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 2pr3_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEXGcARGKY GIYTKVTAFL KWIDRSMKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.080 176.117 -0.061 0.000 1.063 16 I CA 0.000 61.284 61.300 -0.026 0.000 1.566 16 I CB 0.000 37.978 38.000 -0.036 0.000 1.214 17 V N 5.556 125.424 119.914 -0.077 0.000 2.406 17 V HA 0.787 4.907 4.120 0.000 0.000 0.272 17 V C 0.985 177.016 176.094 -0.105 0.000 1.043 17 V CA 1.000 63.213 62.300 -0.145 0.000 0.915 17 V CB 0.621 32.360 31.823 -0.140 0.000 0.988 17 V HN 1.182 nan 8.190 nan 0.000 0.466 18 G N 4.192 112.921 108.800 -0.118 0.000 2.512 18 G HA2 0.325 4.285 3.960 0.000 0.000 0.240 18 G HA3 0.325 4.285 3.960 0.000 0.000 0.240 18 G C 0.573 175.445 174.900 -0.046 0.000 1.246 18 G CA -0.295 44.765 45.100 -0.067 0.000 0.919 18 G HN 2.318 nan 8.290 nan 0.000 0.577 19 G N -2.094 106.688 108.800 -0.030 0.000 2.645 19 G HA2 0.322 4.282 3.960 0.000 0.000 0.239 19 G HA3 0.322 4.282 3.960 0.000 0.000 0.239 19 G C -0.273 174.611 174.900 -0.027 0.000 1.331 19 G CA 1.146 46.231 45.100 -0.025 0.000 0.890 19 G HN 1.722 nan 8.290 nan 0.000 0.572 20 Q N -0.396 119.384 119.800 -0.033 0.000 2.495 20 Q HA 0.513 4.853 4.340 0.000 0.000 0.287 20 Q C -0.270 175.698 176.000 -0.053 0.000 1.078 20 Q CA -0.797 54.985 55.803 -0.034 0.000 0.793 20 Q CB 1.710 30.432 28.738 -0.027 0.000 1.459 20 Q HN 0.829 nan 8.270 nan 0.000 0.422 21 E N 0.344 120.513 120.200 -0.052 0.000 2.360 21 E HA 0.140 4.491 4.350 0.000 0.000 0.269 21 E C -0.762 175.785 176.600 -0.087 0.000 1.022 21 E CA -0.239 56.118 56.400 -0.071 0.000 0.887 21 E CB 0.702 30.372 29.700 -0.050 0.000 0.990 21 E HN 0.475 nan 8.360 nan 0.000 0.426 22 c N 6.208 124.732 118.600 -0.127 0.000 2.627 22 c HA 0.160 4.730 4.570 0.000 0.000 0.404 22 c C 0.452 174.470 174.090 -0.119 0.000 1.340 22 c CA -0.633 55.609 56.329 -0.144 0.000 1.758 22 c CB -0.731 41.656 42.510 -0.205 0.000 2.501 22 c HN 0.580 nan 8.230 nan 0.000 0.588 23 K N 1.890 122.229 120.400 -0.102 0.000 2.102 23 K HA 0.173 4.493 4.320 0.000 0.000 0.244 23 K C 0.030 176.572 176.600 -0.097 0.000 1.021 23 K CA -0.493 55.745 56.287 -0.081 0.000 0.913 23 K CB 0.324 32.788 32.500 -0.060 0.000 1.062 23 K HN 0.596 nan 8.250 nan 0.000 0.485 24 D N 0.208 120.564 120.400 -0.074 0.000 2.662 24 D HA 0.041 4.681 4.640 0.000 0.000 0.237 24 D C 1.019 177.258 176.300 -0.102 0.000 1.154 24 D CA 2.019 55.973 54.000 -0.077 0.000 0.861 24 D CB -0.098 40.672 40.800 -0.051 0.000 1.146 24 D HN 0.665 nan 8.370 nan 0.000 0.518 25 G N 3.413 112.131 108.800 -0.137 0.000 2.184 25 G HA2 -0.367 3.593 3.960 0.000 0.000 0.264 25 G HA3 -0.367 3.593 3.960 0.000 0.000 0.264 25 G C 1.018 175.757 174.900 -0.268 0.000 0.975 25 G CA 0.595 45.587 45.100 -0.181 0.000 0.642 25 G HN 0.608 nan 8.290 nan 0.000 0.536 26 E N -1.029 119.011 120.200 -0.266 0.000 2.216 26 E HA 0.077 4.427 4.350 0.000 0.000 0.192 26 E C 0.849 177.123 176.600 -0.543 0.000 0.988 26 E CA 1.103 57.313 56.400 -0.317 0.000 0.834 26 E CB 0.094 29.673 29.700 -0.201 0.000 0.772 26 E HN 0.546 nan 8.360 nan 0.000 0.479 27 c N 1.720 119.951 118.600 -0.614 0.000 3.290 27 c HA 0.216 4.786 4.570 0.000 0.000 0.206 27 c C -1.441 172.054 174.090 -0.992 0.000 1.639 27 c CA -1.107 54.692 56.329 -0.882 0.000 1.408 27 c CB 0.089 42.324 42.510 -0.458 0.000 2.197 27 c HN 0.286 nan 8.230 nan 0.000 0.508 28 P HA -0.100 nan 4.420 nan 0.000 0.225 28 P C 0.782 177.821 177.300 -0.435 0.000 1.148 28 P CA 1.301 64.001 63.100 -0.667 0.000 0.779 28 P CB 0.005 31.396 31.700 -0.516 0.000 0.780 29 W N -0.386 120.872 121.300 -0.069 0.000 3.256 29 W HA 0.378 5.038 4.660 -0.000 0.000 0.269 29 W C 0.690 177.213 176.519 0.007 0.000 1.310 29 W CA -0.655 56.670 57.345 -0.035 0.000 1.673 29 W CB -1.501 27.933 29.460 -0.043 0.000 1.115 29 W HN -0.110 nan 8.180 nan 0.000 0.686 30 Q N 2.546 122.342 119.800 -0.006 0.000 2.313 30 Q HA 0.472 4.813 4.340 0.000 0.000 0.266 30 Q C -0.403 175.667 176.000 0.116 0.000 0.989 30 Q CA 0.265 56.118 55.803 0.083 0.000 0.890 30 Q CB 0.994 29.726 28.738 -0.009 0.000 1.200 30 Q HN 0.241 nan 8.270 nan 0.000 0.396 31 A N 3.883 126.787 122.820 0.141 0.000 2.380 31 A HA 0.775 5.095 4.320 0.000 0.000 0.315 31 A C -1.831 175.816 177.584 0.106 0.000 1.101 31 A CA -0.757 51.352 52.037 0.119 0.000 0.771 31 A CB 1.380 20.444 19.000 0.107 0.000 1.287 31 A HN 0.696 nan 8.150 nan 0.000 0.436 32 L N 1.542 122.796 121.223 0.052 0.000 2.381 32 L HA 0.591 4.931 4.340 0.000 0.000 0.274 32 L C -1.259 175.544 176.870 -0.112 0.000 0.988 32 L CA -0.285 54.529 54.840 -0.042 0.000 0.824 32 L CB 1.441 43.411 42.059 -0.148 0.000 1.263 32 L HN 0.630 nan 8.230 nan 0.000 0.410 33 L N 6.437 127.492 121.223 -0.280 0.000 2.290 33 L HA 0.494 4.834 4.340 0.000 0.000 0.284 33 L C -0.121 176.506 176.870 -0.404 0.000 1.078 33 L CA -0.471 54.144 54.840 -0.374 0.000 0.815 33 L CB 0.917 42.459 42.059 -0.863 0.000 1.162 33 L HN 0.633 nan 8.230 nan 0.000 0.435 34 I N 0.198 120.785 120.570 0.028 0.000 2.474 34 I HA 0.500 4.670 4.170 0.000 0.000 0.294 34 I C -0.258 176.121 176.117 0.437 0.000 1.005 34 I CA -0.932 60.480 61.300 0.185 0.000 1.113 34 I CB 1.785 39.836 38.000 0.084 0.000 1.289 34 I HN 0.531 nan 8.210 nan 0.000 0.436 35 N N 4.048 123.016 118.700 0.446 0.000 2.381 35 N HA 0.112 4.852 4.740 0.000 0.000 0.289 35 N C 0.752 176.363 175.510 0.168 0.000 1.288 35 N CA -0.257 52.969 53.050 0.295 0.000 0.960 35 N CB 0.082 38.635 38.487 0.110 0.000 1.116 35 N HN 0.669 nan 8.380 nan 0.000 0.557 36 E N -0.992 119.269 120.200 0.102 0.000 2.153 36 E HA -0.235 4.115 4.350 0.000 0.000 0.194 36 E C 0.788 177.419 176.600 0.052 0.000 0.988 36 E CA 1.248 57.687 56.400 0.065 0.000 0.811 36 E CB -0.427 29.298 29.700 0.040 0.000 0.746 36 E HN 0.809 nan 8.360 nan 0.000 0.466 37 E N 1.276 121.507 120.200 0.053 0.000 2.494 37 E HA -0.036 4.314 4.350 0.000 0.000 0.193 37 E C -0.403 176.223 176.600 0.043 0.000 1.074 37 E CA 0.199 56.623 56.400 0.040 0.000 0.867 37 E CB -0.716 29.005 29.700 0.035 0.000 0.924 37 E HN 0.302 nan 8.360 nan 0.000 0.502 38 N N 0.261 118.997 118.700 0.060 0.000 2.747 38 N HA -0.249 4.491 4.740 0.000 0.000 0.249 38 N C -0.848 174.685 175.510 0.038 0.000 1.107 38 N CA 0.567 53.646 53.050 0.048 0.000 0.707 38 N CB -0.777 37.721 38.487 0.020 0.000 1.054 38 N HN 0.200 nan 8.380 nan 0.000 0.555 39 E N 0.553 120.798 120.200 0.074 0.000 2.191 39 E HA 0.525 4.875 4.350 0.000 0.000 0.278 39 E C 0.340 177.006 176.600 0.109 0.000 0.972 39 E CA -0.406 56.034 56.400 0.066 0.000 0.804 39 E CB 1.138 30.885 29.700 0.077 0.000 1.110 39 E HN 0.270 nan 8.360 nan 0.000 0.394 40 G N 2.853 111.659 108.800 0.011 0.000 2.442 40 G HA2 0.313 4.273 3.960 0.000 0.000 0.249 40 G HA3 0.313 4.273 3.960 0.000 0.000 0.249 40 G C -0.045 174.906 174.900 0.086 0.000 1.263 40 G CA -0.147 44.925 45.100 -0.046 0.000 0.846 40 G HN 0.645 nan 8.290 nan 0.000 0.555 41 F N -1.232 118.707 119.950 -0.018 0.000 2.925 41 F HA 0.563 5.091 4.527 0.001 0.000 0.359 41 F C 0.136 175.926 175.800 -0.016 0.000 1.038 41 F CA -1.308 56.686 58.000 -0.010 0.000 1.130 41 F CB 0.105 39.090 39.000 -0.024 0.000 1.093 41 F HN 0.536 nan 8.300 nan 0.000 0.561 42 c N 0.419 118.716 118.600 -0.506 0.000 3.312 42 c HA 0.781 5.351 4.570 0.000 0.000 0.332 42 c C 0.550 174.473 174.090 -0.277 0.000 1.340 42 c CA -0.464 55.664 56.329 -0.335 0.000 1.265 42 c CB 1.209 43.462 42.510 -0.428 0.000 1.563 42 c HN 0.710 nan 8.230 nan 0.000 0.471 43 G N -0.180 108.547 108.800 -0.122 0.000 2.705 43 G HA2 0.848 4.808 3.960 0.000 0.000 0.299 43 G HA3 0.848 4.808 3.960 0.000 0.000 0.299 43 G C -0.421 174.457 174.900 -0.036 0.000 1.315 43 G CA 0.109 45.192 45.100 -0.029 0.000 1.045 43 G HN 1.411 nan 8.290 nan 0.000 0.517 44 G N -2.074 106.751 108.800 0.041 0.000 2.623 44 G HA2 0.553 4.513 3.960 0.000 0.000 0.290 44 G HA3 0.553 4.513 3.960 0.000 0.000 0.290 44 G C -1.356 173.621 174.900 0.130 0.000 1.437 44 G CA -0.378 44.763 45.100 0.068 0.000 0.798 44 G HN 0.664 nan 8.290 nan 0.000 0.488 45 T N 0.990 115.635 114.554 0.153 0.000 2.824 45 T HA 0.482 4.832 4.350 0.000 0.000 0.282 45 T C 0.216 175.032 174.700 0.194 0.000 0.993 45 T CA -0.225 61.993 62.100 0.197 0.000 0.967 45 T CB 1.309 70.287 68.868 0.182 0.000 0.960 45 T HN 0.418 nan 8.240 nan 0.000 0.441 46 I N 3.872 124.573 120.570 0.220 0.000 2.517 46 I HA 0.114 4.284 4.170 0.000 0.000 0.285 46 I C 0.981 177.212 176.117 0.190 0.000 1.106 46 I CA 0.030 61.452 61.300 0.203 0.000 1.402 46 I CB 0.679 38.802 38.000 0.206 0.000 1.399 46 I HN 0.599 nan 8.210 nan 0.000 0.535 47 L N 5.089 126.435 121.223 0.205 0.000 2.470 47 L HA 0.166 4.506 4.340 0.000 0.000 0.219 47 L C 0.752 177.748 176.870 0.209 0.000 1.071 47 L CA 0.264 55.215 54.840 0.185 0.000 0.850 47 L CB 0.006 42.186 42.059 0.201 0.000 1.040 47 L HN 0.802 nan 8.230 nan 0.000 0.475 48 S N -2.063 113.811 115.700 0.290 0.000 2.683 48 S HA 0.081 4.551 4.470 0.000 0.000 0.269 48 S C 0.359 175.177 174.600 0.363 0.000 1.165 48 S CA -0.375 58.042 58.200 0.362 0.000 0.840 48 S CB 1.056 64.475 63.200 0.364 0.000 1.169 48 S HN 0.247 nan 8.310 nan 0.000 0.490 49 E N -0.012 120.340 120.200 0.253 0.000 2.265 49 E HA -0.079 4.271 4.350 0.000 0.000 0.196 49 E C 0.422 176.782 176.600 -0.400 0.000 0.996 49 E CA 1.233 57.498 56.400 -0.226 0.000 0.832 49 E CB -0.408 28.971 29.700 -0.535 0.000 0.756 49 E HN 0.562 nan 8.360 nan 0.000 0.491 50 F N -0.701 119.202 119.950 -0.078 0.000 2.724 50 F HA 0.298 4.825 4.527 0.000 0.000 0.306 50 F C -0.099 175.403 175.800 -0.497 0.000 1.100 50 F CA -0.294 57.518 58.000 -0.313 0.000 1.255 50 F CB 0.649 39.386 39.000 -0.437 0.000 1.072 50 F HN -0.142 nan 8.300 nan 0.000 0.589 51 Y N 0.568 120.985 120.300 0.196 0.000 2.429 51 Y HA 0.590 5.140 4.550 0.000 0.000 0.342 51 Y C -0.106 175.871 175.900 0.128 0.000 1.004 51 Y CA -1.491 56.700 58.100 0.150 0.000 1.075 51 Y CB 1.489 40.032 38.460 0.138 0.000 1.214 51 Y HN -0.352 nan 8.280 nan 0.000 0.455 52 I N 4.055 124.798 120.570 0.288 0.000 2.545 52 I HA 0.300 4.470 4.170 0.000 0.000 0.292 52 I C -1.057 175.193 176.117 0.222 0.000 1.040 52 I CA -0.910 60.520 61.300 0.215 0.000 1.068 52 I CB 1.827 39.926 38.000 0.165 0.000 1.251 52 I HN 0.429 nan 8.210 nan 0.000 0.424 53 L N 5.323 126.660 121.223 0.189 0.000 2.295 53 L HA 0.739 5.079 4.340 0.000 0.000 0.285 53 L C -0.066 176.876 176.870 0.121 0.000 1.035 53 L CA 0.649 55.593 54.840 0.174 0.000 0.806 53 L CB 1.615 43.780 42.059 0.176 0.000 1.214 53 L HN 0.806 nan 8.230 nan 0.000 0.426 54 T N 2.900 117.503 114.554 0.080 0.000 2.645 54 T HA 0.816 5.166 4.350 0.000 0.000 0.300 54 T C -1.432 173.218 174.700 -0.083 0.000 1.210 54 T CA -0.048 62.050 62.100 -0.005 0.000 1.034 54 T CB 1.140 69.986 68.868 -0.037 0.000 1.537 54 T HN 0.860 nan 8.240 nan 0.000 0.492 55 A N 0.509 123.209 122.820 -0.199 0.000 2.306 55 A HA 0.754 5.074 4.320 0.000 0.000 0.314 55 A C 1.402 178.691 177.584 -0.491 0.000 1.164 55 A CA 0.217 52.060 52.037 -0.323 0.000 0.822 55 A CB 0.519 19.293 19.000 -0.377 0.000 1.130 55 A HN 1.175 nan 8.150 nan 0.000 0.496 56 A N 1.189 123.635 122.820 -0.624 0.000 1.933 56 A HA -0.162 4.158 4.320 0.000 0.000 0.218 56 A C 1.824 178.709 177.584 -1.165 0.000 1.175 56 A CA 1.830 53.353 52.037 -0.857 0.000 0.628 56 A CB -1.059 17.300 19.000 -1.070 0.000 0.814 56 A HN 1.110 nan 8.150 nan 0.000 0.444 57 H N -1.643 116.654 119.070 -1.288 0.000 2.489 57 H HA -0.104 4.453 4.556 0.000 0.000 0.293 57 H C 1.813 176.914 175.328 -0.378 0.000 1.066 57 H CA 1.466 56.989 56.048 -0.875 0.000 1.305 57 H CB -0.757 28.663 29.762 -0.570 0.000 1.386 57 H HN 0.413 nan 8.280 nan 0.000 0.551 58 c N 1.089 119.245 118.600 -0.740 0.000 2.448 58 c HA 0.034 4.604 4.570 0.000 0.000 0.280 58 c C 3.007 177.002 174.090 -0.158 0.000 1.398 58 c CA 0.174 56.283 56.329 -0.365 0.000 1.774 58 c CB -0.956 41.321 42.510 -0.389 0.000 1.888 58 c HN 0.519 nan 8.230 nan 0.000 0.519 59 L N -1.145 119.943 121.223 -0.225 0.000 2.109 59 L HA -0.078 4.262 4.340 0.000 0.000 0.207 59 L C 0.961 177.953 176.870 0.204 0.000 1.086 59 L CA 1.179 56.004 54.840 -0.025 0.000 0.760 59 L CB -0.605 41.481 42.059 0.045 0.000 0.910 59 L HN 0.442 nan 8.230 nan 0.000 0.437 60 Y N 1.595 121.882 120.300 -0.023 0.000 2.724 60 Y HA 0.338 4.888 4.550 0.000 0.000 0.354 60 Y C 1.218 177.111 175.900 -0.010 0.000 1.270 60 Y CA -1.160 56.950 58.100 0.018 0.000 1.902 60 Y CB -0.568 37.938 38.460 0.076 0.000 1.981 60 Y HN 0.138 nan 8.280 nan 0.000 0.428 61 A N 1.981 124.633 122.820 -0.279 0.000 2.611 61 A HA -0.224 4.096 4.320 0.000 0.000 0.239 61 A C 1.533 179.084 177.584 -0.055 0.000 0.995 61 A CA 0.795 52.626 52.037 -0.343 0.000 0.813 61 A CB 0.205 18.674 19.000 -0.884 0.000 0.880 61 A HN 0.899 nan 8.150 nan 0.000 0.481 62 K N 1.649 122.038 120.400 -0.019 0.000 1.968 62 K HA -0.126 4.194 4.320 0.000 0.000 0.222 62 K C 1.087 177.772 176.600 0.142 0.000 1.043 62 K CA 1.554 57.871 56.287 0.050 0.000 0.991 62 K CB -0.046 32.468 32.500 0.023 0.000 0.744 62 K HN 0.773 nan 8.250 nan 0.000 0.445 63 R N -0.123 120.462 120.500 0.140 0.000 2.778 63 R HA 0.316 4.657 4.340 0.000 0.000 0.277 63 R C -1.333 175.144 176.300 0.296 0.000 0.977 63 R CA -0.532 55.661 56.100 0.156 0.000 0.950 63 R CB 1.091 31.421 30.300 0.050 0.000 1.165 63 R HN 0.303 nan 8.270 nan 0.000 0.474 64 F N -0.579 119.439 119.950 0.114 0.000 2.686 64 F HA 0.586 5.113 4.527 0.000 0.000 0.311 64 F C -1.494 174.383 175.800 0.129 0.000 1.128 64 F CA -1.111 56.997 58.000 0.179 0.000 0.946 64 F CB 1.164 40.384 39.000 0.366 0.000 1.336 64 F HN 0.344 nan 8.300 nan 0.000 0.457 65 K N 0.695 121.241 120.400 0.243 0.000 2.349 65 K HA 0.847 5.167 4.320 0.000 0.000 0.243 65 K C -1.797 174.932 176.600 0.215 0.000 1.058 65 K CA -1.360 54.993 56.287 0.109 0.000 0.871 65 K CB 2.802 35.343 32.500 0.068 0.000 1.337 65 K HN 0.489 nan 8.250 nan 0.000 0.469 66 V N 1.495 121.502 119.914 0.155 0.000 2.487 66 V HA 0.399 4.519 4.120 0.000 0.000 0.298 66 V C -0.552 175.620 176.094 0.130 0.000 1.028 66 V CA -0.821 61.568 62.300 0.149 0.000 0.860 66 V CB 1.468 33.383 31.823 0.154 0.000 0.991 66 V HN 0.592 nan 8.190 nan 0.000 0.427 67 R N 3.655 124.202 120.500 0.078 0.000 2.393 67 R HA 0.799 5.139 4.340 0.000 0.000 0.310 67 R C -0.927 175.420 176.300 0.078 0.000 0.968 67 R CA -0.353 55.785 56.100 0.063 0.000 0.867 67 R CB 1.835 32.130 30.300 -0.009 0.000 1.124 67 R HN 0.684 nan 8.270 nan 0.000 0.450 68 V N 0.787 120.766 119.914 0.108 0.000 2.960 68 V HA 0.790 4.910 4.120 0.000 0.000 0.315 68 V C 0.663 176.806 176.094 0.082 0.000 1.087 68 V CA 0.095 62.456 62.300 0.102 0.000 0.982 68 V CB 1.522 33.413 31.823 0.112 0.000 1.039 68 V HN 0.952 nan 8.190 nan 0.000 0.437 69 G N 1.035 109.875 108.800 0.067 0.000 2.184 69 G HA2 -0.222 3.739 3.960 0.000 0.000 0.264 69 G HA3 -0.222 3.739 3.960 0.000 0.000 0.264 69 G C -0.025 174.907 174.900 0.054 0.000 0.975 69 G CA 0.550 45.677 45.100 0.045 0.000 0.642 69 G HN 1.121 nan 8.290 nan 0.000 0.536 70 D N -0.648 119.807 120.400 0.090 0.000 2.264 70 D HA 0.681 5.321 4.640 0.000 0.000 0.249 70 D C 1.466 177.932 176.300 0.276 0.000 1.070 70 D CA -0.575 53.498 54.000 0.121 0.000 0.912 70 D CB 0.672 41.489 40.800 0.029 0.000 1.193 70 D HN 0.306 nan 8.370 nan 0.000 0.427 71 R N 1.134 121.779 120.500 0.241 0.000 2.635 71 R HA 0.198 4.538 4.340 0.000 0.000 0.241 71 R C 0.116 176.586 176.300 0.283 0.000 0.941 71 R CA -0.239 55.993 56.100 0.220 0.000 1.014 71 R CB 0.569 30.901 30.300 0.052 0.000 1.517 71 R HN 0.353 nan 8.270 nan 0.000 0.594 72 N N 0.892 119.720 118.700 0.215 0.000 2.549 72 N HA 0.027 4.767 4.740 0.000 0.000 0.281 72 N C 0.277 175.836 175.510 0.082 0.000 1.084 72 N CA -0.028 53.118 53.050 0.160 0.000 0.862 72 N CB 1.433 39.970 38.487 0.082 0.000 1.333 72 N HN -0.026 nan 8.380 nan 0.000 0.523 73 T N -0.222 114.360 114.554 0.047 0.000 3.155 73 T HA -0.013 4.337 4.350 0.000 0.000 0.264 73 T C 0.858 175.546 174.700 -0.021 0.000 1.160 73 T CA 0.838 62.900 62.100 -0.062 0.000 1.075 73 T CB 0.044 68.825 68.868 -0.145 0.000 0.921 73 T HN 0.550 nan 8.240 nan 0.000 0.533 74 E N 1.490 121.697 120.200 0.012 0.000 2.041 74 E HA 0.055 4.405 4.350 0.000 0.000 0.202 74 E C 0.962 177.566 176.600 0.006 0.000 0.945 74 E CA -0.072 56.335 56.400 0.010 0.000 0.878 74 E CB 0.007 29.720 29.700 0.021 0.000 0.886 74 E HN 0.733 nan 8.360 nan 0.000 0.487 75 Q N 1.582 121.389 119.800 0.012 0.000 2.421 75 Q HA 0.110 4.450 4.340 0.000 0.000 0.255 75 Q C -0.495 175.508 176.000 0.005 0.000 1.013 75 Q CA -0.027 55.781 55.803 0.008 0.000 0.895 75 Q CB 0.608 29.352 28.738 0.010 0.000 1.271 75 Q HN -0.073 nan 8.270 nan 0.000 0.460 76 E N 0.933 121.134 120.200 0.001 0.000 2.046 76 E HA 0.007 4.358 4.350 0.000 0.000 0.279 76 E C 0.144 176.745 176.600 0.001 0.000 0.989 76 E CA -0.215 56.185 56.400 -0.001 0.000 0.798 76 E CB 0.999 30.695 29.700 -0.005 0.000 1.086 76 E HN 0.737 nan 8.360 nan 0.000 0.399 77 E N 4.220 124.422 120.200 0.004 0.000 2.072 77 E HA -0.066 4.284 4.350 0.000 0.000 0.191 77 E C 1.211 177.812 176.600 0.000 0.000 0.985 77 E CA 1.912 58.315 56.400 0.004 0.000 0.801 77 E CB -0.197 29.508 29.700 0.008 0.000 0.750 77 E HN 0.713 nan 8.360 nan 0.000 0.452 78 G N -1.691 107.109 108.800 -0.001 0.000 2.201 78 G HA2 -0.180 3.780 3.960 0.000 0.000 0.212 78 G HA3 -0.180 3.780 3.960 0.000 0.000 0.212 78 G C 0.999 175.898 174.900 -0.002 0.000 0.994 78 G CA 0.343 45.441 45.100 -0.004 0.000 0.644 78 G HN 0.666 nan 8.290 nan 0.000 0.508 79 G N 0.040 108.841 108.800 0.002 0.000 2.939 79 G HA2 0.451 4.411 3.960 0.000 0.000 0.210 79 G HA3 0.451 4.411 3.960 0.000 0.000 0.210 79 G C 0.453 175.361 174.900 0.014 0.000 1.160 79 G CA 0.701 45.805 45.100 0.007 0.000 0.770 79 G HN 0.523 nan 8.290 nan 0.000 0.543 80 E N 0.173 120.379 120.200 0.010 0.000 2.390 80 E HA 0.584 4.934 4.350 0.000 0.000 0.261 80 E C 0.057 176.662 176.600 0.008 0.000 1.076 80 E CA 0.266 56.674 56.400 0.014 0.000 0.905 80 E CB 1.359 31.060 29.700 0.002 0.000 0.984 80 E HN 0.219 nan 8.360 nan 0.000 0.427 81 A N 1.458 124.292 122.820 0.023 0.000 2.488 81 A HA 0.547 4.867 4.320 0.000 0.000 0.298 81 A C -1.300 176.288 177.584 0.007 0.000 1.044 81 A CA -0.744 51.290 52.037 -0.005 0.000 0.693 81 A CB 1.250 20.272 19.000 0.038 0.000 1.272 81 A HN 0.322 nan 8.150 nan 0.000 0.402 82 V N 3.635 123.486 119.914 -0.104 0.000 2.483 82 V HA 0.512 4.632 4.120 0.000 0.000 0.295 82 V C -0.425 175.523 176.094 -0.244 0.000 1.035 82 V CA -0.450 61.807 62.300 -0.072 0.000 0.896 82 V CB 1.493 33.284 31.823 -0.053 0.000 0.986 82 V HN 0.897 nan 8.190 nan 0.000 0.447 83 H N 2.672 121.738 119.070 -0.006 0.000 2.600 83 H HA 0.456 5.012 4.556 0.000 0.000 0.357 83 H C -0.675 174.644 175.328 -0.015 0.000 1.106 83 H CA -0.611 55.429 56.048 -0.013 0.000 1.193 83 H CB 2.365 32.119 29.762 -0.013 0.000 1.594 83 H HN 0.673 nan 8.280 nan 0.000 0.526 84 E N 1.607 121.845 120.200 0.063 0.000 2.349 84 E HA 0.249 4.599 4.350 0.000 0.000 0.265 84 E C -0.317 176.280 176.600 -0.005 0.000 1.064 84 E CA -0.779 55.621 56.400 0.000 0.000 0.886 84 E CB 1.931 31.617 29.700 -0.023 0.000 1.036 84 E HN 0.164 nan 8.360 nan 0.000 0.413 85 V N 2.434 122.291 119.914 -0.095 0.000 2.432 85 V HA 0.005 4.125 4.120 0.000 0.000 0.275 85 V C 1.168 177.213 176.094 -0.082 0.000 1.043 85 V CA 0.151 62.389 62.300 -0.105 0.000 0.925 85 V CB 1.172 32.843 31.823 -0.254 0.000 0.985 85 V HN 0.819 nan 8.190 nan 0.000 0.466 86 E N 4.020 124.193 120.200 -0.044 0.000 2.127 86 E HA 0.085 4.436 4.350 0.000 0.000 0.191 86 E C -0.092 176.487 176.600 -0.036 0.000 0.964 86 E CA 0.644 57.018 56.400 -0.043 0.000 0.832 86 E CB 0.737 30.408 29.700 -0.049 0.000 0.790 86 E HN 0.526 nan 8.360 nan 0.000 0.465 87 V N 1.551 121.453 119.914 -0.019 0.000 2.686 87 V HA 0.305 4.425 4.120 0.000 0.000 0.306 87 V C -0.787 175.341 176.094 0.056 0.000 1.065 87 V CA -0.934 61.374 62.300 0.013 0.000 0.894 87 V CB 1.991 33.824 31.823 0.017 0.000 1.004 87 V HN -0.057 nan 8.190 nan 0.000 0.424 88 V N 5.795 125.756 119.914 0.077 0.000 2.370 88 V HA 0.510 4.630 4.120 0.000 0.000 0.283 88 V C -0.222 175.956 176.094 0.140 0.000 1.023 88 V CA -0.285 62.097 62.300 0.137 0.000 0.857 88 V CB 1.550 33.475 31.823 0.171 0.000 0.985 88 V HN 0.703 nan 8.190 nan 0.000 0.443 89 I N 5.404 126.072 120.570 0.164 0.000 2.388 89 I HA 0.409 4.579 4.170 0.000 0.000 0.281 89 I C 0.117 176.413 176.117 0.299 0.000 1.046 89 I CA -0.306 61.093 61.300 0.165 0.000 1.187 89 I CB 0.926 38.955 38.000 0.048 0.000 1.351 89 I HN 0.516 nan 8.210 nan 0.000 0.472 90 K N 5.405 125.967 120.400 0.270 0.000 2.156 90 K HA 0.241 4.561 4.320 0.000 0.000 0.271 90 K C -0.071 176.723 176.600 0.324 0.000 0.995 90 K CA -0.634 55.803 56.287 0.250 0.000 0.890 90 K CB 0.977 33.575 32.500 0.164 0.000 1.073 90 K HN 0.468 nan 8.250 nan 0.000 0.454 91 H N 4.564 123.706 119.070 0.120 0.000 3.004 91 H HA -0.061 4.495 4.556 0.000 0.000 0.316 91 H C 0.903 176.279 175.328 0.080 0.000 1.014 91 H CA 0.786 56.841 56.048 0.012 0.000 1.454 91 H CB 0.806 30.282 29.762 -0.477 0.000 1.472 91 H HN 0.763 nan 8.280 nan 0.000 0.571 92 N N 5.084 123.860 118.700 0.128 0.000 2.443 92 N HA -0.142 4.598 4.740 0.000 0.000 0.184 92 N C 0.967 176.552 175.510 0.125 0.000 1.037 92 N CA 0.769 53.900 53.050 0.135 0.000 0.896 92 N CB -0.053 38.470 38.487 0.060 0.000 0.959 92 N HN 0.553 nan 8.380 nan 0.000 0.442 93 R N -0.835 119.780 120.500 0.192 0.000 2.300 93 R HA 0.116 4.456 4.340 0.000 0.000 0.199 93 R C -0.056 176.163 176.300 -0.136 0.000 0.920 93 R CA -0.432 55.523 56.100 -0.242 0.000 1.046 93 R CB -0.141 29.464 30.300 -1.159 0.000 0.984 93 R HN 0.148 nan 8.270 nan 0.000 0.493 94 F N 2.700 122.623 119.950 -0.044 0.000 2.578 94 F HA -0.029 4.498 4.527 0.000 0.000 0.376 94 F C 0.268 176.052 175.800 -0.028 0.000 1.085 94 F CA 0.151 58.130 58.000 -0.036 0.000 1.260 94 F CB 0.624 39.551 39.000 -0.121 0.000 1.095 94 F HN -0.140 nan 8.300 nan 0.000 0.573 95 T N 2.743 116.639 114.554 -1.097 0.000 2.921 95 T HA 0.349 4.699 4.350 0.000 0.000 0.297 95 T C 0.299 174.358 174.700 -1.069 0.000 1.013 95 T CA -1.033 60.577 62.100 -0.817 0.000 0.990 95 T CB 1.683 70.354 68.868 -0.327 0.000 1.023 95 T HN 0.706 nan 8.240 nan 0.000 0.447 96 K N 0.902 120.877 120.400 -0.708 0.000 2.362 96 K HA -0.059 4.262 4.320 0.000 0.000 0.200 96 K C 1.742 178.274 176.600 -0.114 0.000 1.046 96 K CA 0.922 57.001 56.287 -0.346 0.000 0.952 96 K CB 0.113 32.598 32.500 -0.024 0.000 0.753 96 K HN 0.591 nan 8.250 nan 0.000 0.466 97 E N 0.122 120.222 120.200 -0.167 0.000 2.152 97 E HA -0.120 4.230 4.350 0.000 0.000 0.192 97 E C 1.789 178.323 176.600 -0.110 0.000 0.983 97 E CA 1.713 58.052 56.400 -0.102 0.000 0.818 97 E CB -0.166 29.486 29.700 -0.081 0.000 0.758 97 E HN 0.506 nan 8.360 nan 0.000 0.467 98 T N -4.728 109.747 114.554 -0.132 0.000 2.986 98 T HA 0.073 4.423 4.350 0.000 0.000 0.264 98 T C 0.374 175.020 174.700 -0.090 0.000 0.964 98 T CA -0.321 61.713 62.100 -0.110 0.000 0.895 98 T CB -0.086 68.760 68.868 -0.037 0.000 1.163 98 T HN -0.019 nan 8.240 nan 0.000 0.517 99 Y N 1.303 121.387 120.300 -0.359 0.000 4.604 99 Y HA -0.151 4.398 4.550 -0.000 0.000 0.230 99 Y C 0.368 176.291 175.900 0.039 0.000 1.066 99 Y CA 0.401 58.384 58.100 -0.195 0.000 1.990 99 Y CB -2.092 36.092 38.460 -0.462 0.000 1.619 99 Y HN 0.447 nan 8.280 nan 0.000 0.649 100 D N -0.590 119.861 120.400 0.085 0.000 2.344 100 D HA 0.293 4.933 4.640 0.000 0.000 0.244 100 D C 0.555 177.012 176.300 0.263 0.000 1.134 100 D CA 0.225 54.298 54.000 0.121 0.000 0.930 100 D CB 0.144 41.017 40.800 0.123 0.000 1.175 100 D HN 0.040 nan 8.370 nan 0.000 0.437 101 F N -0.242 119.733 119.950 0.041 0.000 3.074 101 F HA -0.233 4.294 4.527 -0.000 0.000 0.287 101 F C 0.448 176.117 175.800 -0.219 0.000 0.932 101 F CA 0.309 58.166 58.000 -0.238 0.000 0.995 101 F CB -1.459 37.261 39.000 -0.467 0.000 0.966 101 F HN 0.295 nan 8.300 nan 0.000 0.721 102 D N 2.163 122.582 120.400 0.031 0.000 2.551 102 D HA 0.449 5.090 4.640 0.000 0.000 0.223 102 D C 0.018 176.145 176.300 -0.288 0.000 1.144 102 D CA 0.423 54.365 54.000 -0.095 0.000 1.025 102 D CB 0.009 40.873 40.800 0.107 0.000 1.085 102 D HN 0.464 nan 8.370 nan 0.000 0.506 103 I N 0.675 120.984 120.570 -0.435 0.000 2.841 103 I HA 0.675 4.845 4.170 0.000 0.000 0.298 103 I C -1.935 174.010 176.117 -0.286 0.000 1.304 103 I CA -0.601 60.451 61.300 -0.414 0.000 1.019 103 I CB 1.775 39.346 38.000 -0.716 0.000 1.282 103 I HN 0.233 nan 8.210 nan 0.000 0.432 104 A N 5.697 128.486 122.820 -0.052 0.000 2.594 104 A HA 0.813 5.133 4.320 0.000 0.000 0.295 104 A C -2.064 175.684 177.584 0.272 0.000 1.071 104 A CA -0.507 51.630 52.037 0.166 0.000 0.685 104 A CB 1.994 21.018 19.000 0.039 0.000 1.285 104 A HN 0.449 nan 8.150 nan 0.000 0.405 105 V N 1.782 121.899 119.914 0.340 0.000 2.656 105 V HA 0.551 4.671 4.120 0.000 0.000 0.307 105 V C -0.736 175.512 176.094 0.257 0.000 1.051 105 V CA -0.369 62.097 62.300 0.277 0.000 0.893 105 V CB 1.606 33.550 31.823 0.202 0.000 0.999 105 V HN 0.743 nan 8.190 nan 0.000 0.426 106 L N 4.527 125.912 121.223 0.271 0.000 2.341 106 L HA 0.714 5.054 4.340 0.000 0.000 0.278 106 L C -0.226 176.756 176.870 0.186 0.000 1.005 106 L CA -0.822 54.151 54.840 0.222 0.000 0.818 106 L CB 1.856 44.043 42.059 0.213 0.000 1.259 106 L HN 0.641 nan 8.230 nan 0.000 0.418 107 R N 3.709 124.252 120.500 0.071 0.000 2.255 107 R HA 0.628 4.968 4.340 0.000 0.000 0.326 107 R C -1.328 174.917 176.300 -0.090 0.000 0.986 107 R CA -0.235 55.754 56.100 -0.186 0.000 0.847 107 R CB 0.645 30.853 30.300 -0.153 0.000 1.111 107 R HN 0.581 nan 8.270 nan 0.000 0.452 108 L N 4.398 125.591 121.223 -0.049 0.000 2.399 108 L HA 0.338 4.678 4.340 0.000 0.000 0.266 108 L C 1.187 178.144 176.870 0.145 0.000 1.114 108 L CA -0.578 54.301 54.840 0.064 0.000 0.804 108 L CB 1.064 43.146 42.059 0.039 0.000 1.146 108 L HN 0.762 nan 8.230 nan 0.000 0.451 109 K N -0.060 120.412 120.400 0.120 0.000 2.155 109 K HA -0.020 4.300 4.320 0.000 0.000 0.203 109 K C 0.456 177.196 176.600 0.234 0.000 1.052 109 K CA 1.020 57.374 56.287 0.113 0.000 0.948 109 K CB 0.024 32.556 32.500 0.054 0.000 0.728 109 K HN 0.808 nan 8.250 nan 0.000 0.448 110 T N -0.425 114.289 114.554 0.267 0.000 2.893 110 T HA 0.355 4.705 4.350 0.000 0.000 0.291 110 T C -2.966 171.727 174.700 -0.011 0.000 1.028 110 T CA -2.469 59.765 62.100 0.222 0.000 0.995 110 T CB 2.486 71.434 68.868 0.134 0.000 1.051 110 T HN -0.207 nan 8.240 nan 0.000 0.470 111 P HA 0.354 nan 4.420 nan 0.000 0.275 111 P C -0.298 176.711 177.300 -0.485 0.000 1.227 111 P CA -0.548 61.974 63.100 -0.964 0.000 0.781 111 P CB 0.767 31.781 31.700 -1.144 0.000 0.906 112 I N 1.869 122.059 120.570 -0.634 0.000 2.588 112 I HA 0.062 4.232 4.170 0.000 0.000 0.283 112 I C 0.970 176.778 176.117 -0.515 0.000 1.119 112 I CA 0.497 61.502 61.300 -0.493 0.000 1.419 112 I CB 0.309 38.065 38.000 -0.406 0.000 1.394 112 I HN 0.223 nan 8.210 nan 0.000 0.562 113 T N 6.949 121.350 114.554 -0.254 0.000 2.738 113 T HA 0.357 4.707 4.350 0.000 0.000 0.298 113 T C -0.182 174.447 174.700 -0.119 0.000 0.962 113 T CA -0.384 61.564 62.100 -0.253 0.000 0.972 113 T CB -0.150 68.660 68.868 -0.096 0.000 0.928 113 T HN 0.066 nan 8.240 nan 0.000 0.474 114 F N 4.664 124.599 119.950 -0.025 0.000 2.518 114 F HA 0.487 5.014 4.527 0.000 0.000 0.359 114 F C 1.341 177.135 175.800 -0.011 0.000 1.118 114 F CA -0.771 57.220 58.000 -0.014 0.000 1.287 114 F CB 0.248 39.244 39.000 -0.006 0.000 1.132 114 F HN 0.587 nan 8.300 nan 0.000 0.587 115 R N 1.091 121.704 120.500 0.187 0.000 3.061 115 R HA 0.546 4.886 4.340 0.000 0.000 0.265 115 R C -1.309 175.016 176.300 0.043 0.000 1.003 115 R CA -1.263 54.889 56.100 0.087 0.000 0.871 115 R CB 0.604 30.938 30.300 0.057 0.000 1.458 115 R HN 0.343 nan 8.270 nan 0.000 0.431 116 M N 2.637 122.245 119.600 0.014 0.000 2.260 116 M HA 0.139 4.619 4.480 0.000 0.000 0.348 116 M C -0.215 176.066 176.300 -0.031 0.000 1.342 116 M CA 0.982 56.271 55.300 -0.018 0.000 1.040 116 M CB -0.489 32.100 32.600 -0.018 0.000 1.810 116 M HN 0.724 nan 8.290 nan 0.000 0.453 117 N N 1.795 120.448 118.700 -0.079 0.000 2.878 117 N HA -0.145 4.595 4.740 0.000 0.000 0.247 117 N C -1.305 174.154 175.510 -0.085 0.000 1.021 117 N CA 0.986 53.968 53.050 -0.112 0.000 0.873 117 N CB -1.338 37.106 38.487 -0.072 0.000 1.128 117 N HN 0.472 nan 8.380 nan 0.000 0.571 118 V N -0.032 119.863 119.914 -0.032 0.000 2.498 118 V HA 0.826 4.946 4.120 0.000 0.000 0.283 118 V C -0.181 175.954 176.094 0.069 0.000 1.015 118 V CA -0.241 62.091 62.300 0.052 0.000 0.867 118 V CB 1.634 33.539 31.823 0.136 0.000 1.025 118 V HN 0.380 nan 8.190 nan 0.000 0.441 119 A N 6.668 129.458 122.820 -0.050 0.000 2.604 119 A HA 0.996 5.316 4.320 0.000 0.000 0.295 119 A C -3.274 174.224 177.584 -0.144 0.000 1.067 119 A CA -1.318 50.547 52.037 -0.288 0.000 0.683 119 A CB 2.479 21.367 19.000 -0.187 0.000 1.281 119 A HN 0.449 nan 8.150 nan 0.000 0.407 120 P HA 0.510 nan 4.420 nan 0.000 0.276 120 P C -0.240 177.096 177.300 0.061 0.000 1.244 120 P CA 0.010 63.074 63.100 -0.060 0.000 0.801 120 P CB 1.498 33.107 31.700 -0.153 0.000 1.006 121 A N 1.549 124.378 122.820 0.015 0.000 2.295 121 A HA 0.454 4.774 4.320 0.000 0.000 0.318 121 A C 0.080 177.547 177.584 -0.196 0.000 1.134 121 A CA -0.462 51.392 52.037 -0.306 0.000 0.827 121 A CB 0.053 18.758 19.000 -0.492 0.000 1.136 121 A HN 0.624 nan 8.150 nan 0.000 0.493 122 C N 1.400 120.519 119.300 -0.302 0.000 2.536 122 C HA 0.485 4.945 4.460 0.000 0.000 0.396 122 C C 0.834 175.871 174.990 0.079 0.000 1.279 122 C CA -0.321 58.595 59.018 -0.170 0.000 2.148 122 C CB -0.793 26.669 27.740 -0.463 0.000 2.584 122 C HN 0.746 nan 8.230 nan 0.000 0.579 123 L N 1.517 122.833 121.223 0.156 0.000 2.440 123 L HA 0.466 4.806 4.340 0.000 0.000 0.262 123 L C 0.390 177.438 176.870 0.297 0.000 1.072 123 L CA -0.336 54.629 54.840 0.207 0.000 0.798 123 L CB 0.608 42.752 42.059 0.142 0.000 1.307 123 L HN 0.672 nan 8.230 nan 0.000 0.475 124 E N -0.181 120.086 120.200 0.112 0.000 2.207 124 E HA 0.255 4.605 4.350 0.000 0.000 0.270 124 E C 0.071 176.724 176.600 0.087 0.000 0.927 124 E CA -0.656 55.791 56.400 0.079 0.000 0.799 124 E CB 2.490 32.212 29.700 0.037 0.000 1.172 124 E HN 0.385 nan 8.360 nan 0.000 0.404 125 R N 1.893 122.423 120.500 0.049 0.000 2.103 125 R HA -0.215 4.125 4.340 0.000 0.000 0.234 125 R C 1.017 177.304 176.300 -0.022 0.000 1.132 125 R CA 2.218 58.325 56.100 0.011 0.000 0.925 125 R CB -0.096 30.207 30.300 0.004 0.000 0.842 125 R HN 0.576 nan 8.270 nan 0.000 0.430 126 D N -0.608 119.788 120.400 -0.007 0.000 2.104 126 D HA -0.218 4.422 4.640 0.000 0.000 0.194 126 D C 1.528 177.800 176.300 -0.048 0.000 0.994 126 D CA 1.270 55.251 54.000 -0.032 0.000 0.830 126 D CB -0.545 40.249 40.800 -0.011 0.000 0.959 126 D HN 0.416 nan 8.370 nan 0.000 0.452 127 W N 1.974 123.167 121.300 -0.179 0.000 2.358 127 W HA -0.129 4.531 4.660 0.000 0.000 0.303 127 W C 2.424 178.755 176.519 -0.313 0.000 1.208 127 W CA 2.279 59.476 57.345 -0.247 0.000 1.274 127 W CB -0.364 28.936 29.460 -0.267 0.000 1.138 127 W HN -0.030 nan 8.180 nan 0.000 0.515 128 A N 0.358 123.025 122.820 -0.254 0.000 1.877 128 A HA -0.244 4.076 4.320 0.000 0.000 0.216 128 A C 1.838 179.127 177.584 -0.491 0.000 1.186 128 A CA 1.993 53.757 52.037 -0.455 0.000 0.620 128 A CB -0.891 18.004 19.000 -0.176 0.000 0.822 128 A HN 0.496 nan 8.150 nan 0.000 0.443 129 E N 0.148 120.141 120.200 -0.345 0.000 2.106 129 E HA -0.072 4.278 4.350 0.000 0.000 0.192 129 E C 1.140 177.508 176.600 -0.387 0.000 0.984 129 E CA 1.149 57.347 56.400 -0.337 0.000 0.806 129 E CB -0.175 29.387 29.700 -0.231 0.000 0.750 129 E HN 0.461 nan 8.360 nan 0.000 0.458 130 S N 0.719 116.178 115.700 -0.401 0.000 2.859 130 S HA 0.108 4.578 4.470 0.000 0.000 0.245 130 S C 0.780 175.072 174.600 -0.514 0.000 1.008 130 S CA -0.020 57.948 58.200 -0.386 0.000 1.089 130 S CB -0.257 62.769 63.200 -0.292 0.000 0.798 130 S HN 0.271 nan 8.310 nan 0.000 0.477 131 M N -0.566 118.637 119.600 -0.662 0.000 2.759 131 M HA -0.299 4.181 4.480 0.000 0.000 0.138 131 M C 0.891 176.561 176.300 -1.050 0.000 0.705 131 M CA 1.546 56.209 55.300 -1.062 0.000 0.507 131 M CB -1.812 30.302 32.600 -0.810 0.000 1.882 131 M HN 0.285 nan 8.290 nan 0.000 0.312 132 T N -1.046 113.119 114.554 -0.647 0.000 3.086 132 T HA 0.100 4.450 4.350 0.000 0.000 0.250 132 T C 0.498 175.008 174.700 -0.317 0.000 1.074 132 T CA 0.142 61.978 62.100 -0.440 0.000 0.988 132 T CB 0.132 68.800 68.868 -0.333 0.000 0.988 132 T HN 0.348 nan 8.240 nan 0.000 0.530 133 Q N 1.414 121.025 119.800 -0.315 0.000 2.492 133 Q HA 0.198 4.538 4.340 0.000 0.000 0.238 133 Q C 1.245 177.273 176.000 0.046 0.000 1.045 133 Q CA 0.531 56.286 55.803 -0.079 0.000 0.934 133 Q CB 0.688 29.442 28.738 0.025 0.000 1.276 133 Q HN 0.108 nan 8.270 nan 0.000 0.521 134 K N -0.366 120.085 120.400 0.085 0.000 2.062 134 K HA 0.004 4.325 4.320 0.000 0.000 0.205 134 K C 0.447 177.161 176.600 0.190 0.000 1.051 134 K CA 1.433 57.786 56.287 0.110 0.000 0.941 134 K CB 0.034 32.567 32.500 0.055 0.000 0.719 134 K HN 0.816 nan 8.250 nan 0.000 0.440 135 T N -2.595 112.061 114.554 0.170 0.000 2.865 135 T HA 0.650 5.000 4.350 0.000 0.000 0.294 135 T C -0.120 174.569 174.700 -0.019 0.000 1.119 135 T CA -0.865 61.263 62.100 0.047 0.000 1.007 135 T CB 2.258 71.127 68.868 0.001 0.000 1.225 135 T HN 0.131 nan 8.240 nan 0.000 0.515 136 G N -0.377 108.271 108.800 -0.254 0.000 2.818 136 G HA2 0.748 4.709 3.960 0.000 0.000 0.286 136 G HA3 0.748 4.709 3.960 0.000 0.000 0.286 136 G C -1.509 173.185 174.900 -0.344 0.000 1.364 136 G CA -1.153 43.720 45.100 -0.378 0.000 0.938 136 G HN 0.910 nan 8.290 nan 0.000 0.490 137 I N 0.290 120.626 120.570 -0.390 0.000 2.466 137 I HA 0.441 4.611 4.170 0.000 0.000 0.289 137 I C -0.633 175.373 176.117 -0.185 0.000 1.026 137 I CA -1.027 60.170 61.300 -0.171 0.000 1.078 137 I CB 2.073 40.095 38.000 0.036 0.000 1.249 137 I HN 0.287 nan 8.210 nan 0.000 0.429 138 V N 5.954 125.829 119.914 -0.064 0.000 2.667 138 V HA 0.807 4.928 4.120 0.000 0.000 0.308 138 V C -0.271 175.859 176.094 0.062 0.000 1.048 138 V CA 0.033 62.373 62.300 0.067 0.000 0.928 138 V CB 2.127 34.077 31.823 0.211 0.000 1.004 138 V HN 0.909 nan 8.190 nan 0.000 0.444 139 S N 3.818 119.565 115.700 0.078 0.000 2.618 139 S HA 1.036 5.506 4.470 0.000 0.000 0.277 139 S C -0.401 174.192 174.600 -0.012 0.000 1.138 139 S CA -0.139 58.063 58.200 0.004 0.000 0.844 139 S CB 1.816 65.005 63.200 -0.019 0.000 1.127 139 S HN 2.019 nan 8.310 nan 0.000 0.474 140 G N -0.321 108.409 108.800 -0.116 0.000 2.316 140 G HA2 0.444 4.404 3.960 0.000 0.000 0.296 140 G HA3 0.444 4.404 3.960 0.000 0.000 0.296 140 G C -1.258 173.510 174.900 -0.220 0.000 1.399 140 G CA -0.813 44.225 45.100 -0.103 0.000 0.833 140 G HN 0.559 nan 8.290 nan 0.000 0.565 141 F N 1.494 121.444 119.950 0.000 0.000 2.641 141 F HA 0.395 4.922 4.527 0.000 0.000 0.302 141 F C 1.862 177.671 175.800 0.014 0.000 1.098 141 F CA 0.207 58.209 58.000 0.003 0.000 1.318 141 F CB 0.717 39.714 39.000 -0.005 0.000 1.035 141 F HN 0.657 nan 8.300 nan 0.000 0.551 142 G N 0.503 109.390 108.800 0.146 0.000 2.712 142 G HA2 0.182 4.143 3.960 0.000 0.000 0.258 142 G HA3 0.182 4.143 3.960 0.000 0.000 0.258 142 G C 0.100 175.056 174.900 0.092 0.000 1.241 142 G CA -0.729 44.437 45.100 0.109 0.000 0.923 142 G HN 0.195 nan 8.290 nan 0.000 0.548 143 R N -1.089 119.462 120.500 0.086 0.000 2.698 143 R HA 0.141 4.481 4.340 0.000 0.000 0.266 143 R C 1.524 177.861 176.300 0.062 0.000 1.026 143 R CA 0.804 56.958 56.100 0.090 0.000 1.102 143 R CB 0.232 30.585 30.300 0.090 0.000 0.978 143 R HN 0.647 nan 8.270 nan 0.000 0.436 144 T N -2.007 112.603 114.554 0.093 0.000 3.086 144 T HA 0.121 4.471 4.350 0.000 0.000 0.250 144 T C 0.072 174.580 174.700 -0.319 0.000 1.074 144 T CA 0.173 62.254 62.100 -0.032 0.000 0.988 144 T CB -0.044 68.856 68.868 0.054 0.000 0.988 144 T HN 0.625 nan 8.240 nan 0.000 0.530 148 K N 1.018 121.471 120.400 0.090 0.000 2.374 148 K HA 0.256 4.576 4.320 0.000 0.000 0.196 148 K C 0.915 177.554 176.600 0.065 0.000 1.023 148 K CA 0.310 56.635 56.287 0.063 0.000 1.103 148 K CB 1.212 33.737 32.500 0.042 0.000 0.848 148 K HN 0.104 nan 8.250 nan 0.000 0.528 149 G N 1.680 110.546 108.800 0.110 0.000 2.418 149 G HA2 0.000 3.960 3.960 0.000 0.000 0.276 149 G HA3 0.000 3.960 3.960 0.000 0.000 0.276 149 G C -0.392 174.556 174.900 0.081 0.000 1.442 149 G CA -0.276 44.881 45.100 0.095 0.000 1.066 149 G HN 0.175 nan 8.290 nan 0.000 0.553 150 R N -1.358 119.194 120.500 0.086 0.000 2.892 150 R HA 0.411 4.751 4.340 0.000 0.000 0.265 150 R C -0.455 175.900 176.300 0.093 0.000 1.025 150 R CA -0.756 55.390 56.100 0.076 0.000 0.982 150 R CB 1.220 31.553 30.300 0.055 0.000 1.185 150 R HN 0.428 nan 8.270 nan 0.000 0.484 151 Q N 1.180 121.033 119.800 0.088 0.000 2.283 151 Q HA -0.022 4.318 4.340 0.000 0.000 0.301 151 Q C -0.766 175.303 176.000 0.115 0.000 1.063 151 Q CA 0.804 56.669 55.803 0.104 0.000 0.952 151 Q CB 0.687 29.481 28.738 0.094 0.000 1.166 151 Q HN 0.508 nan 8.270 nan 0.000 0.381 152 S N 2.455 118.240 115.700 0.142 0.000 2.564 152 S HA 0.110 4.581 4.470 0.000 0.000 0.278 152 S C 0.630 175.357 174.600 0.211 0.000 1.333 152 S CA -0.083 58.208 58.200 0.151 0.000 1.048 152 S CB 0.700 63.974 63.200 0.123 0.000 0.900 152 S HN 0.788 nan 8.310 nan 0.000 0.505 153 T N 4.789 119.442 114.554 0.166 0.000 3.035 153 T HA 0.151 4.501 4.350 0.000 0.000 0.259 153 T C 0.443 175.301 174.700 0.263 0.000 1.078 153 T CA 0.629 62.831 62.100 0.171 0.000 1.132 153 T CB 0.055 68.982 68.868 0.098 0.000 0.900 153 T HN 0.417 nan 8.240 nan 0.000 0.480 154 R N 1.325 121.942 120.500 0.195 0.000 2.589 154 R HA 0.478 4.818 4.340 0.000 0.000 0.293 154 R C -0.770 175.470 176.300 -0.100 0.000 0.963 154 R CA -1.200 54.972 56.100 0.121 0.000 0.905 154 R CB 0.935 31.258 30.300 0.038 0.000 1.144 154 R HN 0.125 nan 8.270 nan 0.000 0.459 155 L N 2.367 123.355 121.223 -0.392 0.000 2.462 155 L HA 0.168 4.508 4.340 0.000 0.000 0.272 155 L C -0.274 176.353 176.870 -0.405 0.000 1.166 155 L CA 0.948 55.256 54.840 -0.886 0.000 0.880 155 L CB 0.133 41.648 42.059 -0.906 0.000 1.142 155 L HN 0.447 nan 8.230 nan 0.000 0.473 156 K N 6.150 126.345 120.400 -0.342 0.000 2.350 156 K HA 0.751 5.071 4.320 0.000 0.000 0.241 156 K C -0.882 175.627 176.600 -0.151 0.000 0.994 156 K CA -0.828 55.348 56.287 -0.185 0.000 0.839 156 K CB 2.147 34.576 32.500 -0.118 0.000 1.244 156 K HN 0.742 nan 8.250 nan 0.000 0.443 157 M N 0.475 120.017 119.600 -0.096 0.000 2.593 157 M HA 0.629 5.109 4.480 0.000 0.000 0.290 157 M C -1.629 174.651 176.300 -0.033 0.000 1.244 157 M CA -1.068 54.196 55.300 -0.059 0.000 0.857 157 M CB 2.186 34.751 32.600 -0.059 0.000 1.738 157 M HN 0.486 nan 8.290 nan 0.000 0.461 158 L N 1.365 122.581 121.223 -0.013 0.000 2.513 158 L HA 0.501 4.841 4.340 0.000 0.000 0.261 158 L C -1.326 175.539 176.870 -0.008 0.000 0.945 158 L CA -0.265 54.571 54.840 -0.006 0.000 0.848 158 L CB 2.841 44.902 42.059 0.003 0.000 1.334 158 L HN 0.944 nan 8.230 nan 0.000 0.407 159 E N 3.670 123.867 120.200 -0.007 0.000 2.223 159 E HA 0.346 4.697 4.350 0.000 0.000 0.282 159 E C -0.744 175.843 176.600 -0.021 0.000 1.046 159 E CA -0.352 56.038 56.400 -0.017 0.000 0.857 159 E CB 1.884 31.585 29.700 0.001 0.000 1.055 159 E HN 0.381 nan 8.360 nan 0.000 0.409 160 V N 1.473 121.352 119.914 -0.059 0.000 2.409 160 V HA 0.468 4.588 4.120 0.000 0.000 0.291 160 V C -2.646 173.396 176.094 -0.087 0.000 1.020 160 V CA -3.082 59.192 62.300 -0.043 0.000 0.848 160 V CB 1.296 33.107 31.823 -0.020 0.000 0.990 160 V HN 0.424 nan 8.190 nan 0.000 0.430 161 P HA 0.265 nan 4.420 nan 0.000 0.271 161 P C -1.006 176.273 177.300 -0.035 0.000 1.218 161 P CA 0.108 63.202 63.100 -0.011 0.000 0.780 161 P CB 0.199 31.920 31.700 0.035 0.000 0.901 162 Y N 0.773 121.073 120.300 0.000 0.000 2.359 162 Y HA 0.197 4.748 4.550 0.000 0.000 0.330 162 Y C 0.670 176.525 175.900 -0.075 0.000 1.143 162 Y CA 0.380 58.467 58.100 -0.022 0.000 1.318 162 Y CB 0.415 38.830 38.460 -0.076 0.000 1.234 162 Y HN 0.049 nan 8.280 nan 0.000 0.522 163 V N 3.604 123.539 119.914 0.034 0.000 2.483 163 V HA 0.099 4.219 4.120 0.000 0.000 0.295 163 V C -0.272 175.754 176.094 -0.113 0.000 1.035 163 V CA -1.296 60.903 62.300 -0.167 0.000 0.896 163 V CB 1.659 33.138 31.823 -0.572 0.000 0.986 163 V HN 0.714 nan 8.190 nan 0.000 0.447 164 D N 2.665 122.996 120.400 -0.115 0.000 2.533 164 D HA -0.040 4.600 4.640 0.000 0.000 0.236 164 D C 1.341 177.596 176.300 -0.076 0.000 1.137 164 D CA 0.460 54.413 54.000 -0.077 0.000 0.867 164 D CB 0.651 41.416 40.800 -0.059 0.000 1.170 164 D HN 0.541 nan 8.370 nan 0.000 0.474 165 R N 3.099 123.572 120.500 -0.046 0.000 2.091 165 R HA -0.184 4.156 4.340 0.000 0.000 0.238 165 R C 1.334 177.627 176.300 -0.012 0.000 1.136 165 R CA 1.426 57.513 56.100 -0.022 0.000 0.959 165 R CB -0.042 30.249 30.300 -0.015 0.000 0.856 165 R HN 0.551 nan 8.270 nan 0.000 0.437 166 N N -0.032 118.661 118.700 -0.013 0.000 2.188 166 N HA -0.142 4.598 4.740 0.000 0.000 0.184 166 N C 1.720 177.238 175.510 0.012 0.000 1.018 166 N CA 1.319 54.370 53.050 0.003 0.000 0.858 166 N CB -0.259 38.228 38.487 -0.001 0.000 0.989 166 N HN 0.180 nan 8.380 nan 0.000 0.426 167 S N 0.839 116.537 115.700 -0.004 0.000 2.370 167 S HA -0.139 4.331 4.470 0.000 0.000 0.226 167 S C 2.403 177.039 174.600 0.059 0.000 1.033 167 S CA 1.580 59.790 58.200 0.017 0.000 1.011 167 S CB -0.308 62.877 63.200 -0.025 0.000 0.852 167 S HN 0.618 nan 8.310 nan 0.000 0.457 168 c N 0.211 118.812 118.600 0.000 0.000 2.594 168 c HA 0.419 4.989 4.570 0.000 0.000 0.265 168 c C 2.216 176.371 174.090 0.110 0.000 1.351 168 c CA -0.386 55.995 56.329 0.086 0.000 1.744 168 c CB -1.051 41.436 42.510 -0.039 0.000 1.890 168 c HN 0.450 nan 8.230 nan 0.000 0.551 169 K N 1.249 121.693 120.400 0.073 0.000 2.097 169 K HA 0.066 4.386 4.320 0.000 0.000 0.205 169 K C 1.937 178.586 176.600 0.081 0.000 1.050 169 K CA 1.247 57.583 56.287 0.081 0.000 0.938 169 K CB -0.212 32.323 32.500 0.058 0.000 0.718 169 K HN 0.542 nan 8.250 nan 0.000 0.442 170 L N 0.898 122.165 121.223 0.072 0.000 2.141 170 L HA -0.139 4.201 4.340 0.000 0.000 0.209 170 L C 2.466 179.379 176.870 0.073 0.000 1.094 170 L CA 1.174 56.051 54.840 0.061 0.000 0.763 170 L CB -0.427 41.664 42.059 0.054 0.000 0.908 170 L HN 0.228 nan 8.230 nan 0.000 0.437 171 S N -2.176 113.594 115.700 0.117 0.000 2.489 171 S HA -0.031 4.439 4.470 0.000 0.000 0.228 171 S C 1.134 175.793 174.600 0.100 0.000 0.995 171 S CA 0.028 58.298 58.200 0.117 0.000 0.934 171 S CB -0.088 63.243 63.200 0.219 0.000 0.771 171 S HN 0.251 nan 8.310 nan 0.000 0.522 172 S N 0.543 116.319 115.700 0.127 0.000 2.554 172 S HA 0.464 4.934 4.470 0.000 0.000 0.278 172 S C 0.786 175.433 174.600 0.079 0.000 1.242 172 S CA -0.652 57.647 58.200 0.165 0.000 1.051 172 S CB 1.217 64.577 63.200 0.267 0.000 0.986 172 S HN 0.343 nan 8.310 nan 0.000 0.502 173 S N 3.251 118.948 115.700 -0.005 0.000 2.527 173 S HA 0.242 4.712 4.470 0.000 0.000 0.222 173 S C -0.304 173.982 174.600 -0.524 0.000 0.985 173 S CA 0.322 58.331 58.200 -0.318 0.000 0.921 173 S CB -0.194 62.687 63.200 -0.532 0.000 0.772 173 S HN 0.650 nan 8.310 nan 0.000 0.529 174 F N 0.738 120.754 119.950 0.110 0.000 2.556 174 F HA 0.485 5.011 4.527 -0.000 0.000 0.327 174 F C 0.239 176.112 175.800 0.121 0.000 1.059 174 F CA -1.620 56.412 58.000 0.053 0.000 0.953 174 F CB 0.503 39.443 39.000 -0.100 0.000 1.227 174 F HN -0.142 nan 8.300 nan 0.000 0.478 175 I N 3.876 124.603 120.570 0.261 0.000 2.598 175 I HA 0.005 4.175 4.170 0.000 0.000 0.284 175 I C 0.028 176.294 176.117 0.248 0.000 1.140 175 I CA 0.056 61.472 61.300 0.192 0.000 1.420 175 I CB -0.083 37.991 38.000 0.124 0.000 1.387 175 I HN 0.252 nan 8.210 nan 0.000 0.553 176 I N 6.774 127.476 120.570 0.220 0.000 2.291 176 I HA 0.106 4.276 4.170 0.000 0.000 0.290 176 I C 1.072 177.272 176.117 0.138 0.000 1.050 176 I CA -0.226 61.209 61.300 0.223 0.000 1.245 176 I CB 0.637 38.737 38.000 0.167 0.000 1.405 176 I HN 0.586 nan 8.210 nan 0.000 0.478 177 T N 3.499 118.129 114.554 0.126 0.000 2.788 177 T HA 0.129 4.479 4.350 0.000 0.000 0.280 177 T C 1.210 175.922 174.700 0.021 0.000 0.984 177 T CA -0.577 61.553 62.100 0.050 0.000 0.972 177 T CB 1.007 69.876 68.868 0.001 0.000 1.039 177 T HN 0.602 nan 8.240 nan 0.000 0.530 178 Q N 0.728 120.510 119.800 -0.030 0.000 2.500 178 Q HA -0.077 4.263 4.340 0.000 0.000 0.213 178 Q C 0.573 176.524 176.000 -0.082 0.000 0.974 178 Q CA 1.004 56.777 55.803 -0.050 0.000 0.918 178 Q CB -0.490 28.204 28.738 -0.073 0.000 0.980 178 Q HN 0.649 nan 8.270 nan 0.000 0.505 179 N N 0.073 118.707 118.700 -0.110 0.000 2.322 179 N HA 0.226 4.966 4.740 0.000 0.000 0.194 179 N C -0.056 175.506 175.510 0.087 0.000 1.126 179 N CA 0.290 53.282 53.050 -0.096 0.000 0.845 179 N CB 0.384 38.744 38.487 -0.211 0.000 0.976 179 N HN 0.335 nan 8.380 nan 0.000 0.475 180 M N 0.055 119.715 119.600 0.100 0.000 2.644 180 M HA 0.489 4.969 4.480 0.000 0.000 0.304 180 M C -1.149 175.264 176.300 0.188 0.000 1.215 180 M CA -1.075 54.303 55.300 0.130 0.000 0.871 180 M CB 2.563 35.244 32.600 0.136 0.000 1.740 180 M HN -0.052 nan 8.290 nan 0.000 0.464 181 F N -0.962 119.000 119.950 0.020 0.000 2.631 181 F HA 0.826 5.353 4.527 0.001 0.000 0.308 181 F C -1.731 174.064 175.800 -0.009 0.000 1.097 181 F CA -1.306 56.688 58.000 -0.010 0.000 0.952 181 F CB 0.827 39.815 39.000 -0.019 0.000 1.307 181 F HN 0.556 nan 8.300 nan 0.000 0.450 182 c N 2.342 121.018 118.600 0.127 0.000 2.391 182 c HA 1.012 5.582 4.570 0.000 0.000 0.339 182 c C 0.142 174.264 174.090 0.053 0.000 1.205 182 c CA -0.164 56.156 56.329 -0.015 0.000 1.937 182 c CB 0.492 42.938 42.510 -0.107 0.000 2.341 182 c HN 1.158 nan 8.230 nan 0.000 0.516 183 A N 1.528 124.366 122.820 0.030 0.000 2.594 183 A HA 0.992 5.312 4.320 0.000 0.000 0.295 183 A C -0.108 177.557 177.584 0.135 0.000 1.071 183 A CA 0.385 52.420 52.037 -0.002 0.000 0.685 183 A CB 1.221 20.092 19.000 -0.216 0.000 1.285 183 A HN 2.331 nan 8.150 nan 0.000 0.405 184 G N -0.210 108.662 108.800 0.119 0.000 2.217 184 G HA2 0.332 4.292 3.960 0.000 0.000 0.173 184 G HA3 0.332 4.292 3.960 0.000 0.000 0.173 184 G C 1.091 176.138 174.900 0.245 0.000 1.324 184 G CA 0.795 46.010 45.100 0.190 0.000 1.225 184 G HN 2.231 nan 8.290 nan 0.000 0.494 185 T N -0.503 114.017 114.554 -0.056 0.000 2.873 185 T HA -0.305 4.046 4.350 0.000 0.000 0.258 185 T C 1.253 175.936 174.700 -0.028 0.000 1.024 185 T CA 2.484 64.557 62.100 -0.046 0.000 1.165 185 T CB -0.500 68.354 68.868 -0.024 0.000 0.827 185 T HN 0.781 nan 8.240 nan 0.000 0.495 186 K N 1.639 122.033 120.400 -0.010 0.000 2.484 186 K HA -0.040 4.280 4.320 0.000 0.000 0.280 186 K C 0.363 176.956 176.600 -0.013 0.000 1.013 186 K CA -0.033 56.252 56.287 -0.004 0.000 1.029 186 K CB 0.312 32.819 32.500 0.011 0.000 0.902 186 K HN 0.224 nan 8.250 nan 0.000 0.481 187 Q N 3.674 123.465 119.800 -0.015 0.000 2.903 187 Q HA 0.037 4.377 4.340 0.000 0.000 0.295 187 Q C -0.898 175.083 176.000 -0.032 0.000 1.157 187 Q CA 0.700 56.489 55.803 -0.024 0.000 0.930 187 Q CB -0.136 28.591 28.738 -0.020 0.000 1.571 187 Q HN 0.501 nan 8.270 nan 0.000 0.440 188 E N 0.600 120.788 120.200 -0.021 0.000 2.275 188 E HA 0.485 4.835 4.350 0.000 0.000 0.270 188 E C -1.211 175.387 176.600 -0.003 0.000 0.882 188 E CA -0.500 55.888 56.400 -0.019 0.000 0.758 188 E CB 1.799 31.495 29.700 -0.006 0.000 1.195 188 E HN 0.043 nan 8.360 nan 0.000 0.419 189 D N 0.472 120.869 120.400 -0.005 0.000 2.808 189 D HA 0.419 5.059 4.640 0.000 0.000 0.294 189 D C -1.559 174.748 176.300 0.013 0.000 1.278 189 D CA -0.332 53.679 54.000 0.019 0.000 0.756 189 D CB 1.089 41.889 40.800 -0.000 0.000 1.271 189 D HN 0.442 nan 8.370 nan 0.000 0.425 190 A N -0.184 122.653 122.820 0.028 0.000 2.249 190 A HA 0.795 5.115 4.320 0.000 0.000 0.281 190 A C 0.018 177.592 177.584 -0.017 0.000 1.127 190 A CA 0.017 52.061 52.037 0.012 0.000 0.833 190 A CB 0.639 19.643 19.000 0.005 0.000 1.140 190 A HN 0.788 nan 8.150 nan 0.000 0.502 191 c N -2.206 116.389 118.600 -0.007 0.000 3.272 191 c HA 0.492 5.062 4.570 0.000 0.000 0.363 191 c C -0.460 173.648 174.090 0.031 0.000 1.514 191 c CA -0.507 55.824 56.329 0.004 0.000 1.185 191 c CB 0.720 43.236 42.510 0.010 0.000 1.716 191 c HN 1.053 nan 8.230 nan 0.000 0.440 192 Q N 0.454 120.283 119.800 0.049 0.000 2.283 192 Q HA 0.389 4.729 4.340 0.000 0.000 0.301 192 Q C 1.108 177.162 176.000 0.090 0.000 1.063 192 Q CA 1.998 57.849 55.803 0.079 0.000 0.952 192 Q CB 0.307 29.092 28.738 0.079 0.000 1.166 192 Q HN 1.630 nan 8.270 nan 0.000 0.381 193 G N 3.572 112.438 108.800 0.109 0.000 2.284 193 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 193 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 193 G C 0.437 175.390 174.900 0.087 0.000 1.009 193 G CA 0.223 45.387 45.100 0.107 0.000 0.625 193 G HN 0.732 nan 8.290 nan 0.000 0.501 194 D N 1.202 121.646 120.400 0.074 0.000 2.333 194 D HA 0.189 4.829 4.640 0.000 0.000 0.208 194 D C 1.358 177.685 176.300 0.046 0.000 0.984 194 D CA 0.778 54.813 54.000 0.059 0.000 0.873 194 D CB 0.082 40.907 40.800 0.041 0.000 0.935 194 D HN 0.382 nan 8.370 nan 0.000 0.521 195 S N -0.333 115.404 115.700 0.062 0.000 2.561 195 S HA 0.252 4.722 4.470 0.000 0.000 0.294 195 S C 1.594 176.178 174.600 -0.028 0.000 1.294 195 S CA 0.830 59.074 58.200 0.074 0.000 1.055 195 S CB 0.841 64.190 63.200 0.248 0.000 0.819 195 S HN 0.480 nan 8.310 nan 0.000 0.503 196 G N 1.958 110.731 108.800 -0.044 0.000 2.253 196 G HA2 -0.204 3.756 3.960 0.000 0.000 0.251 196 G HA3 -0.204 3.756 3.960 0.000 0.000 0.251 196 G C 0.477 175.381 174.900 0.007 0.000 0.998 196 G CA 0.084 45.135 45.100 -0.082 0.000 0.621 196 G HN 1.147 nan 8.290 nan 0.000 0.524 197 G N 0.669 109.496 108.800 0.045 0.000 2.653 197 G HA2 0.573 4.533 3.960 0.000 0.000 0.265 197 G HA3 0.573 4.533 3.960 0.000 0.000 0.265 197 G C -2.108 172.891 174.900 0.164 0.000 1.237 197 G CA -0.182 44.978 45.100 0.100 0.000 0.946 197 G HN 0.365 nan 8.290 nan 0.000 0.522 198 P HA 0.193 nan 4.420 nan 0.000 0.282 198 P C -0.956 176.504 177.300 0.266 0.000 1.249 198 P CA -0.204 63.036 63.100 0.235 0.000 0.806 198 P CB 1.215 33.076 31.700 0.267 0.000 0.984 199 H N 2.614 121.791 119.070 0.179 0.000 2.906 199 H HA 0.463 5.019 4.556 0.000 0.000 0.324 199 H C -1.408 173.981 175.328 0.102 0.000 0.973 199 H CA -0.715 55.410 56.048 0.128 0.000 1.321 199 H CB 1.229 31.051 29.762 0.100 0.000 1.535 199 H HN 0.220 nan 8.280 nan 0.000 0.518 200 V N 2.603 122.434 119.914 -0.139 0.000 2.960 200 V HA 0.701 4.821 4.120 0.000 0.000 0.315 200 V C -0.303 175.773 176.094 -0.030 0.000 1.087 200 V CA -0.755 61.532 62.300 -0.021 0.000 0.982 200 V CB 1.892 33.659 31.823 -0.094 0.000 1.039 200 V HN 0.712 nan 8.190 nan 0.000 0.437 201 T N 2.810 117.430 114.554 0.109 0.000 2.812 201 T HA 0.516 4.866 4.350 0.000 0.000 0.282 201 T C -0.369 174.390 174.700 0.099 0.000 0.990 201 T CA -0.445 61.726 62.100 0.118 0.000 0.960 201 T CB 1.382 70.358 68.868 0.180 0.000 0.948 201 T HN 0.924 nan 8.240 nan 0.000 0.438 202 R N 2.672 123.139 120.500 -0.056 0.000 2.308 202 R HA 0.541 4.881 4.340 0.000 0.000 0.305 202 R C -1.501 174.810 176.300 0.018 0.000 1.053 202 R CA -0.423 55.475 56.100 -0.335 0.000 0.957 202 R CB 0.414 30.363 30.300 -0.585 0.000 1.022 202 R HN 0.564 nan 8.270 nan 0.000 0.461 203 F N 4.530 124.450 119.950 -0.049 0.000 2.671 203 F HA 0.254 4.781 4.527 0.000 0.000 0.332 203 F C -0.662 175.194 175.800 0.094 0.000 1.189 203 F CA -0.713 57.334 58.000 0.079 0.000 0.988 203 F CB 1.048 40.185 39.000 0.228 0.000 1.258 203 F HN 0.714 nan 8.300 nan 0.000 0.471 204 K N 5.599 125.665 120.400 -0.557 0.000 3.257 204 K HA -0.244 4.077 4.320 0.000 0.000 0.270 204 K C -0.314 176.199 176.600 -0.145 0.000 0.984 204 K CA 1.174 57.237 56.287 -0.373 0.000 0.739 204 K CB -1.007 31.250 32.500 -0.405 0.000 1.351 204 K HN 0.904 nan 8.250 nan 0.000 0.463 205 D N -2.032 118.280 120.400 -0.145 0.000 3.076 205 D HA -0.137 4.503 4.640 0.000 0.000 0.218 205 D C -0.457 175.814 176.300 -0.048 0.000 1.156 205 D CA 1.899 55.851 54.000 -0.079 0.000 0.921 205 D CB -0.917 39.877 40.800 -0.010 0.000 1.113 205 D HN 0.439 nan 8.370 nan 0.000 0.418 206 T N 0.459 114.951 114.554 -0.104 0.000 2.848 206 T HA 0.454 4.804 4.350 0.000 0.000 0.285 206 T C -0.420 174.116 174.700 -0.272 0.000 0.995 206 T CA -0.470 61.569 62.100 -0.100 0.000 0.970 206 T CB 1.178 70.010 68.868 -0.059 0.000 0.976 206 T HN -0.109 nan 8.240 nan 0.000 0.441 207 Y N 2.245 122.356 120.300 -0.315 0.000 2.326 207 Y HA 0.568 5.118 4.550 0.000 0.000 0.337 207 Y C -0.240 175.274 175.900 -0.644 0.000 1.023 207 Y CA -1.136 56.723 58.100 -0.402 0.000 1.143 207 Y CB 0.528 38.614 38.460 -0.624 0.000 1.183 207 Y HN 0.535 nan 8.280 nan 0.000 0.485 208 F N 1.829 121.748 119.950 -0.051 0.000 2.469 208 F HA 0.440 4.967 4.527 0.000 0.000 0.332 208 F C -0.001 175.772 175.800 -0.045 0.000 1.103 208 F CA -1.257 56.727 58.000 -0.027 0.000 0.979 208 F CB 1.359 40.416 39.000 0.094 0.000 1.137 208 F HN 0.168 nan 8.300 nan 0.000 0.463 209 V N 3.393 123.373 119.914 0.110 0.000 2.521 209 V HA 0.172 4.293 4.120 0.000 0.000 0.286 209 V C 0.589 176.810 176.094 0.212 0.000 1.034 209 V CA 0.753 63.120 62.300 0.110 0.000 1.045 209 V CB 0.757 32.632 31.823 0.086 0.000 0.974 209 V HN 1.022 nan 8.190 nan 0.000 0.480 210 T N 2.646 117.367 114.554 0.280 0.000 2.959 210 T HA 0.490 4.841 4.350 0.000 0.000 0.254 210 T C 0.574 175.485 174.700 0.351 0.000 1.003 210 T CA 0.370 62.638 62.100 0.279 0.000 0.950 210 T CB 0.538 69.581 68.868 0.292 0.000 1.090 210 T HN 1.119 nan 8.240 nan 0.000 0.503 211 G N 0.557 109.624 108.800 0.445 0.000 2.684 211 G HA2 0.664 4.625 3.960 0.000 0.000 0.290 211 G HA3 0.664 4.625 3.960 0.000 0.000 0.290 211 G C -1.961 173.162 174.900 0.371 0.000 1.425 211 G CA -0.999 44.364 45.100 0.439 0.000 0.822 211 G HN 0.320 nan 8.290 nan 0.000 0.482 212 I N 0.851 121.598 120.570 0.295 0.000 2.436 212 I HA 0.271 4.441 4.170 0.000 0.000 0.289 212 I C 0.103 176.311 176.117 0.153 0.000 1.010 212 I CA -1.077 60.349 61.300 0.209 0.000 1.098 212 I CB 2.195 40.263 38.000 0.113 0.000 1.266 212 I HN 0.134 nan 8.210 nan 0.000 0.434 213 V N 5.339 125.323 119.914 0.118 0.000 2.509 213 V HA -0.057 4.063 4.120 0.000 0.000 0.297 213 V C 0.916 176.950 176.094 -0.100 0.000 1.014 213 V CA 0.784 62.990 62.300 -0.156 0.000 1.127 213 V CB 0.744 32.536 31.823 -0.052 0.000 0.925 213 V HN 0.979 nan 8.190 nan 0.000 0.480 214 S N 5.208 120.777 115.700 -0.218 0.000 2.942 214 S HA 0.342 4.812 4.470 0.000 0.000 0.220 214 S C 0.054 174.788 174.600 0.223 0.000 0.945 214 S CA 0.103 58.375 58.200 0.120 0.000 0.851 214 S CB 0.476 63.788 63.200 0.186 0.000 0.820 214 S HN 0.885 nan 8.310 nan 0.000 0.624 215 W N -0.311 120.879 121.300 -0.183 0.000 2.923 215 W HA 0.628 5.288 4.660 0.001 0.000 0.373 215 W C -0.650 175.741 176.519 -0.214 0.000 1.205 215 W CA -0.516 56.693 57.345 -0.228 0.000 1.180 215 W CB 0.348 29.596 29.460 -0.353 0.000 1.477 215 W HN 0.555 nan 8.180 nan 0.000 0.581 216 G N 0.305 109.173 108.800 0.112 0.000 2.519 216 G HA2 0.408 4.369 3.960 0.000 0.000 0.292 216 G HA3 0.408 4.369 3.960 0.000 0.000 0.292 216 G C -1.767 173.244 174.900 0.184 0.000 1.507 216 G CA -0.893 44.191 45.100 -0.026 0.000 0.806 216 G HN 0.487 nan 8.290 nan 0.000 0.523 220 c N -0.201 118.401 118.600 0.004 0.000 2.481 220 c HA 0.735 5.305 4.570 0.000 0.000 0.324 220 c C 1.043 175.119 174.090 -0.022 0.000 1.170 220 c CA 0.660 56.983 56.329 -0.011 0.000 1.361 220 c CB 0.326 42.834 42.510 -0.004 0.000 1.977 220 c HN 2.500 nan 8.230 nan 0.000 0.459 221 A N 2.633 125.432 122.820 -0.035 0.000 2.826 221 A HA -0.235 4.085 4.320 0.000 0.000 0.274 221 A C 1.041 178.596 177.584 -0.050 0.000 1.443 221 A CA 1.767 53.779 52.037 -0.042 0.000 0.833 221 A CB -1.432 17.544 19.000 -0.040 0.000 1.023 221 A HN 0.959 nan 8.150 nan 0.000 0.600 222 R N -0.944 119.523 120.500 -0.056 0.000 0.642 222 R HA 0.428 4.768 4.340 0.000 0.000 0.048 222 R C 2.020 178.262 176.300 -0.098 0.000 0.504 222 R CA 0.331 56.396 56.100 -0.057 0.000 2.167 222 R CB -0.651 29.627 30.300 -0.037 0.000 0.523 222 R HN 1.306 nan 8.270 nan 0.000 0.801 223 G N 1.332 110.013 108.800 -0.199 0.000 2.357 223 G HA2 -0.311 3.649 3.960 0.000 0.000 0.312 223 G HA3 -0.311 3.649 3.960 0.000 0.000 0.312 223 G C -0.186 174.529 174.900 -0.307 0.000 0.999 223 G CA 1.303 46.274 45.100 -0.214 0.000 0.715 223 G HN 0.137 nan 8.290 nan 0.000 0.526 224 K N -1.137 119.022 120.400 -0.401 0.000 2.375 224 K HA 0.652 4.972 4.320 0.000 0.000 0.249 224 K C -0.905 175.376 176.600 -0.531 0.000 0.942 224 K CA -0.784 55.296 56.287 -0.346 0.000 0.806 224 K CB 1.772 34.192 32.500 -0.133 0.000 1.227 224 K HN 0.121 nan 8.250 nan 0.000 0.430 225 Y N -1.112 119.157 120.300 -0.051 0.000 2.659 225 Y HA 0.527 5.078 4.550 0.000 0.000 0.333 225 Y C 1.035 176.851 175.900 -0.141 0.000 1.064 225 Y CA -0.986 57.076 58.100 -0.064 0.000 1.141 225 Y CB 1.385 39.817 38.460 -0.046 0.000 1.316 225 Y HN 0.681 nan 8.280 nan 0.000 0.509 226 G N 1.360 110.215 108.800 0.091 0.000 2.395 226 G HA2 0.515 4.475 3.960 0.000 0.000 0.283 226 G HA3 0.515 4.475 3.960 0.000 0.000 0.283 226 G C -0.971 173.771 174.900 -0.263 0.000 1.178 226 G CA -0.397 44.634 45.100 -0.115 0.000 0.837 226 G HN 0.320 nan 8.290 nan 0.000 0.518 227 I N 1.615 121.758 120.570 -0.712 0.000 2.354 227 I HA 0.384 4.554 4.170 0.000 0.000 0.292 227 I C -0.895 174.713 176.117 -0.849 0.000 0.989 227 I CA -1.245 59.545 61.300 -0.850 0.000 1.188 227 I CB 0.921 37.879 38.000 -1.737 0.000 1.342 227 I HN 0.336 nan 8.210 nan 0.000 0.457 228 Y N 2.620 122.478 120.300 -0.737 0.000 2.524 228 Y HA 0.414 4.964 4.550 0.001 0.000 0.344 228 Y C 0.774 176.406 175.900 -0.448 0.000 1.012 228 Y CA -0.959 56.736 58.100 -0.676 0.000 1.068 228 Y CB 1.607 39.346 38.460 -1.203 0.000 1.249 228 Y HN 0.403 nan 8.280 nan 0.000 0.468 229 T N 2.535 117.093 114.554 0.008 0.000 2.851 229 T HA 0.110 4.461 4.350 0.000 0.000 0.298 229 T C -0.065 174.817 174.700 0.304 0.000 0.977 229 T CA -0.632 61.558 62.100 0.150 0.000 1.126 229 T CB 0.163 69.105 68.868 0.123 0.000 0.916 229 T HN 0.362 nan 8.240 nan 0.000 0.529 230 K N 3.878 124.514 120.400 0.394 0.000 2.278 230 K HA 0.177 4.498 4.320 0.000 0.000 0.289 230 K C 1.081 177.881 176.600 0.333 0.000 1.080 230 K CA -0.333 56.217 56.287 0.439 0.000 0.934 230 K CB 0.126 32.789 32.500 0.273 0.000 1.093 230 K HN 0.367 nan 8.250 nan 0.000 0.459 231 V N 3.190 123.298 119.914 0.323 0.000 2.392 231 V HA -0.296 3.824 4.120 0.000 0.000 0.249 231 V C 2.319 178.541 176.094 0.213 0.000 1.059 231 V CA 2.440 64.921 62.300 0.301 0.000 1.051 231 V CB -0.814 31.162 31.823 0.255 0.000 0.658 231 V HN 0.976 nan 8.190 nan 0.000 0.455 232 T N -1.008 113.602 114.554 0.094 0.000 2.849 232 T HA -0.150 4.201 4.350 0.000 0.000 0.270 232 T C 1.761 176.439 174.700 -0.037 0.000 1.066 232 T CA 1.375 63.487 62.100 0.020 0.000 1.130 232 T CB -0.454 68.379 68.868 -0.059 0.000 0.864 232 T HN 0.502 nan 8.240 nan 0.000 0.481 233 A N 0.072 122.814 122.820 -0.129 0.000 2.168 233 A HA 0.376 4.696 4.320 0.000 0.000 0.215 233 A C 1.215 178.411 177.584 -0.648 0.000 1.152 233 A CA 0.306 52.090 52.037 -0.422 0.000 0.716 233 A CB -0.615 18.009 19.000 -0.626 0.000 0.794 233 A HN 0.573 nan 8.150 nan 0.000 0.465 234 F N -1.865 118.152 119.950 0.112 0.000 2.775 234 F HA 0.285 4.812 4.527 0.000 0.000 0.313 234 F C 1.079 177.040 175.800 0.267 0.000 1.121 234 F CA -0.610 57.513 58.000 0.205 0.000 1.206 234 F CB 0.257 39.354 39.000 0.162 0.000 1.052 234 F HN -0.020 nan 8.300 nan 0.000 0.524 235 L N 0.326 121.716 121.223 0.279 0.000 2.042 235 L HA -0.201 4.139 4.340 0.000 0.000 0.210 235 L C 2.329 179.330 176.870 0.218 0.000 1.076 235 L CA 1.738 56.714 54.840 0.227 0.000 0.749 235 L CB -0.738 41.404 42.059 0.138 0.000 0.893 235 L HN -0.048 nan 8.230 nan 0.000 0.432 236 K N -1.927 118.601 120.400 0.212 0.000 2.097 236 K HA -0.201 4.119 4.320 0.000 0.000 0.205 236 K C 1.918 178.653 176.600 0.224 0.000 1.050 236 K CA 1.075 57.467 56.287 0.176 0.000 0.938 236 K CB -0.655 31.936 32.500 0.152 0.000 0.718 236 K HN 0.376 nan 8.250 nan 0.000 0.442 237 W N 0.776 122.179 121.300 0.172 0.000 2.358 237 W HA -0.084 4.576 4.660 0.000 0.000 0.303 237 W C 1.420 178.010 176.519 0.118 0.000 1.208 237 W CA 1.375 58.830 57.345 0.184 0.000 1.274 237 W CB -0.071 29.609 29.460 0.366 0.000 1.138 237 W HN -0.039 nan 8.180 nan 0.000 0.515 238 I N 0.402 121.212 120.570 0.400 0.000 2.202 238 I HA -0.302 3.868 4.170 0.000 0.000 0.242 238 I C 2.020 178.099 176.117 -0.064 0.000 1.091 238 I CA 1.674 63.081 61.300 0.178 0.000 1.368 238 I CB -0.646 37.518 38.000 0.274 0.000 1.058 238 I HN -0.129 nan 8.210 nan 0.000 0.410 239 D N 0.494 120.889 120.400 -0.009 0.000 2.144 239 D HA -0.209 4.431 4.640 0.000 0.000 0.199 239 D C 2.195 178.412 176.300 -0.139 0.000 0.984 239 D CA 1.122 55.083 54.000 -0.064 0.000 0.834 239 D CB -0.258 40.540 40.800 -0.004 0.000 0.955 239 D HN 0.245 nan 8.370 nan 0.000 0.465 240 R N 0.438 120.843 120.500 -0.159 0.000 2.092 240 R HA -0.027 4.313 4.340 0.000 0.000 0.231 240 R C 2.034 178.149 176.300 -0.309 0.000 1.119 240 R CA 1.262 57.239 56.100 -0.206 0.000 0.970 240 R CB 0.025 30.205 30.300 -0.200 0.000 0.864 240 R HN -0.051 nan 8.270 nan 0.000 0.440 241 S N 0.438 115.858 115.700 -0.468 0.000 2.423 241 S HA -0.050 4.420 4.470 0.000 0.000 0.231 241 S C 1.625 175.977 174.600 -0.413 0.000 1.014 241 S CA 1.123 59.024 58.200 -0.499 0.000 0.965 241 S CB 0.006 62.764 63.200 -0.736 0.000 0.785 241 S HN 0.357 nan 8.310 nan 0.000 0.495 242 M N 0.486 119.767 119.600 -0.531 0.000 2.618 242 M HA 0.108 4.588 4.480 0.000 0.000 0.240 242 M C 1.307 177.367 176.300 -0.400 0.000 1.123 242 M CA 0.761 55.501 55.300 -0.933 0.000 1.060 242 M CB -0.004 32.108 32.600 -0.814 0.000 1.535 242 M HN 0.118 nan 8.290 nan 0.000 0.507 243 K N -0.524 119.756 120.400 -0.199 0.000 2.380 243 K HA 0.120 4.441 4.320 0.000 0.000 0.198 243 K C 0.583 177.161 176.600 -0.036 0.000 1.070 243 K CA 0.488 56.731 56.287 -0.073 0.000 1.040 243 K CB 0.828 33.284 32.500 -0.074 0.000 0.903 243 K HN 0.306 nan 8.250 nan 0.000 0.549 244 T N 0.000 114.522 114.554 -0.053 0.000 3.816 244 T HA 0.000 4.350 4.350 0.000 0.000 0.228 244 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 244 T CB 0.000 68.829 68.868 -0.065 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658