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 2v2v_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMIKVLSPA KINLGLWVLG RLPSGYHEIL TLYQEIPFYD EIYIREGVLR DATA SEQUENCE VETNIGIPQE ENLVYKGLRE FERITGIEIN YSIFIQKNIP PGAGLGGGSS DATA SEQUENCE NLAVVLKKVN ELLGSPLSEE ELRELVGSIS ADAPFFLLGK SAIGRGKGEV DATA SEQUENCE LEPVETEISG KITLVIPQVS SSTGRVYSSL REEHFVTPEY AEEKIQRIIS DATA SEQUENCE GEVEEIENVL GDIARELYPE INEVYRFVEY LGFKPFVSGS GSTVYFFGGA DATA SEQUENCE SEELKKAAKM RGWKVVELEL 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.708 174.600 0.179 0.000 1.055 -1 S CA 0.000 58.200 58.200 0.001 0.000 1.107 -1 S CB 0.000 63.094 63.200 -0.176 0.000 0.593 0 H N 1.944 121.045 119.070 0.051 0.000 2.969 0 H HA 0.484 5.044 4.556 0.006 0.000 0.269 0 H C 0.269 175.643 175.328 0.076 0.000 1.223 0 H CA -0.038 56.042 56.048 0.053 0.000 1.400 0 H CB 0.485 30.276 29.762 0.047 0.000 1.500 0 H HN 0.688 nan 8.280 nan 0.000 0.486 1 M N 4.733 124.417 119.600 0.139 0.000 2.200 1 M HA 0.257 4.741 4.480 0.006 0.000 0.355 1 M C -0.445 175.936 176.300 0.134 0.000 1.283 1 M CA -0.241 55.146 55.300 0.146 0.000 1.124 1 M CB 0.186 32.864 32.600 0.131 0.000 1.625 1 M HN 0.638 nan 8.290 nan 0.000 0.463 2 I N 1.413 122.053 120.570 0.116 0.000 2.740 2 I HA 0.614 4.787 4.170 0.006 0.000 0.303 2 I C -1.154 174.953 176.117 -0.017 0.000 1.044 2 I CA -1.026 60.303 61.300 0.048 0.000 1.064 2 I CB 1.919 39.922 38.000 0.006 0.000 1.249 2 I HN 0.630 nan 8.210 nan 0.000 0.433 3 K N 3.829 124.157 120.400 -0.121 0.000 2.182 3 K HA 0.712 5.035 4.320 0.006 0.000 0.262 3 K C -1.827 174.618 176.600 -0.259 0.000 0.957 3 K CA -0.727 55.339 56.287 -0.368 0.000 0.842 3 K CB 2.207 34.412 32.500 -0.491 0.000 1.099 3 K HN 0.627 nan 8.250 nan 0.000 0.438 4 V N 6.465 126.210 119.914 -0.282 0.000 2.577 4 V HA 0.363 4.487 4.120 0.006 0.000 0.303 4 V C -0.841 175.131 176.094 -0.203 0.000 1.042 4 V CA -0.919 61.261 62.300 -0.201 0.000 0.872 4 V CB 1.548 33.281 31.823 -0.150 0.000 0.998 4 V HN 0.764 nan 8.190 nan 0.000 0.423 5 L N 4.894 126.002 121.223 -0.193 0.000 2.397 5 L HA 0.473 4.817 4.340 0.006 0.000 0.271 5 L C 0.443 177.286 176.870 -0.045 0.000 1.148 5 L CA 0.273 55.012 54.840 -0.168 0.000 0.825 5 L CB 1.513 43.343 42.059 -0.380 0.000 1.117 5 L HN 0.672 nan 8.230 nan 0.000 0.456 6 S N 4.655 120.369 115.700 0.022 0.000 2.733 6 S HA 0.501 4.975 4.470 0.006 0.000 0.307 6 S C -2.469 172.140 174.600 0.014 0.000 1.127 6 S CA -1.464 56.722 58.200 -0.024 0.000 1.097 6 S CB 1.091 64.214 63.200 -0.128 0.000 1.003 6 S HN 0.303 nan 8.310 nan 0.000 0.477 7 P HA 0.428 nan 4.420 nan 0.000 0.279 7 P C -0.565 176.711 177.300 -0.041 0.000 1.252 7 P CA -0.458 62.645 63.100 0.004 0.000 0.811 7 P CB 0.998 32.791 31.700 0.155 0.000 1.035 8 A N 2.318 125.100 122.820 -0.063 0.000 2.246 8 A HA 0.651 4.974 4.320 0.006 0.000 0.291 8 A C 0.127 177.917 177.584 0.343 0.000 1.103 8 A CA -0.045 52.049 52.037 0.095 0.000 0.844 8 A CB 0.099 19.131 19.000 0.053 0.000 1.136 8 A HN 0.630 nan 8.150 nan 0.000 0.500 9 K N -0.995 119.613 120.400 0.348 0.000 2.433 9 K HA 0.762 5.085 4.320 0.006 0.000 0.252 9 K C -0.886 175.748 176.600 0.057 0.000 1.015 9 K CA -0.455 55.949 56.287 0.195 0.000 0.860 9 K CB 1.017 33.564 32.500 0.078 0.000 1.359 9 K HN 0.842 nan 8.250 nan 0.000 0.452 10 I N -1.686 118.844 120.570 -0.067 0.000 2.740 10 I HA 0.542 4.716 4.170 0.006 0.000 0.303 10 I C -1.321 174.707 176.117 -0.149 0.000 1.044 10 I CA -1.227 59.974 61.300 -0.166 0.000 1.064 10 I CB 2.217 39.929 38.000 -0.480 0.000 1.249 10 I HN 0.501 nan 8.210 nan 0.000 0.433 11 N N 4.777 123.415 118.700 -0.104 0.000 2.408 11 N HA 0.380 5.124 4.740 0.006 0.000 0.257 11 N C -0.545 174.927 175.510 -0.063 0.000 1.064 11 N CA -0.381 52.590 53.050 -0.132 0.000 0.952 11 N CB 1.201 39.611 38.487 -0.127 0.000 1.093 11 N HN 0.542 nan 8.380 nan 0.000 0.490 12 L N 2.648 123.816 121.223 -0.091 0.000 2.727 12 L HA 0.385 4.728 4.340 0.006 0.000 0.237 12 L C 0.732 177.578 176.870 -0.039 0.000 1.370 12 L CA -0.452 54.380 54.840 -0.013 0.000 1.248 12 L CB -1.135 40.914 42.059 -0.017 0.000 1.556 12 L HN 0.753 nan 8.230 nan 0.000 0.420 13 G N 1.120 109.846 108.800 -0.124 0.000 2.770 13 G HA2 -0.021 3.943 3.960 0.006 0.000 0.686 13 G HA3 -0.021 3.943 3.960 0.006 0.000 0.686 13 G C -1.604 172.945 174.900 -0.585 0.000 1.180 13 G CA -0.884 43.976 45.100 -0.399 0.000 0.767 13 G HN 0.232 nan 8.290 nan 0.000 0.646 14 L N 1.309 121.900 121.223 -1.053 0.000 2.513 14 L HA 0.833 5.177 4.340 0.006 0.000 0.261 14 L C -1.073 175.290 176.870 -0.845 0.000 0.945 14 L CA -1.014 53.435 54.840 -0.651 0.000 0.848 14 L CB 1.552 43.418 42.059 -0.322 0.000 1.334 14 L HN 0.749 nan 8.230 nan 0.000 0.407 15 W N 4.212 125.540 121.300 0.046 0.000 2.844 15 W HA 0.634 5.300 4.660 0.010 0.000 0.340 15 W C -1.201 175.391 176.519 0.121 0.000 1.093 15 W CA -0.829 56.580 57.345 0.105 0.000 1.212 15 W CB 2.162 31.701 29.460 0.132 0.000 1.422 15 W HN 0.109 nan 8.180 nan 0.000 0.515 16 V N 4.020 124.150 119.914 0.359 0.000 2.384 16 V HA 0.187 4.311 4.120 0.006 0.000 0.287 16 V C 0.782 177.033 176.094 0.262 0.000 1.020 16 V CA -0.286 62.194 62.300 0.301 0.000 0.850 16 V CB 1.443 33.470 31.823 0.340 0.000 0.987 16 V HN 0.522 nan 8.190 nan 0.000 0.436 17 L N 3.560 124.859 121.223 0.126 0.000 2.168 17 L HA 0.497 4.841 4.340 0.006 0.000 0.203 17 L C 1.175 177.928 176.870 -0.194 0.000 1.078 17 L CA 1.141 56.010 54.840 0.048 0.000 0.780 17 L CB -0.161 41.931 42.059 0.055 0.000 0.939 17 L HN 0.822 nan 8.230 nan 0.000 0.451 18 G N -0.622 107.952 108.800 -0.378 0.000 2.341 18 G HA2 0.303 4.266 3.960 0.006 0.000 0.299 18 G HA3 0.303 4.266 3.960 0.006 0.000 0.299 18 G C -1.458 173.178 174.900 -0.439 0.000 1.274 18 G CA -0.964 43.681 45.100 -0.758 0.000 0.853 18 G HN -0.103 nan 8.290 nan 0.000 0.493 19 R N -0.410 119.869 120.500 -0.369 0.000 2.410 19 R HA 0.611 4.955 4.340 0.006 0.000 0.288 19 R C -0.198 175.980 176.300 -0.204 0.000 1.051 19 R CA -0.412 55.502 56.100 -0.309 0.000 1.021 19 R CB 1.134 31.326 30.300 -0.179 0.000 1.032 19 R HN 0.339 nan 8.270 nan 0.000 0.481 20 L N 3.473 124.572 121.223 -0.207 0.000 2.375 20 L HA 0.322 4.666 4.340 0.006 0.000 0.268 20 L C -1.390 175.430 176.870 -0.084 0.000 1.058 20 L CA -2.137 52.640 54.840 -0.105 0.000 0.803 20 L CB 1.277 43.298 42.059 -0.064 0.000 1.212 20 L HN 0.375 nan 8.230 nan 0.000 0.451 21 P HA -0.129 nan 4.420 nan 0.000 0.216 21 P C 1.187 178.476 177.300 -0.018 0.000 1.150 21 P CA 1.033 64.115 63.100 -0.031 0.000 0.837 21 P CB 0.146 31.831 31.700 -0.025 0.000 0.786 22 S N -1.362 114.326 115.700 -0.019 0.000 2.571 22 S HA 0.050 4.524 4.470 0.006 0.000 0.245 22 S C 1.855 176.524 174.600 0.116 0.000 0.976 22 S CA 1.092 59.294 58.200 0.004 0.000 0.954 22 S CB -1.262 61.893 63.200 -0.074 0.000 0.756 22 S HN 0.416 nan 8.310 nan 0.000 0.535 23 G N 0.023 108.858 108.800 0.058 0.000 2.417 23 G HA2 -0.343 3.621 3.960 0.006 0.000 0.233 23 G HA3 -0.343 3.621 3.960 0.006 0.000 0.233 23 G C 0.233 175.115 174.900 -0.030 0.000 1.103 23 G CA 0.296 45.422 45.100 0.042 0.000 0.647 23 G HN 0.481 nan 8.290 nan 0.000 0.512 24 Y N 1.022 121.220 120.300 -0.169 0.000 2.158 24 Y HA 0.563 5.115 4.550 0.004 0.000 0.365 24 Y C 1.299 176.989 175.900 -0.349 0.000 1.301 24 Y CA 0.486 58.479 58.100 -0.179 0.000 1.735 24 Y CB 0.218 38.607 38.460 -0.119 0.000 1.509 24 Y HN 0.412 nan 8.280 nan 0.000 0.657 25 H N -1.322 117.734 119.070 -0.024 0.000 2.717 25 H HA 0.287 4.846 4.556 0.005 0.000 0.366 25 H C -1.010 174.326 175.328 0.013 0.000 1.132 25 H CA -0.994 55.038 56.048 -0.027 0.000 1.180 25 H CB 1.347 31.119 29.762 0.016 0.000 1.678 25 H HN 0.449 nan 8.280 nan 0.000 0.537 26 E N 2.911 123.172 120.200 0.101 0.000 2.289 26 E HA 0.358 4.711 4.350 0.006 0.000 0.278 26 E C -0.562 176.120 176.600 0.136 0.000 1.032 26 E CA -0.423 56.031 56.400 0.089 0.000 0.854 26 E CB 0.757 30.477 29.700 0.034 0.000 1.046 26 E HN 0.542 nan 8.360 nan 0.000 0.409 27 I N 0.379 121.041 120.570 0.155 0.000 3.042 27 I HA 0.512 4.686 4.170 0.006 0.000 0.310 27 I C -1.700 174.517 176.117 0.167 0.000 1.117 27 I CA -1.212 60.203 61.300 0.192 0.000 1.003 27 I CB 1.510 39.644 38.000 0.224 0.000 1.228 27 I HN 0.261 nan 8.210 nan 0.000 0.443 28 L N 1.999 123.355 121.223 0.222 0.000 2.365 28 L HA 0.792 5.136 4.340 0.006 0.000 0.273 28 L C -0.224 176.799 176.870 0.255 0.000 1.000 28 L CA -0.053 54.910 54.840 0.206 0.000 0.819 28 L CB 1.665 43.837 42.059 0.188 0.000 1.284 28 L HN 0.932 nan 8.230 nan 0.000 0.418 29 T N 2.871 117.471 114.554 0.076 0.000 2.840 29 T HA 0.580 4.934 4.350 0.006 0.000 0.317 29 T C -1.978 172.597 174.700 -0.209 0.000 1.401 29 T CA -0.392 61.658 62.100 -0.084 0.000 1.028 29 T CB 1.151 69.804 68.868 -0.360 0.000 1.317 29 T HN 0.396 nan 8.240 nan 0.000 0.495 30 L N 4.523 125.622 121.223 -0.207 0.000 2.295 30 L HA 0.612 4.956 4.340 0.006 0.000 0.281 30 L C -1.433 175.241 176.870 -0.327 0.000 1.018 30 L CA -0.483 54.241 54.840 -0.192 0.000 0.841 30 L CB 0.163 42.203 42.059 -0.031 0.000 1.218 30 L HN 0.642 nan 8.230 nan 0.000 0.424 31 Y N 3.187 123.327 120.300 -0.268 0.000 2.359 31 Y HA 0.500 5.054 4.550 0.006 0.000 0.330 31 Y C 0.387 176.063 175.900 -0.373 0.000 1.143 31 Y CA 0.069 57.824 58.100 -0.576 0.000 1.318 31 Y CB 0.786 38.409 38.460 -1.395 0.000 1.234 31 Y HN 0.572 nan 8.280 nan 0.000 0.522 32 Q N 2.770 122.487 119.800 -0.138 0.000 2.292 32 Q HA 0.226 4.570 4.340 0.006 0.000 0.270 32 Q C -0.982 175.076 176.000 0.097 0.000 1.024 32 Q CA -0.646 55.167 55.803 0.018 0.000 0.768 32 Q CB 1.326 30.049 28.738 -0.025 0.000 1.250 32 Q HN 0.684 nan 8.270 nan 0.000 0.447 33 E N 4.225 124.602 120.200 0.295 0.000 2.384 33 E HA 0.250 4.603 4.350 0.006 0.000 0.266 33 E C -0.581 176.093 176.600 0.123 0.000 1.012 33 E CA -0.138 56.430 56.400 0.281 0.000 0.901 33 E CB 0.465 30.311 29.700 0.244 0.000 0.967 33 E HN 0.695 nan 8.360 nan 0.000 0.435 34 I N 1.437 122.055 120.570 0.080 0.000 2.646 34 I HA 0.454 4.628 4.170 0.006 0.000 0.299 34 I C -2.348 173.697 176.117 -0.121 0.000 1.036 34 I CA -2.893 58.404 61.300 -0.006 0.000 1.074 34 I CB 2.248 40.234 38.000 -0.024 0.000 1.258 34 I HN 0.267 nan 8.210 nan 0.000 0.430 35 P HA 0.122 nan 4.420 nan 0.000 0.231 35 P C -1.028 176.035 177.300 -0.396 0.000 1.756 35 P CA 0.435 63.378 63.100 -0.261 0.000 0.990 35 P CB -0.695 31.035 31.700 0.050 0.000 1.973 36 F N 2.912 122.317 119.950 -0.908 0.000 2.617 36 F HA 0.455 4.985 4.527 0.006 0.000 0.325 36 F C -1.789 173.667 175.800 -0.574 0.000 1.179 36 F CA -1.953 55.739 58.000 -0.514 0.000 0.965 36 F CB 1.114 39.963 39.000 -0.251 0.000 1.232 36 F HN -0.092 nan 8.300 nan 0.000 0.461 37 Y N 3.019 123.209 120.300 -0.183 0.000 2.462 37 Y HA 0.447 5.001 4.550 0.006 0.000 0.346 37 Y C -0.247 175.477 175.900 -0.293 0.000 0.976 37 Y CA -1.163 56.804 58.100 -0.222 0.000 1.044 37 Y CB 1.328 39.739 38.460 -0.082 0.000 1.230 37 Y HN 0.378 nan 8.280 nan 0.000 0.455 38 D N 2.373 122.704 120.400 -0.114 0.000 2.255 38 D HA 0.125 4.769 4.640 0.006 0.000 0.249 38 D C -0.309 175.972 176.300 -0.032 0.000 1.078 38 D CA -0.341 53.605 54.000 -0.091 0.000 0.896 38 D CB 1.005 41.724 40.800 -0.134 0.000 1.194 38 D HN 0.533 nan 8.370 nan 0.000 0.429 39 E N 2.221 122.413 120.200 -0.013 0.000 2.156 39 E HA 0.372 4.725 4.350 0.006 0.000 0.279 39 E C -0.422 176.125 176.600 -0.088 0.000 0.965 39 E CA -0.543 55.807 56.400 -0.084 0.000 0.789 39 E CB 1.406 31.061 29.700 -0.075 0.000 1.098 39 E HN 0.346 nan 8.360 nan 0.000 0.397 40 I N 3.125 123.566 120.570 -0.214 0.000 2.378 40 I HA 0.272 4.445 4.170 0.006 0.000 0.291 40 I C -0.864 175.101 176.117 -0.254 0.000 0.992 40 I CA -1.150 60.077 61.300 -0.121 0.000 1.154 40 I CB 0.773 38.715 38.000 -0.098 0.000 1.315 40 I HN 0.428 nan 8.210 nan 0.000 0.448 41 Y N 6.415 126.765 120.300 0.084 0.000 2.335 41 Y HA 0.547 5.100 4.550 0.006 0.000 0.339 41 Y C 0.079 176.027 175.900 0.081 0.000 0.987 41 Y CA -0.485 57.661 58.100 0.077 0.000 1.140 41 Y CB 1.368 39.882 38.460 0.090 0.000 1.173 41 Y HN 0.365 nan 8.280 nan 0.000 0.486 42 I N 4.731 125.393 120.570 0.153 0.000 2.406 42 I HA 0.516 4.689 4.170 0.006 0.000 0.290 42 I C -0.320 175.911 176.117 0.191 0.000 0.999 42 I CA -0.717 60.658 61.300 0.125 0.000 1.124 42 I CB 1.590 39.575 38.000 -0.024 0.000 1.289 42 I HN 0.497 nan 8.210 nan 0.000 0.441 43 R N 4.517 125.164 120.500 0.246 0.000 2.725 43 R HA 0.420 4.764 4.340 0.006 0.000 0.277 43 R C -1.042 175.403 176.300 0.241 0.000 0.987 43 R CA -0.820 55.412 56.100 0.221 0.000 0.901 43 R CB 2.285 32.673 30.300 0.147 0.000 1.207 43 R HN 0.606 nan 8.270 nan 0.000 0.463 44 E N 0.664 120.945 120.200 0.135 0.000 2.344 44 E HA 0.414 4.768 4.350 0.006 0.000 0.270 44 E C 0.094 176.661 176.600 -0.055 0.000 1.021 44 E CA 0.172 56.522 56.400 -0.084 0.000 0.887 44 E CB 1.291 30.936 29.700 -0.092 0.000 0.997 44 E HN 0.791 nan 8.360 nan 0.000 0.429 45 G N 0.840 109.574 108.800 -0.109 0.000 2.333 45 G HA2 0.090 4.054 3.960 0.006 0.000 0.288 45 G HA3 0.090 4.054 3.960 0.006 0.000 0.288 45 G C -1.075 173.804 174.900 -0.035 0.000 1.286 45 G CA -1.017 44.056 45.100 -0.045 0.000 0.865 45 G HN 0.357 nan 8.290 nan 0.000 0.506 46 V N 1.086 121.001 119.914 0.001 0.000 2.585 46 V HA 0.251 4.375 4.120 0.006 0.000 0.296 46 V C 1.134 177.264 176.094 0.059 0.000 1.035 46 V CA -0.251 62.062 62.300 0.020 0.000 1.084 46 V CB 1.070 32.910 31.823 0.028 0.000 0.953 46 V HN 0.760 nan 8.190 nan 0.000 0.483 47 L N 6.532 127.800 121.223 0.074 0.000 2.667 47 L HA 0.089 4.433 4.340 0.006 0.000 0.278 47 L C 0.351 177.336 176.870 0.192 0.000 1.217 47 L CA 1.344 56.264 54.840 0.133 0.000 0.935 47 L CB -0.433 41.698 42.059 0.120 0.000 1.193 47 L HN 0.769 nan 8.230 nan 0.000 0.493 48 R N 3.115 123.732 120.500 0.195 0.000 2.536 48 R HA 0.587 4.931 4.340 0.006 0.000 0.269 48 R C -2.032 174.356 176.300 0.146 0.000 1.113 48 R CA -0.655 55.533 56.100 0.146 0.000 0.948 48 R CB 1.638 32.000 30.300 0.104 0.000 1.237 48 R HN 0.380 nan 8.270 nan 0.000 0.441 49 V N 3.774 123.741 119.914 0.089 0.000 2.380 49 V HA 0.428 4.552 4.120 0.006 0.000 0.286 49 V C -0.362 175.696 176.094 -0.059 0.000 1.015 49 V CA -0.710 61.618 62.300 0.047 0.000 0.834 49 V CB 1.441 33.330 31.823 0.109 0.000 1.009 49 V HN 0.643 nan 8.190 nan 0.000 0.428 50 E N 2.245 122.383 120.200 -0.102 0.000 2.263 50 E HA 0.751 5.105 4.350 0.006 0.000 0.264 50 E C -0.395 175.839 176.600 -0.610 0.000 0.923 50 E CA -0.209 56.045 56.400 -0.242 0.000 0.802 50 E CB 2.882 32.543 29.700 -0.065 0.000 1.228 50 E HN 0.795 nan 8.360 nan 0.000 0.417 51 T N -1.242 112.954 114.554 -0.596 0.000 2.887 51 T HA 0.269 4.622 4.350 0.006 0.000 0.292 51 T C 0.681 175.077 174.700 -0.506 0.000 1.087 51 T CA -0.811 60.890 62.100 -0.665 0.000 1.009 51 T CB 0.924 69.612 68.868 -0.301 0.000 1.203 51 T HN 0.434 nan 8.240 nan 0.000 0.518 52 N N 0.686 119.227 118.700 -0.265 0.000 2.449 52 N HA 0.039 4.783 4.740 0.006 0.000 0.191 52 N C 1.148 176.673 175.510 0.024 0.000 1.161 52 N CA 0.310 53.399 53.050 0.065 0.000 0.863 52 N CB -0.443 38.159 38.487 0.192 0.000 0.980 52 N HN 0.891 nan 8.380 nan 0.000 0.458 53 I N -5.985 114.563 120.570 -0.037 0.000 4.102 53 I HA 0.505 4.679 4.170 0.006 0.000 0.325 53 I C 0.628 176.728 176.117 -0.028 0.000 1.471 53 I CA -0.354 60.934 61.300 -0.019 0.000 1.133 53 I CB 0.355 38.344 38.000 -0.019 0.000 1.184 53 I HN -0.058 nan 8.210 nan 0.000 0.451 54 G N 2.829 111.604 108.800 -0.042 0.000 2.212 54 G HA2 -0.231 3.733 3.960 0.006 0.000 0.255 54 G HA3 -0.231 3.733 3.960 0.006 0.000 0.255 54 G C -0.149 174.724 174.900 -0.044 0.000 1.062 54 G CA 0.024 45.103 45.100 -0.035 0.000 0.815 54 G HN 0.486 nan 8.290 nan 0.000 0.497 55 I N 1.264 121.796 120.570 -0.063 0.000 2.471 55 I HA 0.251 4.424 4.170 0.006 0.000 0.286 55 I C -1.453 174.623 176.117 -0.068 0.000 1.079 55 I CA -2.041 59.224 61.300 -0.058 0.000 1.398 55 I CB 0.873 38.835 38.000 -0.064 0.000 1.403 55 I HN -0.058 nan 8.210 nan 0.000 0.530 56 P HA -0.024 nan 4.420 nan 0.000 0.265 56 P C 0.358 177.592 177.300 -0.109 0.000 1.193 56 P CA -0.099 62.956 63.100 -0.074 0.000 0.765 56 P CB 0.593 32.262 31.700 -0.052 0.000 0.823 57 Q N 2.181 121.874 119.800 -0.178 0.000 2.112 57 Q HA -0.255 4.089 4.340 0.006 0.000 0.206 57 Q C 1.260 177.043 176.000 -0.361 0.000 0.987 57 Q CA 1.515 57.123 55.803 -0.324 0.000 0.858 57 Q CB 0.023 28.468 28.738 -0.488 0.000 0.905 57 Q HN 0.420 nan 8.270 nan 0.000 0.420 58 E N 0.137 120.189 120.200 -0.246 0.000 2.338 58 E HA -0.150 4.204 4.350 0.006 0.000 0.197 58 E C 1.368 177.991 176.600 0.039 0.000 1.007 58 E CA 0.855 57.217 56.400 -0.064 0.000 0.849 58 E CB 0.115 29.799 29.700 -0.025 0.000 0.774 58 E HN 0.547 nan 8.360 nan 0.000 0.506 59 E N 0.442 120.642 120.200 -0.000 0.000 2.400 59 E HA 0.004 4.357 4.350 0.006 0.000 0.195 59 E C 0.758 177.379 176.600 0.035 0.000 1.012 59 E CA -0.278 56.136 56.400 0.023 0.000 0.875 59 E CB 0.179 29.881 29.700 0.003 0.000 0.859 59 E HN 0.023 nan 8.360 nan 0.000 0.498 60 N N 1.745 120.464 118.700 0.030 0.000 2.468 60 N HA -0.014 4.730 4.740 0.006 0.000 0.265 60 N C 1.046 176.605 175.510 0.081 0.000 1.199 60 N CA 0.098 53.169 53.050 0.036 0.000 0.928 60 N CB 0.912 39.408 38.487 0.015 0.000 1.059 60 N HN 0.108 nan 8.380 nan 0.000 0.467 61 L N 3.453 124.705 121.223 0.049 0.000 2.127 61 L HA -0.188 4.156 4.340 0.006 0.000 0.211 61 L C 2.125 179.027 176.870 0.054 0.000 1.089 61 L CA 0.816 55.687 54.840 0.051 0.000 0.757 61 L CB -0.275 41.802 42.059 0.031 0.000 0.899 61 L HN 0.407 nan 8.230 nan 0.000 0.434 62 V N -0.989 118.952 119.914 0.046 0.000 2.343 62 V HA -0.328 3.795 4.120 0.006 0.000 0.247 62 V C 2.234 178.378 176.094 0.083 0.000 1.051 62 V CA 1.870 64.196 62.300 0.043 0.000 1.036 62 V CB -0.681 31.153 31.823 0.019 0.000 0.654 62 V HN 0.366 nan 8.190 nan 0.000 0.451 63 Y N 1.169 121.468 120.300 -0.003 0.000 2.163 63 Y HA -0.197 4.357 4.550 0.006 0.000 0.288 63 Y C 2.547 178.461 175.900 0.024 0.000 1.136 63 Y CA 1.720 59.826 58.100 0.010 0.000 1.147 63 Y CB -0.202 38.261 38.460 0.005 0.000 0.987 63 Y HN 0.140 nan 8.280 nan 0.000 0.509 64 K N -0.627 119.842 120.400 0.116 0.000 2.044 64 K HA -0.197 4.127 4.320 0.006 0.000 0.210 64 K C 2.308 178.901 176.600 -0.013 0.000 1.049 64 K CA 1.415 57.726 56.287 0.040 0.000 0.927 64 K CB -0.820 31.726 32.500 0.077 0.000 0.713 64 K HN 0.499 nan 8.250 nan 0.000 0.443 65 G N 1.278 110.086 108.800 0.013 0.000 2.408 65 G HA2 -0.185 3.779 3.960 0.006 0.000 0.217 65 G HA3 -0.185 3.779 3.960 0.006 0.000 0.217 65 G C 1.491 176.420 174.900 0.047 0.000 1.150 65 G CA 0.388 45.508 45.100 0.033 0.000 0.776 65 G HN 0.098 nan 8.290 nan 0.000 0.542 66 L N -0.282 120.928 121.223 -0.021 0.000 2.240 66 L HA 0.101 4.444 4.340 0.006 0.000 0.211 66 L C 3.030 179.863 176.870 -0.061 0.000 1.106 66 L CA 0.246 55.066 54.840 -0.035 0.000 0.793 66 L CB -0.160 41.838 42.059 -0.102 0.000 0.927 66 L HN 0.032 nan 8.230 nan 0.000 0.446 67 R N 0.084 120.474 120.500 -0.184 0.000 2.090 67 R HA -0.141 4.203 4.340 0.006 0.000 0.228 67 R C 2.021 178.299 176.300 -0.036 0.000 1.110 67 R CA 0.949 56.949 56.100 -0.167 0.000 0.973 67 R CB -0.244 29.893 30.300 -0.271 0.000 0.869 67 R HN 0.262 nan 8.270 nan 0.000 0.440 68 E N 0.108 120.304 120.200 -0.007 0.000 2.208 68 E HA -0.085 4.269 4.350 0.006 0.000 0.193 68 E C 1.600 178.226 176.600 0.044 0.000 0.988 68 E CA 0.595 57.002 56.400 0.012 0.000 0.828 68 E CB -0.261 29.442 29.700 0.005 0.000 0.763 68 E HN 0.240 nan 8.360 nan 0.000 0.478 69 F N 1.171 121.091 119.950 -0.051 0.000 2.102 69 F HA -0.148 4.383 4.527 0.007 0.000 0.298 69 F C 1.991 177.773 175.800 -0.029 0.000 1.105 69 F CA 1.753 59.732 58.000 -0.035 0.000 1.239 69 F CB 0.090 39.070 39.000 -0.033 0.000 0.991 69 F HN 0.051 nan 8.300 nan 0.000 0.474 70 E N -0.175 120.190 120.200 0.276 0.000 2.058 70 E HA -0.283 4.071 4.350 0.006 0.000 0.194 70 E C 2.302 178.945 176.600 0.070 0.000 0.997 70 E CA 1.319 57.812 56.400 0.156 0.000 0.801 70 E CB -0.288 29.454 29.700 0.071 0.000 0.746 70 E HN 0.360 nan 8.360 nan 0.000 0.450 71 R N 0.664 121.184 120.500 0.034 0.000 2.070 71 R HA -0.124 4.220 4.340 0.006 0.000 0.233 71 R C 2.331 178.620 176.300 -0.018 0.000 1.137 71 R CA 1.350 57.453 56.100 0.003 0.000 0.945 71 R CB -0.162 30.135 30.300 -0.005 0.000 0.845 71 R HN 0.168 nan 8.270 nan 0.000 0.430 72 I N -0.411 120.130 120.570 -0.049 0.000 2.439 72 I HA -0.171 4.003 4.170 0.006 0.000 0.251 72 I C 1.495 177.552 176.117 -0.100 0.000 1.139 72 I CA 1.274 62.521 61.300 -0.088 0.000 1.438 72 I CB -0.003 37.915 38.000 -0.137 0.000 1.085 72 I HN 0.247 nan 8.210 nan 0.000 0.427 73 T N -1.060 113.432 114.554 -0.103 0.000 3.000 73 T HA 0.281 4.634 4.350 0.006 0.000 0.248 73 T C 1.513 176.215 174.700 0.003 0.000 1.034 73 T CA 0.694 62.745 62.100 -0.082 0.000 1.060 73 T CB 0.931 69.699 68.868 -0.166 0.000 0.983 73 T HN 0.518 nan 8.240 nan 0.000 0.482 74 G N 1.708 110.527 108.800 0.033 0.000 2.279 74 G HA2 -0.204 3.760 3.960 0.006 0.000 0.223 74 G HA3 -0.204 3.760 3.960 0.006 0.000 0.223 74 G C 0.149 175.084 174.900 0.059 0.000 1.015 74 G CA -0.277 44.844 45.100 0.037 0.000 0.621 74 G HN 0.535 nan 8.290 nan 0.000 0.506 75 I N 1.911 122.541 120.570 0.100 0.000 2.634 75 I HA 0.314 4.488 4.170 0.006 0.000 0.284 75 I C 0.235 176.407 176.117 0.092 0.000 1.124 75 I CA -0.135 61.226 61.300 0.102 0.000 1.417 75 I CB 0.717 38.806 38.000 0.148 0.000 1.396 75 I HN -0.014 nan 8.210 nan 0.000 0.571 76 E N 6.128 126.355 120.200 0.046 0.000 2.115 76 E HA 0.305 4.659 4.350 0.006 0.000 0.282 76 E C -0.525 176.074 176.600 -0.001 0.000 0.987 76 E CA -0.682 55.732 56.400 0.023 0.000 0.797 76 E CB 1.434 31.140 29.700 0.009 0.000 1.086 76 E HN 0.316 nan 8.360 nan 0.000 0.397 77 I N 2.925 123.491 120.570 -0.006 0.000 2.436 77 I HA 0.048 4.221 4.170 0.006 0.000 0.289 77 I C 0.261 176.361 176.117 -0.028 0.000 1.083 77 I CA -0.235 61.057 61.300 -0.012 0.000 1.372 77 I CB -0.488 37.489 38.000 -0.038 0.000 1.408 77 I HN 0.188 nan 8.210 nan 0.000 0.516 78 N N 6.646 125.260 118.700 -0.144 0.000 3.234 78 N HA 0.303 5.046 4.740 0.006 0.000 0.272 78 N C -1.341 173.902 175.510 -0.445 0.000 1.254 78 N CA -0.143 52.766 53.050 -0.236 0.000 1.087 78 N CB 0.144 38.481 38.487 -0.250 0.000 1.356 78 N HN 0.329 nan 8.380 nan 0.000 0.511 79 Y N -0.794 119.496 120.300 -0.018 0.000 2.442 79 Y HA 0.392 4.945 4.550 0.006 0.000 0.344 79 Y C 0.062 175.980 175.900 0.030 0.000 0.976 79 Y CA -1.113 56.985 58.100 -0.003 0.000 1.040 79 Y CB 1.920 40.359 38.460 -0.035 0.000 1.228 79 Y HN 0.018 nan 8.280 nan 0.000 0.451 80 S N 4.882 120.707 115.700 0.208 0.000 2.423 80 S HA 0.552 5.026 4.470 0.006 0.000 0.317 80 S C -0.916 173.798 174.600 0.190 0.000 1.065 80 S CA -0.635 57.664 58.200 0.166 0.000 1.111 80 S CB -0.427 62.847 63.200 0.125 0.000 0.968 80 S HN 0.442 nan 8.310 nan 0.000 0.474 81 I N 5.642 126.314 120.570 0.171 0.000 2.321 81 I HA 0.398 4.572 4.170 0.006 0.000 0.291 81 I C -0.475 175.757 176.117 0.191 0.000 0.998 81 I CA -0.636 60.757 61.300 0.154 0.000 1.227 81 I CB 0.549 38.601 38.000 0.087 0.000 1.368 81 I HN 0.611 nan 8.210 nan 0.000 0.466 82 F N 7.408 127.417 119.950 0.098 0.000 2.449 82 F HA 0.583 5.114 4.527 0.007 0.000 0.342 82 F C -0.272 175.597 175.800 0.115 0.000 1.127 82 F CA -0.624 57.432 58.000 0.094 0.000 0.975 82 F CB 1.221 40.271 39.000 0.085 0.000 1.146 82 F HN 0.252 nan 8.300 nan 0.000 0.444 83 I N 5.789 126.191 120.570 -0.279 0.000 2.355 83 I HA 0.279 4.452 4.170 0.006 0.000 0.288 83 I C -0.716 175.316 176.117 -0.141 0.000 0.999 83 I CA -0.685 60.541 61.300 -0.124 0.000 1.163 83 I CB 1.564 39.471 38.000 -0.155 0.000 1.316 83 I HN 0.478 nan 8.210 nan 0.000 0.454 84 Q N 6.336 126.213 119.800 0.128 0.000 2.337 84 Q HA 0.258 4.602 4.340 0.006 0.000 0.255 84 Q C -0.695 175.326 176.000 0.035 0.000 0.997 84 Q CA -0.641 55.256 55.803 0.156 0.000 0.925 84 Q CB 1.192 30.091 28.738 0.268 0.000 1.212 84 Q HN 0.315 nan 8.270 nan 0.000 0.436 85 K N 3.127 123.522 120.400 -0.009 0.000 2.231 85 K HA 0.171 4.494 4.320 0.006 0.000 0.275 85 K C 0.072 176.652 176.600 -0.035 0.000 1.105 85 K CA -0.141 56.114 56.287 -0.053 0.000 0.931 85 K CB 0.532 32.991 32.500 -0.068 0.000 1.296 85 K HN 0.537 nan 8.250 nan 0.000 0.446 86 N N 1.506 120.159 118.700 -0.079 0.000 2.368 86 N HA 0.031 4.775 4.740 0.006 0.000 0.176 86 N C 0.551 175.976 175.510 -0.141 0.000 1.021 86 N CA 0.460 53.475 53.050 -0.058 0.000 0.888 86 N CB 0.467 38.916 38.487 -0.064 0.000 0.995 86 N HN 0.425 nan 8.380 nan 0.000 0.437 87 I N 3.409 123.772 120.570 -0.344 0.000 2.308 87 I HA 0.185 4.359 4.170 0.006 0.000 0.293 87 I C -2.308 173.755 176.117 -0.089 0.000 1.078 87 I CA -1.745 59.364 61.300 -0.318 0.000 1.292 87 I CB 0.860 38.607 38.000 -0.421 0.000 1.423 87 I HN -0.252 nan 8.210 nan 0.000 0.493 88 P HA 0.225 nan 4.420 nan 0.000 0.275 88 P C -2.460 174.838 177.300 -0.004 0.000 1.227 88 P CA -1.275 61.835 63.100 0.016 0.000 0.781 88 P CB -0.028 31.702 31.700 0.050 0.000 0.906 89 P HA 0.165 nan 4.420 nan 0.000 0.271 89 P C 0.892 178.181 177.300 -0.019 0.000 1.218 89 P CA 0.616 63.706 63.100 -0.018 0.000 0.780 89 P CB 0.285 31.972 31.700 -0.021 0.000 0.901 90 G N 1.681 110.470 108.800 -0.019 0.000 2.143 90 G HA2 -0.245 3.719 3.960 0.006 0.000 0.249 90 G HA3 -0.245 3.719 3.960 0.006 0.000 0.249 90 G C 0.845 175.713 174.900 -0.054 0.000 0.981 90 G CA 0.250 45.322 45.100 -0.047 0.000 0.665 90 G HN 0.731 nan 8.290 nan 0.000 0.528 91 A N -0.148 122.664 122.820 -0.013 0.000 2.238 91 A HA 0.599 4.923 4.320 0.006 0.000 0.210 91 A C 2.414 180.013 177.584 0.025 0.000 1.179 91 A CA 1.628 53.667 52.037 0.004 0.000 0.827 91 A CB -0.311 18.715 19.000 0.043 0.000 0.856 91 A HN 2.390 nan 8.150 nan 0.000 0.488 92 G N -0.794 108.025 108.800 0.031 0.000 2.176 92 G HA2 -0.225 3.738 3.960 0.006 0.000 0.252 92 G HA3 -0.225 3.738 3.960 0.006 0.000 0.252 92 G C 0.388 175.339 174.900 0.085 0.000 1.024 92 G CA 0.569 45.701 45.100 0.054 0.000 0.755 92 G HN 0.609 nan 8.290 nan 0.000 0.507 93 L N -0.606 120.674 121.223 0.095 0.000 2.959 93 L HA 0.463 4.807 4.340 0.006 0.000 0.259 93 L C 1.932 178.905 176.870 0.171 0.000 1.185 93 L CA 0.185 55.100 54.840 0.126 0.000 0.998 93 L CB 0.364 42.501 42.059 0.131 0.000 1.337 93 L HN 0.836 nan 8.230 nan 0.000 0.555 94 G N 0.672 109.573 108.800 0.168 0.000 2.225 94 G HA2 -0.307 3.656 3.960 0.006 0.000 0.267 94 G HA3 -0.307 3.656 3.960 0.006 0.000 0.267 94 G C 1.020 175.900 174.900 -0.032 0.000 1.024 94 G CA 0.383 45.614 45.100 0.217 0.000 0.784 94 G HN 0.498 nan 8.290 nan 0.000 0.507 95 G N 0.381 109.133 108.800 -0.081 0.000 2.459 95 G HA2 0.068 4.031 3.960 0.006 0.000 0.217 95 G HA3 0.068 4.031 3.960 0.006 0.000 0.217 95 G C 1.861 176.634 174.900 -0.212 0.000 1.183 95 G CA 1.653 46.638 45.100 -0.192 0.000 0.776 95 G HN 1.433 nan 8.290 nan 0.000 0.552 96 G N 0.307 109.036 108.800 -0.118 0.000 2.422 96 G HA2 -0.105 3.859 3.960 0.006 0.000 0.218 96 G HA3 -0.105 3.859 3.960 0.006 0.000 0.218 96 G C 2.111 176.949 174.900 -0.103 0.000 1.146 96 G CA 1.444 46.489 45.100 -0.092 0.000 0.769 96 G HN 0.445 nan 8.290 nan 0.000 0.547 97 S N 0.217 115.864 115.700 -0.090 0.000 2.406 97 S HA -0.055 4.418 4.470 0.006 0.000 0.228 97 S C 2.495 176.954 174.600 -0.234 0.000 1.020 97 S CA 1.117 59.303 58.200 -0.025 0.000 0.965 97 S CB -0.129 63.188 63.200 0.195 0.000 0.798 97 S HN 0.403 nan 8.310 nan 0.000 0.488 98 S N 2.131 117.368 115.700 -0.772 0.000 2.345 98 S HA -0.118 4.355 4.470 0.006 0.000 0.220 98 S C 1.671 176.010 174.600 -0.435 0.000 1.031 98 S CA 1.345 58.867 58.200 -1.130 0.000 0.996 98 S CB -0.656 61.695 63.200 -1.416 0.000 0.882 98 S HN 0.598 nan 8.310 nan 0.000 0.445 99 N N 0.892 119.405 118.700 -0.312 0.000 2.021 99 N HA -0.206 4.538 4.740 0.006 0.000 0.198 99 N C 1.756 177.196 175.510 -0.116 0.000 1.041 99 N CA 1.636 54.580 53.050 -0.178 0.000 0.862 99 N CB -0.432 37.971 38.487 -0.141 0.000 1.048 99 N HN 0.289 nan 8.380 nan 0.000 0.427 100 L N 1.354 122.524 121.223 -0.088 0.000 1.971 100 L HA -0.210 4.133 4.340 0.006 0.000 0.215 100 L C 2.255 179.114 176.870 -0.017 0.000 1.072 100 L CA 2.021 56.843 54.840 -0.031 0.000 0.758 100 L CB -1.004 41.055 42.059 0.000 0.000 0.889 100 L HN 0.174 nan 8.230 nan 0.000 0.433 101 A N -0.691 122.122 122.820 -0.011 0.000 1.865 101 A HA -0.207 4.116 4.320 0.006 0.000 0.217 101 A C 2.364 179.944 177.584 -0.007 0.000 1.191 101 A CA 3.145 55.196 52.037 0.023 0.000 0.623 101 A CB -1.579 17.483 19.000 0.102 0.000 0.826 101 A HN 0.666 nan 8.150 nan 0.000 0.444 102 V N -2.274 117.613 119.914 -0.046 0.000 2.427 102 V HA -0.138 3.986 4.120 0.006 0.000 0.248 102 V C 2.146 178.199 176.094 -0.069 0.000 1.051 102 V CA 2.181 64.447 62.300 -0.055 0.000 1.048 102 V CB -1.121 30.658 31.823 -0.072 0.000 0.666 102 V HN 0.212 nan 8.190 nan 0.000 0.456 103 V N -0.041 119.828 119.914 -0.075 0.000 2.323 103 V HA -0.120 4.003 4.120 0.006 0.000 0.244 103 V C 2.596 178.635 176.094 -0.092 0.000 1.041 103 V CA 2.102 64.346 62.300 -0.093 0.000 1.025 103 V CB -0.614 31.161 31.823 -0.081 0.000 0.656 103 V HN 0.469 nan 8.190 nan 0.000 0.451 104 L N 0.019 121.221 121.223 -0.035 0.000 2.141 104 L HA -0.126 4.217 4.340 0.006 0.000 0.209 104 L C 2.429 179.331 176.870 0.053 0.000 1.094 104 L CA 1.799 56.655 54.840 0.026 0.000 0.763 104 L CB -0.701 41.421 42.059 0.106 0.000 0.908 104 L HN 0.266 nan 8.230 nan 0.000 0.437 105 K N -0.313 120.099 120.400 0.018 0.000 2.057 105 K HA -0.253 4.071 4.320 0.006 0.000 0.207 105 K C 2.238 178.823 176.600 -0.025 0.000 1.049 105 K CA 1.440 57.735 56.287 0.013 0.000 0.931 105 K CB 0.104 32.601 32.500 -0.005 0.000 0.714 105 K HN 0.016 nan 8.250 nan 0.000 0.440 106 K N 0.521 120.875 120.400 -0.077 0.000 2.001 106 K HA -0.065 4.258 4.320 0.006 0.000 0.208 106 K C 1.877 178.363 176.600 -0.189 0.000 1.048 106 K CA 1.292 57.504 56.287 -0.124 0.000 0.932 106 K CB -0.358 32.051 32.500 -0.151 0.000 0.715 106 K HN -0.032 nan 8.250 nan 0.000 0.437 107 V N 1.634 121.384 119.914 -0.275 0.000 2.324 107 V HA -0.296 3.828 4.120 0.006 0.000 0.250 107 V C 2.163 178.090 176.094 -0.278 0.000 1.060 107 V CA 2.238 64.284 62.300 -0.424 0.000 1.042 107 V CB -0.825 30.688 31.823 -0.516 0.000 0.650 107 V HN 0.514 nan 8.190 nan 0.000 0.450 108 N N 0.219 118.860 118.700 -0.099 0.000 2.069 108 N HA -0.218 4.526 4.740 0.006 0.000 0.191 108 N C 1.817 177.372 175.510 0.074 0.000 1.031 108 N CA 2.087 55.230 53.050 0.156 0.000 0.852 108 N CB -0.163 38.497 38.487 0.289 0.000 1.018 108 N HN 0.592 nan 8.380 nan 0.000 0.423 109 E N -0.219 119.986 120.200 0.009 0.000 2.077 109 E HA -0.120 4.234 4.350 0.006 0.000 0.193 109 E C 1.952 178.545 176.600 -0.011 0.000 0.989 109 E CA 0.835 57.234 56.400 -0.002 0.000 0.800 109 E CB -0.152 29.535 29.700 -0.022 0.000 0.746 109 E HN 0.397 nan 8.360 nan 0.000 0.452 110 L N 0.502 121.695 121.223 -0.050 0.000 2.265 110 L HA -0.145 4.199 4.340 0.006 0.000 0.215 110 L C 1.621 178.511 176.870 0.033 0.000 1.117 110 L CA 0.672 55.495 54.840 -0.028 0.000 0.782 110 L CB -0.062 41.934 42.059 -0.104 0.000 0.914 110 L HN 0.156 nan 8.230 nan 0.000 0.441 111 L N -0.586 120.657 121.223 0.033 0.000 2.791 111 L HA 0.285 4.629 4.340 0.006 0.000 0.239 111 L C 1.185 178.095 176.870 0.067 0.000 1.203 111 L CA 0.078 54.958 54.840 0.066 0.000 1.002 111 L CB -0.012 42.096 42.059 0.081 0.000 1.295 111 L HN 0.301 nan 8.230 nan 0.000 0.504 112 G N -0.504 108.324 108.800 0.046 0.000 2.176 112 G HA2 -0.324 3.640 3.960 0.006 0.000 0.252 112 G HA3 -0.324 3.640 3.960 0.006 0.000 0.252 112 G C 0.535 175.463 174.900 0.046 0.000 1.024 112 G CA 0.242 45.365 45.100 0.038 0.000 0.755 112 G HN 0.333 nan 8.290 nan 0.000 0.507 113 S N -1.110 114.628 115.700 0.062 0.000 3.711 113 S HA -0.176 4.297 4.470 0.006 0.000 0.374 113 S C 0.060 174.695 174.600 0.059 0.000 0.969 113 S CA 0.825 59.063 58.200 0.063 0.000 1.198 113 S CB -0.695 62.525 63.200 0.032 0.000 0.903 113 S HN 0.740 nan 8.310 nan 0.000 0.493 114 P HA -0.074 nan 4.420 nan 0.000 0.216 114 P C 0.535 177.821 177.300 -0.023 0.000 1.153 114 P CA 1.078 64.205 63.100 0.045 0.000 0.858 114 P CB 0.072 31.828 31.700 0.092 0.000 0.789 115 L N -0.433 120.761 121.223 -0.048 0.000 2.334 115 L HA 0.231 4.575 4.340 0.006 0.000 0.277 115 L C 0.800 177.645 176.870 -0.043 0.000 1.075 115 L CA -0.621 54.159 54.840 -0.100 0.000 0.804 115 L CB 1.230 43.164 42.059 -0.208 0.000 1.174 115 L HN -0.159 nan 8.230 nan 0.000 0.438 116 S N 0.153 115.825 115.700 -0.047 0.000 2.652 116 S HA 0.070 4.544 4.470 0.006 0.000 0.270 116 S C 1.039 175.622 174.600 -0.028 0.000 1.243 116 S CA -0.695 57.488 58.200 -0.029 0.000 0.999 116 S CB 1.348 64.531 63.200 -0.028 0.000 0.973 116 S HN 0.770 nan 8.310 nan 0.000 0.544 117 E N 0.980 121.169 120.200 -0.019 0.000 2.209 117 E HA -0.276 4.078 4.350 0.006 0.000 0.196 117 E C 1.470 178.058 176.600 -0.021 0.000 0.993 117 E CA 1.597 57.986 56.400 -0.017 0.000 0.819 117 E CB -0.116 29.575 29.700 -0.016 0.000 0.745 117 E HN 0.669 nan 8.360 nan 0.000 0.477 118 E N 1.573 121.759 120.200 -0.024 0.000 2.072 118 E HA -0.176 4.177 4.350 0.006 0.000 0.190 118 E C 1.796 178.377 176.600 -0.033 0.000 0.982 118 E CA 1.668 58.053 56.400 -0.025 0.000 0.803 118 E CB 0.027 29.713 29.700 -0.023 0.000 0.755 118 E HN 0.479 nan 8.360 nan 0.000 0.453 119 E N -0.166 120.007 120.200 -0.045 0.000 2.072 119 E HA -0.112 4.241 4.350 0.006 0.000 0.190 119 E C 2.041 178.599 176.600 -0.070 0.000 0.982 119 E CA 0.850 57.211 56.400 -0.064 0.000 0.803 119 E CB -0.158 29.490 29.700 -0.087 0.000 0.755 119 E HN 0.216 nan 8.360 nan 0.000 0.453 120 L N 1.478 122.665 121.223 -0.059 0.000 2.083 120 L HA -0.165 4.179 4.340 0.006 0.000 0.209 120 L C 2.312 179.171 176.870 -0.019 0.000 1.083 120 L CA 1.686 56.502 54.840 -0.039 0.000 0.752 120 L CB -0.228 41.826 42.059 -0.009 0.000 0.899 120 L HN -0.065 nan 8.230 nan 0.000 0.433 121 R N -0.854 119.636 120.500 -0.018 0.000 2.096 121 R HA -0.216 4.127 4.340 0.006 0.000 0.235 121 R C 2.216 178.509 176.300 -0.010 0.000 1.127 121 R CA 1.597 57.691 56.100 -0.010 0.000 0.968 121 R CB -0.076 30.217 30.300 -0.012 0.000 0.861 121 R HN 0.388 nan 8.270 nan 0.000 0.440 122 E N 0.594 120.779 120.200 -0.023 0.000 2.107 122 E HA -0.122 4.232 4.350 0.006 0.000 0.191 122 E C 1.868 178.452 176.600 -0.027 0.000 0.982 122 E CA 0.781 57.165 56.400 -0.027 0.000 0.809 122 E CB -0.188 29.489 29.700 -0.037 0.000 0.756 122 E HN 0.301 nan 8.360 nan 0.000 0.459 123 L N -0.001 121.200 121.223 -0.036 0.000 1.994 123 L HA -0.150 4.193 4.340 0.006 0.000 0.208 123 L C 2.398 179.269 176.870 0.001 0.000 1.071 123 L CA 1.765 56.586 54.840 -0.032 0.000 0.745 123 L CB -0.332 41.691 42.059 -0.060 0.000 0.892 123 L HN 0.289 nan 8.230 nan 0.000 0.431 124 V N -3.164 116.759 119.914 0.015 0.000 2.548 124 V HA -0.005 4.119 4.120 0.006 0.000 0.249 124 V C 2.262 178.379 176.094 0.038 0.000 1.055 124 V CA 1.481 63.802 62.300 0.035 0.000 1.065 124 V CB -1.426 30.425 31.823 0.047 0.000 0.681 124 V HN 0.424 nan 8.190 nan 0.000 0.462 125 G N 1.042 109.858 108.800 0.026 0.000 2.443 125 G HA2 -0.206 3.758 3.960 0.006 0.000 0.219 125 G HA3 -0.206 3.758 3.960 0.006 0.000 0.219 125 G C 1.775 176.686 174.900 0.018 0.000 1.131 125 G CA 1.285 46.401 45.100 0.027 0.000 0.775 125 G HN 0.796 nan 8.290 nan 0.000 0.547 126 S N 0.392 116.095 115.700 0.006 0.000 2.428 126 S HA 0.041 4.515 4.470 0.006 0.000 0.230 126 S C 2.173 176.783 174.600 0.016 0.000 1.014 126 S CA 0.861 59.057 58.200 -0.006 0.000 0.957 126 S CB -0.213 62.979 63.200 -0.014 0.000 0.784 126 S HN 0.363 nan 8.310 nan 0.000 0.499 127 I N 0.479 121.070 120.570 0.035 0.000 2.867 127 I HA 0.182 4.356 4.170 0.006 0.000 0.265 127 I C 0.997 177.162 176.117 0.081 0.000 1.162 127 I CA 0.346 61.679 61.300 0.055 0.000 1.471 127 I CB 0.216 38.247 38.000 0.051 0.000 1.123 127 I HN 0.273 nan 8.210 nan 0.000 0.440 128 S N -0.149 115.602 115.700 0.086 0.000 2.649 128 S HA 0.582 5.056 4.470 0.006 0.000 0.274 128 S C 0.462 175.134 174.600 0.120 0.000 1.176 128 S CA -0.293 57.978 58.200 0.117 0.000 0.988 128 S CB 1.545 64.817 63.200 0.121 0.000 1.071 128 S HN 0.178 nan 8.310 nan 0.000 0.478 129 A N 3.263 126.169 122.820 0.142 0.000 2.070 129 A HA -0.035 4.288 4.320 0.006 0.000 0.220 129 A C 1.484 179.145 177.584 0.129 0.000 1.159 129 A CA 1.695 53.813 52.037 0.137 0.000 0.656 129 A CB -0.349 18.757 19.000 0.178 0.000 0.800 129 A HN 0.834 nan 8.150 nan 0.000 0.453 130 D N -0.419 120.067 120.400 0.144 0.000 2.305 130 D HA 0.153 4.797 4.640 0.006 0.000 0.206 130 D C 2.160 178.543 176.300 0.139 0.000 0.974 130 D CA 0.960 55.011 54.000 0.085 0.000 0.871 130 D CB -0.096 40.822 40.800 0.197 0.000 0.947 130 D HN 0.423 nan 8.370 nan 0.000 0.516 131 A N 2.055 124.997 122.820 0.203 0.000 1.858 131 A HA -0.113 4.210 4.320 0.006 0.000 0.216 131 A C -0.240 177.459 177.584 0.192 0.000 1.190 131 A CA 1.243 53.442 52.037 0.270 0.000 0.617 131 A CB -1.514 17.579 19.000 0.156 0.000 0.827 131 A HN 0.135 nan 8.150 nan 0.000 0.443 132 P HA -0.186 nan 4.420 nan 0.000 0.218 132 P C 1.358 178.622 177.300 -0.060 0.000 1.146 132 P CA 1.117 64.228 63.100 0.018 0.000 0.813 132 P CB -0.186 31.524 31.700 0.017 0.000 0.778 133 F N -0.406 119.367 119.950 -0.295 0.000 2.154 133 F HA -0.194 4.337 4.527 0.006 0.000 0.301 133 F C 1.593 177.124 175.800 -0.450 0.000 1.087 133 F CA 1.488 59.175 58.000 -0.521 0.000 1.274 133 F CB -0.870 37.482 39.000 -1.080 0.000 1.009 133 F HN -0.186 nan 8.300 nan 0.000 0.485 134 F N 0.124 119.882 119.950 -0.319 0.000 2.661 134 F HA 0.025 4.556 4.527 0.007 0.000 0.298 134 F C 1.912 177.546 175.800 -0.276 0.000 1.137 134 F CA 0.487 58.282 58.000 -0.341 0.000 1.454 134 F CB -0.656 38.279 39.000 -0.110 0.000 1.103 134 F HN -0.021 nan 8.300 nan 0.000 0.577 135 L N -0.352 120.810 121.223 -0.101 0.000 2.217 135 L HA -0.122 4.221 4.340 0.006 0.000 0.211 135 L C 1.887 178.667 176.870 -0.150 0.000 1.107 135 L CA 1.001 55.788 54.840 -0.088 0.000 0.783 135 L CB -0.387 41.642 42.059 -0.050 0.000 0.919 135 L HN 0.248 nan 8.230 nan 0.000 0.442 136 L N -3.642 117.415 121.223 -0.276 0.000 2.467 136 L HA 0.572 4.916 4.340 0.006 0.000 0.213 136 L C 1.375 178.032 176.870 -0.356 0.000 1.053 136 L CA 0.334 55.018 54.840 -0.260 0.000 0.847 136 L CB -1.014 40.928 42.059 -0.195 0.000 1.075 136 L HN 0.096 nan 8.230 nan 0.000 0.479 137 G N 0.988 109.342 108.800 -0.743 0.000 2.601 137 G HA2 -0.319 3.644 3.960 0.006 0.000 0.261 137 G HA3 -0.319 3.644 3.960 0.006 0.000 0.261 137 G C 0.171 174.872 174.900 -0.332 0.000 1.289 137 G CA 0.508 45.180 45.100 -0.714 0.000 0.920 137 G HN 0.599 nan 8.290 nan 0.000 0.571 138 K N -2.678 117.687 120.400 -0.059 0.000 1.795 138 K HA -0.198 4.126 4.320 0.006 0.000 0.138 138 K C 0.559 177.286 176.600 0.212 0.000 1.027 138 K CA 2.041 58.372 56.287 0.072 0.000 0.303 138 K CB -1.716 30.803 32.500 0.033 0.000 0.699 138 K HN 1.477 nan 8.250 nan 0.000 0.789 139 S N 0.211 116.024 115.700 0.189 0.000 2.532 139 S HA 0.757 5.231 4.470 0.006 0.000 0.299 139 S C -1.207 173.537 174.600 0.239 0.000 1.105 139 S CA -0.375 57.956 58.200 0.217 0.000 1.018 139 S CB 2.121 65.389 63.200 0.113 0.000 1.021 139 S HN 0.665 nan 8.310 nan 0.000 0.483 140 A N 2.711 125.715 122.820 0.306 0.000 2.520 140 A HA 0.736 5.059 4.320 0.006 0.000 0.298 140 A C -0.832 176.874 177.584 0.202 0.000 1.051 140 A CA -0.769 51.432 52.037 0.272 0.000 0.690 140 A CB 0.789 20.030 19.000 0.402 0.000 1.281 140 A HN 0.802 nan 8.150 nan 0.000 0.402 141 I N 1.882 122.530 120.570 0.131 0.000 2.441 141 I HA 0.413 4.586 4.170 0.006 0.000 0.287 141 I C 0.988 177.185 176.117 0.132 0.000 1.049 141 I CA 0.110 61.455 61.300 0.075 0.000 1.381 141 I CB 1.342 39.367 38.000 0.042 0.000 1.409 141 I HN 0.712 nan 8.210 nan 0.000 0.523 142 G N 6.687 115.532 108.800 0.075 0.000 2.437 142 G HA2 0.621 4.585 3.960 0.006 0.000 0.315 142 G HA3 0.621 4.585 3.960 0.006 0.000 0.315 142 G C -0.378 174.582 174.900 0.100 0.000 1.210 142 G CA -0.602 44.613 45.100 0.191 0.000 0.943 142 G HN 0.582 nan 8.290 nan 0.000 0.471 143 R N 1.026 121.594 120.500 0.113 0.000 2.923 143 R HA 0.812 5.156 4.340 0.006 0.000 0.252 143 R C 1.008 177.363 176.300 0.092 0.000 1.130 143 R CA -0.009 56.142 56.100 0.086 0.000 1.043 143 R CB 1.686 32.022 30.300 0.060 0.000 1.205 143 R HN 0.917 nan 8.270 nan 0.000 0.495 144 G N 0.973 109.818 108.800 0.074 0.000 2.950 144 G HA2 -0.369 3.594 3.960 0.006 0.000 0.299 144 G HA3 -0.369 3.594 3.960 0.006 0.000 0.299 144 G C 0.330 175.281 174.900 0.085 0.000 1.310 144 G CA 0.508 45.647 45.100 0.064 0.000 0.994 144 G HN 0.521 nan 8.290 nan 0.000 0.575 145 K N 1.274 121.733 120.400 0.098 0.000 2.402 145 K HA 0.474 4.798 4.320 0.006 0.000 0.204 145 K C 1.401 178.109 176.600 0.179 0.000 1.056 145 K CA 0.825 57.192 56.287 0.135 0.000 1.069 145 K CB 1.317 33.891 32.500 0.123 0.000 0.888 145 K HN 1.663 nan 8.250 nan 0.000 0.546 146 G N 1.726 110.638 108.800 0.187 0.000 2.480 146 G HA2 -0.239 3.725 3.960 0.006 0.000 0.193 146 G HA3 -0.239 3.725 3.960 0.006 0.000 0.193 146 G C 0.903 175.953 174.900 0.251 0.000 1.004 146 G CA 0.215 45.492 45.100 0.296 0.000 0.696 146 G HN 0.306 nan 8.290 nan 0.000 0.478 147 E N 1.340 121.628 120.200 0.148 0.000 2.216 147 E HA 0.088 4.442 4.350 0.006 0.000 0.192 147 E C 0.863 177.515 176.600 0.087 0.000 0.988 147 E CA 1.093 57.551 56.400 0.096 0.000 0.834 147 E CB -0.319 29.416 29.700 0.058 0.000 0.772 147 E HN 0.499 nan 8.360 nan 0.000 0.479 148 V N 2.643 122.611 119.914 0.091 0.000 2.405 148 V HA 0.233 4.357 4.120 0.006 0.000 0.264 148 V C 0.213 176.368 176.094 0.102 0.000 1.048 148 V CA -0.112 62.233 62.300 0.074 0.000 0.966 148 V CB 0.183 32.039 31.823 0.055 0.000 1.015 148 V HN 0.107 nan 8.190 nan 0.000 0.477 149 L N 4.447 125.727 121.223 0.094 0.000 2.365 149 L HA 0.639 4.983 4.340 0.006 0.000 0.273 149 L C -0.015 176.911 176.870 0.093 0.000 1.000 149 L CA -0.251 54.664 54.840 0.126 0.000 0.819 149 L CB 2.265 44.404 42.059 0.135 0.000 1.284 149 L HN 0.602 nan 8.230 nan 0.000 0.418 150 E N 4.827 125.089 120.200 0.103 0.000 2.325 150 E HA 0.337 4.691 4.350 0.006 0.000 0.248 150 E C -2.572 174.076 176.600 0.080 0.000 0.912 150 E CA -1.928 54.515 56.400 0.071 0.000 0.782 150 E CB 1.823 31.553 29.700 0.051 0.000 1.264 150 E HN 0.203 nan 8.360 nan 0.000 0.417 151 P HA -0.040 nan 4.420 nan 0.000 0.265 151 P C -0.373 176.958 177.300 0.052 0.000 1.193 151 P CA 0.083 63.224 63.100 0.068 0.000 0.765 151 P CB 0.825 32.549 31.700 0.039 0.000 0.823 152 V N -0.296 119.653 119.914 0.058 0.000 3.130 152 V HA 0.585 4.708 4.120 0.006 0.000 0.310 152 V C -0.518 175.598 176.094 0.037 0.000 1.158 152 V CA -1.015 61.308 62.300 0.039 0.000 1.029 152 V CB 2.656 34.499 31.823 0.034 0.000 1.057 152 V HN 0.256 nan 8.190 nan 0.000 0.436 153 E N 2.270 122.484 120.200 0.023 0.000 2.175 153 E HA 0.525 4.879 4.350 0.006 0.000 0.278 153 E C -0.209 176.399 176.600 0.014 0.000 0.969 153 E CA -0.076 56.336 56.400 0.020 0.000 0.796 153 E CB 2.009 31.717 29.700 0.014 0.000 1.104 153 E HN 1.064 nan 8.360 nan 0.000 0.395 154 T N -0.091 114.473 114.554 0.016 0.000 2.943 154 T HA 0.355 4.709 4.350 0.006 0.000 0.284 154 T C 0.543 175.242 174.700 -0.002 0.000 1.015 154 T CA -0.773 61.330 62.100 0.005 0.000 1.042 154 T CB 1.369 70.241 68.868 0.008 0.000 1.055 154 T HN 0.139 nan 8.240 nan 0.000 0.500 155 E N 1.052 121.244 120.200 -0.015 0.000 2.437 155 E HA 0.288 4.642 4.350 0.006 0.000 0.195 155 E C -0.108 176.474 176.600 -0.030 0.000 1.029 155 E CA -0.154 56.235 56.400 -0.018 0.000 0.948 155 E CB -0.121 29.566 29.700 -0.022 0.000 1.082 155 E HN 0.655 nan 8.360 nan 0.000 0.456 156 I N 1.669 122.221 120.570 -0.030 0.000 2.325 156 I HA 0.098 4.272 4.170 0.006 0.000 0.291 156 I C 0.606 176.726 176.117 0.004 0.000 1.019 156 I CA -0.205 61.069 61.300 -0.044 0.000 1.302 156 I CB 0.885 38.853 38.000 -0.054 0.000 1.401 156 I HN -0.095 nan 8.210 nan 0.000 0.485 157 S N 3.957 119.663 115.700 0.010 0.000 2.705 157 S HA 0.983 5.457 4.470 0.006 0.000 0.280 157 S C -0.218 174.424 174.600 0.070 0.000 1.174 157 S CA -0.235 57.992 58.200 0.044 0.000 0.823 157 S CB 1.727 64.945 63.200 0.031 0.000 1.162 157 S HN 1.292 nan 8.310 nan 0.000 0.487 158 G N 0.644 109.488 108.800 0.072 0.000 2.582 158 G HA2 -0.032 3.932 3.960 0.006 0.000 0.222 158 G HA3 -0.032 3.932 3.960 0.006 0.000 0.222 158 G C -1.204 173.753 174.900 0.095 0.000 1.311 158 G CA -0.594 44.555 45.100 0.082 0.000 0.915 158 G HN 0.890 nan 8.290 nan 0.000 0.528 159 K N -0.258 120.194 120.400 0.087 0.000 2.451 159 K HA 0.458 4.782 4.320 0.006 0.000 0.280 159 K C 0.144 176.746 176.600 0.004 0.000 1.020 159 K CA 0.313 56.614 56.287 0.024 0.000 1.008 159 K CB 1.088 33.593 32.500 0.008 0.000 0.917 159 K HN 0.571 nan 8.250 nan 0.000 0.478 160 I N 1.689 122.174 120.570 -0.141 0.000 2.569 160 I HA 0.216 4.390 4.170 0.006 0.000 0.290 160 I C -1.200 174.640 176.117 -0.462 0.000 1.088 160 I CA -0.329 60.769 61.300 -0.338 0.000 1.047 160 I CB 2.178 39.985 38.000 -0.321 0.000 1.237 160 I HN 0.483 nan 8.210 nan 0.000 0.421 161 T N 7.764 121.869 114.554 -0.748 0.000 2.812 161 T HA 0.517 4.870 4.350 0.006 0.000 0.282 161 T C -0.386 173.969 174.700 -0.575 0.000 0.990 161 T CA -0.459 61.187 62.100 -0.757 0.000 0.960 161 T CB 1.255 69.454 68.868 -1.114 0.000 0.948 161 T HN 0.335 nan 8.240 nan 0.000 0.438 162 L N 2.873 123.885 121.223 -0.352 0.000 2.312 162 L HA 0.714 5.058 4.340 0.006 0.000 0.281 162 L C -0.484 176.307 176.870 -0.132 0.000 1.070 162 L CA -1.106 53.614 54.840 -0.200 0.000 0.805 162 L CB 1.161 43.083 42.059 -0.228 0.000 1.174 162 L HN 0.300 nan 8.230 nan 0.000 0.434 163 V N 4.689 124.565 119.914 -0.064 0.000 2.380 163 V HA 0.407 4.530 4.120 0.006 0.000 0.286 163 V C -0.047 175.962 176.094 -0.141 0.000 1.015 163 V CA -0.240 62.020 62.300 -0.066 0.000 0.834 163 V CB 1.640 33.424 31.823 -0.065 0.000 1.009 163 V HN 0.529 nan 8.190 nan 0.000 0.428 164 I N 7.958 128.475 120.570 -0.087 0.000 2.328 164 I HA 0.389 4.563 4.170 0.006 0.000 0.287 164 I C -2.053 174.012 176.117 -0.087 0.000 1.012 164 I CA -1.901 59.354 61.300 -0.075 0.000 1.195 164 I CB 2.057 40.062 38.000 0.007 0.000 1.350 164 I HN 0.390 nan 8.210 nan 0.000 0.464 165 P HA 0.033 nan 4.420 nan 0.000 0.275 165 P C -0.511 176.825 177.300 0.061 0.000 1.266 165 P CA -0.365 62.673 63.100 -0.103 0.000 0.793 165 P CB 0.788 32.369 31.700 -0.199 0.000 1.074 166 Q N -0.489 119.402 119.800 0.152 0.000 2.297 166 Q HA 0.308 4.652 4.340 0.006 0.000 0.265 166 Q C -0.469 175.553 176.000 0.038 0.000 0.904 166 Q CA -0.266 55.592 55.803 0.091 0.000 0.969 166 Q CB -0.089 28.713 28.738 0.107 0.000 1.115 166 Q HN 0.129 nan 8.270 nan 0.000 0.433 167 V N -0.361 119.546 119.914 -0.012 0.000 2.604 167 V HA 0.453 4.577 4.120 0.006 0.000 0.305 167 V C -0.905 175.087 176.094 -0.170 0.000 1.043 167 V CA -0.537 61.716 62.300 -0.078 0.000 0.888 167 V CB 2.206 33.980 31.823 -0.082 0.000 0.995 167 V HN 0.113 nan 8.190 nan 0.000 0.429 168 S N 4.529 120.115 115.700 -0.190 0.000 2.420 168 S HA 0.397 4.870 4.470 0.006 0.000 0.313 168 S C -0.092 174.278 174.600 -0.383 0.000 1.079 168 S CA -0.167 57.914 58.200 -0.200 0.000 1.104 168 S CB 0.759 63.902 63.200 -0.095 0.000 0.969 168 S HN 1.025 nan 8.310 nan 0.000 0.471 169 S N 4.018 119.451 115.700 -0.445 0.000 2.523 169 S HA 0.320 4.794 4.470 0.006 0.000 0.275 169 S C 0.081 174.601 174.600 -0.133 0.000 1.281 169 S CA -0.411 57.458 58.200 -0.552 0.000 1.050 169 S CB 0.685 63.664 63.200 -0.368 0.000 0.937 169 S HN 0.710 nan 8.310 nan 0.000 0.492 170 S N 4.208 119.944 115.700 0.059 0.000 2.411 170 S HA 0.213 4.687 4.470 0.006 0.000 0.294 170 S C 1.370 176.047 174.600 0.127 0.000 1.115 170 S CA -0.618 57.649 58.200 0.112 0.000 1.071 170 S CB 0.168 63.462 63.200 0.155 0.000 0.967 170 S HN 0.870 nan 8.310 nan 0.000 0.488 171 T N 4.834 119.450 114.554 0.102 0.000 2.699 171 T HA -0.108 4.246 4.350 0.006 0.000 0.268 171 T C 2.017 176.845 174.700 0.213 0.000 1.036 171 T CA 1.775 63.962 62.100 0.144 0.000 1.147 171 T CB -0.745 68.225 68.868 0.171 0.000 0.862 171 T HN 0.778 nan 8.240 nan 0.000 0.446 172 G N 1.076 109.963 108.800 0.146 0.000 2.421 172 G HA2 -0.248 3.715 3.960 0.006 0.000 0.216 172 G HA3 -0.248 3.715 3.960 0.006 0.000 0.216 172 G C 1.548 176.519 174.900 0.119 0.000 1.171 172 G CA 0.722 45.891 45.100 0.114 0.000 0.775 172 G HN 0.438 nan 8.290 nan 0.000 0.543 173 R N -0.053 120.509 120.500 0.103 0.000 2.148 173 R HA 0.013 4.357 4.340 0.006 0.000 0.227 173 R C 2.444 178.772 176.300 0.046 0.000 1.103 173 R CA 1.094 57.239 56.100 0.075 0.000 0.983 173 R CB -0.154 30.196 30.300 0.083 0.000 0.874 173 R HN 0.303 nan 8.270 nan 0.000 0.451 174 V N -0.076 119.871 119.914 0.054 0.000 2.346 174 V HA -0.195 3.929 4.120 0.006 0.000 0.244 174 V C 1.718 177.756 176.094 -0.094 0.000 1.037 174 V CA 1.481 63.756 62.300 -0.040 0.000 1.029 174 V CB -0.653 31.129 31.823 -0.069 0.000 0.663 174 V HN 0.302 nan 8.190 nan 0.000 0.454 175 Y N 0.982 121.240 120.300 -0.070 0.000 2.256 175 Y HA -0.197 4.355 4.550 0.004 0.000 0.288 175 Y C 2.689 178.551 175.900 -0.063 0.000 1.155 175 Y CA 1.666 59.675 58.100 -0.152 0.000 1.203 175 Y CB -0.253 38.100 38.460 -0.178 0.000 0.980 175 Y HN 0.209 nan 8.280 nan 0.000 0.530 176 S N -1.328 114.467 115.700 0.159 0.000 2.603 176 S HA -0.077 4.396 4.470 0.006 0.000 0.229 176 S C 1.622 176.282 174.600 0.100 0.000 0.972 176 S CA 0.902 59.188 58.200 0.145 0.000 0.935 176 S CB -0.099 63.164 63.200 0.106 0.000 0.769 176 S HN 0.266 nan 8.310 nan 0.000 0.536 177 S N 0.932 116.666 115.700 0.058 0.000 2.540 177 S HA 0.291 4.765 4.470 0.006 0.000 0.218 177 S C 0.207 174.862 174.600 0.091 0.000 0.977 177 S CA -0.327 57.895 58.200 0.037 0.000 0.918 177 S CB 0.007 63.190 63.200 -0.027 0.000 0.806 177 S HN 0.213 nan 8.310 nan 0.000 0.496 178 L N 3.180 124.482 121.223 0.131 0.000 2.490 178 L HA 0.206 4.549 4.340 0.006 0.000 0.274 178 L C 0.719 177.691 176.870 0.170 0.000 1.201 178 L CA 0.995 55.998 54.840 0.272 0.000 0.869 178 L CB -0.107 42.139 42.059 0.311 0.000 1.123 178 L HN 0.160 nan 8.230 nan 0.000 0.484 179 R N 2.466 122.943 120.500 -0.038 0.000 2.923 179 R HA 0.329 4.672 4.340 0.006 0.000 0.252 179 R C 0.908 176.710 176.300 -0.829 0.000 1.130 179 R CA -0.877 54.997 56.100 -0.377 0.000 1.043 179 R CB 0.952 31.006 30.300 -0.411 0.000 1.205 179 R HN 0.552 nan 8.270 nan 0.000 0.495 180 E N 1.471 121.283 120.200 -0.647 0.000 2.160 180 E HA -0.245 4.109 4.350 0.006 0.000 0.195 180 E C 1.331 177.507 176.600 -0.708 0.000 0.991 180 E CA 1.643 57.611 56.400 -0.721 0.000 0.810 180 E CB 0.099 29.669 29.700 -0.216 0.000 0.742 180 E HN 0.598 nan 8.360 nan 0.000 0.466 181 E N 0.454 120.304 120.200 -0.583 0.000 2.409 181 E HA -0.194 4.160 4.350 0.006 0.000 0.198 181 E C 1.028 177.417 176.600 -0.351 0.000 1.024 181 E CA 1.027 57.177 56.400 -0.416 0.000 0.861 181 E CB -0.276 29.197 29.700 -0.379 0.000 0.788 181 E HN 0.558 nan 8.360 nan 0.000 0.521 182 H N -0.744 118.123 119.070 -0.340 0.000 2.563 182 H HA 0.146 4.705 4.556 0.005 0.000 0.264 182 H C -0.168 175.210 175.328 0.083 0.000 0.957 182 H CA -0.584 55.375 56.048 -0.148 0.000 1.173 182 H CB 0.191 29.868 29.762 -0.143 0.000 1.420 182 H HN 0.045 nan 8.280 nan 0.000 0.551 183 F N 1.663 121.702 119.950 0.148 0.000 2.375 183 F HA 0.307 4.839 4.527 0.009 0.000 0.333 183 F C 0.681 176.555 175.800 0.122 0.000 1.104 183 F CA -1.740 56.350 58.000 0.150 0.000 1.149 183 F CB 0.610 39.685 39.000 0.125 0.000 1.190 183 F HN -0.201 nan 8.300 nan 0.000 0.533 184 V N -1.728 118.405 119.914 0.365 0.000 3.074 184 V HA 0.779 4.903 4.120 0.006 0.000 0.314 184 V C -0.126 176.089 176.094 0.201 0.000 1.117 184 V CA -1.107 61.334 62.300 0.235 0.000 1.014 184 V CB 1.195 33.204 31.823 0.311 0.000 1.057 184 V HN 0.873 nan 8.190 nan 0.000 0.438 185 T N -0.325 114.314 114.554 0.142 0.000 2.898 185 T HA 0.377 4.731 4.350 0.006 0.000 0.301 185 T C -1.283 173.477 174.700 0.100 0.000 1.049 185 T CA -0.760 61.405 62.100 0.108 0.000 1.095 185 T CB 0.939 69.855 68.868 0.080 0.000 0.976 185 T HN 0.732 nan 8.240 nan 0.000 0.539 186 P HA -0.024 nan 4.420 nan 0.000 0.223 186 P C 0.967 178.246 177.300 -0.036 0.000 1.151 186 P CA 0.854 63.961 63.100 0.011 0.000 0.787 186 P CB 0.197 31.903 31.700 0.011 0.000 0.788 187 E N -0.688 119.508 120.200 -0.006 0.000 2.047 187 E HA -0.191 4.163 4.350 0.006 0.000 0.191 187 E C 2.085 178.651 176.600 -0.057 0.000 0.987 187 E CA 1.040 57.425 56.400 -0.026 0.000 0.799 187 E CB -1.264 28.441 29.700 0.009 0.000 0.752 187 E HN 0.251 nan 8.360 nan 0.000 0.449 188 Y N 1.002 121.229 120.300 -0.122 0.000 2.081 188 Y HA -0.300 4.250 4.550 0.000 0.000 0.280 188 Y C 2.163 177.855 175.900 -0.347 0.000 1.163 188 Y CA 1.968 59.970 58.100 -0.163 0.000 1.135 188 Y CB -0.680 37.723 38.460 -0.096 0.000 0.970 188 Y HN 0.039 nan 8.280 nan 0.000 0.498 189 A N 0.362 122.846 122.820 -0.560 0.000 1.902 189 A HA -0.165 4.159 4.320 0.006 0.000 0.217 189 A C 2.100 179.178 177.584 -0.844 0.000 1.181 189 A CA 1.757 53.119 52.037 -1.125 0.000 0.623 189 A CB -0.656 17.885 19.000 -0.766 0.000 0.818 189 A HN 0.582 nan 8.150 nan 0.000 0.443 190 E N -0.274 119.661 120.200 -0.441 0.000 2.085 190 E HA -0.239 4.114 4.350 0.006 0.000 0.194 190 E C 1.940 178.360 176.600 -0.299 0.000 0.994 190 E CA 1.607 57.829 56.400 -0.297 0.000 0.801 190 E CB -0.286 29.314 29.700 -0.166 0.000 0.743 190 E HN 0.758 nan 8.360 nan 0.000 0.453 191 E N 1.421 121.428 120.200 -0.322 0.000 2.051 191 E HA -0.175 4.179 4.350 0.006 0.000 0.192 191 E C 1.871 178.271 176.600 -0.334 0.000 0.991 191 E CA 1.368 57.602 56.400 -0.277 0.000 0.799 191 E CB 0.047 29.602 29.700 -0.240 0.000 0.748 191 E HN -0.026 nan 8.360 nan 0.000 0.449 192 K N 0.338 120.407 120.400 -0.551 0.000 2.009 192 K HA -0.122 4.201 4.320 0.006 0.000 0.210 192 K C 2.353 178.778 176.600 -0.292 0.000 1.049 192 K CA 1.547 57.544 56.287 -0.484 0.000 0.929 192 K CB -0.627 31.397 32.500 -0.793 0.000 0.714 192 K HN 0.329 nan 8.250 nan 0.000 0.440 193 I N 1.531 121.869 120.570 -0.386 0.000 2.208 193 I HA -0.286 3.888 4.170 0.006 0.000 0.245 193 I C 2.509 178.569 176.117 -0.094 0.000 1.097 193 I CA 1.141 62.355 61.300 -0.144 0.000 1.363 193 I CB -0.338 37.584 38.000 -0.130 0.000 1.051 193 I HN 0.181 nan 8.210 nan 0.000 0.413 194 Q N 0.773 120.497 119.800 -0.127 0.000 2.124 194 Q HA -0.176 4.168 4.340 0.006 0.000 0.202 194 Q C 2.312 178.272 176.000 -0.067 0.000 0.977 194 Q CA 1.582 57.334 55.803 -0.085 0.000 0.850 194 Q CB -0.304 28.380 28.738 -0.090 0.000 0.901 194 Q HN 0.531 nan 8.270 nan 0.000 0.429 195 R N -0.216 120.238 120.500 -0.077 0.000 2.073 195 R HA -0.001 4.343 4.340 0.006 0.000 0.229 195 R C 2.443 178.719 176.300 -0.039 0.000 1.120 195 R CA 0.981 57.048 56.100 -0.053 0.000 0.967 195 R CB -0.312 29.956 30.300 -0.053 0.000 0.862 195 R HN 0.223 nan 8.270 nan 0.000 0.436 196 I N 0.717 121.271 120.570 -0.027 0.000 2.226 196 I HA -0.284 3.890 4.170 0.006 0.000 0.245 196 I C 2.219 178.315 176.117 -0.034 0.000 1.100 196 I CA 1.373 62.659 61.300 -0.023 0.000 1.374 196 I CB -0.286 37.726 38.000 0.021 0.000 1.057 196 I HN 0.118 nan 8.210 nan 0.000 0.413 197 I N 0.302 120.857 120.570 -0.026 0.000 2.264 197 I HA -0.272 3.902 4.170 0.006 0.000 0.248 197 I C 2.079 178.179 176.117 -0.027 0.000 1.111 197 I CA 1.333 62.620 61.300 -0.022 0.000 1.382 197 I CB -0.277 37.712 38.000 -0.017 0.000 1.060 197 I HN 0.165 nan 8.210 nan 0.000 0.418 198 S N 0.256 115.936 115.700 -0.033 0.000 2.607 198 S HA 0.149 4.623 4.470 0.006 0.000 0.224 198 S C 1.435 176.011 174.600 -0.040 0.000 0.969 198 S CA 0.732 58.913 58.200 -0.032 0.000 0.927 198 S CB 0.246 63.427 63.200 -0.031 0.000 0.772 198 S HN 0.729 nan 8.310 nan 0.000 0.533 199 G N 1.628 110.395 108.800 -0.056 0.000 2.159 199 G HA2 -0.210 3.754 3.960 0.006 0.000 0.227 199 G HA3 -0.210 3.754 3.960 0.006 0.000 0.227 199 G C -0.246 174.593 174.900 -0.101 0.000 0.986 199 G CA -0.451 44.599 45.100 -0.083 0.000 0.651 199 G HN 0.541 nan 8.290 nan 0.000 0.523 200 E N 1.235 121.390 120.200 -0.075 0.000 1.892 200 E HA 0.349 4.703 4.350 0.006 0.000 0.271 200 E C 1.865 178.421 176.600 -0.074 0.000 1.146 200 E CA 0.094 56.459 56.400 -0.059 0.000 1.096 200 E CB 0.675 30.359 29.700 -0.027 0.000 1.155 200 E HN 0.631 nan 8.360 nan 0.000 0.458 201 V N 0.194 120.019 119.914 -0.149 0.000 2.759 201 V HA -0.252 3.871 4.120 0.006 0.000 0.256 201 V C 1.682 177.744 176.094 -0.053 0.000 1.080 201 V CA 1.636 63.795 62.300 -0.236 0.000 1.101 201 V CB -0.503 30.957 31.823 -0.605 0.000 0.698 201 V HN 0.464 nan 8.190 nan 0.000 0.477 202 E N 0.828 121.079 120.200 0.085 0.000 2.409 202 E HA -0.114 4.239 4.350 0.006 0.000 0.198 202 E C 1.763 178.483 176.600 0.200 0.000 1.024 202 E CA 1.194 57.729 56.400 0.225 0.000 0.861 202 E CB -0.479 29.317 29.700 0.160 0.000 0.788 202 E HN 0.649 nan 8.360 nan 0.000 0.521 203 E N 0.594 120.864 120.200 0.116 0.000 2.478 203 E HA 0.089 4.442 4.350 0.006 0.000 0.194 203 E C 0.339 177.051 176.600 0.187 0.000 1.045 203 E CA -0.030 56.451 56.400 0.135 0.000 0.868 203 E CB 0.100 29.844 29.700 0.073 0.000 0.885 203 E HN 0.423 nan 8.360 nan 0.000 0.505 204 I N 3.129 123.760 120.570 0.100 0.000 2.668 204 I HA -0.124 4.050 4.170 0.006 0.000 0.285 204 I C 0.766 176.986 176.117 0.171 0.000 1.168 204 I CA 0.781 62.102 61.300 0.035 0.000 1.424 204 I CB 0.131 37.907 38.000 -0.372 0.000 1.377 204 I HN 0.030 nan 8.210 nan 0.000 0.560 205 E N 5.489 125.709 120.200 0.033 0.000 2.433 205 E HA 0.559 4.913 4.350 0.006 0.000 0.278 205 E C -1.192 175.190 176.600 -0.364 0.000 0.976 205 E CA -1.142 55.246 56.400 -0.019 0.000 0.793 205 E CB 2.106 31.878 29.700 0.119 0.000 1.311 205 E HN 0.404 nan 8.360 nan 0.000 0.460 206 N N 1.489 120.030 118.700 -0.266 0.000 3.049 206 N HA 0.014 4.757 4.740 0.006 0.000 0.241 206 N C -0.701 174.669 175.510 -0.234 0.000 1.323 206 N CA -0.355 52.496 53.050 -0.332 0.000 0.824 206 N CB 1.753 40.104 38.487 -0.227 0.000 1.557 206 N HN 0.423 nan 8.380 nan 0.000 0.612 207 V N 4.222 123.989 119.914 -0.244 0.000 2.594 207 V HA -0.083 4.040 4.120 0.006 0.000 0.253 207 V C 1.777 177.700 176.094 -0.285 0.000 1.069 207 V CA 1.637 63.806 62.300 -0.218 0.000 1.082 207 V CB -0.305 31.430 31.823 -0.146 0.000 0.680 207 V HN 0.661 nan 8.190 nan 0.000 0.469 208 L N -0.132 120.919 121.223 -0.286 0.000 2.291 208 L HA 0.043 4.387 4.340 0.006 0.000 0.214 208 L C 2.534 179.275 176.870 -0.216 0.000 1.120 208 L CA 1.234 55.888 54.840 -0.309 0.000 0.799 208 L CB -1.039 40.788 42.059 -0.387 0.000 0.925 208 L HN 0.465 nan 8.230 nan 0.000 0.446 209 G N -0.236 108.457 108.800 -0.177 0.000 2.396 209 G HA2 -0.198 3.766 3.960 0.006 0.000 0.214 209 G HA3 -0.198 3.766 3.960 0.006 0.000 0.214 209 G C 1.066 175.866 174.900 -0.167 0.000 1.166 209 G CA 0.451 45.475 45.100 -0.127 0.000 0.793 209 G HN 0.253 nan 8.290 nan 0.000 0.533 210 D N 0.904 121.185 120.400 -0.199 0.000 2.133 210 D HA -0.135 4.509 4.640 0.006 0.000 0.192 210 D C 2.433 178.607 176.300 -0.210 0.000 1.001 210 D CA 0.814 54.682 54.000 -0.219 0.000 0.844 210 D CB -0.210 40.467 40.800 -0.205 0.000 0.944 210 D HN 0.382 nan 8.370 nan 0.000 0.447 211 I N 0.814 121.244 120.570 -0.233 0.000 2.233 211 I HA -0.170 4.003 4.170 0.006 0.000 0.243 211 I C 2.477 178.506 176.117 -0.145 0.000 1.093 211 I CA 0.788 61.960 61.300 -0.213 0.000 1.380 211 I CB -0.222 37.618 38.000 -0.268 0.000 1.067 211 I HN -0.084 nan 8.210 nan 0.000 0.413 212 A N 0.988 123.750 122.820 -0.096 0.000 1.948 212 A HA -0.251 4.072 4.320 0.006 0.000 0.220 212 A C 2.353 179.964 177.584 0.046 0.000 1.177 212 A CA 1.767 53.830 52.037 0.044 0.000 0.636 212 A CB -0.637 18.396 19.000 0.056 0.000 0.815 212 A HN 0.347 nan 8.150 nan 0.000 0.449 213 R N -0.688 119.777 120.500 -0.059 0.000 2.148 213 R HA -0.067 4.276 4.340 0.006 0.000 0.223 213 R C 2.066 178.316 176.300 -0.083 0.000 1.088 213 R CA 1.383 57.436 56.100 -0.079 0.000 0.985 213 R CB -0.187 30.000 30.300 -0.189 0.000 0.880 213 R HN 0.705 nan 8.270 nan 0.000 0.451 214 E N 0.529 120.662 120.200 -0.112 0.000 2.046 214 E HA -0.119 4.234 4.350 0.006 0.000 0.190 214 E C 1.894 178.405 176.600 -0.149 0.000 0.982 214 E CA 0.952 57.283 56.400 -0.115 0.000 0.800 214 E CB 0.028 29.658 29.700 -0.117 0.000 0.756 214 E HN 0.239 nan 8.360 nan 0.000 0.449 215 L N -0.298 120.784 121.223 -0.234 0.000 2.156 215 L HA -0.078 4.266 4.340 0.006 0.000 0.208 215 L C 0.269 176.787 176.870 -0.586 0.000 1.095 215 L CA 0.679 55.239 54.840 -0.467 0.000 0.770 215 L CB 0.090 41.732 42.059 -0.695 0.000 0.914 215 L HN 0.151 nan 8.230 nan 0.000 0.439 216 Y N -1.601 118.676 120.300 -0.039 0.000 2.749 216 Y HA 0.301 4.854 4.550 0.006 0.000 0.343 216 Y C -1.757 174.128 175.900 -0.024 0.000 1.015 216 Y CA -2.552 55.533 58.100 -0.025 0.000 1.270 216 Y CB 0.318 38.762 38.460 -0.026 0.000 1.097 216 Y HN -0.138 nan 8.280 nan 0.000 0.571 217 P HA -0.258 nan 4.420 nan 0.000 0.217 217 P C 1.513 178.860 177.300 0.078 0.000 1.148 217 P CA 1.591 64.725 63.100 0.056 0.000 0.834 217 P CB 0.487 32.213 31.700 0.043 0.000 0.783 218 E N -0.644 119.619 120.200 0.104 0.000 2.204 218 E HA -0.152 4.201 4.350 0.006 0.000 0.195 218 E C 1.840 178.457 176.600 0.028 0.000 0.990 218 E CA 0.728 57.191 56.400 0.104 0.000 0.821 218 E CB -0.379 29.398 29.700 0.129 0.000 0.750 218 E HN 0.228 nan 8.360 nan 0.000 0.477 219 I N 0.950 121.535 120.570 0.025 0.000 2.252 219 I HA -0.252 3.921 4.170 0.006 0.000 0.245 219 I C 2.322 178.440 176.117 0.000 0.000 1.102 219 I CA 0.929 62.215 61.300 -0.024 0.000 1.385 219 I CB -0.315 37.693 38.000 0.013 0.000 1.064 219 I HN 0.112 nan 8.210 nan 0.000 0.414 220 N N 0.915 119.626 118.700 0.019 0.000 2.244 220 N HA -0.227 4.517 4.740 0.006 0.000 0.183 220 N C 1.772 177.340 175.510 0.096 0.000 1.016 220 N CA 1.189 54.256 53.050 0.028 0.000 0.866 220 N CB -0.007 38.471 38.487 -0.016 0.000 0.980 220 N HN 0.307 nan 8.380 nan 0.000 0.430 221 E N -0.460 119.796 120.200 0.092 0.000 2.031 221 E HA -0.150 4.204 4.350 0.006 0.000 0.193 221 E C 1.712 178.399 176.600 0.144 0.000 0.994 221 E CA 1.362 57.858 56.400 0.159 0.000 0.800 221 E CB 0.012 29.844 29.700 0.219 0.000 0.752 221 E HN 0.153 nan 8.360 nan 0.000 0.447 222 V N 0.555 120.404 119.914 -0.109 0.000 2.287 222 V HA -0.277 3.846 4.120 0.006 0.000 0.248 222 V C 2.107 178.157 176.094 -0.072 0.000 1.053 222 V CA 2.151 64.211 62.300 -0.400 0.000 1.027 222 V CB -0.769 30.634 31.823 -0.700 0.000 0.646 222 V HN 0.406 nan 8.190 nan 0.000 0.447 223 Y N 1.153 121.383 120.300 -0.116 0.000 2.053 223 Y HA -0.275 4.279 4.550 0.006 0.000 0.277 223 Y C 2.830 178.714 175.900 -0.026 0.000 1.159 223 Y CA 1.925 59.975 58.100 -0.084 0.000 1.125 223 Y CB -0.124 38.285 38.460 -0.085 0.000 0.969 223 Y HN 0.035 nan 8.280 nan 0.000 0.492 224 R N -0.476 120.180 120.500 0.260 0.000 2.105 224 R HA -0.201 4.143 4.340 0.006 0.000 0.239 224 R C 2.229 178.623 176.300 0.155 0.000 1.135 224 R CA 1.548 57.761 56.100 0.188 0.000 0.967 224 R CB -1.590 28.816 30.300 0.177 0.000 0.861 224 R HN 0.463 nan 8.270 nan 0.000 0.442 225 F N 0.789 120.783 119.950 0.075 0.000 2.186 225 F HA -0.150 4.380 4.527 0.006 0.000 0.299 225 F C 2.198 178.058 175.800 0.100 0.000 1.090 225 F CA 0.909 58.998 58.000 0.148 0.000 1.307 225 F CB 0.002 39.162 39.000 0.267 0.000 1.019 225 F HN -0.278 nan 8.300 nan 0.000 0.489 226 V N 0.227 120.186 119.914 0.075 0.000 2.407 226 V HA -0.287 3.837 4.120 0.006 0.000 0.248 226 V C 2.165 178.112 176.094 -0.246 0.000 1.055 226 V CA 2.171 64.354 62.300 -0.196 0.000 1.049 226 V CB -0.662 30.961 31.823 -0.333 0.000 0.662 226 V HN 0.335 nan 8.190 nan 0.000 0.455 227 E N -0.586 119.483 120.200 -0.218 0.000 2.038 227 E HA -0.291 4.063 4.350 0.006 0.000 0.195 227 E C 2.142 178.652 176.600 -0.151 0.000 1.000 227 E CA 1.911 58.199 56.400 -0.187 0.000 0.803 227 E CB -0.366 29.260 29.700 -0.123 0.000 0.750 227 E HN 0.769 nan 8.360 nan 0.000 0.448 228 Y N 1.588 121.743 120.300 -0.243 0.000 2.193 228 Y HA -0.209 4.345 4.550 0.006 0.000 0.285 228 Y C 1.836 177.545 175.900 -0.318 0.000 1.166 228 Y CA 1.339 59.266 58.100 -0.289 0.000 1.181 228 Y CB -0.227 38.001 38.460 -0.387 0.000 0.976 228 Y HN -0.041 nan 8.280 nan 0.000 0.520 229 L N -0.008 120.929 121.223 -0.476 0.000 2.456 229 L HA 0.037 4.381 4.340 0.006 0.000 0.224 229 L C 1.766 178.390 176.870 -0.410 0.000 1.148 229 L CA 0.950 55.523 54.840 -0.445 0.000 0.825 229 L CB -0.835 41.123 42.059 -0.168 0.000 0.937 229 L HN 0.598 nan 8.230 nan 0.000 0.450 230 G N -0.635 107.912 108.800 -0.422 0.000 2.130 230 G HA2 -0.261 3.702 3.960 0.006 0.000 0.216 230 G HA3 -0.261 3.702 3.960 0.006 0.000 0.216 230 G C -0.129 174.357 174.900 -0.690 0.000 0.999 230 G CA -0.492 44.299 45.100 -0.514 0.000 0.686 230 G HN 0.177 nan 8.290 nan 0.000 0.515 231 F N -0.438 119.324 119.950 -0.313 0.000 2.538 231 F HA 0.712 5.242 4.527 0.006 0.000 0.325 231 F C 0.444 176.062 175.800 -0.304 0.000 1.066 231 F CA -1.419 56.421 58.000 -0.266 0.000 0.946 231 F CB 1.737 40.500 39.000 -0.395 0.000 1.199 231 F HN -0.049 nan 8.300 nan 0.000 0.473 232 K N 4.257 124.630 120.400 -0.045 0.000 2.316 232 K HA 0.353 4.677 4.320 0.006 0.000 0.289 232 K C -2.826 173.407 176.600 -0.612 0.000 1.070 232 K CA -1.968 54.130 56.287 -0.316 0.000 0.928 232 K CB 0.455 32.816 32.500 -0.230 0.000 1.039 232 K HN 0.095 nan 8.250 nan 0.000 0.480 233 P HA 0.349 nan 4.420 nan 0.000 0.284 233 P C -1.118 175.541 177.300 -1.068 0.000 1.258 233 P CA -0.345 62.233 63.100 -0.869 0.000 0.824 233 P CB 0.616 31.675 31.700 -1.069 0.000 1.038 234 F N -0.594 119.082 119.950 -0.457 0.000 2.599 234 F HA 0.459 4.990 4.527 0.006 0.000 0.311 234 F C -0.296 175.196 175.800 -0.514 0.000 1.076 234 F CA -1.088 56.606 58.000 -0.510 0.000 0.937 234 F CB 1.612 40.090 39.000 -0.869 0.000 1.282 234 F HN -0.076 nan 8.300 nan 0.000 0.460 235 V N 1.273 121.176 119.914 -0.018 0.000 2.398 235 V HA 0.429 4.553 4.120 0.006 0.000 0.286 235 V C -0.106 176.084 176.094 0.160 0.000 1.026 235 V CA -0.702 61.627 62.300 0.049 0.000 0.868 235 V CB 1.561 33.408 31.823 0.040 0.000 0.982 235 V HN 0.796 nan 8.190 nan 0.000 0.443 236 S N 3.682 119.536 115.700 0.256 0.000 2.545 236 S HA 0.603 5.077 4.470 0.006 0.000 0.275 236 S C 0.909 175.556 174.600 0.078 0.000 1.299 236 S CA 0.612 58.943 58.200 0.218 0.000 1.048 236 S CB 0.627 63.938 63.200 0.186 0.000 0.938 236 S HN 1.688 nan 8.310 nan 0.000 0.496 237 G N 3.638 112.459 108.800 0.035 0.000 2.614 237 G HA2 -0.310 3.654 3.960 0.006 0.000 0.303 237 G HA3 -0.310 3.654 3.960 0.006 0.000 0.303 237 G C 0.729 175.602 174.900 -0.045 0.000 1.270 237 G CA 0.624 45.729 45.100 0.008 0.000 0.988 237 G HN 1.733 nan 8.290 nan 0.000 0.551 238 S N 0.927 116.599 115.700 -0.045 0.000 2.622 238 S HA 0.530 5.003 4.470 0.006 0.000 0.236 238 S C 1.363 175.941 174.600 -0.037 0.000 0.956 238 S CA 0.811 58.959 58.200 -0.087 0.000 0.971 238 S CB -0.253 62.887 63.200 -0.100 0.000 0.782 238 S HN 2.746 nan 8.310 nan 0.000 0.468 239 G N 1.671 110.457 108.800 -0.022 0.000 2.728 239 G HA2 -0.196 3.767 3.960 0.006 0.000 0.294 239 G HA3 -0.196 3.767 3.960 0.006 0.000 0.294 239 G C 0.427 175.299 174.900 -0.046 0.000 1.342 239 G CA -0.198 44.886 45.100 -0.027 0.000 0.866 239 G HN 1.132 nan 8.290 nan 0.000 0.534 240 S N -1.623 114.032 115.700 -0.077 0.000 2.558 240 S HA 0.278 4.752 4.470 0.006 0.000 0.217 240 S C 1.081 175.646 174.600 -0.058 0.000 0.975 240 S CA 1.325 59.467 58.200 -0.097 0.000 0.912 240 S CB 0.064 63.172 63.200 -0.153 0.000 0.776 240 S HN 1.215 nan 8.310 nan 0.000 0.526 241 T N 2.899 117.445 114.554 -0.013 0.000 2.888 241 T HA 0.392 4.746 4.350 0.006 0.000 0.301 241 T C -0.288 174.439 174.700 0.045 0.000 1.001 241 T CA -0.182 61.925 62.100 0.011 0.000 1.147 241 T CB 1.119 70.020 68.868 0.055 0.000 0.931 241 T HN 0.115 nan 8.240 nan 0.000 0.541 242 V N 5.041 124.954 119.914 -0.001 0.000 2.459 242 V HA 0.532 4.656 4.120 0.006 0.000 0.295 242 V C -0.579 175.539 176.094 0.041 0.000 1.029 242 V CA -0.923 61.369 62.300 -0.013 0.000 0.874 242 V CB 0.676 32.455 31.823 -0.074 0.000 0.985 242 V HN 0.874 nan 8.190 nan 0.000 0.438 243 Y N 4.107 124.398 120.300 -0.014 0.000 2.562 243 Y HA 0.933 5.486 4.550 0.005 0.000 0.343 243 Y C -0.872 175.025 175.900 -0.006 0.000 1.025 243 Y CA -1.912 56.120 58.100 -0.113 0.000 1.082 243 Y CB 1.746 40.067 38.460 -0.233 0.000 1.264 243 Y HN 0.574 nan 8.280 nan 0.000 0.478 244 F N -1.079 118.769 119.950 -0.171 0.000 2.662 244 F HA 0.718 5.248 4.527 0.006 0.000 0.312 244 F C -2.128 173.474 175.800 -0.330 0.000 1.113 244 F CA -2.190 55.681 58.000 -0.216 0.000 0.951 244 F CB 1.239 40.101 39.000 -0.230 0.000 1.344 244 F HN 0.303 nan 8.300 nan 0.000 0.462 245 F N 1.856 121.976 119.950 0.283 0.000 2.359 245 F HA 0.737 5.267 4.527 0.005 0.000 0.355 245 F C 0.604 176.493 175.800 0.149 0.000 1.132 245 F CA -0.337 57.755 58.000 0.152 0.000 1.246 245 F CB 0.745 39.886 39.000 0.234 0.000 1.569 245 F HN 0.970 nan 8.300 nan 0.000 0.561 246 G N 0.093 108.863 108.800 -0.049 0.000 2.342 246 G HA2 0.470 4.434 3.960 0.006 0.000 0.297 246 G HA3 0.470 4.434 3.960 0.006 0.000 0.297 246 G C -0.942 173.816 174.900 -0.238 0.000 1.313 246 G CA -0.342 44.729 45.100 -0.048 0.000 0.830 246 G HN 0.632 nan 8.290 nan 0.000 0.506 247 G N -1.160 107.620 108.800 -0.033 0.000 2.522 247 G HA2 0.733 4.697 3.960 0.006 0.000 0.304 247 G HA3 0.733 4.697 3.960 0.006 0.000 0.304 247 G C 0.082 175.023 174.900 0.069 0.000 1.210 247 G CA 0.430 45.518 45.100 -0.021 0.000 0.960 247 G HN 1.626 nan 8.290 nan 0.000 0.497 248 A N 0.495 123.353 122.820 0.064 0.000 2.252 248 A HA 0.614 4.938 4.320 0.006 0.000 0.309 248 A C 0.801 178.472 177.584 0.146 0.000 1.285 248 A CA -0.104 52.022 52.037 0.148 0.000 0.900 248 A CB 0.141 19.194 19.000 0.089 0.000 1.157 248 A HN 1.415 nan 8.150 nan 0.000 0.536 249 S N 2.187 117.998 115.700 0.185 0.000 2.614 249 S HA 0.198 4.671 4.470 0.006 0.000 0.265 249 S C 0.636 175.318 174.600 0.137 0.000 1.303 249 S CA -0.341 57.951 58.200 0.152 0.000 1.000 249 S CB 0.666 63.959 63.200 0.156 0.000 0.935 249 S HN 0.640 nan 8.310 nan 0.000 0.551 250 E N 0.806 121.070 120.200 0.108 0.000 2.153 250 E HA -0.175 4.178 4.350 0.006 0.000 0.194 250 E C 1.788 178.457 176.600 0.115 0.000 0.988 250 E CA 1.255 57.711 56.400 0.093 0.000 0.811 250 E CB -0.346 29.396 29.700 0.069 0.000 0.746 250 E HN 0.919 nan 8.360 nan 0.000 0.466 251 E N 0.479 120.768 120.200 0.149 0.000 2.072 251 E HA -0.176 4.177 4.350 0.006 0.000 0.191 251 E C 2.140 178.919 176.600 0.297 0.000 0.985 251 E CA 0.563 57.088 56.400 0.208 0.000 0.801 251 E CB -0.015 29.820 29.700 0.225 0.000 0.750 251 E HN 0.089 nan 8.360 nan 0.000 0.452 252 L N 1.597 123.023 121.223 0.338 0.000 2.046 252 L HA -0.171 4.173 4.340 0.006 0.000 0.208 252 L C 1.966 178.955 176.870 0.200 0.000 1.077 252 L CA 1.894 56.964 54.840 0.384 0.000 0.747 252 L CB -0.298 41.995 42.059 0.389 0.000 0.896 252 L HN -0.024 nan 8.230 nan 0.000 0.432 253 K N -0.793 119.695 120.400 0.147 0.000 2.097 253 K HA -0.174 4.150 4.320 0.006 0.000 0.206 253 K C 2.173 178.788 176.600 0.024 0.000 1.049 253 K CA 0.967 57.303 56.287 0.081 0.000 0.933 253 K CB -0.157 32.385 32.500 0.070 0.000 0.717 253 K HN 0.124 nan 8.250 nan 0.000 0.442 254 K N 1.134 121.550 120.400 0.027 0.000 2.001 254 K HA -0.051 4.272 4.320 0.006 0.000 0.208 254 K C 2.101 178.627 176.600 -0.123 0.000 1.048 254 K CA 1.548 57.822 56.287 -0.022 0.000 0.932 254 K CB -0.379 32.131 32.500 0.017 0.000 0.715 254 K HN 0.108 nan 8.250 nan 0.000 0.437 255 A N 1.032 123.752 122.820 -0.167 0.000 1.908 255 A HA -0.152 4.171 4.320 0.006 0.000 0.218 255 A C 2.378 179.539 177.584 -0.704 0.000 1.181 255 A CA 2.467 54.215 52.037 -0.482 0.000 0.627 255 A CB -0.757 17.790 19.000 -0.755 0.000 0.818 255 A HN 0.390 nan 8.150 nan 0.000 0.445 256 A N -0.704 121.877 122.820 -0.398 0.000 1.877 256 A HA -0.160 4.164 4.320 0.006 0.000 0.216 256 A C 2.181 179.617 177.584 -0.247 0.000 1.186 256 A CA 1.923 53.802 52.037 -0.264 0.000 0.620 256 A CB -0.427 18.644 19.000 0.118 0.000 0.822 256 A HN 0.342 nan 8.150 nan 0.000 0.443 257 K N -0.831 119.473 120.400 -0.159 0.000 2.063 257 K HA -0.109 4.215 4.320 0.006 0.000 0.208 257 K C 2.012 178.512 176.600 -0.168 0.000 1.048 257 K CA 1.538 57.755 56.287 -0.117 0.000 0.928 257 K CB -0.345 32.112 32.500 -0.071 0.000 0.713 257 K HN 0.422 nan 8.250 nan 0.000 0.442 258 M N -0.204 119.256 119.600 -0.234 0.000 2.175 258 M HA -0.104 4.380 4.480 0.006 0.000 0.264 258 M C 1.949 178.070 176.300 -0.297 0.000 1.063 258 M CA 1.509 56.668 55.300 -0.234 0.000 1.119 258 M CB -0.678 31.780 32.600 -0.237 0.000 1.377 258 M HN 0.032 nan 8.290 nan 0.000 0.415 259 R N -0.715 119.482 120.500 -0.504 0.000 2.254 259 R HA 0.193 4.537 4.340 0.006 0.000 0.195 259 R C 0.933 177.005 176.300 -0.380 0.000 0.957 259 R CA 0.706 56.446 56.100 -0.601 0.000 1.024 259 R CB 0.172 29.695 30.300 -1.294 0.000 0.952 259 R HN 0.571 nan 8.270 nan 0.000 0.484 260 G N -0.078 108.560 108.800 -0.271 0.000 2.165 260 G HA2 -0.169 3.795 3.960 0.006 0.000 0.226 260 G HA3 -0.169 3.795 3.960 0.006 0.000 0.226 260 G C -0.706 174.276 174.900 0.136 0.000 1.035 260 G CA -0.456 44.615 45.100 -0.048 0.000 0.744 260 G HN 0.059 nan 8.290 nan 0.000 0.501 261 W N 0.296 121.571 121.300 -0.042 0.000 2.381 261 W HA 0.670 5.335 4.660 0.007 0.000 0.329 261 W C 0.570 177.075 176.519 -0.024 0.000 1.157 261 W CA -1.813 55.511 57.345 -0.035 0.000 1.240 261 W CB 0.925 30.353 29.460 -0.053 0.000 1.199 261 W HN 0.170 nan 8.180 nan 0.000 0.579 262 K N 1.520 122.047 120.400 0.212 0.000 2.183 262 K HA 0.500 4.824 4.320 0.006 0.000 0.274 262 K C -1.145 175.496 176.600 0.068 0.000 1.009 262 K CA -0.359 55.995 56.287 0.111 0.000 0.888 262 K CB 1.075 33.625 32.500 0.084 0.000 1.078 262 K HN 0.257 nan 8.250 nan 0.000 0.459 263 V N 5.087 125.024 119.914 0.038 0.000 2.384 263 V HA 0.298 4.422 4.120 0.006 0.000 0.287 263 V C -0.717 175.311 176.094 -0.109 0.000 1.020 263 V CA -0.840 61.456 62.300 -0.007 0.000 0.850 263 V CB 1.587 33.443 31.823 0.054 0.000 0.987 263 V HN 0.512 nan 8.190 nan 0.000 0.436 264 V N 4.673 124.453 119.914 -0.224 0.000 2.407 264 V HA 0.429 4.553 4.120 0.006 0.000 0.291 264 V C -0.118 175.791 176.094 -0.309 0.000 1.018 264 V CA -0.755 61.336 62.300 -0.349 0.000 0.842 264 V CB 1.614 33.000 31.823 -0.729 0.000 0.996 264 V HN 0.880 nan 8.190 nan 0.000 0.426 265 E N 5.455 125.520 120.200 -0.225 0.000 2.115 265 E HA 0.631 4.984 4.350 0.006 0.000 0.282 265 E C -1.052 175.444 176.600 -0.174 0.000 0.987 265 E CA -0.336 55.943 56.400 -0.201 0.000 0.797 265 E CB 1.728 31.352 29.700 -0.127 0.000 1.086 265 E HN 0.527 nan 8.360 nan 0.000 0.397 266 L N 2.007 123.117 121.223 -0.189 0.000 2.301 266 L HA 0.532 4.876 4.340 0.006 0.000 0.264 266 L C -0.311 176.508 176.870 -0.084 0.000 1.016 266 L CA -1.049 53.714 54.840 -0.128 0.000 0.821 266 L CB 1.785 43.753 42.059 -0.152 0.000 1.346 266 L HN 0.405 nan 8.230 nan 0.000 0.429 267 E N 1.028 121.207 120.200 -0.035 0.000 2.185 267 E HA 0.515 4.869 4.350 0.006 0.000 0.261 267 E C -1.214 175.395 176.600 0.014 0.000 0.879 267 E CA -0.305 56.093 56.400 -0.004 0.000 0.756 267 E CB 1.266 30.973 29.700 0.012 0.000 1.152 267 E HN 0.383 nan 8.360 nan 0.000 0.416 268 L N 0.000 121.240 121.223 0.029 0.000 2.949 268 L HA 0.000 4.344 4.340 0.006 0.000 0.249 268 L CA 0.000 54.865 54.840 0.042 0.000 0.813 268 L CB 0.000 42.099 42.059 0.066 0.000 0.961 268 L HN 0.000 nan 8.230 nan 0.000 0.502