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 2p3u_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH EKXGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMK 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 0.000 176.134 176.117 0.029 0.000 1.063 16 I CA 0.000 61.312 61.300 0.021 0.000 1.566 16 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 17 V N 5.467 125.405 119.914 0.040 0.000 2.406 17 V HA 0.793 4.914 4.120 0.001 0.000 0.272 17 V C 1.035 177.154 176.094 0.041 0.000 1.043 17 V CA 0.919 63.250 62.300 0.052 0.000 0.915 17 V CB 0.620 32.480 31.823 0.061 0.000 0.988 17 V HN 1.169 nan 8.190 nan 0.000 0.466 18 G N 3.992 112.814 108.800 0.038 0.000 2.553 18 G HA2 0.315 4.275 3.960 0.001 0.000 0.242 18 G HA3 0.315 4.275 3.960 0.001 0.000 0.242 18 G C 0.582 175.493 174.900 0.017 0.000 1.277 18 G CA -0.301 44.815 45.100 0.026 0.000 0.910 18 G HN 2.344 nan 8.290 nan 0.000 0.576 19 G N -1.355 107.453 108.800 0.013 0.000 2.601 19 G HA2 0.401 4.362 3.960 0.001 0.000 0.252 19 G HA3 0.401 4.362 3.960 0.001 0.000 0.252 19 G C 0.033 174.931 174.900 -0.003 0.000 1.294 19 G CA 1.545 46.648 45.100 0.005 0.000 0.912 19 G HN 2.581 nan 8.290 nan 0.000 0.574 20 Q N -0.732 119.059 119.800 -0.015 0.000 2.626 20 Q HA 0.608 4.949 4.340 0.001 0.000 0.300 20 Q C -0.612 175.362 176.000 -0.043 0.000 0.988 20 Q CA -0.840 54.950 55.803 -0.022 0.000 0.761 20 Q CB 1.132 29.860 28.738 -0.017 0.000 1.494 20 Q HN 0.756 nan 8.270 nan 0.000 0.439 21 E N 0.243 120.415 120.200 -0.047 0.000 2.415 21 E HA 0.130 4.480 4.350 0.001 0.000 0.262 21 E C -0.542 176.006 176.600 -0.086 0.000 1.038 21 E CA -0.052 56.306 56.400 -0.071 0.000 0.921 21 E CB 0.627 30.294 29.700 -0.054 0.000 0.950 21 E HN 0.400 nan 8.360 nan 0.000 0.438 22 c N 4.837 123.361 118.600 -0.127 0.000 2.624 22 c HA 0.099 4.669 4.570 0.001 0.000 0.397 22 c C 0.734 174.754 174.090 -0.117 0.000 1.331 22 c CA -0.657 55.588 56.329 -0.141 0.000 1.716 22 c CB -0.882 41.509 42.510 -0.199 0.000 2.452 22 c HN 0.490 nan 8.230 nan 0.000 0.586 23 K N 1.731 122.072 120.400 -0.100 0.000 2.117 23 K HA 0.181 4.501 4.320 0.001 0.000 0.240 23 K C 0.054 176.596 176.600 -0.098 0.000 1.031 23 K CA -0.493 55.746 56.287 -0.080 0.000 0.909 23 K CB 0.333 32.798 32.500 -0.058 0.000 1.097 23 K HN 0.584 nan 8.250 nan 0.000 0.492 24 D N 0.129 120.483 120.400 -0.076 0.000 2.520 24 D HA 0.086 4.727 4.640 0.001 0.000 0.243 24 D C 0.989 177.225 176.300 -0.107 0.000 1.160 24 D CA 1.816 55.768 54.000 -0.080 0.000 0.877 24 D CB -0.043 40.725 40.800 -0.054 0.000 1.150 24 D HN 0.663 nan 8.370 nan 0.000 0.494 25 G N 3.615 112.328 108.800 -0.145 0.000 2.176 25 G HA2 -0.326 3.635 3.960 0.001 0.000 0.253 25 G HA3 -0.326 3.635 3.960 0.001 0.000 0.253 25 G C 1.001 175.730 174.900 -0.284 0.000 0.979 25 G CA 0.466 45.455 45.100 -0.187 0.000 0.641 25 G HN 0.585 nan 8.290 nan 0.000 0.530 26 E N -1.017 119.013 120.200 -0.283 0.000 2.230 26 E HA 0.119 4.470 4.350 0.001 0.000 0.192 26 E C 0.728 176.994 176.600 -0.555 0.000 0.987 26 E CA 1.038 57.240 56.400 -0.330 0.000 0.841 26 E CB 0.139 29.718 29.700 -0.203 0.000 0.783 26 E HN 0.519 nan 8.360 nan 0.000 0.481 27 c N 1.599 119.824 118.600 -0.625 0.000 3.290 27 c HA 0.230 4.801 4.570 0.001 0.000 0.206 27 c C -1.639 171.837 174.090 -1.025 0.000 1.639 27 c CA -1.041 54.768 56.329 -0.867 0.000 1.408 27 c CB 0.124 42.375 42.510 -0.433 0.000 2.197 27 c HN 0.273 nan 8.230 nan 0.000 0.508 28 P HA -0.049 nan 4.420 nan 0.000 0.233 28 P C 0.737 177.756 177.300 -0.469 0.000 1.167 28 P CA 1.059 63.737 63.100 -0.703 0.000 0.770 28 P CB -0.010 31.346 31.700 -0.574 0.000 0.837 29 W N -0.594 120.654 121.300 -0.087 0.000 3.290 29 W HA 0.410 5.070 4.660 0.000 0.000 0.287 29 W C 0.606 177.121 176.519 -0.006 0.000 1.288 29 W CA -0.701 56.611 57.345 -0.054 0.000 1.725 29 W CB -1.504 27.920 29.460 -0.060 0.000 1.103 29 W HN -0.135 nan 8.180 nan 0.000 0.670 30 Q N 2.582 122.389 119.800 0.011 0.000 2.337 30 Q HA 0.451 4.791 4.340 0.001 0.000 0.270 30 Q C -0.368 175.701 176.000 0.116 0.000 1.002 30 Q CA 0.373 56.233 55.803 0.094 0.000 0.888 30 Q CB 0.968 29.710 28.738 0.007 0.000 1.222 30 Q HN 0.255 nan 8.270 nan 0.000 0.400 31 A N 3.803 126.705 122.820 0.136 0.000 2.384 31 A HA 0.768 5.089 4.320 0.001 0.000 0.312 31 A C -1.837 175.803 177.584 0.094 0.000 1.113 31 A CA -0.747 51.357 52.037 0.112 0.000 0.779 31 A CB 1.379 20.439 19.000 0.100 0.000 1.307 31 A HN 0.678 nan 8.150 nan 0.000 0.436 32 L N 1.530 122.779 121.223 0.043 0.000 2.381 32 L HA 0.571 4.911 4.340 0.001 0.000 0.274 32 L C -1.133 175.660 176.870 -0.128 0.000 0.988 32 L CA -0.318 54.491 54.840 -0.051 0.000 0.824 32 L CB 1.474 43.454 42.059 -0.132 0.000 1.263 32 L HN 0.627 nan 8.230 nan 0.000 0.410 33 L N 6.474 127.507 121.223 -0.318 0.000 2.281 33 L HA 0.455 4.796 4.340 0.001 0.000 0.285 33 L C -0.081 176.517 176.870 -0.453 0.000 1.074 33 L CA -0.396 54.172 54.840 -0.454 0.000 0.817 33 L CB 0.623 42.055 42.059 -1.046 0.000 1.168 33 L HN 0.617 nan 8.230 nan 0.000 0.434 34 I N 0.360 120.941 120.570 0.019 0.000 2.530 34 I HA 0.510 4.681 4.170 0.001 0.000 0.297 34 I C -0.298 176.076 176.117 0.427 0.000 1.011 34 I CA -0.939 60.467 61.300 0.177 0.000 1.107 34 I CB 1.824 39.869 38.000 0.075 0.000 1.285 34 I HN 0.528 nan 8.210 nan 0.000 0.436 35 N N 3.326 122.273 118.700 0.411 0.000 2.418 35 N HA 0.165 4.906 4.740 0.001 0.000 0.283 35 N C 0.349 175.949 175.510 0.149 0.000 1.267 35 N CA -0.464 52.747 53.050 0.267 0.000 0.975 35 N CB 0.205 38.751 38.487 0.098 0.000 1.167 35 N HN 0.699 nan 8.380 nan 0.000 0.581 36 E N -0.929 119.324 120.200 0.088 0.000 2.267 36 E HA -0.140 4.211 4.350 0.001 0.000 0.197 36 E C 0.334 176.959 176.600 0.041 0.000 0.998 36 E CA 0.883 57.315 56.400 0.053 0.000 0.830 36 E CB -0.038 29.680 29.700 0.029 0.000 0.751 36 E HN 0.541 nan 8.360 nan 0.000 0.491 37 E N 0.396 120.622 120.200 0.044 0.000 2.489 37 E HA -0.005 4.346 4.350 0.001 0.000 0.193 37 E C 0.099 176.719 176.600 0.033 0.000 1.057 37 E CA -0.052 56.367 56.400 0.032 0.000 0.866 37 E CB 0.150 29.866 29.700 0.028 0.000 0.916 37 E HN 0.158 nan 8.360 nan 0.000 0.500 38 N N 1.356 120.085 118.700 0.048 0.000 2.782 38 N HA -0.165 4.575 4.740 0.001 0.000 0.251 38 N C -0.841 174.683 175.510 0.023 0.000 1.101 38 N CA 0.831 53.901 53.050 0.032 0.000 0.764 38 N CB -1.089 37.403 38.487 0.008 0.000 1.122 38 N HN 0.408 nan 8.380 nan 0.000 0.561 39 E N 0.049 120.283 120.200 0.057 0.000 2.197 39 E HA 0.498 4.849 4.350 0.001 0.000 0.281 39 E C 0.935 177.591 176.600 0.093 0.000 0.995 39 E CA -0.469 55.962 56.400 0.052 0.000 0.808 39 E CB 0.919 30.659 29.700 0.068 0.000 1.093 39 E HN 0.271 nan 8.360 nan 0.000 0.394 40 G N 1.607 110.406 108.800 -0.001 0.000 2.442 40 G HA2 0.224 4.185 3.960 0.001 0.000 0.249 40 G HA3 0.224 4.185 3.960 0.001 0.000 0.249 40 G C -0.022 174.920 174.900 0.070 0.000 1.263 40 G CA -0.234 44.834 45.100 -0.052 0.000 0.846 40 G HN 0.651 nan 8.290 nan 0.000 0.555 41 F N -1.263 118.667 119.950 -0.033 0.000 2.880 41 F HA 0.571 5.099 4.527 0.002 0.000 0.346 41 F C 0.217 176.000 175.800 -0.029 0.000 1.054 41 F CA -1.286 56.700 58.000 -0.025 0.000 1.151 41 F CB 0.157 39.134 39.000 -0.037 0.000 1.066 41 F HN 0.512 nan 8.300 nan 0.000 0.566 42 c N 0.568 118.828 118.600 -0.568 0.000 3.307 42 c HA 0.767 5.337 4.570 0.001 0.000 0.333 42 c C 0.599 174.502 174.090 -0.312 0.000 1.291 42 c CA -0.557 55.547 56.329 -0.375 0.000 1.273 42 c CB 1.178 43.409 42.510 -0.465 0.000 1.580 42 c HN 0.696 nan 8.230 nan 0.000 0.481 43 G N 0.023 108.741 108.800 -0.135 0.000 2.613 43 G HA2 0.824 4.785 3.960 0.001 0.000 0.303 43 G HA3 0.824 4.785 3.960 0.001 0.000 0.303 43 G C -0.286 174.587 174.900 -0.046 0.000 1.312 43 G CA 0.189 45.262 45.100 -0.044 0.000 1.036 43 G HN 1.366 nan 8.290 nan 0.000 0.513 44 G N -2.140 106.679 108.800 0.032 0.000 2.645 44 G HA2 0.565 4.526 3.960 0.001 0.000 0.292 44 G HA3 0.565 4.526 3.960 0.001 0.000 0.292 44 G C -1.376 173.599 174.900 0.126 0.000 1.415 44 G CA -0.382 44.757 45.100 0.064 0.000 0.785 44 G HN 0.682 nan 8.290 nan 0.000 0.483 45 T N 0.997 115.639 114.554 0.148 0.000 2.812 45 T HA 0.463 4.814 4.350 0.001 0.000 0.282 45 T C 0.219 175.029 174.700 0.184 0.000 0.990 45 T CA -0.226 61.987 62.100 0.188 0.000 0.960 45 T CB 1.276 70.245 68.868 0.169 0.000 0.948 45 T HN 0.432 nan 8.240 nan 0.000 0.438 46 I N 3.936 124.630 120.570 0.207 0.000 2.587 46 I HA 0.072 4.243 4.170 0.001 0.000 0.284 46 I C 1.028 177.251 176.117 0.177 0.000 1.134 46 I CA 0.107 61.521 61.300 0.190 0.000 1.410 46 I CB 0.551 38.661 38.000 0.183 0.000 1.392 46 I HN 0.606 nan 8.210 nan 0.000 0.545 47 L N 5.148 126.488 121.223 0.195 0.000 2.470 47 L HA 0.167 4.508 4.340 0.001 0.000 0.219 47 L C 0.723 177.715 176.870 0.204 0.000 1.071 47 L CA 0.260 55.206 54.840 0.177 0.000 0.850 47 L CB -0.014 42.160 42.059 0.191 0.000 1.040 47 L HN 0.830 nan 8.230 nan 0.000 0.475 48 S N -2.051 113.823 115.700 0.289 0.000 2.656 48 S HA 0.062 4.532 4.470 0.001 0.000 0.265 48 S C 0.316 175.128 174.600 0.353 0.000 1.132 48 S CA -0.360 58.062 58.200 0.370 0.000 0.819 48 S CB 0.991 64.400 63.200 0.348 0.000 1.119 48 S HN 0.253 nan 8.310 nan 0.000 0.476 49 E N 0.096 120.412 120.200 0.194 0.000 2.204 49 E HA -0.087 4.263 4.350 0.001 0.000 0.195 49 E C 0.533 176.884 176.600 -0.414 0.000 0.990 49 E CA 1.278 57.505 56.400 -0.287 0.000 0.821 49 E CB -0.451 28.878 29.700 -0.618 0.000 0.750 49 E HN 0.557 nan 8.360 nan 0.000 0.477 50 F N -0.626 119.286 119.950 -0.063 0.000 2.704 50 F HA 0.293 4.820 4.527 0.001 0.000 0.304 50 F C -0.104 175.400 175.800 -0.492 0.000 1.094 50 F CA -0.180 57.635 58.000 -0.309 0.000 1.275 50 F CB 0.588 39.326 39.000 -0.437 0.000 1.073 50 F HN -0.136 nan 8.300 nan 0.000 0.586 51 Y N 0.433 120.842 120.300 0.182 0.000 2.425 51 Y HA 0.550 5.100 4.550 0.000 0.000 0.344 51 Y C -0.249 175.726 175.900 0.125 0.000 0.969 51 Y CA -1.532 56.655 58.100 0.145 0.000 1.052 51 Y CB 1.523 40.064 38.460 0.135 0.000 1.215 51 Y HN -0.351 nan 8.280 nan 0.000 0.451 52 I N 4.437 125.170 120.570 0.271 0.000 2.433 52 I HA 0.272 4.442 4.170 0.001 0.000 0.292 52 I C -0.777 175.471 176.117 0.218 0.000 1.001 52 I CA -0.925 60.500 61.300 0.208 0.000 1.119 52 I CB 1.646 39.741 38.000 0.160 0.000 1.289 52 I HN 0.439 nan 8.210 nan 0.000 0.438 53 L N 5.845 127.182 121.223 0.191 0.000 2.312 53 L HA 0.649 4.990 4.340 0.001 0.000 0.281 53 L C 0.107 177.054 176.870 0.128 0.000 1.070 53 L CA 0.831 55.778 54.840 0.179 0.000 0.805 53 L CB 1.410 43.577 42.059 0.180 0.000 1.174 53 L HN 0.811 nan 8.230 nan 0.000 0.434 54 T N 2.949 117.561 114.554 0.096 0.000 2.645 54 T HA 0.800 5.150 4.350 0.001 0.000 0.300 54 T C -1.378 173.297 174.700 -0.041 0.000 1.210 54 T CA -0.075 62.036 62.100 0.017 0.000 1.034 54 T CB 1.094 69.948 68.868 -0.024 0.000 1.537 54 T HN 0.852 nan 8.240 nan 0.000 0.492 55 A N 0.533 123.267 122.820 -0.143 0.000 2.310 55 A HA 0.738 5.059 4.320 0.001 0.000 0.299 55 A C 1.434 178.809 177.584 -0.347 0.000 1.147 55 A CA 0.237 52.131 52.037 -0.239 0.000 0.818 55 A CB 0.418 19.220 19.000 -0.329 0.000 1.096 55 A HN 1.178 nan 8.150 nan 0.000 0.495 56 A N 1.134 123.690 122.820 -0.440 0.000 1.933 56 A HA -0.163 4.158 4.320 0.001 0.000 0.218 56 A C 1.808 179.006 177.584 -0.643 0.000 1.175 56 A CA 1.825 53.511 52.037 -0.585 0.000 0.628 56 A CB -1.011 17.436 19.000 -0.922 0.000 0.814 56 A HN 1.095 nan 8.150 nan 0.000 0.444 57 H N -1.918 116.689 119.070 -0.772 0.000 2.521 57 H HA -0.070 4.486 4.556 0.001 0.000 0.286 57 H C 1.815 177.133 175.328 -0.017 0.000 1.034 57 H CA 1.342 57.135 56.048 -0.425 0.000 1.278 57 H CB -0.699 28.763 29.762 -0.499 0.000 1.386 57 H HN 0.408 nan 8.280 nan 0.000 0.567 58 c N 1.217 119.516 118.600 -0.500 0.000 2.432 58 c HA 0.008 4.578 4.570 0.001 0.000 0.282 58 c C 2.911 176.995 174.090 -0.010 0.000 1.388 58 c CA 0.268 56.467 56.329 -0.216 0.000 1.777 58 c CB -0.993 41.335 42.510 -0.303 0.000 1.882 58 c HN 0.528 nan 8.230 nan 0.000 0.520 59 L N -1.205 120.000 121.223 -0.030 0.000 2.376 59 L HA -0.074 4.266 4.340 0.001 0.000 0.219 59 L C 0.609 177.405 176.870 -0.124 0.000 1.133 59 L CA 0.969 55.767 54.840 -0.070 0.000 0.816 59 L CB -0.446 41.538 42.059 -0.124 0.000 0.933 59 L HN 0.385 nan 8.230 nan 0.000 0.449 60 Y N 0.810 121.107 120.300 -0.006 0.000 2.928 60 Y HA 0.425 4.975 4.550 0.000 0.000 0.390 60 Y C 1.188 177.077 175.900 -0.019 0.000 1.101 60 Y CA -1.146 56.968 58.100 0.024 0.000 1.777 60 Y CB -0.943 37.564 38.460 0.079 0.000 1.720 60 Y HN 0.006 nan 8.280 nan 0.000 0.484 61 A N 0.898 123.453 122.820 -0.441 0.000 2.632 61 A HA -0.137 4.184 4.320 0.001 0.000 0.231 61 A C 1.449 178.964 177.584 -0.114 0.000 1.027 61 A CA 0.378 52.142 52.037 -0.454 0.000 0.759 61 A CB 0.419 18.812 19.000 -1.012 0.000 0.939 61 A HN 0.702 nan 8.150 nan 0.000 0.505 62 K N 1.273 121.639 120.400 -0.057 0.000 1.965 62 K HA -0.076 4.244 4.320 0.001 0.000 0.214 62 K C 1.107 177.745 176.600 0.064 0.000 1.042 62 K CA 1.380 57.669 56.287 0.003 0.000 0.950 62 K CB 0.013 32.507 32.500 -0.011 0.000 0.733 62 K HN 0.735 nan 8.250 nan 0.000 0.441 63 R N 0.525 121.062 120.500 0.062 0.000 2.562 63 R HA 0.288 4.629 4.340 0.001 0.000 0.298 63 R C -1.316 175.084 176.300 0.167 0.000 0.961 63 R CA -0.487 55.641 56.100 0.046 0.000 0.881 63 R CB 0.864 31.158 30.300 -0.011 0.000 1.159 63 R HN 0.057 nan 8.270 nan 0.000 0.450 64 F N 0.444 120.438 119.950 0.073 0.000 2.643 64 F HA 0.644 5.171 4.527 -0.000 0.000 0.314 64 F C -1.321 174.545 175.800 0.110 0.000 1.096 64 F CA -1.127 56.964 58.000 0.152 0.000 0.953 64 F CB 1.401 40.614 39.000 0.354 0.000 1.345 64 F HN 0.284 nan 8.300 nan 0.000 0.468 65 K N 0.656 121.234 120.400 0.298 0.000 2.349 65 K HA 0.824 5.145 4.320 0.001 0.000 0.243 65 K C -1.772 174.989 176.600 0.268 0.000 1.058 65 K CA -1.338 55.045 56.287 0.160 0.000 0.871 65 K CB 2.693 35.244 32.500 0.084 0.000 1.337 65 K HN 0.487 nan 8.250 nan 0.000 0.469 66 V N 1.478 121.502 119.914 0.184 0.000 2.487 66 V HA 0.405 4.525 4.120 0.001 0.000 0.298 66 V C -0.507 175.666 176.094 0.133 0.000 1.028 66 V CA -0.829 61.570 62.300 0.164 0.000 0.860 66 V CB 1.457 33.381 31.823 0.169 0.000 0.991 66 V HN 0.593 nan 8.190 nan 0.000 0.427 67 R N 3.556 124.103 120.500 0.078 0.000 2.460 67 R HA 0.830 5.171 4.340 0.001 0.000 0.303 67 R C -0.982 175.366 176.300 0.079 0.000 0.968 67 R CA -0.350 55.789 56.100 0.065 0.000 0.889 67 R CB 1.938 32.233 30.300 -0.007 0.000 1.123 67 R HN 0.686 nan 8.270 nan 0.000 0.455 68 V N 0.249 120.227 119.914 0.107 0.000 3.074 68 V HA 0.795 4.915 4.120 0.001 0.000 0.314 68 V C 0.504 176.646 176.094 0.081 0.000 1.117 68 V CA -0.021 62.339 62.300 0.101 0.000 1.014 68 V CB 1.583 33.473 31.823 0.112 0.000 1.057 68 V HN 0.951 nan 8.190 nan 0.000 0.438 69 G N 0.895 109.732 108.800 0.062 0.000 2.176 69 G HA2 -0.189 3.772 3.960 0.001 0.000 0.252 69 G HA3 -0.189 3.772 3.960 0.001 0.000 0.252 69 G C -0.343 174.584 174.900 0.046 0.000 1.024 69 G CA 0.577 45.700 45.100 0.038 0.000 0.755 69 G HN 1.266 nan 8.290 nan 0.000 0.507 70 D N -1.220 119.233 120.400 0.088 0.000 2.375 70 D HA 0.658 5.299 4.640 0.001 0.000 0.247 70 D C 1.276 177.735 176.300 0.265 0.000 1.061 70 D CA -0.915 53.161 54.000 0.127 0.000 0.834 70 D CB 0.831 41.670 40.800 0.066 0.000 1.247 70 D HN 0.134 nan 8.370 nan 0.000 0.489 71 R N 1.948 122.568 120.500 0.200 0.000 2.453 71 R HA 0.201 4.541 4.340 0.001 0.000 0.233 71 R C -0.087 176.354 176.300 0.236 0.000 0.895 71 R CA -0.274 55.928 56.100 0.169 0.000 1.028 71 R CB 0.539 30.851 30.300 0.019 0.000 1.255 71 R HN 0.212 nan 8.270 nan 0.000 0.571 72 N N 0.535 119.356 118.700 0.202 0.000 2.533 72 N HA 0.009 4.750 4.740 0.001 0.000 0.289 72 N C 0.266 175.832 175.510 0.094 0.000 1.103 72 N CA -0.118 53.025 53.050 0.155 0.000 0.877 72 N CB 1.782 40.315 38.487 0.077 0.000 1.419 72 N HN -0.014 nan 8.380 nan 0.000 0.517 73 T N -0.254 114.343 114.554 0.072 0.000 3.072 73 T HA 0.044 4.395 4.350 0.001 0.000 0.266 73 T C 0.734 175.427 174.700 -0.012 0.000 1.127 73 T CA 0.951 63.030 62.100 -0.036 0.000 1.107 73 T CB -0.009 68.789 68.868 -0.116 0.000 0.910 73 T HN 0.544 nan 8.240 nan 0.000 0.513 74 E N 0.398 120.608 120.200 0.016 0.000 2.474 74 E HA 0.161 4.512 4.350 0.001 0.000 0.194 74 E C 0.662 177.268 176.600 0.010 0.000 1.041 74 E CA -0.066 56.342 56.400 0.012 0.000 0.874 74 E CB 0.367 30.080 29.700 0.021 0.000 0.914 74 E HN 0.610 nan 8.360 nan 0.000 0.498 75 Q N 1.045 120.853 119.800 0.013 0.000 2.315 75 Q HA 0.172 4.513 4.340 0.001 0.000 0.273 75 Q C -1.551 174.453 176.000 0.008 0.000 1.053 75 Q CA -0.669 55.140 55.803 0.010 0.000 0.817 75 Q CB 1.684 30.430 28.738 0.014 0.000 1.326 75 Q HN -0.184 nan 8.270 nan 0.000 0.423 76 E N 2.274 122.475 120.200 0.003 0.000 2.180 76 E HA 0.070 4.421 4.350 0.001 0.000 0.283 76 E C -0.426 176.176 176.600 0.003 0.000 1.061 76 E CA 0.331 56.731 56.400 0.001 0.000 0.861 76 E CB 1.089 30.787 29.700 -0.003 0.000 1.056 76 E HN 0.546 nan 8.360 nan 0.000 0.407 77 E N 1.495 121.698 120.200 0.005 0.000 2.431 77 E HA 0.176 4.526 4.350 0.001 0.000 0.200 77 E C 1.007 177.608 176.600 0.001 0.000 0.995 77 E CA 0.370 56.773 56.400 0.004 0.000 0.915 77 E CB 0.549 30.254 29.700 0.008 0.000 0.930 77 E HN 0.731 nan 8.360 nan 0.000 0.496 78 G N 0.384 109.185 108.800 0.001 0.000 2.201 78 G HA2 -0.217 3.744 3.960 0.001 0.000 0.212 78 G HA3 -0.217 3.744 3.960 0.001 0.000 0.212 78 G C 0.867 175.768 174.900 0.002 0.000 0.994 78 G CA -0.087 45.013 45.100 -0.001 0.000 0.644 78 G HN 0.432 nan 8.290 nan 0.000 0.508 79 G N -0.156 108.648 108.800 0.005 0.000 3.062 79 G HA2 0.473 4.433 3.960 0.001 0.000 0.228 79 G HA3 0.473 4.433 3.960 0.001 0.000 0.228 79 G C 0.312 175.224 174.900 0.021 0.000 1.094 79 G CA 0.461 45.568 45.100 0.012 0.000 0.782 79 G HN 0.475 nan 8.290 nan 0.000 0.541 80 E N 0.673 120.883 120.200 0.015 0.000 2.392 80 E HA 0.521 4.872 4.350 0.001 0.000 0.264 80 E C 0.092 176.702 176.600 0.017 0.000 1.024 80 E CA 0.444 56.855 56.400 0.018 0.000 0.903 80 E CB 1.309 31.011 29.700 0.003 0.000 0.963 80 E HN 0.266 nan 8.360 nan 0.000 0.432 81 A N 2.481 125.324 122.820 0.038 0.000 2.437 81 A HA 0.507 4.827 4.320 0.001 0.000 0.293 81 A C -1.147 176.457 177.584 0.033 0.000 1.038 81 A CA -0.737 51.309 52.037 0.016 0.000 0.708 81 A CB 1.212 20.262 19.000 0.084 0.000 1.251 81 A HN 0.358 nan 8.150 nan 0.000 0.409 82 V N 4.008 123.875 119.914 -0.079 0.000 2.472 82 V HA 0.445 4.565 4.120 0.001 0.000 0.290 82 V C -0.291 175.677 176.094 -0.210 0.000 1.037 82 V CA -0.349 61.920 62.300 -0.051 0.000 0.908 82 V CB 1.295 33.092 31.823 -0.043 0.000 0.985 82 V HN 0.887 nan 8.190 nan 0.000 0.454 83 H N 2.898 121.970 119.070 0.004 0.000 2.600 83 H HA 0.445 5.001 4.556 0.001 0.000 0.357 83 H C -0.603 174.721 175.328 -0.006 0.000 1.106 83 H CA -0.638 55.408 56.048 -0.004 0.000 1.193 83 H CB 2.268 32.029 29.762 -0.001 0.000 1.594 83 H HN 0.666 nan 8.280 nan 0.000 0.526 84 E N 1.673 121.911 120.200 0.064 0.000 2.349 84 E HA 0.226 4.576 4.350 0.001 0.000 0.265 84 E C -0.325 176.276 176.600 0.002 0.000 1.064 84 E CA -0.712 55.692 56.400 0.005 0.000 0.886 84 E CB 1.925 31.610 29.700 -0.024 0.000 1.036 84 E HN 0.165 nan 8.360 nan 0.000 0.413 85 V N 2.610 122.474 119.914 -0.083 0.000 2.432 85 V HA 0.002 4.122 4.120 0.001 0.000 0.275 85 V C 1.217 177.256 176.094 -0.091 0.000 1.043 85 V CA 0.139 62.381 62.300 -0.097 0.000 0.925 85 V CB 1.188 32.873 31.823 -0.230 0.000 0.985 85 V HN 0.818 nan 8.190 nan 0.000 0.466 86 E N 4.052 124.217 120.200 -0.058 0.000 2.102 86 E HA 0.076 4.427 4.350 0.001 0.000 0.190 86 E C -0.093 176.473 176.600 -0.056 0.000 0.971 86 E CA 0.686 57.050 56.400 -0.059 0.000 0.821 86 E CB 0.724 30.387 29.700 -0.062 0.000 0.777 86 E HN 0.525 nan 8.360 nan 0.000 0.460 87 V N 1.525 121.415 119.914 -0.040 0.000 2.760 87 V HA 0.292 4.412 4.120 0.001 0.000 0.309 87 V C -0.711 175.399 176.094 0.026 0.000 1.077 87 V CA -0.946 61.347 62.300 -0.012 0.000 0.910 87 V CB 1.985 33.807 31.823 -0.001 0.000 1.008 87 V HN -0.057 nan 8.190 nan 0.000 0.424 88 V N 5.620 125.555 119.914 0.035 0.000 2.394 88 V HA 0.500 4.621 4.120 0.001 0.000 0.282 88 V C -0.173 175.978 176.094 0.095 0.000 1.031 88 V CA -0.270 62.082 62.300 0.087 0.000 0.881 88 V CB 1.545 33.424 31.823 0.093 0.000 0.982 88 V HN 0.697 nan 8.190 nan 0.000 0.451 89 I N 5.378 126.029 120.570 0.134 0.000 2.428 89 I HA 0.403 4.574 4.170 0.001 0.000 0.279 89 I C 0.081 176.369 176.117 0.284 0.000 1.040 89 I CA -0.330 61.057 61.300 0.145 0.000 1.171 89 I CB 0.890 38.918 38.000 0.046 0.000 1.312 89 I HN 0.541 nan 8.210 nan 0.000 0.470 90 K N 5.100 125.648 120.400 0.246 0.000 2.130 90 K HA 0.266 4.586 4.320 0.001 0.000 0.268 90 K C 0.023 176.821 176.600 0.330 0.000 0.983 90 K CA -0.605 55.831 56.287 0.248 0.000 0.893 90 K CB 0.987 33.572 32.500 0.141 0.000 1.066 90 K HN 0.442 nan 8.250 nan 0.000 0.450 91 H N 3.890 123.036 119.070 0.127 0.000 2.964 91 H HA -0.045 4.511 4.556 -0.000 0.000 0.328 91 H C 0.623 176.000 175.328 0.082 0.000 1.030 91 H CA 0.659 56.707 56.048 0.000 0.000 1.445 91 H CB 0.905 30.373 29.762 -0.491 0.000 1.449 91 H HN 0.771 nan 8.280 nan 0.000 0.581 92 N N 4.803 123.547 118.700 0.072 0.000 2.520 92 N HA -0.118 4.623 4.740 0.001 0.000 0.185 92 N C 0.841 176.415 175.510 0.107 0.000 1.068 92 N CA 0.650 53.762 53.050 0.103 0.000 0.911 92 N CB -0.029 38.478 38.487 0.033 0.000 0.961 92 N HN 0.552 nan 8.380 nan 0.000 0.446 93 R N -0.807 119.791 120.500 0.163 0.000 2.334 93 R HA 0.156 4.497 4.340 0.001 0.000 0.216 93 R C -0.242 176.016 176.300 -0.071 0.000 0.905 93 R CA -0.477 55.501 56.100 -0.202 0.000 1.064 93 R CB -0.072 29.603 30.300 -1.042 0.000 1.046 93 R HN 0.136 nan 8.270 nan 0.000 0.508 94 F N 2.655 122.611 119.950 0.010 0.000 2.495 94 F HA 0.060 4.590 4.527 0.005 0.000 0.365 94 F C 0.311 176.116 175.800 0.008 0.000 1.090 94 F CA 0.036 58.061 58.000 0.042 0.000 1.235 94 F CB 0.727 39.750 39.000 0.038 0.000 1.119 94 F HN -0.129 nan 8.300 nan 0.000 0.562 95 T N 2.858 116.826 114.554 -0.977 0.000 2.893 95 T HA 0.293 4.644 4.350 0.001 0.000 0.293 95 T C 0.354 174.358 174.700 -1.160 0.000 1.027 95 T CA -0.837 60.736 62.100 -0.877 0.000 0.988 95 T CB 1.779 70.433 68.868 -0.356 0.000 1.043 95 T HN 0.747 nan 8.240 nan 0.000 0.461 96 K N 1.212 121.129 120.400 -0.806 0.000 2.365 96 K HA 0.000 4.321 4.320 0.001 0.000 0.199 96 K C 1.142 177.651 176.600 -0.153 0.000 1.045 96 K CA 0.915 56.937 56.287 -0.442 0.000 0.962 96 K CB 0.031 32.370 32.500 -0.269 0.000 0.759 96 K HN 0.712 nan 8.250 nan 0.000 0.469 97 E N 0.977 121.055 120.200 -0.203 0.000 2.285 97 E HA -0.072 4.278 4.350 0.001 0.000 0.194 97 E C 1.377 177.901 176.600 -0.127 0.000 0.997 97 E CA 1.550 57.871 56.400 -0.130 0.000 0.845 97 E CB 0.301 29.938 29.700 -0.105 0.000 0.782 97 E HN 0.631 nan 8.360 nan 0.000 0.491 98 T N -3.945 110.528 114.554 -0.135 0.000 2.954 98 T HA -0.011 4.340 4.350 0.001 0.000 0.252 98 T C 0.503 175.163 174.700 -0.067 0.000 0.983 98 T CA -0.322 61.717 62.100 -0.103 0.000 0.941 98 T CB 0.010 68.852 68.868 -0.043 0.000 1.141 98 T HN 0.061 nan 8.240 nan 0.000 0.500 99 Y N 1.380 121.477 120.300 -0.339 0.000 4.604 99 Y HA -0.140 4.408 4.550 -0.003 0.000 0.230 99 Y C 0.340 176.283 175.900 0.072 0.000 1.066 99 Y CA 0.195 58.206 58.100 -0.149 0.000 1.990 99 Y CB -2.295 35.966 38.460 -0.332 0.000 1.619 99 Y HN 0.424 nan 8.280 nan 0.000 0.649 100 D N -0.386 120.089 120.400 0.126 0.000 2.382 100 D HA 0.210 4.851 4.640 0.001 0.000 0.240 100 D C 0.576 177.072 176.300 0.327 0.000 1.146 100 D CA 0.432 54.536 54.000 0.173 0.000 0.897 100 D CB 0.069 40.980 40.800 0.186 0.000 1.197 100 D HN 0.074 nan 8.370 nan 0.000 0.432 101 F N 0.118 120.125 119.950 0.096 0.000 3.074 101 F HA -0.239 4.288 4.527 0.000 0.000 0.287 101 F C 0.503 176.229 175.800 -0.122 0.000 0.932 101 F CA 0.344 58.260 58.000 -0.141 0.000 0.995 101 F CB -1.287 37.507 39.000 -0.343 0.000 0.966 101 F HN 0.306 nan 8.300 nan 0.000 0.721 102 D N 2.197 122.661 120.400 0.107 0.000 2.551 102 D HA 0.435 5.076 4.640 0.001 0.000 0.223 102 D C -0.032 176.153 176.300 -0.192 0.000 1.144 102 D CA 0.400 54.409 54.000 0.016 0.000 1.025 102 D CB -0.001 40.907 40.800 0.180 0.000 1.085 102 D HN 0.453 nan 8.370 nan 0.000 0.506 103 I N 0.831 121.200 120.570 -0.334 0.000 2.722 103 I HA 0.638 4.808 4.170 0.001 0.000 0.292 103 I C -1.905 174.081 176.117 -0.219 0.000 1.267 103 I CA -0.550 60.546 61.300 -0.340 0.000 1.036 103 I CB 1.681 39.279 38.000 -0.670 0.000 1.281 103 I HN 0.233 nan 8.210 nan 0.000 0.423 104 A N 6.017 128.836 122.820 -0.001 0.000 2.572 104 A HA 0.837 5.157 4.320 0.001 0.000 0.295 104 A C -1.956 175.809 177.584 0.302 0.000 1.072 104 A CA -0.520 51.644 52.037 0.211 0.000 0.691 104 A CB 2.041 21.098 19.000 0.096 0.000 1.291 104 A HN 0.424 nan 8.150 nan 0.000 0.404 105 V N 1.601 121.731 119.914 0.359 0.000 2.628 105 V HA 0.538 4.659 4.120 0.001 0.000 0.306 105 V C -0.605 175.641 176.094 0.252 0.000 1.045 105 V CA -0.410 62.057 62.300 0.278 0.000 0.905 105 V CB 1.572 33.511 31.823 0.194 0.000 0.997 105 V HN 0.727 nan 8.190 nan 0.000 0.436 106 L N 4.547 125.927 121.223 0.263 0.000 2.322 106 L HA 0.652 4.992 4.340 0.001 0.000 0.281 106 L C 0.017 176.989 176.870 0.170 0.000 1.014 106 L CA -0.534 54.431 54.840 0.208 0.000 0.815 106 L CB 1.593 43.774 42.059 0.203 0.000 1.247 106 L HN 0.556 nan 8.230 nan 0.000 0.421 107 R N 3.342 123.873 120.500 0.052 0.000 2.312 107 R HA 0.613 4.953 4.340 0.001 0.000 0.311 107 R C -1.000 175.232 176.300 -0.113 0.000 1.004 107 R CA -0.585 55.378 56.100 -0.228 0.000 0.902 107 R CB 0.970 31.110 30.300 -0.267 0.000 1.073 107 R HN 0.604 nan 8.270 nan 0.000 0.457 108 L N 4.574 125.750 121.223 -0.079 0.000 2.399 108 L HA 0.271 4.612 4.340 0.001 0.000 0.266 108 L C 1.382 178.316 176.870 0.106 0.000 1.114 108 L CA -0.475 54.388 54.840 0.038 0.000 0.804 108 L CB 1.338 43.414 42.059 0.028 0.000 1.146 108 L HN 0.681 nan 8.230 nan 0.000 0.451 109 K N 0.095 120.550 120.400 0.092 0.000 2.097 109 K HA -0.048 4.273 4.320 0.001 0.000 0.205 109 K C 0.554 177.264 176.600 0.183 0.000 1.050 109 K CA 1.240 57.578 56.287 0.084 0.000 0.938 109 K CB -0.048 32.475 32.500 0.039 0.000 0.718 109 K HN 0.807 nan 8.250 nan 0.000 0.442 110 T N -0.330 114.358 114.554 0.224 0.000 2.887 110 T HA 0.365 4.716 4.350 0.001 0.000 0.288 110 T C -2.932 171.806 174.700 0.064 0.000 1.021 110 T CA -2.526 59.698 62.100 0.207 0.000 1.000 110 T CB 2.375 71.318 68.868 0.125 0.000 1.034 110 T HN -0.203 nan 8.240 nan 0.000 0.467 111 P HA 0.340 nan 4.420 nan 0.000 0.275 111 P C -0.297 176.744 177.300 -0.431 0.000 1.228 111 P CA -0.556 62.050 63.100 -0.825 0.000 0.786 111 P CB 0.618 31.681 31.700 -1.061 0.000 0.927 112 I N 1.926 122.138 120.570 -0.596 0.000 2.556 112 I HA 0.042 4.213 4.170 0.001 0.000 0.284 112 I C 0.820 176.648 176.117 -0.481 0.000 1.114 112 I CA 0.478 61.505 61.300 -0.456 0.000 1.418 112 I CB 0.100 37.894 38.000 -0.344 0.000 1.394 112 I HN 0.201 nan 8.210 nan 0.000 0.552 113 T N 7.226 121.647 114.554 -0.221 0.000 2.747 113 T HA 0.325 4.675 4.350 0.001 0.000 0.301 113 T C -0.039 174.616 174.700 -0.076 0.000 0.952 113 T CA -0.410 61.552 62.100 -0.229 0.000 0.983 113 T CB -0.261 68.553 68.868 -0.090 0.000 0.930 113 T HN 0.072 nan 8.240 nan 0.000 0.494 114 F N 4.159 124.091 119.950 -0.029 0.000 2.506 114 F HA 0.494 5.021 4.527 0.001 0.000 0.351 114 F C 1.322 177.114 175.800 -0.013 0.000 1.136 114 F CA -0.808 57.182 58.000 -0.018 0.000 1.298 114 F CB 0.242 39.236 39.000 -0.010 0.000 1.145 114 F HN 0.613 nan 8.300 nan 0.000 0.593 115 R N 0.678 121.292 120.500 0.190 0.000 2.944 115 R HA 0.499 4.839 4.340 0.001 0.000 0.270 115 R C -1.336 174.986 176.300 0.038 0.000 0.989 115 R CA -1.255 54.897 56.100 0.087 0.000 0.853 115 R CB 0.501 30.837 30.300 0.060 0.000 1.430 115 R HN 0.346 nan 8.270 nan 0.000 0.450 116 M N 2.651 122.257 119.600 0.010 0.000 2.290 116 M HA 0.125 4.605 4.480 0.001 0.000 0.356 116 M C -0.189 176.089 176.300 -0.037 0.000 1.448 116 M CA 1.143 56.429 55.300 -0.022 0.000 0.993 116 M CB -0.491 32.097 32.600 -0.020 0.000 1.934 116 M HN 0.722 nan 8.290 nan 0.000 0.461 117 N N 1.822 120.470 118.700 -0.087 0.000 2.909 117 N HA -0.147 4.594 4.740 0.001 0.000 0.242 117 N C -1.292 174.160 175.510 -0.097 0.000 0.975 117 N CA 1.017 53.995 53.050 -0.120 0.000 0.921 117 N CB -1.270 37.169 38.487 -0.079 0.000 1.112 117 N HN 0.483 nan 8.380 nan 0.000 0.581 118 V N 0.065 119.949 119.914 -0.050 0.000 2.445 118 V HA 0.824 4.944 4.120 0.001 0.000 0.283 118 V C -0.113 175.979 176.094 -0.004 0.000 1.014 118 V CA -0.229 62.083 62.300 0.021 0.000 0.852 118 V CB 1.609 33.507 31.823 0.126 0.000 1.021 118 V HN 0.369 nan 8.190 nan 0.000 0.435 119 A N 6.611 129.342 122.820 -0.148 0.000 2.604 119 A HA 0.998 5.319 4.320 0.001 0.000 0.295 119 A C -3.276 174.161 177.584 -0.246 0.000 1.067 119 A CA -1.364 50.423 52.037 -0.418 0.000 0.683 119 A CB 2.450 21.301 19.000 -0.248 0.000 1.281 119 A HN 0.444 nan 8.150 nan 0.000 0.407 120 P HA 0.489 nan 4.420 nan 0.000 0.277 120 P C -0.168 177.169 177.300 0.062 0.000 1.240 120 P CA 0.063 63.101 63.100 -0.103 0.000 0.798 120 P CB 1.413 33.009 31.700 -0.173 0.000 0.979 121 A N 2.048 124.877 122.820 0.015 0.000 2.302 121 A HA 0.386 4.707 4.320 0.001 0.000 0.285 121 A C 0.135 177.601 177.584 -0.197 0.000 1.105 121 A CA -0.410 51.434 52.037 -0.321 0.000 0.816 121 A CB -0.061 18.603 19.000 -0.559 0.000 1.067 121 A HN 0.629 nan 8.150 nan 0.000 0.489 122 C N 1.659 120.783 119.300 -0.294 0.000 2.527 122 C HA 0.448 4.909 4.460 0.001 0.000 0.396 122 C C 0.934 175.959 174.990 0.058 0.000 1.289 122 C CA -0.368 58.551 59.018 -0.166 0.000 2.047 122 C CB -1.031 26.442 27.740 -0.444 0.000 2.568 122 C HN 0.734 nan 8.230 nan 0.000 0.573 123 L N 1.804 123.109 121.223 0.136 0.000 2.567 123 L HA 0.387 4.727 4.340 0.001 0.000 0.238 123 L C 0.577 177.627 176.870 0.300 0.000 1.168 123 L CA -0.240 54.722 54.840 0.205 0.000 0.817 123 L CB 0.340 42.488 42.059 0.147 0.000 1.409 123 L HN 0.653 nan 8.230 nan 0.000 0.502 124 E N -0.402 119.867 120.200 0.116 0.000 2.202 124 E HA 0.223 4.574 4.350 0.001 0.000 0.272 124 E C 0.214 176.870 176.600 0.094 0.000 0.951 124 E CA -0.619 55.831 56.400 0.084 0.000 0.813 124 E CB 2.266 31.985 29.700 0.032 0.000 1.151 124 E HN 0.364 nan 8.360 nan 0.000 0.398 125 R N 1.890 122.421 120.500 0.052 0.000 2.070 125 R HA -0.186 4.154 4.340 0.001 0.000 0.232 125 R C 0.876 177.164 176.300 -0.019 0.000 1.138 125 R CA 2.032 58.139 56.100 0.011 0.000 0.936 125 R CB -0.021 30.280 30.300 0.002 0.000 0.839 125 R HN 0.532 nan 8.270 nan 0.000 0.429 126 D N -0.507 119.893 120.400 0.001 0.000 2.117 126 D HA -0.194 4.446 4.640 0.001 0.000 0.197 126 D C 1.431 177.712 176.300 -0.031 0.000 0.987 126 D CA 1.148 55.133 54.000 -0.024 0.000 0.829 126 D CB -0.497 40.300 40.800 -0.004 0.000 0.961 126 D HN 0.403 nan 8.370 nan 0.000 0.460 127 W N 1.866 123.059 121.300 -0.178 0.000 2.381 127 W HA -0.069 4.591 4.660 0.001 0.000 0.301 127 W C 2.314 178.651 176.519 -0.305 0.000 1.205 127 W CA 2.139 59.337 57.345 -0.244 0.000 1.285 127 W CB -0.303 28.994 29.460 -0.270 0.000 1.133 127 W HN -0.044 nan 8.180 nan 0.000 0.521 128 A N 0.319 122.982 122.820 -0.263 0.000 1.902 128 A HA -0.215 4.105 4.320 0.001 0.000 0.217 128 A C 1.829 179.108 177.584 -0.508 0.000 1.181 128 A CA 1.934 53.672 52.037 -0.498 0.000 0.623 128 A CB -0.805 18.077 19.000 -0.197 0.000 0.818 128 A HN 0.484 nan 8.150 nan 0.000 0.443 129 E N -0.031 119.957 120.200 -0.354 0.000 2.107 129 E HA -0.049 4.302 4.350 0.001 0.000 0.191 129 E C 1.319 177.690 176.600 -0.382 0.000 0.982 129 E CA 0.977 57.168 56.400 -0.348 0.000 0.809 129 E CB -0.110 29.446 29.700 -0.241 0.000 0.756 129 E HN 0.445 nan 8.360 nan 0.000 0.459 130 S N 0.682 116.159 115.700 -0.372 0.000 2.954 130 S HA 0.030 4.501 4.470 0.001 0.000 0.234 130 S C 0.803 175.135 174.600 -0.448 0.000 0.978 130 S CA 0.127 58.120 58.200 -0.344 0.000 1.045 130 S CB -0.293 62.751 63.200 -0.259 0.000 0.807 130 S HN 0.296 nan 8.310 nan 0.000 0.508 131 M N -0.410 118.780 119.600 -0.682 0.000 2.785 131 M HA -0.284 4.197 4.480 0.001 0.000 0.151 131 M C 1.309 176.967 176.300 -1.070 0.000 0.687 131 M CA 1.669 56.287 55.300 -1.137 0.000 0.550 131 M CB -2.059 30.007 32.600 -0.891 0.000 2.023 131 M HN 0.572 nan 8.290 nan 0.000 0.337 132 T N -3.228 110.947 114.554 -0.632 0.000 3.069 132 T HA 0.192 4.543 4.350 0.001 0.000 0.252 132 T C 0.694 175.238 174.700 -0.260 0.000 1.053 132 T CA -0.324 61.529 62.100 -0.412 0.000 0.964 132 T CB 0.320 69.004 68.868 -0.307 0.000 1.005 132 T HN 0.317 nan 8.240 nan 0.000 0.532 133 Q N 1.394 121.055 119.800 -0.232 0.000 2.492 133 Q HA 0.268 4.609 4.340 0.001 0.000 0.238 133 Q C 1.098 177.148 176.000 0.083 0.000 1.045 133 Q CA -0.027 55.756 55.803 -0.032 0.000 0.934 133 Q CB 1.008 29.776 28.738 0.050 0.000 1.276 133 Q HN 0.290 nan 8.270 nan 0.000 0.521 134 K N -0.044 120.410 120.400 0.090 0.000 2.057 134 K HA -0.077 4.244 4.320 0.001 0.000 0.206 134 K C 0.821 177.521 176.600 0.167 0.000 1.050 134 K CA 1.446 57.796 56.287 0.104 0.000 0.935 134 K CB 0.205 32.737 32.500 0.053 0.000 0.715 134 K HN 0.824 nan 8.250 nan 0.000 0.439 135 T N -3.101 111.540 114.554 0.145 0.000 2.883 135 T HA 0.627 4.978 4.350 0.001 0.000 0.301 135 T C -0.078 174.597 174.700 -0.042 0.000 1.158 135 T CA -0.941 61.171 62.100 0.020 0.000 1.007 135 T CB 2.255 71.119 68.868 -0.008 0.000 1.186 135 T HN 0.107 nan 8.240 nan 0.000 0.499 136 G N -0.013 108.612 108.800 -0.292 0.000 3.013 136 G HA2 0.760 4.720 3.960 0.001 0.000 0.278 136 G HA3 0.760 4.720 3.960 0.001 0.000 0.278 136 G C -1.301 173.377 174.900 -0.370 0.000 1.353 136 G CA -1.210 43.659 45.100 -0.384 0.000 1.043 136 G HN 0.905 nan 8.290 nan 0.000 0.523 137 I N 0.244 120.573 120.570 -0.403 0.000 2.436 137 I HA 0.418 4.588 4.170 0.001 0.000 0.289 137 I C -0.533 175.456 176.117 -0.213 0.000 1.010 137 I CA -0.937 60.250 61.300 -0.188 0.000 1.098 137 I CB 1.993 40.007 38.000 0.024 0.000 1.266 137 I HN 0.257 nan 8.210 nan 0.000 0.434 138 V N 5.959 125.818 119.914 -0.093 0.000 2.667 138 V HA 0.814 4.935 4.120 0.001 0.000 0.308 138 V C -0.275 175.852 176.094 0.055 0.000 1.048 138 V CA 0.029 62.353 62.300 0.041 0.000 0.928 138 V CB 2.147 34.077 31.823 0.178 0.000 1.004 138 V HN 0.910 nan 8.190 nan 0.000 0.444 139 S N 3.530 119.276 115.700 0.076 0.000 2.579 139 S HA 1.023 5.494 4.470 0.001 0.000 0.272 139 S C -0.443 174.157 174.600 0.000 0.000 1.141 139 S CA -0.111 58.097 58.200 0.013 0.000 0.843 139 S CB 1.719 64.921 63.200 0.002 0.000 1.122 139 S HN 2.048 nan 8.310 nan 0.000 0.468 140 G N -0.193 108.547 108.800 -0.101 0.000 2.313 140 G HA2 0.435 4.395 3.960 0.001 0.000 0.296 140 G HA3 0.435 4.395 3.960 0.001 0.000 0.296 140 G C -1.256 173.520 174.900 -0.207 0.000 1.356 140 G CA -0.832 44.216 45.100 -0.087 0.000 0.833 140 G HN 0.594 nan 8.290 nan 0.000 0.552 141 F N 1.540 121.488 119.950 -0.004 0.000 2.639 141 F HA 0.409 4.936 4.527 0.000 0.000 0.300 141 F C 1.793 177.591 175.800 -0.003 0.000 1.109 141 F CA 0.268 58.264 58.000 -0.006 0.000 1.335 141 F CB 0.787 39.778 39.000 -0.014 0.000 1.014 141 F HN 0.648 nan 8.300 nan 0.000 0.537 142 G N 0.364 109.241 108.800 0.127 0.000 2.611 142 G HA2 0.243 4.203 3.960 0.001 0.000 0.273 142 G HA3 0.243 4.203 3.960 0.001 0.000 0.273 142 G C 0.063 174.993 174.900 0.050 0.000 1.305 142 G CA -0.772 44.379 45.100 0.085 0.000 1.010 142 G HN 0.148 nan 8.290 nan 0.000 0.509 143 R N -1.048 119.463 120.500 0.019 0.000 2.638 143 R HA 0.077 4.418 4.340 0.001 0.000 0.268 143 R C 1.526 177.814 176.300 -0.021 0.000 1.006 143 R CA 0.851 56.931 56.100 -0.034 0.000 1.088 143 R CB 0.219 30.470 30.300 -0.082 0.000 0.950 143 R HN 0.662 nan 8.270 nan 0.000 0.419 144 T N -1.352 113.185 114.554 -0.029 0.000 3.107 144 T HA 0.024 4.375 4.350 0.001 0.000 0.249 144 T C 0.463 175.241 174.700 0.131 0.000 1.096 144 T CA 0.099 62.228 62.100 0.049 0.000 1.012 144 T CB -0.237 68.682 68.868 0.085 0.000 0.977 144 T HN 0.805 nan 8.240 nan 0.000 0.527 145 H N -1.772 117.312 119.070 0.023 0.000 3.014 145 H HA 0.413 4.970 4.556 0.001 0.000 0.337 145 H C 0.462 175.803 175.328 0.020 0.000 1.320 145 H CA -0.535 55.524 56.048 0.018 0.000 1.128 145 H CB 1.118 30.889 29.762 0.015 0.000 1.862 145 H HN 0.053 nan 8.280 nan 0.000 0.536 146 E N 0.440 120.713 120.200 0.122 0.000 2.130 146 E HA -0.125 4.226 4.350 0.001 0.000 0.196 146 E C -0.012 176.587 176.600 -0.001 0.000 0.998 146 E CA 1.250 57.678 56.400 0.047 0.000 0.806 146 E CB 0.271 30.015 29.700 0.073 0.000 0.738 146 E HN 0.320 nan 8.360 nan 0.000 0.459 150 R N -0.127 120.282 120.500 -0.152 0.000 2.553 150 R HA 0.457 4.798 4.340 0.001 0.000 0.263 150 R C 0.058 176.336 176.300 -0.037 0.000 1.066 150 R CA -0.609 55.457 56.100 -0.056 0.000 1.135 150 R CB 0.638 30.933 30.300 -0.007 0.000 1.148 150 R HN 0.488 nan 8.270 nan 0.000 0.558 151 Q N 0.727 120.531 119.800 0.006 0.000 2.395 151 Q HA 0.017 4.358 4.340 0.001 0.000 0.271 151 Q C -0.356 175.682 176.000 0.064 0.000 1.026 151 Q CA 0.312 56.140 55.803 0.041 0.000 0.900 151 Q CB 1.203 29.977 28.738 0.060 0.000 1.266 151 Q HN 0.497 nan 8.270 nan 0.000 0.430 152 S N 0.390 116.150 115.700 0.100 0.000 2.548 152 S HA 0.100 4.570 4.470 0.001 0.000 0.277 152 S C 1.115 175.834 174.600 0.199 0.000 1.315 152 S CA -0.123 58.148 58.200 0.119 0.000 1.050 152 S CB 0.501 63.755 63.200 0.090 0.000 0.918 152 S HN 0.652 nan 8.310 nan 0.000 0.497 153 T N 2.460 117.105 114.554 0.152 0.000 3.113 153 T HA 0.245 4.595 4.350 0.001 0.000 0.256 153 T C 0.456 175.310 174.700 0.256 0.000 1.131 153 T CA 0.028 62.231 62.100 0.171 0.000 1.074 153 T CB -0.018 68.904 68.868 0.090 0.000 0.944 153 T HN 0.389 nan 8.240 nan 0.000 0.516 154 R N 1.128 121.743 120.500 0.191 0.000 2.514 154 R HA 0.536 4.876 4.340 0.001 0.000 0.301 154 R C -0.789 175.425 176.300 -0.144 0.000 0.962 154 R CA -1.515 54.640 56.100 0.091 0.000 0.882 154 R CB 1.265 31.577 30.300 0.019 0.000 1.143 154 R HN 0.224 nan 8.270 nan 0.000 0.452 155 L N 2.665 123.619 121.223 -0.448 0.000 2.462 155 L HA 0.180 4.520 4.340 0.001 0.000 0.272 155 L C -0.286 176.332 176.870 -0.421 0.000 1.166 155 L CA 0.866 55.146 54.840 -0.933 0.000 0.880 155 L CB 0.145 41.667 42.059 -0.895 0.000 1.142 155 L HN 0.434 nan 8.230 nan 0.000 0.473 156 K N 6.175 126.366 120.400 -0.349 0.000 2.281 156 K HA 0.712 5.033 4.320 0.001 0.000 0.242 156 K C -0.791 175.726 176.600 -0.139 0.000 0.971 156 K CA -0.799 55.381 56.287 -0.179 0.000 0.834 156 K CB 2.114 34.550 32.500 -0.107 0.000 1.181 156 K HN 0.746 nan 8.250 nan 0.000 0.435 157 M N 0.536 120.085 119.600 -0.085 0.000 2.591 157 M HA 0.683 5.164 4.480 0.001 0.000 0.306 157 M C -1.634 174.654 176.300 -0.019 0.000 1.190 157 M CA -1.188 54.084 55.300 -0.046 0.000 0.889 157 M CB 1.891 34.465 32.600 -0.044 0.000 1.728 157 M HN 0.471 nan 8.290 nan 0.000 0.458 158 L N 1.273 122.494 121.223 -0.003 0.000 2.493 158 L HA 0.516 4.856 4.340 0.001 0.000 0.265 158 L C -1.234 175.633 176.870 -0.005 0.000 0.954 158 L CA -0.046 54.798 54.840 0.005 0.000 0.844 158 L CB 2.428 44.500 42.059 0.022 0.000 1.302 158 L HN 0.970 nan 8.230 nan 0.000 0.405 159 E N 3.537 123.735 120.200 -0.003 0.000 2.257 159 E HA 0.522 4.872 4.350 0.001 0.000 0.278 159 E C -1.115 175.472 176.600 -0.021 0.000 1.049 159 E CA -0.509 55.880 56.400 -0.018 0.000 0.876 159 E CB 0.882 30.582 29.700 0.001 0.000 1.035 159 E HN 0.539 nan 8.360 nan 0.000 0.419 160 V N 2.731 122.607 119.914 -0.063 0.000 2.444 160 V HA 0.545 4.665 4.120 0.001 0.000 0.294 160 V C -2.575 173.467 176.094 -0.087 0.000 1.022 160 V CA -2.871 59.404 62.300 -0.042 0.000 0.850 160 V CB 1.184 32.998 31.823 -0.015 0.000 0.992 160 V HN 0.603 nan 8.190 nan 0.000 0.426 161 P HA 0.207 nan 4.420 nan 0.000 0.268 161 P C -0.852 176.428 177.300 -0.034 0.000 1.205 161 P CA 0.223 63.319 63.100 -0.007 0.000 0.771 161 P CB 0.100 31.822 31.700 0.037 0.000 0.858 162 Y N 1.008 121.319 120.300 0.019 0.000 2.511 162 Y HA 0.143 4.694 4.550 0.001 0.000 0.332 162 Y C 0.901 176.768 175.900 -0.055 0.000 1.177 162 Y CA 0.550 58.649 58.100 -0.001 0.000 1.422 162 Y CB 0.211 38.636 38.460 -0.058 0.000 1.271 162 Y HN 0.072 nan 8.280 nan 0.000 0.550 163 V N 3.559 123.511 119.914 0.063 0.000 2.483 163 V HA 0.097 4.218 4.120 0.001 0.000 0.295 163 V C -0.295 175.735 176.094 -0.108 0.000 1.035 163 V CA -1.341 60.871 62.300 -0.146 0.000 0.896 163 V CB 1.755 33.272 31.823 -0.509 0.000 0.986 163 V HN 0.744 nan 8.190 nan 0.000 0.447 164 D N 2.651 122.980 120.400 -0.118 0.000 2.533 164 D HA -0.023 4.617 4.640 0.001 0.000 0.236 164 D C 1.312 177.568 176.300 -0.074 0.000 1.137 164 D CA 0.355 54.309 54.000 -0.076 0.000 0.867 164 D CB 0.659 41.425 40.800 -0.057 0.000 1.170 164 D HN 0.517 nan 8.370 nan 0.000 0.474 165 R N 3.419 123.895 120.500 -0.040 0.000 2.096 165 R HA -0.194 4.147 4.340 0.001 0.000 0.235 165 R C 1.888 178.185 176.300 -0.004 0.000 1.127 165 R CA 1.494 57.585 56.100 -0.015 0.000 0.968 165 R CB -0.158 30.136 30.300 -0.010 0.000 0.861 165 R HN 0.651 nan 8.270 nan 0.000 0.440 166 N N -0.408 118.288 118.700 -0.007 0.000 2.106 166 N HA -0.126 4.614 4.740 0.001 0.000 0.188 166 N C 1.367 176.891 175.510 0.023 0.000 1.029 166 N CA 1.648 54.703 53.050 0.009 0.000 0.848 166 N CB -0.011 38.478 38.487 0.004 0.000 1.007 166 N HN 0.135 nan 8.380 nan 0.000 0.423 167 S N 0.225 115.931 115.700 0.010 0.000 2.383 167 S HA -0.151 4.319 4.470 0.001 0.000 0.229 167 S C 2.189 176.846 174.600 0.095 0.000 1.030 167 S CA 0.980 59.207 58.200 0.045 0.000 1.002 167 S CB -0.551 62.657 63.200 0.013 0.000 0.829 167 S HN 0.559 nan 8.310 nan 0.000 0.467 168 c N 1.926 120.540 118.600 0.023 0.000 2.466 168 c HA 0.040 4.611 4.570 0.001 0.000 0.278 168 c C 2.473 176.645 174.090 0.136 0.000 1.288 168 c CA 0.697 57.079 56.329 0.088 0.000 1.722 168 c CB -1.043 41.459 42.510 -0.014 0.000 2.017 168 c HN 0.527 nan 8.230 nan 0.000 0.488 169 K N 0.354 120.809 120.400 0.092 0.000 2.097 169 K HA -0.085 4.235 4.320 0.001 0.000 0.206 169 K C 1.854 178.511 176.600 0.094 0.000 1.049 169 K CA 1.333 57.678 56.287 0.097 0.000 0.933 169 K CB -0.279 32.262 32.500 0.069 0.000 0.717 169 K HN 0.535 nan 8.250 nan 0.000 0.442 170 L N 0.983 122.257 121.223 0.085 0.000 2.141 170 L HA -0.156 4.185 4.340 0.001 0.000 0.209 170 L C 2.517 179.438 176.870 0.085 0.000 1.094 170 L CA 1.276 56.160 54.840 0.073 0.000 0.763 170 L CB -0.507 41.591 42.059 0.065 0.000 0.908 170 L HN 0.263 nan 8.230 nan 0.000 0.437 171 S N -2.270 113.509 115.700 0.131 0.000 2.496 171 S HA -0.023 4.447 4.470 0.001 0.000 0.224 171 S C 1.098 175.762 174.600 0.107 0.000 0.996 171 S CA -0.049 58.224 58.200 0.121 0.000 0.927 171 S CB -0.001 63.319 63.200 0.200 0.000 0.774 171 S HN 0.241 nan 8.310 nan 0.000 0.524 172 S N 0.527 116.311 115.700 0.140 0.000 2.508 172 S HA 0.484 4.955 4.470 0.001 0.000 0.284 172 S C 0.739 175.414 174.600 0.125 0.000 1.192 172 S CA -0.667 57.650 58.200 0.194 0.000 1.070 172 S CB 1.267 64.635 63.200 0.279 0.000 1.004 172 S HN 0.341 nan 8.310 nan 0.000 0.493 173 S N 3.377 119.139 115.700 0.104 0.000 2.527 173 S HA 0.249 4.719 4.470 0.001 0.000 0.222 173 S C -0.357 173.965 174.600 -0.464 0.000 0.985 173 S CA 0.327 58.405 58.200 -0.203 0.000 0.921 173 S CB -0.199 62.797 63.200 -0.340 0.000 0.772 173 S HN 0.659 nan 8.310 nan 0.000 0.529 174 F N 0.296 120.295 119.950 0.083 0.000 2.561 174 F HA 0.528 5.053 4.527 -0.003 0.000 0.321 174 F C -0.137 175.722 175.800 0.098 0.000 1.065 174 F CA -1.560 56.441 58.000 0.001 0.000 0.934 174 F CB 0.550 39.407 39.000 -0.239 0.000 1.215 174 F HN -0.192 nan 8.300 nan 0.000 0.471 175 I N 3.561 124.259 120.570 0.214 0.000 2.683 175 I HA -0.045 4.126 4.170 0.001 0.000 0.286 175 I C -0.070 176.199 176.117 0.252 0.000 1.175 175 I CA 0.267 61.671 61.300 0.172 0.000 1.429 175 I CB -0.212 37.849 38.000 0.102 0.000 1.371 175 I HN 0.170 nan 8.210 nan 0.000 0.569 176 I N 6.443 127.148 120.570 0.225 0.000 2.291 176 I HA 0.152 4.323 4.170 0.001 0.000 0.290 176 I C 0.865 177.065 176.117 0.139 0.000 1.050 176 I CA -0.314 61.121 61.300 0.224 0.000 1.245 176 I CB 0.093 38.194 38.000 0.169 0.000 1.405 176 I HN 0.653 nan 8.210 nan 0.000 0.478 177 T N 3.222 117.854 114.554 0.131 0.000 2.788 177 T HA 0.126 4.476 4.350 0.001 0.000 0.280 177 T C 1.242 175.954 174.700 0.020 0.000 0.984 177 T CA -0.587 61.548 62.100 0.058 0.000 0.972 177 T CB 1.036 69.919 68.868 0.025 0.000 1.039 177 T HN 0.612 nan 8.240 nan 0.000 0.530 178 Q N 0.825 120.606 119.800 -0.032 0.000 2.439 178 Q HA -0.133 4.208 4.340 0.001 0.000 0.211 178 Q C 0.479 176.417 176.000 -0.104 0.000 0.978 178 Q CA 1.279 57.045 55.803 -0.062 0.000 0.897 178 Q CB -0.514 28.174 28.738 -0.083 0.000 0.956 178 Q HN 0.657 nan 8.270 nan 0.000 0.483 179 N N 0.022 118.646 118.700 -0.127 0.000 2.268 179 N HA 0.251 4.991 4.740 0.001 0.000 0.204 179 N C -0.178 175.374 175.510 0.071 0.000 1.124 179 N CA 0.232 53.210 53.050 -0.121 0.000 0.838 179 N CB 0.427 38.757 38.487 -0.262 0.000 0.994 179 N HN 0.330 nan 8.380 nan 0.000 0.489 180 M N 0.147 119.803 119.600 0.093 0.000 2.591 180 M HA 0.479 4.960 4.480 0.001 0.000 0.306 180 M C -0.952 175.458 176.300 0.185 0.000 1.190 180 M CA -1.058 54.314 55.300 0.119 0.000 0.889 180 M CB 2.416 35.093 32.600 0.129 0.000 1.728 180 M HN -0.052 nan 8.290 nan 0.000 0.458 181 F N -0.876 119.092 119.950 0.030 0.000 2.664 181 F HA 0.911 5.439 4.527 0.002 0.000 0.317 181 F C -1.551 174.263 175.800 0.024 0.000 1.108 181 F CA -1.252 56.753 58.000 0.009 0.000 0.957 181 F CB 0.971 39.971 39.000 0.000 0.000 1.365 181 F HN 0.561 nan 8.300 nan 0.000 0.475 182 c N 1.739 120.449 118.600 0.183 0.000 2.493 182 c HA 1.016 5.586 4.570 0.001 0.000 0.326 182 c C -0.039 174.129 174.090 0.131 0.000 1.200 182 c CA -0.355 55.999 56.329 0.041 0.000 1.739 182 c CB 0.559 43.039 42.510 -0.050 0.000 2.300 182 c HN 1.159 nan 8.230 nan 0.000 0.500 183 A N 1.357 124.250 122.820 0.122 0.000 2.594 183 A HA 1.006 5.327 4.320 0.001 0.000 0.295 183 A C -0.131 177.562 177.584 0.181 0.000 1.071 183 A CA 0.389 52.472 52.037 0.078 0.000 0.685 183 A CB 1.207 20.142 19.000 -0.108 0.000 1.285 183 A HN 2.517 nan 8.150 nan 0.000 0.405 184 G N -0.306 108.575 108.800 0.135 0.000 2.250 184 G HA2 0.320 4.281 3.960 0.001 0.000 0.196 184 G HA3 0.320 4.281 3.960 0.001 0.000 0.196 184 G C 1.069 176.108 174.900 0.232 0.000 1.308 184 G CA 0.750 45.963 45.100 0.189 0.000 1.207 184 G HN 2.258 nan 8.290 nan 0.000 0.505 185 T N -0.519 114.023 114.554 -0.020 0.000 2.858 185 T HA -0.242 4.109 4.350 0.001 0.000 0.263 185 T C 1.200 175.897 174.700 -0.005 0.000 1.072 185 T CA 2.402 64.489 62.100 -0.023 0.000 1.141 185 T CB -0.399 68.463 68.868 -0.011 0.000 0.821 185 T HN 0.753 nan 8.240 nan 0.000 0.517 186 K N 1.301 121.709 120.400 0.013 0.000 2.484 186 K HA 0.008 4.329 4.320 0.001 0.000 0.280 186 K C -0.020 176.590 176.600 0.017 0.000 1.013 186 K CA -0.038 56.260 56.287 0.019 0.000 1.029 186 K CB 0.284 32.802 32.500 0.031 0.000 0.902 186 K HN 0.128 nan 8.250 nan 0.000 0.481 187 Q N 3.416 123.225 119.800 0.014 0.000 3.223 187 Q HA 0.068 4.409 4.340 0.001 0.000 0.299 187 Q C -1.220 174.796 176.000 0.026 0.000 1.385 187 Q CA 0.576 56.389 55.803 0.017 0.000 0.942 187 Q CB 0.151 28.896 28.738 0.013 0.000 1.748 187 Q HN 0.398 nan 8.270 nan 0.000 0.523 188 E N 0.233 120.452 120.200 0.032 0.000 2.292 188 E HA 0.532 4.883 4.350 0.001 0.000 0.272 188 E C -1.279 175.351 176.600 0.050 0.000 0.881 188 E CA -0.694 55.730 56.400 0.040 0.000 0.754 188 E CB 1.904 31.627 29.700 0.038 0.000 1.201 188 E HN 0.097 nan 8.360 nan 0.000 0.425 189 D N 0.300 120.732 120.400 0.054 0.000 2.798 189 D HA 0.368 5.008 4.640 0.001 0.000 0.265 189 D C -1.476 174.860 176.300 0.061 0.000 1.223 189 D CA -0.341 53.697 54.000 0.064 0.000 0.743 189 D CB 1.328 42.151 40.800 0.039 0.000 1.276 189 D HN 0.458 nan 8.370 nan 0.000 0.421 190 A N 0.072 122.933 122.820 0.068 0.000 2.280 190 A HA 0.700 5.021 4.320 0.001 0.000 0.268 190 A C 0.158 177.749 177.584 0.012 0.000 1.111 190 A CA 0.008 52.072 52.037 0.045 0.000 0.814 190 A CB 0.542 19.564 19.000 0.038 0.000 1.093 190 A HN 0.704 nan 8.150 nan 0.000 0.498 191 c N -1.850 116.759 118.600 0.015 0.000 3.293 191 c HA 0.529 5.100 4.570 0.001 0.000 0.362 191 c C -0.275 173.832 174.090 0.030 0.000 1.539 191 c CA -0.499 55.838 56.329 0.014 0.000 1.201 191 c CB 0.898 43.417 42.510 0.015 0.000 1.770 191 c HN 1.062 nan 8.230 nan 0.000 0.440 192 Q N 0.427 120.248 119.800 0.034 0.000 2.315 192 Q HA 0.394 4.735 4.340 0.001 0.000 0.289 192 Q C 1.128 177.168 176.000 0.066 0.000 1.044 192 Q CA 2.047 57.886 55.803 0.061 0.000 0.920 192 Q CB 0.355 29.123 28.738 0.051 0.000 1.214 192 Q HN 1.606 nan 8.270 nan 0.000 0.392 193 G N 3.475 112.330 108.800 0.091 0.000 2.284 193 G HA2 -0.239 3.722 3.960 0.001 0.000 0.230 193 G HA3 -0.239 3.722 3.960 0.001 0.000 0.230 193 G C 0.466 175.408 174.900 0.072 0.000 1.021 193 G CA 0.262 45.412 45.100 0.083 0.000 0.619 193 G HN 0.746 nan 8.290 nan 0.000 0.510 194 D N 1.330 121.771 120.400 0.069 0.000 2.323 194 D HA 0.163 4.803 4.640 0.001 0.000 0.209 194 D C 1.399 177.734 176.300 0.059 0.000 0.973 194 D CA 0.889 54.928 54.000 0.065 0.000 0.874 194 D CB -0.009 40.825 40.800 0.058 0.000 0.930 194 D HN 0.444 nan 8.370 nan 0.000 0.521 195 S N -0.272 115.472 115.700 0.074 0.000 2.573 195 S HA 0.280 4.751 4.470 0.001 0.000 0.297 195 S C 1.598 176.196 174.600 -0.004 0.000 1.280 195 S CA 0.613 58.870 58.200 0.096 0.000 1.061 195 S CB 0.926 64.275 63.200 0.248 0.000 0.812 195 S HN 0.457 nan 8.310 nan 0.000 0.500 196 G N 1.910 110.704 108.800 -0.010 0.000 2.225 196 G HA2 -0.179 3.782 3.960 0.001 0.000 0.254 196 G HA3 -0.179 3.782 3.960 0.001 0.000 0.254 196 G C 0.421 175.336 174.900 0.025 0.000 0.988 196 G CA -0.020 45.049 45.100 -0.053 0.000 0.625 196 G HN 1.150 nan 8.290 nan 0.000 0.527 197 G N 0.261 109.100 108.800 0.065 0.000 2.563 197 G HA2 0.628 4.588 3.960 0.001 0.000 0.283 197 G HA3 0.628 4.588 3.960 0.001 0.000 0.283 197 G C -2.503 172.499 174.900 0.170 0.000 1.309 197 G CA -0.693 44.472 45.100 0.109 0.000 1.022 197 G HN 0.248 nan 8.290 nan 0.000 0.501 198 P HA 0.150 nan 4.420 nan 0.000 0.280 198 P C -0.745 176.702 177.300 0.244 0.000 1.244 198 P CA -0.017 63.212 63.100 0.215 0.000 0.784 198 P CB 0.803 32.651 31.700 0.247 0.000 0.913 199 H N 3.711 122.871 119.070 0.151 0.000 2.595 199 H HA 0.441 4.998 4.556 0.001 0.000 0.313 199 H C -1.028 174.342 175.328 0.069 0.000 1.023 199 H CA -0.668 55.425 56.048 0.075 0.000 1.218 199 H CB 0.860 30.615 29.762 -0.013 0.000 1.403 199 H HN 0.179 nan 8.280 nan 0.000 0.477 200 V N 2.789 122.636 119.914 -0.111 0.000 2.960 200 V HA 0.670 4.791 4.120 0.001 0.000 0.315 200 V C -0.222 175.859 176.094 -0.021 0.000 1.087 200 V CA -0.773 61.522 62.300 -0.008 0.000 0.982 200 V CB 1.891 33.661 31.823 -0.089 0.000 1.039 200 V HN 0.720 nan 8.190 nan 0.000 0.437 201 T N 2.829 117.451 114.554 0.113 0.000 2.824 201 T HA 0.512 4.863 4.350 0.001 0.000 0.282 201 T C -0.349 174.416 174.700 0.108 0.000 0.993 201 T CA -0.454 61.716 62.100 0.117 0.000 0.967 201 T CB 1.382 70.353 68.868 0.172 0.000 0.960 201 T HN 0.931 nan 8.240 nan 0.000 0.441 202 R N 2.689 123.169 120.500 -0.033 0.000 2.308 202 R HA 0.526 4.867 4.340 0.001 0.000 0.305 202 R C -1.484 174.837 176.300 0.036 0.000 1.053 202 R CA -0.398 55.522 56.100 -0.300 0.000 0.957 202 R CB 0.385 30.382 30.300 -0.504 0.000 1.022 202 R HN 0.584 nan 8.270 nan 0.000 0.461 203 F N 4.520 124.455 119.950 -0.024 0.000 2.617 203 F HA 0.255 4.782 4.527 0.001 0.000 0.325 203 F C -0.579 175.283 175.800 0.104 0.000 1.179 203 F CA -0.678 57.374 58.000 0.087 0.000 0.965 203 F CB 1.157 40.287 39.000 0.216 0.000 1.232 203 F HN 0.698 nan 8.300 nan 0.000 0.461 204 K N 5.362 125.494 120.400 -0.446 0.000 3.278 204 K HA -0.255 4.065 4.320 0.001 0.000 0.270 204 K C -0.401 176.149 176.600 -0.084 0.000 0.955 204 K CA 1.165 57.289 56.287 -0.271 0.000 0.723 204 K CB -1.066 31.280 32.500 -0.256 0.000 1.382 204 K HN 0.864 nan 8.250 nan 0.000 0.461 205 D N -1.846 118.488 120.400 -0.111 0.000 3.076 205 D HA -0.130 4.510 4.640 0.001 0.000 0.218 205 D C -0.502 175.789 176.300 -0.015 0.000 1.156 205 D CA 2.001 55.968 54.000 -0.055 0.000 0.921 205 D CB -0.929 39.879 40.800 0.014 0.000 1.113 205 D HN 0.474 nan 8.370 nan 0.000 0.418 206 T N 0.203 114.719 114.554 -0.064 0.000 2.841 206 T HA 0.506 4.856 4.350 0.001 0.000 0.283 206 T C -0.388 174.163 174.700 -0.248 0.000 1.000 206 T CA -0.477 61.582 62.100 -0.069 0.000 0.977 206 T CB 1.295 70.141 68.868 -0.037 0.000 0.979 206 T HN -0.120 nan 8.240 nan 0.000 0.446 207 Y N 1.948 122.060 120.300 -0.314 0.000 2.331 207 Y HA 0.593 5.143 4.550 0.001 0.000 0.338 207 Y C -0.405 175.130 175.900 -0.608 0.000 0.976 207 Y CA -1.131 56.748 58.100 -0.367 0.000 1.137 207 Y CB 0.727 38.839 38.460 -0.579 0.000 1.172 207 Y HN 0.532 nan 8.280 nan 0.000 0.478 208 F N 1.591 121.511 119.950 -0.049 0.000 2.469 208 F HA 0.493 5.020 4.527 0.001 0.000 0.332 208 F C -0.220 175.556 175.800 -0.039 0.000 1.103 208 F CA -1.373 56.612 58.000 -0.025 0.000 0.979 208 F CB 1.221 40.276 39.000 0.092 0.000 1.137 208 F HN 0.056 nan 8.300 nan 0.000 0.463 209 V N 2.361 122.348 119.914 0.122 0.000 2.485 209 V HA 0.085 4.206 4.120 0.001 0.000 0.287 209 V C 0.695 176.917 176.094 0.213 0.000 1.022 209 V CA 0.785 63.160 62.300 0.124 0.000 1.067 209 V CB 0.423 32.313 31.823 0.112 0.000 0.967 209 V HN 1.050 nan 8.190 nan 0.000 0.479 210 T N 0.625 115.345 114.554 0.275 0.000 2.958 210 T HA 0.457 4.808 4.350 0.001 0.000 0.256 210 T C 0.584 175.489 174.700 0.342 0.000 0.983 210 T CA 0.396 62.659 62.100 0.272 0.000 0.924 210 T CB 0.807 69.853 68.868 0.296 0.000 1.136 210 T HN 0.954 nan 8.240 nan 0.000 0.506 211 G N 0.556 109.597 108.800 0.401 0.000 2.660 211 G HA2 0.660 4.621 3.960 0.001 0.000 0.290 211 G HA3 0.660 4.621 3.960 0.001 0.000 0.290 211 G C -2.031 173.066 174.900 0.329 0.000 1.432 211 G CA -0.979 44.348 45.100 0.379 0.000 0.807 211 G HN 0.311 nan 8.290 nan 0.000 0.485 212 I N 0.713 121.449 120.570 0.277 0.000 2.436 212 I HA 0.283 4.454 4.170 0.001 0.000 0.289 212 I C 0.106 176.343 176.117 0.201 0.000 1.010 212 I CA -1.097 60.338 61.300 0.224 0.000 1.098 212 I CB 2.264 40.346 38.000 0.137 0.000 1.266 212 I HN 0.156 nan 8.210 nan 0.000 0.434 213 V N 5.279 125.306 119.914 0.188 0.000 2.475 213 V HA -0.051 4.070 4.120 0.001 0.000 0.292 213 V C 0.885 176.963 176.094 -0.027 0.000 1.003 213 V CA 0.797 63.071 62.300 -0.043 0.000 1.120 213 V CB 0.692 32.533 31.823 0.030 0.000 0.937 213 V HN 0.980 nan 8.190 nan 0.000 0.476 214 S N 5.274 120.886 115.700 -0.147 0.000 2.942 214 S HA 0.350 4.820 4.470 0.001 0.000 0.220 214 S C -0.031 174.745 174.600 0.292 0.000 0.945 214 S CA 0.047 58.349 58.200 0.171 0.000 0.851 214 S CB 0.526 63.837 63.200 0.186 0.000 0.820 214 S HN 0.879 nan 8.310 nan 0.000 0.624 215 W N -0.237 120.982 121.300 -0.134 0.000 2.989 215 W HA 0.625 5.290 4.660 0.009 0.000 0.344 215 W C -0.783 175.602 176.519 -0.224 0.000 1.233 215 W CA -0.635 56.591 57.345 -0.198 0.000 1.187 215 W CB 0.391 29.655 29.460 -0.327 0.000 1.443 215 W HN 0.545 nan 8.180 nan 0.000 0.573 216 G N 0.416 109.255 108.800 0.066 0.000 2.616 216 G HA2 0.376 4.337 3.960 0.001 0.000 0.294 216 G HA3 0.376 4.337 3.960 0.001 0.000 0.294 216 G C -1.893 173.077 174.900 0.118 0.000 1.489 216 G CA -0.959 44.100 45.100 -0.069 0.000 0.836 216 G HN 0.415 nan 8.290 nan 0.000 0.527 217 E N 0.967 121.252 120.200 0.142 0.000 1.858 217 E HA 0.437 4.787 4.350 0.001 0.000 0.267 217 E C 0.988 177.626 176.600 0.063 0.000 1.215 217 E CA 0.755 57.242 56.400 0.145 0.000 0.952 217 E CB 0.606 30.432 29.700 0.210 0.000 1.058 217 E HN 1.399 nan 8.360 nan 0.000 0.407 221 A N 1.823 124.645 122.820 0.003 0.000 2.826 221 A HA -0.243 4.077 4.320 0.001 0.000 0.274 221 A C 1.250 178.823 177.584 -0.018 0.000 1.443 221 A CA 2.042 54.079 52.037 0.000 0.000 0.833 221 A CB -1.309 17.704 19.000 0.022 0.000 1.023 221 A HN 0.930 nan 8.150 nan 0.000 0.600 222 R N -0.889 119.593 120.500 -0.031 0.000 0.783 222 R HA 0.304 4.645 4.340 0.001 0.000 0.060 222 R C 2.058 178.311 176.300 -0.079 0.000 0.533 222 R CA 0.510 56.586 56.100 -0.039 0.000 2.119 222 R CB -0.725 29.558 30.300 -0.029 0.000 0.516 222 R HN 1.375 nan 8.270 nan 0.000 0.787 223 G N 1.617 110.301 108.800 -0.192 0.000 2.357 223 G HA2 -0.309 3.651 3.960 0.001 0.000 0.312 223 G HA3 -0.309 3.651 3.960 0.001 0.000 0.312 223 G C -0.090 174.605 174.900 -0.343 0.000 0.999 223 G CA 1.317 46.280 45.100 -0.230 0.000 0.715 223 G HN 0.182 nan 8.290 nan 0.000 0.526 224 K N -1.074 119.081 120.400 -0.407 0.000 2.385 224 K HA 0.634 4.954 4.320 0.001 0.000 0.248 224 K C -0.906 175.377 176.600 -0.528 0.000 0.955 224 K CA -0.786 55.280 56.287 -0.369 0.000 0.816 224 K CB 1.754 34.175 32.500 -0.132 0.000 1.250 224 K HN 0.115 nan 8.250 nan 0.000 0.434 225 Y N -1.044 119.230 120.300 -0.044 0.000 2.621 225 Y HA 0.495 5.045 4.550 0.000 0.000 0.334 225 Y C 1.069 176.881 175.900 -0.146 0.000 1.074 225 Y CA -0.947 57.118 58.100 -0.059 0.000 1.149 225 Y CB 1.288 39.725 38.460 -0.038 0.000 1.302 225 Y HN 0.690 nan 8.280 nan 0.000 0.501 226 G N 1.462 110.305 108.800 0.070 0.000 2.390 226 G HA2 0.497 4.457 3.960 0.001 0.000 0.270 226 G HA3 0.497 4.457 3.960 0.001 0.000 0.270 226 G C -0.935 173.757 174.900 -0.347 0.000 1.211 226 G CA -0.346 44.650 45.100 -0.173 0.000 0.842 226 G HN 0.312 nan 8.290 nan 0.000 0.519 227 I N 1.707 121.806 120.570 -0.785 0.000 2.354 227 I HA 0.374 4.544 4.170 0.001 0.000 0.292 227 I C -0.879 174.683 176.117 -0.924 0.000 0.989 227 I CA -1.361 59.406 61.300 -0.889 0.000 1.188 227 I CB 1.013 38.026 38.000 -1.645 0.000 1.342 227 I HN 0.355 nan 8.210 nan 0.000 0.457 228 Y N 2.682 122.557 120.300 -0.708 0.000 2.485 228 Y HA 0.377 4.928 4.550 0.002 0.000 0.345 228 Y C 0.843 176.460 175.900 -0.472 0.000 0.998 228 Y CA -0.839 56.855 58.100 -0.678 0.000 1.059 228 Y CB 1.681 39.419 38.460 -1.203 0.000 1.234 228 Y HN 0.428 nan 8.280 nan 0.000 0.461 229 T N 2.691 117.238 114.554 -0.012 0.000 2.888 229 T HA 0.035 4.385 4.350 0.001 0.000 0.301 229 T C 0.091 174.954 174.700 0.273 0.000 1.001 229 T CA -0.407 61.776 62.100 0.138 0.000 1.147 229 T CB 0.101 69.056 68.868 0.145 0.000 0.931 229 T HN 0.396 nan 8.240 nan 0.000 0.541 230 K N 3.971 124.587 120.400 0.360 0.000 2.171 230 K HA 0.188 4.509 4.320 0.001 0.000 0.274 230 K C 1.034 177.831 176.600 0.328 0.000 1.110 230 K CA -0.319 56.228 56.287 0.433 0.000 0.952 230 K CB -0.178 32.481 32.500 0.265 0.000 1.309 230 K HN 0.386 nan 8.250 nan 0.000 0.414 231 V N 2.747 122.873 119.914 0.353 0.000 2.469 231 V HA -0.273 3.848 4.120 0.001 0.000 0.251 231 V C 2.239 178.472 176.094 0.233 0.000 1.064 231 V CA 2.381 64.884 62.300 0.338 0.000 1.066 231 V CB -0.737 31.256 31.823 0.284 0.000 0.667 231 V HN 0.942 nan 8.190 nan 0.000 0.461 232 T N -1.423 113.195 114.554 0.107 0.000 2.929 232 T HA -0.077 4.273 4.350 0.001 0.000 0.271 232 T C 1.733 176.414 174.700 -0.031 0.000 1.085 232 T CA 1.216 63.333 62.100 0.028 0.000 1.125 232 T CB -0.335 68.499 68.868 -0.056 0.000 0.874 232 T HN 0.481 nan 8.240 nan 0.000 0.494 233 A N 0.168 122.905 122.820 -0.138 0.000 2.167 233 A HA 0.394 4.714 4.320 0.001 0.000 0.214 233 A C 1.198 178.489 177.584 -0.489 0.000 1.151 233 A CA 0.235 52.034 52.037 -0.396 0.000 0.735 233 A CB -0.559 18.037 19.000 -0.673 0.000 0.802 233 A HN 0.550 nan 8.150 nan 0.000 0.467 234 F N -1.142 118.881 119.950 0.123 0.000 2.735 234 F HA 0.344 4.871 4.527 0.001 0.000 0.308 234 F C 1.210 177.182 175.800 0.286 0.000 1.112 234 F CA -0.500 57.632 58.000 0.220 0.000 1.235 234 F CB -0.047 39.058 39.000 0.176 0.000 1.027 234 F HN 0.030 nan 8.300 nan 0.000 0.528 235 L N -0.144 121.261 121.223 0.304 0.000 2.093 235 L HA -0.190 4.150 4.340 0.001 0.000 0.208 235 L C 2.184 179.191 176.870 0.228 0.000 1.085 235 L CA 1.523 56.510 54.840 0.245 0.000 0.755 235 L CB -0.377 41.776 42.059 0.155 0.000 0.904 235 L HN 0.112 nan 8.230 nan 0.000 0.435 236 K N -1.140 119.395 120.400 0.225 0.000 2.097 236 K HA -0.216 4.105 4.320 0.001 0.000 0.205 236 K C 1.898 178.638 176.600 0.233 0.000 1.050 236 K CA 1.571 57.969 56.287 0.185 0.000 0.938 236 K CB -0.298 32.299 32.500 0.161 0.000 0.718 236 K HN 0.279 nan 8.250 nan 0.000 0.442 237 W N 1.928 123.340 121.300 0.188 0.000 2.358 237 W HA -0.121 4.539 4.660 0.001 0.000 0.303 237 W C 1.567 178.162 176.519 0.127 0.000 1.208 237 W CA 1.293 58.756 57.345 0.198 0.000 1.274 237 W CB -0.098 29.594 29.460 0.386 0.000 1.138 237 W HN -0.104 nan 8.180 nan 0.000 0.515 238 I N 0.413 121.234 120.570 0.418 0.000 2.179 238 I HA -0.313 3.857 4.170 0.001 0.000 0.242 238 I C 2.144 178.213 176.117 -0.080 0.000 1.088 238 I CA 2.095 63.491 61.300 0.161 0.000 1.357 238 I CB -0.746 37.423 38.000 0.281 0.000 1.051 238 I HN -0.036 nan 8.210 nan 0.000 0.409 239 D N 0.795 121.189 120.400 -0.010 0.000 2.123 239 D HA -0.192 4.449 4.640 0.001 0.000 0.196 239 D C 2.361 178.572 176.300 -0.147 0.000 0.992 239 D CA 1.469 55.431 54.000 -0.064 0.000 0.833 239 D CB 0.083 40.883 40.800 -0.000 0.000 0.954 239 D HN 0.141 nan 8.370 nan 0.000 0.455 240 R N -0.234 120.168 120.500 -0.165 0.000 2.081 240 R HA -0.022 4.318 4.340 0.001 0.000 0.235 240 R C 2.452 178.563 176.300 -0.315 0.000 1.131 240 R CA 1.291 57.266 56.100 -0.209 0.000 0.960 240 R CB -0.264 29.914 30.300 -0.202 0.000 0.856 240 R HN 0.099 nan 8.270 nan 0.000 0.436 241 S N 0.932 116.340 115.700 -0.487 0.000 2.423 241 S HA -0.029 4.442 4.470 0.001 0.000 0.231 241 S C 1.647 175.978 174.600 -0.448 0.000 1.014 241 S CA 1.035 58.918 58.200 -0.529 0.000 0.965 241 S CB 0.025 62.747 63.200 -0.796 0.000 0.785 241 S HN 0.276 nan 8.310 nan 0.000 0.495 242 M N 0.700 119.962 119.600 -0.564 0.000 2.633 242 M HA 0.149 4.629 4.480 0.001 0.000 0.226 242 M C 0.104 176.179 176.300 -0.375 0.000 1.137 242 M CA 0.552 55.286 55.300 -0.943 0.000 1.020 242 M CB -0.051 32.032 32.600 -0.863 0.000 1.675 242 M HN 0.094 nan 8.290 nan 0.000 0.500 243 K N 0.000 120.275 120.400 -0.209 0.000 2.780 243 K HA 0.000 4.321 4.320 0.001 0.000 0.191 243 K CA 0.000 56.234 56.287 -0.087 0.000 0.838 243 K CB 0.000 32.449 32.500 -0.085 0.000 1.064 243 K HN 0.000 nan 8.250 nan 0.000 0.543