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 2c47_1_C DATA FIRST_RESID 6 DATA SEQUENCE FRVGKKIXXX XXXELRLGKN LYTNEYVAIK LEPIKSRAPQ LHLEYRFYKQ DATA SEQUENCE LSATEGVPQV YYFGPXGKYN AMVLELLGPS LEDLFDLCDR TFTLKTVLMI DATA SEQUENCE AIQLITRMEY VHTKSLIYRD VKPENFLVGR PGXXXQHAIH IIDFGLAKEY DATA SEQUENCE IDPETKKHIP YREHKSLTGT ARYMSINTHL GKEQSRRDDL EALGHMFMYF DATA SEQUENCE LRGSLPWQGL KADTLKERYQ KIGDTKRATP IEVLCENFPE EMATYLRYVR DATA SEQUENCE RLDFFEKPDY DYLRKLFTDL FDRSGFVFDY EYDWAGKPLP TP 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.740 175.800 -0.100 0.000 0.967 6 F CA 0.000 57.923 58.000 -0.128 0.000 1.383 6 F CB 0.000 38.922 39.000 -0.130 0.000 1.145 7 R N 0.854 121.424 120.500 0.116 0.000 2.711 7 R HA 0.832 5.172 4.340 0.001 0.000 0.284 7 R C -1.632 174.706 176.300 0.063 0.000 0.968 7 R CA -1.234 54.901 56.100 0.057 0.000 0.924 7 R CB 2.899 33.210 30.300 0.017 0.000 1.162 7 R HN 0.489 nan 8.270 nan 0.000 0.465 8 V N 2.106 122.043 119.914 0.038 0.000 2.483 8 V HA 0.719 4.840 4.120 0.001 0.000 0.295 8 V C 0.011 176.116 176.094 0.019 0.000 1.035 8 V CA 0.015 62.333 62.300 0.029 0.000 0.896 8 V CB 1.521 33.357 31.823 0.022 0.000 0.986 8 V HN 0.943 nan 8.190 nan 0.000 0.447 9 G N 5.450 114.260 108.800 0.017 0.000 3.247 9 G HA2 0.392 4.353 3.960 0.001 0.000 0.163 9 G HA3 0.392 4.353 3.960 0.001 0.000 0.163 9 G C -0.316 174.590 174.900 0.010 0.000 1.206 9 G CA -0.515 44.593 45.100 0.012 0.000 0.918 9 G HN 0.875 nan 8.290 nan 0.000 0.625 10 K N 0.200 120.605 120.400 0.008 0.000 2.107 10 K HA 0.484 4.805 4.320 0.001 0.000 0.251 10 K C -0.317 176.287 176.600 0.008 0.000 1.012 10 K CA -0.516 55.775 56.287 0.007 0.000 0.920 10 K CB 0.883 33.386 32.500 0.006 0.000 1.033 10 K HN 0.081 nan 8.250 nan 0.000 0.478 11 K N 1.456 121.860 120.400 0.007 0.000 2.436 11 K HA 0.206 4.527 4.320 0.001 0.000 0.275 11 K C 0.360 176.964 176.600 0.006 0.000 0.999 11 K CA 0.001 56.292 56.287 0.008 0.000 0.980 11 K CB -0.513 31.991 32.500 0.008 0.000 0.919 11 K HN 0.654 nan 8.250 nan 0.000 0.484 20 L N 2.511 123.747 121.223 0.022 0.000 2.341 20 L HA 0.892 5.233 4.340 0.001 0.000 0.278 20 L C -0.351 176.527 176.870 0.013 0.000 1.005 20 L CA -0.497 54.354 54.840 0.018 0.000 0.818 20 L CB 1.658 43.727 42.059 0.017 0.000 1.259 20 L HN 0.670 nan 8.230 nan 0.000 0.418 21 R N 3.578 124.084 120.500 0.010 0.000 2.807 21 R HA 0.514 4.855 4.340 0.001 0.000 0.276 21 R C -1.334 174.970 176.300 0.007 0.000 0.979 21 R CA -1.174 54.932 56.100 0.009 0.000 0.928 21 R CB 2.043 32.349 30.300 0.011 0.000 1.191 21 R HN 0.549 nan 8.270 nan 0.000 0.471 22 L N 0.661 121.889 121.223 0.008 0.000 2.417 22 L HA 0.515 4.855 4.340 0.001 0.000 0.268 22 L C 0.225 177.105 176.870 0.017 0.000 1.158 22 L CA 0.705 55.551 54.840 0.011 0.000 0.819 22 L CB 1.135 43.199 42.059 0.009 0.000 1.112 22 L HN 0.799 nan 8.230 nan 0.000 0.458 23 G N 1.926 110.742 108.800 0.026 0.000 2.788 23 G HA2 0.790 4.750 3.960 0.001 0.000 0.293 23 G HA3 0.790 4.750 3.960 0.001 0.000 0.293 23 G C -1.779 173.161 174.900 0.067 0.000 1.392 23 G CA -0.090 45.037 45.100 0.046 0.000 0.810 23 G HN 0.702 nan 8.290 nan 0.000 0.508 24 K N -2.053 118.409 120.400 0.103 0.000 2.501 24 K HA 0.811 5.131 4.320 0.001 0.000 0.252 24 K C -0.281 176.415 176.600 0.161 0.000 0.934 24 K CA -0.054 56.292 56.287 0.098 0.000 0.797 24 K CB 0.529 33.053 32.500 0.040 0.000 1.270 24 K HN 1.844 nan 8.250 nan 0.000 0.431 25 N N 1.744 120.526 118.700 0.138 0.000 2.442 25 N HA 0.403 5.143 4.740 0.001 0.000 0.265 25 N C 1.039 176.477 175.510 -0.121 0.000 1.138 25 N CA -0.215 52.820 53.050 -0.024 0.000 0.956 25 N CB 0.623 39.080 38.487 -0.051 0.000 1.067 25 N HN 0.584 nan 8.380 nan 0.000 0.474 26 L N 1.318 122.418 121.223 -0.204 0.000 2.131 26 L HA -0.093 4.248 4.340 0.001 0.000 0.210 26 L C 2.253 179.044 176.870 -0.131 0.000 1.092 26 L CA 1.709 56.461 54.840 -0.146 0.000 0.759 26 L CB -0.252 41.709 42.059 -0.163 0.000 0.903 26 L HN 0.818 nan 8.230 nan 0.000 0.435 27 Y N -2.284 117.916 120.300 -0.167 0.000 2.476 27 Y HA -0.057 4.493 4.550 0.001 0.000 0.283 27 Y C 2.622 178.464 175.900 -0.098 0.000 1.109 27 Y CA 0.739 58.762 58.100 -0.127 0.000 1.246 27 Y CB -0.837 37.538 38.460 -0.142 0.000 1.068 27 Y HN 0.543 nan 8.280 nan 0.000 0.552 28 T N -3.863 110.629 114.554 -0.103 0.000 3.051 28 T HA 0.116 4.466 4.350 0.001 0.000 0.255 28 T C 1.362 176.032 174.700 -0.050 0.000 1.085 28 T CA 0.831 62.888 62.100 -0.072 0.000 1.109 28 T CB -1.131 67.690 68.868 -0.078 0.000 0.921 28 T HN 0.701 nan 8.240 nan 0.000 0.488 29 N N -0.155 118.515 118.700 -0.051 0.000 2.741 29 N HA -0.097 4.643 4.740 0.001 0.000 0.251 29 N C -0.004 175.496 175.510 -0.016 0.000 1.112 29 N CA 1.583 54.615 53.050 -0.030 0.000 0.750 29 N CB -2.465 36.007 38.487 -0.026 0.000 1.119 29 N HN 1.328 nan 8.380 nan 0.000 0.561 30 E N -0.587 119.604 120.200 -0.016 0.000 2.283 30 E HA 0.575 4.925 4.350 0.001 0.000 0.278 30 E C -0.070 176.544 176.600 0.023 0.000 1.027 30 E CA -0.080 56.319 56.400 -0.002 0.000 0.843 30 E CB 0.364 30.056 29.700 -0.014 0.000 1.062 30 E HN 0.985 nan 8.360 nan 0.000 0.401 31 Y N 0.133 120.449 120.300 0.026 0.000 2.336 31 Y HA 0.459 5.010 4.550 0.001 0.000 0.331 31 Y C 1.118 177.052 175.900 0.057 0.000 1.211 31 Y CA -0.402 57.721 58.100 0.038 0.000 1.346 31 Y CB 1.091 39.564 38.460 0.023 0.000 1.271 31 Y HN 1.012 nan 8.280 nan 0.000 0.538 32 V N -0.996 118.957 119.914 0.064 0.000 3.167 32 V HA 1.006 5.127 4.120 0.001 0.000 0.310 32 V C -0.320 175.791 176.094 0.028 0.000 1.207 32 V CA -1.456 60.886 62.300 0.070 0.000 1.059 32 V CB 1.646 33.520 31.823 0.085 0.000 1.079 32 V HN 1.137 nan 8.190 nan 0.000 0.446 33 A N 1.649 124.475 122.820 0.010 0.000 2.324 33 A HA 0.923 5.244 4.320 0.001 0.000 0.330 33 A C -0.617 176.949 177.584 -0.030 0.000 1.165 33 A CA -0.728 51.303 52.037 -0.010 0.000 0.813 33 A CB 0.711 19.701 19.000 -0.017 0.000 1.197 33 A HN 0.920 nan 8.150 nan 0.000 0.484 34 I N 1.527 122.084 120.570 -0.020 0.000 2.439 34 I HA 0.267 4.437 4.170 0.001 0.000 0.285 34 I C -0.006 176.114 176.117 0.004 0.000 1.021 34 I CA -0.753 60.533 61.300 -0.023 0.000 1.091 34 I CB 1.922 39.907 38.000 -0.024 0.000 1.242 34 I HN 0.473 nan 8.210 nan 0.000 0.439 35 K N 5.867 126.279 120.400 0.019 0.000 2.201 35 K HA 0.860 5.181 4.320 0.001 0.000 0.278 35 K C -0.683 175.950 176.600 0.054 0.000 1.027 35 K CA -0.383 55.931 56.287 0.046 0.000 0.909 35 K CB 1.111 33.656 32.500 0.074 0.000 1.062 35 K HN 0.511 nan 8.250 nan 0.000 0.465 36 L N 2.352 123.604 121.223 0.048 0.000 2.365 36 L HA 0.829 5.170 4.340 0.001 0.000 0.273 36 L C -0.073 176.829 176.870 0.053 0.000 1.000 36 L CA -0.813 54.051 54.840 0.040 0.000 0.819 36 L CB 1.272 43.345 42.059 0.024 0.000 1.284 36 L HN 0.990 nan 8.230 nan 0.000 0.418 37 E N 3.569 123.803 120.200 0.056 0.000 2.256 37 E HA 0.624 4.975 4.350 0.001 0.000 0.268 37 E C -2.791 173.836 176.600 0.045 0.000 0.877 37 E CA -2.058 54.383 56.400 0.068 0.000 0.757 37 E CB 2.771 32.542 29.700 0.118 0.000 1.183 37 E HN 0.564 nan 8.360 nan 0.000 0.418 38 P HA -0.038 nan 4.420 nan 0.000 0.260 38 P C 0.530 177.846 177.300 0.027 0.000 1.172 38 P CA 0.478 63.593 63.100 0.026 0.000 0.760 38 P CB 0.437 32.154 31.700 0.027 0.000 0.773 39 I N 3.098 123.673 120.570 0.009 0.000 2.454 39 I HA -0.262 3.908 4.170 0.001 0.000 0.254 39 I C 1.923 178.045 176.117 0.008 0.000 1.156 39 I CA 1.601 62.901 61.300 -0.001 0.000 1.433 39 I CB -0.034 37.954 38.000 -0.020 0.000 1.082 39 I HN 0.252 nan 8.210 nan 0.000 0.432 40 K N 0.528 120.935 120.400 0.011 0.000 2.596 40 K HA 0.203 4.523 4.320 0.001 0.000 0.211 40 K C 0.583 177.196 176.600 0.021 0.000 1.046 40 K CA 0.182 56.476 56.287 0.012 0.000 1.202 40 K CB -0.552 31.953 32.500 0.008 0.000 0.925 40 K HN 0.250 nan 8.250 nan 0.000 0.486 41 S N 1.065 116.784 115.700 0.033 0.000 2.533 41 S HA 0.447 4.917 4.470 0.001 0.000 0.282 41 S C 0.663 175.288 174.600 0.041 0.000 1.304 41 S CA 0.133 58.358 58.200 0.042 0.000 1.063 41 S CB 0.119 63.357 63.200 0.063 0.000 0.881 41 S HN 0.837 nan 8.310 nan 0.000 0.493 42 R N 3.185 123.707 120.500 0.036 0.000 2.389 42 R HA 0.695 5.035 4.340 0.001 0.000 0.295 42 R C 0.936 177.264 176.300 0.047 0.000 1.075 42 R CA 0.128 56.249 56.100 0.036 0.000 1.005 42 R CB -0.973 29.343 30.300 0.027 0.000 0.987 42 R HN 2.214 nan 8.270 nan 0.000 0.452 43 A N 2.321 125.175 122.820 0.058 0.000 2.839 43 A HA -0.040 4.280 4.320 0.001 0.000 0.290 43 A C -2.057 175.588 177.584 0.101 0.000 1.436 43 A CA 0.038 52.118 52.037 0.071 0.000 0.731 43 A CB -1.873 17.157 19.000 0.050 0.000 1.068 43 A HN 0.743 nan 8.150 nan 0.000 0.457 44 P HA 0.548 nan 4.420 nan 0.000 0.276 44 P C 0.579 178.025 177.300 0.244 0.000 1.253 44 P CA 0.964 64.207 63.100 0.238 0.000 0.766 44 P CB 1.057 32.919 31.700 0.270 0.000 0.845 45 Q N 1.668 121.516 119.800 0.080 0.000 2.353 45 Q HA 0.077 4.418 4.340 0.001 0.000 0.240 45 Q C 1.722 177.611 176.000 -0.185 0.000 0.868 45 Q CA 0.267 56.001 55.803 -0.115 0.000 0.944 45 Q CB -0.649 28.080 28.738 -0.014 0.000 1.104 45 Q HN 0.316 nan 8.270 nan 0.000 0.531 46 L N 1.210 122.450 121.223 0.029 0.000 2.093 46 L HA -0.136 4.205 4.340 0.001 0.000 0.208 46 L C 2.806 179.637 176.870 -0.063 0.000 1.085 46 L CA 2.891 57.799 54.840 0.112 0.000 0.755 46 L CB -1.247 40.993 42.059 0.302 0.000 0.904 46 L HN 1.010 nan 8.230 nan 0.000 0.435 47 H N -2.492 116.466 119.070 -0.186 0.000 2.387 47 H HA -0.145 4.411 4.556 0.001 0.000 0.299 47 H C 2.152 177.255 175.328 -0.376 0.000 1.099 47 H CA 1.940 57.594 56.048 -0.656 0.000 1.315 47 H CB -1.039 28.506 29.762 -0.362 0.000 1.380 47 H HN 0.310 nan 8.280 nan 0.000 0.513 48 L N 0.378 121.153 121.223 -0.746 0.000 2.056 48 L HA -0.114 4.226 4.340 0.001 0.000 0.207 48 L C 2.766 179.326 176.870 -0.517 0.000 1.078 48 L CA 1.985 56.455 54.840 -0.618 0.000 0.749 48 L CB -1.169 40.560 42.059 -0.549 0.000 0.901 48 L HN 0.612 nan 8.230 nan 0.000 0.433 49 E N -1.195 118.912 120.200 -0.155 0.000 2.106 49 E HA -0.284 4.066 4.350 0.001 0.000 0.192 49 E C 2.214 178.932 176.600 0.198 0.000 0.984 49 E CA 1.564 58.066 56.400 0.170 0.000 0.806 49 E CB -0.272 29.593 29.700 0.276 0.000 0.750 49 E HN 0.683 nan 8.360 nan 0.000 0.458 50 Y N 1.142 121.409 120.300 -0.056 0.000 2.165 50 Y HA -0.296 4.254 4.550 0.001 0.000 0.286 50 Y C 2.548 178.386 175.900 -0.104 0.000 1.155 50 Y CA 2.185 60.242 58.100 -0.071 0.000 1.164 50 Y CB -0.403 37.813 38.460 -0.406 0.000 0.978 50 Y HN -0.122 nan 8.280 nan 0.000 0.513 51 R N -0.321 120.001 120.500 -0.296 0.000 2.091 51 R HA -0.169 4.172 4.340 0.001 0.000 0.238 51 R C 2.232 178.326 176.300 -0.343 0.000 1.136 51 R CA 1.861 57.730 56.100 -0.384 0.000 0.959 51 R CB -1.822 28.224 30.300 -0.423 0.000 0.856 51 R HN 0.647 nan 8.270 nan 0.000 0.437 52 F N -0.839 118.975 119.950 -0.227 0.000 2.134 52 F HA -0.161 4.367 4.527 0.001 0.000 0.299 52 F C 2.293 177.810 175.800 -0.471 0.000 1.097 52 F CA 1.401 59.196 58.000 -0.343 0.000 1.264 52 F CB -0.496 38.282 39.000 -0.370 0.000 1.001 52 F HN 0.132 nan 8.300 nan 0.000 0.479 53 Y N 0.546 120.716 120.300 -0.216 0.000 2.274 53 Y HA -0.277 4.274 4.550 0.001 0.000 0.290 53 Y C 2.586 178.305 175.900 -0.301 0.000 1.145 53 Y CA 1.738 59.674 58.100 -0.273 0.000 1.203 53 Y CB -0.669 37.684 38.460 -0.178 0.000 0.984 53 Y HN 0.033 nan 8.280 nan 0.000 0.533 54 K N 0.304 120.556 120.400 -0.246 0.000 2.062 54 K HA -0.157 4.164 4.320 0.001 0.000 0.205 54 K C 1.741 178.246 176.600 -0.157 0.000 1.051 54 K CA 1.472 57.604 56.287 -0.258 0.000 0.941 54 K CB -0.887 31.375 32.500 -0.395 0.000 0.719 54 K HN 0.453 nan 8.250 nan 0.000 0.440 55 Q N -0.363 119.347 119.800 -0.149 0.000 2.173 55 Q HA -0.070 4.270 4.340 0.001 0.000 0.208 55 Q C 1.804 177.741 176.000 -0.104 0.000 0.989 55 Q CA 1.614 57.356 55.803 -0.102 0.000 0.872 55 Q CB -0.237 28.462 28.738 -0.065 0.000 0.909 55 Q HN 0.577 nan 8.270 nan 0.000 0.420 56 L N 0.239 121.375 121.223 -0.145 0.000 2.628 56 L HA 0.054 4.395 4.340 0.001 0.000 0.229 56 L C 2.178 179.010 176.870 -0.064 0.000 1.137 56 L CA 0.028 54.788 54.840 -0.133 0.000 0.909 56 L CB -0.028 41.878 42.059 -0.255 0.000 1.137 56 L HN 0.148 nan 8.230 nan 0.000 0.470 57 S N 0.681 116.349 115.700 -0.054 0.000 2.419 57 S HA -0.172 4.298 4.470 0.001 0.000 0.233 57 S C 1.931 176.530 174.600 -0.001 0.000 1.016 57 S CA 0.932 59.118 58.200 -0.022 0.000 0.974 57 S CB -0.168 63.010 63.200 -0.037 0.000 0.786 57 S HN 0.372 nan 8.310 nan 0.000 0.492 58 A N 0.680 123.495 122.820 -0.008 0.000 2.252 58 A HA 0.313 4.633 4.320 0.001 0.000 0.207 58 A C 1.084 178.675 177.584 0.011 0.000 1.194 58 A CA 0.807 52.846 52.037 0.003 0.000 0.809 58 A CB -0.635 18.363 19.000 -0.003 0.000 0.814 58 A HN 0.559 nan 8.150 nan 0.000 0.482 59 T N -2.771 111.792 114.554 0.015 0.000 2.912 59 T HA 0.526 4.876 4.350 0.001 0.000 0.288 59 T C 0.717 175.446 174.700 0.049 0.000 1.030 59 T CA 0.452 62.566 62.100 0.023 0.000 1.020 59 T CB 1.704 70.578 68.868 0.009 0.000 1.056 59 T HN 0.347 nan 8.240 nan 0.000 0.480 60 E N 1.417 121.646 120.200 0.048 0.000 2.489 60 E HA 0.239 4.590 4.350 0.001 0.000 0.193 60 E C 1.670 178.307 176.600 0.061 0.000 1.057 60 E CA 0.643 57.088 56.400 0.075 0.000 0.866 60 E CB -0.523 29.215 29.700 0.063 0.000 0.916 60 E HN 0.851 nan 8.360 nan 0.000 0.500 61 G N 0.120 108.935 108.800 0.026 0.000 3.042 61 G HA2 0.343 4.304 3.960 0.001 0.000 0.212 61 G HA3 0.343 4.304 3.960 0.001 0.000 0.212 61 G C 0.527 175.522 174.900 0.157 0.000 1.166 61 G CA 0.742 45.819 45.100 -0.037 0.000 0.767 61 G HN 0.420 nan 8.290 nan 0.000 0.546 62 V N -0.339 119.719 119.914 0.240 0.000 2.815 62 V HA 0.503 4.624 4.120 0.001 0.000 0.314 62 V C -2.268 174.004 176.094 0.297 0.000 1.064 62 V CA -2.794 59.696 62.300 0.317 0.000 0.952 62 V CB 2.048 34.032 31.823 0.269 0.000 1.020 62 V HN -0.078 nan 8.190 nan 0.000 0.439 63 P HA 0.293 nan 4.420 nan 0.000 0.268 63 P C -0.306 176.962 177.300 -0.054 0.000 1.205 63 P CA 0.302 63.428 63.100 0.043 0.000 0.771 63 P CB 0.335 32.015 31.700 -0.035 0.000 0.858 64 Q N 1.879 121.590 119.800 -0.149 0.000 2.392 64 Q HA 0.454 4.795 4.340 0.001 0.000 0.262 64 Q C 0.256 175.884 176.000 -0.621 0.000 1.003 64 Q CA -0.509 55.107 55.803 -0.312 0.000 0.888 64 Q CB -0.079 28.489 28.738 -0.283 0.000 1.260 64 Q HN 0.508 nan 8.270 nan 0.000 0.435 65 V N -0.820 118.788 119.914 -0.511 0.000 2.483 65 V HA 0.630 4.750 4.120 0.001 0.000 0.295 65 V C -0.202 175.670 176.094 -0.370 0.000 1.035 65 V CA -0.623 61.414 62.300 -0.439 0.000 0.896 65 V CB 0.845 32.582 31.823 -0.143 0.000 0.986 65 V HN 0.922 nan 8.190 nan 0.000 0.447 66 Y N 2.465 122.829 120.300 0.105 0.000 2.483 66 Y HA 0.463 5.014 4.550 0.001 0.000 0.258 66 Y C 0.312 176.392 175.900 0.301 0.000 1.083 66 Y CA -0.147 58.064 58.100 0.184 0.000 1.283 66 Y CB 0.952 39.508 38.460 0.161 0.000 1.178 66 Y HN 0.736 nan 8.280 nan 0.000 0.515 67 Y N -0.192 120.210 120.300 0.169 0.000 2.474 67 Y HA 0.409 4.959 4.550 0.001 0.000 0.326 67 Y C -2.381 173.513 175.900 -0.009 0.000 1.160 67 Y CA -2.207 55.955 58.100 0.104 0.000 1.056 67 Y CB 1.364 39.879 38.460 0.093 0.000 1.330 67 Y HN -0.102 nan 8.280 nan 0.000 0.447 68 F N 5.387 124.743 119.950 -0.991 0.000 2.539 68 F HA 0.874 5.401 4.527 0.001 0.000 0.318 68 F C -0.309 174.776 175.800 -1.192 0.000 1.135 68 F CA 0.262 57.604 58.000 -1.096 0.000 0.915 68 F CB 1.811 39.968 39.000 -1.406 0.000 1.176 68 F HN 0.813 nan 8.300 nan 0.000 0.440 69 G N 4.702 112.501 108.800 -1.667 0.000 2.317 69 G HA2 0.342 4.303 3.960 0.001 0.000 0.293 69 G HA3 0.342 4.303 3.960 0.001 0.000 0.293 69 G C -3.417 171.165 174.900 -0.530 0.000 1.287 69 G CA -0.923 43.563 45.100 -1.023 0.000 0.850 69 G HN 0.418 nan 8.290 nan 0.000 0.515 73 K N 0.115 120.512 120.400 -0.006 0.000 2.569 73 K HA 0.453 4.773 4.320 0.001 0.000 0.193 73 K C -0.443 176.152 176.600 -0.007 0.000 1.026 73 K CA 0.204 56.487 56.287 -0.006 0.000 1.093 73 K CB -0.824 31.675 32.500 -0.001 0.000 0.849 73 K HN 0.433 nan 8.250 nan 0.000 0.509 74 Y N -0.662 119.629 120.300 -0.014 0.000 2.576 74 Y HA 0.479 5.029 4.550 0.001 0.000 0.346 74 Y C 0.088 175.954 175.900 -0.057 0.000 1.018 74 Y CA -2.414 55.675 58.100 -0.019 0.000 1.050 74 Y CB 1.671 40.127 38.460 -0.006 0.000 1.280 74 Y HN 0.120 nan 8.280 nan 0.000 0.474 75 N N 0.793 119.443 118.700 -0.082 0.000 2.509 75 N HA 0.717 5.458 4.740 0.001 0.000 0.287 75 N C -0.697 174.705 175.510 -0.181 0.000 1.121 75 N CA -0.115 52.799 53.050 -0.225 0.000 0.977 75 N CB 1.778 40.108 38.487 -0.262 0.000 1.167 75 N HN 0.928 nan 8.380 nan 0.000 0.476 76 A N 1.771 124.417 122.820 -0.290 0.000 2.393 76 A HA 0.582 4.903 4.320 0.001 0.000 0.306 76 A C -0.747 176.768 177.584 -0.116 0.000 1.050 76 A CA -0.635 51.342 52.037 -0.100 0.000 0.724 76 A CB 1.272 20.289 19.000 0.028 0.000 1.248 76 A HN 0.654 nan 8.150 nan 0.000 0.424 77 M N 3.527 123.165 119.600 0.062 0.000 2.114 77 M HA 0.485 4.966 4.480 0.001 0.000 0.332 77 M C -1.668 174.651 176.300 0.031 0.000 1.014 77 M CA -0.562 54.814 55.300 0.127 0.000 0.956 77 M CB 1.140 33.889 32.600 0.247 0.000 1.551 77 M HN 0.425 nan 8.290 nan 0.000 0.427 78 V N 6.650 126.562 119.914 -0.004 0.000 2.370 78 V HA 0.484 4.604 4.120 0.001 0.000 0.279 78 V C -0.497 175.527 176.094 -0.117 0.000 1.029 78 V CA -0.521 61.695 62.300 -0.139 0.000 0.870 78 V CB 1.255 32.781 31.823 -0.495 0.000 0.984 78 V HN 0.770 nan 8.190 nan 0.000 0.451 79 L N 2.704 123.856 121.223 -0.119 0.000 2.309 79 L HA 0.588 4.928 4.340 0.001 0.000 0.261 79 L C 0.095 176.933 176.870 -0.054 0.000 1.021 79 L CA -0.763 53.948 54.840 -0.216 0.000 0.823 79 L CB 1.322 43.216 42.059 -0.274 0.000 1.366 79 L HN 0.582 nan 8.230 nan 0.000 0.423 80 E N 0.947 121.075 120.200 -0.119 0.000 2.502 80 E HA 0.098 4.448 4.350 0.001 0.000 0.261 80 E C -1.039 175.565 176.600 0.007 0.000 0.974 80 E CA -0.360 56.087 56.400 0.077 0.000 0.936 80 E CB 0.796 30.500 29.700 0.006 0.000 0.926 80 E HN 0.492 nan 8.360 nan 0.000 0.459 81 L N 5.933 127.177 121.223 0.034 0.000 2.265 81 L HA 0.337 4.677 4.340 0.001 0.000 0.288 81 L C -1.049 175.791 176.870 -0.051 0.000 1.058 81 L CA 0.058 54.893 54.840 -0.009 0.000 0.809 81 L CB 0.633 42.697 42.059 0.008 0.000 1.179 81 L HN 0.582 nan 8.230 nan 0.000 0.429 82 L N 3.516 124.687 121.223 -0.087 0.000 2.391 82 L HA 0.769 5.109 4.340 0.001 0.000 0.266 82 L C 0.999 177.809 176.870 -0.099 0.000 1.035 82 L CA -0.580 54.174 54.840 -0.142 0.000 0.877 82 L CB 1.054 42.977 42.059 -0.227 0.000 1.504 82 L HN 0.703 nan 8.230 nan 0.000 0.503 83 G N -0.903 107.832 108.800 -0.108 0.000 2.531 83 G HA2 0.476 4.436 3.960 0.001 0.000 0.253 83 G HA3 0.476 4.436 3.960 0.001 0.000 0.253 83 G C -2.646 172.197 174.900 -0.094 0.000 1.439 83 G CA -0.915 44.128 45.100 -0.094 0.000 1.056 83 G HN 0.308 nan 8.290 nan 0.000 0.555 84 P HA 0.199 nan 4.420 nan 0.000 0.272 84 P C 0.171 177.392 177.300 -0.133 0.000 1.230 84 P CA -0.374 62.650 63.100 -0.126 0.000 0.788 84 P CB 0.904 32.504 31.700 -0.168 0.000 0.949 85 S N 0.836 116.487 115.700 -0.081 0.000 2.645 85 S HA 0.212 4.682 4.470 0.001 0.000 0.266 85 S C 1.359 175.922 174.600 -0.062 0.000 1.258 85 S CA -0.588 57.593 58.200 -0.031 0.000 0.990 85 S CB -0.098 63.114 63.200 0.020 0.000 0.967 85 S HN 0.304 nan 8.310 nan 0.000 0.556 86 L N -0.045 121.207 121.223 0.048 0.000 2.191 86 L HA -0.068 4.273 4.340 0.001 0.000 0.212 86 L C 2.832 179.831 176.870 0.216 0.000 1.103 86 L CA 1.641 56.533 54.840 0.087 0.000 0.769 86 L CB -0.682 41.558 42.059 0.301 0.000 0.908 86 L HN 0.811 nan 8.230 nan 0.000 0.438 87 E N 0.622 120.964 120.200 0.237 0.000 2.047 87 E HA -0.212 4.138 4.350 0.001 0.000 0.191 87 E C 1.727 178.458 176.600 0.219 0.000 0.987 87 E CA 1.368 57.944 56.400 0.293 0.000 0.799 87 E CB 0.027 29.872 29.700 0.241 0.000 0.752 87 E HN 0.310 nan 8.360 nan 0.000 0.449 88 D N 0.053 120.512 120.400 0.098 0.000 2.104 88 D HA -0.172 4.469 4.640 0.001 0.000 0.194 88 D C 2.015 178.326 176.300 0.017 0.000 0.994 88 D CA 1.174 55.195 54.000 0.035 0.000 0.830 88 D CB -0.211 40.571 40.800 -0.029 0.000 0.959 88 D HN 0.277 nan 8.370 nan 0.000 0.452 89 L N -0.445 120.751 121.223 -0.045 0.000 2.156 89 L HA -0.088 4.252 4.340 0.001 0.000 0.208 89 L C 2.319 179.354 176.870 0.276 0.000 1.095 89 L CA 0.298 55.101 54.840 -0.061 0.000 0.770 89 L CB -0.331 41.342 42.059 -0.643 0.000 0.914 89 L HN -0.073 nan 8.230 nan 0.000 0.439 90 F N 1.495 121.491 119.950 0.077 0.000 2.095 90 F HA -0.262 4.265 4.527 0.001 0.000 0.298 90 F C 2.293 178.021 175.800 -0.121 0.000 1.104 90 F CA 1.676 59.531 58.000 -0.241 0.000 1.232 90 F CB -0.334 38.526 39.000 -0.233 0.000 0.987 90 F HN 0.135 nan 8.300 nan 0.000 0.475 91 D N 0.269 120.671 120.400 0.003 0.000 2.123 91 D HA -0.208 4.432 4.640 0.001 0.000 0.196 91 D C 2.410 178.669 176.300 -0.069 0.000 0.992 91 D CA 1.386 55.342 54.000 -0.072 0.000 0.833 91 D CB -0.669 40.144 40.800 0.022 0.000 0.954 91 D HN 0.303 nan 8.370 nan 0.000 0.455 92 L N 0.366 121.593 121.223 0.006 0.000 2.127 92 L HA -0.162 4.178 4.340 0.001 0.000 0.211 92 L C 1.663 178.564 176.870 0.052 0.000 1.089 92 L CA 1.182 56.045 54.840 0.039 0.000 0.757 92 L CB 0.082 42.188 42.059 0.079 0.000 0.899 92 L HN 0.067 nan 8.230 nan 0.000 0.434 93 C N 0.449 119.787 119.300 0.063 0.000 2.404 93 C HA 0.218 4.679 4.460 0.001 0.000 0.325 93 C C 0.289 175.212 174.990 -0.111 0.000 1.363 93 C CA -0.980 58.084 59.018 0.076 0.000 1.775 93 C CB -1.807 26.139 27.740 0.343 0.000 2.254 93 C HN 0.531 nan 8.230 nan 0.000 0.568 94 D N 1.868 122.166 120.400 -0.169 0.000 2.751 94 D HA -0.173 4.468 4.640 0.001 0.000 0.233 94 D C 0.488 176.538 176.300 -0.416 0.000 1.149 94 D CA 0.741 54.609 54.000 -0.220 0.000 0.682 94 D CB -0.657 40.070 40.800 -0.122 0.000 1.068 94 D HN 0.613 nan 8.370 nan 0.000 0.429 95 R N -2.720 117.294 120.500 -0.810 0.000 3.525 95 R HA -0.215 4.126 4.340 0.001 0.000 0.276 95 R C 0.410 175.992 176.300 -1.198 0.000 1.116 95 R CA 1.644 56.805 56.100 -1.565 0.000 0.745 95 R CB -3.076 26.765 30.300 -0.765 0.000 1.185 95 R HN 0.635 nan 8.270 nan 0.000 0.454 96 T N -3.447 110.634 114.554 -0.788 0.000 2.932 96 T HA 0.735 5.086 4.350 0.001 0.000 0.318 96 T C -0.891 173.807 174.700 -0.004 0.000 1.265 96 T CA -0.868 61.115 62.100 -0.195 0.000 1.036 96 T CB 2.005 70.860 68.868 -0.021 0.000 1.209 96 T HN 0.011 nan 8.240 nan 0.000 0.484 97 F N 1.820 121.902 119.950 0.219 0.000 2.546 97 F HA 0.652 5.179 4.527 0.001 0.000 0.320 97 F C 1.215 177.052 175.800 0.060 0.000 1.076 97 F CA -1.034 57.035 58.000 0.116 0.000 0.928 97 F CB 2.092 41.146 39.000 0.089 0.000 1.189 97 F HN 0.965 nan 8.300 nan 0.000 0.465 98 T N -0.076 114.591 114.554 0.189 0.000 2.813 98 T HA 0.188 4.539 4.350 0.001 0.000 0.297 98 T C 1.143 175.849 174.700 0.010 0.000 1.036 98 T CA -0.576 61.557 62.100 0.055 0.000 1.044 98 T CB 0.733 69.552 68.868 -0.082 0.000 0.993 98 T HN 0.529 nan 8.240 nan 0.000 0.535 99 L N 0.862 122.106 121.223 0.035 0.000 2.042 99 L HA 0.008 4.348 4.340 0.001 0.000 0.210 99 L C 2.646 179.472 176.870 -0.073 0.000 1.076 99 L CA 1.915 56.797 54.840 0.069 0.000 0.749 99 L CB -1.077 41.132 42.059 0.250 0.000 0.893 99 L HN 0.912 nan 8.230 nan 0.000 0.432 100 K N -1.036 119.098 120.400 -0.444 0.000 2.044 100 K HA -0.237 4.084 4.320 0.001 0.000 0.210 100 K C 2.026 178.306 176.600 -0.533 0.000 1.049 100 K CA 2.327 58.099 56.287 -0.857 0.000 0.927 100 K CB -0.353 31.297 32.500 -1.416 0.000 0.713 100 K HN 0.663 nan 8.250 nan 0.000 0.443 101 T N -1.531 112.732 114.554 -0.485 0.000 2.777 101 T HA -0.073 4.277 4.350 0.001 0.000 0.266 101 T C 2.069 176.593 174.700 -0.293 0.000 1.040 101 T CA 1.323 63.134 62.100 -0.481 0.000 1.141 101 T CB -0.577 67.938 68.868 -0.587 0.000 0.868 101 T HN 0.020 nan 8.240 nan 0.000 0.444 102 V N 1.808 121.617 119.914 -0.174 0.000 2.332 102 V HA -0.104 4.016 4.120 0.001 0.000 0.248 102 V C 2.816 178.754 176.094 -0.260 0.000 1.055 102 V CA 1.697 63.950 62.300 -0.079 0.000 1.038 102 V CB -0.771 31.063 31.823 0.018 0.000 0.651 102 V HN 0.480 nan 8.190 nan 0.000 0.450 103 L N -1.265 119.791 121.223 -0.279 0.000 2.056 103 L HA -0.190 4.150 4.340 0.001 0.000 0.207 103 L C 2.547 179.327 176.870 -0.150 0.000 1.078 103 L CA 1.615 56.276 54.840 -0.299 0.000 0.749 103 L CB -0.450 41.539 42.059 -0.117 0.000 0.901 103 L HN 0.324 nan 8.230 nan 0.000 0.433 104 M N -0.548 118.941 119.600 -0.185 0.000 2.117 104 M HA -0.222 4.258 4.480 0.001 0.000 0.262 104 M C 2.308 178.652 176.300 0.073 0.000 1.065 104 M CA 1.849 57.048 55.300 -0.169 0.000 1.114 104 M CB -0.499 31.649 32.600 -0.754 0.000 1.361 104 M HN 0.189 nan 8.290 nan 0.000 0.408 105 I N 0.557 121.157 120.570 0.050 0.000 2.142 105 I HA -0.273 3.898 4.170 0.001 0.000 0.240 105 I C 2.818 178.963 176.117 0.047 0.000 1.078 105 I CA 1.493 62.870 61.300 0.128 0.000 1.343 105 I CB -0.604 37.489 38.000 0.155 0.000 1.046 105 I HN 0.256 nan 8.210 nan 0.000 0.405 106 A N 0.774 123.472 122.820 -0.204 0.000 1.883 106 A HA -0.203 4.118 4.320 0.001 0.000 0.217 106 A C 2.303 179.871 177.584 -0.028 0.000 1.186 106 A CA 1.721 53.476 52.037 -0.470 0.000 0.624 106 A CB -0.949 17.254 19.000 -1.327 0.000 0.822 106 A HN 0.393 nan 8.150 nan 0.000 0.444 107 I N -0.523 120.075 120.570 0.045 0.000 2.179 107 I HA -0.335 3.835 4.170 0.001 0.000 0.242 107 I C 2.858 179.045 176.117 0.117 0.000 1.088 107 I CA 1.719 63.095 61.300 0.127 0.000 1.357 107 I CB -0.399 37.669 38.000 0.112 0.000 1.051 107 I HN 0.435 nan 8.210 nan 0.000 0.409 108 Q N 0.211 120.099 119.800 0.147 0.000 2.096 108 Q HA -0.191 4.150 4.340 0.001 0.000 0.204 108 Q C 2.380 178.435 176.000 0.091 0.000 0.982 108 Q CA 1.417 57.304 55.803 0.140 0.000 0.850 108 Q CB -0.152 28.715 28.738 0.215 0.000 0.901 108 Q HN 0.540 nan 8.270 nan 0.000 0.422 109 L N 0.121 121.395 121.223 0.086 0.000 2.156 109 L HA -0.139 4.201 4.340 0.001 0.000 0.208 109 L C 2.279 179.211 176.870 0.103 0.000 1.095 109 L CA 0.648 55.508 54.840 0.034 0.000 0.770 109 L CB -0.338 41.688 42.059 -0.054 0.000 0.914 109 L HN 0.268 nan 8.230 nan 0.000 0.439 110 I N -0.234 120.456 120.570 0.200 0.000 2.163 110 I HA -0.305 3.865 4.170 0.001 0.000 0.243 110 I C 2.502 178.695 176.117 0.128 0.000 1.085 110 I CA 1.692 63.138 61.300 0.244 0.000 1.347 110 I CB -0.507 37.673 38.000 0.300 0.000 1.044 110 I HN 0.243 nan 8.210 nan 0.000 0.408 111 T N -0.115 114.484 114.554 0.076 0.000 2.746 111 T HA -0.207 4.143 4.350 0.001 0.000 0.267 111 T C 2.019 176.696 174.700 -0.038 0.000 1.039 111 T CA 1.287 63.390 62.100 0.005 0.000 1.142 111 T CB -0.247 68.628 68.868 0.013 0.000 0.866 111 T HN 0.137 nan 8.240 nan 0.000 0.444 112 R N 0.621 121.114 120.500 -0.012 0.000 2.083 112 R HA 0.050 4.391 4.340 0.001 0.000 0.237 112 R C 2.363 178.608 176.300 -0.091 0.000 1.137 112 R CA 1.345 57.428 56.100 -0.028 0.000 0.951 112 R CB -0.564 29.743 30.300 0.011 0.000 0.851 112 R HN 0.193 nan 8.270 nan 0.000 0.434 113 M N 0.429 119.964 119.600 -0.108 0.000 2.117 113 M HA -0.117 4.364 4.480 0.001 0.000 0.262 113 M C 1.999 178.035 176.300 -0.440 0.000 1.065 113 M CA 1.596 56.735 55.300 -0.269 0.000 1.114 113 M CB -0.902 31.610 32.600 -0.146 0.000 1.361 113 M HN 0.267 nan 8.290 nan 0.000 0.408 114 E N -0.963 119.035 120.200 -0.337 0.000 2.070 114 E HA -0.269 4.082 4.350 0.001 0.000 0.197 114 E C 2.282 178.683 176.600 -0.332 0.000 1.004 114 E CA 2.098 58.126 56.400 -0.620 0.000 0.805 114 E CB -0.296 28.967 29.700 -0.728 0.000 0.744 114 E HN 0.581 nan 8.360 nan 0.000 0.451 115 Y N 0.367 120.545 120.300 -0.204 0.000 2.181 115 Y HA -0.126 4.425 4.550 0.001 0.000 0.288 115 Y C 2.586 178.437 175.900 -0.082 0.000 1.146 115 Y CA 1.621 59.653 58.100 -0.115 0.000 1.164 115 Y CB -0.888 37.527 38.460 -0.075 0.000 0.982 115 Y HN 0.023 nan 8.280 nan 0.000 0.515 116 V N 0.046 119.897 119.914 -0.106 0.000 2.255 116 V HA -0.349 3.772 4.120 0.001 0.000 0.247 116 V C 2.105 178.244 176.094 0.074 0.000 1.051 116 V CA 2.380 64.648 62.300 -0.053 0.000 1.018 116 V CB -1.281 30.505 31.823 -0.061 0.000 0.641 116 V HN 0.874 nan 8.190 nan 0.000 0.445 117 H N -0.315 118.780 119.070 0.042 0.000 2.352 117 H HA -0.160 4.396 4.556 0.001 0.000 0.299 117 H C 2.471 177.904 175.328 0.175 0.000 1.097 117 H CA 1.539 57.668 56.048 0.135 0.000 1.311 117 H CB -0.190 29.607 29.762 0.058 0.000 1.377 117 H HN 0.378 nan 8.280 nan 0.000 0.504 118 T N 1.090 115.731 114.554 0.146 0.000 2.803 118 T HA -0.100 4.251 4.350 0.001 0.000 0.269 118 T C 1.443 176.174 174.700 0.053 0.000 1.052 118 T CA 1.050 63.193 62.100 0.072 0.000 1.136 118 T CB 0.005 68.865 68.868 -0.012 0.000 0.864 118 T HN 0.244 nan 8.240 nan 0.000 0.467 119 K N 1.181 121.609 120.400 0.047 0.000 2.520 119 K HA 0.314 4.634 4.320 0.001 0.000 0.205 119 K C 0.632 177.234 176.600 0.004 0.000 1.035 119 K CA 0.012 56.303 56.287 0.005 0.000 1.188 119 K CB 0.332 32.816 32.500 -0.027 0.000 0.894 119 K HN 0.187 nan 8.250 nan 0.000 0.497 120 S N 0.167 115.879 115.700 0.020 0.000 3.482 120 S HA -0.145 4.325 4.470 0.001 0.000 0.294 120 S C -0.032 174.540 174.600 -0.047 0.000 1.244 120 S CA 0.516 58.587 58.200 -0.216 0.000 0.911 120 S CB -1.528 61.518 63.200 -0.258 0.000 1.070 120 S HN 0.337 nan 8.310 nan 0.000 0.614 121 L N 1.278 122.663 121.223 0.270 0.000 2.362 121 L HA 0.759 5.100 4.340 0.001 0.000 0.271 121 L C 0.255 177.351 176.870 0.377 0.000 1.002 121 L CA -1.069 53.916 54.840 0.243 0.000 0.818 121 L CB 1.537 43.602 42.059 0.009 0.000 1.298 121 L HN 0.311 nan 8.230 nan 0.000 0.420 122 I N -1.628 119.088 120.570 0.243 0.000 2.607 122 I HA 0.334 4.504 4.170 0.001 0.000 0.305 122 I C -0.059 176.147 176.117 0.149 0.000 0.995 122 I CA -0.534 60.867 61.300 0.170 0.000 1.148 122 I CB 1.443 39.426 38.000 -0.028 0.000 1.323 122 I HN 0.567 nan 8.210 nan 0.000 0.461 123 Y N 3.302 123.629 120.300 0.046 0.000 2.353 123 Y HA 0.236 4.786 4.550 0.001 0.000 0.294 123 Y C 1.395 177.258 175.900 -0.062 0.000 1.135 123 Y CA 0.630 58.726 58.100 -0.006 0.000 1.176 123 Y CB 0.236 38.701 38.460 0.009 0.000 1.124 123 Y HN 0.730 nan 8.280 nan 0.000 0.537 124 R N -0.044 120.380 120.500 -0.127 0.000 3.989 124 R HA -0.230 4.111 4.340 0.001 0.000 0.377 124 R C -0.668 175.426 176.300 -0.344 0.000 1.158 124 R CA 1.121 57.104 56.100 -0.195 0.000 1.035 124 R CB -2.116 28.083 30.300 -0.169 0.000 1.557 124 R HN 0.356 nan 8.270 nan 0.000 0.551 125 D N 0.087 120.102 120.400 -0.642 0.000 2.992 125 D HA 0.153 4.793 4.640 0.001 0.000 0.372 125 D C -0.708 175.451 176.300 -0.235 0.000 1.374 125 D CA -0.234 53.441 54.000 -0.540 0.000 0.769 125 D CB 0.760 41.127 40.800 -0.723 0.000 1.215 125 D HN 0.002 nan 8.370 nan 0.000 0.473 126 V N 2.708 122.663 119.914 0.068 0.000 2.485 126 V HA 0.255 4.375 4.120 0.001 0.000 0.287 126 V C 0.413 176.515 176.094 0.014 0.000 1.022 126 V CA 0.500 62.934 62.300 0.224 0.000 1.067 126 V CB 0.303 32.261 31.823 0.225 0.000 0.967 126 V HN 0.338 nan 8.190 nan 0.000 0.479 127 K N 4.991 125.353 120.400 -0.063 0.000 2.610 127 K HA 0.426 4.746 4.320 0.001 0.000 0.278 127 K C -2.854 173.679 176.600 -0.111 0.000 0.964 127 K CA -1.484 54.618 56.287 -0.309 0.000 0.859 127 K CB 1.854 34.311 32.500 -0.072 0.000 1.434 127 K HN 0.144 nan 8.250 nan 0.000 0.410 128 P HA -0.149 nan 4.420 nan 0.000 0.222 128 P C 0.371 177.782 177.300 0.186 0.000 1.147 128 P CA 1.232 64.479 63.100 0.245 0.000 0.790 128 P CB 0.229 32.118 31.700 0.315 0.000 0.780 129 E N -0.147 120.087 120.200 0.057 0.000 2.204 129 E HA -0.112 4.239 4.350 0.001 0.000 0.195 129 E C 1.322 177.875 176.600 -0.079 0.000 0.990 129 E CA 0.859 57.268 56.400 0.014 0.000 0.821 129 E CB -0.657 29.047 29.700 0.006 0.000 0.750 129 E HN 0.222 nan 8.360 nan 0.000 0.477 130 N N -0.489 118.063 118.700 -0.247 0.000 2.268 130 N HA 0.101 4.842 4.740 0.001 0.000 0.204 130 N C -1.029 174.036 175.510 -0.742 0.000 1.124 130 N CA 0.126 52.900 53.050 -0.460 0.000 0.838 130 N CB 0.359 38.538 38.487 -0.514 0.000 0.994 130 N HN 0.035 nan 8.380 nan 0.000 0.489 131 F N 0.682 120.647 119.950 0.025 0.000 2.477 131 F HA 0.492 5.019 4.527 0.001 0.000 0.335 131 F C -0.025 175.796 175.800 0.034 0.000 1.130 131 F CA -0.837 57.187 58.000 0.040 0.000 0.948 131 F CB 1.636 40.678 39.000 0.069 0.000 1.154 131 F HN -0.361 nan 8.300 nan 0.000 0.439 132 L N 4.394 125.740 121.223 0.206 0.000 2.365 132 L HA 0.659 5.000 4.340 0.001 0.000 0.273 132 L C -0.096 176.863 176.870 0.147 0.000 1.000 132 L CA -1.448 53.448 54.840 0.094 0.000 0.819 132 L CB 1.944 44.018 42.059 0.025 0.000 1.284 132 L HN 0.448 nan 8.230 nan 0.000 0.418 133 V N -0.259 119.666 119.914 0.018 0.000 3.319 133 V HA 0.544 4.664 4.120 0.001 0.000 0.303 133 V C 0.881 176.997 176.094 0.037 0.000 1.094 133 V CA -0.328 62.002 62.300 0.050 0.000 1.106 133 V CB 0.415 32.178 31.823 -0.101 0.000 1.099 133 V HN 0.828 nan 8.190 nan 0.000 0.476 134 G N 0.749 109.598 108.800 0.081 0.000 2.651 134 G HA2 0.374 4.334 3.960 0.001 0.000 0.260 134 G HA3 0.374 4.334 3.960 0.001 0.000 0.260 134 G C -0.029 174.823 174.900 -0.080 0.000 1.216 134 G CA -0.511 44.568 45.100 -0.036 0.000 0.913 134 G HN 0.965 nan 8.290 nan 0.000 0.535 135 R N 0.547 120.997 120.500 -0.083 0.000 2.401 135 R HA 0.296 4.637 4.340 0.001 0.000 0.299 135 R C -2.039 174.225 176.300 -0.061 0.000 1.064 135 R CA -1.158 54.902 56.100 -0.066 0.000 1.000 135 R CB -0.033 30.239 30.300 -0.047 0.000 0.973 135 R HN 0.540 nan 8.270 nan 0.000 0.438 136 P HA 0.130 nan 4.420 nan 0.000 0.261 136 P C 0.484 177.761 177.300 -0.039 0.000 1.165 136 P CA 1.576 64.641 63.100 -0.057 0.000 0.759 136 P CB 0.191 31.870 31.700 -0.035 0.000 0.772 142 H N 1.848 120.917 119.070 -0.002 0.000 2.553 142 H HA 0.551 5.108 4.556 0.001 0.000 0.265 142 H C 0.819 176.162 175.328 0.024 0.000 0.964 142 H CA 0.606 56.666 56.048 0.019 0.000 1.156 142 H CB 0.866 30.537 29.762 -0.152 0.000 1.411 142 H HN 0.466 nan 8.280 nan 0.000 0.558 143 A N 1.329 124.189 122.820 0.066 0.000 2.371 143 A HA 0.361 4.681 4.320 0.001 0.000 0.257 143 A C -0.007 177.633 177.584 0.092 0.000 1.089 143 A CA -0.373 51.697 52.037 0.054 0.000 0.794 143 A CB 0.136 19.079 19.000 -0.095 0.000 1.029 143 A HN 0.270 nan 8.150 nan 0.000 0.488 144 I N 1.978 122.596 120.570 0.080 0.000 2.353 144 I HA 0.331 4.501 4.170 0.001 0.000 0.293 144 I C -0.394 175.733 176.117 0.017 0.000 0.992 144 I CA -0.381 61.000 61.300 0.134 0.000 1.268 144 I CB 0.977 39.078 38.000 0.169 0.000 1.387 144 I HN 0.697 nan 8.210 nan 0.000 0.478 145 H N 4.772 123.941 119.070 0.166 0.000 2.621 145 H HA 0.570 5.126 4.556 0.001 0.000 0.360 145 H C -0.724 174.730 175.328 0.210 0.000 1.163 145 H CA -0.640 55.505 56.048 0.162 0.000 1.194 145 H CB 2.562 32.393 29.762 0.115 0.000 1.649 145 H HN 0.523 nan 8.280 nan 0.000 0.532 146 I N 3.686 124.424 120.570 0.281 0.000 2.377 146 I HA 0.426 4.596 4.170 0.001 0.000 0.293 146 I C -0.802 175.339 176.117 0.040 0.000 0.987 146 I CA -0.573 60.774 61.300 0.079 0.000 1.185 146 I CB 0.368 38.353 38.000 -0.026 0.000 1.341 146 I HN 0.626 nan 8.210 nan 0.000 0.455 147 I N 3.277 123.738 120.570 -0.182 0.000 3.239 147 I HA 0.618 4.789 4.170 0.001 0.000 0.314 147 I C -1.101 174.815 176.117 -0.335 0.000 1.126 147 I CA -0.797 60.468 61.300 -0.059 0.000 0.973 147 I CB 1.854 39.880 38.000 0.043 0.000 1.252 147 I HN 0.611 nan 8.210 nan 0.000 0.463 148 D N 1.720 122.054 120.400 -0.110 0.000 4.161 148 D HA -0.199 4.441 4.640 0.001 0.000 0.246 148 D C -0.960 175.105 176.300 -0.392 0.000 1.064 148 D CA 0.709 54.634 54.000 -0.126 0.000 1.187 148 D CB -0.721 40.014 40.800 -0.107 0.000 0.871 148 D HN 0.578 nan 8.370 nan 0.000 0.413 149 F N 0.700 120.628 119.950 -0.037 0.000 2.819 149 F HA 0.367 4.895 4.527 0.001 0.000 0.294 149 F C 2.169 177.932 175.800 -0.061 0.000 1.166 149 F CA 0.064 57.995 58.000 -0.115 0.000 1.374 149 F CB 0.658 39.513 39.000 -0.243 0.000 0.956 149 F HN 0.366 nan 8.300 nan 0.000 0.509 150 G N 0.114 108.931 108.800 0.029 0.000 2.432 150 G HA2 -0.163 3.797 3.960 0.001 0.000 0.219 150 G HA3 -0.163 3.797 3.960 0.001 0.000 0.219 150 G C 1.445 176.331 174.900 -0.024 0.000 1.135 150 G CA 0.603 45.724 45.100 0.036 0.000 0.767 150 G HN 0.421 nan 8.290 nan 0.000 0.550 151 L N 0.376 121.507 121.223 -0.152 0.000 2.640 151 L HA 0.386 4.726 4.340 0.001 0.000 0.230 151 L C 1.736 178.479 176.870 -0.211 0.000 1.123 151 L CA -0.430 54.301 54.840 -0.183 0.000 0.900 151 L CB 0.085 41.987 42.059 -0.261 0.000 1.146 151 L HN 0.222 nan 8.230 nan 0.000 0.484 152 A N 1.131 123.795 122.820 -0.261 0.000 2.386 152 A HA 0.326 4.646 4.320 0.001 0.000 0.246 152 A C 0.097 177.445 177.584 -0.393 0.000 1.089 152 A CA 0.277 52.095 52.037 -0.364 0.000 0.790 152 A CB 0.481 19.178 19.000 -0.504 0.000 1.042 152 A HN 0.222 nan 8.150 nan 0.000 0.497 153 K N 0.389 120.600 120.400 -0.314 0.000 2.557 153 K HA 0.253 4.573 4.320 0.001 0.000 0.257 153 K C -1.186 175.412 176.600 -0.003 0.000 0.933 153 K CA -0.373 55.864 56.287 -0.083 0.000 0.820 153 K CB 1.336 33.833 32.500 -0.005 0.000 1.330 153 K HN 0.770 nan 8.250 nan 0.000 0.432 154 E N 3.358 123.615 120.200 0.095 0.000 2.299 154 E HA -0.007 4.344 4.350 0.001 0.000 0.272 154 E C -0.232 176.393 176.600 0.041 0.000 1.043 154 E CA 0.084 56.523 56.400 0.065 0.000 0.895 154 E CB 0.315 30.052 29.700 0.061 0.000 1.011 154 E HN 0.524 nan 8.360 nan 0.000 0.432 155 Y N 2.627 122.859 120.300 -0.112 0.000 2.457 155 Y HA 0.359 4.910 4.550 0.001 0.000 0.263 155 Y C 0.169 175.913 175.900 -0.259 0.000 1.164 155 Y CA -0.323 57.633 58.100 -0.241 0.000 1.274 155 Y CB 0.286 38.493 38.460 -0.421 0.000 1.097 155 Y HN 0.193 nan 8.280 nan 0.000 0.523 156 I N 2.567 122.792 120.570 -0.574 0.000 2.382 156 I HA 0.130 4.301 4.170 0.001 0.000 0.286 156 I C -0.433 175.587 176.117 -0.162 0.000 1.002 156 I CA -0.901 60.176 61.300 -0.372 0.000 1.135 156 I CB 1.069 38.788 38.000 -0.468 0.000 1.288 156 I HN 0.106 nan 8.210 nan 0.000 0.448 157 D N 9.125 129.491 120.400 -0.057 0.000 2.450 157 D HA 0.041 4.681 4.640 0.001 0.000 0.247 157 D C -1.680 174.603 176.300 -0.029 0.000 1.162 157 D CA -1.109 52.881 54.000 -0.017 0.000 0.879 157 D CB 1.819 42.633 40.800 0.023 0.000 1.163 157 D HN 0.260 nan 8.370 nan 0.000 0.472 158 P HA -0.007 nan 4.420 nan 0.000 0.227 158 P C 0.845 178.135 177.300 -0.016 0.000 1.161 158 P CA 0.932 64.015 63.100 -0.028 0.000 0.788 158 P CB 0.235 31.921 31.700 -0.024 0.000 0.822 159 E N 0.352 120.549 120.200 -0.006 0.000 2.042 159 E HA -0.094 4.257 4.350 0.001 0.000 0.189 159 E C 1.940 178.542 176.600 0.003 0.000 0.974 159 E CA 1.889 58.289 56.400 0.000 0.000 0.806 159 E CB -1.945 27.758 29.700 0.005 0.000 0.769 159 E HN 0.400 nan 8.360 nan 0.000 0.451 160 T N -3.455 111.105 114.554 0.009 0.000 3.023 160 T HA 0.253 4.604 4.350 0.001 0.000 0.266 160 T C 1.854 176.560 174.700 0.011 0.000 1.093 160 T CA 2.476 64.585 62.100 0.015 0.000 1.129 160 T CB -0.253 68.633 68.868 0.029 0.000 0.899 160 T HN 1.378 nan 8.240 nan 0.000 0.491 161 K N -0.964 119.435 120.400 -0.001 0.000 3.274 161 K HA -0.055 4.265 4.320 0.001 0.000 0.300 161 K C 0.297 176.900 176.600 0.005 0.000 1.230 161 K CA 2.044 58.325 56.287 -0.011 0.000 0.884 161 K CB -2.900 29.596 32.500 -0.007 0.000 1.242 161 K HN 1.338 nan 8.250 nan 0.000 0.467 162 K N 0.722 121.141 120.400 0.032 0.000 2.203 162 K HA 0.664 4.985 4.320 0.001 0.000 0.251 162 K C -0.225 176.468 176.600 0.154 0.000 0.944 162 K CA -0.195 56.145 56.287 0.089 0.000 0.829 162 K CB 1.041 33.594 32.500 0.088 0.000 1.125 162 K HN 0.793 nan 8.250 nan 0.000 0.430 163 H N 1.910 121.067 119.070 0.146 0.000 2.897 163 H HA 0.125 4.682 4.556 0.001 0.000 0.347 163 H C 0.560 176.075 175.328 0.312 0.000 1.068 163 H CA 0.186 56.383 56.048 0.247 0.000 1.426 163 H CB 0.288 30.321 29.762 0.451 0.000 1.410 163 H HN 0.670 nan 8.280 nan 0.000 0.597 164 I N 3.398 124.265 120.570 0.495 0.000 2.892 164 I HA 0.178 4.348 4.170 0.001 0.000 0.287 164 I C -2.168 174.311 176.117 0.604 0.000 1.205 164 I CA -1.729 59.829 61.300 0.431 0.000 1.409 164 I CB 0.180 38.342 38.000 0.269 0.000 1.367 164 I HN 0.378 nan 8.210 nan 0.000 0.597 165 P HA -0.005 nan 4.420 nan 0.000 0.272 165 P C -1.000 176.450 177.300 0.249 0.000 1.223 165 P CA 0.045 63.397 63.100 0.420 0.000 0.784 165 P CB 0.384 32.233 31.700 0.248 0.000 0.923 166 Y N 1.840 122.097 120.300 -0.071 0.000 2.497 166 Y HA 0.246 4.797 4.550 0.001 0.000 0.334 166 Y C 0.543 176.231 175.900 -0.352 0.000 1.199 166 Y CA 0.534 58.207 58.100 -0.713 0.000 1.425 166 Y CB 0.614 38.699 38.460 -0.625 0.000 1.291 166 Y HN 0.398 nan 8.280 nan 0.000 0.562 167 R N 4.408 124.235 120.500 -1.121 0.000 2.643 167 R HA 0.459 4.799 4.340 0.001 0.000 0.269 167 R C -1.606 174.169 176.300 -0.875 0.000 1.037 167 R CA -0.648 55.031 56.100 -0.700 0.000 0.894 167 R CB 1.649 31.756 30.300 -0.321 0.000 1.238 167 R HN 1.004 nan 8.270 nan 0.000 0.459 168 E N 0.200 120.069 120.200 -0.551 0.000 2.396 168 E HA 0.433 4.784 4.350 0.001 0.000 0.251 168 E C -0.677 175.746 176.600 -0.294 0.000 0.949 168 E CA -0.815 55.276 56.400 -0.514 0.000 0.834 168 E CB 1.235 30.603 29.700 -0.553 0.000 1.309 168 E HN 0.956 nan 8.360 nan 0.000 0.405 169 H N -0.792 118.186 119.070 -0.153 0.000 2.776 169 H HA -0.140 4.417 4.556 0.001 0.000 0.300 169 H C -0.631 174.629 175.328 -0.113 0.000 1.161 169 H CA 0.393 56.375 56.048 -0.111 0.000 1.147 169 H CB -1.086 28.625 29.762 -0.084 0.000 1.366 169 H HN -0.005 nan 8.280 nan 0.000 0.397 170 K N 1.391 121.738 120.400 -0.088 0.000 2.258 170 K HA 0.275 4.596 4.320 0.001 0.000 0.264 170 K C 0.829 177.371 176.600 -0.096 0.000 1.007 170 K CA 0.266 56.498 56.287 -0.092 0.000 0.941 170 K CB 0.991 33.415 32.500 -0.127 0.000 0.966 170 K HN 0.366 nan 8.250 nan 0.000 0.480 171 S N 1.572 117.216 115.700 -0.093 0.000 2.578 171 S HA 0.450 4.920 4.470 0.001 0.000 0.283 171 S C 0.096 174.588 174.600 -0.181 0.000 1.195 171 S CA -0.945 57.188 58.200 -0.112 0.000 1.050 171 S CB 0.664 63.822 63.200 -0.069 0.000 1.012 171 S HN 0.412 nan 8.310 nan 0.000 0.511 172 L N 2.455 123.507 121.223 -0.285 0.000 2.265 172 L HA 0.467 4.807 4.340 0.001 0.000 0.288 172 L C 0.282 176.911 176.870 -0.401 0.000 1.058 172 L CA -0.123 54.411 54.840 -0.510 0.000 0.809 172 L CB 1.393 42.831 42.059 -1.035 0.000 1.179 172 L HN 0.770 nan 8.230 nan 0.000 0.429 173 T N 2.040 116.438 114.554 -0.259 0.000 2.900 173 T HA 0.844 5.195 4.350 0.001 0.000 0.295 173 T C -0.254 174.396 174.700 -0.083 0.000 1.044 173 T CA -0.118 61.926 62.100 -0.094 0.000 0.995 173 T CB 1.984 70.814 68.868 -0.063 0.000 1.072 173 T HN 0.918 nan 8.240 nan 0.000 0.473 174 G N 1.283 110.099 108.800 0.027 0.000 2.340 174 G HA2 0.126 4.086 3.960 0.001 0.000 0.527 174 G HA3 0.126 4.086 3.960 0.001 0.000 0.527 174 G C -0.781 174.192 174.900 0.122 0.000 1.381 174 G CA -0.934 44.178 45.100 0.020 0.000 1.001 174 G HN 0.719 nan 8.290 nan 0.000 0.626 175 T N 1.667 116.265 114.554 0.074 0.000 2.727 175 T HA 0.503 4.853 4.350 0.001 0.000 0.295 175 T C 1.746 176.475 174.700 0.049 0.000 0.915 175 T CA 0.924 63.061 62.100 0.062 0.000 1.066 175 T CB 1.207 70.144 68.868 0.114 0.000 0.891 175 T HN 1.581 nan 8.240 nan 0.000 0.516 176 A N 4.331 127.167 122.820 0.028 0.000 1.948 176 A HA -0.176 4.145 4.320 0.001 0.000 0.220 176 A C 2.331 179.896 177.584 -0.030 0.000 1.177 176 A CA 1.522 53.582 52.037 0.039 0.000 0.636 176 A CB -0.455 18.492 19.000 -0.088 0.000 0.815 176 A HN 0.790 nan 8.150 nan 0.000 0.449 177 R N -1.873 118.533 120.500 -0.157 0.000 2.096 177 R HA -0.178 4.163 4.340 0.001 0.000 0.235 177 R C 1.350 177.489 176.300 -0.269 0.000 1.127 177 R CA 1.995 57.942 56.100 -0.255 0.000 0.968 177 R CB -0.254 29.635 30.300 -0.685 0.000 0.861 177 R HN 0.638 nan 8.270 nan 0.000 0.440 178 Y N 0.048 120.383 120.300 0.058 0.000 2.458 178 Y HA 0.154 4.705 4.550 0.001 0.000 0.254 178 Y C 0.880 176.895 175.900 0.190 0.000 1.120 178 Y CA -0.326 57.838 58.100 0.106 0.000 1.282 178 Y CB -0.095 38.376 38.460 0.018 0.000 1.109 178 Y HN 0.072 nan 8.280 nan 0.000 0.526 179 M N 0.703 120.386 119.600 0.139 0.000 2.252 179 M HA 0.229 4.709 4.480 0.001 0.000 0.333 179 M C 0.710 177.105 176.300 0.160 0.000 1.111 179 M CA -0.158 55.178 55.300 0.060 0.000 1.140 179 M CB 0.549 33.046 32.600 -0.172 0.000 1.538 179 M HN 0.170 nan 8.290 nan 0.000 0.448 180 S N 2.621 118.402 115.700 0.134 0.000 2.589 180 S HA 0.212 4.683 4.470 0.001 0.000 0.265 180 S C 0.899 175.593 174.600 0.157 0.000 1.342 180 S CA -0.627 57.672 58.200 0.165 0.000 1.005 180 S CB 0.523 63.762 63.200 0.064 0.000 0.909 180 S HN 0.809 nan 8.310 nan 0.000 0.555 181 I N 1.151 121.804 120.570 0.139 0.000 2.226 181 I HA -0.172 3.999 4.170 0.001 0.000 0.245 181 I C 2.169 178.329 176.117 0.072 0.000 1.100 181 I CA 1.070 62.424 61.300 0.090 0.000 1.374 181 I CB -0.505 37.510 38.000 0.026 0.000 1.057 181 I HN 0.639 nan 8.210 nan 0.000 0.413 182 N N 0.197 118.922 118.700 0.042 0.000 2.331 182 N HA -0.104 4.637 4.740 0.001 0.000 0.180 182 N C 1.799 177.303 175.510 -0.011 0.000 1.019 182 N CA 1.375 54.436 53.050 0.018 0.000 0.881 182 N CB -0.313 38.191 38.487 0.028 0.000 0.972 182 N HN 0.312 nan 8.380 nan 0.000 0.435 183 T N 0.444 114.985 114.554 -0.021 0.000 2.708 183 T HA -0.106 4.244 4.350 0.001 0.000 0.266 183 T C 1.591 176.215 174.700 -0.127 0.000 1.037 183 T CA 0.908 62.952 62.100 -0.094 0.000 1.146 183 T CB -0.323 68.468 68.868 -0.130 0.000 0.865 183 T HN 0.333 nan 8.240 nan 0.000 0.435 184 H N 0.979 119.992 119.070 -0.094 0.000 2.390 184 H HA -0.009 4.548 4.556 0.001 0.000 0.298 184 H C 1.996 177.262 175.328 -0.103 0.000 1.106 184 H CA 1.118 57.105 56.048 -0.102 0.000 1.297 184 H CB -0.379 29.328 29.762 -0.091 0.000 1.375 184 H HN 0.308 nan 8.280 nan 0.000 0.509 185 L N -0.492 120.748 121.223 0.028 0.000 2.610 185 L HA 0.046 4.386 4.340 0.001 0.000 0.232 185 L C 1.579 178.388 176.870 -0.102 0.000 1.149 185 L CA 0.590 55.411 54.840 -0.032 0.000 0.872 185 L CB 0.115 42.153 42.059 -0.034 0.000 0.992 185 L HN 0.400 nan 8.230 nan 0.000 0.447 186 G N -0.052 108.673 108.800 -0.124 0.000 2.141 186 G HA2 -0.276 3.685 3.960 0.001 0.000 0.242 186 G HA3 -0.276 3.685 3.960 0.001 0.000 0.242 186 G C 0.194 174.958 174.900 -0.226 0.000 0.982 186 G CA -0.175 44.824 45.100 -0.169 0.000 0.662 186 G HN 0.287 nan 8.290 nan 0.000 0.527 187 K N 0.551 120.825 120.400 -0.211 0.000 2.237 187 K HA 0.491 4.811 4.320 0.001 0.000 0.270 187 K C 0.557 177.019 176.600 -0.229 0.000 1.015 187 K CA -0.470 55.647 56.287 -0.284 0.000 0.949 187 K CB 0.657 33.045 32.500 -0.186 0.000 0.976 187 K HN 0.269 nan 8.250 nan 0.000 0.472 188 E N 2.159 122.167 120.200 -0.321 0.000 2.558 188 E HA -0.126 4.224 4.350 0.001 0.000 0.255 188 E C -0.776 175.889 176.600 0.109 0.000 0.968 188 E CA 0.664 56.992 56.400 -0.121 0.000 0.939 188 E CB 0.315 29.928 29.700 -0.146 0.000 0.921 188 E HN 0.257 nan 8.360 nan 0.000 0.477 189 Q N 2.404 122.251 119.800 0.079 0.000 2.352 189 Q HA 0.311 4.652 4.340 0.001 0.000 0.260 189 Q C -0.363 175.686 176.000 0.082 0.000 0.976 189 Q CA 0.096 55.944 55.803 0.076 0.000 0.881 189 Q CB 1.054 29.789 28.738 -0.005 0.000 1.235 189 Q HN 0.751 nan 8.270 nan 0.000 0.419 190 S N 1.093 116.771 115.700 -0.037 0.000 2.911 190 S HA 0.427 4.897 4.470 0.001 0.000 0.319 190 S C 0.493 174.895 174.600 -0.330 0.000 1.154 190 S CA -1.012 57.004 58.200 -0.306 0.000 0.857 190 S CB 0.996 63.790 63.200 -0.677 0.000 1.279 190 S HN 0.655 nan 8.310 nan 0.000 0.593 191 R N 1.127 121.296 120.500 -0.551 0.000 2.103 191 R HA -0.135 4.206 4.340 0.001 0.000 0.242 191 R C 2.602 178.770 176.300 -0.221 0.000 1.142 191 R CA 1.998 57.710 56.100 -0.647 0.000 0.960 191 R CB -0.577 29.239 30.300 -0.807 0.000 0.858 191 R HN 0.751 nan 8.270 nan 0.000 0.439 192 R N 0.697 121.089 120.500 -0.180 0.000 2.117 192 R HA -0.154 4.186 4.340 0.001 0.000 0.243 192 R C 1.040 177.328 176.300 -0.020 0.000 1.143 192 R CA 1.979 58.027 56.100 -0.086 0.000 0.968 192 R CB -0.489 29.753 30.300 -0.097 0.000 0.863 192 R HN 0.228 nan 8.270 nan 0.000 0.444 193 D N 0.875 121.266 120.400 -0.015 0.000 2.194 193 D HA -0.085 4.556 4.640 0.001 0.000 0.204 193 D C 1.215 177.553 176.300 0.064 0.000 0.964 193 D CA 0.948 54.959 54.000 0.019 0.000 0.846 193 D CB -0.156 40.650 40.800 0.011 0.000 0.962 193 D HN 0.281 nan 8.370 nan 0.000 0.490 194 D N 0.925 121.395 120.400 0.116 0.000 2.097 194 D HA -0.088 4.553 4.640 0.001 0.000 0.195 194 D C 2.389 178.794 176.300 0.175 0.000 0.989 194 D CA 0.505 54.622 54.000 0.196 0.000 0.827 194 D CB -0.263 40.741 40.800 0.341 0.000 0.966 194 D HN 0.250 nan 8.370 nan 0.000 0.456 195 L N 0.593 121.931 121.223 0.191 0.000 2.156 195 L HA -0.082 4.258 4.340 0.001 0.000 0.208 195 L C 2.456 179.426 176.870 0.168 0.000 1.095 195 L CA 0.846 55.814 54.840 0.214 0.000 0.770 195 L CB -0.404 41.759 42.059 0.174 0.000 0.914 195 L HN 0.050 nan 8.230 nan 0.000 0.439 196 E N 0.898 121.127 120.200 0.049 0.000 2.072 196 E HA -0.213 4.137 4.350 0.001 0.000 0.191 196 E C 2.271 178.765 176.600 -0.176 0.000 0.985 196 E CA 1.183 57.547 56.400 -0.060 0.000 0.801 196 E CB 0.041 29.685 29.700 -0.093 0.000 0.750 196 E HN 0.411 nan 8.360 nan 0.000 0.452 197 A N 1.246 124.048 122.820 -0.031 0.000 1.933 197 A HA -0.152 4.168 4.320 0.001 0.000 0.218 197 A C 2.217 179.758 177.584 -0.071 0.000 1.175 197 A CA 1.086 53.160 52.037 0.062 0.000 0.628 197 A CB -0.664 18.412 19.000 0.127 0.000 0.814 197 A HN 0.329 nan 8.150 nan 0.000 0.444 198 L N -0.776 120.347 121.223 -0.167 0.000 2.012 198 L HA -0.187 4.153 4.340 0.001 0.000 0.210 198 L C 2.867 179.090 176.870 -1.079 0.000 1.073 198 L CA 1.344 55.826 54.840 -0.598 0.000 0.748 198 L CB -1.053 40.781 42.059 -0.376 0.000 0.891 198 L HN 0.513 nan 8.230 nan 0.000 0.431 199 G N -1.215 107.349 108.800 -0.394 0.000 2.440 199 G HA2 -0.281 3.680 3.960 0.001 0.000 0.218 199 G HA3 -0.281 3.680 3.960 0.001 0.000 0.218 199 G C 1.235 176.113 174.900 -0.037 0.000 1.154 199 G CA 0.940 45.985 45.100 -0.093 0.000 0.767 199 G HN 0.480 nan 8.290 nan 0.000 0.552 200 H N -0.948 118.153 119.070 0.051 0.000 2.353 200 H HA 0.033 4.589 4.556 0.001 0.000 0.300 200 H C 2.479 177.851 175.328 0.073 0.000 1.090 200 H CA 1.301 57.460 56.048 0.185 0.000 1.327 200 H CB -0.039 29.917 29.762 0.322 0.000 1.383 200 H HN 0.328 nan 8.280 nan 0.000 0.508 201 M N 0.292 119.852 119.600 -0.067 0.000 2.175 201 M HA -0.161 4.319 4.480 0.001 0.000 0.264 201 M C 1.100 177.111 176.300 -0.481 0.000 1.063 201 M CA 1.437 56.484 55.300 -0.422 0.000 1.119 201 M CB 0.061 32.193 32.600 -0.779 0.000 1.377 201 M HN 0.134 nan 8.290 nan 0.000 0.415 202 F N 0.219 120.039 119.950 -0.216 0.000 2.134 202 F HA -0.209 4.318 4.527 0.001 0.000 0.299 202 F C 2.264 178.006 175.800 -0.097 0.000 1.097 202 F CA 1.122 59.044 58.000 -0.130 0.000 1.264 202 F CB -1.162 37.738 39.000 -0.167 0.000 1.001 202 F HN 0.182 nan 8.300 nan 0.000 0.479 203 M N -1.312 118.353 119.600 0.108 0.000 2.200 203 M HA -0.187 4.294 4.480 0.001 0.000 0.265 203 M C 2.200 178.488 176.300 -0.020 0.000 1.066 203 M CA 1.156 56.455 55.300 -0.001 0.000 1.127 203 M CB -1.529 31.120 32.600 0.083 0.000 1.379 203 M HN 0.263 nan 8.290 nan 0.000 0.420 204 Y N 1.283 121.508 120.300 -0.125 0.000 2.053 204 Y HA -0.309 4.241 4.550 0.001 0.000 0.277 204 Y C 2.029 177.882 175.900 -0.078 0.000 1.159 204 Y CA 1.920 59.927 58.100 -0.155 0.000 1.125 204 Y CB -0.728 37.612 38.460 -0.200 0.000 0.969 204 Y HN 0.048 nan 8.280 nan 0.000 0.492 205 F N -0.037 119.783 119.950 -0.217 0.000 2.126 205 F HA -0.238 4.289 4.527 0.001 0.000 0.299 205 F C 2.380 178.174 175.800 -0.010 0.000 1.096 205 F CA 1.324 59.178 58.000 -0.245 0.000 1.255 205 F CB -1.299 37.755 39.000 0.091 0.000 0.997 205 F HN 0.134 nan 8.300 nan 0.000 0.479 206 L N -0.756 120.521 121.223 0.090 0.000 2.044 206 L HA -0.135 4.206 4.340 0.001 0.000 0.205 206 L C 2.518 179.337 176.870 -0.085 0.000 1.075 206 L CA 1.238 56.005 54.840 -0.122 0.000 0.747 206 L CB -0.472 41.201 42.059 -0.643 0.000 0.903 206 L HN -0.002 nan 8.230 nan 0.000 0.435 207 R N -0.605 119.818 120.500 -0.128 0.000 2.153 207 R HA 0.042 4.383 4.340 0.001 0.000 0.218 207 R C 1.607 177.963 176.300 0.093 0.000 1.072 207 R CA 0.827 56.980 56.100 0.089 0.000 0.990 207 R CB -0.060 30.266 30.300 0.043 0.000 0.889 207 R HN 0.501 nan 8.270 nan 0.000 0.452 208 G N 0.160 108.997 108.800 0.061 0.000 2.258 208 G HA2 -0.301 3.660 3.960 0.001 0.000 0.233 208 G HA3 -0.301 3.660 3.960 0.001 0.000 0.233 208 G C 0.165 175.071 174.900 0.011 0.000 1.006 208 G CA 0.186 45.327 45.100 0.068 0.000 0.620 208 G HN 0.557 nan 8.290 nan 0.000 0.511 209 S N -1.114 114.583 115.700 -0.005 0.000 2.611 209 S HA 0.767 5.237 4.470 0.001 0.000 0.268 209 S C -1.063 173.499 174.600 -0.064 0.000 1.156 209 S CA -0.810 57.411 58.200 0.034 0.000 0.817 209 S CB 1.892 65.100 63.200 0.015 0.000 1.122 209 S HN 0.884 nan 8.310 nan 0.000 0.466 210 L N 1.455 122.553 121.223 -0.208 0.000 2.334 210 L HA 0.547 4.888 4.340 0.001 0.000 0.276 210 L C -1.607 174.825 176.870 -0.731 0.000 1.014 210 L CA -2.586 51.849 54.840 -0.675 0.000 0.815 210 L CB 2.283 43.669 42.059 -1.122 0.000 1.268 210 L HN 0.564 nan 8.230 nan 0.000 0.428 211 P HA -0.114 nan 4.420 nan 0.000 0.234 211 P C 0.557 177.753 177.300 -0.173 0.000 1.167 211 P CA 0.887 63.795 63.100 -0.320 0.000 0.763 211 P CB -0.067 31.546 31.700 -0.145 0.000 0.835 212 W N -1.028 120.246 121.300 -0.044 0.000 3.220 212 W HA 0.419 5.080 4.660 0.001 0.000 0.328 212 W C 0.405 176.878 176.519 -0.077 0.000 1.205 212 W CA -0.738 56.566 57.345 -0.068 0.000 1.773 212 W CB -1.347 28.052 29.460 -0.102 0.000 1.086 212 W HN -0.182 nan 8.180 nan 0.000 0.622 213 Q N 1.035 120.745 119.800 -0.151 0.000 2.361 213 Q HA 0.336 4.677 4.340 0.001 0.000 0.276 213 Q C 1.412 177.401 176.000 -0.019 0.000 1.022 213 Q CA 1.537 57.297 55.803 -0.072 0.000 0.898 213 Q CB 0.758 29.435 28.738 -0.102 0.000 1.246 213 Q HN 0.536 nan 8.270 nan 0.000 0.410 214 G N 1.922 110.718 108.800 -0.006 0.000 2.176 214 G HA2 -0.265 3.695 3.960 0.001 0.000 0.253 214 G HA3 -0.265 3.695 3.960 0.001 0.000 0.253 214 G C -0.058 174.844 174.900 0.003 0.000 0.979 214 G CA -0.268 44.831 45.100 -0.003 0.000 0.641 214 G HN 0.472 nan 8.290 nan 0.000 0.530 215 L N 0.591 121.822 121.223 0.014 0.000 2.380 215 L HA 0.511 4.851 4.340 0.001 0.000 0.273 215 L C 0.703 177.568 176.870 -0.008 0.000 1.138 215 L CA -0.020 54.828 54.840 0.013 0.000 0.832 215 L CB 0.891 42.971 42.059 0.035 0.000 1.124 215 L HN 0.106 nan 8.230 nan 0.000 0.454 216 K N 2.632 123.027 120.400 -0.009 0.000 2.385 216 K HA 0.908 5.229 4.320 0.001 0.000 0.248 216 K C -0.994 175.597 176.600 -0.014 0.000 0.955 216 K CA -0.805 55.471 56.287 -0.018 0.000 0.816 216 K CB 2.530 35.022 32.500 -0.014 0.000 1.250 216 K HN 0.625 nan 8.250 nan 0.000 0.434 217 A N 0.600 123.410 122.820 -0.018 0.000 2.583 217 A HA 0.354 4.674 4.320 0.001 0.000 0.289 217 A C -0.444 177.134 177.584 -0.008 0.000 1.151 217 A CA -0.625 51.406 52.037 -0.010 0.000 0.695 217 A CB 0.878 19.873 19.000 -0.008 0.000 1.290 217 A HN 0.704 nan 8.150 nan 0.000 0.419 218 D N 0.378 120.777 120.400 -0.002 0.000 2.218 218 D HA 0.028 4.668 4.640 0.001 0.000 0.204 218 D C 0.960 177.261 176.300 0.001 0.000 0.976 218 D CA 2.315 56.315 54.000 0.000 0.000 0.853 218 D CB -0.021 40.782 40.800 0.004 0.000 0.939 218 D HN 0.805 nan 8.370 nan 0.000 0.481 219 T N -3.989 110.566 114.554 0.002 0.000 2.816 219 T HA 0.415 4.765 4.350 0.001 0.000 0.299 219 T C 1.081 175.780 174.700 -0.002 0.000 1.230 219 T CA -0.801 61.303 62.100 0.006 0.000 1.007 219 T CB 0.984 69.865 68.868 0.021 0.000 1.289 219 T HN -0.172 nan 8.240 nan 0.000 0.508 220 L N 0.582 121.803 121.223 -0.002 0.000 2.093 220 L HA 0.038 4.378 4.340 0.001 0.000 0.208 220 L C 2.926 179.827 176.870 0.052 0.000 1.085 220 L CA 1.416 56.233 54.840 -0.039 0.000 0.755 220 L CB -0.437 41.605 42.059 -0.027 0.000 0.904 220 L HN 0.818 nan 8.230 nan 0.000 0.435 221 K N 0.619 121.102 120.400 0.138 0.000 2.026 221 K HA -0.218 4.102 4.320 0.001 0.000 0.208 221 K C 1.911 178.610 176.600 0.166 0.000 1.048 221 K CA 1.664 58.078 56.287 0.212 0.000 0.929 221 K CB 0.008 32.579 32.500 0.119 0.000 0.713 221 K HN 0.316 nan 8.250 nan 0.000 0.439 222 E N -0.042 120.208 120.200 0.084 0.000 2.150 222 E HA -0.179 4.172 4.350 0.001 0.000 0.193 222 E C 2.166 178.793 176.600 0.044 0.000 0.985 222 E CA 0.616 57.050 56.400 0.057 0.000 0.814 222 E CB 0.021 29.739 29.700 0.030 0.000 0.752 222 E HN 0.257 nan 8.360 nan 0.000 0.466 223 R N 0.041 120.547 120.500 0.010 0.000 2.073 223 R HA -0.184 4.157 4.340 0.001 0.000 0.234 223 R C 1.941 178.238 176.300 -0.005 0.000 1.134 223 R CA 1.373 57.449 56.100 -0.041 0.000 0.952 223 R CB -0.189 30.032 30.300 -0.131 0.000 0.850 223 R HN 0.178 nan 8.270 nan 0.000 0.433 224 Y N 0.869 121.196 120.300 0.045 0.000 2.114 224 Y HA -0.305 4.246 4.550 0.001 0.000 0.282 224 Y C 2.697 178.664 175.900 0.110 0.000 1.165 224 Y CA 1.701 59.873 58.100 0.121 0.000 1.148 224 Y CB -0.429 38.078 38.460 0.078 0.000 0.972 224 Y HN 0.186 nan 8.280 nan 0.000 0.504 225 Q N 0.575 120.494 119.800 0.198 0.000 2.050 225 Q HA -0.219 4.121 4.340 0.001 0.000 0.202 225 Q C 2.284 178.267 176.000 -0.029 0.000 0.980 225 Q CA 1.512 57.357 55.803 0.071 0.000 0.840 225 Q CB -0.215 28.558 28.738 0.058 0.000 0.898 225 Q HN 0.466 nan 8.270 nan 0.000 0.424 226 K N 0.110 120.502 120.400 -0.013 0.000 2.057 226 K HA -0.106 4.215 4.320 0.001 0.000 0.207 226 K C 2.165 178.716 176.600 -0.083 0.000 1.049 226 K CA 1.072 57.337 56.287 -0.036 0.000 0.931 226 K CB -0.099 32.394 32.500 -0.010 0.000 0.714 226 K HN 0.176 nan 8.250 nan 0.000 0.440 227 I N 0.031 120.540 120.570 -0.102 0.000 2.315 227 I HA -0.163 4.007 4.170 0.001 0.000 0.248 227 I C 2.352 178.139 176.117 -0.549 0.000 1.117 227 I CA 1.166 62.355 61.300 -0.186 0.000 1.404 227 I CB -0.398 37.563 38.000 -0.065 0.000 1.071 227 I HN 0.337 nan 8.210 nan 0.000 0.419 228 G N 0.555 108.861 108.800 -0.824 0.000 2.404 228 G HA2 -0.238 3.722 3.960 0.001 0.000 0.215 228 G HA3 -0.238 3.722 3.960 0.001 0.000 0.215 228 G C 1.213 175.839 174.900 -0.457 0.000 1.174 228 G CA 0.841 45.322 45.100 -1.033 0.000 0.780 228 G HN 0.262 nan 8.290 nan 0.000 0.537 229 D N 0.346 120.587 120.400 -0.264 0.000 2.133 229 D HA -0.096 4.544 4.640 0.001 0.000 0.195 229 D C 2.677 178.908 176.300 -0.115 0.000 0.997 229 D CA 1.620 55.535 54.000 -0.142 0.000 0.840 229 D CB -0.624 40.128 40.800 -0.081 0.000 0.947 229 D HN 0.254 nan 8.370 nan 0.000 0.452 230 T N 0.556 115.042 114.554 -0.112 0.000 2.857 230 T HA -0.067 4.284 4.350 0.001 0.000 0.266 230 T C 1.841 176.535 174.700 -0.010 0.000 1.048 230 T CA 0.853 62.950 62.100 -0.005 0.000 1.139 230 T CB 0.023 68.952 68.868 0.102 0.000 0.874 230 T HN 0.174 nan 8.240 nan 0.000 0.455 231 K N 0.918 121.153 120.400 -0.275 0.000 2.063 231 K HA -0.044 4.277 4.320 0.001 0.000 0.208 231 K C 2.582 179.095 176.600 -0.145 0.000 1.048 231 K CA 1.122 57.152 56.287 -0.429 0.000 0.928 231 K CB -0.118 31.887 32.500 -0.824 0.000 0.713 231 K HN 0.219 nan 8.250 nan 0.000 0.442 232 R N 0.061 120.479 120.500 -0.137 0.000 2.115 232 R HA -0.035 4.305 4.340 0.001 0.000 0.230 232 R C 1.942 178.239 176.300 -0.006 0.000 1.111 232 R CA 1.141 57.206 56.100 -0.058 0.000 0.976 232 R CB -0.092 30.167 30.300 -0.069 0.000 0.870 232 R HN 0.138 nan 8.270 nan 0.000 0.445 233 A N 0.314 123.136 122.820 0.003 0.000 2.251 233 A HA 0.079 4.400 4.320 0.001 0.000 0.209 233 A C 0.188 177.816 177.584 0.072 0.000 1.187 233 A CA 0.271 52.328 52.037 0.033 0.000 0.823 233 A CB 0.345 19.360 19.000 0.025 0.000 0.846 233 A HN 0.025 nan 8.150 nan 0.000 0.486 234 T N 2.951 117.570 114.554 0.108 0.000 2.770 234 T HA 0.473 4.823 4.350 0.001 0.000 0.297 234 T C -2.848 171.946 174.700 0.157 0.000 0.997 234 T CA -1.032 61.166 62.100 0.163 0.000 0.949 234 T CB 1.353 70.393 68.868 0.287 0.000 0.941 234 T HN 0.080 nan 8.240 nan 0.000 0.457 235 P HA 0.325 nan 4.420 nan 0.000 0.275 235 P C 0.926 178.318 177.300 0.154 0.000 1.227 235 P CA -0.493 62.681 63.100 0.122 0.000 0.781 235 P CB 0.692 32.450 31.700 0.096 0.000 0.906 236 I N 1.159 121.825 120.570 0.160 0.000 2.315 236 I HA -0.314 3.856 4.170 0.001 0.000 0.251 236 I C 1.703 177.923 176.117 0.173 0.000 1.125 236 I CA 1.649 63.061 61.300 0.187 0.000 1.392 236 I CB -0.349 37.758 38.000 0.177 0.000 1.065 236 I HN 0.427 nan 8.210 nan 0.000 0.424 237 E N 0.192 120.476 120.200 0.140 0.000 2.118 237 E HA -0.174 4.177 4.350 0.001 0.000 0.195 237 E C 2.191 178.866 176.600 0.126 0.000 0.992 237 E CA 1.210 57.684 56.400 0.124 0.000 0.804 237 E CB -0.249 29.509 29.700 0.096 0.000 0.741 237 E HN 0.307 nan 8.360 nan 0.000 0.458 238 V N 0.298 120.288 119.914 0.126 0.000 2.379 238 V HA -0.136 3.985 4.120 0.001 0.000 0.243 238 V C 2.117 178.299 176.094 0.148 0.000 1.035 238 V CA 1.062 63.434 62.300 0.120 0.000 1.035 238 V CB -0.369 31.518 31.823 0.107 0.000 0.673 238 V HN 0.202 nan 8.190 nan 0.000 0.457 239 L N 0.260 121.587 121.223 0.174 0.000 2.042 239 L HA -0.184 4.157 4.340 0.001 0.000 0.210 239 L C 1.950 178.955 176.870 0.226 0.000 1.076 239 L CA 2.250 57.202 54.840 0.188 0.000 0.749 239 L CB -0.545 41.660 42.059 0.242 0.000 0.893 239 L HN 0.421 nan 8.230 nan 0.000 0.432 240 C N -0.501 118.946 119.300 0.246 0.000 2.855 240 C HA 0.177 4.638 4.460 0.001 0.000 0.279 240 C C 0.988 176.175 174.990 0.327 0.000 1.270 240 C CA -0.931 58.277 59.018 0.317 0.000 1.702 240 C CB -1.526 26.373 27.740 0.265 0.000 1.949 240 C HN 0.470 nan 8.230 nan 0.000 0.618 241 E N 1.994 122.330 120.200 0.226 0.000 2.529 241 E HA -0.084 4.266 4.350 0.001 0.000 0.259 241 E C 0.209 176.827 176.600 0.031 0.000 0.966 241 E CA 0.643 57.116 56.400 0.122 0.000 0.937 241 E CB 0.119 29.872 29.700 0.088 0.000 0.923 241 E HN 0.468 nan 8.360 nan 0.000 0.468 242 N N 1.568 120.223 118.700 -0.076 0.000 2.878 242 N HA -0.200 4.541 4.740 0.001 0.000 0.247 242 N C -1.482 173.692 175.510 -0.561 0.000 1.021 242 N CA 1.427 54.297 53.050 -0.299 0.000 0.873 242 N CB -1.446 36.800 38.487 -0.402 0.000 1.128 242 N HN 0.364 nan 8.380 nan 0.000 0.571 243 F N -0.312 119.675 119.950 0.062 0.000 2.593 243 F HA 0.580 5.108 4.527 0.001 0.000 0.320 243 F C -1.709 174.132 175.800 0.068 0.000 1.060 243 F CA -2.221 55.819 58.000 0.067 0.000 0.940 243 F CB 1.110 40.158 39.000 0.080 0.000 1.268 243 F HN -0.316 nan 8.300 nan 0.000 0.475 244 P HA -0.060 nan 4.420 nan 0.000 0.266 244 P C 0.410 177.817 177.300 0.179 0.000 1.186 244 P CA 0.360 63.560 63.100 0.167 0.000 0.767 244 P CB 0.693 32.477 31.700 0.140 0.000 0.820 245 E N 2.350 122.633 120.200 0.140 0.000 2.153 245 E HA -0.224 4.126 4.350 0.001 0.000 0.194 245 E C 1.367 178.072 176.600 0.176 0.000 0.988 245 E CA 1.472 57.958 56.400 0.144 0.000 0.811 245 E CB -0.363 29.401 29.700 0.107 0.000 0.746 245 E HN 0.400 nan 8.360 nan 0.000 0.466 246 E N 0.166 120.476 120.200 0.184 0.000 2.209 246 E HA -0.211 4.139 4.350 0.001 0.000 0.196 246 E C 1.871 178.699 176.600 0.380 0.000 0.993 246 E CA 0.967 57.510 56.400 0.240 0.000 0.819 246 E CB -0.408 29.464 29.700 0.286 0.000 0.745 246 E HN 0.387 nan 8.360 nan 0.000 0.477 247 M N 0.955 120.755 119.600 0.333 0.000 2.086 247 M HA -0.053 4.427 4.480 0.001 0.000 0.261 247 M C 2.468 178.980 176.300 0.354 0.000 1.067 247 M CA 1.584 57.086 55.300 0.336 0.000 1.116 247 M CB -1.330 31.399 32.600 0.216 0.000 1.348 247 M HN 0.162 nan 8.290 nan 0.000 0.407 248 A N -0.041 122.947 122.820 0.280 0.000 1.873 248 A HA -0.129 4.192 4.320 0.001 0.000 0.215 248 A C 2.344 180.079 177.584 0.251 0.000 1.186 248 A CA 2.278 54.465 52.037 0.251 0.000 0.616 248 A CB -1.220 17.901 19.000 0.202 0.000 0.823 248 A HN 0.494 nan 8.150 nan 0.000 0.442 249 T N -1.337 113.357 114.554 0.233 0.000 2.665 249 T HA -0.235 4.116 4.350 0.001 0.000 0.268 249 T C 1.746 176.591 174.700 0.241 0.000 1.035 249 T CA 1.833 64.060 62.100 0.212 0.000 1.151 249 T CB -0.521 68.444 68.868 0.162 0.000 0.862 249 T HN 0.572 nan 8.240 nan 0.000 0.438 250 Y N 1.396 121.777 120.300 0.136 0.000 2.097 250 Y HA -0.152 4.398 4.550 0.001 0.000 0.282 250 Y C 2.168 178.197 175.900 0.214 0.000 1.152 250 Y CA 1.348 59.524 58.100 0.126 0.000 1.136 250 Y CB -0.431 38.172 38.460 0.238 0.000 0.975 250 Y HN 0.107 nan 8.280 nan 0.000 0.498 251 L N -0.279 121.200 121.223 0.426 0.000 2.093 251 L HA -0.219 4.121 4.340 0.001 0.000 0.208 251 L C 2.690 179.655 176.870 0.158 0.000 1.085 251 L CA 1.335 56.349 54.840 0.290 0.000 0.755 251 L CB -0.413 41.831 42.059 0.308 0.000 0.904 251 L HN 0.222 nan 8.230 nan 0.000 0.435 252 R N -1.259 119.344 120.500 0.171 0.000 2.073 252 R HA -0.234 4.107 4.340 0.001 0.000 0.234 252 R C 2.270 178.621 176.300 0.086 0.000 1.134 252 R CA 1.923 58.095 56.100 0.120 0.000 0.952 252 R CB -0.582 29.796 30.300 0.130 0.000 0.850 252 R HN 0.281 nan 8.270 nan 0.000 0.433 253 Y N 1.559 121.858 120.300 -0.002 0.000 2.070 253 Y HA -0.295 4.256 4.550 0.001 0.000 0.280 253 Y C 2.219 178.054 175.900 -0.108 0.000 1.148 253 Y CA 2.028 60.102 58.100 -0.044 0.000 1.125 253 Y CB -0.428 38.030 38.460 -0.003 0.000 0.975 253 Y HN -0.072 nan 8.280 nan 0.000 0.492 254 V N -0.841 119.081 119.914 0.014 0.000 2.515 254 V HA -0.160 3.961 4.120 0.001 0.000 0.250 254 V C 2.243 178.268 176.094 -0.116 0.000 1.058 254 V CA 1.823 64.064 62.300 -0.097 0.000 1.064 254 V CB -0.735 31.002 31.823 -0.143 0.000 0.675 254 V HN 0.327 nan 8.190 nan 0.000 0.461 255 R N 0.573 121.036 120.500 -0.062 0.000 2.152 255 R HA 0.013 4.353 4.340 0.001 0.000 0.232 255 R C 2.360 178.617 176.300 -0.072 0.000 1.117 255 R CA 1.349 57.425 56.100 -0.040 0.000 0.981 255 R CB -0.371 29.936 30.300 0.012 0.000 0.870 255 R HN 0.553 nan 8.270 nan 0.000 0.451 256 R N 0.318 120.741 120.500 -0.128 0.000 2.297 256 R HA 0.178 4.519 4.340 0.001 0.000 0.197 256 R C 0.485 176.665 176.300 -0.201 0.000 0.943 256 R CA -0.086 55.924 56.100 -0.149 0.000 1.038 256 R CB 0.076 30.285 30.300 -0.153 0.000 0.957 256 R HN 0.079 nan 8.270 nan 0.000 0.484 257 L N 1.858 122.929 121.223 -0.253 0.000 2.485 257 L HA -0.016 4.324 4.340 0.001 0.000 0.275 257 L C 0.371 177.165 176.870 -0.127 0.000 1.207 257 L CA 0.297 54.987 54.840 -0.248 0.000 0.855 257 L CB 0.291 42.196 42.059 -0.258 0.000 1.114 257 L HN -0.040 nan 8.230 nan 0.000 0.485 258 D N 1.036 121.379 120.400 -0.096 0.000 2.354 258 D HA 0.017 4.658 4.640 0.001 0.000 0.247 258 D C 0.677 176.985 176.300 0.013 0.000 1.138 258 D CA -0.300 53.689 54.000 -0.018 0.000 0.958 258 D CB 0.966 41.767 40.800 0.002 0.000 1.144 258 D HN 0.385 nan 8.370 nan 0.000 0.458 259 F N 0.468 120.361 119.950 -0.096 0.000 2.091 259 F HA -0.261 4.266 4.527 0.001 0.000 0.299 259 F C 1.719 177.341 175.800 -0.297 0.000 1.103 259 F CA 1.616 59.503 58.000 -0.188 0.000 1.228 259 F CB -0.036 38.826 39.000 -0.230 0.000 0.984 259 F HN 0.266 nan 8.300 nan 0.000 0.477 260 F N 0.300 120.094 119.950 -0.260 0.000 2.797 260 F HA 0.097 4.624 4.527 0.001 0.000 0.302 260 F C 0.996 176.674 175.800 -0.202 0.000 1.130 260 F CA 0.063 57.784 58.000 -0.465 0.000 1.387 260 F CB -0.447 38.366 39.000 -0.311 0.000 1.107 260 F HN -0.081 nan 8.300 nan 0.000 0.577 261 E N 2.095 122.288 120.200 -0.011 0.000 2.344 261 E HA 0.007 4.357 4.350 0.001 0.000 0.270 261 E C -0.022 176.558 176.600 -0.033 0.000 1.021 261 E CA -0.383 56.008 56.400 -0.015 0.000 0.887 261 E CB 0.593 30.254 29.700 -0.065 0.000 0.997 261 E HN -0.005 nan 8.360 nan 0.000 0.429 262 K N 5.892 126.301 120.400 0.015 0.000 2.349 262 K HA 0.201 4.521 4.320 0.001 0.000 0.289 262 K C -2.313 174.256 176.600 -0.051 0.000 1.064 262 K CA -1.649 54.658 56.287 0.034 0.000 0.947 262 K CB 0.564 33.130 32.500 0.111 0.000 1.007 262 K HN 0.263 nan 8.250 nan 0.000 0.478 263 P HA -0.022 nan 4.420 nan 0.000 0.269 263 P C -0.985 176.092 177.300 -0.372 0.000 1.215 263 P CA -0.230 62.669 63.100 -0.334 0.000 0.780 263 P CB 0.505 31.809 31.700 -0.660 0.000 0.898 264 D N 1.525 121.862 120.400 -0.105 0.000 2.483 264 D HA 0.043 4.683 4.640 0.001 0.000 0.220 264 D C 0.387 176.622 176.300 -0.108 0.000 1.173 264 D CA -0.096 53.873 54.000 -0.051 0.000 0.964 264 D CB -0.160 40.646 40.800 0.009 0.000 1.046 264 D HN 0.264 nan 8.370 nan 0.000 0.517 265 Y N 1.211 121.545 120.300 0.058 0.000 2.200 265 Y HA -0.145 4.405 4.550 0.001 0.000 0.290 265 Y C 2.062 177.959 175.900 -0.004 0.000 1.137 265 Y CA 0.674 58.796 58.100 0.037 0.000 1.163 265 Y CB 0.009 38.510 38.460 0.068 0.000 0.988 265 Y HN 0.290 nan 8.280 nan 0.000 0.518 266 D N -0.664 119.838 120.400 0.169 0.000 2.133 266 D HA -0.256 4.384 4.640 0.001 0.000 0.195 266 D C 1.944 178.256 176.300 0.021 0.000 0.997 266 D CA 1.620 55.668 54.000 0.080 0.000 0.840 266 D CB -0.784 40.065 40.800 0.081 0.000 0.947 266 D HN 0.480 nan 8.370 nan 0.000 0.452 267 Y N 1.293 121.520 120.300 -0.121 0.000 2.145 267 Y HA -0.168 4.383 4.550 0.001 0.000 0.286 267 Y C 2.269 178.006 175.900 -0.273 0.000 1.145 267 Y CA 1.346 59.325 58.100 -0.201 0.000 1.148 267 Y CB -0.329 37.966 38.460 -0.275 0.000 0.981 267 Y HN -0.102 nan 8.280 nan 0.000 0.507 268 L N 0.017 120.955 121.223 -0.474 0.000 2.046 268 L HA -0.223 4.117 4.340 0.001 0.000 0.208 268 L C 2.771 179.311 176.870 -0.550 0.000 1.077 268 L CA 1.567 56.043 54.840 -0.607 0.000 0.747 268 L CB -0.594 41.280 42.059 -0.309 0.000 0.896 268 L HN 0.201 nan 8.230 nan 0.000 0.432 269 R N 0.560 120.910 120.500 -0.250 0.000 2.073 269 R HA -0.202 4.138 4.340 0.001 0.000 0.234 269 R C 2.718 178.918 176.300 -0.167 0.000 1.134 269 R CA 2.134 58.154 56.100 -0.132 0.000 0.952 269 R CB -0.246 30.038 30.300 -0.027 0.000 0.850 269 R HN 0.294 nan 8.270 nan 0.000 0.433 270 K N 0.920 121.200 120.400 -0.201 0.000 2.097 270 K HA -0.092 4.228 4.320 0.001 0.000 0.206 270 K C 2.000 178.472 176.600 -0.212 0.000 1.049 270 K CA 1.490 57.678 56.287 -0.164 0.000 0.933 270 K CB -0.976 31.451 32.500 -0.122 0.000 0.717 270 K HN 0.197 nan 8.250 nan 0.000 0.442 271 L N -1.042 119.929 121.223 -0.419 0.000 2.021 271 L HA -0.185 4.155 4.340 0.001 0.000 0.215 271 L C 2.711 179.541 176.870 -0.066 0.000 1.074 271 L CA 2.089 56.706 54.840 -0.372 0.000 0.760 271 L CB -0.394 41.267 42.059 -0.664 0.000 0.889 271 L HN 0.504 nan 8.230 nan 0.000 0.433 272 F N -1.365 118.513 119.950 -0.119 0.000 2.335 272 F HA -0.106 4.421 4.527 0.001 0.000 0.296 272 F C 2.552 178.310 175.800 -0.070 0.000 1.091 272 F CA 0.583 58.527 58.000 -0.094 0.000 1.399 272 F CB -0.303 38.624 39.000 -0.120 0.000 1.067 272 F HN 0.035 nan 8.300 nan 0.000 0.520 273 T N -0.907 113.704 114.554 0.094 0.000 2.857 273 T HA -0.140 4.211 4.350 0.001 0.000 0.266 273 T C 1.182 175.882 174.700 -0.000 0.000 1.048 273 T CA 1.290 63.405 62.100 0.026 0.000 1.139 273 T CB -0.306 68.542 68.868 -0.033 0.000 0.874 273 T HN 0.108 nan 8.240 nan 0.000 0.455 274 D N 1.150 121.542 120.400 -0.014 0.000 2.097 274 D HA -0.032 4.608 4.640 0.001 0.000 0.195 274 D C 2.036 178.315 176.300 -0.035 0.000 0.989 274 D CA 0.574 54.557 54.000 -0.028 0.000 0.827 274 D CB -0.493 40.287 40.800 -0.034 0.000 0.966 274 D HN 0.186 nan 8.370 nan 0.000 0.456 275 L N -0.163 121.055 121.223 -0.009 0.000 2.046 275 L HA -0.142 4.198 4.340 0.001 0.000 0.208 275 L C 2.431 179.215 176.870 -0.142 0.000 1.077 275 L CA 1.395 56.208 54.840 -0.044 0.000 0.747 275 L CB -0.949 41.128 42.059 0.030 0.000 0.896 275 L HN -0.007 nan 8.230 nan 0.000 0.432 276 F N 0.048 119.957 119.950 -0.068 0.000 2.126 276 F HA -0.221 4.306 4.527 0.001 0.000 0.299 276 F C 2.470 178.167 175.800 -0.172 0.000 1.096 276 F CA 1.814 59.773 58.000 -0.068 0.000 1.255 276 F CB -0.504 38.582 39.000 0.143 0.000 0.997 276 F HN 0.390 nan 8.300 nan 0.000 0.479 277 D N -0.835 119.509 120.400 -0.093 0.000 2.084 277 D HA -0.114 4.527 4.640 0.001 0.000 0.196 277 D C 2.266 178.483 176.300 -0.139 0.000 0.985 277 D CA 1.407 55.355 54.000 -0.087 0.000 0.826 277 D CB -0.787 39.982 40.800 -0.052 0.000 0.978 277 D HN 0.340 nan 8.370 nan 0.000 0.456 278 R N 0.691 121.104 120.500 -0.144 0.000 2.117 278 R HA -0.085 4.256 4.340 0.001 0.000 0.243 278 R C 1.842 178.006 176.300 -0.226 0.000 1.143 278 R CA 1.256 57.269 56.100 -0.146 0.000 0.968 278 R CB -0.018 30.215 30.300 -0.112 0.000 0.863 278 R HN -0.004 nan 8.270 nan 0.000 0.444 279 S N -0.876 114.577 115.700 -0.411 0.000 2.555 279 S HA 0.068 4.539 4.470 0.001 0.000 0.230 279 S C 1.077 175.353 174.600 -0.540 0.000 0.978 279 S CA 0.760 58.562 58.200 -0.664 0.000 0.934 279 S CB 0.542 62.853 63.200 -1.481 0.000 0.766 279 S HN 0.711 nan 8.310 nan 0.000 0.533 280 G N 1.133 109.747 108.800 -0.310 0.000 2.143 280 G HA2 -0.266 3.694 3.960 0.001 0.000 0.248 280 G HA3 -0.266 3.694 3.960 0.001 0.000 0.248 280 G C 0.097 175.033 174.900 0.060 0.000 0.991 280 G CA -0.309 44.733 45.100 -0.097 0.000 0.689 280 G HN 0.537 nan 8.290 nan 0.000 0.522 281 F N -0.447 119.469 119.950 -0.058 0.000 2.410 281 F HA 0.546 5.074 4.527 0.001 0.000 0.334 281 F C 1.001 176.756 175.800 -0.076 0.000 1.134 281 F CA -0.431 57.517 58.000 -0.086 0.000 1.227 281 F CB 1.015 39.950 39.000 -0.107 0.000 1.194 281 F HN 0.207 nan 8.300 nan 0.000 0.571 282 V N 2.847 122.814 119.914 0.087 0.000 2.555 282 V HA 0.307 4.428 4.120 0.001 0.000 0.302 282 V C -0.927 175.121 176.094 -0.077 0.000 1.038 282 V CA -0.914 61.393 62.300 0.012 0.000 0.887 282 V CB 1.402 33.209 31.823 -0.027 0.000 0.991 282 V HN 0.681 nan 8.190 nan 0.000 0.434 283 F N 4.510 124.347 119.950 -0.189 0.000 2.662 283 F HA 0.205 4.733 4.527 0.001 0.000 0.365 283 F C 1.178 176.739 175.800 -0.398 0.000 1.222 283 F CA -0.117 57.682 58.000 -0.335 0.000 1.315 283 F CB 0.051 38.858 39.000 -0.322 0.000 1.711 283 F HN 0.794 nan 8.300 nan 0.000 0.651 284 D N -0.867 119.279 120.400 -0.424 0.000 2.349 284 D HA -0.142 4.498 4.640 0.001 0.000 0.224 284 D C 0.580 176.674 176.300 -0.343 0.000 1.029 284 D CA 0.231 54.049 54.000 -0.302 0.000 0.879 284 D CB -0.738 39.912 40.800 -0.249 0.000 0.906 284 D HN 0.479 nan 8.370 nan 0.000 0.528 285 Y N -1.018 118.900 120.300 -0.636 0.000 4.324 285 Y HA -0.283 4.267 4.550 0.001 0.000 0.224 285 Y C 0.843 176.313 175.900 -0.717 0.000 1.113 285 Y CA 0.658 58.307 58.100 -0.751 0.000 1.887 285 Y CB -2.207 35.991 38.460 -0.437 0.000 1.602 285 Y HN 0.361 nan 8.280 nan 0.000 0.654 286 E N 0.506 120.351 120.200 -0.590 0.000 1.924 286 E HA 0.464 4.814 4.350 0.001 0.000 0.261 286 E C -0.464 175.775 176.600 -0.602 0.000 1.088 286 E CA -0.400 55.744 56.400 -0.428 0.000 0.909 286 E CB -0.174 29.335 29.700 -0.318 0.000 1.112 286 E HN 0.396 nan 8.360 nan 0.000 0.425 287 Y N 0.517 120.414 120.300 -0.672 0.000 2.289 287 Y HA 0.170 4.721 4.550 0.001 0.000 0.332 287 Y C 1.572 176.927 175.900 -0.908 0.000 1.324 287 Y CA -0.673 56.769 58.100 -1.097 0.000 1.478 287 Y CB 0.893 38.073 38.460 -2.134 0.000 1.378 287 Y HN 0.437 nan 8.280 nan 0.000 0.558 288 D N 0.466 120.453 120.400 -0.688 0.000 2.190 288 D HA -0.199 4.442 4.640 0.001 0.000 0.200 288 D C 1.541 177.784 176.300 -0.096 0.000 0.992 288 D CA 1.632 55.460 54.000 -0.286 0.000 0.854 288 D CB -0.336 40.423 40.800 -0.068 0.000 0.936 288 D HN 0.776 nan 8.370 nan 0.000 0.462 289 W N 0.998 122.301 121.300 0.004 0.000 3.345 289 W HA 0.560 5.220 4.660 0.001 0.000 0.282 289 W C 0.362 176.903 176.519 0.036 0.000 1.302 289 W CA -0.614 56.745 57.345 0.025 0.000 1.724 289 W CB -0.631 28.835 29.460 0.009 0.000 1.104 289 W HN -0.169 nan 8.180 nan 0.000 0.694 290 A N 1.671 124.465 122.820 -0.043 0.000 2.511 290 A HA 0.461 4.781 4.320 0.001 0.000 0.242 290 A C 1.742 179.368 177.584 0.070 0.000 1.069 290 A CA 1.090 53.150 52.037 0.037 0.000 0.763 290 A CB -0.466 18.499 19.000 -0.059 0.000 1.001 290 A HN 1.323 nan 8.150 nan 0.000 0.498 291 G N 1.548 110.407 108.800 0.097 0.000 2.267 291 G HA2 -0.237 3.723 3.960 0.001 0.000 0.257 291 G HA3 -0.237 3.723 3.960 0.001 0.000 0.257 291 G C 0.414 175.360 174.900 0.077 0.000 0.998 291 G CA 0.695 45.837 45.100 0.071 0.000 0.620 291 G HN 0.788 nan 8.290 nan 0.000 0.529 292 K N 1.544 122.010 120.400 0.109 0.000 2.237 292 K HA 0.421 4.741 4.320 0.001 0.000 0.270 292 K C -2.234 174.417 176.600 0.085 0.000 1.015 292 K CA -1.260 55.086 56.287 0.099 0.000 0.949 292 K CB 1.043 33.623 32.500 0.132 0.000 0.976 292 K HN 0.219 nan 8.250 nan 0.000 0.472 293 P HA 0.153 nan 4.420 nan 0.000 0.281 293 P C -0.358 176.960 177.300 0.030 0.000 1.286 293 P CA -0.279 62.845 63.100 0.039 0.000 0.772 293 P CB 0.322 32.039 31.700 0.027 0.000 0.862 294 L N 5.465 126.699 121.223 0.018 0.000 2.357 294 L HA 0.643 4.983 4.340 0.001 0.000 0.273 294 L C -1.503 175.356 176.870 -0.018 0.000 1.080 294 L CA -1.936 52.897 54.840 -0.011 0.000 0.803 294 L CB -0.552 41.486 42.059 -0.034 0.000 1.174 294 L HN 0.395 nan 8.230 nan 0.000 0.443 295 P HA 0.508 nan 4.420 nan 0.000 0.275 295 P C -0.399 176.885 177.300 -0.027 0.000 1.228 295 P CA 0.151 63.238 63.100 -0.022 0.000 0.786 295 P CB 1.124 32.810 31.700 -0.023 0.000 0.927 296 T N -0.361 114.182 114.554 -0.018 0.000 2.900 296 T HA 0.637 4.988 4.350 0.001 0.000 0.303 296 T C -2.143 172.550 174.700 -0.012 0.000 1.142 296 T CA -1.152 60.937 62.100 -0.018 0.000 1.007 296 T CB 0.599 69.458 68.868 -0.016 0.000 1.156 296 T HN 0.354 nan 8.240 nan 0.000 0.490 297 P HA 0.000 nan 4.420 nan 0.000 0.216 297 P CA 0.000 63.097 63.100 -0.006 0.000 0.800 297 P CB 0.000 31.697 31.700 -0.005 0.000 0.726