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 1xcc_1_A DATA FIRST_RESID 2 DATA SEQUENCE GYHLGATFPN FTAKASGIDG DFELYKYIEN SWAILFSHPN DFTPVCTTEL DATA SEQUENCE AELGKMHEDF LKLNCKLIGF SCNSKESHDK WIEDIKYYGK LNKWEIPIVC DATA SEQUENCE DESRELANKL KIMDEQEKDI TGLPLTCRCL FFISPEKKIK ATVLYPATTG DATA SEQUENCE RNAHEILRVL KSLQLTYTTP VATPVNWNEG DKCCVIPTLQ DDEISKHFKN DATA SEQUENCE EITKVEMPSK KKYLRFVNL 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 2 G C 0.000 174.699 174.900 -0.335 0.000 0.946 2 G CA 0.000 44.990 45.100 -0.183 0.000 0.502 3 Y N 4.249 124.650 120.300 0.168 0.000 2.919 3 Y HA 0.459 5.010 4.550 0.001 0.000 0.341 3 Y C 0.851 176.851 175.900 0.167 0.000 1.045 3 Y CA -1.179 56.993 58.100 0.120 0.000 1.218 3 Y CB 0.032 38.534 38.460 0.069 0.000 1.137 3 Y HN 0.524 nan 8.280 nan 0.000 0.577 4 H N 0.838 120.029 119.070 0.201 0.000 2.509 4 H HA 0.381 4.937 4.556 0.001 0.000 0.360 4 H C -0.199 175.252 175.328 0.204 0.000 1.398 4 H CA -0.862 55.288 56.048 0.171 0.000 1.429 4 H CB 0.679 30.495 29.762 0.089 0.000 1.611 4 H HN 0.375 nan 8.280 nan 0.000 0.606 5 L N 0.100 121.450 121.223 0.210 0.000 2.416 5 L HA 0.149 4.489 4.340 0.001 0.000 0.272 5 L C 1.475 178.411 176.870 0.109 0.000 1.161 5 L CA 0.933 55.866 54.840 0.156 0.000 0.845 5 L CB 0.792 42.949 42.059 0.162 0.000 1.119 5 L HN 1.126 nan 8.230 nan 0.000 0.464 6 G N 1.979 110.831 108.800 0.086 0.000 2.241 6 G HA2 -0.263 3.697 3.960 0.001 0.000 0.244 6 G HA3 -0.263 3.697 3.960 0.001 0.000 0.244 6 G C 0.454 175.363 174.900 0.014 0.000 0.998 6 G CA 0.022 45.167 45.100 0.075 0.000 0.621 6 G HN 0.937 nan 8.290 nan 0.000 0.519 7 A N 0.181 122.912 122.820 -0.148 0.000 2.406 7 A HA 0.622 4.943 4.320 0.001 0.000 0.243 7 A C 0.754 178.369 177.584 0.051 0.000 1.082 7 A CA 1.286 53.237 52.037 -0.143 0.000 0.786 7 A CB 0.249 19.007 19.000 -0.403 0.000 1.029 7 A HN 0.768 nan 8.150 nan 0.000 0.495 8 T N 1.646 116.257 114.554 0.095 0.000 2.817 8 T HA 0.344 4.695 4.350 0.001 0.000 0.293 8 T C -0.312 174.464 174.700 0.127 0.000 0.964 8 T CA 0.312 62.484 62.100 0.121 0.000 1.085 8 T CB -0.099 68.839 68.868 0.116 0.000 0.921 8 T HN 0.371 nan 8.240 nan 0.000 0.502 9 F N 7.278 127.229 119.950 0.003 0.000 2.467 9 F HA 0.316 4.844 4.527 0.001 0.000 0.362 9 F C -1.647 174.155 175.800 0.002 0.000 1.090 9 F CA -2.138 55.789 58.000 -0.121 0.000 1.202 9 F CB 0.758 39.680 39.000 -0.130 0.000 1.113 9 F HN 0.335 nan 8.300 nan 0.000 0.541 10 P HA 0.015 nan 4.420 nan 0.000 0.275 10 P C -0.828 176.433 177.300 -0.065 0.000 1.227 10 P CA -0.322 62.669 63.100 -0.180 0.000 0.781 10 P CB 0.754 32.281 31.700 -0.288 0.000 0.906 11 N N 1.966 120.419 118.700 -0.412 0.000 2.416 11 N HA 0.262 5.002 4.740 0.001 0.000 0.246 11 N C -0.634 174.756 175.510 -0.200 0.000 1.260 11 N CA 0.218 52.813 53.050 -0.758 0.000 0.897 11 N CB -0.318 37.380 38.487 -1.316 0.000 1.110 11 N HN 0.367 nan 8.380 nan 0.000 0.439 12 F N -1.920 117.956 119.950 -0.123 0.000 2.686 12 F HA 0.562 5.090 4.527 0.001 0.000 0.311 12 F C -0.636 175.181 175.800 0.028 0.000 1.128 12 F CA -1.123 56.862 58.000 -0.025 0.000 0.946 12 F CB 0.960 39.990 39.000 0.050 0.000 1.336 12 F HN 0.357 nan 8.300 nan 0.000 0.457 13 T N 0.042 114.803 114.554 0.345 0.000 2.893 13 T HA 0.958 5.308 4.350 0.001 0.000 0.291 13 T C -1.035 173.876 174.700 0.353 0.000 1.028 13 T CA -0.027 62.242 62.100 0.281 0.000 0.995 13 T CB 1.488 70.416 68.868 0.101 0.000 1.051 13 T HN 2.037 nan 8.240 nan 0.000 0.470 14 A N 2.314 125.342 122.820 0.347 0.000 2.586 14 A HA 0.764 5.084 4.320 0.001 0.000 0.290 14 A C -1.130 176.551 177.584 0.161 0.000 1.086 14 A CA -1.102 51.069 52.037 0.224 0.000 0.665 14 A CB 1.124 20.257 19.000 0.222 0.000 1.279 14 A HN 0.765 nan 8.150 nan 0.000 0.423 15 K N 0.003 120.437 120.400 0.057 0.000 2.180 15 K HA 0.735 5.055 4.320 0.001 0.000 0.251 15 K C 0.049 176.653 176.600 0.007 0.000 1.014 15 K CA 0.430 56.737 56.287 0.034 0.000 0.913 15 K CB 1.064 33.555 32.500 -0.015 0.000 1.008 15 K HN 1.384 nan 8.250 nan 0.000 0.490 16 A N 0.210 123.039 122.820 0.015 0.000 2.612 16 A HA 0.430 4.750 4.320 0.001 0.000 0.293 16 A C -0.567 177.046 177.584 0.047 0.000 1.075 16 A CA -0.657 51.367 52.037 -0.023 0.000 0.680 16 A CB 0.906 19.805 19.000 -0.168 0.000 1.279 16 A HN 0.686 nan 8.150 nan 0.000 0.411 17 S N 0.170 115.925 115.700 0.091 0.000 2.560 17 S HA 0.453 4.923 4.470 0.001 0.000 0.284 17 S C 1.274 175.926 174.600 0.086 0.000 1.327 17 S CA 0.903 59.169 58.200 0.110 0.000 1.055 17 S CB 0.765 64.036 63.200 0.118 0.000 0.868 17 S HN 2.776 nan 8.310 nan 0.000 0.506 18 G N 2.079 110.934 108.800 0.092 0.000 2.267 18 G HA2 -0.259 3.702 3.960 0.001 0.000 0.257 18 G HA3 -0.259 3.702 3.960 0.001 0.000 0.257 18 G C 0.084 175.033 174.900 0.082 0.000 0.998 18 G CA 0.345 45.503 45.100 0.096 0.000 0.620 18 G HN 1.712 nan 8.290 nan 0.000 0.529 19 I N -3.325 117.291 120.570 0.076 0.000 2.646 19 I HA 0.766 4.936 4.170 0.001 0.000 0.299 19 I C 0.136 176.291 176.117 0.064 0.000 1.036 19 I CA -1.148 60.197 61.300 0.074 0.000 1.074 19 I CB 1.853 39.907 38.000 0.091 0.000 1.258 19 I HN -0.180 nan 8.210 nan 0.000 0.430 20 D N 3.369 123.802 120.400 0.056 0.000 2.366 20 D HA 0.151 4.791 4.640 0.001 0.000 0.205 20 D C 0.998 177.325 176.300 0.045 0.000 1.022 20 D CA 0.363 54.389 54.000 0.045 0.000 0.868 20 D CB 0.774 41.596 40.800 0.037 0.000 0.953 20 D HN 0.799 nan 8.370 nan 0.000 0.514 21 G N 0.410 109.242 108.800 0.054 0.000 2.580 21 G HA2 0.112 4.073 3.960 0.001 0.000 0.278 21 G HA3 0.112 4.073 3.960 0.001 0.000 0.278 21 G C -0.074 174.871 174.900 0.075 0.000 1.212 21 G CA -0.415 44.718 45.100 0.054 0.000 0.939 21 G HN -0.161 nan 8.290 nan 0.000 0.513 22 D N -0.528 119.915 120.400 0.070 0.000 2.455 22 D HA 0.103 4.743 4.640 0.001 0.000 0.241 22 D C -0.547 175.835 176.300 0.136 0.000 1.138 22 D CA 0.478 54.536 54.000 0.097 0.000 0.877 22 D CB 1.105 41.944 40.800 0.065 0.000 1.187 22 D HN 0.121 nan 8.370 nan 0.000 0.451 23 F N 1.793 121.753 119.950 0.017 0.000 2.405 23 F HA 0.191 4.719 4.527 0.001 0.000 0.355 23 F C 0.268 176.065 175.800 -0.005 0.000 1.121 23 F CA -0.644 57.352 58.000 -0.006 0.000 1.112 23 F CB 0.865 39.853 39.000 -0.020 0.000 1.126 23 F HN 0.148 nan 8.300 nan 0.000 0.481 24 E N 6.341 126.285 120.200 -0.426 0.000 2.133 24 E HA 0.150 4.501 4.350 0.001 0.000 0.274 24 E C 0.390 176.593 176.600 -0.662 0.000 0.930 24 E CA -0.593 55.581 56.400 -0.377 0.000 0.770 24 E CB 1.680 31.251 29.700 -0.214 0.000 1.104 24 E HN 0.945 nan 8.360 nan 0.000 0.403 25 L N 6.359 127.236 121.223 -0.576 0.000 1.989 25 L HA -0.232 4.108 4.340 0.001 0.000 0.211 25 L C 1.544 178.355 176.870 -0.098 0.000 1.071 25 L CA 1.938 56.519 54.840 -0.431 0.000 0.749 25 L CB -0.489 41.178 42.059 -0.654 0.000 0.890 25 L HN 0.700 nan 8.230 nan 0.000 0.431 26 Y N 0.104 120.254 120.300 -0.249 0.000 2.242 26 Y HA -0.174 4.376 4.550 0.001 0.000 0.291 26 Y C 2.490 178.304 175.900 -0.143 0.000 1.137 26 Y CA 0.726 58.735 58.100 -0.152 0.000 1.181 26 Y CB -0.763 37.633 38.460 -0.108 0.000 0.989 26 Y HN 0.194 nan 8.280 nan 0.000 0.527 27 K N -0.484 119.914 120.400 -0.003 0.000 2.020 27 K HA -0.254 4.066 4.320 0.001 0.000 0.212 27 K C 2.086 178.651 176.600 -0.059 0.000 1.050 27 K CA 1.731 57.985 56.287 -0.056 0.000 0.929 27 K CB -1.372 31.067 32.500 -0.102 0.000 0.714 27 K HN 0.403 nan 8.250 nan 0.000 0.443 28 Y N 1.635 121.771 120.300 -0.273 0.000 2.293 28 Y HA -0.072 4.479 4.550 0.001 0.000 0.291 28 Y C 1.708 177.556 175.900 -0.086 0.000 1.137 28 Y CA 1.104 59.078 58.100 -0.209 0.000 1.202 28 Y CB 0.009 38.257 38.460 -0.353 0.000 0.990 28 Y HN 0.119 nan 8.280 nan 0.000 0.537 29 I N -2.282 118.240 120.570 -0.081 0.000 3.914 29 I HA 0.251 4.422 4.170 0.001 0.000 0.333 29 I C 0.184 176.208 176.117 -0.156 0.000 1.449 29 I CA -0.254 60.966 61.300 -0.133 0.000 1.135 29 I CB -0.335 37.636 38.000 -0.049 0.000 1.073 29 I HN -0.104 nan 8.210 nan 0.000 0.401 30 E N 2.881 122.996 120.200 -0.142 0.000 2.415 30 E HA -0.037 4.314 4.350 0.001 0.000 0.263 30 E C -0.082 176.442 176.600 -0.127 0.000 0.995 30 E CA 0.124 56.442 56.400 -0.137 0.000 0.915 30 E CB 0.277 29.920 29.700 -0.096 0.000 0.951 30 E HN 0.471 nan 8.360 nan 0.000 0.449 31 N N 1.756 120.377 118.700 -0.132 0.000 2.747 31 N HA -0.176 4.564 4.740 0.001 0.000 0.249 31 N C -1.335 174.119 175.510 -0.093 0.000 1.107 31 N CA 1.050 54.039 53.050 -0.102 0.000 0.707 31 N CB -1.185 37.265 38.487 -0.062 0.000 1.054 31 N HN 0.186 nan 8.380 nan 0.000 0.555 32 S N -0.979 114.640 115.700 -0.134 0.000 2.540 32 S HA 0.459 4.929 4.470 0.001 0.000 0.275 32 S C -0.382 174.143 174.600 -0.125 0.000 1.123 32 S CA -0.753 57.403 58.200 -0.073 0.000 0.907 32 S CB 1.102 64.255 63.200 -0.079 0.000 1.081 32 S HN 0.278 nan 8.310 nan 0.000 0.476 33 W N 2.142 123.398 121.300 -0.075 0.000 2.148 33 W HA 0.466 5.127 4.660 0.001 0.000 0.347 33 W C 0.488 176.986 176.519 -0.035 0.000 1.288 33 W CA 0.361 57.670 57.345 -0.059 0.000 1.252 33 W CB 0.375 29.815 29.460 -0.034 0.000 1.156 33 W HN 0.698 nan 8.180 nan 0.000 0.580 34 A N 3.195 126.135 122.820 0.200 0.000 2.549 34 A HA 0.783 5.103 4.320 0.001 0.000 0.297 34 A C -1.554 176.073 177.584 0.072 0.000 1.061 34 A CA -0.814 51.286 52.037 0.106 0.000 0.690 34 A CB 1.041 20.052 19.000 0.018 0.000 1.287 34 A HN 0.515 nan 8.150 nan 0.000 0.402 35 I N 2.965 123.537 120.570 0.003 0.000 2.410 35 I HA 0.303 4.474 4.170 0.001 0.000 0.286 35 I C -0.797 175.317 176.117 -0.005 0.000 1.009 35 I CA -0.619 60.597 61.300 -0.141 0.000 1.111 35 I CB 1.676 39.457 38.000 -0.365 0.000 1.262 35 I HN 0.512 nan 8.210 nan 0.000 0.443 36 L N 8.874 130.089 121.223 -0.014 0.000 2.272 36 L HA 0.585 4.925 4.340 0.001 0.000 0.289 36 L C -1.255 175.699 176.870 0.140 0.000 1.032 36 L CA -0.273 54.597 54.840 0.050 0.000 0.810 36 L CB 0.947 42.965 42.059 -0.070 0.000 1.205 36 L HN 0.552 nan 8.230 nan 0.000 0.422 37 F N 2.620 122.563 119.950 -0.012 0.000 2.556 37 F HA 0.724 5.252 4.527 0.001 0.000 0.314 37 F C -0.249 175.603 175.800 0.088 0.000 1.106 37 F CA -0.774 57.214 58.000 -0.020 0.000 0.911 37 F CB 1.485 40.431 39.000 -0.090 0.000 1.190 37 F HN 0.490 nan 8.300 nan 0.000 0.448 38 S N 2.260 117.997 115.700 0.063 0.000 2.681 38 S HA 0.699 5.169 4.470 0.001 0.000 0.299 38 S C -1.136 173.590 174.600 0.210 0.000 1.113 38 S CA -0.537 57.705 58.200 0.070 0.000 1.013 38 S CB 1.392 64.605 63.200 0.021 0.000 1.076 38 S HN 1.098 nan 8.310 nan 0.000 0.534 39 H N -0.795 118.350 119.070 0.125 0.000 2.895 39 H HA 0.495 5.052 4.556 0.001 0.000 0.373 39 H C -2.818 172.552 175.328 0.071 0.000 1.174 39 H CA -2.060 54.062 56.048 0.123 0.000 1.144 39 H CB 1.185 31.047 29.762 0.167 0.000 1.793 39 H HN 0.392 nan 8.280 nan 0.000 0.551 40 P HA -0.128 nan 4.420 nan 0.000 0.214 40 P C 0.094 177.339 177.300 -0.091 0.000 1.162 40 P CA 1.025 64.116 63.100 -0.014 0.000 0.879 40 P CB 0.454 32.175 31.700 0.035 0.000 0.786 41 N N -0.708 117.981 118.700 -0.018 0.000 2.324 41 N HA 0.163 4.903 4.740 0.001 0.000 0.285 41 N C -1.230 174.105 175.510 -0.292 0.000 1.076 41 N CA -0.513 52.469 53.050 -0.115 0.000 0.864 41 N CB 1.110 39.542 38.487 -0.091 0.000 1.632 41 N HN -0.286 nan 8.380 nan 0.000 0.478 42 D N 1.218 121.330 120.400 -0.479 0.000 2.390 42 D HA 0.139 4.780 4.640 0.001 0.000 0.236 42 D C 0.344 176.009 176.300 -1.059 0.000 1.189 42 D CA 0.761 53.936 54.000 -1.375 0.000 0.887 42 D CB 0.053 40.343 40.800 -0.851 0.000 1.198 42 D HN 0.527 nan 8.370 nan 0.000 0.444 43 F N -1.951 117.038 119.950 -1.601 0.000 3.080 43 F HA -0.239 4.289 4.527 0.001 0.000 0.292 43 F C 0.626 176.263 175.800 -0.271 0.000 0.891 43 F CA 0.739 58.406 58.000 -0.555 0.000 1.086 43 F CB -2.473 36.364 39.000 -0.272 0.000 1.095 43 F HN 0.282 nan 8.300 nan 0.000 0.633 44 T N -3.366 111.096 114.554 -0.153 0.000 2.906 44 T HA 0.649 5.000 4.350 0.001 0.000 0.295 44 T C -1.574 173.145 174.700 0.032 0.000 1.075 44 T CA -1.504 60.580 62.100 -0.027 0.000 1.005 44 T CB 3.213 72.052 68.868 -0.049 0.000 1.136 44 T HN -0.222 nan 8.240 nan 0.000 0.498 45 P HA -0.004 nan 4.420 nan 0.000 0.216 45 P C 1.687 178.975 177.300 -0.020 0.000 1.153 45 P CA 0.497 63.596 63.100 -0.001 0.000 0.844 45 P CB -0.124 31.576 31.700 -0.000 0.000 0.787 46 V N 0.459 120.383 119.914 0.018 0.000 2.358 46 V HA -0.237 3.884 4.120 0.001 0.000 0.246 46 V C 2.891 179.019 176.094 0.057 0.000 1.047 46 V CA 2.029 64.349 62.300 0.033 0.000 1.035 46 V CB -1.511 30.348 31.823 0.059 0.000 0.658 46 V HN 0.157 nan 8.190 nan 0.000 0.452 47 C N -0.226 119.132 119.300 0.096 0.000 2.413 47 C HA -0.179 4.282 4.460 0.001 0.000 0.276 47 C C 2.950 178.072 174.990 0.220 0.000 1.248 47 C CA 1.691 60.807 59.018 0.163 0.000 1.742 47 C CB -1.438 26.367 27.740 0.108 0.000 2.017 47 C HN 0.622 nan 8.230 nan 0.000 0.481 48 T N 1.022 115.704 114.554 0.214 0.000 2.746 48 T HA -0.175 4.176 4.350 0.001 0.000 0.267 48 T C 1.960 176.552 174.700 -0.180 0.000 1.039 48 T CA 2.255 64.365 62.100 0.016 0.000 1.142 48 T CB -0.626 68.233 68.868 -0.016 0.000 0.866 48 T HN 0.842 nan 8.240 nan 0.000 0.444 49 T N 1.097 115.530 114.554 -0.201 0.000 2.777 49 T HA -0.070 4.280 4.350 0.001 0.000 0.266 49 T C 1.759 176.472 174.700 0.021 0.000 1.040 49 T CA 1.139 63.175 62.100 -0.108 0.000 1.141 49 T CB -0.368 68.467 68.868 -0.055 0.000 0.868 49 T HN 0.473 nan 8.240 nan 0.000 0.444 50 E N 1.063 121.275 120.200 0.019 0.000 2.031 50 E HA -0.053 4.298 4.350 0.001 0.000 0.193 50 E C 2.245 178.851 176.600 0.009 0.000 0.994 50 E CA 1.216 57.628 56.400 0.020 0.000 0.800 50 E CB -0.380 29.353 29.700 0.054 0.000 0.752 50 E HN 0.349 nan 8.360 nan 0.000 0.447 51 L N 1.009 122.247 121.223 0.024 0.000 2.042 51 L HA -0.209 4.131 4.340 0.001 0.000 0.210 51 L C 2.465 179.416 176.870 0.135 0.000 1.076 51 L CA 1.679 56.556 54.840 0.061 0.000 0.749 51 L CB -0.636 41.309 42.059 -0.190 0.000 0.893 51 L HN 0.109 nan 8.230 nan 0.000 0.432 52 A N -0.631 122.218 122.820 0.048 0.000 1.892 52 A HA -0.313 4.007 4.320 0.001 0.000 0.218 52 A C 2.296 179.957 177.584 0.129 0.000 1.188 52 A CA 2.169 54.291 52.037 0.142 0.000 0.631 52 A CB -0.643 18.511 19.000 0.256 0.000 0.822 52 A HN 0.421 nan 8.150 nan 0.000 0.447 53 E N -0.069 120.180 120.200 0.082 0.000 2.051 53 E HA -0.101 4.250 4.350 0.001 0.000 0.192 53 E C 1.869 178.474 176.600 0.009 0.000 0.991 53 E CA 1.236 57.656 56.400 0.033 0.000 0.799 53 E CB -0.374 29.323 29.700 -0.005 0.000 0.748 53 E HN 0.589 nan 8.360 nan 0.000 0.449 54 L N -0.584 120.617 121.223 -0.036 0.000 2.141 54 L HA -0.049 4.291 4.340 0.001 0.000 0.209 54 L C 2.380 179.197 176.870 -0.089 0.000 1.094 54 L CA 1.087 55.858 54.840 -0.115 0.000 0.763 54 L CB -0.610 41.233 42.059 -0.361 0.000 0.908 54 L HN 0.307 nan 8.230 nan 0.000 0.437 55 G N 0.103 108.877 108.800 -0.043 0.000 2.421 55 G HA2 -0.236 3.724 3.960 0.001 0.000 0.216 55 G HA3 -0.236 3.724 3.960 0.001 0.000 0.216 55 G C 1.641 176.534 174.900 -0.011 0.000 1.171 55 G CA 0.481 45.491 45.100 -0.149 0.000 0.775 55 G HN 0.308 nan 8.290 nan 0.000 0.543 56 K N -0.308 120.121 120.400 0.048 0.000 2.152 56 K HA 0.056 4.376 4.320 0.001 0.000 0.206 56 K C 2.335 178.970 176.600 0.059 0.000 1.048 56 K CA 1.043 57.358 56.287 0.046 0.000 0.933 56 K CB -0.166 32.356 32.500 0.036 0.000 0.721 56 K HN 0.317 nan 8.250 nan 0.000 0.447 57 M N -0.372 119.284 119.600 0.093 0.000 2.495 57 M HA -0.029 4.452 4.480 0.001 0.000 0.237 57 M C 1.754 178.220 176.300 0.276 0.000 1.131 57 M CA 0.363 55.754 55.300 0.152 0.000 1.032 57 M CB -0.090 32.653 32.600 0.239 0.000 1.513 57 M HN 0.260 nan 8.290 nan 0.000 0.488 58 H N 1.258 120.372 119.070 0.074 0.000 2.319 58 H HA -0.232 4.324 4.556 0.001 0.000 0.297 58 H C 2.050 177.430 175.328 0.086 0.000 1.097 58 H CA 2.095 58.178 56.048 0.057 0.000 1.285 58 H CB 0.169 29.857 29.762 -0.124 0.000 1.368 58 H HN 0.528 nan 8.280 nan 0.000 0.495 59 E N 0.463 120.643 120.200 -0.034 0.000 2.097 59 E HA -0.223 4.128 4.350 0.001 0.000 0.196 59 E C 1.514 178.069 176.600 -0.075 0.000 1.000 59 E CA 1.655 58.003 56.400 -0.087 0.000 0.804 59 E CB -0.137 29.532 29.700 -0.051 0.000 0.740 59 E HN 0.498 nan 8.360 nan 0.000 0.454 60 D N 0.081 120.437 120.400 -0.074 0.000 2.133 60 D HA -0.195 4.445 4.640 0.001 0.000 0.192 60 D C 1.826 177.977 176.300 -0.248 0.000 1.001 60 D CA 1.360 55.244 54.000 -0.193 0.000 0.844 60 D CB -0.594 40.014 40.800 -0.319 0.000 0.944 60 D HN 0.311 nan 8.370 nan 0.000 0.447 61 F N 0.430 120.338 119.950 -0.069 0.000 2.163 61 F HA 0.024 4.551 4.527 0.001 0.000 0.297 61 F C 2.497 178.244 175.800 -0.089 0.000 1.094 61 F CA 0.432 58.397 58.000 -0.059 0.000 1.290 61 F CB -0.451 38.538 39.000 -0.017 0.000 1.017 61 F HN -0.094 nan 8.300 nan 0.000 0.483 62 L N -0.296 120.929 121.223 0.003 0.000 2.093 62 L HA -0.199 4.142 4.340 0.001 0.000 0.208 62 L C 2.508 179.347 176.870 -0.052 0.000 1.085 62 L CA 1.061 55.854 54.840 -0.078 0.000 0.755 62 L CB -0.617 41.312 42.059 -0.218 0.000 0.904 62 L HN -0.007 nan 8.230 nan 0.000 0.435 63 K N 0.516 120.878 120.400 -0.063 0.000 2.218 63 K HA -0.130 4.190 4.320 0.001 0.000 0.205 63 K C 1.724 178.298 176.600 -0.043 0.000 1.046 63 K CA 1.270 57.524 56.287 -0.055 0.000 0.933 63 K CB -0.218 32.241 32.500 -0.070 0.000 0.728 63 K HN 0.375 nan 8.250 nan 0.000 0.454 64 L N 0.501 121.699 121.223 -0.042 0.000 2.628 64 L HA 0.054 4.395 4.340 0.001 0.000 0.229 64 L C 0.217 177.092 176.870 0.008 0.000 1.137 64 L CA -0.217 54.597 54.840 -0.043 0.000 0.909 64 L CB -0.438 41.567 42.059 -0.091 0.000 1.137 64 L HN 0.208 nan 8.230 nan 0.000 0.470 65 N N -0.000 118.719 118.700 0.032 0.000 2.783 65 N HA -0.224 4.516 4.740 0.001 0.000 0.247 65 N C -0.835 174.753 175.510 0.131 0.000 1.089 65 N CA 0.479 53.570 53.050 0.068 0.000 0.690 65 N CB -1.543 37.003 38.487 0.099 0.000 0.991 65 N HN 0.351 nan 8.380 nan 0.000 0.552 66 C N 1.351 120.728 119.300 0.129 0.000 2.364 66 C HA 0.550 5.010 4.460 0.001 0.000 0.324 66 C C 0.168 175.248 174.990 0.150 0.000 1.234 66 C CA -1.008 58.130 59.018 0.200 0.000 1.417 66 C CB 0.207 28.113 27.740 0.277 0.000 2.101 66 C HN 0.367 nan 8.230 nan 0.000 0.466 67 K N 4.696 125.160 120.400 0.107 0.000 2.298 67 K HA 0.499 4.819 4.320 0.001 0.000 0.280 67 K C -0.688 176.008 176.600 0.161 0.000 1.032 67 K CA 0.051 56.411 56.287 0.122 0.000 0.958 67 K CB 0.756 33.264 32.500 0.014 0.000 0.978 67 K HN 0.642 nan 8.250 nan 0.000 0.472 68 L N 5.093 126.441 121.223 0.208 0.000 2.295 68 L HA 0.463 4.803 4.340 0.001 0.000 0.285 68 L C -0.623 176.408 176.870 0.269 0.000 1.035 68 L CA -0.830 54.093 54.840 0.138 0.000 0.806 68 L CB 0.939 42.986 42.059 -0.022 0.000 1.214 68 L HN 0.493 nan 8.230 nan 0.000 0.426 69 I N 2.387 123.112 120.570 0.260 0.000 2.478 69 I HA 0.467 4.637 4.170 0.001 0.000 0.287 69 I C 0.555 176.484 176.117 -0.313 0.000 1.042 69 I CA -0.098 61.235 61.300 0.054 0.000 1.067 69 I CB 1.971 40.036 38.000 0.108 0.000 1.233 69 I HN 0.541 nan 8.210 nan 0.000 0.431 70 G N 4.325 112.807 108.800 -0.529 0.000 2.522 70 G HA2 0.727 4.687 3.960 0.001 0.000 0.304 70 G HA3 0.727 4.687 3.960 0.001 0.000 0.304 70 G C -1.479 173.210 174.900 -0.351 0.000 1.210 70 G CA -0.367 44.150 45.100 -0.972 0.000 0.960 70 G HN 0.489 nan 8.290 nan 0.000 0.497 71 F N 0.479 120.172 119.950 -0.429 0.000 2.651 71 F HA 0.475 5.002 4.527 0.001 0.000 0.327 71 F C -0.292 175.331 175.800 -0.295 0.000 1.133 71 F CA -0.504 57.336 58.000 -0.267 0.000 1.076 71 F CB 1.430 40.298 39.000 -0.219 0.000 1.315 71 F HN 0.850 nan 8.300 nan 0.000 0.499 72 S N 2.907 118.392 115.700 -0.359 0.000 2.671 72 S HA 0.411 4.882 4.470 0.001 0.000 0.277 72 S C -0.445 173.933 174.600 -0.371 0.000 1.165 72 S CA -0.689 57.297 58.200 -0.356 0.000 0.822 72 S CB 1.414 64.198 63.200 -0.693 0.000 1.150 72 S HN 0.753 nan 8.310 nan 0.000 0.479 73 C N 1.583 120.745 119.300 -0.230 0.000 2.551 73 C HA 0.324 4.784 4.460 0.001 0.000 0.284 73 C C 0.844 175.718 174.990 -0.194 0.000 1.329 73 C CA -0.435 58.462 59.018 -0.202 0.000 1.683 73 C CB -2.868 24.811 27.740 -0.102 0.000 1.730 73 C HN 0.732 nan 8.230 nan 0.000 0.591 74 N N 1.080 119.657 118.700 -0.205 0.000 2.483 74 N HA 0.317 5.057 4.740 0.001 0.000 0.269 74 N C 0.394 175.646 175.510 -0.430 0.000 1.209 74 N CA -0.060 52.843 53.050 -0.245 0.000 0.969 74 N CB 0.632 39.021 38.487 -0.164 0.000 1.173 74 N HN 0.364 nan 8.380 nan 0.000 0.475 75 S N -0.102 115.395 115.700 -0.338 0.000 2.608 75 S HA 0.084 4.554 4.470 0.001 0.000 0.261 75 S C 1.122 175.432 174.600 -0.484 0.000 1.314 75 S CA -0.576 57.429 58.200 -0.324 0.000 0.992 75 S CB 1.055 64.155 63.200 -0.167 0.000 0.935 75 S HN 0.692 nan 8.310 nan 0.000 0.564 76 K N 0.457 120.681 120.400 -0.294 0.000 2.103 76 K HA -0.178 4.142 4.320 0.001 0.000 0.207 76 K C 1.732 178.298 176.600 -0.057 0.000 1.048 76 K CA 1.840 58.029 56.287 -0.163 0.000 0.930 76 K CB -0.298 32.167 32.500 -0.059 0.000 0.716 76 K HN 0.697 nan 8.250 nan 0.000 0.444 77 E N 0.067 120.238 120.200 -0.049 0.000 2.106 77 E HA -0.136 4.215 4.350 0.001 0.000 0.192 77 E C 1.983 178.630 176.600 0.077 0.000 0.984 77 E CA 1.252 57.663 56.400 0.018 0.000 0.806 77 E CB -0.199 29.506 29.700 0.008 0.000 0.750 77 E HN 0.228 nan 8.360 nan 0.000 0.458 78 S N -0.323 115.409 115.700 0.054 0.000 2.359 78 S HA -0.230 4.240 4.470 0.001 0.000 0.224 78 S C 1.779 176.497 174.600 0.197 0.000 1.035 78 S CA 1.250 59.562 58.200 0.186 0.000 1.018 78 S CB -0.248 63.009 63.200 0.096 0.000 0.876 78 S HN 0.314 nan 8.310 nan 0.000 0.448 79 H N 1.650 120.755 119.070 0.058 0.000 2.290 79 H HA -0.026 4.530 4.556 0.001 0.000 0.298 79 H C 2.103 177.430 175.328 -0.002 0.000 1.087 79 H CA 1.738 57.822 56.048 0.060 0.000 1.291 79 H CB -0.989 28.791 29.762 0.031 0.000 1.369 79 H HN 0.450 nan 8.280 nan 0.000 0.492 80 D N 0.221 120.711 120.400 0.149 0.000 2.149 80 D HA -0.126 4.515 4.640 0.001 0.000 0.198 80 D C 2.263 178.590 176.300 0.046 0.000 0.990 80 D CA 1.165 55.203 54.000 0.063 0.000 0.839 80 D CB 0.012 40.854 40.800 0.069 0.000 0.948 80 D HN 0.192 nan 8.370 nan 0.000 0.460 81 K N -0.031 120.448 120.400 0.131 0.000 2.062 81 K HA -0.121 4.199 4.320 0.001 0.000 0.205 81 K C 1.847 178.557 176.600 0.184 0.000 1.051 81 K CA 0.747 57.155 56.287 0.201 0.000 0.941 81 K CB -0.660 32.056 32.500 0.359 0.000 0.719 81 K HN 0.144 nan 8.250 nan 0.000 0.440 82 W N 1.104 122.248 121.300 -0.261 0.000 2.425 82 W HA -0.018 4.643 4.660 0.001 0.000 0.277 82 W C 1.372 177.626 176.519 -0.442 0.000 1.231 82 W CA 1.073 58.021 57.345 -0.663 0.000 1.248 82 W CB -0.264 28.417 29.460 -1.299 0.000 1.117 82 W HN 0.082 nan 8.180 nan 0.000 0.568 83 I N 0.949 121.206 120.570 -0.521 0.000 2.248 83 I HA -0.357 3.814 4.170 0.001 0.000 0.248 83 I C 2.294 178.099 176.117 -0.520 0.000 1.107 83 I CA 1.664 62.492 61.300 -0.786 0.000 1.373 83 I CB -0.366 37.222 38.000 -0.687 0.000 1.055 83 I HN -0.078 nan 8.210 nan 0.000 0.418 84 E N 0.306 120.361 120.200 -0.242 0.000 2.152 84 E HA -0.185 4.166 4.350 0.001 0.000 0.192 84 E C 1.689 178.255 176.600 -0.056 0.000 0.983 84 E CA 1.000 57.344 56.400 -0.094 0.000 0.818 84 E CB -0.356 29.340 29.700 -0.006 0.000 0.758 84 E HN 0.496 nan 8.360 nan 0.000 0.467 85 D N 0.678 121.024 120.400 -0.090 0.000 2.097 85 D HA -0.065 4.576 4.640 0.001 0.000 0.197 85 D C 2.114 178.358 176.300 -0.093 0.000 0.984 85 D CA 0.608 54.607 54.000 -0.001 0.000 0.826 85 D CB -0.229 40.630 40.800 0.100 0.000 0.973 85 D HN 0.163 nan 8.370 nan 0.000 0.460 86 I N 0.715 121.004 120.570 -0.469 0.000 2.226 86 I HA -0.249 3.921 4.170 0.001 0.000 0.245 86 I C 2.241 178.250 176.117 -0.181 0.000 1.100 86 I CA 1.153 62.156 61.300 -0.495 0.000 1.374 86 I CB -0.056 37.307 38.000 -1.061 0.000 1.057 86 I HN -0.064 nan 8.210 nan 0.000 0.413 87 K N -0.255 120.046 120.400 -0.164 0.000 2.057 87 K HA -0.221 4.099 4.320 0.001 0.000 0.206 87 K C 2.219 178.850 176.600 0.052 0.000 1.050 87 K CA 1.598 57.881 56.287 -0.007 0.000 0.935 87 K CB -0.370 32.136 32.500 0.011 0.000 0.715 87 K HN 0.228 nan 8.250 nan 0.000 0.439 88 Y N 0.418 120.705 120.300 -0.022 0.000 2.097 88 Y HA -0.353 4.198 4.550 0.001 0.000 0.282 88 Y C 2.262 178.177 175.900 0.026 0.000 1.152 88 Y CA 1.713 59.819 58.100 0.011 0.000 1.136 88 Y CB -0.547 37.930 38.460 0.028 0.000 0.975 88 Y HN 0.103 nan 8.280 nan 0.000 0.498 89 Y N 0.229 120.488 120.300 -0.069 0.000 2.165 89 Y HA -0.107 4.444 4.550 0.001 0.000 0.286 89 Y C 2.404 178.215 175.900 -0.149 0.000 1.155 89 Y CA 1.918 59.943 58.100 -0.124 0.000 1.164 89 Y CB -0.747 37.704 38.460 -0.015 0.000 0.978 89 Y HN 0.154 nan 8.280 nan 0.000 0.513 90 G N -0.888 107.876 108.800 -0.060 0.000 2.880 90 G HA2 -0.045 3.915 3.960 0.001 0.000 0.209 90 G HA3 -0.045 3.915 3.960 0.001 0.000 0.209 90 G C 0.338 175.165 174.900 -0.121 0.000 1.157 90 G CA 0.179 45.227 45.100 -0.086 0.000 0.779 90 G HN 0.158 nan 8.290 nan 0.000 0.539 91 K N -0.820 119.485 120.400 -0.158 0.000 3.125 91 K HA -0.138 4.182 4.320 0.001 0.000 0.268 91 K C -0.016 176.560 176.600 -0.041 0.000 1.078 91 K CA 0.436 56.648 56.287 -0.126 0.000 0.775 91 K CB -2.264 30.148 32.500 -0.148 0.000 1.253 91 K HN 0.407 nan 8.250 nan 0.000 0.486 92 L N -0.120 121.106 121.223 0.005 0.000 2.360 92 L HA 0.335 4.676 4.340 0.001 0.000 0.271 92 L C 1.422 178.329 176.870 0.062 0.000 1.057 92 L CA -0.739 54.133 54.840 0.053 0.000 0.803 92 L CB 0.758 42.889 42.059 0.120 0.000 1.207 92 L HN -0.059 nan 8.230 nan 0.000 0.445 93 N N 0.625 119.365 118.700 0.066 0.000 2.197 93 N HA 0.093 4.833 4.740 0.001 0.000 0.201 93 N C -0.662 174.897 175.510 0.082 0.000 1.148 93 N CA 0.170 53.258 53.050 0.063 0.000 0.883 93 N CB 0.607 39.120 38.487 0.045 0.000 1.012 93 N HN 0.598 nan 8.380 nan 0.000 0.507 94 K N -1.811 118.655 120.400 0.110 0.000 2.615 94 K HA 0.282 4.603 4.320 0.001 0.000 0.291 94 K C -1.732 175.000 176.600 0.221 0.000 1.017 94 K CA -0.966 55.402 56.287 0.135 0.000 0.882 94 K CB 1.663 34.218 32.500 0.093 0.000 1.522 94 K HN -0.097 nan 8.250 nan 0.000 0.412 95 W N 1.844 123.136 121.300 -0.012 0.000 3.097 95 W HA 0.296 4.956 4.660 0.001 0.000 0.335 95 W C -1.027 175.473 176.519 -0.032 0.000 1.114 95 W CA -0.413 56.903 57.345 -0.049 0.000 1.231 95 W CB 2.081 31.488 29.460 -0.089 0.000 1.388 95 W HN 0.920 nan 8.180 nan 0.000 0.485 96 E N 4.380 124.180 120.200 -0.667 0.000 2.676 96 E HA 0.144 4.494 4.350 0.001 0.000 0.225 96 E C 0.356 176.665 176.600 -0.484 0.000 0.944 96 E CA -0.134 56.062 56.400 -0.341 0.000 1.156 96 E CB 1.551 31.245 29.700 -0.011 0.000 1.117 96 E HN 0.377 nan 8.360 nan 0.000 0.523 97 I N 5.396 125.344 120.570 -1.037 0.000 2.421 97 I HA 0.087 4.257 4.170 0.001 0.000 0.291 97 I C -2.126 173.900 176.117 -0.152 0.000 1.089 97 I CA -1.729 59.214 61.300 -0.595 0.000 1.354 97 I CB 0.301 37.902 38.000 -0.665 0.000 1.413 97 I HN -0.288 nan 8.210 nan 0.000 0.513 98 P HA 0.157 nan 4.420 nan 0.000 0.271 98 P C -0.567 176.603 177.300 -0.216 0.000 1.220 98 P CA 0.217 63.202 63.100 -0.193 0.000 0.768 98 P CB 0.634 32.074 31.700 -0.434 0.000 0.848 99 I N 3.836 124.310 120.570 -0.159 0.000 2.354 99 I HA 0.193 4.363 4.170 0.001 0.000 0.286 99 I C 1.009 176.987 176.117 -0.231 0.000 1.007 99 I CA -1.213 59.936 61.300 -0.251 0.000 1.167 99 I CB 1.614 39.373 38.000 -0.402 0.000 1.320 99 I HN 0.158 nan 8.210 nan 0.000 0.458 100 V N 4.349 124.098 119.914 -0.275 0.000 3.083 100 V HA 0.420 4.541 4.120 0.001 0.000 0.306 100 V C -0.069 175.890 176.094 -0.226 0.000 1.077 100 V CA -0.266 61.881 62.300 -0.254 0.000 1.073 100 V CB 1.487 33.182 31.823 -0.214 0.000 1.081 100 V HN 0.848 nan 8.190 nan 0.000 0.474 101 C N 3.500 122.649 119.300 -0.251 0.000 2.351 101 C HA 0.667 5.127 4.460 0.001 0.000 0.326 101 C C 0.014 174.744 174.990 -0.434 0.000 1.272 101 C CA -0.155 58.678 59.018 -0.309 0.000 1.650 101 C CB 0.355 27.948 27.740 -0.246 0.000 2.257 101 C HN 1.043 nan 8.230 nan 0.000 0.505 102 D N 0.759 120.855 120.400 -0.507 0.000 2.861 102 D HA 0.154 4.795 4.640 0.001 0.000 0.357 102 D C 1.040 177.201 176.300 -0.230 0.000 1.250 102 D CA -0.142 53.616 54.000 -0.403 0.000 0.802 102 D CB 0.248 40.720 40.800 -0.546 0.000 1.141 102 D HN 0.619 nan 8.370 nan 0.000 0.489 103 E N -0.608 119.478 120.200 -0.190 0.000 2.153 103 E HA -0.156 4.194 4.350 0.001 0.000 0.194 103 E C 1.741 178.284 176.600 -0.094 0.000 0.988 103 E CA 1.218 57.534 56.400 -0.139 0.000 0.811 103 E CB 0.141 29.765 29.700 -0.126 0.000 0.746 103 E HN 0.415 nan 8.360 nan 0.000 0.466 104 S N 0.150 115.800 115.700 -0.083 0.000 2.522 104 S HA -0.018 4.452 4.470 0.001 0.000 0.227 104 S C 0.888 175.465 174.600 -0.039 0.000 0.986 104 S CA 0.336 58.504 58.200 -0.054 0.000 0.929 104 S CB 0.134 63.307 63.200 -0.045 0.000 0.769 104 S HN 0.100 nan 8.310 nan 0.000 0.529 105 R N 0.308 120.782 120.500 -0.042 0.000 3.936 105 R HA -0.117 4.223 4.340 0.001 0.000 0.366 105 R C 0.795 177.101 176.300 0.009 0.000 1.158 105 R CA 1.181 57.278 56.100 -0.005 0.000 0.969 105 R CB -2.300 28.000 30.300 0.000 0.000 1.504 105 R HN 0.529 nan 8.270 nan 0.000 0.538 106 E N 0.315 120.510 120.200 -0.007 0.000 2.028 106 E HA -0.069 4.281 4.350 0.001 0.000 0.191 106 E C 1.840 178.446 176.600 0.009 0.000 0.988 106 E CA 1.429 57.828 56.400 -0.002 0.000 0.799 106 E CB -0.148 29.544 29.700 -0.012 0.000 0.755 106 E HN 0.443 nan 8.360 nan 0.000 0.447 107 L N 0.674 121.904 121.223 0.012 0.000 2.083 107 L HA -0.122 4.218 4.340 0.001 0.000 0.209 107 L C 2.561 179.466 176.870 0.058 0.000 1.083 107 L CA 1.137 55.986 54.840 0.014 0.000 0.752 107 L CB -0.525 41.551 42.059 0.028 0.000 0.899 107 L HN 0.072 nan 8.230 nan 0.000 0.433 108 A N 0.055 122.969 122.820 0.157 0.000 1.968 108 A HA -0.179 4.141 4.320 0.001 0.000 0.217 108 A C 1.964 179.580 177.584 0.053 0.000 1.169 108 A CA 1.786 53.881 52.037 0.098 0.000 0.638 108 A CB -0.633 18.474 19.000 0.178 0.000 0.812 108 A HN 0.472 nan 8.150 nan 0.000 0.446 109 N N -0.575 118.155 118.700 0.049 0.000 2.171 109 N HA -0.119 4.621 4.740 0.001 0.000 0.184 109 N C 1.832 177.372 175.510 0.049 0.000 1.021 109 N CA 1.364 54.440 53.050 0.042 0.000 0.854 109 N CB -0.135 38.370 38.487 0.030 0.000 0.994 109 N HN 0.570 nan 8.380 nan 0.000 0.426 110 K N 1.298 121.724 120.400 0.044 0.000 2.009 110 K HA -0.095 4.225 4.320 0.001 0.000 0.210 110 K C 1.592 178.272 176.600 0.133 0.000 1.049 110 K CA 1.123 57.452 56.287 0.070 0.000 0.929 110 K CB -0.126 32.395 32.500 0.034 0.000 0.714 110 K HN 0.137 nan 8.250 nan 0.000 0.440 111 L N 0.831 122.082 121.223 0.046 0.000 2.465 111 L HA -0.026 4.314 4.340 0.001 0.000 0.224 111 L C 0.408 177.408 176.870 0.216 0.000 1.145 111 L CA 0.690 55.582 54.840 0.086 0.000 0.834 111 L CB -0.324 41.687 42.059 -0.081 0.000 0.944 111 L HN 0.278 nan 8.230 nan 0.000 0.451 112 K N 0.448 120.931 120.400 0.138 0.000 3.117 112 K HA -0.196 4.125 4.320 0.001 0.000 0.269 112 K C 0.624 177.294 176.600 0.118 0.000 1.098 112 K CA 0.864 57.224 56.287 0.122 0.000 0.785 112 K CB -1.922 30.655 32.500 0.129 0.000 1.242 112 K HN 0.559 nan 8.250 nan 0.000 0.491 113 I N -3.150 117.476 120.570 0.093 0.000 3.884 113 I HA 0.198 4.368 4.170 0.001 0.000 0.330 113 I C 0.468 176.615 176.117 0.050 0.000 1.451 113 I CA -0.783 60.557 61.300 0.066 0.000 1.165 113 I CB 0.098 38.122 38.000 0.040 0.000 1.097 113 I HN -0.003 nan 8.210 nan 0.000 0.404 114 M N 2.217 121.848 119.600 0.053 0.000 2.245 114 M HA 0.153 4.634 4.480 0.001 0.000 0.344 114 M C 0.011 176.338 176.300 0.044 0.000 1.170 114 M CA 0.403 55.730 55.300 0.046 0.000 1.135 114 M CB 0.189 32.813 32.600 0.039 0.000 1.574 114 M HN 0.278 nan 8.290 nan 0.000 0.452 115 D N 1.289 121.714 120.400 0.041 0.000 2.372 115 D HA 0.020 4.661 4.640 0.001 0.000 0.243 115 D C 0.933 177.252 176.300 0.031 0.000 1.121 115 D CA 0.282 54.306 54.000 0.040 0.000 0.898 115 D CB 0.778 41.601 40.800 0.038 0.000 1.202 115 D HN 0.729 nan 8.370 nan 0.000 0.428 116 E N 1.549 121.767 120.200 0.030 0.000 2.204 116 E HA -0.267 4.083 4.350 0.001 0.000 0.194 116 E C 1.078 177.689 176.600 0.018 0.000 0.989 116 E CA 1.232 57.646 56.400 0.023 0.000 0.824 116 E CB 0.029 29.742 29.700 0.022 0.000 0.756 116 E HN 0.706 nan 8.360 nan 0.000 0.477 117 Q N -0.327 119.484 119.800 0.018 0.000 2.404 117 Q HA 0.200 4.540 4.340 0.001 0.000 0.262 117 Q C 0.254 176.261 176.000 0.011 0.000 0.846 117 Q CA -0.350 55.461 55.803 0.013 0.000 0.978 117 Q CB 0.018 28.764 28.738 0.013 0.000 1.156 117 Q HN -0.054 nan 8.270 nan 0.000 0.548 118 E N 1.950 122.158 120.200 0.014 0.000 2.344 118 E HA 0.234 4.585 4.350 0.001 0.000 0.270 118 E C -1.258 175.344 176.600 0.002 0.000 1.021 118 E CA 0.346 56.751 56.400 0.009 0.000 0.887 118 E CB 0.747 30.456 29.700 0.015 0.000 0.997 118 E HN 0.151 nan 8.360 nan 0.000 0.429 119 K N 2.763 123.160 120.400 -0.004 0.000 2.435 119 K HA 0.266 4.586 4.320 0.001 0.000 0.251 119 K C -0.979 175.611 176.600 -0.018 0.000 0.954 119 K CA -1.072 55.209 56.287 -0.010 0.000 0.820 119 K CB 1.293 33.788 32.500 -0.009 0.000 1.292 119 K HN 0.590 nan 8.250 nan 0.000 0.436 120 D N 0.652 121.038 120.400 -0.024 0.000 2.478 120 D HA 0.015 4.656 4.640 0.001 0.000 0.269 120 D C 0.999 177.282 176.300 -0.028 0.000 1.232 120 D CA -0.506 53.476 54.000 -0.031 0.000 1.059 120 D CB 0.452 41.228 40.800 -0.040 0.000 1.104 120 D HN 0.388 nan 8.370 nan 0.000 0.566 121 I N -0.394 120.157 120.570 -0.032 0.000 2.423 121 I HA -0.227 3.943 4.170 0.001 0.000 0.254 121 I C 1.999 178.098 176.117 -0.030 0.000 1.151 121 I CA 2.148 63.429 61.300 -0.032 0.000 1.421 121 I CB -0.514 37.463 38.000 -0.040 0.000 1.079 121 I HN 0.678 nan 8.210 nan 0.000 0.431 122 T N -2.572 111.964 114.554 -0.031 0.000 3.113 122 T HA 0.247 4.598 4.350 0.001 0.000 0.256 122 T C 1.598 176.284 174.700 -0.023 0.000 1.131 122 T CA 0.467 62.550 62.100 -0.028 0.000 1.074 122 T CB -0.238 68.612 68.868 -0.031 0.000 0.944 122 T HN 0.645 nan 8.240 nan 0.000 0.516 123 G N 0.891 109.678 108.800 -0.021 0.000 2.175 123 G HA2 -0.185 3.775 3.960 0.001 0.000 0.244 123 G HA3 -0.185 3.775 3.960 0.001 0.000 0.244 123 G C -0.094 174.797 174.900 -0.016 0.000 0.982 123 G CA 0.106 45.196 45.100 -0.017 0.000 0.641 123 G HN 0.629 nan 8.290 nan 0.000 0.527 124 L N 2.054 123.266 121.223 -0.020 0.000 2.379 124 L HA 0.483 4.823 4.340 0.001 0.000 0.269 124 L C -1.426 175.434 176.870 -0.015 0.000 1.084 124 L CA -2.306 52.523 54.840 -0.018 0.000 0.802 124 L CB 1.037 43.082 42.059 -0.023 0.000 1.175 124 L HN -0.051 nan 8.230 nan 0.000 0.448 125 P HA 0.214 nan 4.420 nan 0.000 0.272 125 P C -1.087 176.211 177.300 -0.004 0.000 1.223 125 P CA -0.116 62.983 63.100 -0.002 0.000 0.784 125 P CB 1.037 32.741 31.700 0.006 0.000 0.923 126 L N 0.754 121.977 121.223 0.000 0.000 2.301 126 L HA 0.474 4.814 4.340 0.001 0.000 0.264 126 L C 1.242 178.124 176.870 0.022 0.000 1.016 126 L CA -0.915 53.924 54.840 -0.002 0.000 0.821 126 L CB 1.802 43.850 42.059 -0.018 0.000 1.346 126 L HN 0.382 nan 8.230 nan 0.000 0.429 127 T N -2.127 112.448 114.554 0.035 0.000 2.802 127 T HA 0.214 4.564 4.350 0.001 0.000 0.305 127 T C 0.523 175.253 174.700 0.050 0.000 1.053 127 T CA -0.841 61.293 62.100 0.056 0.000 1.058 127 T CB 0.891 69.818 68.868 0.098 0.000 0.988 127 T HN 0.778 nan 8.240 nan 0.000 0.539 128 C N 1.480 120.815 119.300 0.058 0.000 2.605 128 C HA 0.594 5.054 4.460 0.001 0.000 0.340 128 C C 0.735 175.782 174.990 0.095 0.000 2.213 128 C CA -1.321 57.743 59.018 0.076 0.000 1.873 128 C CB -0.457 27.330 27.740 0.078 0.000 1.927 128 C HN 0.942 nan 8.230 nan 0.000 0.483 129 R N 0.801 121.375 120.500 0.123 0.000 2.522 129 R HA 0.411 4.751 4.340 0.001 0.000 0.290 129 R C 0.039 176.380 176.300 0.068 0.000 1.216 129 R CA -0.129 56.050 56.100 0.132 0.000 1.250 129 R CB -0.037 30.363 30.300 0.167 0.000 1.143 129 R HN 0.878 nan 8.270 nan 0.000 0.553 130 C N 1.154 120.471 119.300 0.028 0.000 2.443 130 C HA 0.675 5.135 4.460 0.001 0.000 0.369 130 C C 0.118 175.047 174.990 -0.101 0.000 1.241 130 C CA -1.008 57.960 59.018 -0.083 0.000 2.413 130 C CB -0.020 27.647 27.740 -0.122 0.000 2.451 130 C HN 0.664 nan 8.230 nan 0.000 0.595 131 L N 1.770 122.861 121.223 -0.220 0.000 2.385 131 L HA 0.582 4.922 4.340 0.001 0.000 0.273 131 L C -0.886 175.785 176.870 -0.331 0.000 0.990 131 L CA -0.219 54.497 54.840 -0.207 0.000 0.821 131 L CB 1.544 43.484 42.059 -0.199 0.000 1.279 131 L HN 0.652 nan 8.230 nan 0.000 0.412 132 F N 2.299 122.204 119.950 -0.076 0.000 2.426 132 F HA 0.471 4.998 4.527 0.001 0.000 0.348 132 F C -0.288 175.454 175.800 -0.097 0.000 1.124 132 F CA -0.382 57.626 58.000 0.012 0.000 1.008 132 F CB 1.178 40.164 39.000 -0.024 0.000 1.139 132 F HN 0.149 nan 8.300 nan 0.000 0.452 133 F N 4.617 124.693 119.950 0.209 0.000 2.411 133 F HA 0.543 5.070 4.527 0.001 0.000 0.355 133 F C 0.001 175.924 175.800 0.207 0.000 1.117 133 F CA -0.549 57.573 58.000 0.203 0.000 1.139 133 F CB 0.722 39.842 39.000 0.200 0.000 1.120 133 F HN 0.196 nan 8.300 nan 0.000 0.493 134 I N 2.765 123.506 120.570 0.284 0.000 2.465 134 I HA 0.284 4.454 4.170 0.001 0.000 0.291 134 I C -0.004 176.040 176.117 -0.122 0.000 1.014 134 I CA -0.582 60.757 61.300 0.065 0.000 1.093 134 I CB 2.067 40.012 38.000 -0.091 0.000 1.267 134 I HN 0.594 nan 8.210 nan 0.000 0.431 135 S N 5.114 120.560 115.700 -0.423 0.000 2.669 135 S HA 0.435 4.906 4.470 0.001 0.000 0.270 135 S C -2.033 172.048 174.600 -0.866 0.000 1.225 135 S CA -1.120 56.346 58.200 -1.222 0.000 0.991 135 S CB 1.092 63.663 63.200 -1.050 0.000 0.987 135 S HN 0.377 nan 8.310 nan 0.000 0.552 136 P HA -0.037 nan 4.420 nan 0.000 0.223 136 P C 0.508 177.616 177.300 -0.319 0.000 1.144 136 P CA 0.937 63.727 63.100 -0.516 0.000 0.783 136 P CB -0.012 31.448 31.700 -0.401 0.000 0.771 137 E N -0.435 119.603 120.200 -0.269 0.000 2.437 137 E HA 0.049 4.399 4.350 0.001 0.000 0.189 137 E C 0.430 176.920 176.600 -0.184 0.000 1.054 137 E CA 0.013 56.309 56.400 -0.174 0.000 0.874 137 E CB -0.248 29.405 29.700 -0.077 0.000 1.011 137 E HN 0.172 nan 8.360 nan 0.000 0.474 138 K N 0.017 120.276 120.400 -0.234 0.000 3.391 138 K HA -0.119 4.202 4.320 0.001 0.000 0.307 138 K C -0.185 176.401 176.600 -0.023 0.000 1.304 138 K CA 0.650 56.835 56.287 -0.170 0.000 0.904 138 K CB -1.564 30.771 32.500 -0.275 0.000 1.293 138 K HN 0.093 nan 8.250 nan 0.000 0.470 139 K N 1.130 121.506 120.400 -0.040 0.000 2.205 139 K HA 0.366 4.686 4.320 0.001 0.000 0.279 139 K C 0.818 177.474 176.600 0.094 0.000 1.027 139 K CA -0.533 55.779 56.287 0.041 0.000 0.932 139 K CB 0.613 33.135 32.500 0.037 0.000 1.032 139 K HN 0.137 nan 8.250 nan 0.000 0.466 140 I N 4.361 125.037 120.570 0.176 0.000 2.421 140 I HA -0.022 4.149 4.170 0.001 0.000 0.291 140 I C 1.403 177.658 176.117 0.231 0.000 1.089 140 I CA -0.031 61.430 61.300 0.268 0.000 1.354 140 I CB 0.389 38.612 38.000 0.371 0.000 1.413 140 I HN 0.246 nan 8.210 nan 0.000 0.513 141 K N 4.953 125.509 120.400 0.260 0.000 2.211 141 K HA 0.331 4.651 4.320 0.001 0.000 0.201 141 K C 0.419 177.131 176.600 0.187 0.000 1.052 141 K CA 0.393 56.819 56.287 0.231 0.000 0.973 141 K CB 0.344 33.023 32.500 0.299 0.000 0.766 141 K HN 0.692 nan 8.250 nan 0.000 0.466 142 A N 0.538 123.505 122.820 0.245 0.000 2.606 142 A HA 0.601 4.921 4.320 0.001 0.000 0.293 142 A C -0.781 176.993 177.584 0.316 0.000 1.082 142 A CA -0.440 51.694 52.037 0.163 0.000 0.685 142 A CB 1.440 20.344 19.000 -0.160 0.000 1.284 142 A HN 0.125 nan 8.150 nan 0.000 0.408 143 T N -2.143 112.527 114.554 0.194 0.000 2.843 143 T HA 0.778 5.128 4.350 0.001 0.000 0.302 143 T C -1.271 173.469 174.700 0.067 0.000 1.232 143 T CA -0.655 61.499 62.100 0.090 0.000 1.009 143 T CB 1.347 70.169 68.868 -0.076 0.000 1.254 143 T HN 1.458 nan 8.240 nan 0.000 0.504 144 V N 1.390 121.293 119.914 -0.017 0.000 2.932 144 V HA 0.564 4.685 4.120 0.001 0.000 0.307 144 V C -1.108 174.974 176.094 -0.020 0.000 1.147 144 V CA -0.898 61.418 62.300 0.027 0.000 0.951 144 V CB 2.019 33.831 31.823 -0.019 0.000 1.031 144 V HN 0.930 nan 8.190 nan 0.000 0.426 145 L N 4.784 126.072 121.223 0.108 0.000 2.388 145 L HA 0.544 4.884 4.340 0.001 0.000 0.267 145 L C -1.381 175.674 176.870 0.308 0.000 0.995 145 L CA -0.457 54.454 54.840 0.119 0.000 0.864 145 L CB 1.221 43.322 42.059 0.070 0.000 1.216 145 L HN 0.501 nan 8.230 nan 0.000 0.430 146 Y N 3.756 124.073 120.300 0.028 0.000 2.352 146 Y HA 0.487 5.038 4.550 0.001 0.000 0.326 146 Y C -1.949 173.975 175.900 0.040 0.000 1.166 146 Y CA -3.076 55.048 58.100 0.040 0.000 1.182 146 Y CB 0.973 39.464 38.460 0.051 0.000 1.216 146 Y HN 0.330 nan 8.280 nan 0.000 0.474 147 P HA 0.170 nan 4.420 nan 0.000 0.278 147 P C 0.035 177.402 177.300 0.112 0.000 1.266 147 P CA -0.088 63.072 63.100 0.100 0.000 0.807 147 P CB 1.140 32.868 31.700 0.047 0.000 1.094 148 A N 1.113 123.984 122.820 0.086 0.000 1.958 148 A HA -0.216 4.105 4.320 0.001 0.000 0.221 148 A C 2.035 179.663 177.584 0.073 0.000 1.178 148 A CA 2.886 54.971 52.037 0.081 0.000 0.642 148 A CB -2.238 16.796 19.000 0.057 0.000 0.816 148 A HN 0.711 nan 8.150 nan 0.000 0.453 149 T N -3.815 110.772 114.554 0.055 0.000 2.962 149 T HA 0.015 4.365 4.350 0.001 0.000 0.270 149 T C 0.612 175.343 174.700 0.052 0.000 1.088 149 T CA 1.571 63.696 62.100 0.042 0.000 1.127 149 T CB -0.451 68.431 68.868 0.023 0.000 0.883 149 T HN 0.250 nan 8.240 nan 0.000 0.493 150 T N 1.881 116.480 114.554 0.076 0.000 2.934 150 T HA 0.603 4.954 4.350 0.001 0.000 0.328 150 T C 0.397 175.216 174.700 0.197 0.000 1.068 150 T CA -0.707 61.447 62.100 0.090 0.000 1.018 150 T CB 1.053 69.918 68.868 -0.004 0.000 1.009 150 T HN 0.463 nan 8.240 nan 0.000 0.471 151 G N 2.718 111.616 108.800 0.163 0.000 2.491 151 G HA2 0.319 4.280 3.960 0.001 0.000 0.238 151 G HA3 0.319 4.280 3.960 0.001 0.000 0.238 151 G C 0.175 175.221 174.900 0.243 0.000 1.277 151 G CA -0.405 44.798 45.100 0.172 0.000 0.851 151 G HN 0.596 nan 8.290 nan 0.000 0.573 152 R N 0.299 120.895 120.500 0.161 0.000 2.652 152 R HA 0.156 4.496 4.340 0.001 0.000 0.271 152 R C 0.304 176.652 176.300 0.080 0.000 1.129 152 R CA -0.599 55.541 56.100 0.067 0.000 1.200 152 R CB 0.374 30.575 30.300 -0.166 0.000 1.146 152 R HN 0.548 nan 8.270 nan 0.000 0.581 153 N N 0.204 118.946 118.700 0.070 0.000 2.457 153 N HA 0.148 4.888 4.740 0.001 0.000 0.250 153 N C -0.217 175.294 175.510 0.003 0.000 0.982 153 N CA -0.112 52.977 53.050 0.065 0.000 0.941 153 N CB 1.716 40.284 38.487 0.135 0.000 1.120 153 N HN 0.636 nan 8.380 nan 0.000 0.505 154 A N 4.021 126.785 122.820 -0.092 0.000 1.970 154 A HA -0.082 4.238 4.320 0.001 0.000 0.216 154 A C 1.507 179.054 177.584 -0.063 0.000 1.170 154 A CA 0.880 52.853 52.037 -0.107 0.000 0.645 154 A CB -0.551 18.343 19.000 -0.177 0.000 0.816 154 A HN 0.803 nan 8.150 nan 0.000 0.447 155 H N -0.478 118.628 119.070 0.060 0.000 2.387 155 H HA -0.125 4.431 4.556 0.001 0.000 0.299 155 H C 2.031 177.392 175.328 0.055 0.000 1.090 155 H CA 1.846 57.916 56.048 0.037 0.000 1.332 155 H CB -0.179 29.591 29.762 0.014 0.000 1.386 155 H HN 0.664 nan 8.280 nan 0.000 0.516 156 E N 1.233 121.538 120.200 0.176 0.000 2.152 156 E HA -0.062 4.289 4.350 0.001 0.000 0.192 156 E C 2.303 179.013 176.600 0.184 0.000 0.983 156 E CA 0.480 56.972 56.400 0.152 0.000 0.818 156 E CB -0.336 29.446 29.700 0.136 0.000 0.758 156 E HN 0.411 nan 8.360 nan 0.000 0.467 157 I N 0.171 120.876 120.570 0.224 0.000 2.208 157 I HA -0.253 3.917 4.170 0.001 0.000 0.245 157 I C 2.273 178.662 176.117 0.454 0.000 1.097 157 I CA 0.875 62.410 61.300 0.392 0.000 1.363 157 I CB -0.340 37.806 38.000 0.244 0.000 1.051 157 I HN 0.231 nan 8.210 nan 0.000 0.413 158 L N 0.846 122.243 121.223 0.289 0.000 2.109 158 L HA -0.126 4.214 4.340 0.001 0.000 0.207 158 L C 2.636 179.541 176.870 0.058 0.000 1.086 158 L CA 1.589 56.467 54.840 0.064 0.000 0.760 158 L CB -0.655 41.291 42.059 -0.189 0.000 0.910 158 L HN 0.067 nan 8.230 nan 0.000 0.437 159 R N -0.942 119.610 120.500 0.087 0.000 2.073 159 R HA -0.136 4.204 4.340 0.001 0.000 0.234 159 R C 2.069 178.454 176.300 0.142 0.000 1.134 159 R CA 1.993 58.151 56.100 0.096 0.000 0.952 159 R CB -0.363 29.992 30.300 0.091 0.000 0.850 159 R HN 0.331 nan 8.270 nan 0.000 0.433 160 V N 1.645 121.604 119.914 0.075 0.000 2.295 160 V HA -0.265 3.855 4.120 0.001 0.000 0.246 160 V C 2.375 178.394 176.094 -0.125 0.000 1.049 160 V CA 1.729 63.973 62.300 -0.093 0.000 1.024 160 V CB -0.593 31.008 31.823 -0.369 0.000 0.648 160 V HN 0.368 nan 8.190 nan 0.000 0.447 161 L N 0.285 121.536 121.223 0.046 0.000 2.013 161 L HA -0.221 4.119 4.340 0.001 0.000 0.212 161 L C 2.413 179.198 176.870 -0.143 0.000 1.073 161 L CA 2.088 56.944 54.840 0.027 0.000 0.753 161 L CB -0.712 41.475 42.059 0.214 0.000 0.890 161 L HN 0.225 nan 8.230 nan 0.000 0.432 162 K N -1.024 119.357 120.400 -0.031 0.000 2.057 162 K HA -0.166 4.154 4.320 0.001 0.000 0.207 162 K C 2.351 178.983 176.600 0.053 0.000 1.049 162 K CA 1.506 57.806 56.287 0.022 0.000 0.931 162 K CB -0.441 32.137 32.500 0.130 0.000 0.714 162 K HN 0.433 nan 8.250 nan 0.000 0.440 163 S N 1.136 116.895 115.700 0.099 0.000 2.359 163 S HA -0.118 4.352 4.470 0.001 0.000 0.224 163 S C 1.920 176.401 174.600 -0.199 0.000 1.035 163 S CA 1.088 59.188 58.200 -0.167 0.000 1.018 163 S CB -0.215 62.889 63.200 -0.160 0.000 0.876 163 S HN 0.205 nan 8.310 nan 0.000 0.448 164 L N 0.735 121.835 121.223 -0.205 0.000 2.093 164 L HA -0.096 4.244 4.340 0.001 0.000 0.208 164 L C 2.909 179.627 176.870 -0.253 0.000 1.085 164 L CA 1.279 56.006 54.840 -0.190 0.000 0.755 164 L CB -0.565 41.369 42.059 -0.209 0.000 0.904 164 L HN 0.414 nan 8.230 nan 0.000 0.435 165 Q N -0.382 119.122 119.800 -0.494 0.000 2.079 165 Q HA -0.227 4.113 4.340 0.001 0.000 0.200 165 Q C 2.228 178.198 176.000 -0.051 0.000 0.974 165 Q CA 1.274 56.827 55.803 -0.417 0.000 0.840 165 Q CB -0.219 28.200 28.738 -0.532 0.000 0.898 165 Q HN 0.320 nan 8.270 nan 0.000 0.430 166 L N 0.916 122.101 121.223 -0.063 0.000 2.017 166 L HA -0.151 4.189 4.340 0.001 0.000 0.208 166 L C 2.375 179.258 176.870 0.021 0.000 1.073 166 L CA 2.500 57.336 54.840 -0.008 0.000 0.745 166 L CB -0.966 41.054 42.059 -0.065 0.000 0.894 166 L HN 0.316 nan 8.230 nan 0.000 0.432 167 T N -3.994 110.552 114.554 -0.015 0.000 3.085 167 T HA -0.174 4.177 4.350 0.001 0.000 0.263 167 T C 1.835 176.615 174.700 0.133 0.000 1.127 167 T CA 0.777 62.885 62.100 0.014 0.000 1.103 167 T CB -0.820 68.022 68.868 -0.044 0.000 0.921 167 T HN 0.395 nan 8.240 nan 0.000 0.510 168 Y N 3.284 123.620 120.300 0.059 0.000 2.242 168 Y HA -0.066 4.485 4.550 0.001 0.000 0.291 168 Y C 2.565 178.525 175.900 0.099 0.000 1.137 168 Y CA 1.647 59.833 58.100 0.143 0.000 1.181 168 Y CB -0.320 38.323 38.460 0.306 0.000 0.989 168 Y HN 0.486 nan 8.280 nan 0.000 0.527 169 T N -4.754 109.896 114.554 0.161 0.000 2.985 169 T HA 0.257 4.608 4.350 0.001 0.000 0.254 169 T C 0.405 175.123 174.700 0.031 0.000 1.021 169 T CA 0.254 62.387 62.100 0.055 0.000 0.957 169 T CB -0.088 68.852 68.868 0.121 0.000 1.047 169 T HN 0.025 nan 8.240 nan 0.000 0.511 170 T N 4.070 118.646 114.554 0.037 0.000 2.876 170 T HA 0.523 4.874 4.350 0.001 0.000 0.289 170 T C -2.917 171.772 174.700 -0.019 0.000 1.014 170 T CA -1.557 60.555 62.100 0.019 0.000 0.986 170 T CB 2.094 71.014 68.868 0.088 0.000 1.021 170 T HN -0.104 nan 8.240 nan 0.000 0.458 171 P HA 0.210 nan 4.420 nan 0.000 0.225 171 P C -0.341 177.004 177.300 0.075 0.000 1.768 171 P CA -0.117 62.925 63.100 -0.097 0.000 0.943 171 P CB -0.599 30.901 31.700 -0.335 0.000 1.936 172 V N -2.179 117.765 119.914 0.050 0.000 3.126 172 V HA 1.001 5.121 4.120 0.001 0.000 0.314 172 V C -0.883 175.168 176.094 -0.071 0.000 1.138 172 V CA -1.654 60.651 62.300 0.009 0.000 1.034 172 V CB 1.955 33.783 31.823 0.010 0.000 1.075 172 V HN 0.219 nan 8.190 nan 0.000 0.442 173 A N 1.058 123.808 122.820 -0.116 0.000 2.449 173 A HA 0.864 5.184 4.320 0.001 0.000 0.302 173 A C -0.104 177.339 177.584 -0.235 0.000 1.048 173 A CA -0.097 51.848 52.037 -0.153 0.000 0.708 173 A CB 1.638 20.580 19.000 -0.097 0.000 1.274 173 A HN 1.747 nan 8.150 nan 0.000 0.410 174 T N 1.440 115.788 114.554 -0.344 0.000 2.806 174 T HA 0.666 5.016 4.350 0.001 0.000 0.290 174 T C -1.947 172.671 174.700 -0.138 0.000 0.966 174 T CA -1.308 60.497 62.100 -0.491 0.000 1.060 174 T CB 0.765 69.010 68.868 -1.039 0.000 0.927 174 T HN 0.487 nan 8.240 nan 0.000 0.485 175 P HA 0.207 nan 4.420 nan 0.000 0.275 175 P C 0.366 177.767 177.300 0.169 0.000 1.266 175 P CA -0.728 62.458 63.100 0.142 0.000 0.793 175 P CB 0.437 32.308 31.700 0.285 0.000 1.074 176 V N 1.702 121.700 119.914 0.141 0.000 2.720 176 V HA -0.117 4.003 4.120 0.001 0.000 0.307 176 V C 0.695 176.881 176.094 0.152 0.000 1.071 176 V CA 1.033 63.408 62.300 0.125 0.000 1.199 176 V CB -1.169 30.712 31.823 0.097 0.000 0.900 176 V HN 0.732 nan 8.190 nan 0.000 0.494 177 N N 2.723 121.508 118.700 0.141 0.000 2.828 177 N HA -0.231 4.509 4.740 0.001 0.000 0.248 177 N C -0.390 175.204 175.510 0.139 0.000 1.044 177 N CA 1.427 54.545 53.050 0.113 0.000 0.851 177 N CB -1.805 36.721 38.487 0.065 0.000 1.136 177 N HN 0.872 nan 8.380 nan 0.000 0.572 178 W N 2.146 123.450 121.300 0.008 0.000 2.295 178 W HA 0.221 4.881 4.660 0.001 0.000 0.335 178 W C 0.285 176.796 176.519 -0.013 0.000 1.351 178 W CA 0.450 57.795 57.345 0.000 0.000 1.273 178 W CB 0.164 29.631 29.460 0.012 0.000 1.214 178 W HN 0.068 nan 8.180 nan 0.000 0.563 179 N N 3.210 121.383 118.700 -0.879 0.000 2.328 179 N HA 0.120 4.860 4.740 0.001 0.000 0.299 179 N C -1.171 173.286 175.510 -1.754 0.000 1.179 179 N CA -0.985 51.410 53.050 -1.091 0.000 0.793 179 N CB 1.251 39.422 38.487 -0.526 0.000 1.366 179 N HN 0.578 nan 8.380 nan 0.000 0.493 180 E N 0.329 119.704 120.200 -1.374 0.000 2.465 180 E HA 0.147 4.497 4.350 0.001 0.000 0.260 180 E C 0.657 176.989 176.600 -0.447 0.000 0.980 180 E CA 0.837 56.717 56.400 -0.866 0.000 0.927 180 E CB 0.019 29.496 29.700 -0.371 0.000 0.934 180 E HN 0.773 nan 8.360 nan 0.000 0.459 181 G N 4.290 112.976 108.800 -0.191 0.000 2.308 181 G HA2 -0.217 3.743 3.960 0.001 0.000 0.221 181 G HA3 -0.217 3.743 3.960 0.001 0.000 0.221 181 G C -0.166 174.683 174.900 -0.085 0.000 1.032 181 G CA 0.103 45.132 45.100 -0.118 0.000 0.623 181 G HN 0.655 nan 8.290 nan 0.000 0.506 182 D N 2.141 122.428 120.400 -0.188 0.000 2.339 182 D HA 0.434 5.074 4.640 0.001 0.000 0.245 182 D C 1.019 177.450 176.300 0.219 0.000 1.115 182 D CA 0.142 54.109 54.000 -0.055 0.000 0.917 182 D CB 0.833 41.530 40.800 -0.172 0.000 1.192 182 D HN 0.784 nan 8.370 nan 0.000 0.428 183 K N -0.080 120.395 120.400 0.126 0.000 2.527 183 K HA 0.125 4.446 4.320 0.001 0.000 0.278 183 K C -0.025 176.774 176.600 0.332 0.000 0.981 183 K CA -0.248 56.136 56.287 0.162 0.000 1.009 183 K CB -0.039 32.468 32.500 0.011 0.000 0.895 183 K HN 0.527 nan 8.250 nan 0.000 0.493 184 C N 0.769 120.225 119.300 0.259 0.000 2.803 184 C HA 0.683 5.144 4.460 0.001 0.000 0.389 184 C C 0.128 175.210 174.990 0.154 0.000 1.433 184 C CA -1.175 57.936 59.018 0.155 0.000 1.714 184 C CB 0.562 28.213 27.740 -0.148 0.000 2.106 184 C HN 0.886 nan 8.230 nan 0.000 0.480 185 C N 1.147 120.442 119.300 -0.009 0.000 2.370 185 C HA 0.653 5.113 4.460 0.001 0.000 0.354 185 C C 0.381 175.291 174.990 -0.133 0.000 1.218 185 C CA -0.340 58.591 59.018 -0.144 0.000 2.154 185 C CB 0.557 28.186 27.740 -0.185 0.000 2.391 185 C HN 0.708 nan 8.230 nan 0.000 0.540 186 V N 4.705 124.524 119.914 -0.159 0.000 2.583 186 V HA 0.189 4.310 4.120 0.001 0.000 0.287 186 V C 0.542 176.611 176.094 -0.040 0.000 1.051 186 V CA -0.189 62.065 62.300 -0.076 0.000 1.010 186 V CB 0.776 32.551 31.823 -0.079 0.000 0.988 186 V HN 0.798 nan 8.190 nan 0.000 0.478 187 I N 4.085 124.655 120.570 0.001 0.000 2.710 187 I HA 0.186 4.357 4.170 0.001 0.000 0.286 187 I C -1.082 175.032 176.117 -0.005 0.000 1.181 187 I CA -1.122 60.169 61.300 -0.015 0.000 1.430 187 I CB 0.272 38.260 38.000 -0.020 0.000 1.367 187 I HN 0.436 nan 8.210 nan 0.000 0.577 188 P HA -0.106 nan 4.420 nan 0.000 0.228 188 P C 1.077 178.386 177.300 0.015 0.000 1.151 188 P CA 1.248 64.357 63.100 0.015 0.000 0.770 188 P CB -0.143 31.560 31.700 0.005 0.000 0.786 189 T N -4.051 110.505 114.554 0.003 0.000 3.060 189 T HA 0.154 4.505 4.350 0.001 0.000 0.249 189 T C 0.681 175.386 174.700 0.009 0.000 1.079 189 T CA -0.376 61.726 62.100 0.004 0.000 1.013 189 T CB -0.559 68.305 68.868 -0.006 0.000 0.975 189 T HN -0.106 nan 8.240 nan 0.000 0.518 190 L N 2.811 124.042 121.223 0.013 0.000 2.477 190 L HA 0.393 4.733 4.340 0.001 0.000 0.272 190 L C 0.255 177.150 176.870 0.043 0.000 1.157 190 L CA 0.092 54.945 54.840 0.022 0.000 0.889 190 L CB 0.646 42.730 42.059 0.042 0.000 1.158 190 L HN 0.178 nan 8.230 nan 0.000 0.473 191 Q N 2.279 122.104 119.800 0.041 0.000 2.318 191 Q HA 0.145 4.486 4.340 0.001 0.000 0.222 191 Q C 0.580 176.614 176.000 0.057 0.000 1.003 191 Q CA 0.189 56.017 55.803 0.042 0.000 0.936 191 Q CB 1.214 29.971 28.738 0.031 0.000 1.204 191 Q HN 0.732 nan 8.270 nan 0.000 0.524 192 D N 0.101 120.531 120.400 0.049 0.000 2.123 192 D HA -0.164 4.476 4.640 0.001 0.000 0.196 192 D C 0.562 176.896 176.300 0.057 0.000 0.992 192 D CA 1.802 55.835 54.000 0.055 0.000 0.833 192 D CB 0.068 40.891 40.800 0.039 0.000 0.954 192 D HN 0.630 nan 8.370 nan 0.000 0.455 193 D N 0.493 120.919 120.400 0.043 0.000 2.218 193 D HA -0.143 4.497 4.640 0.001 0.000 0.204 193 D C 1.220 177.543 176.300 0.039 0.000 0.976 193 D CA 0.871 54.892 54.000 0.034 0.000 0.853 193 D CB -0.371 40.443 40.800 0.024 0.000 0.939 193 D HN 0.528 nan 8.370 nan 0.000 0.481 194 E N -0.418 119.818 120.200 0.060 0.000 2.481 194 E HA 0.165 4.516 4.350 0.001 0.000 0.198 194 E C 1.405 178.085 176.600 0.134 0.000 1.027 194 E CA -0.229 56.220 56.400 0.082 0.000 0.900 194 E CB 0.157 29.919 29.700 0.103 0.000 0.993 194 E HN 0.175 nan 8.360 nan 0.000 0.482 195 I N 2.191 122.841 120.570 0.134 0.000 2.315 195 I HA -0.236 3.934 4.170 0.001 0.000 0.248 195 I C 2.091 178.316 176.117 0.181 0.000 1.117 195 I CA 1.441 62.873 61.300 0.220 0.000 1.404 195 I CB 0.126 38.270 38.000 0.239 0.000 1.071 195 I HN 0.057 nan 8.210 nan 0.000 0.419 196 S N -0.140 115.616 115.700 0.094 0.000 2.527 196 S HA 0.006 4.476 4.470 0.001 0.000 0.222 196 S C 1.694 176.270 174.600 -0.040 0.000 0.985 196 S CA -0.001 58.233 58.200 0.057 0.000 0.921 196 S CB -0.313 62.918 63.200 0.051 0.000 0.772 196 S HN 0.400 nan 8.310 nan 0.000 0.529 197 K N 1.246 121.573 120.400 -0.123 0.000 2.147 197 K HA -0.071 4.249 4.320 0.001 0.000 0.205 197 K C 1.417 177.754 176.600 -0.439 0.000 1.049 197 K CA 1.259 57.368 56.287 -0.296 0.000 0.936 197 K CB -0.304 31.940 32.500 -0.427 0.000 0.722 197 K HN 0.548 nan 8.250 nan 0.000 0.446 198 H N -1.225 117.649 119.070 -0.326 0.000 2.639 198 H HA 0.197 4.754 4.556 0.001 0.000 0.267 198 H C -0.089 174.849 175.328 -0.651 0.000 0.958 198 H CA 0.230 55.913 56.048 -0.609 0.000 1.221 198 H CB 0.503 29.659 29.762 -1.010 0.000 1.446 198 H HN 0.011 nan 8.280 nan 0.000 0.512 199 F N 1.016 121.032 119.950 0.110 0.000 2.507 199 F HA 0.307 4.834 4.527 0.001 0.000 0.328 199 F C 1.095 176.921 175.800 0.044 0.000 1.136 199 F CA -0.905 57.140 58.000 0.074 0.000 0.930 199 F CB 2.093 41.137 39.000 0.073 0.000 1.166 199 F HN -0.307 nan 8.300 nan 0.000 0.436 200 K N 1.593 122.123 120.400 0.216 0.000 2.007 200 K HA -0.018 4.303 4.320 0.001 0.000 0.206 200 K C 0.119 176.790 176.600 0.118 0.000 1.047 200 K CA 0.846 57.209 56.287 0.126 0.000 0.937 200 K CB -0.192 32.362 32.500 0.089 0.000 0.718 200 K HN 0.620 nan 8.250 nan 0.000 0.438 201 N N 1.398 120.170 118.700 0.120 0.000 2.482 201 N HA 0.012 4.753 4.740 0.001 0.000 0.260 201 N C -0.434 175.115 175.510 0.067 0.000 1.236 201 N CA -0.218 52.876 53.050 0.074 0.000 0.938 201 N CB 0.687 39.203 38.487 0.049 0.000 1.128 201 N HN 0.039 nan 8.380 nan 0.000 0.448 202 E N 0.595 120.819 120.200 0.039 0.000 2.392 202 E HA 0.234 4.585 4.350 0.001 0.000 0.256 202 E C -0.437 176.158 176.600 -0.009 0.000 1.145 202 E CA -0.069 56.348 56.400 0.029 0.000 0.929 202 E CB 0.843 30.558 29.700 0.025 0.000 0.998 202 E HN 0.337 nan 8.360 nan 0.000 0.442 203 I N 0.893 121.454 120.570 -0.015 0.000 2.428 203 I HA 0.158 4.328 4.170 0.001 0.000 0.296 203 I C -0.151 175.963 176.117 -0.005 0.000 0.985 203 I CA -0.151 61.122 61.300 -0.044 0.000 1.260 203 I CB 1.613 39.581 38.000 -0.054 0.000 1.389 203 I HN 0.332 nan 8.210 nan 0.000 0.484 204 T N 6.139 120.705 114.554 0.021 0.000 2.771 204 T HA 0.364 4.715 4.350 0.001 0.000 0.281 204 T C -0.466 174.266 174.700 0.053 0.000 0.982 204 T CA -0.803 61.329 62.100 0.052 0.000 0.978 204 T CB 0.660 69.581 68.868 0.088 0.000 0.930 204 T HN 0.380 nan 8.240 nan 0.000 0.447 205 K N 2.332 122.743 120.400 0.019 0.000 2.182 205 K HA 0.662 4.982 4.320 0.001 0.000 0.262 205 K C -1.025 175.571 176.600 -0.007 0.000 0.957 205 K CA -0.881 55.394 56.287 -0.020 0.000 0.842 205 K CB 2.101 34.581 32.500 -0.033 0.000 1.099 205 K HN 0.260 nan 8.250 nan 0.000 0.438 206 V N 2.623 122.514 119.914 -0.038 0.000 2.409 206 V HA 0.144 4.264 4.120 0.001 0.000 0.291 206 V C 0.040 176.077 176.094 -0.094 0.000 1.020 206 V CA -0.889 61.396 62.300 -0.025 0.000 0.848 206 V CB 1.421 33.267 31.823 0.038 0.000 0.990 206 V HN 0.713 nan 8.190 nan 0.000 0.430 207 E N 4.599 124.760 120.200 -0.065 0.000 2.376 207 E HA 0.235 4.585 4.350 0.001 0.000 0.266 207 E C -0.624 175.928 176.600 -0.081 0.000 1.009 207 E CA -0.137 56.218 56.400 -0.075 0.000 0.902 207 E CB 0.794 30.469 29.700 -0.040 0.000 0.972 207 E HN 0.397 nan 8.360 nan 0.000 0.439 208 M N 3.507 123.044 119.600 -0.105 0.000 2.508 208 M HA 0.233 4.713 4.480 0.001 0.000 0.327 208 M C -1.744 174.544 176.300 -0.021 0.000 1.160 208 M CA -2.614 52.639 55.300 -0.077 0.000 0.980 208 M CB 0.790 33.300 32.600 -0.150 0.000 1.693 208 M HN 0.138 nan 8.290 nan 0.000 0.452 209 P HA -0.143 nan 4.420 nan 0.000 0.217 209 P C 1.126 178.441 177.300 0.025 0.000 1.148 209 P CA 1.399 64.508 63.100 0.016 0.000 0.834 209 P CB 0.052 31.766 31.700 0.024 0.000 0.783 210 S N -1.435 114.292 115.700 0.045 0.000 2.561 210 S HA -0.006 4.465 4.470 0.001 0.000 0.225 210 S C 1.071 175.698 174.600 0.044 0.000 0.977 210 S CA 0.367 58.602 58.200 0.059 0.000 0.926 210 S CB -0.860 62.404 63.200 0.108 0.000 0.769 210 S HN 0.141 nan 8.310 nan 0.000 0.533 211 K N -0.182 120.229 120.400 0.018 0.000 3.426 211 K HA -0.189 4.131 4.320 0.001 0.000 0.315 211 K C -0.338 176.266 176.600 0.008 0.000 1.293 211 K CA 1.213 57.501 56.287 0.002 0.000 0.955 211 K CB -1.502 31.001 32.500 0.006 0.000 1.238 211 K HN 0.560 nan 8.250 nan 0.000 0.441 212 K N 1.031 121.456 120.400 0.043 0.000 2.219 212 K HA 0.124 4.445 4.320 0.001 0.000 0.258 212 K C 0.728 177.310 176.600 -0.030 0.000 1.008 212 K CA 0.070 56.411 56.287 0.090 0.000 0.928 212 K CB 0.395 33.062 32.500 0.279 0.000 0.983 212 K HN 0.044 nan 8.250 nan 0.000 0.484 213 K N 1.340 121.746 120.400 0.011 0.000 2.514 213 K HA 0.045 4.365 4.320 0.001 0.000 0.207 213 K C 0.626 177.169 176.600 -0.094 0.000 1.035 213 K CA -0.043 56.199 56.287 -0.075 0.000 1.113 213 K CB 0.365 32.853 32.500 -0.021 0.000 0.846 213 K HN 0.547 nan 8.250 nan 0.000 0.491 214 Y N -1.302 118.967 120.300 -0.052 0.000 2.516 214 Y HA 0.123 4.674 4.550 0.001 0.000 0.291 214 Y C 0.576 176.400 175.900 -0.128 0.000 1.131 214 Y CA -0.343 57.712 58.100 -0.075 0.000 1.281 214 Y CB -0.157 38.264 38.460 -0.064 0.000 1.013 214 Y HN -0.105 nan 8.280 nan 0.000 0.554 215 L N 3.319 124.217 121.223 -0.541 0.000 2.375 215 L HA 0.347 4.687 4.340 0.001 0.000 0.276 215 L C -0.685 175.967 176.870 -0.364 0.000 1.162 215 L CA 0.242 54.813 54.840 -0.449 0.000 0.991 215 L CB -0.164 41.592 42.059 -0.505 0.000 1.315 215 L HN 0.153 nan 8.230 nan 0.000 0.431 216 R N 3.600 123.863 120.500 -0.394 0.000 2.513 216 R HA 0.502 4.843 4.340 0.001 0.000 0.301 216 R C -1.311 174.735 176.300 -0.422 0.000 0.968 216 R CA -0.527 55.397 56.100 -0.294 0.000 0.872 216 R CB 1.711 31.915 30.300 -0.160 0.000 1.177 216 R HN 0.234 nan 8.270 nan 0.000 0.444 217 F N 1.253 121.153 119.950 -0.083 0.000 2.507 217 F HA 0.646 5.174 4.527 0.001 0.000 0.327 217 F C -0.060 175.654 175.800 -0.144 0.000 1.068 217 F CA -1.060 56.886 58.000 -0.090 0.000 0.965 217 F CB 2.187 41.156 39.000 -0.051 0.000 1.192 217 F HN 0.088 nan 8.300 nan 0.000 0.476 218 V N 2.619 122.563 119.914 0.050 0.000 2.777 218 V HA 0.427 4.547 4.120 0.001 0.000 0.306 218 V C -1.604 174.466 176.094 -0.041 0.000 1.112 218 V CA -0.579 61.642 62.300 -0.132 0.000 0.917 218 V CB 2.027 33.531 31.823 -0.531 0.000 1.018 218 V HN 0.773 nan 8.190 nan 0.000 0.426 219 N N 5.626 124.310 118.700 -0.027 0.000 2.437 219 N HA 0.539 5.279 4.740 0.001 0.000 0.259 219 N C -0.413 175.115 175.510 0.031 0.000 0.983 219 N CA -0.347 52.714 53.050 0.018 0.000 0.937 219 N CB 0.872 39.366 38.487 0.011 0.000 1.122 219 N HN 0.707 nan 8.380 nan 0.000 0.499 220 L N 0.000 121.266 121.223 0.071 0.000 2.949 220 L HA 0.000 4.340 4.340 0.001 0.000 0.249 220 L CA 0.000 54.905 54.840 0.108 0.000 0.813 220 L CB 0.000 42.145 42.059 0.144 0.000 0.961 220 L HN 0.000 nan 8.230 nan 0.000 0.502