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 1gih_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXXPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAX DATA SEQUENCE XXXXXXXXXX XXXVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.240 176.300 -0.100 0.000 1.140 1 M CA 0.000 55.115 55.300 -0.308 0.000 0.988 1 M CB 0.000 32.337 32.600 -0.438 0.000 1.302 2 E N 1.045 121.186 120.200 -0.098 0.000 2.379 2 E HA 0.154 4.506 4.350 0.002 0.000 0.209 2 E C -0.240 176.285 176.600 -0.124 0.000 1.284 2 E CA 0.267 56.616 56.400 -0.085 0.000 1.333 2 E CB -0.460 29.199 29.700 -0.069 0.000 1.307 2 E HN 0.533 nan 8.360 nan 0.000 0.441 3 N N -0.045 118.556 118.700 -0.166 0.000 1.941 3 N HA 0.114 4.855 4.740 0.002 0.000 0.229 3 N C -1.040 174.098 175.510 -0.620 0.000 1.397 3 N CA -0.022 52.795 53.050 -0.388 0.000 0.824 3 N CB 0.603 38.788 38.487 -0.503 0.000 1.083 3 N HN 0.040 nan 8.380 nan 0.000 0.488 4 F N 1.781 121.659 119.950 -0.120 0.000 2.507 4 F HA 0.429 4.956 4.527 0.001 0.000 0.325 4 F C 0.238 175.978 175.800 -0.100 0.000 1.116 4 F CA -0.729 57.208 58.000 -0.104 0.000 0.930 4 F CB 1.684 40.615 39.000 -0.114 0.000 1.146 4 F HN -0.383 nan 8.300 nan 0.000 0.447 5 Q N 3.467 123.312 119.800 0.076 0.000 2.322 5 Q HA 0.256 4.597 4.340 0.002 0.000 0.256 5 Q C -0.683 175.342 176.000 0.042 0.000 0.960 5 Q CA -0.526 55.292 55.803 0.025 0.000 0.934 5 Q CB 1.185 29.923 28.738 0.001 0.000 1.200 5 Q HN 0.466 nan 8.270 nan 0.000 0.435 6 K N 2.358 122.759 120.400 0.002 0.000 2.315 6 K HA 0.004 4.326 4.320 0.002 0.000 0.291 6 K C 1.005 177.638 176.600 0.055 0.000 1.074 6 K CA -0.171 56.114 56.287 -0.003 0.000 0.936 6 K CB 0.914 33.313 32.500 -0.169 0.000 1.049 6 K HN 0.480 nan 8.250 nan 0.000 0.471 7 V N 2.860 122.814 119.914 0.067 0.000 2.323 7 V HA -0.133 3.988 4.120 0.002 0.000 0.244 7 V C 0.383 176.535 176.094 0.097 0.000 1.041 7 V CA 1.627 63.959 62.300 0.054 0.000 1.025 7 V CB -0.289 31.534 31.823 0.000 0.000 0.656 7 V HN 0.936 nan 8.190 nan 0.000 0.451 8 E N -0.682 119.611 120.200 0.156 0.000 2.388 8 E HA 0.330 4.681 4.350 0.002 0.000 0.281 8 E C -1.227 175.455 176.600 0.137 0.000 1.046 8 E CA -0.904 55.588 56.400 0.154 0.000 0.825 8 E CB 0.990 30.737 29.700 0.078 0.000 1.243 8 E HN 0.189 nan 8.360 nan 0.000 0.438 9 K N 2.318 122.706 120.400 -0.020 0.000 2.297 9 K HA 0.275 4.596 4.320 0.002 0.000 0.286 9 K C 0.669 177.164 176.600 -0.175 0.000 1.053 9 K CA -0.203 55.865 56.287 -0.365 0.000 0.940 9 K CB 0.506 32.757 32.500 -0.415 0.000 1.019 9 K HN 0.656 nan 8.250 nan 0.000 0.475 10 I N 0.059 120.530 120.570 -0.166 0.000 4.187 10 I HA 0.384 4.555 4.170 0.002 0.000 0.326 10 I C 0.622 176.686 176.117 -0.089 0.000 1.302 10 I CA -0.469 60.795 61.300 -0.061 0.000 1.196 10 I CB 0.947 38.968 38.000 0.035 0.000 1.095 10 I HN 0.539 nan 8.210 nan 0.000 0.411 11 G N 0.596 109.313 108.800 -0.139 0.000 2.608 11 G HA2 0.655 4.616 3.960 0.002 0.000 0.291 11 G HA3 0.655 4.616 3.960 0.002 0.000 0.291 11 G C -1.509 173.322 174.900 -0.116 0.000 1.425 11 G CA -0.347 44.689 45.100 -0.107 0.000 0.787 11 G HN 0.187 nan 8.290 nan 0.000 0.484 12 E N -1.658 118.495 120.200 -0.079 0.000 2.296 12 E HA 0.640 4.991 4.350 0.002 0.000 0.224 12 E C -0.431 176.141 176.600 -0.047 0.000 0.949 12 E CA -0.503 55.862 56.400 -0.058 0.000 0.879 12 E CB 2.406 32.071 29.700 -0.058 0.000 1.922 12 E HN 1.891 nan 8.360 nan 0.000 0.437 13 G N 1.005 109.777 108.800 -0.046 0.000 3.434 13 G HA2 -0.044 3.917 3.960 0.002 0.000 0.686 13 G HA3 -0.044 3.917 3.960 0.002 0.000 0.686 13 G C 0.425 175.273 174.900 -0.086 0.000 1.099 13 G CA 0.466 45.526 45.100 -0.067 0.000 0.931 13 G HN 0.954 nan 8.290 nan 0.000 0.520 14 T N 0.570 115.051 114.554 -0.121 0.000 12.865 14 T HA -0.531 3.820 4.350 0.002 0.000 0.419 14 T C 1.573 176.223 174.700 -0.085 0.000 1.441 14 T CA 3.183 65.163 62.100 -0.200 0.000 2.371 14 T CB -1.323 67.269 68.868 -0.461 0.000 2.828 14 T HN 1.616 nan 8.240 nan 0.000 0.716 15 Y N 3.869 124.170 120.300 0.003 0.000 2.220 15 Y HA 0.475 5.026 4.550 0.002 0.000 0.291 15 Y C 2.126 178.026 175.900 0.001 0.000 1.129 15 Y CA 0.604 58.705 58.100 0.001 0.000 1.161 15 Y CB -0.732 37.733 38.460 0.008 0.000 0.997 15 Y HN 1.119 nan 8.280 nan 0.000 0.522 16 G N -1.603 107.288 108.800 0.153 0.000 2.368 16 G HA2 0.411 4.372 3.960 0.002 0.000 0.293 16 G HA3 0.411 4.372 3.960 0.002 0.000 0.293 16 G C -1.502 173.438 174.900 0.067 0.000 1.467 16 G CA -0.558 44.601 45.100 0.098 0.000 0.804 16 G HN 0.130 nan 8.290 nan 0.000 0.535 17 V N -1.109 118.843 119.914 0.064 0.000 2.715 17 V HA 0.676 4.797 4.120 0.002 0.000 0.299 17 V C 0.409 176.525 176.094 0.037 0.000 1.054 17 V CA -0.582 61.720 62.300 0.004 0.000 1.077 17 V CB 0.912 32.739 31.823 0.005 0.000 0.972 17 V HN 0.778 nan 8.190 nan 0.000 0.484 18 V N 4.647 124.515 119.914 -0.077 0.000 2.667 18 V HA 0.612 4.733 4.120 0.002 0.000 0.308 18 V C -0.744 175.265 176.094 -0.142 0.000 1.048 18 V CA -0.570 61.742 62.300 0.020 0.000 0.928 18 V CB 1.494 33.337 31.823 0.033 0.000 1.004 18 V HN 0.877 nan 8.190 nan 0.000 0.444 19 Y N 1.157 121.507 120.300 0.084 0.000 2.512 19 Y HA 0.495 5.046 4.550 0.002 0.000 0.348 19 Y C 0.089 176.038 175.900 0.083 0.000 0.990 19 Y CA -0.925 57.219 58.100 0.073 0.000 1.033 19 Y CB 2.070 40.560 38.460 0.050 0.000 1.259 19 Y HN 0.527 nan 8.280 nan 0.000 0.461 20 K N 2.109 122.644 120.400 0.225 0.000 2.297 20 K HA 0.787 5.108 4.320 0.002 0.000 0.286 20 K C -1.163 175.467 176.600 0.049 0.000 1.053 20 K CA -0.116 56.204 56.287 0.055 0.000 0.940 20 K CB 0.392 32.841 32.500 -0.085 0.000 1.019 20 K HN 0.780 nan 8.250 nan 0.000 0.475 21 A N 4.328 127.148 122.820 0.000 0.000 2.587 21 A HA 0.566 4.887 4.320 0.002 0.000 0.293 21 A C -1.493 176.142 177.584 0.087 0.000 1.087 21 A CA -1.176 50.895 52.037 0.056 0.000 0.692 21 A CB 1.214 20.259 19.000 0.075 0.000 1.291 21 A HN 0.892 nan 8.150 nan 0.000 0.407 22 R N 1.544 122.121 120.500 0.128 0.000 2.445 22 R HA 0.489 4.830 4.340 0.002 0.000 0.308 22 R C -0.659 175.726 176.300 0.141 0.000 0.961 22 R CA -0.877 55.288 56.100 0.109 0.000 0.862 22 R CB 1.219 31.528 30.300 0.015 0.000 1.144 22 R HN 0.572 nan 8.270 nan 0.000 0.447 23 N N 2.921 121.679 118.700 0.096 0.000 2.406 23 N HA -0.022 4.719 4.740 0.002 0.000 0.265 23 N C 0.176 175.535 175.510 -0.252 0.000 1.203 23 N CA 0.193 53.083 53.050 -0.266 0.000 0.945 23 N CB 0.886 39.323 38.487 -0.082 0.000 1.165 23 N HN 0.620 nan 8.380 nan 0.000 0.485 24 K N 2.921 123.124 120.400 -0.329 0.000 2.281 24 K HA -0.111 4.210 4.320 0.002 0.000 0.203 24 K C 1.299 177.798 176.600 -0.168 0.000 1.046 24 K CA 0.946 57.111 56.287 -0.202 0.000 0.938 24 K CB 0.228 32.612 32.500 -0.193 0.000 0.737 24 K HN 0.541 nan 8.250 nan 0.000 0.458 25 L N -0.099 121.002 121.223 -0.203 0.000 1.972 25 L HA -0.132 4.209 4.340 0.002 0.000 0.209 25 L C 2.803 179.617 176.870 -0.093 0.000 1.125 25 L CA 1.647 56.404 54.840 -0.137 0.000 0.784 25 L CB -1.602 40.372 42.059 -0.142 0.000 0.902 25 L HN 0.223 nan 8.230 nan 0.000 0.444 26 T N -2.023 112.483 114.554 -0.079 0.000 2.699 26 T HA -0.115 4.236 4.350 0.002 0.000 0.268 26 T C 1.545 176.226 174.700 -0.032 0.000 1.036 26 T CA 1.770 63.846 62.100 -0.041 0.000 1.147 26 T CB -0.498 68.360 68.868 -0.018 0.000 0.862 26 T HN 0.755 nan 8.240 nan 0.000 0.446 27 G N 0.728 109.504 108.800 -0.039 0.000 2.284 27 G HA2 -0.224 3.737 3.960 0.002 0.000 0.216 27 G HA3 -0.224 3.737 3.960 0.002 0.000 0.216 27 G C -0.025 174.872 174.900 -0.004 0.000 1.009 27 G CA 0.326 45.410 45.100 -0.026 0.000 0.625 27 G HN 0.943 nan 8.290 nan 0.000 0.501 28 E N 1.520 121.728 120.200 0.014 0.000 2.442 28 E HA 0.390 4.741 4.350 0.002 0.000 0.262 28 E C 1.017 177.646 176.600 0.048 0.000 1.004 28 E CA 0.385 56.807 56.400 0.036 0.000 0.928 28 E CB 0.915 30.649 29.700 0.056 0.000 0.937 28 E HN 1.328 nan 8.360 nan 0.000 0.446 29 V N 3.305 123.227 119.914 0.014 0.000 2.686 29 V HA 0.712 4.833 4.120 0.002 0.000 0.295 29 V C 0.187 176.288 176.094 0.011 0.000 1.057 29 V CA -0.029 62.243 62.300 -0.047 0.000 1.012 29 V CB 0.894 32.584 31.823 -0.222 0.000 1.006 29 V HN 0.675 nan 8.190 nan 0.000 0.477 30 V N 0.535 120.465 119.914 0.027 0.000 3.181 30 V HA 1.009 5.130 4.120 0.002 0.000 0.307 30 V C -0.101 176.088 176.094 0.157 0.000 1.310 30 V CA -0.653 61.725 62.300 0.131 0.000 1.067 30 V CB 1.262 33.157 31.823 0.119 0.000 1.081 30 V HN 1.786 nan 8.190 nan 0.000 0.453 31 A N 1.427 124.393 122.820 0.243 0.000 2.273 31 A HA 0.802 5.123 4.320 0.002 0.000 0.315 31 A C -0.679 177.023 177.584 0.197 0.000 1.256 31 A CA -0.510 51.692 52.037 0.275 0.000 0.851 31 A CB 0.507 19.694 19.000 0.311 0.000 1.172 31 A HN 0.921 nan 8.150 nan 0.000 0.508 32 L N 2.708 124.010 121.223 0.133 0.000 2.257 32 L HA 0.354 4.695 4.340 0.002 0.000 0.290 32 L C 0.281 177.290 176.870 0.232 0.000 1.044 32 L CA -0.318 54.562 54.840 0.067 0.000 0.810 32 L CB 1.347 43.361 42.059 -0.074 0.000 1.193 32 L HN 0.756 nan 8.230 nan 0.000 0.425 33 K N 4.994 125.535 120.400 0.235 0.000 2.281 33 K HA 0.207 4.529 4.320 0.002 0.000 0.272 33 K C -0.423 176.273 176.600 0.160 0.000 1.048 33 K CA -0.583 55.853 56.287 0.247 0.000 0.898 33 K CB 0.815 33.529 32.500 0.357 0.000 1.128 33 K HN 0.333 nan 8.250 nan 0.000 0.460 34 K N 6.535 127.024 120.400 0.147 0.000 2.263 34 K HA 0.174 4.495 4.320 0.002 0.000 0.282 34 K C -0.123 176.448 176.600 -0.048 0.000 1.089 34 K CA -0.657 55.611 56.287 -0.031 0.000 0.907 34 K CB 0.429 32.964 32.500 0.060 0.000 1.148 34 K HN 0.533 nan 8.250 nan 0.000 0.470 35 I N 5.580 126.073 120.570 -0.128 0.000 2.648 35 I HA 0.078 4.249 4.170 0.002 0.000 0.284 35 I C 0.823 176.894 176.117 -0.076 0.000 1.153 35 I CA 0.530 61.784 61.300 -0.076 0.000 1.426 35 I CB 0.022 37.947 38.000 -0.125 0.000 1.381 35 I HN 0.881 nan 8.210 nan 0.000 0.571 46 S N 0.089 115.763 115.700 -0.043 0.000 2.389 46 S HA -0.264 4.208 4.470 0.002 0.000 0.231 46 S C 1.940 176.514 174.600 -0.044 0.000 1.052 46 S CA 2.351 60.533 58.200 -0.030 0.000 1.053 46 S CB -0.469 62.724 63.200 -0.012 0.000 0.886 46 S HN 0.837 nan 8.310 nan 0.000 0.456 47 T N 0.862 115.388 114.554 -0.047 0.000 2.708 47 T HA -0.001 4.350 4.350 0.002 0.000 0.266 47 T C 1.925 176.584 174.700 -0.069 0.000 1.037 47 T CA 1.282 63.352 62.100 -0.049 0.000 1.146 47 T CB -0.671 68.172 68.868 -0.042 0.000 0.865 47 T HN 0.393 nan 8.240 nan 0.000 0.435 48 A N 1.705 124.469 122.820 -0.094 0.000 1.930 48 A HA 0.119 4.440 4.320 0.002 0.000 0.217 48 A C 2.455 179.964 177.584 -0.125 0.000 1.175 48 A CA 1.283 53.245 52.037 -0.125 0.000 0.627 48 A CB -0.673 18.230 19.000 -0.161 0.000 0.815 48 A HN 0.513 nan 8.150 nan 0.000 0.443 49 I N -0.230 120.266 120.570 -0.123 0.000 2.226 49 I HA -0.197 3.974 4.170 0.002 0.000 0.245 49 I C 2.548 178.625 176.117 -0.067 0.000 1.100 49 I CA 1.434 62.670 61.300 -0.106 0.000 1.374 49 I CB -1.286 36.665 38.000 -0.083 0.000 1.057 49 I HN 0.363 nan 8.210 nan 0.000 0.413 50 R N 0.363 120.830 120.500 -0.055 0.000 2.075 50 R HA -0.132 4.209 4.340 0.002 0.000 0.232 50 R C 2.172 178.442 176.300 -0.050 0.000 1.126 50 R CA 0.899 56.974 56.100 -0.042 0.000 0.963 50 R CB -0.071 30.210 30.300 -0.032 0.000 0.858 50 R HN 0.355 nan 8.270 nan 0.000 0.435 51 E N 0.770 120.932 120.200 -0.063 0.000 2.047 51 E HA -0.148 4.203 4.350 0.002 0.000 0.191 51 E C 2.049 178.601 176.600 -0.080 0.000 0.987 51 E CA 0.872 57.230 56.400 -0.069 0.000 0.799 51 E CB -0.182 29.472 29.700 -0.076 0.000 0.752 51 E HN 0.202 nan 8.360 nan 0.000 0.449 52 I N 1.413 121.930 120.570 -0.088 0.000 2.248 52 I HA -0.230 3.941 4.170 0.002 0.000 0.248 52 I C 2.221 178.293 176.117 -0.075 0.000 1.107 52 I CA 1.148 62.395 61.300 -0.089 0.000 1.373 52 I CB -1.318 36.624 38.000 -0.097 0.000 1.055 52 I HN -0.042 nan 8.210 nan 0.000 0.418 53 S N 0.543 116.207 115.700 -0.061 0.000 2.399 53 S HA -0.077 4.394 4.470 0.002 0.000 0.231 53 S C 2.032 176.602 174.600 -0.049 0.000 1.022 53 S CA 0.646 58.818 58.200 -0.047 0.000 0.983 53 S CB -0.138 63.043 63.200 -0.032 0.000 0.803 53 S HN 0.316 nan 8.310 nan 0.000 0.480 54 L N 0.812 122.000 121.223 -0.059 0.000 2.012 54 L HA -0.114 4.227 4.340 0.002 0.000 0.210 54 L C 2.031 178.849 176.870 -0.086 0.000 1.073 54 L CA 1.543 56.342 54.840 -0.069 0.000 0.748 54 L CB -1.191 40.823 42.059 -0.075 0.000 0.891 54 L HN 0.339 nan 8.230 nan 0.000 0.431 55 L N -0.419 120.746 121.223 -0.096 0.000 2.141 55 L HA -0.168 4.173 4.340 0.002 0.000 0.209 55 L C 2.462 179.306 176.870 -0.043 0.000 1.094 55 L CA 1.365 56.145 54.840 -0.100 0.000 0.763 55 L CB -0.886 41.103 42.059 -0.117 0.000 0.908 55 L HN 0.177 nan 8.230 nan 0.000 0.437 56 K N -0.245 120.131 120.400 -0.041 0.000 2.152 56 K HA -0.199 4.122 4.320 0.002 0.000 0.206 56 K C 1.560 178.160 176.600 0.000 0.000 1.048 56 K CA 1.298 57.571 56.287 -0.023 0.000 0.933 56 K CB 0.185 32.666 32.500 -0.032 0.000 0.721 56 K HN 0.223 nan 8.250 nan 0.000 0.447 57 E N 0.144 120.339 120.200 -0.009 0.000 2.474 57 E HA 0.011 4.362 4.350 0.002 0.000 0.194 57 E C -0.370 176.246 176.600 0.026 0.000 1.041 57 E CA -0.056 56.347 56.400 0.007 0.000 0.874 57 E CB 0.250 29.945 29.700 -0.008 0.000 0.914 57 E HN 0.051 nan 8.360 nan 0.000 0.498 58 L N 2.296 123.528 121.223 0.015 0.000 2.433 58 L HA 0.212 4.553 4.340 0.002 0.000 0.284 58 L C -0.971 176.043 176.870 0.240 0.000 1.120 58 L CA 0.227 55.117 54.840 0.083 0.000 0.879 58 L CB 0.004 42.057 42.059 -0.011 0.000 1.232 58 L HN -0.091 nan 8.230 nan 0.000 0.454 59 N N 4.096 122.976 118.700 0.300 0.000 2.346 59 N HA 0.396 5.137 4.740 0.002 0.000 0.289 59 N C -1.535 173.923 175.510 -0.087 0.000 1.027 59 N CA -0.642 52.496 53.050 0.146 0.000 0.864 59 N CB 1.791 40.323 38.487 0.074 0.000 1.370 59 N HN 0.676 nan 8.380 nan 0.000 0.481 60 H N 0.997 119.918 119.070 -0.249 0.000 3.086 60 H HA 0.277 4.834 4.556 0.002 0.000 0.353 60 H C -2.219 172.984 175.328 -0.208 0.000 1.134 60 H CA -0.972 54.790 56.048 -0.477 0.000 1.248 60 H CB 2.056 31.290 29.762 -0.881 0.000 1.878 60 H HN 0.201 nan 8.280 nan 0.000 0.527 61 P HA -0.146 nan 4.420 nan 0.000 0.219 61 P C -0.162 177.066 177.300 -0.121 0.000 1.145 61 P CA 1.696 64.600 63.100 -0.326 0.000 0.813 61 P CB 0.186 31.631 31.700 -0.426 0.000 0.771 62 N N -2.221 116.525 118.700 0.076 0.000 2.184 62 N HA 0.174 4.915 4.740 0.002 0.000 0.206 62 N C 0.089 175.647 175.510 0.080 0.000 1.151 62 N CA -0.121 52.994 53.050 0.108 0.000 0.878 62 N CB 0.398 38.966 38.487 0.135 0.000 1.014 62 N HN 0.100 nan 8.380 nan 0.000 0.512 63 I N 1.361 122.027 120.570 0.160 0.000 2.359 63 I HA 0.198 4.369 4.170 0.002 0.000 0.294 63 I C -0.033 176.174 176.117 0.149 0.000 0.987 63 I CA -0.992 60.411 61.300 0.172 0.000 1.225 63 I CB 1.705 39.936 38.000 0.386 0.000 1.366 63 I HN -0.221 nan 8.210 nan 0.000 0.466 64 V N 6.827 126.809 119.914 0.114 0.000 2.458 64 V HA -0.060 4.061 4.120 0.002 0.000 0.287 64 V C 0.693 176.929 176.094 0.236 0.000 1.009 64 V CA -0.034 62.327 62.300 0.103 0.000 1.091 64 V CB 0.262 32.078 31.823 -0.011 0.000 0.960 64 V HN 0.671 nan 8.190 nan 0.000 0.476 65 K N 4.629 125.155 120.400 0.210 0.000 2.451 65 K HA 0.160 4.481 4.320 0.002 0.000 0.280 65 K C -0.447 176.357 176.600 0.340 0.000 1.020 65 K CA -0.577 55.849 56.287 0.232 0.000 1.008 65 K CB 0.471 33.055 32.500 0.139 0.000 0.917 65 K HN 0.514 nan 8.250 nan 0.000 0.478 66 L N 6.732 128.108 121.223 0.256 0.000 2.268 66 L HA 0.131 4.472 4.340 0.002 0.000 0.289 66 L C 0.089 176.927 176.870 -0.052 0.000 1.064 66 L CA -0.097 54.754 54.840 0.018 0.000 0.824 66 L CB 0.658 42.684 42.059 -0.055 0.000 1.202 66 L HN 0.785 nan 8.230 nan 0.000 0.433 67 L N 3.236 124.412 121.223 -0.078 0.000 1.993 67 L HA 0.180 4.521 4.340 0.002 0.000 0.206 67 L C 0.634 177.472 176.870 -0.053 0.000 1.074 67 L CA 1.280 56.102 54.840 -0.029 0.000 0.746 67 L CB -0.647 41.421 42.059 0.016 0.000 0.896 67 L HN 0.629 nan 8.230 nan 0.000 0.435 68 D N -2.070 118.271 120.400 -0.097 0.000 2.581 68 D HA 0.491 5.132 4.640 0.002 0.000 0.232 68 D C -1.182 175.052 176.300 -0.110 0.000 1.143 68 D CA -0.282 53.680 54.000 -0.064 0.000 0.881 68 D CB 3.258 44.063 40.800 0.009 0.000 1.500 68 D HN -0.317 nan 8.370 nan 0.000 0.458 69 V N 1.822 121.703 119.914 -0.054 0.000 2.443 69 V HA 0.408 4.529 4.120 0.002 0.000 0.293 69 V C -0.050 176.066 176.094 0.037 0.000 1.021 69 V CA -0.604 61.673 62.300 -0.039 0.000 0.848 69 V CB 1.527 33.324 31.823 -0.043 0.000 0.998 69 V HN 0.393 nan 8.190 nan 0.000 0.424 70 I N 4.673 125.298 120.570 0.091 0.000 2.388 70 I HA 0.333 4.505 4.170 0.002 0.000 0.281 70 I C 0.023 176.290 176.117 0.251 0.000 1.046 70 I CA -0.246 61.149 61.300 0.158 0.000 1.187 70 I CB 0.573 38.673 38.000 0.167 0.000 1.351 70 I HN 0.692 nan 8.210 nan 0.000 0.472 71 H N 5.712 124.825 119.070 0.072 0.000 2.787 71 H HA 0.366 4.923 4.556 0.002 0.000 0.275 71 H C -0.929 174.441 175.328 0.070 0.000 1.183 71 H CA -0.087 55.995 56.048 0.056 0.000 1.290 71 H CB 0.886 30.656 29.762 0.013 0.000 1.438 71 H HN 0.464 nan 8.280 nan 0.000 0.487 72 T N 4.105 118.744 114.554 0.143 0.000 2.933 72 T HA 0.085 4.437 4.350 0.002 0.000 0.305 72 T C -0.370 174.374 174.700 0.073 0.000 1.092 72 T CA -0.561 61.559 62.100 0.032 0.000 1.008 72 T CB 1.012 69.919 68.868 0.066 0.000 1.102 72 T HN 0.845 nan 8.240 nan 0.000 0.469 73 E N 2.446 122.646 120.200 0.001 0.000 2.722 73 E HA -0.215 4.136 4.350 0.002 0.000 0.265 73 E C -0.073 176.556 176.600 0.048 0.000 1.081 73 E CA 0.864 57.280 56.400 0.026 0.000 0.781 73 E CB -1.608 28.130 29.700 0.063 0.000 1.372 73 E HN 0.853 nan 8.360 nan 0.000 0.423 74 N N -0.698 118.023 118.700 0.035 0.000 2.776 74 N HA -0.168 4.573 4.740 0.002 0.000 0.249 74 N C -0.507 175.102 175.510 0.164 0.000 1.111 74 N CA 1.825 54.955 53.050 0.133 0.000 0.711 74 N CB -0.791 37.747 38.487 0.084 0.000 1.065 74 N HN 0.488 nan 8.380 nan 0.000 0.556 75 K N -0.132 120.385 120.400 0.195 0.000 2.395 75 K HA 0.639 4.960 4.320 0.002 0.000 0.247 75 K C -0.474 176.155 176.600 0.048 0.000 0.973 75 K CA -0.678 55.643 56.287 0.057 0.000 0.828 75 K CB 2.161 34.678 32.500 0.028 0.000 1.272 75 K HN -0.041 nan 8.250 nan 0.000 0.439 76 L N 2.922 124.018 121.223 -0.213 0.000 2.349 76 L HA 0.465 4.806 4.340 0.002 0.000 0.278 76 L C -1.587 175.055 176.870 -0.379 0.000 0.996 76 L CA -0.754 53.973 54.840 -0.188 0.000 0.825 76 L CB 0.815 42.763 42.059 -0.184 0.000 1.243 76 L HN 0.607 nan 8.230 nan 0.000 0.412 77 Y N 4.274 124.570 120.300 -0.006 0.000 2.409 77 Y HA 0.549 5.100 4.550 0.002 0.000 0.343 77 Y C -0.332 175.516 175.900 -0.086 0.000 0.973 77 Y CA -0.635 57.444 58.100 -0.035 0.000 1.064 77 Y CB 2.016 40.448 38.460 -0.048 0.000 1.207 77 Y HN 0.316 nan 8.280 nan 0.000 0.452 78 L N 3.993 125.229 121.223 0.021 0.000 2.333 78 L HA 0.634 4.975 4.340 0.002 0.000 0.280 78 L C -1.082 175.625 176.870 -0.272 0.000 1.004 78 L CA -1.091 53.633 54.840 -0.193 0.000 0.820 78 L CB 1.736 43.670 42.059 -0.209 0.000 1.247 78 L HN 0.341 nan 8.230 nan 0.000 0.416 79 V N 3.813 123.498 119.914 -0.382 0.000 2.347 79 V HA 0.443 4.564 4.120 0.002 0.000 0.280 79 V C -0.343 175.546 176.094 -0.342 0.000 1.021 79 V CA -0.280 61.854 62.300 -0.276 0.000 0.847 79 V CB 1.131 32.844 31.823 -0.183 0.000 0.990 79 V HN 0.394 nan 8.190 nan 0.000 0.444 80 F N 2.031 121.998 119.950 0.029 0.000 2.557 80 F HA 0.528 5.056 4.527 0.002 0.000 0.336 80 F C 0.736 176.583 175.800 0.078 0.000 1.058 80 F CA -1.088 56.946 58.000 0.056 0.000 0.988 80 F CB 1.147 40.184 39.000 0.062 0.000 1.275 80 F HN 0.587 nan 8.300 nan 0.000 0.488 81 E N 0.616 121.000 120.200 0.306 0.000 2.366 81 E HA 0.259 4.610 4.350 0.002 0.000 0.266 81 E C -1.411 175.327 176.600 0.229 0.000 1.051 81 E CA -0.428 56.102 56.400 0.218 0.000 0.884 81 E CB 1.142 30.937 29.700 0.158 0.000 1.006 81 E HN 0.493 nan 8.360 nan 0.000 0.417 82 F N 2.544 122.521 119.950 0.044 0.000 2.422 82 F HA 0.495 5.021 4.527 -0.001 0.000 0.333 82 F C -1.423 174.346 175.800 -0.052 0.000 1.095 82 F CA -0.904 57.082 58.000 -0.022 0.000 1.038 82 F CB 0.883 39.844 39.000 -0.064 0.000 1.156 82 F HN 0.396 nan 8.300 nan 0.000 0.483 83 L N 5.032 125.719 121.223 -0.892 0.000 2.388 83 L HA 0.344 4.685 4.340 0.002 0.000 0.264 83 L C 0.101 176.324 176.870 -1.078 0.000 0.998 83 L CA -0.476 54.004 54.840 -0.600 0.000 0.817 83 L CB 2.011 43.875 42.059 -0.325 0.000 1.338 83 L HN 0.658 nan 8.230 nan 0.000 0.414 84 H N -0.931 117.869 119.070 -0.450 0.000 2.470 84 H HA 0.213 4.774 4.556 0.008 0.000 0.289 84 H C -0.243 174.964 175.328 -0.201 0.000 1.033 84 H CA 0.726 56.627 56.048 -0.245 0.000 1.331 84 H CB 0.281 30.060 29.762 0.028 0.000 1.414 84 H HN 0.384 nan 8.280 nan 0.000 0.545 85 Q N 0.924 120.658 119.800 -0.109 0.000 2.397 85 Q HA 0.221 4.562 4.340 0.002 0.000 0.275 85 Q C -1.112 174.805 176.000 -0.139 0.000 1.090 85 Q CA -0.945 54.799 55.803 -0.099 0.000 0.809 85 Q CB 2.672 31.362 28.738 -0.080 0.000 1.362 85 Q HN 0.320 nan 8.270 nan 0.000 0.431 86 D N 0.234 120.575 120.400 -0.098 0.000 2.387 86 D HA 0.128 4.769 4.640 0.002 0.000 0.255 86 D C 0.617 176.894 176.300 -0.038 0.000 1.081 86 D CA -0.715 53.223 54.000 -0.104 0.000 0.994 86 D CB 1.001 41.742 40.800 -0.100 0.000 1.127 86 D HN 0.340 nan 8.370 nan 0.000 0.513 87 L N 0.198 121.391 121.223 -0.049 0.000 2.141 87 L HA -0.066 4.276 4.340 0.002 0.000 0.209 87 L C 1.970 178.885 176.870 0.076 0.000 1.094 87 L CA 1.826 56.690 54.840 0.040 0.000 0.763 87 L CB -0.974 41.066 42.059 -0.032 0.000 0.908 87 L HN 0.555 nan 8.230 nan 0.000 0.437 88 K N 0.413 120.823 120.400 0.017 0.000 2.032 88 K HA -0.264 4.057 4.320 0.002 0.000 0.209 88 K C 2.248 178.881 176.600 0.055 0.000 1.048 88 K CA 2.140 58.443 56.287 0.027 0.000 0.927 88 K CB -0.379 32.118 32.500 -0.004 0.000 0.712 88 K HN 0.356 nan 8.250 nan 0.000 0.441 89 K N -1.150 119.290 120.400 0.066 0.000 2.097 89 K HA -0.117 4.204 4.320 0.002 0.000 0.205 89 K C 2.019 178.719 176.600 0.166 0.000 1.050 89 K CA 1.156 57.495 56.287 0.088 0.000 0.938 89 K CB -0.320 32.222 32.500 0.069 0.000 0.718 89 K HN 0.178 nan 8.250 nan 0.000 0.442 90 F N 1.627 121.578 119.950 0.002 0.000 2.146 90 F HA -0.089 4.439 4.527 0.002 0.000 0.298 90 F C 1.833 177.661 175.800 0.047 0.000 1.096 90 F CA 1.410 59.419 58.000 0.016 0.000 1.275 90 F CB -0.282 38.721 39.000 0.005 0.000 1.008 90 F HN -0.002 nan 8.300 nan 0.000 0.480 91 M N -0.325 119.241 119.600 -0.056 0.000 2.229 91 M HA -0.180 4.301 4.480 0.002 0.000 0.264 91 M C 1.658 177.918 176.300 -0.066 0.000 1.063 91 M CA 1.563 56.778 55.300 -0.141 0.000 1.114 91 M CB -0.508 32.066 32.600 -0.044 0.000 1.387 91 M HN -0.033 nan 8.290 nan 0.000 0.420 92 D N 0.785 121.188 120.400 0.005 0.000 2.117 92 D HA -0.067 4.574 4.640 0.002 0.000 0.198 92 D C 1.858 178.174 176.300 0.026 0.000 0.982 92 D CA 1.485 55.498 54.000 0.022 0.000 0.828 92 D CB -0.167 40.658 40.800 0.042 0.000 0.967 92 D HN 0.311 nan 8.370 nan 0.000 0.464 93 A N -0.174 122.681 122.820 0.057 0.000 2.209 93 A HA 0.012 4.333 4.320 0.002 0.000 0.212 93 A C 1.717 179.339 177.584 0.064 0.000 1.158 93 A CA 0.813 52.904 52.037 0.089 0.000 0.742 93 A CB 0.076 19.182 19.000 0.177 0.000 0.790 93 A HN 0.086 nan 8.150 nan 0.000 0.472 94 S N -1.156 114.532 115.700 -0.021 0.000 2.730 94 S HA 0.409 4.880 4.470 0.002 0.000 0.244 94 S C 1.670 176.236 174.600 -0.057 0.000 1.022 94 S CA 0.224 58.393 58.200 -0.051 0.000 1.014 94 S CB 0.499 63.592 63.200 -0.179 0.000 0.963 94 S HN 0.687 nan 8.310 nan 0.000 0.540 95 A N 2.169 124.967 122.820 -0.037 0.000 1.917 95 A HA -0.104 4.217 4.320 0.002 0.000 0.219 95 A C 1.940 179.504 177.584 -0.032 0.000 1.182 95 A CA 1.332 53.349 52.037 -0.032 0.000 0.633 95 A CB -0.689 18.302 19.000 -0.015 0.000 0.819 95 A HN 0.494 nan 8.150 nan 0.000 0.448 96 L N -0.760 120.448 121.223 -0.024 0.000 1.994 96 L HA -0.160 4.181 4.340 0.002 0.000 0.208 96 L C 2.928 179.777 176.870 -0.035 0.000 1.071 96 L CA 2.164 56.989 54.840 -0.026 0.000 0.745 96 L CB -0.782 41.266 42.059 -0.018 0.000 0.892 96 L HN 0.717 nan 8.230 nan 0.000 0.431 97 T N -3.939 110.590 114.554 -0.042 0.000 3.015 97 T HA 0.371 4.722 4.350 0.002 0.000 0.250 97 T C 0.935 175.603 174.700 -0.054 0.000 1.057 97 T CA 0.362 62.432 62.100 -0.050 0.000 1.066 97 T CB 0.606 69.436 68.868 -0.063 0.000 0.959 97 T HN 0.494 nan 8.240 nan 0.000 0.488 98 G N 1.331 110.095 108.800 -0.060 0.000 2.781 98 G HA2 -0.063 3.898 3.960 0.002 0.000 0.683 98 G HA3 -0.063 3.898 3.960 0.002 0.000 0.683 98 G C -0.647 174.211 174.900 -0.070 0.000 1.390 98 G CA -0.577 44.483 45.100 -0.066 0.000 0.850 98 G HN 0.649 nan 8.290 nan 0.000 0.557 99 I N 1.821 122.344 120.570 -0.078 0.000 2.519 99 I HA 0.303 4.474 4.170 0.002 0.000 0.287 99 I C -1.565 174.551 176.117 -0.001 0.000 1.047 99 I CA -1.835 59.435 61.300 -0.050 0.000 1.381 99 I CB 1.198 39.134 38.000 -0.108 0.000 1.417 99 I HN 0.286 nan 8.210 nan 0.000 0.540 100 P HA -0.018 nan 4.420 nan 0.000 0.267 100 P C 0.504 177.809 177.300 0.007 0.000 1.200 100 P CA -0.323 62.782 63.100 0.008 0.000 0.772 100 P CB 0.658 32.367 31.700 0.015 0.000 0.855 101 L N 5.429 126.659 121.223 0.012 0.000 2.127 101 L HA -0.078 4.264 4.340 0.002 0.000 0.211 101 L C -0.957 175.906 176.870 -0.013 0.000 1.089 101 L CA 2.397 57.256 54.840 0.033 0.000 0.757 101 L CB -1.687 40.398 42.059 0.043 0.000 0.899 101 L HN 0.439 nan 8.230 nan 0.000 0.434 102 P HA -0.115 nan 4.420 nan 0.000 0.220 102 P C 1.798 179.038 177.300 -0.100 0.000 1.152 102 P CA 0.793 63.845 63.100 -0.079 0.000 0.812 102 P CB 0.048 31.706 31.700 -0.070 0.000 0.792 103 L N -0.544 120.614 121.223 -0.108 0.000 2.027 103 L HA -0.115 4.226 4.340 0.002 0.000 0.206 103 L C 2.182 178.862 176.870 -0.317 0.000 1.074 103 L CA 1.708 56.397 54.840 -0.252 0.000 0.745 103 L CB -1.177 40.768 42.059 -0.190 0.000 0.898 103 L HN -0.139 nan 8.230 nan 0.000 0.433 104 I N -0.273 120.234 120.570 -0.105 0.000 2.091 104 I HA -0.392 3.779 4.170 0.002 0.000 0.239 104 I C 2.536 178.702 176.117 0.082 0.000 1.061 104 I CA 1.995 63.319 61.300 0.040 0.000 1.317 104 I CB -0.566 37.521 38.000 0.144 0.000 1.031 104 I HN 0.347 nan 8.210 nan 0.000 0.401 105 K N 0.548 120.989 120.400 0.068 0.000 2.211 105 K HA -0.214 4.107 4.320 0.002 0.000 0.204 105 K C 2.267 178.944 176.600 0.128 0.000 1.047 105 K CA 1.766 58.117 56.287 0.108 0.000 0.935 105 K CB -0.052 32.366 32.500 -0.137 0.000 0.728 105 K HN 0.182 nan 8.250 nan 0.000 0.452 106 S N -0.612 115.098 115.700 0.016 0.000 2.377 106 S HA -0.091 4.380 4.470 0.002 0.000 0.223 106 S C 1.753 176.474 174.600 0.201 0.000 1.030 106 S CA 0.459 58.686 58.200 0.045 0.000 0.970 106 S CB -0.308 62.867 63.200 -0.042 0.000 0.830 106 S HN 0.398 nan 8.310 nan 0.000 0.473 107 Y N 1.212 121.549 120.300 0.061 0.000 2.224 107 Y HA 0.047 4.597 4.550 0.001 0.000 0.289 107 Y C 2.220 178.123 175.900 0.006 0.000 1.146 107 Y CA 0.339 58.459 58.100 0.034 0.000 1.182 107 Y CB -1.073 37.415 38.460 0.048 0.000 0.983 107 Y HN 0.302 nan 8.280 nan 0.000 0.524 108 L N -1.225 120.112 121.223 0.190 0.000 2.156 108 L HA -0.162 4.179 4.340 0.002 0.000 0.208 108 L C 2.159 179.029 176.870 -0.001 0.000 1.095 108 L CA 1.349 56.236 54.840 0.079 0.000 0.770 108 L CB -0.862 41.226 42.059 0.048 0.000 0.914 108 L HN 0.117 nan 8.230 nan 0.000 0.439 109 F N -0.472 119.318 119.950 -0.266 0.000 2.259 109 F HA -0.130 4.398 4.527 0.001 0.000 0.298 109 F C 2.327 177.958 175.800 -0.281 0.000 1.088 109 F CA 1.346 58.990 58.000 -0.594 0.000 1.358 109 F CB -0.028 38.528 39.000 -0.740 0.000 1.040 109 F HN 0.180 nan 8.300 nan 0.000 0.505 110 Q N -0.614 119.141 119.800 -0.075 0.000 2.163 110 Q HA -0.092 4.249 4.340 0.002 0.000 0.198 110 Q C 2.051 177.970 176.000 -0.135 0.000 0.954 110 Q CA 0.823 56.569 55.803 -0.094 0.000 0.851 110 Q CB -0.189 28.567 28.738 0.030 0.000 0.928 110 Q HN 0.295 nan 8.270 nan 0.000 0.459 111 L N 0.386 121.540 121.223 -0.115 0.000 2.131 111 L HA -0.167 4.174 4.340 0.002 0.000 0.210 111 L C 2.007 178.775 176.870 -0.169 0.000 1.092 111 L CA 1.387 56.144 54.840 -0.139 0.000 0.759 111 L CB -0.706 41.286 42.059 -0.112 0.000 0.903 111 L HN 0.233 nan 8.230 nan 0.000 0.435 112 L N -1.139 119.964 121.223 -0.201 0.000 2.109 112 L HA -0.144 4.198 4.340 0.002 0.000 0.207 112 L C 2.540 179.258 176.870 -0.253 0.000 1.086 112 L CA 1.435 56.150 54.840 -0.209 0.000 0.760 112 L CB -0.841 41.083 42.059 -0.225 0.000 0.910 112 L HN 0.367 nan 8.230 nan 0.000 0.437 113 Q N -1.161 118.443 119.800 -0.327 0.000 2.084 113 Q HA -0.157 4.184 4.340 0.002 0.000 0.202 113 Q C 2.104 177.945 176.000 -0.265 0.000 0.978 113 Q CA 1.472 57.121 55.803 -0.257 0.000 0.844 113 Q CB -0.431 28.186 28.738 -0.201 0.000 0.898 113 Q HN 0.614 nan 8.270 nan 0.000 0.426 114 G N 0.593 109.241 108.800 -0.254 0.000 2.433 114 G HA2 -0.239 3.722 3.960 0.002 0.000 0.216 114 G HA3 -0.239 3.722 3.960 0.002 0.000 0.216 114 G C 1.272 176.040 174.900 -0.220 0.000 1.186 114 G CA 0.451 45.357 45.100 -0.324 0.000 0.779 114 G HN 0.159 nan 8.290 nan 0.000 0.543 115 L N 1.330 122.407 121.223 -0.244 0.000 2.127 115 L HA 0.069 4.410 4.340 0.002 0.000 0.211 115 L C 3.146 179.738 176.870 -0.463 0.000 1.089 115 L CA 1.592 56.200 54.840 -0.388 0.000 0.757 115 L CB -0.626 41.239 42.059 -0.323 0.000 0.899 115 L HN 0.296 nan 8.230 nan 0.000 0.434 116 A N -1.951 120.735 122.820 -0.223 0.000 2.016 116 A HA -0.184 4.138 4.320 0.002 0.000 0.217 116 A C 2.164 179.732 177.584 -0.027 0.000 1.162 116 A CA 0.966 52.947 52.037 -0.093 0.000 0.662 116 A CB -0.725 18.241 19.000 -0.056 0.000 0.812 116 A HN 0.400 nan 8.150 nan 0.000 0.450 117 F N 0.088 119.908 119.950 -0.218 0.000 2.187 117 F HA -0.127 4.401 4.527 0.003 0.000 0.295 117 F C 2.314 178.161 175.800 0.078 0.000 1.091 117 F CA 1.322 59.248 58.000 -0.122 0.000 1.308 117 F CB -0.633 38.134 39.000 -0.388 0.000 1.030 117 F HN 0.269 nan 8.300 nan 0.000 0.487 118 C N 0.208 119.472 119.300 -0.060 0.000 2.446 118 C HA -0.170 4.291 4.460 0.002 0.000 0.277 118 C C 2.697 177.742 174.990 0.093 0.000 1.275 118 C CA 1.497 60.518 59.018 0.005 0.000 1.727 118 C CB -1.713 26.128 27.740 0.168 0.000 2.010 118 C HN 0.547 nan 8.230 nan 0.000 0.486 119 H N 0.720 119.804 119.070 0.023 0.000 2.387 119 H HA -0.123 4.435 4.556 0.003 0.000 0.299 119 H C 2.343 177.647 175.328 -0.040 0.000 1.090 119 H CA 1.470 57.529 56.048 0.017 0.000 1.332 119 H CB -0.069 29.715 29.762 0.036 0.000 1.386 119 H HN 0.580 nan 8.280 nan 0.000 0.516 120 S N -0.208 115.495 115.700 0.005 0.000 2.603 120 S HA -0.091 4.381 4.470 0.002 0.000 0.229 120 S C 0.940 175.355 174.600 -0.308 0.000 0.972 120 S CA 0.702 58.817 58.200 -0.141 0.000 0.935 120 S CB -0.224 62.861 63.200 -0.191 0.000 0.769 120 S HN 0.522 nan 8.310 nan 0.000 0.536 121 H N 0.432 119.434 119.070 -0.113 0.000 2.893 121 H HA 0.444 5.001 4.556 0.002 0.000 0.270 121 H C 0.121 175.413 175.328 -0.060 0.000 1.095 121 H CA -0.534 55.432 56.048 -0.136 0.000 1.186 121 H CB 0.364 29.963 29.762 -0.271 0.000 1.562 121 H HN 0.241 nan 8.280 nan 0.000 0.536 122 R N -0.265 120.280 120.500 0.075 0.000 3.651 122 R HA -0.119 4.222 4.340 0.002 0.000 0.292 122 R C -1.199 175.153 176.300 0.087 0.000 1.161 122 R CA 0.379 56.521 56.100 0.070 0.000 0.787 122 R CB -2.135 28.188 30.300 0.039 0.000 1.249 122 R HN 0.024 nan 8.270 nan 0.000 0.476 123 V N 1.747 121.737 119.914 0.127 0.000 2.459 123 V HA 0.517 4.639 4.120 0.002 0.000 0.295 123 V C 0.490 176.735 176.094 0.251 0.000 1.029 123 V CA -0.630 61.737 62.300 0.112 0.000 0.874 123 V CB 1.802 33.640 31.823 0.024 0.000 0.985 123 V HN 0.135 nan 8.190 nan 0.000 0.438 124 L N 2.961 124.324 121.223 0.234 0.000 2.333 124 L HA 0.548 4.889 4.340 0.002 0.000 0.269 124 L C 0.900 177.988 176.870 0.364 0.000 1.010 124 L CA -0.743 54.299 54.840 0.337 0.000 0.818 124 L CB 1.789 44.005 42.059 0.261 0.000 1.306 124 L HN 0.701 nan 8.230 nan 0.000 0.430 125 H N 1.137 120.423 119.070 0.360 0.000 2.306 125 H HA 0.049 4.606 4.556 0.002 0.000 0.307 125 H C 1.703 177.178 175.328 0.244 0.000 1.061 125 H CA 1.448 57.700 56.048 0.340 0.000 1.359 125 H CB 0.470 30.332 29.762 0.167 0.000 1.407 125 H HN 0.631 nan 8.280 nan 0.000 0.517 126 R N -0.130 120.604 120.500 0.389 0.000 3.606 126 R HA -0.208 4.133 4.340 0.002 0.000 0.439 126 R C -0.768 175.687 176.300 0.258 0.000 0.585 126 R CA 1.823 58.091 56.100 0.280 0.000 1.521 126 R CB -1.978 28.481 30.300 0.266 0.000 2.112 126 R HN 0.562 nan 8.270 nan 0.000 0.375 127 D N 0.578 121.221 120.400 0.405 0.000 2.952 127 D HA 0.318 4.960 4.640 0.002 0.000 0.373 127 D C -0.190 176.204 176.300 0.156 0.000 1.360 127 D CA -0.265 53.888 54.000 0.255 0.000 0.788 127 D CB 0.149 41.049 40.800 0.167 0.000 1.192 127 D HN 0.231 nan 8.370 nan 0.000 0.462 128 L N 1.842 123.052 121.223 -0.022 0.000 2.490 128 L HA 0.230 4.571 4.340 0.002 0.000 0.274 128 L C 0.580 177.255 176.870 -0.324 0.000 1.201 128 L CA 0.626 55.243 54.840 -0.372 0.000 0.869 128 L CB 0.375 42.233 42.059 -0.335 0.000 1.123 128 L HN 0.231 nan 8.230 nan 0.000 0.484 129 K N 2.131 122.273 120.400 -0.430 0.000 2.658 129 K HA 0.353 4.674 4.320 0.002 0.000 0.293 129 K C -2.869 173.468 176.600 -0.438 0.000 1.026 129 K CA -1.431 54.480 56.287 -0.627 0.000 0.871 129 K CB 1.212 33.402 32.500 -0.516 0.000 1.524 129 K HN -0.057 nan 8.250 nan 0.000 0.400 130 P HA -0.247 nan 4.420 nan 0.000 0.216 130 P C 0.925 178.130 177.300 -0.159 0.000 1.150 130 P CA 1.568 64.543 63.100 -0.207 0.000 0.843 130 P CB 0.106 31.746 31.700 -0.101 0.000 0.787 131 Q N -0.081 119.628 119.800 -0.152 0.000 2.291 131 Q HA -0.127 4.214 4.340 0.002 0.000 0.205 131 Q C 0.812 176.732 176.000 -0.132 0.000 0.970 131 Q CA 1.543 57.274 55.803 -0.120 0.000 0.876 131 Q CB -1.406 27.272 28.738 -0.101 0.000 0.935 131 Q HN 0.502 nan 8.270 nan 0.000 0.455 132 N N -0.452 118.154 118.700 -0.157 0.000 2.238 132 N HA 0.207 4.948 4.740 0.002 0.000 0.222 132 N C -0.824 174.569 175.510 -0.193 0.000 1.133 132 N CA -0.200 52.762 53.050 -0.146 0.000 0.854 132 N CB 0.323 38.767 38.487 -0.071 0.000 1.041 132 N HN -0.065 nan 8.380 nan 0.000 0.510 133 L N 1.320 122.417 121.223 -0.210 0.000 2.280 133 L HA 0.493 4.834 4.340 0.002 0.000 0.287 133 L C -0.684 176.056 176.870 -0.216 0.000 1.023 133 L CA -0.631 54.069 54.840 -0.234 0.000 0.819 133 L CB 1.169 43.085 42.059 -0.238 0.000 1.212 133 L HN 0.204 nan 8.230 nan 0.000 0.420 134 L N 5.389 126.474 121.223 -0.230 0.000 2.325 134 L HA 0.681 5.022 4.340 0.002 0.000 0.278 134 L C -0.152 176.568 176.870 -0.250 0.000 1.023 134 L CA -0.724 53.980 54.840 -0.228 0.000 0.811 134 L CB 1.698 43.620 42.059 -0.227 0.000 1.249 134 L HN 0.507 nan 8.230 nan 0.000 0.431 135 I N -0.313 120.112 120.570 -0.241 0.000 2.785 135 I HA 0.648 4.819 4.170 0.002 0.000 0.302 135 I C -0.999 175.015 176.117 -0.172 0.000 1.069 135 I CA -0.740 60.411 61.300 -0.249 0.000 1.045 135 I CB 2.158 39.968 38.000 -0.318 0.000 1.236 135 I HN 0.615 nan 8.210 nan 0.000 0.429 136 N N 0.824 119.447 118.700 -0.128 0.000 2.619 136 N HA 0.359 5.101 4.740 0.002 0.000 0.294 136 N C 0.567 176.021 175.510 -0.094 0.000 1.279 136 N CA -0.208 52.795 53.050 -0.079 0.000 0.867 136 N CB 0.807 39.272 38.487 -0.036 0.000 1.329 136 N HN 0.737 nan 8.380 nan 0.000 0.557 137 T N -4.020 110.483 114.554 -0.084 0.000 3.072 137 T HA 0.013 4.364 4.350 0.002 0.000 0.266 137 T C 0.632 175.297 174.700 -0.058 0.000 1.127 137 T CA 0.954 62.999 62.100 -0.092 0.000 1.107 137 T CB -0.303 68.508 68.868 -0.095 0.000 0.910 137 T HN 0.509 nan 8.240 nan 0.000 0.513 138 E N 0.931 121.109 120.200 -0.037 0.000 2.403 138 E HA 0.387 4.738 4.350 0.002 0.000 0.187 138 E C 1.466 178.066 176.600 -0.000 0.000 1.073 138 E CA 0.408 56.798 56.400 -0.018 0.000 0.888 138 E CB -0.619 29.074 29.700 -0.012 0.000 1.035 138 E HN 0.638 nan 8.360 nan 0.000 0.471 139 G N -0.346 108.460 108.800 0.011 0.000 2.148 139 G HA2 -0.302 3.659 3.960 0.002 0.000 0.254 139 G HA3 -0.302 3.659 3.960 0.002 0.000 0.254 139 G C 0.338 175.320 174.900 0.137 0.000 0.981 139 G CA 0.205 45.350 45.100 0.075 0.000 0.670 139 G HN 0.518 nan 8.290 nan 0.000 0.528 140 A N -0.398 122.455 122.820 0.056 0.000 2.301 140 A HA 0.836 5.157 4.320 0.002 0.000 0.312 140 A C 0.002 177.540 177.584 -0.077 0.000 1.182 140 A CA -0.287 51.761 52.037 0.019 0.000 0.826 140 A CB 1.120 20.109 19.000 -0.017 0.000 1.134 140 A HN 1.265 nan 8.150 nan 0.000 0.501 141 I N 1.154 121.644 120.570 -0.133 0.000 2.530 141 I HA 0.580 4.751 4.170 0.002 0.000 0.297 141 I C -0.666 175.337 176.117 -0.190 0.000 1.011 141 I CA -0.654 60.465 61.300 -0.302 0.000 1.107 141 I CB 1.609 39.264 38.000 -0.575 0.000 1.285 141 I HN 0.678 nan 8.210 nan 0.000 0.436 142 K N 6.818 127.097 120.400 -0.202 0.000 2.464 142 K HA 0.496 4.817 4.320 0.002 0.000 0.253 142 K C -1.499 174.979 176.600 -0.203 0.000 0.933 142 K CA -0.767 55.427 56.287 -0.156 0.000 0.801 142 K CB 2.492 34.927 32.500 -0.109 0.000 1.271 142 K HN 0.506 nan 8.250 nan 0.000 0.430 143 L N 2.429 123.514 121.223 -0.229 0.000 2.360 143 L HA 0.388 4.729 4.340 0.002 0.000 0.276 143 L C -0.023 176.659 176.870 -0.314 0.000 1.121 143 L CA 0.019 54.641 54.840 -0.363 0.000 0.845 143 L CB 0.941 42.647 42.059 -0.588 0.000 1.143 143 L HN 0.727 nan 8.230 nan 0.000 0.452 144 A N 2.021 124.715 122.820 -0.209 0.000 2.479 144 A HA 0.606 4.928 4.320 0.002 0.000 0.296 144 A C -0.127 177.500 177.584 0.072 0.000 1.121 144 A CA -0.343 51.626 52.037 -0.112 0.000 0.743 144 A CB 1.319 20.202 19.000 -0.195 0.000 1.323 144 A HN 0.700 nan 8.150 nan 0.000 0.415 145 D N -1.360 119.049 120.400 0.016 0.000 2.873 145 D HA -0.148 4.493 4.640 0.002 0.000 0.228 145 D C -0.322 176.009 176.300 0.052 0.000 1.122 145 D CA 1.948 55.984 54.000 0.059 0.000 0.758 145 D CB -1.676 39.170 40.800 0.077 0.000 1.094 145 D HN 0.894 nan 8.370 nan 0.000 0.434 146 F N -4.058 115.727 119.950 -0.274 0.000 2.764 146 F HA 0.669 5.197 4.527 0.003 0.000 0.347 146 F C 1.609 177.335 175.800 -0.123 0.000 1.151 146 F CA -0.276 57.462 58.000 -0.437 0.000 1.021 146 F CB 1.085 39.604 39.000 -0.800 0.000 1.438 146 F HN -0.022 nan 8.300 nan 0.000 0.516 147 G N 0.790 109.375 108.800 -0.358 0.000 2.284 147 G HA2 -0.303 3.658 3.960 0.002 0.000 0.261 147 G HA3 -0.303 3.658 3.960 0.002 0.000 0.261 147 G C 0.354 175.173 174.900 -0.136 0.000 0.997 147 G CA 0.645 45.525 45.100 -0.366 0.000 0.621 147 G HN 0.563 nan 8.290 nan 0.000 0.534 148 L N 1.474 122.676 121.223 -0.036 0.000 2.209 148 L HA 0.619 4.961 4.340 0.002 0.000 0.207 148 L C 2.525 179.492 176.870 0.161 0.000 1.094 148 L CA 1.388 56.250 54.840 0.037 0.000 0.790 148 L CB -1.236 40.944 42.059 0.202 0.000 0.932 148 L HN 0.654 nan 8.230 nan 0.000 0.447 165 T N -0.241 114.214 114.554 -0.165 0.000 2.889 165 T HA 0.503 4.854 4.350 0.002 0.000 0.291 165 T C 0.700 175.363 174.700 -0.062 0.000 0.995 165 T CA -0.375 61.570 62.100 -0.258 0.000 1.092 165 T CB 1.535 70.073 68.868 -0.549 0.000 0.954 165 T HN 0.035 nan 8.240 nan 0.000 0.506 166 L N 1.263 122.493 121.223 0.012 0.000 2.529 166 L HA 0.235 4.576 4.340 0.002 0.000 0.223 166 L C 1.934 178.951 176.870 0.245 0.000 1.113 166 L CA 0.300 55.216 54.840 0.126 0.000 0.861 166 L CB -1.526 40.599 42.059 0.109 0.000 1.012 166 L HN 0.746 nan 8.230 nan 0.000 0.461 167 W N 0.512 121.771 121.300 -0.067 0.000 2.276 167 W HA -0.259 4.402 4.660 0.001 0.000 0.307 167 W C 1.774 178.054 176.519 -0.398 0.000 1.240 167 W CA 1.104 58.266 57.345 -0.305 0.000 1.249 167 W CB -1.390 27.701 29.460 -0.616 0.000 1.140 167 W HN 0.252 nan 8.180 nan 0.000 0.519 168 Y N -1.246 119.278 120.300 0.372 0.000 2.636 168 Y HA 0.324 4.875 4.550 0.002 0.000 0.260 168 Y C 0.948 177.069 175.900 0.369 0.000 1.177 168 Y CA -0.830 57.471 58.100 0.335 0.000 1.209 168 Y CB -0.459 38.129 38.460 0.213 0.000 1.166 168 Y HN -0.361 nan 8.280 nan 0.000 0.531 169 R N 2.059 122.780 120.500 0.369 0.000 2.347 169 R HA 0.537 4.878 4.340 0.002 0.000 0.304 169 R C 0.217 176.536 176.300 0.032 0.000 1.072 169 R CA -0.090 56.121 56.100 0.185 0.000 0.980 169 R CB 0.333 30.685 30.300 0.087 0.000 0.986 169 R HN 0.293 nan 8.270 nan 0.000 0.448 170 A N 6.818 129.502 122.820 -0.226 0.000 2.483 170 A HA 0.201 4.522 4.320 0.002 0.000 0.238 170 A C -1.483 175.724 177.584 -0.629 0.000 1.070 170 A CA -1.135 50.350 52.037 -0.920 0.000 0.770 170 A CB 0.078 18.739 19.000 -0.566 0.000 1.008 170 A HN 0.795 nan 8.150 nan 0.000 0.497 171 P HA -0.232 nan 4.420 nan 0.000 0.216 171 P C 1.043 178.404 177.300 0.101 0.000 1.150 171 P CA 1.667 64.655 63.100 -0.187 0.000 0.837 171 P CB 0.022 31.727 31.700 0.008 0.000 0.786 172 E N 0.624 120.902 120.200 0.130 0.000 2.153 172 E HA -0.159 4.193 4.350 0.002 0.000 0.194 172 E C 2.186 178.851 176.600 0.108 0.000 0.988 172 E CA 1.039 57.607 56.400 0.279 0.000 0.811 172 E CB -1.255 28.629 29.700 0.308 0.000 0.746 172 E HN 0.320 nan 8.360 nan 0.000 0.466 173 I N 0.250 120.780 120.570 -0.068 0.000 2.353 173 I HA -0.201 3.970 4.170 0.002 0.000 0.248 173 I C 2.125 178.240 176.117 -0.003 0.000 1.119 173 I CA 0.436 61.670 61.300 -0.110 0.000 1.417 173 I CB -0.067 37.709 38.000 -0.373 0.000 1.078 173 I HN 0.056 nan 8.210 nan 0.000 0.421 174 L N -0.012 121.202 121.223 -0.016 0.000 2.291 174 L HA -0.049 4.292 4.340 0.002 0.000 0.214 174 L C 1.897 178.806 176.870 0.066 0.000 1.120 174 L CA 1.563 56.405 54.840 0.003 0.000 0.799 174 L CB -0.508 41.522 42.059 -0.048 0.000 0.925 174 L HN 0.217 nan 8.230 nan 0.000 0.446 175 L N -1.387 119.907 121.223 0.117 0.000 2.611 175 L HA 0.250 4.592 4.340 0.002 0.000 0.229 175 L C 1.341 178.284 176.870 0.122 0.000 1.137 175 L CA 0.564 55.499 54.840 0.159 0.000 0.901 175 L CB -0.226 41.941 42.059 0.181 0.000 1.098 175 L HN 0.449 nan 8.230 nan 0.000 0.456 176 G N -0.769 108.095 108.800 0.107 0.000 2.176 176 G HA2 -0.289 3.672 3.960 0.002 0.000 0.232 176 G HA3 -0.289 3.672 3.960 0.002 0.000 0.232 176 G C 0.373 175.333 174.900 0.100 0.000 0.986 176 G CA -0.033 45.122 45.100 0.092 0.000 0.643 176 G HN 0.315 nan 8.290 nan 0.000 0.522 177 C N 1.101 120.489 119.300 0.147 0.000 2.634 177 C HA 0.509 4.971 4.460 0.002 0.000 0.418 177 C C 1.982 177.065 174.990 0.156 0.000 1.373 177 C CA 0.933 60.051 59.018 0.168 0.000 1.756 177 C CB 0.215 28.100 27.740 0.241 0.000 2.589 177 C HN 0.532 nan 8.230 nan 0.000 0.602 178 K N 2.750 123.075 120.400 -0.125 0.000 2.276 178 K HA 0.075 4.396 4.320 0.002 0.000 0.198 178 K C -0.455 175.621 176.600 -0.872 0.000 1.052 178 K CA 0.891 56.849 56.287 -0.547 0.000 0.984 178 K CB 0.193 32.192 32.500 -0.835 0.000 0.836 178 K HN 0.721 nan 8.250 nan 0.000 0.490 179 Y N 1.410 121.672 120.300 -0.063 0.000 2.907 179 Y HA 0.181 4.732 4.550 0.002 0.000 0.332 179 Y C -0.427 175.525 175.900 0.086 0.000 1.211 179 Y CA -1.342 56.721 58.100 -0.060 0.000 1.387 179 Y CB -0.527 37.928 38.460 -0.009 0.000 1.396 179 Y HN -0.098 nan 8.280 nan 0.000 0.519 180 Y N 0.091 120.443 120.300 0.087 0.000 2.578 180 Y HA 0.128 4.679 4.550 0.002 0.000 0.339 180 Y C 1.077 177.026 175.900 0.081 0.000 1.231 180 Y CA -0.799 57.349 58.100 0.079 0.000 1.461 180 Y CB 0.482 38.979 38.460 0.061 0.000 1.323 180 Y HN 0.331 nan 8.280 nan 0.000 0.590 181 S N -0.146 115.698 115.700 0.240 0.000 2.722 181 S HA 0.257 4.728 4.470 0.002 0.000 0.292 181 S C 1.195 175.827 174.600 0.052 0.000 1.135 181 S CA -0.115 58.155 58.200 0.115 0.000 1.003 181 S CB 0.779 64.032 63.200 0.089 0.000 1.067 181 S HN 0.788 nan 8.310 nan 0.000 0.546 182 T N 0.798 115.292 114.554 -0.100 0.000 2.849 182 T HA -0.076 4.275 4.350 0.002 0.000 0.270 182 T C 1.875 176.488 174.700 -0.145 0.000 1.066 182 T CA 1.276 63.146 62.100 -0.384 0.000 1.130 182 T CB -0.907 67.367 68.868 -0.989 0.000 0.864 182 T HN 0.785 nan 8.240 nan 0.000 0.481 183 A N 1.804 124.608 122.820 -0.026 0.000 2.139 183 A HA 0.008 4.329 4.320 0.002 0.000 0.221 183 A C 2.659 180.316 177.584 0.122 0.000 1.159 183 A CA 1.723 53.803 52.037 0.072 0.000 0.662 183 A CB -1.167 17.873 19.000 0.066 0.000 0.796 183 A HN 0.846 nan 8.150 nan 0.000 0.463 184 V N -2.306 117.665 119.914 0.095 0.000 2.515 184 V HA -0.190 3.931 4.120 0.002 0.000 0.250 184 V C 1.729 177.939 176.094 0.194 0.000 1.058 184 V CA 2.190 64.541 62.300 0.085 0.000 1.064 184 V CB -0.772 31.028 31.823 -0.038 0.000 0.675 184 V HN 0.382 nan 8.190 nan 0.000 0.461 185 D N 0.948 121.478 120.400 0.215 0.000 2.097 185 D HA -0.064 4.578 4.640 0.002 0.000 0.197 185 D C 2.259 178.695 176.300 0.228 0.000 0.984 185 D CA 1.558 55.704 54.000 0.244 0.000 0.826 185 D CB -0.201 40.807 40.800 0.347 0.000 0.973 185 D HN 0.396 nan 8.370 nan 0.000 0.460 186 I N 0.528 121.244 120.570 0.244 0.000 2.335 186 I HA -0.231 3.940 4.170 0.002 0.000 0.251 186 I C 2.330 178.579 176.117 0.220 0.000 1.129 186 I CA 0.799 62.223 61.300 0.207 0.000 1.402 186 I CB -0.880 37.236 38.000 0.195 0.000 1.069 186 I HN 0.304 nan 8.210 nan 0.000 0.424 187 W N 1.996 123.345 121.300 0.082 0.000 2.379 187 W HA -0.172 4.489 4.660 0.003 0.000 0.307 187 W C 2.512 179.106 176.519 0.126 0.000 1.200 187 W CA 1.521 58.918 57.345 0.086 0.000 1.297 187 W CB -0.297 29.201 29.460 0.064 0.000 1.140 187 W HN 0.064 nan 8.180 nan 0.000 0.507 188 S N 1.409 117.333 115.700 0.374 0.000 2.370 188 S HA -0.231 4.240 4.470 0.002 0.000 0.226 188 S C 1.705 176.384 174.600 0.132 0.000 1.033 188 S CA 1.604 59.977 58.200 0.287 0.000 1.011 188 S CB -0.786 62.550 63.200 0.226 0.000 0.852 188 S HN 0.219 nan 8.310 nan 0.000 0.457 189 L N 1.933 123.205 121.223 0.083 0.000 2.093 189 L HA 0.085 4.426 4.340 0.002 0.000 0.208 189 L C 2.286 179.198 176.870 0.070 0.000 1.085 189 L CA 1.780 56.646 54.840 0.044 0.000 0.755 189 L CB -1.376 40.704 42.059 0.034 0.000 0.904 189 L HN 0.309 nan 8.230 nan 0.000 0.435 190 G N -1.313 107.504 108.800 0.027 0.000 2.440 190 G HA2 -0.290 3.671 3.960 0.002 0.000 0.218 190 G HA3 -0.290 3.671 3.960 0.002 0.000 0.218 190 G C 1.621 176.460 174.900 -0.102 0.000 1.154 190 G CA 1.065 46.151 45.100 -0.024 0.000 0.767 190 G HN 0.517 nan 8.290 nan 0.000 0.552 191 C N 0.118 119.320 119.300 -0.164 0.000 2.435 191 C HA 0.110 4.571 4.460 0.002 0.000 0.279 191 C C 2.822 177.843 174.990 0.051 0.000 1.321 191 C CA 0.304 59.240 59.018 -0.136 0.000 1.752 191 C CB -0.900 26.845 27.740 0.009 0.000 1.959 191 C HN 0.471 nan 8.230 nan 0.000 0.500 192 I N -0.104 120.557 120.570 0.151 0.000 2.286 192 I HA -0.156 4.015 4.170 0.002 0.000 0.245 192 I C 2.425 178.637 176.117 0.159 0.000 1.104 192 I CA 1.224 62.612 61.300 0.147 0.000 1.397 192 I CB -0.492 37.525 38.000 0.027 0.000 1.072 192 I HN 0.240 nan 8.210 nan 0.000 0.417 193 F N 2.300 122.227 119.950 -0.038 0.000 2.069 193 F HA -0.248 4.280 4.527 0.001 0.000 0.298 193 F C 2.447 178.191 175.800 -0.094 0.000 1.113 193 F CA 1.543 59.518 58.000 -0.042 0.000 1.214 193 F CB -0.921 38.041 39.000 -0.064 0.000 0.978 193 F HN 0.043 nan 8.300 nan 0.000 0.474 194 A N -0.442 122.264 122.820 -0.190 0.000 2.070 194 A HA -0.196 4.125 4.320 0.002 0.000 0.220 194 A C 2.231 179.667 177.584 -0.248 0.000 1.159 194 A CA 1.565 53.364 52.037 -0.396 0.000 0.656 194 A CB -0.886 17.808 19.000 -0.509 0.000 0.800 194 A HN 0.593 nan 8.150 nan 0.000 0.453 195 E N -0.590 119.543 120.200 -0.111 0.000 2.112 195 E HA -0.090 4.261 4.350 0.002 0.000 0.190 195 E C 2.004 178.589 176.600 -0.025 0.000 0.979 195 E CA 0.907 57.270 56.400 -0.063 0.000 0.814 195 E CB -0.169 29.562 29.700 0.051 0.000 0.762 195 E HN 0.651 nan 8.360 nan 0.000 0.460 196 M N -0.027 119.595 119.600 0.038 0.000 2.132 196 M HA -0.141 4.341 4.480 0.002 0.000 0.263 196 M C 2.277 178.587 176.300 0.016 0.000 1.065 196 M CA 0.946 56.277 55.300 0.052 0.000 1.122 196 M CB -0.015 32.668 32.600 0.138 0.000 1.365 196 M HN 0.078 nan 8.290 nan 0.000 0.411 197 V N 0.295 120.210 119.914 0.001 0.000 2.307 197 V HA -0.205 3.916 4.120 0.002 0.000 0.245 197 V C 2.506 178.542 176.094 -0.095 0.000 1.045 197 V CA 2.329 64.600 62.300 -0.047 0.000 1.024 197 V CB -0.839 30.902 31.823 -0.138 0.000 0.651 197 V HN 0.639 nan 8.190 nan 0.000 0.449 198 T N -3.151 111.321 114.554 -0.137 0.000 3.086 198 T HA 0.083 4.434 4.350 0.002 0.000 0.250 198 T C 1.022 175.652 174.700 -0.116 0.000 1.074 198 T CA -0.007 62.006 62.100 -0.145 0.000 0.988 198 T CB -0.137 68.609 68.868 -0.203 0.000 0.988 198 T HN 0.505 nan 8.240 nan 0.000 0.530 199 R N -0.366 120.079 120.500 -0.091 0.000 3.758 199 R HA -0.161 4.180 4.340 0.002 0.000 0.299 199 R C -0.194 176.059 176.300 -0.079 0.000 1.182 199 R CA 0.748 56.805 56.100 -0.071 0.000 0.809 199 R CB -1.660 28.601 30.300 -0.064 0.000 1.249 199 R HN 0.411 nan 8.270 nan 0.000 0.497 200 R N 0.368 120.798 120.500 -0.116 0.000 2.604 200 R HA 0.554 4.895 4.340 0.002 0.000 0.281 200 R C -1.190 174.985 176.300 -0.209 0.000 1.020 200 R CA 0.032 56.042 56.100 -0.150 0.000 0.899 200 R CB 1.511 31.709 30.300 -0.170 0.000 1.205 200 R HN 0.215 nan 8.270 nan 0.000 0.450 201 A N 5.034 127.699 122.820 -0.259 0.000 2.522 201 A HA 0.152 4.473 4.320 0.002 0.000 0.256 201 A C 1.197 178.471 177.584 -0.516 0.000 1.086 201 A CA -0.202 51.603 52.037 -0.387 0.000 0.763 201 A CB -0.070 18.519 19.000 -0.685 0.000 1.024 201 A HN 0.936 nan 8.150 nan 0.000 0.502 202 L N 1.612 122.501 121.223 -0.557 0.000 1.944 202 L HA -0.136 4.206 4.340 0.002 0.000 0.218 202 L C 0.238 176.576 176.870 -0.886 0.000 1.075 202 L CA 1.638 55.981 54.840 -0.827 0.000 0.767 202 L CB -0.208 41.197 42.059 -1.089 0.000 0.890 202 L HN 0.754 nan 8.230 nan 0.000 0.434 203 F N 0.208 119.902 119.950 -0.426 0.000 2.371 203 F HA 0.298 4.827 4.527 0.003 0.000 0.343 203 F C -1.952 173.463 175.800 -0.642 0.000 1.150 203 F CA -3.022 54.742 58.000 -0.394 0.000 1.220 203 F CB 0.085 38.966 39.000 -0.200 0.000 1.475 203 F HN 0.002 nan 8.300 nan 0.000 0.521 204 P HA 0.173 nan 4.420 nan 0.000 0.219 204 P C 0.519 177.546 177.300 -0.456 0.000 1.832 204 P CA 0.165 62.472 63.100 -1.321 0.000 1.014 204 P CB 0.457 31.396 31.700 -1.269 0.000 1.939 205 G N 1.781 110.487 108.800 -0.156 0.000 2.503 205 G HA2 0.244 4.205 3.960 0.002 0.000 0.257 205 G HA3 0.244 4.205 3.960 0.002 0.000 0.257 205 G C 0.243 175.255 174.900 0.186 0.000 1.214 205 G CA -0.426 44.687 45.100 0.021 0.000 0.839 205 G HN 0.313 nan 8.290 nan 0.000 0.559 206 D N -1.506 118.962 120.400 0.113 0.000 2.670 206 D HA 0.238 4.879 4.640 0.002 0.000 0.255 206 D C 0.249 176.580 176.300 0.052 0.000 1.286 206 D CA -0.117 53.958 54.000 0.125 0.000 0.830 206 D CB -0.141 40.727 40.800 0.114 0.000 1.065 206 D HN 0.511 nan 8.370 nan 0.000 0.486 207 S N -1.992 113.723 115.700 0.024 0.000 2.683 207 S HA 0.116 4.588 4.470 0.002 0.000 0.278 207 S C 0.513 175.081 174.600 -0.053 0.000 1.059 207 S CA -0.878 57.312 58.200 -0.017 0.000 0.847 207 S CB 0.881 64.061 63.200 -0.032 0.000 1.078 207 S HN -0.092 nan 8.310 nan 0.000 0.456 208 E N 0.199 120.363 120.200 -0.060 0.000 2.147 208 E HA -0.158 4.194 4.350 0.002 0.000 0.199 208 E C 1.276 177.772 176.600 -0.173 0.000 1.005 208 E CA 1.480 57.829 56.400 -0.085 0.000 0.810 208 E CB -0.107 29.558 29.700 -0.057 0.000 0.736 208 E HN 0.566 nan 8.360 nan 0.000 0.460 209 I N 0.908 121.346 120.570 -0.221 0.000 2.703 209 I HA -0.144 4.027 4.170 0.002 0.000 0.259 209 I C 1.879 177.674 176.117 -0.537 0.000 1.151 209 I CA 1.041 62.085 61.300 -0.425 0.000 1.470 209 I CB -0.252 37.514 38.000 -0.389 0.000 1.112 209 I HN -0.006 nan 8.210 nan 0.000 0.437 210 D N 0.100 120.327 120.400 -0.288 0.000 2.178 210 D HA -0.273 4.368 4.640 0.002 0.000 0.202 210 D C 2.084 178.285 176.300 -0.166 0.000 0.974 210 D CA 1.097 54.990 54.000 -0.180 0.000 0.841 210 D CB 0.223 40.980 40.800 -0.073 0.000 0.953 210 D HN 0.144 nan 8.370 nan 0.000 0.478 211 Q N -0.217 119.485 119.800 -0.162 0.000 2.050 211 Q HA -0.087 4.254 4.340 0.002 0.000 0.202 211 Q C 1.955 177.793 176.000 -0.270 0.000 0.980 211 Q CA 1.129 56.850 55.803 -0.137 0.000 0.840 211 Q CB -0.615 28.080 28.738 -0.071 0.000 0.898 211 Q HN 0.355 nan 8.270 nan 0.000 0.424 212 L N -0.486 120.503 121.223 -0.390 0.000 2.046 212 L HA -0.092 4.249 4.340 0.002 0.000 0.208 212 L C 1.877 178.278 176.870 -0.781 0.000 1.077 212 L CA 1.598 56.044 54.840 -0.656 0.000 0.747 212 L CB -0.680 40.947 42.059 -0.719 0.000 0.896 212 L HN 0.273 nan 8.230 nan 0.000 0.432 213 F N -0.267 119.323 119.950 -0.600 0.000 2.365 213 F HA -0.066 4.462 4.527 0.002 0.000 0.300 213 F C 2.543 178.061 175.800 -0.469 0.000 1.090 213 F CA 0.732 58.490 58.000 -0.403 0.000 1.408 213 F CB -0.875 38.095 39.000 -0.050 0.000 1.060 213 F HN 0.143 nan 8.300 nan 0.000 0.534 214 R N -0.120 120.259 120.500 -0.202 0.000 2.093 214 R HA -0.027 4.314 4.340 0.002 0.000 0.224 214 R C 2.253 178.416 176.300 -0.229 0.000 1.101 214 R CA 0.978 56.967 56.100 -0.186 0.000 0.979 214 R CB -0.252 30.007 30.300 -0.069 0.000 0.877 214 R HN 0.238 nan 8.270 nan 0.000 0.441 215 I N 0.112 120.391 120.570 -0.485 0.000 2.202 215 I HA -0.249 3.922 4.170 0.002 0.000 0.242 215 I C 1.737 177.893 176.117 0.066 0.000 1.091 215 I CA 1.089 61.975 61.300 -0.689 0.000 1.368 215 I CB -0.276 37.379 38.000 -0.577 0.000 1.058 215 I HN 0.046 nan 8.210 nan 0.000 0.410 216 F N 1.513 121.474 119.950 0.017 0.000 2.161 216 F HA -0.164 4.364 4.527 0.002 0.000 0.300 216 F C 2.692 178.501 175.800 0.016 0.000 1.089 216 F CA 1.258 59.379 58.000 0.202 0.000 1.282 216 F CB -1.196 38.046 39.000 0.404 0.000 1.010 216 F HN 0.037 nan 8.300 nan 0.000 0.485 217 R N -0.810 119.551 120.500 -0.232 0.000 2.115 217 R HA -0.093 4.248 4.340 0.002 0.000 0.230 217 R C 2.047 178.284 176.300 -0.105 0.000 1.111 217 R CA 1.758 57.563 56.100 -0.492 0.000 0.976 217 R CB -0.555 29.271 30.300 -0.789 0.000 0.870 217 R HN 0.227 nan 8.270 nan 0.000 0.445 218 T N 0.787 115.375 114.554 0.056 0.000 2.866 218 T HA 0.085 4.436 4.350 0.002 0.000 0.250 218 T C 1.588 176.415 174.700 0.213 0.000 1.033 218 T CA 0.679 62.865 62.100 0.144 0.000 1.145 218 T CB 0.117 69.168 68.868 0.304 0.000 0.866 218 T HN 0.091 nan 8.240 nan 0.000 0.434 219 L N 0.838 122.232 121.223 0.286 0.000 2.592 219 L HA 0.363 4.704 4.340 0.002 0.000 0.227 219 L C 1.140 178.265 176.870 0.426 0.000 1.127 219 L CA -0.334 54.703 54.840 0.328 0.000 0.884 219 L CB -0.749 41.434 42.059 0.207 0.000 1.065 219 L HN 0.424 nan 8.230 nan 0.000 0.457 220 G N 0.373 109.401 108.800 0.380 0.000 2.728 220 G HA2 -0.213 3.748 3.960 0.002 0.000 0.686 220 G HA3 -0.213 3.748 3.960 0.002 0.000 0.686 220 G C -0.147 174.937 174.900 0.308 0.000 1.337 220 G CA -0.700 44.610 45.100 0.350 0.000 0.861 220 G HN 0.026 nan 8.290 nan 0.000 0.597 221 T N 5.174 119.812 114.554 0.140 0.000 2.829 221 T HA 0.421 4.772 4.350 0.002 0.000 0.293 221 T C -0.845 173.644 174.700 -0.352 0.000 0.970 221 T CA 0.412 62.323 62.100 -0.315 0.000 1.168 221 T CB 0.984 69.712 68.868 -0.233 0.000 0.911 221 T HN 0.701 nan 8.240 nan 0.000 0.535 222 P HA 0.300 nan 4.420 nan 0.000 0.272 222 P C -0.874 176.276 177.300 -0.250 0.000 1.254 222 P CA -0.284 62.507 63.100 -0.515 0.000 0.795 222 P CB 0.665 31.905 31.700 -0.766 0.000 1.022 223 D N -2.684 117.626 120.400 -0.150 0.000 2.713 223 D HA 0.124 4.765 4.640 0.002 0.000 0.306 223 D C 0.676 176.920 176.300 -0.094 0.000 1.299 223 D CA -0.617 53.305 54.000 -0.130 0.000 0.823 223 D CB -0.134 40.620 40.800 -0.075 0.000 1.353 223 D HN 0.083 nan 8.370 nan 0.000 0.447 224 E N -0.300 119.832 120.200 -0.114 0.000 2.219 224 E HA -0.096 4.255 4.350 0.002 0.000 0.198 224 E C 1.908 178.499 176.600 -0.014 0.000 0.998 224 E CA 0.867 57.219 56.400 -0.080 0.000 0.818 224 E CB -0.139 29.508 29.700 -0.087 0.000 0.741 224 E HN 0.404 nan 8.360 nan 0.000 0.477 225 V N 0.956 120.867 119.914 -0.005 0.000 2.273 225 V HA -0.182 3.939 4.120 0.002 0.000 0.242 225 V C 2.614 178.732 176.094 0.040 0.000 1.035 225 V CA 1.672 63.980 62.300 0.013 0.000 1.013 225 V CB -0.718 31.110 31.823 0.008 0.000 0.652 225 V HN 0.220 nan 8.190 nan 0.000 0.452 226 V N -4.397 115.552 119.914 0.058 0.000 2.871 226 V HA -0.015 4.106 4.120 0.002 0.000 0.256 226 V C 0.796 176.996 176.094 0.176 0.000 1.082 226 V CA 0.743 63.100 62.300 0.095 0.000 1.105 226 V CB -0.237 31.658 31.823 0.121 0.000 0.713 226 V HN 0.608 nan 8.190 nan 0.000 0.473 227 W N 3.107 124.369 121.300 -0.063 0.000 2.258 227 W HA 0.524 5.186 4.660 0.002 0.000 0.287 227 W C -3.221 173.252 176.519 -0.078 0.000 1.024 227 W CA -3.110 54.202 57.345 -0.056 0.000 1.377 227 W CB 1.088 30.498 29.460 -0.083 0.000 1.351 227 W HN 0.066 nan 8.180 nan 0.000 0.334 228 P HA 0.248 nan 4.420 nan 0.000 0.264 228 P C 0.881 178.187 177.300 0.010 0.000 1.229 228 P CA 1.551 64.688 63.100 0.062 0.000 0.780 228 P CB 0.784 32.522 31.700 0.063 0.000 0.808 229 G N 2.360 111.069 108.800 -0.152 0.000 2.336 229 G HA2 -0.281 3.680 3.960 0.002 0.000 0.194 229 G HA3 -0.281 3.680 3.960 0.002 0.000 0.194 229 G C 0.867 175.502 174.900 -0.442 0.000 0.999 229 G CA 0.073 45.047 45.100 -0.209 0.000 0.669 229 G HN 0.418 nan 8.290 nan 0.000 0.482 230 V N 2.237 121.700 119.914 -0.751 0.000 2.324 230 V HA -0.171 3.950 4.120 0.002 0.000 0.250 230 V C 3.044 178.586 176.094 -0.920 0.000 1.060 230 V CA 4.149 65.791 62.300 -1.097 0.000 1.042 230 V CB -0.550 30.493 31.823 -1.301 0.000 0.650 230 V HN 1.093 nan 8.190 nan 0.000 0.450 231 T N -2.042 111.970 114.554 -0.904 0.000 3.113 231 T HA -0.046 4.305 4.350 0.002 0.000 0.263 231 T C 1.302 175.748 174.700 -0.423 0.000 1.143 231 T CA 1.056 62.505 62.100 -1.084 0.000 1.090 231 T CB -0.406 68.023 68.868 -0.731 0.000 0.922 231 T HN 0.722 nan 8.240 nan 0.000 0.521 232 S N 0.092 115.606 115.700 -0.310 0.000 2.575 232 S HA 0.438 4.909 4.470 0.002 0.000 0.237 232 S C 0.505 175.045 174.600 -0.100 0.000 0.975 232 S CA -0.870 57.243 58.200 -0.144 0.000 0.960 232 S CB -0.345 62.786 63.200 -0.116 0.000 0.822 232 S HN 0.242 nan 8.310 nan 0.000 0.472 233 M N 1.961 121.485 119.600 -0.127 0.000 2.255 233 M HA 0.332 4.813 4.480 0.002 0.000 0.336 233 M C -1.627 174.692 176.300 0.031 0.000 1.135 233 M CA -2.036 53.232 55.300 -0.054 0.000 1.145 233 M CB 0.156 32.698 32.600 -0.097 0.000 1.473 233 M HN -0.064 nan 8.290 nan 0.000 0.462 234 P HA -0.185 nan 4.420 nan 0.000 0.214 234 P C 0.308 177.644 177.300 0.061 0.000 1.169 234 P CA 1.585 64.714 63.100 0.048 0.000 0.908 234 P CB 0.183 31.913 31.700 0.049 0.000 0.791 235 D N -3.088 117.369 120.400 0.095 0.000 2.325 235 D HA 0.006 4.647 4.640 0.002 0.000 0.225 235 D C 0.253 176.634 176.300 0.135 0.000 1.096 235 D CA -0.111 53.952 54.000 0.105 0.000 0.844 235 D CB -0.506 40.370 40.800 0.126 0.000 0.925 235 D HN 0.234 nan 8.370 nan 0.000 0.513 236 Y N 1.870 122.170 120.300 0.000 0.000 2.425 236 Y HA 0.173 4.725 4.550 0.002 0.000 0.331 236 Y C -0.154 175.529 175.900 -0.362 0.000 1.157 236 Y CA 0.021 58.069 58.100 -0.088 0.000 1.372 236 Y CB 0.459 38.870 38.460 -0.083 0.000 1.253 236 Y HN -0.379 nan 8.280 nan 0.000 0.536 237 K N 7.790 127.181 120.400 -1.681 0.000 2.426 237 K HA 0.352 4.673 4.320 0.002 0.000 0.254 237 K C -2.217 173.516 176.600 -1.445 0.000 0.936 237 K CA -1.977 53.552 56.287 -1.263 0.000 0.801 237 K CB 1.983 33.905 32.500 -0.964 0.000 1.139 237 K HN 0.294 nan 8.250 nan 0.000 0.424 238 P HA -0.174 nan 4.420 nan 0.000 0.221 238 P C 0.342 177.444 177.300 -0.329 0.000 1.145 238 P CA 1.025 63.887 63.100 -0.396 0.000 0.795 238 P CB 0.276 31.879 31.700 -0.161 0.000 0.775 239 S N -2.525 112.960 115.700 -0.358 0.000 2.607 239 S HA 0.018 4.489 4.470 0.002 0.000 0.224 239 S C 0.530 175.085 174.600 -0.074 0.000 0.969 239 S CA -0.219 57.869 58.200 -0.187 0.000 0.927 239 S CB -1.080 62.041 63.200 -0.132 0.000 0.772 239 S HN -0.135 nan 8.310 nan 0.000 0.533 240 F N 4.550 124.400 119.950 -0.167 0.000 2.578 240 F HA 0.309 4.837 4.527 0.002 0.000 0.381 240 F C -1.627 173.982 175.800 -0.318 0.000 1.069 240 F CA -2.908 55.022 58.000 -0.117 0.000 1.231 240 F CB -0.379 38.615 39.000 -0.010 0.000 1.086 240 F HN 0.123 nan 8.300 nan 0.000 0.564 241 P HA 0.003 nan 4.420 nan 0.000 0.269 241 P C -0.520 176.299 177.300 -0.803 0.000 1.209 241 P CA -0.209 62.454 63.100 -0.729 0.000 0.776 241 P CB 0.758 31.745 31.700 -1.189 0.000 0.876 242 K N 2.593 122.643 120.400 -0.583 0.000 2.227 242 K HA 0.257 4.578 4.320 0.002 0.000 0.280 242 K C -0.439 175.934 176.600 -0.379 0.000 1.041 242 K CA -0.045 56.024 56.287 -0.364 0.000 0.905 242 K CB 0.876 33.264 32.500 -0.186 0.000 1.068 242 K HN 0.540 nan 8.250 nan 0.000 0.470 243 W N 0.560 121.843 121.300 -0.028 0.000 2.844 243 W HA 0.437 5.098 4.660 0.003 0.000 0.340 243 W C -0.202 176.336 176.519 0.031 0.000 1.093 243 W CA -1.083 56.267 57.345 0.009 0.000 1.212 243 W CB 1.791 31.275 29.460 0.039 0.000 1.422 243 W HN 0.493 nan 8.180 nan 0.000 0.515 244 A N 2.614 125.616 122.820 0.303 0.000 2.304 244 A HA 0.592 4.913 4.320 0.002 0.000 0.301 244 A C 0.116 177.817 177.584 0.195 0.000 1.132 244 A CA -0.649 51.505 52.037 0.194 0.000 0.819 244 A CB 0.639 19.724 19.000 0.141 0.000 1.094 244 A HN 0.652 nan 8.150 nan 0.000 0.492 245 R N 1.027 121.633 120.500 0.176 0.000 2.543 245 R HA 0.183 4.524 4.340 0.002 0.000 0.277 245 R C -0.388 175.999 176.300 0.145 0.000 1.074 245 R CA -0.181 56.031 56.100 0.186 0.000 1.076 245 R CB 0.355 30.766 30.300 0.184 0.000 0.993 245 R HN 0.769 nan 8.270 nan 0.000 0.459 246 Q N 1.436 121.324 119.800 0.145 0.000 2.180 246 Q HA 0.120 4.462 4.340 0.002 0.000 0.241 246 Q C -0.857 175.223 176.000 0.133 0.000 0.970 246 Q CA -0.439 55.427 55.803 0.105 0.000 0.919 246 Q CB 1.088 29.862 28.738 0.059 0.000 1.222 246 Q HN 0.576 nan 8.270 nan 0.000 0.482 247 D N 0.250 120.706 120.400 0.094 0.000 2.312 247 D HA 0.041 4.682 4.640 0.002 0.000 0.252 247 D C 0.342 176.723 176.300 0.135 0.000 1.150 247 D CA -0.209 53.858 54.000 0.111 0.000 0.870 247 D CB 0.345 41.181 40.800 0.060 0.000 1.153 247 D HN 0.281 nan 8.370 nan 0.000 0.457 248 F N 2.150 122.066 119.950 -0.056 0.000 2.307 248 F HA -0.199 4.329 4.527 0.002 0.000 0.301 248 F C 2.588 178.321 175.800 -0.112 0.000 1.076 248 F CA 1.387 59.328 58.000 -0.099 0.000 1.383 248 F CB -0.329 38.606 39.000 -0.109 0.000 1.055 248 F HN 0.464 nan 8.300 nan 0.000 0.526 249 S N -0.777 114.960 115.700 0.062 0.000 2.406 249 S HA -0.196 4.275 4.470 0.002 0.000 0.228 249 S C 2.134 176.695 174.600 -0.065 0.000 1.020 249 S CA 1.014 59.207 58.200 -0.011 0.000 0.965 249 S CB -0.469 62.734 63.200 0.005 0.000 0.798 249 S HN 0.453 nan 8.310 nan 0.000 0.488 250 K N 0.795 121.156 120.400 -0.064 0.000 2.243 250 K HA 0.100 4.421 4.320 0.002 0.000 0.201 250 K C 1.825 178.332 176.600 -0.155 0.000 1.051 250 K CA 0.839 57.073 56.287 -0.088 0.000 0.970 250 K CB -0.089 32.375 32.500 -0.059 0.000 0.755 250 K HN 0.360 nan 8.250 nan 0.000 0.465 251 V N 1.163 120.945 119.914 -0.220 0.000 2.346 251 V HA -0.121 4.000 4.120 0.002 0.000 0.244 251 V C 1.412 177.261 176.094 -0.407 0.000 1.037 251 V CA 1.403 63.489 62.300 -0.356 0.000 1.029 251 V CB 0.454 31.962 31.823 -0.526 0.000 0.663 251 V HN 0.302 nan 8.190 nan 0.000 0.454 252 V N -1.020 118.646 119.914 -0.414 0.000 2.446 252 V HA 0.485 4.606 4.120 0.002 0.000 0.257 252 V C -2.564 173.379 176.094 -0.252 0.000 1.036 252 V CA -1.918 60.153 62.300 -0.381 0.000 1.196 252 V CB 0.200 31.714 31.823 -0.516 0.000 1.446 252 V HN 0.293 nan 8.190 nan 0.000 0.558 253 P HA 0.442 nan 4.420 nan 0.000 0.284 253 P C -2.569 174.657 177.300 -0.123 0.000 1.253 253 P CA -1.457 61.565 63.100 -0.129 0.000 0.800 253 P CB 1.619 33.256 31.700 -0.104 0.000 0.961 254 P HA 0.244 nan 4.420 nan 0.000 0.215 254 P C -0.554 176.717 177.300 -0.049 0.000 1.872 254 P CA -0.601 62.462 63.100 -0.062 0.000 0.996 254 P CB 0.123 31.798 31.700 -0.041 0.000 1.772 255 L N 2.822 123.994 121.223 -0.086 0.000 2.367 255 L HA 0.174 4.515 4.340 0.002 0.000 0.275 255 L C 0.600 177.455 176.870 -0.025 0.000 1.129 255 L CA 0.095 54.894 54.840 -0.068 0.000 0.839 255 L CB 0.116 42.053 42.059 -0.204 0.000 1.133 255 L HN 0.187 nan 8.230 nan 0.000 0.453 256 D N 1.863 122.289 120.400 0.044 0.000 2.369 256 D HA -0.027 4.614 4.640 0.002 0.000 0.241 256 D C 0.851 177.171 176.300 0.033 0.000 1.271 256 D CA -0.192 53.840 54.000 0.053 0.000 0.942 256 D CB 0.491 41.352 40.800 0.100 0.000 1.129 256 D HN 0.553 nan 8.370 nan 0.000 0.476 257 E N -0.502 119.722 120.200 0.039 0.000 2.118 257 E HA -0.210 4.141 4.350 0.002 0.000 0.195 257 E C 1.177 177.805 176.600 0.046 0.000 0.992 257 E CA 1.451 57.870 56.400 0.031 0.000 0.804 257 E CB -0.297 29.422 29.700 0.031 0.000 0.741 257 E HN 0.468 nan 8.360 nan 0.000 0.458 258 D N -1.074 119.389 120.400 0.105 0.000 2.117 258 D HA -0.096 4.545 4.640 0.002 0.000 0.197 258 D C 1.777 178.059 176.300 -0.029 0.000 0.987 258 D CA 1.437 55.548 54.000 0.185 0.000 0.829 258 D CB -0.499 40.502 40.800 0.335 0.000 0.961 258 D HN 0.367 nan 8.370 nan 0.000 0.460 259 G N 0.601 109.257 108.800 -0.241 0.000 2.404 259 G HA2 -0.218 3.743 3.960 0.002 0.000 0.214 259 G HA3 -0.218 3.743 3.960 0.002 0.000 0.214 259 G C 1.695 176.355 174.900 -0.400 0.000 1.189 259 G CA 0.090 44.734 45.100 -0.761 0.000 0.789 259 G HN 0.181 nan 8.290 nan 0.000 0.533 260 R N 0.352 120.728 120.500 -0.207 0.000 2.159 260 R HA -0.073 4.268 4.340 0.002 0.000 0.237 260 R C 2.820 179.085 176.300 -0.058 0.000 1.131 260 R CA 1.269 57.334 56.100 -0.058 0.000 0.982 260 R CB -0.284 30.035 30.300 0.032 0.000 0.868 260 R HN 0.417 nan 8.270 nan 0.000 0.453 261 S N 0.940 116.589 115.700 -0.085 0.000 2.338 261 S HA -0.118 4.353 4.470 0.002 0.000 0.218 261 S C 1.885 176.423 174.600 -0.104 0.000 1.032 261 S CA 1.026 59.198 58.200 -0.046 0.000 0.999 261 S CB -0.162 63.105 63.200 0.111 0.000 0.905 261 S HN 0.259 nan 8.310 nan 0.000 0.439 262 L N 1.484 122.541 121.223 -0.278 0.000 2.042 262 L HA 0.026 4.368 4.340 0.002 0.000 0.210 262 L C 2.177 178.930 176.870 -0.196 0.000 1.076 262 L CA 1.746 56.307 54.840 -0.465 0.000 0.749 262 L CB -0.802 40.743 42.059 -0.857 0.000 0.893 262 L HN 0.464 nan 8.230 nan 0.000 0.432 263 L N -0.514 120.631 121.223 -0.130 0.000 2.046 263 L HA -0.164 4.177 4.340 0.002 0.000 0.208 263 L C 2.724 179.583 176.870 -0.018 0.000 1.077 263 L CA 2.137 56.958 54.840 -0.032 0.000 0.747 263 L CB -0.909 41.074 42.059 -0.127 0.000 0.896 263 L HN 0.601 nan 8.230 nan 0.000 0.432 264 S N -1.698 113.888 115.700 -0.190 0.000 2.423 264 S HA -0.198 4.273 4.470 0.002 0.000 0.231 264 S C 1.809 176.032 174.600 -0.628 0.000 1.014 264 S CA 1.000 58.843 58.200 -0.594 0.000 0.965 264 S CB -0.576 62.018 63.200 -1.010 0.000 0.785 264 S HN 0.692 nan 8.310 nan 0.000 0.495 265 Q N -0.045 119.491 119.800 -0.439 0.000 2.378 265 Q HA 0.229 4.570 4.340 0.002 0.000 0.205 265 Q C 1.921 177.787 176.000 -0.224 0.000 0.954 265 Q CA 0.814 56.360 55.803 -0.428 0.000 0.901 265 Q CB -0.185 28.490 28.738 -0.105 0.000 0.981 265 Q HN 0.653 nan 8.270 nan 0.000 0.483 266 M N -0.563 118.952 119.600 -0.141 0.000 2.501 266 M HA 0.003 4.484 4.480 0.002 0.000 0.261 266 M C 0.584 176.879 176.300 -0.008 0.000 1.129 266 M CA 0.548 55.835 55.300 -0.021 0.000 1.126 266 M CB 0.477 33.077 32.600 0.000 0.000 1.359 266 M HN 0.086 nan 8.290 nan 0.000 0.471 267 L N -0.499 120.658 121.223 -0.109 0.000 2.741 267 L HA 0.177 4.518 4.340 0.002 0.000 0.237 267 L C 0.112 177.057 176.870 0.125 0.000 1.178 267 L CA 0.143 54.928 54.840 -0.092 0.000 0.973 267 L CB -0.863 41.089 42.059 -0.177 0.000 1.255 267 L HN 0.069 nan 8.230 nan 0.000 0.498 268 H N -1.186 117.940 119.070 0.094 0.000 2.929 268 H HA 0.002 4.560 4.556 0.002 0.000 0.317 268 H C 0.754 176.085 175.328 0.005 0.000 1.031 268 H CA 0.316 56.385 56.048 0.035 0.000 1.466 268 H CB 0.568 30.335 29.762 0.007 0.000 1.482 268 H HN 0.091 nan 8.280 nan 0.000 0.561 269 Y N 0.697 121.028 120.300 0.050 0.000 2.151 269 Y HA -0.223 4.328 4.550 0.002 0.000 0.284 269 Y C 1.418 176.642 175.900 -1.126 0.000 1.166 269 Y CA 1.654 59.508 58.100 -0.411 0.000 1.163 269 Y CB 0.034 38.374 38.460 -0.200 0.000 0.974 269 Y HN 0.559 nan 8.280 nan 0.000 0.511 270 D N 0.106 120.122 120.400 -0.641 0.000 2.339 270 D HA 0.045 4.686 4.640 0.002 0.000 0.256 270 D C -1.962 174.141 176.300 -0.328 0.000 1.214 270 D CA -2.095 51.457 54.000 -0.746 0.000 0.877 270 D CB 1.304 41.919 40.800 -0.309 0.000 1.111 270 D HN 0.010 nan 8.370 nan 0.000 0.478 271 P HA -0.119 nan 4.420 nan 0.000 0.217 271 P C 0.492 177.796 177.300 0.006 0.000 1.148 271 P CA 1.235 64.299 63.100 -0.060 0.000 0.828 271 P CB 0.240 31.955 31.700 0.025 0.000 0.783 272 N N -0.998 117.707 118.700 0.008 0.000 2.331 272 N HA -0.071 4.670 4.740 0.002 0.000 0.180 272 N C 1.366 176.893 175.510 0.029 0.000 1.019 272 N CA 0.822 53.891 53.050 0.032 0.000 0.881 272 N CB -0.223 38.293 38.487 0.047 0.000 0.972 272 N HN 0.183 nan 8.380 nan 0.000 0.435 273 K N 0.194 120.597 120.400 0.006 0.000 2.361 273 K HA 0.114 4.435 4.320 0.002 0.000 0.194 273 K C 0.361 177.044 176.600 0.139 0.000 1.032 273 K CA -0.156 56.143 56.287 0.020 0.000 1.048 273 K CB 0.459 32.890 32.500 -0.115 0.000 0.842 273 K HN 0.095 nan 8.250 nan 0.000 0.526 274 R N 1.829 122.408 120.500 0.131 0.000 2.590 274 R HA 0.126 4.467 4.340 0.002 0.000 0.274 274 R C -0.072 176.312 176.300 0.140 0.000 1.061 274 R CA -0.058 56.144 56.100 0.170 0.000 1.081 274 R CB 0.368 30.751 30.300 0.139 0.000 0.984 274 R HN 0.069 nan 8.270 nan 0.000 0.448 275 I N 2.887 123.537 120.570 0.133 0.000 2.634 275 I HA -0.027 4.144 4.170 0.002 0.000 0.284 275 I C 0.306 176.499 176.117 0.126 0.000 1.124 275 I CA 0.343 61.718 61.300 0.124 0.000 1.417 275 I CB 0.897 38.966 38.000 0.116 0.000 1.396 275 I HN 0.773 nan 8.210 nan 0.000 0.571 276 S N 5.699 121.474 115.700 0.124 0.000 2.632 276 S HA 0.409 4.880 4.470 0.002 0.000 0.267 276 S C 1.021 175.704 174.600 0.139 0.000 1.276 276 S CA -0.176 58.104 58.200 0.133 0.000 0.998 276 S CB 1.673 64.942 63.200 0.115 0.000 0.953 276 S HN 0.788 nan 8.310 nan 0.000 0.547 277 A N 1.208 124.120 122.820 0.152 0.000 1.930 277 A HA -0.023 4.299 4.320 0.002 0.000 0.217 277 A C 2.123 179.748 177.584 0.068 0.000 1.175 277 A CA 1.696 53.790 52.037 0.095 0.000 0.627 277 A CB -0.883 18.144 19.000 0.046 0.000 0.815 277 A HN 0.824 nan 8.150 nan 0.000 0.443 278 K N 0.034 120.481 120.400 0.079 0.000 2.025 278 K HA 0.048 4.369 4.320 0.002 0.000 0.207 278 K C 2.094 178.753 176.600 0.099 0.000 1.049 278 K CA 1.468 57.796 56.287 0.067 0.000 0.933 278 K CB -0.490 32.050 32.500 0.067 0.000 0.714 278 K HN 0.348 nan 8.250 nan 0.000 0.438 279 A N 0.492 123.382 122.820 0.117 0.000 1.873 279 A HA -0.045 4.276 4.320 0.002 0.000 0.215 279 A C 2.334 180.038 177.584 0.200 0.000 1.186 279 A CA 1.937 54.059 52.037 0.141 0.000 0.616 279 A CB -1.141 17.936 19.000 0.129 0.000 0.823 279 A HN 0.366 nan 8.150 nan 0.000 0.442 280 A N -0.337 122.607 122.820 0.206 0.000 2.032 280 A HA -0.118 4.203 4.320 0.002 0.000 0.221 280 A C 2.093 179.930 177.584 0.422 0.000 1.165 280 A CA 1.557 53.767 52.037 0.289 0.000 0.645 280 A CB -0.649 18.488 19.000 0.229 0.000 0.807 280 A HN 0.506 nan 8.150 nan 0.000 0.453 281 L N -1.494 119.890 121.223 0.268 0.000 2.201 281 L HA -0.143 4.198 4.340 0.002 0.000 0.212 281 L C 2.589 179.709 176.870 0.417 0.000 1.105 281 L CA 0.986 55.975 54.840 0.249 0.000 0.775 281 L CB -0.273 41.804 42.059 0.030 0.000 0.913 281 L HN 0.448 nan 8.230 nan 0.000 0.440 282 A N -2.487 120.532 122.820 0.331 0.000 2.345 282 A HA 0.002 4.323 4.320 0.002 0.000 0.225 282 A C 0.742 178.504 177.584 0.298 0.000 1.243 282 A CA -0.271 51.934 52.037 0.281 0.000 0.875 282 A CB -0.539 18.567 19.000 0.177 0.000 0.929 282 A HN 0.274 nan 8.150 nan 0.000 0.502 283 H N 1.503 120.743 119.070 0.284 0.000 2.815 283 H HA 0.078 4.635 4.556 0.002 0.000 0.350 283 H C -1.491 173.925 175.328 0.147 0.000 1.080 283 H CA -0.847 55.310 56.048 0.181 0.000 1.433 283 H CB 1.263 31.112 29.762 0.145 0.000 1.432 283 H HN 0.103 nan 8.280 nan 0.000 0.592 284 P HA -0.186 nan 4.420 nan 0.000 0.223 284 P C 1.336 178.743 177.300 0.179 0.000 1.144 284 P CA 0.827 63.966 63.100 0.065 0.000 0.783 284 P CB -0.261 31.405 31.700 -0.058 0.000 0.771 285 F N -0.087 119.941 119.950 0.129 0.000 2.546 285 F HA -0.004 4.524 4.527 0.003 0.000 0.298 285 F C 0.876 176.433 175.800 -0.406 0.000 1.120 285 F CA 0.827 58.709 58.000 -0.197 0.000 1.456 285 F CB -0.297 38.461 39.000 -0.404 0.000 1.088 285 F HN -0.266 nan 8.300 nan 0.000 0.572 286 F N -0.484 119.513 119.950 0.079 0.000 2.735 286 F HA 0.236 4.763 4.527 0.001 0.000 0.304 286 F C 1.694 177.396 175.800 -0.163 0.000 1.119 286 F CA -0.473 57.441 58.000 -0.144 0.000 1.280 286 F CB -0.480 38.494 39.000 -0.045 0.000 0.994 286 F HN -0.131 nan 8.300 nan 0.000 0.520 287 Q N 0.619 120.431 119.800 0.021 0.000 2.230 287 Q HA -0.105 4.236 4.340 0.002 0.000 0.202 287 Q C 0.993 176.957 176.000 -0.059 0.000 0.963 287 Q CA 1.270 57.072 55.803 -0.001 0.000 0.866 287 Q CB -0.163 28.577 28.738 0.004 0.000 0.931 287 Q HN 0.506 nan 8.270 nan 0.000 0.452 288 D N -0.526 119.810 120.400 -0.105 0.000 2.643 288 D HA 0.075 4.716 4.640 0.002 0.000 0.244 288 D C 0.164 176.364 176.300 -0.167 0.000 1.257 288 D CA -0.325 53.601 54.000 -0.124 0.000 0.831 288 D CB -0.291 40.441 40.800 -0.114 0.000 1.043 288 D HN -0.182 nan 8.370 nan 0.000 0.488 289 V N 0.067 119.852 119.914 -0.213 0.000 2.924 289 V HA 0.580 4.701 4.120 0.002 0.000 0.305 289 V C 0.976 176.941 176.094 -0.214 0.000 1.073 289 V CA -0.172 61.964 62.300 -0.272 0.000 1.098 289 V CB 0.738 32.221 31.823 -0.566 0.000 1.000 289 V HN 0.502 nan 8.190 nan 0.000 0.484 290 T N -0.406 114.046 114.554 -0.169 0.000 2.754 290 T HA 0.531 4.882 4.350 0.002 0.000 0.296 290 T C -0.712 173.937 174.700 -0.085 0.000 1.205 290 T CA -0.926 61.108 62.100 -0.111 0.000 1.009 290 T CB 2.177 70.994 68.868 -0.085 0.000 1.368 290 T HN 0.678 nan 8.240 nan 0.000 0.509 291 K N 2.348 122.717 120.400 -0.052 0.000 2.762 291 K HA 0.326 4.647 4.320 0.002 0.000 0.180 291 K C -2.390 174.193 176.600 -0.028 0.000 1.067 291 K CA -1.685 54.586 56.287 -0.027 0.000 0.973 291 K CB 0.561 33.061 32.500 -0.000 0.000 1.290 291 K HN 0.556 nan 8.250 nan 0.000 0.604 292 P HA 0.039 nan 4.420 nan 0.000 0.272 292 P C -0.093 177.191 177.300 -0.025 0.000 1.240 292 P CA -0.472 62.609 63.100 -0.032 0.000 0.791 292 P CB 1.017 32.695 31.700 -0.037 0.000 0.978 293 V N -1.237 118.673 119.914 -0.007 0.000 2.481 293 V HA 0.496 4.617 4.120 0.002 0.000 0.286 293 V C -1.985 174.104 176.094 -0.008 0.000 1.042 293 V CA -2.031 60.263 62.300 -0.010 0.000 0.928 293 V CB 0.603 32.420 31.823 -0.009 0.000 0.986 293 V HN 0.528 nan 8.190 nan 0.000 0.462 294 P HA 0.228 nan 4.420 nan 0.000 0.274 294 P C -0.831 176.394 177.300 -0.125 0.000 1.260 294 P CA 0.016 63.002 63.100 -0.190 0.000 0.793 294 P CB 0.195 31.636 31.700 -0.432 0.000 1.048 295 H N -0.827 118.242 119.070 -0.001 0.000 2.328 295 H HA 0.512 5.066 4.556 -0.004 0.000 0.230 295 H C -0.058 175.274 175.328 0.007 0.000 1.481 295 H CA -1.070 54.996 56.048 0.031 0.000 1.306 295 H CB -0.914 28.910 29.762 0.103 0.000 1.531 295 H HN 0.075 nan 8.280 nan 0.000 0.533 296 L N -1.365 119.759 121.223 -0.165 0.000 2.360 296 L HA 0.739 5.080 4.340 0.002 0.000 0.271 296 L C 0.148 176.991 176.870 -0.046 0.000 1.057 296 L CA -1.336 53.407 54.840 -0.160 0.000 0.803 296 L CB 1.113 42.973 42.059 -0.331 0.000 1.207 296 L HN 0.196 nan 8.230 nan 0.000 0.445 297 R N 2.121 122.619 120.500 -0.003 0.000 2.409 297 R HA 0.745 5.086 4.340 0.002 0.000 0.313 297 R C -1.234 175.076 176.300 0.016 0.000 0.953 297 R CA -0.577 55.532 56.100 0.016 0.000 0.849 297 R CB 0.313 30.642 30.300 0.048 0.000 1.171 297 R HN 0.879 nan 8.270 nan 0.000 0.458 298 L N 0.000 121.225 121.223 0.004 0.000 2.949 298 L HA 0.000 4.341 4.340 0.002 0.000 0.249 298 L CA 0.000 54.860 54.840 0.033 0.000 0.813 298 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502