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 3fsk_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSGA YGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFXXXXX XDDEMTGYVA TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.362 176.300 0.103 0.000 0.893 5 R CA 0.000 56.171 56.100 0.119 0.000 0.921 5 R CB 0.000 30.391 30.300 0.151 0.000 0.687 6 P HA 0.225 nan 4.420 nan 0.000 0.274 6 P C -0.739 176.573 177.300 0.020 0.000 1.256 6 P CA -0.255 62.803 63.100 -0.070 0.000 0.795 6 P CB 0.794 32.318 31.700 -0.292 0.000 1.038 7 T N 1.028 115.566 114.554 -0.026 0.000 2.856 7 T HA 0.408 4.767 4.350 0.015 0.000 0.292 7 T C -0.197 174.533 174.700 0.050 0.000 0.980 7 T CA 0.167 62.332 62.100 0.108 0.000 1.091 7 T CB -0.035 68.872 68.868 0.066 0.000 0.936 7 T HN 0.152 nan 8.240 nan 0.000 0.503 8 F N 2.222 122.196 119.950 0.040 0.000 2.470 8 F HA 0.611 5.147 4.527 0.015 0.000 0.329 8 F C -0.015 175.873 175.800 0.145 0.000 1.072 8 F CA -1.292 56.731 58.000 0.038 0.000 0.989 8 F CB 1.159 40.145 39.000 -0.023 0.000 1.193 8 F HN 0.589 nan 8.300 nan 0.000 0.481 9 Y N -1.026 119.380 120.300 0.177 0.000 2.576 9 Y HA 0.810 5.369 4.550 0.015 0.000 0.346 9 Y C -0.956 175.041 175.900 0.162 0.000 1.018 9 Y CA -1.640 56.540 58.100 0.133 0.000 1.050 9 Y CB 1.320 39.825 38.460 0.075 0.000 1.280 9 Y HN 0.475 nan 8.280 nan 0.000 0.474 10 R N 2.174 122.785 120.500 0.184 0.000 2.474 10 R HA 0.477 4.826 4.340 0.015 0.000 0.295 10 R C -1.231 175.158 176.300 0.148 0.000 0.980 10 R CA -0.949 55.218 56.100 0.112 0.000 0.934 10 R CB 1.877 32.260 30.300 0.138 0.000 1.101 10 R HN 0.868 nan 8.270 nan 0.000 0.469 11 Q N 1.224 121.099 119.800 0.124 0.000 2.353 11 Q HA 0.144 4.493 4.340 0.015 0.000 0.275 11 Q C -1.671 174.419 176.000 0.150 0.000 1.029 11 Q CA -0.545 55.340 55.803 0.137 0.000 0.848 11 Q CB 2.526 31.330 28.738 0.109 0.000 1.390 11 Q HN 0.583 nan 8.270 nan 0.000 0.401 12 E N 3.353 123.621 120.200 0.114 0.000 2.146 12 E HA 0.348 4.707 4.350 0.015 0.000 0.282 12 E C -1.364 175.268 176.600 0.052 0.000 0.989 12 E CA -0.472 55.998 56.400 0.117 0.000 0.799 12 E CB 0.655 30.412 29.700 0.094 0.000 1.088 12 E HN 0.383 nan 8.360 nan 0.000 0.397 13 L N 5.145 126.396 121.223 0.047 0.000 2.384 13 L HA 0.302 4.651 4.340 0.015 0.000 0.261 13 L C -0.553 176.329 176.870 0.020 0.000 1.024 13 L CA -0.166 54.621 54.840 -0.088 0.000 0.899 13 L CB 0.363 42.140 42.059 -0.470 0.000 1.243 13 L HN 0.687 nan 8.230 nan 0.000 0.449 14 N N 3.039 121.755 118.700 0.027 0.000 2.688 14 N HA -0.179 4.570 4.740 0.015 0.000 0.261 14 N C -0.310 175.246 175.510 0.078 0.000 1.116 14 N CA 0.017 53.094 53.050 0.046 0.000 0.689 14 N CB -0.266 38.246 38.487 0.042 0.000 0.882 14 N HN 0.462 nan 8.380 nan 0.000 0.554 15 K N -3.303 117.140 120.400 0.072 0.000 3.193 15 K HA -0.182 4.147 4.320 0.015 0.000 0.294 15 K C -0.411 176.251 176.600 0.104 0.000 1.185 15 K CA 1.690 58.022 56.287 0.074 0.000 0.866 15 K CB -2.145 30.387 32.500 0.054 0.000 1.227 15 K HN 0.651 nan 8.250 nan 0.000 0.467 16 T N 0.715 115.368 114.554 0.165 0.000 2.824 16 T HA 0.627 4.986 4.350 0.015 0.000 0.282 16 T C 0.597 175.498 174.700 0.334 0.000 0.993 16 T CA -0.671 61.572 62.100 0.238 0.000 0.967 16 T CB 1.904 70.996 68.868 0.374 0.000 0.960 16 T HN 0.062 nan 8.240 nan 0.000 0.441 17 I N 3.078 123.796 120.570 0.248 0.000 2.301 17 I HA 0.269 4.448 4.170 0.015 0.000 0.292 17 I C -0.723 175.603 176.117 0.348 0.000 1.046 17 I CA -0.484 60.976 61.300 0.267 0.000 1.282 17 I CB 0.575 38.669 38.000 0.157 0.000 1.409 17 I HN 0.527 nan 8.210 nan 0.000 0.484 18 W N 5.503 126.874 121.300 0.118 0.000 2.417 18 W HA 0.406 5.074 4.660 0.015 0.000 0.317 18 W C 0.259 176.829 176.519 0.084 0.000 1.121 18 W CA -0.592 56.873 57.345 0.199 0.000 1.208 18 W CB 0.859 30.421 29.460 0.170 0.000 1.253 18 W HN 0.362 nan 8.180 nan 0.000 0.533 19 E N 3.066 123.435 120.200 0.282 0.000 2.235 19 E HA 0.485 4.844 4.350 0.015 0.000 0.252 19 E C -1.235 175.400 176.600 0.059 0.000 0.886 19 E CA -0.516 55.959 56.400 0.125 0.000 0.767 19 E CB 0.943 30.735 29.700 0.153 0.000 1.205 19 E HN 0.337 nan 8.360 nan 0.000 0.421 20 V N 1.235 121.084 119.914 -0.109 0.000 3.102 20 V HA 0.746 4.875 4.120 0.015 0.000 0.312 20 V C -2.767 173.005 176.094 -0.535 0.000 1.135 20 V CA -2.895 59.212 62.300 -0.323 0.000 1.022 20 V CB 1.656 33.366 31.823 -0.187 0.000 1.056 20 V HN 0.497 nan 8.190 nan 0.000 0.436 21 P HA 0.205 nan 4.420 nan 0.000 0.269 21 P C 0.540 177.680 177.300 -0.267 0.000 1.209 21 P CA 0.199 62.748 63.100 -0.918 0.000 0.776 21 P CB 0.421 31.561 31.700 -0.933 0.000 0.876 22 E N 2.495 122.619 120.200 -0.127 0.000 2.219 22 E HA -0.278 4.081 4.350 0.015 0.000 0.198 22 E C 1.828 178.380 176.600 -0.081 0.000 0.998 22 E CA 0.955 57.372 56.400 0.029 0.000 0.818 22 E CB -0.214 29.446 29.700 -0.068 0.000 0.741 22 E HN 0.503 nan 8.360 nan 0.000 0.477 23 R N 0.638 120.971 120.500 -0.278 0.000 2.159 23 R HA -0.146 4.203 4.340 0.015 0.000 0.237 23 R C 0.186 176.229 176.300 -0.428 0.000 1.131 23 R CA 0.968 56.824 56.100 -0.406 0.000 0.982 23 R CB -0.572 29.358 30.300 -0.617 0.000 0.868 23 R HN 0.142 nan 8.270 nan 0.000 0.453 24 Y N 1.890 122.181 120.300 -0.014 0.000 2.350 24 Y HA 0.292 4.851 4.550 0.014 0.000 0.340 24 Y C 0.436 176.446 175.900 0.183 0.000 1.006 24 Y CA -0.752 57.380 58.100 0.054 0.000 1.166 24 Y CB 1.086 39.569 38.460 0.037 0.000 1.168 24 Y HN -0.002 nan 8.280 nan 0.000 0.502 25 Q N 1.567 121.550 119.800 0.304 0.000 2.458 25 Q HA 0.316 4.665 4.340 0.015 0.000 0.282 25 Q C -0.405 175.738 176.000 0.238 0.000 1.106 25 Q CA -1.036 54.925 55.803 0.263 0.000 0.814 25 Q CB 1.818 30.664 28.738 0.180 0.000 1.425 25 Q HN 0.744 nan 8.270 nan 0.000 0.437 26 N N 0.172 118.973 118.700 0.168 0.000 2.738 26 N HA -0.192 4.557 4.740 0.015 0.000 0.249 26 N C -0.874 174.690 175.510 0.090 0.000 1.047 26 N CA 0.369 53.485 53.050 0.111 0.000 0.707 26 N CB -1.406 37.138 38.487 0.094 0.000 0.937 26 N HN 0.358 nan 8.380 nan 0.000 0.545 27 L N 0.287 121.555 121.223 0.075 0.000 2.455 27 L HA 0.226 4.575 4.340 0.015 0.000 0.272 27 L C 0.904 177.722 176.870 -0.087 0.000 1.174 27 L CA 0.866 55.688 54.840 -0.030 0.000 0.869 27 L CB 1.054 43.044 42.059 -0.114 0.000 1.130 27 L HN 0.259 nan 8.230 nan 0.000 0.474 28 S N 4.533 120.170 115.700 -0.105 0.000 2.619 28 S HA 0.620 5.099 4.470 0.015 0.000 0.280 28 S C -2.712 171.816 174.600 -0.121 0.000 1.150 28 S CA -1.363 56.779 58.200 -0.098 0.000 0.978 28 S CB 1.498 64.674 63.200 -0.039 0.000 1.041 28 S HN 0.254 nan 8.310 nan 0.000 0.485 29 P HA 0.052 nan 4.420 nan 0.000 0.264 29 P C 0.515 177.786 177.300 -0.047 0.000 1.183 29 P CA -0.118 62.920 63.100 -0.104 0.000 0.763 29 P CB 0.562 32.214 31.700 -0.081 0.000 0.807 30 V N 0.240 120.139 119.914 -0.024 0.000 3.432 30 V HA 0.644 4.773 4.120 0.015 0.000 0.298 30 V C 0.614 176.710 176.094 0.002 0.000 1.464 30 V CA 0.638 62.935 62.300 -0.005 0.000 1.046 30 V CB -0.253 31.574 31.823 0.006 0.000 0.887 30 V HN 0.790 nan 8.190 nan 0.000 0.441 31 G N 0.054 108.859 108.800 0.007 0.000 2.293 31 G HA2 0.185 4.154 3.960 0.015 0.000 0.282 31 G HA3 0.185 4.154 3.960 0.015 0.000 0.282 31 G C -0.778 174.136 174.900 0.022 0.000 1.299 31 G CA -0.071 45.035 45.100 0.009 0.000 1.018 31 G HN 0.581 nan 8.290 nan 0.000 0.478 32 S N -1.004 114.700 115.700 0.006 0.000 2.654 32 S HA 0.809 5.288 4.470 0.015 0.000 0.283 32 S C 0.609 175.201 174.600 -0.014 0.000 1.180 32 S CA 0.742 58.940 58.200 -0.002 0.000 1.021 32 S CB 1.017 64.200 63.200 -0.029 0.000 1.018 32 S HN 1.908 nan 8.310 nan 0.000 0.532 33 G N 0.251 109.036 108.800 -0.025 0.000 2.818 33 G HA2 0.651 4.620 3.960 0.015 0.000 0.286 33 G HA3 0.651 4.620 3.960 0.015 0.000 0.286 33 G C -0.965 173.878 174.900 -0.095 0.000 1.364 33 G CA -0.495 44.584 45.100 -0.035 0.000 0.938 33 G HN 0.961 nan 8.290 nan 0.000 0.490 34 A N -0.462 122.306 122.820 -0.087 0.000 2.489 34 A HA 0.485 4.814 4.320 0.015 0.000 0.289 34 A C -0.189 177.354 177.584 -0.068 0.000 1.216 34 A CA 0.104 52.026 52.037 -0.191 0.000 0.883 34 A CB -1.386 17.618 19.000 0.006 0.000 1.110 34 A HN 1.434 nan 8.150 nan 0.000 0.523 35 Y N -0.597 119.653 120.300 -0.082 0.000 3.689 35 Y HA -0.168 4.391 4.550 0.015 0.000 0.221 35 Y C 0.940 176.769 175.900 -0.118 0.000 1.247 35 Y CA 1.050 59.087 58.100 -0.105 0.000 1.671 35 Y CB -1.638 36.732 38.460 -0.150 0.000 1.521 35 Y HN 1.507 nan 8.280 nan 0.000 0.632 36 G N -0.828 107.955 108.800 -0.028 0.000 2.387 36 G HA2 0.512 4.481 3.960 0.015 0.000 0.294 36 G HA3 0.512 4.481 3.960 0.015 0.000 0.294 36 G C -0.883 174.010 174.900 -0.011 0.000 1.509 36 G CA -0.551 44.514 45.100 -0.058 0.000 0.806 36 G HN 0.678 nan 8.290 nan 0.000 0.546 37 S N -0.927 114.797 115.700 0.041 0.000 2.585 37 S HA 0.773 5.252 4.470 0.015 0.000 0.277 37 S C -0.141 174.635 174.600 0.295 0.000 1.241 37 S CA -0.723 57.579 58.200 0.170 0.000 1.041 37 S CB 1.897 65.262 63.200 0.274 0.000 0.987 37 S HN 1.044 nan 8.310 nan 0.000 0.512 38 V N 1.381 121.428 119.914 0.223 0.000 2.513 38 V HA 0.506 4.635 4.120 0.015 0.000 0.299 38 V C -0.242 175.921 176.094 0.116 0.000 1.035 38 V CA -0.690 61.738 62.300 0.215 0.000 0.889 38 V CB 1.220 33.105 31.823 0.103 0.000 0.988 38 V HN 1.148 nan 8.190 nan 0.000 0.440 39 C N 3.313 122.654 119.300 0.069 0.000 2.563 39 C HA 0.861 5.330 4.460 0.015 0.000 0.314 39 C C 0.665 175.642 174.990 -0.022 0.000 1.199 39 C CA -0.762 58.181 59.018 -0.125 0.000 1.564 39 C CB 1.298 28.753 27.740 -0.475 0.000 2.173 39 C HN 1.032 nan 8.230 nan 0.000 0.485 40 A N 2.047 124.857 122.820 -0.017 0.000 2.302 40 A HA 0.920 5.249 4.320 0.015 0.000 0.285 40 A C -0.026 177.589 177.584 0.051 0.000 1.105 40 A CA 0.198 52.257 52.037 0.035 0.000 0.816 40 A CB 0.567 19.592 19.000 0.041 0.000 1.067 40 A HN 1.610 nan 8.150 nan 0.000 0.489 41 A N 0.232 123.119 122.820 0.112 0.000 2.557 41 A HA 0.711 5.040 4.320 0.015 0.000 0.292 41 A C -1.593 176.149 177.584 0.263 0.000 1.139 41 A CA -0.430 51.712 52.037 0.175 0.000 0.665 41 A CB 0.694 19.804 19.000 0.182 0.000 1.285 41 A HN 1.578 nan 8.150 nan 0.000 0.433 42 F N 1.174 121.211 119.950 0.145 0.000 2.449 42 F HA 0.552 5.089 4.527 0.016 0.000 0.342 42 F C -0.542 175.352 175.800 0.157 0.000 1.127 42 F CA -0.758 57.317 58.000 0.126 0.000 0.975 42 F CB 1.524 40.568 39.000 0.072 0.000 1.146 42 F HN 0.530 nan 8.300 nan 0.000 0.444 43 D N 4.031 124.129 120.400 -0.504 0.000 2.393 43 D HA 0.093 4.742 4.640 0.015 0.000 0.232 43 D C 1.296 177.147 176.300 -0.749 0.000 1.192 43 D CA 0.165 53.909 54.000 -0.426 0.000 0.882 43 D CB 1.084 41.784 40.800 -0.166 0.000 1.038 43 D HN 0.679 nan 8.370 nan 0.000 0.499 44 T N 1.294 115.576 114.554 -0.453 0.000 2.929 44 T HA -0.133 4.226 4.350 0.015 0.000 0.271 44 T C 1.552 176.137 174.700 -0.193 0.000 1.085 44 T CA 0.657 62.634 62.100 -0.204 0.000 1.125 44 T CB 0.035 68.918 68.868 0.025 0.000 0.874 44 T HN 0.149 nan 8.240 nan 0.000 0.494 45 K N 1.273 121.519 120.400 -0.257 0.000 2.228 45 K HA 0.025 4.354 4.320 0.015 0.000 0.202 45 K C 2.460 178.977 176.600 -0.138 0.000 1.051 45 K CA 1.656 57.836 56.287 -0.179 0.000 0.960 45 K CB -0.324 32.055 32.500 -0.201 0.000 0.743 45 K HN 0.756 nan 8.250 nan 0.000 0.458 46 T N -4.614 109.834 114.554 -0.177 0.000 2.971 46 T HA 0.222 4.581 4.350 0.015 0.000 0.252 46 T C 1.237 175.873 174.700 -0.107 0.000 1.022 46 T CA 0.594 62.629 62.100 -0.108 0.000 0.980 46 T CB 0.661 69.483 68.868 -0.076 0.000 1.044 46 T HN 0.208 nan 8.240 nan 0.000 0.501 47 G N 1.565 110.220 108.800 -0.241 0.000 2.143 47 G HA2 -0.192 3.777 3.960 0.015 0.000 0.248 47 G HA3 -0.192 3.777 3.960 0.015 0.000 0.248 47 G C -0.162 174.655 174.900 -0.139 0.000 0.991 47 G CA 0.234 45.238 45.100 -0.160 0.000 0.689 47 G HN 0.635 nan 8.290 nan 0.000 0.522 48 L N -0.012 121.060 121.223 -0.250 0.000 2.334 48 L HA 0.584 4.933 4.340 0.015 0.000 0.275 48 L C 1.131 177.972 176.870 -0.048 0.000 1.036 48 L CA -1.069 53.746 54.840 -0.042 0.000 0.807 48 L CB 1.177 43.263 42.059 0.045 0.000 1.231 48 L HN 0.054 nan 8.230 nan 0.000 0.438 49 R N 1.794 122.381 120.500 0.145 0.000 2.340 49 R HA 0.486 4.835 4.340 0.015 0.000 0.300 49 R C -0.650 175.737 176.300 0.145 0.000 1.069 49 R CA -0.341 55.876 56.100 0.195 0.000 0.984 49 R CB 1.359 31.785 30.300 0.210 0.000 1.003 49 R HN 0.504 nan 8.270 nan 0.000 0.459 50 V N -1.032 118.958 119.914 0.125 0.000 3.141 50 V HA 0.908 5.037 4.120 0.015 0.000 0.312 50 V C -0.752 175.390 176.094 0.080 0.000 1.157 50 V CA -1.178 61.177 62.300 0.092 0.000 1.041 50 V CB 2.054 33.920 31.823 0.072 0.000 1.071 50 V HN 0.789 nan 8.190 nan 0.000 0.441 51 A N 1.541 124.395 122.820 0.056 0.000 2.318 51 A HA 0.869 5.198 4.320 0.015 0.000 0.324 51 A C -0.732 176.878 177.584 0.043 0.000 1.170 51 A CA -0.667 51.404 52.037 0.057 0.000 0.810 51 A CB 1.494 20.528 19.000 0.058 0.000 1.198 51 A HN 1.403 nan 8.150 nan 0.000 0.484 52 V N 2.744 122.715 119.914 0.094 0.000 2.409 52 V HA 0.415 4.544 4.120 0.015 0.000 0.291 52 V C 0.009 176.275 176.094 0.286 0.000 1.020 52 V CA -0.608 61.783 62.300 0.152 0.000 0.848 52 V CB 1.486 33.458 31.823 0.249 0.000 0.990 52 V HN 0.907 nan 8.190 nan 0.000 0.430 53 K N 4.437 124.906 120.400 0.116 0.000 2.265 53 K HA 0.454 4.783 4.320 0.015 0.000 0.267 53 K C -0.373 176.095 176.600 -0.219 0.000 0.994 53 K CA -0.657 55.660 56.287 0.049 0.000 0.860 53 K CB 1.081 33.569 32.500 -0.020 0.000 1.099 53 K HN 0.643 nan 8.250 nan 0.000 0.448 54 K N 6.453 126.550 120.400 -0.505 0.000 2.253 54 K HA 0.216 4.545 4.320 0.015 0.000 0.277 54 K C -0.516 175.693 176.600 -0.652 0.000 1.053 54 K CA -0.535 55.105 56.287 -1.079 0.000 0.892 54 K CB 0.575 31.943 32.500 -1.888 0.000 1.102 54 K HN 0.620 nan 8.250 nan 0.000 0.469 55 L N 2.689 123.561 121.223 -0.585 0.000 2.456 55 L HA 0.045 4.394 4.340 0.015 0.000 0.272 55 L C 0.653 177.306 176.870 -0.362 0.000 1.189 55 L CA -0.086 54.525 54.840 -0.383 0.000 0.846 55 L CB 1.212 43.047 42.059 -0.373 0.000 1.111 55 L HN 0.626 nan 8.230 nan 0.000 0.475 56 S N 2.908 118.479 115.700 -0.215 0.000 2.465 56 S HA 0.269 4.748 4.470 0.015 0.000 0.279 56 S C 0.070 174.578 174.600 -0.152 0.000 1.201 56 S CA -0.568 57.530 58.200 -0.169 0.000 1.053 56 S CB -0.031 63.124 63.200 -0.075 0.000 0.953 56 S HN 0.567 nan 8.310 nan 0.000 0.488 57 R N 3.786 124.169 120.500 -0.194 0.000 2.884 57 R HA -0.122 4.227 4.340 0.015 0.000 0.251 57 R C -2.354 173.799 176.300 -0.245 0.000 0.870 57 R CA 0.524 56.508 56.100 -0.194 0.000 0.647 57 R CB -1.527 28.685 30.300 -0.146 0.000 1.415 57 R HN 0.505 nan 8.270 nan 0.000 0.513 58 P HA -0.145 nan 4.420 nan 0.000 0.218 58 P C 0.221 176.996 177.300 -0.875 0.000 1.148 58 P CA 1.357 63.974 63.100 -0.804 0.000 0.822 58 P CB 0.139 31.039 31.700 -1.333 0.000 0.784 59 F N -1.000 118.884 119.950 -0.109 0.000 2.850 59 F HA 0.244 4.779 4.527 0.015 0.000 0.329 59 F C 1.767 177.516 175.800 -0.085 0.000 1.182 59 F CA -0.575 57.379 58.000 -0.075 0.000 1.270 59 F CB -0.343 38.594 39.000 -0.105 0.000 0.979 59 F HN -0.117 nan 8.300 nan 0.000 0.506 60 Q N 0.347 120.116 119.800 -0.052 0.000 2.291 60 Q HA 0.005 4.354 4.340 0.015 0.000 0.205 60 Q C 0.708 176.649 176.000 -0.097 0.000 0.970 60 Q CA 1.048 56.778 55.803 -0.121 0.000 0.876 60 Q CB 0.014 28.591 28.738 -0.269 0.000 0.935 60 Q HN 0.379 nan 8.270 nan 0.000 0.455 61 S N -1.739 113.928 115.700 -0.054 0.000 2.671 61 S HA 0.402 4.881 4.470 0.015 0.000 0.277 61 S C 0.531 175.197 174.600 0.111 0.000 1.165 61 S CA -0.930 57.279 58.200 0.015 0.000 0.822 61 S CB 0.461 63.649 63.200 -0.020 0.000 1.150 61 S HN 0.126 nan 8.310 nan 0.000 0.479 62 I N 0.837 121.479 120.570 0.122 0.000 2.226 62 I HA -0.132 4.047 4.170 0.015 0.000 0.245 62 I C 1.794 177.955 176.117 0.073 0.000 1.100 62 I CA 1.065 62.467 61.300 0.170 0.000 1.374 62 I CB -0.313 37.798 38.000 0.184 0.000 1.057 62 I HN 0.598 nan 8.210 nan 0.000 0.413 63 I N 0.312 120.925 120.570 0.072 0.000 2.226 63 I HA -0.279 3.900 4.170 0.015 0.000 0.245 63 I C 2.534 178.614 176.117 -0.061 0.000 1.100 63 I CA 1.881 63.182 61.300 0.001 0.000 1.374 63 I CB -1.549 36.480 38.000 0.048 0.000 1.057 63 I HN 0.272 nan 8.210 nan 0.000 0.413 64 H N 0.866 119.862 119.070 -0.124 0.000 2.326 64 H HA 0.039 4.604 4.556 0.015 0.000 0.301 64 H C 2.285 177.502 175.328 -0.185 0.000 1.081 64 H CA 1.591 57.529 56.048 -0.183 0.000 1.334 64 H CB -0.295 29.377 29.762 -0.149 0.000 1.385 64 H HN 0.296 nan 8.280 nan 0.000 0.504 65 A N 0.763 123.632 122.820 0.081 0.000 1.940 65 A HA -0.226 4.103 4.320 0.015 0.000 0.219 65 A C 2.191 179.744 177.584 -0.051 0.000 1.176 65 A CA 1.946 54.110 52.037 0.212 0.000 0.631 65 A CB -0.425 18.829 19.000 0.424 0.000 0.814 65 A HN 0.410 nan 8.150 nan 0.000 0.446 66 K N -0.507 119.632 120.400 -0.435 0.000 2.155 66 K HA -0.080 4.249 4.320 0.015 0.000 0.203 66 K C 2.285 178.638 176.600 -0.412 0.000 1.052 66 K CA 1.041 56.782 56.287 -0.910 0.000 0.948 66 K CB -0.175 31.633 32.500 -1.154 0.000 0.728 66 K HN 0.429 nan 8.250 nan 0.000 0.448 67 R N 0.124 120.429 120.500 -0.324 0.000 2.092 67 R HA -0.086 4.263 4.340 0.015 0.000 0.231 67 R C 1.565 177.705 176.300 -0.266 0.000 1.119 67 R CA 1.845 57.753 56.100 -0.319 0.000 0.970 67 R CB -0.284 29.713 30.300 -0.505 0.000 0.864 67 R HN 0.162 nan 8.270 nan 0.000 0.440 68 T N 0.296 114.715 114.554 -0.225 0.000 2.746 68 T HA -0.190 4.169 4.350 0.015 0.000 0.267 68 T C 1.349 176.023 174.700 -0.043 0.000 1.039 68 T CA 1.538 63.537 62.100 -0.168 0.000 1.142 68 T CB -0.467 68.264 68.868 -0.228 0.000 0.866 68 T HN 0.367 nan 8.240 nan 0.000 0.444 69 Y N 2.221 122.454 120.300 -0.111 0.000 2.145 69 Y HA -0.108 4.451 4.550 0.015 0.000 0.286 69 Y C 2.665 178.419 175.900 -0.243 0.000 1.145 69 Y CA 1.472 59.501 58.100 -0.120 0.000 1.148 69 Y CB -0.319 38.076 38.460 -0.108 0.000 0.981 69 Y HN -0.019 nan 8.280 nan 0.000 0.507 70 R N 0.453 120.793 120.500 -0.267 0.000 2.080 70 R HA -0.250 4.099 4.340 0.015 0.000 0.236 70 R C 2.386 178.580 176.300 -0.176 0.000 1.137 70 R CA 2.156 58.148 56.100 -0.181 0.000 0.943 70 R CB -0.525 29.811 30.300 0.059 0.000 0.846 70 R HN 0.568 nan 8.270 nan 0.000 0.431 71 E N 0.022 120.122 120.200 -0.165 0.000 2.077 71 E HA -0.218 4.141 4.350 0.015 0.000 0.193 71 E C 2.022 178.524 176.600 -0.164 0.000 0.989 71 E CA 1.207 57.519 56.400 -0.148 0.000 0.800 71 E CB -0.079 29.543 29.700 -0.131 0.000 0.746 71 E HN 0.274 nan 8.360 nan 0.000 0.452 72 L N 1.340 122.456 121.223 -0.178 0.000 2.017 72 L HA -0.156 4.193 4.340 0.015 0.000 0.208 72 L C 2.300 179.062 176.870 -0.179 0.000 1.073 72 L CA 1.661 56.407 54.840 -0.156 0.000 0.745 72 L CB -0.486 41.511 42.059 -0.103 0.000 0.894 72 L HN 0.029 nan 8.230 nan 0.000 0.432 73 R N -0.397 119.904 120.500 -0.332 0.000 2.083 73 R HA -0.129 4.220 4.340 0.015 0.000 0.237 73 R C 2.321 178.612 176.300 -0.015 0.000 1.137 73 R CA 1.747 57.699 56.100 -0.246 0.000 0.951 73 R CB -1.068 28.907 30.300 -0.541 0.000 0.851 73 R HN 0.422 nan 8.270 nan 0.000 0.434 74 L N 0.396 121.559 121.223 -0.100 0.000 2.027 74 L HA -0.153 4.196 4.340 0.015 0.000 0.206 74 L C 2.514 179.240 176.870 -0.239 0.000 1.074 74 L CA 1.108 55.787 54.840 -0.268 0.000 0.745 74 L CB -0.453 41.391 42.059 -0.359 0.000 0.898 74 L HN 0.128 nan 8.230 nan 0.000 0.433 75 L N -0.464 120.652 121.223 -0.178 0.000 2.083 75 L HA -0.229 4.120 4.340 0.015 0.000 0.209 75 L C 2.510 179.372 176.870 -0.012 0.000 1.083 75 L CA 1.324 56.096 54.840 -0.113 0.000 0.752 75 L CB -0.450 41.547 42.059 -0.102 0.000 0.899 75 L HN 0.223 nan 8.230 nan 0.000 0.433 76 K N -1.394 119.025 120.400 0.032 0.000 2.288 76 K HA -0.158 4.171 4.320 0.015 0.000 0.201 76 K C 2.060 178.747 176.600 0.145 0.000 1.048 76 K CA 0.632 57.007 56.287 0.147 0.000 0.956 76 K CB -0.097 32.508 32.500 0.175 0.000 0.746 76 K HN 0.367 nan 8.250 nan 0.000 0.461 77 H N 0.042 119.119 119.070 0.011 0.000 2.415 77 H HA 0.100 4.664 4.556 0.015 0.000 0.297 77 H C 0.272 175.635 175.328 0.058 0.000 1.048 77 H CA 0.399 56.461 56.048 0.024 0.000 1.365 77 H CB 0.412 30.125 29.762 -0.082 0.000 1.421 77 H HN -0.016 nan 8.280 nan 0.000 0.533 78 M N 2.443 122.113 119.600 0.117 0.000 2.435 78 M HA 0.042 4.531 4.480 0.015 0.000 0.338 78 M C -0.374 175.993 176.300 0.112 0.000 1.628 78 M CA 0.876 56.287 55.300 0.186 0.000 1.215 78 M CB -0.149 32.496 32.600 0.074 0.000 1.905 78 M HN 0.053 nan 8.290 nan 0.000 0.457 79 K N 3.232 123.692 120.400 0.100 0.000 2.687 79 K HA 0.323 4.652 4.320 0.015 0.000 0.197 79 K C -0.834 175.620 176.600 -0.243 0.000 1.049 79 K CA -0.361 55.912 56.287 -0.023 0.000 1.030 79 K CB 1.260 33.770 32.500 0.017 0.000 1.261 79 K HN 0.559 nan 8.250 nan 0.000 0.565 80 H N 0.885 119.709 119.070 -0.409 0.000 3.046 80 H HA 0.117 4.682 4.556 0.014 0.000 0.363 80 H C -0.007 175.173 175.328 -0.247 0.000 1.203 80 H CA -0.328 55.402 56.048 -0.530 0.000 1.169 80 H CB 1.638 30.714 29.762 -1.144 0.000 1.851 80 H HN 0.398 nan 8.280 nan 0.000 0.546 81 E N 2.037 121.956 120.200 -0.469 0.000 2.160 81 E HA -0.172 4.187 4.350 0.015 0.000 0.195 81 E C 0.280 176.866 176.600 -0.024 0.000 0.991 81 E CA 1.429 57.698 56.400 -0.219 0.000 0.810 81 E CB 0.151 29.683 29.700 -0.280 0.000 0.742 81 E HN 0.497 nan 8.360 nan 0.000 0.466 82 N N -0.233 118.609 118.700 0.237 0.000 2.251 82 N HA 0.083 4.832 4.740 0.015 0.000 0.217 82 N C -1.249 174.309 175.510 0.080 0.000 1.124 82 N CA -0.193 52.934 53.050 0.128 0.000 0.843 82 N CB 1.211 39.747 38.487 0.082 0.000 1.024 82 N HN -0.159 nan 8.380 nan 0.000 0.501 83 V N 1.124 121.115 119.914 0.128 0.000 2.760 83 V HA 0.299 4.428 4.120 0.015 0.000 0.309 83 V C -0.196 175.993 176.094 0.159 0.000 1.077 83 V CA -0.988 61.401 62.300 0.147 0.000 0.910 83 V CB 2.350 34.291 31.823 0.197 0.000 1.008 83 V HN 0.081 nan 8.190 nan 0.000 0.424 84 I N 3.579 124.268 120.570 0.199 0.000 2.598 84 I HA 0.314 4.493 4.170 0.015 0.000 0.284 84 I C 0.981 177.179 176.117 0.135 0.000 1.140 84 I CA 1.090 62.488 61.300 0.165 0.000 1.420 84 I CB 0.713 38.810 38.000 0.163 0.000 1.387 84 I HN 0.832 nan 8.210 nan 0.000 0.553 85 G N 6.339 115.204 108.800 0.108 0.000 3.013 85 G HA2 0.585 4.554 3.960 0.015 0.000 0.278 85 G HA3 0.585 4.554 3.960 0.015 0.000 0.278 85 G C -1.418 173.505 174.900 0.038 0.000 1.353 85 G CA -0.561 44.582 45.100 0.072 0.000 1.043 85 G HN 0.364 nan 8.290 nan 0.000 0.523 86 L N 0.300 121.551 121.223 0.047 0.000 2.282 86 L HA 0.494 4.843 4.340 0.015 0.000 0.288 86 L C 0.884 177.799 176.870 0.075 0.000 1.033 86 L CA -0.397 54.441 54.840 -0.003 0.000 0.807 86 L CB 1.381 43.402 42.059 -0.063 0.000 1.209 86 L HN 0.512 nan 8.230 nan 0.000 0.423 87 L N 2.224 123.438 121.223 -0.015 0.000 2.298 87 L HA 0.267 4.616 4.340 0.015 0.000 0.209 87 L C -0.109 176.857 176.870 0.161 0.000 1.084 87 L CA 0.386 55.260 54.840 0.056 0.000 0.816 87 L CB 0.126 42.140 42.059 -0.074 0.000 0.967 87 L HN 0.622 nan 8.230 nan 0.000 0.460 88 D N -1.798 118.551 120.400 -0.085 0.000 2.648 88 D HA 0.414 5.063 4.640 0.015 0.000 0.244 88 D C -1.670 174.373 176.300 -0.428 0.000 1.244 88 D CA -0.217 53.693 54.000 -0.150 0.000 0.772 88 D CB 2.698 43.642 40.800 0.240 0.000 1.379 88 D HN -0.281 nan 8.370 nan 0.000 0.428 89 V N 2.825 122.488 119.914 -0.418 0.000 2.777 89 V HA 0.878 5.007 4.120 0.015 0.000 0.306 89 V C -1.737 174.367 176.094 0.017 0.000 1.112 89 V CA -0.472 61.632 62.300 -0.327 0.000 0.917 89 V CB 1.168 32.725 31.823 -0.443 0.000 1.018 89 V HN 0.561 nan 8.190 nan 0.000 0.426 90 F N 2.636 122.637 119.950 0.085 0.000 2.711 90 F HA 0.928 5.464 4.527 0.015 0.000 0.313 90 F C -0.803 175.196 175.800 0.332 0.000 1.141 90 F CA -0.571 57.548 58.000 0.199 0.000 0.941 90 F CB 1.757 40.889 39.000 0.221 0.000 1.349 90 F HN 0.586 nan 8.300 nan 0.000 0.464 91 T N 1.250 116.206 114.554 0.670 0.000 2.993 91 T HA 0.479 4.838 4.350 0.015 0.000 0.312 91 T C -2.480 172.420 174.700 0.333 0.000 1.115 91 T CA -1.635 60.811 62.100 0.578 0.000 1.027 91 T CB 2.012 71.242 68.868 0.602 0.000 1.116 91 T HN 0.588 nan 8.240 nan 0.000 0.464 92 P HA 0.207 nan 4.420 nan 0.000 0.237 92 P C 0.404 177.516 177.300 -0.313 0.000 1.178 92 P CA -0.013 62.636 63.100 -0.752 0.000 0.766 92 P CB -0.115 31.261 31.700 -0.541 0.000 0.876 93 A N 0.977 123.814 122.820 0.029 0.000 2.511 93 A HA 0.093 4.422 4.320 0.015 0.000 0.242 93 A C 1.242 178.886 177.584 0.101 0.000 1.069 93 A CA -0.068 52.038 52.037 0.114 0.000 0.763 93 A CB -0.029 19.160 19.000 0.316 0.000 1.001 93 A HN 0.061 nan 8.150 nan 0.000 0.498 94 R N 0.555 121.095 120.500 0.065 0.000 2.312 94 R HA 0.132 4.481 4.340 0.015 0.000 0.205 94 R C 0.051 176.411 176.300 0.099 0.000 0.904 94 R CA 0.878 57.023 56.100 0.076 0.000 1.052 94 R CB 0.115 30.439 30.300 0.040 0.000 1.014 94 R HN 0.855 nan 8.270 nan 0.000 0.503 95 S N -1.521 114.217 115.700 0.064 0.000 2.615 95 S HA 0.141 4.620 4.470 0.015 0.000 0.269 95 S C 0.235 174.651 174.600 -0.306 0.000 1.161 95 S CA -0.924 57.260 58.200 -0.028 0.000 0.817 95 S CB 1.137 64.315 63.200 -0.037 0.000 1.131 95 S HN -0.024 nan 8.310 nan 0.000 0.467 96 L N 1.627 122.475 121.223 -0.624 0.000 2.042 96 L HA -0.060 4.289 4.340 0.015 0.000 0.210 96 L C 2.531 179.210 176.870 -0.319 0.000 1.076 96 L CA 2.355 56.678 54.840 -0.861 0.000 0.749 96 L CB -1.114 40.570 42.059 -0.624 0.000 0.893 96 L HN 0.858 nan 8.230 nan 0.000 0.432 97 E N -0.217 119.868 120.200 -0.191 0.000 2.118 97 E HA -0.310 4.049 4.350 0.015 0.000 0.195 97 E C 1.885 178.451 176.600 -0.058 0.000 0.992 97 E CA 1.728 58.067 56.400 -0.102 0.000 0.804 97 E CB -0.673 28.984 29.700 -0.072 0.000 0.741 97 E HN 0.785 nan 8.360 nan 0.000 0.458 98 E N -0.144 120.036 120.200 -0.034 0.000 2.474 98 E HA -0.027 4.332 4.350 0.015 0.000 0.194 98 E C -0.320 176.333 176.600 0.088 0.000 1.041 98 E CA -0.477 55.932 56.400 0.015 0.000 0.874 98 E CB 0.039 29.751 29.700 0.020 0.000 0.914 98 E HN 0.015 nan 8.360 nan 0.000 0.498 99 F N 1.653 121.535 119.950 -0.114 0.000 2.538 99 F HA 0.059 4.595 4.527 0.015 0.000 0.382 99 F C 0.520 176.346 175.800 0.042 0.000 1.069 99 F CA 0.533 58.511 58.000 -0.036 0.000 1.138 99 F CB 0.324 39.226 39.000 -0.163 0.000 1.068 99 F HN -0.077 nan 8.300 nan 0.000 0.556 100 N N 2.049 120.668 118.700 -0.136 0.000 2.149 100 N HA 0.072 4.821 4.740 0.015 0.000 0.229 100 N C -1.271 174.119 175.510 -0.201 0.000 1.284 100 N CA -0.000 52.948 53.050 -0.169 0.000 0.864 100 N CB 0.498 38.950 38.487 -0.058 0.000 1.169 100 N HN 0.441 nan 8.380 nan 0.000 0.478 101 D N -0.155 120.169 120.400 -0.127 0.000 2.433 101 D HA 0.451 5.100 4.640 0.015 0.000 0.236 101 D C -0.960 175.330 176.300 -0.018 0.000 1.026 101 D CA -0.349 53.554 54.000 -0.161 0.000 0.884 101 D CB 2.836 43.573 40.800 -0.104 0.000 1.384 101 D HN -0.290 nan 8.370 nan 0.000 0.477 102 V N 2.002 121.775 119.914 -0.236 0.000 2.638 102 V HA 0.359 4.488 4.120 0.015 0.000 0.306 102 V C -1.291 174.543 176.094 -0.433 0.000 1.052 102 V CA -0.734 61.500 62.300 -0.109 0.000 0.885 102 V CB 1.419 33.198 31.823 -0.073 0.000 0.999 102 V HN 0.407 nan 8.190 nan 0.000 0.424 103 Y N 4.490 124.466 120.300 -0.541 0.000 2.393 103 Y HA 0.737 5.296 4.550 0.015 0.000 0.341 103 Y C -0.140 175.356 175.900 -0.674 0.000 0.988 103 Y CA -0.830 56.811 58.100 -0.765 0.000 1.078 103 Y CB 1.863 39.485 38.460 -1.397 0.000 1.203 103 Y HN 0.420 nan 8.280 nan 0.000 0.453 104 L N 3.925 124.967 121.223 -0.302 0.000 2.341 104 L HA 0.765 5.114 4.340 0.015 0.000 0.278 104 L C -1.014 175.751 176.870 -0.176 0.000 1.005 104 L CA -1.091 53.602 54.840 -0.245 0.000 0.818 104 L CB 1.718 43.667 42.059 -0.183 0.000 1.259 104 L HN 0.303 nan 8.230 nan 0.000 0.418 105 V N 1.178 120.987 119.914 -0.174 0.000 2.495 105 V HA 0.744 4.873 4.120 0.015 0.000 0.298 105 V C 0.116 176.154 176.094 -0.094 0.000 1.031 105 V CA -0.401 61.827 62.300 -0.120 0.000 0.871 105 V CB 1.847 33.603 31.823 -0.113 0.000 0.988 105 V HN 0.935 nan 8.190 nan 0.000 0.432 106 T N -0.010 114.507 114.554 -0.061 0.000 2.812 106 T HA 0.505 4.864 4.350 0.015 0.000 0.294 106 T C -0.490 174.188 174.700 -0.037 0.000 1.159 106 T CA -0.813 61.253 62.100 -0.058 0.000 1.008 106 T CB 1.498 70.371 68.868 0.008 0.000 1.289 106 T HN 0.559 nan 8.240 nan 0.000 0.514 107 H N 0.334 119.430 119.070 0.043 0.000 2.871 107 H HA 0.253 4.817 4.556 0.014 0.000 0.355 107 H C -0.144 175.210 175.328 0.042 0.000 1.092 107 H CA -0.237 55.837 56.048 0.044 0.000 1.420 107 H CB 0.783 30.568 29.762 0.038 0.000 1.400 107 H HN 0.461 nan 8.280 nan 0.000 0.604 108 L N 4.256 125.590 121.223 0.185 0.000 2.290 108 L HA 0.140 4.489 4.340 0.015 0.000 0.284 108 L C -0.335 176.593 176.870 0.097 0.000 1.078 108 L CA -0.168 54.742 54.840 0.118 0.000 0.815 108 L CB 0.321 42.445 42.059 0.109 0.000 1.162 108 L HN 0.430 nan 8.230 nan 0.000 0.435 109 M N 3.415 123.056 119.600 0.069 0.000 2.409 109 M HA 0.346 4.835 4.480 0.015 0.000 0.329 109 M C 1.293 177.611 176.300 0.029 0.000 1.180 109 M CA -0.175 55.150 55.300 0.041 0.000 1.053 109 M CB 0.957 33.574 32.600 0.028 0.000 1.586 109 M HN 0.709 nan 8.290 nan 0.000 0.461 110 G N 1.092 109.902 108.800 0.018 0.000 2.394 110 G HA2 0.327 4.296 3.960 0.015 0.000 0.215 110 G HA3 0.327 4.296 3.960 0.015 0.000 0.215 110 G C 0.233 175.136 174.900 0.005 0.000 1.165 110 G CA 0.840 45.949 45.100 0.014 0.000 0.784 110 G HN 0.840 nan 8.290 nan 0.000 0.535 111 A N -0.267 122.550 122.820 -0.004 0.000 2.601 111 A HA 0.534 4.863 4.320 0.015 0.000 0.291 111 A C -1.689 175.881 177.584 -0.023 0.000 1.075 111 A CA -0.365 51.665 52.037 -0.012 0.000 0.671 111 A CB 0.816 19.807 19.000 -0.014 0.000 1.277 111 A HN 0.229 nan 8.150 nan 0.000 0.417 112 D N 0.563 120.945 120.400 -0.030 0.000 2.229 112 D HA 0.325 4.974 4.640 0.015 0.000 0.249 112 D C 0.887 177.155 176.300 -0.054 0.000 1.027 112 D CA -0.606 53.366 54.000 -0.046 0.000 0.923 112 D CB 1.477 42.247 40.800 -0.050 0.000 1.174 112 D HN 0.316 nan 8.370 nan 0.000 0.443 113 L N 2.365 123.544 121.223 -0.073 0.000 2.051 113 L HA -0.259 4.090 4.340 0.015 0.000 0.214 113 L C 2.034 178.868 176.870 -0.059 0.000 1.076 113 L CA 1.872 56.666 54.840 -0.076 0.000 0.758 113 L CB -1.138 40.858 42.059 -0.105 0.000 0.890 113 L HN 0.650 nan 8.230 nan 0.000 0.433 114 N N -0.390 118.271 118.700 -0.065 0.000 2.037 114 N HA -0.278 4.471 4.740 0.015 0.000 0.196 114 N C 1.527 177.028 175.510 -0.015 0.000 1.034 114 N CA 2.013 55.040 53.050 -0.038 0.000 0.861 114 N CB -0.191 38.270 38.487 -0.043 0.000 1.039 114 N HN 0.599 nan 8.380 nan 0.000 0.427 115 N N -0.064 118.624 118.700 -0.019 0.000 2.453 115 N HA -0.038 4.711 4.740 0.015 0.000 0.183 115 N C 1.555 177.058 175.510 -0.011 0.000 1.041 115 N CA 0.390 53.434 53.050 -0.010 0.000 0.900 115 N CB 0.188 38.668 38.487 -0.012 0.000 0.961 115 N HN 0.361 nan 8.380 nan 0.000 0.443 116 I N -0.147 120.411 120.570 -0.020 0.000 2.628 116 I HA -0.085 4.094 4.170 0.015 0.000 0.255 116 I C 1.932 178.037 176.117 -0.020 0.000 1.119 116 I CA 0.621 61.907 61.300 -0.024 0.000 1.448 116 I CB 0.120 38.097 38.000 -0.038 0.000 1.133 116 I HN 0.040 nan 8.210 nan 0.000 0.438 117 V N -1.580 118.324 119.914 -0.017 0.000 3.650 117 V HA 0.111 4.240 4.120 0.015 0.000 0.271 117 V C 1.109 177.210 176.094 0.011 0.000 1.281 117 V CA -0.272 62.024 62.300 -0.006 0.000 1.120 117 V CB -0.762 31.056 31.823 -0.009 0.000 0.856 117 V HN 0.197 nan 8.190 nan 0.000 0.443 118 K N 0.636 121.046 120.400 0.017 0.000 2.477 118 K HA -0.073 4.256 4.320 0.015 0.000 0.275 118 K C 0.615 177.234 176.600 0.032 0.000 1.054 118 K CA 0.942 57.250 56.287 0.034 0.000 1.135 118 K CB -0.452 32.070 32.500 0.036 0.000 0.854 118 K HN 0.708 nan 8.250 nan 0.000 0.484 119 C N 2.084 121.406 119.300 0.037 0.000 4.326 119 C HA -0.187 4.282 4.460 0.015 0.000 0.284 119 C C -0.209 174.793 174.990 0.019 0.000 1.419 119 C CA 0.655 59.689 59.018 0.027 0.000 1.920 119 C CB -2.682 25.075 27.740 0.029 0.000 1.306 119 C HN 0.860 nan 8.230 nan 0.000 0.786 120 Q N -0.332 119.480 119.800 0.019 0.000 2.340 120 Q HA 0.485 4.834 4.340 0.015 0.000 0.268 120 Q C -0.277 175.736 176.000 0.023 0.000 1.031 120 Q CA -0.345 55.470 55.803 0.018 0.000 0.804 120 Q CB 1.787 30.534 28.738 0.015 0.000 1.286 120 Q HN 0.421 nan 8.270 nan 0.000 0.448 121 K N 3.518 123.933 120.400 0.026 0.000 2.297 121 K HA 0.316 4.645 4.320 0.015 0.000 0.286 121 K C -0.867 175.763 176.600 0.051 0.000 1.053 121 K CA -0.185 56.123 56.287 0.035 0.000 0.940 121 K CB 0.510 33.029 32.500 0.032 0.000 1.019 121 K HN 0.556 nan 8.250 nan 0.000 0.475 122 L N 2.745 124.008 121.223 0.066 0.000 2.387 122 L HA 0.311 4.660 4.340 0.015 0.000 0.266 122 L C 0.783 177.731 176.870 0.129 0.000 1.059 122 L CA -0.960 53.943 54.840 0.105 0.000 0.801 122 L CB 1.515 43.643 42.059 0.115 0.000 1.223 122 L HN 0.803 nan 8.230 nan 0.000 0.456 123 T N -3.620 111.046 114.554 0.186 0.000 2.899 123 T HA 0.014 4.373 4.350 0.015 0.000 0.295 123 T C 0.656 175.427 174.700 0.117 0.000 1.033 123 T CA -0.538 61.636 62.100 0.123 0.000 1.084 123 T CB 1.218 70.133 68.868 0.077 0.000 0.979 123 T HN 0.666 nan 8.240 nan 0.000 0.532 124 D N 0.665 121.119 120.400 0.090 0.000 2.149 124 D HA -0.178 4.471 4.640 0.015 0.000 0.198 124 D C 1.580 177.941 176.300 0.101 0.000 0.990 124 D CA 1.627 55.701 54.000 0.123 0.000 0.839 124 D CB -0.265 40.606 40.800 0.119 0.000 0.948 124 D HN 0.826 nan 8.370 nan 0.000 0.460 125 D N -1.401 119.011 120.400 0.019 0.000 2.144 125 D HA -0.186 4.463 4.640 0.015 0.000 0.200 125 D C 1.820 178.157 176.300 0.061 0.000 0.978 125 D CA 1.112 55.109 54.000 -0.006 0.000 0.833 125 D CB -0.073 40.657 40.800 -0.116 0.000 0.961 125 D HN 0.290 nan 8.370 nan 0.000 0.470 126 H N -0.507 118.642 119.070 0.131 0.000 2.389 126 H HA -0.027 4.538 4.556 0.015 0.000 0.299 126 H C 2.302 177.719 175.328 0.148 0.000 1.081 126 H CA 1.102 57.240 56.048 0.150 0.000 1.345 126 H CB -0.314 29.513 29.762 0.108 0.000 1.393 126 H HN 0.125 nan 8.280 nan 0.000 0.520 127 V N 1.139 121.206 119.914 0.255 0.000 2.307 127 V HA -0.252 3.877 4.120 0.015 0.000 0.245 127 V C 2.462 178.711 176.094 0.260 0.000 1.045 127 V CA 1.584 64.017 62.300 0.222 0.000 1.024 127 V CB -0.525 31.430 31.823 0.219 0.000 0.651 127 V HN 0.377 nan 8.190 nan 0.000 0.449 128 Q N -1.040 118.888 119.800 0.213 0.000 2.077 128 Q HA -0.264 4.085 4.340 0.015 0.000 0.206 128 Q C 2.196 178.319 176.000 0.204 0.000 0.989 128 Q CA 2.331 58.210 55.803 0.127 0.000 0.853 128 Q CB -0.310 28.399 28.738 -0.049 0.000 0.907 128 Q HN 0.634 nan 8.270 nan 0.000 0.418 129 F N 0.782 120.647 119.950 -0.141 0.000 2.163 129 F HA -0.093 4.442 4.527 0.014 0.000 0.297 129 F C 1.737 177.455 175.800 -0.137 0.000 1.094 129 F CA 1.018 58.762 58.000 -0.426 0.000 1.290 129 F CB -0.204 38.603 39.000 -0.321 0.000 1.017 129 F HN -0.028 nan 8.300 nan 0.000 0.483 130 L N -0.429 120.730 121.223 -0.107 0.000 2.056 130 L HA -0.227 4.122 4.340 0.015 0.000 0.207 130 L C 2.380 179.152 176.870 -0.164 0.000 1.078 130 L CA 0.681 55.394 54.840 -0.212 0.000 0.749 130 L CB -0.643 41.372 42.059 -0.072 0.000 0.901 130 L HN 0.083 nan 8.230 nan 0.000 0.433 131 I N -1.021 119.551 120.570 0.005 0.000 2.439 131 I HA -0.282 3.897 4.170 0.015 0.000 0.251 131 I C 2.473 178.497 176.117 -0.154 0.000 1.139 131 I CA 1.386 62.705 61.300 0.032 0.000 1.438 131 I CB -1.176 37.007 38.000 0.303 0.000 1.085 131 I HN 0.255 nan 8.210 nan 0.000 0.427 132 Y N 2.389 122.513 120.300 -0.293 0.000 2.128 132 Y HA -0.284 4.274 4.550 0.014 0.000 0.284 132 Y C 2.665 178.319 175.900 -0.410 0.000 1.154 132 Y CA 1.926 59.669 58.100 -0.595 0.000 1.149 132 Y CB -0.347 37.875 38.460 -0.398 0.000 0.976 132 Y HN 0.245 nan 8.280 nan 0.000 0.505 133 Q N -0.099 119.421 119.800 -0.468 0.000 2.079 133 Q HA -0.140 4.209 4.340 0.015 0.000 0.200 133 Q C 2.360 178.127 176.000 -0.387 0.000 0.974 133 Q CA 1.948 57.478 55.803 -0.455 0.000 0.840 133 Q CB -0.179 28.295 28.738 -0.440 0.000 0.898 133 Q HN 0.558 nan 8.270 nan 0.000 0.430 134 I N 0.726 121.092 120.570 -0.339 0.000 2.163 134 I HA -0.311 3.868 4.170 0.015 0.000 0.243 134 I C 2.169 178.095 176.117 -0.318 0.000 1.085 134 I CA 1.229 62.356 61.300 -0.289 0.000 1.347 134 I CB -0.281 37.579 38.000 -0.234 0.000 1.044 134 I HN 0.200 nan 8.210 nan 0.000 0.408 135 L N 0.119 121.123 121.223 -0.365 0.000 2.131 135 L HA -0.207 4.142 4.340 0.015 0.000 0.210 135 L C 2.747 179.397 176.870 -0.368 0.000 1.092 135 L CA 1.199 55.828 54.840 -0.351 0.000 0.759 135 L CB -0.558 41.260 42.059 -0.402 0.000 0.903 135 L HN 0.225 nan 8.230 nan 0.000 0.435 136 R N 0.254 120.466 120.500 -0.481 0.000 2.081 136 R HA -0.128 4.221 4.340 0.015 0.000 0.235 136 R C 2.286 178.421 176.300 -0.276 0.000 1.131 136 R CA 1.494 57.386 56.100 -0.347 0.000 0.960 136 R CB -0.462 29.589 30.300 -0.416 0.000 0.856 136 R HN 0.351 nan 8.270 nan 0.000 0.436 137 G N 0.685 109.290 108.800 -0.324 0.000 2.408 137 G HA2 -0.202 3.767 3.960 0.015 0.000 0.217 137 G HA3 -0.202 3.767 3.960 0.015 0.000 0.217 137 G C 1.435 176.129 174.900 -0.344 0.000 1.150 137 G CA 0.473 45.300 45.100 -0.454 0.000 0.776 137 G HN 0.226 nan 8.290 nan 0.000 0.542 138 L N 0.083 121.100 121.223 -0.344 0.000 2.093 138 L HA -0.026 4.323 4.340 0.015 0.000 0.208 138 L C 2.825 179.422 176.870 -0.455 0.000 1.085 138 L CA 1.374 55.921 54.840 -0.489 0.000 0.755 138 L CB -0.310 41.454 42.059 -0.493 0.000 0.904 138 L HN 0.244 nan 8.230 nan 0.000 0.435 139 K N -0.207 120.053 120.400 -0.233 0.000 2.032 139 K HA -0.286 4.043 4.320 0.015 0.000 0.209 139 K C 2.288 178.874 176.600 -0.024 0.000 1.048 139 K CA 1.930 58.174 56.287 -0.072 0.000 0.927 139 K CB -0.333 32.156 32.500 -0.019 0.000 0.712 139 K HN 0.164 nan 8.250 nan 0.000 0.441 140 Y N 1.371 121.553 120.300 -0.196 0.000 2.114 140 Y HA -0.216 4.342 4.550 0.012 0.000 0.284 140 Y C 1.935 177.798 175.900 -0.060 0.000 1.143 140 Y CA 1.927 59.943 58.100 -0.140 0.000 1.135 140 Y CB -0.264 37.963 38.460 -0.389 0.000 0.980 140 Y HN 0.019 nan 8.280 nan 0.000 0.499 141 I N -0.264 120.300 120.570 -0.009 0.000 2.163 141 I HA -0.406 3.773 4.170 0.015 0.000 0.243 141 I C 2.257 178.414 176.117 0.066 0.000 1.085 141 I CA 2.065 63.384 61.300 0.033 0.000 1.347 141 I CB -0.600 37.489 38.000 0.148 0.000 1.044 141 I HN 0.381 nan 8.210 nan 0.000 0.408 142 H N -0.353 118.717 119.070 -0.000 0.000 2.423 142 H HA -0.108 4.456 4.556 0.014 0.000 0.297 142 H C 2.465 177.783 175.328 -0.018 0.000 1.075 142 H CA 1.076 57.128 56.048 0.007 0.000 1.342 142 H CB 0.038 29.811 29.762 0.019 0.000 1.395 142 H HN 0.394 nan 8.280 nan 0.000 0.530 143 S N 0.596 116.336 115.700 0.066 0.000 2.469 143 S HA -0.037 4.442 4.470 0.015 0.000 0.238 143 S C 1.944 176.536 174.600 -0.014 0.000 0.998 143 S CA 0.638 58.846 58.200 0.014 0.000 0.957 143 S CB 0.067 63.254 63.200 -0.020 0.000 0.764 143 S HN 0.406 nan 8.310 nan 0.000 0.514 144 A N 0.819 123.611 122.820 -0.047 0.000 2.379 144 A HA 0.358 4.687 4.320 0.015 0.000 0.236 144 A C 0.305 177.915 177.584 0.042 0.000 1.272 144 A CA 0.143 52.169 52.037 -0.019 0.000 0.886 144 A CB -0.265 18.674 19.000 -0.102 0.000 0.962 144 A HN 0.316 nan 8.150 nan 0.000 0.504 145 D N -0.883 119.550 120.400 0.055 0.000 2.870 145 D HA -0.149 4.500 4.640 0.015 0.000 0.228 145 D C -0.257 176.099 176.300 0.093 0.000 1.147 145 D CA 1.093 55.131 54.000 0.063 0.000 0.757 145 D CB -1.682 39.149 40.800 0.052 0.000 1.091 145 D HN 0.583 nan 8.370 nan 0.000 0.429 146 I N 0.481 121.120 120.570 0.115 0.000 2.412 146 I HA 0.403 4.582 4.170 0.015 0.000 0.296 146 I C 0.736 177.002 176.117 0.248 0.000 0.987 146 I CA -0.843 60.543 61.300 0.143 0.000 1.180 146 I CB 1.609 39.645 38.000 0.060 0.000 1.340 146 I HN -0.165 nan 8.210 nan 0.000 0.455 147 I N 4.734 125.444 120.570 0.232 0.000 2.433 147 I HA 0.198 4.377 4.170 0.015 0.000 0.292 147 I C 1.050 177.349 176.117 0.304 0.000 1.001 147 I CA -0.594 60.869 61.300 0.271 0.000 1.119 147 I CB 1.799 39.919 38.000 0.201 0.000 1.289 147 I HN 0.687 nan 8.210 nan 0.000 0.438 148 H N 6.848 126.039 119.070 0.202 0.000 2.307 148 H HA 0.009 4.574 4.556 0.014 0.000 0.303 148 H C 1.048 176.414 175.328 0.065 0.000 1.073 148 H CA 2.008 58.085 56.048 0.049 0.000 1.338 148 H CB 0.471 30.100 29.762 -0.222 0.000 1.389 148 H HN 0.638 nan 8.280 nan 0.000 0.503 149 R N -0.873 119.784 120.500 0.262 0.000 3.749 149 R HA -0.199 4.150 4.340 0.015 0.000 0.476 149 R C -0.244 176.148 176.300 0.152 0.000 0.814 149 R CA 1.429 57.619 56.100 0.150 0.000 1.494 149 R CB -1.570 28.800 30.300 0.116 0.000 2.164 149 R HN 0.394 nan 8.270 nan 0.000 0.473 150 D N 0.304 120.923 120.400 0.365 0.000 2.865 150 D HA 0.247 4.896 4.640 0.015 0.000 0.347 150 D C -0.557 175.824 176.300 0.135 0.000 1.498 150 D CA -0.199 53.923 54.000 0.204 0.000 0.787 150 D CB 0.424 41.302 40.800 0.129 0.000 1.190 150 D HN 0.090 nan 8.370 nan 0.000 0.445 151 L N 2.081 123.266 121.223 -0.063 0.000 2.477 151 L HA 0.235 4.584 4.340 0.015 0.000 0.272 151 L C 0.360 177.098 176.870 -0.219 0.000 1.157 151 L CA 0.620 55.242 54.840 -0.362 0.000 0.889 151 L CB 0.271 42.109 42.059 -0.368 0.000 1.158 151 L HN 0.195 nan 8.230 nan 0.000 0.473 152 K N 2.578 122.780 120.400 -0.329 0.000 2.607 152 K HA 0.419 4.748 4.320 0.015 0.000 0.287 152 K C -2.760 173.541 176.600 -0.499 0.000 0.996 152 K CA -1.559 54.389 56.287 -0.565 0.000 0.876 152 K CB 1.220 33.433 32.500 -0.478 0.000 1.496 152 K HN -0.088 nan 8.250 nan 0.000 0.415 153 P HA -0.257 nan 4.420 nan 0.000 0.217 153 P C 1.171 178.339 177.300 -0.219 0.000 1.151 153 P CA 2.019 64.917 63.100 -0.337 0.000 0.849 153 P CB 0.069 31.601 31.700 -0.280 0.000 0.787 154 S N -2.502 113.074 115.700 -0.206 0.000 2.555 154 S HA -0.006 4.473 4.470 0.015 0.000 0.230 154 S C 1.380 175.914 174.600 -0.111 0.000 0.978 154 S CA 0.656 58.779 58.200 -0.129 0.000 0.934 154 S CB -0.833 62.303 63.200 -0.105 0.000 0.766 154 S HN 0.050 nan 8.310 nan 0.000 0.533 155 N N 0.934 119.550 118.700 -0.141 0.000 2.238 155 N HA 0.410 5.159 4.740 0.015 0.000 0.222 155 N C -1.041 174.387 175.510 -0.136 0.000 1.133 155 N CA 0.040 53.026 53.050 -0.106 0.000 0.854 155 N CB 0.531 38.967 38.487 -0.085 0.000 1.041 155 N HN 0.441 nan 8.380 nan 0.000 0.510 156 L N 0.671 121.808 121.223 -0.144 0.000 2.372 156 L HA 0.678 5.027 4.340 0.015 0.000 0.274 156 L C -0.430 176.379 176.870 -0.101 0.000 0.988 156 L CA -0.804 53.949 54.840 -0.145 0.000 0.833 156 L CB 1.862 43.812 42.059 -0.182 0.000 1.236 156 L HN -0.110 nan 8.230 nan 0.000 0.410 157 A N 3.734 126.509 122.820 -0.075 0.000 2.325 157 A HA 0.919 5.248 4.320 0.015 0.000 0.333 157 A C -0.743 176.807 177.584 -0.057 0.000 1.155 157 A CA -0.504 51.503 52.037 -0.051 0.000 0.814 157 A CB 1.769 20.757 19.000 -0.020 0.000 1.206 157 A HN 0.401 nan 8.150 nan 0.000 0.482 158 V N 1.958 121.844 119.914 -0.047 0.000 3.007 158 V HA 0.421 4.550 4.120 0.015 0.000 0.311 158 V C -0.504 175.576 176.094 -0.023 0.000 1.120 158 V CA -0.789 61.483 62.300 -0.047 0.000 0.980 158 V CB 2.293 34.083 31.823 -0.057 0.000 1.033 158 V HN 1.157 nan 8.190 nan 0.000 0.429 159 N N 1.295 119.987 118.700 -0.014 0.000 2.604 159 N HA 0.344 5.093 4.740 0.015 0.000 0.297 159 N C 0.425 175.941 175.510 0.010 0.000 1.266 159 N CA -0.726 52.324 53.050 0.001 0.000 0.961 159 N CB 0.489 38.977 38.487 0.002 0.000 1.166 159 N HN 0.452 nan 8.380 nan 0.000 0.601 160 E N -0.928 119.282 120.200 0.016 0.000 2.267 160 E HA -0.105 4.254 4.350 0.015 0.000 0.197 160 E C -0.096 176.527 176.600 0.038 0.000 0.998 160 E CA 1.170 57.582 56.400 0.020 0.000 0.830 160 E CB -0.308 29.404 29.700 0.020 0.000 0.751 160 E HN 0.542 nan 8.360 nan 0.000 0.491 161 D N -1.185 119.248 120.400 0.055 0.000 2.325 161 D HA 0.084 4.733 4.640 0.015 0.000 0.225 161 D C -0.007 176.396 176.300 0.172 0.000 1.096 161 D CA -0.012 54.047 54.000 0.098 0.000 0.844 161 D CB -0.110 40.746 40.800 0.093 0.000 0.925 161 D HN 0.083 nan 8.370 nan 0.000 0.513 162 C N 0.800 120.168 119.300 0.113 0.000 4.320 162 C HA -0.195 4.274 4.460 0.015 0.000 0.281 162 C C 0.579 175.598 174.990 0.048 0.000 1.432 162 C CA -0.159 58.924 59.018 0.109 0.000 1.884 162 C CB -2.269 25.624 27.740 0.254 0.000 1.378 162 C HN 0.410 nan 8.230 nan 0.000 0.771 163 E N 0.025 120.266 120.200 0.068 0.000 2.415 163 E HA 0.352 4.711 4.350 0.015 0.000 0.263 163 E C -0.034 176.514 176.600 -0.087 0.000 0.995 163 E CA 0.204 56.603 56.400 -0.002 0.000 0.915 163 E CB 0.686 30.403 29.700 0.028 0.000 0.951 163 E HN 0.616 nan 8.360 nan 0.000 0.449 164 L N 3.149 124.275 121.223 -0.162 0.000 2.346 164 L HA 0.462 4.811 4.340 0.015 0.000 0.274 164 L C -0.994 175.808 176.870 -0.113 0.000 1.007 164 L CA -0.605 54.143 54.840 -0.154 0.000 0.818 164 L CB 1.030 42.951 42.059 -0.230 0.000 1.284 164 L HN 0.386 nan 8.230 nan 0.000 0.424 165 K N 5.460 125.809 120.400 -0.084 0.000 2.427 165 K HA 0.517 4.846 4.320 0.015 0.000 0.252 165 K C -1.286 175.276 176.600 -0.062 0.000 0.931 165 K CA -0.665 55.595 56.287 -0.045 0.000 0.793 165 K CB 2.589 35.091 32.500 0.004 0.000 1.211 165 K HN 0.516 nan 8.250 nan 0.000 0.426 166 I N 4.772 125.302 120.570 -0.066 0.000 2.395 166 I HA 0.211 4.390 4.170 0.015 0.000 0.289 166 I C -0.274 175.839 176.117 -0.007 0.000 1.023 166 I CA -0.608 60.614 61.300 -0.129 0.000 1.350 166 I CB 0.426 38.285 38.000 -0.236 0.000 1.409 166 I HN 0.385 nan 8.210 nan 0.000 0.507 167 L N 2.620 123.844 121.223 0.002 0.000 2.251 167 L HA 0.677 5.026 4.340 0.015 0.000 0.244 167 L C -0.574 176.407 176.870 0.184 0.000 1.095 167 L CA -1.034 53.894 54.840 0.146 0.000 0.910 167 L CB 0.243 42.368 42.059 0.110 0.000 1.516 167 L HN 0.377 nan 8.230 nan 0.000 0.429 168 D N 0.534 121.065 120.400 0.219 0.000 2.890 168 D HA -0.204 4.445 4.640 0.015 0.000 0.226 168 D C -0.222 176.117 176.300 0.065 0.000 1.207 168 D CA 0.897 54.994 54.000 0.162 0.000 0.764 168 D CB -0.945 39.903 40.800 0.079 0.000 0.948 168 D HN 0.358 nan 8.370 nan 0.000 0.404 177 D N 1.363 121.766 120.400 0.005 0.000 2.144 177 D HA -0.180 4.469 4.640 0.015 0.000 0.199 177 D C 1.955 178.250 176.300 -0.009 0.000 0.984 177 D CA 1.937 55.938 54.000 0.002 0.000 0.834 177 D CB 0.209 41.007 40.800 -0.003 0.000 0.955 177 D HN 0.654 nan 8.370 nan 0.000 0.465 178 E N -0.580 119.607 120.200 -0.021 0.000 2.418 178 E HA -0.136 4.223 4.350 0.015 0.000 0.197 178 E C 1.313 177.873 176.600 -0.067 0.000 1.026 178 E CA 0.454 56.825 56.400 -0.048 0.000 0.862 178 E CB -0.122 29.544 29.700 -0.056 0.000 0.799 178 E HN 0.349 nan 8.360 nan 0.000 0.518 179 M N 1.473 121.053 119.600 -0.032 0.000 2.431 179 M HA 0.154 4.643 4.480 0.015 0.000 0.237 179 M C 0.023 176.327 176.300 0.007 0.000 1.130 179 M CA 0.394 55.667 55.300 -0.046 0.000 1.002 179 M CB 0.704 33.311 32.600 0.011 0.000 1.524 179 M HN -0.110 nan 8.290 nan 0.000 0.482 180 T N 0.927 115.500 114.554 0.031 0.000 2.845 180 T HA 0.601 4.960 4.350 0.015 0.000 0.288 180 T C 0.709 175.433 174.700 0.039 0.000 0.980 180 T CA 0.459 62.608 62.100 0.081 0.000 1.071 180 T CB 1.644 70.549 68.868 0.062 0.000 0.941 180 T HN 0.639 nan 8.240 nan 0.000 0.487 181 G N 1.929 110.782 108.800 0.088 0.000 2.568 181 G HA2 -0.227 3.742 3.960 0.015 0.000 0.222 181 G HA3 -0.227 3.742 3.960 0.015 0.000 0.222 181 G C -0.778 174.213 174.900 0.153 0.000 1.321 181 G CA -0.598 44.573 45.100 0.119 0.000 0.893 181 G HN 0.753 nan 8.290 nan 0.000 0.569 182 Y N 1.697 122.052 120.300 0.091 0.000 2.632 182 Y HA 0.476 5.035 4.550 0.015 0.000 0.336 182 Y C 0.822 176.701 175.900 -0.034 0.000 1.237 182 Y CA 0.082 58.323 58.100 0.235 0.000 1.595 182 Y CB -0.111 38.508 38.460 0.265 0.000 1.508 182 Y HN 1.081 nan 8.280 nan 0.000 0.480 183 V N 1.290 120.801 119.914 -0.672 0.000 2.686 183 V HA 0.717 4.846 4.120 0.015 0.000 0.306 183 V C 0.546 175.511 176.094 -1.881 0.000 1.065 183 V CA -0.402 61.283 62.300 -1.025 0.000 0.894 183 V CB 1.118 32.654 31.823 -0.479 0.000 1.004 183 V HN 0.517 nan 8.190 nan 0.000 0.424 184 A N 2.653 124.488 122.820 -1.641 0.000 2.125 184 A HA -0.042 4.287 4.320 0.015 0.000 0.219 184 A C 2.004 179.365 177.584 -0.371 0.000 1.156 184 A CA 2.095 53.558 52.037 -0.956 0.000 0.671 184 A CB -0.867 18.001 19.000 -0.221 0.000 0.794 184 A HN 1.526 nan 8.150 nan 0.000 0.459 185 T N -3.115 111.195 114.554 -0.407 0.000 2.977 185 T HA -0.079 4.280 4.350 0.015 0.000 0.271 185 T C 1.697 176.298 174.700 -0.166 0.000 1.105 185 T CA 1.373 63.350 62.100 -0.206 0.000 1.116 185 T CB -0.120 68.634 68.868 -0.190 0.000 0.878 185 T HN 0.532 nan 8.240 nan 0.000 0.509 186 R N -1.496 118.830 120.500 -0.291 0.000 2.394 186 R HA 0.167 4.516 4.340 0.015 0.000 0.220 186 R C 1.291 177.575 176.300 -0.026 0.000 0.887 186 R CA -0.223 55.757 56.100 -0.199 0.000 1.034 186 R CB 0.209 30.310 30.300 -0.331 0.000 1.179 186 R HN 0.345 nan 8.270 nan 0.000 0.561 187 W N 0.221 121.441 121.300 -0.132 0.000 2.421 187 W HA -0.110 4.559 4.660 0.015 0.000 0.270 187 W C 0.643 176.935 176.519 -0.379 0.000 1.233 187 W CA 0.676 57.840 57.345 -0.301 0.000 1.226 187 W CB -0.520 28.627 29.460 -0.522 0.000 1.121 187 W HN 0.150 nan 8.180 nan 0.000 0.579 188 Y N -0.130 120.327 120.300 0.262 0.000 2.485 188 Y HA 0.229 4.788 4.550 0.015 0.000 0.260 188 Y C 1.137 177.192 175.900 0.259 0.000 1.173 188 Y CA -0.436 57.809 58.100 0.242 0.000 1.252 188 Y CB -0.360 38.175 38.460 0.126 0.000 1.123 188 Y HN -0.403 nan 8.280 nan 0.000 0.524 189 R N 1.372 122.015 120.500 0.239 0.000 2.390 189 R HA 0.495 4.844 4.340 0.015 0.000 0.291 189 R C 0.281 176.526 176.300 -0.092 0.000 1.070 189 R CA -0.229 55.911 56.100 0.067 0.000 1.014 189 R CB 0.693 30.944 30.300 -0.081 0.000 1.007 189 R HN 0.163 nan 8.270 nan 0.000 0.466 190 A N 5.121 127.765 122.820 -0.293 0.000 2.462 190 A HA 0.210 4.539 4.320 0.015 0.000 0.243 190 A C -1.126 175.934 177.584 -0.872 0.000 1.076 190 A CA -1.158 50.311 52.037 -0.947 0.000 0.773 190 A CB 0.058 18.737 19.000 -0.535 0.000 1.010 190 A HN 0.483 nan 8.150 nan 0.000 0.493 191 P HA -0.247 nan 4.420 nan 0.000 0.216 191 P C 1.088 177.618 177.300 -1.284 0.000 1.150 191 P CA 1.749 64.178 63.100 -1.118 0.000 0.843 191 P CB 0.030 31.015 31.700 -1.190 0.000 0.787 192 E N 0.146 119.767 120.200 -0.965 0.000 2.204 192 E HA -0.147 4.212 4.350 0.015 0.000 0.194 192 E C 2.114 178.498 176.600 -0.360 0.000 0.989 192 E CA 0.834 56.909 56.400 -0.543 0.000 0.824 192 E CB -0.996 28.697 29.700 -0.010 0.000 0.756 192 E HN 0.335 nan 8.360 nan 0.000 0.477 193 I N -0.254 120.050 120.570 -0.443 0.000 3.081 193 I HA -0.007 4.172 4.170 0.015 0.000 0.274 193 I C 2.642 178.574 176.117 -0.308 0.000 1.178 193 I CA 0.217 61.267 61.300 -0.416 0.000 1.460 193 I CB 0.059 37.637 38.000 -0.704 0.000 1.137 193 I HN 0.030 nan 8.210 nan 0.000 0.443 194 M N 0.492 119.873 119.600 -0.364 0.000 2.159 194 M HA -0.158 4.331 4.480 0.015 0.000 0.263 194 M C 1.023 177.235 176.300 -0.147 0.000 1.063 194 M CA 1.938 57.090 55.300 -0.247 0.000 1.110 194 M CB 0.087 32.504 32.600 -0.305 0.000 1.374 194 M HN 0.229 nan 8.290 nan 0.000 0.411 195 L N 0.218 121.250 121.223 -0.318 0.000 2.857 195 L HA 0.195 4.544 4.340 0.015 0.000 0.249 195 L C -0.107 176.722 176.870 -0.068 0.000 1.172 195 L CA -0.379 54.339 54.840 -0.203 0.000 0.980 195 L CB -0.147 41.723 42.059 -0.315 0.000 1.299 195 L HN 0.343 nan 8.230 nan 0.000 0.535 196 N N 0.009 118.672 118.700 -0.062 0.000 2.705 196 N HA -0.241 4.508 4.740 0.015 0.000 0.255 196 N C 0.423 176.080 175.510 0.244 0.000 1.008 196 N CA 0.627 53.733 53.050 0.094 0.000 0.742 196 N CB -0.891 37.655 38.487 0.098 0.000 0.906 196 N HN 0.457 nan 8.380 nan 0.000 0.541 197 W N -0.028 121.296 121.300 0.039 0.000 2.436 197 W HA 0.117 4.786 4.660 0.015 0.000 0.284 197 W C 1.745 178.294 176.519 0.051 0.000 1.225 197 W CA 0.770 58.134 57.345 0.032 0.000 1.271 197 W CB -0.160 29.301 29.460 0.002 0.000 1.114 197 W HN 0.428 nan 8.180 nan 0.000 0.559 198 M N -2.964 116.828 119.600 0.321 0.000 3.196 198 M HA 0.246 4.735 4.480 0.015 0.000 0.279 198 M C -1.017 175.429 176.300 0.244 0.000 1.173 198 M CA -1.038 54.401 55.300 0.230 0.000 0.820 198 M CB 1.703 34.421 32.600 0.197 0.000 1.621 198 M HN -0.231 nan 8.290 nan 0.000 0.521 199 H N 2.028 121.138 119.070 0.066 0.000 2.975 199 H HA 0.394 4.959 4.556 0.015 0.000 0.303 199 H C -1.613 173.720 175.328 0.009 0.000 1.023 199 H CA 0.404 56.429 56.048 -0.039 0.000 1.473 199 H CB -0.009 29.712 29.762 -0.067 0.000 1.498 199 H HN 0.515 nan 8.280 nan 0.000 0.549 200 Y N 3.517 123.677 120.300 -0.234 0.000 2.403 200 Y HA 0.363 4.922 4.550 0.015 0.000 0.323 200 Y C 0.226 175.892 175.900 -0.389 0.000 1.226 200 Y CA -1.281 56.677 58.100 -0.236 0.000 1.235 200 Y CB 0.605 39.001 38.460 -0.108 0.000 1.248 200 Y HN 0.710 nan 8.280 nan 0.000 0.489 201 N N 0.804 119.482 118.700 -0.036 0.000 2.813 201 N HA 0.102 4.851 4.740 0.015 0.000 0.320 201 N C 0.463 175.963 175.510 -0.018 0.000 1.315 201 N CA -0.492 52.496 53.050 -0.104 0.000 0.871 201 N CB 0.581 39.011 38.487 -0.095 0.000 1.241 201 N HN 0.949 nan 8.380 nan 0.000 0.602 202 Q N -1.186 118.531 119.800 -0.140 0.000 2.364 202 Q HA -0.104 4.245 4.340 0.015 0.000 0.209 202 Q C 0.910 176.782 176.000 -0.213 0.000 0.977 202 Q CA 1.872 57.483 55.803 -0.320 0.000 0.885 202 Q CB -0.864 27.399 28.738 -0.792 0.000 0.941 202 Q HN 0.792 nan 8.270 nan 0.000 0.464 203 T N -1.072 113.440 114.554 -0.071 0.000 3.098 203 T HA -0.031 4.328 4.350 0.015 0.000 0.266 203 T C 1.857 176.623 174.700 0.110 0.000 1.145 203 T CA 0.773 62.898 62.100 0.041 0.000 1.092 203 T CB -0.472 68.436 68.868 0.066 0.000 0.908 203 T HN 0.342 nan 8.240 nan 0.000 0.526 204 V N -0.063 119.900 119.914 0.081 0.000 2.490 204 V HA -0.113 4.016 4.120 0.015 0.000 0.250 204 V C 2.075 178.259 176.094 0.151 0.000 1.061 204 V CA 1.731 64.073 62.300 0.070 0.000 1.064 204 V CB -0.732 31.051 31.823 -0.067 0.000 0.670 204 V HN 0.238 nan 8.190 nan 0.000 0.461 205 D N 0.710 121.208 120.400 0.164 0.000 2.178 205 D HA -0.051 4.598 4.640 0.015 0.000 0.202 205 D C 2.178 178.581 176.300 0.172 0.000 0.974 205 D CA 1.277 55.386 54.000 0.182 0.000 0.841 205 D CB -0.093 40.879 40.800 0.286 0.000 0.953 205 D HN 0.409 nan 8.370 nan 0.000 0.478 206 I N 0.405 121.095 120.570 0.199 0.000 2.394 206 I HA -0.198 3.981 4.170 0.015 0.000 0.251 206 I C 2.318 178.538 176.117 0.172 0.000 1.136 206 I CA 0.598 61.993 61.300 0.158 0.000 1.425 206 I CB -0.954 37.139 38.000 0.154 0.000 1.079 206 I HN 0.276 nan 8.210 nan 0.000 0.425 207 W N 2.115 123.452 121.300 0.063 0.000 2.358 207 W HA -0.223 4.445 4.660 0.014 0.000 0.303 207 W C 2.458 179.035 176.519 0.098 0.000 1.208 207 W CA 1.769 59.162 57.345 0.080 0.000 1.274 207 W CB -0.265 29.227 29.460 0.052 0.000 1.138 207 W HN 0.095 nan 8.180 nan 0.000 0.515 208 S N 0.858 116.734 115.700 0.293 0.000 2.368 208 S HA -0.191 4.288 4.470 0.015 0.000 0.225 208 S C 1.853 176.498 174.600 0.075 0.000 1.030 208 S CA 1.710 60.040 58.200 0.217 0.000 0.999 208 S CB -0.781 62.517 63.200 0.164 0.000 0.844 208 S HN 0.134 nan 8.310 nan 0.000 0.459 209 V N 1.798 121.722 119.914 0.017 0.000 2.343 209 V HA -0.150 3.979 4.120 0.015 0.000 0.247 209 V C 2.652 178.711 176.094 -0.060 0.000 1.051 209 V CA 1.912 64.194 62.300 -0.030 0.000 1.036 209 V CB -1.563 30.242 31.823 -0.031 0.000 0.654 209 V HN 0.589 nan 8.190 nan 0.000 0.451 210 G N -1.106 107.624 108.800 -0.117 0.000 2.440 210 G HA2 -0.272 3.697 3.960 0.015 0.000 0.218 210 G HA3 -0.272 3.697 3.960 0.015 0.000 0.218 210 G C 1.718 176.480 174.900 -0.230 0.000 1.154 210 G CA 1.364 46.340 45.100 -0.207 0.000 0.767 210 G HN 0.545 nan 8.290 nan 0.000 0.552 211 C N 0.176 119.352 119.300 -0.207 0.000 2.446 211 C HA 0.090 4.559 4.460 0.015 0.000 0.277 211 C C 2.824 177.826 174.990 0.019 0.000 1.275 211 C CA 0.377 59.316 59.018 -0.131 0.000 1.727 211 C CB -0.947 26.811 27.740 0.029 0.000 2.010 211 C HN 0.469 nan 8.230 nan 0.000 0.486 212 I N 0.405 121.035 120.570 0.101 0.000 2.202 212 I HA -0.262 3.917 4.170 0.015 0.000 0.242 212 I C 2.667 178.785 176.117 0.001 0.000 1.091 212 I CA 1.650 63.003 61.300 0.087 0.000 1.368 212 I CB -0.440 37.550 38.000 -0.016 0.000 1.058 212 I HN 0.353 nan 8.210 nan 0.000 0.410 213 M N 0.772 120.344 119.600 -0.047 0.000 2.080 213 M HA -0.253 4.236 4.480 0.015 0.000 0.260 213 M C 2.423 178.644 176.300 -0.132 0.000 1.068 213 M CA 2.335 57.592 55.300 -0.071 0.000 1.109 213 M CB -0.164 32.380 32.600 -0.094 0.000 1.342 213 M HN 0.266 nan 8.290 nan 0.000 0.405 214 A N -0.096 122.603 122.820 -0.202 0.000 1.908 214 A HA -0.265 4.064 4.320 0.015 0.000 0.218 214 A C 1.960 179.507 177.584 -0.062 0.000 1.181 214 A CA 2.178 54.085 52.037 -0.216 0.000 0.627 214 A CB -0.993 17.893 19.000 -0.189 0.000 0.818 214 A HN 0.745 nan 8.150 nan 0.000 0.445 215 E N -0.242 119.931 120.200 -0.045 0.000 2.106 215 E HA -0.122 4.237 4.350 0.015 0.000 0.192 215 E C 1.896 178.503 176.600 0.011 0.000 0.984 215 E CA 0.885 57.282 56.400 -0.005 0.000 0.806 215 E CB -0.181 29.555 29.700 0.059 0.000 0.750 215 E HN 0.652 nan 8.360 nan 0.000 0.458 216 L N 0.415 121.644 121.223 0.009 0.000 2.093 216 L HA -0.156 4.193 4.340 0.015 0.000 0.208 216 L C 2.447 179.336 176.870 0.031 0.000 1.085 216 L CA 0.692 55.546 54.840 0.024 0.000 0.755 216 L CB -0.293 41.785 42.059 0.031 0.000 0.904 216 L HN 0.250 nan 8.230 nan 0.000 0.435 217 L N -0.562 120.667 121.223 0.011 0.000 2.156 217 L HA -0.119 4.230 4.340 0.015 0.000 0.208 217 L C 2.494 179.393 176.870 0.049 0.000 1.095 217 L CA 1.677 56.531 54.840 0.023 0.000 0.770 217 L CB -0.464 41.573 42.059 -0.037 0.000 0.914 217 L HN 0.436 nan 8.230 nan 0.000 0.439 218 T N -5.591 108.991 114.554 0.047 0.000 2.971 218 T HA 0.258 4.617 4.350 0.015 0.000 0.252 218 T C 1.472 176.179 174.700 0.012 0.000 1.022 218 T CA 0.482 62.605 62.100 0.038 0.000 0.980 218 T CB 0.871 69.760 68.868 0.034 0.000 1.044 218 T HN 0.334 nan 8.240 nan 0.000 0.501 219 G N 1.968 110.775 108.800 0.012 0.000 2.162 219 G HA2 -0.209 3.760 3.960 0.015 0.000 0.260 219 G HA3 -0.209 3.760 3.960 0.015 0.000 0.260 219 G C 0.008 174.903 174.900 -0.008 0.000 0.976 219 G CA -0.104 45.001 45.100 0.008 0.000 0.655 219 G HN 0.648 nan 8.290 nan 0.000 0.533 220 R N 0.387 120.868 120.500 -0.032 0.000 2.670 220 R HA 0.544 4.893 4.340 0.015 0.000 0.289 220 R C 0.108 176.334 176.300 -0.124 0.000 0.965 220 R CA -0.451 55.604 56.100 -0.075 0.000 0.899 220 R CB 0.852 31.094 30.300 -0.097 0.000 1.173 220 R HN 0.150 nan 8.270 nan 0.000 0.456 221 T N 3.068 117.512 114.554 -0.184 0.000 2.934 221 T HA -0.037 4.322 4.350 0.015 0.000 0.306 221 T C 1.625 176.097 174.700 -0.379 0.000 1.042 221 T CA -0.119 61.800 62.100 -0.302 0.000 1.145 221 T CB 0.522 69.045 68.868 -0.576 0.000 0.982 221 T HN 0.367 nan 8.240 nan 0.000 0.544 222 L N 2.648 123.600 121.223 -0.451 0.000 2.023 222 L HA 0.260 4.609 4.340 0.015 0.000 0.205 222 L C 0.504 176.904 176.870 -0.783 0.000 1.073 222 L CA 1.635 56.067 54.840 -0.681 0.000 0.745 222 L CB -0.195 41.316 42.059 -0.914 0.000 0.900 222 L HN 0.709 nan 8.230 nan 0.000 0.435 223 F N 1.365 121.131 119.950 -0.307 0.000 2.531 223 F HA 0.368 4.904 4.527 0.015 0.000 0.333 223 F C -2.006 173.475 175.800 -0.532 0.000 1.292 223 F CA -1.623 56.214 58.000 -0.272 0.000 1.184 223 F CB 0.518 39.462 39.000 -0.094 0.000 1.426 223 F HN 0.037 nan 8.300 nan 0.000 0.559 224 P HA 0.103 nan 4.420 nan 0.000 0.225 224 P C 0.518 177.533 177.300 -0.474 0.000 1.813 224 P CA 0.284 62.573 63.100 -1.352 0.000 1.013 224 P CB 0.300 31.348 31.700 -1.086 0.000 1.961 225 G N 1.444 110.170 108.800 -0.124 0.000 2.491 225 G HA2 0.188 4.157 3.960 0.015 0.000 0.242 225 G HA3 0.188 4.157 3.960 0.015 0.000 0.242 225 G C 1.187 176.334 174.900 0.411 0.000 1.266 225 G CA -0.186 45.022 45.100 0.180 0.000 0.844 225 G HN 0.333 nan 8.290 nan 0.000 0.571 226 T N -1.930 112.836 114.554 0.354 0.000 3.113 226 T HA 0.193 4.552 4.350 0.015 0.000 0.256 226 T C 0.354 175.222 174.700 0.279 0.000 1.131 226 T CA 0.801 63.141 62.100 0.401 0.000 1.074 226 T CB -0.369 68.638 68.868 0.231 0.000 0.944 226 T HN 0.795 nan 8.240 nan 0.000 0.516 227 D N -1.947 118.588 120.400 0.225 0.000 2.764 227 D HA 0.216 4.865 4.640 0.015 0.000 0.293 227 D C -0.034 176.375 176.300 0.181 0.000 1.287 227 D CA -0.873 53.244 54.000 0.195 0.000 0.768 227 D CB 0.101 41.001 40.800 0.166 0.000 1.288 227 D HN -0.097 nan 8.370 nan 0.000 0.426 228 H N -0.331 118.757 119.070 0.030 0.000 2.353 228 H HA -0.067 4.498 4.556 0.015 0.000 0.298 228 H C 1.593 176.923 175.328 0.004 0.000 1.103 228 H CA 1.881 57.928 56.048 -0.002 0.000 1.293 228 H CB -0.092 29.644 29.762 -0.043 0.000 1.372 228 H HN 0.354 nan 8.280 nan 0.000 0.501 229 I N 0.170 120.828 120.570 0.147 0.000 2.286 229 I HA -0.169 4.010 4.170 0.015 0.000 0.245 229 I C 2.113 178.301 176.117 0.118 0.000 1.104 229 I CA 1.301 62.668 61.300 0.112 0.000 1.397 229 I CB -1.025 37.011 38.000 0.060 0.000 1.072 229 I HN 0.264 nan 8.210 nan 0.000 0.417 230 D N 0.581 121.048 120.400 0.111 0.000 2.149 230 D HA -0.273 4.376 4.640 0.015 0.000 0.198 230 D C 2.254 178.608 176.300 0.089 0.000 0.990 230 D CA 1.400 55.462 54.000 0.103 0.000 0.839 230 D CB 0.059 40.929 40.800 0.116 0.000 0.948 230 D HN 0.334 nan 8.370 nan 0.000 0.460 231 Q N -0.769 119.082 119.800 0.086 0.000 2.079 231 Q HA -0.132 4.217 4.340 0.015 0.000 0.200 231 Q C 2.185 178.167 176.000 -0.030 0.000 0.974 231 Q CA 0.959 56.790 55.803 0.047 0.000 0.840 231 Q CB -0.182 28.584 28.738 0.047 0.000 0.898 231 Q HN 0.385 nan 8.270 nan 0.000 0.430 232 L N 1.076 122.294 121.223 -0.008 0.000 2.046 232 L HA -0.182 4.167 4.340 0.015 0.000 0.208 232 L C 1.848 178.719 176.870 0.002 0.000 1.077 232 L CA 1.877 56.699 54.840 -0.029 0.000 0.747 232 L CB -0.260 41.846 42.059 0.079 0.000 0.896 232 L HN 0.060 nan 8.230 nan 0.000 0.432 233 K N -0.617 119.815 120.400 0.054 0.000 2.057 233 K HA -0.149 4.180 4.320 0.015 0.000 0.207 233 K C 2.080 178.704 176.600 0.040 0.000 1.049 233 K CA 1.728 58.049 56.287 0.057 0.000 0.931 233 K CB -0.360 32.184 32.500 0.075 0.000 0.714 233 K HN 0.364 nan 8.250 nan 0.000 0.440 234 L N 0.737 121.985 121.223 0.041 0.000 2.046 234 L HA -0.199 4.150 4.340 0.015 0.000 0.208 234 L C 2.367 179.277 176.870 0.066 0.000 1.077 234 L CA 1.180 56.081 54.840 0.101 0.000 0.747 234 L CB -0.442 41.726 42.059 0.183 0.000 0.896 234 L HN 0.183 nan 8.230 nan 0.000 0.432 235 I N -0.235 120.193 120.570 -0.238 0.000 2.142 235 I HA -0.315 3.864 4.170 0.015 0.000 0.240 235 I C 2.415 178.513 176.117 -0.032 0.000 1.078 235 I CA 1.384 62.391 61.300 -0.489 0.000 1.343 235 I CB -0.241 37.410 38.000 -0.582 0.000 1.046 235 I HN 0.202 nan 8.210 nan 0.000 0.405 236 L N 0.188 121.417 121.223 0.010 0.000 2.131 236 L HA -0.200 4.149 4.340 0.015 0.000 0.210 236 L C 2.712 179.637 176.870 0.091 0.000 1.092 236 L CA 1.127 56.012 54.840 0.075 0.000 0.759 236 L CB -0.667 41.430 42.059 0.063 0.000 0.903 236 L HN 0.265 nan 8.230 nan 0.000 0.435 237 R N 0.404 120.952 120.500 0.080 0.000 2.096 237 R HA -0.199 4.150 4.340 0.015 0.000 0.235 237 R C 2.267 178.625 176.300 0.097 0.000 1.127 237 R CA 1.334 57.478 56.100 0.074 0.000 0.968 237 R CB -0.081 30.253 30.300 0.057 0.000 0.861 237 R HN 0.223 nan 8.270 nan 0.000 0.440 238 L N 0.256 121.565 121.223 0.143 0.000 2.034 238 L HA -0.054 4.295 4.340 0.015 0.000 0.203 238 L C 2.062 179.101 176.870 0.282 0.000 1.074 238 L CA 1.593 56.523 54.840 0.149 0.000 0.748 238 L CB -0.200 41.978 42.059 0.199 0.000 0.905 238 L HN 0.136 nan 8.230 nan 0.000 0.439 239 V N -1.871 118.238 119.914 0.325 0.000 3.541 239 V HA 0.510 4.639 4.120 0.015 0.000 0.267 239 V C 0.930 177.166 176.094 0.237 0.000 1.213 239 V CA 0.191 62.711 62.300 0.366 0.000 1.149 239 V CB -1.343 30.733 31.823 0.422 0.000 0.822 239 V HN 0.713 nan 8.190 nan 0.000 0.462 240 G N 0.919 109.825 108.800 0.177 0.000 2.692 240 G HA2 -0.042 3.927 3.960 0.015 0.000 0.686 240 G HA3 -0.042 3.927 3.960 0.015 0.000 0.686 240 G C -0.280 174.679 174.900 0.098 0.000 1.243 240 G CA -0.347 44.824 45.100 0.119 0.000 0.782 240 G HN 1.296 nan 8.290 nan 0.000 0.625 241 T N 0.933 115.523 114.554 0.060 0.000 2.898 241 T HA 0.615 4.974 4.350 0.015 0.000 0.301 241 T C -1.432 173.284 174.700 0.026 0.000 1.049 241 T CA -0.414 61.707 62.100 0.035 0.000 1.095 241 T CB 1.404 70.273 68.868 0.002 0.000 0.976 241 T HN 0.733 nan 8.240 nan 0.000 0.539 242 P HA 0.258 nan 4.420 nan 0.000 0.269 242 P C 0.460 177.739 177.300 -0.034 0.000 1.209 242 P CA -0.221 62.866 63.100 -0.022 0.000 0.776 242 P CB 0.344 31.986 31.700 -0.097 0.000 0.876 243 G N 0.348 109.134 108.800 -0.023 0.000 2.557 243 G HA2 0.392 4.361 3.960 0.015 0.000 0.292 243 G HA3 0.392 4.361 3.960 0.015 0.000 0.292 243 G C 1.129 176.004 174.900 -0.042 0.000 1.237 243 G CA -0.096 44.989 45.100 -0.024 0.000 0.978 243 G HN 0.483 nan 8.290 nan 0.000 0.498 244 A N -0.898 121.900 122.820 -0.036 0.000 1.940 244 A HA -0.084 4.245 4.320 0.015 0.000 0.219 244 A C 2.024 179.583 177.584 -0.042 0.000 1.176 244 A CA 2.158 54.170 52.037 -0.042 0.000 0.631 244 A CB -0.547 18.434 19.000 -0.031 0.000 0.814 244 A HN 0.771 nan 8.150 nan 0.000 0.446 245 E N -0.715 119.468 120.200 -0.029 0.000 2.051 245 E HA -0.209 4.151 4.350 0.015 0.000 0.192 245 E C 1.931 178.512 176.600 -0.031 0.000 0.991 245 E CA 1.478 57.864 56.400 -0.022 0.000 0.799 245 E CB -0.181 29.515 29.700 -0.007 0.000 0.748 245 E HN 0.484 nan 8.360 nan 0.000 0.449 246 L N 0.945 122.145 121.223 -0.038 0.000 2.056 246 L HA -0.107 4.242 4.340 0.015 0.000 0.207 246 L C 2.156 178.955 176.870 -0.118 0.000 1.078 246 L CA 1.377 56.183 54.840 -0.056 0.000 0.749 246 L CB -0.524 41.508 42.059 -0.046 0.000 0.901 246 L HN 0.196 nan 8.230 nan 0.000 0.433 247 L N -0.358 120.782 121.223 -0.138 0.000 2.043 247 L HA -0.294 4.055 4.340 0.015 0.000 0.212 247 L C 2.576 179.362 176.870 -0.140 0.000 1.075 247 L CA 1.670 56.402 54.840 -0.181 0.000 0.752 247 L CB -0.590 41.382 42.059 -0.145 0.000 0.891 247 L HN 0.278 nan 8.230 nan 0.000 0.432 248 K N -0.099 120.247 120.400 -0.089 0.000 2.280 248 K HA -0.168 4.161 4.320 0.015 0.000 0.202 248 K C 1.903 178.471 176.600 -0.053 0.000 1.047 248 K CA 1.095 57.345 56.287 -0.062 0.000 0.942 248 K CB 0.025 32.502 32.500 -0.039 0.000 0.739 248 K HN 0.329 nan 8.250 nan 0.000 0.457 249 K N 0.344 120.710 120.400 -0.057 0.000 2.365 249 K HA 0.090 4.419 4.320 0.015 0.000 0.197 249 K C 0.385 176.964 176.600 -0.034 0.000 1.042 249 K CA 0.253 56.524 56.287 -0.028 0.000 0.987 249 K CB 0.292 32.789 32.500 -0.005 0.000 0.779 249 K HN 0.079 nan 8.250 nan 0.000 0.484 250 I N 2.797 123.301 120.570 -0.111 0.000 2.372 250 I HA -0.076 4.103 4.170 0.015 0.000 0.298 250 I C 1.358 177.435 176.117 -0.067 0.000 1.137 250 I CA -0.167 61.048 61.300 -0.142 0.000 1.314 250 I CB 0.750 38.501 38.000 -0.414 0.000 1.444 250 I HN 0.149 nan 8.210 nan 0.000 0.541 251 S N 2.402 118.105 115.700 0.006 0.000 2.447 251 S HA -0.117 4.362 4.470 0.015 0.000 0.233 251 S C 1.213 175.826 174.600 0.020 0.000 1.006 251 S CA 0.146 58.356 58.200 0.017 0.000 0.957 251 S CB -0.091 63.134 63.200 0.042 0.000 0.773 251 S HN 0.605 nan 8.310 nan 0.000 0.507 252 S N 1.648 117.372 115.700 0.040 0.000 2.414 252 S HA 0.147 4.626 4.470 0.015 0.000 0.290 252 S C 0.917 175.525 174.600 0.013 0.000 1.160 252 S CA -0.512 57.719 58.200 0.051 0.000 1.069 252 S CB 0.502 63.771 63.200 0.115 0.000 1.012 252 S HN 0.575 nan 8.310 nan 0.000 0.510 253 E N 3.914 124.119 120.200 0.009 0.000 2.153 253 E HA -0.125 4.234 4.350 0.015 0.000 0.194 253 E C 1.868 178.473 176.600 0.010 0.000 0.988 253 E CA 1.262 57.660 56.400 -0.005 0.000 0.811 253 E CB -0.247 29.452 29.700 -0.002 0.000 0.746 253 E HN 0.745 nan 8.360 nan 0.000 0.466 254 S N -0.184 115.535 115.700 0.032 0.000 2.348 254 S HA -0.179 4.300 4.470 0.015 0.000 0.221 254 S C 2.050 176.701 174.600 0.085 0.000 1.033 254 S CA 1.423 59.654 58.200 0.051 0.000 1.010 254 S CB -0.350 62.880 63.200 0.049 0.000 0.891 254 S HN 0.453 nan 8.310 nan 0.000 0.442 255 A N 1.702 124.583 122.820 0.101 0.000 1.877 255 A HA -0.110 4.219 4.320 0.015 0.000 0.216 255 A C 2.215 179.808 177.584 0.016 0.000 1.186 255 A CA 1.836 53.969 52.037 0.160 0.000 0.620 255 A CB -0.831 18.328 19.000 0.266 0.000 0.822 255 A HN 0.640 nan 8.150 nan 0.000 0.443 256 R N -0.102 120.336 120.500 -0.103 0.000 2.091 256 R HA -0.182 4.167 4.340 0.015 0.000 0.238 256 R C 2.263 178.502 176.300 -0.102 0.000 1.136 256 R CA 1.743 57.731 56.100 -0.186 0.000 0.959 256 R CB -0.402 29.804 30.300 -0.156 0.000 0.856 256 R HN 0.700 nan 8.270 nan 0.000 0.437 257 N N -0.279 118.404 118.700 -0.028 0.000 2.120 257 N HA -0.243 4.506 4.740 0.015 0.000 0.188 257 N C 1.753 177.279 175.510 0.026 0.000 1.024 257 N CA 1.489 54.538 53.050 -0.002 0.000 0.852 257 N CB -0.190 38.312 38.487 0.026 0.000 1.003 257 N HN 0.311 nan 8.380 nan 0.000 0.424 258 Y N 1.682 121.973 120.300 -0.014 0.000 2.163 258 Y HA -0.082 4.477 4.550 0.015 0.000 0.288 258 Y C 2.359 178.263 175.900 0.006 0.000 1.136 258 Y CA 1.030 59.136 58.100 0.011 0.000 1.147 258 Y CB -0.487 38.000 38.460 0.045 0.000 0.987 258 Y HN -0.015 nan 8.280 nan 0.000 0.509 259 I N 0.997 121.433 120.570 -0.223 0.000 2.151 259 I HA -0.375 3.804 4.170 0.015 0.000 0.243 259 I C 2.191 178.141 176.117 -0.278 0.000 1.080 259 I CA 1.769 62.900 61.300 -0.281 0.000 1.339 259 I CB -1.481 36.378 38.000 -0.234 0.000 1.039 259 I HN 0.448 nan 8.210 nan 0.000 0.409 260 Q N 0.153 119.831 119.800 -0.203 0.000 2.439 260 Q HA -0.144 4.205 4.340 0.015 0.000 0.211 260 Q C 2.074 177.986 176.000 -0.147 0.000 0.978 260 Q CA 1.574 57.287 55.803 -0.150 0.000 0.897 260 Q CB -0.173 28.501 28.738 -0.106 0.000 0.956 260 Q HN 0.633 nan 8.270 nan 0.000 0.483 261 S N -0.470 115.105 115.700 -0.209 0.000 2.527 261 S HA 0.074 4.553 4.470 0.015 0.000 0.222 261 S C 0.791 175.291 174.600 -0.166 0.000 0.985 261 S CA -0.213 57.890 58.200 -0.161 0.000 0.921 261 S CB -0.054 63.062 63.200 -0.139 0.000 0.772 261 S HN 0.146 nan 8.310 nan 0.000 0.529 262 L N 1.860 122.949 121.223 -0.222 0.000 2.417 262 L HA 0.485 4.834 4.340 0.015 0.000 0.268 262 L C 1.121 177.941 176.870 -0.084 0.000 1.158 262 L CA -0.038 54.710 54.840 -0.153 0.000 0.819 262 L CB 0.052 42.008 42.059 -0.173 0.000 1.112 262 L HN 0.237 nan 8.230 nan 0.000 0.458 263 T N 1.698 116.223 114.554 -0.049 0.000 2.930 263 T HA 0.169 4.528 4.350 0.015 0.000 0.306 263 T C 0.258 174.944 174.700 -0.024 0.000 1.045 263 T CA -0.225 61.857 62.100 -0.029 0.000 1.134 263 T CB 0.077 68.937 68.868 -0.014 0.000 0.961 263 T HN 0.557 nan 8.240 nan 0.000 0.545 264 Q N 1.382 121.170 119.800 -0.019 0.000 2.392 264 Q HA 0.515 4.864 4.340 0.015 0.000 0.262 264 Q C -0.442 175.560 176.000 0.003 0.000 1.003 264 Q CA 0.404 56.201 55.803 -0.010 0.000 0.888 264 Q CB 0.757 29.489 28.738 -0.010 0.000 1.260 264 Q HN 0.690 nan 8.270 nan 0.000 0.435 265 M N 3.169 122.778 119.600 0.015 0.000 2.386 265 M HA 0.435 4.924 4.480 0.015 0.000 0.293 265 M C -2.431 173.893 176.300 0.040 0.000 1.120 265 M CA -2.003 53.314 55.300 0.028 0.000 0.909 265 M CB 2.609 35.230 32.600 0.035 0.000 1.661 265 M HN 0.435 nan 8.290 nan 0.000 0.452 266 P HA 0.234 nan 4.420 nan 0.000 0.278 266 P C -1.450 175.898 177.300 0.081 0.000 1.258 266 P CA -0.606 62.526 63.100 0.053 0.000 0.811 266 P CB 0.965 32.691 31.700 0.043 0.000 1.063 267 K N 1.684 122.144 120.400 0.100 0.000 2.382 267 K HA 0.150 4.479 4.320 0.015 0.000 0.275 267 K C 0.374 177.073 176.600 0.165 0.000 1.009 267 K CA -0.097 56.285 56.287 0.158 0.000 0.970 267 K CB 0.090 32.678 32.500 0.146 0.000 0.934 267 K HN 0.375 nan 8.250 nan 0.000 0.479 268 M N 2.411 122.142 119.600 0.218 0.000 2.163 268 M HA 0.039 4.528 4.480 0.015 0.000 0.305 268 M C 0.585 177.049 176.300 0.274 0.000 1.166 268 M CA -0.430 54.976 55.300 0.177 0.000 1.132 268 M CB 0.391 33.047 32.600 0.093 0.000 1.413 268 M HN 0.606 nan 8.290 nan 0.000 0.478 269 N N 0.792 119.605 118.700 0.189 0.000 2.406 269 N HA 0.082 4.831 4.740 0.015 0.000 0.251 269 N C -0.058 175.634 175.510 0.304 0.000 1.069 269 N CA 0.071 53.246 53.050 0.208 0.000 0.947 269 N CB 0.381 38.932 38.487 0.107 0.000 1.111 269 N HN 0.428 nan 8.380 nan 0.000 0.497 270 F N 2.438 122.427 119.950 0.065 0.000 2.269 270 F HA -0.034 4.502 4.527 0.015 0.000 0.301 270 F C 2.257 178.142 175.800 0.141 0.000 1.082 270 F CA 0.768 58.852 58.000 0.139 0.000 1.360 270 F CB -0.822 38.310 39.000 0.220 0.000 1.041 270 F HN 0.674 nan 8.300 nan 0.000 0.512 271 A N -0.126 122.854 122.820 0.266 0.000 2.015 271 A HA -0.197 4.132 4.320 0.015 0.000 0.219 271 A C 1.908 179.543 177.584 0.086 0.000 1.163 271 A CA 1.818 53.950 52.037 0.159 0.000 0.646 271 A CB -0.922 18.140 19.000 0.104 0.000 0.806 271 A HN 0.487 nan 8.150 nan 0.000 0.448 272 N N -1.086 117.645 118.700 0.052 0.000 2.353 272 N HA 0.094 4.843 4.740 0.015 0.000 0.185 272 N C 1.110 176.556 175.510 -0.106 0.000 1.098 272 N CA 0.428 53.470 53.050 -0.014 0.000 0.872 272 N CB 0.436 38.919 38.487 -0.007 0.000 0.970 272 N HN 0.272 nan 8.380 nan 0.000 0.467 273 V N -0.225 119.570 119.914 -0.198 0.000 2.492 273 V HA 0.043 4.172 4.120 0.015 0.000 0.241 273 V C 0.229 175.925 176.094 -0.664 0.000 1.041 273 V CA 1.024 63.013 62.300 -0.519 0.000 1.057 273 V CB -0.115 31.180 31.823 -0.880 0.000 0.711 273 V HN 0.151 nan 8.190 nan 0.000 0.468 274 F N 0.903 120.794 119.950 -0.098 0.000 2.759 274 F HA 0.450 4.986 4.527 0.016 0.000 0.322 274 F C 0.447 176.220 175.800 -0.044 0.000 1.199 274 F CA -0.443 57.507 58.000 -0.083 0.000 1.272 274 F CB -0.607 38.344 39.000 -0.081 0.000 1.467 274 F HN -0.008 nan 8.300 nan 0.000 0.561 275 I N 1.490 122.069 120.570 0.016 0.000 2.821 275 I HA -0.002 4.177 4.170 0.015 0.000 0.294 275 I C 1.484 177.627 176.117 0.045 0.000 1.210 275 I CA 1.122 62.435 61.300 0.021 0.000 1.430 275 I CB -0.198 37.793 38.000 -0.015 0.000 1.356 275 I HN 0.739 nan 8.210 nan 0.000 0.563 276 G N 3.932 112.760 108.800 0.046 0.000 2.234 276 G HA2 -0.254 3.715 3.960 0.015 0.000 0.260 276 G HA3 -0.254 3.715 3.960 0.015 0.000 0.260 276 G C 0.483 175.415 174.900 0.053 0.000 0.987 276 G CA 0.010 45.136 45.100 0.043 0.000 0.625 276 G HN 1.052 nan 8.290 nan 0.000 0.532 277 A N 0.093 122.957 122.820 0.074 0.000 2.425 277 A HA 0.520 4.849 4.320 0.015 0.000 0.242 277 A C 0.776 178.383 177.584 0.038 0.000 1.077 277 A CA 0.518 52.589 52.037 0.057 0.000 0.781 277 A CB 0.179 19.215 19.000 0.061 0.000 1.020 277 A HN 0.918 nan 8.150 nan 0.000 0.494 278 N N 1.474 120.193 118.700 0.032 0.000 2.365 278 N HA 0.022 4.771 4.740 0.015 0.000 0.265 278 N C -1.818 173.694 175.510 0.004 0.000 1.288 278 N CA -1.321 51.756 53.050 0.045 0.000 0.869 278 N CB 0.698 39.258 38.487 0.123 0.000 1.071 278 N HN 0.186 nan 8.380 nan 0.000 0.480 279 P HA -0.128 nan 4.420 nan 0.000 0.217 279 P C 1.315 178.613 177.300 -0.004 0.000 1.148 279 P CA 1.127 64.236 63.100 0.015 0.000 0.828 279 P CB 0.259 31.975 31.700 0.026 0.000 0.783 280 L N -1.785 119.449 121.223 0.019 0.000 2.240 280 L HA -0.048 4.301 4.340 0.015 0.000 0.211 280 L C 2.383 179.117 176.870 -0.227 0.000 1.106 280 L CA 1.050 55.922 54.840 0.052 0.000 0.793 280 L CB -0.889 41.289 42.059 0.198 0.000 0.927 280 L HN -0.039 nan 8.230 nan 0.000 0.446 281 A N -0.217 122.316 122.820 -0.478 0.000 1.898 281 A HA -0.110 4.219 4.320 0.015 0.000 0.216 281 A C 2.318 179.579 177.584 -0.538 0.000 1.181 281 A CA 1.337 52.791 52.037 -0.971 0.000 0.620 281 A CB -0.645 17.890 19.000 -0.776 0.000 0.819 281 A HN 0.153 nan 8.150 nan 0.000 0.442 282 V N 0.570 120.317 119.914 -0.279 0.000 2.287 282 V HA -0.299 3.830 4.120 0.015 0.000 0.248 282 V C 2.342 178.370 176.094 -0.109 0.000 1.053 282 V CA 2.596 64.825 62.300 -0.117 0.000 1.027 282 V CB -0.856 30.987 31.823 0.033 0.000 0.646 282 V HN 0.743 nan 8.190 nan 0.000 0.447 283 D N -0.404 119.938 120.400 -0.097 0.000 2.097 283 D HA -0.200 4.449 4.640 0.015 0.000 0.195 283 D C 1.975 178.191 176.300 -0.139 0.000 0.989 283 D CA 1.319 55.288 54.000 -0.052 0.000 0.827 283 D CB -0.134 40.719 40.800 0.087 0.000 0.966 283 D HN 0.265 nan 8.370 nan 0.000 0.456 284 L N 0.198 121.212 121.223 -0.349 0.000 2.046 284 L HA -0.054 4.295 4.340 0.015 0.000 0.208 284 L C 2.108 178.797 176.870 -0.302 0.000 1.077 284 L CA 1.414 55.932 54.840 -0.537 0.000 0.747 284 L CB -0.527 41.035 42.059 -0.827 0.000 0.896 284 L HN 0.216 nan 8.230 nan 0.000 0.432 285 L N -0.668 120.385 121.223 -0.284 0.000 2.042 285 L HA -0.254 4.095 4.340 0.015 0.000 0.210 285 L C 2.502 179.342 176.870 -0.051 0.000 1.076 285 L CA 1.674 56.419 54.840 -0.158 0.000 0.749 285 L CB -0.631 41.312 42.059 -0.192 0.000 0.893 285 L HN 0.367 nan 8.230 nan 0.000 0.432 286 E N -0.055 120.017 120.200 -0.215 0.000 2.204 286 E HA -0.227 4.132 4.350 0.015 0.000 0.195 286 E C 1.995 178.463 176.600 -0.219 0.000 0.990 286 E CA 0.975 57.077 56.400 -0.497 0.000 0.821 286 E CB 0.013 29.369 29.700 -0.574 0.000 0.750 286 E HN 0.478 nan 8.360 nan 0.000 0.477 287 K N -0.308 120.014 120.400 -0.130 0.000 2.314 287 K HA 0.104 4.433 4.320 0.015 0.000 0.198 287 K C 1.893 178.490 176.600 -0.004 0.000 1.045 287 K CA 0.479 56.737 56.287 -0.049 0.000 0.988 287 K CB 0.228 32.715 32.500 -0.020 0.000 0.783 287 K HN 0.109 nan 8.250 nan 0.000 0.484 288 M N 0.201 119.785 119.600 -0.027 0.000 2.447 288 M HA 0.056 4.545 4.480 0.015 0.000 0.266 288 M C 0.722 177.041 176.300 0.033 0.000 1.120 288 M CA 0.815 56.119 55.300 0.007 0.000 1.166 288 M CB 0.329 32.899 32.600 -0.049 0.000 1.349 288 M HN -0.040 nan 8.290 nan 0.000 0.463 289 L N 1.692 122.909 121.223 -0.008 0.000 2.796 289 L HA 0.239 4.588 4.340 0.015 0.000 0.235 289 L C -0.748 176.278 176.870 0.261 0.000 1.344 289 L CA -0.589 54.227 54.840 -0.039 0.000 1.245 289 L CB -0.332 41.703 42.059 -0.040 0.000 1.556 289 L HN -0.060 nan 8.230 nan 0.000 0.423 290 V N 1.004 121.113 119.914 0.325 0.000 2.394 290 V HA 0.079 4.208 4.120 0.015 0.000 0.282 290 V C 1.038 177.377 176.094 0.408 0.000 1.031 290 V CA -0.473 62.002 62.300 0.290 0.000 0.881 290 V CB 2.291 34.215 31.823 0.169 0.000 0.982 290 V HN 0.396 nan 8.190 nan 0.000 0.451 291 L N 3.158 124.584 121.223 0.340 0.000 2.012 291 L HA -0.031 4.318 4.340 0.015 0.000 0.210 291 L C 1.298 178.285 176.870 0.194 0.000 1.073 291 L CA 1.770 56.769 54.840 0.266 0.000 0.748 291 L CB -0.338 41.852 42.059 0.218 0.000 0.891 291 L HN 0.780 nan 8.230 nan 0.000 0.431 292 D N -1.162 119.333 120.400 0.160 0.000 2.346 292 D HA -0.001 4.648 4.640 0.015 0.000 0.260 292 D C 1.441 177.817 176.300 0.126 0.000 1.252 292 D CA 0.745 54.818 54.000 0.123 0.000 0.895 292 D CB 1.143 41.994 40.800 0.084 0.000 1.097 292 D HN 0.385 nan 8.370 nan 0.000 0.489 293 S N 2.856 118.629 115.700 0.120 0.000 2.419 293 S HA -0.211 4.268 4.470 0.015 0.000 0.235 293 S C 1.262 175.914 174.600 0.087 0.000 1.019 293 S CA 0.786 59.052 58.200 0.111 0.000 0.982 293 S CB 0.025 63.278 63.200 0.089 0.000 0.789 293 S HN 0.428 nan 8.310 nan 0.000 0.490 294 D N 1.884 122.328 120.400 0.073 0.000 2.218 294 D HA -0.004 4.645 4.640 0.015 0.000 0.204 294 D C 1.685 178.021 176.300 0.060 0.000 0.976 294 D CA 1.083 55.117 54.000 0.056 0.000 0.853 294 D CB -0.139 40.690 40.800 0.047 0.000 0.939 294 D HN 0.584 nan 8.370 nan 0.000 0.481 295 K N -0.158 120.285 120.400 0.071 0.000 2.374 295 K HA 0.156 4.485 4.320 0.015 0.000 0.196 295 K C 0.524 177.172 176.600 0.080 0.000 1.023 295 K CA -0.198 56.131 56.287 0.069 0.000 1.103 295 K CB 0.800 33.338 32.500 0.064 0.000 0.848 295 K HN -0.015 nan 8.250 nan 0.000 0.528 296 R N 1.256 121.816 120.500 0.101 0.000 2.594 296 R HA 0.160 4.509 4.340 0.015 0.000 0.272 296 R C 0.298 176.652 176.300 0.089 0.000 1.074 296 R CA -0.258 55.909 56.100 0.112 0.000 1.105 296 R CB 0.593 30.984 30.300 0.152 0.000 1.008 296 R HN 0.091 nan 8.270 nan 0.000 0.472 297 I N 1.615 122.234 120.570 0.083 0.000 2.754 297 I HA -0.054 4.125 4.170 0.015 0.000 0.285 297 I C 0.681 176.852 176.117 0.089 0.000 1.166 297 I CA 0.375 61.723 61.300 0.081 0.000 1.417 297 I CB 0.835 38.880 38.000 0.076 0.000 1.382 297 I HN 0.726 nan 8.210 nan 0.000 0.588 298 T N 3.694 118.301 114.554 0.089 0.000 2.847 298 T HA 0.473 4.832 4.350 0.015 0.000 0.279 298 T C 1.042 175.803 174.700 0.102 0.000 0.984 298 T CA -0.195 61.965 62.100 0.100 0.000 0.988 298 T CB 1.554 70.477 68.868 0.091 0.000 1.040 298 T HN 0.708 nan 8.240 nan 0.000 0.528 299 A N 0.948 123.842 122.820 0.123 0.000 1.877 299 A HA 0.173 4.502 4.320 0.015 0.000 0.216 299 A C 2.655 180.260 177.584 0.036 0.000 1.186 299 A CA 1.882 53.954 52.037 0.058 0.000 0.620 299 A CB -1.608 17.409 19.000 0.028 0.000 0.822 299 A HN 1.251 nan 8.150 nan 0.000 0.443 300 A N -0.723 122.136 122.820 0.066 0.000 1.908 300 A HA -0.244 4.085 4.320 0.015 0.000 0.218 300 A C 2.128 179.753 177.584 0.068 0.000 1.181 300 A CA 1.854 53.933 52.037 0.070 0.000 0.627 300 A CB -0.598 18.453 19.000 0.086 0.000 0.818 300 A HN 0.662 nan 8.150 nan 0.000 0.445 301 Q N -0.783 119.064 119.800 0.078 0.000 2.119 301 Q HA 0.018 4.367 4.340 0.015 0.000 0.201 301 Q C 2.387 178.453 176.000 0.111 0.000 0.972 301 Q CA 1.247 57.102 55.803 0.087 0.000 0.847 301 Q CB -0.366 28.427 28.738 0.091 0.000 0.903 301 Q HN 0.678 nan 8.270 nan 0.000 0.433 302 A N 0.828 123.719 122.820 0.118 0.000 1.933 302 A HA -0.148 4.181 4.320 0.015 0.000 0.218 302 A C 2.039 179.777 177.584 0.257 0.000 1.175 302 A CA 0.997 53.153 52.037 0.198 0.000 0.628 302 A CB -0.658 18.436 19.000 0.157 0.000 0.814 302 A HN 0.301 nan 8.150 nan 0.000 0.444 303 L N -0.887 120.366 121.223 0.050 0.000 2.127 303 L HA -0.207 4.142 4.340 0.015 0.000 0.211 303 L C 2.727 179.462 176.870 -0.226 0.000 1.089 303 L CA 1.080 55.891 54.840 -0.049 0.000 0.757 303 L CB -0.351 41.677 42.059 -0.051 0.000 0.899 303 L HN 0.438 nan 8.230 nan 0.000 0.434 304 A N -2.275 120.396 122.820 -0.249 0.000 2.251 304 A HA -0.058 4.271 4.320 0.015 0.000 0.209 304 A C 0.909 178.515 177.584 0.036 0.000 1.187 304 A CA -0.088 51.751 52.037 -0.330 0.000 0.823 304 A CB -0.682 18.262 19.000 -0.093 0.000 0.846 304 A HN 0.326 nan 8.150 nan 0.000 0.486 305 H N -0.006 119.128 119.070 0.106 0.000 2.732 305 H HA 0.338 4.903 4.556 0.015 0.000 0.351 305 H C 1.399 176.799 175.328 0.120 0.000 1.090 305 H CA 0.416 56.540 56.048 0.126 0.000 1.431 305 H CB 1.257 31.112 29.762 0.156 0.000 1.447 305 H HN 0.147 nan 8.280 nan 0.000 0.582 306 A N 5.034 127.754 122.820 -0.166 0.000 2.084 306 A HA -0.268 4.061 4.320 0.015 0.000 0.221 306 A C 1.925 179.582 177.584 0.120 0.000 1.161 306 A CA 1.412 53.430 52.037 -0.031 0.000 0.653 306 A CB -0.928 17.985 19.000 -0.145 0.000 0.802 306 A HN 0.847 nan 8.150 nan 0.000 0.457 307 Y N -0.571 119.808 120.300 0.132 0.000 2.274 307 Y HA -0.130 4.429 4.550 0.015 0.000 0.290 307 Y C 0.961 176.683 175.900 -0.297 0.000 1.145 307 Y CA 1.141 59.134 58.100 -0.177 0.000 1.203 307 Y CB -0.338 37.825 38.460 -0.495 0.000 0.984 307 Y HN 0.323 nan 8.280 nan 0.000 0.533 308 F N -0.876 119.194 119.950 0.201 0.000 2.730 308 F HA 0.364 4.901 4.527 0.016 0.000 0.295 308 F C 1.908 177.774 175.800 0.109 0.000 1.143 308 F CA 0.098 58.180 58.000 0.138 0.000 1.367 308 F CB -0.430 38.746 39.000 0.293 0.000 0.970 308 F HN 0.057 nan 8.300 nan 0.000 0.514 309 A N 0.892 123.799 122.820 0.145 0.000 1.917 309 A HA -0.285 4.044 4.320 0.015 0.000 0.219 309 A C 2.295 179.875 177.584 -0.007 0.000 1.182 309 A CA 2.122 54.213 52.037 0.090 0.000 0.633 309 A CB -0.673 18.342 19.000 0.025 0.000 0.819 309 A HN 0.613 nan 8.150 nan 0.000 0.448 310 Q N -2.670 117.045 119.800 -0.141 0.000 2.515 310 Q HA -0.042 4.307 4.340 0.015 0.000 0.212 310 Q C 1.001 176.643 176.000 -0.596 0.000 0.970 310 Q CA 1.370 56.947 55.803 -0.376 0.000 0.941 310 Q CB -0.300 28.126 28.738 -0.521 0.000 0.998 310 Q HN 0.789 nan 8.270 nan 0.000 0.518 311 Y N -0.960 119.254 120.300 -0.143 0.000 2.512 311 Y HA 0.198 4.757 4.550 0.014 0.000 0.268 311 Y C 0.745 176.419 175.900 -0.376 0.000 1.102 311 Y CA -0.666 57.192 58.100 -0.405 0.000 1.261 311 Y CB 0.339 38.287 38.460 -0.852 0.000 1.250 311 Y HN 0.236 nan 8.280 nan 0.000 0.506 312 H N 1.850 120.908 119.070 -0.020 0.000 2.928 312 H HA 0.074 4.639 4.556 0.016 0.000 0.338 312 H C -0.944 174.455 175.328 0.119 0.000 1.047 312 H CA 0.741 56.889 56.048 0.168 0.000 1.435 312 H CB 0.661 30.568 29.762 0.243 0.000 1.428 312 H HN 0.160 nan 8.280 nan 0.000 0.590 313 D N 6.613 126.889 120.400 -0.206 0.000 2.318 313 D HA 0.157 4.806 4.640 0.015 0.000 0.233 313 D C -2.193 173.981 176.300 -0.211 0.000 1.348 313 D CA -1.850 52.000 54.000 -0.250 0.000 0.983 313 D CB 1.574 42.352 40.800 -0.037 0.000 1.416 313 D HN 0.268 nan 8.370 nan 0.000 0.558 314 P HA -0.080 nan 4.420 nan 0.000 0.218 314 P C 0.503 177.816 177.300 0.022 0.000 1.146 314 P CA 0.953 64.016 63.100 -0.062 0.000 0.813 314 P CB 0.394 32.070 31.700 -0.040 0.000 0.778 315 D N -1.726 118.672 120.400 -0.004 0.000 2.340 315 D HA -0.035 4.614 4.640 0.015 0.000 0.220 315 D C 0.489 176.815 176.300 0.044 0.000 1.039 315 D CA 0.773 54.788 54.000 0.025 0.000 0.866 315 D CB -0.137 40.669 40.800 0.011 0.000 0.913 315 D HN 0.180 nan 8.370 nan 0.000 0.523 316 D N 0.445 120.880 120.400 0.059 0.000 2.696 316 D HA 0.067 4.716 4.640 0.015 0.000 0.269 316 D C -0.648 175.726 176.300 0.123 0.000 1.319 316 D CA -0.094 53.953 54.000 0.079 0.000 0.826 316 D CB 0.098 40.946 40.800 0.080 0.000 1.086 316 D HN -0.086 nan 8.370 nan 0.000 0.481 317 E N 1.591 121.874 120.200 0.137 0.000 3.386 317 E HA 0.213 4.572 4.350 0.015 0.000 0.236 317 E C -2.407 174.303 176.600 0.184 0.000 1.227 317 E CA -1.576 54.928 56.400 0.173 0.000 0.970 317 E CB 1.418 31.232 29.700 0.190 0.000 1.343 317 E HN 0.250 nan 8.360 nan 0.000 0.397 318 P HA 0.005 nan 4.420 nan 0.000 0.270 318 P C 0.065 177.570 177.300 0.342 0.000 1.223 318 P CA -0.199 63.046 63.100 0.242 0.000 0.785 318 P CB 1.065 32.892 31.700 0.210 0.000 0.923 319 V N -1.575 118.496 119.914 0.262 0.000 2.975 319 V HA 0.862 4.991 4.120 0.015 0.000 0.318 319 V C 0.080 176.264 176.094 0.151 0.000 1.077 319 V CA -1.239 61.165 62.300 0.173 0.000 1.000 319 V CB 0.903 32.780 31.823 0.090 0.000 1.066 319 V HN 0.753 nan 8.190 nan 0.000 0.452 320 A N 0.796 123.501 122.820 -0.193 0.000 2.264 320 A HA 0.627 4.956 4.320 0.015 0.000 0.304 320 A C -0.160 177.417 177.584 -0.011 0.000 1.100 320 A CA -0.590 51.268 52.037 -0.299 0.000 0.839 320 A CB 0.225 18.685 19.000 -0.900 0.000 1.121 320 A HN 0.943 nan 8.150 nan 0.000 0.496 321 D N 0.727 121.170 120.400 0.072 0.000 2.357 321 D HA 0.370 5.019 4.640 0.015 0.000 0.242 321 D C -2.323 174.130 176.300 0.255 0.000 1.153 321 D CA -0.810 53.269 54.000 0.131 0.000 0.918 321 D CB 0.047 40.904 40.800 0.094 0.000 1.181 321 D HN 0.184 nan 8.370 nan 0.000 0.435 322 P HA -0.011 nan 4.420 nan 0.000 0.266 322 P C -0.869 176.577 177.300 0.243 0.000 1.195 322 P CA 0.242 63.444 63.100 0.168 0.000 0.768 322 P CB 0.174 31.940 31.700 0.109 0.000 0.838 323 Y N 2.713 122.957 120.300 -0.093 0.000 2.338 323 Y HA 0.265 4.823 4.550 0.013 0.000 0.328 323 Y C -0.374 175.462 175.900 -0.108 0.000 0.965 323 Y CA -1.224 56.693 58.100 -0.306 0.000 1.208 323 Y CB 0.684 38.764 38.460 -0.634 0.000 1.132 323 Y HN 0.254 nan 8.280 nan 0.000 0.469 324 D N 5.587 125.740 120.400 -0.411 0.000 2.352 324 D HA 0.047 4.696 4.640 0.015 0.000 0.245 324 D C -0.077 175.947 176.300 -0.461 0.000 1.224 324 D CA 0.078 53.897 54.000 -0.302 0.000 0.879 324 D CB 0.806 41.542 40.800 -0.106 0.000 1.057 324 D HN 0.844 nan 8.370 nan 0.000 0.491 325 Q N 1.477 121.050 119.800 -0.380 0.000 2.186 325 Q HA 0.108 4.457 4.340 0.015 0.000 0.241 325 Q C 1.000 176.805 176.000 -0.324 0.000 0.849 325 Q CA -0.415 55.168 55.803 -0.366 0.000 1.053 325 Q CB 0.230 28.765 28.738 -0.339 0.000 1.146 325 Q HN 0.288 nan 8.270 nan 0.000 0.475 326 S N 0.741 116.371 115.700 -0.117 0.000 2.440 326 S HA -0.227 4.252 4.470 0.015 0.000 0.238 326 S C 1.631 176.217 174.600 -0.023 0.000 1.010 326 S CA 0.955 59.117 58.200 -0.064 0.000 0.972 326 S CB -0.884 62.317 63.200 0.002 0.000 0.774 326 S HN 0.673 nan 8.310 nan 0.000 0.501 327 F N 2.095 122.110 119.950 0.108 0.000 2.333 327 F HA 0.155 4.690 4.527 0.014 0.000 0.300 327 F C 2.040 178.006 175.800 0.276 0.000 1.083 327 F CA 0.913 59.071 58.000 0.263 0.000 1.395 327 F CB -0.675 38.620 39.000 0.492 0.000 1.056 327 F HN 0.049 nan 8.300 nan 0.000 0.529 328 E N 1.136 120.795 120.200 -0.901 0.000 2.160 328 E HA -0.170 4.189 4.350 0.015 0.000 0.195 328 E C 2.093 178.603 176.600 -0.150 0.000 0.991 328 E CA 1.540 57.590 56.400 -0.582 0.000 0.810 328 E CB -0.496 28.852 29.700 -0.588 0.000 0.742 328 E HN 0.635 nan 8.360 nan 0.000 0.466 329 S N -0.145 115.500 115.700 -0.092 0.000 2.597 329 S HA 0.189 4.668 4.470 0.015 0.000 0.224 329 S C 0.741 175.375 174.600 0.056 0.000 0.955 329 S CA -0.369 57.820 58.200 -0.018 0.000 0.933 329 S CB 0.279 63.453 63.200 -0.043 0.000 0.788 329 S HN -0.039 nan 8.310 nan 0.000 0.488 330 R N 1.503 122.094 120.500 0.152 0.000 2.407 330 R HA 0.380 4.729 4.340 0.015 0.000 0.303 330 R C -1.427 175.029 176.300 0.260 0.000 0.981 330 R CA -0.410 55.793 56.100 0.172 0.000 0.905 330 R CB 0.607 31.015 30.300 0.179 0.000 1.099 330 R HN 0.189 nan 8.270 nan 0.000 0.459 331 D N 5.090 125.566 120.400 0.127 0.000 2.427 331 D HA 0.277 4.926 4.640 0.015 0.000 0.226 331 D C -0.369 175.933 176.300 0.003 0.000 1.076 331 D CA -0.106 53.987 54.000 0.154 0.000 0.849 331 D CB 1.240 42.096 40.800 0.092 0.000 1.052 331 D HN 0.273 nan 8.370 nan 0.000 0.515 332 L N 1.038 122.227 121.223 -0.056 0.000 2.279 332 L HA 0.527 4.876 4.340 0.015 0.000 0.262 332 L C 0.312 177.060 176.870 -0.203 0.000 1.019 332 L CA -1.133 53.446 54.840 -0.435 0.000 0.823 332 L CB 1.573 42.864 42.059 -1.280 0.000 1.358 332 L HN 0.036 nan 8.230 nan 0.000 0.432 333 L N 0.754 121.850 121.223 -0.212 0.000 2.456 333 L HA 0.256 4.605 4.340 0.015 0.000 0.257 333 L C 1.353 178.239 176.870 0.027 0.000 1.162 333 L CA -0.307 54.504 54.840 -0.048 0.000 0.808 333 L CB 0.806 42.823 42.059 -0.071 0.000 1.136 333 L HN 0.571 nan 8.230 nan 0.000 0.466 334 I N 0.349 120.986 120.570 0.111 0.000 2.151 334 I HA -0.292 3.887 4.170 0.015 0.000 0.243 334 I C 1.620 177.771 176.117 0.056 0.000 1.080 334 I CA 1.400 62.800 61.300 0.166 0.000 1.339 334 I CB -0.202 37.866 38.000 0.113 0.000 1.039 334 I HN 0.737 nan 8.210 nan 0.000 0.409 335 D N 0.525 120.904 120.400 -0.034 0.000 2.264 335 D HA -0.143 4.506 4.640 0.015 0.000 0.208 335 D C 2.072 178.301 176.300 -0.118 0.000 0.966 335 D CA 0.952 54.895 54.000 -0.095 0.000 0.864 335 D CB -0.095 40.651 40.800 -0.090 0.000 0.933 335 D HN 0.466 nan 8.370 nan 0.000 0.499 336 E N -0.815 119.291 120.200 -0.158 0.000 2.076 336 E HA -0.090 4.269 4.350 0.015 0.000 0.190 336 E C 1.968 178.408 176.600 -0.267 0.000 0.979 336 E CA 0.401 56.645 56.400 -0.260 0.000 0.807 336 E CB -0.109 29.356 29.700 -0.392 0.000 0.761 336 E HN 0.400 nan 8.360 nan 0.000 0.454 337 W N 1.778 123.005 121.300 -0.121 0.000 2.388 337 W HA -0.096 4.572 4.660 0.014 0.000 0.294 337 W C 2.479 178.946 176.519 -0.087 0.000 1.212 337 W CA 0.573 57.836 57.345 -0.137 0.000 1.271 337 W CB 0.148 29.603 29.460 -0.009 0.000 1.126 337 W HN -0.015 nan 8.180 nan 0.000 0.535 338 K N 0.096 120.528 120.400 0.053 0.000 2.057 338 K HA -0.193 4.136 4.320 0.015 0.000 0.206 338 K C 2.302 178.903 176.600 0.002 0.000 1.050 338 K CA 1.679 57.801 56.287 -0.275 0.000 0.935 338 K CB -0.430 31.693 32.500 -0.629 0.000 0.715 338 K HN -0.035 nan 8.250 nan 0.000 0.439 339 S N 0.413 116.099 115.700 -0.023 0.000 2.387 339 S HA -0.030 4.449 4.470 0.015 0.000 0.226 339 S C 1.894 176.538 174.600 0.074 0.000 1.026 339 S CA 0.718 58.932 58.200 0.023 0.000 0.972 339 S CB -0.169 63.002 63.200 -0.047 0.000 0.814 339 S HN 0.341 nan 8.310 nan 0.000 0.477 340 L N 0.776 121.999 121.223 0.000 0.000 2.056 340 L HA -0.081 4.268 4.340 0.015 0.000 0.207 340 L C 2.759 179.765 176.870 0.226 0.000 1.078 340 L CA 1.551 56.381 54.840 -0.017 0.000 0.749 340 L CB -0.943 40.873 42.059 -0.405 0.000 0.901 340 L HN 0.331 nan 8.230 nan 0.000 0.433 341 T N -1.436 113.329 114.554 0.351 0.000 2.746 341 T HA -0.250 4.109 4.350 0.015 0.000 0.267 341 T C 1.695 176.590 174.700 0.325 0.000 1.039 341 T CA 1.352 63.761 62.100 0.516 0.000 1.142 341 T CB -0.385 68.909 68.868 0.710 0.000 0.866 341 T HN 0.260 nan 8.240 nan 0.000 0.444 342 Y N 2.404 122.742 120.300 0.064 0.000 2.128 342 Y HA -0.202 4.357 4.550 0.016 0.000 0.284 342 Y C 2.086 177.899 175.900 -0.145 0.000 1.154 342 Y CA 1.462 59.359 58.100 -0.338 0.000 1.149 342 Y CB -0.511 37.683 38.460 -0.443 0.000 0.976 342 Y HN 0.148 nan 8.280 nan 0.000 0.505 343 D N -0.063 120.339 120.400 0.004 0.000 2.123 343 D HA -0.173 4.476 4.640 0.015 0.000 0.196 343 D C 2.044 178.326 176.300 -0.029 0.000 0.992 343 D CA 1.578 55.557 54.000 -0.036 0.000 0.833 343 D CB -0.200 40.631 40.800 0.051 0.000 0.954 343 D HN 0.444 nan 8.370 nan 0.000 0.455 344 E N 0.339 120.580 120.200 0.068 0.000 2.106 344 E HA -0.082 4.277 4.350 0.015 0.000 0.192 344 E C 2.421 179.057 176.600 0.059 0.000 0.984 344 E CA 0.243 56.699 56.400 0.092 0.000 0.806 344 E CB -0.157 29.624 29.700 0.136 0.000 0.750 344 E HN 0.183 nan 8.360 nan 0.000 0.458 345 V N 1.794 121.695 119.914 -0.022 0.000 2.270 345 V HA -0.214 3.915 4.120 0.015 0.000 0.245 345 V C 2.349 178.402 176.094 -0.069 0.000 1.043 345 V CA 1.141 63.413 62.300 -0.046 0.000 1.014 345 V CB -0.337 31.408 31.823 -0.130 0.000 0.645 345 V HN 0.207 nan 8.190 nan 0.000 0.447 346 I N 1.341 121.751 120.570 -0.267 0.000 2.454 346 I HA -0.137 4.042 4.170 0.015 0.000 0.254 346 I C 2.360 178.435 176.117 -0.071 0.000 1.156 346 I CA 2.090 63.246 61.300 -0.240 0.000 1.433 346 I CB -1.208 36.524 38.000 -0.446 0.000 1.082 346 I HN 0.545 nan 8.210 nan 0.000 0.432 347 S N -0.370 115.315 115.700 -0.025 0.000 2.575 347 S HA 0.029 4.508 4.470 0.015 0.000 0.215 347 S C 0.659 175.283 174.600 0.040 0.000 0.966 347 S CA -0.513 57.691 58.200 0.006 0.000 0.911 347 S CB -0.774 62.431 63.200 0.009 0.000 0.780 347 S HN 0.205 nan 8.310 nan 0.000 0.514 348 F N 2.957 122.892 119.950 -0.025 0.000 2.607 348 F HA 0.399 4.936 4.527 0.016 0.000 0.374 348 F C -0.371 175.432 175.800 0.004 0.000 1.104 348 F CA -0.248 57.750 58.000 -0.002 0.000 1.296 348 F CB 0.616 39.622 39.000 0.011 0.000 1.085 348 F HN -0.055 nan 8.300 nan 0.000 0.584 349 V N 8.339 127.625 119.914 -1.047 0.000 2.444 349 V HA 0.335 4.464 4.120 0.015 0.000 0.294 349 V C -1.984 173.415 176.094 -1.159 0.000 1.022 349 V CA -1.704 60.143 62.300 -0.755 0.000 0.850 349 V CB 1.503 33.099 31.823 -0.379 0.000 0.992 349 V HN 0.697 nan 8.190 nan 0.000 0.426 350 P HA 0.227 nan 4.420 nan 0.000 0.269 350 P C -2.542 174.661 177.300 -0.161 0.000 1.209 350 P CA -0.936 62.020 63.100 -0.241 0.000 0.776 350 P CB 0.102 31.846 31.700 0.074 0.000 0.876 351 P HA 0.299 nan 4.420 nan 0.000 0.274 351 P C -2.390 174.904 177.300 -0.010 0.000 1.231 351 P CA -1.244 61.842 63.100 -0.023 0.000 0.790 351 P CB -0.759 30.960 31.700 0.032 0.000 0.951 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 352 P CB 0.000 31.694 31.700 -0.011 0.000 0.726