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 2q1j_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEXGcARGKY GIYTKVTAFL KWIDRSMKT 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.068 176.117 -0.081 0.000 1.063 16 I CA 0.000 61.275 61.300 -0.042 0.000 1.566 16 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 17 V N 5.414 125.277 119.914 -0.085 0.000 2.383 17 V HA 0.805 4.922 4.120 -0.005 0.000 0.275 17 V C 0.991 177.021 176.094 -0.106 0.000 1.036 17 V CA 0.909 63.120 62.300 -0.149 0.000 0.889 17 V CB 0.668 32.418 31.823 -0.122 0.000 0.985 17 V HN 1.182 nan 8.190 nan 0.000 0.459 18 G N 4.118 112.842 108.800 -0.126 0.000 2.525 18 G HA2 0.309 4.266 3.960 -0.005 0.000 0.248 18 G HA3 0.309 4.266 3.960 -0.005 0.000 0.248 18 G C 0.594 175.464 174.900 -0.051 0.000 1.238 18 G CA -0.291 44.770 45.100 -0.066 0.000 0.926 18 G HN 2.349 nan 8.290 nan 0.000 0.574 19 G N -1.994 106.787 108.800 -0.031 0.000 2.645 19 G HA2 0.286 4.243 3.960 -0.005 0.000 0.246 19 G HA3 0.286 4.243 3.960 -0.005 0.000 0.246 19 G C -0.205 174.676 174.900 -0.031 0.000 1.322 19 G CA 1.094 46.176 45.100 -0.029 0.000 0.898 19 G HN 1.632 nan 8.290 nan 0.000 0.573 20 Q N -0.361 119.417 119.800 -0.037 0.000 2.484 20 Q HA 0.505 4.842 4.340 -0.005 0.000 0.285 20 Q C -0.095 175.871 176.000 -0.057 0.000 1.097 20 Q CA -0.838 54.942 55.803 -0.038 0.000 0.802 20 Q CB 1.804 30.524 28.738 -0.030 0.000 1.444 20 Q HN 0.801 nan 8.270 nan 0.000 0.429 21 E N 0.313 120.480 120.200 -0.055 0.000 2.360 21 E HA 0.088 4.435 4.350 -0.005 0.000 0.269 21 E C -0.755 175.792 176.600 -0.088 0.000 1.022 21 E CA -0.211 56.146 56.400 -0.071 0.000 0.887 21 E CB 0.673 30.343 29.700 -0.049 0.000 0.990 21 E HN 0.464 nan 8.360 nan 0.000 0.426 22 c N 6.266 124.790 118.600 -0.125 0.000 2.624 22 c HA 0.145 4.711 4.570 -0.005 0.000 0.397 22 c C 0.497 174.517 174.090 -0.116 0.000 1.331 22 c CA -0.630 55.614 56.329 -0.142 0.000 1.716 22 c CB -0.798 41.591 42.510 -0.201 0.000 2.452 22 c HN 0.569 nan 8.230 nan 0.000 0.586 23 K N 1.891 122.232 120.400 -0.099 0.000 2.117 23 K HA 0.156 4.473 4.320 -0.005 0.000 0.240 23 K C 0.070 176.614 176.600 -0.094 0.000 1.031 23 K CA -0.440 55.800 56.287 -0.078 0.000 0.909 23 K CB 0.320 32.785 32.500 -0.058 0.000 1.097 23 K HN 0.594 nan 8.250 nan 0.000 0.492 24 D N 0.168 120.525 120.400 -0.072 0.000 2.570 24 D HA 0.060 4.697 4.640 -0.005 0.000 0.243 24 D C 0.996 177.236 176.300 -0.099 0.000 1.171 24 D CA 1.918 55.874 54.000 -0.075 0.000 0.879 24 D CB -0.138 40.632 40.800 -0.050 0.000 1.143 24 D HN 0.661 nan 8.370 nan 0.000 0.511 25 G N 3.539 112.259 108.800 -0.133 0.000 2.179 25 G HA2 -0.349 3.608 3.960 -0.005 0.000 0.260 25 G HA3 -0.349 3.608 3.960 -0.005 0.000 0.260 25 G C 1.002 175.744 174.900 -0.264 0.000 0.977 25 G CA 0.523 45.519 45.100 -0.174 0.000 0.641 25 G HN 0.599 nan 8.290 nan 0.000 0.533 26 E N -0.987 119.054 120.200 -0.265 0.000 2.285 26 E HA 0.100 4.446 4.350 -0.005 0.000 0.194 26 E C 0.794 177.058 176.600 -0.559 0.000 0.997 26 E CA 1.058 57.263 56.400 -0.325 0.000 0.845 26 E CB 0.103 29.678 29.700 -0.207 0.000 0.782 26 E HN 0.545 nan 8.360 nan 0.000 0.491 27 c N 1.511 119.733 118.600 -0.631 0.000 3.359 27 c HA 0.206 4.772 4.570 -0.005 0.000 0.194 27 c C -1.429 172.078 174.090 -0.971 0.000 1.659 27 c CA -1.088 54.706 56.329 -0.893 0.000 1.338 27 c CB 0.156 42.387 42.510 -0.466 0.000 2.109 27 c HN 0.281 nan 8.230 nan 0.000 0.518 28 P HA -0.114 nan 4.420 nan 0.000 0.222 28 P C 0.851 177.909 177.300 -0.403 0.000 1.147 28 P CA 1.437 64.156 63.100 -0.634 0.000 0.790 28 P CB 0.004 31.401 31.700 -0.506 0.000 0.780 29 W N -0.259 121.004 121.300 -0.062 0.000 3.256 29 W HA 0.364 5.020 4.660 -0.006 0.000 0.269 29 W C 0.750 177.276 176.519 0.011 0.000 1.310 29 W CA -0.663 56.666 57.345 -0.026 0.000 1.673 29 W CB -1.578 27.861 29.460 -0.035 0.000 1.115 29 W HN -0.096 nan 8.180 nan 0.000 0.686 30 Q N 2.484 122.290 119.800 0.009 0.000 2.332 30 Q HA 0.457 4.794 4.340 -0.005 0.000 0.263 30 Q C -0.389 175.683 176.000 0.119 0.000 0.979 30 Q CA 0.359 56.215 55.803 0.088 0.000 0.885 30 Q CB 0.977 29.711 28.738 -0.006 0.000 1.218 30 Q HN 0.244 nan 8.270 nan 0.000 0.405 31 A N 3.781 126.686 122.820 0.142 0.000 2.423 31 A HA 0.775 5.092 4.320 -0.005 0.000 0.304 31 A C -1.881 175.767 177.584 0.107 0.000 1.104 31 A CA -0.747 51.363 52.037 0.121 0.000 0.757 31 A CB 1.446 20.512 19.000 0.112 0.000 1.313 31 A HN 0.681 nan 8.150 nan 0.000 0.423 32 L N 1.538 122.794 121.223 0.055 0.000 2.381 32 L HA 0.574 4.911 4.340 -0.005 0.000 0.274 32 L C -1.254 175.546 176.870 -0.117 0.000 0.988 32 L CA -0.278 54.541 54.840 -0.035 0.000 0.824 32 L CB 1.495 43.484 42.059 -0.115 0.000 1.263 32 L HN 0.627 nan 8.230 nan 0.000 0.410 33 L N 6.534 127.582 121.223 -0.292 0.000 2.281 33 L HA 0.476 4.813 4.340 -0.005 0.000 0.285 33 L C -0.103 176.433 176.870 -0.557 0.000 1.074 33 L CA -0.441 54.146 54.840 -0.423 0.000 0.817 33 L CB 0.706 42.229 42.059 -0.892 0.000 1.168 33 L HN 0.622 nan 8.230 nan 0.000 0.434 34 I N 0.374 120.895 120.570 -0.081 0.000 2.474 34 I HA 0.486 4.653 4.170 -0.005 0.000 0.294 34 I C -0.220 176.133 176.117 0.393 0.000 1.005 34 I CA -0.963 60.395 61.300 0.096 0.000 1.113 34 I CB 1.780 39.806 38.000 0.044 0.000 1.289 34 I HN 0.532 nan 8.210 nan 0.000 0.436 35 N N 4.332 123.313 118.700 0.468 0.000 2.322 35 N HA 0.041 4.777 4.740 -0.005 0.000 0.270 35 N C 0.832 176.458 175.510 0.192 0.000 1.286 35 N CA -0.272 52.989 53.050 0.351 0.000 0.948 35 N CB 0.196 38.797 38.487 0.189 0.000 1.164 35 N HN 0.717 nan 8.380 nan 0.000 0.551 36 E N -1.328 118.950 120.200 0.130 0.000 2.331 36 E HA -0.247 4.100 4.350 -0.005 0.000 0.199 36 E C 0.355 176.992 176.600 0.060 0.000 1.008 36 E CA 1.226 57.674 56.400 0.080 0.000 0.843 36 E CB -0.270 29.463 29.700 0.055 0.000 0.761 36 E HN 0.770 nan 8.360 nan 0.000 0.507 37 E N 1.146 121.385 120.200 0.066 0.000 2.465 37 E HA 0.032 4.379 4.350 -0.005 0.000 0.191 37 E C -0.452 176.176 176.600 0.047 0.000 1.053 37 E CA 0.095 56.524 56.400 0.048 0.000 0.869 37 E CB -0.635 29.091 29.700 0.044 0.000 0.977 37 E HN 0.324 nan 8.360 nan 0.000 0.483 38 N N 0.489 119.226 118.700 0.061 0.000 2.747 38 N HA -0.246 4.491 4.740 -0.005 0.000 0.249 38 N C -0.810 174.718 175.510 0.030 0.000 1.107 38 N CA 0.589 53.663 53.050 0.041 0.000 0.707 38 N CB -0.666 37.829 38.487 0.013 0.000 1.054 38 N HN 0.124 nan 8.380 nan 0.000 0.555 39 E N 0.741 120.983 120.200 0.071 0.000 2.171 39 E HA 0.526 4.873 4.350 -0.005 0.000 0.271 39 E C 0.222 176.882 176.600 0.099 0.000 0.916 39 E CA -0.482 55.955 56.400 0.062 0.000 0.774 39 E CB 1.194 30.941 29.700 0.079 0.000 1.128 39 E HN 0.258 nan 8.360 nan 0.000 0.403 40 G N 3.184 111.981 108.800 -0.005 0.000 2.406 40 G HA2 0.316 4.273 3.960 -0.005 0.000 0.251 40 G HA3 0.316 4.273 3.960 -0.005 0.000 0.251 40 G C 0.011 174.942 174.900 0.051 0.000 1.271 40 G CA -0.130 44.925 45.100 -0.075 0.000 0.859 40 G HN 0.636 nan 8.290 nan 0.000 0.540 41 F N -1.102 118.839 119.950 -0.014 0.000 2.880 41 F HA 0.552 5.077 4.527 -0.004 0.000 0.346 41 F C 0.238 176.024 175.800 -0.023 0.000 1.054 41 F CA -1.349 56.644 58.000 -0.012 0.000 1.151 41 F CB 0.091 39.075 39.000 -0.026 0.000 1.066 41 F HN 0.509 nan 8.300 nan 0.000 0.566 42 c N 0.565 118.897 118.600 -0.446 0.000 3.311 42 c HA 0.802 5.369 4.570 -0.005 0.000 0.325 42 c C 0.647 174.592 174.090 -0.242 0.000 1.352 42 c CA -0.488 55.678 56.329 -0.272 0.000 1.308 42 c CB 1.208 43.527 42.510 -0.319 0.000 1.619 42 c HN 0.699 nan 8.230 nan 0.000 0.469 43 G N -0.093 108.648 108.800 -0.099 0.000 2.613 43 G HA2 0.834 4.791 3.960 -0.005 0.000 0.303 43 G HA3 0.834 4.791 3.960 -0.005 0.000 0.303 43 G C -0.378 174.508 174.900 -0.024 0.000 1.312 43 G CA 0.109 45.200 45.100 -0.016 0.000 1.036 43 G HN 1.389 nan 8.290 nan 0.000 0.513 44 G N -2.205 106.623 108.800 0.048 0.000 2.623 44 G HA2 0.542 4.499 3.960 -0.005 0.000 0.290 44 G HA3 0.542 4.499 3.960 -0.005 0.000 0.290 44 G C -1.372 173.606 174.900 0.131 0.000 1.437 44 G CA -0.377 44.767 45.100 0.073 0.000 0.798 44 G HN 0.662 nan 8.290 nan 0.000 0.488 45 T N 1.043 115.689 114.554 0.153 0.000 2.824 45 T HA 0.478 4.825 4.350 -0.005 0.000 0.282 45 T C 0.247 175.063 174.700 0.193 0.000 0.993 45 T CA -0.234 61.983 62.100 0.195 0.000 0.967 45 T CB 1.274 70.249 68.868 0.179 0.000 0.960 45 T HN 0.424 nan 8.240 nan 0.000 0.441 46 I N 3.932 124.633 120.570 0.220 0.000 2.517 46 I HA 0.107 4.273 4.170 -0.005 0.000 0.285 46 I C 0.975 177.209 176.117 0.194 0.000 1.106 46 I CA 0.059 61.483 61.300 0.206 0.000 1.402 46 I CB 0.682 38.811 38.000 0.216 0.000 1.399 46 I HN 0.601 nan 8.210 nan 0.000 0.535 47 L N 5.102 126.448 121.223 0.206 0.000 2.470 47 L HA 0.167 4.504 4.340 -0.005 0.000 0.219 47 L C 0.750 177.746 176.870 0.209 0.000 1.071 47 L CA 0.249 55.200 54.840 0.185 0.000 0.850 47 L CB 0.031 42.207 42.059 0.194 0.000 1.040 47 L HN 0.801 nan 8.230 nan 0.000 0.475 48 S N -1.982 113.892 115.700 0.290 0.000 2.683 48 S HA 0.082 4.549 4.470 -0.005 0.000 0.269 48 S C 0.359 175.173 174.600 0.357 0.000 1.165 48 S CA -0.344 58.074 58.200 0.363 0.000 0.840 48 S CB 1.071 64.492 63.200 0.367 0.000 1.169 48 S HN 0.246 nan 8.310 nan 0.000 0.490 49 E N 0.022 120.367 120.200 0.241 0.000 2.265 49 E HA -0.065 4.281 4.350 -0.005 0.000 0.196 49 E C 0.551 176.915 176.600 -0.393 0.000 0.996 49 E CA 1.185 57.444 56.400 -0.236 0.000 0.832 49 E CB -0.425 28.948 29.700 -0.545 0.000 0.756 49 E HN 0.564 nan 8.360 nan 0.000 0.491 50 F N -0.606 119.299 119.950 -0.075 0.000 2.717 50 F HA 0.283 4.807 4.527 -0.006 0.000 0.297 50 F C 0.024 175.545 175.800 -0.465 0.000 1.113 50 F CA -0.184 57.635 58.000 -0.302 0.000 1.319 50 F CB 0.580 39.327 39.000 -0.421 0.000 1.097 50 F HN -0.137 nan 8.300 nan 0.000 0.595 51 Y N 0.533 120.947 120.300 0.190 0.000 2.429 51 Y HA 0.559 5.105 4.550 -0.006 0.000 0.342 51 Y C -0.105 175.869 175.900 0.123 0.000 1.004 51 Y CA -1.484 56.703 58.100 0.144 0.000 1.075 51 Y CB 1.401 39.940 38.460 0.133 0.000 1.214 51 Y HN -0.352 nan 8.280 nan 0.000 0.455 52 I N 4.165 124.902 120.570 0.278 0.000 2.474 52 I HA 0.290 4.457 4.170 -0.005 0.000 0.294 52 I C -0.930 175.319 176.117 0.219 0.000 1.005 52 I CA -0.945 60.481 61.300 0.212 0.000 1.113 52 I CB 1.742 39.841 38.000 0.164 0.000 1.289 52 I HN 0.423 nan 8.210 nan 0.000 0.436 53 L N 5.439 126.775 121.223 0.189 0.000 2.295 53 L HA 0.716 5.053 4.340 -0.005 0.000 0.285 53 L C -0.052 176.893 176.870 0.124 0.000 1.035 53 L CA 0.666 55.611 54.840 0.174 0.000 0.806 53 L CB 1.540 43.704 42.059 0.175 0.000 1.214 53 L HN 0.803 nan 8.230 nan 0.000 0.426 54 T N 2.970 117.576 114.554 0.086 0.000 2.671 54 T HA 0.810 5.157 4.350 -0.005 0.000 0.300 54 T C -1.428 173.229 174.700 -0.072 0.000 1.238 54 T CA -0.058 62.044 62.100 0.004 0.000 1.020 54 T CB 1.145 69.996 68.868 -0.028 0.000 1.503 54 T HN 0.866 nan 8.240 nan 0.000 0.497 55 A N 0.622 123.335 122.820 -0.178 0.000 2.309 55 A HA 0.740 5.057 4.320 -0.005 0.000 0.298 55 A C 1.437 178.745 177.584 -0.461 0.000 1.165 55 A CA 0.225 52.089 52.037 -0.287 0.000 0.821 55 A CB 0.442 19.264 19.000 -0.296 0.000 1.102 55 A HN 1.198 nan 8.150 nan 0.000 0.500 56 A N 1.363 123.835 122.820 -0.580 0.000 1.933 56 A HA -0.168 4.148 4.320 -0.005 0.000 0.218 56 A C 1.802 178.714 177.584 -1.119 0.000 1.175 56 A CA 1.833 53.393 52.037 -0.795 0.000 0.628 56 A CB -1.004 17.405 19.000 -0.985 0.000 0.814 56 A HN 1.099 nan 8.150 nan 0.000 0.444 57 H N -1.757 116.555 119.070 -1.264 0.000 2.521 57 H HA -0.071 4.481 4.556 -0.006 0.000 0.286 57 H C 1.747 176.762 175.328 -0.522 0.000 1.034 57 H CA 1.399 56.851 56.048 -0.993 0.000 1.278 57 H CB -0.837 28.541 29.762 -0.640 0.000 1.386 57 H HN 0.412 nan 8.280 nan 0.000 0.567 58 c N 1.168 119.284 118.600 -0.806 0.000 2.456 58 c HA 0.082 4.649 4.570 -0.005 0.000 0.279 58 c C 2.766 176.712 174.090 -0.240 0.000 1.427 58 c CA 0.033 56.102 56.329 -0.432 0.000 1.778 58 c CB -0.984 41.285 42.510 -0.402 0.000 1.842 58 c HN 0.507 nan 8.230 nan 0.000 0.531 59 L N -0.938 120.107 121.223 -0.296 0.000 2.610 59 L HA -0.010 4.327 4.340 -0.005 0.000 0.232 59 L C 0.541 177.560 176.870 0.247 0.000 1.149 59 L CA 0.817 55.627 54.840 -0.051 0.000 0.872 59 L CB -0.470 41.602 42.059 0.020 0.000 0.992 59 L HN 0.519 nan 8.230 nan 0.000 0.447 60 Y N 0.755 121.017 120.300 -0.063 0.000 2.793 60 Y HA 0.452 5.000 4.550 -0.004 0.000 0.374 60 Y C 1.132 176.976 175.900 -0.094 0.000 1.135 60 Y CA -1.287 56.795 58.100 -0.030 0.000 1.451 60 Y CB 0.104 38.583 38.460 0.031 0.000 1.541 60 Y HN 0.068 nan 8.280 nan 0.000 0.546 61 A N 1.487 124.064 122.820 -0.406 0.000 2.616 61 A HA -0.163 4.154 4.320 -0.005 0.000 0.234 61 A C 1.555 179.140 177.584 0.002 0.000 1.024 61 A CA 0.525 52.379 52.037 -0.305 0.000 0.758 61 A CB 0.335 19.006 19.000 -0.548 0.000 0.939 61 A HN 0.854 nan 8.150 nan 0.000 0.510 62 K N 1.218 121.634 120.400 0.027 0.000 2.025 62 K HA -0.078 4.238 4.320 -0.005 0.000 0.207 62 K C 0.974 177.658 176.600 0.141 0.000 1.049 62 K CA 1.379 57.710 56.287 0.074 0.000 0.933 62 K CB 0.038 32.559 32.500 0.035 0.000 0.714 62 K HN 0.720 nan 8.250 nan 0.000 0.438 63 R N -0.097 120.495 120.500 0.153 0.000 2.628 63 R HA 0.267 4.604 4.340 -0.005 0.000 0.288 63 R C -1.624 174.839 176.300 0.272 0.000 0.980 63 R CA -0.622 55.565 56.100 0.145 0.000 0.891 63 R CB 1.159 31.492 30.300 0.055 0.000 1.188 63 R HN 0.066 nan 8.270 nan 0.000 0.450 64 F N 0.384 120.408 119.950 0.123 0.000 2.662 64 F HA 0.633 5.157 4.527 -0.006 0.000 0.312 64 F C -1.417 174.458 175.800 0.125 0.000 1.113 64 F CA -1.073 57.039 58.000 0.187 0.000 0.951 64 F CB 1.302 40.532 39.000 0.382 0.000 1.344 64 F HN 0.293 nan 8.300 nan 0.000 0.462 65 K N 0.686 121.215 120.400 0.215 0.000 2.378 65 K HA 0.835 5.151 4.320 -0.005 0.000 0.244 65 K C -1.797 174.919 176.600 0.194 0.000 1.039 65 K CA -1.343 54.992 56.287 0.080 0.000 0.863 65 K CB 2.770 35.298 32.500 0.047 0.000 1.326 65 K HN 0.496 nan 8.250 nan 0.000 0.460 66 V N 1.506 121.501 119.914 0.134 0.000 2.444 66 V HA 0.411 4.528 4.120 -0.005 0.000 0.294 66 V C -0.610 175.555 176.094 0.118 0.000 1.022 66 V CA -0.796 61.587 62.300 0.138 0.000 0.850 66 V CB 1.408 33.320 31.823 0.149 0.000 0.992 66 V HN 0.597 nan 8.190 nan 0.000 0.426 67 R N 3.411 123.952 120.500 0.069 0.000 2.460 67 R HA 0.819 5.156 4.340 -0.005 0.000 0.303 67 R C -0.844 175.501 176.300 0.076 0.000 0.968 67 R CA -0.399 55.734 56.100 0.055 0.000 0.889 67 R CB 1.844 32.133 30.300 -0.018 0.000 1.123 67 R HN 0.704 nan 8.270 nan 0.000 0.455 68 V N 0.924 120.901 119.914 0.106 0.000 3.001 68 V HA 0.831 4.948 4.120 -0.005 0.000 0.314 68 V C 0.561 176.702 176.094 0.080 0.000 1.099 68 V CA 0.047 62.409 62.300 0.104 0.000 0.989 68 V CB 1.566 33.464 31.823 0.125 0.000 1.040 68 V HN 0.939 nan 8.190 nan 0.000 0.434 69 G N 1.165 110.005 108.800 0.066 0.000 2.162 69 G HA2 -0.216 3.740 3.960 -0.005 0.000 0.260 69 G HA3 -0.216 3.740 3.960 -0.005 0.000 0.260 69 G C -0.087 174.840 174.900 0.045 0.000 0.976 69 G CA 0.547 45.672 45.100 0.042 0.000 0.655 69 G HN 1.205 nan 8.290 nan 0.000 0.533 70 D N -0.611 119.836 120.400 0.078 0.000 2.210 70 D HA 0.649 5.286 4.640 -0.005 0.000 0.249 70 D C 1.423 177.871 176.300 0.247 0.000 1.062 70 D CA -0.658 53.402 54.000 0.099 0.000 0.891 70 D CB 0.588 41.392 40.800 0.007 0.000 1.186 70 D HN 0.248 nan 8.370 nan 0.000 0.432 71 R N 1.848 122.470 120.500 0.203 0.000 2.568 71 R HA 0.193 4.529 4.340 -0.005 0.000 0.254 71 R C 0.032 176.488 176.300 0.259 0.000 0.925 71 R CA -0.188 56.041 56.100 0.214 0.000 1.025 71 R CB 0.555 30.887 30.300 0.052 0.000 1.428 71 R HN 0.408 nan 8.270 nan 0.000 0.573 72 N N 0.819 119.631 118.700 0.188 0.000 2.594 72 N HA 0.007 4.744 4.740 -0.005 0.000 0.280 72 N C 0.337 175.879 175.510 0.055 0.000 1.156 72 N CA 0.020 53.152 53.050 0.136 0.000 0.831 72 N CB 1.388 39.918 38.487 0.072 0.000 1.379 72 N HN -0.062 nan 8.380 nan 0.000 0.536 73 T N -0.188 114.373 114.554 0.012 0.000 3.098 73 T HA -0.035 4.312 4.350 -0.005 0.000 0.266 73 T C 1.014 175.694 174.700 -0.034 0.000 1.145 73 T CA 0.815 62.864 62.100 -0.084 0.000 1.092 73 T CB -0.035 68.726 68.868 -0.178 0.000 0.908 73 T HN 0.548 nan 8.240 nan 0.000 0.526 74 E N 1.428 121.629 120.200 0.002 0.000 2.028 74 E HA -0.054 4.293 4.350 -0.005 0.000 0.191 74 E C 1.184 177.783 176.600 -0.002 0.000 0.988 74 E CA 0.857 57.259 56.400 0.005 0.000 0.799 74 E CB 0.031 29.742 29.700 0.017 0.000 0.755 74 E HN 0.846 nan 8.360 nan 0.000 0.447 75 Q N 0.539 120.340 119.800 0.001 0.000 2.399 75 Q HA 0.477 4.814 4.340 -0.005 0.000 0.276 75 Q C -1.081 174.915 176.000 -0.006 0.000 1.098 75 Q CA -0.859 54.943 55.803 -0.003 0.000 0.827 75 Q CB 1.620 30.359 28.738 0.002 0.000 1.386 75 Q HN -0.264 nan 8.270 nan 0.000 0.443 76 E N 0.849 121.044 120.200 -0.009 0.000 2.089 76 E HA 0.041 4.388 4.350 -0.005 0.000 0.284 76 E C -0.184 176.411 176.600 -0.007 0.000 1.023 76 E CA -0.119 56.274 56.400 -0.012 0.000 0.819 76 E CB 1.115 30.806 29.700 -0.015 0.000 1.076 76 E HN 0.751 nan 8.360 nan 0.000 0.396 77 E N 3.389 123.586 120.200 -0.005 0.000 2.276 77 E HA 0.148 4.495 4.350 -0.005 0.000 0.193 77 E C 1.126 177.723 176.600 -0.006 0.000 0.983 77 E CA 0.712 57.110 56.400 -0.003 0.000 0.861 77 E CB 0.386 30.087 29.700 0.001 0.000 0.817 77 E HN 0.580 nan 8.360 nan 0.000 0.485 78 G N -0.509 108.286 108.800 -0.008 0.000 2.255 78 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.196 78 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.196 78 G C 1.017 175.913 174.900 -0.008 0.000 0.998 78 G CA -0.112 44.982 45.100 -0.010 0.000 0.656 78 G HN 0.587 nan 8.290 nan 0.000 0.490 79 G N 0.096 108.894 108.800 -0.003 0.000 2.939 79 G HA2 0.447 4.403 3.960 -0.005 0.000 0.210 79 G HA3 0.447 4.403 3.960 -0.005 0.000 0.210 79 G C 0.464 175.369 174.900 0.007 0.000 1.160 79 G CA 0.731 45.832 45.100 0.002 0.000 0.770 79 G HN 0.514 nan 8.290 nan 0.000 0.543 80 E N 0.110 120.311 120.200 0.001 0.000 2.392 80 E HA 0.599 4.946 4.350 -0.005 0.000 0.259 80 E C 0.020 176.615 176.600 -0.008 0.000 1.108 80 E CA 0.205 56.607 56.400 0.002 0.000 0.916 80 E CB 1.341 31.034 29.700 -0.011 0.000 0.989 80 E HN 0.212 nan 8.360 nan 0.000 0.432 81 A N 1.253 124.074 122.820 0.001 0.000 2.488 81 A HA 0.516 4.833 4.320 -0.005 0.000 0.295 81 A C -1.306 176.247 177.584 -0.051 0.000 1.045 81 A CA -0.743 51.266 52.037 -0.048 0.000 0.703 81 A CB 1.181 20.175 19.000 -0.009 0.000 1.271 81 A HN 0.318 nan 8.150 nan 0.000 0.400 82 V N 3.940 123.760 119.914 -0.157 0.000 2.427 82 V HA 0.484 4.601 4.120 -0.005 0.000 0.286 82 V C -0.402 175.524 176.094 -0.279 0.000 1.034 82 V CA -0.387 61.846 62.300 -0.112 0.000 0.893 82 V CB 1.375 33.152 31.823 -0.077 0.000 0.982 82 V HN 0.881 nan 8.190 nan 0.000 0.452 83 H N 2.991 122.050 119.070 -0.019 0.000 2.589 83 H HA 0.435 4.988 4.556 -0.006 0.000 0.351 83 H C -0.582 174.727 175.328 -0.031 0.000 1.074 83 H CA -0.598 55.434 56.048 -0.028 0.000 1.203 83 H CB 2.164 31.909 29.762 -0.029 0.000 1.558 83 H HN 0.681 nan 8.280 nan 0.000 0.522 84 E N 1.680 121.910 120.200 0.050 0.000 2.349 84 E HA 0.230 4.577 4.350 -0.005 0.000 0.265 84 E C -0.233 176.356 176.600 -0.019 0.000 1.064 84 E CA -0.728 55.664 56.400 -0.013 0.000 0.886 84 E CB 1.832 31.513 29.700 -0.031 0.000 1.036 84 E HN 0.159 nan 8.360 nan 0.000 0.413 85 V N 2.447 122.297 119.914 -0.106 0.000 2.432 85 V HA -0.010 4.107 4.120 -0.005 0.000 0.275 85 V C 1.209 177.255 176.094 -0.080 0.000 1.043 85 V CA 0.216 62.450 62.300 -0.109 0.000 0.925 85 V CB 1.162 32.837 31.823 -0.248 0.000 0.985 85 V HN 0.816 nan 8.190 nan 0.000 0.466 86 E N 4.071 124.246 120.200 -0.042 0.000 2.075 86 E HA 0.070 4.417 4.350 -0.005 0.000 0.190 86 E C -0.038 176.546 176.600 -0.028 0.000 0.969 86 E CA 0.678 57.057 56.400 -0.035 0.000 0.815 86 E CB 0.695 30.373 29.700 -0.036 0.000 0.776 86 E HN 0.523 nan 8.360 nan 0.000 0.457 87 V N 1.359 121.266 119.914 -0.012 0.000 2.789 87 V HA 0.336 4.452 4.120 -0.005 0.000 0.311 87 V C -0.755 175.376 176.094 0.062 0.000 1.073 87 V CA -0.949 61.363 62.300 0.020 0.000 0.921 87 V CB 2.032 33.870 31.823 0.024 0.000 1.009 87 V HN -0.042 nan 8.190 nan 0.000 0.426 88 V N 5.276 125.241 119.914 0.085 0.000 2.384 88 V HA 0.516 4.633 4.120 -0.005 0.000 0.287 88 V C -0.316 175.865 176.094 0.145 0.000 1.020 88 V CA -0.282 62.103 62.300 0.142 0.000 0.850 88 V CB 1.583 33.510 31.823 0.173 0.000 0.987 88 V HN 0.695 nan 8.190 nan 0.000 0.436 89 I N 5.201 125.874 120.570 0.172 0.000 2.428 89 I HA 0.416 4.583 4.170 -0.005 0.000 0.279 89 I C 0.074 176.378 176.117 0.312 0.000 1.040 89 I CA -0.358 61.050 61.300 0.179 0.000 1.171 89 I CB 0.997 39.043 38.000 0.076 0.000 1.312 89 I HN 0.523 nan 8.210 nan 0.000 0.470 90 K N 4.930 125.495 120.400 0.275 0.000 2.130 90 K HA 0.250 4.567 4.320 -0.005 0.000 0.268 90 K C 0.004 176.802 176.600 0.329 0.000 0.983 90 K CA -0.616 55.824 56.287 0.255 0.000 0.893 90 K CB 0.952 33.552 32.500 0.168 0.000 1.066 90 K HN 0.448 nan 8.250 nan 0.000 0.450 91 H N 4.311 123.443 119.070 0.103 0.000 2.975 91 H HA -0.044 4.508 4.556 -0.006 0.000 0.303 91 H C 0.730 176.101 175.328 0.071 0.000 1.023 91 H CA 0.570 56.613 56.048 -0.008 0.000 1.473 91 H CB 0.817 30.287 29.762 -0.487 0.000 1.498 91 H HN 0.774 nan 8.280 nan 0.000 0.549 92 N N 5.084 123.845 118.700 0.103 0.000 2.519 92 N HA -0.139 4.598 4.740 -0.005 0.000 0.186 92 N C 0.707 176.275 175.510 0.098 0.000 1.062 92 N CA 0.700 53.817 53.050 0.112 0.000 0.910 92 N CB -0.033 38.481 38.487 0.044 0.000 0.958 92 N HN 0.572 nan 8.380 nan 0.000 0.445 93 R N -0.869 119.725 120.500 0.157 0.000 2.334 93 R HA 0.138 4.474 4.340 -0.005 0.000 0.216 93 R C -0.044 176.156 176.300 -0.166 0.000 0.905 93 R CA -0.474 55.479 56.100 -0.245 0.000 1.064 93 R CB -0.115 29.574 30.300 -1.018 0.000 1.046 93 R HN 0.140 nan 8.270 nan 0.000 0.508 94 F N 2.666 122.590 119.950 -0.043 0.000 2.518 94 F HA 0.085 4.613 4.527 0.000 0.000 0.359 94 F C 0.213 176.005 175.800 -0.012 0.000 1.118 94 F CA 0.197 58.187 58.000 -0.016 0.000 1.287 94 F CB 0.805 39.766 39.000 -0.065 0.000 1.132 94 F HN -0.091 nan 8.300 nan 0.000 0.587 95 T N 2.082 115.804 114.554 -1.388 0.000 3.041 95 T HA 0.299 4.646 4.350 -0.005 0.000 0.321 95 T C 0.012 174.044 174.700 -1.114 0.000 1.184 95 T CA -1.078 60.439 62.100 -0.971 0.000 1.050 95 T CB 1.638 70.277 68.868 -0.381 0.000 1.159 95 T HN 0.594 nan 8.240 nan 0.000 0.469 96 K N 0.737 120.747 120.400 -0.650 0.000 2.280 96 K HA -0.033 4.284 4.320 -0.005 0.000 0.202 96 K C 1.831 178.382 176.600 -0.083 0.000 1.047 96 K CA 0.967 57.092 56.287 -0.270 0.000 0.942 96 K CB 0.024 32.542 32.500 0.031 0.000 0.739 96 K HN 0.534 nan 8.250 nan 0.000 0.457 97 E N 0.060 120.166 120.200 -0.155 0.000 2.150 97 E HA -0.114 4.232 4.350 -0.005 0.000 0.193 97 E C 1.733 178.263 176.600 -0.117 0.000 0.985 97 E CA 1.825 58.162 56.400 -0.106 0.000 0.814 97 E CB -0.142 29.506 29.700 -0.087 0.000 0.752 97 E HN 0.608 nan 8.360 nan 0.000 0.466 98 T N -4.861 109.617 114.554 -0.126 0.000 2.954 98 T HA 0.045 4.392 4.350 -0.005 0.000 0.252 98 T C 0.452 175.116 174.700 -0.060 0.000 0.983 98 T CA -0.220 61.823 62.100 -0.096 0.000 0.941 98 T CB -0.038 68.813 68.868 -0.028 0.000 1.141 98 T HN -0.016 nan 8.240 nan 0.000 0.500 99 Y N 1.391 121.499 120.300 -0.321 0.000 4.490 99 Y HA -0.130 4.415 4.550 -0.009 0.000 0.233 99 Y C 0.221 176.166 175.900 0.075 0.000 1.101 99 Y CA 0.281 58.291 58.100 -0.151 0.000 2.010 99 Y CB -2.126 36.064 38.460 -0.451 0.000 1.622 99 Y HN 0.436 nan 8.280 nan 0.000 0.675 100 D N -0.526 119.953 120.400 0.132 0.000 2.313 100 D HA 0.376 5.013 4.640 -0.005 0.000 0.247 100 D C 0.413 176.919 176.300 0.343 0.000 1.094 100 D CA 0.146 54.248 54.000 0.170 0.000 0.925 100 D CB 0.183 41.084 40.800 0.168 0.000 1.188 100 D HN 0.030 nan 8.370 nan 0.000 0.430 101 F N 0.080 120.061 119.950 0.053 0.000 3.074 101 F HA -0.221 4.302 4.527 -0.006 0.000 0.287 101 F C 0.414 176.089 175.800 -0.208 0.000 0.932 101 F CA 0.213 58.084 58.000 -0.215 0.000 0.995 101 F CB -1.548 37.177 39.000 -0.459 0.000 0.966 101 F HN 0.315 nan 8.300 nan 0.000 0.721 102 D N 2.174 122.586 120.400 0.021 0.000 2.551 102 D HA 0.452 5.089 4.640 -0.005 0.000 0.223 102 D C 0.043 176.166 176.300 -0.294 0.000 1.144 102 D CA 0.405 54.341 54.000 -0.107 0.000 1.025 102 D CB -0.003 40.850 40.800 0.089 0.000 1.085 102 D HN 0.482 nan 8.370 nan 0.000 0.506 103 I N 0.563 120.867 120.570 -0.444 0.000 2.913 103 I HA 0.703 4.870 4.170 -0.005 0.000 0.302 103 I C -1.879 174.051 176.117 -0.312 0.000 1.246 103 I CA -0.638 60.398 61.300 -0.439 0.000 1.010 103 I CB 1.825 39.359 38.000 -0.777 0.000 1.259 103 I HN 0.228 nan 8.210 nan 0.000 0.434 104 A N 5.320 128.104 122.820 -0.060 0.000 2.612 104 A HA 0.784 5.101 4.320 -0.005 0.000 0.293 104 A C -2.092 175.674 177.584 0.303 0.000 1.075 104 A CA -0.493 51.657 52.037 0.189 0.000 0.680 104 A CB 1.843 20.876 19.000 0.055 0.000 1.279 104 A HN 0.437 nan 8.150 nan 0.000 0.411 105 V N 1.373 121.508 119.914 0.368 0.000 2.735 105 V HA 0.577 4.694 4.120 -0.005 0.000 0.310 105 V C -0.682 175.569 176.094 0.262 0.000 1.061 105 V CA -0.416 62.055 62.300 0.285 0.000 0.913 105 V CB 1.659 33.600 31.823 0.196 0.000 1.005 105 V HN 0.741 nan 8.190 nan 0.000 0.428 106 L N 4.017 125.403 121.223 0.271 0.000 2.322 106 L HA 0.692 5.029 4.340 -0.005 0.000 0.281 106 L C -0.241 176.737 176.870 0.180 0.000 1.014 106 L CA -0.728 54.244 54.840 0.221 0.000 0.815 106 L CB 1.861 44.046 42.059 0.210 0.000 1.247 106 L HN 0.581 nan 8.230 nan 0.000 0.421 107 R N 3.413 123.954 120.500 0.068 0.000 2.294 107 R HA 0.607 4.944 4.340 -0.005 0.000 0.319 107 R C -1.217 175.026 176.300 -0.095 0.000 0.984 107 R CA -0.230 55.760 56.100 -0.183 0.000 0.861 107 R CB 0.697 30.917 30.300 -0.133 0.000 1.104 107 R HN 0.566 nan 8.270 nan 0.000 0.451 108 L N 4.917 126.094 121.223 -0.076 0.000 2.399 108 L HA 0.339 4.676 4.340 -0.005 0.000 0.266 108 L C 1.182 178.116 176.870 0.107 0.000 1.114 108 L CA -0.599 54.256 54.840 0.024 0.000 0.804 108 L CB 1.304 43.352 42.059 -0.017 0.000 1.146 108 L HN 0.745 nan 8.230 nan 0.000 0.451 109 K N 0.102 120.555 120.400 0.088 0.000 2.103 109 K HA -0.034 4.283 4.320 -0.005 0.000 0.204 109 K C 0.544 177.252 176.600 0.181 0.000 1.052 109 K CA 1.126 57.469 56.287 0.094 0.000 0.945 109 K CB 0.006 32.533 32.500 0.045 0.000 0.722 109 K HN 0.800 nan 8.250 nan 0.000 0.443 110 T N -0.242 114.421 114.554 0.182 0.000 2.887 110 T HA 0.360 4.706 4.350 -0.005 0.000 0.288 110 T C -2.906 171.759 174.700 -0.059 0.000 1.021 110 T CA -2.476 59.707 62.100 0.139 0.000 1.000 110 T CB 2.346 71.280 68.868 0.110 0.000 1.034 110 T HN -0.185 nan 8.240 nan 0.000 0.467 111 P HA 0.349 nan 4.420 nan 0.000 0.275 111 P C -0.274 176.737 177.300 -0.482 0.000 1.227 111 P CA -0.546 62.033 63.100 -0.869 0.000 0.781 111 P CB 0.713 31.788 31.700 -1.041 0.000 0.906 112 I N 2.046 122.231 120.570 -0.642 0.000 2.588 112 I HA 0.046 4.213 4.170 -0.005 0.000 0.283 112 I C 0.991 176.809 176.117 -0.498 0.000 1.119 112 I CA 0.604 61.603 61.300 -0.502 0.000 1.419 112 I CB 0.198 37.949 38.000 -0.416 0.000 1.394 112 I HN 0.231 nan 8.210 nan 0.000 0.562 113 T N 6.965 121.372 114.554 -0.245 0.000 2.738 113 T HA 0.357 4.704 4.350 -0.005 0.000 0.298 113 T C -0.179 174.442 174.700 -0.131 0.000 0.962 113 T CA -0.385 61.561 62.100 -0.256 0.000 0.972 113 T CB -0.120 68.689 68.868 -0.098 0.000 0.928 113 T HN 0.068 nan 8.240 nan 0.000 0.474 114 F N 4.771 124.710 119.950 -0.019 0.000 2.529 114 F HA 0.462 4.986 4.527 -0.006 0.000 0.365 114 F C 1.357 177.152 175.800 -0.007 0.000 1.102 114 F CA -0.730 57.265 58.000 -0.008 0.000 1.271 114 F CB 0.241 39.241 39.000 0.000 0.000 1.120 114 F HN 0.571 nan 8.300 nan 0.000 0.579 115 R N 1.391 122.005 120.500 0.189 0.000 3.034 115 R HA 0.569 4.906 4.340 -0.005 0.000 0.264 115 R C -1.268 175.060 176.300 0.046 0.000 1.030 115 R CA -1.252 54.902 56.100 0.089 0.000 0.903 115 R CB 0.656 30.990 30.300 0.057 0.000 1.414 115 R HN 0.360 nan 8.270 nan 0.000 0.429 116 M N 2.664 122.274 119.600 0.017 0.000 2.284 116 M HA 0.140 4.617 4.480 -0.005 0.000 0.351 116 M C -0.244 176.040 176.300 -0.027 0.000 1.443 116 M CA 0.920 56.211 55.300 -0.014 0.000 1.031 116 M CB -0.538 32.052 32.600 -0.016 0.000 1.893 116 M HN 0.732 nan 8.290 nan 0.000 0.456 117 N N 1.853 120.509 118.700 -0.073 0.000 2.909 117 N HA -0.143 4.594 4.740 -0.005 0.000 0.242 117 N C -1.257 174.206 175.510 -0.078 0.000 0.975 117 N CA 0.996 53.982 53.050 -0.107 0.000 0.921 117 N CB -1.374 37.070 38.487 -0.071 0.000 1.112 117 N HN 0.480 nan 8.380 nan 0.000 0.581 118 V N 0.039 119.940 119.914 -0.021 0.000 2.439 118 V HA 0.821 4.937 4.120 -0.005 0.000 0.277 118 V C -0.124 176.028 176.094 0.097 0.000 1.008 118 V CA -0.256 62.083 62.300 0.064 0.000 0.846 118 V CB 1.579 33.486 31.823 0.139 0.000 1.031 118 V HN 0.375 nan 8.190 nan 0.000 0.441 119 A N 6.612 129.421 122.820 -0.018 0.000 2.574 119 A HA 1.009 5.325 4.320 -0.005 0.000 0.297 119 A C -3.246 174.280 177.584 -0.096 0.000 1.062 119 A CA -1.418 50.476 52.037 -0.237 0.000 0.686 119 A CB 2.568 21.471 19.000 -0.162 0.000 1.285 119 A HN 0.441 nan 8.150 nan 0.000 0.403 120 P HA 0.506 nan 4.420 nan 0.000 0.279 120 P C -0.206 177.137 177.300 0.071 0.000 1.252 120 P CA 0.016 63.102 63.100 -0.022 0.000 0.811 120 P CB 1.577 33.212 31.700 -0.108 0.000 1.035 121 A N 1.769 124.605 122.820 0.027 0.000 2.279 121 A HA 0.431 4.748 4.320 -0.005 0.000 0.303 121 A C 0.126 177.593 177.584 -0.195 0.000 1.108 121 A CA -0.437 51.413 52.037 -0.310 0.000 0.830 121 A CB -0.019 18.643 19.000 -0.563 0.000 1.106 121 A HN 0.633 nan 8.150 nan 0.000 0.493 122 C N 1.212 120.337 119.300 -0.293 0.000 2.536 122 C HA 0.480 4.937 4.460 -0.005 0.000 0.396 122 C C 0.943 175.979 174.990 0.077 0.000 1.279 122 C CA -0.375 58.552 59.018 -0.152 0.000 2.148 122 C CB -0.806 26.705 27.740 -0.382 0.000 2.584 122 C HN 0.745 nan 8.230 nan 0.000 0.579 123 L N 1.550 122.860 121.223 0.145 0.000 2.569 123 L HA 0.446 4.783 4.340 -0.005 0.000 0.247 123 L C 0.537 177.582 176.870 0.291 0.000 1.135 123 L CA -0.329 54.630 54.840 0.199 0.000 0.812 123 L CB 0.398 42.540 42.059 0.138 0.000 1.431 123 L HN 0.659 nan 8.230 nan 0.000 0.499 124 E N -0.117 120.142 120.200 0.099 0.000 2.221 124 E HA 0.237 4.584 4.350 -0.005 0.000 0.268 124 E C 0.160 176.812 176.600 0.086 0.000 0.933 124 E CA -0.749 55.691 56.400 0.067 0.000 0.809 124 E CB 2.426 32.134 29.700 0.013 0.000 1.190 124 E HN 0.385 nan 8.360 nan 0.000 0.406 125 R N 1.763 122.293 120.500 0.051 0.000 2.088 125 R HA -0.187 4.150 4.340 -0.005 0.000 0.232 125 R C 0.917 177.211 176.300 -0.010 0.000 1.136 125 R CA 2.060 58.171 56.100 0.018 0.000 0.926 125 R CB -0.270 30.035 30.300 0.008 0.000 0.837 125 R HN 0.556 nan 8.270 nan 0.000 0.429 126 D N -0.407 119.993 120.400 0.001 0.000 2.104 126 D HA -0.212 4.425 4.640 -0.005 0.000 0.194 126 D C 1.570 177.851 176.300 -0.033 0.000 0.994 126 D CA 1.307 55.292 54.000 -0.024 0.000 0.830 126 D CB -0.672 40.123 40.800 -0.007 0.000 0.959 126 D HN 0.402 nan 8.370 nan 0.000 0.452 127 W N 1.948 123.143 121.300 -0.175 0.000 2.338 127 W HA -0.164 4.493 4.660 -0.005 0.000 0.304 127 W C 2.416 178.757 176.519 -0.296 0.000 1.212 127 W CA 2.424 59.623 57.345 -0.242 0.000 1.264 127 W CB -0.382 28.913 29.460 -0.275 0.000 1.142 127 W HN -0.022 nan 8.180 nan 0.000 0.512 128 A N 0.224 122.916 122.820 -0.214 0.000 1.902 128 A HA -0.226 4.090 4.320 -0.005 0.000 0.217 128 A C 1.836 179.154 177.584 -0.444 0.000 1.181 128 A CA 1.932 53.717 52.037 -0.420 0.000 0.623 128 A CB -0.824 18.082 19.000 -0.156 0.000 0.818 128 A HN 0.503 nan 8.150 nan 0.000 0.443 129 E N 0.007 120.020 120.200 -0.311 0.000 2.106 129 E HA -0.055 4.292 4.350 -0.005 0.000 0.192 129 E C 1.190 177.580 176.600 -0.350 0.000 0.984 129 E CA 1.048 57.263 56.400 -0.308 0.000 0.806 129 E CB -0.136 29.437 29.700 -0.211 0.000 0.750 129 E HN 0.444 nan 8.360 nan 0.000 0.458 130 S N 0.708 116.193 115.700 -0.358 0.000 2.859 130 S HA 0.080 4.547 4.470 -0.005 0.000 0.245 130 S C 0.795 175.121 174.600 -0.456 0.000 1.008 130 S CA 0.003 57.998 58.200 -0.343 0.000 1.089 130 S CB -0.283 62.761 63.200 -0.260 0.000 0.798 130 S HN 0.278 nan 8.310 nan 0.000 0.477 131 M N -0.554 118.687 119.600 -0.600 0.000 2.757 131 M HA -0.301 4.175 4.480 -0.005 0.000 0.145 131 M C 0.920 176.653 176.300 -0.945 0.000 0.694 131 M CA 1.446 56.132 55.300 -1.024 0.000 0.517 131 M CB -1.833 30.257 32.600 -0.851 0.000 1.912 131 M HN 0.253 nan 8.290 nan 0.000 0.355 132 T N -1.157 113.057 114.554 -0.566 0.000 3.060 132 T HA 0.084 4.431 4.350 -0.005 0.000 0.249 132 T C 0.552 175.098 174.700 -0.258 0.000 1.079 132 T CA 0.138 62.009 62.100 -0.382 0.000 1.013 132 T CB 0.132 68.822 68.868 -0.298 0.000 0.975 132 T HN 0.424 nan 8.240 nan 0.000 0.518 133 Q N 1.292 120.952 119.800 -0.233 0.000 2.524 133 Q HA 0.145 4.482 4.340 -0.005 0.000 0.246 133 Q C 1.274 177.322 176.000 0.080 0.000 1.063 133 Q CA 0.535 56.316 55.803 -0.036 0.000 0.945 133 Q CB 0.662 29.433 28.738 0.055 0.000 1.292 133 Q HN 0.110 nan 8.270 nan 0.000 0.518 134 K N -0.340 120.110 120.400 0.084 0.000 2.062 134 K HA 0.001 4.318 4.320 -0.005 0.000 0.205 134 K C 0.467 177.153 176.600 0.144 0.000 1.051 134 K CA 1.406 57.749 56.287 0.095 0.000 0.941 134 K CB 0.113 32.637 32.500 0.041 0.000 0.719 134 K HN 0.810 nan 8.250 nan 0.000 0.440 135 T N -2.570 112.049 114.554 0.109 0.000 2.865 135 T HA 0.657 5.003 4.350 -0.005 0.000 0.294 135 T C -0.160 174.474 174.700 -0.110 0.000 1.119 135 T CA -0.867 61.215 62.100 -0.029 0.000 1.007 135 T CB 2.304 71.151 68.868 -0.036 0.000 1.225 135 T HN 0.126 nan 8.240 nan 0.000 0.515 136 G N -0.308 108.303 108.800 -0.315 0.000 2.733 136 G HA2 0.727 4.683 3.960 -0.005 0.000 0.288 136 G HA3 0.727 4.683 3.960 -0.005 0.000 0.288 136 G C -1.520 173.157 174.900 -0.372 0.000 1.373 136 G CA -1.129 43.717 45.100 -0.425 0.000 0.895 136 G HN 0.921 nan 8.290 nan 0.000 0.479 137 I N 0.525 120.865 120.570 -0.383 0.000 2.436 137 I HA 0.451 4.618 4.170 -0.005 0.000 0.289 137 I C -0.503 175.501 176.117 -0.188 0.000 1.010 137 I CA -1.043 60.151 61.300 -0.177 0.000 1.098 137 I CB 1.908 39.923 38.000 0.025 0.000 1.266 137 I HN 0.279 nan 8.210 nan 0.000 0.434 138 V N 5.959 125.827 119.914 -0.077 0.000 2.667 138 V HA 0.813 4.930 4.120 -0.005 0.000 0.308 138 V C -0.229 175.894 176.094 0.048 0.000 1.048 138 V CA 0.044 62.376 62.300 0.052 0.000 0.928 138 V CB 2.158 34.097 31.823 0.194 0.000 1.004 138 V HN 0.932 nan 8.190 nan 0.000 0.444 139 S N 3.513 119.252 115.700 0.064 0.000 2.607 139 S HA 1.032 5.499 4.470 -0.005 0.000 0.273 139 S C -0.413 174.169 174.600 -0.030 0.000 1.148 139 S CA -0.136 58.057 58.200 -0.013 0.000 0.833 139 S CB 1.687 64.866 63.200 -0.036 0.000 1.130 139 S HN 2.127 nan 8.310 nan 0.000 0.470 140 G N -0.372 108.340 108.800 -0.147 0.000 2.320 140 G HA2 0.416 4.373 3.960 -0.005 0.000 0.297 140 G HA3 0.416 4.373 3.960 -0.005 0.000 0.297 140 G C -1.247 173.483 174.900 -0.283 0.000 1.344 140 G CA -0.810 44.204 45.100 -0.142 0.000 0.851 140 G HN 0.597 nan 8.290 nan 0.000 0.567 141 F N 1.663 121.610 119.950 -0.005 0.000 2.639 141 F HA 0.405 4.928 4.527 -0.006 0.000 0.300 141 F C 1.878 177.681 175.800 0.005 0.000 1.109 141 F CA 0.223 58.220 58.000 -0.004 0.000 1.335 141 F CB 0.642 39.635 39.000 -0.011 0.000 1.014 141 F HN 0.666 nan 8.300 nan 0.000 0.537 142 G N 0.510 109.382 108.800 0.121 0.000 2.712 142 G HA2 0.148 4.105 3.960 -0.005 0.000 0.258 142 G HA3 0.148 4.105 3.960 -0.005 0.000 0.258 142 G C 0.214 175.155 174.900 0.070 0.000 1.241 142 G CA -0.726 44.430 45.100 0.092 0.000 0.923 142 G HN 0.170 nan 8.290 nan 0.000 0.548 143 R N -1.167 119.371 120.500 0.063 0.000 2.698 143 R HA 0.099 4.436 4.340 -0.005 0.000 0.266 143 R C 1.552 177.856 176.300 0.008 0.000 1.026 143 R CA 0.821 56.955 56.100 0.057 0.000 1.102 143 R CB 0.208 30.548 30.300 0.066 0.000 0.978 143 R HN 0.666 nan 8.270 nan 0.000 0.436 144 T N -1.944 112.610 114.554 -0.000 0.000 3.081 144 T HA 0.107 4.454 4.350 -0.005 0.000 0.250 144 T C 0.086 174.461 174.700 -0.542 0.000 1.100 144 T CA 0.236 62.228 62.100 -0.180 0.000 1.038 144 T CB 0.002 68.813 68.868 -0.095 0.000 0.962 144 T HN 0.682 nan 8.240 nan 0.000 0.516 148 K N 0.991 121.443 120.400 0.086 0.000 2.379 148 K HA 0.206 4.523 4.320 -0.005 0.000 0.194 148 K C 1.016 177.656 176.600 0.066 0.000 1.031 148 K CA 0.450 56.774 56.287 0.061 0.000 1.037 148 K CB 0.782 33.305 32.500 0.038 0.000 0.824 148 K HN 0.085 nan 8.250 nan 0.000 0.516 149 G N 1.452 110.313 108.800 0.102 0.000 2.590 149 G HA2 -0.009 3.947 3.960 -0.005 0.000 0.276 149 G HA3 -0.009 3.947 3.960 -0.005 0.000 0.276 149 G C -0.383 174.571 174.900 0.089 0.000 1.337 149 G CA -0.337 44.825 45.100 0.103 0.000 1.030 149 G HN 0.137 nan 8.290 nan 0.000 0.534 150 R N -1.138 119.415 120.500 0.089 0.000 2.782 150 R HA 0.361 4.698 4.340 -0.005 0.000 0.258 150 R C -0.105 176.247 176.300 0.087 0.000 1.055 150 R CA -0.690 55.456 56.100 0.077 0.000 1.065 150 R CB 0.842 31.181 30.300 0.064 0.000 1.172 150 R HN 0.464 nan 8.270 nan 0.000 0.510 151 Q N 0.803 120.653 119.800 0.084 0.000 2.315 151 Q HA -0.020 4.317 4.340 -0.005 0.000 0.289 151 Q C -0.807 175.257 176.000 0.107 0.000 1.044 151 Q CA 0.738 56.600 55.803 0.098 0.000 0.920 151 Q CB 0.769 29.563 28.738 0.094 0.000 1.214 151 Q HN 0.485 nan 8.270 nan 0.000 0.392 152 S N 2.146 117.922 115.700 0.126 0.000 2.531 152 S HA 0.064 4.531 4.470 -0.005 0.000 0.279 152 S C 0.873 175.592 174.600 0.198 0.000 1.305 152 S CA 0.131 58.410 58.200 0.130 0.000 1.058 152 S CB 0.812 64.067 63.200 0.091 0.000 0.899 152 S HN 0.805 nan 8.310 nan 0.000 0.493 153 T N 4.413 119.058 114.554 0.152 0.000 3.067 153 T HA 0.165 4.511 4.350 -0.005 0.000 0.261 153 T C 0.576 175.420 174.700 0.240 0.000 1.110 153 T CA 0.516 62.712 62.100 0.160 0.000 1.113 153 T CB -0.094 68.826 68.868 0.087 0.000 0.917 153 T HN 0.439 nan 8.240 nan 0.000 0.499 154 R N 1.433 122.046 120.500 0.188 0.000 2.532 154 R HA 0.401 4.737 4.340 -0.005 0.000 0.295 154 R C -0.765 175.504 176.300 -0.051 0.000 0.968 154 R CA -0.913 55.259 56.100 0.120 0.000 0.916 154 R CB 1.349 31.670 30.300 0.035 0.000 1.124 154 R HN 0.203 nan 8.270 nan 0.000 0.463 155 L N 2.882 123.953 121.223 -0.253 0.000 2.410 155 L HA 0.196 4.533 4.340 -0.005 0.000 0.273 155 L C -0.337 176.307 176.870 -0.376 0.000 1.144 155 L CA 0.805 55.189 54.840 -0.760 0.000 0.863 155 L CB 0.187 41.811 42.059 -0.725 0.000 1.140 155 L HN 0.431 nan 8.230 nan 0.000 0.463 156 K N 6.217 126.410 120.400 -0.346 0.000 2.340 156 K HA 0.733 5.050 4.320 -0.005 0.000 0.244 156 K C -0.873 175.630 176.600 -0.163 0.000 0.973 156 K CA -0.802 55.370 56.287 -0.192 0.000 0.828 156 K CB 2.183 34.604 32.500 -0.131 0.000 1.226 156 K HN 0.745 nan 8.250 nan 0.000 0.437 157 M N 0.712 120.248 119.600 -0.108 0.000 2.619 157 M HA 0.627 5.104 4.480 -0.005 0.000 0.297 157 M C -1.584 174.690 176.300 -0.044 0.000 1.229 157 M CA -1.039 54.218 55.300 -0.071 0.000 0.860 157 M CB 2.173 34.731 32.600 -0.070 0.000 1.741 157 M HN 0.513 nan 8.290 nan 0.000 0.462 158 L N 1.602 122.811 121.223 -0.024 0.000 2.493 158 L HA 0.485 4.822 4.340 -0.005 0.000 0.265 158 L C -1.327 175.531 176.870 -0.021 0.000 0.954 158 L CA -0.223 54.607 54.840 -0.016 0.000 0.844 158 L CB 2.502 44.558 42.059 -0.005 0.000 1.302 158 L HN 1.058 nan 8.230 nan 0.000 0.405 159 E N 4.036 124.224 120.200 -0.019 0.000 2.223 159 E HA 0.404 4.751 4.350 -0.005 0.000 0.282 159 E C -1.153 175.424 176.600 -0.038 0.000 1.046 159 E CA -0.513 55.868 56.400 -0.033 0.000 0.857 159 E CB 1.135 30.827 29.700 -0.013 0.000 1.055 159 E HN 0.427 nan 8.360 nan 0.000 0.409 160 V N 2.567 122.432 119.914 -0.081 0.000 2.444 160 V HA 0.534 4.650 4.120 -0.005 0.000 0.294 160 V C -2.635 173.389 176.094 -0.117 0.000 1.022 160 V CA -2.775 59.488 62.300 -0.062 0.000 0.850 160 V CB 1.200 33.004 31.823 -0.032 0.000 0.992 160 V HN 0.584 nan 8.190 nan 0.000 0.426 161 P HA 0.259 nan 4.420 nan 0.000 0.271 161 P C -0.969 176.293 177.300 -0.063 0.000 1.218 161 P CA 0.133 63.208 63.100 -0.042 0.000 0.780 161 P CB 0.182 31.891 31.700 0.015 0.000 0.901 162 Y N 0.883 121.172 120.300 -0.019 0.000 2.425 162 Y HA 0.169 4.715 4.550 -0.006 0.000 0.331 162 Y C 0.739 176.585 175.900 -0.089 0.000 1.157 162 Y CA 0.439 58.510 58.100 -0.049 0.000 1.372 162 Y CB 0.317 38.710 38.460 -0.111 0.000 1.253 162 Y HN 0.053 nan 8.280 nan 0.000 0.536 163 V N 3.924 123.860 119.914 0.037 0.000 2.435 163 V HA 0.081 4.198 4.120 -0.005 0.000 0.290 163 V C -0.254 175.771 176.094 -0.115 0.000 1.030 163 V CA -1.263 60.938 62.300 -0.164 0.000 0.881 163 V CB 1.586 33.082 31.823 -0.546 0.000 0.983 163 V HN 0.756 nan 8.190 nan 0.000 0.445 164 D N 3.286 123.617 120.400 -0.116 0.000 2.583 164 D HA -0.076 4.561 4.640 -0.005 0.000 0.232 164 D C 1.367 177.624 176.300 -0.071 0.000 1.128 164 D CA 0.492 54.446 54.000 -0.078 0.000 0.859 164 D CB 0.608 41.373 40.800 -0.058 0.000 1.169 164 D HN 0.525 nan 8.370 nan 0.000 0.481 165 R N 3.088 123.562 120.500 -0.045 0.000 2.105 165 R HA -0.198 4.139 4.340 -0.005 0.000 0.239 165 R C 1.363 177.659 176.300 -0.007 0.000 1.135 165 R CA 1.456 57.545 56.100 -0.019 0.000 0.967 165 R CB -0.024 30.266 30.300 -0.017 0.000 0.861 165 R HN 0.569 nan 8.270 nan 0.000 0.442 166 N N -0.264 118.430 118.700 -0.010 0.000 2.080 166 N HA -0.154 4.583 4.740 -0.005 0.000 0.189 166 N C 1.739 177.261 175.510 0.020 0.000 1.036 166 N CA 1.559 54.613 53.050 0.006 0.000 0.846 166 N CB -0.463 38.025 38.487 0.001 0.000 1.015 166 N HN 0.136 nan 8.380 nan 0.000 0.423 167 S N 0.587 116.295 115.700 0.012 0.000 2.399 167 S HA -0.126 4.340 4.470 -0.005 0.000 0.231 167 S C 2.370 177.022 174.600 0.087 0.000 1.022 167 S CA 0.913 59.143 58.200 0.051 0.000 0.983 167 S CB -0.567 62.656 63.200 0.039 0.000 0.803 167 S HN 0.480 nan 8.310 nan 0.000 0.480 168 c N 1.640 120.248 118.600 0.014 0.000 2.418 168 c HA -0.061 4.505 4.570 -0.005 0.000 0.280 168 c C 2.600 176.755 174.090 0.108 0.000 1.223 168 c CA 1.577 57.931 56.329 0.041 0.000 1.736 168 c CB -1.327 41.177 42.510 -0.010 0.000 2.056 168 c HN 0.666 nan 8.230 nan 0.000 0.459 169 K N 0.253 120.701 120.400 0.080 0.000 2.063 169 K HA -0.152 4.165 4.320 -0.005 0.000 0.208 169 K C 1.939 178.590 176.600 0.084 0.000 1.048 169 K CA 1.601 57.941 56.287 0.088 0.000 0.928 169 K CB -0.386 32.153 32.500 0.065 0.000 0.713 169 K HN 0.558 nan 8.250 nan 0.000 0.442 170 L N 1.143 122.410 121.223 0.075 0.000 1.989 170 L HA -0.233 4.104 4.340 -0.005 0.000 0.211 170 L C 2.673 179.584 176.870 0.069 0.000 1.071 170 L CA 1.782 56.660 54.840 0.063 0.000 0.749 170 L CB -0.770 41.325 42.059 0.060 0.000 0.890 170 L HN 0.302 nan 8.230 nan 0.000 0.431 171 S N -1.874 113.892 115.700 0.110 0.000 2.474 171 S HA -0.082 4.385 4.470 -0.005 0.000 0.235 171 S C 1.160 175.808 174.600 0.080 0.000 0.997 171 S CA 0.384 58.641 58.200 0.095 0.000 0.949 171 S CB -0.280 63.014 63.200 0.156 0.000 0.766 171 S HN 0.296 nan 8.310 nan 0.000 0.517 172 S N 0.567 116.335 115.700 0.112 0.000 2.562 172 S HA 0.431 4.898 4.470 -0.005 0.000 0.275 172 S C 0.718 175.342 174.600 0.039 0.000 1.281 172 S CA -0.691 57.593 58.200 0.140 0.000 1.045 172 S CB 1.073 64.421 63.200 0.246 0.000 0.962 172 S HN 0.355 nan 8.310 nan 0.000 0.503 173 S N 3.380 119.037 115.700 -0.071 0.000 2.593 173 S HA 0.290 4.757 4.470 -0.005 0.000 0.217 173 S C -0.606 173.550 174.600 -0.739 0.000 0.966 173 S CA 0.096 58.041 58.200 -0.425 0.000 0.914 173 S CB -0.271 62.556 63.200 -0.621 0.000 0.776 173 S HN 0.624 nan 8.310 nan 0.000 0.523 174 F N 0.384 120.389 119.950 0.093 0.000 2.603 174 F HA 0.479 5.001 4.527 -0.008 0.000 0.317 174 F C -0.050 175.811 175.800 0.103 0.000 1.066 174 F CA -1.666 56.354 58.000 0.033 0.000 0.941 174 F CB 0.615 39.540 39.000 -0.125 0.000 1.291 174 F HN -0.170 nan 8.300 nan 0.000 0.472 175 I N 4.045 124.764 120.570 0.249 0.000 2.668 175 I HA -0.024 4.143 4.170 -0.005 0.000 0.285 175 I C 0.004 176.263 176.117 0.237 0.000 1.168 175 I CA 0.244 61.654 61.300 0.183 0.000 1.424 175 I CB -0.142 37.931 38.000 0.121 0.000 1.377 175 I HN 0.256 nan 8.210 nan 0.000 0.560 176 I N 7.002 127.699 120.570 0.211 0.000 2.287 176 I HA 0.098 4.264 4.170 -0.005 0.000 0.290 176 I C 1.096 177.292 176.117 0.132 0.000 1.069 176 I CA -0.275 61.154 61.300 0.215 0.000 1.237 176 I CB 0.373 38.474 38.000 0.168 0.000 1.418 176 I HN 0.575 nan 8.210 nan 0.000 0.481 177 T N 2.448 117.074 114.554 0.119 0.000 2.754 177 T HA 0.147 4.494 4.350 -0.005 0.000 0.286 177 T C 0.871 175.581 174.700 0.018 0.000 0.997 177 T CA -0.349 61.779 62.100 0.046 0.000 0.982 177 T CB 1.100 69.967 68.868 -0.001 0.000 1.027 177 T HN 0.556 nan 8.240 nan 0.000 0.529 178 Q N -0.030 119.752 119.800 -0.031 0.000 2.515 178 Q HA 0.035 4.371 4.340 -0.005 0.000 0.212 178 Q C 1.091 177.045 176.000 -0.078 0.000 0.970 178 Q CA 0.260 56.035 55.803 -0.046 0.000 0.941 178 Q CB -0.035 28.664 28.738 -0.064 0.000 0.998 178 Q HN 0.525 nan 8.270 nan 0.000 0.518 179 N N -0.424 118.212 118.700 -0.105 0.000 2.280 179 N HA 0.120 4.856 4.740 -0.005 0.000 0.192 179 N C -0.175 175.380 175.510 0.074 0.000 1.109 179 N CA 0.482 53.476 53.050 -0.094 0.000 0.855 179 N CB 0.512 38.867 38.487 -0.221 0.000 0.974 179 N HN 0.231 nan 8.380 nan 0.000 0.482 180 M N 0.093 119.743 119.600 0.084 0.000 2.644 180 M HA 0.491 4.968 4.480 -0.005 0.000 0.304 180 M C -1.077 175.321 176.300 0.162 0.000 1.215 180 M CA -1.087 54.271 55.300 0.097 0.000 0.871 180 M CB 2.456 35.124 32.600 0.113 0.000 1.740 180 M HN -0.075 nan 8.290 nan 0.000 0.464 181 F N -1.171 118.797 119.950 0.030 0.000 2.645 181 F HA 0.790 5.315 4.527 -0.004 0.000 0.310 181 F C -1.650 174.160 175.800 0.016 0.000 1.102 181 F CA -1.355 56.648 58.000 0.005 0.000 0.952 181 F CB 0.778 39.774 39.000 -0.008 0.000 1.326 181 F HN 0.517 nan 8.300 nan 0.000 0.456 182 c N 2.511 121.255 118.600 0.239 0.000 2.365 182 c HA 0.967 5.534 4.570 -0.005 0.000 0.351 182 c C 0.081 174.273 174.090 0.170 0.000 1.240 182 c CA 0.216 56.599 56.329 0.089 0.000 2.062 182 c CB 0.289 42.744 42.510 -0.091 0.000 2.387 182 c HN 1.096 nan 8.230 nan 0.000 0.537 183 A N 2.472 125.370 122.820 0.130 0.000 2.547 183 A HA 0.923 5.240 4.320 -0.005 0.000 0.297 183 A C -0.149 177.537 177.584 0.171 0.000 1.056 183 A CA 0.420 52.501 52.037 0.072 0.000 0.688 183 A CB 1.088 20.013 19.000 -0.126 0.000 1.282 183 A HN 2.037 nan 8.150 nan 0.000 0.400 184 G N 0.141 109.018 108.800 0.129 0.000 2.233 184 G HA2 0.366 4.323 3.960 -0.005 0.000 0.162 184 G HA3 0.366 4.323 3.960 -0.005 0.000 0.162 184 G C 1.108 176.152 174.900 0.240 0.000 1.327 184 G CA 0.817 46.035 45.100 0.198 0.000 1.187 184 G HN 2.161 nan 8.290 nan 0.000 0.479 185 T N -0.349 114.181 114.554 -0.040 0.000 2.777 185 T HA -0.332 4.015 4.350 -0.005 0.000 0.259 185 T C 1.343 176.036 174.700 -0.013 0.000 1.034 185 T CA 2.487 64.568 62.100 -0.031 0.000 1.161 185 T CB -0.619 68.240 68.868 -0.014 0.000 0.843 185 T HN 0.840 nan 8.240 nan 0.000 0.477 186 K N 1.706 122.110 120.400 0.006 0.000 2.550 186 K HA -0.083 4.234 4.320 -0.005 0.000 0.280 186 K C 0.277 176.881 176.600 0.007 0.000 0.987 186 K CA 0.204 56.498 56.287 0.012 0.000 1.048 186 K CB 0.260 32.775 32.500 0.023 0.000 0.879 186 K HN 0.279 nan 8.250 nan 0.000 0.491 187 Q N 3.815 123.620 119.800 0.008 0.000 3.179 187 Q HA 0.074 4.411 4.340 -0.005 0.000 0.328 187 Q C -0.925 175.073 176.000 -0.003 0.000 1.336 187 Q CA 0.612 56.418 55.803 0.005 0.000 0.939 187 Q CB 0.034 28.782 28.738 0.016 0.000 1.658 187 Q HN 0.502 nan 8.270 nan 0.000 0.486 188 E N 0.574 120.775 120.200 0.001 0.000 2.314 188 E HA 0.503 4.850 4.350 -0.005 0.000 0.272 188 E C -1.262 175.347 176.600 0.015 0.000 0.884 188 E CA -0.532 55.867 56.400 -0.001 0.000 0.753 188 E CB 1.894 31.598 29.700 0.006 0.000 1.213 188 E HN 0.068 nan 8.360 nan 0.000 0.432 189 D N 0.161 120.568 120.400 0.012 0.000 2.913 189 D HA 0.379 5.016 4.640 -0.005 0.000 0.293 189 D C -1.660 174.655 176.300 0.026 0.000 1.238 189 D CA -0.279 53.743 54.000 0.037 0.000 0.738 189 D CB 0.863 41.676 40.800 0.022 0.000 1.254 189 D HN 0.452 nan 8.370 nan 0.000 0.429 190 A N -0.290 122.554 122.820 0.040 0.000 2.240 190 A HA 0.830 5.146 4.320 -0.005 0.000 0.292 190 A C 0.009 177.588 177.584 -0.009 0.000 1.121 190 A CA 0.054 52.103 52.037 0.021 0.000 0.851 190 A CB 0.796 19.811 19.000 0.024 0.000 1.167 190 A HN 0.798 nan 8.150 nan 0.000 0.503 191 c N -2.092 116.507 118.600 -0.002 0.000 3.272 191 c HA 0.494 5.061 4.570 -0.005 0.000 0.363 191 c C -0.451 173.660 174.090 0.035 0.000 1.514 191 c CA -0.491 55.844 56.329 0.010 0.000 1.185 191 c CB 0.678 43.194 42.510 0.011 0.000 1.716 191 c HN 1.057 nan 8.230 nan 0.000 0.440 192 Q N 0.416 120.248 119.800 0.053 0.000 2.304 192 Q HA 0.377 4.714 4.340 -0.005 0.000 0.301 192 Q C 1.134 177.188 176.000 0.090 0.000 1.063 192 Q CA 2.010 57.862 55.803 0.082 0.000 0.947 192 Q CB 0.273 29.060 28.738 0.082 0.000 1.201 192 Q HN 1.685 nan 8.270 nan 0.000 0.389 193 G N 3.573 112.439 108.800 0.109 0.000 2.234 193 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.235 193 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.235 193 G C 0.416 175.369 174.900 0.089 0.000 0.997 193 G CA 0.254 45.419 45.100 0.108 0.000 0.623 193 G HN 0.743 nan 8.290 nan 0.000 0.514 194 D N 0.975 121.419 120.400 0.074 0.000 2.346 194 D HA 0.193 4.830 4.640 -0.005 0.000 0.206 194 D C 1.337 177.667 176.300 0.050 0.000 1.001 194 D CA 0.708 54.743 54.000 0.059 0.000 0.871 194 D CB 0.103 40.927 40.800 0.041 0.000 0.943 194 D HN 0.359 nan 8.370 nan 0.000 0.518 195 S N -0.352 115.388 115.700 0.068 0.000 2.573 195 S HA 0.272 4.739 4.470 -0.005 0.000 0.297 195 S C 1.548 176.138 174.600 -0.016 0.000 1.280 195 S CA 0.866 59.116 58.200 0.083 0.000 1.061 195 S CB 0.865 64.218 63.200 0.255 0.000 0.812 195 S HN 0.482 nan 8.310 nan 0.000 0.500 196 G N 2.203 110.990 108.800 -0.021 0.000 2.241 196 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.244 196 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.244 196 G C 0.472 175.384 174.900 0.019 0.000 0.998 196 G CA -0.007 45.056 45.100 -0.061 0.000 0.621 196 G HN 1.133 nan 8.290 nan 0.000 0.519 197 G N 0.896 109.728 108.800 0.054 0.000 2.683 197 G HA2 0.553 4.510 3.960 -0.005 0.000 0.260 197 G HA3 0.553 4.510 3.960 -0.005 0.000 0.260 197 G C -1.868 173.130 174.900 0.164 0.000 1.238 197 G CA -0.074 45.088 45.100 0.103 0.000 0.934 197 G HN 0.396 nan 8.290 nan 0.000 0.534 198 P HA 0.166 nan 4.420 nan 0.000 0.282 198 P C -1.121 176.338 177.300 0.264 0.000 1.249 198 P CA -0.151 63.087 63.100 0.230 0.000 0.806 198 P CB 1.429 33.284 31.700 0.259 0.000 0.984 199 H N 2.823 121.995 119.070 0.170 0.000 2.906 199 H HA 0.433 4.986 4.556 -0.005 0.000 0.324 199 H C -1.381 174.008 175.328 0.101 0.000 0.973 199 H CA -0.672 55.449 56.048 0.121 0.000 1.321 199 H CB 1.276 31.094 29.762 0.092 0.000 1.535 199 H HN 0.217 nan 8.280 nan 0.000 0.518 200 V N 2.721 122.575 119.914 -0.100 0.000 2.864 200 V HA 0.703 4.820 4.120 -0.005 0.000 0.314 200 V C -0.271 175.815 176.094 -0.014 0.000 1.073 200 V CA -0.707 61.594 62.300 0.002 0.000 0.956 200 V CB 1.856 33.634 31.823 -0.076 0.000 1.023 200 V HN 0.711 nan 8.190 nan 0.000 0.435 201 T N 3.197 117.821 114.554 0.118 0.000 2.824 201 T HA 0.532 4.879 4.350 -0.005 0.000 0.282 201 T C -0.361 174.403 174.700 0.106 0.000 0.993 201 T CA -0.470 61.699 62.100 0.115 0.000 0.967 201 T CB 1.438 70.412 68.868 0.176 0.000 0.960 201 T HN 0.950 nan 8.240 nan 0.000 0.441 202 R N 2.518 122.999 120.500 -0.032 0.000 2.349 202 R HA 0.566 4.902 4.340 -0.005 0.000 0.299 202 R C -1.534 174.791 176.300 0.041 0.000 1.027 202 R CA -0.473 55.472 56.100 -0.259 0.000 0.958 202 R CB 0.467 30.465 30.300 -0.504 0.000 1.047 202 R HN 0.575 nan 8.270 nan 0.000 0.468 203 F N 4.508 124.450 119.950 -0.014 0.000 2.671 203 F HA 0.264 4.788 4.527 -0.005 0.000 0.332 203 F C -0.685 175.176 175.800 0.103 0.000 1.189 203 F CA -0.674 57.383 58.000 0.096 0.000 0.988 203 F CB 1.084 40.237 39.000 0.254 0.000 1.258 203 F HN 0.727 nan 8.300 nan 0.000 0.471 204 K N 5.677 125.775 120.400 -0.504 0.000 3.257 204 K HA -0.241 4.075 4.320 -0.005 0.000 0.270 204 K C -0.347 176.180 176.600 -0.122 0.000 0.984 204 K CA 1.138 57.227 56.287 -0.330 0.000 0.739 204 K CB -1.057 31.240 32.500 -0.338 0.000 1.351 204 K HN 0.895 nan 8.250 nan 0.000 0.463 205 D N -2.235 118.082 120.400 -0.138 0.000 3.077 205 D HA -0.139 4.498 4.640 -0.005 0.000 0.217 205 D C -0.395 175.872 176.300 -0.056 0.000 1.162 205 D CA 1.931 55.883 54.000 -0.080 0.000 0.943 205 D CB -1.059 39.740 40.800 -0.003 0.000 1.122 205 D HN 0.451 nan 8.370 nan 0.000 0.413 206 T N 0.496 114.988 114.554 -0.104 0.000 2.792 206 T HA 0.458 4.805 4.350 -0.005 0.000 0.280 206 T C -0.290 174.222 174.700 -0.314 0.000 0.990 206 T CA -0.466 61.567 62.100 -0.113 0.000 0.960 206 T CB 1.094 69.930 68.868 -0.052 0.000 0.939 206 T HN -0.102 nan 8.240 nan 0.000 0.439 207 Y N 2.238 122.340 120.300 -0.331 0.000 2.326 207 Y HA 0.543 5.090 4.550 -0.006 0.000 0.337 207 Y C -0.249 175.251 175.900 -0.666 0.000 1.023 207 Y CA -1.094 56.757 58.100 -0.415 0.000 1.143 207 Y CB 0.541 38.623 38.460 -0.631 0.000 1.183 207 Y HN 0.539 nan 8.280 nan 0.000 0.485 208 F N 2.028 121.946 119.950 -0.053 0.000 2.458 208 F HA 0.416 4.940 4.527 -0.006 0.000 0.336 208 F C -0.009 175.769 175.800 -0.037 0.000 1.114 208 F CA -1.228 56.757 58.000 -0.024 0.000 0.987 208 F CB 1.349 40.406 39.000 0.095 0.000 1.130 208 F HN 0.168 nan 8.300 nan 0.000 0.458 209 V N 3.739 123.715 119.914 0.104 0.000 2.479 209 V HA 0.165 4.282 4.120 -0.005 0.000 0.281 209 V C 0.613 176.840 176.094 0.222 0.000 1.031 209 V CA 0.765 63.133 62.300 0.115 0.000 1.038 209 V CB 0.686 32.560 31.823 0.084 0.000 0.981 209 V HN 1.019 nan 8.190 nan 0.000 0.478 210 T N 2.707 117.440 114.554 0.299 0.000 2.959 210 T HA 0.502 4.848 4.350 -0.005 0.000 0.254 210 T C 0.578 175.503 174.700 0.375 0.000 1.003 210 T CA 0.358 62.639 62.100 0.302 0.000 0.950 210 T CB 0.525 69.579 68.868 0.310 0.000 1.090 210 T HN 1.140 nan 8.240 nan 0.000 0.503 211 G N 0.526 109.582 108.800 0.426 0.000 2.660 211 G HA2 0.659 4.616 3.960 -0.005 0.000 0.290 211 G HA3 0.659 4.616 3.960 -0.005 0.000 0.290 211 G C -1.999 173.095 174.900 0.323 0.000 1.432 211 G CA -0.985 44.340 45.100 0.375 0.000 0.807 211 G HN 0.312 nan 8.290 nan 0.000 0.485 212 I N 0.831 121.546 120.570 0.243 0.000 2.436 212 I HA 0.274 4.441 4.170 -0.005 0.000 0.289 212 I C 0.096 176.298 176.117 0.143 0.000 1.010 212 I CA -1.077 60.334 61.300 0.185 0.000 1.098 212 I CB 2.217 40.275 38.000 0.096 0.000 1.266 212 I HN 0.148 nan 8.210 nan 0.000 0.434 213 V N 5.341 125.333 119.914 0.130 0.000 2.509 213 V HA -0.048 4.068 4.120 -0.005 0.000 0.297 213 V C 0.890 176.936 176.094 -0.079 0.000 1.014 213 V CA 0.752 62.986 62.300 -0.110 0.000 1.127 213 V CB 0.748 32.556 31.823 -0.025 0.000 0.925 213 V HN 0.973 nan 8.190 nan 0.000 0.480 214 S N 5.123 120.695 115.700 -0.214 0.000 2.942 214 S HA 0.350 4.817 4.470 -0.005 0.000 0.220 214 S C 0.013 174.714 174.600 0.169 0.000 0.945 214 S CA 0.087 58.344 58.200 0.095 0.000 0.851 214 S CB 0.492 63.778 63.200 0.143 0.000 0.820 214 S HN 0.887 nan 8.310 nan 0.000 0.624 215 W N -0.352 120.827 121.300 -0.203 0.000 2.937 215 W HA 0.619 5.280 4.660 0.003 0.000 0.360 215 W C -0.769 175.624 176.519 -0.210 0.000 1.215 215 W CA -0.582 56.624 57.345 -0.231 0.000 1.183 215 W CB 0.378 29.620 29.460 -0.362 0.000 1.458 215 W HN 0.557 nan 8.180 nan 0.000 0.574 216 G N 0.521 109.404 108.800 0.139 0.000 2.596 216 G HA2 0.398 4.355 3.960 -0.005 0.000 0.296 216 G HA3 0.398 4.355 3.960 -0.005 0.000 0.296 216 G C -1.575 173.438 174.900 0.188 0.000 1.513 216 G CA -0.888 44.222 45.100 0.016 0.000 0.851 216 G HN 0.486 nan 8.290 nan 0.000 0.548 220 c N -0.314 118.296 118.600 0.017 0.000 2.716 220 c HA 0.707 5.274 4.570 -0.005 0.000 0.366 220 c C 0.980 175.070 174.090 -0.001 0.000 1.073 220 c CA 0.531 56.863 56.329 0.005 0.000 1.260 220 c CB 0.364 42.882 42.510 0.012 0.000 1.755 220 c HN 2.536 nan 8.230 nan 0.000 0.475 221 A N 2.584 125.397 122.820 -0.013 0.000 2.816 221 A HA -0.233 4.084 4.320 -0.005 0.000 0.270 221 A C 1.285 178.852 177.584 -0.029 0.000 1.413 221 A CA 1.858 53.885 52.037 -0.017 0.000 0.866 221 A CB -1.439 17.556 19.000 -0.009 0.000 1.032 221 A HN 0.942 nan 8.150 nan 0.000 0.642 222 R N -0.891 119.587 120.500 -0.037 0.000 0.587 222 R HA 0.300 4.637 4.340 -0.005 0.000 0.048 222 R C 2.014 178.264 176.300 -0.084 0.000 0.448 222 R CA 0.508 56.583 56.100 -0.043 0.000 2.164 222 R CB -0.702 29.580 30.300 -0.030 0.000 0.482 222 R HN 1.399 nan 8.270 nan 0.000 0.806 223 G N 1.443 110.129 108.800 -0.190 0.000 2.389 223 G HA2 -0.304 3.653 3.960 -0.005 0.000 0.319 223 G HA3 -0.304 3.653 3.960 -0.005 0.000 0.319 223 G C -0.186 174.531 174.900 -0.305 0.000 0.972 223 G CA 1.284 46.255 45.100 -0.215 0.000 0.740 223 G HN 0.165 nan 8.290 nan 0.000 0.516 224 K N -1.184 118.980 120.400 -0.394 0.000 2.426 224 K HA 0.640 4.957 4.320 -0.005 0.000 0.251 224 K C -0.931 175.383 176.600 -0.477 0.000 0.941 224 K CA -0.813 55.274 56.287 -0.334 0.000 0.808 224 K CB 1.757 34.183 32.500 -0.124 0.000 1.265 224 K HN 0.108 nan 8.250 nan 0.000 0.432 225 Y N -1.030 119.249 120.300 -0.035 0.000 2.659 225 Y HA 0.549 5.095 4.550 -0.006 0.000 0.333 225 Y C 1.066 176.895 175.900 -0.118 0.000 1.064 225 Y CA -0.977 57.097 58.100 -0.044 0.000 1.141 225 Y CB 1.386 39.833 38.460 -0.022 0.000 1.316 225 Y HN 0.680 nan 8.280 nan 0.000 0.509 226 G N 1.425 110.296 108.800 0.119 0.000 2.372 226 G HA2 0.513 4.470 3.960 -0.005 0.000 0.283 226 G HA3 0.513 4.470 3.960 -0.005 0.000 0.283 226 G C -0.946 173.806 174.900 -0.247 0.000 1.177 226 G CA -0.386 44.656 45.100 -0.096 0.000 0.842 226 G HN 0.315 nan 8.290 nan 0.000 0.503 227 I N 1.791 121.931 120.570 -0.716 0.000 2.377 227 I HA 0.376 4.543 4.170 -0.005 0.000 0.293 227 I C -0.864 174.720 176.117 -0.888 0.000 0.987 227 I CA -1.183 59.605 61.300 -0.853 0.000 1.185 227 I CB 0.948 37.909 38.000 -1.731 0.000 1.341 227 I HN 0.342 nan 8.210 nan 0.000 0.455 228 Y N 2.653 122.513 120.300 -0.733 0.000 2.499 228 Y HA 0.382 4.930 4.550 -0.004 0.000 0.347 228 Y C 0.781 176.341 175.900 -0.566 0.000 0.987 228 Y CA -0.927 56.731 58.100 -0.737 0.000 1.044 228 Y CB 1.631 39.334 38.460 -1.262 0.000 1.245 228 Y HN 0.409 nan 8.280 nan 0.000 0.461 229 T N 2.775 117.276 114.554 -0.088 0.000 2.870 229 T HA 0.082 4.429 4.350 -0.005 0.000 0.300 229 T C -0.018 174.799 174.700 0.196 0.000 0.989 229 T CA -0.524 61.618 62.100 0.070 0.000 1.139 229 T CB 0.156 69.068 68.868 0.073 0.000 0.920 229 T HN 0.375 nan 8.240 nan 0.000 0.537 230 K N 3.916 124.512 120.400 0.327 0.000 2.262 230 K HA 0.190 4.507 4.320 -0.005 0.000 0.288 230 K C 1.084 177.899 176.600 0.357 0.000 1.090 230 K CA -0.356 56.194 56.287 0.437 0.000 0.918 230 K CB 0.119 32.797 32.500 0.297 0.000 1.139 230 K HN 0.367 nan 8.250 nan 0.000 0.462 231 V N 3.115 123.237 119.914 0.348 0.000 2.392 231 V HA -0.298 3.819 4.120 -0.005 0.000 0.249 231 V C 2.287 178.526 176.094 0.241 0.000 1.059 231 V CA 2.460 64.953 62.300 0.322 0.000 1.051 231 V CB -0.831 31.153 31.823 0.268 0.000 0.658 231 V HN 0.967 nan 8.190 nan 0.000 0.455 232 T N -1.099 113.530 114.554 0.126 0.000 2.929 232 T HA -0.108 4.239 4.350 -0.005 0.000 0.271 232 T C 1.655 176.342 174.700 -0.022 0.000 1.085 232 T CA 1.283 63.409 62.100 0.044 0.000 1.125 232 T CB -0.398 68.451 68.868 -0.031 0.000 0.874 232 T HN 0.505 nan 8.240 nan 0.000 0.494 233 A N -0.166 122.584 122.820 -0.117 0.000 2.238 233 A HA 0.469 4.785 4.320 -0.005 0.000 0.208 233 A C 1.046 178.233 177.584 -0.662 0.000 1.177 233 A CA 0.038 51.826 52.037 -0.415 0.000 0.804 233 A CB -0.549 18.082 19.000 -0.615 0.000 0.823 233 A HN 0.555 nan 8.150 nan 0.000 0.482 234 F N -1.959 118.067 119.950 0.126 0.000 2.817 234 F HA 0.266 4.790 4.527 -0.006 0.000 0.319 234 F C 1.109 177.078 175.800 0.282 0.000 1.136 234 F CA -0.594 57.542 58.000 0.227 0.000 1.177 234 F CB 0.377 39.494 39.000 0.196 0.000 1.088 234 F HN -0.011 nan 8.300 nan 0.000 0.520 235 L N 0.441 121.837 121.223 0.288 0.000 2.042 235 L HA -0.189 4.147 4.340 -0.005 0.000 0.210 235 L C 2.165 179.163 176.870 0.213 0.000 1.076 235 L CA 1.784 56.762 54.840 0.229 0.000 0.749 235 L CB -0.801 41.343 42.059 0.141 0.000 0.893 235 L HN -0.007 nan 8.230 nan 0.000 0.432 236 K N -2.096 118.430 120.400 0.211 0.000 2.062 236 K HA -0.196 4.121 4.320 -0.005 0.000 0.205 236 K C 1.864 178.592 176.600 0.212 0.000 1.051 236 K CA 1.083 57.472 56.287 0.169 0.000 0.941 236 K CB -0.768 31.820 32.500 0.146 0.000 0.719 236 K HN 0.341 nan 8.250 nan 0.000 0.440 237 W N 1.212 122.619 121.300 0.179 0.000 2.338 237 W HA -0.121 4.536 4.660 -0.004 0.000 0.304 237 W C 1.462 178.058 176.519 0.129 0.000 1.212 237 W CA 1.508 58.971 57.345 0.197 0.000 1.264 237 W CB -0.125 29.574 29.460 0.398 0.000 1.142 237 W HN -0.044 nan 8.180 nan 0.000 0.512 238 I N 0.355 121.152 120.570 0.378 0.000 2.179 238 I HA -0.320 3.847 4.170 -0.005 0.000 0.242 238 I C 2.118 178.177 176.117 -0.096 0.000 1.088 238 I CA 1.777 63.166 61.300 0.149 0.000 1.357 238 I CB -0.710 37.454 38.000 0.273 0.000 1.051 238 I HN -0.105 nan 8.210 nan 0.000 0.409 239 D N 0.498 120.879 120.400 -0.031 0.000 2.123 239 D HA -0.207 4.430 4.640 -0.005 0.000 0.196 239 D C 2.199 178.402 176.300 -0.163 0.000 0.992 239 D CA 1.120 55.070 54.000 -0.083 0.000 0.833 239 D CB -0.296 40.493 40.800 -0.018 0.000 0.954 239 D HN 0.220 nan 8.370 nan 0.000 0.455 240 R N 0.533 120.926 120.500 -0.178 0.000 2.081 240 R HA -0.085 4.252 4.340 -0.005 0.000 0.235 240 R C 2.113 178.216 176.300 -0.329 0.000 1.131 240 R CA 1.468 57.434 56.100 -0.223 0.000 0.960 240 R CB -0.056 30.108 30.300 -0.226 0.000 0.856 240 R HN -0.004 nan 8.270 nan 0.000 0.436 241 S N 0.388 115.781 115.700 -0.512 0.000 2.423 241 S HA -0.074 4.393 4.470 -0.005 0.000 0.231 241 S C 1.643 175.982 174.600 -0.435 0.000 1.014 241 S CA 1.200 59.076 58.200 -0.539 0.000 0.965 241 S CB 0.007 62.715 63.200 -0.820 0.000 0.785 241 S HN 0.366 nan 8.310 nan 0.000 0.495 242 M N 0.256 119.532 119.600 -0.541 0.000 2.495 242 M HA 0.153 4.629 4.480 -0.005 0.000 0.237 242 M C 1.227 177.283 176.300 -0.406 0.000 1.131 242 M CA 0.639 55.382 55.300 -0.930 0.000 1.032 242 M CB 0.111 32.175 32.600 -0.893 0.000 1.513 242 M HN 0.073 nan 8.290 nan 0.000 0.488 243 K N -0.164 120.107 120.400 -0.215 0.000 2.374 243 K HA 0.152 4.469 4.320 -0.005 0.000 0.202 243 K C 0.308 176.873 176.600 -0.059 0.000 1.040 243 K CA 0.403 56.634 56.287 -0.093 0.000 1.085 243 K CB 0.832 33.282 32.500 -0.084 0.000 0.873 243 K HN 0.304 nan 8.250 nan 0.000 0.539 244 T N 0.000 114.509 114.554 -0.074 0.000 3.816 244 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 244 T CA 0.000 62.070 62.100 -0.050 0.000 1.349 244 T CB 0.000 68.826 68.868 -0.069 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658