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 1lo2_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQVS IFcTSSQTIV HTNGNTYLEW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVETEDLGI YYcFQGSHFP DATA SEQUENCE LAFGAGTKLE LKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNEXC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.295 176.300 -0.008 0.000 2.045 1 D CA 0.000 54.001 54.000 0.001 0.000 0.868 1 D CB 0.000 40.814 40.800 0.023 0.000 0.688 2 V N 1.108 121.018 119.914 -0.007 0.000 2.383 2 V HA 0.408 4.528 4.120 0.001 0.000 0.275 2 V C 0.152 176.244 176.094 -0.004 0.000 1.036 2 V CA -0.567 61.729 62.300 -0.007 0.000 0.889 2 V CB 0.751 32.577 31.823 0.004 0.000 0.985 2 V HN 0.279 nan 8.190 nan 0.000 0.459 3 L N 5.706 126.936 121.223 0.012 0.000 2.295 3 L HA 0.595 4.935 4.340 0.001 0.000 0.285 3 L C -0.224 176.666 176.870 0.033 0.000 1.035 3 L CA -0.522 54.334 54.840 0.027 0.000 0.806 3 L CB 1.511 43.592 42.059 0.037 0.000 1.214 3 L HN 0.415 nan 8.230 nan 0.000 0.426 4 M N 2.264 121.887 119.600 0.039 0.000 2.238 4 M HA 0.389 4.869 4.480 0.001 0.000 0.350 4 M C -0.317 176.035 176.300 0.086 0.000 1.138 4 M CA -0.290 55.039 55.300 0.048 0.000 1.040 4 M CB 1.215 33.823 32.600 0.013 0.000 1.639 4 M HN 0.451 nan 8.290 nan 0.000 0.451 5 T N 3.348 117.962 114.554 0.101 0.000 2.809 5 T HA 0.481 4.831 4.350 0.001 0.000 0.284 5 T C -0.255 174.535 174.700 0.149 0.000 0.992 5 T CA -0.667 61.502 62.100 0.114 0.000 0.957 5 T CB 1.566 70.492 68.868 0.096 0.000 0.942 5 T HN 0.485 nan 8.240 nan 0.000 0.439 6 Q N 2.051 121.945 119.800 0.156 0.000 2.293 6 Q HA 0.625 4.965 4.340 0.001 0.000 0.261 6 Q C -0.330 175.782 176.000 0.187 0.000 0.960 6 Q CA -0.792 55.131 55.803 0.199 0.000 0.882 6 Q CB 1.643 30.498 28.738 0.195 0.000 1.275 6 Q HN 0.788 nan 8.270 nan 0.000 0.445 7 T N -0.246 114.457 114.554 0.247 0.000 2.886 7 T HA 0.648 4.999 4.350 0.001 0.000 0.292 7 T C -2.745 172.135 174.700 0.301 0.000 1.012 7 T CA -1.990 60.252 62.100 0.236 0.000 0.982 7 T CB 1.997 70.999 68.868 0.223 0.000 1.018 7 T HN 0.280 nan 8.240 nan 0.000 0.451 8 P HA 0.411 nan 4.420 nan 0.000 0.280 8 P C 0.579 177.934 177.300 0.093 0.000 1.272 8 P CA -0.914 62.263 63.100 0.128 0.000 0.819 8 P CB 1.566 33.327 31.700 0.102 0.000 1.122 9 L N -0.794 120.465 121.223 0.060 0.000 2.552 9 L HA 0.066 4.406 4.340 0.001 0.000 0.227 9 L C 1.197 178.083 176.870 0.028 0.000 1.146 9 L CA 1.097 55.961 54.840 0.040 0.000 0.858 9 L CB -0.153 41.916 42.059 0.017 0.000 0.969 9 L HN 0.433 nan 8.230 nan 0.000 0.451 10 S N 0.073 115.791 115.700 0.031 0.000 2.603 10 S HA 0.432 4.902 4.470 0.001 0.000 0.274 10 S C -1.363 173.262 174.600 0.042 0.000 1.168 10 S CA -0.629 57.590 58.200 0.032 0.000 0.963 10 S CB 1.528 64.726 63.200 -0.003 0.000 1.078 10 S HN 0.021 nan 8.310 nan 0.000 0.477 11 L N 7.012 128.268 121.223 0.055 0.000 2.324 11 L HA 0.670 5.010 4.340 0.001 0.000 0.274 11 L C -2.503 174.410 176.870 0.071 0.000 1.012 11 L CA -1.737 53.132 54.840 0.049 0.000 0.859 11 L CB 1.600 43.667 42.059 0.013 0.000 1.224 11 L HN 0.424 nan 8.230 nan 0.000 0.429 12 P HA 0.251 nan 4.420 nan 0.000 0.282 12 P C -0.954 176.403 177.300 0.095 0.000 1.274 12 P CA -0.054 63.125 63.100 0.132 0.000 0.770 12 P CB 1.402 33.207 31.700 0.175 0.000 0.867 13 V N 0.666 120.631 119.914 0.085 0.000 3.040 13 V HA 0.741 4.862 4.120 0.001 0.000 0.312 13 V C -0.333 175.785 176.094 0.040 0.000 1.115 13 V CA -0.908 61.420 62.300 0.046 0.000 0.998 13 V CB 1.997 33.830 31.823 0.017 0.000 1.042 13 V HN 0.416 nan 8.190 nan 0.000 0.433 14 S N 2.244 117.955 115.700 0.018 0.000 2.537 14 S HA 0.735 5.205 4.470 0.001 0.000 0.301 14 S C -0.275 174.322 174.600 -0.004 0.000 1.092 14 S CA -0.711 57.493 58.200 0.006 0.000 1.048 14 S CB 1.420 64.621 63.200 0.001 0.000 1.053 14 S HN 0.758 nan 8.310 nan 0.000 0.501 15 L N 1.876 123.095 121.223 -0.006 0.000 2.483 15 L HA 0.351 4.691 4.340 0.001 0.000 0.276 15 L C 1.576 178.433 176.870 -0.022 0.000 1.213 15 L CA 0.607 55.439 54.840 -0.012 0.000 0.843 15 L CB -0.236 41.817 42.059 -0.009 0.000 1.107 15 L HN 1.080 nan 8.230 nan 0.000 0.487 16 G N 1.022 109.803 108.800 -0.032 0.000 2.225 16 G HA2 -0.239 3.721 3.960 0.001 0.000 0.254 16 G HA3 -0.239 3.721 3.960 0.001 0.000 0.254 16 G C 0.080 174.951 174.900 -0.048 0.000 0.988 16 G CA -0.097 44.979 45.100 -0.040 0.000 0.625 16 G HN 0.634 nan 8.290 nan 0.000 0.527 17 D N 0.733 121.106 120.400 -0.046 0.000 2.399 17 D HA 0.422 5.062 4.640 0.001 0.000 0.241 17 D C 0.669 176.922 176.300 -0.079 0.000 1.133 17 D CA 0.270 54.239 54.000 -0.051 0.000 0.890 17 D CB 0.733 41.510 40.800 -0.038 0.000 1.201 17 D HN 0.546 nan 8.370 nan 0.000 0.432 18 Q N 1.174 120.928 119.800 -0.075 0.000 2.274 18 Q HA 0.487 4.828 4.340 0.001 0.000 0.256 18 Q C -1.057 174.880 176.000 -0.104 0.000 0.927 18 Q CA -0.671 55.073 55.803 -0.098 0.000 0.939 18 Q CB 0.967 29.660 28.738 -0.076 0.000 1.201 18 Q HN 0.365 nan 8.270 nan 0.000 0.426 19 V N 0.198 120.021 119.914 -0.152 0.000 3.007 19 V HA 0.824 4.945 4.120 0.001 0.000 0.311 19 V C -0.967 174.976 176.094 -0.251 0.000 1.120 19 V CA -0.693 61.503 62.300 -0.174 0.000 0.980 19 V CB 2.349 34.061 31.823 -0.185 0.000 1.033 19 V HN 0.694 nan 8.190 nan 0.000 0.429 20 S N 3.291 118.813 115.700 -0.296 0.000 2.614 20 S HA 0.773 5.243 4.470 0.001 0.000 0.288 20 S C -0.712 173.348 174.600 -0.900 0.000 1.137 20 S CA -0.428 57.467 58.200 -0.509 0.000 0.992 20 S CB 1.287 64.293 63.200 -0.322 0.000 1.026 20 S HN 0.745 nan 8.310 nan 0.000 0.486 21 I N 3.243 123.231 120.570 -0.971 0.000 2.530 21 I HA 0.560 4.731 4.170 0.001 0.000 0.297 21 I C -1.203 174.416 176.117 -0.831 0.000 1.011 21 I CA -0.735 60.069 61.300 -0.827 0.000 1.107 21 I CB 1.420 39.170 38.000 -0.417 0.000 1.285 21 I HN 0.504 nan 8.210 nan 0.000 0.436 22 F N 4.027 124.090 119.950 0.189 0.000 2.523 22 F HA 0.640 5.168 4.527 0.001 0.000 0.329 22 F C -0.043 175.994 175.800 0.395 0.000 1.061 22 F CA -0.889 57.282 58.000 0.286 0.000 0.967 22 F CB 1.586 40.678 39.000 0.153 0.000 1.218 22 F HN 0.321 nan 8.300 nan 0.000 0.480 23 c N 1.270 120.223 118.600 0.588 0.000 2.607 23 c HA 0.742 5.312 4.570 0.001 0.000 0.350 23 c C -0.998 173.311 174.090 0.365 0.000 1.101 23 c CA -0.111 56.451 56.329 0.388 0.000 1.282 23 c CB 0.433 43.072 42.510 0.215 0.000 1.825 23 c HN 0.896 nan 8.230 nan 0.000 0.460 24 T N 4.527 119.231 114.554 0.251 0.000 2.807 24 T HA 0.606 4.956 4.350 0.001 0.000 0.279 24 T C -0.028 174.778 174.700 0.176 0.000 0.993 24 T CA -0.276 61.951 62.100 0.212 0.000 0.970 24 T CB 1.508 70.454 68.868 0.131 0.000 0.950 24 T HN 0.920 nan 8.240 nan 0.000 0.441 25 S N 1.256 117.082 115.700 0.209 0.000 2.578 25 S HA 0.318 4.789 4.470 0.001 0.000 0.283 25 S C 1.472 176.130 174.600 0.097 0.000 1.195 25 S CA -0.550 57.733 58.200 0.138 0.000 1.050 25 S CB 1.310 64.614 63.200 0.174 0.000 1.012 25 S HN 0.718 nan 8.310 nan 0.000 0.511 26 S N 0.752 116.488 115.700 0.060 0.000 2.507 26 S HA 0.009 4.479 4.470 0.001 0.000 0.235 26 S C 0.559 175.179 174.600 0.033 0.000 0.988 26 S CA 0.246 58.470 58.200 0.040 0.000 0.944 26 S CB -0.884 62.331 63.200 0.026 0.000 0.762 26 S HN 0.949 nan 8.310 nan 0.000 0.526 27 Q N -0.447 119.381 119.800 0.047 0.000 2.804 27 Q HA 0.341 4.681 4.340 0.001 0.000 0.302 27 Q C -1.235 174.816 176.000 0.085 0.000 0.885 27 Q CA -1.000 54.826 55.803 0.039 0.000 0.759 27 Q CB 0.126 28.860 28.738 -0.007 0.000 1.465 27 Q HN 0.196 nan 8.270 nan 0.000 0.432 28 T N -0.593 114.011 114.554 0.085 0.000 2.937 28 T HA 0.369 4.719 4.350 0.001 0.000 0.316 28 T C 0.754 175.584 174.700 0.217 0.000 1.079 28 T CA -0.196 61.989 62.100 0.141 0.000 1.131 28 T CB -0.202 68.731 68.868 0.109 0.000 1.000 28 T HN 0.594 nan 8.240 nan 0.000 0.549 29 I N -0.678 120.021 120.570 0.216 0.000 2.954 29 I HA 0.559 4.729 4.170 0.001 0.000 0.312 29 I C -1.021 175.087 176.117 -0.016 0.000 1.391 29 I CA -1.139 60.237 61.300 0.127 0.000 0.906 29 I CB 0.670 38.657 38.000 -0.021 0.000 2.079 29 I HN 0.281 nan 8.210 nan 0.000 0.618 30 V N 3.363 123.298 119.914 0.034 0.000 2.384 30 V HA 0.329 4.449 4.120 0.001 0.000 0.287 30 V C 0.441 176.478 176.094 -0.094 0.000 1.020 30 V CA -0.442 61.843 62.300 -0.026 0.000 0.850 30 V CB 1.256 33.103 31.823 0.040 0.000 0.987 30 V HN 0.547 nan 8.190 nan 0.000 0.436 31 H N 3.402 122.351 119.070 -0.202 0.000 2.801 31 H HA 0.014 4.571 4.556 0.001 0.000 0.377 31 H C 1.422 176.733 175.328 -0.028 0.000 1.304 31 H CA 0.976 56.946 56.048 -0.129 0.000 1.451 31 H CB 1.666 31.456 29.762 0.047 0.000 1.474 31 H HN 0.816 nan 8.280 nan 0.000 0.620 32 T N -0.846 113.633 114.554 -0.125 0.000 3.035 32 T HA -0.146 4.204 4.350 0.001 0.000 0.268 32 T C 1.180 175.997 174.700 0.196 0.000 1.109 32 T CA 1.119 63.243 62.100 0.041 0.000 1.119 32 T CB -0.439 68.409 68.868 -0.033 0.000 0.900 32 T HN 0.764 nan 8.240 nan 0.000 0.503 33 N N 0.397 119.356 118.700 0.432 0.000 2.383 33 N HA 0.306 5.046 4.740 0.001 0.000 0.192 33 N C 1.593 177.158 175.510 0.092 0.000 1.141 33 N CA 0.131 53.308 53.050 0.212 0.000 0.851 33 N CB -0.056 38.522 38.487 0.152 0.000 0.976 33 N HN 0.491 nan 8.380 nan 0.000 0.465 34 G N 0.466 109.317 108.800 0.086 0.000 2.225 34 G HA2 -0.274 3.687 3.960 0.001 0.000 0.254 34 G HA3 -0.274 3.687 3.960 0.001 0.000 0.254 34 G C -0.280 174.586 174.900 -0.057 0.000 0.988 34 G CA -0.175 44.934 45.100 0.016 0.000 0.625 34 G HN 0.437 nan 8.290 nan 0.000 0.527 35 N N 0.816 119.426 118.700 -0.150 0.000 2.513 35 N HA 0.503 5.243 4.740 0.001 0.000 0.274 35 N C -0.356 174.898 175.510 -0.427 0.000 1.189 35 N CA 0.420 53.254 53.050 -0.359 0.000 0.975 35 N CB 1.023 39.111 38.487 -0.666 0.000 1.157 35 N HN 0.118 nan 8.380 nan 0.000 0.465 36 T N 2.186 116.510 114.554 -0.384 0.000 2.821 36 T HA 0.209 4.559 4.350 0.001 0.000 0.307 36 T C -0.237 174.244 174.700 -0.365 0.000 1.034 36 T CA -0.300 61.627 62.100 -0.289 0.000 0.953 36 T CB -0.299 68.509 68.868 -0.101 0.000 0.968 36 T HN 0.238 nan 8.240 nan 0.000 0.462 37 Y N 3.293 123.496 120.300 -0.162 0.000 2.724 37 Y HA 0.348 4.898 4.550 0.001 0.000 0.354 37 Y C 0.203 175.959 175.900 -0.241 0.000 1.270 37 Y CA -0.972 57.035 58.100 -0.153 0.000 1.902 37 Y CB -0.394 37.970 38.460 -0.160 0.000 1.981 37 Y HN 0.467 nan 8.280 nan 0.000 0.428 38 L N 1.947 123.071 121.223 -0.165 0.000 2.265 38 L HA 0.464 4.804 4.340 0.001 0.000 0.289 38 L C -0.541 176.257 176.870 -0.120 0.000 1.033 38 L CA -0.192 54.460 54.840 -0.313 0.000 0.814 38 L CB 0.813 42.492 42.059 -0.633 0.000 1.203 38 L HN 0.299 nan 8.230 nan 0.000 0.423 39 E N 3.460 123.627 120.200 -0.056 0.000 2.244 39 E HA 0.431 4.781 4.350 0.001 0.000 0.266 39 E C -1.797 174.676 176.600 -0.212 0.000 0.914 39 E CA -0.416 55.973 56.400 -0.018 0.000 0.794 39 E CB 1.508 31.285 29.700 0.128 0.000 1.210 39 E HN 0.476 nan 8.360 nan 0.000 0.414 40 W N 1.427 122.622 121.300 -0.175 0.000 2.587 40 W HA 0.434 5.095 4.660 0.000 0.000 0.324 40 W C -1.062 175.254 176.519 -0.337 0.000 1.040 40 W CA -0.378 56.934 57.345 -0.055 0.000 1.222 40 W CB 1.022 30.512 29.460 0.051 0.000 1.381 40 W HN 0.438 nan 8.180 nan 0.000 0.483 41 Y N 3.247 123.807 120.300 0.432 0.000 2.462 41 Y HA 0.594 5.144 4.550 0.001 0.000 0.346 41 Y C -0.545 175.486 175.900 0.219 0.000 0.976 41 Y CA -1.369 56.893 58.100 0.269 0.000 1.044 41 Y CB 1.742 40.331 38.460 0.215 0.000 1.230 41 Y HN 0.170 nan 8.280 nan 0.000 0.455 42 L N 3.433 124.735 121.223 0.131 0.000 2.333 42 L HA 0.546 4.887 4.340 0.001 0.000 0.280 42 L C -0.946 175.900 176.870 -0.040 0.000 1.004 42 L CA -0.610 54.112 54.840 -0.198 0.000 0.820 42 L CB 1.813 43.590 42.059 -0.468 0.000 1.247 42 L HN 0.743 nan 8.230 nan 0.000 0.416 43 Q N 3.653 123.443 119.800 -0.017 0.000 2.348 43 Q HA 0.415 4.756 4.340 0.001 0.000 0.265 43 Q C -1.068 174.924 176.000 -0.014 0.000 0.998 43 Q CA -0.846 54.983 55.803 0.043 0.000 0.831 43 Q CB 1.384 30.223 28.738 0.169 0.000 1.251 43 Q HN 0.576 nan 8.270 nan 0.000 0.456 44 K N 4.623 125.016 120.400 -0.012 0.000 2.174 44 K HA 0.370 4.690 4.320 0.001 0.000 0.275 44 K C -2.411 174.196 176.600 0.012 0.000 1.015 44 K CA -1.918 54.365 56.287 -0.006 0.000 0.933 44 K CB 0.845 33.345 32.500 0.000 0.000 1.025 44 K HN 0.432 nan 8.250 nan 0.000 0.463 45 P HA -0.029 nan 4.420 nan 0.000 0.261 45 P C 0.387 177.697 177.300 0.017 0.000 1.173 45 P CA 0.851 63.965 63.100 0.023 0.000 0.760 45 P CB 0.498 32.214 31.700 0.025 0.000 0.783 46 G N 2.212 111.022 108.800 0.016 0.000 2.234 46 G HA2 -0.247 3.714 3.960 0.001 0.000 0.260 46 G HA3 -0.247 3.714 3.960 0.001 0.000 0.260 46 G C 0.097 174.999 174.900 0.004 0.000 0.987 46 G CA 0.086 45.191 45.100 0.009 0.000 0.625 46 G HN 0.612 nan 8.290 nan 0.000 0.532 47 Q N 0.167 119.969 119.800 0.005 0.000 2.306 47 Q HA 0.661 5.001 4.340 0.001 0.000 0.269 47 Q C 0.492 176.487 176.000 -0.008 0.000 1.053 47 Q CA -0.182 55.620 55.803 -0.000 0.000 0.879 47 Q CB 1.654 30.394 28.738 0.004 0.000 1.344 47 Q HN 0.545 nan 8.270 nan 0.000 0.464 48 S N 0.011 115.701 115.700 -0.016 0.000 2.632 48 S HA 0.478 4.948 4.470 0.001 0.000 0.267 48 S C -2.462 172.125 174.600 -0.021 0.000 1.276 48 S CA -1.253 56.925 58.200 -0.036 0.000 0.998 48 S CB 0.458 63.631 63.200 -0.045 0.000 0.953 48 S HN 0.245 nan 8.310 nan 0.000 0.547 49 P HA 0.315 nan 4.420 nan 0.000 0.271 49 P C -0.908 176.439 177.300 0.080 0.000 1.216 49 P CA -0.263 62.844 63.100 0.011 0.000 0.776 49 P CB 0.332 31.968 31.700 -0.106 0.000 0.881 50 K N 1.927 122.417 120.400 0.149 0.000 2.397 50 K HA 0.408 4.728 4.320 0.001 0.000 0.253 50 K C -0.755 175.954 176.600 0.182 0.000 0.932 50 K CA -1.106 55.271 56.287 0.151 0.000 0.795 50 K CB 1.637 34.182 32.500 0.075 0.000 1.159 50 K HN 0.272 nan 8.250 nan 0.000 0.424 51 L N 4.052 125.350 121.223 0.125 0.000 2.499 51 L HA 0.034 4.375 4.340 0.001 0.000 0.273 51 L C 0.059 176.909 176.870 -0.035 0.000 1.195 51 L CA 0.764 55.511 54.840 -0.155 0.000 0.882 51 L CB 0.171 42.036 42.059 -0.322 0.000 1.133 51 L HN 0.768 nan 8.230 nan 0.000 0.483 52 L N 4.854 126.024 121.223 -0.089 0.000 2.519 52 L HA 0.324 4.665 4.340 0.001 0.000 0.194 52 L C -0.145 176.782 176.870 0.096 0.000 1.072 52 L CA -0.091 54.739 54.840 -0.017 0.000 0.845 52 L CB 0.211 42.223 42.059 -0.079 0.000 1.138 52 L HN 0.434 nan 8.230 nan 0.000 0.487 53 I N -0.263 120.368 120.570 0.103 0.000 2.647 53 I HA 0.300 4.470 4.170 0.001 0.000 0.295 53 I C -1.036 175.158 176.117 0.127 0.000 1.078 53 I CA -0.682 60.696 61.300 0.129 0.000 1.048 53 I CB 1.774 39.892 38.000 0.197 0.000 1.239 53 I HN 0.024 nan 8.210 nan 0.000 0.421 54 Y N 2.025 122.365 120.300 0.066 0.000 2.602 54 Y HA 0.571 5.121 4.550 0.001 0.000 0.342 54 Y C 0.308 176.246 175.900 0.064 0.000 1.029 54 Y CA -1.667 56.455 58.100 0.037 0.000 1.080 54 Y CB 0.971 39.435 38.460 0.007 0.000 1.284 54 Y HN 0.544 nan 8.280 nan 0.000 0.485 55 K N 1.988 122.478 120.400 0.151 0.000 3.311 55 K HA -0.247 4.073 4.320 0.001 0.000 0.270 55 K C 0.276 176.844 176.600 -0.053 0.000 0.927 55 K CA 0.906 57.198 56.287 0.008 0.000 0.706 55 K CB -1.422 31.096 32.500 0.030 0.000 1.418 55 K HN 0.877 nan 8.250 nan 0.000 0.459 56 V N -3.264 116.650 119.914 0.000 0.000 0.481 56 V HA -0.463 3.658 4.120 0.001 0.000 0.092 56 V C 1.196 177.362 176.094 0.121 0.000 2.400 56 V CA 2.623 64.986 62.300 0.105 0.000 3.646 56 V CB -1.376 30.533 31.823 0.143 0.000 0.927 56 V HN 0.798 nan 8.190 nan 0.000 0.973 57 S N -1.380 114.318 115.700 -0.003 0.000 2.780 57 S HA 0.281 4.752 4.470 0.001 0.000 0.248 57 S C 0.082 174.602 174.600 -0.134 0.000 1.036 57 S CA -0.072 58.110 58.200 -0.029 0.000 1.061 57 S CB 0.094 63.292 63.200 -0.003 0.000 1.037 57 S HN 0.694 nan 8.310 nan 0.000 0.584 58 N N 3.128 121.625 118.700 -0.338 0.000 2.437 58 N HA 0.183 4.923 4.740 0.001 0.000 0.243 58 N C -0.490 174.780 175.510 -0.401 0.000 1.041 58 N CA -0.193 52.531 53.050 -0.545 0.000 0.940 58 N CB 1.261 38.985 38.487 -1.271 0.000 1.133 58 N HN 0.402 nan 8.380 nan 0.000 0.506 59 R N 2.374 122.821 120.500 -0.087 0.000 2.491 59 R HA 0.069 4.410 4.340 0.001 0.000 0.283 59 R C -0.361 176.088 176.300 0.247 0.000 1.072 59 R CA -0.290 55.858 56.100 0.079 0.000 1.048 59 R CB 0.333 30.685 30.300 0.087 0.000 0.983 59 R HN 0.271 nan 8.270 nan 0.000 0.450 60 F N 3.427 123.475 119.950 0.163 0.000 2.471 60 F HA 0.086 4.613 4.527 0.001 0.000 0.353 60 F C 0.083 175.959 175.800 0.126 0.000 1.113 60 F CA -0.454 57.685 58.000 0.231 0.000 1.262 60 F CB 0.811 39.910 39.000 0.166 0.000 1.146 60 F HN 0.619 nan 8.300 nan 0.000 0.578 61 S N 3.380 118.750 115.700 -0.551 0.000 2.575 61 S HA 0.391 4.861 4.470 0.001 0.000 0.295 61 S C 1.017 175.295 174.600 -0.536 0.000 1.267 61 S CA 0.006 57.912 58.200 -0.490 0.000 1.074 61 S CB 0.244 63.163 63.200 -0.469 0.000 0.829 61 S HN 1.826 nan 8.310 nan 0.000 0.497 62 G N 1.424 110.086 108.800 -0.230 0.000 2.234 62 G HA2 -0.243 3.718 3.960 0.001 0.000 0.235 62 G HA3 -0.243 3.718 3.960 0.001 0.000 0.235 62 G C 0.048 174.920 174.900 -0.047 0.000 0.997 62 G CA -0.184 44.832 45.100 -0.139 0.000 0.623 62 G HN 1.112 nan 8.290 nan 0.000 0.514 63 V N 2.975 122.876 119.914 -0.022 0.000 2.614 63 V HA 0.411 4.531 4.120 0.001 0.000 0.291 63 V C -1.310 174.864 176.094 0.135 0.000 1.049 63 V CA -1.082 61.244 62.300 0.043 0.000 1.038 63 V CB 1.180 33.032 31.823 0.049 0.000 0.980 63 V HN 0.161 nan 8.190 nan 0.000 0.481 64 P HA 0.059 nan 4.420 nan 0.000 0.265 64 P C 0.092 177.552 177.300 0.266 0.000 1.187 64 P CA 0.023 63.292 63.100 0.283 0.000 0.766 64 P CB 0.430 32.359 31.700 0.382 0.000 0.820 65 D N 1.367 121.838 120.400 0.117 0.000 2.354 65 D HA -0.162 4.479 4.640 0.001 0.000 0.216 65 D C 1.724 178.030 176.300 0.010 0.000 0.970 65 D CA 0.940 54.977 54.000 0.062 0.000 0.905 65 D CB -0.181 40.633 40.800 0.023 0.000 0.903 65 D HN 0.490 nan 8.370 nan 0.000 0.508 66 R N -0.386 120.077 120.500 -0.062 0.000 2.276 66 R HA 0.039 4.380 4.340 0.001 0.000 0.203 66 R C 0.020 176.113 176.300 -0.345 0.000 1.017 66 R CA 0.222 56.178 56.100 -0.240 0.000 1.010 66 R CB -0.294 29.787 30.300 -0.364 0.000 0.900 66 R HN 0.036 nan 8.270 nan 0.000 0.469 67 F N 1.960 121.889 119.950 -0.035 0.000 2.394 67 F HA 0.351 4.878 4.527 0.001 0.000 0.340 67 F C 0.494 176.251 175.800 -0.072 0.000 1.105 67 F CA -0.366 57.599 58.000 -0.059 0.000 1.124 67 F CB 1.698 40.694 39.000 -0.006 0.000 1.145 67 F HN 0.068 nan 8.300 nan 0.000 0.505 68 S N 1.071 116.798 115.700 0.046 0.000 2.550 68 S HA 0.878 5.349 4.470 0.001 0.000 0.270 68 S C -0.849 173.695 174.600 -0.093 0.000 1.145 68 S CA -0.828 57.364 58.200 -0.014 0.000 0.852 68 S CB 1.590 64.768 63.200 -0.037 0.000 1.119 68 S HN 0.974 nan 8.310 nan 0.000 0.465 69 G N 0.318 109.086 108.800 -0.053 0.000 2.519 69 G HA2 0.813 4.773 3.960 0.001 0.000 0.307 69 G HA3 0.813 4.773 3.960 0.001 0.000 0.307 69 G C -0.646 174.285 174.900 0.051 0.000 1.266 69 G CA -0.354 44.725 45.100 -0.036 0.000 0.970 69 G HN 1.771 nan 8.290 nan 0.000 0.481 70 S N -0.938 114.838 115.700 0.127 0.000 2.661 70 S HA 0.952 5.422 4.470 0.001 0.000 0.268 70 S C -0.079 174.658 174.600 0.229 0.000 1.162 70 S CA 0.132 58.416 58.200 0.139 0.000 0.817 70 S CB 1.481 64.718 63.200 0.061 0.000 1.141 70 S HN 2.651 nan 8.310 nan 0.000 0.477 71 G N -0.193 108.685 108.800 0.130 0.000 2.354 71 G HA2 0.500 4.461 3.960 0.001 0.000 0.582 71 G HA3 0.500 4.461 3.960 0.001 0.000 0.582 71 G C -0.627 174.213 174.900 -0.101 0.000 1.316 71 G CA 0.330 45.417 45.100 -0.020 0.000 0.995 71 G HN 2.451 nan 8.290 nan 0.000 0.573 72 S N -1.990 113.431 115.700 -0.464 0.000 2.627 72 S HA 0.877 5.347 4.470 0.001 0.000 0.268 72 S C 1.206 175.566 174.600 -0.400 0.000 1.130 72 S CA 0.676 58.717 58.200 -0.266 0.000 0.819 72 S CB 1.074 64.223 63.200 -0.085 0.000 1.100 72 S HN 3.015 nan 8.310 nan 0.000 0.465 73 G N 1.567 110.305 108.800 -0.103 0.000 2.793 73 G HA2 -0.376 3.584 3.960 0.001 0.000 0.334 73 G HA3 -0.376 3.584 3.960 0.001 0.000 0.334 73 G C 0.891 175.781 174.900 -0.016 0.000 1.186 73 G CA 2.045 47.117 45.100 -0.047 0.000 0.960 73 G HN 2.335 nan 8.290 nan 0.000 0.562 74 T N -2.417 112.058 114.554 -0.132 0.000 3.043 74 T HA 0.429 4.779 4.350 0.001 0.000 0.272 74 T C -0.119 174.490 174.700 -0.151 0.000 0.990 74 T CA 0.865 62.968 62.100 0.004 0.000 0.897 74 T CB 0.645 69.538 68.868 0.040 0.000 1.111 74 T HN 0.457 nan 8.240 nan 0.000 0.529 75 D N 1.319 121.393 120.400 -0.543 0.000 2.381 75 D HA 0.516 5.156 4.640 0.001 0.000 0.235 75 D C -1.249 174.581 176.300 -0.783 0.000 1.068 75 D CA -0.230 53.518 54.000 -0.420 0.000 0.832 75 D CB 1.372 42.044 40.800 -0.214 0.000 1.101 75 D HN 0.260 nan 8.370 nan 0.000 0.515 76 F N 0.249 120.333 119.950 0.223 0.000 2.565 76 F HA 0.431 4.958 4.527 0.001 0.000 0.313 76 F C 0.449 176.515 175.800 0.442 0.000 1.091 76 F CA -0.623 57.560 58.000 0.304 0.000 0.915 76 F CB 2.384 41.562 39.000 0.298 0.000 1.208 76 F HN -0.083 nan 8.300 nan 0.000 0.453 77 T N 3.069 117.914 114.554 0.486 0.000 2.893 77 T HA 0.585 4.935 4.350 0.001 0.000 0.293 77 T C -1.664 172.906 174.700 -0.217 0.000 1.027 77 T CA -0.550 61.661 62.100 0.184 0.000 0.988 77 T CB 2.080 71.030 68.868 0.137 0.000 1.043 77 T HN 0.440 nan 8.240 nan 0.000 0.461 78 L N 2.994 123.764 121.223 -0.755 0.000 2.322 78 L HA 0.829 5.170 4.340 0.001 0.000 0.281 78 L C -0.582 175.921 176.870 -0.611 0.000 1.014 78 L CA -0.537 53.689 54.840 -1.023 0.000 0.815 78 L CB 1.282 42.266 42.059 -1.792 0.000 1.247 78 L HN 0.575 nan 8.230 nan 0.000 0.421 79 K N 5.076 125.234 120.400 -0.404 0.000 2.259 79 K HA 0.738 5.058 4.320 0.001 0.000 0.252 79 K C -1.688 174.741 176.600 -0.286 0.000 0.936 79 K CA -0.289 55.816 56.287 -0.304 0.000 0.810 79 K CB 1.319 33.699 32.500 -0.200 0.000 1.143 79 K HN 0.604 nan 8.250 nan 0.000 0.427 80 I N 4.226 124.605 120.570 -0.318 0.000 2.468 80 I HA 0.139 4.309 4.170 0.001 0.000 0.284 80 I C 0.751 176.692 176.117 -0.293 0.000 1.038 80 I CA -0.609 60.446 61.300 -0.409 0.000 1.083 80 I CB 2.046 39.772 38.000 -0.457 0.000 1.223 80 I HN 0.918 nan 8.210 nan 0.000 0.443 81 S N 4.882 120.424 115.700 -0.262 0.000 2.399 81 S HA -0.061 4.410 4.470 0.001 0.000 0.231 81 S C 1.072 175.581 174.600 -0.151 0.000 1.022 81 S CA 0.735 58.830 58.200 -0.175 0.000 0.983 81 S CB 0.050 63.165 63.200 -0.141 0.000 0.803 81 S HN 0.728 nan 8.310 nan 0.000 0.480 82 R N 0.660 121.053 120.500 -0.179 0.000 3.039 82 R HA 0.373 4.713 4.340 0.001 0.000 0.264 82 R C -1.727 174.485 176.300 -0.147 0.000 1.708 82 R CA -0.290 55.731 56.100 -0.131 0.000 1.134 82 R CB 1.327 31.567 30.300 -0.099 0.000 1.386 82 R HN 0.148 nan 8.270 nan 0.000 0.477 83 V N 4.228 124.063 119.914 -0.132 0.000 2.617 83 V HA -0.001 4.119 4.120 0.001 0.000 0.304 83 V C 0.476 176.538 176.094 -0.053 0.000 1.040 83 V CA 0.740 62.978 62.300 -0.104 0.000 1.149 83 V CB 0.850 32.631 31.823 -0.069 0.000 0.914 83 V HN 0.615 nan 8.190 nan 0.000 0.487 84 E N 2.364 122.549 120.200 -0.025 0.000 2.221 84 E HA 0.240 4.590 4.350 0.001 0.000 0.268 84 E C 0.847 177.472 176.600 0.041 0.000 0.933 84 E CA -0.521 55.884 56.400 0.008 0.000 0.809 84 E CB 1.769 31.481 29.700 0.019 0.000 1.190 84 E HN 0.602 nan 8.360 nan 0.000 0.406 85 T N 0.979 115.554 114.554 0.035 0.000 2.737 85 T HA -0.164 4.186 4.350 0.001 0.000 0.269 85 T C 1.299 176.038 174.700 0.065 0.000 1.040 85 T CA 1.452 63.577 62.100 0.042 0.000 1.142 85 T CB 0.065 68.949 68.868 0.026 0.000 0.861 85 T HN 0.265 nan 8.240 nan 0.000 0.456 86 E N 0.932 121.176 120.200 0.074 0.000 2.265 86 E HA -0.092 4.258 4.350 0.001 0.000 0.196 86 E C 1.748 178.433 176.600 0.142 0.000 0.996 86 E CA 0.737 57.193 56.400 0.093 0.000 0.832 86 E CB -0.229 29.526 29.700 0.092 0.000 0.756 86 E HN 0.615 nan 8.360 nan 0.000 0.491 87 D N 0.054 120.568 120.400 0.190 0.000 2.312 87 D HA -0.041 4.599 4.640 0.001 0.000 0.211 87 D C 0.774 177.255 176.300 0.303 0.000 0.964 87 D CA 0.160 54.354 54.000 0.323 0.000 0.877 87 D CB 0.086 41.077 40.800 0.319 0.000 0.924 87 D HN 0.183 nan 8.370 nan 0.000 0.515 88 L N 0.465 121.802 121.223 0.190 0.000 2.514 88 L HA 0.301 4.641 4.340 0.001 0.000 0.280 88 L C 1.328 178.268 176.870 0.116 0.000 1.223 88 L CA 0.481 55.421 54.840 0.168 0.000 0.864 88 L CB 0.311 42.434 42.059 0.107 0.000 1.118 88 L HN 0.128 nan 8.230 nan 0.000 0.494 89 G N 3.203 112.075 108.800 0.119 0.000 2.350 89 G HA2 0.100 4.060 3.960 0.001 0.000 0.282 89 G HA3 0.100 4.060 3.960 0.001 0.000 0.282 89 G C -1.828 173.086 174.900 0.022 0.000 1.314 89 G CA -0.664 44.452 45.100 0.027 0.000 0.915 89 G HN 0.639 nan 8.290 nan 0.000 0.499 90 I N -0.006 120.520 120.570 -0.073 0.000 2.377 90 I HA 0.746 4.917 4.170 0.001 0.000 0.293 90 I C -1.014 174.963 176.117 -0.232 0.000 0.987 90 I CA -1.187 60.050 61.300 -0.105 0.000 1.185 90 I CB 1.005 38.885 38.000 -0.200 0.000 1.341 90 I HN 0.495 nan 8.210 nan 0.000 0.455 91 Y N 6.450 126.709 120.300 -0.067 0.000 2.342 91 Y HA 0.485 5.035 4.550 0.001 0.000 0.334 91 Y C -0.979 174.958 175.900 0.062 0.000 1.067 91 Y CA -0.113 58.061 58.100 0.123 0.000 1.128 91 Y CB 1.213 39.809 38.460 0.227 0.000 1.200 91 Y HN 0.397 nan 8.280 nan 0.000 0.464 92 Y N 1.526 122.110 120.300 0.474 0.000 2.425 92 Y HA 0.531 5.082 4.550 0.001 0.000 0.344 92 Y C -0.017 176.059 175.900 0.292 0.000 0.969 92 Y CA -1.339 56.983 58.100 0.370 0.000 1.052 92 Y CB 1.448 40.098 38.460 0.317 0.000 1.215 92 Y HN 0.761 nan 8.280 nan 0.000 0.451 93 c N 1.634 120.323 118.600 0.148 0.000 2.399 93 c HA 0.878 5.448 4.570 0.001 0.000 0.348 93 c C -0.855 173.268 174.090 0.056 0.000 1.183 93 c CA -1.203 54.894 56.329 -0.386 0.000 2.023 93 c CB 0.756 42.643 42.510 -1.039 0.000 2.361 93 c HN 0.800 nan 8.230 nan 0.000 0.521 94 F N 2.217 122.004 119.950 -0.273 0.000 2.596 94 F HA 0.606 5.134 4.527 0.001 0.000 0.311 94 F C -1.009 174.592 175.800 -0.332 0.000 1.116 94 F CA -0.397 57.416 58.000 -0.311 0.000 0.957 94 F CB 1.785 40.580 39.000 -0.340 0.000 1.250 94 F HN 0.878 nan 8.300 nan 0.000 0.444 95 Q N 3.626 122.686 119.800 -1.233 0.000 2.333 95 Q HA 0.701 5.041 4.340 0.001 0.000 0.267 95 Q C -0.614 174.507 176.000 -1.466 0.000 1.012 95 Q CA -0.541 54.655 55.803 -1.012 0.000 0.824 95 Q CB 1.841 30.253 28.738 -0.544 0.000 1.290 95 Q HN 0.882 nan 8.270 nan 0.000 0.449 96 G N 1.336 109.564 108.800 -0.953 0.000 3.979 96 G HA2 0.108 4.068 3.960 0.001 0.000 0.287 96 G HA3 0.108 4.068 3.960 0.001 0.000 0.287 96 G C 0.324 174.992 174.900 -0.385 0.000 1.011 96 G CA -0.112 44.587 45.100 -0.670 0.000 0.818 96 G HN 0.570 nan 8.290 nan 0.000 0.470 97 S N 0.405 115.920 115.700 -0.308 0.000 2.428 97 S HA 0.099 4.569 4.470 0.001 0.000 0.230 97 S C 0.614 174.838 174.600 -0.627 0.000 1.014 97 S CA 0.457 58.490 58.200 -0.278 0.000 0.957 97 S CB -0.021 62.923 63.200 -0.426 0.000 0.784 97 S HN 0.497 nan 8.310 nan 0.000 0.499 98 H N -1.311 117.608 119.070 -0.251 0.000 2.768 98 H HA 0.379 4.935 4.556 0.001 0.000 0.371 98 H C -1.207 173.946 175.328 -0.292 0.000 1.151 98 H CA -0.941 54.968 56.048 -0.231 0.000 1.165 98 H CB 0.810 30.501 29.762 -0.117 0.000 1.722 98 H HN 0.085 nan 8.280 nan 0.000 0.543 99 F N 2.890 122.884 119.950 0.073 0.000 2.385 99 F HA 0.274 4.801 4.527 0.001 0.000 0.336 99 F C -1.357 174.457 175.800 0.025 0.000 1.100 99 F CA -1.498 56.518 58.000 0.028 0.000 1.116 99 F CB 0.808 39.819 39.000 0.019 0.000 1.166 99 F HN 0.306 nan 8.300 nan 0.000 0.511 100 P HA 0.223 nan 4.420 nan 0.000 0.277 100 P C -0.909 176.443 177.300 0.087 0.000 1.240 100 P CA -0.382 62.855 63.100 0.228 0.000 0.798 100 P CB 1.012 32.802 31.700 0.150 0.000 0.979 101 L N 1.104 122.380 121.223 0.087 0.000 2.456 101 L HA 0.429 4.769 4.340 0.001 0.000 0.272 101 L C 0.759 177.607 176.870 -0.037 0.000 1.189 101 L CA -0.231 54.561 54.840 -0.079 0.000 0.846 101 L CB 0.081 42.240 42.059 0.167 0.000 1.111 101 L HN 0.477 nan 8.230 nan 0.000 0.475 102 A N 3.365 126.023 122.820 -0.270 0.000 2.414 102 A HA 0.799 5.119 4.320 0.001 0.000 0.306 102 A C -1.148 176.372 177.584 -0.106 0.000 1.054 102 A CA -0.439 51.541 52.037 -0.096 0.000 0.724 102 A CB 1.004 19.964 19.000 -0.068 0.000 1.267 102 A HN 0.468 nan 8.150 nan 0.000 0.418 103 F N 0.865 120.907 119.950 0.153 0.000 2.470 103 F HA 0.614 5.142 4.527 0.001 0.000 0.329 103 F C 1.220 177.093 175.800 0.120 0.000 1.072 103 F CA 0.121 58.227 58.000 0.177 0.000 0.989 103 F CB 2.008 41.074 39.000 0.110 0.000 1.193 103 F HN 0.729 nan 8.300 nan 0.000 0.481 104 G N 0.055 109.075 108.800 0.367 0.000 2.528 104 G HA2 0.445 4.405 3.960 0.001 0.000 0.289 104 G HA3 0.445 4.405 3.960 0.001 0.000 0.289 104 G C 0.438 175.534 174.900 0.327 0.000 1.192 104 G CA -0.242 45.010 45.100 0.254 0.000 0.921 104 G HN 0.878 nan 8.290 nan 0.000 0.512 105 A N -0.706 122.251 122.820 0.228 0.000 2.209 105 A HA 0.521 4.842 4.320 0.001 0.000 0.212 105 A C 1.481 179.166 177.584 0.167 0.000 1.158 105 A CA 1.415 53.578 52.037 0.210 0.000 0.742 105 A CB -0.900 18.178 19.000 0.130 0.000 0.790 105 A HN 2.548 nan 8.150 nan 0.000 0.472 106 G N -2.550 106.303 108.800 0.089 0.000 2.675 106 G HA2 0.137 4.098 3.960 0.001 0.000 0.686 106 G HA3 0.137 4.098 3.960 0.001 0.000 0.686 106 G C -0.526 174.336 174.900 -0.065 0.000 1.215 106 G CA -0.364 44.596 45.100 -0.233 0.000 0.777 106 G HN 0.670 nan 8.290 nan 0.000 0.638 107 T N 2.040 116.574 114.554 -0.034 0.000 2.879 107 T HA 0.528 4.878 4.350 0.001 0.000 0.290 107 T C 0.085 174.835 174.700 0.083 0.000 0.993 107 T CA -0.659 61.480 62.100 0.064 0.000 0.975 107 T CB 1.505 70.451 68.868 0.129 0.000 0.981 107 T HN 0.611 nan 8.240 nan 0.000 0.439 108 K N 2.436 122.876 120.400 0.066 0.000 2.258 108 K HA 0.392 4.713 4.320 0.001 0.000 0.284 108 K C -0.732 175.949 176.600 0.135 0.000 1.051 108 K CA -0.819 55.525 56.287 0.095 0.000 0.923 108 K CB 0.870 33.412 32.500 0.070 0.000 1.046 108 K HN 0.249 nan 8.250 nan 0.000 0.474 109 L N 4.508 125.850 121.223 0.199 0.000 2.268 109 L HA 0.187 4.528 4.340 0.001 0.000 0.289 109 L C -0.614 176.348 176.870 0.154 0.000 1.064 109 L CA 0.471 55.422 54.840 0.184 0.000 0.824 109 L CB 0.330 42.570 42.059 0.302 0.000 1.202 109 L HN 0.585 nan 8.230 nan 0.000 0.433 110 E N 3.590 123.875 120.200 0.141 0.000 2.299 110 E HA 0.486 4.836 4.350 0.001 0.000 0.265 110 E C -1.086 175.609 176.600 0.158 0.000 0.911 110 E CA -0.951 55.547 56.400 0.163 0.000 0.789 110 E CB 2.028 31.867 29.700 0.231 0.000 1.246 110 E HN 0.420 nan 8.360 nan 0.000 0.427 111 L N 2.103 123.415 121.223 0.148 0.000 2.331 111 L HA 0.276 4.616 4.340 0.001 0.000 0.278 111 L C 0.393 177.362 176.870 0.165 0.000 1.106 111 L CA -0.155 54.752 54.840 0.112 0.000 0.824 111 L CB 0.534 42.619 42.059 0.043 0.000 1.142 111 L HN 0.335 nan 8.230 nan 0.000 0.443 112 K N 3.719 124.187 120.400 0.112 0.000 2.168 112 K HA 0.517 4.837 4.320 0.001 0.000 0.258 112 K C -0.374 176.124 176.600 -0.171 0.000 1.010 112 K CA -0.337 56.011 56.287 0.102 0.000 0.929 112 K CB 0.853 33.412 32.500 0.099 0.000 0.998 112 K HN 0.707 nan 8.250 nan 0.000 0.479 113 R N 0.146 120.366 120.500 -0.467 0.000 2.764 113 R HA 0.472 4.813 4.340 0.001 0.000 0.276 113 R C -1.699 174.319 176.300 -0.469 0.000 1.021 113 R CA -1.030 54.762 56.100 -0.512 0.000 0.870 113 R CB 0.290 30.226 30.300 -0.607 0.000 1.293 113 R HN 0.493 nan 8.270 nan 0.000 0.469 114 A N 1.030 123.697 122.820 -0.254 0.000 2.407 114 A HA 0.301 4.621 4.320 0.001 0.000 0.248 114 A C -0.582 177.026 177.584 0.040 0.000 1.082 114 A CA -0.177 51.821 52.037 -0.066 0.000 0.785 114 A CB -0.093 18.893 19.000 -0.024 0.000 1.020 114 A HN 0.603 nan 8.150 nan 0.000 0.489 115 D N 0.276 120.802 120.400 0.210 0.000 2.443 115 D HA 0.401 5.041 4.640 0.001 0.000 0.234 115 D C 0.139 176.609 176.300 0.282 0.000 1.172 115 D CA 1.726 55.946 54.000 0.366 0.000 0.878 115 D CB 0.608 41.571 40.800 0.273 0.000 1.204 115 D HN 0.790 nan 8.370 nan 0.000 0.453 116 A N 0.795 123.830 122.820 0.357 0.000 2.429 116 A HA 0.653 4.973 4.320 0.001 0.000 0.289 116 A C -0.426 177.262 177.584 0.173 0.000 1.043 116 A CA -0.613 51.560 52.037 0.228 0.000 0.722 116 A CB 1.219 20.338 19.000 0.198 0.000 1.243 116 A HN 0.558 nan 8.150 nan 0.000 0.415 117 A N 4.155 127.047 122.820 0.119 0.000 2.407 117 A HA 0.704 5.024 4.320 0.001 0.000 0.248 117 A C -2.172 175.421 177.584 0.016 0.000 1.082 117 A CA -1.089 50.970 52.037 0.036 0.000 0.785 117 A CB -0.280 18.764 19.000 0.074 0.000 1.020 117 A HN 0.596 nan 8.150 nan 0.000 0.489 118 P HA 0.228 nan 4.420 nan 0.000 0.278 118 P C -0.590 176.752 177.300 0.070 0.000 1.238 118 P CA -0.072 63.072 63.100 0.073 0.000 0.794 118 P CB 0.897 32.564 31.700 -0.054 0.000 0.955 119 T N 1.904 116.527 114.554 0.115 0.000 2.738 119 T HA 0.284 4.634 4.350 0.001 0.000 0.298 119 T C 0.128 174.899 174.700 0.118 0.000 0.962 119 T CA -0.256 61.902 62.100 0.096 0.000 0.972 119 T CB 0.163 69.091 68.868 0.099 0.000 0.928 119 T HN 0.089 nan 8.240 nan 0.000 0.474 120 V N 3.780 123.741 119.914 0.078 0.000 2.394 120 V HA 0.550 4.670 4.120 0.001 0.000 0.282 120 V C 0.184 176.320 176.094 0.070 0.000 1.031 120 V CA -0.568 61.777 62.300 0.074 0.000 0.881 120 V CB 1.622 33.445 31.823 -0.000 0.000 0.982 120 V HN 0.886 nan 8.190 nan 0.000 0.451 121 S N 4.729 120.507 115.700 0.130 0.000 2.536 121 S HA 0.705 5.176 4.470 0.001 0.000 0.287 121 S C -0.681 173.859 174.600 -0.101 0.000 1.101 121 S CA -0.442 57.763 58.200 0.007 0.000 0.950 121 S CB 1.992 65.313 63.200 0.202 0.000 1.056 121 S HN 0.676 nan 8.310 nan 0.000 0.481 122 I N 2.593 122.927 120.570 -0.393 0.000 2.530 122 I HA 0.637 4.807 4.170 0.001 0.000 0.297 122 I C -1.931 173.828 176.117 -0.597 0.000 1.011 122 I CA -1.046 60.139 61.300 -0.191 0.000 1.107 122 I CB 0.959 39.028 38.000 0.114 0.000 1.285 122 I HN 0.549 nan 8.210 nan 0.000 0.436 123 F N 7.751 127.727 119.950 0.043 0.000 2.539 123 F HA 0.517 5.044 4.527 0.001 0.000 0.328 123 F C -2.234 173.417 175.800 -0.249 0.000 1.148 123 F CA -2.204 55.720 58.000 -0.127 0.000 0.940 123 F CB 1.300 40.235 39.000 -0.109 0.000 1.194 123 F HN 0.237 nan 8.300 nan 0.000 0.438 124 P HA 0.233 nan 4.420 nan 0.000 0.274 124 P C -2.670 174.410 177.300 -0.367 0.000 1.256 124 P CA -1.474 61.223 63.100 -0.672 0.000 0.795 124 P CB 0.272 31.263 31.700 -1.181 0.000 1.038 125 P HA -0.004 nan 4.420 nan 0.000 0.267 125 P C 0.232 177.372 177.300 -0.266 0.000 1.201 125 P CA 0.412 63.258 63.100 -0.422 0.000 0.775 125 P CB 0.090 31.370 31.700 -0.700 0.000 0.854 126 S N 0.252 115.843 115.700 -0.182 0.000 2.617 126 S HA 0.189 4.660 4.470 0.001 0.000 0.269 126 S C 1.163 175.703 174.600 -0.099 0.000 1.292 126 S CA -0.359 57.772 58.200 -0.116 0.000 1.010 126 S CB 0.751 63.900 63.200 -0.084 0.000 0.944 126 S HN 0.303 nan 8.310 nan 0.000 0.536 127 S N 1.091 116.753 115.700 -0.063 0.000 2.399 127 S HA -0.105 4.365 4.470 0.001 0.000 0.231 127 S C 1.741 176.318 174.600 -0.039 0.000 1.022 127 S CA 1.277 59.453 58.200 -0.040 0.000 0.983 127 S CB -0.475 62.712 63.200 -0.022 0.000 0.803 127 S HN 0.823 nan 8.310 nan 0.000 0.480 128 E N 1.353 121.528 120.200 -0.042 0.000 2.031 128 E HA -0.239 4.111 4.350 0.001 0.000 0.193 128 E C 2.270 178.844 176.600 -0.045 0.000 0.994 128 E CA 1.047 57.425 56.400 -0.037 0.000 0.800 128 E CB -0.277 29.402 29.700 -0.036 0.000 0.752 128 E HN 0.555 nan 8.360 nan 0.000 0.447 129 Q N 1.052 120.814 119.800 -0.063 0.000 2.084 129 Q HA -0.172 4.169 4.340 0.001 0.000 0.202 129 Q C 2.354 178.312 176.000 -0.070 0.000 0.978 129 Q CA 0.984 56.743 55.803 -0.073 0.000 0.844 129 Q CB -0.040 28.636 28.738 -0.104 0.000 0.898 129 Q HN 0.262 nan 8.270 nan 0.000 0.426 130 L N -0.107 121.070 121.223 -0.077 0.000 1.970 130 L HA -0.234 4.106 4.340 0.001 0.000 0.212 130 L C 2.588 179.445 176.870 -0.022 0.000 1.071 130 L CA 1.800 56.609 54.840 -0.051 0.000 0.751 130 L CB -1.054 40.983 42.059 -0.036 0.000 0.889 130 L HN 0.281 nan 8.230 nan 0.000 0.432 131 T N -0.217 114.325 114.554 -0.020 0.000 2.620 131 T HA -0.247 4.104 4.350 0.001 0.000 0.267 131 T C 1.864 176.558 174.700 -0.011 0.000 1.044 131 T CA 2.085 64.178 62.100 -0.011 0.000 1.161 131 T CB -0.372 68.489 68.868 -0.012 0.000 0.862 131 T HN 0.571 nan 8.240 nan 0.000 0.438 132 S N 0.337 116.026 115.700 -0.019 0.000 2.603 132 S HA 0.283 4.754 4.470 0.001 0.000 0.229 132 S C 1.622 176.212 174.600 -0.016 0.000 0.972 132 S CA 0.732 58.921 58.200 -0.018 0.000 0.935 132 S CB -0.425 62.761 63.200 -0.023 0.000 0.769 132 S HN 0.899 nan 8.310 nan 0.000 0.536 133 G N -0.407 108.384 108.800 -0.014 0.000 2.132 133 G HA2 -0.039 3.921 3.960 0.001 0.000 0.234 133 G HA3 -0.039 3.921 3.960 0.001 0.000 0.234 133 G C 0.270 175.161 174.900 -0.015 0.000 0.989 133 G CA -0.222 44.874 45.100 -0.007 0.000 0.676 133 G HN 1.124 nan 8.290 nan 0.000 0.522 134 G N -1.317 107.461 108.800 -0.037 0.000 2.597 134 G HA2 0.908 4.868 3.960 0.001 0.000 0.317 134 G HA3 0.908 4.868 3.960 0.001 0.000 0.317 134 G C -0.281 174.559 174.900 -0.100 0.000 1.230 134 G CA -0.210 44.856 45.100 -0.056 0.000 0.996 134 G HN 1.724 nan 8.290 nan 0.000 0.490 135 A N 0.390 123.132 122.820 -0.131 0.000 2.768 135 A HA 0.642 4.963 4.320 0.001 0.000 0.298 135 A C -0.351 177.078 177.584 -0.257 0.000 1.159 135 A CA -0.411 51.474 52.037 -0.253 0.000 0.783 135 A CB 0.639 19.509 19.000 -0.217 0.000 1.333 135 A HN 0.699 nan 8.150 nan 0.000 0.412 136 S N 0.788 116.333 115.700 -0.258 0.000 2.437 136 S HA 0.580 5.051 4.470 0.001 0.000 0.305 136 S C -0.079 174.369 174.600 -0.254 0.000 1.109 136 S CA -0.520 57.544 58.200 -0.227 0.000 1.099 136 S CB 1.552 64.653 63.200 -0.165 0.000 1.004 136 S HN 0.609 nan 8.310 nan 0.000 0.475 137 V N 4.194 123.945 119.914 -0.271 0.000 2.347 137 V HA 0.425 4.545 4.120 0.001 0.000 0.280 137 V C -0.085 175.955 176.094 -0.090 0.000 1.021 137 V CA -0.611 61.583 62.300 -0.176 0.000 0.847 137 V CB 1.187 32.876 31.823 -0.224 0.000 0.990 137 V HN 0.674 nan 8.190 nan 0.000 0.444 138 V N 3.684 123.647 119.914 0.083 0.000 2.732 138 V HA 0.558 4.679 4.120 0.001 0.000 0.310 138 V C -0.185 176.067 176.094 0.264 0.000 1.053 138 V CA -0.496 61.845 62.300 0.068 0.000 0.957 138 V CB 1.959 33.634 31.823 -0.247 0.000 1.018 138 V HN 0.983 nan 8.190 nan 0.000 0.452 139 c N 4.817 123.479 118.600 0.105 0.000 2.551 139 c HA 0.709 5.279 4.570 0.001 0.000 0.332 139 c C -1.225 172.811 174.090 -0.090 0.000 1.139 139 c CA -0.661 55.702 56.329 0.055 0.000 1.328 139 c CB 0.179 42.654 42.510 -0.059 0.000 1.903 139 c HN 0.666 nan 8.230 nan 0.000 0.459 140 F N 6.050 126.158 119.950 0.264 0.000 2.427 140 F HA 0.679 5.206 4.527 0.001 0.000 0.346 140 F C -0.142 175.742 175.800 0.140 0.000 1.120 140 F CA -0.966 57.144 58.000 0.184 0.000 1.033 140 F CB 1.434 40.559 39.000 0.209 0.000 1.126 140 F HN 0.265 nan 8.300 nan 0.000 0.462 141 L N 4.344 125.767 121.223 0.335 0.000 2.324 141 L HA 0.400 4.741 4.340 0.001 0.000 0.274 141 L C -0.516 176.600 176.870 0.410 0.000 1.012 141 L CA -0.403 54.581 54.840 0.240 0.000 0.859 141 L CB 0.579 42.678 42.059 0.067 0.000 1.224 141 L HN 0.510 nan 8.230 nan 0.000 0.429 142 N N 1.941 120.838 118.700 0.327 0.000 2.384 142 N HA 0.427 5.167 4.740 0.001 0.000 0.301 142 N C -0.480 175.164 175.510 0.223 0.000 1.133 142 N CA -1.007 52.201 53.050 0.262 0.000 0.853 142 N CB 0.863 39.425 38.487 0.126 0.000 1.241 142 N HN 0.473 nan 8.380 nan 0.000 0.502 143 N N 0.159 118.903 118.700 0.073 0.000 2.705 143 N HA -0.206 4.534 4.740 0.001 0.000 0.255 143 N C -1.355 174.195 175.510 0.066 0.000 1.008 143 N CA 0.692 53.740 53.050 -0.003 0.000 0.742 143 N CB -1.429 37.068 38.487 0.017 0.000 0.906 143 N HN 0.400 nan 8.380 nan 0.000 0.541 144 F N -2.046 117.966 119.950 0.103 0.000 2.457 144 F HA 0.844 5.371 4.527 0.001 0.000 0.330 144 F C -0.026 175.952 175.800 0.296 0.000 1.069 144 F CA -1.438 56.584 58.000 0.037 0.000 1.009 144 F CB 1.089 39.934 39.000 -0.258 0.000 1.276 144 F HN 0.028 nan 8.300 nan 0.000 0.492 145 Y N 1.454 121.989 120.300 0.392 0.000 2.409 145 Y HA 0.367 4.917 4.550 0.000 0.000 0.321 145 Y C -2.938 173.266 175.900 0.506 0.000 1.209 145 Y CA -2.352 56.006 58.100 0.429 0.000 1.086 145 Y CB 1.766 40.386 38.460 0.266 0.000 1.320 145 Y HN 0.526 nan 8.280 nan 0.000 0.440 146 P HA 0.004 nan 4.420 nan 0.000 0.273 146 P C -0.182 177.042 177.300 -0.127 0.000 1.258 146 P CA 0.219 62.912 63.100 -0.678 0.000 0.802 146 P CB 0.857 32.287 31.700 -0.449 0.000 1.040 147 K N -0.741 119.349 120.400 -0.517 0.000 2.296 147 K HA -0.029 4.291 4.320 0.001 0.000 0.200 147 K C -0.343 176.276 176.600 0.033 0.000 1.048 147 K CA 0.643 56.620 56.287 -0.517 0.000 0.966 147 K CB -0.741 30.919 32.500 -1.401 0.000 0.754 147 K HN 0.276 nan 8.250 nan 0.000 0.466 148 D N 1.838 122.197 120.400 -0.069 0.000 2.450 148 D HA 0.272 4.912 4.640 0.001 0.000 0.247 148 D C -0.471 175.831 176.300 0.003 0.000 1.162 148 D CA 0.371 54.333 54.000 -0.064 0.000 0.879 148 D CB 0.840 41.563 40.800 -0.128 0.000 1.163 148 D HN 0.261 nan 8.370 nan 0.000 0.472 149 I N 1.310 121.872 120.570 -0.012 0.000 2.771 149 I HA 0.214 4.385 4.170 0.001 0.000 0.291 149 I C -1.893 174.218 176.117 -0.010 0.000 1.527 149 I CA -0.758 60.513 61.300 -0.048 0.000 1.024 149 I CB 1.613 39.437 38.000 -0.294 0.000 1.388 149 I HN 0.228 nan 8.210 nan 0.000 0.447 150 N N 5.337 124.020 118.700 -0.028 0.000 2.321 150 N HA 0.585 5.325 4.740 0.001 0.000 0.299 150 N C -1.525 173.964 175.510 -0.034 0.000 1.048 150 N CA -0.382 52.667 53.050 -0.002 0.000 0.836 150 N CB 3.035 41.515 38.487 -0.011 0.000 1.269 150 N HN 0.320 nan 8.380 nan 0.000 0.486 151 V N 1.302 121.205 119.914 -0.019 0.000 2.656 151 V HA 0.482 4.602 4.120 0.001 0.000 0.307 151 V C -0.864 175.169 176.094 -0.102 0.000 1.051 151 V CA -0.643 61.594 62.300 -0.105 0.000 0.893 151 V CB 1.792 33.541 31.823 -0.122 0.000 0.999 151 V HN 0.588 nan 8.190 nan 0.000 0.426 152 K N 5.824 126.115 120.400 -0.182 0.000 2.426 152 K HA 0.425 4.746 4.320 0.001 0.000 0.254 152 K C -1.827 174.669 176.600 -0.173 0.000 0.936 152 K CA -0.592 55.633 56.287 -0.103 0.000 0.801 152 K CB 1.456 33.923 32.500 -0.055 0.000 1.139 152 K HN 0.734 nan 8.250 nan 0.000 0.424 153 W N 3.464 124.766 121.300 0.003 0.000 2.417 153 W HA 0.397 5.058 4.660 0.000 0.000 0.317 153 W C -0.106 176.395 176.519 -0.029 0.000 1.121 153 W CA -0.580 56.765 57.345 -0.000 0.000 1.208 153 W CB 1.448 30.919 29.460 0.018 0.000 1.253 153 W HN 0.255 nan 8.180 nan 0.000 0.533 154 K N 3.975 124.509 120.400 0.223 0.000 2.443 154 K HA 0.551 4.872 4.320 0.001 0.000 0.252 154 K C -1.082 175.500 176.600 -0.031 0.000 0.933 154 K CA -0.752 55.568 56.287 0.055 0.000 0.792 154 K CB 2.021 34.516 32.500 -0.009 0.000 1.185 154 K HN 0.354 nan 8.250 nan 0.000 0.425 155 I N 2.900 123.374 120.570 -0.160 0.000 2.410 155 I HA 0.136 4.306 4.170 0.001 0.000 0.286 155 I C -0.576 175.321 176.117 -0.366 0.000 1.009 155 I CA -0.459 60.587 61.300 -0.423 0.000 1.111 155 I CB 1.608 39.282 38.000 -0.544 0.000 1.262 155 I HN 0.695 nan 8.210 nan 0.000 0.443 156 D N 5.294 125.476 120.400 -0.363 0.000 2.772 156 D HA -0.187 4.454 4.640 0.001 0.000 0.233 156 D C 1.135 177.359 176.300 -0.128 0.000 1.143 156 D CA 1.705 55.585 54.000 -0.200 0.000 0.700 156 D CB -0.866 39.881 40.800 -0.088 0.000 1.076 156 D HN 1.144 nan 8.370 nan 0.000 0.430 157 G N -1.712 107.010 108.800 -0.129 0.000 2.253 157 G HA2 -0.307 3.654 3.960 0.001 0.000 0.251 157 G HA3 -0.307 3.654 3.960 0.001 0.000 0.251 157 G C 0.435 175.297 174.900 -0.063 0.000 0.998 157 G CA 0.497 45.548 45.100 -0.081 0.000 0.621 157 G HN 0.603 nan 8.290 nan 0.000 0.524 158 S N 0.739 116.394 115.700 -0.075 0.000 2.508 158 S HA 0.517 4.987 4.470 0.001 0.000 0.284 158 S C 0.066 174.642 174.600 -0.039 0.000 1.192 158 S CA -0.506 57.663 58.200 -0.051 0.000 1.070 158 S CB 2.099 65.270 63.200 -0.050 0.000 1.004 158 S HN 0.473 nan 8.310 nan 0.000 0.493 159 E N 1.226 121.420 120.200 -0.009 0.000 2.384 159 E HA 0.112 4.462 4.350 0.001 0.000 0.266 159 E C -0.300 176.320 176.600 0.032 0.000 1.012 159 E CA -0.241 56.173 56.400 0.024 0.000 0.901 159 E CB 0.458 30.174 29.700 0.027 0.000 0.967 159 E HN 0.269 nan 8.360 nan 0.000 0.435 160 R N 2.890 123.438 120.500 0.079 0.000 2.352 160 R HA 0.111 4.451 4.340 0.001 0.000 0.304 160 R C -0.205 176.159 176.300 0.107 0.000 1.104 160 R CA -0.211 55.927 56.100 0.064 0.000 0.991 160 R CB 0.469 30.789 30.300 0.034 0.000 1.140 160 R HN 0.491 nan 8.270 nan 0.000 0.540 161 Q N 0.670 120.516 119.800 0.076 0.000 2.269 161 Q HA 0.171 4.512 4.340 0.001 0.000 0.201 161 Q C 0.260 176.300 176.000 0.067 0.000 0.946 161 Q CA 0.633 56.488 55.803 0.087 0.000 0.877 161 Q CB 0.061 28.838 28.738 0.065 0.000 0.963 161 Q HN 0.368 nan 8.270 nan 0.000 0.472 162 N N 0.506 119.228 118.700 0.036 0.000 2.518 162 N HA 0.303 5.044 4.740 0.001 0.000 0.283 162 N C 0.277 175.782 175.510 -0.009 0.000 1.119 162 N CA 0.931 53.992 53.050 0.019 0.000 0.983 162 N CB 1.001 39.496 38.487 0.014 0.000 1.139 162 N HN 0.394 nan 8.380 nan 0.000 0.465 163 G N 1.217 110.009 108.800 -0.012 0.000 2.149 163 G HA2 -0.199 3.762 3.960 0.001 0.000 0.235 163 G HA3 -0.199 3.762 3.960 0.001 0.000 0.235 163 G C -0.438 174.414 174.900 -0.079 0.000 1.018 163 G CA 0.081 45.154 45.100 -0.045 0.000 0.728 163 G HN 0.462 nan 8.290 nan 0.000 0.508 164 V N 0.635 120.531 119.914 -0.030 0.000 2.513 164 V HA 0.758 4.878 4.120 0.001 0.000 0.299 164 V C 0.464 176.573 176.094 0.026 0.000 1.035 164 V CA -0.795 61.498 62.300 -0.011 0.000 0.889 164 V CB 2.046 33.933 31.823 0.107 0.000 0.988 164 V HN 0.290 nan 8.190 nan 0.000 0.440 165 L N 4.665 125.894 121.223 0.010 0.000 2.376 165 L HA 0.555 4.895 4.340 0.001 0.000 0.275 165 L C -0.449 176.393 176.870 -0.046 0.000 0.987 165 L CA -0.254 54.584 54.840 -0.004 0.000 0.828 165 L CB 1.790 43.836 42.059 -0.023 0.000 1.249 165 L HN 0.705 nan 8.230 nan 0.000 0.409 166 N N 1.489 120.113 118.700 -0.126 0.000 2.314 166 N HA 0.567 5.307 4.740 0.001 0.000 0.304 166 N C -1.236 173.808 175.510 -0.777 0.000 1.073 166 N CA -0.499 52.294 53.050 -0.428 0.000 0.822 166 N CB 2.364 40.572 38.487 -0.465 0.000 1.280 166 N HN 0.318 nan 8.380 nan 0.000 0.489 167 S N 0.993 116.181 115.700 -0.855 0.000 2.541 167 S HA 0.560 5.030 4.470 0.001 0.000 0.280 167 S C -1.810 172.385 174.600 -0.675 0.000 1.112 167 S CA -0.665 57.170 58.200 -0.607 0.000 0.925 167 S CB 0.865 63.960 63.200 -0.174 0.000 1.067 167 S HN 0.472 nan 8.310 nan 0.000 0.479 168 W N 2.910 124.299 121.300 0.148 0.000 2.785 168 W HA 0.346 5.007 4.660 0.001 0.000 0.333 168 W C 0.218 176.820 176.519 0.138 0.000 1.062 168 W CA -0.790 56.658 57.345 0.172 0.000 1.233 168 W CB 1.432 30.998 29.460 0.177 0.000 1.413 168 W HN 0.754 nan 8.180 nan 0.000 0.489 169 T N -1.118 113.621 114.554 0.309 0.000 2.899 169 T HA 0.238 4.588 4.350 0.001 0.000 0.284 169 T C 0.072 174.901 174.700 0.216 0.000 1.004 169 T CA -0.583 61.629 62.100 0.186 0.000 1.043 169 T CB 1.663 70.581 68.868 0.084 0.000 1.013 169 T HN 0.169 nan 8.240 nan 0.000 0.518 170 D N 0.705 121.184 120.400 0.131 0.000 2.377 170 D HA 0.102 4.742 4.640 0.001 0.000 0.245 170 D C 0.423 176.707 176.300 -0.027 0.000 1.196 170 D CA -0.326 53.746 54.000 0.120 0.000 0.962 170 D CB 0.455 41.300 40.800 0.075 0.000 1.127 170 D HN 0.728 nan 8.370 nan 0.000 0.471 171 Q N 0.913 120.624 119.800 -0.148 0.000 2.263 171 Q HA -0.075 4.265 4.340 0.001 0.000 0.289 171 Q C -0.645 175.167 176.000 -0.314 0.000 1.061 171 Q CA -0.010 55.438 55.803 -0.592 0.000 0.927 171 Q CB 0.394 28.838 28.738 -0.490 0.000 1.154 171 Q HN 0.251 nan 8.270 nan 0.000 0.378 172 D N 1.545 121.744 120.400 -0.335 0.000 2.458 172 D HA -0.056 4.585 4.640 0.001 0.000 0.243 172 D C 0.754 176.970 176.300 -0.140 0.000 1.146 172 D CA 0.638 54.527 54.000 -0.186 0.000 0.877 172 D CB 0.856 41.557 40.800 -0.165 0.000 1.176 172 D HN 0.601 nan 8.370 nan 0.000 0.461 173 S N 2.960 118.606 115.700 -0.090 0.000 2.515 173 S HA -0.096 4.375 4.470 0.001 0.000 0.231 173 S C 1.518 176.083 174.600 -0.059 0.000 0.987 173 S CA 0.399 58.561 58.200 -0.063 0.000 0.936 173 S CB 0.109 63.284 63.200 -0.041 0.000 0.766 173 S HN 0.522 nan 8.310 nan 0.000 0.528 174 K N 1.757 122.117 120.400 -0.066 0.000 2.159 174 K HA -0.007 4.313 4.320 0.001 0.000 0.210 174 K C 1.050 177.611 176.600 -0.065 0.000 1.026 174 K CA 1.284 57.537 56.287 -0.056 0.000 0.959 174 K CB -0.083 32.387 32.500 -0.050 0.000 0.890 174 K HN 0.435 nan 8.250 nan 0.000 0.459 175 D N -0.757 119.596 120.400 -0.078 0.000 2.339 175 D HA 0.070 4.710 4.640 0.001 0.000 0.217 175 D C -0.159 176.074 176.300 -0.112 0.000 1.050 175 D CA 0.137 54.088 54.000 -0.082 0.000 0.856 175 D CB 0.635 41.394 40.800 -0.067 0.000 0.922 175 D HN 0.098 nan 8.370 nan 0.000 0.518 176 S N -1.070 114.550 115.700 -0.134 0.000 3.476 176 S HA -0.200 4.270 4.470 0.001 0.000 0.309 176 S C 0.620 175.104 174.600 -0.194 0.000 1.222 176 S CA 1.061 59.161 58.200 -0.167 0.000 0.922 176 S CB -2.584 60.533 63.200 -0.138 0.000 1.023 176 S HN 0.831 nan 8.310 nan 0.000 0.591 177 T N -1.583 112.843 114.554 -0.213 0.000 2.893 177 T HA 0.780 5.131 4.350 0.001 0.000 0.279 177 T C -0.306 174.083 174.700 -0.518 0.000 0.991 177 T CA -0.628 61.374 62.100 -0.163 0.000 0.950 177 T CB 0.945 69.768 68.868 -0.074 0.000 1.223 177 T HN 0.159 nan 8.240 nan 0.000 0.585 178 Y N -1.044 119.014 120.300 -0.404 0.000 2.570 178 Y HA 0.700 5.250 4.550 0.000 0.000 0.345 178 Y C 0.257 175.660 175.900 -0.829 0.000 1.014 178 Y CA -0.942 56.806 58.100 -0.586 0.000 1.063 178 Y CB 2.610 40.656 38.460 -0.690 0.000 1.272 178 Y HN 0.790 nan 8.280 nan 0.000 0.477 179 S N 2.282 117.874 115.700 -0.179 0.000 2.564 179 S HA 0.802 5.273 4.470 0.001 0.000 0.274 179 S C -1.221 173.588 174.600 0.348 0.000 1.124 179 S CA -0.954 57.314 58.200 0.114 0.000 0.869 179 S CB 1.892 65.124 63.200 0.054 0.000 1.105 179 S HN 0.644 nan 8.310 nan 0.000 0.472 180 M N 0.783 120.649 119.600 0.443 0.000 2.470 180 M HA 0.755 5.235 4.480 0.001 0.000 0.285 180 M C -1.140 175.275 176.300 0.192 0.000 1.213 180 M CA -0.523 54.914 55.300 0.228 0.000 0.901 180 M CB 2.154 34.902 32.600 0.247 0.000 1.718 180 M HN 0.573 nan 8.290 nan 0.000 0.469 181 S N 1.469 117.205 115.700 0.058 0.000 2.578 181 S HA 0.834 5.304 4.470 0.001 0.000 0.301 181 S C -0.720 173.858 174.600 -0.037 0.000 1.091 181 S CA -0.649 57.646 58.200 0.157 0.000 1.032 181 S CB 1.907 65.269 63.200 0.269 0.000 1.064 181 S HN 0.877 nan 8.310 nan 0.000 0.508 182 S N 0.993 116.706 115.700 0.023 0.000 2.672 182 S HA 0.622 5.092 4.470 0.001 0.000 0.291 182 S C -1.273 173.473 174.600 0.243 0.000 1.145 182 S CA -0.462 57.821 58.200 0.139 0.000 1.013 182 S CB 1.088 64.419 63.200 0.219 0.000 1.017 182 S HN 0.814 nan 8.310 nan 0.000 0.487 183 T N 5.364 119.983 114.554 0.110 0.000 2.809 183 T HA 0.411 4.762 4.350 0.001 0.000 0.284 183 T C -0.691 173.901 174.700 -0.180 0.000 0.992 183 T CA -0.419 61.668 62.100 -0.022 0.000 0.957 183 T CB 0.952 69.776 68.868 -0.073 0.000 0.942 183 T HN 0.637 nan 8.240 nan 0.000 0.439 184 L N 3.711 124.638 121.223 -0.494 0.000 2.264 184 L HA 0.563 4.903 4.340 0.001 0.000 0.289 184 L C 0.027 176.672 176.870 -0.376 0.000 1.044 184 L CA -0.249 54.204 54.840 -0.645 0.000 0.807 184 L CB 1.107 42.390 42.059 -1.294 0.000 1.192 184 L HN 0.583 nan 8.230 nan 0.000 0.425 185 T N 5.078 119.491 114.554 -0.235 0.000 2.770 185 T HA 0.616 4.967 4.350 0.001 0.000 0.283 185 T C -0.236 174.399 174.700 -0.109 0.000 0.988 185 T CA -0.339 61.666 62.100 -0.159 0.000 0.957 185 T CB 0.663 69.464 68.868 -0.111 0.000 0.930 185 T HN 0.459 nan 8.240 nan 0.000 0.443 186 L N 3.030 124.203 121.223 -0.082 0.000 2.426 186 L HA 0.785 5.126 4.340 0.001 0.000 0.260 186 L C 0.680 177.551 176.870 0.001 0.000 1.233 186 L CA -0.994 53.839 54.840 -0.011 0.000 1.267 186 L CB 1.244 43.342 42.059 0.065 0.000 1.814 186 L HN 0.727 nan 8.230 nan 0.000 0.561 187 T N -3.815 110.769 114.554 0.050 0.000 2.924 187 T HA 0.335 4.685 4.350 0.001 0.000 0.291 187 T C 0.534 175.285 174.700 0.085 0.000 1.045 187 T CA -0.715 61.410 62.100 0.043 0.000 1.015 187 T CB 1.744 70.637 68.868 0.042 0.000 1.103 187 T HN 0.540 nan 8.240 nan 0.000 0.496 188 K N 0.703 121.140 120.400 0.061 0.000 2.044 188 K HA -0.233 4.087 4.320 0.001 0.000 0.210 188 K C 1.287 177.970 176.600 0.138 0.000 1.049 188 K CA 2.443 58.789 56.287 0.098 0.000 0.927 188 K CB -0.448 32.085 32.500 0.055 0.000 0.713 188 K HN 0.711 nan 8.250 nan 0.000 0.443 189 D N -0.015 120.439 120.400 0.089 0.000 2.144 189 D HA -0.144 4.497 4.640 0.001 0.000 0.199 189 D C 1.818 178.169 176.300 0.086 0.000 0.984 189 D CA 1.122 55.165 54.000 0.071 0.000 0.834 189 D CB 0.093 40.919 40.800 0.043 0.000 0.955 189 D HN 0.348 nan 8.370 nan 0.000 0.465 190 E N -0.808 119.463 120.200 0.119 0.000 2.047 190 E HA -0.212 4.139 4.350 0.001 0.000 0.191 190 E C 1.897 178.659 176.600 0.270 0.000 0.987 190 E CA 0.568 57.066 56.400 0.163 0.000 0.799 190 E CB -0.106 29.687 29.700 0.156 0.000 0.752 190 E HN 0.358 nan 8.360 nan 0.000 0.449 191 Y N 1.623 122.013 120.300 0.151 0.000 2.165 191 Y HA -0.204 4.347 4.550 0.001 0.000 0.286 191 Y C 1.789 177.831 175.900 0.236 0.000 1.155 191 Y CA 2.037 60.248 58.100 0.185 0.000 1.164 191 Y CB -0.072 38.395 38.460 0.012 0.000 0.978 191 Y HN 0.050 nan 8.280 nan 0.000 0.513 192 E N -0.387 119.838 120.200 0.042 0.000 2.347 192 E HA -0.077 4.273 4.350 0.001 0.000 0.196 192 E C 1.971 178.516 176.600 -0.091 0.000 1.008 192 E CA 0.312 56.675 56.400 -0.061 0.000 0.852 192 E CB -0.037 29.688 29.700 0.043 0.000 0.783 192 E HN 0.376 nan 8.360 nan 0.000 0.505 193 R N -0.069 120.370 120.500 -0.103 0.000 2.323 193 R HA 0.030 4.370 4.340 0.001 0.000 0.198 193 R C 0.164 176.128 176.300 -0.559 0.000 0.988 193 R CA 0.483 56.407 56.100 -0.292 0.000 1.041 193 R CB 0.176 30.279 30.300 -0.330 0.000 0.926 193 R HN 0.213 nan 8.270 nan 0.000 0.476 194 H N -2.390 116.633 119.070 -0.079 0.000 2.907 194 H HA 0.195 4.752 4.556 0.001 0.000 0.361 194 H C 0.095 175.327 175.328 -0.159 0.000 1.194 194 H CA -0.739 55.217 56.048 -0.154 0.000 1.152 194 H CB 1.687 31.290 29.762 -0.264 0.000 1.867 194 H HN -0.110 nan 8.280 nan 0.000 0.561 195 N N -0.342 118.303 118.700 -0.092 0.000 2.419 195 N HA 0.014 4.754 4.740 0.001 0.000 0.216 195 N C -0.531 174.897 175.510 -0.136 0.000 1.118 195 N CA 0.237 53.253 53.050 -0.056 0.000 0.850 195 N CB 1.016 39.479 38.487 -0.040 0.000 1.292 195 N HN 0.264 nan 8.380 nan 0.000 0.467 196 S N 0.561 116.045 115.700 -0.360 0.000 2.442 196 S HA 0.456 4.927 4.470 0.001 0.000 0.297 196 S C -1.380 172.759 174.600 -0.769 0.000 1.131 196 S CA -0.291 57.666 58.200 -0.405 0.000 1.092 196 S CB 0.773 63.825 63.200 -0.247 0.000 0.998 196 S HN 0.158 nan 8.310 nan 0.000 0.478 197 Y N 1.232 121.249 120.300 -0.471 0.000 2.332 197 Y HA 0.383 4.934 4.550 0.000 0.000 0.326 197 Y C 0.430 176.188 175.900 -0.237 0.000 0.978 197 Y CA -0.650 57.209 58.100 -0.401 0.000 1.205 197 Y CB 1.698 39.728 38.460 -0.717 0.000 1.131 197 Y HN 0.428 nan 8.280 nan 0.000 0.462 198 T N 2.734 117.333 114.554 0.074 0.000 2.829 198 T HA 0.354 4.704 4.350 0.001 0.000 0.280 198 T C -1.142 173.539 174.700 -0.032 0.000 0.999 198 T CA -0.514 61.602 62.100 0.028 0.000 0.983 198 T CB 1.110 69.954 68.868 -0.039 0.000 0.968 198 T HN 0.709 nan 8.240 nan 0.000 0.446 199 c N 4.331 122.792 118.600 -0.233 0.000 2.301 199 c HA 0.573 5.143 4.570 0.001 0.000 0.323 199 c C -0.376 173.505 174.090 -0.347 0.000 1.265 199 c CA -0.481 55.485 56.329 -0.605 0.000 1.503 199 c CB -0.694 41.380 42.510 -0.728 0.000 2.195 199 c HN 0.926 nan 8.230 nan 0.000 0.477 200 E N 3.724 123.728 120.200 -0.327 0.000 2.176 200 E HA 0.620 4.970 4.350 0.001 0.000 0.267 200 E C -0.699 175.792 176.600 -0.181 0.000 0.893 200 E CA -0.309 55.975 56.400 -0.193 0.000 0.761 200 E CB 1.984 31.607 29.700 -0.129 0.000 1.133 200 E HN 0.822 nan 8.360 nan 0.000 0.409 201 A N 2.503 125.243 122.820 -0.134 0.000 2.303 201 A HA 0.495 4.816 4.320 0.001 0.000 0.320 201 A C -0.370 177.174 177.584 -0.067 0.000 1.192 201 A CA -0.622 51.346 52.037 -0.116 0.000 0.821 201 A CB 0.976 19.899 19.000 -0.128 0.000 1.188 201 A HN 0.489 nan 8.150 nan 0.000 0.492 202 T N 2.772 117.293 114.554 -0.055 0.000 2.801 202 T HA 0.448 4.798 4.350 0.001 0.000 0.306 202 T C -0.604 174.095 174.700 -0.000 0.000 1.020 202 T CA 0.139 62.223 62.100 -0.026 0.000 0.948 202 T CB -0.070 68.777 68.868 -0.035 0.000 0.962 202 T HN 0.738 nan 8.240 nan 0.000 0.465 203 H N 1.781 120.800 119.070 -0.087 0.000 2.670 203 H HA 0.448 5.004 4.556 0.001 0.000 0.361 203 H C 1.036 176.345 175.328 -0.033 0.000 1.169 203 H CA -1.116 54.884 56.048 -0.080 0.000 1.198 203 H CB 1.452 31.166 29.762 -0.080 0.000 1.700 203 H HN 0.404 nan 8.280 nan 0.000 0.542 204 K N -0.044 120.014 120.400 -0.569 0.000 2.504 204 K HA -0.054 4.266 4.320 0.001 0.000 0.195 204 K C 1.065 177.612 176.600 -0.089 0.000 1.036 204 K CA 1.622 57.737 56.287 -0.287 0.000 0.984 204 K CB -0.201 32.109 32.500 -0.317 0.000 0.788 204 K HN 0.559 nan 8.250 nan 0.000 0.488 205 T N -2.654 111.950 114.554 0.083 0.000 3.081 205 T HA 0.039 4.389 4.350 0.001 0.000 0.255 205 T C 0.728 175.499 174.700 0.118 0.000 1.113 205 T CA 0.056 62.267 62.100 0.185 0.000 1.082 205 T CB -0.282 68.792 68.868 0.344 0.000 0.939 205 T HN 0.278 nan 8.240 nan 0.000 0.506 206 S N -0.445 115.311 115.700 0.094 0.000 2.568 206 S HA 0.520 4.991 4.470 0.001 0.000 0.293 206 S C 0.688 175.305 174.600 0.029 0.000 1.089 206 S CA -0.603 57.631 58.200 0.057 0.000 0.945 206 S CB 1.923 65.157 63.200 0.056 0.000 1.077 206 S HN 0.036 nan 8.310 nan 0.000 0.485 207 T N 1.973 116.538 114.554 0.018 0.000 2.698 207 T HA 0.081 4.432 4.350 0.001 0.000 0.260 207 T C 0.817 175.517 174.700 0.001 0.000 1.044 207 T CA 1.148 63.251 62.100 0.006 0.000 1.149 207 T CB -0.349 68.522 68.868 0.005 0.000 0.864 207 T HN 0.646 nan 8.240 nan 0.000 0.419 208 S N 1.677 117.378 115.700 0.002 0.000 2.654 208 S HA 0.452 4.923 4.470 0.001 0.000 0.283 208 S C -2.445 172.151 174.600 -0.006 0.000 1.180 208 S CA -1.180 57.017 58.200 -0.005 0.000 1.021 208 S CB 1.181 64.378 63.200 -0.006 0.000 1.018 208 S HN 0.113 nan 8.310 nan 0.000 0.532 209 P HA 0.160 nan 4.420 nan 0.000 0.267 209 P C -0.762 176.522 177.300 -0.027 0.000 1.200 209 P CA 0.014 63.098 63.100 -0.026 0.000 0.772 209 P CB 0.281 31.956 31.700 -0.041 0.000 0.855 210 I N 2.511 123.062 120.570 -0.032 0.000 2.322 210 I HA 0.084 4.254 4.170 0.001 0.000 0.292 210 I C -0.172 175.913 176.117 -0.054 0.000 1.060 210 I CA -0.282 61.000 61.300 -0.031 0.000 1.309 210 I CB 0.530 38.514 38.000 -0.025 0.000 1.415 210 I HN -0.028 nan 8.210 nan 0.000 0.492 211 V N 7.772 127.658 119.914 -0.046 0.000 2.427 211 V HA 0.453 4.574 4.120 0.001 0.000 0.286 211 V C 0.108 176.174 176.094 -0.047 0.000 1.034 211 V CA -0.647 61.618 62.300 -0.058 0.000 0.893 211 V CB 1.460 33.256 31.823 -0.046 0.000 0.982 211 V HN 0.528 nan 8.190 nan 0.000 0.452 212 K N 3.035 123.399 120.400 -0.060 0.000 2.468 212 K HA 0.820 5.140 4.320 0.001 0.000 0.252 212 K C -0.719 175.879 176.600 -0.003 0.000 0.932 212 K CA -0.369 55.900 56.287 -0.030 0.000 0.794 212 K CB 2.446 34.922 32.500 -0.041 0.000 1.241 212 K HN 0.948 nan 8.250 nan 0.000 0.428 213 S N 0.609 116.339 115.700 0.049 0.000 2.655 213 S HA 0.778 5.248 4.470 0.001 0.000 0.266 213 S C -1.105 173.607 174.600 0.187 0.000 1.149 213 S CA -1.042 57.205 58.200 0.080 0.000 0.818 213 S CB 1.164 64.347 63.200 -0.028 0.000 1.130 213 S HN 0.505 nan 8.310 nan 0.000 0.476 214 F N -1.064 118.959 119.950 0.122 0.000 2.685 214 F HA 0.781 5.309 4.527 0.000 0.000 0.315 214 F C -1.354 174.544 175.800 0.163 0.000 1.126 214 F CA -0.963 57.106 58.000 0.115 0.000 0.950 214 F CB 1.054 40.120 39.000 0.109 0.000 1.360 214 F HN 0.568 nan 8.300 nan 0.000 0.469 215 N N 0.934 119.821 118.700 0.312 0.000 2.284 215 N HA 0.349 5.089 4.740 0.001 0.000 0.300 215 N C 0.218 175.940 175.510 0.354 0.000 1.047 215 N CA -0.696 52.474 53.050 0.201 0.000 0.821 215 N CB 2.734 41.286 38.487 0.108 0.000 1.337 215 N HN 0.698 nan 8.380 nan 0.000 0.482 216 R N 0.690 121.367 120.500 0.295 0.000 2.200 216 R HA -0.126 4.214 4.340 0.001 0.000 0.234 216 R C 1.088 177.492 176.300 0.173 0.000 1.127 216 R CA 1.427 57.688 56.100 0.268 0.000 0.989 216 R CB -0.052 30.314 30.300 0.110 0.000 0.869 216 R HN 0.684 nan 8.270 nan 0.000 0.459 217 N N -0.596 118.181 118.700 0.128 0.000 2.184 217 N HA -0.018 4.722 4.740 0.001 0.000 0.206 217 N C -0.282 175.278 175.510 0.083 0.000 1.151 217 N CA -0.303 52.800 53.050 0.088 0.000 0.878 217 N CB 0.601 39.120 38.487 0.054 0.000 1.014 217 N HN 0.156 nan 8.380 nan 0.000 0.512 220 C N 0.000 119.357 119.300 0.095 0.000 2.653 220 C HA 0.000 4.460 4.460 0.001 0.000 0.325 220 C CA 0.000 59.070 59.018 0.087 0.000 1.963 220 C CB 0.000 27.785 27.740 0.074 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568