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 1lqd_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEXGcARGKY GIYTKVTAFL KWIDRSMKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.073 176.117 -0.073 0.000 1.063 16 I CA 0.000 61.277 61.300 -0.038 0.000 1.566 16 I CB 0.000 37.972 38.000 -0.047 0.000 1.214 17 V N 5.013 124.889 119.914 -0.063 0.000 2.439 17 V HA 0.848 4.969 4.120 0.001 0.000 0.282 17 V C 0.977 177.037 176.094 -0.057 0.000 1.039 17 V CA 0.850 63.093 62.300 -0.095 0.000 0.913 17 V CB 0.789 32.583 31.823 -0.049 0.000 0.983 17 V HN 1.180 nan 8.190 nan 0.000 0.460 18 G N 3.710 112.470 108.800 -0.066 0.000 2.525 18 G HA2 0.331 4.292 3.960 0.001 0.000 0.248 18 G HA3 0.331 4.292 3.960 0.001 0.000 0.248 18 G C 0.555 175.436 174.900 -0.032 0.000 1.238 18 G CA -0.313 44.770 45.100 -0.029 0.000 0.926 18 G HN 2.416 nan 8.290 nan 0.000 0.574 19 G N -2.089 106.701 108.800 -0.018 0.000 2.749 19 G HA2 0.297 4.258 3.960 0.001 0.000 0.242 19 G HA3 0.297 4.258 3.960 0.001 0.000 0.242 19 G C -0.261 174.625 174.900 -0.025 0.000 1.364 19 G CA 1.062 46.150 45.100 -0.021 0.000 0.888 19 G HN 1.560 nan 8.290 nan 0.000 0.566 20 Q N -0.065 119.717 119.800 -0.030 0.000 2.458 20 Q HA 0.487 4.828 4.340 0.001 0.000 0.282 20 Q C 0.314 176.284 176.000 -0.049 0.000 1.106 20 Q CA -0.530 55.254 55.803 -0.031 0.000 0.814 20 Q CB 1.757 30.480 28.738 -0.024 0.000 1.425 20 Q HN 0.936 nan 8.270 nan 0.000 0.437 21 E N -0.017 120.154 120.200 -0.049 0.000 2.343 21 E HA 0.174 4.525 4.350 0.001 0.000 0.269 21 E C -0.773 175.778 176.600 -0.081 0.000 1.047 21 E CA -0.385 55.975 56.400 -0.068 0.000 0.874 21 E CB 0.834 30.505 29.700 -0.049 0.000 1.033 21 E HN 0.463 nan 8.360 nan 0.000 0.409 22 c N 5.261 123.791 118.600 -0.117 0.000 2.657 22 c HA 0.139 4.710 4.570 0.001 0.000 0.404 22 c C 0.599 174.622 174.090 -0.111 0.000 1.369 22 c CA -0.483 55.766 56.329 -0.134 0.000 1.665 22 c CB -0.951 41.442 42.510 -0.194 0.000 2.453 22 c HN 0.587 nan 8.230 nan 0.000 0.599 23 K N 1.990 122.331 120.400 -0.098 0.000 2.118 23 K HA 0.150 4.470 4.320 0.001 0.000 0.240 23 K C 0.098 176.638 176.600 -0.100 0.000 1.035 23 K CA -0.399 55.840 56.287 -0.080 0.000 0.899 23 K CB 0.314 32.778 32.500 -0.060 0.000 1.085 23 K HN 0.575 nan 8.250 nan 0.000 0.498 24 D N 0.205 120.557 120.400 -0.079 0.000 2.502 24 D HA 0.077 4.718 4.640 0.001 0.000 0.249 24 D C 1.003 177.235 176.300 -0.114 0.000 1.188 24 D CA 1.775 55.724 54.000 -0.085 0.000 0.890 24 D CB -0.054 40.711 40.800 -0.058 0.000 1.140 24 D HN 0.659 nan 8.370 nan 0.000 0.505 25 G N 3.445 112.153 108.800 -0.153 0.000 2.184 25 G HA2 -0.374 3.587 3.960 0.001 0.000 0.264 25 G HA3 -0.374 3.587 3.960 0.001 0.000 0.264 25 G C 1.050 175.776 174.900 -0.289 0.000 0.975 25 G CA 0.590 45.570 45.100 -0.200 0.000 0.642 25 G HN 0.592 nan 8.290 nan 0.000 0.536 26 E N -1.045 118.987 120.200 -0.280 0.000 2.158 26 E HA 0.066 4.417 4.350 0.001 0.000 0.191 26 E C 0.814 177.085 176.600 -0.549 0.000 0.982 26 E CA 1.208 57.416 56.400 -0.320 0.000 0.823 26 E CB -0.004 29.577 29.700 -0.197 0.000 0.766 26 E HN 0.591 nan 8.360 nan 0.000 0.468 27 c N 1.281 119.511 118.600 -0.617 0.000 3.465 27 c HA 0.244 4.814 4.570 0.001 0.000 0.193 27 c C -1.590 171.927 174.090 -0.954 0.000 1.515 27 c CA -1.144 54.646 56.329 -0.899 0.000 1.340 27 c CB 0.214 42.441 42.510 -0.472 0.000 1.928 27 c HN 0.286 nan 8.230 nan 0.000 0.510 28 P HA -0.085 nan 4.420 nan 0.000 0.226 28 P C 0.851 177.872 177.300 -0.465 0.000 1.153 28 P CA 1.280 63.994 63.100 -0.643 0.000 0.777 28 P CB 0.024 31.410 31.700 -0.525 0.000 0.794 29 W N -0.002 121.224 121.300 -0.122 0.000 3.256 29 W HA 0.355 5.015 4.660 0.001 0.000 0.269 29 W C 0.687 177.177 176.519 -0.047 0.000 1.310 29 W CA -0.698 56.589 57.345 -0.096 0.000 1.673 29 W CB -1.620 27.779 29.460 -0.102 0.000 1.115 29 W HN -0.097 nan 8.180 nan 0.000 0.686 30 Q N 2.468 122.243 119.800 -0.041 0.000 2.332 30 Q HA 0.490 4.831 4.340 0.001 0.000 0.263 30 Q C -0.375 175.665 176.000 0.068 0.000 0.979 30 Q CA 0.292 56.120 55.803 0.042 0.000 0.885 30 Q CB 1.090 29.787 28.738 -0.069 0.000 1.218 30 Q HN 0.236 nan 8.270 nan 0.000 0.405 31 A N 3.651 126.532 122.820 0.101 0.000 2.430 31 A HA 0.840 5.161 4.320 0.001 0.000 0.300 31 A C -1.859 175.787 177.584 0.103 0.000 1.124 31 A CA -0.765 51.331 52.037 0.099 0.000 0.766 31 A CB 1.518 20.569 19.000 0.084 0.000 1.328 31 A HN 0.745 nan 8.150 nan 0.000 0.424 32 L N 0.744 122.010 121.223 0.072 0.000 2.476 32 L HA 0.565 4.906 4.340 0.001 0.000 0.269 32 L C -1.545 175.279 176.870 -0.077 0.000 0.965 32 L CA -0.204 54.643 54.840 0.011 0.000 0.845 32 L CB 1.535 43.617 42.059 0.039 0.000 1.259 32 L HN 0.620 nan 8.230 nan 0.000 0.403 33 L N 6.196 127.266 121.223 -0.254 0.000 2.319 33 L HA 0.498 4.839 4.340 0.001 0.000 0.280 33 L C -0.089 176.606 176.870 -0.291 0.000 1.099 33 L CA -0.505 54.143 54.840 -0.320 0.000 0.828 33 L CB 0.746 42.296 42.059 -0.849 0.000 1.150 33 L HN 0.625 nan 8.230 nan 0.000 0.442 34 I N 0.201 120.826 120.570 0.091 0.000 2.433 34 I HA 0.448 4.619 4.170 0.001 0.000 0.292 34 I C -0.187 176.180 176.117 0.416 0.000 1.001 34 I CA -0.992 60.436 61.300 0.215 0.000 1.119 34 I CB 1.630 39.692 38.000 0.103 0.000 1.289 34 I HN 0.569 nan 8.210 nan 0.000 0.438 35 N N 4.383 123.355 118.700 0.455 0.000 2.285 35 N HA 0.052 4.793 4.740 0.001 0.000 0.262 35 N C 0.579 176.188 175.510 0.165 0.000 1.299 35 N CA -0.252 52.974 53.050 0.293 0.000 0.930 35 N CB 0.268 38.817 38.487 0.103 0.000 1.157 35 N HN 0.630 nan 8.380 nan 0.000 0.532 36 E N -0.555 119.704 120.200 0.100 0.000 2.219 36 E HA -0.200 4.151 4.350 0.001 0.000 0.198 36 E C 0.227 176.856 176.600 0.048 0.000 0.998 36 E CA 1.218 57.654 56.400 0.060 0.000 0.818 36 E CB -0.215 29.505 29.700 0.034 0.000 0.741 36 E HN 0.751 nan 8.360 nan 0.000 0.477 37 E N 0.301 120.532 120.200 0.051 0.000 2.394 37 E HA 0.065 4.416 4.350 0.001 0.000 0.191 37 E C -0.463 176.161 176.600 0.041 0.000 1.044 37 E CA -0.272 56.151 56.400 0.037 0.000 0.939 37 E CB -0.768 28.949 29.700 0.029 0.000 1.089 37 E HN 0.203 nan 8.360 nan 0.000 0.456 38 N N 1.466 120.199 118.700 0.056 0.000 2.740 38 N HA -0.176 4.565 4.740 0.001 0.000 0.248 38 N C -1.153 174.381 175.510 0.040 0.000 1.062 38 N CA 0.656 53.733 53.050 0.045 0.000 0.704 38 N CB -0.824 37.673 38.487 0.017 0.000 0.968 38 N HN 0.376 nan 8.380 nan 0.000 0.547 39 E N 0.213 120.463 120.200 0.084 0.000 2.145 39 E HA 0.391 4.742 4.350 0.001 0.000 0.270 39 E C 0.555 177.238 176.600 0.138 0.000 0.906 39 E CA -0.720 55.729 56.400 0.082 0.000 0.761 39 E CB 1.360 31.115 29.700 0.091 0.000 1.116 39 E HN 0.300 nan 8.360 nan 0.000 0.408 40 G N 2.052 110.871 108.800 0.032 0.000 2.365 40 G HA2 0.192 4.153 3.960 0.001 0.000 0.249 40 G HA3 0.192 4.153 3.960 0.001 0.000 0.249 40 G C 0.060 175.020 174.900 0.100 0.000 1.288 40 G CA -0.082 45.009 45.100 -0.015 0.000 0.887 40 G HN 0.649 nan 8.290 nan 0.000 0.524 41 F N -0.680 119.271 119.950 0.003 0.000 2.856 41 F HA 0.604 5.132 4.527 0.002 0.000 0.338 41 F C 0.144 175.945 175.800 0.001 0.000 1.100 41 F CA -1.318 56.687 58.000 0.008 0.000 1.150 41 F CB 0.068 39.067 39.000 -0.001 0.000 1.101 41 F HN 0.523 nan 8.300 nan 0.000 0.548 42 c N 0.035 118.352 118.600 -0.473 0.000 3.231 42 c HA 0.753 5.324 4.570 0.001 0.000 0.343 42 c C 0.491 174.414 174.090 -0.278 0.000 1.349 42 c CA -0.436 55.692 56.329 -0.336 0.000 1.209 42 c CB 1.197 43.413 42.510 -0.490 0.000 1.475 42 c HN 0.713 nan 8.230 nan 0.000 0.460 43 G N -0.415 108.302 108.800 -0.139 0.000 3.075 43 G HA2 0.901 4.861 3.960 0.001 0.000 0.253 43 G HA3 0.901 4.861 3.960 0.001 0.000 0.253 43 G C -0.413 174.457 174.900 -0.051 0.000 1.353 43 G CA 0.070 45.141 45.100 -0.048 0.000 1.051 43 G HN 1.565 nan 8.290 nan 0.000 0.553 44 G N -2.336 106.477 108.800 0.023 0.000 2.495 44 G HA2 0.553 4.514 3.960 0.001 0.000 0.294 44 G HA3 0.553 4.514 3.960 0.001 0.000 0.294 44 G C -1.456 173.505 174.900 0.102 0.000 1.397 44 G CA -0.290 44.838 45.100 0.046 0.000 0.790 44 G HN 0.752 nan 8.290 nan 0.000 0.486 45 T N 0.673 115.300 114.554 0.121 0.000 2.861 45 T HA 0.522 4.873 4.350 0.001 0.000 0.287 45 T C -0.020 174.770 174.700 0.150 0.000 1.003 45 T CA -0.253 61.941 62.100 0.158 0.000 0.977 45 T CB 1.563 70.512 68.868 0.135 0.000 0.996 45 T HN 0.448 nan 8.240 nan 0.000 0.448 46 I N 3.569 124.238 120.570 0.166 0.000 2.436 46 I HA 0.133 4.304 4.170 0.001 0.000 0.289 46 I C 1.084 177.275 176.117 0.123 0.000 1.083 46 I CA -0.050 61.332 61.300 0.137 0.000 1.372 46 I CB 0.615 38.678 38.000 0.106 0.000 1.408 46 I HN 0.585 nan 8.210 nan 0.000 0.516 47 L N 5.075 126.389 121.223 0.151 0.000 2.298 47 L HA 0.132 4.473 4.340 0.001 0.000 0.209 47 L C 0.821 177.789 176.870 0.163 0.000 1.084 47 L CA 0.380 55.304 54.840 0.139 0.000 0.816 47 L CB -0.088 42.068 42.059 0.162 0.000 0.967 47 L HN 0.811 nan 8.230 nan 0.000 0.460 48 S N -2.266 113.579 115.700 0.242 0.000 2.683 48 S HA 0.080 4.551 4.470 0.001 0.000 0.269 48 S C 0.350 175.152 174.600 0.337 0.000 1.165 48 S CA -0.414 57.981 58.200 0.326 0.000 0.840 48 S CB 0.987 64.388 63.200 0.334 0.000 1.169 48 S HN 0.243 nan 8.310 nan 0.000 0.490 49 E N 0.145 120.483 120.200 0.230 0.000 2.204 49 E HA -0.075 4.276 4.350 0.001 0.000 0.195 49 E C 0.639 176.978 176.600 -0.435 0.000 0.990 49 E CA 1.352 57.618 56.400 -0.224 0.000 0.821 49 E CB -0.511 28.839 29.700 -0.583 0.000 0.750 49 E HN 0.543 nan 8.360 nan 0.000 0.477 50 F N -0.674 119.248 119.950 -0.046 0.000 2.720 50 F HA 0.273 4.801 4.527 0.001 0.000 0.301 50 F C 0.076 175.613 175.800 -0.439 0.000 1.103 50 F CA -0.238 57.596 58.000 -0.276 0.000 1.291 50 F CB 0.491 39.245 39.000 -0.411 0.000 1.086 50 F HN -0.143 nan 8.300 nan 0.000 0.592 51 Y N 0.568 120.978 120.300 0.184 0.000 2.429 51 Y HA 0.584 5.134 4.550 0.001 0.000 0.342 51 Y C -0.140 175.824 175.900 0.106 0.000 1.004 51 Y CA -1.463 56.719 58.100 0.136 0.000 1.075 51 Y CB 1.428 39.962 38.460 0.124 0.000 1.214 51 Y HN -0.350 nan 8.280 nan 0.000 0.455 52 I N 4.163 124.893 120.570 0.268 0.000 2.498 52 I HA 0.266 4.436 4.170 0.001 0.000 0.290 52 I C -1.068 175.166 176.117 0.195 0.000 1.032 52 I CA -0.952 60.461 61.300 0.187 0.000 1.073 52 I CB 1.666 39.750 38.000 0.140 0.000 1.251 52 I HN 0.426 nan 8.210 nan 0.000 0.426 53 L N 5.938 127.258 121.223 0.161 0.000 2.282 53 L HA 0.712 5.053 4.340 0.001 0.000 0.288 53 L C -0.020 176.909 176.870 0.098 0.000 1.033 53 L CA 0.767 55.696 54.840 0.149 0.000 0.807 53 L CB 1.414 43.561 42.059 0.147 0.000 1.209 53 L HN 0.786 nan 8.230 nan 0.000 0.423 54 T N 3.136 117.731 114.554 0.068 0.000 2.654 54 T HA 0.844 5.195 4.350 0.001 0.000 0.289 54 T C -1.247 173.406 174.700 -0.078 0.000 1.062 54 T CA -0.094 61.996 62.100 -0.017 0.000 1.041 54 T CB 1.325 70.155 68.868 -0.063 0.000 1.417 54 T HN 0.831 nan 8.240 nan 0.000 0.510 55 A N 0.465 123.166 122.820 -0.198 0.000 2.301 55 A HA 0.731 5.052 4.320 0.001 0.000 0.312 55 A C 1.342 178.676 177.584 -0.417 0.000 1.182 55 A CA 0.164 52.011 52.037 -0.318 0.000 0.826 55 A CB 0.520 19.247 19.000 -0.457 0.000 1.134 55 A HN 1.094 nan 8.150 nan 0.000 0.501 56 A N 1.291 123.825 122.820 -0.477 0.000 1.972 56 A HA -0.165 4.156 4.320 0.001 0.000 0.219 56 A C 1.793 179.056 177.584 -0.535 0.000 1.169 56 A CA 1.822 53.537 52.037 -0.537 0.000 0.635 56 A CB -1.036 17.518 19.000 -0.743 0.000 0.810 56 A HN 1.096 nan 8.150 nan 0.000 0.446 57 H N -1.882 116.722 119.070 -0.777 0.000 2.491 57 H HA -0.096 4.461 4.556 0.001 0.000 0.290 57 H C 1.824 177.166 175.328 0.023 0.000 1.050 57 H CA 1.406 57.198 56.048 -0.425 0.000 1.309 57 H CB -0.712 28.643 29.762 -0.678 0.000 1.392 57 H HN 0.418 nan 8.280 nan 0.000 0.554 58 c N 1.325 119.707 118.600 -0.363 0.000 2.432 58 c HA 0.012 4.583 4.570 0.001 0.000 0.282 58 c C 2.814 176.936 174.090 0.054 0.000 1.388 58 c CA 0.261 56.520 56.329 -0.117 0.000 1.777 58 c CB -0.926 41.399 42.510 -0.308 0.000 1.882 58 c HN 0.524 nan 8.230 nan 0.000 0.520 59 L N -1.408 119.812 121.223 -0.005 0.000 2.551 59 L HA -0.042 4.299 4.340 0.001 0.000 0.228 59 L C 0.533 177.381 176.870 -0.037 0.000 1.153 59 L CA 0.910 55.733 54.840 -0.029 0.000 0.851 59 L CB -0.716 41.310 42.059 -0.056 0.000 0.959 59 L HN 0.404 nan 8.230 nan 0.000 0.451 60 Y N 1.098 121.415 120.300 0.028 0.000 2.928 60 Y HA 0.512 5.062 4.550 -0.000 0.000 0.390 60 Y C 1.262 177.151 175.900 -0.020 0.000 1.101 60 Y CA -0.976 57.151 58.100 0.045 0.000 1.777 60 Y CB -0.484 38.035 38.460 0.099 0.000 1.720 60 Y HN 0.073 nan 8.280 nan 0.000 0.484 61 A N 1.559 124.142 122.820 -0.394 0.000 2.512 61 A HA -0.253 4.068 4.320 0.001 0.000 0.276 61 A C 1.747 179.324 177.584 -0.011 0.000 0.917 61 A CA 1.012 52.857 52.037 -0.319 0.000 1.061 61 A CB 0.167 18.795 19.000 -0.620 0.000 0.761 61 A HN 0.916 nan 8.150 nan 0.000 0.396 62 K N 2.231 122.632 120.400 0.002 0.000 2.211 62 K HA -0.027 4.294 4.320 0.001 0.000 0.203 62 K C 0.680 177.315 176.600 0.058 0.000 1.050 62 K CA 1.260 57.567 56.287 0.033 0.000 0.945 62 K CB 0.202 32.707 32.500 0.009 0.000 0.732 62 K HN 0.657 nan 8.250 nan 0.000 0.451 63 R N 0.228 120.777 120.500 0.082 0.000 2.548 63 R HA 0.325 4.666 4.340 0.001 0.000 0.280 63 R C -1.574 174.825 176.300 0.166 0.000 1.061 63 R CA -0.761 55.360 56.100 0.034 0.000 0.915 63 R CB 1.581 31.877 30.300 -0.006 0.000 1.210 63 R HN 0.193 nan 8.270 nan 0.000 0.442 64 F N -0.499 119.513 119.950 0.103 0.000 2.662 64 F HA 0.685 5.213 4.527 0.000 0.000 0.312 64 F C -1.150 174.725 175.800 0.125 0.000 1.113 64 F CA -1.098 57.014 58.000 0.186 0.000 0.951 64 F CB 1.560 40.809 39.000 0.414 0.000 1.344 64 F HN 0.159 nan 8.300 nan 0.000 0.462 65 K N 0.612 121.200 120.400 0.314 0.000 2.409 65 K HA 0.801 5.121 4.320 0.001 0.000 0.252 65 K C -1.857 174.894 176.600 0.251 0.000 1.036 65 K CA -1.288 55.101 56.287 0.170 0.000 0.871 65 K CB 2.859 35.416 32.500 0.095 0.000 1.374 65 K HN 0.517 nan 8.250 nan 0.000 0.459 66 V N 1.813 121.836 119.914 0.182 0.000 2.409 66 V HA 0.406 4.526 4.120 0.001 0.000 0.291 66 V C -0.418 175.758 176.094 0.138 0.000 1.020 66 V CA -0.763 61.633 62.300 0.159 0.000 0.848 66 V CB 1.313 33.230 31.823 0.156 0.000 0.990 66 V HN 0.603 nan 8.190 nan 0.000 0.430 67 R N 4.013 124.570 120.500 0.094 0.000 2.532 67 R HA 0.848 5.189 4.340 0.001 0.000 0.295 67 R C -1.051 175.305 176.300 0.094 0.000 0.968 67 R CA -0.361 55.789 56.100 0.084 0.000 0.916 67 R CB 1.999 32.314 30.300 0.025 0.000 1.124 67 R HN 0.651 nan 8.270 nan 0.000 0.463 68 V N 0.181 120.161 119.914 0.110 0.000 3.102 68 V HA 0.775 4.896 4.120 0.001 0.000 0.312 68 V C 0.533 176.675 176.094 0.079 0.000 1.135 68 V CA 0.050 62.409 62.300 0.098 0.000 1.022 68 V CB 1.501 33.387 31.823 0.105 0.000 1.056 68 V HN 0.965 nan 8.190 nan 0.000 0.436 69 G N 0.723 109.556 108.800 0.055 0.000 2.184 69 G HA2 -0.216 3.745 3.960 0.001 0.000 0.264 69 G HA3 -0.216 3.745 3.960 0.001 0.000 0.264 69 G C -0.011 174.914 174.900 0.042 0.000 0.975 69 G CA 0.575 45.694 45.100 0.033 0.000 0.642 69 G HN 1.118 nan 8.290 nan 0.000 0.536 70 D N -0.557 119.893 120.400 0.083 0.000 2.304 70 D HA 0.645 5.286 4.640 0.001 0.000 0.247 70 D C 1.428 177.868 176.300 0.233 0.000 1.089 70 D CA -0.445 53.630 54.000 0.124 0.000 0.910 70 D CB 0.578 41.426 40.800 0.080 0.000 1.199 70 D HN 0.256 nan 8.370 nan 0.000 0.426 71 R N 1.131 121.761 120.500 0.218 0.000 2.591 71 R HA 0.163 4.503 4.340 0.001 0.000 0.288 71 R C -0.147 176.313 176.300 0.268 0.000 0.947 71 R CA -0.193 56.030 56.100 0.205 0.000 1.085 71 R CB 0.601 30.929 30.300 0.048 0.000 1.618 71 R HN 0.447 nan 8.270 nan 0.000 0.524 72 N N 0.465 119.285 118.700 0.200 0.000 2.542 72 N HA 0.014 4.754 4.740 0.001 0.000 0.288 72 N C 0.388 175.917 175.510 0.030 0.000 1.115 72 N CA 0.097 53.227 53.050 0.133 0.000 0.924 72 N CB 1.643 40.172 38.487 0.071 0.000 1.526 72 N HN -0.102 nan 8.380 nan 0.000 0.515 73 T N 0.044 114.577 114.554 -0.035 0.000 2.788 73 T HA -0.182 4.169 4.350 0.001 0.000 0.268 73 T C 0.800 175.464 174.700 -0.060 0.000 1.044 73 T CA 1.045 63.071 62.100 -0.124 0.000 1.139 73 T CB -0.246 68.500 68.868 -0.203 0.000 0.867 73 T HN 0.704 nan 8.240 nan 0.000 0.454 74 E N 1.355 121.542 120.200 -0.022 0.000 2.364 74 E HA 0.502 4.853 4.350 0.001 0.000 0.270 74 E C -0.129 176.467 176.600 -0.005 0.000 1.398 74 E CA -0.559 55.834 56.400 -0.012 0.000 1.721 74 E CB 0.018 29.717 29.700 -0.002 0.000 1.525 74 E HN 0.521 nan 8.360 nan 0.000 0.446 75 Q N 0.676 120.470 119.800 -0.009 0.000 2.903 75 Q HA 0.080 4.421 4.340 0.001 0.000 0.277 75 Q C -1.850 174.147 176.000 -0.006 0.000 0.933 75 Q CA -0.537 55.263 55.803 -0.004 0.000 0.822 75 Q CB 1.257 29.997 28.738 0.003 0.000 1.693 75 Q HN 0.157 nan 8.270 nan 0.000 0.447 76 E N 2.134 122.331 120.200 -0.005 0.000 2.173 76 E HA 0.112 4.462 4.350 0.001 0.000 0.249 76 E C -0.624 175.974 176.600 -0.002 0.000 0.923 76 E CA -0.180 56.217 56.400 -0.005 0.000 0.754 76 E CB 1.314 31.009 29.700 -0.008 0.000 1.177 76 E HN 0.626 nan 8.360 nan 0.000 0.430 77 E N 1.223 121.424 120.200 0.001 0.000 2.461 77 E HA -0.029 4.322 4.350 0.001 0.000 0.196 77 E C 1.069 177.669 176.600 -0.001 0.000 1.129 77 E CA 0.443 56.844 56.400 0.001 0.000 0.902 77 E CB -0.189 29.513 29.700 0.004 0.000 0.963 77 E HN 0.825 nan 8.360 nan 0.000 0.503 78 G N 0.092 108.890 108.800 -0.002 0.000 2.451 78 G HA2 -0.409 3.552 3.960 0.001 0.000 0.253 78 G HA3 -0.409 3.552 3.960 0.001 0.000 0.253 78 G C 1.060 175.960 174.900 -0.000 0.000 1.033 78 G CA 0.488 45.586 45.100 -0.003 0.000 0.633 78 G HN 0.520 nan 8.290 nan 0.000 0.537 79 G N 0.491 109.292 108.800 0.003 0.000 2.650 79 G HA2 0.346 4.307 3.960 0.001 0.000 0.214 79 G HA3 0.346 4.307 3.960 0.001 0.000 0.214 79 G C 0.595 175.506 174.900 0.019 0.000 1.136 79 G CA 0.950 46.055 45.100 0.009 0.000 0.789 79 G HN 0.626 nan 8.290 nan 0.000 0.536 80 E N 0.023 120.231 120.200 0.015 0.000 2.436 80 E HA 0.470 4.821 4.350 0.001 0.000 0.262 80 E C 0.145 176.757 176.600 0.020 0.000 1.063 80 E CA 0.787 57.199 56.400 0.020 0.000 0.944 80 E CB 0.871 30.574 29.700 0.006 0.000 0.950 80 E HN 0.281 nan 8.360 nan 0.000 0.444 81 A N 1.623 124.466 122.820 0.038 0.000 2.512 81 A HA 0.467 4.787 4.320 0.001 0.000 0.294 81 A C -1.312 176.300 177.584 0.048 0.000 1.054 81 A CA -0.751 51.298 52.037 0.021 0.000 0.756 81 A CB 1.117 20.158 19.000 0.067 0.000 1.293 81 A HN 0.303 nan 8.150 nan 0.000 0.395 82 V N 3.963 123.850 119.914 -0.046 0.000 2.472 82 V HA 0.500 4.620 4.120 0.001 0.000 0.290 82 V C -0.237 175.781 176.094 -0.127 0.000 1.037 82 V CA -0.331 61.961 62.300 -0.014 0.000 0.908 82 V CB 1.410 33.219 31.823 -0.022 0.000 0.985 82 V HN 0.889 nan 8.190 nan 0.000 0.454 83 H N 2.761 121.837 119.070 0.010 0.000 2.637 83 H HA 0.455 5.011 4.556 0.001 0.000 0.363 83 H C -0.735 174.596 175.328 0.005 0.000 1.131 83 H CA -0.648 55.402 56.048 0.004 0.000 1.183 83 H CB 2.386 32.152 29.762 0.007 0.000 1.637 83 H HN 0.669 nan 8.280 nan 0.000 0.531 84 E N 1.720 121.975 120.200 0.092 0.000 2.277 84 E HA 0.253 4.603 4.350 0.001 0.000 0.274 84 E C -0.365 176.250 176.600 0.026 0.000 1.022 84 E CA -0.857 55.559 56.400 0.027 0.000 0.853 84 E CB 2.283 31.978 29.700 -0.008 0.000 1.086 84 E HN 0.152 nan 8.360 nan 0.000 0.397 85 V N 2.731 122.618 119.914 -0.045 0.000 2.406 85 V HA -0.007 4.114 4.120 0.001 0.000 0.272 85 V C 1.268 177.324 176.094 -0.063 0.000 1.043 85 V CA 0.212 62.479 62.300 -0.055 0.000 0.915 85 V CB 1.082 32.827 31.823 -0.130 0.000 0.988 85 V HN 0.815 nan 8.190 nan 0.000 0.466 86 E N 4.137 124.315 120.200 -0.037 0.000 2.075 86 E HA 0.046 4.397 4.350 0.001 0.000 0.190 86 E C -0.027 176.546 176.600 -0.045 0.000 0.969 86 E CA 0.724 57.097 56.400 -0.045 0.000 0.815 86 E CB 0.641 30.311 29.700 -0.051 0.000 0.776 86 E HN 0.554 nan 8.360 nan 0.000 0.457 87 V N 1.356 121.251 119.914 -0.031 0.000 2.760 87 V HA 0.339 4.460 4.120 0.001 0.000 0.309 87 V C -0.682 175.434 176.094 0.038 0.000 1.077 87 V CA -0.998 61.300 62.300 -0.004 0.000 0.910 87 V CB 1.951 33.775 31.823 0.002 0.000 1.008 87 V HN -0.084 nan 8.190 nan 0.000 0.424 88 V N 5.273 125.217 119.914 0.050 0.000 2.417 88 V HA 0.537 4.658 4.120 0.001 0.000 0.291 88 V C -0.345 175.811 176.094 0.103 0.000 1.024 88 V CA -0.290 62.070 62.300 0.101 0.000 0.861 88 V CB 1.624 33.512 31.823 0.107 0.000 0.985 88 V HN 0.727 nan 8.190 nan 0.000 0.436 89 I N 5.381 126.035 120.570 0.139 0.000 2.464 89 I HA 0.411 4.582 4.170 0.001 0.000 0.277 89 I C -0.018 176.265 176.117 0.276 0.000 1.040 89 I CA -0.407 60.978 61.300 0.142 0.000 1.153 89 I CB 1.129 39.155 38.000 0.042 0.000 1.274 89 I HN 0.575 nan 8.210 nan 0.000 0.469 90 K N 5.384 125.940 120.400 0.260 0.000 2.130 90 K HA 0.292 4.613 4.320 0.001 0.000 0.268 90 K C -0.039 176.799 176.600 0.398 0.000 0.983 90 K CA -0.560 55.898 56.287 0.286 0.000 0.893 90 K CB 1.058 33.661 32.500 0.171 0.000 1.066 90 K HN 0.443 nan 8.250 nan 0.000 0.450 91 H N 3.759 122.959 119.070 0.215 0.000 3.046 91 H HA -0.044 4.513 4.556 0.000 0.000 0.303 91 H C 0.489 175.904 175.328 0.145 0.000 1.002 91 H CA 0.494 56.589 56.048 0.078 0.000 1.460 91 H CB 0.830 30.338 29.762 -0.422 0.000 1.493 91 H HN 0.843 nan 8.280 nan 0.000 0.559 92 N N 4.943 123.791 118.700 0.247 0.000 2.205 92 N HA -0.196 4.545 4.740 0.001 0.000 0.186 92 N C 0.917 176.545 175.510 0.196 0.000 1.015 92 N CA 1.220 54.398 53.050 0.213 0.000 0.862 92 N CB -0.254 38.301 38.487 0.113 0.000 0.986 92 N HN 0.537 nan 8.380 nan 0.000 0.429 93 R N -0.698 119.930 120.500 0.212 0.000 2.363 93 R HA 0.140 4.481 4.340 0.001 0.000 0.236 93 R C -0.342 175.888 176.300 -0.116 0.000 0.966 93 R CA -0.510 55.436 56.100 -0.257 0.000 1.100 93 R CB -0.499 29.154 30.300 -1.079 0.000 1.125 93 R HN 0.176 nan 8.270 nan 0.000 0.514 94 F N 1.614 121.589 119.950 0.041 0.000 2.543 94 F HA 0.059 4.589 4.527 0.006 0.000 0.375 94 F C 0.257 176.121 175.800 0.106 0.000 1.075 94 F CA -0.056 58.013 58.000 0.115 0.000 1.225 94 F CB 0.950 40.025 39.000 0.125 0.000 1.099 94 F HN -0.243 nan 8.300 nan 0.000 0.561 95 T N 5.750 119.882 114.554 -0.704 0.000 2.809 95 T HA 0.220 4.571 4.350 0.001 0.000 0.296 95 T C 0.798 174.963 174.700 -0.891 0.000 1.015 95 T CA -0.786 60.935 62.100 -0.631 0.000 0.954 95 T CB 0.962 69.707 68.868 -0.206 0.000 0.950 95 T HN 0.762 nan 8.240 nan 0.000 0.450 96 K N 3.027 122.938 120.400 -0.814 0.000 2.360 96 K HA -0.060 4.261 4.320 0.001 0.000 0.201 96 K C 1.790 178.260 176.600 -0.216 0.000 1.046 96 K CA 1.414 57.435 56.287 -0.445 0.000 0.940 96 K CB 0.080 32.417 32.500 -0.271 0.000 0.748 96 K HN 0.654 nan 8.250 nan 0.000 0.465 97 E N -0.995 119.066 120.200 -0.233 0.000 2.046 97 E HA -0.092 4.258 4.350 0.001 0.000 0.190 97 E C 1.563 178.010 176.600 -0.254 0.000 0.982 97 E CA 1.923 58.205 56.400 -0.197 0.000 0.800 97 E CB -0.269 29.351 29.700 -0.134 0.000 0.756 97 E HN 0.549 nan 8.360 nan 0.000 0.449 98 T N -3.742 110.686 114.554 -0.210 0.000 2.975 98 T HA 0.093 4.444 4.350 0.001 0.000 0.257 98 T C 0.127 174.716 174.700 -0.186 0.000 1.003 98 T CA -0.329 61.624 62.100 -0.245 0.000 0.932 98 T CB 0.184 69.004 68.868 -0.079 0.000 1.087 98 T HN -0.025 nan 8.240 nan 0.000 0.512 99 Y N 0.838 120.985 120.300 -0.255 0.000 4.786 99 Y HA -0.116 4.433 4.550 -0.002 0.000 0.243 99 Y C 0.200 176.204 175.900 0.174 0.000 1.027 99 Y CA -0.274 57.829 58.100 0.005 0.000 2.052 99 Y CB -2.403 36.023 38.460 -0.057 0.000 1.578 99 Y HN 0.426 nan 8.280 nan 0.000 0.655 100 D N -0.012 120.515 120.400 0.212 0.000 2.389 100 D HA 0.342 4.983 4.640 0.001 0.000 0.247 100 D C 0.488 176.977 176.300 0.314 0.000 1.128 100 D CA 0.646 54.752 54.000 0.177 0.000 0.884 100 D CB -0.012 40.874 40.800 0.144 0.000 1.194 100 D HN 0.108 nan 8.370 nan 0.000 0.441 101 F N 0.959 120.987 119.950 0.129 0.000 3.028 101 F HA -0.217 4.310 4.527 0.000 0.000 0.306 101 F C 0.335 176.120 175.800 -0.025 0.000 0.896 101 F CA 0.113 58.051 58.000 -0.103 0.000 1.184 101 F CB -1.300 37.525 39.000 -0.292 0.000 1.213 101 F HN 0.355 nan 8.300 nan 0.000 0.629 102 D N 2.366 122.836 120.400 0.117 0.000 2.558 102 D HA 0.484 5.124 4.640 0.001 0.000 0.221 102 D C -0.091 176.071 176.300 -0.231 0.000 1.143 102 D CA 0.395 54.386 54.000 -0.015 0.000 1.010 102 D CB 0.098 40.973 40.800 0.125 0.000 1.068 102 D HN 0.442 nan 8.370 nan 0.000 0.511 103 I N 0.724 121.093 120.570 -0.336 0.000 2.722 103 I HA 0.666 4.837 4.170 0.001 0.000 0.292 103 I C -1.984 174.025 176.117 -0.179 0.000 1.267 103 I CA -0.563 60.532 61.300 -0.343 0.000 1.036 103 I CB 1.687 39.277 38.000 -0.683 0.000 1.281 103 I HN 0.224 nan 8.210 nan 0.000 0.423 104 A N 6.147 128.985 122.820 0.030 0.000 2.566 104 A HA 0.756 5.077 4.320 0.001 0.000 0.297 104 A C -1.977 175.774 177.584 0.279 0.000 1.059 104 A CA -0.470 51.709 52.037 0.236 0.000 0.691 104 A CB 1.806 20.862 19.000 0.094 0.000 1.282 104 A HN 0.439 nan 8.150 nan 0.000 0.401 105 V N 1.950 122.065 119.914 0.335 0.000 2.769 105 V HA 0.650 4.771 4.120 0.001 0.000 0.312 105 V C -0.517 175.724 176.094 0.246 0.000 1.058 105 V CA -0.491 61.964 62.300 0.259 0.000 0.952 105 V CB 1.681 33.606 31.823 0.170 0.000 1.019 105 V HN 0.740 nan 8.190 nan 0.000 0.445 106 L N 3.773 125.158 121.223 0.269 0.000 2.381 106 L HA 0.638 4.979 4.340 0.001 0.000 0.274 106 L C -0.302 176.654 176.870 0.143 0.000 0.988 106 L CA -0.622 54.342 54.840 0.208 0.000 0.824 106 L CB 1.947 44.125 42.059 0.200 0.000 1.263 106 L HN 0.589 nan 8.230 nan 0.000 0.410 107 R N 3.544 124.057 120.500 0.022 0.000 2.207 107 R HA 0.602 4.943 4.340 0.001 0.000 0.334 107 R C -1.038 175.195 176.300 -0.113 0.000 1.013 107 R CA -0.397 55.547 56.100 -0.261 0.000 0.858 107 R CB 0.647 30.788 30.300 -0.266 0.000 1.094 107 R HN 0.585 nan 8.270 nan 0.000 0.457 108 L N 4.772 125.958 121.223 -0.062 0.000 2.418 108 L HA 0.240 4.581 4.340 0.001 0.000 0.265 108 L C 1.244 178.193 176.870 0.132 0.000 1.143 108 L CA -0.386 54.486 54.840 0.053 0.000 0.809 108 L CB 0.985 43.067 42.059 0.039 0.000 1.124 108 L HN 0.722 nan 8.230 nan 0.000 0.456 109 K N -0.041 120.426 120.400 0.111 0.000 2.097 109 K HA -0.044 4.277 4.320 0.001 0.000 0.205 109 K C 0.464 177.191 176.600 0.210 0.000 1.050 109 K CA 1.096 57.445 56.287 0.104 0.000 0.938 109 K CB 0.023 32.554 32.500 0.051 0.000 0.718 109 K HN 0.816 nan 8.250 nan 0.000 0.442 110 T N -0.208 114.496 114.554 0.250 0.000 2.863 110 T HA 0.368 4.718 4.350 0.001 0.000 0.285 110 T C -2.859 171.883 174.700 0.070 0.000 1.009 110 T CA -2.552 59.684 62.100 0.228 0.000 0.989 110 T CB 2.172 71.120 68.868 0.133 0.000 1.004 110 T HN -0.193 nan 8.240 nan 0.000 0.455 111 P HA 0.286 nan 4.420 nan 0.000 0.271 111 P C -0.355 176.711 177.300 -0.389 0.000 1.218 111 P CA -0.479 62.106 63.100 -0.858 0.000 0.780 111 P CB 0.761 31.929 31.700 -0.887 0.000 0.901 112 I N 1.852 122.102 120.570 -0.532 0.000 2.474 112 I HA 0.099 4.269 4.170 0.001 0.000 0.287 112 I C 0.872 176.740 176.117 -0.415 0.000 1.048 112 I CA 0.214 61.291 61.300 -0.372 0.000 1.383 112 I CB 0.512 38.352 38.000 -0.266 0.000 1.412 112 I HN 0.201 nan 8.210 nan 0.000 0.531 113 T N 6.887 121.327 114.554 -0.190 0.000 2.753 113 T HA 0.371 4.722 4.350 0.001 0.000 0.297 113 T C -0.113 174.542 174.700 -0.074 0.000 0.981 113 T CA -0.409 61.543 62.100 -0.246 0.000 0.956 113 T CB -0.085 68.717 68.868 -0.110 0.000 0.936 113 T HN 0.068 nan 8.240 nan 0.000 0.463 114 F N 4.376 124.308 119.950 -0.030 0.000 2.506 114 F HA 0.494 5.022 4.527 0.001 0.000 0.351 114 F C 1.392 177.181 175.800 -0.018 0.000 1.136 114 F CA -0.853 57.134 58.000 -0.022 0.000 1.298 114 F CB 0.206 39.196 39.000 -0.016 0.000 1.145 114 F HN 0.594 nan 8.300 nan 0.000 0.593 115 R N 0.840 121.451 120.500 0.185 0.000 3.091 115 R HA 0.489 4.829 4.340 0.001 0.000 0.266 115 R C -1.354 174.965 176.300 0.032 0.000 0.981 115 R CA -1.235 54.915 56.100 0.082 0.000 0.845 115 R CB 0.698 31.030 30.300 0.054 0.000 1.498 115 R HN 0.396 nan 8.270 nan 0.000 0.437 116 M N 2.517 122.119 119.600 0.005 0.000 2.260 116 M HA 0.125 4.606 4.480 0.001 0.000 0.348 116 M C -0.271 176.002 176.300 -0.044 0.000 1.342 116 M CA 1.132 56.414 55.300 -0.029 0.000 1.040 116 M CB -0.318 32.266 32.600 -0.027 0.000 1.810 116 M HN 0.711 nan 8.290 nan 0.000 0.453 117 N N 1.701 120.343 118.700 -0.096 0.000 2.878 117 N HA -0.143 4.598 4.740 0.001 0.000 0.247 117 N C -1.396 174.054 175.510 -0.101 0.000 1.021 117 N CA 1.048 54.023 53.050 -0.125 0.000 0.873 117 N CB -1.396 37.042 38.487 -0.081 0.000 1.128 117 N HN 0.461 nan 8.380 nan 0.000 0.571 118 V N -0.320 119.557 119.914 -0.062 0.000 2.498 118 V HA 0.838 4.958 4.120 0.001 0.000 0.283 118 V C -0.230 175.846 176.094 -0.029 0.000 1.015 118 V CA -0.253 62.050 62.300 0.004 0.000 0.867 118 V CB 1.594 33.483 31.823 0.109 0.000 1.025 118 V HN 0.384 nan 8.190 nan 0.000 0.441 119 A N 6.554 129.262 122.820 -0.187 0.000 2.594 119 A HA 0.988 5.309 4.320 0.001 0.000 0.296 119 A C -3.275 174.111 177.584 -0.329 0.000 1.061 119 A CA -1.281 50.485 52.037 -0.450 0.000 0.689 119 A CB 2.461 21.311 19.000 -0.250 0.000 1.280 119 A HN 0.440 nan 8.150 nan 0.000 0.406 120 P HA 0.512 nan 4.420 nan 0.000 0.276 120 P C -0.274 177.027 177.300 0.002 0.000 1.244 120 P CA -0.001 62.986 63.100 -0.190 0.000 0.801 120 P CB 1.503 33.038 31.700 -0.274 0.000 1.006 121 A N 1.369 124.177 122.820 -0.020 0.000 2.312 121 A HA 0.463 4.784 4.320 0.001 0.000 0.328 121 A C 0.059 177.520 177.584 -0.206 0.000 1.158 121 A CA -0.503 51.377 52.037 -0.262 0.000 0.821 121 A CB 0.139 18.851 19.000 -0.480 0.000 1.170 121 A HN 0.619 nan 8.150 nan 0.000 0.490 122 C N 1.473 120.581 119.300 -0.319 0.000 2.601 122 C HA 0.431 4.891 4.460 0.001 0.000 0.409 122 C C 0.825 175.797 174.990 -0.029 0.000 1.293 122 C CA -0.222 58.645 59.018 -0.252 0.000 2.101 122 C CB -1.034 26.320 27.740 -0.643 0.000 2.639 122 C HN 0.729 nan 8.230 nan 0.000 0.592 123 L N 1.621 122.891 121.223 0.078 0.000 2.416 123 L HA 0.490 4.830 4.340 0.001 0.000 0.263 123 L C 0.334 177.368 176.870 0.273 0.000 1.065 123 L CA -0.308 54.629 54.840 0.160 0.000 0.798 123 L CB 0.741 42.867 42.059 0.112 0.000 1.267 123 L HN 0.677 nan 8.230 nan 0.000 0.467 124 E N -0.282 120.014 120.200 0.161 0.000 2.227 124 E HA 0.260 4.611 4.350 0.001 0.000 0.268 124 E C 0.031 176.691 176.600 0.100 0.000 0.907 124 E CA -0.633 55.830 56.400 0.105 0.000 0.786 124 E CB 2.520 32.261 29.700 0.067 0.000 1.191 124 E HN 0.381 nan 8.360 nan 0.000 0.411 125 R N 1.924 122.456 120.500 0.054 0.000 2.096 125 R HA -0.200 4.141 4.340 0.001 0.000 0.229 125 R C 0.857 177.141 176.300 -0.027 0.000 1.134 125 R CA 2.317 58.421 56.100 0.007 0.000 0.917 125 R CB -0.167 30.132 30.300 -0.001 0.000 0.832 125 R HN 0.560 nan 8.270 nan 0.000 0.430 126 D N -0.390 120.005 120.400 -0.009 0.000 2.126 126 D HA -0.235 4.405 4.640 0.001 0.000 0.190 126 D C 1.432 177.700 176.300 -0.053 0.000 1.001 126 D CA 1.487 55.468 54.000 -0.032 0.000 0.841 126 D CB -0.658 40.139 40.800 -0.005 0.000 0.949 126 D HN 0.431 nan 8.370 nan 0.000 0.446 127 W N 1.675 122.871 121.300 -0.173 0.000 2.358 127 W HA -0.121 4.539 4.660 0.001 0.000 0.303 127 W C 2.426 178.764 176.519 -0.302 0.000 1.208 127 W CA 2.379 59.579 57.345 -0.242 0.000 1.274 127 W CB -0.424 28.878 29.460 -0.263 0.000 1.138 127 W HN -0.009 nan 8.180 nan 0.000 0.515 128 A N 0.247 122.907 122.820 -0.268 0.000 1.877 128 A HA -0.250 4.071 4.320 0.001 0.000 0.216 128 A C 1.843 179.135 177.584 -0.488 0.000 1.186 128 A CA 2.019 53.790 52.037 -0.444 0.000 0.620 128 A CB -0.941 17.959 19.000 -0.167 0.000 0.822 128 A HN 0.475 nan 8.150 nan 0.000 0.443 129 E N 0.406 120.398 120.200 -0.346 0.000 2.106 129 E HA -0.091 4.259 4.350 0.001 0.000 0.192 129 E C 1.275 177.650 176.600 -0.375 0.000 0.984 129 E CA 1.184 57.382 56.400 -0.337 0.000 0.806 129 E CB -0.151 29.408 29.700 -0.235 0.000 0.750 129 E HN 0.675 nan 8.360 nan 0.000 0.458 130 S N 0.673 116.140 115.700 -0.389 0.000 2.767 130 S HA 0.149 4.620 4.470 0.001 0.000 0.253 130 S C 0.951 175.270 174.600 -0.469 0.000 1.082 130 S CA -0.093 57.889 58.200 -0.362 0.000 1.148 130 S CB -0.239 62.801 63.200 -0.266 0.000 0.808 130 S HN 0.228 nan 8.310 nan 0.000 0.466 131 M N -0.188 119.037 119.600 -0.625 0.000 2.783 131 M HA -0.270 4.210 4.480 0.001 0.000 0.145 131 M C 1.341 177.046 176.300 -0.992 0.000 0.697 131 M CA 1.907 56.603 55.300 -1.006 0.000 0.539 131 M CB -2.768 29.346 32.600 -0.810 0.000 1.989 131 M HN 0.740 nan 8.290 nan 0.000 0.302 132 T N -3.023 111.181 114.554 -0.583 0.000 3.086 132 T HA 0.178 4.528 4.350 0.001 0.000 0.250 132 T C 0.826 175.385 174.700 -0.235 0.000 1.074 132 T CA -0.112 61.758 62.100 -0.382 0.000 0.988 132 T CB 0.322 69.017 68.868 -0.287 0.000 0.988 132 T HN 0.361 nan 8.240 nan 0.000 0.530 133 Q N 1.401 121.082 119.800 -0.198 0.000 2.535 133 Q HA 0.283 4.624 4.340 0.001 0.000 0.228 133 Q C 0.988 177.063 176.000 0.125 0.000 1.062 133 Q CA 0.132 55.938 55.803 0.005 0.000 0.967 133 Q CB 0.886 29.684 28.738 0.100 0.000 1.273 133 Q HN 0.280 nan 8.270 nan 0.000 0.554 134 K N -0.076 120.392 120.400 0.113 0.000 2.031 134 K HA -0.071 4.250 4.320 0.001 0.000 0.205 134 K C 1.123 177.825 176.600 0.170 0.000 1.049 134 K CA 1.511 57.870 56.287 0.119 0.000 0.939 134 K CB 0.103 32.639 32.500 0.060 0.000 0.717 134 K HN 0.841 nan 8.250 nan 0.000 0.438 135 T N -3.308 111.319 114.554 0.121 0.000 2.831 135 T HA 0.741 5.092 4.350 0.001 0.000 0.287 135 T C 0.050 174.702 174.700 -0.080 0.000 1.070 135 T CA -0.726 61.372 62.100 -0.003 0.000 1.010 135 T CB 2.123 70.975 68.868 -0.027 0.000 1.264 135 T HN 0.148 nan 8.240 nan 0.000 0.532 136 G N -0.616 108.023 108.800 -0.268 0.000 2.766 136 G HA2 0.702 4.663 3.960 0.001 0.000 0.288 136 G HA3 0.702 4.663 3.960 0.001 0.000 0.288 136 G C -1.822 172.855 174.900 -0.371 0.000 1.408 136 G CA -1.041 43.825 45.100 -0.390 0.000 0.852 136 G HN 0.861 nan 8.290 nan 0.000 0.487 137 I N 0.015 120.337 120.570 -0.413 0.000 2.533 137 I HA 0.525 4.695 4.170 0.001 0.000 0.290 137 I C -0.537 175.440 176.117 -0.234 0.000 1.056 137 I CA -1.038 60.140 61.300 -0.203 0.000 1.057 137 I CB 2.222 40.238 38.000 0.026 0.000 1.240 137 I HN 0.344 nan 8.210 nan 0.000 0.423 138 V N 5.741 125.581 119.914 -0.123 0.000 2.715 138 V HA 0.879 5.000 4.120 0.001 0.000 0.310 138 V C -0.495 175.612 176.094 0.021 0.000 1.054 138 V CA 0.029 62.323 62.300 -0.011 0.000 0.928 138 V CB 2.151 34.035 31.823 0.102 0.000 1.007 138 V HN 0.919 nan 8.190 nan 0.000 0.437 139 S N 3.459 119.182 115.700 0.039 0.000 2.625 139 S HA 1.037 5.508 4.470 0.001 0.000 0.271 139 S C -0.370 174.199 174.600 -0.052 0.000 1.161 139 S CA -0.192 57.990 58.200 -0.029 0.000 0.820 139 S CB 1.613 64.779 63.200 -0.056 0.000 1.137 139 S HN 2.090 nan 8.310 nan 0.000 0.470 140 G N -0.430 108.269 108.800 -0.169 0.000 2.320 140 G HA2 0.418 4.379 3.960 0.001 0.000 0.297 140 G HA3 0.418 4.379 3.960 0.001 0.000 0.297 140 G C -1.420 173.300 174.900 -0.300 0.000 1.344 140 G CA -0.860 44.130 45.100 -0.184 0.000 0.851 140 G HN 0.601 nan 8.290 nan 0.000 0.567 141 F N 1.791 121.737 119.950 -0.007 0.000 2.730 141 F HA 0.441 4.969 4.527 0.001 0.000 0.295 141 F C 1.705 177.507 175.800 0.003 0.000 1.143 141 F CA 0.141 58.138 58.000 -0.006 0.000 1.367 141 F CB 0.686 39.681 39.000 -0.008 0.000 0.970 141 F HN 0.645 nan 8.300 nan 0.000 0.514 142 G N 0.341 109.211 108.800 0.117 0.000 2.653 142 G HA2 0.248 4.209 3.960 0.001 0.000 0.265 142 G HA3 0.248 4.209 3.960 0.001 0.000 0.265 142 G C 0.099 175.035 174.900 0.060 0.000 1.237 142 G CA -0.793 44.360 45.100 0.089 0.000 0.946 142 G HN 0.193 nan 8.290 nan 0.000 0.522 143 R N -0.966 119.565 120.500 0.052 0.000 2.638 143 R HA 0.070 4.411 4.340 0.001 0.000 0.268 143 R C 1.442 177.726 176.300 -0.027 0.000 1.006 143 R CA 0.835 56.955 56.100 0.033 0.000 1.088 143 R CB 0.220 30.549 30.300 0.050 0.000 0.950 143 R HN 0.645 nan 8.270 nan 0.000 0.419 144 T N -1.326 113.176 114.554 -0.088 0.000 3.081 144 T HA 0.084 4.434 4.350 0.001 0.000 0.250 144 T C 0.155 174.501 174.700 -0.591 0.000 1.100 144 T CA 0.344 62.264 62.100 -0.299 0.000 1.038 144 T CB -0.055 68.606 68.868 -0.344 0.000 0.962 144 T HN 0.662 nan 8.240 nan 0.000 0.516 148 K N 0.856 121.307 120.400 0.086 0.000 2.352 148 K HA 0.246 4.567 4.320 0.001 0.000 0.194 148 K C 1.150 177.796 176.600 0.077 0.000 1.038 148 K CA 0.447 56.772 56.287 0.063 0.000 1.023 148 K CB 0.824 33.347 32.500 0.038 0.000 0.840 148 K HN 0.043 nan 8.250 nan 0.000 0.519 149 G N 2.699 111.574 108.800 0.125 0.000 2.527 149 G HA2 -0.024 3.937 3.960 0.001 0.000 0.279 149 G HA3 -0.024 3.937 3.960 0.001 0.000 0.279 149 G C 0.083 175.042 174.900 0.098 0.000 1.374 149 G CA -0.361 44.821 45.100 0.137 0.000 1.053 149 G HN 0.253 nan 8.290 nan 0.000 0.539 150 R N -1.606 118.950 120.500 0.093 0.000 2.944 150 R HA 0.537 4.877 4.340 0.001 0.000 0.233 150 R C -0.577 175.767 176.300 0.074 0.000 1.346 150 R CA -0.875 55.270 56.100 0.075 0.000 1.082 150 R CB 0.430 30.768 30.300 0.064 0.000 1.434 150 R HN 0.331 nan 8.270 nan 0.000 0.510 151 Q N 1.291 121.136 119.800 0.074 0.000 2.274 151 Q HA 0.073 4.413 4.340 0.001 0.000 0.280 151 Q C -0.434 175.621 176.000 0.092 0.000 1.047 151 Q CA 0.474 56.329 55.803 0.087 0.000 0.907 151 Q CB 0.915 29.703 28.738 0.083 0.000 1.171 151 Q HN 0.580 nan 8.270 nan 0.000 0.381 152 S N 1.616 117.386 115.700 0.117 0.000 2.579 152 S HA 0.117 4.588 4.470 0.001 0.000 0.275 152 S C 0.821 175.529 174.600 0.181 0.000 1.345 152 S CA 0.144 58.422 58.200 0.129 0.000 1.031 152 S CB 0.519 63.788 63.200 0.115 0.000 0.892 152 S HN 0.808 nan 8.310 nan 0.000 0.529 153 T N 1.834 116.476 114.554 0.147 0.000 3.037 153 T HA 0.302 4.652 4.350 0.001 0.000 0.252 153 T C 0.540 175.384 174.700 0.240 0.000 1.073 153 T CA -0.106 62.073 62.100 0.132 0.000 1.091 153 T CB 0.046 68.955 68.868 0.069 0.000 0.935 153 T HN 0.375 nan 8.240 nan 0.000 0.488 154 R N 1.220 121.857 120.500 0.228 0.000 2.604 154 R HA 0.586 4.927 4.340 0.001 0.000 0.287 154 R C -0.748 175.586 176.300 0.056 0.000 0.970 154 R CA -1.259 54.952 56.100 0.184 0.000 0.946 154 R CB 1.515 31.852 30.300 0.062 0.000 1.127 154 R HN 0.249 nan 8.270 nan 0.000 0.473 155 L N 1.744 122.853 121.223 -0.190 0.000 2.331 155 L HA 0.313 4.654 4.340 0.001 0.000 0.278 155 L C -0.376 176.285 176.870 -0.349 0.000 1.106 155 L CA 0.643 55.037 54.840 -0.743 0.000 0.824 155 L CB 0.402 41.964 42.059 -0.830 0.000 1.142 155 L HN 0.436 nan 8.230 nan 0.000 0.443 156 K N 5.272 125.483 120.400 -0.315 0.000 2.350 156 K HA 0.763 5.084 4.320 0.001 0.000 0.241 156 K C -1.021 175.489 176.600 -0.150 0.000 0.994 156 K CA -0.848 55.334 56.287 -0.175 0.000 0.839 156 K CB 2.150 34.579 32.500 -0.117 0.000 1.244 156 K HN 0.771 nan 8.250 nan 0.000 0.443 157 M N 0.361 119.903 119.600 -0.096 0.000 2.619 157 M HA 0.690 5.171 4.480 0.001 0.000 0.297 157 M C -1.645 174.633 176.300 -0.037 0.000 1.229 157 M CA -1.199 54.064 55.300 -0.061 0.000 0.860 157 M CB 1.958 34.526 32.600 -0.053 0.000 1.741 157 M HN 0.420 nan 8.290 nan 0.000 0.462 158 L N 0.722 121.932 121.223 -0.023 0.000 2.526 158 L HA 0.532 4.873 4.340 0.001 0.000 0.263 158 L C -1.372 175.483 176.870 -0.026 0.000 0.943 158 L CA -0.021 54.809 54.840 -0.016 0.000 0.859 158 L CB 2.545 44.601 42.059 -0.005 0.000 1.313 158 L HN 0.946 nan 8.230 nan 0.000 0.406 159 E N 2.970 123.158 120.200 -0.020 0.000 2.259 159 E HA 0.549 4.900 4.350 0.001 0.000 0.281 159 E C -1.124 175.454 176.600 -0.037 0.000 1.037 159 E CA -0.456 55.922 56.400 -0.036 0.000 0.854 159 E CB 1.039 30.731 29.700 -0.013 0.000 1.051 159 E HN 0.524 nan 8.360 nan 0.000 0.409 160 V N 2.511 122.377 119.914 -0.080 0.000 2.443 160 V HA 0.496 4.617 4.120 0.001 0.000 0.293 160 V C -2.631 173.410 176.094 -0.089 0.000 1.021 160 V CA -2.827 59.442 62.300 -0.051 0.000 0.848 160 V CB 1.202 33.010 31.823 -0.025 0.000 0.998 160 V HN 0.556 nan 8.190 nan 0.000 0.424 161 P HA 0.223 nan 4.420 nan 0.000 0.268 161 P C -0.853 176.449 177.300 0.004 0.000 1.205 161 P CA 0.219 63.320 63.100 0.003 0.000 0.771 161 P CB 0.143 31.870 31.700 0.046 0.000 0.858 162 Y N 1.180 121.509 120.300 0.047 0.000 2.511 162 Y HA 0.137 4.688 4.550 0.001 0.000 0.332 162 Y C 0.846 176.733 175.900 -0.022 0.000 1.177 162 Y CA 0.513 58.641 58.100 0.048 0.000 1.422 162 Y CB 0.305 38.769 38.460 0.006 0.000 1.271 162 Y HN 0.074 nan 8.280 nan 0.000 0.550 163 V N 4.315 124.291 119.914 0.102 0.000 2.472 163 V HA 0.061 4.181 4.120 0.001 0.000 0.290 163 V C 0.065 176.108 176.094 -0.084 0.000 1.037 163 V CA -1.337 60.889 62.300 -0.124 0.000 0.908 163 V CB 1.543 33.064 31.823 -0.502 0.000 0.985 163 V HN 0.726 nan 8.190 nan 0.000 0.454 164 D N 3.343 123.684 120.400 -0.099 0.000 2.531 164 D HA -0.063 4.578 4.640 0.001 0.000 0.239 164 D C 1.283 177.541 176.300 -0.070 0.000 1.144 164 D CA 0.096 54.056 54.000 -0.067 0.000 0.869 164 D CB 0.760 41.529 40.800 -0.051 0.000 1.160 164 D HN 0.581 nan 8.370 nan 0.000 0.484 165 R N 4.218 124.693 120.500 -0.042 0.000 2.113 165 R HA -0.248 4.093 4.340 0.001 0.000 0.244 165 R C 2.042 178.332 176.300 -0.016 0.000 1.142 165 R CA 2.261 58.347 56.100 -0.023 0.000 0.953 165 R CB -0.236 30.050 30.300 -0.022 0.000 0.860 165 R HN 0.650 nan 8.270 nan 0.000 0.438 166 N N -0.868 117.822 118.700 -0.017 0.000 2.058 166 N HA -0.156 4.585 4.740 0.001 0.000 0.191 166 N C 1.435 176.950 175.510 0.009 0.000 1.037 166 N CA 1.816 54.864 53.050 -0.002 0.000 0.848 166 N CB -0.038 38.447 38.487 -0.003 0.000 1.021 166 N HN 0.266 nan 8.380 nan 0.000 0.422 167 S N 0.761 116.460 115.700 -0.001 0.000 2.359 167 S HA -0.216 4.254 4.470 0.001 0.000 0.224 167 S C 2.462 177.097 174.600 0.058 0.000 1.035 167 S CA 1.233 59.451 58.200 0.030 0.000 1.018 167 S CB -1.113 62.094 63.200 0.012 0.000 0.876 167 S HN 0.654 nan 8.310 nan 0.000 0.448 168 c N 2.884 121.457 118.600 -0.044 0.000 2.388 168 c HA -0.174 4.396 4.570 0.001 0.000 0.277 168 c C 2.516 176.661 174.090 0.092 0.000 1.210 168 c CA 1.482 57.797 56.329 -0.023 0.000 1.743 168 c CB -1.264 41.188 42.510 -0.098 0.000 2.047 168 c HN 0.581 nan 8.230 nan 0.000 0.458 169 K N 0.320 120.757 120.400 0.061 0.000 2.032 169 K HA -0.112 4.209 4.320 0.001 0.000 0.209 169 K C 2.089 178.736 176.600 0.079 0.000 1.048 169 K CA 1.690 58.022 56.287 0.075 0.000 0.927 169 K CB -0.416 32.115 32.500 0.052 0.000 0.712 169 K HN 0.572 nan 8.250 nan 0.000 0.441 170 L N 1.243 122.508 121.223 0.070 0.000 2.081 170 L HA -0.235 4.106 4.340 0.001 0.000 0.212 170 L C 2.621 179.539 176.870 0.079 0.000 1.080 170 L CA 1.755 56.633 54.840 0.064 0.000 0.754 170 L CB -0.659 41.436 42.059 0.060 0.000 0.893 170 L HN 0.352 nan 8.230 nan 0.000 0.433 171 S N -2.357 113.420 115.700 0.128 0.000 2.446 171 S HA -0.043 4.428 4.470 0.001 0.000 0.225 171 S C 1.212 175.878 174.600 0.109 0.000 1.016 171 S CA -0.004 58.270 58.200 0.123 0.000 0.943 171 S CB -0.081 63.236 63.200 0.196 0.000 0.786 171 S HN 0.236 nan 8.310 nan 0.000 0.508 172 S N 1.359 117.142 115.700 0.140 0.000 2.510 172 S HA 0.334 4.805 4.470 0.001 0.000 0.279 172 S C 0.919 175.584 174.600 0.109 0.000 1.284 172 S CA -0.474 57.834 58.200 0.180 0.000 1.059 172 S CB 0.533 63.877 63.200 0.241 0.000 0.901 172 S HN 0.436 nan 8.310 nan 0.000 0.491 173 S N 4.041 119.788 115.700 0.079 0.000 2.489 173 S HA 0.183 4.653 4.470 0.001 0.000 0.228 173 S C -0.169 174.103 174.600 -0.547 0.000 0.995 173 S CA 0.564 58.612 58.200 -0.254 0.000 0.934 173 S CB -0.116 62.843 63.200 -0.401 0.000 0.771 173 S HN 0.678 nan 8.310 nan 0.000 0.522 174 F N 0.311 120.331 119.950 0.117 0.000 2.522 174 F HA 0.478 5.003 4.527 -0.002 0.000 0.324 174 F C 0.172 176.058 175.800 0.143 0.000 1.077 174 F CA -1.337 56.695 58.000 0.053 0.000 0.944 174 F CB 0.759 39.672 39.000 -0.145 0.000 1.175 174 F HN -0.098 nan 8.300 nan 0.000 0.468 175 I N 4.408 125.113 120.570 0.224 0.000 2.742 175 I HA 0.002 4.173 4.170 0.001 0.000 0.287 175 I C -0.504 175.769 176.117 0.260 0.000 1.186 175 I CA -0.022 61.386 61.300 0.180 0.000 1.417 175 I CB 0.208 38.269 38.000 0.102 0.000 1.377 175 I HN 0.332 nan 8.210 nan 0.000 0.556 176 I N 8.191 128.891 120.570 0.217 0.000 2.224 176 I HA 0.050 4.220 4.170 0.001 0.000 0.293 176 I C 1.191 177.388 176.117 0.134 0.000 1.155 176 I CA -0.121 61.302 61.300 0.205 0.000 1.297 176 I CB -0.699 37.384 38.000 0.138 0.000 1.487 176 I HN 0.582 nan 8.210 nan 0.000 0.564 177 T N 2.152 116.787 114.554 0.135 0.000 2.724 177 T HA -0.040 4.311 4.350 0.001 0.000 0.324 177 T C 1.258 175.978 174.700 0.033 0.000 1.071 177 T CA -0.161 61.979 62.100 0.067 0.000 1.061 177 T CB 0.751 69.645 68.868 0.043 0.000 0.990 177 T HN 0.650 nan 8.240 nan 0.000 0.543 178 Q N 0.856 120.646 119.800 -0.017 0.000 2.541 178 Q HA -0.110 4.230 4.340 0.001 0.000 0.215 178 Q C 0.367 176.317 176.000 -0.082 0.000 0.977 178 Q CA 1.093 56.870 55.803 -0.045 0.000 0.934 178 Q CB -0.277 28.427 28.738 -0.058 0.000 0.988 178 Q HN 0.698 nan 8.270 nan 0.000 0.521 179 N N 0.117 118.760 118.700 -0.095 0.000 2.235 179 N HA 0.248 4.989 4.740 0.001 0.000 0.209 179 N C -0.208 175.379 175.510 0.129 0.000 1.122 179 N CA 0.240 53.250 53.050 -0.066 0.000 0.845 179 N CB 0.438 38.812 38.487 -0.190 0.000 1.004 179 N HN 0.311 nan 8.380 nan 0.000 0.499 180 M N 0.052 119.730 119.600 0.131 0.000 2.727 180 M HA 0.542 5.023 4.480 0.001 0.000 0.300 180 M C -1.133 175.309 176.300 0.236 0.000 1.246 180 M CA -1.106 54.296 55.300 0.169 0.000 0.835 180 M CB 2.546 35.226 32.600 0.134 0.000 1.755 180 M HN -0.024 nan 8.290 nan 0.000 0.473 181 F N -1.168 118.794 119.950 0.020 0.000 2.665 181 F HA 0.728 5.256 4.527 0.002 0.000 0.308 181 F C -1.956 173.858 175.800 0.023 0.000 1.112 181 F CA -1.217 56.788 58.000 0.007 0.000 0.972 181 F CB 0.812 39.814 39.000 0.003 0.000 1.295 181 F HN 0.536 nan 8.300 nan 0.000 0.440 182 c N 3.018 121.632 118.600 0.024 0.000 2.341 182 c HA 0.980 5.551 4.570 0.001 0.000 0.338 182 c C 0.137 174.234 174.090 0.013 0.000 1.257 182 c CA 0.094 56.372 56.329 -0.085 0.000 1.883 182 c CB 0.285 42.706 42.510 -0.148 0.000 2.334 182 c HN 1.091 nan 8.230 nan 0.000 0.524 183 A N 2.511 125.357 122.820 0.043 0.000 2.520 183 A HA 0.986 5.306 4.320 0.001 0.000 0.298 183 A C -0.137 177.555 177.584 0.180 0.000 1.051 183 A CA 0.391 52.469 52.037 0.069 0.000 0.690 183 A CB 1.308 20.261 19.000 -0.079 0.000 1.281 183 A HN 1.976 nan 8.150 nan 0.000 0.402 184 G N -0.202 108.690 108.800 0.153 0.000 2.288 184 G HA2 0.391 4.352 3.960 0.001 0.000 0.227 184 G HA3 0.391 4.352 3.960 0.001 0.000 0.227 184 G C 0.911 175.956 174.900 0.242 0.000 1.339 184 G CA 0.695 45.918 45.100 0.206 0.000 1.057 184 G HN 1.971 nan 8.290 nan 0.000 0.470 185 T N -0.594 113.944 114.554 -0.027 0.000 2.812 185 T HA -0.266 4.084 4.350 0.001 0.000 0.261 185 T C 1.287 175.983 174.700 -0.007 0.000 1.031 185 T CA 2.250 64.336 62.100 -0.024 0.000 1.158 185 T CB -0.426 68.436 68.868 -0.010 0.000 0.836 185 T HN 0.699 nan 8.240 nan 0.000 0.488 186 K N 1.886 122.292 120.400 0.009 0.000 2.511 186 K HA -0.053 4.268 4.320 0.001 0.000 0.280 186 K C 0.256 176.865 176.600 0.014 0.000 1.008 186 K CA 0.032 56.329 56.287 0.017 0.000 1.050 186 K CB 0.296 32.811 32.500 0.026 0.000 0.889 186 K HN 0.240 nan 8.250 nan 0.000 0.484 187 Q N 3.947 123.758 119.800 0.018 0.000 3.223 187 Q HA 0.035 4.376 4.340 0.001 0.000 0.299 187 Q C -0.904 175.109 176.000 0.022 0.000 1.385 187 Q CA 0.710 56.527 55.803 0.023 0.000 0.942 187 Q CB -0.129 28.632 28.738 0.038 0.000 1.748 187 Q HN 0.497 nan 8.270 nan 0.000 0.523 188 E N 0.993 121.204 120.200 0.018 0.000 2.278 188 E HA 0.464 4.815 4.350 0.001 0.000 0.272 188 E C -1.347 175.268 176.600 0.025 0.000 0.890 188 E CA -0.485 55.925 56.400 0.016 0.000 0.770 188 E CB 1.783 31.495 29.700 0.019 0.000 1.212 188 E HN 0.094 nan 8.360 nan 0.000 0.415 189 D N 0.801 121.214 120.400 0.022 0.000 2.912 189 D HA 0.342 4.983 4.640 0.001 0.000 0.263 189 D C -1.373 174.943 176.300 0.027 0.000 1.152 189 D CA -0.314 53.708 54.000 0.036 0.000 0.728 189 D CB 1.138 41.949 40.800 0.019 0.000 1.337 189 D HN 0.453 nan 8.370 nan 0.000 0.435 190 A N 0.330 123.176 122.820 0.043 0.000 2.262 190 A HA 0.716 5.037 4.320 0.001 0.000 0.273 190 A C 0.236 177.822 177.584 0.002 0.000 1.202 190 A CA 0.187 52.243 52.037 0.031 0.000 0.811 190 A CB 0.383 19.413 19.000 0.050 0.000 1.159 190 A HN 0.873 nan 8.150 nan 0.000 0.505 191 c N -2.557 116.049 118.600 0.010 0.000 3.284 191 c HA 0.390 4.961 4.570 0.001 0.000 0.348 191 c C -0.677 173.439 174.090 0.043 0.000 1.448 191 c CA -0.605 55.735 56.329 0.019 0.000 1.223 191 c CB 0.754 43.276 42.510 0.019 0.000 1.588 191 c HN 0.946 nan 8.230 nan 0.000 0.451 192 Q N 0.410 120.245 119.800 0.058 0.000 2.304 192 Q HA 0.351 4.692 4.340 0.001 0.000 0.301 192 Q C 1.122 177.178 176.000 0.094 0.000 1.063 192 Q CA 2.083 57.938 55.803 0.087 0.000 0.947 192 Q CB 0.528 29.317 28.738 0.085 0.000 1.201 192 Q HN 1.569 nan 8.270 nan 0.000 0.389 193 G N 3.840 112.709 108.800 0.115 0.000 2.313 193 G HA2 -0.215 3.745 3.960 0.001 0.000 0.215 193 G HA3 -0.215 3.745 3.960 0.001 0.000 0.215 193 G C 0.502 175.456 174.900 0.090 0.000 1.023 193 G CA 0.232 45.399 45.100 0.111 0.000 0.626 193 G HN 0.672 nan 8.290 nan 0.000 0.503 194 D N 1.517 121.964 120.400 0.078 0.000 2.289 194 D HA 0.166 4.807 4.640 0.001 0.000 0.207 194 D C 1.513 177.850 176.300 0.062 0.000 0.966 194 D CA 0.977 55.014 54.000 0.062 0.000 0.868 194 D CB -0.098 40.733 40.800 0.053 0.000 0.943 194 D HN 0.466 nan 8.370 nan 0.000 0.514 195 S N -0.318 115.431 115.700 0.081 0.000 2.573 195 S HA 0.271 4.742 4.470 0.001 0.000 0.297 195 S C 1.644 176.235 174.600 -0.014 0.000 1.280 195 S CA 0.585 58.842 58.200 0.095 0.000 1.061 195 S CB 0.843 64.206 63.200 0.271 0.000 0.812 195 S HN 0.461 nan 8.310 nan 0.000 0.500 196 G N 1.913 110.689 108.800 -0.040 0.000 2.253 196 G HA2 -0.207 3.754 3.960 0.001 0.000 0.251 196 G HA3 -0.207 3.754 3.960 0.001 0.000 0.251 196 G C 0.512 175.409 174.900 -0.005 0.000 0.998 196 G CA 0.136 45.179 45.100 -0.096 0.000 0.621 196 G HN 1.184 nan 8.290 nan 0.000 0.524 197 G N 0.664 109.488 108.800 0.040 0.000 2.631 197 G HA2 0.545 4.505 3.960 0.001 0.000 0.271 197 G HA3 0.545 4.505 3.960 0.001 0.000 0.271 197 G C -2.256 172.728 174.900 0.140 0.000 1.302 197 G CA -0.127 45.022 45.100 0.083 0.000 1.002 197 G HN 0.383 nan 8.290 nan 0.000 0.519 198 P HA 0.220 nan 4.420 nan 0.000 0.286 198 P C -0.945 176.472 177.300 0.195 0.000 1.261 198 P CA -0.273 62.936 63.100 0.182 0.000 0.821 198 P CB 1.274 33.095 31.700 0.202 0.000 1.013 199 H N 2.712 121.833 119.070 0.085 0.000 2.970 199 H HA 0.443 5.000 4.556 0.001 0.000 0.315 199 H C -1.368 173.968 175.328 0.013 0.000 0.992 199 H CA -0.699 55.338 56.048 -0.018 0.000 1.363 199 H CB 0.919 30.569 29.762 -0.188 0.000 1.532 199 H HN 0.194 nan 8.280 nan 0.000 0.514 200 V N 2.676 122.515 119.914 -0.124 0.000 2.919 200 V HA 0.717 4.838 4.120 0.001 0.000 0.316 200 V C -0.105 175.958 176.094 -0.051 0.000 1.077 200 V CA -0.726 61.552 62.300 -0.037 0.000 0.977 200 V CB 1.795 33.519 31.823 -0.164 0.000 1.039 200 V HN 0.682 nan 8.190 nan 0.000 0.441 201 T N 2.801 117.400 114.554 0.073 0.000 2.885 201 T HA 0.585 4.936 4.350 0.001 0.000 0.285 201 T C -0.460 174.267 174.700 0.045 0.000 1.019 201 T CA -0.548 61.599 62.100 0.079 0.000 1.010 201 T CB 1.643 70.606 68.868 0.159 0.000 1.022 201 T HN 0.940 nan 8.240 nan 0.000 0.466 202 R N 1.856 122.309 120.500 -0.079 0.000 2.460 202 R HA 0.595 4.936 4.340 0.001 0.000 0.303 202 R C -1.808 174.513 176.300 0.035 0.000 0.968 202 R CA -0.622 55.301 56.100 -0.296 0.000 0.889 202 R CB 0.692 30.586 30.300 -0.676 0.000 1.123 202 R HN 0.597 nan 8.270 nan 0.000 0.455 203 F N 4.672 124.617 119.950 -0.009 0.000 2.659 203 F HA 0.279 4.807 4.527 0.001 0.000 0.342 203 F C -0.548 175.322 175.800 0.118 0.000 1.168 203 F CA -0.572 57.485 58.000 0.096 0.000 1.003 203 F CB 0.930 40.060 39.000 0.216 0.000 1.267 203 F HN 0.741 nan 8.300 nan 0.000 0.463 204 K N 5.089 125.255 120.400 -0.391 0.000 3.150 204 K HA -0.251 4.069 4.320 0.001 0.000 0.267 204 K C -0.224 176.342 176.600 -0.057 0.000 1.028 204 K CA 1.076 57.212 56.287 -0.251 0.000 0.753 204 K CB -0.984 31.357 32.500 -0.266 0.000 1.288 204 K HN 0.883 nan 8.250 nan 0.000 0.473 205 D N -2.244 118.121 120.400 -0.057 0.000 2.911 205 D HA -0.120 4.521 4.640 0.001 0.000 0.199 205 D C -0.508 175.860 176.300 0.113 0.000 1.041 205 D CA 1.973 55.996 54.000 0.039 0.000 1.013 205 D CB -0.755 40.086 40.800 0.068 0.000 1.093 205 D HN 0.447 nan 8.370 nan 0.000 0.431 206 T N 0.676 115.268 114.554 0.063 0.000 2.807 206 T HA 0.485 4.836 4.350 0.001 0.000 0.279 206 T C -0.398 174.271 174.700 -0.051 0.000 0.993 206 T CA -0.422 61.722 62.100 0.073 0.000 0.970 206 T CB 1.108 70.012 68.868 0.061 0.000 0.950 206 T HN -0.121 nan 8.240 nan 0.000 0.441 207 Y N 2.309 122.471 120.300 -0.231 0.000 2.326 207 Y HA 0.570 5.121 4.550 0.001 0.000 0.337 207 Y C -0.215 175.361 175.900 -0.539 0.000 1.023 207 Y CA -1.361 56.550 58.100 -0.314 0.000 1.143 207 Y CB 0.505 38.596 38.460 -0.616 0.000 1.183 207 Y HN 0.538 nan 8.280 nan 0.000 0.485 208 F N 1.338 121.255 119.950 -0.056 0.000 2.480 208 F HA 0.525 5.053 4.527 0.001 0.000 0.329 208 F C -0.210 175.553 175.800 -0.062 0.000 1.091 208 F CA -1.388 56.594 58.000 -0.031 0.000 0.972 208 F CB 1.251 40.303 39.000 0.087 0.000 1.150 208 F HN 0.047 nan 8.300 nan 0.000 0.467 209 V N 1.939 121.909 119.914 0.094 0.000 2.479 209 V HA 0.096 4.217 4.120 0.001 0.000 0.281 209 V C 0.635 176.830 176.094 0.168 0.000 1.031 209 V CA 0.470 62.818 62.300 0.080 0.000 1.038 209 V CB 0.459 32.325 31.823 0.073 0.000 0.981 209 V HN 1.044 nan 8.190 nan 0.000 0.478 210 T N 0.509 115.195 114.554 0.220 0.000 2.975 210 T HA 0.505 4.856 4.350 0.001 0.000 0.261 210 T C 0.614 175.459 174.700 0.241 0.000 0.984 210 T CA 0.389 62.616 62.100 0.212 0.000 0.911 210 T CB 0.822 69.840 68.868 0.251 0.000 1.127 210 T HN 1.023 nan 8.240 nan 0.000 0.514 211 G N 0.508 109.508 108.800 0.334 0.000 2.559 211 G HA2 0.619 4.580 3.960 0.001 0.000 0.291 211 G HA3 0.619 4.580 3.960 0.001 0.000 0.291 211 G C -2.241 172.857 174.900 0.330 0.000 1.424 211 G CA -0.971 44.357 45.100 0.380 0.000 0.786 211 G HN 0.289 nan 8.290 nan 0.000 0.485 212 I N 0.486 121.248 120.570 0.319 0.000 2.466 212 I HA 0.317 4.488 4.170 0.001 0.000 0.289 212 I C 0.119 176.402 176.117 0.277 0.000 1.026 212 I CA -1.090 60.359 61.300 0.250 0.000 1.078 212 I CB 2.349 40.426 38.000 0.128 0.000 1.249 212 I HN 0.237 nan 8.210 nan 0.000 0.429 213 V N 4.974 125.046 119.914 0.262 0.000 2.509 213 V HA -0.041 4.080 4.120 0.001 0.000 0.297 213 V C 0.884 176.973 176.094 -0.008 0.000 1.014 213 V CA 0.798 63.109 62.300 0.017 0.000 1.127 213 V CB 0.829 32.693 31.823 0.068 0.000 0.925 213 V HN 0.977 nan 8.190 nan 0.000 0.480 214 S N 5.041 120.660 115.700 -0.134 0.000 2.877 214 S HA 0.339 4.810 4.470 0.001 0.000 0.230 214 S C 0.056 174.853 174.600 0.328 0.000 0.999 214 S CA 0.180 58.477 58.200 0.162 0.000 0.866 214 S CB 0.453 63.758 63.200 0.174 0.000 0.819 214 S HN 0.900 nan 8.310 nan 0.000 0.607 215 W N -0.536 120.722 121.300 -0.070 0.000 2.799 215 W HA 0.584 5.249 4.660 0.009 0.000 0.416 215 W C -0.537 175.883 176.519 -0.165 0.000 1.108 215 W CA -0.411 56.877 57.345 -0.094 0.000 1.169 215 W CB 0.233 29.628 29.460 -0.109 0.000 1.471 215 W HN 0.545 nan 8.180 nan 0.000 0.586 216 G N 0.098 108.986 108.800 0.147 0.000 2.349 216 G HA2 0.411 4.372 3.960 0.001 0.000 0.294 216 G HA3 0.411 4.372 3.960 0.001 0.000 0.294 216 G C -1.986 173.019 174.900 0.175 0.000 1.380 216 G CA -0.886 44.163 45.100 -0.086 0.000 0.811 216 G HN 0.518 nan 8.290 nan 0.000 0.519 220 c N 0.016 118.625 118.600 0.015 0.000 2.432 220 c HA 0.744 5.315 4.570 0.001 0.000 0.334 220 c C 1.008 175.102 174.090 0.007 0.000 1.155 220 c CA 0.627 56.961 56.329 0.008 0.000 1.335 220 c CB 0.031 42.551 42.510 0.018 0.000 1.964 220 c HN 2.490 nan 8.230 nan 0.000 0.444 221 A N 2.698 125.513 122.820 -0.008 0.000 2.887 221 A HA -0.200 4.121 4.320 0.001 0.000 0.257 221 A C 1.241 178.810 177.584 -0.025 0.000 1.372 221 A CA 1.452 53.482 52.037 -0.011 0.000 0.879 221 A CB -1.625 17.381 19.000 0.010 0.000 1.082 221 A HN 0.919 nan 8.150 nan 0.000 0.703 222 R N -0.831 119.648 120.500 -0.035 0.000 0.595 222 R HA 0.300 4.641 4.340 0.001 0.000 0.044 222 R C 2.027 178.278 176.300 -0.082 0.000 0.435 222 R CA 0.761 56.837 56.100 -0.041 0.000 2.175 222 R CB -0.644 29.639 30.300 -0.029 0.000 0.479 222 R HN 1.490 nan 8.270 nan 0.000 0.808 223 G N 1.175 109.853 108.800 -0.203 0.000 2.357 223 G HA2 -0.303 3.658 3.960 0.001 0.000 0.312 223 G HA3 -0.303 3.658 3.960 0.001 0.000 0.312 223 G C -0.127 174.563 174.900 -0.350 0.000 0.999 223 G CA 1.298 46.261 45.100 -0.229 0.000 0.715 223 G HN 0.162 nan 8.290 nan 0.000 0.526 224 K N -1.142 118.995 120.400 -0.437 0.000 2.328 224 K HA 0.702 5.023 4.320 0.001 0.000 0.246 224 K C -0.700 175.549 176.600 -0.586 0.000 0.955 224 K CA -0.840 55.217 56.287 -0.384 0.000 0.817 224 K CB 1.612 34.028 32.500 -0.140 0.000 1.208 224 K HN 0.132 nan 8.250 nan 0.000 0.432 225 Y N -1.287 118.983 120.300 -0.050 0.000 2.686 225 Y HA 0.580 5.130 4.550 0.001 0.000 0.330 225 Y C 0.971 176.773 175.900 -0.163 0.000 1.082 225 Y CA -1.102 56.954 58.100 -0.074 0.000 1.158 225 Y CB 1.343 39.769 38.460 -0.058 0.000 1.333 225 Y HN 0.639 nan 8.280 nan 0.000 0.519 226 G N 1.373 110.192 108.800 0.032 0.000 2.332 226 G HA2 0.550 4.510 3.960 0.001 0.000 0.310 226 G HA3 0.550 4.510 3.960 0.001 0.000 0.310 226 G C -1.040 173.582 174.900 -0.464 0.000 1.123 226 G CA -0.455 44.503 45.100 -0.237 0.000 0.873 226 G HN 0.316 nan 8.290 nan 0.000 0.460 227 I N 2.036 122.113 120.570 -0.822 0.000 2.336 227 I HA 0.366 4.537 4.170 0.001 0.000 0.292 227 I C -0.757 174.780 176.117 -0.966 0.000 0.991 227 I CA -1.139 59.609 61.300 -0.920 0.000 1.227 227 I CB 0.627 37.725 38.000 -1.502 0.000 1.366 227 I HN 0.350 nan 8.210 nan 0.000 0.466 228 Y N 2.719 122.619 120.300 -0.666 0.000 2.524 228 Y HA 0.397 4.948 4.550 0.002 0.000 0.344 228 Y C 0.826 176.569 175.900 -0.261 0.000 1.012 228 Y CA -0.908 56.868 58.100 -0.540 0.000 1.068 228 Y CB 1.515 39.408 38.460 -0.945 0.000 1.249 228 Y HN 0.419 nan 8.280 nan 0.000 0.468 229 T N 2.051 116.686 114.554 0.135 0.000 2.851 229 T HA 0.093 4.443 4.350 0.001 0.000 0.298 229 T C 0.018 174.965 174.700 0.412 0.000 0.977 229 T CA -0.662 61.574 62.100 0.227 0.000 1.126 229 T CB 0.202 69.142 68.868 0.120 0.000 0.916 229 T HN 0.362 nan 8.240 nan 0.000 0.529 230 K N 3.698 124.378 120.400 0.466 0.000 2.166 230 K HA 0.138 4.459 4.320 0.001 0.000 0.273 230 K C 1.122 177.945 176.600 0.372 0.000 1.095 230 K CA -0.293 56.230 56.287 0.394 0.000 0.985 230 K CB -0.166 32.452 32.500 0.196 0.000 1.172 230 K HN 0.406 nan 8.250 nan 0.000 0.401 231 V N 2.446 122.552 119.914 0.321 0.000 2.324 231 V HA -0.304 3.817 4.120 0.001 0.000 0.250 231 V C 2.395 178.639 176.094 0.249 0.000 1.060 231 V CA 2.444 64.934 62.300 0.317 0.000 1.042 231 V CB -0.754 31.212 31.823 0.238 0.000 0.650 231 V HN 0.923 nan 8.190 nan 0.000 0.450 232 T N -1.287 113.327 114.554 0.099 0.000 2.977 232 T HA -0.094 4.257 4.350 0.001 0.000 0.271 232 T C 1.615 176.309 174.700 -0.010 0.000 1.105 232 T CA 1.329 63.447 62.100 0.031 0.000 1.116 232 T CB -0.340 68.491 68.868 -0.061 0.000 0.878 232 T HN 0.489 nan 8.240 nan 0.000 0.509 233 A N -0.082 122.688 122.820 -0.085 0.000 2.208 233 A HA 0.459 4.780 4.320 0.001 0.000 0.209 233 A C 1.121 178.409 177.584 -0.493 0.000 1.161 233 A CA 0.034 51.855 52.037 -0.360 0.000 0.782 233 A CB -0.493 18.137 19.000 -0.615 0.000 0.816 233 A HN 0.591 nan 8.150 nan 0.000 0.477 234 F N -1.212 118.809 119.950 0.119 0.000 2.775 234 F HA 0.320 4.847 4.527 0.000 0.000 0.313 234 F C 1.216 177.184 175.800 0.280 0.000 1.121 234 F CA -0.399 57.733 58.000 0.220 0.000 1.206 234 F CB -0.064 39.046 39.000 0.183 0.000 1.052 234 F HN 0.019 nan 8.300 nan 0.000 0.524 235 L N 0.165 121.572 121.223 0.308 0.000 2.012 235 L HA -0.246 4.094 4.340 0.001 0.000 0.210 235 L C 2.253 179.254 176.870 0.218 0.000 1.073 235 L CA 1.734 56.716 54.840 0.235 0.000 0.748 235 L CB -0.544 41.604 42.059 0.149 0.000 0.891 235 L HN 0.162 nan 8.230 nan 0.000 0.431 236 K N -1.031 119.493 120.400 0.207 0.000 2.057 236 K HA -0.239 4.082 4.320 0.001 0.000 0.207 236 K C 1.911 178.633 176.600 0.204 0.000 1.049 236 K CA 1.814 58.200 56.287 0.165 0.000 0.931 236 K CB -0.392 32.196 32.500 0.145 0.000 0.714 236 K HN 0.279 nan 8.250 nan 0.000 0.440 237 W N 1.988 123.375 121.300 0.145 0.000 2.338 237 W HA -0.162 4.500 4.660 0.002 0.000 0.304 237 W C 1.627 178.203 176.519 0.095 0.000 1.212 237 W CA 1.415 58.850 57.345 0.150 0.000 1.264 237 W CB -0.139 29.504 29.460 0.304 0.000 1.142 237 W HN -0.071 nan 8.180 nan 0.000 0.512 238 I N 0.249 121.036 120.570 0.361 0.000 2.226 238 I HA -0.323 3.848 4.170 0.001 0.000 0.245 238 I C 2.146 178.204 176.117 -0.099 0.000 1.100 238 I CA 1.763 63.145 61.300 0.138 0.000 1.374 238 I CB -0.658 37.486 38.000 0.240 0.000 1.057 238 I HN -0.097 nan 8.210 nan 0.000 0.413 239 D N 0.691 121.072 120.400 -0.032 0.000 2.104 239 D HA -0.166 4.474 4.640 0.001 0.000 0.194 239 D C 2.348 178.553 176.300 -0.159 0.000 0.994 239 D CA 1.272 55.225 54.000 -0.079 0.000 0.830 239 D CB -0.133 40.659 40.800 -0.013 0.000 0.959 239 D HN 0.219 nan 8.370 nan 0.000 0.452 240 R N 0.249 120.640 120.500 -0.182 0.000 2.070 240 R HA -0.066 4.275 4.340 0.001 0.000 0.233 240 R C 2.496 178.600 176.300 -0.326 0.000 1.137 240 R CA 1.477 57.438 56.100 -0.230 0.000 0.945 240 R CB -0.248 29.909 30.300 -0.239 0.000 0.845 240 R HN 0.061 nan 8.270 nan 0.000 0.430 241 S N 0.789 116.180 115.700 -0.516 0.000 2.383 241 S HA -0.180 4.291 4.470 0.001 0.000 0.229 241 S C 1.933 176.279 174.600 -0.425 0.000 1.030 241 S CA 1.458 59.346 58.200 -0.520 0.000 1.002 241 S CB -0.138 62.601 63.200 -0.769 0.000 0.829 241 S HN 0.266 nan 8.310 nan 0.000 0.467 242 M N 0.592 119.853 119.600 -0.565 0.000 2.200 242 M HA 0.012 4.493 4.480 0.001 0.000 0.265 242 M C 2.078 178.158 176.300 -0.367 0.000 1.066 242 M CA 1.065 55.815 55.300 -0.917 0.000 1.127 242 M CB -0.184 31.942 32.600 -0.790 0.000 1.379 242 M HN 0.014 nan 8.290 nan 0.000 0.420 243 K N 0.841 121.113 120.400 -0.214 0.000 2.574 243 K HA -0.019 4.302 4.320 0.001 0.000 0.193 243 K C -0.225 176.340 176.600 -0.058 0.000 1.035 243 K CA 0.738 56.969 56.287 -0.093 0.000 0.982 243 K CB -0.073 32.377 32.500 -0.082 0.000 0.795 243 K HN 0.423 nan 8.250 nan 0.000 0.491 244 T N 0.000 114.513 114.554 -0.068 0.000 3.816 244 T HA 0.000 4.351 4.350 0.001 0.000 0.228 244 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 244 T CB 0.000 68.831 68.868 -0.062 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658