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 1jkv_1_F DATA FIRST_RESID 1 DATA SEQUENCE MFKHTRKLQY NAKPDRSDPI MARRLQESLG GQWGETTGMM SYLSQGWAST DATA SEQUENCE GAEKYKDLLL DTGTEEMAHV EMISTMIGYL LEDAPFGPED LKRDPSLATT DATA SEQUENCE MAGMDPEHSL VHGLNASLNN PNGAAWNAGY VTSSGNLVAD MRFNVVRESE DATA SEQUENCE ARLQVSRLYS MTEDEGVRDM LKFLLARETQ HQLQFMKAQE ELEEKYGIIV DATA SEQUENCE PGDMKEIEHS EFSHVLMNFS DGDGSKAFEG QVAKDGEKFT YQENPEAMGG DATA SEQUENCE IPHIKPGDPR LHNHQG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.157 176.300 -0.238 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.081 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 F N 1.501 121.504 119.950 0.088 0.000 2.556 2 F HA 0.728 5.268 4.527 0.021 0.000 0.327 2 F C -0.418 175.431 175.800 0.081 0.000 1.059 2 F CA -0.558 57.497 58.000 0.092 0.000 0.953 2 F CB 2.032 41.095 39.000 0.105 0.000 1.227 2 F HN 0.327 nan 8.300 nan 0.000 0.478 3 K N 0.272 120.838 120.400 0.277 0.000 2.435 3 K HA 0.371 4.703 4.320 0.020 0.000 0.251 3 K C -1.555 175.186 176.600 0.235 0.000 0.954 3 K CA -0.978 55.430 56.287 0.203 0.000 0.820 3 K CB 2.662 35.235 32.500 0.123 0.000 1.292 3 K HN 0.672 nan 8.250 nan 0.000 0.436 4 H N 0.586 119.709 119.070 0.088 0.000 2.600 4 H HA 0.311 4.878 4.556 0.019 0.000 0.357 4 H C -1.553 173.805 175.328 0.051 0.000 1.106 4 H CA -0.274 55.814 56.048 0.067 0.000 1.193 4 H CB 2.303 32.094 29.762 0.048 0.000 1.594 4 H HN 0.573 nan 8.280 nan 0.000 0.526 5 T N 3.308 117.529 114.554 -0.555 0.000 2.855 5 T HA 0.253 4.615 4.350 0.020 0.000 0.281 5 T C 1.088 175.356 174.700 -0.720 0.000 1.007 5 T CA -0.742 61.087 62.100 -0.450 0.000 1.009 5 T CB 0.971 69.722 68.868 -0.195 0.000 0.983 5 T HN 0.655 nan 8.240 nan 0.000 0.455 6 R N 2.177 122.479 120.500 -0.330 0.000 2.237 6 R HA 0.088 4.440 4.340 0.020 0.000 0.219 6 R C 0.384 176.636 176.300 -0.080 0.000 1.080 6 R CA 0.612 56.633 56.100 -0.132 0.000 0.995 6 R CB -0.136 30.160 30.300 -0.006 0.000 0.875 6 R HN 0.561 nan 8.270 nan 0.000 0.462 7 K N 1.374 121.717 120.400 -0.096 0.000 2.368 7 K HA 0.164 4.496 4.320 0.020 0.000 0.282 7 K C 0.124 176.703 176.600 -0.036 0.000 1.035 7 K CA -0.152 56.105 56.287 -0.051 0.000 0.973 7 K CB 0.754 33.226 32.500 -0.048 0.000 0.957 7 K HN -0.065 nan 8.250 nan 0.000 0.474 8 L N 2.788 124.008 121.223 -0.006 0.000 2.452 8 L HA -0.022 4.330 4.340 0.020 0.000 0.267 8 L C 2.034 178.914 176.870 0.015 0.000 1.188 8 L CA 0.072 54.926 54.840 0.024 0.000 0.821 8 L CB 0.442 42.518 42.059 0.027 0.000 1.102 8 L HN 0.771 nan 8.230 nan 0.000 0.470 9 Q N 1.621 121.464 119.800 0.072 0.000 2.096 9 Q HA -0.184 4.168 4.340 0.020 0.000 0.204 9 Q C -0.546 175.434 176.000 -0.033 0.000 0.982 9 Q CA 1.753 57.606 55.803 0.084 0.000 0.850 9 Q CB 0.249 29.126 28.738 0.232 0.000 0.901 9 Q HN 0.583 nan 8.270 nan 0.000 0.422 10 Y N -0.386 119.745 120.300 -0.281 0.000 2.597 10 Y HA 0.281 4.840 4.550 0.015 0.000 0.340 10 Y C -1.044 174.709 175.900 -0.246 0.000 1.097 10 Y CA -1.465 56.346 58.100 -0.481 0.000 1.037 10 Y CB 1.129 38.811 38.460 -1.298 0.000 1.305 10 Y HN -0.003 nan 8.280 nan 0.000 0.463 11 N N 2.244 120.534 118.700 -0.683 0.000 2.293 11 N HA 0.210 4.962 4.740 0.020 0.000 0.253 11 N C -0.526 174.946 175.510 -0.063 0.000 1.248 11 N CA 1.194 54.032 53.050 -0.353 0.000 0.845 11 N CB 0.891 39.104 38.487 -0.457 0.000 1.073 11 N HN 0.688 nan 8.380 nan 0.000 0.464 12 A N 2.086 124.902 122.820 -0.006 0.000 3.045 12 A HA 0.156 4.488 4.320 0.020 0.000 0.244 12 A C 0.138 177.763 177.584 0.067 0.000 0.917 12 A CA -0.487 51.596 52.037 0.077 0.000 1.075 12 A CB 0.164 19.241 19.000 0.127 0.000 1.202 12 A HN 0.553 nan 8.150 nan 0.000 0.486 13 K N 1.891 122.230 120.400 -0.102 0.000 2.376 13 K HA 0.566 4.898 4.320 0.020 0.000 0.257 13 K C -3.006 173.432 176.600 -0.269 0.000 0.939 13 K CA -2.037 54.012 56.287 -0.396 0.000 0.809 13 K CB 2.422 34.560 32.500 -0.603 0.000 1.121 13 K HN 0.232 nan 8.250 nan 0.000 0.425 14 P HA 0.157 nan 4.420 nan 0.000 0.279 14 P C -0.531 176.681 177.300 -0.147 0.000 1.252 14 P CA -0.253 62.771 63.100 -0.127 0.000 0.811 14 P CB 1.036 32.702 31.700 -0.057 0.000 1.035 15 D N 0.154 120.498 120.400 -0.093 0.000 2.178 15 D HA -0.058 4.594 4.640 0.020 0.000 0.202 15 D C 1.054 177.316 176.300 -0.063 0.000 0.974 15 D CA 1.410 55.362 54.000 -0.080 0.000 0.841 15 D CB 0.272 41.038 40.800 -0.057 0.000 0.953 15 D HN 0.526 nan 8.370 nan 0.000 0.478 16 R N -0.891 119.581 120.500 -0.047 0.000 2.734 16 R HA 0.478 4.830 4.340 0.020 0.000 0.271 16 R C -0.592 175.704 176.300 -0.006 0.000 1.021 16 R CA -0.804 55.282 56.100 -0.024 0.000 0.893 16 R CB 0.991 31.281 30.300 -0.017 0.000 1.244 16 R HN -0.078 nan 8.270 nan 0.000 0.464 17 S N 0.253 115.960 115.700 0.011 0.000 2.585 17 S HA 0.245 4.727 4.470 0.020 0.000 0.273 17 S C -0.265 174.348 174.600 0.022 0.000 1.339 17 S CA -0.207 58.010 58.200 0.027 0.000 1.028 17 S CB 0.785 64.007 63.200 0.038 0.000 0.906 17 S HN 0.691 nan 8.310 nan 0.000 0.528 18 D N 1.174 121.590 120.400 0.027 0.000 2.362 18 D HA 0.257 4.909 4.640 0.020 0.000 0.228 18 D C -2.435 173.886 176.300 0.035 0.000 1.326 18 D CA -1.332 52.684 54.000 0.027 0.000 0.927 18 D CB 1.458 42.269 40.800 0.019 0.000 1.501 18 D HN 0.290 nan 8.370 nan 0.000 0.519 19 P HA 0.009 nan 4.420 nan 0.000 0.233 19 P C 1.595 178.946 177.300 0.086 0.000 1.167 19 P CA 0.030 63.164 63.100 0.056 0.000 0.770 19 P CB 0.671 32.415 31.700 0.073 0.000 0.837 20 I N -0.724 119.888 120.570 0.070 0.000 2.286 20 I HA -0.105 4.077 4.170 0.020 0.000 0.245 20 I C 2.388 178.546 176.117 0.069 0.000 1.104 20 I CA 1.251 62.594 61.300 0.070 0.000 1.397 20 I CB -1.389 36.641 38.000 0.051 0.000 1.072 20 I HN -0.002 nan 8.210 nan 0.000 0.417 21 M N 1.359 120.991 119.600 0.053 0.000 2.159 21 M HA -0.063 4.429 4.480 0.020 0.000 0.263 21 M C 2.276 178.615 176.300 0.066 0.000 1.063 21 M CA 1.782 57.112 55.300 0.050 0.000 1.110 21 M CB -0.555 32.065 32.600 0.032 0.000 1.374 21 M HN 0.189 nan 8.290 nan 0.000 0.411 22 A N 0.029 122.889 122.820 0.065 0.000 1.883 22 A HA -0.247 4.085 4.320 0.020 0.000 0.217 22 A C 2.334 180.016 177.584 0.164 0.000 1.186 22 A CA 2.177 54.254 52.037 0.066 0.000 0.624 22 A CB -0.859 18.128 19.000 -0.021 0.000 0.822 22 A HN 0.604 nan 8.150 nan 0.000 0.444 23 R N -0.469 120.159 120.500 0.214 0.000 2.091 23 R HA -0.146 4.206 4.340 0.020 0.000 0.238 23 R C 2.418 178.793 176.300 0.125 0.000 1.136 23 R CA 1.623 57.851 56.100 0.213 0.000 0.959 23 R CB -0.272 30.119 30.300 0.151 0.000 0.856 23 R HN 0.550 nan 8.270 nan 0.000 0.437 24 R N 0.217 120.775 120.500 0.096 0.000 2.091 24 R HA -0.121 4.230 4.340 0.020 0.000 0.238 24 R C 2.365 178.714 176.300 0.082 0.000 1.136 24 R CA 1.505 57.651 56.100 0.077 0.000 0.959 24 R CB -0.442 29.896 30.300 0.063 0.000 0.856 24 R HN 0.279 nan 8.270 nan 0.000 0.437 25 L N 1.124 122.399 121.223 0.086 0.000 2.456 25 L HA -0.153 4.199 4.340 0.020 0.000 0.224 25 L C 2.368 179.293 176.870 0.092 0.000 1.148 25 L CA 0.673 55.563 54.840 0.084 0.000 0.825 25 L CB -0.265 41.840 42.059 0.077 0.000 0.937 25 L HN 0.195 nan 8.230 nan 0.000 0.450 26 Q N -0.205 119.659 119.800 0.107 0.000 2.234 26 Q HA -0.261 4.091 4.340 0.020 0.000 0.206 26 Q C 1.948 178.006 176.000 0.096 0.000 0.980 26 Q CA 1.262 57.128 55.803 0.105 0.000 0.869 26 Q CB -0.020 28.782 28.738 0.106 0.000 0.912 26 Q HN 0.464 nan 8.270 nan 0.000 0.436 27 E N 0.405 120.658 120.200 0.089 0.000 2.077 27 E HA -0.099 4.263 4.350 0.020 0.000 0.193 27 E C 1.741 178.400 176.600 0.099 0.000 0.989 27 E CA 1.450 57.904 56.400 0.089 0.000 0.800 27 E CB -0.022 29.726 29.700 0.080 0.000 0.746 27 E HN 0.145 nan 8.360 nan 0.000 0.452 28 S N -0.369 115.389 115.700 0.096 0.000 2.489 28 S HA -0.018 4.464 4.470 0.020 0.000 0.228 28 S C 1.462 176.118 174.600 0.094 0.000 0.995 28 S CA 0.574 58.834 58.200 0.100 0.000 0.934 28 S CB -0.054 63.201 63.200 0.092 0.000 0.771 28 S HN 0.227 nan 8.310 nan 0.000 0.522 29 L N 1.323 122.595 121.223 0.083 0.000 2.187 29 L HA 0.408 4.760 4.340 0.020 0.000 0.197 29 L C 1.859 178.762 176.870 0.056 0.000 1.090 29 L CA 1.755 56.625 54.840 0.050 0.000 0.781 29 L CB -1.032 41.050 42.059 0.038 0.000 0.956 29 L HN 0.249 nan 8.230 nan 0.000 0.463 30 G N -0.774 108.102 108.800 0.128 0.000 3.393 30 G HA2 0.365 4.337 3.960 0.020 0.000 0.255 30 G HA3 0.365 4.337 3.960 0.020 0.000 0.255 30 G C 0.535 175.679 174.900 0.408 0.000 1.097 30 G CA 0.275 45.534 45.100 0.266 0.000 0.780 30 G HN 0.581 nan 8.290 nan 0.000 0.540 31 G N -0.883 108.064 108.800 0.245 0.000 2.528 31 G HA2 0.322 4.294 3.960 0.020 0.000 0.289 31 G HA3 0.322 4.294 3.960 0.020 0.000 0.289 31 G C 0.781 175.565 174.900 -0.193 0.000 1.192 31 G CA -0.070 45.080 45.100 0.083 0.000 0.921 31 G HN 0.201 nan 8.290 nan 0.000 0.512 32 Q N -0.438 118.921 119.800 -0.735 0.000 2.082 32 Q HA -0.194 4.158 4.340 0.020 0.000 0.211 32 Q C 1.268 176.707 176.000 -0.934 0.000 1.002 32 Q CA 2.151 57.008 55.803 -1.578 0.000 0.868 32 Q CB -0.131 27.942 28.738 -1.108 0.000 0.931 32 Q HN 0.728 nan 8.270 nan 0.000 0.414 33 W N -0.035 121.129 121.300 -0.228 0.000 3.123 33 W HA 0.378 5.047 4.660 0.014 0.000 0.383 33 W C 0.817 177.332 176.519 -0.008 0.000 1.102 33 W CA -0.503 56.786 57.345 -0.093 0.000 1.865 33 W CB 0.378 29.786 29.460 -0.088 0.000 1.111 33 W HN 0.190 nan 8.180 nan 0.000 0.621 34 G N 0.392 109.305 108.800 0.188 0.000 2.508 34 G HA2 0.020 3.992 3.960 0.020 0.000 0.278 34 G HA3 0.020 3.992 3.960 0.020 0.000 0.278 34 G C 0.853 175.844 174.900 0.152 0.000 1.389 34 G CA -0.214 44.988 45.100 0.170 0.000 1.050 34 G HN -0.026 nan 8.290 nan 0.000 0.522 35 E N -0.553 119.713 120.200 0.110 0.000 2.150 35 E HA -0.081 4.281 4.350 0.020 0.000 0.193 35 E C 2.687 179.272 176.600 -0.026 0.000 0.985 35 E CA 1.296 57.745 56.400 0.081 0.000 0.814 35 E CB -0.625 29.148 29.700 0.121 0.000 0.752 35 E HN 0.407 nan 8.360 nan 0.000 0.466 36 T N 0.910 115.397 114.554 -0.112 0.000 2.821 36 T HA -0.092 4.270 4.350 0.020 0.000 0.267 36 T C 1.948 176.546 174.700 -0.170 0.000 1.046 36 T CA 1.679 63.559 62.100 -0.366 0.000 1.139 36 T CB -0.344 68.006 68.868 -0.864 0.000 0.871 36 T HN 0.174 nan 8.240 nan 0.000 0.454 37 T N 1.253 115.946 114.554 0.231 0.000 2.684 37 T HA -0.072 4.290 4.350 0.020 0.000 0.267 37 T C 2.260 177.007 174.700 0.079 0.000 1.036 37 T CA 1.413 63.754 62.100 0.401 0.000 1.148 37 T CB -0.868 68.223 68.868 0.371 0.000 0.863 37 T HN 0.524 nan 8.240 nan 0.000 0.436 38 G N 1.576 110.326 108.800 -0.083 0.000 2.421 38 G HA2 -0.213 3.759 3.960 0.020 0.000 0.216 38 G HA3 -0.213 3.759 3.960 0.020 0.000 0.216 38 G C 1.569 176.055 174.900 -0.689 0.000 1.171 38 G CA 0.877 45.651 45.100 -0.543 0.000 0.775 38 G HN 0.306 nan 8.290 nan 0.000 0.543 39 M N 0.056 119.474 119.600 -0.304 0.000 2.073 39 M HA -0.085 4.407 4.480 0.020 0.000 0.258 39 M C 2.433 178.612 176.300 -0.202 0.000 1.070 39 M CA 1.685 56.855 55.300 -0.218 0.000 1.103 39 M CB -0.462 32.033 32.600 -0.175 0.000 1.321 39 M HN 0.162 nan 8.290 nan 0.000 0.405 40 M N -0.455 119.061 119.600 -0.141 0.000 2.200 40 M HA -0.072 4.420 4.480 0.020 0.000 0.265 40 M C 2.240 178.526 176.300 -0.023 0.000 1.066 40 M CA 1.229 56.504 55.300 -0.042 0.000 1.127 40 M CB -1.512 31.146 32.600 0.097 0.000 1.379 40 M HN 0.260 nan 8.290 nan 0.000 0.420 41 S N 0.117 115.793 115.700 -0.041 0.000 2.356 41 S HA -0.125 4.357 4.470 0.020 0.000 0.223 41 S C 1.853 176.488 174.600 0.059 0.000 1.032 41 S CA 1.150 59.357 58.200 0.011 0.000 1.005 41 S CB -0.396 62.883 63.200 0.131 0.000 0.867 41 S HN 0.364 nan 8.310 nan 0.000 0.449 42 Y N 1.701 122.000 120.300 -0.002 0.000 2.242 42 Y HA 0.105 4.666 4.550 0.020 0.000 0.291 42 Y C 2.132 177.928 175.900 -0.174 0.000 1.137 42 Y CA -0.228 57.841 58.100 -0.052 0.000 1.181 42 Y CB -1.200 37.262 38.460 0.004 0.000 0.989 42 Y HN 0.165 nan 8.280 nan 0.000 0.527 43 L N -1.064 120.051 121.223 -0.180 0.000 2.056 43 L HA -0.195 4.157 4.340 0.020 0.000 0.207 43 L C 2.426 178.880 176.870 -0.693 0.000 1.078 43 L CA 1.373 55.819 54.840 -0.656 0.000 0.749 43 L CB -0.693 40.836 42.059 -0.884 0.000 0.901 43 L HN 0.103 nan 8.230 nan 0.000 0.433 44 S N -0.432 115.125 115.700 -0.238 0.000 2.359 44 S HA -0.252 4.230 4.470 0.020 0.000 0.224 44 S C 1.939 176.578 174.600 0.066 0.000 1.035 44 S CA 1.386 59.617 58.200 0.051 0.000 1.018 44 S CB -0.256 62.997 63.200 0.088 0.000 0.876 44 S HN 0.445 nan 8.310 nan 0.000 0.448 45 Q N 0.287 120.101 119.800 0.023 0.000 2.084 45 Q HA -0.072 4.280 4.340 0.020 0.000 0.202 45 Q C 2.504 178.533 176.000 0.049 0.000 0.978 45 Q CA 1.341 57.168 55.803 0.040 0.000 0.844 45 Q CB -0.531 28.233 28.738 0.043 0.000 0.898 45 Q HN 0.632 nan 8.270 nan 0.000 0.426 46 G N 0.164 108.957 108.800 -0.011 0.000 2.404 46 G HA2 -0.217 3.755 3.960 0.020 0.000 0.215 46 G HA3 -0.217 3.755 3.960 0.020 0.000 0.215 46 G C 0.770 175.731 174.900 0.101 0.000 1.174 46 G CA 0.475 45.573 45.100 -0.003 0.000 0.780 46 G HN 0.302 nan 8.290 nan 0.000 0.537 47 W N 1.073 122.422 121.300 0.082 0.000 2.374 47 W HA 0.124 4.796 4.660 0.021 0.000 0.288 47 W C 2.774 179.322 176.519 0.049 0.000 1.218 47 W CA 0.813 58.196 57.345 0.063 0.000 1.245 47 W CB -0.886 28.616 29.460 0.070 0.000 1.126 47 W HN 0.321 nan 8.180 nan 0.000 0.545 48 A N -0.415 122.562 122.820 0.262 0.000 2.208 48 A HA 0.037 4.369 4.320 0.020 0.000 0.209 48 A C 1.303 178.954 177.584 0.112 0.000 1.161 48 A CA 0.496 52.627 52.037 0.158 0.000 0.782 48 A CB -0.492 18.579 19.000 0.118 0.000 0.816 48 A HN -0.015 nan 8.150 nan 0.000 0.477 49 S N 0.327 116.097 115.700 0.117 0.000 2.523 49 S HA 0.307 4.789 4.470 0.020 0.000 0.275 49 S C 1.137 175.793 174.600 0.093 0.000 1.281 49 S CA 0.323 58.581 58.200 0.097 0.000 1.050 49 S CB 0.537 63.801 63.200 0.107 0.000 0.937 49 S HN 0.573 nan 8.310 nan 0.000 0.492 50 T N 1.843 116.443 114.554 0.078 0.000 3.129 50 T HA 0.427 4.789 4.350 0.020 0.000 0.267 50 T C 0.809 175.554 174.700 0.075 0.000 1.018 50 T CA -0.049 62.093 62.100 0.069 0.000 0.903 50 T CB 0.137 69.038 68.868 0.055 0.000 1.067 50 T HN 0.567 nan 8.240 nan 0.000 0.549 51 G N 1.214 110.070 108.800 0.094 0.000 2.782 51 G HA2 0.641 4.613 3.960 0.020 0.000 0.201 51 G HA3 0.641 4.613 3.960 0.020 0.000 0.201 51 G C 0.030 174.994 174.900 0.106 0.000 1.374 51 G CA -0.621 44.549 45.100 0.117 0.000 1.039 51 G HN 0.604 nan 8.290 nan 0.000 0.576 52 A N -0.447 122.452 122.820 0.131 0.000 2.546 52 A HA 0.283 4.615 4.320 0.020 0.000 0.243 52 A C 1.382 178.952 177.584 -0.023 0.000 1.063 52 A CA 0.141 52.197 52.037 0.031 0.000 0.757 52 A CB 0.166 19.149 19.000 -0.029 0.000 0.991 52 A HN 0.559 nan 8.150 nan 0.000 0.503 53 E N 1.932 122.101 120.200 -0.052 0.000 2.204 53 E HA -0.189 4.173 4.350 0.020 0.000 0.195 53 E C 1.768 178.304 176.600 -0.107 0.000 0.990 53 E CA 1.319 57.691 56.400 -0.048 0.000 0.821 53 E CB -0.103 29.577 29.700 -0.034 0.000 0.750 53 E HN 0.842 nan 8.360 nan 0.000 0.477 54 K N 0.038 120.287 120.400 -0.252 0.000 2.044 54 K HA -0.209 4.123 4.320 0.020 0.000 0.210 54 K C 1.857 178.298 176.600 -0.265 0.000 1.049 54 K CA 1.635 57.709 56.287 -0.354 0.000 0.927 54 K CB -0.093 32.018 32.500 -0.649 0.000 0.713 54 K HN 0.097 nan 8.250 nan 0.000 0.443 55 Y N 0.303 120.631 120.300 0.046 0.000 2.347 55 Y HA 0.063 4.625 4.550 0.020 0.000 0.294 55 Y C 2.251 178.181 175.900 0.050 0.000 1.117 55 Y CA 0.659 58.793 58.100 0.056 0.000 1.184 55 Y CB -0.489 38.011 38.460 0.067 0.000 1.047 55 Y HN 0.021 nan 8.280 nan 0.000 0.546 56 K N 0.719 121.210 120.400 0.152 0.000 2.032 56 K HA -0.255 4.077 4.320 0.020 0.000 0.209 56 K C 1.724 178.368 176.600 0.073 0.000 1.048 56 K CA 2.182 58.533 56.287 0.107 0.000 0.927 56 K CB -0.329 32.224 32.500 0.089 0.000 0.712 56 K HN 0.256 nan 8.250 nan 0.000 0.441 57 D N 0.221 120.648 120.400 0.045 0.000 2.117 57 D HA -0.181 4.471 4.640 0.020 0.000 0.197 57 D C 1.977 178.296 176.300 0.033 0.000 0.987 57 D CA 0.806 54.823 54.000 0.027 0.000 0.829 57 D CB -0.037 40.765 40.800 0.005 0.000 0.961 57 D HN 0.190 nan 8.370 nan 0.000 0.460 58 L N 0.174 121.428 121.223 0.052 0.000 2.043 58 L HA -0.128 4.224 4.340 0.020 0.000 0.212 58 L C 2.144 179.051 176.870 0.061 0.000 1.075 58 L CA 1.570 56.441 54.840 0.052 0.000 0.752 58 L CB -0.517 41.608 42.059 0.111 0.000 0.891 58 L HN 0.195 nan 8.230 nan 0.000 0.432 59 L N -1.462 119.820 121.223 0.099 0.000 2.046 59 L HA -0.235 4.117 4.340 0.020 0.000 0.208 59 L C 2.462 179.362 176.870 0.049 0.000 1.077 59 L CA 1.314 56.206 54.840 0.086 0.000 0.747 59 L CB -0.541 41.563 42.059 0.074 0.000 0.896 59 L HN 0.294 nan 8.230 nan 0.000 0.432 60 L N -0.817 120.413 121.223 0.012 0.000 2.109 60 L HA -0.176 4.176 4.340 0.020 0.000 0.207 60 L C 2.228 179.112 176.870 0.024 0.000 1.086 60 L CA 0.775 55.606 54.840 -0.016 0.000 0.760 60 L CB -0.616 41.433 42.059 -0.016 0.000 0.910 60 L HN 0.250 nan 8.230 nan 0.000 0.437 61 D N -0.221 120.192 120.400 0.021 0.000 2.104 61 D HA -0.161 4.491 4.640 0.020 0.000 0.194 61 D C 2.166 178.476 176.300 0.017 0.000 0.994 61 D CA 1.911 55.924 54.000 0.020 0.000 0.830 61 D CB -0.200 40.601 40.800 0.001 0.000 0.959 61 D HN 0.251 nan 8.370 nan 0.000 0.452 62 T N -0.370 114.177 114.554 -0.011 0.000 2.896 62 T HA 0.004 4.366 4.350 0.020 0.000 0.263 62 T C 1.999 176.768 174.700 0.115 0.000 1.050 62 T CA 1.166 63.230 62.100 -0.059 0.000 1.140 62 T CB -0.538 68.188 68.868 -0.237 0.000 0.877 62 T HN 0.224 nan 8.240 nan 0.000 0.457 63 G N 1.484 110.399 108.800 0.191 0.000 2.440 63 G HA2 -0.238 3.734 3.960 0.020 0.000 0.218 63 G HA3 -0.238 3.734 3.960 0.020 0.000 0.218 63 G C 1.685 176.622 174.900 0.063 0.000 1.154 63 G CA 1.494 46.678 45.100 0.140 0.000 0.767 63 G HN 0.450 nan 8.290 nan 0.000 0.552 64 T N 0.154 114.769 114.554 0.102 0.000 2.777 64 T HA -0.052 4.310 4.350 0.020 0.000 0.266 64 T C 2.093 176.834 174.700 0.068 0.000 1.040 64 T CA 1.400 63.591 62.100 0.152 0.000 1.141 64 T CB -0.116 68.884 68.868 0.220 0.000 0.868 64 T HN 0.545 nan 8.240 nan 0.000 0.444 65 E N 0.815 121.030 120.200 0.025 0.000 2.085 65 E HA -0.200 4.162 4.350 0.020 0.000 0.194 65 E C 2.067 178.518 176.600 -0.248 0.000 0.994 65 E CA 1.030 57.394 56.400 -0.059 0.000 0.801 65 E CB 0.065 29.750 29.700 -0.024 0.000 0.743 65 E HN 0.335 nan 8.360 nan 0.000 0.453 66 E N 0.253 120.352 120.200 -0.170 0.000 2.204 66 E HA -0.212 4.150 4.350 0.020 0.000 0.195 66 E C 1.897 178.445 176.600 -0.087 0.000 0.990 66 E CA 0.872 57.170 56.400 -0.171 0.000 0.821 66 E CB -0.293 29.384 29.700 -0.039 0.000 0.750 66 E HN 0.323 nan 8.360 nan 0.000 0.477 67 M N 0.963 120.526 119.600 -0.061 0.000 2.149 67 M HA -0.090 4.401 4.480 0.020 0.000 0.261 67 M C 2.054 178.372 176.300 0.029 0.000 1.064 67 M CA 1.531 56.808 55.300 -0.038 0.000 1.102 67 M CB -0.424 32.135 32.600 -0.068 0.000 1.369 67 M HN 0.069 nan 8.290 nan 0.000 0.408 68 A N -1.162 121.690 122.820 0.053 0.000 1.933 68 A HA -0.206 4.126 4.320 0.020 0.000 0.218 68 A C 1.968 179.717 177.584 0.275 0.000 1.175 68 A CA 1.989 54.119 52.037 0.155 0.000 0.628 68 A CB -1.294 17.815 19.000 0.182 0.000 0.814 68 A HN 0.779 nan 8.150 nan 0.000 0.444 69 H N -1.375 117.778 119.070 0.139 0.000 2.395 69 H HA -0.044 4.525 4.556 0.023 0.000 0.299 69 H C 2.129 177.509 175.328 0.088 0.000 1.070 69 H CA 0.752 56.885 56.048 0.141 0.000 1.356 69 H CB 0.014 29.870 29.762 0.157 0.000 1.401 69 H HN 0.296 nan 8.280 nan 0.000 0.524 70 V N 1.288 121.298 119.914 0.159 0.000 2.282 70 V HA -0.306 3.826 4.120 0.020 0.000 0.249 70 V C 2.393 178.521 176.094 0.057 0.000 1.057 70 V CA 2.247 64.581 62.300 0.057 0.000 1.032 70 V CB -0.473 31.331 31.823 -0.031 0.000 0.645 70 V HN 0.500 nan 8.190 nan 0.000 0.447 71 E N -0.470 119.775 120.200 0.075 0.000 2.085 71 E HA -0.263 4.098 4.350 0.020 0.000 0.194 71 E C 2.248 178.902 176.600 0.091 0.000 0.994 71 E CA 1.773 58.218 56.400 0.074 0.000 0.801 71 E CB -0.167 29.599 29.700 0.110 0.000 0.743 71 E HN 0.568 nan 8.360 nan 0.000 0.453 72 M N 0.265 119.945 119.600 0.133 0.000 2.086 72 M HA -0.182 4.310 4.480 0.020 0.000 0.261 72 M C 2.189 178.554 176.300 0.109 0.000 1.067 72 M CA 1.141 56.520 55.300 0.132 0.000 1.116 72 M CB -0.160 32.539 32.600 0.165 0.000 1.348 72 M HN 0.219 nan 8.290 nan 0.000 0.407 73 I N -0.336 120.296 120.570 0.103 0.000 2.252 73 I HA -0.199 3.983 4.170 0.020 0.000 0.245 73 I C 2.444 178.594 176.117 0.056 0.000 1.102 73 I CA 1.339 62.689 61.300 0.083 0.000 1.385 73 I CB -1.536 36.513 38.000 0.081 0.000 1.064 73 I HN 0.233 nan 8.210 nan 0.000 0.414 74 S N 0.711 116.432 115.700 0.035 0.000 2.359 74 S HA -0.194 4.288 4.470 0.020 0.000 0.223 74 S C 2.079 176.672 174.600 -0.011 0.000 1.039 74 S CA 2.161 60.360 58.200 -0.001 0.000 1.042 74 S CB -0.473 62.715 63.200 -0.020 0.000 0.915 74 S HN 0.490 nan 8.310 nan 0.000 0.439 75 T N 2.021 116.581 114.554 0.009 0.000 2.708 75 T HA -0.114 4.248 4.350 0.020 0.000 0.266 75 T C 1.852 176.591 174.700 0.065 0.000 1.037 75 T CA 1.661 63.752 62.100 -0.014 0.000 1.146 75 T CB -0.353 68.542 68.868 0.044 0.000 0.865 75 T HN 0.263 nan 8.240 nan 0.000 0.435 76 M N 1.032 120.715 119.600 0.139 0.000 2.080 76 M HA 0.008 4.500 4.480 0.020 0.000 0.260 76 M C 1.902 178.272 176.300 0.117 0.000 1.068 76 M CA 1.472 56.880 55.300 0.179 0.000 1.109 76 M CB -0.721 31.954 32.600 0.124 0.000 1.342 76 M HN 0.239 nan 8.290 nan 0.000 0.405 77 I N -0.488 120.111 120.570 0.047 0.000 2.163 77 I HA -0.230 3.952 4.170 0.020 0.000 0.243 77 I C 2.405 178.490 176.117 -0.052 0.000 1.085 77 I CA 1.436 62.730 61.300 -0.008 0.000 1.347 77 I CB -1.254 36.731 38.000 -0.024 0.000 1.044 77 I HN 0.509 nan 8.210 nan 0.000 0.408 78 G N -0.062 108.695 108.800 -0.073 0.000 2.446 78 G HA2 -0.283 3.689 3.960 0.020 0.000 0.217 78 G HA3 -0.283 3.689 3.960 0.020 0.000 0.217 78 G C 1.489 176.347 174.900 -0.070 0.000 1.168 78 G CA 0.752 45.780 45.100 -0.120 0.000 0.771 78 G HN 0.260 nan 8.290 nan 0.000 0.551 79 Y N 0.499 120.780 120.300 -0.031 0.000 2.224 79 Y HA 0.060 4.617 4.550 0.012 0.000 0.289 79 Y C 2.773 178.658 175.900 -0.024 0.000 1.146 79 Y CA 0.708 58.795 58.100 -0.022 0.000 1.182 79 Y CB -0.354 38.097 38.460 -0.015 0.000 0.983 79 Y HN 0.075 nan 8.280 nan 0.000 0.524 80 L N -0.830 120.475 121.223 0.137 0.000 2.275 80 L HA -0.184 4.168 4.340 0.020 0.000 0.215 80 L C 1.727 178.612 176.870 0.025 0.000 1.119 80 L CA 0.861 55.740 54.840 0.064 0.000 0.790 80 L CB -0.375 41.709 42.059 0.042 0.000 0.919 80 L HN 0.248 nan 8.230 nan 0.000 0.443 81 L N -0.773 120.443 121.223 -0.012 0.000 2.591 81 L HA 0.035 4.387 4.340 0.020 0.000 0.228 81 L C 0.672 177.551 176.870 0.015 0.000 1.133 81 L CA -0.129 54.689 54.840 -0.037 0.000 0.880 81 L CB -0.174 41.804 42.059 -0.136 0.000 1.033 81 L HN 0.191 nan 8.230 nan 0.000 0.450 82 E N 1.149 121.373 120.200 0.040 0.000 2.465 82 E HA -0.108 4.254 4.350 0.020 0.000 0.260 82 E C -0.046 176.593 176.600 0.064 0.000 0.980 82 E CA 0.140 56.574 56.400 0.057 0.000 0.927 82 E CB 0.268 30.016 29.700 0.080 0.000 0.934 82 E HN 0.166 nan 8.360 nan 0.000 0.459 83 D N -0.339 120.108 120.400 0.079 0.000 3.059 83 D HA -0.221 4.431 4.640 0.020 0.000 0.220 83 D C -0.117 176.241 176.300 0.096 0.000 1.169 83 D CA 1.138 55.188 54.000 0.085 0.000 0.902 83 D CB -1.459 39.374 40.800 0.054 0.000 1.116 83 D HN 0.538 nan 8.370 nan 0.000 0.417 84 A N 0.897 123.790 122.820 0.121 0.000 2.498 84 A HA 0.409 4.741 4.320 0.020 0.000 0.239 84 A C -1.714 175.981 177.584 0.185 0.000 1.068 84 A CA -0.540 51.576 52.037 0.132 0.000 0.766 84 A CB 0.237 19.313 19.000 0.127 0.000 1.003 84 A HN -0.005 nan 8.150 nan 0.000 0.497 85 P HA 0.334 nan 4.420 nan 0.000 0.279 85 P C -0.448 176.939 177.300 0.145 0.000 1.239 85 P CA 0.116 63.236 63.100 0.034 0.000 0.789 85 P CB 0.518 32.220 31.700 0.003 0.000 0.933 86 F N -0.140 119.825 119.950 0.025 0.000 3.031 86 F HA 0.613 5.148 4.527 0.014 0.000 0.365 86 F C 0.175 175.988 175.800 0.020 0.000 1.128 86 F CA -0.288 57.728 58.000 0.027 0.000 1.068 86 F CB 0.217 39.236 39.000 0.031 0.000 1.280 86 F HN 0.461 nan 8.300 nan 0.000 0.529 87 G N 0.141 108.782 108.800 -0.266 0.000 2.606 87 G HA2 0.447 4.419 3.960 0.020 0.000 0.300 87 G HA3 0.447 4.419 3.960 0.020 0.000 0.300 87 G C -2.579 172.235 174.900 -0.143 0.000 1.360 87 G CA -1.130 43.892 45.100 -0.129 0.000 0.783 87 G HN -0.316 nan 8.290 nan 0.000 0.484 88 P HA -0.061 nan 4.420 nan 0.000 0.216 88 P C 1.450 178.699 177.300 -0.084 0.000 1.150 88 P CA 1.340 64.402 63.100 -0.063 0.000 0.843 88 P CB 0.303 31.982 31.700 -0.035 0.000 0.787 89 E N -0.609 119.521 120.200 -0.116 0.000 2.110 89 E HA -0.186 4.176 4.350 0.020 0.000 0.193 89 E C 1.529 178.055 176.600 -0.123 0.000 0.988 89 E CA 1.069 57.403 56.400 -0.111 0.000 0.804 89 E CB -0.393 29.235 29.700 -0.120 0.000 0.745 89 E HN 0.387 nan 8.360 nan 0.000 0.458 90 D N 0.608 120.901 120.400 -0.178 0.000 2.144 90 D HA -0.125 4.527 4.640 0.020 0.000 0.200 90 D C 2.111 178.358 176.300 -0.087 0.000 0.978 90 D CA 0.770 54.680 54.000 -0.149 0.000 0.833 90 D CB -0.099 40.577 40.800 -0.207 0.000 0.961 90 D HN 0.213 nan 8.370 nan 0.000 0.470 91 L N 0.731 121.909 121.223 -0.076 0.000 2.141 91 L HA -0.105 4.247 4.340 0.020 0.000 0.209 91 L C 2.545 179.393 176.870 -0.037 0.000 1.094 91 L CA 0.815 55.627 54.840 -0.045 0.000 0.763 91 L CB -0.275 41.763 42.059 -0.036 0.000 0.908 91 L HN -0.035 nan 8.230 nan 0.000 0.437 92 K N 0.691 121.065 120.400 -0.042 0.000 2.097 92 K HA -0.208 4.124 4.320 0.020 0.000 0.205 92 K C 2.323 178.905 176.600 -0.030 0.000 1.050 92 K CA 1.113 57.381 56.287 -0.032 0.000 0.938 92 K CB 0.040 32.520 32.500 -0.033 0.000 0.718 92 K HN 0.117 nan 8.250 nan 0.000 0.442 93 R N 0.011 120.489 120.500 -0.037 0.000 2.092 93 R HA -0.114 4.237 4.340 0.020 0.000 0.231 93 R C -0.351 175.935 176.300 -0.024 0.000 1.119 93 R CA 1.711 57.793 56.100 -0.031 0.000 0.970 93 R CB 0.221 30.498 30.300 -0.038 0.000 0.864 93 R HN 0.088 nan 8.270 nan 0.000 0.440 94 D N -1.715 118.670 120.400 -0.025 0.000 2.318 94 D HA 0.160 4.812 4.640 0.020 0.000 0.233 94 D C -2.304 173.987 176.300 -0.016 0.000 1.348 94 D CA -1.799 52.190 54.000 -0.017 0.000 0.983 94 D CB 1.812 42.604 40.800 -0.014 0.000 1.416 94 D HN -0.157 nan 8.370 nan 0.000 0.558 95 P HA -0.126 nan 4.420 nan 0.000 0.221 95 P C 1.325 178.621 177.300 -0.006 0.000 1.145 95 P CA 1.018 64.111 63.100 -0.011 0.000 0.795 95 P CB 0.199 31.894 31.700 -0.009 0.000 0.775 96 S N -1.053 114.644 115.700 -0.005 0.000 2.474 96 S HA -0.071 4.411 4.470 0.020 0.000 0.235 96 S C 1.748 176.349 174.600 0.002 0.000 0.997 96 S CA 0.668 58.867 58.200 -0.001 0.000 0.949 96 S CB -1.536 61.664 63.200 0.000 0.000 0.766 96 S HN 0.124 nan 8.310 nan 0.000 0.517 97 L N 0.912 122.134 121.223 -0.002 0.000 2.450 97 L HA 0.011 4.363 4.340 0.020 0.000 0.224 97 L C 2.928 179.802 176.870 0.007 0.000 1.149 97 L CA 0.684 55.525 54.840 0.002 0.000 0.816 97 L CB -0.740 41.314 42.059 -0.008 0.000 0.932 97 L HN 0.472 nan 8.230 nan 0.000 0.449 98 A N -0.165 122.658 122.820 0.004 0.000 1.940 98 A HA -0.211 4.121 4.320 0.020 0.000 0.219 98 A C 2.377 179.970 177.584 0.016 0.000 1.176 98 A CA 2.349 54.392 52.037 0.009 0.000 0.631 98 A CB -0.725 18.279 19.000 0.006 0.000 0.814 98 A HN 0.370 nan 8.150 nan 0.000 0.446 99 T N -0.322 114.241 114.554 0.015 0.000 2.777 99 T HA -0.113 4.249 4.350 0.020 0.000 0.266 99 T C 2.035 176.750 174.700 0.025 0.000 1.040 99 T CA 1.896 64.007 62.100 0.018 0.000 1.141 99 T CB -0.550 68.327 68.868 0.015 0.000 0.868 99 T HN 0.564 nan 8.240 nan 0.000 0.444 100 T N 2.408 116.978 114.554 0.026 0.000 2.652 100 T HA -0.059 4.303 4.350 0.020 0.000 0.267 100 T C 2.080 176.809 174.700 0.048 0.000 1.039 100 T CA 1.281 63.403 62.100 0.036 0.000 1.153 100 T CB -0.412 68.476 68.868 0.034 0.000 0.863 100 T HN 0.309 nan 8.240 nan 0.000 0.428 101 M N 0.924 120.551 119.600 0.046 0.000 2.108 101 M HA -0.101 4.391 4.480 0.020 0.000 0.261 101 M C 2.792 179.124 176.300 0.053 0.000 1.066 101 M CA 1.648 56.982 55.300 0.058 0.000 1.107 101 M CB -0.504 32.126 32.600 0.049 0.000 1.356 101 M HN 0.317 nan 8.290 nan 0.000 0.406 102 A N 0.215 123.059 122.820 0.040 0.000 1.978 102 A HA -0.069 4.263 4.320 0.020 0.000 0.220 102 A C 2.253 179.859 177.584 0.037 0.000 1.170 102 A CA 1.897 53.954 52.037 0.035 0.000 0.636 102 A CB -1.277 17.739 19.000 0.026 0.000 0.810 102 A HN 0.585 nan 8.150 nan 0.000 0.448 103 G N -1.647 107.178 108.800 0.042 0.000 2.880 103 G HA2 0.310 4.282 3.960 0.020 0.000 0.209 103 G HA3 0.310 4.282 3.960 0.020 0.000 0.209 103 G C 0.666 175.600 174.900 0.057 0.000 1.157 103 G CA -0.198 44.929 45.100 0.044 0.000 0.779 103 G HN 0.445 nan 8.290 nan 0.000 0.539 104 M N 0.593 120.236 119.600 0.070 0.000 2.202 104 M HA 0.201 4.693 4.480 0.020 0.000 0.316 104 M C -0.231 176.110 176.300 0.068 0.000 1.138 104 M CA -0.590 54.770 55.300 0.099 0.000 1.151 104 M CB 0.882 33.559 32.600 0.129 0.000 1.422 104 M HN -0.109 nan 8.290 nan 0.000 0.471 105 D N 1.839 122.271 120.400 0.054 0.000 2.339 105 D HA 0.146 4.798 4.640 0.020 0.000 0.256 105 D C -1.888 174.414 176.300 0.003 0.000 1.214 105 D CA -1.824 52.142 54.000 -0.056 0.000 0.877 105 D CB 1.117 41.723 40.800 -0.322 0.000 1.111 105 D HN 0.182 nan 8.370 nan 0.000 0.478 106 P HA -0.119 nan 4.420 nan 0.000 0.219 106 P C 0.676 177.995 177.300 0.031 0.000 1.146 106 P CA 1.041 64.163 63.100 0.037 0.000 0.808 106 P CB 0.292 32.006 31.700 0.023 0.000 0.779 107 E N -1.985 118.217 120.200 0.004 0.000 2.358 107 E HA -0.150 4.212 4.350 0.020 0.000 0.195 107 E C 1.745 178.421 176.600 0.127 0.000 1.010 107 E CA 0.351 56.759 56.400 0.013 0.000 0.856 107 E CB -0.476 29.226 29.700 0.003 0.000 0.795 107 E HN 0.530 nan 8.360 nan 0.000 0.504 108 H N 0.329 119.466 119.070 0.111 0.000 2.319 108 H HA -0.143 4.420 4.556 0.010 0.000 0.297 108 H C 2.646 178.002 175.328 0.046 0.000 1.097 108 H CA 1.668 57.788 56.048 0.119 0.000 1.285 108 H CB 0.224 30.031 29.762 0.075 0.000 1.368 108 H HN 0.153 nan 8.280 nan 0.000 0.495 109 S N 0.316 116.083 115.700 0.111 0.000 2.356 109 S HA -0.107 4.375 4.470 0.020 0.000 0.219 109 S C 2.125 176.646 174.600 -0.131 0.000 1.036 109 S CA 0.789 58.934 58.200 -0.092 0.000 0.965 109 S CB -0.542 62.568 63.200 -0.150 0.000 0.864 109 S HN 0.234 nan 8.310 nan 0.000 0.471 110 L N 1.766 122.943 121.223 -0.078 0.000 2.056 110 L HA 0.126 4.478 4.340 0.020 0.000 0.207 110 L C 2.337 179.129 176.870 -0.131 0.000 1.078 110 L CA 1.529 56.313 54.840 -0.093 0.000 0.749 110 L CB -0.579 41.450 42.059 -0.050 0.000 0.901 110 L HN 0.284 nan 8.230 nan 0.000 0.433 111 V N -1.262 118.539 119.914 -0.188 0.000 2.575 111 V HA -0.086 4.046 4.120 0.020 0.000 0.242 111 V C 2.013 177.846 176.094 -0.436 0.000 1.045 111 V CA 1.233 63.311 62.300 -0.370 0.000 1.065 111 V CB -0.619 30.863 31.823 -0.568 0.000 0.717 111 V HN 0.490 nan 8.190 nan 0.000 0.467 112 H N -0.105 118.960 119.070 -0.008 0.000 2.652 112 H HA 0.322 4.891 4.556 0.020 0.000 0.274 112 H C 1.786 177.091 175.328 -0.040 0.000 1.021 112 H CA 0.738 56.783 56.048 -0.006 0.000 1.187 112 H CB 0.532 30.319 29.762 0.042 0.000 1.505 112 H HN 0.488 nan 8.280 nan 0.000 0.530 113 G N 1.816 110.609 108.800 -0.011 0.000 2.246 113 G HA2 -0.276 3.696 3.960 0.020 0.000 0.273 113 G HA3 -0.276 3.696 3.960 0.020 0.000 0.273 113 G C 0.413 175.272 174.900 -0.068 0.000 1.055 113 G CA 0.261 45.314 45.100 -0.078 0.000 0.851 113 G HN 0.516 nan 8.290 nan 0.000 0.500 114 L N -2.064 119.130 121.223 -0.047 0.000 3.550 114 L HA -0.188 4.164 4.340 0.020 0.000 0.523 114 L C 0.104 176.940 176.870 -0.057 0.000 1.312 114 L CA 0.821 55.633 54.840 -0.047 0.000 0.864 114 L CB -1.494 40.533 42.059 -0.053 0.000 1.592 114 L HN 0.631 nan 8.230 nan 0.000 0.859 115 N N -0.368 118.322 118.700 -0.017 0.000 2.455 115 N HA 0.713 5.465 4.740 0.020 0.000 0.278 115 N C -0.079 175.387 175.510 -0.073 0.000 1.291 115 N CA -0.014 53.004 53.050 -0.055 0.000 0.780 115 N CB 1.709 40.188 38.487 -0.015 0.000 1.520 115 N HN 0.232 nan 8.380 nan 0.000 0.486 116 A N 0.582 123.330 122.820 -0.120 0.000 2.483 116 A HA 0.350 4.682 4.320 0.020 0.000 0.238 116 A C 0.760 178.184 177.584 -0.265 0.000 1.070 116 A CA 0.076 52.057 52.037 -0.094 0.000 0.770 116 A CB -0.106 18.850 19.000 -0.073 0.000 1.008 116 A HN 0.655 nan 8.150 nan 0.000 0.497 117 S N 0.719 116.284 115.700 -0.225 0.000 2.758 117 S HA 0.621 5.103 4.470 0.020 0.000 0.292 117 S C 0.051 174.571 174.600 -0.134 0.000 1.131 117 S CA -0.692 57.267 58.200 -0.402 0.000 0.997 117 S CB 0.856 63.918 63.200 -0.230 0.000 1.111 117 S HN 0.576 nan 8.310 nan 0.000 0.552 118 L N 1.431 122.615 121.223 -0.065 0.000 2.984 118 L HA 0.398 4.750 4.340 0.020 0.000 0.246 118 L C -0.211 176.727 176.870 0.114 0.000 1.268 118 L CA -0.367 54.483 54.840 0.017 0.000 1.054 118 L CB -0.763 41.302 42.059 0.011 0.000 1.393 118 L HN 0.522 nan 8.230 nan 0.000 0.532 119 N N 0.230 118.984 118.700 0.089 0.000 2.525 119 N HA 0.268 5.020 4.740 0.020 0.000 0.288 119 N C -0.281 175.298 175.510 0.115 0.000 1.242 119 N CA -0.608 52.513 53.050 0.117 0.000 0.905 119 N CB 0.873 39.405 38.487 0.074 0.000 1.258 119 N HN 0.067 nan 8.380 nan 0.000 0.551 120 N N -0.310 118.461 118.700 0.119 0.000 2.366 120 N HA 0.288 5.040 4.740 0.020 0.000 0.277 120 N C -2.178 173.364 175.510 0.054 0.000 1.275 120 N CA -1.193 51.916 53.050 0.097 0.000 0.964 120 N CB -0.546 38.002 38.487 0.101 0.000 1.167 120 N HN 0.130 nan 8.380 nan 0.000 0.568 121 P HA -0.029 nan 4.420 nan 0.000 0.221 121 P C 0.037 177.342 177.300 0.009 0.000 1.145 121 P CA 1.215 64.333 63.100 0.030 0.000 0.795 121 P CB 0.085 31.811 31.700 0.045 0.000 0.775 122 N N -1.587 117.124 118.700 0.019 0.000 2.268 122 N HA 0.132 4.884 4.740 0.020 0.000 0.204 122 N C 1.196 176.711 175.510 0.009 0.000 1.124 122 N CA 0.788 53.846 53.050 0.013 0.000 0.838 122 N CB 0.021 38.521 38.487 0.022 0.000 0.994 122 N HN 0.080 nan 8.380 nan 0.000 0.489 123 G N 0.159 108.963 108.800 0.007 0.000 2.159 123 G HA2 -0.276 3.696 3.960 0.020 0.000 0.256 123 G HA3 -0.276 3.696 3.960 0.020 0.000 0.256 123 G C 0.247 175.166 174.900 0.033 0.000 0.977 123 G CA 0.231 45.338 45.100 0.012 0.000 0.652 123 G HN 0.579 nan 8.290 nan 0.000 0.531 124 A N 0.254 123.100 122.820 0.044 0.000 2.354 124 A HA 0.829 5.161 4.320 0.020 0.000 0.281 124 A C 0.980 178.608 177.584 0.074 0.000 1.174 124 A CA 0.903 52.967 52.037 0.046 0.000 0.828 124 A CB 0.441 19.471 19.000 0.051 0.000 1.099 124 A HN 2.094 nan 8.150 nan 0.000 0.516 125 A N 2.602 125.452 122.820 0.049 0.000 2.511 125 A HA 0.324 4.656 4.320 0.020 0.000 0.242 125 A C 0.088 177.728 177.584 0.094 0.000 1.069 125 A CA -0.206 51.879 52.037 0.080 0.000 0.763 125 A CB -0.158 18.866 19.000 0.041 0.000 1.001 125 A HN 1.091 nan 8.150 nan 0.000 0.498 126 W N 3.099 124.419 121.300 0.034 0.000 2.231 126 W HA 0.351 5.020 4.660 0.016 0.000 0.341 126 W C 0.305 176.742 176.519 -0.137 0.000 1.298 126 W CA 1.247 58.627 57.345 0.059 0.000 1.266 126 W CB 0.348 29.865 29.460 0.095 0.000 1.172 126 W HN 0.907 nan 8.180 nan 0.000 0.568 127 N N 2.902 120.867 118.700 -1.225 0.000 2.494 127 N HA 0.560 5.312 4.740 0.020 0.000 0.270 127 N C -0.173 174.429 175.510 -1.512 0.000 1.285 127 N CA -0.324 52.102 53.050 -1.039 0.000 0.812 127 N CB 1.299 39.373 38.487 -0.689 0.000 1.557 127 N HN 0.374 nan 8.380 nan 0.000 0.487 128 A N 0.233 122.581 122.820 -0.787 0.000 2.121 128 A HA 0.122 4.454 4.320 0.020 0.000 0.218 128 A C 1.832 179.153 177.584 -0.439 0.000 1.154 128 A CA 1.340 53.067 52.037 -0.517 0.000 0.679 128 A CB -1.402 17.509 19.000 -0.149 0.000 0.795 128 A HN 0.846 nan 8.150 nan 0.000 0.458 129 G N -1.698 106.796 108.800 -0.511 0.000 2.535 129 G HA2 -0.149 3.823 3.960 0.020 0.000 0.218 129 G HA3 -0.149 3.823 3.960 0.020 0.000 0.218 129 G C 1.120 175.849 174.900 -0.286 0.000 1.122 129 G CA 0.798 45.681 45.100 -0.362 0.000 0.769 129 G HN 0.556 nan 8.290 nan 0.000 0.549 130 Y N 0.145 120.161 120.300 -0.474 0.000 2.561 130 Y HA 0.195 4.757 4.550 0.021 0.000 0.291 130 Y C 1.306 177.074 175.900 -0.220 0.000 1.141 130 Y CA -1.040 56.806 58.100 -0.423 0.000 1.303 130 Y CB -0.428 37.695 38.460 -0.562 0.000 1.015 130 Y HN -0.081 nan 8.280 nan 0.000 0.547 131 V N 0.496 120.380 119.914 -0.051 0.000 2.481 131 V HA 0.309 4.441 4.120 0.020 0.000 0.286 131 V C 0.214 176.185 176.094 -0.205 0.000 1.042 131 V CA -0.563 61.723 62.300 -0.023 0.000 0.928 131 V CB 1.581 33.439 31.823 0.058 0.000 0.986 131 V HN 0.004 nan 8.190 nan 0.000 0.462 132 T N 3.394 117.673 114.554 -0.458 0.000 2.812 132 T HA 0.481 4.843 4.350 0.020 0.000 0.282 132 T C -0.400 174.071 174.700 -0.382 0.000 0.990 132 T CA -0.350 61.389 62.100 -0.602 0.000 0.960 132 T CB 1.280 69.382 68.868 -1.276 0.000 0.948 132 T HN 0.661 nan 8.240 nan 0.000 0.438 133 S N 1.653 117.226 115.700 -0.211 0.000 2.673 133 S HA 0.357 4.839 4.470 0.020 0.000 0.256 133 S C 0.911 175.460 174.600 -0.086 0.000 1.141 133 S CA -0.502 57.632 58.200 -0.110 0.000 1.109 133 S CB 0.435 63.616 63.200 -0.032 0.000 1.101 133 S HN 0.697 nan 8.310 nan 0.000 0.471 134 S N 2.893 118.539 115.700 -0.090 0.000 2.503 134 S HA 0.420 4.902 4.470 0.020 0.000 0.215 134 S C 1.602 176.172 174.600 -0.049 0.000 1.003 134 S CA 0.773 58.929 58.200 -0.073 0.000 0.910 134 S CB 0.081 63.233 63.200 -0.080 0.000 0.790 134 S HN 1.966 nan 8.310 nan 0.000 0.514 135 G N 1.593 110.370 108.800 -0.039 0.000 2.234 135 G HA2 -0.241 3.731 3.960 0.020 0.000 0.235 135 G HA3 -0.241 3.731 3.960 0.020 0.000 0.235 135 G C -0.077 174.791 174.900 -0.054 0.000 0.997 135 G CA 0.087 45.168 45.100 -0.031 0.000 0.623 135 G HN 0.679 nan 8.290 nan 0.000 0.514 136 N N 0.738 119.395 118.700 -0.072 0.000 2.476 136 N HA 0.499 5.250 4.740 0.020 0.000 0.257 136 N C 1.330 176.781 175.510 -0.097 0.000 0.970 136 N CA -0.540 52.445 53.050 -0.109 0.000 0.938 136 N CB 1.148 39.567 38.487 -0.113 0.000 1.144 136 N HN 0.176 nan 8.380 nan 0.000 0.500 137 L N 2.825 123.982 121.223 -0.111 0.000 2.492 137 L HA 0.005 4.357 4.340 0.020 0.000 0.223 137 L C 1.895 178.700 176.870 -0.109 0.000 1.132 137 L CA 0.272 55.054 54.840 -0.096 0.000 0.850 137 L CB 0.107 42.117 42.059 -0.082 0.000 0.966 137 L HN 0.361 nan 8.230 nan 0.000 0.454 138 V N 0.293 120.139 119.914 -0.113 0.000 2.295 138 V HA -0.272 3.860 4.120 0.020 0.000 0.246 138 V C 2.814 178.884 176.094 -0.039 0.000 1.049 138 V CA 1.886 64.147 62.300 -0.065 0.000 1.024 138 V CB -0.997 30.802 31.823 -0.040 0.000 0.648 138 V HN 0.473 nan 8.190 nan 0.000 0.447 139 A N 0.272 123.069 122.820 -0.039 0.000 1.877 139 A HA -0.245 4.087 4.320 0.020 0.000 0.216 139 A C 1.953 179.552 177.584 0.025 0.000 1.186 139 A CA 2.177 54.211 52.037 -0.004 0.000 0.620 139 A CB -0.666 18.323 19.000 -0.018 0.000 0.822 139 A HN 0.547 nan 8.150 nan 0.000 0.443 140 D N -0.816 119.581 120.400 -0.005 0.000 2.234 140 D HA -0.050 4.602 4.640 0.020 0.000 0.205 140 D C 1.933 178.242 176.300 0.016 0.000 0.962 140 D CA 0.719 54.736 54.000 0.029 0.000 0.855 140 D CB -0.252 40.534 40.800 -0.024 0.000 0.951 140 D HN 0.255 nan 8.370 nan 0.000 0.500 141 M N 0.240 119.802 119.600 -0.063 0.000 2.175 141 M HA -0.035 4.457 4.480 0.020 0.000 0.264 141 M C 2.013 178.272 176.300 -0.068 0.000 1.063 141 M CA 1.042 56.267 55.300 -0.126 0.000 1.119 141 M CB -0.569 31.968 32.600 -0.104 0.000 1.377 141 M HN 0.013 nan 8.290 nan 0.000 0.415 142 R N -0.753 119.745 120.500 -0.003 0.000 2.073 142 R HA -0.166 4.186 4.340 0.020 0.000 0.234 142 R C 2.135 178.455 176.300 0.034 0.000 1.134 142 R CA 1.561 57.672 56.100 0.018 0.000 0.952 142 R CB -0.712 29.610 30.300 0.037 0.000 0.850 142 R HN 0.250 nan 8.270 nan 0.000 0.433 143 F N 2.583 122.513 119.950 -0.034 0.000 2.120 143 F HA -0.253 4.286 4.527 0.021 0.000 0.300 143 F C 1.739 177.542 175.800 0.006 0.000 1.095 143 F CA 1.629 59.641 58.000 0.020 0.000 1.249 143 F CB -0.192 38.836 39.000 0.047 0.000 0.995 143 F HN -0.028 nan 8.300 nan 0.000 0.480 144 N N 0.425 119.071 118.700 -0.090 0.000 2.188 144 N HA -0.143 4.609 4.740 0.020 0.000 0.184 144 N C 2.079 177.475 175.510 -0.190 0.000 1.018 144 N CA 1.624 54.482 53.050 -0.320 0.000 0.858 144 N CB -0.826 36.947 38.487 -1.189 0.000 0.989 144 N HN 0.272 nan 8.380 nan 0.000 0.426 145 V N 0.919 120.772 119.914 -0.102 0.000 2.287 145 V HA -0.179 3.953 4.120 0.020 0.000 0.248 145 V C 2.439 178.467 176.094 -0.110 0.000 1.053 145 V CA 1.215 63.518 62.300 0.005 0.000 1.027 145 V CB -0.563 31.269 31.823 0.014 0.000 0.646 145 V HN 0.069 nan 8.190 nan 0.000 0.447 146 V N -0.237 119.540 119.914 -0.229 0.000 2.343 146 V HA -0.225 3.907 4.120 0.020 0.000 0.247 146 V C 2.696 178.442 176.094 -0.580 0.000 1.051 146 V CA 1.940 64.003 62.300 -0.395 0.000 1.036 146 V CB -0.830 30.747 31.823 -0.410 0.000 0.654 146 V HN 0.418 nan 8.190 nan 0.000 0.451 147 R N 0.324 120.513 120.500 -0.517 0.000 2.083 147 R HA -0.154 4.198 4.340 0.020 0.000 0.237 147 R C 2.176 178.420 176.300 -0.093 0.000 1.137 147 R CA 1.694 57.630 56.100 -0.275 0.000 0.951 147 R CB -0.479 29.780 30.300 -0.068 0.000 0.851 147 R HN 0.548 nan 8.270 nan 0.000 0.434 148 E N -0.215 119.995 120.200 0.016 0.000 2.208 148 E HA -0.028 4.334 4.350 0.020 0.000 0.193 148 E C 1.964 178.543 176.600 -0.036 0.000 0.988 148 E CA 0.711 57.167 56.400 0.093 0.000 0.828 148 E CB 0.041 29.871 29.700 0.217 0.000 0.763 148 E HN 0.242 nan 8.360 nan 0.000 0.478 149 S N 1.266 116.884 115.700 -0.136 0.000 2.357 149 S HA -0.095 4.387 4.470 0.020 0.000 0.221 149 S C 1.755 176.216 174.600 -0.230 0.000 1.031 149 S CA 0.769 58.867 58.200 -0.170 0.000 0.982 149 S CB -0.013 63.072 63.200 -0.192 0.000 0.853 149 S HN 0.216 nan 8.310 nan 0.000 0.458 150 E N 1.795 121.747 120.200 -0.413 0.000 2.077 150 E HA -0.047 4.315 4.350 0.020 0.000 0.193 150 E C 2.352 178.828 176.600 -0.207 0.000 0.989 150 E CA 1.096 57.209 56.400 -0.477 0.000 0.800 150 E CB -0.527 28.459 29.700 -1.189 0.000 0.746 150 E HN 0.475 nan 8.360 nan 0.000 0.452 151 A N 1.504 124.259 122.820 -0.107 0.000 1.877 151 A HA -0.190 4.142 4.320 0.020 0.000 0.216 151 A C 2.239 179.824 177.584 0.002 0.000 1.186 151 A CA 1.721 53.773 52.037 0.024 0.000 0.620 151 A CB -0.501 18.556 19.000 0.095 0.000 0.822 151 A HN 0.121 nan 8.150 nan 0.000 0.443 152 R N -0.932 119.551 120.500 -0.029 0.000 2.115 152 R HA -0.082 4.270 4.340 0.020 0.000 0.230 152 R C 2.011 178.286 176.300 -0.043 0.000 1.111 152 R CA 1.311 57.388 56.100 -0.039 0.000 0.976 152 R CB -0.346 29.920 30.300 -0.056 0.000 0.870 152 R HN 0.456 nan 8.270 nan 0.000 0.445 153 L N 1.206 122.394 121.223 -0.058 0.000 2.017 153 L HA -0.196 4.156 4.340 0.020 0.000 0.208 153 L C 1.962 178.824 176.870 -0.014 0.000 1.073 153 L CA 1.821 56.633 54.840 -0.047 0.000 0.745 153 L CB -0.383 41.633 42.059 -0.071 0.000 0.894 153 L HN 0.217 nan 8.230 nan 0.000 0.432 154 Q N -1.232 118.568 119.800 -0.001 0.000 2.084 154 Q HA -0.169 4.183 4.340 0.020 0.000 0.202 154 Q C 2.191 178.216 176.000 0.042 0.000 0.978 154 Q CA 1.856 57.678 55.803 0.031 0.000 0.844 154 Q CB -0.292 28.479 28.738 0.055 0.000 0.898 154 Q HN 0.466 nan 8.270 nan 0.000 0.426 155 V N 0.578 120.513 119.914 0.035 0.000 2.407 155 V HA -0.268 3.864 4.120 0.020 0.000 0.248 155 V C 2.173 178.304 176.094 0.061 0.000 1.055 155 V CA 1.918 64.246 62.300 0.046 0.000 1.049 155 V CB -0.519 31.318 31.823 0.022 0.000 0.662 155 V HN 0.303 nan 8.190 nan 0.000 0.455 156 S N -0.373 115.341 115.700 0.025 0.000 2.356 156 S HA -0.213 4.269 4.470 0.020 0.000 0.223 156 S C 2.096 176.744 174.600 0.081 0.000 1.032 156 S CA 1.599 59.812 58.200 0.021 0.000 1.005 156 S CB -0.315 62.868 63.200 -0.028 0.000 0.867 156 S HN 0.553 nan 8.310 nan 0.000 0.449 157 R N 0.763 121.299 120.500 0.060 0.000 2.081 157 R HA 0.020 4.372 4.340 0.020 0.000 0.235 157 R C 2.270 178.622 176.300 0.087 0.000 1.131 157 R CA 1.124 57.264 56.100 0.067 0.000 0.960 157 R CB -0.598 29.730 30.300 0.046 0.000 0.856 157 R HN 0.338 nan 8.270 nan 0.000 0.436 158 L N -0.527 120.749 121.223 0.088 0.000 2.079 158 L HA -0.245 4.107 4.340 0.020 0.000 0.210 158 L C 2.345 179.272 176.870 0.095 0.000 1.081 158 L CA 1.292 56.181 54.840 0.082 0.000 0.752 158 L CB -0.498 41.609 42.059 0.080 0.000 0.896 158 L HN 0.224 nan 8.230 nan 0.000 0.433 159 Y N 0.174 120.481 120.300 0.011 0.000 2.256 159 Y HA -0.263 4.311 4.550 0.039 0.000 0.288 159 Y C 2.399 178.304 175.900 0.009 0.000 1.155 159 Y CA 1.737 59.842 58.100 0.009 0.000 1.203 159 Y CB 0.050 38.512 38.460 0.002 0.000 0.980 159 Y HN 0.048 nan 8.280 nan 0.000 0.530 160 S N -0.170 115.608 115.700 0.131 0.000 2.605 160 S HA 0.118 4.600 4.470 0.020 0.000 0.217 160 S C 1.092 175.697 174.600 0.009 0.000 0.958 160 S CA 0.237 58.473 58.200 0.060 0.000 0.919 160 S CB -0.164 63.097 63.200 0.102 0.000 0.780 160 S HN 0.471 nan 8.310 nan 0.000 0.507 161 M N 0.561 120.159 119.600 -0.002 0.000 2.346 161 M HA 0.184 4.676 4.480 0.020 0.000 0.280 161 M C 0.484 176.771 176.300 -0.023 0.000 1.075 161 M CA 0.209 55.509 55.300 -0.001 0.000 0.989 161 M CB 1.127 33.740 32.600 0.021 0.000 1.447 161 M HN 0.063 nan 8.290 nan 0.000 0.511 162 T N -0.443 114.071 114.554 -0.066 0.000 2.883 162 T HA 0.322 4.684 4.350 0.020 0.000 0.301 162 T C -0.412 174.210 174.700 -0.129 0.000 1.158 162 T CA -0.464 61.589 62.100 -0.078 0.000 1.007 162 T CB 1.749 70.574 68.868 -0.071 0.000 1.186 162 T HN 0.252 nan 8.240 nan 0.000 0.499 163 E N 1.015 121.156 120.200 -0.099 0.000 2.538 163 E HA 0.120 4.482 4.350 0.020 0.000 0.207 163 E C -0.524 176.019 176.600 -0.096 0.000 1.002 163 E CA -0.292 56.042 56.400 -0.109 0.000 0.952 163 E CB 0.529 30.189 29.700 -0.067 0.000 1.031 163 E HN 0.506 nan 8.360 nan 0.000 0.476 164 D N 1.761 122.109 120.400 -0.087 0.000 2.339 164 D HA -0.022 4.630 4.640 0.020 0.000 0.256 164 D C 0.780 177.038 176.300 -0.070 0.000 1.214 164 D CA 0.209 54.171 54.000 -0.064 0.000 0.877 164 D CB 1.030 41.801 40.800 -0.047 0.000 1.111 164 D HN -0.068 nan 8.370 nan 0.000 0.478 165 E N 2.582 122.750 120.200 -0.053 0.000 2.274 165 E HA -0.053 4.309 4.350 0.020 0.000 0.194 165 E C 1.775 178.367 176.600 -0.014 0.000 0.996 165 E CA 0.381 56.760 56.400 -0.035 0.000 0.840 165 E CB -0.022 29.666 29.700 -0.020 0.000 0.772 165 E HN 0.725 nan 8.360 nan 0.000 0.491 166 G N 0.935 109.717 108.800 -0.029 0.000 2.404 166 G HA2 -0.184 3.788 3.960 0.020 0.000 0.215 166 G HA3 -0.184 3.788 3.960 0.020 0.000 0.215 166 G C 1.819 176.717 174.900 -0.003 0.000 1.174 166 G CA 0.747 45.829 45.100 -0.030 0.000 0.780 166 G HN 0.182 nan 8.290 nan 0.000 0.537 167 V N 0.746 120.652 119.914 -0.012 0.000 2.287 167 V HA -0.193 3.939 4.120 0.020 0.000 0.248 167 V C 2.910 179.027 176.094 0.038 0.000 1.053 167 V CA 2.078 64.385 62.300 0.012 0.000 1.027 167 V CB -0.509 31.310 31.823 -0.006 0.000 0.646 167 V HN 0.294 nan 8.190 nan 0.000 0.447 168 R N -0.166 120.337 120.500 0.005 0.000 2.096 168 R HA -0.188 4.164 4.340 0.020 0.000 0.235 168 R C 2.151 178.546 176.300 0.159 0.000 1.127 168 R CA 1.739 57.869 56.100 0.051 0.000 0.968 168 R CB -0.463 29.782 30.300 -0.091 0.000 0.861 168 R HN 0.591 nan 8.270 nan 0.000 0.440 169 D N 0.622 121.101 120.400 0.132 0.000 2.104 169 D HA -0.215 4.436 4.640 0.020 0.000 0.194 169 D C 1.875 178.334 176.300 0.266 0.000 0.994 169 D CA 1.322 55.438 54.000 0.193 0.000 0.830 169 D CB 0.020 40.917 40.800 0.163 0.000 0.959 169 D HN 0.080 nan 8.370 nan 0.000 0.452 170 M N -0.346 119.393 119.600 0.232 0.000 2.086 170 M HA -0.154 4.338 4.480 0.020 0.000 0.261 170 M C 2.027 178.434 176.300 0.177 0.000 1.067 170 M CA 1.307 56.757 55.300 0.251 0.000 1.116 170 M CB -0.113 32.593 32.600 0.176 0.000 1.348 170 M HN 0.122 nan 8.290 nan 0.000 0.407 171 L N 0.010 121.322 121.223 0.149 0.000 2.079 171 L HA -0.247 4.105 4.340 0.020 0.000 0.210 171 L C 2.356 179.271 176.870 0.075 0.000 1.081 171 L CA 1.420 56.334 54.840 0.124 0.000 0.752 171 L CB -0.765 41.408 42.059 0.191 0.000 0.896 171 L HN 0.311 nan 8.230 nan 0.000 0.433 172 K N -0.511 119.950 120.400 0.102 0.000 2.147 172 K HA -0.198 4.134 4.320 0.020 0.000 0.205 172 K C 2.043 178.600 176.600 -0.071 0.000 1.049 172 K CA 1.450 57.744 56.287 0.012 0.000 0.936 172 K CB -0.237 32.300 32.500 0.062 0.000 0.722 172 K HN 0.130 nan 8.250 nan 0.000 0.446 173 F N 1.669 121.456 119.950 -0.272 0.000 2.113 173 F HA -0.112 4.424 4.527 0.015 0.000 0.297 173 F C 1.688 177.296 175.800 -0.320 0.000 1.103 173 F CA 1.210 58.929 58.000 -0.469 0.000 1.248 173 F CB -0.160 38.263 39.000 -0.963 0.000 0.999 173 F HN -0.140 nan 8.300 nan 0.000 0.475 174 L N -0.110 120.966 121.223 -0.244 0.000 2.046 174 L HA -0.235 4.117 4.340 0.020 0.000 0.208 174 L C 2.522 179.211 176.870 -0.302 0.000 1.077 174 L CA 1.114 55.752 54.840 -0.336 0.000 0.747 174 L CB -0.880 41.083 42.059 -0.159 0.000 0.896 174 L HN 0.228 nan 8.230 nan 0.000 0.432 175 L N -0.212 120.885 121.223 -0.210 0.000 2.043 175 L HA -0.262 4.089 4.340 0.020 0.000 0.212 175 L C 2.877 179.600 176.870 -0.246 0.000 1.075 175 L CA 1.411 56.138 54.840 -0.187 0.000 0.752 175 L CB -0.722 41.241 42.059 -0.160 0.000 0.891 175 L HN 0.283 nan 8.230 nan 0.000 0.432 176 A N -0.470 122.161 122.820 -0.315 0.000 1.898 176 A HA -0.149 4.183 4.320 0.020 0.000 0.216 176 A C 2.328 179.663 177.584 -0.415 0.000 1.181 176 A CA 1.075 52.915 52.037 -0.329 0.000 0.620 176 A CB -0.324 18.480 19.000 -0.327 0.000 0.819 176 A HN 0.239 nan 8.150 nan 0.000 0.442 177 R N 0.231 120.375 120.500 -0.593 0.000 2.096 177 R HA -0.105 4.247 4.340 0.020 0.000 0.235 177 R C 1.764 177.653 176.300 -0.685 0.000 1.127 177 R CA 1.599 57.301 56.100 -0.665 0.000 0.968 177 R CB -0.816 29.092 30.300 -0.653 0.000 0.861 177 R HN 0.748 nan 8.270 nan 0.000 0.440 178 E N -0.293 119.667 120.200 -0.399 0.000 2.150 178 E HA -0.091 4.271 4.350 0.020 0.000 0.193 178 E C 1.757 178.260 176.600 -0.161 0.000 0.985 178 E CA 1.353 57.632 56.400 -0.201 0.000 0.814 178 E CB -0.059 29.591 29.700 -0.084 0.000 0.752 178 E HN 0.256 nan 8.360 nan 0.000 0.466 179 T N 0.969 115.407 114.554 -0.194 0.000 2.652 179 T HA -0.246 4.116 4.350 0.020 0.000 0.267 179 T C 1.881 176.491 174.700 -0.149 0.000 1.039 179 T CA 1.716 63.728 62.100 -0.147 0.000 1.153 179 T CB -0.248 68.531 68.868 -0.148 0.000 0.863 179 T HN 0.103 nan 8.240 nan 0.000 0.428 180 Q N 0.764 120.432 119.800 -0.219 0.000 2.061 180 Q HA -0.168 4.183 4.340 0.020 0.000 0.204 180 Q C 1.858 177.776 176.000 -0.137 0.000 0.984 180 Q CA 2.003 57.694 55.803 -0.185 0.000 0.846 180 Q CB -0.558 28.049 28.738 -0.219 0.000 0.902 180 Q HN 0.801 nan 8.270 nan 0.000 0.421 181 H N -0.735 118.210 119.070 -0.208 0.000 2.357 181 H HA -0.066 4.502 4.556 0.020 0.000 0.301 181 H C 2.202 177.384 175.328 -0.244 0.000 1.082 181 H CA 0.997 56.833 56.048 -0.354 0.000 1.342 181 H CB 0.156 29.820 29.762 -0.163 0.000 1.389 181 H HN 0.402 nan 8.280 nan 0.000 0.511 182 Q N 0.613 120.443 119.800 0.051 0.000 2.077 182 Q HA -0.173 4.179 4.340 0.020 0.000 0.206 182 Q C 2.424 178.438 176.000 0.023 0.000 0.989 182 Q CA 1.368 57.212 55.803 0.067 0.000 0.853 182 Q CB -0.043 28.704 28.738 0.015 0.000 0.907 182 Q HN 0.484 nan 8.270 nan 0.000 0.418 183 L N 0.564 121.766 121.223 -0.035 0.000 2.056 183 L HA -0.234 4.117 4.340 0.020 0.000 0.207 183 L C 2.782 179.628 176.870 -0.041 0.000 1.078 183 L CA 1.436 56.256 54.840 -0.033 0.000 0.749 183 L CB -0.588 41.441 42.059 -0.050 0.000 0.901 183 L HN 0.367 nan 8.230 nan 0.000 0.433 184 Q N -0.588 119.140 119.800 -0.121 0.000 2.119 184 Q HA -0.200 4.152 4.340 0.020 0.000 0.201 184 Q C 2.093 178.059 176.000 -0.057 0.000 0.972 184 Q CA 1.573 57.290 55.803 -0.143 0.000 0.847 184 Q CB -0.481 28.093 28.738 -0.274 0.000 0.903 184 Q HN 0.295 nan 8.270 nan 0.000 0.433 185 F N 1.028 120.961 119.950 -0.028 0.000 2.259 185 F HA 0.065 4.603 4.527 0.018 0.000 0.298 185 F C 2.281 178.058 175.800 -0.038 0.000 1.088 185 F CA 0.690 58.657 58.000 -0.055 0.000 1.358 185 F CB -0.447 38.500 39.000 -0.088 0.000 1.040 185 F HN 0.034 nan 8.300 nan 0.000 0.505 186 M N -0.415 119.268 119.600 0.138 0.000 2.159 186 M HA -0.204 4.288 4.480 0.020 0.000 0.263 186 M C 2.248 178.581 176.300 0.056 0.000 1.063 186 M CA 1.512 56.856 55.300 0.072 0.000 1.110 186 M CB -0.307 32.319 32.600 0.044 0.000 1.374 186 M HN -0.099 nan 8.290 nan 0.000 0.411 187 K N 0.950 121.384 120.400 0.057 0.000 2.057 187 K HA -0.033 4.299 4.320 0.020 0.000 0.206 187 K C 1.787 178.434 176.600 0.079 0.000 1.050 187 K CA 1.819 58.142 56.287 0.060 0.000 0.935 187 K CB -0.509 32.024 32.500 0.056 0.000 0.715 187 K HN 0.231 nan 8.250 nan 0.000 0.439 188 A N 0.830 123.705 122.820 0.092 0.000 1.877 188 A HA -0.240 4.091 4.320 0.020 0.000 0.216 188 A C 2.241 179.759 177.584 -0.111 0.000 1.186 188 A CA 1.916 53.956 52.037 0.005 0.000 0.620 188 A CB -0.803 18.203 19.000 0.009 0.000 0.822 188 A HN 0.615 nan 8.150 nan 0.000 0.443 189 Q N -0.223 119.557 119.800 -0.035 0.000 2.045 189 Q HA -0.279 4.073 4.340 0.020 0.000 0.206 189 Q C 1.933 177.927 176.000 -0.009 0.000 0.991 189 Q CA 2.210 57.995 55.803 -0.030 0.000 0.851 189 Q CB -0.253 28.490 28.738 0.008 0.000 0.911 189 Q HN 0.777 nan 8.270 nan 0.000 0.418 190 E N 0.044 120.253 120.200 0.015 0.000 2.110 190 E HA -0.195 4.167 4.350 0.020 0.000 0.193 190 E C 2.014 178.634 176.600 0.032 0.000 0.988 190 E CA 1.278 57.694 56.400 0.026 0.000 0.804 190 E CB 0.008 29.727 29.700 0.031 0.000 0.745 190 E HN 0.489 nan 8.360 nan 0.000 0.458 191 E N 0.673 120.898 120.200 0.042 0.000 2.051 191 E HA -0.176 4.186 4.350 0.020 0.000 0.192 191 E C 2.215 178.847 176.600 0.053 0.000 0.991 191 E CA 0.808 57.251 56.400 0.072 0.000 0.799 191 E CB -0.075 29.726 29.700 0.168 0.000 0.748 191 E HN 0.227 nan 8.360 nan 0.000 0.449 192 L N 0.900 122.128 121.223 0.009 0.000 2.093 192 L HA -0.177 4.175 4.340 0.020 0.000 0.208 192 L C 2.285 179.240 176.870 0.141 0.000 1.085 192 L CA 1.102 55.992 54.840 0.083 0.000 0.755 192 L CB -0.277 41.771 42.059 -0.017 0.000 0.904 192 L HN 0.110 nan 8.230 nan 0.000 0.435 193 E N -0.112 120.132 120.200 0.075 0.000 2.110 193 E HA -0.285 4.077 4.350 0.020 0.000 0.193 193 E C 2.053 178.686 176.600 0.055 0.000 0.988 193 E CA 1.314 57.758 56.400 0.074 0.000 0.804 193 E CB -0.004 29.724 29.700 0.047 0.000 0.745 193 E HN 0.459 nan 8.360 nan 0.000 0.458 194 E N 1.234 121.452 120.200 0.030 0.000 2.072 194 E HA -0.229 4.133 4.350 0.020 0.000 0.191 194 E C 2.052 178.629 176.600 -0.039 0.000 0.985 194 E CA 1.105 57.507 56.400 0.004 0.000 0.801 194 E CB 0.102 29.805 29.700 0.005 0.000 0.750 194 E HN 0.016 nan 8.360 nan 0.000 0.452 195 K N -0.913 119.431 120.400 -0.092 0.000 2.025 195 K HA -0.154 4.178 4.320 0.020 0.000 0.207 195 K C 1.309 177.679 176.600 -0.382 0.000 1.049 195 K CA 1.511 57.617 56.287 -0.302 0.000 0.933 195 K CB -0.009 32.198 32.500 -0.489 0.000 0.714 195 K HN 0.193 nan 8.250 nan 0.000 0.438 196 Y N -1.043 119.268 120.300 0.017 0.000 2.498 196 Y HA 0.330 4.892 4.550 0.020 0.000 0.259 196 Y C 0.630 176.538 175.900 0.013 0.000 1.086 196 Y CA 0.310 58.419 58.100 0.014 0.000 1.287 196 Y CB 1.642 40.107 38.460 0.009 0.000 1.146 196 Y HN 0.231 nan 8.280 nan 0.000 0.523 197 G N -0.068 108.817 108.800 0.142 0.000 2.402 197 G HA2 -0.084 3.888 3.960 0.020 0.000 0.666 197 G HA3 -0.084 3.888 3.960 0.020 0.000 0.666 197 G C -0.313 174.634 174.900 0.080 0.000 1.402 197 G CA -0.447 44.708 45.100 0.092 0.000 0.920 197 G HN 0.006 nan 8.290 nan 0.000 0.651 198 I N 0.371 120.976 120.570 0.059 0.000 2.761 198 I HA 0.222 4.404 4.170 0.020 0.000 0.261 198 I C 0.941 177.085 176.117 0.046 0.000 1.198 198 I CA 0.127 61.457 61.300 0.050 0.000 1.482 198 I CB -0.102 37.924 38.000 0.044 0.000 1.100 198 I HN 0.438 nan 8.210 nan 0.000 0.445 199 I N 1.209 121.807 120.570 0.046 0.000 2.353 199 I HA 0.220 4.402 4.170 0.020 0.000 0.293 199 I C -0.155 175.982 176.117 0.033 0.000 0.992 199 I CA -0.577 60.745 61.300 0.036 0.000 1.268 199 I CB 1.028 39.049 38.000 0.034 0.000 1.387 199 I HN -0.375 nan 8.210 nan 0.000 0.478 200 V N 8.006 127.933 119.914 0.020 0.000 2.407 200 V HA 0.347 4.479 4.120 0.020 0.000 0.278 200 V C -1.745 174.348 176.094 -0.001 0.000 1.037 200 V CA -1.156 61.148 62.300 0.006 0.000 0.900 200 V CB 1.122 32.943 31.823 -0.003 0.000 0.983 200 V HN 0.684 nan 8.190 nan 0.000 0.459 201 P HA 0.326 nan 4.420 nan 0.000 0.276 201 P C 0.882 178.193 177.300 0.018 0.000 1.244 201 P CA -0.366 62.726 63.100 -0.013 0.000 0.801 201 P CB 0.919 32.602 31.700 -0.028 0.000 1.006 202 G N 0.499 109.326 108.800 0.044 0.000 2.920 202 G HA2 -0.072 3.899 3.960 0.020 0.000 0.208 202 G HA3 -0.072 3.899 3.960 0.020 0.000 0.208 202 G C 0.275 175.216 174.900 0.068 0.000 1.159 202 G CA 0.035 45.179 45.100 0.074 0.000 0.784 202 G HN 0.651 nan 8.290 nan 0.000 0.535 203 D N -0.379 120.053 120.400 0.054 0.000 2.615 203 D HA 0.142 4.794 4.640 0.020 0.000 0.236 203 D C 1.144 177.462 176.300 0.030 0.000 1.233 203 D CA -0.354 53.674 54.000 0.047 0.000 0.829 203 D CB 0.272 41.105 40.800 0.055 0.000 1.024 203 D HN 0.122 nan 8.370 nan 0.000 0.490 204 M N -0.269 119.347 119.600 0.027 0.000 2.414 204 M HA 0.172 4.664 4.480 0.020 0.000 0.357 204 M C 1.454 177.768 176.300 0.023 0.000 1.059 204 M CA -0.136 55.175 55.300 0.017 0.000 0.959 204 M CB 0.735 33.341 32.600 0.009 0.000 1.522 204 M HN 0.017 nan 8.290 nan 0.000 0.551 205 K N 1.332 121.751 120.400 0.033 0.000 2.097 205 K HA -0.099 4.233 4.320 0.020 0.000 0.205 205 K C 1.441 178.063 176.600 0.037 0.000 1.050 205 K CA 1.390 57.702 56.287 0.042 0.000 0.938 205 K CB 0.377 32.906 32.500 0.048 0.000 0.718 205 K HN 0.364 nan 8.250 nan 0.000 0.442 206 E N 0.390 120.608 120.200 0.029 0.000 2.077 206 E HA -0.177 4.185 4.350 0.020 0.000 0.193 206 E C 2.002 178.615 176.600 0.021 0.000 0.989 206 E CA 1.260 57.676 56.400 0.026 0.000 0.800 206 E CB -0.063 29.650 29.700 0.022 0.000 0.746 206 E HN 0.342 nan 8.360 nan 0.000 0.452 207 I N 1.693 122.268 120.570 0.007 0.000 2.252 207 I HA -0.177 4.005 4.170 0.020 0.000 0.245 207 I C 1.570 177.652 176.117 -0.057 0.000 1.102 207 I CA 0.465 61.753 61.300 -0.020 0.000 1.385 207 I CB -0.388 37.598 38.000 -0.024 0.000 1.064 207 I HN 0.150 nan 8.210 nan 0.000 0.414 208 E N 1.855 122.039 120.200 -0.027 0.000 2.408 208 E HA -0.078 4.284 4.350 0.020 0.000 0.259 208 E C -0.431 176.187 176.600 0.029 0.000 1.110 208 E CA -0.290 56.090 56.400 -0.033 0.000 0.929 208 E CB 0.312 30.030 29.700 0.031 0.000 0.971 208 E HN 0.227 nan 8.360 nan 0.000 0.438 209 H N 2.353 121.499 119.070 0.127 0.000 3.224 209 H HA 0.067 4.635 4.556 0.020 0.000 0.265 209 H C 0.388 175.798 175.328 0.136 0.000 1.461 209 H CA -0.327 55.816 56.048 0.158 0.000 1.509 209 H CB 0.343 30.286 29.762 0.302 0.000 1.686 209 H HN 0.497 nan 8.280 nan 0.000 0.514 210 S N 2.157 117.963 115.700 0.177 0.000 2.419 210 S HA -0.200 4.281 4.470 0.020 0.000 0.235 210 S C 1.975 176.602 174.600 0.045 0.000 1.019 210 S CA 1.274 59.543 58.200 0.114 0.000 0.982 210 S CB 0.098 63.341 63.200 0.071 0.000 0.789 210 S HN 0.783 nan 8.310 nan 0.000 0.490 211 E N 0.323 120.458 120.200 -0.109 0.000 2.265 211 E HA -0.149 4.213 4.350 0.020 0.000 0.196 211 E C 0.732 177.126 176.600 -0.343 0.000 0.996 211 E CA 1.020 57.235 56.400 -0.308 0.000 0.832 211 E CB -0.367 29.006 29.700 -0.546 0.000 0.756 211 E HN 0.584 nan 8.360 nan 0.000 0.491 212 F N 1.473 121.487 119.950 0.108 0.000 2.695 212 F HA 0.165 4.704 4.527 0.020 0.000 0.303 212 F C 2.247 178.114 175.800 0.112 0.000 1.091 212 F CA 0.351 58.411 58.000 0.100 0.000 1.300 212 F CB 0.497 39.554 39.000 0.094 0.000 1.071 212 F HN 0.070 nan 8.300 nan 0.000 0.578 213 S N -1.356 114.502 115.700 0.264 0.000 2.489 213 S HA -0.112 4.370 4.470 0.020 0.000 0.228 213 S C 0.831 175.468 174.600 0.063 0.000 0.995 213 S CA 0.982 59.297 58.200 0.193 0.000 0.934 213 S CB -0.539 62.797 63.200 0.226 0.000 0.771 213 S HN 0.452 nan 8.310 nan 0.000 0.522 214 H N -0.079 119.077 119.070 0.143 0.000 2.649 214 H HA 0.499 5.067 4.556 0.020 0.000 0.258 214 H C -0.988 174.494 175.328 0.257 0.000 1.165 214 H CA -0.382 55.777 56.048 0.184 0.000 1.006 214 H CB 0.830 30.632 29.762 0.066 0.000 1.743 214 H HN 0.186 nan 8.280 nan 0.000 0.609 215 V N 2.048 122.127 119.914 0.274 0.000 2.350 215 V HA 0.137 4.269 4.120 0.020 0.000 0.276 215 V C 0.338 176.518 176.094 0.144 0.000 1.028 215 V CA -0.582 61.846 62.300 0.212 0.000 0.860 215 V CB 1.552 33.485 31.823 0.183 0.000 0.990 215 V HN 0.338 nan 8.190 nan 0.000 0.453 216 L N 6.299 127.594 121.223 0.119 0.000 2.369 216 L HA 0.365 4.717 4.340 0.020 0.000 0.279 216 L C 0.028 176.849 176.870 -0.082 0.000 1.108 216 L CA 0.283 55.130 54.840 0.012 0.000 0.852 216 L CB 0.642 42.735 42.059 0.056 0.000 1.169 216 L HN 0.593 nan 8.230 nan 0.000 0.452 217 M N 4.343 123.903 119.600 -0.066 0.000 2.101 217 M HA 0.176 4.668 4.480 0.020 0.000 0.340 217 M C -0.159 176.027 176.300 -0.189 0.000 1.057 217 M CA -0.485 54.713 55.300 -0.170 0.000 0.984 217 M CB 1.169 33.765 32.600 -0.006 0.000 1.560 217 M HN 0.371 nan 8.290 nan 0.000 0.435 218 N N 2.538 120.999 118.700 -0.398 0.000 2.739 218 N HA 0.151 4.902 4.740 0.020 0.000 0.266 218 N C -0.320 175.042 175.510 -0.247 0.000 1.168 218 N CA 0.169 53.075 53.050 -0.240 0.000 1.055 218 N CB -0.013 38.300 38.487 -0.290 0.000 1.393 218 N HN 0.450 nan 8.380 nan 0.000 0.514 219 F N -0.090 119.835 119.950 -0.041 0.000 2.569 219 F HA 0.209 4.748 4.527 0.020 0.000 0.295 219 F C 1.498 177.293 175.800 -0.009 0.000 1.115 219 F CA 0.056 58.039 58.000 -0.029 0.000 1.450 219 F CB 0.239 39.220 39.000 -0.032 0.000 1.107 219 F HN 0.260 nan 8.300 nan 0.000 0.563 220 S N 0.239 116.032 115.700 0.155 0.000 2.475 220 S HA 0.169 4.650 4.470 0.020 0.000 0.298 220 S C 0.643 175.287 174.600 0.074 0.000 1.119 220 S CA -0.780 57.480 58.200 0.101 0.000 1.085 220 S CB 0.809 64.063 63.200 0.089 0.000 1.028 220 S HN 0.314 nan 8.310 nan 0.000 0.489 221 D N 3.264 123.699 120.400 0.058 0.000 2.371 221 D HA 0.082 4.734 4.640 0.020 0.000 0.221 221 D C 0.973 177.305 176.300 0.054 0.000 0.986 221 D CA 0.104 54.133 54.000 0.049 0.000 0.899 221 D CB -0.810 40.011 40.800 0.036 0.000 0.902 221 D HN 0.521 nan 8.370 nan 0.000 0.530 222 G N 0.943 109.778 108.800 0.058 0.000 2.614 222 G HA2 0.180 4.152 3.960 0.020 0.000 0.239 222 G HA3 0.180 4.152 3.960 0.020 0.000 0.239 222 G C 0.370 175.316 174.900 0.077 0.000 1.240 222 G CA 0.095 45.229 45.100 0.057 0.000 0.842 222 G HN 0.263 nan 8.290 nan 0.000 0.584 223 D N -0.556 119.882 120.400 0.062 0.000 2.402 223 D HA 0.081 4.733 4.640 0.020 0.000 0.216 223 D C 1.816 178.138 176.300 0.037 0.000 1.128 223 D CA 0.377 54.417 54.000 0.067 0.000 0.833 223 D CB -0.154 40.669 40.800 0.038 0.000 0.971 223 D HN 0.449 nan 8.370 nan 0.000 0.503 224 G N 1.183 110.010 108.800 0.046 0.000 2.442 224 G HA2 -0.314 3.658 3.960 0.020 0.000 0.219 224 G HA3 -0.314 3.658 3.960 0.020 0.000 0.219 224 G C 1.597 176.531 174.900 0.057 0.000 1.141 224 G CA 1.371 46.489 45.100 0.031 0.000 0.763 224 G HN 0.453 nan 8.290 nan 0.000 0.554 225 S N 0.010 115.796 115.700 0.145 0.000 2.515 225 S HA 0.032 4.514 4.470 0.020 0.000 0.231 225 S C 1.931 176.655 174.600 0.206 0.000 0.987 225 S CA 1.370 59.739 58.200 0.283 0.000 0.936 225 S CB -0.106 63.264 63.200 0.283 0.000 0.766 225 S HN 0.461 nan 8.310 nan 0.000 0.528 226 K N 1.403 121.763 120.400 -0.066 0.000 2.280 226 K HA 0.062 4.394 4.320 0.020 0.000 0.202 226 K C 2.046 178.500 176.600 -0.243 0.000 1.047 226 K CA 0.875 56.860 56.287 -0.503 0.000 0.942 226 K CB -0.563 31.521 32.500 -0.692 0.000 0.739 226 K HN 0.501 nan 8.250 nan 0.000 0.457 227 A N 0.166 122.902 122.820 -0.139 0.000 2.070 227 A HA -0.108 4.224 4.320 0.020 0.000 0.220 227 A C 1.552 179.035 177.584 -0.169 0.000 1.159 227 A CA 0.975 52.908 52.037 -0.172 0.000 0.656 227 A CB -0.590 18.272 19.000 -0.230 0.000 0.800 227 A HN 0.355 nan 8.150 nan 0.000 0.453 228 F N 0.212 120.122 119.950 -0.066 0.000 2.502 228 F HA 0.048 4.587 4.527 0.019 0.000 0.298 228 F C 1.202 177.058 175.800 0.092 0.000 1.111 228 F CA 0.660 58.645 58.000 -0.026 0.000 1.445 228 F CB -0.099 38.764 39.000 -0.229 0.000 1.081 228 F HN 0.284 nan 8.300 nan 0.000 0.558 229 E N 0.281 120.591 120.200 0.184 0.000 2.480 229 E HA 0.187 4.549 4.350 0.020 0.000 0.258 229 E C 1.282 177.984 176.600 0.170 0.000 0.984 229 E CA 0.783 57.294 56.400 0.185 0.000 0.930 229 E CB 0.090 29.806 29.700 0.027 0.000 0.936 229 E HN 0.465 nan 8.360 nan 0.000 0.466 230 G N 3.542 112.473 108.800 0.217 0.000 2.205 230 G HA2 -0.328 3.644 3.960 0.020 0.000 0.261 230 G HA3 -0.328 3.644 3.960 0.020 0.000 0.261 230 G C 0.193 175.182 174.900 0.148 0.000 0.980 230 G CA 0.367 45.554 45.100 0.144 0.000 0.632 230 G HN 0.602 nan 8.290 nan 0.000 0.533 231 Q N -0.007 119.938 119.800 0.242 0.000 2.373 231 Q HA 0.473 4.825 4.340 0.020 0.000 0.255 231 Q C 0.283 176.374 176.000 0.151 0.000 0.980 231 Q CA -0.231 55.708 55.803 0.226 0.000 0.882 231 Q CB 1.789 30.727 28.738 0.334 0.000 1.249 231 Q HN 0.197 nan 8.270 nan 0.000 0.438 232 V N 2.302 122.255 119.914 0.064 0.000 2.432 232 V HA 0.260 4.392 4.120 0.020 0.000 0.271 232 V C 0.357 176.405 176.094 -0.076 0.000 1.046 232 V CA -0.365 61.913 62.300 -0.037 0.000 0.945 232 V CB 0.554 32.370 31.823 -0.012 0.000 0.992 232 V HN 0.855 nan 8.190 nan 0.000 0.471 233 A N 4.475 127.120 122.820 -0.292 0.000 2.327 233 A HA 0.310 4.642 4.320 0.020 0.000 0.255 233 A C 1.380 178.928 177.584 -0.060 0.000 1.099 233 A CA -0.174 51.699 52.037 -0.273 0.000 0.801 233 A CB 0.125 18.783 19.000 -0.570 0.000 1.062 233 A HN 0.899 nan 8.150 nan 0.000 0.496 234 K N -0.417 119.988 120.400 0.009 0.000 2.360 234 K HA -0.144 4.187 4.320 0.020 0.000 0.201 234 K C 0.616 177.230 176.600 0.023 0.000 1.046 234 K CA 1.669 57.975 56.287 0.031 0.000 0.945 234 K CB -0.009 32.522 32.500 0.052 0.000 0.750 234 K HN 0.817 nan 8.250 nan 0.000 0.464 235 D N -1.555 118.861 120.400 0.027 0.000 2.340 235 D HA 0.040 4.692 4.640 0.020 0.000 0.220 235 D C 1.008 177.315 176.300 0.013 0.000 1.039 235 D CA 0.733 54.758 54.000 0.040 0.000 0.866 235 D CB 0.288 41.142 40.800 0.089 0.000 0.913 235 D HN 0.281 nan 8.370 nan 0.000 0.523 236 G N 0.230 109.021 108.800 -0.014 0.000 2.175 236 G HA2 -0.291 3.681 3.960 0.020 0.000 0.244 236 G HA3 -0.291 3.681 3.960 0.020 0.000 0.244 236 G C -0.011 174.844 174.900 -0.075 0.000 0.982 236 G CA 0.188 45.266 45.100 -0.036 0.000 0.641 236 G HN 0.603 nan 8.290 nan 0.000 0.527 237 E N 0.691 120.825 120.200 -0.111 0.000 2.204 237 E HA 0.593 4.955 4.350 0.020 0.000 0.276 237 E C 0.251 176.734 176.600 -0.194 0.000 0.974 237 E CA -0.875 55.401 56.400 -0.207 0.000 0.815 237 E CB 0.734 30.141 29.700 -0.488 0.000 1.119 237 E HN 0.251 nan 8.360 nan 0.000 0.393 238 K N 2.415 122.725 120.400 -0.151 0.000 2.237 238 K HA 0.177 4.508 4.320 0.020 0.000 0.270 238 K C -0.636 175.931 176.600 -0.055 0.000 1.015 238 K CA -0.357 55.869 56.287 -0.102 0.000 0.949 238 K CB 0.503 32.999 32.500 -0.006 0.000 0.976 238 K HN 0.311 nan 8.250 nan 0.000 0.472 239 F N 1.173 121.227 119.950 0.174 0.000 2.443 239 F HA 0.053 4.592 4.527 0.020 0.000 0.353 239 F C 1.400 177.297 175.800 0.162 0.000 1.101 239 F CA -0.269 57.844 58.000 0.188 0.000 1.226 239 F CB 0.548 39.663 39.000 0.193 0.000 1.140 239 F HN 0.500 nan 8.300 nan 0.000 0.557 240 T N 0.051 114.818 114.554 0.354 0.000 2.923 240 T HA 0.549 4.911 4.350 0.020 0.000 0.281 240 T C -1.456 173.434 174.700 0.316 0.000 0.995 240 T CA -0.693 61.569 62.100 0.269 0.000 0.985 240 T CB 1.587 70.560 68.868 0.176 0.000 1.114 240 T HN 0.487 nan 8.240 nan 0.000 0.548 241 Y N 0.040 120.404 120.300 0.108 0.000 2.421 241 Y HA 0.488 5.049 4.550 0.020 0.000 0.339 241 Y C -0.758 175.168 175.900 0.043 0.000 0.996 241 Y CA -0.876 57.268 58.100 0.074 0.000 1.046 241 Y CB 2.134 40.636 38.460 0.071 0.000 1.226 241 Y HN 0.887 nan 8.280 nan 0.000 0.445 242 Q N 5.546 125.051 119.800 -0.492 0.000 2.381 242 Q HA 0.217 4.569 4.340 0.020 0.000 0.263 242 Q C 0.395 175.989 176.000 -0.676 0.000 1.030 242 Q CA -0.270 55.290 55.803 -0.405 0.000 0.772 242 Q CB 1.410 30.011 28.738 -0.228 0.000 1.232 242 Q HN 0.990 nan 8.270 nan 0.000 0.476 243 E N 3.259 123.193 120.200 -0.444 0.000 2.153 243 E HA -0.120 4.242 4.350 0.020 0.000 0.194 243 E C -0.344 176.115 176.600 -0.234 0.000 0.988 243 E CA 0.808 57.045 56.400 -0.272 0.000 0.811 243 E CB 0.426 30.142 29.700 0.027 0.000 0.746 243 E HN 0.531 nan 8.360 nan 0.000 0.466 244 N N 1.743 120.316 118.700 -0.212 0.000 2.804 244 N HA 0.245 4.997 4.740 0.020 0.000 0.251 244 N C -2.710 172.662 175.510 -0.231 0.000 1.250 244 N CA -1.167 51.765 53.050 -0.196 0.000 0.820 244 N CB 1.621 40.045 38.487 -0.105 0.000 1.156 244 N HN 0.030 nan 8.380 nan 0.000 0.512 245 P HA -0.016 nan 4.420 nan 0.000 0.266 245 P C -0.148 177.036 177.300 -0.192 0.000 1.195 245 P CA 0.322 63.200 63.100 -0.371 0.000 0.768 245 P CB 0.682 31.864 31.700 -0.864 0.000 0.838 246 E N 1.056 121.206 120.200 -0.082 0.000 2.204 246 E HA 0.599 4.961 4.350 0.020 0.000 0.276 246 E C -0.723 175.884 176.600 0.011 0.000 0.974 246 E CA -1.353 55.033 56.400 -0.023 0.000 0.815 246 E CB 1.219 30.919 29.700 0.001 0.000 1.119 246 E HN 0.308 nan 8.360 nan 0.000 0.393 247 A N 4.026 126.859 122.820 0.021 0.000 2.437 247 A HA 0.218 4.550 4.320 0.020 0.000 0.303 247 A C 0.440 178.032 177.584 0.014 0.000 1.324 247 A CA -0.422 51.633 52.037 0.029 0.000 0.983 247 A CB -0.365 18.654 19.000 0.033 0.000 1.142 247 A HN 0.797 nan 8.150 nan 0.000 0.541 248 M N 2.382 121.984 119.600 0.002 0.000 2.441 248 M HA 0.121 4.613 4.480 0.020 0.000 0.244 248 M C 1.672 177.972 176.300 -0.001 0.000 1.122 248 M CA 0.867 56.169 55.300 0.003 0.000 1.041 248 M CB 0.600 33.199 32.600 -0.002 0.000 1.438 248 M HN 0.718 nan 8.290 nan 0.000 0.484 249 G N 0.366 109.164 108.800 -0.004 0.000 3.088 249 G HA2 0.470 4.442 3.960 0.020 0.000 0.217 249 G HA3 0.470 4.442 3.960 0.020 0.000 0.217 249 G C 0.717 175.620 174.900 0.005 0.000 1.159 249 G CA 0.268 45.367 45.100 -0.003 0.000 0.760 249 G HN 0.583 nan 8.290 nan 0.000 0.550 250 G N 0.052 108.857 108.800 0.008 0.000 2.828 250 G HA2 -0.168 3.804 3.960 0.020 0.000 0.463 250 G HA3 -0.168 3.804 3.960 0.020 0.000 0.463 250 G C -0.406 174.504 174.900 0.016 0.000 1.394 250 G CA -0.529 44.577 45.100 0.011 0.000 0.862 250 G HN 0.380 nan 8.290 nan 0.000 0.540 251 I N 1.785 122.368 120.570 0.022 0.000 2.312 251 I HA 0.282 4.464 4.170 0.020 0.000 0.290 251 I C -1.514 174.635 176.117 0.052 0.000 1.008 251 I CA -1.521 59.799 61.300 0.033 0.000 1.226 251 I CB 0.597 38.619 38.000 0.037 0.000 1.371 251 I HN 0.289 nan 8.210 nan 0.000 0.468 252 P HA 0.132 nan 4.420 nan 0.000 0.266 252 P C -0.658 176.710 177.300 0.113 0.000 1.195 252 P CA 0.357 63.493 63.100 0.060 0.000 0.768 252 P CB 0.289 32.005 31.700 0.027 0.000 0.838 253 H N 1.528 120.597 119.070 -0.002 0.000 2.852 253 H HA 0.409 4.977 4.556 0.020 0.000 0.274 253 H C -0.754 174.573 175.328 -0.002 0.000 1.321 253 H CA -0.368 55.679 56.048 -0.001 0.000 1.582 253 H CB -0.291 29.471 29.762 -0.000 0.000 1.699 253 H HN 0.218 nan 8.280 nan 0.000 0.546 254 I N 2.892 123.429 120.570 -0.055 0.000 2.532 254 I HA 0.125 4.307 4.170 0.020 0.000 0.292 254 I C 0.458 176.529 176.117 -0.076 0.000 1.014 254 I CA -0.542 60.740 61.300 -0.030 0.000 1.340 254 I CB 1.090 39.070 38.000 -0.034 0.000 1.422 254 I HN 0.459 nan 8.210 nan 0.000 0.528 255 K N 6.404 126.797 120.400 -0.011 0.000 2.412 255 K HA 0.219 4.551 4.320 0.020 0.000 0.281 255 K C -2.179 174.399 176.600 -0.037 0.000 1.027 255 K CA -1.195 55.086 56.287 -0.011 0.000 0.989 255 K CB 0.421 32.931 32.500 0.016 0.000 0.935 255 K HN 0.258 nan 8.250 nan 0.000 0.475 256 P HA 0.004 nan 4.420 nan 0.000 0.267 256 P C -0.299 176.986 177.300 -0.025 0.000 1.200 256 P CA -0.216 62.862 63.100 -0.037 0.000 0.772 256 P CB 0.701 32.383 31.700 -0.031 0.000 0.855 257 G N 1.185 109.968 108.800 -0.027 0.000 2.606 257 G HA2 0.066 4.038 3.960 0.020 0.000 0.252 257 G HA3 0.066 4.038 3.960 0.020 0.000 0.252 257 G C -0.290 174.590 174.900 -0.035 0.000 1.206 257 G CA -0.435 44.647 45.100 -0.030 0.000 0.861 257 G HN 0.580 nan 8.290 nan 0.000 0.561 258 D N 0.681 121.057 120.400 -0.041 0.000 2.472 258 D HA 0.010 4.662 4.640 0.020 0.000 0.237 258 D C -1.093 175.156 176.300 -0.084 0.000 1.141 258 D CA -1.029 52.940 54.000 -0.051 0.000 0.875 258 D CB 1.448 42.219 40.800 -0.048 0.000 1.192 258 D HN -0.054 nan 8.370 nan 0.000 0.450 259 P HA -0.107 nan 4.420 nan 0.000 0.218 259 P C 1.033 178.135 177.300 -0.330 0.000 1.146 259 P CA 1.063 64.078 63.100 -0.142 0.000 0.813 259 P CB 0.155 31.805 31.700 -0.083 0.000 0.778 260 R N -0.870 119.477 120.500 -0.254 0.000 2.241 260 R HA -0.026 4.326 4.340 0.020 0.000 0.224 260 R C 1.904 178.017 176.300 -0.311 0.000 1.101 260 R CA 0.765 56.692 56.100 -0.288 0.000 0.995 260 R CB -0.686 29.553 30.300 -0.102 0.000 0.870 260 R HN 0.293 nan 8.270 nan 0.000 0.463 261 L N -0.575 120.504 121.223 -0.241 0.000 2.418 261 L HA 0.003 4.355 4.340 0.020 0.000 0.218 261 L C 0.073 176.889 176.870 -0.091 0.000 1.125 261 L CA 0.165 54.941 54.840 -0.107 0.000 0.835 261 L CB -0.312 41.705 42.059 -0.071 0.000 0.953 261 L HN 0.361 nan 8.230 nan 0.000 0.454 262 H N -0.428 118.559 119.070 -0.137 0.000 2.770 262 H HA -0.133 4.435 4.556 0.020 0.000 0.309 262 H C -0.180 174.839 175.328 -0.516 0.000 1.206 262 H CA 0.201 56.017 56.048 -0.386 0.000 1.147 262 H CB -1.992 27.540 29.762 -0.382 0.000 1.422 262 H HN 0.372 nan 8.280 nan 0.000 0.420 263 N N 1.622 120.222 118.700 -0.166 0.000 3.050 263 N HA 0.032 4.784 4.740 0.020 0.000 0.289 263 N C -0.009 175.532 175.510 0.051 0.000 1.209 263 N CA 0.132 53.141 53.050 -0.068 0.000 1.154 263 N CB -0.317 38.152 38.487 -0.030 0.000 1.444 263 N HN 0.534 nan 8.380 nan 0.000 0.529 264 H N 0.578 119.664 119.070 0.026 0.000 3.004 264 H HA 0.108 4.676 4.556 0.020 0.000 0.267 264 H C 0.553 175.885 175.328 0.006 0.000 1.165 264 H CA -0.049 56.010 56.048 0.018 0.000 1.450 264 H CB 0.754 30.534 29.762 0.030 0.000 1.488 264 H HN 0.339 nan 8.280 nan 0.000 0.478 265 Q N 2.793 122.660 119.800 0.111 0.000 2.139 265 Q HA 0.214 4.566 4.340 0.020 0.000 0.219 265 Q C 0.740 176.758 176.000 0.030 0.000 0.805 265 Q CA -0.053 55.780 55.803 0.050 0.000 1.024 265 Q CB 1.724 30.476 28.738 0.023 0.000 1.163 265 Q HN 0.955 nan 8.270 nan 0.000 0.485 266 G N 0.000 108.819 108.800 0.032 0.000 5.446 266 G HA2 0.000 3.972 3.960 0.020 0.000 0.244 266 G HA3 0.000 3.972 3.960 0.020 0.000 0.244 266 G CA 0.000 45.107 45.100 0.011 0.000 0.502 266 G HN 0.000 nan 8.290 nan 0.000 0.925