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 1fjs_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 0.000 176.076 176.117 -0.068 0.000 1.063 16 I CA 0.000 61.280 61.300 -0.033 0.000 1.566 16 I CB 0.000 37.974 38.000 -0.043 0.000 1.214 17 V N 5.632 125.514 119.914 -0.054 0.000 2.348 17 V HA 0.774 4.894 4.120 0.001 0.000 0.270 17 V C 0.912 176.980 176.094 -0.044 0.000 1.037 17 V CA 0.982 63.233 62.300 -0.081 0.000 0.872 17 V CB 0.418 32.224 31.823 -0.028 0.000 1.002 17 V HN 1.191 nan 8.190 nan 0.000 0.464 18 G N 4.163 112.928 108.800 -0.059 0.000 2.484 18 G HA2 0.357 4.318 3.960 0.001 0.000 0.225 18 G HA3 0.357 4.318 3.960 0.001 0.000 0.225 18 G C 0.515 175.398 174.900 -0.028 0.000 1.250 18 G CA -0.347 44.740 45.100 -0.022 0.000 0.926 18 G HN 2.125 nan 8.290 nan 0.000 0.581 19 G N -0.983 107.808 108.800 -0.014 0.000 2.598 19 G HA2 0.368 4.328 3.960 0.001 0.000 0.269 19 G HA3 0.368 4.328 3.960 0.001 0.000 0.269 19 G C 0.094 174.978 174.900 -0.027 0.000 1.289 19 G CA 1.808 46.897 45.100 -0.019 0.000 0.926 19 G HN 2.424 nan 8.290 nan 0.000 0.567 20 Q N -0.361 119.417 119.800 -0.037 0.000 2.553 20 Q HA 0.617 4.958 4.340 0.001 0.000 0.293 20 Q C -0.625 175.337 176.000 -0.064 0.000 1.038 20 Q CA -0.845 54.933 55.803 -0.041 0.000 0.777 20 Q CB 1.129 29.849 28.738 -0.031 0.000 1.487 20 Q HN 0.790 nan 8.270 nan 0.000 0.426 21 E N 0.274 120.435 120.200 -0.065 0.000 2.373 21 E HA 0.209 4.560 4.350 0.001 0.000 0.267 21 E C -0.511 176.029 176.600 -0.099 0.000 1.032 21 E CA -0.220 56.127 56.400 -0.088 0.000 0.889 21 E CB 0.763 30.421 29.700 -0.069 0.000 0.984 21 E HN 0.428 nan 8.360 nan 0.000 0.425 22 c N 4.359 122.876 118.600 -0.139 0.000 2.629 22 c HA 0.120 4.691 4.570 0.001 0.000 0.410 22 c C 0.696 174.712 174.090 -0.124 0.000 1.339 22 c CA -0.690 55.550 56.329 -0.148 0.000 1.810 22 c CB -0.663 41.722 42.510 -0.207 0.000 2.549 22 c HN 0.505 nan 8.230 nan 0.000 0.589 23 K N 1.750 122.087 120.400 -0.105 0.000 2.102 23 K HA 0.155 4.476 4.320 0.001 0.000 0.244 23 K C 0.034 176.574 176.600 -0.099 0.000 1.021 23 K CA -0.434 55.803 56.287 -0.084 0.000 0.913 23 K CB 0.307 32.770 32.500 -0.061 0.000 1.062 23 K HN 0.625 nan 8.250 nan 0.000 0.485 24 D N 0.246 120.600 120.400 -0.077 0.000 2.554 24 D HA 0.060 4.700 4.640 0.001 0.000 0.251 24 D C 0.937 177.176 176.300 -0.101 0.000 1.213 24 D CA 1.924 55.877 54.000 -0.078 0.000 0.900 24 D CB -0.194 40.575 40.800 -0.052 0.000 1.135 24 D HN 0.656 nan 8.370 nan 0.000 0.522 25 G N 3.441 112.160 108.800 -0.135 0.000 2.159 25 G HA2 -0.339 3.621 3.960 0.001 0.000 0.256 25 G HA3 -0.339 3.621 3.960 0.001 0.000 0.256 25 G C 0.997 175.741 174.900 -0.260 0.000 0.977 25 G CA 0.497 45.491 45.100 -0.177 0.000 0.652 25 G HN 0.595 nan 8.290 nan 0.000 0.531 26 E N -1.039 119.002 120.200 -0.265 0.000 2.216 26 E HA 0.074 4.425 4.350 0.001 0.000 0.192 26 E C 0.827 177.099 176.600 -0.546 0.000 0.988 26 E CA 1.117 57.325 56.400 -0.320 0.000 0.834 26 E CB 0.114 29.691 29.700 -0.205 0.000 0.772 26 E HN 0.531 nan 8.360 nan 0.000 0.479 27 c N 2.002 120.241 118.600 -0.602 0.000 3.276 27 c HA 0.223 4.794 4.570 0.001 0.000 0.226 27 c C -1.422 172.073 174.090 -0.991 0.000 1.502 27 c CA -1.168 54.633 56.329 -0.880 0.000 1.488 27 c CB 0.043 42.274 42.510 -0.464 0.000 2.014 27 c HN 0.288 nan 8.230 nan 0.000 0.492 28 P HA -0.106 nan 4.420 nan 0.000 0.225 28 P C 0.764 177.767 177.300 -0.495 0.000 1.148 28 P CA 1.386 64.074 63.100 -0.687 0.000 0.779 28 P CB 0.014 31.382 31.700 -0.553 0.000 0.780 29 W N -0.458 120.784 121.300 -0.097 0.000 3.290 29 W HA 0.401 5.062 4.660 0.001 0.000 0.287 29 W C 0.653 177.160 176.519 -0.019 0.000 1.288 29 W CA -0.718 56.587 57.345 -0.066 0.000 1.725 29 W CB -1.538 27.878 29.460 -0.073 0.000 1.103 29 W HN -0.124 nan 8.180 nan 0.000 0.670 30 Q N 2.600 122.371 119.800 -0.048 0.000 2.311 30 Q HA 0.451 4.792 4.340 0.001 0.000 0.272 30 Q C -0.393 175.663 176.000 0.092 0.000 1.012 30 Q CA 0.330 56.169 55.803 0.060 0.000 0.891 30 Q CB 0.942 29.665 28.738 -0.024 0.000 1.201 30 Q HN 0.250 nan 8.270 nan 0.000 0.391 31 A N 4.036 126.927 122.820 0.117 0.000 2.380 31 A HA 0.757 5.078 4.320 0.001 0.000 0.315 31 A C -1.792 175.839 177.584 0.079 0.000 1.101 31 A CA -0.758 51.336 52.037 0.095 0.000 0.771 31 A CB 1.318 20.370 19.000 0.086 0.000 1.287 31 A HN 0.701 nan 8.150 nan 0.000 0.436 32 L N 2.006 123.248 121.223 0.033 0.000 2.381 32 L HA 0.579 4.920 4.340 0.001 0.000 0.274 32 L C -1.149 175.643 176.870 -0.130 0.000 0.988 32 L CA -0.298 54.508 54.840 -0.056 0.000 0.824 32 L CB 1.441 43.423 42.059 -0.129 0.000 1.263 32 L HN 0.628 nan 8.230 nan 0.000 0.410 33 L N 6.448 127.486 121.223 -0.308 0.000 2.319 33 L HA 0.448 4.789 4.340 0.001 0.000 0.280 33 L C -0.060 176.574 176.870 -0.394 0.000 1.099 33 L CA -0.390 54.196 54.840 -0.423 0.000 0.828 33 L CB 0.579 42.038 42.059 -0.999 0.000 1.150 33 L HN 0.617 nan 8.230 nan 0.000 0.442 34 I N 0.215 120.812 120.570 0.046 0.000 2.474 34 I HA 0.493 4.664 4.170 0.001 0.000 0.294 34 I C -0.193 176.188 176.117 0.440 0.000 1.005 34 I CA -0.928 60.493 61.300 0.202 0.000 1.113 34 I CB 1.719 39.771 38.000 0.087 0.000 1.289 34 I HN 0.558 nan 8.210 nan 0.000 0.436 35 N N 3.603 122.563 118.700 0.434 0.000 2.381 35 N HA 0.129 4.870 4.740 0.001 0.000 0.289 35 N C 0.413 176.010 175.510 0.144 0.000 1.288 35 N CA -0.229 52.977 53.050 0.260 0.000 0.960 35 N CB 0.213 38.729 38.487 0.047 0.000 1.116 35 N HN 0.659 nan 8.380 nan 0.000 0.557 36 E N -1.216 119.030 120.200 0.076 0.000 2.204 36 E HA -0.097 4.254 4.350 0.001 0.000 0.194 36 E C 0.740 177.361 176.600 0.035 0.000 0.989 36 E CA 0.880 57.307 56.400 0.046 0.000 0.824 36 E CB -0.070 29.644 29.700 0.022 0.000 0.756 36 E HN 0.569 nan 8.360 nan 0.000 0.477 37 E N 0.534 120.756 120.200 0.036 0.000 2.465 37 E HA -0.029 4.322 4.350 0.001 0.000 0.191 37 E C -0.191 176.427 176.600 0.031 0.000 1.053 37 E CA -0.109 56.307 56.400 0.026 0.000 0.869 37 E CB -0.225 29.487 29.700 0.020 0.000 0.977 37 E HN 0.281 nan 8.360 nan 0.000 0.483 38 N N 1.419 120.147 118.700 0.047 0.000 2.776 38 N HA -0.170 4.570 4.740 0.001 0.000 0.249 38 N C -1.219 174.310 175.510 0.032 0.000 1.111 38 N CA 0.416 53.489 53.050 0.039 0.000 0.711 38 N CB -0.665 37.830 38.487 0.013 0.000 1.065 38 N HN 0.227 nan 8.380 nan 0.000 0.556 39 E N 0.117 120.357 120.200 0.068 0.000 2.174 39 E HA 0.388 4.738 4.350 0.001 0.000 0.282 39 E C 0.612 177.280 176.600 0.113 0.000 0.992 39 E CA -0.392 56.047 56.400 0.066 0.000 0.803 39 E CB 1.181 30.928 29.700 0.078 0.000 1.090 39 E HN 0.339 nan 8.360 nan 0.000 0.396 40 G N 2.453 111.258 108.800 0.008 0.000 2.335 40 G HA2 0.157 4.118 3.960 0.001 0.000 0.268 40 G HA3 0.157 4.118 3.960 0.001 0.000 0.268 40 G C 0.124 175.058 174.900 0.057 0.000 1.228 40 G CA -0.227 44.842 45.100 -0.052 0.000 0.968 40 G HN 0.656 nan 8.290 nan 0.000 0.459 41 F N 0.045 119.974 119.950 -0.036 0.000 2.727 41 F HA 0.583 5.111 4.527 0.002 0.000 0.302 41 F C 0.508 176.291 175.800 -0.029 0.000 1.107 41 F CA -1.259 56.726 58.000 -0.025 0.000 1.277 41 F CB 0.185 39.164 39.000 -0.035 0.000 1.079 41 F HN 0.432 nan 8.300 nan 0.000 0.594 42 c N 0.305 118.594 118.600 -0.518 0.000 3.321 42 c HA 0.781 5.352 4.570 0.001 0.000 0.329 42 c C 0.572 174.484 174.090 -0.296 0.000 1.394 42 c CA -0.536 55.578 56.329 -0.358 0.000 1.291 42 c CB 1.212 43.433 42.510 -0.482 0.000 1.606 42 c HN 0.659 nan 8.230 nan 0.000 0.463 43 G N -0.258 108.457 108.800 -0.142 0.000 2.705 43 G HA2 0.842 4.803 3.960 0.001 0.000 0.299 43 G HA3 0.842 4.803 3.960 0.001 0.000 0.299 43 G C -0.471 174.395 174.900 -0.057 0.000 1.315 43 G CA 0.082 45.152 45.100 -0.048 0.000 1.045 43 G HN 1.386 nan 8.290 nan 0.000 0.517 44 G N -2.033 106.780 108.800 0.021 0.000 2.623 44 G HA2 0.543 4.504 3.960 0.001 0.000 0.290 44 G HA3 0.543 4.504 3.960 0.001 0.000 0.290 44 G C -1.340 173.629 174.900 0.115 0.000 1.437 44 G CA -0.388 44.741 45.100 0.049 0.000 0.798 44 G HN 0.651 nan 8.290 nan 0.000 0.488 45 T N 1.228 115.865 114.554 0.139 0.000 2.792 45 T HA 0.459 4.810 4.350 0.001 0.000 0.280 45 T C 0.408 175.215 174.700 0.179 0.000 0.990 45 T CA -0.220 61.990 62.100 0.184 0.000 0.960 45 T CB 1.152 70.120 68.868 0.167 0.000 0.939 45 T HN 0.421 nan 8.240 nan 0.000 0.439 46 I N 4.008 124.698 120.570 0.199 0.000 2.587 46 I HA 0.059 4.230 4.170 0.001 0.000 0.284 46 I C 1.057 177.274 176.117 0.166 0.000 1.134 46 I CA 0.125 61.531 61.300 0.177 0.000 1.410 46 I CB 0.568 38.664 38.000 0.160 0.000 1.392 46 I HN 0.609 nan 8.210 nan 0.000 0.545 47 L N 5.094 126.428 121.223 0.185 0.000 2.425 47 L HA 0.150 4.490 4.340 0.001 0.000 0.215 47 L C 0.771 177.755 176.870 0.190 0.000 1.065 47 L CA 0.313 55.254 54.840 0.169 0.000 0.842 47 L CB 0.038 42.212 42.059 0.191 0.000 1.033 47 L HN 0.834 nan 8.230 nan 0.000 0.474 48 S N -2.113 113.754 115.700 0.277 0.000 2.683 48 S HA 0.075 4.546 4.470 0.001 0.000 0.269 48 S C 0.348 175.193 174.600 0.408 0.000 1.165 48 S CA -0.361 58.061 58.200 0.371 0.000 0.840 48 S CB 1.039 64.462 63.200 0.372 0.000 1.169 48 S HN 0.251 nan 8.310 nan 0.000 0.490 49 E N 0.089 120.484 120.200 0.326 0.000 2.204 49 E HA -0.088 4.263 4.350 0.001 0.000 0.195 49 E C 0.662 177.069 176.600 -0.321 0.000 0.990 49 E CA 1.315 57.643 56.400 -0.119 0.000 0.821 49 E CB -0.458 28.968 29.700 -0.456 0.000 0.750 49 E HN 0.543 nan 8.360 nan 0.000 0.477 50 F N -0.587 119.351 119.950 -0.022 0.000 2.717 50 F HA 0.270 4.797 4.527 0.001 0.000 0.297 50 F C 0.068 175.618 175.800 -0.417 0.000 1.113 50 F CA -0.196 57.653 58.000 -0.253 0.000 1.319 50 F CB 0.560 39.328 39.000 -0.387 0.000 1.097 50 F HN -0.141 nan 8.300 nan 0.000 0.595 51 Y N 0.676 121.101 120.300 0.208 0.000 2.377 51 Y HA 0.552 5.102 4.550 0.000 0.000 0.339 51 Y C -0.100 175.875 175.900 0.126 0.000 1.011 51 Y CA -1.388 56.805 58.100 0.155 0.000 1.093 51 Y CB 1.280 39.825 38.460 0.142 0.000 1.201 51 Y HN -0.344 nan 8.280 nan 0.000 0.455 52 I N 4.383 125.115 120.570 0.271 0.000 2.465 52 I HA 0.279 4.450 4.170 0.001 0.000 0.291 52 I C -0.927 175.317 176.117 0.210 0.000 1.014 52 I CA -0.941 60.479 61.300 0.200 0.000 1.093 52 I CB 1.657 39.745 38.000 0.147 0.000 1.267 52 I HN 0.445 nan 8.210 nan 0.000 0.431 53 L N 5.753 127.086 121.223 0.182 0.000 2.295 53 L HA 0.730 5.071 4.340 0.001 0.000 0.285 53 L C -0.030 176.912 176.870 0.120 0.000 1.035 53 L CA 0.682 55.626 54.840 0.174 0.000 0.806 53 L CB 1.576 43.741 42.059 0.176 0.000 1.214 53 L HN 0.788 nan 8.230 nan 0.000 0.426 54 T N 2.998 117.606 114.554 0.089 0.000 2.681 54 T HA 0.806 5.156 4.350 0.001 0.000 0.296 54 T C -1.322 173.348 174.700 -0.049 0.000 1.157 54 T CA -0.091 62.013 62.100 0.005 0.000 1.025 54 T CB 1.243 70.085 68.868 -0.044 0.000 1.441 54 T HN 0.868 nan 8.240 nan 0.000 0.504 55 A N 0.688 123.419 122.820 -0.149 0.000 2.327 55 A HA 0.718 5.038 4.320 0.001 0.000 0.283 55 A C 1.463 178.848 177.584 -0.331 0.000 1.127 55 A CA 0.231 52.130 52.037 -0.230 0.000 0.810 55 A CB 0.327 19.142 19.000 -0.308 0.000 1.066 55 A HN 1.177 nan 8.150 nan 0.000 0.492 56 A N 1.168 123.752 122.820 -0.393 0.000 1.972 56 A HA -0.173 4.148 4.320 0.001 0.000 0.219 56 A C 1.806 179.034 177.584 -0.593 0.000 1.169 56 A CA 1.836 53.566 52.037 -0.512 0.000 0.635 56 A CB -1.005 17.567 19.000 -0.713 0.000 0.810 56 A HN 1.101 nan 8.150 nan 0.000 0.446 57 H N -1.775 116.838 119.070 -0.762 0.000 2.521 57 H HA -0.077 4.480 4.556 0.001 0.000 0.286 57 H C 1.722 177.032 175.328 -0.030 0.000 1.034 57 H CA 1.398 57.166 56.048 -0.467 0.000 1.278 57 H CB -0.598 28.808 29.762 -0.594 0.000 1.386 57 H HN 0.431 nan 8.280 nan 0.000 0.567 58 c N 1.195 119.536 118.600 -0.432 0.000 2.448 58 c HA 0.056 4.627 4.570 0.001 0.000 0.280 58 c C 2.996 177.078 174.090 -0.014 0.000 1.398 58 c CA 0.008 56.230 56.329 -0.177 0.000 1.774 58 c CB -0.929 41.402 42.510 -0.299 0.000 1.888 58 c HN 0.520 nan 8.230 nan 0.000 0.519 59 L N -0.654 120.519 121.223 -0.083 0.000 2.131 59 L HA -0.147 4.194 4.340 0.001 0.000 0.210 59 L C 0.812 177.594 176.870 -0.147 0.000 1.092 59 L CA 1.351 56.120 54.840 -0.119 0.000 0.759 59 L CB -0.621 41.310 42.059 -0.213 0.000 0.903 59 L HN 0.388 nan 8.230 nan 0.000 0.435 60 Y N 1.030 121.322 120.300 -0.013 0.000 2.971 60 Y HA 0.340 4.891 4.550 0.002 0.000 0.384 60 Y C 1.167 177.051 175.900 -0.027 0.000 1.166 60 Y CA -0.979 57.128 58.100 0.012 0.000 1.973 60 Y CB -1.321 37.167 38.460 0.046 0.000 2.082 60 Y HN 0.023 nan 8.280 nan 0.000 0.420 61 A N 1.484 124.075 122.820 -0.381 0.000 2.608 61 A HA -0.166 4.155 4.320 0.001 0.000 0.246 61 A C 1.606 179.183 177.584 -0.012 0.000 0.998 61 A CA 0.362 52.205 52.037 -0.323 0.000 0.796 61 A CB 0.270 18.901 19.000 -0.615 0.000 0.895 61 A HN 0.872 nan 8.150 nan 0.000 0.508 62 K N 1.795 122.186 120.400 -0.015 0.000 2.097 62 K HA -0.050 4.271 4.320 0.001 0.000 0.206 62 K C 0.398 177.026 176.600 0.047 0.000 1.049 62 K CA 0.736 57.032 56.287 0.016 0.000 0.933 62 K CB 0.021 32.518 32.500 -0.004 0.000 0.717 62 K HN 0.550 nan 8.250 nan 0.000 0.442 63 R N 0.310 120.852 120.500 0.070 0.000 2.651 63 R HA 0.407 4.747 4.340 0.001 0.000 0.278 63 R C -1.186 175.225 176.300 0.185 0.000 1.010 63 R CA -0.758 55.364 56.100 0.037 0.000 0.896 63 R CB 1.629 31.920 30.300 -0.015 0.000 1.211 63 R HN 0.253 nan 8.270 nan 0.000 0.456 64 F N -1.406 118.594 119.950 0.084 0.000 2.686 64 F HA 0.693 5.220 4.527 0.000 0.000 0.311 64 F C -0.800 175.069 175.800 0.115 0.000 1.128 64 F CA -1.075 57.026 58.000 0.168 0.000 0.946 64 F CB 1.555 40.791 39.000 0.393 0.000 1.336 64 F HN 0.172 nan 8.300 nan 0.000 0.457 65 K N 0.496 121.086 120.400 0.315 0.000 2.261 65 K HA 0.856 5.176 4.320 0.001 0.000 0.242 65 K C -1.820 174.937 176.600 0.262 0.000 1.083 65 K CA -1.342 55.045 56.287 0.167 0.000 0.880 65 K CB 2.666 35.222 32.500 0.093 0.000 1.353 65 K HN 0.487 nan 8.250 nan 0.000 0.486 66 V N 1.524 121.545 119.914 0.179 0.000 2.483 66 V HA 0.385 4.505 4.120 0.001 0.000 0.297 66 V C -0.674 175.498 176.094 0.130 0.000 1.027 66 V CA -0.810 61.583 62.300 0.155 0.000 0.855 66 V CB 1.527 33.444 31.823 0.157 0.000 0.995 66 V HN 0.573 nan 8.190 nan 0.000 0.424 67 R N 3.629 124.173 120.500 0.074 0.000 2.407 67 R HA 0.817 5.157 4.340 0.001 0.000 0.303 67 R C -0.887 175.457 176.300 0.074 0.000 0.981 67 R CA -0.316 55.822 56.100 0.063 0.000 0.905 67 R CB 1.878 32.173 30.300 -0.008 0.000 1.099 67 R HN 0.678 nan 8.270 nan 0.000 0.459 68 V N 0.469 120.444 119.914 0.103 0.000 3.074 68 V HA 0.771 4.892 4.120 0.001 0.000 0.314 68 V C 0.566 176.706 176.094 0.076 0.000 1.117 68 V CA 0.027 62.383 62.300 0.093 0.000 1.014 68 V CB 1.568 33.451 31.823 0.101 0.000 1.057 68 V HN 0.949 nan 8.190 nan 0.000 0.438 69 G N 1.064 109.898 108.800 0.058 0.000 2.160 69 G HA2 -0.212 3.749 3.960 0.001 0.000 0.251 69 G HA3 -0.212 3.749 3.960 0.001 0.000 0.251 69 G C -0.258 174.671 174.900 0.049 0.000 1.008 69 G CA 0.655 45.777 45.100 0.037 0.000 0.724 69 G HN 1.240 nan 8.290 nan 0.000 0.514 70 D N -1.110 119.346 120.400 0.094 0.000 2.217 70 D HA 0.659 5.300 4.640 0.001 0.000 0.243 70 D C 1.351 177.839 176.300 0.313 0.000 1.054 70 D CA -0.834 53.251 54.000 0.142 0.000 0.838 70 D CB 0.666 41.501 40.800 0.058 0.000 1.162 70 D HN 0.152 nan 8.370 nan 0.000 0.472 71 R N 2.037 122.680 120.500 0.239 0.000 2.453 71 R HA 0.188 4.528 4.340 0.001 0.000 0.233 71 R C -0.108 176.347 176.300 0.258 0.000 0.895 71 R CA -0.270 55.944 56.100 0.189 0.000 1.028 71 R CB 0.551 30.864 30.300 0.021 0.000 1.255 71 R HN 0.231 nan 8.270 nan 0.000 0.571 72 N N 0.628 119.468 118.700 0.233 0.000 2.533 72 N HA 0.009 4.749 4.740 0.001 0.000 0.289 72 N C 0.377 175.949 175.510 0.102 0.000 1.103 72 N CA -0.046 53.108 53.050 0.175 0.000 0.877 72 N CB 1.771 40.309 38.487 0.084 0.000 1.419 72 N HN -0.017 nan 8.380 nan 0.000 0.517 73 T N -0.260 114.339 114.554 0.074 0.000 2.962 73 T HA -0.107 4.244 4.350 0.001 0.000 0.270 73 T C 0.442 175.134 174.700 -0.013 0.000 1.088 73 T CA 0.958 63.032 62.100 -0.045 0.000 1.127 73 T CB -0.235 68.565 68.868 -0.112 0.000 0.883 73 T HN 0.655 nan 8.240 nan 0.000 0.493 74 E N 1.177 121.388 120.200 0.018 0.000 2.751 74 E HA 0.585 4.936 4.350 0.001 0.000 0.219 74 E C -0.762 175.848 176.600 0.017 0.000 1.060 74 E CA -0.846 55.562 56.400 0.013 0.000 0.893 74 E CB 0.355 30.066 29.700 0.018 0.000 1.300 74 E HN 0.471 nan 8.360 nan 0.000 0.433 75 Q N 1.102 120.909 119.800 0.011 0.000 2.985 75 Q HA 0.027 4.368 4.340 0.001 0.000 0.218 75 Q C -1.887 174.118 176.000 0.008 0.000 1.013 75 Q CA -0.489 55.321 55.803 0.011 0.000 0.946 75 Q CB 1.037 29.785 28.738 0.016 0.000 2.194 75 Q HN 0.442 nan 8.270 nan 0.000 0.539 76 E N 1.589 121.791 120.200 0.004 0.000 2.081 76 E HA 0.196 4.546 4.350 0.001 0.000 0.281 76 E C -0.349 176.253 176.600 0.003 0.000 0.986 76 E CA -0.088 56.312 56.400 0.001 0.000 0.796 76 E CB 1.015 30.714 29.700 -0.002 0.000 1.085 76 E HN 0.415 nan 8.360 nan 0.000 0.398 77 E N 1.651 121.854 120.200 0.005 0.000 2.276 77 E HA 0.130 4.481 4.350 0.001 0.000 0.193 77 E C 1.224 177.825 176.600 0.001 0.000 0.983 77 E CA 0.466 56.869 56.400 0.005 0.000 0.861 77 E CB 0.366 30.071 29.700 0.009 0.000 0.817 77 E HN 0.747 nan 8.360 nan 0.000 0.485 78 G N 0.249 109.049 108.800 0.000 0.000 2.232 78 G HA2 -0.252 3.709 3.960 0.001 0.000 0.226 78 G HA3 -0.252 3.709 3.960 0.001 0.000 0.226 78 G C 0.983 175.883 174.900 -0.000 0.000 0.996 78 G CA 0.009 45.108 45.100 -0.002 0.000 0.626 78 G HN 0.451 nan 8.290 nan 0.000 0.509 79 G N 0.183 108.985 108.800 0.004 0.000 3.126 79 G HA2 0.489 4.450 3.960 0.001 0.000 0.224 79 G HA3 0.489 4.450 3.960 0.001 0.000 0.224 79 G C 0.370 175.281 174.900 0.018 0.000 1.142 79 G CA 0.610 45.716 45.100 0.010 0.000 0.759 79 G HN 0.531 nan 8.290 nan 0.000 0.550 80 E N 0.255 120.463 120.200 0.014 0.000 2.390 80 E HA 0.570 4.920 4.350 0.001 0.000 0.261 80 E C 0.090 176.699 176.600 0.013 0.000 1.076 80 E CA 0.369 56.780 56.400 0.019 0.000 0.905 80 E CB 1.345 31.049 29.700 0.006 0.000 0.984 80 E HN 0.235 nan 8.360 nan 0.000 0.427 81 A N 1.614 124.452 122.820 0.030 0.000 2.513 81 A HA 0.489 4.809 4.320 0.001 0.000 0.296 81 A C -1.295 176.300 177.584 0.018 0.000 1.052 81 A CA -0.723 51.310 52.037 -0.007 0.000 0.714 81 A CB 1.203 20.209 19.000 0.009 0.000 1.279 81 A HN 0.331 nan 8.150 nan 0.000 0.397 82 V N 3.753 123.622 119.914 -0.075 0.000 2.532 82 V HA 0.508 4.629 4.120 0.001 0.000 0.295 82 V C -0.272 175.727 176.094 -0.157 0.000 1.041 82 V CA -0.343 61.940 62.300 -0.028 0.000 0.926 82 V CB 1.458 33.264 31.823 -0.027 0.000 0.992 82 V HN 0.901 nan 8.190 nan 0.000 0.457 83 H N 2.599 121.670 119.070 0.002 0.000 2.637 83 H HA 0.459 5.015 4.556 0.001 0.000 0.363 83 H C -0.765 174.561 175.328 -0.003 0.000 1.131 83 H CA -0.697 55.347 56.048 -0.005 0.000 1.183 83 H CB 2.402 32.159 29.762 -0.007 0.000 1.637 83 H HN 0.658 nan 8.280 nan 0.000 0.531 84 E N 1.437 121.687 120.200 0.083 0.000 2.318 84 E HA 0.270 4.620 4.350 0.001 0.000 0.265 84 E C -0.403 176.205 176.600 0.013 0.000 1.069 84 E CA -0.811 55.598 56.400 0.016 0.000 0.893 84 E CB 1.983 31.675 29.700 -0.014 0.000 1.076 84 E HN 0.147 nan 8.360 nan 0.000 0.414 85 V N 2.186 122.057 119.914 -0.071 0.000 2.383 85 V HA 0.020 4.141 4.120 0.001 0.000 0.275 85 V C 1.115 177.161 176.094 -0.080 0.000 1.036 85 V CA 0.038 62.289 62.300 -0.080 0.000 0.889 85 V CB 1.148 32.855 31.823 -0.192 0.000 0.985 85 V HN 0.820 nan 8.190 nan 0.000 0.459 86 E N 4.201 124.375 120.200 -0.044 0.000 2.190 86 E HA 0.093 4.444 4.350 0.001 0.000 0.191 86 E C -0.059 176.511 176.600 -0.051 0.000 0.978 86 E CA 0.604 56.975 56.400 -0.048 0.000 0.839 86 E CB 0.701 30.376 29.700 -0.042 0.000 0.787 86 E HN 0.542 nan 8.360 nan 0.000 0.473 87 V N 1.290 121.182 119.914 -0.038 0.000 2.808 87 V HA 0.318 4.438 4.120 0.001 0.000 0.308 87 V C -0.850 175.259 176.094 0.025 0.000 1.099 87 V CA -1.000 61.292 62.300 -0.013 0.000 0.920 87 V CB 2.030 33.850 31.823 -0.006 0.000 1.014 87 V HN -0.097 nan 8.190 nan 0.000 0.425 88 V N 5.501 125.438 119.914 0.038 0.000 2.384 88 V HA 0.537 4.658 4.120 0.001 0.000 0.287 88 V C -0.345 175.809 176.094 0.100 0.000 1.020 88 V CA -0.325 62.030 62.300 0.091 0.000 0.850 88 V CB 1.668 33.546 31.823 0.092 0.000 0.987 88 V HN 0.722 nan 8.190 nan 0.000 0.436 89 I N 5.111 125.767 120.570 0.144 0.000 2.428 89 I HA 0.424 4.594 4.170 0.001 0.000 0.279 89 I C 0.102 176.401 176.117 0.304 0.000 1.040 89 I CA -0.276 61.117 61.300 0.155 0.000 1.171 89 I CB 0.979 39.015 38.000 0.060 0.000 1.312 89 I HN 0.524 nan 8.210 nan 0.000 0.470 90 K N 4.565 125.122 120.400 0.262 0.000 2.098 90 K HA 0.279 4.600 4.320 0.001 0.000 0.261 90 K C -0.049 176.769 176.600 0.363 0.000 0.987 90 K CA -0.648 55.802 56.287 0.272 0.000 0.916 90 K CB 0.934 33.525 32.500 0.152 0.000 1.039 90 K HN 0.472 nan 8.250 nan 0.000 0.455 91 H N 3.530 122.679 119.070 0.133 0.000 2.899 91 H HA -0.018 4.538 4.556 -0.000 0.000 0.303 91 H C 0.406 175.794 175.328 0.100 0.000 1.042 91 H CA 0.226 56.267 56.048 -0.012 0.000 1.479 91 H CB 0.817 30.315 29.762 -0.441 0.000 1.493 91 H HN 0.701 nan 8.280 nan 0.000 0.534 92 N N 3.966 122.634 118.700 -0.052 0.000 2.573 92 N HA -0.153 4.588 4.740 0.001 0.000 0.187 92 N C 1.274 176.820 175.510 0.059 0.000 1.107 92 N CA 0.429 53.504 53.050 0.043 0.000 0.918 92 N CB -0.036 38.453 38.487 0.005 0.000 0.966 92 N HN 0.360 nan 8.380 nan 0.000 0.448 93 R N -0.371 120.215 120.500 0.142 0.000 2.393 93 R HA 0.274 4.614 4.340 0.001 0.000 0.244 93 R C -0.669 175.623 176.300 -0.013 0.000 0.920 93 R CA -0.956 55.078 56.100 -0.110 0.000 1.076 93 R CB -1.146 28.768 30.300 -0.642 0.000 1.119 93 R HN 0.173 nan 8.270 nan 0.000 0.524 94 F N 1.041 121.050 119.950 0.099 0.000 2.572 94 F HA 0.258 4.787 4.527 0.004 0.000 0.370 94 F C -0.570 175.263 175.800 0.055 0.000 1.103 94 F CA 0.589 58.656 58.000 0.111 0.000 1.286 94 F CB 0.660 39.718 39.000 0.097 0.000 1.105 94 F HN -0.027 nan 8.300 nan 0.000 0.583 95 T N 7.296 121.166 114.554 -1.140 0.000 2.840 95 T HA 0.234 4.585 4.350 0.001 0.000 0.287 95 T C 0.787 174.749 174.700 -1.230 0.000 0.991 95 T CA -0.952 60.606 62.100 -0.903 0.000 0.964 95 T CB 1.683 70.345 68.868 -0.344 0.000 0.954 95 T HN 0.562 nan 8.240 nan 0.000 0.438 96 K N 2.300 122.176 120.400 -0.873 0.000 2.148 96 K HA -0.139 4.182 4.320 0.001 0.000 0.204 96 K C 1.739 178.238 176.600 -0.168 0.000 1.050 96 K CA 1.174 57.171 56.287 -0.484 0.000 0.942 96 K CB -0.058 32.263 32.500 -0.297 0.000 0.724 96 K HN 0.591 nan 8.250 nan 0.000 0.446 97 E N 2.092 122.181 120.200 -0.186 0.000 2.204 97 E HA -0.129 4.222 4.350 0.001 0.000 0.194 97 E C 1.491 178.023 176.600 -0.113 0.000 0.989 97 E CA 1.937 58.268 56.400 -0.115 0.000 0.824 97 E CB -0.050 29.595 29.700 -0.091 0.000 0.756 97 E HN 0.464 nan 8.360 nan 0.000 0.477 98 T N -4.647 109.839 114.554 -0.113 0.000 2.955 98 T HA 0.062 4.412 4.350 0.001 0.000 0.251 98 T C 0.075 174.755 174.700 -0.034 0.000 1.002 98 T CA 0.192 62.239 62.100 -0.089 0.000 0.970 98 T CB -0.200 68.651 68.868 -0.029 0.000 1.091 98 T HN 0.089 nan 8.240 nan 0.000 0.495 99 Y N 1.136 121.252 120.300 -0.306 0.000 4.569 99 Y HA -0.106 4.442 4.550 -0.003 0.000 0.237 99 Y C 0.198 176.154 175.900 0.094 0.000 1.090 99 Y CA -0.056 57.988 58.100 -0.094 0.000 2.052 99 Y CB -2.347 35.967 38.460 -0.243 0.000 1.621 99 Y HN 0.417 nan 8.280 nan 0.000 0.682 100 D N -0.309 120.155 120.400 0.106 0.000 2.341 100 D HA 0.336 4.977 4.640 0.001 0.000 0.245 100 D C 0.541 177.009 176.300 0.281 0.000 1.106 100 D CA 0.365 54.449 54.000 0.139 0.000 0.905 100 D CB 0.107 40.999 40.800 0.153 0.000 1.202 100 D HN 0.067 nan 8.370 nan 0.000 0.426 101 F N 0.327 120.321 119.950 0.073 0.000 3.080 101 F HA -0.233 4.294 4.527 0.000 0.000 0.292 101 F C 0.465 176.216 175.800 -0.082 0.000 0.891 101 F CA 0.256 58.148 58.000 -0.180 0.000 1.086 101 F CB -1.424 37.382 39.000 -0.323 0.000 1.095 101 F HN 0.332 nan 8.300 nan 0.000 0.633 102 D N 2.200 122.687 120.400 0.144 0.000 2.545 102 D HA 0.428 5.068 4.640 0.001 0.000 0.227 102 D C 0.013 176.214 176.300 -0.166 0.000 1.150 102 D CA 0.489 54.533 54.000 0.074 0.000 1.046 102 D CB -0.009 40.931 40.800 0.233 0.000 1.098 102 D HN 0.456 nan 8.370 nan 0.000 0.502 103 I N 0.771 121.168 120.570 -0.289 0.000 2.752 103 I HA 0.664 4.835 4.170 0.001 0.000 0.295 103 I C -1.879 174.132 176.117 -0.178 0.000 1.219 103 I CA -0.603 60.511 61.300 -0.310 0.000 1.030 103 I CB 1.725 39.341 38.000 -0.641 0.000 1.259 103 I HN 0.235 nan 8.210 nan 0.000 0.423 104 A N 5.855 128.690 122.820 0.025 0.000 2.594 104 A HA 0.785 5.106 4.320 0.001 0.000 0.295 104 A C -2.052 175.710 177.584 0.297 0.000 1.071 104 A CA -0.489 51.682 52.037 0.222 0.000 0.685 104 A CB 1.964 21.026 19.000 0.104 0.000 1.285 104 A HN 0.419 nan 8.150 nan 0.000 0.405 105 V N 1.961 122.090 119.914 0.359 0.000 2.555 105 V HA 0.535 4.655 4.120 0.001 0.000 0.302 105 V C -0.641 175.609 176.094 0.260 0.000 1.038 105 V CA -0.387 62.089 62.300 0.293 0.000 0.887 105 V CB 1.540 33.504 31.823 0.236 0.000 0.991 105 V HN 0.725 nan 8.190 nan 0.000 0.434 106 L N 5.002 126.379 121.223 0.257 0.000 2.313 106 L HA 0.658 4.999 4.340 0.001 0.000 0.283 106 L C 0.038 176.990 176.870 0.137 0.000 1.013 106 L CA -0.651 54.306 54.840 0.196 0.000 0.816 106 L CB 1.419 43.596 42.059 0.197 0.000 1.236 106 L HN 0.430 nan 8.230 nan 0.000 0.419 107 R N 3.932 124.448 120.500 0.027 0.000 2.229 107 R HA 0.516 4.857 4.340 0.001 0.000 0.328 107 R C -0.856 175.385 176.300 -0.097 0.000 1.009 107 R CA -0.540 55.421 56.100 -0.231 0.000 0.864 107 R CB 0.766 30.951 30.300 -0.190 0.000 1.085 107 R HN 0.617 nan 8.270 nan 0.000 0.453 108 L N 4.195 125.392 121.223 -0.042 0.000 2.418 108 L HA 0.210 4.551 4.340 0.001 0.000 0.265 108 L C 1.892 178.860 176.870 0.165 0.000 1.143 108 L CA -0.142 54.739 54.840 0.068 0.000 0.809 108 L CB 0.833 42.903 42.059 0.019 0.000 1.124 108 L HN 0.576 nan 8.230 nan 0.000 0.456 109 K N 0.594 121.070 120.400 0.127 0.000 2.057 109 K HA -0.063 4.258 4.320 0.001 0.000 0.206 109 K C 0.533 177.277 176.600 0.240 0.000 1.050 109 K CA 1.249 57.610 56.287 0.124 0.000 0.935 109 K CB 0.215 32.751 32.500 0.060 0.000 0.715 109 K HN 0.821 nan 8.250 nan 0.000 0.439 110 T N 0.148 114.840 114.554 0.230 0.000 2.887 110 T HA 0.443 4.793 4.350 0.001 0.000 0.288 110 T C -2.810 171.853 174.700 -0.061 0.000 1.021 110 T CA -2.364 59.839 62.100 0.172 0.000 1.000 110 T CB 2.033 70.961 68.868 0.100 0.000 1.034 110 T HN -0.061 nan 8.240 nan 0.000 0.467 111 P HA 0.327 nan 4.420 nan 0.000 0.271 111 P C -0.437 176.605 177.300 -0.430 0.000 1.218 111 P CA -0.528 62.005 63.100 -0.945 0.000 0.780 111 P CB 0.784 31.834 31.700 -1.082 0.000 0.901 112 I N 2.001 122.254 120.570 -0.529 0.000 2.428 112 I HA 0.143 4.314 4.170 0.001 0.000 0.289 112 I C 1.075 176.928 176.117 -0.439 0.000 1.019 112 I CA -0.034 61.053 61.300 -0.356 0.000 1.351 112 I CB 0.950 38.794 38.000 -0.259 0.000 1.412 112 I HN 0.357 nan 8.210 nan 0.000 0.513 113 T N 3.318 117.724 114.554 -0.247 0.000 2.749 113 T HA 0.489 4.839 4.350 0.001 0.000 0.287 113 T C -0.266 174.346 174.700 -0.147 0.000 0.970 113 T CA -0.686 61.225 62.100 -0.316 0.000 0.980 113 T CB 0.447 69.218 68.868 -0.161 0.000 0.924 113 T HN 0.064 nan 8.240 nan 0.000 0.456 114 F N 3.102 123.040 119.950 -0.020 0.000 2.450 114 F HA 0.616 5.143 4.527 0.001 0.000 0.339 114 F C 1.403 177.197 175.800 -0.010 0.000 1.146 114 F CA -0.820 57.173 58.000 -0.010 0.000 1.267 114 F CB 0.414 39.414 39.000 0.001 0.000 1.178 114 F HN 0.889 nan 8.300 nan 0.000 0.585 115 R N 0.738 121.354 120.500 0.193 0.000 2.944 115 R HA 0.501 4.842 4.340 0.001 0.000 0.270 115 R C -1.316 175.010 176.300 0.044 0.000 0.989 115 R CA -1.242 54.911 56.100 0.090 0.000 0.853 115 R CB 0.585 30.920 30.300 0.058 0.000 1.430 115 R HN 0.377 nan 8.270 nan 0.000 0.450 116 M N 2.731 122.340 119.600 0.014 0.000 2.290 116 M HA 0.117 4.597 4.480 0.001 0.000 0.356 116 M C -0.252 176.028 176.300 -0.033 0.000 1.448 116 M CA 1.036 56.325 55.300 -0.019 0.000 0.993 116 M CB -0.536 32.054 32.600 -0.017 0.000 1.934 116 M HN 0.713 nan 8.290 nan 0.000 0.461 117 N N 1.902 120.552 118.700 -0.082 0.000 2.878 117 N HA -0.144 4.596 4.740 0.001 0.000 0.247 117 N C -1.309 174.145 175.510 -0.094 0.000 1.021 117 N CA 1.022 54.002 53.050 -0.118 0.000 0.873 117 N CB -1.390 37.049 38.487 -0.080 0.000 1.128 117 N HN 0.484 nan 8.380 nan 0.000 0.571 118 V N -0.122 119.766 119.914 -0.044 0.000 2.501 118 V HA 0.822 4.943 4.120 0.001 0.000 0.277 118 V C -0.145 175.966 176.094 0.028 0.000 1.004 118 V CA -0.254 62.065 62.300 0.032 0.000 0.862 118 V CB 1.609 33.507 31.823 0.125 0.000 1.035 118 V HN 0.378 nan 8.190 nan 0.000 0.448 119 A N 6.603 129.348 122.820 -0.124 0.000 2.604 119 A HA 1.018 5.339 4.320 0.001 0.000 0.295 119 A C -3.283 174.154 177.584 -0.245 0.000 1.067 119 A CA -1.367 50.446 52.037 -0.373 0.000 0.683 119 A CB 2.605 21.481 19.000 -0.205 0.000 1.281 119 A HN 0.441 nan 8.150 nan 0.000 0.407 120 P HA 0.540 nan 4.420 nan 0.000 0.282 120 P C -0.276 177.061 177.300 0.062 0.000 1.259 120 P CA -0.064 62.970 63.100 -0.110 0.000 0.826 120 P CB 1.678 33.251 31.700 -0.212 0.000 1.064 121 A N 1.669 124.494 122.820 0.008 0.000 2.293 121 A HA 0.443 4.764 4.320 0.001 0.000 0.302 121 A C 0.075 177.529 177.584 -0.216 0.000 1.119 121 A CA -0.423 51.395 52.037 -0.365 0.000 0.823 121 A CB -0.026 18.604 19.000 -0.617 0.000 1.097 121 A HN 0.629 nan 8.150 nan 0.000 0.491 122 C N 1.471 120.593 119.300 -0.296 0.000 2.536 122 C HA 0.495 4.956 4.460 0.001 0.000 0.396 122 C C 0.833 175.877 174.990 0.089 0.000 1.279 122 C CA -0.359 58.579 59.018 -0.134 0.000 2.148 122 C CB -0.909 26.623 27.740 -0.347 0.000 2.584 122 C HN 0.740 nan 8.230 nan 0.000 0.579 123 L N 1.678 122.995 121.223 0.157 0.000 2.472 123 L HA 0.453 4.794 4.340 0.001 0.000 0.256 123 L C 0.399 177.448 176.870 0.297 0.000 1.111 123 L CA -0.283 54.680 54.840 0.205 0.000 0.800 123 L CB 0.502 42.648 42.059 0.146 0.000 1.286 123 L HN 0.660 nan 8.230 nan 0.000 0.479 124 E N -0.462 119.817 120.200 0.131 0.000 2.227 124 E HA 0.247 4.598 4.350 0.001 0.000 0.268 124 E C 0.089 176.736 176.600 0.078 0.000 0.907 124 E CA -0.639 55.814 56.400 0.088 0.000 0.786 124 E CB 2.359 32.092 29.700 0.055 0.000 1.191 124 E HN 0.357 nan 8.360 nan 0.000 0.411 125 R N 2.042 122.566 120.500 0.040 0.000 2.094 125 R HA -0.225 4.116 4.340 0.001 0.000 0.239 125 R C 0.788 177.062 176.300 -0.044 0.000 1.137 125 R CA 2.251 58.347 56.100 -0.006 0.000 0.943 125 R CB -0.023 30.270 30.300 -0.011 0.000 0.850 125 R HN 0.550 nan 8.270 nan 0.000 0.433 126 D N -0.611 119.778 120.400 -0.018 0.000 2.104 126 D HA -0.202 4.439 4.640 0.001 0.000 0.194 126 D C 1.398 177.658 176.300 -0.066 0.000 0.994 126 D CA 1.274 55.249 54.000 -0.041 0.000 0.830 126 D CB -0.545 40.248 40.800 -0.012 0.000 0.959 126 D HN 0.411 nan 8.370 nan 0.000 0.452 127 W N 1.826 123.015 121.300 -0.186 0.000 2.381 127 W HA -0.062 4.598 4.660 0.001 0.000 0.301 127 W C 2.337 178.670 176.519 -0.310 0.000 1.205 127 W CA 2.138 59.331 57.345 -0.255 0.000 1.285 127 W CB -0.397 28.894 29.460 -0.283 0.000 1.133 127 W HN -0.034 nan 8.180 nan 0.000 0.521 128 A N 0.329 122.937 122.820 -0.354 0.000 1.902 128 A HA -0.239 4.082 4.320 0.001 0.000 0.217 128 A C 1.834 179.104 177.584 -0.524 0.000 1.181 128 A CA 2.038 53.760 52.037 -0.526 0.000 0.623 128 A CB -0.832 18.034 19.000 -0.223 0.000 0.818 128 A HN 0.491 nan 8.150 nan 0.000 0.443 129 E N 0.311 120.287 120.200 -0.373 0.000 2.107 129 E HA -0.077 4.274 4.350 0.001 0.000 0.191 129 E C 1.491 177.856 176.600 -0.392 0.000 0.982 129 E CA 1.045 57.229 56.400 -0.360 0.000 0.809 129 E CB -0.141 29.408 29.700 -0.253 0.000 0.756 129 E HN 0.696 nan 8.360 nan 0.000 0.459 130 S N 0.445 115.915 115.700 -0.383 0.000 2.859 130 S HA 0.112 4.583 4.470 0.001 0.000 0.245 130 S C 1.010 175.347 174.600 -0.439 0.000 1.008 130 S CA -0.094 57.898 58.200 -0.347 0.000 1.089 130 S CB -0.460 62.590 63.200 -0.249 0.000 0.798 130 S HN 0.239 nan 8.310 nan 0.000 0.477 131 M N -0.078 119.118 119.600 -0.674 0.000 2.783 131 M HA -0.257 4.224 4.480 0.001 0.000 0.145 131 M C 1.259 176.955 176.300 -1.007 0.000 0.697 131 M CA 1.793 56.453 55.300 -1.065 0.000 0.539 131 M CB -2.389 29.684 32.600 -0.879 0.000 1.989 131 M HN 0.769 nan 8.290 nan 0.000 0.302 132 T N -3.154 111.039 114.554 -0.602 0.000 3.069 132 T HA 0.200 4.550 4.350 0.001 0.000 0.252 132 T C 0.680 175.231 174.700 -0.249 0.000 1.053 132 T CA -0.227 61.636 62.100 -0.396 0.000 0.964 132 T CB 0.316 69.003 68.868 -0.303 0.000 1.005 132 T HN 0.250 nan 8.240 nan 0.000 0.532 133 Q N 1.369 121.037 119.800 -0.221 0.000 2.382 133 Q HA 0.330 4.671 4.340 0.001 0.000 0.229 133 Q C 1.103 177.153 176.000 0.084 0.000 1.006 133 Q CA -0.351 55.438 55.803 -0.023 0.000 0.916 133 Q CB 0.908 29.683 28.738 0.061 0.000 1.235 133 Q HN 0.072 nan 8.270 nan 0.000 0.512 134 K N 0.305 120.759 120.400 0.091 0.000 2.025 134 K HA -0.036 4.285 4.320 0.001 0.000 0.207 134 K C 1.156 177.858 176.600 0.169 0.000 1.049 134 K CA 1.277 57.628 56.287 0.107 0.000 0.933 134 K CB -0.240 32.291 32.500 0.052 0.000 0.714 134 K HN 0.877 nan 8.250 nan 0.000 0.438 135 T N -2.981 111.652 114.554 0.132 0.000 2.864 135 T HA 0.715 5.065 4.350 0.001 0.000 0.289 135 T C 0.143 174.812 174.700 -0.050 0.000 1.082 135 T CA -0.716 61.386 62.100 0.004 0.000 1.009 135 T CB 2.361 71.213 68.868 -0.027 0.000 1.234 135 T HN 0.138 nan 8.240 nan 0.000 0.526 136 G N -0.217 108.418 108.800 -0.275 0.000 2.818 136 G HA2 0.690 4.650 3.960 0.001 0.000 0.286 136 G HA3 0.690 4.650 3.960 0.001 0.000 0.286 136 G C -1.568 173.106 174.900 -0.376 0.000 1.364 136 G CA -0.948 43.912 45.100 -0.401 0.000 0.938 136 G HN 0.751 nan 8.290 nan 0.000 0.490 137 I N 0.682 121.011 120.570 -0.402 0.000 2.498 137 I HA 0.469 4.640 4.170 0.001 0.000 0.290 137 I C -0.504 175.479 176.117 -0.224 0.000 1.032 137 I CA -0.874 60.314 61.300 -0.188 0.000 1.073 137 I CB 1.178 39.199 38.000 0.035 0.000 1.251 137 I HN 0.307 nan 8.210 nan 0.000 0.426 138 V N 6.273 126.122 119.914 -0.107 0.000 2.715 138 V HA 0.869 4.990 4.120 0.001 0.000 0.310 138 V C -0.271 175.847 176.094 0.041 0.000 1.054 138 V CA -0.067 62.245 62.300 0.021 0.000 0.928 138 V CB 2.127 34.040 31.823 0.149 0.000 1.007 138 V HN 0.993 nan 8.190 nan 0.000 0.437 139 S N 3.588 119.327 115.700 0.064 0.000 2.607 139 S HA 1.036 5.507 4.470 0.001 0.000 0.273 139 S C -0.406 174.187 174.600 -0.013 0.000 1.148 139 S CA -0.122 58.077 58.200 -0.002 0.000 0.833 139 S CB 1.677 64.860 63.200 -0.028 0.000 1.130 139 S HN 2.182 nan 8.310 nan 0.000 0.470 140 G N -0.298 108.434 108.800 -0.113 0.000 2.320 140 G HA2 0.427 4.388 3.960 0.001 0.000 0.297 140 G HA3 0.427 4.388 3.960 0.001 0.000 0.297 140 G C -1.296 173.482 174.900 -0.203 0.000 1.344 140 G CA -0.828 44.216 45.100 -0.093 0.000 0.851 140 G HN 0.609 nan 8.290 nan 0.000 0.567 141 F N 1.661 121.603 119.950 -0.013 0.000 2.668 141 F HA 0.414 4.942 4.527 0.001 0.000 0.297 141 F C 1.796 177.592 175.800 -0.006 0.000 1.124 141 F CA 0.245 58.237 58.000 -0.014 0.000 1.353 141 F CB 0.753 39.743 39.000 -0.016 0.000 0.992 141 F HN 0.665 nan 8.300 nan 0.000 0.524 142 G N 0.402 109.278 108.800 0.126 0.000 2.583 142 G HA2 0.195 4.156 3.960 0.001 0.000 0.275 142 G HA3 0.195 4.156 3.960 0.001 0.000 0.275 142 G C 0.080 175.013 174.900 0.056 0.000 1.342 142 G CA -0.757 44.397 45.100 0.088 0.000 1.030 142 G HN 0.164 nan 8.290 nan 0.000 0.520 143 R N -0.912 119.614 120.500 0.043 0.000 2.570 143 R HA 0.138 4.479 4.340 0.001 0.000 0.277 143 R C 1.568 177.843 176.300 -0.041 0.000 1.039 143 R CA 0.697 56.809 56.100 0.020 0.000 1.065 143 R CB 0.395 30.717 30.300 0.037 0.000 0.964 143 R HN 0.653 nan 8.270 nan 0.000 0.428 144 T N -1.562 112.927 114.554 -0.108 0.000 3.081 144 T HA 0.054 4.405 4.350 0.001 0.000 0.255 144 T C 0.462 174.796 174.700 -0.610 0.000 1.113 144 T CA 0.471 62.390 62.100 -0.302 0.000 1.082 144 T CB 0.089 68.767 68.868 -0.317 0.000 0.939 144 T HN 0.479 nan 8.240 nan 0.000 0.506 145 H N -0.090 118.995 119.070 0.025 0.000 2.996 145 H HA 0.374 4.931 4.556 0.001 0.000 0.368 145 H C 0.638 175.980 175.328 0.023 0.000 1.185 145 H CA -0.963 55.097 56.048 0.021 0.000 1.160 145 H CB 2.014 31.787 29.762 0.019 0.000 1.820 145 H HN 0.086 nan 8.280 nan 0.000 0.547 146 E N 1.628 121.911 120.200 0.138 0.000 2.114 146 E HA -0.162 4.189 4.350 0.001 0.000 0.199 146 E C -0.231 176.415 176.600 0.077 0.000 1.008 146 E CA 1.532 57.981 56.400 0.083 0.000 0.810 146 E CB 0.404 30.144 29.700 0.066 0.000 0.739 146 E HN 0.395 nan 8.360 nan 0.000 0.456 150 R N 0.392 120.944 120.500 0.087 0.000 2.598 150 R HA 0.451 4.792 4.340 0.001 0.000 0.279 150 R C 0.165 176.501 176.300 0.059 0.000 0.984 150 R CA -0.616 55.525 56.100 0.067 0.000 0.999 150 R CB 1.174 31.511 30.300 0.062 0.000 1.114 150 R HN 0.681 nan 8.270 nan 0.000 0.493 151 Q N 0.362 120.201 119.800 0.064 0.000 2.432 151 Q HA 0.031 4.372 4.340 0.001 0.000 0.264 151 Q C 0.010 176.059 176.000 0.082 0.000 1.035 151 Q CA 0.521 56.369 55.803 0.075 0.000 0.908 151 Q CB 0.747 29.538 28.738 0.088 0.000 1.280 151 Q HN 0.384 nan 8.270 nan 0.000 0.455 152 S N -0.099 115.661 115.700 0.100 0.000 2.565 152 S HA 0.086 4.556 4.470 0.001 0.000 0.276 152 S C 0.902 175.625 174.600 0.206 0.000 1.326 152 S CA -0.257 58.008 58.200 0.109 0.000 1.045 152 S CB 0.626 63.860 63.200 0.057 0.000 0.918 152 S HN 0.726 nan 8.310 nan 0.000 0.505 153 T N 2.026 116.677 114.554 0.162 0.000 3.060 153 T HA 0.329 4.680 4.350 0.001 0.000 0.249 153 T C 0.466 175.325 174.700 0.265 0.000 1.079 153 T CA -0.161 62.049 62.100 0.183 0.000 1.013 153 T CB 0.074 68.998 68.868 0.093 0.000 0.975 153 T HN 0.290 nan 8.240 nan 0.000 0.518 154 R N 1.173 121.784 120.500 0.186 0.000 2.562 154 R HA 0.535 4.875 4.340 0.001 0.000 0.298 154 R C -0.926 175.260 176.300 -0.190 0.000 0.961 154 R CA -1.420 54.721 56.100 0.068 0.000 0.881 154 R CB 1.612 31.914 30.300 0.003 0.000 1.159 154 R HN 0.238 nan 8.270 nan 0.000 0.450 155 L N 2.861 123.799 121.223 -0.474 0.000 2.410 155 L HA 0.215 4.556 4.340 0.001 0.000 0.273 155 L C -0.292 176.324 176.870 -0.424 0.000 1.152 155 L CA 0.875 55.179 54.840 -0.893 0.000 0.855 155 L CB 0.213 41.748 42.059 -0.874 0.000 1.129 155 L HN 0.419 nan 8.230 nan 0.000 0.463 156 K N 6.389 126.570 120.400 -0.365 0.000 2.340 156 K HA 0.714 5.035 4.320 0.001 0.000 0.244 156 K C -0.790 175.714 176.600 -0.159 0.000 0.973 156 K CA -0.815 55.351 56.287 -0.202 0.000 0.828 156 K CB 2.236 34.649 32.500 -0.144 0.000 1.226 156 K HN 0.762 nan 8.250 nan 0.000 0.437 157 M N 0.396 119.933 119.600 -0.104 0.000 2.658 157 M HA 0.711 5.192 4.480 0.001 0.000 0.295 157 M C -1.795 174.481 176.300 -0.039 0.000 1.248 157 M CA -1.230 54.031 55.300 -0.065 0.000 0.843 157 M CB 2.022 34.585 32.600 -0.062 0.000 1.749 157 M HN 0.479 nan 8.290 nan 0.000 0.464 158 L N 0.993 122.203 121.223 -0.021 0.000 2.588 158 L HA 0.468 4.809 4.340 0.001 0.000 0.263 158 L C -1.423 175.434 176.870 -0.022 0.000 0.935 158 L CA -0.000 54.832 54.840 -0.013 0.000 0.891 158 L CB 2.405 44.464 42.059 0.000 0.000 1.318 158 L HN 0.976 nan 8.230 nan 0.000 0.409 159 E N 3.615 123.804 120.200 -0.018 0.000 2.223 159 E HA 0.544 4.895 4.350 0.001 0.000 0.282 159 E C -1.091 175.484 176.600 -0.042 0.000 1.046 159 E CA -0.534 55.844 56.400 -0.035 0.000 0.857 159 E CB 0.977 30.670 29.700 -0.011 0.000 1.055 159 E HN 0.556 nan 8.360 nan 0.000 0.409 160 V N 2.582 122.441 119.914 -0.092 0.000 2.487 160 V HA 0.560 4.680 4.120 0.001 0.000 0.298 160 V C -2.641 173.377 176.094 -0.126 0.000 1.028 160 V CA -2.775 59.482 62.300 -0.072 0.000 0.860 160 V CB 1.239 33.032 31.823 -0.048 0.000 0.991 160 V HN 0.586 nan 8.190 nan 0.000 0.427 161 P HA 0.327 nan 4.420 nan 0.000 0.275 161 P C -0.916 176.331 177.300 -0.088 0.000 1.228 161 P CA -0.011 63.058 63.100 -0.052 0.000 0.786 161 P CB 0.243 31.949 31.700 0.010 0.000 0.927 162 Y N 0.523 120.819 120.300 -0.006 0.000 2.457 162 Y HA 0.205 4.756 4.550 0.001 0.000 0.341 162 Y C 0.803 176.652 175.900 -0.085 0.000 1.240 162 Y CA 0.585 58.668 58.100 -0.029 0.000 1.437 162 Y CB 0.345 38.755 38.460 -0.084 0.000 1.328 162 Y HN 0.048 nan 8.280 nan 0.000 0.588 163 V N 2.814 122.753 119.914 0.041 0.000 2.495 163 V HA 0.125 4.246 4.120 0.001 0.000 0.298 163 V C -0.540 175.499 176.094 -0.091 0.000 1.031 163 V CA -1.319 60.885 62.300 -0.159 0.000 0.871 163 V CB 1.760 33.253 31.823 -0.549 0.000 0.988 163 V HN 0.776 nan 8.190 nan 0.000 0.432 164 D N 3.203 123.547 120.400 -0.092 0.000 2.525 164 D HA -0.033 4.608 4.640 0.001 0.000 0.235 164 D C 1.310 177.579 176.300 -0.052 0.000 1.137 164 D CA 0.375 54.339 54.000 -0.060 0.000 0.868 164 D CB 0.735 41.508 40.800 -0.044 0.000 1.180 164 D HN 0.521 nan 8.370 nan 0.000 0.465 165 R N 3.119 123.600 120.500 -0.032 0.000 2.103 165 R HA -0.242 4.099 4.340 0.001 0.000 0.242 165 R C 1.909 178.212 176.300 0.005 0.000 1.142 165 R CA 1.756 57.850 56.100 -0.009 0.000 0.960 165 R CB -0.258 30.034 30.300 -0.013 0.000 0.858 165 R HN 0.679 nan 8.270 nan 0.000 0.439 166 N N -0.288 118.413 118.700 0.002 0.000 2.106 166 N HA -0.117 4.624 4.740 0.001 0.000 0.188 166 N C 1.339 176.869 175.510 0.034 0.000 1.029 166 N CA 1.836 54.895 53.050 0.016 0.000 0.848 166 N CB -0.062 38.431 38.487 0.010 0.000 1.007 166 N HN 0.138 nan 8.380 nan 0.000 0.423 167 S N 0.287 116.003 115.700 0.027 0.000 2.399 167 S HA -0.126 4.344 4.470 0.001 0.000 0.231 167 S C 2.236 176.902 174.600 0.110 0.000 1.022 167 S CA 0.938 59.178 58.200 0.067 0.000 0.983 167 S CB -0.669 62.555 63.200 0.041 0.000 0.803 167 S HN 0.573 nan 8.310 nan 0.000 0.480 168 c N 2.244 120.865 118.600 0.034 0.000 2.436 168 c HA -0.083 4.488 4.570 0.001 0.000 0.277 168 c C 2.482 176.646 174.090 0.122 0.000 1.241 168 c CA 1.041 57.408 56.329 0.063 0.000 1.721 168 c CB -1.091 41.424 42.510 0.008 0.000 2.043 168 c HN 0.548 nan 8.230 nan 0.000 0.472 169 K N 0.428 120.881 120.400 0.087 0.000 2.026 169 K HA -0.092 4.228 4.320 0.001 0.000 0.208 169 K C 1.881 178.535 176.600 0.090 0.000 1.048 169 K CA 1.535 57.875 56.287 0.088 0.000 0.929 169 K CB -0.358 32.179 32.500 0.062 0.000 0.713 169 K HN 0.523 nan 8.250 nan 0.000 0.439 170 L N 1.240 122.514 121.223 0.084 0.000 2.191 170 L HA -0.163 4.178 4.340 0.001 0.000 0.212 170 L C 2.555 179.473 176.870 0.080 0.000 1.103 170 L CA 1.268 56.151 54.840 0.072 0.000 0.769 170 L CB -0.681 41.416 42.059 0.063 0.000 0.908 170 L HN 0.310 nan 8.230 nan 0.000 0.438 171 S N -2.099 113.677 115.700 0.126 0.000 2.436 171 S HA -0.040 4.431 4.470 0.001 0.000 0.228 171 S C 1.211 175.859 174.600 0.080 0.000 1.014 171 S CA 0.048 58.307 58.200 0.098 0.000 0.950 171 S CB -0.023 63.270 63.200 0.156 0.000 0.784 171 S HN 0.255 nan 8.310 nan 0.000 0.504 172 S N 0.425 116.198 115.700 0.122 0.000 2.586 172 S HA 0.493 4.964 4.470 0.001 0.000 0.274 172 S C 0.691 175.345 174.600 0.091 0.000 1.281 172 S CA -0.615 57.682 58.200 0.162 0.000 1.035 172 S CB 1.219 64.574 63.200 0.258 0.000 0.962 172 S HN 0.403 nan 8.310 nan 0.000 0.512 173 S N 2.405 118.140 115.700 0.058 0.000 2.535 173 S HA 0.314 4.784 4.470 0.001 0.000 0.214 173 S C -0.432 173.870 174.600 -0.497 0.000 0.980 173 S CA -0.023 58.041 58.200 -0.226 0.000 0.907 173 S CB -0.065 62.932 63.200 -0.337 0.000 0.790 173 S HN 0.610 nan 8.310 nan 0.000 0.510 174 F N 0.552 120.559 119.950 0.095 0.000 2.575 174 F HA 0.543 5.068 4.527 -0.003 0.000 0.330 174 F C 0.084 175.949 175.800 0.109 0.000 1.056 174 F CA -1.510 56.510 58.000 0.033 0.000 0.964 174 F CB 0.623 39.548 39.000 -0.125 0.000 1.258 174 F HN -0.154 nan 8.300 nan 0.000 0.484 175 I N 3.516 124.231 120.570 0.241 0.000 2.618 175 I HA 0.034 4.204 4.170 0.001 0.000 0.284 175 I C -0.466 175.814 176.117 0.273 0.000 1.146 175 I CA 0.223 61.635 61.300 0.187 0.000 1.425 175 I CB 0.131 38.200 38.000 0.114 0.000 1.383 175 I HN 0.163 nan 8.210 nan 0.000 0.562 176 I N 6.240 126.946 120.570 0.226 0.000 2.328 176 I HA 0.189 4.360 4.170 0.001 0.000 0.287 176 I C 0.736 176.938 176.117 0.141 0.000 1.012 176 I CA -0.294 61.140 61.300 0.224 0.000 1.195 176 I CB 0.812 38.912 38.000 0.166 0.000 1.350 176 I HN 0.610 nan 8.210 nan 0.000 0.464 177 T N 2.468 117.101 114.554 0.132 0.000 2.824 177 T HA 0.254 4.604 4.350 0.001 0.000 0.277 177 T C 0.841 175.562 174.700 0.034 0.000 0.975 177 T CA -0.471 61.667 62.100 0.064 0.000 0.966 177 T CB 1.126 70.014 68.868 0.034 0.000 1.054 177 T HN 0.550 nan 8.240 nan 0.000 0.533 178 Q N 0.108 119.901 119.800 -0.011 0.000 2.488 178 Q HA 0.041 4.382 4.340 0.001 0.000 0.211 178 Q C 0.777 176.737 176.000 -0.068 0.000 0.967 178 Q CA 0.394 56.177 55.803 -0.034 0.000 0.926 178 Q CB -0.081 28.626 28.738 -0.053 0.000 0.992 178 Q HN 0.499 nan 8.270 nan 0.000 0.506 179 N N -0.061 118.586 118.700 -0.089 0.000 2.295 179 N HA 0.193 4.934 4.740 0.001 0.000 0.221 179 N C -0.417 175.145 175.510 0.086 0.000 1.129 179 N CA 0.415 53.419 53.050 -0.076 0.000 0.836 179 N CB 0.537 38.892 38.487 -0.219 0.000 1.040 179 N HN 0.218 nan 8.380 nan 0.000 0.494 180 M N -0.015 119.648 119.600 0.105 0.000 2.575 180 M HA 0.476 4.957 4.480 0.001 0.000 0.284 180 M C -1.408 175.012 176.300 0.200 0.000 1.253 180 M CA -1.006 54.364 55.300 0.117 0.000 0.861 180 M CB 2.679 35.335 32.600 0.093 0.000 1.733 180 M HN -0.036 nan 8.290 nan 0.000 0.462 181 F N -1.384 118.578 119.950 0.021 0.000 2.645 181 F HA 0.844 5.372 4.527 0.002 0.000 0.310 181 F C -1.532 174.279 175.800 0.019 0.000 1.102 181 F CA -1.122 56.881 58.000 0.005 0.000 0.952 181 F CB 0.913 39.916 39.000 0.006 0.000 1.326 181 F HN 0.506 nan 8.300 nan 0.000 0.456 182 c N 2.167 120.861 118.600 0.156 0.000 2.366 182 c HA 0.975 5.545 4.570 0.001 0.000 0.345 182 c C 0.072 174.216 174.090 0.091 0.000 1.209 182 c CA 0.071 56.419 56.329 0.032 0.000 2.050 182 c CB 0.581 43.026 42.510 -0.107 0.000 2.359 182 c HN 1.085 nan 8.230 nan 0.000 0.527 183 A N 2.056 124.943 122.820 0.112 0.000 2.547 183 A HA 0.953 5.273 4.320 0.001 0.000 0.297 183 A C -0.147 177.535 177.584 0.163 0.000 1.056 183 A CA 0.410 52.476 52.037 0.047 0.000 0.688 183 A CB 1.199 20.111 19.000 -0.148 0.000 1.282 183 A HN 2.063 nan 8.150 nan 0.000 0.400 184 G N 0.010 108.879 108.800 0.115 0.000 2.233 184 G HA2 0.468 4.429 3.960 0.001 0.000 0.162 184 G HA3 0.468 4.429 3.960 0.001 0.000 0.162 184 G C 1.076 176.118 174.900 0.236 0.000 1.327 184 G CA 1.144 46.362 45.100 0.197 0.000 1.187 184 G HN 2.561 nan 8.290 nan 0.000 0.479 185 T N -0.552 114.015 114.554 0.021 0.000 5.951 185 T HA -0.422 3.928 4.350 0.001 0.000 0.211 185 T C 1.194 175.902 174.700 0.013 0.000 1.678 185 T CA 2.526 64.633 62.100 0.012 0.000 1.334 185 T CB -1.762 67.121 68.868 0.025 0.000 1.503 185 T HN 1.310 nan 8.240 nan 0.000 0.582 186 K N 2.556 122.972 120.400 0.028 0.000 2.547 186 K HA -0.032 4.289 4.320 0.001 0.000 0.275 186 K C 0.310 176.925 176.600 0.026 0.000 1.001 186 K CA 0.655 56.959 56.287 0.028 0.000 1.111 186 K CB 0.013 32.534 32.500 0.035 0.000 0.832 186 K HN 0.493 nan 8.250 nan 0.000 0.485 187 Q N 2.859 122.675 119.800 0.027 0.000 3.170 187 Q HA 0.058 4.399 4.340 0.001 0.000 0.346 187 Q C -0.932 175.089 176.000 0.036 0.000 1.333 187 Q CA 0.464 56.286 55.803 0.031 0.000 0.958 187 Q CB 0.175 28.935 28.738 0.037 0.000 1.600 187 Q HN 0.326 nan 8.270 nan 0.000 0.482 188 E N 0.359 120.579 120.200 0.034 0.000 2.210 188 E HA 0.521 4.872 4.350 0.001 0.000 0.266 188 E C -1.106 175.519 176.600 0.041 0.000 0.883 188 E CA -0.612 55.807 56.400 0.031 0.000 0.761 188 E CB 1.800 31.518 29.700 0.030 0.000 1.156 188 E HN 0.084 nan 8.360 nan 0.000 0.412 189 D N 0.559 120.981 120.400 0.036 0.000 2.742 189 D HA 0.366 5.007 4.640 0.001 0.000 0.262 189 D C -1.367 174.960 176.300 0.045 0.000 1.240 189 D CA -0.382 53.650 54.000 0.054 0.000 0.752 189 D CB 1.266 42.090 40.800 0.040 0.000 1.290 189 D HN 0.443 nan 8.370 nan 0.000 0.420 190 A N 0.088 122.948 122.820 0.067 0.000 2.292 190 A HA 0.666 4.987 4.320 0.001 0.000 0.265 190 A C 0.247 177.839 177.584 0.014 0.000 1.133 190 A CA 0.146 52.212 52.037 0.048 0.000 0.807 190 A CB 0.328 19.362 19.000 0.056 0.000 1.102 190 A HN 0.804 nan 8.150 nan 0.000 0.502 191 c N -1.926 116.683 118.600 0.015 0.000 3.314 191 c HA 0.494 5.064 4.570 0.001 0.000 0.344 191 c C -0.384 173.730 174.090 0.040 0.000 1.461 191 c CA -0.519 55.822 56.329 0.020 0.000 1.249 191 c CB 0.681 43.200 42.510 0.016 0.000 1.632 191 c HN 1.054 nan 8.230 nan 0.000 0.452 192 Q N 0.587 120.418 119.800 0.052 0.000 2.283 192 Q HA 0.386 4.727 4.340 0.001 0.000 0.301 192 Q C 1.124 177.175 176.000 0.084 0.000 1.063 192 Q CA 1.946 57.795 55.803 0.077 0.000 0.952 192 Q CB 0.263 29.045 28.738 0.073 0.000 1.166 192 Q HN 1.692 nan 8.270 nan 0.000 0.381 193 G N 3.805 112.667 108.800 0.104 0.000 2.279 193 G HA2 -0.218 3.743 3.960 0.001 0.000 0.223 193 G HA3 -0.218 3.743 3.960 0.001 0.000 0.223 193 G C 0.448 175.397 174.900 0.080 0.000 1.015 193 G CA 0.206 45.366 45.100 0.099 0.000 0.621 193 G HN 0.730 nan 8.290 nan 0.000 0.506 194 D N 1.416 121.860 120.400 0.074 0.000 2.323 194 D HA 0.171 4.812 4.640 0.001 0.000 0.209 194 D C 1.430 177.762 176.300 0.054 0.000 0.973 194 D CA 0.893 54.932 54.000 0.064 0.000 0.874 194 D CB -0.012 40.821 40.800 0.055 0.000 0.930 194 D HN 0.427 nan 8.370 nan 0.000 0.521 195 S N -0.448 115.293 115.700 0.067 0.000 2.558 195 S HA 0.288 4.759 4.470 0.001 0.000 0.293 195 S C 1.599 176.177 174.600 -0.037 0.000 1.292 195 S CA 0.626 58.867 58.200 0.069 0.000 1.063 195 S CB 0.943 64.268 63.200 0.208 0.000 0.831 195 S HN 0.449 nan 8.310 nan 0.000 0.499 196 G N 1.874 110.645 108.800 -0.048 0.000 2.205 196 G HA2 -0.192 3.768 3.960 0.001 0.000 0.261 196 G HA3 -0.192 3.768 3.960 0.001 0.000 0.261 196 G C 0.433 175.336 174.900 0.004 0.000 0.980 196 G CA -0.003 45.049 45.100 -0.080 0.000 0.632 196 G HN 1.139 nan 8.290 nan 0.000 0.533 197 G N 0.426 109.254 108.800 0.047 0.000 2.621 197 G HA2 0.633 4.594 3.960 0.001 0.000 0.271 197 G HA3 0.633 4.594 3.960 0.001 0.000 0.271 197 G C -2.076 172.919 174.900 0.159 0.000 1.236 197 G CA -0.392 44.766 45.100 0.097 0.000 0.958 197 G HN 0.308 nan 8.290 nan 0.000 0.512 198 P HA 0.164 nan 4.420 nan 0.000 0.282 198 P C -1.022 176.426 177.300 0.247 0.000 1.249 198 P CA -0.085 63.145 63.100 0.217 0.000 0.806 198 P CB 1.217 33.066 31.700 0.249 0.000 0.984 199 H N 2.653 121.809 119.070 0.142 0.000 2.906 199 H HA 0.436 4.993 4.556 0.001 0.000 0.324 199 H C -1.346 174.029 175.328 0.077 0.000 0.973 199 H CA -0.681 55.413 56.048 0.077 0.000 1.321 199 H CB 1.266 31.026 29.762 -0.004 0.000 1.535 199 H HN 0.207 nan 8.280 nan 0.000 0.518 200 V N 2.688 122.562 119.914 -0.065 0.000 2.960 200 V HA 0.719 4.839 4.120 0.001 0.000 0.315 200 V C -0.285 175.817 176.094 0.014 0.000 1.087 200 V CA -0.736 61.576 62.300 0.020 0.000 0.982 200 V CB 1.881 33.662 31.823 -0.070 0.000 1.039 200 V HN 0.717 nan 8.190 nan 0.000 0.437 201 T N 2.906 117.542 114.554 0.137 0.000 2.812 201 T HA 0.512 4.862 4.350 0.001 0.000 0.282 201 T C -0.381 174.395 174.700 0.127 0.000 0.990 201 T CA -0.440 61.743 62.100 0.138 0.000 0.960 201 T CB 1.372 70.358 68.868 0.195 0.000 0.948 201 T HN 0.909 nan 8.240 nan 0.000 0.438 202 R N 2.616 123.093 120.500 -0.039 0.000 2.357 202 R HA 0.538 4.879 4.340 0.001 0.000 0.296 202 R C -1.502 174.823 176.300 0.041 0.000 1.052 202 R CA -0.479 55.430 56.100 -0.318 0.000 0.988 202 R CB 0.462 30.350 30.300 -0.687 0.000 1.025 202 R HN 0.574 nan 8.270 nan 0.000 0.469 203 F N 4.649 124.611 119.950 0.020 0.000 2.612 203 F HA 0.263 4.791 4.527 0.001 0.000 0.332 203 F C -0.583 175.295 175.800 0.129 0.000 1.167 203 F CA -0.652 57.430 58.000 0.138 0.000 0.970 203 F CB 0.962 40.155 39.000 0.322 0.000 1.234 203 F HN 0.689 nan 8.300 nan 0.000 0.453 204 K N 5.795 125.917 120.400 -0.462 0.000 3.257 204 K HA -0.240 4.081 4.320 0.001 0.000 0.270 204 K C -0.399 176.138 176.600 -0.105 0.000 0.984 204 K CA 1.134 57.242 56.287 -0.299 0.000 0.739 204 K CB -1.057 31.266 32.500 -0.296 0.000 1.351 204 K HN 0.912 nan 8.250 nan 0.000 0.463 205 D N -2.371 117.954 120.400 -0.124 0.000 3.079 205 D HA -0.134 4.507 4.640 0.001 0.000 0.214 205 D C -0.364 175.908 176.300 -0.046 0.000 1.145 205 D CA 1.934 55.892 54.000 -0.071 0.000 0.958 205 D CB -1.074 39.726 40.800 -0.001 0.000 1.117 205 D HN 0.469 nan 8.370 nan 0.000 0.416 206 T N 0.248 114.748 114.554 -0.091 0.000 2.861 206 T HA 0.495 4.846 4.350 0.001 0.000 0.287 206 T C -0.427 174.087 174.700 -0.310 0.000 1.003 206 T CA -0.487 61.539 62.100 -0.123 0.000 0.977 206 T CB 1.379 70.170 68.868 -0.128 0.000 0.996 206 T HN -0.101 nan 8.240 nan 0.000 0.448 207 Y N 1.877 121.955 120.300 -0.371 0.000 2.335 207 Y HA 0.576 5.126 4.550 0.001 0.000 0.339 207 Y C -0.342 175.147 175.900 -0.685 0.000 0.987 207 Y CA -1.060 56.785 58.100 -0.425 0.000 1.140 207 Y CB 0.615 38.732 38.460 -0.571 0.000 1.173 207 Y HN 0.534 nan 8.280 nan 0.000 0.486 208 F N 1.573 121.505 119.950 -0.030 0.000 2.480 208 F HA 0.514 5.042 4.527 0.001 0.000 0.329 208 F C -0.203 175.575 175.800 -0.038 0.000 1.091 208 F CA -1.365 56.624 58.000 -0.018 0.000 0.972 208 F CB 1.170 40.228 39.000 0.096 0.000 1.150 208 F HN 0.050 nan 8.300 nan 0.000 0.467 209 V N 1.947 121.938 119.914 0.129 0.000 2.521 209 V HA 0.126 4.246 4.120 0.001 0.000 0.286 209 V C 0.622 176.841 176.094 0.209 0.000 1.034 209 V CA 0.531 62.904 62.300 0.121 0.000 1.045 209 V CB 0.531 32.421 31.823 0.112 0.000 0.974 209 V HN 1.042 nan 8.190 nan 0.000 0.480 210 T N 0.328 115.046 114.554 0.273 0.000 2.986 210 T HA 0.500 4.851 4.350 0.001 0.000 0.264 210 T C 0.544 175.465 174.700 0.367 0.000 0.964 210 T CA 0.376 62.643 62.100 0.279 0.000 0.895 210 T CB 0.779 69.825 68.868 0.295 0.000 1.163 210 T HN 1.033 nan 8.240 nan 0.000 0.517 211 G N 0.576 109.616 108.800 0.400 0.000 2.559 211 G HA2 0.644 4.604 3.960 0.001 0.000 0.291 211 G HA3 0.644 4.604 3.960 0.001 0.000 0.291 211 G C -2.235 172.852 174.900 0.311 0.000 1.424 211 G CA -0.952 44.364 45.100 0.360 0.000 0.786 211 G HN 0.304 nan 8.290 nan 0.000 0.485 212 I N 0.465 121.191 120.570 0.258 0.000 2.499 212 I HA 0.294 4.465 4.170 0.001 0.000 0.288 212 I C -0.006 176.212 176.117 0.167 0.000 1.048 212 I CA -1.096 60.324 61.300 0.201 0.000 1.062 212 I CB 2.383 40.451 38.000 0.113 0.000 1.238 212 I HN 0.215 nan 8.210 nan 0.000 0.426 213 V N 4.958 124.963 119.914 0.151 0.000 2.475 213 V HA -0.047 4.074 4.120 0.001 0.000 0.292 213 V C 0.928 176.982 176.094 -0.067 0.000 1.003 213 V CA 0.811 63.058 62.300 -0.088 0.000 1.120 213 V CB 0.784 32.615 31.823 0.014 0.000 0.937 213 V HN 0.974 nan 8.190 nan 0.000 0.476 214 S N 5.276 120.863 115.700 -0.188 0.000 2.694 214 S HA 0.329 4.800 4.470 0.001 0.000 0.225 214 S C 0.112 174.916 174.600 0.340 0.000 1.012 214 S CA 0.169 58.466 58.200 0.162 0.000 0.896 214 S CB 0.419 63.724 63.200 0.175 0.000 0.838 214 S HN 0.888 nan 8.310 nan 0.000 0.604 215 W N -0.672 120.540 121.300 -0.146 0.000 2.826 215 W HA 0.593 5.258 4.660 0.009 0.000 0.410 215 W C -0.766 175.616 176.519 -0.227 0.000 1.128 215 W CA -0.524 56.701 57.345 -0.199 0.000 1.176 215 W CB 0.339 29.584 29.460 -0.359 0.000 1.475 215 W HN 0.515 nan 8.180 nan 0.000 0.588 216 G N 0.361 109.273 108.800 0.187 0.000 2.473 216 G HA2 0.334 4.294 3.960 0.001 0.000 0.298 216 G HA3 0.334 4.294 3.960 0.001 0.000 0.298 216 G C -1.919 173.073 174.900 0.154 0.000 1.575 216 G CA -0.967 44.142 45.100 0.015 0.000 0.846 216 G HN 0.409 nan 8.290 nan 0.000 0.585 217 E N 1.015 121.312 120.200 0.163 0.000 1.944 217 E HA 0.437 4.788 4.350 0.001 0.000 0.272 217 E C 1.008 177.652 176.600 0.073 0.000 1.195 217 E CA 0.795 57.290 56.400 0.159 0.000 0.926 217 E CB 0.725 30.562 29.700 0.230 0.000 1.051 217 E HN 1.459 nan 8.360 nan 0.000 0.404 221 A N 2.089 124.915 122.820 0.010 0.000 2.905 221 A HA -0.204 4.117 4.320 0.001 0.000 0.260 221 A C 1.008 178.590 177.584 -0.002 0.000 1.398 221 A CA 1.819 53.863 52.037 0.012 0.000 0.840 221 A CB -1.401 17.618 19.000 0.031 0.000 1.059 221 A HN 0.907 nan 8.150 nan 0.000 0.647 222 R N -0.998 119.490 120.500 -0.021 0.000 0.725 222 R HA 0.414 4.755 4.340 0.001 0.000 0.054 222 R C 2.035 178.293 176.300 -0.069 0.000 0.611 222 R CA 0.183 56.264 56.100 -0.032 0.000 2.152 222 R CB -0.655 29.629 30.300 -0.026 0.000 0.594 222 R HN 1.389 nan 8.270 nan 0.000 0.790 223 G N 1.285 109.975 108.800 -0.182 0.000 2.320 223 G HA2 -0.315 3.646 3.960 0.001 0.000 0.293 223 G HA3 -0.315 3.646 3.960 0.001 0.000 0.293 223 G C 0.100 174.768 174.900 -0.387 0.000 1.023 223 G CA 1.358 46.320 45.100 -0.230 0.000 0.692 223 G HN 0.189 nan 8.290 nan 0.000 0.540 224 K N -0.877 119.272 120.400 -0.418 0.000 2.267 224 K HA 0.675 4.996 4.320 0.001 0.000 0.246 224 K C -0.856 175.398 176.600 -0.577 0.000 0.954 224 K CA -0.714 55.331 56.287 -0.403 0.000 0.824 224 K CB 1.645 34.054 32.500 -0.151 0.000 1.167 224 K HN 0.132 nan 8.250 nan 0.000 0.431 225 Y N -1.316 118.962 120.300 -0.036 0.000 2.630 225 Y HA 0.495 5.045 4.550 0.001 0.000 0.337 225 Y C 0.904 176.727 175.900 -0.128 0.000 1.051 225 Y CA -1.061 57.011 58.100 -0.047 0.000 1.121 225 Y CB 1.447 39.888 38.460 -0.032 0.000 1.299 225 Y HN 0.672 nan 8.280 nan 0.000 0.498 226 G N 1.478 110.331 108.800 0.088 0.000 2.395 226 G HA2 0.543 4.504 3.960 0.001 0.000 0.283 226 G HA3 0.543 4.504 3.960 0.001 0.000 0.283 226 G C -0.962 173.735 174.900 -0.338 0.000 1.178 226 G CA -0.407 44.597 45.100 -0.160 0.000 0.837 226 G HN 0.324 nan 8.290 nan 0.000 0.518 227 I N 1.143 121.241 120.570 -0.787 0.000 2.412 227 I HA 0.422 4.592 4.170 0.001 0.000 0.296 227 I C -0.841 174.662 176.117 -1.023 0.000 0.987 227 I CA -1.249 59.516 61.300 -0.892 0.000 1.180 227 I CB 1.184 38.282 38.000 -1.503 0.000 1.340 227 I HN 0.360 nan 8.210 nan 0.000 0.455 228 Y N 2.123 122.013 120.300 -0.685 0.000 2.536 228 Y HA 0.380 4.931 4.550 0.002 0.000 0.347 228 Y C 0.671 176.274 175.900 -0.496 0.000 1.000 228 Y CA -0.898 56.801 58.100 -0.669 0.000 1.051 228 Y CB 1.662 39.373 38.460 -1.248 0.000 1.259 228 Y HN 0.409 nan 8.280 nan 0.000 0.468 229 T N 2.543 117.062 114.554 -0.058 0.000 2.834 229 T HA 0.072 4.423 4.350 0.001 0.000 0.298 229 T C 0.046 174.896 174.700 0.250 0.000 0.966 229 T CA -0.542 61.618 62.100 0.101 0.000 1.141 229 T CB 0.127 69.054 68.868 0.099 0.000 0.905 229 T HN 0.368 nan 8.240 nan 0.000 0.535 230 K N 4.032 124.649 120.400 0.361 0.000 2.228 230 K HA 0.147 4.468 4.320 0.001 0.000 0.284 230 K C 1.049 177.865 176.600 0.360 0.000 1.088 230 K CA -0.296 56.260 56.287 0.448 0.000 0.941 230 K CB -0.093 32.571 32.500 0.273 0.000 1.158 230 K HN 0.387 nan 8.250 nan 0.000 0.438 231 V N 2.915 123.050 119.914 0.367 0.000 2.469 231 V HA -0.276 3.845 4.120 0.001 0.000 0.251 231 V C 2.307 178.543 176.094 0.238 0.000 1.064 231 V CA 2.387 64.893 62.300 0.343 0.000 1.066 231 V CB -0.710 31.284 31.823 0.285 0.000 0.667 231 V HN 0.941 nan 8.190 nan 0.000 0.461 232 T N -1.128 113.492 114.554 0.110 0.000 2.849 232 T HA -0.143 4.208 4.350 0.001 0.000 0.270 232 T C 1.707 176.385 174.700 -0.036 0.000 1.066 232 T CA 1.363 63.477 62.100 0.023 0.000 1.130 232 T CB -0.409 68.421 68.868 -0.063 0.000 0.864 232 T HN 0.493 nan 8.240 nan 0.000 0.481 233 A N -0.020 122.710 122.820 -0.150 0.000 2.206 233 A HA 0.430 4.751 4.320 0.001 0.000 0.211 233 A C 1.156 178.414 177.584 -0.544 0.000 1.158 233 A CA 0.123 51.910 52.037 -0.415 0.000 0.761 233 A CB -0.563 18.025 19.000 -0.686 0.000 0.801 233 A HN 0.563 nan 8.150 nan 0.000 0.473 234 F N -1.326 118.694 119.950 0.117 0.000 2.735 234 F HA 0.333 4.861 4.527 0.001 0.000 0.308 234 F C 1.215 177.185 175.800 0.284 0.000 1.112 234 F CA -0.458 57.672 58.000 0.216 0.000 1.235 234 F CB -0.096 38.998 39.000 0.157 0.000 1.027 234 F HN 0.028 nan 8.300 nan 0.000 0.528 235 L N -0.061 121.338 121.223 0.294 0.000 2.046 235 L HA -0.209 4.131 4.340 0.001 0.000 0.208 235 L C 2.633 179.637 176.870 0.223 0.000 1.077 235 L CA 1.341 56.323 54.840 0.237 0.000 0.747 235 L CB -0.293 41.854 42.059 0.147 0.000 0.896 235 L HN 0.024 nan 8.230 nan 0.000 0.432 236 K N -0.483 120.048 120.400 0.217 0.000 2.103 236 K HA -0.223 4.098 4.320 0.001 0.000 0.204 236 K C 1.862 178.599 176.600 0.228 0.000 1.052 236 K CA 1.231 57.624 56.287 0.178 0.000 0.945 236 K CB -0.515 32.074 32.500 0.148 0.000 0.722 236 K HN 0.299 nan 8.250 nan 0.000 0.443 237 W N 0.718 122.128 121.300 0.183 0.000 2.358 237 W HA -0.091 4.570 4.660 0.002 0.000 0.303 237 W C 1.493 178.098 176.519 0.142 0.000 1.208 237 W CA 1.778 59.248 57.345 0.208 0.000 1.274 237 W CB -0.137 29.559 29.460 0.394 0.000 1.138 237 W HN 0.014 nan 8.180 nan 0.000 0.515 238 I N 0.414 121.228 120.570 0.406 0.000 2.179 238 I HA -0.314 3.857 4.170 0.001 0.000 0.242 238 I C 2.209 178.284 176.117 -0.070 0.000 1.088 238 I CA 2.099 63.503 61.300 0.173 0.000 1.357 238 I CB -0.827 37.340 38.000 0.280 0.000 1.051 238 I HN -0.009 nan 8.210 nan 0.000 0.409 239 D N 0.950 121.349 120.400 -0.001 0.000 2.106 239 D HA -0.222 4.419 4.640 0.001 0.000 0.191 239 D C 2.337 178.555 176.300 -0.135 0.000 0.997 239 D CA 1.710 55.677 54.000 -0.055 0.000 0.834 239 D CB 0.027 40.831 40.800 0.008 0.000 0.956 239 D HN 0.121 nan 8.370 nan 0.000 0.448 240 R N -0.087 120.329 120.500 -0.139 0.000 2.083 240 R HA -0.081 4.260 4.340 0.001 0.000 0.237 240 R C 2.594 178.726 176.300 -0.280 0.000 1.137 240 R CA 1.502 57.493 56.100 -0.182 0.000 0.951 240 R CB -0.428 29.768 30.300 -0.173 0.000 0.851 240 R HN 0.133 nan 8.270 nan 0.000 0.434 241 S N 0.954 116.390 115.700 -0.440 0.000 2.400 241 S HA -0.122 4.349 4.470 0.001 0.000 0.232 241 S C 1.804 176.168 174.600 -0.394 0.000 1.025 241 S CA 1.313 59.230 58.200 -0.470 0.000 0.993 241 S CB -0.085 62.710 63.200 -0.676 0.000 0.808 241 S HN 0.286 nan 8.310 nan 0.000 0.478 242 M N 0.424 119.716 119.600 -0.514 0.000 2.619 242 M HA 0.071 4.551 4.480 0.001 0.000 0.251 242 M C 1.076 177.157 176.300 -0.365 0.000 1.106 242 M CA 0.847 55.623 55.300 -0.874 0.000 1.086 242 M CB -0.112 32.018 32.600 -0.784 0.000 1.465 242 M HN 0.063 nan 8.290 nan 0.000 0.506 243 K N -0.399 119.884 120.400 -0.194 0.000 2.437 243 K HA 0.165 4.485 4.320 0.001 0.000 0.205 243 K C 0.580 177.156 176.600 -0.040 0.000 1.026 243 K CA -0.079 56.161 56.287 -0.078 0.000 1.153 243 K CB 0.243 32.700 32.500 -0.073 0.000 0.863 243 K HN 0.095 nan 8.250 nan 0.000 0.502 244 T N 0.000 114.544 114.554 -0.016 0.000 3.816 244 T HA 0.000 4.351 4.350 0.001 0.000 0.228 244 T CA 0.000 62.105 62.100 0.008 0.000 1.349 244 T CB 0.000 68.907 68.868 0.065 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658