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 1lpz_1_B 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 0.000 176.072 176.117 -0.075 0.000 1.063 16 I CA 0.000 61.279 61.300 -0.034 0.000 1.566 16 I CB 0.000 37.974 38.000 -0.043 0.000 1.214 17 V N 5.356 125.229 119.914 -0.068 0.000 2.461 17 V HA 0.784 4.901 4.120 -0.005 0.000 0.275 17 V C 1.072 177.125 176.094 -0.069 0.000 1.047 17 V CA 0.975 63.208 62.300 -0.112 0.000 0.955 17 V CB 0.748 32.534 31.823 -0.062 0.000 0.988 17 V HN 1.137 nan 8.190 nan 0.000 0.471 18 G N 3.796 112.545 108.800 -0.085 0.000 2.598 18 G HA2 0.326 4.283 3.960 -0.005 0.000 0.244 18 G HA3 0.326 4.283 3.960 -0.005 0.000 0.244 18 G C 0.548 175.426 174.900 -0.035 0.000 1.302 18 G CA -0.318 44.760 45.100 -0.037 0.000 0.903 18 G HN 2.425 nan 8.290 nan 0.000 0.575 19 G N -2.331 106.458 108.800 -0.018 0.000 2.642 19 G HA2 0.334 4.291 3.960 -0.005 0.000 0.231 19 G HA3 0.334 4.291 3.960 -0.005 0.000 0.231 19 G C -0.337 174.548 174.900 -0.025 0.000 1.338 19 G CA 0.965 46.053 45.100 -0.019 0.000 0.883 19 G HN 1.637 nan 8.290 nan 0.000 0.570 20 Q N -0.061 119.721 119.800 -0.031 0.000 2.484 20 Q HA 0.483 4.820 4.340 -0.005 0.000 0.285 20 Q C 0.098 176.065 176.000 -0.055 0.000 1.097 20 Q CA -0.554 55.228 55.803 -0.034 0.000 0.802 20 Q CB 1.896 30.619 28.738 -0.024 0.000 1.444 20 Q HN 0.949 nan 8.270 nan 0.000 0.429 21 E N 0.164 120.330 120.200 -0.057 0.000 2.331 21 E HA 0.174 4.521 4.350 -0.005 0.000 0.272 21 E C -0.759 175.786 176.600 -0.091 0.000 1.036 21 E CA -0.378 55.972 56.400 -0.082 0.000 0.864 21 E CB 0.804 30.464 29.700 -0.065 0.000 1.035 21 E HN 0.476 nan 8.360 nan 0.000 0.408 22 c N 5.481 124.003 118.600 -0.130 0.000 2.638 22 c HA 0.114 4.680 4.570 -0.005 0.000 0.410 22 c C 0.597 174.617 174.090 -0.117 0.000 1.404 22 c CA -0.425 55.822 56.329 -0.138 0.000 1.651 22 c CB -0.913 41.482 42.510 -0.193 0.000 2.495 22 c HN 0.611 nan 8.230 nan 0.000 0.606 23 K N 2.030 122.370 120.400 -0.100 0.000 2.118 23 K HA 0.154 4.471 4.320 -0.005 0.000 0.240 23 K C 0.101 176.639 176.600 -0.104 0.000 1.035 23 K CA -0.452 55.785 56.287 -0.084 0.000 0.899 23 K CB 0.267 32.729 32.500 -0.063 0.000 1.085 23 K HN 0.587 nan 8.250 nan 0.000 0.498 24 D N 0.183 120.534 120.400 -0.083 0.000 2.502 24 D HA 0.089 4.726 4.640 -0.005 0.000 0.249 24 D C 0.980 177.210 176.300 -0.116 0.000 1.188 24 D CA 1.868 55.816 54.000 -0.088 0.000 0.890 24 D CB -0.119 40.645 40.800 -0.061 0.000 1.140 24 D HN 0.648 nan 8.370 nan 0.000 0.505 25 G N 3.451 112.157 108.800 -0.156 0.000 2.179 25 G HA2 -0.357 3.600 3.960 -0.005 0.000 0.260 25 G HA3 -0.357 3.600 3.960 -0.005 0.000 0.260 25 G C 1.058 175.779 174.900 -0.298 0.000 0.977 25 G CA 0.547 45.524 45.100 -0.206 0.000 0.641 25 G HN 0.583 nan 8.290 nan 0.000 0.533 26 E N -0.934 119.095 120.200 -0.285 0.000 2.112 26 E HA 0.045 4.391 4.350 -0.005 0.000 0.190 26 E C 0.930 177.208 176.600 -0.537 0.000 0.979 26 E CA 1.263 57.468 56.400 -0.326 0.000 0.814 26 E CB 0.012 29.595 29.700 -0.195 0.000 0.762 26 E HN 0.582 nan 8.360 nan 0.000 0.460 27 c N 1.766 120.019 118.600 -0.578 0.000 3.276 27 c HA 0.253 4.820 4.570 -0.005 0.000 0.226 27 c C -1.536 172.003 174.090 -0.918 0.000 1.502 27 c CA -1.201 54.654 56.329 -0.789 0.000 1.488 27 c CB -0.072 42.218 42.510 -0.367 0.000 2.014 27 c HN 0.304 nan 8.230 nan 0.000 0.492 28 P HA -0.089 nan 4.420 nan 0.000 0.226 28 P C 0.852 177.841 177.300 -0.519 0.000 1.153 28 P CA 1.282 63.940 63.100 -0.736 0.000 0.777 28 P CB 0.014 31.318 31.700 -0.659 0.000 0.794 29 W N -0.120 121.110 121.300 -0.116 0.000 3.047 29 W HA 0.292 4.949 4.660 -0.006 0.000 0.250 29 W C 0.809 177.307 176.519 -0.034 0.000 1.314 29 W CA -0.545 56.749 57.345 -0.085 0.000 1.540 29 W CB -1.695 27.715 29.460 -0.083 0.000 1.127 29 W HN -0.091 nan 8.180 nan 0.000 0.679 30 Q N 2.365 122.168 119.800 0.006 0.000 2.289 30 Q HA 0.420 4.757 4.340 -0.005 0.000 0.273 30 Q C -0.246 175.803 176.000 0.082 0.000 1.029 30 Q CA 0.342 56.188 55.803 0.070 0.000 0.896 30 Q CB 0.793 29.528 28.738 -0.006 0.000 1.182 30 Q HN 0.245 nan 8.270 nan 0.000 0.385 31 A N 3.898 126.780 122.820 0.102 0.000 2.346 31 A HA 0.835 5.152 4.320 -0.005 0.000 0.313 31 A C -1.732 175.896 177.584 0.074 0.000 1.140 31 A CA -0.772 51.315 52.037 0.083 0.000 0.826 31 A CB 1.367 20.409 19.000 0.070 0.000 1.332 31 A HN 0.717 nan 8.150 nan 0.000 0.457 32 L N 0.702 121.941 121.223 0.027 0.000 2.470 32 L HA 0.553 4.889 4.340 -0.005 0.000 0.268 32 L C -1.411 175.380 176.870 -0.132 0.000 0.964 32 L CA -0.210 54.600 54.840 -0.049 0.000 0.839 32 L CB 1.549 43.565 42.059 -0.071 0.000 1.276 32 L HN 0.620 nan 8.230 nan 0.000 0.403 33 L N 6.182 127.208 121.223 -0.328 0.000 2.331 33 L HA 0.512 4.849 4.340 -0.005 0.000 0.278 33 L C -0.052 176.597 176.870 -0.370 0.000 1.106 33 L CA -0.491 54.078 54.840 -0.451 0.000 0.824 33 L CB 0.809 42.186 42.059 -1.137 0.000 1.142 33 L HN 0.628 nan 8.230 nan 0.000 0.443 34 I N 0.174 120.784 120.570 0.067 0.000 2.509 34 I HA 0.489 4.656 4.170 -0.005 0.000 0.293 34 I C -0.478 175.902 176.117 0.439 0.000 1.020 34 I CA -0.963 60.470 61.300 0.221 0.000 1.088 34 I CB 1.858 39.917 38.000 0.098 0.000 1.267 34 I HN 0.550 nan 8.210 nan 0.000 0.430 35 N N 3.599 122.547 118.700 0.413 0.000 2.379 35 N HA 0.151 4.887 4.740 -0.005 0.000 0.260 35 N C 0.419 176.013 175.510 0.140 0.000 1.254 35 N CA -0.513 52.684 53.050 0.246 0.000 0.958 35 N CB 0.357 38.883 38.487 0.066 0.000 1.208 35 N HN 0.673 nan 8.380 nan 0.000 0.532 36 E N -0.626 119.624 120.200 0.083 0.000 2.219 36 E HA -0.213 4.134 4.350 -0.005 0.000 0.198 36 E C 0.282 176.905 176.600 0.038 0.000 0.998 36 E CA 1.293 57.722 56.400 0.049 0.000 0.818 36 E CB -0.149 29.566 29.700 0.025 0.000 0.741 36 E HN 0.723 nan 8.360 nan 0.000 0.477 37 E N 0.409 120.632 120.200 0.039 0.000 2.403 37 E HA 0.009 4.356 4.350 -0.005 0.000 0.188 37 E C -0.371 176.249 176.600 0.032 0.000 1.056 37 E CA -0.044 56.373 56.400 0.028 0.000 0.892 37 E CB -0.665 29.047 29.700 0.022 0.000 1.049 37 E HN 0.249 nan 8.360 nan 0.000 0.465 38 N N 1.331 120.057 118.700 0.045 0.000 2.741 38 N HA -0.183 4.553 4.740 -0.005 0.000 0.250 38 N C -1.159 174.368 175.510 0.028 0.000 1.115 38 N CA 0.831 53.902 53.050 0.035 0.000 0.724 38 N CB -0.821 37.673 38.487 0.011 0.000 1.090 38 N HN 0.476 nan 8.380 nan 0.000 0.558 39 E N 0.133 120.370 120.200 0.063 0.000 2.166 39 E HA 0.491 4.838 4.350 -0.005 0.000 0.275 39 E C 0.536 177.197 176.600 0.102 0.000 0.941 39 E CA -0.835 55.599 56.400 0.056 0.000 0.784 39 E CB 1.363 31.102 29.700 0.066 0.000 1.115 39 E HN 0.217 nan 8.360 nan 0.000 0.399 40 G N 1.772 110.577 108.800 0.008 0.000 2.378 40 G HA2 0.246 4.203 3.960 -0.005 0.000 0.255 40 G HA3 0.246 4.203 3.960 -0.005 0.000 0.255 40 G C -0.050 174.902 174.900 0.087 0.000 1.270 40 G CA -0.412 44.667 45.100 -0.034 0.000 0.876 40 G HN 0.668 nan 8.290 nan 0.000 0.521 41 F N -0.496 119.434 119.950 -0.033 0.000 2.784 41 F HA 0.597 5.121 4.527 -0.004 0.000 0.323 41 F C 0.350 176.133 175.800 -0.029 0.000 1.085 41 F CA -1.270 56.716 58.000 -0.022 0.000 1.196 41 F CB 0.146 39.127 39.000 -0.032 0.000 1.053 41 F HN 0.499 nan 8.300 nan 0.000 0.578 42 c N 0.114 118.417 118.600 -0.495 0.000 3.295 42 c HA 0.795 5.361 4.570 -0.005 0.000 0.341 42 c C 0.557 174.465 174.090 -0.302 0.000 1.418 42 c CA -0.397 55.712 56.329 -0.367 0.000 1.240 42 c CB 1.244 43.432 42.510 -0.536 0.000 1.562 42 c HN 0.674 nan 8.230 nan 0.000 0.457 43 G N -0.453 108.250 108.800 -0.162 0.000 2.887 43 G HA2 0.866 4.823 3.960 -0.005 0.000 0.277 43 G HA3 0.866 4.823 3.960 -0.005 0.000 0.277 43 G C -0.483 174.374 174.900 -0.072 0.000 1.346 43 G CA 0.068 45.131 45.100 -0.062 0.000 1.058 43 G HN 1.488 nan 8.290 nan 0.000 0.535 44 G N -2.253 106.553 108.800 0.010 0.000 2.559 44 G HA2 0.551 4.508 3.960 -0.005 0.000 0.291 44 G HA3 0.551 4.508 3.960 -0.005 0.000 0.291 44 G C -1.393 173.566 174.900 0.097 0.000 1.424 44 G CA -0.351 44.769 45.100 0.034 0.000 0.786 44 G HN 0.719 nan 8.290 nan 0.000 0.485 45 T N 0.808 115.434 114.554 0.120 0.000 2.824 45 T HA 0.508 4.854 4.350 -0.005 0.000 0.282 45 T C 0.102 174.896 174.700 0.158 0.000 0.993 45 T CA -0.276 61.922 62.100 0.162 0.000 0.967 45 T CB 1.486 70.445 68.868 0.150 0.000 0.960 45 T HN 0.454 nan 8.240 nan 0.000 0.441 46 I N 3.702 124.377 120.570 0.175 0.000 2.436 46 I HA 0.116 4.283 4.170 -0.005 0.000 0.289 46 I C 1.140 177.347 176.117 0.150 0.000 1.083 46 I CA -0.068 61.324 61.300 0.153 0.000 1.372 46 I CB 0.583 38.657 38.000 0.122 0.000 1.408 46 I HN 0.587 nan 8.210 nan 0.000 0.516 47 L N 4.940 126.268 121.223 0.175 0.000 2.253 47 L HA 0.102 4.439 4.340 -0.005 0.000 0.205 47 L C 0.971 177.957 176.870 0.194 0.000 1.078 47 L CA 0.488 55.430 54.840 0.169 0.000 0.805 47 L CB -0.147 42.027 42.059 0.193 0.000 0.963 47 L HN 0.819 nan 8.230 nan 0.000 0.459 48 S N -2.064 113.799 115.700 0.273 0.000 2.755 48 S HA 0.082 4.549 4.470 -0.005 0.000 0.286 48 S C 0.427 175.251 174.600 0.374 0.000 1.207 48 S CA -0.297 58.121 58.200 0.364 0.000 0.892 48 S CB 1.086 64.493 63.200 0.345 0.000 1.240 48 S HN 0.254 nan 8.310 nan 0.000 0.525 49 E N 0.150 120.480 120.200 0.218 0.000 2.204 49 E HA -0.050 4.297 4.350 -0.005 0.000 0.194 49 E C 0.683 177.032 176.600 -0.420 0.000 0.989 49 E CA 1.208 57.453 56.400 -0.259 0.000 0.824 49 E CB -0.447 28.869 29.700 -0.641 0.000 0.756 49 E HN 0.558 nan 8.360 nan 0.000 0.477 50 F N -0.661 119.237 119.950 -0.087 0.000 2.720 50 F HA 0.279 4.803 4.527 -0.006 0.000 0.301 50 F C 0.006 175.533 175.800 -0.456 0.000 1.103 50 F CA -0.267 57.552 58.000 -0.302 0.000 1.291 50 F CB 0.553 39.292 39.000 -0.436 0.000 1.086 50 F HN -0.137 nan 8.300 nan 0.000 0.592 51 Y N 0.932 121.342 120.300 0.183 0.000 2.352 51 Y HA 0.546 5.092 4.550 -0.006 0.000 0.339 51 Y C -0.061 175.904 175.900 0.109 0.000 0.992 51 Y CA -1.431 56.749 58.100 0.134 0.000 1.100 51 Y CB 1.228 39.761 38.460 0.120 0.000 1.192 51 Y HN -0.319 nan 8.280 nan 0.000 0.458 52 I N 4.467 125.191 120.570 0.256 0.000 2.569 52 I HA 0.308 4.475 4.170 -0.005 0.000 0.296 52 I C -0.916 175.319 176.117 0.196 0.000 1.028 52 I CA -0.985 60.426 61.300 0.185 0.000 1.082 52 I CB 1.809 39.887 38.000 0.130 0.000 1.264 52 I HN 0.436 nan 8.210 nan 0.000 0.429 53 L N 5.224 126.546 121.223 0.165 0.000 2.307 53 L HA 0.718 5.055 4.340 -0.005 0.000 0.284 53 L C -0.124 176.806 176.870 0.100 0.000 1.023 53 L CA 0.584 55.518 54.840 0.157 0.000 0.810 53 L CB 1.641 43.799 42.059 0.164 0.000 1.231 53 L HN 0.767 nan 8.230 nan 0.000 0.423 54 T N 2.939 117.533 114.554 0.066 0.000 2.754 54 T HA 0.818 5.165 4.350 -0.005 0.000 0.296 54 T C -1.180 173.473 174.700 -0.079 0.000 1.205 54 T CA -0.072 62.014 62.100 -0.024 0.000 1.009 54 T CB 1.294 70.111 68.868 -0.085 0.000 1.368 54 T HN 0.880 nan 8.240 nan 0.000 0.509 55 A N 0.570 123.279 122.820 -0.185 0.000 2.316 55 A HA 0.708 5.025 4.320 -0.005 0.000 0.284 55 A C 1.411 178.763 177.584 -0.386 0.000 1.115 55 A CA 0.255 52.130 52.037 -0.270 0.000 0.812 55 A CB 0.240 19.022 19.000 -0.363 0.000 1.064 55 A HN 1.129 nan 8.150 nan 0.000 0.489 56 A N 0.827 123.363 122.820 -0.474 0.000 2.014 56 A HA -0.096 4.221 4.320 -0.005 0.000 0.218 56 A C 1.778 178.942 177.584 -0.701 0.000 1.163 56 A CA 1.587 53.254 52.037 -0.616 0.000 0.652 56 A CB -0.938 17.573 19.000 -0.815 0.000 0.808 56 A HN 1.079 nan 8.150 nan 0.000 0.449 57 H N -1.689 116.904 119.070 -0.796 0.000 2.491 57 H HA -0.102 4.451 4.556 -0.005 0.000 0.290 57 H C 1.795 177.142 175.328 0.031 0.000 1.050 57 H CA 1.485 57.311 56.048 -0.371 0.000 1.309 57 H CB -0.693 28.669 29.762 -0.666 0.000 1.392 57 H HN 0.402 nan 8.280 nan 0.000 0.554 58 c N 1.436 119.743 118.600 -0.488 0.000 2.432 58 c HA 0.007 4.574 4.570 -0.005 0.000 0.280 58 c C 2.620 176.654 174.090 -0.093 0.000 1.353 58 c CA 0.207 56.389 56.329 -0.245 0.000 1.766 58 c CB -0.979 41.297 42.510 -0.389 0.000 1.924 58 c HN 0.510 nan 8.230 nan 0.000 0.509 59 L N -0.608 120.449 121.223 -0.277 0.000 2.737 59 L HA -0.022 4.315 4.340 -0.005 0.000 0.246 59 L C -0.113 176.415 176.870 -0.570 0.000 1.153 59 L CA 0.724 55.339 54.840 -0.374 0.000 0.920 59 L CB -0.731 41.060 42.059 -0.446 0.000 1.090 59 L HN 0.452 nan 8.230 nan 0.000 0.430 60 Y N -0.178 120.136 120.300 0.025 0.000 2.516 60 Y HA 0.481 5.031 4.550 0.000 0.000 0.341 60 Y C 1.003 176.892 175.900 -0.019 0.000 0.912 60 Y CA -1.173 56.951 58.100 0.041 0.000 1.167 60 Y CB -0.010 38.506 38.460 0.094 0.000 1.195 60 Y HN 0.070 nan 8.280 nan 0.000 0.610 61 A N 0.924 123.488 122.820 -0.427 0.000 2.608 61 A HA -0.198 4.118 4.320 -0.005 0.000 0.247 61 A C 1.758 179.330 177.584 -0.020 0.000 0.972 61 A CA 0.656 52.483 52.037 -0.351 0.000 0.838 61 A CB 0.364 18.927 19.000 -0.728 0.000 0.856 61 A HN 0.659 nan 8.150 nan 0.000 0.478 62 K N 1.681 122.079 120.400 -0.002 0.000 2.103 62 K HA -0.077 4.240 4.320 -0.005 0.000 0.204 62 K C 0.551 177.179 176.600 0.047 0.000 1.052 62 K CA 1.627 57.933 56.287 0.032 0.000 0.945 62 K CB 0.127 32.634 32.500 0.010 0.000 0.722 62 K HN 0.792 nan 8.250 nan 0.000 0.443 63 R N -0.037 120.500 120.500 0.062 0.000 2.651 63 R HA 0.388 4.725 4.340 -0.005 0.000 0.278 63 R C -0.859 175.529 176.300 0.146 0.000 1.010 63 R CA -0.765 55.337 56.100 0.004 0.000 0.896 63 R CB 1.124 31.409 30.300 -0.025 0.000 1.211 63 R HN 0.105 nan 8.270 nan 0.000 0.456 64 F N -1.279 118.720 119.950 0.083 0.000 2.741 64 F HA 0.699 5.222 4.527 -0.006 0.000 0.313 64 F C -1.295 174.572 175.800 0.112 0.000 1.153 64 F CA -1.187 56.913 58.000 0.167 0.000 0.931 64 F CB 1.680 40.925 39.000 0.408 0.000 1.335 64 F HN 0.299 nan 8.300 nan 0.000 0.460 65 K N 0.488 121.089 120.400 0.335 0.000 2.372 65 K HA 0.839 5.156 4.320 -0.005 0.000 0.251 65 K C -1.888 174.868 176.600 0.260 0.000 1.055 65 K CA -1.294 55.103 56.287 0.184 0.000 0.879 65 K CB 2.861 35.418 32.500 0.096 0.000 1.384 65 K HN 0.499 nan 8.250 nan 0.000 0.465 66 V N 1.422 121.444 119.914 0.180 0.000 2.487 66 V HA 0.462 4.579 4.120 -0.005 0.000 0.298 66 V C -0.710 175.459 176.094 0.126 0.000 1.028 66 V CA -0.849 61.538 62.300 0.145 0.000 0.860 66 V CB 1.403 33.312 31.823 0.144 0.000 0.991 66 V HN 0.652 nan 8.190 nan 0.000 0.427 67 R N 3.875 124.420 120.500 0.075 0.000 2.445 67 R HA 0.833 5.169 4.340 -0.005 0.000 0.308 67 R C -0.932 175.411 176.300 0.070 0.000 0.961 67 R CA -0.417 55.723 56.100 0.066 0.000 0.862 67 R CB 1.950 32.254 30.300 0.006 0.000 1.144 67 R HN 0.699 nan 8.270 nan 0.000 0.447 68 V N 0.880 120.851 119.914 0.095 0.000 3.113 68 V HA 0.822 4.939 4.120 -0.005 0.000 0.316 68 V C 0.665 176.798 176.094 0.065 0.000 1.125 68 V CA -0.184 62.165 62.300 0.081 0.000 1.026 68 V CB 1.495 33.370 31.823 0.086 0.000 1.080 68 V HN 0.978 nan 8.190 nan 0.000 0.444 69 G N 0.769 109.595 108.800 0.042 0.000 2.198 69 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.260 69 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.260 69 G C -0.297 174.625 174.900 0.038 0.000 1.025 69 G CA 0.644 45.757 45.100 0.023 0.000 0.769 69 G HN 1.229 nan 8.290 nan 0.000 0.507 70 D N -1.125 119.324 120.400 0.082 0.000 2.391 70 D HA 0.598 5.235 4.640 -0.005 0.000 0.245 70 D C 1.295 177.773 176.300 0.297 0.000 1.069 70 D CA -0.873 53.207 54.000 0.132 0.000 0.831 70 D CB 0.737 41.577 40.800 0.066 0.000 1.204 70 D HN 0.152 nan 8.370 nan 0.000 0.503 71 R N 2.410 123.041 120.500 0.220 0.000 2.369 71 R HA 0.220 4.557 4.340 -0.005 0.000 0.210 71 R C 0.089 176.551 176.300 0.271 0.000 0.881 71 R CA -0.127 56.084 56.100 0.184 0.000 1.031 71 R CB 0.597 30.913 30.300 0.025 0.000 1.184 71 R HN 0.382 nan 8.270 nan 0.000 0.581 72 N N 0.613 119.445 118.700 0.219 0.000 2.519 72 N HA 0.029 4.765 4.740 -0.005 0.000 0.286 72 N C 0.504 176.068 175.510 0.090 0.000 1.079 72 N CA -0.044 53.107 53.050 0.167 0.000 0.878 72 N CB 1.520 40.056 38.487 0.082 0.000 1.375 72 N HN -0.096 nan 8.380 nan 0.000 0.514 73 T N 0.074 114.659 114.554 0.052 0.000 2.915 73 T HA -0.169 4.178 4.350 -0.005 0.000 0.269 73 T C 0.751 175.434 174.700 -0.027 0.000 1.071 73 T CA 0.948 63.008 62.100 -0.066 0.000 1.132 73 T CB -0.215 68.562 68.868 -0.152 0.000 0.878 73 T HN 0.715 nan 8.240 nan 0.000 0.479 74 E N 1.188 121.392 120.200 0.006 0.000 2.462 74 E HA 0.443 4.789 4.350 -0.005 0.000 0.255 74 E C -0.062 176.543 176.600 0.009 0.000 1.311 74 E CA -0.629 55.775 56.400 0.006 0.000 1.629 74 E CB 0.089 29.797 29.700 0.013 0.000 1.510 74 E HN 0.488 nan 8.360 nan 0.000 0.438 75 Q N 0.710 120.513 119.800 0.006 0.000 2.849 75 Q HA 0.112 4.449 4.340 -0.005 0.000 0.267 75 Q C -1.857 174.146 176.000 0.004 0.000 0.957 75 Q CA -0.566 55.241 55.803 0.007 0.000 0.856 75 Q CB 1.808 30.554 28.738 0.014 0.000 1.740 75 Q HN 0.255 nan 8.270 nan 0.000 0.441 76 E N 1.509 121.711 120.200 0.002 0.000 2.092 76 E HA 0.188 4.535 4.350 -0.005 0.000 0.271 76 E C -0.553 176.048 176.600 0.001 0.000 0.919 76 E CA -0.094 56.306 56.400 -0.000 0.000 0.760 76 E CB 1.041 30.738 29.700 -0.004 0.000 1.106 76 E HN 0.273 nan 8.360 nan 0.000 0.408 77 E N 2.408 122.610 120.200 0.003 0.000 2.451 77 E HA 0.144 4.491 4.350 -0.005 0.000 0.194 77 E C 1.125 177.724 176.600 -0.002 0.000 1.027 77 E CA 0.319 56.720 56.400 0.001 0.000 0.914 77 E CB 0.607 30.309 29.700 0.003 0.000 1.054 77 E HN 0.860 nan 8.360 nan 0.000 0.461 78 G N 0.749 109.547 108.800 -0.002 0.000 2.779 78 G HA2 -0.392 3.565 3.960 -0.005 0.000 0.230 78 G HA3 -0.392 3.565 3.960 -0.005 0.000 0.230 78 G C 1.321 176.220 174.900 -0.002 0.000 1.243 78 G CA 0.376 45.474 45.100 -0.004 0.000 0.769 78 G HN 0.477 nan 8.290 nan 0.000 0.516 79 G N 1.036 109.836 108.800 -0.000 0.000 2.708 79 G HA2 0.342 4.299 3.960 -0.005 0.000 0.210 79 G HA3 0.342 4.299 3.960 -0.005 0.000 0.210 79 G C 0.594 175.503 174.900 0.014 0.000 1.141 79 G CA 1.191 46.294 45.100 0.005 0.000 0.788 79 G HN 0.655 nan 8.290 nan 0.000 0.531 80 E N -0.249 119.957 120.200 0.012 0.000 2.408 80 E HA 0.541 4.888 4.350 -0.005 0.000 0.259 80 E C 0.136 176.747 176.600 0.018 0.000 1.110 80 E CA 0.600 57.010 56.400 0.017 0.000 0.929 80 E CB 1.029 30.732 29.700 0.005 0.000 0.971 80 E HN 0.230 nan 8.360 nan 0.000 0.438 81 A N 1.176 124.017 122.820 0.035 0.000 2.518 81 A HA 0.413 4.730 4.320 -0.005 0.000 0.295 81 A C -1.296 176.317 177.584 0.049 0.000 1.052 81 A CA -0.737 51.315 52.037 0.025 0.000 0.824 81 A CB 0.860 19.907 19.000 0.078 0.000 1.325 81 A HN 0.299 nan 8.150 nan 0.000 0.394 82 V N 4.094 123.980 119.914 -0.047 0.000 2.509 82 V HA 0.470 4.587 4.120 -0.005 0.000 0.284 82 V C -0.145 175.859 176.094 -0.150 0.000 1.047 82 V CA -0.211 62.073 62.300 -0.027 0.000 0.952 82 V CB 1.313 33.114 31.823 -0.036 0.000 0.988 82 V HN 0.866 nan 8.190 nan 0.000 0.469 83 H N 2.857 121.929 119.070 0.004 0.000 2.667 83 H HA 0.406 4.959 4.556 -0.005 0.000 0.353 83 H C -0.629 174.699 175.328 -0.000 0.000 1.072 83 H CA -0.603 55.443 56.048 -0.002 0.000 1.214 83 H CB 2.132 31.893 29.762 -0.002 0.000 1.600 83 H HN 0.678 nan 8.280 nan 0.000 0.527 84 E N 1.901 122.143 120.200 0.070 0.000 2.331 84 E HA 0.207 4.554 4.350 -0.005 0.000 0.272 84 E C -0.311 176.303 176.600 0.023 0.000 1.036 84 E CA -0.663 55.748 56.400 0.018 0.000 0.864 84 E CB 1.792 31.483 29.700 -0.016 0.000 1.035 84 E HN 0.177 nan 8.360 nan 0.000 0.408 85 V N 3.251 123.138 119.914 -0.045 0.000 2.432 85 V HA -0.011 4.106 4.120 -0.005 0.000 0.271 85 V C 1.232 177.287 176.094 -0.064 0.000 1.046 85 V CA 0.204 62.472 62.300 -0.053 0.000 0.945 85 V CB 1.117 32.862 31.823 -0.129 0.000 0.992 85 V HN 0.823 nan 8.190 nan 0.000 0.471 86 E N 4.186 124.365 120.200 -0.034 0.000 2.042 86 E HA 0.029 4.376 4.350 -0.005 0.000 0.189 86 E C 0.044 176.619 176.600 -0.041 0.000 0.974 86 E CA 0.738 57.114 56.400 -0.040 0.000 0.806 86 E CB 0.584 30.259 29.700 -0.041 0.000 0.769 86 E HN 0.540 nan 8.360 nan 0.000 0.451 87 V N 1.375 121.273 119.914 -0.026 0.000 2.735 87 V HA 0.342 4.459 4.120 -0.005 0.000 0.310 87 V C -0.707 175.409 176.094 0.037 0.000 1.061 87 V CA -0.934 61.367 62.300 0.000 0.000 0.913 87 V CB 1.980 33.810 31.823 0.012 0.000 1.005 87 V HN -0.035 nan 8.190 nan 0.000 0.428 88 V N 5.466 125.407 119.914 0.046 0.000 2.357 88 V HA 0.509 4.626 4.120 -0.005 0.000 0.284 88 V C -0.349 175.805 176.094 0.100 0.000 1.018 88 V CA -0.268 62.086 62.300 0.090 0.000 0.841 88 V CB 1.538 33.412 31.823 0.086 0.000 0.991 88 V HN 0.706 nan 8.190 nan 0.000 0.437 89 I N 5.417 126.069 120.570 0.136 0.000 2.371 89 I HA 0.423 4.590 4.170 -0.005 0.000 0.282 89 I C 0.097 176.381 176.117 0.278 0.000 1.031 89 I CA -0.282 61.109 61.300 0.151 0.000 1.180 89 I CB 0.987 39.022 38.000 0.059 0.000 1.336 89 I HN 0.517 nan 8.210 nan 0.000 0.467 90 K N 5.335 125.883 120.400 0.247 0.000 2.130 90 K HA 0.268 4.585 4.320 -0.005 0.000 0.268 90 K C -0.046 176.755 176.600 0.334 0.000 0.983 90 K CA -0.642 55.795 56.287 0.250 0.000 0.893 90 K CB 0.965 33.550 32.500 0.141 0.000 1.066 90 K HN 0.473 nan 8.250 nan 0.000 0.450 91 H N 4.040 123.193 119.070 0.139 0.000 3.046 91 H HA -0.041 4.511 4.556 -0.006 0.000 0.303 91 H C 0.501 175.887 175.328 0.098 0.000 1.002 91 H CA 0.515 56.559 56.048 -0.006 0.000 1.460 91 H CB 0.778 30.293 29.762 -0.411 0.000 1.493 91 H HN 0.732 nan 8.280 nan 0.000 0.559 92 N N 4.440 123.206 118.700 0.109 0.000 2.519 92 N HA -0.140 4.596 4.740 -0.005 0.000 0.186 92 N C 0.912 176.503 175.510 0.135 0.000 1.062 92 N CA 0.783 53.912 53.050 0.132 0.000 0.910 92 N CB -0.121 38.402 38.487 0.061 0.000 0.958 92 N HN 0.526 nan 8.380 nan 0.000 0.445 93 R N -0.849 119.794 120.500 0.238 0.000 2.427 93 R HA 0.166 4.503 4.340 -0.005 0.000 0.262 93 R C -0.459 175.799 176.300 -0.070 0.000 0.943 93 R CA -0.566 55.423 56.100 -0.184 0.000 1.081 93 R CB -0.142 29.564 30.300 -0.990 0.000 1.166 93 R HN 0.135 nan 8.270 nan 0.000 0.534 94 F N 1.701 121.688 119.950 0.062 0.000 2.541 94 F HA 0.039 4.566 4.527 -0.001 0.000 0.378 94 F C 0.245 176.104 175.800 0.098 0.000 1.068 94 F CA 0.164 58.234 58.000 0.117 0.000 1.199 94 F CB 0.897 39.968 39.000 0.119 0.000 1.091 94 F HN -0.266 nan 8.300 nan 0.000 0.555 95 T N 5.831 119.983 114.554 -0.671 0.000 2.788 95 T HA 0.213 4.559 4.350 -0.005 0.000 0.296 95 T C 0.890 175.034 174.700 -0.926 0.000 1.009 95 T CA -0.777 60.954 62.100 -0.615 0.000 0.949 95 T CB 0.921 69.666 68.868 -0.205 0.000 0.946 95 T HN 0.783 nan 8.240 nan 0.000 0.453 96 K N 3.154 123.023 120.400 -0.884 0.000 2.211 96 K HA -0.057 4.260 4.320 -0.005 0.000 0.204 96 K C 1.886 178.373 176.600 -0.188 0.000 1.047 96 K CA 1.476 57.484 56.287 -0.465 0.000 0.935 96 K CB 0.057 32.392 32.500 -0.274 0.000 0.728 96 K HN 0.662 nan 8.250 nan 0.000 0.452 97 E N -0.865 119.199 120.200 -0.226 0.000 2.110 97 E HA -0.120 4.227 4.350 -0.005 0.000 0.193 97 E C 1.380 177.850 176.600 -0.217 0.000 0.988 97 E CA 1.882 58.173 56.400 -0.182 0.000 0.804 97 E CB -0.075 29.546 29.700 -0.132 0.000 0.745 97 E HN 0.595 nan 8.360 nan 0.000 0.458 98 T N -4.205 110.238 114.554 -0.185 0.000 3.058 98 T HA 0.078 4.425 4.350 -0.005 0.000 0.278 98 T C 0.150 174.781 174.700 -0.114 0.000 0.974 98 T CA -0.464 61.517 62.100 -0.199 0.000 0.893 98 T CB 0.091 68.920 68.868 -0.066 0.000 1.138 98 T HN -0.038 nan 8.240 nan 0.000 0.529 99 Y N 1.207 121.356 120.300 -0.252 0.000 4.409 99 Y HA -0.135 4.409 4.550 -0.008 0.000 0.228 99 Y C 0.299 176.307 175.900 0.181 0.000 1.108 99 Y CA -0.029 58.090 58.100 0.032 0.000 1.955 99 Y CB -2.436 36.000 38.460 -0.041 0.000 1.615 99 Y HN 0.488 nan 8.280 nan 0.000 0.665 100 D N -0.416 120.106 120.400 0.203 0.000 2.345 100 D HA 0.355 4.992 4.640 -0.005 0.000 0.247 100 D C 0.502 176.990 176.300 0.313 0.000 1.108 100 D CA 0.330 54.436 54.000 0.176 0.000 0.894 100 D CB 0.071 40.959 40.800 0.145 0.000 1.203 100 D HN 0.081 nan 8.370 nan 0.000 0.430 101 F N 0.615 120.620 119.950 0.091 0.000 3.058 101 F HA -0.219 4.304 4.527 -0.006 0.000 0.295 101 F C 0.399 176.144 175.800 -0.091 0.000 0.875 101 F CA 0.224 58.117 58.000 -0.177 0.000 1.150 101 F CB -1.394 37.409 39.000 -0.328 0.000 1.175 101 F HN 0.369 nan 8.300 nan 0.000 0.599 102 D N 2.271 122.738 120.400 0.112 0.000 2.545 102 D HA 0.417 5.054 4.640 -0.005 0.000 0.227 102 D C 0.009 176.180 176.300 -0.214 0.000 1.150 102 D CA 0.552 54.563 54.000 0.018 0.000 1.046 102 D CB 0.004 40.898 40.800 0.158 0.000 1.098 102 D HN 0.455 nan 8.370 nan 0.000 0.502 103 I N 0.672 121.044 120.570 -0.330 0.000 2.752 103 I HA 0.643 4.810 4.170 -0.005 0.000 0.295 103 I C -1.883 174.119 176.117 -0.191 0.000 1.219 103 I CA -0.595 60.500 61.300 -0.342 0.000 1.030 103 I CB 1.703 39.297 38.000 -0.677 0.000 1.259 103 I HN 0.212 nan 8.210 nan 0.000 0.423 104 A N 5.980 128.811 122.820 0.018 0.000 2.574 104 A HA 0.781 5.097 4.320 -0.005 0.000 0.297 104 A C -2.077 175.678 177.584 0.286 0.000 1.062 104 A CA -0.473 51.690 52.037 0.210 0.000 0.686 104 A CB 1.989 21.020 19.000 0.052 0.000 1.285 104 A HN 0.422 nan 8.150 nan 0.000 0.403 105 V N 2.045 122.162 119.914 0.339 0.000 2.604 105 V HA 0.571 4.687 4.120 -0.005 0.000 0.305 105 V C -0.750 175.488 176.094 0.239 0.000 1.043 105 V CA -0.408 62.046 62.300 0.257 0.000 0.888 105 V CB 1.596 33.515 31.823 0.161 0.000 0.995 105 V HN 0.736 nan 8.190 nan 0.000 0.429 106 L N 4.756 126.129 121.223 0.250 0.000 2.313 106 L HA 0.675 5.012 4.340 -0.005 0.000 0.283 106 L C -0.110 176.850 176.870 0.151 0.000 1.013 106 L CA -0.647 54.313 54.840 0.199 0.000 0.816 106 L CB 1.582 43.755 42.059 0.191 0.000 1.236 106 L HN 0.577 nan 8.230 nan 0.000 0.419 107 R N 3.613 124.139 120.500 0.043 0.000 2.207 107 R HA 0.576 4.913 4.340 -0.005 0.000 0.334 107 R C -0.894 175.347 176.300 -0.099 0.000 1.013 107 R CA -0.419 55.548 56.100 -0.221 0.000 0.858 107 R CB 0.660 30.816 30.300 -0.241 0.000 1.094 107 R HN 0.617 nan 8.270 nan 0.000 0.457 108 L N 4.676 125.861 121.223 -0.064 0.000 2.436 108 L HA 0.188 4.524 4.340 -0.005 0.000 0.265 108 L C 1.229 178.171 176.870 0.119 0.000 1.168 108 L CA -0.253 54.614 54.840 0.044 0.000 0.815 108 L CB 0.844 42.908 42.059 0.008 0.000 1.109 108 L HN 0.749 nan 8.230 nan 0.000 0.462 109 K N -0.108 120.359 120.400 0.112 0.000 2.155 109 K HA -0.031 4.286 4.320 -0.005 0.000 0.203 109 K C 0.489 177.208 176.600 0.198 0.000 1.052 109 K CA 0.933 57.283 56.287 0.104 0.000 0.948 109 K CB 0.111 32.642 32.500 0.051 0.000 0.728 109 K HN 0.809 nan 8.250 nan 0.000 0.448 110 T N -0.314 114.380 114.554 0.233 0.000 2.863 110 T HA 0.387 4.734 4.350 -0.005 0.000 0.285 110 T C -2.895 171.826 174.700 0.036 0.000 1.009 110 T CA -2.598 59.622 62.100 0.201 0.000 0.989 110 T CB 2.206 71.144 68.868 0.117 0.000 1.004 110 T HN -0.217 nan 8.240 nan 0.000 0.455 111 P HA 0.296 nan 4.420 nan 0.000 0.269 111 P C -0.398 176.649 177.300 -0.421 0.000 1.215 111 P CA -0.492 62.078 63.100 -0.883 0.000 0.780 111 P CB 0.742 31.818 31.700 -1.039 0.000 0.898 112 I N 1.364 121.591 120.570 -0.571 0.000 2.428 112 I HA 0.106 4.273 4.170 -0.005 0.000 0.289 112 I C 0.809 176.687 176.117 -0.398 0.000 1.019 112 I CA 0.109 61.173 61.300 -0.394 0.000 1.351 112 I CB 0.605 38.436 38.000 -0.281 0.000 1.412 112 I HN 0.180 nan 8.210 nan 0.000 0.513 113 T N 6.957 121.411 114.554 -0.167 0.000 2.762 113 T HA 0.337 4.684 4.350 -0.005 0.000 0.303 113 T C -0.133 174.545 174.700 -0.036 0.000 0.977 113 T CA -0.401 61.582 62.100 -0.195 0.000 0.961 113 T CB -0.240 68.576 68.868 -0.086 0.000 0.944 113 T HN 0.059 nan 8.240 nan 0.000 0.481 114 F N 4.757 124.681 119.950 -0.042 0.000 2.578 114 F HA 0.425 4.949 4.527 -0.006 0.000 0.376 114 F C 1.210 176.993 175.800 -0.028 0.000 1.085 114 F CA -0.814 57.166 58.000 -0.034 0.000 1.260 114 F CB -0.031 38.954 39.000 -0.026 0.000 1.095 114 F HN 0.593 nan 8.300 nan 0.000 0.573 115 R N 1.216 121.817 120.500 0.169 0.000 2.907 115 R HA 0.607 4.944 4.340 -0.005 0.000 0.266 115 R C -1.175 175.136 176.300 0.020 0.000 1.031 115 R CA -1.288 54.855 56.100 0.071 0.000 0.904 115 R CB 0.520 30.848 30.300 0.047 0.000 1.358 115 R HN 0.345 nan 8.270 nan 0.000 0.438 116 M N 2.316 121.912 119.600 -0.006 0.000 2.261 116 M HA 0.155 4.632 4.480 -0.005 0.000 0.350 116 M C -0.326 175.939 176.300 -0.058 0.000 1.343 116 M CA 1.167 56.443 55.300 -0.041 0.000 1.003 116 M CB -0.301 32.278 32.600 -0.035 0.000 1.848 116 M HN 0.722 nan 8.290 nan 0.000 0.456 117 N N 1.674 120.306 118.700 -0.113 0.000 2.936 117 N HA -0.145 4.592 4.740 -0.005 0.000 0.236 117 N C -1.322 174.111 175.510 -0.128 0.000 0.930 117 N CA 1.108 54.071 53.050 -0.145 0.000 0.966 117 N CB -1.273 37.156 38.487 -0.096 0.000 1.090 117 N HN 0.481 nan 8.380 nan 0.000 0.592 118 V N -0.014 119.850 119.914 -0.083 0.000 2.445 118 V HA 0.851 4.968 4.120 -0.005 0.000 0.283 118 V C -0.104 175.949 176.094 -0.068 0.000 1.014 118 V CA -0.204 62.082 62.300 -0.023 0.000 0.852 118 V CB 1.563 33.442 31.823 0.094 0.000 1.021 118 V HN 0.371 nan 8.190 nan 0.000 0.435 119 A N 6.702 129.380 122.820 -0.237 0.000 2.604 119 A HA 0.994 5.311 4.320 -0.005 0.000 0.295 119 A C -3.269 174.103 177.584 -0.353 0.000 1.067 119 A CA -1.327 50.401 52.037 -0.514 0.000 0.683 119 A CB 2.475 21.283 19.000 -0.320 0.000 1.281 119 A HN 0.454 nan 8.150 nan 0.000 0.407 120 P HA 0.527 nan 4.420 nan 0.000 0.279 120 P C -0.279 177.065 177.300 0.073 0.000 1.252 120 P CA -0.024 62.991 63.100 -0.141 0.000 0.811 120 P CB 1.554 33.122 31.700 -0.220 0.000 1.035 121 A N 1.394 124.243 122.820 0.048 0.000 2.295 121 A HA 0.477 4.794 4.320 -0.005 0.000 0.318 121 A C -0.008 177.474 177.584 -0.169 0.000 1.134 121 A CA -0.484 51.425 52.037 -0.214 0.000 0.827 121 A CB 0.125 18.864 19.000 -0.434 0.000 1.136 121 A HN 0.622 nan 8.150 nan 0.000 0.493 122 C N 1.483 120.605 119.300 -0.298 0.000 2.527 122 C HA 0.456 4.913 4.460 -0.005 0.000 0.396 122 C C 0.818 175.834 174.990 0.045 0.000 1.289 122 C CA -0.348 58.543 59.018 -0.211 0.000 2.047 122 C CB -1.077 26.317 27.740 -0.576 0.000 2.568 122 C HN 0.728 nan 8.230 nan 0.000 0.573 123 L N 1.850 123.151 121.223 0.130 0.000 2.469 123 L HA 0.431 4.768 4.340 -0.005 0.000 0.253 123 L C 0.400 177.455 176.870 0.309 0.000 1.143 123 L CA -0.169 54.792 54.840 0.202 0.000 0.804 123 L CB 0.569 42.713 42.059 0.143 0.000 1.214 123 L HN 0.674 nan 8.230 nan 0.000 0.476 124 E N -0.172 120.117 120.200 0.149 0.000 2.212 124 E HA 0.233 4.580 4.350 -0.005 0.000 0.268 124 E C 0.085 176.742 176.600 0.095 0.000 0.902 124 E CA -0.611 55.848 56.400 0.099 0.000 0.779 124 E CB 2.383 32.117 29.700 0.057 0.000 1.172 124 E HN 0.379 nan 8.360 nan 0.000 0.409 125 R N 2.380 122.910 120.500 0.051 0.000 2.103 125 R HA -0.236 4.101 4.340 -0.005 0.000 0.234 125 R C 0.789 177.070 176.300 -0.031 0.000 1.132 125 R CA 2.385 58.488 56.100 0.004 0.000 0.925 125 R CB -0.108 30.189 30.300 -0.004 0.000 0.842 125 R HN 0.576 nan 8.270 nan 0.000 0.430 126 D N -0.462 119.932 120.400 -0.011 0.000 2.103 126 D HA -0.225 4.412 4.640 -0.005 0.000 0.190 126 D C 1.447 177.719 176.300 -0.047 0.000 0.997 126 D CA 1.494 55.474 54.000 -0.032 0.000 0.833 126 D CB -0.743 40.053 40.800 -0.007 0.000 0.961 126 D HN 0.434 nan 8.370 nan 0.000 0.447 127 W N 1.873 123.066 121.300 -0.179 0.000 2.335 127 W HA -0.179 4.478 4.660 -0.005 0.000 0.311 127 W C 2.425 178.756 176.519 -0.312 0.000 1.213 127 W CA 2.570 59.766 57.345 -0.248 0.000 1.274 127 W CB -0.463 28.835 29.460 -0.270 0.000 1.148 127 W HN -0.004 nan 8.180 nan 0.000 0.498 128 A N 0.292 122.955 122.820 -0.261 0.000 1.865 128 A HA -0.269 4.048 4.320 -0.005 0.000 0.217 128 A C 1.835 179.112 177.584 -0.511 0.000 1.191 128 A CA 2.127 53.882 52.037 -0.470 0.000 0.623 128 A CB -1.031 17.865 19.000 -0.174 0.000 0.826 128 A HN 0.486 nan 8.150 nan 0.000 0.444 129 E N 0.307 120.293 120.200 -0.356 0.000 2.110 129 E HA -0.091 4.256 4.350 -0.005 0.000 0.193 129 E C 1.297 177.662 176.600 -0.391 0.000 0.988 129 E CA 1.237 57.426 56.400 -0.351 0.000 0.804 129 E CB -0.127 29.427 29.700 -0.244 0.000 0.745 129 E HN 0.610 nan 8.360 nan 0.000 0.458 130 S N 0.705 116.173 115.700 -0.386 0.000 2.859 130 S HA 0.125 4.592 4.470 -0.005 0.000 0.245 130 S C 0.763 175.079 174.600 -0.474 0.000 1.008 130 S CA -0.002 57.980 58.200 -0.362 0.000 1.089 130 S CB -0.264 62.776 63.200 -0.265 0.000 0.798 130 S HN 0.261 nan 8.310 nan 0.000 0.477 131 M N 0.058 119.250 119.600 -0.681 0.000 2.785 131 M HA -0.267 4.210 4.480 -0.005 0.000 0.151 131 M C 1.242 176.886 176.300 -1.094 0.000 0.687 131 M CA 1.682 56.316 55.300 -1.109 0.000 0.550 131 M CB -2.175 29.894 32.600 -0.885 0.000 2.023 131 M HN 0.686 nan 8.290 nan 0.000 0.337 132 T N -3.703 110.460 114.554 -0.651 0.000 3.044 132 T HA 0.210 4.557 4.350 -0.005 0.000 0.260 132 T C 0.694 175.243 174.700 -0.251 0.000 1.019 132 T CA -0.351 61.497 62.100 -0.421 0.000 0.921 132 T CB 0.407 69.086 68.868 -0.315 0.000 1.053 132 T HN 0.276 nan 8.240 nan 0.000 0.533 133 Q N 1.403 121.076 119.800 -0.211 0.000 2.535 133 Q HA 0.314 4.651 4.340 -0.005 0.000 0.228 133 Q C 0.880 176.948 176.000 0.114 0.000 1.062 133 Q CA 0.035 55.833 55.803 -0.010 0.000 0.967 133 Q CB 0.839 29.619 28.738 0.072 0.000 1.273 133 Q HN 0.130 nan 8.270 nan 0.000 0.554 134 K N 0.011 120.473 120.400 0.103 0.000 2.057 134 K HA -0.048 4.269 4.320 -0.005 0.000 0.206 134 K C 0.908 177.601 176.600 0.155 0.000 1.050 134 K CA 1.270 57.624 56.287 0.112 0.000 0.935 134 K CB 0.033 32.566 32.500 0.055 0.000 0.715 134 K HN 0.852 nan 8.250 nan 0.000 0.439 135 T N -3.830 110.798 114.554 0.124 0.000 2.838 135 T HA 0.771 5.118 4.350 -0.005 0.000 0.292 135 T C 0.120 174.775 174.700 -0.075 0.000 1.113 135 T CA -0.758 61.339 62.100 -0.004 0.000 1.008 135 T CB 2.026 70.883 68.868 -0.018 0.000 1.259 135 T HN 0.101 nan 8.240 nan 0.000 0.520 136 G N -0.659 107.990 108.800 -0.251 0.000 2.798 136 G HA2 0.740 4.697 3.960 -0.005 0.000 0.286 136 G HA3 0.740 4.697 3.960 -0.005 0.000 0.286 136 G C -1.692 172.996 174.900 -0.354 0.000 1.389 136 G CA -1.075 43.799 45.100 -0.375 0.000 0.894 136 G HN 0.884 nan 8.290 nan 0.000 0.488 137 I N 0.332 120.636 120.570 -0.443 0.000 2.499 137 I HA 0.425 4.591 4.170 -0.005 0.000 0.288 137 I C -0.684 175.286 176.117 -0.246 0.000 1.048 137 I CA -0.969 60.207 61.300 -0.207 0.000 1.062 137 I CB 2.131 40.140 38.000 0.015 0.000 1.238 137 I HN 0.313 nan 8.210 nan 0.000 0.426 138 V N 5.989 125.831 119.914 -0.119 0.000 2.769 138 V HA 0.836 4.953 4.120 -0.005 0.000 0.312 138 V C -0.411 175.702 176.094 0.032 0.000 1.058 138 V CA 0.018 62.316 62.300 -0.002 0.000 0.952 138 V CB 2.202 34.101 31.823 0.127 0.000 1.019 138 V HN 0.901 nan 8.190 nan 0.000 0.445 139 S N 3.292 119.024 115.700 0.054 0.000 2.565 139 S HA 0.999 5.466 4.470 -0.005 0.000 0.269 139 S C -0.505 174.086 174.600 -0.014 0.000 1.153 139 S CA -0.126 58.073 58.200 -0.002 0.000 0.835 139 S CB 1.596 64.785 63.200 -0.019 0.000 1.122 139 S HN 1.990 nan 8.310 nan 0.000 0.462 140 G N -0.150 108.586 108.800 -0.106 0.000 2.316 140 G HA2 0.459 4.416 3.960 -0.005 0.000 0.296 140 G HA3 0.459 4.416 3.960 -0.005 0.000 0.296 140 G C -1.368 173.420 174.900 -0.186 0.000 1.399 140 G CA -0.860 44.188 45.100 -0.088 0.000 0.833 140 G HN 0.592 nan 8.290 nan 0.000 0.565 141 F N 1.658 121.605 119.950 -0.005 0.000 2.730 141 F HA 0.421 4.944 4.527 -0.006 0.000 0.295 141 F C 1.697 177.500 175.800 0.004 0.000 1.143 141 F CA 0.211 58.209 58.000 -0.005 0.000 1.367 141 F CB 0.694 39.690 39.000 -0.007 0.000 0.970 141 F HN 0.624 nan 8.300 nan 0.000 0.514 142 G N 0.314 109.193 108.800 0.131 0.000 2.621 142 G HA2 0.284 4.241 3.960 -0.005 0.000 0.271 142 G HA3 0.284 4.241 3.960 -0.005 0.000 0.271 142 G C 0.060 174.998 174.900 0.064 0.000 1.236 142 G CA -0.821 44.336 45.100 0.096 0.000 0.958 142 G HN 0.184 nan 8.290 nan 0.000 0.512 143 R N -0.977 119.557 120.500 0.055 0.000 2.638 143 R HA 0.084 4.421 4.340 -0.005 0.000 0.268 143 R C 1.432 177.719 176.300 -0.022 0.000 1.006 143 R CA 0.833 56.955 56.100 0.036 0.000 1.088 143 R CB 0.189 30.520 30.300 0.052 0.000 0.950 143 R HN 0.655 nan 8.270 nan 0.000 0.419 144 T N -1.762 112.747 114.554 -0.074 0.000 3.107 144 T HA 0.106 4.453 4.350 -0.005 0.000 0.249 144 T C 0.154 174.505 174.700 -0.582 0.000 1.096 144 T CA 0.200 62.139 62.100 -0.269 0.000 1.012 144 T CB -0.028 68.678 68.868 -0.271 0.000 0.977 144 T HN 0.710 nan 8.240 nan 0.000 0.527 148 K N 0.923 121.372 120.400 0.081 0.000 2.387 148 K HA 0.292 4.608 4.320 -0.005 0.000 0.198 148 K C 0.757 177.400 176.600 0.072 0.000 1.022 148 K CA 0.309 56.632 56.287 0.060 0.000 1.128 148 K CB 1.418 33.941 32.500 0.038 0.000 0.853 148 K HN 0.026 nan 8.250 nan 0.000 0.523 149 G N 2.270 111.137 108.800 0.110 0.000 2.563 149 G HA2 0.151 4.108 3.960 -0.005 0.000 0.283 149 G HA3 0.151 4.108 3.960 -0.005 0.000 0.283 149 G C -0.131 174.822 174.900 0.089 0.000 1.309 149 G CA -0.682 44.490 45.100 0.119 0.000 1.022 149 G HN 0.194 nan 8.290 nan 0.000 0.501 150 R N -0.759 119.791 120.500 0.084 0.000 2.608 150 R HA 0.366 4.703 4.340 -0.005 0.000 0.255 150 R C -0.382 175.962 176.300 0.073 0.000 1.086 150 R CA -0.737 55.406 56.100 0.071 0.000 1.125 150 R CB 0.561 30.898 30.300 0.062 0.000 1.193 150 R HN 0.418 nan 8.270 nan 0.000 0.553 151 Q N 0.680 120.526 119.800 0.075 0.000 2.540 151 Q HA 0.017 4.354 4.340 -0.005 0.000 0.256 151 Q C -0.131 175.926 176.000 0.095 0.000 1.084 151 Q CA 0.355 56.212 55.803 0.090 0.000 0.956 151 Q CB 0.544 29.338 28.738 0.093 0.000 1.303 151 Q HN 0.614 nan 8.270 nan 0.000 0.509 152 S N -0.693 115.084 115.700 0.128 0.000 2.617 152 S HA 0.272 4.739 4.470 -0.005 0.000 0.283 152 S C 0.861 175.594 174.600 0.222 0.000 1.189 152 S CA -0.176 58.105 58.200 0.135 0.000 1.036 152 S CB 0.870 64.127 63.200 0.094 0.000 1.014 152 S HN 0.630 nan 8.310 nan 0.000 0.522 153 T N 1.383 116.045 114.554 0.180 0.000 3.051 153 T HA 0.303 4.650 4.350 -0.005 0.000 0.255 153 T C 0.529 175.423 174.700 0.323 0.000 1.085 153 T CA -0.016 62.202 62.100 0.196 0.000 1.109 153 T CB 0.000 68.928 68.868 0.099 0.000 0.921 153 T HN 0.356 nan 8.240 nan 0.000 0.488 154 R N 1.540 122.170 120.500 0.216 0.000 2.346 154 R HA 0.504 4.841 4.340 -0.005 0.000 0.311 154 R C -0.658 175.541 176.300 -0.168 0.000 0.983 154 R CA -1.236 54.921 56.100 0.095 0.000 0.880 154 R CB 1.346 31.654 30.300 0.014 0.000 1.100 154 R HN 0.261 nan 8.270 nan 0.000 0.453 155 L N 2.966 123.877 121.223 -0.520 0.000 2.410 155 L HA 0.179 4.516 4.340 -0.005 0.000 0.273 155 L C -0.276 176.320 176.870 -0.457 0.000 1.144 155 L CA 0.855 55.071 54.840 -1.040 0.000 0.863 155 L CB 0.200 41.682 42.059 -0.961 0.000 1.140 155 L HN 0.436 nan 8.230 nan 0.000 0.463 156 K N 5.807 125.984 120.400 -0.372 0.000 2.306 156 K HA 0.786 5.103 4.320 -0.005 0.000 0.236 156 K C -0.866 175.644 176.600 -0.150 0.000 1.013 156 K CA -0.863 55.305 56.287 -0.199 0.000 0.857 156 K CB 2.078 34.496 32.500 -0.135 0.000 1.214 156 K HN 0.765 nan 8.250 nan 0.000 0.449 157 M N 0.081 119.626 119.600 -0.093 0.000 2.575 157 M HA 0.688 5.165 4.480 -0.005 0.000 0.284 157 M C -1.805 174.477 176.300 -0.029 0.000 1.253 157 M CA -1.198 54.072 55.300 -0.051 0.000 0.861 157 M CB 2.021 34.596 32.600 -0.041 0.000 1.733 157 M HN 0.448 nan 8.290 nan 0.000 0.462 158 L N 0.846 122.062 121.223 -0.012 0.000 2.526 158 L HA 0.514 4.851 4.340 -0.005 0.000 0.263 158 L C -1.423 175.440 176.870 -0.012 0.000 0.943 158 L CA -0.007 54.830 54.840 -0.005 0.000 0.859 158 L CB 2.524 44.587 42.059 0.005 0.000 1.313 158 L HN 0.962 nan 8.230 nan 0.000 0.406 159 E N 3.343 123.539 120.200 -0.008 0.000 2.180 159 E HA 0.503 4.850 4.350 -0.005 0.000 0.283 159 E C -1.036 175.550 176.600 -0.023 0.000 1.061 159 E CA -0.479 55.908 56.400 -0.021 0.000 0.861 159 E CB 0.807 30.506 29.700 -0.002 0.000 1.056 159 E HN 0.522 nan 8.360 nan 0.000 0.407 160 V N 3.058 122.937 119.914 -0.060 0.000 2.378 160 V HA 0.495 4.612 4.120 -0.005 0.000 0.288 160 V C -2.491 173.552 176.094 -0.085 0.000 1.016 160 V CA -2.832 59.447 62.300 -0.035 0.000 0.840 160 V CB 1.011 32.838 31.823 0.007 0.000 0.994 160 V HN 0.585 nan 8.190 nan 0.000 0.431 161 P HA 0.154 nan 4.420 nan 0.000 0.266 161 P C -0.841 176.436 177.300 -0.039 0.000 1.195 161 P CA 0.265 63.356 63.100 -0.016 0.000 0.768 161 P CB 0.140 31.860 31.700 0.034 0.000 0.838 162 Y N 1.228 121.548 120.300 0.032 0.000 2.442 162 Y HA 0.147 4.694 4.550 -0.006 0.000 0.330 162 Y C 0.727 176.605 175.900 -0.036 0.000 1.129 162 Y CA 0.451 58.562 58.100 0.019 0.000 1.365 162 Y CB 0.281 38.718 38.460 -0.039 0.000 1.233 162 Y HN 0.057 nan 8.280 nan 0.000 0.529 163 V N 4.242 124.205 119.914 0.082 0.000 2.427 163 V HA 0.069 4.186 4.120 -0.005 0.000 0.286 163 V C -0.188 175.855 176.094 -0.084 0.000 1.034 163 V CA -1.252 60.973 62.300 -0.125 0.000 0.893 163 V CB 1.514 33.045 31.823 -0.486 0.000 0.982 163 V HN 0.715 nan 8.190 nan 0.000 0.452 164 D N 3.172 123.515 120.400 -0.095 0.000 2.586 164 D HA -0.069 4.568 4.640 -0.005 0.000 0.234 164 D C 1.387 177.649 176.300 -0.063 0.000 1.132 164 D CA 0.527 54.489 54.000 -0.064 0.000 0.860 164 D CB 0.582 41.351 40.800 -0.051 0.000 1.159 164 D HN 0.515 nan 8.370 nan 0.000 0.490 165 R N 3.465 123.944 120.500 -0.035 0.000 2.117 165 R HA -0.236 4.101 4.340 -0.005 0.000 0.243 165 R C 1.869 178.165 176.300 -0.008 0.000 1.143 165 R CA 1.769 57.861 56.100 -0.014 0.000 0.968 165 R CB -0.164 30.128 30.300 -0.013 0.000 0.863 165 R HN 0.662 nan 8.270 nan 0.000 0.444 166 N N -0.565 118.128 118.700 -0.011 0.000 2.106 166 N HA -0.121 4.616 4.740 -0.005 0.000 0.188 166 N C 1.347 176.866 175.510 0.015 0.000 1.029 166 N CA 1.694 54.745 53.050 0.003 0.000 0.848 166 N CB 0.022 38.509 38.487 0.000 0.000 1.007 166 N HN 0.164 nan 8.380 nan 0.000 0.423 167 S N 0.581 116.284 115.700 0.004 0.000 2.383 167 S HA -0.165 4.302 4.470 -0.005 0.000 0.229 167 S C 2.356 176.996 174.600 0.067 0.000 1.030 167 S CA 1.075 59.297 58.200 0.036 0.000 1.002 167 S CB -0.865 62.341 63.200 0.009 0.000 0.829 167 S HN 0.595 nan 8.310 nan 0.000 0.467 168 c N 2.311 120.897 118.600 -0.023 0.000 2.413 168 c HA -0.081 4.486 4.570 -0.005 0.000 0.277 168 c C 2.539 176.689 174.090 0.100 0.000 1.228 168 c CA 1.176 57.509 56.329 0.007 0.000 1.731 168 c CB -1.138 41.338 42.510 -0.056 0.000 2.042 168 c HN 0.536 nan 8.230 nan 0.000 0.468 169 K N 0.134 120.575 120.400 0.068 0.000 2.032 169 K HA -0.095 4.222 4.320 -0.005 0.000 0.209 169 K C 1.978 178.627 176.600 0.082 0.000 1.048 169 K CA 1.754 58.088 56.287 0.078 0.000 0.927 169 K CB -0.295 32.237 32.500 0.054 0.000 0.712 169 K HN 0.580 nan 8.250 nan 0.000 0.441 170 L N 0.681 121.949 121.223 0.076 0.000 2.083 170 L HA -0.189 4.148 4.340 -0.005 0.000 0.209 170 L C 2.508 179.429 176.870 0.085 0.000 1.083 170 L CA 1.487 56.368 54.840 0.069 0.000 0.752 170 L CB -0.692 41.404 42.059 0.062 0.000 0.899 170 L HN 0.305 nan 8.230 nan 0.000 0.433 171 S N -1.837 113.946 115.700 0.138 0.000 2.461 171 S HA -0.060 4.407 4.470 -0.005 0.000 0.228 171 S C 1.214 175.882 174.600 0.113 0.000 1.005 171 S CA 0.135 58.416 58.200 0.135 0.000 0.942 171 S CB -0.140 63.205 63.200 0.242 0.000 0.776 171 S HN 0.262 nan 8.310 nan 0.000 0.514 172 S N 0.706 116.491 115.700 0.141 0.000 2.545 172 S HA 0.426 4.893 4.470 -0.005 0.000 0.275 172 S C 0.796 175.457 174.600 0.102 0.000 1.299 172 S CA -0.610 57.698 58.200 0.181 0.000 1.048 172 S CB 0.965 64.314 63.200 0.249 0.000 0.938 172 S HN 0.408 nan 8.310 nan 0.000 0.496 173 S N 3.641 119.382 115.700 0.068 0.000 2.528 173 S HA 0.256 4.723 4.470 -0.005 0.000 0.219 173 S C -0.319 173.933 174.600 -0.580 0.000 0.985 173 S CA 0.229 58.256 58.200 -0.290 0.000 0.914 173 S CB -0.102 62.820 63.200 -0.462 0.000 0.776 173 S HN 0.674 nan 8.310 nan 0.000 0.526 174 F N 0.562 120.582 119.950 0.117 0.000 2.522 174 F HA 0.487 5.008 4.527 -0.009 0.000 0.324 174 F C 0.225 176.108 175.800 0.137 0.000 1.077 174 F CA -1.351 56.679 58.000 0.049 0.000 0.944 174 F CB 0.711 39.620 39.000 -0.150 0.000 1.175 174 F HN -0.088 nan 8.300 nan 0.000 0.468 175 I N 4.051 124.747 120.570 0.210 0.000 2.741 175 I HA -0.031 4.136 4.170 -0.005 0.000 0.288 175 I C -0.606 175.671 176.117 0.268 0.000 1.192 175 I CA 0.160 61.566 61.300 0.177 0.000 1.426 175 I CB 0.227 38.287 38.000 0.101 0.000 1.367 175 I HN 0.310 nan 8.210 nan 0.000 0.563 176 I N 7.968 128.669 120.570 0.218 0.000 2.313 176 I HA 0.094 4.261 4.170 -0.005 0.000 0.286 176 I C 0.966 177.163 176.117 0.133 0.000 1.091 176 I CA -0.238 61.188 61.300 0.209 0.000 1.216 176 I CB 0.024 38.112 38.000 0.148 0.000 1.434 176 I HN 0.544 nan 8.210 nan 0.000 0.487 177 T N 2.595 117.227 114.554 0.129 0.000 2.726 177 T HA 0.045 4.392 4.350 -0.005 0.000 0.294 177 T C 1.226 175.943 174.700 0.030 0.000 1.013 177 T CA -0.368 61.769 62.100 0.062 0.000 0.996 177 T CB 0.877 69.764 68.868 0.031 0.000 1.016 177 T HN 0.623 nan 8.240 nan 0.000 0.529 178 Q N 0.759 120.549 119.800 -0.016 0.000 2.541 178 Q HA -0.110 4.227 4.340 -0.005 0.000 0.215 178 Q C 0.365 176.322 176.000 -0.072 0.000 0.977 178 Q CA 1.141 56.921 55.803 -0.039 0.000 0.934 178 Q CB -0.395 28.311 28.738 -0.053 0.000 0.988 178 Q HN 0.658 nan 8.270 nan 0.000 0.521 179 N N 0.169 118.816 118.700 -0.089 0.000 2.268 179 N HA 0.250 4.987 4.740 -0.005 0.000 0.204 179 N C -0.178 175.405 175.510 0.121 0.000 1.124 179 N CA 0.266 53.283 53.050 -0.054 0.000 0.838 179 N CB 0.350 38.725 38.487 -0.187 0.000 0.994 179 N HN 0.349 nan 8.380 nan 0.000 0.489 180 M N -0.269 119.407 119.600 0.127 0.000 2.704 180 M HA 0.549 5.026 4.480 -0.005 0.000 0.284 180 M C -1.241 175.204 176.300 0.241 0.000 1.275 180 M CA -1.126 54.270 55.300 0.160 0.000 0.811 180 M CB 2.552 35.223 32.600 0.117 0.000 1.741 180 M HN -0.054 nan 8.290 nan 0.000 0.458 181 F N -1.546 118.420 119.950 0.027 0.000 2.703 181 F HA 0.762 5.286 4.527 -0.005 0.000 0.308 181 F C -1.824 173.993 175.800 0.029 0.000 1.126 181 F CA -1.241 56.767 58.000 0.014 0.000 0.959 181 F CB 0.650 39.657 39.000 0.013 0.000 1.297 181 F HN 0.601 nan 8.300 nan 0.000 0.441 182 c N 2.400 121.063 118.600 0.106 0.000 2.335 182 c HA 1.018 5.584 4.570 -0.005 0.000 0.363 182 c C 0.191 174.345 174.090 0.107 0.000 1.198 182 c CA 0.369 56.693 56.329 -0.008 0.000 2.279 182 c CB 0.790 43.237 42.510 -0.105 0.000 2.334 182 c HN 1.201 nan 8.230 nan 0.000 0.559 183 A N 1.052 123.937 122.820 0.108 0.000 2.594 183 A HA 0.856 5.173 4.320 -0.005 0.000 0.296 183 A C -0.305 177.395 177.584 0.194 0.000 1.056 183 A CA 0.398 52.499 52.037 0.106 0.000 0.693 183 A CB 0.743 19.741 19.000 -0.003 0.000 1.278 183 A HN 2.294 nan 8.150 nan 0.000 0.408 184 G N -0.138 108.753 108.800 0.152 0.000 2.240 184 G HA2 0.398 4.355 3.960 -0.005 0.000 0.199 184 G HA3 0.398 4.355 3.960 -0.005 0.000 0.199 184 G C 1.041 176.081 174.900 0.233 0.000 1.342 184 G CA 0.819 46.039 45.100 0.200 0.000 1.145 184 G HN 2.217 nan 8.290 nan 0.000 0.477 185 T N -0.605 113.939 114.554 -0.016 0.000 2.812 185 T HA -0.294 4.053 4.350 -0.005 0.000 0.261 185 T C 1.277 175.977 174.700 0.000 0.000 1.031 185 T CA 2.388 64.478 62.100 -0.017 0.000 1.158 185 T CB -0.456 68.409 68.868 -0.005 0.000 0.836 185 T HN 0.784 nan 8.240 nan 0.000 0.488 186 K N 1.770 122.181 120.400 0.018 0.000 2.484 186 K HA -0.046 4.270 4.320 -0.005 0.000 0.280 186 K C 0.365 176.979 176.600 0.022 0.000 1.013 186 K CA -0.072 56.230 56.287 0.024 0.000 1.029 186 K CB 0.328 32.848 32.500 0.033 0.000 0.902 186 K HN 0.153 nan 8.250 nan 0.000 0.481 187 Q N 3.648 123.463 119.800 0.025 0.000 2.634 187 Q HA -0.005 4.331 4.340 -0.005 0.000 0.222 187 Q C -0.871 175.146 176.000 0.028 0.000 1.004 187 Q CA 0.839 56.661 55.803 0.031 0.000 0.965 187 Q CB -0.291 28.475 28.738 0.047 0.000 1.586 187 Q HN 0.511 nan 8.270 nan 0.000 0.409 188 E N 0.783 120.998 120.200 0.025 0.000 2.246 188 E HA 0.471 4.818 4.350 -0.005 0.000 0.266 188 E C -1.195 175.424 176.600 0.031 0.000 0.880 188 E CA -0.499 55.914 56.400 0.022 0.000 0.762 188 E CB 1.761 31.477 29.700 0.026 0.000 1.180 188 E HN 0.027 nan 8.360 nan 0.000 0.416 189 D N 0.848 121.264 120.400 0.026 0.000 2.912 189 D HA 0.313 4.950 4.640 -0.005 0.000 0.263 189 D C -1.409 174.909 176.300 0.028 0.000 1.152 189 D CA -0.354 53.669 54.000 0.039 0.000 0.728 189 D CB 1.247 42.059 40.800 0.021 0.000 1.337 189 D HN 0.451 nan 8.370 nan 0.000 0.435 190 A N 0.475 123.322 122.820 0.045 0.000 2.310 190 A HA 0.705 5.022 4.320 -0.005 0.000 0.260 190 A C 0.247 177.834 177.584 0.004 0.000 1.112 190 A CA 0.095 52.152 52.037 0.034 0.000 0.804 190 A CB 0.492 19.526 19.000 0.056 0.000 1.081 190 A HN 0.803 nan 8.150 nan 0.000 0.499 191 c N -2.221 116.388 118.600 0.014 0.000 3.293 191 c HA 0.559 5.126 4.570 -0.005 0.000 0.362 191 c C -0.540 173.579 174.090 0.049 0.000 1.539 191 c CA -0.497 55.845 56.329 0.022 0.000 1.201 191 c CB 0.931 43.453 42.510 0.021 0.000 1.770 191 c HN 1.078 nan 8.230 nan 0.000 0.440 192 Q N 0.568 120.406 119.800 0.063 0.000 2.304 192 Q HA 0.430 4.767 4.340 -0.005 0.000 0.301 192 Q C 0.935 176.993 176.000 0.098 0.000 1.063 192 Q CA 2.476 58.334 55.803 0.093 0.000 0.947 192 Q CB 0.307 29.100 28.738 0.090 0.000 1.201 192 Q HN 1.744 nan 8.270 nan 0.000 0.389 193 G N 3.597 112.468 108.800 0.118 0.000 2.376 193 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.208 193 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.208 193 G C 0.536 175.492 174.900 0.094 0.000 1.032 193 G CA 0.177 45.343 45.100 0.111 0.000 0.641 193 G HN 0.653 nan 8.290 nan 0.000 0.503 194 D N 1.686 122.139 120.400 0.087 0.000 2.347 194 D HA 0.196 4.833 4.640 -0.005 0.000 0.213 194 D C 1.379 177.723 176.300 0.074 0.000 0.985 194 D CA 0.894 54.941 54.000 0.077 0.000 0.879 194 D CB 0.016 40.857 40.800 0.069 0.000 0.919 194 D HN 0.434 nan 8.370 nan 0.000 0.526 195 S N -0.340 115.416 115.700 0.093 0.000 2.558 195 S HA 0.294 4.761 4.470 -0.005 0.000 0.293 195 S C 1.645 176.232 174.600 -0.022 0.000 1.292 195 S CA 0.566 58.831 58.200 0.109 0.000 1.063 195 S CB 0.941 64.313 63.200 0.287 0.000 0.831 195 S HN 0.450 nan 8.310 nan 0.000 0.499 196 G N 2.000 110.780 108.800 -0.033 0.000 2.234 196 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.260 196 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.260 196 G C 0.497 175.398 174.900 0.002 0.000 0.987 196 G CA 0.031 45.079 45.100 -0.087 0.000 0.625 196 G HN 1.167 nan 8.290 nan 0.000 0.532 197 G N 0.443 109.273 108.800 0.049 0.000 2.683 197 G HA2 0.503 4.459 3.960 -0.005 0.000 0.260 197 G HA3 0.503 4.459 3.960 -0.005 0.000 0.260 197 G C -2.320 172.667 174.900 0.145 0.000 1.238 197 G CA -0.248 44.907 45.100 0.093 0.000 0.934 197 G HN 0.312 nan 8.290 nan 0.000 0.534 198 P HA 0.175 nan 4.420 nan 0.000 0.287 198 P C -0.754 176.644 177.300 0.163 0.000 1.281 198 P CA -0.069 63.133 63.100 0.170 0.000 0.781 198 P CB 0.980 32.806 31.700 0.210 0.000 0.903 199 H N 4.209 123.324 119.070 0.075 0.000 2.708 199 H HA 0.452 5.005 4.556 -0.005 0.000 0.320 199 H C -1.184 174.150 175.328 0.009 0.000 0.991 199 H CA -0.712 55.323 56.048 -0.020 0.000 1.243 199 H CB 0.844 30.495 29.762 -0.184 0.000 1.446 199 H HN 0.178 nan 8.280 nan 0.000 0.502 200 V N 2.684 122.454 119.914 -0.240 0.000 2.960 200 V HA 0.695 4.812 4.120 -0.005 0.000 0.315 200 V C -0.199 175.823 176.094 -0.120 0.000 1.087 200 V CA -0.787 61.453 62.300 -0.100 0.000 0.982 200 V CB 1.856 33.547 31.823 -0.220 0.000 1.039 200 V HN 0.702 nan 8.190 nan 0.000 0.437 201 T N 2.762 117.340 114.554 0.040 0.000 2.841 201 T HA 0.548 4.895 4.350 -0.005 0.000 0.283 201 T C -0.440 174.274 174.700 0.023 0.000 1.000 201 T CA -0.511 61.621 62.100 0.052 0.000 0.977 201 T CB 1.567 70.525 68.868 0.150 0.000 0.979 201 T HN 0.939 nan 8.240 nan 0.000 0.446 202 R N 2.336 122.756 120.500 -0.132 0.000 2.368 202 R HA 0.570 4.907 4.340 -0.005 0.000 0.302 202 R C -1.668 174.630 176.300 -0.003 0.000 1.002 202 R CA -0.549 55.326 56.100 -0.376 0.000 0.929 202 R CB 0.589 30.418 30.300 -0.786 0.000 1.073 202 R HN 0.610 nan 8.270 nan 0.000 0.464 203 F N 4.695 124.627 119.950 -0.031 0.000 2.828 203 F HA 0.258 4.782 4.527 -0.005 0.000 0.355 203 F C -0.424 175.445 175.800 0.114 0.000 1.200 203 F CA -0.525 57.522 58.000 0.077 0.000 1.062 203 F CB 0.767 39.881 39.000 0.190 0.000 1.351 203 F HN 0.826 nan 8.300 nan 0.000 0.504 204 K N 4.448 124.601 120.400 -0.410 0.000 3.230 204 K HA -0.225 4.092 4.320 -0.005 0.000 0.285 204 K C -0.232 176.321 176.600 -0.078 0.000 1.196 204 K CA 1.142 57.261 56.287 -0.281 0.000 0.838 204 K CB -0.881 31.438 32.500 -0.301 0.000 1.262 204 K HN 0.935 nan 8.250 nan 0.000 0.492 205 D N -2.200 118.155 120.400 -0.076 0.000 2.981 205 D HA -0.111 4.526 4.640 -0.005 0.000 0.203 205 D C -0.535 175.830 176.300 0.109 0.000 1.049 205 D CA 1.800 55.813 54.000 0.021 0.000 1.003 205 D CB -0.914 39.925 40.800 0.065 0.000 1.085 205 D HN 0.345 nan 8.370 nan 0.000 0.432 206 T N 0.700 115.287 114.554 0.054 0.000 2.807 206 T HA 0.497 4.844 4.350 -0.005 0.000 0.279 206 T C -0.419 174.246 174.700 -0.059 0.000 0.993 206 T CA -0.388 61.750 62.100 0.063 0.000 0.970 206 T CB 1.181 70.067 68.868 0.030 0.000 0.950 206 T HN -0.113 nan 8.240 nan 0.000 0.441 207 Y N 2.266 122.402 120.300 -0.274 0.000 2.328 207 Y HA 0.578 5.124 4.550 -0.005 0.000 0.337 207 Y C -0.263 175.303 175.900 -0.556 0.000 1.008 207 Y CA -1.321 56.562 58.100 -0.361 0.000 1.129 207 Y CB 0.566 38.614 38.460 -0.686 0.000 1.185 207 Y HN 0.541 nan 8.280 nan 0.000 0.476 208 F N 1.359 121.268 119.950 -0.069 0.000 2.492 208 F HA 0.550 5.074 4.527 -0.006 0.000 0.327 208 F C -0.272 175.495 175.800 -0.055 0.000 1.079 208 F CA -1.475 56.505 58.000 -0.032 0.000 0.967 208 F CB 1.294 40.352 39.000 0.096 0.000 1.169 208 F HN 0.050 nan 8.300 nan 0.000 0.472 209 V N 1.305 121.299 119.914 0.133 0.000 2.479 209 V HA 0.124 4.241 4.120 -0.005 0.000 0.281 209 V C 0.568 176.787 176.094 0.209 0.000 1.031 209 V CA 0.182 62.555 62.300 0.120 0.000 1.038 209 V CB 0.282 32.176 31.823 0.119 0.000 0.981 209 V HN 1.025 nan 8.190 nan 0.000 0.478 210 T N 0.259 114.981 114.554 0.279 0.000 3.004 210 T HA 0.552 4.898 4.350 -0.005 0.000 0.266 210 T C 0.601 175.515 174.700 0.357 0.000 0.986 210 T CA 0.352 62.627 62.100 0.292 0.000 0.902 210 T CB 0.693 69.755 68.868 0.324 0.000 1.118 210 T HN 1.156 nan 8.240 nan 0.000 0.522 211 G N 0.577 109.615 108.800 0.396 0.000 2.506 211 G HA2 0.591 4.548 3.960 -0.005 0.000 0.292 211 G HA3 0.591 4.548 3.960 -0.005 0.000 0.292 211 G C -2.256 172.828 174.900 0.307 0.000 1.425 211 G CA -0.977 44.339 45.100 0.360 0.000 0.788 211 G HN 0.286 nan 8.290 nan 0.000 0.490 212 I N 0.587 121.323 120.570 0.277 0.000 2.466 212 I HA 0.311 4.478 4.170 -0.005 0.000 0.289 212 I C 0.151 176.424 176.117 0.260 0.000 1.026 212 I CA -1.100 60.338 61.300 0.229 0.000 1.078 212 I CB 2.317 40.394 38.000 0.128 0.000 1.249 212 I HN 0.248 nan 8.210 nan 0.000 0.429 213 V N 5.213 125.286 119.914 0.264 0.000 2.475 213 V HA -0.055 4.062 4.120 -0.005 0.000 0.292 213 V C 0.921 177.036 176.094 0.036 0.000 1.003 213 V CA 0.734 63.088 62.300 0.090 0.000 1.120 213 V CB 0.630 32.517 31.823 0.107 0.000 0.937 213 V HN 0.967 nan 8.190 nan 0.000 0.476 214 S N 5.217 120.858 115.700 -0.097 0.000 2.559 214 S HA 0.330 4.796 4.470 -0.005 0.000 0.212 214 S C 0.208 174.999 174.600 0.319 0.000 0.994 214 S CA 0.273 58.575 58.200 0.169 0.000 0.903 214 S CB 0.383 63.693 63.200 0.182 0.000 0.861 214 S HN 0.900 nan 8.310 nan 0.000 0.601 215 W N -0.667 120.592 121.300 -0.069 0.000 2.871 215 W HA 0.614 5.276 4.660 0.003 0.000 0.416 215 W C -0.417 175.997 176.519 -0.175 0.000 1.108 215 W CA -0.388 56.895 57.345 -0.104 0.000 1.179 215 W CB 0.255 29.629 29.460 -0.143 0.000 1.479 215 W HN 0.563 nan 8.180 nan 0.000 0.598 216 G N 0.032 108.903 108.800 0.119 0.000 2.356 216 G HA2 0.397 4.354 3.960 -0.005 0.000 0.294 216 G HA3 0.397 4.354 3.960 -0.005 0.000 0.294 216 G C -2.052 172.942 174.900 0.157 0.000 1.423 216 G CA -0.885 44.151 45.100 -0.107 0.000 0.806 216 G HN 0.505 nan 8.290 nan 0.000 0.527 220 c N -0.475 118.133 118.600 0.012 0.000 2.642 220 c HA 0.738 5.305 4.570 -0.005 0.000 0.344 220 c C 1.048 175.143 174.090 0.009 0.000 1.110 220 c CA 0.399 56.732 56.329 0.007 0.000 1.298 220 c CB 0.336 42.857 42.510 0.018 0.000 1.827 220 c HN 2.581 nan 8.230 nan 0.000 0.467 221 A N 2.025 124.842 122.820 -0.004 0.000 2.979 221 A HA -0.228 4.089 4.320 -0.005 0.000 0.260 221 A C 1.293 178.865 177.584 -0.019 0.000 1.282 221 A CA 1.799 53.834 52.037 -0.004 0.000 0.971 221 A CB -1.592 17.420 19.000 0.020 0.000 1.124 221 A HN 0.932 nan 8.150 nan 0.000 0.826 222 R N -1.157 119.325 120.500 -0.030 0.000 1.389 222 R HA 0.259 4.595 4.340 -0.005 0.000 0.059 222 R C 1.990 178.243 176.300 -0.079 0.000 0.439 222 R CA 0.910 56.988 56.100 -0.038 0.000 2.089 222 R CB -0.662 29.621 30.300 -0.028 0.000 0.466 222 R HN 1.451 nan 8.270 nan 0.000 0.773 223 G N 0.808 109.490 108.800 -0.197 0.000 2.340 223 G HA2 -0.307 3.649 3.960 -0.005 0.000 0.302 223 G HA3 -0.307 3.649 3.960 -0.005 0.000 0.302 223 G C -0.088 174.594 174.900 -0.363 0.000 1.027 223 G CA 1.313 46.274 45.100 -0.231 0.000 0.695 223 G HN 0.163 nan 8.290 nan 0.000 0.541 224 K N -1.195 118.941 120.400 -0.439 0.000 2.340 224 K HA 0.735 5.052 4.320 -0.005 0.000 0.244 224 K C -0.679 175.559 176.600 -0.603 0.000 0.973 224 K CA -0.879 55.174 56.287 -0.390 0.000 0.828 224 K CB 1.537 33.950 32.500 -0.144 0.000 1.226 224 K HN 0.124 nan 8.250 nan 0.000 0.437 225 Y N -1.452 118.819 120.300 -0.049 0.000 2.693 225 Y HA 0.567 5.113 4.550 -0.006 0.000 0.331 225 Y C 0.889 176.688 175.900 -0.167 0.000 1.092 225 Y CA -1.148 56.908 58.100 -0.072 0.000 1.131 225 Y CB 1.357 39.786 38.460 -0.052 0.000 1.318 225 Y HN 0.631 nan 8.280 nan 0.000 0.510 226 G N 1.392 110.211 108.800 0.032 0.000 2.338 226 G HA2 0.545 4.502 3.960 -0.005 0.000 0.298 226 G HA3 0.545 4.502 3.960 -0.005 0.000 0.298 226 G C -1.049 173.553 174.900 -0.498 0.000 1.140 226 G CA -0.420 44.526 45.100 -0.257 0.000 0.860 226 G HN 0.312 nan 8.290 nan 0.000 0.470 227 I N 2.077 122.135 120.570 -0.854 0.000 2.336 227 I HA 0.352 4.519 4.170 -0.005 0.000 0.292 227 I C -0.821 174.694 176.117 -1.003 0.000 0.991 227 I CA -1.197 59.532 61.300 -0.951 0.000 1.227 227 I CB 0.683 37.764 38.000 -1.532 0.000 1.366 227 I HN 0.357 nan 8.210 nan 0.000 0.466 228 Y N 2.898 122.805 120.300 -0.656 0.000 2.468 228 Y HA 0.392 4.940 4.550 -0.004 0.000 0.342 228 Y C 0.933 176.607 175.900 -0.376 0.000 1.021 228 Y CA -0.848 56.905 58.100 -0.579 0.000 1.079 228 Y CB 1.566 39.421 38.460 -1.007 0.000 1.226 228 Y HN 0.423 nan 8.280 nan 0.000 0.460 229 T N 2.433 117.016 114.554 0.049 0.000 2.901 229 T HA 0.067 4.414 4.350 -0.005 0.000 0.301 229 T C 0.002 174.896 174.700 0.323 0.000 1.012 229 T CA -0.545 61.652 62.100 0.161 0.000 1.135 229 T CB 0.233 69.165 68.868 0.107 0.000 0.936 229 T HN 0.365 nan 8.240 nan 0.000 0.539 230 K N 3.543 124.198 120.400 0.425 0.000 2.220 230 K HA 0.189 4.505 4.320 -0.005 0.000 0.283 230 K C 1.039 177.900 176.600 0.435 0.000 1.098 230 K CA -0.310 56.248 56.287 0.451 0.000 0.928 230 K CB 0.025 32.683 32.500 0.263 0.000 1.214 230 K HN 0.380 nan 8.250 nan 0.000 0.442 231 V N 2.752 122.898 119.914 0.388 0.000 2.332 231 V HA -0.286 3.831 4.120 -0.005 0.000 0.248 231 V C 2.250 178.507 176.094 0.272 0.000 1.055 231 V CA 2.436 64.958 62.300 0.369 0.000 1.038 231 V CB -0.650 31.343 31.823 0.285 0.000 0.651 231 V HN 0.920 nan 8.190 nan 0.000 0.450 232 T N -0.850 113.779 114.554 0.124 0.000 2.849 232 T HA -0.178 4.168 4.350 -0.005 0.000 0.270 232 T C 1.774 176.459 174.700 -0.024 0.000 1.066 232 T CA 1.430 63.549 62.100 0.032 0.000 1.130 232 T CB -0.475 68.356 68.868 -0.063 0.000 0.864 232 T HN 0.507 nan 8.240 nan 0.000 0.481 233 A N 0.308 123.052 122.820 -0.128 0.000 2.119 233 A HA 0.373 4.690 4.320 -0.005 0.000 0.216 233 A C 1.370 178.620 177.584 -0.556 0.000 1.152 233 A CA 0.287 52.074 52.037 -0.417 0.000 0.708 233 A CB -0.608 17.975 19.000 -0.694 0.000 0.805 233 A HN 0.576 nan 8.150 nan 0.000 0.460 234 F N -0.910 119.120 119.950 0.134 0.000 2.654 234 F HA 0.321 4.845 4.527 -0.006 0.000 0.303 234 F C 1.353 177.332 175.800 0.299 0.000 1.099 234 F CA -0.423 57.718 58.000 0.236 0.000 1.270 234 F CB -0.190 38.934 39.000 0.207 0.000 1.024 234 F HN 0.027 nan 8.300 nan 0.000 0.548 235 L N 0.227 121.632 121.223 0.302 0.000 1.990 235 L HA -0.286 4.051 4.340 -0.005 0.000 0.213 235 L C 2.403 179.409 176.870 0.227 0.000 1.072 235 L CA 1.752 56.736 54.840 0.241 0.000 0.755 235 L CB -0.607 41.544 42.059 0.152 0.000 0.889 235 L HN 0.124 nan 8.230 nan 0.000 0.432 236 K N -1.087 119.435 120.400 0.204 0.000 2.063 236 K HA -0.263 4.054 4.320 -0.005 0.000 0.208 236 K C 1.899 178.629 176.600 0.217 0.000 1.048 236 K CA 2.054 58.443 56.287 0.170 0.000 0.928 236 K CB -0.368 32.221 32.500 0.149 0.000 0.713 236 K HN 0.316 nan 8.250 nan 0.000 0.442 237 W N 1.709 123.105 121.300 0.160 0.000 2.354 237 W HA -0.161 4.497 4.660 -0.004 0.000 0.315 237 W C 1.649 178.235 176.519 0.111 0.000 1.206 237 W CA 1.403 58.852 57.345 0.172 0.000 1.290 237 W CB -0.309 29.356 29.460 0.342 0.000 1.152 237 W HN -0.080 nan 8.180 nan 0.000 0.489 238 I N 0.619 121.406 120.570 0.360 0.000 2.194 238 I HA -0.359 3.808 4.170 -0.005 0.000 0.246 238 I C 2.034 178.071 176.117 -0.133 0.000 1.093 238 I CA 1.903 63.264 61.300 0.102 0.000 1.355 238 I CB -0.624 37.537 38.000 0.268 0.000 1.046 238 I HN -0.021 nan 8.210 nan 0.000 0.413 239 D N 0.497 120.867 120.400 -0.050 0.000 2.117 239 D HA -0.131 4.506 4.640 -0.005 0.000 0.198 239 D C 2.363 178.557 176.300 -0.177 0.000 0.982 239 D CA 1.137 55.081 54.000 -0.094 0.000 0.828 239 D CB -0.091 40.697 40.800 -0.019 0.000 0.967 239 D HN 0.218 nan 8.370 nan 0.000 0.464 240 R N 0.122 120.504 120.500 -0.197 0.000 2.092 240 R HA -0.025 4.312 4.340 -0.005 0.000 0.231 240 R C 2.354 178.446 176.300 -0.346 0.000 1.119 240 R CA 1.231 57.192 56.100 -0.232 0.000 0.970 240 R CB -0.055 30.123 30.300 -0.203 0.000 0.864 240 R HN 0.076 nan 8.270 nan 0.000 0.440 241 S N 0.760 116.130 115.700 -0.551 0.000 2.383 241 S HA -0.095 4.372 4.470 -0.005 0.000 0.227 241 S C 1.898 176.189 174.600 -0.514 0.000 1.026 241 S CA 1.148 58.998 58.200 -0.583 0.000 0.981 241 S CB -0.058 62.593 63.200 -0.915 0.000 0.818 241 S HN 0.240 nan 8.310 nan 0.000 0.472 242 M N 0.809 120.027 119.600 -0.635 0.000 2.254 242 M HA 0.041 4.518 4.480 -0.005 0.000 0.265 242 M C 2.075 178.095 176.300 -0.466 0.000 1.066 242 M CA 1.025 55.711 55.300 -1.022 0.000 1.123 242 M CB -0.159 31.967 32.600 -0.790 0.000 1.388 242 M HN 0.046 nan 8.290 nan 0.000 0.425 243 K N 0.518 120.767 120.400 -0.252 0.000 2.504 243 K HA 0.001 4.318 4.320 -0.005 0.000 0.195 243 K C -0.298 176.259 176.600 -0.071 0.000 1.036 243 K CA 0.732 56.953 56.287 -0.110 0.000 0.984 243 K CB 0.127 32.573 32.500 -0.090 0.000 0.788 243 K HN 0.312 nan 8.250 nan 0.000 0.488 244 T N 0.000 114.499 114.554 -0.092 0.000 3.816 244 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 244 T CA 0.000 62.076 62.100 -0.040 0.000 1.349 244 T CB 0.000 68.829 68.868 -0.064 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658