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 3g7u_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLNVIDLFSG VGGLSLGAAR AGFDVKMAVE IDQHAINTHA INFPRSLHVQ DATA SEQUENCE EDVSLLNAEI IKGFFKNDMP IDGIIGGPPC QGFSXXXXXX XDDSRNQLYM DATA SEQUENCE HFYRLVSELQ PLFFLAENVP GIMQEKYSGI RNKAFNLVSG DYDILDPIKV DATA SEQUENCE KASDYGAPTI RTRYFFIGVK KSLKLDISDE VFMPKMIDPV TVKDALYGLP DATA SEQUENCE DIIDANWQSD SESWRTIKKD RKGGFYEKLW GQIPRNVGDT ESIAKLKNNI DATA SEQUENCE ISGCTGTLHS KIVQERYASL SFGETDKISR STRLDPNGFC PTLXXXXXXX DATA SEQUENCE XXXXXXVRPI HPYHPRVITP REAARLQGFP DWFRFHVTKW HSFRQIGNSV DATA SEQUENCE SPIVAEYILK GLYNLLNE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.676 174.600 0.126 0.000 1.055 0 S CA 0.000 58.262 58.200 0.104 0.000 1.107 0 S CB 0.000 63.246 63.200 0.077 0.000 0.593 1 L N 4.629 125.977 121.223 0.208 0.000 2.275 1 L HA 0.594 4.935 4.340 0.000 0.000 0.288 1 L C -0.151 176.965 176.870 0.411 0.000 1.046 1 L CA -0.793 54.233 54.840 0.309 0.000 0.805 1 L CB 1.190 43.481 42.059 0.388 0.000 1.193 1 L HN 0.549 nan 8.230 nan 0.000 0.426 2 N N 2.898 121.761 118.700 0.271 0.000 2.399 2 N HA 0.544 5.285 4.740 0.000 0.000 0.295 2 N C -0.726 174.846 175.510 0.104 0.000 1.048 2 N CA -0.359 52.791 53.050 0.167 0.000 0.886 2 N CB 2.600 41.100 38.487 0.022 0.000 1.185 2 N HN 0.321 nan 8.380 nan 0.000 0.487 3 V N -0.798 119.162 119.914 0.077 0.000 2.864 3 V HA 0.751 4.872 4.120 0.000 0.000 0.314 3 V C -0.054 176.035 176.094 -0.009 0.000 1.073 3 V CA -1.073 61.198 62.300 -0.049 0.000 0.956 3 V CB 1.719 33.462 31.823 -0.134 0.000 1.023 3 V HN 0.577 nan 8.190 nan 0.000 0.435 4 I N -0.214 120.326 120.570 -0.050 0.000 2.530 4 I HA 0.747 4.917 4.170 0.000 0.000 0.297 4 I C -1.127 174.956 176.117 -0.057 0.000 1.011 4 I CA -0.347 60.941 61.300 -0.019 0.000 1.107 4 I CB 2.010 40.024 38.000 0.023 0.000 1.285 4 I HN 0.631 nan 8.210 nan 0.000 0.436 5 D N 6.884 127.248 120.400 -0.059 0.000 2.427 5 D HA 0.433 5.073 4.640 0.000 0.000 0.226 5 D C -0.745 175.524 176.300 -0.051 0.000 1.076 5 D CA -0.259 53.725 54.000 -0.026 0.000 0.849 5 D CB 1.188 41.975 40.800 -0.022 0.000 1.052 5 D HN 0.573 nan 8.370 nan 0.000 0.515 6 L N 4.168 125.400 121.223 0.016 0.000 2.326 6 L HA 0.333 4.673 4.340 0.000 0.000 0.278 6 L C 0.240 177.152 176.870 0.069 0.000 1.092 6 L CA -0.861 53.921 54.840 -0.097 0.000 0.810 6 L CB 0.303 42.332 42.059 -0.050 0.000 1.153 6 L HN 0.454 nan 8.230 nan 0.000 0.439 7 F N 0.789 120.755 119.950 0.027 0.000 2.985 7 F HA -0.256 4.272 4.527 0.000 0.000 0.303 7 F C 1.651 177.468 175.800 0.028 0.000 0.976 7 F CA 0.736 58.749 58.000 0.022 0.000 1.013 7 F CB -2.001 37.007 39.000 0.013 0.000 1.060 7 F HN 0.662 nan 8.300 nan 0.000 0.780 8 S N -0.462 115.301 115.700 0.105 0.000 2.453 8 S HA 0.330 4.800 4.470 0.000 0.000 0.231 8 S C 1.968 176.693 174.600 0.207 0.000 1.005 8 S CA 0.701 58.965 58.200 0.107 0.000 0.949 8 S CB -0.163 62.988 63.200 -0.082 0.000 0.774 8 S HN 1.880 nan 8.310 nan 0.000 0.510 9 G N 1.411 110.329 108.800 0.196 0.000 2.594 9 G HA2 -0.377 3.584 3.960 0.000 0.000 0.297 9 G HA3 -0.377 3.584 3.960 0.000 0.000 0.297 9 G C 0.843 175.948 174.900 0.341 0.000 1.273 9 G CA 1.651 46.891 45.100 0.234 0.000 0.974 9 G HN 1.389 nan 8.290 nan 0.000 0.552 10 V N -1.804 118.336 119.914 0.377 0.000 3.306 10 V HA 0.518 4.638 4.120 0.000 0.000 0.264 10 V C 1.921 178.379 176.094 0.607 0.000 1.149 10 V CA 1.580 64.165 62.300 0.474 0.000 1.143 10 V CB -0.202 31.884 31.823 0.440 0.000 0.767 10 V HN 2.905 nan 8.190 nan 0.000 0.476 11 G N -0.799 108.326 108.800 0.543 0.000 2.186 11 G HA2 -0.064 3.896 3.960 0.000 0.000 0.130 11 G HA3 -0.064 3.896 3.960 0.000 0.000 0.130 11 G C 0.731 175.850 174.900 0.365 0.000 1.031 11 G CA 0.021 45.373 45.100 0.419 0.000 0.697 11 G HN 0.950 nan 8.290 nan 0.000 0.494 12 G N 0.466 109.448 108.800 0.304 0.000 2.459 12 G HA2 -0.030 3.930 3.960 0.000 0.000 0.217 12 G HA3 -0.030 3.930 3.960 0.000 0.000 0.217 12 G C 1.728 176.639 174.900 0.018 0.000 1.183 12 G CA 1.663 46.772 45.100 0.015 0.000 0.776 12 G HN 0.994 nan 8.290 nan 0.000 0.552 13 L N 0.742 122.024 121.223 0.098 0.000 2.109 13 L HA 0.115 4.455 4.340 0.000 0.000 0.207 13 L C 2.960 179.897 176.870 0.112 0.000 1.086 13 L CA 1.908 56.814 54.840 0.109 0.000 0.760 13 L CB -0.402 41.737 42.059 0.133 0.000 0.910 13 L HN 0.163 nan 8.230 nan 0.000 0.437 14 S N -0.462 115.294 115.700 0.094 0.000 2.370 14 S HA -0.179 4.291 4.470 0.000 0.000 0.226 14 S C 1.788 176.489 174.600 0.169 0.000 1.033 14 S CA 1.665 59.859 58.200 -0.011 0.000 1.011 14 S CB -0.513 62.437 63.200 -0.417 0.000 0.852 14 S HN 0.444 nan 8.310 nan 0.000 0.457 15 L N 1.992 123.431 121.223 0.361 0.000 2.093 15 L HA 0.090 4.430 4.340 0.000 0.000 0.208 15 L C 2.222 179.241 176.870 0.249 0.000 1.085 15 L CA 1.963 57.092 54.840 0.483 0.000 0.755 15 L CB -1.404 40.867 42.059 0.354 0.000 0.904 15 L HN 0.286 nan 8.230 nan 0.000 0.435 16 G N -0.807 108.075 108.800 0.137 0.000 2.446 16 G HA2 -0.298 3.662 3.960 0.000 0.000 0.217 16 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 16 G C 1.603 176.606 174.900 0.173 0.000 1.168 16 G CA 0.968 46.131 45.100 0.105 0.000 0.771 16 G HN 0.642 nan 8.290 nan 0.000 0.551 17 A N 1.122 124.070 122.820 0.213 0.000 1.877 17 A HA 0.271 4.591 4.320 0.000 0.000 0.216 17 A C 2.834 180.631 177.584 0.354 0.000 1.186 17 A CA 2.372 54.600 52.037 0.318 0.000 0.620 17 A CB -0.842 18.287 19.000 0.214 0.000 0.822 17 A HN 0.830 nan 8.150 nan 0.000 0.443 18 A N -0.408 122.593 122.820 0.301 0.000 1.898 18 A HA -0.134 4.186 4.320 0.000 0.000 0.216 18 A C 2.244 179.927 177.584 0.165 0.000 1.181 18 A CA 1.463 53.668 52.037 0.280 0.000 0.620 18 A CB -0.437 18.808 19.000 0.408 0.000 0.819 18 A HN 0.532 nan 8.150 nan 0.000 0.442 19 R N -0.643 119.955 120.500 0.163 0.000 2.115 19 R HA -0.013 4.327 4.340 0.000 0.000 0.230 19 R C 2.209 178.491 176.300 -0.030 0.000 1.111 19 R CA 0.990 57.139 56.100 0.082 0.000 0.976 19 R CB -0.341 30.023 30.300 0.105 0.000 0.870 19 R HN 0.494 nan 8.270 nan 0.000 0.445 20 A N -0.213 122.593 122.820 -0.023 0.000 2.168 20 A HA 0.119 4.439 4.320 0.000 0.000 0.215 20 A C 1.481 178.701 177.584 -0.606 0.000 1.152 20 A CA 1.213 53.151 52.037 -0.166 0.000 0.716 20 A CB -0.034 19.000 19.000 0.056 0.000 0.794 20 A HN 0.483 nan 8.150 nan 0.000 0.465 21 G N -2.685 105.810 108.800 -0.508 0.000 2.211 21 G HA2 -0.160 3.800 3.960 0.000 0.000 0.201 21 G HA3 -0.160 3.800 3.960 0.000 0.000 0.201 21 G C 0.003 174.628 174.900 -0.458 0.000 0.997 21 G CA -0.155 44.451 45.100 -0.823 0.000 0.652 21 G HN 0.267 nan 8.290 nan 0.000 0.500 22 F N 1.647 121.587 119.950 -0.017 0.000 2.410 22 F HA 0.544 5.071 4.527 0.000 0.000 0.334 22 F C 0.680 176.561 175.800 0.134 0.000 1.134 22 F CA -0.535 57.564 58.000 0.166 0.000 1.227 22 F CB 0.746 39.880 39.000 0.224 0.000 1.194 22 F HN -0.053 nan 8.300 nan 0.000 0.571 23 D N 1.530 122.143 120.400 0.355 0.000 2.317 23 D HA 0.221 4.861 4.640 0.000 0.000 0.234 23 D C -0.956 175.479 176.300 0.226 0.000 1.112 23 D CA -0.213 53.932 54.000 0.241 0.000 0.840 23 D CB 1.305 42.214 40.800 0.181 0.000 1.078 23 D HN 0.150 nan 8.370 nan 0.000 0.486 24 V N 6.759 126.798 119.914 0.208 0.000 2.356 24 V HA 0.087 4.207 4.120 0.000 0.000 0.258 24 V C 1.510 177.680 176.094 0.128 0.000 1.065 24 V CA -0.256 62.125 62.300 0.136 0.000 0.935 24 V CB 0.947 32.813 31.823 0.072 0.000 1.061 24 V HN 0.408 nan 8.190 nan 0.000 0.484 25 K N 3.551 124.030 120.400 0.131 0.000 2.314 25 K HA 0.281 4.601 4.320 0.000 0.000 0.198 25 K C 0.275 176.976 176.600 0.169 0.000 1.045 25 K CA 0.743 57.146 56.287 0.195 0.000 0.988 25 K CB 0.386 33.031 32.500 0.242 0.000 0.783 25 K HN 0.618 nan 8.250 nan 0.000 0.484 26 M N -0.337 119.301 119.600 0.062 0.000 2.365 26 M HA 0.393 4.873 4.480 0.000 0.000 0.287 26 M C -2.090 174.084 176.300 -0.211 0.000 1.154 26 M CA -0.485 54.749 55.300 -0.110 0.000 0.941 26 M CB 2.316 34.879 32.600 -0.063 0.000 1.704 26 M HN -0.075 nan 8.290 nan 0.000 0.479 27 A N 3.817 126.392 122.820 -0.409 0.000 2.342 27 A HA 0.799 5.119 4.320 0.000 0.000 0.323 27 A C -1.448 175.941 177.584 -0.325 0.000 1.125 27 A CA -0.609 51.160 52.037 -0.447 0.000 0.785 27 A CB 1.530 19.960 19.000 -0.948 0.000 1.221 27 A HN 0.602 nan 8.150 nan 0.000 0.463 28 V N 2.223 121.987 119.914 -0.251 0.000 2.409 28 V HA 0.653 4.773 4.120 0.000 0.000 0.291 28 V C -0.518 175.460 176.094 -0.194 0.000 1.020 28 V CA -0.324 61.844 62.300 -0.220 0.000 0.848 28 V CB 1.206 32.883 31.823 -0.244 0.000 0.990 28 V HN 0.995 nan 8.190 nan 0.000 0.430 29 E N 3.719 123.843 120.200 -0.127 0.000 2.311 29 E HA 0.397 4.747 4.350 0.000 0.000 0.281 29 E C -0.184 176.403 176.600 -0.022 0.000 0.905 29 E CA -0.597 55.776 56.400 -0.045 0.000 0.778 29 E CB 1.774 31.476 29.700 0.003 0.000 1.240 29 E HN 0.379 nan 8.360 nan 0.000 0.410 30 I N 2.517 123.094 120.570 0.012 0.000 2.439 30 I HA 0.028 4.198 4.170 0.000 0.000 0.251 30 I C 0.341 176.473 176.117 0.025 0.000 1.139 30 I CA 0.981 62.291 61.300 0.017 0.000 1.438 30 I CB -0.003 38.025 38.000 0.046 0.000 1.085 30 I HN 0.631 nan 8.210 nan 0.000 0.427 31 D N 0.452 120.882 120.400 0.050 0.000 2.312 31 D HA -0.047 4.594 4.640 0.000 0.000 0.252 31 D C 0.882 177.186 176.300 0.007 0.000 1.150 31 D CA -0.039 53.991 54.000 0.051 0.000 0.870 31 D CB 1.225 42.084 40.800 0.099 0.000 1.153 31 D HN 0.326 nan 8.370 nan 0.000 0.457 32 Q N 3.644 123.401 119.800 -0.071 0.000 2.084 32 Q HA -0.207 4.134 4.340 0.000 0.000 0.202 32 Q C 1.262 177.153 176.000 -0.183 0.000 0.978 32 Q CA 1.273 56.980 55.803 -0.159 0.000 0.844 32 Q CB 0.136 28.717 28.738 -0.263 0.000 0.898 32 Q HN 0.645 nan 8.270 nan 0.000 0.426 33 H N -0.406 118.633 119.070 -0.053 0.000 2.357 33 H HA -0.052 4.504 4.556 0.000 0.000 0.301 33 H C 2.025 177.361 175.328 0.012 0.000 1.082 33 H CA 1.356 57.353 56.048 -0.086 0.000 1.342 33 H CB -0.238 29.315 29.762 -0.347 0.000 1.389 33 H HN 0.437 nan 8.280 nan 0.000 0.511 34 A N 1.234 124.148 122.820 0.157 0.000 1.877 34 A HA -0.123 4.197 4.320 0.000 0.000 0.216 34 A C 2.555 180.243 177.584 0.173 0.000 1.186 34 A CA 1.321 53.463 52.037 0.175 0.000 0.620 34 A CB -0.819 18.281 19.000 0.166 0.000 0.822 34 A HN 0.370 nan 8.150 nan 0.000 0.443 35 I N -0.482 120.152 120.570 0.106 0.000 2.439 35 I HA -0.202 3.969 4.170 0.000 0.000 0.251 35 I C 1.796 177.927 176.117 0.024 0.000 1.139 35 I CA 1.072 62.427 61.300 0.091 0.000 1.438 35 I CB -0.194 37.827 38.000 0.036 0.000 1.085 35 I HN 0.272 nan 8.210 nan 0.000 0.427 36 N N 0.423 119.125 118.700 0.004 0.000 2.120 36 N HA -0.153 4.587 4.740 0.000 0.000 0.188 36 N C 1.709 177.216 175.510 -0.004 0.000 1.024 36 N CA 1.887 54.919 53.050 -0.029 0.000 0.852 36 N CB -0.615 37.872 38.487 -0.001 0.000 1.003 36 N HN 0.297 nan 8.380 nan 0.000 0.424 37 T N 0.200 114.800 114.554 0.076 0.000 2.821 37 T HA -0.138 4.212 4.350 0.000 0.000 0.267 37 T C 1.677 176.417 174.700 0.066 0.000 1.046 37 T CA 0.859 62.992 62.100 0.055 0.000 1.139 37 T CB -0.263 68.679 68.868 0.122 0.000 0.871 37 T HN 0.362 nan 8.240 nan 0.000 0.454 38 H N 1.330 120.463 119.070 0.105 0.000 2.353 38 H HA 0.015 4.571 4.556 0.000 0.000 0.300 38 H C 2.381 177.817 175.328 0.179 0.000 1.090 38 H CA 1.714 57.925 56.048 0.272 0.000 1.327 38 H CB -0.298 29.642 29.762 0.296 0.000 1.383 38 H HN 0.360 nan 8.280 nan 0.000 0.508 39 A N 1.213 123.962 122.820 -0.119 0.000 1.969 39 A HA -0.094 4.226 4.320 0.000 0.000 0.218 39 A C 2.503 180.033 177.584 -0.089 0.000 1.169 39 A CA 1.053 52.858 52.037 -0.388 0.000 0.635 39 A CB -0.446 18.164 19.000 -0.650 0.000 0.810 39 A HN 0.350 nan 8.150 nan 0.000 0.445 40 I N 0.725 121.231 120.570 -0.106 0.000 2.286 40 I HA -0.183 3.987 4.170 0.000 0.000 0.248 40 I C 1.638 177.636 176.117 -0.197 0.000 1.115 40 I CA 1.301 62.522 61.300 -0.132 0.000 1.392 40 I CB -1.229 36.676 38.000 -0.157 0.000 1.065 40 I HN 0.383 nan 8.210 nan 0.000 0.418 41 N N -0.311 118.210 118.700 -0.300 0.000 2.405 41 N HA 0.007 4.747 4.740 0.000 0.000 0.175 41 N C 0.068 175.209 175.510 -0.614 0.000 1.051 41 N CA 0.491 53.198 53.050 -0.572 0.000 0.899 41 N CB 0.426 38.249 38.487 -1.107 0.000 1.000 41 N HN 0.215 nan 8.380 nan 0.000 0.451 42 F N 1.016 120.950 119.950 -0.025 0.000 2.523 42 F HA 0.353 4.880 4.527 0.000 0.000 0.322 42 F C -1.703 174.223 175.800 0.211 0.000 1.361 42 F CA -1.743 56.328 58.000 0.119 0.000 1.151 42 F CB 1.578 40.685 39.000 0.179 0.000 1.391 42 F HN -0.127 nan 8.300 nan 0.000 0.566 43 P HA -0.106 nan 4.420 nan 0.000 0.230 43 P C 1.271 178.689 177.300 0.196 0.000 1.158 43 P CA 1.034 64.234 63.100 0.167 0.000 0.769 43 P CB 0.342 32.077 31.700 0.058 0.000 0.807 44 R N -0.717 119.908 120.500 0.209 0.000 2.362 44 R HA 0.260 4.600 4.340 0.000 0.000 0.227 44 R C 0.693 177.100 176.300 0.178 0.000 0.905 44 R CA 0.143 56.344 56.100 0.168 0.000 1.067 44 R CB -0.073 30.306 30.300 0.130 0.000 1.078 44 R HN 0.156 nan 8.270 nan 0.000 0.516 45 S N 1.099 116.938 115.700 0.231 0.000 2.601 45 S HA 0.322 4.792 4.470 0.000 0.000 0.271 45 S C 0.519 175.062 174.600 -0.094 0.000 1.305 45 S CA -0.477 57.767 58.200 0.074 0.000 1.022 45 S CB 1.215 64.442 63.200 0.045 0.000 0.940 45 S HN 0.087 nan 8.310 nan 0.000 0.525 46 L N 2.413 123.531 121.223 -0.175 0.000 2.417 46 L HA 0.325 4.665 4.340 0.000 0.000 0.268 46 L C -0.376 176.176 176.870 -0.531 0.000 1.158 46 L CA -0.138 54.560 54.840 -0.238 0.000 0.819 46 L CB 0.192 42.096 42.059 -0.258 0.000 1.112 46 L HN 0.681 nan 8.230 nan 0.000 0.458 47 H N 1.053 120.043 119.070 -0.134 0.000 2.589 47 H HA 0.459 5.015 4.556 0.000 0.000 0.335 47 H C -0.959 174.233 175.328 -0.226 0.000 1.019 47 H CA -0.460 55.494 56.048 -0.157 0.000 1.213 47 H CB 1.935 31.648 29.762 -0.080 0.000 1.472 47 H HN 0.167 nan 8.280 nan 0.000 0.508 48 V N 3.810 123.611 119.914 -0.188 0.000 2.376 48 V HA 0.163 4.283 4.120 0.000 0.000 0.287 48 V C -0.199 175.799 176.094 -0.160 0.000 1.015 48 V CA -0.737 61.406 62.300 -0.263 0.000 0.834 48 V CB 1.497 33.104 31.823 -0.361 0.000 1.001 48 V HN 0.762 nan 8.190 nan 0.000 0.428 49 Q N 3.884 123.608 119.800 -0.127 0.000 2.472 49 Q HA 0.433 4.773 4.340 0.000 0.000 0.227 49 Q C -0.674 175.277 176.000 -0.082 0.000 1.156 49 Q CA -0.006 55.746 55.803 -0.085 0.000 0.924 49 Q CB 0.594 29.292 28.738 -0.066 0.000 1.354 49 Q HN 0.752 nan 8.270 nan 0.000 0.525 50 E N 2.173 122.325 120.200 -0.080 0.000 2.372 50 E HA 0.155 4.505 4.350 0.000 0.000 0.279 50 E C -1.891 174.666 176.600 -0.072 0.000 0.946 50 E CA -0.683 55.678 56.400 -0.065 0.000 0.769 50 E CB 1.378 31.047 29.700 -0.051 0.000 1.230 50 E HN 0.496 nan 8.360 nan 0.000 0.442 51 D N 2.491 122.861 120.400 -0.049 0.000 2.371 51 D HA 0.012 4.652 4.640 0.000 0.000 0.256 51 D C 1.341 177.579 176.300 -0.104 0.000 1.193 51 D CA 0.190 54.162 54.000 -0.045 0.000 0.881 51 D CB 1.283 42.069 40.800 -0.024 0.000 1.143 51 D HN 0.366 nan 8.370 nan 0.000 0.473 52 V N 2.353 122.180 119.914 -0.144 0.000 2.913 52 V HA -0.169 3.951 4.120 0.000 0.000 0.260 52 V C 1.960 177.891 176.094 -0.271 0.000 1.098 52 V CA 1.803 63.978 62.300 -0.207 0.000 1.121 52 V CB -0.855 30.800 31.823 -0.279 0.000 0.714 52 V HN 0.556 nan 8.190 nan 0.000 0.487 53 S N 0.596 116.083 115.700 -0.354 0.000 2.469 53 S HA 0.006 4.476 4.470 0.000 0.000 0.238 53 S C 1.637 176.014 174.600 -0.372 0.000 0.998 53 S CA 1.593 59.363 58.200 -0.717 0.000 0.957 53 S CB -0.748 62.164 63.200 -0.480 0.000 0.764 53 S HN 0.657 nan 8.310 nan 0.000 0.514 54 L N 0.647 121.747 121.223 -0.205 0.000 2.628 54 L HA 0.437 4.778 4.340 0.000 0.000 0.229 54 L C 0.009 176.813 176.870 -0.110 0.000 1.137 54 L CA -0.076 54.693 54.840 -0.118 0.000 0.909 54 L CB -0.100 41.920 42.059 -0.064 0.000 1.137 54 L HN 0.271 nan 8.230 nan 0.000 0.470 55 L N 0.422 121.556 121.223 -0.148 0.000 2.330 55 L HA 0.461 4.801 4.340 0.000 0.000 0.271 55 L C -0.577 176.203 176.870 -0.149 0.000 1.013 55 L CA -0.684 54.065 54.840 -0.152 0.000 0.816 55 L CB 1.727 43.700 42.059 -0.143 0.000 1.287 55 L HN 0.158 nan 8.230 nan 0.000 0.435 56 N N 0.302 118.901 118.700 -0.167 0.000 2.972 56 N HA 0.443 5.183 4.740 0.000 0.000 0.262 56 N C 0.034 175.449 175.510 -0.159 0.000 1.478 56 N CA -0.290 52.679 53.050 -0.134 0.000 0.841 56 N CB 1.110 39.538 38.487 -0.099 0.000 1.512 56 N HN 0.455 nan 8.380 nan 0.000 0.548 57 A N -0.293 122.455 122.820 -0.121 0.000 1.908 57 A HA -0.153 4.167 4.320 0.000 0.000 0.218 57 A C 1.639 179.149 177.584 -0.123 0.000 1.181 57 A CA 1.449 53.419 52.037 -0.111 0.000 0.627 57 A CB -0.773 18.180 19.000 -0.078 0.000 0.818 57 A HN 0.696 nan 8.150 nan 0.000 0.445 58 E N -0.175 119.951 120.200 -0.122 0.000 2.106 58 E HA -0.094 4.256 4.350 0.000 0.000 0.192 58 E C 1.983 178.465 176.600 -0.196 0.000 0.984 58 E CA 0.821 57.148 56.400 -0.121 0.000 0.806 58 E CB -0.321 29.323 29.700 -0.092 0.000 0.750 58 E HN 0.733 nan 8.360 nan 0.000 0.458 59 I N 0.660 121.063 120.570 -0.279 0.000 2.179 59 I HA -0.260 3.910 4.170 0.000 0.000 0.242 59 I C 2.394 178.010 176.117 -0.834 0.000 1.088 59 I CA 0.866 61.871 61.300 -0.491 0.000 1.357 59 I CB -0.224 37.499 38.000 -0.462 0.000 1.051 59 I HN 0.042 nan 8.210 nan 0.000 0.409 60 I N 0.739 120.934 120.570 -0.625 0.000 2.208 60 I HA -0.313 3.858 4.170 0.000 0.000 0.245 60 I C 2.425 178.456 176.117 -0.143 0.000 1.097 60 I CA 1.574 62.582 61.300 -0.486 0.000 1.363 60 I CB -0.324 37.567 38.000 -0.181 0.000 1.051 60 I HN 0.153 nan 8.210 nan 0.000 0.413 61 K N 0.643 121.008 120.400 -0.058 0.000 2.097 61 K HA -0.107 4.213 4.320 0.000 0.000 0.206 61 K C 2.165 178.803 176.600 0.065 0.000 1.049 61 K CA 1.353 57.689 56.287 0.080 0.000 0.933 61 K CB -0.503 32.004 32.500 0.013 0.000 0.717 61 K HN 0.444 nan 8.250 nan 0.000 0.442 62 G N 0.850 109.608 108.800 -0.071 0.000 2.422 62 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 62 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 62 G C 1.156 176.102 174.900 0.077 0.000 1.146 62 G CA 0.567 45.645 45.100 -0.037 0.000 0.769 62 G HN 0.109 nan 8.290 nan 0.000 0.547 63 F N 0.266 120.167 119.950 -0.081 0.000 2.134 63 F HA 0.143 4.670 4.527 0.000 0.000 0.299 63 F C 2.291 177.977 175.800 -0.190 0.000 1.097 63 F CA -0.013 57.872 58.000 -0.192 0.000 1.264 63 F CB -1.024 37.755 39.000 -0.369 0.000 1.001 63 F HN 0.085 nan 8.300 nan 0.000 0.479 64 F N 0.045 120.091 119.950 0.160 0.000 2.234 64 F HA -0.034 4.493 4.527 0.000 0.000 0.296 64 F C 1.609 177.440 175.800 0.051 0.000 1.089 64 F CA 0.914 58.961 58.000 0.080 0.000 1.343 64 F CB -0.500 38.526 39.000 0.044 0.000 1.040 64 F HN -0.101 nan 8.300 nan 0.000 0.498 65 K N -0.434 120.104 120.400 0.229 0.000 3.529 65 K HA -0.272 4.048 4.320 0.000 0.000 0.313 65 K C -0.262 176.399 176.600 0.102 0.000 1.316 65 K CA 1.113 57.476 56.287 0.128 0.000 0.988 65 K CB -2.028 30.531 32.500 0.098 0.000 1.252 65 K HN 0.505 nan 8.250 nan 0.000 0.438 66 N N -0.186 118.584 118.700 0.117 0.000 2.451 66 N HA 0.090 4.830 4.740 0.000 0.000 0.271 66 N C -0.857 174.660 175.510 0.012 0.000 1.410 66 N CA -0.081 53.004 53.050 0.059 0.000 0.884 66 N CB 0.361 38.887 38.487 0.065 0.000 1.332 66 N HN -0.021 nan 8.380 nan 0.000 0.498 67 D N 0.200 120.607 120.400 0.012 0.000 2.737 67 D HA -0.241 4.399 4.640 0.000 0.000 0.233 67 D C -0.163 176.085 176.300 -0.087 0.000 1.155 67 D CA 0.662 54.647 54.000 -0.025 0.000 0.667 67 D CB -1.156 39.633 40.800 -0.019 0.000 1.060 67 D HN 0.525 nan 8.370 nan 0.000 0.427 68 M N 0.801 120.297 119.600 -0.174 0.000 2.336 68 M HA 0.081 4.561 4.480 0.000 0.000 0.371 68 M C -2.163 173.971 176.300 -0.276 0.000 1.542 68 M CA -0.318 54.772 55.300 -0.351 0.000 0.959 68 M CB 0.474 32.507 32.600 -0.946 0.000 2.033 68 M HN -0.213 nan 8.290 nan 0.000 0.472 69 P HA 0.214 nan 4.420 nan 0.000 0.276 69 P C -1.032 176.181 177.300 -0.145 0.000 1.253 69 P CA 0.286 63.314 63.100 -0.120 0.000 0.766 69 P CB 0.086 31.748 31.700 -0.064 0.000 0.845 70 I N 3.543 124.038 120.570 -0.126 0.000 2.310 70 I HA 0.114 4.284 4.170 0.000 0.000 0.287 70 I C 1.005 177.075 176.117 -0.078 0.000 1.073 70 I CA -0.002 61.225 61.300 -0.121 0.000 1.216 70 I CB 0.714 38.642 38.000 -0.119 0.000 1.415 70 I HN 0.262 nan 8.210 nan 0.000 0.480 71 D N 4.463 124.841 120.400 -0.037 0.000 2.162 71 D HA 0.046 4.686 4.640 0.000 0.000 0.203 71 D C 0.985 177.210 176.300 -0.125 0.000 0.967 71 D CA 0.692 54.713 54.000 0.034 0.000 0.840 71 D CB 0.489 41.396 40.800 0.178 0.000 0.972 71 D HN 0.595 nan 8.370 nan 0.000 0.482 72 G N 0.138 108.723 108.800 -0.358 0.000 2.638 72 G HA2 0.584 4.544 3.960 0.000 0.000 0.302 72 G HA3 0.584 4.544 3.960 0.000 0.000 0.302 72 G C -1.093 173.420 174.900 -0.645 0.000 1.365 72 G CA -0.546 43.910 45.100 -1.072 0.000 0.987 72 G HN -0.029 nan 8.290 nan 0.000 0.495 73 I N 2.768 122.984 120.570 -0.590 0.000 2.362 73 I HA 0.429 4.600 4.170 0.000 0.000 0.289 73 I C 0.118 176.132 176.117 -0.171 0.000 0.994 73 I CA -0.744 60.347 61.300 -0.348 0.000 1.158 73 I CB 1.498 39.254 38.000 -0.408 0.000 1.315 73 I HN 0.481 nan 8.210 nan 0.000 0.451 74 I N 3.067 123.623 120.570 -0.024 0.000 2.846 74 I HA 1.061 5.232 4.170 0.000 0.000 0.307 74 I C -0.075 176.219 176.117 0.296 0.000 1.053 74 I CA -0.416 60.987 61.300 0.173 0.000 1.050 74 I CB 2.284 40.347 38.000 0.105 0.000 1.239 74 I HN 0.628 nan 8.210 nan 0.000 0.439 75 G N 1.951 110.919 108.800 0.280 0.000 2.315 75 G HA2 0.468 4.428 3.960 0.000 0.000 0.294 75 G HA3 0.468 4.428 3.960 0.000 0.000 0.294 75 G C -1.248 173.635 174.900 -0.028 0.000 1.300 75 G CA -0.312 44.923 45.100 0.226 0.000 0.843 75 G HN 1.002 nan 8.290 nan 0.000 0.527 76 G N 1.449 110.253 108.800 0.006 0.000 3.205 76 G HA2 0.661 4.621 3.960 0.000 0.000 0.343 76 G HA3 0.661 4.621 3.960 0.000 0.000 0.343 76 G C -2.409 172.207 174.900 -0.474 0.000 1.305 76 G CA -1.197 43.788 45.100 -0.191 0.000 1.120 76 G HN 0.451 nan 8.290 nan 0.000 0.472 77 P HA 0.186 nan 4.420 nan 0.000 0.267 77 P C -2.665 174.303 177.300 -0.554 0.000 1.205 77 P CA -1.151 61.423 63.100 -0.877 0.000 0.765 77 P CB 1.398 32.608 31.700 -0.816 0.000 0.828 78 P HA 0.200 nan 4.420 nan 0.000 0.274 78 P C -0.473 176.710 177.300 -0.195 0.000 1.246 78 P CA -0.166 62.729 63.100 -0.343 0.000 0.795 78 P CB 0.586 32.100 31.700 -0.310 0.000 1.006 79 C N 1.497 120.655 119.300 -0.236 0.000 2.985 79 C HA 0.220 4.681 4.460 0.000 0.000 0.332 79 C C 1.807 176.589 174.990 -0.346 0.000 1.164 79 C CA -0.224 58.561 59.018 -0.390 0.000 1.347 79 C CB 0.672 28.102 27.740 -0.516 0.000 1.764 79 C HN 0.796 nan 8.230 nan 0.000 0.489 80 Q N 3.078 122.635 119.800 -0.405 0.000 2.112 80 Q HA 0.101 4.441 4.340 0.000 0.000 0.206 80 Q C 1.346 177.274 176.000 -0.121 0.000 0.987 80 Q CA 2.799 58.484 55.803 -0.196 0.000 0.858 80 Q CB -0.330 28.364 28.738 -0.073 0.000 0.905 80 Q HN 1.577 nan 8.270 nan 0.000 0.420 81 G N -0.308 108.334 108.800 -0.264 0.000 2.574 81 G HA2 -0.357 3.603 3.960 0.000 0.000 0.286 81 G HA3 -0.357 3.603 3.960 0.000 0.000 0.286 81 G C 0.159 175.062 174.900 0.005 0.000 1.212 81 G CA 0.307 45.314 45.100 -0.155 0.000 0.979 81 G HN 0.397 nan 8.290 nan 0.000 0.557 82 F N 3.067 123.077 119.950 0.100 0.000 2.802 82 F HA 0.310 4.837 4.527 0.001 0.000 0.300 82 F C 2.163 177.995 175.800 0.053 0.000 1.168 82 F CA 0.724 58.767 58.000 0.071 0.000 1.433 82 F CB -0.174 38.854 39.000 0.046 0.000 1.115 82 F HN 0.311 nan 8.300 nan 0.000 0.582 92 D N 1.084 121.498 120.400 0.023 0.000 2.149 92 D HA -0.096 4.544 4.640 0.000 0.000 0.201 92 D C 1.907 178.219 176.300 0.020 0.000 0.972 92 D CA 2.211 56.224 54.000 0.021 0.000 0.835 92 D CB 0.210 41.026 40.800 0.027 0.000 0.966 92 D HN 0.213 nan 8.370 nan 0.000 0.476 93 S N -0.408 115.311 115.700 0.032 0.000 2.423 93 S HA -0.125 4.345 4.470 0.000 0.000 0.231 93 S C 1.998 176.629 174.600 0.051 0.000 1.014 93 S CA 0.328 58.560 58.200 0.053 0.000 0.965 93 S CB -0.361 62.876 63.200 0.061 0.000 0.785 93 S HN 0.230 nan 8.310 nan 0.000 0.495 94 R N 1.678 122.184 120.500 0.011 0.000 2.096 94 R HA 0.034 4.374 4.340 0.000 0.000 0.235 94 R C 1.963 178.235 176.300 -0.047 0.000 1.127 94 R CA 1.500 57.582 56.100 -0.030 0.000 0.968 94 R CB -0.488 29.767 30.300 -0.074 0.000 0.861 94 R HN 0.445 nan 8.270 nan 0.000 0.440 95 N N 0.904 119.562 118.700 -0.070 0.000 2.188 95 N HA -0.159 4.581 4.740 0.000 0.000 0.184 95 N C 1.691 177.205 175.510 0.008 0.000 1.018 95 N CA 1.202 54.202 53.050 -0.084 0.000 0.858 95 N CB -0.133 38.293 38.487 -0.102 0.000 0.989 95 N HN 0.344 nan 8.380 nan 0.000 0.426 96 Q N 0.455 120.271 119.800 0.026 0.000 2.050 96 Q HA 0.034 4.375 4.340 0.000 0.000 0.202 96 Q C 2.165 178.216 176.000 0.085 0.000 0.980 96 Q CA 0.898 56.714 55.803 0.021 0.000 0.840 96 Q CB -0.135 28.653 28.738 0.083 0.000 0.898 96 Q HN 0.321 nan 8.270 nan 0.000 0.424 97 L N -0.662 120.683 121.223 0.203 0.000 2.079 97 L HA -0.225 4.115 4.340 0.000 0.000 0.210 97 L C 2.246 179.248 176.870 0.221 0.000 1.081 97 L CA 1.136 56.165 54.840 0.315 0.000 0.752 97 L CB -0.518 41.688 42.059 0.246 0.000 0.896 97 L HN 0.303 nan 8.230 nan 0.000 0.433 98 Y N 0.193 120.471 120.300 -0.036 0.000 2.114 98 Y HA -0.334 4.216 4.550 0.000 0.000 0.282 98 Y C 2.671 178.639 175.900 0.112 0.000 1.165 98 Y CA 1.766 59.837 58.100 -0.048 0.000 1.148 98 Y CB -0.022 38.354 38.460 -0.140 0.000 0.972 98 Y HN 0.049 nan 8.280 nan 0.000 0.504 99 M N -0.726 118.961 119.600 0.145 0.000 2.229 99 M HA -0.210 4.270 4.480 0.000 0.000 0.264 99 M C 1.993 178.283 176.300 -0.017 0.000 1.063 99 M CA 1.555 56.880 55.300 0.042 0.000 1.114 99 M CB -1.299 31.262 32.600 -0.066 0.000 1.387 99 M HN 0.417 nan 8.290 nan 0.000 0.420 100 H N -1.497 117.638 119.070 0.108 0.000 2.423 100 H HA -0.100 4.456 4.556 0.000 0.000 0.297 100 H C 1.979 177.327 175.328 0.033 0.000 1.075 100 H CA 1.206 57.297 56.048 0.071 0.000 1.342 100 H CB -0.663 29.160 29.762 0.102 0.000 1.395 100 H HN 0.340 nan 8.280 nan 0.000 0.530 101 F N 1.052 121.018 119.950 0.028 0.000 2.069 101 F HA -0.308 4.219 4.527 0.001 0.000 0.298 101 F C 2.040 177.584 175.800 -0.427 0.000 1.113 101 F CA 1.527 59.408 58.000 -0.198 0.000 1.214 101 F CB -0.516 38.255 39.000 -0.382 0.000 0.978 101 F HN -0.006 nan 8.300 nan 0.000 0.474 102 Y N -0.006 120.217 120.300 -0.128 0.000 2.373 102 Y HA -0.072 4.478 4.550 0.000 0.000 0.293 102 Y C 2.641 178.387 175.900 -0.257 0.000 1.129 102 Y CA 1.444 59.364 58.100 -0.301 0.000 1.226 102 Y CB -0.680 37.605 38.460 -0.292 0.000 1.000 102 Y HN 0.030 nan 8.280 nan 0.000 0.549 103 R N 0.584 121.062 120.500 -0.036 0.000 2.073 103 R HA -0.168 4.172 4.340 0.000 0.000 0.234 103 R C 1.898 178.137 176.300 -0.103 0.000 1.134 103 R CA 1.585 57.663 56.100 -0.036 0.000 0.952 103 R CB -0.537 29.781 30.300 0.030 0.000 0.850 103 R HN 0.356 nan 8.270 nan 0.000 0.433 104 L N 0.301 121.419 121.223 -0.174 0.000 2.046 104 L HA -0.156 4.185 4.340 0.000 0.000 0.208 104 L C 2.485 179.178 176.870 -0.294 0.000 1.077 104 L CA 0.892 55.592 54.840 -0.234 0.000 0.747 104 L CB -0.333 41.553 42.059 -0.288 0.000 0.896 104 L HN 0.097 nan 8.230 nan 0.000 0.432 105 V N -1.008 118.639 119.914 -0.446 0.000 2.332 105 V HA -0.322 3.798 4.120 0.000 0.000 0.248 105 V C 2.698 178.693 176.094 -0.165 0.000 1.055 105 V CA 2.103 64.153 62.300 -0.416 0.000 1.038 105 V CB -0.369 31.044 31.823 -0.683 0.000 0.651 105 V HN 0.455 nan 8.190 nan 0.000 0.450 106 S N -0.721 114.908 115.700 -0.118 0.000 2.368 106 S HA -0.216 4.254 4.470 0.000 0.000 0.224 106 S C 1.963 176.565 174.600 0.003 0.000 1.029 106 S CA 1.868 60.070 58.200 0.004 0.000 0.988 106 S CB -0.201 62.995 63.200 -0.006 0.000 0.838 106 S HN 0.729 nan 8.310 nan 0.000 0.462 107 E N 0.228 120.403 120.200 -0.042 0.000 2.106 107 E HA -0.023 4.328 4.350 0.000 0.000 0.192 107 E C 1.969 178.544 176.600 -0.041 0.000 0.984 107 E CA 1.078 57.454 56.400 -0.041 0.000 0.806 107 E CB -0.132 29.533 29.700 -0.059 0.000 0.750 107 E HN 0.470 nan 8.360 nan 0.000 0.458 108 L N 0.387 121.573 121.223 -0.061 0.000 2.446 108 L HA -0.011 4.330 4.340 0.000 0.000 0.219 108 L C 0.209 177.071 176.870 -0.013 0.000 1.116 108 L CA 0.048 54.855 54.840 -0.055 0.000 0.844 108 L CB 0.162 42.165 42.059 -0.094 0.000 0.970 108 L HN 0.037 nan 8.230 nan 0.000 0.457 109 Q N -0.267 119.559 119.800 0.043 0.000 2.443 109 Q HA -0.154 4.186 4.340 0.000 0.000 0.337 109 Q C -2.121 173.956 176.000 0.128 0.000 1.401 109 Q CA 0.332 56.213 55.803 0.131 0.000 0.943 109 Q CB -1.677 27.092 28.738 0.052 0.000 1.177 109 Q HN 0.333 nan 8.270 nan 0.000 0.394 110 P HA 0.042 nan 4.420 nan 0.000 0.273 110 P C 1.264 178.683 177.300 0.199 0.000 1.250 110 P CA -0.382 62.755 63.100 0.061 0.000 0.793 110 P CB 0.609 32.249 31.700 -0.100 0.000 1.011 111 L N -0.272 121.044 121.223 0.155 0.000 2.131 111 L HA -0.064 4.276 4.340 0.000 0.000 0.210 111 L C 1.202 178.331 176.870 0.431 0.000 1.092 111 L CA 1.659 56.653 54.840 0.257 0.000 0.759 111 L CB -0.665 41.555 42.059 0.268 0.000 0.903 111 L HN 0.474 nan 8.230 nan 0.000 0.435 112 F N -1.628 118.440 119.950 0.197 0.000 2.686 112 F HA 0.594 5.121 4.527 0.000 0.000 0.311 112 F C -0.925 174.925 175.800 0.083 0.000 1.128 112 F CA -2.028 56.050 58.000 0.131 0.000 0.946 112 F CB 1.170 40.205 39.000 0.058 0.000 1.336 112 F HN -0.138 nan 8.300 nan 0.000 0.457 113 F N 1.804 121.762 119.950 0.014 0.000 2.577 113 F HA 0.872 5.399 4.527 0.000 0.000 0.318 113 F C -1.998 173.952 175.800 0.250 0.000 1.065 113 F CA -1.624 56.320 58.000 -0.094 0.000 0.929 113 F CB 1.953 40.831 39.000 -0.203 0.000 1.237 113 F HN 0.801 nan 8.300 nan 0.000 0.468 114 L N 2.987 124.479 121.223 0.448 0.000 2.439 114 L HA 0.898 5.238 4.340 0.000 0.000 0.270 114 L C -1.391 175.743 176.870 0.441 0.000 0.972 114 L CA -0.611 54.478 54.840 0.416 0.000 0.836 114 L CB 1.537 43.819 42.059 0.372 0.000 1.255 114 L HN 1.097 nan 8.230 nan 0.000 0.404 115 A N 3.570 126.635 122.820 0.409 0.000 2.337 115 A HA 0.766 5.087 4.320 0.000 0.000 0.329 115 A C -1.046 176.615 177.584 0.127 0.000 1.146 115 A CA -0.529 51.547 52.037 0.066 0.000 0.800 115 A CB 1.427 20.338 19.000 -0.147 0.000 1.220 115 A HN 0.742 nan 8.150 nan 0.000 0.472 116 E N 1.446 121.598 120.200 -0.080 0.000 2.212 116 E HA 0.681 5.031 4.350 0.000 0.000 0.268 116 E C -1.064 175.445 176.600 -0.151 0.000 0.902 116 E CA -0.600 55.622 56.400 -0.297 0.000 0.779 116 E CB 1.231 30.634 29.700 -0.495 0.000 1.172 116 E HN 0.510 nan 8.360 nan 0.000 0.409 117 N N 0.478 119.129 118.700 -0.082 0.000 2.329 117 N HA 0.491 5.231 4.740 0.000 0.000 0.282 117 N C -1.279 174.253 175.510 0.036 0.000 1.198 117 N CA -0.910 52.157 53.050 0.028 0.000 0.790 117 N CB 2.135 40.741 38.487 0.198 0.000 1.579 117 N HN 0.529 nan 8.380 nan 0.000 0.475 118 V N -0.901 119.026 119.914 0.022 0.000 2.904 118 V HA 0.657 4.777 4.120 0.000 0.000 0.305 118 V C -2.272 173.915 176.094 0.155 0.000 1.067 118 V CA -1.910 60.423 62.300 0.054 0.000 1.044 118 V CB 0.383 32.220 31.823 0.024 0.000 1.050 118 V HN 0.517 nan 8.190 nan 0.000 0.475 119 P HA 0.313 nan 4.420 nan 0.000 0.264 119 P C 0.904 178.184 177.300 -0.035 0.000 1.179 119 P CA 1.780 65.047 63.100 0.279 0.000 0.763 119 P CB 0.579 32.466 31.700 0.311 0.000 0.806 120 G N 2.097 110.674 108.800 -0.372 0.000 2.617 120 G HA2 -0.240 3.720 3.960 0.000 0.000 0.197 120 G HA3 -0.240 3.720 3.960 0.000 0.000 0.197 120 G C 0.821 175.489 174.900 -0.386 0.000 1.017 120 G CA 0.227 44.732 45.100 -0.992 0.000 0.713 120 G HN 0.527 nan 8.290 nan 0.000 0.481 121 I N 1.845 122.272 120.570 -0.238 0.000 2.361 121 I HA 0.106 4.276 4.170 0.000 0.000 0.251 121 I C 2.185 178.208 176.117 -0.157 0.000 1.133 121 I CA 1.778 62.939 61.300 -0.232 0.000 1.413 121 I CB -0.201 37.689 38.000 -0.184 0.000 1.073 121 I HN 0.258 nan 8.210 nan 0.000 0.424 122 M N 0.294 119.790 119.600 -0.174 0.000 2.618 122 M HA 0.096 4.576 4.480 0.000 0.000 0.240 122 M C 0.600 176.859 176.300 -0.067 0.000 1.123 122 M CA 0.287 55.508 55.300 -0.131 0.000 1.060 122 M CB -1.396 31.117 32.600 -0.145 0.000 1.535 122 M HN 0.301 nan 8.290 nan 0.000 0.507 123 Q N 0.738 120.500 119.800 -0.063 0.000 2.395 123 Q HA -0.045 4.295 4.340 0.000 0.000 0.271 123 Q C 1.084 176.973 176.000 -0.184 0.000 1.026 123 Q CA -0.128 55.596 55.803 -0.132 0.000 0.900 123 Q CB 0.885 29.476 28.738 -0.245 0.000 1.266 123 Q HN 0.117 nan 8.270 nan 0.000 0.430 124 E N 2.126 122.227 120.200 -0.165 0.000 2.130 124 E HA -0.230 4.121 4.350 0.000 0.000 0.196 124 E C 1.582 178.055 176.600 -0.211 0.000 0.998 124 E CA 1.592 57.903 56.400 -0.149 0.000 0.806 124 E CB -0.014 29.620 29.700 -0.109 0.000 0.738 124 E HN 0.593 nan 8.360 nan 0.000 0.459 125 K N -0.669 119.518 120.400 -0.354 0.000 2.442 125 K HA -0.114 4.207 4.320 0.000 0.000 0.198 125 K C 1.001 177.341 176.600 -0.434 0.000 1.042 125 K CA 1.087 57.121 56.287 -0.422 0.000 0.958 125 K CB -0.175 32.000 32.500 -0.541 0.000 0.766 125 K HN 0.098 nan 8.250 nan 0.000 0.474 126 Y N 1.171 121.377 120.300 -0.157 0.000 2.467 126 Y HA 0.159 4.710 4.550 0.000 0.000 0.250 126 Y C 2.241 178.019 175.900 -0.203 0.000 1.155 126 Y CA -0.425 57.548 58.100 -0.213 0.000 1.249 126 Y CB 0.243 38.521 38.460 -0.303 0.000 1.146 126 Y HN 0.237 nan 8.280 nan 0.000 0.524 127 S N -0.729 114.936 115.700 -0.058 0.000 2.400 127 S HA -0.154 4.316 4.470 0.000 0.000 0.232 127 S C 2.372 176.931 174.600 -0.069 0.000 1.025 127 S CA 1.295 59.450 58.200 -0.076 0.000 0.993 127 S CB -0.971 62.178 63.200 -0.084 0.000 0.808 127 S HN 0.433 nan 8.310 nan 0.000 0.478 128 G N 2.955 111.722 108.800 -0.054 0.000 2.459 128 G HA2 -0.164 3.796 3.960 0.000 0.000 0.217 128 G HA3 -0.164 3.796 3.960 0.000 0.000 0.217 128 G C 1.531 176.409 174.900 -0.037 0.000 1.183 128 G CA 1.134 46.208 45.100 -0.043 0.000 0.776 128 G HN 0.810 nan 8.290 nan 0.000 0.552 129 I N -1.894 118.653 120.570 -0.037 0.000 2.439 129 I HA 0.060 4.230 4.170 0.000 0.000 0.251 129 I C 2.661 178.754 176.117 -0.039 0.000 1.139 129 I CA 0.901 62.176 61.300 -0.040 0.000 1.438 129 I CB -0.248 37.709 38.000 -0.071 0.000 1.085 129 I HN -0.026 nan 8.210 nan 0.000 0.427 130 R N 1.315 121.754 120.500 -0.101 0.000 2.092 130 R HA -0.125 4.215 4.340 0.000 0.000 0.231 130 R C 2.300 178.570 176.300 -0.051 0.000 1.119 130 R CA 1.580 57.625 56.100 -0.091 0.000 0.970 130 R CB -0.771 29.433 30.300 -0.160 0.000 0.864 130 R HN 0.600 nan 8.270 nan 0.000 0.440 131 N N 1.681 120.347 118.700 -0.057 0.000 2.058 131 N HA -0.215 4.526 4.740 0.000 0.000 0.191 131 N C 1.679 177.195 175.510 0.011 0.000 1.037 131 N CA 1.432 54.453 53.050 -0.048 0.000 0.848 131 N CB 0.015 38.458 38.487 -0.073 0.000 1.021 131 N HN 0.142 nan 8.380 nan 0.000 0.422 132 K N 0.297 120.693 120.400 -0.007 0.000 2.063 132 K HA -0.088 4.232 4.320 0.000 0.000 0.208 132 K C 1.975 178.567 176.600 -0.015 0.000 1.048 132 K CA 1.329 57.616 56.287 -0.001 0.000 0.928 132 K CB -0.153 32.344 32.500 -0.005 0.000 0.713 132 K HN 0.263 nan 8.250 nan 0.000 0.442 133 A N 0.339 123.121 122.820 -0.064 0.000 1.929 133 A HA -0.125 4.195 4.320 0.000 0.000 0.216 133 A C 1.933 179.344 177.584 -0.290 0.000 1.176 133 A CA 0.956 52.844 52.037 -0.247 0.000 0.628 133 A CB -0.677 18.021 19.000 -0.503 0.000 0.816 133 A HN 0.446 nan 8.150 nan 0.000 0.444 134 F N 1.548 121.321 119.950 -0.295 0.000 2.134 134 F HA -0.207 4.320 4.527 0.000 0.000 0.299 134 F C 2.014 177.775 175.800 -0.066 0.000 1.097 134 F CA 1.963 59.864 58.000 -0.164 0.000 1.264 134 F CB -0.169 38.775 39.000 -0.093 0.000 1.001 134 F HN 0.212 nan 8.300 nan 0.000 0.479 135 N N 0.572 119.396 118.700 0.207 0.000 2.166 135 N HA -0.164 4.576 4.740 0.000 0.000 0.186 135 N C 2.005 177.555 175.510 0.066 0.000 1.019 135 N CA 1.290 54.426 53.050 0.142 0.000 0.856 135 N CB -0.578 37.963 38.487 0.089 0.000 0.993 135 N HN 0.355 nan 8.380 nan 0.000 0.426 136 L N 0.346 121.579 121.223 0.017 0.000 2.201 136 L HA -0.063 4.277 4.340 0.000 0.000 0.212 136 L C 1.754 178.644 176.870 0.032 0.000 1.105 136 L CA 0.741 55.589 54.840 0.013 0.000 0.775 136 L CB 0.012 42.068 42.059 -0.006 0.000 0.913 136 L HN 0.117 nan 8.230 nan 0.000 0.440 137 V N -6.490 113.430 119.914 0.010 0.000 3.612 137 V HA 0.099 4.219 4.120 0.000 0.000 0.268 137 V C 2.142 178.333 176.094 0.162 0.000 1.365 137 V CA 0.584 62.949 62.300 0.108 0.000 1.044 137 V CB 0.321 32.110 31.823 -0.057 0.000 0.820 137 V HN 0.323 nan 8.190 nan 0.000 0.444 138 S N 1.617 117.323 115.700 0.010 0.000 2.447 138 S HA 0.035 4.505 4.470 0.000 0.000 0.233 138 S C 2.002 176.647 174.600 0.075 0.000 1.006 138 S CA 1.275 59.464 58.200 -0.018 0.000 0.957 138 S CB -0.733 62.496 63.200 0.048 0.000 0.773 138 S HN 0.780 nan 8.310 nan 0.000 0.507 139 G N 1.782 110.631 108.800 0.081 0.000 2.418 139 G HA2 -0.150 3.810 3.960 0.000 0.000 0.217 139 G HA3 -0.150 3.810 3.960 0.000 0.000 0.217 139 G C 1.108 176.018 174.900 0.017 0.000 1.158 139 G CA 1.103 46.236 45.100 0.054 0.000 0.771 139 G HN 0.573 nan 8.290 nan 0.000 0.545 140 D N -1.738 118.668 120.400 0.010 0.000 2.417 140 D HA 0.167 4.807 4.640 0.000 0.000 0.207 140 D C -0.454 175.588 176.300 -0.430 0.000 1.075 140 D CA 0.055 53.939 54.000 -0.193 0.000 0.851 140 D CB 0.665 41.318 40.800 -0.245 0.000 0.976 140 D HN 0.303 nan 8.370 nan 0.000 0.505 141 Y N 0.990 121.323 120.300 0.056 0.000 2.446 141 Y HA 0.241 4.791 4.550 0.000 0.000 0.345 141 Y C 0.045 175.967 175.900 0.036 0.000 0.984 141 Y CA -1.120 57.028 58.100 0.079 0.000 1.058 141 Y CB 1.416 39.995 38.460 0.199 0.000 1.220 141 Y HN -0.328 nan 8.280 nan 0.000 0.455 142 D N 3.773 124.273 120.400 0.167 0.000 2.352 142 D HA 0.244 4.884 4.640 0.000 0.000 0.245 142 D C -0.370 176.001 176.300 0.118 0.000 1.224 142 D CA 0.362 54.434 54.000 0.120 0.000 0.879 142 D CB 0.603 41.460 40.800 0.095 0.000 1.057 142 D HN 0.385 nan 8.370 nan 0.000 0.491 143 I N 3.442 124.062 120.570 0.084 0.000 2.315 143 I HA 0.160 4.331 4.170 0.000 0.000 0.291 143 I C 0.599 176.799 176.117 0.137 0.000 1.006 143 I CA -0.638 60.699 61.300 0.061 0.000 1.265 143 I CB 0.993 38.902 38.000 -0.151 0.000 1.387 143 I HN 0.070 nan 8.210 nan 0.000 0.475 144 L N 4.965 126.262 121.223 0.124 0.000 2.418 144 L HA 0.283 4.624 4.340 0.000 0.000 0.265 144 L C 0.281 177.271 176.870 0.199 0.000 1.143 144 L CA -0.693 54.233 54.840 0.144 0.000 0.809 144 L CB 0.402 42.523 42.059 0.103 0.000 1.124 144 L HN 0.499 nan 8.230 nan 0.000 0.456 145 D N 1.383 121.892 120.400 0.181 0.000 2.400 145 D HA 0.136 4.776 4.640 0.000 0.000 0.238 145 D C -2.113 174.277 176.300 0.150 0.000 1.157 145 D CA -0.757 53.357 54.000 0.190 0.000 0.889 145 D CB 0.536 41.425 40.800 0.149 0.000 1.199 145 D HN 0.239 nan 8.370 nan 0.000 0.436 146 P HA 0.087 nan 4.420 nan 0.000 0.265 146 P C -0.351 176.958 177.300 0.015 0.000 1.193 146 P CA 0.290 63.385 63.100 -0.008 0.000 0.765 146 P CB 0.426 32.151 31.700 0.041 0.000 0.823 147 I N 3.421 123.959 120.570 -0.054 0.000 2.312 147 I HA 0.250 4.420 4.170 0.000 0.000 0.290 147 I C 0.751 176.878 176.117 0.017 0.000 1.008 147 I CA -0.500 60.798 61.300 -0.004 0.000 1.226 147 I CB 0.859 38.814 38.000 -0.075 0.000 1.371 147 I HN 0.174 nan 8.210 nan 0.000 0.468 148 K N 7.417 127.808 120.400 -0.015 0.000 2.339 148 K HA 0.604 4.925 4.320 0.000 0.000 0.264 148 K C -0.977 175.577 176.600 -0.077 0.000 0.986 148 K CA -0.549 55.627 56.287 -0.184 0.000 0.866 148 K CB 1.487 33.805 32.500 -0.304 0.000 1.103 148 K HN 0.505 nan 8.250 nan 0.000 0.441 149 V N 0.472 120.361 119.914 -0.042 0.000 2.864 149 V HA 0.590 4.710 4.120 0.000 0.000 0.314 149 V C -0.959 175.138 176.094 0.006 0.000 1.073 149 V CA -1.079 61.255 62.300 0.055 0.000 0.956 149 V CB 1.701 33.599 31.823 0.125 0.000 1.023 149 V HN 0.743 nan 8.190 nan 0.000 0.435 150 K N 2.056 122.474 120.400 0.030 0.000 2.235 150 K HA 0.732 5.052 4.320 0.000 0.000 0.266 150 K C 1.017 177.624 176.600 0.012 0.000 0.980 150 K CA -0.025 56.242 56.287 -0.033 0.000 0.849 150 K CB 1.764 34.210 32.500 -0.090 0.000 1.098 150 K HN 0.989 nan 8.250 nan 0.000 0.445 151 A N 2.546 125.351 122.820 -0.025 0.000 1.940 151 A HA -0.177 4.144 4.320 0.000 0.000 0.219 151 A C 1.817 179.375 177.584 -0.042 0.000 1.176 151 A CA 2.204 54.240 52.037 -0.002 0.000 0.631 151 A CB -0.656 18.323 19.000 -0.036 0.000 0.814 151 A HN 0.856 nan 8.150 nan 0.000 0.446 152 S N 0.120 115.690 115.700 -0.217 0.000 2.423 152 S HA -0.151 4.319 4.470 0.000 0.000 0.231 152 S C 1.164 175.568 174.600 -0.327 0.000 1.014 152 S CA 1.239 59.186 58.200 -0.422 0.000 0.965 152 S CB -0.451 62.136 63.200 -1.021 0.000 0.785 152 S HN 0.525 nan 8.310 nan 0.000 0.495 153 D N 0.727 120.976 120.400 -0.252 0.000 2.309 153 D HA -0.031 4.610 4.640 0.000 0.000 0.212 153 D C 0.590 176.598 176.300 -0.487 0.000 0.968 153 D CA 0.952 54.750 54.000 -0.337 0.000 0.882 153 D CB -0.275 40.313 40.800 -0.353 0.000 0.918 153 D HN 0.641 nan 8.370 nan 0.000 0.503 154 Y N -0.808 119.350 120.300 -0.236 0.000 2.485 154 Y HA 0.337 4.887 4.550 0.001 0.000 0.260 154 Y C 1.667 177.470 175.900 -0.160 0.000 1.173 154 Y CA -0.001 57.941 58.100 -0.263 0.000 1.252 154 Y CB 0.880 39.184 38.460 -0.260 0.000 1.123 154 Y HN -0.020 nan 8.280 nan 0.000 0.524 155 G N 0.191 108.968 108.800 -0.038 0.000 2.131 155 G HA2 -0.156 3.804 3.960 0.000 0.000 0.223 155 G HA3 -0.156 3.804 3.960 0.000 0.000 0.223 155 G C 0.153 175.079 174.900 0.043 0.000 0.990 155 G CA -0.118 44.979 45.100 -0.006 0.000 0.671 155 G HN 0.566 nan 8.290 nan 0.000 0.521 156 A N -0.057 122.777 122.820 0.023 0.000 2.304 156 A HA 0.802 5.123 4.320 0.000 0.000 0.301 156 A C -1.302 176.281 177.584 -0.001 0.000 1.132 156 A CA -1.323 50.737 52.037 0.039 0.000 0.819 156 A CB 1.007 20.018 19.000 0.018 0.000 1.094 156 A HN 0.017 nan 8.150 nan 0.000 0.492 157 P HA 0.144 nan 4.420 nan 0.000 0.253 157 P C -0.202 177.183 177.300 0.141 0.000 1.508 157 P CA 0.682 63.839 63.100 0.095 0.000 0.883 157 P CB 0.229 31.921 31.700 -0.013 0.000 1.519 158 T N -0.238 114.335 114.554 0.033 0.000 2.909 158 T HA 0.459 4.809 4.350 0.000 0.000 0.299 158 T C 0.498 175.141 174.700 -0.096 0.000 1.073 158 T CA -0.785 61.324 62.100 0.016 0.000 0.999 158 T CB 0.927 69.804 68.868 0.015 0.000 1.098 158 T HN -0.039 nan 8.240 nan 0.000 0.477 159 I N 1.290 121.816 120.570 -0.074 0.000 3.855 159 I HA 0.438 4.608 4.170 0.000 0.000 0.327 159 I C 0.816 176.882 176.117 -0.084 0.000 1.359 159 I CA -0.849 60.370 61.300 -0.135 0.000 1.142 159 I CB -0.347 37.594 38.000 -0.098 0.000 1.041 159 I HN 0.430 nan 8.210 nan 0.000 0.403 160 R N 1.854 122.320 120.500 -0.056 0.000 2.643 160 R HA 0.333 4.674 4.340 0.000 0.000 0.270 160 R C 0.087 176.351 176.300 -0.061 0.000 1.061 160 R CA 0.327 56.401 56.100 -0.045 0.000 1.107 160 R CB 0.257 30.541 30.300 -0.026 0.000 0.999 160 R HN 0.380 nan 8.270 nan 0.000 0.460 161 T N 0.363 114.874 114.554 -0.072 0.000 2.925 161 T HA 0.546 4.896 4.350 0.000 0.000 0.285 161 T C -0.284 174.328 174.700 -0.147 0.000 1.021 161 T CA -1.044 60.987 62.100 -0.115 0.000 1.042 161 T CB 1.456 70.234 68.868 -0.151 0.000 1.037 161 T HN 0.764 nan 8.240 nan 0.000 0.481 162 R N 0.640 121.017 120.500 -0.206 0.000 2.643 162 R HA 0.468 4.808 4.340 0.000 0.000 0.269 162 R C -1.898 174.180 176.300 -0.370 0.000 1.037 162 R CA -0.823 55.115 56.100 -0.269 0.000 0.894 162 R CB 1.710 31.839 30.300 -0.285 0.000 1.238 162 R HN 0.732 nan 8.270 nan 0.000 0.459 163 Y N 2.080 122.181 120.300 -0.332 0.000 2.323 163 Y HA 0.443 4.994 4.550 0.001 0.000 0.331 163 Y C -0.514 174.980 175.900 -0.678 0.000 1.092 163 Y CA -0.055 57.797 58.100 -0.413 0.000 1.150 163 Y CB 1.186 39.403 38.460 -0.406 0.000 1.200 163 Y HN 0.353 nan 8.280 nan 0.000 0.472 164 F N 3.122 122.886 119.950 -0.309 0.000 2.482 164 F HA 0.506 5.033 4.527 0.000 0.000 0.331 164 F C -1.105 174.430 175.800 -0.441 0.000 1.115 164 F CA -0.950 56.884 58.000 -0.277 0.000 0.955 164 F CB 1.032 39.891 39.000 -0.234 0.000 1.136 164 F HN 0.226 nan 8.300 nan 0.000 0.452 165 F N 4.431 124.524 119.950 0.238 0.000 2.427 165 F HA 0.601 5.128 4.527 0.001 0.000 0.348 165 F C -0.291 175.621 175.800 0.187 0.000 1.125 165 F CA -0.745 57.398 58.000 0.238 0.000 0.989 165 F CB 1.139 40.335 39.000 0.328 0.000 1.165 165 F HN 0.164 nan 8.300 nan 0.000 0.442 166 I N 2.214 122.848 120.570 0.106 0.000 2.509 166 I HA 0.763 4.933 4.170 0.000 0.000 0.293 166 I C 0.142 175.946 176.117 -0.523 0.000 1.020 166 I CA -0.650 60.518 61.300 -0.220 0.000 1.088 166 I CB 2.233 40.130 38.000 -0.172 0.000 1.267 166 I HN 0.688 nan 8.210 nan 0.000 0.430 167 G N 4.417 112.510 108.800 -1.179 0.000 2.620 167 G HA2 0.717 4.678 3.960 0.000 0.000 0.301 167 G HA3 0.717 4.678 3.960 0.000 0.000 0.301 167 G C -1.621 173.160 174.900 -0.199 0.000 1.347 167 G CA -0.452 44.185 45.100 -0.772 0.000 0.971 167 G HN 0.334 nan 8.290 nan 0.000 0.488 168 V N 0.974 121.001 119.914 0.188 0.000 2.789 168 V HA 0.436 4.557 4.120 0.000 0.000 0.311 168 V C 0.176 176.453 176.094 0.304 0.000 1.073 168 V CA -1.197 61.275 62.300 0.287 0.000 0.921 168 V CB 2.044 33.959 31.823 0.153 0.000 1.009 168 V HN 0.779 nan 8.190 nan 0.000 0.426 169 K N 2.347 122.864 120.400 0.195 0.000 2.447 169 K HA 0.104 4.424 4.320 0.000 0.000 0.281 169 K C 1.055 177.599 176.600 -0.095 0.000 1.031 169 K CA 0.076 56.253 56.287 -0.183 0.000 1.019 169 K CB 0.496 32.923 32.500 -0.123 0.000 0.918 169 K HN 0.569 nan 8.250 nan 0.000 0.476 170 K N 0.946 121.255 120.400 -0.152 0.000 2.113 170 K HA -0.205 4.115 4.320 0.000 0.000 0.208 170 K C 1.966 178.536 176.600 -0.050 0.000 1.047 170 K CA 2.019 58.266 56.287 -0.067 0.000 0.928 170 K CB -0.086 32.372 32.500 -0.070 0.000 0.716 170 K HN 0.709 nan 8.250 nan 0.000 0.446 171 S N 0.934 116.590 115.700 -0.072 0.000 2.440 171 S HA -0.140 4.330 4.470 0.000 0.000 0.240 171 S C 1.780 176.365 174.600 -0.024 0.000 1.014 171 S CA 1.024 59.196 58.200 -0.046 0.000 0.980 171 S CB -0.385 62.782 63.200 -0.055 0.000 0.775 171 S HN 0.253 nan 8.310 nan 0.000 0.499 172 L N 0.194 121.408 121.223 -0.015 0.000 2.418 172 L HA 0.196 4.536 4.340 0.000 0.000 0.218 172 L C 0.604 177.474 176.870 0.000 0.000 1.125 172 L CA 0.212 55.053 54.840 0.001 0.000 0.835 172 L CB -0.524 41.549 42.059 0.023 0.000 0.953 172 L HN 0.248 nan 8.230 nan 0.000 0.454 173 K N 0.796 121.196 120.400 0.000 0.000 3.451 173 K HA -0.196 4.124 4.320 0.000 0.000 0.273 173 K C -0.750 175.853 176.600 0.004 0.000 0.944 173 K CA 0.117 56.405 56.287 0.002 0.000 0.734 173 K CB -1.422 31.077 32.500 -0.002 0.000 1.437 173 K HN 0.003 nan 8.250 nan 0.000 0.454 174 L N 1.387 122.616 121.223 0.011 0.000 2.343 174 L HA 0.316 4.656 4.340 0.000 0.000 0.275 174 L C 0.504 177.381 176.870 0.011 0.000 1.056 174 L CA -0.176 54.667 54.840 0.006 0.000 0.804 174 L CB 1.170 43.235 42.059 0.010 0.000 1.203 174 L HN 0.163 nan 8.230 nan 0.000 0.440 175 D N 3.757 124.157 120.400 -0.000 0.000 2.233 175 D HA 0.411 5.051 4.640 0.000 0.000 0.240 175 D C -0.300 175.997 176.300 -0.005 0.000 1.074 175 D CA 0.040 54.042 54.000 0.004 0.000 0.838 175 D CB 1.970 42.769 40.800 -0.002 0.000 1.124 175 D HN 0.267 nan 8.370 nan 0.000 0.475 176 I N 1.918 122.497 120.570 0.015 0.000 2.390 176 I HA 0.074 4.244 4.170 0.000 0.000 0.283 176 I C 0.617 176.745 176.117 0.019 0.000 1.016 176 I CA -0.587 60.718 61.300 0.009 0.000 1.151 176 I CB 1.311 39.355 38.000 0.073 0.000 1.293 176 I HN 0.197 nan 8.210 nan 0.000 0.458 177 S N 2.786 118.471 115.700 -0.025 0.000 2.632 177 S HA 0.269 4.739 4.470 0.000 0.000 0.271 177 S C 0.565 175.158 174.600 -0.012 0.000 1.260 177 S CA -0.681 57.514 58.200 -0.008 0.000 1.010 177 S CB 1.701 64.887 63.200 -0.024 0.000 0.965 177 S HN 0.510 nan 8.310 nan 0.000 0.534 178 D N 0.670 121.100 120.400 0.050 0.000 2.312 178 D HA -0.069 4.571 4.640 0.000 0.000 0.211 178 D C 1.611 177.940 176.300 0.049 0.000 0.964 178 D CA 0.818 54.885 54.000 0.111 0.000 0.877 178 D CB -0.257 40.623 40.800 0.133 0.000 0.924 178 D HN 0.896 nan 8.370 nan 0.000 0.515 179 E N 0.894 121.090 120.200 -0.007 0.000 2.136 179 E HA -0.236 4.114 4.350 0.000 0.000 0.202 179 E C 2.120 178.685 176.600 -0.058 0.000 1.019 179 E CA 1.993 58.381 56.400 -0.021 0.000 0.819 179 E CB 0.048 29.725 29.700 -0.038 0.000 0.739 179 E HN 0.229 nan 8.360 nan 0.000 0.458 180 V N -1.561 118.223 119.914 -0.217 0.000 2.407 180 V HA -0.172 3.948 4.120 0.000 0.000 0.248 180 V C 1.837 177.750 176.094 -0.302 0.000 1.055 180 V CA 1.678 63.747 62.300 -0.385 0.000 1.049 180 V CB -0.761 30.672 31.823 -0.650 0.000 0.662 180 V HN 0.209 nan 8.190 nan 0.000 0.455 181 F N -0.156 119.859 119.950 0.109 0.000 2.754 181 F HA 0.498 5.025 4.527 0.000 0.000 0.297 181 F C 1.351 177.342 175.800 0.319 0.000 1.122 181 F CA -0.425 57.687 58.000 0.185 0.000 1.400 181 F CB -0.538 38.506 39.000 0.073 0.000 1.117 181 F HN 0.087 nan 8.300 nan 0.000 0.587 182 M N 2.295 122.099 119.600 0.339 0.000 2.242 182 M HA 0.218 4.698 4.480 0.000 0.000 0.344 182 M C -2.173 174.170 176.300 0.072 0.000 1.140 182 M CA -1.637 53.762 55.300 0.164 0.000 1.160 182 M CB 0.500 33.142 32.600 0.071 0.000 1.491 182 M HN -0.285 nan 8.290 nan 0.000 0.459 183 P HA 0.198 nan 4.420 nan 0.000 0.281 183 P C -1.830 175.320 177.300 -0.249 0.000 1.252 183 P CA -0.292 62.422 63.100 -0.643 0.000 0.778 183 P CB 0.164 31.204 31.700 -1.100 0.000 0.895 184 K N 2.441 122.798 120.400 -0.072 0.000 2.468 184 K HA 0.613 4.933 4.320 0.000 0.000 0.252 184 K C -0.042 176.569 176.600 0.018 0.000 0.932 184 K CA -1.040 55.241 56.287 -0.009 0.000 0.794 184 K CB 1.480 34.008 32.500 0.046 0.000 1.241 184 K HN 0.215 nan 8.250 nan 0.000 0.428 185 M N 2.144 121.737 119.600 -0.011 0.000 2.537 185 M HA -0.150 4.330 4.480 0.000 0.000 0.205 185 M C -0.952 175.345 176.300 -0.004 0.000 0.450 185 M CA 0.439 55.740 55.300 0.003 0.000 0.553 185 M CB -1.176 31.442 32.600 0.030 0.000 2.046 185 M HN 0.582 nan 8.290 nan 0.000 0.797 186 I N 1.006 121.544 120.570 -0.054 0.000 2.312 186 I HA 0.236 4.407 4.170 0.000 0.000 0.290 186 I C 0.507 176.592 176.117 -0.053 0.000 1.008 186 I CA -0.076 61.183 61.300 -0.069 0.000 1.226 186 I CB 0.954 38.847 38.000 -0.177 0.000 1.371 186 I HN 0.074 nan 8.210 nan 0.000 0.468 187 D N 8.949 129.337 120.400 -0.020 0.000 2.312 187 D HA 0.242 4.883 4.640 0.000 0.000 0.252 187 D C -1.944 174.343 176.300 -0.021 0.000 1.150 187 D CA -0.859 53.132 54.000 -0.014 0.000 0.870 187 D CB 1.242 42.045 40.800 0.004 0.000 1.153 187 D HN 0.286 nan 8.370 nan 0.000 0.457 188 P HA 0.042 nan 4.420 nan 0.000 0.268 188 P C -0.513 176.794 177.300 0.012 0.000 1.205 188 P CA -0.282 62.848 63.100 0.050 0.000 0.771 188 P CB 0.896 32.682 31.700 0.144 0.000 0.858 189 V N 2.952 122.879 119.914 0.021 0.000 2.376 189 V HA 0.238 4.358 4.120 0.000 0.000 0.287 189 V C 0.939 176.966 176.094 -0.112 0.000 1.015 189 V CA -0.470 61.696 62.300 -0.222 0.000 0.834 189 V CB 1.071 32.528 31.823 -0.610 0.000 1.001 189 V HN 0.747 nan 8.190 nan 0.000 0.428 190 T N 1.604 116.006 114.554 -0.252 0.000 2.788 190 T HA 0.388 4.738 4.350 0.000 0.000 0.280 190 T C 1.396 175.917 174.700 -0.300 0.000 0.984 190 T CA -0.414 61.438 62.100 -0.413 0.000 0.972 190 T CB 1.527 70.127 68.868 -0.447 0.000 1.039 190 T HN 0.126 nan 8.240 nan 0.000 0.530 191 V N 1.295 121.024 119.914 -0.308 0.000 2.278 191 V HA -0.230 3.890 4.120 0.000 0.000 0.251 191 V C 2.851 178.833 176.094 -0.186 0.000 1.062 191 V CA 2.518 64.677 62.300 -0.236 0.000 1.038 191 V CB -1.010 30.634 31.823 -0.299 0.000 0.646 191 V HN 1.050 nan 8.190 nan 0.000 0.447 192 K N -0.152 120.134 120.400 -0.191 0.000 2.063 192 K HA -0.243 4.077 4.320 0.000 0.000 0.208 192 K C 1.779 178.406 176.600 0.046 0.000 1.048 192 K CA 2.057 58.311 56.287 -0.056 0.000 0.928 192 K CB -0.277 32.198 32.500 -0.041 0.000 0.713 192 K HN 0.505 nan 8.250 nan 0.000 0.442 193 D N 0.394 120.775 120.400 -0.031 0.000 2.149 193 D HA -0.100 4.540 4.640 0.000 0.000 0.201 193 D C 1.816 178.151 176.300 0.059 0.000 0.972 193 D CA 1.302 55.325 54.000 0.038 0.000 0.835 193 D CB -0.106 40.610 40.800 -0.140 0.000 0.966 193 D HN 0.399 nan 8.370 nan 0.000 0.476 194 A N 0.639 123.379 122.820 -0.133 0.000 1.968 194 A HA -0.014 4.306 4.320 0.000 0.000 0.217 194 A C 2.154 179.887 177.584 0.249 0.000 1.169 194 A CA 0.590 52.596 52.037 -0.051 0.000 0.638 194 A CB -0.446 18.484 19.000 -0.116 0.000 0.812 194 A HN 0.188 nan 8.150 nan 0.000 0.446 195 L N -1.138 120.200 121.223 0.193 0.000 2.592 195 L HA 0.110 4.451 4.340 0.000 0.000 0.227 195 L C 0.725 177.779 176.870 0.308 0.000 1.127 195 L CA -0.469 54.511 54.840 0.233 0.000 0.884 195 L CB -0.602 41.539 42.059 0.138 0.000 1.065 195 L HN 0.517 nan 8.230 nan 0.000 0.457 196 Y N 1.633 122.105 120.300 0.287 0.000 2.810 196 Y HA 0.191 4.741 4.550 -0.000 0.000 0.332 196 Y C 1.346 177.442 175.900 0.326 0.000 1.243 196 Y CA 0.825 59.102 58.100 0.294 0.000 1.537 196 Y CB 0.428 39.078 38.460 0.316 0.000 1.265 196 Y HN 0.264 nan 8.280 nan 0.000 0.572 197 G N 4.591 112.980 108.800 -0.685 0.000 2.179 197 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 197 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 197 G C -0.048 174.780 174.900 -0.120 0.000 0.977 197 G CA 0.112 44.823 45.100 -0.648 0.000 0.641 197 G HN 0.755 nan 8.290 nan 0.000 0.533 198 L N 2.045 123.288 121.223 0.034 0.000 2.453 198 L HA 0.390 4.731 4.340 0.000 0.000 0.261 198 L C -1.090 175.826 176.870 0.077 0.000 1.179 198 L CA -1.828 53.077 54.840 0.107 0.000 0.813 198 L CB 0.250 42.416 42.059 0.177 0.000 1.110 198 L HN -0.010 nan 8.230 nan 0.000 0.466 199 P HA 0.005 nan 4.420 nan 0.000 0.268 199 P C -0.532 176.787 177.300 0.032 0.000 1.204 199 P CA -0.113 63.011 63.100 0.040 0.000 0.768 199 P CB 0.788 32.506 31.700 0.030 0.000 0.842 200 D N 1.049 121.464 120.400 0.026 0.000 2.277 200 D HA 0.026 4.666 4.640 0.000 0.000 0.208 200 D C 0.576 176.745 176.300 -0.218 0.000 0.962 200 D CA 1.110 55.096 54.000 -0.023 0.000 0.865 200 D CB 0.336 41.197 40.800 0.101 0.000 0.939 200 D HN 0.253 nan 8.370 nan 0.000 0.510 201 I N 2.567 123.074 120.570 -0.105 0.000 2.362 201 I HA 0.321 4.491 4.170 0.000 0.000 0.289 201 I C 0.462 176.539 176.117 -0.067 0.000 0.994 201 I CA -0.719 60.521 61.300 -0.099 0.000 1.158 201 I CB 1.096 39.069 38.000 -0.046 0.000 1.315 201 I HN -0.130 nan 8.210 nan 0.000 0.451 202 I N 1.337 121.862 120.570 -0.075 0.000 3.042 202 I HA 0.558 4.728 4.170 0.000 0.000 0.310 202 I C -0.345 175.759 176.117 -0.022 0.000 1.117 202 I CA -0.986 60.293 61.300 -0.036 0.000 1.003 202 I CB 2.373 40.353 38.000 -0.033 0.000 1.228 202 I HN 0.247 nan 8.210 nan 0.000 0.443 203 D N 3.501 123.897 120.400 -0.006 0.000 2.342 203 D HA 0.358 4.998 4.640 0.000 0.000 0.260 203 D C -0.178 176.121 176.300 -0.002 0.000 1.278 203 D CA 0.144 54.145 54.000 0.001 0.000 0.910 203 D CB 0.929 41.734 40.800 0.008 0.000 1.079 203 D HN 0.752 nan 8.370 nan 0.000 0.496 204 A N 4.528 127.345 122.820 -0.005 0.000 2.316 204 A HA 0.481 4.802 4.320 0.000 0.000 0.311 204 A C 0.128 177.717 177.584 0.008 0.000 1.339 204 A CA -0.699 51.331 52.037 -0.012 0.000 0.960 204 A CB -0.077 18.906 19.000 -0.029 0.000 1.152 204 A HN 0.755 nan 8.150 nan 0.000 0.547 205 N N 0.699 119.413 118.700 0.023 0.000 3.201 205 N HA 0.549 5.289 4.740 0.000 0.000 0.344 205 N C 0.251 175.839 175.510 0.131 0.000 1.465 205 N CA -0.721 52.370 53.050 0.070 0.000 0.731 205 N CB 0.251 38.776 38.487 0.063 0.000 1.677 205 N HN 0.482 nan 8.380 nan 0.000 0.631 206 W N -0.560 120.736 121.300 -0.007 0.000 2.681 206 W HA 0.343 5.003 4.660 0.000 0.000 0.311 206 W C 0.268 176.802 176.519 0.025 0.000 1.100 206 W CA 1.362 58.708 57.345 0.001 0.000 1.504 206 W CB 0.130 29.588 29.460 -0.004 0.000 1.201 206 W HN 0.399 nan 8.180 nan 0.000 0.488 207 Q N 1.099 120.663 119.800 -0.392 0.000 2.227 207 Q HA 0.139 4.479 4.340 0.000 0.000 0.332 207 Q C 0.054 175.939 176.000 -0.191 0.000 0.878 207 Q CA -0.063 55.427 55.803 -0.522 0.000 1.120 207 Q CB 0.495 28.618 28.738 -1.026 0.000 1.315 207 Q HN 0.156 nan 8.270 nan 0.000 0.414 208 S N 1.200 116.861 115.700 -0.065 0.000 2.550 208 S HA -0.069 4.402 4.470 0.000 0.000 0.285 208 S C 0.939 175.529 174.600 -0.016 0.000 1.326 208 S CA 0.653 58.847 58.200 -0.009 0.000 1.037 208 S CB 0.679 63.887 63.200 0.012 0.000 0.838 208 S HN 0.397 nan 8.310 nan 0.000 0.519 209 D N 1.362 121.765 120.400 0.005 0.000 2.349 209 D HA 0.148 4.789 4.640 0.000 0.000 0.215 209 D C 0.301 176.594 176.300 -0.012 0.000 1.016 209 D CA 0.036 54.039 54.000 0.006 0.000 0.870 209 D CB -0.236 40.579 40.800 0.025 0.000 0.917 209 D HN 0.274 nan 8.370 nan 0.000 0.524 210 S N -0.061 115.630 115.700 -0.014 0.000 2.664 210 S HA 0.234 4.704 4.470 0.000 0.000 0.304 210 S C 0.786 175.348 174.600 -0.063 0.000 1.099 210 S CA -0.761 57.429 58.200 -0.017 0.000 1.003 210 S CB 2.394 65.605 63.200 0.019 0.000 1.092 210 S HN -0.081 nan 8.310 nan 0.000 0.525 211 E N 1.027 121.169 120.200 -0.096 0.000 2.268 211 E HA -0.005 4.345 4.350 0.000 0.000 0.195 211 E C -0.181 176.191 176.600 -0.381 0.000 0.995 211 E CA 0.375 56.594 56.400 -0.302 0.000 0.836 211 E CB -0.225 29.163 29.700 -0.521 0.000 0.763 211 E HN 0.662 nan 8.360 nan 0.000 0.491 212 S N 0.358 115.945 115.700 -0.187 0.000 3.697 212 S HA -0.188 4.283 4.470 0.000 0.000 0.388 212 S C -0.651 173.874 174.600 -0.125 0.000 0.941 212 S CA 0.278 58.411 58.200 -0.111 0.000 1.247 212 S CB -1.814 61.324 63.200 -0.103 0.000 0.904 212 S HN 0.282 nan 8.310 nan 0.000 0.518 213 W N 2.048 123.359 121.300 0.019 0.000 2.287 213 W HA 0.610 5.270 4.660 0.000 0.000 0.313 213 W C 0.849 177.382 176.519 0.022 0.000 1.267 213 W CA -0.633 56.726 57.345 0.024 0.000 1.201 213 W CB 0.533 30.003 29.460 0.017 0.000 1.196 213 W HN 0.142 nan 8.180 nan 0.000 0.536 214 R N 1.410 122.075 120.500 0.275 0.000 2.698 214 R HA 0.350 4.690 4.340 0.000 0.000 0.275 214 R C -0.671 175.714 176.300 0.142 0.000 1.001 214 R CA -1.116 55.082 56.100 0.162 0.000 0.896 214 R CB 1.455 31.820 30.300 0.108 0.000 1.218 214 R HN 0.263 nan 8.270 nan 0.000 0.462 215 T N 3.701 118.309 114.554 0.089 0.000 2.870 215 T HA 0.403 4.753 4.350 0.000 0.000 0.300 215 T C 0.824 175.551 174.700 0.045 0.000 0.989 215 T CA -0.093 62.040 62.100 0.054 0.000 1.139 215 T CB 0.069 68.952 68.868 0.025 0.000 0.920 215 T HN 0.483 nan 8.240 nan 0.000 0.537 216 I N -0.386 120.202 120.570 0.029 0.000 3.023 216 I HA 0.660 4.830 4.170 0.000 0.000 0.312 216 I C -0.456 175.631 176.117 -0.051 0.000 1.056 216 I CA -1.493 59.817 61.300 0.017 0.000 1.033 216 I CB 1.686 39.736 38.000 0.084 0.000 1.233 216 I HN 0.233 nan 8.210 nan 0.000 0.462 217 K N 2.516 122.874 120.400 -0.070 0.000 2.248 217 K HA 0.327 4.647 4.320 0.000 0.000 0.281 217 K C -0.785 175.746 176.600 -0.115 0.000 1.054 217 K CA -0.573 55.662 56.287 -0.087 0.000 0.903 217 K CB 0.996 33.436 32.500 -0.100 0.000 1.077 217 K HN 0.615 nan 8.250 nan 0.000 0.474 218 K N 1.583 121.803 120.400 -0.301 0.000 2.877 218 K HA 0.144 4.464 4.320 0.000 0.000 0.176 218 K C -0.996 175.398 176.600 -0.343 0.000 1.075 218 K CA -0.680 55.151 56.287 -0.759 0.000 0.939 218 K CB 0.276 31.759 32.500 -1.695 0.000 1.237 218 K HN 0.400 nan 8.250 nan 0.000 0.607 219 D N 1.289 121.679 120.400 -0.016 0.000 2.891 219 D HA 0.168 4.808 4.640 0.000 0.000 0.312 219 D C -0.277 176.027 176.300 0.007 0.000 1.354 219 D CA -0.424 53.587 54.000 0.018 0.000 0.838 219 D CB 0.433 41.259 40.800 0.043 0.000 1.117 219 D HN 0.220 nan 8.370 nan 0.000 0.473 220 R N 0.033 120.557 120.500 0.040 0.000 2.892 220 R HA 0.594 4.934 4.340 0.000 0.000 0.265 220 R C -0.390 175.915 176.300 0.008 0.000 1.025 220 R CA -0.904 55.077 56.100 -0.199 0.000 0.982 220 R CB 1.893 31.656 30.300 -0.895 0.000 1.185 220 R HN -0.100 nan 8.270 nan 0.000 0.484 221 K N 0.465 120.852 120.400 -0.021 0.000 2.426 221 K HA 0.654 4.974 4.320 0.000 0.000 0.251 221 K C -0.481 176.274 176.600 0.257 0.000 0.941 221 K CA -0.717 55.657 56.287 0.145 0.000 0.808 221 K CB 2.407 34.957 32.500 0.084 0.000 1.265 221 K HN 0.880 nan 8.250 nan 0.000 0.432 222 G N -0.158 108.803 108.800 0.268 0.000 2.362 222 G HA2 0.034 3.994 3.960 0.000 0.000 0.656 222 G HA3 0.034 3.994 3.960 0.000 0.000 0.656 222 G C 0.579 175.603 174.900 0.207 0.000 1.376 222 G CA -0.319 44.927 45.100 0.244 0.000 0.971 222 G HN 0.561 nan 8.290 nan 0.000 0.636 223 G N -0.266 108.612 108.800 0.130 0.000 2.476 223 G HA2 -0.072 3.888 3.960 0.000 0.000 0.218 223 G HA3 -0.072 3.888 3.960 0.000 0.000 0.218 223 G C 1.686 176.607 174.900 0.035 0.000 1.164 223 G CA 2.100 47.251 45.100 0.085 0.000 0.768 223 G HN 1.119 nan 8.290 nan 0.000 0.560 224 F N 0.592 120.432 119.950 -0.184 0.000 2.126 224 F HA -0.087 4.441 4.527 0.001 0.000 0.299 224 F C 2.425 177.932 175.800 -0.489 0.000 1.096 224 F CA 1.342 59.116 58.000 -0.377 0.000 1.255 224 F CB -0.175 38.481 39.000 -0.572 0.000 0.997 224 F HN 0.212 nan 8.300 nan 0.000 0.479 225 Y N 0.646 120.847 120.300 -0.164 0.000 2.373 225 Y HA -0.088 4.462 4.550 -0.000 0.000 0.293 225 Y C 2.332 178.071 175.900 -0.268 0.000 1.129 225 Y CA 0.993 58.824 58.100 -0.449 0.000 1.226 225 Y CB -0.730 37.611 38.460 -0.198 0.000 1.000 225 Y HN 0.088 nan 8.280 nan 0.000 0.549 226 E N 0.706 120.930 120.200 0.040 0.000 2.106 226 E HA -0.142 4.209 4.350 0.000 0.000 0.192 226 E C 1.773 178.390 176.600 0.029 0.000 0.984 226 E CA 0.937 57.395 56.400 0.095 0.000 0.806 226 E CB -0.265 29.494 29.700 0.098 0.000 0.750 226 E HN 0.494 nan 8.360 nan 0.000 0.458 227 K N 0.414 120.748 120.400 -0.111 0.000 2.155 227 K HA -0.054 4.266 4.320 0.000 0.000 0.203 227 K C 2.215 178.676 176.600 -0.232 0.000 1.052 227 K CA 0.404 56.610 56.287 -0.134 0.000 0.948 227 K CB -0.123 32.249 32.500 -0.212 0.000 0.728 227 K HN -0.009 nan 8.250 nan 0.000 0.448 228 L N -0.124 120.779 121.223 -0.533 0.000 2.056 228 L HA -0.114 4.226 4.340 0.000 0.000 0.207 228 L C 1.265 177.983 176.870 -0.252 0.000 1.078 228 L CA 1.521 55.954 54.840 -0.678 0.000 0.749 228 L CB -0.076 41.234 42.059 -1.249 0.000 0.901 228 L HN 0.283 nan 8.230 nan 0.000 0.433 229 W N -1.173 120.234 121.300 0.179 0.000 3.008 229 W HA 0.561 5.221 4.660 -0.000 0.000 0.355 229 W C 0.752 177.452 176.519 0.301 0.000 1.095 229 W CA 0.302 57.812 57.345 0.276 0.000 1.738 229 W CB -0.589 28.997 29.460 0.209 0.000 1.091 229 W HN 0.194 nan 8.180 nan 0.000 0.574 230 G N -0.573 108.507 108.800 0.468 0.000 2.933 230 G HA2 0.248 4.208 3.960 0.000 0.000 0.203 230 G HA3 0.248 4.208 3.960 0.000 0.000 0.203 230 G C -0.309 174.781 174.900 0.316 0.000 1.170 230 G CA -0.599 44.676 45.100 0.292 0.000 0.880 230 G HN -0.085 nan 8.290 nan 0.000 0.573 231 Q N -0.369 119.525 119.800 0.157 0.000 2.439 231 Q HA -0.169 4.171 4.340 0.000 0.000 0.325 231 Q C -0.355 175.754 176.000 0.182 0.000 1.372 231 Q CA 0.318 56.206 55.803 0.143 0.000 0.909 231 Q CB -1.408 27.418 28.738 0.147 0.000 1.167 231 Q HN 0.447 nan 8.270 nan 0.000 0.418 232 I N 1.556 122.095 120.570 -0.051 0.000 2.322 232 I HA 0.211 4.381 4.170 0.000 0.000 0.292 232 I C -1.575 174.461 176.117 -0.135 0.000 1.060 232 I CA -1.992 59.118 61.300 -0.318 0.000 1.309 232 I CB 0.337 37.880 38.000 -0.762 0.000 1.415 232 I HN -0.013 nan 8.210 nan 0.000 0.492 233 P HA 0.084 nan 4.420 nan 0.000 0.270 233 P C -0.188 177.099 177.300 -0.022 0.000 1.223 233 P CA -0.571 62.542 63.100 0.022 0.000 0.785 233 P CB 0.471 32.243 31.700 0.120 0.000 0.923 234 R N 2.646 123.144 120.500 -0.003 0.000 2.538 234 R HA -0.058 4.282 4.340 0.000 0.000 0.282 234 R C 0.269 176.579 176.300 0.016 0.000 1.009 234 R CA 0.396 56.491 56.100 -0.007 0.000 1.063 234 R CB -0.468 29.837 30.300 0.008 0.000 0.945 234 R HN 0.492 nan 8.270 nan 0.000 0.414 235 N N 0.759 119.454 118.700 -0.008 0.000 2.909 235 N HA -0.174 4.566 4.740 0.000 0.000 0.242 235 N C -1.019 174.496 175.510 0.008 0.000 0.975 235 N CA 1.137 54.195 53.050 0.013 0.000 0.921 235 N CB -0.964 37.558 38.487 0.059 0.000 1.112 235 N HN 0.264 nan 8.380 nan 0.000 0.581 236 V N 0.191 120.077 119.914 -0.046 0.000 2.612 236 V HA 0.855 4.975 4.120 0.000 0.000 0.301 236 V C 0.929 176.886 176.094 -0.229 0.000 1.046 236 V CA 0.405 62.633 62.300 -0.120 0.000 0.946 236 V CB 1.505 33.292 31.823 -0.060 0.000 1.003 236 V HN 0.549 nan 8.190 nan 0.000 0.459 237 G N 3.130 111.783 108.800 -0.246 0.000 2.841 237 G HA2 -0.004 3.957 3.960 0.000 0.000 0.684 237 G HA3 -0.004 3.957 3.960 0.000 0.000 0.684 237 G C -1.070 173.746 174.900 -0.141 0.000 1.273 237 G CA -0.538 44.445 45.100 -0.194 0.000 0.811 237 G HN 0.951 nan 8.290 nan 0.000 0.631 238 D N 1.035 121.378 120.400 -0.094 0.000 2.343 238 D HA 0.518 5.158 4.640 0.000 0.000 0.255 238 D C 1.807 178.086 176.300 -0.034 0.000 1.187 238 D CA 0.782 54.744 54.000 -0.063 0.000 0.875 238 D CB 0.834 41.604 40.800 -0.050 0.000 1.136 238 D HN 0.327 nan 8.370 nan 0.000 0.469 239 T N 2.954 117.482 114.554 -0.044 0.000 2.665 239 T HA -0.236 4.114 4.350 0.000 0.000 0.268 239 T C 1.532 176.208 174.700 -0.041 0.000 1.035 239 T CA 1.517 63.587 62.100 -0.050 0.000 1.151 239 T CB -0.212 68.628 68.868 -0.047 0.000 0.862 239 T HN 0.656 nan 8.240 nan 0.000 0.438 240 E N 0.569 120.756 120.200 -0.023 0.000 2.077 240 E HA -0.127 4.223 4.350 0.000 0.000 0.193 240 E C 2.321 178.901 176.600 -0.033 0.000 0.989 240 E CA 1.251 57.619 56.400 -0.053 0.000 0.800 240 E CB -0.071 29.609 29.700 -0.033 0.000 0.746 240 E HN 0.378 nan 8.360 nan 0.000 0.452 241 S N 0.652 116.428 115.700 0.127 0.000 2.370 241 S HA -0.156 4.314 4.470 0.000 0.000 0.226 241 S C 1.958 176.656 174.600 0.162 0.000 1.033 241 S CA 1.209 59.563 58.200 0.257 0.000 1.011 241 S CB -0.234 63.152 63.200 0.311 0.000 0.852 241 S HN 0.299 nan 8.310 nan 0.000 0.457 242 I N 1.687 122.296 120.570 0.066 0.000 2.202 242 I HA -0.195 3.975 4.170 0.000 0.000 0.242 242 I C 2.746 178.848 176.117 -0.024 0.000 1.091 242 I CA 1.070 62.367 61.300 -0.005 0.000 1.368 242 I CB -0.557 37.373 38.000 -0.118 0.000 1.058 242 I HN 0.265 nan 8.210 nan 0.000 0.410 243 A N 0.876 123.663 122.820 -0.055 0.000 1.883 243 A HA -0.255 4.065 4.320 0.000 0.000 0.217 243 A C 2.331 179.859 177.584 -0.093 0.000 1.186 243 A CA 1.865 53.854 52.037 -0.079 0.000 0.624 243 A CB -0.520 18.420 19.000 -0.100 0.000 0.822 243 A HN 0.325 nan 8.150 nan 0.000 0.444 244 K N -1.065 119.257 120.400 -0.130 0.000 2.057 244 K HA -0.080 4.240 4.320 0.000 0.000 0.206 244 K C 1.884 178.468 176.600 -0.027 0.000 1.050 244 K CA 1.214 57.407 56.287 -0.156 0.000 0.935 244 K CB -0.347 31.925 32.500 -0.380 0.000 0.715 244 K HN 0.372 nan 8.250 nan 0.000 0.439 245 L N 2.141 123.400 121.223 0.060 0.000 2.127 245 L HA -0.194 4.146 4.340 0.000 0.000 0.211 245 L C 1.629 178.510 176.870 0.018 0.000 1.089 245 L CA 1.813 56.712 54.840 0.099 0.000 0.757 245 L CB -0.252 41.929 42.059 0.204 0.000 0.899 245 L HN 0.005 nan 8.230 nan 0.000 0.434 246 K N -0.543 119.852 120.400 -0.008 0.000 2.280 246 K HA -0.105 4.215 4.320 0.000 0.000 0.202 246 K C 0.991 177.563 176.600 -0.047 0.000 1.047 246 K CA 1.550 57.818 56.287 -0.032 0.000 0.942 246 K CB -0.238 32.238 32.500 -0.039 0.000 0.739 246 K HN 0.536 nan 8.250 nan 0.000 0.457 247 N N 0.896 119.565 118.700 -0.051 0.000 2.279 247 N HA 0.045 4.785 4.740 0.000 0.000 0.226 247 N C -0.852 174.629 175.510 -0.049 0.000 1.126 247 N CA -0.258 52.759 53.050 -0.055 0.000 0.846 247 N CB 0.507 38.954 38.487 -0.067 0.000 1.050 247 N HN 0.054 nan 8.380 nan 0.000 0.502 248 N N 0.541 119.207 118.700 -0.056 0.000 2.725 248 N HA -0.179 4.561 4.740 0.000 0.000 0.249 248 N C -1.120 174.391 175.510 0.002 0.000 1.103 248 N CA 0.957 53.966 53.050 -0.069 0.000 0.707 248 N CB -1.313 37.117 38.487 -0.095 0.000 1.043 248 N HN 0.413 nan 8.380 nan 0.000 0.553 249 I N 0.951 121.550 120.570 0.048 0.000 2.406 249 I HA 0.533 4.703 4.170 0.000 0.000 0.290 249 I C 0.585 176.870 176.117 0.280 0.000 0.999 249 I CA -0.971 60.408 61.300 0.131 0.000 1.124 249 I CB 1.497 39.532 38.000 0.059 0.000 1.289 249 I HN 0.094 nan 8.210 nan 0.000 0.441 250 I N 2.297 123.087 120.570 0.367 0.000 2.934 250 I HA 0.695 4.866 4.170 0.000 0.000 0.306 250 I C -0.163 176.147 176.117 0.323 0.000 1.110 250 I CA -0.554 61.000 61.300 0.424 0.000 1.019 250 I CB 2.356 40.541 38.000 0.308 0.000 1.227 250 I HN 0.552 nan 8.210 nan 0.000 0.434 251 S N 1.690 117.391 115.700 0.001 0.000 2.693 251 S HA 0.746 5.216 4.470 0.000 0.000 0.276 251 S C 0.841 175.321 174.600 -0.201 0.000 1.192 251 S CA 0.087 57.987 58.200 -0.500 0.000 0.994 251 S CB 1.039 63.633 63.200 -1.011 0.000 1.012 251 S HN 2.156 nan 8.310 nan 0.000 0.550 252 G N -0.955 107.699 108.800 -0.244 0.000 2.141 252 G HA2 -0.224 3.736 3.960 0.000 0.000 0.242 252 G HA3 -0.224 3.736 3.960 0.000 0.000 0.242 252 G C 0.174 175.018 174.900 -0.095 0.000 0.982 252 G CA -0.105 44.903 45.100 -0.154 0.000 0.662 252 G HN 1.006 nan 8.290 nan 0.000 0.527 253 C N 2.185 121.450 119.300 -0.058 0.000 2.865 253 C HA 0.634 5.094 4.460 0.000 0.000 0.545 253 C C 1.166 176.148 174.990 -0.014 0.000 1.154 253 C CA 0.256 59.270 59.018 -0.007 0.000 1.375 253 C CB -1.454 26.305 27.740 0.031 0.000 1.627 253 C HN 0.669 nan 8.230 nan 0.000 0.623 254 T N 0.103 114.641 114.554 -0.027 0.000 2.779 254 T HA 0.642 4.992 4.350 0.000 0.000 0.280 254 T C 0.384 175.094 174.700 0.017 0.000 0.987 254 T CA -0.011 62.080 62.100 -0.016 0.000 0.966 254 T CB 1.127 69.972 68.868 -0.038 0.000 0.933 254 T HN 0.561 nan 8.240 nan 0.000 0.442 255 G N 2.338 111.146 108.800 0.014 0.000 2.535 255 G HA2 0.577 4.537 3.960 0.000 0.000 0.303 255 G HA3 0.577 4.537 3.960 0.000 0.000 0.303 255 G C -0.621 174.280 174.900 0.001 0.000 1.237 255 G CA -0.573 44.541 45.100 0.022 0.000 0.986 255 G HN 0.781 nan 8.290 nan 0.000 0.494 256 T N 0.368 114.890 114.554 -0.054 0.000 2.797 256 T HA 0.344 4.694 4.350 0.000 0.000 0.279 256 T C -0.367 174.136 174.700 -0.327 0.000 0.991 256 T CA -0.307 61.706 62.100 -0.144 0.000 0.979 256 T CB 1.613 70.400 68.868 -0.135 0.000 0.943 256 T HN 0.364 nan 8.240 nan 0.000 0.444 257 L N 5.606 126.731 121.223 -0.163 0.000 2.418 257 L HA 0.259 4.600 4.340 0.000 0.000 0.274 257 L C -0.338 176.420 176.870 -0.185 0.000 1.135 257 L CA 0.268 55.027 54.840 -0.136 0.000 0.870 257 L CB -0.234 41.825 42.059 -0.000 0.000 1.154 257 L HN 0.603 nan 8.230 nan 0.000 0.462 258 H N 2.662 121.772 119.070 0.066 0.000 2.529 258 H HA 0.393 4.950 4.556 0.001 0.000 0.348 258 H C 0.132 175.453 175.328 -0.011 0.000 1.152 258 H CA -0.416 55.648 56.048 0.027 0.000 1.202 258 H CB 1.568 31.335 29.762 0.008 0.000 1.562 258 H HN 0.718 nan 8.280 nan 0.000 0.515 259 S N 1.710 117.465 115.700 0.092 0.000 2.576 259 S HA 0.023 4.494 4.470 0.000 0.000 0.272 259 S C 1.320 175.919 174.600 -0.001 0.000 1.352 259 S CA -0.591 57.623 58.200 0.024 0.000 1.021 259 S CB 1.166 64.363 63.200 -0.005 0.000 0.887 259 S HN 0.529 nan 8.310 nan 0.000 0.542 260 K N 0.926 121.322 120.400 -0.006 0.000 2.147 260 K HA 0.008 4.328 4.320 0.000 0.000 0.205 260 K C 1.882 178.456 176.600 -0.044 0.000 1.049 260 K CA 1.154 57.433 56.287 -0.013 0.000 0.936 260 K CB -0.493 32.004 32.500 -0.005 0.000 0.722 260 K HN 0.681 nan 8.250 nan 0.000 0.446 261 I N 0.564 121.100 120.570 -0.056 0.000 2.252 261 I HA -0.237 3.933 4.170 0.000 0.000 0.245 261 I C 2.254 178.285 176.117 -0.144 0.000 1.102 261 I CA 0.788 62.043 61.300 -0.075 0.000 1.385 261 I CB -0.185 37.782 38.000 -0.056 0.000 1.064 261 I HN -0.140 nan 8.210 nan 0.000 0.414 262 V N 0.445 120.236 119.914 -0.204 0.000 2.295 262 V HA -0.330 3.790 4.120 0.000 0.000 0.246 262 V C 2.455 178.191 176.094 -0.597 0.000 1.049 262 V CA 2.003 64.029 62.300 -0.455 0.000 1.024 262 V CB -0.662 30.890 31.823 -0.453 0.000 0.648 262 V HN 0.488 nan 8.190 nan 0.000 0.447 263 Q N -0.262 119.356 119.800 -0.303 0.000 2.096 263 Q HA -0.275 4.065 4.340 0.000 0.000 0.204 263 Q C 2.214 178.175 176.000 -0.065 0.000 0.982 263 Q CA 2.163 57.883 55.803 -0.139 0.000 0.850 263 Q CB -0.060 28.680 28.738 0.004 0.000 0.901 263 Q HN 0.715 nan 8.270 nan 0.000 0.422 264 E N -0.411 119.748 120.200 -0.069 0.000 2.107 264 E HA -0.150 4.200 4.350 0.000 0.000 0.191 264 E C 2.048 178.638 176.600 -0.017 0.000 0.982 264 E CA 0.563 56.949 56.400 -0.023 0.000 0.809 264 E CB 0.043 29.730 29.700 -0.022 0.000 0.756 264 E HN 0.207 nan 8.360 nan 0.000 0.459 265 R N -0.350 120.109 120.500 -0.069 0.000 2.081 265 R HA -0.155 4.185 4.340 0.000 0.000 0.235 265 R C 1.915 178.281 176.300 0.110 0.000 1.131 265 R CA 1.306 57.393 56.100 -0.022 0.000 0.960 265 R CB -0.049 30.200 30.300 -0.087 0.000 0.856 265 R HN 0.209 nan 8.270 nan 0.000 0.436 266 Y N -0.251 120.030 120.300 -0.031 0.000 2.200 266 Y HA -0.007 4.543 4.550 -0.000 0.000 0.290 266 Y C 2.314 178.219 175.900 0.009 0.000 1.137 266 Y CA 0.468 58.554 58.100 -0.024 0.000 1.163 266 Y CB -1.011 37.418 38.460 -0.053 0.000 0.988 266 Y HN 0.139 nan 8.280 nan 0.000 0.518 267 A N -0.145 122.783 122.820 0.180 0.000 2.024 267 A HA -0.199 4.122 4.320 0.000 0.000 0.220 267 A C 2.431 180.058 177.584 0.070 0.000 1.164 267 A CA 2.067 54.175 52.037 0.119 0.000 0.643 267 A CB -0.921 18.133 19.000 0.090 0.000 0.806 267 A HN 0.467 nan 8.150 nan 0.000 0.451 268 S N -0.879 114.857 115.700 0.061 0.000 2.527 268 S HA 0.218 4.688 4.470 0.000 0.000 0.222 268 S C 0.577 175.182 174.600 0.010 0.000 0.985 268 S CA -0.288 57.927 58.200 0.025 0.000 0.921 268 S CB -0.579 62.633 63.200 0.021 0.000 0.772 268 S HN 0.374 nan 8.310 nan 0.000 0.529 269 L N 3.586 124.828 121.223 0.031 0.000 2.410 269 L HA 0.274 4.614 4.340 0.000 0.000 0.273 269 L C 0.774 177.611 176.870 -0.054 0.000 1.152 269 L CA -0.568 54.276 54.840 0.006 0.000 0.855 269 L CB 0.729 42.804 42.059 0.027 0.000 1.129 269 L HN 0.341 nan 8.230 nan 0.000 0.463 270 S N 2.235 117.886 115.700 -0.081 0.000 2.603 270 S HA 0.406 4.876 4.470 0.000 0.000 0.268 270 S C -0.089 174.472 174.600 -0.066 0.000 1.317 270 S CA -0.868 57.227 58.200 -0.176 0.000 1.012 270 S CB 0.561 63.683 63.200 -0.130 0.000 0.926 270 S HN 0.213 nan 8.310 nan 0.000 0.539 271 F N 1.650 121.577 119.950 -0.038 0.000 2.623 271 F HA 0.351 4.878 4.527 0.000 0.000 0.386 271 F C 1.947 177.709 175.800 -0.063 0.000 1.068 271 F CA 0.813 58.772 58.000 -0.069 0.000 1.265 271 F CB -1.268 37.688 39.000 -0.073 0.000 1.026 271 F HN 1.058 nan 8.300 nan 0.000 0.568 272 G N 1.686 110.557 108.800 0.118 0.000 2.205 272 G HA2 -0.321 3.639 3.960 0.000 0.000 0.261 272 G HA3 -0.321 3.639 3.960 0.000 0.000 0.261 272 G C 0.298 175.209 174.900 0.018 0.000 0.980 272 G CA 0.172 45.296 45.100 0.040 0.000 0.632 272 G HN 0.673 nan 8.290 nan 0.000 0.533 273 E N 1.259 121.470 120.200 0.020 0.000 2.338 273 E HA 0.457 4.808 4.350 0.000 0.000 0.272 273 E C -0.052 176.541 176.600 -0.011 0.000 1.029 273 E CA -0.012 56.389 56.400 0.002 0.000 0.872 273 E CB 0.395 30.095 29.700 -0.001 0.000 1.015 273 E HN 0.169 nan 8.360 nan 0.000 0.417 274 T N 3.907 118.455 114.554 -0.011 0.000 2.806 274 T HA 0.061 4.411 4.350 0.000 0.000 0.290 274 T C -0.443 174.257 174.700 -0.000 0.000 0.966 274 T CA -0.552 61.538 62.100 -0.016 0.000 1.060 274 T CB 0.904 69.763 68.868 -0.014 0.000 0.927 274 T HN 0.459 nan 8.240 nan 0.000 0.485 275 D N 1.974 122.378 120.400 0.006 0.000 2.371 275 D HA 0.137 4.777 4.640 0.000 0.000 0.256 275 D C 0.980 177.302 176.300 0.037 0.000 1.193 275 D CA -0.187 53.842 54.000 0.048 0.000 0.881 275 D CB 0.787 41.658 40.800 0.118 0.000 1.143 275 D HN 0.168 nan 8.370 nan 0.000 0.473 276 K N 2.849 123.267 120.400 0.031 0.000 2.103 276 K HA -0.070 4.250 4.320 0.000 0.000 0.207 276 K C 1.454 178.068 176.600 0.023 0.000 1.048 276 K CA 1.186 57.484 56.287 0.019 0.000 0.930 276 K CB -0.109 32.399 32.500 0.013 0.000 0.716 276 K HN 0.581 nan 8.250 nan 0.000 0.444 277 I N -0.376 120.214 120.570 0.033 0.000 2.270 277 I HA -0.204 3.966 4.170 0.000 0.000 0.239 277 I C 2.082 178.225 176.117 0.042 0.000 1.080 277 I CA 1.311 62.630 61.300 0.031 0.000 1.383 277 I CB -0.206 37.808 38.000 0.023 0.000 1.097 277 I HN 0.136 nan 8.210 nan 0.000 0.420 278 S N -0.057 115.685 115.700 0.071 0.000 2.501 278 S HA 0.057 4.528 4.470 0.000 0.000 0.220 278 S C 1.394 176.020 174.600 0.043 0.000 0.997 278 S CA -0.040 58.207 58.200 0.077 0.000 0.919 278 S CB -0.008 63.283 63.200 0.151 0.000 0.778 278 S HN 0.360 nan 8.310 nan 0.000 0.523 279 R N -0.101 120.417 120.500 0.029 0.000 3.922 279 R HA -0.125 4.215 4.340 0.000 0.000 0.447 279 R C -0.526 175.761 176.300 -0.022 0.000 1.035 279 R CA 0.802 56.904 56.100 0.003 0.000 1.289 279 R CB -2.368 27.932 30.300 -0.000 0.000 1.906 279 R HN 0.445 nan 8.270 nan 0.000 0.540 280 S N 0.296 115.975 115.700 -0.035 0.000 2.576 280 S HA 0.245 4.715 4.470 0.000 0.000 0.276 280 S C 0.278 174.811 174.600 -0.112 0.000 1.339 280 S CA 0.074 58.214 58.200 -0.100 0.000 1.039 280 S CB 1.531 64.622 63.200 -0.182 0.000 0.902 280 S HN 0.146 nan 8.310 nan 0.000 0.516 281 T N 3.087 117.574 114.554 -0.112 0.000 2.807 281 T HA 0.343 4.693 4.350 0.000 0.000 0.279 281 T C 0.012 174.649 174.700 -0.106 0.000 0.993 281 T CA -0.643 61.405 62.100 -0.087 0.000 0.970 281 T CB 0.981 69.815 68.868 -0.056 0.000 0.950 281 T HN 0.546 nan 8.240 nan 0.000 0.441 282 R N 3.315 123.765 120.500 -0.084 0.000 2.489 282 R HA 0.277 4.617 4.340 0.000 0.000 0.287 282 R C -0.290 175.979 176.300 -0.053 0.000 1.053 282 R CA -0.386 55.675 56.100 -0.064 0.000 1.036 282 R CB 0.070 30.368 30.300 -0.003 0.000 0.966 282 R HN 0.575 nan 8.270 nan 0.000 0.432 283 L N 3.240 124.398 121.223 -0.109 0.000 2.485 283 L HA 0.031 4.371 4.340 0.000 0.000 0.275 283 L C 0.441 177.174 176.870 -0.228 0.000 1.207 283 L CA 0.141 54.880 54.840 -0.169 0.000 0.855 283 L CB 0.417 42.333 42.059 -0.239 0.000 1.114 283 L HN 0.672 nan 8.230 nan 0.000 0.485 284 D N 4.494 124.736 120.400 -0.264 0.000 2.280 284 D HA 0.169 4.809 4.640 0.000 0.000 0.243 284 D C -1.639 174.317 176.300 -0.573 0.000 1.129 284 D CA -2.234 51.505 54.000 -0.435 0.000 0.848 284 D CB 1.685 42.344 40.800 -0.236 0.000 1.107 284 D HN 0.169 nan 8.370 nan 0.000 0.471 285 P HA -0.085 nan 4.420 nan 0.000 0.220 285 P C 0.366 177.399 177.300 -0.445 0.000 1.148 285 P CA 0.765 63.483 63.100 -0.636 0.000 0.803 285 P CB 0.438 31.721 31.700 -0.694 0.000 0.782 286 N N -0.586 117.852 118.700 -0.437 0.000 2.235 286 N HA 0.110 4.850 4.740 0.000 0.000 0.209 286 N C 1.120 176.347 175.510 -0.472 0.000 1.122 286 N CA 0.284 53.116 53.050 -0.363 0.000 0.845 286 N CB 0.657 38.998 38.487 -0.242 0.000 1.004 286 N HN 0.172 nan 8.380 nan 0.000 0.499 287 G N -0.443 108.047 108.800 -0.516 0.000 2.990 287 G HA2 0.669 4.630 3.960 0.000 0.000 0.208 287 G HA3 0.669 4.630 3.960 0.000 0.000 0.208 287 G C -0.949 173.464 174.900 -0.812 0.000 1.334 287 G CA -0.345 44.398 45.100 -0.596 0.000 1.024 287 G HN -0.013 nan 8.290 nan 0.000 0.574 288 F N -1.667 118.210 119.950 -0.121 0.000 2.631 288 F HA 0.497 5.025 4.527 0.001 0.000 0.328 288 F C 0.425 176.164 175.800 -0.102 0.000 1.067 288 F CA -1.019 56.912 58.000 -0.115 0.000 0.969 288 F CB 1.530 40.474 39.000 -0.094 0.000 1.332 288 F HN 0.471 nan 8.300 nan 0.000 0.490 289 C N 4.303 123.673 119.300 0.117 0.000 2.576 289 C HA 0.452 4.912 4.460 0.000 0.000 0.401 289 C C -1.974 173.042 174.990 0.043 0.000 1.314 289 C CA -1.604 57.436 59.018 0.036 0.000 1.855 289 C CB -0.470 27.285 27.740 0.025 0.000 2.537 289 C HN 0.423 nan 8.230 nan 0.000 0.578 290 P HA 0.146 nan 4.420 nan 0.000 0.275 290 P C -0.323 176.977 177.300 -0.000 0.000 1.270 290 P CA 0.025 63.129 63.100 0.007 0.000 0.791 290 P CB 0.068 31.764 31.700 -0.007 0.000 1.089 291 T N 0.982 115.533 114.554 -0.006 0.000 2.738 291 T HA 0.055 4.405 4.350 0.000 0.000 0.277 291 T C 0.792 175.488 174.700 -0.006 0.000 0.981 291 T CA 0.273 62.370 62.100 -0.006 0.000 1.211 291 T CB -0.841 68.024 68.868 -0.006 0.000 0.932 291 T HN 0.138 nan 8.240 nan 0.000 0.522 307 R N 3.800 124.188 120.500 -0.186 0.000 2.404 307 R HA 0.543 4.883 4.340 0.000 0.000 0.291 307 R C -2.558 173.646 176.300 -0.160 0.000 1.025 307 R CA -1.579 54.376 56.100 -0.242 0.000 0.991 307 R CB 1.483 31.570 30.300 -0.355 0.000 1.053 307 R HN 0.430 nan 8.270 nan 0.000 0.479 308 P HA 0.049 nan 4.420 nan 0.000 0.272 308 P C -0.472 176.755 177.300 -0.122 0.000 1.223 308 P CA 0.049 63.085 63.100 -0.107 0.000 0.784 308 P CB 0.560 32.221 31.700 -0.066 0.000 0.923 309 I N 1.580 122.048 120.570 -0.171 0.000 2.396 309 I HA 0.168 4.338 4.170 0.000 0.000 0.292 309 I C 1.234 177.320 176.117 -0.052 0.000 0.999 309 I CA -0.689 60.502 61.300 -0.183 0.000 1.310 309 I CB 0.415 38.181 38.000 -0.389 0.000 1.404 309 I HN 0.419 nan 8.210 nan 0.000 0.496 310 H N 8.173 127.217 119.070 -0.042 0.000 2.897 310 H HA 0.047 4.603 4.556 0.000 0.000 0.347 310 H C -1.694 173.592 175.328 -0.070 0.000 1.068 310 H CA -0.959 55.081 56.048 -0.013 0.000 1.426 310 H CB 1.524 31.353 29.762 0.112 0.000 1.410 310 H HN 0.367 nan 8.280 nan 0.000 0.597 311 P HA -0.141 nan 4.420 nan 0.000 0.219 311 P C 0.389 177.631 177.300 -0.097 0.000 1.150 311 P CA 1.433 64.300 63.100 -0.388 0.000 0.814 311 P CB 0.218 31.322 31.700 -0.993 0.000 0.787 312 Y N -1.939 118.512 120.300 0.252 0.000 2.559 312 Y HA 0.179 4.728 4.550 -0.001 0.000 0.279 312 Y C 1.711 177.623 175.900 0.019 0.000 1.117 312 Y CA -0.352 57.812 58.100 0.108 0.000 1.263 312 Y CB -1.003 37.417 38.460 -0.067 0.000 1.230 312 Y HN -0.022 nan 8.280 nan 0.000 0.528 313 H N 2.157 121.489 119.070 0.436 0.000 2.487 313 H HA 0.237 4.794 4.556 0.001 0.000 0.333 313 H C -2.221 173.222 175.328 0.192 0.000 1.114 313 H CA -2.774 53.372 56.048 0.162 0.000 1.310 313 H CB 0.822 30.514 29.762 -0.117 0.000 1.462 313 H HN -0.067 nan 8.280 nan 0.000 0.516 314 P HA 0.142 nan 4.420 nan 0.000 0.225 314 P C -0.468 177.059 177.300 0.378 0.000 1.813 314 P CA -0.162 63.117 63.100 0.299 0.000 1.013 314 P CB -0.201 31.636 31.700 0.228 0.000 1.961 315 R N -0.710 120.001 120.500 0.350 0.000 2.712 315 R HA 0.531 4.871 4.340 0.000 0.000 0.272 315 R C -0.563 175.887 176.300 0.250 0.000 1.032 315 R CA -1.129 55.231 56.100 0.434 0.000 0.874 315 R CB 0.369 30.917 30.300 0.415 0.000 1.256 315 R HN -0.104 nan 8.270 nan 0.000 0.468 316 V N 0.049 120.181 119.914 0.363 0.000 3.096 316 V HA 0.329 4.449 4.120 0.000 0.000 0.306 316 V C 1.116 177.335 176.094 0.208 0.000 1.088 316 V CA -0.642 61.752 62.300 0.156 0.000 1.129 316 V CB 0.039 31.950 31.823 0.147 0.000 1.014 316 V HN 0.750 nan 8.190 nan 0.000 0.486 317 I N 1.058 121.731 120.570 0.172 0.000 3.004 317 I HA 0.502 4.672 4.170 0.000 0.000 0.287 317 I C 0.776 177.088 176.117 0.325 0.000 1.144 317 I CA -0.062 61.388 61.300 0.251 0.000 1.353 317 I CB 0.666 38.790 38.000 0.207 0.000 1.417 317 I HN 0.946 nan 8.210 nan 0.000 0.602 318 T N 0.398 115.110 114.554 0.263 0.000 2.874 318 T HA 0.393 4.744 4.350 0.000 0.000 0.281 318 T C -1.853 172.863 174.700 0.027 0.000 0.994 318 T CA -1.661 60.553 62.100 0.190 0.000 1.015 318 T CB 1.270 70.186 68.868 0.081 0.000 1.028 318 T HN 0.477 nan 8.240 nan 0.000 0.523 319 P HA -0.100 nan 4.420 nan 0.000 0.216 319 P C 1.636 178.678 177.300 -0.430 0.000 1.150 319 P CA 0.818 63.420 63.100 -0.830 0.000 0.843 319 P CB 0.056 31.295 31.700 -0.768 0.000 0.787 320 R N 0.634 121.014 120.500 -0.199 0.000 2.115 320 R HA -0.108 4.232 4.340 0.000 0.000 0.230 320 R C 1.964 178.263 176.300 -0.002 0.000 1.111 320 R CA 1.653 57.709 56.100 -0.072 0.000 0.976 320 R CB -1.123 29.188 30.300 0.018 0.000 0.870 320 R HN 0.190 nan 8.270 nan 0.000 0.445 321 E N -0.405 119.817 120.200 0.037 0.000 2.077 321 E HA -0.132 4.218 4.350 0.000 0.000 0.193 321 E C 1.918 178.558 176.600 0.066 0.000 0.989 321 E CA 1.294 57.752 56.400 0.098 0.000 0.800 321 E CB -0.210 29.587 29.700 0.161 0.000 0.746 321 E HN 0.457 nan 8.360 nan 0.000 0.452 322 A N 1.510 124.348 122.820 0.031 0.000 1.908 322 A HA -0.163 4.157 4.320 0.000 0.000 0.218 322 A C 2.398 179.960 177.584 -0.037 0.000 1.181 322 A CA 1.764 53.815 52.037 0.023 0.000 0.627 322 A CB -0.720 18.317 19.000 0.063 0.000 0.818 322 A HN 0.302 nan 8.150 nan 0.000 0.445 323 A N -0.263 122.468 122.820 -0.148 0.000 1.908 323 A HA -0.187 4.133 4.320 0.000 0.000 0.218 323 A C 2.273 179.933 177.584 0.127 0.000 1.181 323 A CA 1.557 53.542 52.037 -0.087 0.000 0.627 323 A CB -0.492 18.417 19.000 -0.151 0.000 0.818 323 A HN 0.543 nan 8.150 nan 0.000 0.445 324 R N -0.655 119.912 120.500 0.112 0.000 2.081 324 R HA -0.035 4.305 4.340 0.000 0.000 0.235 324 R C 2.014 178.430 176.300 0.194 0.000 1.131 324 R CA 1.428 57.631 56.100 0.172 0.000 0.960 324 R CB -0.560 29.862 30.300 0.204 0.000 0.856 324 R HN 0.524 nan 8.270 nan 0.000 0.436 325 L N 0.483 121.784 121.223 0.129 0.000 2.275 325 L HA -0.153 4.187 4.340 0.000 0.000 0.215 325 L C 2.349 179.278 176.870 0.098 0.000 1.119 325 L CA 0.884 55.783 54.840 0.098 0.000 0.790 325 L CB -0.200 41.894 42.059 0.058 0.000 0.919 325 L HN 0.129 nan 8.230 nan 0.000 0.443 326 Q N 0.328 120.198 119.800 0.116 0.000 2.425 326 Q HA 0.076 4.416 4.340 0.000 0.000 0.204 326 Q C 1.251 177.274 176.000 0.038 0.000 0.933 326 Q CA 0.834 56.700 55.803 0.106 0.000 0.939 326 Q CB 0.413 29.269 28.738 0.195 0.000 1.044 326 Q HN 0.364 nan 8.270 nan 0.000 0.513 327 G N -0.798 108.041 108.800 0.065 0.000 2.131 327 G HA2 -0.243 3.717 3.960 0.000 0.000 0.223 327 G HA3 -0.243 3.717 3.960 0.000 0.000 0.223 327 G C -0.314 174.461 174.900 -0.208 0.000 0.990 327 G CA -0.085 44.992 45.100 -0.038 0.000 0.671 327 G HN 0.237 nan 8.290 nan 0.000 0.521 328 F N 1.977 121.849 119.950 -0.131 0.000 2.375 328 F HA 0.519 5.046 4.527 0.000 0.000 0.333 328 F C -1.004 174.629 175.800 -0.278 0.000 1.104 328 F CA -1.928 55.931 58.000 -0.234 0.000 1.149 328 F CB 1.206 40.126 39.000 -0.132 0.000 1.190 328 F HN -0.086 nan 8.300 nan 0.000 0.533 329 P HA 0.078 nan 4.420 nan 0.000 0.274 329 P C -0.217 176.932 177.300 -0.251 0.000 1.237 329 P CA -0.218 62.623 63.100 -0.432 0.000 0.793 329 P CB 0.936 32.042 31.700 -0.990 0.000 0.977 330 D N 0.439 120.806 120.400 -0.054 0.000 2.263 330 D HA -0.108 4.532 4.640 0.000 0.000 0.208 330 D C 1.533 177.980 176.300 0.245 0.000 0.971 330 D CA 1.123 55.238 54.000 0.192 0.000 0.867 330 D CB -0.232 40.833 40.800 0.442 0.000 0.929 330 D HN 0.607 nan 8.370 nan 0.000 0.492 331 W N -0.498 120.950 121.300 0.247 0.000 3.047 331 W HA 0.164 4.824 4.660 0.001 0.000 0.250 331 W C 0.119 176.698 176.519 0.100 0.000 1.314 331 W CA -0.762 56.688 57.345 0.175 0.000 1.540 331 W CB -1.095 28.444 29.460 0.132 0.000 1.127 331 W HN -0.201 nan 8.180 nan 0.000 0.679 332 F N 3.608 123.401 119.950 -0.262 0.000 2.456 332 F HA 0.325 4.852 4.527 0.001 0.000 0.358 332 F C 0.704 176.275 175.800 -0.381 0.000 1.095 332 F CA -0.329 57.448 58.000 -0.372 0.000 1.216 332 F CB 0.624 39.324 39.000 -0.500 0.000 1.125 332 F HN -0.286 nan 8.300 nan 0.000 0.549 333 R N 5.936 126.034 120.500 -0.670 0.000 2.338 333 R HA 0.452 4.792 4.340 0.000 0.000 0.317 333 R C -1.524 174.417 176.300 -0.598 0.000 0.968 333 R CA -0.458 55.386 56.100 -0.427 0.000 0.849 333 R CB 0.709 30.850 30.300 -0.264 0.000 1.128 333 R HN 0.586 nan 8.270 nan 0.000 0.448 334 F N 0.972 120.861 119.950 -0.101 0.000 2.518 334 F HA 0.302 4.829 4.527 0.001 0.000 0.338 334 F C 1.069 176.837 175.800 -0.053 0.000 1.065 334 F CA -0.652 57.314 58.000 -0.055 0.000 1.012 334 F CB 0.458 39.397 39.000 -0.103 0.000 1.297 334 F HN 0.404 nan 8.300 nan 0.000 0.489 335 H N 0.489 119.646 119.070 0.145 0.000 2.948 335 H HA -0.040 4.516 4.556 0.000 0.000 0.351 335 H C 1.074 176.417 175.328 0.025 0.000 1.079 335 H CA 0.506 56.593 56.048 0.065 0.000 1.407 335 H CB 1.445 31.253 29.762 0.076 0.000 1.373 335 H HN 0.540 nan 8.280 nan 0.000 0.605 336 V N 3.914 123.626 119.914 -0.336 0.000 2.490 336 V HA -0.159 3.961 4.120 0.000 0.000 0.250 336 V C 1.103 177.200 176.094 0.005 0.000 1.061 336 V CA 2.036 64.231 62.300 -0.176 0.000 1.064 336 V CB -0.277 31.405 31.823 -0.235 0.000 0.670 336 V HN 0.934 nan 8.190 nan 0.000 0.461 337 T N -2.860 111.848 114.554 0.257 0.000 2.909 337 T HA 0.229 4.579 4.350 0.000 0.000 0.289 337 T C 0.837 175.608 174.700 0.119 0.000 1.005 337 T CA -0.500 61.711 62.100 0.186 0.000 1.084 337 T CB 1.357 70.388 68.868 0.271 0.000 0.975 337 T HN 0.322 nan 8.240 nan 0.000 0.509 338 K N 0.792 121.224 120.400 0.053 0.000 2.057 338 K HA -0.076 4.244 4.320 0.000 0.000 0.207 338 K C 1.943 178.671 176.600 0.213 0.000 1.049 338 K CA 1.300 57.644 56.287 0.095 0.000 0.931 338 K CB -0.186 32.437 32.500 0.204 0.000 0.714 338 K HN 0.794 nan 8.250 nan 0.000 0.440 339 W N 2.069 123.337 121.300 -0.053 0.000 2.317 339 W HA -0.295 4.365 4.660 0.000 0.000 0.318 339 W C 1.594 178.005 176.519 -0.180 0.000 1.227 339 W CA 1.701 58.953 57.345 -0.155 0.000 1.269 339 W CB -0.366 28.871 29.460 -0.371 0.000 1.155 339 W HN 0.260 nan 8.180 nan 0.000 0.484 340 H N -0.193 118.813 119.070 -0.108 0.000 2.363 340 H HA -0.053 4.503 4.556 0.000 0.000 0.301 340 H C 2.550 177.762 175.328 -0.193 0.000 1.074 340 H CA 1.820 57.701 56.048 -0.279 0.000 1.354 340 H CB -0.695 28.794 29.762 -0.456 0.000 1.397 340 H HN 0.095 nan 8.280 nan 0.000 0.516 341 S N 0.489 116.180 115.700 -0.014 0.000 2.370 341 S HA -0.132 4.338 4.470 0.000 0.000 0.226 341 S C 2.078 176.459 174.600 -0.366 0.000 1.033 341 S CA 1.058 59.148 58.200 -0.183 0.000 1.011 341 S CB -0.443 62.559 63.200 -0.331 0.000 0.852 341 S HN 0.250 nan 8.310 nan 0.000 0.457 342 F N 1.451 121.245 119.950 -0.259 0.000 2.134 342 F HA -0.074 4.453 4.527 0.000 0.000 0.299 342 F C 2.591 178.227 175.800 -0.273 0.000 1.097 342 F CA 1.056 58.891 58.000 -0.275 0.000 1.264 342 F CB -0.172 38.680 39.000 -0.246 0.000 1.001 342 F HN 0.041 nan 8.300 nan 0.000 0.479 343 R N 0.101 120.510 120.500 -0.152 0.000 2.073 343 R HA -0.195 4.146 4.340 0.000 0.000 0.234 343 R C 2.165 178.424 176.300 -0.068 0.000 1.134 343 R CA 1.734 57.730 56.100 -0.174 0.000 0.952 343 R CB -0.556 29.563 30.300 -0.301 0.000 0.850 343 R HN 0.386 nan 8.270 nan 0.000 0.433 344 Q N 0.236 120.011 119.800 -0.041 0.000 2.096 344 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 344 Q C 2.179 178.189 176.000 0.016 0.000 0.982 344 Q CA 1.531 57.367 55.803 0.056 0.000 0.850 344 Q CB -0.184 28.664 28.738 0.183 0.000 0.901 344 Q HN 0.387 nan 8.270 nan 0.000 0.422 345 I N 0.257 120.719 120.570 -0.181 0.000 2.142 345 I HA -0.205 3.965 4.170 0.000 0.000 0.240 345 I C 2.418 178.543 176.117 0.013 0.000 1.078 345 I CA 1.265 62.444 61.300 -0.203 0.000 1.343 345 I CB -0.725 37.000 38.000 -0.458 0.000 1.046 345 I HN 0.280 nan 8.210 nan 0.000 0.405 346 G N 0.841 109.639 108.800 -0.004 0.000 2.442 346 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 346 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 346 G C 1.332 176.254 174.900 0.037 0.000 1.141 346 G CA 0.786 45.898 45.100 0.021 0.000 0.763 346 G HN 0.309 nan 8.290 nan 0.000 0.554 347 N N 0.557 119.283 118.700 0.044 0.000 2.521 347 N HA 0.054 4.794 4.740 0.000 0.000 0.188 347 N C 0.312 175.882 175.510 0.099 0.000 1.146 347 N CA 0.193 53.279 53.050 0.061 0.000 0.893 347 N CB 0.241 38.768 38.487 0.066 0.000 0.975 347 N HN 0.126 nan 8.380 nan 0.000 0.451 348 S N -0.267 115.519 115.700 0.143 0.000 2.565 348 S HA 0.392 4.863 4.470 0.000 0.000 0.290 348 S C 0.312 174.973 174.600 0.102 0.000 1.150 348 S CA -0.758 57.557 58.200 0.192 0.000 1.058 348 S CB 2.380 65.833 63.200 0.421 0.000 1.032 348 S HN -0.171 nan 8.310 nan 0.000 0.510 349 V N 2.598 122.548 119.914 0.060 0.000 2.740 349 V HA 0.132 4.252 4.120 0.000 0.000 0.303 349 V C 0.907 176.962 176.094 -0.065 0.000 1.054 349 V CA -0.281 62.027 62.300 0.013 0.000 1.106 349 V CB 1.371 33.225 31.823 0.052 0.000 0.957 349 V HN 0.944 nan 8.190 nan 0.000 0.486 350 S N 5.709 121.361 115.700 -0.080 0.000 2.544 350 S HA 0.095 4.565 4.470 0.000 0.000 0.290 350 S C -1.286 173.158 174.600 -0.260 0.000 1.276 350 S CA -0.802 57.279 58.200 -0.198 0.000 1.075 350 S CB 0.704 63.842 63.200 -0.104 0.000 0.849 350 S HN 0.620 nan 8.310 nan 0.000 0.494 351 P HA -0.062 nan 4.420 nan 0.000 0.219 351 P C 1.156 178.353 177.300 -0.171 0.000 1.146 351 P CA 1.052 63.940 63.100 -0.353 0.000 0.808 351 P CB 0.066 31.439 31.700 -0.544 0.000 0.779 352 I N -1.481 118.999 120.570 -0.151 0.000 2.202 352 I HA -0.186 3.984 4.170 0.000 0.000 0.242 352 I C 2.175 178.280 176.117 -0.020 0.000 1.091 352 I CA 1.238 62.511 61.300 -0.045 0.000 1.368 352 I CB -0.750 37.246 38.000 -0.008 0.000 1.058 352 I HN -0.178 nan 8.210 nan 0.000 0.410 353 V N 1.210 121.071 119.914 -0.087 0.000 2.295 353 V HA -0.314 3.806 4.120 0.000 0.000 0.246 353 V C 2.769 178.730 176.094 -0.222 0.000 1.049 353 V CA 2.081 64.240 62.300 -0.235 0.000 1.024 353 V CB -1.106 30.603 31.823 -0.191 0.000 0.648 353 V HN 0.497 nan 8.190 nan 0.000 0.447 354 A N -0.491 122.275 122.820 -0.091 0.000 1.908 354 A HA -0.317 4.003 4.320 0.000 0.000 0.218 354 A C 2.305 179.874 177.584 -0.026 0.000 1.181 354 A CA 2.229 54.241 52.037 -0.041 0.000 0.627 354 A CB -0.596 18.426 19.000 0.037 0.000 0.818 354 A HN 0.645 nan 8.150 nan 0.000 0.445 355 E N -1.776 118.427 120.200 0.006 0.000 2.077 355 E HA -0.244 4.107 4.350 0.000 0.000 0.193 355 E C 1.846 178.471 176.600 0.042 0.000 0.989 355 E CA 1.448 57.874 56.400 0.043 0.000 0.800 355 E CB -0.299 29.429 29.700 0.046 0.000 0.746 355 E HN 0.718 nan 8.360 nan 0.000 0.452 356 Y N 0.916 121.182 120.300 -0.056 0.000 2.114 356 Y HA -0.216 4.334 4.550 0.001 0.000 0.284 356 Y C 2.150 178.047 175.900 -0.005 0.000 1.143 356 Y CA 2.034 60.128 58.100 -0.010 0.000 1.135 356 Y CB -0.076 38.414 38.460 0.051 0.000 0.980 356 Y HN 0.048 nan 8.280 nan 0.000 0.499 357 I N -0.572 120.014 120.570 0.027 0.000 2.179 357 I HA -0.337 3.833 4.170 0.000 0.000 0.242 357 I C 2.182 178.355 176.117 0.092 0.000 1.088 357 I CA 1.330 62.622 61.300 -0.014 0.000 1.357 357 I CB -0.462 37.202 38.000 -0.560 0.000 1.051 357 I HN 0.227 nan 8.210 nan 0.000 0.409 358 L N 0.450 121.703 121.223 0.049 0.000 2.141 358 L HA -0.192 4.148 4.340 0.000 0.000 0.209 358 L C 2.495 179.513 176.870 0.247 0.000 1.094 358 L CA 0.974 55.928 54.840 0.190 0.000 0.763 358 L CB -0.397 41.809 42.059 0.245 0.000 0.908 358 L HN 0.140 nan 8.230 nan 0.000 0.437 359 K N 0.561 121.009 120.400 0.081 0.000 2.148 359 K HA -0.079 4.241 4.320 0.000 0.000 0.204 359 K C 1.939 178.526 176.600 -0.022 0.000 1.050 359 K CA 1.306 57.583 56.287 -0.016 0.000 0.942 359 K CB -0.652 31.756 32.500 -0.153 0.000 0.724 359 K HN 0.210 nan 8.250 nan 0.000 0.446 360 G N 0.725 109.502 108.800 -0.038 0.000 2.446 360 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 360 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 360 G C 1.490 176.338 174.900 -0.087 0.000 1.168 360 G CA 1.060 46.069 45.100 -0.151 0.000 0.771 360 G HN 0.304 nan 8.290 nan 0.000 0.551 361 L N -1.162 120.113 121.223 0.087 0.000 2.093 361 L HA -0.032 4.308 4.340 0.000 0.000 0.208 361 L C 2.557 179.434 176.870 0.010 0.000 1.085 361 L CA 1.143 55.973 54.840 -0.017 0.000 0.755 361 L CB -0.440 41.463 42.059 -0.260 0.000 0.904 361 L HN 0.307 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-0.215 0.000 1.133 365 L CA 0.256 55.013 54.840 -0.138 0.000 0.880 365 L CB -0.369 41.650 42.059 -0.067 0.000 1.033 365 L HN 0.336 nan 8.230 nan 0.000 0.450 366 N N -0.396 118.137 118.700 -0.278 0.000 2.236 366 N HA 0.067 4.807 4.740 0.000 0.000 0.196 366 N C 0.328 175.751 175.510 -0.146 0.000 1.114 366 N CA -0.038 52.859 53.050 -0.255 0.000 0.859 366 N CB 0.855 39.128 38.487 -0.357 0.000 0.982 366 N HN 0.446 nan 8.380 nan 0.000 0.493 367 E N 0.000 120.129 120.200 -0.118 0.000 2.725 367 E HA 0.000 4.350 4.350 0.000 0.000 0.291 367 E CA 0.000 56.352 56.400 -0.080 0.000 0.976 367 E CB 0.000 29.658 29.700 -0.070 0.000 0.812 367 E HN 0.000 nan 8.360 nan 0.000 0.440