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 3csq_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVYVSNKYLT MSEMKVNAQY ILNYLSSNGW TKQAICGMLG NMQSESTINP DATA SEQUENCE GLWQNLDEGN TSLGFGLVQW TPASNYINWA NSQGLPYKNM DSELKRIIWE DATA SEQUENCE VNNNAQWINL RDMTFKEYIK STKTPRELAM IFLASYERPA NPNQPERGDQ DATA SEQUENCE AEYWYKNLSX XXXXXLQLAQ FPMDIINISQ GENGSFSHKG TLCIDFVGKT DATA SEQUENCE EKYPYYAPCD CTCVWRGDAS AYLAWTSDKE VMCADGSVRY ITWVNVHESP DATA SEQUENCE LPFDVGKKLK KGDLMGHTGI GXXXXGDHWH FNVIDGKEYQ GWTKKPDSCL DATA SEQUENCE AGTELHIYDV FAVNNVEIIN GNGYDWKTSD WQDG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.170 176.300 -0.217 0.000 1.140 1 M CA 0.000 55.224 55.300 -0.127 0.000 0.988 1 M CB 0.000 32.543 32.600 -0.095 0.000 1.302 2 V N 1.236 120.938 119.914 -0.353 0.000 2.914 2 V HA 0.683 4.710 4.120 -0.155 0.000 0.314 2 V C -1.490 174.367 176.094 -0.395 0.000 1.084 2 V CA -0.707 61.374 62.300 -0.367 0.000 0.963 2 V CB 1.927 33.451 31.823 -0.498 0.000 1.025 2 V HN 0.767 nan 8.190 nan 0.000 0.432 3 Y N 1.767 121.990 120.300 -0.128 0.000 2.350 3 Y HA 0.714 5.171 4.550 -0.155 0.000 0.340 3 Y C 0.131 175.969 175.900 -0.103 0.000 1.006 3 Y CA -0.507 57.541 58.100 -0.088 0.000 1.166 3 Y CB 1.764 40.191 38.460 -0.055 0.000 1.168 3 Y HN 0.518 nan 8.280 nan 0.000 0.502 4 V N 3.788 123.712 119.914 0.017 0.000 2.462 4 V HA 0.622 4.649 4.120 -0.155 0.000 0.288 4 V C -0.814 175.285 176.094 0.009 0.000 1.020 4 V CA -0.614 61.670 62.300 -0.027 0.000 0.857 4 V CB 1.116 32.897 31.823 -0.071 0.000 1.013 4 V HN 0.825 nan 8.190 nan 0.000 0.431 5 S N 2.569 118.278 115.700 0.014 0.000 2.636 5 S HA 0.461 4.838 4.470 -0.155 0.000 0.268 5 S C -0.734 173.890 174.600 0.040 0.000 1.159 5 S CA -0.890 57.336 58.200 0.043 0.000 0.815 5 S CB 1.862 65.090 63.200 0.047 0.000 1.130 5 S HN 0.555 nan 8.310 nan 0.000 0.471 6 N N 0.906 119.652 118.700 0.077 0.000 3.025 6 N HA 0.331 4.978 4.740 -0.155 0.000 0.315 6 N C -0.736 174.741 175.510 -0.054 0.000 1.511 6 N CA -0.312 52.788 53.050 0.084 0.000 1.097 6 N CB -0.172 38.466 38.487 0.251 0.000 1.395 6 N HN 0.677 nan 8.380 nan 0.000 0.511 7 K N 0.803 121.124 120.400 -0.132 0.000 2.546 7 K HA 0.179 4.406 4.320 -0.155 0.000 0.264 7 K C -1.304 175.163 176.600 -0.222 0.000 0.937 7 K CA -0.663 55.512 56.287 -0.187 0.000 0.833 7 K CB 0.921 33.393 32.500 -0.046 0.000 1.378 7 K HN 0.005 nan 8.250 nan 0.000 0.432 8 Y N 2.785 123.100 120.300 0.024 0.000 2.442 8 Y HA 0.138 4.595 4.550 -0.155 0.000 0.330 8 Y C 0.481 176.373 175.900 -0.013 0.000 1.129 8 Y CA -0.493 57.610 58.100 0.005 0.000 1.365 8 Y CB 0.577 39.040 38.460 0.005 0.000 1.233 8 Y HN 0.224 nan 8.280 nan 0.000 0.529 9 L N 3.584 124.883 121.223 0.126 0.000 2.395 9 L HA 0.247 4.494 4.340 -0.155 0.000 0.269 9 L C 0.807 177.689 176.870 0.020 0.000 1.133 9 L CA -0.741 54.112 54.840 0.022 0.000 0.812 9 L CB 0.805 42.851 42.059 -0.023 0.000 1.125 9 L HN 0.700 nan 8.230 nan 0.000 0.452 10 T N -1.002 113.530 114.554 -0.037 0.000 2.788 10 T HA 0.094 4.351 4.350 -0.155 0.000 0.287 10 T C 0.922 175.612 174.700 -0.017 0.000 1.007 10 T CA -0.645 61.437 62.100 -0.030 0.000 1.005 10 T CB 0.884 69.722 68.868 -0.051 0.000 1.012 10 T HN 0.597 nan 8.240 nan 0.000 0.530 11 M N 1.771 121.370 119.600 -0.001 0.000 2.144 11 M HA -0.105 4.281 4.480 -0.155 0.000 0.260 11 M C 2.347 178.702 176.300 0.091 0.000 1.067 11 M CA 2.337 57.666 55.300 0.048 0.000 1.095 11 M CB -1.122 31.467 32.600 -0.017 0.000 1.365 11 M HN 0.895 nan 8.290 nan 0.000 0.406 12 S N -0.872 114.838 115.700 0.017 0.000 2.368 12 S HA -0.155 4.222 4.470 -0.155 0.000 0.224 12 S C 1.792 176.355 174.600 -0.062 0.000 1.029 12 S CA 1.447 59.654 58.200 0.012 0.000 0.988 12 S CB -0.800 62.394 63.200 -0.010 0.000 0.838 12 S HN 0.662 nan 8.310 nan 0.000 0.462 13 E N 1.297 121.349 120.200 -0.247 0.000 2.077 13 E HA -0.038 4.219 4.350 -0.155 0.000 0.193 13 E C 2.222 178.713 176.600 -0.182 0.000 0.989 13 E CA 1.560 57.627 56.400 -0.555 0.000 0.800 13 E CB -0.377 28.804 29.700 -0.865 0.000 0.746 13 E HN 0.547 nan 8.360 nan 0.000 0.452 14 M N 0.648 120.228 119.600 -0.032 0.000 2.149 14 M HA -0.197 4.189 4.480 -0.155 0.000 0.261 14 M C 2.404 178.703 176.300 -0.002 0.000 1.064 14 M CA 1.321 56.644 55.300 0.039 0.000 1.102 14 M CB -0.241 32.488 32.600 0.216 0.000 1.369 14 M HN -0.019 nan 8.290 nan 0.000 0.408 15 K N 0.494 121.008 120.400 0.189 0.000 2.155 15 K HA -0.097 4.130 4.320 -0.155 0.000 0.203 15 K C 1.703 178.357 176.600 0.090 0.000 1.052 15 K CA 0.985 57.415 56.287 0.238 0.000 0.948 15 K CB 0.113 32.859 32.500 0.411 0.000 0.728 15 K HN 0.135 nan 8.250 nan 0.000 0.448 16 V N 2.189 122.173 119.914 0.116 0.000 2.261 16 V HA -0.266 3.761 4.120 -0.155 0.000 0.246 16 V C 1.879 178.038 176.094 0.109 0.000 1.047 16 V CA 2.047 64.443 62.300 0.160 0.000 1.015 16 V CB -0.671 31.351 31.823 0.331 0.000 0.642 16 V HN 0.411 nan 8.190 nan 0.000 0.446 17 N N 0.432 119.173 118.700 0.068 0.000 2.149 17 N HA -0.123 4.524 4.740 -0.155 0.000 0.188 17 N C 1.764 177.218 175.510 -0.094 0.000 1.019 17 N CA 1.642 54.685 53.050 -0.013 0.000 0.857 17 N CB -0.556 37.902 38.487 -0.048 0.000 0.997 17 N HN 0.506 nan 8.380 nan 0.000 0.426 18 A N 0.349 123.010 122.820 -0.264 0.000 1.898 18 A HA -0.145 4.082 4.320 -0.155 0.000 0.216 18 A C 2.198 179.650 177.584 -0.220 0.000 1.181 18 A CA 1.410 53.173 52.037 -0.457 0.000 0.620 18 A CB -0.586 17.759 19.000 -1.092 0.000 0.819 18 A HN 0.246 nan 8.150 nan 0.000 0.442 19 Q N -1.419 118.323 119.800 -0.097 0.000 2.124 19 Q HA -0.194 4.053 4.340 -0.155 0.000 0.202 19 Q C 1.772 177.788 176.000 0.027 0.000 0.977 19 Q CA 2.131 57.929 55.803 -0.008 0.000 0.850 19 Q CB -0.620 28.145 28.738 0.046 0.000 0.901 19 Q HN 0.725 nan 8.270 nan 0.000 0.429 20 Y N -0.050 120.219 120.300 -0.053 0.000 2.145 20 Y HA -0.149 4.308 4.550 -0.154 0.000 0.286 20 Y C 1.716 177.600 175.900 -0.027 0.000 1.145 20 Y CA 1.810 59.896 58.100 -0.023 0.000 1.148 20 Y CB -0.131 38.312 38.460 -0.028 0.000 0.981 20 Y HN 0.151 nan 8.280 nan 0.000 0.507 21 I N -0.153 120.490 120.570 0.121 0.000 2.226 21 I HA -0.323 3.754 4.170 -0.155 0.000 0.245 21 I C 2.566 178.633 176.117 -0.084 0.000 1.100 21 I CA 1.486 62.773 61.300 -0.022 0.000 1.374 21 I CB -0.499 37.429 38.000 -0.120 0.000 1.057 21 I HN 0.336 nan 8.210 nan 0.000 0.413 22 L N 0.858 122.031 121.223 -0.083 0.000 2.012 22 L HA -0.277 3.970 4.340 -0.155 0.000 0.210 22 L C 2.153 178.991 176.870 -0.054 0.000 1.073 22 L CA 2.043 56.845 54.840 -0.063 0.000 0.748 22 L CB -0.440 41.593 42.059 -0.043 0.000 0.891 22 L HN 0.332 nan 8.230 nan 0.000 0.431 23 N N -1.656 116.998 118.700 -0.077 0.000 2.120 23 N HA -0.259 4.388 4.740 -0.155 0.000 0.188 23 N C 1.777 177.222 175.510 -0.110 0.000 1.024 23 N CA 1.437 54.428 53.050 -0.099 0.000 0.852 23 N CB -0.246 38.149 38.487 -0.152 0.000 1.003 23 N HN 0.335 nan 8.380 nan 0.000 0.424 24 Y N 1.692 121.824 120.300 -0.280 0.000 2.109 24 Y HA -0.065 4.392 4.550 -0.154 0.000 0.285 24 Y C 1.936 177.726 175.900 -0.184 0.000 1.131 24 Y CA 1.359 59.309 58.100 -0.248 0.000 1.121 24 Y CB -0.273 38.023 38.460 -0.273 0.000 0.987 24 Y HN -0.024 nan 8.280 nan 0.000 0.495 25 L N -1.202 120.038 121.223 0.029 0.000 2.217 25 L HA -0.169 4.078 4.340 -0.155 0.000 0.211 25 L C 2.399 179.253 176.870 -0.027 0.000 1.107 25 L CA 1.088 55.827 54.840 -0.169 0.000 0.783 25 L CB -0.638 41.032 42.059 -0.648 0.000 0.919 25 L HN 0.100 nan 8.230 nan 0.000 0.442 26 S N -0.325 115.378 115.700 0.005 0.000 2.400 26 S HA -0.162 4.215 4.470 -0.155 0.000 0.232 26 S C 2.101 176.727 174.600 0.044 0.000 1.025 26 S CA 1.566 59.802 58.200 0.059 0.000 0.993 26 S CB -0.124 63.096 63.200 0.034 0.000 0.808 26 S HN 0.404 nan 8.310 nan 0.000 0.478 27 S N 1.637 117.323 115.700 -0.023 0.000 2.522 27 S HA 0.118 4.494 4.470 -0.155 0.000 0.227 27 S C 1.076 175.667 174.600 -0.015 0.000 0.986 27 S CA 0.322 58.494 58.200 -0.046 0.000 0.929 27 S CB -0.079 63.039 63.200 -0.137 0.000 0.769 27 S HN 0.470 nan 8.310 nan 0.000 0.529 28 N N 0.422 119.150 118.700 0.046 0.000 2.275 28 N HA 0.219 4.866 4.740 -0.155 0.000 0.236 28 N C 0.939 176.609 175.510 0.267 0.000 1.154 28 N CA 0.569 53.698 53.050 0.131 0.000 0.866 28 N CB 1.185 39.761 38.487 0.149 0.000 1.093 28 N HN 0.484 nan 8.380 nan 0.000 0.515 29 G N 0.161 109.091 108.800 0.217 0.000 2.179 29 G HA2 -0.207 3.660 3.960 -0.155 0.000 0.220 29 G HA3 -0.207 3.660 3.960 -0.155 0.000 0.220 29 G C -0.459 174.561 174.900 0.200 0.000 0.990 29 G CA -0.498 44.701 45.100 0.165 0.000 0.646 29 G HN 0.198 nan 8.290 nan 0.000 0.517 30 W N 2.071 123.377 121.300 0.010 0.000 2.313 30 W HA 0.617 5.183 4.660 -0.157 0.000 0.328 30 W C 1.201 177.729 176.519 0.015 0.000 1.197 30 W CA 0.218 57.572 57.345 0.016 0.000 1.235 30 W CB 0.685 30.173 29.460 0.047 0.000 1.158 30 W HN 0.364 nan 8.180 nan 0.000 0.578 31 T N -1.019 113.662 114.554 0.211 0.000 2.882 31 T HA 0.176 4.433 4.350 -0.155 0.000 0.287 31 T C 1.104 175.920 174.700 0.194 0.000 1.014 31 T CA -0.662 61.525 62.100 0.144 0.000 1.049 31 T CB 1.427 70.331 68.868 0.061 0.000 1.001 31 T HN 0.573 nan 8.240 nan 0.000 0.525 32 K N 0.384 120.894 120.400 0.184 0.000 2.103 32 K HA -0.202 4.025 4.320 -0.155 0.000 0.207 32 K C 2.245 179.026 176.600 0.302 0.000 1.048 32 K CA 1.546 57.966 56.287 0.221 0.000 0.930 32 K CB -0.149 32.469 32.500 0.196 0.000 0.716 32 K HN 0.625 nan 8.250 nan 0.000 0.444 33 Q N -0.184 119.769 119.800 0.255 0.000 2.119 33 Q HA -0.072 4.174 4.340 -0.155 0.000 0.201 33 Q C 1.891 177.941 176.000 0.085 0.000 0.972 33 Q CA 1.741 57.619 55.803 0.125 0.000 0.847 33 Q CB -0.152 28.572 28.738 -0.024 0.000 0.903 33 Q HN 0.404 nan 8.270 nan 0.000 0.433 34 A N 0.216 123.070 122.820 0.057 0.000 1.897 34 A HA -0.109 4.118 4.320 -0.155 0.000 0.215 34 A C 2.056 179.857 177.584 0.362 0.000 1.181 34 A CA 0.992 53.029 52.037 -0.001 0.000 0.620 34 A CB -0.589 18.352 19.000 -0.098 0.000 0.821 34 A HN 0.329 nan 8.150 nan 0.000 0.443 35 I N -0.459 120.334 120.570 0.370 0.000 2.163 35 I HA -0.352 3.725 4.170 -0.155 0.000 0.243 35 I C 2.488 178.691 176.117 0.144 0.000 1.085 35 I CA 1.312 62.756 61.300 0.240 0.000 1.347 35 I CB -0.500 37.576 38.000 0.126 0.000 1.044 35 I HN 0.374 nan 8.210 nan 0.000 0.408 36 C N 0.802 120.218 119.300 0.193 0.000 2.446 36 C HA -0.041 4.326 4.460 -0.155 0.000 0.277 36 C C 3.011 178.112 174.990 0.186 0.000 1.275 36 C CA 0.815 59.962 59.018 0.216 0.000 1.727 36 C CB -1.696 26.252 27.740 0.346 0.000 2.010 36 C HN 0.676 nan 8.230 nan 0.000 0.486 37 G N 0.248 109.160 108.800 0.186 0.000 2.469 37 G HA2 -0.353 3.514 3.960 -0.155 0.000 0.219 37 G HA3 -0.353 3.514 3.960 -0.155 0.000 0.219 37 G C 1.620 176.548 174.900 0.047 0.000 1.150 37 G CA 1.285 46.502 45.100 0.195 0.000 0.763 37 G HN 0.570 nan 8.290 nan 0.000 0.561 38 M N -0.294 119.275 119.600 -0.052 0.000 2.193 38 M HA 0.188 4.575 4.480 -0.155 0.000 0.265 38 M C 2.442 178.531 176.300 -0.352 0.000 1.071 38 M CA 0.940 55.918 55.300 -0.537 0.000 1.140 38 M CB -0.108 32.214 32.600 -0.462 0.000 1.369 38 M HN 0.190 nan 8.290 nan 0.000 0.423 39 L N -0.147 120.974 121.223 -0.170 0.000 2.079 39 L HA -0.157 4.090 4.340 -0.155 0.000 0.210 39 L C 2.562 179.441 176.870 0.015 0.000 1.081 39 L CA 1.366 56.104 54.840 -0.171 0.000 0.752 39 L CB -1.357 40.527 42.059 -0.292 0.000 0.896 39 L HN 0.515 nan 8.230 nan 0.000 0.433 40 G N -0.380 108.505 108.800 0.141 0.000 2.442 40 G HA2 -0.268 3.599 3.960 -0.155 0.000 0.219 40 G HA3 -0.268 3.599 3.960 -0.155 0.000 0.219 40 G C 1.433 176.373 174.900 0.067 0.000 1.141 40 G CA 0.722 45.935 45.100 0.188 0.000 0.763 40 G HN 0.344 nan 8.290 nan 0.000 0.554 41 N N 0.291 118.968 118.700 -0.038 0.000 2.080 41 N HA -0.048 4.598 4.740 -0.155 0.000 0.189 41 N C 2.431 177.898 175.510 -0.071 0.000 1.036 41 N CA 1.245 54.258 53.050 -0.062 0.000 0.846 41 N CB -0.291 38.110 38.487 -0.143 0.000 1.015 41 N HN 0.289 nan 8.380 nan 0.000 0.423 42 M N 1.145 120.661 119.600 -0.141 0.000 2.149 42 M HA -0.220 4.167 4.480 -0.155 0.000 0.261 42 M C 2.361 178.630 176.300 -0.051 0.000 1.064 42 M CA 1.412 56.632 55.300 -0.133 0.000 1.102 42 M CB -0.336 32.147 32.600 -0.195 0.000 1.369 42 M HN 0.199 nan 8.290 nan 0.000 0.408 43 Q N 0.061 119.873 119.800 0.020 0.000 2.096 43 Q HA -0.178 4.069 4.340 -0.155 0.000 0.204 43 Q C 1.943 177.969 176.000 0.043 0.000 0.982 43 Q CA 2.108 57.966 55.803 0.092 0.000 0.850 43 Q CB 0.039 28.927 28.738 0.250 0.000 0.901 43 Q HN 0.423 nan 8.270 nan 0.000 0.422 44 S N 0.552 116.267 115.700 0.025 0.000 2.368 44 S HA -0.124 4.253 4.470 -0.155 0.000 0.225 44 S C 1.668 176.268 174.600 0.001 0.000 1.030 44 S CA 1.216 59.417 58.200 0.002 0.000 0.999 44 S CB -0.154 63.048 63.200 0.003 0.000 0.844 44 S HN 0.416 nan 8.310 nan 0.000 0.459 45 E N 1.037 121.234 120.200 -0.005 0.000 2.107 45 E HA -0.032 4.225 4.350 -0.155 0.000 0.191 45 E C 1.768 178.383 176.600 0.026 0.000 0.982 45 E CA 1.393 57.790 56.400 -0.004 0.000 0.809 45 E CB -0.098 29.573 29.700 -0.048 0.000 0.756 45 E HN 0.628 nan 8.360 nan 0.000 0.459 46 S N -1.592 114.121 115.700 0.022 0.000 2.904 46 S HA -0.010 4.367 4.470 -0.155 0.000 0.260 46 S C 0.519 175.173 174.600 0.090 0.000 1.000 46 S CA 0.577 58.804 58.200 0.046 0.000 1.274 46 S CB -0.203 62.953 63.200 -0.073 0.000 1.196 46 S HN 0.099 nan 8.310 nan 0.000 0.678 47 T N 1.992 116.602 114.554 0.094 0.000 3.897 47 T HA -0.261 3.996 4.350 -0.155 0.000 0.353 47 T C 0.545 175.262 174.700 0.029 0.000 0.758 47 T CA 0.850 63.003 62.100 0.089 0.000 1.883 47 T CB -3.076 65.883 68.868 0.151 0.000 1.849 47 T HN 1.530 nan 8.240 nan 0.000 0.791 48 I N -2.444 118.109 120.570 -0.028 0.000 6.532 48 I HA -0.229 3.848 4.170 -0.155 0.000 0.126 48 I C 0.277 176.338 176.117 -0.093 0.000 1.811 48 I CA 0.872 62.114 61.300 -0.096 0.000 2.115 48 I CB -1.938 35.975 38.000 -0.146 0.000 3.474 48 I HN 0.644 nan 8.210 nan 0.000 0.192 49 N N 3.173 121.815 118.700 -0.097 0.000 2.479 49 N HA 0.344 4.991 4.740 -0.155 0.000 0.261 49 N C -1.251 174.134 175.510 -0.208 0.000 0.979 49 N CA -2.311 50.672 53.050 -0.112 0.000 0.930 49 N CB 1.679 40.121 38.487 -0.075 0.000 1.172 49 N HN -0.061 nan 8.380 nan 0.000 0.499 50 P HA 0.027 nan 4.420 nan 0.000 0.228 50 P C 0.773 177.799 177.300 -0.458 0.000 1.151 50 P CA 0.680 63.608 63.100 -0.288 0.000 0.770 50 P CB 0.240 31.833 31.700 -0.179 0.000 0.786 51 G N -0.754 107.849 108.800 -0.328 0.000 3.126 51 G HA2 0.161 4.028 3.960 -0.155 0.000 0.224 51 G HA3 0.161 4.028 3.960 -0.155 0.000 0.224 51 G C 0.133 174.896 174.900 -0.228 0.000 1.142 51 G CA -0.109 44.861 45.100 -0.218 0.000 0.759 51 G HN 0.241 nan 8.290 nan 0.000 0.550 52 L N 0.881 121.866 121.223 -0.396 0.000 2.290 52 L HA 0.614 4.861 4.340 -0.155 0.000 0.284 52 L C -0.701 176.045 176.870 -0.206 0.000 1.078 52 L CA -1.006 53.716 54.840 -0.197 0.000 0.815 52 L CB 0.745 42.697 42.059 -0.179 0.000 1.162 52 L HN 0.132 nan 8.230 nan 0.000 0.435 53 W N 3.857 125.222 121.300 0.110 0.000 2.376 53 W HA 0.356 4.923 4.660 -0.155 0.000 0.322 53 W C 0.127 176.713 176.519 0.113 0.000 1.160 53 W CA -0.225 57.256 57.345 0.226 0.000 1.218 53 W CB 0.679 30.288 29.460 0.248 0.000 1.205 53 W HN 0.469 nan 8.180 nan 0.000 0.559 54 Q N 2.594 122.605 119.800 0.351 0.000 2.283 54 Q HA -0.144 4.103 4.340 -0.155 0.000 0.301 54 Q C 0.461 176.604 176.000 0.239 0.000 1.063 54 Q CA 1.135 57.088 55.803 0.249 0.000 0.952 54 Q CB -0.150 28.723 28.738 0.225 0.000 1.166 54 Q HN 0.753 nan 8.270 nan 0.000 0.381 55 N N 3.071 121.901 118.700 0.216 0.000 2.681 55 N HA -0.267 4.379 4.740 -0.155 0.000 0.250 55 N C -0.283 175.315 175.510 0.147 0.000 1.133 55 N CA 0.515 53.681 53.050 0.192 0.000 0.732 55 N CB -1.286 37.289 38.487 0.147 0.000 1.107 55 N HN 0.760 nan 8.380 nan 0.000 0.559 56 L N -3.374 117.923 121.223 0.125 0.000 4.625 56 L HA -0.252 3.995 4.340 -0.155 0.000 0.428 56 L C -0.021 176.908 176.870 0.098 0.000 1.129 56 L CA 0.887 55.777 54.840 0.083 0.000 0.978 56 L CB -1.496 40.561 42.059 -0.003 0.000 2.043 56 L HN 0.294 nan 8.230 nan 0.000 0.847 57 D N 2.056 122.532 120.400 0.127 0.000 2.508 57 D HA 0.136 4.683 4.640 -0.155 0.000 0.224 57 D C 0.714 176.911 176.300 -0.171 0.000 1.171 57 D CA 0.054 54.063 54.000 0.016 0.000 1.006 57 D CB 0.344 41.168 40.800 0.040 0.000 1.073 57 D HN 0.222 nan 8.370 nan 0.000 0.513 58 E N 1.706 121.713 120.200 -0.322 0.000 2.480 58 E HA 0.171 4.428 4.350 -0.155 0.000 0.258 58 E C 1.131 177.138 176.600 -0.988 0.000 0.984 58 E CA 0.700 56.589 56.400 -0.852 0.000 0.930 58 E CB 0.230 29.712 29.700 -0.364 0.000 0.936 58 E HN 0.694 nan 8.360 nan 0.000 0.466 59 G N 4.228 111.908 108.800 -1.867 0.000 2.195 59 G HA2 -0.299 3.568 3.960 -0.155 0.000 0.246 59 G HA3 -0.299 3.568 3.960 -0.155 0.000 0.246 59 G C 0.304 174.764 174.900 -0.733 0.000 0.984 59 G CA 0.174 44.601 45.100 -1.122 0.000 0.633 59 G HN 0.626 nan 8.290 nan 0.000 0.525 60 N N 1.835 120.176 118.700 -0.599 0.000 2.421 60 N HA 0.294 4.941 4.740 -0.155 0.000 0.260 60 N C 1.689 177.314 175.510 0.193 0.000 1.173 60 N CA 0.880 53.865 53.050 -0.109 0.000 0.960 60 N CB 0.596 39.084 38.487 0.000 0.000 1.273 60 N HN 0.471 nan 8.380 nan 0.000 0.497 61 T N -1.030 113.629 114.554 0.174 0.000 3.148 61 T HA -0.065 4.192 4.350 -0.155 0.000 0.253 61 T C 1.499 176.330 174.700 0.218 0.000 1.134 61 T CA 0.691 62.971 62.100 0.300 0.000 1.051 61 T CB -0.200 68.759 68.868 0.152 0.000 0.959 61 T HN 0.348 nan 8.240 nan 0.000 0.525 62 S N 0.193 115.998 115.700 0.174 0.000 2.524 62 S HA 0.348 4.724 4.470 -0.155 0.000 0.216 62 S C 0.628 175.333 174.600 0.175 0.000 0.987 62 S CA -0.665 57.621 58.200 0.143 0.000 0.909 62 S CB -0.417 62.840 63.200 0.095 0.000 0.781 62 S HN 0.519 nan 8.310 nan 0.000 0.521 63 L N 0.591 121.958 121.223 0.239 0.000 2.578 63 L HA 0.686 4.932 4.340 -0.155 0.000 0.259 63 L C 1.154 178.210 176.870 0.310 0.000 1.082 63 L CA -0.983 54.008 54.840 0.252 0.000 0.843 63 L CB 0.076 42.286 42.059 0.251 0.000 1.535 63 L HN 0.234 nan 8.230 nan 0.000 0.510 64 G N -0.689 108.277 108.800 0.277 0.000 2.507 64 G HA2 0.438 4.305 3.960 -0.155 0.000 0.271 64 G HA3 0.438 4.305 3.960 -0.155 0.000 0.271 64 G C -1.558 173.518 174.900 0.292 0.000 1.189 64 G CA 0.001 45.253 45.100 0.253 0.000 0.859 64 G HN 0.378 nan 8.290 nan 0.000 0.542 65 F N 0.309 120.282 119.950 0.037 0.000 2.608 65 F HA 0.581 5.015 4.527 -0.155 0.000 0.309 65 F C 0.473 176.279 175.800 0.009 0.000 1.103 65 F CA 0.740 58.635 58.000 -0.174 0.000 0.954 65 F CB 1.663 40.374 39.000 -0.482 0.000 1.267 65 F HN 1.376 nan 8.300 nan 0.000 0.444 66 G N 4.060 112.229 108.800 -1.051 0.000 2.681 66 G HA2 -0.268 3.599 3.960 -0.155 0.000 0.220 66 G HA3 -0.268 3.599 3.960 -0.155 0.000 0.220 66 G C 0.399 175.098 174.900 -0.335 0.000 1.353 66 G CA -0.235 44.401 45.100 -0.773 0.000 0.872 66 G HN 0.997 nan 8.290 nan 0.000 0.557 67 L N -0.088 120.998 121.223 -0.229 0.000 2.012 67 L HA -0.075 4.172 4.340 -0.155 0.000 0.210 67 L C 2.902 179.579 176.870 -0.321 0.000 1.073 67 L CA 2.322 57.013 54.840 -0.248 0.000 0.748 67 L CB -0.712 41.230 42.059 -0.196 0.000 0.891 67 L HN 0.989 nan 8.230 nan 0.000 0.431 68 V N -4.726 114.849 119.914 -0.565 0.000 3.542 68 V HA 0.179 4.206 4.120 -0.155 0.000 0.296 68 V C 0.463 176.316 176.094 -0.402 0.000 1.364 68 V CA -0.427 61.562 62.300 -0.518 0.000 1.118 68 V CB 0.053 31.475 31.823 -0.668 0.000 0.972 68 V HN 0.512 nan 8.190 nan 0.000 0.430 69 Q N -0.107 119.508 119.800 -0.308 0.000 2.459 69 Q HA -0.180 4.067 4.340 -0.155 0.000 0.314 69 Q C -0.514 175.481 176.000 -0.007 0.000 1.432 69 Q CA 0.794 56.548 55.803 -0.081 0.000 0.823 69 Q CB -1.585 27.137 28.738 -0.027 0.000 1.124 69 Q HN 0.874 nan 8.270 nan 0.000 0.392 70 W N 1.004 122.348 121.300 0.074 0.000 2.443 70 W HA 0.022 4.588 4.660 -0.156 0.000 0.335 70 W C 0.480 177.079 176.519 0.132 0.000 1.382 70 W CA 0.709 58.125 57.345 0.120 0.000 1.305 70 W CB 0.230 29.783 29.460 0.155 0.000 1.283 70 W HN 0.086 nan 8.180 nan 0.000 0.567 71 T N 5.708 120.427 114.554 0.274 0.000 2.881 71 T HA 0.271 4.528 4.350 -0.155 0.000 0.291 71 T C -1.897 172.906 174.700 0.170 0.000 0.990 71 T CA -1.115 61.107 62.100 0.203 0.000 0.976 71 T CB 2.096 71.044 68.868 0.135 0.000 0.970 71 T HN 0.133 nan 8.240 nan 0.000 0.438 72 P HA 0.382 nan 4.420 nan 0.000 0.274 72 P C 0.766 178.206 177.300 0.233 0.000 1.231 72 P CA -0.545 62.665 63.100 0.183 0.000 0.790 72 P CB 0.827 32.608 31.700 0.136 0.000 0.951 73 A N 2.280 125.256 122.820 0.259 0.000 1.940 73 A HA -0.188 4.039 4.320 -0.155 0.000 0.219 73 A C 2.210 179.888 177.584 0.157 0.000 1.176 73 A CA 2.173 54.369 52.037 0.265 0.000 0.631 73 A CB -1.663 17.463 19.000 0.211 0.000 0.814 73 A HN 0.689 nan 8.150 nan 0.000 0.446 74 S N 0.760 116.524 115.700 0.108 0.000 2.407 74 S HA -0.309 4.068 4.470 -0.155 0.000 0.235 74 S C 1.582 176.189 174.600 0.012 0.000 1.036 74 S CA 1.688 59.902 58.200 0.023 0.000 1.013 74 S CB -1.128 62.088 63.200 0.028 0.000 0.820 74 S HN 0.774 nan 8.310 nan 0.000 0.476 75 N N 0.592 119.338 118.700 0.077 0.000 2.043 75 N HA -0.174 4.473 4.740 -0.155 0.000 0.193 75 N C 1.772 177.296 175.510 0.024 0.000 1.037 75 N CA 1.763 54.858 53.050 0.074 0.000 0.851 75 N CB -0.378 38.194 38.487 0.143 0.000 1.027 75 N HN 0.645 nan 8.380 nan 0.000 0.422 76 Y N 1.649 121.881 120.300 -0.113 0.000 2.184 76 Y HA -0.039 4.418 4.550 -0.155 0.000 0.290 76 Y C 2.120 177.956 175.900 -0.106 0.000 1.129 76 Y CA 1.092 59.006 58.100 -0.310 0.000 1.144 76 Y CB -0.165 37.871 38.460 -0.707 0.000 0.995 76 Y HN -0.027 nan 8.280 nan 0.000 0.513 77 I N 1.036 121.357 120.570 -0.416 0.000 2.226 77 I HA -0.356 3.721 4.170 -0.155 0.000 0.245 77 I C 1.808 177.698 176.117 -0.379 0.000 1.100 77 I CA 2.048 63.034 61.300 -0.523 0.000 1.374 77 I CB -0.534 37.184 38.000 -0.470 0.000 1.057 77 I HN 0.386 nan 8.210 nan 0.000 0.413 78 N N -0.398 118.161 118.700 -0.234 0.000 2.188 78 N HA -0.242 4.405 4.740 -0.155 0.000 0.184 78 N C 1.687 177.095 175.510 -0.170 0.000 1.018 78 N CA 1.090 54.035 53.050 -0.174 0.000 0.858 78 N CB -0.227 38.199 38.487 -0.101 0.000 0.989 78 N HN 0.411 nan 8.380 nan 0.000 0.426 79 W N 2.225 123.305 121.300 -0.367 0.000 2.358 79 W HA -0.100 4.467 4.660 -0.156 0.000 0.303 79 W C 2.385 178.660 176.519 -0.406 0.000 1.208 79 W CA 1.650 58.746 57.345 -0.415 0.000 1.274 79 W CB -0.270 28.881 29.460 -0.515 0.000 1.138 79 W HN -0.003 nan 8.180 nan 0.000 0.515 80 A N 0.949 123.579 122.820 -0.317 0.000 1.877 80 A HA -0.269 3.958 4.320 -0.155 0.000 0.216 80 A C 1.881 179.210 177.584 -0.424 0.000 1.186 80 A CA 2.065 53.834 52.037 -0.447 0.000 0.620 80 A CB -1.135 17.642 19.000 -0.372 0.000 0.822 80 A HN 0.451 nan 8.150 nan 0.000 0.443 81 N N 0.755 119.261 118.700 -0.323 0.000 2.069 81 N HA -0.170 4.477 4.740 -0.155 0.000 0.191 81 N C 2.080 177.424 175.510 -0.276 0.000 1.031 81 N CA 2.041 54.942 53.050 -0.248 0.000 0.852 81 N CB -0.712 37.656 38.487 -0.199 0.000 1.018 81 N HN 0.659 nan 8.380 nan 0.000 0.423 82 S N 0.480 115.981 115.700 -0.331 0.000 2.419 82 S HA -0.097 4.280 4.470 -0.155 0.000 0.233 82 S C 1.539 175.903 174.600 -0.393 0.000 1.016 82 S CA 0.832 58.839 58.200 -0.321 0.000 0.974 82 S CB -0.117 62.896 63.200 -0.312 0.000 0.786 82 S HN 0.243 nan 8.310 nan 0.000 0.492 83 Q N 0.521 119.968 119.800 -0.588 0.000 2.392 83 Q HA 0.229 4.475 4.340 -0.155 0.000 0.203 83 Q C 1.378 177.178 176.000 -0.333 0.000 0.917 83 Q CA 0.614 56.082 55.803 -0.559 0.000 0.939 83 Q CB 0.070 28.226 28.738 -0.970 0.000 1.063 83 Q HN 0.829 nan 8.270 nan 0.000 0.516 84 G N 1.519 110.155 108.800 -0.272 0.000 2.198 84 G HA2 -0.255 3.612 3.960 -0.155 0.000 0.257 84 G HA3 -0.255 3.612 3.960 -0.155 0.000 0.257 84 G C -0.115 174.701 174.900 -0.139 0.000 1.042 84 G CA 0.122 45.122 45.100 -0.166 0.000 0.791 84 G HN 0.238 nan 8.290 nan 0.000 0.502 85 L N 0.862 121.978 121.223 -0.179 0.000 2.325 85 L HA 0.530 4.777 4.340 -0.155 0.000 0.278 85 L C -1.683 175.159 176.870 -0.047 0.000 1.023 85 L CA -2.461 52.318 54.840 -0.101 0.000 0.811 85 L CB 1.847 43.838 42.059 -0.114 0.000 1.249 85 L HN -0.064 nan 8.230 nan 0.000 0.431 86 P HA 0.017 nan 4.420 nan 0.000 0.276 86 P C -0.193 177.151 177.300 0.073 0.000 1.235 86 P CA -0.189 62.935 63.100 0.039 0.000 0.772 86 P CB 0.491 32.199 31.700 0.013 0.000 0.871 87 Y N 2.642 122.926 120.300 -0.027 0.000 2.200 87 Y HA 0.049 4.506 4.550 -0.155 0.000 0.290 87 Y C 1.083 177.145 175.900 0.271 0.000 1.137 87 Y CA 0.671 58.769 58.100 -0.003 0.000 1.163 87 Y CB -0.261 38.074 38.460 -0.208 0.000 0.988 87 Y HN 0.114 nan 8.280 nan 0.000 0.518 88 K N 2.712 122.679 120.400 -0.721 0.000 2.150 88 K HA 0.109 4.336 4.320 -0.155 0.000 0.261 88 K C -1.125 175.400 176.600 -0.124 0.000 1.127 88 K CA -0.071 55.984 56.287 -0.387 0.000 0.989 88 K CB -0.439 31.700 32.500 -0.601 0.000 1.475 88 K HN 0.459 nan 8.250 nan 0.000 0.391 89 N N 4.146 122.845 118.700 -0.002 0.000 2.864 89 N HA -0.022 4.625 4.740 -0.155 0.000 0.247 89 N C 0.157 175.661 175.510 -0.010 0.000 1.071 89 N CA -0.279 52.762 53.050 -0.016 0.000 1.056 89 N CB 1.145 39.640 38.487 0.014 0.000 1.661 89 N HN 0.333 nan 8.380 nan 0.000 0.570 90 M N 3.034 122.578 119.600 -0.093 0.000 2.065 90 M HA -0.075 4.311 4.480 -0.155 0.000 0.259 90 M C 0.829 177.068 176.300 -0.102 0.000 1.069 90 M CA 2.128 57.346 55.300 -0.138 0.000 1.110 90 M CB -0.433 31.992 32.600 -0.290 0.000 1.328 90 M HN 0.565 nan 8.290 nan 0.000 0.405 91 D N -0.497 119.868 120.400 -0.058 0.000 2.144 91 D HA -0.105 4.441 4.640 -0.155 0.000 0.199 91 D C 2.031 178.354 176.300 0.038 0.000 0.984 91 D CA 1.682 55.654 54.000 -0.047 0.000 0.834 91 D CB -0.300 40.573 40.800 0.122 0.000 0.955 91 D HN 0.403 nan 8.370 nan 0.000 0.465 92 S N 0.290 116.062 115.700 0.120 0.000 2.382 92 S HA -0.139 4.238 4.470 -0.155 0.000 0.228 92 S C 1.769 176.560 174.600 0.318 0.000 1.027 92 S CA 0.897 59.253 58.200 0.260 0.000 0.991 92 S CB -0.139 63.224 63.200 0.272 0.000 0.823 92 S HN 0.379 nan 8.310 nan 0.000 0.469 93 E N 0.817 121.100 120.200 0.137 0.000 2.112 93 E HA 0.029 4.285 4.350 -0.155 0.000 0.190 93 E C 1.968 178.613 176.600 0.076 0.000 0.979 93 E CA 0.617 56.999 56.400 -0.030 0.000 0.814 93 E CB -0.185 29.483 29.700 -0.054 0.000 0.762 93 E HN 0.401 nan 8.360 nan 0.000 0.460 94 L N 0.983 122.193 121.223 -0.022 0.000 2.093 94 L HA -0.159 4.088 4.340 -0.155 0.000 0.208 94 L C 2.350 179.262 176.870 0.071 0.000 1.085 94 L CA 1.050 55.833 54.840 -0.094 0.000 0.755 94 L CB -0.271 41.496 42.059 -0.486 0.000 0.904 94 L HN 0.030 nan 8.230 nan 0.000 0.435 95 K N -0.077 120.417 120.400 0.158 0.000 2.097 95 K HA -0.222 4.004 4.320 -0.155 0.000 0.206 95 K C 2.245 179.035 176.600 0.317 0.000 1.049 95 K CA 1.190 57.687 56.287 0.349 0.000 0.933 95 K CB -0.088 32.684 32.500 0.454 0.000 0.717 95 K HN 0.057 nan 8.250 nan 0.000 0.442 96 R N 1.686 122.213 120.500 0.045 0.000 2.081 96 R HA -0.056 4.191 4.340 -0.155 0.000 0.235 96 R C 1.893 178.237 176.300 0.074 0.000 1.131 96 R CA 1.325 57.125 56.100 -0.499 0.000 0.960 96 R CB -0.500 29.381 30.300 -0.697 0.000 0.856 96 R HN 0.138 nan 8.270 nan 0.000 0.436 97 I N 0.040 120.803 120.570 0.323 0.000 2.179 97 I HA -0.265 3.812 4.170 -0.155 0.000 0.242 97 I C 2.175 178.545 176.117 0.421 0.000 1.088 97 I CA 1.386 62.987 61.300 0.501 0.000 1.357 97 I CB -0.291 37.980 38.000 0.452 0.000 1.051 97 I HN 0.156 nan 8.210 nan 0.000 0.409 98 I N -0.264 120.523 120.570 0.362 0.000 2.151 98 I HA -0.347 3.729 4.170 -0.155 0.000 0.243 98 I C 2.481 178.768 176.117 0.282 0.000 1.080 98 I CA 1.987 63.493 61.300 0.342 0.000 1.339 98 I CB -0.448 37.762 38.000 0.351 0.000 1.039 98 I HN 0.411 nan 8.210 nan 0.000 0.409 99 W N 2.064 123.449 121.300 0.142 0.000 2.342 99 W HA -0.227 4.340 4.660 -0.155 0.000 0.297 99 W C 2.384 178.954 176.519 0.086 0.000 1.213 99 W CA 1.767 59.190 57.345 0.130 0.000 1.251 99 W CB -0.072 29.479 29.460 0.152 0.000 1.136 99 W HN 0.093 nan 8.180 nan 0.000 0.526 100 E N -0.315 120.116 120.200 0.386 0.000 2.051 100 E HA -0.255 4.002 4.350 -0.155 0.000 0.192 100 E C 2.088 178.732 176.600 0.073 0.000 0.991 100 E CA 2.025 58.608 56.400 0.306 0.000 0.799 100 E CB -0.627 29.446 29.700 0.623 0.000 0.748 100 E HN 0.166 nan 8.360 nan 0.000 0.449 101 V N 2.159 122.005 119.914 -0.113 0.000 2.287 101 V HA -0.270 3.757 4.120 -0.155 0.000 0.248 101 V C 1.835 177.782 176.094 -0.245 0.000 1.053 101 V CA 1.841 63.884 62.300 -0.427 0.000 1.027 101 V CB -0.533 30.895 31.823 -0.659 0.000 0.646 101 V HN 0.265 nan 8.190 nan 0.000 0.447 102 N N 0.765 119.343 118.700 -0.203 0.000 2.309 102 N HA -0.082 4.565 4.740 -0.155 0.000 0.182 102 N C 1.042 176.371 175.510 -0.302 0.000 1.018 102 N CA 1.152 54.077 53.050 -0.208 0.000 0.876 102 N CB -0.355 38.047 38.487 -0.141 0.000 0.972 102 N HN 0.586 nan 8.380 nan 0.000 0.434 103 N N 0.262 118.667 118.700 -0.491 0.000 2.338 103 N HA 0.132 4.779 4.740 -0.155 0.000 0.251 103 N C -0.986 174.328 175.510 -0.326 0.000 1.199 103 N CA -0.247 52.470 53.050 -0.555 0.000 0.879 103 N CB -0.023 37.769 38.487 -1.159 0.000 1.159 103 N HN 0.070 nan 8.380 nan 0.000 0.514 104 N N -0.190 118.409 118.700 -0.168 0.000 2.714 104 N HA -0.247 4.399 4.740 -0.155 0.000 0.252 104 N C -0.801 174.725 175.510 0.027 0.000 1.014 104 N CA 0.738 53.771 53.050 -0.030 0.000 0.735 104 N CB -0.966 37.504 38.487 -0.028 0.000 0.924 104 N HN 0.410 nan 8.380 nan 0.000 0.540 105 A N -0.153 122.704 122.820 0.061 0.000 2.311 105 A HA 0.683 4.910 4.320 -0.155 0.000 0.334 105 A C 1.135 178.832 177.584 0.188 0.000 1.139 105 A CA -0.044 52.079 52.037 0.143 0.000 0.830 105 A CB 1.010 20.160 19.000 0.250 0.000 1.234 105 A HN 0.265 nan 8.150 nan 0.000 0.483 106 Q N -0.752 119.096 119.800 0.080 0.000 2.234 106 Q HA -0.217 4.030 4.340 -0.155 0.000 0.178 106 Q C 0.457 176.315 176.000 -0.236 0.000 2.907 106 Q CA 2.253 57.969 55.803 -0.145 0.000 0.208 106 Q CB -1.232 27.288 28.738 -0.364 0.000 0.209 106 Q HN 0.881 nan 8.270 nan 0.000 0.389 107 W N 2.890 123.970 121.300 -0.368 0.000 2.223 107 W HA 0.409 4.977 4.660 -0.154 0.000 0.334 107 W C -0.200 176.180 176.519 -0.232 0.000 1.334 107 W CA 0.419 57.517 57.345 -0.411 0.000 1.246 107 W CB 0.093 29.300 29.460 -0.422 0.000 1.184 107 W HN 0.237 nan 8.180 nan 0.000 0.563 108 I N 6.076 126.401 120.570 -0.409 0.000 2.436 108 I HA 0.008 4.085 4.170 -0.155 0.000 0.289 108 I C 0.248 176.159 176.117 -0.343 0.000 1.010 108 I CA -0.835 60.322 61.300 -0.238 0.000 1.098 108 I CB 1.567 39.430 38.000 -0.228 0.000 1.266 108 I HN 0.298 nan 8.210 nan 0.000 0.434 109 N N 7.212 125.887 118.700 -0.042 0.000 2.466 109 N HA 0.181 4.828 4.740 -0.155 0.000 0.263 109 N C 0.173 175.653 175.510 -0.049 0.000 1.178 109 N CA 0.294 53.368 53.050 0.040 0.000 0.983 109 N CB 0.412 38.999 38.487 0.168 0.000 1.331 109 N HN 0.610 nan 8.380 nan 0.000 0.500 110 L N 1.991 123.132 121.223 -0.137 0.000 2.664 110 L HA 0.289 4.536 4.340 -0.155 0.000 0.233 110 L C 0.984 177.819 176.870 -0.060 0.000 1.113 110 L CA 0.048 54.823 54.840 -0.108 0.000 0.896 110 L CB 0.275 42.235 42.059 -0.165 0.000 1.163 110 L HN 0.195 nan 8.230 nan 0.000 0.497 111 R N 0.246 120.732 120.500 -0.023 0.000 2.662 111 R HA 0.141 4.388 4.340 -0.155 0.000 0.396 111 R C -0.489 175.856 176.300 0.076 0.000 1.096 111 R CA -0.149 55.967 56.100 0.027 0.000 1.081 111 R CB -0.162 30.159 30.300 0.035 0.000 1.382 111 R HN 0.020 nan 8.270 nan 0.000 0.580 112 D N 1.200 121.645 120.400 0.075 0.000 2.699 112 D HA -0.216 4.331 4.640 -0.155 0.000 0.239 112 D C -0.780 175.594 176.300 0.123 0.000 1.136 112 D CA 1.010 55.060 54.000 0.083 0.000 0.668 112 D CB -0.615 40.219 40.800 0.056 0.000 1.060 112 D HN 0.380 nan 8.370 nan 0.000 0.429 113 M N 0.683 120.399 119.600 0.194 0.000 2.274 113 M HA 0.271 4.658 4.480 -0.155 0.000 0.272 113 M C -0.474 176.045 176.300 0.366 0.000 1.053 113 M CA -0.372 55.079 55.300 0.250 0.000 0.978 113 M CB 1.459 34.251 32.600 0.321 0.000 1.836 113 M HN 0.096 nan 8.290 nan 0.000 0.484 114 T N 1.218 115.876 114.554 0.173 0.000 2.849 114 T HA 0.312 4.568 4.350 -0.155 0.000 0.284 114 T C 0.670 175.162 174.700 -0.346 0.000 1.004 114 T CA -0.521 61.600 62.100 0.036 0.000 1.021 114 T CB 0.669 69.531 68.868 -0.010 0.000 1.013 114 T HN 0.589 nan 8.240 nan 0.000 0.527 115 F N 1.257 120.568 119.950 -1.065 0.000 2.171 115 F HA 0.110 4.544 4.527 -0.154 0.000 0.300 115 F C 2.217 177.624 175.800 -0.655 0.000 1.090 115 F CA 1.001 58.171 58.000 -1.383 0.000 1.293 115 F CB -0.756 37.608 39.000 -1.060 0.000 1.013 115 F HN 0.648 nan 8.300 nan 0.000 0.486 116 K N -0.138 120.097 120.400 -0.276 0.000 2.148 116 K HA -0.163 4.064 4.320 -0.155 0.000 0.204 116 K C 1.936 178.407 176.600 -0.215 0.000 1.050 116 K CA 1.396 57.515 56.287 -0.279 0.000 0.942 116 K CB -0.149 32.231 32.500 -0.200 0.000 0.724 116 K HN 0.301 nan 8.250 nan 0.000 0.446 117 E N -0.068 120.048 120.200 -0.141 0.000 2.072 117 E HA -0.195 4.062 4.350 -0.155 0.000 0.191 117 E C 1.748 178.297 176.600 -0.084 0.000 0.985 117 E CA 0.935 57.284 56.400 -0.085 0.000 0.801 117 E CB -0.114 29.576 29.700 -0.018 0.000 0.750 117 E HN 0.277 nan 8.360 nan 0.000 0.452 118 Y N 1.835 122.025 120.300 -0.184 0.000 2.081 118 Y HA -0.272 4.186 4.550 -0.154 0.000 0.280 118 Y C 2.115 177.904 175.900 -0.185 0.000 1.163 118 Y CA 2.179 60.208 58.100 -0.119 0.000 1.135 118 Y CB -0.306 38.052 38.460 -0.170 0.000 0.970 118 Y HN 0.122 nan 8.280 nan 0.000 0.498 119 I N -1.824 118.542 120.570 -0.339 0.000 2.916 119 I HA -0.120 3.957 4.170 -0.155 0.000 0.267 119 I C 1.143 177.030 176.117 -0.383 0.000 1.263 119 I CA 1.357 62.265 61.300 -0.653 0.000 1.471 119 I CB -0.246 36.855 38.000 -1.498 0.000 1.089 119 I HN 0.060 nan 8.210 nan 0.000 0.468 120 K N 1.203 121.438 120.400 -0.274 0.000 2.358 120 K HA 0.287 4.513 4.320 -0.155 0.000 0.200 120 K C 0.617 177.142 176.600 -0.125 0.000 1.030 120 K CA 0.053 56.245 56.287 -0.158 0.000 1.097 120 K CB 0.450 32.871 32.500 -0.131 0.000 0.862 120 K HN 0.320 nan 8.250 nan 0.000 0.534 121 S N 0.572 116.166 115.700 -0.177 0.000 2.565 121 S HA 0.127 4.504 4.470 -0.155 0.000 0.274 121 S C 0.638 175.175 174.600 -0.105 0.000 1.309 121 S CA 0.028 58.146 58.200 -0.136 0.000 1.043 121 S CB 1.044 64.144 63.200 -0.166 0.000 0.939 121 S HN 0.148 nan 8.310 nan 0.000 0.504 122 T N 3.926 118.443 114.554 -0.061 0.000 3.266 122 T HA 0.283 4.540 4.350 -0.155 0.000 0.278 122 T C 0.187 174.858 174.700 -0.048 0.000 1.010 122 T CA -0.389 61.688 62.100 -0.039 0.000 0.909 122 T CB -0.417 68.444 68.868 -0.011 0.000 1.122 122 T HN 0.608 nan 8.240 nan 0.000 0.536 123 K N 1.858 122.225 120.400 -0.055 0.000 2.156 123 K HA 0.231 4.458 4.320 -0.155 0.000 0.242 123 K C 0.828 177.381 176.600 -0.079 0.000 1.033 123 K CA -0.163 56.097 56.287 -0.045 0.000 0.878 123 K CB 0.199 32.690 32.500 -0.016 0.000 1.057 123 K HN 0.367 nan 8.250 nan 0.000 0.505 124 T N -1.288 113.222 114.554 -0.074 0.000 2.926 124 T HA 0.056 4.313 4.350 -0.155 0.000 0.307 124 T C -1.936 172.700 174.700 -0.105 0.000 1.059 124 T CA -1.516 60.508 62.100 -0.127 0.000 1.122 124 T CB 0.671 69.485 68.868 -0.089 0.000 0.972 124 T HN 0.247 nan 8.240 nan 0.000 0.545 125 P HA -0.129 nan 4.420 nan 0.000 0.216 125 P C 1.651 178.970 177.300 0.032 0.000 1.150 125 P CA 1.023 64.093 63.100 -0.050 0.000 0.843 125 P CB 0.017 31.680 31.700 -0.061 0.000 0.787 126 R N 0.500 121.006 120.500 0.010 0.000 2.082 126 R HA -0.191 4.056 4.340 -0.155 0.000 0.234 126 R C 2.132 178.469 176.300 0.061 0.000 1.136 126 R CA 1.909 58.033 56.100 0.038 0.000 0.935 126 R CB -0.645 29.666 30.300 0.018 0.000 0.842 126 R HN 0.101 nan 8.270 nan 0.000 0.430 127 E N 0.306 120.533 120.200 0.046 0.000 2.065 127 E HA -0.241 4.016 4.350 -0.155 0.000 0.201 127 E C 2.080 178.759 176.600 0.132 0.000 1.016 127 E CA 1.951 58.392 56.400 0.069 0.000 0.818 127 E CB -0.165 29.561 29.700 0.043 0.000 0.749 127 E HN 0.364 nan 8.360 nan 0.000 0.453 128 L N 0.140 121.451 121.223 0.147 0.000 2.093 128 L HA -0.166 4.080 4.340 -0.155 0.000 0.208 128 L C 2.549 179.670 176.870 0.418 0.000 1.085 128 L CA 0.806 55.827 54.840 0.301 0.000 0.755 128 L CB -0.483 41.671 42.059 0.157 0.000 0.904 128 L HN 0.182 nan 8.230 nan 0.000 0.435 129 A N -0.097 122.878 122.820 0.258 0.000 1.917 129 A HA -0.258 3.969 4.320 -0.155 0.000 0.219 129 A C 2.262 179.970 177.584 0.208 0.000 1.182 129 A CA 1.882 54.046 52.037 0.211 0.000 0.633 129 A CB -0.380 18.698 19.000 0.130 0.000 0.819 129 A HN 0.301 nan 8.150 nan 0.000 0.448 130 M N -0.755 118.942 119.600 0.162 0.000 2.254 130 M HA 0.074 4.461 4.480 -0.155 0.000 0.265 130 M C 2.101 178.465 176.300 0.107 0.000 1.066 130 M CA 0.909 56.275 55.300 0.110 0.000 1.123 130 M CB -1.247 31.397 32.600 0.073 0.000 1.388 130 M HN 0.417 nan 8.290 nan 0.000 0.425 131 I N -0.780 119.895 120.570 0.176 0.000 2.252 131 I HA -0.299 3.778 4.170 -0.155 0.000 0.245 131 I C 2.372 178.505 176.117 0.027 0.000 1.102 131 I CA 1.155 62.547 61.300 0.153 0.000 1.385 131 I CB -0.459 37.735 38.000 0.323 0.000 1.064 131 I HN 0.076 nan 8.210 nan 0.000 0.414 132 F N 1.251 121.203 119.950 0.003 0.000 2.134 132 F HA -0.250 4.183 4.527 -0.156 0.000 0.299 132 F C 2.224 177.892 175.800 -0.220 0.000 1.097 132 F CA 1.451 59.336 58.000 -0.192 0.000 1.264 132 F CB -0.260 38.679 39.000 -0.102 0.000 1.001 132 F HN -0.054 nan 8.300 nan 0.000 0.479 133 L N 0.927 122.243 121.223 0.155 0.000 1.989 133 L HA -0.138 4.109 4.340 -0.155 0.000 0.211 133 L C 2.427 179.221 176.870 -0.127 0.000 1.071 133 L CA 2.344 57.213 54.840 0.048 0.000 0.749 133 L CB -1.477 40.618 42.059 0.060 0.000 0.890 133 L HN 0.148 nan 8.230 nan 0.000 0.431 134 A N -1.799 120.923 122.820 -0.163 0.000 1.930 134 A HA -0.129 4.098 4.320 -0.155 0.000 0.217 134 A C 2.258 179.606 177.584 -0.393 0.000 1.175 134 A CA 2.025 53.930 52.037 -0.220 0.000 0.627 134 A CB -0.612 18.291 19.000 -0.162 0.000 0.815 134 A HN 0.596 nan 8.150 nan 0.000 0.443 135 S N -2.848 112.443 115.700 -0.683 0.000 2.502 135 S HA 0.111 4.488 4.470 -0.155 0.000 0.228 135 S C 1.734 175.624 174.600 -1.182 0.000 1.061 135 S CA 0.657 58.188 58.200 -1.117 0.000 0.935 135 S CB -0.415 61.610 63.200 -1.958 0.000 0.809 135 S HN 0.635 nan 8.310 nan 0.000 0.510 136 Y N 2.067 121.595 120.300 -1.286 0.000 2.266 136 Y HA 0.216 4.672 4.550 -0.155 0.000 0.294 136 Y C 2.251 177.804 175.900 -0.577 0.000 1.127 136 Y CA 1.081 58.564 58.100 -1.028 0.000 1.140 136 Y CB 0.055 37.532 38.460 -1.639 0.000 1.071 136 Y HN -0.008 nan 8.280 nan 0.000 0.525 137 E N 0.651 120.738 120.200 -0.189 0.000 2.060 137 E HA 0.003 4.259 4.350 -0.155 0.000 0.189 137 E C 0.193 176.716 176.600 -0.128 0.000 0.974 137 E CA 0.900 57.267 56.400 -0.054 0.000 0.808 137 E CB -0.069 29.663 29.700 0.052 0.000 0.768 137 E HN 0.332 nan 8.360 nan 0.000 0.453 138 R N 1.097 121.499 120.500 -0.163 0.000 3.209 138 R HA -0.111 4.136 4.340 -0.155 0.000 0.252 138 R C -2.148 174.098 176.300 -0.090 0.000 0.958 138 R CA 0.293 56.303 56.100 -0.151 0.000 0.651 138 R CB -1.981 28.207 30.300 -0.187 0.000 1.142 138 R HN 0.248 nan 8.270 nan 0.000 0.441 139 P HA 0.118 nan 4.420 nan 0.000 0.275 139 P C 0.757 178.037 177.300 -0.033 0.000 1.228 139 P CA 0.301 63.380 63.100 -0.035 0.000 0.786 139 P CB 1.054 32.742 31.700 -0.020 0.000 0.927 140 A N 2.786 125.593 122.820 -0.021 0.000 1.917 140 A HA -0.191 4.036 4.320 -0.155 0.000 0.219 140 A C 1.281 178.856 177.584 -0.016 0.000 1.182 140 A CA 1.512 53.539 52.037 -0.017 0.000 0.633 140 A CB -0.891 18.104 19.000 -0.008 0.000 0.819 140 A HN 0.683 nan 8.150 nan 0.000 0.448 141 N N -0.328 118.364 118.700 -0.012 0.000 2.485 141 N HA 0.323 4.969 4.740 -0.155 0.000 0.243 141 N C -2.494 173.008 175.510 -0.014 0.000 0.987 141 N CA -2.216 50.827 53.050 -0.012 0.000 0.940 141 N CB 1.478 39.961 38.487 -0.008 0.000 1.122 141 N HN 0.001 nan 8.380 nan 0.000 0.509 142 P HA 0.111 nan 4.420 nan 0.000 0.245 142 P C -0.332 176.961 177.300 -0.011 0.000 1.203 142 P CA 0.330 63.419 63.100 -0.019 0.000 0.792 142 P CB 0.249 31.933 31.700 -0.025 0.000 0.997 143 N N 1.079 119.773 118.700 -0.009 0.000 2.719 143 N HA 0.095 4.742 4.740 -0.155 0.000 0.243 143 N C -0.309 175.198 175.510 -0.005 0.000 1.104 143 N CA 0.004 53.050 53.050 -0.006 0.000 0.981 143 N CB -0.319 38.163 38.487 -0.007 0.000 1.290 143 N HN -0.064 nan 8.380 nan 0.000 0.513 144 Q N 2.708 122.508 119.800 -0.000 0.000 2.928 144 Q HA 0.189 4.436 4.340 -0.155 0.000 0.353 144 Q C -1.830 174.174 176.000 0.007 0.000 0.870 144 Q CA -1.419 54.385 55.803 0.001 0.000 0.963 144 Q CB 1.391 30.132 28.738 0.004 0.000 1.419 144 Q HN 0.533 nan 8.270 nan 0.000 0.396 145 P HA -0.221 nan 4.420 nan 0.000 0.225 145 P C 1.015 178.319 177.300 0.007 0.000 1.148 145 P CA 1.172 64.277 63.100 0.008 0.000 0.779 145 P CB 0.305 32.007 31.700 0.003 0.000 0.780 146 E N 1.234 121.432 120.200 -0.003 0.000 2.265 146 E HA -0.182 4.075 4.350 -0.155 0.000 0.196 146 E C 1.824 178.426 176.600 0.003 0.000 0.996 146 E CA 0.787 57.180 56.400 -0.012 0.000 0.832 146 E CB -0.784 28.899 29.700 -0.029 0.000 0.756 146 E HN 0.284 nan 8.360 nan 0.000 0.491 147 R N 0.564 121.075 120.500 0.018 0.000 2.105 147 R HA -0.066 4.181 4.340 -0.155 0.000 0.239 147 R C 2.576 178.912 176.300 0.060 0.000 1.135 147 R CA 1.405 57.529 56.100 0.041 0.000 0.967 147 R CB -0.540 29.787 30.300 0.046 0.000 0.861 147 R HN 0.388 nan 8.270 nan 0.000 0.442 148 G N 1.114 109.944 108.800 0.050 0.000 2.394 148 G HA2 -0.220 3.647 3.960 -0.155 0.000 0.215 148 G HA3 -0.220 3.647 3.960 -0.155 0.000 0.215 148 G C 0.817 175.747 174.900 0.049 0.000 1.165 148 G CA 0.676 45.809 45.100 0.056 0.000 0.784 148 G HN 0.188 nan 8.290 nan 0.000 0.535 149 D N 0.738 121.155 120.400 0.027 0.000 2.092 149 D HA -0.122 4.425 4.640 -0.155 0.000 0.193 149 D C 2.614 178.923 176.300 0.016 0.000 0.994 149 D CA 1.062 55.071 54.000 0.014 0.000 0.828 149 D CB -0.400 40.390 40.800 -0.016 0.000 0.963 149 D HN 0.380 nan 8.370 nan 0.000 0.450 150 Q N 0.404 120.203 119.800 -0.001 0.000 2.096 150 Q HA -0.102 4.145 4.340 -0.155 0.000 0.204 150 Q C 2.240 178.307 176.000 0.112 0.000 0.982 150 Q CA 1.551 57.335 55.803 -0.031 0.000 0.850 150 Q CB -0.159 28.597 28.738 0.030 0.000 0.901 150 Q HN 0.257 nan 8.270 nan 0.000 0.422 151 A N 1.221 124.154 122.820 0.189 0.000 1.877 151 A HA -0.212 4.015 4.320 -0.155 0.000 0.216 151 A C 1.948 179.678 177.584 0.243 0.000 1.186 151 A CA 1.353 53.547 52.037 0.262 0.000 0.620 151 A CB -0.337 18.767 19.000 0.173 0.000 0.822 151 A HN 0.222 nan 8.150 nan 0.000 0.443 152 E N -1.173 119.116 120.200 0.148 0.000 2.077 152 E HA -0.211 4.046 4.350 -0.155 0.000 0.193 152 E C 1.821 178.522 176.600 0.168 0.000 0.989 152 E CA 1.456 57.937 56.400 0.136 0.000 0.800 152 E CB -0.540 29.200 29.700 0.068 0.000 0.746 152 E HN 0.809 nan 8.360 nan 0.000 0.452 153 Y N 0.237 120.511 120.300 -0.044 0.000 2.097 153 Y HA -0.266 4.191 4.550 -0.155 0.000 0.282 153 Y C 2.124 177.961 175.900 -0.106 0.000 1.152 153 Y CA 1.944 59.943 58.100 -0.169 0.000 1.136 153 Y CB -0.669 37.545 38.460 -0.410 0.000 0.975 153 Y HN 0.026 nan 8.280 nan 0.000 0.498 154 W N -1.377 120.096 121.300 0.289 0.000 2.342 154 W HA -0.282 4.285 4.660 -0.156 0.000 0.297 154 W C 2.372 178.942 176.519 0.085 0.000 1.213 154 W CA 1.317 58.763 57.345 0.169 0.000 1.251 154 W CB -0.879 28.685 29.460 0.173 0.000 1.136 154 W HN 0.182 nan 8.180 nan 0.000 0.526 155 Y N 1.398 121.829 120.300 0.219 0.000 2.128 155 Y HA -0.298 4.158 4.550 -0.156 0.000 0.284 155 Y C 2.378 178.302 175.900 0.041 0.000 1.154 155 Y CA 2.084 60.253 58.100 0.116 0.000 1.149 155 Y CB -0.292 38.224 38.460 0.093 0.000 0.976 155 Y HN -0.241 nan 8.280 nan 0.000 0.505 156 K N 0.026 120.462 120.400 0.059 0.000 2.228 156 K HA -0.046 4.181 4.320 -0.155 0.000 0.202 156 K C 1.541 178.049 176.600 -0.153 0.000 1.051 156 K CA 1.187 57.434 56.287 -0.066 0.000 0.960 156 K CB -0.001 32.457 32.500 -0.071 0.000 0.743 156 K HN 0.326 nan 8.250 nan 0.000 0.458 157 N N -0.456 118.127 118.700 -0.196 0.000 2.405 157 N HA 0.061 4.707 4.740 -0.155 0.000 0.175 157 N C -0.015 175.491 175.510 -0.006 0.000 1.051 157 N CA 0.326 53.263 53.050 -0.188 0.000 0.899 157 N CB 0.563 38.779 38.487 -0.452 0.000 1.000 157 N HN 0.083 nan 8.380 nan 0.000 0.451 158 L N 0.308 121.559 121.223 0.048 0.000 2.365 158 L HA 0.364 4.611 4.340 -0.155 0.000 0.267 158 L C 0.330 177.188 176.870 -0.019 0.000 1.033 158 L CA -0.396 54.481 54.840 0.061 0.000 0.802 158 L CB 1.623 43.742 42.059 0.100 0.000 1.267 158 L HN -0.140 nan 8.230 nan 0.000 0.457 167 Q N 1.733 121.644 119.800 0.185 0.000 2.259 167 Q HA 0.546 4.793 4.340 -0.155 0.000 0.246 167 Q C -0.756 175.337 176.000 0.155 0.000 0.920 167 Q CA -0.821 55.105 55.803 0.205 0.000 0.895 167 Q CB 2.463 31.275 28.738 0.122 0.000 1.220 167 Q HN 0.429 nan 8.270 nan 0.000 0.439 168 L N 1.591 122.962 121.223 0.246 0.000 2.349 168 L HA 0.405 4.652 4.340 -0.155 0.000 0.275 168 L C -0.757 176.167 176.870 0.089 0.000 1.115 168 L CA 0.146 55.062 54.840 0.128 0.000 0.820 168 L CB 0.920 43.145 42.059 0.276 0.000 1.135 168 L HN 0.674 nan 8.230 nan 0.000 0.445 169 A N 4.385 127.216 122.820 0.019 0.000 2.444 169 A HA 0.383 4.610 4.320 -0.155 0.000 0.273 169 A C -0.166 177.553 177.584 0.225 0.000 1.136 169 A CA -0.254 51.826 52.037 0.071 0.000 0.799 169 A CB -0.154 18.734 19.000 -0.187 0.000 1.081 169 A HN 0.755 nan 8.150 nan 0.000 0.509 170 Q N 2.457 122.418 119.800 0.268 0.000 2.241 170 Q HA 0.482 4.729 4.340 -0.155 0.000 0.254 170 Q C -0.766 175.415 176.000 0.302 0.000 0.917 170 Q CA -0.586 55.374 55.803 0.263 0.000 0.919 170 Q CB 0.624 29.447 28.738 0.142 0.000 1.237 170 Q HN 0.588 nan 8.270 nan 0.000 0.434 171 F N 6.648 126.708 119.950 0.182 0.000 2.578 171 F HA 0.195 4.626 4.527 -0.160 0.000 0.381 171 F C -1.687 174.017 175.800 -0.160 0.000 1.069 171 F CA -1.637 56.355 58.000 -0.012 0.000 1.231 171 F CB 0.773 39.783 39.000 0.017 0.000 1.086 171 F HN 0.692 nan 8.300 nan 0.000 0.564 172 P HA -0.159 nan 4.420 nan 0.000 0.219 172 P C 0.150 177.145 177.300 -0.509 0.000 1.146 172 P CA 1.406 64.040 63.100 -0.776 0.000 0.808 172 P CB 0.150 31.166 31.700 -1.139 0.000 0.779 173 M N -0.223 119.061 119.600 -0.527 0.000 2.537 173 M HA 0.126 4.513 4.480 -0.155 0.000 0.324 173 M C 0.233 176.659 176.300 0.210 0.000 1.187 173 M CA -0.646 54.640 55.300 -0.025 0.000 0.993 173 M CB 1.621 34.285 32.600 0.107 0.000 1.666 173 M HN -0.241 nan 8.290 nan 0.000 0.461 174 D N 1.796 122.334 120.400 0.229 0.000 2.328 174 D HA 0.164 4.711 4.640 -0.155 0.000 0.226 174 D C -0.055 176.327 176.300 0.136 0.000 1.066 174 D CA 0.553 54.654 54.000 0.168 0.000 0.861 174 D CB 0.054 40.934 40.800 0.133 0.000 0.912 174 D HN 0.363 nan 8.370 nan 0.000 0.521 175 I N 0.164 120.826 120.570 0.153 0.000 2.656 175 I HA 0.323 4.400 4.170 -0.155 0.000 0.292 175 I C -1.134 175.009 176.117 0.042 0.000 1.144 175 I CA -0.967 60.365 61.300 0.054 0.000 1.038 175 I CB 2.713 40.719 38.000 0.010 0.000 1.244 175 I HN -0.250 nan 8.210 nan 0.000 0.420 176 I N 5.648 126.165 120.570 -0.088 0.000 2.382 176 I HA 0.330 4.407 4.170 -0.155 0.000 0.285 176 I C -0.502 175.622 176.117 0.012 0.000 1.007 176 I CA -0.179 61.063 61.300 -0.096 0.000 1.142 176 I CB 1.261 38.932 38.000 -0.548 0.000 1.289 176 I HN 0.489 nan 8.210 nan 0.000 0.453 177 N N 7.661 126.459 118.700 0.163 0.000 2.609 177 N HA 0.443 5.090 4.740 -0.155 0.000 0.268 177 N C -1.035 174.569 175.510 0.157 0.000 1.106 177 N CA -0.498 52.614 53.050 0.103 0.000 0.823 177 N CB 1.067 39.589 38.487 0.057 0.000 1.263 177 N HN 0.463 nan 8.380 nan 0.000 0.533 178 I N 2.528 123.152 120.570 0.091 0.000 2.416 178 I HA 0.029 4.106 4.170 -0.155 0.000 0.288 178 I C 1.568 177.671 176.117 -0.022 0.000 1.051 178 I CA -0.039 61.254 61.300 -0.012 0.000 1.375 178 I CB 1.479 39.476 38.000 -0.005 0.000 1.407 178 I HN 0.611 nan 8.210 nan 0.000 0.516 179 S N 4.378 120.051 115.700 -0.045 0.000 2.492 179 S HA 0.078 4.455 4.470 -0.155 0.000 0.218 179 S C 0.397 174.936 174.600 -0.100 0.000 1.016 179 S CA -0.156 58.005 58.200 -0.066 0.000 0.916 179 S CB 0.268 63.426 63.200 -0.069 0.000 0.791 179 S HN 0.750 nan 8.310 nan 0.000 0.513 180 Q N -0.363 119.378 119.800 -0.098 0.000 2.327 180 Q HA 0.560 4.807 4.340 -0.155 0.000 0.265 180 Q C -0.473 175.550 176.000 0.038 0.000 0.993 180 Q CA -0.582 55.174 55.803 -0.079 0.000 0.885 180 Q CB 1.322 29.922 28.738 -0.232 0.000 1.379 180 Q HN 0.320 nan 8.270 nan 0.000 0.408 181 G N 1.847 110.727 108.800 0.134 0.000 2.606 181 G HA2 0.340 4.207 3.960 -0.155 0.000 0.262 181 G HA3 0.340 4.207 3.960 -0.155 0.000 0.262 181 G C -0.748 174.353 174.900 0.334 0.000 1.394 181 G CA -0.579 44.688 45.100 0.278 0.000 1.044 181 G HN 0.690 nan 8.290 nan 0.000 0.553 182 E N 0.630 121.011 120.200 0.302 0.000 2.413 182 E HA 0.007 4.264 4.350 -0.155 0.000 0.263 182 E C -0.025 176.695 176.600 0.199 0.000 1.015 182 E CA 0.014 56.520 56.400 0.177 0.000 0.916 182 E CB 0.326 30.101 29.700 0.125 0.000 0.947 182 E HN 0.441 nan 8.360 nan 0.000 0.440 183 N N 0.660 119.452 118.700 0.152 0.000 2.708 183 N HA -0.146 4.501 4.740 -0.155 0.000 0.251 183 N C -0.041 175.560 175.510 0.152 0.000 1.123 183 N CA 1.008 54.139 53.050 0.136 0.000 0.739 183 N CB -1.200 37.351 38.487 0.105 0.000 1.113 183 N HN 0.713 nan 8.380 nan 0.000 0.561 184 G N -0.182 108.742 108.800 0.208 0.000 2.305 184 G HA2 0.206 4.073 3.960 -0.155 0.000 0.243 184 G HA3 0.206 4.073 3.960 -0.155 0.000 0.243 184 G C 0.936 175.915 174.900 0.131 0.000 1.288 184 G CA 0.250 45.440 45.100 0.151 0.000 0.901 184 G HN 0.204 nan 8.290 nan 0.000 0.516 185 S N 1.995 117.759 115.700 0.107 0.000 2.461 185 S HA -0.081 4.296 4.470 -0.155 0.000 0.228 185 S C 1.648 176.319 174.600 0.118 0.000 1.005 185 S CA 0.435 58.693 58.200 0.098 0.000 0.942 185 S CB -0.183 63.066 63.200 0.082 0.000 0.776 185 S HN 0.643 nan 8.310 nan 0.000 0.514 186 F N 2.953 122.894 119.950 -0.015 0.000 2.084 186 F HA -0.101 4.334 4.527 -0.153 0.000 0.296 186 F C 1.793 177.597 175.800 0.006 0.000 1.111 186 F CA 1.433 59.419 58.000 -0.024 0.000 1.224 186 F CB 0.178 39.138 39.000 -0.067 0.000 0.991 186 F HN 0.282 nan 8.300 nan 0.000 0.471 187 S N -2.963 112.634 115.700 -0.171 0.000 3.051 187 S HA 0.189 4.566 4.470 -0.155 0.000 0.250 187 S C -0.060 174.678 174.600 0.230 0.000 0.906 187 S CA -0.501 57.599 58.200 -0.166 0.000 1.234 187 S CB -1.111 61.916 63.200 -0.288 0.000 1.175 187 S HN 0.573 nan 8.310 nan 0.000 0.635 188 H N 1.350 120.464 119.070 0.072 0.000 2.567 188 H HA 0.310 4.780 4.556 -0.143 0.000 0.267 188 H C -0.686 174.676 175.328 0.057 0.000 1.148 188 H CA -0.790 55.312 56.048 0.090 0.000 1.031 188 H CB 0.497 30.315 29.762 0.094 0.000 1.691 188 H HN 0.286 nan 8.280 nan 0.000 0.588 189 K N 0.508 120.994 120.400 0.143 0.000 2.412 189 K HA 0.179 4.405 4.320 -0.155 0.000 0.284 189 K C 1.086 177.723 176.600 0.061 0.000 1.046 189 K CA 0.682 57.020 56.287 0.085 0.000 0.999 189 K CB 0.760 33.291 32.500 0.052 0.000 0.941 189 K HN 0.438 nan 8.250 nan 0.000 0.474 190 G N 1.717 110.545 108.800 0.047 0.000 2.176 190 G HA2 -0.300 3.567 3.960 -0.155 0.000 0.253 190 G HA3 -0.300 3.567 3.960 -0.155 0.000 0.253 190 G C 0.253 175.149 174.900 -0.007 0.000 0.979 190 G CA 0.466 45.577 45.100 0.018 0.000 0.641 190 G HN 0.782 nan 8.290 nan 0.000 0.530 191 T N -1.768 112.784 114.554 -0.003 0.000 2.942 191 T HA 0.726 4.983 4.350 -0.155 0.000 0.289 191 T C 0.858 175.496 174.700 -0.104 0.000 1.044 191 T CA -0.738 61.322 62.100 -0.066 0.000 1.023 191 T CB 1.827 70.649 68.868 -0.075 0.000 1.123 191 T HN 0.400 nan 8.240 nan 0.000 0.512 192 L N 0.947 122.062 121.223 -0.180 0.000 2.791 192 L HA 0.307 4.553 4.340 -0.155 0.000 0.239 192 L C 0.338 177.046 176.870 -0.270 0.000 1.203 192 L CA -0.667 54.048 54.840 -0.207 0.000 1.002 192 L CB -0.305 41.575 42.059 -0.298 0.000 1.295 192 L HN 0.673 nan 8.230 nan 0.000 0.504 193 C N 1.241 120.300 119.300 -0.402 0.000 2.676 193 C HA 0.317 4.684 4.460 -0.155 0.000 0.416 193 C C 0.677 175.359 174.990 -0.512 0.000 1.299 193 C CA -0.255 58.377 59.018 -0.644 0.000 2.048 193 C CB -0.119 26.941 27.740 -1.134 0.000 2.713 193 C HN 0.242 nan 8.230 nan 0.000 0.624 194 I N 2.319 122.682 120.570 -0.346 0.000 2.498 194 I HA 0.281 4.358 4.170 -0.155 0.000 0.290 194 I C -0.898 175.046 176.117 -0.287 0.000 1.032 194 I CA -0.282 60.880 61.300 -0.230 0.000 1.073 194 I CB 1.652 39.468 38.000 -0.307 0.000 1.251 194 I HN 0.527 nan 8.210 nan 0.000 0.426 195 D N 6.053 126.401 120.400 -0.086 0.000 2.249 195 D HA 0.465 5.011 4.640 -0.155 0.000 0.246 195 D C -0.917 175.262 176.300 -0.201 0.000 1.114 195 D CA 0.271 54.302 54.000 0.051 0.000 0.854 195 D CB 1.179 42.069 40.800 0.150 0.000 1.132 195 D HN 0.108 nan 8.370 nan 0.000 0.461 196 F N 0.709 120.793 119.950 0.223 0.000 2.532 196 F HA 0.382 4.813 4.527 -0.160 0.000 0.321 196 F C 0.429 176.428 175.800 0.331 0.000 1.089 196 F CA -1.245 56.901 58.000 0.244 0.000 0.926 196 F CB 1.645 40.811 39.000 0.277 0.000 1.168 196 F HN 0.045 nan 8.300 nan 0.000 0.459 197 V N 0.107 120.260 119.914 0.399 0.000 2.732 197 V HA 0.997 5.024 4.120 -0.155 0.000 0.310 197 V C 0.080 176.266 176.094 0.154 0.000 1.053 197 V CA -0.541 61.927 62.300 0.280 0.000 0.957 197 V CB 1.130 33.053 31.823 0.166 0.000 1.018 197 V HN 0.859 nan 8.190 nan 0.000 0.452 198 G N 1.526 110.349 108.800 0.037 0.000 2.557 198 G HA2 0.399 4.266 3.960 -0.155 0.000 0.302 198 G HA3 0.399 4.266 3.960 -0.155 0.000 0.302 198 G C 0.241 174.835 174.900 -0.511 0.000 1.311 198 G CA -0.731 44.097 45.100 -0.453 0.000 1.030 198 G HN 0.855 nan 8.290 nan 0.000 0.509 199 K N -1.150 118.686 120.400 -0.940 0.000 2.209 199 K HA -0.001 4.226 4.320 -0.155 0.000 0.204 199 K C 1.149 177.706 176.600 -0.072 0.000 1.048 199 K CA 1.609 57.709 56.287 -0.312 0.000 0.940 199 K CB -0.119 32.313 32.500 -0.114 0.000 0.729 199 K HN 0.637 nan 8.250 nan 0.000 0.451 200 T N -1.631 112.937 114.554 0.022 0.000 2.696 200 T HA 0.165 4.422 4.350 -0.155 0.000 0.291 200 T C -0.669 174.133 174.700 0.171 0.000 1.095 200 T CA -1.266 60.911 62.100 0.128 0.000 1.026 200 T CB 1.654 70.638 68.868 0.193 0.000 1.390 200 T HN 0.037 nan 8.240 nan 0.000 0.513 201 E N 1.162 121.452 120.200 0.151 0.000 2.409 201 E HA 0.081 4.337 4.350 -0.155 0.000 0.257 201 E C -0.022 176.692 176.600 0.191 0.000 1.150 201 E CA -0.386 56.107 56.400 0.156 0.000 0.942 201 E CB 0.276 30.039 29.700 0.106 0.000 0.979 201 E HN 0.970 nan 8.360 nan 0.000 0.447 202 K N -0.136 120.372 120.400 0.179 0.000 3.156 202 K HA -0.296 3.931 4.320 -0.155 0.000 0.266 202 K C -1.208 175.535 176.600 0.239 0.000 0.966 202 K CA 0.859 57.236 56.287 0.151 0.000 0.719 202 K CB -2.435 30.077 32.500 0.020 0.000 1.333 202 K HN 0.548 nan 8.250 nan 0.000 0.468 203 Y N 1.972 122.357 120.300 0.142 0.000 2.336 203 Y HA 0.308 4.764 4.550 -0.156 0.000 0.335 203 Y C -2.081 173.785 175.900 -0.056 0.000 1.046 203 Y CA -2.099 56.057 58.100 0.093 0.000 1.198 203 Y CB 1.121 39.645 38.460 0.106 0.000 1.182 203 Y HN 0.160 nan 8.280 nan 0.000 0.502 204 P HA 0.103 nan 4.420 nan 0.000 0.274 204 P C -1.792 175.031 177.300 -0.795 0.000 1.231 204 P CA 0.317 62.820 63.100 -0.996 0.000 0.790 204 P CB 0.954 32.091 31.700 -0.939 0.000 0.951 205 Y N -0.970 118.664 120.300 -1.109 0.000 2.588 205 Y HA 0.720 5.179 4.550 -0.152 0.000 0.343 205 Y C -1.189 173.976 175.900 -1.226 0.000 1.065 205 Y CA -1.481 55.979 58.100 -1.067 0.000 1.038 205 Y CB 0.960 38.640 38.460 -1.300 0.000 1.297 205 Y HN 0.224 nan 8.280 nan 0.000 0.467 206 Y N 0.681 120.769 120.300 -0.354 0.000 2.524 206 Y HA 0.712 5.169 4.550 -0.155 0.000 0.344 206 Y C 0.190 175.918 175.900 -0.286 0.000 1.012 206 Y CA -1.400 56.520 58.100 -0.300 0.000 1.068 206 Y CB 2.041 40.361 38.460 -0.234 0.000 1.249 206 Y HN 0.976 nan 8.280 nan 0.000 0.468 207 A N 3.869 126.633 122.820 -0.093 0.000 2.561 207 A HA 0.100 4.327 4.320 -0.155 0.000 0.251 207 A C -1.713 175.839 177.584 -0.055 0.000 1.062 207 A CA -0.776 51.200 52.037 -0.102 0.000 0.761 207 A CB -0.332 18.627 19.000 -0.068 0.000 0.986 207 A HN 0.595 nan 8.150 nan 0.000 0.510 208 P HA 0.034 nan 4.420 nan 0.000 0.229 208 P C 0.225 177.582 177.300 0.095 0.000 1.160 208 P CA 1.162 64.251 63.100 -0.019 0.000 0.777 208 P CB -0.623 31.060 31.700 -0.028 0.000 0.814 209 C N -3.883 115.491 119.300 0.123 0.000 3.176 209 C HA 0.373 4.740 4.460 -0.155 0.000 0.343 209 C C -1.380 173.716 174.990 0.176 0.000 1.332 209 C CA -1.342 57.768 59.018 0.152 0.000 1.200 209 C CB 0.378 28.226 27.740 0.178 0.000 1.440 209 C HN -0.114 nan 8.230 nan 0.000 0.458 210 D N 1.674 122.160 120.400 0.144 0.000 2.487 210 D HA 0.429 4.976 4.640 -0.155 0.000 0.243 210 D C 0.595 177.020 176.300 0.208 0.000 1.154 210 D CA 0.786 54.870 54.000 0.140 0.000 0.876 210 D CB 0.413 41.276 40.800 0.106 0.000 1.161 210 D HN 1.147 nan 8.370 nan 0.000 0.478 211 C N 0.077 119.509 119.300 0.221 0.000 3.318 211 C HA 0.857 5.224 4.460 -0.155 0.000 0.322 211 C C -0.297 174.876 174.990 0.306 0.000 1.398 211 C CA -0.896 58.298 59.018 0.293 0.000 1.339 211 C CB 1.729 29.727 27.740 0.430 0.000 1.668 211 C HN 0.557 nan 8.230 nan 0.000 0.462 212 T N -0.196 114.535 114.554 0.294 0.000 2.886 212 T HA 0.509 4.766 4.350 -0.155 0.000 0.292 212 T C -0.474 174.242 174.700 0.027 0.000 1.012 212 T CA -0.181 62.029 62.100 0.183 0.000 0.982 212 T CB 1.085 69.993 68.868 0.066 0.000 1.018 212 T HN 1.378 nan 8.240 nan 0.000 0.451 213 C N 5.728 124.799 119.300 -0.380 0.000 2.627 213 C HA 0.508 4.875 4.460 -0.155 0.000 0.404 213 C C 1.755 176.470 174.990 -0.458 0.000 1.340 213 C CA 0.108 58.572 59.018 -0.925 0.000 1.758 213 C CB -1.489 25.514 27.740 -1.228 0.000 2.501 213 C HN 0.796 nan 8.230 nan 0.000 0.588 214 V N 4.088 123.772 119.914 -0.382 0.000 3.556 214 V HA 0.490 4.517 4.120 -0.155 0.000 0.287 214 V C 0.068 176.118 176.094 -0.073 0.000 1.422 214 V CA -0.165 62.034 62.300 -0.169 0.000 1.038 214 V CB -0.154 31.628 31.823 -0.068 0.000 0.850 214 V HN 0.878 nan 8.190 nan 0.000 0.437 215 W N 0.774 121.807 121.300 -0.444 0.000 3.464 215 W HA 0.573 5.154 4.660 -0.132 0.000 0.292 215 W C -1.743 174.574 176.519 -0.337 0.000 1.262 215 W CA -0.579 56.525 57.345 -0.401 0.000 1.202 215 W CB 2.055 31.098 29.460 -0.696 0.000 1.334 215 W HN 0.045 nan 8.180 nan 0.000 0.561 216 R N 2.118 122.452 120.500 -0.276 0.000 2.532 216 R HA 0.577 4.824 4.340 -0.155 0.000 0.297 216 R C -0.402 175.696 176.300 -0.336 0.000 0.984 216 R CA -0.410 55.525 56.100 -0.276 0.000 0.884 216 R CB 1.549 31.684 30.300 -0.275 0.000 1.182 216 R HN 0.582 nan 8.270 nan 0.000 0.442 217 G N 3.278 111.651 108.800 -0.711 0.000 2.716 217 G HA2 0.115 3.982 3.960 -0.155 0.000 0.333 217 G HA3 0.115 3.982 3.960 -0.155 0.000 0.333 217 G C 0.297 174.957 174.900 -0.399 0.000 1.168 217 G CA -0.614 44.052 45.100 -0.723 0.000 1.064 217 G HN 0.799 nan 8.290 nan 0.000 0.479 218 D N 2.925 123.204 120.400 -0.202 0.000 2.097 218 D HA -0.152 4.395 4.640 -0.155 0.000 0.197 218 D C 2.354 178.613 176.300 -0.069 0.000 0.984 218 D CA 1.174 55.103 54.000 -0.118 0.000 0.826 218 D CB -0.443 40.304 40.800 -0.088 0.000 0.973 218 D HN 0.373 nan 8.370 nan 0.000 0.460 219 A N 0.411 123.200 122.820 -0.052 0.000 1.940 219 A HA -0.106 4.121 4.320 -0.155 0.000 0.219 219 A C 2.186 179.770 177.584 -0.000 0.000 1.176 219 A CA 1.938 53.965 52.037 -0.017 0.000 0.631 219 A CB -0.396 18.599 19.000 -0.008 0.000 0.814 219 A HN 0.265 nan 8.150 nan 0.000 0.446 220 S N -1.793 113.908 115.700 0.001 0.000 2.554 220 S HA 0.495 4.871 4.470 -0.155 0.000 0.226 220 S C 0.660 175.316 174.600 0.093 0.000 0.980 220 S CA 0.499 58.726 58.200 0.046 0.000 0.939 220 S CB 0.355 63.571 63.200 0.026 0.000 0.832 220 S HN 1.713 nan 8.310 nan 0.000 0.486 221 A N 1.221 124.062 122.820 0.034 0.000 2.734 221 A HA -0.174 4.053 4.320 -0.155 0.000 0.296 221 A C -0.055 177.621 177.584 0.153 0.000 1.474 221 A CA 1.048 53.123 52.037 0.063 0.000 0.735 221 A CB -2.464 16.608 19.000 0.121 0.000 1.062 221 A HN 0.929 nan 8.150 nan 0.000 0.463 222 Y N -3.209 117.163 120.300 0.119 0.000 2.609 222 Y HA 0.878 5.343 4.550 -0.142 0.000 0.342 222 Y C -0.782 175.255 175.900 0.229 0.000 1.058 222 Y CA -2.301 55.930 58.100 0.219 0.000 1.055 222 Y CB 1.043 39.686 38.460 0.305 0.000 1.292 222 Y HN 0.240 nan 8.280 nan 0.000 0.476 223 L N 2.640 124.157 121.223 0.491 0.000 2.385 223 L HA 0.871 5.118 4.340 -0.155 0.000 0.273 223 L C -0.384 176.712 176.870 0.376 0.000 0.990 223 L CA -0.782 54.233 54.840 0.293 0.000 0.821 223 L CB 2.113 44.336 42.059 0.273 0.000 1.279 223 L HN 0.983 nan 8.230 nan 0.000 0.412 224 A N 2.123 124.992 122.820 0.082 0.000 2.312 224 A HA 0.864 5.090 4.320 -0.155 0.000 0.328 224 A C -1.716 175.608 177.584 -0.432 0.000 1.158 224 A CA -0.307 51.701 52.037 -0.050 0.000 0.821 224 A CB 0.628 19.519 19.000 -0.182 0.000 1.170 224 A HN 0.657 nan 8.150 nan 0.000 0.490 225 W N -0.494 120.537 121.300 -0.448 0.000 3.033 225 W HA 0.608 5.170 4.660 -0.163 0.000 0.336 225 W C -0.189 175.863 176.519 -0.778 0.000 1.173 225 W CA -0.033 56.910 57.345 -0.671 0.000 1.185 225 W CB 2.275 31.092 29.460 -1.070 0.000 1.425 225 W HN 0.873 nan 8.180 nan 0.000 0.536 226 T N -1.732 112.675 114.554 -0.244 0.000 2.909 226 T HA 0.596 4.853 4.350 -0.155 0.000 0.299 226 T C -0.138 174.604 174.700 0.070 0.000 1.073 226 T CA -0.930 61.098 62.100 -0.121 0.000 0.999 226 T CB 1.260 70.138 68.868 0.016 0.000 1.098 226 T HN 0.532 nan 8.240 nan 0.000 0.477 227 S N 1.296 117.157 115.700 0.269 0.000 2.562 227 S HA 0.152 4.529 4.470 -0.155 0.000 0.281 227 S C 0.275 175.067 174.600 0.320 0.000 1.333 227 S CA -0.250 58.158 58.200 0.348 0.000 1.052 227 S CB 0.399 63.801 63.200 0.336 0.000 0.884 227 S HN 0.687 nan 8.310 nan 0.000 0.506 228 D N 1.864 122.408 120.400 0.239 0.000 2.224 228 D HA 0.155 4.702 4.640 -0.155 0.000 0.205 228 D C 0.258 176.713 176.300 0.260 0.000 0.965 228 D CA 1.246 55.379 54.000 0.221 0.000 0.852 228 D CB 0.114 41.003 40.800 0.148 0.000 0.947 228 D HN 0.637 nan 8.370 nan 0.000 0.494 229 K N -0.490 119.955 120.400 0.075 0.000 2.469 229 K HA 0.354 4.581 4.320 -0.155 0.000 0.268 229 K C -0.578 175.551 176.600 -0.786 0.000 1.027 229 K CA -0.814 55.331 56.287 -0.236 0.000 0.893 229 K CB 1.806 34.244 32.500 -0.103 0.000 1.460 229 K HN -0.231 nan 8.250 nan 0.000 0.449 230 E N 0.563 120.117 120.200 -1.077 0.000 2.467 230 E HA 0.095 4.352 4.350 -0.155 0.000 0.264 230 E C -0.964 175.432 176.600 -0.339 0.000 1.020 230 E CA 0.164 56.131 56.400 -0.722 0.000 0.945 230 E CB 0.768 30.209 29.700 -0.432 0.000 0.942 230 E HN 0.104 nan 8.360 nan 0.000 0.449 231 V N 3.255 123.014 119.914 -0.257 0.000 2.876 231 V HA 0.297 4.324 4.120 -0.155 0.000 0.312 231 V C -0.918 175.026 176.094 -0.250 0.000 1.085 231 V CA -0.988 61.204 62.300 -0.180 0.000 0.945 231 V CB 2.041 33.805 31.823 -0.098 0.000 1.017 231 V HN 0.636 nan 8.190 nan 0.000 0.428 232 M N 5.312 124.714 119.600 -0.331 0.000 2.146 232 M HA 0.425 4.812 4.480 -0.155 0.000 0.352 232 M C -0.476 175.622 176.300 -0.338 0.000 1.343 232 M CA 0.303 55.301 55.300 -0.504 0.000 1.115 232 M CB 0.059 32.015 32.600 -1.073 0.000 1.657 232 M HN 0.685 nan 8.290 nan 0.000 0.471 233 C N 3.893 123.019 119.300 -0.289 0.000 2.443 233 C HA 0.630 4.997 4.460 -0.155 0.000 0.369 233 C C 1.940 176.840 174.990 -0.150 0.000 1.241 233 C CA -0.044 58.840 59.018 -0.225 0.000 2.413 233 C CB 0.591 28.199 27.740 -0.220 0.000 2.451 233 C HN 1.026 nan 8.230 nan 0.000 0.595 234 A N 1.585 124.356 122.820 -0.083 0.000 1.986 234 A HA -0.186 4.041 4.320 -0.155 0.000 0.220 234 A C 1.708 179.285 177.584 -0.012 0.000 1.171 234 A CA 2.328 54.366 52.037 0.003 0.000 0.640 234 A CB -0.456 18.596 19.000 0.085 0.000 0.811 234 A HN 0.973 nan 8.150 nan 0.000 0.451 235 D N -2.223 118.146 120.400 -0.052 0.000 2.328 235 D HA 0.267 4.814 4.640 -0.155 0.000 0.226 235 D C 1.138 177.402 176.300 -0.059 0.000 1.066 235 D CA 0.885 54.859 54.000 -0.044 0.000 0.861 235 D CB -0.641 40.126 40.800 -0.056 0.000 0.912 235 D HN 0.814 nan 8.370 nan 0.000 0.521 236 G N 0.238 108.984 108.800 -0.090 0.000 2.176 236 G HA2 -0.278 3.589 3.960 -0.155 0.000 0.253 236 G HA3 -0.278 3.589 3.960 -0.155 0.000 0.253 236 G C 0.345 175.159 174.900 -0.144 0.000 0.979 236 G CA 0.428 45.460 45.100 -0.113 0.000 0.641 236 G HN 0.825 nan 8.290 nan 0.000 0.530 237 S N -0.929 114.685 115.700 -0.143 0.000 2.610 237 S HA 0.734 5.111 4.470 -0.155 0.000 0.273 237 S C -0.094 174.393 174.600 -0.188 0.000 1.274 237 S CA -0.304 57.812 58.200 -0.141 0.000 1.023 237 S CB 2.666 65.796 63.200 -0.116 0.000 0.962 237 S HN 1.016 nan 8.310 nan 0.000 0.523 238 V N 3.729 123.543 119.914 -0.167 0.000 2.407 238 V HA 0.709 4.736 4.120 -0.155 0.000 0.291 238 V C 0.081 176.096 176.094 -0.132 0.000 1.018 238 V CA -0.663 61.524 62.300 -0.187 0.000 0.842 238 V CB 0.610 32.318 31.823 -0.192 0.000 0.996 238 V HN 1.107 nan 8.190 nan 0.000 0.426 239 R N 3.009 123.426 120.500 -0.137 0.000 2.716 239 R HA 0.539 4.786 4.340 -0.155 0.000 0.271 239 R C -1.699 174.553 176.300 -0.081 0.000 1.028 239 R CA -0.996 55.065 56.100 -0.066 0.000 0.883 239 R CB 1.135 31.416 30.300 -0.032 0.000 1.250 239 R HN 0.348 nan 8.270 nan 0.000 0.465 240 Y N 1.307 121.602 120.300 -0.010 0.000 2.397 240 Y HA 0.324 4.778 4.550 -0.160 0.000 0.335 240 Y C 0.819 176.742 175.900 0.039 0.000 1.213 240 Y CA 0.195 58.312 58.100 0.028 0.000 1.391 240 Y CB 0.822 39.298 38.460 0.028 0.000 1.293 240 Y HN 0.466 nan 8.280 nan 0.000 0.557 241 I N -1.106 119.628 120.570 0.272 0.000 2.785 241 I HA 0.768 4.845 4.170 -0.155 0.000 0.302 241 I C -0.919 175.409 176.117 0.351 0.000 1.069 241 I CA -0.748 60.712 61.300 0.266 0.000 1.045 241 I CB 2.586 40.728 38.000 0.236 0.000 1.236 241 I HN 0.341 nan 8.210 nan 0.000 0.429 242 T N 3.266 117.995 114.554 0.292 0.000 2.886 242 T HA 0.642 4.899 4.350 -0.155 0.000 0.292 242 T C -1.385 173.512 174.700 0.329 0.000 1.012 242 T CA -0.404 61.816 62.100 0.200 0.000 0.982 242 T CB 1.278 70.200 68.868 0.090 0.000 1.018 242 T HN 0.828 nan 8.240 nan 0.000 0.451 243 W N 1.496 122.942 121.300 0.244 0.000 3.038 243 W HA 0.863 5.422 4.660 -0.169 0.000 0.347 243 W C -2.057 174.656 176.519 0.322 0.000 1.219 243 W CA -1.205 56.261 57.345 0.202 0.000 1.142 243 W CB 0.711 30.320 29.460 0.249 0.000 1.484 243 W HN 0.562 nan 8.180 nan 0.000 0.586 244 V N 2.457 122.696 119.914 0.541 0.000 2.789 244 V HA 0.534 4.561 4.120 -0.155 0.000 0.311 244 V C -1.457 175.137 176.094 0.833 0.000 1.073 244 V CA -0.888 61.748 62.300 0.560 0.000 0.921 244 V CB 1.894 33.871 31.823 0.256 0.000 1.009 244 V HN 0.653 nan 8.190 nan 0.000 0.426 245 N N 4.277 123.519 118.700 0.903 0.000 2.342 245 N HA 0.612 5.259 4.740 -0.155 0.000 0.293 245 N C -0.841 175.104 175.510 0.724 0.000 1.026 245 N CA -0.205 53.401 53.050 0.927 0.000 0.857 245 N CB 2.130 41.177 38.487 0.934 0.000 1.256 245 N HN 0.750 nan 8.380 nan 0.000 0.484 246 V N 0.372 120.656 119.914 0.616 0.000 2.680 246 V HA 0.597 4.624 4.120 -0.155 0.000 0.309 246 V C 0.095 176.291 176.094 0.169 0.000 1.052 246 V CA -0.301 62.146 62.300 0.245 0.000 0.908 246 V CB 1.676 33.412 31.823 -0.145 0.000 1.001 246 V HN 0.911 nan 8.190 nan 0.000 0.431 247 H N -0.260 118.985 119.070 0.292 0.000 3.615 247 H HA -0.116 4.348 4.556 -0.154 0.000 0.166 247 H C 0.581 176.013 175.328 0.172 0.000 0.882 247 H CA 0.962 57.112 56.048 0.170 0.000 1.228 247 H CB -1.215 28.556 29.762 0.015 0.000 0.936 247 H HN 1.074 nan 8.280 nan 0.000 0.421 248 E N 1.544 121.926 120.200 0.303 0.000 2.392 248 E HA 0.348 4.605 4.350 -0.155 0.000 0.264 248 E C -0.172 176.504 176.600 0.127 0.000 1.024 248 E CA 0.268 56.791 56.400 0.205 0.000 0.903 248 E CB 0.829 30.638 29.700 0.181 0.000 0.963 248 E HN 0.199 nan 8.360 nan 0.000 0.432 249 S N 4.551 120.291 115.700 0.067 0.000 2.668 249 S HA 0.406 4.783 4.470 -0.155 0.000 0.277 249 S C -2.546 172.035 174.600 -0.030 0.000 1.170 249 S CA -1.279 56.937 58.200 0.027 0.000 0.994 249 S CB 1.080 64.309 63.200 0.049 0.000 1.051 249 S HN 0.548 nan 8.310 nan 0.000 0.484 250 P HA 0.376 nan 4.420 nan 0.000 0.276 250 P C -0.662 176.600 177.300 -0.063 0.000 1.252 250 P CA -0.674 62.395 63.100 -0.052 0.000 0.802 250 P CB 0.454 32.112 31.700 -0.071 0.000 1.035 251 L N 2.567 123.763 121.223 -0.046 0.000 2.455 251 L HA 0.116 4.363 4.340 -0.155 0.000 0.272 251 L C -0.828 175.961 176.870 -0.134 0.000 1.174 251 L CA -1.139 53.674 54.840 -0.045 0.000 0.869 251 L CB 0.219 42.267 42.059 -0.018 0.000 1.130 251 L HN 0.396 nan 8.230 nan 0.000 0.474 252 P HA 0.127 nan 4.420 nan 0.000 0.245 252 P C -0.216 176.674 177.300 -0.682 0.000 1.199 252 P CA 0.664 63.417 63.100 -0.578 0.000 0.807 252 P CB 0.437 31.580 31.700 -0.928 0.000 1.002 253 F N -0.754 119.231 119.950 0.060 0.000 2.650 253 F HA 0.457 4.890 4.527 -0.157 0.000 0.320 253 F C 0.179 175.940 175.800 -0.065 0.000 1.091 253 F CA -1.189 56.831 58.000 0.033 0.000 0.962 253 F CB 1.509 40.592 39.000 0.137 0.000 1.363 253 F HN -0.369 nan 8.300 nan 0.000 0.482 254 D N 0.354 120.825 120.400 0.118 0.000 2.374 254 D HA 0.405 4.952 4.640 -0.155 0.000 0.239 254 D C -0.740 175.473 176.300 -0.144 0.000 0.991 254 D CA -0.347 53.625 54.000 -0.047 0.000 0.960 254 D CB 2.772 43.548 40.800 -0.041 0.000 1.284 254 D HN 0.071 nan 8.370 nan 0.000 0.512 255 V N 0.878 120.665 119.914 -0.212 0.000 2.720 255 V HA 0.301 4.328 4.120 -0.155 0.000 0.307 255 V C 1.603 177.590 176.094 -0.178 0.000 1.071 255 V CA 1.708 63.858 62.300 -0.250 0.000 1.199 255 V CB 0.557 32.214 31.823 -0.277 0.000 0.900 255 V HN 1.012 nan 8.190 nan 0.000 0.494 256 G N 3.660 112.357 108.800 -0.173 0.000 2.279 256 G HA2 -0.243 3.624 3.960 -0.155 0.000 0.223 256 G HA3 -0.243 3.624 3.960 -0.155 0.000 0.223 256 G C 0.347 175.194 174.900 -0.087 0.000 1.015 256 G CA 0.178 45.213 45.100 -0.108 0.000 0.621 256 G HN 0.889 nan 8.290 nan 0.000 0.506 257 K N 2.051 122.384 120.400 -0.111 0.000 2.491 257 K HA 0.385 4.612 4.320 -0.155 0.000 0.279 257 K C 0.197 176.787 176.600 -0.016 0.000 1.026 257 K CA 0.612 56.852 56.287 -0.078 0.000 1.070 257 K CB 0.144 32.583 32.500 -0.102 0.000 0.887 257 K HN 0.395 nan 8.250 nan 0.000 0.481 258 K N 4.417 124.820 120.400 0.005 0.000 2.159 258 K HA 0.424 4.651 4.320 -0.155 0.000 0.266 258 K C -0.701 175.910 176.600 0.017 0.000 0.975 258 K CA -0.597 55.725 56.287 0.058 0.000 0.865 258 K CB 1.113 33.637 32.500 0.041 0.000 1.087 258 K HN 0.435 nan 8.250 nan 0.000 0.446 259 L N 2.631 123.887 121.223 0.055 0.000 2.342 259 L HA 0.480 4.727 4.340 -0.155 0.000 0.271 259 L C -0.366 176.516 176.870 0.019 0.000 1.008 259 L CA -1.097 53.723 54.840 -0.033 0.000 0.818 259 L CB 1.844 43.812 42.059 -0.153 0.000 1.296 259 L HN 0.426 nan 8.230 nan 0.000 0.427 260 K N 1.274 121.679 120.400 0.008 0.000 2.098 260 K HA 0.267 4.494 4.320 -0.155 0.000 0.261 260 K C -0.393 176.224 176.600 0.027 0.000 0.987 260 K CA -0.777 55.527 56.287 0.028 0.000 0.916 260 K CB 1.179 33.692 32.500 0.021 0.000 1.039 260 K HN 0.327 nan 8.250 nan 0.000 0.455 261 K N 0.896 121.323 120.400 0.045 0.000 2.511 261 K HA -0.164 4.063 4.320 -0.155 0.000 0.277 261 K C 0.640 177.252 176.600 0.020 0.000 1.025 261 K CA 1.442 57.755 56.287 0.043 0.000 1.112 261 K CB -0.276 32.257 32.500 0.055 0.000 0.859 261 K HN 0.815 nan 8.250 nan 0.000 0.485 262 G N 3.094 111.904 108.800 0.018 0.000 2.176 262 G HA2 -0.219 3.648 3.960 -0.155 0.000 0.253 262 G HA3 -0.219 3.648 3.960 -0.155 0.000 0.253 262 G C -0.357 174.577 174.900 0.057 0.000 0.979 262 G CA 0.237 45.339 45.100 0.003 0.000 0.641 262 G HN 0.728 nan 8.290 nan 0.000 0.530 263 D N 0.080 120.515 120.400 0.059 0.000 2.362 263 D HA 0.419 4.965 4.640 -0.155 0.000 0.242 263 D C 0.871 177.251 176.300 0.133 0.000 1.132 263 D CA -0.537 53.515 54.000 0.086 0.000 0.907 263 D CB 1.028 41.834 40.800 0.009 0.000 1.195 263 D HN 0.281 nan 8.370 nan 0.000 0.429 264 L N 1.756 123.058 121.223 0.131 0.000 2.540 264 L HA 0.025 4.272 4.340 -0.155 0.000 0.276 264 L C 0.814 177.602 176.870 -0.136 0.000 1.212 264 L CA 0.701 55.430 54.840 -0.185 0.000 0.893 264 L CB 0.341 42.333 42.059 -0.112 0.000 1.138 264 L HN 0.520 nan 8.230 nan 0.000 0.491 265 M N 3.068 122.433 119.600 -0.392 0.000 2.470 265 M HA 0.445 4.832 4.480 -0.155 0.000 0.262 265 M C 0.431 176.609 176.300 -0.204 0.000 1.211 265 M CA 0.626 55.793 55.300 -0.221 0.000 1.125 265 M CB 0.654 33.016 32.600 -0.397 0.000 1.480 265 M HN 0.718 nan 8.290 nan 0.000 0.541 266 G N -0.745 107.517 108.800 -0.896 0.000 2.340 266 G HA2 0.449 4.316 3.960 -0.155 0.000 0.299 266 G HA3 0.449 4.316 3.960 -0.155 0.000 0.299 266 G C -2.096 171.843 174.900 -1.601 0.000 1.291 266 G CA -0.772 43.747 45.100 -0.967 0.000 0.841 266 G HN 0.436 nan 8.290 nan 0.000 0.500 267 H N -0.969 117.580 119.070 -0.869 0.000 2.980 267 H HA 0.674 5.137 4.556 -0.155 0.000 0.367 267 H C 0.584 175.919 175.328 0.012 0.000 1.206 267 H CA 0.060 55.815 56.048 -0.488 0.000 1.126 267 H CB 1.522 31.125 29.762 -0.265 0.000 1.838 267 H HN 0.795 nan 8.280 nan 0.000 0.552 268 T N -0.563 114.196 114.554 0.342 0.000 2.791 268 T HA 0.492 4.749 4.350 -0.155 0.000 0.323 268 T C 0.767 175.634 174.700 0.278 0.000 1.082 268 T CA 0.352 62.692 62.100 0.400 0.000 1.084 268 T CB 0.521 69.634 68.868 0.408 0.000 0.992 268 T HN 0.924 nan 8.240 nan 0.000 0.547 269 G N 0.225 109.174 108.800 0.249 0.000 2.428 269 G HA2 0.436 4.303 3.960 -0.155 0.000 0.304 269 G HA3 0.436 4.303 3.960 -0.155 0.000 0.304 269 G C -0.437 174.553 174.900 0.149 0.000 1.303 269 G CA -0.279 44.928 45.100 0.178 0.000 0.825 269 G HN 1.298 nan 8.290 nan 0.000 0.484 270 I N -0.624 120.021 120.570 0.125 0.000 3.426 270 I HA 0.429 4.506 4.170 -0.155 0.000 0.329 270 I C 0.735 176.927 176.117 0.126 0.000 1.553 270 I CA 0.312 61.670 61.300 0.097 0.000 1.019 270 I CB -0.006 38.044 38.000 0.082 0.000 1.376 270 I HN 0.727 nan 8.210 nan 0.000 0.525 277 D N 2.252 122.763 120.400 0.185 0.000 2.434 277 D HA 0.244 4.791 4.640 -0.155 0.000 0.252 277 D C 0.186 176.695 176.300 0.347 0.000 1.185 277 D CA 0.738 54.873 54.000 0.225 0.000 0.886 277 D CB 0.473 41.375 40.800 0.169 0.000 1.148 277 D HN 0.674 nan 8.370 nan 0.000 0.483 278 H N 1.218 120.431 119.070 0.239 0.000 2.887 278 H HA 0.309 4.771 4.556 -0.158 0.000 0.290 278 H C -2.050 173.599 175.328 0.535 0.000 1.429 278 H CA -1.052 55.199 56.048 0.339 0.000 1.137 278 H CB 0.104 30.024 29.762 0.264 0.000 1.824 278 H HN 0.438 nan 8.280 nan 0.000 0.520 279 W N 2.806 124.300 121.300 0.323 0.000 2.619 279 W HA 0.463 5.032 4.660 -0.151 0.000 0.327 279 W C -1.395 175.426 176.519 0.504 0.000 1.027 279 W CA -0.937 56.591 57.345 0.304 0.000 1.233 279 W CB 0.527 30.096 29.460 0.183 0.000 1.370 279 W HN 0.844 nan 8.180 nan 0.000 0.453 280 H N 6.142 125.431 119.070 0.365 0.000 2.467 280 H HA 0.537 4.996 4.556 -0.161 0.000 0.326 280 H C -1.679 173.711 175.328 0.104 0.000 1.094 280 H CA -0.698 55.524 56.048 0.290 0.000 1.253 280 H CB 1.092 31.172 29.762 0.530 0.000 1.439 280 H HN 0.474 nan 8.280 nan 0.000 0.479 281 F N 4.899 124.613 119.950 -0.394 0.000 2.551 281 F HA 0.387 4.834 4.527 -0.132 0.000 0.316 281 F C -1.313 174.373 175.800 -0.191 0.000 1.089 281 F CA -0.837 56.986 58.000 -0.296 0.000 0.915 281 F CB 1.526 40.113 39.000 -0.689 0.000 1.186 281 F HN 0.692 nan 8.300 nan 0.000 0.456 282 N N 4.704 123.209 118.700 -0.324 0.000 2.493 282 N HA 0.412 5.059 4.740 -0.155 0.000 0.279 282 N C -2.441 172.882 175.510 -0.313 0.000 1.082 282 N CA -0.463 52.391 53.050 -0.328 0.000 0.963 282 N CB 2.434 40.812 38.487 -0.183 0.000 1.627 282 N HN 0.487 nan 8.380 nan 0.000 0.499 283 V N 5.352 125.085 119.914 -0.301 0.000 2.680 283 V HA 0.685 4.712 4.120 -0.155 0.000 0.309 283 V C -0.335 175.692 176.094 -0.112 0.000 1.052 283 V CA -0.537 61.701 62.300 -0.104 0.000 0.908 283 V CB 1.608 33.413 31.823 -0.030 0.000 1.001 283 V HN 0.570 nan 8.190 nan 0.000 0.431 284 I N 1.665 122.209 120.570 -0.044 0.000 2.957 284 I HA 0.690 4.767 4.170 -0.155 0.000 0.310 284 I C -0.646 175.450 176.117 -0.035 0.000 1.063 284 I CA -0.877 60.371 61.300 -0.086 0.000 1.033 284 I CB 1.975 39.903 38.000 -0.121 0.000 1.230 284 I HN 0.439 nan 8.210 nan 0.000 0.447 285 D N 1.749 122.111 120.400 -0.063 0.000 2.345 285 D HA 0.567 5.113 4.640 -0.155 0.000 0.247 285 D C 0.307 176.603 176.300 -0.006 0.000 1.108 285 D CA 1.526 55.506 54.000 -0.034 0.000 0.894 285 D CB 1.226 41.990 40.800 -0.060 0.000 1.203 285 D HN 1.089 nan 8.370 nan 0.000 0.430 286 G N 2.837 111.665 108.800 0.047 0.000 2.592 286 G HA2 -0.122 3.744 3.960 -0.155 0.000 0.684 286 G HA3 -0.122 3.744 3.960 -0.155 0.000 0.684 286 G C -0.089 174.849 174.900 0.063 0.000 1.291 286 G CA 0.006 45.137 45.100 0.051 0.000 0.891 286 G HN 0.606 nan 8.290 nan 0.000 0.544 287 K N -0.647 119.725 120.400 -0.047 0.000 2.440 287 K HA 0.528 4.754 4.320 -0.155 0.000 0.206 287 K C 0.336 176.890 176.600 -0.077 0.000 1.025 287 K CA 0.300 56.515 56.287 -0.119 0.000 1.135 287 K CB 0.903 33.090 32.500 -0.521 0.000 0.856 287 K HN 0.501 nan 8.250 nan 0.000 0.502 288 E N 1.229 121.403 120.200 -0.044 0.000 2.165 288 E HA 0.141 4.398 4.350 -0.155 0.000 0.266 288 E C -1.672 174.928 176.600 -0.001 0.000 0.889 288 E CA -1.176 55.210 56.400 -0.024 0.000 0.756 288 E CB 1.120 30.785 29.700 -0.057 0.000 1.131 288 E HN 0.262 nan 8.360 nan 0.000 0.411 289 Y N 2.705 122.955 120.300 -0.083 0.000 2.402 289 Y HA 0.032 4.500 4.550 -0.136 0.000 0.333 289 Y C 0.487 176.277 175.900 -0.183 0.000 1.076 289 Y CA 0.514 58.532 58.100 -0.137 0.000 1.299 289 Y CB 0.638 39.038 38.460 -0.100 0.000 1.197 289 Y HN 0.534 nan 8.280 nan 0.000 0.517 290 Q N 4.969 124.271 119.800 -0.830 0.000 2.139 290 Q HA 0.330 4.577 4.340 -0.155 0.000 0.219 290 Q C 0.658 176.182 176.000 -0.794 0.000 0.805 290 Q CA 0.134 55.559 55.803 -0.628 0.000 1.024 290 Q CB 1.165 29.682 28.738 -0.368 0.000 1.163 290 Q HN 1.118 nan 8.270 nan 0.000 0.485 291 G N 0.689 108.607 108.800 -1.470 0.000 2.584 291 G HA2 -0.250 3.617 3.960 -0.155 0.000 0.229 291 G HA3 -0.250 3.617 3.960 -0.155 0.000 0.229 291 G C -1.188 173.380 174.900 -0.553 0.000 1.320 291 G CA -0.527 44.057 45.100 -0.860 0.000 0.891 291 G HN 0.205 nan 8.290 nan 0.000 0.573 292 W N -1.084 120.014 121.300 -0.336 0.000 2.804 292 W HA 0.804 5.398 4.660 -0.109 0.000 0.352 292 W C 0.643 177.063 176.519 -0.166 0.000 1.153 292 W CA 0.150 57.361 57.345 -0.224 0.000 1.119 292 W CB 1.844 31.207 29.460 -0.162 0.000 1.448 292 W HN 0.912 nan 8.180 nan 0.000 0.600 293 T N 0.157 114.785 114.554 0.123 0.000 2.731 293 T HA 0.540 4.797 4.350 -0.155 0.000 0.300 293 T C -1.735 173.011 174.700 0.078 0.000 1.283 293 T CA -0.843 61.284 62.100 0.045 0.000 1.005 293 T CB 1.321 70.166 68.868 -0.039 0.000 1.420 293 T HN 0.308 nan 8.240 nan 0.000 0.503 294 K N 1.406 121.828 120.400 0.038 0.000 2.468 294 K HA 0.494 4.721 4.320 -0.155 0.000 0.252 294 K C -0.621 175.989 176.600 0.016 0.000 0.932 294 K CA -0.721 55.591 56.287 0.041 0.000 0.794 294 K CB 1.903 34.427 32.500 0.039 0.000 1.241 294 K HN 0.449 nan 8.250 nan 0.000 0.428 295 K N 1.491 121.902 120.400 0.017 0.000 2.619 295 K HA 0.140 4.367 4.320 -0.155 0.000 0.201 295 K C -1.897 174.710 176.600 0.011 0.000 1.090 295 K CA -0.741 55.549 56.287 0.005 0.000 1.063 295 K CB 1.046 33.541 32.500 -0.009 0.000 0.810 295 K HN 0.323 nan 8.250 nan 0.000 0.506 296 P HA 0.080 nan 4.420 nan 0.000 0.255 296 P C -0.385 176.931 177.300 0.027 0.000 1.248 296 P CA 0.263 63.373 63.100 0.016 0.000 0.807 296 P CB 0.353 32.059 31.700 0.010 0.000 1.150 297 D N 0.015 120.441 120.400 0.043 0.000 2.294 297 D HA 0.205 4.752 4.640 -0.155 0.000 0.250 297 D C 0.073 176.436 176.300 0.105 0.000 1.058 297 D CA -0.129 53.912 54.000 0.069 0.000 0.950 297 D CB 1.184 42.041 40.800 0.096 0.000 1.158 297 D HN -0.144 nan 8.370 nan 0.000 0.453 298 S N 0.080 115.870 115.700 0.149 0.000 2.531 298 S HA 0.390 4.767 4.470 -0.155 0.000 0.279 298 S C 0.173 174.984 174.600 0.350 0.000 1.305 298 S CA -0.503 57.846 58.200 0.248 0.000 1.058 298 S CB -0.083 63.246 63.200 0.215 0.000 0.899 298 S HN 0.565 nan 8.310 nan 0.000 0.493 299 C N 2.450 121.925 119.300 0.292 0.000 3.320 299 C HA 0.628 4.995 4.460 -0.155 0.000 0.335 299 C C -0.710 174.053 174.990 -0.378 0.000 1.430 299 C CA -1.403 57.606 59.018 -0.014 0.000 1.271 299 C CB -0.391 27.302 27.740 -0.077 0.000 1.609 299 C HN 0.704 nan 8.230 nan 0.000 0.457 300 L N 2.252 123.044 121.223 -0.718 0.000 2.456 300 L HA 0.490 4.737 4.340 -0.155 0.000 0.272 300 L C 1.184 177.780 176.870 -0.457 0.000 1.189 300 L CA 0.364 54.714 54.840 -0.816 0.000 0.846 300 L CB 0.296 41.961 42.059 -0.657 0.000 1.111 300 L HN 1.010 nan 8.230 nan 0.000 0.475 301 A N 2.184 124.741 122.820 -0.440 0.000 2.366 301 A HA 0.647 4.874 4.320 -0.155 0.000 0.249 301 A C 0.668 178.081 177.584 -0.285 0.000 1.084 301 A CA 0.546 52.402 52.037 -0.301 0.000 0.794 301 A CB 0.241 19.071 19.000 -0.283 0.000 1.034 301 A HN 1.037 nan 8.150 nan 0.000 0.491 302 G N -0.678 107.996 108.800 -0.210 0.000 2.500 302 G HA2 0.255 4.122 3.960 -0.155 0.000 0.209 302 G HA3 0.255 4.122 3.960 -0.155 0.000 0.209 302 G C 0.063 174.866 174.900 -0.162 0.000 1.283 302 G CA 0.288 45.282 45.100 -0.178 0.000 0.960 302 G HN 2.268 nan 8.290 nan 0.000 0.528 303 T N -0.724 113.742 114.554 -0.146 0.000 2.762 303 T HA 0.616 4.873 4.350 -0.155 0.000 0.303 303 T C 0.141 174.738 174.700 -0.172 0.000 0.977 303 T CA 0.049 62.062 62.100 -0.144 0.000 0.961 303 T CB 1.084 69.881 68.868 -0.120 0.000 0.944 303 T HN 0.613 nan 8.240 nan 0.000 0.481 304 E N 2.976 123.055 120.200 -0.201 0.000 2.384 304 E HA 0.273 4.530 4.350 -0.155 0.000 0.266 304 E C -0.194 176.230 176.600 -0.294 0.000 1.012 304 E CA -0.152 56.102 56.400 -0.245 0.000 0.901 304 E CB 0.721 30.264 29.700 -0.263 0.000 0.967 304 E HN 0.615 nan 8.360 nan 0.000 0.435 305 L N 2.624 123.669 121.223 -0.297 0.000 2.322 305 L HA 0.335 4.582 4.340 -0.155 0.000 0.269 305 L C 0.243 176.850 176.870 -0.438 0.000 1.012 305 L CA -1.073 53.560 54.840 -0.345 0.000 0.815 305 L CB 1.221 43.139 42.059 -0.235 0.000 1.295 305 L HN 0.467 nan 8.230 nan 0.000 0.438 306 H N 2.187 121.006 119.070 -0.418 0.000 2.722 306 H HA 0.156 4.636 4.556 -0.126 0.000 0.328 306 H C 0.976 175.947 175.328 -0.595 0.000 1.067 306 H CA 0.139 55.768 56.048 -0.698 0.000 1.447 306 H CB 1.718 30.735 29.762 -1.241 0.000 1.469 306 H HN 0.566 nan 8.280 nan 0.000 0.544 307 I N 2.673 123.077 120.570 -0.275 0.000 2.286 307 I HA -0.340 3.737 4.170 -0.155 0.000 0.248 307 I C 1.973 178.220 176.117 0.218 0.000 1.115 307 I CA 1.319 62.725 61.300 0.177 0.000 1.392 307 I CB -0.256 38.029 38.000 0.475 0.000 1.065 307 I HN 0.639 nan 8.210 nan 0.000 0.418 308 Y N -0.503 119.690 120.300 -0.179 0.000 2.571 308 Y HA -0.050 4.414 4.550 -0.143 0.000 0.294 308 Y C 1.623 177.430 175.900 -0.155 0.000 1.141 308 Y CA 0.394 58.215 58.100 -0.465 0.000 1.308 308 Y CB -0.938 36.679 38.460 -1.404 0.000 1.002 308 Y HN 0.099 nan 8.280 nan 0.000 0.551 309 D N 0.151 120.386 120.400 -0.275 0.000 2.277 309 D HA -0.016 4.531 4.640 -0.155 0.000 0.209 309 D C 2.195 178.416 176.300 -0.132 0.000 0.970 309 D CA 0.879 54.786 54.000 -0.155 0.000 0.874 309 D CB 0.107 40.777 40.800 -0.217 0.000 0.982 309 D HN 0.353 nan 8.370 nan 0.000 0.504 310 V N 0.277 120.077 119.914 -0.189 0.000 2.331 310 V HA -0.019 4.008 4.120 -0.155 0.000 0.242 310 V C 0.615 176.477 176.094 -0.386 0.000 1.034 310 V CA 0.915 62.974 62.300 -0.401 0.000 1.027 310 V CB -0.245 31.157 31.823 -0.701 0.000 0.667 310 V HN -0.027 nan 8.190 nan 0.000 0.457 311 F N 0.390 120.445 119.950 0.175 0.000 2.410 311 F HA 0.670 5.100 4.527 -0.162 0.000 0.349 311 F C 0.545 176.528 175.800 0.306 0.000 1.117 311 F CA -0.662 57.499 58.000 0.269 0.000 1.104 311 F CB 0.703 39.979 39.000 0.459 0.000 1.122 311 F HN 0.020 nan 8.300 nan 0.000 0.483 312 A N 2.001 125.049 122.820 0.381 0.000 2.388 312 A HA 0.481 4.708 4.320 -0.155 0.000 0.257 312 A C 0.560 178.339 177.584 0.325 0.000 1.095 312 A CA -0.376 51.840 52.037 0.299 0.000 0.791 312 A CB 0.475 19.600 19.000 0.208 0.000 1.029 312 A HN 0.954 nan 8.150 nan 0.000 0.489 313 V N -0.082 119.982 119.914 0.251 0.000 3.121 313 V HA 0.200 4.227 4.120 -0.155 0.000 0.344 313 V C 0.022 176.181 176.094 0.109 0.000 1.390 313 V CA -0.818 61.576 62.300 0.155 0.000 1.177 313 V CB -1.646 30.201 31.823 0.041 0.000 1.163 313 V HN 0.667 nan 8.190 nan 0.000 0.484 314 N N 3.700 122.476 118.700 0.126 0.000 2.294 314 N HA 0.075 4.722 4.740 -0.155 0.000 0.263 314 N C 0.648 176.200 175.510 0.070 0.000 1.281 314 N CA 1.035 54.140 53.050 0.091 0.000 0.846 314 N CB -0.293 38.251 38.487 0.095 0.000 1.061 314 N HN 0.565 nan 8.380 nan 0.000 0.478 315 N N -1.303 117.426 118.700 0.047 0.000 2.782 315 N HA -0.169 4.478 4.740 -0.155 0.000 0.251 315 N C -1.258 174.271 175.510 0.031 0.000 1.101 315 N CA 0.490 53.559 53.050 0.032 0.000 0.764 315 N CB -1.356 37.146 38.487 0.025 0.000 1.122 315 N HN 0.214 nan 8.380 nan 0.000 0.561 316 V N 0.836 120.765 119.914 0.024 0.000 2.435 316 V HA 0.232 4.259 4.120 -0.155 0.000 0.290 316 V C 0.633 176.706 176.094 -0.035 0.000 1.030 316 V CA -0.654 61.647 62.300 0.001 0.000 0.881 316 V CB 2.132 33.932 31.823 -0.038 0.000 0.983 316 V HN 0.038 nan 8.190 nan 0.000 0.445 317 E N 4.614 124.797 120.200 -0.028 0.000 2.229 317 E HA 0.444 4.701 4.350 -0.155 0.000 0.283 317 E C -0.891 175.658 176.600 -0.085 0.000 1.030 317 E CA -0.225 56.151 56.400 -0.040 0.000 0.836 317 E CB 1.493 31.185 29.700 -0.013 0.000 1.068 317 E HN 0.520 nan 8.360 nan 0.000 0.401 318 I N 5.226 125.735 120.570 -0.101 0.000 2.330 318 I HA 0.170 4.247 4.170 -0.155 0.000 0.286 318 I C 0.885 176.953 176.117 -0.081 0.000 1.025 318 I CA -0.180 61.032 61.300 -0.147 0.000 1.197 318 I CB 0.675 38.556 38.000 -0.198 0.000 1.358 318 I HN 0.576 nan 8.210 nan 0.000 0.467 319 I N 4.213 124.742 120.570 -0.067 0.000 2.556 319 I HA 0.063 4.140 4.170 -0.155 0.000 0.251 319 I C 0.429 176.529 176.117 -0.029 0.000 1.105 319 I CA 0.725 62.003 61.300 -0.037 0.000 1.436 319 I CB 0.058 38.042 38.000 -0.027 0.000 1.139 319 I HN 0.548 nan 8.210 nan 0.000 0.438 320 N N 0.962 119.648 118.700 -0.023 0.000 2.577 320 N HA 0.267 4.914 4.740 -0.155 0.000 0.275 320 N C 0.182 175.698 175.510 0.010 0.000 1.091 320 N CA 0.004 53.047 53.050 -0.012 0.000 0.843 320 N CB 1.979 40.461 38.487 -0.008 0.000 1.295 320 N HN 0.147 nan 8.380 nan 0.000 0.530 321 G N 0.793 109.609 108.800 0.027 0.000 3.126 321 G HA2 -0.025 3.842 3.960 -0.155 0.000 0.224 321 G HA3 -0.025 3.842 3.960 -0.155 0.000 0.224 321 G C 0.697 175.707 174.900 0.184 0.000 1.142 321 G CA -0.194 45.010 45.100 0.173 0.000 0.759 321 G HN 0.541 nan 8.290 nan 0.000 0.550 322 N N -0.916 117.742 118.700 -0.070 0.000 2.713 322 N HA -0.193 4.454 4.740 -0.155 0.000 0.251 322 N C 1.544 176.736 175.510 -0.530 0.000 1.117 322 N CA 1.990 54.832 53.050 -0.348 0.000 0.770 322 N CB -1.223 36.924 38.487 -0.567 0.000 1.137 322 N HN 1.017 nan 8.380 nan 0.000 0.566 323 G N -2.850 105.786 108.800 -0.274 0.000 2.162 323 G HA2 -0.383 3.484 3.960 -0.155 0.000 0.260 323 G HA3 -0.383 3.484 3.960 -0.155 0.000 0.260 323 G C 0.211 174.938 174.900 -0.288 0.000 0.976 323 G CA 0.480 45.437 45.100 -0.240 0.000 0.655 323 G HN 0.572 nan 8.290 nan 0.000 0.533 324 Y N -0.007 120.128 120.300 -0.274 0.000 2.296 324 Y HA 0.372 4.835 4.550 -0.146 0.000 0.343 324 Y C 1.092 176.500 175.900 -0.821 0.000 1.292 324 Y CA -0.163 57.442 58.100 -0.824 0.000 1.490 324 Y CB 0.507 38.188 38.460 -1.299 0.000 1.359 324 Y HN 0.076 nan 8.280 nan 0.000 0.599 325 D N 1.486 121.350 120.400 -0.894 0.000 2.713 325 D HA 0.092 4.639 4.640 -0.155 0.000 0.229 325 D C -1.310 174.799 176.300 -0.319 0.000 1.136 325 D CA -0.428 53.316 54.000 -0.427 0.000 1.010 325 D CB -0.513 40.131 40.800 -0.260 0.000 1.084 325 D HN 0.231 nan 8.370 nan 0.000 0.495 326 W N 2.180 123.484 121.300 0.006 0.000 2.210 326 W HA 0.278 4.846 4.660 -0.153 0.000 0.330 326 W C 0.834 177.390 176.519 0.061 0.000 1.334 326 W CA -0.496 56.892 57.345 0.072 0.000 1.227 326 W CB 0.744 30.219 29.460 0.025 0.000 1.178 326 W HN -0.097 nan 8.180 nan 0.000 0.560 327 K N 1.680 122.273 120.400 0.322 0.000 2.468 327 K HA 0.362 4.589 4.320 -0.155 0.000 0.252 327 K C -0.157 176.559 176.600 0.193 0.000 0.932 327 K CA -0.871 55.535 56.287 0.199 0.000 0.794 327 K CB 2.036 34.620 32.500 0.140 0.000 1.241 327 K HN 0.411 nan 8.250 nan 0.000 0.428 328 T N -1.575 113.066 114.554 0.146 0.000 2.874 328 T HA 0.396 4.652 4.350 -0.155 0.000 0.281 328 T C 0.098 174.872 174.700 0.123 0.000 0.994 328 T CA -0.720 61.459 62.100 0.132 0.000 1.015 328 T CB 1.525 70.455 68.868 0.104 0.000 1.028 328 T HN 0.392 nan 8.240 nan 0.000 0.523 329 S N -0.165 115.614 115.700 0.132 0.000 2.571 329 S HA 0.346 4.722 4.470 -0.155 0.000 0.284 329 S C -0.451 174.242 174.600 0.155 0.000 1.128 329 S CA -0.830 57.456 58.200 0.142 0.000 0.970 329 S CB 1.315 64.606 63.200 0.153 0.000 1.039 329 S HN 0.632 nan 8.310 nan 0.000 0.485 330 D N 2.508 122.995 120.400 0.145 0.000 2.324 330 D HA 0.018 4.565 4.640 -0.155 0.000 0.235 330 D C 0.184 176.566 176.300 0.137 0.000 1.095 330 D CA -0.034 54.034 54.000 0.113 0.000 0.871 330 D CB -0.068 40.777 40.800 0.075 0.000 0.906 330 D HN 0.594 nan 8.370 nan 0.000 0.522 331 W N 2.356 123.667 121.300 0.018 0.000 2.264 331 W HA 0.010 4.581 4.660 -0.149 0.000 0.331 331 W C -0.326 176.200 176.519 0.011 0.000 1.364 331 W CA 0.159 57.511 57.345 0.012 0.000 1.253 331 W CB 0.608 30.074 29.460 0.010 0.000 1.215 331 W HN -0.090 nan 8.180 nan 0.000 0.561 332 Q N 4.792 124.157 119.800 -0.726 0.000 2.290 332 Q HA 0.052 4.299 4.340 -0.155 0.000 0.259 332 Q C 0.763 176.443 176.000 -0.534 0.000 0.941 332 Q CA -0.316 55.208 55.803 -0.465 0.000 0.912 332 Q CB 1.467 29.982 28.738 -0.372 0.000 1.244 332 Q HN 0.499 nan 8.270 nan 0.000 0.441 333 D N 1.946 122.275 120.400 -0.118 0.000 2.218 333 D HA -0.087 4.460 4.640 -0.155 0.000 0.204 333 D C 1.111 177.390 176.300 -0.034 0.000 0.976 333 D CA 0.835 54.860 54.000 0.042 0.000 0.853 333 D CB -0.132 40.726 40.800 0.097 0.000 0.939 333 D HN 0.735 nan 8.370 nan 0.000 0.481 334 G N 0.000 108.741 108.800 -0.098 0.000 5.446 334 G HA2 0.000 3.867 3.960 -0.155 0.000 0.244 334 G HA3 0.000 3.867 3.960 -0.155 0.000 0.244 334 G CA 0.000 45.048 45.100 -0.086 0.000 0.502 334 G HN 0.000 nan 8.290 nan 0.000 0.925