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 2d1j_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 GEGXcARGKY GIYTKVTAFL KWIDRSMK 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 0.000 176.131 176.117 0.024 0.000 1.063 16 I CA 0.000 61.310 61.300 0.017 0.000 1.566 16 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 17 V N 5.007 124.942 119.914 0.036 0.000 2.383 17 V HA 0.808 4.919 4.120 -0.015 0.000 0.275 17 V C 0.967 177.084 176.094 0.039 0.000 1.036 17 V CA 0.908 63.238 62.300 0.050 0.000 0.889 17 V CB 0.576 32.435 31.823 0.061 0.000 0.985 17 V HN 1.212 nan 8.190 nan 0.000 0.459 18 G N 3.970 112.793 108.800 0.038 0.000 2.512 18 G HA2 0.332 4.283 3.960 -0.015 0.000 0.240 18 G HA3 0.332 4.283 3.960 -0.015 0.000 0.240 18 G C 0.564 175.473 174.900 0.016 0.000 1.246 18 G CA -0.287 44.829 45.100 0.027 0.000 0.919 18 G HN 2.345 nan 8.290 nan 0.000 0.577 19 G N -1.759 107.048 108.800 0.012 0.000 2.645 19 G HA2 0.290 4.241 3.960 -0.015 0.000 0.246 19 G HA3 0.290 4.241 3.960 -0.015 0.000 0.246 19 G C -0.242 174.656 174.900 -0.004 0.000 1.322 19 G CA 1.578 46.680 45.100 0.004 0.000 0.898 19 G HN 1.865 nan 8.290 nan 0.000 0.573 20 Q N -0.434 119.357 119.800 -0.015 0.000 2.495 20 Q HA 0.609 4.940 4.340 -0.015 0.000 0.287 20 Q C -0.298 175.677 176.000 -0.040 0.000 1.078 20 Q CA -0.793 54.998 55.803 -0.021 0.000 0.793 20 Q CB 1.578 30.306 28.738 -0.016 0.000 1.459 20 Q HN 0.716 nan 8.270 nan 0.000 0.422 21 E N 0.138 120.312 120.200 -0.043 0.000 2.398 21 E HA 0.103 4.444 4.350 -0.015 0.000 0.263 21 E C -0.688 175.864 176.600 -0.081 0.000 1.046 21 E CA -0.120 56.241 56.400 -0.065 0.000 0.908 21 E CB 0.599 30.270 29.700 -0.050 0.000 0.963 21 E HN 0.442 nan 8.360 nan 0.000 0.431 22 c N 4.754 123.282 118.600 -0.120 0.000 2.627 22 c HA 0.112 4.673 4.570 -0.015 0.000 0.404 22 c C 0.748 174.770 174.090 -0.114 0.000 1.340 22 c CA -0.692 55.556 56.329 -0.136 0.000 1.758 22 c CB -0.773 41.618 42.510 -0.197 0.000 2.501 22 c HN 0.506 nan 8.230 nan 0.000 0.588 23 K N 1.717 122.059 120.400 -0.097 0.000 2.155 23 K HA 0.172 4.482 4.320 -0.015 0.000 0.237 23 K C 0.119 176.661 176.600 -0.096 0.000 1.040 23 K CA -0.435 55.805 56.287 -0.078 0.000 0.912 23 K CB 0.292 32.758 32.500 -0.058 0.000 1.137 23 K HN 0.603 nan 8.250 nan 0.000 0.498 24 D N 0.052 120.407 120.400 -0.075 0.000 2.472 24 D HA 0.092 4.723 4.640 -0.015 0.000 0.248 24 D C 0.970 177.208 176.300 -0.103 0.000 1.174 24 D CA 1.749 55.702 54.000 -0.078 0.000 0.883 24 D CB 0.065 40.833 40.800 -0.053 0.000 1.149 24 D HN 0.651 nan 8.370 nan 0.000 0.488 25 G N 3.641 112.359 108.800 -0.137 0.000 2.179 25 G HA2 -0.329 3.622 3.960 -0.015 0.000 0.260 25 G HA3 -0.329 3.622 3.960 -0.015 0.000 0.260 25 G C 0.962 175.709 174.900 -0.255 0.000 0.977 25 G CA 0.523 45.521 45.100 -0.171 0.000 0.641 25 G HN 0.594 nan 8.290 nan 0.000 0.533 26 E N -1.093 118.946 120.200 -0.269 0.000 2.318 26 E HA 0.152 4.492 4.350 -0.015 0.000 0.193 26 E C 0.714 176.968 176.600 -0.577 0.000 0.998 26 E CA 0.936 57.142 56.400 -0.322 0.000 0.859 26 E CB 0.212 29.792 29.700 -0.200 0.000 0.812 26 E HN 0.508 nan 8.360 nan 0.000 0.492 27 c N 1.674 119.882 118.600 -0.652 0.000 3.290 27 c HA 0.238 4.798 4.570 -0.015 0.000 0.206 27 c C -1.657 171.807 174.090 -1.043 0.000 1.639 27 c CA -1.024 54.751 56.329 -0.924 0.000 1.408 27 c CB 0.100 42.329 42.510 -0.468 0.000 2.197 27 c HN 0.279 nan 8.230 nan 0.000 0.508 28 P HA -0.028 nan 4.420 nan 0.000 0.236 28 P C 0.876 177.898 177.300 -0.463 0.000 1.177 28 P CA 0.897 63.600 63.100 -0.662 0.000 0.773 28 P CB -0.025 31.372 31.700 -0.505 0.000 0.878 29 W N -0.120 121.120 121.300 -0.099 0.000 3.180 29 W HA 0.328 4.979 4.660 -0.016 0.000 0.254 29 W C 0.655 177.160 176.519 -0.024 0.000 1.318 29 W CA -0.600 56.704 57.345 -0.067 0.000 1.608 29 W CB -1.599 27.817 29.460 -0.072 0.000 1.124 29 W HN -0.087 nan 8.180 nan 0.000 0.694 30 Q N 2.368 122.127 119.800 -0.068 0.000 2.327 30 Q HA 0.524 4.855 4.340 -0.015 0.000 0.254 30 Q C -0.484 175.563 176.000 0.079 0.000 0.952 30 Q CA 0.182 56.014 55.803 0.048 0.000 0.884 30 Q CB 1.171 29.880 28.738 -0.048 0.000 1.224 30 Q HN 0.223 nan 8.270 nan 0.000 0.422 31 A N 3.465 126.351 122.820 0.111 0.000 2.469 31 A HA 0.783 5.093 4.320 -0.015 0.000 0.299 31 A C -1.970 175.668 177.584 0.089 0.000 1.098 31 A CA -0.712 51.380 52.037 0.092 0.000 0.737 31 A CB 1.540 20.582 19.000 0.071 0.000 1.312 31 A HN 0.666 nan 8.150 nan 0.000 0.414 32 L N 1.448 122.693 121.223 0.036 0.000 2.406 32 L HA 0.560 4.891 4.340 -0.015 0.000 0.272 32 L C -1.280 175.514 176.870 -0.127 0.000 0.980 32 L CA -0.258 54.548 54.840 -0.055 0.000 0.831 32 L CB 1.454 43.423 42.059 -0.150 0.000 1.253 32 L HN 0.627 nan 8.230 nan 0.000 0.406 33 L N 6.398 127.448 121.223 -0.288 0.000 2.313 33 L HA 0.471 4.802 4.340 -0.015 0.000 0.282 33 L C -0.050 176.592 176.870 -0.380 0.000 1.092 33 L CA -0.422 54.181 54.840 -0.395 0.000 0.831 33 L CB 0.599 42.123 42.059 -0.892 0.000 1.159 33 L HN 0.614 nan 8.230 nan 0.000 0.442 34 I N 0.279 120.875 120.570 0.043 0.000 2.474 34 I HA 0.496 4.656 4.170 -0.015 0.000 0.294 34 I C -0.154 176.223 176.117 0.434 0.000 1.005 34 I CA -0.937 60.482 61.300 0.198 0.000 1.113 34 I CB 1.702 39.748 38.000 0.077 0.000 1.289 34 I HN 0.548 nan 8.210 nan 0.000 0.436 35 N N 3.535 122.478 118.700 0.406 0.000 2.374 35 N HA 0.127 4.858 4.740 -0.015 0.000 0.284 35 N C 0.490 176.074 175.510 0.125 0.000 1.280 35 N CA -0.214 52.968 53.050 0.220 0.000 0.963 35 N CB 0.230 38.728 38.487 0.018 0.000 1.141 35 N HN 0.710 nan 8.380 nan 0.000 0.565 36 E N -1.165 119.072 120.200 0.061 0.000 2.097 36 E HA -0.206 4.135 4.350 -0.015 0.000 0.196 36 E C 1.483 178.101 176.600 0.030 0.000 1.000 36 E CA 2.613 59.034 56.400 0.035 0.000 0.804 36 E CB -0.478 29.229 29.700 0.011 0.000 0.740 36 E HN 0.831 nan 8.360 nan 0.000 0.454 37 E N 0.755 120.971 120.200 0.027 0.000 2.485 37 E HA -0.024 4.317 4.350 -0.015 0.000 0.194 37 E C 0.703 177.318 176.600 0.026 0.000 1.098 37 E CA 0.696 57.109 56.400 0.021 0.000 0.878 37 E CB -1.228 28.481 29.700 0.015 0.000 0.939 37 E HN 0.290 nan 8.360 nan 0.000 0.503 38 N N -1.716 117.008 118.700 0.039 0.000 2.725 38 N HA -0.189 4.542 4.740 -0.015 0.000 0.249 38 N C -0.136 175.387 175.510 0.022 0.000 1.103 38 N CA 1.878 54.947 53.050 0.032 0.000 0.707 38 N CB -2.058 36.435 38.487 0.009 0.000 1.043 38 N HN 1.494 nan 8.380 nan 0.000 0.553 39 E N -0.581 119.651 120.200 0.053 0.000 2.171 39 E HA 0.660 5.001 4.350 -0.015 0.000 0.271 39 E C 0.733 177.388 176.600 0.092 0.000 0.916 39 E CA -0.233 56.193 56.400 0.043 0.000 0.774 39 E CB 1.144 30.873 29.700 0.050 0.000 1.128 39 E HN 1.126 nan 8.360 nan 0.000 0.403 40 G N 0.329 109.129 108.800 0.000 0.000 2.365 40 G HA2 0.412 4.363 3.960 -0.015 0.000 0.249 40 G HA3 0.412 4.363 3.960 -0.015 0.000 0.249 40 G C 0.357 175.312 174.900 0.091 0.000 1.288 40 G CA 0.374 45.448 45.100 -0.044 0.000 0.887 40 G HN 1.100 nan 8.290 nan 0.000 0.524 41 F N -0.658 119.266 119.950 -0.044 0.000 2.789 41 F HA 0.586 5.104 4.527 -0.015 0.000 0.320 41 F C 0.369 176.149 175.800 -0.032 0.000 1.079 41 F CA -1.188 56.794 58.000 -0.030 0.000 1.205 41 F CB 0.296 39.276 39.000 -0.033 0.000 1.046 41 F HN 0.488 nan 8.300 nan 0.000 0.586 42 c N 0.613 118.875 118.600 -0.563 0.000 3.307 42 c HA 0.734 5.294 4.570 -0.015 0.000 0.333 42 c C 0.638 174.540 174.090 -0.313 0.000 1.291 42 c CA -0.625 55.460 56.329 -0.406 0.000 1.273 42 c CB 1.135 43.306 42.510 -0.565 0.000 1.580 42 c HN 0.681 nan 8.230 nan 0.000 0.481 43 G N 0.126 108.839 108.800 -0.145 0.000 2.535 43 G HA2 0.775 4.726 3.960 -0.015 0.000 0.303 43 G HA3 0.775 4.726 3.960 -0.015 0.000 0.303 43 G C -0.258 174.601 174.900 -0.069 0.000 1.237 43 G CA 0.229 45.303 45.100 -0.044 0.000 0.986 43 G HN 1.393 nan 8.290 nan 0.000 0.494 44 G N -2.013 106.793 108.800 0.010 0.000 2.646 44 G HA2 0.539 4.489 3.960 -0.015 0.000 0.291 44 G HA3 0.539 4.489 3.960 -0.015 0.000 0.291 44 G C -1.204 173.756 174.900 0.101 0.000 1.445 44 G CA -0.411 44.709 45.100 0.033 0.000 0.814 44 G HN 0.640 nan 8.290 nan 0.000 0.495 45 T N 1.126 115.756 114.554 0.126 0.000 2.797 45 T HA 0.473 4.813 4.350 -0.015 0.000 0.279 45 T C 0.394 175.193 174.700 0.166 0.000 0.991 45 T CA -0.202 62.001 62.100 0.172 0.000 0.979 45 T CB 1.236 70.201 68.868 0.161 0.000 0.943 45 T HN 0.385 nan 8.240 nan 0.000 0.444 46 I N 4.054 124.735 120.570 0.184 0.000 2.517 46 I HA 0.091 4.252 4.170 -0.015 0.000 0.285 46 I C 1.065 177.279 176.117 0.162 0.000 1.106 46 I CA 0.022 61.421 61.300 0.165 0.000 1.402 46 I CB 0.605 38.696 38.000 0.152 0.000 1.399 46 I HN 0.596 nan 8.210 nan 0.000 0.535 47 L N 5.059 126.392 121.223 0.182 0.000 2.316 47 L HA 0.132 4.463 4.340 -0.015 0.000 0.207 47 L C 0.889 177.879 176.870 0.200 0.000 1.070 47 L CA 0.368 55.314 54.840 0.175 0.000 0.820 47 L CB -0.121 42.053 42.059 0.193 0.000 0.992 47 L HN 0.796 nan 8.230 nan 0.000 0.466 48 S N -1.931 113.938 115.700 0.282 0.000 2.724 48 S HA 0.096 4.557 4.470 -0.015 0.000 0.278 48 S C 0.334 175.162 174.600 0.381 0.000 1.190 48 S CA -0.387 58.028 58.200 0.358 0.000 0.860 48 S CB 1.095 64.518 63.200 0.372 0.000 1.206 48 S HN 0.262 nan 8.310 nan 0.000 0.507 49 E N -0.018 120.358 120.200 0.293 0.000 2.333 49 E HA -0.044 4.297 4.350 -0.015 0.000 0.198 49 E C 0.511 176.887 176.600 -0.373 0.000 1.007 49 E CA 1.216 57.514 56.400 -0.170 0.000 0.845 49 E CB -0.479 28.928 29.700 -0.488 0.000 0.766 49 E HN 0.562 nan 8.360 nan 0.000 0.507 50 F N -0.770 119.156 119.950 -0.040 0.000 2.724 50 F HA 0.289 4.807 4.527 -0.016 0.000 0.306 50 F C -0.060 175.480 175.800 -0.433 0.000 1.100 50 F CA -0.280 57.551 58.000 -0.281 0.000 1.255 50 F CB 0.711 39.443 39.000 -0.448 0.000 1.072 50 F HN -0.147 nan 8.300 nan 0.000 0.589 51 Y N 0.920 121.334 120.300 0.191 0.000 2.376 51 Y HA 0.543 5.084 4.550 -0.016 0.000 0.340 51 Y C -0.219 175.751 175.900 0.115 0.000 0.965 51 Y CA -1.281 56.905 58.100 0.143 0.000 1.078 51 Y CB 1.434 39.971 38.460 0.129 0.000 1.193 51 Y HN -0.335 nan 8.280 nan 0.000 0.452 52 I N 4.609 125.328 120.570 0.248 0.000 2.433 52 I HA 0.251 4.412 4.170 -0.015 0.000 0.292 52 I C -0.798 175.435 176.117 0.194 0.000 1.001 52 I CA -0.953 60.456 61.300 0.183 0.000 1.119 52 I CB 1.670 39.746 38.000 0.126 0.000 1.289 52 I HN 0.430 nan 8.210 nan 0.000 0.438 53 L N 5.909 127.234 121.223 0.170 0.000 2.292 53 L HA 0.623 4.954 4.340 -0.015 0.000 0.284 53 L C 0.071 177.007 176.870 0.111 0.000 1.065 53 L CA 0.800 55.738 54.840 0.163 0.000 0.806 53 L CB 1.303 43.462 42.059 0.167 0.000 1.175 53 L HN 0.786 nan 8.230 nan 0.000 0.431 54 T N 3.129 117.733 114.554 0.083 0.000 2.696 54 T HA 0.822 5.163 4.350 -0.015 0.000 0.291 54 T C -1.201 173.477 174.700 -0.036 0.000 1.095 54 T CA -0.091 62.009 62.100 0.000 0.000 1.026 54 T CB 1.268 70.097 68.868 -0.064 0.000 1.390 54 T HN 0.839 nan 8.240 nan 0.000 0.513 55 A N 0.598 123.344 122.820 -0.123 0.000 2.327 55 A HA 0.716 5.027 4.320 -0.015 0.000 0.283 55 A C 1.469 178.900 177.584 -0.255 0.000 1.127 55 A CA 0.240 52.180 52.037 -0.162 0.000 0.810 55 A CB 0.287 19.157 19.000 -0.216 0.000 1.066 55 A HN 1.144 nan 8.150 nan 0.000 0.492 56 A N 1.166 123.808 122.820 -0.296 0.000 1.933 56 A HA -0.178 4.133 4.320 -0.015 0.000 0.218 56 A C 1.840 179.079 177.584 -0.576 0.000 1.175 56 A CA 1.864 53.610 52.037 -0.486 0.000 0.628 56 A CB -1.093 17.492 19.000 -0.691 0.000 0.814 56 A HN 1.123 nan 8.150 nan 0.000 0.444 57 H N -1.541 117.205 119.070 -0.540 0.000 2.489 57 H HA -0.119 4.428 4.556 -0.015 0.000 0.293 57 H C 1.712 177.091 175.328 0.084 0.000 1.066 57 H CA 1.516 57.503 56.048 -0.102 0.000 1.305 57 H CB -0.713 29.188 29.762 0.231 0.000 1.386 57 H HN 0.418 nan 8.280 nan 0.000 0.551 58 c N 1.053 119.438 118.600 -0.358 0.000 2.472 58 c HA 0.081 4.642 4.570 -0.015 0.000 0.278 58 c C 2.818 176.867 174.090 -0.069 0.000 1.447 58 c CA 0.044 56.270 56.329 -0.172 0.000 1.773 58 c CB -1.062 41.262 42.510 -0.310 0.000 1.793 58 c HN 0.525 nan 8.230 nan 0.000 0.544 59 L N -1.040 120.038 121.223 -0.240 0.000 2.478 59 L HA -0.015 4.316 4.340 -0.015 0.000 0.223 59 L C 0.242 176.867 176.870 -0.409 0.000 1.140 59 L CA 0.820 55.462 54.840 -0.330 0.000 0.842 59 L CB -0.257 41.550 42.059 -0.421 0.000 0.953 59 L HN 0.423 nan 8.230 nan 0.000 0.452 60 Y N 0.424 120.752 120.300 0.047 0.000 2.849 60 Y HA 0.468 5.013 4.550 -0.008 0.000 0.356 60 Y C 1.081 176.983 175.900 0.002 0.000 1.236 60 Y CA -1.040 57.090 58.100 0.050 0.000 1.508 60 Y CB -0.509 37.999 38.460 0.080 0.000 1.619 60 Y HN -0.001 nan 8.280 nan 0.000 0.513 61 A N 0.964 123.570 122.820 -0.357 0.000 2.653 61 A HA 0.157 4.468 4.320 -0.015 0.000 0.227 61 A C 1.605 179.155 177.584 -0.056 0.000 1.066 61 A CA 1.006 52.839 52.037 -0.341 0.000 0.771 61 A CB 0.116 18.652 19.000 -0.773 0.000 0.980 61 A HN 0.753 nan 8.150 nan 0.000 0.507 62 K N 1.298 121.685 120.400 -0.020 0.000 1.995 62 K HA 0.167 4.478 4.320 -0.015 0.000 0.207 62 K C 1.420 178.047 176.600 0.044 0.000 1.041 62 K CA 1.829 58.131 56.287 0.024 0.000 0.942 62 K CB -0.290 32.211 32.500 0.002 0.000 0.731 62 K HN 0.960 nan 8.250 nan 0.000 0.439 63 R N -0.527 119.990 120.500 0.028 0.000 2.711 63 R HA 0.735 5.066 4.340 -0.015 0.000 0.284 63 R C -1.339 175.013 176.300 0.087 0.000 0.968 63 R CA -0.425 55.650 56.100 -0.042 0.000 0.924 63 R CB 0.571 30.836 30.300 -0.059 0.000 1.162 63 R HN 0.796 nan 8.270 nan 0.000 0.465 64 F N -0.684 119.308 119.950 0.070 0.000 2.645 64 F HA 0.742 5.260 4.527 -0.016 0.000 0.310 64 F C -0.633 175.233 175.800 0.110 0.000 1.102 64 F CA -1.224 56.867 58.000 0.152 0.000 0.952 64 F CB 1.353 40.565 39.000 0.353 0.000 1.326 64 F HN 0.479 nan 8.300 nan 0.000 0.456 65 K N 0.659 121.258 120.400 0.332 0.000 2.279 65 K HA 0.855 5.166 4.320 -0.015 0.000 0.238 65 K C -1.712 175.060 176.600 0.286 0.000 1.084 65 K CA -1.352 55.061 56.287 0.209 0.000 0.885 65 K CB 2.627 35.193 32.500 0.110 0.000 1.319 65 K HN 0.481 nan 8.250 nan 0.000 0.494 66 V N 1.502 121.533 119.914 0.195 0.000 2.483 66 V HA 0.381 4.492 4.120 -0.015 0.000 0.297 66 V C -0.515 175.658 176.094 0.132 0.000 1.027 66 V CA -0.831 61.557 62.300 0.147 0.000 0.855 66 V CB 1.475 33.384 31.823 0.144 0.000 0.995 66 V HN 0.577 nan 8.190 nan 0.000 0.424 67 R N 3.352 123.896 120.500 0.073 0.000 2.407 67 R HA 0.827 5.158 4.340 -0.015 0.000 0.303 67 R C -0.964 175.379 176.300 0.072 0.000 0.981 67 R CA -0.381 55.759 56.100 0.066 0.000 0.905 67 R CB 1.914 32.210 30.300 -0.006 0.000 1.099 67 R HN 0.688 nan 8.270 nan 0.000 0.459 68 V N 0.521 120.494 119.914 0.099 0.000 2.914 68 V HA 0.794 4.905 4.120 -0.015 0.000 0.314 68 V C 0.455 176.594 176.094 0.074 0.000 1.084 68 V CA 0.159 62.511 62.300 0.086 0.000 0.963 68 V CB 1.580 33.451 31.823 0.080 0.000 1.025 68 V HN 0.963 nan 8.190 nan 0.000 0.432 69 G N 1.648 110.482 108.800 0.057 0.000 2.157 69 G HA2 -0.202 3.749 3.960 -0.015 0.000 0.248 69 G HA3 -0.202 3.749 3.960 -0.015 0.000 0.248 69 G C -0.164 174.763 174.900 0.046 0.000 0.979 69 G CA 0.415 45.537 45.100 0.036 0.000 0.650 69 G HN 1.188 nan 8.290 nan 0.000 0.529 70 D N -0.547 119.904 120.400 0.086 0.000 2.210 70 D HA 0.626 5.257 4.640 -0.015 0.000 0.249 70 D C 1.439 177.870 176.300 0.219 0.000 1.078 70 D CA -0.663 53.406 54.000 0.115 0.000 0.875 70 D CB 0.597 41.434 40.800 0.063 0.000 1.175 70 D HN 0.258 nan 8.370 nan 0.000 0.440 71 R N 1.923 122.519 120.500 0.160 0.000 2.469 71 R HA 0.157 4.488 4.340 -0.015 0.000 0.250 71 R C -0.046 176.384 176.300 0.216 0.000 0.909 71 R CA -0.272 55.922 56.100 0.156 0.000 1.050 71 R CB 0.473 30.783 30.300 0.018 0.000 1.256 71 R HN 0.221 nan 8.270 nan 0.000 0.550 72 N N 0.650 119.459 118.700 0.182 0.000 2.558 72 N HA -0.003 4.728 4.740 -0.015 0.000 0.285 72 N C 0.075 175.636 175.510 0.085 0.000 1.112 72 N CA -0.151 52.981 53.050 0.137 0.000 0.857 72 N CB 1.711 40.239 38.487 0.068 0.000 1.376 72 N HN -0.020 nan 8.380 nan 0.000 0.526 73 T N -1.215 113.378 114.554 0.065 0.000 3.148 73 T HA 0.051 4.392 4.350 -0.015 0.000 0.253 73 T C 0.733 175.420 174.700 -0.021 0.000 1.134 73 T CA 0.483 62.556 62.100 -0.045 0.000 1.051 73 T CB 0.007 68.782 68.868 -0.155 0.000 0.959 73 T HN 0.238 nan 8.240 nan 0.000 0.525 74 E N 0.608 120.813 120.200 0.009 0.000 2.460 74 E HA 0.180 4.521 4.350 -0.015 0.000 0.200 74 E C 0.511 177.114 176.600 0.005 0.000 1.011 74 E CA -0.035 56.369 56.400 0.007 0.000 0.912 74 E CB 0.364 30.074 29.700 0.017 0.000 0.953 74 E HN 1.002 nan 8.360 nan 0.000 0.494 75 Q N -1.274 118.532 119.800 0.008 0.000 2.345 75 Q HA 0.459 4.790 4.340 -0.015 0.000 0.275 75 Q C -1.260 174.742 176.000 0.003 0.000 1.063 75 Q CA -0.666 55.140 55.803 0.005 0.000 0.819 75 Q CB 1.889 30.632 28.738 0.008 0.000 1.356 75 Q HN -0.121 nan 8.270 nan 0.000 0.418 76 E N 1.272 121.471 120.200 -0.001 0.000 1.893 76 E HA 0.232 4.573 4.350 -0.015 0.000 0.269 76 E C 0.145 176.744 176.600 -0.001 0.000 1.129 76 E CA 0.579 56.978 56.400 -0.003 0.000 0.904 76 E CB 0.500 30.196 29.700 -0.007 0.000 1.077 76 E HN 0.720 nan 8.360 nan 0.000 0.407 77 E N 1.169 121.371 120.200 0.003 0.000 2.379 77 E HA 0.273 4.614 4.350 -0.015 0.000 0.209 77 E C 1.539 178.139 176.600 -0.001 0.000 1.284 77 E CA 0.213 56.614 56.400 0.002 0.000 1.333 77 E CB -1.096 28.606 29.700 0.003 0.000 1.307 77 E HN 0.847 nan 8.360 nan 0.000 0.441 78 G N -0.760 108.038 108.800 -0.002 0.000 2.280 78 G HA2 -0.248 3.703 3.960 -0.015 0.000 0.282 78 G HA3 -0.248 3.703 3.960 -0.015 0.000 0.282 78 G C 1.244 176.142 174.900 -0.002 0.000 1.000 78 G CA 0.839 45.937 45.100 -0.004 0.000 0.751 78 G HN 1.412 nan 8.290 nan 0.000 0.515 79 G N -0.985 107.816 108.800 0.002 0.000 2.944 79 G HA2 0.447 4.398 3.960 -0.015 0.000 0.220 79 G HA3 0.447 4.398 3.960 -0.015 0.000 0.220 79 G C 0.397 175.305 174.900 0.014 0.000 1.100 79 G CA 0.373 45.477 45.100 0.006 0.000 0.780 79 G HN 0.540 nan 8.290 nan 0.000 0.539 80 E N 0.484 120.691 120.200 0.012 0.000 2.383 80 E HA 0.574 4.915 4.350 -0.015 0.000 0.264 80 E C 0.088 176.696 176.600 0.013 0.000 1.050 80 E CA 0.302 56.713 56.400 0.018 0.000 0.896 80 E CB 1.441 31.145 29.700 0.005 0.000 0.982 80 E HN 0.261 nan 8.360 nan 0.000 0.424 81 A N 1.852 124.694 122.820 0.037 0.000 2.486 81 A HA 0.586 4.897 4.320 -0.015 0.000 0.300 81 A C -1.156 176.447 177.584 0.031 0.000 1.048 81 A CA -0.769 51.268 52.037 0.000 0.000 0.696 81 A CB 1.299 20.312 19.000 0.022 0.000 1.278 81 A HN 0.343 nan 8.150 nan 0.000 0.405 82 V N 3.040 122.906 119.914 -0.080 0.000 2.532 82 V HA 0.523 4.634 4.120 -0.015 0.000 0.295 82 V C -0.331 175.645 176.094 -0.198 0.000 1.041 82 V CA -0.445 61.837 62.300 -0.031 0.000 0.926 82 V CB 1.493 33.297 31.823 -0.031 0.000 0.992 82 V HN 0.904 nan 8.190 nan 0.000 0.457 83 H N 2.106 121.176 119.070 -0.000 0.000 2.679 83 H HA 0.429 4.976 4.556 -0.015 0.000 0.360 83 H C -0.813 174.516 175.328 0.001 0.000 1.105 83 H CA -0.672 55.371 56.048 -0.008 0.000 1.196 83 H CB 2.413 32.167 29.762 -0.014 0.000 1.636 83 H HN 0.663 nan 8.280 nan 0.000 0.531 84 E N 1.687 121.935 120.200 0.080 0.000 2.343 84 E HA 0.196 4.537 4.350 -0.015 0.000 0.269 84 E C -0.261 176.357 176.600 0.029 0.000 1.047 84 E CA -0.636 55.781 56.400 0.027 0.000 0.874 84 E CB 1.960 31.654 29.700 -0.009 0.000 1.033 84 E HN 0.159 nan 8.360 nan 0.000 0.409 85 V N 2.824 122.713 119.914 -0.040 0.000 2.530 85 V HA -0.020 4.090 4.120 -0.015 0.000 0.282 85 V C 1.201 177.258 176.094 -0.061 0.000 1.048 85 V CA 0.391 62.660 62.300 -0.052 0.000 0.997 85 V CB 1.192 32.921 31.823 -0.157 0.000 0.987 85 V HN 0.827 nan 8.190 nan 0.000 0.477 86 E N 4.187 124.371 120.200 -0.028 0.000 2.094 86 E HA 0.108 4.449 4.350 -0.015 0.000 0.193 86 E C -0.048 176.533 176.600 -0.032 0.000 0.950 86 E CA 0.403 56.783 56.400 -0.032 0.000 0.842 86 E CB 0.808 30.493 29.700 -0.024 0.000 0.816 86 E HN 0.513 nan 8.360 nan 0.000 0.465 87 V N 1.897 121.802 119.914 -0.014 0.000 2.628 87 V HA 0.386 4.497 4.120 -0.015 0.000 0.306 87 V C -0.561 175.560 176.094 0.044 0.000 1.045 87 V CA -0.951 61.354 62.300 0.008 0.000 0.905 87 V CB 1.851 33.684 31.823 0.018 0.000 0.997 87 V HN 0.039 nan 8.190 nan 0.000 0.436 88 V N 5.342 125.289 119.914 0.055 0.000 2.409 88 V HA 0.496 4.607 4.120 -0.015 0.000 0.291 88 V C -0.590 175.566 176.094 0.103 0.000 1.020 88 V CA -0.344 62.017 62.300 0.102 0.000 0.848 88 V CB 1.477 33.365 31.823 0.109 0.000 0.990 88 V HN 0.697 nan 8.190 nan 0.000 0.430 89 I N 5.209 125.857 120.570 0.131 0.000 2.337 89 I HA 0.390 4.551 4.170 -0.015 0.000 0.285 89 I C 0.210 176.496 176.117 0.281 0.000 1.041 89 I CA 0.049 61.436 61.300 0.145 0.000 1.199 89 I CB 1.006 39.024 38.000 0.030 0.000 1.370 89 I HN 0.478 nan 8.210 nan 0.000 0.470 90 K N 4.673 125.226 120.400 0.254 0.000 2.118 90 K HA 0.271 4.581 4.320 -0.015 0.000 0.267 90 K C -0.114 176.700 176.600 0.356 0.000 0.991 90 K CA -0.706 55.733 56.287 0.254 0.000 0.916 90 K CB 0.766 33.353 32.500 0.146 0.000 1.041 90 K HN 0.532 nan 8.250 nan 0.000 0.455 91 H N 1.892 121.058 119.070 0.161 0.000 2.886 91 H HA -0.071 4.475 4.556 -0.016 0.000 0.329 91 H C 0.989 176.372 175.328 0.092 0.000 1.044 91 H CA 1.062 57.109 56.048 -0.002 0.000 1.456 91 H CB 0.811 30.304 29.762 -0.448 0.000 1.464 91 H HN 0.797 nan 8.280 nan 0.000 0.573 92 N N 4.059 122.670 118.700 -0.149 0.000 2.443 92 N HA -0.088 4.642 4.740 -0.015 0.000 0.184 92 N C 1.054 176.567 175.510 0.004 0.000 1.037 92 N CA 0.924 53.953 53.050 -0.033 0.000 0.896 92 N CB -0.142 38.293 38.487 -0.088 0.000 0.959 92 N HN 0.677 nan 8.380 nan 0.000 0.442 93 R N -1.309 119.218 120.500 0.045 0.000 2.427 93 R HA 0.285 4.616 4.340 -0.015 0.000 0.262 93 R C -0.231 176.087 176.300 0.030 0.000 0.943 93 R CA -0.645 55.350 56.100 -0.175 0.000 1.081 93 R CB -0.325 29.458 30.300 -0.862 0.000 1.166 93 R HN 0.435 nan 8.270 nan 0.000 0.534 94 F N 2.833 122.850 119.950 0.112 0.000 2.608 94 F HA -0.030 4.490 4.527 -0.011 0.000 0.380 94 F C 0.464 176.321 175.800 0.095 0.000 1.083 94 F CA -0.023 58.075 58.000 0.163 0.000 1.266 94 F CB 0.645 39.749 39.000 0.173 0.000 1.076 94 F HN -0.102 nan 8.300 nan 0.000 0.574 95 T N 2.915 117.003 114.554 -0.778 0.000 2.809 95 T HA 0.515 4.856 4.350 -0.015 0.000 0.284 95 T C 0.472 174.380 174.700 -1.321 0.000 0.992 95 T CA -0.317 61.285 62.100 -0.830 0.000 0.957 95 T CB 1.424 70.099 68.868 -0.322 0.000 0.942 95 T HN 0.877 nan 8.240 nan 0.000 0.439 96 K N 1.892 121.539 120.400 -1.256 0.000 2.211 96 K HA -0.011 4.300 4.320 -0.015 0.000 0.203 96 K C 2.062 178.224 176.600 -0.730 0.000 1.050 96 K CA 1.758 57.478 56.287 -0.945 0.000 0.945 96 K CB -0.996 31.181 32.500 -0.539 0.000 0.732 96 K HN 0.742 nan 8.250 nan 0.000 0.451 97 E N 0.049 119.928 120.200 -0.535 0.000 2.107 97 E HA -0.099 4.242 4.350 -0.015 0.000 0.191 97 E C 2.285 178.659 176.600 -0.378 0.000 0.982 97 E CA 1.547 57.721 56.400 -0.376 0.000 0.809 97 E CB -0.274 29.283 29.700 -0.239 0.000 0.756 97 E HN 0.993 nan 8.360 nan 0.000 0.459 98 T N -4.151 110.188 114.554 -0.359 0.000 3.010 98 T HA 0.113 4.453 4.350 -0.015 0.000 0.257 98 T C 0.405 174.998 174.700 -0.178 0.000 1.020 98 T CA -0.058 61.893 62.100 -0.247 0.000 0.938 98 T CB -0.333 68.473 68.868 -0.103 0.000 1.049 98 T HN 0.272 nan 8.240 nan 0.000 0.522 99 Y N 0.999 121.114 120.300 -0.309 0.000 3.825 99 Y HA -0.165 4.378 4.550 -0.011 0.000 0.221 99 Y C 0.317 176.301 175.900 0.141 0.000 1.195 99 Y CA 0.278 58.358 58.100 -0.035 0.000 1.699 99 Y CB -2.370 35.972 38.460 -0.197 0.000 1.531 99 Y HN 0.399 nan 8.280 nan 0.000 0.640 100 D N -0.498 120.002 120.400 0.168 0.000 2.304 100 D HA 0.366 4.997 4.640 -0.015 0.000 0.247 100 D C 0.335 176.854 176.300 0.364 0.000 1.089 100 D CA -0.069 54.048 54.000 0.196 0.000 0.910 100 D CB 0.210 41.103 40.800 0.155 0.000 1.199 100 D HN 0.072 nan 8.370 nan 0.000 0.426 101 F N 0.389 120.440 119.950 0.168 0.000 3.091 101 F HA -0.233 4.285 4.527 -0.016 0.000 0.288 101 F C 0.384 176.193 175.800 0.016 0.000 0.907 101 F CA 0.291 58.269 58.000 -0.038 0.000 1.028 101 F CB -1.389 37.536 39.000 -0.125 0.000 1.022 101 F HN 0.345 nan 8.300 nan 0.000 0.665 102 D N 2.210 122.750 120.400 0.233 0.000 2.508 102 D HA 0.475 5.106 4.640 -0.015 0.000 0.224 102 D C 0.013 176.275 176.300 -0.063 0.000 1.171 102 D CA 0.444 54.569 54.000 0.208 0.000 1.006 102 D CB 0.056 41.105 40.800 0.414 0.000 1.073 102 D HN 0.449 nan 8.370 nan 0.000 0.513 103 I N 0.849 121.300 120.570 -0.200 0.000 2.787 103 I HA 0.621 4.782 4.170 -0.015 0.000 0.294 103 I C -2.044 174.016 176.117 -0.096 0.000 1.365 103 I CA -0.517 60.643 61.300 -0.233 0.000 1.029 103 I CB 1.640 39.293 38.000 -0.578 0.000 1.313 103 I HN 0.263 nan 8.210 nan 0.000 0.431 104 A N 5.915 128.791 122.820 0.093 0.000 2.594 104 A HA 0.813 5.123 4.320 -0.015 0.000 0.295 104 A C -1.993 175.773 177.584 0.305 0.000 1.071 104 A CA -0.508 51.690 52.037 0.267 0.000 0.685 104 A CB 1.985 21.048 19.000 0.104 0.000 1.285 104 A HN 0.428 nan 8.150 nan 0.000 0.405 105 V N 1.678 121.784 119.914 0.320 0.000 2.628 105 V HA 0.550 4.661 4.120 -0.015 0.000 0.306 105 V C -0.531 175.696 176.094 0.221 0.000 1.045 105 V CA -0.435 62.007 62.300 0.236 0.000 0.905 105 V CB 1.558 33.464 31.823 0.138 0.000 0.997 105 V HN 0.719 nan 8.190 nan 0.000 0.436 106 L N 4.480 125.841 121.223 0.230 0.000 2.313 106 L HA 0.645 4.976 4.340 -0.015 0.000 0.283 106 L C 0.000 176.956 176.870 0.143 0.000 1.013 106 L CA -0.542 54.411 54.840 0.189 0.000 0.816 106 L CB 1.607 43.782 42.059 0.193 0.000 1.236 106 L HN 0.569 nan 8.230 nan 0.000 0.419 107 R N 3.448 123.976 120.500 0.046 0.000 2.265 107 R HA 0.591 4.922 4.340 -0.015 0.000 0.319 107 R C -0.929 175.329 176.300 -0.069 0.000 1.006 107 R CA -0.579 55.409 56.100 -0.187 0.000 0.880 107 R CB 0.937 31.110 30.300 -0.212 0.000 1.077 107 R HN 0.605 nan 8.270 nan 0.000 0.454 108 L N 3.241 124.447 121.223 -0.027 0.000 2.399 108 L HA 0.168 4.499 4.340 -0.015 0.000 0.266 108 L C 1.728 178.696 176.870 0.164 0.000 1.114 108 L CA -0.443 54.439 54.840 0.070 0.000 0.804 108 L CB 1.245 43.311 42.059 0.011 0.000 1.146 108 L HN 0.605 nan 8.230 nan 0.000 0.451 109 K N 0.382 120.854 120.400 0.120 0.000 2.002 109 K HA -0.073 4.238 4.320 -0.015 0.000 0.209 109 K C 0.814 177.540 176.600 0.210 0.000 1.048 109 K CA 1.620 57.979 56.287 0.119 0.000 0.930 109 K CB -0.323 32.214 32.500 0.063 0.000 0.714 109 K HN 0.920 nan 8.250 nan 0.000 0.438 110 T N -0.740 113.922 114.554 0.180 0.000 2.885 110 T HA 0.511 4.852 4.350 -0.015 0.000 0.285 110 T C -2.894 171.763 174.700 -0.072 0.000 1.019 110 T CA -2.305 59.866 62.100 0.120 0.000 1.010 110 T CB 1.892 70.799 68.868 0.065 0.000 1.022 110 T HN 0.023 nan 8.240 nan 0.000 0.466 111 P HA 0.320 nan 4.420 nan 0.000 0.275 111 P C -0.123 176.904 177.300 -0.455 0.000 1.227 111 P CA -0.559 61.988 63.100 -0.923 0.000 0.781 111 P CB 0.571 31.652 31.700 -1.031 0.000 0.906 112 I N 1.723 121.960 120.570 -0.556 0.000 2.692 112 I HA 0.013 4.174 4.170 -0.015 0.000 0.284 112 I C 1.011 176.836 176.117 -0.486 0.000 1.159 112 I CA 0.771 61.816 61.300 -0.425 0.000 1.423 112 I CB 0.004 37.804 38.000 -0.333 0.000 1.380 112 I HN 0.223 nan 8.210 nan 0.000 0.580 113 T N 6.901 121.306 114.554 -0.248 0.000 2.738 113 T HA 0.361 4.702 4.350 -0.015 0.000 0.298 113 T C -0.166 174.464 174.700 -0.117 0.000 0.962 113 T CA -0.362 61.584 62.100 -0.257 0.000 0.972 113 T CB -0.105 68.705 68.868 -0.097 0.000 0.928 113 T HN 0.073 nan 8.240 nan 0.000 0.474 114 F N 4.487 124.421 119.950 -0.027 0.000 2.459 114 F HA 0.593 5.110 4.527 -0.016 0.000 0.346 114 F C 1.327 177.118 175.800 -0.016 0.000 1.128 114 F CA -0.933 57.055 58.000 -0.020 0.000 1.268 114 F CB 0.376 39.369 39.000 -0.011 0.000 1.161 114 F HN 0.595 nan 8.300 nan 0.000 0.583 115 R N 0.993 121.608 120.500 0.191 0.000 3.067 115 R HA 0.408 4.739 4.340 -0.015 0.000 0.276 115 R C -1.457 174.867 176.300 0.039 0.000 0.940 115 R CA -1.151 55.000 56.100 0.085 0.000 0.816 115 R CB 0.574 30.908 30.300 0.057 0.000 1.501 115 R HN 0.427 nan 8.270 nan 0.000 0.478 116 M N 2.475 122.081 119.600 0.010 0.000 2.248 116 M HA 0.184 4.655 4.480 -0.015 0.000 0.345 116 M C -0.107 176.169 176.300 -0.040 0.000 1.243 116 M CA 1.010 56.297 55.300 -0.022 0.000 1.090 116 M CB -0.267 32.320 32.600 -0.021 0.000 1.683 116 M HN 0.706 nan 8.290 nan 0.000 0.450 117 N N 1.528 120.174 118.700 -0.090 0.000 2.863 117 N HA -0.146 4.585 4.740 -0.015 0.000 0.245 117 N C -1.314 174.134 175.510 -0.103 0.000 1.001 117 N CA 1.111 54.086 53.050 -0.125 0.000 0.901 117 N CB -1.441 36.995 38.487 -0.085 0.000 1.124 117 N HN 0.476 nan 8.380 nan 0.000 0.582 118 V N -0.190 119.694 119.914 -0.051 0.000 2.488 118 V HA 0.878 4.989 4.120 -0.015 0.000 0.293 118 V C -0.073 176.026 176.094 0.008 0.000 1.027 118 V CA -0.250 62.059 62.300 0.014 0.000 0.862 118 V CB 1.726 33.618 31.823 0.116 0.000 1.008 118 V HN 0.400 nan 8.190 nan 0.000 0.428 119 A N 6.582 129.334 122.820 -0.113 0.000 2.590 119 A HA 0.945 5.256 4.320 -0.015 0.000 0.294 119 A C -3.371 174.071 177.584 -0.236 0.000 1.046 119 A CA -1.066 50.750 52.037 -0.368 0.000 0.684 119 A CB 2.204 21.066 19.000 -0.231 0.000 1.279 119 A HN 0.496 nan 8.150 nan 0.000 0.415 120 P HA 0.590 nan 4.420 nan 0.000 0.282 120 P C -0.256 177.084 177.300 0.066 0.000 1.259 120 P CA -0.176 62.867 63.100 -0.094 0.000 0.826 120 P CB 1.482 33.089 31.700 -0.154 0.000 1.064 121 A N 1.024 123.894 122.820 0.083 0.000 2.302 121 A HA 0.449 4.760 4.320 -0.015 0.000 0.285 121 A C 0.141 177.648 177.584 -0.129 0.000 1.105 121 A CA -0.385 51.563 52.037 -0.149 0.000 0.816 121 A CB -0.141 18.640 19.000 -0.365 0.000 1.067 121 A HN 0.627 nan 8.150 nan 0.000 0.489 122 C N 1.381 120.539 119.300 -0.236 0.000 2.605 122 C HA 0.481 4.932 4.460 -0.015 0.000 0.404 122 C C 1.011 176.051 174.990 0.083 0.000 1.284 122 C CA -0.403 58.540 59.018 -0.125 0.000 2.199 122 C CB -0.784 26.744 27.740 -0.353 0.000 2.647 122 C HN 0.759 nan 8.230 nan 0.000 0.604 123 L N 0.869 122.189 121.223 0.162 0.000 2.657 123 L HA 0.445 4.776 4.340 -0.015 0.000 0.240 123 L C 0.440 177.493 176.870 0.305 0.000 1.151 123 L CA -0.381 54.588 54.840 0.216 0.000 0.831 123 L CB 0.309 42.459 42.059 0.150 0.000 1.539 123 L HN 0.647 nan 8.230 nan 0.000 0.511 124 E N -0.562 119.675 120.200 0.061 0.000 2.191 124 E HA 0.207 4.548 4.350 -0.015 0.000 0.274 124 E C 0.267 176.915 176.600 0.081 0.000 0.948 124 E CA -0.470 55.959 56.400 0.048 0.000 0.802 124 E CB 1.927 31.621 29.700 -0.010 0.000 1.137 124 E HN 0.315 nan 8.360 nan 0.000 0.397 125 R N 2.520 123.051 120.500 0.051 0.000 2.088 125 R HA -0.205 4.126 4.340 -0.015 0.000 0.232 125 R C 0.795 177.095 176.300 -0.002 0.000 1.136 125 R CA 2.282 58.397 56.100 0.024 0.000 0.926 125 R CB -0.059 30.250 30.300 0.015 0.000 0.837 125 R HN 0.588 nan 8.270 nan 0.000 0.429 126 D N -0.616 119.788 120.400 0.007 0.000 2.117 126 D HA -0.191 4.439 4.640 -0.015 0.000 0.197 126 D C 1.461 177.748 176.300 -0.021 0.000 0.987 126 D CA 1.097 55.085 54.000 -0.020 0.000 0.829 126 D CB -0.593 40.202 40.800 -0.009 0.000 0.961 126 D HN 0.398 nan 8.370 nan 0.000 0.460 127 W N 2.058 123.255 121.300 -0.172 0.000 2.338 127 W HA -0.202 4.449 4.660 -0.015 0.000 0.304 127 W C 2.341 178.684 176.519 -0.293 0.000 1.212 127 W CA 2.469 59.671 57.345 -0.238 0.000 1.264 127 W CB -0.273 29.025 29.460 -0.269 0.000 1.142 127 W HN -0.025 nan 8.180 nan 0.000 0.512 128 A N 0.098 122.838 122.820 -0.133 0.000 1.877 128 A HA -0.220 4.091 4.320 -0.015 0.000 0.216 128 A C 1.841 179.171 177.584 -0.424 0.000 1.186 128 A CA 1.907 53.732 52.037 -0.354 0.000 0.620 128 A CB -0.924 18.004 19.000 -0.120 0.000 0.822 128 A HN 0.457 nan 8.150 nan 0.000 0.443 129 E N 0.407 120.430 120.200 -0.294 0.000 2.058 129 E HA -0.129 4.212 4.350 -0.015 0.000 0.194 129 E C 1.474 177.863 176.600 -0.350 0.000 0.997 129 E CA 1.390 57.610 56.400 -0.299 0.000 0.801 129 E CB -0.185 29.393 29.700 -0.203 0.000 0.746 129 E HN 0.692 nan 8.360 nan 0.000 0.450 130 S N 0.353 115.844 115.700 -0.349 0.000 2.815 130 S HA 0.130 4.591 4.470 -0.015 0.000 0.254 130 S C 0.848 175.168 174.600 -0.467 0.000 1.197 130 S CA -0.142 57.851 58.200 -0.344 0.000 1.216 130 S CB -0.498 62.554 63.200 -0.246 0.000 0.871 130 S HN 0.252 nan 8.310 nan 0.000 0.473 131 M N -0.140 119.080 119.600 -0.633 0.000 2.785 131 M HA -0.242 4.229 4.480 -0.015 0.000 0.151 131 M C 1.129 176.833 176.300 -0.993 0.000 0.687 131 M CA 1.698 56.389 55.300 -1.016 0.000 0.550 131 M CB -2.581 29.537 32.600 -0.804 0.000 2.023 131 M HN 0.789 nan 8.290 nan 0.000 0.337 132 T N -3.480 110.700 114.554 -0.623 0.000 3.092 132 T HA 0.229 4.570 4.350 -0.015 0.000 0.258 132 T C 0.677 175.201 174.700 -0.294 0.000 1.031 132 T CA -0.371 61.472 62.100 -0.429 0.000 0.925 132 T CB 0.419 69.099 68.868 -0.314 0.000 1.036 132 T HN 0.293 nan 8.240 nan 0.000 0.544 133 Q N 0.993 120.629 119.800 -0.273 0.000 2.500 133 Q HA 0.394 4.725 4.340 -0.015 0.000 0.215 133 Q C 1.728 177.748 176.000 0.035 0.000 1.062 133 Q CA 0.263 56.023 55.803 -0.072 0.000 0.996 133 Q CB 0.600 29.350 28.738 0.019 0.000 1.239 133 Q HN 0.475 nan 8.270 nan 0.000 0.578 134 K N 0.287 120.736 120.400 0.080 0.000 2.062 134 K HA -0.025 4.285 4.320 -0.015 0.000 0.205 134 K C 1.232 177.949 176.600 0.194 0.000 1.051 134 K CA 1.919 58.269 56.287 0.106 0.000 0.941 134 K CB -0.430 32.102 32.500 0.053 0.000 0.719 134 K HN 0.820 nan 8.250 nan 0.000 0.440 135 T N -4.612 110.048 114.554 0.176 0.000 2.864 135 T HA 0.646 4.987 4.350 -0.015 0.000 0.299 135 T C 0.242 174.939 174.700 -0.004 0.000 1.166 135 T CA -0.205 61.929 62.100 0.057 0.000 1.007 135 T CB 1.839 70.713 68.868 0.011 0.000 1.219 135 T HN 0.570 nan 8.240 nan 0.000 0.506 136 G N -0.095 108.562 108.800 -0.238 0.000 3.105 136 G HA2 0.763 4.714 3.960 -0.015 0.000 0.277 136 G HA3 0.763 4.714 3.960 -0.015 0.000 0.277 136 G C -1.532 173.144 174.900 -0.374 0.000 1.375 136 G CA -1.150 43.721 45.100 -0.381 0.000 0.962 136 G HN 0.898 nan 8.290 nan 0.000 0.541 137 I N -0.005 120.319 120.570 -0.410 0.000 2.498 137 I HA 0.492 4.653 4.170 -0.015 0.000 0.290 137 I C -0.717 175.281 176.117 -0.197 0.000 1.032 137 I CA -1.017 60.176 61.300 -0.177 0.000 1.073 137 I CB 2.205 40.219 38.000 0.024 0.000 1.251 137 I HN 0.297 nan 8.210 nan 0.000 0.426 138 V N 5.706 125.576 119.914 -0.073 0.000 2.715 138 V HA 0.813 4.924 4.120 -0.015 0.000 0.310 138 V C -0.440 175.685 176.094 0.052 0.000 1.054 138 V CA -0.020 62.302 62.300 0.035 0.000 0.928 138 V CB 2.226 34.134 31.823 0.142 0.000 1.007 138 V HN 0.894 nan 8.190 nan 0.000 0.437 139 S N 3.733 119.473 115.700 0.068 0.000 2.588 139 S HA 1.038 5.499 4.470 -0.015 0.000 0.275 139 S C -0.369 174.213 174.600 -0.030 0.000 1.130 139 S CA -0.158 58.040 58.200 -0.004 0.000 0.855 139 S CB 1.850 65.036 63.200 -0.023 0.000 1.116 139 S HN 1.929 nan 8.310 nan 0.000 0.472 140 G N -0.318 108.400 108.800 -0.138 0.000 2.322 140 G HA2 0.475 4.426 3.960 -0.015 0.000 0.295 140 G HA3 0.475 4.426 3.960 -0.015 0.000 0.295 140 G C -1.341 173.415 174.900 -0.239 0.000 1.369 140 G CA -0.827 44.190 45.100 -0.138 0.000 0.821 140 G HN 0.559 nan 8.290 nan 0.000 0.536 141 F N 1.294 121.237 119.950 -0.012 0.000 2.647 141 F HA 0.419 4.937 4.527 -0.016 0.000 0.300 141 F C 1.695 177.489 175.800 -0.010 0.000 1.106 141 F CA 0.200 58.192 58.000 -0.014 0.000 1.313 141 F CB 0.934 39.922 39.000 -0.019 0.000 1.007 141 F HN 0.660 nan 8.300 nan 0.000 0.536 142 G N 0.297 109.180 108.800 0.140 0.000 2.489 142 G HA2 0.326 4.277 3.960 -0.015 0.000 0.271 142 G HA3 0.326 4.277 3.960 -0.015 0.000 0.271 142 G C -0.108 174.822 174.900 0.051 0.000 1.427 142 G CA -0.750 44.405 45.100 0.091 0.000 1.057 142 G HN 0.101 nan 8.290 nan 0.000 0.532 143 R N -1.160 119.352 120.500 0.020 0.000 2.679 143 R HA 0.242 4.573 4.340 -0.015 0.000 0.268 143 R C 1.556 177.832 176.300 -0.040 0.000 1.044 143 R CA 0.755 56.836 56.100 -0.033 0.000 1.105 143 R CB 0.508 30.773 30.300 -0.058 0.000 0.989 143 R HN 0.605 nan 8.270 nan 0.000 0.447 144 T N -1.199 113.301 114.554 -0.091 0.000 3.081 144 T HA 0.073 4.414 4.350 -0.015 0.000 0.250 144 T C 0.406 175.138 174.700 0.053 0.000 1.100 144 T CA 0.107 62.196 62.100 -0.018 0.000 1.038 144 T CB -0.404 68.474 68.868 0.017 0.000 0.962 144 T HN 0.773 nan 8.240 nan 0.000 0.516 148 K N 0.616 121.166 120.400 0.251 0.000 2.432 148 K HA 0.248 4.558 4.320 -0.015 0.000 0.196 148 K C 0.748 177.360 176.600 0.020 0.000 1.038 148 K CA 0.679 57.072 56.287 0.177 0.000 0.986 148 K CB 0.411 33.052 32.500 0.236 0.000 0.782 148 K HN 0.353 nan 8.250 nan 0.000 0.485 149 G N 0.229 108.793 108.800 -0.394 0.000 2.516 149 G HA2 0.459 4.410 3.960 -0.015 0.000 0.276 149 G HA3 0.459 4.410 3.960 -0.015 0.000 0.276 149 G C 0.173 174.906 174.900 -0.279 0.000 1.390 149 G CA -0.040 44.628 45.100 -0.721 0.000 1.050 149 G HN 0.574 nan 8.290 nan 0.000 0.519 150 R N -1.013 119.358 120.500 -0.215 0.000 2.674 150 R HA 0.571 4.902 4.340 -0.015 0.000 0.266 150 R C 0.410 176.671 176.300 -0.065 0.000 1.016 150 R CA -0.618 55.430 56.100 -0.086 0.000 1.062 150 R CB -0.121 30.158 30.300 -0.035 0.000 1.142 150 R HN 0.738 nan 8.270 nan 0.000 0.517 151 Q N 0.741 120.534 119.800 -0.011 0.000 2.352 151 Q HA 0.208 4.539 4.340 -0.015 0.000 0.260 151 Q C -0.026 176.002 176.000 0.047 0.000 0.976 151 Q CA -0.001 55.818 55.803 0.027 0.000 0.881 151 Q CB 1.233 30.002 28.738 0.051 0.000 1.235 151 Q HN 0.721 nan 8.270 nan 0.000 0.419 152 S N 0.305 116.052 115.700 0.078 0.000 2.576 152 S HA 0.050 4.511 4.470 -0.015 0.000 0.276 152 S C 1.108 175.805 174.600 0.161 0.000 1.339 152 S CA -0.010 58.247 58.200 0.094 0.000 1.039 152 S CB 0.635 63.878 63.200 0.073 0.000 0.902 152 S HN 0.744 nan 8.310 nan 0.000 0.516 153 T N 2.020 116.653 114.554 0.132 0.000 3.044 153 T HA 0.297 4.638 4.350 -0.015 0.000 0.250 153 T C 0.447 175.280 174.700 0.222 0.000 1.081 153 T CA -0.188 62.002 62.100 0.151 0.000 1.040 153 T CB 0.069 68.983 68.868 0.077 0.000 0.962 153 T HN 0.387 nan 8.240 nan 0.000 0.506 154 R N 1.280 121.879 120.500 0.165 0.000 2.474 154 R HA 0.533 4.864 4.340 -0.015 0.000 0.295 154 R C -0.660 175.600 176.300 -0.066 0.000 0.980 154 R CA -1.491 54.667 56.100 0.096 0.000 0.934 154 R CB 1.150 31.463 30.300 0.021 0.000 1.101 154 R HN 0.246 nan 8.270 nan 0.000 0.469 155 L N 2.599 123.642 121.223 -0.301 0.000 2.462 155 L HA 0.147 4.478 4.340 -0.015 0.000 0.272 155 L C -0.232 176.417 176.870 -0.368 0.000 1.166 155 L CA 0.927 55.321 54.840 -0.743 0.000 0.880 155 L CB 0.104 41.717 42.059 -0.744 0.000 1.142 155 L HN 0.432 nan 8.230 nan 0.000 0.473 156 K N 6.169 126.374 120.400 -0.326 0.000 2.295 156 K HA 0.740 5.051 4.320 -0.015 0.000 0.239 156 K C -0.719 175.795 176.600 -0.143 0.000 0.991 156 K CA -0.813 55.372 56.287 -0.171 0.000 0.845 156 K CB 2.064 34.503 32.500 -0.101 0.000 1.197 156 K HN 0.763 nan 8.250 nan 0.000 0.441 157 M N 0.366 119.915 119.600 -0.085 0.000 2.619 157 M HA 0.687 5.158 4.480 -0.015 0.000 0.297 157 M C -1.811 174.476 176.300 -0.021 0.000 1.229 157 M CA -1.209 54.061 55.300 -0.050 0.000 0.860 157 M CB 2.005 34.577 32.600 -0.047 0.000 1.741 157 M HN 0.472 nan 8.290 nan 0.000 0.462 158 L N 1.149 122.369 121.223 -0.005 0.000 2.543 158 L HA 0.494 4.825 4.340 -0.015 0.000 0.265 158 L C -1.309 175.559 176.870 -0.004 0.000 0.945 158 L CA 0.041 54.883 54.840 0.004 0.000 0.869 158 L CB 2.438 44.509 42.059 0.019 0.000 1.294 158 L HN 0.972 nan 8.230 nan 0.000 0.405 159 E N 3.300 123.499 120.200 -0.002 0.000 2.257 159 E HA 0.509 4.850 4.350 -0.015 0.000 0.278 159 E C -1.003 175.587 176.600 -0.017 0.000 1.049 159 E CA -0.377 56.013 56.400 -0.016 0.000 0.876 159 E CB 0.855 30.556 29.700 0.002 0.000 1.035 159 E HN 0.531 nan 8.360 nan 0.000 0.419 160 V N 2.823 122.704 119.914 -0.055 0.000 2.487 160 V HA 0.581 4.692 4.120 -0.015 0.000 0.298 160 V C -2.559 173.497 176.094 -0.063 0.000 1.028 160 V CA -2.735 59.545 62.300 -0.032 0.000 0.860 160 V CB 1.248 33.065 31.823 -0.012 0.000 0.991 160 V HN 0.559 nan 8.190 nan 0.000 0.427 161 P HA 0.287 nan 4.420 nan 0.000 0.275 161 P C -0.865 176.429 177.300 -0.010 0.000 1.228 161 P CA -0.004 63.103 63.100 0.012 0.000 0.786 161 P CB 0.253 31.985 31.700 0.053 0.000 0.927 162 Y N 0.491 120.803 120.300 0.021 0.000 2.597 162 Y HA 0.152 4.693 4.550 -0.016 0.000 0.336 162 Y C 0.930 176.801 175.900 -0.049 0.000 1.216 162 Y CA 0.584 58.682 58.100 -0.002 0.000 1.463 162 Y CB 0.304 38.724 38.460 -0.067 0.000 1.303 162 Y HN 0.052 nan 8.280 nan 0.000 0.576 163 V N 3.275 123.228 119.914 0.065 0.000 2.495 163 V HA 0.098 4.209 4.120 -0.015 0.000 0.298 163 V C -0.406 175.637 176.094 -0.084 0.000 1.031 163 V CA -1.435 60.791 62.300 -0.123 0.000 0.871 163 V CB 1.668 33.208 31.823 -0.471 0.000 0.988 163 V HN 0.755 nan 8.190 nan 0.000 0.432 164 D N 3.417 123.763 120.400 -0.089 0.000 2.730 164 D HA -0.084 4.547 4.640 -0.015 0.000 0.225 164 D C 1.457 177.715 176.300 -0.070 0.000 1.107 164 D CA 0.644 54.602 54.000 -0.070 0.000 0.837 164 D CB 0.708 41.472 40.800 -0.060 0.000 1.171 164 D HN 0.464 nan 8.370 nan 0.000 0.498 165 R N 2.204 122.680 120.500 -0.041 0.000 2.091 165 R HA -0.223 4.108 4.340 -0.015 0.000 0.238 165 R C 2.089 178.378 176.300 -0.018 0.000 1.136 165 R CA 1.509 57.596 56.100 -0.021 0.000 0.959 165 R CB -0.655 29.638 30.300 -0.012 0.000 0.856 165 R HN 0.543 nan 8.270 nan 0.000 0.437 166 N N 0.267 118.956 118.700 -0.018 0.000 2.039 166 N HA -0.138 4.593 4.740 -0.015 0.000 0.193 166 N C 1.894 177.407 175.510 0.005 0.000 1.044 166 N CA 1.618 54.666 53.050 -0.004 0.000 0.847 166 N CB -0.282 38.202 38.487 -0.006 0.000 1.030 166 N HN 0.246 nan 8.380 nan 0.000 0.422 167 S N -0.637 115.058 115.700 -0.008 0.000 2.387 167 S HA -0.191 4.270 4.470 -0.015 0.000 0.230 167 S C 2.255 176.880 174.600 0.042 0.000 1.035 167 S CA 1.403 59.612 58.200 0.017 0.000 1.014 167 S CB -0.992 62.199 63.200 -0.015 0.000 0.836 167 S HN 0.778 nan 8.310 nan 0.000 0.466 168 c N 1.745 120.324 118.600 -0.036 0.000 2.466 168 c HA 0.049 4.610 4.570 -0.015 0.000 0.278 168 c C 2.453 176.593 174.090 0.082 0.000 1.288 168 c CA 0.630 56.955 56.329 -0.007 0.000 1.722 168 c CB -1.052 41.399 42.510 -0.098 0.000 2.017 168 c HN 0.534 nan 8.230 nan 0.000 0.488 169 K N 0.521 120.955 120.400 0.057 0.000 2.057 169 K HA -0.096 4.215 4.320 -0.015 0.000 0.207 169 K C 1.843 178.491 176.600 0.080 0.000 1.049 169 K CA 1.412 57.744 56.287 0.075 0.000 0.931 169 K CB -0.321 32.212 32.500 0.054 0.000 0.714 169 K HN 0.492 nan 8.250 nan 0.000 0.440 170 L N 1.104 122.370 121.223 0.072 0.000 2.127 170 L HA -0.198 4.133 4.340 -0.015 0.000 0.211 170 L C 2.431 179.353 176.870 0.087 0.000 1.089 170 L CA 1.419 56.301 54.840 0.069 0.000 0.757 170 L CB -0.515 41.581 42.059 0.062 0.000 0.899 170 L HN 0.312 nan 8.230 nan 0.000 0.434 171 S N -2.513 113.268 115.700 0.134 0.000 2.496 171 S HA -0.013 4.447 4.470 -0.015 0.000 0.224 171 S C 1.018 175.690 174.600 0.120 0.000 0.996 171 S CA 0.002 58.286 58.200 0.140 0.000 0.927 171 S CB 0.066 63.421 63.200 0.257 0.000 0.774 171 S HN 0.264 nan 8.310 nan 0.000 0.524 172 S N 0.409 116.192 115.700 0.138 0.000 2.525 172 S HA 0.517 4.977 4.470 -0.015 0.000 0.290 172 S C 0.645 175.308 174.600 0.106 0.000 1.152 172 S CA -0.621 57.688 58.200 0.181 0.000 1.072 172 S CB 1.520 64.878 63.200 0.264 0.000 1.027 172 S HN 0.286 nan 8.310 nan 0.000 0.500 173 S N 3.117 118.837 115.700 0.033 0.000 2.527 173 S HA 0.256 4.717 4.470 -0.015 0.000 0.222 173 S C -0.294 174.044 174.600 -0.437 0.000 0.985 173 S CA 0.210 58.258 58.200 -0.253 0.000 0.921 173 S CB -0.265 62.644 63.200 -0.485 0.000 0.772 173 S HN 0.646 nan 8.310 nan 0.000 0.529 174 F N 0.550 120.587 119.950 0.145 0.000 2.541 174 F HA 0.514 5.030 4.527 -0.019 0.000 0.331 174 F C 0.130 176.029 175.800 0.165 0.000 1.057 174 F CA -1.631 56.420 58.000 0.085 0.000 0.975 174 F CB 0.710 39.658 39.000 -0.087 0.000 1.246 174 F HN -0.069 nan 8.300 nan 0.000 0.484 175 I N 3.716 124.464 120.570 0.297 0.000 2.496 175 I HA 0.214 4.375 4.170 -0.015 0.000 0.285 175 I C -0.827 175.474 176.117 0.306 0.000 1.080 175 I CA -0.368 61.067 61.300 0.225 0.000 1.404 175 I CB 0.325 38.409 38.000 0.140 0.000 1.403 175 I HN 0.255 nan 8.210 nan 0.000 0.539 176 I N 7.632 128.354 120.570 0.253 0.000 2.291 176 I HA 0.149 4.309 4.170 -0.015 0.000 0.290 176 I C 0.893 177.093 176.117 0.138 0.000 1.050 176 I CA -0.190 61.246 61.300 0.227 0.000 1.245 176 I CB 0.428 38.514 38.000 0.144 0.000 1.405 176 I HN 0.593 nan 8.210 nan 0.000 0.478 177 T N 2.695 117.324 114.554 0.126 0.000 2.770 177 T HA 0.204 4.544 4.350 -0.015 0.000 0.281 177 T C 0.861 175.572 174.700 0.017 0.000 0.981 177 T CA -0.440 61.693 62.100 0.055 0.000 0.955 177 T CB 1.059 69.941 68.868 0.023 0.000 1.060 177 T HN 0.564 nan 8.240 nan 0.000 0.531 178 Q N 0.164 119.948 119.800 -0.027 0.000 2.515 178 Q HA 0.012 4.343 4.340 -0.015 0.000 0.212 178 Q C 0.893 176.838 176.000 -0.093 0.000 0.970 178 Q CA 0.347 56.120 55.803 -0.050 0.000 0.941 178 Q CB -0.130 28.568 28.738 -0.066 0.000 0.998 178 Q HN 0.515 nan 8.270 nan 0.000 0.518 179 N N -0.142 118.486 118.700 -0.121 0.000 2.270 179 N HA 0.161 4.891 4.740 -0.015 0.000 0.198 179 N C -0.252 175.288 175.510 0.050 0.000 1.117 179 N CA 0.462 53.432 53.050 -0.134 0.000 0.845 179 N CB 0.516 38.831 38.487 -0.287 0.000 0.980 179 N HN 0.223 nan 8.380 nan 0.000 0.486 180 M N -0.005 119.636 119.600 0.068 0.000 2.550 180 M HA 0.432 4.903 4.480 -0.015 0.000 0.292 180 M C -1.291 175.089 176.300 0.134 0.000 1.221 180 M CA -1.027 54.313 55.300 0.066 0.000 0.873 180 M CB 2.723 35.352 32.600 0.049 0.000 1.727 180 M HN -0.053 nan 8.290 nan 0.000 0.459 181 F N -0.779 119.168 119.950 -0.005 0.000 2.613 181 F HA 0.898 5.417 4.527 -0.014 0.000 0.314 181 F C -1.487 174.305 175.800 -0.013 0.000 1.075 181 F CA -1.135 56.855 58.000 -0.017 0.000 0.945 181 F CB 0.987 39.984 39.000 -0.005 0.000 1.310 181 F HN 0.539 nan 8.300 nan 0.000 0.467 182 c N 2.150 120.820 118.600 0.116 0.000 2.391 182 c HA 0.995 5.555 4.570 -0.015 0.000 0.339 182 c C 0.096 174.241 174.090 0.092 0.000 1.205 182 c CA -0.274 56.044 56.329 -0.018 0.000 1.937 182 c CB 0.427 42.863 42.510 -0.123 0.000 2.341 182 c HN 1.127 nan 8.230 nan 0.000 0.516 183 A N 1.633 124.520 122.820 0.113 0.000 2.574 183 A HA 1.004 5.315 4.320 -0.015 0.000 0.297 183 A C -0.147 177.549 177.584 0.187 0.000 1.062 183 A CA 0.379 52.455 52.037 0.066 0.000 0.686 183 A CB 1.288 20.186 19.000 -0.170 0.000 1.285 183 A HN 2.301 nan 8.150 nan 0.000 0.403 184 G N -0.300 108.596 108.800 0.161 0.000 2.240 184 G HA2 0.394 4.344 3.960 -0.015 0.000 0.199 184 G HA3 0.394 4.344 3.960 -0.015 0.000 0.199 184 G C 1.084 176.147 174.900 0.272 0.000 1.342 184 G CA 0.834 46.064 45.100 0.217 0.000 1.145 184 G HN 2.267 nan 8.290 nan 0.000 0.477 185 T N -0.557 113.966 114.554 -0.051 0.000 2.777 185 T HA -0.331 4.010 4.350 -0.015 0.000 0.259 185 T C 1.312 175.999 174.700 -0.021 0.000 1.034 185 T CA 2.525 64.602 62.100 -0.038 0.000 1.161 185 T CB -0.620 68.237 68.868 -0.018 0.000 0.843 185 T HN 0.830 nan 8.240 nan 0.000 0.477 186 K N 1.807 122.205 120.400 -0.003 0.000 2.530 186 K HA -0.043 4.268 4.320 -0.015 0.000 0.280 186 K C 0.340 176.942 176.600 0.003 0.000 1.004 186 K CA 0.151 56.441 56.287 0.006 0.000 1.071 186 K CB 0.197 32.709 32.500 0.020 0.000 0.876 186 K HN 0.402 nan 8.250 nan 0.000 0.487 187 Q N 3.818 123.622 119.800 0.006 0.000 3.184 187 Q HA 0.060 4.391 4.340 -0.015 0.000 0.288 187 Q C -1.366 174.646 176.000 0.020 0.000 1.412 187 Q CA 0.422 56.230 55.803 0.008 0.000 0.991 187 Q CB 0.143 28.885 28.738 0.006 0.000 1.688 187 Q HN 0.412 nan 8.270 nan 0.000 0.554 188 E N 1.264 121.478 120.200 0.023 0.000 2.321 188 E HA 0.392 4.733 4.350 -0.015 0.000 0.281 188 E C -1.656 174.969 176.600 0.042 0.000 0.910 188 E CA -0.630 55.789 56.400 0.033 0.000 0.770 188 E CB 1.571 31.290 29.700 0.032 0.000 1.225 188 E HN 0.295 nan 8.360 nan 0.000 0.417 189 D N 0.396 120.824 120.400 0.047 0.000 2.807 189 D HA 0.411 5.042 4.640 -0.015 0.000 0.279 189 D C -1.380 174.951 176.300 0.053 0.000 1.247 189 D CA -0.269 53.764 54.000 0.055 0.000 0.749 189 D CB 1.449 42.269 40.800 0.032 0.000 1.264 189 D HN 0.445 nan 8.370 nan 0.000 0.421 190 A N -0.077 122.777 122.820 0.057 0.000 2.267 190 A HA 0.769 5.080 4.320 -0.015 0.000 0.271 190 A C 0.147 177.739 177.584 0.014 0.000 1.131 190 A CA 0.116 52.178 52.037 0.041 0.000 0.818 190 A CB 0.572 19.593 19.000 0.034 0.000 1.118 190 A HN 0.791 nan 8.150 nan 0.000 0.501 191 c N -2.294 116.314 118.600 0.013 0.000 3.253 191 c HA 0.443 5.004 4.570 -0.015 0.000 0.362 191 c C -0.492 173.615 174.090 0.028 0.000 1.487 191 c CA -0.527 55.811 56.329 0.015 0.000 1.179 191 c CB 0.383 42.906 42.510 0.021 0.000 1.660 191 c HN 1.087 nan 8.230 nan 0.000 0.438 192 Q N 0.463 120.284 119.800 0.036 0.000 2.349 192 Q HA 0.386 4.717 4.340 -0.015 0.000 0.287 192 Q C 1.257 177.297 176.000 0.066 0.000 1.044 192 Q CA 2.022 57.861 55.803 0.060 0.000 0.918 192 Q CB 0.464 29.237 28.738 0.059 0.000 1.242 192 Q HN 1.836 nan 8.270 nan 0.000 0.405 193 G N 3.307 112.160 108.800 0.088 0.000 2.284 193 G HA2 -0.278 3.673 3.960 -0.015 0.000 0.247 193 G HA3 -0.278 3.673 3.960 -0.015 0.000 0.247 193 G C 0.480 175.418 174.900 0.064 0.000 1.012 193 G CA 0.381 45.530 45.100 0.081 0.000 0.618 193 G HN 0.776 nan 8.290 nan 0.000 0.521 194 D N 1.191 121.627 120.400 0.061 0.000 2.277 194 D HA 0.146 4.777 4.640 -0.015 0.000 0.208 194 D C 1.552 177.874 176.300 0.037 0.000 0.962 194 D CA 0.904 54.935 54.000 0.053 0.000 0.865 194 D CB -0.108 40.719 40.800 0.046 0.000 0.939 194 D HN 0.424 nan 8.370 nan 0.000 0.510 195 S N -0.585 115.139 115.700 0.040 0.000 2.561 195 S HA 0.254 4.715 4.470 -0.015 0.000 0.294 195 S C 1.607 176.171 174.600 -0.060 0.000 1.294 195 S CA 0.788 59.007 58.200 0.030 0.000 1.055 195 S CB 0.844 64.125 63.200 0.135 0.000 0.819 195 S HN 0.472 nan 8.310 nan 0.000 0.503 196 G N 1.782 110.545 108.800 -0.061 0.000 2.234 196 G HA2 -0.213 3.738 3.960 -0.015 0.000 0.260 196 G HA3 -0.213 3.738 3.960 -0.015 0.000 0.260 196 G C 0.459 175.360 174.900 0.003 0.000 0.987 196 G CA 0.127 45.180 45.100 -0.078 0.000 0.625 196 G HN 1.140 nan 8.290 nan 0.000 0.532 197 G N 0.480 109.304 108.800 0.040 0.000 2.621 197 G HA2 0.603 4.554 3.960 -0.015 0.000 0.271 197 G HA3 0.603 4.554 3.960 -0.015 0.000 0.271 197 G C -2.102 172.886 174.900 0.147 0.000 1.236 197 G CA -0.388 44.765 45.100 0.089 0.000 0.958 197 G HN 0.303 nan 8.290 nan 0.000 0.512 198 P HA 0.147 nan 4.420 nan 0.000 0.278 198 P C -0.814 176.623 177.300 0.228 0.000 1.238 198 P CA -0.088 63.129 63.100 0.195 0.000 0.794 198 P CB 0.970 32.800 31.700 0.217 0.000 0.955 199 H N 2.591 121.730 119.070 0.116 0.000 2.589 199 H HA 0.481 5.028 4.556 -0.015 0.000 0.335 199 H C -1.265 174.083 175.328 0.034 0.000 1.019 199 H CA -0.754 55.320 56.048 0.043 0.000 1.213 199 H CB 1.192 30.924 29.762 -0.050 0.000 1.472 199 H HN 0.205 nan 8.280 nan 0.000 0.508 200 V N 2.682 122.485 119.914 -0.185 0.000 2.960 200 V HA 0.697 4.808 4.120 -0.015 0.000 0.315 200 V C -0.357 175.671 176.094 -0.111 0.000 1.087 200 V CA -0.750 61.489 62.300 -0.102 0.000 0.982 200 V CB 1.877 33.539 31.823 -0.267 0.000 1.039 200 V HN 0.759 nan 8.190 nan 0.000 0.437 201 T N 2.730 117.317 114.554 0.054 0.000 2.848 201 T HA 0.531 4.872 4.350 -0.015 0.000 0.285 201 T C -0.422 174.332 174.700 0.090 0.000 0.995 201 T CA -0.444 61.708 62.100 0.088 0.000 0.970 201 T CB 1.443 70.417 68.868 0.176 0.000 0.976 201 T HN 0.923 nan 8.240 nan 0.000 0.441 202 R N 2.511 122.986 120.500 -0.041 0.000 2.297 202 R HA 0.561 4.892 4.340 -0.015 0.000 0.308 202 R C -1.465 174.851 176.300 0.026 0.000 1.029 202 R CA -0.501 55.422 56.100 -0.295 0.000 0.929 202 R CB 0.473 30.427 30.300 -0.577 0.000 1.046 202 R HN 0.564 nan 8.270 nan 0.000 0.461 203 F N 5.710 125.655 119.950 -0.008 0.000 2.539 203 F HA 0.292 4.810 4.527 -0.015 0.000 0.328 203 F C -0.058 175.794 175.800 0.088 0.000 1.148 203 F CA -0.333 57.719 58.000 0.087 0.000 0.940 203 F CB 0.894 40.032 39.000 0.230 0.000 1.194 203 F HN 0.802 nan 8.300 nan 0.000 0.438 204 K N 2.575 122.610 120.400 -0.609 0.000 1.902 204 K HA -0.287 4.024 4.320 -0.015 0.000 0.144 204 K C -0.216 176.278 176.600 -0.177 0.000 0.912 204 K CA 2.030 58.089 56.287 -0.382 0.000 0.315 204 K CB -0.871 31.430 32.500 -0.331 0.000 0.723 204 K HN 0.707 nan 8.250 nan 0.000 0.785 205 D N 1.291 121.645 120.400 -0.077 0.000 2.538 205 D HA 0.142 4.773 4.640 -0.015 0.000 0.231 205 D C -0.618 175.658 176.300 -0.040 0.000 1.229 205 D CA 0.228 54.193 54.000 -0.059 0.000 0.828 205 D CB 0.773 41.568 40.800 -0.008 0.000 1.035 205 D HN 0.218 nan 8.370 nan 0.000 0.495 206 T N 0.383 114.890 114.554 -0.078 0.000 2.841 206 T HA 0.339 4.680 4.350 -0.015 0.000 0.283 206 T C -0.636 173.880 174.700 -0.307 0.000 1.000 206 T CA -0.456 61.578 62.100 -0.110 0.000 0.977 206 T CB 1.437 70.250 68.868 -0.092 0.000 0.979 206 T HN -0.102 nan 8.240 nan 0.000 0.446 207 Y N 1.711 121.809 120.300 -0.336 0.000 2.328 207 Y HA 0.592 5.133 4.550 -0.015 0.000 0.337 207 Y C -0.306 175.185 175.900 -0.681 0.000 1.008 207 Y CA -1.047 56.790 58.100 -0.439 0.000 1.129 207 Y CB 0.702 38.713 38.460 -0.748 0.000 1.185 207 Y HN 0.530 nan 8.280 nan 0.000 0.476 208 F N 1.574 121.489 119.950 -0.059 0.000 2.492 208 F HA 0.485 5.002 4.527 -0.016 0.000 0.327 208 F C -0.107 175.657 175.800 -0.059 0.000 1.079 208 F CA -1.260 56.723 58.000 -0.029 0.000 0.967 208 F CB 1.419 40.469 39.000 0.083 0.000 1.169 208 F HN 0.159 nan 8.300 nan 0.000 0.472 209 V N 2.792 122.778 119.914 0.119 0.000 2.488 209 V HA 0.252 4.363 4.120 -0.015 0.000 0.277 209 V C 0.478 176.699 176.094 0.211 0.000 1.046 209 V CA 0.550 62.916 62.300 0.109 0.000 0.986 209 V CB 0.850 32.717 31.823 0.073 0.000 0.989 209 V HN 1.006 nan 8.190 nan 0.000 0.475 210 T N 2.686 117.405 114.554 0.276 0.000 2.959 210 T HA 0.515 4.856 4.350 -0.015 0.000 0.254 210 T C 0.596 175.512 174.700 0.360 0.000 1.003 210 T CA 0.370 62.644 62.100 0.290 0.000 0.950 210 T CB 0.550 69.613 68.868 0.325 0.000 1.090 210 T HN 1.168 nan 8.240 nan 0.000 0.503 211 G N 0.514 109.555 108.800 0.401 0.000 2.649 211 G HA2 0.657 4.608 3.960 -0.015 0.000 0.290 211 G HA3 0.657 4.608 3.960 -0.015 0.000 0.290 211 G C -2.108 172.975 174.900 0.305 0.000 1.426 211 G CA -0.989 44.337 45.100 0.377 0.000 0.794 211 G HN 0.303 nan 8.290 nan 0.000 0.483 212 I N 0.541 121.262 120.570 0.252 0.000 2.498 212 I HA 0.310 4.471 4.170 -0.015 0.000 0.290 212 I C 0.016 176.235 176.117 0.169 0.000 1.032 212 I CA -1.128 60.289 61.300 0.196 0.000 1.073 212 I CB 2.326 40.397 38.000 0.118 0.000 1.251 212 I HN 0.180 nan 8.210 nan 0.000 0.426 213 V N 4.956 124.963 119.914 0.155 0.000 2.493 213 V HA 0.001 4.112 4.120 -0.015 0.000 0.292 213 V C 0.780 176.825 176.094 -0.082 0.000 1.016 213 V CA 0.687 62.954 62.300 -0.055 0.000 1.097 213 V CB 0.776 32.619 31.823 0.033 0.000 0.947 213 V HN 0.974 nan 8.190 nan 0.000 0.479 214 S N 4.682 120.239 115.700 -0.238 0.000 3.142 214 S HA 0.369 4.830 4.470 -0.015 0.000 0.223 214 S C -0.137 174.437 174.600 -0.042 0.000 0.939 214 S CA -0.026 58.186 58.200 0.019 0.000 0.826 214 S CB 0.562 63.773 63.200 0.019 0.000 0.823 214 S HN 0.882 nan 8.310 nan 0.000 0.612 215 W N -0.075 120.935 121.300 -0.483 0.000 3.005 215 W HA 0.652 5.308 4.660 -0.007 0.000 0.343 215 W C -0.702 175.577 176.519 -0.401 0.000 1.243 215 W CA -0.705 56.302 57.345 -0.564 0.000 1.186 215 W CB 0.371 29.247 29.460 -0.974 0.000 1.453 215 W HN 0.478 nan 8.180 nan 0.000 0.575 216 G N 0.246 109.051 108.800 0.008 0.000 2.677 216 G HA2 0.440 4.391 3.960 -0.015 0.000 0.291 216 G HA3 0.440 4.391 3.960 -0.015 0.000 0.291 216 G C -1.905 173.104 174.900 0.181 0.000 1.435 216 G CA -0.960 44.139 45.100 -0.003 0.000 0.826 216 G HN 0.401 nan 8.290 nan 0.000 0.491 217 E N 0.772 121.104 120.200 0.219 0.000 1.932 217 E HA 0.440 4.781 4.350 -0.015 0.000 0.275 217 E C 0.939 177.604 176.600 0.109 0.000 1.159 217 E CA 0.788 57.317 56.400 0.215 0.000 0.905 217 E CB 0.641 30.516 29.700 0.291 0.000 1.059 217 E HN 1.296 nan 8.360 nan 0.000 0.400 221 A N 1.670 124.493 122.820 0.006 0.000 2.899 221 A HA -0.223 4.088 4.320 -0.015 0.000 0.257 221 A C 1.098 178.672 177.584 -0.017 0.000 1.335 221 A CA 1.930 53.967 52.037 0.000 0.000 0.924 221 A CB -1.497 17.516 19.000 0.021 0.000 1.105 221 A HN 0.927 nan 8.150 nan 0.000 0.765 222 R N -1.014 119.472 120.500 -0.024 0.000 0.882 222 R HA 0.331 4.662 4.340 -0.015 0.000 0.048 222 R C 2.015 178.269 176.300 -0.077 0.000 0.434 222 R CA 0.275 56.355 56.100 -0.034 0.000 2.152 222 R CB -0.650 29.638 30.300 -0.019 0.000 0.480 222 R HN 1.335 nan 8.270 nan 0.000 0.799 223 G N 1.153 109.840 108.800 -0.189 0.000 2.359 223 G HA2 -0.315 3.636 3.960 -0.015 0.000 0.311 223 G HA3 -0.315 3.636 3.960 -0.015 0.000 0.311 223 G C -0.058 174.632 174.900 -0.349 0.000 1.025 223 G CA 1.398 46.359 45.100 -0.232 0.000 0.694 223 G HN 0.189 nan 8.290 nan 0.000 0.542 224 K N -0.909 119.270 120.400 -0.369 0.000 2.221 224 K HA 0.688 4.999 4.320 -0.015 0.000 0.243 224 K C -0.615 175.678 176.600 -0.512 0.000 0.968 224 K CA -0.806 55.288 56.287 -0.322 0.000 0.846 224 K CB 1.428 33.868 32.500 -0.100 0.000 1.141 224 K HN 0.165 nan 8.250 nan 0.000 0.434 225 Y N -1.242 119.036 120.300 -0.037 0.000 2.686 225 Y HA 0.550 5.090 4.550 -0.016 0.000 0.330 225 Y C 0.994 176.810 175.900 -0.140 0.000 1.082 225 Y CA -1.015 57.052 58.100 -0.055 0.000 1.158 225 Y CB 1.268 39.701 38.460 -0.044 0.000 1.333 225 Y HN 0.659 nan 8.280 nan 0.000 0.519 226 G N 1.055 109.895 108.800 0.066 0.000 2.367 226 G HA2 0.572 4.523 3.960 -0.015 0.000 0.314 226 G HA3 0.572 4.523 3.960 -0.015 0.000 0.314 226 G C -1.164 173.492 174.900 -0.407 0.000 1.130 226 G CA -0.457 44.517 45.100 -0.211 0.000 0.864 226 G HN 0.312 nan 8.290 nan 0.000 0.486 227 I N 1.295 121.324 120.570 -0.902 0.000 2.378 227 I HA 0.375 4.536 4.170 -0.015 0.000 0.291 227 I C -1.012 174.429 176.117 -1.127 0.000 0.992 227 I CA -1.200 59.498 61.300 -1.003 0.000 1.154 227 I CB 1.130 38.087 38.000 -1.738 0.000 1.315 227 I HN 0.377 nan 8.210 nan 0.000 0.448 228 Y N 2.724 122.545 120.300 -0.799 0.000 2.446 228 Y HA 0.369 4.911 4.550 -0.014 0.000 0.345 228 Y C 0.866 176.442 175.900 -0.540 0.000 0.984 228 Y CA -0.746 56.912 58.100 -0.737 0.000 1.058 228 Y CB 1.889 39.566 38.460 -1.304 0.000 1.220 228 Y HN 0.442 nan 8.280 nan 0.000 0.455 229 T N 2.751 117.266 114.554 -0.065 0.000 2.916 229 T HA 0.049 4.390 4.350 -0.015 0.000 0.303 229 T C -0.006 174.839 174.700 0.242 0.000 1.025 229 T CA -0.462 61.700 62.100 0.103 0.000 1.142 229 T CB 0.229 69.173 68.868 0.125 0.000 0.947 229 T HN 0.378 nan 8.240 nan 0.000 0.544 230 K N 3.545 124.154 120.400 0.349 0.000 2.220 230 K HA 0.203 4.514 4.320 -0.015 0.000 0.283 230 K C 1.100 177.921 176.600 0.368 0.000 1.098 230 K CA -0.332 56.224 56.287 0.447 0.000 0.928 230 K CB -0.013 32.649 32.500 0.269 0.000 1.214 230 K HN 0.382 nan 8.250 nan 0.000 0.442 231 V N 2.899 123.038 119.914 0.376 0.000 2.380 231 V HA -0.311 3.800 4.120 -0.015 0.000 0.251 231 V C 2.292 178.542 176.094 0.260 0.000 1.063 231 V CA 2.505 65.018 62.300 0.356 0.000 1.055 231 V CB -0.731 31.266 31.823 0.290 0.000 0.657 231 V HN 0.956 nan 8.190 nan 0.000 0.455 232 T N -1.516 113.116 114.554 0.131 0.000 2.915 232 T HA -0.080 4.261 4.350 -0.015 0.000 0.269 232 T C 1.802 176.488 174.700 -0.023 0.000 1.071 232 T CA 1.169 63.299 62.100 0.050 0.000 1.132 232 T CB -0.424 68.428 68.868 -0.026 0.000 0.878 232 T HN 0.487 nan 8.240 nan 0.000 0.479 233 A N 0.276 123.007 122.820 -0.147 0.000 2.178 233 A HA 0.255 4.566 4.320 -0.015 0.000 0.218 233 A C 1.302 178.553 177.584 -0.555 0.000 1.157 233 A CA 0.579 52.358 52.037 -0.431 0.000 0.689 233 A CB -0.809 17.742 19.000 -0.747 0.000 0.787 233 A HN 0.589 nan 8.150 nan 0.000 0.465 234 F N -1.663 118.356 119.950 0.114 0.000 2.724 234 F HA 0.329 4.846 4.527 -0.016 0.000 0.310 234 F C 1.293 177.265 175.800 0.288 0.000 1.107 234 F CA -0.540 57.582 58.000 0.204 0.000 1.218 234 F CB -0.057 39.041 39.000 0.162 0.000 1.042 234 F HN 0.028 nan 8.300 nan 0.000 0.540 235 L N -0.401 121.004 121.223 0.302 0.000 2.083 235 L HA -0.222 4.109 4.340 -0.015 0.000 0.209 235 L C 2.527 179.538 176.870 0.234 0.000 1.083 235 L CA 1.215 56.204 54.840 0.248 0.000 0.752 235 L CB -0.603 41.550 42.059 0.156 0.000 0.899 235 L HN -0.056 nan 8.230 nan 0.000 0.433 236 K N -0.982 119.556 120.400 0.229 0.000 2.057 236 K HA -0.242 4.069 4.320 -0.015 0.000 0.206 236 K C 1.538 178.291 176.600 0.256 0.000 1.050 236 K CA 1.601 58.005 56.287 0.195 0.000 0.935 236 K CB -0.827 31.777 32.500 0.174 0.000 0.715 236 K HN 0.582 nan 8.250 nan 0.000 0.439 237 W N 0.908 122.323 121.300 0.193 0.000 2.358 237 W HA -0.081 4.570 4.660 -0.014 0.000 0.303 237 W C 1.651 178.264 176.519 0.157 0.000 1.208 237 W CA 1.451 58.929 57.345 0.221 0.000 1.274 237 W CB -0.240 29.462 29.460 0.403 0.000 1.138 237 W HN 0.135 nan 8.180 nan 0.000 0.515 238 I N 0.181 120.975 120.570 0.374 0.000 2.252 238 I HA -0.307 3.853 4.170 -0.015 0.000 0.245 238 I C 2.481 178.533 176.117 -0.108 0.000 1.102 238 I CA 1.865 63.223 61.300 0.097 0.000 1.385 238 I CB -0.740 37.406 38.000 0.242 0.000 1.064 238 I HN -0.011 nan 8.210 nan 0.000 0.414 239 D N 1.000 121.388 120.400 -0.020 0.000 2.116 239 D HA -0.220 4.411 4.640 -0.015 0.000 0.193 239 D C 2.326 178.546 176.300 -0.133 0.000 0.998 239 D CA 1.433 55.396 54.000 -0.062 0.000 0.836 239 D CB 0.005 40.809 40.800 0.006 0.000 0.951 239 D HN 0.219 nan 8.370 nan 0.000 0.449 240 R N 0.104 120.523 120.500 -0.135 0.000 2.080 240 R HA -0.100 4.231 4.340 -0.015 0.000 0.236 240 R C 2.572 178.705 176.300 -0.277 0.000 1.137 240 R CA 1.480 57.474 56.100 -0.177 0.000 0.943 240 R CB -0.299 29.897 30.300 -0.173 0.000 0.846 240 R HN 0.113 nan 8.270 nan 0.000 0.431 241 S N 0.659 116.089 115.700 -0.450 0.000 2.402 241 S HA -0.089 4.372 4.470 -0.015 0.000 0.229 241 S C 1.802 176.171 174.600 -0.385 0.000 1.021 241 S CA 1.155 59.067 58.200 -0.480 0.000 0.974 241 S CB -0.035 62.724 63.200 -0.737 0.000 0.800 241 S HN 0.290 nan 8.310 nan 0.000 0.484 242 M N 0.260 119.554 119.600 -0.509 0.000 2.562 242 M HA 0.117 4.588 4.480 -0.015 0.000 0.257 242 M C 0.092 176.192 176.300 -0.333 0.000 1.099 242 M CA 0.493 55.291 55.300 -0.838 0.000 1.099 242 M CB -0.017 32.063 32.600 -0.866 0.000 1.427 242 M HN 0.043 nan 8.290 nan 0.000 0.489 243 K N 0.000 120.277 120.400 -0.206 0.000 2.780 243 K HA 0.000 4.311 4.320 -0.015 0.000 0.191 243 K CA 0.000 56.227 56.287 -0.099 0.000 0.838 243 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 243 K HN 0.000 nan 8.250 nan 0.000 0.543