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 2v17_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVNLVESGGG LEQSGGSLSL ScAASGFTFT DYYMSWVRQP PGKALEWLAL DATA SEQUENCE IRNKAKGYTT EYSASVKGRF TISRDNSQSI LYLQMNALRA EDSAIYYcAR DATA SEQUENCE DNGAARATFA YWGQGTLVTV SAAKTTPPSV YPLAPGCGDT TGSSVTLGcL DATA SEQUENCE VKGYFPESVT VTWNSGSLSS SVHTFPALLQ SGLYTMSSSV TVPSSTWPSQ DATA SEQUENCE TVTcSVAHPA SSTTVDKKLE PS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.582 176.600 -0.029 0.000 1.382 1 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 1 E CB 0.000 29.703 29.700 0.004 0.000 0.812 2 V N 1.547 121.386 119.914 -0.124 0.000 2.572 2 V HA 0.273 4.385 4.120 -0.014 0.000 0.291 2 V C 0.018 176.075 176.094 -0.063 0.000 1.039 2 V CA 0.117 62.298 62.300 -0.198 0.000 1.055 2 V CB 0.628 31.907 31.823 -0.906 0.000 0.969 2 V HN 0.290 nan 8.190 nan 0.000 0.482 3 N N 4.066 122.785 118.700 0.032 0.000 2.235 3 N HA 0.712 5.444 4.740 -0.014 0.000 0.293 3 N C -1.510 174.059 175.510 0.099 0.000 1.083 3 N CA -0.706 52.381 53.050 0.062 0.000 0.801 3 N CB 2.158 40.669 38.487 0.039 0.000 1.559 3 N HN 0.514 nan 8.380 nan 0.000 0.472 4 L N 1.951 123.236 121.223 0.103 0.000 2.376 4 L HA 0.647 4.979 4.340 -0.014 0.000 0.275 4 L C -1.172 175.742 176.870 0.074 0.000 0.987 4 L CA -0.995 53.901 54.840 0.093 0.000 0.828 4 L CB 1.845 43.965 42.059 0.102 0.000 1.249 4 L HN 0.217 nan 8.230 nan 0.000 0.409 5 V N 2.164 122.102 119.914 0.040 0.000 2.380 5 V HA 0.298 4.410 4.120 -0.014 0.000 0.286 5 V C -0.311 175.809 176.094 0.043 0.000 1.015 5 V CA -0.740 61.585 62.300 0.042 0.000 0.834 5 V CB 1.577 33.413 31.823 0.022 0.000 1.009 5 V HN 0.671 nan 8.190 nan 0.000 0.428 6 E N 2.730 122.979 120.200 0.081 0.000 2.343 6 E HA 0.673 5.015 4.350 -0.014 0.000 0.269 6 E C 0.152 176.806 176.600 0.090 0.000 1.047 6 E CA -0.098 56.382 56.400 0.134 0.000 0.874 6 E CB 1.376 31.203 29.700 0.212 0.000 1.033 6 E HN 0.858 nan 8.360 nan 0.000 0.409 7 S N 0.048 115.801 115.700 0.088 0.000 2.638 7 S HA 0.769 5.231 4.470 -0.014 0.000 0.274 7 S C 0.578 175.187 174.600 0.015 0.000 1.157 7 S CA -0.414 57.808 58.200 0.037 0.000 0.826 7 S CB 1.714 64.924 63.200 0.017 0.000 1.139 7 S HN 0.928 nan 8.310 nan 0.000 0.474 8 G N -0.458 108.331 108.800 -0.018 0.000 2.201 8 G HA2 0.057 4.009 3.960 -0.014 0.000 0.212 8 G HA3 0.057 4.009 3.960 -0.014 0.000 0.212 8 G C 0.602 175.448 174.900 -0.089 0.000 0.994 8 G CA -0.023 45.047 45.100 -0.050 0.000 0.644 8 G HN 1.526 nan 8.290 nan 0.000 0.508 9 G N -0.043 108.708 108.800 -0.081 0.000 2.544 9 G HA2 0.712 4.663 3.960 -0.014 0.000 0.242 9 G HA3 0.712 4.663 3.960 -0.014 0.000 0.242 9 G C 0.592 175.451 174.900 -0.068 0.000 1.247 9 G CA 0.982 46.024 45.100 -0.096 0.000 0.840 9 G HN 1.634 nan 8.290 nan 0.000 0.578 10 G N -0.391 108.369 108.800 -0.067 0.000 2.335 10 G HA2 0.468 4.419 3.960 -0.014 0.000 0.291 10 G HA3 0.468 4.419 3.960 -0.014 0.000 0.291 10 G C -1.645 173.240 174.900 -0.025 0.000 1.261 10 G CA -0.643 44.432 45.100 -0.042 0.000 0.871 10 G HN 1.151 nan 8.290 nan 0.000 0.491 11 L N 1.128 122.353 121.223 0.003 0.000 2.290 11 L HA 0.758 5.090 4.340 -0.014 0.000 0.284 11 L C -0.261 176.635 176.870 0.042 0.000 1.078 11 L CA -0.333 54.539 54.840 0.053 0.000 0.815 11 L CB 0.818 42.942 42.059 0.109 0.000 1.162 11 L HN 0.521 nan 8.230 nan 0.000 0.435 12 E N 3.676 123.904 120.200 0.047 0.000 2.369 12 E HA 0.372 4.714 4.350 -0.014 0.000 0.270 12 E C -1.174 175.456 176.600 0.049 0.000 0.909 12 E CA -0.744 55.673 56.400 0.028 0.000 0.775 12 E CB 1.897 31.592 29.700 -0.009 0.000 1.270 12 E HN 0.626 nan 8.360 nan 0.000 0.445 13 Q N 0.399 120.219 119.800 0.033 0.000 2.256 13 Q HA 0.284 4.616 4.340 -0.014 0.000 0.232 13 Q C 0.108 176.121 176.000 0.023 0.000 0.965 13 Q CA -0.514 55.307 55.803 0.029 0.000 0.908 13 Q CB 1.024 29.772 28.738 0.016 0.000 1.209 13 Q HN 0.571 nan 8.270 nan 0.000 0.489 14 S N -0.484 115.230 115.700 0.023 0.000 2.558 14 S HA 0.325 4.787 4.470 -0.014 0.000 0.288 14 S C 1.002 175.609 174.600 0.013 0.000 1.318 14 S CA 0.276 58.489 58.200 0.022 0.000 1.056 14 S CB 0.708 63.920 63.200 0.021 0.000 0.853 14 S HN 0.985 nan 8.310 nan 0.000 0.505 15 G N 2.038 110.846 108.800 0.014 0.000 2.254 15 G HA2 -0.077 3.875 3.960 -0.014 0.000 0.225 15 G HA3 -0.077 3.875 3.960 -0.014 0.000 0.225 15 G C 0.517 175.419 174.900 0.002 0.000 1.003 15 G CA 0.105 45.209 45.100 0.007 0.000 0.622 15 G HN 1.377 nan 8.290 nan 0.000 0.507 16 G N -0.115 108.684 108.800 -0.001 0.000 2.606 16 G HA2 0.757 4.709 3.960 -0.014 0.000 0.262 16 G HA3 0.757 4.709 3.960 -0.014 0.000 0.262 16 G C 0.215 175.105 174.900 -0.017 0.000 1.394 16 G CA 0.818 45.912 45.100 -0.011 0.000 1.044 16 G HN 1.677 nan 8.290 nan 0.000 0.553 17 S N -1.657 114.023 115.700 -0.034 0.000 2.570 17 S HA 0.748 5.210 4.470 -0.014 0.000 0.286 17 S C -1.250 173.300 174.600 -0.084 0.000 1.099 17 S CA -0.692 57.476 58.200 -0.053 0.000 0.913 17 S CB 2.034 65.206 63.200 -0.047 0.000 1.085 17 S HN 0.968 nan 8.310 nan 0.000 0.480 18 L N 0.805 121.948 121.223 -0.133 0.000 2.424 18 L HA 0.851 5.183 4.340 -0.014 0.000 0.258 18 L C -0.910 175.833 176.870 -0.211 0.000 0.995 18 L CA -0.102 54.637 54.840 -0.168 0.000 0.821 18 L CB 2.248 44.180 42.059 -0.211 0.000 1.383 18 L HN 0.936 nan 8.230 nan 0.000 0.410 19 S N 3.658 119.253 115.700 -0.176 0.000 2.532 19 S HA 0.799 5.261 4.470 -0.014 0.000 0.299 19 S C -1.052 173.455 174.600 -0.154 0.000 1.105 19 S CA -0.639 57.463 58.200 -0.164 0.000 1.018 19 S CB 0.602 63.758 63.200 -0.073 0.000 1.021 19 S HN 0.610 nan 8.310 nan 0.000 0.483 20 L N 3.143 124.215 121.223 -0.252 0.000 2.344 20 L HA 0.663 4.995 4.340 -0.014 0.000 0.272 20 L C 0.147 177.019 176.870 0.003 0.000 1.035 20 L CA -0.764 53.945 54.840 -0.219 0.000 0.807 20 L CB 1.965 43.700 42.059 -0.539 0.000 1.237 20 L HN 0.523 nan 8.230 nan 0.000 0.442 21 S N 0.052 115.807 115.700 0.091 0.000 2.566 21 S HA 0.525 4.987 4.470 -0.014 0.000 0.298 21 S C -1.191 173.514 174.600 0.175 0.000 1.083 21 S CA -0.570 57.638 58.200 0.013 0.000 0.978 21 S CB 2.073 65.202 63.200 -0.118 0.000 1.073 21 S HN 0.710 nan 8.310 nan 0.000 0.491 22 c N 2.896 121.518 118.600 0.038 0.000 2.442 22 c HA 0.801 5.362 4.570 -0.014 0.000 0.335 22 c C -0.031 173.991 174.090 -0.112 0.000 1.134 22 c CA -0.512 55.802 56.329 -0.025 0.000 1.344 22 c CB -0.918 41.480 42.510 -0.187 0.000 1.956 22 c HN 0.958 nan 8.230 nan 0.000 0.438 23 A N 4.872 127.635 122.820 -0.095 0.000 2.269 23 A HA 0.749 5.061 4.320 -0.014 0.000 0.302 23 A C 0.338 177.861 177.584 -0.102 0.000 1.266 23 A CA 0.185 52.139 52.037 -0.138 0.000 0.894 23 A CB 0.340 19.276 19.000 -0.106 0.000 1.147 23 A HN 1.795 nan 8.150 nan 0.000 0.537 24 A N 2.839 125.557 122.820 -0.170 0.000 2.305 24 A HA 0.820 5.131 4.320 -0.014 0.000 0.322 24 A C 0.301 177.737 177.584 -0.246 0.000 1.187 24 A CA 0.138 52.118 52.037 -0.095 0.000 0.825 24 A CB 0.657 19.673 19.000 0.026 0.000 1.164 24 A HN 1.963 nan 8.150 nan 0.000 0.498 25 S N 0.243 115.848 115.700 -0.158 0.000 2.579 25 S HA 0.748 5.210 4.470 -0.014 0.000 0.272 25 S C 0.370 174.916 174.600 -0.090 0.000 1.141 25 S CA 0.108 58.192 58.200 -0.192 0.000 0.843 25 S CB 1.200 64.335 63.200 -0.107 0.000 1.122 25 S HN 2.598 nan 8.310 nan 0.000 0.468 26 G N 0.130 108.872 108.800 -0.095 0.000 2.175 26 G HA2 -0.060 3.892 3.960 -0.014 0.000 0.244 26 G HA3 -0.060 3.892 3.960 -0.014 0.000 0.244 26 G C -0.238 174.727 174.900 0.108 0.000 0.982 26 G CA 0.483 45.590 45.100 0.011 0.000 0.641 26 G HN 1.972 nan 8.290 nan 0.000 0.527 27 F N -2.086 117.822 119.950 -0.071 0.000 2.711 27 F HA 0.745 5.264 4.527 -0.013 0.000 0.313 27 F C -0.127 175.725 175.800 0.086 0.000 1.141 27 F CA -0.992 56.986 58.000 -0.037 0.000 0.941 27 F CB 0.551 39.427 39.000 -0.207 0.000 1.349 27 F HN -0.020 nan 8.300 nan 0.000 0.464 28 T N 3.312 118.046 114.554 0.300 0.000 2.848 28 T HA 0.073 4.415 4.350 -0.014 0.000 0.283 28 T C 0.721 175.662 174.700 0.401 0.000 0.919 28 T CA 0.109 62.362 62.100 0.255 0.000 1.071 28 T CB -0.470 68.553 68.868 0.258 0.000 0.912 28 T HN 0.584 nan 8.240 nan 0.000 0.570 29 F N 3.874 123.798 119.950 -0.042 0.000 2.091 29 F HA -0.200 4.319 4.527 -0.014 0.000 0.299 29 F C 2.397 178.379 175.800 0.304 0.000 1.103 29 F CA 1.748 59.771 58.000 0.038 0.000 1.228 29 F CB -0.583 38.331 39.000 -0.143 0.000 0.984 29 F HN 0.445 nan 8.300 nan 0.000 0.477 30 T N -0.323 114.389 114.554 0.264 0.000 3.007 30 T HA -0.139 4.203 4.350 -0.014 0.000 0.270 30 T C 1.188 175.972 174.700 0.139 0.000 1.107 30 T CA 1.318 63.544 62.100 0.209 0.000 1.118 30 T CB -0.351 68.680 68.868 0.272 0.000 0.889 30 T HN 0.243 nan 8.240 nan 0.000 0.506 31 D N -0.210 120.275 120.400 0.141 0.000 2.347 31 D HA 0.081 4.713 4.640 -0.014 0.000 0.215 31 D C -0.247 175.889 176.300 -0.273 0.000 0.976 31 D CA 0.614 54.566 54.000 -0.080 0.000 0.884 31 D CB 0.149 40.842 40.800 -0.178 0.000 0.915 31 D HN 0.433 nan 8.370 nan 0.000 0.526 32 Y N -0.799 119.574 120.300 0.121 0.000 2.485 32 Y HA 0.295 4.837 4.550 -0.013 0.000 0.345 32 Y C -0.182 175.821 175.900 0.172 0.000 0.998 32 Y CA -1.306 56.873 58.100 0.132 0.000 1.059 32 Y CB 0.910 39.415 38.460 0.075 0.000 1.234 32 Y HN -0.223 nan 8.280 nan 0.000 0.461 33 Y N 2.862 123.218 120.300 0.094 0.000 2.425 33 Y HA 0.275 4.817 4.550 -0.013 0.000 0.331 33 Y C 0.062 175.997 175.900 0.058 0.000 1.157 33 Y CA -0.909 57.224 58.100 0.057 0.000 1.372 33 Y CB 0.332 38.817 38.460 0.041 0.000 1.253 33 Y HN 0.297 nan 8.280 nan 0.000 0.536 34 M N 2.179 121.871 119.600 0.154 0.000 2.465 34 M HA 0.496 4.968 4.480 -0.014 0.000 0.316 34 M C -0.506 175.841 176.300 0.079 0.000 1.121 34 M CA -0.632 54.707 55.300 0.066 0.000 0.934 34 M CB 2.093 34.691 32.600 -0.004 0.000 1.692 34 M HN 0.505 nan 8.290 nan 0.000 0.444 35 S N 0.727 116.417 115.700 -0.017 0.000 2.595 35 S HA 0.717 5.179 4.470 -0.014 0.000 0.281 35 S C -1.849 172.573 174.600 -0.297 0.000 1.117 35 S CA -0.719 57.493 58.200 0.021 0.000 0.873 35 S CB 1.737 65.106 63.200 0.282 0.000 1.108 35 S HN 0.628 nan 8.310 nan 0.000 0.477 36 W N 1.112 122.388 121.300 -0.039 0.000 2.573 36 W HA 0.706 5.358 4.660 -0.014 0.000 0.326 36 W C -0.969 175.467 176.519 -0.138 0.000 1.049 36 W CA -0.521 56.794 57.345 -0.051 0.000 1.220 36 W CB 1.344 30.821 29.460 0.028 0.000 1.373 36 W HN 0.315 nan 8.180 nan 0.000 0.507 37 V N 3.973 123.982 119.914 0.158 0.000 2.709 37 V HA 0.590 4.702 4.120 -0.014 0.000 0.308 37 V C -0.203 176.027 176.094 0.227 0.000 1.062 37 V CA -1.340 61.031 62.300 0.118 0.000 0.901 37 V CB 1.759 33.566 31.823 -0.027 0.000 1.003 37 V HN 0.608 nan 8.190 nan 0.000 0.425 38 R N 3.060 123.600 120.500 0.067 0.000 2.873 38 R HA 0.846 5.178 4.340 -0.014 0.000 0.264 38 R C -0.975 175.350 176.300 0.041 0.000 1.026 38 R CA -0.912 55.098 56.100 -0.150 0.000 1.002 38 R CB 2.245 32.095 30.300 -0.750 0.000 1.174 38 R HN 0.647 nan 8.270 nan 0.000 0.488 39 Q N 1.716 121.533 119.800 0.029 0.000 2.374 39 Q HA 0.374 4.706 4.340 -0.014 0.000 0.250 39 Q C -2.627 173.403 176.000 0.051 0.000 0.918 39 Q CA -2.134 53.732 55.803 0.105 0.000 0.778 39 Q CB 2.513 31.394 28.738 0.239 0.000 1.328 39 Q HN 0.486 nan 8.270 nan 0.000 0.445 40 P HA 0.100 nan 4.420 nan 0.000 0.273 40 P C -2.070 175.271 177.300 0.068 0.000 1.250 40 P CA -0.913 62.221 63.100 0.057 0.000 0.793 40 P CB 0.270 32.008 31.700 0.063 0.000 1.011 41 P HA -0.167 nan 4.420 nan 0.000 0.216 41 P C 1.223 178.564 177.300 0.068 0.000 1.157 41 P CA 2.230 65.375 63.100 0.075 0.000 0.880 41 P CB -0.486 31.270 31.700 0.093 0.000 0.791 42 G N -1.607 107.233 108.800 0.067 0.000 3.126 42 G HA2 0.067 4.019 3.960 -0.014 0.000 0.224 42 G HA3 0.067 4.019 3.960 -0.014 0.000 0.224 42 G C 0.676 175.608 174.900 0.053 0.000 1.142 42 G CA -0.061 45.074 45.100 0.059 0.000 0.759 42 G HN 0.239 nan 8.290 nan 0.000 0.550 43 K N -0.352 120.082 120.400 0.057 0.000 2.354 43 K HA 0.712 5.024 4.320 -0.014 0.000 0.238 43 K C -0.109 176.526 176.600 0.059 0.000 1.068 43 K CA -0.800 55.521 56.287 0.056 0.000 0.925 43 K CB 1.421 33.957 32.500 0.059 0.000 1.286 43 K HN 0.034 nan 8.250 nan 0.000 0.500 44 A N 0.859 123.716 122.820 0.062 0.000 2.406 44 A HA 0.259 4.571 4.320 -0.014 0.000 0.243 44 A C 0.059 177.697 177.584 0.089 0.000 1.082 44 A CA -0.280 51.799 52.037 0.070 0.000 0.786 44 A CB -0.175 18.869 19.000 0.073 0.000 1.029 44 A HN 0.535 nan 8.150 nan 0.000 0.495 45 L N 0.627 121.912 121.223 0.103 0.000 2.426 45 L HA 0.300 4.632 4.340 -0.014 0.000 0.271 45 L C 0.719 177.689 176.870 0.167 0.000 1.169 45 L CA 0.333 55.261 54.840 0.147 0.000 0.836 45 L CB 0.571 42.732 42.059 0.169 0.000 1.112 45 L HN 0.843 nan 8.230 nan 0.000 0.465 46 E N 2.649 122.955 120.200 0.177 0.000 2.316 46 E HA 0.103 4.444 4.350 -0.014 0.000 0.254 46 E C -1.472 175.263 176.600 0.225 0.000 0.902 46 E CA -0.749 55.764 56.400 0.188 0.000 0.801 46 E CB 0.936 30.710 29.700 0.122 0.000 1.270 46 E HN 0.476 nan 8.360 nan 0.000 0.414 47 W N 6.377 127.748 121.300 0.118 0.000 2.181 47 W HA 0.175 4.826 4.660 -0.014 0.000 0.335 47 W C -0.469 176.146 176.519 0.159 0.000 1.310 47 W CA 0.114 57.528 57.345 0.115 0.000 1.226 47 W CB 0.587 30.144 29.460 0.162 0.000 1.155 47 W HN 0.666 nan 8.180 nan 0.000 0.565 48 L N 4.168 124.918 121.223 -0.789 0.000 2.515 48 L HA 0.549 4.880 4.340 -0.014 0.000 0.202 48 L C 0.735 176.993 176.870 -1.020 0.000 1.056 48 L CA 0.254 54.734 54.840 -0.600 0.000 0.847 48 L CB -0.509 41.549 42.059 -0.002 0.000 1.131 48 L HN 0.520 nan 8.230 nan 0.000 0.484 49 A N 0.171 122.343 122.820 -1.080 0.000 2.605 49 A HA 0.682 4.994 4.320 -0.014 0.000 0.294 49 A C -2.007 175.562 177.584 -0.025 0.000 1.062 49 A CA -0.301 51.406 52.037 -0.551 0.000 0.682 49 A CB 1.693 20.633 19.000 -0.099 0.000 1.278 49 A HN 0.040 nan 8.150 nan 0.000 0.410 50 L N 1.692 123.024 121.223 0.182 0.000 2.422 50 L HA 0.901 5.233 4.340 -0.014 0.000 0.264 50 L C -1.552 175.365 176.870 0.080 0.000 0.984 50 L CA -0.812 54.216 54.840 0.312 0.000 0.819 50 L CB 1.728 44.117 42.059 0.549 0.000 1.330 50 L HN 0.832 nan 8.230 nan 0.000 0.410 51 I N 3.610 124.217 120.570 0.062 0.000 2.498 51 I HA 0.479 4.641 4.170 -0.014 0.000 0.290 51 I C -0.405 175.627 176.117 -0.141 0.000 1.032 51 I CA -0.551 60.738 61.300 -0.019 0.000 1.073 51 I CB 1.491 39.518 38.000 0.045 0.000 1.251 51 I HN 0.727 nan 8.210 nan 0.000 0.426 52 R N 4.893 125.204 120.500 -0.314 0.000 2.652 52 R HA 0.270 4.602 4.340 -0.014 0.000 0.271 52 R C 0.039 176.139 176.300 -0.333 0.000 1.129 52 R CA -0.461 55.167 56.100 -0.787 0.000 1.200 52 R CB 0.413 30.222 30.300 -0.817 0.000 1.146 52 R HN 0.732 nan 8.270 nan 0.000 0.581 53 N N -0.266 118.228 118.700 -0.344 0.000 2.366 53 N HA 0.012 4.744 4.740 -0.014 0.000 0.277 53 N C 0.545 175.818 175.510 -0.395 0.000 1.275 53 N CA -0.732 52.262 53.050 -0.094 0.000 0.964 53 N CB 0.751 39.263 38.487 0.041 0.000 1.167 53 N HN 0.427 nan 8.380 nan 0.000 0.568 54 K N -0.377 119.746 120.400 -0.463 0.000 2.057 54 K HA -0.168 4.144 4.320 -0.014 0.000 0.207 54 K C 2.040 178.352 176.600 -0.481 0.000 1.049 54 K CA 1.413 57.193 56.287 -0.844 0.000 0.931 54 K CB -0.485 31.825 32.500 -0.317 0.000 0.714 54 K HN 0.656 nan 8.250 nan 0.000 0.440 55 A N 1.024 123.694 122.820 -0.250 0.000 2.024 55 A HA -0.126 4.185 4.320 -0.014 0.000 0.220 55 A C 1.495 178.992 177.584 -0.146 0.000 1.164 55 A CA 1.415 53.361 52.037 -0.151 0.000 0.643 55 A CB -0.133 18.818 19.000 -0.082 0.000 0.806 55 A HN 0.179 nan 8.150 nan 0.000 0.451 56 K N -1.477 118.811 120.400 -0.186 0.000 2.399 56 K HA 0.232 4.544 4.320 -0.014 0.000 0.204 56 K C 0.906 177.392 176.600 -0.190 0.000 1.023 56 K CA 0.590 56.786 56.287 -0.152 0.000 1.127 56 K CB 0.159 32.573 32.500 -0.143 0.000 0.856 56 K HN 0.698 nan 8.250 nan 0.000 0.514 57 G N 1.626 110.247 108.800 -0.299 0.000 2.160 57 G HA2 -0.327 3.625 3.960 -0.014 0.000 0.251 57 G HA3 -0.327 3.625 3.960 -0.014 0.000 0.251 57 G C -0.154 174.671 174.900 -0.124 0.000 1.008 57 G CA 0.216 45.169 45.100 -0.246 0.000 0.724 57 G HN 0.295 nan 8.290 nan 0.000 0.514 58 Y N -1.533 118.720 120.300 -0.078 0.000 3.825 58 Y HA -0.276 4.266 4.550 -0.014 0.000 0.221 58 Y C 1.668 177.528 175.900 -0.067 0.000 1.195 58 Y CA 1.517 59.569 58.100 -0.080 0.000 1.699 58 Y CB -2.843 35.602 38.460 -0.025 0.000 1.531 58 Y HN 1.146 nan 8.280 nan 0.000 0.640 59 T N -3.163 111.398 114.554 0.013 0.000 2.828 59 T HA 0.652 4.993 4.350 -0.014 0.000 0.290 59 T C 0.567 175.255 174.700 -0.020 0.000 1.019 59 T CA -0.083 62.024 62.100 0.012 0.000 1.031 59 T CB 2.232 71.096 68.868 -0.008 0.000 1.001 59 T HN 0.200 nan 8.240 nan 0.000 0.531 60 T N 1.390 115.946 114.554 0.003 0.000 2.942 60 T HA 0.598 4.940 4.350 -0.014 0.000 0.289 60 T C -0.857 173.817 174.700 -0.045 0.000 1.044 60 T CA -0.811 61.251 62.100 -0.063 0.000 1.023 60 T CB 1.567 70.375 68.868 -0.100 0.000 1.123 60 T HN 0.662 nan 8.240 nan 0.000 0.512 61 E N 0.662 120.804 120.200 -0.097 0.000 2.340 61 E HA 0.480 4.822 4.350 -0.014 0.000 0.273 61 E C -1.591 174.961 176.600 -0.080 0.000 0.891 61 E CA -0.555 55.894 56.400 0.082 0.000 0.757 61 E CB 2.369 32.259 29.700 0.317 0.000 1.231 61 E HN 0.562 nan 8.360 nan 0.000 0.439 62 Y N -0.411 120.047 120.300 0.263 0.000 2.512 62 Y HA 0.240 4.782 4.550 -0.014 0.000 0.348 62 Y C 0.491 176.443 175.900 0.087 0.000 0.990 62 Y CA -0.770 57.344 58.100 0.023 0.000 1.033 62 Y CB 2.219 40.683 38.460 0.005 0.000 1.259 62 Y HN 0.310 nan 8.280 nan 0.000 0.461 63 S N 1.389 117.087 115.700 -0.002 0.000 2.516 63 S HA 0.325 4.787 4.470 -0.014 0.000 0.282 63 S C 1.076 175.731 174.600 0.091 0.000 1.286 63 S CA 0.140 58.433 58.200 0.155 0.000 1.066 63 S CB 0.438 63.661 63.200 0.039 0.000 0.884 63 S HN 0.864 nan 8.310 nan 0.000 0.491 64 A N 4.336 127.226 122.820 0.117 0.000 2.172 64 A HA -0.013 4.299 4.320 -0.014 0.000 0.216 64 A C 2.284 179.865 177.584 -0.006 0.000 1.154 64 A CA 1.475 53.540 52.037 0.046 0.000 0.701 64 A CB -0.963 18.075 19.000 0.063 0.000 0.789 64 A HN 1.164 nan 8.150 nan 0.000 0.465 65 S N 0.282 115.985 115.700 0.005 0.000 2.400 65 S HA -0.162 4.300 4.470 -0.014 0.000 0.232 65 S C 1.478 176.018 174.600 -0.100 0.000 1.025 65 S CA 1.561 59.748 58.200 -0.021 0.000 0.993 65 S CB -1.211 61.999 63.200 0.016 0.000 0.808 65 S HN 1.066 nan 8.310 nan 0.000 0.478 66 V N -2.302 117.493 119.914 -0.198 0.000 3.633 66 V HA 0.409 4.521 4.120 -0.014 0.000 0.283 66 V C 0.459 176.360 176.094 -0.322 0.000 1.305 66 V CA -0.317 61.756 62.300 -0.380 0.000 1.153 66 V CB -1.234 30.073 31.823 -0.860 0.000 0.950 66 V HN 0.402 nan 8.190 nan 0.000 0.432 67 K N 0.918 121.203 120.400 -0.191 0.000 3.096 67 K HA -0.221 4.090 4.320 -0.014 0.000 0.266 67 K C 1.159 177.660 176.600 -0.166 0.000 1.043 67 K CA 0.671 56.874 56.287 -0.140 0.000 0.758 67 K CB -2.019 30.417 32.500 -0.108 0.000 1.260 67 K HN 1.396 nan 8.250 nan 0.000 0.481 68 G N 0.085 108.756 108.800 -0.214 0.000 2.189 68 G HA2 -0.396 3.555 3.960 -0.014 0.000 0.267 68 G HA3 -0.396 3.555 3.960 -0.014 0.000 0.267 68 G C 0.844 175.599 174.900 -0.241 0.000 0.975 68 G CA 0.811 45.761 45.100 -0.251 0.000 0.644 68 G HN 0.511 nan 8.290 nan 0.000 0.537 69 R N -1.138 119.208 120.500 -0.255 0.000 2.235 69 R HA 0.198 4.529 4.340 -0.014 0.000 0.213 69 R C 0.241 176.624 176.300 0.139 0.000 1.059 69 R CA 0.611 56.645 56.100 -0.110 0.000 0.997 69 R CB 0.019 30.237 30.300 -0.136 0.000 0.884 69 R HN 0.336 nan 8.270 nan 0.000 0.462 70 F N -0.406 119.458 119.950 -0.143 0.000 2.492 70 F HA 0.374 4.893 4.527 -0.014 0.000 0.327 70 F C 0.313 176.043 175.800 -0.116 0.000 1.079 70 F CA -1.458 56.476 58.000 -0.109 0.000 0.967 70 F CB 1.883 40.849 39.000 -0.055 0.000 1.169 70 F HN -0.368 nan 8.300 nan 0.000 0.472 71 T N 4.035 118.688 114.554 0.165 0.000 2.841 71 T HA 0.496 4.838 4.350 -0.014 0.000 0.285 71 T C -0.500 174.363 174.700 0.271 0.000 0.991 71 T CA -0.392 61.830 62.100 0.204 0.000 0.966 71 T CB 1.505 70.427 68.868 0.089 0.000 0.962 71 T HN 0.499 nan 8.240 nan 0.000 0.438 72 I N 3.623 124.447 120.570 0.422 0.000 2.428 72 I HA 0.674 4.835 4.170 -0.014 0.000 0.296 72 I C -0.085 176.195 176.117 0.270 0.000 0.985 72 I CA 0.051 61.548 61.300 0.328 0.000 1.260 72 I CB 0.809 38.988 38.000 0.298 0.000 1.389 72 I HN 0.808 nan 8.210 nan 0.000 0.484 73 S N 7.056 122.931 115.700 0.292 0.000 2.596 73 S HA 0.688 5.150 4.470 -0.014 0.000 0.270 73 S C -1.150 173.633 174.600 0.305 0.000 1.155 73 S CA -1.071 57.271 58.200 0.236 0.000 0.827 73 S CB 2.087 65.391 63.200 0.174 0.000 1.130 73 S HN 0.835 nan 8.310 nan 0.000 0.467 74 R N 0.464 121.097 120.500 0.222 0.000 2.673 74 R HA 0.575 4.907 4.340 -0.014 0.000 0.281 74 R C -2.151 174.276 176.300 0.211 0.000 0.991 74 R CA -0.555 55.712 56.100 0.279 0.000 0.896 74 R CB 1.672 32.093 30.300 0.202 0.000 1.201 74 R HN 0.640 nan 8.270 nan 0.000 0.457 75 D N 2.335 122.891 120.400 0.259 0.000 2.454 75 D HA 0.191 4.823 4.640 -0.014 0.000 0.225 75 D C -0.102 176.250 176.300 0.086 0.000 1.081 75 D CA -0.462 53.627 54.000 0.148 0.000 0.864 75 D CB 0.953 41.875 40.800 0.203 0.000 1.040 75 D HN 0.482 nan 8.370 nan 0.000 0.517 76 N N 1.452 120.211 118.700 0.098 0.000 2.216 76 N HA -0.109 4.622 4.740 -0.014 0.000 0.183 76 N C 1.454 177.003 175.510 0.065 0.000 1.017 76 N CA 0.590 53.748 53.050 0.179 0.000 0.861 76 N CB 0.178 38.721 38.487 0.094 0.000 0.986 76 N HN 0.283 nan 8.380 nan 0.000 0.428 77 S N 1.057 116.767 115.700 0.016 0.000 2.382 77 S HA -0.051 4.411 4.470 -0.014 0.000 0.228 77 S C 1.574 176.131 174.600 -0.071 0.000 1.027 77 S CA 0.958 59.151 58.200 -0.011 0.000 0.991 77 S CB 0.014 63.212 63.200 -0.002 0.000 0.823 77 S HN 0.346 nan 8.310 nan 0.000 0.469 78 Q N 0.439 120.172 119.800 -0.111 0.000 2.356 78 Q HA 0.307 4.638 4.340 -0.014 0.000 0.205 78 Q C 0.200 175.997 176.000 -0.337 0.000 0.901 78 Q CA 0.046 55.752 55.803 -0.162 0.000 0.938 78 Q CB 0.139 28.820 28.738 -0.096 0.000 1.081 78 Q HN 0.412 nan 8.270 nan 0.000 0.517 79 S N 0.796 116.155 115.700 -0.567 0.000 3.706 79 S HA -0.125 4.337 4.470 -0.014 0.000 0.363 79 S C -0.061 173.852 174.600 -1.144 0.000 0.999 79 S CA 0.357 57.779 58.200 -1.297 0.000 1.143 79 S CB -1.165 61.522 63.200 -0.856 0.000 0.902 79 S HN 0.298 nan 8.310 nan 0.000 0.476 80 I N 1.036 121.141 120.570 -0.776 0.000 2.465 80 I HA 0.532 4.694 4.170 -0.014 0.000 0.291 80 I C 0.024 176.013 176.117 -0.212 0.000 1.014 80 I CA -0.783 60.242 61.300 -0.459 0.000 1.093 80 I CB 1.591 39.354 38.000 -0.395 0.000 1.267 80 I HN 0.269 nan 8.210 nan 0.000 0.431 81 L N 7.218 128.391 121.223 -0.084 0.000 2.322 81 L HA 0.528 4.860 4.340 -0.014 0.000 0.279 81 L C -1.358 175.559 176.870 0.078 0.000 1.036 81 L CA -0.013 54.920 54.840 0.156 0.000 0.807 81 L CB 1.112 43.272 42.059 0.169 0.000 1.226 81 L HN 0.313 nan 8.230 nan 0.000 0.433 82 Y N 4.376 124.920 120.300 0.407 0.000 2.524 82 Y HA 0.660 5.203 4.550 -0.013 0.000 0.344 82 Y C -0.840 175.208 175.900 0.247 0.000 1.012 82 Y CA -0.723 57.558 58.100 0.302 0.000 1.068 82 Y CB 2.000 40.534 38.460 0.123 0.000 1.249 82 Y HN 0.469 nan 8.280 nan 0.000 0.468 83 L N 2.979 124.161 121.223 -0.068 0.000 2.372 83 L HA 0.481 4.813 4.340 -0.014 0.000 0.273 83 L C -1.024 175.640 176.870 -0.344 0.000 0.989 83 L CA -0.655 53.904 54.840 -0.469 0.000 0.841 83 L CB 1.417 42.609 42.059 -1.444 0.000 1.225 83 L HN 0.641 nan 8.230 nan 0.000 0.414 84 Q N 4.813 124.512 119.800 -0.169 0.000 2.274 84 Q HA 0.595 4.927 4.340 -0.014 0.000 0.256 84 Q C -1.376 174.510 176.000 -0.190 0.000 0.927 84 Q CA 0.311 56.020 55.803 -0.158 0.000 0.939 84 Q CB 1.185 29.881 28.738 -0.070 0.000 1.201 84 Q HN 0.666 nan 8.270 nan 0.000 0.426 85 M N 4.064 123.507 119.600 -0.261 0.000 2.078 85 M HA 0.418 4.889 4.480 -0.014 0.000 0.320 85 M C -0.933 175.345 176.300 -0.037 0.000 0.969 85 M CA -0.383 54.766 55.300 -0.252 0.000 0.929 85 M CB 1.421 33.626 32.600 -0.659 0.000 1.504 85 M HN 0.577 nan 8.290 nan 0.000 0.419 86 N N 1.236 119.998 118.700 0.103 0.000 2.489 86 N HA 0.708 5.440 4.740 -0.014 0.000 0.284 86 N C 0.014 175.570 175.510 0.077 0.000 1.158 86 N CA -0.372 52.710 53.050 0.053 0.000 0.965 86 N CB 1.361 39.866 38.487 0.030 0.000 1.195 86 N HN 0.828 nan 8.380 nan 0.000 0.506 87 A N 0.483 123.323 122.820 0.035 0.000 2.610 87 A HA -0.203 4.109 4.320 -0.014 0.000 0.299 87 A C -0.088 177.530 177.584 0.055 0.000 1.487 87 A CA 0.226 52.281 52.037 0.030 0.000 0.743 87 A CB -2.214 16.794 19.000 0.014 0.000 1.070 87 A HN 0.545 nan 8.150 nan 0.000 0.439 88 L N 0.178 121.434 121.223 0.054 0.000 2.483 88 L HA 0.378 4.710 4.340 -0.014 0.000 0.276 88 L C 1.259 178.167 176.870 0.062 0.000 1.213 88 L CA 0.783 55.666 54.840 0.072 0.000 0.843 88 L CB 0.324 42.401 42.059 0.029 0.000 1.107 88 L HN 0.798 nan 8.230 nan 0.000 0.487 89 R N 2.015 122.564 120.500 0.083 0.000 2.836 89 R HA 0.670 5.002 4.340 -0.014 0.000 0.269 89 R C 0.280 176.629 176.300 0.082 0.000 1.010 89 R CA -0.341 55.799 56.100 0.067 0.000 0.930 89 R CB 1.355 31.688 30.300 0.056 0.000 1.218 89 R HN 0.492 nan 8.270 nan 0.000 0.473 90 A N 1.095 123.956 122.820 0.069 0.000 1.940 90 A HA -0.199 4.113 4.320 -0.014 0.000 0.219 90 A C 1.475 179.117 177.584 0.097 0.000 1.176 90 A CA 1.897 53.982 52.037 0.080 0.000 0.631 90 A CB -0.659 18.378 19.000 0.061 0.000 0.814 90 A HN 0.858 nan 8.150 nan 0.000 0.446 91 E N 0.569 120.823 120.200 0.089 0.000 2.409 91 E HA -0.097 4.245 4.350 -0.014 0.000 0.198 91 E C 0.868 177.550 176.600 0.137 0.000 1.024 91 E CA 0.933 57.390 56.400 0.096 0.000 0.861 91 E CB -0.142 29.600 29.700 0.071 0.000 0.788 91 E HN 0.558 nan 8.360 nan 0.000 0.521 92 D N 0.161 120.667 120.400 0.177 0.000 2.363 92 D HA -0.007 4.625 4.640 -0.014 0.000 0.220 92 D C -0.088 176.385 176.300 0.289 0.000 0.994 92 D CA 0.359 54.528 54.000 0.282 0.000 0.890 92 D CB -0.014 40.969 40.800 0.305 0.000 0.906 92 D HN -0.033 nan 8.370 nan 0.000 0.530 93 S N 0.547 116.366 115.700 0.199 0.000 2.525 93 S HA 0.426 4.887 4.470 -0.014 0.000 0.285 93 S C 0.349 175.061 174.600 0.187 0.000 1.283 93 S CA -0.207 58.107 58.200 0.189 0.000 1.072 93 S CB 0.973 64.266 63.200 0.154 0.000 0.867 93 S HN 0.365 nan 8.310 nan 0.000 0.492 94 A N 3.247 126.199 122.820 0.220 0.000 2.522 94 A HA 0.532 4.844 4.320 -0.014 0.000 0.291 94 A C -1.298 176.352 177.584 0.110 0.000 1.039 94 A CA -0.903 51.192 52.037 0.098 0.000 0.643 94 A CB 0.455 19.403 19.000 -0.086 0.000 1.310 94 A HN 0.637 nan 8.150 nan 0.000 0.436 95 I N 0.978 121.532 120.570 -0.028 0.000 2.395 95 I HA 0.346 4.508 4.170 -0.014 0.000 0.289 95 I C -1.089 174.855 176.117 -0.288 0.000 1.023 95 I CA -0.102 61.121 61.300 -0.129 0.000 1.350 95 I CB 0.686 38.538 38.000 -0.246 0.000 1.409 95 I HN 0.547 nan 8.210 nan 0.000 0.507 96 Y N 5.871 126.029 120.300 -0.237 0.000 2.328 96 Y HA 0.445 4.987 4.550 -0.013 0.000 0.337 96 Y C -0.633 175.266 175.900 -0.001 0.000 0.966 96 Y CA -0.470 57.611 58.100 -0.031 0.000 1.136 96 Y CB 1.022 39.478 38.460 -0.006 0.000 1.170 96 Y HN 0.318 nan 8.280 nan 0.000 0.470 97 Y N 1.891 122.437 120.300 0.410 0.000 2.409 97 Y HA 0.514 5.055 4.550 -0.014 0.000 0.339 97 Y C 0.216 176.145 175.900 0.049 0.000 1.033 97 Y CA -1.209 57.060 58.100 0.282 0.000 1.094 97 Y CB 1.441 40.111 38.460 0.350 0.000 1.210 97 Y HN 0.706 nan 8.280 nan 0.000 0.456 98 c N 2.207 120.737 118.600 -0.115 0.000 2.365 98 c HA 0.997 5.559 4.570 -0.014 0.000 0.349 98 c C -0.278 173.601 174.090 -0.351 0.000 1.191 98 c CA -0.258 55.708 56.329 -0.606 0.000 2.114 98 c CB -0.055 41.826 42.510 -1.049 0.000 2.367 98 c HN 1.012 nan 8.230 nan 0.000 0.530 99 A N 4.333 126.884 122.820 -0.447 0.000 2.572 99 A HA 0.868 5.180 4.320 -0.014 0.000 0.295 99 A C -1.037 176.438 177.584 -0.181 0.000 1.072 99 A CA -0.626 51.148 52.037 -0.438 0.000 0.691 99 A CB 1.362 19.749 19.000 -1.023 0.000 1.291 99 A HN 1.075 nan 8.150 nan 0.000 0.404 100 R N 1.100 121.538 120.500 -0.103 0.000 2.740 100 R HA 0.369 4.701 4.340 -0.014 0.000 0.282 100 R C -0.909 175.388 176.300 -0.003 0.000 0.969 100 R CA -0.481 55.584 56.100 -0.058 0.000 0.918 100 R CB 1.367 31.498 30.300 -0.283 0.000 1.175 100 R HN 1.036 nan 8.270 nan 0.000 0.464 101 D N 1.995 122.420 120.400 0.042 0.000 2.398 101 D HA -0.073 4.559 4.640 -0.014 0.000 0.247 101 D C 0.280 176.592 176.300 0.020 0.000 1.227 101 D CA -0.325 53.664 54.000 -0.018 0.000 0.980 101 D CB 0.685 41.435 40.800 -0.083 0.000 1.106 101 D HN 0.646 nan 8.370 nan 0.000 0.493 102 N N -1.147 117.531 118.700 -0.036 0.000 2.336 102 N HA 0.056 4.788 4.740 -0.014 0.000 0.189 102 N C 1.378 176.933 175.510 0.074 0.000 1.113 102 N CA 0.577 53.628 53.050 0.003 0.000 0.858 102 N CB 0.209 38.656 38.487 -0.067 0.000 0.970 102 N HN 0.836 nan 8.380 nan 0.000 0.471 103 G N -1.398 107.460 108.800 0.098 0.000 2.195 103 G HA2 -0.244 3.708 3.960 -0.014 0.000 0.246 103 G HA3 -0.244 3.708 3.960 -0.014 0.000 0.246 103 G C 0.672 175.526 174.900 -0.076 0.000 0.984 103 G CA 0.485 45.617 45.100 0.052 0.000 0.633 103 G HN 0.873 nan 8.290 nan 0.000 0.525 104 A N -0.341 122.419 122.820 -0.100 0.000 1.948 104 A HA 0.840 5.152 4.320 -0.014 0.000 0.197 104 A C 1.396 178.879 177.584 -0.168 0.000 1.911 104 A CA 1.206 53.172 52.037 -0.118 0.000 1.011 104 A CB -0.365 18.585 19.000 -0.082 0.000 1.119 104 A HN 1.969 nan 8.150 nan 0.000 0.621 105 A N 0.951 123.668 122.820 -0.171 0.000 2.539 105 A HA 0.491 4.803 4.320 -0.014 0.000 0.306 105 A C 0.677 178.084 177.584 -0.295 0.000 1.392 105 A CA -0.546 51.364 52.037 -0.211 0.000 1.060 105 A CB -0.155 18.734 19.000 -0.186 0.000 1.134 105 A HN 0.324 nan 8.150 nan 0.000 0.542 106 R N 2.163 122.428 120.500 -0.390 0.000 2.280 106 R HA -0.016 4.316 4.340 -0.014 0.000 0.207 106 R C 1.177 177.197 176.300 -0.468 0.000 1.043 106 R CA 1.163 56.886 56.100 -0.628 0.000 1.006 106 R CB -0.392 29.222 30.300 -1.144 0.000 0.885 106 R HN 0.707 nan 8.270 nan 0.000 0.467 107 A N 0.872 123.468 122.820 -0.374 0.000 2.545 107 A HA 0.143 4.455 4.320 -0.014 0.000 0.277 107 A C 0.454 177.614 177.584 -0.706 0.000 1.301 107 A CA -0.214 51.576 52.037 -0.411 0.000 0.935 107 A CB -0.054 18.753 19.000 -0.321 0.000 1.093 107 A HN 0.226 nan 8.150 nan 0.000 0.519 108 T N -3.627 110.521 114.554 -0.677 0.000 2.949 108 T HA 0.722 5.064 4.350 -0.014 0.000 0.287 108 T C -0.700 173.494 174.700 -0.844 0.000 1.034 108 T CA -0.646 60.970 62.100 -0.806 0.000 1.018 108 T CB 0.989 69.626 68.868 -0.385 0.000 1.135 108 T HN 0.092 nan 8.240 nan 0.000 0.532 109 F N 0.715 120.606 119.950 -0.098 0.000 2.451 109 F HA 0.665 5.183 4.527 -0.015 0.000 0.367 109 F C 1.165 176.921 175.800 -0.074 0.000 1.100 109 F CA -1.531 56.336 58.000 -0.220 0.000 1.171 109 F CB 0.312 38.993 39.000 -0.531 0.000 1.405 109 F HN 0.866 nan 8.300 nan 0.000 0.482 110 A N 1.575 124.381 122.820 -0.024 0.000 1.968 110 A HA 0.047 4.359 4.320 -0.014 0.000 0.217 110 A C -0.163 177.173 177.584 -0.414 0.000 1.169 110 A CA 1.252 53.168 52.037 -0.202 0.000 0.638 110 A CB -0.279 18.563 19.000 -0.263 0.000 0.812 110 A HN 0.513 nan 8.150 nan 0.000 0.446 111 Y N -2.680 117.645 120.300 0.041 0.000 2.406 111 Y HA 0.510 5.052 4.550 -0.013 0.000 0.340 111 Y C -1.019 174.921 175.900 0.066 0.000 0.975 111 Y CA -1.035 57.111 58.100 0.077 0.000 1.056 111 Y CB 1.318 39.717 38.460 -0.103 0.000 1.210 111 Y HN 0.274 nan 8.280 nan 0.000 0.448 112 W N 0.781 122.137 121.300 0.092 0.000 2.864 112 W HA 0.735 5.390 4.660 -0.009 0.000 0.343 112 W C 0.303 176.876 176.519 0.090 0.000 1.109 112 W CA -1.408 55.964 57.345 0.045 0.000 1.192 112 W CB 1.255 30.683 29.460 -0.053 0.000 1.426 112 W HN 0.690 nan 8.180 nan 0.000 0.529 113 G N 0.175 109.191 108.800 0.361 0.000 2.563 113 G HA2 0.331 4.283 3.960 -0.014 0.000 0.283 113 G HA3 0.331 4.283 3.960 -0.014 0.000 0.283 113 G C 0.451 175.579 174.900 0.380 0.000 1.309 113 G CA -0.373 44.904 45.100 0.295 0.000 1.022 113 G HN 0.627 nan 8.290 nan 0.000 0.501 114 Q N -1.337 118.623 119.800 0.266 0.000 2.378 114 Q HA 0.382 4.714 4.340 -0.014 0.000 0.205 114 Q C 1.038 177.186 176.000 0.246 0.000 0.954 114 Q CA 0.640 56.593 55.803 0.250 0.000 0.901 114 Q CB 0.011 28.830 28.738 0.135 0.000 0.981 114 Q HN 1.506 nan 8.270 nan 0.000 0.483 115 G N -0.385 108.512 108.800 0.163 0.000 2.699 115 G HA2 -0.136 3.815 3.960 -0.014 0.000 0.686 115 G HA3 -0.136 3.815 3.960 -0.014 0.000 0.686 115 G C -0.884 173.990 174.900 -0.042 0.000 1.301 115 G CA -0.311 44.719 45.100 -0.117 0.000 0.816 115 G HN 0.301 nan 8.290 nan 0.000 0.595 116 T N -0.314 114.221 114.554 -0.032 0.000 2.861 116 T HA 0.576 4.918 4.350 -0.014 0.000 0.287 116 T C -0.431 174.274 174.700 0.007 0.000 1.003 116 T CA -0.378 61.726 62.100 0.006 0.000 0.977 116 T CB 1.211 70.102 68.868 0.040 0.000 0.996 116 T HN 1.490 nan 8.240 nan 0.000 0.448 117 L N 6.569 127.788 121.223 -0.007 0.000 2.281 117 L HA 0.668 5.000 4.340 -0.014 0.000 0.285 117 L C -0.861 176.015 176.870 0.009 0.000 1.074 117 L CA -0.061 54.786 54.840 0.012 0.000 0.817 117 L CB 0.808 42.858 42.059 -0.017 0.000 1.168 117 L HN 0.450 nan 8.230 nan 0.000 0.434 118 V N 4.051 124.001 119.914 0.060 0.000 2.398 118 V HA 0.562 4.673 4.120 -0.014 0.000 0.286 118 V C 0.007 176.133 176.094 0.054 0.000 1.026 118 V CA -0.362 61.932 62.300 -0.010 0.000 0.868 118 V CB 1.739 33.468 31.823 -0.157 0.000 0.982 118 V HN 0.889 nan 8.190 nan 0.000 0.443 119 T N 1.950 116.524 114.554 0.033 0.000 2.815 119 T HA 0.696 5.038 4.350 -0.014 0.000 0.289 119 T C -0.808 173.954 174.700 0.104 0.000 1.000 119 T CA -0.666 61.483 62.100 0.083 0.000 0.958 119 T CB 1.341 70.238 68.868 0.048 0.000 0.944 119 T HN 0.234 nan 8.240 nan 0.000 0.442 120 V N 4.006 123.994 119.914 0.123 0.000 2.357 120 V HA 0.818 4.930 4.120 -0.014 0.000 0.284 120 V C 0.045 176.221 176.094 0.137 0.000 1.018 120 V CA -0.403 61.962 62.300 0.108 0.000 0.841 120 V CB 0.710 32.583 31.823 0.082 0.000 0.991 120 V HN 1.274 nan 8.190 nan 0.000 0.437 121 S N 3.328 119.110 115.700 0.136 0.000 2.587 121 S HA 0.698 5.160 4.470 -0.014 0.000 0.269 121 S C 0.251 174.871 174.600 0.033 0.000 1.154 121 S CA -0.032 58.233 58.200 0.107 0.000 0.824 121 S CB 1.775 65.119 63.200 0.241 0.000 1.118 121 S HN 0.940 nan 8.310 nan 0.000 0.462 122 A N 0.496 123.287 122.820 -0.047 0.000 2.072 122 A HA 0.681 4.993 4.320 -0.014 0.000 0.216 122 A C 1.294 178.785 177.584 -0.154 0.000 1.156 122 A CA 0.761 52.752 52.037 -0.077 0.000 0.701 122 A CB -1.034 17.918 19.000 -0.080 0.000 0.816 122 A HN 1.637 nan 8.150 nan 0.000 0.458 123 A N 0.595 123.209 122.820 -0.342 0.000 2.425 123 A HA 0.491 4.803 4.320 -0.014 0.000 0.242 123 A C 0.074 177.472 177.584 -0.311 0.000 1.077 123 A CA -0.141 51.542 52.037 -0.591 0.000 0.781 123 A CB 0.253 18.366 19.000 -1.477 0.000 1.020 123 A HN 0.232 nan 8.150 nan 0.000 0.494 124 K N 0.962 121.268 120.400 -0.156 0.000 2.118 124 K HA 0.406 4.718 4.320 -0.014 0.000 0.254 124 K C -0.195 176.535 176.600 0.216 0.000 0.961 124 K CA -0.483 55.838 56.287 0.056 0.000 0.876 124 K CB 0.888 33.403 32.500 0.025 0.000 1.077 124 K HN 0.652 nan 8.250 nan 0.000 0.440 125 T N 2.314 117.007 114.554 0.232 0.000 2.822 125 T HA 0.097 4.439 4.350 -0.014 0.000 0.288 125 T C -0.147 174.678 174.700 0.209 0.000 0.991 125 T CA 0.609 62.852 62.100 0.239 0.000 1.176 125 T CB -0.175 68.763 68.868 0.116 0.000 0.951 125 T HN 0.369 nan 8.240 nan 0.000 0.526 126 T N 6.480 121.219 114.554 0.309 0.000 2.971 126 T HA 0.454 4.796 4.350 -0.014 0.000 0.304 126 T C -2.661 172.264 174.700 0.376 0.000 1.038 126 T CA -1.200 61.060 62.100 0.267 0.000 1.007 126 T CB 2.217 71.226 68.868 0.235 0.000 1.055 126 T HN 0.271 nan 8.240 nan 0.000 0.451 127 P HA 0.347 nan 4.420 nan 0.000 0.277 127 P C -2.751 174.674 177.300 0.208 0.000 1.240 127 P CA -1.773 61.514 63.100 0.311 0.000 0.798 127 P CB -0.168 31.627 31.700 0.158 0.000 0.979 128 P HA 0.127 nan 4.420 nan 0.000 0.277 128 P C -0.452 176.829 177.300 -0.031 0.000 1.240 128 P CA -0.077 63.055 63.100 0.053 0.000 0.798 128 P CB 0.549 32.175 31.700 -0.122 0.000 0.979 129 S N 0.625 116.277 115.700 -0.079 0.000 2.525 129 S HA 0.373 4.835 4.470 -0.014 0.000 0.278 129 S C -0.021 174.281 174.600 -0.496 0.000 1.234 129 S CA -0.539 57.482 58.200 -0.298 0.000 1.058 129 S CB 0.568 63.592 63.200 -0.294 0.000 0.983 129 S HN 0.212 nan 8.310 nan 0.000 0.495 130 V N 4.396 123.973 119.914 -0.561 0.000 2.409 130 V HA 0.436 4.548 4.120 -0.014 0.000 0.291 130 V C -1.438 174.369 176.094 -0.478 0.000 1.020 130 V CA -0.702 61.338 62.300 -0.433 0.000 0.848 130 V CB 0.769 32.455 31.823 -0.229 0.000 0.990 130 V HN 0.778 nan 8.190 nan 0.000 0.430 131 Y N 5.877 126.192 120.300 0.026 0.000 2.364 131 Y HA 0.576 5.118 4.550 -0.014 0.000 0.340 131 Y C -2.208 173.720 175.900 0.048 0.000 0.975 131 Y CA -3.241 54.880 58.100 0.036 0.000 1.089 131 Y CB 1.933 40.416 38.460 0.039 0.000 1.192 131 Y HN 0.416 nan 8.280 nan 0.000 0.454 132 P HA 0.278 nan 4.420 nan 0.000 0.279 132 P C -1.025 176.373 177.300 0.163 0.000 1.239 132 P CA -0.179 63.024 63.100 0.171 0.000 0.789 132 P CB 1.488 33.285 31.700 0.162 0.000 0.933 133 L N 2.342 123.657 121.223 0.153 0.000 2.345 133 L HA 0.725 5.057 4.340 -0.014 0.000 0.274 133 L C 0.077 176.987 176.870 0.067 0.000 0.999 133 L CA -0.519 54.383 54.840 0.104 0.000 0.849 133 L CB 1.495 43.611 42.059 0.094 0.000 1.220 133 L HN 0.419 nan 8.230 nan 0.000 0.422 134 A N 4.366 127.228 122.820 0.069 0.000 2.539 134 A HA 0.974 5.286 4.320 -0.014 0.000 0.296 134 A C -2.727 174.901 177.584 0.073 0.000 1.073 134 A CA -1.249 50.815 52.037 0.046 0.000 0.700 134 A CB 1.605 20.724 19.000 0.198 0.000 1.296 134 A HN 0.399 nan 8.150 nan 0.000 0.405 135 P HA 0.475 nan 4.420 nan 0.000 0.272 135 P C 0.515 177.910 177.300 0.159 0.000 1.223 135 P CA 0.644 63.804 63.100 0.099 0.000 0.784 135 P CB 1.319 33.074 31.700 0.091 0.000 0.923 136 G N -0.441 108.422 108.800 0.104 0.000 4.251 136 G HA2 0.021 3.973 3.960 -0.014 0.000 0.147 136 G HA3 0.021 3.973 3.960 -0.014 0.000 0.147 136 G C -0.605 174.330 174.900 0.058 0.000 1.014 136 G CA -0.042 45.113 45.100 0.092 0.000 0.831 136 G HN 0.600 nan 8.290 nan 0.000 0.539 137 C N 1.701 121.028 119.300 0.045 0.000 2.316 137 C HA 0.857 5.309 4.460 -0.014 0.000 0.324 137 C C 1.085 176.088 174.990 0.023 0.000 1.226 137 C CA 0.071 59.108 59.018 0.030 0.000 1.450 137 C CB -0.092 27.663 27.740 0.025 0.000 2.123 137 C HN 1.453 nan 8.230 nan 0.000 0.454 138 G N 3.813 112.626 108.800 0.020 0.000 2.475 138 G HA2 -0.089 3.863 3.960 -0.014 0.000 0.223 138 G HA3 -0.089 3.863 3.960 -0.014 0.000 0.223 138 G C -0.641 174.270 174.900 0.020 0.000 1.201 138 G CA 0.122 45.231 45.100 0.016 0.000 0.962 138 G HN 0.799 nan 8.290 nan 0.000 0.586 139 D N 0.682 121.092 120.400 0.017 0.000 2.400 139 D HA 0.500 5.132 4.640 -0.014 0.000 0.238 139 D C 0.531 176.847 176.300 0.027 0.000 1.157 139 D CA 1.306 55.317 54.000 0.018 0.000 0.889 139 D CB 0.510 41.318 40.800 0.013 0.000 1.199 139 D HN 0.929 nan 8.370 nan 0.000 0.436 140 T N 0.354 114.926 114.554 0.031 0.000 3.176 140 T HA 0.498 4.839 4.350 -0.014 0.000 0.337 140 T C -0.331 174.390 174.700 0.036 0.000 0.957 140 T CA -0.946 61.180 62.100 0.042 0.000 1.092 140 T CB 0.692 69.597 68.868 0.062 0.000 1.018 140 T HN 0.452 nan 8.240 nan 0.000 0.473 141 T N -0.693 113.877 114.554 0.028 0.000 2.742 141 T HA 0.963 5.305 4.350 -0.014 0.000 0.282 141 T C 0.410 175.123 174.700 0.021 0.000 1.025 141 T CA -0.445 61.669 62.100 0.023 0.000 1.020 141 T CB 1.511 70.388 68.868 0.015 0.000 1.317 141 T HN 1.890 nan 8.240 nan 0.000 0.538 142 G N 0.144 108.954 108.800 0.016 0.000 2.699 142 G HA2 0.047 3.999 3.960 -0.014 0.000 0.686 142 G HA3 0.047 3.999 3.960 -0.014 0.000 0.686 142 G C 0.433 175.342 174.900 0.016 0.000 1.301 142 G CA 0.253 45.359 45.100 0.011 0.000 0.816 142 G HN 1.874 nan 8.290 nan 0.000 0.595 143 S N -1.225 114.481 115.700 0.010 0.000 2.593 143 S HA 0.542 5.004 4.470 -0.014 0.000 0.217 143 S C 0.910 175.516 174.600 0.009 0.000 0.966 143 S CA 1.137 59.344 58.200 0.013 0.000 0.914 143 S CB 0.327 63.532 63.200 0.009 0.000 0.776 143 S HN 1.337 nan 8.310 nan 0.000 0.523 144 S N 0.503 116.201 115.700 -0.003 0.000 2.536 144 S HA 0.689 5.151 4.470 -0.014 0.000 0.287 144 S C -0.984 173.591 174.600 -0.041 0.000 1.101 144 S CA -0.637 57.549 58.200 -0.024 0.000 0.950 144 S CB 2.115 65.293 63.200 -0.037 0.000 1.056 144 S HN 0.163 nan 8.310 nan 0.000 0.481 145 V N 2.385 122.252 119.914 -0.079 0.000 2.495 145 V HA 0.519 4.631 4.120 -0.014 0.000 0.298 145 V C -0.170 175.790 176.094 -0.223 0.000 1.031 145 V CA -0.524 61.698 62.300 -0.130 0.000 0.871 145 V CB 2.091 33.828 31.823 -0.143 0.000 0.988 145 V HN 0.913 nan 8.190 nan 0.000 0.432 146 T N 6.756 121.183 114.554 -0.211 0.000 2.767 146 T HA 0.690 5.032 4.350 -0.014 0.000 0.284 146 T C -0.325 174.205 174.700 -0.284 0.000 0.973 146 T CA -0.139 61.816 62.100 -0.241 0.000 0.996 146 T CB 0.567 69.332 68.868 -0.172 0.000 0.927 146 T HN 0.339 nan 8.240 nan 0.000 0.456 147 L N 1.938 122.949 121.223 -0.354 0.000 2.303 147 L HA 0.961 5.293 4.340 -0.014 0.000 0.266 147 L C 0.631 177.406 176.870 -0.158 0.000 1.011 147 L CA -0.943 53.715 54.840 -0.303 0.000 0.818 147 L CB 2.158 43.956 42.059 -0.434 0.000 1.326 147 L HN 0.793 nan 8.230 nan 0.000 0.435 148 G N -0.632 108.227 108.800 0.098 0.000 2.645 148 G HA2 0.582 4.534 3.960 -0.014 0.000 0.292 148 G HA3 0.582 4.534 3.960 -0.014 0.000 0.292 148 G C -2.192 172.963 174.900 0.425 0.000 1.415 148 G CA -0.349 44.944 45.100 0.321 0.000 0.785 148 G HN 0.590 nan 8.290 nan 0.000 0.483 149 c N -0.313 118.517 118.600 0.383 0.000 2.535 149 c HA 0.679 5.241 4.570 -0.014 0.000 0.319 149 c C -0.527 173.658 174.090 0.160 0.000 1.171 149 c CA -0.610 55.829 56.329 0.185 0.000 1.394 149 c CB 0.824 43.326 42.510 -0.013 0.000 1.990 149 c HN 0.781 nan 8.230 nan 0.000 0.466 150 L N 4.327 125.638 121.223 0.146 0.000 2.282 150 L HA 0.742 5.073 4.340 -0.014 0.000 0.288 150 L C -0.640 176.288 176.870 0.098 0.000 1.033 150 L CA 0.186 55.119 54.840 0.155 0.000 0.807 150 L CB 1.192 43.379 42.059 0.213 0.000 1.209 150 L HN 0.518 nan 8.230 nan 0.000 0.423 151 V N 5.850 125.823 119.914 0.097 0.000 2.304 151 V HA 0.472 4.584 4.120 -0.014 0.000 0.278 151 V C -0.149 176.058 176.094 0.188 0.000 1.018 151 V CA -0.672 61.661 62.300 0.055 0.000 0.814 151 V CB 0.974 32.796 31.823 -0.003 0.000 1.021 151 V HN 0.783 nan 8.190 nan 0.000 0.440 152 K N 3.048 123.536 120.400 0.147 0.000 2.316 152 K HA 0.671 4.983 4.320 -0.014 0.000 0.251 152 K C 0.676 177.384 176.600 0.180 0.000 0.934 152 K CA 0.154 56.553 56.287 0.185 0.000 0.802 152 K CB 1.818 34.446 32.500 0.213 0.000 1.171 152 K HN 0.873 nan 8.250 nan 0.000 0.426 153 G N 2.816 111.694 108.800 0.130 0.000 2.212 153 G HA2 -0.268 3.684 3.960 -0.014 0.000 0.255 153 G HA3 -0.268 3.684 3.960 -0.014 0.000 0.255 153 G C -0.728 174.264 174.900 0.154 0.000 1.062 153 G CA 0.855 46.012 45.100 0.095 0.000 0.815 153 G HN 0.646 nan 8.290 nan 0.000 0.497 154 Y N -2.021 118.344 120.300 0.108 0.000 2.534 154 Y HA 0.890 5.431 4.550 -0.014 0.000 0.329 154 Y C -0.393 175.710 175.900 0.339 0.000 1.154 154 Y CA -3.064 55.099 58.100 0.106 0.000 1.192 154 Y CB 1.412 39.740 38.460 -0.221 0.000 1.275 154 Y HN 0.352 nan 8.280 nan 0.000 0.491 155 F N 2.481 122.634 119.950 0.339 0.000 2.672 155 F HA 0.530 5.049 4.527 -0.013 0.000 0.311 155 F C -2.782 173.275 175.800 0.429 0.000 1.113 155 F CA -2.074 56.127 58.000 0.335 0.000 0.996 155 F CB 2.179 41.277 39.000 0.163 0.000 1.286 155 F HN 0.457 nan 8.300 nan 0.000 0.441 156 P HA 0.159 nan 4.420 nan 0.000 0.297 156 P C -0.815 176.417 177.300 -0.114 0.000 1.303 156 P CA -0.151 62.542 63.100 -0.677 0.000 0.753 156 P CB 0.751 32.163 31.700 -0.482 0.000 1.281 157 E N -0.653 119.344 120.200 -0.338 0.000 2.408 157 E HA 0.196 4.538 4.350 -0.014 0.000 0.259 157 E C 0.413 176.985 176.600 -0.046 0.000 1.110 157 E CA 0.235 56.493 56.400 -0.235 0.000 0.929 157 E CB 0.304 29.735 29.700 -0.447 0.000 0.971 157 E HN 0.452 nan 8.360 nan 0.000 0.438 158 S N -0.347 115.347 115.700 -0.010 0.000 2.726 158 S HA 0.662 5.124 4.470 -0.014 0.000 0.308 158 S C -0.331 174.215 174.600 -0.089 0.000 1.115 158 S CA -0.865 57.303 58.200 -0.054 0.000 0.965 158 S CB 1.465 64.623 63.200 -0.070 0.000 1.145 158 S HN 0.368 nan 8.310 nan 0.000 0.532 159 V N -1.690 118.091 119.914 -0.222 0.000 2.960 159 V HA 0.887 4.999 4.120 -0.014 0.000 0.315 159 V C -0.579 175.415 176.094 -0.166 0.000 1.087 159 V CA -0.529 61.596 62.300 -0.292 0.000 0.982 159 V CB 1.336 32.807 31.823 -0.586 0.000 1.039 159 V HN 0.964 nan 8.190 nan 0.000 0.437 160 T N 2.185 116.655 114.554 -0.140 0.000 2.841 160 T HA 0.689 5.031 4.350 -0.014 0.000 0.283 160 T C -0.650 173.975 174.700 -0.124 0.000 1.000 160 T CA -0.392 61.648 62.100 -0.100 0.000 0.977 160 T CB 1.622 70.449 68.868 -0.068 0.000 0.979 160 T HN 0.752 nan 8.240 nan 0.000 0.446 161 V N 3.227 123.077 119.914 -0.106 0.000 2.448 161 V HA 0.596 4.708 4.120 -0.014 0.000 0.295 161 V C -0.002 176.012 176.094 -0.133 0.000 1.025 161 V CA -0.649 61.550 62.300 -0.169 0.000 0.859 161 V CB 1.855 33.584 31.823 -0.157 0.000 0.988 161 V HN 0.986 nan 8.190 nan 0.000 0.431 162 T N 3.993 118.426 114.554 -0.201 0.000 2.841 162 T HA 0.467 4.809 4.350 -0.014 0.000 0.285 162 T C -1.012 173.599 174.700 -0.148 0.000 0.991 162 T CA -0.297 61.750 62.100 -0.088 0.000 0.966 162 T CB 0.830 69.665 68.868 -0.056 0.000 0.962 162 T HN 0.569 nan 8.240 nan 0.000 0.438 163 W N 3.285 124.581 121.300 -0.006 0.000 2.469 163 W HA 0.533 5.186 4.660 -0.012 0.000 0.320 163 W C 0.593 177.116 176.519 0.007 0.000 1.086 163 W CA -0.625 56.721 57.345 0.002 0.000 1.211 163 W CB 0.851 30.310 29.460 -0.001 0.000 1.298 163 W HN 0.579 nan 8.180 nan 0.000 0.525 164 N N 1.738 120.593 118.700 0.259 0.000 2.295 164 N HA 0.464 5.196 4.740 -0.014 0.000 0.293 164 N C 0.037 175.662 175.510 0.192 0.000 1.040 164 N CA 0.275 53.431 53.050 0.178 0.000 0.840 164 N CB 1.956 40.504 38.487 0.102 0.000 1.468 164 N HN 0.695 nan 8.380 nan 0.000 0.478 165 S N 2.817 118.613 115.700 0.160 0.000 3.973 165 S HA -0.114 4.348 4.470 -0.014 0.000 0.627 165 S C 0.913 175.564 174.600 0.085 0.000 2.126 165 S CA 1.201 59.471 58.200 0.116 0.000 4.069 165 S CB -2.342 60.922 63.200 0.106 0.000 0.220 165 S HN 2.305 nan 8.310 nan 0.000 0.739 166 G N 0.356 109.199 108.800 0.072 0.000 2.481 166 G HA2 0.018 3.969 3.960 -0.014 0.000 0.230 166 G HA3 0.018 3.969 3.960 -0.014 0.000 0.230 166 G C 0.896 175.821 174.900 0.041 0.000 1.210 166 G CA 1.414 46.545 45.100 0.051 0.000 0.936 166 G HN 2.042 nan 8.290 nan 0.000 0.583 167 S N -0.202 115.518 115.700 0.034 0.000 2.490 167 S HA -0.271 4.191 4.470 -0.014 0.000 0.291 167 S C 1.743 176.356 174.600 0.023 0.000 1.182 167 S CA 2.632 60.847 58.200 0.026 0.000 1.215 167 S CB -1.047 62.168 63.200 0.025 0.000 1.176 167 S HN 1.663 nan 8.310 nan 0.000 0.440 168 L N 0.433 121.672 121.223 0.027 0.000 2.525 168 L HA 0.222 4.554 4.340 -0.014 0.000 0.278 168 L C 1.042 177.918 176.870 0.009 0.000 1.218 168 L CA -0.050 54.801 54.840 0.019 0.000 0.878 168 L CB 0.501 42.575 42.059 0.024 0.000 1.127 168 L HN -0.053 nan 8.230 nan 0.000 0.492 169 S N 1.320 117.019 115.700 -0.001 0.000 2.461 169 S HA -0.032 4.430 4.470 -0.014 0.000 0.228 169 S C 0.792 175.377 174.600 -0.025 0.000 1.005 169 S CA 0.572 58.767 58.200 -0.009 0.000 0.942 169 S CB -0.371 62.823 63.200 -0.010 0.000 0.776 169 S HN 1.107 nan 8.310 nan 0.000 0.514 170 S N 0.713 116.389 115.700 -0.039 0.000 3.381 170 S HA -0.174 4.288 4.470 -0.014 0.000 0.636 170 S C -0.304 174.250 174.600 -0.077 0.000 2.614 170 S CA -0.043 58.111 58.200 -0.077 0.000 2.810 170 S CB -1.303 61.836 63.200 -0.102 0.000 0.331 170 S HN 1.172 nan 8.310 nan 0.000 1.788 171 S N -1.083 114.553 115.700 -0.107 0.000 2.652 171 S HA 0.610 5.072 4.470 -0.014 0.000 0.273 171 S C -0.612 173.956 174.600 -0.054 0.000 1.172 171 S CA -0.405 57.756 58.200 -0.065 0.000 1.009 171 S CB 0.958 64.149 63.200 -0.015 0.000 1.094 171 S HN 2.139 nan 8.310 nan 0.000 0.471 172 V N 0.005 119.883 119.914 -0.060 0.000 2.483 172 V HA 0.707 4.819 4.120 -0.014 0.000 0.295 172 V C -0.636 175.456 176.094 -0.004 0.000 1.035 172 V CA -0.461 61.815 62.300 -0.040 0.000 0.896 172 V CB 1.067 32.874 31.823 -0.026 0.000 0.986 172 V HN 1.015 nan 8.190 nan 0.000 0.447 173 H N 2.266 121.219 119.070 -0.195 0.000 2.547 173 H HA 0.520 5.070 4.556 -0.009 0.000 0.342 173 H C -0.832 174.235 175.328 -0.434 0.000 1.048 173 H CA -0.670 55.150 56.048 -0.380 0.000 1.204 173 H CB 2.232 31.669 29.762 -0.542 0.000 1.493 173 H HN 0.761 nan 8.280 nan 0.000 0.511 174 T N 4.553 118.925 114.554 -0.304 0.000 2.788 174 T HA 0.242 4.584 4.350 -0.014 0.000 0.296 174 T C -0.168 174.377 174.700 -0.259 0.000 1.009 174 T CA -0.641 61.361 62.100 -0.163 0.000 0.949 174 T CB -0.018 68.826 68.868 -0.040 0.000 0.946 174 T HN 0.231 nan 8.240 nan 0.000 0.453 175 F N 3.845 123.861 119.950 0.109 0.000 2.410 175 F HA 0.401 4.921 4.527 -0.011 0.000 0.348 175 F C -1.839 174.009 175.800 0.080 0.000 1.106 175 F CA -2.635 55.420 58.000 0.093 0.000 1.163 175 F CB 0.242 39.298 39.000 0.095 0.000 1.129 175 F HN 0.318 nan 8.300 nan 0.000 0.516 176 P HA 0.121 nan 4.420 nan 0.000 0.267 176 P C -0.699 176.704 177.300 0.171 0.000 1.200 176 P CA -0.254 62.934 63.100 0.147 0.000 0.772 176 P CB 0.529 32.298 31.700 0.116 0.000 0.855 177 A N 3.296 126.201 122.820 0.142 0.000 2.445 177 A HA 0.436 4.748 4.320 -0.014 0.000 0.242 177 A C -0.330 177.391 177.584 0.228 0.000 1.075 177 A CA 0.121 52.269 52.037 0.184 0.000 0.777 177 A CB -0.396 18.669 19.000 0.108 0.000 1.013 177 A HN 0.530 nan 8.150 nan 0.000 0.493 178 L N 1.590 122.965 121.223 0.254 0.000 2.401 178 L HA 0.412 4.744 4.340 -0.014 0.000 0.266 178 L C -0.648 176.294 176.870 0.119 0.000 0.991 178 L CA -0.592 54.363 54.840 0.192 0.000 0.818 178 L CB 1.928 44.052 42.059 0.109 0.000 1.321 178 L HN 0.620 nan 8.230 nan 0.000 0.413 179 L N 2.499 123.710 121.223 -0.020 0.000 2.397 179 L HA 0.409 4.741 4.340 -0.014 0.000 0.271 179 L C -0.209 176.602 176.870 -0.099 0.000 1.148 179 L CA 0.207 54.926 54.840 -0.202 0.000 0.825 179 L CB 1.016 42.926 42.059 -0.247 0.000 1.117 179 L HN 0.599 nan 8.230 nan 0.000 0.456 180 Q N 1.565 121.299 119.800 -0.110 0.000 2.281 180 Q HA 0.228 4.559 4.340 -0.014 0.000 0.263 180 Q C -0.441 175.512 176.000 -0.079 0.000 0.989 180 Q CA -0.388 55.376 55.803 -0.066 0.000 0.852 180 Q CB 1.728 30.448 28.738 -0.029 0.000 1.337 180 Q HN 0.678 nan 8.270 nan 0.000 0.418 181 S N 2.140 117.796 115.700 -0.072 0.000 3.587 181 S HA -0.237 4.225 4.470 -0.014 0.000 0.337 181 S C 0.892 175.425 174.600 -0.111 0.000 1.119 181 S CA 1.143 59.299 58.200 -0.073 0.000 0.976 181 S CB -2.165 61.006 63.200 -0.048 0.000 0.922 181 S HN 1.789 nan 8.310 nan 0.000 0.503 182 G N -0.821 107.888 108.800 -0.151 0.000 2.162 182 G HA2 -0.275 3.677 3.960 -0.014 0.000 0.260 182 G HA3 -0.275 3.677 3.960 -0.014 0.000 0.260 182 G C -0.120 174.595 174.900 -0.308 0.000 0.976 182 G CA 0.486 45.449 45.100 -0.229 0.000 0.655 182 G HN 0.905 nan 8.290 nan 0.000 0.533 183 L N -1.551 119.533 121.223 -0.231 0.000 2.376 183 L HA 0.638 4.970 4.340 -0.014 0.000 0.258 183 L C -0.154 176.559 176.870 -0.262 0.000 1.013 183 L CA -1.682 53.053 54.840 -0.176 0.000 0.822 183 L CB 1.340 43.354 42.059 -0.075 0.000 1.388 183 L HN -0.007 nan 8.230 nan 0.000 0.413 184 Y N 0.170 120.328 120.300 -0.236 0.000 2.309 184 Y HA 0.404 4.946 4.550 -0.013 0.000 0.327 184 Y C 0.669 176.301 175.900 -0.446 0.000 1.172 184 Y CA 0.063 57.878 58.100 -0.475 0.000 1.280 184 Y CB 1.499 39.377 38.460 -0.970 0.000 1.234 184 Y HN 0.416 nan 8.280 nan 0.000 0.512 185 T N 4.490 119.059 114.554 0.026 0.000 2.876 185 T HA 0.745 5.087 4.350 -0.014 0.000 0.289 185 T C -0.748 174.088 174.700 0.226 0.000 1.014 185 T CA -0.808 61.382 62.100 0.149 0.000 0.986 185 T CB 0.508 69.444 68.868 0.114 0.000 1.021 185 T HN 0.618 nan 8.240 nan 0.000 0.458 186 M N 2.007 121.781 119.600 0.290 0.000 2.704 186 M HA 0.907 5.379 4.480 -0.014 0.000 0.284 186 M C -0.759 175.670 176.300 0.215 0.000 1.275 186 M CA -0.682 54.768 55.300 0.249 0.000 0.811 186 M CB 1.709 34.465 32.600 0.261 0.000 1.741 186 M HN 0.590 nan 8.290 nan 0.000 0.458 187 S N -0.813 115.044 115.700 0.263 0.000 2.638 187 S HA 0.918 5.380 4.470 -0.014 0.000 0.274 187 S C -1.083 173.797 174.600 0.467 0.000 1.157 187 S CA -0.613 57.755 58.200 0.281 0.000 0.826 187 S CB 1.483 64.785 63.200 0.171 0.000 1.139 187 S HN 1.156 nan 8.310 nan 0.000 0.474 188 S N 0.351 116.325 115.700 0.457 0.000 2.536 188 S HA 0.793 5.255 4.470 -0.014 0.000 0.271 188 S C -1.038 173.891 174.600 0.548 0.000 1.134 188 S CA -0.241 58.270 58.200 0.517 0.000 0.897 188 S CB 1.380 64.872 63.200 0.486 0.000 1.094 188 S HN 1.527 nan 8.310 nan 0.000 0.473 189 S N 2.442 118.363 115.700 0.368 0.000 2.600 189 S HA 0.917 5.379 4.470 -0.014 0.000 0.300 189 S C -1.007 173.400 174.600 -0.323 0.000 1.087 189 S CA -0.687 57.540 58.200 0.045 0.000 0.965 189 S CB 1.646 64.854 63.200 0.014 0.000 1.089 189 S HN 1.068 nan 8.310 nan 0.000 0.496 190 V N 0.814 120.345 119.914 -0.638 0.000 3.087 190 V HA 0.758 4.870 4.120 -0.014 0.000 0.306 190 V C -1.268 174.533 176.094 -0.488 0.000 1.187 190 V CA -0.220 61.648 62.300 -0.719 0.000 0.999 190 V CB 2.467 33.471 31.823 -1.365 0.000 1.049 190 V HN 1.163 nan 8.190 nan 0.000 0.431 191 T N 4.563 118.918 114.554 -0.332 0.000 2.812 191 T HA 0.693 5.035 4.350 -0.014 0.000 0.282 191 T C -0.699 173.877 174.700 -0.207 0.000 0.990 191 T CA -0.311 61.642 62.100 -0.245 0.000 0.960 191 T CB 1.379 70.155 68.868 -0.152 0.000 0.948 191 T HN 1.087 nan 8.240 nan 0.000 0.438 192 V N 1.389 121.182 119.914 -0.201 0.000 3.001 192 V HA 0.821 4.933 4.120 -0.014 0.000 0.314 192 V C -3.031 173.031 176.094 -0.054 0.000 1.099 192 V CA -3.392 58.837 62.300 -0.118 0.000 0.989 192 V CB 1.582 33.334 31.823 -0.118 0.000 1.040 192 V HN 0.491 nan 8.190 nan 0.000 0.434 193 P HA 0.260 nan 4.420 nan 0.000 0.268 193 P C 0.784 178.128 177.300 0.073 0.000 1.205 193 P CA 0.189 63.304 63.100 0.025 0.000 0.771 193 P CB 0.884 32.602 31.700 0.030 0.000 0.858 194 S N 1.396 117.137 115.700 0.069 0.000 2.419 194 S HA -0.166 4.295 4.470 -0.014 0.000 0.235 194 S C 1.831 176.494 174.600 0.106 0.000 1.019 194 S CA 1.771 60.035 58.200 0.106 0.000 0.982 194 S CB -0.847 62.396 63.200 0.072 0.000 0.789 194 S HN 0.695 nan 8.310 nan 0.000 0.490 195 S N 0.624 116.367 115.700 0.073 0.000 2.447 195 S HA -0.070 4.391 4.470 -0.014 0.000 0.233 195 S C 1.695 176.337 174.600 0.069 0.000 1.006 195 S CA 1.421 59.656 58.200 0.058 0.000 0.957 195 S CB -0.548 62.676 63.200 0.040 0.000 0.773 195 S HN 0.467 nan 8.310 nan 0.000 0.507 196 T N -0.847 113.771 114.554 0.106 0.000 3.044 196 T HA 0.190 4.532 4.350 -0.014 0.000 0.255 196 T C -0.446 174.364 174.700 0.182 0.000 1.073 196 T CA -0.097 62.079 62.100 0.126 0.000 1.125 196 T CB -0.098 68.848 68.868 0.130 0.000 0.908 196 T HN 0.581 nan 8.240 nan 0.000 0.480 197 W N 2.627 123.931 121.300 0.005 0.000 2.573 197 W HA 0.509 5.162 4.660 -0.012 0.000 0.326 197 W C -2.137 174.388 176.519 0.010 0.000 1.049 197 W CA -2.237 55.113 57.345 0.010 0.000 1.220 197 W CB 1.831 31.294 29.460 0.006 0.000 1.373 197 W HN -0.056 nan 8.180 nan 0.000 0.507 198 P HA 0.114 nan 4.420 nan 0.000 0.266 198 P C 0.586 177.500 177.300 -0.643 0.000 1.381 198 P CA 0.281 62.559 63.100 -1.371 0.000 0.940 198 P CB 0.764 31.586 31.700 -1.464 0.000 1.435 199 S N -0.348 115.176 115.700 -0.292 0.000 2.406 199 S HA -0.033 4.429 4.470 -0.014 0.000 0.228 199 S C 1.033 175.582 174.600 -0.086 0.000 1.020 199 S CA 0.666 58.772 58.200 -0.157 0.000 0.965 199 S CB -0.224 62.925 63.200 -0.085 0.000 0.798 199 S HN 0.399 nan 8.310 nan 0.000 0.488 200 Q N 1.428 121.212 119.800 -0.027 0.000 2.235 200 Q HA 0.286 4.618 4.340 -0.014 0.000 0.250 200 Q C -0.619 175.448 176.000 0.112 0.000 0.909 200 Q CA -0.151 55.684 55.803 0.055 0.000 0.910 200 Q CB 0.987 29.785 28.738 0.099 0.000 1.223 200 Q HN 0.087 nan 8.270 nan 0.000 0.432 201 T N 1.818 116.438 114.554 0.111 0.000 2.870 201 T HA 0.227 4.569 4.350 -0.014 0.000 0.300 201 T C -0.238 174.603 174.700 0.235 0.000 0.989 201 T CA -0.244 61.949 62.100 0.155 0.000 1.139 201 T CB 0.395 69.324 68.868 0.102 0.000 0.920 201 T HN 0.230 nan 8.240 nan 0.000 0.537 202 V N 3.890 124.003 119.914 0.331 0.000 2.540 202 V HA 0.544 4.656 4.120 -0.014 0.000 0.302 202 V C 0.083 176.366 176.094 0.315 0.000 1.035 202 V CA -0.751 61.748 62.300 0.332 0.000 0.873 202 V CB 2.233 34.258 31.823 0.336 0.000 0.992 202 V HN 0.970 nan 8.190 nan 0.000 0.428 203 T N 3.193 117.910 114.554 0.271 0.000 2.881 203 T HA 0.380 4.722 4.350 -0.014 0.000 0.290 203 T C -0.341 174.326 174.700 -0.055 0.000 1.000 203 T CA -0.433 61.737 62.100 0.117 0.000 0.978 203 T CB 1.228 70.131 68.868 0.058 0.000 0.997 203 T HN 0.970 nan 8.240 nan 0.000 0.443 204 c N 2.046 120.400 118.600 -0.410 0.000 2.307 204 c HA 0.826 5.388 4.570 -0.014 0.000 0.340 204 c C 0.308 174.107 174.090 -0.486 0.000 1.275 204 c CA -0.792 54.982 56.329 -0.925 0.000 1.811 204 c CB -0.483 41.124 42.510 -1.505 0.000 2.372 204 c HN 0.720 nan 8.230 nan 0.000 0.531 205 S N 2.993 118.448 115.700 -0.410 0.000 2.438 205 S HA 0.562 5.024 4.470 -0.014 0.000 0.316 205 S C -0.269 174.186 174.600 -0.242 0.000 1.084 205 S CA -0.415 57.640 58.200 -0.241 0.000 1.107 205 S CB 1.128 64.236 63.200 -0.153 0.000 0.981 205 S HN 0.753 nan 8.310 nan 0.000 0.466 206 V N 3.108 122.897 119.914 -0.207 0.000 2.357 206 V HA 0.691 4.803 4.120 -0.014 0.000 0.284 206 V C 0.143 176.148 176.094 -0.147 0.000 1.018 206 V CA -0.705 61.476 62.300 -0.199 0.000 0.841 206 V CB 1.089 32.783 31.823 -0.216 0.000 0.991 206 V HN 0.925 nan 8.190 nan 0.000 0.437 207 A N 3.520 126.262 122.820 -0.131 0.000 2.288 207 A HA 0.625 4.937 4.320 -0.014 0.000 0.320 207 A C -0.411 177.140 177.584 -0.055 0.000 1.217 207 A CA -0.447 51.542 52.037 -0.079 0.000 0.840 207 A CB 0.311 19.272 19.000 -0.066 0.000 1.179 207 A HN 1.001 nan 8.150 nan 0.000 0.504 208 H N 4.664 123.644 119.070 -0.151 0.000 2.736 208 H HA 0.298 4.845 4.556 -0.014 0.000 0.271 208 H C -2.107 173.170 175.328 -0.085 0.000 1.184 208 H CA -2.241 53.717 56.048 -0.151 0.000 1.378 208 H CB 1.394 31.067 29.762 -0.149 0.000 1.428 208 H HN 0.415 nan 8.280 nan 0.000 0.500 209 P HA -0.154 nan 4.420 nan 0.000 0.218 209 P C 1.357 178.531 177.300 -0.211 0.000 1.148 209 P CA 1.423 64.461 63.100 -0.104 0.000 0.822 209 P CB 0.225 31.892 31.700 -0.054 0.000 0.784 210 A N 0.146 122.741 122.820 -0.374 0.000 1.933 210 A HA -0.157 4.155 4.320 -0.014 0.000 0.218 210 A C 2.181 179.554 177.584 -0.352 0.000 1.175 210 A CA 2.257 54.082 52.037 -0.353 0.000 0.628 210 A CB -1.324 17.480 19.000 -0.327 0.000 0.814 210 A HN 0.366 nan 8.150 nan 0.000 0.444 211 S N -2.262 113.119 115.700 -0.533 0.000 2.540 211 S HA 0.272 4.734 4.470 -0.014 0.000 0.218 211 S C 0.553 175.073 174.600 -0.133 0.000 0.977 211 S CA 0.745 58.799 58.200 -0.244 0.000 0.918 211 S CB -0.252 62.858 63.200 -0.149 0.000 0.806 211 S HN 0.772 nan 8.310 nan 0.000 0.496 212 S N 0.812 116.427 115.700 -0.142 0.000 3.641 212 S HA -0.124 4.338 4.470 -0.014 0.000 0.346 212 S C -0.010 174.561 174.600 -0.048 0.000 1.074 212 S CA 0.956 59.109 58.200 -0.078 0.000 1.026 212 S CB -2.290 60.876 63.200 -0.056 0.000 0.908 212 S HN 0.776 nan 8.310 nan 0.000 0.479 213 T N 2.549 117.080 114.554 -0.037 0.000 2.823 213 T HA 0.626 4.968 4.350 -0.014 0.000 0.279 213 T C 0.277 174.966 174.700 -0.017 0.000 0.998 213 T CA -0.109 61.985 62.100 -0.009 0.000 0.994 213 T CB 1.804 70.692 68.868 0.032 0.000 0.960 213 T HN 0.447 nan 8.240 nan 0.000 0.448 214 T N -0.308 114.228 114.554 -0.031 0.000 2.879 214 T HA 0.677 5.019 4.350 -0.014 0.000 0.290 214 T C -0.802 173.864 174.700 -0.056 0.000 0.993 214 T CA -0.732 61.339 62.100 -0.049 0.000 0.975 214 T CB 1.078 69.917 68.868 -0.048 0.000 0.981 214 T HN 0.293 nan 8.240 nan 0.000 0.439 215 V N 3.264 123.130 119.914 -0.080 0.000 2.378 215 V HA 0.402 4.514 4.120 -0.014 0.000 0.288 215 V C -0.836 175.197 176.094 -0.102 0.000 1.016 215 V CA -0.819 61.431 62.300 -0.084 0.000 0.840 215 V CB 1.562 33.324 31.823 -0.102 0.000 0.994 215 V HN 0.935 nan 8.190 nan 0.000 0.431 216 D N 4.354 124.707 120.400 -0.077 0.000 2.412 216 D HA 0.311 4.943 4.640 -0.014 0.000 0.224 216 D C -0.138 176.124 176.300 -0.063 0.000 1.093 216 D CA -0.454 53.498 54.000 -0.080 0.000 0.850 216 D CB 1.906 42.676 40.800 -0.050 0.000 1.046 216 D HN 0.330 nan 8.370 nan 0.000 0.507 217 K N 2.061 122.409 120.400 -0.087 0.000 2.265 217 K HA 0.203 4.515 4.320 -0.014 0.000 0.267 217 K C -0.437 176.165 176.600 0.003 0.000 0.994 217 K CA -0.727 55.534 56.287 -0.043 0.000 0.860 217 K CB 1.014 33.475 32.500 -0.065 0.000 1.099 217 K HN 0.053 nan 8.250 nan 0.000 0.448 218 K N 5.003 125.433 120.400 0.051 0.000 2.249 218 K HA 0.209 4.521 4.320 -0.014 0.000 0.280 218 K C -0.628 176.071 176.600 0.165 0.000 1.033 218 K CA -0.603 55.749 56.287 0.108 0.000 0.946 218 K CB 0.523 33.078 32.500 0.092 0.000 1.005 218 K HN 0.469 nan 8.250 nan 0.000 0.469 219 L N 4.834 126.212 121.223 0.259 0.000 2.281 219 L HA 0.248 4.580 4.340 -0.014 0.000 0.285 219 L C -0.307 176.833 176.870 0.451 0.000 1.074 219 L CA 0.149 55.200 54.840 0.352 0.000 0.817 219 L CB 0.874 43.168 42.059 0.392 0.000 1.168 219 L HN 0.794 nan 8.230 nan 0.000 0.434 220 E N 4.554 124.969 120.200 0.360 0.000 2.256 220 E HA 0.535 4.876 4.350 -0.014 0.000 0.267 220 E C -2.409 174.379 176.600 0.312 0.000 0.892 220 E CA -2.030 54.515 56.400 0.240 0.000 0.775 220 E CB 0.929 30.696 29.700 0.111 0.000 1.207 220 E HN 0.354 nan 8.360 nan 0.000 0.420 221 P HA 0.003 nan 4.420 nan 0.000 0.267 221 P C -0.631 176.754 177.300 0.142 0.000 1.200 221 P CA 0.051 63.273 63.100 0.203 0.000 0.772 221 P CB 0.609 32.297 31.700 -0.019 0.000 0.855 222 S N 0.000 115.787 115.700 0.145 0.000 2.498 222 S HA 0.000 4.462 4.470 -0.014 0.000 0.327 222 S CA 0.000 58.254 58.200 0.090 0.000 1.107 222 S CB 0.000 63.249 63.200 0.082 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517