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 2xbv_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 XEKGEQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMKTR 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 0.000 176.127 176.117 0.016 0.000 1.063 16 I CA 0.000 61.307 61.300 0.013 0.000 1.566 16 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 17 V N 5.279 125.201 119.914 0.013 0.000 2.383 17 V HA 0.816 4.937 4.120 0.001 0.000 0.275 17 V C 0.980 177.085 176.094 0.017 0.000 1.036 17 V CA 0.850 63.159 62.300 0.014 0.000 0.889 17 V CB 0.697 32.508 31.823 -0.021 0.000 0.985 17 V HN 1.181 nan 8.190 nan 0.000 0.459 18 G N 4.068 112.884 108.800 0.026 0.000 2.553 18 G HA2 0.314 4.275 3.960 0.001 0.000 0.242 18 G HA3 0.314 4.275 3.960 0.001 0.000 0.242 18 G C 0.588 175.495 174.900 0.011 0.000 1.277 18 G CA -0.298 44.814 45.100 0.020 0.000 0.910 18 G HN 2.325 nan 8.290 nan 0.000 0.576 19 G N -1.639 107.166 108.800 0.009 0.000 2.601 19 G HA2 0.226 4.187 3.960 0.001 0.000 0.252 19 G HA3 0.226 4.187 3.960 0.001 0.000 0.252 19 G C -0.099 174.796 174.900 -0.007 0.000 1.294 19 G CA 1.371 46.471 45.100 0.000 0.000 0.912 19 G HN 1.722 nan 8.290 nan 0.000 0.574 20 Q N -0.613 119.175 119.800 -0.021 0.000 2.553 20 Q HA 0.508 4.848 4.340 0.001 0.000 0.293 20 Q C -0.738 175.233 176.000 -0.050 0.000 1.038 20 Q CA -0.911 54.876 55.803 -0.028 0.000 0.777 20 Q CB 1.962 30.686 28.738 -0.024 0.000 1.487 20 Q HN 0.674 nan 8.270 nan 0.000 0.426 21 E N 0.429 120.598 120.200 -0.052 0.000 2.373 21 E HA 0.127 4.478 4.350 0.001 0.000 0.267 21 E C -0.721 175.825 176.600 -0.089 0.000 1.032 21 E CA -0.260 56.095 56.400 -0.076 0.000 0.889 21 E CB 0.697 30.363 29.700 -0.057 0.000 0.984 21 E HN 0.371 nan 8.360 nan 0.000 0.425 22 c N 3.700 122.223 118.600 -0.128 0.000 2.648 22 c HA 0.054 4.624 4.570 0.001 0.000 0.419 22 c C 0.892 174.914 174.090 -0.112 0.000 1.352 22 c CA -0.232 56.015 56.329 -0.137 0.000 1.816 22 c CB -0.699 41.696 42.510 -0.191 0.000 2.598 22 c HN 0.621 nan 8.230 nan 0.000 0.598 23 K N 1.415 121.755 120.400 -0.100 0.000 2.117 23 K HA 0.177 4.497 4.320 0.001 0.000 0.240 23 K C -0.091 176.451 176.600 -0.097 0.000 1.031 23 K CA -0.534 55.705 56.287 -0.080 0.000 0.909 23 K CB 0.368 32.830 32.500 -0.063 0.000 1.097 23 K HN 0.573 nan 8.250 nan 0.000 0.492 24 D N 0.001 120.356 120.400 -0.076 0.000 2.487 24 D HA 0.080 4.721 4.640 0.001 0.000 0.243 24 D C 0.916 177.154 176.300 -0.102 0.000 1.154 24 D CA 1.823 55.776 54.000 -0.079 0.000 0.876 24 D CB 0.239 41.008 40.800 -0.051 0.000 1.161 24 D HN 0.665 nan 8.370 nan 0.000 0.478 25 G N 3.373 112.091 108.800 -0.137 0.000 2.184 25 G HA2 -0.377 3.583 3.960 0.001 0.000 0.264 25 G HA3 -0.377 3.583 3.960 0.001 0.000 0.264 25 G C 0.996 175.737 174.900 -0.264 0.000 0.975 25 G CA 0.613 45.607 45.100 -0.177 0.000 0.642 25 G HN 0.590 nan 8.290 nan 0.000 0.536 26 E N -0.903 119.138 120.200 -0.265 0.000 2.158 26 E HA 0.075 4.425 4.350 0.001 0.000 0.191 26 E C 0.776 177.061 176.600 -0.526 0.000 0.982 26 E CA 1.159 57.375 56.400 -0.307 0.000 0.823 26 E CB -0.040 29.541 29.700 -0.198 0.000 0.766 26 E HN 0.539 nan 8.360 nan 0.000 0.468 27 c N 1.941 120.192 118.600 -0.583 0.000 3.276 27 c HA 0.312 4.883 4.570 0.001 0.000 0.226 27 c C -1.706 171.796 174.090 -0.980 0.000 1.502 27 c CA -1.068 54.764 56.329 -0.828 0.000 1.488 27 c CB 0.369 42.625 42.510 -0.423 0.000 2.014 27 c HN 0.359 nan 8.230 nan 0.000 0.492 28 P HA -0.033 nan 4.420 nan 0.000 0.236 28 P C 0.771 177.809 177.300 -0.437 0.000 1.177 28 P CA 0.950 63.656 63.100 -0.657 0.000 0.773 28 P CB 0.016 31.413 31.700 -0.506 0.000 0.878 29 W N -0.370 120.884 121.300 -0.077 0.000 3.256 29 W HA 0.384 5.045 4.660 0.001 0.000 0.269 29 W C 0.597 177.111 176.519 -0.008 0.000 1.310 29 W CA -0.708 56.607 57.345 -0.051 0.000 1.673 29 W CB -1.576 27.850 29.460 -0.057 0.000 1.115 29 W HN -0.122 nan 8.180 nan 0.000 0.686 30 Q N 2.502 122.302 119.800 -0.001 0.000 2.313 30 Q HA 0.469 4.809 4.340 0.001 0.000 0.266 30 Q C -0.380 175.685 176.000 0.108 0.000 0.989 30 Q CA 0.271 56.128 55.803 0.089 0.000 0.890 30 Q CB 0.992 29.732 28.738 0.004 0.000 1.200 30 Q HN 0.249 nan 8.270 nan 0.000 0.396 31 A N 3.833 126.731 122.820 0.130 0.000 2.384 31 A HA 0.776 5.097 4.320 0.001 0.000 0.312 31 A C -1.800 175.839 177.584 0.091 0.000 1.113 31 A CA -0.744 51.357 52.037 0.106 0.000 0.779 31 A CB 1.330 20.387 19.000 0.096 0.000 1.307 31 A HN 0.685 nan 8.150 nan 0.000 0.436 32 L N 1.502 122.751 121.223 0.043 0.000 2.381 32 L HA 0.601 4.941 4.340 0.001 0.000 0.274 32 L C -1.243 175.562 176.870 -0.108 0.000 0.988 32 L CA -0.284 54.530 54.840 -0.043 0.000 0.824 32 L CB 1.471 43.454 42.059 -0.126 0.000 1.263 32 L HN 0.621 nan 8.230 nan 0.000 0.410 33 L N 6.387 127.442 121.223 -0.280 0.000 2.276 33 L HA 0.510 4.850 4.340 0.001 0.000 0.286 33 L C -0.158 176.485 176.870 -0.378 0.000 1.061 33 L CA -0.543 54.085 54.840 -0.354 0.000 0.807 33 L CB 0.906 42.486 42.059 -0.799 0.000 1.177 33 L HN 0.620 nan 8.230 nan 0.000 0.429 34 I N 0.176 120.777 120.570 0.052 0.000 2.474 34 I HA 0.526 4.696 4.170 0.001 0.000 0.294 34 I C -0.234 176.145 176.117 0.436 0.000 1.005 34 I CA -0.867 60.542 61.300 0.183 0.000 1.113 34 I CB 1.709 39.758 38.000 0.081 0.000 1.289 34 I HN 0.552 nan 8.210 nan 0.000 0.436 35 N N 3.491 122.459 118.700 0.448 0.000 2.431 35 N HA 0.169 4.910 4.740 0.001 0.000 0.289 35 N C 0.361 175.968 175.510 0.162 0.000 1.277 35 N CA -0.433 52.799 53.050 0.303 0.000 0.972 35 N CB 0.198 38.752 38.487 0.111 0.000 1.143 35 N HN 0.676 nan 8.380 nan 0.000 0.578 36 E N -0.868 119.389 120.200 0.094 0.000 2.401 36 E HA -0.117 4.233 4.350 0.001 0.000 0.199 36 E C 0.264 176.892 176.600 0.046 0.000 1.023 36 E CA 0.730 57.164 56.400 0.058 0.000 0.859 36 E CB 0.007 29.727 29.700 0.033 0.000 0.780 36 E HN 0.534 nan 8.360 nan 0.000 0.523 37 E N 0.540 120.770 120.200 0.051 0.000 2.489 37 E HA -0.019 4.332 4.350 0.001 0.000 0.193 37 E C 0.153 176.778 176.600 0.043 0.000 1.057 37 E CA 0.005 56.429 56.400 0.040 0.000 0.866 37 E CB -0.051 29.672 29.700 0.038 0.000 0.916 37 E HN 0.241 nan 8.360 nan 0.000 0.500 38 N N 1.188 119.922 118.700 0.058 0.000 2.776 38 N HA -0.178 4.563 4.740 0.001 0.000 0.250 38 N C -0.596 174.936 175.510 0.036 0.000 1.112 38 N CA 0.728 53.804 53.050 0.045 0.000 0.733 38 N CB -1.336 37.163 38.487 0.020 0.000 1.097 38 N HN 0.381 nan 8.380 nan 0.000 0.558 39 E N 0.274 120.517 120.200 0.072 0.000 2.179 39 E HA 0.498 4.849 4.350 0.001 0.000 0.275 39 E C 0.738 177.403 176.600 0.108 0.000 0.945 39 E CA -0.601 55.839 56.400 0.067 0.000 0.792 39 E CB 1.180 30.929 29.700 0.082 0.000 1.125 39 E HN 0.272 nan 8.360 nan 0.000 0.397 40 G N 1.624 110.431 108.800 0.011 0.000 2.406 40 G HA2 0.244 4.205 3.960 0.001 0.000 0.251 40 G HA3 0.244 4.205 3.960 0.001 0.000 0.251 40 G C -0.033 174.909 174.900 0.070 0.000 1.271 40 G CA -0.119 44.948 45.100 -0.054 0.000 0.859 40 G HN 0.619 nan 8.290 nan 0.000 0.540 41 F N -0.900 119.042 119.950 -0.012 0.000 2.880 41 F HA 0.557 5.084 4.527 0.001 0.000 0.346 41 F C 0.215 176.010 175.800 -0.008 0.000 1.054 41 F CA -1.269 56.730 58.000 -0.002 0.000 1.151 41 F CB 0.199 39.193 39.000 -0.010 0.000 1.066 41 F HN 0.497 nan 8.300 nan 0.000 0.566 42 c N 0.689 118.915 118.600 -0.624 0.000 3.285 42 c HA 0.784 5.355 4.570 0.001 0.000 0.325 42 c C 0.645 174.556 174.090 -0.298 0.000 1.304 42 c CA -0.558 55.532 56.329 -0.399 0.000 1.319 42 c CB 1.176 43.386 42.510 -0.499 0.000 1.640 42 c HN 0.690 nan 8.230 nan 0.000 0.477 43 G N 0.040 108.763 108.800 -0.128 0.000 2.531 43 G HA2 0.797 4.758 3.960 0.001 0.000 0.313 43 G HA3 0.797 4.758 3.960 0.001 0.000 0.313 43 G C -0.304 174.569 174.900 -0.045 0.000 1.238 43 G CA 0.175 45.254 45.100 -0.035 0.000 0.994 43 G HN 1.327 nan 8.290 nan 0.000 0.493 44 G N -2.047 106.772 108.800 0.032 0.000 2.649 44 G HA2 0.558 4.519 3.960 0.001 0.000 0.290 44 G HA3 0.558 4.519 3.960 0.001 0.000 0.290 44 G C -1.321 173.656 174.900 0.127 0.000 1.426 44 G CA -0.395 44.744 45.100 0.066 0.000 0.794 44 G HN 0.651 nan 8.290 nan 0.000 0.483 45 T N 1.051 115.694 114.554 0.149 0.000 2.812 45 T HA 0.461 4.811 4.350 0.001 0.000 0.282 45 T C 0.212 175.023 174.700 0.184 0.000 0.990 45 T CA -0.169 62.043 62.100 0.188 0.000 0.960 45 T CB 1.179 70.146 68.868 0.164 0.000 0.948 45 T HN 0.403 nan 8.240 nan 0.000 0.438 46 I N 3.849 124.541 120.570 0.204 0.000 2.533 46 I HA 0.111 4.281 4.170 0.001 0.000 0.284 46 I C 1.098 177.317 176.117 0.170 0.000 1.109 46 I CA 0.011 61.419 61.300 0.181 0.000 1.412 46 I CB 0.674 38.772 38.000 0.164 0.000 1.396 46 I HN 0.596 nan 8.210 nan 0.000 0.543 47 L N 4.957 126.298 121.223 0.196 0.000 2.470 47 L HA 0.162 4.503 4.340 0.001 0.000 0.219 47 L C 0.768 177.767 176.870 0.215 0.000 1.071 47 L CA 0.321 55.272 54.840 0.184 0.000 0.850 47 L CB 0.020 42.202 42.059 0.205 0.000 1.040 47 L HN 0.841 nan 8.230 nan 0.000 0.475 48 S N -2.181 113.702 115.700 0.306 0.000 2.683 48 S HA 0.057 4.528 4.470 0.001 0.000 0.269 48 S C 0.397 175.254 174.600 0.428 0.000 1.165 48 S CA -0.282 58.164 58.200 0.412 0.000 0.840 48 S CB 1.031 64.465 63.200 0.389 0.000 1.169 48 S HN 0.256 nan 8.310 nan 0.000 0.490 49 E N 0.107 120.484 120.200 0.295 0.000 2.209 49 E HA -0.114 4.236 4.350 0.001 0.000 0.196 49 E C 0.633 177.048 176.600 -0.309 0.000 0.993 49 E CA 1.426 57.717 56.400 -0.182 0.000 0.819 49 E CB -0.450 28.961 29.700 -0.482 0.000 0.745 49 E HN 0.567 nan 8.360 nan 0.000 0.477 50 F N -0.837 119.103 119.950 -0.017 0.000 2.727 50 F HA 0.288 4.815 4.527 0.001 0.000 0.302 50 F C -0.018 175.536 175.800 -0.410 0.000 1.107 50 F CA -0.262 57.590 58.000 -0.247 0.000 1.277 50 F CB 0.651 39.431 39.000 -0.367 0.000 1.079 50 F HN -0.139 nan 8.300 nan 0.000 0.594 51 Y N 0.879 121.306 120.300 0.213 0.000 2.393 51 Y HA 0.544 5.094 4.550 0.001 0.000 0.341 51 Y C -0.117 175.866 175.900 0.137 0.000 0.988 51 Y CA -1.414 56.783 58.100 0.163 0.000 1.078 51 Y CB 1.304 39.853 38.460 0.149 0.000 1.203 51 Y HN -0.335 nan 8.280 nan 0.000 0.453 52 I N 4.471 125.205 120.570 0.273 0.000 2.433 52 I HA 0.262 4.433 4.170 0.001 0.000 0.292 52 I C -0.775 175.478 176.117 0.226 0.000 1.001 52 I CA -0.962 60.464 61.300 0.211 0.000 1.119 52 I CB 1.564 39.660 38.000 0.160 0.000 1.289 52 I HN 0.437 nan 8.210 nan 0.000 0.438 53 L N 5.720 127.061 121.223 0.196 0.000 2.289 53 L HA 0.654 4.994 4.340 0.001 0.000 0.285 53 L C 0.086 177.033 176.870 0.128 0.000 1.049 53 L CA 0.763 55.713 54.840 0.183 0.000 0.804 53 L CB 1.410 43.577 42.059 0.181 0.000 1.195 53 L HN 0.803 nan 8.230 nan 0.000 0.428 54 T N 3.060 117.672 114.554 0.096 0.000 2.696 54 T HA 0.811 5.162 4.350 0.001 0.000 0.291 54 T C -1.274 173.396 174.700 -0.050 0.000 1.095 54 T CA -0.110 61.997 62.100 0.012 0.000 1.026 54 T CB 1.267 70.118 68.868 -0.029 0.000 1.390 54 T HN 0.826 nan 8.240 nan 0.000 0.513 55 A N 0.711 123.437 122.820 -0.155 0.000 2.331 55 A HA 0.701 5.022 4.320 0.001 0.000 0.283 55 A C 1.486 178.861 177.584 -0.349 0.000 1.142 55 A CA 0.237 52.124 52.037 -0.249 0.000 0.812 55 A CB 0.256 19.047 19.000 -0.348 0.000 1.074 55 A HN 1.162 nan 8.150 nan 0.000 0.497 56 A N 1.577 124.141 122.820 -0.427 0.000 1.948 56 A HA -0.209 4.111 4.320 0.001 0.000 0.220 56 A C 1.848 179.046 177.584 -0.644 0.000 1.177 56 A CA 1.967 53.686 52.037 -0.530 0.000 0.636 56 A CB -1.081 17.456 19.000 -0.772 0.000 0.815 56 A HN 1.120 nan 8.150 nan 0.000 0.449 57 H N -1.645 116.890 119.070 -0.892 0.000 2.489 57 H HA -0.116 4.440 4.556 0.001 0.000 0.293 57 H C 1.910 177.181 175.328 -0.095 0.000 1.066 57 H CA 1.509 57.194 56.048 -0.605 0.000 1.305 57 H CB -0.868 28.625 29.762 -0.447 0.000 1.386 57 H HN 0.423 nan 8.280 nan 0.000 0.551 58 c N 1.226 119.533 118.600 -0.487 0.000 2.432 58 c HA -0.005 4.565 4.570 0.001 0.000 0.282 58 c C 3.002 177.102 174.090 0.016 0.000 1.388 58 c CA 0.324 56.535 56.329 -0.197 0.000 1.777 58 c CB -1.054 41.274 42.510 -0.303 0.000 1.882 58 c HN 0.516 nan 8.230 nan 0.000 0.520 59 L N -1.173 120.070 121.223 0.034 0.000 2.376 59 L HA -0.091 4.250 4.340 0.001 0.000 0.219 59 L C 1.007 177.926 176.870 0.083 0.000 1.133 59 L CA 0.980 55.858 54.840 0.063 0.000 0.816 59 L CB -0.531 41.574 42.059 0.075 0.000 0.933 59 L HN 0.356 nan 8.230 nan 0.000 0.449 60 Y N 1.025 121.320 120.300 -0.008 0.000 2.871 60 Y HA 0.286 4.836 4.550 0.001 0.000 0.378 60 Y C 1.302 177.185 175.900 -0.029 0.000 1.069 60 Y CA -1.079 57.033 58.100 0.019 0.000 1.662 60 Y CB -1.277 37.225 38.460 0.070 0.000 1.561 60 Y HN 0.013 nan 8.280 nan 0.000 0.483 61 A N 0.603 123.183 122.820 -0.402 0.000 2.573 61 A HA -0.094 4.226 4.320 0.001 0.000 0.250 61 A C 1.604 179.191 177.584 0.006 0.000 1.049 61 A CA 0.107 51.973 52.037 -0.284 0.000 0.767 61 A CB 0.189 18.864 19.000 -0.540 0.000 0.965 61 A HN 0.669 nan 8.150 nan 0.000 0.514 62 K N 1.495 121.904 120.400 0.015 0.000 2.063 62 K HA -0.129 4.191 4.320 0.001 0.000 0.208 62 K C 0.432 177.086 176.600 0.091 0.000 1.048 62 K CA 1.326 57.641 56.287 0.047 0.000 0.928 62 K CB -0.035 32.468 32.500 0.005 0.000 0.713 62 K HN 0.744 nan 8.250 nan 0.000 0.442 63 R N 0.285 120.837 120.500 0.086 0.000 2.534 63 R HA 0.337 4.677 4.340 0.001 0.000 0.301 63 R C -0.915 175.492 176.300 0.179 0.000 0.961 63 R CA -0.604 55.523 56.100 0.046 0.000 0.871 63 R CB 1.215 31.515 30.300 0.001 0.000 1.170 63 R HN -0.035 nan 8.270 nan 0.000 0.446 64 F N -0.778 119.226 119.950 0.088 0.000 2.662 64 F HA 0.665 5.192 4.527 0.001 0.000 0.312 64 F C -1.223 174.651 175.800 0.124 0.000 1.113 64 F CA -1.319 56.781 58.000 0.167 0.000 0.951 64 F CB 1.348 40.568 39.000 0.367 0.000 1.344 64 F HN 0.043 nan 8.300 nan 0.000 0.462 65 K N 0.876 121.447 120.400 0.285 0.000 2.349 65 K HA 0.791 5.111 4.320 0.001 0.000 0.243 65 K C -1.598 175.160 176.600 0.264 0.000 1.058 65 K CA -1.058 55.324 56.287 0.158 0.000 0.871 65 K CB 2.570 35.125 32.500 0.092 0.000 1.337 65 K HN 0.569 nan 8.250 nan 0.000 0.469 66 V N 1.251 121.276 119.914 0.185 0.000 2.540 66 V HA 0.431 4.552 4.120 0.001 0.000 0.302 66 V C -0.180 175.994 176.094 0.134 0.000 1.035 66 V CA -0.903 61.495 62.300 0.164 0.000 0.873 66 V CB 1.822 33.744 31.823 0.164 0.000 0.992 66 V HN 0.554 nan 8.190 nan 0.000 0.428 67 R N 3.365 123.913 120.500 0.080 0.000 2.393 67 R HA 0.770 5.111 4.340 0.001 0.000 0.310 67 R C -0.862 175.485 176.300 0.079 0.000 0.968 67 R CA -0.354 55.785 56.100 0.065 0.000 0.867 67 R CB 1.798 32.095 30.300 -0.004 0.000 1.124 67 R HN 0.690 nan 8.270 nan 0.000 0.450 68 V N 0.926 120.905 119.914 0.109 0.000 2.919 68 V HA 0.768 4.889 4.120 0.001 0.000 0.316 68 V C 0.769 176.911 176.094 0.079 0.000 1.077 68 V CA 0.107 62.466 62.300 0.098 0.000 0.977 68 V CB 1.479 33.366 31.823 0.107 0.000 1.039 68 V HN 0.956 nan 8.190 nan 0.000 0.441 69 G N 1.119 109.958 108.800 0.064 0.000 2.189 69 G HA2 -0.239 3.722 3.960 0.001 0.000 0.267 69 G HA3 -0.239 3.722 3.960 0.001 0.000 0.267 69 G C -0.028 174.904 174.900 0.053 0.000 0.975 69 G CA 0.596 45.722 45.100 0.044 0.000 0.644 69 G HN 1.165 nan 8.290 nan 0.000 0.537 70 D N -0.627 119.826 120.400 0.087 0.000 2.256 70 D HA 0.621 5.261 4.640 0.001 0.000 0.250 70 D C 1.446 177.902 176.300 0.260 0.000 1.093 70 D CA -0.538 53.533 54.000 0.118 0.000 0.882 70 D CB 0.578 41.397 40.800 0.031 0.000 1.185 70 D HN 0.297 nan 8.370 nan 0.000 0.437 71 R N 1.701 122.329 120.500 0.214 0.000 2.435 71 R HA 0.167 4.508 4.340 0.001 0.000 0.221 71 R C -0.064 176.391 176.300 0.259 0.000 0.885 71 R CA -0.288 55.931 56.100 0.198 0.000 1.018 71 R CB 0.494 30.820 30.300 0.043 0.000 1.259 71 R HN 0.233 nan 8.270 nan 0.000 0.597 72 N N 0.500 119.328 118.700 0.213 0.000 2.519 72 N HA 0.007 4.748 4.740 0.001 0.000 0.286 72 N C 0.291 175.859 175.510 0.096 0.000 1.079 72 N CA -0.112 53.040 53.050 0.171 0.000 0.878 72 N CB 1.848 40.386 38.487 0.086 0.000 1.375 72 N HN -0.005 nan 8.380 nan 0.000 0.514 73 T N -0.179 114.413 114.554 0.063 0.000 3.072 73 T HA 0.041 4.391 4.350 0.001 0.000 0.266 73 T C 0.838 175.524 174.700 -0.023 0.000 1.127 73 T CA 0.996 63.054 62.100 -0.070 0.000 1.107 73 T CB 0.023 68.790 68.868 -0.169 0.000 0.910 73 T HN 0.545 nan 8.240 nan 0.000 0.513 74 E N 0.181 120.389 120.200 0.013 0.000 2.447 74 E HA 0.118 4.468 4.350 0.001 0.000 0.195 74 E C 0.257 176.863 176.600 0.010 0.000 1.028 74 E CA 0.207 56.614 56.400 0.012 0.000 0.876 74 E CB 0.323 30.036 29.700 0.022 0.000 0.885 74 E HN 0.419 nan 8.360 nan 0.000 0.500 75 Q N 0.706 120.514 119.800 0.013 0.000 2.337 75 Q HA 0.261 4.602 4.340 0.001 0.000 0.270 75 Q C -1.092 174.912 176.000 0.007 0.000 1.043 75 Q CA -0.189 55.620 55.803 0.011 0.000 0.794 75 Q CB 2.001 30.748 28.738 0.016 0.000 1.281 75 Q HN 0.088 nan 8.270 nan 0.000 0.446 76 E N 2.195 122.396 120.200 0.002 0.000 2.105 76 E HA 0.168 4.519 4.350 0.001 0.000 0.285 76 E C -0.651 175.951 176.600 0.003 0.000 1.055 76 E CA 0.090 56.490 56.400 -0.001 0.000 0.843 76 E CB 0.811 30.508 29.700 -0.005 0.000 1.067 76 E HN 0.344 nan 8.360 nan 0.000 0.398 77 E N 1.135 121.339 120.200 0.006 0.000 2.263 77 E HA 0.370 4.721 4.350 0.001 0.000 0.264 77 E C -0.030 176.573 176.600 0.005 0.000 0.923 77 E CA -1.107 55.297 56.400 0.007 0.000 0.802 77 E CB 1.522 31.228 29.700 0.011 0.000 1.228 77 E HN 0.503 nan 8.360 nan 0.000 0.417 78 G N -0.225 108.577 108.800 0.003 0.000 2.321 78 G HA2 0.265 4.226 3.960 0.001 0.000 0.237 78 G HA3 0.265 4.226 3.960 0.001 0.000 0.237 78 G C 0.885 175.788 174.900 0.006 0.000 1.282 78 G CA 0.538 45.640 45.100 0.003 0.000 0.886 78 G HN 0.727 nan 8.290 nan 0.000 0.528 79 G N 1.435 110.239 108.800 0.008 0.000 2.254 79 G HA2 -0.234 3.727 3.960 0.001 0.000 0.225 79 G HA3 -0.234 3.727 3.960 0.001 0.000 0.225 79 G C 0.354 175.268 174.900 0.024 0.000 1.003 79 G CA 0.291 45.400 45.100 0.016 0.000 0.622 79 G HN 0.799 nan 8.290 nan 0.000 0.507 80 E N 1.116 121.327 120.200 0.019 0.000 2.384 80 E HA 0.506 4.857 4.350 0.001 0.000 0.266 80 E C 0.343 176.954 176.600 0.017 0.000 1.012 80 E CA 0.612 57.025 56.400 0.022 0.000 0.901 80 E CB 1.018 30.724 29.700 0.010 0.000 0.967 80 E HN 0.960 nan 8.360 nan 0.000 0.435 81 A N 2.667 125.509 122.820 0.035 0.000 2.549 81 A HA 0.527 4.847 4.320 0.001 0.000 0.297 81 A C -1.176 176.427 177.584 0.033 0.000 1.061 81 A CA -0.664 51.380 52.037 0.011 0.000 0.690 81 A CB 1.576 20.588 19.000 0.020 0.000 1.287 81 A HN 0.344 nan 8.150 nan 0.000 0.402 82 V N 3.038 122.915 119.914 -0.062 0.000 2.513 82 V HA 0.507 4.627 4.120 0.001 0.000 0.299 82 V C -0.530 175.467 176.094 -0.163 0.000 1.035 82 V CA -0.453 61.830 62.300 -0.029 0.000 0.889 82 V CB 1.547 33.352 31.823 -0.030 0.000 0.988 82 V HN 0.899 nan 8.190 nan 0.000 0.440 83 H N 2.606 121.679 119.070 0.004 0.000 2.600 83 H HA 0.462 5.019 4.556 0.001 0.000 0.357 83 H C -0.674 174.652 175.328 -0.004 0.000 1.106 83 H CA -0.602 55.443 56.048 -0.004 0.000 1.193 83 H CB 2.441 32.202 29.762 -0.002 0.000 1.594 83 H HN 0.670 nan 8.280 nan 0.000 0.526 84 E N 1.391 121.633 120.200 0.069 0.000 2.349 84 E HA 0.258 4.609 4.350 0.001 0.000 0.265 84 E C -0.420 176.190 176.600 0.017 0.000 1.064 84 E CA -0.713 55.694 56.400 0.013 0.000 0.886 84 E CB 1.705 31.395 29.700 -0.018 0.000 1.036 84 E HN 0.159 nan 8.360 nan 0.000 0.413 85 V N 2.499 122.373 119.914 -0.067 0.000 2.407 85 V HA 0.020 4.140 4.120 0.001 0.000 0.278 85 V C 1.067 177.118 176.094 -0.072 0.000 1.037 85 V CA 0.080 62.336 62.300 -0.073 0.000 0.900 85 V CB 1.270 32.980 31.823 -0.189 0.000 0.983 85 V HN 0.825 nan 8.190 nan 0.000 0.459 86 E N 3.891 124.070 120.200 -0.036 0.000 2.127 86 E HA 0.083 4.433 4.350 0.001 0.000 0.191 86 E C -0.095 176.483 176.600 -0.036 0.000 0.964 86 E CA 0.642 57.019 56.400 -0.038 0.000 0.832 86 E CB 0.731 30.411 29.700 -0.034 0.000 0.790 86 E HN 0.535 nan 8.360 nan 0.000 0.465 87 V N 1.587 121.490 119.914 -0.018 0.000 2.760 87 V HA 0.324 4.445 4.120 0.001 0.000 0.309 87 V C -0.666 175.460 176.094 0.053 0.000 1.077 87 V CA -0.961 61.345 62.300 0.010 0.000 0.910 87 V CB 1.929 33.762 31.823 0.018 0.000 1.008 87 V HN -0.068 nan 8.190 nan 0.000 0.424 88 V N 5.646 125.601 119.914 0.068 0.000 2.398 88 V HA 0.519 4.640 4.120 0.001 0.000 0.286 88 V C -0.292 175.880 176.094 0.129 0.000 1.026 88 V CA -0.292 62.086 62.300 0.129 0.000 0.868 88 V CB 1.600 33.511 31.823 0.147 0.000 0.982 88 V HN 0.724 nan 8.190 nan 0.000 0.443 89 I N 5.291 125.964 120.570 0.171 0.000 2.428 89 I HA 0.416 4.586 4.170 0.001 0.000 0.279 89 I C 0.041 176.354 176.117 0.327 0.000 1.040 89 I CA -0.261 61.146 61.300 0.179 0.000 1.171 89 I CB 0.940 38.981 38.000 0.067 0.000 1.312 89 I HN 0.501 nan 8.210 nan 0.000 0.470 90 K N 5.241 125.810 120.400 0.282 0.000 2.156 90 K HA 0.259 4.580 4.320 0.001 0.000 0.271 90 K C 0.042 176.847 176.600 0.342 0.000 0.995 90 K CA -0.639 55.811 56.287 0.272 0.000 0.890 90 K CB 0.865 33.472 32.500 0.179 0.000 1.073 90 K HN 0.480 nan 8.250 nan 0.000 0.454 91 H N 3.774 122.927 119.070 0.138 0.000 3.070 91 H HA -0.076 4.480 4.556 0.001 0.000 0.313 91 H C 0.648 176.039 175.328 0.105 0.000 0.997 91 H CA 1.384 57.436 56.048 0.006 0.000 1.438 91 H CB 0.580 30.087 29.762 -0.426 0.000 1.455 91 H HN 0.848 nan 8.280 nan 0.000 0.575 92 N N 3.864 122.591 118.700 0.044 0.000 2.453 92 N HA -0.108 4.632 4.740 0.001 0.000 0.183 92 N C 0.914 176.492 175.510 0.113 0.000 1.041 92 N CA 0.394 53.502 53.050 0.098 0.000 0.900 92 N CB 0.163 38.669 38.487 0.031 0.000 0.961 92 N HN 0.483 nan 8.380 nan 0.000 0.443 93 R N -0.504 120.110 120.500 0.190 0.000 2.317 93 R HA 0.105 4.446 4.340 0.001 0.000 0.208 93 R C -0.218 176.055 176.300 -0.045 0.000 0.914 93 R CA -0.326 55.658 56.100 -0.193 0.000 1.060 93 R CB -0.038 29.642 30.300 -1.033 0.000 1.015 93 R HN 0.181 nan 8.270 nan 0.000 0.498 94 F N 1.696 121.676 119.950 0.049 0.000 2.572 94 F HA 0.059 4.586 4.527 0.001 0.000 0.370 94 F C 0.195 176.001 175.800 0.011 0.000 1.103 94 F CA 0.642 58.671 58.000 0.049 0.000 1.286 94 F CB 0.884 39.900 39.000 0.027 0.000 1.105 94 F HN -0.272 nan 8.300 nan 0.000 0.583 95 T N 5.566 119.343 114.554 -1.295 0.000 2.956 95 T HA 0.244 4.595 4.350 0.001 0.000 0.312 95 T C 0.463 174.366 174.700 -1.328 0.000 1.151 95 T CA -0.796 60.699 62.100 -1.008 0.000 1.024 95 T CB 1.485 70.114 68.868 -0.399 0.000 1.140 95 T HN 0.790 nan 8.240 nan 0.000 0.473 96 K N 1.588 121.450 120.400 -0.897 0.000 2.362 96 K HA -0.033 4.288 4.320 0.001 0.000 0.200 96 K C 1.795 178.249 176.600 -0.243 0.000 1.046 96 K CA 0.699 56.659 56.287 -0.546 0.000 0.952 96 K CB 0.149 32.484 32.500 -0.275 0.000 0.753 96 K HN 0.703 nan 8.250 nan 0.000 0.466 97 E N 0.457 120.505 120.200 -0.253 0.000 2.085 97 E HA -0.181 4.169 4.350 0.001 0.000 0.194 97 E C 1.441 177.943 176.600 -0.162 0.000 0.994 97 E CA 1.832 58.135 56.400 -0.161 0.000 0.801 97 E CB 0.249 29.876 29.700 -0.122 0.000 0.743 97 E HN 0.371 nan 8.360 nan 0.000 0.453 98 T N -4.252 110.192 114.554 -0.184 0.000 2.959 98 T HA 0.016 4.367 4.350 0.001 0.000 0.254 98 T C 0.407 175.032 174.700 -0.125 0.000 1.003 98 T CA 0.072 62.090 62.100 -0.137 0.000 0.950 98 T CB -0.027 68.805 68.868 -0.061 0.000 1.090 98 T HN 0.251 nan 8.240 nan 0.000 0.503 99 Y N 1.259 121.319 120.300 -0.400 0.000 4.604 99 Y HA -0.158 4.392 4.550 0.001 0.000 0.230 99 Y C 0.359 176.281 175.900 0.036 0.000 1.066 99 Y CA 0.358 58.321 58.100 -0.229 0.000 1.990 99 Y CB -2.112 36.073 38.460 -0.459 0.000 1.619 99 Y HN 0.413 nan 8.280 nan 0.000 0.649 100 D N -0.574 119.852 120.400 0.044 0.000 2.344 100 D HA 0.301 4.942 4.640 0.001 0.000 0.244 100 D C 0.510 176.945 176.300 0.225 0.000 1.134 100 D CA 0.259 54.305 54.000 0.077 0.000 0.930 100 D CB 0.143 40.964 40.800 0.036 0.000 1.175 100 D HN 0.039 nan 8.370 nan 0.000 0.437 101 F N -0.172 119.818 119.950 0.066 0.000 3.071 101 F HA -0.226 4.301 4.527 0.001 0.000 0.295 101 F C 0.445 176.138 175.800 -0.180 0.000 0.919 101 F CA 0.245 58.127 58.000 -0.197 0.000 1.050 101 F CB -1.474 37.284 39.000 -0.403 0.000 1.040 101 F HN 0.293 nan 8.300 nan 0.000 0.692 102 D N 2.167 122.592 120.400 0.042 0.000 2.608 102 D HA 0.450 5.091 4.640 0.001 0.000 0.224 102 D C -0.017 176.141 176.300 -0.237 0.000 1.123 102 D CA 0.404 54.383 54.000 -0.034 0.000 1.030 102 D CB -0.014 40.894 40.800 0.179 0.000 1.093 102 D HN 0.463 nan 8.370 nan 0.000 0.497 103 I N 0.709 121.060 120.570 -0.366 0.000 2.775 103 I HA 0.667 4.837 4.170 0.001 0.000 0.295 103 I C -1.897 174.090 176.117 -0.217 0.000 1.287 103 I CA -0.575 60.503 61.300 -0.369 0.000 1.029 103 I CB 1.737 39.300 38.000 -0.728 0.000 1.282 103 I HN 0.218 nan 8.210 nan 0.000 0.426 104 A N 5.868 128.689 122.820 0.000 0.000 2.594 104 A HA 0.806 5.127 4.320 0.001 0.000 0.295 104 A C -2.027 175.736 177.584 0.298 0.000 1.071 104 A CA -0.508 51.657 52.037 0.214 0.000 0.685 104 A CB 1.965 21.034 19.000 0.116 0.000 1.285 104 A HN 0.432 nan 8.150 nan 0.000 0.405 105 V N 1.812 121.952 119.914 0.377 0.000 2.604 105 V HA 0.549 4.669 4.120 0.001 0.000 0.305 105 V C -0.641 175.625 176.094 0.286 0.000 1.043 105 V CA -0.403 62.085 62.300 0.314 0.000 0.888 105 V CB 1.589 33.566 31.823 0.257 0.000 0.995 105 V HN 0.732 nan 8.190 nan 0.000 0.429 106 L N 4.665 126.061 121.223 0.287 0.000 2.313 106 L HA 0.647 4.988 4.340 0.001 0.000 0.283 106 L C 0.034 177.002 176.870 0.164 0.000 1.013 106 L CA -0.529 54.447 54.840 0.227 0.000 0.816 106 L CB 1.587 43.782 42.059 0.227 0.000 1.236 106 L HN 0.537 nan 8.230 nan 0.000 0.419 107 R N 3.423 123.949 120.500 0.044 0.000 2.265 107 R HA 0.572 4.913 4.340 0.001 0.000 0.319 107 R C -0.880 175.360 176.300 -0.101 0.000 1.006 107 R CA -0.573 55.376 56.100 -0.251 0.000 0.880 107 R CB 0.863 31.010 30.300 -0.255 0.000 1.077 107 R HN 0.605 nan 8.270 nan 0.000 0.454 108 L N 4.206 125.394 121.223 -0.058 0.000 2.418 108 L HA 0.201 4.542 4.340 0.001 0.000 0.265 108 L C 1.635 178.598 176.870 0.156 0.000 1.143 108 L CA -0.166 54.709 54.840 0.060 0.000 0.809 108 L CB 1.066 43.137 42.059 0.021 0.000 1.124 108 L HN 0.699 nan 8.230 nan 0.000 0.456 109 K N 0.216 120.694 120.400 0.130 0.000 2.103 109 K HA -0.048 4.273 4.320 0.001 0.000 0.204 109 K C 0.492 177.232 176.600 0.233 0.000 1.052 109 K CA 1.095 57.458 56.287 0.126 0.000 0.945 109 K CB 0.233 32.770 32.500 0.062 0.000 0.722 109 K HN 0.831 nan 8.250 nan 0.000 0.443 110 T N -0.055 114.634 114.554 0.225 0.000 2.887 110 T HA 0.443 4.794 4.350 0.001 0.000 0.288 110 T C -2.863 171.788 174.700 -0.082 0.000 1.021 110 T CA -2.338 59.854 62.100 0.153 0.000 1.000 110 T CB 2.100 71.015 68.868 0.079 0.000 1.034 110 T HN -0.107 nan 8.240 nan 0.000 0.467 111 P HA 0.369 nan 4.420 nan 0.000 0.279 111 P C -0.275 176.806 177.300 -0.366 0.000 1.239 111 P CA -0.595 61.971 63.100 -0.891 0.000 0.789 111 P CB 0.683 31.746 31.700 -1.061 0.000 0.933 112 I N 2.000 122.291 120.570 -0.464 0.000 2.588 112 I HA 0.045 4.215 4.170 0.001 0.000 0.283 112 I C 0.866 176.769 176.117 -0.357 0.000 1.119 112 I CA 0.520 61.639 61.300 -0.302 0.000 1.419 112 I CB 0.158 38.005 38.000 -0.256 0.000 1.394 112 I HN 0.223 nan 8.210 nan 0.000 0.562 113 T N 7.022 121.474 114.554 -0.170 0.000 2.727 113 T HA 0.333 4.684 4.350 0.001 0.000 0.298 113 T C -0.137 174.518 174.700 -0.076 0.000 0.942 113 T CA -0.415 61.564 62.100 -0.201 0.000 0.997 113 T CB -0.205 68.615 68.868 -0.080 0.000 0.917 113 T HN 0.071 nan 8.240 nan 0.000 0.487 114 F N 4.683 124.625 119.950 -0.014 0.000 2.529 114 F HA 0.413 4.941 4.527 0.001 0.000 0.365 114 F C 1.397 177.195 175.800 -0.003 0.000 1.102 114 F CA -0.739 57.259 58.000 -0.004 0.000 1.271 114 F CB 0.170 39.174 39.000 0.007 0.000 1.120 114 F HN 0.552 nan 8.300 nan 0.000 0.579 115 R N 1.673 122.292 120.500 0.197 0.000 2.907 115 R HA 0.585 4.925 4.340 0.001 0.000 0.266 115 R C -1.273 175.056 176.300 0.049 0.000 1.031 115 R CA -1.256 54.900 56.100 0.093 0.000 0.904 115 R CB 0.800 31.137 30.300 0.063 0.000 1.358 115 R HN 0.414 nan 8.270 nan 0.000 0.438 116 M N 2.582 122.194 119.600 0.018 0.000 2.269 116 M HA 0.137 4.617 4.480 0.001 0.000 0.350 116 M C -0.263 176.021 176.300 -0.027 0.000 1.429 116 M CA 1.023 56.315 55.300 -0.013 0.000 1.063 116 M CB -0.490 32.102 32.600 -0.014 0.000 1.841 116 M HN 0.737 nan 8.290 nan 0.000 0.455 117 N N 2.066 120.722 118.700 -0.073 0.000 2.948 117 N HA -0.136 4.605 4.740 0.001 0.000 0.239 117 N C -1.359 174.100 175.510 -0.085 0.000 0.954 117 N CA 0.973 53.960 53.050 -0.106 0.000 0.941 117 N CB -1.233 37.212 38.487 -0.069 0.000 1.101 117 N HN 0.487 nan 8.380 nan 0.000 0.579 118 V N -0.041 119.849 119.914 -0.040 0.000 2.501 118 V HA 0.817 4.937 4.120 0.001 0.000 0.277 118 V C -0.230 175.883 176.094 0.032 0.000 1.004 118 V CA -0.197 62.121 62.300 0.031 0.000 0.862 118 V CB 1.553 33.444 31.823 0.114 0.000 1.035 118 V HN 0.379 nan 8.190 nan 0.000 0.448 119 A N 6.310 129.066 122.820 -0.105 0.000 2.604 119 A HA 1.010 5.330 4.320 0.001 0.000 0.295 119 A C -3.286 174.155 177.584 -0.238 0.000 1.067 119 A CA -1.342 50.481 52.037 -0.357 0.000 0.683 119 A CB 2.468 21.344 19.000 -0.208 0.000 1.281 119 A HN 0.421 nan 8.150 nan 0.000 0.407 120 P HA 0.497 nan 4.420 nan 0.000 0.276 120 P C -0.158 177.174 177.300 0.053 0.000 1.244 120 P CA 0.023 63.050 63.100 -0.121 0.000 0.801 120 P CB 1.345 32.920 31.700 -0.209 0.000 1.006 121 A N 1.689 124.521 122.820 0.019 0.000 2.302 121 A HA 0.373 4.694 4.320 0.001 0.000 0.285 121 A C 0.194 177.669 177.584 -0.182 0.000 1.105 121 A CA -0.400 51.461 52.037 -0.293 0.000 0.816 121 A CB -0.105 18.576 19.000 -0.532 0.000 1.067 121 A HN 0.625 nan 8.150 nan 0.000 0.489 122 C N 1.372 120.510 119.300 -0.271 0.000 2.601 122 C HA 0.448 4.908 4.460 0.001 0.000 0.409 122 C C 0.964 175.999 174.990 0.075 0.000 1.293 122 C CA -0.251 58.674 59.018 -0.155 0.000 2.101 122 C CB -0.897 26.570 27.740 -0.456 0.000 2.639 122 C HN 0.740 nan 8.230 nan 0.000 0.592 123 L N 1.385 122.697 121.223 0.149 0.000 2.635 123 L HA 0.449 4.789 4.340 0.001 0.000 0.250 123 L C 0.452 177.501 176.870 0.297 0.000 1.117 123 L CA -0.422 54.543 54.840 0.207 0.000 0.834 123 L CB 0.432 42.578 42.059 0.146 0.000 1.544 123 L HN 0.638 nan 8.230 nan 0.000 0.511 124 E N -0.176 120.084 120.200 0.100 0.000 2.191 124 E HA 0.218 4.569 4.350 0.001 0.000 0.274 124 E C 0.125 176.792 176.600 0.112 0.000 0.948 124 E CA -0.510 55.936 56.400 0.077 0.000 0.802 124 E CB 2.349 32.059 29.700 0.016 0.000 1.137 124 E HN 0.357 nan 8.360 nan 0.000 0.397 125 R N 2.441 122.982 120.500 0.068 0.000 2.103 125 R HA -0.213 4.127 4.340 0.001 0.000 0.234 125 R C 0.935 177.236 176.300 0.002 0.000 1.132 125 R CA 2.225 58.345 56.100 0.033 0.000 0.925 125 R CB -0.056 30.258 30.300 0.023 0.000 0.842 125 R HN 0.567 nan 8.270 nan 0.000 0.430 126 D N -0.612 119.795 120.400 0.012 0.000 2.123 126 D HA -0.214 4.426 4.640 0.001 0.000 0.196 126 D C 1.502 177.783 176.300 -0.032 0.000 0.992 126 D CA 1.253 55.242 54.000 -0.017 0.000 0.833 126 D CB -0.540 40.257 40.800 -0.005 0.000 0.954 126 D HN 0.435 nan 8.370 nan 0.000 0.455 127 W N 1.986 123.186 121.300 -0.167 0.000 2.355 127 W HA -0.136 4.524 4.660 0.001 0.000 0.309 127 W C 2.424 178.766 176.519 -0.295 0.000 1.206 127 W CA 2.353 59.557 57.345 -0.235 0.000 1.284 127 W CB -0.325 28.981 29.460 -0.257 0.000 1.145 127 W HN -0.035 nan 8.180 nan 0.000 0.502 128 A N 0.295 122.985 122.820 -0.217 0.000 1.902 128 A HA -0.228 4.093 4.320 0.001 0.000 0.217 128 A C 1.928 179.238 177.584 -0.457 0.000 1.181 128 A CA 1.889 53.666 52.037 -0.433 0.000 0.623 128 A CB -0.890 18.021 19.000 -0.147 0.000 0.818 128 A HN 0.336 nan 8.150 nan 0.000 0.443 129 E N 0.604 120.621 120.200 -0.305 0.000 2.085 129 E HA -0.136 4.215 4.350 0.001 0.000 0.194 129 E C 1.857 178.247 176.600 -0.350 0.000 0.994 129 E CA 1.527 57.753 56.400 -0.290 0.000 0.801 129 E CB -0.476 29.108 29.700 -0.194 0.000 0.743 129 E HN 0.689 nan 8.360 nan 0.000 0.453 130 S N 0.471 115.945 115.700 -0.377 0.000 2.767 130 S HA 0.095 4.565 4.470 0.001 0.000 0.253 130 S C 1.024 175.325 174.600 -0.499 0.000 1.082 130 S CA -0.105 57.873 58.200 -0.370 0.000 1.148 130 S CB -0.020 63.009 63.200 -0.285 0.000 0.808 130 S HN 0.089 nan 8.310 nan 0.000 0.466 131 M N 0.355 119.602 119.600 -0.588 0.000 2.826 131 M HA -0.219 4.261 4.480 0.001 0.000 0.156 131 M C 1.324 177.119 176.300 -0.841 0.000 0.684 131 M CA 2.201 57.024 55.300 -0.795 0.000 0.593 131 M CB -3.231 29.019 32.600 -0.582 0.000 2.167 131 M HN 0.821 nan 8.290 nan 0.000 0.277 132 T N -2.904 111.308 114.554 -0.570 0.000 3.086 132 T HA 0.184 4.535 4.350 0.001 0.000 0.250 132 T C 0.871 175.383 174.700 -0.313 0.000 1.074 132 T CA -0.074 61.779 62.100 -0.412 0.000 0.988 132 T CB 0.413 69.093 68.868 -0.313 0.000 0.988 132 T HN 0.387 nan 8.240 nan 0.000 0.530 133 Q N 1.409 121.027 119.800 -0.303 0.000 2.443 133 Q HA 0.256 4.597 4.340 0.001 0.000 0.232 133 Q C 1.245 177.262 176.000 0.029 0.000 1.026 133 Q CA -0.102 55.652 55.803 -0.082 0.000 0.924 133 Q CB 1.106 29.863 28.738 0.031 0.000 1.256 133 Q HN 0.286 nan 8.270 nan 0.000 0.519 134 K N 0.003 120.455 120.400 0.087 0.000 2.062 134 K HA -0.074 4.247 4.320 0.001 0.000 0.205 134 K C 0.582 177.322 176.600 0.233 0.000 1.051 134 K CA 1.405 57.765 56.287 0.122 0.000 0.941 134 K CB 0.305 32.843 32.500 0.063 0.000 0.719 134 K HN 0.814 nan 8.250 nan 0.000 0.440 135 T N -3.265 111.412 114.554 0.206 0.000 2.841 135 T HA 0.660 5.011 4.350 0.001 0.000 0.296 135 T C -0.162 174.546 174.700 0.013 0.000 1.166 135 T CA -0.785 61.361 62.100 0.076 0.000 1.007 135 T CB 2.067 70.949 68.868 0.024 0.000 1.253 135 T HN 0.122 nan 8.240 nan 0.000 0.511 136 G N 0.025 108.698 108.800 -0.213 0.000 2.818 136 G HA2 0.691 4.651 3.960 0.001 0.000 0.286 136 G HA3 0.691 4.651 3.960 0.001 0.000 0.286 136 G C -1.494 173.203 174.900 -0.338 0.000 1.364 136 G CA -0.957 43.918 45.100 -0.376 0.000 0.938 136 G HN 0.755 nan 8.290 nan 0.000 0.490 137 I N 0.801 121.153 120.570 -0.365 0.000 2.436 137 I HA 0.419 4.589 4.170 0.001 0.000 0.289 137 I C -0.370 175.633 176.117 -0.190 0.000 1.010 137 I CA -0.869 60.330 61.300 -0.167 0.000 1.098 137 I CB 1.169 39.170 38.000 0.002 0.000 1.266 137 I HN 0.236 nan 8.210 nan 0.000 0.434 138 V N 6.720 126.597 119.914 -0.062 0.000 2.547 138 V HA 0.789 4.910 4.120 0.001 0.000 0.299 138 V C -0.049 176.084 176.094 0.065 0.000 1.040 138 V CA -0.026 62.319 62.300 0.076 0.000 0.913 138 V CB 1.977 33.939 31.823 0.232 0.000 0.992 138 V HN 0.983 nan 8.190 nan 0.000 0.449 139 S N 3.966 119.716 115.700 0.084 0.000 2.627 139 S HA 1.044 5.515 4.470 0.001 0.000 0.283 139 S C -0.335 174.266 174.600 0.001 0.000 1.127 139 S CA -0.159 58.048 58.200 0.012 0.000 0.863 139 S CB 1.860 65.055 63.200 -0.009 0.000 1.121 139 S HN 1.987 nan 8.310 nan 0.000 0.479 140 G N -0.351 108.389 108.800 -0.101 0.000 2.320 140 G HA2 0.406 4.366 3.960 0.001 0.000 0.297 140 G HA3 0.406 4.366 3.960 0.001 0.000 0.297 140 G C -1.238 173.530 174.900 -0.221 0.000 1.344 140 G CA -0.869 44.173 45.100 -0.097 0.000 0.851 140 G HN 0.573 nan 8.290 nan 0.000 0.567 141 F N 1.656 121.607 119.950 0.003 0.000 2.639 141 F HA 0.411 4.938 4.527 0.001 0.000 0.300 141 F C 1.806 177.614 175.800 0.013 0.000 1.109 141 F CA 0.309 58.312 58.000 0.004 0.000 1.335 141 F CB 0.737 39.734 39.000 -0.005 0.000 1.014 141 F HN 0.652 nan 8.300 nan 0.000 0.537 142 G N 0.274 109.157 108.800 0.138 0.000 2.611 142 G HA2 0.224 4.185 3.960 0.001 0.000 0.273 142 G HA3 0.224 4.185 3.960 0.001 0.000 0.273 142 G C 0.039 174.992 174.900 0.088 0.000 1.305 142 G CA -0.764 44.400 45.100 0.107 0.000 1.010 142 G HN 0.139 nan 8.290 nan 0.000 0.509 143 R N -1.005 119.541 120.500 0.077 0.000 2.619 143 R HA 0.036 4.376 4.340 0.001 0.000 0.268 143 R C 1.563 177.902 176.300 0.065 0.000 0.990 143 R CA 0.926 57.070 56.100 0.073 0.000 1.092 143 R CB 0.254 30.594 30.300 0.066 0.000 0.935 143 R HN 0.672 nan 8.270 nan 0.000 0.415 144 T N -1.476 113.127 114.554 0.081 0.000 3.107 144 T HA 0.039 4.390 4.350 0.001 0.000 0.249 144 T C 0.572 175.351 174.700 0.132 0.000 1.096 144 T CA 0.283 62.432 62.100 0.081 0.000 1.012 144 T CB -0.027 68.885 68.868 0.073 0.000 0.977 144 T HN 0.633 nan 8.240 nan 0.000 0.527 148 K N 0.873 121.452 120.400 0.299 0.000 2.356 148 K HA 0.246 4.567 4.320 0.001 0.000 0.195 148 K C 0.822 177.507 176.600 0.142 0.000 1.037 148 K CA 0.705 57.112 56.287 0.199 0.000 1.014 148 K CB 0.744 33.356 32.500 0.186 0.000 0.815 148 K HN 0.151 nan 8.250 nan 0.000 0.507 149 G N 0.589 109.494 108.800 0.175 0.000 2.516 149 G HA2 0.139 4.100 3.960 0.001 0.000 0.276 149 G HA3 0.139 4.100 3.960 0.001 0.000 0.276 149 G C -0.595 174.356 174.900 0.085 0.000 1.390 149 G CA -0.539 44.623 45.100 0.104 0.000 1.050 149 G HN 0.101 nan 8.290 nan 0.000 0.519 150 E N -0.364 119.879 120.200 0.071 0.000 2.280 150 E HA 0.204 4.555 4.350 0.001 0.000 0.264 150 E C -0.082 176.564 176.600 0.077 0.000 1.064 150 E CA -0.342 56.098 56.400 0.067 0.000 0.900 150 E CB 1.001 30.734 29.700 0.054 0.000 1.123 150 E HN 0.375 nan 8.360 nan 0.000 0.418 151 Q N 0.759 120.608 119.800 0.082 0.000 2.392 151 Q HA 0.066 4.407 4.340 0.001 0.000 0.262 151 Q C -0.170 175.895 176.000 0.108 0.000 1.003 151 Q CA 0.093 55.956 55.803 0.100 0.000 0.888 151 Q CB 1.019 29.821 28.738 0.107 0.000 1.260 151 Q HN 0.318 nan 8.270 nan 0.000 0.435 152 S N 0.457 116.235 115.700 0.129 0.000 2.549 152 S HA 0.046 4.517 4.470 0.001 0.000 0.279 152 S C 1.132 175.858 174.600 0.211 0.000 1.321 152 S CA -0.225 58.053 58.200 0.132 0.000 1.054 152 S CB 0.595 63.849 63.200 0.090 0.000 0.899 152 S HN 0.709 nan 8.310 nan 0.000 0.497 153 T N 2.699 117.350 114.554 0.161 0.000 3.088 153 T HA 0.222 4.572 4.350 0.001 0.000 0.259 153 T C 0.534 175.401 174.700 0.278 0.000 1.122 153 T CA 0.070 62.281 62.100 0.184 0.000 1.095 153 T CB -0.015 68.912 68.868 0.098 0.000 0.930 153 T HN 0.430 nan 8.240 nan 0.000 0.508 154 R N 0.969 121.587 120.500 0.198 0.000 2.589 154 R HA 0.523 4.864 4.340 0.001 0.000 0.293 154 R C -0.794 175.407 176.300 -0.164 0.000 0.963 154 R CA -1.314 54.847 56.100 0.102 0.000 0.905 154 R CB 1.364 31.678 30.300 0.022 0.000 1.144 154 R HN 0.206 nan 8.270 nan 0.000 0.459 155 L N 2.603 123.562 121.223 -0.439 0.000 2.477 155 L HA 0.150 4.491 4.340 0.001 0.000 0.272 155 L C -0.237 176.383 176.870 -0.416 0.000 1.157 155 L CA 0.890 55.192 54.840 -0.897 0.000 0.889 155 L CB 0.043 41.639 42.059 -0.771 0.000 1.158 155 L HN 0.410 nan 8.230 nan 0.000 0.473 156 K N 6.310 126.499 120.400 -0.352 0.000 2.221 156 K HA 0.726 5.047 4.320 0.001 0.000 0.243 156 K C -0.697 175.815 176.600 -0.145 0.000 0.968 156 K CA -0.773 55.406 56.287 -0.181 0.000 0.846 156 K CB 1.969 34.402 32.500 -0.111 0.000 1.141 156 K HN 0.734 nan 8.250 nan 0.000 0.434 157 M N 0.614 120.159 119.600 -0.092 0.000 2.619 157 M HA 0.688 5.169 4.480 0.001 0.000 0.297 157 M C -1.592 174.692 176.300 -0.027 0.000 1.229 157 M CA -1.299 53.967 55.300 -0.056 0.000 0.860 157 M CB 1.905 34.467 32.600 -0.062 0.000 1.741 157 M HN 0.449 nan 8.290 nan 0.000 0.462 158 L N 0.900 122.119 121.223 -0.007 0.000 2.526 158 L HA 0.490 4.831 4.340 0.001 0.000 0.263 158 L C -1.344 175.526 176.870 -0.000 0.000 0.943 158 L CA -0.016 54.826 54.840 0.004 0.000 0.859 158 L CB 2.450 44.520 42.059 0.020 0.000 1.313 158 L HN 0.961 nan 8.230 nan 0.000 0.406 159 E N 3.397 123.598 120.200 0.002 0.000 2.259 159 E HA 0.545 4.896 4.350 0.001 0.000 0.281 159 E C -1.093 175.503 176.600 -0.007 0.000 1.037 159 E CA -0.542 55.853 56.400 -0.008 0.000 0.854 159 E CB 1.008 30.714 29.700 0.009 0.000 1.051 159 E HN 0.555 nan 8.360 nan 0.000 0.409 160 V N 2.579 122.470 119.914 -0.039 0.000 2.487 160 V HA 0.572 4.692 4.120 0.001 0.000 0.298 160 V C -2.634 173.427 176.094 -0.056 0.000 1.028 160 V CA -2.788 59.499 62.300 -0.020 0.000 0.860 160 V CB 1.233 33.062 31.823 0.010 0.000 0.991 160 V HN 0.577 nan 8.190 nan 0.000 0.427 161 P HA 0.300 nan 4.420 nan 0.000 0.275 161 P C -0.943 176.351 177.300 -0.010 0.000 1.228 161 P CA 0.048 63.155 63.100 0.011 0.000 0.786 161 P CB 0.181 31.907 31.700 0.044 0.000 0.927 162 Y N 0.650 120.962 120.300 0.020 0.000 2.511 162 Y HA 0.162 4.713 4.550 0.001 0.000 0.332 162 Y C 0.856 176.723 175.900 -0.055 0.000 1.177 162 Y CA 0.535 58.635 58.100 -0.000 0.000 1.422 162 Y CB 0.266 38.690 38.460 -0.060 0.000 1.271 162 Y HN 0.054 nan 8.280 nan 0.000 0.550 163 V N 3.625 123.577 119.914 0.064 0.000 2.513 163 V HA 0.101 4.221 4.120 0.001 0.000 0.299 163 V C -0.306 175.726 176.094 -0.104 0.000 1.035 163 V CA -1.303 60.908 62.300 -0.149 0.000 0.889 163 V CB 1.752 33.280 31.823 -0.491 0.000 0.988 163 V HN 0.730 nan 8.190 nan 0.000 0.440 164 D N 2.674 123.003 120.400 -0.119 0.000 2.525 164 D HA -0.010 4.631 4.640 0.001 0.000 0.235 164 D C 1.350 177.604 176.300 -0.076 0.000 1.137 164 D CA 0.349 54.302 54.000 -0.078 0.000 0.868 164 D CB 0.685 41.445 40.800 -0.066 0.000 1.180 164 D HN 0.529 nan 8.370 nan 0.000 0.465 165 R N 3.091 123.568 120.500 -0.038 0.000 2.091 165 R HA -0.184 4.157 4.340 0.001 0.000 0.238 165 R C 1.295 177.589 176.300 -0.009 0.000 1.136 165 R CA 1.480 57.571 56.100 -0.014 0.000 0.959 165 R CB -0.049 30.250 30.300 -0.002 0.000 0.856 165 R HN 0.579 nan 8.270 nan 0.000 0.437 166 N N -0.025 118.667 118.700 -0.013 0.000 2.142 166 N HA -0.094 4.646 4.740 0.001 0.000 0.186 166 N C 1.762 177.277 175.510 0.009 0.000 1.023 166 N CA 1.516 54.566 53.050 0.001 0.000 0.852 166 N CB -0.187 38.298 38.487 -0.003 0.000 0.998 166 N HN 0.162 nan 8.380 nan 0.000 0.424 167 S N 0.749 116.445 115.700 -0.007 0.000 2.382 167 S HA -0.129 4.341 4.470 0.001 0.000 0.228 167 S C 2.274 176.909 174.600 0.058 0.000 1.027 167 S CA 0.676 58.887 58.200 0.018 0.000 0.991 167 S CB -0.462 62.724 63.200 -0.023 0.000 0.823 167 S HN 0.495 nan 8.310 nan 0.000 0.469 168 c N 2.100 120.692 118.600 -0.014 0.000 2.446 168 c HA -0.005 4.566 4.570 0.001 0.000 0.277 168 c C 2.507 176.664 174.090 0.110 0.000 1.275 168 c CA 0.811 57.174 56.329 0.057 0.000 1.727 168 c CB -1.088 41.400 42.510 -0.036 0.000 2.010 168 c HN 0.528 nan 8.230 nan 0.000 0.486 169 K N 0.260 120.703 120.400 0.071 0.000 2.063 169 K HA -0.126 4.194 4.320 0.001 0.000 0.208 169 K C 1.895 178.538 176.600 0.072 0.000 1.048 169 K CA 1.464 57.797 56.287 0.078 0.000 0.928 169 K CB -0.334 32.199 32.500 0.055 0.000 0.713 169 K HN 0.535 nan 8.250 nan 0.000 0.442 170 L N 1.033 122.294 121.223 0.065 0.000 2.131 170 L HA -0.185 4.156 4.340 0.001 0.000 0.210 170 L C 2.572 179.479 176.870 0.061 0.000 1.092 170 L CA 1.411 56.283 54.840 0.053 0.000 0.759 170 L CB -0.550 41.539 42.059 0.050 0.000 0.903 170 L HN 0.292 nan 8.230 nan 0.000 0.435 171 S N -2.180 113.583 115.700 0.106 0.000 2.489 171 S HA -0.046 4.425 4.470 0.001 0.000 0.228 171 S C 1.116 175.752 174.600 0.061 0.000 0.995 171 S CA 0.109 58.364 58.200 0.091 0.000 0.934 171 S CB -0.055 63.251 63.200 0.177 0.000 0.771 171 S HN 0.257 nan 8.310 nan 0.000 0.522 172 S N 0.452 116.204 115.700 0.087 0.000 2.508 172 S HA 0.480 4.951 4.470 0.001 0.000 0.284 172 S C 0.887 175.487 174.600 0.001 0.000 1.192 172 S CA -0.631 57.634 58.200 0.109 0.000 1.070 172 S CB 1.277 64.610 63.200 0.222 0.000 1.004 172 S HN 0.347 nan 8.310 nan 0.000 0.493 173 S N 3.494 119.115 115.700 -0.131 0.000 2.428 173 S HA 0.142 4.613 4.470 0.001 0.000 0.230 173 S C -0.139 174.075 174.600 -0.643 0.000 1.014 173 S CA 0.859 58.775 58.200 -0.473 0.000 0.957 173 S CB -0.242 62.455 63.200 -0.838 0.000 0.784 173 S HN 0.671 nan 8.310 nan 0.000 0.499 174 F N 0.215 120.209 119.950 0.073 0.000 2.523 174 F HA 0.521 5.048 4.527 0.001 0.000 0.329 174 F C 0.197 176.062 175.800 0.108 0.000 1.061 174 F CA -1.670 56.334 58.000 0.006 0.000 0.967 174 F CB 0.444 39.302 39.000 -0.236 0.000 1.218 174 F HN -0.166 nan 8.300 nan 0.000 0.480 175 I N 3.687 124.401 120.570 0.240 0.000 2.683 175 I HA -0.027 4.144 4.170 0.001 0.000 0.286 175 I C -0.343 175.934 176.117 0.266 0.000 1.175 175 I CA 0.303 61.713 61.300 0.184 0.000 1.429 175 I CB 0.082 38.150 38.000 0.114 0.000 1.371 175 I HN 0.184 nan 8.210 nan 0.000 0.569 176 I N 6.214 126.918 120.570 0.223 0.000 2.304 176 I HA 0.185 4.355 4.170 0.001 0.000 0.291 176 I C 0.737 176.930 176.117 0.128 0.000 1.018 176 I CA -0.275 61.154 61.300 0.216 0.000 1.260 176 I CB 0.724 38.812 38.000 0.148 0.000 1.390 176 I HN 0.577 nan 8.210 nan 0.000 0.475 177 T N 2.957 117.578 114.554 0.112 0.000 2.881 177 T HA 0.240 4.591 4.350 0.001 0.000 0.278 177 T C 0.840 175.547 174.700 0.012 0.000 0.982 177 T CA -0.579 61.543 62.100 0.037 0.000 0.989 177 T CB 1.567 70.426 68.868 -0.016 0.000 1.058 177 T HN 0.455 nan 8.240 nan 0.000 0.529 178 Q N 0.464 120.244 119.800 -0.033 0.000 2.500 178 Q HA 0.008 4.348 4.340 0.001 0.000 0.213 178 Q C 0.987 176.943 176.000 -0.073 0.000 0.974 178 Q CA 0.651 56.426 55.803 -0.046 0.000 0.918 178 Q CB -0.262 28.437 28.738 -0.064 0.000 0.980 178 Q HN 0.593 nan 8.270 nan 0.000 0.505 179 N N -0.240 118.393 118.700 -0.111 0.000 2.322 179 N HA 0.119 4.860 4.740 0.001 0.000 0.194 179 N C 0.103 175.675 175.510 0.104 0.000 1.126 179 N CA 0.303 53.306 53.050 -0.080 0.000 0.845 179 N CB 0.406 38.763 38.487 -0.216 0.000 0.976 179 N HN 0.267 nan 8.380 nan 0.000 0.475 180 M N -0.019 119.639 119.600 0.096 0.000 2.644 180 M HA 0.482 4.963 4.480 0.001 0.000 0.304 180 M C -1.015 175.390 176.300 0.174 0.000 1.215 180 M CA -1.089 54.275 55.300 0.106 0.000 0.871 180 M CB 2.493 35.142 32.600 0.083 0.000 1.740 180 M HN -0.056 nan 8.290 nan 0.000 0.464 181 F N -0.977 118.987 119.950 0.025 0.000 2.643 181 F HA 0.874 5.401 4.527 0.001 0.000 0.314 181 F C -1.663 174.144 175.800 0.011 0.000 1.096 181 F CA -1.271 56.734 58.000 0.009 0.000 0.953 181 F CB 0.967 39.978 39.000 0.018 0.000 1.345 181 F HN 0.546 nan 8.300 nan 0.000 0.468 182 c N 2.208 120.884 118.600 0.126 0.000 2.411 182 c HA 1.006 5.577 4.570 0.001 0.000 0.330 182 c C 0.058 174.204 174.090 0.094 0.000 1.224 182 c CA -0.219 56.112 56.329 0.003 0.000 1.770 182 c CB 0.408 42.873 42.510 -0.074 0.000 2.297 182 c HN 1.143 nan 8.230 nan 0.000 0.507 183 A N 1.770 124.640 122.820 0.082 0.000 2.594 183 A HA 1.007 5.328 4.320 0.001 0.000 0.295 183 A C -0.126 177.554 177.584 0.159 0.000 1.071 183 A CA 0.372 52.436 52.037 0.045 0.000 0.685 183 A CB 1.238 20.140 19.000 -0.164 0.000 1.285 183 A HN 2.370 nan 8.150 nan 0.000 0.405 184 G N -0.356 108.522 108.800 0.129 0.000 2.250 184 G HA2 0.324 4.285 3.960 0.001 0.000 0.196 184 G HA3 0.324 4.285 3.960 0.001 0.000 0.196 184 G C 1.035 176.076 174.900 0.235 0.000 1.308 184 G CA 0.722 45.935 45.100 0.189 0.000 1.207 184 G HN 2.213 nan 8.290 nan 0.000 0.505 185 T N -0.515 114.018 114.554 -0.036 0.000 2.858 185 T HA -0.227 4.124 4.350 0.001 0.000 0.263 185 T C 1.215 175.905 174.700 -0.017 0.000 1.072 185 T CA 2.338 64.416 62.100 -0.037 0.000 1.141 185 T CB -0.383 68.474 68.868 -0.019 0.000 0.821 185 T HN 0.736 nan 8.240 nan 0.000 0.517 186 K N 1.687 122.088 120.400 0.003 0.000 2.484 186 K HA -0.039 4.282 4.320 0.001 0.000 0.280 186 K C 0.240 176.841 176.600 0.002 0.000 1.013 186 K CA -0.025 56.268 56.287 0.011 0.000 1.029 186 K CB 0.311 32.826 32.500 0.025 0.000 0.902 186 K HN 0.230 nan 8.250 nan 0.000 0.481 187 Q N 3.865 123.667 119.800 0.004 0.000 3.254 187 Q HA 0.055 4.396 4.340 0.001 0.000 0.315 187 Q C -0.921 175.081 176.000 0.004 0.000 1.405 187 Q CA 0.632 56.434 55.803 -0.001 0.000 0.966 187 Q CB -0.026 28.720 28.738 0.013 0.000 1.706 187 Q HN 0.509 nan 8.270 nan 0.000 0.525 188 E N 0.763 120.966 120.200 0.005 0.000 2.275 188 E HA 0.448 4.799 4.350 0.001 0.000 0.270 188 E C -1.275 175.337 176.600 0.021 0.000 0.882 188 E CA -0.448 55.961 56.400 0.015 0.000 0.758 188 E CB 1.791 31.506 29.700 0.024 0.000 1.195 188 E HN 0.063 nan 8.360 nan 0.000 0.419 189 D N 0.506 120.919 120.400 0.021 0.000 2.755 189 D HA 0.399 5.040 4.640 0.001 0.000 0.277 189 D C -1.445 174.875 176.300 0.033 0.000 1.261 189 D CA -0.342 53.678 54.000 0.034 0.000 0.759 189 D CB 1.448 42.245 40.800 -0.005 0.000 1.279 189 D HN 0.442 nan 8.370 nan 0.000 0.420 190 A N -0.042 122.807 122.820 0.048 0.000 2.280 190 A HA 0.692 5.013 4.320 0.001 0.000 0.268 190 A C 0.094 177.671 177.584 -0.012 0.000 1.111 190 A CA -0.064 51.991 52.037 0.030 0.000 0.814 190 A CB 0.577 19.599 19.000 0.036 0.000 1.093 190 A HN 0.667 nan 8.150 nan 0.000 0.498 191 c N -1.517 117.082 118.600 -0.003 0.000 3.336 191 c HA 0.529 5.100 4.570 0.001 0.000 0.339 191 c C -0.238 173.865 174.090 0.022 0.000 1.468 191 c CA -0.499 55.828 56.329 -0.005 0.000 1.287 191 c CB 1.030 43.538 42.510 -0.003 0.000 1.682 191 c HN 1.023 nan 8.230 nan 0.000 0.451 192 Q N 0.505 120.324 119.800 0.032 0.000 2.315 192 Q HA 0.389 4.730 4.340 0.001 0.000 0.289 192 Q C 1.118 177.168 176.000 0.083 0.000 1.044 192 Q CA 1.899 57.742 55.803 0.066 0.000 0.920 192 Q CB 0.368 29.145 28.738 0.065 0.000 1.214 192 Q HN 1.517 nan 8.270 nan 0.000 0.392 193 G N 3.593 112.455 108.800 0.104 0.000 2.284 193 G HA2 -0.221 3.740 3.960 0.001 0.000 0.216 193 G HA3 -0.221 3.740 3.960 0.001 0.000 0.216 193 G C 0.454 175.402 174.900 0.081 0.000 1.009 193 G CA 0.225 45.384 45.100 0.099 0.000 0.625 193 G HN 0.735 nan 8.290 nan 0.000 0.501 194 D N 1.450 121.894 120.400 0.073 0.000 2.289 194 D HA 0.153 4.794 4.640 0.001 0.000 0.207 194 D C 1.388 177.720 176.300 0.053 0.000 0.966 194 D CA 0.931 54.969 54.000 0.064 0.000 0.868 194 D CB -0.112 40.719 40.800 0.053 0.000 0.943 194 D HN 0.423 nan 8.370 nan 0.000 0.514 195 S N -0.066 115.673 115.700 0.066 0.000 2.810 195 S HA 0.189 4.660 4.470 0.001 0.000 0.329 195 S C 1.615 176.206 174.600 -0.015 0.000 1.231 195 S CA 0.786 59.042 58.200 0.094 0.000 1.042 195 S CB 0.461 63.803 63.200 0.236 0.000 0.756 195 S HN 0.503 nan 8.310 nan 0.000 0.504 196 G N 2.314 111.098 108.800 -0.027 0.000 2.253 196 G HA2 -0.191 3.769 3.960 0.001 0.000 0.251 196 G HA3 -0.191 3.769 3.960 0.001 0.000 0.251 196 G C 0.452 175.360 174.900 0.014 0.000 0.998 196 G CA 0.050 45.109 45.100 -0.068 0.000 0.621 196 G HN 1.177 nan 8.290 nan 0.000 0.524 197 G N 0.591 109.423 108.800 0.054 0.000 2.621 197 G HA2 0.600 4.561 3.960 0.001 0.000 0.271 197 G HA3 0.600 4.561 3.960 0.001 0.000 0.271 197 G C -2.219 172.780 174.900 0.166 0.000 1.236 197 G CA -0.346 44.817 45.100 0.105 0.000 0.958 197 G HN 0.319 nan 8.290 nan 0.000 0.512 198 P HA 0.181 nan 4.420 nan 0.000 0.282 198 P C -0.938 176.516 177.300 0.257 0.000 1.249 198 P CA -0.198 63.033 63.100 0.218 0.000 0.806 198 P CB 1.175 33.017 31.700 0.237 0.000 0.984 199 H N 2.586 121.751 119.070 0.158 0.000 2.708 199 H HA 0.438 4.994 4.556 0.001 0.000 0.320 199 H C -1.239 174.129 175.328 0.067 0.000 0.991 199 H CA -0.716 55.390 56.048 0.097 0.000 1.243 199 H CB 1.172 30.966 29.762 0.053 0.000 1.446 199 H HN 0.192 nan 8.280 nan 0.000 0.502 200 V N 2.865 122.685 119.914 -0.157 0.000 2.715 200 V HA 0.670 4.791 4.120 0.001 0.000 0.310 200 V C -0.257 175.816 176.094 -0.035 0.000 1.054 200 V CA -0.677 61.586 62.300 -0.062 0.000 0.928 200 V CB 1.815 33.515 31.823 -0.206 0.000 1.007 200 V HN 0.725 nan 8.190 nan 0.000 0.437 201 T N 3.674 118.304 114.554 0.128 0.000 2.824 201 T HA 0.499 4.849 4.350 0.001 0.000 0.282 201 T C -0.308 174.484 174.700 0.154 0.000 0.993 201 T CA -0.449 61.743 62.100 0.153 0.000 0.967 201 T CB 1.348 70.345 68.868 0.214 0.000 0.960 201 T HN 0.914 nan 8.240 nan 0.000 0.441 202 R N 2.620 123.115 120.500 -0.009 0.000 2.308 202 R HA 0.452 4.793 4.340 0.001 0.000 0.305 202 R C -1.414 174.926 176.300 0.067 0.000 1.053 202 R CA -0.424 55.513 56.100 -0.272 0.000 0.957 202 R CB 0.367 30.325 30.300 -0.571 0.000 1.022 202 R HN 0.550 nan 8.270 nan 0.000 0.461 203 F N 6.496 126.490 119.950 0.074 0.000 2.496 203 F HA 0.290 4.818 4.527 0.001 0.000 0.341 203 F C 0.015 175.899 175.800 0.139 0.000 1.134 203 F CA -0.340 57.753 58.000 0.154 0.000 0.968 203 F CB 0.619 39.789 39.000 0.284 0.000 1.205 203 F HN 0.792 nan 8.300 nan 0.000 0.436 204 K N 2.220 122.282 120.400 -0.563 0.000 5.342 204 K HA -0.265 4.056 4.320 0.001 0.000 0.263 204 K C 0.047 176.531 176.600 -0.194 0.000 0.748 204 K CA 1.998 58.047 56.287 -0.396 0.000 0.857 204 K CB -1.113 31.175 32.500 -0.354 0.000 0.775 204 K HN 0.739 nan 8.250 nan 0.000 0.820 205 D N 1.038 121.372 120.400 -0.110 0.000 2.599 205 D HA 0.187 4.828 4.640 0.001 0.000 0.249 205 D C -0.479 175.781 176.300 -0.068 0.000 1.313 205 D CA -0.008 53.945 54.000 -0.078 0.000 0.815 205 D CB 0.587 41.370 40.800 -0.028 0.000 1.077 205 D HN 0.238 nan 8.370 nan 0.000 0.492 206 T N 0.068 114.561 114.554 -0.102 0.000 2.893 206 T HA 0.386 4.737 4.350 0.001 0.000 0.293 206 T C -1.146 173.345 174.700 -0.348 0.000 1.027 206 T CA -0.479 61.522 62.100 -0.165 0.000 0.988 206 T CB 1.478 70.249 68.868 -0.163 0.000 1.043 206 T HN -0.091 nan 8.240 nan 0.000 0.461 207 Y N 1.479 121.584 120.300 -0.325 0.000 2.328 207 Y HA 0.588 5.139 4.550 0.001 0.000 0.337 207 Y C -0.407 175.122 175.900 -0.618 0.000 1.008 207 Y CA -0.918 56.959 58.100 -0.372 0.000 1.129 207 Y CB 0.724 38.870 38.460 -0.524 0.000 1.185 207 Y HN 0.526 nan 8.280 nan 0.000 0.476 208 F N 1.985 121.922 119.950 -0.022 0.000 2.495 208 F HA 0.431 4.959 4.527 0.001 0.000 0.327 208 F C -0.087 175.693 175.800 -0.033 0.000 1.103 208 F CA -1.233 56.764 58.000 -0.006 0.000 0.949 208 F CB 1.389 40.455 39.000 0.109 0.000 1.142 208 F HN 0.147 nan 8.300 nan 0.000 0.457 209 V N 3.474 123.450 119.914 0.104 0.000 2.521 209 V HA 0.170 4.290 4.120 0.001 0.000 0.286 209 V C 0.609 176.827 176.094 0.206 0.000 1.034 209 V CA 0.899 63.254 62.300 0.093 0.000 1.045 209 V CB 0.799 32.653 31.823 0.052 0.000 0.974 209 V HN 1.029 nan 8.190 nan 0.000 0.480 210 T N 2.605 117.322 114.554 0.271 0.000 2.954 210 T HA 0.464 4.815 4.350 0.001 0.000 0.252 210 T C 0.582 175.505 174.700 0.372 0.000 0.983 210 T CA 0.392 62.659 62.100 0.278 0.000 0.941 210 T CB 0.519 69.551 68.868 0.274 0.000 1.141 210 T HN 1.072 nan 8.240 nan 0.000 0.500 211 G N 0.560 109.633 108.800 0.455 0.000 2.690 211 G HA2 0.693 4.654 3.960 0.001 0.000 0.291 211 G HA3 0.693 4.654 3.960 0.001 0.000 0.291 211 G C -1.861 173.257 174.900 0.363 0.000 1.403 211 G CA -1.012 44.360 45.100 0.453 0.000 0.864 211 G HN 0.338 nan 8.290 nan 0.000 0.480 212 I N 0.797 121.541 120.570 0.290 0.000 2.436 212 I HA 0.254 4.424 4.170 0.001 0.000 0.289 212 I C 0.048 176.259 176.117 0.157 0.000 1.010 212 I CA -1.059 60.365 61.300 0.207 0.000 1.098 212 I CB 2.268 40.338 38.000 0.116 0.000 1.266 212 I HN 0.126 nan 8.210 nan 0.000 0.434 213 V N 5.253 125.245 119.914 0.130 0.000 2.475 213 V HA -0.056 4.064 4.120 0.001 0.000 0.292 213 V C 0.921 176.974 176.094 -0.069 0.000 1.003 213 V CA 0.793 63.022 62.300 -0.118 0.000 1.120 213 V CB 0.666 32.477 31.823 -0.020 0.000 0.937 213 V HN 0.983 nan 8.190 nan 0.000 0.476 214 S N 5.243 120.823 115.700 -0.201 0.000 3.066 214 S HA 0.338 4.809 4.470 0.001 0.000 0.235 214 S C 0.024 174.733 174.600 0.181 0.000 0.995 214 S CA 0.047 58.319 58.200 0.119 0.000 0.835 214 S CB 0.508 63.790 63.200 0.137 0.000 0.814 214 S HN 0.881 nan 8.310 nan 0.000 0.594 215 W N -0.411 120.756 121.300 -0.222 0.000 2.937 215 W HA 0.622 5.282 4.660 0.001 0.000 0.360 215 W C -0.685 175.689 176.519 -0.242 0.000 1.215 215 W CA -0.633 56.546 57.345 -0.275 0.000 1.183 215 W CB 0.373 29.578 29.460 -0.425 0.000 1.458 215 W HN 0.485 nan 8.180 nan 0.000 0.574 216 G N 0.227 109.123 108.800 0.159 0.000 2.579 216 G HA2 0.403 4.363 3.960 0.001 0.000 0.292 216 G HA3 0.403 4.363 3.960 0.001 0.000 0.292 216 G C -2.018 172.991 174.900 0.181 0.000 1.484 216 G CA -0.950 44.181 45.100 0.051 0.000 0.813 216 G HN 0.404 nan 8.290 nan 0.000 0.515 217 E N 0.813 121.118 120.200 0.176 0.000 1.941 217 E HA 0.458 4.809 4.350 0.001 0.000 0.275 217 E C 0.876 177.503 176.600 0.045 0.000 1.113 217 E CA 0.608 57.101 56.400 0.154 0.000 0.878 217 E CB 0.874 30.685 29.700 0.184 0.000 1.070 217 E HN 1.393 nan 8.360 nan 0.000 0.399 221 A N 1.589 124.352 122.820 -0.095 0.000 2.798 221 A HA -0.248 4.073 4.320 0.001 0.000 0.282 221 A C 1.250 178.773 177.584 -0.101 0.000 1.464 221 A CA 2.055 54.039 52.037 -0.089 0.000 0.844 221 A CB -1.231 17.719 19.000 -0.083 0.000 1.006 221 A HN 0.923 nan 8.150 nan 0.000 0.577 222 R N -0.812 119.624 120.500 -0.106 0.000 0.587 222 R HA 0.294 4.634 4.340 0.001 0.000 0.048 222 R C 2.029 178.257 176.300 -0.121 0.000 0.448 222 R CA 0.453 56.494 56.100 -0.098 0.000 2.164 222 R CB -0.717 29.536 30.300 -0.080 0.000 0.482 222 R HN 1.366 nan 8.270 nan 0.000 0.806 223 G N 1.566 110.245 108.800 -0.202 0.000 2.405 223 G HA2 -0.305 3.656 3.960 0.001 0.000 0.330 223 G HA3 -0.305 3.656 3.960 0.001 0.000 0.330 223 G C -0.065 174.625 174.900 -0.350 0.000 0.950 223 G CA 1.273 46.233 45.100 -0.233 0.000 0.735 223 G HN 0.166 nan 8.290 nan 0.000 0.516 224 K N -1.154 118.976 120.400 -0.450 0.000 2.375 224 K HA 0.623 4.943 4.320 0.001 0.000 0.249 224 K C -0.910 175.331 176.600 -0.597 0.000 0.942 224 K CA -0.778 55.267 56.287 -0.402 0.000 0.806 224 K CB 1.748 34.148 32.500 -0.167 0.000 1.227 224 K HN 0.102 nan 8.250 nan 0.000 0.430 225 Y N -1.066 119.199 120.300 -0.058 0.000 2.621 225 Y HA 0.521 5.072 4.550 0.001 0.000 0.334 225 Y C 1.084 176.895 175.900 -0.148 0.000 1.074 225 Y CA -0.940 57.117 58.100 -0.072 0.000 1.149 225 Y CB 1.296 39.723 38.460 -0.055 0.000 1.302 225 Y HN 0.675 nan 8.280 nan 0.000 0.501 226 G N 1.469 110.311 108.800 0.069 0.000 2.372 226 G HA2 0.517 4.478 3.960 0.001 0.000 0.283 226 G HA3 0.517 4.478 3.960 0.001 0.000 0.283 226 G C -0.935 173.770 174.900 -0.324 0.000 1.177 226 G CA -0.431 44.579 45.100 -0.149 0.000 0.842 226 G HN 0.342 nan 8.290 nan 0.000 0.503 227 I N 1.643 121.749 120.570 -0.773 0.000 2.354 227 I HA 0.373 4.544 4.170 0.001 0.000 0.292 227 I C -0.881 174.651 176.117 -0.976 0.000 0.989 227 I CA -1.153 59.582 61.300 -0.942 0.000 1.188 227 I CB 0.895 37.887 38.000 -1.681 0.000 1.342 227 I HN 0.384 nan 8.210 nan 0.000 0.457 228 Y N 2.645 122.491 120.300 -0.757 0.000 2.485 228 Y HA 0.369 4.920 4.550 0.001 0.000 0.345 228 Y C 0.840 176.458 175.900 -0.470 0.000 0.998 228 Y CA -0.830 56.852 58.100 -0.698 0.000 1.059 228 Y CB 1.906 39.587 38.460 -1.298 0.000 1.234 228 Y HN 0.429 nan 8.280 nan 0.000 0.461 229 T N 2.887 117.427 114.554 -0.024 0.000 2.870 229 T HA 0.050 4.401 4.350 0.001 0.000 0.300 229 T C -0.030 174.843 174.700 0.290 0.000 0.989 229 T CA -0.517 61.659 62.100 0.127 0.000 1.139 229 T CB 0.209 69.138 68.868 0.102 0.000 0.920 229 T HN 0.362 nan 8.240 nan 0.000 0.537 230 K N 3.964 124.601 120.400 0.395 0.000 2.220 230 K HA 0.179 4.500 4.320 0.001 0.000 0.283 230 K C 1.009 177.839 176.600 0.383 0.000 1.098 230 K CA -0.322 56.252 56.287 0.478 0.000 0.928 230 K CB 0.088 32.780 32.500 0.321 0.000 1.214 230 K HN 0.384 nan 8.250 nan 0.000 0.442 231 V N 3.036 123.172 119.914 0.370 0.000 2.392 231 V HA -0.291 3.830 4.120 0.001 0.000 0.249 231 V C 2.429 178.670 176.094 0.245 0.000 1.059 231 V CA 2.404 64.912 62.300 0.346 0.000 1.051 231 V CB -0.882 31.113 31.823 0.287 0.000 0.658 231 V HN 0.951 nan 8.190 nan 0.000 0.455 232 T N -0.758 113.866 114.554 0.117 0.000 2.778 232 T HA -0.221 4.130 4.350 0.001 0.000 0.269 232 T C 1.833 176.517 174.700 -0.028 0.000 1.050 232 T CA 1.572 63.691 62.100 0.032 0.000 1.137 232 T CB -0.524 68.315 68.868 -0.048 0.000 0.860 232 T HN 0.512 nan 8.240 nan 0.000 0.468 233 A N 0.327 123.068 122.820 -0.131 0.000 2.067 233 A HA 0.261 4.582 4.320 0.001 0.000 0.219 233 A C 1.432 178.640 177.584 -0.627 0.000 1.158 233 A CA 0.701 52.471 52.037 -0.444 0.000 0.661 233 A CB -0.692 17.883 19.000 -0.708 0.000 0.801 233 A HN 0.601 nan 8.150 nan 0.000 0.452 234 F N -1.357 118.676 119.950 0.138 0.000 2.724 234 F HA 0.335 4.863 4.527 0.001 0.000 0.310 234 F C 1.258 177.234 175.800 0.293 0.000 1.107 234 F CA -0.555 57.587 58.000 0.237 0.000 1.218 234 F CB -0.107 39.005 39.000 0.186 0.000 1.042 234 F HN 0.017 nan 8.300 nan 0.000 0.540 235 L N -0.096 121.299 121.223 0.288 0.000 2.079 235 L HA -0.224 4.116 4.340 0.001 0.000 0.210 235 L C 2.277 179.278 176.870 0.218 0.000 1.081 235 L CA 1.610 56.590 54.840 0.234 0.000 0.752 235 L CB -0.425 41.725 42.059 0.151 0.000 0.896 235 L HN 0.111 nan 8.230 nan 0.000 0.433 236 K N -1.158 119.370 120.400 0.213 0.000 2.057 236 K HA -0.215 4.105 4.320 0.001 0.000 0.206 236 K C 1.913 178.649 176.600 0.225 0.000 1.050 236 K CA 1.583 57.976 56.287 0.177 0.000 0.935 236 K CB -0.272 32.317 32.500 0.148 0.000 0.715 236 K HN 0.268 nan 8.250 nan 0.000 0.439 237 W N 1.549 122.955 121.300 0.178 0.000 2.358 237 W HA -0.135 4.525 4.660 0.001 0.000 0.303 237 W C 1.523 178.127 176.519 0.141 0.000 1.208 237 W CA 1.330 58.797 57.345 0.203 0.000 1.274 237 W CB -0.062 29.642 29.460 0.407 0.000 1.138 237 W HN -0.068 nan 8.180 nan 0.000 0.515 238 I N 0.268 121.085 120.570 0.413 0.000 2.202 238 I HA -0.293 3.878 4.170 0.001 0.000 0.242 238 I C 2.138 178.222 176.117 -0.055 0.000 1.091 238 I CA 2.092 63.509 61.300 0.195 0.000 1.368 238 I CB -0.675 37.504 38.000 0.298 0.000 1.058 238 I HN -0.051 nan 8.210 nan 0.000 0.410 239 D N 0.720 121.123 120.400 0.005 0.000 2.123 239 D HA -0.203 4.437 4.640 0.001 0.000 0.196 239 D C 2.368 178.589 176.300 -0.132 0.000 0.992 239 D CA 1.489 55.457 54.000 -0.052 0.000 0.833 239 D CB 0.101 40.904 40.800 0.004 0.000 0.954 239 D HN 0.119 nan 8.370 nan 0.000 0.455 240 R N -0.196 120.211 120.500 -0.154 0.000 2.075 240 R HA -0.030 4.310 4.340 0.001 0.000 0.232 240 R C 2.514 178.635 176.300 -0.299 0.000 1.126 240 R CA 1.295 57.275 56.100 -0.200 0.000 0.963 240 R CB -0.256 29.926 30.300 -0.197 0.000 0.858 240 R HN 0.120 nan 8.270 nan 0.000 0.435 241 S N 0.951 116.370 115.700 -0.469 0.000 2.382 241 S HA -0.104 4.367 4.470 0.001 0.000 0.228 241 S C 1.841 176.196 174.600 -0.408 0.000 1.027 241 S CA 1.268 59.166 58.200 -0.503 0.000 0.991 241 S CB -0.048 62.694 63.200 -0.763 0.000 0.823 241 S HN 0.276 nan 8.310 nan 0.000 0.469 242 M N 0.238 119.519 119.600 -0.532 0.000 2.562 242 M HA 0.077 4.557 4.480 0.001 0.000 0.257 242 M C 1.704 177.759 176.300 -0.408 0.000 1.099 242 M CA 0.905 55.655 55.300 -0.917 0.000 1.099 242 M CB -0.023 32.125 32.600 -0.753 0.000 1.427 242 M HN 0.124 nan 8.290 nan 0.000 0.489 243 K N -0.765 119.501 120.400 -0.224 0.000 2.348 243 K HA 0.120 4.441 4.320 0.001 0.000 0.194 243 K C 0.208 176.765 176.600 -0.072 0.000 1.052 243 K CA 0.217 56.440 56.287 -0.106 0.000 1.004 243 K CB 0.552 32.997 32.500 -0.092 0.000 0.873 243 K HN 0.162 nan 8.250 nan 0.000 0.523 244 T N 2.239 116.739 114.554 -0.089 0.000 2.928 244 T HA 0.351 4.701 4.350 0.001 0.000 0.305 244 T C 0.272 174.956 174.700 -0.027 0.000 1.035 244 T CA 0.011 62.072 62.100 -0.064 0.000 1.145 244 T CB 0.980 69.794 68.868 -0.090 0.000 0.963 244 T HN 0.406 nan 8.240 nan 0.000 0.545 245 R N 0.000 120.481 120.500 -0.031 0.000 2.786 245 R HA 0.000 4.341 4.340 0.001 0.000 0.208 245 R CA 0.000 nan 56.100 nan 0.000 0.921 245 R CB 0.000 nan 30.300 nan 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535