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 2w3i_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAELMTQKT GIVSGFGRTH XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEXGcARGKY GIYTKVTAFL KWIDRSMKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.064 176.117 -0.088 0.000 1.063 16 I CA 0.000 61.271 61.300 -0.048 0.000 1.566 16 I CB 0.000 37.966 38.000 -0.056 0.000 1.214 17 V N 5.387 125.252 119.914 -0.081 0.000 2.406 17 V HA 0.761 4.876 4.120 -0.009 0.000 0.272 17 V C 1.107 177.149 176.094 -0.087 0.000 1.043 17 V CA 0.916 63.140 62.300 -0.127 0.000 0.915 17 V CB 0.526 32.305 31.823 -0.074 0.000 0.988 17 V HN 1.176 nan 8.190 nan 0.000 0.466 18 G N 4.105 112.840 108.800 -0.109 0.000 2.528 18 G HA2 0.259 4.214 3.960 -0.009 0.000 0.262 18 G HA3 0.259 4.214 3.960 -0.009 0.000 0.262 18 G C 0.678 175.548 174.900 -0.050 0.000 1.200 18 G CA -0.188 44.879 45.100 -0.055 0.000 0.951 18 G HN 2.370 nan 8.290 nan 0.000 0.566 19 G N -2.057 106.725 108.800 -0.029 0.000 2.601 19 G HA2 0.270 4.225 3.960 -0.009 0.000 0.252 19 G HA3 0.270 4.225 3.960 -0.009 0.000 0.252 19 G C -0.211 174.669 174.900 -0.033 0.000 1.294 19 G CA 1.212 46.295 45.100 -0.029 0.000 0.912 19 G HN 1.684 nan 8.290 nan 0.000 0.574 20 Q N -0.340 119.435 119.800 -0.041 0.000 2.495 20 Q HA 0.486 4.820 4.340 -0.009 0.000 0.287 20 Q C -0.243 175.718 176.000 -0.064 0.000 1.078 20 Q CA -0.817 54.960 55.803 -0.043 0.000 0.793 20 Q CB 1.740 30.459 28.738 -0.031 0.000 1.459 20 Q HN 0.784 nan 8.270 nan 0.000 0.422 21 E N 0.310 120.471 120.200 -0.064 0.000 2.384 21 E HA 0.073 4.418 4.350 -0.009 0.000 0.266 21 E C -0.670 175.873 176.600 -0.096 0.000 1.012 21 E CA -0.121 56.229 56.400 -0.084 0.000 0.901 21 E CB 0.616 30.279 29.700 -0.062 0.000 0.967 21 E HN 0.450 nan 8.360 nan 0.000 0.435 22 c N 6.181 124.700 118.600 -0.134 0.000 2.651 22 c HA 0.121 4.686 4.570 -0.009 0.000 0.410 22 c C 0.591 174.611 174.090 -0.117 0.000 1.372 22 c CA -0.674 55.570 56.329 -0.143 0.000 1.707 22 c CB -0.804 41.587 42.510 -0.197 0.000 2.501 22 c HN 0.550 nan 8.230 nan 0.000 0.598 23 K N 1.786 122.126 120.400 -0.100 0.000 2.117 23 K HA 0.169 4.484 4.320 -0.009 0.000 0.240 23 K C 0.047 176.590 176.600 -0.096 0.000 1.031 23 K CA -0.450 55.789 56.287 -0.080 0.000 0.909 23 K CB 0.366 32.830 32.500 -0.059 0.000 1.097 23 K HN 0.596 nan 8.250 nan 0.000 0.492 24 D N 0.073 120.428 120.400 -0.075 0.000 2.520 24 D HA 0.082 4.716 4.640 -0.009 0.000 0.243 24 D C 1.013 177.252 176.300 -0.103 0.000 1.160 24 D CA 1.790 55.743 54.000 -0.078 0.000 0.877 24 D CB 0.024 40.793 40.800 -0.052 0.000 1.150 24 D HN 0.668 nan 8.370 nan 0.000 0.494 25 G N 3.641 112.359 108.800 -0.137 0.000 2.179 25 G HA2 -0.348 3.607 3.960 -0.009 0.000 0.260 25 G HA3 -0.348 3.607 3.960 -0.009 0.000 0.260 25 G C 1.023 175.760 174.900 -0.272 0.000 0.977 25 G CA 0.552 45.544 45.100 -0.179 0.000 0.641 25 G HN 0.599 nan 8.290 nan 0.000 0.533 26 E N -1.018 119.020 120.200 -0.269 0.000 2.216 26 E HA 0.082 4.426 4.350 -0.009 0.000 0.192 26 E C 0.809 177.079 176.600 -0.550 0.000 0.988 26 E CA 1.102 57.311 56.400 -0.318 0.000 0.834 26 E CB 0.063 29.642 29.700 -0.202 0.000 0.772 26 E HN 0.531 nan 8.360 nan 0.000 0.479 27 c N 1.310 119.530 118.600 -0.633 0.000 3.290 27 c HA 0.220 4.785 4.570 -0.009 0.000 0.206 27 c C -1.668 171.802 174.090 -1.033 0.000 1.639 27 c CA -1.017 54.785 56.329 -0.878 0.000 1.408 27 c CB 0.194 42.440 42.510 -0.439 0.000 2.197 27 c HN 0.279 nan 8.230 nan 0.000 0.508 28 P HA -0.052 nan 4.420 nan 0.000 0.233 28 P C 0.797 177.838 177.300 -0.433 0.000 1.167 28 P CA 1.040 63.736 63.100 -0.673 0.000 0.770 28 P CB -0.026 31.360 31.700 -0.522 0.000 0.837 29 W N -0.588 120.671 121.300 -0.069 0.000 3.256 29 W HA 0.376 5.030 4.660 -0.009 0.000 0.269 29 W C 0.604 177.126 176.519 0.006 0.000 1.310 29 W CA -0.614 56.709 57.345 -0.036 0.000 1.673 29 W CB -1.489 27.945 29.460 -0.044 0.000 1.115 29 W HN -0.132 nan 8.180 nan 0.000 0.686 30 Q N 2.557 122.357 119.800 0.001 0.000 2.297 30 Q HA 0.448 4.783 4.340 -0.009 0.000 0.267 30 Q C -0.313 175.753 176.000 0.111 0.000 1.006 30 Q CA 0.252 56.108 55.803 0.088 0.000 0.896 30 Q CB 0.882 29.625 28.738 0.008 0.000 1.186 30 Q HN 0.252 nan 8.270 nan 0.000 0.392 31 A N 3.944 126.843 122.820 0.131 0.000 2.354 31 A HA 0.778 5.093 4.320 -0.009 0.000 0.321 31 A C -1.711 175.922 177.584 0.081 0.000 1.125 31 A CA -0.746 51.353 52.037 0.103 0.000 0.799 31 A CB 1.262 20.318 19.000 0.095 0.000 1.293 31 A HN 0.687 nan 8.150 nan 0.000 0.452 32 L N 1.604 122.839 121.223 0.020 0.000 2.406 32 L HA 0.541 4.875 4.340 -0.009 0.000 0.272 32 L C -1.173 175.612 176.870 -0.142 0.000 0.980 32 L CA -0.258 54.534 54.840 -0.081 0.000 0.831 32 L CB 1.425 43.368 42.059 -0.194 0.000 1.253 32 L HN 0.620 nan 8.230 nan 0.000 0.406 33 L N 6.461 127.499 121.223 -0.308 0.000 2.290 33 L HA 0.489 4.823 4.340 -0.009 0.000 0.284 33 L C -0.028 176.580 176.870 -0.437 0.000 1.078 33 L CA -0.451 54.150 54.840 -0.398 0.000 0.815 33 L CB 0.774 42.320 42.059 -0.855 0.000 1.162 33 L HN 0.629 nan 8.230 nan 0.000 0.435 34 I N 0.350 120.932 120.570 0.020 0.000 2.509 34 I HA 0.491 4.655 4.170 -0.009 0.000 0.293 34 I C -0.358 176.014 176.117 0.425 0.000 1.020 34 I CA -0.958 60.448 61.300 0.177 0.000 1.088 34 I CB 1.890 39.930 38.000 0.067 0.000 1.267 34 I HN 0.544 nan 8.210 nan 0.000 0.430 35 N N 4.340 123.297 118.700 0.428 0.000 2.327 35 N HA 0.055 4.790 4.740 -0.009 0.000 0.257 35 N C 0.815 176.419 175.510 0.157 0.000 1.281 35 N CA -0.333 52.880 53.050 0.272 0.000 0.942 35 N CB 0.233 38.778 38.487 0.097 0.000 1.199 35 N HN 0.732 nan 8.380 nan 0.000 0.532 36 E N -0.950 119.308 120.200 0.098 0.000 2.267 36 E HA -0.235 4.109 4.350 -0.009 0.000 0.197 36 E C 0.079 176.707 176.600 0.046 0.000 0.998 36 E CA 1.318 57.754 56.400 0.060 0.000 0.830 36 E CB -0.325 29.397 29.700 0.037 0.000 0.751 36 E HN 0.640 nan 8.360 nan 0.000 0.491 37 E N 0.787 121.016 120.200 0.049 0.000 2.476 37 E HA 0.046 4.391 4.350 -0.009 0.000 0.191 37 E C -0.323 176.302 176.600 0.040 0.000 1.064 37 E CA -0.099 56.324 56.400 0.038 0.000 0.866 37 E CB -0.203 29.517 29.700 0.033 0.000 0.952 37 E HN 0.174 nan 8.360 nan 0.000 0.492 38 N N 1.053 119.785 118.700 0.054 0.000 2.735 38 N HA -0.221 4.514 4.740 -0.009 0.000 0.248 38 N C -0.677 174.853 175.510 0.032 0.000 1.083 38 N CA 0.803 53.877 53.050 0.040 0.000 0.703 38 N CB -1.019 37.476 38.487 0.014 0.000 1.005 38 N HN 0.213 nan 8.380 nan 0.000 0.550 39 E N 0.002 120.245 120.200 0.072 0.000 2.158 39 E HA 0.559 4.904 4.350 -0.009 0.000 0.271 39 E C 0.330 176.997 176.600 0.112 0.000 0.911 39 E CA -0.537 55.903 56.400 0.067 0.000 0.767 39 E CB 1.038 30.786 29.700 0.080 0.000 1.120 39 E HN 0.285 nan 8.360 nan 0.000 0.405 40 G N 3.161 111.966 108.800 0.008 0.000 2.343 40 G HA2 0.265 4.220 3.960 -0.009 0.000 0.254 40 G HA3 0.265 4.220 3.960 -0.009 0.000 0.254 40 G C 0.145 175.084 174.900 0.064 0.000 1.277 40 G CA -0.107 44.958 45.100 -0.059 0.000 0.909 40 G HN 0.624 nan 8.290 nan 0.000 0.502 41 F N -0.301 119.633 119.950 -0.027 0.000 2.778 41 F HA 0.546 5.068 4.527 -0.008 0.000 0.314 41 F C 0.506 176.292 175.800 -0.023 0.000 1.073 41 F CA -1.127 56.864 58.000 -0.016 0.000 1.218 41 F CB 0.266 39.250 39.000 -0.027 0.000 1.037 41 F HN 0.470 nan 8.300 nan 0.000 0.594 42 c N 0.678 118.882 118.600 -0.659 0.000 3.291 42 c HA 0.831 5.396 4.570 -0.009 0.000 0.316 42 c C 0.694 174.593 174.090 -0.319 0.000 1.391 42 c CA -0.459 55.631 56.329 -0.398 0.000 1.394 42 c CB 1.215 43.448 42.510 -0.461 0.000 1.744 42 c HN 0.663 nan 8.230 nan 0.000 0.461 43 G N -0.229 108.483 108.800 -0.147 0.000 2.552 43 G HA2 0.783 4.738 3.960 -0.009 0.000 0.318 43 G HA3 0.783 4.738 3.960 -0.009 0.000 0.318 43 G C -0.428 174.438 174.900 -0.056 0.000 1.240 43 G CA 0.123 45.194 45.100 -0.049 0.000 1.002 43 G HN 1.313 nan 8.290 nan 0.000 0.493 44 G N -1.973 106.842 108.800 0.025 0.000 2.660 44 G HA2 0.556 4.511 3.960 -0.009 0.000 0.290 44 G HA3 0.556 4.511 3.960 -0.009 0.000 0.290 44 G C -1.304 173.670 174.900 0.122 0.000 1.432 44 G CA -0.400 44.734 45.100 0.056 0.000 0.807 44 G HN 0.660 nan 8.290 nan 0.000 0.485 45 T N 1.141 115.781 114.554 0.143 0.000 2.812 45 T HA 0.456 4.800 4.350 -0.009 0.000 0.282 45 T C 0.314 175.123 174.700 0.182 0.000 0.990 45 T CA -0.237 61.975 62.100 0.187 0.000 0.960 45 T CB 1.243 70.216 68.868 0.175 0.000 0.948 45 T HN 0.418 nan 8.240 nan 0.000 0.438 46 I N 4.094 124.788 120.570 0.207 0.000 2.505 46 I HA 0.075 4.240 4.170 -0.009 0.000 0.287 46 I C 1.020 177.242 176.117 0.175 0.000 1.104 46 I CA 0.096 61.510 61.300 0.190 0.000 1.387 46 I CB 0.529 38.642 38.000 0.189 0.000 1.404 46 I HN 0.605 nan 8.210 nan 0.000 0.528 47 L N 5.121 126.456 121.223 0.187 0.000 2.425 47 L HA 0.151 4.486 4.340 -0.009 0.000 0.215 47 L C 0.812 177.796 176.870 0.191 0.000 1.065 47 L CA 0.297 55.237 54.840 0.167 0.000 0.842 47 L CB -0.024 42.142 42.059 0.178 0.000 1.033 47 L HN 0.804 nan 8.230 nan 0.000 0.474 48 S N -2.017 113.847 115.700 0.272 0.000 2.703 48 S HA 0.091 4.555 4.470 -0.009 0.000 0.273 48 S C 0.390 175.209 174.600 0.365 0.000 1.178 48 S CA -0.362 58.047 58.200 0.348 0.000 0.838 48 S CB 1.167 64.581 63.200 0.358 0.000 1.178 48 S HN 0.245 nan 8.310 nan 0.000 0.494 49 E N 0.096 120.465 120.200 0.283 0.000 2.204 49 E HA -0.084 4.261 4.350 -0.009 0.000 0.195 49 E C 0.620 176.997 176.600 -0.373 0.000 0.990 49 E CA 1.233 57.533 56.400 -0.166 0.000 0.821 49 E CB -0.442 28.989 29.700 -0.449 0.000 0.750 49 E HN 0.563 nan 8.360 nan 0.000 0.477 50 F N -0.619 119.293 119.950 -0.063 0.000 2.720 50 F HA 0.285 4.806 4.527 -0.009 0.000 0.301 50 F C -0.056 175.496 175.800 -0.413 0.000 1.103 50 F CA -0.111 57.717 58.000 -0.287 0.000 1.291 50 F CB 0.600 39.351 39.000 -0.414 0.000 1.086 50 F HN -0.129 nan 8.300 nan 0.000 0.592 51 Y N 0.414 120.817 120.300 0.172 0.000 2.425 51 Y HA 0.550 5.094 4.550 -0.010 0.000 0.344 51 Y C -0.265 175.704 175.900 0.115 0.000 0.969 51 Y CA -1.571 56.611 58.100 0.136 0.000 1.052 51 Y CB 1.489 40.025 38.460 0.128 0.000 1.215 51 Y HN -0.353 nan 8.280 nan 0.000 0.451 52 I N 4.362 125.095 120.570 0.271 0.000 2.509 52 I HA 0.280 4.445 4.170 -0.009 0.000 0.293 52 I C -0.902 175.338 176.117 0.204 0.000 1.020 52 I CA -0.970 60.450 61.300 0.201 0.000 1.088 52 I CB 1.733 39.825 38.000 0.152 0.000 1.267 52 I HN 0.416 nan 8.210 nan 0.000 0.430 53 L N 5.532 126.861 121.223 0.176 0.000 2.289 53 L HA 0.670 5.004 4.340 -0.009 0.000 0.285 53 L C 0.074 177.011 176.870 0.111 0.000 1.049 53 L CA 0.791 55.728 54.840 0.161 0.000 0.804 53 L CB 1.388 43.547 42.059 0.166 0.000 1.195 53 L HN 0.814 nan 8.230 nan 0.000 0.428 54 T N 2.978 117.576 114.554 0.073 0.000 2.647 54 T HA 0.821 5.166 4.350 -0.009 0.000 0.295 54 T C -1.393 173.266 174.700 -0.070 0.000 1.126 54 T CA -0.055 62.040 62.100 -0.009 0.000 1.040 54 T CB 1.152 69.984 68.868 -0.060 0.000 1.472 54 T HN 0.835 nan 8.240 nan 0.000 0.500 55 A N 0.511 123.226 122.820 -0.176 0.000 2.306 55 A HA 0.745 5.060 4.320 -0.009 0.000 0.314 55 A C 1.450 178.778 177.584 -0.426 0.000 1.164 55 A CA 0.217 52.096 52.037 -0.264 0.000 0.822 55 A CB 0.480 19.312 19.000 -0.281 0.000 1.130 55 A HN 1.184 nan 8.150 nan 0.000 0.496 56 A N 1.264 123.773 122.820 -0.519 0.000 1.940 56 A HA -0.208 4.107 4.320 -0.009 0.000 0.219 56 A C 1.837 178.840 177.584 -0.968 0.000 1.176 56 A CA 2.003 53.598 52.037 -0.737 0.000 0.631 56 A CB -1.065 17.392 19.000 -0.905 0.000 0.814 56 A HN 1.118 nan 8.150 nan 0.000 0.446 57 H N -1.680 116.774 119.070 -1.026 0.000 2.491 57 H HA -0.076 4.475 4.556 -0.009 0.000 0.290 57 H C 1.862 177.059 175.328 -0.217 0.000 1.050 57 H CA 1.408 57.106 56.048 -0.584 0.000 1.309 57 H CB -0.838 28.710 29.762 -0.357 0.000 1.392 57 H HN 0.422 nan 8.280 nan 0.000 0.554 58 c N 1.248 119.405 118.600 -0.738 0.000 2.432 58 c HA 0.001 4.566 4.570 -0.009 0.000 0.282 58 c C 2.950 176.906 174.090 -0.223 0.000 1.388 58 c CA 0.295 56.398 56.329 -0.375 0.000 1.777 58 c CB -1.037 41.237 42.510 -0.392 0.000 1.882 58 c HN 0.518 nan 8.230 nan 0.000 0.520 59 L N -1.080 119.922 121.223 -0.369 0.000 2.465 59 L HA -0.067 4.268 4.340 -0.009 0.000 0.224 59 L C 0.634 177.377 176.870 -0.212 0.000 1.145 59 L CA 0.835 55.496 54.840 -0.300 0.000 0.834 59 L CB -0.458 41.395 42.059 -0.343 0.000 0.944 59 L HN 0.362 nan 8.230 nan 0.000 0.451 60 Y N 1.009 121.295 120.300 -0.025 0.000 2.960 60 Y HA 0.390 4.941 4.550 0.001 0.000 0.393 60 Y C 1.164 177.040 175.900 -0.040 0.000 1.118 60 Y CA -1.554 56.550 58.100 0.006 0.000 1.850 60 Y CB -1.343 37.151 38.460 0.057 0.000 1.827 60 Y HN 0.002 nan 8.280 nan 0.000 0.463 61 A N 0.946 123.546 122.820 -0.367 0.000 2.610 61 A HA -0.208 4.106 4.320 -0.009 0.000 0.250 61 A C 1.932 179.508 177.584 -0.013 0.000 0.978 61 A CA 0.716 52.550 52.037 -0.340 0.000 0.827 61 A CB 0.104 18.674 19.000 -0.717 0.000 0.867 61 A HN 0.783 nan 8.150 nan 0.000 0.495 62 K N 1.890 122.295 120.400 0.009 0.000 1.991 62 K HA -0.161 4.153 4.320 -0.009 0.000 0.212 62 K C 1.063 177.728 176.600 0.109 0.000 1.049 62 K CA 1.853 58.176 56.287 0.061 0.000 0.932 62 K CB 0.008 32.527 32.500 0.031 0.000 0.717 62 K HN 0.798 nan 8.250 nan 0.000 0.441 63 R N -0.464 120.100 120.500 0.107 0.000 2.744 63 R HA 0.328 4.662 4.340 -0.009 0.000 0.279 63 R C -1.522 174.902 176.300 0.207 0.000 0.977 63 R CA -0.735 55.418 56.100 0.087 0.000 0.906 63 R CB 1.150 31.456 30.300 0.010 0.000 1.197 63 R HN 0.125 nan 8.270 nan 0.000 0.463 64 F N -0.082 119.919 119.950 0.086 0.000 2.686 64 F HA 0.616 5.137 4.527 -0.010 0.000 0.311 64 F C -1.531 174.335 175.800 0.110 0.000 1.128 64 F CA -1.092 57.000 58.000 0.154 0.000 0.946 64 F CB 1.396 40.594 39.000 0.331 0.000 1.336 64 F HN 0.348 nan 8.300 nan 0.000 0.457 65 K N 0.856 121.421 120.400 0.274 0.000 2.346 65 K HA 0.839 5.153 4.320 -0.009 0.000 0.238 65 K C -1.735 175.009 176.600 0.241 0.000 1.039 65 K CA -1.359 55.016 56.287 0.147 0.000 0.861 65 K CB 2.746 35.290 32.500 0.073 0.000 1.278 65 K HN 0.491 nan 8.250 nan 0.000 0.460 66 V N 1.403 121.416 119.914 0.165 0.000 2.448 66 V HA 0.403 4.518 4.120 -0.009 0.000 0.295 66 V C -0.608 175.553 176.094 0.111 0.000 1.025 66 V CA -0.813 61.572 62.300 0.143 0.000 0.859 66 V CB 1.442 33.357 31.823 0.153 0.000 0.988 66 V HN 0.591 nan 8.190 nan 0.000 0.431 67 R N 3.317 123.851 120.500 0.057 0.000 2.338 67 R HA 0.751 5.086 4.340 -0.009 0.000 0.317 67 R C -0.735 175.600 176.300 0.059 0.000 0.968 67 R CA -0.391 55.733 56.100 0.039 0.000 0.849 67 R CB 1.681 31.961 30.300 -0.033 0.000 1.128 67 R HN 0.720 nan 8.270 nan 0.000 0.448 68 V N 1.436 121.407 119.914 0.096 0.000 2.919 68 V HA 0.834 4.949 4.120 -0.009 0.000 0.316 68 V C 0.733 176.868 176.094 0.068 0.000 1.077 68 V CA 0.097 62.453 62.300 0.093 0.000 0.977 68 V CB 1.502 33.397 31.823 0.120 0.000 1.039 68 V HN 0.934 nan 8.190 nan 0.000 0.441 69 G N 1.383 110.216 108.800 0.055 0.000 2.179 69 G HA2 -0.222 3.733 3.960 -0.009 0.000 0.260 69 G HA3 -0.222 3.733 3.960 -0.009 0.000 0.260 69 G C -0.073 174.851 174.900 0.039 0.000 0.977 69 G CA 0.465 45.585 45.100 0.033 0.000 0.641 69 G HN 1.110 nan 8.290 nan 0.000 0.533 70 D N -0.530 119.912 120.400 0.071 0.000 2.256 70 D HA 0.629 5.263 4.640 -0.009 0.000 0.250 70 D C 1.479 177.929 176.300 0.250 0.000 1.093 70 D CA -0.475 53.587 54.000 0.104 0.000 0.882 70 D CB 0.547 41.352 40.800 0.009 0.000 1.185 70 D HN 0.280 nan 8.370 nan 0.000 0.437 71 R N 1.843 122.467 120.500 0.205 0.000 2.507 71 R HA 0.182 4.517 4.340 -0.009 0.000 0.230 71 R C 0.079 176.521 176.300 0.237 0.000 0.897 71 R CA -0.166 56.047 56.100 0.189 0.000 1.006 71 R CB 0.554 30.873 30.300 0.032 0.000 1.341 71 R HN 0.404 nan 8.270 nan 0.000 0.604 72 N N 0.830 119.650 118.700 0.199 0.000 2.558 72 N HA 0.018 4.752 4.740 -0.009 0.000 0.285 72 N C 0.355 175.922 175.510 0.094 0.000 1.112 72 N CA 0.024 53.166 53.050 0.154 0.000 0.857 72 N CB 1.452 39.984 38.487 0.075 0.000 1.376 72 N HN -0.070 nan 8.380 nan 0.000 0.526 73 T N 0.024 114.626 114.554 0.080 0.000 3.035 73 T HA -0.035 4.310 4.350 -0.009 0.000 0.268 73 T C 1.063 175.756 174.700 -0.012 0.000 1.109 73 T CA 0.833 62.911 62.100 -0.037 0.000 1.119 73 T CB -0.061 68.729 68.868 -0.130 0.000 0.900 73 T HN 0.544 nan 8.240 nan 0.000 0.503 74 E N 1.544 121.755 120.200 0.018 0.000 2.110 74 E HA -0.079 4.266 4.350 -0.009 0.000 0.193 74 E C 1.127 177.731 176.600 0.006 0.000 0.988 74 E CA 0.807 57.215 56.400 0.014 0.000 0.804 74 E CB -0.019 29.695 29.700 0.023 0.000 0.745 74 E HN 0.833 nan 8.360 nan 0.000 0.458 75 Q N 0.577 120.381 119.800 0.007 0.000 2.397 75 Q HA 0.480 4.815 4.340 -0.009 0.000 0.275 75 Q C -1.212 174.787 176.000 -0.001 0.000 1.090 75 Q CA -0.797 55.008 55.803 0.003 0.000 0.809 75 Q CB 1.717 30.459 28.738 0.007 0.000 1.362 75 Q HN -0.248 nan 8.270 nan 0.000 0.431 76 E N 1.311 121.508 120.200 -0.006 0.000 2.044 76 E HA 0.029 4.374 4.350 -0.009 0.000 0.282 76 E C 0.080 176.677 176.600 -0.006 0.000 1.031 76 E CA -0.071 56.324 56.400 -0.009 0.000 0.824 76 E CB 1.005 30.697 29.700 -0.014 0.000 1.076 76 E HN 0.758 nan 8.360 nan 0.000 0.395 77 E N 3.191 123.389 120.200 -0.003 0.000 2.190 77 E HA 0.111 4.455 4.350 -0.009 0.000 0.191 77 E C 1.161 177.758 176.600 -0.005 0.000 0.978 77 E CA 0.787 57.185 56.400 -0.002 0.000 0.839 77 E CB 0.388 30.089 29.700 0.001 0.000 0.787 77 E HN 0.586 nan 8.360 nan 0.000 0.473 78 G N -0.205 108.591 108.800 -0.007 0.000 2.797 78 G HA2 -0.196 3.759 3.960 -0.009 0.000 0.195 78 G HA3 -0.196 3.759 3.960 -0.009 0.000 0.195 78 G C 1.159 176.053 174.900 -0.009 0.000 1.026 78 G CA -0.144 44.950 45.100 -0.010 0.000 0.759 78 G HN 0.494 nan 8.290 nan 0.000 0.475 79 G N 0.537 109.334 108.800 -0.005 0.000 2.813 79 G HA2 0.401 4.355 3.960 -0.009 0.000 0.209 79 G HA3 0.401 4.355 3.960 -0.009 0.000 0.209 79 G C 0.500 175.402 174.900 0.004 0.000 1.150 79 G CA 0.910 46.010 45.100 -0.000 0.000 0.785 79 G HN 0.523 nan 8.290 nan 0.000 0.535 80 E N -0.071 120.129 120.200 -0.001 0.000 2.374 80 E HA 0.600 4.945 4.350 -0.009 0.000 0.260 80 E C 0.060 176.655 176.600 -0.009 0.000 1.101 80 E CA 0.211 56.612 56.400 0.001 0.000 0.907 80 E CB 1.389 31.082 29.700 -0.010 0.000 1.014 80 E HN 0.212 nan 8.360 nan 0.000 0.427 81 A N 1.287 124.106 122.820 -0.002 0.000 2.547 81 A HA 0.572 4.887 4.320 -0.009 0.000 0.297 81 A C -1.356 176.199 177.584 -0.048 0.000 1.056 81 A CA -0.726 51.282 52.037 -0.047 0.000 0.688 81 A CB 1.320 20.301 19.000 -0.032 0.000 1.282 81 A HN 0.320 nan 8.150 nan 0.000 0.400 82 V N 3.327 123.151 119.914 -0.150 0.000 2.513 82 V HA 0.537 4.651 4.120 -0.009 0.000 0.299 82 V C -0.572 175.361 176.094 -0.268 0.000 1.035 82 V CA -0.498 61.739 62.300 -0.104 0.000 0.889 82 V CB 1.622 33.404 31.823 -0.069 0.000 0.988 82 V HN 0.899 nan 8.190 nan 0.000 0.440 83 H N 2.632 121.694 119.070 -0.015 0.000 2.589 83 H HA 0.440 4.990 4.556 -0.009 0.000 0.351 83 H C -0.622 174.694 175.328 -0.020 0.000 1.074 83 H CA -0.577 55.457 56.048 -0.024 0.000 1.203 83 H CB 2.262 32.007 29.762 -0.029 0.000 1.558 83 H HN 0.688 nan 8.280 nan 0.000 0.522 84 E N 1.581 121.819 120.200 0.064 0.000 2.374 84 E HA 0.235 4.580 4.350 -0.009 0.000 0.260 84 E C -0.294 176.305 176.600 -0.001 0.000 1.101 84 E CA -0.707 55.695 56.400 0.004 0.000 0.907 84 E CB 1.769 31.455 29.700 -0.023 0.000 1.014 84 E HN 0.146 nan 8.360 nan 0.000 0.427 85 V N 2.509 122.372 119.914 -0.086 0.000 2.383 85 V HA 0.006 4.121 4.120 -0.009 0.000 0.275 85 V C 1.128 177.171 176.094 -0.084 0.000 1.036 85 V CA 0.124 62.364 62.300 -0.099 0.000 0.889 85 V CB 1.153 32.830 31.823 -0.244 0.000 0.985 85 V HN 0.790 nan 8.190 nan 0.000 0.459 86 E N 3.801 123.975 120.200 -0.044 0.000 2.042 86 E HA 0.050 4.395 4.350 -0.009 0.000 0.189 86 E C -0.078 176.498 176.600 -0.040 0.000 0.974 86 E CA 0.795 57.170 56.400 -0.042 0.000 0.806 86 E CB 0.659 30.336 29.700 -0.039 0.000 0.769 86 E HN 0.528 nan 8.360 nan 0.000 0.451 87 V N 1.682 121.582 119.914 -0.025 0.000 2.638 87 V HA 0.304 4.418 4.120 -0.009 0.000 0.306 87 V C -0.611 175.505 176.094 0.037 0.000 1.052 87 V CA -0.903 61.398 62.300 0.001 0.000 0.885 87 V CB 1.901 33.730 31.823 0.010 0.000 0.999 87 V HN -0.044 nan 8.190 nan 0.000 0.424 88 V N 5.622 125.564 119.914 0.048 0.000 2.398 88 V HA 0.526 4.641 4.120 -0.009 0.000 0.286 88 V C -0.233 175.917 176.094 0.093 0.000 1.026 88 V CA -0.349 62.008 62.300 0.095 0.000 0.868 88 V CB 1.614 33.506 31.823 0.116 0.000 0.982 88 V HN 0.718 nan 8.190 nan 0.000 0.443 89 I N 4.916 125.558 120.570 0.121 0.000 2.428 89 I HA 0.414 4.578 4.170 -0.009 0.000 0.279 89 I C 0.058 176.323 176.117 0.247 0.000 1.040 89 I CA -0.288 61.086 61.300 0.124 0.000 1.171 89 I CB 0.974 38.988 38.000 0.022 0.000 1.312 89 I HN 0.533 nan 8.210 nan 0.000 0.470 90 K N 4.893 125.415 120.400 0.202 0.000 2.156 90 K HA 0.253 4.568 4.320 -0.009 0.000 0.271 90 K C -0.046 176.720 176.600 0.276 0.000 0.995 90 K CA -0.679 55.713 56.287 0.176 0.000 0.890 90 K CB 0.924 33.444 32.500 0.032 0.000 1.073 90 K HN 0.452 nan 8.250 nan 0.000 0.454 91 H N 4.202 123.325 119.070 0.088 0.000 3.004 91 H HA -0.055 4.495 4.556 -0.010 0.000 0.316 91 H C 0.717 176.072 175.328 0.044 0.000 1.014 91 H CA 0.694 56.729 56.048 -0.022 0.000 1.454 91 H CB 0.758 30.194 29.762 -0.544 0.000 1.472 91 H HN 0.714 nan 8.280 nan 0.000 0.571 92 N N 4.761 123.560 118.700 0.166 0.000 2.571 92 N HA -0.100 4.635 4.740 -0.009 0.000 0.189 92 N C 0.591 176.165 175.510 0.106 0.000 1.154 92 N CA 0.476 53.608 53.050 0.137 0.000 0.907 92 N CB 0.004 38.534 38.487 0.071 0.000 0.977 92 N HN 0.569 nan 8.380 nan 0.000 0.449 93 R N -1.003 119.571 120.500 0.124 0.000 2.397 93 R HA 0.157 4.491 4.340 -0.009 0.000 0.241 93 R C -0.239 175.994 176.300 -0.112 0.000 0.914 93 R CA -0.568 55.384 56.100 -0.247 0.000 1.071 93 R CB 0.069 29.747 30.300 -1.036 0.000 1.116 93 R HN 0.112 nan 8.270 nan 0.000 0.524 94 F N 2.952 122.887 119.950 -0.026 0.000 2.572 94 F HA 0.015 4.539 4.527 -0.004 0.000 0.370 94 F C 0.288 176.116 175.800 0.046 0.000 1.103 94 F CA 0.358 58.380 58.000 0.037 0.000 1.286 94 F CB 0.692 39.695 39.000 0.004 0.000 1.105 94 F HN -0.100 nan 8.300 nan 0.000 0.583 95 T N 2.645 116.609 114.554 -0.984 0.000 2.933 95 T HA 0.314 4.658 4.350 -0.009 0.000 0.305 95 T C 0.386 174.422 174.700 -1.107 0.000 1.092 95 T CA -1.102 60.521 62.100 -0.795 0.000 1.008 95 T CB 1.823 70.503 68.868 -0.313 0.000 1.102 95 T HN 0.677 nan 8.240 nan 0.000 0.469 96 K N 0.373 120.391 120.400 -0.637 0.000 2.281 96 K HA -0.124 4.191 4.320 -0.009 0.000 0.203 96 K C 1.762 178.310 176.600 -0.087 0.000 1.046 96 K CA 1.250 57.382 56.287 -0.258 0.000 0.938 96 K CB 0.034 32.505 32.500 -0.048 0.000 0.737 96 K HN 0.565 nan 8.250 nan 0.000 0.458 97 E N -0.193 119.916 120.200 -0.152 0.000 2.077 97 E HA -0.147 4.197 4.350 -0.009 0.000 0.193 97 E C 2.013 178.566 176.600 -0.078 0.000 0.989 97 E CA 1.916 58.264 56.400 -0.086 0.000 0.800 97 E CB -0.398 29.257 29.700 -0.075 0.000 0.746 97 E HN 0.511 nan 8.360 nan 0.000 0.452 98 T N -4.239 110.253 114.554 -0.103 0.000 2.969 98 T HA 0.034 4.378 4.350 -0.009 0.000 0.250 98 T C 0.461 175.136 174.700 -0.042 0.000 1.021 98 T CA -0.109 61.952 62.100 -0.065 0.000 1.003 98 T CB -0.163 68.697 68.868 -0.014 0.000 1.040 98 T HN -0.006 nan 8.240 nan 0.000 0.492 99 Y N 1.493 121.593 120.300 -0.334 0.000 4.324 99 Y HA -0.148 4.394 4.550 -0.013 0.000 0.224 99 Y C 0.306 176.255 175.900 0.081 0.000 1.113 99 Y CA 0.247 58.252 58.100 -0.159 0.000 1.887 99 Y CB -2.231 36.008 38.460 -0.368 0.000 1.602 99 Y HN 0.411 nan 8.280 nan 0.000 0.654 100 D N -0.568 119.902 120.400 0.116 0.000 2.313 100 D HA 0.340 4.975 4.640 -0.009 0.000 0.247 100 D C 0.434 176.918 176.300 0.307 0.000 1.094 100 D CA 0.088 54.175 54.000 0.145 0.000 0.925 100 D CB 0.162 41.033 40.800 0.119 0.000 1.188 100 D HN 0.043 nan 8.370 nan 0.000 0.430 101 F N 0.055 120.062 119.950 0.094 0.000 3.071 101 F HA -0.227 4.294 4.527 -0.010 0.000 0.295 101 F C 0.354 176.077 175.800 -0.129 0.000 0.919 101 F CA 0.198 58.106 58.000 -0.153 0.000 1.050 101 F CB -1.388 37.379 39.000 -0.389 0.000 1.040 101 F HN 0.294 nan 8.300 nan 0.000 0.692 102 D N 2.232 122.699 120.400 0.113 0.000 2.517 102 D HA 0.501 5.136 4.640 -0.009 0.000 0.220 102 D C -0.108 176.080 176.300 -0.187 0.000 1.158 102 D CA 0.317 54.343 54.000 0.044 0.000 0.992 102 D CB 0.096 41.045 40.800 0.248 0.000 1.058 102 D HN 0.448 nan 8.370 nan 0.000 0.516 103 I N 1.087 121.449 120.570 -0.348 0.000 2.722 103 I HA 0.646 4.810 4.170 -0.009 0.000 0.292 103 I C -1.875 174.087 176.117 -0.259 0.000 1.267 103 I CA -0.510 60.565 61.300 -0.375 0.000 1.036 103 I CB 1.637 39.200 38.000 -0.727 0.000 1.281 103 I HN 0.264 nan 8.210 nan 0.000 0.423 104 A N 5.951 128.738 122.820 -0.056 0.000 2.556 104 A HA 0.861 5.176 4.320 -0.009 0.000 0.294 104 A C -1.983 175.754 177.584 0.255 0.000 1.091 104 A CA -0.542 51.583 52.037 0.147 0.000 0.704 104 A CB 2.106 21.116 19.000 0.015 0.000 1.300 104 A HN 0.436 nan 8.150 nan 0.000 0.406 105 V N 1.538 121.642 119.914 0.317 0.000 2.656 105 V HA 0.509 4.624 4.120 -0.009 0.000 0.307 105 V C -0.785 175.447 176.094 0.231 0.000 1.051 105 V CA -0.362 62.089 62.300 0.251 0.000 0.893 105 V CB 1.588 33.519 31.823 0.179 0.000 0.999 105 V HN 0.728 nan 8.190 nan 0.000 0.426 106 L N 4.507 125.879 121.223 0.247 0.000 2.313 106 L HA 0.655 4.989 4.340 -0.009 0.000 0.283 106 L C -0.037 176.943 176.870 0.182 0.000 1.013 106 L CA -0.660 54.304 54.840 0.206 0.000 0.816 106 L CB 1.554 43.733 42.059 0.199 0.000 1.236 106 L HN 0.575 nan 8.230 nan 0.000 0.419 107 R N 3.605 124.151 120.500 0.076 0.000 2.221 107 R HA 0.544 4.879 4.340 -0.009 0.000 0.327 107 R C -1.017 175.231 176.300 -0.087 0.000 1.033 107 R CA -0.205 55.785 56.100 -0.183 0.000 0.887 107 R CB 0.477 30.670 30.300 -0.177 0.000 1.057 107 R HN 0.577 nan 8.270 nan 0.000 0.455 108 L N 4.831 126.019 121.223 -0.058 0.000 2.399 108 L HA 0.288 4.623 4.340 -0.009 0.000 0.266 108 L C 1.268 178.214 176.870 0.126 0.000 1.114 108 L CA -0.527 54.330 54.840 0.028 0.000 0.804 108 L CB 1.186 43.222 42.059 -0.039 0.000 1.146 108 L HN 0.734 nan 8.230 nan 0.000 0.451 109 K N 0.072 120.533 120.400 0.101 0.000 2.155 109 K HA -0.026 4.289 4.320 -0.009 0.000 0.203 109 K C 0.460 177.180 176.600 0.200 0.000 1.052 109 K CA 1.054 57.408 56.287 0.112 0.000 0.948 109 K CB 0.056 32.588 32.500 0.054 0.000 0.728 109 K HN 0.816 nan 8.250 nan 0.000 0.448 110 T N -0.303 114.364 114.554 0.188 0.000 2.893 110 T HA 0.362 4.707 4.350 -0.009 0.000 0.291 110 T C -2.977 171.625 174.700 -0.164 0.000 1.028 110 T CA -2.496 59.679 62.100 0.124 0.000 0.995 110 T CB 2.388 71.332 68.868 0.126 0.000 1.051 110 T HN -0.215 nan 8.240 nan 0.000 0.470 111 P HA 0.331 nan 4.420 nan 0.000 0.275 111 P C -0.181 176.804 177.300 -0.525 0.000 1.227 111 P CA -0.532 61.995 63.100 -0.954 0.000 0.781 111 P CB 0.531 31.645 31.700 -0.977 0.000 0.906 112 I N 2.019 122.185 120.570 -0.672 0.000 2.618 112 I HA 0.016 4.181 4.170 -0.009 0.000 0.284 112 I C 0.894 176.724 176.117 -0.478 0.000 1.146 112 I CA 0.607 61.626 61.300 -0.468 0.000 1.425 112 I CB -0.013 37.794 38.000 -0.323 0.000 1.383 112 I HN 0.214 nan 8.210 nan 0.000 0.562 113 T N 7.208 121.630 114.554 -0.220 0.000 2.723 113 T HA 0.315 4.660 4.350 -0.009 0.000 0.297 113 T C -0.117 174.528 174.700 -0.092 0.000 0.925 113 T CA -0.367 61.596 62.100 -0.228 0.000 1.030 113 T CB -0.200 68.615 68.868 -0.089 0.000 0.905 113 T HN 0.074 nan 8.240 nan 0.000 0.502 114 F N 4.511 124.450 119.950 -0.019 0.000 2.471 114 F HA 0.500 5.022 4.527 -0.009 0.000 0.353 114 F C 1.288 177.083 175.800 -0.009 0.000 1.113 114 F CA -0.891 57.103 58.000 -0.010 0.000 1.262 114 F CB 0.281 39.280 39.000 -0.001 0.000 1.146 114 F HN 0.584 nan 8.300 nan 0.000 0.578 115 R N 1.284 121.894 120.500 0.184 0.000 2.907 115 R HA 0.576 4.911 4.340 -0.009 0.000 0.266 115 R C -1.251 175.073 176.300 0.041 0.000 1.031 115 R CA -1.253 54.898 56.100 0.085 0.000 0.904 115 R CB 0.646 30.979 30.300 0.054 0.000 1.358 115 R HN 0.361 nan 8.270 nan 0.000 0.438 116 M N 2.704 122.311 119.600 0.011 0.000 2.290 116 M HA 0.110 4.585 4.480 -0.009 0.000 0.356 116 M C -0.220 176.059 176.300 -0.035 0.000 1.448 116 M CA 1.060 56.348 55.300 -0.021 0.000 0.993 116 M CB -0.520 32.068 32.600 -0.020 0.000 1.934 116 M HN 0.745 nan 8.290 nan 0.000 0.461 117 N N 1.630 120.280 118.700 -0.083 0.000 2.909 117 N HA -0.147 4.587 4.740 -0.009 0.000 0.242 117 N C -1.224 174.233 175.510 -0.089 0.000 0.975 117 N CA 1.038 54.019 53.050 -0.116 0.000 0.921 117 N CB -1.444 36.996 38.487 -0.078 0.000 1.112 117 N HN 0.475 nan 8.380 nan 0.000 0.581 118 V N -0.027 119.866 119.914 -0.035 0.000 2.462 118 V HA 0.856 4.971 4.120 -0.009 0.000 0.288 118 V C -0.057 176.069 176.094 0.054 0.000 1.020 118 V CA -0.251 62.077 62.300 0.046 0.000 0.857 118 V CB 1.652 33.554 31.823 0.131 0.000 1.013 118 V HN 0.403 nan 8.190 nan 0.000 0.431 119 A N 6.594 129.373 122.820 -0.069 0.000 2.605 119 A HA 0.979 5.293 4.320 -0.009 0.000 0.294 119 A C -3.330 174.149 177.584 -0.176 0.000 1.062 119 A CA -1.229 50.615 52.037 -0.321 0.000 0.682 119 A CB 2.351 21.230 19.000 -0.203 0.000 1.278 119 A HN 0.470 nan 8.150 nan 0.000 0.410 120 P HA 0.540 nan 4.420 nan 0.000 0.281 120 P C -0.176 177.173 177.300 0.082 0.000 1.249 120 P CA -0.042 63.022 63.100 -0.060 0.000 0.810 120 P CB 1.449 33.058 31.700 -0.152 0.000 1.008 121 A N 1.618 124.458 122.820 0.034 0.000 2.286 121 A HA 0.400 4.714 4.320 -0.009 0.000 0.286 121 A C 0.069 177.530 177.584 -0.205 0.000 1.097 121 A CA -0.399 51.448 52.037 -0.316 0.000 0.821 121 A CB -0.089 18.529 19.000 -0.637 0.000 1.076 121 A HN 0.628 nan 8.150 nan 0.000 0.490 122 C N 1.551 120.664 119.300 -0.312 0.000 2.527 122 C HA 0.430 4.884 4.460 -0.009 0.000 0.396 122 C C 0.929 175.947 174.990 0.048 0.000 1.289 122 C CA -0.360 58.537 59.018 -0.202 0.000 2.047 122 C CB -1.192 26.224 27.740 -0.540 0.000 2.568 122 C HN 0.726 nan 8.230 nan 0.000 0.573 123 L N 2.008 123.306 121.223 0.126 0.000 2.490 123 L HA 0.351 4.686 4.340 -0.009 0.000 0.245 123 L C 0.597 177.646 176.870 0.299 0.000 1.185 123 L CA -0.102 54.857 54.840 0.198 0.000 0.813 123 L CB 0.366 42.507 42.059 0.137 0.000 1.233 123 L HN 0.658 nan 8.230 nan 0.000 0.489 124 E N -0.096 120.172 120.200 0.114 0.000 2.202 124 E HA 0.210 4.555 4.350 -0.009 0.000 0.272 124 E C 0.214 176.864 176.600 0.084 0.000 0.951 124 E CA -0.728 55.719 56.400 0.079 0.000 0.813 124 E CB 2.157 31.876 29.700 0.032 0.000 1.151 124 E HN 0.365 nan 8.360 nan 0.000 0.398 125 R N 2.225 122.753 120.500 0.045 0.000 2.082 125 R HA -0.204 4.130 4.340 -0.009 0.000 0.234 125 R C 0.790 177.075 176.300 -0.025 0.000 1.136 125 R CA 2.088 58.192 56.100 0.006 0.000 0.935 125 R CB -0.204 30.096 30.300 -0.000 0.000 0.842 125 R HN 0.585 nan 8.270 nan 0.000 0.430 126 D N -0.553 119.843 120.400 -0.006 0.000 2.097 126 D HA -0.185 4.450 4.640 -0.009 0.000 0.195 126 D C 1.538 177.811 176.300 -0.045 0.000 0.989 126 D CA 1.195 55.176 54.000 -0.032 0.000 0.827 126 D CB -0.605 40.190 40.800 -0.009 0.000 0.966 126 D HN 0.388 nan 8.370 nan 0.000 0.456 127 W N 1.971 123.163 121.300 -0.180 0.000 2.358 127 W HA -0.143 4.511 4.660 -0.009 0.000 0.303 127 W C 2.352 178.683 176.519 -0.313 0.000 1.208 127 W CA 2.342 59.539 57.345 -0.247 0.000 1.274 127 W CB -0.376 28.923 29.460 -0.267 0.000 1.138 127 W HN -0.034 nan 8.180 nan 0.000 0.515 128 A N 0.477 123.126 122.820 -0.284 0.000 1.883 128 A HA -0.229 4.086 4.320 -0.009 0.000 0.217 128 A C 1.492 178.777 177.584 -0.498 0.000 1.186 128 A CA 1.635 53.384 52.037 -0.481 0.000 0.624 128 A CB -1.064 17.815 19.000 -0.201 0.000 0.822 128 A HN 0.436 nan 8.150 nan 0.000 0.444 129 E N 0.388 120.381 120.200 -0.345 0.000 3.265 129 E HA 0.129 4.474 4.350 -0.009 0.000 0.262 129 E C 0.200 176.577 176.600 -0.371 0.000 1.480 129 E CA -0.174 56.027 56.400 -0.332 0.000 1.548 129 E CB -0.339 29.224 29.700 -0.227 0.000 1.330 129 E HN 0.333 nan 8.360 nan 0.000 0.431 130 L N -0.817 119.869 121.223 -0.895 0.000 4.948 130 L HA -0.418 3.917 4.340 -0.009 0.000 0.432 130 L C 1.680 178.251 176.870 -0.498 0.000 2.611 130 L CA 2.247 56.727 54.840 -0.600 0.000 1.065 130 L CB -1.177 40.545 42.059 -0.561 0.000 2.168 130 L HN 0.514 nan 8.230 nan 0.000 0.615 131 M N -1.215 117.997 119.600 -0.646 0.000 2.562 131 M HA 0.000 4.475 4.480 -0.009 0.000 0.257 131 M C 1.656 177.359 176.300 -0.995 0.000 1.099 131 M CA 1.574 56.262 55.300 -1.019 0.000 1.099 131 M CB -0.585 31.542 32.600 -0.790 0.000 1.427 131 M HN 0.666 nan 8.290 nan 0.000 0.489 132 T N -2.945 111.250 114.554 -0.599 0.000 3.129 132 T HA 0.083 4.428 4.350 -0.009 0.000 0.251 132 T C 0.751 175.283 174.700 -0.281 0.000 1.117 132 T CA -0.126 61.732 62.100 -0.403 0.000 1.034 132 T CB 0.038 68.725 68.868 -0.301 0.000 0.968 132 T HN 0.184 nan 8.240 nan 0.000 0.526 133 Q N 1.377 121.014 119.800 -0.272 0.000 2.540 133 Q HA 0.218 4.553 4.340 -0.009 0.000 0.256 133 Q C 1.347 177.388 176.000 0.068 0.000 1.084 133 Q CA 0.463 56.235 55.803 -0.053 0.000 0.956 133 Q CB 0.641 29.412 28.738 0.055 0.000 1.303 133 Q HN 0.275 nan 8.270 nan 0.000 0.509 134 K N -0.453 120.004 120.400 0.095 0.000 2.057 134 K HA -0.020 4.295 4.320 -0.009 0.000 0.206 134 K C 0.391 177.105 176.600 0.190 0.000 1.050 134 K CA 1.447 57.802 56.287 0.114 0.000 0.935 134 K CB 0.098 32.633 32.500 0.059 0.000 0.715 134 K HN 0.810 nan 8.250 nan 0.000 0.439 135 T N -2.664 111.996 114.554 0.176 0.000 2.864 135 T HA 0.615 4.960 4.350 -0.009 0.000 0.299 135 T C -0.132 174.550 174.700 -0.030 0.000 1.166 135 T CA -0.916 61.207 62.100 0.037 0.000 1.007 135 T CB 2.236 71.106 68.868 0.002 0.000 1.219 135 T HN 0.119 nan 8.240 nan 0.000 0.506 136 G N -0.104 108.532 108.800 -0.274 0.000 3.013 136 G HA2 0.774 4.729 3.960 -0.009 0.000 0.278 136 G HA3 0.774 4.729 3.960 -0.009 0.000 0.278 136 G C -1.395 173.285 174.900 -0.366 0.000 1.353 136 G CA -1.180 43.669 45.100 -0.418 0.000 1.043 136 G HN 0.899 nan 8.290 nan 0.000 0.523 137 I N 0.100 120.409 120.570 -0.436 0.000 2.499 137 I HA 0.407 4.572 4.170 -0.009 0.000 0.288 137 I C -0.656 175.340 176.117 -0.200 0.000 1.048 137 I CA -0.918 60.270 61.300 -0.187 0.000 1.062 137 I CB 2.172 40.185 38.000 0.023 0.000 1.238 137 I HN 0.292 nan 8.210 nan 0.000 0.426 138 V N 6.009 125.878 119.914 -0.075 0.000 2.667 138 V HA 0.819 4.934 4.120 -0.009 0.000 0.308 138 V C -0.324 175.804 176.094 0.056 0.000 1.048 138 V CA 0.009 62.343 62.300 0.057 0.000 0.928 138 V CB 2.159 34.101 31.823 0.198 0.000 1.004 138 V HN 0.879 nan 8.190 nan 0.000 0.444 139 S N 3.793 119.538 115.700 0.075 0.000 2.588 139 S HA 1.039 5.504 4.470 -0.009 0.000 0.275 139 S C -0.363 174.233 174.600 -0.007 0.000 1.130 139 S CA -0.106 58.098 58.200 0.006 0.000 0.855 139 S CB 1.816 65.014 63.200 -0.003 0.000 1.116 139 S HN 2.027 nan 8.310 nan 0.000 0.472 140 G N -0.144 108.589 108.800 -0.111 0.000 2.324 140 G HA2 0.415 4.370 3.960 -0.009 0.000 0.293 140 G HA3 0.415 4.370 3.960 -0.009 0.000 0.293 140 G C -1.180 173.571 174.900 -0.248 0.000 1.297 140 G CA -0.800 44.235 45.100 -0.109 0.000 0.853 140 G HN 0.566 nan 8.290 nan 0.000 0.535 141 F N 1.656 121.598 119.950 -0.013 0.000 2.664 141 F HA 0.395 4.917 4.527 -0.009 0.000 0.303 141 F C 1.910 177.707 175.800 -0.005 0.000 1.092 141 F CA 0.319 58.310 58.000 -0.014 0.000 1.305 141 F CB 0.661 39.649 39.000 -0.019 0.000 1.054 141 F HN 0.652 nan 8.300 nan 0.000 0.565 142 G N 0.424 109.297 108.800 0.122 0.000 2.583 142 G HA2 0.188 4.143 3.960 -0.009 0.000 0.275 142 G HA3 0.188 4.143 3.960 -0.009 0.000 0.275 142 G C 0.075 175.011 174.900 0.059 0.000 1.342 142 G CA -0.740 44.413 45.100 0.089 0.000 1.030 142 G HN 0.142 nan 8.290 nan 0.000 0.520 143 R N -1.090 119.440 120.500 0.050 0.000 2.623 143 R HA 0.162 4.496 4.340 -0.009 0.000 0.271 143 R C 1.507 177.796 176.300 -0.020 0.000 1.043 143 R CA 0.751 56.873 56.100 0.036 0.000 1.083 143 R CB 0.389 30.720 30.300 0.052 0.000 0.974 143 R HN 0.646 nan 8.270 nan 0.000 0.436 144 T N -1.570 112.947 114.554 -0.063 0.000 3.086 144 T HA 0.107 4.451 4.350 -0.009 0.000 0.250 144 T C 0.142 174.504 174.700 -0.564 0.000 1.074 144 T CA 0.206 62.160 62.100 -0.245 0.000 0.988 144 T CB 0.013 68.743 68.868 -0.230 0.000 0.988 144 T HN 0.676 nan 8.240 nan 0.000 0.530 148 K N 1.047 121.493 120.400 0.076 0.000 2.437 148 K HA 0.242 4.557 4.320 -0.009 0.000 0.198 148 K C 0.582 177.222 176.600 0.067 0.000 1.024 148 K CA 0.307 56.629 56.287 0.058 0.000 1.148 148 K CB 1.238 33.760 32.500 0.038 0.000 0.860 148 K HN 0.078 nan 8.250 nan 0.000 0.515 149 G N 0.989 109.847 108.800 0.096 0.000 2.535 149 G HA2 0.173 4.128 3.960 -0.009 0.000 0.282 149 G HA3 0.173 4.128 3.960 -0.009 0.000 0.282 149 G C -0.686 174.262 174.900 0.081 0.000 1.350 149 G CA -0.501 44.660 45.100 0.103 0.000 1.039 149 G HN 0.138 nan 8.290 nan 0.000 0.509 150 R N -0.713 119.835 120.500 0.080 0.000 2.532 150 R HA 0.333 4.667 4.340 -0.009 0.000 0.272 150 R C 0.140 176.485 176.300 0.075 0.000 1.032 150 R CA -0.559 55.583 56.100 0.070 0.000 1.089 150 R CB 0.765 31.102 30.300 0.063 0.000 1.098 150 R HN 0.501 nan 8.270 nan 0.000 0.526 151 Q N 1.162 121.008 119.800 0.077 0.000 2.304 151 Q HA -0.046 4.288 4.340 -0.009 0.000 0.301 151 Q C -0.752 175.307 176.000 0.098 0.000 1.063 151 Q CA 0.746 56.603 55.803 0.090 0.000 0.947 151 Q CB 0.745 29.537 28.738 0.090 0.000 1.201 151 Q HN 0.527 nan 8.270 nan 0.000 0.389 152 S N 2.213 117.985 115.700 0.119 0.000 2.564 152 S HA 0.101 4.566 4.470 -0.009 0.000 0.278 152 S C 0.756 175.476 174.600 0.199 0.000 1.333 152 S CA -0.075 58.199 58.200 0.123 0.000 1.048 152 S CB 0.860 64.106 63.200 0.077 0.000 0.900 152 S HN 0.815 nan 8.310 nan 0.000 0.505 153 T N 4.092 118.737 114.554 0.152 0.000 2.978 153 T HA 0.149 4.494 4.350 -0.009 0.000 0.262 153 T C 0.534 175.384 174.700 0.251 0.000 1.063 153 T CA 0.742 62.942 62.100 0.167 0.000 1.140 153 T CB 0.035 68.959 68.868 0.093 0.000 0.886 153 T HN 0.382 nan 8.240 nan 0.000 0.470 154 R N 1.359 121.950 120.500 0.151 0.000 2.540 154 R HA 0.440 4.774 4.340 -0.009 0.000 0.287 154 R C -0.679 175.501 176.300 -0.200 0.000 0.980 154 R CA -1.094 55.041 56.100 0.058 0.000 0.966 154 R CB 0.753 31.049 30.300 -0.006 0.000 1.106 154 R HN 0.158 nan 8.270 nan 0.000 0.480 155 L N 2.402 123.348 121.223 -0.462 0.000 2.410 155 L HA 0.192 4.526 4.340 -0.009 0.000 0.273 155 L C -0.277 176.339 176.870 -0.423 0.000 1.144 155 L CA 0.877 55.185 54.840 -0.887 0.000 0.863 155 L CB 0.160 41.743 42.059 -0.793 0.000 1.140 155 L HN 0.432 nan 8.230 nan 0.000 0.463 156 K N 5.812 125.988 120.400 -0.374 0.000 2.350 156 K HA 0.786 5.100 4.320 -0.009 0.000 0.241 156 K C -0.988 175.513 176.600 -0.165 0.000 0.994 156 K CA -0.828 55.335 56.287 -0.208 0.000 0.839 156 K CB 2.159 34.568 32.500 -0.151 0.000 1.244 156 K HN 0.720 nan 8.250 nan 0.000 0.443 157 M N 0.264 119.800 119.600 -0.106 0.000 2.575 157 M HA 0.666 5.141 4.480 -0.009 0.000 0.284 157 M C -1.752 174.525 176.300 -0.038 0.000 1.253 157 M CA -1.211 54.052 55.300 -0.063 0.000 0.861 157 M CB 1.984 34.549 32.600 -0.058 0.000 1.733 157 M HN 0.427 nan 8.290 nan 0.000 0.462 158 L N 1.108 122.321 121.223 -0.017 0.000 2.505 158 L HA 0.537 4.872 4.340 -0.009 0.000 0.266 158 L C -1.424 175.439 176.870 -0.011 0.000 0.954 158 L CA 0.027 54.862 54.840 -0.009 0.000 0.852 158 L CB 2.637 44.697 42.059 0.002 0.000 1.282 158 L HN 0.882 nan 8.230 nan 0.000 0.403 159 E N 3.846 124.041 120.200 -0.008 0.000 2.290 159 E HA 0.480 4.825 4.350 -0.009 0.000 0.277 159 E C -0.771 175.816 176.600 -0.022 0.000 1.035 159 E CA -0.364 56.024 56.400 -0.021 0.000 0.873 159 E CB 1.352 31.051 29.700 -0.002 0.000 1.029 159 E HN 0.481 nan 8.360 nan 0.000 0.419 160 V N 1.366 121.244 119.914 -0.060 0.000 2.444 160 V HA 0.436 4.551 4.120 -0.009 0.000 0.294 160 V C -2.613 173.434 176.094 -0.078 0.000 1.022 160 V CA -3.212 59.065 62.300 -0.038 0.000 0.850 160 V CB 1.208 33.023 31.823 -0.013 0.000 0.992 160 V HN 0.440 nan 8.190 nan 0.000 0.426 161 P HA 0.197 nan 4.420 nan 0.000 0.268 161 P C -0.741 176.544 177.300 -0.026 0.000 1.205 161 P CA 0.222 63.323 63.100 0.002 0.000 0.771 161 P CB 0.105 31.835 31.700 0.051 0.000 0.858 162 Y N 0.979 121.299 120.300 0.033 0.000 2.597 162 Y HA 0.148 4.692 4.550 -0.009 0.000 0.336 162 Y C 0.925 176.802 175.900 -0.038 0.000 1.216 162 Y CA 0.676 58.782 58.100 0.011 0.000 1.463 162 Y CB 0.244 38.675 38.460 -0.048 0.000 1.303 162 Y HN 0.066 nan 8.280 nan 0.000 0.576 163 V N 3.420 123.387 119.914 0.088 0.000 2.487 163 V HA 0.100 4.215 4.120 -0.009 0.000 0.298 163 V C -0.441 175.595 176.094 -0.095 0.000 1.028 163 V CA -1.417 60.810 62.300 -0.122 0.000 0.860 163 V CB 1.686 33.228 31.823 -0.468 0.000 0.991 163 V HN 0.782 nan 8.190 nan 0.000 0.427 164 D N 3.073 123.414 120.400 -0.098 0.000 2.648 164 D HA -0.091 4.544 4.640 -0.009 0.000 0.229 164 D C 1.339 177.591 176.300 -0.080 0.000 1.119 164 D CA 0.556 54.513 54.000 -0.072 0.000 0.850 164 D CB 0.682 41.449 40.800 -0.054 0.000 1.169 164 D HN 0.546 nan 8.370 nan 0.000 0.489 165 R N 3.020 123.492 120.500 -0.047 0.000 2.092 165 R HA -0.127 4.207 4.340 -0.009 0.000 0.231 165 R C 1.415 177.705 176.300 -0.017 0.000 1.119 165 R CA 1.386 57.470 56.100 -0.026 0.000 0.970 165 R CB 0.017 30.306 30.300 -0.018 0.000 0.864 165 R HN 0.583 nan 8.270 nan 0.000 0.440 166 N N -0.361 118.329 118.700 -0.016 0.000 2.207 166 N HA -0.141 4.594 4.740 -0.009 0.000 0.182 166 N C 1.685 177.200 175.510 0.009 0.000 1.020 166 N CA 1.251 54.302 53.050 0.001 0.000 0.858 166 N CB -0.184 38.303 38.487 -0.000 0.000 0.991 166 N HN 0.144 nan 8.380 nan 0.000 0.427 167 S N 1.122 116.817 115.700 -0.008 0.000 2.392 167 S HA -0.182 4.282 4.470 -0.009 0.000 0.232 167 S C 2.463 177.086 174.600 0.040 0.000 1.041 167 S CA 1.674 59.880 58.200 0.010 0.000 1.026 167 S CB -0.361 62.817 63.200 -0.037 0.000 0.845 167 S HN 0.615 nan 8.310 nan 0.000 0.465 168 c N 0.006 118.582 118.600 -0.040 0.000 2.590 168 c HA 0.423 4.988 4.570 -0.009 0.000 0.272 168 c C 2.261 176.408 174.090 0.095 0.000 1.338 168 c CA -0.163 56.178 56.329 0.021 0.000 1.746 168 c CB -0.951 41.464 42.510 -0.159 0.000 2.020 168 c HN 0.497 nan 8.230 nan 0.000 0.531 169 K N 1.343 121.782 120.400 0.065 0.000 2.057 169 K HA -0.011 4.303 4.320 -0.009 0.000 0.207 169 K C 1.967 178.620 176.600 0.088 0.000 1.049 169 K CA 1.605 57.941 56.287 0.082 0.000 0.931 169 K CB -0.311 32.223 32.500 0.057 0.000 0.714 169 K HN 0.536 nan 8.250 nan 0.000 0.440 170 L N 0.983 122.253 121.223 0.078 0.000 2.131 170 L HA -0.186 4.148 4.340 -0.009 0.000 0.210 170 L C 2.549 179.474 176.870 0.091 0.000 1.092 170 L CA 1.376 56.260 54.840 0.073 0.000 0.759 170 L CB -0.524 41.574 42.059 0.066 0.000 0.903 170 L HN 0.276 nan 8.230 nan 0.000 0.435 171 S N -2.255 113.529 115.700 0.141 0.000 2.496 171 S HA -0.025 4.440 4.470 -0.009 0.000 0.224 171 S C 1.137 175.818 174.600 0.136 0.000 0.996 171 S CA 0.025 58.316 58.200 0.152 0.000 0.927 171 S CB -0.034 63.332 63.200 0.277 0.000 0.774 171 S HN 0.244 nan 8.310 nan 0.000 0.524 172 S N 0.600 116.395 115.700 0.159 0.000 2.525 172 S HA 0.469 4.934 4.470 -0.009 0.000 0.278 172 S C 0.786 175.459 174.600 0.122 0.000 1.234 172 S CA -0.645 57.681 58.200 0.210 0.000 1.058 172 S CB 1.181 64.562 63.200 0.302 0.000 0.983 172 S HN 0.381 nan 8.310 nan 0.000 0.495 173 S N 3.463 119.205 115.700 0.069 0.000 2.527 173 S HA 0.224 4.688 4.470 -0.009 0.000 0.222 173 S C -0.284 174.042 174.600 -0.457 0.000 0.985 173 S CA 0.401 58.461 58.200 -0.234 0.000 0.921 173 S CB -0.193 62.761 63.200 -0.410 0.000 0.772 173 S HN 0.657 nan 8.310 nan 0.000 0.529 174 F N 0.599 120.593 119.950 0.073 0.000 2.556 174 F HA 0.482 5.000 4.527 -0.014 0.000 0.327 174 F C 0.252 176.108 175.800 0.093 0.000 1.059 174 F CA -1.485 56.518 58.000 0.006 0.000 0.953 174 F CB 0.604 39.487 39.000 -0.195 0.000 1.227 174 F HN -0.143 nan 8.300 nan 0.000 0.478 175 I N 3.989 124.700 120.570 0.236 0.000 2.598 175 I HA -0.006 4.158 4.170 -0.009 0.000 0.284 175 I C 0.019 176.283 176.117 0.245 0.000 1.140 175 I CA 0.144 61.552 61.300 0.180 0.000 1.420 175 I CB 0.037 38.105 38.000 0.114 0.000 1.387 175 I HN 0.270 nan 8.210 nan 0.000 0.553 176 I N 6.760 127.463 120.570 0.222 0.000 2.301 176 I HA 0.093 4.258 4.170 -0.009 0.000 0.292 176 I C 1.100 177.297 176.117 0.132 0.000 1.046 176 I CA -0.207 61.223 61.300 0.217 0.000 1.282 176 I CB 0.460 38.557 38.000 0.162 0.000 1.409 176 I HN 0.567 nan 8.210 nan 0.000 0.484 177 T N 2.620 117.246 114.554 0.120 0.000 2.788 177 T HA 0.191 4.535 4.350 -0.009 0.000 0.280 177 T C 0.859 175.569 174.700 0.017 0.000 0.984 177 T CA -0.397 61.731 62.100 0.046 0.000 0.972 177 T CB 1.245 70.114 68.868 0.001 0.000 1.039 177 T HN 0.574 nan 8.240 nan 0.000 0.530 178 Q N -0.015 119.766 119.800 -0.032 0.000 2.436 178 Q HA 0.004 4.339 4.340 -0.009 0.000 0.209 178 Q C 1.262 177.211 176.000 -0.085 0.000 0.965 178 Q CA 0.444 56.218 55.803 -0.050 0.000 0.910 178 Q CB -0.057 28.640 28.738 -0.067 0.000 0.980 178 Q HN 0.553 nan 8.270 nan 0.000 0.491 179 N N -0.248 118.377 118.700 -0.126 0.000 2.449 179 N HA 0.074 4.809 4.740 -0.009 0.000 0.191 179 N C -0.070 175.485 175.510 0.074 0.000 1.161 179 N CA 0.608 53.593 53.050 -0.107 0.000 0.863 179 N CB 0.353 38.696 38.487 -0.239 0.000 0.980 179 N HN 0.256 nan 8.380 nan 0.000 0.458 180 M N -0.028 119.626 119.600 0.090 0.000 2.662 180 M HA 0.483 4.957 4.480 -0.009 0.000 0.310 180 M C -0.954 175.456 176.300 0.184 0.000 1.204 180 M CA -1.070 54.298 55.300 0.114 0.000 0.891 180 M CB 2.395 35.055 32.600 0.100 0.000 1.732 180 M HN -0.055 nan 8.290 nan 0.000 0.467 181 F N -1.089 118.869 119.950 0.013 0.000 2.645 181 F HA 0.837 5.359 4.527 -0.008 0.000 0.310 181 F C -1.675 174.127 175.800 0.003 0.000 1.102 181 F CA -1.279 56.717 58.000 -0.007 0.000 0.952 181 F CB 0.898 39.892 39.000 -0.011 0.000 1.326 181 F HN 0.526 nan 8.300 nan 0.000 0.456 182 c N 2.284 120.941 118.600 0.095 0.000 2.376 182 c HA 0.998 5.563 4.570 -0.009 0.000 0.335 182 c C 0.175 174.305 174.090 0.067 0.000 1.229 182 c CA -0.150 56.161 56.329 -0.030 0.000 1.867 182 c CB 0.384 42.821 42.510 -0.121 0.000 2.319 182 c HN 1.125 nan 8.230 nan 0.000 0.515 183 A N 1.783 124.646 122.820 0.071 0.000 2.587 183 A HA 1.012 5.326 4.320 -0.009 0.000 0.293 183 A C -0.044 177.651 177.584 0.186 0.000 1.087 183 A CA 0.363 52.435 52.037 0.059 0.000 0.692 183 A CB 1.224 20.139 19.000 -0.142 0.000 1.291 183 A HN 2.365 nan 8.150 nan 0.000 0.407 184 G N -0.369 108.525 108.800 0.156 0.000 2.301 184 G HA2 0.255 4.210 3.960 -0.009 0.000 0.194 184 G HA3 0.255 4.210 3.960 -0.009 0.000 0.194 184 G C 1.084 176.130 174.900 0.244 0.000 1.266 184 G CA 0.747 45.963 45.100 0.193 0.000 1.210 184 G HN 2.276 nan 8.290 nan 0.000 0.524 185 T N -0.532 113.987 114.554 -0.057 0.000 2.902 185 T HA -0.247 4.098 4.350 -0.009 0.000 0.260 185 T C 1.165 175.854 174.700 -0.019 0.000 1.064 185 T CA 2.463 64.538 62.100 -0.041 0.000 1.152 185 T CB -0.381 68.475 68.868 -0.020 0.000 0.810 185 T HN 0.739 nan 8.240 nan 0.000 0.523 186 K N 1.411 121.809 120.400 -0.003 0.000 2.401 186 K HA 0.016 4.330 4.320 -0.009 0.000 0.278 186 K C 0.229 176.833 176.600 0.006 0.000 1.018 186 K CA -0.230 56.062 56.287 0.008 0.000 0.981 186 K CB 0.361 32.873 32.500 0.020 0.000 0.933 186 K HN 0.172 nan 8.250 nan 0.000 0.477 187 Q N 3.882 123.690 119.800 0.013 0.000 3.181 187 Q HA 0.091 4.425 4.340 -0.009 0.000 0.293 187 Q C -1.016 174.993 176.000 0.016 0.000 1.406 187 Q CA 0.511 56.325 55.803 0.018 0.000 1.026 187 Q CB 0.141 28.900 28.738 0.035 0.000 1.630 187 Q HN 0.520 nan 8.270 nan 0.000 0.553 188 E N 0.772 120.979 120.200 0.012 0.000 2.290 188 E HA 0.466 4.810 4.350 -0.009 0.000 0.274 188 E C -1.342 175.270 176.600 0.019 0.000 0.889 188 E CA -0.494 55.912 56.400 0.009 0.000 0.760 188 E CB 1.873 31.581 29.700 0.013 0.000 1.206 188 E HN 0.079 nan 8.360 nan 0.000 0.419 189 D N 0.373 120.782 120.400 0.015 0.000 2.755 189 D HA 0.417 5.051 4.640 -0.009 0.000 0.277 189 D C -1.387 174.928 176.300 0.024 0.000 1.261 189 D CA -0.318 53.700 54.000 0.031 0.000 0.759 189 D CB 1.510 42.317 40.800 0.012 0.000 1.279 189 D HN 0.452 nan 8.370 nan 0.000 0.420 190 A N -0.024 122.819 122.820 0.039 0.000 2.267 190 A HA 0.718 5.032 4.320 -0.009 0.000 0.271 190 A C 0.119 177.696 177.584 -0.012 0.000 1.131 190 A CA 0.017 52.064 52.037 0.017 0.000 0.818 190 A CB 0.517 19.527 19.000 0.018 0.000 1.118 190 A HN 0.713 nan 8.150 nan 0.000 0.501 191 c N -2.137 116.460 118.600 -0.005 0.000 3.284 191 c HA 0.524 5.089 4.570 -0.009 0.000 0.348 191 c C -0.368 173.741 174.090 0.031 0.000 1.448 191 c CA -0.516 55.817 56.329 0.007 0.000 1.223 191 c CB 0.800 43.317 42.510 0.011 0.000 1.588 191 c HN 1.118 nan 8.230 nan 0.000 0.451 192 Q N 0.696 120.526 119.800 0.049 0.000 2.304 192 Q HA 0.392 4.727 4.340 -0.009 0.000 0.301 192 Q C 1.142 177.194 176.000 0.087 0.000 1.063 192 Q CA 2.175 58.027 55.803 0.081 0.000 0.947 192 Q CB 0.289 29.077 28.738 0.082 0.000 1.201 192 Q HN 1.839 nan 8.270 nan 0.000 0.389 193 G N 3.516 112.380 108.800 0.107 0.000 2.258 193 G HA2 -0.246 3.709 3.960 -0.009 0.000 0.233 193 G HA3 -0.246 3.709 3.960 -0.009 0.000 0.233 193 G C 0.447 175.394 174.900 0.078 0.000 1.006 193 G CA 0.274 45.433 45.100 0.098 0.000 0.620 193 G HN 0.756 nan 8.290 nan 0.000 0.511 194 D N 1.221 121.663 120.400 0.070 0.000 2.323 194 D HA 0.154 4.789 4.640 -0.009 0.000 0.209 194 D C 1.424 177.757 176.300 0.054 0.000 0.973 194 D CA 0.864 54.900 54.000 0.059 0.000 0.874 194 D CB -0.012 40.814 40.800 0.043 0.000 0.930 194 D HN 0.424 nan 8.370 nan 0.000 0.521 195 S N -0.405 115.340 115.700 0.074 0.000 2.558 195 S HA 0.287 4.752 4.470 -0.009 0.000 0.291 195 S C 1.607 176.207 174.600 0.000 0.000 1.306 195 S CA 0.674 58.934 58.200 0.101 0.000 1.056 195 S CB 1.003 64.376 63.200 0.289 0.000 0.836 195 S HN 0.466 nan 8.310 nan 0.000 0.504 196 G N 1.753 110.549 108.800 -0.006 0.000 2.253 196 G HA2 -0.189 3.766 3.960 -0.009 0.000 0.251 196 G HA3 -0.189 3.766 3.960 -0.009 0.000 0.251 196 G C 0.429 175.343 174.900 0.024 0.000 0.998 196 G CA 0.026 45.094 45.100 -0.053 0.000 0.621 196 G HN 1.132 nan 8.290 nan 0.000 0.524 197 G N 0.376 109.214 108.800 0.064 0.000 2.563 197 G HA2 0.636 4.591 3.960 -0.009 0.000 0.283 197 G HA3 0.636 4.591 3.960 -0.009 0.000 0.283 197 G C -2.519 172.486 174.900 0.174 0.000 1.309 197 G CA -0.624 44.542 45.100 0.110 0.000 1.022 197 G HN 0.266 nan 8.290 nan 0.000 0.501 198 P HA 0.156 nan 4.420 nan 0.000 0.280 198 P C -0.798 176.661 177.300 0.264 0.000 1.244 198 P CA -0.034 63.205 63.100 0.232 0.000 0.784 198 P CB 0.857 32.725 31.700 0.281 0.000 0.913 199 H N 3.640 122.814 119.070 0.172 0.000 2.587 199 H HA 0.449 5.000 4.556 -0.009 0.000 0.325 199 H C -1.101 174.275 175.328 0.079 0.000 1.012 199 H CA -0.692 55.417 56.048 0.101 0.000 1.213 199 H CB 0.970 30.750 29.762 0.031 0.000 1.431 199 H HN 0.190 nan 8.280 nan 0.000 0.492 200 V N 2.805 122.655 119.914 -0.107 0.000 2.864 200 V HA 0.660 4.774 4.120 -0.009 0.000 0.314 200 V C -0.237 175.837 176.094 -0.034 0.000 1.073 200 V CA -0.746 61.541 62.300 -0.022 0.000 0.956 200 V CB 1.866 33.611 31.823 -0.130 0.000 1.023 200 V HN 0.720 nan 8.190 nan 0.000 0.435 201 T N 3.120 117.734 114.554 0.101 0.000 2.807 201 T HA 0.525 4.870 4.350 -0.009 0.000 0.279 201 T C -0.314 174.448 174.700 0.103 0.000 0.993 201 T CA -0.447 61.719 62.100 0.109 0.000 0.970 201 T CB 1.396 70.363 68.868 0.164 0.000 0.950 201 T HN 0.920 nan 8.240 nan 0.000 0.441 202 R N 2.524 123.008 120.500 -0.027 0.000 2.308 202 R HA 0.521 4.856 4.340 -0.009 0.000 0.305 202 R C -1.483 174.839 176.300 0.035 0.000 1.053 202 R CA -0.424 55.508 56.100 -0.280 0.000 0.957 202 R CB 0.369 30.390 30.300 -0.466 0.000 1.022 202 R HN 0.576 nan 8.270 nan 0.000 0.461 203 F N 4.485 124.412 119.950 -0.038 0.000 2.579 203 F HA 0.259 4.781 4.527 -0.009 0.000 0.325 203 F C -0.581 175.269 175.800 0.084 0.000 1.162 203 F CA -0.708 57.335 58.000 0.072 0.000 0.946 203 F CB 1.154 40.280 39.000 0.210 0.000 1.211 203 F HN 0.683 nan 8.300 nan 0.000 0.447 204 K N 5.496 125.603 120.400 -0.489 0.000 3.278 204 K HA -0.252 4.063 4.320 -0.009 0.000 0.270 204 K C -0.380 176.151 176.600 -0.115 0.000 0.955 204 K CA 1.164 57.267 56.287 -0.306 0.000 0.723 204 K CB -1.051 31.267 32.500 -0.303 0.000 1.382 204 K HN 0.847 nan 8.250 nan 0.000 0.461 205 D N -1.789 118.527 120.400 -0.140 0.000 3.012 205 D HA -0.142 4.493 4.640 -0.009 0.000 0.222 205 D C -0.475 175.799 176.300 -0.043 0.000 1.167 205 D CA 1.949 55.896 54.000 -0.088 0.000 0.854 205 D CB -0.991 39.811 40.800 0.004 0.000 1.107 205 D HN 0.462 nan 8.370 nan 0.000 0.421 206 T N 0.264 114.764 114.554 -0.089 0.000 2.824 206 T HA 0.489 4.834 4.350 -0.009 0.000 0.282 206 T C -0.370 174.208 174.700 -0.204 0.000 0.993 206 T CA -0.476 61.588 62.100 -0.060 0.000 0.967 206 T CB 1.257 70.113 68.868 -0.019 0.000 0.960 206 T HN -0.112 nan 8.240 nan 0.000 0.441 207 Y N 2.012 122.153 120.300 -0.265 0.000 2.331 207 Y HA 0.584 5.128 4.550 -0.009 0.000 0.338 207 Y C -0.366 175.202 175.900 -0.554 0.000 0.976 207 Y CA -1.130 56.769 58.100 -0.335 0.000 1.137 207 Y CB 0.710 38.830 38.460 -0.567 0.000 1.172 207 Y HN 0.547 nan 8.280 nan 0.000 0.478 208 F N 1.837 121.750 119.950 -0.061 0.000 2.480 208 F HA 0.464 4.985 4.527 -0.009 0.000 0.329 208 F C -0.019 175.745 175.800 -0.060 0.000 1.091 208 F CA -1.243 56.732 58.000 -0.041 0.000 0.972 208 F CB 1.408 40.450 39.000 0.071 0.000 1.150 208 F HN 0.153 nan 8.300 nan 0.000 0.467 209 V N 3.252 123.236 119.914 0.116 0.000 2.470 209 V HA 0.181 4.296 4.120 -0.009 0.000 0.276 209 V C 0.535 176.746 176.094 0.196 0.000 1.040 209 V CA 0.641 63.005 62.300 0.107 0.000 1.008 209 V CB 0.758 32.627 31.823 0.076 0.000 0.990 209 V HN 1.016 nan 8.190 nan 0.000 0.477 210 T N 2.706 117.411 114.554 0.253 0.000 2.959 210 T HA 0.478 4.823 4.350 -0.009 0.000 0.254 210 T C 0.585 175.459 174.700 0.290 0.000 1.003 210 T CA 0.376 62.617 62.100 0.236 0.000 0.950 210 T CB 0.565 69.583 68.868 0.251 0.000 1.090 210 T HN 1.097 nan 8.240 nan 0.000 0.503 211 G N 0.601 109.635 108.800 0.389 0.000 2.692 211 G HA2 0.655 4.610 3.960 -0.009 0.000 0.291 211 G HA3 0.655 4.610 3.960 -0.009 0.000 0.291 211 G C -1.924 173.193 174.900 0.362 0.000 1.423 211 G CA -0.982 44.370 45.100 0.419 0.000 0.843 211 G HN 0.309 nan 8.290 nan 0.000 0.486 212 I N 0.946 121.700 120.570 0.307 0.000 2.406 212 I HA 0.275 4.439 4.170 -0.009 0.000 0.290 212 I C 0.218 176.455 176.117 0.199 0.000 0.999 212 I CA -1.062 60.377 61.300 0.232 0.000 1.124 212 I CB 2.166 40.251 38.000 0.141 0.000 1.289 212 I HN 0.161 nan 8.210 nan 0.000 0.441 213 V N 5.273 125.292 119.914 0.175 0.000 2.509 213 V HA -0.052 4.063 4.120 -0.009 0.000 0.297 213 V C 0.863 176.928 176.094 -0.049 0.000 1.014 213 V CA 0.749 63.002 62.300 -0.079 0.000 1.127 213 V CB 0.733 32.554 31.823 -0.004 0.000 0.925 213 V HN 0.984 nan 8.190 nan 0.000 0.480 214 S N 4.927 120.513 115.700 -0.190 0.000 3.142 214 S HA 0.371 4.835 4.470 -0.009 0.000 0.223 214 S C -0.081 174.628 174.600 0.182 0.000 0.939 214 S CA 0.058 58.324 58.200 0.110 0.000 0.826 214 S CB 0.542 63.814 63.200 0.120 0.000 0.823 214 S HN 0.892 nan 8.310 nan 0.000 0.612 215 W N -0.152 121.034 121.300 -0.189 0.000 3.005 215 W HA 0.636 5.295 4.660 -0.001 0.000 0.343 215 W C -0.694 175.680 176.519 -0.242 0.000 1.243 215 W CA -0.640 56.556 57.345 -0.248 0.000 1.186 215 W CB 0.392 29.608 29.460 -0.406 0.000 1.453 215 W HN 0.545 nan 8.180 nan 0.000 0.575 216 G N 0.350 109.215 108.800 0.109 0.000 2.601 216 G HA2 0.465 4.419 3.960 -0.009 0.000 0.291 216 G HA3 0.465 4.419 3.960 -0.009 0.000 0.291 216 G C -1.842 173.169 174.900 0.186 0.000 1.456 216 G CA -0.847 44.258 45.100 0.008 0.000 0.804 216 G HN 0.489 nan 8.290 nan 0.000 0.499 220 c N -0.552 118.060 118.600 0.020 0.000 2.608 220 c HA 0.760 5.324 4.570 -0.009 0.000 0.325 220 c C 1.023 175.118 174.090 0.008 0.000 1.147 220 c CA 0.567 56.901 56.329 0.009 0.000 1.359 220 c CB 0.391 42.911 42.510 0.016 0.000 1.912 220 c HN 2.582 nan 8.230 nan 0.000 0.466 221 A N 2.114 124.929 122.820 -0.007 0.000 2.847 221 A HA -0.211 4.104 4.320 -0.009 0.000 0.263 221 A C 1.183 178.755 177.584 -0.021 0.000 1.391 221 A CA 1.661 53.693 52.037 -0.009 0.000 0.866 221 A CB -1.574 17.433 19.000 0.011 0.000 1.057 221 A HN 0.943 nan 8.150 nan 0.000 0.673 222 R N -0.878 119.602 120.500 -0.034 0.000 0.578 222 R HA 0.343 4.678 4.340 -0.009 0.000 0.048 222 R C 2.015 178.268 176.300 -0.080 0.000 0.480 222 R CA 0.362 56.438 56.100 -0.039 0.000 2.166 222 R CB -0.698 29.587 30.300 -0.025 0.000 0.498 222 R HN 1.359 nan 8.270 nan 0.000 0.803 223 G N 1.693 110.385 108.800 -0.180 0.000 2.374 223 G HA2 -0.307 3.648 3.960 -0.009 0.000 0.322 223 G HA3 -0.307 3.648 3.960 -0.009 0.000 0.322 223 G C -0.072 174.658 174.900 -0.283 0.000 0.986 223 G CA 1.329 46.309 45.100 -0.200 0.000 0.712 223 G HN 0.177 nan 8.290 nan 0.000 0.525 224 K N -1.186 118.995 120.400 -0.365 0.000 2.385 224 K HA 0.637 4.951 4.320 -0.009 0.000 0.248 224 K C -0.998 175.313 176.600 -0.481 0.000 0.955 224 K CA -0.795 55.312 56.287 -0.301 0.000 0.816 224 K CB 1.776 34.218 32.500 -0.097 0.000 1.250 224 K HN 0.108 nan 8.250 nan 0.000 0.434 225 Y N -1.110 119.170 120.300 -0.033 0.000 2.598 225 Y HA 0.475 5.019 4.550 -0.010 0.000 0.340 225 Y C 1.008 176.827 175.900 -0.135 0.000 1.038 225 Y CA -0.927 57.141 58.100 -0.053 0.000 1.100 225 Y CB 1.561 39.998 38.460 -0.039 0.000 1.281 225 Y HN 0.702 nan 8.280 nan 0.000 0.488 226 G N 1.746 110.587 108.800 0.068 0.000 2.432 226 G HA2 0.487 4.442 3.960 -0.009 0.000 0.257 226 G HA3 0.487 4.442 3.960 -0.009 0.000 0.257 226 G C -0.889 173.823 174.900 -0.314 0.000 1.238 226 G CA -0.348 44.663 45.100 -0.148 0.000 0.838 226 G HN 0.339 nan 8.290 nan 0.000 0.547 227 I N 1.602 121.713 120.570 -0.765 0.000 2.378 227 I HA 0.374 4.539 4.170 -0.009 0.000 0.291 227 I C -0.990 174.535 176.117 -0.987 0.000 0.992 227 I CA -1.188 59.563 61.300 -0.915 0.000 1.154 227 I CB 1.178 38.168 38.000 -1.683 0.000 1.315 227 I HN 0.359 nan 8.210 nan 0.000 0.448 228 Y N 2.546 122.392 120.300 -0.756 0.000 2.462 228 Y HA 0.362 4.907 4.550 -0.008 0.000 0.346 228 Y C 0.753 176.390 175.900 -0.439 0.000 0.976 228 Y CA -0.881 56.812 58.100 -0.678 0.000 1.044 228 Y CB 1.773 39.496 38.460 -1.230 0.000 1.230 228 Y HN 0.429 nan 8.280 nan 0.000 0.455 229 T N 2.818 117.387 114.554 0.024 0.000 2.853 229 T HA 0.036 4.381 4.350 -0.009 0.000 0.298 229 T C 0.084 174.983 174.700 0.333 0.000 0.978 229 T CA -0.447 61.757 62.100 0.173 0.000 1.152 229 T CB 0.072 69.038 68.868 0.163 0.000 0.914 229 T HN 0.395 nan 8.240 nan 0.000 0.539 230 K N 3.833 124.474 120.400 0.401 0.000 2.294 230 K HA 0.138 4.453 4.320 -0.009 0.000 0.288 230 K C 1.060 177.845 176.600 0.309 0.000 1.072 230 K CA -0.308 56.222 56.287 0.405 0.000 0.960 230 K CB -0.052 32.589 32.500 0.236 0.000 1.043 230 K HN 0.393 nan 8.250 nan 0.000 0.455 231 V N 3.201 123.297 119.914 0.304 0.000 2.392 231 V HA -0.282 3.832 4.120 -0.009 0.000 0.249 231 V C 2.291 178.508 176.094 0.205 0.000 1.059 231 V CA 2.395 64.873 62.300 0.296 0.000 1.051 231 V CB -0.702 31.270 31.823 0.249 0.000 0.658 231 V HN 0.994 nan 8.190 nan 0.000 0.455 232 T N -1.012 113.591 114.554 0.082 0.000 2.803 232 T HA -0.171 4.173 4.350 -0.009 0.000 0.269 232 T C 1.811 176.484 174.700 -0.045 0.000 1.052 232 T CA 1.390 63.496 62.100 0.009 0.000 1.136 232 T CB -0.496 68.330 68.868 -0.071 0.000 0.864 232 T HN 0.491 nan 8.240 nan 0.000 0.467 233 A N 0.187 122.919 122.820 -0.146 0.000 2.172 233 A HA 0.307 4.622 4.320 -0.009 0.000 0.216 233 A C 1.328 178.555 177.584 -0.595 0.000 1.154 233 A CA 0.512 52.291 52.037 -0.430 0.000 0.701 233 A CB -0.673 17.919 19.000 -0.680 0.000 0.789 233 A HN 0.575 nan 8.150 nan 0.000 0.465 234 F N -1.799 118.221 119.950 0.118 0.000 2.724 234 F HA 0.278 4.800 4.527 -0.010 0.000 0.310 234 F C 1.196 177.159 175.800 0.273 0.000 1.107 234 F CA -0.703 57.423 58.000 0.211 0.000 1.218 234 F CB 0.397 39.496 39.000 0.164 0.000 1.042 234 F HN -0.015 nan 8.300 nan 0.000 0.540 235 L N 0.289 121.685 121.223 0.289 0.000 2.079 235 L HA -0.171 4.164 4.340 -0.009 0.000 0.210 235 L C 2.231 179.232 176.870 0.219 0.000 1.081 235 L CA 1.756 56.733 54.840 0.229 0.000 0.752 235 L CB -0.840 41.303 42.059 0.140 0.000 0.896 235 L HN 0.008 nan 8.230 nan 0.000 0.433 236 K N -1.968 118.562 120.400 0.218 0.000 2.155 236 K HA -0.199 4.116 4.320 -0.009 0.000 0.203 236 K C 1.918 178.656 176.600 0.230 0.000 1.052 236 K CA 0.971 57.366 56.287 0.180 0.000 0.948 236 K CB -0.535 32.055 32.500 0.149 0.000 0.728 236 K HN 0.361 nan 8.250 nan 0.000 0.448 237 W N 0.614 122.017 121.300 0.172 0.000 2.381 237 W HA -0.049 4.606 4.660 -0.008 0.000 0.301 237 W C 1.366 177.948 176.519 0.104 0.000 1.205 237 W CA 1.189 58.636 57.345 0.171 0.000 1.285 237 W CB -0.036 29.630 29.460 0.344 0.000 1.133 237 W HN -0.059 nan 8.180 nan 0.000 0.521 238 I N 0.637 121.459 120.570 0.420 0.000 2.179 238 I HA -0.325 3.840 4.170 -0.009 0.000 0.242 238 I C 2.084 178.156 176.117 -0.075 0.000 1.088 238 I CA 1.777 63.182 61.300 0.175 0.000 1.357 238 I CB -0.654 37.509 38.000 0.272 0.000 1.051 238 I HN -0.108 nan 8.210 nan 0.000 0.409 239 D N 0.458 120.849 120.400 -0.013 0.000 2.104 239 D HA -0.201 4.433 4.640 -0.009 0.000 0.194 239 D C 2.231 178.443 176.300 -0.147 0.000 0.994 239 D CA 1.116 55.075 54.000 -0.069 0.000 0.830 239 D CB -0.293 40.503 40.800 -0.007 0.000 0.959 239 D HN 0.190 nan 8.370 nan 0.000 0.452 240 R N 0.426 120.830 120.500 -0.160 0.000 2.081 240 R HA -0.080 4.255 4.340 -0.009 0.000 0.235 240 R C 2.184 178.294 176.300 -0.318 0.000 1.131 240 R CA 1.342 57.315 56.100 -0.211 0.000 0.960 240 R CB -0.045 30.129 30.300 -0.211 0.000 0.856 240 R HN 0.027 nan 8.270 nan 0.000 0.436 241 S N 0.492 115.901 115.700 -0.485 0.000 2.399 241 S HA -0.101 4.364 4.470 -0.009 0.000 0.231 241 S C 1.758 176.095 174.600 -0.439 0.000 1.022 241 S CA 1.290 59.178 58.200 -0.520 0.000 0.983 241 S CB -0.033 62.718 63.200 -0.749 0.000 0.803 241 S HN 0.346 nan 8.310 nan 0.000 0.480 242 M N 0.415 119.683 119.600 -0.554 0.000 2.562 242 M HA 0.055 4.530 4.480 -0.009 0.000 0.257 242 M C 1.676 177.745 176.300 -0.386 0.000 1.099 242 M CA 0.904 55.644 55.300 -0.932 0.000 1.099 242 M CB -0.012 32.102 32.600 -0.810 0.000 1.427 242 M HN 0.180 nan 8.290 nan 0.000 0.489 243 K N -0.745 119.528 120.400 -0.211 0.000 2.325 243 K HA 0.131 4.445 4.320 -0.009 0.000 0.203 243 K C 1.027 177.587 176.600 -0.067 0.000 1.128 243 K CA 0.969 57.201 56.287 -0.091 0.000 0.931 243 K CB 0.423 32.876 32.500 -0.079 0.000 1.125 243 K HN 0.281 nan 8.250 nan 0.000 0.487 244 T N 0.000 114.493 114.554 -0.102 0.000 3.816 244 T HA 0.000 4.345 4.350 -0.009 0.000 0.228 244 T CA 0.000 62.048 62.100 -0.087 0.000 1.349 244 T CB 0.000 68.819 68.868 -0.082 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658