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 2j95_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 0.000 176.136 176.117 0.032 0.000 1.063 16 I CA 0.000 61.314 61.300 0.023 0.000 1.566 16 I CB 0.000 38.002 38.000 0.003 0.000 1.214 17 V N 5.209 125.149 119.914 0.044 0.000 2.383 17 V HA 0.809 4.926 4.120 -0.005 0.000 0.275 17 V C 0.961 177.083 176.094 0.046 0.000 1.036 17 V CA 0.844 63.178 62.300 0.058 0.000 0.889 17 V CB 0.579 32.441 31.823 0.064 0.000 0.985 17 V HN 1.200 nan 8.190 nan 0.000 0.459 18 G N 4.043 112.869 108.800 0.044 0.000 2.542 18 G HA2 0.330 4.287 3.960 -0.005 0.000 0.235 18 G HA3 0.330 4.287 3.960 -0.005 0.000 0.235 18 G C 0.566 175.479 174.900 0.021 0.000 1.286 18 G CA -0.294 44.825 45.100 0.031 0.000 0.904 18 G HN 2.288 nan 8.290 nan 0.000 0.577 19 G N -1.365 107.445 108.800 0.017 0.000 2.569 19 G HA2 0.393 4.350 3.960 -0.005 0.000 0.259 19 G HA3 0.393 4.350 3.960 -0.005 0.000 0.259 19 G C 0.047 174.947 174.900 -0.000 0.000 1.263 19 G CA 1.631 46.737 45.100 0.009 0.000 0.928 19 G HN 2.587 nan 8.290 nan 0.000 0.572 20 Q N -0.447 119.346 119.800 -0.012 0.000 2.626 20 Q HA 0.617 4.954 4.340 -0.005 0.000 0.300 20 Q C -0.692 175.283 176.000 -0.042 0.000 0.988 20 Q CA -0.815 54.976 55.803 -0.020 0.000 0.761 20 Q CB 0.985 29.714 28.738 -0.015 0.000 1.494 20 Q HN 0.782 nan 8.270 nan 0.000 0.439 21 E N 0.229 120.402 120.200 -0.044 0.000 2.392 21 E HA 0.203 4.549 4.350 -0.005 0.000 0.264 21 E C -0.540 176.010 176.600 -0.083 0.000 1.024 21 E CA -0.182 56.178 56.400 -0.068 0.000 0.903 21 E CB 0.747 30.416 29.700 -0.052 0.000 0.963 21 E HN 0.410 nan 8.360 nan 0.000 0.432 22 c N 4.716 123.242 118.600 -0.122 0.000 2.627 22 c HA 0.110 4.677 4.570 -0.005 0.000 0.404 22 c C 0.730 174.752 174.090 -0.113 0.000 1.340 22 c CA -0.702 55.546 56.329 -0.135 0.000 1.758 22 c CB -0.807 41.587 42.510 -0.193 0.000 2.501 22 c HN 0.507 nan 8.230 nan 0.000 0.588 23 K N 1.757 122.100 120.400 -0.095 0.000 2.155 23 K HA 0.175 4.491 4.320 -0.005 0.000 0.237 23 K C 0.031 176.575 176.600 -0.094 0.000 1.040 23 K CA -0.461 55.780 56.287 -0.077 0.000 0.912 23 K CB 0.319 32.785 32.500 -0.055 0.000 1.137 23 K HN 0.595 nan 8.250 nan 0.000 0.498 24 D N 0.052 120.409 120.400 -0.073 0.000 2.472 24 D HA 0.107 4.744 4.640 -0.005 0.000 0.248 24 D C 0.986 177.225 176.300 -0.102 0.000 1.174 24 D CA 1.764 55.718 54.000 -0.077 0.000 0.883 24 D CB -0.025 40.744 40.800 -0.052 0.000 1.149 24 D HN 0.656 nan 8.370 nan 0.000 0.488 25 G N 3.637 112.355 108.800 -0.137 0.000 2.179 25 G HA2 -0.339 3.618 3.960 -0.005 0.000 0.260 25 G HA3 -0.339 3.618 3.960 -0.005 0.000 0.260 25 G C 0.985 175.723 174.900 -0.271 0.000 0.977 25 G CA 0.514 45.506 45.100 -0.181 0.000 0.641 25 G HN 0.596 nan 8.290 nan 0.000 0.533 26 E N -1.025 119.014 120.200 -0.268 0.000 2.299 26 E HA 0.122 4.469 4.350 -0.005 0.000 0.193 26 E C 0.763 177.044 176.600 -0.532 0.000 0.998 26 E CA 0.990 57.199 56.400 -0.319 0.000 0.851 26 E CB 0.128 29.710 29.700 -0.196 0.000 0.795 26 E HN 0.522 nan 8.360 nan 0.000 0.492 27 c N 1.456 119.688 118.600 -0.614 0.000 3.290 27 c HA 0.218 4.785 4.570 -0.005 0.000 0.206 27 c C -1.572 171.910 174.090 -1.013 0.000 1.639 27 c CA -1.052 54.770 56.329 -0.845 0.000 1.408 27 c CB 0.132 42.388 42.510 -0.423 0.000 2.197 27 c HN 0.278 nan 8.230 nan 0.000 0.508 28 P HA -0.082 nan 4.420 nan 0.000 0.223 28 P C 0.899 177.903 177.300 -0.493 0.000 1.151 28 P CA 1.248 63.914 63.100 -0.723 0.000 0.787 28 P CB -0.023 31.317 31.700 -0.599 0.000 0.788 29 W N -0.407 120.842 121.300 -0.085 0.000 3.180 29 W HA 0.335 4.991 4.660 -0.006 0.000 0.254 29 W C 0.671 177.187 176.519 -0.006 0.000 1.318 29 W CA -0.649 56.666 57.345 -0.049 0.000 1.608 29 W CB -1.642 27.786 29.460 -0.053 0.000 1.124 29 W HN -0.112 nan 8.180 nan 0.000 0.694 30 Q N 2.467 122.259 119.800 -0.012 0.000 2.311 30 Q HA 0.416 4.753 4.340 -0.005 0.000 0.272 30 Q C -0.321 175.741 176.000 0.104 0.000 1.012 30 Q CA 0.416 56.263 55.803 0.074 0.000 0.891 30 Q CB 0.840 29.572 28.738 -0.009 0.000 1.201 30 Q HN 0.265 nan 8.270 nan 0.000 0.391 31 A N 3.864 126.759 122.820 0.124 0.000 2.384 31 A HA 0.786 5.103 4.320 -0.005 0.000 0.312 31 A C -1.814 175.822 177.584 0.087 0.000 1.113 31 A CA -0.749 51.349 52.037 0.103 0.000 0.779 31 A CB 1.379 20.434 19.000 0.092 0.000 1.307 31 A HN 0.671 nan 8.150 nan 0.000 0.436 32 L N 1.368 122.613 121.223 0.037 0.000 2.381 32 L HA 0.576 4.913 4.340 -0.005 0.000 0.274 32 L C -1.203 175.585 176.870 -0.137 0.000 0.988 32 L CA -0.260 54.547 54.840 -0.054 0.000 0.824 32 L CB 1.452 43.438 42.059 -0.122 0.000 1.263 32 L HN 0.628 nan 8.230 nan 0.000 0.410 33 L N 6.317 127.345 121.223 -0.324 0.000 2.290 33 L HA 0.506 4.843 4.340 -0.005 0.000 0.284 33 L C -0.101 176.459 176.870 -0.516 0.000 1.078 33 L CA -0.479 54.090 54.840 -0.451 0.000 0.815 33 L CB 0.804 42.320 42.059 -0.906 0.000 1.162 33 L HN 0.609 nan 8.230 nan 0.000 0.435 34 I N 0.062 120.602 120.570 -0.050 0.000 2.509 34 I HA 0.508 4.675 4.170 -0.005 0.000 0.293 34 I C -0.328 176.041 176.117 0.419 0.000 1.020 34 I CA -0.949 60.425 61.300 0.124 0.000 1.088 34 I CB 1.801 39.832 38.000 0.051 0.000 1.267 34 I HN 0.555 nan 8.210 nan 0.000 0.430 35 N N 3.331 122.296 118.700 0.442 0.000 2.366 35 N HA 0.144 4.881 4.740 -0.005 0.000 0.277 35 N C 0.371 175.979 175.510 0.163 0.000 1.275 35 N CA -0.350 52.883 53.050 0.305 0.000 0.964 35 N CB 0.240 38.815 38.487 0.146 0.000 1.167 35 N HN 0.714 nan 8.380 nan 0.000 0.568 36 E N -0.749 119.509 120.200 0.098 0.000 2.209 36 E HA -0.167 4.180 4.350 -0.005 0.000 0.196 36 E C 0.639 177.265 176.600 0.043 0.000 0.993 36 E CA 1.185 57.620 56.400 0.057 0.000 0.819 36 E CB -0.148 29.572 29.700 0.033 0.000 0.745 36 E HN 0.649 nan 8.360 nan 0.000 0.477 37 E N 0.196 120.423 120.200 0.045 0.000 2.494 37 E HA 0.028 4.375 4.350 -0.005 0.000 0.193 37 E C -0.417 176.202 176.600 0.032 0.000 1.074 37 E CA -0.112 56.307 56.400 0.032 0.000 0.867 37 E CB -0.144 29.573 29.700 0.028 0.000 0.924 37 E HN 0.284 nan 8.360 nan 0.000 0.502 38 N N 1.355 120.082 118.700 0.045 0.000 2.776 38 N HA -0.182 4.555 4.740 -0.005 0.000 0.249 38 N C -1.108 174.411 175.510 0.016 0.000 1.111 38 N CA 0.304 53.371 53.050 0.028 0.000 0.711 38 N CB -0.725 37.764 38.487 0.003 0.000 1.065 38 N HN 0.238 nan 8.380 nan 0.000 0.556 39 E N 0.307 120.539 120.200 0.054 0.000 2.166 39 E HA 0.432 4.779 4.350 -0.005 0.000 0.275 39 E C 0.570 177.222 176.600 0.086 0.000 0.941 39 E CA -0.648 55.780 56.400 0.047 0.000 0.784 39 E CB 1.348 31.087 29.700 0.066 0.000 1.115 39 E HN 0.273 nan 8.360 nan 0.000 0.399 40 G N 1.854 110.645 108.800 -0.015 0.000 2.378 40 G HA2 0.224 4.181 3.960 -0.005 0.000 0.255 40 G HA3 0.224 4.181 3.960 -0.005 0.000 0.255 40 G C 0.040 174.963 174.900 0.039 0.000 1.270 40 G CA -0.239 44.814 45.100 -0.078 0.000 0.876 40 G HN 0.634 nan 8.290 nan 0.000 0.521 41 F N -0.679 119.251 119.950 -0.034 0.000 2.767 41 F HA 0.603 5.128 4.527 -0.004 0.000 0.323 41 F C 0.326 176.107 175.800 -0.032 0.000 1.091 41 F CA -1.370 56.614 58.000 -0.025 0.000 1.192 41 F CB 0.059 39.038 39.000 -0.034 0.000 1.056 41 F HN 0.477 nan 8.300 nan 0.000 0.571 42 c N 0.228 118.530 118.600 -0.496 0.000 3.312 42 c HA 0.753 5.320 4.570 -0.005 0.000 0.332 42 c C 0.531 174.450 174.090 -0.285 0.000 1.340 42 c CA -0.581 55.552 56.329 -0.325 0.000 1.265 42 c CB 1.201 43.487 42.510 -0.374 0.000 1.563 42 c HN 0.677 nan 8.230 nan 0.000 0.471 43 G N -0.159 108.560 108.800 -0.134 0.000 2.705 43 G HA2 0.848 4.805 3.960 -0.005 0.000 0.299 43 G HA3 0.848 4.805 3.960 -0.005 0.000 0.299 43 G C -0.411 174.460 174.900 -0.048 0.000 1.315 43 G CA 0.121 45.194 45.100 -0.045 0.000 1.045 43 G HN 1.400 nan 8.290 nan 0.000 0.517 44 G N -2.059 106.756 108.800 0.026 0.000 2.660 44 G HA2 0.560 4.517 3.960 -0.005 0.000 0.290 44 G HA3 0.560 4.517 3.960 -0.005 0.000 0.290 44 G C -1.360 173.611 174.900 0.118 0.000 1.432 44 G CA -0.380 44.754 45.100 0.057 0.000 0.807 44 G HN 0.665 nan 8.290 nan 0.000 0.485 45 T N 1.076 115.714 114.554 0.141 0.000 2.812 45 T HA 0.456 4.803 4.350 -0.005 0.000 0.282 45 T C 0.249 175.057 174.700 0.180 0.000 0.990 45 T CA -0.238 61.972 62.100 0.183 0.000 0.960 45 T CB 1.271 70.240 68.868 0.168 0.000 0.948 45 T HN 0.418 nan 8.240 nan 0.000 0.438 46 I N 4.084 124.777 120.570 0.205 0.000 2.505 46 I HA 0.084 4.251 4.170 -0.005 0.000 0.287 46 I C 1.027 177.253 176.117 0.181 0.000 1.104 46 I CA 0.068 61.483 61.300 0.191 0.000 1.387 46 I CB 0.559 38.673 38.000 0.191 0.000 1.404 46 I HN 0.606 nan 8.210 nan 0.000 0.528 47 L N 5.197 126.537 121.223 0.194 0.000 2.408 47 L HA 0.138 4.475 4.340 -0.005 0.000 0.215 47 L C 0.838 177.828 176.870 0.200 0.000 1.081 47 L CA 0.288 55.233 54.840 0.175 0.000 0.840 47 L CB -0.049 42.117 42.059 0.180 0.000 1.002 47 L HN 0.825 nan 8.230 nan 0.000 0.468 48 S N -1.951 113.917 115.700 0.280 0.000 2.669 48 S HA 0.062 4.529 4.470 -0.005 0.000 0.266 48 S C 0.338 175.149 174.600 0.352 0.000 1.149 48 S CA -0.275 58.137 58.200 0.354 0.000 0.842 48 S CB 0.903 64.301 63.200 0.331 0.000 1.160 48 S HN 0.242 nan 8.310 nan 0.000 0.487 49 E N 0.131 120.451 120.200 0.201 0.000 2.204 49 E HA -0.040 4.306 4.350 -0.005 0.000 0.194 49 E C 0.674 177.039 176.600 -0.392 0.000 0.989 49 E CA 1.167 57.412 56.400 -0.258 0.000 0.824 49 E CB -0.457 28.893 29.700 -0.582 0.000 0.756 49 E HN 0.558 nan 8.360 nan 0.000 0.477 50 F N -0.555 119.370 119.950 -0.042 0.000 2.720 50 F HA 0.284 4.807 4.527 -0.005 0.000 0.301 50 F C 0.022 175.566 175.800 -0.427 0.000 1.103 50 F CA -0.152 57.691 58.000 -0.263 0.000 1.291 50 F CB 0.513 39.284 39.000 -0.382 0.000 1.086 50 F HN -0.132 nan 8.300 nan 0.000 0.592 51 Y N 0.412 120.820 120.300 0.179 0.000 2.446 51 Y HA 0.566 5.112 4.550 -0.006 0.000 0.345 51 Y C -0.182 175.787 175.900 0.115 0.000 0.984 51 Y CA -1.484 56.697 58.100 0.135 0.000 1.058 51 Y CB 1.522 40.056 38.460 0.122 0.000 1.220 51 Y HN -0.356 nan 8.280 nan 0.000 0.455 52 I N 4.229 124.958 120.570 0.265 0.000 2.465 52 I HA 0.259 4.426 4.170 -0.005 0.000 0.291 52 I C -0.891 175.350 176.117 0.206 0.000 1.014 52 I CA -0.918 60.500 61.300 0.197 0.000 1.093 52 I CB 1.638 39.726 38.000 0.146 0.000 1.267 52 I HN 0.426 nan 8.210 nan 0.000 0.431 53 L N 5.878 127.209 121.223 0.180 0.000 2.292 53 L HA 0.657 4.994 4.340 -0.005 0.000 0.284 53 L C 0.105 177.046 176.870 0.119 0.000 1.065 53 L CA 0.843 55.785 54.840 0.169 0.000 0.806 53 L CB 1.381 43.543 42.059 0.173 0.000 1.175 53 L HN 0.808 nan 8.230 nan 0.000 0.431 54 T N 3.034 117.641 114.554 0.088 0.000 2.647 54 T HA 0.829 5.176 4.350 -0.005 0.000 0.295 54 T C -1.385 173.286 174.700 -0.048 0.000 1.126 54 T CA -0.074 62.031 62.100 0.007 0.000 1.040 54 T CB 1.195 70.039 68.868 -0.040 0.000 1.472 54 T HN 0.838 nan 8.240 nan 0.000 0.500 55 A N 0.446 123.178 122.820 -0.148 0.000 2.306 55 A HA 0.753 5.070 4.320 -0.005 0.000 0.314 55 A C 1.364 178.749 177.584 -0.333 0.000 1.164 55 A CA 0.178 52.080 52.037 -0.225 0.000 0.822 55 A CB 0.592 19.427 19.000 -0.274 0.000 1.130 55 A HN 1.145 nan 8.150 nan 0.000 0.496 56 A N 1.133 123.712 122.820 -0.402 0.000 1.933 56 A HA -0.180 4.137 4.320 -0.005 0.000 0.218 56 A C 1.828 179.039 177.584 -0.621 0.000 1.175 56 A CA 1.898 53.589 52.037 -0.576 0.000 0.628 56 A CB -1.080 17.405 19.000 -0.858 0.000 0.814 56 A HN 1.119 nan 8.150 nan 0.000 0.444 57 H N -1.689 116.972 119.070 -0.682 0.000 2.489 57 H HA -0.113 4.440 4.556 -0.005 0.000 0.293 57 H C 1.816 177.136 175.328 -0.014 0.000 1.066 57 H CA 1.483 57.314 56.048 -0.361 0.000 1.305 57 H CB -0.637 28.747 29.762 -0.629 0.000 1.386 57 H HN 0.420 nan 8.280 nan 0.000 0.551 58 c N 1.281 119.612 118.600 -0.449 0.000 2.432 58 c HA 0.035 4.602 4.570 -0.005 0.000 0.282 58 c C 2.533 176.586 174.090 -0.062 0.000 1.388 58 c CA 0.110 56.304 56.329 -0.226 0.000 1.777 58 c CB -0.943 41.379 42.510 -0.314 0.000 1.882 58 c HN 0.506 nan 8.230 nan 0.000 0.520 59 L N -0.432 120.699 121.223 -0.154 0.000 2.762 59 L HA -0.004 4.333 4.340 -0.005 0.000 0.250 59 L C -0.239 176.359 176.870 -0.452 0.000 1.160 59 L CA 0.692 55.367 54.840 -0.276 0.000 0.951 59 L CB -0.669 41.176 42.059 -0.356 0.000 1.148 59 L HN 0.458 nan 8.230 nan 0.000 0.424 60 Y N -0.339 119.945 120.300 -0.028 0.000 2.501 60 Y HA 0.450 5.000 4.550 -0.001 0.000 0.331 60 Y C 0.955 176.819 175.900 -0.060 0.000 0.950 60 Y CA -1.015 57.083 58.100 -0.004 0.000 1.120 60 Y CB 0.198 38.686 38.460 0.046 0.000 1.154 60 Y HN 0.088 nan 8.280 nan 0.000 0.630 61 A N 0.938 123.498 122.820 -0.434 0.000 2.611 61 A HA -0.175 4.142 4.320 -0.005 0.000 0.239 61 A C 1.296 178.838 177.584 -0.070 0.000 0.995 61 A CA 0.738 52.556 52.037 -0.365 0.000 0.813 61 A CB 0.397 18.979 19.000 -0.696 0.000 0.880 61 A HN 0.814 nan 8.150 nan 0.000 0.481 62 K N 1.471 121.855 120.400 -0.025 0.000 2.001 62 K HA -0.064 4.253 4.320 -0.005 0.000 0.208 62 K C 0.566 177.203 176.600 0.062 0.000 1.048 62 K CA 1.214 57.513 56.287 0.020 0.000 0.932 62 K CB -0.012 32.491 32.500 0.005 0.000 0.715 62 K HN 0.727 nan 8.250 nan 0.000 0.437 63 R N 0.342 120.885 120.500 0.071 0.000 2.621 63 R HA 0.366 4.703 4.340 -0.005 0.000 0.292 63 R C -1.102 175.305 176.300 0.179 0.000 0.969 63 R CA -0.643 55.490 56.100 0.055 0.000 0.887 63 R CB 1.616 31.910 30.300 -0.010 0.000 1.180 63 R HN 0.016 nan 8.270 nan 0.000 0.450 64 F N -0.897 119.100 119.950 0.078 0.000 2.662 64 F HA 0.667 5.190 4.527 -0.006 0.000 0.312 64 F C -1.135 174.726 175.800 0.102 0.000 1.113 64 F CA -1.175 56.919 58.000 0.157 0.000 0.951 64 F CB 1.585 40.803 39.000 0.363 0.000 1.344 64 F HN 0.172 nan 8.300 nan 0.000 0.462 65 K N 0.832 121.389 120.400 0.261 0.000 2.378 65 K HA 0.811 5.128 4.320 -0.005 0.000 0.244 65 K C -1.780 174.963 176.600 0.239 0.000 1.039 65 K CA -1.350 55.016 56.287 0.130 0.000 0.863 65 K CB 2.785 35.324 32.500 0.066 0.000 1.326 65 K HN 0.498 nan 8.250 nan 0.000 0.460 66 V N 1.581 121.595 119.914 0.166 0.000 2.409 66 V HA 0.391 4.508 4.120 -0.005 0.000 0.291 66 V C -0.504 175.664 176.094 0.123 0.000 1.020 66 V CA -0.791 61.599 62.300 0.149 0.000 0.848 66 V CB 1.365 33.280 31.823 0.154 0.000 0.990 66 V HN 0.599 nan 8.190 nan 0.000 0.430 67 R N 3.564 124.105 120.500 0.069 0.000 2.460 67 R HA 0.812 5.149 4.340 -0.005 0.000 0.303 67 R C -0.789 175.554 176.300 0.072 0.000 0.968 67 R CA -0.374 55.761 56.100 0.057 0.000 0.889 67 R CB 1.802 32.094 30.300 -0.013 0.000 1.123 67 R HN 0.696 nan 8.270 nan 0.000 0.455 68 V N 0.612 120.586 119.914 0.100 0.000 3.126 68 V HA 0.817 4.934 4.120 -0.005 0.000 0.314 68 V C 0.517 176.657 176.094 0.076 0.000 1.138 68 V CA -0.113 62.244 62.300 0.094 0.000 1.034 68 V CB 1.573 33.459 31.823 0.104 0.000 1.075 68 V HN 0.935 nan 8.190 nan 0.000 0.442 69 G N 0.809 109.644 108.800 0.059 0.000 2.176 69 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.252 69 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.252 69 G C -0.305 174.621 174.900 0.043 0.000 1.024 69 G CA 0.623 45.745 45.100 0.036 0.000 0.755 69 G HN 1.248 nan 8.290 nan 0.000 0.507 70 D N -1.216 119.234 120.400 0.084 0.000 2.256 70 D HA 0.677 5.314 4.640 -0.005 0.000 0.246 70 D C 1.313 177.756 176.300 0.239 0.000 1.042 70 D CA -0.912 53.161 54.000 0.122 0.000 0.841 70 D CB 0.822 41.666 40.800 0.072 0.000 1.223 70 D HN 0.157 nan 8.370 nan 0.000 0.470 71 R N 1.736 122.348 120.500 0.187 0.000 2.513 71 R HA 0.189 4.525 4.340 -0.005 0.000 0.245 71 R C -0.080 176.354 176.300 0.222 0.000 0.908 71 R CA -0.301 55.900 56.100 0.168 0.000 1.023 71 R CB 0.550 30.862 30.300 0.020 0.000 1.338 71 R HN 0.202 nan 8.270 nan 0.000 0.575 72 N N 0.794 119.605 118.700 0.184 0.000 2.549 72 N HA 0.010 4.747 4.740 -0.005 0.000 0.281 72 N C 0.211 175.776 175.510 0.092 0.000 1.084 72 N CA -0.117 53.019 53.050 0.143 0.000 0.862 72 N CB 1.794 40.324 38.487 0.071 0.000 1.333 72 N HN -0.001 nan 8.380 nan 0.000 0.523 73 T N -0.332 114.268 114.554 0.076 0.000 3.163 73 T HA 0.078 4.425 4.350 -0.005 0.000 0.260 73 T C 0.625 175.317 174.700 -0.015 0.000 1.156 73 T CA 0.893 62.972 62.100 -0.035 0.000 1.072 73 T CB -0.044 68.746 68.868 -0.130 0.000 0.937 73 T HN 0.553 nan 8.240 nan 0.000 0.528 74 E N 0.159 120.367 120.200 0.013 0.000 2.498 74 E HA 0.209 4.555 4.350 -0.005 0.000 0.203 74 E C 0.145 176.750 176.600 0.007 0.000 1.013 74 E CA -0.052 56.353 56.400 0.009 0.000 0.927 74 E CB 0.505 30.215 29.700 0.017 0.000 1.012 74 E HN 0.632 nan 8.360 nan 0.000 0.482 75 Q N 0.263 120.068 119.800 0.009 0.000 2.416 75 Q HA 0.285 4.622 4.340 -0.005 0.000 0.281 75 Q C -1.231 174.771 176.000 0.004 0.000 1.067 75 Q CA -0.515 55.292 55.803 0.006 0.000 0.809 75 Q CB 2.381 31.125 28.738 0.010 0.000 1.418 75 Q HN -0.001 nan 8.270 nan 0.000 0.411 76 E N 1.767 121.967 120.200 0.000 0.000 2.014 76 E HA 0.074 4.420 4.350 -0.005 0.000 0.275 76 E C -0.042 176.558 176.600 -0.000 0.000 0.997 76 E CA -0.159 56.239 56.400 -0.002 0.000 0.804 76 E CB 0.848 30.544 29.700 -0.006 0.000 1.090 76 E HN 0.414 nan 8.360 nan 0.000 0.401 77 E N 1.716 121.918 120.200 0.003 0.000 2.371 77 E HA -0.011 4.336 4.350 -0.005 0.000 0.194 77 E C 1.350 177.950 176.600 -0.001 0.000 1.012 77 E CA 0.644 57.045 56.400 0.002 0.000 0.860 77 E CB 0.467 30.170 29.700 0.005 0.000 0.811 77 E HN 0.889 nan 8.360 nan 0.000 0.502 78 G N 0.240 109.039 108.800 -0.002 0.000 2.195 78 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.224 78 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.224 78 G C 1.042 175.942 174.900 -0.001 0.000 0.990 78 G CA 0.241 45.340 45.100 -0.003 0.000 0.639 78 G HN 0.468 nan 8.290 nan 0.000 0.514 79 G N -0.069 108.733 108.800 0.003 0.000 3.020 79 G HA2 0.468 4.425 3.960 -0.005 0.000 0.217 79 G HA3 0.468 4.425 3.960 -0.005 0.000 0.217 79 G C 0.385 175.295 174.900 0.016 0.000 1.144 79 G CA 0.588 45.693 45.100 0.008 0.000 0.760 79 G HN 0.515 nan 8.290 nan 0.000 0.548 80 E N 0.423 120.629 120.200 0.011 0.000 2.398 80 E HA 0.555 4.902 4.350 -0.005 0.000 0.263 80 E C 0.078 176.684 176.600 0.010 0.000 1.046 80 E CA 0.383 56.792 56.400 0.014 0.000 0.908 80 E CB 1.351 31.051 29.700 0.001 0.000 0.963 80 E HN 0.245 nan 8.360 nan 0.000 0.431 81 A N 1.925 124.761 122.820 0.027 0.000 2.488 81 A HA 0.526 4.843 4.320 -0.005 0.000 0.295 81 A C -1.258 176.334 177.584 0.013 0.000 1.045 81 A CA -0.739 51.298 52.037 -0.000 0.000 0.703 81 A CB 1.245 20.276 19.000 0.052 0.000 1.271 81 A HN 0.336 nan 8.150 nan 0.000 0.400 82 V N 3.748 123.603 119.914 -0.098 0.000 2.472 82 V HA 0.514 4.631 4.120 -0.005 0.000 0.290 82 V C -0.393 175.557 176.094 -0.240 0.000 1.037 82 V CA -0.412 61.848 62.300 -0.066 0.000 0.908 82 V CB 1.489 33.280 31.823 -0.053 0.000 0.985 82 V HN 0.897 nan 8.190 nan 0.000 0.454 83 H N 2.663 121.729 119.070 -0.008 0.000 2.679 83 H HA 0.441 4.994 4.556 -0.005 0.000 0.360 83 H C -0.679 174.637 175.328 -0.020 0.000 1.105 83 H CA -0.628 55.411 56.048 -0.015 0.000 1.196 83 H CB 2.320 32.074 29.762 -0.013 0.000 1.636 83 H HN 0.669 nan 8.280 nan 0.000 0.531 84 E N 1.687 121.922 120.200 0.057 0.000 2.349 84 E HA 0.245 4.592 4.350 -0.005 0.000 0.265 84 E C -0.320 176.271 176.600 -0.015 0.000 1.064 84 E CA -0.724 55.670 56.400 -0.009 0.000 0.886 84 E CB 1.966 31.645 29.700 -0.035 0.000 1.036 84 E HN 0.155 nan 8.360 nan 0.000 0.413 85 V N 2.491 122.342 119.914 -0.105 0.000 2.407 85 V HA 0.012 4.129 4.120 -0.005 0.000 0.278 85 V C 1.188 177.220 176.094 -0.104 0.000 1.037 85 V CA 0.058 62.289 62.300 -0.115 0.000 0.900 85 V CB 1.243 32.919 31.823 -0.245 0.000 0.983 85 V HN 0.825 nan 8.190 nan 0.000 0.459 86 E N 4.087 124.245 120.200 -0.070 0.000 2.075 86 E HA 0.074 4.421 4.350 -0.005 0.000 0.190 86 E C -0.088 176.474 176.600 -0.063 0.000 0.969 86 E CA 0.674 57.033 56.400 -0.068 0.000 0.815 86 E CB 0.699 30.358 29.700 -0.070 0.000 0.776 86 E HN 0.543 nan 8.360 nan 0.000 0.457 87 V N 1.548 121.432 119.914 -0.050 0.000 2.760 87 V HA 0.329 4.446 4.120 -0.005 0.000 0.309 87 V C -0.725 175.379 176.094 0.017 0.000 1.077 87 V CA -1.017 61.271 62.300 -0.020 0.000 0.910 87 V CB 1.923 33.742 31.823 -0.008 0.000 1.008 87 V HN -0.066 nan 8.190 nan 0.000 0.424 88 V N 5.600 125.532 119.914 0.030 0.000 2.347 88 V HA 0.492 4.609 4.120 -0.005 0.000 0.280 88 V C -0.220 175.924 176.094 0.083 0.000 1.021 88 V CA -0.234 62.112 62.300 0.077 0.000 0.847 88 V CB 1.439 33.310 31.823 0.080 0.000 0.990 88 V HN 0.719 nan 8.190 nan 0.000 0.444 89 I N 5.488 126.129 120.570 0.119 0.000 2.337 89 I HA 0.404 4.571 4.170 -0.005 0.000 0.285 89 I C 0.199 176.467 176.117 0.252 0.000 1.041 89 I CA -0.182 61.199 61.300 0.135 0.000 1.199 89 I CB 0.849 38.882 38.000 0.054 0.000 1.370 89 I HN 0.489 nan 8.210 nan 0.000 0.470 90 K N 4.870 125.402 120.400 0.220 0.000 2.130 90 K HA 0.270 4.587 4.320 -0.005 0.000 0.268 90 K C -0.088 176.697 176.600 0.308 0.000 0.983 90 K CA -0.709 55.705 56.287 0.211 0.000 0.893 90 K CB 0.923 33.485 32.500 0.103 0.000 1.066 90 K HN 0.468 nan 8.250 nan 0.000 0.450 91 H N 3.294 122.418 119.070 0.090 0.000 2.886 91 H HA -0.039 4.513 4.556 -0.006 0.000 0.329 91 H C 0.621 175.992 175.328 0.071 0.000 1.044 91 H CA 0.579 56.599 56.048 -0.047 0.000 1.456 91 H CB 0.960 30.411 29.762 -0.518 0.000 1.464 91 H HN 0.726 nan 8.280 nan 0.000 0.573 92 N N 4.457 123.205 118.700 0.081 0.000 2.309 92 N HA -0.136 4.601 4.740 -0.005 0.000 0.182 92 N C 1.089 176.670 175.510 0.118 0.000 1.018 92 N CA 0.948 54.067 53.050 0.117 0.000 0.876 92 N CB -0.166 38.353 38.487 0.053 0.000 0.972 92 N HN 0.518 nan 8.380 nan 0.000 0.434 93 R N -0.941 119.643 120.500 0.141 0.000 2.313 93 R HA 0.123 4.460 4.340 -0.005 0.000 0.199 93 R C -0.192 176.002 176.300 -0.177 0.000 0.958 93 R CA -0.428 55.501 56.100 -0.285 0.000 1.047 93 R CB -0.405 29.244 30.300 -1.085 0.000 0.955 93 R HN 0.205 nan 8.270 nan 0.000 0.481 94 F N 1.445 121.390 119.950 -0.007 0.000 2.595 94 F HA -0.001 4.525 4.527 -0.002 0.000 0.359 94 F C 0.291 176.132 175.800 0.068 0.000 1.147 94 F CA 0.569 58.616 58.000 0.079 0.000 1.341 94 F CB 0.819 39.872 39.000 0.089 0.000 1.104 94 F HN -0.243 nan 8.300 nan 0.000 0.603 95 T N 5.624 119.546 114.554 -1.052 0.000 3.172 95 T HA 0.251 4.598 4.350 -0.005 0.000 0.320 95 T C 0.308 174.443 174.700 -0.942 0.000 1.085 95 T CA -0.794 60.798 62.100 -0.847 0.000 1.052 95 T CB 1.101 69.791 68.868 -0.295 0.000 1.107 95 T HN 0.795 nan 8.240 nan 0.000 0.458 96 K N 2.075 122.049 120.400 -0.710 0.000 2.362 96 K HA -0.040 4.277 4.320 -0.005 0.000 0.200 96 K C 1.558 178.098 176.600 -0.101 0.000 1.046 96 K CA 0.823 56.957 56.287 -0.255 0.000 0.952 96 K CB 0.237 32.646 32.500 -0.151 0.000 0.753 96 K HN 0.583 nan 8.250 nan 0.000 0.466 97 E N 0.035 120.141 120.200 -0.156 0.000 2.072 97 E HA -0.133 4.214 4.350 -0.005 0.000 0.191 97 E C 1.898 178.415 176.600 -0.139 0.000 0.985 97 E CA 1.800 58.128 56.400 -0.119 0.000 0.801 97 E CB -0.129 29.517 29.700 -0.091 0.000 0.750 97 E HN 0.484 nan 8.360 nan 0.000 0.452 98 T N -5.003 109.480 114.554 -0.117 0.000 2.969 98 T HA 0.113 4.460 4.350 -0.005 0.000 0.258 98 T C 0.733 175.384 174.700 -0.082 0.000 0.962 98 T CA -0.277 61.743 62.100 -0.133 0.000 0.903 98 T CB -0.091 68.762 68.868 -0.024 0.000 1.177 98 T HN 0.224 nan 8.240 nan 0.000 0.511 99 Y N 1.112 121.285 120.300 -0.211 0.000 4.569 99 Y HA -0.196 4.348 4.550 -0.009 0.000 0.237 99 Y C 0.193 176.196 175.900 0.171 0.000 1.090 99 Y CA -0.108 57.998 58.100 0.010 0.000 2.052 99 Y CB -1.740 36.694 38.460 -0.044 0.000 1.621 99 Y HN 0.356 nan 8.280 nan 0.000 0.682 100 D N 0.065 120.594 120.400 0.215 0.000 2.372 100 D HA 0.176 4.813 4.640 -0.005 0.000 0.243 100 D C 0.306 176.820 176.300 0.356 0.000 1.121 100 D CA 0.508 54.635 54.000 0.211 0.000 0.898 100 D CB 0.171 41.092 40.800 0.201 0.000 1.202 100 D HN 0.124 nan 8.370 nan 0.000 0.428 101 F N 0.387 120.413 119.950 0.126 0.000 3.039 101 F HA -0.234 4.289 4.527 -0.006 0.000 0.287 101 F C 0.409 176.178 175.800 -0.052 0.000 0.956 101 F CA 0.294 58.230 58.000 -0.107 0.000 0.971 101 F CB -1.347 37.471 39.000 -0.303 0.000 0.943 101 F HN 0.318 nan 8.300 nan 0.000 0.766 102 D N 2.209 122.694 120.400 0.142 0.000 2.517 102 D HA 0.503 5.140 4.640 -0.005 0.000 0.220 102 D C -0.105 176.103 176.300 -0.153 0.000 1.158 102 D CA 0.286 54.330 54.000 0.074 0.000 0.992 102 D CB 0.095 41.026 40.800 0.218 0.000 1.058 102 D HN 0.446 nan 8.370 nan 0.000 0.516 103 I N 1.085 121.476 120.570 -0.299 0.000 2.743 103 I HA 0.627 4.794 4.170 -0.005 0.000 0.292 103 I C -1.949 174.046 176.117 -0.204 0.000 1.343 103 I CA -0.486 60.625 61.300 -0.316 0.000 1.038 103 I CB 1.595 39.218 38.000 -0.628 0.000 1.311 103 I HN 0.268 nan 8.210 nan 0.000 0.426 104 A N 6.030 128.854 122.820 0.007 0.000 2.572 104 A HA 0.846 5.163 4.320 -0.005 0.000 0.295 104 A C -2.002 175.749 177.584 0.278 0.000 1.072 104 A CA -0.528 51.628 52.037 0.197 0.000 0.691 104 A CB 2.111 21.149 19.000 0.063 0.000 1.291 104 A HN 0.427 nan 8.150 nan 0.000 0.404 105 V N 1.808 121.919 119.914 0.329 0.000 2.604 105 V HA 0.502 4.619 4.120 -0.005 0.000 0.305 105 V C -0.700 175.535 176.094 0.234 0.000 1.043 105 V CA -0.370 62.083 62.300 0.255 0.000 0.888 105 V CB 1.560 33.487 31.823 0.173 0.000 0.995 105 V HN 0.728 nan 8.190 nan 0.000 0.429 106 L N 5.043 126.412 121.223 0.243 0.000 2.296 106 L HA 0.645 4.982 4.340 -0.005 0.000 0.286 106 L C 0.096 177.039 176.870 0.121 0.000 1.023 106 L CA -0.494 54.457 54.840 0.186 0.000 0.812 106 L CB 1.440 43.609 42.059 0.183 0.000 1.223 106 L HN 0.528 nan 8.230 nan 0.000 0.421 107 R N 3.609 124.106 120.500 -0.004 0.000 2.265 107 R HA 0.587 4.924 4.340 -0.005 0.000 0.319 107 R C -0.946 175.267 176.300 -0.144 0.000 1.006 107 R CA -0.587 55.338 56.100 -0.291 0.000 0.880 107 R CB 0.933 31.035 30.300 -0.330 0.000 1.077 107 R HN 0.608 nan 8.270 nan 0.000 0.454 108 L N 4.595 125.755 121.223 -0.104 0.000 2.399 108 L HA 0.260 4.597 4.340 -0.005 0.000 0.266 108 L C 1.417 178.341 176.870 0.090 0.000 1.114 108 L CA -0.435 54.415 54.840 0.017 0.000 0.804 108 L CB 1.305 43.371 42.059 0.011 0.000 1.146 108 L HN 0.662 nan 8.230 nan 0.000 0.451 109 K N 0.107 120.554 120.400 0.078 0.000 2.057 109 K HA -0.052 4.265 4.320 -0.005 0.000 0.206 109 K C 0.588 177.293 176.600 0.176 0.000 1.050 109 K CA 1.285 57.619 56.287 0.079 0.000 0.935 109 K CB -0.059 32.459 32.500 0.031 0.000 0.715 109 K HN 0.801 nan 8.250 nan 0.000 0.439 110 T N -0.159 114.518 114.554 0.205 0.000 2.887 110 T HA 0.377 4.724 4.350 -0.005 0.000 0.288 110 T C -2.897 171.814 174.700 0.019 0.000 1.021 110 T CA -2.524 59.684 62.100 0.178 0.000 1.000 110 T CB 2.314 71.247 68.868 0.108 0.000 1.034 110 T HN -0.196 nan 8.240 nan 0.000 0.467 111 P HA 0.375 nan 4.420 nan 0.000 0.275 111 P C -0.343 176.694 177.300 -0.438 0.000 1.228 111 P CA -0.622 61.988 63.100 -0.817 0.000 0.786 111 P CB 0.650 31.710 31.700 -1.067 0.000 0.927 112 I N 1.683 121.905 120.570 -0.580 0.000 2.496 112 I HA 0.060 4.227 4.170 -0.005 0.000 0.285 112 I C 0.742 176.570 176.117 -0.483 0.000 1.080 112 I CA 0.395 61.427 61.300 -0.447 0.000 1.404 112 I CB 0.216 37.999 38.000 -0.362 0.000 1.403 112 I HN 0.205 nan 8.210 nan 0.000 0.539 113 T N 7.009 121.422 114.554 -0.235 0.000 2.727 113 T HA 0.342 4.689 4.350 -0.005 0.000 0.298 113 T C -0.080 174.562 174.700 -0.098 0.000 0.942 113 T CA -0.435 61.520 62.100 -0.242 0.000 0.997 113 T CB -0.176 68.633 68.868 -0.098 0.000 0.917 113 T HN 0.064 nan 8.240 nan 0.000 0.487 114 F N 4.060 123.992 119.950 -0.029 0.000 2.506 114 F HA 0.497 5.020 4.527 -0.006 0.000 0.351 114 F C 1.334 177.125 175.800 -0.015 0.000 1.136 114 F CA -0.762 57.226 58.000 -0.019 0.000 1.298 114 F CB 0.255 39.249 39.000 -0.010 0.000 1.145 114 F HN 0.627 nan 8.300 nan 0.000 0.593 115 R N 0.763 121.372 120.500 0.182 0.000 3.091 115 R HA 0.532 4.869 4.340 -0.005 0.000 0.266 115 R C -1.331 174.989 176.300 0.034 0.000 0.981 115 R CA -1.248 54.901 56.100 0.082 0.000 0.845 115 R CB 0.547 30.880 30.300 0.055 0.000 1.498 115 R HN 0.360 nan 8.270 nan 0.000 0.437 116 M N 2.529 122.134 119.600 0.007 0.000 2.251 116 M HA 0.155 4.632 4.480 -0.005 0.000 0.343 116 M C -0.161 176.115 176.300 -0.040 0.000 1.245 116 M CA 1.002 56.287 55.300 -0.025 0.000 1.061 116 M CB -0.341 32.246 32.600 -0.023 0.000 1.723 116 M HN 0.715 nan 8.290 nan 0.000 0.449 117 N N 1.580 120.226 118.700 -0.090 0.000 2.778 117 N HA -0.151 4.586 4.740 -0.005 0.000 0.249 117 N C -1.290 174.161 175.510 -0.098 0.000 1.069 117 N CA 1.063 54.040 53.050 -0.121 0.000 0.831 117 N CB -1.410 37.028 38.487 -0.081 0.000 1.142 117 N HN 0.476 nan 8.380 nan 0.000 0.573 118 V N -0.250 119.632 119.914 -0.053 0.000 2.498 118 V HA 0.814 4.931 4.120 -0.005 0.000 0.283 118 V C -0.129 175.970 176.094 0.008 0.000 1.015 118 V CA -0.266 62.048 62.300 0.023 0.000 0.867 118 V CB 1.645 33.540 31.823 0.121 0.000 1.025 118 V HN 0.383 nan 8.190 nan 0.000 0.441 119 A N 6.576 129.321 122.820 -0.125 0.000 2.612 119 A HA 1.037 5.354 4.320 -0.005 0.000 0.293 119 A C -3.283 174.173 177.584 -0.214 0.000 1.075 119 A CA -1.368 50.435 52.037 -0.389 0.000 0.680 119 A CB 2.526 21.378 19.000 -0.248 0.000 1.279 119 A HN 0.451 nan 8.150 nan 0.000 0.411 120 P HA 0.543 nan 4.420 nan 0.000 0.279 120 P C -0.295 177.055 177.300 0.083 0.000 1.252 120 P CA -0.077 62.989 63.100 -0.057 0.000 0.811 120 P CB 1.546 33.169 31.700 -0.128 0.000 1.035 121 A N 1.359 124.191 122.820 0.019 0.000 2.302 121 A HA 0.429 4.746 4.320 -0.005 0.000 0.285 121 A C 0.101 177.570 177.584 -0.192 0.000 1.105 121 A CA -0.411 51.432 52.037 -0.324 0.000 0.816 121 A CB -0.078 18.602 19.000 -0.533 0.000 1.067 121 A HN 0.626 nan 8.150 nan 0.000 0.489 122 C N 1.524 120.657 119.300 -0.279 0.000 2.536 122 C HA 0.465 4.922 4.460 -0.005 0.000 0.396 122 C C 0.962 176.006 174.990 0.091 0.000 1.279 122 C CA -0.379 58.562 59.018 -0.129 0.000 2.148 122 C CB -0.890 26.651 27.740 -0.332 0.000 2.584 122 C HN 0.745 nan 8.230 nan 0.000 0.579 123 L N 1.488 122.803 121.223 0.153 0.000 2.567 123 L HA 0.408 4.745 4.340 -0.005 0.000 0.238 123 L C 0.536 177.578 176.870 0.287 0.000 1.168 123 L CA -0.335 54.626 54.840 0.202 0.000 0.817 123 L CB 0.364 42.507 42.059 0.140 0.000 1.409 123 L HN 0.656 nan 8.230 nan 0.000 0.502 124 E N -0.321 119.926 120.200 0.080 0.000 2.191 124 E HA 0.210 4.557 4.350 -0.005 0.000 0.274 124 E C 0.190 176.834 176.600 0.072 0.000 0.948 124 E CA -0.558 55.878 56.400 0.060 0.000 0.802 124 E CB 2.327 32.035 29.700 0.014 0.000 1.137 124 E HN 0.357 nan 8.360 nan 0.000 0.397 125 R N 2.257 122.782 120.500 0.041 0.000 2.088 125 R HA -0.210 4.127 4.340 -0.005 0.000 0.232 125 R C 0.863 177.151 176.300 -0.021 0.000 1.136 125 R CA 2.233 58.338 56.100 0.007 0.000 0.926 125 R CB -0.074 30.226 30.300 0.001 0.000 0.837 125 R HN 0.548 nan 8.270 nan 0.000 0.429 126 D N -0.469 119.928 120.400 -0.005 0.000 2.104 126 D HA -0.210 4.427 4.640 -0.005 0.000 0.194 126 D C 1.459 177.741 176.300 -0.030 0.000 0.994 126 D CA 1.308 55.292 54.000 -0.026 0.000 0.830 126 D CB -0.636 40.158 40.800 -0.009 0.000 0.959 126 D HN 0.419 nan 8.370 nan 0.000 0.452 127 W N 1.929 123.123 121.300 -0.177 0.000 2.338 127 W HA -0.161 4.496 4.660 -0.005 0.000 0.304 127 W C 2.401 178.740 176.519 -0.300 0.000 1.212 127 W CA 2.443 59.642 57.345 -0.244 0.000 1.264 127 W CB -0.375 28.919 29.460 -0.276 0.000 1.142 127 W HN -0.021 nan 8.180 nan 0.000 0.512 128 A N 0.231 122.912 122.820 -0.231 0.000 1.908 128 A HA -0.248 4.069 4.320 -0.005 0.000 0.218 128 A C 1.843 179.148 177.584 -0.464 0.000 1.181 128 A CA 2.022 53.792 52.037 -0.445 0.000 0.627 128 A CB -0.860 18.029 19.000 -0.184 0.000 0.818 128 A HN 0.507 nan 8.150 nan 0.000 0.445 129 E N 0.357 120.359 120.200 -0.330 0.000 2.072 129 E HA -0.092 4.255 4.350 -0.005 0.000 0.191 129 E C 1.452 177.837 176.600 -0.357 0.000 0.985 129 E CA 1.184 57.392 56.400 -0.321 0.000 0.801 129 E CB -0.174 29.395 29.700 -0.219 0.000 0.750 129 E HN 0.699 nan 8.360 nan 0.000 0.452 130 S N 0.423 115.913 115.700 -0.351 0.000 2.871 130 S HA 0.145 4.612 4.470 -0.005 0.000 0.254 130 S C 0.942 175.286 174.600 -0.427 0.000 1.088 130 S CA -0.099 57.904 58.200 -0.329 0.000 1.166 130 S CB -0.415 62.644 63.200 -0.234 0.000 0.826 130 S HN 0.238 nan 8.310 nan 0.000 0.471 131 M N 0.092 119.299 119.600 -0.654 0.000 2.785 131 M HA -0.254 4.223 4.480 -0.005 0.000 0.151 131 M C 1.257 176.940 176.300 -1.029 0.000 0.687 131 M CA 1.710 56.368 55.300 -1.071 0.000 0.550 131 M CB -2.243 29.842 32.600 -0.858 0.000 2.023 131 M HN 0.762 nan 8.290 nan 0.000 0.337 132 T N -3.261 110.921 114.554 -0.620 0.000 3.054 132 T HA 0.204 4.551 4.350 -0.005 0.000 0.255 132 T C 0.675 175.211 174.700 -0.273 0.000 1.035 132 T CA -0.334 61.520 62.100 -0.410 0.000 0.941 132 T CB 0.333 69.020 68.868 -0.301 0.000 1.026 132 T HN 0.308 nan 8.240 nan 0.000 0.533 133 Q N 1.446 121.095 119.800 -0.251 0.000 2.471 133 Q HA 0.316 4.653 4.340 -0.005 0.000 0.223 133 Q C 1.016 177.054 176.000 0.064 0.000 1.045 133 Q CA -0.036 55.738 55.803 -0.049 0.000 0.956 133 Q CB 1.052 29.811 28.738 0.036 0.000 1.249 133 Q HN 0.340 nan 8.270 nan 0.000 0.549 134 K N 0.027 120.477 120.400 0.082 0.000 2.057 134 K HA -0.068 4.249 4.320 -0.005 0.000 0.206 134 K C 0.960 177.663 176.600 0.171 0.000 1.050 134 K CA 1.450 57.799 56.287 0.102 0.000 0.935 134 K CB 0.103 32.636 32.500 0.054 0.000 0.715 134 K HN 0.793 nan 8.250 nan 0.000 0.439 135 T N -2.743 111.905 114.554 0.157 0.000 2.864 135 T HA 0.630 4.977 4.350 -0.005 0.000 0.299 135 T C -0.120 174.574 174.700 -0.010 0.000 1.166 135 T CA -0.919 61.210 62.100 0.048 0.000 1.007 135 T CB 2.258 71.131 68.868 0.009 0.000 1.219 135 T HN 0.118 nan 8.240 nan 0.000 0.506 136 G N -0.179 108.475 108.800 -0.244 0.000 2.788 136 G HA2 0.757 4.714 3.960 -0.005 0.000 0.293 136 G HA3 0.757 4.714 3.960 -0.005 0.000 0.293 136 G C -1.354 173.342 174.900 -0.340 0.000 1.305 136 G CA -1.186 43.696 45.100 -0.362 0.000 1.005 136 G HN 0.907 nan 8.290 nan 0.000 0.496 137 I N 0.192 120.534 120.570 -0.381 0.000 2.465 137 I HA 0.444 4.611 4.170 -0.005 0.000 0.291 137 I C -0.550 175.448 176.117 -0.198 0.000 1.014 137 I CA -1.003 60.193 61.300 -0.174 0.000 1.093 137 I CB 2.058 40.070 38.000 0.020 0.000 1.267 137 I HN 0.271 nan 8.210 nan 0.000 0.431 138 V N 5.765 125.641 119.914 -0.064 0.000 2.769 138 V HA 0.817 4.934 4.120 -0.005 0.000 0.312 138 V C -0.348 175.783 176.094 0.061 0.000 1.058 138 V CA 0.001 62.338 62.300 0.061 0.000 0.952 138 V CB 2.190 34.143 31.823 0.217 0.000 1.019 138 V HN 0.911 nan 8.190 nan 0.000 0.445 139 S N 3.534 119.281 115.700 0.078 0.000 2.579 139 S HA 1.022 5.489 4.470 -0.005 0.000 0.272 139 S C -0.457 174.142 174.600 -0.002 0.000 1.141 139 S CA -0.096 58.112 58.200 0.013 0.000 0.843 139 S CB 1.744 64.940 63.200 -0.005 0.000 1.122 139 S HN 2.027 nan 8.310 nan 0.000 0.468 140 G N -0.141 108.601 108.800 -0.096 0.000 2.313 140 G HA2 0.453 4.409 3.960 -0.005 0.000 0.296 140 G HA3 0.453 4.409 3.960 -0.005 0.000 0.296 140 G C -1.261 173.516 174.900 -0.206 0.000 1.356 140 G CA -0.810 44.234 45.100 -0.093 0.000 0.833 140 G HN 0.572 nan 8.290 nan 0.000 0.552 141 F N 1.497 121.443 119.950 -0.006 0.000 2.639 141 F HA 0.403 4.927 4.527 -0.006 0.000 0.300 141 F C 1.791 177.587 175.800 -0.007 0.000 1.109 141 F CA 0.272 58.266 58.000 -0.010 0.000 1.335 141 F CB 0.747 39.737 39.000 -0.018 0.000 1.014 141 F HN 0.644 nan 8.300 nan 0.000 0.537 142 G N 0.263 109.141 108.800 0.132 0.000 2.570 142 G HA2 0.241 4.198 3.960 -0.005 0.000 0.276 142 G HA3 0.241 4.198 3.960 -0.005 0.000 0.276 142 G C 0.048 174.978 174.900 0.050 0.000 1.346 142 G CA -0.780 44.372 45.100 0.087 0.000 1.034 142 G HN 0.125 nan 8.290 nan 0.000 0.512 143 R N -1.039 119.474 120.500 0.021 0.000 2.638 143 R HA 0.077 4.414 4.340 -0.005 0.000 0.268 143 R C 1.494 177.773 176.300 -0.034 0.000 1.006 143 R CA 0.842 56.922 56.100 -0.033 0.000 1.088 143 R CB 0.235 30.502 30.300 -0.055 0.000 0.950 143 R HN 0.639 nan 8.270 nan 0.000 0.419 144 T N -0.842 113.663 114.554 -0.082 0.000 3.081 144 T HA 0.041 4.388 4.350 -0.005 0.000 0.250 144 T C 0.484 175.239 174.700 0.093 0.000 1.100 144 T CA 0.183 62.283 62.100 0.001 0.000 1.038 144 T CB -0.360 68.529 68.868 0.035 0.000 0.962 144 T HN 0.816 nan 8.240 nan 0.000 0.516 148 K N 0.810 121.269 120.400 0.099 0.000 2.455 148 K HA 0.310 4.627 4.320 -0.005 0.000 0.206 148 K C 0.391 176.990 176.600 -0.002 0.000 1.027 148 K CA 0.196 56.522 56.287 0.066 0.000 1.113 148 K CB 1.652 34.213 32.500 0.102 0.000 0.850 148 K HN 0.086 nan 8.250 nan 0.000 0.503 149 G N 0.619 109.248 108.800 -0.285 0.000 2.532 149 G HA2 0.285 4.242 3.960 -0.005 0.000 0.291 149 G HA3 0.285 4.242 3.960 -0.005 0.000 0.291 149 G C -0.649 174.101 174.900 -0.250 0.000 1.349 149 G CA -0.485 44.291 45.100 -0.540 0.000 1.038 149 G HN 0.081 nan 8.290 nan 0.000 0.518 150 R N -0.933 119.454 120.500 -0.188 0.000 2.608 150 R HA 0.278 4.615 4.340 -0.005 0.000 0.255 150 R C 0.173 176.435 176.300 -0.064 0.000 1.086 150 R CA -0.473 55.580 56.100 -0.078 0.000 1.125 150 R CB 0.694 30.979 30.300 -0.025 0.000 1.193 150 R HN 0.582 nan 8.270 nan 0.000 0.553 151 Q N 0.292 120.087 119.800 -0.009 0.000 2.421 151 Q HA 0.051 4.388 4.340 -0.005 0.000 0.255 151 Q C -0.407 175.623 176.000 0.050 0.000 1.013 151 Q CA 0.224 56.044 55.803 0.028 0.000 0.895 151 Q CB 1.180 29.949 28.738 0.053 0.000 1.271 151 Q HN 0.381 nan 8.270 nan 0.000 0.460 152 S N -0.010 115.743 115.700 0.089 0.000 2.548 152 S HA 0.079 4.546 4.470 -0.005 0.000 0.277 152 S C 0.980 175.696 174.600 0.194 0.000 1.315 152 S CA -0.312 57.955 58.200 0.111 0.000 1.050 152 S CB 0.615 63.865 63.200 0.084 0.000 0.918 152 S HN 0.707 nan 8.310 nan 0.000 0.497 153 T N 2.393 117.037 114.554 0.149 0.000 3.081 153 T HA 0.284 4.631 4.350 -0.005 0.000 0.250 153 T C 0.522 175.374 174.700 0.254 0.000 1.100 153 T CA -0.042 62.159 62.100 0.168 0.000 1.038 153 T CB 0.017 68.936 68.868 0.086 0.000 0.962 153 T HN 0.376 nan 8.240 nan 0.000 0.516 154 R N 1.078 121.693 120.500 0.191 0.000 2.514 154 R HA 0.496 4.832 4.340 -0.005 0.000 0.301 154 R C -0.879 175.337 176.300 -0.140 0.000 0.962 154 R CA -1.193 54.963 56.100 0.094 0.000 0.882 154 R CB 1.682 31.993 30.300 0.019 0.000 1.143 154 R HN 0.211 nan 8.270 nan 0.000 0.452 155 L N 3.030 123.993 121.223 -0.434 0.000 2.462 155 L HA 0.125 4.462 4.340 -0.005 0.000 0.272 155 L C -0.251 176.371 176.870 -0.412 0.000 1.166 155 L CA 0.951 55.256 54.840 -0.890 0.000 0.880 155 L CB 0.084 41.651 42.059 -0.820 0.000 1.142 155 L HN 0.421 nan 8.230 nan 0.000 0.473 156 K N 6.227 126.421 120.400 -0.343 0.000 2.281 156 K HA 0.734 5.051 4.320 -0.005 0.000 0.242 156 K C -0.706 175.812 176.600 -0.137 0.000 0.971 156 K CA -0.745 55.436 56.287 -0.177 0.000 0.834 156 K CB 2.028 34.465 32.500 -0.105 0.000 1.181 156 K HN 0.735 nan 8.250 nan 0.000 0.435 157 M N 0.544 120.094 119.600 -0.083 0.000 2.658 157 M HA 0.714 5.191 4.480 -0.005 0.000 0.295 157 M C -1.656 174.634 176.300 -0.016 0.000 1.248 157 M CA -1.260 54.014 55.300 -0.044 0.000 0.843 157 M CB 1.962 34.536 32.600 -0.043 0.000 1.749 157 M HN 0.479 nan 8.290 nan 0.000 0.464 158 L N 0.754 121.978 121.223 0.002 0.000 2.526 158 L HA 0.488 4.825 4.340 -0.005 0.000 0.263 158 L C -1.441 175.432 176.870 0.005 0.000 0.943 158 L CA 0.017 54.863 54.840 0.011 0.000 0.859 158 L CB 2.645 44.720 42.059 0.026 0.000 1.313 158 L HN 0.883 nan 8.230 nan 0.000 0.406 159 E N 3.618 123.822 120.200 0.006 0.000 2.324 159 E HA 0.453 4.800 4.350 -0.005 0.000 0.271 159 E C -0.809 175.786 176.600 -0.007 0.000 1.028 159 E CA -0.224 56.172 56.400 -0.007 0.000 0.890 159 E CB 1.318 31.024 29.700 0.009 0.000 1.004 159 E HN 0.502 nan 8.360 nan 0.000 0.431 160 V N 1.601 121.489 119.914 -0.044 0.000 2.487 160 V HA 0.466 4.583 4.120 -0.005 0.000 0.298 160 V C -2.640 173.415 176.094 -0.066 0.000 1.028 160 V CA -3.070 59.216 62.300 -0.024 0.000 0.860 160 V CB 1.368 33.197 31.823 0.011 0.000 0.991 160 V HN 0.436 nan 8.190 nan 0.000 0.427 161 P HA 0.276 nan 4.420 nan 0.000 0.271 161 P C -0.927 176.366 177.300 -0.012 0.000 1.218 161 P CA 0.098 63.204 63.100 0.010 0.000 0.780 161 P CB 0.173 31.906 31.700 0.055 0.000 0.901 162 Y N 0.689 121.001 120.300 0.019 0.000 2.497 162 Y HA 0.178 4.724 4.550 -0.006 0.000 0.334 162 Y C 0.790 176.660 175.900 -0.049 0.000 1.199 162 Y CA 0.470 58.566 58.100 -0.006 0.000 1.425 162 Y CB 0.332 38.751 38.460 -0.069 0.000 1.291 162 Y HN 0.054 nan 8.280 nan 0.000 0.562 163 V N 4.044 124.001 119.914 0.071 0.000 2.459 163 V HA 0.072 4.189 4.120 -0.005 0.000 0.295 163 V C -0.018 176.019 176.094 -0.095 0.000 1.029 163 V CA -1.427 60.796 62.300 -0.128 0.000 0.874 163 V CB 1.578 33.106 31.823 -0.492 0.000 0.985 163 V HN 0.750 nan 8.190 nan 0.000 0.438 164 D N 3.686 124.027 120.400 -0.098 0.000 2.586 164 D HA -0.073 4.564 4.640 -0.005 0.000 0.234 164 D C 1.227 177.481 176.300 -0.077 0.000 1.132 164 D CA 0.192 54.150 54.000 -0.071 0.000 0.860 164 D CB 0.775 41.543 40.800 -0.053 0.000 1.159 164 D HN 0.582 nan 8.370 nan 0.000 0.490 165 R N 3.633 124.105 120.500 -0.047 0.000 2.105 165 R HA -0.232 4.105 4.340 -0.005 0.000 0.239 165 R C 1.873 178.165 176.300 -0.015 0.000 1.135 165 R CA 1.829 57.914 56.100 -0.025 0.000 0.967 165 R CB -0.099 30.190 30.300 -0.017 0.000 0.861 165 R HN 0.517 nan 8.270 nan 0.000 0.442 166 N N -0.295 118.396 118.700 -0.014 0.000 2.058 166 N HA -0.122 4.615 4.740 -0.005 0.000 0.191 166 N C 1.525 177.044 175.510 0.014 0.000 1.037 166 N CA 2.145 55.197 53.050 0.002 0.000 0.848 166 N CB -0.147 38.341 38.487 0.001 0.000 1.021 166 N HN 0.055 nan 8.380 nan 0.000 0.422 167 S N -0.646 115.055 115.700 0.002 0.000 2.374 167 S HA -0.209 4.258 4.470 -0.005 0.000 0.227 167 S C 2.271 176.908 174.600 0.062 0.000 1.037 167 S CA 1.207 59.427 58.200 0.033 0.000 1.024 167 S CB -0.882 62.324 63.200 0.010 0.000 0.861 167 S HN 0.632 nan 8.310 nan 0.000 0.456 168 c N 2.017 120.598 118.600 -0.032 0.000 2.429 168 c HA -0.043 4.524 4.570 -0.005 0.000 0.277 168 c C 2.495 176.647 174.090 0.104 0.000 1.262 168 c CA 0.909 57.242 56.329 0.008 0.000 1.733 168 c CB -1.114 41.346 42.510 -0.083 0.000 2.010 168 c HN 0.542 nan 8.230 nan 0.000 0.483 169 K N 0.171 120.614 120.400 0.072 0.000 2.097 169 K HA -0.078 4.238 4.320 -0.005 0.000 0.206 169 K C 1.884 178.540 176.600 0.093 0.000 1.049 169 K CA 1.276 57.615 56.287 0.087 0.000 0.933 169 K CB -0.257 32.280 32.500 0.062 0.000 0.717 169 K HN 0.534 nan 8.250 nan 0.000 0.442 170 L N 0.976 122.249 121.223 0.085 0.000 2.083 170 L HA -0.183 4.154 4.340 -0.005 0.000 0.209 170 L C 2.597 179.526 176.870 0.098 0.000 1.083 170 L CA 1.431 56.319 54.840 0.079 0.000 0.752 170 L CB -0.581 41.520 42.059 0.070 0.000 0.899 170 L HN 0.272 nan 8.230 nan 0.000 0.433 171 S N -2.002 113.787 115.700 0.148 0.000 2.453 171 S HA -0.066 4.401 4.470 -0.005 0.000 0.231 171 S C 1.185 175.870 174.600 0.143 0.000 1.005 171 S CA 0.242 58.534 58.200 0.153 0.000 0.949 171 S CB -0.157 63.199 63.200 0.259 0.000 0.774 171 S HN 0.259 nan 8.310 nan 0.000 0.510 172 S N 0.512 116.314 115.700 0.169 0.000 2.525 172 S HA 0.470 4.937 4.470 -0.005 0.000 0.278 172 S C 0.681 175.375 174.600 0.157 0.000 1.234 172 S CA -0.684 57.648 58.200 0.220 0.000 1.058 172 S CB 1.171 64.550 63.200 0.298 0.000 0.983 172 S HN 0.378 nan 8.310 nan 0.000 0.495 173 S N 3.403 119.198 115.700 0.158 0.000 2.593 173 S HA 0.283 4.750 4.470 -0.005 0.000 0.217 173 S C -0.537 173.839 174.600 -0.373 0.000 0.966 173 S CA 0.117 58.251 58.200 -0.110 0.000 0.914 173 S CB -0.201 62.884 63.200 -0.192 0.000 0.776 173 S HN 0.635 nan 8.310 nan 0.000 0.523 174 F N 0.341 120.335 119.950 0.074 0.000 2.563 174 F HA 0.484 5.005 4.527 -0.010 0.000 0.316 174 F C -0.009 175.857 175.800 0.109 0.000 1.076 174 F CA -1.514 56.486 58.000 -0.000 0.000 0.921 174 F CB 0.854 39.721 39.000 -0.223 0.000 1.209 174 F HN -0.100 nan 8.300 nan 0.000 0.462 175 I N 4.406 125.108 120.570 0.220 0.000 2.752 175 I HA 0.032 4.199 4.170 -0.005 0.000 0.289 175 I C -0.678 175.609 176.117 0.284 0.000 1.197 175 I CA 0.120 61.532 61.300 0.187 0.000 1.432 175 I CB 0.152 38.215 38.000 0.106 0.000 1.359 175 I HN 0.271 nan 8.210 nan 0.000 0.571 176 I N 7.821 128.534 120.570 0.238 0.000 2.307 176 I HA 0.143 4.310 4.170 -0.005 0.000 0.287 176 I C 0.831 177.032 176.117 0.140 0.000 1.054 176 I CA -0.293 61.143 61.300 0.226 0.000 1.218 176 I CB 0.294 38.389 38.000 0.158 0.000 1.398 176 I HN 0.563 nan 8.210 nan 0.000 0.475 177 T N 2.863 117.498 114.554 0.135 0.000 2.754 177 T HA 0.095 4.442 4.350 -0.005 0.000 0.286 177 T C 1.279 175.995 174.700 0.026 0.000 0.997 177 T CA -0.472 61.667 62.100 0.065 0.000 0.982 177 T CB 1.000 69.890 68.868 0.036 0.000 1.027 177 T HN 0.622 nan 8.240 nan 0.000 0.529 178 Q N 0.786 120.573 119.800 -0.022 0.000 2.439 178 Q HA -0.125 4.212 4.340 -0.005 0.000 0.211 178 Q C 0.508 176.454 176.000 -0.090 0.000 0.978 178 Q CA 1.244 57.016 55.803 -0.051 0.000 0.897 178 Q CB -0.481 28.215 28.738 -0.069 0.000 0.956 178 Q HN 0.663 nan 8.270 nan 0.000 0.483 179 N N 0.118 118.750 118.700 -0.114 0.000 2.276 179 N HA 0.262 4.999 4.740 -0.005 0.000 0.212 179 N C -0.214 175.333 175.510 0.061 0.000 1.127 179 N CA 0.262 53.242 53.050 -0.118 0.000 0.834 179 N CB 0.402 38.734 38.487 -0.258 0.000 1.014 179 N HN 0.336 nan 8.380 nan 0.000 0.491 180 M N -0.012 119.636 119.600 0.080 0.000 2.593 180 M HA 0.476 4.953 4.480 -0.005 0.000 0.290 180 M C -1.249 175.145 176.300 0.156 0.000 1.244 180 M CA -1.036 54.319 55.300 0.091 0.000 0.857 180 M CB 2.692 35.337 32.600 0.075 0.000 1.738 180 M HN -0.046 nan 8.290 nan 0.000 0.461 181 F N -0.983 118.967 119.950 0.001 0.000 2.662 181 F HA 0.892 5.416 4.527 -0.004 0.000 0.312 181 F C -1.724 174.072 175.800 -0.007 0.000 1.113 181 F CA -1.202 56.789 58.000 -0.016 0.000 0.951 181 F CB 0.962 39.952 39.000 -0.016 0.000 1.344 181 F HN 0.584 nan 8.300 nan 0.000 0.462 182 c N 1.931 120.610 118.600 0.132 0.000 2.493 182 c HA 1.025 5.592 4.570 -0.005 0.000 0.326 182 c C 0.000 174.150 174.090 0.100 0.000 1.200 182 c CA -0.246 56.087 56.329 0.007 0.000 1.739 182 c CB 0.601 43.056 42.510 -0.092 0.000 2.300 182 c HN 1.169 nan 8.230 nan 0.000 0.500 183 A N 1.336 124.217 122.820 0.102 0.000 2.594 183 A HA 0.996 5.313 4.320 -0.005 0.000 0.295 183 A C -0.147 177.551 177.584 0.189 0.000 1.071 183 A CA 0.387 52.465 52.037 0.068 0.000 0.685 183 A CB 1.168 20.082 19.000 -0.143 0.000 1.285 183 A HN 2.477 nan 8.150 nan 0.000 0.405 184 G N -0.307 108.587 108.800 0.157 0.000 2.250 184 G HA2 0.320 4.277 3.960 -0.005 0.000 0.196 184 G HA3 0.320 4.277 3.960 -0.005 0.000 0.196 184 G C 1.086 176.138 174.900 0.254 0.000 1.308 184 G CA 0.770 45.996 45.100 0.209 0.000 1.207 184 G HN 2.242 nan 8.290 nan 0.000 0.505 185 T N -0.381 114.153 114.554 -0.033 0.000 2.814 185 T HA -0.242 4.105 4.350 -0.005 0.000 0.264 185 T C 1.294 175.988 174.700 -0.010 0.000 1.050 185 T CA 2.388 64.471 62.100 -0.029 0.000 1.147 185 T CB -0.429 68.430 68.868 -0.015 0.000 0.833 185 T HN 0.781 nan 8.240 nan 0.000 0.498 186 K N 1.405 121.809 120.400 0.008 0.000 2.561 186 K HA -0.065 4.252 4.320 -0.005 0.000 0.280 186 K C 0.222 176.830 176.600 0.013 0.000 0.975 186 K CA 0.118 56.414 56.287 0.015 0.000 1.024 186 K CB 0.277 32.793 32.500 0.027 0.000 0.883 186 K HN 0.211 nan 8.250 nan 0.000 0.496 187 Q N 3.744 123.551 119.800 0.013 0.000 3.247 187 Q HA 0.093 4.430 4.340 -0.005 0.000 0.326 187 Q C -1.015 175.001 176.000 0.026 0.000 1.402 187 Q CA 0.558 56.370 55.803 0.015 0.000 0.994 187 Q CB 0.122 28.866 28.738 0.010 0.000 1.647 187 Q HN 0.483 nan 8.270 nan 0.000 0.523 188 E N 0.744 120.963 120.200 0.032 0.000 2.278 188 E HA 0.408 4.755 4.350 -0.005 0.000 0.272 188 E C -1.367 175.264 176.600 0.052 0.000 0.890 188 E CA -0.409 56.015 56.400 0.041 0.000 0.770 188 E CB 1.726 31.450 29.700 0.040 0.000 1.212 188 E HN 0.064 nan 8.360 nan 0.000 0.415 189 D N 0.618 121.051 120.400 0.056 0.000 2.710 189 D HA 0.490 5.127 4.640 -0.005 0.000 0.276 189 D C -1.270 175.069 176.300 0.064 0.000 1.267 189 D CA -0.332 53.708 54.000 0.067 0.000 0.772 189 D CB 1.682 42.510 40.800 0.046 0.000 1.299 189 D HN 0.432 nan 8.370 nan 0.000 0.421 190 A N -0.104 122.758 122.820 0.070 0.000 2.267 190 A HA 0.709 5.026 4.320 -0.005 0.000 0.271 190 A C 0.126 177.722 177.584 0.021 0.000 1.131 190 A CA -0.021 52.045 52.037 0.049 0.000 0.818 190 A CB 0.469 19.490 19.000 0.035 0.000 1.118 190 A HN 0.683 nan 8.150 nan 0.000 0.501 191 c N -2.296 116.316 118.600 0.020 0.000 3.266 191 c HA 0.497 5.064 4.570 -0.005 0.000 0.369 191 c C -0.381 173.731 174.090 0.036 0.000 1.580 191 c CA -0.492 55.850 56.329 0.022 0.000 1.165 191 c CB 0.652 43.176 42.510 0.024 0.000 1.835 191 c HN 1.061 nan 8.230 nan 0.000 0.433 192 Q N 0.381 120.207 119.800 0.043 0.000 2.349 192 Q HA 0.395 4.731 4.340 -0.005 0.000 0.287 192 Q C 1.139 177.182 176.000 0.072 0.000 1.044 192 Q CA 1.905 57.748 55.803 0.068 0.000 0.918 192 Q CB 0.399 29.173 28.738 0.060 0.000 1.242 192 Q HN 1.695 nan 8.270 nan 0.000 0.405 193 G N 3.526 112.383 108.800 0.095 0.000 2.284 193 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.230 193 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.230 193 G C 0.447 175.389 174.900 0.070 0.000 1.021 193 G CA 0.279 45.431 45.100 0.086 0.000 0.619 193 G HN 0.758 nan 8.290 nan 0.000 0.510 194 D N 1.366 121.806 120.400 0.068 0.000 2.347 194 D HA 0.181 4.818 4.640 -0.005 0.000 0.213 194 D C 1.368 177.698 176.300 0.050 0.000 0.985 194 D CA 0.835 54.871 54.000 0.060 0.000 0.879 194 D CB 0.044 40.876 40.800 0.053 0.000 0.919 194 D HN 0.421 nan 8.370 nan 0.000 0.526 195 S N -0.502 115.234 115.700 0.061 0.000 2.558 195 S HA 0.313 4.780 4.470 -0.005 0.000 0.288 195 S C 1.594 176.175 174.600 -0.032 0.000 1.318 195 S CA 0.582 58.820 58.200 0.064 0.000 1.056 195 S CB 1.099 64.417 63.200 0.196 0.000 0.853 195 S HN 0.443 nan 8.310 nan 0.000 0.505 196 G N 1.863 110.637 108.800 -0.043 0.000 2.225 196 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.254 196 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.254 196 G C 0.441 175.349 174.900 0.014 0.000 0.988 196 G CA -0.029 45.030 45.100 -0.068 0.000 0.625 196 G HN 1.127 nan 8.290 nan 0.000 0.527 197 G N 0.362 109.192 108.800 0.051 0.000 2.621 197 G HA2 0.593 4.550 3.960 -0.005 0.000 0.271 197 G HA3 0.593 4.550 3.960 -0.005 0.000 0.271 197 G C -2.294 172.704 174.900 0.162 0.000 1.236 197 G CA -0.554 44.607 45.100 0.101 0.000 0.958 197 G HN 0.258 nan 8.290 nan 0.000 0.512 198 P HA 0.143 nan 4.420 nan 0.000 0.276 198 P C -0.717 176.728 177.300 0.243 0.000 1.230 198 P CA 0.050 63.277 63.100 0.212 0.000 0.776 198 P CB 0.811 32.658 31.700 0.245 0.000 0.888 199 H N 3.260 122.424 119.070 0.156 0.000 2.646 199 H HA 0.464 5.017 4.556 -0.005 0.000 0.328 199 H C -1.139 174.237 175.328 0.081 0.000 0.998 199 H CA -0.710 55.396 56.048 0.097 0.000 1.225 199 H CB 1.145 30.933 29.762 0.043 0.000 1.457 199 H HN 0.196 nan 8.280 nan 0.000 0.505 200 V N 2.645 122.471 119.914 -0.146 0.000 2.960 200 V HA 0.703 4.820 4.120 -0.005 0.000 0.315 200 V C -0.392 175.681 176.094 -0.036 0.000 1.087 200 V CA -0.747 61.535 62.300 -0.029 0.000 0.982 200 V CB 1.953 33.712 31.823 -0.108 0.000 1.039 200 V HN 0.733 nan 8.190 nan 0.000 0.437 201 T N 2.601 117.221 114.554 0.110 0.000 2.841 201 T HA 0.503 4.850 4.350 -0.005 0.000 0.285 201 T C -0.426 174.346 174.700 0.121 0.000 0.991 201 T CA -0.444 61.730 62.100 0.124 0.000 0.966 201 T CB 1.377 70.353 68.868 0.179 0.000 0.962 201 T HN 0.936 nan 8.240 nan 0.000 0.438 202 R N 2.749 123.232 120.500 -0.028 0.000 2.390 202 R HA 0.549 4.886 4.340 -0.005 0.000 0.291 202 R C -1.461 174.860 176.300 0.035 0.000 1.070 202 R CA -0.404 55.516 56.100 -0.300 0.000 1.014 202 R CB 0.438 30.404 30.300 -0.556 0.000 1.007 202 R HN 0.595 nan 8.270 nan 0.000 0.466 203 F N 4.351 124.288 119.950 -0.022 0.000 2.617 203 F HA 0.245 4.769 4.527 -0.005 0.000 0.325 203 F C -0.630 175.235 175.800 0.108 0.000 1.179 203 F CA -0.659 57.402 58.000 0.101 0.000 0.965 203 F CB 1.103 40.250 39.000 0.246 0.000 1.232 203 F HN 0.700 nan 8.300 nan 0.000 0.461 204 K N 5.656 125.787 120.400 -0.449 0.000 3.278 204 K HA -0.247 4.070 4.320 -0.005 0.000 0.270 204 K C -0.364 176.177 176.600 -0.098 0.000 0.955 204 K CA 1.156 57.275 56.287 -0.280 0.000 0.723 204 K CB -1.065 31.272 32.500 -0.271 0.000 1.382 204 K HN 0.864 nan 8.250 nan 0.000 0.461 205 D N -1.989 118.335 120.400 -0.126 0.000 3.059 205 D HA -0.146 4.491 4.640 -0.005 0.000 0.220 205 D C -0.429 175.843 176.300 -0.047 0.000 1.169 205 D CA 1.977 55.929 54.000 -0.080 0.000 0.902 205 D CB -1.059 39.742 40.800 0.001 0.000 1.116 205 D HN 0.477 nan 8.370 nan 0.000 0.417 206 T N 0.250 114.745 114.554 -0.098 0.000 2.824 206 T HA 0.485 4.832 4.350 -0.005 0.000 0.282 206 T C -0.370 174.142 174.700 -0.313 0.000 0.993 206 T CA -0.495 61.533 62.100 -0.120 0.000 0.967 206 T CB 1.282 70.091 68.868 -0.098 0.000 0.960 206 T HN -0.108 nan 8.240 nan 0.000 0.441 207 Y N 2.033 122.113 120.300 -0.367 0.000 2.335 207 Y HA 0.571 5.118 4.550 -0.005 0.000 0.339 207 Y C -0.360 175.144 175.900 -0.659 0.000 0.987 207 Y CA -1.119 56.735 58.100 -0.411 0.000 1.140 207 Y CB 0.627 38.748 38.460 -0.564 0.000 1.173 207 Y HN 0.542 nan 8.280 nan 0.000 0.486 208 F N 1.681 121.603 119.950 -0.046 0.000 2.443 208 F HA 0.498 5.022 4.527 -0.006 0.000 0.335 208 F C -0.182 175.591 175.800 -0.045 0.000 1.104 208 F CA -1.407 56.574 58.000 -0.031 0.000 1.013 208 F CB 1.151 40.200 39.000 0.082 0.000 1.136 208 F HN 0.057 nan 8.300 nan 0.000 0.470 209 V N 1.997 121.982 119.914 0.120 0.000 2.485 209 V HA 0.081 4.198 4.120 -0.005 0.000 0.287 209 V C 0.675 176.896 176.094 0.211 0.000 1.022 209 V CA 0.619 62.993 62.300 0.123 0.000 1.067 209 V CB 0.287 32.179 31.823 0.116 0.000 0.967 209 V HN 1.049 nan 8.190 nan 0.000 0.479 210 T N 0.429 115.148 114.554 0.275 0.000 2.975 210 T HA 0.491 4.838 4.350 -0.005 0.000 0.261 210 T C 0.602 175.520 174.700 0.363 0.000 0.984 210 T CA 0.398 62.669 62.100 0.285 0.000 0.911 210 T CB 0.798 69.848 68.868 0.302 0.000 1.127 210 T HN 1.044 nan 8.240 nan 0.000 0.514 211 G N 0.549 109.599 108.800 0.416 0.000 2.623 211 G HA2 0.643 4.600 3.960 -0.005 0.000 0.290 211 G HA3 0.643 4.600 3.960 -0.005 0.000 0.290 211 G C -2.125 172.978 174.900 0.338 0.000 1.437 211 G CA -0.974 44.363 45.100 0.395 0.000 0.798 211 G HN 0.308 nan 8.290 nan 0.000 0.488 212 I N 0.718 121.456 120.570 0.280 0.000 2.466 212 I HA 0.284 4.451 4.170 -0.005 0.000 0.289 212 I C 0.103 176.325 176.117 0.175 0.000 1.026 212 I CA -1.105 60.324 61.300 0.217 0.000 1.078 212 I CB 2.273 40.352 38.000 0.133 0.000 1.249 212 I HN 0.189 nan 8.210 nan 0.000 0.429 213 V N 5.136 125.139 119.914 0.150 0.000 2.475 213 V HA -0.058 4.058 4.120 -0.005 0.000 0.292 213 V C 0.888 176.946 176.094 -0.059 0.000 1.003 213 V CA 0.825 63.072 62.300 -0.088 0.000 1.120 213 V CB 0.671 32.490 31.823 -0.006 0.000 0.937 213 V HN 0.980 nan 8.190 nan 0.000 0.476 214 S N 5.029 120.631 115.700 -0.164 0.000 3.066 214 S HA 0.358 4.824 4.470 -0.005 0.000 0.235 214 S C -0.016 174.778 174.600 0.325 0.000 0.995 214 S CA 0.043 58.339 58.200 0.160 0.000 0.835 214 S CB 0.523 63.826 63.200 0.172 0.000 0.814 214 S HN 0.885 nan 8.310 nan 0.000 0.594 215 W N -0.266 120.978 121.300 -0.093 0.000 2.959 215 W HA 0.639 5.301 4.660 0.003 0.000 0.358 215 W C -0.628 175.776 176.519 -0.191 0.000 1.228 215 W CA -0.609 56.650 57.345 -0.144 0.000 1.183 215 W CB 0.364 29.681 29.460 -0.238 0.000 1.467 215 W HN 0.491 nan 8.180 nan 0.000 0.578 216 G N 0.222 109.124 108.800 0.170 0.000 2.601 216 G HA2 0.442 4.399 3.960 -0.005 0.000 0.291 216 G HA3 0.442 4.399 3.960 -0.005 0.000 0.291 216 G C -1.706 173.289 174.900 0.159 0.000 1.456 216 G CA -0.890 44.247 45.100 0.061 0.000 0.804 216 G HN 0.475 nan 8.290 nan 0.000 0.499 220 c N 0.097 118.711 118.600 0.023 0.000 2.364 220 c HA 0.749 5.316 4.570 -0.005 0.000 0.324 220 c C 1.126 175.229 174.090 0.022 0.000 1.234 220 c CA 0.607 56.949 56.329 0.022 0.000 1.417 220 c CB 0.042 42.572 42.510 0.033 0.000 2.101 220 c HN 2.467 nan 8.230 nan 0.000 0.466 221 A N 2.557 125.383 122.820 0.010 0.000 2.847 221 A HA -0.219 4.098 4.320 -0.005 0.000 0.263 221 A C 1.258 178.832 177.584 -0.017 0.000 1.391 221 A CA 1.579 53.617 52.037 0.002 0.000 0.866 221 A CB -1.601 17.411 19.000 0.021 0.000 1.057 221 A HN 0.943 nan 8.150 nan 0.000 0.673 222 R N -0.815 119.671 120.500 -0.024 0.000 0.587 222 R HA 0.309 4.646 4.340 -0.005 0.000 0.048 222 R C 2.015 178.274 176.300 -0.069 0.000 0.448 222 R CA 0.435 56.517 56.100 -0.031 0.000 2.164 222 R CB -0.687 29.604 30.300 -0.016 0.000 0.482 222 R HN 1.375 nan 8.270 nan 0.000 0.806 223 G N 1.533 110.233 108.800 -0.165 0.000 2.405 223 G HA2 -0.307 3.649 3.960 -0.005 0.000 0.330 223 G HA3 -0.307 3.649 3.960 -0.005 0.000 0.330 223 G C -0.127 174.593 174.900 -0.300 0.000 0.950 223 G CA 1.287 46.270 45.100 -0.195 0.000 0.735 223 G HN 0.167 nan 8.290 nan 0.000 0.516 224 K N -1.013 119.163 120.400 -0.374 0.000 2.318 224 K HA 0.640 4.957 4.320 -0.005 0.000 0.249 224 K C -0.911 175.397 176.600 -0.487 0.000 0.942 224 K CA -0.763 55.330 56.287 -0.323 0.000 0.808 224 K CB 1.790 34.231 32.500 -0.100 0.000 1.189 224 K HN 0.137 nan 8.250 nan 0.000 0.428 225 Y N -1.180 119.114 120.300 -0.009 0.000 2.630 225 Y HA 0.494 5.041 4.550 -0.006 0.000 0.337 225 Y C 1.003 176.841 175.900 -0.102 0.000 1.051 225 Y CA -1.077 57.007 58.100 -0.027 0.000 1.121 225 Y CB 1.496 39.948 38.460 -0.014 0.000 1.299 225 Y HN 0.683 nan 8.280 nan 0.000 0.498 226 G N 1.730 110.591 108.800 0.102 0.000 2.390 226 G HA2 0.494 4.451 3.960 -0.005 0.000 0.270 226 G HA3 0.494 4.451 3.960 -0.005 0.000 0.270 226 G C -0.862 173.847 174.900 -0.318 0.000 1.211 226 G CA -0.389 44.628 45.100 -0.139 0.000 0.842 226 G HN 0.342 nan 8.290 nan 0.000 0.519 227 I N 1.827 121.956 120.570 -0.734 0.000 2.354 227 I HA 0.355 4.522 4.170 -0.005 0.000 0.292 227 I C -0.858 174.708 176.117 -0.918 0.000 0.989 227 I CA -1.222 59.543 61.300 -0.893 0.000 1.188 227 I CB 0.908 37.906 38.000 -1.671 0.000 1.342 227 I HN 0.348 nan 8.210 nan 0.000 0.457 228 Y N 2.756 122.622 120.300 -0.723 0.000 2.485 228 Y HA 0.370 4.918 4.550 -0.004 0.000 0.345 228 Y C 0.871 176.494 175.900 -0.461 0.000 0.998 228 Y CA -0.794 56.904 58.100 -0.670 0.000 1.059 228 Y CB 1.714 39.443 38.460 -1.217 0.000 1.234 228 Y HN 0.438 nan 8.280 nan 0.000 0.461 229 T N 2.793 117.335 114.554 -0.019 0.000 2.888 229 T HA 0.044 4.391 4.350 -0.005 0.000 0.301 229 T C 0.068 174.921 174.700 0.255 0.000 1.001 229 T CA -0.491 61.685 62.100 0.127 0.000 1.147 229 T CB 0.167 69.118 68.868 0.139 0.000 0.931 229 T HN 0.395 nan 8.240 nan 0.000 0.541 230 K N 3.995 124.598 120.400 0.338 0.000 2.171 230 K HA 0.183 4.499 4.320 -0.005 0.000 0.274 230 K C 1.041 177.836 176.600 0.325 0.000 1.110 230 K CA -0.330 56.202 56.287 0.408 0.000 0.952 230 K CB -0.110 32.551 32.500 0.267 0.000 1.309 230 K HN 0.388 nan 8.250 nan 0.000 0.414 231 V N 2.834 122.955 119.914 0.346 0.000 2.380 231 V HA -0.296 3.821 4.120 -0.005 0.000 0.251 231 V C 2.306 178.537 176.094 0.228 0.000 1.063 231 V CA 2.462 64.958 62.300 0.326 0.000 1.055 231 V CB -0.808 31.183 31.823 0.280 0.000 0.657 231 V HN 0.940 nan 8.190 nan 0.000 0.455 232 T N -1.376 113.243 114.554 0.108 0.000 2.929 232 T HA -0.087 4.260 4.350 -0.005 0.000 0.271 232 T C 1.709 176.394 174.700 -0.024 0.000 1.085 232 T CA 1.272 63.391 62.100 0.031 0.000 1.125 232 T CB -0.344 68.496 68.868 -0.045 0.000 0.874 232 T HN 0.495 nan 8.240 nan 0.000 0.494 233 A N 0.141 122.886 122.820 -0.124 0.000 2.169 233 A HA 0.410 4.727 4.320 -0.005 0.000 0.212 233 A C 1.238 178.534 177.584 -0.480 0.000 1.153 233 A CA 0.170 51.982 52.037 -0.375 0.000 0.756 233 A CB -0.535 18.083 19.000 -0.638 0.000 0.813 233 A HN 0.544 nan 8.150 nan 0.000 0.471 234 F N -0.879 119.144 119.950 0.121 0.000 2.698 234 F HA 0.339 4.863 4.527 -0.006 0.000 0.304 234 F C 1.280 177.251 175.800 0.286 0.000 1.108 234 F CA -0.481 57.649 58.000 0.216 0.000 1.263 234 F CB -0.129 38.977 39.000 0.177 0.000 1.013 234 F HN 0.040 nan 8.300 nan 0.000 0.532 235 L N -0.077 121.330 121.223 0.306 0.000 2.046 235 L HA -0.215 4.121 4.340 -0.005 0.000 0.208 235 L C 2.260 179.264 176.870 0.223 0.000 1.077 235 L CA 1.597 56.580 54.840 0.239 0.000 0.747 235 L CB -0.454 41.695 42.059 0.150 0.000 0.896 235 L HN 0.094 nan 8.230 nan 0.000 0.432 236 K N -1.131 119.399 120.400 0.217 0.000 2.097 236 K HA -0.225 4.092 4.320 -0.005 0.000 0.205 236 K C 1.909 178.645 176.600 0.226 0.000 1.050 236 K CA 1.657 58.051 56.287 0.178 0.000 0.938 236 K CB -0.303 32.288 32.500 0.151 0.000 0.718 236 K HN 0.301 nan 8.250 nan 0.000 0.442 237 W N 1.948 123.355 121.300 0.178 0.000 2.355 237 W HA -0.135 4.522 4.660 -0.004 0.000 0.309 237 W C 1.589 178.179 176.519 0.118 0.000 1.206 237 W CA 1.303 58.760 57.345 0.186 0.000 1.284 237 W CB -0.169 29.507 29.460 0.360 0.000 1.145 237 W HN -0.111 nan 8.180 nan 0.000 0.502 238 I N 0.713 121.510 120.570 0.378 0.000 2.163 238 I HA -0.364 3.803 4.170 -0.005 0.000 0.243 238 I C 2.150 178.204 176.117 -0.106 0.000 1.085 238 I CA 1.909 63.278 61.300 0.114 0.000 1.347 238 I CB -0.740 37.417 38.000 0.263 0.000 1.044 238 I HN -0.051 nan 8.210 nan 0.000 0.408 239 D N 0.667 121.052 120.400 -0.024 0.000 2.104 239 D HA -0.174 4.463 4.640 -0.005 0.000 0.194 239 D C 2.344 178.551 176.300 -0.154 0.000 0.994 239 D CA 1.275 55.231 54.000 -0.073 0.000 0.830 239 D CB -0.265 40.530 40.800 -0.008 0.000 0.959 239 D HN 0.291 nan 8.370 nan 0.000 0.452 240 R N 0.397 120.795 120.500 -0.170 0.000 2.073 240 R HA -0.045 4.292 4.340 -0.005 0.000 0.234 240 R C 2.486 178.594 176.300 -0.320 0.000 1.134 240 R CA 1.202 57.173 56.100 -0.215 0.000 0.952 240 R CB -0.346 29.833 30.300 -0.201 0.000 0.850 240 R HN 0.043 nan 8.270 nan 0.000 0.433 241 S N 0.920 116.314 115.700 -0.509 0.000 2.400 241 S HA -0.108 4.359 4.470 -0.005 0.000 0.232 241 S C 1.726 176.058 174.600 -0.445 0.000 1.025 241 S CA 1.282 59.161 58.200 -0.535 0.000 0.993 241 S CB -0.051 62.668 63.200 -0.801 0.000 0.808 241 S HN 0.282 nan 8.310 nan 0.000 0.478 242 M N 0.231 119.500 119.600 -0.552 0.000 2.618 242 M HA 0.101 4.578 4.480 -0.005 0.000 0.240 242 M C 1.479 177.549 176.300 -0.384 0.000 1.123 242 M CA 0.650 55.417 55.300 -0.888 0.000 1.060 242 M CB 0.024 32.141 32.600 -0.804 0.000 1.535 242 M HN 0.137 nan 8.290 nan 0.000 0.507 243 K N -0.502 119.769 120.400 -0.216 0.000 2.367 243 K HA 0.228 4.545 4.320 -0.005 0.000 0.198 243 K C 1.122 177.687 176.600 -0.058 0.000 1.132 243 K CA 0.868 57.098 56.287 -0.095 0.000 0.941 243 K CB 0.473 32.920 32.500 -0.087 0.000 1.052 243 K HN 0.295 nan 8.250 nan 0.000 0.507 244 T N 0.000 114.504 114.554 -0.083 0.000 3.816 244 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 244 T CA 0.000 62.066 62.100 -0.058 0.000 1.349 244 T CB 0.000 68.824 68.868 -0.074 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658