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 1zh9_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDAKVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASF 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.341 175.328 0.021 0.000 0.993 4 H CA 0.000 56.056 56.048 0.013 0.000 1.023 4 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 5 W N 1.762 123.169 121.300 0.178 0.000 2.137 5 W HA 0.638 5.336 4.660 0.063 0.000 0.344 5 W C -0.522 175.993 176.519 -0.006 0.000 1.286 5 W CA 0.495 57.880 57.345 0.065 0.000 1.240 5 W CB 0.935 30.251 29.460 -0.241 0.000 1.141 5 W HN 0.466 nan 8.180 nan 0.000 0.579 6 G N 1.335 110.276 108.800 0.236 0.000 2.793 6 G HA2 0.383 4.382 3.960 0.065 0.000 0.248 6 G HA3 0.383 4.382 3.960 0.065 0.000 0.248 6 G C -1.713 173.147 174.900 -0.066 0.000 1.198 6 G CA -0.698 44.345 45.100 -0.094 0.000 0.865 6 G HN 0.461 nan 8.290 nan 0.000 0.534 7 Y N 0.847 121.139 120.300 -0.013 0.000 2.641 7 Y HA 0.452 5.042 4.550 0.066 0.000 0.248 7 Y C 1.532 177.362 175.900 -0.117 0.000 1.170 7 Y CA -0.192 57.890 58.100 -0.029 0.000 1.201 7 Y CB 0.986 39.409 38.460 -0.062 0.000 1.232 7 Y HN 0.631 nan 8.280 nan 0.000 0.537 8 G N 0.200 108.984 108.800 -0.028 0.000 2.563 8 G HA2 0.372 4.371 3.960 0.065 0.000 0.283 8 G HA3 0.372 4.371 3.960 0.065 0.000 0.283 8 G C 1.174 176.029 174.900 -0.075 0.000 1.309 8 G CA 0.243 45.316 45.100 -0.047 0.000 1.022 8 G HN 0.192 nan 8.290 nan 0.000 0.501 9 K N -1.304 119.022 120.400 -0.123 0.000 2.097 9 K HA -0.099 4.260 4.320 0.065 0.000 0.206 9 K C 1.978 178.371 176.600 -0.345 0.000 1.049 9 K CA 1.981 58.116 56.287 -0.253 0.000 0.933 9 K CB -0.912 31.336 32.500 -0.420 0.000 0.717 9 K HN 0.691 nan 8.250 nan 0.000 0.442 10 H N -0.373 118.601 119.070 -0.160 0.000 2.563 10 H HA 0.038 4.633 4.556 0.065 0.000 0.264 10 H C 0.568 175.442 175.328 -0.757 0.000 0.957 10 H CA 1.124 56.932 56.048 -0.399 0.000 1.173 10 H CB 0.585 30.205 29.762 -0.238 0.000 1.420 10 H HN 0.737 nan 8.280 nan 0.000 0.551 11 N N -0.213 118.284 118.700 -0.339 0.000 2.167 11 N HA 0.062 4.841 4.740 0.065 0.000 0.234 11 N C 0.781 176.388 175.510 0.162 0.000 1.312 11 N CA -0.002 52.965 53.050 -0.138 0.000 0.861 11 N CB -0.125 38.311 38.487 -0.086 0.000 1.217 11 N HN 0.019 nan 8.380 nan 0.000 0.504 12 G N 1.252 110.093 108.800 0.069 0.000 2.653 12 G HA2 0.284 4.284 3.960 0.065 0.000 0.265 12 G HA3 0.284 4.284 3.960 0.065 0.000 0.265 12 G C -1.478 173.058 174.900 -0.606 0.000 1.237 12 G CA -1.070 43.974 45.100 -0.094 0.000 0.946 12 G HN -0.074 nan 8.290 nan 0.000 0.522 13 P HA -0.126 nan 4.420 nan 0.000 0.218 13 P C 1.500 178.317 177.300 -0.805 0.000 1.146 13 P CA 1.067 63.068 63.100 -1.833 0.000 0.820 13 P CB 0.269 31.277 31.700 -1.153 0.000 0.778 14 E N -2.045 117.891 120.200 -0.441 0.000 2.427 14 E HA -0.118 4.271 4.350 0.065 0.000 0.196 14 E C 1.591 178.075 176.600 -0.193 0.000 1.028 14 E CA 0.856 57.088 56.400 -0.280 0.000 0.864 14 E CB -0.653 28.873 29.700 -0.290 0.000 0.813 14 E HN 0.552 nan 8.360 nan 0.000 0.514 15 H N -1.956 117.096 119.070 -0.031 0.000 2.595 15 H HA 0.015 4.610 4.556 0.065 0.000 0.265 15 H C 1.220 176.693 175.328 0.241 0.000 0.953 15 H CA 0.091 56.210 56.048 0.118 0.000 1.197 15 H CB 0.160 30.002 29.762 0.133 0.000 1.438 15 H HN 0.205 nan 8.280 nan 0.000 0.531 16 W N 1.984 123.408 121.300 0.208 0.000 2.364 16 W HA -0.133 4.565 4.660 0.065 0.000 0.281 16 W C 2.342 178.971 176.519 0.184 0.000 1.219 16 W CA 1.305 58.766 57.345 0.192 0.000 1.220 16 W CB -1.154 28.342 29.460 0.059 0.000 1.127 16 W HN 0.582 nan 8.180 nan 0.000 0.556 17 H N -1.171 118.079 119.070 0.301 0.000 2.489 17 H HA 0.012 4.607 4.556 0.065 0.000 0.293 17 H C 1.819 177.222 175.328 0.124 0.000 1.066 17 H CA 1.643 57.805 56.048 0.190 0.000 1.305 17 H CB -0.524 29.297 29.762 0.098 0.000 1.386 17 H HN 0.022 nan 8.280 nan 0.000 0.551 18 K N 0.073 120.174 120.400 -0.499 0.000 2.097 18 K HA -0.094 4.265 4.320 0.065 0.000 0.205 18 K C 1.042 177.516 176.600 -0.210 0.000 1.050 18 K CA 1.401 57.471 56.287 -0.363 0.000 0.938 18 K CB 0.182 32.504 32.500 -0.296 0.000 0.718 18 K HN 0.336 nan 8.250 nan 0.000 0.442 19 D N -0.821 119.441 120.400 -0.229 0.000 2.327 19 D HA 0.033 4.712 4.640 0.065 0.000 0.205 19 D C -0.357 175.428 176.300 -0.859 0.000 0.989 19 D CA 0.687 54.343 54.000 -0.574 0.000 0.873 19 D CB 0.422 40.726 40.800 -0.826 0.000 0.955 19 D HN 0.025 nan 8.370 nan 0.000 0.515 20 F N 0.323 120.259 119.950 -0.022 0.000 2.660 20 F HA 0.288 4.856 4.527 0.067 0.000 0.352 20 F C -1.743 174.079 175.800 0.036 0.000 1.257 20 F CA -1.873 56.113 58.000 -0.024 0.000 1.200 20 F CB 1.802 40.748 39.000 -0.091 0.000 1.473 20 F HN -0.222 nan 8.300 nan 0.000 0.561 21 P HA -0.146 nan 4.420 nan 0.000 0.225 21 P C 1.858 179.241 177.300 0.139 0.000 1.148 21 P CA 1.179 64.360 63.100 0.135 0.000 0.779 21 P CB 0.617 32.361 31.700 0.073 0.000 0.780 22 I N -0.606 120.044 120.570 0.134 0.000 2.916 22 I HA -0.164 4.045 4.170 0.065 0.000 0.267 22 I C 1.955 178.143 176.117 0.119 0.000 1.263 22 I CA 0.470 61.834 61.300 0.106 0.000 1.471 22 I CB -0.204 37.847 38.000 0.086 0.000 1.089 22 I HN -0.116 nan 8.210 nan 0.000 0.468 23 A N 0.531 123.451 122.820 0.167 0.000 2.032 23 A HA -0.240 4.119 4.320 0.065 0.000 0.221 23 A C 1.983 179.634 177.584 0.112 0.000 1.165 23 A CA 1.579 53.721 52.037 0.174 0.000 0.645 23 A CB -0.350 18.814 19.000 0.273 0.000 0.807 23 A HN 0.466 nan 8.150 nan 0.000 0.453 24 K N -0.328 120.126 120.400 0.091 0.000 2.498 24 K HA 0.250 4.609 4.320 0.065 0.000 0.207 24 K C 0.966 177.590 176.600 0.040 0.000 1.033 24 K CA 0.090 56.400 56.287 0.039 0.000 1.138 24 K CB 0.546 33.051 32.500 0.008 0.000 0.860 24 K HN 0.409 nan 8.250 nan 0.000 0.490 25 G N 0.734 109.568 108.800 0.057 0.000 2.525 25 G HA2 -0.031 3.968 3.960 0.065 0.000 0.276 25 G HA3 -0.031 3.968 3.960 0.065 0.000 0.276 25 G C 0.519 175.449 174.900 0.050 0.000 1.388 25 G CA -0.295 44.837 45.100 0.053 0.000 1.050 25 G HN 0.090 nan 8.290 nan 0.000 0.520 26 E N -0.651 119.581 120.200 0.054 0.000 2.400 26 E HA 0.005 4.394 4.350 0.065 0.000 0.195 26 E C 1.333 177.979 176.600 0.077 0.000 1.012 26 E CA 0.279 56.711 56.400 0.054 0.000 0.875 26 E CB 0.398 30.127 29.700 0.048 0.000 0.859 26 E HN 0.622 nan 8.360 nan 0.000 0.498 27 R N 0.472 121.029 120.500 0.095 0.000 2.638 27 R HA 0.234 4.613 4.340 0.065 0.000 0.269 27 R C -0.250 176.151 176.300 0.168 0.000 1.393 27 R CA -0.383 55.802 56.100 0.141 0.000 1.531 27 R CB 0.291 30.674 30.300 0.138 0.000 1.327 27 R HN -0.249 nan 8.270 nan 0.000 0.709 28 Q N 0.816 120.700 119.800 0.140 0.000 2.260 28 Q HA 0.405 4.784 4.340 0.065 0.000 0.242 28 Q C -0.527 175.565 176.000 0.154 0.000 0.932 28 Q CA -0.218 55.667 55.803 0.137 0.000 0.891 28 Q CB 2.165 30.957 28.738 0.091 0.000 1.222 28 Q HN 0.372 nan 8.270 nan 0.000 0.453 29 S N 2.137 117.921 115.700 0.139 0.000 2.566 29 S HA 0.647 5.156 4.470 0.065 0.000 0.298 29 S C -2.330 172.237 174.600 -0.055 0.000 1.083 29 S CA -1.106 57.116 58.200 0.037 0.000 0.978 29 S CB 2.091 65.325 63.200 0.055 0.000 1.073 29 S HN 0.444 nan 8.310 nan 0.000 0.491 30 P HA 0.519 nan 4.420 nan 0.000 0.293 30 P C -0.994 176.124 177.300 -0.304 0.000 1.304 30 P CA -0.463 62.291 63.100 -0.576 0.000 0.767 30 P CB 0.601 31.760 31.700 -0.902 0.000 1.247 31 V N -4.274 115.452 119.914 -0.315 0.000 3.078 31 V HA 0.547 4.706 4.120 0.065 0.000 0.311 31 V C -0.741 175.275 176.094 -0.130 0.000 1.138 31 V CA -1.105 61.066 62.300 -0.216 0.000 1.007 31 V CB 1.446 33.045 31.823 -0.372 0.000 1.045 31 V HN 0.440 nan 8.190 nan 0.000 0.432 32 D N 1.231 121.555 120.400 -0.126 0.000 2.350 32 D HA 0.407 5.086 4.640 0.065 0.000 0.249 32 D C -0.337 175.863 176.300 -0.167 0.000 1.119 32 D CA -0.054 53.883 54.000 -0.105 0.000 0.886 32 D CB 0.901 41.647 40.800 -0.091 0.000 1.195 32 D HN 0.645 nan 8.370 nan 0.000 0.437 33 I N 3.511 123.962 120.570 -0.198 0.000 2.307 33 I HA 0.120 4.329 4.170 0.065 0.000 0.287 33 I C 0.095 176.005 176.117 -0.346 0.000 1.054 33 I CA -0.504 60.576 61.300 -0.366 0.000 1.218 33 I CB 0.906 38.534 38.000 -0.619 0.000 1.398 33 I HN 0.351 nan 8.210 nan 0.000 0.475 34 D N 5.523 125.775 120.400 -0.248 0.000 2.393 34 D HA 0.026 4.706 4.640 0.065 0.000 0.232 34 D C 1.426 177.633 176.300 -0.156 0.000 1.192 34 D CA -0.055 53.858 54.000 -0.146 0.000 0.882 34 D CB 1.308 42.067 40.800 -0.069 0.000 1.038 34 D HN 0.653 nan 8.370 nan 0.000 0.499 35 T N 1.217 115.665 114.554 -0.177 0.000 2.867 35 T HA -0.178 4.211 4.350 0.065 0.000 0.268 35 T C 1.479 176.110 174.700 -0.116 0.000 1.057 35 T CA 1.169 63.182 62.100 -0.144 0.000 1.136 35 T CB -0.360 68.436 68.868 -0.121 0.000 0.874 35 T HN 0.484 nan 8.240 nan 0.000 0.466 36 H N 0.525 119.615 119.070 0.032 0.000 2.462 36 H HA 0.136 4.731 4.556 0.066 0.000 0.292 36 H C 2.287 177.627 175.328 0.021 0.000 1.049 36 H CA 1.572 57.641 56.048 0.035 0.000 1.334 36 H CB -0.024 29.750 29.762 0.020 0.000 1.404 36 H HN 0.350 nan 8.280 nan 0.000 0.544 37 T N -0.093 114.514 114.554 0.089 0.000 3.051 37 T HA 0.238 4.627 4.350 0.065 0.000 0.255 37 T C 1.027 175.744 174.700 0.027 0.000 1.085 37 T CA 0.386 62.514 62.100 0.046 0.000 1.109 37 T CB -0.055 68.823 68.868 0.016 0.000 0.921 37 T HN 0.356 nan 8.240 nan 0.000 0.488 38 A N 1.913 124.744 122.820 0.018 0.000 2.462 38 A HA 0.439 4.798 4.320 0.065 0.000 0.243 38 A C 0.250 177.865 177.584 0.051 0.000 1.076 38 A CA -0.025 52.038 52.037 0.043 0.000 0.773 38 A CB 0.190 19.244 19.000 0.089 0.000 1.010 38 A HN 0.306 nan 8.150 nan 0.000 0.493 39 K N 1.626 122.048 120.400 0.036 0.000 2.270 39 K HA 0.367 4.726 4.320 0.065 0.000 0.255 39 K C -1.058 175.533 176.600 -0.015 0.000 0.936 39 K CA -0.673 55.625 56.287 0.019 0.000 0.809 39 K CB 1.008 33.516 32.500 0.013 0.000 1.131 39 K HN 0.689 nan 8.250 nan 0.000 0.427 40 Y N 2.759 122.976 120.300 -0.139 0.000 2.712 40 Y HA 0.005 4.594 4.550 0.065 0.000 0.333 40 Y C -0.455 175.377 175.900 -0.113 0.000 1.225 40 Y CA 0.367 58.353 58.100 -0.191 0.000 1.499 40 Y CB 0.605 38.958 38.460 -0.177 0.000 1.288 40 Y HN 0.530 nan 8.280 nan 0.000 0.575 41 D N 8.018 127.928 120.400 -0.816 0.000 2.461 41 D HA 0.313 4.992 4.640 0.065 0.000 0.240 41 D C -2.247 173.536 176.300 -0.861 0.000 1.094 41 D CA -2.453 51.168 54.000 -0.632 0.000 0.868 41 D CB 1.783 42.407 40.800 -0.295 0.000 1.062 41 D HN 0.347 nan 8.370 nan 0.000 0.530 42 P HA -0.080 nan 4.420 nan 0.000 0.226 42 P C 1.183 178.365 177.300 -0.197 0.000 1.153 42 P CA 0.679 63.521 63.100 -0.429 0.000 0.777 42 P CB 0.249 31.847 31.700 -0.169 0.000 0.794 43 S N -1.356 114.241 115.700 -0.173 0.000 2.522 43 S HA 0.006 4.515 4.470 0.065 0.000 0.227 43 S C 0.772 175.335 174.600 -0.062 0.000 0.986 43 S CA 0.009 58.158 58.200 -0.086 0.000 0.929 43 S CB -1.182 61.978 63.200 -0.066 0.000 0.769 43 S HN 0.034 nan 8.310 nan 0.000 0.529 44 L N 2.243 123.413 121.223 -0.089 0.000 2.462 44 L HA 0.385 4.764 4.340 0.065 0.000 0.272 44 L C 0.907 177.786 176.870 0.015 0.000 1.166 44 L CA -0.181 54.651 54.840 -0.014 0.000 0.880 44 L CB 0.132 42.188 42.059 -0.006 0.000 1.142 44 L HN 0.364 nan 8.230 nan 0.000 0.473 45 K N 4.991 125.410 120.400 0.032 0.000 2.098 45 K HA 0.535 4.894 4.320 0.065 0.000 0.244 45 K C -2.478 174.154 176.600 0.054 0.000 1.014 45 K CA -1.623 54.681 56.287 0.028 0.000 0.917 45 K CB -0.460 32.044 32.500 0.008 0.000 1.072 45 K HN 0.376 nan 8.250 nan 0.000 0.477 46 P HA 0.103 nan 4.420 nan 0.000 0.266 46 P C -0.600 176.710 177.300 0.017 0.000 1.195 46 P CA -0.446 62.681 63.100 0.044 0.000 0.768 46 P CB 0.378 32.087 31.700 0.016 0.000 0.838 47 L N 2.947 124.188 121.223 0.030 0.000 2.371 47 L HA 0.406 4.785 4.340 0.065 0.000 0.272 47 L C 0.158 176.964 176.870 -0.106 0.000 1.124 47 L CA 0.508 55.302 54.840 -0.078 0.000 0.816 47 L CB 0.744 42.727 42.059 -0.126 0.000 1.129 47 L HN 0.257 nan 8.230 nan 0.000 0.448 48 S N 4.188 119.796 115.700 -0.154 0.000 2.733 48 S HA 0.594 5.103 4.470 0.065 0.000 0.307 48 S C -1.169 173.298 174.600 -0.223 0.000 1.127 48 S CA -0.676 57.432 58.200 -0.153 0.000 1.097 48 S CB 0.687 63.820 63.200 -0.111 0.000 1.003 48 S HN 0.380 nan 8.310 nan 0.000 0.477 49 V N 4.906 124.654 119.914 -0.276 0.000 2.294 49 V HA 0.510 4.670 4.120 0.065 0.000 0.272 49 V C 0.319 176.170 176.094 -0.405 0.000 1.027 49 V CA -0.614 61.410 62.300 -0.461 0.000 0.823 49 V CB 0.858 32.335 31.823 -0.577 0.000 1.030 49 V HN 0.840 nan 8.190 nan 0.000 0.457 50 S N 4.939 120.477 115.700 -0.270 0.000 2.516 50 S HA 0.468 4.978 4.470 0.065 0.000 0.268 50 S C -0.262 174.411 174.600 0.121 0.000 1.251 50 S CA -0.437 57.714 58.200 -0.081 0.000 1.153 50 S CB 0.192 63.369 63.200 -0.038 0.000 1.009 50 S HN 0.568 nan 8.310 nan 0.000 0.479 51 Y N 2.549 122.829 120.300 -0.034 0.000 2.531 51 Y HA 0.180 4.771 4.550 0.070 0.000 0.249 51 Y C 1.729 177.619 175.900 -0.016 0.000 1.168 51 Y CA -1.015 57.066 58.100 -0.033 0.000 1.226 51 Y CB -0.112 38.323 38.460 -0.042 0.000 1.177 51 Y HN 0.698 nan 8.280 nan 0.000 0.527 52 D N 0.017 120.492 120.400 0.125 0.000 2.149 52 D HA -0.201 4.478 4.640 0.065 0.000 0.198 52 D C 1.497 177.836 176.300 0.065 0.000 0.990 52 D CA 1.792 55.834 54.000 0.070 0.000 0.839 52 D CB -0.409 40.413 40.800 0.037 0.000 0.948 52 D HN 0.369 nan 8.370 nan 0.000 0.460 53 Q N 0.247 120.089 119.800 0.069 0.000 2.222 53 Q HA 0.610 4.990 4.340 0.065 0.000 0.206 53 Q C 1.094 177.143 176.000 0.082 0.000 0.877 53 Q CA 0.320 56.160 55.803 0.062 0.000 0.958 53 Q CB -0.635 28.132 28.738 0.049 0.000 1.075 53 Q HN 0.670 nan 8.270 nan 0.000 0.483 54 A N 0.742 123.619 122.820 0.095 0.000 2.498 54 A HA 0.497 4.856 4.320 0.065 0.000 0.239 54 A C 0.240 177.960 177.584 0.226 0.000 1.068 54 A CA 0.551 52.672 52.037 0.140 0.000 0.766 54 A CB 0.362 19.394 19.000 0.054 0.000 1.003 54 A HN 0.366 nan 8.150 nan 0.000 0.497 55 T N 2.404 117.145 114.554 0.312 0.000 2.991 55 T HA 0.440 4.829 4.350 0.065 0.000 0.347 55 T C 0.206 175.005 174.700 0.166 0.000 1.122 55 T CA -0.109 62.112 62.100 0.202 0.000 1.062 55 T CB 0.465 69.403 68.868 0.118 0.000 1.043 55 T HN 0.927 nan 8.240 nan 0.000 0.491 56 S N 2.918 118.591 115.700 -0.044 0.000 2.603 56 S HA 0.552 5.061 4.470 0.065 0.000 0.268 56 S C 0.827 175.288 174.600 -0.232 0.000 1.317 56 S CA -0.797 57.073 58.200 -0.550 0.000 1.012 56 S CB 0.956 63.770 63.200 -0.644 0.000 0.926 56 S HN 0.568 nan 8.310 nan 0.000 0.539 57 L N -0.130 120.957 121.223 -0.228 0.000 2.641 57 L HA 0.492 4.871 4.340 0.065 0.000 0.207 57 L C 1.122 177.967 176.870 -0.042 0.000 1.049 57 L CA -0.001 54.783 54.840 -0.093 0.000 0.866 57 L CB 0.217 42.236 42.059 -0.066 0.000 1.264 57 L HN 0.714 nan 8.230 nan 0.000 0.483 58 R N -0.131 120.336 120.500 -0.055 0.000 2.710 58 R HA 0.558 4.938 4.340 0.065 0.000 0.270 58 R C -2.040 174.212 176.300 -0.080 0.000 1.021 58 R CA -0.593 55.495 56.100 -0.019 0.000 0.889 58 R CB 2.740 33.013 30.300 -0.045 0.000 1.243 58 R HN -0.019 nan 8.270 nan 0.000 0.464 59 I N 3.319 123.809 120.570 -0.133 0.000 2.509 59 I HA 0.496 4.706 4.170 0.065 0.000 0.293 59 I C -1.763 174.260 176.117 -0.157 0.000 1.020 59 I CA -1.080 60.062 61.300 -0.264 0.000 1.088 59 I CB 1.758 39.397 38.000 -0.602 0.000 1.267 59 I HN 0.575 nan 8.210 nan 0.000 0.430 60 L N 7.971 129.140 121.223 -0.090 0.000 2.438 60 L HA 0.522 4.902 4.340 0.065 0.000 0.270 60 L C -1.291 175.591 176.870 0.020 0.000 0.972 60 L CA -0.302 54.512 54.840 -0.043 0.000 0.831 60 L CB 1.669 43.706 42.059 -0.037 0.000 1.273 60 L HN 0.609 nan 8.230 nan 0.000 0.405 61 N N 2.930 121.635 118.700 0.008 0.000 2.406 61 N HA 0.145 4.925 4.740 0.065 0.000 0.251 61 N C -0.157 175.359 175.510 0.010 0.000 1.069 61 N CA -0.127 52.951 53.050 0.047 0.000 0.947 61 N CB 0.684 39.184 38.487 0.022 0.000 1.111 61 N HN 0.782 nan 8.380 nan 0.000 0.497 62 N N 2.970 121.678 118.700 0.013 0.000 2.235 62 N HA 0.165 4.944 4.740 0.065 0.000 0.209 62 N C 1.030 176.426 175.510 -0.190 0.000 1.122 62 N CA 0.219 53.244 53.050 -0.041 0.000 0.845 62 N CB 0.082 38.579 38.487 0.017 0.000 1.004 62 N HN 0.630 nan 8.380 nan 0.000 0.499 63 G N -0.197 108.505 108.800 -0.164 0.000 2.199 63 G HA2 -0.317 3.682 3.960 0.065 0.000 0.254 63 G HA3 -0.317 3.682 3.960 0.065 0.000 0.254 63 G C 0.630 175.354 174.900 -0.292 0.000 0.982 63 G CA 0.645 45.584 45.100 -0.268 0.000 0.632 63 G HN 0.554 nan 8.290 nan 0.000 0.529 64 H N -0.645 118.519 119.070 0.156 0.000 2.926 64 H HA 0.659 5.254 4.556 0.065 0.000 0.249 64 H C 1.305 176.759 175.328 0.210 0.000 0.963 64 H CA 1.342 57.549 56.048 0.265 0.000 1.158 64 H CB 0.741 30.627 29.762 0.207 0.000 1.445 64 H HN 1.116 nan 8.280 nan 0.000 0.452 65 A N 0.757 123.698 122.820 0.201 0.000 2.588 65 A HA 0.507 4.867 4.320 0.065 0.000 0.309 65 A C -1.802 175.885 177.584 0.172 0.000 1.173 65 A CA -0.703 51.397 52.037 0.104 0.000 0.631 65 A CB 0.436 19.408 19.000 -0.047 0.000 1.364 65 A HN 0.093 nan 8.150 nan 0.000 0.526 66 F N 0.055 120.105 119.950 0.167 0.000 2.520 66 F HA 0.828 5.398 4.527 0.072 0.000 0.322 66 F C -0.708 175.111 175.800 0.032 0.000 1.103 66 F CA -1.323 56.694 58.000 0.028 0.000 0.926 66 F CB 1.297 40.251 39.000 -0.077 0.000 1.154 66 F HN 0.272 nan 8.300 nan 0.000 0.453 67 N N 2.129 120.896 118.700 0.112 0.000 2.372 67 N HA 0.461 5.240 4.740 0.065 0.000 0.291 67 N C -1.261 174.180 175.510 -0.116 0.000 1.024 67 N CA -0.678 52.371 53.050 -0.000 0.000 0.873 67 N CB 2.444 40.923 38.487 -0.013 0.000 1.206 67 N HN 0.538 nan 8.380 nan 0.000 0.486 68 V N 2.149 121.847 119.914 -0.361 0.000 2.348 68 V HA 0.215 4.374 4.120 0.065 0.000 0.270 68 V C 0.343 176.190 176.094 -0.413 0.000 1.037 68 V CA -0.509 61.452 62.300 -0.566 0.000 0.872 68 V CB 0.362 31.509 31.823 -1.126 0.000 1.002 68 V HN 0.522 nan 8.190 nan 0.000 0.464 69 E N 4.146 124.157 120.200 -0.314 0.000 2.231 69 E HA 0.590 4.980 4.350 0.065 0.000 0.277 69 E C -1.269 175.118 176.600 -0.355 0.000 0.999 69 E CA -0.361 55.937 56.400 -0.170 0.000 0.827 69 E CB 1.674 31.313 29.700 -0.102 0.000 1.101 69 E HN 0.506 nan 8.360 nan 0.000 0.393 70 F N 0.852 120.799 119.950 -0.004 0.000 2.522 70 F HA 0.165 4.734 4.527 0.070 0.000 0.324 70 F C 0.353 176.178 175.800 0.041 0.000 1.077 70 F CA -1.070 56.946 58.000 0.027 0.000 0.944 70 F CB 1.269 40.280 39.000 0.019 0.000 1.175 70 F HN 0.306 nan 8.300 nan 0.000 0.468 71 D N 2.038 122.558 120.400 0.200 0.000 2.344 71 D HA 0.043 4.722 4.640 0.065 0.000 0.253 71 D C 0.067 176.480 176.300 0.188 0.000 1.255 71 D CA -0.088 54.003 54.000 0.152 0.000 0.894 71 D CB 0.358 41.221 40.800 0.105 0.000 1.067 71 D HN 0.531 nan 8.370 nan 0.000 0.492 72 D N 1.214 121.740 120.400 0.209 0.000 2.463 72 D HA -0.064 4.615 4.640 0.065 0.000 0.224 72 D C 1.061 177.514 176.300 0.255 0.000 1.174 72 D CA -0.134 54.014 54.000 0.246 0.000 0.829 72 D CB -0.241 40.800 40.800 0.402 0.000 0.993 72 D HN 0.239 nan 8.370 nan 0.000 0.497 73 S N -1.120 114.688 115.700 0.179 0.000 2.453 73 S HA -0.066 4.443 4.470 0.065 0.000 0.231 73 S C 0.903 175.579 174.600 0.126 0.000 1.005 73 S CA 0.358 58.650 58.200 0.153 0.000 0.949 73 S CB 0.033 63.296 63.200 0.105 0.000 0.774 73 S HN 0.322 nan 8.310 nan 0.000 0.510 74 Q N -0.163 119.698 119.800 0.101 0.000 2.495 74 Q HA 0.382 4.761 4.340 0.065 0.000 0.287 74 Q C -1.955 174.066 176.000 0.035 0.000 1.078 74 Q CA -0.920 54.922 55.803 0.064 0.000 0.793 74 Q CB 1.689 30.457 28.738 0.051 0.000 1.459 74 Q HN 0.122 nan 8.270 nan 0.000 0.422 75 D N 0.105 120.508 120.400 0.005 0.000 2.351 75 D HA 0.461 5.140 4.640 0.065 0.000 0.251 75 D C -0.463 175.838 176.300 0.002 0.000 1.137 75 D CA 0.629 54.615 54.000 -0.024 0.000 0.879 75 D CB 1.584 42.358 40.800 -0.043 0.000 1.181 75 D HN 0.658 nan 8.370 nan 0.000 0.448 76 A N 2.152 124.977 122.820 0.008 0.000 1.805 76 A HA 0.366 4.725 4.320 0.065 0.000 0.127 76 A C 0.368 177.980 177.584 0.047 0.000 1.483 76 A CA 0.165 52.220 52.037 0.030 0.000 2.456 76 A CB -0.587 18.440 19.000 0.046 0.000 2.518 76 A HN 0.444 nan 8.150 nan 0.000 1.267 77 K N 1.161 121.588 120.400 0.046 0.000 2.336 77 K HA 0.589 4.948 4.320 0.065 0.000 0.290 77 K C -0.127 176.548 176.600 0.124 0.000 1.067 77 K CA 0.282 56.621 56.287 0.088 0.000 0.962 77 K CB -0.912 31.517 32.500 -0.118 0.000 1.008 77 K HN 1.890 nan 8.250 nan 0.000 0.467 78 V N -0.873 119.141 119.914 0.167 0.000 3.040 78 V HA 0.847 5.006 4.120 0.065 0.000 0.312 78 V C -0.897 175.226 176.094 0.049 0.000 1.115 78 V CA -1.375 60.989 62.300 0.107 0.000 0.998 78 V CB 1.822 33.647 31.823 0.003 0.000 1.042 78 V HN 0.695 nan 8.190 nan 0.000 0.433 79 L N 2.385 123.565 121.223 -0.072 0.000 2.341 79 L HA 0.813 5.193 4.340 0.065 0.000 0.278 79 L C -0.275 176.478 176.870 -0.195 0.000 1.005 79 L CA 0.132 54.803 54.840 -0.282 0.000 0.818 79 L CB 1.358 42.993 42.059 -0.706 0.000 1.259 79 L HN 0.936 nan 8.230 nan 0.000 0.418 80 K N 2.927 123.213 120.400 -0.190 0.000 2.469 80 K HA 0.859 5.219 4.320 0.065 0.000 0.268 80 K C -0.362 176.147 176.600 -0.151 0.000 1.027 80 K CA -0.639 55.573 56.287 -0.125 0.000 0.893 80 K CB 1.816 34.271 32.500 -0.076 0.000 1.460 80 K HN 0.883 nan 8.250 nan 0.000 0.449 81 G N -0.013 108.725 108.800 -0.104 0.000 2.642 81 G HA2 0.081 4.080 3.960 0.065 0.000 0.231 81 G HA3 0.081 4.080 3.960 0.065 0.000 0.231 81 G C 0.466 175.296 174.900 -0.116 0.000 1.338 81 G CA 0.044 45.090 45.100 -0.089 0.000 0.883 81 G HN 1.306 nan 8.290 nan 0.000 0.570 82 G N -0.845 107.923 108.800 -0.054 0.000 2.583 82 G HA2 -0.060 3.940 3.960 0.065 0.000 0.292 82 G HA3 -0.060 3.940 3.960 0.065 0.000 0.292 82 G C -0.323 174.582 174.900 0.007 0.000 1.203 82 G CA 1.683 46.779 45.100 -0.006 0.000 0.987 82 G HN 1.581 nan 8.290 nan 0.000 0.554 83 P HA 0.218 nan 4.420 nan 0.000 0.245 83 P C 0.777 178.042 177.300 -0.058 0.000 1.206 83 P CA 0.428 63.520 63.100 -0.013 0.000 0.781 83 P CB 0.014 31.717 31.700 0.005 0.000 0.994 84 L N 0.698 121.851 121.223 -0.117 0.000 2.371 84 L HA 0.340 4.720 4.340 0.065 0.000 0.272 84 L C 0.609 177.482 176.870 0.006 0.000 1.124 84 L CA -0.519 54.259 54.840 -0.103 0.000 0.816 84 L CB 0.261 42.163 42.059 -0.263 0.000 1.129 84 L HN -0.182 nan 8.230 nan 0.000 0.448 85 D N 2.013 122.465 120.400 0.088 0.000 2.329 85 D HA 0.546 5.225 4.640 0.065 0.000 0.232 85 D C 0.319 176.684 176.300 0.109 0.000 1.088 85 D CA 0.755 54.799 54.000 0.073 0.000 0.835 85 D CB 1.277 42.109 40.800 0.054 0.000 1.078 85 D HN 0.728 nan 8.370 nan 0.000 0.495 86 G N 2.891 111.718 108.800 0.045 0.000 2.615 86 G HA2 -0.114 3.885 3.960 0.065 0.000 0.218 86 G HA3 -0.114 3.885 3.960 0.065 0.000 0.218 86 G C -0.598 174.334 174.900 0.053 0.000 1.339 86 G CA -0.268 44.832 45.100 -0.000 0.000 0.884 86 G HN 0.626 nan 8.290 nan 0.000 0.559 87 T N 0.732 115.261 114.554 -0.043 0.000 2.807 87 T HA 0.638 5.027 4.350 0.065 0.000 0.279 87 T C -1.299 173.332 174.700 -0.114 0.000 0.993 87 T CA -0.067 62.014 62.100 -0.031 0.000 0.970 87 T CB 1.268 70.076 68.868 -0.099 0.000 0.950 87 T HN 0.526 nan 8.240 nan 0.000 0.441 88 Y N 1.634 121.821 120.300 -0.188 0.000 2.350 88 Y HA 0.500 5.088 4.550 0.064 0.000 0.338 88 Y C 0.680 176.464 175.900 -0.193 0.000 0.961 88 Y CA -1.131 56.851 58.100 -0.197 0.000 1.100 88 Y CB 1.310 39.691 38.460 -0.132 0.000 1.179 88 Y HN 0.334 nan 8.280 nan 0.000 0.454 89 R N 2.399 122.712 120.500 -0.312 0.000 2.368 89 R HA 0.386 4.765 4.340 0.065 0.000 0.302 89 R C -0.938 175.303 176.300 -0.098 0.000 1.002 89 R CA -1.184 54.738 56.100 -0.297 0.000 0.929 89 R CB 1.234 31.107 30.300 -0.712 0.000 1.073 89 R HN 0.581 nan 8.270 nan 0.000 0.464 90 L N 4.546 125.763 121.223 -0.010 0.000 2.462 90 L HA 0.068 4.448 4.340 0.065 0.000 0.272 90 L C 0.565 177.399 176.870 -0.059 0.000 1.166 90 L CA 0.915 55.615 54.840 -0.233 0.000 0.880 90 L CB 0.491 42.249 42.059 -0.502 0.000 1.142 90 L HN 0.781 nan 8.230 nan 0.000 0.473 91 I N 2.466 123.062 120.570 0.043 0.000 3.971 91 I HA 0.183 4.393 4.170 0.065 0.000 0.303 91 I C -0.365 175.884 176.117 0.221 0.000 1.233 91 I CA -0.000 61.428 61.300 0.215 0.000 1.346 91 I CB 0.323 38.508 38.000 0.308 0.000 1.273 91 I HN 0.880 nan 8.210 nan 0.000 0.448 92 Q N 0.528 120.427 119.800 0.165 0.000 2.633 92 Q HA 0.404 4.783 4.340 0.065 0.000 0.289 92 Q C -1.272 174.855 176.000 0.212 0.000 0.940 92 Q CA -0.815 55.119 55.803 0.219 0.000 0.785 92 Q CB 1.415 30.219 28.738 0.110 0.000 1.467 92 Q HN 0.160 nan 8.270 nan 0.000 0.401 93 F N -1.389 118.687 119.950 0.210 0.000 2.593 93 F HA 0.927 5.474 4.527 0.033 0.000 0.320 93 F C -0.656 175.160 175.800 0.027 0.000 1.060 93 F CA -0.661 57.355 58.000 0.027 0.000 0.940 93 F CB 1.917 40.888 39.000 -0.048 0.000 1.268 93 F HN 0.871 nan 8.300 nan 0.000 0.475 94 H N -0.889 118.240 119.070 0.098 0.000 2.948 94 H HA 0.601 5.195 4.556 0.063 0.000 0.315 94 H C -2.325 172.796 175.328 -0.345 0.000 1.360 94 H CA -1.151 54.810 56.048 -0.145 0.000 1.125 94 H CB 1.581 31.270 29.762 -0.122 0.000 1.844 94 H HN 0.644 nan 8.280 nan 0.000 0.529 95 F N -0.053 119.818 119.950 -0.132 0.000 2.598 95 F HA 0.503 5.061 4.527 0.051 0.000 0.327 95 F C 0.288 176.126 175.800 0.064 0.000 1.057 95 F CA -0.675 57.345 58.000 0.034 0.000 0.957 95 F CB 1.715 40.806 39.000 0.153 0.000 1.278 95 F HN 0.422 nan 8.300 nan 0.000 0.484 96 H N -0.143 119.244 119.070 0.527 0.000 2.600 96 H HA 0.427 5.023 4.556 0.068 0.000 0.357 96 H C -1.480 174.179 175.328 0.551 0.000 1.106 96 H CA -0.960 55.298 56.048 0.350 0.000 1.193 96 H CB 2.267 32.196 29.762 0.277 0.000 1.594 96 H HN 0.832 nan 8.280 nan 0.000 0.526 97 W N 1.085 122.633 121.300 0.414 0.000 3.025 97 W HA 0.657 5.363 4.660 0.077 0.000 0.343 97 W C -0.935 175.796 176.519 0.353 0.000 1.246 97 W CA -1.317 56.237 57.345 0.347 0.000 1.178 97 W CB 0.546 30.242 29.460 0.394 0.000 1.463 97 W HN 0.723 nan 8.180 nan 0.000 0.578 98 G N -0.226 108.854 108.800 0.467 0.000 2.601 98 G HA2 0.434 4.433 3.960 0.065 0.000 0.317 98 G HA3 0.434 4.433 3.960 0.065 0.000 0.317 98 G C 0.268 175.387 174.900 0.365 0.000 1.246 98 G CA -0.412 44.914 45.100 0.377 0.000 1.012 98 G HN 0.944 nan 8.290 nan 0.000 0.494 99 S N -1.488 114.385 115.700 0.288 0.000 2.470 99 S HA 0.270 4.780 4.470 0.065 0.000 0.225 99 S C 0.684 175.388 174.600 0.172 0.000 1.006 99 S CA 0.181 58.515 58.200 0.223 0.000 0.934 99 S CB -0.296 63.017 63.200 0.187 0.000 0.778 99 S HN 0.316 nan 8.310 nan 0.000 0.517 100 L N 0.495 121.812 121.223 0.158 0.000 2.359 100 L HA 0.503 4.882 4.340 0.065 0.000 0.256 100 L C -0.106 176.816 176.870 0.087 0.000 1.026 100 L CA -0.912 53.991 54.840 0.105 0.000 0.828 100 L CB 1.434 43.543 42.059 0.084 0.000 1.406 100 L HN -0.211 nan 8.230 nan 0.000 0.413 101 D N 1.018 121.450 120.400 0.053 0.000 2.310 101 D HA -0.067 4.612 4.640 0.065 0.000 0.212 101 D C 1.645 177.952 176.300 0.011 0.000 0.965 101 D CA 1.190 55.212 54.000 0.036 0.000 0.879 101 D CB 0.107 40.916 40.800 0.015 0.000 0.921 101 D HN 0.789 nan 8.370 nan 0.000 0.510 102 G N -0.076 108.723 108.800 -0.002 0.000 3.181 102 G HA2 0.036 4.035 3.960 0.065 0.000 0.219 102 G HA3 0.036 4.035 3.960 0.065 0.000 0.219 102 G C 0.344 175.195 174.900 -0.081 0.000 1.182 102 G CA -0.138 44.935 45.100 -0.045 0.000 0.791 102 G HN 0.331 nan 8.290 nan 0.000 0.537 103 Q N -3.083 116.673 119.800 -0.073 0.000 2.482 103 Q HA 0.603 4.983 4.340 0.065 0.000 0.286 103 Q C 0.044 175.903 176.000 -0.236 0.000 1.007 103 Q CA -0.523 55.143 55.803 -0.228 0.000 0.801 103 Q CB 1.569 30.228 28.738 -0.131 0.000 1.455 103 Q HN 0.354 nan 8.270 nan 0.000 0.398 104 G N 0.570 108.972 108.800 -0.664 0.000 3.302 104 G HA2 -0.146 3.853 3.960 0.065 0.000 0.216 104 G HA3 -0.146 3.853 3.960 0.065 0.000 0.216 104 G C 0.060 174.798 174.900 -0.271 0.000 1.008 104 G CA 0.113 44.972 45.100 -0.401 0.000 0.852 104 G HN 1.102 nan 8.290 nan 0.000 0.485 105 S N 0.333 115.917 115.700 -0.193 0.000 2.603 105 S HA 0.614 5.123 4.470 0.065 0.000 0.268 105 S C 0.840 175.431 174.600 -0.015 0.000 1.317 105 S CA 0.539 58.796 58.200 0.095 0.000 1.012 105 S CB 2.160 65.578 63.200 0.363 0.000 0.926 105 S HN 0.329 nan 8.310 nan 0.000 0.539 106 E N 0.629 120.924 120.200 0.159 0.000 2.057 106 E HA 0.028 4.418 4.350 0.065 0.000 0.191 106 E C -0.117 176.477 176.600 -0.011 0.000 0.959 106 E CA 0.441 56.894 56.400 0.088 0.000 0.828 106 E CB -0.277 29.418 29.700 -0.008 0.000 0.800 106 E HN 0.774 nan 8.360 nan 0.000 0.460 107 H N 0.808 119.982 119.070 0.174 0.000 2.790 107 H HA 0.073 4.667 4.556 0.064 0.000 0.358 107 H C 0.094 175.584 175.328 0.271 0.000 1.103 107 H CA 0.608 56.776 56.048 0.200 0.000 1.426 107 H CB 0.701 30.618 29.762 0.259 0.000 1.424 107 H HN 0.070 nan 8.280 nan 0.000 0.599 108 T N -0.838 113.844 114.554 0.214 0.000 2.916 108 T HA 0.630 5.019 4.350 0.065 0.000 0.292 108 T C -0.811 173.875 174.700 -0.023 0.000 1.055 108 T CA -1.037 61.086 62.100 0.038 0.000 1.009 108 T CB 1.324 70.165 68.868 -0.045 0.000 1.118 108 T HN 0.279 nan 8.240 nan 0.000 0.497 109 V N 2.309 122.154 119.914 -0.115 0.000 2.376 109 V HA 0.341 4.500 4.120 0.065 0.000 0.287 109 V C -0.531 175.483 176.094 -0.134 0.000 1.015 109 V CA -0.744 61.463 62.300 -0.154 0.000 0.834 109 V CB 0.915 32.689 31.823 -0.081 0.000 1.001 109 V HN 1.110 nan 8.190 nan 0.000 0.428 110 D N 4.866 125.188 120.400 -0.131 0.000 2.692 110 D HA -0.194 4.485 4.640 0.065 0.000 0.233 110 D C 1.080 177.334 176.300 -0.076 0.000 1.172 110 D CA 1.005 54.959 54.000 -0.076 0.000 0.636 110 D CB -0.441 40.341 40.800 -0.031 0.000 1.028 110 D HN 0.844 nan 8.370 nan 0.000 0.419 111 K N -2.779 117.567 120.400 -0.089 0.000 3.547 111 K HA -0.267 4.092 4.320 0.065 0.000 0.309 111 K C 0.578 177.107 176.600 -0.118 0.000 1.324 111 K CA 1.186 57.422 56.287 -0.085 0.000 0.988 111 K CB -1.276 31.186 32.500 -0.062 0.000 1.261 111 K HN 0.559 nan 8.250 nan 0.000 0.444 112 K N 2.516 122.820 120.400 -0.160 0.000 2.416 112 K HA 0.073 4.432 4.320 0.065 0.000 0.283 112 K C -0.421 176.004 176.600 -0.293 0.000 1.037 112 K CA 0.293 56.429 56.287 -0.252 0.000 0.995 112 K CB 0.439 32.729 32.500 -0.350 0.000 0.938 112 K HN -0.011 nan 8.250 nan 0.000 0.475 113 K N 3.924 124.151 120.400 -0.289 0.000 2.211 113 K HA 0.155 4.514 4.320 0.065 0.000 0.275 113 K C -0.836 175.572 176.600 -0.319 0.000 1.024 113 K CA -0.545 55.581 56.287 -0.267 0.000 0.887 113 K CB 0.755 33.080 32.500 -0.292 0.000 1.084 113 K HN 0.376 nan 8.250 nan 0.000 0.463 114 Y N 0.256 120.435 120.300 -0.202 0.000 2.334 114 Y HA 0.123 4.713 4.550 0.067 0.000 0.325 114 Y C 1.507 177.383 175.900 -0.040 0.000 1.308 114 Y CA -0.084 57.955 58.100 -0.102 0.000 1.389 114 Y CB 0.858 39.289 38.460 -0.049 0.000 1.328 114 Y HN 0.721 nan 8.280 nan 0.000 0.532 115 A N 0.838 123.781 122.820 0.205 0.000 2.014 115 A HA 0.390 4.750 4.320 0.065 0.000 0.218 115 A C 0.808 178.532 177.584 0.232 0.000 1.163 115 A CA 1.483 53.609 52.037 0.149 0.000 0.652 115 A CB -0.510 18.560 19.000 0.116 0.000 0.808 115 A HN 0.765 nan 8.150 nan 0.000 0.449 116 A N -1.695 121.314 122.820 0.315 0.000 2.564 116 A HA 0.669 5.028 4.320 0.065 0.000 0.291 116 A C -1.103 176.742 177.584 0.434 0.000 1.102 116 A CA -0.273 52.020 52.037 0.427 0.000 0.660 116 A CB 0.685 19.992 19.000 0.512 0.000 1.283 116 A HN 0.190 nan 8.150 nan 0.000 0.430 117 E N -0.020 120.450 120.200 0.449 0.000 2.291 117 E HA 0.479 4.868 4.350 0.065 0.000 0.276 117 E C -1.999 174.686 176.600 0.142 0.000 0.896 117 E CA -0.639 55.929 56.400 0.280 0.000 0.774 117 E CB 1.699 31.532 29.700 0.222 0.000 1.227 117 E HN 0.733 nan 8.360 nan 0.000 0.413 118 L N 4.797 126.038 121.223 0.029 0.000 2.305 118 L HA 0.374 4.754 4.340 0.065 0.000 0.281 118 L C -1.330 175.445 176.870 -0.158 0.000 1.085 118 L CA 0.071 54.723 54.840 -0.312 0.000 0.813 118 L CB 0.680 42.560 42.059 -0.298 0.000 1.157 118 L HN 0.610 nan 8.230 nan 0.000 0.436 119 H N 5.634 124.531 119.070 -0.288 0.000 2.587 119 H HA 0.440 5.035 4.556 0.066 0.000 0.325 119 H C -0.972 174.235 175.328 -0.203 0.000 1.012 119 H CA -0.869 55.072 56.048 -0.178 0.000 1.213 119 H CB 1.256 30.895 29.762 -0.204 0.000 1.431 119 H HN 0.495 nan 8.280 nan 0.000 0.492 120 L N 4.717 125.979 121.223 0.066 0.000 2.255 120 L HA 0.252 4.631 4.340 0.065 0.000 0.289 120 L C -0.431 176.397 176.870 -0.069 0.000 1.046 120 L CA -0.656 54.197 54.840 0.021 0.000 0.816 120 L CB 1.052 43.174 42.059 0.105 0.000 1.197 120 L HN 0.365 nan 8.230 nan 0.000 0.427 121 V N 2.896 122.735 119.914 -0.126 0.000 2.407 121 V HA 0.381 4.540 4.120 0.065 0.000 0.278 121 V C -0.489 175.514 176.094 -0.153 0.000 1.037 121 V CA -0.634 61.652 62.300 -0.023 0.000 0.900 121 V CB 0.906 32.830 31.823 0.167 0.000 0.983 121 V HN 0.638 nan 8.190 nan 0.000 0.459 122 H N 3.306 122.473 119.070 0.163 0.000 2.768 122 H HA 0.645 5.242 4.556 0.067 0.000 0.371 122 H C -0.797 174.757 175.328 0.377 0.000 1.151 122 H CA -0.696 55.475 56.048 0.206 0.000 1.165 122 H CB 1.615 31.444 29.762 0.112 0.000 1.722 122 H HN 0.788 nan 8.280 nan 0.000 0.543 123 W N 1.136 122.650 121.300 0.357 0.000 2.761 123 W HA 0.433 5.131 4.660 0.062 0.000 0.340 123 W C -0.731 175.774 176.519 -0.024 0.000 1.072 123 W CA -0.920 56.553 57.345 0.213 0.000 1.215 123 W CB 0.988 30.573 29.460 0.208 0.000 1.420 123 W HN 0.461 nan 8.180 nan 0.000 0.519 124 N N 3.147 121.767 118.700 -0.132 0.000 2.416 124 N HA 0.011 4.790 4.740 0.065 0.000 0.265 124 N C 0.538 175.907 175.510 -0.235 0.000 1.195 124 N CA 0.504 53.132 53.050 -0.704 0.000 0.943 124 N CB 0.759 38.840 38.487 -0.676 0.000 1.115 124 N HN 0.531 nan 8.380 nan 0.000 0.481 128 Y N 1.747 122.087 120.300 0.067 0.000 2.457 128 Y HA 0.331 4.920 4.550 0.065 0.000 0.263 128 Y C 1.856 177.807 175.900 0.086 0.000 1.164 128 Y CA 0.610 58.744 58.100 0.056 0.000 1.274 128 Y CB 0.937 39.409 38.460 0.020 0.000 1.097 128 Y HN 0.450 nan 8.280 nan 0.000 0.523 129 G N 0.690 109.662 108.800 0.287 0.000 2.507 129 G HA2 -0.364 3.635 3.960 0.065 0.000 0.240 129 G HA3 -0.364 3.635 3.960 0.065 0.000 0.240 129 G C -0.046 174.951 174.900 0.162 0.000 1.119 129 G CA 0.845 46.092 45.100 0.245 0.000 0.664 129 G HN 0.516 nan 8.290 nan 0.000 0.516 130 D N -1.999 118.334 120.400 -0.112 0.000 2.602 130 D HA 0.584 5.263 4.640 0.065 0.000 0.236 130 D C 0.573 176.428 176.300 -0.742 0.000 1.209 130 D CA -0.471 53.204 54.000 -0.542 0.000 0.831 130 D CB 0.207 40.856 40.800 -0.251 0.000 1.478 130 D HN 0.164 nan 8.370 nan 0.000 0.438 131 F N 1.181 120.407 119.950 -1.207 0.000 2.095 131 F HA 0.019 4.587 4.527 0.069 0.000 0.298 131 F C 2.227 177.802 175.800 -0.375 0.000 1.104 131 F CA 2.503 59.977 58.000 -0.877 0.000 1.232 131 F CB -0.421 38.119 39.000 -0.766 0.000 0.987 131 F HN 0.539 nan 8.300 nan 0.000 0.475 132 G N -0.383 108.333 108.800 -0.140 0.000 2.442 132 G HA2 -0.328 3.671 3.960 0.065 0.000 0.219 132 G HA3 -0.328 3.671 3.960 0.065 0.000 0.219 132 G C 1.730 176.514 174.900 -0.193 0.000 1.141 132 G CA 1.407 46.434 45.100 -0.121 0.000 0.763 132 G HN 0.563 nan 8.290 nan 0.000 0.554 133 K N 0.607 120.896 120.400 -0.184 0.000 2.116 133 K HA 0.524 4.884 4.320 0.065 0.000 0.203 133 K C 2.735 179.180 176.600 -0.259 0.000 1.052 133 K CA 1.423 57.613 56.287 -0.161 0.000 0.952 133 K CB -0.819 31.643 32.500 -0.064 0.000 0.729 133 K HN 0.499 nan 8.250 nan 0.000 0.446 134 A N 1.334 124.009 122.820 -0.243 0.000 1.933 134 A HA -0.026 4.334 4.320 0.065 0.000 0.218 134 A C 2.374 179.741 177.584 -0.361 0.000 1.175 134 A CA 1.965 53.854 52.037 -0.246 0.000 0.628 134 A CB -0.817 18.171 19.000 -0.019 0.000 0.814 134 A HN 1.013 nan 8.150 nan 0.000 0.444 135 V N -2.526 117.120 119.914 -0.446 0.000 3.623 135 V HA 0.028 4.187 4.120 0.065 0.000 0.274 135 V C 0.870 176.819 176.094 -0.240 0.000 1.244 135 V CA 1.273 63.356 62.300 -0.362 0.000 1.182 135 V CB -1.096 30.474 31.823 -0.422 0.000 0.925 135 V HN 0.614 nan 8.190 nan 0.000 0.462 136 Q N 0.153 119.798 119.800 -0.258 0.000 2.172 136 Q HA 0.353 4.732 4.340 0.065 0.000 0.217 136 Q C -0.330 175.518 176.000 -0.252 0.000 0.832 136 Q CA -0.114 55.566 55.803 -0.206 0.000 1.010 136 Q CB 0.643 29.278 28.738 -0.173 0.000 1.133 136 Q HN 0.630 nan 8.270 nan 0.000 0.489 137 Q N 0.431 120.040 119.800 -0.318 0.000 2.377 137 Q HA 0.259 4.638 4.340 0.065 0.000 0.271 137 Q C -2.076 173.830 176.000 -0.157 0.000 1.077 137 Q CA -2.223 53.375 55.803 -0.342 0.000 0.820 137 Q CB 1.548 29.804 28.738 -0.803 0.000 1.347 137 Q HN -0.097 nan 8.270 nan 0.000 0.444 138 P HA -0.087 nan 4.420 nan 0.000 0.229 138 P C 0.035 177.356 177.300 0.036 0.000 1.160 138 P CA 1.037 64.132 63.100 -0.009 0.000 0.777 138 P CB 0.393 32.100 31.700 0.011 0.000 0.814 139 D N -1.449 119.000 120.400 0.082 0.000 2.696 139 D HA 0.149 4.828 4.640 0.065 0.000 0.269 139 D C 1.488 177.952 176.300 0.273 0.000 1.319 139 D CA -0.563 53.546 54.000 0.182 0.000 0.826 139 D CB -0.843 40.084 40.800 0.211 0.000 1.086 139 D HN -0.013 nan 8.370 nan 0.000 0.481 140 G N 0.174 109.059 108.800 0.142 0.000 2.430 140 G HA2 0.141 4.141 3.960 0.065 0.000 0.216 140 G HA3 0.141 4.141 3.960 0.065 0.000 0.216 140 G C 0.602 175.634 174.900 0.220 0.000 1.146 140 G CA 0.298 45.477 45.100 0.133 0.000 0.793 140 G HN 0.299 nan 8.290 nan 0.000 0.537 141 L N -0.304 121.055 121.223 0.227 0.000 2.354 141 L HA 0.752 5.131 4.340 0.065 0.000 0.264 141 L C -0.651 176.311 176.870 0.154 0.000 1.008 141 L CA -1.157 53.831 54.840 0.247 0.000 0.819 141 L CB 2.506 44.596 42.059 0.052 0.000 1.339 141 L HN 0.029 nan 8.230 nan 0.000 0.420 142 A N 1.893 124.751 122.820 0.064 0.000 2.359 142 A HA 0.775 5.134 4.320 0.065 0.000 0.303 142 A C -1.173 176.286 177.584 -0.208 0.000 1.066 142 A CA -0.460 51.385 52.037 -0.320 0.000 0.730 142 A CB 1.650 20.207 19.000 -0.740 0.000 1.211 142 A HN 0.339 nan 8.150 nan 0.000 0.439 143 V N 3.240 122.845 119.914 -0.515 0.000 2.409 143 V HA 0.395 4.554 4.120 0.065 0.000 0.291 143 V C -0.586 175.311 176.094 -0.328 0.000 1.020 143 V CA -0.518 61.477 62.300 -0.508 0.000 0.848 143 V CB 1.387 32.501 31.823 -1.183 0.000 0.990 143 V HN 0.818 nan 8.190 nan 0.000 0.430 144 L N 5.305 126.502 121.223 -0.042 0.000 2.261 144 L HA 0.800 5.180 4.340 0.065 0.000 0.289 144 L C 0.533 177.477 176.870 0.123 0.000 1.059 144 L CA 0.394 55.246 54.840 0.019 0.000 0.816 144 L CB 0.663 42.757 42.059 0.057 0.000 1.191 144 L HN 0.702 nan 8.230 nan 0.000 0.431 145 G N 6.331 115.228 108.800 0.163 0.000 2.379 145 G HA2 0.662 4.661 3.960 0.065 0.000 0.327 145 G HA3 0.662 4.661 3.960 0.065 0.000 0.327 145 G C -0.990 173.873 174.900 -0.061 0.000 1.145 145 G CA -0.464 44.768 45.100 0.220 0.000 0.905 145 G HN 0.600 nan 8.290 nan 0.000 0.466 146 I N 1.523 122.035 120.570 -0.096 0.000 2.499 146 I HA 0.303 4.512 4.170 0.065 0.000 0.288 146 I C -0.841 175.185 176.117 -0.151 0.000 1.048 146 I CA -0.673 60.535 61.300 -0.154 0.000 1.062 146 I CB 2.120 40.101 38.000 -0.031 0.000 1.238 146 I HN 0.239 nan 8.210 nan 0.000 0.426 147 F N 5.685 125.595 119.950 -0.067 0.000 2.418 147 F HA 0.360 4.926 4.527 0.065 0.000 0.341 147 F C 0.010 175.755 175.800 -0.091 0.000 1.120 147 F CA -0.339 57.533 58.000 -0.213 0.000 1.232 147 F CB 0.533 39.016 39.000 -0.862 0.000 1.175 147 F HN 0.155 nan 8.300 nan 0.000 0.569 148 L N 3.104 124.472 121.223 0.243 0.000 2.313 148 L HA 0.421 4.800 4.340 0.065 0.000 0.283 148 L C -0.306 176.724 176.870 0.268 0.000 1.013 148 L CA -0.698 54.277 54.840 0.225 0.000 0.816 148 L CB 1.519 43.722 42.059 0.240 0.000 1.236 148 L HN 0.591 nan 8.230 nan 0.000 0.419 149 K N 1.997 122.534 120.400 0.228 0.000 2.281 149 K HA 0.820 5.179 4.320 0.065 0.000 0.242 149 K C -1.137 175.523 176.600 0.101 0.000 0.971 149 K CA -0.934 55.484 56.287 0.217 0.000 0.834 149 K CB 1.983 34.633 32.500 0.249 0.000 1.181 149 K HN 0.146 nan 8.250 nan 0.000 0.435 150 V N 1.710 121.661 119.914 0.062 0.000 2.432 150 V HA 0.523 4.682 4.120 0.065 0.000 0.275 150 V C 0.444 176.548 176.094 0.016 0.000 1.043 150 V CA 0.562 62.872 62.300 0.016 0.000 0.925 150 V CB 0.423 32.244 31.823 -0.003 0.000 0.985 150 V HN 1.104 nan 8.190 nan 0.000 0.466 151 G N 3.606 112.410 108.800 0.007 0.000 3.218 151 G HA2 0.224 4.224 3.960 0.065 0.000 0.143 151 G HA3 0.224 4.224 3.960 0.065 0.000 0.143 151 G C -0.228 174.673 174.900 0.001 0.000 1.220 151 G CA -0.057 45.048 45.100 0.008 0.000 1.382 151 G HN 0.553 nan 8.290 nan 0.000 0.682 152 S N 0.730 116.434 115.700 0.008 0.000 2.593 152 S HA 0.604 5.114 4.470 0.065 0.000 0.269 152 S C 0.665 175.266 174.600 0.002 0.000 1.334 152 S CA 0.196 58.399 58.200 0.005 0.000 1.015 152 S CB 1.304 64.510 63.200 0.010 0.000 0.912 152 S HN 1.193 nan 8.310 nan 0.000 0.541 153 A N 1.361 124.180 122.820 -0.001 0.000 2.386 153 A HA 0.424 4.783 4.320 0.065 0.000 0.248 153 A C 0.172 177.766 177.584 0.016 0.000 1.082 153 A CA -0.218 51.818 52.037 -0.003 0.000 0.789 153 A CB 0.019 19.017 19.000 -0.004 0.000 1.025 153 A HN 0.572 nan 8.150 nan 0.000 0.490 154 K N 2.253 122.668 120.400 0.025 0.000 2.266 154 K HA 0.435 4.794 4.320 0.065 0.000 0.274 154 K C -2.303 174.341 176.600 0.072 0.000 1.090 154 K CA -2.140 54.180 56.287 0.055 0.000 0.925 154 K CB 0.939 33.486 32.500 0.077 0.000 1.225 154 K HN 0.286 nan 8.250 nan 0.000 0.458 155 P HA -0.080 nan 4.420 nan 0.000 0.218 155 P C 0.833 178.202 177.300 0.115 0.000 1.148 155 P CA 0.951 64.095 63.100 0.073 0.000 0.822 155 P CB 0.332 32.063 31.700 0.052 0.000 0.784 156 G N -0.748 108.131 108.800 0.131 0.000 2.679 156 G HA2 -0.165 3.834 3.960 0.065 0.000 0.212 156 G HA3 -0.165 3.834 3.960 0.065 0.000 0.212 156 G C 1.250 176.371 174.900 0.368 0.000 1.137 156 G CA 0.146 45.360 45.100 0.190 0.000 0.787 156 G HN 0.231 nan 8.290 nan 0.000 0.534 157 L N -0.364 121.033 121.223 0.291 0.000 2.416 157 L HA 0.302 4.681 4.340 0.065 0.000 0.216 157 L C 2.475 179.489 176.870 0.239 0.000 1.098 157 L CA 0.981 56.007 54.840 0.309 0.000 0.840 157 L CB 0.058 42.236 42.059 0.198 0.000 0.981 157 L HN 0.168 nan 8.230 nan 0.000 0.462 158 Q N 0.224 120.137 119.800 0.189 0.000 2.135 158 Q HA -0.209 4.170 4.340 0.065 0.000 0.204 158 Q C 2.054 178.146 176.000 0.153 0.000 0.981 158 Q CA 1.775 57.653 55.803 0.125 0.000 0.856 158 Q CB -0.077 28.716 28.738 0.091 0.000 0.902 158 Q HN 0.432 nan 8.270 nan 0.000 0.425 159 K N -0.859 119.692 120.400 0.253 0.000 2.097 159 K HA -0.098 4.261 4.320 0.065 0.000 0.206 159 K C 1.968 178.732 176.600 0.274 0.000 1.049 159 K CA 1.373 57.829 56.287 0.282 0.000 0.933 159 K CB -0.114 32.618 32.500 0.386 0.000 0.717 159 K HN 0.109 nan 8.250 nan 0.000 0.442 160 V N 1.513 121.546 119.914 0.198 0.000 2.295 160 V HA -0.223 3.936 4.120 0.065 0.000 0.246 160 V C 2.439 178.428 176.094 -0.175 0.000 1.049 160 V CA 1.983 64.238 62.300 -0.074 0.000 1.024 160 V CB -0.606 31.212 31.823 -0.009 0.000 0.648 160 V HN 0.237 nan 8.190 nan 0.000 0.447 161 V N -1.856 118.032 119.914 -0.044 0.000 2.667 161 V HA -0.151 4.008 4.120 0.065 0.000 0.252 161 V C 1.963 177.998 176.094 -0.099 0.000 1.065 161 V CA 2.074 64.323 62.300 -0.085 0.000 1.083 161 V CB -0.840 30.969 31.823 -0.023 0.000 0.692 161 V HN 0.439 nan 8.190 nan 0.000 0.468 162 D N 0.288 120.665 120.400 -0.038 0.000 2.264 162 D HA -0.039 4.640 4.640 0.065 0.000 0.208 162 D C 1.929 178.202 176.300 -0.045 0.000 0.966 162 D CA 1.380 55.368 54.000 -0.020 0.000 0.864 162 D CB 0.501 41.321 40.800 0.032 0.000 0.933 162 D HN 0.473 nan 8.370 nan 0.000 0.499 163 V N 0.478 120.337 119.914 -0.093 0.000 3.647 163 V HA 0.060 4.220 4.120 0.065 0.000 0.279 163 V C 1.955 177.911 176.094 -0.230 0.000 1.314 163 V CA 0.193 62.417 62.300 -0.128 0.000 1.125 163 V CB -0.019 31.737 31.823 -0.112 0.000 0.907 163 V HN 0.121 nan 8.190 nan 0.000 0.434 164 L N -0.466 120.581 121.223 -0.293 0.000 2.191 164 L HA -0.128 4.251 4.340 0.065 0.000 0.212 164 L C 2.182 178.932 176.870 -0.200 0.000 1.103 164 L CA 1.433 56.069 54.840 -0.340 0.000 0.769 164 L CB -0.628 41.205 42.059 -0.377 0.000 0.908 164 L HN 0.321 nan 8.230 nan 0.000 0.438 165 D N -0.048 120.268 120.400 -0.140 0.000 2.221 165 D HA -0.146 4.533 4.640 0.065 0.000 0.204 165 D C 2.205 178.455 176.300 -0.082 0.000 0.982 165 D CA 1.678 55.624 54.000 -0.090 0.000 0.857 165 D CB 0.120 40.882 40.800 -0.064 0.000 0.934 165 D HN 0.377 nan 8.370 nan 0.000 0.475 166 S N -0.293 115.348 115.700 -0.097 0.000 2.556 166 S HA 0.054 4.563 4.470 0.065 0.000 0.216 166 S C 1.258 175.806 174.600 -0.087 0.000 0.970 166 S CA -0.402 57.751 58.200 -0.077 0.000 0.912 166 S CB -0.313 62.848 63.200 -0.065 0.000 0.790 166 S HN 0.381 nan 8.310 nan 0.000 0.504 167 I N -2.237 118.263 120.570 -0.115 0.000 3.083 167 I HA 0.501 4.710 4.170 0.065 0.000 0.336 167 I C 0.938 177.004 176.117 -0.085 0.000 1.497 167 I CA -0.758 60.479 61.300 -0.105 0.000 0.936 167 I CB 0.502 38.416 38.000 -0.143 0.000 1.671 167 I HN -0.052 nan 8.210 nan 0.000 0.535 168 K N 1.778 122.138 120.400 -0.067 0.000 2.103 168 K HA -0.061 4.298 4.320 0.065 0.000 0.207 168 K C 0.661 177.247 176.600 -0.024 0.000 1.048 168 K CA 1.946 58.205 56.287 -0.047 0.000 0.930 168 K CB 0.087 32.565 32.500 -0.035 0.000 0.716 168 K HN 0.698 nan 8.250 nan 0.000 0.444 169 T N -1.511 113.029 114.554 -0.022 0.000 2.932 169 T HA 0.241 4.630 4.350 0.065 0.000 0.289 169 T C -0.706 173.985 174.700 -0.014 0.000 1.039 169 T CA -1.114 60.980 62.100 -0.010 0.000 1.024 169 T CB 1.931 70.794 68.868 -0.009 0.000 1.090 169 T HN 0.086 nan 8.240 nan 0.000 0.496 170 K N 0.402 120.795 120.400 -0.011 0.000 2.491 170 K HA 0.277 4.636 4.320 0.065 0.000 0.279 170 K C 1.390 177.969 176.600 -0.036 0.000 1.026 170 K CA 1.416 57.684 56.287 -0.031 0.000 1.070 170 K CB -0.683 31.786 32.500 -0.052 0.000 0.887 170 K HN 1.155 nan 8.250 nan 0.000 0.481 171 G N 3.195 111.972 108.800 -0.038 0.000 2.213 171 G HA2 -0.250 3.749 3.960 0.065 0.000 0.236 171 G HA3 -0.250 3.749 3.960 0.065 0.000 0.236 171 G C -0.206 174.676 174.900 -0.031 0.000 0.991 171 G CA 0.003 45.083 45.100 -0.035 0.000 0.629 171 G HN 0.603 nan 8.290 nan 0.000 0.517 172 K N 1.317 121.698 120.400 -0.033 0.000 2.270 172 K HA 0.537 4.896 4.320 0.065 0.000 0.276 172 K C 0.404 176.976 176.600 -0.046 0.000 1.023 172 K CA 0.637 56.902 56.287 -0.038 0.000 0.955 172 K CB 1.091 33.567 32.500 -0.041 0.000 0.975 172 K HN 0.547 nan 8.250 nan 0.000 0.471 173 S N 0.347 116.018 115.700 -0.048 0.000 2.618 173 S HA 0.833 5.342 4.470 0.065 0.000 0.277 173 S C -1.309 173.257 174.600 -0.057 0.000 1.138 173 S CA -1.022 57.142 58.200 -0.059 0.000 0.844 173 S CB 2.139 65.311 63.200 -0.047 0.000 1.127 173 S HN 0.638 nan 8.310 nan 0.000 0.474 174 A N 0.873 123.655 122.820 -0.063 0.000 2.539 174 A HA 0.709 5.068 4.320 0.065 0.000 0.296 174 A C -1.144 176.446 177.584 0.011 0.000 1.073 174 A CA -0.845 51.173 52.037 -0.031 0.000 0.700 174 A CB 0.897 19.873 19.000 -0.039 0.000 1.296 174 A HN 0.831 nan 8.150 nan 0.000 0.405 175 D N 0.053 120.473 120.400 0.033 0.000 2.472 175 D HA 0.269 4.949 4.640 0.065 0.000 0.237 175 D C -1.189 175.210 176.300 0.164 0.000 1.141 175 D CA 1.397 55.432 54.000 0.057 0.000 0.875 175 D CB 0.654 41.470 40.800 0.028 0.000 1.192 175 D HN 0.341 nan 8.370 nan 0.000 0.450 176 F N 1.311 121.211 119.950 -0.084 0.000 2.706 176 F HA 0.037 4.715 4.527 0.253 0.000 0.365 176 F C -0.122 175.633 175.800 -0.074 0.000 1.469 176 F CA -0.512 57.434 58.000 -0.090 0.000 1.110 176 F CB 0.353 39.261 39.000 -0.153 0.000 1.893 176 F HN 0.079 nan 8.300 nan 0.000 0.573 177 T N -1.473 112.981 114.554 -0.166 0.000 2.899 177 T HA 0.306 4.695 4.350 0.065 0.000 0.284 177 T C 0.657 175.243 174.700 -0.190 0.000 1.004 177 T CA -0.290 61.722 62.100 -0.146 0.000 1.043 177 T CB 1.341 70.165 68.868 -0.073 0.000 1.013 177 T HN 0.402 nan 8.240 nan 0.000 0.518 178 N N -0.968 117.673 118.700 -0.100 0.000 2.800 178 N HA -0.177 4.602 4.740 0.065 0.000 0.250 178 N C -0.684 174.788 175.510 -0.063 0.000 1.078 178 N CA 0.444 53.455 53.050 -0.064 0.000 0.804 178 N CB -1.580 36.867 38.487 -0.066 0.000 1.135 178 N HN 0.746 nan 8.380 nan 0.000 0.565 179 F N 2.324 122.147 119.950 -0.212 0.000 2.467 179 F HA 0.236 4.672 4.527 -0.152 0.000 0.362 179 F C 0.589 176.468 175.800 0.133 0.000 1.090 179 F CA -0.500 57.437 58.000 -0.105 0.000 1.202 179 F CB 0.608 39.514 39.000 -0.157 0.000 1.113 179 F HN -0.118 nan 8.300 nan 0.000 0.541 180 D N 8.733 128.633 120.400 -0.833 0.000 2.443 180 D HA 0.249 4.928 4.640 0.065 0.000 0.221 180 D C -1.798 174.165 176.300 -0.561 0.000 1.097 180 D CA -2.293 51.431 54.000 -0.460 0.000 0.865 180 D CB 1.532 42.163 40.800 -0.282 0.000 1.034 180 D HN 0.300 nan 8.370 nan 0.000 0.511 181 P HA -0.037 nan 4.420 nan 0.000 0.237 181 P C 0.983 178.340 177.300 0.095 0.000 1.178 181 P CA 0.242 63.383 63.100 0.069 0.000 0.766 181 P CB 0.398 32.137 31.700 0.066 0.000 0.876 182 R N -0.093 120.464 120.500 0.094 0.000 2.200 182 R HA -0.032 4.347 4.340 0.065 0.000 0.234 182 R C 2.353 178.675 176.300 0.036 0.000 1.127 182 R CA 1.315 57.476 56.100 0.102 0.000 0.989 182 R CB -1.019 29.317 30.300 0.060 0.000 0.869 182 R HN 0.243 nan 8.270 nan 0.000 0.459 183 G N 0.197 108.991 108.800 -0.010 0.000 2.920 183 G HA2 -0.035 3.964 3.960 0.065 0.000 0.208 183 G HA3 -0.035 3.964 3.960 0.065 0.000 0.208 183 G C 1.092 176.042 174.900 0.083 0.000 1.159 183 G CA -0.033 45.075 45.100 0.015 0.000 0.784 183 G HN 0.167 nan 8.290 nan 0.000 0.535 184 L N 0.003 121.284 121.223 0.097 0.000 2.640 184 L HA 0.400 4.779 4.340 0.065 0.000 0.230 184 L C 0.370 177.284 176.870 0.074 0.000 1.123 184 L CA -0.134 54.775 54.840 0.115 0.000 0.900 184 L CB 0.161 42.271 42.059 0.084 0.000 1.146 184 L HN 0.051 nan 8.230 nan 0.000 0.484 185 L N 1.468 122.723 121.223 0.054 0.000 2.334 185 L HA 0.411 4.790 4.340 0.065 0.000 0.277 185 L C -1.894 174.987 176.870 0.018 0.000 1.075 185 L CA -1.830 53.025 54.840 0.026 0.000 0.804 185 L CB 0.780 42.839 42.059 0.000 0.000 1.174 185 L HN -0.152 nan 8.230 nan 0.000 0.438 186 P HA 0.152 nan 4.420 nan 0.000 0.279 186 P C 0.053 177.344 177.300 -0.015 0.000 1.282 186 P CA -0.444 62.658 63.100 0.003 0.000 0.788 186 P CB 1.087 32.787 31.700 0.000 0.000 1.139 187 E N -0.649 119.540 120.200 -0.018 0.000 2.051 187 E HA -0.072 4.317 4.350 0.065 0.000 0.192 187 E C 0.745 177.320 176.600 -0.041 0.000 0.991 187 E CA 1.073 57.456 56.400 -0.027 0.000 0.799 187 E CB -0.165 29.519 29.700 -0.027 0.000 0.748 187 E HN 0.300 nan 8.360 nan 0.000 0.449 188 S N -0.287 115.382 115.700 -0.052 0.000 2.525 188 S HA 0.245 4.754 4.470 0.065 0.000 0.278 188 S C 0.460 175.022 174.600 -0.063 0.000 1.234 188 S CA -0.480 57.678 58.200 -0.071 0.000 1.058 188 S CB 0.642 63.776 63.200 -0.112 0.000 0.983 188 S HN 0.153 nan 8.310 nan 0.000 0.495 189 L N 2.629 123.825 121.223 -0.045 0.000 2.700 189 L HA 0.266 4.645 4.340 0.065 0.000 0.234 189 L C -0.144 176.776 176.870 0.083 0.000 1.156 189 L CA -0.220 54.620 54.840 0.000 0.000 0.946 189 L CB -0.022 42.036 42.059 -0.001 0.000 1.216 189 L HN 0.521 nan 8.230 nan 0.000 0.493 190 D N 1.549 121.926 120.400 -0.038 0.000 2.533 190 D HA 0.079 4.758 4.640 0.065 0.000 0.236 190 D C -0.425 175.823 176.300 -0.086 0.000 1.137 190 D CA 0.982 54.899 54.000 -0.139 0.000 0.867 190 D CB 0.342 40.845 40.800 -0.495 0.000 1.170 190 D HN 0.160 nan 8.370 nan 0.000 0.474 191 Y N -0.579 119.680 120.300 -0.068 0.000 2.655 191 Y HA 0.641 5.231 4.550 0.066 0.000 0.336 191 Y C -1.321 174.517 175.900 -0.103 0.000 1.154 191 Y CA -1.497 56.537 58.100 -0.110 0.000 1.055 191 Y CB 0.997 39.444 38.460 -0.021 0.000 1.295 191 Y HN 0.200 nan 8.280 nan 0.000 0.465 192 W N 0.951 122.492 121.300 0.401 0.000 2.570 192 W HA 0.626 5.325 4.660 0.064 0.000 0.337 192 W C -0.644 176.119 176.519 0.406 0.000 1.067 192 W CA -0.714 56.809 57.345 0.297 0.000 1.229 192 W CB 2.245 31.852 29.460 0.245 0.000 1.355 192 W HN 0.711 nan 8.180 nan 0.000 0.555 193 T N 2.535 117.432 114.554 0.572 0.000 2.909 193 T HA 0.678 5.067 4.350 0.065 0.000 0.299 193 T C -1.705 173.258 174.700 0.439 0.000 1.073 193 T CA -0.224 62.145 62.100 0.449 0.000 0.999 193 T CB 1.449 70.541 68.868 0.373 0.000 1.098 193 T HN 0.326 nan 8.240 nan 0.000 0.477 194 Y N 1.699 122.134 120.300 0.225 0.000 2.641 194 Y HA 0.740 5.329 4.550 0.065 0.000 0.333 194 Y C -3.309 172.721 175.900 0.217 0.000 1.174 194 Y CA -2.451 55.760 58.100 0.185 0.000 1.057 194 Y CB 0.579 39.135 38.460 0.160 0.000 1.322 194 Y HN 0.412 nan 8.280 nan 0.000 0.457 195 P HA 0.561 nan 4.420 nan 0.000 0.285 195 P C -0.420 176.952 177.300 0.119 0.000 1.259 195 P CA 0.356 63.484 63.100 0.047 0.000 0.794 195 P CB 1.957 33.724 31.700 0.112 0.000 0.940 196 G N 1.297 110.171 108.800 0.123 0.000 2.896 196 G HA2 0.618 4.617 3.960 0.065 0.000 0.247 196 G HA3 0.618 4.617 3.960 0.065 0.000 0.247 196 G C -1.027 174.049 174.900 0.294 0.000 1.187 196 G CA -0.321 44.965 45.100 0.310 0.000 0.837 196 G HN 0.653 nan 8.290 nan 0.000 0.559 197 S N -1.321 114.622 115.700 0.404 0.000 2.704 197 S HA 0.736 5.246 4.470 0.065 0.000 0.296 197 S C -0.337 174.487 174.600 0.374 0.000 1.138 197 S CA -0.770 57.600 58.200 0.283 0.000 0.875 197 S CB 1.075 64.387 63.200 0.187 0.000 1.151 197 S HN 0.666 nan 8.310 nan 0.000 0.500 198 L N 1.506 122.849 121.223 0.200 0.000 2.483 198 L HA 0.232 4.611 4.340 0.065 0.000 0.276 198 L C 1.714 178.706 176.870 0.203 0.000 1.213 198 L CA 0.065 55.026 54.840 0.202 0.000 0.843 198 L CB 0.334 42.429 42.059 0.060 0.000 1.107 198 L HN 1.082 nan 8.230 nan 0.000 0.487 199 T N -3.446 111.269 114.554 0.268 0.000 3.086 199 T HA 0.079 4.469 4.350 0.065 0.000 0.250 199 T C 0.542 175.329 174.700 0.145 0.000 1.074 199 T CA 0.059 62.292 62.100 0.222 0.000 0.988 199 T CB -0.289 68.718 68.868 0.232 0.000 0.988 199 T HN 0.736 nan 8.240 nan 0.000 0.530 200 T N -0.743 113.751 114.554 -0.099 0.000 2.908 200 T HA 0.633 5.022 4.350 0.065 0.000 0.290 200 T C -3.350 170.728 174.700 -1.038 0.000 1.034 200 T CA -2.554 59.141 62.100 -0.675 0.000 1.010 200 T CB 1.614 70.188 68.868 -0.491 0.000 1.068 200 T HN -0.225 nan 8.240 nan 0.000 0.481 201 P HA 0.115 nan 4.420 nan 0.000 0.263 201 P C -1.791 174.835 177.300 -1.123 0.000 1.175 201 P CA -0.854 61.105 63.100 -1.902 0.000 0.761 201 P CB 0.044 29.935 31.700 -3.015 0.000 0.794 202 P HA 0.157 nan 4.420 nan 0.000 0.256 202 P C 0.002 177.065 177.300 -0.395 0.000 1.384 202 P CA 0.040 62.706 63.100 -0.723 0.000 0.879 202 P CB -0.070 31.517 31.700 -0.189 0.000 1.403 203 L N -2.500 118.507 121.223 -0.360 0.000 3.717 203 L HA -0.204 4.175 4.340 0.065 0.000 0.411 203 L C 0.124 176.971 176.870 -0.038 0.000 1.233 203 L CA 0.081 54.825 54.840 -0.160 0.000 0.917 203 L CB -2.337 39.652 42.059 -0.116 0.000 1.902 203 L HN 0.093 nan 8.230 nan 0.000 0.894 204 L N 0.766 121.962 121.223 -0.045 0.000 2.453 204 L HA 0.053 4.432 4.340 0.065 0.000 0.272 204 L C 1.269 178.150 176.870 0.019 0.000 1.182 204 L CA 0.368 55.199 54.840 -0.015 0.000 0.858 204 L CB 0.253 42.287 42.059 -0.041 0.000 1.120 204 L HN 0.162 nan 8.230 nan 0.000 0.474 205 E N 2.648 122.863 120.200 0.025 0.000 2.110 205 E HA 0.108 4.498 4.350 0.065 0.000 0.300 205 E C -0.156 176.457 176.600 0.022 0.000 1.278 205 E CA -0.235 56.194 56.400 0.048 0.000 1.365 205 E CB 0.103 29.837 29.700 0.057 0.000 1.283 205 E HN 0.647 nan 8.360 nan 0.000 0.490 206 C N 0.703 120.007 119.300 0.005 0.000 3.525 206 C HA 0.221 4.721 4.460 0.065 0.000 0.289 206 C C 0.548 175.525 174.990 -0.022 0.000 1.496 206 C CA -0.493 58.511 59.018 -0.023 0.000 1.804 206 C CB -0.176 27.520 27.740 -0.073 0.000 2.708 206 C HN 0.246 nan 8.230 nan 0.000 0.642 207 V N 1.672 121.563 119.914 -0.039 0.000 2.435 207 V HA 0.382 4.541 4.120 0.065 0.000 0.290 207 V C 0.162 176.139 176.094 -0.195 0.000 1.030 207 V CA 0.249 62.441 62.300 -0.180 0.000 0.881 207 V CB 1.725 33.324 31.823 -0.372 0.000 0.983 207 V HN 0.320 nan 8.190 nan 0.000 0.445 208 T N 4.612 119.013 114.554 -0.256 0.000 2.727 208 T HA 0.272 4.661 4.350 0.065 0.000 0.298 208 T C -0.521 173.942 174.700 -0.394 0.000 0.942 208 T CA 0.007 61.955 62.100 -0.253 0.000 0.997 208 T CB -0.028 68.703 68.868 -0.229 0.000 0.917 208 T HN 0.560 nan 8.240 nan 0.000 0.487 209 W N 3.663 124.742 121.300 -0.369 0.000 2.316 209 W HA 0.553 5.251 4.660 0.063 0.000 0.311 209 W C 0.000 176.393 176.519 -0.211 0.000 1.217 209 W CA -0.785 56.351 57.345 -0.348 0.000 1.199 209 W CB 0.547 29.648 29.460 -0.600 0.000 1.202 209 W HN 0.459 nan 8.180 nan 0.000 0.528 210 I N 4.738 125.340 120.570 0.052 0.000 2.466 210 I HA 0.210 4.419 4.170 0.065 0.000 0.279 210 I C -0.811 175.365 176.117 0.097 0.000 1.033 210 I CA -0.840 60.456 61.300 -0.005 0.000 1.123 210 I CB 0.888 38.695 38.000 -0.322 0.000 1.237 210 I HN -0.073 nan 8.210 nan 0.000 0.460 211 V N 7.045 127.092 119.914 0.223 0.000 2.347 211 V HA 0.369 4.528 4.120 0.065 0.000 0.280 211 V C 0.356 176.578 176.094 0.213 0.000 1.021 211 V CA -0.602 61.788 62.300 0.151 0.000 0.847 211 V CB 1.524 33.415 31.823 0.113 0.000 0.990 211 V HN 0.495 nan 8.190 nan 0.000 0.444 212 L N 4.230 125.485 121.223 0.054 0.000 2.426 212 L HA 0.262 4.641 4.340 0.065 0.000 0.271 212 L C 1.641 178.554 176.870 0.071 0.000 1.169 212 L CA -0.037 54.824 54.840 0.035 0.000 0.836 212 L CB 0.437 42.487 42.059 -0.014 0.000 1.112 212 L HN 0.684 nan 8.230 nan 0.000 0.465 213 K N 2.158 122.478 120.400 -0.134 0.000 2.103 213 K HA -0.080 4.279 4.320 0.065 0.000 0.204 213 K C 0.725 177.348 176.600 0.038 0.000 1.052 213 K CA 0.810 56.998 56.287 -0.164 0.000 0.945 213 K CB 0.238 32.285 32.500 -0.755 0.000 0.722 213 K HN 0.621 nan 8.250 nan 0.000 0.443 214 E N 2.487 122.665 120.200 -0.037 0.000 2.180 214 E HA 0.121 4.511 4.350 0.065 0.000 0.283 214 E C -2.337 174.295 176.600 0.054 0.000 1.061 214 E CA -2.660 53.741 56.400 0.003 0.000 0.861 214 E CB 0.844 30.518 29.700 -0.043 0.000 1.056 214 E HN 0.136 nan 8.360 nan 0.000 0.407 215 P HA 0.111 nan 4.420 nan 0.000 0.274 215 P C -0.157 177.186 177.300 0.072 0.000 1.246 215 P CA -0.180 62.961 63.100 0.069 0.000 0.795 215 P CB 0.676 32.418 31.700 0.070 0.000 1.006 216 I N -2.259 118.360 120.570 0.083 0.000 2.664 216 I HA 0.492 4.702 4.170 0.065 0.000 0.308 216 I C -0.219 175.954 176.117 0.093 0.000 0.984 216 I CA -0.719 60.630 61.300 0.083 0.000 1.213 216 I CB 1.406 39.461 38.000 0.092 0.000 1.379 216 I HN 0.068 nan 8.210 nan 0.000 0.501 217 S N 3.661 119.404 115.700 0.072 0.000 2.508 217 S HA 0.647 5.157 4.470 0.065 0.000 0.284 217 S C -0.149 174.475 174.600 0.040 0.000 1.192 217 S CA -0.686 57.550 58.200 0.060 0.000 1.070 217 S CB 1.681 64.908 63.200 0.046 0.000 1.004 217 S HN 0.661 nan 8.310 nan 0.000 0.493 218 V N 0.332 120.254 119.914 0.013 0.000 3.074 218 V HA 0.902 5.061 4.120 0.065 0.000 0.314 218 V C -0.000 176.060 176.094 -0.056 0.000 1.117 218 V CA -1.094 61.184 62.300 -0.037 0.000 1.014 218 V CB 1.656 33.416 31.823 -0.105 0.000 1.057 218 V HN 0.863 nan 8.190 nan 0.000 0.438 219 S N 0.926 116.580 115.700 -0.076 0.000 2.652 219 S HA 0.342 4.851 4.470 0.065 0.000 0.270 219 S C 1.284 175.825 174.600 -0.098 0.000 1.243 219 S CA 0.369 58.529 58.200 -0.067 0.000 0.999 219 S CB 1.251 64.420 63.200 -0.052 0.000 0.973 219 S HN 1.326 nan 8.310 nan 0.000 0.544 220 S N 0.655 116.314 115.700 -0.069 0.000 2.387 220 S HA -0.176 4.333 4.470 0.065 0.000 0.230 220 S C 1.599 176.142 174.600 -0.095 0.000 1.035 220 S CA 1.932 60.089 58.200 -0.072 0.000 1.014 220 S CB -0.780 62.395 63.200 -0.041 0.000 0.836 220 S HN 0.813 nan 8.310 nan 0.000 0.466 221 E N 0.820 120.970 120.200 -0.084 0.000 2.106 221 E HA -0.105 4.284 4.350 0.065 0.000 0.192 221 E C 2.386 178.908 176.600 -0.130 0.000 0.984 221 E CA 1.214 57.564 56.400 -0.084 0.000 0.806 221 E CB -0.167 29.498 29.700 -0.058 0.000 0.750 221 E HN 0.619 nan 8.360 nan 0.000 0.458 222 Q N -0.111 119.587 119.800 -0.169 0.000 2.046 222 Q HA -0.098 4.282 4.340 0.065 0.000 0.200 222 Q C 2.330 178.046 176.000 -0.473 0.000 0.975 222 Q CA 1.335 56.983 55.803 -0.258 0.000 0.836 222 Q CB -0.182 28.408 28.738 -0.246 0.000 0.896 222 Q HN 0.193 nan 8.270 nan 0.000 0.428 223 V N 0.747 120.360 119.914 -0.500 0.000 2.667 223 V HA -0.154 4.005 4.120 0.065 0.000 0.252 223 V C 1.918 177.797 176.094 -0.358 0.000 1.065 223 V CA 0.991 62.881 62.300 -0.682 0.000 1.083 223 V CB -0.186 31.364 31.823 -0.455 0.000 0.692 223 V HN 0.328 nan 8.190 nan 0.000 0.468 224 L N -0.374 120.730 121.223 -0.199 0.000 2.083 224 L HA -0.207 4.173 4.340 0.065 0.000 0.209 224 L C 2.558 179.385 176.870 -0.071 0.000 1.083 224 L CA 1.787 56.574 54.840 -0.089 0.000 0.752 224 L CB -0.398 41.626 42.059 -0.059 0.000 0.899 224 L HN 0.254 nan 8.230 nan 0.000 0.433 225 K N -0.839 119.500 120.400 -0.103 0.000 2.097 225 K HA -0.138 4.221 4.320 0.065 0.000 0.206 225 K C 1.811 178.406 176.600 -0.009 0.000 1.049 225 K CA 1.241 57.493 56.287 -0.058 0.000 0.933 225 K CB -0.184 32.276 32.500 -0.067 0.000 0.717 225 K HN 0.035 nan 8.250 nan 0.000 0.442 226 F N 1.023 120.750 119.950 -0.373 0.000 2.171 226 F HA -0.125 4.434 4.527 0.053 0.000 0.300 226 F C 1.641 177.295 175.800 -0.242 0.000 1.090 226 F CA 1.253 58.878 58.000 -0.624 0.000 1.293 226 F CB -0.555 37.607 39.000 -1.397 0.000 1.013 226 F HN -0.012 nan 8.300 nan 0.000 0.486 227 R N 0.088 120.656 120.500 0.114 0.000 2.323 227 R HA -0.025 4.354 4.340 0.065 0.000 0.198 227 R C 1.518 177.906 176.300 0.146 0.000 0.988 227 R CA 0.350 56.610 56.100 0.265 0.000 1.041 227 R CB -0.193 30.236 30.300 0.216 0.000 0.926 227 R HN 0.258 nan 8.270 nan 0.000 0.476 228 K N 0.310 120.757 120.400 0.078 0.000 2.393 228 K HA 0.140 4.499 4.320 0.065 0.000 0.193 228 K C 0.385 177.001 176.600 0.028 0.000 1.026 228 K CA 0.015 56.325 56.287 0.038 0.000 1.064 228 K CB 0.335 32.838 32.500 0.005 0.000 0.833 228 K HN 0.068 nan 8.250 nan 0.000 0.521 229 L N 1.259 122.515 121.223 0.055 0.000 2.474 229 L HA 0.029 4.408 4.340 0.065 0.000 0.259 229 L C 0.130 176.994 176.870 -0.010 0.000 1.232 229 L CA 0.109 54.971 54.840 0.036 0.000 0.821 229 L CB 0.325 42.456 42.059 0.120 0.000 1.108 229 L HN 0.150 nan 8.230 nan 0.000 0.495 230 N N -0.359 118.325 118.700 -0.026 0.000 2.321 230 N HA 0.245 5.024 4.740 0.065 0.000 0.299 230 N C -0.033 175.461 175.510 -0.027 0.000 1.048 230 N CA -0.704 52.325 53.050 -0.036 0.000 0.836 230 N CB 1.631 40.125 38.487 0.012 0.000 1.269 230 N HN 0.359 nan 8.380 nan 0.000 0.486 231 F N 0.654 120.623 119.950 0.032 0.000 2.259 231 F HA -0.062 4.506 4.527 0.068 0.000 0.298 231 F C 1.650 177.418 175.800 -0.053 0.000 1.088 231 F CA 0.431 58.422 58.000 -0.015 0.000 1.358 231 F CB -0.278 38.722 39.000 -0.000 0.000 1.040 231 F HN 0.494 nan 8.300 nan 0.000 0.505 232 N N 0.412 119.204 118.700 0.154 0.000 2.408 232 N HA 0.276 5.056 4.740 0.065 0.000 0.260 232 N C 0.484 176.010 175.510 0.026 0.000 1.242 232 N CA 0.109 53.199 53.050 0.067 0.000 0.959 232 N CB 0.808 39.331 38.487 0.061 0.000 1.201 232 N HN 0.078 nan 8.380 nan 0.000 0.511 233 G N -0.933 107.869 108.800 0.004 0.000 2.547 233 G HA2 0.142 4.141 3.960 0.065 0.000 0.291 233 G HA3 0.142 4.141 3.960 0.065 0.000 0.291 233 G C -0.462 174.436 174.900 -0.003 0.000 1.211 233 G CA -0.577 44.519 45.100 -0.007 0.000 0.950 233 G HN 0.756 nan 8.290 nan 0.000 0.504 234 E N -0.764 119.431 120.200 -0.008 0.000 2.442 234 E HA 0.309 4.698 4.350 0.065 0.000 0.262 234 E C 1.396 177.994 176.600 -0.004 0.000 1.004 234 E CA 0.832 57.228 56.400 -0.006 0.000 0.928 234 E CB 0.037 29.731 29.700 -0.010 0.000 0.937 234 E HN 1.110 nan 8.360 nan 0.000 0.446 235 G N 3.356 112.155 108.800 -0.002 0.000 2.212 235 G HA2 -0.327 3.672 3.960 0.065 0.000 0.266 235 G HA3 -0.327 3.672 3.960 0.065 0.000 0.266 235 G C 0.066 174.968 174.900 0.002 0.000 0.978 235 G CA 0.617 45.717 45.100 -0.000 0.000 0.632 235 G HN 0.620 nan 8.290 nan 0.000 0.537 236 E N 1.051 121.254 120.200 0.005 0.000 2.314 236 E HA 0.460 4.849 4.350 0.065 0.000 0.262 236 E C -2.201 174.407 176.600 0.014 0.000 1.093 236 E CA -1.838 54.566 56.400 0.008 0.000 0.908 236 E CB 0.588 30.292 29.700 0.008 0.000 1.091 236 E HN 0.148 nan 8.360 nan 0.000 0.425 237 P HA -0.047 nan 4.420 nan 0.000 0.266 237 P C -0.878 176.443 177.300 0.035 0.000 1.195 237 P CA 0.205 63.319 63.100 0.023 0.000 0.768 237 P CB 0.404 32.117 31.700 0.021 0.000 0.838 238 E N 2.310 122.531 120.200 0.036 0.000 2.299 238 E HA 0.019 4.408 4.350 0.065 0.000 0.272 238 E C -0.617 176.025 176.600 0.070 0.000 1.043 238 E CA -0.002 56.426 56.400 0.047 0.000 0.895 238 E CB 0.230 29.953 29.700 0.037 0.000 1.011 238 E HN 0.348 nan 8.360 nan 0.000 0.432 239 E N 4.697 124.958 120.200 0.101 0.000 2.186 239 E HA 0.226 4.616 4.350 0.065 0.000 0.255 239 E C -0.668 176.015 176.600 0.138 0.000 0.881 239 E CA -0.451 56.047 56.400 0.163 0.000 0.752 239 E CB 1.247 31.098 29.700 0.251 0.000 1.176 239 E HN 0.472 nan 8.360 nan 0.000 0.421 240 L N 3.065 124.340 121.223 0.088 0.000 2.490 240 L HA 0.115 4.494 4.340 0.065 0.000 0.274 240 L C 0.638 177.366 176.870 -0.236 0.000 1.201 240 L CA 0.233 55.070 54.840 -0.006 0.000 0.869 240 L CB 0.270 42.358 42.059 0.049 0.000 1.123 240 L HN 0.548 nan 8.230 nan 0.000 0.484 241 M N 6.234 125.549 119.600 -0.476 0.000 2.618 241 M HA 0.315 4.834 4.480 0.065 0.000 0.322 241 M C -0.781 175.272 176.300 -0.413 0.000 1.471 241 M CA -0.271 54.348 55.300 -1.134 0.000 1.450 241 M CB -0.144 32.027 32.600 -0.715 0.000 1.444 241 M HN 0.465 nan 8.290 nan 0.000 0.471 242 V N 1.116 120.815 119.914 -0.358 0.000 3.114 242 V HA 0.554 4.713 4.120 0.065 0.000 0.308 242 V C -0.425 175.652 176.094 -0.029 0.000 1.168 242 V CA -0.933 61.316 62.300 -0.085 0.000 1.015 242 V CB 1.966 33.874 31.823 0.142 0.000 1.050 242 V HN 0.752 nan 8.190 nan 0.000 0.433 243 D N 2.283 122.690 120.400 0.012 0.000 2.699 243 D HA -0.153 4.526 4.640 0.065 0.000 0.239 243 D C 0.234 176.336 176.300 -0.330 0.000 1.136 243 D CA 1.367 55.412 54.000 0.075 0.000 0.668 243 D CB -0.869 39.980 40.800 0.082 0.000 1.060 243 D HN 1.077 nan 8.370 nan 0.000 0.429 244 N N 0.363 118.795 118.700 -0.447 0.000 2.802 244 N HA 0.059 4.838 4.740 0.065 0.000 0.288 244 N C -0.109 175.094 175.510 -0.511 0.000 1.268 244 N CA -0.571 51.823 53.050 -1.094 0.000 1.035 244 N CB -0.417 37.640 38.487 -0.716 0.000 1.353 244 N HN 0.418 nan 8.380 nan 0.000 0.522 245 W N -0.491 120.665 121.300 -0.239 0.000 2.761 245 W HA 0.540 5.238 4.660 0.063 0.000 0.340 245 W C -0.420 176.243 176.519 0.239 0.000 1.072 245 W CA -1.105 56.295 57.345 0.092 0.000 1.215 245 W CB 0.712 30.215 29.460 0.072 0.000 1.420 245 W HN -0.126 nan 8.180 nan 0.000 0.519 246 R N 3.967 124.715 120.500 0.415 0.000 2.349 246 R HA 0.387 4.767 4.340 0.065 0.000 0.299 246 R C -2.096 174.369 176.300 0.276 0.000 1.027 246 R CA -1.427 54.801 56.100 0.214 0.000 0.958 246 R CB 1.301 31.740 30.300 0.232 0.000 1.047 246 R HN 0.173 nan 8.270 nan 0.000 0.468 247 P HA 0.080 nan 4.420 nan 0.000 0.274 247 P C -1.012 176.341 177.300 0.089 0.000 1.256 247 P CA -0.370 62.888 63.100 0.263 0.000 0.795 247 P CB 0.533 32.329 31.700 0.160 0.000 1.038 248 A N 1.745 124.597 122.820 0.054 0.000 2.540 248 A HA 0.096 4.456 4.320 0.065 0.000 0.239 248 A C 0.458 178.022 177.584 -0.034 0.000 1.061 248 A CA 0.302 52.322 52.037 -0.028 0.000 0.758 248 A CB -0.533 18.446 19.000 -0.035 0.000 0.991 248 A HN 0.419 nan 8.150 nan 0.000 0.502 249 Q N 1.166 120.935 119.800 -0.051 0.000 2.248 249 Q HA 0.464 4.843 4.340 0.065 0.000 0.263 249 Q C -2.539 173.436 176.000 -0.041 0.000 1.007 249 Q CA -2.125 53.656 55.803 -0.036 0.000 0.877 249 Q CB 0.316 29.047 28.738 -0.012 0.000 1.315 249 Q HN 0.479 nan 8.270 nan 0.000 0.454 250 P HA -0.044 nan 4.420 nan 0.000 0.264 250 P C 0.541 177.825 177.300 -0.028 0.000 1.193 250 P CA -0.015 63.067 63.100 -0.030 0.000 0.763 250 P CB 0.441 32.130 31.700 -0.019 0.000 0.810 251 L N 4.149 125.345 121.223 -0.044 0.000 2.141 251 L HA -0.101 4.279 4.340 0.065 0.000 0.209 251 L C 1.138 178.005 176.870 -0.006 0.000 1.094 251 L CA 1.549 56.359 54.840 -0.049 0.000 0.763 251 L CB -0.765 41.249 42.059 -0.074 0.000 0.908 251 L HN 0.415 nan 8.230 nan 0.000 0.437 252 K N -1.106 119.292 120.400 -0.003 0.000 1.939 252 K HA -0.366 3.993 4.320 0.065 0.000 0.165 252 K C 0.351 176.961 176.600 0.017 0.000 1.508 252 K CA 1.706 58.000 56.287 0.011 0.000 0.525 252 K CB -1.260 31.253 32.500 0.023 0.000 0.615 252 K HN 0.316 nan 8.250 nan 0.000 0.888 253 N N 2.147 120.866 118.700 0.031 0.000 3.209 253 N HA 0.122 4.901 4.740 0.065 0.000 0.309 253 N C -1.201 174.338 175.510 0.048 0.000 1.384 253 N CA 0.112 53.182 53.050 0.033 0.000 1.173 253 N CB 0.100 38.606 38.487 0.032 0.000 1.460 253 N HN 0.216 nan 8.380 nan 0.000 0.534 254 R N 0.118 120.646 120.500 0.047 0.000 2.795 254 R HA 0.423 4.802 4.340 0.065 0.000 0.275 254 R C -0.805 175.524 176.300 0.049 0.000 0.981 254 R CA -0.775 55.368 56.100 0.071 0.000 0.917 254 R CB 2.012 32.379 30.300 0.112 0.000 1.202 254 R HN 0.283 nan 8.270 nan 0.000 0.469 255 Q N 1.600 121.443 119.800 0.072 0.000 2.353 255 Q HA 0.459 4.839 4.340 0.065 0.000 0.268 255 Q C -0.774 175.282 176.000 0.093 0.000 1.045 255 Q CA -0.677 55.159 55.803 0.056 0.000 0.811 255 Q CB 2.775 31.541 28.738 0.046 0.000 1.305 255 Q HN 0.420 nan 8.270 nan 0.000 0.447 256 I N 2.738 123.345 120.570 0.061 0.000 2.342 256 I HA 0.261 4.470 4.170 0.065 0.000 0.291 256 I C -0.101 176.095 176.117 0.133 0.000 1.010 256 I CA -0.601 60.768 61.300 0.116 0.000 1.308 256 I CB 0.566 38.575 38.000 0.015 0.000 1.400 256 I HN 0.193 nan 8.210 nan 0.000 0.488 257 K N 5.140 125.648 120.400 0.181 0.000 2.164 257 K HA 0.715 5.075 4.320 0.065 0.000 0.258 257 K C -0.607 176.064 176.600 0.119 0.000 0.951 257 K CA -0.607 55.742 56.287 0.105 0.000 0.844 257 K CB 2.161 34.691 32.500 0.051 0.000 1.099 257 K HN 0.655 nan 8.250 nan 0.000 0.435 258 A N 0.968 123.762 122.820 -0.043 0.000 2.312 258 A HA 0.324 4.683 4.320 0.065 0.000 0.326 258 A C 0.883 178.201 177.584 -0.442 0.000 1.172 258 A CA -0.372 51.461 52.037 -0.341 0.000 0.821 258 A CB 0.514 19.108 19.000 -0.677 0.000 1.166 258 A HN 0.727 nan 8.150 nan 0.000 0.493 259 S N 0.738 116.071 115.700 -0.612 0.000 2.593 259 S HA 0.309 4.818 4.470 0.065 0.000 0.217 259 S C 0.200 174.802 174.600 0.003 0.000 0.966 259 S CA 0.268 58.185 58.200 -0.472 0.000 0.914 259 S CB -0.816 61.744 63.200 -1.066 0.000 0.776 259 S HN 0.983 nan 8.310 nan 0.000 0.523 260 F N 0.000 119.932 119.950 -0.029 0.000 2.286 260 F HA 0.000 4.567 4.527 0.066 0.000 0.279 260 F CA 0.000 57.934 58.000 -0.111 0.000 1.383 260 F CB 0.000 38.881 39.000 -0.199 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574