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 3kqc_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 EKXGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY 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 0.000 176.071 176.117 -0.077 0.000 1.063 16 I CA 0.000 61.277 61.300 -0.039 0.000 1.566 16 I CB 0.000 37.974 38.000 -0.044 0.000 1.214 17 V N 5.053 124.924 119.914 -0.073 0.000 2.383 17 V HA 0.820 4.941 4.120 0.001 0.000 0.275 17 V C 0.941 176.988 176.094 -0.078 0.000 1.036 17 V CA 0.808 63.038 62.300 -0.117 0.000 0.889 17 V CB 0.691 32.465 31.823 -0.082 0.000 0.985 17 V HN 1.200 nan 8.190 nan 0.000 0.459 18 G N 4.049 112.791 108.800 -0.096 0.000 2.553 18 G HA2 0.313 4.274 3.960 0.001 0.000 0.242 18 G HA3 0.313 4.274 3.960 0.001 0.000 0.242 18 G C 0.602 175.475 174.900 -0.044 0.000 1.277 18 G CA -0.249 44.821 45.100 -0.049 0.000 0.910 18 G HN 2.353 nan 8.290 nan 0.000 0.576 19 G N -1.642 107.143 108.800 -0.025 0.000 2.598 19 G HA2 0.245 4.205 3.960 0.001 0.000 0.244 19 G HA3 0.245 4.205 3.960 0.001 0.000 0.244 19 G C -0.180 174.701 174.900 -0.032 0.000 1.302 19 G CA 1.322 46.407 45.100 -0.025 0.000 0.903 19 G HN 1.751 nan 8.290 nan 0.000 0.575 20 Q N -0.665 119.111 119.800 -0.039 0.000 2.421 20 Q HA 0.553 4.894 4.340 0.001 0.000 0.280 20 Q C -0.454 175.506 176.000 -0.066 0.000 1.085 20 Q CA -0.832 54.944 55.803 -0.044 0.000 0.807 20 Q CB 2.392 31.110 28.738 -0.034 0.000 1.405 20 Q HN 0.684 nan 8.270 nan 0.000 0.419 21 E N 0.325 120.483 120.200 -0.070 0.000 2.413 21 E HA 0.039 4.390 4.350 0.001 0.000 0.263 21 E C -0.854 175.685 176.600 -0.102 0.000 1.015 21 E CA -0.145 56.198 56.400 -0.094 0.000 0.916 21 E CB 0.609 30.264 29.700 -0.074 0.000 0.947 21 E HN 0.482 nan 8.360 nan 0.000 0.440 22 c N 5.688 124.203 118.600 -0.141 0.000 2.555 22 c HA 0.149 4.720 4.570 0.001 0.000 0.385 22 c C 0.476 174.488 174.090 -0.130 0.000 1.296 22 c CA -0.709 55.529 56.329 -0.151 0.000 1.757 22 c CB -0.784 41.604 42.510 -0.204 0.000 2.445 22 c HN 0.514 nan 8.230 nan 0.000 0.571 23 K N 1.807 122.142 120.400 -0.110 0.000 2.117 23 K HA 0.179 4.499 4.320 0.001 0.000 0.240 23 K C 0.080 176.617 176.600 -0.106 0.000 1.031 23 K CA -0.513 55.721 56.287 -0.089 0.000 0.909 23 K CB 0.308 32.767 32.500 -0.067 0.000 1.097 23 K HN 0.591 nan 8.250 nan 0.000 0.492 24 D N 0.158 120.507 120.400 -0.085 0.000 2.520 24 D HA 0.081 4.721 4.640 0.001 0.000 0.243 24 D C 0.968 177.200 176.300 -0.113 0.000 1.160 24 D CA 1.841 55.789 54.000 -0.088 0.000 0.877 24 D CB -0.053 40.711 40.800 -0.060 0.000 1.150 24 D HN 0.649 nan 8.370 nan 0.000 0.494 25 G N 3.572 112.281 108.800 -0.151 0.000 2.184 25 G HA2 -0.355 3.605 3.960 0.001 0.000 0.264 25 G HA3 -0.355 3.605 3.960 0.001 0.000 0.264 25 G C 1.031 175.760 174.900 -0.285 0.000 0.975 25 G CA 0.579 45.561 45.100 -0.197 0.000 0.642 25 G HN 0.597 nan 8.290 nan 0.000 0.536 26 E N -1.061 118.972 120.200 -0.279 0.000 2.158 26 E HA 0.061 4.411 4.350 0.001 0.000 0.191 26 E C 0.904 177.186 176.600 -0.530 0.000 0.982 26 E CA 1.183 57.393 56.400 -0.317 0.000 0.823 26 E CB 0.039 29.619 29.700 -0.200 0.000 0.766 26 E HN 0.544 nan 8.360 nan 0.000 0.468 27 c N 1.551 119.791 118.600 -0.600 0.000 3.163 27 c HA 0.237 4.808 4.570 0.001 0.000 0.228 27 c C -1.634 171.847 174.090 -1.016 0.000 1.593 27 c CA -1.072 54.764 56.329 -0.823 0.000 1.489 27 c CB 0.043 42.313 42.510 -0.400 0.000 2.294 27 c HN 0.297 nan 8.230 nan 0.000 0.508 28 P HA -0.069 nan 4.420 nan 0.000 0.230 28 P C 0.770 177.788 177.300 -0.470 0.000 1.158 28 P CA 1.096 63.756 63.100 -0.732 0.000 0.769 28 P CB -0.031 31.313 31.700 -0.594 0.000 0.807 29 W N -0.452 120.802 121.300 -0.077 0.000 3.256 29 W HA 0.358 5.019 4.660 0.001 0.000 0.269 29 W C 0.689 177.210 176.519 0.003 0.000 1.310 29 W CA -0.605 56.715 57.345 -0.042 0.000 1.673 29 W CB -1.500 27.932 29.460 -0.047 0.000 1.115 29 W HN -0.107 nan 8.180 nan 0.000 0.686 30 Q N 2.474 122.288 119.800 0.023 0.000 2.313 30 Q HA 0.470 4.810 4.340 0.001 0.000 0.266 30 Q C -0.393 175.672 176.000 0.108 0.000 0.989 30 Q CA 0.249 56.110 55.803 0.097 0.000 0.890 30 Q CB 0.951 29.708 28.738 0.032 0.000 1.200 30 Q HN 0.233 nan 8.270 nan 0.000 0.396 31 A N 3.967 126.860 122.820 0.123 0.000 2.380 31 A HA 0.753 5.074 4.320 0.001 0.000 0.315 31 A C -1.800 175.819 177.584 0.059 0.000 1.101 31 A CA -0.763 51.326 52.037 0.086 0.000 0.771 31 A CB 1.327 20.372 19.000 0.076 0.000 1.287 31 A HN 0.700 nan 8.150 nan 0.000 0.436 32 L N 1.869 123.084 121.223 -0.013 0.000 2.356 32 L HA 0.564 4.905 4.340 0.001 0.000 0.277 32 L C -1.140 175.619 176.870 -0.186 0.000 0.996 32 L CA -0.291 54.471 54.840 -0.131 0.000 0.822 32 L CB 1.349 43.231 42.059 -0.295 0.000 1.256 32 L HN 0.637 nan 8.230 nan 0.000 0.413 33 L N 6.504 127.508 121.223 -0.366 0.000 2.319 33 L HA 0.448 4.789 4.340 0.001 0.000 0.280 33 L C -0.136 176.420 176.870 -0.523 0.000 1.099 33 L CA -0.418 54.115 54.840 -0.512 0.000 0.828 33 L CB 0.865 42.255 42.059 -1.114 0.000 1.150 33 L HN 0.647 nan 8.230 nan 0.000 0.442 34 I N 0.489 121.045 120.570 -0.023 0.000 2.465 34 I HA 0.464 4.635 4.170 0.001 0.000 0.291 34 I C -0.208 176.178 176.117 0.449 0.000 1.014 34 I CA -0.938 60.467 61.300 0.174 0.000 1.093 34 I CB 1.742 39.779 38.000 0.062 0.000 1.267 34 I HN 0.526 nan 8.210 nan 0.000 0.431 35 N N 4.565 123.542 118.700 0.461 0.000 2.328 35 N HA 0.098 4.839 4.740 0.001 0.000 0.277 35 N C 0.742 176.345 175.510 0.154 0.000 1.286 35 N CA -0.269 52.945 53.050 0.273 0.000 0.949 35 N CB 0.181 38.708 38.487 0.066 0.000 1.136 35 N HN 0.693 nan 8.380 nan 0.000 0.550 36 E N -0.215 120.038 120.200 0.089 0.000 2.160 36 E HA -0.244 4.107 4.350 0.001 0.000 0.195 36 E C 0.582 177.208 176.600 0.043 0.000 0.991 36 E CA 1.423 57.855 56.400 0.053 0.000 0.810 36 E CB -0.526 29.192 29.700 0.029 0.000 0.742 36 E HN 0.751 nan 8.360 nan 0.000 0.466 37 E N 0.709 120.936 120.200 0.045 0.000 2.512 37 E HA -0.031 4.320 4.350 0.001 0.000 0.195 37 E C 0.034 176.657 176.600 0.040 0.000 1.083 37 E CA -0.007 56.415 56.400 0.036 0.000 0.873 37 E CB -0.362 29.357 29.700 0.032 0.000 0.897 37 E HN 0.236 nan 8.360 nan 0.000 0.514 38 N N 1.564 120.296 118.700 0.052 0.000 2.714 38 N HA -0.205 4.536 4.740 0.001 0.000 0.250 38 N C -1.352 174.178 175.510 0.033 0.000 1.117 38 N CA 0.917 53.992 53.050 0.041 0.000 0.719 38 N CB -0.628 37.870 38.487 0.017 0.000 1.081 38 N HN 0.335 nan 8.380 nan 0.000 0.557 39 E N -0.911 119.330 120.200 0.067 0.000 2.175 39 E HA 0.529 4.880 4.350 0.001 0.000 0.278 39 E C 0.657 177.318 176.600 0.102 0.000 0.969 39 E CA -0.646 55.790 56.400 0.061 0.000 0.796 39 E CB 1.300 31.041 29.700 0.068 0.000 1.104 39 E HN 0.262 nan 8.360 nan 0.000 0.395 40 G N 2.007 110.803 108.800 -0.007 0.000 2.365 40 G HA2 0.237 4.198 3.960 0.001 0.000 0.249 40 G HA3 0.237 4.198 3.960 0.001 0.000 0.249 40 G C -0.118 174.810 174.900 0.046 0.000 1.288 40 G CA -0.465 44.582 45.100 -0.087 0.000 0.887 40 G HN 0.707 nan 8.290 nan 0.000 0.524 41 F N -0.606 119.319 119.950 -0.043 0.000 2.819 41 F HA 0.541 5.069 4.527 0.001 0.000 0.325 41 F C 0.433 176.216 175.800 -0.029 0.000 1.041 41 F CA -1.151 56.834 58.000 -0.025 0.000 1.184 41 F CB 0.279 39.259 39.000 -0.033 0.000 1.019 41 F HN 0.496 nan 8.300 nan 0.000 0.590 42 c N 0.746 119.015 118.600 -0.552 0.000 3.241 42 c HA 0.822 5.393 4.570 0.001 0.000 0.312 42 c C 0.694 174.602 174.090 -0.302 0.000 1.350 42 c CA -0.450 55.665 56.329 -0.357 0.000 1.415 42 c CB 1.200 43.452 42.510 -0.430 0.000 1.770 42 c HN 0.690 nan 8.230 nan 0.000 0.466 43 G N -0.113 108.608 108.800 -0.133 0.000 2.613 43 G HA2 0.800 4.761 3.960 0.001 0.000 0.303 43 G HA3 0.800 4.761 3.960 0.001 0.000 0.303 43 G C -0.389 174.480 174.900 -0.052 0.000 1.312 43 G CA 0.123 45.197 45.100 -0.042 0.000 1.036 43 G HN 1.333 nan 8.290 nan 0.000 0.513 44 G N -2.117 106.699 108.800 0.026 0.000 2.623 44 G HA2 0.552 4.513 3.960 0.001 0.000 0.290 44 G HA3 0.552 4.513 3.960 0.001 0.000 0.290 44 G C -1.319 173.653 174.900 0.120 0.000 1.437 44 G CA -0.394 44.740 45.100 0.056 0.000 0.798 44 G HN 0.668 nan 8.290 nan 0.000 0.488 45 T N 1.006 115.646 114.554 0.144 0.000 2.824 45 T HA 0.473 4.823 4.350 0.001 0.000 0.282 45 T C 0.208 175.019 174.700 0.185 0.000 0.993 45 T CA -0.232 61.980 62.100 0.187 0.000 0.967 45 T CB 1.327 70.302 68.868 0.178 0.000 0.960 45 T HN 0.426 nan 8.240 nan 0.000 0.441 46 I N 3.951 124.647 120.570 0.209 0.000 2.505 46 I HA 0.101 4.272 4.170 0.001 0.000 0.287 46 I C 1.065 177.298 176.117 0.194 0.000 1.104 46 I CA 0.015 61.435 61.300 0.199 0.000 1.387 46 I CB 0.531 38.651 38.000 0.201 0.000 1.404 46 I HN 0.599 nan 8.210 nan 0.000 0.528 47 L N 5.107 126.455 121.223 0.208 0.000 2.357 47 L HA 0.148 4.489 4.340 0.001 0.000 0.211 47 L C 0.816 177.816 176.870 0.217 0.000 1.075 47 L CA 0.306 55.259 54.840 0.189 0.000 0.830 47 L CB -0.133 42.043 42.059 0.196 0.000 0.996 47 L HN 0.805 nan 8.230 nan 0.000 0.467 48 S N -2.097 113.787 115.700 0.306 0.000 2.703 48 S HA 0.100 4.571 4.470 0.001 0.000 0.273 48 S C 0.361 175.196 174.600 0.391 0.000 1.178 48 S CA -0.391 58.043 58.200 0.389 0.000 0.838 48 S CB 1.180 64.603 63.200 0.371 0.000 1.178 48 S HN 0.243 nan 8.310 nan 0.000 0.494 49 E N 0.080 120.422 120.200 0.236 0.000 2.204 49 E HA -0.072 4.279 4.350 0.001 0.000 0.195 49 E C 0.574 176.946 176.600 -0.380 0.000 0.990 49 E CA 1.252 57.490 56.400 -0.270 0.000 0.821 49 E CB -0.481 28.846 29.700 -0.622 0.000 0.750 49 E HN 0.549 nan 8.360 nan 0.000 0.477 50 F N -0.559 119.333 119.950 -0.097 0.000 2.704 50 F HA 0.283 4.810 4.527 0.001 0.000 0.304 50 F C -0.129 175.342 175.800 -0.548 0.000 1.094 50 F CA -0.190 57.602 58.000 -0.346 0.000 1.275 50 F CB 0.551 39.261 39.000 -0.483 0.000 1.073 50 F HN -0.129 nan 8.300 nan 0.000 0.586 51 Y N 0.456 120.867 120.300 0.185 0.000 2.425 51 Y HA 0.559 5.109 4.550 0.001 0.000 0.344 51 Y C -0.226 175.747 175.900 0.123 0.000 0.969 51 Y CA -1.579 56.607 58.100 0.143 0.000 1.052 51 Y CB 1.448 39.987 38.460 0.131 0.000 1.215 51 Y HN -0.346 nan 8.280 nan 0.000 0.451 52 I N 4.313 125.044 120.570 0.268 0.000 2.474 52 I HA 0.291 4.462 4.170 0.001 0.000 0.294 52 I C -0.855 175.389 176.117 0.211 0.000 1.005 52 I CA -0.977 60.444 61.300 0.202 0.000 1.113 52 I CB 1.668 39.758 38.000 0.149 0.000 1.289 52 I HN 0.440 nan 8.210 nan 0.000 0.436 53 L N 5.620 126.954 121.223 0.185 0.000 2.289 53 L HA 0.687 5.027 4.340 0.001 0.000 0.285 53 L C 0.048 176.993 176.870 0.124 0.000 1.049 53 L CA 0.742 55.687 54.840 0.174 0.000 0.804 53 L CB 1.462 43.628 42.059 0.178 0.000 1.195 53 L HN 0.803 nan 8.230 nan 0.000 0.428 54 T N 2.993 117.602 114.554 0.092 0.000 2.647 54 T HA 0.827 5.178 4.350 0.001 0.000 0.295 54 T C -1.330 173.346 174.700 -0.039 0.000 1.126 54 T CA -0.074 62.033 62.100 0.012 0.000 1.040 54 T CB 1.228 70.073 68.868 -0.038 0.000 1.472 54 T HN 0.840 nan 8.240 nan 0.000 0.500 55 A N 0.523 123.262 122.820 -0.136 0.000 2.301 55 A HA 0.737 5.057 4.320 0.001 0.000 0.312 55 A C 1.426 178.820 177.584 -0.316 0.000 1.182 55 A CA 0.211 52.123 52.037 -0.208 0.000 0.826 55 A CB 0.451 19.302 19.000 -0.249 0.000 1.134 55 A HN 1.145 nan 8.150 nan 0.000 0.501 56 A N 1.291 123.890 122.820 -0.369 0.000 1.908 56 A HA -0.199 4.122 4.320 0.001 0.000 0.218 56 A C 1.861 179.094 177.584 -0.585 0.000 1.181 56 A CA 1.959 53.717 52.037 -0.465 0.000 0.627 56 A CB -1.105 17.547 19.000 -0.579 0.000 0.818 56 A HN 1.131 nan 8.150 nan 0.000 0.445 57 H N -1.434 117.148 119.070 -0.812 0.000 2.489 57 H HA -0.122 4.435 4.556 0.001 0.000 0.293 57 H C 1.917 177.222 175.328 -0.039 0.000 1.066 57 H CA 1.522 57.305 56.048 -0.442 0.000 1.305 57 H CB -0.784 28.700 29.762 -0.464 0.000 1.386 57 H HN 0.427 nan 8.280 nan 0.000 0.551 58 c N 1.306 119.568 118.600 -0.565 0.000 2.422 58 c HA -0.041 4.529 4.570 0.001 0.000 0.279 58 c C 3.021 177.054 174.090 -0.096 0.000 1.305 58 c CA 0.480 56.641 56.329 -0.280 0.000 1.757 58 c CB -1.004 41.306 42.510 -0.333 0.000 1.962 58 c HN 0.525 nan 8.230 nan 0.000 0.499 59 L N -1.253 119.870 121.223 -0.166 0.000 2.450 59 L HA -0.116 4.225 4.340 0.001 0.000 0.224 59 L C 0.662 177.431 176.870 -0.168 0.000 1.149 59 L CA 1.033 55.785 54.840 -0.147 0.000 0.816 59 L CB -0.615 41.362 42.059 -0.137 0.000 0.932 59 L HN 0.419 nan 8.230 nan 0.000 0.449 60 Y N 0.993 121.281 120.300 -0.019 0.000 2.903 60 Y HA 0.421 4.971 4.550 0.001 0.000 0.387 60 Y C 1.245 177.118 175.900 -0.045 0.000 1.189 60 Y CA -0.938 57.167 58.100 0.008 0.000 1.856 60 Y CB -0.593 37.901 38.460 0.057 0.000 1.917 60 Y HN 0.044 nan 8.280 nan 0.000 0.448 61 A N 0.834 123.411 122.820 -0.404 0.000 2.622 61 A HA 0.062 4.383 4.320 0.001 0.000 0.235 61 A C 1.693 179.261 177.584 -0.026 0.000 1.013 61 A CA 0.995 52.838 52.037 -0.322 0.000 0.765 61 A CB 0.048 18.681 19.000 -0.612 0.000 0.921 61 A HN 0.755 nan 8.150 nan 0.000 0.506 62 K N 2.494 122.893 120.400 -0.002 0.000 2.001 62 K HA -0.017 4.304 4.320 0.001 0.000 0.208 62 K C 1.286 177.923 176.600 0.062 0.000 1.048 62 K CA 1.995 58.300 56.287 0.031 0.000 0.932 62 K CB -0.101 32.405 32.500 0.010 0.000 0.715 62 K HN 0.901 nan 8.250 nan 0.000 0.437 63 R N -0.531 120.009 120.500 0.067 0.000 2.575 63 R HA 0.574 4.914 4.340 0.001 0.000 0.293 63 R C -1.503 174.879 176.300 0.136 0.000 0.983 63 R CA -0.865 55.248 56.100 0.021 0.000 0.887 63 R CB 1.169 31.457 30.300 -0.021 0.000 1.184 63 R HN 0.452 nan 8.270 nan 0.000 0.445 64 F N 0.594 120.593 119.950 0.081 0.000 2.626 64 F HA 0.647 5.175 4.527 0.001 0.000 0.311 64 F C -1.190 174.675 175.800 0.107 0.000 1.088 64 F CA -1.090 57.005 58.000 0.158 0.000 0.949 64 F CB 1.436 40.653 39.000 0.361 0.000 1.322 64 F HN 0.239 nan 8.300 nan 0.000 0.461 65 K N 0.904 121.463 120.400 0.264 0.000 2.313 65 K HA 0.826 5.146 4.320 0.001 0.000 0.235 65 K C -1.646 175.092 176.600 0.231 0.000 1.035 65 K CA -1.320 55.056 56.287 0.149 0.000 0.868 65 K CB 2.578 35.126 32.500 0.079 0.000 1.232 65 K HN 0.522 nan 8.250 nan 0.000 0.459 66 V N 1.574 121.586 119.914 0.163 0.000 2.409 66 V HA 0.389 4.510 4.120 0.001 0.000 0.291 66 V C -0.510 175.647 176.094 0.106 0.000 1.020 66 V CA -0.783 61.598 62.300 0.135 0.000 0.848 66 V CB 1.367 33.275 31.823 0.142 0.000 0.990 66 V HN 0.576 nan 8.190 nan 0.000 0.430 67 R N 3.284 123.810 120.500 0.042 0.000 2.294 67 R HA 0.754 5.095 4.340 0.001 0.000 0.319 67 R C -0.730 175.594 176.300 0.039 0.000 0.984 67 R CA -0.369 55.748 56.100 0.028 0.000 0.861 67 R CB 1.709 31.980 30.300 -0.049 0.000 1.104 67 R HN 0.715 nan 8.270 nan 0.000 0.451 68 V N 0.882 120.839 119.914 0.072 0.000 2.960 68 V HA 0.766 4.887 4.120 0.001 0.000 0.315 68 V C 0.747 176.876 176.094 0.058 0.000 1.087 68 V CA 0.000 62.339 62.300 0.064 0.000 0.982 68 V CB 1.563 33.418 31.823 0.054 0.000 1.039 68 V HN 0.924 nan 8.190 nan 0.000 0.437 69 G N 1.328 110.155 108.800 0.045 0.000 2.166 69 G HA2 -0.255 3.706 3.960 0.001 0.000 0.260 69 G HA3 -0.255 3.706 3.960 0.001 0.000 0.260 69 G C -0.044 174.881 174.900 0.041 0.000 0.986 69 G CA 0.745 45.861 45.100 0.027 0.000 0.683 69 G HN 1.306 nan 8.290 nan 0.000 0.527 70 D N -0.828 119.618 120.400 0.078 0.000 2.225 70 D HA 0.596 5.237 4.640 0.001 0.000 0.248 70 D C 1.372 177.838 176.300 0.276 0.000 1.096 70 D CA -0.651 53.419 54.000 0.118 0.000 0.863 70 D CB 0.523 41.343 40.800 0.033 0.000 1.156 70 D HN 0.222 nan 8.370 nan 0.000 0.450 71 R N 2.152 122.788 120.500 0.227 0.000 2.492 71 R HA 0.140 4.480 4.340 0.001 0.000 0.219 71 R C -0.188 176.245 176.300 0.221 0.000 0.886 71 R CA -0.245 55.956 56.100 0.167 0.000 1.003 71 R CB 0.433 30.740 30.300 0.012 0.000 1.345 71 R HN 0.316 nan 8.270 nan 0.000 0.631 72 N N 0.547 119.377 118.700 0.218 0.000 2.519 72 N HA 0.003 4.744 4.740 0.001 0.000 0.286 72 N C 0.236 175.827 175.510 0.135 0.000 1.079 72 N CA -0.136 53.021 53.050 0.178 0.000 0.878 72 N CB 1.817 40.353 38.487 0.082 0.000 1.375 72 N HN -0.024 nan 8.380 nan 0.000 0.514 73 T N -0.122 114.510 114.554 0.130 0.000 3.163 73 T HA 0.027 4.377 4.350 0.001 0.000 0.260 73 T C 0.629 175.337 174.700 0.014 0.000 1.156 73 T CA 0.864 62.968 62.100 0.006 0.000 1.072 73 T CB -0.038 68.791 68.868 -0.066 0.000 0.937 73 T HN 0.535 nan 8.240 nan 0.000 0.528 74 E N 0.402 120.624 120.200 0.036 0.000 2.276 74 E HA 0.109 4.460 4.350 0.001 0.000 0.193 74 E C 0.468 177.079 176.600 0.018 0.000 0.983 74 E CA 0.314 56.728 56.400 0.025 0.000 0.861 74 E CB 0.246 29.964 29.700 0.030 0.000 0.817 74 E HN 0.507 nan 8.360 nan 0.000 0.485 75 Q N 1.261 121.074 119.800 0.022 0.000 2.316 75 Q HA 0.263 4.604 4.340 0.001 0.000 0.264 75 Q C -0.840 175.167 176.000 0.013 0.000 0.987 75 Q CA -0.447 55.366 55.803 0.016 0.000 0.852 75 Q CB 2.154 30.903 28.738 0.018 0.000 1.287 75 Q HN -0.042 nan 8.270 nan 0.000 0.448 76 E N 1.443 121.646 120.200 0.006 0.000 2.324 76 E HA -0.000 4.350 4.350 0.001 0.000 0.271 76 E C -0.073 176.531 176.600 0.005 0.000 1.028 76 E CA 0.479 56.880 56.400 0.003 0.000 0.890 76 E CB 0.470 30.169 29.700 -0.001 0.000 1.004 76 E HN 0.414 nan 8.360 nan 0.000 0.431 77 E N 2.729 122.933 120.200 0.007 0.000 2.463 77 E HA 0.127 4.478 4.350 0.001 0.000 0.193 77 E C 1.186 177.788 176.600 0.004 0.000 1.041 77 E CA 0.321 56.726 56.400 0.008 0.000 0.879 77 E CB 0.327 30.035 29.700 0.014 0.000 0.997 77 E HN 0.904 nan 8.360 nan 0.000 0.478 78 G N 1.076 109.877 108.800 0.001 0.000 4.236 78 G HA2 -0.440 3.521 3.960 0.001 0.000 0.222 78 G HA3 -0.440 3.521 3.960 0.001 0.000 0.222 78 G C 1.232 176.133 174.900 0.002 0.000 1.354 78 G CA 0.241 45.340 45.100 -0.001 0.000 0.966 78 G HN 0.490 nan 8.290 nan 0.000 0.624 79 G N 1.204 110.007 108.800 0.005 0.000 2.679 79 G HA2 0.304 4.265 3.960 0.001 0.000 0.212 79 G HA3 0.304 4.265 3.960 0.001 0.000 0.212 79 G C 0.565 175.477 174.900 0.020 0.000 1.137 79 G CA 1.134 46.240 45.100 0.010 0.000 0.787 79 G HN 0.753 nan 8.290 nan 0.000 0.534 80 E N 0.474 120.684 120.200 0.017 0.000 2.338 80 E HA 0.533 4.883 4.350 0.001 0.000 0.272 80 E C -0.358 176.257 176.600 0.025 0.000 1.029 80 E CA -0.372 56.042 56.400 0.024 0.000 0.872 80 E CB 0.854 30.563 29.700 0.015 0.000 1.015 80 E HN 0.140 nan 8.360 nan 0.000 0.417 81 A N 3.402 126.253 122.820 0.050 0.000 2.549 81 A HA 0.493 4.813 4.320 0.001 0.000 0.297 81 A C -1.384 176.249 177.584 0.082 0.000 1.061 81 A CA -0.700 51.366 52.037 0.048 0.000 0.690 81 A CB 1.729 20.785 19.000 0.093 0.000 1.287 81 A HN 0.394 nan 8.150 nan 0.000 0.402 82 V N 3.360 123.263 119.914 -0.020 0.000 2.435 82 V HA 0.447 4.567 4.120 0.001 0.000 0.290 82 V C -0.393 175.613 176.094 -0.146 0.000 1.030 82 V CA -0.369 61.924 62.300 -0.011 0.000 0.881 82 V CB 1.221 33.027 31.823 -0.028 0.000 0.983 82 V HN 0.880 nan 8.190 nan 0.000 0.445 83 H N 2.931 121.995 119.070 -0.010 0.000 2.538 83 H HA 0.471 5.028 4.556 0.001 0.000 0.353 83 H C -0.631 174.690 175.328 -0.012 0.000 1.109 83 H CA -0.604 55.435 56.048 -0.015 0.000 1.192 83 H CB 2.473 32.226 29.762 -0.015 0.000 1.555 83 H HN 0.659 nan 8.280 nan 0.000 0.518 84 E N 1.641 121.870 120.200 0.048 0.000 2.313 84 E HA 0.247 4.597 4.350 0.001 0.000 0.272 84 E C -0.433 176.171 176.600 0.006 0.000 1.038 84 E CA -0.813 55.587 56.400 -0.001 0.000 0.863 84 E CB 2.076 31.755 29.700 -0.034 0.000 1.060 84 E HN 0.180 nan 8.360 nan 0.000 0.402 85 V N 2.894 122.764 119.914 -0.073 0.000 2.461 85 V HA 0.009 4.130 4.120 0.001 0.000 0.275 85 V C 1.135 177.181 176.094 -0.080 0.000 1.047 85 V CA 0.219 62.468 62.300 -0.085 0.000 0.955 85 V CB 1.192 32.891 31.823 -0.207 0.000 0.988 85 V HN 0.807 nan 8.190 nan 0.000 0.471 86 E N 3.467 123.639 120.200 -0.046 0.000 2.045 86 E HA 0.070 4.421 4.350 0.001 0.000 0.190 86 E C -0.094 176.477 176.600 -0.049 0.000 0.968 86 E CA 0.667 57.037 56.400 -0.050 0.000 0.813 86 E CB 0.705 30.375 29.700 -0.051 0.000 0.780 86 E HN 0.550 nan 8.360 nan 0.000 0.455 87 V N 1.913 121.809 119.914 -0.030 0.000 2.540 87 V HA 0.307 4.428 4.120 0.001 0.000 0.302 87 V C -0.400 175.713 176.094 0.031 0.000 1.035 87 V CA -0.857 61.440 62.300 -0.004 0.000 0.873 87 V CB 1.775 33.602 31.823 0.007 0.000 0.992 87 V HN -0.048 nan 8.190 nan 0.000 0.428 88 V N 5.989 125.925 119.914 0.037 0.000 2.370 88 V HA 0.486 4.607 4.120 0.001 0.000 0.279 88 V C -0.212 175.935 176.094 0.089 0.000 1.029 88 V CA -0.234 62.118 62.300 0.087 0.000 0.870 88 V CB 1.409 33.288 31.823 0.094 0.000 0.984 88 V HN 0.729 nan 8.190 nan 0.000 0.451 89 I N 5.373 126.016 120.570 0.122 0.000 2.428 89 I HA 0.432 4.603 4.170 0.001 0.000 0.279 89 I C -0.002 176.280 176.117 0.274 0.000 1.040 89 I CA -0.199 61.170 61.300 0.114 0.000 1.171 89 I CB 0.963 38.945 38.000 -0.031 0.000 1.312 89 I HN 0.493 nan 8.210 nan 0.000 0.470 90 K N 4.759 125.320 120.400 0.268 0.000 2.182 90 K HA 0.311 4.632 4.320 0.001 0.000 0.262 90 K C -0.248 176.575 176.600 0.372 0.000 0.957 90 K CA -0.699 55.762 56.287 0.289 0.000 0.842 90 K CB 0.987 33.573 32.500 0.142 0.000 1.099 90 K HN 0.471 nan 8.250 nan 0.000 0.438 91 H N 4.114 123.309 119.070 0.209 0.000 3.017 91 H HA -0.025 4.532 4.556 0.001 0.000 0.276 91 H C 0.488 175.861 175.328 0.074 0.000 1.062 91 H CA 0.342 56.413 56.048 0.038 0.000 1.486 91 H CB 0.751 30.273 29.762 -0.401 0.000 1.507 91 H HN 0.722 nan 8.280 nan 0.000 0.508 92 N N 4.680 123.409 118.700 0.047 0.000 2.348 92 N HA -0.169 4.571 4.740 0.001 0.000 0.185 92 N C 1.090 176.638 175.510 0.063 0.000 1.019 92 N CA 0.889 53.977 53.050 0.063 0.000 0.880 92 N CB -0.049 38.439 38.487 0.002 0.000 0.965 92 N HN 0.468 nan 8.380 nan 0.000 0.437 93 R N -0.713 119.830 120.500 0.073 0.000 2.299 93 R HA 0.105 4.446 4.340 0.001 0.000 0.197 93 R C -0.006 176.302 176.300 0.014 0.000 0.971 93 R CA -0.320 55.665 56.100 -0.192 0.000 1.030 93 R CB -0.710 28.960 30.300 -1.049 0.000 0.932 93 R HN 0.329 nan 8.270 nan 0.000 0.477 94 F N 1.520 121.525 119.950 0.090 0.000 2.529 94 F HA 0.119 4.647 4.527 0.001 0.000 0.365 94 F C 0.164 176.006 175.800 0.069 0.000 1.102 94 F CA 0.541 58.609 58.000 0.114 0.000 1.271 94 F CB 0.899 39.947 39.000 0.080 0.000 1.120 94 F HN -0.255 nan 8.300 nan 0.000 0.579 95 T N 5.987 119.781 114.554 -1.266 0.000 3.041 95 T HA 0.224 4.575 4.350 0.001 0.000 0.321 95 T C 0.417 174.405 174.700 -1.187 0.000 1.184 95 T CA -0.823 60.709 62.100 -0.946 0.000 1.050 95 T CB 1.118 69.772 68.868 -0.358 0.000 1.159 95 T HN 0.723 nan 8.240 nan 0.000 0.469 96 K N 2.813 122.757 120.400 -0.760 0.000 2.280 96 K HA -0.070 4.250 4.320 0.001 0.000 0.202 96 K C 1.074 177.592 176.600 -0.136 0.000 1.047 96 K CA 1.090 57.155 56.287 -0.369 0.000 0.942 96 K CB 0.098 32.489 32.500 -0.182 0.000 0.739 96 K HN 0.622 nan 8.250 nan 0.000 0.457 97 E N 1.306 121.394 120.200 -0.187 0.000 2.150 97 E HA -0.110 4.240 4.350 0.001 0.000 0.193 97 E C 1.909 178.454 176.600 -0.092 0.000 0.985 97 E CA 1.896 58.232 56.400 -0.106 0.000 0.814 97 E CB -0.331 29.318 29.700 -0.085 0.000 0.752 97 E HN 0.639 nan 8.360 nan 0.000 0.466 98 T N -4.262 110.222 114.554 -0.118 0.000 2.978 98 T HA 0.027 4.378 4.350 0.001 0.000 0.248 98 T C 0.569 175.244 174.700 -0.042 0.000 1.018 98 T CA -0.061 61.996 62.100 -0.071 0.000 1.026 98 T CB -0.147 68.708 68.868 -0.023 0.000 1.032 98 T HN 0.008 nan 8.240 nan 0.000 0.485 99 Y N 1.210 121.325 120.300 -0.308 0.000 4.798 99 Y HA -0.147 4.404 4.550 0.001 0.000 0.237 99 Y C 0.332 176.312 175.900 0.135 0.000 1.017 99 Y CA 0.298 58.342 58.100 -0.094 0.000 2.010 99 Y CB -2.209 36.048 38.460 -0.339 0.000 1.582 99 Y HN 0.404 nan 8.280 nan 0.000 0.621 100 D N -0.374 120.098 120.400 0.121 0.000 2.357 100 D HA 0.252 4.892 4.640 0.001 0.000 0.242 100 D C 0.580 177.037 176.300 0.261 0.000 1.153 100 D CA 0.446 54.498 54.000 0.086 0.000 0.918 100 D CB 0.097 40.886 40.800 -0.019 0.000 1.181 100 D HN 0.063 nan 8.370 nan 0.000 0.435 101 F N -0.353 119.667 119.950 0.117 0.000 3.067 101 F HA -0.238 4.290 4.527 0.001 0.000 0.279 101 F C 0.532 176.263 175.800 -0.116 0.000 0.945 101 F CA 0.232 58.159 58.000 -0.122 0.000 0.948 101 F CB -1.537 37.294 39.000 -0.281 0.000 0.898 101 F HN 0.279 nan 8.300 nan 0.000 0.746 102 D N 2.115 122.579 120.400 0.107 0.000 2.551 102 D HA 0.443 5.083 4.640 0.001 0.000 0.223 102 D C -0.024 176.172 176.300 -0.173 0.000 1.144 102 D CA 0.396 54.410 54.000 0.024 0.000 1.025 102 D CB -0.017 40.912 40.800 0.216 0.000 1.085 102 D HN 0.473 nan 8.370 nan 0.000 0.506 103 I N 0.687 121.076 120.570 -0.300 0.000 2.752 103 I HA 0.656 4.826 4.170 0.001 0.000 0.295 103 I C -1.881 174.147 176.117 -0.149 0.000 1.219 103 I CA -0.547 60.563 61.300 -0.316 0.000 1.030 103 I CB 1.730 39.298 38.000 -0.720 0.000 1.259 103 I HN 0.198 nan 8.210 nan 0.000 0.423 104 A N 5.957 128.807 122.820 0.049 0.000 2.572 104 A HA 0.817 5.137 4.320 0.001 0.000 0.295 104 A C -1.956 175.814 177.584 0.309 0.000 1.072 104 A CA -0.537 51.649 52.037 0.249 0.000 0.691 104 A CB 1.971 21.040 19.000 0.115 0.000 1.291 104 A HN 0.436 nan 8.150 nan 0.000 0.404 105 V N 1.946 122.068 119.914 0.346 0.000 2.555 105 V HA 0.534 4.655 4.120 0.001 0.000 0.302 105 V C -0.567 175.664 176.094 0.229 0.000 1.038 105 V CA -0.353 62.095 62.300 0.247 0.000 0.887 105 V CB 1.417 33.317 31.823 0.129 0.000 0.991 105 V HN 0.717 nan 8.190 nan 0.000 0.434 106 L N 4.877 126.250 121.223 0.250 0.000 2.322 106 L HA 0.657 4.998 4.340 0.001 0.000 0.281 106 L C 0.008 176.995 176.870 0.195 0.000 1.014 106 L CA -0.553 54.414 54.840 0.212 0.000 0.815 106 L CB 1.649 43.836 42.059 0.214 0.000 1.247 106 L HN 0.541 nan 8.230 nan 0.000 0.421 107 R N 3.448 124.001 120.500 0.089 0.000 2.294 107 R HA 0.609 4.950 4.340 0.001 0.000 0.319 107 R C -0.970 175.283 176.300 -0.078 0.000 0.984 107 R CA -0.591 55.414 56.100 -0.159 0.000 0.861 107 R CB 0.973 31.176 30.300 -0.161 0.000 1.104 107 R HN 0.611 nan 8.270 nan 0.000 0.451 108 L N 3.905 125.098 121.223 -0.049 0.000 2.421 108 L HA 0.245 4.586 4.340 0.001 0.000 0.263 108 L C 1.426 178.383 176.870 0.145 0.000 1.122 108 L CA -0.428 54.455 54.840 0.073 0.000 0.804 108 L CB 1.032 43.136 42.059 0.076 0.000 1.150 108 L HN 0.635 nan 8.230 nan 0.000 0.457 109 K N 0.654 121.127 120.400 0.122 0.000 2.057 109 K HA -0.054 4.266 4.320 0.001 0.000 0.206 109 K C 0.599 177.333 176.600 0.224 0.000 1.050 109 K CA 1.169 57.519 56.287 0.106 0.000 0.935 109 K CB 0.118 32.642 32.500 0.039 0.000 0.715 109 K HN 0.810 nan 8.250 nan 0.000 0.439 110 T N -0.620 114.075 114.554 0.235 0.000 2.885 110 T HA 0.526 4.877 4.350 0.001 0.000 0.285 110 T C -2.861 171.838 174.700 -0.001 0.000 1.019 110 T CA -2.498 59.709 62.100 0.178 0.000 1.010 110 T CB 1.986 70.878 68.868 0.040 0.000 1.022 110 T HN -0.107 nan 8.240 nan 0.000 0.466 111 P HA 0.386 nan 4.420 nan 0.000 0.278 111 P C -0.239 176.805 177.300 -0.427 0.000 1.238 111 P CA -0.654 61.878 63.100 -0.946 0.000 0.794 111 P CB 0.655 31.614 31.700 -1.235 0.000 0.955 112 I N 1.307 121.525 120.570 -0.586 0.000 2.634 112 I HA 0.049 4.220 4.170 0.001 0.000 0.284 112 I C 0.966 176.771 176.117 -0.520 0.000 1.124 112 I CA 0.586 61.596 61.300 -0.483 0.000 1.417 112 I CB 0.160 37.909 38.000 -0.418 0.000 1.396 112 I HN 0.210 nan 8.210 nan 0.000 0.571 113 T N 6.737 121.143 114.554 -0.248 0.000 2.728 113 T HA 0.353 4.703 4.350 0.001 0.000 0.296 113 T C -0.245 174.417 174.700 -0.063 0.000 0.940 113 T CA -0.312 61.663 62.100 -0.208 0.000 1.013 113 T CB -0.083 68.742 68.868 -0.073 0.000 0.912 113 T HN 0.065 nan 8.240 nan 0.000 0.484 114 F N 4.876 124.807 119.950 -0.032 0.000 2.443 114 F HA 0.572 5.099 4.527 0.001 0.000 0.353 114 F C 1.300 177.088 175.800 -0.020 0.000 1.101 114 F CA -0.992 56.994 58.000 -0.023 0.000 1.226 114 F CB 0.464 39.456 39.000 -0.012 0.000 1.140 114 F HN 0.557 nan 8.300 nan 0.000 0.557 115 R N 1.487 122.090 120.500 0.171 0.000 2.921 115 R HA 0.482 4.823 4.340 0.001 0.000 0.268 115 R C -1.342 174.972 176.300 0.023 0.000 1.008 115 R CA -1.234 54.910 56.100 0.073 0.000 0.876 115 R CB 1.011 31.341 30.300 0.049 0.000 1.395 115 R HN 0.479 nan 8.270 nan 0.000 0.443 116 M N 2.578 122.176 119.600 -0.003 0.000 2.284 116 M HA 0.093 4.574 4.480 0.001 0.000 0.351 116 M C -0.237 176.032 176.300 -0.052 0.000 1.443 116 M CA 1.187 56.465 55.300 -0.037 0.000 1.031 116 M CB -0.155 32.426 32.600 -0.031 0.000 1.893 116 M HN 0.736 nan 8.290 nan 0.000 0.456 117 N N 1.637 120.275 118.700 -0.103 0.000 2.965 117 N HA -0.136 4.605 4.740 0.001 0.000 0.232 117 N C -1.334 174.111 175.510 -0.110 0.000 0.913 117 N CA 0.966 53.936 53.050 -0.134 0.000 0.981 117 N CB -1.332 37.100 38.487 -0.090 0.000 1.077 117 N HN 0.473 nan 8.380 nan 0.000 0.589 118 V N 0.049 119.929 119.914 -0.057 0.000 2.462 118 V HA 0.861 4.982 4.120 0.001 0.000 0.288 118 V C -0.129 175.973 176.094 0.013 0.000 1.020 118 V CA -0.319 61.996 62.300 0.025 0.000 0.857 118 V CB 1.708 33.603 31.823 0.121 0.000 1.013 118 V HN 0.386 nan 8.190 nan 0.000 0.431 119 A N 6.558 129.304 122.820 -0.124 0.000 2.594 119 A HA 0.973 5.294 4.320 0.001 0.000 0.296 119 A C -3.300 174.149 177.584 -0.225 0.000 1.061 119 A CA -1.265 50.541 52.037 -0.386 0.000 0.689 119 A CB 2.399 21.273 19.000 -0.210 0.000 1.280 119 A HN 0.484 nan 8.150 nan 0.000 0.406 120 P HA 0.520 nan 4.420 nan 0.000 0.276 120 P C -0.135 177.216 177.300 0.086 0.000 1.244 120 P CA -0.032 63.032 63.100 -0.060 0.000 0.801 120 P CB 1.363 32.990 31.700 -0.122 0.000 1.006 121 A N 1.455 124.301 122.820 0.043 0.000 2.302 121 A HA 0.408 4.729 4.320 0.001 0.000 0.285 121 A C 0.149 177.622 177.584 -0.186 0.000 1.105 121 A CA -0.416 51.443 52.037 -0.296 0.000 0.816 121 A CB -0.105 18.621 19.000 -0.457 0.000 1.067 121 A HN 0.630 nan 8.150 nan 0.000 0.489 122 C N 1.363 120.485 119.300 -0.298 0.000 2.601 122 C HA 0.459 4.919 4.460 0.001 0.000 0.409 122 C C 0.894 175.943 174.990 0.098 0.000 1.293 122 C CA -0.306 58.617 59.018 -0.158 0.000 2.101 122 C CB -0.948 26.523 27.740 -0.448 0.000 2.639 122 C HN 0.735 nan 8.230 nan 0.000 0.592 123 L N 1.430 122.757 121.223 0.174 0.000 2.569 123 L HA 0.457 4.797 4.340 0.001 0.000 0.247 123 L C 0.424 177.482 176.870 0.313 0.000 1.135 123 L CA -0.329 54.645 54.840 0.224 0.000 0.812 123 L CB 0.491 42.644 42.059 0.157 0.000 1.431 123 L HN 0.657 nan 8.230 nan 0.000 0.499 124 E N -0.287 119.970 120.200 0.095 0.000 2.195 124 E HA 0.240 4.591 4.350 0.001 0.000 0.271 124 E C 0.126 176.776 176.600 0.083 0.000 0.923 124 E CA -0.620 55.821 56.400 0.069 0.000 0.790 124 E CB 2.281 31.994 29.700 0.021 0.000 1.155 124 E HN 0.363 nan 8.360 nan 0.000 0.402 125 R N 2.116 122.646 120.500 0.051 0.000 2.122 125 R HA -0.238 4.103 4.340 0.001 0.000 0.236 125 R C 0.843 177.135 176.300 -0.014 0.000 1.129 125 R CA 2.313 58.424 56.100 0.018 0.000 0.925 125 R CB -0.074 30.233 30.300 0.012 0.000 0.850 125 R HN 0.570 nan 8.270 nan 0.000 0.431 126 D N -0.814 119.586 120.400 0.000 0.000 2.117 126 D HA -0.192 4.449 4.640 0.001 0.000 0.197 126 D C 1.465 177.742 176.300 -0.038 0.000 0.987 126 D CA 1.162 55.147 54.000 -0.025 0.000 0.829 126 D CB -0.532 40.264 40.800 -0.007 0.000 0.961 126 D HN 0.410 nan 8.370 nan 0.000 0.460 127 W N 1.922 123.111 121.300 -0.184 0.000 2.381 127 W HA -0.084 4.576 4.660 0.001 0.000 0.301 127 W C 2.394 178.725 176.519 -0.315 0.000 1.205 127 W CA 2.195 59.385 57.345 -0.258 0.000 1.285 127 W CB -0.353 28.935 29.460 -0.287 0.000 1.133 127 W HN -0.036 nan 8.180 nan 0.000 0.521 128 A N 0.297 122.989 122.820 -0.212 0.000 1.908 128 A HA -0.265 4.056 4.320 0.001 0.000 0.218 128 A C 1.833 179.141 177.584 -0.460 0.000 1.181 128 A CA 2.122 53.916 52.037 -0.406 0.000 0.627 128 A CB -0.871 18.036 19.000 -0.155 0.000 0.818 128 A HN 0.502 nan 8.150 nan 0.000 0.445 129 E N 0.192 120.195 120.200 -0.330 0.000 2.047 129 E HA -0.101 4.250 4.350 0.001 0.000 0.191 129 E C 1.682 178.063 176.600 -0.365 0.000 0.987 129 E CA 1.245 57.455 56.400 -0.317 0.000 0.799 129 E CB -0.195 29.379 29.700 -0.209 0.000 0.752 129 E HN 0.707 nan 8.360 nan 0.000 0.449 130 S N 0.232 115.717 115.700 -0.358 0.000 2.942 130 S HA 0.077 4.548 4.470 0.001 0.000 0.244 130 S C 1.066 175.385 174.600 -0.468 0.000 1.011 130 S CA 0.168 58.162 58.200 -0.344 0.000 1.102 130 S CB -0.005 63.046 63.200 -0.248 0.000 0.812 130 S HN 0.256 nan 8.310 nan 0.000 0.486 131 M N 0.952 120.162 119.600 -0.651 0.000 2.806 131 M HA -0.267 4.213 4.480 0.001 0.000 0.148 131 M C 1.369 177.071 176.300 -0.996 0.000 0.696 131 M CA 2.192 56.888 55.300 -1.007 0.000 0.564 131 M CB -2.145 30.005 32.600 -0.751 0.000 2.074 131 M HN 0.723 nan 8.290 nan 0.000 0.263 132 T N -2.118 112.080 114.554 -0.594 0.000 3.107 132 T HA 0.150 4.501 4.350 0.001 0.000 0.249 132 T C 0.725 175.272 174.700 -0.254 0.000 1.096 132 T CA -0.084 61.780 62.100 -0.394 0.000 1.012 132 T CB -0.014 68.674 68.868 -0.301 0.000 0.977 132 T HN 0.449 nan 8.240 nan 0.000 0.527 133 Q N 0.916 120.590 119.800 -0.211 0.000 2.443 133 Q HA 0.357 4.697 4.340 0.001 0.000 0.232 133 Q C 1.755 177.818 176.000 0.106 0.000 1.026 133 Q CA 0.335 56.131 55.803 -0.012 0.000 0.924 133 Q CB 0.723 29.502 28.738 0.069 0.000 1.256 133 Q HN 0.496 nan 8.270 nan 0.000 0.519 134 K N 0.703 121.160 120.400 0.095 0.000 2.057 134 K HA -0.071 4.250 4.320 0.001 0.000 0.207 134 K C 1.289 177.984 176.600 0.159 0.000 1.049 134 K CA 2.088 58.437 56.287 0.104 0.000 0.931 134 K CB -0.564 31.965 32.500 0.049 0.000 0.714 134 K HN 0.844 nan 8.250 nan 0.000 0.440 135 T N -5.172 109.455 114.554 0.122 0.000 2.841 135 T HA 0.645 4.995 4.350 0.001 0.000 0.296 135 T C 0.238 174.870 174.700 -0.113 0.000 1.166 135 T CA -0.210 61.872 62.100 -0.030 0.000 1.007 135 T CB 1.816 70.665 68.868 -0.033 0.000 1.253 135 T HN 0.636 nan 8.240 nan 0.000 0.511 136 G N -0.413 108.189 108.800 -0.329 0.000 2.818 136 G HA2 0.731 4.692 3.960 0.001 0.000 0.286 136 G HA3 0.731 4.692 3.960 0.001 0.000 0.286 136 G C -1.678 172.983 174.900 -0.397 0.000 1.364 136 G CA -1.076 43.746 45.100 -0.464 0.000 0.938 136 G HN 0.850 nan 8.290 nan 0.000 0.490 137 I N 0.113 120.434 120.570 -0.415 0.000 2.466 137 I HA 0.441 4.612 4.170 0.001 0.000 0.289 137 I C -0.396 175.607 176.117 -0.189 0.000 1.026 137 I CA -0.926 60.268 61.300 -0.176 0.000 1.078 137 I CB 2.136 40.153 38.000 0.028 0.000 1.249 137 I HN 0.295 nan 8.210 nan 0.000 0.429 138 V N 6.154 126.032 119.914 -0.061 0.000 2.630 138 V HA 0.834 4.955 4.120 0.001 0.000 0.305 138 V C -0.307 175.831 176.094 0.072 0.000 1.046 138 V CA 0.040 62.389 62.300 0.083 0.000 0.934 138 V CB 2.002 33.976 31.823 0.251 0.000 1.003 138 V HN 0.886 nan 8.190 nan 0.000 0.451 139 S N 3.798 119.553 115.700 0.092 0.000 2.588 139 S HA 1.030 5.501 4.470 0.001 0.000 0.275 139 S C -0.386 174.227 174.600 0.022 0.000 1.130 139 S CA -0.168 58.048 58.200 0.026 0.000 0.855 139 S CB 1.826 65.033 63.200 0.011 0.000 1.116 139 S HN 1.895 nan 8.310 nan 0.000 0.472 140 G N -0.320 108.442 108.800 -0.064 0.000 2.328 140 G HA2 0.456 4.416 3.960 0.001 0.000 0.295 140 G HA3 0.456 4.416 3.960 0.001 0.000 0.295 140 G C -1.230 173.586 174.900 -0.140 0.000 1.413 140 G CA -0.853 44.228 45.100 -0.033 0.000 0.817 140 G HN 0.541 nan 8.290 nan 0.000 0.546 141 F N 1.445 121.389 119.950 -0.011 0.000 2.660 141 F HA 0.381 4.908 4.527 0.001 0.000 0.302 141 F C 1.865 177.664 175.800 -0.003 0.000 1.103 141 F CA 0.289 58.282 58.000 -0.011 0.000 1.340 141 F CB 0.699 39.688 39.000 -0.017 0.000 1.048 141 F HN 0.636 nan 8.300 nan 0.000 0.551 142 G N 0.315 109.195 108.800 0.134 0.000 2.683 142 G HA2 0.231 4.191 3.960 0.001 0.000 0.260 142 G HA3 0.231 4.191 3.960 0.001 0.000 0.260 142 G C -0.074 174.861 174.900 0.059 0.000 1.238 142 G CA -0.731 44.424 45.100 0.092 0.000 0.934 142 G HN 0.161 nan 8.290 nan 0.000 0.534 143 R N -1.041 119.490 120.500 0.052 0.000 2.638 143 R HA 0.128 4.469 4.340 0.001 0.000 0.268 143 R C 1.784 178.071 176.300 -0.021 0.000 1.006 143 R CA 0.894 57.016 56.100 0.035 0.000 1.088 143 R CB 0.380 30.710 30.300 0.051 0.000 0.950 143 R HN 0.672 nan 8.270 nan 0.000 0.419 144 T N -1.528 112.985 114.554 -0.069 0.000 3.065 144 T HA 0.070 4.421 4.350 0.001 0.000 0.252 144 T C 0.030 174.370 174.700 -0.601 0.000 1.099 144 T CA 0.269 62.209 62.100 -0.267 0.000 1.063 144 T CB -0.042 68.679 68.868 -0.244 0.000 0.948 144 T HN 0.634 nan 8.240 nan 0.000 0.506 145 H N -0.792 118.290 119.070 0.020 0.000 2.996 145 H HA 0.450 5.007 4.556 0.001 0.000 0.368 145 H C 0.707 176.046 175.328 0.019 0.000 1.185 145 H CA -0.823 55.235 56.048 0.016 0.000 1.160 145 H CB 1.731 31.502 29.762 0.014 0.000 1.820 145 H HN -0.030 nan 8.280 nan 0.000 0.547 146 E N 1.083 121.359 120.200 0.126 0.000 2.147 146 E HA -0.193 4.157 4.350 0.001 0.000 0.199 146 E C -0.028 176.617 176.600 0.075 0.000 1.005 146 E CA 1.549 57.994 56.400 0.075 0.000 0.810 146 E CB 0.321 30.055 29.700 0.057 0.000 0.736 146 E HN 0.341 nan 8.360 nan 0.000 0.460 150 R N -0.161 120.388 120.500 0.082 0.000 2.607 150 R HA 0.794 5.135 4.340 0.001 0.000 0.261 150 R C 0.318 176.665 176.300 0.079 0.000 1.051 150 R CA -0.688 55.456 56.100 0.073 0.000 1.110 150 R CB 0.005 30.344 30.300 0.065 0.000 1.158 150 R HN 0.698 nan 8.270 nan 0.000 0.543 151 Q N 0.948 120.797 119.800 0.081 0.000 2.300 151 Q HA 0.098 4.439 4.340 0.001 0.000 0.280 151 Q C 0.111 176.175 176.000 0.106 0.000 1.033 151 Q CA 0.236 56.097 55.803 0.096 0.000 0.903 151 Q CB 1.178 29.974 28.738 0.097 0.000 1.195 151 Q HN 0.743 nan 8.270 nan 0.000 0.386 152 S N 1.001 116.775 115.700 0.122 0.000 2.568 152 S HA 0.045 4.516 4.470 0.001 0.000 0.282 152 S C 1.166 175.891 174.600 0.208 0.000 1.338 152 S CA 0.211 58.485 58.200 0.122 0.000 1.045 152 S CB 0.457 63.700 63.200 0.071 0.000 0.873 152 S HN 0.682 nan 8.310 nan 0.000 0.516 153 T N 2.275 116.928 114.554 0.164 0.000 3.065 153 T HA 0.284 4.634 4.350 0.001 0.000 0.252 153 T C 0.527 175.390 174.700 0.272 0.000 1.099 153 T CA -0.071 62.147 62.100 0.197 0.000 1.063 153 T CB 0.032 68.965 68.868 0.108 0.000 0.948 153 T HN 0.395 nan 8.240 nan 0.000 0.506 154 R N 1.092 121.683 120.500 0.151 0.000 2.514 154 R HA 0.518 4.859 4.340 0.001 0.000 0.301 154 R C -0.963 175.131 176.300 -0.343 0.000 0.962 154 R CA -1.170 54.923 56.100 -0.011 0.000 0.882 154 R CB 1.705 31.982 30.300 -0.037 0.000 1.143 154 R HN 0.217 nan 8.270 nan 0.000 0.452 155 L N 2.920 123.737 121.223 -0.677 0.000 2.418 155 L HA 0.221 4.561 4.340 0.001 0.000 0.274 155 L C -0.278 176.323 176.870 -0.449 0.000 1.135 155 L CA 0.761 55.001 54.840 -1.000 0.000 0.870 155 L CB 0.151 41.668 42.059 -0.902 0.000 1.154 155 L HN 0.429 nan 8.230 nan 0.000 0.462 156 K N 5.406 125.592 120.400 -0.356 0.000 2.295 156 K HA 0.805 5.126 4.320 0.001 0.000 0.239 156 K C -0.878 175.634 176.600 -0.147 0.000 0.991 156 K CA -0.821 55.348 56.287 -0.196 0.000 0.845 156 K CB 2.038 34.454 32.500 -0.140 0.000 1.197 156 K HN 0.720 nan 8.250 nan 0.000 0.441 157 M N 0.196 119.740 119.600 -0.094 0.000 2.575 157 M HA 0.670 5.150 4.480 0.001 0.000 0.284 157 M C -1.774 174.508 176.300 -0.030 0.000 1.253 157 M CA -1.133 54.136 55.300 -0.052 0.000 0.861 157 M CB 1.935 34.505 32.600 -0.049 0.000 1.733 157 M HN 0.422 nan 8.290 nan 0.000 0.462 158 L N 0.873 122.091 121.223 -0.009 0.000 2.526 158 L HA 0.544 4.885 4.340 0.001 0.000 0.263 158 L C -1.297 175.569 176.870 -0.005 0.000 0.943 158 L CA -0.064 54.775 54.840 -0.002 0.000 0.859 158 L CB 2.421 44.485 42.059 0.009 0.000 1.313 158 L HN 0.967 nan 8.230 nan 0.000 0.406 159 E N 3.548 123.745 120.200 -0.006 0.000 2.290 159 E HA 0.535 4.886 4.350 0.001 0.000 0.277 159 E C -1.172 175.417 176.600 -0.019 0.000 1.035 159 E CA -0.543 55.844 56.400 -0.021 0.000 0.873 159 E CB 0.952 30.649 29.700 -0.004 0.000 1.029 159 E HN 0.538 nan 8.360 nan 0.000 0.419 160 V N 2.603 122.484 119.914 -0.056 0.000 2.483 160 V HA 0.528 4.649 4.120 0.001 0.000 0.297 160 V C -2.605 173.445 176.094 -0.073 0.000 1.027 160 V CA -2.811 59.474 62.300 -0.026 0.000 0.855 160 V CB 1.161 33.001 31.823 0.028 0.000 0.995 160 V HN 0.613 nan 8.190 nan 0.000 0.424 161 P HA 0.215 nan 4.420 nan 0.000 0.268 161 P C -0.898 176.378 177.300 -0.040 0.000 1.205 161 P CA 0.178 63.269 63.100 -0.015 0.000 0.771 161 P CB 0.144 31.860 31.700 0.028 0.000 0.858 162 Y N 1.090 121.391 120.300 0.003 0.000 2.511 162 Y HA 0.132 4.682 4.550 0.001 0.000 0.332 162 Y C 0.758 176.611 175.900 -0.079 0.000 1.177 162 Y CA 0.508 58.592 58.100 -0.028 0.000 1.422 162 Y CB 0.265 38.672 38.460 -0.088 0.000 1.271 162 Y HN 0.059 nan 8.280 nan 0.000 0.550 163 V N 4.245 124.192 119.914 0.055 0.000 2.427 163 V HA 0.067 4.188 4.120 0.001 0.000 0.286 163 V C -0.218 175.823 176.094 -0.089 0.000 1.034 163 V CA -1.286 60.921 62.300 -0.154 0.000 0.893 163 V CB 1.479 32.970 31.823 -0.553 0.000 0.982 163 V HN 0.763 nan 8.190 nan 0.000 0.452 164 D N 3.420 123.764 120.400 -0.093 0.000 2.586 164 D HA -0.086 4.555 4.640 0.001 0.000 0.234 164 D C 1.369 177.635 176.300 -0.057 0.000 1.132 164 D CA 0.376 54.338 54.000 -0.064 0.000 0.860 164 D CB 0.614 41.384 40.800 -0.049 0.000 1.159 164 D HN 0.513 nan 8.370 nan 0.000 0.490 165 R N 3.441 123.919 120.500 -0.035 0.000 2.117 165 R HA -0.253 4.087 4.340 0.001 0.000 0.243 165 R C 1.889 178.190 176.300 0.001 0.000 1.143 165 R CA 1.948 58.041 56.100 -0.012 0.000 0.968 165 R CB -0.227 30.063 30.300 -0.016 0.000 0.863 165 R HN 0.680 nan 8.270 nan 0.000 0.444 166 N N -0.646 118.052 118.700 -0.003 0.000 2.106 166 N HA -0.118 4.623 4.740 0.001 0.000 0.188 166 N C 1.350 176.877 175.510 0.027 0.000 1.029 166 N CA 1.716 54.773 53.050 0.012 0.000 0.848 166 N CB -0.010 38.481 38.487 0.006 0.000 1.007 166 N HN 0.168 nan 8.380 nan 0.000 0.423 167 S N 0.468 116.179 115.700 0.018 0.000 2.383 167 S HA -0.160 4.311 4.470 0.001 0.000 0.229 167 S C 2.265 176.919 174.600 0.091 0.000 1.030 167 S CA 1.034 59.265 58.200 0.052 0.000 1.002 167 S CB -0.722 62.490 63.200 0.020 0.000 0.829 167 S HN 0.565 nan 8.310 nan 0.000 0.467 168 c N 2.178 120.790 118.600 0.020 0.000 2.413 168 c HA -0.094 4.477 4.570 0.001 0.000 0.277 168 c C 2.521 176.681 174.090 0.116 0.000 1.228 168 c CA 1.132 57.496 56.329 0.058 0.000 1.731 168 c CB -1.124 41.387 42.510 0.002 0.000 2.042 168 c HN 0.543 nan 8.230 nan 0.000 0.468 169 K N 0.183 120.634 120.400 0.085 0.000 2.057 169 K HA -0.095 4.226 4.320 0.001 0.000 0.207 169 K C 1.921 178.577 176.600 0.094 0.000 1.049 169 K CA 1.547 57.890 56.287 0.092 0.000 0.931 169 K CB -0.296 32.244 32.500 0.066 0.000 0.714 169 K HN 0.550 nan 8.250 nan 0.000 0.440 170 L N 0.896 122.170 121.223 0.085 0.000 2.093 170 L HA -0.173 4.168 4.340 0.001 0.000 0.208 170 L C 2.553 179.477 176.870 0.089 0.000 1.085 170 L CA 1.339 56.223 54.840 0.075 0.000 0.755 170 L CB -0.641 41.457 42.059 0.066 0.000 0.904 170 L HN 0.291 nan 8.230 nan 0.000 0.435 171 S N -1.860 113.921 115.700 0.135 0.000 2.447 171 S HA -0.082 4.389 4.470 0.001 0.000 0.233 171 S C 1.150 175.814 174.600 0.107 0.000 1.006 171 S CA 0.391 58.670 58.200 0.131 0.000 0.957 171 S CB -0.144 63.202 63.200 0.243 0.000 0.773 171 S HN 0.278 nan 8.310 nan 0.000 0.507 172 S N 0.026 115.809 115.700 0.138 0.000 2.525 172 S HA 0.532 5.003 4.470 0.001 0.000 0.290 172 S C 0.849 175.513 174.600 0.105 0.000 1.152 172 S CA -0.620 57.691 58.200 0.185 0.000 1.072 172 S CB 1.511 64.884 63.200 0.288 0.000 1.027 172 S HN 0.358 nan 8.310 nan 0.000 0.500 173 S N 3.291 119.020 115.700 0.049 0.000 2.414 173 S HA 0.168 4.638 4.470 0.001 0.000 0.227 173 S C 0.032 174.396 174.600 -0.393 0.000 1.022 173 S CA 0.704 58.759 58.200 -0.240 0.000 0.958 173 S CB -0.223 62.696 63.200 -0.467 0.000 0.797 173 S HN 0.673 nan 8.310 nan 0.000 0.493 174 F N 0.629 120.623 119.950 0.073 0.000 2.408 174 F HA 0.500 5.028 4.527 0.001 0.000 0.325 174 F C 0.201 176.064 175.800 0.104 0.000 1.082 174 F CA -1.425 56.587 58.000 0.019 0.000 1.032 174 F CB 0.344 39.239 39.000 -0.175 0.000 1.259 174 F HN -0.147 nan 8.300 nan 0.000 0.503 175 I N 3.381 124.098 120.570 0.244 0.000 2.517 175 I HA 0.027 4.198 4.170 0.001 0.000 0.285 175 I C -0.337 175.934 176.117 0.257 0.000 1.106 175 I CA 0.203 61.614 61.300 0.185 0.000 1.402 175 I CB 0.055 38.121 38.000 0.110 0.000 1.399 175 I HN 0.182 nan 8.210 nan 0.000 0.535 176 I N 6.680 127.389 120.570 0.230 0.000 2.281 176 I HA 0.121 4.291 4.170 0.001 0.000 0.293 176 I C 0.987 177.184 176.117 0.134 0.000 1.085 176 I CA -0.217 61.216 61.300 0.222 0.000 1.257 176 I CB 0.019 38.119 38.000 0.166 0.000 1.430 176 I HN 0.613 nan 8.210 nan 0.000 0.489 177 T N 2.735 117.360 114.554 0.118 0.000 2.732 177 T HA 0.152 4.503 4.350 0.001 0.000 0.287 177 T C 0.934 175.646 174.700 0.020 0.000 0.993 177 T CA -0.304 61.820 62.100 0.040 0.000 0.966 177 T CB 1.080 69.935 68.868 -0.022 0.000 1.047 177 T HN 0.571 nan 8.240 nan 0.000 0.527 178 Q N 0.124 119.909 119.800 -0.026 0.000 2.436 178 Q HA -0.015 4.326 4.340 0.001 0.000 0.209 178 Q C 1.231 177.201 176.000 -0.049 0.000 0.965 178 Q CA 0.560 56.343 55.803 -0.034 0.000 0.910 178 Q CB -0.085 28.620 28.738 -0.055 0.000 0.980 178 Q HN 0.574 nan 8.270 nan 0.000 0.491 179 N N -0.198 118.453 118.700 -0.082 0.000 2.383 179 N HA 0.107 4.848 4.740 0.001 0.000 0.192 179 N C 0.025 175.602 175.510 0.113 0.000 1.141 179 N CA 0.514 53.548 53.050 -0.027 0.000 0.851 179 N CB 0.420 38.832 38.487 -0.126 0.000 0.976 179 N HN 0.246 nan 8.380 nan 0.000 0.465 180 M N 0.137 119.798 119.600 0.101 0.000 2.644 180 M HA 0.477 4.957 4.480 0.001 0.000 0.304 180 M C -1.067 175.337 176.300 0.172 0.000 1.215 180 M CA -1.064 54.298 55.300 0.103 0.000 0.871 180 M CB 2.462 35.117 32.600 0.091 0.000 1.740 180 M HN -0.066 nan 8.290 nan 0.000 0.464 181 F N -1.077 118.888 119.950 0.025 0.000 2.626 181 F HA 0.810 5.338 4.527 0.001 0.000 0.311 181 F C -1.536 174.277 175.800 0.021 0.000 1.088 181 F CA -1.219 56.785 58.000 0.008 0.000 0.949 181 F CB 0.828 39.830 39.000 0.003 0.000 1.322 181 F HN 0.492 nan 8.300 nan 0.000 0.461 182 c N 2.318 121.030 118.600 0.185 0.000 2.370 182 c HA 0.973 5.544 4.570 0.001 0.000 0.354 182 c C 0.100 174.291 174.090 0.168 0.000 1.218 182 c CA 0.184 56.551 56.329 0.063 0.000 2.154 182 c CB 0.453 42.914 42.510 -0.081 0.000 2.391 182 c HN 1.099 nan 8.230 nan 0.000 0.540 183 A N 2.045 124.956 122.820 0.153 0.000 2.547 183 A HA 0.941 5.262 4.320 0.001 0.000 0.297 183 A C -0.240 177.471 177.584 0.213 0.000 1.056 183 A CA 0.393 52.499 52.037 0.115 0.000 0.688 183 A CB 1.137 20.146 19.000 0.015 0.000 1.282 183 A HN 2.071 nan 8.150 nan 0.000 0.400 184 G N -0.126 108.778 108.800 0.174 0.000 2.288 184 G HA2 0.450 4.411 3.960 0.001 0.000 0.227 184 G HA3 0.450 4.411 3.960 0.001 0.000 0.227 184 G C 1.098 176.180 174.900 0.303 0.000 1.339 184 G CA 1.037 46.294 45.100 0.261 0.000 1.057 184 G HN 2.420 nan 8.290 nan 0.000 0.470 185 T N -0.713 113.853 114.554 0.019 0.000 2.708 185 T HA -0.431 3.920 4.350 0.001 0.000 0.227 185 T C 1.293 175.998 174.700 0.010 0.000 1.277 185 T CA 2.783 64.888 62.100 0.009 0.000 1.075 185 T CB -1.031 67.848 68.868 0.018 0.000 0.791 185 T HN 1.149 nan 8.240 nan 0.000 0.495 186 K N 2.702 123.117 120.400 0.024 0.000 2.466 186 K HA -0.018 4.303 4.320 0.001 0.000 0.278 186 K C 0.275 176.886 176.600 0.018 0.000 1.048 186 K CA 0.338 56.640 56.287 0.024 0.000 1.088 186 K CB 0.092 32.612 32.500 0.033 0.000 0.884 186 K HN 0.606 nan 8.250 nan 0.000 0.478 187 Q N 4.059 123.868 119.800 0.015 0.000 3.247 187 Q HA 0.066 4.407 4.340 0.001 0.000 0.326 187 Q C -1.011 174.997 176.000 0.013 0.000 1.402 187 Q CA 0.253 56.063 55.803 0.013 0.000 0.994 187 Q CB 0.323 29.070 28.738 0.017 0.000 1.647 187 Q HN 0.481 nan 8.270 nan 0.000 0.523 188 E N 0.886 121.095 120.200 0.014 0.000 2.263 188 E HA 0.393 4.743 4.350 0.001 0.000 0.268 188 E C -1.195 175.420 176.600 0.023 0.000 0.884 188 E CA -0.445 55.962 56.400 0.011 0.000 0.766 188 E CB 1.924 31.632 29.700 0.013 0.000 1.196 188 E HN 0.130 nan 8.360 nan 0.000 0.416 189 D N 0.413 120.823 120.400 0.017 0.000 2.738 189 D HA 0.381 5.022 4.640 0.001 0.000 0.308 189 D C -1.276 175.038 176.300 0.023 0.000 1.311 189 D CA -0.434 53.588 54.000 0.036 0.000 0.799 189 D CB 1.820 42.638 40.800 0.030 0.000 1.332 189 D HN 0.459 nan 8.370 nan 0.000 0.441 190 A N -0.051 122.790 122.820 0.035 0.000 2.296 190 A HA 0.600 4.921 4.320 0.001 0.000 0.264 190 A C 0.043 177.621 177.584 -0.010 0.000 1.097 190 A CA -0.109 51.938 52.037 0.016 0.000 0.811 190 A CB 0.668 19.676 19.000 0.013 0.000 1.072 190 A HN 0.581 nan 8.150 nan 0.000 0.495 191 c N -1.085 117.514 118.600 -0.001 0.000 3.335 191 c HA 0.555 5.125 4.570 0.001 0.000 0.356 191 c C -0.143 173.966 174.090 0.031 0.000 1.570 191 c CA -0.491 55.842 56.329 0.008 0.000 1.271 191 c CB 0.989 43.505 42.510 0.009 0.000 1.873 191 c HN 1.051 nan 8.230 nan 0.000 0.439 192 Q N 0.483 120.311 119.800 0.047 0.000 2.283 192 Q HA 0.381 4.722 4.340 0.001 0.000 0.301 192 Q C 1.121 177.174 176.000 0.088 0.000 1.063 192 Q CA 1.957 57.806 55.803 0.077 0.000 0.952 192 Q CB 0.260 29.043 28.738 0.075 0.000 1.166 192 Q HN 1.618 nan 8.270 nan 0.000 0.381 193 G N 3.641 112.507 108.800 0.110 0.000 2.234 193 G HA2 -0.228 3.733 3.960 0.001 0.000 0.235 193 G HA3 -0.228 3.733 3.960 0.001 0.000 0.235 193 G C 0.407 175.355 174.900 0.080 0.000 0.997 193 G CA 0.243 45.405 45.100 0.103 0.000 0.623 193 G HN 0.752 nan 8.290 nan 0.000 0.514 194 D N 1.044 121.488 120.400 0.073 0.000 2.323 194 D HA 0.174 4.815 4.640 0.001 0.000 0.209 194 D C 1.371 177.703 176.300 0.054 0.000 0.973 194 D CA 0.730 54.768 54.000 0.063 0.000 0.874 194 D CB 0.037 40.866 40.800 0.049 0.000 0.930 194 D HN 0.354 nan 8.370 nan 0.000 0.521 195 S N -0.438 115.302 115.700 0.067 0.000 2.593 195 S HA 0.241 4.712 4.470 0.001 0.000 0.300 195 S C 1.551 176.140 174.600 -0.018 0.000 1.267 195 S CA 0.901 59.150 58.200 0.082 0.000 1.065 195 S CB 0.708 64.037 63.200 0.215 0.000 0.807 195 S HN 0.495 nan 8.310 nan 0.000 0.499 196 G N 2.556 111.346 108.800 -0.017 0.000 2.253 196 G HA2 -0.203 3.758 3.960 0.001 0.000 0.251 196 G HA3 -0.203 3.758 3.960 0.001 0.000 0.251 196 G C 0.477 175.396 174.900 0.031 0.000 0.998 196 G CA 0.032 45.107 45.100 -0.041 0.000 0.621 196 G HN 1.129 nan 8.290 nan 0.000 0.524 197 G N 0.607 109.445 108.800 0.064 0.000 2.651 197 G HA2 0.555 4.516 3.960 0.001 0.000 0.260 197 G HA3 0.555 4.516 3.960 0.001 0.000 0.260 197 G C -2.218 172.789 174.900 0.178 0.000 1.216 197 G CA -0.307 44.862 45.100 0.115 0.000 0.913 197 G HN 0.321 nan 8.290 nan 0.000 0.535 198 P HA 0.176 nan 4.420 nan 0.000 0.282 198 P C -0.774 176.686 177.300 0.267 0.000 1.249 198 P CA -0.154 63.085 63.100 0.231 0.000 0.806 198 P CB 1.009 32.859 31.700 0.251 0.000 0.984 199 H N 2.743 121.911 119.070 0.163 0.000 2.708 199 H HA 0.439 4.996 4.556 0.001 0.000 0.320 199 H C -1.258 174.115 175.328 0.075 0.000 0.991 199 H CA -0.723 55.369 56.048 0.072 0.000 1.243 199 H CB 0.946 30.649 29.762 -0.099 0.000 1.446 199 H HN 0.171 nan 8.280 nan 0.000 0.502 200 V N 2.839 122.696 119.914 -0.095 0.000 2.815 200 V HA 0.678 4.799 4.120 0.001 0.000 0.314 200 V C -0.182 175.887 176.094 -0.042 0.000 1.064 200 V CA -0.732 61.560 62.300 -0.013 0.000 0.952 200 V CB 1.807 33.582 31.823 -0.080 0.000 1.020 200 V HN 0.722 nan 8.190 nan 0.000 0.439 201 T N 3.176 117.783 114.554 0.087 0.000 2.812 201 T HA 0.519 4.869 4.350 0.001 0.000 0.282 201 T C -0.302 174.444 174.700 0.077 0.000 0.990 201 T CA -0.443 61.711 62.100 0.090 0.000 0.960 201 T CB 1.377 70.343 68.868 0.163 0.000 0.948 201 T HN 0.920 nan 8.240 nan 0.000 0.438 202 R N 2.489 122.936 120.500 -0.088 0.000 2.340 202 R HA 0.529 4.870 4.340 0.001 0.000 0.300 202 R C -1.432 174.879 176.300 0.018 0.000 1.069 202 R CA -0.383 55.515 56.100 -0.337 0.000 0.984 202 R CB 0.375 30.314 30.300 -0.601 0.000 1.003 202 R HN 0.569 nan 8.270 nan 0.000 0.459 203 F N 4.486 124.430 119.950 -0.011 0.000 2.671 203 F HA 0.255 4.783 4.527 0.001 0.000 0.332 203 F C -0.630 175.247 175.800 0.127 0.000 1.189 203 F CA -0.714 57.358 58.000 0.120 0.000 0.988 203 F CB 1.141 40.318 39.000 0.294 0.000 1.258 203 F HN 0.678 nan 8.300 nan 0.000 0.471 204 K N 4.936 125.023 120.400 -0.522 0.000 3.278 204 K HA -0.282 4.039 4.320 0.001 0.000 0.270 204 K C -0.257 176.277 176.600 -0.109 0.000 0.955 204 K CA 1.290 57.396 56.287 -0.301 0.000 0.723 204 K CB -1.159 31.189 32.500 -0.253 0.000 1.382 204 K HN 0.912 nan 8.250 nan 0.000 0.461 205 D N -1.881 118.441 120.400 -0.130 0.000 3.076 205 D HA -0.130 4.511 4.640 0.001 0.000 0.218 205 D C -0.763 175.517 176.300 -0.033 0.000 1.156 205 D CA 2.124 56.084 54.000 -0.067 0.000 0.921 205 D CB -0.458 40.345 40.800 0.006 0.000 1.113 205 D HN 0.489 nan 8.370 nan 0.000 0.418 206 T N 0.179 114.680 114.554 -0.089 0.000 2.812 206 T HA 0.474 4.824 4.350 0.001 0.000 0.282 206 T C -0.497 174.023 174.700 -0.298 0.000 0.990 206 T CA -0.480 61.548 62.100 -0.120 0.000 0.960 206 T CB 0.874 69.687 68.868 -0.091 0.000 0.948 206 T HN -0.073 nan 8.240 nan 0.000 0.438 207 Y N 2.322 122.399 120.300 -0.373 0.000 2.341 207 Y HA 0.533 5.084 4.550 0.001 0.000 0.340 207 Y C -0.272 175.241 175.900 -0.645 0.000 0.997 207 Y CA -1.055 56.782 58.100 -0.439 0.000 1.149 207 Y CB 0.497 38.542 38.460 -0.692 0.000 1.171 207 Y HN 0.538 nan 8.280 nan 0.000 0.494 208 F N 2.040 121.955 119.950 -0.057 0.000 2.436 208 F HA 0.395 4.923 4.527 0.001 0.000 0.340 208 F C 0.009 175.785 175.800 -0.040 0.000 1.113 208 F CA -1.252 56.733 58.000 -0.025 0.000 1.022 208 F CB 1.296 40.355 39.000 0.098 0.000 1.128 208 F HN 0.146 nan 8.300 nan 0.000 0.466 209 V N 3.928 123.908 119.914 0.109 0.000 2.446 209 V HA 0.118 4.239 4.120 0.001 0.000 0.276 209 V C 0.695 176.920 176.094 0.218 0.000 1.030 209 V CA 0.829 63.201 62.300 0.120 0.000 1.033 209 V CB 0.426 32.299 31.823 0.083 0.000 0.993 209 V HN 1.026 nan 8.190 nan 0.000 0.477 210 T N 2.867 117.589 114.554 0.280 0.000 2.969 210 T HA 0.477 4.828 4.350 0.001 0.000 0.250 210 T C 0.651 175.586 174.700 0.391 0.000 1.021 210 T CA 0.385 62.661 62.100 0.294 0.000 1.003 210 T CB 0.528 69.578 68.868 0.302 0.000 1.040 210 T HN 1.072 nan 8.240 nan 0.000 0.492 211 G N 0.536 109.597 108.800 0.434 0.000 2.684 211 G HA2 0.657 4.618 3.960 0.001 0.000 0.290 211 G HA3 0.657 4.618 3.960 0.001 0.000 0.290 211 G C -1.939 173.167 174.900 0.342 0.000 1.425 211 G CA -1.050 44.292 45.100 0.405 0.000 0.822 211 G HN 0.329 nan 8.290 nan 0.000 0.482 212 I N 1.002 121.742 120.570 0.284 0.000 2.410 212 I HA 0.248 4.418 4.170 0.001 0.000 0.286 212 I C 0.120 176.332 176.117 0.159 0.000 1.009 212 I CA -1.020 60.405 61.300 0.208 0.000 1.111 212 I CB 2.123 40.192 38.000 0.115 0.000 1.262 212 I HN 0.151 nan 8.210 nan 0.000 0.443 213 V N 5.223 125.220 119.914 0.137 0.000 2.506 213 V HA -0.096 4.025 4.120 0.001 0.000 0.296 213 V C 1.025 177.074 176.094 -0.074 0.000 1.004 213 V CA 0.808 63.025 62.300 -0.139 0.000 1.150 213 V CB 0.544 32.341 31.823 -0.044 0.000 0.911 213 V HN 0.982 nan 8.190 nan 0.000 0.476 214 S N 5.275 120.857 115.700 -0.197 0.000 2.694 214 S HA 0.328 4.799 4.470 0.001 0.000 0.225 214 S C 0.106 174.837 174.600 0.218 0.000 1.012 214 S CA 0.197 58.468 58.200 0.118 0.000 0.896 214 S CB 0.451 63.732 63.200 0.135 0.000 0.838 214 S HN 0.902 nan 8.310 nan 0.000 0.604 215 W N -0.644 120.548 121.300 -0.180 0.000 2.895 215 W HA 0.603 5.263 4.660 0.001 0.000 0.377 215 W C -0.701 175.677 176.519 -0.235 0.000 1.191 215 W CA -0.587 56.613 57.345 -0.241 0.000 1.179 215 W CB 0.329 29.541 29.460 -0.414 0.000 1.469 215 W HN 0.478 nan 8.180 nan 0.000 0.577 216 G N 0.214 109.072 108.800 0.096 0.000 2.579 216 G HA2 0.409 4.370 3.960 0.001 0.000 0.292 216 G HA3 0.409 4.370 3.960 0.001 0.000 0.292 216 G C -2.089 172.907 174.900 0.159 0.000 1.484 216 G CA -0.943 44.147 45.100 -0.016 0.000 0.813 216 G HN 0.402 nan 8.290 nan 0.000 0.515 217 E N 0.748 121.043 120.200 0.158 0.000 1.936 217 E HA 0.468 4.819 4.350 0.001 0.000 0.267 217 E C 0.831 177.472 176.600 0.068 0.000 1.076 217 E CA 0.639 57.135 56.400 0.160 0.000 0.870 217 E CB 0.882 30.713 29.700 0.218 0.000 1.093 217 E HN 1.399 nan 8.360 nan 0.000 0.411 221 A N 1.573 124.385 122.820 -0.013 0.000 2.829 221 A HA -0.241 4.080 4.320 0.001 0.000 0.267 221 A C 1.116 178.684 177.584 -0.026 0.000 1.370 221 A CA 2.037 54.066 52.037 -0.013 0.000 0.900 221 A CB -1.400 17.601 19.000 0.002 0.000 1.044 221 A HN 0.927 nan 8.150 nan 0.000 0.691 222 R N -1.092 119.383 120.500 -0.040 0.000 1.451 222 R HA 0.325 4.666 4.340 0.001 0.000 0.066 222 R C 1.950 178.194 176.300 -0.093 0.000 0.461 222 R CA 0.347 56.417 56.100 -0.049 0.000 2.066 222 R CB -0.584 29.692 30.300 -0.039 0.000 0.491 222 R HN 1.317 nan 8.270 nan 0.000 0.765 223 G N 1.209 109.892 108.800 -0.194 0.000 2.374 223 G HA2 -0.315 3.646 3.960 0.001 0.000 0.322 223 G HA3 -0.315 3.646 3.960 0.001 0.000 0.322 223 G C -0.061 174.592 174.900 -0.411 0.000 0.986 223 G CA 1.348 46.306 45.100 -0.236 0.000 0.712 223 G HN 0.209 nan 8.290 nan 0.000 0.525 224 K N -1.318 118.764 120.400 -0.530 0.000 2.350 224 K HA 0.705 5.026 4.320 0.001 0.000 0.241 224 K C -0.944 175.193 176.600 -0.772 0.000 0.994 224 K CA -0.732 55.254 56.287 -0.501 0.000 0.839 224 K CB 1.773 34.161 32.500 -0.187 0.000 1.244 224 K HN 0.122 nan 8.250 nan 0.000 0.443 225 Y N -1.525 118.753 120.300 -0.037 0.000 2.638 225 Y HA 0.426 4.977 4.550 0.001 0.000 0.339 225 Y C 0.702 176.519 175.900 -0.140 0.000 1.084 225 Y CA -1.182 56.887 58.100 -0.051 0.000 1.068 225 Y CB 1.427 39.872 38.460 -0.026 0.000 1.294 225 Y HN 0.692 nan 8.280 nan 0.000 0.480 226 G N 1.757 110.594 108.800 0.063 0.000 2.403 226 G HA2 0.482 4.443 3.960 0.001 0.000 0.259 226 G HA3 0.482 4.443 3.960 0.001 0.000 0.259 226 G C -0.836 173.835 174.900 -0.382 0.000 1.244 226 G CA -0.309 44.674 45.100 -0.195 0.000 0.849 226 G HN 0.328 nan 8.290 nan 0.000 0.532 227 I N 1.919 122.014 120.570 -0.791 0.000 2.354 227 I HA 0.359 4.530 4.170 0.001 0.000 0.292 227 I C -0.809 174.728 176.117 -0.966 0.000 0.989 227 I CA -1.282 59.466 61.300 -0.921 0.000 1.188 227 I CB 0.908 37.943 38.000 -1.609 0.000 1.342 227 I HN 0.356 nan 8.210 nan 0.000 0.457 228 Y N 2.767 122.628 120.300 -0.732 0.000 2.485 228 Y HA 0.374 4.925 4.550 0.001 0.000 0.345 228 Y C 0.839 176.468 175.900 -0.453 0.000 0.998 228 Y CA -0.781 56.897 58.100 -0.703 0.000 1.059 228 Y CB 1.774 39.407 38.460 -1.378 0.000 1.234 228 Y HN 0.419 nan 8.280 nan 0.000 0.461 229 T N 3.312 117.850 114.554 -0.026 0.000 2.834 229 T HA 0.060 4.411 4.350 0.001 0.000 0.298 229 T C -0.014 174.833 174.700 0.246 0.000 0.966 229 T CA -0.549 61.615 62.100 0.107 0.000 1.141 229 T CB 0.137 69.046 68.868 0.070 0.000 0.905 229 T HN 0.357 nan 8.240 nan 0.000 0.535 230 K N 4.199 124.817 120.400 0.362 0.000 2.262 230 K HA 0.155 4.475 4.320 0.001 0.000 0.288 230 K C 1.053 177.889 176.600 0.393 0.000 1.090 230 K CA -0.320 56.242 56.287 0.458 0.000 0.918 230 K CB 0.217 32.924 32.500 0.345 0.000 1.139 230 K HN 0.370 nan 8.250 nan 0.000 0.462 231 V N 3.456 123.589 119.914 0.364 0.000 2.380 231 V HA -0.310 3.810 4.120 0.001 0.000 0.251 231 V C 2.376 178.637 176.094 0.278 0.000 1.063 231 V CA 2.500 65.002 62.300 0.337 0.000 1.055 231 V CB -0.872 31.117 31.823 0.277 0.000 0.657 231 V HN 0.970 nan 8.190 nan 0.000 0.455 232 T N -0.846 113.804 114.554 0.161 0.000 2.759 232 T HA -0.192 4.159 4.350 0.001 0.000 0.269 232 T C 1.840 176.555 174.700 0.025 0.000 1.042 232 T CA 1.441 63.585 62.100 0.074 0.000 1.140 232 T CB -0.563 68.301 68.868 -0.007 0.000 0.864 232 T HN 0.516 nan 8.240 nan 0.000 0.455 233 A N 0.255 123.044 122.820 -0.052 0.000 2.178 233 A HA 0.279 4.600 4.320 0.001 0.000 0.218 233 A C 1.313 178.557 177.584 -0.567 0.000 1.157 233 A CA 0.581 52.407 52.037 -0.352 0.000 0.689 233 A CB -0.766 17.900 19.000 -0.556 0.000 0.787 233 A HN 0.620 nan 8.150 nan 0.000 0.465 234 F N -1.827 118.200 119.950 0.128 0.000 2.775 234 F HA 0.314 4.841 4.527 0.001 0.000 0.313 234 F C 1.171 177.142 175.800 0.286 0.000 1.121 234 F CA -0.447 57.682 58.000 0.214 0.000 1.206 234 F CB -0.043 39.058 39.000 0.168 0.000 1.052 234 F HN 0.002 nan 8.300 nan 0.000 0.524 235 L N 0.082 121.485 121.223 0.301 0.000 2.079 235 L HA -0.220 4.121 4.340 0.001 0.000 0.210 235 L C 2.388 179.391 176.870 0.221 0.000 1.081 235 L CA 1.609 56.594 54.840 0.241 0.000 0.752 235 L CB -0.453 41.701 42.059 0.158 0.000 0.896 235 L HN 0.120 nan 8.230 nan 0.000 0.433 236 K N -1.038 119.491 120.400 0.215 0.000 2.025 236 K HA -0.225 4.096 4.320 0.001 0.000 0.207 236 K C 1.978 178.716 176.600 0.229 0.000 1.049 236 K CA 1.793 58.186 56.287 0.178 0.000 0.933 236 K CB -0.340 32.251 32.500 0.151 0.000 0.714 236 K HN 0.314 nan 8.250 nan 0.000 0.438 237 W N 1.898 123.296 121.300 0.163 0.000 2.363 237 W HA -0.159 4.501 4.660 0.001 0.000 0.296 237 W C 1.596 178.196 176.519 0.136 0.000 1.212 237 W CA 1.286 58.743 57.345 0.186 0.000 1.260 237 W CB -0.114 29.561 29.460 0.359 0.000 1.131 237 W HN -0.066 nan 8.180 nan 0.000 0.530 238 I N 0.324 121.126 120.570 0.386 0.000 2.202 238 I HA -0.297 3.874 4.170 0.001 0.000 0.242 238 I C 2.164 178.247 176.117 -0.056 0.000 1.091 238 I CA 2.115 63.510 61.300 0.157 0.000 1.368 238 I CB -0.768 37.393 38.000 0.269 0.000 1.058 238 I HN -0.072 nan 8.210 nan 0.000 0.410 239 D N 0.668 121.073 120.400 0.008 0.000 2.092 239 D HA -0.200 4.440 4.640 0.001 0.000 0.193 239 D C 2.386 178.616 176.300 -0.118 0.000 0.994 239 D CA 1.492 55.466 54.000 -0.044 0.000 0.828 239 D CB 0.072 40.880 40.800 0.012 0.000 0.963 239 D HN 0.087 nan 8.370 nan 0.000 0.450 240 R N -0.083 120.347 120.500 -0.117 0.000 2.094 240 R HA -0.108 4.232 4.340 0.001 0.000 0.239 240 R C 2.528 178.669 176.300 -0.265 0.000 1.137 240 R CA 1.475 57.476 56.100 -0.164 0.000 0.943 240 R CB -0.504 29.707 30.300 -0.149 0.000 0.850 240 R HN 0.137 nan 8.270 nan 0.000 0.433 241 S N 0.837 116.285 115.700 -0.420 0.000 2.402 241 S HA -0.140 4.330 4.470 0.001 0.000 0.233 241 S C 1.835 176.184 174.600 -0.417 0.000 1.030 241 S CA 1.383 59.303 58.200 -0.467 0.000 1.003 241 S CB -0.089 62.728 63.200 -0.639 0.000 0.813 241 S HN 0.295 nan 8.310 nan 0.000 0.477 242 M N 0.336 119.609 119.600 -0.545 0.000 2.562 242 M HA 0.049 4.530 4.480 0.001 0.000 0.257 242 M C 1.682 177.799 176.300 -0.305 0.000 1.099 242 M CA 0.870 55.657 55.300 -0.854 0.000 1.099 242 M CB -0.105 32.047 32.600 -0.747 0.000 1.427 242 M HN 0.135 nan 8.290 nan 0.000 0.489 243 K N -0.256 120.038 120.400 -0.178 0.000 2.323 243 K HA 0.042 4.363 4.320 0.001 0.000 0.197 243 K C 1.034 177.609 176.600 -0.043 0.000 1.043 243 K CA 0.828 57.071 56.287 -0.073 0.000 0.997 243 K CB 0.279 32.738 32.500 -0.069 0.000 0.807 243 K HN 0.377 nan 8.250 nan 0.000 0.497 244 T N 0.000 114.518 114.554 -0.060 0.000 3.816 244 T HA 0.000 4.351 4.350 0.001 0.000 0.228 244 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 244 T CB 0.000 68.825 68.868 -0.072 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658