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 3ll4_1_A DATA FIRST_RESID 3 DATA SEQUENCE SLTPRCIIVR AGQTEWSKSG QYTGLTDLPL TPYGEGQMLR TGESVFRNNQ DATA SEQUENCE FLNPDNITYI FTSPRLRARQ TVDLVLKPLS DEQRAKIRVV VDDDLREWEY DATA SEQUENCE GDYEGMLTRE IIELRKSRGL DKERPWNIWR DGCENGETTQ QIGLRLSRAI DATA SEQUENCE ARIQNLHRKH QSEGRASDIM VFAHGHALRY FAAIWFGLGV QKKCETIEEI DATA SEQUENCE QNVKSYDDDT VPYVKLESYR HLVDNPCFLL DAGGIGVLSY AHHNIDEPAL DATA SEQUENCE ELAGPFVSPP E 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.665 174.600 0.109 0.000 1.055 3 S CA 0.000 58.223 58.200 0.038 0.000 1.107 3 S CB 0.000 63.224 63.200 0.039 0.000 0.593 4 L N 2.491 123.783 121.223 0.114 0.000 2.578 4 L HA 0.159 4.520 4.340 0.036 0.000 0.279 4 L C 0.818 177.780 176.870 0.154 0.000 1.227 4 L CA 0.045 54.967 54.840 0.138 0.000 0.900 4 L CB -0.253 41.857 42.059 0.084 0.000 1.144 4 L HN 0.812 nan 8.230 nan 0.000 0.496 5 T N 4.563 119.209 114.554 0.153 0.000 2.849 5 T HA 0.027 4.399 4.350 0.036 0.000 0.289 5 T C -2.003 172.737 174.700 0.067 0.000 1.010 5 T CA -0.675 61.475 62.100 0.083 0.000 1.161 5 T CB -0.060 68.761 68.868 -0.078 0.000 0.989 5 T HN 0.406 nan 8.240 nan 0.000 0.523 6 P HA 0.164 nan 4.420 nan 0.000 0.266 6 P C 0.017 177.271 177.300 -0.078 0.000 1.193 6 P CA 0.066 63.098 63.100 -0.114 0.000 0.770 6 P CB 0.546 32.007 31.700 -0.399 0.000 0.836 7 R N 0.957 121.400 120.500 -0.096 0.000 2.771 7 R HA 0.621 4.983 4.340 0.036 0.000 0.274 7 R C -1.377 175.050 176.300 0.211 0.000 0.987 7 R CA -0.765 55.339 56.100 0.006 0.000 0.908 7 R CB 1.818 32.109 30.300 -0.015 0.000 1.213 7 R HN 0.436 nan 8.270 nan 0.000 0.468 8 C N 4.252 123.570 119.300 0.029 0.000 2.298 8 C HA 0.556 5.038 4.460 0.036 0.000 0.323 8 C C -0.328 174.566 174.990 -0.161 0.000 1.284 8 C CA -0.585 58.426 59.018 -0.011 0.000 1.577 8 C CB -0.255 27.328 27.740 -0.263 0.000 2.249 8 C HN 0.630 nan 8.230 nan 0.000 0.497 9 I N 8.686 129.202 120.570 -0.091 0.000 2.306 9 I HA 0.285 4.476 4.170 0.036 0.000 0.288 9 I C 0.453 176.415 176.117 -0.257 0.000 1.036 9 I CA -0.129 61.072 61.300 -0.165 0.000 1.221 9 I CB 0.537 38.471 38.000 -0.109 0.000 1.385 9 I HN 0.652 nan 8.210 nan 0.000 0.472 10 I N 4.719 125.110 120.570 -0.299 0.000 2.428 10 I HA 0.609 4.801 4.170 0.036 0.000 0.289 10 I C -0.486 175.406 176.117 -0.374 0.000 1.019 10 I CA -0.516 60.571 61.300 -0.355 0.000 1.351 10 I CB 1.535 39.348 38.000 -0.311 0.000 1.412 10 I HN 0.140 nan 8.210 nan 0.000 0.513 11 V N 6.079 125.701 119.914 -0.486 0.000 2.525 11 V HA 0.429 4.571 4.120 0.036 0.000 0.299 11 V C 0.036 175.944 176.094 -0.309 0.000 1.034 11 V CA -0.628 61.374 62.300 -0.497 0.000 0.863 11 V CB 1.611 32.844 31.823 -0.984 0.000 0.999 11 V HN 0.810 nan 8.190 nan 0.000 0.423 12 R N 3.187 123.591 120.500 -0.160 0.000 2.390 12 R HA 0.677 5.038 4.340 0.036 0.000 0.291 12 R C 0.492 176.785 176.300 -0.011 0.000 1.070 12 R CA -0.092 55.967 56.100 -0.069 0.000 1.014 12 R CB 1.153 31.446 30.300 -0.012 0.000 1.007 12 R HN 0.923 nan 8.270 nan 0.000 0.466 13 A N 2.967 125.786 122.820 -0.001 0.000 2.586 13 A HA 0.185 4.526 4.320 0.036 0.000 0.231 13 A C 0.638 178.279 177.584 0.095 0.000 1.055 13 A CA 0.562 52.640 52.037 0.068 0.000 0.756 13 A CB -0.007 19.032 19.000 0.065 0.000 0.988 13 A HN 0.921 nan 8.150 nan 0.000 0.509 14 G N 0.070 108.931 108.800 0.102 0.000 2.683 14 G HA2 0.378 4.360 3.960 0.036 0.000 0.260 14 G HA3 0.378 4.360 3.960 0.036 0.000 0.260 14 G C 0.254 175.227 174.900 0.122 0.000 1.238 14 G CA -0.299 44.860 45.100 0.097 0.000 0.934 14 G HN 0.993 nan 8.290 nan 0.000 0.534 15 Q N -0.552 119.335 119.800 0.146 0.000 2.315 15 Q HA 0.225 4.587 4.340 0.036 0.000 0.289 15 Q C 0.469 176.563 176.000 0.157 0.000 1.044 15 Q CA 0.484 56.393 55.803 0.177 0.000 0.920 15 Q CB 0.263 29.158 28.738 0.262 0.000 1.214 15 Q HN 0.646 nan 8.270 nan 0.000 0.392 16 T N -0.298 114.349 114.554 0.156 0.000 2.910 16 T HA 0.280 4.651 4.350 0.036 0.000 0.287 16 T C 0.708 175.501 174.700 0.156 0.000 1.050 16 T CA -0.786 61.394 62.100 0.133 0.000 1.011 16 T CB 1.207 70.144 68.868 0.115 0.000 1.195 16 T HN 0.653 nan 8.240 nan 0.000 0.540 17 E N -0.317 119.964 120.200 0.134 0.000 2.077 17 E HA -0.105 4.267 4.350 0.036 0.000 0.193 17 E C 1.471 178.270 176.600 0.332 0.000 0.989 17 E CA 1.277 57.788 56.400 0.184 0.000 0.800 17 E CB -0.080 29.708 29.700 0.147 0.000 0.746 17 E HN 0.663 nan 8.360 nan 0.000 0.452 18 W N 0.971 122.319 121.300 0.079 0.000 2.381 18 W HA -0.131 4.551 4.660 0.037 0.000 0.301 18 W C 2.885 179.455 176.519 0.085 0.000 1.205 18 W CA 1.432 58.827 57.345 0.084 0.000 1.285 18 W CB -1.179 28.342 29.460 0.102 0.000 1.133 18 W HN 0.092 nan 8.180 nan 0.000 0.521 19 S N 0.046 115.943 115.700 0.329 0.000 2.368 19 S HA -0.222 4.270 4.470 0.036 0.000 0.224 19 S C 1.918 176.609 174.600 0.152 0.000 1.029 19 S CA 1.457 59.786 58.200 0.215 0.000 0.988 19 S CB -0.676 62.640 63.200 0.194 0.000 0.838 19 S HN 0.292 nan 8.310 nan 0.000 0.462 20 K N 1.459 121.947 120.400 0.147 0.000 2.113 20 K HA -0.135 4.207 4.320 0.036 0.000 0.208 20 K C 1.770 178.415 176.600 0.076 0.000 1.047 20 K CA 1.787 58.131 56.287 0.094 0.000 0.928 20 K CB -0.340 32.209 32.500 0.083 0.000 0.716 20 K HN 0.655 nan 8.250 nan 0.000 0.446 21 S N -1.843 113.915 115.700 0.097 0.000 2.554 21 S HA 0.237 4.729 4.470 0.036 0.000 0.226 21 S C 0.937 175.565 174.600 0.047 0.000 0.980 21 S CA 0.152 58.389 58.200 0.062 0.000 0.939 21 S CB 0.902 64.139 63.200 0.063 0.000 0.832 21 S HN 0.492 nan 8.310 nan 0.000 0.486 22 G N 1.090 109.931 108.800 0.068 0.000 2.143 22 G HA2 -0.247 3.734 3.960 0.036 0.000 0.249 22 G HA3 -0.247 3.734 3.960 0.036 0.000 0.249 22 G C -0.220 174.730 174.900 0.083 0.000 0.981 22 G CA -0.071 45.068 45.100 0.065 0.000 0.665 22 G HN 0.601 nan 8.290 nan 0.000 0.528 23 Q N -0.575 119.244 119.800 0.032 0.000 2.288 23 Q HA 0.466 4.828 4.340 0.036 0.000 0.254 23 Q C -0.523 175.515 176.000 0.064 0.000 0.932 23 Q CA -0.644 55.093 55.803 -0.110 0.000 0.902 23 Q CB 0.825 29.228 28.738 -0.558 0.000 1.203 23 Q HN 0.293 nan 8.270 nan 0.000 0.415 24 Y N 1.569 121.696 120.300 -0.288 0.000 2.531 24 Y HA 0.077 4.650 4.550 0.038 0.000 0.347 24 Y C 0.222 176.207 175.900 0.142 0.000 1.024 24 Y CA -0.317 57.626 58.100 -0.262 0.000 1.306 24 Y CB 0.483 38.481 38.460 -0.770 0.000 1.149 24 Y HN 0.394 nan 8.280 nan 0.000 0.527 25 T N 3.250 118.162 114.554 0.597 0.000 2.781 25 T HA 0.495 4.866 4.350 0.036 0.000 0.305 25 T C 0.890 175.982 174.700 0.652 0.000 1.001 25 T CA -0.380 62.182 62.100 0.770 0.000 0.950 25 T CB 1.135 70.354 68.868 0.584 0.000 0.955 25 T HN 0.861 nan 8.240 nan 0.000 0.471 26 G N 1.560 110.711 108.800 0.585 0.000 2.727 26 G HA2 0.280 4.262 3.960 0.036 0.000 0.212 26 G HA3 0.280 4.262 3.960 0.036 0.000 0.212 26 G C 1.055 175.983 174.900 0.046 0.000 2.076 26 G CA -0.545 44.665 45.100 0.183 0.000 0.744 26 G HN 0.600 nan 8.290 nan 0.000 0.775 27 L N 1.376 122.640 121.223 0.068 0.000 2.275 27 L HA 0.059 4.420 4.340 0.036 0.000 0.215 27 L C 1.004 177.897 176.870 0.038 0.000 1.119 27 L CA 0.441 55.301 54.840 0.034 0.000 0.790 27 L CB -0.654 41.431 42.059 0.043 0.000 0.919 27 L HN 0.138 nan 8.230 nan 0.000 0.443 28 T N 0.246 114.846 114.554 0.077 0.000 2.829 28 T HA -0.065 4.306 4.350 0.036 0.000 0.293 28 T C 0.270 174.905 174.700 -0.108 0.000 0.970 28 T CA -0.026 62.050 62.100 -0.040 0.000 1.168 28 T CB 0.456 69.222 68.868 -0.171 0.000 0.911 28 T HN -0.008 nan 8.240 nan 0.000 0.535 29 D N 3.909 124.255 120.400 -0.090 0.000 2.801 29 D HA 0.170 4.831 4.640 0.036 0.000 0.232 29 D C 0.182 176.421 176.300 -0.101 0.000 1.128 29 D CA -0.134 53.828 54.000 -0.064 0.000 1.003 29 D CB -0.437 40.347 40.800 -0.027 0.000 1.110 29 D HN 0.470 nan 8.370 nan 0.000 0.477 30 L N 2.205 123.335 121.223 -0.156 0.000 2.439 30 L HA 0.312 4.674 4.340 0.036 0.000 0.269 30 L C -1.668 175.163 176.870 -0.065 0.000 1.179 30 L CA -1.464 53.272 54.840 -0.174 0.000 0.828 30 L CB 0.536 42.427 42.059 -0.281 0.000 1.106 30 L HN 0.137 nan 8.230 nan 0.000 0.467 31 P HA 0.233 nan 4.420 nan 0.000 0.280 31 P C -0.691 176.619 177.300 0.016 0.000 1.272 31 P CA -0.741 62.355 63.100 -0.007 0.000 0.819 31 P CB 0.866 32.561 31.700 -0.008 0.000 1.122 32 L N 0.584 121.828 121.223 0.036 0.000 2.485 32 L HA 0.085 4.446 4.340 0.036 0.000 0.275 32 L C 1.565 178.469 176.870 0.056 0.000 1.207 32 L CA 0.085 54.958 54.840 0.056 0.000 0.855 32 L CB -0.177 41.911 42.059 0.048 0.000 1.114 32 L HN 0.537 nan 8.230 nan 0.000 0.485 33 T N 0.019 114.624 114.554 0.085 0.000 2.802 33 T HA 0.096 4.468 4.350 0.036 0.000 0.305 33 T C -1.732 173.023 174.700 0.091 0.000 1.053 33 T CA -1.361 60.797 62.100 0.096 0.000 1.058 33 T CB 0.730 69.683 68.868 0.140 0.000 0.988 33 T HN 0.396 nan 8.240 nan 0.000 0.539 34 P HA -0.095 nan 4.420 nan 0.000 0.216 34 P C 1.197 178.548 177.300 0.084 0.000 1.150 34 P CA 1.021 64.164 63.100 0.071 0.000 0.843 34 P CB -0.218 31.525 31.700 0.073 0.000 0.787 35 Y N 0.621 120.940 120.300 0.032 0.000 2.181 35 Y HA -0.099 4.473 4.550 0.036 0.000 0.288 35 Y C 2.465 178.388 175.900 0.038 0.000 1.146 35 Y CA 2.065 60.185 58.100 0.034 0.000 1.164 35 Y CB -1.096 37.385 38.460 0.035 0.000 0.982 35 Y HN -0.119 nan 8.280 nan 0.000 0.515 36 G N -0.085 108.771 108.800 0.093 0.000 2.442 36 G HA2 -0.264 3.717 3.960 0.036 0.000 0.219 36 G HA3 -0.264 3.717 3.960 0.036 0.000 0.219 36 G C 1.454 176.318 174.900 -0.060 0.000 1.141 36 G CA 1.078 46.190 45.100 0.019 0.000 0.763 36 G HN 0.531 nan 8.290 nan 0.000 0.554 37 E N 0.061 120.237 120.200 -0.041 0.000 2.031 37 E HA -0.072 4.300 4.350 0.036 0.000 0.193 37 E C 2.835 179.385 176.600 -0.084 0.000 0.994 37 E CA 0.711 57.089 56.400 -0.038 0.000 0.800 37 E CB -0.416 29.274 29.700 -0.016 0.000 0.752 37 E HN 0.379 nan 8.360 nan 0.000 0.447 38 G N 1.244 109.959 108.800 -0.142 0.000 2.440 38 G HA2 -0.357 3.624 3.960 0.036 0.000 0.218 38 G HA3 -0.357 3.624 3.960 0.036 0.000 0.218 38 G C 1.459 176.234 174.900 -0.208 0.000 1.154 38 G CA 0.965 45.965 45.100 -0.167 0.000 0.767 38 G HN 0.231 nan 8.290 nan 0.000 0.552 39 Q N -0.785 118.813 119.800 -0.338 0.000 2.084 39 Q HA -0.105 4.257 4.340 0.036 0.000 0.202 39 Q C 2.444 178.381 176.000 -0.105 0.000 0.978 39 Q CA 1.253 56.884 55.803 -0.286 0.000 0.844 39 Q CB -0.152 28.370 28.738 -0.360 0.000 0.898 39 Q HN 0.349 nan 8.270 nan 0.000 0.426 40 M N 0.246 119.809 119.600 -0.062 0.000 2.288 40 M HA -0.036 4.466 4.480 0.036 0.000 0.266 40 M C 2.155 178.468 176.300 0.022 0.000 1.072 40 M CA 0.845 56.150 55.300 0.008 0.000 1.132 40 M CB -0.902 31.723 32.600 0.041 0.000 1.386 40 M HN 0.244 nan 8.290 nan 0.000 0.432 41 L N -0.326 120.896 121.223 -0.003 0.000 2.012 41 L HA -0.254 4.108 4.340 0.036 0.000 0.210 41 L C 2.696 179.575 176.870 0.014 0.000 1.073 41 L CA 1.448 56.294 54.840 0.009 0.000 0.748 41 L CB -0.444 41.608 42.059 -0.011 0.000 0.891 41 L HN 0.297 nan 8.230 nan 0.000 0.431 42 R N -1.164 119.329 120.500 -0.013 0.000 2.092 42 R HA -0.116 4.246 4.340 0.036 0.000 0.231 42 R C 2.215 178.521 176.300 0.010 0.000 1.119 42 R CA 1.702 57.799 56.100 -0.005 0.000 0.970 42 R CB -0.536 29.749 30.300 -0.024 0.000 0.864 42 R HN 0.356 nan 8.270 nan 0.000 0.440 43 T N 0.034 114.595 114.554 0.012 0.000 2.674 43 T HA -0.120 4.251 4.350 0.036 0.000 0.265 43 T C 1.937 176.645 174.700 0.014 0.000 1.039 43 T CA 1.565 63.675 62.100 0.016 0.000 1.150 43 T CB -0.583 68.296 68.868 0.018 0.000 0.864 43 T HN 0.526 nan 8.240 nan 0.000 0.427 44 G N 1.123 109.962 108.800 0.065 0.000 2.469 44 G HA2 -0.250 3.731 3.960 0.036 0.000 0.219 44 G HA3 -0.250 3.731 3.960 0.036 0.000 0.219 44 G C 1.470 176.465 174.900 0.158 0.000 1.150 44 G CA 1.057 46.247 45.100 0.150 0.000 0.763 44 G HN 0.521 nan 8.290 nan 0.000 0.561 45 E N -0.016 120.239 120.200 0.092 0.000 2.072 45 E HA -0.038 4.334 4.350 0.036 0.000 0.190 45 E C 2.715 179.320 176.600 0.009 0.000 0.982 45 E CA 0.889 57.331 56.400 0.071 0.000 0.803 45 E CB -0.141 29.582 29.700 0.038 0.000 0.755 45 E HN 0.375 nan 8.360 nan 0.000 0.453 46 S N 0.335 116.025 115.700 -0.018 0.000 2.359 46 S HA -0.163 4.328 4.470 0.036 0.000 0.224 46 S C 2.191 176.690 174.600 -0.168 0.000 1.035 46 S CA 1.600 59.764 58.200 -0.061 0.000 1.018 46 S CB -0.225 62.983 63.200 0.013 0.000 0.876 46 S HN 0.267 nan 8.310 nan 0.000 0.448 47 V N -1.824 117.986 119.914 -0.174 0.000 2.719 47 V HA 0.187 4.329 4.120 0.036 0.000 0.252 47 V C 1.750 177.580 176.094 -0.440 0.000 1.065 47 V CA 1.259 63.378 62.300 -0.302 0.000 1.086 47 V CB -0.999 30.610 31.823 -0.358 0.000 0.700 47 V HN 0.457 nan 8.190 nan 0.000 0.467 48 F N -0.256 119.664 119.950 -0.051 0.000 2.559 48 F HA 0.435 4.983 4.527 0.036 0.000 0.286 48 F C 2.507 178.257 175.800 -0.084 0.000 1.108 48 F CA 0.363 58.331 58.000 -0.053 0.000 1.436 48 F CB -0.064 38.924 39.000 -0.020 0.000 1.130 48 F HN -0.008 nan 8.300 nan 0.000 0.584 49 R N -0.260 120.282 120.500 0.071 0.000 2.144 49 R HA 0.210 4.572 4.340 0.036 0.000 0.195 49 R C 1.549 177.812 176.300 -0.060 0.000 1.077 49 R CA 0.532 56.644 56.100 0.019 0.000 1.120 49 R CB -0.739 29.582 30.300 0.035 0.000 1.060 49 R HN 0.142 nan 8.270 nan 0.000 0.520 50 N N 1.100 119.743 118.700 -0.095 0.000 2.354 50 N HA -0.024 4.737 4.740 0.036 0.000 0.179 50 N C 0.891 176.269 175.510 -0.220 0.000 1.021 50 N CA 0.896 53.874 53.050 -0.119 0.000 0.887 50 N CB 0.112 38.547 38.487 -0.086 0.000 0.974 50 N HN 0.252 nan 8.380 nan 0.000 0.437 51 N N 0.452 118.919 118.700 -0.388 0.000 2.239 51 N HA 0.020 4.782 4.740 0.036 0.000 0.208 51 N C -0.548 174.548 175.510 -0.690 0.000 1.200 51 N CA 0.082 52.693 53.050 -0.732 0.000 0.895 51 N CB 0.748 38.308 38.487 -1.545 0.000 1.085 51 N HN -0.045 nan 8.380 nan 0.000 0.500 52 Q N 0.177 119.728 119.800 -0.416 0.000 2.426 52 Q HA -0.167 4.194 4.340 0.036 0.000 0.359 52 Q C 0.048 175.906 176.000 -0.236 0.000 1.381 52 Q CA 0.284 55.951 55.803 -0.228 0.000 1.060 52 Q CB -2.125 26.548 28.738 -0.108 0.000 1.253 52 Q HN 0.462 nan 8.270 nan 0.000 0.363 53 F N -0.753 119.117 119.950 -0.133 0.000 2.512 53 F HA 0.097 4.646 4.527 0.036 0.000 0.296 53 F C 0.948 176.667 175.800 -0.136 0.000 1.110 53 F CA 0.066 57.972 58.000 -0.157 0.000 1.446 53 F CB 0.456 39.354 39.000 -0.169 0.000 1.092 53 F HN 0.202 nan 8.300 nan 0.000 0.554 54 L N 0.277 121.499 121.223 -0.001 0.000 2.386 54 L HA 0.335 4.697 4.340 0.036 0.000 0.271 54 L C -0.728 176.255 176.870 0.188 0.000 0.993 54 L CA -0.924 53.940 54.840 0.039 0.000 0.819 54 L CB 1.730 43.724 42.059 -0.109 0.000 1.294 54 L HN -0.178 nan 8.230 nan 0.000 0.414 55 N N 3.702 122.509 118.700 0.179 0.000 2.444 55 N HA 0.347 5.109 4.740 0.036 0.000 0.262 55 N C -2.120 173.494 175.510 0.173 0.000 0.974 55 N CA -2.195 50.955 53.050 0.166 0.000 0.933 55 N CB 1.952 40.492 38.487 0.089 0.000 1.137 55 N HN 0.171 nan 8.380 nan 0.000 0.498 56 P HA -0.075 nan 4.420 nan 0.000 0.216 56 P C 0.335 177.648 177.300 0.021 0.000 1.150 56 P CA 1.043 64.164 63.100 0.035 0.000 0.837 56 P CB 0.364 31.987 31.700 -0.128 0.000 0.786 57 D N -1.140 119.269 120.400 0.015 0.000 2.271 57 D HA -0.137 4.524 4.640 0.036 0.000 0.207 57 D C 1.271 177.583 176.300 0.019 0.000 0.983 57 D CA 0.965 54.968 54.000 0.006 0.000 0.878 57 D CB -0.634 40.169 40.800 0.005 0.000 0.920 57 D HN 0.216 nan 8.370 nan 0.000 0.479 58 N N -0.195 118.535 118.700 0.050 0.000 2.299 58 N HA 0.095 4.857 4.740 0.036 0.000 0.187 58 N C 0.383 175.944 175.510 0.085 0.000 1.099 58 N CA -0.055 53.033 53.050 0.062 0.000 0.867 58 N CB 0.932 39.465 38.487 0.077 0.000 0.974 58 N HN 0.247 nan 8.380 nan 0.000 0.477 59 I N 1.407 122.033 120.570 0.093 0.000 2.471 59 I HA 0.002 4.193 4.170 0.036 0.000 0.286 59 I C 1.564 177.720 176.117 0.064 0.000 1.079 59 I CA 0.063 61.435 61.300 0.120 0.000 1.398 59 I CB 1.151 39.234 38.000 0.138 0.000 1.403 59 I HN 0.065 nan 8.210 nan 0.000 0.530 60 T N 2.396 117.019 114.554 0.115 0.000 3.071 60 T HA 0.162 4.534 4.350 0.036 0.000 0.239 60 T C 0.151 174.821 174.700 -0.050 0.000 0.997 60 T CA 0.227 62.348 62.100 0.035 0.000 1.134 60 T CB 0.085 69.029 68.868 0.126 0.000 0.928 60 T HN 0.332 nan 8.240 nan 0.000 0.453 61 Y N 0.055 120.437 120.300 0.137 0.000 2.477 61 Y HA 0.684 5.256 4.550 0.036 0.000 0.347 61 Y C -0.814 175.140 175.900 0.090 0.000 0.981 61 Y CA -1.548 56.591 58.100 0.065 0.000 1.033 61 Y CB 2.016 40.549 38.460 0.122 0.000 1.245 61 Y HN 0.094 nan 8.280 nan 0.000 0.455 62 I N 3.902 124.539 120.570 0.112 0.000 2.410 62 I HA 0.310 4.502 4.170 0.036 0.000 0.286 62 I C -1.288 174.835 176.117 0.010 0.000 1.009 62 I CA -0.473 60.924 61.300 0.162 0.000 1.111 62 I CB 0.930 38.994 38.000 0.107 0.000 1.262 62 I HN 0.380 nan 8.210 nan 0.000 0.443 63 F N 3.819 123.887 119.950 0.196 0.000 2.404 63 F HA 0.549 5.098 4.527 0.036 0.000 0.339 63 F C 0.643 176.534 175.800 0.151 0.000 1.105 63 F CA -0.373 57.706 58.000 0.132 0.000 1.087 63 F CB 1.930 40.974 39.000 0.073 0.000 1.143 63 F HN 0.233 nan 8.300 nan 0.000 0.491 64 T N 1.714 116.419 114.554 0.252 0.000 2.933 64 T HA 0.362 4.734 4.350 0.036 0.000 0.305 64 T C -0.488 174.313 174.700 0.169 0.000 1.092 64 T CA -0.625 61.586 62.100 0.186 0.000 1.008 64 T CB 1.258 70.159 68.868 0.055 0.000 1.102 64 T HN 0.708 nan 8.240 nan 0.000 0.469 65 S N 3.979 119.775 115.700 0.160 0.000 2.559 65 S HA 0.186 4.678 4.470 0.036 0.000 0.282 65 S C -1.307 173.394 174.600 0.169 0.000 1.336 65 S CA -0.675 57.644 58.200 0.199 0.000 1.037 65 S CB 0.474 63.867 63.200 0.322 0.000 0.853 65 S HN 0.652 nan 8.310 nan 0.000 0.523 66 P HA 0.044 nan 4.420 nan 0.000 0.241 66 P C -0.059 177.305 177.300 0.107 0.000 1.191 66 P CA 0.285 63.452 63.100 0.112 0.000 0.771 66 P CB 0.051 31.808 31.700 0.094 0.000 0.929 67 R N 0.470 121.067 120.500 0.161 0.000 2.623 67 R HA 0.023 4.384 4.340 0.036 0.000 0.271 67 R C 1.556 177.926 176.300 0.116 0.000 1.043 67 R CA -0.355 55.833 56.100 0.147 0.000 1.083 67 R CB -0.276 30.163 30.300 0.231 0.000 0.974 67 R HN 0.058 nan 8.270 nan 0.000 0.436 68 L N 5.032 126.299 121.223 0.072 0.000 2.013 68 L HA -0.248 4.113 4.340 0.036 0.000 0.212 68 L C 2.451 179.355 176.870 0.056 0.000 1.073 68 L CA 2.015 56.882 54.840 0.045 0.000 0.753 68 L CB -0.410 41.662 42.059 0.022 0.000 0.890 68 L HN 0.676 nan 8.230 nan 0.000 0.432 69 R N -0.382 120.173 120.500 0.091 0.000 2.092 69 R HA -0.061 4.301 4.340 0.036 0.000 0.231 69 R C 2.045 178.402 176.300 0.095 0.000 1.119 69 R CA 1.340 57.499 56.100 0.098 0.000 0.970 69 R CB -1.074 29.307 30.300 0.135 0.000 0.864 69 R HN 0.393 nan 8.270 nan 0.000 0.440 70 A N 1.971 124.857 122.820 0.110 0.000 1.873 70 A HA -0.098 4.244 4.320 0.036 0.000 0.215 70 A C 2.284 179.870 177.584 0.003 0.000 1.186 70 A CA 1.266 53.338 52.037 0.059 0.000 0.616 70 A CB -0.400 18.616 19.000 0.027 0.000 0.823 70 A HN 0.360 nan 8.150 nan 0.000 0.442 71 R N -0.664 119.832 120.500 -0.006 0.000 2.081 71 R HA -0.138 4.224 4.340 0.036 0.000 0.235 71 R C 2.464 178.711 176.300 -0.088 0.000 1.131 71 R CA 1.550 57.608 56.100 -0.070 0.000 0.960 71 R CB -0.402 29.878 30.300 -0.032 0.000 0.856 71 R HN 0.659 nan 8.270 nan 0.000 0.436 72 Q N -0.195 119.585 119.800 -0.033 0.000 2.135 72 Q HA -0.139 4.222 4.340 0.036 0.000 0.204 72 Q C 1.906 177.888 176.000 -0.029 0.000 0.981 72 Q CA 1.941 57.729 55.803 -0.025 0.000 0.856 72 Q CB -0.041 28.700 28.738 0.005 0.000 0.902 72 Q HN 0.350 nan 8.270 nan 0.000 0.425 73 T N 0.211 114.760 114.554 -0.008 0.000 2.821 73 T HA -0.089 4.282 4.350 0.036 0.000 0.267 73 T C 1.979 176.643 174.700 -0.059 0.000 1.046 73 T CA 1.016 63.149 62.100 0.055 0.000 1.139 73 T CB -0.126 68.855 68.868 0.188 0.000 0.871 73 T HN 0.052 nan 8.240 nan 0.000 0.454 74 V N 2.110 121.775 119.914 -0.416 0.000 2.287 74 V HA -0.195 3.946 4.120 0.036 0.000 0.248 74 V C 2.410 178.332 176.094 -0.287 0.000 1.053 74 V CA 1.802 63.649 62.300 -0.755 0.000 1.027 74 V CB -0.558 30.802 31.823 -0.770 0.000 0.646 74 V HN 0.405 nan 8.190 nan 0.000 0.447 75 D N 0.046 120.343 120.400 -0.171 0.000 2.097 75 D HA -0.126 4.535 4.640 0.036 0.000 0.195 75 D C 2.142 178.418 176.300 -0.040 0.000 0.989 75 D CA 1.367 55.312 54.000 -0.093 0.000 0.827 75 D CB -0.279 40.480 40.800 -0.068 0.000 0.966 75 D HN 0.341 nan 8.370 nan 0.000 0.456 76 L N 0.229 121.444 121.223 -0.014 0.000 2.027 76 L HA -0.120 4.241 4.340 0.036 0.000 0.206 76 L C 2.600 179.514 176.870 0.073 0.000 1.074 76 L CA 0.541 55.394 54.840 0.022 0.000 0.745 76 L CB -0.459 41.613 42.059 0.021 0.000 0.898 76 L HN -0.090 nan 8.230 nan 0.000 0.433 77 V N 0.161 120.150 119.914 0.125 0.000 2.469 77 V HA -0.259 3.883 4.120 0.036 0.000 0.251 77 V C 2.069 178.361 176.094 0.330 0.000 1.064 77 V CA 1.545 63.989 62.300 0.239 0.000 1.066 77 V CB -0.373 31.668 31.823 0.363 0.000 0.667 77 V HN 0.382 nan 8.190 nan 0.000 0.461 78 L N -1.052 120.276 121.223 0.175 0.000 2.592 78 L HA 0.091 4.453 4.340 0.036 0.000 0.227 78 L C 2.274 179.117 176.870 -0.046 0.000 1.127 78 L CA 0.257 55.134 54.840 0.061 0.000 0.884 78 L CB -0.440 41.608 42.059 -0.018 0.000 1.065 78 L HN 0.219 nan 8.230 nan 0.000 0.457 79 K N 1.192 121.595 120.400 0.006 0.000 2.089 79 K HA -0.194 4.147 4.320 0.036 0.000 0.210 79 K C -0.488 176.085 176.600 -0.046 0.000 1.048 79 K CA 1.654 57.930 56.287 -0.019 0.000 0.926 79 K CB -0.838 31.664 32.500 0.004 0.000 0.714 79 K HN 0.281 nan 8.250 nan 0.000 0.448 80 P HA -0.073 nan 4.420 nan 0.000 0.228 80 P C -0.219 176.981 177.300 -0.167 0.000 1.151 80 P CA 0.411 63.476 63.100 -0.059 0.000 0.770 80 P CB 0.106 31.835 31.700 0.047 0.000 0.786 81 L N 0.171 121.237 121.223 -0.263 0.000 2.439 81 L HA 0.119 4.480 4.340 0.036 0.000 0.269 81 L C 1.161 177.937 176.870 -0.156 0.000 1.179 81 L CA 0.038 54.714 54.840 -0.273 0.000 0.828 81 L CB 0.107 41.972 42.059 -0.324 0.000 1.106 81 L HN -0.034 nan 8.230 nan 0.000 0.467 82 S N 0.671 116.293 115.700 -0.130 0.000 2.624 82 S HA 0.161 4.653 4.470 0.036 0.000 0.263 82 S C 0.701 175.249 174.600 -0.087 0.000 1.287 82 S CA -0.592 57.553 58.200 -0.090 0.000 0.990 82 S CB 0.649 63.806 63.200 -0.073 0.000 0.950 82 S HN 0.596 nan 8.310 nan 0.000 0.561 83 D N 0.617 120.977 120.400 -0.068 0.000 2.117 83 D HA -0.101 4.561 4.640 0.036 0.000 0.197 83 D C 1.798 178.061 176.300 -0.063 0.000 0.987 83 D CA 1.612 55.575 54.000 -0.062 0.000 0.829 83 D CB -0.435 40.336 40.800 -0.049 0.000 0.961 83 D HN 0.861 nan 8.370 nan 0.000 0.460 84 E N 0.510 120.675 120.200 -0.058 0.000 2.049 84 E HA -0.245 4.127 4.350 0.036 0.000 0.198 84 E C 2.003 178.563 176.600 -0.066 0.000 1.007 84 E CA 1.303 57.670 56.400 -0.055 0.000 0.809 84 E CB 0.075 29.746 29.700 -0.048 0.000 0.749 84 E HN 0.309 nan 8.360 nan 0.000 0.450 85 Q N -0.153 119.599 119.800 -0.080 0.000 2.084 85 Q HA -0.162 4.200 4.340 0.036 0.000 0.202 85 Q C 2.389 178.330 176.000 -0.099 0.000 0.978 85 Q CA 1.362 57.109 55.803 -0.093 0.000 0.844 85 Q CB -0.134 28.530 28.738 -0.123 0.000 0.898 85 Q HN 0.191 nan 8.270 nan 0.000 0.426 86 R N 0.178 120.617 120.500 -0.103 0.000 2.096 86 R HA -0.110 4.252 4.340 0.036 0.000 0.235 86 R C 2.241 178.488 176.300 -0.088 0.000 1.127 86 R CA 1.134 57.175 56.100 -0.099 0.000 0.968 86 R CB -0.320 29.923 30.300 -0.096 0.000 0.861 86 R HN 0.228 nan 8.270 nan 0.000 0.440 87 A N 0.644 123.418 122.820 -0.077 0.000 2.070 87 A HA -0.170 4.172 4.320 0.036 0.000 0.220 87 A C 1.876 179.414 177.584 -0.078 0.000 1.159 87 A CA 1.274 53.269 52.037 -0.070 0.000 0.656 87 A CB -0.139 18.826 19.000 -0.057 0.000 0.800 87 A HN 0.170 nan 8.150 nan 0.000 0.453 88 K N -1.049 119.302 120.400 -0.082 0.000 2.367 88 K HA 0.307 4.648 4.320 0.036 0.000 0.194 88 K C -0.445 176.082 176.600 -0.122 0.000 1.027 88 K CA -0.100 56.133 56.287 -0.089 0.000 1.075 88 K CB 0.076 32.533 32.500 -0.072 0.000 0.845 88 K HN 0.476 nan 8.250 nan 0.000 0.529 89 I N 1.689 122.185 120.570 -0.124 0.000 2.359 89 I HA 0.216 4.408 4.170 0.036 0.000 0.294 89 I C -0.231 175.768 176.117 -0.198 0.000 0.987 89 I CA -0.710 60.500 61.300 -0.150 0.000 1.225 89 I CB 1.571 39.514 38.000 -0.096 0.000 1.366 89 I HN -0.106 nan 8.210 nan 0.000 0.466 90 R N 4.580 124.882 120.500 -0.330 0.000 2.368 90 R HA 0.648 5.010 4.340 0.036 0.000 0.302 90 R C -1.178 174.976 176.300 -0.243 0.000 1.002 90 R CA -0.678 55.220 56.100 -0.336 0.000 0.929 90 R CB 1.895 31.857 30.300 -0.563 0.000 1.073 90 R HN 0.338 nan 8.270 nan 0.000 0.464 91 V N 3.911 123.730 119.914 -0.159 0.000 2.448 91 V HA 0.385 4.526 4.120 0.036 0.000 0.295 91 V C -0.516 175.503 176.094 -0.124 0.000 1.025 91 V CA -0.728 61.491 62.300 -0.135 0.000 0.859 91 V CB 1.872 33.631 31.823 -0.108 0.000 0.988 91 V HN 0.443 nan 8.190 nan 0.000 0.431 92 V N 5.407 125.208 119.914 -0.189 0.000 2.483 92 V HA 0.382 4.523 4.120 0.036 0.000 0.297 92 V C -0.163 175.928 176.094 -0.005 0.000 1.027 92 V CA -0.729 61.489 62.300 -0.137 0.000 0.855 92 V CB 2.061 33.655 31.823 -0.382 0.000 0.995 92 V HN 0.600 nan 8.190 nan 0.000 0.424 93 V N 3.744 123.703 119.914 0.075 0.000 2.427 93 V HA 0.290 4.432 4.120 0.036 0.000 0.268 93 V C -0.098 176.126 176.094 0.216 0.000 1.046 93 V CA 0.065 62.439 62.300 0.123 0.000 0.970 93 V CB 1.199 33.075 31.823 0.089 0.000 1.001 93 V HN 0.898 nan 8.190 nan 0.000 0.476 94 D N 3.459 124.007 120.400 0.246 0.000 2.462 94 D HA 0.213 4.875 4.640 0.036 0.000 0.245 94 D C 0.684 177.111 176.300 0.212 0.000 1.122 94 D CA -0.467 53.707 54.000 0.289 0.000 0.864 94 D CB 1.663 42.664 40.800 0.335 0.000 1.098 94 D HN 0.539 nan 8.370 nan 0.000 0.541 95 D N 1.979 122.491 120.400 0.186 0.000 2.271 95 D HA -0.166 4.495 4.640 0.036 0.000 0.207 95 D C 0.816 177.185 176.300 0.114 0.000 0.983 95 D CA 0.939 55.018 54.000 0.131 0.000 0.878 95 D CB 0.392 41.252 40.800 0.099 0.000 0.920 95 D HN 0.377 nan 8.370 nan 0.000 0.479 96 D N -0.799 119.682 120.400 0.136 0.000 2.378 96 D HA -0.051 4.611 4.640 0.036 0.000 0.222 96 D C 1.311 177.669 176.300 0.097 0.000 0.980 96 D CA 0.373 54.430 54.000 0.096 0.000 0.907 96 D CB 0.077 40.939 40.800 0.104 0.000 0.899 96 D HN 0.370 nan 8.370 nan 0.000 0.527 97 L N 0.548 121.850 121.223 0.131 0.000 2.667 97 L HA 0.181 4.542 4.340 0.036 0.000 0.232 97 L C 1.037 178.026 176.870 0.198 0.000 1.138 97 L CA -0.377 54.551 54.840 0.147 0.000 0.921 97 L CB 0.009 42.150 42.059 0.136 0.000 1.180 97 L HN -0.074 nan 8.230 nan 0.000 0.487 98 R N 0.499 121.094 120.500 0.157 0.000 2.827 98 R HA 0.078 4.439 4.340 0.036 0.000 0.269 98 R C 0.177 176.542 176.300 0.108 0.000 1.048 98 R CA -0.519 55.666 56.100 0.142 0.000 1.173 98 R CB 0.595 30.920 30.300 0.043 0.000 1.070 98 R HN -0.129 nan 8.270 nan 0.000 0.498 99 E N 1.306 121.480 120.200 -0.044 0.000 2.409 99 E HA -0.084 4.288 4.350 0.036 0.000 0.257 99 E C -0.828 175.725 176.600 -0.078 0.000 1.150 99 E CA -0.514 55.870 56.400 -0.027 0.000 0.942 99 E CB 0.405 29.988 29.700 -0.195 0.000 0.979 99 E HN 0.522 nan 8.360 nan 0.000 0.447 100 W N 2.892 124.030 121.300 -0.270 0.000 2.435 100 W HA -0.081 4.594 4.660 0.025 0.000 0.337 100 W C -0.437 175.691 176.519 -0.652 0.000 1.300 100 W CA 0.426 57.524 57.345 -0.411 0.000 1.298 100 W CB -0.039 29.164 29.460 -0.429 0.000 1.217 100 W HN 0.557 nan 8.180 nan 0.000 0.565 101 E N 5.374 125.569 120.200 -0.008 0.000 2.166 101 E HA -0.069 4.302 4.350 0.036 0.000 0.279 101 E C 0.137 176.768 176.600 0.053 0.000 1.095 101 E CA -0.133 56.238 56.400 -0.048 0.000 0.888 101 E CB 0.300 29.992 29.700 -0.014 0.000 1.041 101 E HN 0.373 nan 8.360 nan 0.000 0.414 102 Y N 2.496 122.905 120.300 0.180 0.000 2.516 102 Y HA -0.005 4.562 4.550 0.029 0.000 0.291 102 Y C 1.853 177.695 175.900 -0.096 0.000 1.131 102 Y CA 0.569 58.720 58.100 0.085 0.000 1.281 102 Y CB -0.494 38.078 38.460 0.187 0.000 1.013 102 Y HN 0.849 nan 8.280 nan 0.000 0.554 103 G N 0.927 109.763 108.800 0.060 0.000 2.660 103 G HA2 -0.474 3.508 3.960 0.036 0.000 0.321 103 G HA3 -0.474 3.508 3.960 0.036 0.000 0.321 103 G C 1.001 175.850 174.900 -0.085 0.000 1.246 103 G CA 1.034 46.105 45.100 -0.048 0.000 1.000 103 G HN 0.305 nan 8.290 nan 0.000 0.550 104 D N -0.162 120.089 120.400 -0.250 0.000 2.221 104 D HA -0.023 4.639 4.640 0.036 0.000 0.204 104 D C 2.042 178.341 176.300 -0.001 0.000 0.982 104 D CA 1.506 55.412 54.000 -0.158 0.000 0.857 104 D CB -0.233 40.447 40.800 -0.201 0.000 0.934 104 D HN 0.479 nan 8.370 nan 0.000 0.475 105 Y N 0.407 120.652 120.300 -0.091 0.000 2.490 105 Y HA 0.197 4.756 4.550 0.016 0.000 0.281 105 Y C 0.750 176.544 175.900 -0.176 0.000 1.174 105 Y CA -0.766 57.199 58.100 -0.225 0.000 1.295 105 Y CB -0.898 37.336 38.460 -0.376 0.000 1.062 105 Y HN -0.155 nan 8.280 nan 0.000 0.522 106 E N 0.901 121.185 120.200 0.139 0.000 2.558 106 E HA 0.225 4.596 4.350 0.036 0.000 0.255 106 E C 1.393 177.963 176.600 -0.051 0.000 0.968 106 E CA 1.035 57.551 56.400 0.194 0.000 0.939 106 E CB -0.132 29.732 29.700 0.274 0.000 0.921 106 E HN 0.547 nan 8.360 nan 0.000 0.477 107 G N 3.736 112.340 108.800 -0.326 0.000 2.155 107 G HA2 -0.318 3.663 3.960 0.036 0.000 0.257 107 G HA3 -0.318 3.663 3.960 0.036 0.000 0.257 107 G C 0.289 174.766 174.900 -0.704 0.000 0.983 107 G CA 0.659 45.053 45.100 -1.175 0.000 0.676 107 G HN 0.465 nan 8.290 nan 0.000 0.528 108 M N -0.402 118.929 119.600 -0.448 0.000 2.368 108 M HA 0.634 5.135 4.480 0.036 0.000 0.311 108 M C 0.785 176.850 176.300 -0.392 0.000 1.168 108 M CA -0.604 54.452 55.300 -0.408 0.000 1.044 108 M CB 1.104 33.458 32.600 -0.410 0.000 1.506 108 M HN 0.034 nan 8.290 nan 0.000 0.475 109 L N 0.112 121.150 121.223 -0.308 0.000 2.379 109 L HA 0.301 4.663 4.340 0.036 0.000 0.269 109 L C 1.406 178.115 176.870 -0.268 0.000 1.084 109 L CA -0.500 54.230 54.840 -0.183 0.000 0.802 109 L CB 1.080 43.075 42.059 -0.106 0.000 1.175 109 L HN 0.784 nan 8.230 nan 0.000 0.448 110 T N 0.562 115.082 114.554 -0.056 0.000 2.594 110 T HA -0.285 4.087 4.350 0.036 0.000 0.266 110 T C 1.821 176.466 174.700 -0.093 0.000 1.070 110 T CA 2.531 64.631 62.100 0.001 0.000 1.166 110 T CB -0.331 68.662 68.868 0.210 0.000 0.862 110 T HN 0.704 nan 8.240 nan 0.000 0.436 111 R N 1.474 121.934 120.500 -0.067 0.000 2.120 111 R HA -0.029 4.332 4.340 0.036 0.000 0.234 111 R C 2.064 178.274 176.300 -0.150 0.000 1.123 111 R CA 1.732 57.784 56.100 -0.081 0.000 0.975 111 R CB -0.373 29.897 30.300 -0.049 0.000 0.866 111 R HN 0.452 nan 8.270 nan 0.000 0.446 112 E N 1.034 121.114 120.200 -0.199 0.000 2.072 112 E HA -0.097 4.275 4.350 0.036 0.000 0.191 112 E C 2.047 178.433 176.600 -0.357 0.000 0.985 112 E CA 1.378 57.634 56.400 -0.241 0.000 0.801 112 E CB -0.113 29.443 29.700 -0.240 0.000 0.750 112 E HN 0.383 nan 8.360 nan 0.000 0.452 113 I N 1.012 121.270 120.570 -0.521 0.000 2.179 113 I HA -0.297 3.895 4.170 0.036 0.000 0.242 113 I C 2.328 178.027 176.117 -0.697 0.000 1.088 113 I CA 1.124 61.907 61.300 -0.861 0.000 1.357 113 I CB -0.306 36.910 38.000 -1.306 0.000 1.051 113 I HN 0.099 nan 8.210 nan 0.000 0.409 114 I N 0.553 120.874 120.570 -0.415 0.000 2.151 114 I HA -0.349 3.843 4.170 0.036 0.000 0.243 114 I C 2.660 178.656 176.117 -0.202 0.000 1.080 114 I CA 1.714 62.878 61.300 -0.226 0.000 1.339 114 I CB -0.475 37.489 38.000 -0.060 0.000 1.039 114 I HN 0.327 nan 8.210 nan 0.000 0.409 115 E N 0.844 120.929 120.200 -0.192 0.000 2.110 115 E HA -0.257 4.114 4.350 0.036 0.000 0.193 115 E C 2.201 178.703 176.600 -0.163 0.000 0.988 115 E CA 1.123 57.435 56.400 -0.146 0.000 0.804 115 E CB 0.025 29.650 29.700 -0.126 0.000 0.745 115 E HN 0.324 nan 8.360 nan 0.000 0.458 116 L N 1.245 122.331 121.223 -0.228 0.000 2.027 116 L HA -0.110 4.251 4.340 0.036 0.000 0.206 116 L C 2.270 179.029 176.870 -0.184 0.000 1.074 116 L CA 1.669 56.387 54.840 -0.203 0.000 0.745 116 L CB -0.351 41.562 42.059 -0.244 0.000 0.898 116 L HN -0.028 nan 8.230 nan 0.000 0.433 117 R N -0.189 120.153 120.500 -0.264 0.000 2.081 117 R HA -0.200 4.161 4.340 0.036 0.000 0.235 117 R C 2.331 178.563 176.300 -0.114 0.000 1.131 117 R CA 1.734 57.713 56.100 -0.202 0.000 0.960 117 R CB -0.462 29.653 30.300 -0.308 0.000 0.856 117 R HN 0.414 nan 8.270 nan 0.000 0.436 118 K N 0.957 121.293 120.400 -0.107 0.000 2.103 118 K HA -0.159 4.183 4.320 0.036 0.000 0.207 118 K C 2.034 178.602 176.600 -0.054 0.000 1.048 118 K CA 2.022 58.271 56.287 -0.062 0.000 0.930 118 K CB -0.120 32.346 32.500 -0.057 0.000 0.716 118 K HN 0.180 nan 8.250 nan 0.000 0.444 119 S N -0.091 115.569 115.700 -0.067 0.000 2.461 119 S HA -0.021 4.471 4.470 0.036 0.000 0.228 119 S C 1.679 176.254 174.600 -0.042 0.000 1.005 119 S CA 0.276 58.445 58.200 -0.052 0.000 0.942 119 S CB -0.079 63.087 63.200 -0.058 0.000 0.776 119 S HN 0.377 nan 8.310 nan 0.000 0.514 120 R N 0.489 120.961 120.500 -0.046 0.000 2.310 120 R HA 0.298 4.660 4.340 0.036 0.000 0.202 120 R C 1.370 177.658 176.300 -0.021 0.000 0.933 120 R CA 0.467 56.549 56.100 -0.031 0.000 1.054 120 R CB -0.096 30.186 30.300 -0.030 0.000 0.985 120 R HN 0.571 nan 8.270 nan 0.000 0.489 121 G N 0.887 109.674 108.800 -0.022 0.000 2.137 121 G HA2 -0.257 3.725 3.960 0.036 0.000 0.237 121 G HA3 -0.257 3.725 3.960 0.036 0.000 0.237 121 G C 0.001 174.901 174.900 -0.001 0.000 1.002 121 G CA -0.144 44.950 45.100 -0.010 0.000 0.702 121 G HN 0.144 nan 8.290 nan 0.000 0.515 122 L N -0.614 120.606 121.223 -0.005 0.000 2.400 122 L HA 0.616 4.978 4.340 0.036 0.000 0.264 122 L C 0.816 177.700 176.870 0.023 0.000 1.061 122 L CA -0.439 54.409 54.840 0.014 0.000 0.799 122 L CB 0.561 42.627 42.059 0.013 0.000 1.240 122 L HN 0.117 nan 8.230 nan 0.000 0.461 123 D N -0.611 119.820 120.400 0.053 0.000 2.870 123 D HA -0.173 4.489 4.640 0.036 0.000 0.228 123 D C 0.841 177.168 176.300 0.045 0.000 1.147 123 D CA 0.850 54.891 54.000 0.069 0.000 0.757 123 D CB -0.844 40.007 40.800 0.085 0.000 1.091 123 D HN 0.613 nan 8.370 nan 0.000 0.429 124 K N 0.036 120.457 120.400 0.035 0.000 2.155 124 K HA -0.070 4.272 4.320 0.036 0.000 0.203 124 K C 1.893 178.510 176.600 0.028 0.000 1.052 124 K CA 1.104 57.406 56.287 0.025 0.000 0.948 124 K CB 0.141 32.652 32.500 0.019 0.000 0.728 124 K HN 0.313 nan 8.250 nan 0.000 0.448 125 E N 0.252 120.472 120.200 0.034 0.000 2.250 125 E HA -0.027 4.345 4.350 0.036 0.000 0.192 125 E C 0.162 176.783 176.600 0.035 0.000 0.986 125 E CA 0.374 56.793 56.400 0.032 0.000 0.849 125 E CB 0.282 30.002 29.700 0.033 0.000 0.797 125 E HN 0.207 nan 8.360 nan 0.000 0.482 126 R N -0.088 120.439 120.500 0.046 0.000 2.690 126 R HA 0.380 4.741 4.340 0.036 0.000 0.269 126 R C -3.294 173.048 176.300 0.070 0.000 1.037 126 R CA -1.947 54.182 56.100 0.049 0.000 0.877 126 R CB 0.159 30.486 30.300 0.046 0.000 1.255 126 R HN -0.268 nan 8.270 nan 0.000 0.467 127 P HA -0.007 nan 4.420 nan 0.000 0.271 127 P C -0.866 176.523 177.300 0.148 0.000 1.218 127 P CA -0.277 62.884 63.100 0.101 0.000 0.780 127 P CB 0.300 32.045 31.700 0.074 0.000 0.901 128 W N 3.510 124.809 121.300 -0.003 0.000 2.391 128 W HA 0.059 4.736 4.660 0.029 0.000 0.339 128 W C -0.210 176.323 176.519 0.023 0.000 1.252 128 W CA 0.683 58.027 57.345 -0.001 0.000 1.304 128 W CB -0.228 29.201 29.460 -0.052 0.000 1.179 128 W HN 0.260 nan 8.180 nan 0.000 0.567 129 N N 7.396 125.753 118.700 -0.572 0.000 2.581 129 N HA 0.051 4.813 4.740 0.036 0.000 0.279 129 N C 0.508 175.577 175.510 -0.735 0.000 1.124 129 N CA -0.476 52.242 53.050 -0.553 0.000 0.833 129 N CB 0.515 38.930 38.487 -0.121 0.000 1.338 129 N HN 0.724 nan 8.380 nan 0.000 0.533 130 I N 2.391 122.200 120.570 -1.269 0.000 2.194 130 I HA -0.230 3.962 4.170 0.036 0.000 0.246 130 I C 0.844 176.623 176.117 -0.563 0.000 1.093 130 I CA 1.562 62.223 61.300 -1.065 0.000 1.355 130 I CB 0.215 37.411 38.000 -1.340 0.000 1.046 130 I HN 0.561 nan 8.210 nan 0.000 0.413 131 W N 0.489 121.706 121.300 -0.137 0.000 2.421 131 W HA -0.137 4.547 4.660 0.041 0.000 0.270 131 W C 2.681 179.344 176.519 0.240 0.000 1.233 131 W CA 0.865 58.332 57.345 0.204 0.000 1.226 131 W CB -0.369 29.122 29.460 0.052 0.000 1.121 131 W HN 0.118 nan 8.180 nan 0.000 0.579 132 R N -0.045 120.625 120.500 0.283 0.000 2.121 132 R HA -0.031 4.330 4.340 0.036 0.000 0.206 132 R C 1.260 177.697 176.300 0.228 0.000 1.094 132 R CA 1.215 57.456 56.100 0.234 0.000 1.055 132 R CB -0.182 30.207 30.300 0.147 0.000 0.964 132 R HN -0.023 nan 8.270 nan 0.000 0.473 133 D N -0.160 120.349 120.400 0.181 0.000 2.327 133 D HA 0.142 4.803 4.640 0.036 0.000 0.205 133 D C 1.008 177.509 176.300 0.335 0.000 0.989 133 D CA 1.025 55.178 54.000 0.255 0.000 0.873 133 D CB 0.477 41.482 40.800 0.342 0.000 0.955 133 D HN 0.459 nan 8.370 nan 0.000 0.515 134 G N 0.343 109.363 108.800 0.367 0.000 2.601 134 G HA2 -0.279 3.703 3.960 0.036 0.000 0.252 134 G HA3 -0.279 3.703 3.960 0.036 0.000 0.252 134 G C -0.284 174.865 174.900 0.415 0.000 1.294 134 G CA 0.017 45.395 45.100 0.464 0.000 0.912 134 G HN 0.395 nan 8.290 nan 0.000 0.574 135 C N -0.079 119.389 119.300 0.280 0.000 2.441 135 C HA 0.614 5.095 4.460 0.036 0.000 0.318 135 C C 0.300 175.172 174.990 -0.197 0.000 1.222 135 C CA -0.756 58.254 59.018 -0.014 0.000 1.474 135 C CB 1.046 28.711 27.740 -0.124 0.000 2.125 135 C HN 0.793 nan 8.230 nan 0.000 0.479 136 E N 2.432 122.405 120.200 -0.379 0.000 2.652 136 E HA -0.048 4.324 4.350 0.036 0.000 0.255 136 E C 0.393 176.828 176.600 -0.275 0.000 0.952 136 E CA 0.741 56.986 56.400 -0.259 0.000 0.947 136 E CB 0.147 29.713 29.700 -0.222 0.000 0.912 136 E HN 0.653 nan 8.360 nan 0.000 0.489 137 N N 0.947 119.570 118.700 -0.128 0.000 2.778 137 N HA -0.182 4.580 4.740 0.036 0.000 0.249 137 N C -0.001 175.467 175.510 -0.070 0.000 1.069 137 N CA 1.282 54.279 53.050 -0.089 0.000 0.831 137 N CB -1.160 37.271 38.487 -0.093 0.000 1.142 137 N HN 0.627 nan 8.380 nan 0.000 0.573 138 G N -0.613 108.150 108.800 -0.061 0.000 3.212 138 G HA2 0.543 4.525 3.960 0.036 0.000 0.188 138 G HA3 0.543 4.525 3.960 0.036 0.000 0.188 138 G C -0.761 174.184 174.900 0.075 0.000 1.254 138 G CA -0.463 44.647 45.100 0.016 0.000 0.957 138 G HN 0.128 nan 8.290 nan 0.000 0.596 139 E N 0.553 120.856 120.200 0.172 0.000 2.283 139 E HA 0.377 4.749 4.350 0.036 0.000 0.278 139 E C 0.449 177.220 176.600 0.284 0.000 1.027 139 E CA -0.250 56.217 56.400 0.111 0.000 0.843 139 E CB 1.178 30.801 29.700 -0.129 0.000 1.062 139 E HN 0.558 nan 8.360 nan 0.000 0.401 140 T N -0.312 114.322 114.554 0.134 0.000 2.766 140 T HA -0.024 4.347 4.350 0.036 0.000 0.295 140 T C 1.277 176.048 174.700 0.119 0.000 1.024 140 T CA -0.345 61.866 62.100 0.186 0.000 1.018 140 T CB 1.272 70.189 68.868 0.082 0.000 1.002 140 T HN 0.427 nan 8.240 nan 0.000 0.532 141 T N -0.679 114.021 114.554 0.244 0.000 2.867 141 T HA -0.105 4.267 4.350 0.036 0.000 0.268 141 T C 2.043 176.729 174.700 -0.023 0.000 1.057 141 T CA 1.540 63.753 62.100 0.189 0.000 1.136 141 T CB -0.516 68.658 68.868 0.510 0.000 0.874 141 T HN 0.692 nan 8.240 nan 0.000 0.466 142 Q N 0.585 120.319 119.800 -0.109 0.000 2.030 142 Q HA -0.124 4.237 4.340 0.036 0.000 0.204 142 Q C 2.459 178.409 176.000 -0.082 0.000 0.986 142 Q CA 2.003 57.730 55.803 -0.127 0.000 0.843 142 Q CB -0.152 28.517 28.738 -0.115 0.000 0.904 142 Q HN 0.614 nan 8.270 nan 0.000 0.420 143 Q N -0.275 119.429 119.800 -0.160 0.000 2.061 143 Q HA -0.190 4.172 4.340 0.036 0.000 0.204 143 Q C 2.139 177.942 176.000 -0.329 0.000 0.984 143 Q CA 1.640 57.312 55.803 -0.220 0.000 0.846 143 Q CB -0.250 28.379 28.738 -0.181 0.000 0.902 143 Q HN 0.501 nan 8.270 nan 0.000 0.421 144 I N -0.093 120.156 120.570 -0.536 0.000 2.286 144 I HA -0.137 4.055 4.170 0.036 0.000 0.245 144 I C 2.048 177.802 176.117 -0.606 0.000 1.104 144 I CA 1.416 62.277 61.300 -0.731 0.000 1.397 144 I CB -0.360 36.848 38.000 -1.320 0.000 1.072 144 I HN 0.208 nan 8.210 nan 0.000 0.417 145 G N 1.050 109.562 108.800 -0.479 0.000 2.440 145 G HA2 -0.315 3.667 3.960 0.036 0.000 0.218 145 G HA3 -0.315 3.667 3.960 0.036 0.000 0.218 145 G C 1.605 176.572 174.900 0.112 0.000 1.154 145 G CA 1.153 46.234 45.100 -0.033 0.000 0.767 145 G HN 0.453 nan 8.290 nan 0.000 0.552 146 L N 1.467 122.670 121.223 -0.033 0.000 1.994 146 L HA -0.055 4.307 4.340 0.036 0.000 0.208 146 L C 3.050 179.804 176.870 -0.194 0.000 1.071 146 L CA 2.545 57.177 54.840 -0.347 0.000 0.745 146 L CB -0.497 41.138 42.059 -0.706 0.000 0.892 146 L HN 0.414 nan 8.230 nan 0.000 0.431 147 R N -0.536 119.859 120.500 -0.174 0.000 2.115 147 R HA -0.095 4.266 4.340 0.036 0.000 0.230 147 R C 2.089 178.365 176.300 -0.040 0.000 1.111 147 R CA 1.694 57.734 56.100 -0.099 0.000 0.976 147 R CB -0.912 29.333 30.300 -0.093 0.000 0.870 147 R HN 0.433 nan 8.270 nan 0.000 0.445 148 L N 0.943 122.140 121.223 -0.044 0.000 2.131 148 L HA -0.014 4.348 4.340 0.036 0.000 0.206 148 L C 2.378 179.253 176.870 0.008 0.000 1.087 148 L CA 0.935 55.810 54.840 0.058 0.000 0.767 148 L CB -0.293 41.822 42.059 0.094 0.000 0.917 148 L HN 0.202 nan 8.230 nan 0.000 0.441 149 S N -0.143 115.552 115.700 -0.007 0.000 2.370 149 S HA -0.171 4.320 4.470 0.036 0.000 0.226 149 S C 2.063 176.619 174.600 -0.073 0.000 1.033 149 S CA 1.249 59.433 58.200 -0.027 0.000 1.011 149 S CB -0.189 63.058 63.200 0.078 0.000 0.852 149 S HN 0.360 nan 8.310 nan 0.000 0.457 150 R N 1.008 121.465 120.500 -0.071 0.000 2.081 150 R HA -0.021 4.340 4.340 0.036 0.000 0.235 150 R C 2.560 178.787 176.300 -0.123 0.000 1.131 150 R CA 1.312 57.346 56.100 -0.111 0.000 0.960 150 R CB -0.468 29.788 30.300 -0.073 0.000 0.856 150 R HN 0.407 nan 8.270 nan 0.000 0.436 151 A N 1.115 123.897 122.820 -0.063 0.000 1.930 151 A HA -0.099 4.243 4.320 0.036 0.000 0.217 151 A C 2.136 179.658 177.584 -0.103 0.000 1.175 151 A CA 0.994 52.976 52.037 -0.092 0.000 0.627 151 A CB -0.390 18.632 19.000 0.036 0.000 0.815 151 A HN 0.166 nan 8.150 nan 0.000 0.443 152 I N -0.204 120.323 120.570 -0.073 0.000 2.163 152 I HA -0.312 3.880 4.170 0.036 0.000 0.243 152 I C 2.968 178.970 176.117 -0.191 0.000 1.085 152 I CA 1.156 62.370 61.300 -0.142 0.000 1.347 152 I CB -0.276 37.525 38.000 -0.332 0.000 1.044 152 I HN 0.370 nan 8.210 nan 0.000 0.408 153 A N 0.586 123.287 122.820 -0.199 0.000 1.933 153 A HA -0.195 4.146 4.320 0.036 0.000 0.218 153 A C 2.373 179.836 177.584 -0.203 0.000 1.175 153 A CA 1.399 53.317 52.037 -0.198 0.000 0.628 153 A CB -0.517 18.370 19.000 -0.189 0.000 0.814 153 A HN 0.324 nan 8.150 nan 0.000 0.444 154 R N -0.755 119.604 120.500 -0.235 0.000 2.075 154 R HA 0.008 4.370 4.340 0.036 0.000 0.232 154 R C 1.967 178.097 176.300 -0.284 0.000 1.126 154 R CA 1.492 57.434 56.100 -0.263 0.000 0.963 154 R CB -0.409 29.690 30.300 -0.334 0.000 0.858 154 R HN 0.563 nan 8.270 nan 0.000 0.435 155 I N 0.817 121.206 120.570 -0.302 0.000 2.233 155 I HA -0.263 3.928 4.170 0.036 0.000 0.243 155 I C 2.355 178.337 176.117 -0.225 0.000 1.093 155 I CA 1.363 62.488 61.300 -0.291 0.000 1.380 155 I CB -0.199 37.709 38.000 -0.154 0.000 1.067 155 I HN 0.185 nan 8.210 nan 0.000 0.413 156 Q N 0.193 119.944 119.800 -0.083 0.000 2.170 156 Q HA -0.239 4.122 4.340 0.036 0.000 0.203 156 Q C 1.879 177.862 176.000 -0.028 0.000 0.976 156 Q CA 1.660 57.489 55.803 0.043 0.000 0.858 156 Q CB -0.289 28.409 28.738 -0.067 0.000 0.907 156 Q HN 0.437 nan 8.270 nan 0.000 0.433 157 N N 0.728 119.362 118.700 -0.110 0.000 2.188 157 N HA -0.120 4.642 4.740 0.036 0.000 0.184 157 N C 1.504 176.928 175.510 -0.143 0.000 1.018 157 N CA 0.869 53.852 53.050 -0.112 0.000 0.858 157 N CB -0.079 38.336 38.487 -0.119 0.000 0.989 157 N HN 0.153 nan 8.380 nan 0.000 0.426 158 L N -0.770 120.324 121.223 -0.215 0.000 2.131 158 L HA -0.145 4.217 4.340 0.036 0.000 0.210 158 L C 2.017 178.682 176.870 -0.343 0.000 1.092 158 L CA 1.097 55.714 54.840 -0.371 0.000 0.759 158 L CB -0.458 41.363 42.059 -0.396 0.000 0.903 158 L HN 0.412 nan 8.230 nan 0.000 0.435 159 H N -1.138 117.881 119.070 -0.086 0.000 2.326 159 H HA -0.137 4.441 4.556 0.036 0.000 0.301 159 H C 2.467 177.776 175.328 -0.031 0.000 1.081 159 H CA 0.991 57.069 56.048 0.049 0.000 1.334 159 H CB 0.233 30.095 29.762 0.166 0.000 1.385 159 H HN 0.154 nan 8.280 nan 0.000 0.504 160 R N 1.381 121.904 120.500 0.039 0.000 2.075 160 R HA -0.141 4.221 4.340 0.036 0.000 0.232 160 R C 2.324 178.618 176.300 -0.009 0.000 1.126 160 R CA 1.440 57.525 56.100 -0.025 0.000 0.963 160 R CB -0.037 30.229 30.300 -0.058 0.000 0.858 160 R HN 0.193 nan 8.270 nan 0.000 0.435 161 K N -0.328 120.041 120.400 -0.051 0.000 2.032 161 K HA -0.219 4.122 4.320 0.036 0.000 0.209 161 K C 1.754 178.396 176.600 0.070 0.000 1.048 161 K CA 2.026 58.294 56.287 -0.032 0.000 0.927 161 K CB -0.205 32.237 32.500 -0.097 0.000 0.712 161 K HN 0.469 nan 8.250 nan 0.000 0.441 162 H N -0.267 118.871 119.070 0.113 0.000 2.299 162 H HA -0.124 4.453 4.556 0.036 0.000 0.302 162 H C 2.479 177.860 175.328 0.089 0.000 1.078 162 H CA 1.445 57.568 56.048 0.124 0.000 1.323 162 H CB 0.002 29.875 29.762 0.185 0.000 1.381 162 H HN 0.369 nan 8.280 nan 0.000 0.498 163 Q N 1.119 121.042 119.800 0.205 0.000 2.112 163 Q HA -0.207 4.155 4.340 0.036 0.000 0.206 163 Q C 2.370 178.417 176.000 0.078 0.000 0.987 163 Q CA 2.143 58.013 55.803 0.111 0.000 0.858 163 Q CB -0.085 28.687 28.738 0.057 0.000 0.905 163 Q HN 0.455 nan 8.270 nan 0.000 0.420 164 S N -0.981 114.760 115.700 0.069 0.000 2.481 164 S HA -0.075 4.416 4.470 0.036 0.000 0.231 164 S C 1.163 175.800 174.600 0.061 0.000 0.996 164 S CA 0.917 59.147 58.200 0.049 0.000 0.942 164 S CB 0.023 63.242 63.200 0.032 0.000 0.768 164 S HN 0.453 nan 8.310 nan 0.000 0.520 165 E N 0.566 120.822 120.200 0.093 0.000 2.489 165 E HA 0.281 4.652 4.350 0.036 0.000 0.193 165 E C 1.162 177.805 176.600 0.071 0.000 1.057 165 E CA 0.228 56.682 56.400 0.089 0.000 0.866 165 E CB -0.102 29.674 29.700 0.128 0.000 0.916 165 E HN 0.700 nan 8.360 nan 0.000 0.500 166 G N 2.153 110.993 108.800 0.067 0.000 2.136 166 G HA2 -0.332 3.649 3.960 0.036 0.000 0.242 166 G HA3 -0.332 3.649 3.960 0.036 0.000 0.242 166 G C -0.012 174.920 174.900 0.053 0.000 0.989 166 G CA 0.384 45.513 45.100 0.049 0.000 0.682 166 G HN 0.285 nan 8.290 nan 0.000 0.522 167 R N -0.315 120.229 120.500 0.073 0.000 2.732 167 R HA 0.848 5.210 4.340 0.036 0.000 0.278 167 R C 0.515 176.859 176.300 0.075 0.000 0.976 167 R CA -0.383 55.749 56.100 0.053 0.000 0.963 167 R CB 1.199 31.506 30.300 0.012 0.000 1.150 167 R HN 0.751 nan 8.270 nan 0.000 0.478 168 A N 1.115 123.970 122.820 0.059 0.000 2.483 168 A HA 0.266 4.608 4.320 0.036 0.000 0.238 168 A C -0.082 177.558 177.584 0.094 0.000 1.070 168 A CA 0.030 52.114 52.037 0.078 0.000 0.770 168 A CB 0.427 19.465 19.000 0.065 0.000 1.008 168 A HN 0.592 nan 8.150 nan 0.000 0.497 169 S N 1.265 117.060 115.700 0.159 0.000 2.721 169 S HA 0.380 4.872 4.470 0.036 0.000 0.264 169 S C -1.589 173.196 174.600 0.308 0.000 1.161 169 S CA -0.763 57.602 58.200 0.274 0.000 1.113 169 S CB 0.234 63.776 63.200 0.569 0.000 1.079 169 S HN 0.655 nan 8.310 nan 0.000 0.479 170 D N 3.714 124.269 120.400 0.258 0.000 2.249 170 D HA 0.438 5.100 4.640 0.036 0.000 0.246 170 D C -0.245 176.260 176.300 0.342 0.000 1.114 170 D CA 0.067 54.229 54.000 0.269 0.000 0.854 170 D CB 1.071 41.978 40.800 0.177 0.000 1.132 170 D HN 0.518 nan 8.370 nan 0.000 0.461 171 I N 2.806 123.618 120.570 0.402 0.000 2.436 171 I HA 0.274 4.466 4.170 0.036 0.000 0.289 171 I C 0.085 176.373 176.117 0.284 0.000 1.010 171 I CA -0.588 60.948 61.300 0.393 0.000 1.098 171 I CB 1.358 39.587 38.000 0.381 0.000 1.266 171 I HN 0.098 nan 8.210 nan 0.000 0.434 172 M N 5.932 125.709 119.600 0.295 0.000 2.367 172 M HA 0.525 5.027 4.480 0.036 0.000 0.339 172 M C -0.855 175.585 176.300 0.233 0.000 1.177 172 M CA -0.854 54.564 55.300 0.196 0.000 1.068 172 M CB 2.238 35.018 32.600 0.300 0.000 1.602 172 M HN 0.204 nan 8.290 nan 0.000 0.457 173 V N 3.322 123.228 119.914 -0.014 0.000 2.409 173 V HA 0.396 4.537 4.120 0.036 0.000 0.290 173 V C -1.199 174.806 176.094 -0.148 0.000 1.017 173 V CA -0.525 61.759 62.300 -0.027 0.000 0.841 173 V CB 1.058 32.680 31.823 -0.335 0.000 1.003 173 V HN 0.572 nan 8.190 nan 0.000 0.426 174 F N 3.923 123.840 119.950 -0.056 0.000 2.391 174 F HA 0.821 5.370 4.527 0.035 0.000 0.359 174 F C 0.621 176.329 175.800 -0.153 0.000 1.122 174 F CA 0.130 58.075 58.000 -0.092 0.000 1.120 174 F CB 1.579 40.550 39.000 -0.048 0.000 1.142 174 F HN 0.633 nan 8.300 nan 0.000 0.483 175 A N 2.707 125.450 122.820 -0.128 0.000 4.258 175 A HA 0.662 5.003 4.320 0.036 0.000 0.158 175 A C -0.913 176.305 177.584 -0.610 0.000 0.780 175 A CA -0.417 51.422 52.037 -0.330 0.000 1.200 175 A CB 1.117 20.067 19.000 -0.083 0.000 2.104 175 A HN 0.611 nan 8.150 nan 0.000 0.922 176 H N -1.772 117.369 119.070 0.117 0.000 2.907 176 H HA 0.464 5.042 4.556 0.037 0.000 0.361 176 H C 1.188 176.624 175.328 0.180 0.000 1.194 176 H CA -0.128 56.015 56.048 0.158 0.000 1.152 176 H CB 1.457 31.334 29.762 0.192 0.000 1.867 176 H HN 0.773 nan 8.280 nan 0.000 0.561 177 G N -0.370 108.614 108.800 0.308 0.000 2.402 177 G HA2 -0.215 3.767 3.960 0.036 0.000 0.216 177 G HA3 -0.215 3.767 3.960 0.036 0.000 0.216 177 G C 1.004 176.058 174.900 0.256 0.000 1.162 177 G CA 0.871 46.091 45.100 0.200 0.000 0.777 177 G HN 0.590 nan 8.290 nan 0.000 0.539 178 H N 0.253 119.546 119.070 0.371 0.000 2.317 178 H HA 0.290 4.870 4.556 0.041 0.000 0.304 178 H C 2.912 178.576 175.328 0.561 0.000 1.067 178 H CA 1.073 57.399 56.048 0.464 0.000 1.352 178 H CB -0.022 29.979 29.762 0.398 0.000 1.398 178 H HN 0.352 nan 8.280 nan 0.000 0.510 179 A N 0.833 123.988 122.820 0.559 0.000 1.917 179 A HA -0.192 4.150 4.320 0.036 0.000 0.219 179 A C 2.247 180.112 177.584 0.468 0.000 1.182 179 A CA 1.693 53.989 52.037 0.431 0.000 0.633 179 A CB -0.873 18.315 19.000 0.314 0.000 0.819 179 A HN 0.348 nan 8.150 nan 0.000 0.448 180 L N -1.707 119.735 121.223 0.365 0.000 2.131 180 L HA -0.093 4.269 4.340 0.036 0.000 0.206 180 L C 2.857 179.980 176.870 0.421 0.000 1.087 180 L CA 0.967 55.974 54.840 0.279 0.000 0.767 180 L CB -0.429 41.676 42.059 0.078 0.000 0.917 180 L HN 0.353 nan 8.230 nan 0.000 0.441 181 R N -1.096 119.696 120.500 0.487 0.000 2.081 181 R HA -0.206 4.156 4.340 0.036 0.000 0.235 181 R C 2.275 178.973 176.300 0.663 0.000 1.131 181 R CA 1.552 58.012 56.100 0.600 0.000 0.960 181 R CB -0.452 30.205 30.300 0.595 0.000 0.856 181 R HN 0.216 nan 8.270 nan 0.000 0.436 182 Y N 0.561 121.240 120.300 0.632 0.000 2.114 182 Y HA -0.266 4.303 4.550 0.032 0.000 0.284 182 Y C 2.068 178.227 175.900 0.432 0.000 1.143 182 Y CA 1.362 59.803 58.100 0.569 0.000 1.135 182 Y CB -0.622 38.201 38.460 0.605 0.000 0.980 182 Y HN -0.047 nan 8.280 nan 0.000 0.499 183 F N 0.233 120.507 119.950 0.540 0.000 2.063 183 F HA -0.311 4.236 4.527 0.035 0.000 0.298 183 F C 2.355 178.381 175.800 0.376 0.000 1.109 183 F CA 2.151 60.381 58.000 0.383 0.000 1.212 183 F CB -0.862 38.294 39.000 0.260 0.000 0.973 183 F HN 0.064 nan 8.300 nan 0.000 0.480 184 A N 0.099 123.297 122.820 0.630 0.000 1.902 184 A HA -0.045 4.296 4.320 0.036 0.000 0.217 184 A C 2.396 180.329 177.584 0.581 0.000 1.181 184 A CA 1.794 54.124 52.037 0.488 0.000 0.623 184 A CB -1.573 17.570 19.000 0.239 0.000 0.818 184 A HN 0.537 nan 8.150 nan 0.000 0.443 185 A N 0.765 123.923 122.820 0.563 0.000 1.877 185 A HA -0.123 4.218 4.320 0.036 0.000 0.216 185 A C 2.165 179.689 177.584 -0.099 0.000 1.186 185 A CA 1.686 53.852 52.037 0.216 0.000 0.620 185 A CB -0.790 18.134 19.000 -0.127 0.000 0.822 185 A HN 0.978 nan 8.150 nan 0.000 0.443 186 I N -4.670 115.915 120.570 0.025 0.000 2.500 186 I HA -0.136 4.055 4.170 0.036 0.000 0.252 186 I C 2.356 178.452 176.117 -0.035 0.000 1.142 186 I CA 0.912 62.184 61.300 -0.046 0.000 1.451 186 I CB -0.572 37.456 38.000 0.046 0.000 1.093 186 I HN 0.594 nan 8.210 nan 0.000 0.430 187 W N 4.068 125.294 121.300 -0.125 0.000 2.290 187 W HA -0.307 4.374 4.660 0.034 0.000 0.323 187 W C 1.968 178.494 176.519 0.011 0.000 1.260 187 W CA 2.645 59.930 57.345 -0.100 0.000 1.266 187 W CB -0.553 28.880 29.460 -0.046 0.000 1.149 187 W HN 0.450 nan 8.180 nan 0.000 0.482 188 F N -0.311 119.784 119.950 0.242 0.000 2.641 188 F HA 0.570 5.119 4.527 0.037 0.000 0.302 188 F C 1.193 177.021 175.800 0.048 0.000 1.098 188 F CA 0.617 58.709 58.000 0.153 0.000 1.318 188 F CB -0.302 38.818 39.000 0.200 0.000 1.035 188 F HN 0.017 nan 8.300 nan 0.000 0.551 189 G N 1.045 109.657 108.800 -0.313 0.000 2.175 189 G HA2 -0.178 3.804 3.960 0.036 0.000 0.182 189 G HA3 -0.178 3.804 3.960 0.036 0.000 0.182 189 G C 0.028 174.721 174.900 -0.345 0.000 1.003 189 G CA -0.089 44.852 45.100 -0.264 0.000 0.666 189 G HN 0.363 nan 8.290 nan 0.000 0.506 190 L N 0.321 121.233 121.223 -0.518 0.000 2.468 190 L HA 0.482 4.844 4.340 0.036 0.000 0.253 190 L C 1.797 178.487 176.870 -0.299 0.000 1.237 190 L CA 1.113 55.702 54.840 -0.418 0.000 0.823 190 L CB -0.001 41.756 42.059 -0.504 0.000 1.124 190 L HN 1.213 nan 8.230 nan 0.000 0.504 191 G N 0.096 108.733 108.800 -0.273 0.000 2.598 191 G HA2 -0.162 3.819 3.960 0.036 0.000 0.244 191 G HA3 -0.162 3.819 3.960 0.036 0.000 0.244 191 G C -0.629 174.111 174.900 -0.267 0.000 1.302 191 G CA -0.187 44.759 45.100 -0.256 0.000 0.903 191 G HN 1.036 nan 8.290 nan 0.000 0.575 192 V N -3.183 116.509 119.914 -0.370 0.000 2.914 192 V HA 0.865 5.007 4.120 0.036 0.000 0.314 192 V C -0.055 175.809 176.094 -0.383 0.000 1.084 192 V CA -0.344 61.744 62.300 -0.354 0.000 0.963 192 V CB 1.850 33.465 31.823 -0.347 0.000 1.025 192 V HN 1.210 nan 8.190 nan 0.000 0.432 193 Q N 2.238 121.877 119.800 -0.269 0.000 2.267 193 Q HA 0.531 4.893 4.340 0.036 0.000 0.255 193 Q C -0.673 175.179 176.000 -0.247 0.000 0.923 193 Q CA -0.081 55.576 55.803 -0.242 0.000 0.925 193 Q CB 1.090 29.734 28.738 -0.156 0.000 1.195 193 Q HN 0.730 nan 8.270 nan 0.000 0.417 194 K N 3.015 123.219 120.400 -0.326 0.000 2.471 194 K HA 0.339 4.681 4.320 0.036 0.000 0.252 194 K C -1.444 175.065 176.600 -0.151 0.000 0.938 194 K CA -0.934 55.184 56.287 -0.281 0.000 0.796 194 K CB 1.467 33.653 32.500 -0.522 0.000 1.161 194 K HN 0.468 nan 8.250 nan 0.000 0.425 195 K N 1.918 122.303 120.400 -0.024 0.000 2.436 195 K HA 0.119 4.460 4.320 0.036 0.000 0.275 195 K C -0.804 175.888 176.600 0.154 0.000 0.999 195 K CA 0.007 56.323 56.287 0.049 0.000 0.980 195 K CB 0.212 32.731 32.500 0.030 0.000 0.919 195 K HN 0.567 nan 8.250 nan 0.000 0.484 196 C N 4.895 124.301 119.300 0.177 0.000 2.555 196 C HA 0.196 4.678 4.460 0.036 0.000 0.385 196 C C 1.155 176.204 174.990 0.098 0.000 1.296 196 C CA -0.211 58.911 59.018 0.174 0.000 1.757 196 C CB -1.020 26.790 27.740 0.116 0.000 2.445 196 C HN 0.926 nan 8.230 nan 0.000 0.571 197 E N 0.033 120.289 120.200 0.093 0.000 2.684 197 E HA 0.016 4.387 4.350 0.036 0.000 0.204 197 E C 0.995 177.621 176.600 0.043 0.000 0.900 197 E CA 0.096 56.532 56.400 0.060 0.000 1.481 197 E CB 0.177 29.912 29.700 0.059 0.000 1.468 197 E HN 0.768 nan 8.360 nan 0.000 0.778 198 T N -0.889 113.692 114.554 0.045 0.000 2.766 198 T HA 0.134 4.506 4.350 0.036 0.000 0.295 198 T C 1.330 176.037 174.700 0.010 0.000 1.024 198 T CA -0.386 61.730 62.100 0.026 0.000 1.018 198 T CB 1.007 69.890 68.868 0.025 0.000 1.002 198 T HN 0.081 nan 8.240 nan 0.000 0.532 199 I N 0.584 121.156 120.570 0.003 0.000 2.163 199 I HA -0.157 4.034 4.170 0.036 0.000 0.243 199 I C 2.872 178.980 176.117 -0.016 0.000 1.085 199 I CA 1.702 63.000 61.300 -0.004 0.000 1.347 199 I CB -0.255 37.743 38.000 -0.005 0.000 1.044 199 I HN 0.842 nan 8.210 nan 0.000 0.408 200 E N 0.234 120.419 120.200 -0.025 0.000 2.086 200 E HA -0.315 4.056 4.350 0.036 0.000 0.200 200 E C 2.012 178.567 176.600 -0.074 0.000 1.012 200 E CA 1.964 58.335 56.400 -0.049 0.000 0.812 200 E CB -0.198 29.467 29.700 -0.058 0.000 0.743 200 E HN 0.621 nan 8.360 nan 0.000 0.453 201 E N -0.117 120.037 120.200 -0.076 0.000 2.268 201 E HA -0.131 4.241 4.350 0.036 0.000 0.195 201 E C 1.940 178.504 176.600 -0.060 0.000 0.995 201 E CA 0.607 56.935 56.400 -0.119 0.000 0.836 201 E CB 0.074 29.745 29.700 -0.048 0.000 0.763 201 E HN 0.312 nan 8.360 nan 0.000 0.491 202 I N 1.002 121.562 120.570 -0.017 0.000 2.927 202 I HA -0.096 4.095 4.170 0.036 0.000 0.268 202 I C 1.147 177.282 176.117 0.029 0.000 1.153 202 I CA -0.056 61.252 61.300 0.013 0.000 1.459 202 I CB 0.251 38.263 38.000 0.019 0.000 1.149 202 I HN 0.061 nan 8.210 nan 0.000 0.443 203 Q N 1.736 121.543 119.800 0.011 0.000 2.395 203 Q HA -0.015 4.346 4.340 0.036 0.000 0.271 203 Q C -0.053 175.968 176.000 0.036 0.000 1.026 203 Q CA -0.225 55.584 55.803 0.009 0.000 0.900 203 Q CB 0.210 28.939 28.738 -0.014 0.000 1.266 203 Q HN 0.100 nan 8.270 nan 0.000 0.430 204 N N 1.909 120.600 118.700 -0.015 0.000 2.420 204 N HA 0.010 4.772 4.740 0.036 0.000 0.262 204 N C -0.249 175.190 175.510 -0.117 0.000 1.144 204 N CA -0.097 52.873 53.050 -0.133 0.000 0.952 204 N CB 1.328 39.602 38.487 -0.355 0.000 1.081 204 N HN 0.577 nan 8.380 nan 0.000 0.480 205 V N 3.799 123.684 119.914 -0.049 0.000 3.354 205 V HA 0.043 4.185 4.120 0.036 0.000 0.258 205 V C 0.208 176.263 176.094 -0.066 0.000 1.159 205 V CA 0.342 62.622 62.300 -0.034 0.000 1.125 205 V CB -0.677 31.154 31.823 0.013 0.000 0.774 205 V HN 0.855 nan 8.190 nan 0.000 0.464 206 K N 0.611 120.936 120.400 -0.124 0.000 3.898 206 K HA -0.153 4.189 4.320 0.036 0.000 0.282 206 K C 0.860 177.413 176.600 -0.078 0.000 1.014 206 K CA 0.842 57.022 56.287 -0.178 0.000 0.848 206 K CB -2.257 30.135 32.500 -0.180 0.000 1.469 206 K HN 0.697 nan 8.250 nan 0.000 0.446 207 S N -1.025 114.697 115.700 0.038 0.000 2.524 207 S HA 0.109 4.600 4.470 0.036 0.000 0.215 207 S C 0.383 175.125 174.600 0.236 0.000 0.986 207 S CA 0.204 58.488 58.200 0.141 0.000 0.911 207 S CB -0.219 63.100 63.200 0.197 0.000 0.805 207 S HN 0.522 nan 8.310 nan 0.000 0.501 208 Y N -0.613 119.748 120.300 0.102 0.000 2.609 208 Y HA 0.810 5.381 4.550 0.035 0.000 0.342 208 Y C -1.627 174.325 175.900 0.086 0.000 1.058 208 Y CA -1.645 56.525 58.100 0.116 0.000 1.055 208 Y CB 0.903 39.475 38.460 0.188 0.000 1.292 208 Y HN -0.045 nan 8.280 nan 0.000 0.476 209 D N 1.530 121.983 120.400 0.088 0.000 2.375 209 D HA 0.250 4.912 4.640 0.036 0.000 0.259 209 D C -2.057 174.324 176.300 0.134 0.000 1.235 209 D CA 0.017 54.006 54.000 -0.018 0.000 0.924 209 D CB 0.532 41.323 40.800 -0.015 0.000 1.143 209 D HN 0.715 nan 8.370 nan 0.000 0.529 210 D N 3.056 123.593 120.400 0.229 0.000 2.452 210 D HA 0.086 4.748 4.640 0.036 0.000 0.226 210 D C -0.019 176.446 176.300 0.274 0.000 1.366 210 D CA -0.318 53.833 54.000 0.252 0.000 0.986 210 D CB 1.335 42.311 40.800 0.293 0.000 1.420 210 D HN 0.086 nan 8.370 nan 0.000 0.583 211 D N 1.212 121.711 120.400 0.165 0.000 2.263 211 D HA -0.126 4.535 4.640 0.036 0.000 0.208 211 D C 1.954 178.363 176.300 0.182 0.000 0.971 211 D CA 1.392 55.481 54.000 0.148 0.000 0.867 211 D CB 0.034 40.887 40.800 0.088 0.000 0.929 211 D HN 0.586 nan 8.370 nan 0.000 0.492 212 T N -1.980 112.699 114.554 0.209 0.000 3.113 212 T HA 0.010 4.381 4.350 0.036 0.000 0.263 212 T C 0.882 175.729 174.700 0.246 0.000 1.143 212 T CA 0.026 62.268 62.100 0.236 0.000 1.090 212 T CB -0.093 68.945 68.868 0.284 0.000 0.922 212 T HN -0.150 nan 8.240 nan 0.000 0.521 213 V N 3.787 123.853 119.914 0.253 0.000 2.288 213 V HA 0.353 4.495 4.120 0.036 0.000 0.266 213 V C -2.378 173.858 176.094 0.237 0.000 1.048 213 V CA -2.248 60.148 62.300 0.161 0.000 0.842 213 V CB 0.568 32.448 31.823 0.096 0.000 1.064 213 V HN 0.248 nan 8.190 nan 0.000 0.472 214 P HA -0.003 nan 4.420 nan 0.000 0.264 214 P C -0.581 176.845 177.300 0.209 0.000 1.193 214 P CA 0.049 63.246 63.100 0.162 0.000 0.763 214 P CB 0.182 31.926 31.700 0.073 0.000 0.810 215 Y N 4.097 124.500 120.300 0.171 0.000 2.425 215 Y HA 0.230 4.801 4.550 0.035 0.000 0.331 215 Y C -0.217 175.727 175.900 0.073 0.000 1.157 215 Y CA 0.141 58.344 58.100 0.171 0.000 1.372 215 Y CB 0.526 39.071 38.460 0.142 0.000 1.253 215 Y HN 0.089 nan 8.280 nan 0.000 0.536 216 V N 7.459 127.070 119.914 -0.505 0.000 2.417 216 V HA 0.260 4.402 4.120 0.036 0.000 0.291 216 V C -0.379 175.381 176.094 -0.556 0.000 1.024 216 V CA -1.321 60.755 62.300 -0.373 0.000 0.861 216 V CB 1.422 33.090 31.823 -0.259 0.000 0.985 216 V HN 0.648 nan 8.190 nan 0.000 0.436 217 K N 5.469 125.733 120.400 -0.226 0.000 2.267 217 K HA 0.476 4.818 4.320 0.036 0.000 0.282 217 K C -0.630 175.927 176.600 -0.073 0.000 1.078 217 K CA -0.510 55.724 56.287 -0.089 0.000 0.903 217 K CB 0.544 33.102 32.500 0.096 0.000 1.111 217 K HN 0.610 nan 8.250 nan 0.000 0.475 218 L N 4.739 125.914 121.223 -0.079 0.000 2.410 218 L HA 0.041 4.402 4.340 0.036 0.000 0.273 218 L C 1.515 178.391 176.870 0.010 0.000 1.152 218 L CA -0.160 54.658 54.840 -0.037 0.000 0.855 218 L CB 0.762 42.808 42.059 -0.022 0.000 1.129 218 L HN 0.708 nan 8.230 nan 0.000 0.463 219 E N 1.529 121.735 120.200 0.011 0.000 2.158 219 E HA -0.034 4.337 4.350 0.036 0.000 0.191 219 E C 0.455 177.088 176.600 0.055 0.000 0.982 219 E CA 0.714 57.129 56.400 0.026 0.000 0.823 219 E CB 0.361 30.066 29.700 0.009 0.000 0.766 219 E HN 0.727 nan 8.360 nan 0.000 0.468 220 S N -0.632 115.108 115.700 0.068 0.000 2.588 220 S HA 0.509 5.001 4.470 0.036 0.000 0.269 220 S C -1.119 173.578 174.600 0.162 0.000 1.157 220 S CA -1.060 57.204 58.200 0.107 0.000 0.824 220 S CB 1.337 64.547 63.200 0.016 0.000 1.126 220 S HN 0.196 nan 8.310 nan 0.000 0.464 221 Y N -0.609 119.684 120.300 -0.012 0.000 2.638 221 Y HA 0.840 5.409 4.550 0.032 0.000 0.339 221 Y C -0.751 175.150 175.900 0.001 0.000 1.084 221 Y CA -1.359 56.733 58.100 -0.013 0.000 1.068 221 Y CB 0.906 39.369 38.460 0.005 0.000 1.294 221 Y HN 0.853 nan 8.280 nan 0.000 0.480 222 R N 0.930 121.425 120.500 -0.008 0.000 2.604 222 R HA 0.532 4.893 4.340 0.036 0.000 0.287 222 R C -1.386 174.983 176.300 0.114 0.000 0.970 222 R CA -0.966 55.072 56.100 -0.103 0.000 0.946 222 R CB 1.548 31.799 30.300 -0.082 0.000 1.127 222 R HN 1.038 nan 8.270 nan 0.000 0.473 223 H N -0.784 118.301 119.070 0.024 0.000 3.016 223 H HA 0.434 5.014 4.556 0.040 0.000 0.362 223 H C -1.253 174.143 175.328 0.114 0.000 1.233 223 H CA -0.940 55.252 56.048 0.238 0.000 1.124 223 H CB 0.887 30.804 29.762 0.258 0.000 1.850 223 H HN 0.294 nan 8.280 nan 0.000 0.549 224 L N 1.602 122.991 121.223 0.277 0.000 2.399 224 L HA 0.360 4.722 4.340 0.036 0.000 0.266 224 L C 0.824 177.854 176.870 0.267 0.000 1.114 224 L CA -0.880 53.979 54.840 0.032 0.000 0.804 224 L CB 1.736 43.657 42.059 -0.230 0.000 1.146 224 L HN 0.797 nan 8.230 nan 0.000 0.451 225 V N -3.649 116.333 119.914 0.112 0.000 3.477 225 V HA 0.433 4.575 4.120 0.036 0.000 0.297 225 V C -0.221 175.942 176.094 0.115 0.000 1.433 225 V CA 0.026 62.423 62.300 0.162 0.000 1.052 225 V CB 0.452 32.334 31.823 0.099 0.000 0.895 225 V HN 0.801 nan 8.190 nan 0.000 0.438 226 D N 0.004 120.439 120.400 0.059 0.000 2.671 226 D HA 0.237 4.898 4.640 0.036 0.000 0.273 226 D C -1.239 174.935 176.300 -0.210 0.000 1.264 226 D CA -0.547 53.445 54.000 -0.013 0.000 0.788 226 D CB 1.977 42.727 40.800 -0.084 0.000 1.324 226 D HN 0.038 nan 8.370 nan 0.000 0.424 227 N N 1.291 119.777 118.700 -0.357 0.000 2.447 227 N HA 0.092 4.853 4.740 0.036 0.000 0.263 227 N C -1.588 173.406 175.510 -0.860 0.000 1.226 227 N CA -0.766 51.726 53.050 -0.931 0.000 0.906 227 N CB 1.065 39.271 38.487 -0.469 0.000 1.060 227 N HN 0.184 nan 8.380 nan 0.000 0.468 228 P HA 0.141 nan 4.420 nan 0.000 0.245 228 P C -0.416 176.323 177.300 -0.935 0.000 1.206 228 P CA 0.102 62.588 63.100 -1.023 0.000 0.781 228 P CB -0.059 30.853 31.700 -1.312 0.000 0.994 229 C N -1.141 117.736 119.300 -0.705 0.000 4.484 229 C HA -0.136 4.346 4.460 0.036 0.000 0.308 229 C C -0.076 174.849 174.990 -0.110 0.000 1.291 229 C CA -0.407 58.416 59.018 -0.325 0.000 2.078 229 C CB -3.552 24.064 27.740 -0.207 0.000 1.257 229 C HN 0.156 nan 8.230 nan 0.000 0.736 230 F N 0.256 120.139 119.950 -0.113 0.000 2.458 230 F HA 0.782 5.332 4.527 0.038 0.000 0.330 230 F C 0.502 176.289 175.800 -0.023 0.000 1.082 230 F CA -1.487 56.482 58.000 -0.051 0.000 0.995 230 F CB 0.769 39.755 39.000 -0.024 0.000 1.170 230 F HN 0.025 nan 8.300 nan 0.000 0.478 231 L N 3.777 125.109 121.223 0.182 0.000 2.309 231 L HA 0.643 5.005 4.340 0.036 0.000 0.282 231 L C -1.113 175.792 176.870 0.057 0.000 1.036 231 L CA -0.840 54.055 54.840 0.091 0.000 0.806 231 L CB 1.742 43.826 42.059 0.043 0.000 1.220 231 L HN 0.407 nan 8.230 nan 0.000 0.429 232 L N 2.987 124.243 121.223 0.056 0.000 2.611 232 L HA 0.415 4.777 4.340 0.036 0.000 0.263 232 L C -0.770 176.119 176.870 0.032 0.000 0.969 232 L CA -0.093 54.763 54.840 0.027 0.000 0.894 232 L CB 1.425 43.507 42.059 0.038 0.000 1.229 232 L HN 0.467 nan 8.230 nan 0.000 0.416 233 D N 2.734 123.146 120.400 0.020 0.000 2.358 233 D HA 0.428 5.090 4.640 0.036 0.000 0.244 233 D C 0.050 176.375 176.300 0.042 0.000 1.163 233 D CA 0.312 54.332 54.000 0.034 0.000 0.945 233 D CB 1.845 42.664 40.800 0.031 0.000 1.152 233 D HN 0.766 nan 8.370 nan 0.000 0.451 234 A N 0.336 123.195 122.820 0.065 0.000 2.584 234 A HA 0.347 4.688 4.320 0.036 0.000 0.239 234 A C 1.375 178.998 177.584 0.065 0.000 1.043 234 A CA 0.875 52.961 52.037 0.082 0.000 0.756 234 A CB -0.455 18.613 19.000 0.113 0.000 0.963 234 A HN 0.830 nan 8.150 nan 0.000 0.511 235 G N 1.845 110.674 108.800 0.048 0.000 2.175 235 G HA2 -0.030 3.951 3.960 0.036 0.000 0.265 235 G HA3 -0.030 3.951 3.960 0.036 0.000 0.265 235 G C 0.939 175.834 174.900 -0.008 0.000 0.979 235 G CA 0.801 45.917 45.100 0.028 0.000 0.663 235 G HN 2.048 nan 8.290 nan 0.000 0.533 236 G N -0.616 108.173 108.800 -0.019 0.000 2.527 236 G HA2 0.533 4.514 3.960 0.036 0.000 0.248 236 G HA3 0.533 4.514 3.960 0.036 0.000 0.248 236 G C -0.079 174.760 174.900 -0.102 0.000 1.231 236 G CA -0.322 44.748 45.100 -0.050 0.000 0.838 236 G HN 0.697 nan 8.290 nan 0.000 0.570 237 I N 1.186 121.683 120.570 -0.121 0.000 2.466 237 I HA 0.511 4.703 4.170 0.036 0.000 0.289 237 I C 0.611 176.620 176.117 -0.180 0.000 1.026 237 I CA -0.651 60.548 61.300 -0.169 0.000 1.078 237 I CB 2.210 40.113 38.000 -0.160 0.000 1.249 237 I HN 0.636 nan 8.210 nan 0.000 0.429 238 G N 4.645 113.320 108.800 -0.208 0.000 2.600 238 G HA2 0.755 4.736 3.960 0.036 0.000 0.303 238 G HA3 0.755 4.736 3.960 0.036 0.000 0.303 238 G C -1.493 173.260 174.900 -0.244 0.000 1.253 238 G CA -0.540 44.425 45.100 -0.226 0.000 0.974 238 G HN 0.302 nan 8.290 nan 0.000 0.483 239 V N 0.516 120.270 119.914 -0.266 0.000 2.569 239 V HA 0.479 4.620 4.120 0.036 0.000 0.301 239 V C -0.539 175.341 176.094 -0.357 0.000 1.044 239 V CA -0.454 61.681 62.300 -0.275 0.000 0.874 239 V CB 1.420 33.111 31.823 -0.220 0.000 1.002 239 V HN 0.587 nan 8.190 nan 0.000 0.424 240 L N 3.640 124.575 121.223 -0.480 0.000 2.346 240 L HA 0.871 5.232 4.340 0.036 0.000 0.274 240 L C 0.224 176.734 176.870 -0.599 0.000 1.007 240 L CA 0.114 54.507 54.840 -0.746 0.000 0.818 240 L CB 2.048 43.194 42.059 -1.522 0.000 1.284 240 L HN 0.745 nan 8.230 nan 0.000 0.424 241 S N 0.599 116.047 115.700 -0.419 0.000 3.576 241 S HA 0.673 5.164 4.470 0.036 0.000 0.321 241 S C -1.986 172.312 174.600 -0.504 0.000 1.174 241 S CA -0.348 57.622 58.200 -0.382 0.000 1.102 241 S CB 0.920 64.017 63.200 -0.171 0.000 1.467 241 S HN 0.366 nan 8.310 nan 0.000 0.701 242 Y N 0.278 120.637 120.300 0.099 0.000 2.544 242 Y HA 0.724 5.296 4.550 0.036 0.000 0.342 242 Y C 0.084 175.944 175.900 -0.067 0.000 1.062 242 Y CA -0.626 57.512 58.100 0.064 0.000 1.023 242 Y CB 1.641 40.133 38.460 0.054 0.000 1.308 242 Y HN 0.784 nan 8.280 nan 0.000 0.457 243 A N 0.325 123.178 122.820 0.055 0.000 2.316 243 A HA 0.510 4.852 4.320 0.036 0.000 0.284 243 A C -0.345 177.142 177.584 -0.162 0.000 1.115 243 A CA -0.455 51.464 52.037 -0.197 0.000 0.812 243 A CB -0.521 18.330 19.000 -0.249 0.000 1.064 243 A HN 1.095 nan 8.150 nan 0.000 0.489 244 H N 0.826 119.896 119.070 0.001 0.000 2.690 244 H HA -0.182 4.395 4.556 0.036 0.000 0.309 244 H C 0.189 175.587 175.328 0.116 0.000 1.138 244 H CA 1.042 57.120 56.048 0.050 0.000 1.142 244 H CB -2.010 27.796 29.762 0.072 0.000 1.410 244 H HN 0.907 nan 8.280 nan 0.000 0.409 245 H N -2.711 116.420 119.070 0.100 0.000 2.861 245 H HA -0.184 4.394 4.556 0.036 0.000 0.289 245 H C 0.203 175.540 175.328 0.016 0.000 1.176 245 H CA 1.142 57.224 56.048 0.058 0.000 1.146 245 H CB -1.198 28.593 29.762 0.049 0.000 1.330 245 H HN 0.639 nan 8.280 nan 0.000 0.379 246 N N 0.483 119.244 118.700 0.102 0.000 2.483 246 N HA 0.197 4.959 4.740 0.036 0.000 0.267 246 N C 0.825 176.296 175.510 -0.065 0.000 0.998 246 N CA -0.562 52.510 53.050 0.037 0.000 0.918 246 N CB 0.420 38.968 38.487 0.101 0.000 1.215 246 N HN -0.009 nan 8.380 nan 0.000 0.500 247 I N 1.491 121.892 120.570 -0.280 0.000 2.657 247 I HA -0.177 4.014 4.170 0.036 0.000 0.261 247 I C 1.079 177.153 176.117 -0.073 0.000 1.212 247 I CA 0.991 62.002 61.300 -0.482 0.000 1.453 247 I CB 0.001 37.728 38.000 -0.455 0.000 1.092 247 I HN 0.528 nan 8.210 nan 0.000 0.452 248 D N 0.705 121.094 120.400 -0.018 0.000 2.349 248 D HA -0.031 4.631 4.640 0.036 0.000 0.224 248 D C 0.554 176.893 176.300 0.064 0.000 1.029 248 D CA 0.573 54.581 54.000 0.013 0.000 0.879 248 D CB 0.010 40.810 40.800 -0.000 0.000 0.906 248 D HN 0.482 nan 8.370 nan 0.000 0.528 249 E N 1.478 121.764 120.200 0.143 0.000 3.659 249 E HA 0.153 4.525 4.350 0.036 0.000 0.217 249 E C -2.434 174.301 176.600 0.224 0.000 1.141 249 E CA -1.595 54.900 56.400 0.158 0.000 1.340 249 E CB 1.239 31.035 29.700 0.161 0.000 1.295 249 E HN 0.127 nan 8.360 nan 0.000 0.434 250 P HA 0.098 nan 4.420 nan 0.000 0.268 250 P C -0.707 176.710 177.300 0.195 0.000 1.205 250 P CA 0.065 63.231 63.100 0.110 0.000 0.771 250 P CB 1.377 32.870 31.700 -0.345 0.000 0.858 251 A N 2.852 125.809 122.820 0.229 0.000 2.539 251 A HA 0.577 4.919 4.320 0.036 0.000 0.296 251 A C -1.300 176.280 177.584 -0.006 0.000 1.073 251 A CA -0.803 51.305 52.037 0.118 0.000 0.700 251 A CB 1.208 20.207 19.000 -0.001 0.000 1.296 251 A HN 0.514 nan 8.150 nan 0.000 0.405 252 L N 0.666 121.726 121.223 -0.272 0.000 2.290 252 L HA 0.627 4.988 4.340 0.036 0.000 0.284 252 L C 0.219 176.877 176.870 -0.354 0.000 1.078 252 L CA -0.055 54.513 54.840 -0.453 0.000 0.815 252 L CB 0.987 42.478 42.059 -0.946 0.000 1.162 252 L HN 0.728 nan 8.230 nan 0.000 0.435 253 E N 3.990 124.008 120.200 -0.304 0.000 2.166 253 E HA 0.111 4.482 4.350 0.036 0.000 0.279 253 E C 0.506 176.958 176.600 -0.247 0.000 1.095 253 E CA 0.333 56.587 56.400 -0.242 0.000 0.888 253 E CB 0.400 29.972 29.700 -0.213 0.000 1.041 253 E HN 0.785 nan 8.360 nan 0.000 0.414 254 L N 3.431 124.524 121.223 -0.216 0.000 2.265 254 L HA -0.096 4.266 4.340 0.036 0.000 0.215 254 L C 1.721 178.491 176.870 -0.166 0.000 1.117 254 L CA 1.109 55.831 54.840 -0.197 0.000 0.782 254 L CB -0.250 41.712 42.059 -0.161 0.000 0.914 254 L HN 0.636 nan 8.230 nan 0.000 0.441 255 A N -0.146 122.590 122.820 -0.139 0.000 2.278 255 A HA 0.334 4.676 4.320 0.036 0.000 0.212 255 A C 1.689 179.192 177.584 -0.135 0.000 1.213 255 A CA 0.571 52.546 52.037 -0.103 0.000 0.840 255 A CB -0.704 18.284 19.000 -0.020 0.000 0.866 255 A HN 0.451 nan 8.150 nan 0.000 0.489 256 G N 1.085 109.777 108.800 -0.180 0.000 2.684 256 G HA2 -0.343 3.639 3.960 0.036 0.000 0.332 256 G HA3 -0.343 3.639 3.960 0.036 0.000 0.332 256 G C -0.772 174.007 174.900 -0.202 0.000 1.306 256 G CA 0.749 45.728 45.100 -0.201 0.000 1.002 256 G HN 0.431 nan 8.290 nan 0.000 0.545 257 P HA 0.229 nan 4.420 nan 0.000 0.255 257 P C 0.473 177.467 177.300 -0.509 0.000 1.248 257 P CA -0.036 62.893 63.100 -0.285 0.000 0.807 257 P CB 0.061 31.615 31.700 -0.243 0.000 1.150 258 F N 3.029 122.580 119.950 -0.666 0.000 2.529 258 F HA 0.258 4.806 4.527 0.036 0.000 0.365 258 F C 0.090 175.647 175.800 -0.405 0.000 1.102 258 F CA 0.050 57.550 58.000 -0.833 0.000 1.271 258 F CB 0.601 39.281 39.000 -0.533 0.000 1.120 258 F HN -0.212 nan 8.300 nan 0.000 0.579 259 V N 2.107 121.415 119.914 -1.011 0.000 2.971 259 V HA 0.560 4.701 4.120 0.036 0.000 0.309 259 V C -0.511 175.104 176.094 -0.799 0.000 1.130 259 V CA -0.879 61.074 62.300 -0.579 0.000 0.964 259 V CB 0.936 32.634 31.823 -0.208 0.000 1.029 259 V HN 0.901 nan 8.190 nan 0.000 0.427 260 S N 2.557 118.019 115.700 -0.397 0.000 2.560 260 S HA 0.418 4.910 4.470 0.036 0.000 0.284 260 S C -2.334 172.180 174.600 -0.144 0.000 1.327 260 S CA -0.594 57.483 58.200 -0.204 0.000 1.055 260 S CB -0.261 62.939 63.200 -0.000 0.000 0.868 260 S HN 0.848 nan 8.310 nan 0.000 0.506 261 P HA 0.264 nan 4.420 nan 0.000 0.265 261 P C -2.180 175.098 177.300 -0.036 0.000 1.193 261 P CA -0.825 62.240 63.100 -0.058 0.000 0.765 261 P CB -0.767 30.917 31.700 -0.027 0.000 0.823 262 P HA 0.007 nan 4.420 nan 0.000 0.267 262 P C -0.309 176.983 177.300 -0.014 0.000 1.201 262 P CA -0.057 63.029 63.100 -0.022 0.000 0.775 262 P CB 0.555 32.241 31.700 -0.023 0.000 0.854 263 E N 0.000 120.196 120.200 -0.007 0.000 2.725 263 E HA 0.000 4.372 4.350 0.036 0.000 0.291 263 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 263 E CB 0.000 29.700 29.700 0.000 0.000 0.812 263 E HN 0.000 nan 8.360 nan 0.000 0.440