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 3aco_1_A DATA FIRST_RESID 16 DATA SEQUENCE DSFWEVGNYK RTVKRIDDGH RLCSDLXNCL HERARIEKAY AQQLTEWARR DATA SEQUENCE WRQLVEKGPQ YGTVEKAWXA FXSEAERVSE LHLEVKASLX NDDFEKIKNW DATA SEQUENCE QKEAFHKQXX GGFKETKEAE DGFRKAQKPW AKKLKEVEAA KKAHHAACKE DATA SEQUENCE EKLAISREAN SKADPSLNPE QLKKLQDKIE KCKQDVLKTK EKYEKSLKEL DATA SEQUENCE DQGTPQYXEN XEQVFEQCQQ FEEKRLRFFR EVLLEVQKHL DLSNVAGYKA DATA SEQUENCE IYHDLEQSIR AADAVEDLRW FRANHGPGXA XNWP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 16 D C 0.000 176.320 176.300 0.033 0.000 2.045 16 D CA 0.000 54.013 54.000 0.022 0.000 0.868 16 D CB 0.000 40.816 40.800 0.027 0.000 0.688 17 S N -0.194 115.543 115.700 0.062 0.000 2.568 17 S HA 0.100 4.575 4.470 0.009 0.000 0.282 17 S C 1.200 175.833 174.600 0.055 0.000 1.338 17 S CA -0.201 58.059 58.200 0.100 0.000 1.045 17 S CB 0.117 63.421 63.200 0.173 0.000 0.873 17 S HN 0.235 nan 8.310 nan 0.000 0.516 18 F N 3.612 123.476 119.950 -0.144 0.000 2.202 18 F HA -0.016 4.516 4.527 0.009 0.000 0.301 18 F C 1.089 176.676 175.800 -0.356 0.000 1.082 18 F CA 1.341 59.135 58.000 -0.344 0.000 1.313 18 F CB -0.328 38.305 39.000 -0.611 0.000 1.024 18 F HN 0.731 nan 8.300 nan 0.000 0.495 19 W N 1.117 122.283 121.300 -0.224 0.000 2.800 19 W HA 0.057 4.722 4.660 0.009 0.000 0.249 19 W C 0.846 177.244 176.519 -0.201 0.000 1.294 19 W CA -0.156 57.011 57.345 -0.297 0.000 1.402 19 W CB -0.458 28.919 29.460 -0.138 0.000 1.126 19 W HN -0.236 nan 8.180 nan 0.000 0.652 20 E N 1.104 121.333 120.200 0.049 0.000 2.415 20 E HA 0.021 4.376 4.350 0.009 0.000 0.263 20 E C 0.366 176.980 176.600 0.023 0.000 0.995 20 E CA 0.035 56.481 56.400 0.076 0.000 0.915 20 E CB 1.071 30.797 29.700 0.042 0.000 0.951 20 E HN -0.225 nan 8.360 nan 0.000 0.449 21 V N 2.743 122.741 119.914 0.139 0.000 2.726 21 V HA -0.033 4.092 4.120 0.009 0.000 0.304 21 V C 1.709 177.808 176.094 0.009 0.000 1.115 21 V CA 1.765 64.149 62.300 0.140 0.000 1.264 21 V CB -0.043 31.896 31.823 0.195 0.000 0.867 21 V HN 1.042 nan 8.190 nan 0.000 0.498 22 G N 4.270 113.064 108.800 -0.011 0.000 2.212 22 G HA2 -0.322 3.643 3.960 0.009 0.000 0.266 22 G HA3 -0.322 3.643 3.960 0.009 0.000 0.266 22 G C 0.770 175.310 174.900 -0.600 0.000 0.978 22 G CA 0.476 45.391 45.100 -0.308 0.000 0.632 22 G HN 0.677 nan 8.290 nan 0.000 0.537 23 N N 0.251 118.713 118.700 -0.397 0.000 2.571 23 N HA 0.021 4.766 4.740 0.009 0.000 0.189 23 N C 1.716 176.984 175.510 -0.404 0.000 1.154 23 N CA 1.248 54.086 53.050 -0.354 0.000 0.907 23 N CB -0.441 37.913 38.487 -0.222 0.000 0.977 23 N HN 0.828 nan 8.380 nan 0.000 0.449 24 Y N 1.080 121.111 120.300 -0.448 0.000 2.639 24 Y HA -0.044 4.512 4.550 0.009 0.000 0.297 24 Y C 1.771 177.482 175.900 -0.314 0.000 1.151 24 Y CA 0.335 58.094 58.100 -0.567 0.000 1.335 24 Y CB -0.695 36.989 38.460 -1.293 0.000 0.994 24 Y HN 0.033 nan 8.280 nan 0.000 0.548 25 K N 0.324 120.377 120.400 -0.579 0.000 2.127 25 K HA -0.275 4.050 4.320 0.009 0.000 0.208 25 K C 2.096 178.675 176.600 -0.034 0.000 1.047 25 K CA 1.541 57.667 56.287 -0.268 0.000 0.927 25 K CB -0.365 31.955 32.500 -0.300 0.000 0.716 25 K HN 0.171 nan 8.250 nan 0.000 0.450 26 R N 1.212 121.698 120.500 -0.023 0.000 2.070 26 R HA -0.048 4.297 4.340 0.009 0.000 0.233 26 R C 2.194 178.557 176.300 0.106 0.000 1.137 26 R CA 2.045 58.170 56.100 0.043 0.000 0.945 26 R CB -1.172 29.154 30.300 0.043 0.000 0.845 26 R HN 0.342 nan 8.270 nan 0.000 0.430 27 T N 0.779 115.430 114.554 0.162 0.000 2.803 27 T HA -0.095 4.260 4.350 0.009 0.000 0.269 27 T C 1.818 176.667 174.700 0.248 0.000 1.052 27 T CA 1.401 63.639 62.100 0.230 0.000 1.136 27 T CB -0.074 69.029 68.868 0.392 0.000 0.864 27 T HN 0.019 nan 8.240 nan 0.000 0.467 28 V N 1.151 121.229 119.914 0.275 0.000 2.407 28 V HA -0.058 4.067 4.120 0.009 0.000 0.245 28 V C 2.408 178.619 176.094 0.195 0.000 1.041 28 V CA 1.390 63.866 62.300 0.293 0.000 1.040 28 V CB -0.433 31.611 31.823 0.368 0.000 0.671 28 V HN 0.424 nan 8.190 nan 0.000 0.455 29 K N 0.510 120.997 120.400 0.144 0.000 2.211 29 K HA -0.232 4.093 4.320 0.009 0.000 0.204 29 K C 2.290 178.959 176.600 0.115 0.000 1.047 29 K CA 1.494 57.849 56.287 0.112 0.000 0.935 29 K CB -0.136 32.408 32.500 0.073 0.000 0.728 29 K HN 0.334 nan 8.250 nan 0.000 0.452 30 R N 0.876 121.449 120.500 0.121 0.000 2.081 30 R HA -0.114 4.231 4.340 0.009 0.000 0.235 30 R C 2.129 178.526 176.300 0.161 0.000 1.131 30 R CA 1.611 57.779 56.100 0.113 0.000 0.960 30 R CB -0.267 30.092 30.300 0.097 0.000 0.856 30 R HN 0.240 nan 8.270 nan 0.000 0.436 31 I N 0.981 121.674 120.570 0.205 0.000 2.091 31 I HA -0.323 3.853 4.170 0.009 0.000 0.239 31 I C 1.694 177.954 176.117 0.237 0.000 1.061 31 I CA 1.689 63.167 61.300 0.298 0.000 1.317 31 I CB -0.563 37.568 38.000 0.220 0.000 1.031 31 I HN 0.194 nan 8.210 nan 0.000 0.401 32 D N 0.936 121.438 120.400 0.171 0.000 2.123 32 D HA -0.184 4.461 4.640 0.009 0.000 0.196 32 D C 1.846 178.181 176.300 0.058 0.000 0.992 32 D CA 1.221 55.297 54.000 0.127 0.000 0.833 32 D CB -0.373 40.529 40.800 0.171 0.000 0.954 32 D HN 0.288 nan 8.370 nan 0.000 0.455 33 D N -0.253 120.193 120.400 0.077 0.000 2.149 33 D HA -0.090 4.555 4.640 0.009 0.000 0.198 33 D C 2.188 178.503 176.300 0.025 0.000 0.990 33 D CA 1.273 55.303 54.000 0.050 0.000 0.839 33 D CB -0.601 40.227 40.800 0.046 0.000 0.948 33 D HN 0.289 nan 8.370 nan 0.000 0.460 34 G N -0.337 108.503 108.800 0.067 0.000 2.469 34 G HA2 -0.333 3.632 3.960 0.009 0.000 0.220 34 G HA3 -0.333 3.632 3.960 0.009 0.000 0.220 34 G C 1.537 176.442 174.900 0.009 0.000 1.136 34 G CA 1.393 46.566 45.100 0.122 0.000 0.759 34 G HN 0.381 nan 8.290 nan 0.000 0.562 35 H N 0.355 119.112 119.070 -0.520 0.000 2.299 35 H HA 0.029 4.590 4.556 0.009 0.000 0.302 35 H C 2.620 177.818 175.328 -0.215 0.000 1.078 35 H CA 1.751 57.338 56.048 -0.768 0.000 1.323 35 H CB -0.057 28.973 29.762 -1.220 0.000 1.381 35 H HN 0.170 nan 8.280 nan 0.000 0.498 36 R N 0.929 121.401 120.500 -0.045 0.000 2.105 36 R HA -0.112 4.233 4.340 0.009 0.000 0.239 36 R C 2.221 178.521 176.300 -0.001 0.000 1.135 36 R CA 1.642 57.743 56.100 0.002 0.000 0.967 36 R CB -0.725 29.610 30.300 0.059 0.000 0.861 36 R HN 0.488 nan 8.270 nan 0.000 0.442 37 L N -0.049 121.189 121.223 0.026 0.000 2.083 37 L HA -0.209 4.136 4.340 0.009 0.000 0.209 37 L C 2.820 179.830 176.870 0.233 0.000 1.083 37 L CA 1.182 56.086 54.840 0.106 0.000 0.752 37 L CB -0.490 41.584 42.059 0.025 0.000 0.899 37 L HN 0.234 nan 8.230 nan 0.000 0.433 38 C N -0.856 118.557 119.300 0.189 0.000 2.429 38 C HA -0.140 4.325 4.460 0.009 0.000 0.277 38 C C 3.108 178.080 174.990 -0.030 0.000 1.262 38 C CA 1.124 60.237 59.018 0.160 0.000 1.733 38 C CB -0.692 27.123 27.740 0.124 0.000 2.010 38 C HN 0.502 nan 8.230 nan 0.000 0.483 39 S N 0.854 116.494 115.700 -0.100 0.000 2.368 39 S HA -0.144 4.331 4.470 0.009 0.000 0.224 39 S C 1.403 175.984 174.600 -0.031 0.000 1.029 39 S CA 1.439 59.577 58.200 -0.103 0.000 0.988 39 S CB -0.388 62.755 63.200 -0.093 0.000 0.838 39 S HN 0.585 nan 8.310 nan 0.000 0.462 40 D N 1.065 121.472 120.400 0.013 0.000 2.104 40 D HA -0.010 4.635 4.640 0.009 0.000 0.194 40 D C 0.960 177.282 176.300 0.037 0.000 0.994 40 D CA 0.433 54.458 54.000 0.042 0.000 0.830 40 D CB -0.601 40.236 40.800 0.061 0.000 0.959 40 D HN 0.195 nan 8.370 nan 0.000 0.452 44 C N 2.242 121.620 119.300 0.130 0.000 2.432 44 C HA 0.156 4.622 4.460 0.009 0.000 0.277 44 C C 2.520 177.567 174.990 0.096 0.000 1.249 44 C CA 0.685 59.755 59.018 0.087 0.000 1.725 44 C CB -1.188 26.581 27.740 0.047 0.000 2.028 44 C HN 0.355 nan 8.230 nan 0.000 0.477 45 L N -0.047 121.251 121.223 0.126 0.000 2.093 45 L HA -0.091 4.255 4.340 0.009 0.000 0.208 45 L C 2.609 179.581 176.870 0.169 0.000 1.085 45 L CA 1.951 56.870 54.840 0.132 0.000 0.755 45 L CB -1.063 41.087 42.059 0.152 0.000 0.904 45 L HN 0.514 nan 8.230 nan 0.000 0.435 46 H N 0.716 119.875 119.070 0.150 0.000 2.290 46 H HA -0.188 4.374 4.556 0.010 0.000 0.298 46 H C 2.134 177.480 175.328 0.030 0.000 1.087 46 H CA 2.087 58.177 56.048 0.070 0.000 1.291 46 H CB 0.047 29.880 29.762 0.118 0.000 1.369 46 H HN 0.260 nan 8.280 nan 0.000 0.492 47 E N -0.501 119.680 120.200 -0.031 0.000 2.085 47 E HA -0.246 4.109 4.350 0.009 0.000 0.194 47 E C 2.408 178.956 176.600 -0.087 0.000 0.994 47 E CA 1.131 57.469 56.400 -0.104 0.000 0.801 47 E CB -0.056 29.643 29.700 -0.002 0.000 0.743 47 E HN 0.222 nan 8.360 nan 0.000 0.453 48 R N 1.165 121.648 120.500 -0.028 0.000 2.091 48 R HA -0.128 4.218 4.340 0.009 0.000 0.238 48 R C 1.975 178.257 176.300 -0.030 0.000 1.136 48 R CA 1.710 57.799 56.100 -0.018 0.000 0.959 48 R CB -0.741 29.564 30.300 0.008 0.000 0.856 48 R HN 0.166 nan 8.270 nan 0.000 0.437 49 A N 0.431 123.222 122.820 -0.048 0.000 1.908 49 A HA -0.161 4.164 4.320 0.009 0.000 0.218 49 A C 2.278 179.811 177.584 -0.086 0.000 1.181 49 A CA 1.641 53.645 52.037 -0.055 0.000 0.627 49 A CB -0.559 18.403 19.000 -0.063 0.000 0.818 49 A HN 0.385 nan 8.150 nan 0.000 0.445 50 R N -0.759 119.638 120.500 -0.172 0.000 2.091 50 R HA -0.124 4.222 4.340 0.009 0.000 0.238 50 R C 2.034 178.293 176.300 -0.069 0.000 1.136 50 R CA 1.780 57.789 56.100 -0.152 0.000 0.959 50 R CB -0.459 29.714 30.300 -0.211 0.000 0.856 50 R HN 0.616 nan 8.270 nan 0.000 0.437 51 I N 0.742 121.278 120.570 -0.056 0.000 2.179 51 I HA -0.267 3.908 4.170 0.009 0.000 0.242 51 I C 2.224 178.343 176.117 0.004 0.000 1.088 51 I CA 1.206 62.489 61.300 -0.029 0.000 1.357 51 I CB -0.204 37.773 38.000 -0.039 0.000 1.051 51 I HN 0.156 nan 8.210 nan 0.000 0.409 52 E N 0.735 120.952 120.200 0.029 0.000 2.077 52 E HA -0.274 4.081 4.350 0.009 0.000 0.193 52 E C 2.059 178.722 176.600 0.106 0.000 0.989 52 E CA 1.158 57.624 56.400 0.110 0.000 0.800 52 E CB -0.300 29.493 29.700 0.156 0.000 0.746 52 E HN 0.449 nan 8.360 nan 0.000 0.452 53 K N 0.551 120.981 120.400 0.049 0.000 2.097 53 K HA -0.059 4.266 4.320 0.009 0.000 0.205 53 K C 2.088 178.705 176.600 0.029 0.000 1.050 53 K CA 0.985 57.291 56.287 0.033 0.000 0.938 53 K CB -0.012 32.488 32.500 -0.001 0.000 0.718 53 K HN 0.051 nan 8.250 nan 0.000 0.442 54 A N 0.670 123.506 122.820 0.028 0.000 1.865 54 A HA -0.224 4.101 4.320 0.009 0.000 0.217 54 A C 2.062 179.683 177.584 0.062 0.000 1.191 54 A CA 1.561 53.617 52.037 0.032 0.000 0.623 54 A CB -1.027 17.987 19.000 0.023 0.000 0.826 54 A HN 0.543 nan 8.150 nan 0.000 0.444 55 Y N 0.760 121.002 120.300 -0.097 0.000 2.097 55 Y HA -0.180 4.372 4.550 0.003 0.000 0.282 55 Y C 2.722 178.554 175.900 -0.114 0.000 1.152 55 Y CA 1.343 59.352 58.100 -0.152 0.000 1.136 55 Y CB -0.864 37.412 38.460 -0.307 0.000 0.975 55 Y HN 0.310 nan 8.280 nan 0.000 0.498 56 A N -0.218 122.522 122.820 -0.133 0.000 1.902 56 A HA -0.267 4.059 4.320 0.009 0.000 0.217 56 A C 2.186 179.720 177.584 -0.084 0.000 1.181 56 A CA 1.885 53.834 52.037 -0.145 0.000 0.623 56 A CB -0.954 18.051 19.000 0.008 0.000 0.818 56 A HN 0.570 nan 8.150 nan 0.000 0.443 57 Q N -0.472 119.310 119.800 -0.030 0.000 2.061 57 Q HA -0.263 4.082 4.340 0.009 0.000 0.204 57 Q C 2.178 178.180 176.000 0.002 0.000 0.984 57 Q CA 2.505 58.305 55.803 -0.004 0.000 0.846 57 Q CB -0.372 28.370 28.738 0.008 0.000 0.902 57 Q HN 0.740 nan 8.270 nan 0.000 0.421 58 Q N -0.754 119.039 119.800 -0.010 0.000 2.079 58 Q HA -0.062 4.283 4.340 0.009 0.000 0.200 58 Q C 1.953 177.969 176.000 0.026 0.000 0.974 58 Q CA 1.327 57.140 55.803 0.016 0.000 0.840 58 Q CB -0.080 28.669 28.738 0.019 0.000 0.898 58 Q HN 0.461 nan 8.270 nan 0.000 0.430 59 L N -0.551 120.617 121.223 -0.091 0.000 2.141 59 L HA -0.162 4.183 4.340 0.009 0.000 0.209 59 L C 2.158 179.113 176.870 0.143 0.000 1.094 59 L CA 1.203 56.018 54.840 -0.041 0.000 0.763 59 L CB -0.307 41.599 42.059 -0.257 0.000 0.908 59 L HN 0.279 nan 8.230 nan 0.000 0.437 60 T N -1.021 113.577 114.554 0.074 0.000 2.857 60 T HA -0.133 4.222 4.350 0.009 0.000 0.266 60 T C 1.697 176.463 174.700 0.109 0.000 1.048 60 T CA 1.047 63.199 62.100 0.087 0.000 1.139 60 T CB 0.010 68.901 68.868 0.039 0.000 0.874 60 T HN 0.350 nan 8.240 nan 0.000 0.455 61 E N -0.025 120.247 120.200 0.119 0.000 2.072 61 E HA -0.084 4.271 4.350 0.009 0.000 0.190 61 E C 1.747 178.454 176.600 0.177 0.000 0.982 61 E CA 0.777 57.241 56.400 0.108 0.000 0.803 61 E CB -0.141 29.615 29.700 0.092 0.000 0.755 61 E HN 0.540 nan 8.360 nan 0.000 0.453 62 W N 1.701 123.046 121.300 0.075 0.000 2.317 62 W HA -0.278 4.385 4.660 0.006 0.000 0.318 62 W C 2.362 179.015 176.519 0.224 0.000 1.227 62 W CA 2.451 59.908 57.345 0.186 0.000 1.269 62 W CB -0.578 28.992 29.460 0.183 0.000 1.155 62 W HN 0.056 nan 8.180 nan 0.000 0.484 63 A N 0.686 123.659 122.820 0.255 0.000 1.883 63 A HA -0.244 4.081 4.320 0.009 0.000 0.217 63 A C 2.167 179.722 177.584 -0.049 0.000 1.186 63 A CA 2.182 54.239 52.037 0.033 0.000 0.624 63 A CB -1.175 17.913 19.000 0.147 0.000 0.822 63 A HN 0.468 nan 8.150 nan 0.000 0.444 64 R N -0.258 120.235 120.500 -0.012 0.000 2.091 64 R HA -0.198 4.147 4.340 0.009 0.000 0.238 64 R C 2.430 178.650 176.300 -0.133 0.000 1.136 64 R CA 1.898 57.964 56.100 -0.056 0.000 0.959 64 R CB -0.357 29.924 30.300 -0.031 0.000 0.856 64 R HN 0.575 nan 8.270 nan 0.000 0.437 65 R N -0.493 119.903 120.500 -0.174 0.000 2.073 65 R HA -0.157 4.189 4.340 0.009 0.000 0.234 65 R C 1.590 177.562 176.300 -0.547 0.000 1.134 65 R CA 2.023 57.912 56.100 -0.351 0.000 0.952 65 R CB -0.414 29.659 30.300 -0.379 0.000 0.850 65 R HN 0.360 nan 8.270 nan 0.000 0.433 66 W N 0.221 121.286 121.300 -0.392 0.000 2.905 66 W HA 0.183 4.846 4.660 0.006 0.000 0.251 66 W C 2.365 178.630 176.519 -0.424 0.000 1.305 66 W CA 0.067 57.126 57.345 -0.477 0.000 1.465 66 W CB 0.144 29.162 29.460 -0.736 0.000 1.122 66 W HN 0.139 nan 8.180 nan 0.000 0.659 67 R N 0.228 120.626 120.500 -0.169 0.000 2.090 67 R HA -0.142 4.203 4.340 0.009 0.000 0.228 67 R C 2.117 178.313 176.300 -0.173 0.000 1.110 67 R CA 1.176 57.185 56.100 -0.152 0.000 0.973 67 R CB -0.091 30.147 30.300 -0.104 0.000 0.869 67 R HN 0.064 nan 8.270 nan 0.000 0.440 68 Q N 0.682 120.365 119.800 -0.195 0.000 2.049 68 Q HA -0.091 4.255 4.340 0.009 0.000 0.198 68 Q C 2.256 178.120 176.000 -0.227 0.000 0.971 68 Q CA 1.218 56.907 55.803 -0.191 0.000 0.833 68 Q CB -0.237 28.387 28.738 -0.189 0.000 0.896 68 Q HN 0.390 nan 8.270 nan 0.000 0.434 69 L N 0.054 121.084 121.223 -0.321 0.000 2.127 69 L HA -0.177 4.168 4.340 0.009 0.000 0.211 69 L C 2.316 179.032 176.870 -0.257 0.000 1.089 69 L CA 0.797 55.438 54.840 -0.332 0.000 0.757 69 L CB -0.365 41.332 42.059 -0.603 0.000 0.899 69 L HN 0.043 nan 8.230 nan 0.000 0.434 70 V N -0.744 118.985 119.914 -0.307 0.000 2.535 70 V HA -0.167 3.958 4.120 0.009 0.000 0.246 70 V C 2.251 178.199 176.094 -0.243 0.000 1.045 70 V CA 1.256 63.304 62.300 -0.420 0.000 1.058 70 V CB -0.227 31.215 31.823 -0.635 0.000 0.689 70 V HN 0.409 nan 8.190 nan 0.000 0.461 71 E N 0.404 120.495 120.200 -0.182 0.000 2.051 71 E HA -0.199 4.156 4.350 0.009 0.000 0.192 71 E C 1.901 178.453 176.600 -0.080 0.000 0.991 71 E CA 1.111 57.444 56.400 -0.112 0.000 0.799 71 E CB -0.111 29.532 29.700 -0.095 0.000 0.748 71 E HN 0.513 nan 8.360 nan 0.000 0.449 72 K N 0.578 120.922 120.400 -0.093 0.000 2.505 72 K HA 0.081 4.406 4.320 0.009 0.000 0.192 72 K C 0.589 177.158 176.600 -0.051 0.000 1.025 72 K CA -0.049 56.200 56.287 -0.063 0.000 1.086 72 K CB 0.629 33.084 32.500 -0.074 0.000 0.840 72 K HN 0.007 nan 8.250 nan 0.000 0.514 73 G N 1.783 110.540 108.800 -0.071 0.000 2.462 73 G HA2 0.164 4.129 3.960 0.009 0.000 0.319 73 G HA3 0.164 4.129 3.960 0.009 0.000 0.319 73 G C -1.796 173.113 174.900 0.015 0.000 1.171 73 G CA -1.155 43.919 45.100 -0.044 0.000 0.920 73 G HN -0.096 nan 8.290 nan 0.000 0.499 74 P HA 0.012 nan 4.420 nan 0.000 0.247 74 P C 0.135 177.544 177.300 0.182 0.000 1.225 74 P CA 0.230 63.411 63.100 0.134 0.000 0.768 74 P CB 0.434 32.207 31.700 0.122 0.000 1.020 75 Q N 1.592 121.447 119.800 0.091 0.000 2.279 75 Q HA 0.260 4.605 4.340 0.009 0.000 0.256 75 Q C -0.673 175.327 176.000 0.001 0.000 0.937 75 Q CA -0.552 55.262 55.803 0.020 0.000 0.933 75 Q CB 0.062 28.868 28.738 0.114 0.000 1.189 75 Q HN 0.244 nan 8.270 nan 0.000 0.417 76 Y N 1.906 122.209 120.300 0.005 0.000 2.693 76 Y HA 0.910 5.465 4.550 0.009 0.000 0.331 76 Y C 0.695 176.509 175.900 -0.144 0.000 1.092 76 Y CA -0.759 57.275 58.100 -0.111 0.000 1.131 76 Y CB 0.433 38.797 38.460 -0.160 0.000 1.318 76 Y HN 0.831 nan 8.280 nan 0.000 0.510 77 G N 0.236 108.967 108.800 -0.114 0.000 2.598 77 G HA2 -0.273 3.692 3.960 0.009 0.000 0.244 77 G HA3 -0.273 3.692 3.960 0.009 0.000 0.244 77 G C 0.759 175.600 174.900 -0.097 0.000 1.302 77 G CA 0.793 45.813 45.100 -0.133 0.000 0.903 77 G HN 1.642 nan 8.290 nan 0.000 0.575 78 T N -2.104 112.417 114.554 -0.055 0.000 2.867 78 T HA 0.010 4.365 4.350 0.009 0.000 0.268 78 T C 2.346 177.035 174.700 -0.018 0.000 1.057 78 T CA 2.560 64.644 62.100 -0.027 0.000 1.136 78 T CB -0.264 68.600 68.868 -0.007 0.000 0.874 78 T HN 1.103 nan 8.240 nan 0.000 0.466 79 V N 1.839 121.726 119.914 -0.045 0.000 2.667 79 V HA -0.061 4.064 4.120 0.009 0.000 0.252 79 V C 2.678 178.807 176.094 0.058 0.000 1.065 79 V CA 1.819 64.106 62.300 -0.022 0.000 1.083 79 V CB -0.640 31.128 31.823 -0.092 0.000 0.692 79 V HN 0.632 nan 8.190 nan 0.000 0.468 80 E N 0.221 120.430 120.200 0.015 0.000 2.274 80 E HA -0.171 4.184 4.350 0.009 0.000 0.194 80 E C 2.047 178.705 176.600 0.098 0.000 0.996 80 E CA 0.789 57.233 56.400 0.073 0.000 0.840 80 E CB 0.122 29.810 29.700 -0.020 0.000 0.772 80 E HN 0.584 nan 8.360 nan 0.000 0.491 81 K N -0.224 120.213 120.400 0.062 0.000 2.211 81 K HA 0.099 4.424 4.320 0.009 0.000 0.201 81 K C 2.051 178.719 176.600 0.113 0.000 1.052 81 K CA 0.597 56.921 56.287 0.061 0.000 0.973 81 K CB 0.204 32.713 32.500 0.015 0.000 0.766 81 K HN 0.034 nan 8.250 nan 0.000 0.466 82 A N 1.332 124.230 122.820 0.130 0.000 1.969 82 A HA -0.140 4.185 4.320 0.009 0.000 0.218 82 A C 0.863 178.666 177.584 0.366 0.000 1.169 82 A CA 0.600 52.735 52.037 0.163 0.000 0.635 82 A CB -0.356 18.713 19.000 0.115 0.000 0.810 82 A HN 0.331 nan 8.150 nan 0.000 0.445 89 E N 2.776 122.988 120.200 0.020 0.000 2.070 89 E HA -0.205 4.150 4.350 0.009 0.000 0.197 89 E C 1.935 178.588 176.600 0.090 0.000 1.004 89 E CA 1.753 58.137 56.400 -0.026 0.000 0.805 89 E CB -0.323 29.343 29.700 -0.056 0.000 0.744 89 E HN 0.470 nan 8.360 nan 0.000 0.451 90 A N 1.242 124.200 122.820 0.229 0.000 1.883 90 A HA -0.238 4.087 4.320 0.009 0.000 0.217 90 A C 2.038 179.703 177.584 0.136 0.000 1.186 90 A CA 1.975 54.162 52.037 0.250 0.000 0.624 90 A CB -0.633 18.703 19.000 0.561 0.000 0.822 90 A HN 0.422 nan 8.150 nan 0.000 0.444 91 E N -0.768 119.504 120.200 0.120 0.000 2.150 91 E HA -0.151 4.204 4.350 0.009 0.000 0.193 91 E C 2.297 178.923 176.600 0.042 0.000 0.985 91 E CA 1.047 57.489 56.400 0.069 0.000 0.814 91 E CB -0.118 29.614 29.700 0.053 0.000 0.752 91 E HN 0.579 nan 8.360 nan 0.000 0.466 92 R N 0.210 120.731 120.500 0.036 0.000 2.100 92 R HA -0.000 4.345 4.340 0.009 0.000 0.220 92 R C 2.390 178.715 176.300 0.042 0.000 1.091 92 R CA 0.558 56.671 56.100 0.022 0.000 0.986 92 R CB -0.135 30.161 30.300 -0.006 0.000 0.888 92 R HN -0.001 nan 8.270 nan 0.000 0.444 93 V N 0.647 120.605 119.914 0.073 0.000 2.407 93 V HA -0.259 3.866 4.120 0.009 0.000 0.248 93 V C 2.404 178.586 176.094 0.146 0.000 1.055 93 V CA 2.088 64.474 62.300 0.142 0.000 1.049 93 V CB -0.320 31.629 31.823 0.211 0.000 0.662 93 V HN 0.368 nan 8.190 nan 0.000 0.455 94 S N -0.737 114.998 115.700 0.058 0.000 2.383 94 S HA -0.277 4.198 4.470 0.009 0.000 0.229 94 S C 2.076 176.714 174.600 0.065 0.000 1.030 94 S CA 2.082 60.299 58.200 0.028 0.000 1.002 94 S CB -0.270 62.922 63.200 -0.013 0.000 0.829 94 S HN 0.715 nan 8.310 nan 0.000 0.467 95 E N 0.235 120.457 120.200 0.037 0.000 2.072 95 E HA -0.070 4.285 4.350 0.009 0.000 0.191 95 E C 2.127 178.725 176.600 -0.003 0.000 0.985 95 E CA 1.013 57.424 56.400 0.017 0.000 0.801 95 E CB -0.190 29.514 29.700 0.007 0.000 0.750 95 E HN 0.544 nan 8.360 nan 0.000 0.452 96 L N 0.412 121.616 121.223 -0.033 0.000 2.127 96 L HA -0.216 4.130 4.340 0.009 0.000 0.211 96 L C 2.551 179.310 176.870 -0.184 0.000 1.089 96 L CA 1.020 55.779 54.840 -0.134 0.000 0.757 96 L CB -0.508 41.407 42.059 -0.240 0.000 0.899 96 L HN 0.295 nan 8.230 nan 0.000 0.434 97 H N -0.374 118.687 119.070 -0.015 0.000 2.436 97 H HA -0.000 4.563 4.556 0.012 0.000 0.294 97 H C 2.272 177.602 175.328 0.003 0.000 1.048 97 H CA 1.046 57.105 56.048 0.019 0.000 1.353 97 H CB 0.200 30.017 29.762 0.093 0.000 1.414 97 H HN 0.332 nan 8.280 nan 0.000 0.536 98 L N 0.442 121.718 121.223 0.090 0.000 2.465 98 L HA -0.088 4.258 4.340 0.009 0.000 0.224 98 L C 2.202 179.072 176.870 -0.001 0.000 1.145 98 L CA 0.615 55.479 54.840 0.040 0.000 0.834 98 L CB -0.021 42.052 42.059 0.023 0.000 0.944 98 L HN 0.139 nan 8.230 nan 0.000 0.451 99 E N -0.209 119.978 120.200 -0.022 0.000 2.158 99 E HA -0.109 4.246 4.350 0.009 0.000 0.191 99 E C 2.158 178.717 176.600 -0.068 0.000 0.982 99 E CA 0.555 56.924 56.400 -0.052 0.000 0.823 99 E CB 0.228 29.888 29.700 -0.066 0.000 0.766 99 E HN 0.173 nan 8.360 nan 0.000 0.468 100 V N 1.171 121.051 119.914 -0.057 0.000 2.307 100 V HA -0.245 3.880 4.120 0.009 0.000 0.245 100 V C 2.367 178.445 176.094 -0.027 0.000 1.045 100 V CA 2.020 64.296 62.300 -0.041 0.000 1.024 100 V CB -0.518 31.296 31.823 -0.016 0.000 0.651 100 V HN 0.249 nan 8.190 nan 0.000 0.449 101 K N 0.730 121.127 120.400 -0.004 0.000 2.009 101 K HA -0.220 4.105 4.320 0.009 0.000 0.210 101 K C 2.234 178.811 176.600 -0.039 0.000 1.049 101 K CA 1.800 58.080 56.287 -0.012 0.000 0.929 101 K CB -0.460 32.038 32.500 -0.004 0.000 0.714 101 K HN 0.379 nan 8.250 nan 0.000 0.440 102 A N 0.780 123.571 122.820 -0.048 0.000 1.917 102 A HA -0.200 4.126 4.320 0.009 0.000 0.219 102 A C 2.214 179.738 177.584 -0.099 0.000 1.182 102 A CA 2.368 54.367 52.037 -0.063 0.000 0.633 102 A CB -0.735 18.230 19.000 -0.059 0.000 0.819 102 A HN 0.449 nan 8.150 nan 0.000 0.448 103 S N -0.548 115.054 115.700 -0.163 0.000 2.345 103 S HA 0.080 4.555 4.470 0.009 0.000 0.219 103 S C 1.090 175.574 174.600 -0.192 0.000 1.031 103 S CA 0.365 58.367 58.200 -0.330 0.000 0.984 103 S CB -0.525 62.270 63.200 -0.674 0.000 0.874 103 S HN 0.475 nan 8.310 nan 0.000 0.451 107 D N 0.955 121.368 120.400 0.023 0.000 2.652 107 D HA 0.120 4.765 4.640 0.009 0.000 0.261 107 D C 1.009 177.375 176.300 0.109 0.000 1.024 107 D CA 0.845 54.875 54.000 0.050 0.000 0.958 107 D CB 0.188 40.978 40.800 -0.017 0.000 1.113 107 D HN 0.086 nan 8.370 nan 0.000 0.471 108 D N 0.144 120.616 120.400 0.120 0.000 2.091 108 D HA -0.114 4.531 4.640 0.009 0.000 0.199 108 D C 1.901 178.278 176.300 0.127 0.000 0.980 108 D CA 0.534 54.601 54.000 0.111 0.000 0.831 108 D CB -0.457 40.411 40.800 0.114 0.000 0.987 108 D HN 0.145 nan 8.370 nan 0.000 0.460 109 F N 2.224 122.186 119.950 0.020 0.000 2.075 109 F HA -0.188 4.345 4.527 0.010 0.000 0.297 109 F C 2.326 178.154 175.800 0.046 0.000 1.113 109 F CA 1.382 59.397 58.000 0.026 0.000 1.218 109 F CB 0.165 39.187 39.000 0.036 0.000 0.984 109 F HN -0.243 nan 8.300 nan 0.000 0.472 110 E N 0.662 121.087 120.200 0.375 0.000 2.110 110 E HA -0.251 4.104 4.350 0.009 0.000 0.193 110 E C 2.109 178.795 176.600 0.142 0.000 0.988 110 E CA 1.194 57.742 56.400 0.245 0.000 0.804 110 E CB -0.437 29.391 29.700 0.213 0.000 0.745 110 E HN 0.489 nan 8.360 nan 0.000 0.458 111 K N 0.729 121.217 120.400 0.147 0.000 2.057 111 K HA -0.095 4.230 4.320 0.009 0.000 0.207 111 K C 2.186 178.949 176.600 0.271 0.000 1.049 111 K CA 1.055 57.457 56.287 0.191 0.000 0.931 111 K CB -0.123 32.482 32.500 0.174 0.000 0.714 111 K HN 0.034 nan 8.250 nan 0.000 0.440 112 I N 1.041 121.721 120.570 0.183 0.000 2.315 112 I HA -0.222 3.954 4.170 0.009 0.000 0.248 112 I C 2.478 178.654 176.117 0.099 0.000 1.117 112 I CA 1.058 62.484 61.300 0.209 0.000 1.404 112 I CB -0.204 37.773 38.000 -0.038 0.000 1.071 112 I HN 0.203 nan 8.210 nan 0.000 0.419 113 K N 0.925 121.297 120.400 -0.047 0.000 2.283 113 K HA -0.151 4.174 4.320 0.009 0.000 0.202 113 K C 1.669 178.299 176.600 0.049 0.000 1.048 113 K CA 1.134 57.380 56.287 -0.068 0.000 0.948 113 K CB 0.106 32.533 32.500 -0.121 0.000 0.742 113 K HN 0.310 nan 8.250 nan 0.000 0.458 114 N N -0.208 118.549 118.700 0.095 0.000 2.258 114 N HA -0.107 4.638 4.740 0.009 0.000 0.183 114 N C 1.240 176.782 175.510 0.054 0.000 1.029 114 N CA 0.869 53.965 53.050 0.078 0.000 0.857 114 N CB -0.567 37.970 38.487 0.084 0.000 1.008 114 N HN 0.278 nan 8.380 nan 0.000 0.433 115 W N 2.913 124.137 121.300 -0.126 0.000 2.321 115 W HA -0.205 4.460 4.660 0.008 0.000 0.306 115 W C 2.539 178.934 176.519 -0.206 0.000 1.217 115 W CA 1.845 58.995 57.345 -0.324 0.000 1.257 115 W CB -0.097 28.853 29.460 -0.850 0.000 1.145 115 W HN 0.179 nan 8.180 nan 0.000 0.509 116 Q N 0.838 120.831 119.800 0.322 0.000 1.917 116 Q HA -0.322 4.023 4.340 0.009 0.000 0.205 116 Q C 2.364 178.522 176.000 0.264 0.000 0.988 116 Q CA 2.786 58.811 55.803 0.371 0.000 0.851 116 Q CB -0.555 28.293 28.738 0.183 0.000 0.916 116 Q HN 0.419 nan 8.270 nan 0.000 0.424 117 K N 0.082 120.592 120.400 0.184 0.000 1.988 117 K HA -0.163 4.163 4.320 0.009 0.000 0.221 117 K C 0.664 177.315 176.600 0.084 0.000 1.053 117 K CA 1.571 57.967 56.287 0.182 0.000 0.959 117 K CB -0.482 32.094 32.500 0.125 0.000 0.728 117 K HN 0.067 nan 8.250 nan 0.000 0.447 118 E N 0.888 121.069 120.200 -0.031 0.000 2.323 118 E HA 0.130 4.485 4.350 0.009 0.000 0.313 118 E C -0.136 176.255 176.600 -0.348 0.000 1.236 118 E CA 0.567 56.892 56.400 -0.125 0.000 1.333 118 E CB 0.681 30.313 29.700 -0.113 0.000 1.138 118 E HN 0.547 nan 8.360 nan 0.000 0.492 119 A N 0.819 123.431 122.820 -0.346 0.000 2.263 119 A HA 0.087 4.412 4.320 0.009 0.000 0.150 119 A C -0.042 177.248 177.584 -0.490 0.000 1.963 119 A CA -0.415 51.229 52.037 -0.655 0.000 1.452 119 A CB 0.078 18.218 19.000 -1.433 0.000 1.568 119 A HN 0.203 nan 8.150 nan 0.000 0.323 120 F N 1.923 121.843 119.950 -0.050 0.000 2.359 120 F HA 0.405 4.937 4.527 0.009 0.000 0.370 120 F C 0.275 176.179 175.800 0.173 0.000 1.077 120 F CA -0.684 57.320 58.000 0.007 0.000 1.136 120 F CB 0.768 39.597 39.000 -0.285 0.000 1.387 120 F HN 0.363 nan 8.300 nan 0.000 0.468 121 H N 4.350 123.555 119.070 0.226 0.000 3.215 121 H HA 0.066 4.628 4.556 0.009 0.000 0.253 121 H C 0.087 175.587 175.328 0.286 0.000 1.102 121 H CA 0.010 56.168 56.048 0.183 0.000 1.482 121 H CB 0.328 30.137 29.762 0.079 0.000 1.542 121 H HN 0.168 nan 8.280 nan 0.000 0.498 122 K N 5.229 125.632 120.400 0.004 0.000 2.316 122 K HA 0.100 4.425 4.320 0.009 0.000 0.289 122 K C -0.349 176.031 176.600 -0.367 0.000 1.070 122 K CA -0.129 56.094 56.287 -0.107 0.000 0.928 122 K CB 0.405 32.863 32.500 -0.069 0.000 1.039 122 K HN 0.822 nan 8.250 nan 0.000 0.480 127 G N 0.771 109.343 108.800 -0.380 0.000 2.542 127 G HA2 0.425 4.390 3.960 0.009 0.000 0.391 127 G HA3 0.425 4.390 3.960 0.009 0.000 0.391 127 G C -0.497 174.185 174.900 -0.364 0.000 1.551 127 G CA -1.059 43.805 45.100 -0.395 0.000 0.946 127 G HN 0.814 nan 8.290 nan 0.000 0.662 128 F N 2.801 122.727 119.950 -0.040 0.000 2.538 128 F HA 0.304 4.836 4.527 0.008 0.000 0.371 128 F C 1.907 177.733 175.800 0.042 0.000 1.087 128 F CA -0.229 57.779 58.000 0.014 0.000 1.250 128 F CB 1.190 40.242 39.000 0.086 0.000 1.110 128 F HN 0.464 nan 8.300 nan 0.000 0.570 129 K N 2.698 123.249 120.400 0.253 0.000 2.442 129 K HA -0.153 4.173 4.320 0.009 0.000 0.198 129 K C 1.124 177.773 176.600 0.083 0.000 1.044 129 K CA 1.164 57.557 56.287 0.176 0.000 0.948 129 K CB 0.128 32.798 32.500 0.283 0.000 0.762 129 K HN 0.671 nan 8.250 nan 0.000 0.472 130 E N -0.589 119.670 120.200 0.099 0.000 2.250 130 E HA -0.032 4.324 4.350 0.009 0.000 0.192 130 E C 1.760 178.309 176.600 -0.085 0.000 0.986 130 E CA 0.727 57.057 56.400 -0.118 0.000 0.849 130 E CB -0.357 29.161 29.700 -0.302 0.000 0.797 130 E HN 0.195 nan 8.360 nan 0.000 0.482 131 T N 2.102 116.706 114.554 0.083 0.000 2.732 131 T HA -0.067 4.288 4.350 0.009 0.000 0.261 131 T C 1.865 176.606 174.700 0.069 0.000 1.040 131 T CA 1.184 63.347 62.100 0.105 0.000 1.145 131 T CB -0.043 68.933 68.868 0.180 0.000 0.866 131 T HN 0.131 nan 8.240 nan 0.000 0.427 132 K N 0.839 121.274 120.400 0.057 0.000 2.063 132 K HA -0.152 4.173 4.320 0.009 0.000 0.208 132 K C 2.376 178.969 176.600 -0.012 0.000 1.048 132 K CA 1.363 57.672 56.287 0.037 0.000 0.928 132 K CB -0.200 32.318 32.500 0.029 0.000 0.713 132 K HN 0.206 nan 8.250 nan 0.000 0.442 133 E N 0.936 121.107 120.200 -0.047 0.000 2.136 133 E HA -0.260 4.096 4.350 0.009 0.000 0.202 133 E C 1.607 178.114 176.600 -0.154 0.000 1.019 133 E CA 1.994 58.331 56.400 -0.105 0.000 0.819 133 E CB -0.116 29.496 29.700 -0.146 0.000 0.739 133 E HN 0.358 nan 8.360 nan 0.000 0.458 134 A N -0.508 122.231 122.820 -0.135 0.000 1.956 134 A HA 0.054 4.379 4.320 0.009 0.000 0.212 134 A C 2.094 179.636 177.584 -0.070 0.000 1.188 134 A CA 1.082 52.992 52.037 -0.211 0.000 0.675 134 A CB -0.484 18.477 19.000 -0.065 0.000 0.845 134 A HN 0.256 nan 8.150 nan 0.000 0.455 135 E N 1.285 121.542 120.200 0.096 0.000 2.021 135 E HA -0.224 4.131 4.350 0.009 0.000 0.200 135 E C 1.282 177.911 176.600 0.049 0.000 1.015 135 E CA 2.088 58.597 56.400 0.181 0.000 0.824 135 E CB -0.300 29.502 29.700 0.169 0.000 0.762 135 E HN 0.512 nan 8.360 nan 0.000 0.454 136 D N -0.687 119.718 120.400 0.009 0.000 2.178 136 D HA -0.082 4.563 4.640 0.009 0.000 0.201 136 D C 1.864 178.120 176.300 -0.074 0.000 0.980 136 D CA 1.304 55.295 54.000 -0.014 0.000 0.842 136 D CB -0.722 40.071 40.800 -0.011 0.000 0.948 136 D HN 0.407 nan 8.370 nan 0.000 0.472 137 G N -0.237 108.471 108.800 -0.153 0.000 2.422 137 G HA2 -0.221 3.744 3.960 0.009 0.000 0.218 137 G HA3 -0.221 3.744 3.960 0.009 0.000 0.218 137 G C 1.529 176.264 174.900 -0.275 0.000 1.146 137 G CA 0.134 45.093 45.100 -0.234 0.000 0.769 137 G HN 0.235 nan 8.290 nan 0.000 0.547 138 F N 0.466 120.242 119.950 -0.289 0.000 2.098 138 F HA 0.090 4.622 4.527 0.008 0.000 0.294 138 F C 3.056 178.618 175.800 -0.398 0.000 1.107 138 F CA 0.865 58.555 58.000 -0.517 0.000 1.234 138 F CB -0.055 38.171 39.000 -1.290 0.000 1.002 138 F HN -0.069 nan 8.300 nan 0.000 0.472 139 R N 0.360 120.782 120.500 -0.129 0.000 2.113 139 R HA -0.249 4.096 4.340 0.009 0.000 0.244 139 R C 2.105 178.441 176.300 0.060 0.000 1.142 139 R CA 1.855 57.975 56.100 0.034 0.000 0.953 139 R CB -0.454 29.890 30.300 0.074 0.000 0.860 139 R HN 0.076 nan 8.270 nan 0.000 0.438 140 K N 0.908 121.320 120.400 0.021 0.000 1.987 140 K HA -0.139 4.187 4.320 0.009 0.000 0.216 140 K C 1.844 178.487 176.600 0.073 0.000 1.051 140 K CA 2.092 58.398 56.287 0.032 0.000 0.942 140 K CB -0.641 31.854 32.500 -0.008 0.000 0.722 140 K HN 0.160 nan 8.250 nan 0.000 0.444 141 A N 0.067 122.925 122.820 0.064 0.000 2.125 141 A HA -0.144 4.181 4.320 0.009 0.000 0.219 141 A C 1.468 179.207 177.584 0.259 0.000 1.156 141 A CA 1.478 53.590 52.037 0.124 0.000 0.671 141 A CB -0.398 18.647 19.000 0.074 0.000 0.794 141 A HN 0.569 nan 8.150 nan 0.000 0.459 142 Q N -1.070 118.882 119.800 0.254 0.000 2.553 142 Q HA 0.275 4.620 4.340 0.009 0.000 0.395 142 Q C 0.574 176.731 176.000 0.261 0.000 0.971 142 Q CA -0.156 55.870 55.803 0.371 0.000 1.090 142 Q CB 0.216 29.177 28.738 0.371 0.000 1.328 142 Q HN 0.341 nan 8.270 nan 0.000 0.413 143 K N -0.064 120.464 120.400 0.214 0.000 2.353 143 K HA 0.213 4.538 4.320 0.009 0.000 0.206 143 K C -1.350 175.325 176.600 0.125 0.000 1.191 143 K CA 0.344 56.717 56.287 0.144 0.000 0.897 143 K CB -0.134 32.429 32.500 0.105 0.000 1.283 143 K HN 0.174 nan 8.250 nan 0.000 0.477 144 P HA -0.127 nan 4.420 nan 0.000 0.222 144 P C 0.782 178.138 177.300 0.095 0.000 1.147 144 P CA 1.010 64.174 63.100 0.108 0.000 0.790 144 P CB 0.024 31.804 31.700 0.134 0.000 0.780 145 W N 0.986 122.228 121.300 -0.097 0.000 2.580 145 W HA 0.321 4.987 4.660 0.009 0.000 0.287 145 W C 2.638 179.038 176.519 -0.198 0.000 1.175 145 W CA 1.433 58.620 57.345 -0.263 0.000 1.409 145 W CB -0.675 28.349 29.460 -0.727 0.000 1.101 145 W HN -0.128 nan 8.180 nan 0.000 0.558 146 A N 0.223 123.118 122.820 0.124 0.000 2.070 146 A HA -0.179 4.146 4.320 0.009 0.000 0.220 146 A C 1.778 179.327 177.584 -0.058 0.000 1.159 146 A CA 2.057 54.124 52.037 0.050 0.000 0.656 146 A CB -0.614 18.464 19.000 0.129 0.000 0.800 146 A HN 0.217 nan 8.150 nan 0.000 0.453 147 K N 0.444 120.812 120.400 -0.053 0.000 1.991 147 K HA -0.085 4.240 4.320 0.009 0.000 0.207 147 K C 1.967 178.484 176.600 -0.138 0.000 1.045 147 K CA 1.890 58.136 56.287 -0.067 0.000 0.937 147 K CB -0.302 32.180 32.500 -0.030 0.000 0.720 147 K HN 0.167 nan 8.250 nan 0.000 0.438 148 K N 0.407 120.686 120.400 -0.201 0.000 2.097 148 K HA -0.069 4.256 4.320 0.009 0.000 0.206 148 K C 1.943 178.335 176.600 -0.346 0.000 1.049 148 K CA 1.202 57.333 56.287 -0.259 0.000 0.933 148 K CB -0.613 31.707 32.500 -0.300 0.000 0.717 148 K HN 0.226 nan 8.250 nan 0.000 0.442 149 L N 1.160 122.097 121.223 -0.477 0.000 2.131 149 L HA -0.090 4.255 4.340 0.009 0.000 0.210 149 L C 2.121 178.827 176.870 -0.273 0.000 1.092 149 L CA 1.845 56.390 54.840 -0.491 0.000 0.759 149 L CB -0.500 41.192 42.059 -0.612 0.000 0.903 149 L HN 0.227 nan 8.230 nan 0.000 0.435 150 K N -0.643 119.640 120.400 -0.194 0.000 2.148 150 K HA -0.177 4.148 4.320 0.009 0.000 0.204 150 K C 1.839 178.375 176.600 -0.108 0.000 1.050 150 K CA 1.541 57.757 56.287 -0.118 0.000 0.942 150 K CB -0.018 32.435 32.500 -0.078 0.000 0.724 150 K HN 0.506 nan 8.250 nan 0.000 0.446 151 E N 0.040 120.163 120.200 -0.129 0.000 2.028 151 E HA -0.141 4.214 4.350 0.009 0.000 0.190 151 E C 2.032 178.561 176.600 -0.118 0.000 0.984 151 E CA 1.306 57.642 56.400 -0.106 0.000 0.800 151 E CB 0.009 29.643 29.700 -0.111 0.000 0.758 151 E HN 0.056 nan 8.360 nan 0.000 0.448 152 V N 1.764 121.567 119.914 -0.184 0.000 2.287 152 V HA -0.307 3.819 4.120 0.009 0.000 0.248 152 V C 2.409 178.407 176.094 -0.161 0.000 1.053 152 V CA 2.195 64.357 62.300 -0.229 0.000 1.027 152 V CB -0.541 31.084 31.823 -0.330 0.000 0.646 152 V HN 0.319 nan 8.190 nan 0.000 0.447 153 E N 0.185 120.301 120.200 -0.140 0.000 2.058 153 E HA -0.251 4.104 4.350 0.009 0.000 0.194 153 E C 2.210 178.796 176.600 -0.024 0.000 0.997 153 E CA 1.509 57.862 56.400 -0.079 0.000 0.801 153 E CB -0.254 29.395 29.700 -0.085 0.000 0.746 153 E HN 0.572 nan 8.360 nan 0.000 0.450 154 A N 0.715 123.518 122.820 -0.028 0.000 2.015 154 A HA 0.022 4.347 4.320 0.009 0.000 0.219 154 A C 2.151 179.760 177.584 0.041 0.000 1.163 154 A CA 1.385 53.423 52.037 0.001 0.000 0.646 154 A CB -0.347 18.645 19.000 -0.012 0.000 0.806 154 A HN 0.358 nan 8.150 nan 0.000 0.448 155 A N -1.086 121.764 122.820 0.050 0.000 2.278 155 A HA 0.197 4.522 4.320 0.009 0.000 0.212 155 A C 1.770 179.558 177.584 0.341 0.000 1.213 155 A CA 1.092 53.207 52.037 0.130 0.000 0.840 155 A CB -0.235 18.805 19.000 0.067 0.000 0.866 155 A HN 0.544 nan 8.150 nan 0.000 0.489 156 K N 0.075 120.643 120.400 0.280 0.000 2.216 156 K HA 0.117 4.442 4.320 0.009 0.000 0.207 156 K C 1.140 177.810 176.600 0.117 0.000 1.041 156 K CA 0.436 56.941 56.287 0.364 0.000 0.966 156 K CB -0.025 32.609 32.500 0.224 0.000 0.955 156 K HN 0.235 nan 8.250 nan 0.000 0.468 157 K N 0.542 120.977 120.400 0.058 0.000 2.551 157 K HA 0.070 4.395 4.320 0.009 0.000 0.192 157 K C 1.189 177.836 176.600 0.079 0.000 1.027 157 K CA 0.347 56.660 56.287 0.042 0.000 1.059 157 K CB 0.559 33.067 32.500 0.014 0.000 0.831 157 K HN 0.191 nan 8.250 nan 0.000 0.508 158 A N -0.073 122.817 122.820 0.118 0.000 1.920 158 A HA -0.048 4.277 4.320 0.009 0.000 0.209 158 A C 1.864 179.544 177.584 0.160 0.000 1.229 158 A CA 0.488 52.592 52.037 0.113 0.000 0.671 158 A CB -0.395 18.666 19.000 0.103 0.000 0.886 158 A HN 0.372 nan 8.150 nan 0.000 0.461 159 H N -1.610 117.501 119.070 0.067 0.000 2.372 159 H HA -0.088 4.473 4.556 0.009 0.000 0.301 159 H C 1.415 176.736 175.328 -0.011 0.000 1.065 159 H CA 1.129 57.184 56.048 0.011 0.000 1.364 159 H CB 0.028 29.768 29.762 -0.036 0.000 1.406 159 H HN 0.544 nan 8.280 nan 0.000 0.521 160 H N -0.441 118.532 119.070 -0.162 0.000 2.568 160 H HA 0.067 4.628 4.556 0.009 0.000 0.275 160 H C 1.183 176.449 175.328 -0.102 0.000 1.028 160 H CA 0.736 56.652 56.048 -0.220 0.000 1.173 160 H CB 0.205 29.864 29.762 -0.171 0.000 1.335 160 H HN 0.453 nan 8.280 nan 0.000 0.614 161 A N -0.856 121.993 122.820 0.047 0.000 2.211 161 A HA 0.466 4.791 4.320 0.009 0.000 0.208 161 A C 2.115 179.714 177.584 0.025 0.000 1.250 161 A CA 0.478 52.535 52.037 0.034 0.000 0.935 161 A CB -0.028 19.000 19.000 0.048 0.000 0.982 161 A HN 0.348 nan 8.150 nan 0.000 0.490 162 A N -0.807 122.046 122.820 0.055 0.000 2.021 162 A HA 0.030 4.356 4.320 0.009 0.000 0.216 162 A C 1.936 179.538 177.584 0.031 0.000 1.163 162 A CA 1.425 53.500 52.037 0.063 0.000 0.676 162 A CB -0.979 18.091 19.000 0.118 0.000 0.818 162 A HN 0.548 nan 8.150 nan 0.000 0.453 163 C N -0.312 118.974 119.300 -0.023 0.000 2.446 163 C HA 0.041 4.506 4.460 0.009 0.000 0.279 163 C C 2.425 177.370 174.990 -0.075 0.000 1.366 163 C CA 1.189 60.153 59.018 -0.090 0.000 1.763 163 C CB -0.527 27.053 27.740 -0.266 0.000 1.929 163 C HN 0.577 nan 8.230 nan 0.000 0.509 164 K N 1.048 121.413 120.400 -0.059 0.000 2.361 164 K HA 0.023 4.348 4.320 0.009 0.000 0.194 164 K C 1.759 178.347 176.600 -0.021 0.000 1.032 164 K CA 0.713 56.976 56.287 -0.041 0.000 1.048 164 K CB 0.001 32.480 32.500 -0.036 0.000 0.842 164 K HN 0.347 nan 8.250 nan 0.000 0.526 165 E N 2.034 122.227 120.200 -0.011 0.000 2.072 165 E HA -0.164 4.191 4.350 0.009 0.000 0.190 165 E C 1.617 178.214 176.600 -0.005 0.000 0.982 165 E CA 1.721 58.120 56.400 -0.003 0.000 0.803 165 E CB 0.099 29.803 29.700 0.007 0.000 0.755 165 E HN 0.522 nan 8.360 nan 0.000 0.453 166 E N -0.345 119.851 120.200 -0.007 0.000 2.112 166 E HA -0.099 4.256 4.350 0.009 0.000 0.190 166 E C 1.484 178.077 176.600 -0.012 0.000 0.979 166 E CA 0.616 57.011 56.400 -0.007 0.000 0.814 166 E CB -0.194 29.503 29.700 -0.006 0.000 0.762 166 E HN -0.066 nan 8.360 nan 0.000 0.460 167 K N 0.685 121.074 120.400 -0.018 0.000 2.555 167 K HA 0.041 4.366 4.320 0.009 0.000 0.193 167 K C 1.694 178.284 176.600 -0.016 0.000 1.032 167 K CA 0.325 56.600 56.287 -0.020 0.000 1.004 167 K CB 0.097 32.580 32.500 -0.029 0.000 0.804 167 K HN 0.329 nan 8.250 nan 0.000 0.496 168 L N -0.848 120.367 121.223 -0.012 0.000 2.470 168 L HA 0.121 4.466 4.340 0.009 0.000 0.219 168 L C 1.818 178.683 176.870 -0.007 0.000 1.071 168 L CA 0.414 55.248 54.840 -0.009 0.000 0.850 168 L CB 0.062 42.116 42.059 -0.008 0.000 1.040 168 L HN 0.029 nan 8.230 nan 0.000 0.475 169 A N -0.101 122.715 122.820 -0.007 0.000 1.997 169 A HA 0.065 4.390 4.320 0.009 0.000 0.212 169 A C 1.952 179.533 177.584 -0.006 0.000 1.178 169 A CA 0.475 52.509 52.037 -0.006 0.000 0.698 169 A CB -0.406 18.591 19.000 -0.005 0.000 0.842 169 A HN 0.381 nan 8.150 nan 0.000 0.458 170 I N -0.107 120.459 120.570 -0.008 0.000 2.567 170 I HA -0.146 4.029 4.170 0.009 0.000 0.257 170 I C 2.155 178.267 176.117 -0.008 0.000 1.184 170 I CA 1.353 62.649 61.300 -0.008 0.000 1.451 170 I CB 0.034 38.028 38.000 -0.010 0.000 1.089 170 I HN 0.338 nan 8.210 nan 0.000 0.441 171 S N 0.201 115.896 115.700 -0.008 0.000 2.634 171 S HA 0.167 4.642 4.470 0.009 0.000 0.221 171 S C 1.614 176.210 174.600 -0.006 0.000 0.952 171 S CA -0.035 58.160 58.200 -0.007 0.000 0.930 171 S CB -0.159 63.036 63.200 -0.008 0.000 0.780 171 S HN 0.358 nan 8.310 nan 0.000 0.498 172 R N -0.335 120.162 120.500 -0.005 0.000 2.316 172 R HA 0.292 4.638 4.340 0.009 0.000 0.201 172 R C 1.890 178.187 176.300 -0.004 0.000 0.888 172 R CA 0.009 56.107 56.100 -0.004 0.000 1.041 172 R CB 0.088 30.386 30.300 -0.004 0.000 1.115 172 R HN 0.283 nan 8.270 nan 0.000 0.559 173 E N 1.170 121.368 120.200 -0.005 0.000 2.083 173 E HA 0.085 4.440 4.350 0.009 0.000 0.193 173 E C 1.582 178.179 176.600 -0.004 0.000 0.950 173 E CA 0.812 57.209 56.400 -0.004 0.000 0.849 173 E CB 0.122 29.819 29.700 -0.004 0.000 0.827 173 E HN 0.141 nan 8.360 nan 0.000 0.465 174 A N 1.184 124.001 122.820 -0.005 0.000 2.121 174 A HA -0.065 4.260 4.320 0.009 0.000 0.218 174 A C 1.201 178.782 177.584 -0.005 0.000 1.154 174 A CA 0.819 52.853 52.037 -0.005 0.000 0.679 174 A CB -0.254 18.743 19.000 -0.006 0.000 0.795 174 A HN 0.167 nan 8.150 nan 0.000 0.458 175 N N -0.427 118.270 118.700 -0.005 0.000 2.538 175 N HA 0.162 4.907 4.740 0.009 0.000 0.291 175 N C -0.057 175.451 175.510 -0.004 0.000 1.323 175 N CA 0.333 53.381 53.050 -0.004 0.000 0.934 175 N CB 0.873 39.357 38.487 -0.005 0.000 1.255 175 N HN 0.239 nan 8.380 nan 0.000 0.509 176 S N -0.273 115.424 115.700 -0.004 0.000 3.093 176 S HA 0.186 4.661 4.470 0.009 0.000 0.251 176 S C 0.842 175.440 174.600 -0.003 0.000 0.905 176 S CA -0.390 57.808 58.200 -0.003 0.000 1.124 176 S CB 0.090 63.288 63.200 -0.003 0.000 1.124 176 S HN 0.006 nan 8.310 nan 0.000 0.574 177 K N 0.808 121.206 120.400 -0.003 0.000 2.308 177 K HA 0.396 4.721 4.320 0.009 0.000 0.197 177 K C 1.343 177.941 176.600 -0.003 0.000 1.049 177 K CA 0.802 57.087 56.287 -0.003 0.000 0.991 177 K CB -0.245 32.253 32.500 -0.003 0.000 0.836 177 K HN 0.325 nan 8.250 nan 0.000 0.500 178 A N 2.046 124.865 122.820 -0.003 0.000 2.412 178 A HA 0.001 4.326 4.320 0.009 0.000 0.253 178 A C -0.006 177.576 177.584 -0.002 0.000 1.334 178 A CA -0.127 51.909 52.037 -0.002 0.000 0.929 178 A CB -0.401 18.598 19.000 -0.002 0.000 0.983 178 A HN 0.073 nan 8.150 nan 0.000 0.508 179 D N 0.735 121.134 120.400 -0.002 0.000 2.163 179 D HA 0.321 4.966 4.640 0.009 0.000 0.248 179 D C -2.812 173.486 176.300 -0.002 0.000 1.035 179 D CA -1.877 52.121 54.000 -0.002 0.000 0.872 179 D CB 1.431 42.230 40.800 -0.002 0.000 1.183 179 D HN -0.083 nan 8.370 nan 0.000 0.445 180 P HA -0.056 nan 4.420 nan 0.000 0.251 180 P C -0.476 176.823 177.300 -0.002 0.000 1.154 180 P CA 0.537 63.636 63.100 -0.002 0.000 0.805 180 P CB -0.192 31.507 31.700 -0.001 0.000 0.759 181 S N 1.719 117.419 115.700 -0.002 0.000 3.407 181 S HA -0.212 4.263 4.470 0.009 0.000 0.394 181 S C -0.003 174.596 174.600 -0.002 0.000 0.801 181 S CA -0.290 57.909 58.200 -0.002 0.000 1.347 181 S CB -1.847 61.352 63.200 -0.001 0.000 1.257 181 S HN 0.190 nan 8.310 nan 0.000 0.618 182 L N 3.059 124.280 121.223 -0.002 0.000 2.485 182 L HA 0.274 4.619 4.340 0.009 0.000 0.275 182 L C 0.967 177.836 176.870 -0.002 0.000 1.207 182 L CA 0.544 55.383 54.840 -0.002 0.000 0.855 182 L CB 0.110 42.167 42.059 -0.002 0.000 1.114 182 L HN 0.646 nan 8.230 nan 0.000 0.485 183 N N 4.971 123.670 118.700 -0.002 0.000 2.527 183 N HA 0.206 4.951 4.740 0.009 0.000 0.236 183 N C -1.882 173.627 175.510 -0.002 0.000 0.999 183 N CA -1.336 51.713 53.050 -0.002 0.000 0.935 183 N CB 1.356 39.842 38.487 -0.002 0.000 1.132 183 N HN 0.330 nan 8.380 nan 0.000 0.511 184 P HA -0.186 nan 4.420 nan 0.000 0.218 184 P C 1.056 178.354 177.300 -0.002 0.000 1.154 184 P CA 1.261 64.360 63.100 -0.002 0.000 0.872 184 P CB 0.438 32.137 31.700 -0.002 0.000 0.790 185 E N -0.546 119.653 120.200 -0.002 0.000 2.333 185 E HA -0.215 4.140 4.350 0.009 0.000 0.200 185 E C 1.823 178.421 176.600 -0.002 0.000 1.010 185 E CA 1.156 57.555 56.400 -0.002 0.000 0.841 185 E CB -0.279 29.420 29.700 -0.002 0.000 0.757 185 E HN 0.559 nan 8.360 nan 0.000 0.508 186 Q N -0.276 119.523 119.800 -0.002 0.000 2.274 186 Q HA 0.138 4.483 4.340 0.009 0.000 0.198 186 Q C 2.399 178.398 176.000 -0.002 0.000 0.955 186 Q CA 0.086 55.888 55.803 -0.002 0.000 0.859 186 Q CB -0.023 28.714 28.738 -0.002 0.000 0.956 186 Q HN 0.177 nan 8.270 nan 0.000 0.516 187 L N 1.167 122.388 121.223 -0.002 0.000 2.131 187 L HA -0.195 4.150 4.340 0.009 0.000 0.210 187 L C 1.708 178.577 176.870 -0.003 0.000 1.092 187 L CA 1.140 55.978 54.840 -0.002 0.000 0.759 187 L CB 0.071 42.128 42.059 -0.003 0.000 0.903 187 L HN 0.067 nan 8.230 nan 0.000 0.435 188 K N 0.093 120.492 120.400 -0.002 0.000 2.211 188 K HA -0.210 4.115 4.320 0.009 0.000 0.204 188 K C 1.869 178.468 176.600 -0.002 0.000 1.047 188 K CA 1.328 57.613 56.287 -0.002 0.000 0.935 188 K CB -0.096 32.403 32.500 -0.002 0.000 0.728 188 K HN 0.219 nan 8.250 nan 0.000 0.452 189 K N -0.604 119.794 120.400 -0.002 0.000 2.402 189 K HA 0.126 4.451 4.320 0.009 0.000 0.203 189 K C 1.223 177.822 176.600 -0.002 0.000 1.077 189 K CA 0.014 56.300 56.287 -0.002 0.000 1.051 189 K CB 0.296 32.794 32.500 -0.002 0.000 0.907 189 K HN -0.046 nan 8.250 nan 0.000 0.554 190 L N 1.562 122.784 121.223 -0.003 0.000 2.376 190 L HA -0.003 4.342 4.340 0.009 0.000 0.219 190 L C 1.429 178.297 176.870 -0.003 0.000 1.133 190 L CA 1.655 56.494 54.840 -0.003 0.000 0.816 190 L CB 0.003 42.060 42.059 -0.003 0.000 0.933 190 L HN 0.185 nan 8.230 nan 0.000 0.449 191 Q N -1.206 118.593 119.800 -0.003 0.000 2.425 191 Q HA -0.058 4.288 4.340 0.009 0.000 0.204 191 Q C 1.041 177.039 176.000 -0.003 0.000 0.933 191 Q CA 0.749 56.550 55.803 -0.003 0.000 0.939 191 Q CB 0.207 28.943 28.738 -0.003 0.000 1.044 191 Q HN 0.506 nan 8.270 nan 0.000 0.513 192 D N 0.836 121.234 120.400 -0.003 0.000 2.183 192 D HA -0.074 4.571 4.640 0.009 0.000 0.205 192 D C 1.401 177.699 176.300 -0.003 0.000 0.962 192 D CA 0.893 54.891 54.000 -0.003 0.000 0.849 192 D CB 0.214 41.013 40.800 -0.003 0.000 0.978 192 D HN 0.066 nan 8.370 nan 0.000 0.488 193 K N 0.720 121.118 120.400 -0.003 0.000 2.009 193 K HA -0.100 4.225 4.320 0.009 0.000 0.210 193 K C 2.231 178.830 176.600 -0.003 0.000 1.049 193 K CA 1.320 57.605 56.287 -0.003 0.000 0.929 193 K CB -0.414 32.084 32.500 -0.003 0.000 0.714 193 K HN 0.308 nan 8.250 nan 0.000 0.440 194 I N -0.949 119.619 120.570 -0.004 0.000 2.700 194 I HA -0.139 4.037 4.170 0.009 0.000 0.261 194 I C 2.168 178.282 176.117 -0.004 0.000 1.219 194 I CA 1.299 62.597 61.300 -0.004 0.000 1.463 194 I CB -0.091 37.906 38.000 -0.005 0.000 1.092 194 I HN 0.130 nan 8.210 nan 0.000 0.452 195 E N 2.559 122.757 120.200 -0.004 0.000 2.079 195 E HA -0.100 4.256 4.350 0.009 0.000 0.191 195 E C 2.023 178.621 176.600 -0.004 0.000 0.961 195 E CA 0.940 57.337 56.400 -0.004 0.000 0.823 195 E CB -0.022 29.675 29.700 -0.004 0.000 0.789 195 E HN 0.520 nan 8.360 nan 0.000 0.459 196 K N 0.248 120.646 120.400 -0.003 0.000 2.160 196 K HA -0.157 4.168 4.320 0.009 0.000 0.206 196 K C 2.382 178.980 176.600 -0.003 0.000 1.047 196 K CA 1.467 57.752 56.287 -0.003 0.000 0.930 196 K CB -0.332 32.166 32.500 -0.003 0.000 0.720 196 K HN 0.186 nan 8.250 nan 0.000 0.450 197 C N 1.159 120.458 119.300 -0.001 0.000 2.413 197 C HA -0.123 4.343 4.460 0.009 0.000 0.276 197 C C 2.565 177.556 174.990 0.001 0.000 1.236 197 C CA 0.722 59.740 59.018 0.001 0.000 1.735 197 C CB -0.521 27.219 27.740 0.001 0.000 2.031 197 C HN 0.490 nan 8.230 nan 0.000 0.474 198 K N 0.426 120.825 120.400 -0.001 0.000 2.280 198 K HA -0.203 4.122 4.320 0.009 0.000 0.202 198 K C 2.162 178.757 176.600 -0.008 0.000 1.047 198 K CA 1.109 57.395 56.287 -0.002 0.000 0.942 198 K CB -0.261 32.237 32.500 -0.004 0.000 0.739 198 K HN 0.588 nan 8.250 nan 0.000 0.457 199 Q N 0.272 120.068 119.800 -0.008 0.000 2.297 199 Q HA -0.154 4.192 4.340 0.009 0.000 0.204 199 Q C 0.465 176.455 176.000 -0.017 0.000 0.962 199 Q CA 1.741 57.537 55.803 -0.012 0.000 0.879 199 Q CB 0.255 28.987 28.738 -0.009 0.000 0.947 199 Q HN 0.343 nan 8.270 nan 0.000 0.462 200 D N -0.749 119.643 120.400 -0.013 0.000 2.201 200 D HA -0.056 4.589 4.640 0.009 0.000 0.209 200 D C 1.445 177.724 176.300 -0.034 0.000 0.961 200 D CA 0.663 54.653 54.000 -0.017 0.000 0.861 200 D CB 0.255 41.053 40.800 -0.002 0.000 0.997 200 D HN 0.022 nan 8.370 nan 0.000 0.486 201 V N 1.533 121.438 119.914 -0.016 0.000 3.488 201 V HA -0.057 4.068 4.120 0.009 0.000 0.273 201 V C 1.733 177.783 176.094 -0.074 0.000 1.209 201 V CA 0.744 63.034 62.300 -0.018 0.000 1.179 201 V CB -0.573 31.279 31.823 0.048 0.000 0.842 201 V HN 0.223 nan 8.190 nan 0.000 0.515 202 L N -0.931 120.252 121.223 -0.067 0.000 2.349 202 L HA 0.109 4.454 4.340 0.009 0.000 0.200 202 L C 2.382 179.202 176.870 -0.083 0.000 1.064 202 L CA 0.956 55.759 54.840 -0.062 0.000 0.821 202 L CB 0.039 42.077 42.059 -0.035 0.000 1.027 202 L HN 0.122 nan 8.230 nan 0.000 0.476 203 K N -0.953 119.402 120.400 -0.076 0.000 2.067 203 K HA -0.080 4.245 4.320 0.009 0.000 0.203 203 K C 1.986 178.524 176.600 -0.104 0.000 1.048 203 K CA 1.460 57.706 56.287 -0.069 0.000 0.954 203 K CB -0.345 32.130 32.500 -0.043 0.000 0.737 203 K HN 0.225 nan 8.250 nan 0.000 0.444 204 T N 1.627 116.100 114.554 -0.136 0.000 2.665 204 T HA -0.223 4.132 4.350 0.009 0.000 0.268 204 T C 1.908 176.389 174.700 -0.364 0.000 1.035 204 T CA 1.704 63.699 62.100 -0.175 0.000 1.151 204 T CB -0.092 68.698 68.868 -0.131 0.000 0.862 204 T HN 0.166 nan 8.240 nan 0.000 0.438 205 K N 0.093 120.091 120.400 -0.670 0.000 2.280 205 K HA -0.072 4.253 4.320 0.009 0.000 0.202 205 K C 2.010 178.503 176.600 -0.178 0.000 1.047 205 K CA 1.404 57.268 56.287 -0.706 0.000 0.942 205 K CB -0.036 32.170 32.500 -0.490 0.000 0.739 205 K HN 0.527 nan 8.250 nan 0.000 0.457 206 E N -0.298 119.826 120.200 -0.126 0.000 2.371 206 E HA -0.062 4.293 4.350 0.009 0.000 0.194 206 E C 1.454 178.046 176.600 -0.014 0.000 1.012 206 E CA 0.506 56.880 56.400 -0.044 0.000 0.860 206 E CB 0.380 30.054 29.700 -0.044 0.000 0.811 206 E HN 0.264 nan 8.360 nan 0.000 0.502 207 K N -0.041 120.353 120.400 -0.010 0.000 2.121 207 K HA -0.050 4.275 4.320 0.009 0.000 0.203 207 K C 1.907 178.539 176.600 0.053 0.000 1.041 207 K CA 0.470 56.764 56.287 0.012 0.000 0.969 207 K CB -0.191 32.315 32.500 0.009 0.000 0.799 207 K HN 0.048 nan 8.250 nan 0.000 0.456 208 Y N 2.780 123.066 120.300 -0.024 0.000 2.384 208 Y HA -0.213 4.342 4.550 0.009 0.000 0.289 208 Y C 1.458 177.368 175.900 0.016 0.000 1.152 208 Y CA 1.561 59.676 58.100 0.025 0.000 1.258 208 Y CB 0.091 38.631 38.460 0.133 0.000 0.979 208 Y HN 0.132 nan 8.280 nan 0.000 0.549 209 E N -0.640 119.654 120.200 0.157 0.000 2.307 209 E HA -0.068 4.287 4.350 0.009 0.000 0.195 209 E C 1.958 178.555 176.600 -0.004 0.000 0.975 209 E CA 0.259 56.711 56.400 0.085 0.000 0.878 209 E CB 0.058 29.825 29.700 0.112 0.000 0.845 209 E HN 0.353 nan 8.360 nan 0.000 0.488 210 K N 1.288 121.680 120.400 -0.013 0.000 2.031 210 K HA -0.116 4.209 4.320 0.009 0.000 0.205 210 K C 2.382 178.945 176.600 -0.062 0.000 1.049 210 K CA 1.547 57.815 56.287 -0.031 0.000 0.939 210 K CB 0.018 32.503 32.500 -0.024 0.000 0.717 210 K HN 0.061 nan 8.250 nan 0.000 0.438 211 S N 1.274 116.921 115.700 -0.089 0.000 2.368 211 S HA -0.151 4.324 4.470 0.009 0.000 0.225 211 S C 2.090 176.588 174.600 -0.170 0.000 1.030 211 S CA 1.016 59.138 58.200 -0.131 0.000 0.999 211 S CB -0.751 62.357 63.200 -0.154 0.000 0.844 211 S HN 0.341 nan 8.310 nan 0.000 0.459 212 L N 0.659 121.758 121.223 -0.206 0.000 2.263 212 L HA -0.104 4.242 4.340 0.009 0.000 0.216 212 L C 2.765 179.562 176.870 -0.122 0.000 1.111 212 L CA 1.531 56.245 54.840 -0.210 0.000 0.773 212 L CB -0.360 41.563 42.059 -0.226 0.000 0.906 212 L HN 0.340 nan 8.230 nan 0.000 0.439 213 K N 0.421 120.769 120.400 -0.086 0.000 2.211 213 K HA -0.072 4.253 4.320 0.009 0.000 0.201 213 K C 1.722 178.292 176.600 -0.050 0.000 1.052 213 K CA 0.953 57.210 56.287 -0.050 0.000 0.973 213 K CB 0.103 32.584 32.500 -0.030 0.000 0.766 213 K HN 0.253 nan 8.250 nan 0.000 0.466 214 E N 0.450 120.608 120.200 -0.070 0.000 2.338 214 E HA -0.122 4.234 4.350 0.009 0.000 0.197 214 E C 1.482 178.033 176.600 -0.081 0.000 1.007 214 E CA 0.330 56.690 56.400 -0.065 0.000 0.849 214 E CB -0.007 29.646 29.700 -0.079 0.000 0.774 214 E HN 0.155 nan 8.360 nan 0.000 0.506 215 L N 1.241 122.394 121.223 -0.117 0.000 2.127 215 L HA -0.076 4.269 4.340 0.009 0.000 0.203 215 L C 1.004 177.871 176.870 -0.006 0.000 1.080 215 L CA 1.746 56.493 54.840 -0.154 0.000 0.768 215 L CB -0.344 41.568 42.059 -0.245 0.000 0.924 215 L HN -0.007 nan 8.230 nan 0.000 0.444 216 D N -0.405 119.996 120.400 0.002 0.000 2.317 216 D HA -0.097 4.548 4.640 0.009 0.000 0.211 216 D C 1.771 178.100 176.300 0.048 0.000 0.966 216 D CA 0.476 54.501 54.000 0.042 0.000 0.876 216 D CB 0.136 40.946 40.800 0.016 0.000 0.927 216 D HN 0.346 nan 8.370 nan 0.000 0.519 217 Q N -0.356 119.464 119.800 0.033 0.000 2.365 217 Q HA 0.222 4.568 4.340 0.009 0.000 0.203 217 Q C 1.386 177.424 176.000 0.064 0.000 0.929 217 Q CA 0.232 56.057 55.803 0.036 0.000 0.948 217 Q CB 0.855 29.602 28.738 0.016 0.000 1.043 217 Q HN 0.330 nan 8.270 nan 0.000 0.505 218 G N -1.116 107.749 108.800 0.108 0.000 2.799 218 G HA2 -0.035 3.930 3.960 0.009 0.000 0.201 218 G HA3 -0.035 3.930 3.960 0.009 0.000 0.201 218 G C 1.201 176.254 174.900 0.255 0.000 1.142 218 G CA 0.126 45.329 45.100 0.171 0.000 0.910 218 G HN 0.181 nan 8.290 nan 0.000 0.710 219 T N 2.889 117.595 114.554 0.254 0.000 2.635 219 T HA -0.101 4.254 4.350 0.009 0.000 0.267 219 T C 0.358 175.123 174.700 0.110 0.000 1.040 219 T CA 1.966 64.206 62.100 0.233 0.000 1.156 219 T CB -0.798 68.166 68.868 0.160 0.000 0.863 219 T HN 0.294 nan 8.240 nan 0.000 0.430 220 P HA -0.092 nan 4.420 nan 0.000 0.220 220 P C 1.494 178.826 177.300 0.052 0.000 1.148 220 P CA 1.145 64.259 63.100 0.023 0.000 0.803 220 P CB 0.037 31.750 31.700 0.022 0.000 0.782 221 Q N -1.105 118.756 119.800 0.101 0.000 2.163 221 Q HA -0.048 4.298 4.340 0.009 0.000 0.198 221 Q C 1.083 177.178 176.000 0.159 0.000 0.954 221 Q CA 0.280 56.151 55.803 0.113 0.000 0.851 221 Q CB -0.740 28.070 28.738 0.120 0.000 0.928 221 Q HN 0.240 nan 8.270 nan 0.000 0.459 228 Q N 1.407 121.255 119.800 0.079 0.000 2.096 228 Q HA -0.016 4.329 4.340 0.009 0.000 0.197 228 Q C 1.965 177.957 176.000 -0.014 0.000 0.964 228 Q CA 1.554 57.374 55.803 0.029 0.000 0.838 228 Q CB 0.382 29.124 28.738 0.006 0.000 0.906 228 Q HN 0.196 nan 8.270 nan 0.000 0.444 229 V N 0.972 120.850 119.914 -0.061 0.000 2.453 229 V HA -0.177 3.948 4.120 0.009 0.000 0.247 229 V C 2.192 178.204 176.094 -0.137 0.000 1.048 229 V CA 1.423 63.578 62.300 -0.241 0.000 1.049 229 V CB -0.881 30.563 31.823 -0.632 0.000 0.672 229 V HN 0.238 nan 8.190 nan 0.000 0.457 230 F N 1.561 121.478 119.950 -0.055 0.000 2.065 230 F HA -0.204 4.329 4.527 0.009 0.000 0.298 230 F C 2.543 178.331 175.800 -0.019 0.000 1.112 230 F CA 2.014 60.038 58.000 0.041 0.000 1.212 230 F CB -0.273 38.713 39.000 -0.023 0.000 0.975 230 F HN 0.117 nan 8.300 nan 0.000 0.476 231 E N 0.322 120.564 120.200 0.069 0.000 2.147 231 E HA -0.280 4.075 4.350 0.009 0.000 0.199 231 E C 2.182 178.731 176.600 -0.086 0.000 1.005 231 E CA 1.564 57.954 56.400 -0.017 0.000 0.810 231 E CB -0.580 29.140 29.700 0.033 0.000 0.736 231 E HN 0.642 nan 8.360 nan 0.000 0.460 232 Q N -0.249 119.494 119.800 -0.095 0.000 2.002 232 Q HA -0.160 4.185 4.340 0.009 0.000 0.204 232 Q C 2.565 178.507 176.000 -0.096 0.000 0.988 232 Q CA 1.835 57.579 55.803 -0.098 0.000 0.843 232 Q CB -0.311 28.342 28.738 -0.142 0.000 0.908 232 Q HN 0.349 nan 8.270 nan 0.000 0.420 233 C N 0.884 120.088 119.300 -0.160 0.000 2.401 233 C HA -0.171 4.294 4.460 0.009 0.000 0.276 233 C C 2.673 177.578 174.990 -0.140 0.000 1.233 233 C CA 0.577 59.515 59.018 -0.134 0.000 1.753 233 C CB -0.997 26.644 27.740 -0.166 0.000 2.029 233 C HN 0.516 nan 8.230 nan 0.000 0.478 234 Q N 0.725 120.335 119.800 -0.316 0.000 2.002 234 Q HA -0.223 4.122 4.340 0.009 0.000 0.204 234 Q C 2.163 178.112 176.000 -0.085 0.000 0.988 234 Q CA 1.720 57.368 55.803 -0.259 0.000 0.843 234 Q CB -0.763 27.816 28.738 -0.266 0.000 0.908 234 Q HN 0.739 nan 8.270 nan 0.000 0.420 235 Q N -0.652 119.120 119.800 -0.048 0.000 2.297 235 Q HA -0.157 4.188 4.340 0.009 0.000 0.208 235 Q C 1.759 177.788 176.000 0.048 0.000 0.981 235 Q CA 0.999 56.801 55.803 -0.001 0.000 0.876 235 Q CB -0.192 28.547 28.738 0.001 0.000 0.921 235 Q HN 0.239 nan 8.270 nan 0.000 0.446 236 F N 1.306 121.206 119.950 -0.083 0.000 2.118 236 F HA -0.115 4.417 4.527 0.008 0.000 0.293 236 F C 2.245 178.035 175.800 -0.017 0.000 1.102 236 F CA 1.551 59.512 58.000 -0.066 0.000 1.247 236 F CB -0.093 38.856 39.000 -0.084 0.000 1.017 236 F HN -0.066 nan 8.300 nan 0.000 0.475 237 E N 0.754 120.990 120.200 0.061 0.000 2.130 237 E HA -0.302 4.054 4.350 0.009 0.000 0.196 237 E C 2.107 178.651 176.600 -0.093 0.000 0.998 237 E CA 1.899 58.281 56.400 -0.030 0.000 0.806 237 E CB -0.491 29.202 29.700 -0.011 0.000 0.738 237 E HN 0.617 nan 8.360 nan 0.000 0.459 238 E N -0.386 119.775 120.200 -0.065 0.000 2.153 238 E HA -0.224 4.132 4.350 0.009 0.000 0.194 238 E C 1.626 178.201 176.600 -0.043 0.000 0.988 238 E CA 0.992 57.360 56.400 -0.052 0.000 0.811 238 E CB 0.098 29.779 29.700 -0.032 0.000 0.746 238 E HN 0.069 nan 8.360 nan 0.000 0.466 239 K N 0.594 120.958 120.400 -0.060 0.000 1.991 239 K HA -0.193 4.132 4.320 0.009 0.000 0.212 239 K C 2.266 178.897 176.600 0.051 0.000 1.049 239 K CA 1.338 57.639 56.287 0.023 0.000 0.932 239 K CB -0.604 31.877 32.500 -0.032 0.000 0.717 239 K HN 0.152 nan 8.250 nan 0.000 0.441 240 R N 1.056 121.520 120.500 -0.059 0.000 2.094 240 R HA -0.119 4.226 4.340 0.009 0.000 0.239 240 R C 2.539 178.736 176.300 -0.172 0.000 1.137 240 R CA 1.376 57.327 56.100 -0.250 0.000 0.943 240 R CB -0.354 29.823 30.300 -0.205 0.000 0.850 240 R HN 0.110 nan 8.270 nan 0.000 0.433 241 L N 0.070 121.194 121.223 -0.165 0.000 1.989 241 L HA -0.209 4.136 4.340 0.009 0.000 0.211 241 L C 2.749 179.600 176.870 -0.031 0.000 1.071 241 L CA 1.711 56.465 54.840 -0.143 0.000 0.749 241 L CB -0.552 41.435 42.059 -0.119 0.000 0.890 241 L HN 0.262 nan 8.230 nan 0.000 0.431 242 R N -0.803 119.691 120.500 -0.009 0.000 2.127 242 R HA -0.210 4.135 4.340 0.009 0.000 0.238 242 R C 2.230 178.548 176.300 0.030 0.000 1.134 242 R CA 1.587 57.695 56.100 0.014 0.000 0.975 242 R CB -0.449 29.868 30.300 0.029 0.000 0.865 242 R HN 0.245 nan 8.270 nan 0.000 0.447 243 F N 0.278 120.145 119.950 -0.139 0.000 2.259 243 F HA -0.098 4.434 4.527 0.008 0.000 0.298 243 F C 1.594 177.292 175.800 -0.171 0.000 1.088 243 F CA 1.016 58.866 58.000 -0.250 0.000 1.358 243 F CB -0.103 38.479 39.000 -0.697 0.000 1.040 243 F HN -0.166 nan 8.300 nan 0.000 0.505 244 F N 0.795 120.501 119.950 -0.406 0.000 2.186 244 F HA -0.048 4.485 4.527 0.009 0.000 0.299 244 F C 2.728 178.320 175.800 -0.346 0.000 1.090 244 F CA 1.555 59.306 58.000 -0.415 0.000 1.307 244 F CB -0.937 37.923 39.000 -0.233 0.000 1.019 244 F HN -0.098 nan 8.300 nan 0.000 0.489 245 R N 0.359 120.820 120.500 -0.066 0.000 2.081 245 R HA -0.189 4.156 4.340 0.009 0.000 0.235 245 R C 2.248 178.450 176.300 -0.164 0.000 1.131 245 R CA 1.799 57.843 56.100 -0.093 0.000 0.960 245 R CB -0.328 29.941 30.300 -0.052 0.000 0.856 245 R HN 0.349 nan 8.270 nan 0.000 0.436 246 E N -0.361 119.708 120.200 -0.218 0.000 2.028 246 E HA -0.153 4.203 4.350 0.009 0.000 0.190 246 E C 1.877 178.286 176.600 -0.319 0.000 0.984 246 E CA 1.233 57.498 56.400 -0.225 0.000 0.800 246 E CB 0.020 29.614 29.700 -0.176 0.000 0.758 246 E HN 0.240 nan 8.360 nan 0.000 0.448 247 V N 1.091 120.672 119.914 -0.555 0.000 2.515 247 V HA -0.186 3.939 4.120 0.009 0.000 0.250 247 V C 2.146 178.015 176.094 -0.374 0.000 1.058 247 V CA 1.266 63.238 62.300 -0.545 0.000 1.064 247 V CB -0.227 31.052 31.823 -0.906 0.000 0.675 247 V HN 0.304 nan 8.190 nan 0.000 0.461 248 L N -0.751 120.265 121.223 -0.345 0.000 2.093 248 L HA -0.119 4.226 4.340 0.009 0.000 0.208 248 L C 2.444 179.203 176.870 -0.185 0.000 1.085 248 L CA 1.466 56.166 54.840 -0.234 0.000 0.755 248 L CB -0.424 41.529 42.059 -0.177 0.000 0.904 248 L HN 0.327 nan 8.230 nan 0.000 0.435 249 L N -0.442 120.673 121.223 -0.180 0.000 2.131 249 L HA -0.203 4.142 4.340 0.009 0.000 0.210 249 L C 2.397 179.148 176.870 -0.198 0.000 1.092 249 L CA 1.200 55.947 54.840 -0.155 0.000 0.759 249 L CB -0.361 41.620 42.059 -0.130 0.000 0.903 249 L HN 0.321 nan 8.230 nan 0.000 0.435 250 E N -0.576 119.481 120.200 -0.239 0.000 2.072 250 E HA -0.143 4.212 4.350 0.009 0.000 0.190 250 E C 2.259 178.560 176.600 -0.499 0.000 0.982 250 E CA 0.995 57.183 56.400 -0.353 0.000 0.803 250 E CB 0.018 29.572 29.700 -0.243 0.000 0.755 250 E HN 0.243 nan 8.360 nan 0.000 0.453 251 V N 1.828 121.592 119.914 -0.249 0.000 2.358 251 V HA -0.275 3.850 4.120 0.009 0.000 0.246 251 V C 2.552 178.571 176.094 -0.125 0.000 1.047 251 V CA 1.779 64.012 62.300 -0.112 0.000 1.035 251 V CB -0.639 31.145 31.823 -0.065 0.000 0.658 251 V HN 0.309 nan 8.190 nan 0.000 0.452 252 Q N 0.887 120.603 119.800 -0.140 0.000 2.077 252 Q HA -0.301 4.044 4.340 0.009 0.000 0.206 252 Q C 2.289 178.222 176.000 -0.112 0.000 0.989 252 Q CA 2.269 58.010 55.803 -0.104 0.000 0.853 252 Q CB -0.191 28.488 28.738 -0.099 0.000 0.907 252 Q HN 0.646 nan 8.270 nan 0.000 0.418 253 K N -0.693 119.594 120.400 -0.188 0.000 2.009 253 K HA -0.188 4.137 4.320 0.009 0.000 0.210 253 K C 2.078 178.621 176.600 -0.095 0.000 1.049 253 K CA 1.898 58.082 56.287 -0.172 0.000 0.929 253 K CB -0.428 31.917 32.500 -0.258 0.000 0.714 253 K HN 0.525 nan 8.250 nan 0.000 0.440 254 H N 0.484 119.528 119.070 -0.044 0.000 2.422 254 H HA -0.097 4.464 4.556 0.009 0.000 0.298 254 H C 2.104 177.398 175.328 -0.057 0.000 1.098 254 H CA 0.927 56.947 56.048 -0.046 0.000 1.315 254 H CB -0.048 29.692 29.762 -0.037 0.000 1.382 254 H HN 0.077 nan 8.280 nan 0.000 0.523 255 L N 0.132 121.388 121.223 0.056 0.000 2.109 255 L HA -0.077 4.269 4.340 0.009 0.000 0.207 255 L C 0.869 177.722 176.870 -0.028 0.000 1.086 255 L CA 0.226 55.071 54.840 0.008 0.000 0.760 255 L CB -0.094 41.965 42.059 0.000 0.000 0.910 255 L HN 0.251 nan 8.230 nan 0.000 0.437 256 D N 0.997 121.382 120.400 -0.025 0.000 2.389 256 D HA -0.029 4.616 4.640 0.009 0.000 0.263 256 D C 1.000 177.269 176.300 -0.052 0.000 1.255 256 D CA 0.371 54.355 54.000 -0.026 0.000 0.914 256 D CB 1.086 41.877 40.800 -0.015 0.000 1.116 256 D HN 0.096 nan 8.370 nan 0.000 0.502 257 L N 2.729 123.896 121.223 -0.094 0.000 2.395 257 L HA -0.094 4.251 4.340 0.009 0.000 0.218 257 L C 2.182 179.049 176.870 -0.006 0.000 1.130 257 L CA 0.268 54.970 54.840 -0.230 0.000 0.826 257 L CB -0.165 41.533 42.059 -0.601 0.000 0.941 257 L HN 0.305 nan 8.230 nan 0.000 0.451 258 S N 0.023 115.802 115.700 0.131 0.000 2.419 258 S HA -0.158 4.317 4.470 0.009 0.000 0.233 258 S C 1.416 176.085 174.600 0.116 0.000 1.016 258 S CA 1.019 59.337 58.200 0.197 0.000 0.974 258 S CB -0.462 62.810 63.200 0.121 0.000 0.786 258 S HN 0.545 nan 8.310 nan 0.000 0.492 259 N N 0.836 119.570 118.700 0.057 0.000 2.609 259 N HA 0.009 4.755 4.740 0.009 0.000 0.190 259 N C -0.684 174.849 175.510 0.038 0.000 1.157 259 N CA 0.046 53.116 53.050 0.034 0.000 0.918 259 N CB 0.143 38.637 38.487 0.012 0.000 0.978 259 N HN 0.152 nan 8.380 nan 0.000 0.448 260 V N 0.239 120.190 119.914 0.061 0.000 2.495 260 V HA 0.352 4.477 4.120 0.009 0.000 0.298 260 V C 0.735 176.894 176.094 0.109 0.000 1.031 260 V CA -0.574 61.763 62.300 0.061 0.000 0.871 260 V CB 1.552 33.390 31.823 0.025 0.000 0.988 260 V HN 0.012 nan 8.190 nan 0.000 0.432 261 A N 3.864 126.727 122.820 0.072 0.000 1.872 261 A HA 0.051 4.377 4.320 0.009 0.000 0.214 261 A C 2.205 179.840 177.584 0.085 0.000 1.187 261 A CA 1.705 53.781 52.037 0.065 0.000 0.614 261 A CB -1.005 18.014 19.000 0.031 0.000 0.826 261 A HN 1.147 nan 8.150 nan 0.000 0.442 262 G N -1.775 107.071 108.800 0.077 0.000 2.532 262 G HA2 -0.320 3.645 3.960 0.009 0.000 0.222 262 G HA3 -0.320 3.645 3.960 0.009 0.000 0.222 262 G C 1.444 176.434 174.900 0.150 0.000 1.102 262 G CA 1.161 46.308 45.100 0.078 0.000 0.742 262 G HN 0.668 nan 8.290 nan 0.000 0.577 263 Y N 0.794 121.109 120.300 0.025 0.000 2.114 263 Y HA -0.144 4.412 4.550 0.009 0.000 0.284 263 Y C 2.971 178.942 175.900 0.118 0.000 1.143 263 Y CA 1.618 59.758 58.100 0.066 0.000 1.135 263 Y CB 0.005 38.511 38.460 0.076 0.000 0.980 263 Y HN 0.142 nan 8.280 nan 0.000 0.499 264 K N -0.065 120.380 120.400 0.076 0.000 2.148 264 K HA -0.140 4.185 4.320 0.009 0.000 0.204 264 K C 2.118 178.748 176.600 0.050 0.000 1.050 264 K CA 0.770 57.063 56.287 0.009 0.000 0.942 264 K CB -0.181 32.319 32.500 -0.001 0.000 0.724 264 K HN 0.383 nan 8.250 nan 0.000 0.446 265 A N 1.105 123.951 122.820 0.043 0.000 2.015 265 A HA -0.116 4.209 4.320 0.009 0.000 0.219 265 A C 1.947 179.538 177.584 0.011 0.000 1.163 265 A CA 1.055 53.116 52.037 0.040 0.000 0.646 265 A CB -0.457 18.556 19.000 0.022 0.000 0.806 265 A HN 0.180 nan 8.150 nan 0.000 0.448 266 I N -1.986 118.536 120.570 -0.081 0.000 2.202 266 I HA -0.262 3.913 4.170 0.009 0.000 0.242 266 I C 1.949 177.792 176.117 -0.457 0.000 1.091 266 I CA 1.391 62.515 61.300 -0.294 0.000 1.368 266 I CB -0.381 37.348 38.000 -0.452 0.000 1.058 266 I HN 0.421 nan 8.210 nan 0.000 0.410 267 Y N -0.980 119.306 120.300 -0.023 0.000 2.583 267 Y HA -0.152 4.403 4.550 0.007 0.000 0.293 267 Y C 2.414 178.294 175.900 -0.033 0.000 1.157 267 Y CA 0.773 58.840 58.100 -0.056 0.000 1.315 267 Y CB -0.491 37.918 38.460 -0.086 0.000 1.021 267 Y HN 0.262 nan 8.280 nan 0.000 0.536 268 H N -0.135 118.923 119.070 -0.020 0.000 2.370 268 H HA -0.034 4.527 4.556 0.008 0.000 0.304 268 H C 1.366 176.663 175.328 -0.052 0.000 1.055 268 H CA 1.739 57.774 56.048 -0.021 0.000 1.373 268 H CB 0.038 29.789 29.762 -0.020 0.000 1.423 268 H HN 0.084 nan 8.280 nan 0.000 0.533 269 D N 0.442 120.784 120.400 -0.098 0.000 2.178 269 D HA -0.120 4.525 4.640 0.009 0.000 0.202 269 D C 2.290 178.471 176.300 -0.197 0.000 0.974 269 D CA 0.745 54.657 54.000 -0.146 0.000 0.841 269 D CB -0.098 40.662 40.800 -0.067 0.000 0.953 269 D HN 0.346 nan 8.370 nan 0.000 0.478 270 L N 0.533 121.624 121.223 -0.221 0.000 2.005 270 L HA -0.153 4.192 4.340 0.009 0.000 0.207 270 L C 2.323 179.045 176.870 -0.246 0.000 1.072 270 L CA 1.460 56.123 54.840 -0.294 0.000 0.744 270 L CB -0.200 41.654 42.059 -0.343 0.000 0.895 270 L HN 0.047 nan 8.230 nan 0.000 0.433 271 E N -0.467 119.626 120.200 -0.177 0.000 2.097 271 E HA -0.349 4.006 4.350 0.009 0.000 0.196 271 E C 2.083 178.587 176.600 -0.160 0.000 1.000 271 E CA 1.827 58.147 56.400 -0.134 0.000 0.804 271 E CB -0.035 29.606 29.700 -0.099 0.000 0.740 271 E HN 0.481 nan 8.360 nan 0.000 0.454 272 Q N 0.120 119.774 119.800 -0.244 0.000 2.014 272 Q HA -0.198 4.147 4.340 0.009 0.000 0.207 272 Q C 2.257 178.180 176.000 -0.128 0.000 0.993 272 Q CA 2.623 58.295 55.803 -0.219 0.000 0.850 272 Q CB -0.096 28.464 28.738 -0.296 0.000 0.916 272 Q HN 0.163 nan 8.270 nan 0.000 0.417 273 S N 0.558 116.184 115.700 -0.123 0.000 2.365 273 S HA -0.203 4.272 4.470 0.009 0.000 0.225 273 S C 1.903 176.475 174.600 -0.046 0.000 1.039 273 S CA 1.587 59.741 58.200 -0.076 0.000 1.033 273 S CB -0.477 62.675 63.200 -0.081 0.000 0.887 273 S HN 0.384 nan 8.310 nan 0.000 0.447 274 I N 1.367 121.904 120.570 -0.055 0.000 2.099 274 I HA -0.255 3.921 4.170 0.009 0.000 0.239 274 I C 2.718 178.828 176.117 -0.012 0.000 1.066 274 I CA 1.444 62.742 61.300 -0.004 0.000 1.324 274 I CB -0.456 37.551 38.000 0.012 0.000 1.037 274 I HN 0.199 nan 8.210 nan 0.000 0.401 275 R N 0.862 121.342 120.500 -0.032 0.000 2.117 275 R HA -0.178 4.167 4.340 0.009 0.000 0.243 275 R C 2.306 178.594 176.300 -0.020 0.000 1.143 275 R CA 1.475 57.559 56.100 -0.027 0.000 0.968 275 R CB -0.555 29.721 30.300 -0.040 0.000 0.863 275 R HN 0.422 nan 8.270 nan 0.000 0.444 276 A N 1.259 124.063 122.820 -0.026 0.000 2.178 276 A HA 0.052 4.377 4.320 0.009 0.000 0.218 276 A C 1.047 178.628 177.584 -0.005 0.000 1.157 276 A CA 0.876 52.903 52.037 -0.016 0.000 0.689 276 A CB -0.258 18.729 19.000 -0.021 0.000 0.787 276 A HN 0.346 nan 8.150 nan 0.000 0.465 277 A N 0.466 123.284 122.820 -0.004 0.000 2.454 277 A HA 0.423 4.748 4.320 0.009 0.000 0.260 277 A C -0.195 177.389 177.584 0.000 0.000 1.106 277 A CA -0.058 51.977 52.037 -0.003 0.000 0.780 277 A CB 0.073 19.071 19.000 -0.004 0.000 1.044 277 A HN 0.305 nan 8.150 nan 0.000 0.498 278 D N 2.494 122.899 120.400 0.008 0.000 2.505 278 D HA 0.509 5.155 4.640 0.009 0.000 0.250 278 D C 0.894 177.213 176.300 0.031 0.000 1.164 278 D CA 0.226 54.238 54.000 0.020 0.000 0.870 278 D CB 1.792 42.610 40.800 0.031 0.000 1.160 278 D HN 0.432 nan 8.370 nan 0.000 0.549 279 A N 3.517 126.351 122.820 0.024 0.000 1.834 279 A HA -0.147 4.178 4.320 0.009 0.000 0.216 279 A C 2.217 179.844 177.584 0.071 0.000 1.203 279 A CA 1.898 53.955 52.037 0.034 0.000 0.621 279 A CB -0.888 18.124 19.000 0.020 0.000 0.841 279 A HN 0.505 nan 8.150 nan 0.000 0.446 280 V N 0.407 120.360 119.914 0.064 0.000 2.250 280 V HA -0.395 3.730 4.120 0.009 0.000 0.253 280 V C 2.580 178.740 176.094 0.110 0.000 1.065 280 V CA 2.808 65.156 62.300 0.079 0.000 1.039 280 V CB -1.058 30.801 31.823 0.060 0.000 0.647 280 V HN 0.810 nan 8.190 nan 0.000 0.446 281 E N 0.171 120.432 120.200 0.102 0.000 2.012 281 E HA -0.305 4.050 4.350 0.009 0.000 0.197 281 E C 1.944 178.660 176.600 0.193 0.000 1.007 281 E CA 1.899 58.375 56.400 0.126 0.000 0.816 281 E CB -0.246 29.510 29.700 0.094 0.000 0.762 281 E HN 0.628 nan 8.360 nan 0.000 0.451 282 D N 0.486 120.998 120.400 0.187 0.000 2.158 282 D HA -0.193 4.452 4.640 0.009 0.000 0.197 282 D C 2.065 178.635 176.300 0.450 0.000 0.995 282 D CA 0.978 55.155 54.000 0.294 0.000 0.846 282 D CB -0.241 40.669 40.800 0.183 0.000 0.941 282 D HN 0.275 nan 8.370 nan 0.000 0.456 283 L N 0.052 121.467 121.223 0.319 0.000 2.017 283 L HA -0.143 4.202 4.340 0.009 0.000 0.208 283 L C 2.575 179.643 176.870 0.330 0.000 1.073 283 L CA 1.119 56.152 54.840 0.322 0.000 0.745 283 L CB -0.357 41.822 42.059 0.199 0.000 0.894 283 L HN -0.026 nan 8.230 nan 0.000 0.432 284 R N -0.751 119.902 120.500 0.255 0.000 2.112 284 R HA -0.282 4.063 4.340 0.009 0.000 0.242 284 R C 2.094 178.527 176.300 0.222 0.000 1.137 284 R CA 2.476 58.696 56.100 0.200 0.000 0.944 284 R CB -0.685 29.715 30.300 0.166 0.000 0.857 284 R HN 0.418 nan 8.270 nan 0.000 0.435 285 W N 0.461 121.839 121.300 0.130 0.000 2.321 285 W HA -0.257 4.409 4.660 0.009 0.000 0.306 285 W C 1.906 178.472 176.519 0.079 0.000 1.217 285 W CA 1.489 58.895 57.345 0.101 0.000 1.257 285 W CB -0.416 29.130 29.460 0.142 0.000 1.145 285 W HN 0.046 nan 8.180 nan 0.000 0.509 286 F N 1.168 121.243 119.950 0.209 0.000 2.146 286 F HA -0.118 4.414 4.527 0.009 0.000 0.298 286 F C 2.780 178.502 175.800 -0.130 0.000 1.096 286 F CA 2.445 60.427 58.000 -0.029 0.000 1.275 286 F CB -0.827 38.217 39.000 0.073 0.000 1.008 286 F HN -0.200 nan 8.300 nan 0.000 0.480 287 R N 0.227 120.773 120.500 0.076 0.000 2.105 287 R HA -0.154 4.191 4.340 0.009 0.000 0.239 287 R C 2.068 178.255 176.300 -0.188 0.000 1.135 287 R CA 1.400 57.488 56.100 -0.021 0.000 0.967 287 R CB -0.505 29.833 30.300 0.063 0.000 0.861 287 R HN 0.349 nan 8.270 nan 0.000 0.442 288 A N -0.051 122.616 122.820 -0.255 0.000 2.072 288 A HA 0.004 4.329 4.320 0.009 0.000 0.216 288 A C 1.171 178.446 177.584 -0.514 0.000 1.156 288 A CA 0.944 52.792 52.037 -0.315 0.000 0.701 288 A CB 0.025 18.875 19.000 -0.250 0.000 0.816 288 A HN 0.410 nan 8.150 nan 0.000 0.458 289 N N -1.622 116.594 118.700 -0.808 0.000 2.220 289 N HA 0.139 4.884 4.740 0.009 0.000 0.195 289 N C 0.678 175.438 175.510 -1.250 0.000 1.123 289 N CA 0.381 52.788 53.050 -1.072 0.000 0.874 289 N CB 0.401 37.904 38.487 -1.639 0.000 0.995 289 N HN 0.547 nan 8.380 nan 0.000 0.498 290 H N -2.778 115.808 119.070 -0.808 0.000 3.935 290 H HA 0.286 4.847 4.556 0.009 0.000 0.261 290 H C 0.832 175.831 175.328 -0.549 0.000 1.102 290 H CA 0.230 55.815 56.048 -0.771 0.000 1.176 290 H CB 0.593 29.581 29.762 -1.290 0.000 1.434 290 H HN 0.093 nan 8.280 nan 0.000 0.778 291 G N 1.303 109.887 108.800 -0.359 0.000 2.782 291 G HA2 0.244 4.209 3.960 0.009 0.000 0.201 291 G HA3 0.244 4.209 3.960 0.009 0.000 0.201 291 G C -1.369 173.469 174.900 -0.103 0.000 1.374 291 G CA -0.787 44.232 45.100 -0.134 0.000 1.039 291 G HN -0.097 nan 8.290 nan 0.000 0.576 292 P HA 0.045 nan 4.420 nan 0.000 0.218 292 P C 1.358 178.637 177.300 -0.034 0.000 1.148 292 P CA 1.189 64.281 63.100 -0.014 0.000 0.822 292 P CB -0.180 31.535 31.700 0.025 0.000 0.784 298 W N 2.553 123.840 121.300 -0.021 0.000 2.137 298 W HA 0.376 5.042 4.660 0.009 0.000 0.344 298 W C -0.556 175.954 176.519 -0.015 0.000 1.286 298 W CA -0.259 57.076 57.345 -0.018 0.000 1.240 298 W CB -0.227 29.223 29.460 -0.016 0.000 1.141 298 W HN 0.326 nan 8.180 nan 0.000 0.579 299 P HA 0.000 nan 4.420 nan 0.000 0.216 299 P CA 0.000 63.172 63.100 0.120 0.000 0.800 299 P CB 0.000 31.762 31.700 0.103 0.000 0.726