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 2o6x_1_A DATA FIRST_RESID 8 DATA SEQUENCE NDDLWHQWKR MYNKEYNGAD DQHRRNIWEK NVKHIQEHNL RHDLGLVTYT DATA SEQUENCE LGLNQFTDMT FEEFKAKYLT EMSRASDILS HGVPYEXXXX AVPDKIDWRE DATA SEQUENCE SGYVTEVKDQ GNcGSGWAFS TTGTMEGQYM KNERTSISFS EQQLVDcSRP DATA SEQUENCE WGNNGcGGGL MENAYQYLKQ FGLETESSYP YTAVEGQcRY NKQLGVAKVT DATA SEQUENCE GFYTVHSGSE VELKNLVGAE GPAAVAVDVE SDFMMYRSGI YQSQTCSPLR DATA SEQUENCE VNHAVLAVGY GTQGGTDYWI VKNSWGLSWG ERGYIRMVRN RGNMCGIASL DATA SEQUENCE ASLPMVARFP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.652 175.510 0.236 0.000 1.280 8 N CA 0.000 53.191 53.050 0.235 0.000 0.885 8 N CB 0.000 38.673 38.487 0.310 0.000 1.341 9 D N 1.256 121.768 120.400 0.187 0.000 2.104 9 D HA -0.149 4.538 4.640 0.080 0.000 0.194 9 D C 1.525 178.025 176.300 0.334 0.000 0.994 9 D CA 1.423 55.568 54.000 0.241 0.000 0.830 9 D CB -0.081 40.859 40.800 0.233 0.000 0.959 9 D HN 0.303 nan 8.370 nan 0.000 0.452 10 D N -0.289 120.266 120.400 0.258 0.000 2.104 10 D HA -0.151 4.537 4.640 0.080 0.000 0.194 10 D C 2.047 178.491 176.300 0.240 0.000 0.994 10 D CA 0.678 54.820 54.000 0.237 0.000 0.830 10 D CB -0.270 40.627 40.800 0.162 0.000 0.959 10 D HN 0.144 nan 8.370 nan 0.000 0.452 11 L N 0.123 121.501 121.223 0.258 0.000 2.093 11 L HA -0.017 4.371 4.340 0.080 0.000 0.208 11 L C 2.242 179.278 176.870 0.278 0.000 1.085 11 L CA 1.388 56.421 54.840 0.322 0.000 0.755 11 L CB -0.564 41.757 42.059 0.437 0.000 0.904 11 L HN 0.356 nan 8.230 nan 0.000 0.435 12 W N -0.133 121.035 121.300 -0.220 0.000 2.335 12 W HA -0.262 4.434 4.660 0.059 0.000 0.311 12 W C 2.271 178.559 176.519 -0.385 0.000 1.213 12 W CA 1.893 58.787 57.345 -0.752 0.000 1.274 12 W CB -0.352 28.559 29.460 -0.915 0.000 1.148 12 W HN 0.342 nan 8.180 nan 0.000 0.498 13 H N 0.011 119.006 119.070 -0.126 0.000 2.387 13 H HA -0.184 4.419 4.556 0.078 0.000 0.299 13 H C 2.072 177.310 175.328 -0.151 0.000 1.090 13 H CA 2.031 57.942 56.048 -0.227 0.000 1.332 13 H CB -0.671 29.041 29.762 -0.084 0.000 1.386 13 H HN 0.246 nan 8.280 nan 0.000 0.516 14 Q N 0.641 120.480 119.800 0.065 0.000 2.079 14 Q HA -0.145 4.243 4.340 0.080 0.000 0.200 14 Q C 2.310 178.335 176.000 0.042 0.000 0.974 14 Q CA 1.585 57.421 55.803 0.055 0.000 0.840 14 Q CB -0.559 28.249 28.738 0.117 0.000 0.898 14 Q HN 0.501 nan 8.270 nan 0.000 0.430 15 W N 1.038 122.314 121.300 -0.040 0.000 2.358 15 W HA -0.157 4.543 4.660 0.067 0.000 0.303 15 W C 1.692 178.164 176.519 -0.079 0.000 1.208 15 W CA 1.970 59.349 57.345 0.058 0.000 1.274 15 W CB -0.041 29.565 29.460 0.245 0.000 1.138 15 W HN 0.067 nan 8.180 nan 0.000 0.515 16 K N -0.097 120.157 120.400 -0.243 0.000 2.097 16 K HA -0.168 4.200 4.320 0.080 0.000 0.206 16 K C 2.139 178.491 176.600 -0.415 0.000 1.049 16 K CA 1.655 57.652 56.287 -0.483 0.000 0.933 16 K CB -0.317 31.834 32.500 -0.581 0.000 0.717 16 K HN 0.203 nan 8.250 nan 0.000 0.442 17 R N 0.362 120.684 120.500 -0.297 0.000 2.081 17 R HA -0.042 4.346 4.340 0.080 0.000 0.235 17 R C 2.347 178.454 176.300 -0.321 0.000 1.131 17 R CA 1.410 57.362 56.100 -0.247 0.000 0.960 17 R CB -0.258 29.945 30.300 -0.161 0.000 0.856 17 R HN 0.195 nan 8.270 nan 0.000 0.436 18 M N -0.732 118.620 119.600 -0.413 0.000 2.213 18 M HA -0.178 4.349 4.480 0.080 0.000 0.263 18 M C 0.767 176.551 176.300 -0.859 0.000 1.062 18 M CA 1.679 56.599 55.300 -0.632 0.000 1.105 18 M CB 0.116 32.228 32.600 -0.813 0.000 1.385 18 M HN 0.125 nan 8.290 nan 0.000 0.417 19 Y N -1.260 118.731 120.300 -0.516 0.000 2.584 19 Y HA 0.245 4.841 4.550 0.077 0.000 0.254 19 Y C 0.496 176.157 175.900 -0.399 0.000 1.177 19 Y CA -0.819 56.980 58.100 -0.501 0.000 1.216 19 Y CB -0.278 37.725 38.460 -0.763 0.000 1.172 19 Y HN 0.230 nan 8.280 nan 0.000 0.529 20 N N 1.532 120.062 118.700 -0.284 0.000 2.705 20 N HA -0.214 4.573 4.740 0.080 0.000 0.255 20 N C -1.048 174.309 175.510 -0.256 0.000 1.008 20 N CA 0.424 53.336 53.050 -0.231 0.000 0.742 20 N CB -0.509 37.883 38.487 -0.158 0.000 0.906 20 N HN 0.077 nan 8.380 nan 0.000 0.541 21 K N 1.451 121.635 120.400 -0.359 0.000 2.183 21 K HA 0.351 4.719 4.320 0.080 0.000 0.274 21 K C -0.247 176.014 176.600 -0.565 0.000 1.009 21 K CA -0.213 55.796 56.287 -0.462 0.000 0.888 21 K CB 1.120 33.334 32.500 -0.477 0.000 1.078 21 K HN 0.344 nan 8.250 nan 0.000 0.459 22 E N 2.571 122.400 120.200 -0.619 0.000 2.263 22 E HA 0.318 4.716 4.350 0.080 0.000 0.268 22 E C -1.313 174.996 176.600 -0.485 0.000 0.884 22 E CA -0.676 55.451 56.400 -0.455 0.000 0.766 22 E CB 1.513 31.083 29.700 -0.217 0.000 1.196 22 E HN 0.326 nan 8.360 nan 0.000 0.416 23 Y N 0.976 121.306 120.300 0.049 0.000 2.499 23 Y HA 0.259 4.828 4.550 0.032 0.000 0.347 23 Y C 0.554 176.501 175.900 0.078 0.000 0.987 23 Y CA -1.433 56.718 58.100 0.085 0.000 1.044 23 Y CB 1.033 39.580 38.460 0.145 0.000 1.245 23 Y HN 0.520 nan 8.280 nan 0.000 0.461 24 N N -0.126 118.720 118.700 0.244 0.000 2.263 24 N HA 0.128 4.916 4.740 0.080 0.000 0.239 24 N C 1.182 176.792 175.510 0.167 0.000 1.317 24 N CA 0.204 53.350 53.050 0.160 0.000 0.909 24 N CB 0.216 38.771 38.487 0.113 0.000 1.171 24 N HN 0.825 nan 8.380 nan 0.000 0.492 25 G N -1.465 107.407 108.800 0.120 0.000 2.422 25 G HA2 -0.105 3.903 3.960 0.080 0.000 0.218 25 G HA3 -0.105 3.903 3.960 0.080 0.000 0.218 25 G C 1.321 176.288 174.900 0.111 0.000 1.140 25 G CA 0.920 46.086 45.100 0.110 0.000 0.775 25 G HN 0.809 nan 8.290 nan 0.000 0.545 26 A N 0.556 123.437 122.820 0.103 0.000 2.067 26 A HA 0.062 4.430 4.320 0.080 0.000 0.219 26 A C 1.892 179.555 177.584 0.131 0.000 1.158 26 A CA 1.961 54.058 52.037 0.099 0.000 0.661 26 A CB -0.046 18.990 19.000 0.061 0.000 0.801 26 A HN 0.269 nan 8.150 nan 0.000 0.452 27 D N -1.499 118.980 120.400 0.132 0.000 2.422 27 D HA 0.041 4.729 4.640 0.080 0.000 0.218 27 D C 1.320 177.636 176.300 0.028 0.000 1.047 27 D CA 0.751 54.813 54.000 0.102 0.000 0.885 27 D CB -0.259 40.605 40.800 0.107 0.000 1.035 27 D HN 0.463 nan 8.370 nan 0.000 0.502 28 D N 0.478 120.927 120.400 0.082 0.000 2.097 28 D HA -0.201 4.487 4.640 0.080 0.000 0.195 28 D C 1.911 178.192 176.300 -0.031 0.000 0.989 28 D CA 1.151 55.196 54.000 0.075 0.000 0.827 28 D CB 0.299 41.273 40.800 0.290 0.000 0.966 28 D HN -0.127 nan 8.370 nan 0.000 0.456 29 Q N -0.594 119.177 119.800 -0.048 0.000 2.124 29 Q HA -0.154 4.234 4.340 0.080 0.000 0.202 29 Q C 1.658 177.471 176.000 -0.311 0.000 0.977 29 Q CA 1.724 57.406 55.803 -0.202 0.000 0.850 29 Q CB -0.324 28.279 28.738 -0.226 0.000 0.901 29 Q HN 0.558 nan 8.270 nan 0.000 0.429 30 H N -1.031 117.959 119.070 -0.132 0.000 2.389 30 H HA 0.068 4.672 4.556 0.080 0.000 0.299 30 H C 1.819 177.046 175.328 -0.168 0.000 1.081 30 H CA 1.345 57.317 56.048 -0.127 0.000 1.345 30 H CB 0.253 29.965 29.762 -0.083 0.000 1.393 30 H HN 0.072 nan 8.280 nan 0.000 0.520 31 R N 0.437 120.857 120.500 -0.134 0.000 2.092 31 R HA -0.048 4.340 4.340 0.080 0.000 0.231 31 R C 2.294 178.405 176.300 -0.315 0.000 1.119 31 R CA 0.901 56.888 56.100 -0.188 0.000 0.970 31 R CB -0.304 29.716 30.300 -0.467 0.000 0.864 31 R HN 0.224 nan 8.270 nan 0.000 0.440 32 R N 1.607 121.724 120.500 -0.637 0.000 2.081 32 R HA -0.071 4.317 4.340 0.080 0.000 0.235 32 R C 1.665 177.653 176.300 -0.520 0.000 1.131 32 R CA 1.639 57.040 56.100 -1.164 0.000 0.960 32 R CB -0.437 29.101 30.300 -1.270 0.000 0.856 32 R HN 0.165 nan 8.270 nan 0.000 0.436 33 N N 0.342 118.846 118.700 -0.328 0.000 2.120 33 N HA -0.113 4.675 4.740 0.080 0.000 0.188 33 N C 1.787 177.231 175.510 -0.109 0.000 1.024 33 N CA 1.746 54.681 53.050 -0.192 0.000 0.852 33 N CB -0.200 38.187 38.487 -0.166 0.000 1.003 33 N HN 0.302 nan 8.380 nan 0.000 0.424 34 I N -0.591 119.934 120.570 -0.075 0.000 2.179 34 I HA -0.255 3.963 4.170 0.080 0.000 0.242 34 I C 2.303 178.414 176.117 -0.010 0.000 1.088 34 I CA 1.012 62.299 61.300 -0.022 0.000 1.357 34 I CB -0.244 37.767 38.000 0.018 0.000 1.051 34 I HN 0.219 nan 8.210 nan 0.000 0.409 35 W N 2.180 123.330 121.300 -0.250 0.000 2.335 35 W HA -0.209 4.501 4.660 0.083 0.000 0.311 35 W C 2.506 178.876 176.519 -0.248 0.000 1.213 35 W CA 1.502 58.673 57.345 -0.289 0.000 1.274 35 W CB 0.007 29.241 29.460 -0.377 0.000 1.148 35 W HN 0.009 nan 8.180 nan 0.000 0.498 36 E N 0.431 120.648 120.200 0.028 0.000 2.077 36 E HA -0.277 4.121 4.350 0.080 0.000 0.193 36 E C 1.961 178.464 176.600 -0.162 0.000 0.989 36 E CA 1.689 58.036 56.400 -0.089 0.000 0.800 36 E CB -0.637 29.043 29.700 -0.033 0.000 0.746 36 E HN 0.422 nan 8.360 nan 0.000 0.452 37 K N 0.758 121.090 120.400 -0.113 0.000 2.057 37 K HA -0.141 4.227 4.320 0.080 0.000 0.207 37 K C 1.798 178.338 176.600 -0.100 0.000 1.049 37 K CA 1.272 57.506 56.287 -0.087 0.000 0.931 37 K CB 0.059 32.522 32.500 -0.061 0.000 0.714 37 K HN -0.043 nan 8.250 nan 0.000 0.440 38 N N 0.638 119.252 118.700 -0.144 0.000 2.120 38 N HA -0.137 4.651 4.740 0.080 0.000 0.188 38 N C 1.849 177.233 175.510 -0.210 0.000 1.024 38 N CA 1.170 54.135 53.050 -0.141 0.000 0.852 38 N CB -0.427 37.964 38.487 -0.159 0.000 1.003 38 N HN 0.008 nan 8.380 nan 0.000 0.424 39 V N 1.445 121.104 119.914 -0.425 0.000 2.332 39 V HA -0.244 3.924 4.120 0.080 0.000 0.248 39 V C 2.403 178.353 176.094 -0.241 0.000 1.055 39 V CA 1.569 63.590 62.300 -0.464 0.000 1.038 39 V CB -0.442 30.907 31.823 -0.790 0.000 0.651 39 V HN 0.278 nan 8.190 nan 0.000 0.450 40 K N -0.023 120.278 120.400 -0.166 0.000 2.103 40 K HA -0.254 4.114 4.320 0.080 0.000 0.207 40 K C 2.153 178.738 176.600 -0.025 0.000 1.048 40 K CA 2.013 58.252 56.287 -0.080 0.000 0.930 40 K CB -0.439 32.030 32.500 -0.053 0.000 0.716 40 K HN 0.663 nan 8.250 nan 0.000 0.444 41 H N -0.095 118.917 119.070 -0.095 0.000 2.326 41 H HA 0.038 4.642 4.556 0.080 0.000 0.301 41 H C 1.708 177.015 175.328 -0.034 0.000 1.081 41 H CA 2.156 58.174 56.048 -0.051 0.000 1.334 41 H CB -0.135 29.596 29.762 -0.051 0.000 1.385 41 H HN 0.214 nan 8.280 nan 0.000 0.504 42 I N 0.347 120.812 120.570 -0.174 0.000 2.163 42 I HA -0.329 3.888 4.170 0.080 0.000 0.243 42 I C 2.449 178.472 176.117 -0.156 0.000 1.085 42 I CA 1.690 62.863 61.300 -0.212 0.000 1.347 42 I CB -0.330 37.569 38.000 -0.169 0.000 1.044 42 I HN 0.437 nan 8.210 nan 0.000 0.408 43 Q N 0.264 119.987 119.800 -0.128 0.000 2.079 43 Q HA -0.219 4.169 4.340 0.080 0.000 0.200 43 Q C 2.151 178.103 176.000 -0.081 0.000 0.974 43 Q CA 1.461 57.209 55.803 -0.092 0.000 0.840 43 Q CB -0.095 28.594 28.738 -0.081 0.000 0.898 43 Q HN 0.541 nan 8.270 nan 0.000 0.430 44 E N -0.067 120.083 120.200 -0.084 0.000 2.051 44 E HA -0.221 4.177 4.350 0.080 0.000 0.192 44 E C 2.066 178.606 176.600 -0.099 0.000 0.991 44 E CA 0.952 57.309 56.400 -0.072 0.000 0.799 44 E CB -0.199 29.480 29.700 -0.036 0.000 0.748 44 E HN 0.387 nan 8.360 nan 0.000 0.449 45 H N 0.996 119.907 119.070 -0.265 0.000 2.353 45 H HA -0.078 4.526 4.556 0.081 0.000 0.300 45 H C 1.583 176.796 175.328 -0.191 0.000 1.090 45 H CA 1.438 57.321 56.048 -0.275 0.000 1.327 45 H CB 0.238 29.738 29.762 -0.438 0.000 1.383 45 H HN 0.066 nan 8.280 nan 0.000 0.508 46 N N 0.870 119.548 118.700 -0.036 0.000 2.331 46 N HA -0.109 4.679 4.740 0.080 0.000 0.180 46 N C 2.122 177.604 175.510 -0.048 0.000 1.019 46 N CA 0.395 53.425 53.050 -0.032 0.000 0.881 46 N CB -0.437 38.026 38.487 -0.041 0.000 0.972 46 N HN 0.269 nan 8.380 nan 0.000 0.435 47 L N 1.765 122.944 121.223 -0.073 0.000 2.013 47 L HA -0.132 4.256 4.340 0.080 0.000 0.212 47 L C 2.005 178.819 176.870 -0.093 0.000 1.073 47 L CA 1.713 56.512 54.840 -0.068 0.000 0.753 47 L CB -0.516 41.502 42.059 -0.069 0.000 0.890 47 L HN 0.048 nan 8.230 nan 0.000 0.432 48 R N -1.640 118.767 120.500 -0.155 0.000 2.096 48 R HA -0.191 4.197 4.340 0.080 0.000 0.235 48 R C 2.383 178.571 176.300 -0.187 0.000 1.127 48 R CA 1.224 57.209 56.100 -0.191 0.000 0.968 48 R CB -0.756 29.378 30.300 -0.276 0.000 0.861 48 R HN 0.590 nan 8.270 nan 0.000 0.440 49 H N 0.902 119.796 119.070 -0.292 0.000 2.387 49 H HA -0.147 4.457 4.556 0.080 0.000 0.299 49 H C 1.143 176.394 175.328 -0.129 0.000 1.099 49 H CA 1.655 57.574 56.048 -0.215 0.000 1.315 49 H CB 0.129 29.774 29.762 -0.195 0.000 1.380 49 H HN 0.093 nan 8.280 nan 0.000 0.513 50 D N 0.354 120.715 120.400 -0.065 0.000 2.219 50 D HA -0.064 4.624 4.640 0.080 0.000 0.205 50 D C 2.116 178.339 176.300 -0.129 0.000 0.970 50 D CA 0.408 54.363 54.000 -0.076 0.000 0.851 50 D CB -0.062 40.725 40.800 -0.022 0.000 0.943 50 D HN 0.395 nan 8.370 nan 0.000 0.488 51 L N -1.254 119.888 121.223 -0.135 0.000 2.592 51 L HA 0.227 4.615 4.340 0.080 0.000 0.227 51 L C 1.360 178.144 176.870 -0.143 0.000 1.127 51 L CA 0.343 55.111 54.840 -0.119 0.000 0.884 51 L CB 0.111 42.112 42.059 -0.097 0.000 1.065 51 L HN 0.107 nan 8.230 nan 0.000 0.457 52 G N 0.382 109.054 108.800 -0.213 0.000 2.147 52 G HA2 -0.279 3.729 3.960 0.080 0.000 0.244 52 G HA3 -0.279 3.729 3.960 0.080 0.000 0.244 52 G C 0.645 175.451 174.900 -0.157 0.000 1.005 52 G CA 0.222 45.197 45.100 -0.208 0.000 0.713 52 G HN 0.342 nan 8.290 nan 0.000 0.515 53 L N -0.633 120.493 121.223 -0.161 0.000 2.509 53 L HA 0.379 4.767 4.340 0.080 0.000 0.222 53 L C 1.187 177.978 176.870 -0.132 0.000 1.123 53 L CA 0.876 55.639 54.840 -0.128 0.000 0.856 53 L CB 0.244 42.226 42.059 -0.128 0.000 0.985 53 L HN 0.499 nan 8.230 nan 0.000 0.456 54 V N -5.718 114.096 119.914 -0.165 0.000 3.087 54 V HA 0.395 4.563 4.120 0.080 0.000 0.306 54 V C 0.425 176.494 176.094 -0.042 0.000 1.187 54 V CA -0.232 61.979 62.300 -0.148 0.000 0.999 54 V CB 1.516 33.118 31.823 -0.368 0.000 1.049 54 V HN 0.090 nan 8.190 nan 0.000 0.431 55 T N -1.421 113.192 114.554 0.098 0.000 3.092 55 T HA 0.399 4.797 4.350 0.080 0.000 0.258 55 T C 0.070 175.010 174.700 0.401 0.000 1.031 55 T CA 0.701 62.934 62.100 0.222 0.000 0.925 55 T CB -0.680 68.310 68.868 0.203 0.000 1.036 55 T HN 1.364 nan 8.240 nan 0.000 0.544 56 Y N -0.239 120.250 120.300 0.315 0.000 2.609 56 Y HA 0.784 5.381 4.550 0.079 0.000 0.342 56 Y C -0.305 175.655 175.900 0.100 0.000 1.058 56 Y CA -1.506 56.717 58.100 0.205 0.000 1.055 56 Y CB 0.995 39.664 38.460 0.350 0.000 1.292 56 Y HN 0.096 nan 8.280 nan 0.000 0.476 57 T N 0.260 114.736 114.554 -0.129 0.000 2.950 57 T HA 0.787 5.185 4.350 0.080 0.000 0.288 57 T C -0.751 173.846 174.700 -0.170 0.000 1.035 57 T CA -0.872 61.098 62.100 -0.217 0.000 1.028 57 T CB 1.318 69.936 68.868 -0.417 0.000 1.109 57 T HN 0.784 nan 8.240 nan 0.000 0.514 58 L N 0.243 121.349 121.223 -0.195 0.000 2.332 58 L HA 0.878 5.266 4.340 0.080 0.000 0.269 58 L C 0.663 177.426 176.870 -0.178 0.000 1.016 58 L CA -1.047 53.673 54.840 -0.200 0.000 0.809 58 L CB 1.895 43.809 42.059 -0.242 0.000 1.280 58 L HN 1.073 nan 8.230 nan 0.000 0.447 59 G N 0.199 108.917 108.800 -0.136 0.000 2.660 59 G HA2 0.537 4.545 3.960 0.080 0.000 0.290 59 G HA3 0.537 4.545 3.960 0.080 0.000 0.290 59 G C -1.387 173.506 174.900 -0.012 0.000 1.432 59 G CA -0.896 44.153 45.100 -0.085 0.000 0.807 59 G HN 0.366 nan 8.290 nan 0.000 0.485 60 L N 1.236 122.488 121.223 0.049 0.000 2.439 60 L HA 0.435 4.823 4.340 0.080 0.000 0.269 60 L C 0.432 177.449 176.870 0.246 0.000 1.179 60 L CA -0.573 54.367 54.840 0.166 0.000 0.828 60 L CB 0.606 42.852 42.059 0.312 0.000 1.106 60 L HN 0.850 nan 8.230 nan 0.000 0.467 61 N N 0.000 118.845 118.700 0.241 0.000 3.378 61 N HA 0.037 4.825 4.740 0.080 0.000 0.294 61 N C -0.194 175.003 175.510 -0.522 0.000 1.544 61 N CA -0.857 52.149 53.050 -0.074 0.000 0.872 61 N CB 0.214 38.746 38.487 0.075 0.000 1.670 61 N HN 0.485 nan 8.380 nan 0.000 0.551 62 Q N -0.623 118.544 119.800 -1.056 0.000 2.500 62 Q HA 0.017 4.405 4.340 0.080 0.000 0.213 62 Q C -0.289 175.483 176.000 -0.380 0.000 0.974 62 Q CA 1.295 56.486 55.803 -1.019 0.000 0.918 62 Q CB -0.512 27.720 28.738 -0.844 0.000 0.980 62 Q HN 0.611 nan 8.270 nan 0.000 0.505 63 F N 0.766 120.776 119.950 0.099 0.000 2.695 63 F HA 0.260 4.832 4.527 0.075 0.000 0.303 63 F C 1.771 177.663 175.800 0.153 0.000 1.091 63 F CA 0.049 58.113 58.000 0.105 0.000 1.300 63 F CB 0.057 39.029 39.000 -0.047 0.000 1.071 63 F HN -0.058 nan 8.300 nan 0.000 0.578 64 T N -0.240 114.525 114.554 0.351 0.000 2.962 64 T HA -0.150 4.248 4.350 0.080 0.000 0.270 64 T C 1.412 176.152 174.700 0.067 0.000 1.088 64 T CA 1.560 63.711 62.100 0.085 0.000 1.127 64 T CB -0.298 68.477 68.868 -0.155 0.000 0.883 64 T HN 0.346 nan 8.240 nan 0.000 0.493 65 D N 0.185 120.728 120.400 0.239 0.000 2.325 65 D HA 0.067 4.755 4.640 0.080 0.000 0.225 65 D C 0.298 176.739 176.300 0.234 0.000 1.096 65 D CA -0.081 54.087 54.000 0.281 0.000 0.844 65 D CB -0.285 40.812 40.800 0.496 0.000 0.925 65 D HN 0.333 nan 8.370 nan 0.000 0.513 66 M N 0.663 120.388 119.600 0.208 0.000 2.472 66 M HA 0.273 4.801 4.480 0.080 0.000 0.331 66 M C 0.271 176.629 176.300 0.097 0.000 1.170 66 M CA -0.749 54.643 55.300 0.154 0.000 1.009 66 M CB 2.173 34.883 32.600 0.183 0.000 1.672 66 M HN -0.132 nan 8.290 nan 0.000 0.453 67 T N -1.390 113.205 114.554 0.069 0.000 2.882 67 T HA 0.204 4.602 4.350 0.080 0.000 0.287 67 T C 0.643 175.392 174.700 0.083 0.000 1.014 67 T CA -0.546 61.593 62.100 0.065 0.000 1.049 67 T CB 0.754 69.647 68.868 0.042 0.000 1.001 67 T HN 0.569 nan 8.240 nan 0.000 0.525 68 F N 1.427 121.366 119.950 -0.018 0.000 2.171 68 F HA -0.037 4.539 4.527 0.082 0.000 0.300 68 F C 2.447 178.273 175.800 0.043 0.000 1.090 68 F CA 1.874 59.868 58.000 -0.009 0.000 1.293 68 F CB -0.389 38.592 39.000 -0.032 0.000 1.013 68 F HN 0.926 nan 8.300 nan 0.000 0.486 69 E N 0.081 120.219 120.200 -0.104 0.000 2.110 69 E HA -0.295 4.103 4.350 0.080 0.000 0.193 69 E C 2.131 178.613 176.600 -0.197 0.000 0.988 69 E CA 1.549 57.845 56.400 -0.173 0.000 0.804 69 E CB -0.743 28.933 29.700 -0.041 0.000 0.745 69 E HN 0.694 nan 8.360 nan 0.000 0.458 70 E N -0.143 119.983 120.200 -0.123 0.000 2.051 70 E HA -0.205 4.193 4.350 0.080 0.000 0.192 70 E C 1.930 178.416 176.600 -0.191 0.000 0.991 70 E CA 1.154 57.487 56.400 -0.113 0.000 0.799 70 E CB -0.290 29.384 29.700 -0.043 0.000 0.748 70 E HN 0.396 nan 8.360 nan 0.000 0.449 71 F N 1.890 121.604 119.950 -0.394 0.000 2.095 71 F HA -0.218 4.355 4.527 0.076 0.000 0.298 71 F C 2.409 177.877 175.800 -0.553 0.000 1.104 71 F CA 2.176 59.843 58.000 -0.553 0.000 1.232 71 F CB -0.167 38.490 39.000 -0.573 0.000 0.987 71 F HN -0.102 nan 8.300 nan 0.000 0.475 72 K N 0.334 120.420 120.400 -0.523 0.000 2.063 72 K HA -0.208 4.160 4.320 0.080 0.000 0.208 72 K C 2.167 178.588 176.600 -0.299 0.000 1.048 72 K CA 1.390 57.392 56.287 -0.474 0.000 0.928 72 K CB -0.484 31.647 32.500 -0.615 0.000 0.713 72 K HN 0.340 nan 8.250 nan 0.000 0.442 73 A N 1.222 123.888 122.820 -0.256 0.000 1.972 73 A HA -0.154 4.214 4.320 0.080 0.000 0.219 73 A C 1.859 179.352 177.584 -0.152 0.000 1.169 73 A CA 1.554 53.493 52.037 -0.163 0.000 0.635 73 A CB -0.261 18.663 19.000 -0.127 0.000 0.810 73 A HN 0.324 nan 8.150 nan 0.000 0.446 74 K N -2.132 118.132 120.400 -0.226 0.000 2.044 74 K HA -0.014 4.353 4.320 0.080 0.000 0.204 74 K C 1.413 177.983 176.600 -0.052 0.000 1.049 74 K CA 1.279 57.462 56.287 -0.174 0.000 0.945 74 K CB -0.128 32.195 32.500 -0.294 0.000 0.724 74 K HN 0.530 nan 8.250 nan 0.000 0.440 75 Y N 0.089 120.099 120.300 -0.484 0.000 2.444 75 Y HA 0.294 4.894 4.550 0.084 0.000 0.252 75 Y C 0.555 176.315 175.900 -0.232 0.000 1.091 75 Y CA -0.279 57.553 58.100 -0.445 0.000 1.276 75 Y CB 0.545 38.441 38.460 -0.940 0.000 1.170 75 Y HN -0.167 nan 8.280 nan 0.000 0.517 76 L N -0.349 120.838 121.223 -0.060 0.000 2.334 76 L HA 0.662 5.050 4.340 0.080 0.000 0.276 76 L C -0.034 176.835 176.870 -0.002 0.000 1.014 76 L CA -0.500 54.343 54.840 0.004 0.000 0.815 76 L CB 2.209 44.267 42.059 -0.003 0.000 1.268 76 L HN -0.230 nan 8.230 nan 0.000 0.428 77 T N 0.351 114.917 114.554 0.020 0.000 2.932 77 T HA 0.216 4.614 4.350 0.080 0.000 0.318 77 T C -1.169 173.525 174.700 -0.011 0.000 1.265 77 T CA -0.707 61.389 62.100 -0.007 0.000 1.036 77 T CB 1.506 70.362 68.868 -0.020 0.000 1.209 77 T HN 0.520 nan 8.240 nan 0.000 0.484 78 E N 4.207 124.395 120.200 -0.021 0.000 2.415 78 E HA 0.113 4.511 4.350 0.080 0.000 0.260 78 E C 0.550 177.120 176.600 -0.051 0.000 1.016 78 E CA 0.212 56.596 56.400 -0.026 0.000 0.924 78 E CB 0.869 30.555 29.700 -0.023 0.000 0.961 78 E HN 0.655 nan 8.360 nan 0.000 0.459 79 M N 0.792 120.357 119.600 -0.058 0.000 2.461 79 M HA -0.017 4.511 4.480 0.080 0.000 0.255 79 M C 0.714 176.954 176.300 -0.100 0.000 1.137 79 M CA 0.165 55.412 55.300 -0.088 0.000 1.086 79 M CB 0.533 33.080 32.600 -0.089 0.000 1.356 79 M HN 0.268 nan 8.290 nan 0.000 0.487 80 S N 0.946 116.595 115.700 -0.085 0.000 2.608 80 S HA 0.749 5.267 4.470 0.080 0.000 0.291 80 S C -0.310 174.246 174.600 -0.072 0.000 1.146 80 S CA -0.889 57.253 58.200 -0.098 0.000 1.043 80 S CB 2.027 65.168 63.200 -0.098 0.000 1.037 80 S HN 0.260 nan 8.310 nan 0.000 0.520 81 R N -0.298 120.160 120.500 -0.071 0.000 2.799 81 R HA 0.662 5.050 4.340 0.080 0.000 0.270 81 R C 0.707 176.988 176.300 -0.033 0.000 1.010 81 R CA -0.717 55.355 56.100 -0.046 0.000 0.916 81 R CB 1.357 31.631 30.300 -0.044 0.000 1.228 81 R HN 0.684 nan 8.270 nan 0.000 0.469 82 A N 0.509 123.319 122.820 -0.016 0.000 2.015 82 A HA -0.128 4.240 4.320 0.080 0.000 0.219 82 A C 1.984 179.572 177.584 0.006 0.000 1.163 82 A CA 1.826 53.861 52.037 -0.003 0.000 0.646 82 A CB -0.396 18.606 19.000 0.002 0.000 0.806 82 A HN 0.646 nan 8.150 nan 0.000 0.448 83 S N 0.008 115.708 115.700 0.000 0.000 2.423 83 S HA -0.205 4.313 4.470 0.080 0.000 0.238 83 S C 1.398 176.008 174.600 0.017 0.000 1.028 83 S CA 1.646 59.849 58.200 0.005 0.000 1.000 83 S CB -0.559 62.635 63.200 -0.011 0.000 0.797 83 S HN 0.604 nan 8.310 nan 0.000 0.487 84 D N 0.769 121.181 120.400 0.019 0.000 2.309 84 D HA -0.057 4.631 4.640 0.080 0.000 0.212 84 D C 1.653 178.080 176.300 0.211 0.000 0.968 84 D CA 0.373 54.427 54.000 0.090 0.000 0.882 84 D CB -0.379 40.383 40.800 -0.064 0.000 0.918 84 D HN 0.431 nan 8.370 nan 0.000 0.503 85 I N 0.165 120.802 120.570 0.112 0.000 2.248 85 I HA -0.217 4.001 4.170 0.080 0.000 0.248 85 I C 0.574 176.756 176.117 0.108 0.000 1.107 85 I CA 1.006 62.372 61.300 0.110 0.000 1.373 85 I CB 0.188 38.226 38.000 0.064 0.000 1.055 85 I HN -0.093 nan 8.210 nan 0.000 0.418 86 L N 0.818 122.092 121.223 0.086 0.000 2.283 86 L HA 0.370 4.758 4.340 0.080 0.000 0.281 86 L C 0.329 177.230 176.870 0.052 0.000 1.033 86 L CA -0.200 54.677 54.840 0.062 0.000 0.848 86 L CB 0.391 42.487 42.059 0.063 0.000 1.226 86 L HN 0.257 nan 8.230 nan 0.000 0.429 87 S N 2.510 118.213 115.700 0.005 0.000 2.655 87 S HA 0.263 4.780 4.470 0.080 0.000 0.265 87 S C 0.750 175.397 174.600 0.079 0.000 1.240 87 S CA -0.114 58.071 58.200 -0.024 0.000 0.986 87 S CB 0.417 63.479 63.200 -0.230 0.000 0.985 87 S HN 0.739 nan 8.310 nan 0.000 0.562 88 H N -0.064 119.055 119.070 0.082 0.000 2.517 88 H HA 0.317 4.921 4.556 0.080 0.000 0.282 88 H C 1.158 176.288 175.328 -0.329 0.000 1.023 88 H CA -0.355 55.696 56.048 0.004 0.000 1.169 88 H CB 0.139 29.995 29.762 0.157 0.000 1.454 88 H HN 0.726 nan 8.280 nan 0.000 0.556 89 G N 0.178 108.728 108.800 -0.416 0.000 3.008 89 G HA2 0.389 4.397 3.960 0.080 0.000 0.181 89 G HA3 0.389 4.397 3.960 0.080 0.000 0.181 89 G C -0.864 173.829 174.900 -0.346 0.000 1.309 89 G CA -0.373 44.204 45.100 -0.872 0.000 1.009 89 G HN 0.035 nan 8.290 nan 0.000 0.584 90 V N 2.492 122.259 119.914 -0.244 0.000 2.357 90 V HA 0.348 4.516 4.120 0.080 0.000 0.284 90 V C -2.172 173.997 176.094 0.124 0.000 1.018 90 V CA -1.343 60.935 62.300 -0.036 0.000 0.841 90 V CB 1.535 33.356 31.823 -0.004 0.000 0.991 90 V HN 0.453 nan 8.190 nan 0.000 0.437 91 P HA 0.094 nan 4.420 nan 0.000 0.268 91 P C -0.973 176.419 177.300 0.153 0.000 1.204 91 P CA 0.016 63.173 63.100 0.096 0.000 0.768 91 P CB 0.261 31.982 31.700 0.036 0.000 0.842 92 Y N 2.544 122.870 120.300 0.044 0.000 2.336 92 Y HA 0.258 4.856 4.550 0.080 0.000 0.335 92 Y C 0.610 176.494 175.900 -0.026 0.000 1.046 92 Y CA 0.404 58.481 58.100 -0.038 0.000 1.198 92 Y CB 0.845 39.238 38.460 -0.112 0.000 1.182 92 Y HN 0.417 nan 8.280 nan 0.000 0.502 99 V N -2.019 117.952 119.914 0.094 0.000 3.074 99 V HA 0.966 5.134 4.120 0.080 0.000 0.314 99 V C -2.505 173.656 176.094 0.112 0.000 1.117 99 V CA -2.182 60.196 62.300 0.130 0.000 1.014 99 V CB 1.053 32.993 31.823 0.195 0.000 1.057 99 V HN 0.367 nan 8.190 nan 0.000 0.438 100 P HA 0.275 nan 4.420 nan 0.000 0.272 100 P C -0.305 177.076 177.300 0.135 0.000 1.230 100 P CA 0.066 63.203 63.100 0.060 0.000 0.788 100 P CB 0.538 32.218 31.700 -0.034 0.000 0.949 101 D N -0.228 120.213 120.400 0.068 0.000 2.312 101 D HA -0.062 4.626 4.640 0.080 0.000 0.211 101 D C 0.417 176.795 176.300 0.130 0.000 0.964 101 D CA 1.044 55.096 54.000 0.087 0.000 0.877 101 D CB -0.202 40.601 40.800 0.006 0.000 0.924 101 D HN 0.569 nan 8.370 nan 0.000 0.515 102 K N -0.680 119.701 120.400 -0.032 0.000 2.502 102 K HA 0.683 5.051 4.320 0.080 0.000 0.257 102 K C -1.524 174.764 176.600 -0.520 0.000 0.938 102 K CA -1.030 55.093 56.287 -0.272 0.000 0.819 102 K CB 2.383 34.756 32.500 -0.212 0.000 1.333 102 K HN 0.044 nan 8.250 nan 0.000 0.434 103 I N 0.811 120.866 120.570 -0.860 0.000 2.842 103 I HA 0.302 4.519 4.170 0.080 0.000 0.297 103 I C -2.169 173.552 176.117 -0.660 0.000 1.380 103 I CA -0.405 60.409 61.300 -0.809 0.000 1.018 103 I CB 2.550 39.955 38.000 -0.993 0.000 1.311 103 I HN 0.895 nan 8.210 nan 0.000 0.439 104 D N 4.971 125.038 120.400 -0.554 0.000 2.386 104 D HA 0.229 4.917 4.640 0.080 0.000 0.247 104 D C -0.238 175.915 176.300 -0.246 0.000 1.336 104 D CA -0.261 53.557 54.000 -0.302 0.000 0.976 104 D CB 0.673 41.369 40.800 -0.172 0.000 1.257 104 D HN 0.485 nan 8.370 nan 0.000 0.570 105 W N 2.500 123.798 121.300 -0.003 0.000 2.611 105 W HA 0.028 4.736 4.660 0.079 0.000 0.251 105 W C 2.099 178.600 176.519 -0.030 0.000 1.265 105 W CA -0.174 57.174 57.345 0.004 0.000 1.295 105 W CB 0.204 29.751 29.460 0.144 0.000 1.129 105 W HN 0.277 nan 8.180 nan 0.000 0.630 106 R N 0.578 121.178 120.500 0.167 0.000 2.127 106 R HA -0.178 4.210 4.340 0.080 0.000 0.238 106 R C 1.581 177.884 176.300 0.004 0.000 1.134 106 R CA 1.603 57.754 56.100 0.083 0.000 0.975 106 R CB -0.410 29.900 30.300 0.016 0.000 0.865 106 R HN 0.363 nan 8.270 nan 0.000 0.447 107 E N -0.157 120.015 120.200 -0.047 0.000 2.347 107 E HA -0.050 4.348 4.350 0.080 0.000 0.196 107 E C 1.294 177.826 176.600 -0.114 0.000 1.008 107 E CA 0.723 57.072 56.400 -0.085 0.000 0.852 107 E CB 0.220 29.848 29.700 -0.120 0.000 0.783 107 E HN 0.165 nan 8.360 nan 0.000 0.505 108 S N -0.778 114.820 115.700 -0.170 0.000 2.575 108 S HA 0.134 4.652 4.470 0.080 0.000 0.215 108 S C 1.286 175.631 174.600 -0.426 0.000 0.966 108 S CA 0.489 58.456 58.200 -0.389 0.000 0.911 108 S CB 0.851 63.603 63.200 -0.747 0.000 0.780 108 S HN 0.491 nan 8.310 nan 0.000 0.514 109 G N 0.864 109.567 108.800 -0.162 0.000 2.143 109 G HA2 -0.275 3.733 3.960 0.080 0.000 0.249 109 G HA3 -0.275 3.733 3.960 0.080 0.000 0.249 109 G C 0.284 175.292 174.900 0.180 0.000 0.981 109 G CA 0.190 45.293 45.100 0.004 0.000 0.665 109 G HN 0.533 nan 8.290 nan 0.000 0.528 110 Y N -0.226 120.154 120.300 0.133 0.000 2.461 110 Y HA 0.478 5.075 4.550 0.080 0.000 0.277 110 Y C 1.125 177.085 175.900 0.099 0.000 1.182 110 Y CA -0.790 57.366 58.100 0.093 0.000 1.276 110 Y CB 0.195 38.684 38.460 0.048 0.000 1.087 110 Y HN 0.184 nan 8.280 nan 0.000 0.519 111 V N 0.676 120.745 119.914 0.259 0.000 2.483 111 V HA 0.303 4.470 4.120 0.080 0.000 0.297 111 V C 0.287 176.481 176.094 0.167 0.000 1.027 111 V CA -1.279 61.151 62.300 0.217 0.000 0.855 111 V CB 1.577 33.560 31.823 0.265 0.000 0.995 111 V HN 0.245 nan 8.190 nan 0.000 0.424 112 T N 0.844 115.477 114.554 0.131 0.000 2.813 112 T HA 0.395 4.793 4.350 0.080 0.000 0.297 112 T C 0.118 174.894 174.700 0.127 0.000 1.036 112 T CA -0.360 61.800 62.100 0.100 0.000 1.044 112 T CB 1.176 70.078 68.868 0.057 0.000 0.993 112 T HN 0.659 nan 8.240 nan 0.000 0.535 113 E N 0.298 120.563 120.200 0.109 0.000 2.422 113 E HA 0.182 4.580 4.350 0.080 0.000 0.260 113 E C -0.436 176.233 176.600 0.115 0.000 1.108 113 E CA -0.304 56.172 56.400 0.126 0.000 0.943 113 E CB 0.247 30.008 29.700 0.101 0.000 0.961 113 E HN 0.542 nan 8.360 nan 0.000 0.443 114 V N 4.417 124.407 119.914 0.127 0.000 2.617 114 V HA -0.025 4.143 4.120 0.080 0.000 0.304 114 V C 0.675 176.802 176.094 0.056 0.000 1.040 114 V CA 0.636 62.977 62.300 0.068 0.000 1.149 114 V CB 0.253 32.127 31.823 0.085 0.000 0.914 114 V HN 0.582 nan 8.190 nan 0.000 0.487 115 K N 3.051 123.458 120.400 0.011 0.000 2.288 115 K HA 0.555 4.923 4.320 0.080 0.000 0.234 115 K C -0.834 175.686 176.600 -0.133 0.000 1.037 115 K CA -0.918 55.368 56.287 -0.000 0.000 0.914 115 K CB 0.962 33.538 32.500 0.127 0.000 1.197 115 K HN 0.589 nan 8.250 nan 0.000 0.471 116 D N 1.214 121.517 120.400 -0.161 0.000 2.542 116 D HA 0.020 4.708 4.640 0.080 0.000 0.252 116 D C 0.260 176.419 176.300 -0.234 0.000 1.222 116 D CA -0.275 53.651 54.000 -0.124 0.000 0.895 116 D CB 1.406 42.244 40.800 0.064 0.000 1.207 116 D HN 0.582 nan 8.370 nan 0.000 0.558 117 Q N 2.860 122.390 119.800 -0.450 0.000 2.437 117 Q HA 0.128 4.516 4.340 0.080 0.000 0.210 117 Q C 1.095 177.236 176.000 0.234 0.000 0.972 117 Q CA 0.720 56.343 55.803 -0.301 0.000 0.903 117 Q CB 0.006 28.467 28.738 -0.462 0.000 0.967 117 Q HN 0.557 nan 8.270 nan 0.000 0.486 118 G N 2.265 111.201 108.800 0.226 0.000 2.564 118 G HA2 -0.396 3.612 3.960 0.080 0.000 0.273 118 G HA3 -0.396 3.612 3.960 0.080 0.000 0.273 118 G C -0.297 174.788 174.900 0.309 0.000 1.242 118 G CA 0.050 45.311 45.100 0.268 0.000 0.951 118 G HN 0.497 nan 8.290 nan 0.000 0.564 119 N N 0.282 119.113 118.700 0.219 0.000 3.254 119 N HA 0.426 5.214 4.740 0.080 0.000 0.308 119 N C -0.591 175.025 175.510 0.176 0.000 1.281 119 N CA 0.643 53.809 53.050 0.194 0.000 1.212 119 N CB -0.602 37.946 38.487 0.102 0.000 1.478 119 N HN 1.047 nan 8.380 nan 0.000 0.548 120 c N 0.245 118.982 118.600 0.228 0.000 3.046 120 c HA 0.600 5.218 4.570 0.080 0.000 0.388 120 c C 0.829 174.938 174.090 0.033 0.000 1.041 120 c CA -0.820 55.592 56.329 0.138 0.000 1.241 120 c CB 0.598 43.203 42.510 0.159 0.000 1.638 120 c HN 0.528 nan 8.230 nan 0.000 0.539 121 G N 3.438 112.272 108.800 0.057 0.000 3.455 121 G HA2 0.318 4.326 3.960 0.080 0.000 0.250 121 G HA3 0.318 4.326 3.960 0.080 0.000 0.250 121 G C 0.769 175.735 174.900 0.109 0.000 1.071 121 G CA 0.519 45.624 45.100 0.009 0.000 1.812 121 G HN 1.334 nan 8.290 nan 0.000 0.643 122 S N -0.984 114.719 115.700 0.005 0.000 2.574 122 S HA 0.242 4.760 4.470 0.080 0.000 0.242 122 S C 1.975 176.437 174.600 -0.231 0.000 0.982 122 S CA 0.191 58.302 58.200 -0.149 0.000 0.977 122 S CB 0.927 64.094 63.200 -0.056 0.000 0.814 122 S HN 0.330 nan 8.310 nan 0.000 0.464 123 G N 2.814 111.589 108.800 -0.042 0.000 2.469 123 G HA2 -0.237 3.771 3.960 0.080 0.000 0.219 123 G HA3 -0.237 3.771 3.960 0.080 0.000 0.219 123 G C 1.363 176.162 174.900 -0.169 0.000 1.150 123 G CA 0.979 46.030 45.100 -0.081 0.000 0.763 123 G HN 0.808 nan 8.290 nan 0.000 0.561 124 W N 1.199 122.428 121.300 -0.118 0.000 2.331 124 W HA 0.005 4.712 4.660 0.078 0.000 0.291 124 W C 2.091 178.522 176.519 -0.147 0.000 1.214 124 W CA 1.369 58.621 57.345 -0.155 0.000 1.228 124 W CB -1.133 28.236 29.460 -0.152 0.000 1.135 124 W HN 0.328 nan 8.180 nan 0.000 0.537 125 A N 0.511 122.645 122.820 -1.144 0.000 1.930 125 A HA 0.009 4.377 4.320 0.080 0.000 0.215 125 A C 1.832 179.013 177.584 -0.672 0.000 1.176 125 A CA 1.078 52.446 52.037 -1.115 0.000 0.632 125 A CB -1.284 16.798 19.000 -1.531 0.000 0.819 125 A HN 0.201 nan 8.150 nan 0.000 0.445 126 F N 0.011 119.668 119.950 -0.488 0.000 2.186 126 F HA -0.106 4.468 4.527 0.080 0.000 0.299 126 F C 2.918 178.579 175.800 -0.232 0.000 1.090 126 F CA 1.454 59.254 58.000 -0.334 0.000 1.307 126 F CB -0.432 38.370 39.000 -0.330 0.000 1.019 126 F HN 0.251 nan 8.300 nan 0.000 0.489 127 S N -0.530 115.126 115.700 -0.074 0.000 2.368 127 S HA -0.181 4.337 4.470 0.080 0.000 0.225 127 S C 2.148 176.725 174.600 -0.038 0.000 1.030 127 S CA 2.063 60.222 58.200 -0.068 0.000 0.999 127 S CB -0.541 62.598 63.200 -0.102 0.000 0.844 127 S HN 0.376 nan 8.310 nan 0.000 0.459 128 T N 1.547 116.056 114.554 -0.075 0.000 2.674 128 T HA -0.117 4.281 4.350 0.080 0.000 0.265 128 T C 2.187 176.875 174.700 -0.019 0.000 1.039 128 T CA 2.080 64.163 62.100 -0.029 0.000 1.150 128 T CB -1.150 67.668 68.868 -0.084 0.000 0.864 128 T HN 0.823 nan 8.240 nan 0.000 0.427 129 T N 0.237 114.732 114.554 -0.100 0.000 2.833 129 T HA 0.001 4.399 4.350 0.080 0.000 0.269 129 T C 2.253 177.003 174.700 0.082 0.000 1.054 129 T CA 1.355 63.443 62.100 -0.020 0.000 1.135 129 T CB -0.971 67.833 68.868 -0.106 0.000 0.869 129 T HN 0.396 nan 8.240 nan 0.000 0.466 130 G N 0.481 109.305 108.800 0.040 0.000 2.402 130 G HA2 -0.160 3.848 3.960 0.080 0.000 0.216 130 G HA3 -0.160 3.848 3.960 0.080 0.000 0.216 130 G C 1.701 176.654 174.900 0.088 0.000 1.162 130 G CA 1.246 46.388 45.100 0.071 0.000 0.777 130 G HN 0.534 nan 8.290 nan 0.000 0.539 131 T N 0.184 114.785 114.554 0.077 0.000 2.857 131 T HA -0.035 4.363 4.350 0.080 0.000 0.266 131 T C 2.550 177.290 174.700 0.068 0.000 1.048 131 T CA 1.081 63.222 62.100 0.069 0.000 1.139 131 T CB -0.237 68.681 68.868 0.083 0.000 0.874 131 T HN 0.043 nan 8.240 nan 0.000 0.455 132 M N 0.861 120.519 119.600 0.096 0.000 2.117 132 M HA -0.045 4.483 4.480 0.080 0.000 0.262 132 M C 2.138 178.640 176.300 0.338 0.000 1.065 132 M CA 1.615 56.990 55.300 0.125 0.000 1.114 132 M CB -1.092 31.480 32.600 -0.046 0.000 1.361 132 M HN 0.418 nan 8.290 nan 0.000 0.408 133 E N 0.063 120.471 120.200 0.346 0.000 2.058 133 E HA -0.149 4.249 4.350 0.080 0.000 0.194 133 E C 2.117 178.792 176.600 0.124 0.000 0.997 133 E CA 1.312 57.834 56.400 0.203 0.000 0.801 133 E CB -0.400 29.349 29.700 0.082 0.000 0.746 133 E HN 0.635 nan 8.360 nan 0.000 0.450 134 G N 0.780 109.625 108.800 0.075 0.000 2.446 134 G HA2 -0.290 3.718 3.960 0.080 0.000 0.217 134 G HA3 -0.290 3.718 3.960 0.080 0.000 0.217 134 G C 1.510 176.295 174.900 -0.192 0.000 1.168 134 G CA 0.590 45.667 45.100 -0.038 0.000 0.771 134 G HN 0.101 nan 8.290 nan 0.000 0.551 135 Q N -0.549 119.196 119.800 -0.093 0.000 2.046 135 Q HA -0.071 4.317 4.340 0.080 0.000 0.200 135 Q C 2.226 178.182 176.000 -0.074 0.000 0.975 135 Q CA 1.090 56.816 55.803 -0.127 0.000 0.836 135 Q CB -0.654 28.051 28.738 -0.056 0.000 0.896 135 Q HN 0.656 nan 8.270 nan 0.000 0.428 136 Y N 0.976 121.261 120.300 -0.025 0.000 2.145 136 Y HA -0.177 4.421 4.550 0.080 0.000 0.286 136 Y C 2.272 178.130 175.900 -0.070 0.000 1.145 136 Y CA 1.603 59.715 58.100 0.021 0.000 1.148 136 Y CB -0.095 38.487 38.460 0.203 0.000 0.981 136 Y HN 0.026 nan 8.280 nan 0.000 0.507 137 M N -0.207 119.425 119.600 0.053 0.000 2.175 137 M HA -0.213 4.315 4.480 0.080 0.000 0.264 137 M C 2.309 178.467 176.300 -0.237 0.000 1.063 137 M CA 1.862 57.150 55.300 -0.020 0.000 1.119 137 M CB -0.363 32.292 32.600 0.090 0.000 1.377 137 M HN 0.155 nan 8.290 nan 0.000 0.415 138 K N 0.576 120.624 120.400 -0.587 0.000 2.026 138 K HA -0.159 4.209 4.320 0.080 0.000 0.208 138 K C 1.581 177.987 176.600 -0.324 0.000 1.048 138 K CA 1.523 57.363 56.287 -0.746 0.000 0.929 138 K CB 0.057 31.955 32.500 -1.004 0.000 0.713 138 K HN 0.240 nan 8.250 nan 0.000 0.439 139 N N 0.588 119.113 118.700 -0.291 0.000 2.270 139 N HA -0.088 4.700 4.740 0.080 0.000 0.181 139 N C 1.020 176.392 175.510 -0.229 0.000 1.016 139 N CA 0.955 53.872 53.050 -0.223 0.000 0.870 139 N CB 0.172 38.527 38.487 -0.220 0.000 0.979 139 N HN 0.268 nan 8.380 nan 0.000 0.431 140 E N 0.200 120.212 120.200 -0.314 0.000 2.489 140 E HA 0.167 4.565 4.350 0.080 0.000 0.204 140 E C -0.232 176.286 176.600 -0.137 0.000 1.006 140 E CA -0.119 56.105 56.400 -0.294 0.000 0.936 140 E CB 0.586 29.933 29.700 -0.590 0.000 1.002 140 E HN 0.207 nan 8.360 nan 0.000 0.488 141 R N 0.537 120.988 120.500 -0.081 0.000 3.336 141 R HA -0.137 4.250 4.340 0.080 0.000 0.260 141 R C -0.044 176.275 176.300 0.032 0.000 1.032 141 R CA 1.066 57.173 56.100 0.012 0.000 0.693 141 R CB -2.261 28.049 30.300 0.018 0.000 1.134 141 R HN 0.059 nan 8.270 nan 0.000 0.433 142 T N -1.637 112.944 114.554 0.046 0.000 2.821 142 T HA 0.427 4.825 4.350 0.080 0.000 0.306 142 T C -0.701 174.060 174.700 0.102 0.000 1.313 142 T CA -0.407 61.737 62.100 0.074 0.000 1.012 142 T CB 1.826 70.743 68.868 0.082 0.000 1.298 142 T HN 0.101 nan 8.240 nan 0.000 0.502 143 S N 1.570 117.316 115.700 0.076 0.000 2.565 143 S HA 0.726 5.244 4.470 0.080 0.000 0.274 143 S C -0.572 174.024 174.600 -0.007 0.000 1.309 143 S CA -0.400 57.827 58.200 0.044 0.000 1.043 143 S CB 0.532 63.746 63.200 0.024 0.000 0.939 143 S HN 0.572 nan 8.310 nan 0.000 0.504 144 I N 1.465 121.972 120.570 -0.103 0.000 2.918 144 I HA 0.523 4.741 4.170 0.080 0.000 0.301 144 I C -1.041 174.841 176.117 -0.391 0.000 1.312 144 I CA 0.072 61.171 61.300 -0.335 0.000 1.007 144 I CB 2.399 40.000 38.000 -0.665 0.000 1.281 144 I HN 0.564 nan 8.210 nan 0.000 0.440 145 S N 4.599 120.035 115.700 -0.439 0.000 2.614 145 S HA 0.717 5.235 4.470 0.080 0.000 0.288 145 S C -1.342 173.067 174.600 -0.320 0.000 1.137 145 S CA -0.348 57.665 58.200 -0.312 0.000 0.992 145 S CB 0.394 63.518 63.200 -0.127 0.000 1.026 145 S HN 0.287 nan 8.310 nan 0.000 0.486 146 F N 2.025 121.905 119.950 -0.117 0.000 2.408 146 F HA 0.533 5.108 4.527 0.079 0.000 0.325 146 F C 1.124 176.815 175.800 -0.181 0.000 1.082 146 F CA -0.833 57.078 58.000 -0.149 0.000 1.032 146 F CB 1.457 40.359 39.000 -0.163 0.000 1.259 146 F HN 0.492 nan 8.300 nan 0.000 0.503 147 S N 0.831 116.567 115.700 0.060 0.000 2.422 147 S HA 0.156 4.674 4.470 0.080 0.000 0.283 147 S C 0.794 175.221 174.600 -0.288 0.000 1.163 147 S CA -0.484 57.646 58.200 -0.116 0.000 1.054 147 S CB 0.121 63.241 63.200 -0.133 0.000 0.967 147 S HN 0.582 nan 8.310 nan 0.000 0.499 148 E N 3.273 123.219 120.200 -0.423 0.000 2.106 148 E HA -0.130 4.268 4.350 0.080 0.000 0.192 148 E C 1.886 178.238 176.600 -0.414 0.000 0.984 148 E CA 0.930 56.963 56.400 -0.611 0.000 0.806 148 E CB -0.115 28.865 29.700 -1.201 0.000 0.750 148 E HN 0.696 nan 8.360 nan 0.000 0.458 149 Q N 0.790 120.447 119.800 -0.239 0.000 2.135 149 Q HA -0.223 4.165 4.340 0.080 0.000 0.204 149 Q C 2.099 177.754 176.000 -0.576 0.000 0.981 149 Q CA 1.797 57.455 55.803 -0.241 0.000 0.856 149 Q CB -0.131 28.565 28.738 -0.070 0.000 0.902 149 Q HN 0.402 nan 8.270 nan 0.000 0.425 150 Q N -0.568 118.663 119.800 -0.947 0.000 2.096 150 Q HA -0.185 4.203 4.340 0.080 0.000 0.204 150 Q C 1.896 177.653 176.000 -0.405 0.000 0.982 150 Q CA 1.589 56.868 55.803 -0.872 0.000 0.850 150 Q CB -0.129 28.258 28.738 -0.585 0.000 0.901 150 Q HN 0.501 nan 8.270 nan 0.000 0.422 151 L N -0.306 120.708 121.223 -0.349 0.000 2.027 151 L HA -0.165 4.223 4.340 0.080 0.000 0.206 151 L C 2.468 179.282 176.870 -0.095 0.000 1.074 151 L CA 0.744 55.434 54.840 -0.250 0.000 0.745 151 L CB -0.523 41.380 42.059 -0.260 0.000 0.898 151 L HN 0.119 nan 8.230 nan 0.000 0.433 152 V N 0.012 119.833 119.914 -0.155 0.000 2.287 152 V HA -0.300 3.868 4.120 0.080 0.000 0.248 152 V C 1.969 178.080 176.094 0.028 0.000 1.053 152 V CA 2.043 64.360 62.300 0.028 0.000 1.027 152 V CB -0.476 31.327 31.823 -0.033 0.000 0.646 152 V HN 0.443 nan 8.190 nan 0.000 0.447 153 D N -1.466 118.903 120.400 -0.052 0.000 2.249 153 D HA -0.024 4.664 4.640 0.080 0.000 0.205 153 D C 1.727 178.008 176.300 -0.032 0.000 0.962 153 D CA 1.068 55.069 54.000 0.000 0.000 0.860 153 D CB 0.014 40.866 40.800 0.087 0.000 0.955 153 D HN 0.487 nan 8.370 nan 0.000 0.505 154 c N -0.095 118.417 118.600 -0.147 0.000 3.392 154 c HA 0.162 4.780 4.570 0.080 0.000 0.301 154 c C 1.911 175.769 174.090 -0.385 0.000 1.354 154 c CA -0.068 56.117 56.329 -0.238 0.000 1.732 154 c CB -0.369 41.959 42.510 -0.304 0.000 2.269 154 c HN 0.260 nan 8.230 nan 0.000 0.673 155 S N 0.130 115.615 115.700 -0.359 0.000 2.582 155 S HA 0.154 4.672 4.470 0.080 0.000 0.234 155 S C 1.317 175.955 174.600 0.062 0.000 0.961 155 S CA -0.248 57.798 58.200 -0.256 0.000 0.953 155 S CB -0.478 62.468 63.200 -0.424 0.000 0.800 155 S HN 0.542 nan 8.310 nan 0.000 0.471 156 R N 1.871 122.384 120.500 0.021 0.000 2.091 156 R HA -0.026 4.362 4.340 0.080 0.000 0.238 156 R C -0.948 175.341 176.300 -0.019 0.000 1.136 156 R CA 1.727 57.820 56.100 -0.011 0.000 0.959 156 R CB -1.663 28.619 30.300 -0.030 0.000 0.856 156 R HN 0.416 nan 8.270 nan 0.000 0.437 157 P HA -0.170 nan 4.420 nan 0.000 0.225 157 P C 0.203 177.255 177.300 -0.413 0.000 1.148 157 P CA 1.016 63.924 63.100 -0.320 0.000 0.779 157 P CB -0.010 31.324 31.700 -0.610 0.000 0.780 158 W N -1.183 120.079 121.300 -0.063 0.000 3.330 158 W HA 0.379 5.087 4.660 0.079 0.000 0.348 158 W C 0.874 177.332 176.519 -0.102 0.000 1.205 158 W CA 0.468 57.787 57.345 -0.043 0.000 1.841 158 W CB -0.089 29.371 29.460 -0.000 0.000 1.084 158 W HN 0.128 nan 8.180 nan 0.000 0.665 159 G N 1.121 109.920 108.800 -0.002 0.000 2.159 159 G HA2 -0.260 3.748 3.960 0.080 0.000 0.227 159 G HA3 -0.260 3.748 3.960 0.080 0.000 0.227 159 G C 0.131 174.928 174.900 -0.172 0.000 0.986 159 G CA -0.383 44.669 45.100 -0.080 0.000 0.651 159 G HN 0.118 nan 8.290 nan 0.000 0.523 160 N N 0.076 118.646 118.700 -0.217 0.000 2.463 160 N HA 0.494 5.282 4.740 0.080 0.000 0.270 160 N C 0.335 175.684 175.510 -0.269 0.000 1.205 160 N CA -0.386 52.409 53.050 -0.425 0.000 0.974 160 N CB 0.949 39.020 38.487 -0.693 0.000 1.197 160 N HN 0.162 nan 8.380 nan 0.000 0.504 161 N N -0.522 118.006 118.700 -0.287 0.000 2.451 161 N HA 0.205 4.993 4.740 0.080 0.000 0.271 161 N C 0.627 176.150 175.510 0.021 0.000 1.410 161 N CA 0.174 53.158 53.050 -0.111 0.000 0.884 161 N CB -0.019 38.397 38.487 -0.118 0.000 1.332 161 N HN 0.764 nan 8.380 nan 0.000 0.498 162 G N 0.690 109.580 108.800 0.149 0.000 2.651 162 G HA2 -0.401 3.607 3.960 0.080 0.000 0.315 162 G HA3 -0.401 3.607 3.960 0.080 0.000 0.315 162 G C 1.093 176.202 174.900 0.349 0.000 1.258 162 G CA 0.497 45.770 45.100 0.288 0.000 1.002 162 G HN 0.412 nan 8.290 nan 0.000 0.551 163 c N 1.890 120.606 118.600 0.194 0.000 2.511 163 c HA 0.401 5.019 4.570 0.080 0.000 0.277 163 c C 2.644 176.818 174.090 0.141 0.000 1.451 163 c CA 0.977 57.408 56.329 0.169 0.000 1.735 163 c CB -1.238 41.333 42.510 0.101 0.000 1.704 163 c HN 1.069 nan 8.230 nan 0.000 0.571 164 G N -0.390 108.479 108.800 0.114 0.000 3.042 164 G HA2 0.482 4.490 3.960 0.080 0.000 0.212 164 G HA3 0.482 4.490 3.960 0.080 0.000 0.212 164 G C 0.638 175.558 174.900 0.032 0.000 1.166 164 G CA 0.818 45.949 45.100 0.053 0.000 0.767 164 G HN 0.839 nan 8.290 nan 0.000 0.546 165 G N -2.211 106.647 108.800 0.097 0.000 2.423 165 G HA2 0.516 4.524 3.960 0.080 0.000 0.684 165 G HA3 0.516 4.524 3.960 0.080 0.000 0.684 165 G C -0.158 174.399 174.900 -0.571 0.000 1.309 165 G CA -0.307 44.769 45.100 -0.040 0.000 0.950 165 G HN 1.561 nan 8.290 nan 0.000 0.587 166 G N -1.569 106.623 108.800 -1.012 0.000 2.340 166 G HA2 0.684 4.692 3.960 0.080 0.000 0.299 166 G HA3 0.684 4.692 3.960 0.080 0.000 0.299 166 G C -1.696 172.691 174.900 -0.855 0.000 1.291 166 G CA -0.331 43.869 45.100 -1.500 0.000 0.841 166 G HN 1.333 nan 8.290 nan 0.000 0.500 167 L N 0.234 121.045 121.223 -0.687 0.000 2.401 167 L HA 0.378 4.766 4.340 0.080 0.000 0.266 167 L C 1.015 177.729 176.870 -0.260 0.000 0.991 167 L CA -1.001 53.644 54.840 -0.325 0.000 0.818 167 L CB 2.273 44.165 42.059 -0.279 0.000 1.321 167 L HN 0.593 nan 8.230 nan 0.000 0.413 168 M N 0.189 119.642 119.600 -0.244 0.000 2.159 168 M HA -0.103 4.425 4.480 0.080 0.000 0.263 168 M C 1.675 177.359 176.300 -1.027 0.000 1.063 168 M CA 1.815 56.818 55.300 -0.495 0.000 1.110 168 M CB -0.398 31.945 32.600 -0.427 0.000 1.374 168 M HN 0.555 nan 8.290 nan 0.000 0.411 169 E N -0.163 119.591 120.200 -0.744 0.000 2.204 169 E HA -0.141 4.257 4.350 0.080 0.000 0.194 169 E C 1.675 178.042 176.600 -0.388 0.000 0.989 169 E CA 0.726 56.695 56.400 -0.719 0.000 0.824 169 E CB -0.210 29.320 29.700 -0.282 0.000 0.756 169 E HN 0.495 nan 8.360 nan 0.000 0.477 170 N N 0.969 119.509 118.700 -0.266 0.000 2.142 170 N HA -0.105 4.683 4.740 0.080 0.000 0.186 170 N C 1.710 177.156 175.510 -0.107 0.000 1.023 170 N CA 1.266 54.255 53.050 -0.101 0.000 0.852 170 N CB -0.386 38.024 38.487 -0.128 0.000 0.998 170 N HN 0.130 nan 8.380 nan 0.000 0.424 171 A N 0.475 123.170 122.820 -0.208 0.000 1.933 171 A HA -0.158 4.210 4.320 0.080 0.000 0.218 171 A C 1.718 179.258 177.584 -0.073 0.000 1.175 171 A CA 1.083 53.052 52.037 -0.113 0.000 0.628 171 A CB -0.854 18.123 19.000 -0.039 0.000 0.814 171 A HN 0.258 nan 8.150 nan 0.000 0.444 172 Y N 0.248 120.447 120.300 -0.169 0.000 2.181 172 Y HA -0.195 4.403 4.550 0.081 0.000 0.288 172 Y C 2.708 178.545 175.900 -0.105 0.000 1.146 172 Y CA 1.082 59.062 58.100 -0.199 0.000 1.164 172 Y CB -0.845 37.362 38.460 -0.423 0.000 0.982 172 Y HN 0.336 nan 8.280 nan 0.000 0.515 173 Q N -0.934 118.923 119.800 0.096 0.000 2.084 173 Q HA -0.233 4.155 4.340 0.080 0.000 0.202 173 Q C 2.248 178.166 176.000 -0.137 0.000 0.978 173 Q CA 1.653 57.532 55.803 0.127 0.000 0.844 173 Q CB -1.133 27.790 28.738 0.308 0.000 0.898 173 Q HN 0.667 nan 8.270 nan 0.000 0.426 174 Y N 1.335 121.215 120.300 -0.701 0.000 2.114 174 Y HA -0.194 4.404 4.550 0.081 0.000 0.282 174 Y C 1.882 177.473 175.900 -0.514 0.000 1.165 174 Y CA 1.415 58.782 58.100 -1.221 0.000 1.148 174 Y CB -0.392 37.354 38.460 -1.190 0.000 0.972 174 Y HN 0.025 nan 8.280 nan 0.000 0.504 175 L N 0.239 121.208 121.223 -0.422 0.000 2.610 175 L HA -0.080 4.308 4.340 0.080 0.000 0.232 175 L C 2.047 178.766 176.870 -0.253 0.000 1.149 175 L CA 0.672 55.274 54.840 -0.397 0.000 0.872 175 L CB -0.376 41.556 42.059 -0.213 0.000 0.992 175 L HN 0.171 nan 8.230 nan 0.000 0.447 176 K N -0.074 120.223 120.400 -0.173 0.000 2.217 176 K HA -0.188 4.180 4.320 0.080 0.000 0.202 176 K C 1.966 178.476 176.600 -0.150 0.000 1.051 176 K CA 1.045 57.274 56.287 -0.096 0.000 0.952 176 K CB 0.139 32.637 32.500 -0.004 0.000 0.736 176 K HN 0.275 nan 8.250 nan 0.000 0.453 177 Q N -0.806 118.813 119.800 -0.302 0.000 2.423 177 Q HA 0.121 4.509 4.340 0.080 0.000 0.231 177 Q C -0.567 174.968 176.000 -0.775 0.000 0.894 177 Q CA 0.134 55.642 55.803 -0.491 0.000 0.938 177 Q CB 0.608 28.991 28.738 -0.592 0.000 1.079 177 Q HN -0.012 nan 8.270 nan 0.000 0.552 178 F N -0.080 119.525 119.950 -0.575 0.000 2.495 178 F HA 0.611 5.186 4.527 0.081 0.000 0.327 178 F C 0.608 175.865 175.800 -0.905 0.000 1.103 178 F CA -0.989 56.518 58.000 -0.823 0.000 0.949 178 F CB 1.662 39.810 39.000 -1.420 0.000 1.142 178 F HN -0.041 nan 8.300 nan 0.000 0.457 179 G N 2.488 110.659 108.800 -1.049 0.000 2.390 179 G HA2 0.428 4.436 3.960 0.080 0.000 0.270 179 G HA3 0.428 4.436 3.960 0.080 0.000 0.270 179 G C -1.189 173.442 174.900 -0.448 0.000 1.211 179 G CA -0.452 43.931 45.100 -1.195 0.000 0.842 179 G HN 0.528 nan 8.290 nan 0.000 0.519 180 L N 1.817 122.808 121.223 -0.387 0.000 2.313 180 L HA 0.300 4.688 4.340 0.080 0.000 0.282 180 L C 0.663 177.464 176.870 -0.114 0.000 1.092 180 L CA -0.243 54.415 54.840 -0.302 0.000 0.831 180 L CB 0.302 41.981 42.059 -0.632 0.000 1.159 180 L HN 0.604 nan 8.230 nan 0.000 0.442 181 E N 1.884 122.099 120.200 0.025 0.000 2.345 181 E HA 0.297 4.694 4.350 0.080 0.000 0.259 181 E C -0.025 176.695 176.600 0.200 0.000 1.117 181 E CA -0.341 56.131 56.400 0.120 0.000 0.913 181 E CB 0.608 30.409 29.700 0.167 0.000 1.057 181 E HN 0.723 nan 8.360 nan 0.000 0.432 182 T N -1.079 113.564 114.554 0.148 0.000 2.828 182 T HA 0.059 4.456 4.350 0.080 0.000 0.290 182 T C 1.065 175.811 174.700 0.076 0.000 1.019 182 T CA -0.756 61.392 62.100 0.080 0.000 1.031 182 T CB 0.919 69.779 68.868 -0.014 0.000 1.001 182 T HN 0.330 nan 8.240 nan 0.000 0.531 183 E N 0.654 120.873 120.200 0.030 0.000 2.118 183 E HA -0.157 4.241 4.350 0.080 0.000 0.195 183 E C 2.257 178.897 176.600 0.067 0.000 0.992 183 E CA 1.501 57.928 56.400 0.046 0.000 0.804 183 E CB -0.589 29.122 29.700 0.019 0.000 0.741 183 E HN 0.754 nan 8.360 nan 0.000 0.458 184 S N 0.376 116.100 115.700 0.041 0.000 2.382 184 S HA -0.116 4.402 4.470 0.080 0.000 0.228 184 S C 2.141 176.773 174.600 0.053 0.000 1.027 184 S CA 1.497 59.721 58.200 0.041 0.000 0.991 184 S CB -0.004 63.208 63.200 0.020 0.000 0.823 184 S HN 0.111 nan 8.310 nan 0.000 0.469 185 S N -0.724 115.017 115.700 0.068 0.000 2.428 185 S HA 0.108 4.626 4.470 0.080 0.000 0.230 185 S C 0.032 174.702 174.600 0.117 0.000 1.014 185 S CA 0.500 58.743 58.200 0.071 0.000 0.957 185 S CB -0.121 63.124 63.200 0.076 0.000 0.784 185 S HN 0.668 nan 8.310 nan 0.000 0.499 186 Y N 1.817 122.126 120.300 0.015 0.000 2.520 186 Y HA 0.362 4.959 4.550 0.079 0.000 0.339 186 Y C -3.072 172.847 175.900 0.030 0.000 1.113 186 Y CA -3.422 54.690 58.100 0.019 0.000 1.255 186 Y CB 0.527 39.001 38.460 0.023 0.000 1.099 186 Y HN 0.029 nan 8.280 nan 0.000 0.628 187 P HA 0.097 nan 4.420 nan 0.000 0.274 187 P C -0.935 176.494 177.300 0.216 0.000 1.256 187 P CA -0.060 63.154 63.100 0.190 0.000 0.795 187 P CB 1.198 32.974 31.700 0.126 0.000 1.038 188 Y N 0.498 120.830 120.300 0.054 0.000 2.304 188 Y HA 0.286 4.884 4.550 0.080 0.000 0.328 188 Y C 1.404 177.342 175.900 0.063 0.000 1.123 188 Y CA 0.635 58.759 58.100 0.039 0.000 1.218 188 Y CB 0.804 39.296 38.460 0.053 0.000 1.207 188 Y HN 0.435 nan 8.280 nan 0.000 0.495 189 T N 1.321 115.563 114.554 -0.520 0.000 2.958 189 T HA 0.381 4.779 4.350 0.080 0.000 0.256 189 T C 1.039 175.412 174.700 -0.546 0.000 0.983 189 T CA 0.332 62.200 62.100 -0.387 0.000 0.924 189 T CB -0.130 68.628 68.868 -0.183 0.000 1.136 189 T HN 1.413 nan 8.240 nan 0.000 0.506 190 A N 0.014 122.193 122.820 -1.067 0.000 2.899 190 A HA -0.043 4.325 4.320 0.080 0.000 0.257 190 A C 0.248 177.706 177.584 -0.210 0.000 1.335 190 A CA 0.845 52.545 52.037 -0.562 0.000 0.924 190 A CB -2.439 16.443 19.000 -0.197 0.000 1.105 190 A HN 0.926 nan 8.150 nan 0.000 0.765 191 V N 0.428 120.222 119.914 -0.201 0.000 2.577 191 V HA 0.432 4.600 4.120 0.080 0.000 0.303 191 V C 0.230 176.291 176.094 -0.056 0.000 1.042 191 V CA -0.225 62.025 62.300 -0.083 0.000 0.872 191 V CB 1.801 33.585 31.823 -0.065 0.000 0.998 191 V HN 0.534 nan 8.190 nan 0.000 0.423 192 E N 2.639 122.830 120.200 -0.014 0.000 2.384 192 E HA 0.507 4.905 4.350 0.080 0.000 0.266 192 E C 0.200 176.806 176.600 0.010 0.000 1.012 192 E CA 0.276 56.681 56.400 0.008 0.000 0.901 192 E CB 1.113 30.830 29.700 0.028 0.000 0.967 192 E HN 0.888 nan 8.360 nan 0.000 0.435 193 G N 2.555 111.371 108.800 0.026 0.000 2.949 193 G HA2 0.198 4.205 3.960 0.080 0.000 0.285 193 G HA3 0.198 4.205 3.960 0.080 0.000 0.285 193 G C -1.138 173.789 174.900 0.045 0.000 1.395 193 G CA -0.727 44.391 45.100 0.030 0.000 0.901 193 G HN 0.534 nan 8.290 nan 0.000 0.519 194 Q N -0.533 119.289 119.800 0.037 0.000 2.361 194 Q HA 0.234 4.622 4.340 0.080 0.000 0.276 194 Q C 0.351 176.396 176.000 0.075 0.000 1.022 194 Q CA -0.218 55.610 55.803 0.040 0.000 0.898 194 Q CB 0.633 29.384 28.738 0.022 0.000 1.246 194 Q HN 0.615 nan 8.270 nan 0.000 0.410 195 c N 5.326 123.975 118.600 0.082 0.000 2.633 195 c HA 0.215 4.832 4.570 0.080 0.000 0.415 195 c C 0.571 174.737 174.090 0.126 0.000 1.393 195 c CA -0.083 56.330 56.329 0.139 0.000 1.700 195 c CB -0.764 41.800 42.510 0.089 0.000 2.541 195 c HN 0.922 nan 8.230 nan 0.000 0.603 196 R N 3.656 124.245 120.500 0.148 0.000 2.633 196 R HA 0.082 4.469 4.340 0.080 0.000 0.348 196 R C -0.464 175.837 176.300 0.002 0.000 1.100 196 R CA -0.418 55.633 56.100 -0.082 0.000 1.068 196 R CB 0.038 30.059 30.300 -0.464 0.000 1.351 196 R HN 0.838 nan 8.270 nan 0.000 0.575 197 Y N 2.121 122.490 120.300 0.115 0.000 2.810 197 Y HA -0.088 4.510 4.550 0.079 0.000 0.332 197 Y C -0.130 175.807 175.900 0.062 0.000 1.243 197 Y CA 0.167 58.346 58.100 0.132 0.000 1.537 197 Y CB 0.214 38.721 38.460 0.077 0.000 1.265 197 Y HN 0.011 nan 8.280 nan 0.000 0.572 198 N N 5.990 124.356 118.700 -0.557 0.000 2.531 198 N HA 0.112 4.900 4.740 0.080 0.000 0.268 198 N C 0.427 175.507 175.510 -0.718 0.000 1.023 198 N CA -0.502 52.249 53.050 -0.498 0.000 0.896 198 N CB 1.232 39.583 38.487 -0.227 0.000 1.233 198 N HN 0.880 nan 8.380 nan 0.000 0.512 199 K N 2.024 122.019 120.400 -0.675 0.000 2.160 199 K HA -0.126 4.242 4.320 0.080 0.000 0.206 199 K C 0.823 177.438 176.600 0.025 0.000 1.047 199 K CA 1.424 57.555 56.287 -0.260 0.000 0.930 199 K CB 0.334 32.917 32.500 0.139 0.000 0.720 199 K HN 0.495 nan 8.250 nan 0.000 0.450 200 Q N 0.093 119.875 119.800 -0.030 0.000 2.364 200 Q HA -0.058 4.330 4.340 0.080 0.000 0.207 200 Q C 1.599 177.622 176.000 0.039 0.000 0.970 200 Q CA 0.902 56.722 55.803 0.028 0.000 0.888 200 Q CB 0.199 28.937 28.738 -0.000 0.000 0.951 200 Q HN 0.423 nan 8.270 nan 0.000 0.469 201 L N -0.520 120.695 121.223 -0.013 0.000 2.693 201 L HA 0.267 4.655 4.340 0.080 0.000 0.235 201 L C 1.000 177.895 176.870 0.041 0.000 1.127 201 L CA -0.391 54.457 54.840 0.013 0.000 0.914 201 L CB 0.221 42.273 42.059 -0.013 0.000 1.193 201 L HN -0.013 nan 8.230 nan 0.000 0.502 202 G N -0.185 108.639 108.800 0.041 0.000 2.398 202 G HA2 0.319 4.327 3.960 0.080 0.000 0.246 202 G HA3 0.319 4.327 3.960 0.080 0.000 0.246 202 G C 0.610 175.627 174.900 0.194 0.000 1.289 202 G CA -0.249 44.847 45.100 -0.008 0.000 0.869 202 G HN -0.072 nan 8.290 nan 0.000 0.543 203 V N 1.825 121.810 119.914 0.119 0.000 3.219 203 V HA 0.476 4.644 4.120 0.080 0.000 0.240 203 V C 1.274 177.517 176.094 0.248 0.000 1.222 203 V CA 1.363 63.781 62.300 0.197 0.000 1.181 203 V CB -0.063 31.831 31.823 0.119 0.000 0.941 203 V HN 0.990 nan 8.190 nan 0.000 0.471 204 A N 1.056 123.927 122.820 0.086 0.000 2.475 204 A HA 0.802 5.170 4.320 0.080 0.000 0.301 204 A C -0.777 176.776 177.584 -0.052 0.000 1.059 204 A CA -0.613 51.471 52.037 0.078 0.000 0.710 204 A CB 1.692 20.668 19.000 -0.040 0.000 1.288 204 A HN 0.357 nan 8.150 nan 0.000 0.408 205 K N 0.251 120.676 120.400 0.041 0.000 2.444 205 K HA 0.825 5.193 4.320 0.080 0.000 0.252 205 K C -1.428 175.147 176.600 -0.042 0.000 0.993 205 K CA -0.840 55.434 56.287 -0.023 0.000 0.847 205 K CB 1.970 34.543 32.500 0.122 0.000 1.340 205 K HN 0.288 nan 8.250 nan 0.000 0.446 206 V N 1.643 121.515 119.914 -0.070 0.000 2.427 206 V HA 0.186 4.354 4.120 0.080 0.000 0.286 206 V C 0.901 176.974 176.094 -0.034 0.000 1.034 206 V CA -0.224 62.036 62.300 -0.067 0.000 0.893 206 V CB 1.282 33.062 31.823 -0.071 0.000 0.982 206 V HN 1.111 nan 8.190 nan 0.000 0.452 207 T N 0.088 114.615 114.554 -0.044 0.000 3.001 207 T HA 0.528 4.926 4.350 0.080 0.000 0.251 207 T C 0.597 175.262 174.700 -0.058 0.000 1.040 207 T CA 0.420 62.495 62.100 -0.043 0.000 0.985 207 T CB 0.484 69.322 68.868 -0.050 0.000 1.011 207 T HN 1.214 nan 8.240 nan 0.000 0.509 208 G N 0.997 109.759 108.800 -0.062 0.000 2.316 208 G HA2 0.472 4.479 3.960 0.080 0.000 0.296 208 G HA3 0.472 4.479 3.960 0.080 0.000 0.296 208 G C -1.942 172.907 174.900 -0.086 0.000 1.399 208 G CA -0.842 44.189 45.100 -0.115 0.000 0.833 208 G HN 0.620 nan 8.290 nan 0.000 0.565 209 F N -1.710 118.071 119.950 -0.282 0.000 2.654 209 F HA 0.801 5.376 4.527 0.081 0.000 0.308 209 F C -1.619 174.031 175.800 -0.249 0.000 1.108 209 F CA -1.856 55.949 58.000 -0.325 0.000 0.957 209 F CB 1.071 39.877 39.000 -0.324 0.000 1.309 209 F HN 0.507 nan 8.300 nan 0.000 0.446 210 Y N 0.703 121.094 120.300 0.151 0.000 2.335 210 Y HA 0.634 5.232 4.550 0.080 0.000 0.323 210 Y C 0.651 176.677 175.900 0.211 0.000 1.224 210 Y CA -0.544 57.637 58.100 0.135 0.000 1.241 210 Y CB 1.863 40.413 38.460 0.150 0.000 1.235 210 Y HN 0.800 nan 8.280 nan 0.000 0.492 211 T N -1.301 113.435 114.554 0.302 0.000 2.893 211 T HA 0.763 5.161 4.350 0.080 0.000 0.291 211 T C -1.377 173.400 174.700 0.129 0.000 1.028 211 T CA -0.885 61.303 62.100 0.147 0.000 0.995 211 T CB 1.439 70.186 68.868 -0.202 0.000 1.051 211 T HN 0.309 nan 8.240 nan 0.000 0.470 212 V N 2.828 122.845 119.914 0.172 0.000 2.398 212 V HA 0.376 4.544 4.120 0.080 0.000 0.282 212 V C -0.040 176.243 176.094 0.314 0.000 1.014 212 V CA -0.610 61.798 62.300 0.180 0.000 0.838 212 V CB 0.700 32.608 31.823 0.143 0.000 1.018 212 V HN 1.121 nan 8.190 nan 0.000 0.432 213 H N 1.654 120.771 119.070 0.078 0.000 2.784 213 H HA 0.052 4.656 4.556 0.080 0.000 0.273 213 H C 1.786 177.141 175.328 0.045 0.000 1.112 213 H CA 0.580 56.660 56.048 0.054 0.000 1.162 213 H CB 0.962 30.757 29.762 0.055 0.000 1.586 213 H HN 0.710 nan 8.280 nan 0.000 0.548 214 S N -0.635 115.167 115.700 0.169 0.000 2.501 214 S HA 0.108 4.626 4.470 0.080 0.000 0.220 214 S C 1.902 176.554 174.600 0.087 0.000 0.997 214 S CA 0.575 58.843 58.200 0.112 0.000 0.919 214 S CB 0.392 63.649 63.200 0.096 0.000 0.778 214 S HN 0.542 nan 8.310 nan 0.000 0.523 215 G N 0.814 109.665 108.800 0.085 0.000 2.175 215 G HA2 -0.253 3.755 3.960 0.080 0.000 0.244 215 G HA3 -0.253 3.755 3.960 0.080 0.000 0.244 215 G C 0.129 175.082 174.900 0.087 0.000 0.982 215 G CA 0.175 45.319 45.100 0.073 0.000 0.641 215 G HN 0.903 nan 8.290 nan 0.000 0.527 216 S N 0.331 116.088 115.700 0.095 0.000 2.405 216 S HA 0.441 4.959 4.470 0.080 0.000 0.291 216 S C 1.384 176.067 174.600 0.138 0.000 1.137 216 S CA 0.385 58.648 58.200 0.105 0.000 1.061 216 S CB 0.627 63.884 63.200 0.095 0.000 1.001 216 S HN 0.411 nan 8.310 nan 0.000 0.507 217 E N 3.232 123.537 120.200 0.175 0.000 2.274 217 E HA -0.083 4.315 4.350 0.080 0.000 0.194 217 E C 1.690 178.440 176.600 0.248 0.000 0.996 217 E CA 0.707 57.288 56.400 0.301 0.000 0.840 217 E CB 0.079 30.006 29.700 0.378 0.000 0.772 217 E HN 0.609 nan 8.360 nan 0.000 0.491 218 V N 1.453 121.445 119.914 0.130 0.000 2.358 218 V HA -0.243 3.925 4.120 0.080 0.000 0.246 218 V C 1.974 178.134 176.094 0.110 0.000 1.047 218 V CA 1.804 64.149 62.300 0.076 0.000 1.035 218 V CB -0.364 31.486 31.823 0.045 0.000 0.658 218 V HN 0.225 nan 8.190 nan 0.000 0.452 219 E N -0.149 120.130 120.200 0.132 0.000 2.077 219 E HA -0.244 4.154 4.350 0.080 0.000 0.193 219 E C 2.121 178.829 176.600 0.182 0.000 0.989 219 E CA 1.312 57.812 56.400 0.167 0.000 0.800 219 E CB -0.235 29.558 29.700 0.155 0.000 0.746 219 E HN 0.389 nan 8.360 nan 0.000 0.452 220 L N 1.835 123.160 121.223 0.169 0.000 2.046 220 L HA -0.190 4.198 4.340 0.080 0.000 0.208 220 L C 2.213 179.237 176.870 0.257 0.000 1.077 220 L CA 1.856 56.780 54.840 0.141 0.000 0.747 220 L CB -0.346 41.718 42.059 0.008 0.000 0.896 220 L HN -0.070 nan 8.230 nan 0.000 0.432 221 K N -0.753 119.845 120.400 0.329 0.000 2.063 221 K HA -0.217 4.151 4.320 0.080 0.000 0.208 221 K C 1.887 178.541 176.600 0.090 0.000 1.048 221 K CA 1.669 57.995 56.287 0.065 0.000 0.928 221 K CB -0.138 32.162 32.500 -0.335 0.000 0.713 221 K HN 0.390 nan 8.250 nan 0.000 0.442 222 N N 1.357 120.130 118.700 0.123 0.000 2.069 222 N HA -0.200 4.588 4.740 0.080 0.000 0.191 222 N C 1.770 177.366 175.510 0.143 0.000 1.031 222 N CA 1.172 54.340 53.050 0.197 0.000 0.852 222 N CB -0.482 38.172 38.487 0.278 0.000 1.018 222 N HN 0.185 nan 8.380 nan 0.000 0.423 223 L N 0.934 122.113 121.223 -0.074 0.000 1.994 223 L HA -0.079 4.309 4.340 0.080 0.000 0.208 223 L C 2.062 178.858 176.870 -0.123 0.000 1.071 223 L CA 1.382 55.880 54.840 -0.569 0.000 0.745 223 L CB -0.725 41.013 42.059 -0.536 0.000 0.892 223 L HN -0.079 nan 8.230 nan 0.000 0.431 224 V N 0.222 120.228 119.914 0.153 0.000 2.295 224 V HA -0.209 3.959 4.120 0.080 0.000 0.246 224 V C 2.603 179.067 176.094 0.617 0.000 1.049 224 V CA 1.870 64.416 62.300 0.409 0.000 1.024 224 V CB -1.655 30.518 31.823 0.582 0.000 0.648 224 V HN 0.643 nan 8.190 nan 0.000 0.447 225 G N -0.918 108.225 108.800 0.572 0.000 2.443 225 G HA2 -0.092 3.916 3.960 0.080 0.000 0.219 225 G HA3 -0.092 3.916 3.960 0.080 0.000 0.219 225 G C 1.625 176.809 174.900 0.473 0.000 1.131 225 G CA 1.023 46.439 45.100 0.526 0.000 0.775 225 G HN 0.614 nan 8.290 nan 0.000 0.547 226 A N -0.017 123.009 122.820 0.343 0.000 1.943 226 A HA 0.237 4.605 4.320 0.080 0.000 0.213 226 A C 2.176 179.893 177.584 0.222 0.000 1.181 226 A CA 1.298 53.501 52.037 0.277 0.000 0.653 226 A CB 0.093 19.231 19.000 0.230 0.000 0.833 226 A HN 0.214 nan 8.150 nan 0.000 0.451 227 E N -1.259 119.003 120.200 0.104 0.000 2.330 227 E HA 0.364 4.762 4.350 0.080 0.000 0.200 227 E C 0.979 177.434 176.600 -0.242 0.000 0.922 227 E CA 0.913 57.283 56.400 -0.050 0.000 0.935 227 E CB 0.687 30.323 29.700 -0.108 0.000 0.917 227 E HN 0.630 nan 8.360 nan 0.000 0.491 228 G N 1.427 110.062 108.800 -0.275 0.000 2.331 228 G HA2 -0.069 3.939 3.960 0.080 0.000 0.402 228 G HA3 -0.069 3.939 3.960 0.080 0.000 0.402 228 G C -2.976 171.770 174.900 -0.256 0.000 1.275 228 G CA -1.127 43.494 45.100 -0.799 0.000 1.003 228 G HN -0.170 nan 8.290 nan 0.000 0.500 229 P HA 0.446 nan 4.420 nan 0.000 0.264 229 P C -0.134 177.203 177.300 0.063 0.000 1.193 229 P CA 0.899 64.056 63.100 0.096 0.000 0.763 229 P CB 1.028 32.803 31.700 0.125 0.000 0.810 230 A N 3.357 126.238 122.820 0.101 0.000 2.330 230 A HA 0.696 5.064 4.320 0.080 0.000 0.327 230 A C -0.076 177.541 177.584 0.054 0.000 1.155 230 A CA -0.728 51.348 52.037 0.064 0.000 0.803 230 A CB 0.971 19.998 19.000 0.045 0.000 1.208 230 A HN 0.530 nan 8.150 nan 0.000 0.477 231 A N 1.374 124.235 122.820 0.068 0.000 2.488 231 A HA 0.527 4.895 4.320 0.080 0.000 0.249 231 A C 0.361 177.948 177.584 0.004 0.000 1.083 231 A CA 0.494 52.556 52.037 0.041 0.000 0.768 231 A CB -0.423 18.628 19.000 0.085 0.000 1.017 231 A HN 2.214 nan 8.150 nan 0.000 0.496 232 V N -1.106 118.777 119.914 -0.051 0.000 3.114 232 V HA 0.965 5.133 4.120 0.080 0.000 0.308 232 V C -0.186 175.839 176.094 -0.114 0.000 1.168 232 V CA -0.378 61.871 62.300 -0.085 0.000 1.015 232 V CB 1.405 33.148 31.823 -0.132 0.000 1.050 232 V HN 1.850 nan 8.190 nan 0.000 0.433 233 A N 1.975 124.728 122.820 -0.112 0.000 2.374 233 A HA 1.024 5.392 4.320 0.080 0.000 0.317 233 A C -0.422 177.103 177.584 -0.098 0.000 1.094 233 A CA -0.197 51.768 52.037 -0.121 0.000 0.765 233 A CB 1.854 20.788 19.000 -0.109 0.000 1.268 233 A HN 2.411 nan 8.150 nan 0.000 0.438 234 V N -1.084 118.772 119.914 -0.097 0.000 3.078 234 V HA 0.688 4.856 4.120 0.080 0.000 0.311 234 V C -0.908 175.134 176.094 -0.088 0.000 1.138 234 V CA -0.871 61.382 62.300 -0.078 0.000 1.007 234 V CB 1.982 33.765 31.823 -0.066 0.000 1.045 234 V HN 0.788 nan 8.190 nan 0.000 0.432 235 D N 2.076 122.448 120.400 -0.047 0.000 2.393 235 D HA 0.337 5.025 4.640 0.080 0.000 0.232 235 D C -0.249 176.005 176.300 -0.076 0.000 1.192 235 D CA 0.133 54.121 54.000 -0.018 0.000 0.882 235 D CB 0.839 41.662 40.800 0.037 0.000 1.038 235 D HN 0.545 nan 8.370 nan 0.000 0.499 236 V N 4.680 124.511 119.914 -0.137 0.000 2.488 236 V HA 0.226 4.394 4.120 0.080 0.000 0.277 236 V C 0.747 176.909 176.094 0.113 0.000 1.046 236 V CA -0.201 61.965 62.300 -0.224 0.000 0.986 236 V CB 0.973 32.705 31.823 -0.151 0.000 0.989 236 V HN 0.484 nan 8.190 nan 0.000 0.475 237 E N 2.237 122.458 120.200 0.035 0.000 2.334 237 E HA 0.344 4.741 4.350 0.080 0.000 0.256 237 E C 0.951 177.190 176.600 -0.603 0.000 0.958 237 E CA -0.459 55.762 56.400 -0.297 0.000 0.821 237 E CB 1.460 31.104 29.700 -0.094 0.000 1.269 237 E HN 0.497 nan 8.360 nan 0.000 0.413 238 S N 0.358 115.388 115.700 -1.117 0.000 2.370 238 S HA -0.200 4.318 4.470 0.080 0.000 0.226 238 S C 1.173 175.689 174.600 -0.140 0.000 1.033 238 S CA 2.016 59.766 58.200 -0.750 0.000 1.011 238 S CB -0.277 62.577 63.200 -0.577 0.000 0.852 238 S HN 0.438 nan 8.310 nan 0.000 0.457 239 D N -0.110 120.315 120.400 0.042 0.000 2.219 239 D HA -0.010 4.678 4.640 0.080 0.000 0.205 239 D C 1.411 177.871 176.300 0.267 0.000 0.970 239 D CA 0.546 54.693 54.000 0.244 0.000 0.851 239 D CB -0.377 40.684 40.800 0.435 0.000 0.943 239 D HN 0.465 nan 8.370 nan 0.000 0.488 240 F N 0.893 120.861 119.950 0.030 0.000 2.134 240 F HA -0.107 4.467 4.527 0.078 0.000 0.299 240 F C 2.255 178.276 175.800 0.369 0.000 1.097 240 F CA 1.100 59.065 58.000 -0.059 0.000 1.264 240 F CB -0.335 38.572 39.000 -0.154 0.000 1.001 240 F HN -0.121 nan 8.300 nan 0.000 0.479 241 M N -0.441 119.424 119.600 0.441 0.000 2.144 241 M HA -0.274 4.254 4.480 0.080 0.000 0.260 241 M C 1.534 178.092 176.300 0.430 0.000 1.067 241 M CA 1.911 57.289 55.300 0.131 0.000 1.095 241 M CB -0.179 32.083 32.600 -0.563 0.000 1.365 241 M HN 0.240 nan 8.290 nan 0.000 0.406 242 M N -1.103 118.666 119.600 0.283 0.000 2.428 242 M HA 0.081 4.609 4.480 0.080 0.000 0.239 242 M C -0.101 176.253 176.300 0.090 0.000 1.121 242 M CA -0.325 55.092 55.300 0.195 0.000 1.019 242 M CB -0.129 32.531 32.600 0.099 0.000 1.485 242 M HN 0.175 nan 8.290 nan 0.000 0.484 243 Y N 1.589 121.851 120.300 -0.063 0.000 2.712 243 Y HA -0.082 4.515 4.550 0.079 0.000 0.333 243 Y C 1.154 176.754 175.900 -0.501 0.000 1.225 243 Y CA 0.749 58.664 58.100 -0.308 0.000 1.499 243 Y CB 0.404 38.530 38.460 -0.557 0.000 1.288 243 Y HN 0.084 nan 8.280 nan 0.000 0.575 244 R N 2.548 122.415 120.500 -1.055 0.000 2.197 244 R HA 0.290 4.678 4.340 0.080 0.000 0.188 244 R C -0.722 174.905 176.300 -1.123 0.000 1.015 244 R CA 1.004 56.576 56.100 -0.881 0.000 1.132 244 R CB -0.070 29.959 30.300 -0.452 0.000 1.134 244 R HN 0.725 nan 8.270 nan 0.000 0.560 245 S N -1.658 113.365 115.700 -1.129 0.000 2.588 245 S HA 0.746 5.264 4.470 0.080 0.000 0.269 245 S C -0.061 174.387 174.600 -0.254 0.000 1.157 245 S CA -0.348 57.487 58.200 -0.607 0.000 0.824 245 S CB 1.281 64.286 63.200 -0.325 0.000 1.126 245 S HN 0.894 nan 8.310 nan 0.000 0.464 246 G N 0.455 109.264 108.800 0.016 0.000 2.627 246 G HA2 -0.010 3.998 3.960 0.080 0.000 0.214 246 G HA3 -0.010 3.998 3.960 0.080 0.000 0.214 246 G C -1.029 174.042 174.900 0.285 0.000 1.331 246 G CA -0.442 44.751 45.100 0.155 0.000 0.891 246 G HN 1.311 nan 8.290 nan 0.000 0.539 247 I N 1.017 121.755 120.570 0.279 0.000 2.306 247 I HA 0.316 4.534 4.170 0.080 0.000 0.288 247 I C 0.166 176.471 176.117 0.314 0.000 1.036 247 I CA -0.593 60.849 61.300 0.236 0.000 1.221 247 I CB 1.095 39.200 38.000 0.175 0.000 1.385 247 I HN 0.545 nan 8.210 nan 0.000 0.472 248 Y N 7.549 127.872 120.300 0.037 0.000 2.425 248 Y HA 0.222 4.820 4.550 0.080 0.000 0.331 248 Y C -0.123 175.740 175.900 -0.062 0.000 1.157 248 Y CA 0.288 58.239 58.100 -0.247 0.000 1.372 248 Y CB 0.509 38.650 38.460 -0.532 0.000 1.253 248 Y HN 0.511 nan 8.280 nan 0.000 0.536 249 Q N 3.244 122.564 119.800 -0.800 0.000 2.456 249 Q HA 0.520 4.907 4.340 0.080 0.000 0.284 249 Q C -1.615 174.007 176.000 -0.631 0.000 1.061 249 Q CA -1.230 54.308 55.803 -0.442 0.000 0.799 249 Q CB 2.395 31.105 28.738 -0.046 0.000 1.445 249 Q HN 0.612 nan 8.270 nan 0.000 0.411 250 S N 0.028 115.559 115.700 -0.282 0.000 2.548 250 S HA 0.214 4.732 4.470 0.080 0.000 0.276 250 S C -0.569 174.030 174.600 -0.002 0.000 1.129 250 S CA -0.361 57.770 58.200 -0.115 0.000 0.931 250 S CB 1.419 64.600 63.200 -0.030 0.000 1.068 250 S HN 0.660 nan 8.310 nan 0.000 0.480 251 Q N 1.937 121.754 119.800 0.029 0.000 2.360 251 Q HA 0.115 4.503 4.340 0.080 0.000 0.202 251 Q C 1.205 177.232 176.000 0.044 0.000 0.915 251 Q CA 0.744 56.570 55.803 0.039 0.000 0.943 251 Q CB 0.132 28.894 28.738 0.040 0.000 1.064 251 Q HN 0.820 nan 8.270 nan 0.000 0.511 252 T N -3.114 111.470 114.554 0.050 0.000 3.003 252 T HA 0.158 4.555 4.350 0.080 0.000 0.261 252 T C 1.069 175.804 174.700 0.058 0.000 1.003 252 T CA -0.273 61.857 62.100 0.050 0.000 0.917 252 T CB -0.564 68.332 68.868 0.047 0.000 1.084 252 T HN 0.392 nan 8.240 nan 0.000 0.522 253 C N 1.309 120.652 119.300 0.071 0.000 2.580 253 C HA 0.818 5.326 4.460 0.080 0.000 0.371 253 C C 0.573 175.601 174.990 0.065 0.000 1.308 253 C CA -0.876 58.191 59.018 0.081 0.000 2.428 253 C CB 0.461 28.271 27.740 0.116 0.000 2.529 253 C HN 0.427 nan 8.230 nan 0.000 0.657 254 S N 1.020 116.756 115.700 0.059 0.000 2.538 254 S HA 0.652 5.170 4.470 0.080 0.000 0.288 254 S C -1.735 172.889 174.600 0.040 0.000 1.108 254 S CA -1.042 57.186 58.200 0.046 0.000 0.971 254 S CB 1.979 65.203 63.200 0.039 0.000 1.041 254 S HN 0.764 nan 8.310 nan 0.000 0.483 255 P HA 0.061 nan 4.420 nan 0.000 0.233 255 P C 0.953 178.258 177.300 0.007 0.000 1.167 255 P CA 0.579 63.694 63.100 0.024 0.000 0.770 255 P CB 0.017 31.735 31.700 0.030 0.000 0.837 256 L N -1.163 120.066 121.223 0.010 0.000 2.567 256 L HA 0.201 4.589 4.340 0.080 0.000 0.225 256 L C 2.278 179.147 176.870 -0.003 0.000 1.119 256 L CA 0.232 55.072 54.840 -0.001 0.000 0.871 256 L CB -0.278 41.785 42.059 0.005 0.000 1.036 256 L HN -0.131 nan 8.230 nan 0.000 0.459 257 R N 1.229 121.733 120.500 0.008 0.000 2.586 257 R HA 0.151 4.539 4.340 0.080 0.000 0.336 257 R C 0.064 176.370 176.300 0.009 0.000 1.060 257 R CA -0.271 55.837 56.100 0.014 0.000 1.079 257 R CB 0.501 30.821 30.300 0.033 0.000 1.317 257 R HN 0.130 nan 8.270 nan 0.000 0.568 258 V N 0.461 120.369 119.914 -0.011 0.000 2.694 258 V HA 0.013 4.181 4.120 0.080 0.000 0.306 258 V C 0.328 176.414 176.094 -0.014 0.000 1.054 258 V CA 0.705 62.992 62.300 -0.023 0.000 1.161 258 V CB 0.629 32.423 31.823 -0.049 0.000 0.916 258 V HN 0.675 nan 8.190 nan 0.000 0.490 259 N N 1.226 119.930 118.700 0.007 0.000 2.039 259 N HA 0.188 4.976 4.740 0.080 0.000 0.228 259 N C -0.233 175.345 175.510 0.113 0.000 1.369 259 N CA -0.475 52.599 53.050 0.040 0.000 0.806 259 N CB 0.400 38.919 38.487 0.055 0.000 1.190 259 N HN 0.905 nan 8.380 nan 0.000 0.506 260 H N 0.807 119.848 119.070 -0.048 0.000 3.085 260 H HA 0.631 5.236 4.556 0.081 0.000 0.356 260 H C -1.783 173.497 175.328 -0.080 0.000 1.178 260 H CA -0.227 55.797 56.048 -0.039 0.000 1.214 260 H CB 1.949 31.698 29.762 -0.021 0.000 1.881 260 H HN 0.250 nan 8.280 nan 0.000 0.538 261 A N 3.510 125.965 122.820 -0.608 0.000 2.306 261 A HA 0.760 5.128 4.320 0.080 0.000 0.314 261 A C -0.390 176.788 177.584 -0.676 0.000 1.164 261 A CA 0.233 51.990 52.037 -0.466 0.000 0.822 261 A CB 0.331 19.198 19.000 -0.221 0.000 1.130 261 A HN 1.004 nan 8.150 nan 0.000 0.496 262 V N -0.565 119.126 119.914 -0.372 0.000 3.065 262 V HA 0.863 5.031 4.120 0.080 0.000 0.312 262 V C -1.266 174.746 176.094 -0.137 0.000 1.412 262 V CA -0.882 61.253 62.300 -0.276 0.000 1.039 262 V CB 1.403 33.096 31.823 -0.216 0.000 1.077 262 V HN 1.098 nan 8.190 nan 0.000 0.473 263 L N 1.263 122.439 121.223 -0.078 0.000 2.439 263 L HA 0.912 5.300 4.340 0.080 0.000 0.270 263 L C -0.001 176.912 176.870 0.072 0.000 0.972 263 L CA -0.300 54.541 54.840 0.001 0.000 0.836 263 L CB 1.250 43.319 42.059 0.017 0.000 1.255 263 L HN 1.200 nan 8.230 nan 0.000 0.404 264 A N 4.405 127.279 122.820 0.090 0.000 2.343 264 A HA 0.493 4.861 4.320 0.080 0.000 0.305 264 A C 0.822 178.588 177.584 0.304 0.000 1.308 264 A CA 0.108 52.256 52.037 0.185 0.000 0.949 264 A CB 0.186 19.226 19.000 0.066 0.000 1.148 264 A HN 1.211 nan 8.150 nan 0.000 0.545 265 V N 0.944 121.082 119.914 0.374 0.000 3.650 265 V HA 0.611 4.779 4.120 0.080 0.000 0.271 265 V C 0.718 177.080 176.094 0.447 0.000 1.281 265 V CA 0.785 63.349 62.300 0.440 0.000 1.120 265 V CB -0.843 31.240 31.823 0.432 0.000 0.856 265 V HN 1.409 nan 8.190 nan 0.000 0.443 266 G N -0.254 108.782 108.800 0.393 0.000 2.325 266 G HA2 0.545 4.553 3.960 0.080 0.000 0.295 266 G HA3 0.545 4.553 3.960 0.080 0.000 0.295 266 G C -1.617 173.468 174.900 0.308 0.000 1.274 266 G CA -0.165 45.031 45.100 0.160 0.000 0.857 266 G HN 1.027 nan 8.290 nan 0.000 0.499 267 Y N -2.537 117.793 120.300 0.050 0.000 2.641 267 Y HA 0.846 5.444 4.550 0.080 0.000 0.333 267 Y C 0.178 175.848 175.900 -0.384 0.000 1.174 267 Y CA -0.609 57.386 58.100 -0.175 0.000 1.057 267 Y CB 1.065 39.298 38.460 -0.379 0.000 1.322 267 Y HN 1.790 nan 8.280 nan 0.000 0.457 268 G N -0.146 108.270 108.800 -0.641 0.000 2.578 268 G HA2 0.620 4.628 3.960 0.080 0.000 0.302 268 G HA3 0.620 4.628 3.960 0.080 0.000 0.302 268 G C -1.731 172.577 174.900 -0.988 0.000 1.243 268 G CA -0.618 44.022 45.100 -0.768 0.000 0.843 268 G HN 0.845 nan 8.290 nan 0.000 0.486 269 T N -0.138 114.049 114.554 -0.611 0.000 2.956 269 T HA 0.619 5.017 4.350 0.080 0.000 0.312 269 T C -1.162 173.601 174.700 0.105 0.000 1.151 269 T CA -0.499 61.464 62.100 -0.228 0.000 1.024 269 T CB 2.093 70.882 68.868 -0.132 0.000 1.140 269 T HN 0.672 nan 8.240 nan 0.000 0.473 270 Q N 0.968 120.911 119.800 0.238 0.000 2.274 270 Q HA 0.512 4.900 4.340 0.080 0.000 0.268 270 Q C 0.578 176.648 176.000 0.116 0.000 1.015 270 Q CA -0.340 55.586 55.803 0.206 0.000 0.775 270 Q CB 1.137 30.020 28.738 0.243 0.000 1.256 270 Q HN 1.156 nan 8.270 nan 0.000 0.442 271 G N 2.644 111.485 108.800 0.069 0.000 2.390 271 G HA2 -0.206 3.802 3.960 0.080 0.000 0.299 271 G HA3 -0.206 3.802 3.960 0.080 0.000 0.299 271 G C 0.788 175.710 174.900 0.037 0.000 1.002 271 G CA 0.790 45.916 45.100 0.043 0.000 0.979 271 G HN 1.718 nan 8.290 nan 0.000 0.513 272 G N -2.401 106.418 108.800 0.031 0.000 2.268 272 G HA2 -0.116 3.892 3.960 0.080 0.000 0.240 272 G HA3 -0.116 3.892 3.960 0.080 0.000 0.240 272 G C 0.418 175.333 174.900 0.025 0.000 1.010 272 G CA 0.689 45.801 45.100 0.020 0.000 0.618 272 G HN 1.640 nan 8.290 nan 0.000 0.516 273 T N 2.573 117.161 114.554 0.057 0.000 2.749 273 T HA 0.532 4.930 4.350 0.080 0.000 0.287 273 T C -0.555 174.197 174.700 0.086 0.000 0.970 273 T CA -0.419 61.726 62.100 0.076 0.000 0.980 273 T CB 1.601 70.535 68.868 0.111 0.000 0.924 273 T HN 0.213 nan 8.240 nan 0.000 0.456 274 D N 2.451 122.854 120.400 0.004 0.000 2.339 274 D HA 0.394 5.082 4.640 0.080 0.000 0.245 274 D C -0.234 176.047 176.300 -0.032 0.000 1.115 274 D CA 0.188 54.118 54.000 -0.116 0.000 0.917 274 D CB 0.679 41.368 40.800 -0.186 0.000 1.192 274 D HN 0.614 nan 8.370 nan 0.000 0.428 275 Y N -2.160 118.062 120.300 -0.129 0.000 2.625 275 Y HA 0.634 5.233 4.550 0.080 0.000 0.338 275 Y C -1.500 174.298 175.900 -0.169 0.000 1.123 275 Y CA -1.637 56.414 58.100 -0.081 0.000 1.046 275 Y CB 0.548 39.041 38.460 0.054 0.000 1.299 275 Y HN 0.286 nan 8.280 nan 0.000 0.464 276 W N 2.151 123.677 121.300 0.377 0.000 2.449 276 W HA 0.729 5.437 4.660 0.080 0.000 0.331 276 W C -0.853 175.913 176.519 0.411 0.000 1.119 276 W CA -0.781 56.765 57.345 0.335 0.000 1.240 276 W CB 1.524 31.130 29.460 0.244 0.000 1.251 276 W HN 0.359 nan 8.180 nan 0.000 0.576 277 I N 3.545 124.495 120.570 0.634 0.000 2.312 277 I HA 0.298 4.516 4.170 0.080 0.000 0.290 277 I C -0.589 175.807 176.117 0.465 0.000 1.008 277 I CA -0.843 60.749 61.300 0.485 0.000 1.226 277 I CB 0.538 38.766 38.000 0.379 0.000 1.371 277 I HN -0.035 nan 8.210 nan 0.000 0.468 278 V N 6.757 126.919 119.914 0.414 0.000 2.483 278 V HA 0.291 4.459 4.120 0.080 0.000 0.297 278 V C 0.023 176.196 176.094 0.131 0.000 1.027 278 V CA -0.881 61.579 62.300 0.266 0.000 0.855 278 V CB 1.944 33.878 31.823 0.185 0.000 0.995 278 V HN 0.623 nan 8.190 nan 0.000 0.424 279 K N 3.965 124.314 120.400 -0.084 0.000 2.258 279 K HA 0.325 4.693 4.320 0.080 0.000 0.284 279 K C -0.253 176.133 176.600 -0.357 0.000 1.051 279 K CA -0.323 55.605 56.287 -0.598 0.000 0.923 279 K CB 0.724 32.971 32.500 -0.421 0.000 1.046 279 K HN 0.701 nan 8.250 nan 0.000 0.474 280 N N 0.516 118.983 118.700 -0.387 0.000 2.530 280 N HA 0.216 5.004 4.740 0.080 0.000 0.283 280 N C -0.717 174.542 175.510 -0.418 0.000 1.238 280 N CA -0.451 52.316 53.050 -0.472 0.000 0.971 280 N CB 1.445 39.465 38.487 -0.778 0.000 1.195 280 N HN 0.538 nan 8.380 nan 0.000 0.583 281 S N -0.462 114.911 115.700 -0.544 0.000 2.668 281 S HA 0.289 4.807 4.470 0.080 0.000 0.244 281 S C -0.608 173.890 174.600 -0.171 0.000 1.140 281 S CA -0.679 57.241 58.200 -0.466 0.000 1.134 281 S CB -0.530 62.204 63.200 -0.777 0.000 0.954 281 S HN 0.520 nan 8.310 nan 0.000 0.490 282 W N 2.172 123.381 121.300 -0.152 0.000 2.862 282 W HA 0.623 5.335 4.660 0.088 0.000 0.426 282 W C 1.128 177.713 176.519 0.110 0.000 0.950 282 W CA -0.646 56.716 57.345 0.028 0.000 2.150 282 W CB -0.542 28.951 29.460 0.054 0.000 1.161 282 W HN 0.741 nan 8.180 nan 0.000 0.696 283 G N 0.604 109.537 108.800 0.222 0.000 2.855 283 G HA2 -0.285 3.723 3.960 0.080 0.000 0.352 283 G HA3 -0.285 3.723 3.960 0.080 0.000 0.352 283 G C 0.067 175.123 174.900 0.260 0.000 1.415 283 G CA -0.400 44.820 45.100 0.199 0.000 0.871 283 G HN 0.058 nan 8.290 nan 0.000 0.543 284 L N 1.212 122.563 121.223 0.214 0.000 2.554 284 L HA 0.163 4.551 4.340 0.080 0.000 0.226 284 L C 2.920 179.930 176.870 0.233 0.000 1.137 284 L CA 2.057 57.029 54.840 0.220 0.000 0.863 284 L CB 0.008 42.165 42.059 0.162 0.000 0.985 284 L HN 0.862 nan 8.230 nan 0.000 0.451 285 S N -2.173 113.682 115.700 0.259 0.000 2.481 285 S HA -0.140 4.378 4.470 0.080 0.000 0.231 285 S C 0.429 175.215 174.600 0.309 0.000 0.996 285 S CA -0.281 58.084 58.200 0.275 0.000 0.942 285 S CB -0.475 62.937 63.200 0.353 0.000 0.768 285 S HN 0.405 nan 8.310 nan 0.000 0.520 286 W N 2.370 123.787 121.300 0.194 0.000 2.417 286 W HA 0.538 5.245 4.660 0.079 0.000 0.317 286 W C 0.771 177.426 176.519 0.226 0.000 1.121 286 W CA 0.763 58.261 57.345 0.255 0.000 1.208 286 W CB 0.738 30.470 29.460 0.455 0.000 1.253 286 W HN 0.557 nan 8.180 nan 0.000 0.533 287 G N 3.734 112.122 108.800 -0.687 0.000 2.569 287 G HA2 -0.299 3.709 3.960 0.080 0.000 0.259 287 G HA3 -0.299 3.709 3.960 0.080 0.000 0.259 287 G C -0.508 174.268 174.900 -0.207 0.000 1.263 287 G CA -0.138 44.566 45.100 -0.659 0.000 0.928 287 G HN 0.670 nan 8.290 nan 0.000 0.572 288 E N 1.747 121.943 120.200 -0.007 0.000 1.924 288 E HA 0.415 4.812 4.350 0.080 0.000 0.261 288 E C 0.517 177.219 176.600 0.170 0.000 1.088 288 E CA -0.323 56.107 56.400 0.050 0.000 0.909 288 E CB 0.021 29.768 29.700 0.079 0.000 1.112 288 E HN 0.519 nan 8.360 nan 0.000 0.425 289 R N 1.455 122.041 120.500 0.142 0.000 3.405 289 R HA -0.282 4.106 4.340 0.080 0.000 0.258 289 R C 0.824 177.324 176.300 0.334 0.000 1.030 289 R CA 0.427 56.649 56.100 0.204 0.000 0.691 289 R CB -1.960 28.436 30.300 0.160 0.000 1.093 289 R HN 0.956 nan 8.270 nan 0.000 0.448 290 G N -2.369 106.642 108.800 0.351 0.000 2.194 290 G HA2 -0.339 3.669 3.960 0.080 0.000 0.236 290 G HA3 -0.339 3.669 3.960 0.080 0.000 0.236 290 G C -0.152 174.934 174.900 0.310 0.000 0.987 290 G CA 0.185 45.512 45.100 0.378 0.000 0.635 290 G HN 0.342 nan 8.290 nan 0.000 0.520 291 Y N -0.374 120.095 120.300 0.282 0.000 2.534 291 Y HA 0.806 5.405 4.550 0.081 0.000 0.329 291 Y C 0.449 176.457 175.900 0.179 0.000 1.154 291 Y CA -0.908 57.334 58.100 0.237 0.000 1.192 291 Y CB 1.678 40.225 38.460 0.145 0.000 1.275 291 Y HN 0.245 nan 8.280 nan 0.000 0.491 292 I N 1.595 122.299 120.570 0.224 0.000 2.582 292 I HA 0.496 4.714 4.170 0.080 0.000 0.292 292 I C -1.230 174.886 176.117 -0.002 0.000 1.066 292 I CA -0.868 60.327 61.300 -0.174 0.000 1.053 292 I CB 1.316 38.922 38.000 -0.658 0.000 1.241 292 I HN 0.580 nan 8.210 nan 0.000 0.421 293 R N 7.696 128.181 120.500 -0.024 0.000 2.229 293 R HA 0.593 4.981 4.340 0.080 0.000 0.328 293 R C -1.097 175.262 176.300 0.098 0.000 1.009 293 R CA -0.495 55.644 56.100 0.065 0.000 0.864 293 R CB 1.567 31.773 30.300 -0.156 0.000 1.085 293 R HN 0.583 nan 8.270 nan 0.000 0.453 294 M N 2.403 122.163 119.600 0.267 0.000 2.364 294 M HA 0.223 4.751 4.480 0.080 0.000 0.334 294 M C -0.163 176.373 176.300 0.394 0.000 1.107 294 M CA -0.994 54.502 55.300 0.328 0.000 0.988 294 M CB 2.381 35.210 32.600 0.382 0.000 1.673 294 M HN 0.280 nan 8.290 nan 0.000 0.441 295 V N 3.881 123.974 119.914 0.297 0.000 2.720 295 V HA 0.055 4.223 4.120 0.080 0.000 0.307 295 V C -0.015 176.239 176.094 0.267 0.000 1.071 295 V CA 0.830 63.274 62.300 0.240 0.000 1.199 295 V CB 0.513 32.434 31.823 0.163 0.000 0.900 295 V HN 0.893 nan 8.190 nan 0.000 0.494 296 R N 5.069 125.622 120.500 0.088 0.000 2.711 296 R HA 0.408 4.796 4.340 0.080 0.000 0.284 296 R C 0.313 176.599 176.300 -0.024 0.000 0.968 296 R CA -0.444 55.615 56.100 -0.068 0.000 0.924 296 R CB 0.811 30.677 30.300 -0.723 0.000 1.162 296 R HN 0.893 nan 8.270 nan 0.000 0.465 297 N N 1.726 120.455 118.700 0.049 0.000 2.754 297 N HA -0.193 4.595 4.740 0.080 0.000 0.248 297 N C -0.975 174.571 175.510 0.059 0.000 1.093 297 N CA 1.009 54.083 53.050 0.039 0.000 0.699 297 N CB -0.777 37.687 38.487 -0.038 0.000 1.016 297 N HN 0.661 nan 8.380 nan 0.000 0.552 298 R N 0.038 120.597 120.500 0.099 0.000 2.653 298 R HA 0.402 4.790 4.340 0.080 0.000 0.269 298 R C 0.748 177.107 176.300 0.097 0.000 1.603 298 R CA 0.574 56.726 56.100 0.086 0.000 1.671 298 R CB -0.306 30.044 30.300 0.083 0.000 1.300 298 R HN 0.249 nan 8.270 nan 0.000 0.668 299 G N 2.178 111.032 108.800 0.091 0.000 2.149 299 G HA2 -0.339 3.669 3.960 0.080 0.000 0.235 299 G HA3 -0.339 3.669 3.960 0.080 0.000 0.235 299 G C 0.072 175.032 174.900 0.099 0.000 1.018 299 G CA 0.215 45.365 45.100 0.084 0.000 0.728 299 G HN 0.722 nan 8.290 nan 0.000 0.508 300 N N -1.925 116.853 118.700 0.129 0.000 2.714 300 N HA -0.193 4.594 4.740 0.080 0.000 0.253 300 N C 0.474 176.060 175.510 0.126 0.000 1.024 300 N CA 1.548 54.678 53.050 0.134 0.000 0.726 300 N CB -1.202 37.341 38.487 0.094 0.000 0.908 300 N HN 1.396 nan 8.380 nan 0.000 0.542 301 M N 1.325 121.023 119.600 0.164 0.000 2.290 301 M HA 0.149 4.677 4.480 0.080 0.000 0.356 301 M C 0.931 177.322 176.300 0.153 0.000 1.448 301 M CA 0.679 56.073 55.300 0.156 0.000 0.993 301 M CB -0.588 32.129 32.600 0.194 0.000 1.934 301 M HN 0.446 nan 8.290 nan 0.000 0.461 302 C N 3.669 123.048 119.300 0.132 0.000 4.265 302 C HA -0.121 4.387 4.460 0.080 0.000 0.287 302 C C 1.380 176.407 174.990 0.062 0.000 1.451 302 C CA 0.850 59.940 59.018 0.120 0.000 1.966 302 C CB -2.902 24.956 27.740 0.197 0.000 1.302 302 C HN 1.840 nan 8.230 nan 0.000 0.794 303 G N -0.562 108.268 108.800 0.049 0.000 2.147 303 G HA2 -0.346 3.662 3.960 0.080 0.000 0.244 303 G HA3 -0.346 3.662 3.960 0.080 0.000 0.244 303 G C 0.563 175.448 174.900 -0.026 0.000 1.005 303 G CA 0.460 45.567 45.100 0.012 0.000 0.713 303 G HN 0.925 nan 8.290 nan 0.000 0.515 304 I N -0.121 120.426 120.570 -0.040 0.000 2.335 304 I HA 0.024 4.241 4.170 0.080 0.000 0.251 304 I C 2.351 178.360 176.117 -0.180 0.000 1.129 304 I CA 2.031 63.239 61.300 -0.153 0.000 1.402 304 I CB 0.017 37.844 38.000 -0.289 0.000 1.069 304 I HN 0.431 nan 8.210 nan 0.000 0.424 305 A N -1.217 121.547 122.820 -0.094 0.000 2.507 305 A HA 0.230 4.598 4.320 0.080 0.000 0.270 305 A C 1.757 179.351 177.584 0.017 0.000 1.318 305 A CA 0.097 52.110 52.037 -0.040 0.000 0.924 305 A CB -0.116 18.895 19.000 0.019 0.000 1.061 305 A HN 0.340 nan 8.150 nan 0.000 0.516 306 S N -0.949 114.742 115.700 -0.015 0.000 2.492 306 S HA 0.193 4.711 4.470 0.080 0.000 0.218 306 S C 0.449 174.974 174.600 -0.124 0.000 1.016 306 S CA 0.409 58.592 58.200 -0.028 0.000 0.916 306 S CB 0.136 63.311 63.200 -0.041 0.000 0.791 306 S HN 0.408 nan 8.310 nan 0.000 0.513 307 L N 1.231 122.383 121.223 -0.119 0.000 3.132 307 L HA 0.538 4.926 4.340 0.080 0.000 0.333 307 L C -0.300 176.564 176.870 -0.009 0.000 1.293 307 L CA 0.019 54.721 54.840 -0.231 0.000 0.809 307 L CB 0.089 42.000 42.059 -0.247 0.000 1.244 307 L HN 0.082 nan 8.230 nan 0.000 0.586 308 A N 0.129 123.029 122.820 0.134 0.000 2.293 308 A HA 0.914 5.282 4.320 0.080 0.000 0.302 308 A C 0.010 177.736 177.584 0.237 0.000 1.119 308 A CA 0.383 52.493 52.037 0.121 0.000 0.823 308 A CB 0.772 19.798 19.000 0.043 0.000 1.097 308 A HN 0.548 nan 8.150 nan 0.000 0.491 309 S N 0.030 115.851 115.700 0.202 0.000 2.587 309 S HA 0.694 5.212 4.470 0.080 0.000 0.269 309 S C -1.276 173.457 174.600 0.222 0.000 1.154 309 S CA -0.629 57.745 58.200 0.290 0.000 0.824 309 S CB 0.990 64.450 63.200 0.433 0.000 1.118 309 S HN 1.610 nan 8.310 nan 0.000 0.462 310 L N 1.576 122.917 121.223 0.196 0.000 2.580 310 L HA 0.604 4.991 4.340 0.080 0.000 0.266 310 L C -2.956 173.892 176.870 -0.035 0.000 0.955 310 L CA -1.627 53.257 54.840 0.074 0.000 0.886 310 L CB 2.664 44.772 42.059 0.083 0.000 1.263 310 L HN 0.610 nan 8.230 nan 0.000 0.406 311 P HA 0.253 nan 4.420 nan 0.000 0.281 311 P C -1.189 176.001 177.300 -0.183 0.000 1.249 311 P CA -0.615 62.248 63.100 -0.395 0.000 0.810 311 P CB 1.267 32.538 31.700 -0.715 0.000 1.008 312 M N 1.806 121.299 119.600 -0.177 0.000 2.144 312 M HA 0.284 4.812 4.480 0.080 0.000 0.356 312 M C -0.368 175.874 176.300 -0.096 0.000 1.217 312 M CA -0.581 54.646 55.300 -0.121 0.000 1.087 312 M CB 0.874 33.383 32.600 -0.150 0.000 1.609 312 M HN 0.095 nan 8.290 nan 0.000 0.467 313 V N 2.760 122.639 119.914 -0.058 0.000 2.555 313 V HA 0.900 5.068 4.120 0.080 0.000 0.302 313 V C -0.073 176.027 176.094 0.010 0.000 1.038 313 V CA -0.797 61.492 62.300 -0.018 0.000 0.887 313 V CB 1.717 33.558 31.823 0.029 0.000 0.991 313 V HN 0.989 nan 8.190 nan 0.000 0.434 314 A N 4.370 127.214 122.820 0.041 0.000 2.479 314 A HA 0.810 5.178 4.320 0.080 0.000 0.296 314 A C -0.344 177.320 177.584 0.133 0.000 1.121 314 A CA -0.985 51.084 52.037 0.052 0.000 0.743 314 A CB 1.361 20.374 19.000 0.022 0.000 1.323 314 A HN 0.776 nan 8.150 nan 0.000 0.415 315 R N -0.291 120.282 120.500 0.122 0.000 2.623 315 R HA 0.217 4.605 4.340 0.080 0.000 0.271 315 R C -1.094 175.317 176.300 0.186 0.000 1.043 315 R CA 0.286 56.504 56.100 0.198 0.000 1.083 315 R CB 0.325 30.700 30.300 0.125 0.000 0.974 315 R HN 0.558 nan 8.270 nan 0.000 0.436 316 F N 4.362 124.361 119.950 0.081 0.000 2.404 316 F HA 0.406 4.982 4.527 0.081 0.000 0.354 316 F C -2.034 173.792 175.800 0.043 0.000 1.122 316 F CA -2.431 55.593 58.000 0.039 0.000 1.080 316 F CB 0.885 39.905 39.000 0.033 0.000 1.131 316 F HN 0.380 nan 8.300 nan 0.000 0.471 317 P HA 0.000 nan 4.420 nan 0.000 0.216 317 P CA 0.000 62.976 63.100 -0.207 0.000 0.800 317 P CB 0.000 31.557 31.700 -0.238 0.000 0.726