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 3l14_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP 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 RQIKASFK 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 0.000 175.304 175.328 -0.040 0.000 0.993 4 H CA 0.000 56.005 56.048 -0.071 0.000 1.023 4 H CB 0.000 29.725 29.762 -0.061 0.000 1.292 5 W N 1.404 122.726 121.300 0.037 0.000 2.137 5 W HA 0.567 5.250 4.660 0.039 0.000 0.344 5 W C -0.172 176.295 176.519 -0.088 0.000 1.286 5 W CA 0.313 57.644 57.345 -0.024 0.000 1.240 5 W CB 0.435 29.725 29.460 -0.283 0.000 1.141 5 W HN 0.341 nan 8.180 nan 0.000 0.579 6 G N 1.091 110.007 108.800 0.194 0.000 2.604 6 G HA2 0.348 4.309 3.960 0.001 0.000 0.242 6 G HA3 0.348 4.309 3.960 0.001 0.000 0.242 6 G C -1.692 173.174 174.900 -0.056 0.000 1.208 6 G CA -0.684 44.316 45.100 -0.166 0.000 0.912 6 G HN 0.470 nan 8.290 nan 0.000 0.502 7 Y N 0.818 121.117 120.300 -0.001 0.000 2.675 7 Y HA 0.457 5.000 4.550 -0.011 0.000 0.248 7 Y C 1.533 177.392 175.900 -0.069 0.000 1.161 7 Y CA -0.081 58.022 58.100 0.005 0.000 1.203 7 Y CB 1.147 39.604 38.460 -0.004 0.000 1.262 7 Y HN 0.658 nan 8.280 nan 0.000 0.544 8 G N 0.243 109.058 108.800 0.025 0.000 2.543 8 G HA2 0.095 4.055 3.960 0.001 0.000 0.290 8 G HA3 0.095 4.055 3.960 0.001 0.000 0.290 8 G C 0.864 175.786 174.900 0.036 0.000 1.310 8 G CA -0.421 44.695 45.100 0.027 0.000 1.025 8 G HN 0.184 nan 8.290 nan 0.000 0.502 9 K N -1.442 118.983 120.400 0.042 0.000 2.147 9 K HA -0.149 4.172 4.320 0.001 0.000 0.205 9 K C 1.703 178.315 176.600 0.020 0.000 1.049 9 K CA 1.194 57.501 56.287 0.034 0.000 0.936 9 K CB -0.140 32.374 32.500 0.023 0.000 0.722 9 K HN 0.576 nan 8.250 nan 0.000 0.446 10 H N -0.042 118.996 119.070 -0.053 0.000 2.562 10 H HA 0.042 4.598 4.556 -0.000 0.000 0.267 10 H C 0.510 175.469 175.328 -0.615 0.000 0.959 10 H CA 1.091 56.985 56.048 -0.256 0.000 1.204 10 H CB 0.511 30.186 29.762 -0.145 0.000 1.430 10 H HN 0.465 nan 8.280 nan 0.000 0.545 11 N N -0.902 117.716 118.700 -0.136 0.000 2.167 11 N HA 0.081 4.821 4.740 0.001 0.000 0.234 11 N C 0.782 176.429 175.510 0.228 0.000 1.312 11 N CA 0.130 53.178 53.050 -0.003 0.000 0.861 11 N CB -0.148 38.375 38.487 0.060 0.000 1.217 11 N HN 0.044 nan 8.380 nan 0.000 0.504 12 G N 1.194 110.084 108.800 0.150 0.000 2.535 12 G HA2 0.333 4.294 3.960 0.001 0.000 0.282 12 G HA3 0.333 4.294 3.960 0.001 0.000 0.282 12 G C -1.532 172.991 174.900 -0.629 0.000 1.350 12 G CA -1.200 43.859 45.100 -0.069 0.000 1.039 12 G HN -0.093 nan 8.290 nan 0.000 0.509 13 P HA -0.111 nan 4.420 nan 0.000 0.217 13 P C 1.502 178.307 177.300 -0.824 0.000 1.148 13 P CA 1.070 63.099 63.100 -1.786 0.000 0.834 13 P CB 0.250 31.282 31.700 -1.113 0.000 0.783 14 E N -2.001 117.920 120.200 -0.464 0.000 2.418 14 E HA -0.123 4.228 4.350 0.001 0.000 0.197 14 E C 1.541 178.019 176.600 -0.204 0.000 1.026 14 E CA 0.853 57.075 56.400 -0.298 0.000 0.862 14 E CB -0.629 28.883 29.700 -0.312 0.000 0.799 14 E HN 0.549 nan 8.360 nan 0.000 0.518 15 H N -1.962 117.074 119.070 -0.056 0.000 2.595 15 H HA 0.018 4.575 4.556 0.002 0.000 0.265 15 H C 1.221 176.657 175.328 0.180 0.000 0.953 15 H CA 0.061 56.154 56.048 0.076 0.000 1.197 15 H CB 0.194 30.012 29.762 0.094 0.000 1.438 15 H HN 0.209 nan 8.280 nan 0.000 0.531 16 W N 1.841 123.239 121.300 0.164 0.000 2.374 16 W HA -0.124 4.537 4.660 0.003 0.000 0.288 16 W C 2.402 179.003 176.519 0.138 0.000 1.218 16 W CA 1.289 58.722 57.345 0.147 0.000 1.245 16 W CB -1.155 28.326 29.460 0.036 0.000 1.126 16 W HN 0.567 nan 8.180 nan 0.000 0.545 17 H N -0.721 118.514 119.070 0.275 0.000 2.456 17 H HA -0.039 4.518 4.556 0.001 0.000 0.296 17 H C 1.819 177.210 175.328 0.106 0.000 1.079 17 H CA 1.849 57.997 56.048 0.166 0.000 1.322 17 H CB -0.561 29.251 29.762 0.083 0.000 1.388 17 H HN 0.020 nan 8.280 nan 0.000 0.538 18 K N 0.281 120.343 120.400 -0.563 0.000 2.057 18 K HA -0.111 4.210 4.320 0.001 0.000 0.207 18 K C 1.305 177.773 176.600 -0.220 0.000 1.049 18 K CA 1.600 57.664 56.287 -0.370 0.000 0.931 18 K CB 0.117 32.436 32.500 -0.303 0.000 0.714 18 K HN 0.517 nan 8.250 nan 0.000 0.440 19 D N -0.700 119.552 120.400 -0.247 0.000 2.327 19 D HA 0.010 4.651 4.640 0.001 0.000 0.205 19 D C -0.211 175.568 176.300 -0.867 0.000 0.989 19 D CA 0.747 54.405 54.000 -0.571 0.000 0.873 19 D CB 0.436 40.795 40.800 -0.734 0.000 0.955 19 D HN 0.072 nan 8.370 nan 0.000 0.515 20 F N 0.691 120.619 119.950 -0.037 0.000 2.660 20 F HA 0.275 4.802 4.527 -0.001 0.000 0.352 20 F C -1.857 173.959 175.800 0.026 0.000 1.257 20 F CA -2.017 55.962 58.000 -0.035 0.000 1.200 20 F CB 1.675 40.615 39.000 -0.100 0.000 1.473 20 F HN -0.239 nan 8.300 nan 0.000 0.561 21 P HA -0.176 nan 4.420 nan 0.000 0.221 21 P C 1.935 179.313 177.300 0.130 0.000 1.145 21 P CA 1.229 64.405 63.100 0.126 0.000 0.795 21 P CB 0.543 32.284 31.700 0.068 0.000 0.775 22 I N -0.764 119.882 120.570 0.126 0.000 2.850 22 I HA -0.179 3.991 4.170 0.001 0.000 0.266 22 I C 1.922 178.106 176.117 0.112 0.000 1.257 22 I CA 0.558 61.919 61.300 0.101 0.000 1.465 22 I CB -0.205 37.846 38.000 0.084 0.000 1.091 22 I HN -0.121 nan 8.210 nan 0.000 0.467 23 A N 0.480 123.394 122.820 0.158 0.000 2.032 23 A HA -0.224 4.096 4.320 0.001 0.000 0.221 23 A C 1.999 179.647 177.584 0.106 0.000 1.165 23 A CA 1.488 53.623 52.037 0.164 0.000 0.645 23 A CB -0.362 18.792 19.000 0.257 0.000 0.807 23 A HN 0.475 nan 8.150 nan 0.000 0.453 24 K N -0.122 120.329 120.400 0.086 0.000 2.493 24 K HA 0.226 4.547 4.320 0.001 0.000 0.207 24 K C 0.928 177.551 176.600 0.037 0.000 1.033 24 K CA 0.080 56.388 56.287 0.035 0.000 1.161 24 K CB 0.451 32.954 32.500 0.004 0.000 0.873 24 K HN 0.408 nan 8.250 nan 0.000 0.491 25 G N 0.830 109.663 108.800 0.054 0.000 2.570 25 G HA2 -0.026 3.934 3.960 0.001 0.000 0.276 25 G HA3 -0.026 3.934 3.960 0.001 0.000 0.276 25 G C 0.514 175.443 174.900 0.049 0.000 1.346 25 G CA -0.332 44.800 45.100 0.052 0.000 1.034 25 G HN 0.087 nan 8.290 nan 0.000 0.512 26 E N -0.653 119.578 120.200 0.052 0.000 2.478 26 E HA 0.004 4.355 4.350 0.001 0.000 0.194 26 E C 1.239 177.885 176.600 0.076 0.000 1.045 26 E CA 0.271 56.703 56.400 0.054 0.000 0.868 26 E CB 0.319 30.047 29.700 0.047 0.000 0.885 26 E HN 0.646 nan 8.360 nan 0.000 0.505 27 R N 0.319 120.876 120.500 0.095 0.000 2.647 27 R HA 0.267 4.607 4.340 0.001 0.000 0.295 27 R C -0.132 176.269 176.300 0.168 0.000 1.267 27 R CA -0.409 55.776 56.100 0.141 0.000 1.386 27 R CB 0.301 30.686 30.300 0.142 0.000 1.309 27 R HN -0.233 nan 8.270 nan 0.000 0.692 28 Q N 0.885 120.768 119.800 0.138 0.000 2.260 28 Q HA 0.398 4.738 4.340 0.001 0.000 0.242 28 Q C -0.420 175.674 176.000 0.156 0.000 0.932 28 Q CA -0.135 55.749 55.803 0.136 0.000 0.891 28 Q CB 2.083 30.875 28.738 0.089 0.000 1.222 28 Q HN 0.328 nan 8.270 nan 0.000 0.453 29 S N 2.080 117.867 115.700 0.145 0.000 2.600 29 S HA 0.645 5.115 4.470 0.001 0.000 0.300 29 S C -2.314 172.254 174.600 -0.053 0.000 1.087 29 S CA -1.137 57.088 58.200 0.042 0.000 0.965 29 S CB 1.991 65.219 63.200 0.047 0.000 1.089 29 S HN 0.449 nan 8.310 nan 0.000 0.496 30 P HA 0.466 nan 4.420 nan 0.000 0.289 30 P C -0.928 176.184 177.300 -0.313 0.000 1.299 30 P CA -0.413 62.331 63.100 -0.593 0.000 0.766 30 P CB 0.493 31.658 31.700 -0.891 0.000 1.226 31 V N -4.446 115.277 119.914 -0.318 0.000 3.130 31 V HA 0.535 4.655 4.120 0.001 0.000 0.310 31 V C -0.730 175.286 176.094 -0.131 0.000 1.158 31 V CA -1.124 61.044 62.300 -0.219 0.000 1.029 31 V CB 1.444 33.041 31.823 -0.376 0.000 1.057 31 V HN 0.397 nan 8.190 nan 0.000 0.436 32 D N 1.242 121.568 120.400 -0.123 0.000 2.351 32 D HA 0.376 5.017 4.640 0.001 0.000 0.251 32 D C -0.226 175.975 176.300 -0.165 0.000 1.137 32 D CA 0.018 53.955 54.000 -0.105 0.000 0.879 32 D CB 0.701 41.447 40.800 -0.091 0.000 1.181 32 D HN 0.628 nan 8.370 nan 0.000 0.448 33 I N 3.353 123.804 120.570 -0.199 0.000 2.291 33 I HA 0.127 4.297 4.170 0.001 0.000 0.292 33 I C 0.024 175.947 176.117 -0.324 0.000 1.064 33 I CA -0.459 60.626 61.300 -0.359 0.000 1.269 33 I CB 0.842 38.466 38.000 -0.627 0.000 1.418 33 I HN 0.391 nan 8.210 nan 0.000 0.485 34 D N 4.328 124.592 120.400 -0.228 0.000 2.365 34 D HA 0.053 4.693 4.640 0.001 0.000 0.237 34 D C 1.538 177.756 176.300 -0.138 0.000 1.190 34 D CA -0.166 53.755 54.000 -0.131 0.000 0.867 34 D CB 1.017 41.781 40.800 -0.060 0.000 1.050 34 D HN 0.652 nan 8.370 nan 0.000 0.491 35 T N 0.582 115.046 114.554 -0.151 0.000 2.915 35 T HA -0.170 4.181 4.350 0.001 0.000 0.269 35 T C 1.383 176.014 174.700 -0.115 0.000 1.071 35 T CA 1.085 63.116 62.100 -0.115 0.000 1.132 35 T CB -0.329 68.495 68.868 -0.074 0.000 0.878 35 T HN 0.502 nan 8.240 nan 0.000 0.479 36 H N 1.252 120.344 119.070 0.037 0.000 2.502 36 H HA 0.125 4.682 4.556 0.001 0.000 0.283 36 H C 2.445 177.785 175.328 0.021 0.000 1.015 36 H CA 1.481 57.550 56.048 0.034 0.000 1.298 36 H CB 0.156 29.930 29.762 0.021 0.000 1.411 36 H HN 0.623 nan 8.280 nan 0.000 0.556 37 T N -2.413 112.198 114.554 0.094 0.000 3.022 37 T HA 0.376 4.727 4.350 0.001 0.000 0.250 37 T C 1.134 175.858 174.700 0.040 0.000 1.060 37 T CA 0.036 62.170 62.100 0.056 0.000 1.013 37 T CB 0.065 68.951 68.868 0.031 0.000 0.982 37 T HN 0.285 nan 8.240 nan 0.000 0.508 38 A N 2.000 124.841 122.820 0.036 0.000 2.511 38 A HA 0.500 4.821 4.320 0.001 0.000 0.242 38 A C 0.390 178.017 177.584 0.071 0.000 1.069 38 A CA -0.292 51.786 52.037 0.069 0.000 0.763 38 A CB 0.158 19.238 19.000 0.135 0.000 1.001 38 A HN 0.191 nan 8.150 nan 0.000 0.498 39 K N 2.236 122.675 120.400 0.066 0.000 2.211 39 K HA 0.254 4.575 4.320 0.001 0.000 0.275 39 K C -0.933 175.694 176.600 0.045 0.000 1.024 39 K CA -0.742 55.575 56.287 0.049 0.000 0.887 39 K CB 0.261 32.779 32.500 0.031 0.000 1.084 39 K HN 0.564 nan 8.250 nan 0.000 0.463 40 Y N 3.125 123.357 120.300 -0.114 0.000 2.632 40 Y HA 0.108 4.658 4.550 0.000 0.000 0.329 40 Y C -0.348 175.495 175.900 -0.096 0.000 1.174 40 Y CA -0.053 57.948 58.100 -0.166 0.000 1.469 40 Y CB 0.431 38.791 38.460 -0.167 0.000 1.242 40 Y HN 0.545 nan 8.280 nan 0.000 0.540 41 D N 9.030 129.142 120.400 -0.481 0.000 2.461 41 D HA 0.277 4.917 4.640 0.001 0.000 0.240 41 D C -2.114 173.783 176.300 -0.672 0.000 1.094 41 D CA -2.354 51.364 54.000 -0.469 0.000 0.868 41 D CB 1.621 42.309 40.800 -0.187 0.000 1.062 41 D HN 0.377 nan 8.370 nan 0.000 0.530 42 P HA -0.070 nan 4.420 nan 0.000 0.233 42 P C 0.942 178.114 177.300 -0.215 0.000 1.167 42 P CA 0.426 63.215 63.100 -0.518 0.000 0.770 42 P CB 0.203 31.677 31.700 -0.377 0.000 0.837 43 S N -1.194 114.397 115.700 -0.182 0.000 2.603 43 S HA 0.065 4.536 4.470 0.001 0.000 0.220 43 S C 0.825 175.394 174.600 -0.051 0.000 0.967 43 S CA -0.299 57.847 58.200 -0.089 0.000 0.920 43 S CB -1.057 62.102 63.200 -0.069 0.000 0.773 43 S HN 0.031 nan 8.310 nan 0.000 0.529 44 L N 2.075 123.264 121.223 -0.055 0.000 2.380 44 L HA 0.344 4.684 4.340 0.001 0.000 0.273 44 L C 0.294 177.190 176.870 0.044 0.000 1.138 44 L CA -0.465 54.388 54.840 0.023 0.000 0.832 44 L CB 0.651 42.741 42.059 0.053 0.000 1.124 44 L HN 0.079 nan 8.230 nan 0.000 0.454 45 K N 3.598 124.037 120.400 0.065 0.000 2.090 45 K HA 0.357 4.677 4.320 0.001 0.000 0.250 45 K C -2.326 174.333 176.600 0.099 0.000 1.004 45 K CA -1.408 54.912 56.287 0.055 0.000 0.919 45 K CB 0.158 32.674 32.500 0.026 0.000 1.045 45 K HN 0.266 nan 8.250 nan 0.000 0.471 46 P HA -0.019 nan 4.420 nan 0.000 0.268 46 P C -0.882 176.446 177.300 0.046 0.000 1.205 46 P CA -0.399 62.749 63.100 0.080 0.000 0.771 46 P CB 0.406 32.125 31.700 0.032 0.000 0.858 47 L N 2.446 123.700 121.223 0.053 0.000 2.426 47 L HA 0.277 4.617 4.340 0.001 0.000 0.271 47 L C 0.292 177.097 176.870 -0.109 0.000 1.169 47 L CA 0.650 55.435 54.840 -0.092 0.000 0.836 47 L CB 0.449 42.401 42.059 -0.179 0.000 1.112 47 L HN 0.270 nan 8.230 nan 0.000 0.465 48 S N 4.174 119.784 115.700 -0.150 0.000 2.594 48 S HA 0.580 5.050 4.470 0.001 0.000 0.322 48 S C -1.005 173.461 174.600 -0.224 0.000 1.085 48 S CA -0.706 57.403 58.200 -0.151 0.000 1.116 48 S CB 0.525 63.658 63.200 -0.111 0.000 0.979 48 S HN 0.407 nan 8.310 nan 0.000 0.465 49 V N 5.311 125.059 119.914 -0.277 0.000 2.311 49 V HA 0.442 4.563 4.120 0.001 0.000 0.275 49 V C -0.165 175.682 176.094 -0.412 0.000 1.022 49 V CA -0.553 61.468 62.300 -0.465 0.000 0.830 49 V CB 1.166 32.644 31.823 -0.575 0.000 1.012 49 V HN 0.869 nan 8.190 nan 0.000 0.452 50 S N 5.019 120.542 115.700 -0.296 0.000 2.516 50 S HA 0.461 4.931 4.470 0.001 0.000 0.268 50 S C -0.220 174.434 174.600 0.090 0.000 1.251 50 S CA -0.390 57.748 58.200 -0.104 0.000 1.153 50 S CB 0.237 63.408 63.200 -0.048 0.000 1.009 50 S HN 0.646 nan 8.310 nan 0.000 0.479 51 Y N 1.707 121.987 120.300 -0.033 0.000 2.531 51 Y HA 0.104 4.656 4.550 0.003 0.000 0.249 51 Y C 1.734 177.627 175.900 -0.011 0.000 1.168 51 Y CA -1.397 56.686 58.100 -0.029 0.000 1.226 51 Y CB -0.273 38.164 38.460 -0.037 0.000 1.177 51 Y HN 0.542 nan 8.280 nan 0.000 0.527 52 D N -0.385 120.091 120.400 0.127 0.000 2.158 52 D HA -0.199 4.441 4.640 0.001 0.000 0.197 52 D C 0.881 177.221 176.300 0.067 0.000 0.995 52 D CA 1.228 55.271 54.000 0.072 0.000 0.846 52 D CB -0.065 40.758 40.800 0.038 0.000 0.941 52 D HN 0.249 nan 8.370 nan 0.000 0.456 53 Q N 0.233 120.078 119.800 0.075 0.000 2.189 53 Q HA 0.408 4.749 4.340 0.001 0.000 0.221 53 Q C 0.004 176.057 176.000 0.088 0.000 0.848 53 Q CA -0.272 55.571 55.803 0.066 0.000 1.007 53 Q CB 0.875 29.644 28.738 0.052 0.000 1.116 53 Q HN 0.325 nan 8.270 nan 0.000 0.481 54 A N 0.910 123.792 122.820 0.103 0.000 2.511 54 A HA 0.237 4.558 4.320 0.001 0.000 0.242 54 A C 0.137 177.862 177.584 0.235 0.000 1.069 54 A CA 0.522 52.648 52.037 0.149 0.000 0.763 54 A CB 0.278 19.315 19.000 0.061 0.000 1.001 54 A HN 0.079 nan 8.150 nan 0.000 0.498 55 T N 2.647 117.390 114.554 0.314 0.000 2.963 55 T HA 0.413 4.764 4.350 0.001 0.000 0.343 55 T C 0.338 175.116 174.700 0.130 0.000 1.146 55 T CA 0.014 62.228 62.100 0.191 0.000 1.016 55 T CB 0.138 69.080 68.868 0.123 0.000 1.046 55 T HN 0.941 nan 8.240 nan 0.000 0.496 56 S N 3.195 118.836 115.700 -0.098 0.000 2.592 56 S HA 0.472 4.942 4.470 0.001 0.000 0.271 56 S C 0.892 175.340 174.600 -0.253 0.000 1.326 56 S CA -0.739 57.113 58.200 -0.581 0.000 1.024 56 S CB 0.851 63.723 63.200 -0.547 0.000 0.921 56 S HN 0.582 nan 8.310 nan 0.000 0.527 57 L N 0.444 121.518 121.223 -0.249 0.000 2.624 57 L HA 0.489 4.829 4.340 0.001 0.000 0.222 57 L C 1.143 177.983 176.870 -0.050 0.000 1.046 57 L CA 0.019 54.798 54.840 -0.103 0.000 0.872 57 L CB 0.259 42.277 42.059 -0.069 0.000 1.190 57 L HN 0.744 nan 8.230 nan 0.000 0.487 58 R N -0.142 120.324 120.500 -0.056 0.000 2.664 58 R HA 0.504 4.844 4.340 0.001 0.000 0.266 58 R C -2.098 174.149 176.300 -0.088 0.000 1.046 58 R CA -0.546 55.539 56.100 -0.025 0.000 0.885 58 R CB 2.625 32.896 30.300 -0.049 0.000 1.254 58 R HN -0.037 nan 8.270 nan 0.000 0.465 59 I N 3.541 124.029 120.570 -0.137 0.000 2.509 59 I HA 0.501 4.672 4.170 0.001 0.000 0.293 59 I C -1.732 174.288 176.117 -0.162 0.000 1.020 59 I CA -1.134 60.012 61.300 -0.256 0.000 1.088 59 I CB 1.824 39.481 38.000 -0.572 0.000 1.267 59 I HN 0.570 nan 8.210 nan 0.000 0.430 60 L N 7.815 128.973 121.223 -0.107 0.000 2.410 60 L HA 0.506 4.846 4.340 0.001 0.000 0.270 60 L C -1.095 175.762 176.870 -0.021 0.000 0.983 60 L CA -0.311 54.489 54.840 -0.068 0.000 0.822 60 L CB 1.675 43.696 42.059 -0.063 0.000 1.285 60 L HN 0.580 nan 8.230 nan 0.000 0.409 61 N N 2.835 121.520 118.700 -0.025 0.000 2.406 61 N HA 0.111 4.851 4.740 0.001 0.000 0.251 61 N C -0.095 175.395 175.510 -0.033 0.000 1.069 61 N CA -0.120 52.933 53.050 0.005 0.000 0.947 61 N CB 0.641 39.129 38.487 0.001 0.000 1.111 61 N HN 0.772 nan 8.380 nan 0.000 0.497 62 N N 3.007 121.652 118.700 -0.091 0.000 2.268 62 N HA 0.156 4.896 4.740 0.001 0.000 0.204 62 N C 1.069 176.514 175.510 -0.108 0.000 1.124 62 N CA 0.282 53.256 53.050 -0.127 0.000 0.838 62 N CB 0.131 38.494 38.487 -0.207 0.000 0.994 62 N HN 0.632 nan 8.380 nan 0.000 0.489 63 G N 0.296 109.074 108.800 -0.037 0.000 2.217 63 G HA2 -0.363 3.597 3.960 0.001 0.000 0.246 63 G HA3 -0.363 3.597 3.960 0.001 0.000 0.246 63 G C 0.660 175.685 174.900 0.209 0.000 0.990 63 G CA 0.701 45.840 45.100 0.064 0.000 0.627 63 G HN 0.773 nan 8.290 nan 0.000 0.522 64 H N -1.973 117.191 119.070 0.157 0.000 3.436 64 H HA 0.799 5.362 4.556 0.012 0.000 0.244 64 H C 0.955 176.406 175.328 0.206 0.000 1.009 64 H CA 0.928 57.160 56.048 0.306 0.000 1.129 64 H CB 0.025 29.927 29.762 0.233 0.000 1.473 64 H HN 1.243 nan 8.280 nan 0.000 0.510 65 A N 0.560 123.265 122.820 -0.192 0.000 2.765 65 A HA 0.596 4.917 4.320 0.001 0.000 0.305 65 A C -1.795 175.784 177.584 -0.008 0.000 1.229 65 A CA -0.549 51.431 52.037 -0.096 0.000 0.653 65 A CB 0.601 19.488 19.000 -0.189 0.000 1.375 65 A HN 0.379 nan 8.150 nan 0.000 0.540 66 F N -0.183 119.789 119.950 0.037 0.000 2.551 66 F HA 0.806 5.320 4.527 -0.021 0.000 0.316 66 F C -0.854 174.918 175.800 -0.046 0.000 1.089 66 F CA -1.315 56.646 58.000 -0.064 0.000 0.915 66 F CB 1.347 40.274 39.000 -0.122 0.000 1.186 66 F HN 0.258 nan 8.300 nan 0.000 0.456 67 N N 2.119 120.833 118.700 0.022 0.000 2.408 67 N HA 0.431 5.171 4.740 0.001 0.000 0.280 67 N C -1.216 174.213 175.510 -0.134 0.000 1.002 67 N CA -0.612 52.404 53.050 -0.056 0.000 0.907 67 N CB 2.397 40.843 38.487 -0.068 0.000 1.161 67 N HN 0.543 nan 8.380 nan 0.000 0.488 68 V N 2.460 122.156 119.914 -0.363 0.000 2.368 68 V HA 0.190 4.311 4.120 0.001 0.000 0.266 68 V C 0.412 176.277 176.094 -0.381 0.000 1.045 68 V CA -0.472 61.491 62.300 -0.561 0.000 0.899 68 V CB 0.354 31.496 31.823 -1.136 0.000 1.006 68 V HN 0.522 nan 8.190 nan 0.000 0.470 69 E N 4.103 124.130 120.200 -0.288 0.000 2.242 69 E HA 0.614 4.964 4.350 0.001 0.000 0.275 69 E C -1.282 175.129 176.600 -0.316 0.000 1.002 69 E CA -0.395 55.917 56.400 -0.147 0.000 0.841 69 E CB 1.746 31.386 29.700 -0.101 0.000 1.109 69 E HN 0.493 nan 8.360 nan 0.000 0.394 70 F N 0.520 120.466 119.950 -0.007 0.000 2.556 70 F HA 0.173 4.701 4.527 0.001 0.000 0.327 70 F C 0.254 176.080 175.800 0.044 0.000 1.059 70 F CA -1.097 56.918 58.000 0.026 0.000 0.953 70 F CB 1.241 40.251 39.000 0.017 0.000 1.227 70 F HN 0.302 nan 8.300 nan 0.000 0.478 71 D N 1.539 122.065 120.400 0.209 0.000 2.344 71 D HA 0.071 4.712 4.640 0.001 0.000 0.253 71 D C -0.042 176.377 176.300 0.198 0.000 1.255 71 D CA -0.144 53.953 54.000 0.162 0.000 0.894 71 D CB 0.342 41.210 40.800 0.114 0.000 1.067 71 D HN 0.508 nan 8.370 nan 0.000 0.492 72 D N 1.063 121.598 120.400 0.224 0.000 2.525 72 D HA -0.040 4.600 4.640 0.001 0.000 0.229 72 D C 0.697 177.168 176.300 0.285 0.000 1.202 72 D CA -0.226 53.934 54.000 0.267 0.000 0.828 72 D CB -0.353 40.725 40.800 0.462 0.000 1.008 72 D HN 0.176 nan 8.370 nan 0.000 0.493 73 S N -0.815 115.002 115.700 0.195 0.000 2.575 73 S HA 0.054 4.525 4.470 0.001 0.000 0.215 73 S C 0.599 175.277 174.600 0.129 0.000 0.966 73 S CA -0.399 57.904 58.200 0.172 0.000 0.911 73 S CB -0.303 62.970 63.200 0.122 0.000 0.780 73 S HN 0.465 nan 8.310 nan 0.000 0.514 74 Q N -0.583 119.279 119.800 0.103 0.000 2.590 74 Q HA 0.441 4.782 4.340 0.001 0.000 0.295 74 Q C -2.060 173.957 176.000 0.029 0.000 0.973 74 Q CA -1.057 54.784 55.803 0.063 0.000 0.768 74 Q CB 0.271 29.040 28.738 0.050 0.000 1.479 74 Q HN -0.101 nan 8.270 nan 0.000 0.419 75 D N 1.114 121.514 120.400 -0.001 0.000 2.416 75 D HA 0.125 4.766 4.640 0.001 0.000 0.240 75 D C 0.001 176.303 176.300 0.003 0.000 1.250 75 D CA 0.340 54.323 54.000 -0.028 0.000 0.967 75 D CB 0.717 41.491 40.800 -0.043 0.000 1.059 75 D HN 0.398 nan 8.370 nan 0.000 0.512 76 K N 0.607 121.019 120.400 0.019 0.000 2.287 76 K HA 0.263 4.584 4.320 0.001 0.000 0.199 76 K C 0.425 177.058 176.600 0.055 0.000 1.061 76 K CA 0.174 56.487 56.287 0.043 0.000 0.976 76 K CB 0.832 33.373 32.500 0.068 0.000 0.898 76 K HN 0.210 nan 8.250 nan 0.000 0.492 77 A N 1.776 124.625 122.820 0.049 0.000 2.457 77 A HA 0.488 4.808 4.320 0.001 0.000 0.283 77 A C -0.783 176.889 177.584 0.147 0.000 1.166 77 A CA -0.677 51.424 52.037 0.107 0.000 0.740 77 A CB 0.779 19.725 19.000 -0.090 0.000 1.181 77 A HN 0.005 nan 8.150 nan 0.000 0.446 78 V N 0.366 120.383 119.914 0.172 0.000 2.876 78 V HA 0.894 5.014 4.120 0.001 0.000 0.312 78 V C -1.045 175.056 176.094 0.012 0.000 1.085 78 V CA -1.012 61.340 62.300 0.087 0.000 0.945 78 V CB 1.676 33.494 31.823 -0.007 0.000 1.017 78 V HN 0.882 nan 8.190 nan 0.000 0.428 79 L N 4.052 125.223 121.223 -0.086 0.000 2.322 79 L HA 0.883 5.224 4.340 0.001 0.000 0.281 79 L C -0.200 176.564 176.870 -0.177 0.000 1.014 79 L CA 0.136 54.806 54.840 -0.284 0.000 0.815 79 L CB 1.243 42.878 42.059 -0.707 0.000 1.247 79 L HN 1.112 nan 8.230 nan 0.000 0.421 80 K N 3.052 123.345 120.400 -0.177 0.000 2.507 80 K HA 0.906 5.226 4.320 0.001 0.000 0.284 80 K C -0.107 176.412 176.600 -0.134 0.000 1.038 80 K CA -0.534 55.688 56.287 -0.108 0.000 0.903 80 K CB 0.755 33.226 32.500 -0.050 0.000 1.531 80 K HN 0.962 nan 8.250 nan 0.000 0.430 81 G N -0.465 108.283 108.800 -0.087 0.000 2.598 81 G HA2 0.155 4.116 3.960 0.001 0.000 0.244 81 G HA3 0.155 4.116 3.960 0.001 0.000 0.244 81 G C 0.618 175.458 174.900 -0.101 0.000 1.302 81 G CA 0.560 45.615 45.100 -0.074 0.000 0.903 81 G HN 1.902 nan 8.290 nan 0.000 0.575 82 G N -0.891 107.880 108.800 -0.048 0.000 2.574 82 G HA2 -0.037 3.923 3.960 0.001 0.000 0.286 82 G HA3 -0.037 3.923 3.960 0.001 0.000 0.286 82 G C -0.382 174.529 174.900 0.018 0.000 1.212 82 G CA 1.627 46.718 45.100 -0.015 0.000 0.979 82 G HN 1.563 nan 8.290 nan 0.000 0.557 83 P HA 0.216 nan 4.420 nan 0.000 0.249 83 P C 0.784 178.063 177.300 -0.035 0.000 1.229 83 P CA 0.404 63.508 63.100 0.006 0.000 0.788 83 P CB 0.023 31.734 31.700 0.019 0.000 1.072 84 L N 0.569 121.739 121.223 -0.088 0.000 2.371 84 L HA 0.303 4.643 4.340 0.001 0.000 0.272 84 L C 0.326 177.214 176.870 0.030 0.000 1.124 84 L CA -0.360 54.442 54.840 -0.063 0.000 0.816 84 L CB 0.259 42.212 42.059 -0.177 0.000 1.129 84 L HN -0.255 nan 8.230 nan 0.000 0.448 85 D N 2.107 122.565 120.400 0.096 0.000 2.233 85 D HA 0.543 5.183 4.640 0.001 0.000 0.240 85 D C 0.529 176.882 176.300 0.089 0.000 1.074 85 D CA 0.563 54.604 54.000 0.068 0.000 0.838 85 D CB 1.771 42.599 40.800 0.046 0.000 1.124 85 D HN 0.764 nan 8.370 nan 0.000 0.475 86 G N 2.150 110.968 108.800 0.029 0.000 2.632 86 G HA2 -0.086 3.874 3.960 0.001 0.000 0.224 86 G HA3 -0.086 3.874 3.960 0.001 0.000 0.224 86 G C -0.337 174.574 174.900 0.018 0.000 1.341 86 G CA -0.144 44.943 45.100 -0.023 0.000 0.880 86 G HN 0.791 nan 8.290 nan 0.000 0.566 87 T N -2.601 111.899 114.554 -0.089 0.000 2.876 87 T HA 0.682 5.032 4.350 0.001 0.000 0.289 87 T C -1.213 173.380 174.700 -0.180 0.000 1.014 87 T CA -0.658 61.414 62.100 -0.046 0.000 0.986 87 T CB 2.163 70.979 68.868 -0.087 0.000 1.021 87 T HN 1.004 nan 8.240 nan 0.000 0.458 88 Y N 0.617 120.808 120.300 -0.181 0.000 2.350 88 Y HA 0.609 5.158 4.550 -0.001 0.000 0.338 88 Y C 0.508 176.290 175.900 -0.197 0.000 0.961 88 Y CA -1.215 56.772 58.100 -0.190 0.000 1.100 88 Y CB 1.887 40.268 38.460 -0.131 0.000 1.179 88 Y HN 0.646 nan 8.280 nan 0.000 0.454 89 R N 2.876 123.190 120.500 -0.311 0.000 2.312 89 R HA 0.485 4.825 4.340 0.001 0.000 0.311 89 R C -1.011 175.185 176.300 -0.174 0.000 1.004 89 R CA -1.043 54.852 56.100 -0.343 0.000 0.902 89 R CB 0.810 30.640 30.300 -0.784 0.000 1.073 89 R HN 0.722 nan 8.270 nan 0.000 0.457 90 L N 5.608 126.807 121.223 -0.039 0.000 2.462 90 L HA 0.088 4.428 4.340 0.001 0.000 0.272 90 L C 0.478 177.295 176.870 -0.088 0.000 1.166 90 L CA 0.861 55.552 54.840 -0.248 0.000 0.880 90 L CB 0.668 42.441 42.059 -0.477 0.000 1.142 90 L HN 0.858 nan 8.230 nan 0.000 0.473 91 I N 2.534 123.118 120.570 0.023 0.000 3.445 91 I HA 0.168 4.338 4.170 0.001 0.000 0.288 91 I C -0.265 175.962 176.117 0.184 0.000 1.198 91 I CA 0.061 61.479 61.300 0.197 0.000 1.417 91 I CB 0.277 38.464 38.000 0.310 0.000 1.205 91 I HN 0.897 nan 8.210 nan 0.000 0.448 92 Q N 0.353 120.224 119.800 0.119 0.000 2.702 92 Q HA 0.375 4.715 4.340 0.001 0.000 0.289 92 Q C -1.244 174.857 176.000 0.170 0.000 0.923 92 Q CA -0.836 55.074 55.803 0.178 0.000 0.787 92 Q CB 1.281 30.063 28.738 0.074 0.000 1.476 92 Q HN 0.161 nan 8.270 nan 0.000 0.402 93 F N -1.135 118.909 119.950 0.157 0.000 2.611 93 F HA 0.938 5.469 4.527 0.008 0.000 0.324 93 F C -0.581 175.199 175.800 -0.034 0.000 1.061 93 F CA -0.609 57.378 58.000 -0.021 0.000 0.954 93 F CB 1.880 40.819 39.000 -0.100 0.000 1.301 93 F HN 0.884 nan 8.300 nan 0.000 0.482 94 H N -1.009 118.099 119.070 0.063 0.000 2.918 94 H HA 0.597 5.157 4.556 0.006 0.000 0.303 94 H C -2.297 172.824 175.328 -0.346 0.000 1.380 94 H CA -1.170 54.770 56.048 -0.180 0.000 1.134 94 H CB 1.531 31.196 29.762 -0.161 0.000 1.842 94 H HN 0.659 nan 8.280 nan 0.000 0.533 95 F N -0.166 119.706 119.950 -0.129 0.000 2.611 95 F HA 0.496 5.019 4.527 -0.006 0.000 0.324 95 F C 0.197 176.012 175.800 0.025 0.000 1.061 95 F CA -0.686 57.334 58.000 0.033 0.000 0.954 95 F CB 1.875 40.961 39.000 0.145 0.000 1.301 95 F HN 0.405 nan 8.300 nan 0.000 0.482 96 H N -0.085 119.297 119.070 0.520 0.000 2.572 96 H HA 0.431 4.991 4.556 0.007 0.000 0.359 96 H C -1.441 174.221 175.328 0.557 0.000 1.134 96 H CA -0.913 55.345 56.048 0.351 0.000 1.187 96 H CB 2.302 32.238 29.762 0.291 0.000 1.597 96 H HN 0.824 nan 8.280 nan 0.000 0.524 97 W N 0.947 122.487 121.300 0.400 0.000 2.988 97 W HA 0.646 5.296 4.660 -0.016 0.000 0.355 97 W C -0.937 175.791 176.519 0.348 0.000 1.233 97 W CA -1.325 56.220 57.345 0.333 0.000 1.176 97 W CB 0.487 30.164 29.460 0.362 0.000 1.477 97 W HN 0.716 nan 8.180 nan 0.000 0.582 98 G N -0.194 108.899 108.800 0.489 0.000 2.601 98 G HA2 0.428 4.388 3.960 0.001 0.000 0.317 98 G HA3 0.428 4.388 3.960 0.001 0.000 0.317 98 G C 0.304 175.433 174.900 0.382 0.000 1.246 98 G CA -0.407 44.926 45.100 0.389 0.000 1.012 98 G HN 0.947 nan 8.290 nan 0.000 0.494 99 S N -1.401 114.480 115.700 0.301 0.000 2.470 99 S HA 0.248 4.718 4.470 0.001 0.000 0.225 99 S C 0.674 175.380 174.600 0.177 0.000 1.006 99 S CA 0.203 58.541 58.200 0.230 0.000 0.934 99 S CB -0.359 62.958 63.200 0.194 0.000 0.778 99 S HN 0.343 nan 8.310 nan 0.000 0.517 100 L N 0.374 121.694 121.223 0.162 0.000 2.415 100 L HA 0.506 4.847 4.340 0.001 0.000 0.256 100 L C -0.209 176.713 176.870 0.088 0.000 1.010 100 L CA -0.932 53.972 54.840 0.106 0.000 0.826 100 L CB 1.447 43.558 42.059 0.086 0.000 1.405 100 L HN -0.218 nan 8.230 nan 0.000 0.410 101 D N 1.136 121.568 120.400 0.053 0.000 2.264 101 D HA -0.064 4.576 4.640 0.001 0.000 0.208 101 D C 1.768 178.074 176.300 0.009 0.000 0.966 101 D CA 1.239 55.261 54.000 0.036 0.000 0.864 101 D CB 0.121 40.931 40.800 0.017 0.000 0.933 101 D HN 0.830 nan 8.370 nan 0.000 0.499 102 G N 0.058 108.857 108.800 -0.003 0.000 2.848 102 G HA2 -0.060 3.900 3.960 0.001 0.000 0.208 102 G HA3 -0.060 3.900 3.960 0.001 0.000 0.208 102 G C 0.512 175.363 174.900 -0.083 0.000 1.152 102 G CA 0.111 45.186 45.100 -0.043 0.000 0.789 102 G HN 0.364 nan 8.290 nan 0.000 0.531 103 Q N -3.455 116.298 119.800 -0.080 0.000 2.590 103 Q HA 0.601 4.941 4.340 0.001 0.000 0.295 103 Q C 0.102 175.954 176.000 -0.247 0.000 0.973 103 Q CA -0.505 55.153 55.803 -0.243 0.000 0.768 103 Q CB 1.503 30.134 28.738 -0.179 0.000 1.479 103 Q HN 0.374 nan 8.270 nan 0.000 0.419 104 G N 0.512 108.901 108.800 -0.685 0.000 3.211 104 G HA2 -0.169 3.792 3.960 0.001 0.000 0.202 104 G HA3 -0.169 3.792 3.960 0.001 0.000 0.202 104 G C 0.075 174.827 174.900 -0.247 0.000 1.035 104 G CA 0.079 44.941 45.100 -0.395 0.000 0.846 104 G HN 1.127 nan 8.290 nan 0.000 0.464 105 S N 0.520 116.122 115.700 -0.163 0.000 2.593 105 S HA 0.588 5.059 4.470 0.001 0.000 0.269 105 S C 0.852 175.462 174.600 0.016 0.000 1.334 105 S CA 0.641 58.909 58.200 0.113 0.000 1.015 105 S CB 2.066 65.485 63.200 0.366 0.000 0.912 105 S HN 0.380 nan 8.310 nan 0.000 0.541 106 E N 0.873 121.175 120.200 0.170 0.000 2.057 106 E HA 0.029 4.379 4.350 0.001 0.000 0.191 106 E C -0.080 176.506 176.600 -0.024 0.000 0.959 106 E CA 0.429 56.879 56.400 0.083 0.000 0.828 106 E CB -0.293 29.398 29.700 -0.016 0.000 0.800 106 E HN 0.788 nan 8.360 nan 0.000 0.460 107 H N 0.814 119.994 119.070 0.183 0.000 2.852 107 H HA 0.073 4.629 4.556 0.000 0.000 0.362 107 H C 0.176 175.657 175.328 0.254 0.000 1.122 107 H CA 0.648 56.818 56.048 0.203 0.000 1.419 107 H CB 0.674 30.601 29.762 0.275 0.000 1.401 107 H HN 0.080 nan 8.280 nan 0.000 0.609 108 T N -1.204 113.469 114.554 0.199 0.000 2.916 108 T HA 0.632 4.982 4.350 0.001 0.000 0.292 108 T C -0.844 173.839 174.700 -0.028 0.000 1.064 108 T CA -1.038 61.080 62.100 0.029 0.000 1.011 108 T CB 1.293 70.133 68.868 -0.048 0.000 1.152 108 T HN 0.281 nan 8.240 nan 0.000 0.510 109 V N 2.299 122.140 119.914 -0.122 0.000 2.380 109 V HA 0.345 4.465 4.120 0.001 0.000 0.286 109 V C -0.612 175.402 176.094 -0.134 0.000 1.015 109 V CA -0.731 61.473 62.300 -0.160 0.000 0.834 109 V CB 0.781 32.546 31.823 -0.097 0.000 1.009 109 V HN 1.111 nan 8.190 nan 0.000 0.428 110 D N 4.852 125.176 120.400 -0.127 0.000 2.701 110 D HA -0.187 4.453 4.640 0.001 0.000 0.235 110 D C 1.080 177.334 176.300 -0.076 0.000 1.155 110 D CA 0.979 54.935 54.000 -0.074 0.000 0.649 110 D CB -0.448 40.334 40.800 -0.029 0.000 1.050 110 D HN 0.825 nan 8.370 nan 0.000 0.425 111 K N -2.782 117.565 120.400 -0.089 0.000 3.547 111 K HA -0.265 4.056 4.320 0.001 0.000 0.309 111 K C 0.591 177.118 176.600 -0.122 0.000 1.324 111 K CA 1.313 57.548 56.287 -0.086 0.000 0.988 111 K CB -1.363 31.099 32.500 -0.062 0.000 1.261 111 K HN 0.595 nan 8.250 nan 0.000 0.444 112 K N 2.558 122.858 120.400 -0.166 0.000 2.416 112 K HA 0.087 4.408 4.320 0.001 0.000 0.283 112 K C -0.429 175.988 176.600 -0.306 0.000 1.037 112 K CA 0.253 56.382 56.287 -0.264 0.000 0.995 112 K CB 0.453 32.737 32.500 -0.360 0.000 0.938 112 K HN -0.007 nan 8.250 nan 0.000 0.475 113 K N 3.742 123.961 120.400 -0.301 0.000 2.183 113 K HA 0.168 4.489 4.320 0.001 0.000 0.274 113 K C -0.835 175.563 176.600 -0.336 0.000 1.009 113 K CA -0.550 55.571 56.287 -0.278 0.000 0.888 113 K CB 0.822 33.151 32.500 -0.285 0.000 1.078 113 K HN 0.388 nan 8.250 nan 0.000 0.459 114 Y N 0.099 120.287 120.300 -0.187 0.000 2.334 114 Y HA 0.156 4.706 4.550 -0.000 0.000 0.325 114 Y C 1.481 177.361 175.900 -0.033 0.000 1.308 114 Y CA -0.206 57.841 58.100 -0.090 0.000 1.389 114 Y CB 0.969 39.413 38.460 -0.027 0.000 1.328 114 Y HN 0.728 nan 8.280 nan 0.000 0.532 115 A N 0.896 123.836 122.820 0.200 0.000 2.015 115 A HA 0.357 4.678 4.320 0.001 0.000 0.219 115 A C 0.795 178.516 177.584 0.228 0.000 1.163 115 A CA 1.565 53.690 52.037 0.146 0.000 0.646 115 A CB -0.531 18.539 19.000 0.117 0.000 0.806 115 A HN 0.756 nan 8.150 nan 0.000 0.448 116 A N -1.738 121.268 122.820 0.309 0.000 2.564 116 A HA 0.665 4.985 4.320 0.001 0.000 0.291 116 A C -1.053 176.790 177.584 0.432 0.000 1.102 116 A CA -0.238 52.050 52.037 0.418 0.000 0.660 116 A CB 0.722 20.012 19.000 0.482 0.000 1.283 116 A HN 0.214 nan 8.150 nan 0.000 0.430 117 E N 0.013 120.482 120.200 0.447 0.000 2.291 117 E HA 0.494 4.845 4.350 0.001 0.000 0.276 117 E C -2.018 174.673 176.600 0.153 0.000 0.896 117 E CA -0.645 55.924 56.400 0.283 0.000 0.774 117 E CB 1.746 31.586 29.700 0.234 0.000 1.227 117 E HN 0.773 nan 8.360 nan 0.000 0.413 118 L N 4.658 125.899 121.223 0.030 0.000 2.292 118 L HA 0.416 4.757 4.340 0.001 0.000 0.284 118 L C -1.437 175.332 176.870 -0.168 0.000 1.065 118 L CA -0.012 54.650 54.840 -0.296 0.000 0.806 118 L CB 0.859 42.747 42.059 -0.285 0.000 1.175 118 L HN 0.621 nan 8.230 nan 0.000 0.431 119 H N 5.488 124.385 119.070 -0.287 0.000 2.587 119 H HA 0.460 5.015 4.556 -0.001 0.000 0.325 119 H C -1.032 174.167 175.328 -0.216 0.000 1.012 119 H CA -0.871 55.072 56.048 -0.175 0.000 1.213 119 H CB 1.359 31.029 29.762 -0.154 0.000 1.431 119 H HN 0.500 nan 8.280 nan 0.000 0.492 120 L N 4.627 125.883 121.223 0.054 0.000 2.255 120 L HA 0.254 4.595 4.340 0.001 0.000 0.289 120 L C -0.409 176.420 176.870 -0.068 0.000 1.046 120 L CA -0.627 54.217 54.840 0.007 0.000 0.816 120 L CB 1.045 43.148 42.059 0.075 0.000 1.197 120 L HN 0.360 nan 8.230 nan 0.000 0.427 121 V N 2.968 122.811 119.914 -0.119 0.000 2.407 121 V HA 0.374 4.494 4.120 0.001 0.000 0.278 121 V C -0.494 175.511 176.094 -0.148 0.000 1.037 121 V CA -0.603 61.694 62.300 -0.005 0.000 0.900 121 V CB 0.904 32.836 31.823 0.182 0.000 0.983 121 V HN 0.644 nan 8.190 nan 0.000 0.459 122 H N 3.389 122.553 119.070 0.156 0.000 2.768 122 H HA 0.621 5.179 4.556 0.003 0.000 0.371 122 H C -0.791 174.753 175.328 0.360 0.000 1.151 122 H CA -0.684 55.471 56.048 0.178 0.000 1.165 122 H CB 1.545 31.357 29.762 0.084 0.000 1.722 122 H HN 0.781 nan 8.280 nan 0.000 0.543 123 W N 1.295 122.825 121.300 0.383 0.000 2.689 123 W HA 0.451 5.111 4.660 -0.000 0.000 0.340 123 W C -0.701 175.854 176.519 0.059 0.000 1.060 123 W CA -0.895 56.613 57.345 0.271 0.000 1.218 123 W CB 0.965 30.576 29.460 0.252 0.000 1.410 123 W HN 0.449 nan 8.180 nan 0.000 0.528 124 N N 2.875 121.606 118.700 0.052 0.000 2.452 124 N HA 0.026 4.766 4.740 0.001 0.000 0.266 124 N C 0.519 175.936 175.510 -0.155 0.000 1.175 124 N CA 0.450 53.151 53.050 -0.581 0.000 0.945 124 N CB 0.997 39.150 38.487 -0.556 0.000 1.063 124 N HN 0.532 nan 8.380 nan 0.000 0.472 128 Y N 1.668 122.013 120.300 0.074 0.000 2.457 128 Y HA 0.365 4.915 4.550 0.000 0.000 0.263 128 Y C 1.783 177.719 175.900 0.060 0.000 1.164 128 Y CA 0.533 58.663 58.100 0.049 0.000 1.274 128 Y CB 1.082 39.549 38.460 0.012 0.000 1.097 128 Y HN 0.469 nan 8.280 nan 0.000 0.523 129 G N 0.531 109.496 108.800 0.275 0.000 2.550 129 G HA2 -0.328 3.633 3.960 0.001 0.000 0.233 129 G HA3 -0.328 3.633 3.960 0.001 0.000 0.233 129 G C -0.018 174.866 174.900 -0.027 0.000 1.170 129 G CA 0.690 45.904 45.100 0.191 0.000 0.693 129 G HN 0.479 nan 8.290 nan 0.000 0.512 130 D N -1.905 118.282 120.400 -0.356 0.000 2.665 130 D HA 0.504 5.145 4.640 0.001 0.000 0.287 130 D C 0.573 176.337 176.300 -0.894 0.000 1.266 130 D CA -0.197 53.195 54.000 -1.013 0.000 0.830 130 D CB -0.158 40.349 40.800 -0.488 0.000 1.356 130 D HN 0.335 nan 8.370 nan 0.000 0.437 131 F N 0.949 120.180 119.950 -1.198 0.000 2.095 131 F HA 0.071 4.602 4.527 0.006 0.000 0.298 131 F C 2.208 177.824 175.800 -0.306 0.000 1.104 131 F CA 2.644 60.219 58.000 -0.708 0.000 1.232 131 F CB -0.434 38.245 39.000 -0.536 0.000 0.987 131 F HN 0.507 nan 8.300 nan 0.000 0.475 132 G N 0.456 109.181 108.800 -0.124 0.000 2.442 132 G HA2 -0.251 3.710 3.960 0.001 0.000 0.219 132 G HA3 -0.251 3.710 3.960 0.001 0.000 0.219 132 G C 1.771 176.549 174.900 -0.203 0.000 1.141 132 G CA 0.784 45.811 45.100 -0.122 0.000 0.763 132 G HN 0.212 nan 8.290 nan 0.000 0.554 133 K N 0.683 120.965 120.400 -0.197 0.000 2.103 133 K HA 0.156 4.476 4.320 0.001 0.000 0.204 133 K C 2.914 179.357 176.600 -0.262 0.000 1.052 133 K CA 0.977 57.157 56.287 -0.177 0.000 0.945 133 K CB -0.557 31.889 32.500 -0.089 0.000 0.722 133 K HN 0.254 nan 8.250 nan 0.000 0.443 134 A N 1.511 124.185 122.820 -0.244 0.000 1.933 134 A HA -0.129 4.191 4.320 0.001 0.000 0.218 134 A C 2.222 179.607 177.584 -0.332 0.000 1.175 134 A CA 1.902 53.815 52.037 -0.206 0.000 0.628 134 A CB -0.745 18.272 19.000 0.028 0.000 0.814 134 A HN 0.169 nan 8.150 nan 0.000 0.444 135 V N -2.625 117.021 119.914 -0.446 0.000 3.305 135 V HA -0.123 3.998 4.120 0.001 0.000 0.269 135 V C 1.515 177.458 176.094 -0.251 0.000 1.157 135 V CA 1.708 63.778 62.300 -0.383 0.000 1.157 135 V CB -1.029 30.514 31.823 -0.467 0.000 0.772 135 V HN 0.623 nan 8.190 nan 0.000 0.498 136 Q N 0.146 119.788 119.800 -0.264 0.000 2.403 136 Q HA 0.194 4.535 4.340 0.001 0.000 0.203 136 Q C 0.061 175.918 176.000 -0.238 0.000 0.932 136 Q CA 0.203 55.879 55.803 -0.211 0.000 0.945 136 Q CB 0.235 28.860 28.738 -0.189 0.000 1.045 136 Q HN 0.649 nan 8.270 nan 0.000 0.511 137 Q N 0.002 119.618 119.800 -0.307 0.000 2.345 137 Q HA 0.221 4.561 4.340 0.001 0.000 0.268 137 Q C -2.000 173.918 176.000 -0.137 0.000 1.054 137 Q CA -2.202 53.412 55.803 -0.316 0.000 0.835 137 Q CB 1.445 29.740 28.738 -0.739 0.000 1.339 137 Q HN -0.109 nan 8.270 nan 0.000 0.447 138 P HA -0.106 nan 4.420 nan 0.000 0.223 138 P C 0.153 177.483 177.300 0.049 0.000 1.151 138 P CA 1.199 64.302 63.100 0.005 0.000 0.787 138 P CB 0.340 32.053 31.700 0.022 0.000 0.788 139 D N -1.554 118.909 120.400 0.104 0.000 2.670 139 D HA 0.156 4.797 4.640 0.001 0.000 0.255 139 D C 1.498 177.985 176.300 0.312 0.000 1.286 139 D CA -0.525 53.596 54.000 0.201 0.000 0.830 139 D CB -0.874 40.059 40.800 0.222 0.000 1.065 139 D HN 0.005 nan 8.370 nan 0.000 0.486 140 G N 0.161 109.072 108.800 0.185 0.000 2.430 140 G HA2 0.135 4.095 3.960 0.001 0.000 0.216 140 G HA3 0.135 4.095 3.960 0.001 0.000 0.216 140 G C 0.625 175.704 174.900 0.298 0.000 1.146 140 G CA 0.249 45.476 45.100 0.211 0.000 0.793 140 G HN 0.289 nan 8.290 nan 0.000 0.537 141 L N -0.202 121.166 121.223 0.242 0.000 2.323 141 L HA 0.753 5.093 4.340 0.001 0.000 0.265 141 L C -0.604 176.318 176.870 0.086 0.000 1.012 141 L CA -1.157 53.831 54.840 0.247 0.000 0.820 141 L CB 2.428 44.532 42.059 0.075 0.000 1.334 141 L HN 0.043 nan 8.230 nan 0.000 0.427 142 A N 1.789 124.586 122.820 -0.039 0.000 2.353 142 A HA 0.746 5.066 4.320 0.001 0.000 0.299 142 A C -1.097 176.345 177.584 -0.236 0.000 1.089 142 A CA -0.448 51.352 52.037 -0.395 0.000 0.736 142 A CB 1.584 20.067 19.000 -0.862 0.000 1.195 142 A HN 0.341 nan 8.150 nan 0.000 0.447 143 V N 3.303 122.920 119.914 -0.495 0.000 2.384 143 V HA 0.372 4.492 4.120 0.001 0.000 0.287 143 V C -0.501 175.415 176.094 -0.297 0.000 1.020 143 V CA -0.523 61.491 62.300 -0.477 0.000 0.850 143 V CB 1.349 32.511 31.823 -1.101 0.000 0.987 143 V HN 0.808 nan 8.190 nan 0.000 0.436 144 L N 5.288 126.488 121.223 -0.037 0.000 2.261 144 L HA 0.765 5.105 4.340 0.001 0.000 0.289 144 L C 0.596 177.538 176.870 0.120 0.000 1.059 144 L CA 0.440 55.289 54.840 0.015 0.000 0.816 144 L CB 0.642 42.730 42.059 0.048 0.000 1.191 144 L HN 0.712 nan 8.230 nan 0.000 0.431 145 G N 6.387 115.288 108.800 0.169 0.000 2.372 145 G HA2 0.643 4.603 3.960 0.001 0.000 0.323 145 G HA3 0.643 4.603 3.960 0.001 0.000 0.323 145 G C -0.933 173.933 174.900 -0.057 0.000 1.152 145 G CA -0.448 44.785 45.100 0.221 0.000 0.906 145 G HN 0.591 nan 8.290 nan 0.000 0.460 146 I N 1.697 122.208 120.570 -0.099 0.000 2.478 146 I HA 0.295 4.465 4.170 0.001 0.000 0.287 146 I C -0.811 175.208 176.117 -0.164 0.000 1.042 146 I CA -0.669 60.539 61.300 -0.154 0.000 1.067 146 I CB 2.044 40.022 38.000 -0.036 0.000 1.233 146 I HN 0.246 nan 8.210 nan 0.000 0.431 147 F N 5.910 125.824 119.950 -0.059 0.000 2.418 147 F HA 0.354 4.881 4.527 0.000 0.000 0.341 147 F C -0.008 175.727 175.800 -0.108 0.000 1.120 147 F CA -0.319 57.552 58.000 -0.215 0.000 1.232 147 F CB 0.499 38.983 39.000 -0.860 0.000 1.175 147 F HN 0.153 nan 8.300 nan 0.000 0.569 148 L N 3.345 124.707 121.223 0.232 0.000 2.333 148 L HA 0.435 4.775 4.340 0.001 0.000 0.280 148 L C -0.259 176.763 176.870 0.252 0.000 1.004 148 L CA -0.764 54.202 54.840 0.210 0.000 0.820 148 L CB 1.653 43.850 42.059 0.230 0.000 1.247 148 L HN 0.587 nan 8.230 nan 0.000 0.416 149 K N 1.944 122.473 120.400 0.215 0.000 2.281 149 K HA 0.807 5.128 4.320 0.001 0.000 0.242 149 K C -1.154 175.504 176.600 0.097 0.000 0.971 149 K CA -0.900 55.513 56.287 0.210 0.000 0.834 149 K CB 2.034 34.679 32.500 0.243 0.000 1.181 149 K HN 0.174 nan 8.250 nan 0.000 0.435 150 V N 1.685 121.636 119.914 0.061 0.000 2.432 150 V HA 0.493 4.613 4.120 0.001 0.000 0.275 150 V C 0.511 176.615 176.094 0.016 0.000 1.043 150 V CA 0.572 62.881 62.300 0.015 0.000 0.925 150 V CB 0.396 32.218 31.823 -0.002 0.000 0.985 150 V HN 1.117 nan 8.190 nan 0.000 0.466 151 G N 3.502 112.305 108.800 0.006 0.000 3.074 151 G HA2 0.201 4.161 3.960 0.001 0.000 0.127 151 G HA3 0.201 4.161 3.960 0.001 0.000 0.127 151 G C -0.221 174.678 174.900 -0.000 0.000 1.216 151 G CA -0.124 44.980 45.100 0.007 0.000 1.390 151 G HN 0.538 nan 8.290 nan 0.000 0.676 152 S N 0.946 116.650 115.700 0.006 0.000 2.579 152 S HA 0.560 5.031 4.470 0.001 0.000 0.275 152 S C 0.741 175.341 174.600 -0.001 0.000 1.345 152 S CA 0.208 58.410 58.200 0.003 0.000 1.031 152 S CB 1.195 64.400 63.200 0.009 0.000 0.892 152 S HN 1.202 nan 8.310 nan 0.000 0.529 153 A N 1.863 124.680 122.820 -0.005 0.000 2.483 153 A HA 0.334 4.655 4.320 0.001 0.000 0.238 153 A C 0.244 177.836 177.584 0.012 0.000 1.070 153 A CA -0.098 51.935 52.037 -0.006 0.000 0.770 153 A CB -0.003 18.993 19.000 -0.006 0.000 1.008 153 A HN 0.588 nan 8.150 nan 0.000 0.497 154 K N 2.678 123.090 120.400 0.020 0.000 2.266 154 K HA 0.423 4.744 4.320 0.001 0.000 0.274 154 K C -2.245 174.395 176.600 0.066 0.000 1.090 154 K CA -2.121 54.196 56.287 0.050 0.000 0.925 154 K CB 0.934 33.477 32.500 0.073 0.000 1.225 154 K HN 0.295 nan 8.250 nan 0.000 0.458 155 P HA -0.110 nan 4.420 nan 0.000 0.216 155 P C 0.847 178.211 177.300 0.107 0.000 1.150 155 P CA 1.093 64.233 63.100 0.066 0.000 0.837 155 P CB 0.292 32.019 31.700 0.046 0.000 0.786 156 G N -0.915 107.957 108.800 0.120 0.000 2.679 156 G HA2 -0.164 3.796 3.960 0.001 0.000 0.212 156 G HA3 -0.164 3.796 3.960 0.001 0.000 0.212 156 G C 1.265 176.373 174.900 0.347 0.000 1.137 156 G CA 0.128 45.329 45.100 0.168 0.000 0.787 156 G HN 0.223 nan 8.290 nan 0.000 0.534 157 L N -0.331 121.065 121.223 0.288 0.000 2.416 157 L HA 0.286 4.627 4.340 0.001 0.000 0.216 157 L C 2.506 179.530 176.870 0.256 0.000 1.098 157 L CA 1.006 56.039 54.840 0.322 0.000 0.840 157 L CB 0.035 42.220 42.059 0.209 0.000 0.981 157 L HN 0.177 nan 8.230 nan 0.000 0.462 158 Q N 0.218 120.134 119.800 0.194 0.000 2.135 158 Q HA -0.218 4.123 4.340 0.001 0.000 0.204 158 Q C 2.084 178.187 176.000 0.172 0.000 0.981 158 Q CA 1.787 57.670 55.803 0.133 0.000 0.856 158 Q CB -0.085 28.707 28.738 0.091 0.000 0.902 158 Q HN 0.429 nan 8.270 nan 0.000 0.425 159 K N -0.948 119.618 120.400 0.278 0.000 2.097 159 K HA -0.099 4.222 4.320 0.001 0.000 0.206 159 K C 1.938 178.739 176.600 0.336 0.000 1.049 159 K CA 1.337 57.815 56.287 0.318 0.000 0.933 159 K CB -0.050 32.691 32.500 0.402 0.000 0.717 159 K HN 0.097 nan 8.250 nan 0.000 0.442 160 V N 1.302 121.367 119.914 0.252 0.000 2.270 160 V HA -0.228 3.892 4.120 0.001 0.000 0.245 160 V C 2.408 178.418 176.094 -0.140 0.000 1.043 160 V CA 1.942 64.210 62.300 -0.053 0.000 1.014 160 V CB -0.586 31.240 31.823 0.004 0.000 0.645 160 V HN 0.248 nan 8.190 nan 0.000 0.447 161 V N -1.478 118.427 119.914 -0.016 0.000 2.490 161 V HA -0.211 3.909 4.120 0.001 0.000 0.250 161 V C 1.989 178.033 176.094 -0.082 0.000 1.061 161 V CA 2.343 64.608 62.300 -0.057 0.000 1.064 161 V CB -0.882 30.930 31.823 -0.018 0.000 0.670 161 V HN 0.469 nan 8.190 nan 0.000 0.461 162 D N 0.034 120.419 120.400 -0.025 0.000 2.312 162 D HA -0.028 4.612 4.640 0.001 0.000 0.211 162 D C 1.974 178.247 176.300 -0.045 0.000 0.964 162 D CA 1.351 55.339 54.000 -0.020 0.000 0.877 162 D CB 0.609 41.425 40.800 0.026 0.000 0.924 162 D HN 0.478 nan 8.370 nan 0.000 0.515 163 V N 0.444 120.305 119.914 -0.087 0.000 3.506 163 V HA 0.010 4.130 4.120 0.001 0.000 0.263 163 V C 2.067 178.023 176.094 -0.229 0.000 1.203 163 V CA 0.325 62.551 62.300 -0.125 0.000 1.133 163 V CB -0.048 31.703 31.823 -0.120 0.000 0.802 163 V HN 0.118 nan 8.190 nan 0.000 0.459 164 L N 0.572 121.623 121.223 -0.287 0.000 2.131 164 L HA -0.146 4.194 4.340 0.001 0.000 0.210 164 L C 2.376 179.126 176.870 -0.199 0.000 1.092 164 L CA 1.888 56.527 54.840 -0.335 0.000 0.759 164 L CB -0.889 40.942 42.059 -0.380 0.000 0.903 164 L HN 0.477 nan 8.230 nan 0.000 0.435 165 D N -0.089 120.230 120.400 -0.134 0.000 2.190 165 D HA -0.218 4.423 4.640 0.001 0.000 0.200 165 D C 2.021 178.272 176.300 -0.083 0.000 0.992 165 D CA 1.739 55.685 54.000 -0.089 0.000 0.854 165 D CB -0.272 40.490 40.800 -0.063 0.000 0.936 165 D HN 0.472 nan 8.370 nan 0.000 0.462 166 S N 0.432 116.075 115.700 -0.095 0.000 2.558 166 S HA 0.047 4.517 4.470 0.001 0.000 0.217 166 S C 1.584 176.131 174.600 -0.088 0.000 0.975 166 S CA -0.356 57.798 58.200 -0.077 0.000 0.912 166 S CB -0.636 62.525 63.200 -0.066 0.000 0.776 166 S HN 0.515 nan 8.310 nan 0.000 0.526 167 I N -2.103 118.394 120.570 -0.120 0.000 3.176 167 I HA 0.518 4.688 4.170 0.001 0.000 0.339 167 I C 0.977 177.040 176.117 -0.090 0.000 1.505 167 I CA -0.756 60.477 61.300 -0.112 0.000 0.969 167 I CB 0.492 38.399 38.000 -0.156 0.000 1.636 167 I HN -0.044 nan 8.210 nan 0.000 0.523 168 K N 1.695 122.055 120.400 -0.068 0.000 2.097 168 K HA -0.039 4.282 4.320 0.001 0.000 0.206 168 K C 0.693 177.280 176.600 -0.021 0.000 1.049 168 K CA 1.826 58.085 56.287 -0.048 0.000 0.933 168 K CB 0.106 32.584 32.500 -0.036 0.000 0.717 168 K HN 0.696 nan 8.250 nan 0.000 0.442 169 T N -1.632 112.913 114.554 -0.015 0.000 2.932 169 T HA 0.246 4.597 4.350 0.001 0.000 0.289 169 T C -0.733 173.970 174.700 0.006 0.000 1.039 169 T CA -1.116 60.987 62.100 0.005 0.000 1.024 169 T CB 1.831 70.702 68.868 0.004 0.000 1.090 169 T HN 0.092 nan 8.240 nan 0.000 0.496 170 K N 0.371 120.784 120.400 0.022 0.000 2.504 170 K HA 0.286 4.606 4.320 0.001 0.000 0.278 170 K C 1.434 178.034 176.600 -0.001 0.000 1.025 170 K CA 1.443 57.741 56.287 0.018 0.000 1.093 170 K CB -0.750 31.767 32.500 0.028 0.000 0.873 170 K HN 1.151 nan 8.250 nan 0.000 0.483 171 G N 3.085 111.879 108.800 -0.010 0.000 2.217 171 G HA2 -0.220 3.741 3.960 0.001 0.000 0.246 171 G HA3 -0.220 3.741 3.960 0.001 0.000 0.246 171 G C -0.240 174.647 174.900 -0.022 0.000 0.990 171 G CA -0.087 45.004 45.100 -0.015 0.000 0.627 171 G HN 0.560 nan 8.290 nan 0.000 0.522 172 K N 1.452 121.837 120.400 -0.026 0.000 2.270 172 K HA 0.544 4.864 4.320 0.001 0.000 0.276 172 K C 0.515 177.085 176.600 -0.049 0.000 1.023 172 K CA 0.613 56.878 56.287 -0.036 0.000 0.955 172 K CB 1.477 33.954 32.500 -0.039 0.000 0.975 172 K HN 0.672 nan 8.250 nan 0.000 0.471 173 S N -0.069 115.601 115.700 -0.050 0.000 2.634 173 S HA 0.863 5.333 4.470 0.001 0.000 0.296 173 S C -1.041 173.524 174.600 -0.058 0.000 1.104 173 S CA -0.994 57.169 58.200 -0.061 0.000 0.920 173 S CB 2.205 65.375 63.200 -0.050 0.000 1.111 173 S HN 0.621 nan 8.310 nan 0.000 0.493 174 A N 0.852 123.634 122.820 -0.063 0.000 2.520 174 A HA 0.662 4.982 4.320 0.001 0.000 0.298 174 A C -1.309 176.277 177.584 0.004 0.000 1.051 174 A CA -0.816 51.201 52.037 -0.034 0.000 0.690 174 A CB 0.881 19.854 19.000 -0.045 0.000 1.281 174 A HN 0.775 nan 8.150 nan 0.000 0.402 175 D N 0.349 120.763 120.400 0.024 0.000 2.525 175 D HA 0.256 4.896 4.640 0.001 0.000 0.235 175 D C -1.033 175.353 176.300 0.143 0.000 1.137 175 D CA 1.547 55.575 54.000 0.047 0.000 0.868 175 D CB 0.289 41.102 40.800 0.022 0.000 1.180 175 D HN 0.347 nan 8.370 nan 0.000 0.465 176 F N 1.735 121.631 119.950 -0.090 0.000 2.946 176 F HA 0.083 4.617 4.527 0.012 0.000 0.375 176 F C -0.186 175.567 175.800 -0.079 0.000 1.320 176 F CA -0.512 57.432 58.000 -0.094 0.000 1.181 176 F CB 0.404 39.310 39.000 -0.156 0.000 2.051 176 F HN 0.099 nan 8.300 nan 0.000 0.622 177 T N -1.489 112.953 114.554 -0.185 0.000 2.918 177 T HA 0.380 4.730 4.350 0.001 0.000 0.283 177 T C 0.464 175.045 174.700 -0.198 0.000 1.001 177 T CA -0.189 61.818 62.100 -0.155 0.000 1.041 177 T CB 1.386 70.206 68.868 -0.080 0.000 1.028 177 T HN 0.478 nan 8.240 nan 0.000 0.511 178 N N -1.570 117.065 118.700 -0.108 0.000 2.782 178 N HA -0.183 4.557 4.740 0.001 0.000 0.251 178 N C -0.937 174.529 175.510 -0.073 0.000 1.101 178 N CA 0.506 53.512 53.050 -0.074 0.000 0.764 178 N CB -1.818 36.624 38.487 -0.074 0.000 1.122 178 N HN 0.658 nan 8.380 nan 0.000 0.561 179 F N 1.783 121.613 119.950 -0.200 0.000 2.420 179 F HA 0.300 4.832 4.527 0.009 0.000 0.352 179 F C 0.287 176.163 175.800 0.126 0.000 1.108 179 F CA -0.833 57.104 58.000 -0.104 0.000 1.162 179 F CB 0.664 39.566 39.000 -0.163 0.000 1.118 179 F HN -0.045 nan 8.300 nan 0.000 0.510 180 D N 8.870 128.803 120.400 -0.778 0.000 2.412 180 D HA 0.251 4.891 4.640 0.001 0.000 0.224 180 D C -1.767 174.230 176.300 -0.505 0.000 1.093 180 D CA -2.413 51.339 54.000 -0.413 0.000 0.850 180 D CB 1.569 42.203 40.800 -0.276 0.000 1.046 180 D HN 0.301 nan 8.370 nan 0.000 0.507 181 P HA -0.053 nan 4.420 nan 0.000 0.230 181 P C 1.032 178.378 177.300 0.077 0.000 1.158 181 P CA 0.323 63.468 63.100 0.075 0.000 0.769 181 P CB 0.438 32.154 31.700 0.027 0.000 0.807 182 R N -0.073 120.478 120.500 0.084 0.000 2.152 182 R HA -0.024 4.317 4.340 0.001 0.000 0.232 182 R C 2.424 178.741 176.300 0.028 0.000 1.117 182 R CA 1.318 57.476 56.100 0.097 0.000 0.981 182 R CB -1.049 29.288 30.300 0.062 0.000 0.870 182 R HN 0.233 nan 8.270 nan 0.000 0.451 183 G N 0.306 109.090 108.800 -0.026 0.000 2.776 183 G HA2 -0.083 3.877 3.960 0.001 0.000 0.209 183 G HA3 -0.083 3.877 3.960 0.001 0.000 0.209 183 G C 1.082 176.023 174.900 0.068 0.000 1.145 183 G CA 0.125 45.226 45.100 0.002 0.000 0.791 183 G HN 0.182 nan 8.290 nan 0.000 0.530 184 L N -0.129 121.141 121.223 0.079 0.000 2.693 184 L HA 0.395 4.736 4.340 0.001 0.000 0.235 184 L C 0.370 177.274 176.870 0.056 0.000 1.127 184 L CA -0.174 54.721 54.840 0.092 0.000 0.914 184 L CB 0.212 42.303 42.059 0.053 0.000 1.193 184 L HN 0.049 nan 8.230 nan 0.000 0.502 185 L N 1.825 123.073 121.223 0.042 0.000 2.334 185 L HA 0.390 4.731 4.340 0.001 0.000 0.277 185 L C -1.828 175.048 176.870 0.010 0.000 1.075 185 L CA -1.814 53.037 54.840 0.018 0.000 0.804 185 L CB 0.759 42.819 42.059 0.001 0.000 1.174 185 L HN -0.139 nan 8.230 nan 0.000 0.438 186 P HA 0.127 nan 4.420 nan 0.000 0.277 186 P C 0.021 177.308 177.300 -0.021 0.000 1.276 186 P CA -0.387 62.710 63.100 -0.005 0.000 0.788 186 P CB 1.084 32.778 31.700 -0.009 0.000 1.114 187 E N -0.657 119.528 120.200 -0.025 0.000 2.047 187 E HA -0.057 4.294 4.350 0.001 0.000 0.191 187 E C 0.835 177.406 176.600 -0.048 0.000 0.987 187 E CA 0.977 57.358 56.400 -0.033 0.000 0.799 187 E CB -0.165 29.516 29.700 -0.032 0.000 0.752 187 E HN 0.322 nan 8.360 nan 0.000 0.449 188 S N -0.182 115.480 115.700 -0.064 0.000 2.554 188 S HA 0.238 4.709 4.470 0.001 0.000 0.278 188 S C 0.422 174.975 174.600 -0.079 0.000 1.242 188 S CA -0.505 57.644 58.200 -0.085 0.000 1.051 188 S CB 0.648 63.769 63.200 -0.131 0.000 0.986 188 S HN 0.143 nan 8.310 nan 0.000 0.502 189 L N 2.772 123.958 121.223 -0.061 0.000 2.741 189 L HA 0.286 4.627 4.340 0.001 0.000 0.237 189 L C -0.201 176.697 176.870 0.046 0.000 1.178 189 L CA -0.272 54.559 54.840 -0.015 0.000 0.973 189 L CB -0.067 41.987 42.059 -0.008 0.000 1.255 189 L HN 0.522 nan 8.230 nan 0.000 0.498 190 D N 1.404 121.754 120.400 -0.084 0.000 2.493 190 D HA 0.146 4.786 4.640 0.001 0.000 0.240 190 D C -0.437 175.761 176.300 -0.169 0.000 1.142 190 D CA 0.857 54.729 54.000 -0.215 0.000 0.872 190 D CB 0.452 40.894 40.800 -0.596 0.000 1.173 190 D HN 0.150 nan 8.370 nan 0.000 0.467 191 Y N -0.806 119.433 120.300 -0.102 0.000 2.625 191 Y HA 0.628 5.178 4.550 0.001 0.000 0.338 191 Y C -1.389 174.499 175.900 -0.021 0.000 1.123 191 Y CA -1.495 56.548 58.100 -0.094 0.000 1.046 191 Y CB 0.998 39.455 38.460 -0.005 0.000 1.299 191 Y HN 0.213 nan 8.280 nan 0.000 0.464 192 W N 0.889 122.448 121.300 0.432 0.000 2.570 192 W HA 0.634 5.294 4.660 -0.000 0.000 0.337 192 W C -0.685 176.089 176.519 0.424 0.000 1.067 192 W CA -0.747 56.802 57.345 0.340 0.000 1.229 192 W CB 2.261 31.887 29.460 0.278 0.000 1.355 192 W HN 0.718 nan 8.180 nan 0.000 0.555 193 T N 2.428 117.341 114.554 0.598 0.000 2.933 193 T HA 0.656 5.006 4.350 0.001 0.000 0.305 193 T C -1.689 173.274 174.700 0.437 0.000 1.092 193 T CA -0.230 62.138 62.100 0.447 0.000 1.008 193 T CB 1.357 70.439 68.868 0.356 0.000 1.102 193 T HN 0.326 nan 8.240 nan 0.000 0.469 194 Y N 1.806 122.248 120.300 0.237 0.000 2.624 194 Y HA 0.778 5.328 4.550 -0.000 0.000 0.334 194 Y C -3.265 172.769 175.900 0.223 0.000 1.155 194 Y CA -2.622 55.596 58.100 0.197 0.000 1.046 194 Y CB 0.575 39.136 38.460 0.169 0.000 1.316 194 Y HN 0.393 nan 8.280 nan 0.000 0.457 195 P HA 0.519 nan 4.420 nan 0.000 0.287 195 P C -0.445 176.949 177.300 0.157 0.000 1.281 195 P CA 0.389 63.531 63.100 0.071 0.000 0.781 195 P CB 1.885 33.659 31.700 0.123 0.000 0.903 196 G N 1.691 110.578 108.800 0.144 0.000 2.933 196 G HA2 0.636 4.596 3.960 0.001 0.000 0.203 196 G HA3 0.636 4.596 3.960 0.001 0.000 0.203 196 G C -1.021 174.056 174.900 0.295 0.000 1.170 196 G CA -0.338 44.959 45.100 0.328 0.000 0.880 196 G HN 0.652 nan 8.290 nan 0.000 0.573 197 S N -1.338 114.612 115.700 0.416 0.000 2.697 197 S HA 0.708 5.178 4.470 0.001 0.000 0.289 197 S C -0.989 173.842 174.600 0.386 0.000 1.149 197 S CA -0.645 57.727 58.200 0.286 0.000 0.850 197 S CB 1.501 64.816 63.200 0.191 0.000 1.151 197 S HN 0.560 nan 8.310 nan 0.000 0.491 198 L N 2.034 123.382 121.223 0.209 0.000 2.514 198 L HA 0.232 4.573 4.340 0.001 0.000 0.280 198 L C 1.989 178.989 176.870 0.217 0.000 1.223 198 L CA 1.103 56.070 54.840 0.212 0.000 0.864 198 L CB 0.454 42.551 42.059 0.063 0.000 1.118 198 L HN 1.102 nan 8.230 nan 0.000 0.494 199 T N -3.232 111.494 114.554 0.288 0.000 3.107 199 T HA 0.107 4.457 4.350 0.001 0.000 0.249 199 T C 0.575 175.378 174.700 0.173 0.000 1.096 199 T CA 0.350 62.595 62.100 0.242 0.000 1.012 199 T CB -0.426 68.593 68.868 0.252 0.000 0.977 199 T HN 0.684 nan 8.240 nan 0.000 0.527 200 T N -0.607 113.912 114.554 -0.058 0.000 2.912 200 T HA 0.631 4.981 4.350 0.001 0.000 0.288 200 T C -3.299 170.815 174.700 -0.976 0.000 1.030 200 T CA -2.544 59.187 62.100 -0.614 0.000 1.020 200 T CB 1.568 70.172 68.868 -0.440 0.000 1.056 200 T HN -0.204 nan 8.240 nan 0.000 0.480 201 P HA 0.081 nan 4.420 nan 0.000 0.263 201 P C -1.711 174.941 177.300 -1.079 0.000 1.175 201 P CA -0.849 61.127 63.100 -1.873 0.000 0.761 201 P CB 0.087 30.023 31.700 -2.940 0.000 0.794 202 P HA 0.102 nan 4.420 nan 0.000 0.255 202 P C 0.189 177.222 177.300 -0.445 0.000 1.301 202 P CA 0.196 62.844 63.100 -0.752 0.000 0.817 202 P CB -0.009 31.557 31.700 -0.224 0.000 1.259 203 L N -2.933 118.064 121.223 -0.376 0.000 4.232 203 L HA -0.206 4.134 4.340 0.001 0.000 0.415 203 L C 0.359 177.202 176.870 -0.044 0.000 1.168 203 L CA 0.065 54.807 54.840 -0.164 0.000 0.966 203 L CB -2.309 39.677 42.059 -0.120 0.000 2.052 203 L HN 0.079 nan 8.230 nan 0.000 0.887 204 L N 0.891 122.083 121.223 -0.052 0.000 2.485 204 L HA 0.009 4.350 4.340 0.001 0.000 0.275 204 L C 1.286 178.163 176.870 0.013 0.000 1.207 204 L CA 0.487 55.314 54.840 -0.022 0.000 0.855 204 L CB 0.212 42.239 42.059 -0.052 0.000 1.114 204 L HN 0.137 nan 8.230 nan 0.000 0.485 205 E N 2.464 122.676 120.200 0.021 0.000 2.122 205 E HA 0.068 4.418 4.350 0.001 0.000 0.288 205 E C 0.219 176.833 176.600 0.024 0.000 1.260 205 E CA -0.226 56.203 56.400 0.048 0.000 1.344 205 E CB 0.083 29.817 29.700 0.056 0.000 1.337 205 E HN 0.733 nan 8.360 nan 0.000 0.484 206 C N -1.468 117.837 119.300 0.009 0.000 3.525 206 C HA 0.398 4.859 4.460 0.001 0.000 0.289 206 C C 0.410 175.387 174.990 -0.021 0.000 1.496 206 C CA -0.619 58.386 59.018 -0.022 0.000 1.804 206 C CB -0.858 26.837 27.740 -0.075 0.000 2.708 206 C HN 0.113 nan 8.230 nan 0.000 0.642 207 V N 2.224 122.118 119.914 -0.035 0.000 2.459 207 V HA 0.454 4.575 4.120 0.001 0.000 0.295 207 V C 0.105 176.083 176.094 -0.195 0.000 1.029 207 V CA 0.337 62.531 62.300 -0.178 0.000 0.874 207 V CB 1.756 33.365 31.823 -0.356 0.000 0.985 207 V HN 0.434 nan 8.190 nan 0.000 0.438 208 T N 4.618 119.018 114.554 -0.255 0.000 2.727 208 T HA 0.276 4.626 4.350 0.001 0.000 0.298 208 T C -0.488 173.963 174.700 -0.414 0.000 0.942 208 T CA -0.021 61.924 62.100 -0.258 0.000 0.997 208 T CB 0.027 68.759 68.868 -0.227 0.000 0.917 208 T HN 0.560 nan 8.240 nan 0.000 0.487 209 W N 3.615 124.695 121.300 -0.366 0.000 2.287 209 W HA 0.542 5.200 4.660 -0.003 0.000 0.313 209 W C 0.032 176.414 176.519 -0.228 0.000 1.267 209 W CA -0.735 56.396 57.345 -0.356 0.000 1.201 209 W CB 0.510 29.594 29.460 -0.626 0.000 1.196 209 W HN 0.463 nan 8.180 nan 0.000 0.536 210 I N 4.751 125.349 120.570 0.046 0.000 2.466 210 I HA 0.198 4.369 4.170 0.001 0.000 0.279 210 I C -0.863 175.318 176.117 0.106 0.000 1.033 210 I CA -0.831 60.469 61.300 -0.000 0.000 1.123 210 I CB 0.904 38.729 38.000 -0.292 0.000 1.237 210 I HN -0.085 nan 8.210 nan 0.000 0.460 211 V N 6.864 126.918 119.914 0.233 0.000 2.347 211 V HA 0.377 4.498 4.120 0.001 0.000 0.280 211 V C 0.373 176.614 176.094 0.244 0.000 1.021 211 V CA -0.590 61.811 62.300 0.169 0.000 0.847 211 V CB 1.691 33.585 31.823 0.118 0.000 0.990 211 V HN 0.500 nan 8.190 nan 0.000 0.444 212 L N 4.213 125.480 121.223 0.073 0.000 2.426 212 L HA 0.254 4.595 4.340 0.001 0.000 0.271 212 L C 1.645 178.560 176.870 0.074 0.000 1.169 212 L CA -0.005 54.859 54.840 0.039 0.000 0.836 212 L CB 0.597 42.646 42.059 -0.017 0.000 1.112 212 L HN 0.707 nan 8.230 nan 0.000 0.465 213 K N 2.173 122.469 120.400 -0.175 0.000 2.103 213 K HA -0.085 4.236 4.320 0.001 0.000 0.204 213 K C 0.727 177.335 176.600 0.014 0.000 1.052 213 K CA 0.860 57.008 56.287 -0.232 0.000 0.945 213 K CB 0.226 32.220 32.500 -0.843 0.000 0.722 213 K HN 0.600 nan 8.250 nan 0.000 0.443 214 E N 2.545 122.709 120.200 -0.061 0.000 2.180 214 E HA 0.124 4.474 4.350 0.001 0.000 0.283 214 E C -2.346 174.279 176.600 0.041 0.000 1.061 214 E CA -2.681 53.710 56.400 -0.015 0.000 0.861 214 E CB 0.845 30.509 29.700 -0.061 0.000 1.056 214 E HN 0.136 nan 8.360 nan 0.000 0.407 215 P HA 0.081 nan 4.420 nan 0.000 0.274 215 P C -0.078 177.256 177.300 0.056 0.000 1.237 215 P CA -0.120 63.007 63.100 0.045 0.000 0.793 215 P CB 0.645 32.353 31.700 0.013 0.000 0.977 216 I N -1.479 119.132 120.570 0.068 0.000 2.664 216 I HA 0.549 4.720 4.170 0.001 0.000 0.308 216 I C 0.100 176.267 176.117 0.083 0.000 0.984 216 I CA -0.823 60.520 61.300 0.072 0.000 1.213 216 I CB 1.548 39.597 38.000 0.082 0.000 1.379 216 I HN 0.278 nan 8.210 nan 0.000 0.501 217 S N 4.517 120.256 115.700 0.066 0.000 2.475 217 S HA 0.785 5.255 4.470 0.001 0.000 0.298 217 S C -0.343 174.278 174.600 0.035 0.000 1.119 217 S CA -0.546 57.688 58.200 0.056 0.000 1.085 217 S CB 1.596 64.824 63.200 0.046 0.000 1.028 217 S HN 0.973 nan 8.310 nan 0.000 0.489 218 V N 0.187 120.107 119.914 0.010 0.000 3.001 218 V HA 0.905 5.026 4.120 0.001 0.000 0.314 218 V C 0.114 176.173 176.094 -0.059 0.000 1.099 218 V CA -0.707 61.569 62.300 -0.040 0.000 0.989 218 V CB 1.277 33.037 31.823 -0.106 0.000 1.040 218 V HN 1.176 nan 8.190 nan 0.000 0.434 219 S N 1.174 116.827 115.700 -0.078 0.000 2.632 219 S HA 0.308 4.779 4.470 0.001 0.000 0.267 219 S C 1.343 175.882 174.600 -0.102 0.000 1.276 219 S CA 0.378 58.537 58.200 -0.069 0.000 0.998 219 S CB 1.240 64.407 63.200 -0.055 0.000 0.953 219 S HN 1.368 nan 8.310 nan 0.000 0.547 220 S N 0.604 116.260 115.700 -0.073 0.000 2.383 220 S HA -0.164 4.306 4.470 0.001 0.000 0.229 220 S C 1.549 176.088 174.600 -0.102 0.000 1.030 220 S CA 1.835 59.989 58.200 -0.078 0.000 1.002 220 S CB -0.815 62.358 63.200 -0.045 0.000 0.829 220 S HN 0.797 nan 8.310 nan 0.000 0.467 221 E N 0.978 121.124 120.200 -0.090 0.000 2.106 221 E HA -0.080 4.270 4.350 0.001 0.000 0.192 221 E C 2.354 178.868 176.600 -0.142 0.000 0.984 221 E CA 1.087 57.432 56.400 -0.092 0.000 0.806 221 E CB -0.208 29.453 29.700 -0.064 0.000 0.750 221 E HN 0.623 nan 8.360 nan 0.000 0.458 222 Q N -0.030 119.659 119.800 -0.185 0.000 2.046 222 Q HA -0.104 4.237 4.340 0.001 0.000 0.200 222 Q C 2.340 178.026 176.000 -0.524 0.000 0.975 222 Q CA 1.372 57.003 55.803 -0.288 0.000 0.836 222 Q CB -0.233 28.345 28.738 -0.267 0.000 0.896 222 Q HN 0.206 nan 8.270 nan 0.000 0.428 223 V N 0.903 120.499 119.914 -0.531 0.000 2.515 223 V HA -0.190 3.930 4.120 0.001 0.000 0.250 223 V C 1.973 177.844 176.094 -0.371 0.000 1.058 223 V CA 1.157 63.054 62.300 -0.672 0.000 1.064 223 V CB -0.241 31.334 31.823 -0.413 0.000 0.675 223 V HN 0.329 nan 8.190 nan 0.000 0.461 224 L N -0.355 120.742 121.223 -0.210 0.000 2.079 224 L HA -0.224 4.117 4.340 0.001 0.000 0.210 224 L C 2.623 179.439 176.870 -0.090 0.000 1.081 224 L CA 1.960 56.739 54.840 -0.102 0.000 0.752 224 L CB -0.551 41.468 42.059 -0.068 0.000 0.896 224 L HN 0.278 nan 8.230 nan 0.000 0.433 225 K N -0.885 119.439 120.400 -0.127 0.000 2.148 225 K HA -0.123 4.197 4.320 0.001 0.000 0.204 225 K C 2.077 178.664 176.600 -0.021 0.000 1.050 225 K CA 0.995 57.239 56.287 -0.071 0.000 0.942 225 K CB -0.114 32.340 32.500 -0.077 0.000 0.724 225 K HN 0.082 nan 8.250 nan 0.000 0.446 226 F N 1.533 121.250 119.950 -0.388 0.000 2.126 226 F HA -0.147 4.387 4.527 0.013 0.000 0.299 226 F C 1.992 177.623 175.800 -0.282 0.000 1.096 226 F CA 1.255 58.867 58.000 -0.646 0.000 1.255 226 F CB -0.675 37.471 39.000 -1.422 0.000 0.997 226 F HN -0.035 nan 8.300 nan 0.000 0.479 227 R N 0.145 120.691 120.500 0.077 0.000 2.316 227 R HA -0.056 4.285 4.340 0.001 0.000 0.202 227 R C 1.597 177.976 176.300 0.131 0.000 1.029 227 R CA 0.456 56.698 56.100 0.235 0.000 1.018 227 R CB -0.196 30.213 30.300 0.182 0.000 0.888 227 R HN 0.295 nan 8.270 nan 0.000 0.471 228 K N 0.279 120.718 120.400 0.064 0.000 2.393 228 K HA 0.126 4.446 4.320 0.001 0.000 0.193 228 K C 0.488 177.101 176.600 0.021 0.000 1.026 228 K CA 0.015 56.320 56.287 0.030 0.000 1.064 228 K CB 0.289 32.789 32.500 -0.000 0.000 0.833 228 K HN 0.060 nan 8.250 nan 0.000 0.521 229 L N 1.567 122.816 121.223 0.043 0.000 2.473 229 L HA -0.034 4.306 4.340 0.001 0.000 0.265 229 L C 0.068 176.933 176.870 -0.007 0.000 1.243 229 L CA 0.053 54.912 54.840 0.031 0.000 0.822 229 L CB 0.143 42.269 42.059 0.112 0.000 1.101 229 L HN 0.090 nan 8.230 nan 0.000 0.507 230 N N -0.507 118.182 118.700 -0.018 0.000 2.258 230 N HA 0.275 5.015 4.740 0.001 0.000 0.299 230 N C 0.139 175.658 175.510 0.015 0.000 1.047 230 N CA -0.536 52.501 53.050 -0.022 0.000 0.814 230 N CB 1.412 39.911 38.487 0.021 0.000 1.413 230 N HN 0.290 nan 8.380 nan 0.000 0.478 231 F N 0.268 120.254 119.950 0.059 0.000 2.234 231 F HA -0.022 4.484 4.527 -0.035 0.000 0.299 231 F C 1.078 176.882 175.800 0.007 0.000 1.087 231 F CA 0.264 58.285 58.000 0.036 0.000 1.340 231 F CB -0.566 38.458 39.000 0.039 0.000 1.031 231 F HN 0.517 nan 8.300 nan 0.000 0.500 232 N N -0.201 118.614 118.700 0.191 0.000 2.483 232 N HA 0.406 5.147 4.740 0.001 0.000 0.269 232 N C 0.366 175.910 175.510 0.056 0.000 1.209 232 N CA -0.142 52.966 53.050 0.095 0.000 0.969 232 N CB 0.580 39.111 38.487 0.073 0.000 1.173 232 N HN 0.049 nan 8.380 nan 0.000 0.475 233 G N -0.613 108.204 108.800 0.027 0.000 2.606 233 G HA2 0.072 4.032 3.960 0.001 0.000 0.252 233 G HA3 0.072 4.032 3.960 0.001 0.000 0.252 233 G C -0.503 174.403 174.900 0.010 0.000 1.206 233 G CA -0.626 44.481 45.100 0.012 0.000 0.861 233 G HN 0.819 nan 8.290 nan 0.000 0.561 234 E N -0.445 119.757 120.200 0.003 0.000 2.452 234 E HA 0.292 4.643 4.350 0.001 0.000 0.261 234 E C 1.392 177.992 176.600 -0.000 0.000 0.987 234 E CA 0.873 57.273 56.400 0.000 0.000 0.926 234 E CB -0.029 29.668 29.700 -0.004 0.000 0.934 234 E HN 1.088 nan 8.360 nan 0.000 0.452 235 G N 3.394 112.194 108.800 0.001 0.000 2.184 235 G HA2 -0.300 3.660 3.960 0.001 0.000 0.264 235 G HA3 -0.300 3.660 3.960 0.001 0.000 0.264 235 G C -0.031 174.870 174.900 0.001 0.000 0.975 235 G CA 0.567 45.667 45.100 0.000 0.000 0.642 235 G HN 0.602 nan 8.290 nan 0.000 0.536 236 E N 0.419 120.621 120.200 0.004 0.000 2.239 236 E HA 0.495 4.846 4.350 0.001 0.000 0.261 236 E C -2.427 174.180 176.600 0.013 0.000 1.016 236 E CA -2.158 54.245 56.400 0.005 0.000 0.882 236 E CB 0.945 30.648 29.700 0.004 0.000 1.190 236 E HN 0.094 nan 8.360 nan 0.000 0.415 237 P HA -0.037 nan 4.420 nan 0.000 0.268 237 P C -0.895 176.426 177.300 0.035 0.000 1.204 237 P CA 0.224 63.336 63.100 0.021 0.000 0.768 237 P CB 0.403 32.114 31.700 0.018 0.000 0.842 238 E N 2.615 122.837 120.200 0.037 0.000 2.324 238 E HA 0.049 4.400 4.350 0.001 0.000 0.271 238 E C -0.644 175.998 176.600 0.070 0.000 1.028 238 E CA -0.163 56.266 56.400 0.048 0.000 0.890 238 E CB 0.334 30.056 29.700 0.036 0.000 1.004 238 E HN 0.372 nan 8.360 nan 0.000 0.431 239 E N 5.030 125.291 120.200 0.101 0.000 2.267 239 E HA 0.224 4.574 4.350 0.001 0.000 0.248 239 E C -0.633 176.043 176.600 0.127 0.000 0.899 239 E CA -0.433 56.065 56.400 0.162 0.000 0.764 239 E CB 1.181 31.026 29.700 0.243 0.000 1.227 239 E HN 0.478 nan 8.360 nan 0.000 0.421 240 L N 2.922 124.185 121.223 0.067 0.000 2.525 240 L HA 0.084 4.425 4.340 0.001 0.000 0.278 240 L C 0.685 177.378 176.870 -0.294 0.000 1.218 240 L CA 0.327 55.148 54.840 -0.033 0.000 0.878 240 L CB 0.233 42.311 42.059 0.032 0.000 1.127 240 L HN 0.563 nan 8.230 nan 0.000 0.492 241 M N 6.226 125.525 119.600 -0.503 0.000 2.557 241 M HA 0.327 4.808 4.480 0.001 0.000 0.328 241 M C -0.787 175.286 176.300 -0.378 0.000 1.423 241 M CA -0.295 54.345 55.300 -1.100 0.000 1.418 241 M CB -0.160 32.064 32.600 -0.627 0.000 1.381 241 M HN 0.463 nan 8.290 nan 0.000 0.467 242 V N 0.958 120.654 119.914 -0.363 0.000 3.114 242 V HA 0.576 4.696 4.120 0.001 0.000 0.308 242 V C -0.466 175.615 176.094 -0.021 0.000 1.168 242 V CA -0.922 61.336 62.300 -0.070 0.000 1.015 242 V CB 1.967 33.880 31.823 0.150 0.000 1.050 242 V HN 0.742 nan 8.190 nan 0.000 0.433 243 D N 2.085 122.505 120.400 0.033 0.000 2.716 243 D HA -0.149 4.491 4.640 0.001 0.000 0.239 243 D C 0.248 176.386 176.300 -0.270 0.000 1.125 243 D CA 1.346 55.410 54.000 0.107 0.000 0.681 243 D CB -0.952 39.918 40.800 0.116 0.000 1.070 243 D HN 1.080 nan 8.370 nan 0.000 0.432 244 N N 0.246 118.702 118.700 -0.406 0.000 2.575 244 N HA 0.054 4.795 4.740 0.001 0.000 0.275 244 N C -0.098 175.106 175.510 -0.511 0.000 1.202 244 N CA -0.584 51.814 53.050 -1.087 0.000 0.945 244 N CB -0.395 37.647 38.487 -0.741 0.000 1.247 244 N HN 0.426 nan 8.380 nan 0.000 0.510 245 W N -0.478 120.705 121.300 -0.194 0.000 2.666 245 W HA 0.537 5.196 4.660 -0.001 0.000 0.334 245 W C -0.394 176.281 176.519 0.260 0.000 1.051 245 W CA -1.127 56.293 57.345 0.125 0.000 1.224 245 W CB 0.649 30.166 29.460 0.094 0.000 1.405 245 W HN -0.149 nan 8.180 nan 0.000 0.513 246 R N 4.383 125.138 120.500 0.424 0.000 2.357 246 R HA 0.350 4.691 4.340 0.001 0.000 0.296 246 R C -2.041 174.412 176.300 0.254 0.000 1.052 246 R CA -1.347 54.876 56.100 0.205 0.000 0.988 246 R CB 1.101 31.537 30.300 0.227 0.000 1.025 246 R HN 0.183 nan 8.270 nan 0.000 0.469 247 P HA 0.075 nan 4.420 nan 0.000 0.274 247 P C -1.024 176.325 177.300 0.082 0.000 1.256 247 P CA -0.372 62.878 63.100 0.249 0.000 0.795 247 P CB 0.506 32.290 31.700 0.139 0.000 1.038 248 A N 1.555 124.408 122.820 0.055 0.000 2.540 248 A HA 0.118 4.438 4.320 0.001 0.000 0.239 248 A C 0.447 178.009 177.584 -0.037 0.000 1.061 248 A CA 0.269 52.288 52.037 -0.031 0.000 0.758 248 A CB -0.503 18.474 19.000 -0.038 0.000 0.991 248 A HN 0.413 nan 8.150 nan 0.000 0.502 249 Q N 0.961 120.727 119.800 -0.056 0.000 2.241 249 Q HA 0.484 4.825 4.340 0.001 0.000 0.262 249 Q C -2.528 173.445 176.000 -0.046 0.000 1.014 249 Q CA -2.088 53.691 55.803 -0.040 0.000 0.885 249 Q CB 0.331 29.059 28.738 -0.017 0.000 1.311 249 Q HN 0.479 nan 8.270 nan 0.000 0.461 250 P HA 0.005 nan 4.420 nan 0.000 0.267 250 P C 0.529 177.811 177.300 -0.030 0.000 1.205 250 P CA -0.135 62.945 63.100 -0.033 0.000 0.765 250 P CB 0.498 32.184 31.700 -0.023 0.000 0.828 251 L N 3.972 125.168 121.223 -0.045 0.000 2.141 251 L HA -0.124 4.217 4.340 0.001 0.000 0.209 251 L C 1.088 177.955 176.870 -0.006 0.000 1.094 251 L CA 1.613 56.424 54.840 -0.048 0.000 0.763 251 L CB -0.782 41.234 42.059 -0.072 0.000 0.908 251 L HN 0.438 nan 8.230 nan 0.000 0.437 252 K N -0.998 119.401 120.400 -0.003 0.000 1.939 252 K HA -0.386 3.935 4.320 0.001 0.000 0.165 252 K C 0.538 177.149 176.600 0.019 0.000 1.508 252 K CA 1.689 57.983 56.287 0.011 0.000 0.525 252 K CB -1.325 31.188 32.500 0.021 0.000 0.615 252 K HN 0.405 nan 8.250 nan 0.000 0.888 253 N N 2.316 121.035 118.700 0.031 0.000 3.331 253 N HA 0.053 4.793 4.740 0.001 0.000 0.303 253 N C -0.926 174.615 175.510 0.052 0.000 1.326 253 N CA 0.072 53.143 53.050 0.035 0.000 1.207 253 N CB 0.125 38.633 38.487 0.034 0.000 1.477 253 N HN 0.170 nan 8.380 nan 0.000 0.541 254 R N 0.647 121.178 120.500 0.052 0.000 2.795 254 R HA 0.346 4.687 4.340 0.001 0.000 0.275 254 R C -0.927 175.411 176.300 0.063 0.000 0.981 254 R CA -0.682 55.465 56.100 0.079 0.000 0.917 254 R CB 2.129 32.501 30.300 0.120 0.000 1.202 254 R HN 0.310 nan 8.270 nan 0.000 0.469 255 Q N 1.660 121.514 119.800 0.089 0.000 2.333 255 Q HA 0.457 4.798 4.340 0.001 0.000 0.267 255 Q C -0.718 175.357 176.000 0.125 0.000 1.012 255 Q CA -0.592 55.259 55.803 0.080 0.000 0.824 255 Q CB 2.539 31.319 28.738 0.070 0.000 1.290 255 Q HN 0.414 nan 8.270 nan 0.000 0.449 256 I N 2.715 123.346 120.570 0.100 0.000 2.342 256 I HA 0.283 4.454 4.170 0.001 0.000 0.291 256 I C -0.050 176.171 176.117 0.174 0.000 1.010 256 I CA -0.403 60.994 61.300 0.162 0.000 1.308 256 I CB 0.740 38.776 38.000 0.060 0.000 1.400 256 I HN 0.302 nan 8.210 nan 0.000 0.488 257 K N 5.040 125.576 120.400 0.226 0.000 2.156 257 K HA 0.772 5.092 4.320 0.001 0.000 0.254 257 K C -0.672 176.049 176.600 0.200 0.000 0.950 257 K CA -0.732 55.655 56.287 0.165 0.000 0.849 257 K CB 2.285 34.857 32.500 0.119 0.000 1.100 257 K HN 0.678 nan 8.250 nan 0.000 0.434 258 A N 0.832 123.685 122.820 0.055 0.000 2.317 258 A HA 0.261 4.581 4.320 0.001 0.000 0.327 258 A C 0.731 178.155 177.584 -0.268 0.000 1.178 258 A CA -0.606 51.312 52.037 -0.198 0.000 0.817 258 A CB 0.920 19.613 19.000 -0.512 0.000 1.189 258 A HN 0.781 nan 8.150 nan 0.000 0.489 259 S N 0.956 116.388 115.700 -0.446 0.000 2.603 259 S HA 0.298 4.769 4.470 0.001 0.000 0.220 259 S C 0.132 174.746 174.600 0.023 0.000 0.967 259 S CA 0.325 58.309 58.200 -0.361 0.000 0.920 259 S CB -0.801 61.785 63.200 -1.024 0.000 0.773 259 S HN 1.176 nan 8.310 nan 0.000 0.529 260 F N -0.972 118.905 119.950 -0.123 0.000 2.629 260 F HA 0.865 5.393 4.527 0.000 0.000 0.316 260 F C -0.465 175.046 175.800 -0.483 0.000 1.081 260 F CA -1.635 56.197 58.000 -0.280 0.000 0.954 260 F CB 1.039 39.865 39.000 -0.290 0.000 1.337 260 F HN -0.278 nan 8.300 nan 0.000 0.474 261 K N 0.000 120.051 120.400 -0.582 0.000 2.780 261 K HA 0.000 4.320 4.320 0.001 0.000 0.191 261 K CA 0.000 55.914 56.287 -0.621 0.000 0.838 261 K CB 0.000 32.128 32.500 -0.620 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543