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 2p73_1_A DATA FIRST_RESID 3 DATA SEQUENCE TPCITILSGH FPKETIYARK TKELVEEYCS IHGYNFYYEE SEPLETEEHA DATA SEQUENCE LHFRRSWIIQ QAAEKFPSTE WFLWLDSDVY VNPKNKNKPI TSFIDLSDPN DATA SEQUENCE ILYHTFHEAP WGSYPINTGV KFVHKDALEI EKIVWSLRNE APWNTFPYEQ DATA SEQUENCE KTVYEYVFPR IPGRYIVHDP YTLNCIVKAY PEHVKDALFV HMCGTSRAER DATA SEQUENCE DEHMEMV 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.767 174.700 0.112 0.000 1.109 3 T CA 0.000 62.149 62.100 0.082 0.000 1.349 3 T CB 0.000 68.913 68.868 0.075 0.000 0.612 4 P HA 0.454 nan 4.420 nan 0.000 0.273 4 P C -0.288 177.105 177.300 0.154 0.000 1.250 4 P CA -0.609 62.600 63.100 0.182 0.000 0.793 4 P CB 0.424 32.340 31.700 0.359 0.000 1.011 5 C N 1.776 121.136 119.300 0.100 0.000 2.482 5 C HA 0.459 4.920 4.460 0.002 0.000 0.378 5 C C -0.010 174.990 174.990 0.016 0.000 1.284 5 C CA -0.427 58.623 59.018 0.053 0.000 1.826 5 C CB -2.312 25.422 27.740 -0.009 0.000 2.473 5 C HN 0.328 nan 8.230 nan 0.000 0.562 6 I N 5.804 126.392 120.570 0.029 0.000 2.433 6 I HA 0.330 4.502 4.170 0.002 0.000 0.292 6 I C 0.083 176.140 176.117 -0.100 0.000 1.001 6 I CA 0.051 61.319 61.300 -0.052 0.000 1.119 6 I CB 2.136 40.008 38.000 -0.214 0.000 1.289 6 I HN 0.519 nan 8.210 nan 0.000 0.438 7 T N 6.785 121.252 114.554 -0.145 0.000 2.791 7 T HA 0.546 4.897 4.350 0.002 0.000 0.288 7 T C -0.083 174.667 174.700 0.084 0.000 0.999 7 T CA -0.336 61.713 62.100 -0.084 0.000 0.952 7 T CB 0.778 69.594 68.868 -0.087 0.000 0.938 7 T HN 0.255 nan 8.240 nan 0.000 0.444 8 I N 5.292 125.946 120.570 0.141 0.000 2.365 8 I HA 0.487 4.658 4.170 0.002 0.000 0.291 8 I C -0.108 176.192 176.117 0.304 0.000 1.004 8 I CA -0.810 60.601 61.300 0.186 0.000 1.311 8 I CB 0.932 39.057 38.000 0.209 0.000 1.401 8 I HN 0.482 nan 8.210 nan 0.000 0.491 9 L N 3.631 124.983 121.223 0.215 0.000 2.388 9 L HA 0.908 5.249 4.340 0.002 0.000 0.264 9 L C -0.472 176.358 176.870 -0.067 0.000 0.998 9 L CA -0.309 54.658 54.840 0.212 0.000 0.817 9 L CB 2.074 44.355 42.059 0.370 0.000 1.338 9 L HN 0.537 nan 8.230 nan 0.000 0.414 10 S N 0.286 115.897 115.700 -0.148 0.000 2.757 10 S HA 0.996 5.468 4.470 0.002 0.000 0.285 10 S C -0.932 173.364 174.600 -0.508 0.000 1.196 10 S CA -0.022 57.852 58.200 -0.543 0.000 0.856 10 S CB 1.748 64.821 63.200 -0.211 0.000 1.212 10 S HN 1.594 nan 8.310 nan 0.000 0.516 11 G N 0.224 108.680 108.800 -0.573 0.000 2.384 11 G HA2 0.470 4.432 3.960 0.002 0.000 0.300 11 G HA3 0.470 4.432 3.960 0.002 0.000 0.300 11 G C -2.165 172.694 174.900 -0.068 0.000 1.582 11 G CA -0.569 44.141 45.100 -0.650 0.000 0.875 11 G HN 0.978 nan 8.290 nan 0.000 0.628 12 H N -0.141 118.868 119.070 -0.103 0.000 3.042 12 H HA 0.624 5.180 4.556 0.001 0.000 0.345 12 H C -2.011 173.390 175.328 0.123 0.000 1.052 12 H CA -0.695 55.394 56.048 0.068 0.000 1.311 12 H CB 1.519 31.313 29.762 0.053 0.000 1.810 12 H HN 0.677 nan 8.280 nan 0.000 0.505 13 F N 7.460 127.176 119.950 -0.391 0.000 2.444 13 F HA 0.597 5.128 4.527 0.007 0.000 0.342 13 F C -2.503 173.063 175.800 -0.391 0.000 1.121 13 F CA -2.153 55.694 58.000 -0.256 0.000 0.997 13 F CB 1.361 40.269 39.000 -0.153 0.000 1.130 13 F HN 0.358 nan 8.300 nan 0.000 0.454 14 P HA 0.267 nan 4.420 nan 0.000 0.281 14 P C -0.000 177.199 177.300 -0.168 0.000 1.249 14 P CA -0.209 62.379 63.100 -0.854 0.000 0.810 14 P CB 1.242 32.470 31.700 -0.786 0.000 1.008 15 K N 1.618 121.972 120.400 -0.076 0.000 2.044 15 K HA -0.192 4.129 4.320 0.002 0.000 0.210 15 K C 2.099 178.713 176.600 0.023 0.000 1.049 15 K CA 2.617 58.941 56.287 0.063 0.000 0.927 15 K CB -2.022 30.523 32.500 0.075 0.000 0.713 15 K HN 0.686 nan 8.250 nan 0.000 0.443 16 E N 1.141 121.322 120.200 -0.031 0.000 2.516 16 E HA 0.071 4.423 4.350 0.002 0.000 0.199 16 E C 1.065 177.632 176.600 -0.055 0.000 1.069 16 E CA 0.527 56.904 56.400 -0.039 0.000 0.876 16 E CB -1.158 28.519 29.700 -0.037 0.000 0.843 16 E HN 0.614 nan 8.360 nan 0.000 0.530 17 T N 2.366 116.880 114.554 -0.067 0.000 2.831 17 T HA 0.039 4.390 4.350 0.002 0.000 0.291 17 T C 1.367 175.950 174.700 -0.195 0.000 0.981 17 T CA -0.281 61.745 62.100 -0.123 0.000 1.174 17 T CB 0.384 69.134 68.868 -0.196 0.000 0.929 17 T HN 0.236 nan 8.240 nan 0.000 0.532 18 I N 2.961 123.474 120.570 -0.095 0.000 2.127 18 I HA -0.174 3.998 4.170 0.002 0.000 0.241 18 I C 2.265 178.339 176.117 -0.071 0.000 1.075 18 I CA 1.912 63.179 61.300 -0.054 0.000 1.334 18 I CB -1.225 36.785 38.000 0.017 0.000 1.040 18 I HN 0.857 nan 8.210 nan 0.000 0.405 19 Y N 1.395 121.656 120.300 -0.065 0.000 2.293 19 Y HA 0.134 4.685 4.550 0.002 0.000 0.291 19 Y C 2.462 178.307 175.900 -0.091 0.000 1.137 19 Y CA 0.901 58.960 58.100 -0.069 0.000 1.202 19 Y CB -1.148 37.283 38.460 -0.048 0.000 0.990 19 Y HN 0.011 nan 8.280 nan 0.000 0.537 20 A N 1.659 123.987 122.820 -0.820 0.000 1.930 20 A HA -0.117 4.205 4.320 0.002 0.000 0.217 20 A C 2.326 179.778 177.584 -0.221 0.000 1.175 20 A CA 1.432 53.121 52.037 -0.579 0.000 0.627 20 A CB -0.593 17.911 19.000 -0.827 0.000 0.815 20 A HN 0.537 nan 8.150 nan 0.000 0.443 21 R N -0.220 120.161 120.500 -0.199 0.000 2.096 21 R HA -0.094 4.248 4.340 0.002 0.000 0.235 21 R C 2.122 178.354 176.300 -0.114 0.000 1.127 21 R CA 1.586 57.598 56.100 -0.147 0.000 0.968 21 R CB -0.264 29.971 30.300 -0.109 0.000 0.861 21 R HN 0.485 nan 8.270 nan 0.000 0.440 22 K N -0.070 120.284 120.400 -0.077 0.000 2.103 22 K HA -0.080 4.242 4.320 0.002 0.000 0.204 22 K C 2.283 178.864 176.600 -0.032 0.000 1.052 22 K CA 1.794 58.052 56.287 -0.048 0.000 0.945 22 K CB -0.093 32.390 32.500 -0.029 0.000 0.722 22 K HN 0.310 nan 8.250 nan 0.000 0.443 23 T N -0.232 114.325 114.554 0.005 0.000 2.821 23 T HA -0.140 4.211 4.350 0.002 0.000 0.267 23 T C 1.906 176.602 174.700 -0.007 0.000 1.046 23 T CA 1.063 63.194 62.100 0.053 0.000 1.139 23 T CB -0.097 68.847 68.868 0.126 0.000 0.871 23 T HN 0.140 nan 8.240 nan 0.000 0.454 24 K N 1.885 122.253 120.400 -0.054 0.000 2.044 24 K HA -0.244 4.077 4.320 0.002 0.000 0.210 24 K C 2.456 178.960 176.600 -0.161 0.000 1.049 24 K CA 2.055 58.274 56.287 -0.114 0.000 0.927 24 K CB -0.229 32.037 32.500 -0.390 0.000 0.713 24 K HN 0.779 nan 8.250 nan 0.000 0.443 25 E N 0.632 120.757 120.200 -0.125 0.000 2.106 25 E HA -0.180 4.172 4.350 0.002 0.000 0.192 25 E C 2.257 178.800 176.600 -0.095 0.000 0.984 25 E CA 0.862 57.198 56.400 -0.107 0.000 0.806 25 E CB -0.395 29.261 29.700 -0.073 0.000 0.750 25 E HN 0.313 nan 8.360 nan 0.000 0.458 26 L N 1.212 122.401 121.223 -0.057 0.000 2.093 26 L HA -0.141 4.201 4.340 0.002 0.000 0.208 26 L C 2.577 179.436 176.870 -0.018 0.000 1.085 26 L CA 0.748 55.587 54.840 -0.003 0.000 0.755 26 L CB -0.345 41.751 42.059 0.060 0.000 0.904 26 L HN 0.076 nan 8.230 nan 0.000 0.435 27 V N -0.228 119.612 119.914 -0.124 0.000 2.307 27 V HA -0.276 3.846 4.120 0.002 0.000 0.245 27 V C 2.439 178.245 176.094 -0.481 0.000 1.045 27 V CA 1.853 64.011 62.300 -0.238 0.000 1.024 27 V CB -0.459 31.172 31.823 -0.320 0.000 0.651 27 V HN 0.472 nan 8.190 nan 0.000 0.449 28 E N 0.086 119.845 120.200 -0.736 0.000 2.085 28 E HA -0.302 4.050 4.350 0.002 0.000 0.194 28 E C 2.301 178.780 176.600 -0.201 0.000 0.994 28 E CA 1.684 57.718 56.400 -0.609 0.000 0.801 28 E CB -0.091 29.428 29.700 -0.302 0.000 0.743 28 E HN 0.717 nan 8.360 nan 0.000 0.453 29 E N -0.551 119.584 120.200 -0.107 0.000 2.077 29 E HA -0.241 4.111 4.350 0.002 0.000 0.193 29 E C 1.973 178.583 176.600 0.017 0.000 0.989 29 E CA 1.083 57.464 56.400 -0.031 0.000 0.800 29 E CB -0.266 29.432 29.700 -0.002 0.000 0.746 29 E HN 0.360 nan 8.360 nan 0.000 0.452 30 Y N 0.898 121.181 120.300 -0.029 0.000 2.128 30 Y HA -0.278 4.273 4.550 0.002 0.000 0.284 30 Y C 2.351 178.340 175.900 0.148 0.000 1.154 30 Y CA 1.766 59.925 58.100 0.099 0.000 1.149 30 Y CB -0.562 37.991 38.460 0.155 0.000 0.976 30 Y HN 0.197 nan 8.280 nan 0.000 0.505 31 C N -0.196 119.134 119.300 0.050 0.000 2.422 31 C HA -0.145 4.316 4.460 0.002 0.000 0.279 31 C C 3.110 178.034 174.990 -0.110 0.000 1.305 31 C CA 1.438 60.477 59.018 0.035 0.000 1.757 31 C CB -1.598 26.212 27.740 0.116 0.000 1.962 31 C HN 0.784 nan 8.230 nan 0.000 0.499 32 S N 0.825 116.460 115.700 -0.108 0.000 2.414 32 S HA -0.004 4.468 4.470 0.002 0.000 0.227 32 S C 1.621 176.091 174.600 -0.217 0.000 1.022 32 S CA 1.099 59.228 58.200 -0.118 0.000 0.958 32 S CB -0.648 62.510 63.200 -0.070 0.000 0.797 32 S HN 0.614 nan 8.310 nan 0.000 0.493 33 I N 1.218 121.601 120.570 -0.313 0.000 2.226 33 I HA -0.150 4.022 4.170 0.002 0.000 0.245 33 I C 2.288 177.977 176.117 -0.713 0.000 1.100 33 I CA 1.376 62.371 61.300 -0.508 0.000 1.374 33 I CB -0.357 37.268 38.000 -0.625 0.000 1.057 33 I HN 0.423 nan 8.210 nan 0.000 0.413 34 H N -0.079 118.658 119.070 -0.556 0.000 2.652 34 H HA 0.252 4.809 4.556 0.002 0.000 0.274 34 H C 1.550 176.441 175.328 -0.729 0.000 1.021 34 H CA 0.843 56.431 56.048 -0.767 0.000 1.187 34 H CB 0.778 29.759 29.762 -1.301 0.000 1.505 34 H HN 0.409 nan 8.280 nan 0.000 0.530 35 G N 1.149 109.705 108.800 -0.407 0.000 2.147 35 G HA2 -0.285 3.677 3.960 0.002 0.000 0.244 35 G HA3 -0.285 3.677 3.960 0.002 0.000 0.244 35 G C -0.516 174.313 174.900 -0.119 0.000 1.005 35 G CA -0.125 44.845 45.100 -0.215 0.000 0.713 35 G HN 0.239 nan 8.290 nan 0.000 0.515 36 Y N 0.712 120.998 120.300 -0.023 0.000 2.304 36 Y HA 0.411 4.962 4.550 0.002 0.000 0.327 36 Y C 1.124 176.982 175.900 -0.070 0.000 1.209 36 Y CA -1.309 56.774 58.100 -0.029 0.000 1.299 36 Y CB 0.363 38.836 38.460 0.022 0.000 1.249 36 Y HN 0.267 nan 8.280 nan 0.000 0.519 37 N N 1.559 120.238 118.700 -0.035 0.000 2.508 37 N HA 0.258 4.999 4.740 0.002 0.000 0.264 37 N C -1.452 174.023 175.510 -0.057 0.000 1.216 37 N CA -0.283 52.549 53.050 -0.364 0.000 0.943 37 N CB 0.539 38.222 38.487 -1.339 0.000 1.113 37 N HN 0.401 nan 8.380 nan 0.000 0.447 38 F N 2.740 122.626 119.950 -0.107 0.000 2.460 38 F HA 0.371 4.898 4.527 0.001 0.000 0.341 38 F C -1.539 174.452 175.800 0.318 0.000 1.130 38 F CA -1.315 56.751 58.000 0.110 0.000 0.962 38 F CB 0.494 39.566 39.000 0.120 0.000 1.171 38 F HN 0.402 nan 8.300 nan 0.000 0.436 39 Y N 7.116 127.323 120.300 -0.156 0.000 2.328 39 Y HA 0.470 5.022 4.550 0.004 0.000 0.337 39 Y C -1.926 173.698 175.900 -0.460 0.000 0.966 39 Y CA -0.945 57.067 58.100 -0.146 0.000 1.136 39 Y CB 0.873 39.442 38.460 0.182 0.000 1.170 39 Y HN 0.593 nan 8.280 nan 0.000 0.470 40 Y N 4.144 123.732 120.300 -1.186 0.000 2.328 40 Y HA 0.494 5.045 4.550 0.001 0.000 0.336 40 Y C -0.136 175.353 175.900 -0.685 0.000 0.960 40 Y CA -0.581 57.050 58.100 -0.782 0.000 1.134 40 Y CB 0.903 38.992 38.460 -0.618 0.000 1.166 40 Y HN 0.730 nan 8.280 nan 0.000 0.464 41 E N 2.761 122.617 120.200 -0.573 0.000 2.351 41 E HA 0.387 4.739 4.350 0.002 0.000 0.266 41 E C 0.542 177.083 176.600 -0.097 0.000 1.031 41 E CA 0.427 56.709 56.400 -0.197 0.000 0.911 41 E CB 0.503 30.231 29.700 0.046 0.000 0.986 41 E HN 0.908 nan 8.360 nan 0.000 0.446 42 E N 0.977 121.176 120.200 -0.002 0.000 2.431 42 E HA 0.418 4.770 4.350 0.002 0.000 0.200 42 E C 1.502 178.162 176.600 0.099 0.000 0.995 42 E CA 0.631 57.072 56.400 0.069 0.000 0.915 42 E CB -0.152 29.574 29.700 0.043 0.000 0.930 42 E HN 1.178 nan 8.360 nan 0.000 0.496 43 S N 0.837 116.614 115.700 0.129 0.000 2.531 43 S HA 0.525 4.996 4.470 0.002 0.000 0.279 43 S C 0.582 175.235 174.600 0.089 0.000 1.305 43 S CA 0.283 58.559 58.200 0.128 0.000 1.058 43 S CB -0.243 nan 63.200 nan 0.000 0.899 43 S HN 0.817 nan 8.310 nan 0.000 0.493 44 E N 3.063 123.304 120.200 0.069 0.000 2.373 44 E HA 0.521 4.872 4.350 0.002 0.000 0.267 44 E C -2.584 173.951 176.600 -0.108 0.000 1.032 44 E CA -1.625 54.807 56.400 0.053 0.000 0.889 44 E CB -0.781 28.976 29.700 0.095 0.000 0.984 44 E HN 0.642 nan 8.360 nan 0.000 0.425 45 P HA 0.325 nan 4.420 nan 0.000 0.284 45 P C 0.557 177.656 177.300 -0.334 0.000 1.253 45 P CA -0.598 62.285 63.100 -0.361 0.000 0.800 45 P CB 1.030 32.476 31.700 -0.423 0.000 0.961 46 L N 0.357 121.403 121.223 -0.294 0.000 2.083 46 L HA -0.067 4.275 4.340 0.002 0.000 0.209 46 L C 0.809 177.545 176.870 -0.224 0.000 1.083 46 L CA 1.454 56.163 54.840 -0.218 0.000 0.752 46 L CB -0.402 41.550 42.059 -0.179 0.000 0.899 46 L HN 0.434 nan 8.230 nan 0.000 0.433 47 E N -0.170 119.879 120.200 -0.251 0.000 2.113 47 E HA 0.133 4.484 4.350 0.002 0.000 0.273 47 E C 0.373 176.789 176.600 -0.306 0.000 0.924 47 E CA -0.006 56.246 56.400 -0.246 0.000 0.764 47 E CB 1.274 30.830 29.700 -0.240 0.000 1.104 47 E HN 0.104 nan 8.360 nan 0.000 0.406 48 T N -1.573 112.801 114.554 -0.299 0.000 3.054 48 T HA 0.046 4.397 4.350 0.002 0.000 0.255 48 T C 0.562 175.162 174.700 -0.166 0.000 1.035 48 T CA -0.393 61.496 62.100 -0.351 0.000 0.941 48 T CB 0.240 68.853 68.868 -0.425 0.000 1.026 48 T HN 0.110 nan 8.240 nan 0.000 0.533 49 E N 1.609 121.723 120.200 -0.144 0.000 2.415 49 E HA 0.097 4.449 4.350 0.002 0.000 0.262 49 E C 1.228 177.781 176.600 -0.078 0.000 1.038 49 E CA -0.038 56.323 56.400 -0.064 0.000 0.921 49 E CB 1.207 30.903 29.700 -0.006 0.000 0.950 49 E HN 0.702 nan 8.360 nan 0.000 0.438 50 E N 1.378 121.593 120.200 0.024 0.000 2.065 50 E HA -0.360 3.992 4.350 0.002 0.000 0.201 50 E C 2.081 178.608 176.600 -0.122 0.000 1.016 50 E CA 1.940 58.370 56.400 0.052 0.000 0.818 50 E CB -0.254 29.508 29.700 0.104 0.000 0.749 50 E HN 0.832 nan 8.360 nan 0.000 0.453 51 H N -0.240 118.583 119.070 -0.411 0.000 2.387 51 H HA -0.077 4.481 4.556 0.003 0.000 0.299 51 H C 1.815 177.040 175.328 -0.173 0.000 1.099 51 H CA 1.586 57.170 56.048 -0.773 0.000 1.315 51 H CB -0.526 28.903 29.762 -0.554 0.000 1.380 51 H HN 0.255 nan 8.280 nan 0.000 0.513 52 A N 1.874 124.233 122.820 -0.769 0.000 1.898 52 A HA 0.009 4.330 4.320 0.002 0.000 0.216 52 A C 2.930 180.481 177.584 -0.054 0.000 1.181 52 A CA 1.153 52.910 52.037 -0.467 0.000 0.620 52 A CB -0.796 17.879 19.000 -0.542 0.000 0.819 52 A HN 0.384 nan 8.150 nan 0.000 0.442 53 L N -1.438 119.754 121.223 -0.051 0.000 2.093 53 L HA -0.176 4.166 4.340 0.002 0.000 0.208 53 L C 2.548 179.467 176.870 0.082 0.000 1.085 53 L CA 1.237 56.094 54.840 0.029 0.000 0.755 53 L CB -0.771 41.316 42.059 0.047 0.000 0.904 53 L HN 0.494 nan 8.230 nan 0.000 0.435 54 H N -1.210 117.864 119.070 0.006 0.000 2.423 54 H HA -0.093 4.464 4.556 0.002 0.000 0.297 54 H C 2.100 177.409 175.328 -0.032 0.000 1.075 54 H CA 1.436 57.498 56.048 0.023 0.000 1.342 54 H CB 0.117 29.902 29.762 0.038 0.000 1.395 54 H HN 0.289 nan 8.280 nan 0.000 0.530 55 F N 0.699 120.710 119.950 0.102 0.000 2.558 55 F HA 0.006 4.534 4.527 0.002 0.000 0.298 55 F C 2.592 178.543 175.800 0.252 0.000 1.119 55 F CA 0.330 58.432 58.000 0.171 0.000 1.451 55 F CB 0.003 39.089 39.000 0.143 0.000 1.091 55 F HN -0.074 nan 8.300 nan 0.000 0.563 56 R N 1.036 121.710 120.500 0.291 0.000 2.170 56 R HA -0.202 4.139 4.340 0.002 0.000 0.242 56 R C 2.452 178.636 176.300 -0.193 0.000 1.145 56 R CA 1.424 57.542 56.100 0.031 0.000 0.984 56 R CB -0.231 30.066 30.300 -0.005 0.000 0.869 56 R HN 0.347 nan 8.270 nan 0.000 0.455 57 R N -0.736 119.491 120.500 -0.454 0.000 2.159 57 R HA -0.044 4.297 4.340 0.002 0.000 0.237 57 R C 1.499 177.521 176.300 -0.463 0.000 1.131 57 R CA 1.847 57.393 56.100 -0.923 0.000 0.982 57 R CB -0.254 28.856 30.300 -1.984 0.000 0.868 57 R HN -0.016 nan 8.270 nan 0.000 0.453 58 S N -0.161 115.410 115.700 -0.216 0.000 2.496 58 S HA -0.043 4.428 4.470 0.002 0.000 0.224 58 S C 0.907 175.389 174.600 -0.196 0.000 0.996 58 S CA 0.637 58.792 58.200 -0.074 0.000 0.927 58 S CB -0.162 63.165 63.200 0.211 0.000 0.774 58 S HN 0.601 nan 8.310 nan 0.000 0.524 59 W N 1.498 122.394 121.300 -0.673 0.000 2.588 59 W HA 0.287 4.948 4.660 0.002 0.000 0.277 59 W C 1.358 177.558 176.519 -0.532 0.000 1.221 59 W CA 0.171 56.960 57.345 -0.926 0.000 1.355 59 W CB -0.122 28.323 29.460 -1.692 0.000 1.083 59 W HN 0.122 nan 8.180 nan 0.000 0.581 60 I N 0.666 121.097 120.570 -0.232 0.000 2.394 60 I HA -0.269 3.903 4.170 0.002 0.000 0.251 60 I C 2.415 178.330 176.117 -0.337 0.000 1.136 60 I CA 1.178 62.365 61.300 -0.189 0.000 1.425 60 I CB -0.547 37.557 38.000 0.173 0.000 1.079 60 I HN -0.004 nan 8.210 nan 0.000 0.425 61 I N 0.872 121.252 120.570 -0.318 0.000 2.567 61 I HA -0.306 3.865 4.170 0.002 0.000 0.257 61 I C 2.290 178.032 176.117 -0.625 0.000 1.184 61 I CA 1.444 62.495 61.300 -0.414 0.000 1.451 61 I CB -0.086 37.696 38.000 -0.363 0.000 1.089 61 I HN 0.377 nan 8.210 nan 0.000 0.441 62 Q N -0.344 119.080 119.800 -0.627 0.000 2.212 62 Q HA -0.135 4.206 4.340 0.002 0.000 0.199 62 Q C 1.963 177.570 176.000 -0.655 0.000 0.950 62 Q CA 0.605 56.038 55.803 -0.617 0.000 0.863 62 Q CB -0.210 28.160 28.738 -0.613 0.000 0.944 62 Q HN 0.589 nan 8.270 nan 0.000 0.465 63 Q N 1.042 120.348 119.800 -0.824 0.000 2.050 63 Q HA -0.085 4.257 4.340 0.002 0.000 0.202 63 Q C 2.188 177.621 176.000 -0.945 0.000 0.980 63 Q CA 1.520 56.825 55.803 -0.829 0.000 0.840 63 Q CB -0.307 27.934 28.738 -0.827 0.000 0.898 63 Q HN 0.390 nan 8.270 nan 0.000 0.424 64 A N 1.236 123.453 122.820 -1.005 0.000 1.940 64 A HA -0.105 4.217 4.320 0.002 0.000 0.219 64 A C 2.331 179.846 177.584 -0.115 0.000 1.176 64 A CA 1.860 53.539 52.037 -0.596 0.000 0.631 64 A CB -0.604 18.306 19.000 -0.150 0.000 0.814 64 A HN 0.378 nan 8.150 nan 0.000 0.446 65 A N -0.965 121.685 122.820 -0.283 0.000 1.930 65 A HA 0.134 4.455 4.320 0.002 0.000 0.217 65 A C 2.122 179.671 177.584 -0.058 0.000 1.175 65 A CA 2.150 54.140 52.037 -0.078 0.000 0.627 65 A CB -0.829 17.971 19.000 -0.333 0.000 0.815 65 A HN 0.720 nan 8.150 nan 0.000 0.443 66 E N 0.146 120.219 120.200 -0.211 0.000 2.112 66 E HA -0.083 4.269 4.350 0.002 0.000 0.190 66 E C 2.006 178.484 176.600 -0.204 0.000 0.979 66 E CA 1.368 57.655 56.400 -0.189 0.000 0.814 66 E CB -0.540 29.022 29.700 -0.231 0.000 0.762 66 E HN 0.703 nan 8.360 nan 0.000 0.460 67 K N -1.565 118.647 120.400 -0.315 0.000 2.097 67 K HA 0.014 4.336 4.320 0.002 0.000 0.205 67 K C -0.360 175.892 176.600 -0.580 0.000 1.050 67 K CA 0.935 56.923 56.287 -0.498 0.000 0.938 67 K CB -0.023 32.069 32.500 -0.681 0.000 0.718 67 K HN 0.380 nan 8.250 nan 0.000 0.442 68 F N 0.956 120.925 119.950 0.031 0.000 2.471 68 F HA 0.285 4.813 4.527 0.002 0.000 0.318 68 F C -1.898 173.934 175.800 0.053 0.000 1.308 68 F CA -2.408 55.626 58.000 0.057 0.000 1.162 68 F CB 1.410 40.460 39.000 0.084 0.000 1.383 68 F HN -0.003 nan 8.300 nan 0.000 0.552 69 P HA -0.122 nan 4.420 nan 0.000 0.221 69 P C 1.143 178.486 177.300 0.072 0.000 1.145 69 P CA 1.138 64.295 63.100 0.095 0.000 0.795 69 P CB 0.327 32.050 31.700 0.038 0.000 0.775 70 S N -1.267 114.476 115.700 0.070 0.000 2.603 70 S HA 0.030 4.501 4.470 0.002 0.000 0.220 70 S C 0.763 175.333 174.600 -0.051 0.000 0.967 70 S CA 0.257 58.469 58.200 0.019 0.000 0.920 70 S CB -0.806 62.417 63.200 0.039 0.000 0.773 70 S HN 0.237 nan 8.310 nan 0.000 0.529 71 T N 2.282 116.770 114.554 -0.110 0.000 2.934 71 T HA 0.023 4.375 4.350 0.002 0.000 0.306 71 T C 1.126 175.576 174.700 -0.416 0.000 1.042 71 T CA 0.195 62.090 62.100 -0.342 0.000 1.145 71 T CB 1.035 69.426 68.868 -0.796 0.000 0.982 71 T HN 0.347 nan 8.240 nan 0.000 0.544 72 E N 1.590 121.567 120.200 -0.370 0.000 2.127 72 E HA 0.058 4.409 4.350 0.002 0.000 0.191 72 E C -0.438 175.697 176.600 -0.775 0.000 0.964 72 E CA 0.272 56.364 56.400 -0.513 0.000 0.832 72 E CB 0.430 29.962 29.700 -0.281 0.000 0.790 72 E HN 0.657 nan 8.360 nan 0.000 0.465 73 W N -0.103 120.996 121.300 -0.334 0.000 2.600 73 W HA 0.405 5.066 4.660 0.002 0.000 0.325 73 W C -1.144 175.214 176.519 -0.267 0.000 1.034 73 W CA -0.829 56.426 57.345 -0.151 0.000 1.226 73 W CB 0.889 30.405 29.460 0.093 0.000 1.379 73 W HN -0.120 nan 8.180 nan 0.000 0.466 74 F N 4.231 124.334 119.950 0.256 0.000 2.408 74 F HA 0.475 5.004 4.527 0.002 0.000 0.344 74 F C -0.043 175.855 175.800 0.163 0.000 1.112 74 F CA -1.018 57.078 58.000 0.160 0.000 1.096 74 F CB 0.964 40.019 39.000 0.092 0.000 1.129 74 F HN -0.026 nan 8.300 nan 0.000 0.486 75 L N 5.369 126.712 121.223 0.200 0.000 2.316 75 L HA 0.344 4.686 4.340 0.002 0.000 0.280 75 L C -1.128 175.750 176.870 0.013 0.000 1.006 75 L CA -0.759 54.034 54.840 -0.079 0.000 0.836 75 L CB 0.716 42.541 42.059 -0.391 0.000 1.221 75 L HN 0.704 nan 8.230 nan 0.000 0.418 76 W N 7.985 129.231 121.300 -0.090 0.000 2.311 76 W HA 0.472 5.133 4.660 0.002 0.000 0.310 76 W C -1.847 174.573 176.519 -0.166 0.000 1.274 76 W CA -0.670 56.637 57.345 -0.063 0.000 1.215 76 W CB 1.082 30.541 29.460 -0.001 0.000 1.227 76 W HN 0.443 nan 8.180 nan 0.000 0.523 77 L N 6.452 127.046 121.223 -1.047 0.000 2.356 77 L HA 0.181 4.523 4.340 0.002 0.000 0.277 77 L C 0.133 176.264 176.870 -1.231 0.000 0.996 77 L CA -0.975 53.289 54.840 -0.960 0.000 0.822 77 L CB 1.575 43.187 42.059 -0.746 0.000 1.256 77 L HN 0.274 nan 8.230 nan 0.000 0.413 78 D N 0.748 120.716 120.400 -0.721 0.000 2.419 78 D HA -0.029 4.612 4.640 0.002 0.000 0.236 78 D C 1.276 177.448 176.300 -0.214 0.000 1.165 78 D CA 0.255 54.084 54.000 -0.284 0.000 0.882 78 D CB 1.264 42.028 40.800 -0.061 0.000 1.201 78 D HN 0.639 nan 8.370 nan 0.000 0.443 79 S N 0.748 116.451 115.700 0.004 0.000 2.493 79 S HA -0.204 4.268 4.470 0.002 0.000 0.243 79 S C 0.793 175.524 174.600 0.218 0.000 0.991 79 S CA 0.931 59.189 58.200 0.097 0.000 0.957 79 S CB -0.083 63.211 63.200 0.157 0.000 0.756 79 S HN 0.567 nan 8.310 nan 0.000 0.521 80 D N 0.633 121.191 120.400 0.262 0.000 2.463 80 D HA 0.218 4.859 4.640 0.002 0.000 0.224 80 D C -0.214 176.199 176.300 0.189 0.000 1.174 80 D CA -0.401 53.780 54.000 0.302 0.000 0.829 80 D CB -0.061 40.886 40.800 0.244 0.000 0.993 80 D HN 0.290 nan 8.370 nan 0.000 0.497 81 V N 1.840 121.765 119.914 0.018 0.000 2.398 81 V HA 0.424 4.545 4.120 0.002 0.000 0.286 81 V C -0.586 175.517 176.094 0.015 0.000 1.026 81 V CA -0.916 61.321 62.300 -0.105 0.000 0.868 81 V CB 0.659 32.249 31.823 -0.388 0.000 0.982 81 V HN 0.262 nan 8.190 nan 0.000 0.443 82 Y N 2.601 122.884 120.300 -0.029 0.000 2.598 82 Y HA 0.862 5.415 4.550 0.004 0.000 0.340 82 Y C -0.540 175.380 175.900 0.034 0.000 1.038 82 Y CA -1.602 56.494 58.100 -0.007 0.000 1.100 82 Y CB 1.369 39.847 38.460 0.031 0.000 1.281 82 Y HN 0.238 nan 8.280 nan 0.000 0.488 83 V N 2.809 122.799 119.914 0.127 0.000 2.461 83 V HA 0.080 4.201 4.120 0.002 0.000 0.275 83 V C -0.043 176.091 176.094 0.068 0.000 1.047 83 V CA -0.602 61.689 62.300 -0.015 0.000 0.955 83 V CB 0.575 32.348 31.823 -0.083 0.000 0.988 83 V HN 0.778 nan 8.190 nan 0.000 0.471 84 N N 7.655 126.297 118.700 -0.096 0.000 2.438 84 N HA 0.116 4.858 4.740 0.002 0.000 0.267 84 N C -1.605 173.941 175.510 0.060 0.000 1.222 84 N CA -1.536 51.525 53.050 0.018 0.000 0.930 84 N CB 1.323 39.753 38.487 -0.095 0.000 1.083 84 N HN 0.271 nan 8.380 nan 0.000 0.476 85 P HA -0.132 nan 4.420 nan 0.000 0.219 85 P C 0.437 177.781 177.300 0.073 0.000 1.146 85 P CA 1.467 64.622 63.100 0.090 0.000 0.808 85 P CB 0.229 31.974 31.700 0.075 0.000 0.779 86 K N -0.935 119.503 120.400 0.064 0.000 2.288 86 K HA -0.038 4.283 4.320 0.002 0.000 0.201 86 K C 1.051 177.694 176.600 0.072 0.000 1.048 86 K CA 1.128 57.450 56.287 0.058 0.000 0.956 86 K CB -0.384 32.146 32.500 0.050 0.000 0.746 86 K HN 0.263 nan 8.250 nan 0.000 0.461 87 N N 0.573 119.313 118.700 0.065 0.000 2.187 87 N HA -0.004 4.737 4.740 0.002 0.000 0.212 87 N C 0.846 176.456 175.510 0.166 0.000 1.152 87 N CA -0.176 52.937 53.050 0.104 0.000 0.872 87 N CB 0.520 39.049 38.487 0.069 0.000 1.025 87 N HN 0.160 nan 8.380 nan 0.000 0.514 88 K N 0.626 121.132 120.400 0.177 0.000 2.360 88 K HA -0.093 4.229 4.320 0.002 0.000 0.201 88 K C 0.434 177.315 176.600 0.469 0.000 1.046 88 K CA 1.370 57.862 56.287 0.342 0.000 0.940 88 K CB -0.166 32.482 32.500 0.247 0.000 0.748 88 K HN 0.178 nan 8.250 nan 0.000 0.465 89 N N 0.280 119.161 118.700 0.301 0.000 2.336 89 N HA 0.045 4.787 4.740 0.002 0.000 0.189 89 N C -0.791 174.948 175.510 0.382 0.000 1.113 89 N CA -0.074 53.126 53.050 0.249 0.000 0.858 89 N CB 0.473 39.018 38.487 0.096 0.000 0.970 89 N HN 0.131 nan 8.380 nan 0.000 0.471 90 K N 1.753 122.392 120.400 0.398 0.000 2.183 90 K HA 0.304 4.625 4.320 0.002 0.000 0.274 90 K C -2.458 174.250 176.600 0.180 0.000 1.009 90 K CA -2.016 54.450 56.287 0.299 0.000 0.888 90 K CB 1.315 34.002 32.500 0.311 0.000 1.078 90 K HN -0.070 nan 8.250 nan 0.000 0.459 91 P HA 0.098 nan 4.420 nan 0.000 0.274 91 P C 0.413 177.839 177.300 0.210 0.000 1.237 91 P CA -0.206 62.822 63.100 -0.120 0.000 0.793 91 P CB 0.741 32.440 31.700 -0.002 0.000 0.977 92 I N 0.826 121.563 120.570 0.279 0.000 2.361 92 I HA -0.222 3.949 4.170 0.002 0.000 0.251 92 I C 2.205 178.422 176.117 0.166 0.000 1.133 92 I CA 2.179 63.636 61.300 0.262 0.000 1.413 92 I CB -0.926 37.198 38.000 0.207 0.000 1.073 92 I HN 0.442 nan 8.210 nan 0.000 0.424 93 T N -3.265 111.334 114.554 0.075 0.000 3.098 93 T HA -0.029 4.323 4.350 0.002 0.000 0.266 93 T C 1.748 176.401 174.700 -0.078 0.000 1.145 93 T CA 0.968 63.050 62.100 -0.031 0.000 1.092 93 T CB -0.209 68.649 68.868 -0.018 0.000 0.908 93 T HN 0.141 nan 8.240 nan 0.000 0.526 94 S N 0.340 115.975 115.700 -0.109 0.000 2.496 94 S HA 0.271 4.743 4.470 0.002 0.000 0.224 94 S C 0.789 175.081 174.600 -0.514 0.000 0.996 94 S CA 0.216 58.213 58.200 -0.338 0.000 0.927 94 S CB -0.313 62.590 63.200 -0.496 0.000 0.774 94 S HN 0.640 nan 8.310 nan 0.000 0.524 95 F N 0.188 120.069 119.950 -0.115 0.000 2.717 95 F HA 0.525 5.054 4.527 0.003 0.000 0.297 95 F C 0.491 176.189 175.800 -0.170 0.000 1.113 95 F CA -0.172 57.751 58.000 -0.128 0.000 1.319 95 F CB 0.645 39.556 39.000 -0.149 0.000 1.097 95 F HN 0.042 nan 8.300 nan 0.000 0.595 96 I N -0.363 120.158 120.570 -0.083 0.000 2.827 96 I HA 0.271 4.442 4.170 0.002 0.000 0.298 96 I C -1.724 174.196 176.117 -0.329 0.000 1.235 96 I CA -0.871 60.254 61.300 -0.292 0.000 1.021 96 I CB 1.938 39.626 38.000 -0.521 0.000 1.259 96 I HN -0.253 nan 8.210 nan 0.000 0.427 97 D N 7.044 127.247 120.400 -0.328 0.000 2.396 97 D HA 0.316 4.957 4.640 0.002 0.000 0.225 97 D C -0.282 175.806 176.300 -0.354 0.000 1.121 97 D CA -0.046 53.806 54.000 -0.247 0.000 0.853 97 D CB 0.777 41.509 40.800 -0.114 0.000 1.043 97 D HN 0.470 nan 8.370 nan 0.000 0.500 98 L N 3.182 124.177 121.223 -0.380 0.000 2.912 98 L HA 0.150 4.492 4.340 0.002 0.000 0.240 98 L C 1.624 178.504 176.870 0.016 0.000 1.262 98 L CA -0.179 54.407 54.840 -0.424 0.000 1.058 98 L CB -0.120 41.459 42.059 -0.801 0.000 1.383 98 L HN 0.373 nan 8.230 nan 0.000 0.512 99 S N -2.888 112.835 115.700 0.039 0.000 2.524 99 S HA -0.015 4.457 4.470 0.002 0.000 0.216 99 S C 0.744 175.423 174.600 0.132 0.000 0.987 99 S CA -0.282 57.978 58.200 0.101 0.000 0.909 99 S CB 0.024 63.251 63.200 0.046 0.000 0.781 99 S HN 0.354 nan 8.310 nan 0.000 0.521 100 D N 3.705 124.195 120.400 0.150 0.000 2.352 100 D HA 0.243 4.884 4.640 0.002 0.000 0.245 100 D C -1.434 174.954 176.300 0.146 0.000 1.224 100 D CA -2.102 51.972 54.000 0.123 0.000 0.879 100 D CB 1.635 42.490 40.800 0.093 0.000 1.057 100 D HN 0.148 nan 8.370 nan 0.000 0.491 101 P HA -0.067 nan 4.420 nan 0.000 0.237 101 P C 0.783 178.042 177.300 -0.068 0.000 1.178 101 P CA 0.390 63.505 63.100 0.025 0.000 0.766 101 P CB 0.386 32.097 31.700 0.019 0.000 0.876 102 N N -0.246 118.436 118.700 -0.030 0.000 2.446 102 N HA -0.010 4.732 4.740 0.002 0.000 0.179 102 N C 0.449 175.925 175.510 -0.056 0.000 1.054 102 N CA 0.278 53.296 53.050 -0.054 0.000 0.905 102 N CB -0.190 38.274 38.487 -0.038 0.000 0.973 102 N HN -0.079 nan 8.380 nan 0.000 0.448 103 I N 1.944 122.508 120.570 -0.009 0.000 2.371 103 I HA 0.070 4.241 4.170 0.002 0.000 0.290 103 I C 1.088 177.257 176.117 0.086 0.000 1.028 103 I CA -0.060 61.256 61.300 0.027 0.000 1.345 103 I CB 1.131 39.140 38.000 0.014 0.000 1.407 103 I HN 0.164 nan 8.210 nan 0.000 0.501 104 L N 6.334 127.627 121.223 0.117 0.000 2.357 104 L HA 0.129 4.470 4.340 0.002 0.000 0.211 104 L C -0.258 176.748 176.870 0.227 0.000 1.075 104 L CA 0.545 55.468 54.840 0.138 0.000 0.830 104 L CB 0.098 42.276 42.059 0.198 0.000 0.996 104 L HN 0.432 nan 8.230 nan 0.000 0.467 105 Y N -1.600 118.878 120.300 0.296 0.000 2.406 105 Y HA 0.404 4.955 4.550 0.002 0.000 0.340 105 Y C -0.664 175.318 175.900 0.137 0.000 0.975 105 Y CA -0.839 57.491 58.100 0.382 0.000 1.056 105 Y CB 1.401 40.156 38.460 0.491 0.000 1.210 105 Y HN -0.073 nan 8.280 nan 0.000 0.448 106 H N 0.855 120.225 119.070 0.500 0.000 2.511 106 H HA 0.543 5.101 4.556 0.002 0.000 0.328 106 H C -0.172 175.291 175.328 0.225 0.000 1.044 106 H CA -0.380 55.821 56.048 0.255 0.000 1.212 106 H CB 1.948 31.693 29.762 -0.028 0.000 1.428 106 H HN 0.602 nan 8.280 nan 0.000 0.483 107 T N 2.252 116.879 114.554 0.122 0.000 2.831 107 T HA 0.685 5.036 4.350 0.002 0.000 0.287 107 T C -1.597 172.872 174.700 -0.384 0.000 1.070 107 T CA -0.663 61.473 62.100 0.060 0.000 1.010 107 T CB 0.747 69.869 68.868 0.423 0.000 1.264 107 T HN 0.336 nan 8.240 nan 0.000 0.532 108 F N 1.245 121.376 119.950 0.302 0.000 2.591 108 F HA 0.463 4.992 4.527 0.003 0.000 0.309 108 F C 0.143 176.017 175.800 0.123 0.000 1.098 108 F CA -1.025 57.065 58.000 0.149 0.000 0.937 108 F CB 1.420 40.469 39.000 0.082 0.000 1.250 108 F HN 0.786 nan 8.300 nan 0.000 0.447 109 H N -0.563 118.662 119.070 0.259 0.000 2.500 109 H HA 0.637 5.194 4.556 0.003 0.000 0.351 109 H C -0.373 175.071 175.328 0.193 0.000 1.281 109 H CA -0.803 55.343 56.048 0.163 0.000 1.368 109 H CB 0.996 30.808 29.762 0.083 0.000 1.616 109 H HN 0.701 nan 8.280 nan 0.000 0.591 110 E N -0.178 120.327 120.200 0.507 0.000 3.067 110 E HA 0.455 4.806 4.350 0.002 0.000 0.188 110 E C -0.412 176.462 176.600 0.458 0.000 0.964 110 E CA -0.618 56.078 56.400 0.494 0.000 1.286 110 E CB 0.394 30.301 29.700 0.345 0.000 1.051 110 E HN 0.687 nan 8.360 nan 0.000 0.465 111 A N 2.635 125.707 122.820 0.420 0.000 2.346 111 A HA 0.373 4.695 4.320 0.002 0.000 0.252 111 A C -1.469 176.186 177.584 0.118 0.000 1.089 111 A CA -1.158 50.940 52.037 0.101 0.000 0.797 111 A CB 0.027 18.952 19.000 -0.125 0.000 1.047 111 A HN 0.164 nan 8.150 nan 0.000 0.494 112 P HA 0.027 nan 4.420 nan 0.000 0.249 112 P C 0.251 177.277 177.300 -0.458 0.000 1.229 112 P CA 0.526 63.338 63.100 -0.481 0.000 0.788 112 P CB -0.030 31.259 31.700 -0.686 0.000 1.072 113 W N 0.802 122.137 121.300 0.058 0.000 2.658 113 W HA 0.251 4.912 4.660 0.003 0.000 0.263 113 W C 1.455 177.984 176.519 0.018 0.000 1.274 113 W CA 0.162 57.504 57.345 -0.005 0.000 1.343 113 W CB -0.561 28.827 29.460 -0.120 0.000 1.106 113 W HN -0.068 nan 8.180 nan 0.000 0.615 114 G N 0.206 109.139 108.800 0.222 0.000 2.502 114 G HA2 0.319 4.281 3.960 0.002 0.000 0.305 114 G HA3 0.319 4.281 3.960 0.002 0.000 0.305 114 G C 0.600 175.589 174.900 0.148 0.000 1.190 114 G CA -0.067 45.147 45.100 0.190 0.000 0.933 114 G HN 0.007 nan 8.290 nan 0.000 0.503 115 S N -1.429 114.373 115.700 0.170 0.000 2.556 115 S HA 0.242 4.713 4.470 0.002 0.000 0.216 115 S C -0.096 174.627 174.600 0.203 0.000 0.970 115 S CA -0.128 58.172 58.200 0.166 0.000 0.912 115 S CB -0.076 63.237 63.200 0.189 0.000 0.790 115 S HN 0.499 nan 8.310 nan 0.000 0.504 116 Y N 1.226 121.536 120.300 0.016 0.000 2.524 116 Y HA 0.496 5.048 4.550 0.003 0.000 0.347 116 Y C -2.537 173.304 175.900 -0.098 0.000 1.005 116 Y CA -2.148 55.917 58.100 -0.059 0.000 1.025 116 Y CB 1.830 40.235 38.460 -0.092 0.000 1.275 116 Y HN -0.124 nan 8.280 nan 0.000 0.460 117 P HA -0.102 nan 4.420 nan 0.000 0.219 117 P C -0.479 176.665 177.300 -0.260 0.000 1.146 117 P CA 1.764 64.528 63.100 -0.559 0.000 0.808 117 P CB 0.185 31.211 31.700 -1.123 0.000 0.779 118 I N -5.832 114.649 120.570 -0.148 0.000 3.042 118 I HA 0.551 4.723 4.170 0.002 0.000 0.310 118 I C -0.853 175.421 176.117 0.260 0.000 1.117 118 I CA -1.317 60.069 61.300 0.144 0.000 1.003 118 I CB 2.353 40.467 38.000 0.190 0.000 1.228 118 I HN -0.360 nan 8.210 nan 0.000 0.443 119 N N 2.092 120.964 118.700 0.286 0.000 2.448 119 N HA 0.246 4.988 4.740 0.002 0.000 0.279 119 N C -0.215 175.487 175.510 0.320 0.000 1.025 119 N CA -0.283 52.939 53.050 0.287 0.000 0.898 119 N CB 2.004 40.673 38.487 0.303 0.000 1.303 119 N HN 0.866 nan 8.380 nan 0.000 0.495 120 T N -0.187 114.524 114.554 0.262 0.000 3.244 120 T HA 0.191 4.543 4.350 0.002 0.000 0.254 120 T C 1.528 176.426 174.700 0.331 0.000 1.024 120 T CA -0.109 62.153 62.100 0.269 0.000 0.920 120 T CB 0.043 68.995 68.868 0.140 0.000 1.042 120 T HN 0.424 nan 8.240 nan 0.000 0.572 121 G N 1.060 110.063 108.800 0.337 0.000 2.471 121 G HA2 0.188 4.150 3.960 0.002 0.000 0.219 121 G HA3 0.188 4.150 3.960 0.002 0.000 0.219 121 G C 0.291 175.218 174.900 0.044 0.000 1.125 121 G CA 0.242 45.474 45.100 0.221 0.000 0.775 121 G HN 0.538 nan 8.290 nan 0.000 0.548 122 V N 0.075 120.066 119.914 0.129 0.000 2.443 122 V HA 0.531 4.653 4.120 0.002 0.000 0.293 122 V C -0.512 175.792 176.094 0.350 0.000 1.021 122 V CA -0.929 61.404 62.300 0.055 0.000 0.848 122 V CB 1.818 33.568 31.823 -0.121 0.000 0.998 122 V HN 0.195 nan 8.190 nan 0.000 0.424 123 K N 4.392 124.956 120.400 0.274 0.000 2.535 123 K HA 0.604 4.925 4.320 0.002 0.000 0.250 123 K C -1.757 174.995 176.600 0.253 0.000 0.948 123 K CA -0.538 55.987 56.287 0.397 0.000 0.796 123 K CB 1.551 34.303 32.500 0.419 0.000 1.216 123 K HN 0.431 nan 8.250 nan 0.000 0.432 124 F N 3.423 123.627 119.950 0.425 0.000 2.405 124 F HA 0.341 4.870 4.527 0.003 0.000 0.355 124 F C -0.168 175.922 175.800 0.483 0.000 1.121 124 F CA -0.606 57.648 58.000 0.423 0.000 1.112 124 F CB 1.628 40.806 39.000 0.296 0.000 1.126 124 F HN 0.038 nan 8.300 nan 0.000 0.481 125 V N 3.703 123.980 119.914 0.605 0.000 2.407 125 V HA 0.185 4.306 4.120 0.002 0.000 0.291 125 V C 0.032 176.333 176.094 0.346 0.000 1.018 125 V CA -0.917 61.542 62.300 0.264 0.000 0.842 125 V CB 1.052 32.915 31.823 0.068 0.000 0.996 125 V HN 0.675 nan 8.190 nan 0.000 0.426 126 H N 4.841 123.865 119.070 -0.076 0.000 2.790 126 H HA 0.094 4.652 4.556 0.003 0.000 0.358 126 H C 1.307 176.517 175.328 -0.196 0.000 1.103 126 H CA 0.467 56.151 56.048 -0.606 0.000 1.426 126 H CB 1.369 30.579 29.762 -0.919 0.000 1.424 126 H HN 0.833 nan 8.280 nan 0.000 0.599 127 K N 2.781 122.873 120.400 -0.513 0.000 2.160 127 K HA -0.170 4.151 4.320 0.002 0.000 0.206 127 K C 0.568 177.186 176.600 0.030 0.000 1.047 127 K CA 1.983 58.231 56.287 -0.066 0.000 0.930 127 K CB 0.141 32.523 32.500 -0.197 0.000 0.720 127 K HN 0.431 nan 8.250 nan 0.000 0.450 128 D N 0.548 121.045 120.400 0.162 0.000 2.363 128 D HA 0.036 4.677 4.640 0.002 0.000 0.226 128 D C 0.860 177.214 176.300 0.089 0.000 1.020 128 D CA 0.765 54.853 54.000 0.147 0.000 0.892 128 D CB 0.592 41.492 40.800 0.167 0.000 0.900 128 D HN 0.492 nan 8.370 nan 0.000 0.531 129 A N -0.308 122.548 122.820 0.061 0.000 2.470 129 A HA 0.212 4.533 4.320 0.002 0.000 0.251 129 A C 1.932 179.534 177.584 0.028 0.000 1.245 129 A CA -0.303 51.761 52.037 0.046 0.000 0.932 129 A CB -0.024 18.928 19.000 -0.081 0.000 1.037 129 A HN 0.119 nan 8.150 nan 0.000 0.522 130 L N -0.268 120.952 121.223 -0.004 0.000 2.013 130 L HA -0.198 4.143 4.340 0.002 0.000 0.212 130 L C 2.360 179.212 176.870 -0.030 0.000 1.073 130 L CA 1.381 56.181 54.840 -0.067 0.000 0.753 130 L CB -0.171 41.833 42.059 -0.091 0.000 0.890 130 L HN 0.375 nan 8.230 nan 0.000 0.432 131 E N -0.162 120.044 120.200 0.010 0.000 2.204 131 E HA -0.144 4.207 4.350 0.002 0.000 0.194 131 E C 2.212 178.852 176.600 0.067 0.000 0.989 131 E CA 0.961 57.379 56.400 0.029 0.000 0.824 131 E CB -0.057 29.663 29.700 0.033 0.000 0.756 131 E HN 0.565 nan 8.360 nan 0.000 0.477 132 I N 1.305 121.935 120.570 0.100 0.000 2.202 132 I HA -0.226 3.946 4.170 0.002 0.000 0.242 132 I C 2.301 178.507 176.117 0.147 0.000 1.091 132 I CA 0.971 62.362 61.300 0.151 0.000 1.368 132 I CB -0.196 37.950 38.000 0.244 0.000 1.058 132 I HN -0.033 nan 8.210 nan 0.000 0.410 133 E N 1.209 121.493 120.200 0.139 0.000 2.118 133 E HA -0.242 4.109 4.350 0.002 0.000 0.195 133 E C 2.101 178.772 176.600 0.117 0.000 0.992 133 E CA 1.250 57.718 56.400 0.114 0.000 0.804 133 E CB -0.215 29.506 29.700 0.035 0.000 0.741 133 E HN 0.498 nan 8.360 nan 0.000 0.458 134 K N 0.205 120.656 120.400 0.085 0.000 2.097 134 K HA -0.096 4.225 4.320 0.002 0.000 0.206 134 K C 2.133 178.827 176.600 0.157 0.000 1.049 134 K CA 0.848 57.211 56.287 0.125 0.000 0.933 134 K CB -0.031 32.509 32.500 0.067 0.000 0.717 134 K HN 0.086 nan 8.250 nan 0.000 0.442 135 I N 0.780 121.412 120.570 0.103 0.000 2.252 135 I HA -0.196 3.975 4.170 0.002 0.000 0.245 135 I C 2.311 178.430 176.117 0.004 0.000 1.102 135 I CA 1.140 62.471 61.300 0.052 0.000 1.385 135 I CB -1.042 36.997 38.000 0.066 0.000 1.064 135 I HN -0.082 nan 8.210 nan 0.000 0.414 136 V N 0.644 120.594 119.914 0.061 0.000 2.287 136 V HA -0.310 3.812 4.120 0.002 0.000 0.248 136 V C 2.358 178.611 176.094 0.265 0.000 1.053 136 V CA 1.999 64.353 62.300 0.089 0.000 1.027 136 V CB -0.750 31.133 31.823 0.099 0.000 0.646 136 V HN 0.587 nan 8.190 nan 0.000 0.447 137 W N 1.351 122.713 121.300 0.102 0.000 2.358 137 W HA -0.246 4.415 4.660 0.002 0.000 0.303 137 W C 2.711 179.201 176.519 -0.047 0.000 1.208 137 W CA 1.996 59.400 57.345 0.098 0.000 1.274 137 W CB -0.232 29.292 29.460 0.107 0.000 1.138 137 W HN 0.490 nan 8.180 nan 0.000 0.515 138 S N 0.546 116.186 115.700 -0.101 0.000 2.500 138 S HA -0.150 4.321 4.470 0.002 0.000 0.239 138 S C 1.586 175.999 174.600 -0.311 0.000 0.989 138 S CA 1.040 59.098 58.200 -0.237 0.000 0.951 138 S CB -0.745 62.410 63.200 -0.074 0.000 0.759 138 S HN 0.374 nan 8.310 nan 0.000 0.523 139 L N 1.316 122.340 121.223 -0.331 0.000 2.607 139 L HA 0.259 4.600 4.340 0.002 0.000 0.228 139 L C 2.622 179.188 176.870 -0.506 0.000 1.123 139 L CA 0.011 54.661 54.840 -0.316 0.000 0.890 139 L CB -0.240 41.618 42.059 -0.334 0.000 1.103 139 L HN 0.406 nan 8.230 nan 0.000 0.468 140 R N -0.021 119.912 120.500 -0.945 0.000 2.159 140 R HA -0.171 4.170 4.340 0.002 0.000 0.237 140 R C 0.812 176.734 176.300 -0.630 0.000 1.131 140 R CA 1.985 57.201 56.100 -1.474 0.000 0.982 140 R CB -0.584 28.824 30.300 -1.487 0.000 0.868 140 R HN 0.385 nan 8.270 nan 0.000 0.453 141 N N -0.181 118.275 118.700 -0.406 0.000 2.236 141 N HA 0.005 4.747 4.740 0.002 0.000 0.196 141 N C -1.067 174.340 175.510 -0.172 0.000 1.114 141 N CA -0.089 52.837 53.050 -0.208 0.000 0.859 141 N CB 1.022 39.404 38.487 -0.176 0.000 0.982 141 N HN 0.114 nan 8.380 nan 0.000 0.493 142 E N 0.477 120.592 120.200 -0.142 0.000 2.197 142 E HA 0.583 4.934 4.350 0.002 0.000 0.281 142 E C -0.116 176.431 176.600 -0.088 0.000 0.995 142 E CA -0.987 55.367 56.400 -0.077 0.000 0.808 142 E CB 1.594 31.295 29.700 0.003 0.000 1.093 142 E HN 0.310 nan 8.360 nan 0.000 0.394 143 A N 3.756 126.486 122.820 -0.150 0.000 2.445 143 A HA 0.362 4.683 4.320 0.002 0.000 0.242 143 A C -1.217 176.091 177.584 -0.460 0.000 1.075 143 A CA -0.945 50.948 52.037 -0.239 0.000 0.777 143 A CB -0.048 18.839 19.000 -0.187 0.000 1.013 143 A HN 0.607 nan 8.150 nan 0.000 0.493 144 P HA 0.055 nan 4.420 nan 0.000 0.261 144 P C 0.375 177.482 177.300 -0.322 0.000 1.268 144 P CA 0.329 63.117 63.100 -0.519 0.000 0.833 144 P CB -0.002 31.360 31.700 -0.564 0.000 1.231 145 W N 2.123 123.443 121.300 0.034 0.000 2.519 145 W HA -0.064 4.597 4.660 0.002 0.000 0.266 145 W C 1.700 178.382 176.519 0.272 0.000 1.253 145 W CA 0.361 57.787 57.345 0.136 0.000 1.274 145 W CB -1.072 28.454 29.460 0.110 0.000 1.114 145 W HN 0.059 nan 8.180 nan 0.000 0.596 146 N N 1.088 119.936 118.700 0.246 0.000 2.449 146 N HA -0.050 4.691 4.740 0.002 0.000 0.191 146 N C 0.219 175.889 175.510 0.267 0.000 1.161 146 N CA 0.991 54.154 53.050 0.188 0.000 0.863 146 N CB -1.152 37.219 38.487 -0.192 0.000 0.980 146 N HN 0.007 nan 8.380 nan 0.000 0.458 147 T N -3.003 111.674 114.554 0.206 0.000 2.928 147 T HA 0.360 4.712 4.350 0.002 0.000 0.284 147 T C -0.156 174.423 174.700 -0.202 0.000 1.008 147 T CA -1.037 61.121 62.100 0.096 0.000 1.057 147 T CB 0.810 69.672 68.868 -0.010 0.000 1.018 147 T HN 0.064 nan 8.240 nan 0.000 0.493 148 F N 4.484 124.013 119.950 -0.702 0.000 2.604 148 F HA 0.253 4.781 4.527 0.002 0.000 0.393 148 F C -1.623 173.846 175.800 -0.552 0.000 1.043 148 F CA -1.373 55.992 58.000 -1.058 0.000 1.227 148 F CB 0.684 39.306 39.000 -0.631 0.000 1.016 148 F HN 0.435 nan 8.300 nan 0.000 0.556 149 P HA 0.171 nan 4.420 nan 0.000 0.279 149 P C -0.905 175.871 177.300 -0.874 0.000 1.819 149 P CA 0.027 62.038 63.100 -1.816 0.000 1.258 149 P CB 0.066 30.575 31.700 -1.984 0.000 1.656 150 Y N -0.733 119.423 120.300 -0.239 0.000 2.904 150 Y HA -0.345 4.207 4.550 0.003 0.000 0.466 150 Y C 2.122 177.743 175.900 -0.466 0.000 1.202 150 Y CA 0.876 58.920 58.100 -0.093 0.000 2.491 150 Y CB -1.808 36.609 38.460 -0.072 0.000 1.237 150 Y HN 0.078 nan 8.280 nan 0.000 0.633 151 E N 1.258 120.925 120.200 -0.888 0.000 2.171 151 E HA -0.290 4.061 4.350 0.002 0.000 0.197 151 E C 1.923 178.273 176.600 -0.418 0.000 0.997 151 E CA 2.087 57.903 56.400 -0.974 0.000 0.810 151 E CB -0.247 28.893 29.700 -0.934 0.000 0.738 151 E HN 0.708 nan 8.360 nan 0.000 0.467 152 Q N 0.515 120.122 119.800 -0.322 0.000 2.079 152 Q HA -0.155 4.187 4.340 0.002 0.000 0.200 152 Q C 2.352 178.221 176.000 -0.218 0.000 0.974 152 Q CA 1.638 57.293 55.803 -0.247 0.000 0.840 152 Q CB -0.092 28.474 28.738 -0.288 0.000 0.898 152 Q HN 0.113 nan 8.270 nan 0.000 0.430 153 K N -0.554 119.660 120.400 -0.311 0.000 2.097 153 K HA -0.117 4.204 4.320 0.002 0.000 0.206 153 K C 1.755 178.438 176.600 0.139 0.000 1.049 153 K CA 1.711 57.974 56.287 -0.041 0.000 0.933 153 K CB -0.012 32.449 32.500 -0.066 0.000 0.717 153 K HN 0.238 nan 8.250 nan 0.000 0.442 154 T N 0.798 115.344 114.554 -0.013 0.000 2.777 154 T HA -0.083 4.268 4.350 0.002 0.000 0.266 154 T C 1.929 176.431 174.700 -0.331 0.000 1.040 154 T CA 1.269 63.217 62.100 -0.253 0.000 1.141 154 T CB -0.115 68.615 68.868 -0.229 0.000 0.868 154 T HN -0.003 nan 8.240 nan 0.000 0.444 155 V N 0.366 120.070 119.914 -0.350 0.000 2.295 155 V HA -0.161 3.960 4.120 0.002 0.000 0.246 155 V C 2.067 177.648 176.094 -0.855 0.000 1.049 155 V CA 1.567 63.486 62.300 -0.634 0.000 1.024 155 V CB -0.676 30.751 31.823 -0.661 0.000 0.648 155 V HN 0.474 nan 8.190 nan 0.000 0.447 156 Y N 0.802 120.757 120.300 -0.576 0.000 2.286 156 Y HA -0.071 4.481 4.550 0.002 0.000 0.293 156 Y C 2.375 178.178 175.900 -0.163 0.000 1.124 156 Y CA 1.753 59.593 58.100 -0.434 0.000 1.178 156 Y CB 0.189 38.633 38.460 -0.027 0.000 1.010 156 Y HN 0.357 nan 8.280 nan 0.000 0.536 157 E N -2.591 117.590 120.200 -0.032 0.000 2.413 157 E HA -0.051 4.300 4.350 0.002 0.000 0.203 157 E C 0.892 177.526 176.600 0.057 0.000 0.957 157 E CA 0.271 56.721 56.400 0.084 0.000 0.950 157 E CB 0.099 30.066 29.700 0.444 0.000 0.957 157 E HN 0.482 nan 8.360 nan 0.000 0.497 158 Y N 0.310 120.408 120.300 -0.337 0.000 2.382 158 Y HA 0.004 4.556 4.550 0.003 0.000 0.292 158 Y C 1.978 177.693 175.900 -0.309 0.000 1.151 158 Y CA 0.573 58.405 58.100 -0.447 0.000 1.198 158 Y CB 0.153 37.987 38.460 -1.044 0.000 1.195 158 Y HN -0.225 nan 8.280 nan 0.000 0.530 159 V N -0.116 119.667 119.914 -0.217 0.000 2.255 159 V HA -0.227 3.895 4.120 0.002 0.000 0.243 159 V C 2.100 178.110 176.094 -0.141 0.000 1.038 159 V CA 1.794 63.972 62.300 -0.203 0.000 1.008 159 V CB -0.866 30.770 31.823 -0.311 0.000 0.645 159 V HN 0.286 nan 8.190 nan 0.000 0.449 160 F N 0.371 120.064 119.950 -0.427 0.000 2.126 160 F HA -0.059 4.470 4.527 0.003 0.000 0.299 160 F C 0.086 175.714 175.800 -0.286 0.000 1.096 160 F CA 0.931 58.580 58.000 -0.584 0.000 1.255 160 F CB -2.636 35.718 39.000 -1.077 0.000 0.997 160 F HN 0.309 nan 8.300 nan 0.000 0.479 161 P HA -0.111 nan 4.420 nan 0.000 0.222 161 P C 1.294 178.564 177.300 -0.049 0.000 1.147 161 P CA 1.497 64.562 63.100 -0.058 0.000 0.790 161 P CB -0.083 31.554 31.700 -0.105 0.000 0.780 162 R N -0.336 120.113 120.500 -0.085 0.000 2.297 162 R HA 0.196 4.537 4.340 0.002 0.000 0.197 162 R C 0.998 177.304 176.300 0.010 0.000 0.943 162 R CA 0.427 56.483 56.100 -0.073 0.000 1.038 162 R CB -0.221 29.985 30.300 -0.156 0.000 0.957 162 R HN 0.312 nan 8.270 nan 0.000 0.484 163 I N -1.786 118.831 120.570 0.078 0.000 2.944 163 I HA 0.384 4.555 4.170 0.002 0.000 0.334 163 I C -2.628 173.588 176.117 0.165 0.000 1.420 163 I CA -2.471 58.907 61.300 0.131 0.000 0.856 163 I CB 0.940 39.058 38.000 0.197 0.000 2.091 163 I HN -0.331 nan 8.210 nan 0.000 0.571 164 P HA 0.055 nan 4.420 nan 0.000 0.262 164 P C 1.145 178.407 177.300 -0.062 0.000 1.182 164 P CA 1.402 64.529 63.100 0.044 0.000 0.761 164 P CB 0.877 32.581 31.700 0.007 0.000 0.795 165 G N 3.589 112.251 108.800 -0.230 0.000 2.189 165 G HA2 -0.316 3.646 3.960 0.002 0.000 0.267 165 G HA3 -0.316 3.646 3.960 0.002 0.000 0.267 165 G C 0.784 175.540 174.900 -0.239 0.000 0.975 165 G CA -0.018 44.919 45.100 -0.273 0.000 0.644 165 G HN 0.612 nan 8.290 nan 0.000 0.537 166 R N -0.675 119.729 120.500 -0.159 0.000 2.586 166 R HA 0.406 4.748 4.340 0.002 0.000 0.336 166 R C 0.096 176.419 176.300 0.039 0.000 1.060 166 R CA 0.313 56.393 56.100 -0.032 0.000 1.079 166 R CB 0.314 30.654 30.300 0.066 0.000 1.317 166 R HN 0.711 nan 8.270 nan 0.000 0.568 167 Y N -2.455 117.715 120.300 -0.217 0.000 2.597 167 Y HA 0.685 5.236 4.550 0.003 0.000 0.340 167 Y C -1.056 174.615 175.900 -0.383 0.000 1.097 167 Y CA -1.569 56.330 58.100 -0.335 0.000 1.037 167 Y CB 1.404 39.393 38.460 -0.785 0.000 1.305 167 Y HN -0.230 nan 8.280 nan 0.000 0.463 168 I N 2.509 122.943 120.570 -0.228 0.000 2.619 168 I HA 0.471 4.642 4.170 0.002 0.000 0.292 168 I C -1.276 174.717 176.117 -0.207 0.000 1.100 168 I CA -1.322 59.788 61.300 -0.316 0.000 1.043 168 I CB 2.439 40.210 38.000 -0.382 0.000 1.239 168 I HN 0.503 nan 8.210 nan 0.000 0.420 169 V N 5.237 125.042 119.914 -0.182 0.000 2.333 169 V HA 0.323 4.444 4.120 0.002 0.000 0.274 169 V C -0.364 175.627 176.094 -0.172 0.000 1.028 169 V CA -0.519 61.752 62.300 -0.049 0.000 0.851 169 V CB 0.630 32.542 31.823 0.149 0.000 1.000 169 V HN 0.611 nan 8.190 nan 0.000 0.456 170 H N 1.543 120.567 119.070 -0.076 0.000 2.544 170 H HA 0.413 4.971 4.556 0.002 0.000 0.342 170 H C -0.188 175.126 175.328 -0.024 0.000 1.185 170 H CA -0.811 55.225 56.048 -0.020 0.000 1.264 170 H CB 0.713 30.448 29.762 -0.045 0.000 1.607 170 H HN 0.542 nan 8.280 nan 0.000 0.550 171 D N 2.614 123.037 120.400 0.037 0.000 2.472 171 D HA -0.029 4.613 4.640 0.002 0.000 0.237 171 D C -1.436 174.585 176.300 -0.466 0.000 1.141 171 D CA -0.974 52.750 54.000 -0.461 0.000 0.875 171 D CB 0.824 41.393 40.800 -0.386 0.000 1.192 171 D HN 0.458 nan 8.370 nan 0.000 0.450 172 P HA -0.029 nan 4.420 nan 0.000 0.255 172 P C 0.759 177.694 177.300 -0.610 0.000 1.248 172 P CA 0.296 63.039 63.100 -0.595 0.000 0.807 172 P CB 0.134 31.545 31.700 -0.482 0.000 1.150 173 Y N 1.474 121.508 120.300 -0.443 0.000 2.207 173 Y HA -0.148 4.403 4.550 0.002 0.000 0.287 173 Y C 2.595 178.311 175.900 -0.307 0.000 1.156 173 Y CA 1.986 59.768 58.100 -0.530 0.000 1.182 173 Y CB -1.932 36.116 38.460 -0.687 0.000 0.979 173 Y HN 0.145 nan 8.280 nan 0.000 0.521 174 T N -4.358 110.116 114.554 -0.133 0.000 3.000 174 T HA 0.181 4.532 4.350 0.002 0.000 0.248 174 T C 1.489 175.944 174.700 -0.408 0.000 1.034 174 T CA 0.319 62.299 62.100 -0.199 0.000 1.060 174 T CB -0.501 68.346 68.868 -0.036 0.000 0.983 174 T HN 0.267 nan 8.240 nan 0.000 0.482 175 L N 0.163 121.131 121.223 -0.426 0.000 2.609 175 L HA 0.479 4.821 4.340 0.002 0.000 0.230 175 L C 0.895 177.448 176.870 -0.529 0.000 1.087 175 L CA 0.103 54.657 54.840 -0.477 0.000 0.874 175 L CB 0.371 42.165 42.059 -0.441 0.000 1.114 175 L HN 0.162 nan 8.230 nan 0.000 0.488 176 N N -0.010 118.340 118.700 -0.583 0.000 2.664 176 N HA 0.068 4.810 4.740 0.002 0.000 0.287 176 N C -1.260 174.186 175.510 -0.107 0.000 1.869 176 N CA -0.279 52.574 53.050 -0.328 0.000 0.832 176 N CB 0.608 38.886 38.487 -0.349 0.000 1.293 176 N HN -0.048 nan 8.380 nan 0.000 0.498 177 C N 2.964 122.219 119.300 -0.075 0.000 2.252 177 C HA 0.459 4.920 4.460 0.002 0.000 0.342 177 C C 0.672 175.771 174.990 0.181 0.000 1.110 177 C CA -0.734 58.318 59.018 0.056 0.000 1.581 177 C CB -1.970 25.779 27.740 0.015 0.000 2.087 177 C HN 0.432 nan 8.230 nan 0.000 0.500 178 I N 7.108 127.872 120.570 0.322 0.000 2.587 178 I HA -0.005 4.167 4.170 0.002 0.000 0.284 178 I C 1.625 177.822 176.117 0.134 0.000 1.134 178 I CA 0.033 61.445 61.300 0.186 0.000 1.410 178 I CB 0.803 38.881 38.000 0.130 0.000 1.392 178 I HN 0.696 nan 8.210 nan 0.000 0.545 179 V N 2.999 122.939 119.914 0.044 0.000 2.295 179 V HA -0.215 3.906 4.120 0.002 0.000 0.246 179 V C 2.156 178.238 176.094 -0.020 0.000 1.049 179 V CA 1.583 63.903 62.300 0.033 0.000 1.024 179 V CB -0.793 31.026 31.823 -0.007 0.000 0.648 179 V HN 0.715 nan 8.190 nan 0.000 0.447 180 K N -0.010 120.342 120.400 -0.079 0.000 2.288 180 K HA 0.351 4.673 4.320 0.002 0.000 0.201 180 K C 2.312 178.754 176.600 -0.264 0.000 1.048 180 K CA 1.252 57.458 56.287 -0.135 0.000 0.956 180 K CB -0.416 32.013 32.500 -0.117 0.000 0.746 180 K HN 0.896 nan 8.250 nan 0.000 0.461 181 A N -1.233 121.390 122.820 -0.329 0.000 2.014 181 A HA 0.197 4.519 4.320 0.002 0.000 0.210 181 A C 0.686 177.768 177.584 -0.837 0.000 1.188 181 A CA 0.684 52.296 52.037 -0.709 0.000 0.731 181 A CB 0.116 18.725 19.000 -0.652 0.000 0.858 181 A HN 0.482 nan 8.150 nan 0.000 0.464 182 Y N -0.296 120.005 120.300 0.001 0.000 2.516 182 Y HA 0.281 4.832 4.550 0.002 0.000 0.341 182 Y C -1.837 174.112 175.900 0.082 0.000 0.912 182 Y CA -2.447 55.739 58.100 0.143 0.000 1.167 182 Y CB 0.397 39.068 38.460 0.352 0.000 1.195 182 Y HN 0.240 nan 8.280 nan 0.000 0.610 183 P HA -0.217 nan 4.420 nan 0.000 0.221 183 P C 1.085 178.406 177.300 0.035 0.000 1.145 183 P CA 1.602 64.725 63.100 0.038 0.000 0.795 183 P CB 0.467 32.148 31.700 -0.033 0.000 0.775 184 E N -0.637 119.559 120.200 -0.007 0.000 2.371 184 E HA -0.166 4.185 4.350 0.002 0.000 0.194 184 E C 1.424 177.908 176.600 -0.194 0.000 1.012 184 E CA 0.927 57.255 56.400 -0.119 0.000 0.860 184 E CB -0.933 28.648 29.700 -0.199 0.000 0.811 184 E HN 0.422 nan 8.360 nan 0.000 0.502 185 H N 0.358 119.477 119.070 0.080 0.000 2.582 185 H HA 0.164 4.722 4.556 0.002 0.000 0.269 185 H C 2.238 177.598 175.328 0.053 0.000 0.962 185 H CA 0.617 56.701 56.048 0.061 0.000 1.230 185 H CB 0.538 30.348 29.762 0.080 0.000 1.445 185 H HN 0.011 nan 8.280 nan 0.000 0.528 186 V N 1.871 121.883 119.914 0.164 0.000 2.313 186 V HA -0.351 3.770 4.120 0.002 0.000 0.253 186 V C 2.892 179.027 176.094 0.068 0.000 1.070 186 V CA 2.817 65.181 62.300 0.107 0.000 1.057 186 V CB -0.819 31.075 31.823 0.118 0.000 0.653 186 V HN 0.581 nan 8.190 nan 0.000 0.450 187 K N -0.696 119.742 120.400 0.063 0.000 2.148 187 K HA -0.229 4.093 4.320 0.002 0.000 0.204 187 K C 1.654 178.282 176.600 0.047 0.000 1.050 187 K CA 1.984 58.300 56.287 0.049 0.000 0.942 187 K CB -0.601 31.919 32.500 0.035 0.000 0.724 187 K HN 0.651 nan 8.250 nan 0.000 0.446 188 D N -1.246 119.191 120.400 0.062 0.000 2.402 188 D HA 0.369 5.010 4.640 0.002 0.000 0.216 188 D C 0.247 176.578 176.300 0.052 0.000 1.128 188 D CA 0.293 54.341 54.000 0.080 0.000 0.833 188 D CB 0.352 41.217 40.800 0.109 0.000 0.971 188 D HN 0.562 nan 8.370 nan 0.000 0.503 189 A N 0.074 122.879 122.820 -0.025 0.000 2.351 189 A HA 0.352 4.674 4.320 0.002 0.000 0.257 189 A C 0.817 178.183 177.584 -0.365 0.000 1.087 189 A CA -0.432 51.499 52.037 -0.176 0.000 0.798 189 A CB 0.632 19.545 19.000 -0.145 0.000 1.033 189 A HN 0.321 nan 8.150 nan 0.000 0.488 190 L N 0.827 121.602 121.223 -0.747 0.000 2.130 190 L HA 0.368 4.710 4.340 0.002 0.000 0.200 190 L C -0.179 176.195 176.870 -0.826 0.000 1.075 190 L CA 1.380 55.614 54.840 -1.010 0.000 0.768 190 L CB -0.288 40.705 42.059 -1.778 0.000 0.933 190 L HN 0.532 nan 8.230 nan 0.000 0.451 191 F N 0.363 119.996 119.950 -0.529 0.000 2.388 191 F HA 0.494 5.023 4.527 0.003 0.000 0.358 191 F C -0.129 175.406 175.800 -0.441 0.000 1.122 191 F CA -1.289 56.420 58.000 -0.486 0.000 1.056 191 F CB 0.920 39.650 39.000 -0.449 0.000 1.155 191 F HN -0.395 nan 8.300 nan 0.000 0.461 192 V N 3.539 123.220 119.914 -0.387 0.000 2.398 192 V HA 0.278 4.400 4.120 0.002 0.000 0.286 192 V C -0.484 175.454 176.094 -0.259 0.000 1.026 192 V CA -0.780 61.279 62.300 -0.402 0.000 0.868 192 V CB 1.458 32.878 31.823 -0.671 0.000 0.982 192 V HN 0.751 nan 8.190 nan 0.000 0.443 193 H N 5.166 124.150 119.070 -0.143 0.000 2.551 193 H HA 0.440 4.998 4.556 0.002 0.000 0.321 193 H C 0.176 175.482 175.328 -0.037 0.000 1.028 193 H CA -0.959 55.054 56.048 -0.058 0.000 1.215 193 H CB 1.227 30.983 29.762 -0.011 0.000 1.414 193 H HN 0.635 nan 8.280 nan 0.000 0.480 194 M N 5.544 125.263 119.600 0.200 0.000 3.376 194 M HA 0.069 4.550 4.480 0.002 0.000 0.218 194 M C 0.096 176.356 176.300 -0.068 0.000 1.295 194 M CA -0.259 55.020 55.300 -0.034 0.000 1.386 194 M CB -0.402 32.118 32.600 -0.134 0.000 1.205 194 M HN 0.476 nan 8.290 nan 0.000 0.496 195 C N 1.311 120.454 119.300 -0.262 0.000 2.642 195 C HA 0.388 4.850 4.460 0.002 0.000 0.420 195 C C 1.755 176.660 174.990 -0.142 0.000 1.349 195 C CA 1.034 59.807 59.018 -0.410 0.000 1.821 195 C CB -0.891 26.341 27.740 -0.848 0.000 2.637 195 C HN 1.056 nan 8.230 nan 0.000 0.605 196 G N 5.053 113.835 108.800 -0.031 0.000 2.246 196 G HA2 -0.124 3.838 3.960 0.002 0.000 0.273 196 G HA3 -0.124 3.838 3.960 0.002 0.000 0.273 196 G C -0.079 174.816 174.900 -0.007 0.000 1.055 196 G CA 0.676 45.785 45.100 0.016 0.000 0.851 196 G HN 1.653 nan 8.290 nan 0.000 0.500 197 T N -2.570 111.970 114.554 -0.022 0.000 2.916 197 T HA 0.821 5.172 4.350 0.002 0.000 0.292 197 T C 0.475 175.155 174.700 -0.033 0.000 1.064 197 T CA 0.218 62.294 62.100 -0.041 0.000 1.011 197 T CB 1.879 70.696 68.868 -0.086 0.000 1.152 197 T HN 1.460 nan 8.240 nan 0.000 0.510 198 S N 0.291 115.974 115.700 -0.028 0.000 2.624 198 S HA 0.304 4.775 4.470 0.002 0.000 0.263 198 S C 1.327 175.907 174.600 -0.034 0.000 1.287 198 S CA -0.843 57.357 58.200 0.000 0.000 0.990 198 S CB 0.878 64.087 63.200 0.015 0.000 0.950 198 S HN 0.906 nan 8.310 nan 0.000 0.561 199 R N 0.194 120.724 120.500 0.050 0.000 2.096 199 R HA -0.095 4.246 4.340 0.002 0.000 0.235 199 R C 2.233 178.575 176.300 0.071 0.000 1.127 199 R CA 1.481 57.652 56.100 0.118 0.000 0.968 199 R CB -1.043 29.395 30.300 0.229 0.000 0.861 199 R HN 0.837 nan 8.270 nan 0.000 0.440 200 A N 0.779 123.628 122.820 0.047 0.000 1.897 200 A HA -0.114 4.208 4.320 0.002 0.000 0.215 200 A C 1.866 179.455 177.584 0.008 0.000 1.181 200 A CA 1.169 53.228 52.037 0.037 0.000 0.620 200 A CB -0.283 18.737 19.000 0.033 0.000 0.821 200 A HN 0.437 nan 8.150 nan 0.000 0.443 201 E N -0.223 119.968 120.200 -0.014 0.000 2.058 201 E HA -0.214 4.137 4.350 0.002 0.000 0.194 201 E C 2.309 178.879 176.600 -0.050 0.000 0.997 201 E CA 1.480 57.865 56.400 -0.025 0.000 0.801 201 E CB -0.166 29.513 29.700 -0.035 0.000 0.746 201 E HN 0.530 nan 8.360 nan 0.000 0.450 202 R N 0.620 121.022 120.500 -0.163 0.000 2.075 202 R HA -0.122 4.220 4.340 0.002 0.000 0.232 202 R C 1.913 178.151 176.300 -0.103 0.000 1.126 202 R CA 1.376 57.298 56.100 -0.297 0.000 0.963 202 R CB -0.138 29.603 30.300 -0.932 0.000 0.858 202 R HN 0.149 nan 8.270 nan 0.000 0.435 203 D N 0.522 120.922 120.400 0.000 0.000 2.092 203 D HA -0.209 4.432 4.640 0.002 0.000 0.193 203 D C 1.711 178.039 176.300 0.046 0.000 0.994 203 D CA 1.274 55.330 54.000 0.093 0.000 0.828 203 D CB -0.195 40.667 40.800 0.103 0.000 0.963 203 D HN 0.307 nan 8.370 nan 0.000 0.450 204 E N -0.473 119.746 120.200 0.031 0.000 2.077 204 E HA -0.239 4.113 4.350 0.002 0.000 0.193 204 E C 2.131 178.739 176.600 0.014 0.000 0.989 204 E CA 0.863 57.273 56.400 0.018 0.000 0.800 204 E CB -0.011 29.699 29.700 0.016 0.000 0.746 204 E HN 0.369 nan 8.360 nan 0.000 0.452 205 H N -0.125 118.911 119.070 -0.056 0.000 2.352 205 H HA -0.125 4.432 4.556 0.002 0.000 0.299 205 H C 1.872 177.133 175.328 -0.111 0.000 1.097 205 H CA 1.644 57.651 56.048 -0.068 0.000 1.311 205 H CB 0.122 29.848 29.762 -0.059 0.000 1.377 205 H HN 0.227 nan 8.280 nan 0.000 0.504 206 M N 0.855 120.465 119.600 0.017 0.000 2.296 206 M HA -0.079 4.403 4.480 0.002 0.000 0.265 206 M C 2.062 178.291 176.300 -0.118 0.000 1.064 206 M CA 0.954 56.203 55.300 -0.085 0.000 1.109 206 M CB -0.821 31.774 32.600 -0.007 0.000 1.396 206 M HN 0.343 nan 8.290 nan 0.000 0.430 207 E N -0.248 119.905 120.200 -0.079 0.000 2.110 207 E HA -0.205 4.146 4.350 0.002 0.000 0.193 207 E C 2.011 178.546 176.600 -0.108 0.000 0.988 207 E CA 1.190 57.545 56.400 -0.075 0.000 0.804 207 E CB -0.151 29.522 29.700 -0.046 0.000 0.745 207 E HN 0.455 nan 8.360 nan 0.000 0.458 208 M N 0.620 120.124 119.600 -0.159 0.000 2.200 208 M HA -0.045 4.437 4.480 0.002 0.000 0.265 208 M C 0.710 176.892 176.300 -0.196 0.000 1.066 208 M CA 0.726 55.917 55.300 -0.181 0.000 1.127 208 M CB 0.371 32.828 32.600 -0.238 0.000 1.379 208 M HN -0.149 nan 8.290 nan 0.000 0.420 209 V N 0.000 119.756 119.914 -0.263 0.000 2.409 209 V HA 0.000 4.121 4.120 0.002 0.000 0.244 209 V CA 0.000 62.161 62.300 -0.231 0.000 1.235 209 V CB 0.000 31.590 31.823 -0.389 0.000 1.184 209 V HN 0.000 nan 8.190 nan 0.000 0.556