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 2jdv_1_A DATA FIRST_RESID 15 DATA SEQUENCE VKEFLAKAKE DFLKKWENPA QNTAHLDQFE RIKTLGTGSF GRVMLVKHME DATA SEQUENCE TGNHYAMKIL DKQKVVKLKQ IEHTLNEKRI LQAVNFPFLT KLEFSFKDNS DATA SEQUENCE NLYMVMEYAP GGEMFSHLRR IGRFSEPHAR FYAAQIVLTF EYLHSLDLIY DATA SEQUENCE RDLKPENLMI DQQGYIKVTD FGFAKRVKGR TWXLCGTPEY LAPEIILSKG DATA SEQUENCE YNKAVDWWAL GVLIYEMAAG YPPFFADQPI QIYEKIVSGK VRFPSHFSSD DATA SEQUENCE LKDLLRNLLQ VDLTKRFGNL KNGVNDIKNH KWFATTDWIA IYQRKVEAPF DATA SEQUENCE IPKFKGPGDT SNFDDYEEEE IRVXINEKCG KEFSEF 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 15 V HA 0.000 nan 4.120 nan 0.000 0.244 15 V C 0.000 176.177 176.094 0.138 0.000 1.182 15 V CA 0.000 62.360 62.300 0.101 0.000 1.235 15 V CB 0.000 31.837 31.823 0.024 0.000 1.184 16 K N 0.868 121.310 120.400 0.071 0.000 2.103 16 K HA -0.251 4.586 4.320 0.862 0.000 0.207 16 K C 1.858 178.489 176.600 0.052 0.000 1.048 16 K CA 2.474 58.790 56.287 0.048 0.000 0.930 16 K CB 0.092 32.605 32.500 0.022 0.000 0.716 16 K HN 0.627 nan 8.250 nan 0.000 0.444 17 E N -0.484 119.759 120.200 0.071 0.000 2.051 17 E HA -0.171 4.696 4.350 0.862 0.000 0.189 17 E C 1.859 178.513 176.600 0.090 0.000 0.979 17 E CA 0.783 57.222 56.400 0.065 0.000 0.803 17 E CB -0.221 29.518 29.700 0.065 0.000 0.761 17 E HN 0.356 nan 8.360 nan 0.000 0.451 18 F N 1.304 121.253 119.950 -0.002 0.000 2.065 18 F HA -0.258 4.779 4.527 0.850 0.000 0.298 18 F C 1.797 177.624 175.800 0.044 0.000 1.112 18 F CA 1.320 59.323 58.000 0.005 0.000 1.212 18 F CB -0.434 38.541 39.000 -0.041 0.000 0.975 18 F HN 0.061 nan 8.300 nan 0.000 0.476 19 L N 0.783 121.946 121.223 -0.100 0.000 2.042 19 L HA -0.187 4.671 4.340 0.862 0.000 0.210 19 L C 2.782 179.549 176.870 -0.171 0.000 1.076 19 L CA 2.000 56.732 54.840 -0.181 0.000 0.749 19 L CB -1.800 40.250 42.059 -0.015 0.000 0.893 19 L HN 0.319 nan 8.230 nan 0.000 0.432 20 A N -0.789 121.977 122.820 -0.090 0.000 1.877 20 A HA -0.235 4.602 4.320 0.862 0.000 0.216 20 A C 2.358 179.901 177.584 -0.068 0.000 1.186 20 A CA 1.855 53.854 52.037 -0.063 0.000 0.620 20 A CB -0.400 18.585 19.000 -0.024 0.000 0.822 20 A HN 0.396 nan 8.150 nan 0.000 0.443 21 K N -0.210 120.143 120.400 -0.078 0.000 2.057 21 K HA 0.033 4.870 4.320 0.862 0.000 0.206 21 K C 2.274 178.828 176.600 -0.076 0.000 1.050 21 K CA 1.068 57.321 56.287 -0.057 0.000 0.935 21 K CB -0.342 32.138 32.500 -0.034 0.000 0.715 21 K HN 0.412 nan 8.250 nan 0.000 0.439 22 A N 1.754 124.464 122.820 -0.184 0.000 1.940 22 A HA -0.240 4.597 4.320 0.862 0.000 0.219 22 A C 2.060 179.624 177.584 -0.033 0.000 1.176 22 A CA 1.799 53.767 52.037 -0.115 0.000 0.631 22 A CB -0.369 18.494 19.000 -0.228 0.000 0.814 22 A HN 0.225 nan 8.150 nan 0.000 0.446 23 K N -0.225 120.122 120.400 -0.087 0.000 2.097 23 K HA -0.137 4.700 4.320 0.862 0.000 0.205 23 K C 1.871 178.511 176.600 0.067 0.000 1.050 23 K CA 1.522 57.790 56.287 -0.033 0.000 0.938 23 K CB -0.135 32.315 32.500 -0.083 0.000 0.718 23 K HN 0.630 nan 8.250 nan 0.000 0.442 24 E N 0.394 120.613 120.200 0.032 0.000 2.072 24 E HA -0.177 4.690 4.350 0.862 0.000 0.191 24 E C 1.578 178.217 176.600 0.064 0.000 0.985 24 E CA 1.359 57.785 56.400 0.043 0.000 0.801 24 E CB 0.003 29.716 29.700 0.023 0.000 0.750 24 E HN 0.343 nan 8.360 nan 0.000 0.452 25 D N 0.438 120.882 120.400 0.073 0.000 2.097 25 D HA -0.168 4.989 4.640 0.862 0.000 0.195 25 D C 1.701 178.074 176.300 0.122 0.000 0.989 25 D CA 0.808 54.860 54.000 0.087 0.000 0.827 25 D CB -0.454 40.403 40.800 0.094 0.000 0.966 25 D HN 0.104 nan 8.370 nan 0.000 0.456 26 F N 1.465 121.429 119.950 0.023 0.000 2.095 26 F HA -0.154 4.890 4.527 0.862 0.000 0.298 26 F C 2.140 177.988 175.800 0.080 0.000 1.104 26 F CA 1.212 59.234 58.000 0.038 0.000 1.232 26 F CB -0.308 38.663 39.000 -0.047 0.000 0.987 26 F HN -0.119 nan 8.300 nan 0.000 0.475 27 L N 0.416 121.692 121.223 0.088 0.000 2.042 27 L HA -0.256 4.601 4.340 0.862 0.000 0.210 27 L C 2.617 179.489 176.870 0.004 0.000 1.076 27 L CA 1.907 56.763 54.840 0.026 0.000 0.749 27 L CB -0.807 41.317 42.059 0.107 0.000 0.893 27 L HN 0.190 nan 8.230 nan 0.000 0.432 28 K N 0.705 121.106 120.400 0.001 0.000 2.032 28 K HA -0.224 4.614 4.320 0.862 0.000 0.209 28 K C 2.110 178.683 176.600 -0.046 0.000 1.048 28 K CA 1.611 57.893 56.287 -0.008 0.000 0.927 28 K CB 0.060 32.562 32.500 0.002 0.000 0.712 28 K HN 0.209 nan 8.250 nan 0.000 0.441 29 K N -0.283 120.070 120.400 -0.079 0.000 2.103 29 K HA -0.154 4.683 4.320 0.862 0.000 0.204 29 K C 1.951 178.456 176.600 -0.158 0.000 1.052 29 K CA 1.244 57.467 56.287 -0.107 0.000 0.945 29 K CB -0.291 32.156 32.500 -0.088 0.000 0.722 29 K HN 0.430 nan 8.250 nan 0.000 0.443 30 W N 2.480 123.498 121.300 -0.470 0.000 2.358 30 W HA -0.196 4.980 4.660 0.860 0.000 0.303 30 W C 1.095 177.469 176.519 -0.241 0.000 1.208 30 W CA 1.406 58.458 57.345 -0.488 0.000 1.274 30 W CB 0.186 29.177 29.460 -0.782 0.000 1.138 30 W HN 0.046 nan 8.180 nan 0.000 0.515 31 E N -0.052 120.058 120.200 -0.151 0.000 2.230 31 E HA -0.116 4.751 4.350 0.862 0.000 0.192 31 E C 0.165 176.655 176.600 -0.183 0.000 0.987 31 E CA 0.805 57.097 56.400 -0.179 0.000 0.841 31 E CB -0.515 29.180 29.700 -0.009 0.000 0.783 31 E HN 0.138 nan 8.360 nan 0.000 0.481 32 N N 0.992 119.603 118.700 -0.148 0.000 2.844 32 N HA 0.183 5.440 4.740 0.862 0.000 0.268 32 N C -2.847 172.587 175.510 -0.127 0.000 1.574 32 N CA -1.924 51.056 53.050 -0.118 0.000 0.838 32 N CB 0.830 39.275 38.487 -0.069 0.000 1.177 32 N HN -0.210 nan 8.380 nan 0.000 0.495 33 P HA 0.185 nan 4.420 nan 0.000 0.271 33 P C -0.691 176.544 177.300 -0.108 0.000 1.216 33 P CA -0.346 62.656 63.100 -0.163 0.000 0.776 33 P CB 0.776 32.343 31.700 -0.222 0.000 0.881 34 A N 2.907 125.673 122.820 -0.090 0.000 2.425 34 A HA 0.313 5.150 4.320 0.862 0.000 0.249 34 A C 0.013 177.567 177.584 -0.051 0.000 1.084 34 A CA 0.253 52.259 52.037 -0.052 0.000 0.781 34 A CB -0.219 18.757 19.000 -0.041 0.000 1.019 34 A HN 0.599 nan 8.150 nan 0.000 0.490 35 Q N 1.043 120.844 119.800 0.002 0.000 2.315 35 Q HA 0.406 5.263 4.340 0.862 0.000 0.273 35 Q C -0.634 175.429 176.000 0.106 0.000 1.053 35 Q CA -0.596 55.230 55.803 0.037 0.000 0.817 35 Q CB 1.264 30.020 28.738 0.030 0.000 1.326 35 Q HN 0.919 nan 8.270 nan 0.000 0.423 36 N N 1.203 120.013 118.700 0.184 0.000 2.681 36 N HA -0.162 5.096 4.740 0.862 0.000 0.259 36 N C -0.348 175.283 175.510 0.201 0.000 1.066 36 N CA 1.365 54.553 53.050 0.230 0.000 0.717 36 N CB -0.824 37.766 38.487 0.170 0.000 0.885 36 N HN 0.737 nan 8.380 nan 0.000 0.547 37 T N -2.805 111.911 114.554 0.270 0.000 3.054 37 T HA 0.703 5.570 4.350 0.862 0.000 0.255 37 T C 0.643 175.507 174.700 0.273 0.000 1.035 37 T CA 0.460 62.720 62.100 0.267 0.000 0.941 37 T CB 0.560 69.599 68.868 0.285 0.000 1.026 37 T HN 0.648 nan 8.240 nan 0.000 0.533 38 A N 0.315 123.236 122.820 0.168 0.000 2.594 38 A HA 0.735 5.572 4.320 0.862 0.000 0.307 38 A C -1.662 175.560 177.584 -0.604 0.000 1.203 38 A CA -0.850 51.083 52.037 -0.174 0.000 0.644 38 A CB 1.027 19.904 19.000 -0.204 0.000 1.349 38 A HN 0.418 nan 8.150 nan 0.000 0.510 39 H N -0.381 118.111 119.070 -0.962 0.000 3.012 39 H HA 0.393 5.466 4.556 0.862 0.000 0.367 39 H C 0.015 174.841 175.328 -0.838 0.000 1.211 39 H CA -0.407 55.016 56.048 -1.042 0.000 1.139 39 H CB 1.871 31.358 29.762 -0.457 0.000 1.838 39 H HN 0.551 nan 8.280 nan 0.000 0.550 40 L N 1.598 122.397 121.223 -0.706 0.000 2.042 40 L HA -0.195 4.663 4.340 0.862 0.000 0.210 40 L C 1.577 178.540 176.870 0.156 0.000 1.076 40 L CA 2.486 57.247 54.840 -0.133 0.000 0.749 40 L CB -0.329 41.575 42.059 -0.259 0.000 0.893 40 L HN 0.709 nan 8.230 nan 0.000 0.432 41 D N -1.383 119.181 120.400 0.274 0.000 2.378 41 D HA -0.225 4.933 4.640 0.862 0.000 0.222 41 D C 1.650 177.904 176.300 -0.078 0.000 0.980 41 D CA 0.735 54.781 54.000 0.076 0.000 0.907 41 D CB -0.280 40.512 40.800 -0.013 0.000 0.899 41 D HN 0.443 nan 8.370 nan 0.000 0.527 42 Q N -1.066 118.628 119.800 -0.177 0.000 2.444 42 Q HA 0.166 5.023 4.340 0.862 0.000 0.206 42 Q C -0.494 175.120 176.000 -0.643 0.000 0.948 42 Q CA 0.218 55.727 55.803 -0.490 0.000 0.946 42 Q CB 0.135 28.468 28.738 -0.675 0.000 1.027 42 Q HN 0.305 nan 8.270 nan 0.000 0.513 43 F N 0.077 120.009 119.950 -0.030 0.000 2.551 43 F HA 0.310 5.355 4.527 0.862 0.000 0.316 43 F C 0.000 175.802 175.800 0.003 0.000 1.089 43 F CA -1.210 56.806 58.000 0.026 0.000 0.915 43 F CB 1.674 40.722 39.000 0.080 0.000 1.186 43 F HN -0.197 nan 8.300 nan 0.000 0.456 44 E N 2.701 123.007 120.200 0.177 0.000 2.175 44 E HA 0.423 5.290 4.350 0.862 0.000 0.278 44 E C -0.898 175.777 176.600 0.124 0.000 0.969 44 E CA -0.807 55.657 56.400 0.107 0.000 0.796 44 E CB 0.951 30.677 29.700 0.043 0.000 1.104 44 E HN 0.589 nan 8.360 nan 0.000 0.395 45 R N 4.063 124.622 120.500 0.098 0.000 2.254 45 R HA 0.298 5.155 4.340 0.862 0.000 0.318 45 R C 0.571 176.904 176.300 0.055 0.000 1.031 45 R CA 0.088 56.232 56.100 0.075 0.000 0.905 45 R CB 0.877 31.218 30.300 0.068 0.000 1.050 45 R HN 0.623 nan 8.270 nan 0.000 0.456 46 I N 0.831 121.427 120.570 0.043 0.000 3.194 46 I HA 0.158 4.845 4.170 0.862 0.000 0.271 46 I C 0.430 176.562 176.117 0.025 0.000 1.150 46 I CA 0.299 61.623 61.300 0.039 0.000 1.440 46 I CB 0.376 38.408 38.000 0.053 0.000 1.276 46 I HN 0.351 nan 8.210 nan 0.000 0.457 47 K N 0.188 120.589 120.400 0.003 0.000 2.578 47 K HA 0.285 5.123 4.320 0.862 0.000 0.269 47 K C -1.244 175.351 176.600 -0.008 0.000 0.941 47 K CA -0.481 55.814 56.287 0.014 0.000 0.847 47 K CB 1.989 34.503 32.500 0.024 0.000 1.397 47 K HN -0.195 nan 8.250 nan 0.000 0.422 48 T N 4.148 118.718 114.554 0.026 0.000 2.814 48 T HA 0.200 5.067 4.350 0.862 0.000 0.297 48 T C 1.260 175.965 174.700 0.009 0.000 0.956 48 T CA -0.116 61.977 62.100 -0.012 0.000 1.123 48 T CB 0.361 69.224 68.868 -0.008 0.000 0.902 48 T HN 0.430 nan 8.240 nan 0.000 0.528 49 L N 2.136 123.289 121.223 -0.116 0.000 2.463 49 L HA 0.395 5.252 4.340 0.862 0.000 0.219 49 L C 1.337 178.162 176.870 -0.076 0.000 1.088 49 L CA -0.042 54.706 54.840 -0.153 0.000 0.849 49 L CB 0.050 41.793 42.059 -0.526 0.000 1.012 49 L HN 0.781 nan 8.230 nan 0.000 0.468 50 G N -0.636 107.960 108.800 -0.340 0.000 2.519 50 G HA2 0.473 4.951 3.960 0.862 0.000 0.292 50 G HA3 0.473 4.951 3.960 0.862 0.000 0.292 50 G C -1.198 173.468 174.900 -0.391 0.000 1.507 50 G CA 0.058 44.895 45.100 -0.439 0.000 0.806 50 G HN -0.087 nan 8.290 nan 0.000 0.523 51 T N -2.431 111.891 114.554 -0.387 0.000 2.812 51 T HA 0.997 5.864 4.350 0.862 0.000 0.294 51 T C 0.231 174.668 174.700 -0.438 0.000 1.159 51 T CA 0.105 61.973 62.100 -0.387 0.000 1.008 51 T CB 1.925 70.569 68.868 -0.374 0.000 1.289 51 T HN 2.438 nan 8.240 nan 0.000 0.514 52 G N -0.111 108.169 108.800 -0.867 0.000 2.325 52 G HA2 0.417 4.894 3.960 0.862 0.000 0.295 52 G HA3 0.417 4.894 3.960 0.862 0.000 0.295 52 G C 0.633 175.089 174.900 -0.740 0.000 1.274 52 G CA 0.279 44.960 45.100 -0.698 0.000 0.857 52 G HN 1.431 nan 8.290 nan 0.000 0.499 53 S N -0.529 114.953 115.700 -0.364 0.000 2.419 53 S HA -0.129 4.858 4.470 0.862 0.000 0.235 53 S C 2.199 176.685 174.600 -0.190 0.000 1.019 53 S CA 2.338 60.423 58.200 -0.192 0.000 0.982 53 S CB -0.741 62.449 63.200 -0.017 0.000 0.789 53 S HN 1.262 nan 8.310 nan 0.000 0.490 54 F N 1.731 121.650 119.950 -0.052 0.000 2.269 54 F HA 0.441 5.491 4.527 0.871 0.000 0.301 54 F C 1.444 177.186 175.800 -0.096 0.000 1.082 54 F CA 0.004 57.958 58.000 -0.076 0.000 1.360 54 F CB -0.962 37.987 39.000 -0.086 0.000 1.041 54 F HN 0.542 nan 8.300 nan 0.000 0.512 55 G N 0.412 108.853 108.800 -0.599 0.000 2.204 55 G HA2 0.118 4.595 3.960 0.862 0.000 0.153 55 G HA3 0.118 4.595 3.960 0.862 0.000 0.153 55 G C -1.058 173.607 174.900 -0.392 0.000 1.295 55 G CA -0.651 44.256 45.100 -0.321 0.000 1.257 55 G HN 0.412 nan 8.290 nan 0.000 0.495 56 R N -0.961 119.511 120.500 -0.047 0.000 2.744 56 R HA 0.676 5.533 4.340 0.862 0.000 0.279 56 R C -1.139 175.245 176.300 0.141 0.000 0.977 56 R CA -0.791 55.300 56.100 -0.013 0.000 0.906 56 R CB 2.792 33.044 30.300 -0.081 0.000 1.197 56 R HN 0.435 nan 8.270 nan 0.000 0.463 57 V N 3.386 123.367 119.914 0.112 0.000 2.398 57 V HA 0.467 5.104 4.120 0.862 0.000 0.286 57 V C -0.056 176.010 176.094 -0.047 0.000 1.026 57 V CA -0.472 61.849 62.300 0.035 0.000 0.868 57 V CB 1.502 33.343 31.823 0.030 0.000 0.982 57 V HN 0.636 nan 8.190 nan 0.000 0.443 58 M N 4.528 124.101 119.600 -0.046 0.000 2.465 58 M HA 0.488 5.485 4.480 0.862 0.000 0.316 58 M C -0.962 175.278 176.300 -0.100 0.000 1.121 58 M CA -0.970 54.290 55.300 -0.065 0.000 0.934 58 M CB 2.213 34.799 32.600 -0.023 0.000 1.692 58 M HN 0.486 nan 8.290 nan 0.000 0.444 59 L N 4.709 125.829 121.223 -0.172 0.000 2.410 59 L HA 0.456 5.314 4.340 0.862 0.000 0.273 59 L C -0.700 176.132 176.870 -0.063 0.000 1.144 59 L CA 0.040 54.735 54.840 -0.242 0.000 0.863 59 L CB 0.566 42.386 42.059 -0.398 0.000 1.140 59 L HN 0.516 nan 8.230 nan 0.000 0.463 60 V N 2.288 122.212 119.914 0.016 0.000 2.962 60 V HA 0.648 5.285 4.120 0.862 0.000 0.313 60 V C -0.728 175.457 176.094 0.152 0.000 1.099 60 V CA -1.105 61.262 62.300 0.111 0.000 0.971 60 V CB 1.772 33.662 31.823 0.112 0.000 1.028 60 V HN 0.816 nan 8.190 nan 0.000 0.430 61 K N 1.545 122.016 120.400 0.118 0.000 2.307 61 K HA 0.435 5.272 4.320 0.862 0.000 0.263 61 K C -0.978 175.740 176.600 0.196 0.000 0.973 61 K CA -0.723 55.539 56.287 -0.041 0.000 0.846 61 K CB 0.884 33.206 32.500 -0.295 0.000 1.100 61 K HN 1.057 nan 8.250 nan 0.000 0.438 62 H N 4.783 123.948 119.070 0.157 0.000 2.955 62 H HA 0.057 5.131 4.556 0.864 0.000 0.290 62 H C 0.916 176.163 175.328 -0.135 0.000 1.047 62 H CA 0.570 56.613 56.048 -0.008 0.000 1.484 62 H CB 0.640 30.544 29.762 0.236 0.000 1.501 62 H HN 0.694 nan 8.280 nan 0.000 0.521 63 M N 2.886 122.205 119.600 -0.470 0.000 2.254 63 M HA -0.105 4.893 4.480 0.862 0.000 0.265 63 M C 2.160 178.251 176.300 -0.347 0.000 1.066 63 M CA 1.669 56.771 55.300 -0.329 0.000 1.123 63 M CB -0.063 32.372 32.600 -0.275 0.000 1.388 63 M HN 0.809 nan 8.290 nan 0.000 0.425 64 E N 0.471 120.328 120.200 -0.571 0.000 2.153 64 E HA -0.193 4.674 4.350 0.862 0.000 0.194 64 E C 1.538 178.039 176.600 -0.165 0.000 0.988 64 E CA 1.930 58.113 56.400 -0.362 0.000 0.811 64 E CB -0.117 29.343 29.700 -0.401 0.000 0.746 64 E HN 0.545 nan 8.360 nan 0.000 0.466 65 T N -4.615 109.876 114.554 -0.105 0.000 2.959 65 T HA 0.343 5.210 4.350 0.862 0.000 0.254 65 T C 1.532 176.241 174.700 0.015 0.000 1.003 65 T CA 0.335 62.460 62.100 0.042 0.000 0.950 65 T CB 0.540 69.540 68.868 0.220 0.000 1.090 65 T HN 0.407 nan 8.240 nan 0.000 0.503 66 G N 2.277 111.053 108.800 -0.040 0.000 2.203 66 G HA2 -0.258 4.219 3.960 0.862 0.000 0.263 66 G HA3 -0.258 4.219 3.960 0.862 0.000 0.263 66 G C -0.163 174.679 174.900 -0.097 0.000 1.012 66 G CA 0.032 45.087 45.100 -0.075 0.000 0.749 66 G HN 0.617 nan 8.290 nan 0.000 0.512 67 N N 0.325 118.996 118.700 -0.049 0.000 2.530 67 N HA 0.441 5.698 4.740 0.862 0.000 0.273 67 N C 0.197 175.498 175.510 -0.348 0.000 1.173 67 N CA -0.016 52.935 53.050 -0.165 0.000 0.967 67 N CB 0.438 38.796 38.487 -0.214 0.000 1.109 67 N HN 0.452 nan 8.380 nan 0.000 0.453 68 H N 0.865 119.784 119.070 -0.253 0.000 2.481 68 H HA 0.420 5.492 4.556 0.861 0.000 0.339 68 H C -0.618 174.507 175.328 -0.338 0.000 1.131 68 H CA 0.196 56.139 56.048 -0.174 0.000 1.301 68 H CB 0.612 30.348 29.762 -0.043 0.000 1.476 68 H HN 0.439 nan 8.280 nan 0.000 0.529 69 Y N -0.616 119.833 120.300 0.248 0.000 2.615 69 Y HA 0.521 5.584 4.550 0.854 0.000 0.341 69 Y C -0.431 175.524 175.900 0.091 0.000 1.089 69 Y CA -1.379 56.851 58.100 0.217 0.000 1.049 69 Y CB 1.413 39.995 38.460 0.204 0.000 1.296 69 Y HN 0.730 nan 8.280 nan 0.000 0.470 70 A N 2.683 125.699 122.820 0.326 0.000 2.320 70 A HA 0.619 5.456 4.320 0.862 0.000 0.287 70 A C -0.582 177.051 177.584 0.082 0.000 1.181 70 A CA -0.428 51.702 52.037 0.156 0.000 0.831 70 A CB 0.104 19.226 19.000 0.204 0.000 1.102 70 A HN 0.767 nan 8.150 nan 0.000 0.513 71 M N 3.561 123.165 119.600 0.007 0.000 2.125 71 M HA 0.362 5.359 4.480 0.862 0.000 0.321 71 M C -0.383 175.902 176.300 -0.025 0.000 0.983 71 M CA -0.481 54.792 55.300 -0.044 0.000 0.934 71 M CB 0.884 33.424 32.600 -0.100 0.000 1.542 71 M HN 0.712 nan 8.290 nan 0.000 0.424 72 K N 5.540 125.919 120.400 -0.036 0.000 2.201 72 K HA 0.554 5.391 4.320 0.862 0.000 0.278 72 K C -1.643 174.908 176.600 -0.082 0.000 1.027 72 K CA -0.275 55.994 56.287 -0.030 0.000 0.909 72 K CB 0.777 33.239 32.500 -0.063 0.000 1.062 72 K HN 0.744 nan 8.250 nan 0.000 0.465 73 I N 5.806 126.324 120.570 -0.086 0.000 2.410 73 I HA 0.258 4.945 4.170 0.862 0.000 0.286 73 I C -1.216 174.763 176.117 -0.230 0.000 1.009 73 I CA -0.838 60.304 61.300 -0.262 0.000 1.111 73 I CB 1.403 39.297 38.000 -0.177 0.000 1.262 73 I HN 0.445 nan 8.210 nan 0.000 0.443 74 L N 5.411 126.415 121.223 -0.364 0.000 2.334 74 L HA 0.490 5.348 4.340 0.862 0.000 0.276 74 L C -0.122 176.519 176.870 -0.381 0.000 1.014 74 L CA -0.430 54.236 54.840 -0.289 0.000 0.815 74 L CB 1.240 43.143 42.059 -0.260 0.000 1.268 74 L HN 0.447 nan 8.230 nan 0.000 0.428 75 D N 1.956 122.195 120.400 -0.268 0.000 2.359 75 D HA 0.148 5.305 4.640 0.862 0.000 0.230 75 D C 0.725 176.880 176.300 -0.241 0.000 1.118 75 D CA -0.194 53.662 54.000 -0.240 0.000 0.844 75 D CB 1.195 41.903 40.800 -0.152 0.000 1.059 75 D HN 0.443 nan 8.370 nan 0.000 0.493 76 K N 2.273 122.480 120.400 -0.322 0.000 2.074 76 K HA -0.222 4.615 4.320 0.862 0.000 0.209 76 K C 1.755 178.343 176.600 -0.021 0.000 1.048 76 K CA 1.497 57.587 56.287 -0.328 0.000 0.926 76 K CB 0.196 32.505 32.500 -0.317 0.000 0.713 76 K HN 0.568 nan 8.250 nan 0.000 0.444 77 Q N 0.420 120.206 119.800 -0.023 0.000 2.167 77 Q HA -0.109 4.748 4.340 0.862 0.000 0.202 77 Q C 1.896 177.908 176.000 0.020 0.000 0.970 77 Q CA 1.133 56.949 55.803 0.023 0.000 0.855 77 Q CB 0.056 28.797 28.738 0.004 0.000 0.911 77 Q HN 0.271 nan 8.270 nan 0.000 0.438 78 K N 0.114 120.506 120.400 -0.014 0.000 2.057 78 K HA -0.086 4.751 4.320 0.862 0.000 0.206 78 K C 2.117 178.730 176.600 0.022 0.000 1.050 78 K CA 1.139 57.420 56.287 -0.010 0.000 0.935 78 K CB -0.059 32.414 32.500 -0.044 0.000 0.715 78 K HN 0.009 nan 8.250 nan 0.000 0.439 79 V N 1.349 121.282 119.914 0.032 0.000 2.287 79 V HA -0.244 4.394 4.120 0.862 0.000 0.248 79 V C 2.338 178.522 176.094 0.150 0.000 1.053 79 V CA 1.573 63.935 62.300 0.104 0.000 1.027 79 V CB -0.415 31.487 31.823 0.132 0.000 0.646 79 V HN 0.077 nan 8.190 nan 0.000 0.447 80 V N -0.263 119.754 119.914 0.172 0.000 2.287 80 V HA -0.322 4.316 4.120 0.862 0.000 0.248 80 V C 2.433 178.562 176.094 0.057 0.000 1.053 80 V CA 2.232 64.595 62.300 0.105 0.000 1.027 80 V CB -0.760 31.121 31.823 0.097 0.000 0.646 80 V HN 0.532 nan 8.190 nan 0.000 0.447 81 K N -0.373 120.057 120.400 0.049 0.000 2.147 81 K HA -0.073 4.764 4.320 0.862 0.000 0.205 81 K C 1.865 178.489 176.600 0.039 0.000 1.049 81 K CA 1.192 57.499 56.287 0.033 0.000 0.936 81 K CB -0.218 32.296 32.500 0.024 0.000 0.722 81 K HN 0.381 nan 8.250 nan 0.000 0.446 82 L N 0.734 121.989 121.223 0.054 0.000 2.599 82 L HA 0.026 4.883 4.340 0.862 0.000 0.230 82 L C 0.038 176.956 176.870 0.080 0.000 1.141 82 L CA 0.242 55.124 54.840 0.070 0.000 0.877 82 L CB -0.109 41.999 42.059 0.082 0.000 1.009 82 L HN 0.149 nan 8.230 nan 0.000 0.447 83 K N 0.391 120.826 120.400 0.057 0.000 3.096 83 K HA -0.208 4.629 4.320 0.862 0.000 0.266 83 K C 0.146 176.763 176.600 0.029 0.000 1.043 83 K CA 0.204 56.508 56.287 0.030 0.000 0.758 83 K CB -0.989 31.520 32.500 0.014 0.000 1.260 83 K HN 0.331 nan 8.250 nan 0.000 0.481 84 Q N -0.543 119.307 119.800 0.083 0.000 2.175 84 Q HA 0.232 5.089 4.340 0.862 0.000 0.225 84 Q C 1.506 177.600 176.000 0.157 0.000 0.837 84 Q CA -0.023 55.858 55.803 0.131 0.000 1.032 84 Q CB 0.292 29.146 28.738 0.194 0.000 1.137 84 Q HN 0.477 nan 8.270 nan 0.000 0.483 85 I N 0.304 120.929 120.570 0.093 0.000 2.099 85 I HA -0.309 4.378 4.170 0.862 0.000 0.239 85 I C 2.303 178.479 176.117 0.099 0.000 1.066 85 I CA 1.530 62.874 61.300 0.074 0.000 1.324 85 I CB -0.004 37.880 38.000 -0.193 0.000 1.037 85 I HN 0.179 nan 8.210 nan 0.000 0.401 86 E N 0.534 120.747 120.200 0.022 0.000 2.072 86 E HA -0.211 4.656 4.350 0.862 0.000 0.191 86 E C 2.093 178.815 176.600 0.203 0.000 0.985 86 E CA 1.555 57.993 56.400 0.064 0.000 0.801 86 E CB -0.199 29.501 29.700 -0.000 0.000 0.750 86 E HN 0.530 nan 8.360 nan 0.000 0.452 87 H N -1.326 117.839 119.070 0.158 0.000 2.387 87 H HA -0.075 5.000 4.556 0.865 0.000 0.299 87 H C 1.769 177.192 175.328 0.158 0.000 1.099 87 H CA 1.375 57.527 56.048 0.173 0.000 1.315 87 H CB 0.187 30.066 29.762 0.195 0.000 1.380 87 H HN 0.172 nan 8.280 nan 0.000 0.513 88 T N 0.881 115.618 114.554 0.306 0.000 2.812 88 T HA -0.079 4.788 4.350 0.862 0.000 0.264 88 T C 2.186 177.071 174.700 0.308 0.000 1.042 88 T CA 0.640 62.906 62.100 0.277 0.000 1.140 88 T CB -0.166 68.882 68.868 0.301 0.000 0.870 88 T HN 0.200 nan 8.240 nan 0.000 0.445 89 L N 1.254 122.662 121.223 0.309 0.000 2.012 89 L HA -0.162 4.695 4.340 0.862 0.000 0.210 89 L C 2.620 179.591 176.870 0.168 0.000 1.073 89 L CA 1.062 56.047 54.840 0.240 0.000 0.748 89 L CB -0.753 41.415 42.059 0.181 0.000 0.891 89 L HN 0.215 nan 8.230 nan 0.000 0.431 90 N N 0.153 118.983 118.700 0.217 0.000 2.036 90 N HA -0.269 4.988 4.740 0.862 0.000 0.195 90 N C 1.748 177.403 175.510 0.242 0.000 1.037 90 N CA 1.681 54.885 53.050 0.257 0.000 0.855 90 N CB -0.366 38.297 38.487 0.294 0.000 1.033 90 N HN 0.399 nan 8.380 nan 0.000 0.423 91 E N 0.815 121.145 120.200 0.215 0.000 2.070 91 E HA -0.219 4.649 4.350 0.862 0.000 0.197 91 E C 1.895 178.561 176.600 0.109 0.000 1.004 91 E CA 1.222 57.737 56.400 0.192 0.000 0.805 91 E CB 0.054 29.847 29.700 0.156 0.000 0.744 91 E HN 0.150 nan 8.360 nan 0.000 0.451 92 K N 0.955 121.385 120.400 0.050 0.000 2.057 92 K HA -0.179 4.658 4.320 0.862 0.000 0.206 92 K C 2.262 178.792 176.600 -0.116 0.000 1.050 92 K CA 1.263 57.472 56.287 -0.128 0.000 0.935 92 K CB -0.213 32.012 32.500 -0.457 0.000 0.715 92 K HN 0.059 nan 8.250 nan 0.000 0.439 93 R N 0.497 120.973 120.500 -0.040 0.000 2.073 93 R HA -0.004 4.853 4.340 0.862 0.000 0.229 93 R C 2.444 178.837 176.300 0.154 0.000 1.120 93 R CA 1.028 57.098 56.100 -0.051 0.000 0.967 93 R CB -0.171 30.028 30.300 -0.169 0.000 0.862 93 R HN 0.173 nan 8.270 nan 0.000 0.436 94 I N 0.756 121.513 120.570 0.312 0.000 2.142 94 I HA -0.315 4.372 4.170 0.862 0.000 0.240 94 I C 2.194 178.443 176.117 0.220 0.000 1.078 94 I CA 1.333 62.876 61.300 0.405 0.000 1.343 94 I CB -0.234 38.010 38.000 0.406 0.000 1.046 94 I HN 0.228 nan 8.210 nan 0.000 0.405 95 L N 0.418 121.667 121.223 0.044 0.000 2.156 95 L HA -0.196 4.661 4.340 0.862 0.000 0.208 95 L C 2.634 179.481 176.870 -0.039 0.000 1.095 95 L CA 0.956 55.745 54.840 -0.085 0.000 0.770 95 L CB -0.488 41.454 42.059 -0.196 0.000 0.914 95 L HN 0.389 nan 8.230 nan 0.000 0.439 96 Q N 0.009 119.785 119.800 -0.040 0.000 2.364 96 Q HA -0.096 4.761 4.340 0.862 0.000 0.207 96 Q C 1.769 177.765 176.000 -0.006 0.000 0.970 96 Q CA 1.612 57.383 55.803 -0.054 0.000 0.888 96 Q CB -0.310 28.368 28.738 -0.101 0.000 0.951 96 Q HN 0.330 nan 8.270 nan 0.000 0.469 97 A N 0.697 123.554 122.820 0.063 0.000 2.140 97 A HA 0.335 5.172 4.320 0.862 0.000 0.209 97 A C 0.934 178.703 177.584 0.308 0.000 1.181 97 A CA 0.266 52.347 52.037 0.074 0.000 0.824 97 A CB -0.034 18.881 19.000 -0.142 0.000 0.879 97 A HN 0.349 nan 8.150 nan 0.000 0.480 98 V N -1.281 118.855 119.914 0.369 0.000 3.083 98 V HA 0.562 5.199 4.120 0.862 0.000 0.306 98 V C -0.381 175.874 176.094 0.268 0.000 1.077 98 V CA -0.719 61.839 62.300 0.430 0.000 1.073 98 V CB 1.260 33.320 31.823 0.394 0.000 1.081 98 V HN 0.355 nan 8.190 nan 0.000 0.474 99 N N 1.333 120.210 118.700 0.295 0.000 2.616 99 N HA 0.439 5.697 4.740 0.862 0.000 0.281 99 N C -2.060 173.484 175.510 0.056 0.000 1.145 99 N CA -0.248 52.880 53.050 0.130 0.000 0.919 99 N CB 1.680 40.234 38.487 0.112 0.000 1.509 99 N HN 0.812 nan 8.380 nan 0.000 0.537 100 F N 3.848 123.641 119.950 -0.260 0.000 2.665 100 F HA 0.521 5.535 4.527 0.812 0.000 0.308 100 F C -1.834 173.733 175.800 -0.387 0.000 1.112 100 F CA -1.592 56.155 58.000 -0.422 0.000 0.972 100 F CB 2.043 40.594 39.000 -0.747 0.000 1.295 100 F HN 0.230 nan 8.300 nan 0.000 0.440 101 P HA -0.053 nan 4.420 nan 0.000 0.220 101 P C 0.280 177.102 177.300 -0.795 0.000 1.148 101 P CA 1.427 63.835 63.100 -1.153 0.000 0.803 101 P CB 0.039 30.604 31.700 -1.891 0.000 0.782 102 F N -1.075 118.846 119.950 -0.048 0.000 2.708 102 F HA 0.298 4.873 4.527 0.079 0.000 0.300 102 F C 0.571 176.475 175.800 0.174 0.000 1.118 102 F CA -0.913 57.150 58.000 0.105 0.000 1.307 102 F CB -0.685 38.410 39.000 0.157 0.000 0.986 102 F HN -0.206 nan 8.300 nan 0.000 0.522 103 L N -2.574 118.794 121.223 0.242 0.000 2.397 103 L HA 0.874 5.731 4.340 0.862 0.000 0.251 103 L C -0.084 176.832 176.870 0.077 0.000 1.064 103 L CA -1.197 53.759 54.840 0.193 0.000 0.859 103 L CB 1.240 43.438 42.059 0.231 0.000 1.468 103 L HN -0.103 nan 8.230 nan 0.000 0.411 104 T N -1.894 112.677 114.554 0.028 0.000 3.060 104 T HA 0.610 5.477 4.350 0.862 0.000 0.367 104 T C -0.117 174.546 174.700 -0.062 0.000 1.229 104 T CA -0.824 61.281 62.100 0.007 0.000 1.104 104 T CB 0.219 69.120 68.868 0.055 0.000 1.083 104 T HN 0.846 nan 8.240 nan 0.000 0.524 105 K N 3.013 123.379 120.400 -0.056 0.000 2.339 105 K HA 0.239 5.076 4.320 0.862 0.000 0.260 105 K C -0.029 176.519 176.600 -0.086 0.000 0.989 105 K CA -0.554 55.689 56.287 -0.073 0.000 0.888 105 K CB 0.031 32.512 32.500 -0.032 0.000 0.983 105 K HN 0.580 nan 8.250 nan 0.000 0.515 106 L N 2.504 123.665 121.223 -0.103 0.000 2.361 106 L HA 0.039 4.896 4.340 0.862 0.000 0.278 106 L C 1.118 177.871 176.870 -0.195 0.000 1.113 106 L CA -0.120 54.645 54.840 -0.125 0.000 0.849 106 L CB 0.674 42.665 42.059 -0.113 0.000 1.155 106 L HN 0.707 nan 8.230 nan 0.000 0.452 107 E N 3.060 123.082 120.200 -0.296 0.000 2.122 107 E HA 0.098 4.965 4.350 0.862 0.000 0.190 107 E C -0.375 175.665 176.600 -0.932 0.000 0.977 107 E CA 1.007 57.029 56.400 -0.629 0.000 0.820 107 E CB 0.243 29.487 29.700 -0.760 0.000 0.770 107 E HN 0.368 nan 8.360 nan 0.000 0.462 108 F N -0.689 119.188 119.950 -0.121 0.000 2.619 108 F HA 0.339 5.386 4.527 0.865 0.000 0.308 108 F C -0.124 175.697 175.800 0.035 0.000 1.097 108 F CA -1.086 56.920 58.000 0.009 0.000 0.953 108 F CB 1.865 40.936 39.000 0.120 0.000 1.287 108 F HN -0.284 nan 8.300 nan 0.000 0.446 109 S N 1.584 117.472 115.700 0.312 0.000 2.588 109 S HA 0.961 5.948 4.470 0.862 0.000 0.275 109 S C -1.348 173.512 174.600 0.433 0.000 1.130 109 S CA -0.654 57.667 58.200 0.202 0.000 0.855 109 S CB 2.495 65.685 63.200 -0.017 0.000 1.116 109 S HN 0.942 nan 8.310 nan 0.000 0.472 110 F N -1.470 118.695 119.950 0.358 0.000 2.858 110 F HA 0.814 5.859 4.527 0.862 0.000 0.319 110 F C -1.446 174.588 175.800 0.390 0.000 1.166 110 F CA -1.125 57.063 58.000 0.314 0.000 0.899 110 F CB 0.863 39.949 39.000 0.143 0.000 1.332 110 F HN 0.916 nan 8.300 nan 0.000 0.461 111 K N -0.251 120.407 120.400 0.430 0.000 2.509 111 K HA 0.781 5.619 4.320 0.862 0.000 0.266 111 K C -2.145 174.613 176.600 0.264 0.000 0.987 111 K CA -0.752 55.663 56.287 0.213 0.000 0.868 111 K CB 2.962 35.430 32.500 -0.053 0.000 1.421 111 K HN 0.780 nan 8.250 nan 0.000 0.444 112 D N -0.794 119.728 120.400 0.203 0.000 2.801 112 D HA 0.161 5.318 4.640 0.862 0.000 0.277 112 D C 0.215 176.551 176.300 0.060 0.000 1.125 112 D CA -0.735 53.345 54.000 0.133 0.000 1.102 112 D CB 0.148 41.034 40.800 0.144 0.000 1.400 112 D HN 0.651 nan 8.370 nan 0.000 0.601 113 N N -0.947 117.785 118.700 0.053 0.000 2.137 113 N HA -0.144 5.113 4.740 0.862 0.000 0.190 113 N C 1.131 176.637 175.510 -0.006 0.000 1.017 113 N CA 1.370 54.438 53.050 0.028 0.000 0.859 113 N CB -0.005 38.503 38.487 0.034 0.000 1.002 113 N HN 0.200 nan 8.380 nan 0.000 0.428 114 S N -0.628 115.060 115.700 -0.021 0.000 2.506 114 S HA 0.170 5.158 4.470 0.862 0.000 0.230 114 S C 0.244 174.738 174.600 -0.177 0.000 1.066 114 S CA -0.043 58.116 58.200 -0.068 0.000 0.940 114 S CB 0.348 63.526 63.200 -0.038 0.000 0.818 114 S HN 0.249 nan 8.310 nan 0.000 0.518 115 N N 0.481 119.044 118.700 -0.228 0.000 2.453 115 N HA 0.549 5.807 4.740 0.862 0.000 0.290 115 N C -1.360 173.727 175.510 -0.705 0.000 1.250 115 N CA -0.439 52.305 53.050 -0.509 0.000 0.815 115 N CB 1.297 39.372 38.487 -0.687 0.000 1.381 115 N HN 0.074 nan 8.380 nan 0.000 0.510 116 L N 1.065 121.711 121.223 -0.962 0.000 2.346 116 L HA 0.522 5.379 4.340 0.862 0.000 0.276 116 L C -1.246 175.029 176.870 -0.992 0.000 1.006 116 L CA -0.786 53.432 54.840 -1.037 0.000 0.817 116 L CB 1.005 42.313 42.059 -1.251 0.000 1.272 116 L HN 0.420 nan 8.230 nan 0.000 0.421 117 Y N 2.470 122.470 120.300 -0.500 0.000 2.391 117 Y HA 0.631 5.697 4.550 0.860 0.000 0.341 117 Y C -0.206 175.496 175.900 -0.330 0.000 0.965 117 Y CA -0.684 57.079 58.100 -0.562 0.000 1.067 117 Y CB 2.158 39.850 38.460 -1.280 0.000 1.199 117 Y HN 0.408 nan 8.280 nan 0.000 0.450 118 M N 4.048 123.597 119.600 -0.085 0.000 2.197 118 M HA 0.568 5.565 4.480 0.862 0.000 0.301 118 M C -1.487 174.768 176.300 -0.075 0.000 0.987 118 M CA -0.808 54.465 55.300 -0.044 0.000 0.921 118 M CB 1.935 34.532 32.600 -0.005 0.000 1.569 118 M HN 0.312 nan 8.290 nan 0.000 0.431 119 V N 4.615 124.489 119.914 -0.066 0.000 2.417 119 V HA 0.631 5.268 4.120 0.862 0.000 0.291 119 V C -0.278 175.757 176.094 -0.097 0.000 1.024 119 V CA -0.380 61.866 62.300 -0.090 0.000 0.861 119 V CB 1.666 33.428 31.823 -0.100 0.000 0.985 119 V HN 0.915 nan 8.190 nan 0.000 0.436 120 M N 2.195 121.787 119.600 -0.012 0.000 2.593 120 M HA 0.453 5.450 4.480 0.862 0.000 0.290 120 M C -0.241 176.222 176.300 0.271 0.000 1.244 120 M CA -0.578 54.757 55.300 0.059 0.000 0.857 120 M CB 2.456 35.087 32.600 0.052 0.000 1.738 120 M HN 0.722 nan 8.290 nan 0.000 0.461 121 E N 1.243 121.607 120.200 0.272 0.000 2.502 121 E HA -0.103 4.764 4.350 0.862 0.000 0.261 121 E C -1.663 175.126 176.600 0.316 0.000 0.974 121 E CA 0.223 56.823 56.400 0.333 0.000 0.936 121 E CB 0.572 30.386 29.700 0.190 0.000 0.926 121 E HN 0.474 nan 8.360 nan 0.000 0.459 122 Y N 3.589 124.008 120.300 0.198 0.000 2.327 122 Y HA 0.440 5.515 4.550 0.876 0.000 0.336 122 Y C -0.778 175.213 175.900 0.153 0.000 1.035 122 Y CA -0.984 57.209 58.100 0.156 0.000 1.165 122 Y CB 1.058 39.602 38.460 0.139 0.000 1.181 122 Y HN 0.479 nan 8.280 nan 0.000 0.494 123 A N 9.427 132.064 122.820 -0.305 0.000 2.273 123 A HA 0.450 5.287 4.320 0.862 0.000 0.320 123 A C -2.173 175.136 177.584 -0.459 0.000 1.358 123 A CA -1.589 50.289 52.037 -0.265 0.000 0.910 123 A CB 0.400 19.421 19.000 0.036 0.000 1.159 123 A HN 0.702 nan 8.150 nan 0.000 0.526 124 P HA -0.011 nan 4.420 nan 0.000 0.231 124 P C 1.321 178.638 177.300 0.028 0.000 1.168 124 P CA 1.189 64.121 63.100 -0.279 0.000 0.779 124 P CB 0.242 31.820 31.700 -0.205 0.000 0.844 125 G N -0.334 108.456 108.800 -0.016 0.000 2.679 125 G HA2 0.279 4.756 3.960 0.862 0.000 0.212 125 G HA3 0.279 4.756 3.960 0.862 0.000 0.212 125 G C 0.852 175.772 174.900 0.034 0.000 1.137 125 G CA 0.522 45.629 45.100 0.011 0.000 0.787 125 G HN 0.630 nan 8.290 nan 0.000 0.534 126 G N -0.005 108.638 108.800 -0.261 0.000 2.660 126 G HA2 -0.033 4.445 3.960 0.862 0.000 0.247 126 G HA3 -0.033 4.445 3.960 0.862 0.000 0.247 126 G C -0.275 174.624 174.900 -0.001 0.000 1.328 126 G CA -0.167 44.575 45.100 -0.596 0.000 0.884 126 G HN 0.759 nan 8.290 nan 0.000 0.531 127 E N 0.018 120.253 120.200 0.059 0.000 2.242 127 E HA 0.467 5.334 4.350 0.862 0.000 0.275 127 E C 1.667 178.460 176.600 0.321 0.000 1.002 127 E CA -0.420 56.109 56.400 0.215 0.000 0.841 127 E CB 1.519 31.363 29.700 0.240 0.000 1.109 127 E HN 0.767 nan 8.360 nan 0.000 0.394 128 M N 2.305 122.070 119.600 0.276 0.000 2.106 128 M HA -0.207 4.790 4.480 0.862 0.000 0.259 128 M C 1.671 178.143 176.300 0.286 0.000 1.068 128 M CA 1.805 57.274 55.300 0.282 0.000 1.100 128 M CB -0.318 32.341 32.600 0.100 0.000 1.351 128 M HN 0.737 nan 8.290 nan 0.000 0.404 129 F N 0.491 120.504 119.950 0.104 0.000 2.091 129 F HA -0.270 4.771 4.527 0.856 0.000 0.299 129 F C 2.124 177.939 175.800 0.025 0.000 1.103 129 F CA 2.320 60.354 58.000 0.056 0.000 1.228 129 F CB -0.499 38.537 39.000 0.061 0.000 0.984 129 F HN 0.161 nan 8.300 nan 0.000 0.477 130 S N -0.404 115.359 115.700 0.106 0.000 2.368 130 S HA -0.176 4.811 4.470 0.862 0.000 0.224 130 S C 1.821 176.289 174.600 -0.220 0.000 1.029 130 S CA 1.122 59.258 58.200 -0.106 0.000 0.988 130 S CB -0.670 62.474 63.200 -0.092 0.000 0.838 130 S HN 0.555 nan 8.310 nan 0.000 0.462 131 H N 0.692 119.765 119.070 0.005 0.000 2.353 131 H HA -0.026 5.048 4.556 0.863 0.000 0.300 131 H C 2.277 177.610 175.328 0.008 0.000 1.090 131 H CA 1.345 57.394 56.048 0.002 0.000 1.327 131 H CB -0.674 29.110 29.762 0.036 0.000 1.383 131 H HN 0.230 nan 8.280 nan 0.000 0.508 132 L N 1.464 122.725 121.223 0.065 0.000 1.994 132 L HA -0.153 4.704 4.340 0.862 0.000 0.208 132 L C 2.499 179.165 176.870 -0.341 0.000 1.071 132 L CA 1.508 56.147 54.840 -0.335 0.000 0.745 132 L CB -0.388 41.355 42.059 -0.528 0.000 0.892 132 L HN -0.021 nan 8.230 nan 0.000 0.431 133 R N -0.313 119.946 120.500 -0.401 0.000 2.091 133 R HA -0.183 4.674 4.340 0.862 0.000 0.238 133 R C 2.401 178.574 176.300 -0.211 0.000 1.136 133 R CA 1.781 57.661 56.100 -0.368 0.000 0.959 133 R CB -0.805 29.160 30.300 -0.559 0.000 0.856 133 R HN 0.492 nan 8.270 nan 0.000 0.437 134 R N 0.611 121.009 120.500 -0.169 0.000 2.062 134 R HA -0.061 4.796 4.340 0.862 0.000 0.231 134 R C 2.240 178.498 176.300 -0.070 0.000 1.136 134 R CA 1.361 57.401 56.100 -0.100 0.000 0.948 134 R CB -0.253 29.997 30.300 -0.083 0.000 0.845 134 R HN 0.066 nan 8.270 nan 0.000 0.430 135 I N -0.087 120.454 120.570 -0.049 0.000 2.493 135 I HA -0.009 4.678 4.170 0.862 0.000 0.254 135 I C 1.833 177.921 176.117 -0.049 0.000 1.160 135 I CA 1.502 62.791 61.300 -0.017 0.000 1.445 135 I CB 0.083 38.125 38.000 0.069 0.000 1.086 135 I HN 0.681 nan 8.210 nan 0.000 0.433 136 G N 0.822 109.556 108.800 -0.109 0.000 2.850 136 G HA2 -0.215 4.263 3.960 0.862 0.000 0.207 136 G HA3 -0.215 4.263 3.960 0.862 0.000 0.207 136 G C 0.501 175.290 174.900 -0.185 0.000 1.302 136 G CA 0.006 45.035 45.100 -0.118 0.000 0.832 136 G HN 0.509 nan 8.290 nan 0.000 0.543 137 R N -1.178 119.213 120.500 -0.182 0.000 2.741 137 R HA 0.682 5.540 4.340 0.862 0.000 0.276 137 R C -1.632 174.619 176.300 -0.082 0.000 1.028 137 R CA -1.027 54.917 56.100 -0.260 0.000 0.865 137 R CB 0.305 30.507 30.300 -0.164 0.000 1.268 137 R HN 0.294 nan 8.270 nan 0.000 0.475 138 F N 0.983 120.846 119.950 -0.144 0.000 2.458 138 F HA 0.475 5.517 4.527 0.859 0.000 0.330 138 F C 0.861 176.605 175.800 -0.093 0.000 1.082 138 F CA -1.298 56.580 58.000 -0.203 0.000 0.995 138 F CB 2.016 40.772 39.000 -0.407 0.000 1.170 138 F HN 0.741 nan 8.300 nan 0.000 0.478 139 S N 0.733 116.532 115.700 0.165 0.000 2.580 139 S HA 0.080 5.067 4.470 0.862 0.000 0.266 139 S C 0.969 175.628 174.600 0.097 0.000 1.354 139 S CA -0.439 57.809 58.200 0.081 0.000 1.008 139 S CB 0.640 63.866 63.200 0.044 0.000 0.898 139 S HN 0.697 nan 8.310 nan 0.000 0.555 140 E N 1.433 121.671 120.200 0.063 0.000 2.058 140 E HA -0.104 4.763 4.350 0.862 0.000 0.194 140 E C -0.762 175.825 176.600 -0.022 0.000 0.997 140 E CA 1.415 57.885 56.400 0.117 0.000 0.801 140 E CB -1.362 28.431 29.700 0.154 0.000 0.746 140 E HN 0.592 nan 8.360 nan 0.000 0.450 141 P HA -0.207 nan 4.420 nan 0.000 0.215 141 P C 1.120 178.343 177.300 -0.127 0.000 1.157 141 P CA 1.423 64.408 63.100 -0.192 0.000 0.874 141 P CB -0.099 31.497 31.700 -0.174 0.000 0.790 142 H N -0.785 118.169 119.070 -0.193 0.000 2.353 142 H HA -0.073 4.996 4.556 0.855 0.000 0.300 142 H C 1.849 177.047 175.328 -0.217 0.000 1.090 142 H CA 1.182 57.051 56.048 -0.298 0.000 1.327 142 H CB -0.140 29.450 29.762 -0.288 0.000 1.383 142 H HN 0.002 nan 8.280 nan 0.000 0.508 143 A N 1.219 124.146 122.820 0.178 0.000 1.898 143 A HA -0.164 4.673 4.320 0.862 0.000 0.216 143 A C 2.390 180.165 177.584 0.317 0.000 1.181 143 A CA 1.373 53.606 52.037 0.327 0.000 0.620 143 A CB -0.623 18.583 19.000 0.343 0.000 0.819 143 A HN 0.502 nan 8.150 nan 0.000 0.442 144 R N -1.467 119.107 120.500 0.124 0.000 2.081 144 R HA -0.176 4.681 4.340 0.862 0.000 0.235 144 R C 1.963 178.270 176.300 0.012 0.000 1.131 144 R CA 1.890 57.901 56.100 -0.148 0.000 0.960 144 R CB -0.521 29.253 30.300 -0.876 0.000 0.856 144 R HN 0.472 nan 8.270 nan 0.000 0.436 145 F N 0.798 120.612 119.950 -0.227 0.000 2.091 145 F HA -0.272 4.798 4.527 0.905 0.000 0.299 145 F C 1.490 177.173 175.800 -0.195 0.000 1.103 145 F CA 1.618 59.432 58.000 -0.311 0.000 1.228 145 F CB -0.478 38.209 39.000 -0.522 0.000 0.984 145 F HN 0.013 nan 8.300 nan 0.000 0.477 146 Y N 0.436 120.691 120.300 -0.076 0.000 2.163 146 Y HA -0.008 5.049 4.550 0.844 0.000 0.288 146 Y C 2.687 178.548 175.900 -0.066 0.000 1.136 146 Y CA 0.669 58.673 58.100 -0.160 0.000 1.147 146 Y CB -1.685 36.816 38.460 0.068 0.000 0.987 146 Y HN 0.162 nan 8.280 nan 0.000 0.509 147 A N 0.382 123.387 122.820 0.309 0.000 1.917 147 A HA -0.210 4.627 4.320 0.862 0.000 0.219 147 A C 2.528 180.338 177.584 0.377 0.000 1.182 147 A CA 2.302 54.581 52.037 0.403 0.000 0.633 147 A CB -1.296 18.098 19.000 0.656 0.000 0.819 147 A HN 0.410 nan 8.150 nan 0.000 0.448 148 A N -0.768 122.243 122.820 0.318 0.000 1.908 148 A HA -0.246 4.591 4.320 0.862 0.000 0.218 148 A C 2.109 179.790 177.584 0.160 0.000 1.181 148 A CA 1.804 53.979 52.037 0.230 0.000 0.627 148 A CB -0.610 18.285 19.000 -0.176 0.000 0.818 148 A HN 0.683 nan 8.150 nan 0.000 0.445 149 Q N -0.689 119.008 119.800 -0.172 0.000 2.124 149 Q HA -0.116 4.741 4.340 0.862 0.000 0.202 149 Q C 1.941 177.873 176.000 -0.113 0.000 0.977 149 Q CA 1.247 56.791 55.803 -0.432 0.000 0.850 149 Q CB -0.270 27.860 28.738 -1.012 0.000 0.901 149 Q HN 0.603 nan 8.270 nan 0.000 0.429 150 I N 0.094 120.603 120.570 -0.102 0.000 2.226 150 I HA -0.202 4.485 4.170 0.862 0.000 0.245 150 I C 2.276 178.271 176.117 -0.204 0.000 1.100 150 I CA 1.069 62.218 61.300 -0.252 0.000 1.374 150 I CB -1.222 36.588 38.000 -0.317 0.000 1.057 150 I HN 0.055 nan 8.210 nan 0.000 0.413 151 V N 0.998 120.976 119.914 0.106 0.000 2.332 151 V HA -0.255 4.383 4.120 0.862 0.000 0.248 151 V C 2.632 178.869 176.094 0.239 0.000 1.055 151 V CA 1.512 63.972 62.300 0.268 0.000 1.038 151 V CB -0.592 31.329 31.823 0.163 0.000 0.651 151 V HN 0.319 nan 8.190 nan 0.000 0.450 152 L N -0.385 121.009 121.223 0.285 0.000 2.093 152 L HA -0.156 4.701 4.340 0.862 0.000 0.208 152 L C 2.607 179.697 176.870 0.367 0.000 1.085 152 L CA 1.897 56.991 54.840 0.423 0.000 0.755 152 L CB -0.866 41.610 42.059 0.695 0.000 0.904 152 L HN 0.360 nan 8.230 nan 0.000 0.435 153 T N -0.627 114.110 114.554 0.305 0.000 2.777 153 T HA -0.103 4.764 4.350 0.862 0.000 0.266 153 T C 1.676 176.389 174.700 0.022 0.000 1.040 153 T CA 1.004 63.136 62.100 0.053 0.000 1.141 153 T CB -0.205 68.770 68.868 0.179 0.000 0.868 153 T HN 0.052 nan 8.240 nan 0.000 0.444 154 F N 1.684 121.500 119.950 -0.223 0.000 2.186 154 F HA 0.068 5.125 4.527 0.884 0.000 0.299 154 F C 2.457 177.982 175.800 -0.459 0.000 1.090 154 F CA 0.226 57.865 58.000 -0.601 0.000 1.307 154 F CB -0.976 37.486 39.000 -0.897 0.000 1.019 154 F HN 0.295 nan 8.300 nan 0.000 0.489 155 E N -0.495 119.790 120.200 0.142 0.000 2.038 155 E HA -0.309 4.558 4.350 0.862 0.000 0.195 155 E C 2.323 178.947 176.600 0.041 0.000 1.000 155 E CA 1.549 58.046 56.400 0.163 0.000 0.803 155 E CB -0.559 29.247 29.700 0.177 0.000 0.750 155 E HN 0.401 nan 8.360 nan 0.000 0.448 156 Y N 1.285 121.473 120.300 -0.187 0.000 2.070 156 Y HA -0.252 4.835 4.550 0.895 0.000 0.280 156 Y C 2.097 177.813 175.900 -0.306 0.000 1.148 156 Y CA 2.040 59.937 58.100 -0.338 0.000 1.125 156 Y CB -0.484 37.417 38.460 -0.931 0.000 0.975 156 Y HN 0.038 nan 8.280 nan 0.000 0.492 157 L N -0.704 120.364 121.223 -0.258 0.000 2.012 157 L HA -0.311 4.547 4.340 0.862 0.000 0.210 157 L C 2.511 179.236 176.870 -0.242 0.000 1.073 157 L CA 1.697 56.364 54.840 -0.287 0.000 0.748 157 L CB -0.849 41.162 42.059 -0.081 0.000 0.891 157 L HN 0.356 nan 8.230 nan 0.000 0.431 158 H N -0.762 118.189 119.070 -0.199 0.000 2.462 158 H HA -0.070 5.010 4.556 0.874 0.000 0.292 158 H C 2.583 177.797 175.328 -0.190 0.000 1.049 158 H CA 1.247 57.191 56.048 -0.172 0.000 1.334 158 H CB -0.386 29.343 29.762 -0.056 0.000 1.404 158 H HN 0.402 nan 8.280 nan 0.000 0.544 159 S N 0.398 116.038 115.700 -0.101 0.000 2.423 159 S HA -0.052 4.936 4.470 0.862 0.000 0.231 159 S C 1.787 176.216 174.600 -0.286 0.000 1.014 159 S CA 0.577 58.680 58.200 -0.162 0.000 0.965 159 S CB -0.518 62.583 63.200 -0.165 0.000 0.785 159 S HN 0.330 nan 8.310 nan 0.000 0.495 160 L N 1.398 122.343 121.223 -0.463 0.000 2.612 160 L HA 0.214 5.071 4.340 0.862 0.000 0.230 160 L C -0.142 176.429 176.870 -0.500 0.000 1.140 160 L CA 0.062 54.512 54.840 -0.650 0.000 0.896 160 L CB -0.620 40.701 42.059 -1.230 0.000 1.065 160 L HN 0.180 nan 8.230 nan 0.000 0.447 161 D N 0.127 120.343 120.400 -0.306 0.000 2.981 161 D HA -0.169 4.989 4.640 0.862 0.000 0.223 161 D C -0.102 176.069 176.300 -0.215 0.000 1.151 161 D CA 0.750 54.614 54.000 -0.227 0.000 0.827 161 D CB -1.400 39.275 40.800 -0.209 0.000 1.101 161 D HN 0.306 nan 8.370 nan 0.000 0.426 162 L N 0.886 121.987 121.223 -0.203 0.000 2.295 162 L HA 0.522 5.379 4.340 0.862 0.000 0.285 162 L C 0.872 177.743 176.870 0.001 0.000 1.035 162 L CA -0.714 54.063 54.840 -0.105 0.000 0.806 162 L CB 1.514 43.503 42.059 -0.115 0.000 1.214 162 L HN -0.121 nan 8.230 nan 0.000 0.426 163 I N 1.846 122.404 120.570 -0.020 0.000 2.437 163 I HA 0.132 4.819 4.170 0.862 0.000 0.298 163 I C 0.122 176.249 176.117 0.016 0.000 0.984 163 I CA -0.491 60.786 61.300 -0.038 0.000 1.214 163 I CB 1.788 39.740 38.000 -0.080 0.000 1.365 163 I HN 0.615 nan 8.210 nan 0.000 0.469 164 Y N 5.379 125.570 120.300 -0.181 0.000 2.239 164 Y HA 0.147 5.237 4.550 0.900 0.000 0.293 164 Y C 1.332 177.153 175.900 -0.132 0.000 1.126 164 Y CA 0.659 58.633 58.100 -0.210 0.000 1.128 164 Y CB 0.298 38.601 38.460 -0.261 0.000 1.066 164 Y HN 0.563 nan 8.280 nan 0.000 0.516 165 R N 0.049 120.344 120.500 -0.342 0.000 3.919 165 R HA -0.206 4.651 4.340 0.862 0.000 0.412 165 R C -0.815 175.288 176.300 -0.328 0.000 1.102 165 R CA 1.041 56.973 56.100 -0.281 0.000 1.082 165 R CB -2.196 27.999 30.300 -0.176 0.000 1.671 165 R HN 0.437 nan 8.270 nan 0.000 0.540 166 D N 0.184 120.221 120.400 -0.604 0.000 3.118 166 D HA 0.136 5.293 4.640 0.862 0.000 0.352 166 D C -0.924 175.351 176.300 -0.043 0.000 1.498 166 D CA -0.443 53.379 54.000 -0.297 0.000 0.759 166 D CB 0.385 41.038 40.800 -0.244 0.000 1.251 166 D HN 0.052 nan 8.370 nan 0.000 0.504 167 L N 2.260 123.623 121.223 0.233 0.000 2.513 167 L HA 0.301 5.158 4.340 0.862 0.000 0.272 167 L C -0.036 176.703 176.870 -0.218 0.000 1.187 167 L CA 0.994 56.012 54.840 0.297 0.000 0.895 167 L CB -0.153 42.176 42.059 0.451 0.000 1.147 167 L HN 0.270 nan 8.230 nan 0.000 0.483 168 K N 2.717 122.965 120.400 -0.252 0.000 2.660 168 K HA 0.362 5.200 4.320 0.862 0.000 0.285 168 K C -2.874 173.662 176.600 -0.107 0.000 0.997 168 K CA -1.327 54.633 56.287 -0.545 0.000 0.861 168 K CB 0.509 32.644 32.500 -0.608 0.000 1.469 168 K HN 0.048 nan 8.250 nan 0.000 0.395 169 P HA -0.145 nan 4.420 nan 0.000 0.216 169 P C 0.429 177.835 177.300 0.177 0.000 1.150 169 P CA 1.360 64.550 63.100 0.149 0.000 0.837 169 P CB 0.155 32.012 31.700 0.260 0.000 0.786 170 E N -0.752 119.525 120.200 0.130 0.000 2.171 170 E HA -0.176 4.691 4.350 0.862 0.000 0.197 170 E C 1.358 178.012 176.600 0.090 0.000 0.997 170 E CA 1.102 57.529 56.400 0.045 0.000 0.810 170 E CB -0.718 28.914 29.700 -0.112 0.000 0.738 170 E HN 0.261 nan 8.360 nan 0.000 0.467 171 N N -0.430 118.321 118.700 0.085 0.000 2.336 171 N HA 0.076 5.333 4.740 0.862 0.000 0.189 171 N C -0.500 175.086 175.510 0.127 0.000 1.113 171 N CA 0.257 53.376 53.050 0.116 0.000 0.858 171 N CB 0.414 38.988 38.487 0.144 0.000 0.970 171 N HN 0.124 nan 8.380 nan 0.000 0.471 172 L N 1.251 122.538 121.223 0.107 0.000 2.264 172 L HA 0.399 5.256 4.340 0.862 0.000 0.287 172 L C -0.285 176.650 176.870 0.107 0.000 1.039 172 L CA -0.354 54.533 54.840 0.078 0.000 0.829 172 L CB 0.798 42.861 42.059 0.008 0.000 1.211 172 L HN -0.167 nan 8.230 nan 0.000 0.427 173 M N 4.406 124.088 119.600 0.136 0.000 2.264 173 M HA 0.447 5.444 4.480 0.862 0.000 0.352 173 M C -0.150 176.227 176.300 0.128 0.000 1.173 173 M CA -0.616 54.788 55.300 0.172 0.000 1.075 173 M CB 1.991 34.722 32.600 0.218 0.000 1.621 173 M HN 0.321 nan 8.290 nan 0.000 0.457 174 I N 2.940 123.583 120.570 0.121 0.000 2.365 174 I HA 0.167 4.854 4.170 0.862 0.000 0.291 174 I C 0.376 176.536 176.117 0.071 0.000 1.004 174 I CA -0.585 60.768 61.300 0.088 0.000 1.311 174 I CB 0.840 38.873 38.000 0.055 0.000 1.401 174 I HN 0.612 nan 8.210 nan 0.000 0.491 175 D N 4.879 125.333 120.400 0.090 0.000 2.478 175 D HA 0.035 5.193 4.640 0.862 0.000 0.274 175 D C 0.697 177.011 176.300 0.023 0.000 1.234 175 D CA -0.312 53.720 54.000 0.053 0.000 1.069 175 D CB 0.573 41.428 40.800 0.092 0.000 1.113 175 D HN 0.377 nan 8.370 nan 0.000 0.571 176 Q N -1.133 118.677 119.800 0.016 0.000 2.230 176 Q HA -0.093 4.764 4.340 0.862 0.000 0.202 176 Q C 1.771 177.780 176.000 0.015 0.000 0.963 176 Q CA 1.616 57.426 55.803 0.010 0.000 0.866 176 Q CB -0.159 28.606 28.738 0.045 0.000 0.931 176 Q HN 0.586 nan 8.270 nan 0.000 0.452 177 Q N -1.444 118.399 119.800 0.071 0.000 2.444 177 Q HA 0.146 5.003 4.340 0.862 0.000 0.206 177 Q C 0.451 176.552 176.000 0.168 0.000 0.948 177 Q CA 0.451 56.329 55.803 0.125 0.000 0.946 177 Q CB 0.297 29.149 28.738 0.190 0.000 1.027 177 Q HN 0.589 nan 8.270 nan 0.000 0.513 178 G N -0.044 108.808 108.800 0.088 0.000 2.143 178 G HA2 -0.295 4.183 3.960 0.862 0.000 0.249 178 G HA3 -0.295 4.183 3.960 0.862 0.000 0.249 178 G C -0.247 174.821 174.900 0.280 0.000 0.981 178 G CA -0.006 45.126 45.100 0.053 0.000 0.665 178 G HN 0.272 nan 8.290 nan 0.000 0.528 179 Y N -0.462 119.972 120.300 0.223 0.000 2.344 179 Y HA 0.708 5.728 4.550 0.783 0.000 0.330 179 Y C 1.379 177.366 175.900 0.145 0.000 1.330 179 Y CA -0.670 57.562 58.100 0.220 0.000 1.479 179 Y CB 0.624 39.207 38.460 0.205 0.000 1.428 179 Y HN 0.114 nan 8.280 nan 0.000 0.544 180 I N 1.887 122.581 120.570 0.207 0.000 2.460 180 I HA 0.280 4.967 4.170 0.862 0.000 0.298 180 I C -0.750 175.497 176.117 0.217 0.000 0.989 180 I CA -1.106 60.261 61.300 0.111 0.000 1.173 180 I CB 1.307 39.286 38.000 -0.036 0.000 1.338 180 I HN 0.286 nan 8.210 nan 0.000 0.456 181 K N 5.561 126.068 120.400 0.178 0.000 2.274 181 K HA 0.409 5.246 4.320 0.862 0.000 0.262 181 K C -0.838 175.863 176.600 0.168 0.000 0.961 181 K CA -0.726 55.681 56.287 0.199 0.000 0.833 181 K CB 2.122 34.726 32.500 0.174 0.000 1.102 181 K HN 0.264 nan 8.250 nan 0.000 0.436 182 V N 3.440 123.462 119.914 0.180 0.000 2.521 182 V HA 0.116 4.754 4.120 0.862 0.000 0.286 182 V C 0.838 177.118 176.094 0.310 0.000 1.034 182 V CA 0.053 62.435 62.300 0.135 0.000 1.045 182 V CB 0.403 32.212 31.823 -0.022 0.000 0.974 182 V HN 0.957 nan 8.190 nan 0.000 0.480 183 T N 0.709 115.433 114.554 0.283 0.000 2.887 183 T HA 0.595 5.462 4.350 0.862 0.000 0.292 183 T C -0.591 174.309 174.700 0.332 0.000 1.087 183 T CA -0.601 61.705 62.100 0.343 0.000 1.009 183 T CB 1.852 70.838 68.868 0.197 0.000 1.203 183 T HN 0.684 nan 8.240 nan 0.000 0.518 184 D N -0.070 120.493 120.400 0.271 0.000 4.465 184 D HA -0.156 5.001 4.640 0.862 0.000 0.244 184 D C -0.986 175.452 176.300 0.229 0.000 1.062 184 D CA 0.177 54.237 54.000 0.100 0.000 1.227 184 D CB -1.087 39.668 40.800 -0.075 0.000 0.829 184 D HN 0.544 nan 8.370 nan 0.000 0.402 185 F N 1.155 121.118 119.950 0.022 0.000 2.750 185 F HA 0.374 5.397 4.527 0.827 0.000 0.297 185 F C 2.181 177.940 175.800 -0.068 0.000 1.138 185 F CA 0.161 58.212 58.000 0.085 0.000 1.346 185 F CB 0.574 39.674 39.000 0.167 0.000 0.965 185 F HN 0.389 nan 8.300 nan 0.000 0.514 186 G N -0.297 108.430 108.800 -0.123 0.000 2.499 186 G HA2 -0.273 4.205 3.960 0.862 0.000 0.221 186 G HA3 -0.273 4.205 3.960 0.862 0.000 0.221 186 G C 1.145 175.724 174.900 -0.535 0.000 1.109 186 G CA 0.960 45.848 45.100 -0.353 0.000 0.749 186 G HN 0.318 nan 8.290 nan 0.000 0.568 187 F N 0.679 120.526 119.950 -0.172 0.000 2.682 187 F HA 0.584 5.627 4.527 0.860 0.000 0.308 187 F C 1.446 177.107 175.800 -0.233 0.000 1.093 187 F CA -1.228 56.571 58.000 -0.336 0.000 1.244 187 F CB -0.090 38.708 39.000 -0.337 0.000 1.052 187 F HN 0.148 nan 8.300 nan 0.000 0.573 188 A N 1.528 124.369 122.820 0.035 0.000 2.498 188 A HA 0.388 5.226 4.320 0.862 0.000 0.239 188 A C 0.321 178.000 177.584 0.159 0.000 1.068 188 A CA 0.147 52.258 52.037 0.123 0.000 0.766 188 A CB 0.178 19.392 19.000 0.355 0.000 1.003 188 A HN 0.304 nan 8.150 nan 0.000 0.497 189 K N 1.329 121.808 120.400 0.131 0.000 2.525 189 K HA 0.385 5.223 4.320 0.862 0.000 0.254 189 K C -0.785 175.863 176.600 0.080 0.000 0.934 189 K CA -0.635 55.736 56.287 0.141 0.000 0.802 189 K CB 1.574 34.142 32.500 0.112 0.000 1.295 189 K HN 0.753 nan 8.250 nan 0.000 0.433 190 R N 3.248 123.804 120.500 0.093 0.000 2.220 190 R HA 0.286 5.144 4.340 0.862 0.000 0.340 190 R C -0.987 175.310 176.300 -0.005 0.000 1.076 190 R CA -0.378 55.691 56.100 -0.051 0.000 0.920 190 R CB 0.370 30.498 30.300 -0.285 0.000 1.062 190 R HN 0.381 nan 8.270 nan 0.000 0.469 191 V N 1.537 121.416 119.914 -0.058 0.000 2.668 191 V HA 0.347 4.984 4.120 0.862 0.000 0.304 191 V C 0.253 176.292 176.094 -0.093 0.000 1.071 191 V CA -0.988 61.278 62.300 -0.057 0.000 0.894 191 V CB 1.992 33.761 31.823 -0.090 0.000 1.008 191 V HN 0.727 nan 8.190 nan 0.000 0.425 192 K N 2.483 122.842 120.400 -0.068 0.000 2.262 192 K HA 0.301 5.138 4.320 0.862 0.000 0.200 192 K C 1.301 177.850 176.600 -0.084 0.000 1.049 192 K CA 0.986 57.228 56.287 -0.074 0.000 0.979 192 K CB 0.586 33.058 32.500 -0.047 0.000 0.773 192 K HN 0.946 nan 8.250 nan 0.000 0.474 193 G N 0.464 109.211 108.800 -0.089 0.000 3.227 193 G HA2 0.252 4.729 3.960 0.862 0.000 0.171 193 G HA3 0.252 4.729 3.960 0.862 0.000 0.171 193 G C -0.378 174.383 174.900 -0.232 0.000 1.463 193 G CA -0.394 44.634 45.100 -0.120 0.000 1.016 193 G HN 0.017 nan 8.290 nan 0.000 0.594 194 R N -1.090 119.200 120.500 -0.350 0.000 2.596 194 R HA 0.626 5.483 4.340 0.862 0.000 0.267 194 R C -0.730 174.979 176.300 -0.983 0.000 1.026 194 R CA -0.252 55.445 56.100 -0.672 0.000 1.087 194 R CB 1.602 31.428 30.300 -0.790 0.000 1.132 194 R HN 0.446 nan 8.270 nan 0.000 0.531 195 T N -0.155 113.642 114.554 -1.261 0.000 2.865 195 T HA 0.551 5.419 4.350 0.862 0.000 0.294 195 T C -1.368 172.506 174.700 -1.376 0.000 1.119 195 T CA -0.619 60.825 62.100 -1.093 0.000 1.007 195 T CB 0.910 69.455 68.868 -0.537 0.000 1.225 195 T HN 0.427 nan 8.240 nan 0.000 0.515 199 C N 1.513 120.643 119.300 -0.284 0.000 3.321 199 C HA 1.039 6.016 4.460 0.862 0.000 0.329 199 C C 0.430 175.108 174.990 -0.521 0.000 1.394 199 C CA 0.336 58.992 59.018 -0.604 0.000 1.291 199 C CB 1.163 28.239 27.740 -1.107 0.000 1.606 199 C HN 1.848 nan 8.230 nan 0.000 0.463 200 G N 0.707 109.177 108.800 -0.549 0.000 2.297 200 G HA2 0.425 4.902 3.960 0.862 0.000 0.209 200 G HA3 0.425 4.902 3.960 0.862 0.000 0.209 200 G C -0.834 174.071 174.900 0.009 0.000 1.267 200 G CA 0.015 45.007 45.100 -0.180 0.000 1.127 200 G HN 1.522 nan 8.290 nan 0.000 0.498 201 T N 2.352 116.968 114.554 0.104 0.000 2.881 201 T HA 0.617 5.485 4.350 0.862 0.000 0.290 201 T C -1.613 173.242 174.700 0.258 0.000 1.000 201 T CA -0.532 61.677 62.100 0.181 0.000 0.978 201 T CB 2.621 71.596 68.868 0.178 0.000 0.997 201 T HN 0.285 nan 8.240 nan 0.000 0.443 202 P HA -0.143 nan 4.420 nan 0.000 0.215 202 P C 1.203 178.688 177.300 0.308 0.000 1.163 202 P CA 1.222 64.519 63.100 0.329 0.000 0.894 202 P CB 0.272 32.067 31.700 0.158 0.000 0.791 203 E N -2.134 118.237 120.200 0.285 0.000 2.219 203 E HA -0.189 4.678 4.350 0.862 0.000 0.198 203 E C 1.367 178.053 176.600 0.143 0.000 0.998 203 E CA 1.194 57.735 56.400 0.235 0.000 0.818 203 E CB -0.725 29.122 29.700 0.244 0.000 0.741 203 E HN 0.461 nan 8.360 nan 0.000 0.477 204 Y N -0.507 119.953 120.300 0.266 0.000 2.458 204 Y HA 0.227 5.298 4.550 0.867 0.000 0.256 204 Y C 0.194 176.255 175.900 0.268 0.000 1.159 204 Y CA -0.271 58.008 58.100 0.299 0.000 1.261 204 Y CB 0.361 38.960 38.460 0.232 0.000 1.119 204 Y HN -0.116 nan 8.280 nan 0.000 0.524 205 L N 0.961 122.318 121.223 0.223 0.000 2.410 205 L HA 0.320 5.178 4.340 0.862 0.000 0.273 205 L C 0.749 177.431 176.870 -0.312 0.000 1.144 205 L CA -0.674 54.142 54.840 -0.039 0.000 0.863 205 L CB 0.398 42.390 42.059 -0.112 0.000 1.140 205 L HN 0.076 nan 8.230 nan 0.000 0.463 206 A N 5.708 128.141 122.820 -0.643 0.000 2.425 206 A HA 0.307 5.144 4.320 0.862 0.000 0.242 206 A C -1.480 175.532 177.584 -0.953 0.000 1.077 206 A CA -1.068 50.155 52.037 -1.356 0.000 0.781 206 A CB -0.018 18.441 19.000 -0.902 0.000 1.020 206 A HN 0.623 nan 8.150 nan 0.000 0.494 207 P HA -0.142 nan 4.420 nan 0.000 0.218 207 P C 0.725 177.779 177.300 -0.411 0.000 1.148 207 P CA 1.489 64.225 63.100 -0.607 0.000 0.822 207 P CB 0.118 31.499 31.700 -0.531 0.000 0.784 208 E N -0.412 119.557 120.200 -0.385 0.000 2.118 208 E HA -0.150 4.717 4.350 0.862 0.000 0.195 208 E C 2.019 178.483 176.600 -0.227 0.000 0.992 208 E CA 0.997 57.257 56.400 -0.233 0.000 0.804 208 E CB -1.070 28.534 29.700 -0.161 0.000 0.741 208 E HN 0.292 nan 8.360 nan 0.000 0.458 209 I N 0.363 120.698 120.570 -0.391 0.000 2.163 209 I HA -0.235 4.453 4.170 0.862 0.000 0.240 209 I C 2.211 178.153 176.117 -0.293 0.000 1.081 209 I CA 1.031 62.095 61.300 -0.393 0.000 1.353 209 I CB -0.308 37.337 38.000 -0.592 0.000 1.054 209 I HN 0.057 nan 8.210 nan 0.000 0.407 210 I N 0.659 121.006 120.570 -0.372 0.000 2.194 210 I HA -0.300 4.387 4.170 0.862 0.000 0.246 210 I C 2.116 178.081 176.117 -0.253 0.000 1.093 210 I CA 1.576 62.636 61.300 -0.401 0.000 1.355 210 I CB -0.232 37.506 38.000 -0.437 0.000 1.046 210 I HN 0.216 nan 8.210 nan 0.000 0.413 211 L N -0.041 121.065 121.223 -0.195 0.000 2.599 211 L HA 0.064 4.922 4.340 0.862 0.000 0.230 211 L C 0.800 177.633 176.870 -0.062 0.000 1.141 211 L CA 0.024 54.792 54.840 -0.119 0.000 0.877 211 L CB -0.222 41.771 42.059 -0.111 0.000 1.009 211 L HN 0.181 nan 8.230 nan 0.000 0.447 212 S N 0.078 115.749 115.700 -0.047 0.000 3.749 212 S HA -0.170 4.817 4.470 0.862 0.000 0.348 212 S C 0.272 174.930 174.600 0.096 0.000 1.045 212 S CA 0.810 59.031 58.200 0.034 0.000 1.051 212 S CB -1.211 62.002 63.200 0.022 0.000 0.898 212 S HN 0.460 nan 8.310 nan 0.000 0.472 213 K N 0.739 121.186 120.400 0.078 0.000 2.087 213 K HA 0.535 5.373 4.320 0.862 0.000 0.255 213 K C 0.989 177.638 176.600 0.083 0.000 0.988 213 K CA -0.160 56.184 56.287 0.096 0.000 0.915 213 K CB 0.676 33.191 32.500 0.025 0.000 1.043 213 K HN 0.266 nan 8.250 nan 0.000 0.457 214 G N 1.321 110.091 108.800 -0.049 0.000 2.406 214 G HA2 0.266 4.743 3.960 0.862 0.000 0.251 214 G HA3 0.266 4.743 3.960 0.862 0.000 0.251 214 G C -0.831 173.799 174.900 -0.450 0.000 1.271 214 G CA 0.005 44.664 45.100 -0.736 0.000 0.859 214 G HN 0.604 nan 8.290 nan 0.000 0.540 215 Y N 0.515 120.506 120.300 -0.516 0.000 2.705 215 Y HA 0.777 5.844 4.550 0.861 0.000 0.332 215 Y C -0.202 175.502 175.900 -0.327 0.000 1.157 215 Y CA -1.456 56.446 58.100 -0.330 0.000 1.091 215 Y CB 1.453 39.758 38.460 -0.260 0.000 1.301 215 Y HN 0.640 nan 8.280 nan 0.000 0.488 216 N N -1.111 117.602 118.700 0.022 0.000 3.439 216 N HA 0.301 5.559 4.740 0.862 0.000 0.343 216 N C -0.345 175.138 175.510 -0.044 0.000 1.597 216 N CA -0.958 52.038 53.050 -0.089 0.000 0.733 216 N CB 0.665 39.070 38.487 -0.137 0.000 1.973 216 N HN 0.626 nan 8.380 nan 0.000 0.646 217 K N -0.595 119.684 120.400 -0.201 0.000 2.360 217 K HA 0.010 4.847 4.320 0.862 0.000 0.201 217 K C 1.583 178.042 176.600 -0.236 0.000 1.046 217 K CA 1.230 57.259 56.287 -0.430 0.000 0.940 217 K CB -0.469 31.491 32.500 -0.899 0.000 0.748 217 K HN 0.553 nan 8.250 nan 0.000 0.465 218 A N 1.385 124.218 122.820 0.021 0.000 2.032 218 A HA -0.162 4.675 4.320 0.862 0.000 0.221 218 A C 2.342 180.044 177.584 0.197 0.000 1.165 218 A CA 1.812 53.990 52.037 0.235 0.000 0.645 218 A CB -0.871 18.243 19.000 0.190 0.000 0.807 218 A HN 0.247 nan 8.150 nan 0.000 0.453 219 V N -2.054 117.881 119.914 0.034 0.000 2.490 219 V HA -0.223 4.415 4.120 0.862 0.000 0.250 219 V C 1.766 177.899 176.094 0.066 0.000 1.061 219 V CA 2.427 64.718 62.300 -0.015 0.000 1.064 219 V CB -0.839 30.828 31.823 -0.261 0.000 0.670 219 V HN 0.388 nan 8.190 nan 0.000 0.461 220 D N -0.013 120.322 120.400 -0.109 0.000 2.117 220 D HA -0.135 5.022 4.640 0.862 0.000 0.197 220 D C 1.833 178.152 176.300 0.032 0.000 0.987 220 D CA 1.929 55.768 54.000 -0.269 0.000 0.829 220 D CB -0.355 39.885 40.800 -0.934 0.000 0.961 220 D HN 0.741 nan 8.370 nan 0.000 0.460 221 W N 0.540 122.026 121.300 0.310 0.000 2.388 221 W HA -0.085 5.092 4.660 0.862 0.000 0.294 221 W C 2.422 179.157 176.519 0.359 0.000 1.212 221 W CA -0.186 57.383 57.345 0.373 0.000 1.271 221 W CB -0.529 29.116 29.460 0.308 0.000 1.126 221 W HN 0.064 nan 8.180 nan 0.000 0.535 222 W N 1.638 123.159 121.300 0.368 0.000 2.318 222 W HA -0.309 4.867 4.660 0.860 0.000 0.313 222 W C 2.078 178.760 176.519 0.272 0.000 1.221 222 W CA 2.761 60.260 57.345 0.255 0.000 1.266 222 W CB -0.961 28.586 29.460 0.144 0.000 1.150 222 W HN -0.070 nan 8.180 nan 0.000 0.496 223 A N 0.798 123.966 122.820 0.580 0.000 1.972 223 A HA -0.217 4.620 4.320 0.862 0.000 0.219 223 A C 1.964 179.839 177.584 0.486 0.000 1.169 223 A CA 1.754 54.131 52.037 0.566 0.000 0.635 223 A CB -1.143 18.194 19.000 0.562 0.000 0.810 223 A HN 0.355 nan 8.150 nan 0.000 0.446 224 L N 0.209 121.717 121.223 0.475 0.000 2.083 224 L HA -0.054 4.803 4.340 0.862 0.000 0.209 224 L C 2.354 179.383 176.870 0.266 0.000 1.083 224 L CA 2.205 57.288 54.840 0.406 0.000 0.752 224 L CB -1.088 41.292 42.059 0.534 0.000 0.899 224 L HN 0.302 nan 8.230 nan 0.000 0.433 225 G N -1.091 107.803 108.800 0.157 0.000 2.446 225 G HA2 -0.216 4.261 3.960 0.862 0.000 0.217 225 G HA3 -0.216 4.261 3.960 0.862 0.000 0.217 225 G C 1.517 176.397 174.900 -0.033 0.000 1.168 225 G CA 1.184 46.271 45.100 -0.021 0.000 0.771 225 G HN 0.342 nan 8.290 nan 0.000 0.551 226 V N 0.760 120.625 119.914 -0.082 0.000 2.343 226 V HA -0.149 4.488 4.120 0.862 0.000 0.247 226 V C 2.677 178.832 176.094 0.101 0.000 1.051 226 V CA 1.688 63.909 62.300 -0.131 0.000 1.036 226 V CB -0.578 30.993 31.823 -0.420 0.000 0.654 226 V HN 0.342 nan 8.190 nan 0.000 0.451 227 L N -0.130 121.302 121.223 0.349 0.000 2.027 227 L HA -0.101 4.757 4.340 0.862 0.000 0.206 227 L C 2.215 179.233 176.870 0.247 0.000 1.074 227 L CA 1.851 56.941 54.840 0.416 0.000 0.745 227 L CB -0.394 41.901 42.059 0.392 0.000 0.898 227 L HN 0.194 nan 8.230 nan 0.000 0.433 228 I N -1.645 119.029 120.570 0.173 0.000 2.226 228 I HA -0.339 4.348 4.170 0.862 0.000 0.245 228 I C 2.379 178.498 176.117 0.004 0.000 1.100 228 I CA 1.610 62.941 61.300 0.051 0.000 1.374 228 I CB -0.535 37.395 38.000 -0.117 0.000 1.057 228 I HN 0.341 nan 8.210 nan 0.000 0.413 229 Y N 1.702 121.970 120.300 -0.053 0.000 2.097 229 Y HA -0.344 4.722 4.550 0.859 0.000 0.282 229 Y C 2.635 178.565 175.900 0.050 0.000 1.152 229 Y CA 2.267 60.398 58.100 0.052 0.000 1.136 229 Y CB -0.358 38.133 38.460 0.051 0.000 0.975 229 Y HN 0.181 nan 8.280 nan 0.000 0.498 230 E N -0.493 119.898 120.200 0.318 0.000 2.110 230 E HA -0.232 4.635 4.350 0.862 0.000 0.193 230 E C 2.208 178.800 176.600 -0.014 0.000 0.988 230 E CA 1.443 57.953 56.400 0.183 0.000 0.804 230 E CB -0.210 29.621 29.700 0.217 0.000 0.745 230 E HN 0.557 nan 8.360 nan 0.000 0.458 231 M N -0.055 119.544 119.600 -0.002 0.000 2.117 231 M HA -0.139 4.858 4.480 0.862 0.000 0.262 231 M C 2.356 178.571 176.300 -0.141 0.000 1.065 231 M CA 1.606 56.834 55.300 -0.121 0.000 1.114 231 M CB -0.058 32.622 32.600 0.133 0.000 1.361 231 M HN 0.213 nan 8.290 nan 0.000 0.408 232 A N -0.524 122.245 122.820 -0.085 0.000 1.975 232 A HA 0.210 5.047 4.320 0.862 0.000 0.215 232 A C 2.175 179.828 177.584 0.114 0.000 1.170 232 A CA 1.382 53.367 52.037 -0.086 0.000 0.656 232 A CB -0.459 18.262 19.000 -0.465 0.000 0.821 232 A HN 0.469 nan 8.150 nan 0.000 0.449 233 A N -2.236 120.582 122.820 -0.003 0.000 1.997 233 A HA 0.432 5.269 4.320 0.862 0.000 0.212 233 A C 1.910 179.222 177.584 -0.453 0.000 1.178 233 A CA 1.372 53.250 52.037 -0.265 0.000 0.698 233 A CB -0.437 18.002 19.000 -0.935 0.000 0.842 233 A HN 1.740 nan 8.150 nan 0.000 0.458 234 G N -2.451 106.136 108.800 -0.354 0.000 2.194 234 G HA2 -0.219 4.258 3.960 0.862 0.000 0.236 234 G HA3 -0.219 4.258 3.960 0.862 0.000 0.236 234 G C 0.072 174.894 174.900 -0.129 0.000 0.987 234 G CA 0.565 45.515 45.100 -0.251 0.000 0.635 234 G HN 1.486 nan 8.290 nan 0.000 0.520 235 Y N -1.716 118.587 120.300 0.005 0.000 2.615 235 Y HA 0.824 5.893 4.550 0.864 0.000 0.341 235 Y C -2.915 173.091 175.900 0.176 0.000 1.089 235 Y CA -3.235 54.852 58.100 -0.022 0.000 1.049 235 Y CB 0.492 38.849 38.460 -0.172 0.000 1.296 235 Y HN 0.054 nan 8.280 nan 0.000 0.470 236 P HA 0.214 nan 4.420 nan 0.000 0.276 236 P C -2.184 175.137 177.300 0.035 0.000 1.244 236 P CA -1.832 61.390 63.100 0.203 0.000 0.801 236 P CB 0.984 32.768 31.700 0.140 0.000 1.006 237 P HA -0.063 nan 4.420 nan 0.000 0.220 237 P C -0.356 176.272 177.300 -1.119 0.000 1.148 237 P CA 1.523 63.704 63.100 -1.531 0.000 0.803 237 P CB -0.019 30.478 31.700 -2.004 0.000 0.782 238 F N 0.726 120.591 119.950 -0.141 0.000 2.577 238 F HA 0.427 5.470 4.527 0.860 0.000 0.344 238 F C -0.003 175.827 175.800 0.050 0.000 1.145 238 F CA -1.362 56.587 58.000 -0.086 0.000 0.996 238 F CB 0.853 39.823 39.000 -0.050 0.000 1.248 238 F HN -0.208 nan 8.300 nan 0.000 0.447 239 F N 0.931 120.917 119.950 0.060 0.000 2.620 239 F HA 1.033 6.077 4.527 0.862 0.000 0.320 239 F C -0.657 175.145 175.800 0.003 0.000 1.069 239 F CA -1.368 56.654 58.000 0.036 0.000 0.953 239 F CB 1.557 40.577 39.000 0.033 0.000 1.322 239 F HN 0.631 nan 8.300 nan 0.000 0.479 240 A N 1.238 124.166 122.820 0.180 0.000 2.483 240 A HA 0.436 5.273 4.320 0.862 0.000 0.306 240 A C -0.630 177.027 177.584 0.121 0.000 1.137 240 A CA -0.368 51.707 52.037 0.062 0.000 0.626 240 A CB 0.265 19.231 19.000 -0.057 0.000 1.352 240 A HN 0.682 nan 8.150 nan 0.000 0.508 241 D N 0.038 120.472 120.400 0.057 0.000 2.271 241 D HA 0.115 5.272 4.640 0.862 0.000 0.206 241 D C -0.161 176.150 176.300 0.019 0.000 0.967 241 D CA 1.217 55.247 54.000 0.050 0.000 0.867 241 D CB 0.359 41.179 40.800 0.035 0.000 0.960 241 D HN 0.355 nan 8.370 nan 0.000 0.509 242 Q N -0.722 119.068 119.800 -0.017 0.000 2.397 242 Q HA 0.281 5.138 4.340 0.862 0.000 0.275 242 Q C -1.975 173.948 176.000 -0.128 0.000 1.090 242 Q CA -1.879 53.896 55.803 -0.048 0.000 0.809 242 Q CB 1.988 30.701 28.738 -0.041 0.000 1.362 242 Q HN -0.198 nan 8.270 nan 0.000 0.431 243 P HA -0.172 nan 4.420 nan 0.000 0.216 243 P C 1.386 178.211 177.300 -0.791 0.000 1.150 243 P CA 1.500 64.317 63.100 -0.472 0.000 0.843 243 P CB 0.041 31.561 31.700 -0.301 0.000 0.787 244 I N -2.532 117.822 120.570 -0.360 0.000 2.315 244 I HA -0.237 4.450 4.170 0.862 0.000 0.248 244 I C 1.949 177.969 176.117 -0.160 0.000 1.117 244 I CA 1.526 62.717 61.300 -0.182 0.000 1.404 244 I CB -1.357 36.636 38.000 -0.012 0.000 1.071 244 I HN -0.022 nan 8.210 nan 0.000 0.419 245 Q N 1.648 121.358 119.800 -0.151 0.000 2.084 245 Q HA -0.114 4.744 4.340 0.862 0.000 0.202 245 Q C 2.437 178.360 176.000 -0.128 0.000 0.978 245 Q CA 1.795 57.533 55.803 -0.109 0.000 0.844 245 Q CB -0.263 28.423 28.738 -0.086 0.000 0.898 245 Q HN 0.593 nan 8.270 nan 0.000 0.426 246 I N -0.077 120.372 120.570 -0.202 0.000 2.179 246 I HA -0.292 4.395 4.170 0.862 0.000 0.242 246 I C 1.878 177.927 176.117 -0.113 0.000 1.088 246 I CA 1.223 62.431 61.300 -0.153 0.000 1.357 246 I CB -0.393 37.503 38.000 -0.173 0.000 1.051 246 I HN 0.182 nan 8.210 nan 0.000 0.409 247 Y N 1.373 121.639 120.300 -0.056 0.000 2.224 247 Y HA -0.192 4.874 4.550 0.861 0.000 0.289 247 Y C 2.493 178.316 175.900 -0.129 0.000 1.146 247 Y CA 0.692 58.727 58.100 -0.110 0.000 1.182 247 Y CB -1.170 37.235 38.460 -0.091 0.000 0.983 247 Y HN 0.297 nan 8.280 nan 0.000 0.524 248 E N 0.472 120.692 120.200 0.034 0.000 2.077 248 E HA -0.199 4.668 4.350 0.862 0.000 0.193 248 E C 2.004 178.576 176.600 -0.046 0.000 0.989 248 E CA 1.335 57.728 56.400 -0.012 0.000 0.800 248 E CB -0.257 29.432 29.700 -0.019 0.000 0.746 248 E HN 0.467 nan 8.360 nan 0.000 0.452 249 K N 0.684 121.056 120.400 -0.047 0.000 2.057 249 K HA -0.131 4.706 4.320 0.862 0.000 0.207 249 K C 2.186 178.660 176.600 -0.209 0.000 1.049 249 K CA 1.161 57.438 56.287 -0.017 0.000 0.931 249 K CB -0.165 32.388 32.500 0.088 0.000 0.714 249 K HN 0.092 nan 8.250 nan 0.000 0.440 250 I N 0.777 121.080 120.570 -0.445 0.000 2.179 250 I HA -0.270 4.417 4.170 0.862 0.000 0.242 250 I C 2.368 178.239 176.117 -0.411 0.000 1.088 250 I CA 1.164 61.975 61.300 -0.815 0.000 1.357 250 I CB -0.400 37.293 38.000 -0.511 0.000 1.051 250 I HN 0.051 nan 8.210 nan 0.000 0.409 251 V N -1.621 118.154 119.914 -0.232 0.000 2.453 251 V HA -0.169 4.468 4.120 0.862 0.000 0.247 251 V C 2.589 178.631 176.094 -0.086 0.000 1.048 251 V CA 1.697 63.901 62.300 -0.159 0.000 1.049 251 V CB -0.968 30.782 31.823 -0.122 0.000 0.672 251 V HN 0.530 nan 8.190 nan 0.000 0.457 252 S N 1.628 117.292 115.700 -0.061 0.000 2.359 252 S HA -0.002 4.985 4.470 0.862 0.000 0.223 252 S C 2.111 176.724 174.600 0.021 0.000 1.039 252 S CA 2.756 60.947 58.200 -0.015 0.000 1.042 252 S CB -1.109 62.089 63.200 -0.003 0.000 0.915 252 S HN 2.158 nan 8.310 nan 0.000 0.439 253 G N 0.795 109.620 108.800 0.041 0.000 2.176 253 G HA2 -0.242 4.235 3.960 0.862 0.000 0.253 253 G HA3 -0.242 4.235 3.960 0.862 0.000 0.253 253 G C -0.077 174.976 174.900 0.255 0.000 0.979 253 G CA 0.259 45.458 45.100 0.166 0.000 0.641 253 G HN 0.712 nan 8.290 nan 0.000 0.530 254 K N 0.760 121.257 120.400 0.163 0.000 2.412 254 K HA 0.449 5.287 4.320 0.862 0.000 0.284 254 K C 0.186 176.793 176.600 0.013 0.000 1.046 254 K CA -0.082 56.243 56.287 0.063 0.000 0.999 254 K CB 1.698 34.204 32.500 0.009 0.000 0.941 254 K HN 0.130 nan 8.250 nan 0.000 0.474 255 V N 3.907 123.718 119.914 -0.171 0.000 2.581 255 V HA 0.393 5.030 4.120 0.862 0.000 0.303 255 V C 0.047 175.762 176.094 -0.632 0.000 1.041 255 V CA -1.063 60.939 62.300 -0.497 0.000 0.907 255 V CB 1.600 33.019 31.823 -0.673 0.000 0.994 255 V HN 0.704 nan 8.190 nan 0.000 0.442 256 R N 2.934 123.085 120.500 -0.582 0.000 2.445 256 R HA 0.620 5.477 4.340 0.862 0.000 0.308 256 R C -1.617 174.379 176.300 -0.506 0.000 0.961 256 R CA -0.411 55.405 56.100 -0.472 0.000 0.862 256 R CB 1.659 31.817 30.300 -0.237 0.000 1.144 256 R HN 0.530 nan 8.270 nan 0.000 0.447 257 F N 2.644 122.503 119.950 -0.151 0.000 2.421 257 F HA 0.369 5.412 4.527 0.861 0.000 0.337 257 F C -1.569 173.862 175.800 -0.615 0.000 1.105 257 F CA -2.881 54.840 58.000 -0.466 0.000 1.049 257 F CB 0.459 39.263 39.000 -0.326 0.000 1.139 257 F HN 0.265 nan 8.300 nan 0.000 0.479 258 P HA -0.018 nan 4.420 nan 0.000 0.267 258 P C 0.687 177.674 177.300 -0.522 0.000 1.201 258 P CA 0.184 62.848 63.100 -0.727 0.000 0.775 258 P CB 0.539 31.507 31.700 -1.221 0.000 0.854 259 S N 1.126 116.671 115.700 -0.259 0.000 2.447 259 S HA -0.211 4.776 4.470 0.862 0.000 0.233 259 S C 1.518 176.108 174.600 -0.016 0.000 1.006 259 S CA 1.235 59.380 58.200 -0.090 0.000 0.957 259 S CB -1.306 61.883 63.200 -0.018 0.000 0.773 259 S HN 0.697 nan 8.310 nan 0.000 0.507 260 H N -0.582 118.521 119.070 0.055 0.000 2.546 260 H HA 0.305 5.377 4.556 0.861 0.000 0.277 260 H C -0.047 175.410 175.328 0.216 0.000 1.004 260 H CA -0.208 55.906 56.048 0.111 0.000 1.231 260 H CB -0.765 29.052 29.762 0.093 0.000 1.382 260 H HN 0.305 nan 8.280 nan 0.000 0.580 261 F N 2.961 122.801 119.950 -0.183 0.000 2.538 261 F HA 0.120 5.165 4.527 0.865 0.000 0.371 261 F C 1.034 176.783 175.800 -0.086 0.000 1.087 261 F CA -0.787 57.125 58.000 -0.146 0.000 1.250 261 F CB 0.264 39.095 39.000 -0.282 0.000 1.110 261 F HN 0.305 nan 8.300 nan 0.000 0.570 262 S N 1.707 117.444 115.700 0.062 0.000 2.576 262 S HA 0.044 5.031 4.470 0.862 0.000 0.272 262 S C 1.319 175.913 174.600 -0.010 0.000 1.352 262 S CA -0.251 57.975 58.200 0.043 0.000 1.021 262 S CB 0.866 64.114 63.200 0.080 0.000 0.887 262 S HN 0.578 nan 8.310 nan 0.000 0.542 263 S N 1.306 117.012 115.700 0.010 0.000 2.359 263 S HA -0.136 4.851 4.470 0.862 0.000 0.224 263 S C 1.436 176.026 174.600 -0.018 0.000 1.035 263 S CA 1.643 59.836 58.200 -0.011 0.000 1.018 263 S CB -0.729 62.480 63.200 0.015 0.000 0.876 263 S HN 0.822 nan 8.310 nan 0.000 0.448 264 D N 0.962 121.398 120.400 0.060 0.000 2.144 264 D HA -0.062 5.095 4.640 0.862 0.000 0.199 264 D C 1.877 178.183 176.300 0.009 0.000 0.984 264 D CA 0.516 54.618 54.000 0.171 0.000 0.834 264 D CB -0.451 40.526 40.800 0.294 0.000 0.955 264 D HN 0.209 nan 8.370 nan 0.000 0.465 265 L N 1.418 122.504 121.223 -0.229 0.000 1.994 265 L HA -0.155 4.702 4.340 0.862 0.000 0.208 265 L C 1.919 178.365 176.870 -0.708 0.000 1.071 265 L CA 1.827 56.175 54.840 -0.820 0.000 0.745 265 L CB -0.439 41.097 42.059 -0.872 0.000 0.892 265 L HN -0.144 nan 8.230 nan 0.000 0.431 266 K N -0.581 119.468 120.400 -0.584 0.000 2.063 266 K HA -0.255 4.582 4.320 0.862 0.000 0.208 266 K C 1.903 178.170 176.600 -0.555 0.000 1.048 266 K CA 1.898 57.660 56.287 -0.874 0.000 0.928 266 K CB -0.394 31.681 32.500 -0.708 0.000 0.713 266 K HN 0.478 nan 8.250 nan 0.000 0.442 267 D N 0.675 120.905 120.400 -0.283 0.000 2.097 267 D HA -0.170 4.987 4.640 0.862 0.000 0.195 267 D C 1.860 178.018 176.300 -0.238 0.000 0.989 267 D CA 0.668 54.595 54.000 -0.123 0.000 0.827 267 D CB 0.044 40.903 40.800 0.098 0.000 0.966 267 D HN 0.015 nan 8.370 nan 0.000 0.456 268 L N 0.271 121.213 121.223 -0.469 0.000 2.012 268 L HA -0.104 4.753 4.340 0.862 0.000 0.210 268 L C 2.110 178.699 176.870 -0.469 0.000 1.073 268 L CA 1.606 56.001 54.840 -0.740 0.000 0.748 268 L CB -0.595 40.923 42.059 -0.901 0.000 0.891 268 L HN 0.209 nan 8.230 nan 0.000 0.431 269 L N -0.857 120.111 121.223 -0.424 0.000 2.083 269 L HA -0.202 4.656 4.340 0.862 0.000 0.209 269 L C 2.771 179.586 176.870 -0.091 0.000 1.083 269 L CA 1.252 55.960 54.840 -0.220 0.000 0.752 269 L CB -0.574 41.421 42.059 -0.107 0.000 0.899 269 L HN 0.265 nan 8.230 nan 0.000 0.433 270 R N 0.139 120.586 120.500 -0.088 0.000 2.096 270 R HA -0.148 4.709 4.340 0.862 0.000 0.235 270 R C 1.822 178.054 176.300 -0.112 0.000 1.127 270 R CA 1.730 57.829 56.100 -0.001 0.000 0.968 270 R CB -0.458 29.852 30.300 0.016 0.000 0.861 270 R HN 0.520 nan 8.270 nan 0.000 0.440 271 N N 0.004 118.525 118.700 -0.299 0.000 2.416 271 N HA -0.001 5.256 4.740 0.862 0.000 0.177 271 N C 1.542 176.898 175.510 -0.257 0.000 1.036 271 N CA 0.387 53.146 53.050 -0.485 0.000 0.901 271 N CB 0.206 37.882 38.487 -1.351 0.000 0.976 271 N HN 0.105 nan 8.380 nan 0.000 0.444 272 L N 0.117 121.240 121.223 -0.167 0.000 2.145 272 L HA 0.094 4.951 4.340 0.862 0.000 0.201 272 L C 0.734 177.563 176.870 -0.069 0.000 1.075 272 L CA 0.533 55.370 54.840 -0.005 0.000 0.773 272 L CB -0.064 42.007 42.059 0.020 0.000 0.936 272 L HN 0.122 nan 8.230 nan 0.000 0.451 273 L N 1.402 122.480 121.223 -0.241 0.000 2.821 273 L HA 0.088 4.945 4.340 0.862 0.000 0.239 273 L C 0.015 176.848 176.870 -0.063 0.000 1.391 273 L CA -0.211 54.291 54.840 -0.564 0.000 1.231 273 L CB -0.521 41.250 42.059 -0.480 0.000 1.598 273 L HN 0.205 nan 8.230 nan 0.000 0.428 274 Q N -0.269 119.654 119.800 0.205 0.000 2.347 274 Q HA 0.220 5.077 4.340 0.862 0.000 0.262 274 Q C 0.454 176.706 176.000 0.421 0.000 0.980 274 Q CA -0.276 55.687 55.803 0.267 0.000 0.867 274 Q CB 1.908 30.740 28.738 0.156 0.000 1.242 274 Q HN 0.153 nan 8.270 nan 0.000 0.453 275 V N 2.476 122.596 119.914 0.344 0.000 2.427 275 V HA -0.115 4.522 4.120 0.862 0.000 0.248 275 V C 0.689 176.851 176.094 0.113 0.000 1.051 275 V CA 1.570 63.985 62.300 0.191 0.000 1.048 275 V CB -0.404 31.478 31.823 0.098 0.000 0.666 275 V HN 0.827 nan 8.190 nan 0.000 0.456 276 D N 0.892 121.362 120.400 0.118 0.000 2.346 276 D HA 0.018 5.175 4.640 0.862 0.000 0.267 276 D C 0.834 177.197 176.300 0.106 0.000 1.320 276 D CA -0.071 53.983 54.000 0.089 0.000 0.951 276 D CB 1.135 41.985 40.800 0.083 0.000 1.079 276 D HN -0.031 nan 8.370 nan 0.000 0.509 277 L N 3.540 124.813 121.223 0.083 0.000 2.261 277 L HA -0.149 4.708 4.340 0.862 0.000 0.216 277 L C 2.622 179.544 176.870 0.088 0.000 1.114 277 L CA 1.474 56.368 54.840 0.090 0.000 0.777 277 L CB -1.396 40.697 42.059 0.056 0.000 0.910 277 L HN 0.560 nan 8.230 nan 0.000 0.440 278 T N -4.967 109.632 114.554 0.074 0.000 3.085 278 T HA -0.077 4.790 4.350 0.862 0.000 0.263 278 T C 1.641 176.397 174.700 0.094 0.000 1.127 278 T CA 0.742 62.884 62.100 0.070 0.000 1.103 278 T CB -0.023 68.877 68.868 0.053 0.000 0.921 278 T HN 0.311 nan 8.240 nan 0.000 0.510 279 K N -0.127 120.344 120.400 0.119 0.000 2.391 279 K HA 0.255 5.093 4.320 0.862 0.000 0.197 279 K C 0.937 177.665 176.600 0.214 0.000 1.087 279 K CA -0.427 55.952 56.287 0.153 0.000 1.012 279 K CB 0.606 33.179 32.500 0.122 0.000 0.925 279 K HN 0.145 nan 8.250 nan 0.000 0.547 280 R N 1.706 122.327 120.500 0.203 0.000 2.421 280 R HA 0.042 4.899 4.340 0.862 0.000 0.305 280 R C -0.644 175.841 176.300 0.307 0.000 1.039 280 R CA -0.232 56.016 56.100 0.246 0.000 1.003 280 R CB 0.143 30.603 30.300 0.267 0.000 0.959 280 R HN -0.195 nan 8.270 nan 0.000 0.427 281 F N 2.466 122.433 119.950 0.028 0.000 2.595 281 F HA 0.107 5.150 4.527 0.859 0.000 0.359 281 F C 1.807 177.469 175.800 -0.230 0.000 1.147 281 F CA 1.419 59.374 58.000 -0.075 0.000 1.341 281 F CB 0.825 39.788 39.000 -0.062 0.000 1.104 281 F HN 0.863 nan 8.300 nan 0.000 0.603 282 G N 2.184 110.773 108.800 -0.351 0.000 2.317 282 G HA2 -0.375 4.102 3.960 0.862 0.000 0.227 282 G HA3 -0.375 4.102 3.960 0.862 0.000 0.227 282 G C 1.171 175.899 174.900 -0.286 0.000 1.042 282 G CA 0.458 45.019 45.100 -0.898 0.000 0.623 282 G HN 0.614 nan 8.290 nan 0.000 0.509 283 N N 0.197 118.869 118.700 -0.046 0.000 2.325 283 N HA 0.320 5.577 4.740 0.862 0.000 0.182 283 N C 1.211 176.729 175.510 0.013 0.000 1.088 283 N CA 0.224 53.310 53.050 0.060 0.000 0.879 283 N CB -0.026 38.535 38.487 0.125 0.000 0.983 283 N HN 0.591 nan 8.380 nan 0.000 0.471 284 L N 0.083 121.287 121.223 -0.032 0.000 2.488 284 L HA 0.226 5.083 4.340 0.862 0.000 0.249 284 L C 1.859 178.695 176.870 -0.056 0.000 1.151 284 L CA -0.637 54.183 54.840 -0.034 0.000 0.806 284 L CB 0.230 42.260 42.059 -0.049 0.000 1.261 284 L HN -0.084 nan 8.230 nan 0.000 0.484 285 K N 0.680 121.051 120.400 -0.047 0.000 2.152 285 K HA -0.145 4.692 4.320 0.862 0.000 0.206 285 K C 1.268 177.828 176.600 -0.066 0.000 1.048 285 K CA 1.463 57.724 56.287 -0.045 0.000 0.933 285 K CB -0.045 32.435 32.500 -0.033 0.000 0.721 285 K HN 0.547 nan 8.250 nan 0.000 0.447 286 N N 0.078 118.718 118.700 -0.101 0.000 2.467 286 N HA -0.007 5.251 4.740 0.862 0.000 0.184 286 N C 1.216 176.635 175.510 -0.151 0.000 1.106 286 N CA 0.848 53.823 53.050 -0.125 0.000 0.892 286 N CB 0.178 38.572 38.487 -0.156 0.000 0.969 286 N HN 0.348 nan 8.380 nan 0.000 0.454 287 G N 1.068 109.775 108.800 -0.155 0.000 2.583 287 G HA2 -0.375 4.102 3.960 0.862 0.000 0.292 287 G HA3 -0.375 4.102 3.960 0.862 0.000 0.292 287 G C 0.908 175.647 174.900 -0.268 0.000 1.203 287 G CA 0.357 45.365 45.100 -0.153 0.000 0.987 287 G HN 0.214 nan 8.290 nan 0.000 0.554 288 V N 2.048 121.827 119.914 -0.225 0.000 2.759 288 V HA -0.096 4.542 4.120 0.862 0.000 0.256 288 V C 2.518 178.407 176.094 -0.341 0.000 1.080 288 V CA 2.718 64.816 62.300 -0.337 0.000 1.101 288 V CB -0.651 31.085 31.823 -0.144 0.000 0.698 288 V HN 0.618 nan 8.190 nan 0.000 0.477 289 N N 0.374 118.913 118.700 -0.268 0.000 2.309 289 N HA -0.139 5.118 4.740 0.862 0.000 0.182 289 N C 1.373 176.741 175.510 -0.236 0.000 1.018 289 N CA 1.527 54.434 53.050 -0.239 0.000 0.876 289 N CB -0.317 38.067 38.487 -0.172 0.000 0.972 289 N HN 0.544 nan 8.380 nan 0.000 0.434 290 D N 1.140 121.329 120.400 -0.351 0.000 2.182 290 D HA -0.096 5.062 4.640 0.862 0.000 0.201 290 D C 2.029 178.169 176.300 -0.267 0.000 0.986 290 D CA 0.681 54.354 54.000 -0.544 0.000 0.847 290 D CB -0.019 40.099 40.800 -1.137 0.000 0.942 290 D HN 0.360 nan 8.370 nan 0.000 0.467 291 I N 0.665 121.130 120.570 -0.174 0.000 2.296 291 I HA -0.152 4.536 4.170 0.862 0.000 0.242 291 I C 2.273 178.469 176.117 0.133 0.000 1.087 291 I CA 0.699 62.057 61.300 0.097 0.000 1.393 291 I CB -0.062 37.887 38.000 -0.086 0.000 1.093 291 I HN -0.170 nan 8.210 nan 0.000 0.421 292 K N 0.794 121.082 120.400 -0.188 0.000 2.209 292 K HA -0.112 4.725 4.320 0.862 0.000 0.204 292 K C 0.941 177.667 176.600 0.209 0.000 1.048 292 K CA 1.058 57.180 56.287 -0.275 0.000 0.940 292 K CB -0.221 31.751 32.500 -0.880 0.000 0.729 292 K HN 0.315 nan 8.250 nan 0.000 0.451 293 N N 0.049 118.840 118.700 0.152 0.000 2.203 293 N HA -0.050 5.207 4.740 0.862 0.000 0.207 293 N C 0.039 175.708 175.510 0.264 0.000 1.130 293 N CA 0.066 53.233 53.050 0.195 0.000 0.861 293 N CB 0.081 38.609 38.487 0.068 0.000 1.005 293 N HN 0.233 nan 8.380 nan 0.000 0.507 294 H N 1.858 121.121 119.070 0.321 0.000 2.852 294 H HA 0.048 5.121 4.556 0.862 0.000 0.362 294 H C 0.928 176.466 175.328 0.350 0.000 1.122 294 H CA 0.455 56.728 56.048 0.374 0.000 1.419 294 H CB 1.175 31.237 29.762 0.500 0.000 1.401 294 H HN -0.213 nan 8.280 nan 0.000 0.609 295 K N 3.158 123.503 120.400 -0.092 0.000 2.103 295 K HA -0.196 4.642 4.320 0.862 0.000 0.207 295 K C 2.005 178.765 176.600 0.267 0.000 1.048 295 K CA 0.883 57.212 56.287 0.070 0.000 0.930 295 K CB -0.580 31.876 32.500 -0.074 0.000 0.716 295 K HN 0.673 nan 8.250 nan 0.000 0.444 296 W N 0.440 121.924 121.300 0.306 0.000 2.364 296 W HA -0.158 5.014 4.660 0.854 0.000 0.281 296 W C 1.153 177.596 176.519 -0.126 0.000 1.219 296 W CA 1.174 58.527 57.345 0.014 0.000 1.220 296 W CB -0.183 29.184 29.460 -0.155 0.000 1.127 296 W HN -0.054 nan 8.180 nan 0.000 0.556 297 F N -0.254 119.845 119.950 0.248 0.000 2.727 297 F HA 0.257 5.299 4.527 0.859 0.000 0.302 297 F C 2.197 177.983 175.800 -0.024 0.000 1.097 297 F CA 0.522 58.553 58.000 0.053 0.000 1.330 297 F CB -1.021 38.202 39.000 0.372 0.000 1.084 297 F HN -0.085 nan 8.300 nan 0.000 0.578 298 A N 0.096 123.006 122.820 0.150 0.000 1.997 298 A HA -0.278 4.559 4.320 0.862 0.000 0.221 298 A C 2.282 179.863 177.584 -0.004 0.000 1.172 298 A CA 2.436 54.524 52.037 0.086 0.000 0.645 298 A CB -1.336 17.694 19.000 0.049 0.000 0.813 298 A HN 0.386 nan 8.150 nan 0.000 0.454 299 T N -3.340 111.161 114.554 -0.088 0.000 3.148 299 T HA 0.121 4.989 4.350 0.862 0.000 0.253 299 T C 0.562 175.158 174.700 -0.174 0.000 1.134 299 T CA 0.782 62.804 62.100 -0.130 0.000 1.051 299 T CB -0.622 68.143 68.868 -0.172 0.000 0.959 299 T HN 0.233 nan 8.240 nan 0.000 0.525 300 T N 3.427 117.849 114.554 -0.220 0.000 2.794 300 T HA 0.286 5.153 4.350 0.862 0.000 0.296 300 T C -0.547 173.886 174.700 -0.445 0.000 0.949 300 T CA -0.488 61.354 62.100 -0.429 0.000 1.101 300 T CB 1.083 69.490 68.868 -0.769 0.000 0.905 300 T HN 0.236 nan 8.240 nan 0.000 0.516 301 D N 2.101 122.305 120.400 -0.326 0.000 2.443 301 D HA 0.182 5.339 4.640 0.862 0.000 0.221 301 D C 0.135 176.350 176.300 -0.141 0.000 1.097 301 D CA -0.880 53.023 54.000 -0.162 0.000 0.865 301 D CB 0.386 41.148 40.800 -0.063 0.000 1.034 301 D HN 0.585 nan 8.370 nan 0.000 0.511 302 W N 3.443 124.764 121.300 0.036 0.000 2.402 302 W HA -0.003 5.161 4.660 0.841 0.000 0.286 302 W C 2.080 178.640 176.519 0.068 0.000 1.221 302 W CA 0.018 57.389 57.345 0.042 0.000 1.257 302 W CB -0.187 29.279 29.460 0.010 0.000 1.120 302 W HN 0.430 nan 8.180 nan 0.000 0.551 303 I N 0.274 120.984 120.570 0.233 0.000 2.179 303 I HA -0.296 4.391 4.170 0.862 0.000 0.242 303 I C 2.575 178.788 176.117 0.159 0.000 1.088 303 I CA 1.471 62.860 61.300 0.149 0.000 1.357 303 I CB -1.314 36.730 38.000 0.075 0.000 1.051 303 I HN -0.034 nan 8.210 nan 0.000 0.409 304 A N 1.381 124.268 122.820 0.112 0.000 1.933 304 A HA -0.151 4.686 4.320 0.862 0.000 0.218 304 A C 2.286 179.964 177.584 0.157 0.000 1.175 304 A CA 1.258 53.354 52.037 0.098 0.000 0.628 304 A CB -0.541 18.492 19.000 0.054 0.000 0.814 304 A HN 0.287 nan 8.150 nan 0.000 0.444 305 I N -1.462 119.214 120.570 0.177 0.000 2.127 305 I HA -0.252 4.436 4.170 0.862 0.000 0.241 305 I C 2.421 178.773 176.117 0.392 0.000 1.075 305 I CA 1.863 63.323 61.300 0.266 0.000 1.334 305 I CB -1.575 36.499 38.000 0.123 0.000 1.040 305 I HN 0.584 nan 8.210 nan 0.000 0.405 306 Y N 2.161 122.604 120.300 0.237 0.000 2.114 306 Y HA -0.276 4.804 4.550 0.884 0.000 0.282 306 Y C 2.558 178.415 175.900 -0.073 0.000 1.165 306 Y CA 1.865 60.023 58.100 0.098 0.000 1.148 306 Y CB -0.352 38.070 38.460 -0.063 0.000 0.972 306 Y HN 0.284 nan 8.280 nan 0.000 0.504 307 Q N 0.951 120.769 119.800 0.029 0.000 2.482 307 Q HA -0.043 4.814 4.340 0.862 0.000 0.209 307 Q C 0.174 176.068 176.000 -0.176 0.000 0.961 307 Q CA 0.727 56.468 55.803 -0.103 0.000 0.945 307 Q CB -0.146 28.613 28.738 0.035 0.000 1.012 307 Q HN 0.582 nan 8.270 nan 0.000 0.515 308 R N -0.774 119.631 120.500 -0.159 0.000 3.502 308 R HA -0.261 4.596 4.340 0.862 0.000 0.266 308 R C 0.001 176.227 176.300 -0.124 0.000 1.077 308 R CA 1.207 57.091 56.100 -0.359 0.000 0.718 308 R CB -2.049 27.737 30.300 -0.857 0.000 1.120 308 R HN 0.128 nan 8.270 nan 0.000 0.457 309 K N 0.266 120.687 120.400 0.035 0.000 2.361 309 K HA 0.177 5.014 4.320 0.862 0.000 0.194 309 K C 0.413 177.073 176.600 0.099 0.000 1.032 309 K CA 0.502 56.814 56.287 0.042 0.000 1.048 309 K CB 0.751 33.262 32.500 0.018 0.000 0.842 309 K HN 0.118 nan 8.250 nan 0.000 0.526 310 V N 2.319 122.359 119.914 0.209 0.000 2.686 310 V HA 0.012 4.649 4.120 0.862 0.000 0.295 310 V C 0.429 176.612 176.094 0.148 0.000 1.055 310 V CA -0.360 62.039 62.300 0.165 0.000 1.050 310 V CB 1.203 33.145 31.823 0.199 0.000 0.984 310 V HN 0.190 nan 8.190 nan 0.000 0.482 311 E N 2.611 122.780 120.200 -0.052 0.000 2.316 311 E HA 0.438 5.305 4.350 0.862 0.000 0.275 311 E C 0.042 176.363 176.600 -0.466 0.000 1.029 311 E CA -0.490 55.818 56.400 -0.153 0.000 0.871 311 E CB 1.136 30.740 29.700 -0.160 0.000 1.022 311 E HN 0.857 nan 8.360 nan 0.000 0.418 312 A N 5.759 128.264 122.820 -0.524 0.000 2.440 312 A HA 0.190 5.028 4.320 0.862 0.000 0.251 312 A C -1.562 175.522 177.584 -0.835 0.000 1.089 312 A CA -1.120 50.291 52.037 -1.043 0.000 0.779 312 A CB 0.114 18.780 19.000 -0.556 0.000 1.022 312 A HN 0.580 nan 8.150 nan 0.000 0.492 313 P HA -0.024 nan 4.420 nan 0.000 0.228 313 P C -0.276 176.700 177.300 -0.540 0.000 1.151 313 P CA 1.175 63.793 63.100 -0.803 0.000 0.770 313 P CB -0.055 30.961 31.700 -1.139 0.000 0.786 314 F N 0.184 119.770 119.950 -0.607 0.000 2.651 314 F HA 0.467 5.508 4.527 0.857 0.000 0.329 314 F C -1.698 173.965 175.800 -0.229 0.000 1.186 314 F CA -1.657 56.126 58.000 -0.361 0.000 1.046 314 F CB 0.854 39.663 39.000 -0.319 0.000 1.296 314 F HN -0.375 nan 8.300 nan 0.000 0.497 315 I N 7.852 127.965 120.570 -0.763 0.000 2.433 315 I HA 0.472 5.159 4.170 0.862 0.000 0.292 315 I C -2.210 173.388 176.117 -0.865 0.000 1.001 315 I CA -1.975 58.930 61.300 -0.658 0.000 1.119 315 I CB 2.112 39.930 38.000 -0.303 0.000 1.289 315 I HN 0.415 nan 8.210 nan 0.000 0.438 316 P HA 0.177 nan 4.420 nan 0.000 0.281 316 P C -1.040 176.176 177.300 -0.141 0.000 1.249 316 P CA -0.769 62.091 63.100 -0.400 0.000 0.810 316 P CB 0.904 32.462 31.700 -0.237 0.000 1.008 317 K N 2.519 122.900 120.400 -0.032 0.000 2.412 317 K HA 0.097 4.934 4.320 0.862 0.000 0.281 317 K C -0.459 176.182 176.600 0.067 0.000 1.027 317 K CA -0.443 55.865 56.287 0.034 0.000 0.989 317 K CB -0.138 32.395 32.500 0.056 0.000 0.935 317 K HN 0.323 nan 8.250 nan 0.000 0.475 318 F N 4.789 124.725 119.950 -0.022 0.000 2.571 318 F HA 0.019 5.061 4.527 0.857 0.000 0.384 318 F C 0.353 176.159 175.800 0.011 0.000 1.058 318 F CA 0.871 58.867 58.000 -0.007 0.000 1.200 318 F CB 0.548 39.542 39.000 -0.011 0.000 1.077 318 F HN 0.664 nan 8.300 nan 0.000 0.558 319 K N 4.040 124.093 120.400 -0.580 0.000 2.481 319 K HA 0.381 5.218 4.320 0.862 0.000 0.210 319 K C -0.048 176.176 176.600 -0.627 0.000 1.161 319 K CA 0.173 56.204 56.287 -0.426 0.000 1.023 319 K CB 1.034 33.434 32.500 -0.168 0.000 0.971 319 K HN 0.849 nan 8.250 nan 0.000 0.577 320 G N 1.846 109.996 108.800 -1.083 0.000 2.326 320 G HA2 -0.052 4.425 3.960 0.862 0.000 0.478 320 G HA3 -0.052 4.425 3.960 0.862 0.000 0.478 320 G C -2.780 171.883 174.900 -0.395 0.000 1.551 320 G CA -0.902 43.822 45.100 -0.625 0.000 0.946 320 G HN -0.254 nan 8.290 nan 0.000 0.671 321 P HA 0.084 nan 4.420 nan 0.000 0.226 321 P C 1.347 178.500 177.300 -0.246 0.000 1.153 321 P CA 1.569 64.611 63.100 -0.097 0.000 0.777 321 P CB 0.293 32.017 31.700 0.040 0.000 0.794 322 G N -0.281 108.210 108.800 -0.516 0.000 3.805 322 G HA2 0.060 4.538 3.960 0.862 0.000 0.290 322 G HA3 0.060 4.538 3.960 0.862 0.000 0.290 322 G C -0.504 174.280 174.900 -0.193 0.000 1.077 322 G CA -0.100 44.594 45.100 -0.677 0.000 0.852 322 G HN 0.165 nan 8.290 nan 0.000 0.531 323 D N 0.421 120.785 120.400 -0.059 0.000 2.351 323 D HA 0.322 5.479 4.640 0.862 0.000 0.251 323 D C 1.439 177.856 176.300 0.194 0.000 1.137 323 D CA 0.223 54.236 54.000 0.022 0.000 0.879 323 D CB 1.202 41.977 40.800 -0.042 0.000 1.181 323 D HN 0.036 nan 8.370 nan 0.000 0.448 324 T N -0.644 114.025 114.554 0.192 0.000 3.182 324 T HA 0.082 4.949 4.350 0.862 0.000 0.277 324 T C 1.438 176.344 174.700 0.344 0.000 1.013 324 T CA 0.163 62.466 62.100 0.339 0.000 0.900 324 T CB -0.283 68.704 68.868 0.198 0.000 1.098 324 T HN 0.260 nan 8.240 nan 0.000 0.543 325 S N 1.770 117.600 115.700 0.217 0.000 2.481 325 S HA -0.031 4.956 4.470 0.862 0.000 0.231 325 S C 1.491 176.161 174.600 0.116 0.000 0.996 325 S CA 0.173 58.461 58.200 0.146 0.000 0.942 325 S CB -0.576 62.678 63.200 0.090 0.000 0.768 325 S HN 0.476 nan 8.310 nan 0.000 0.520 326 N N 0.741 119.496 118.700 0.091 0.000 2.449 326 N HA 0.242 5.499 4.740 0.862 0.000 0.191 326 N C -0.866 174.429 175.510 -0.358 0.000 1.161 326 N CA 0.325 53.309 53.050 -0.109 0.000 0.863 326 N CB -0.117 38.284 38.487 -0.144 0.000 0.980 326 N HN 0.438 nan 8.380 nan 0.000 0.458 327 F N 0.247 120.288 119.950 0.152 0.000 2.575 327 F HA 0.315 5.352 4.527 0.851 0.000 0.330 327 F C 0.850 176.735 175.800 0.141 0.000 1.056 327 F CA -1.189 56.919 58.000 0.180 0.000 0.964 327 F CB 0.902 40.044 39.000 0.236 0.000 1.258 327 F HN -0.269 nan 8.300 nan 0.000 0.484 328 D N 0.373 120.984 120.400 0.352 0.000 2.371 328 D HA 0.149 5.307 4.640 0.862 0.000 0.242 328 D C -0.808 175.512 176.300 0.034 0.000 1.218 328 D CA 0.161 54.210 54.000 0.081 0.000 0.945 328 D CB 0.492 41.200 40.800 -0.152 0.000 1.137 328 D HN 0.298 nan 8.370 nan 0.000 0.464 329 D N -0.087 120.210 120.400 -0.171 0.000 2.163 329 D HA 0.328 5.486 4.640 0.862 0.000 0.248 329 D C -0.579 175.485 176.300 -0.394 0.000 1.035 329 D CA -0.047 53.886 54.000 -0.112 0.000 0.872 329 D CB 0.763 41.541 40.800 -0.036 0.000 1.183 329 D HN 0.230 nan 8.370 nan 0.000 0.445 330 Y N -0.383 119.949 120.300 0.053 0.000 2.576 330 Y HA 0.178 5.244 4.550 0.861 0.000 0.346 330 Y C 0.606 176.521 175.900 0.026 0.000 1.018 330 Y CA -1.058 57.064 58.100 0.037 0.000 1.050 330 Y CB 1.340 39.820 38.460 0.034 0.000 1.280 330 Y HN 0.200 nan 8.280 nan 0.000 0.474 331 E N 2.248 122.550 120.200 0.170 0.000 2.366 331 E HA 0.002 4.869 4.350 0.862 0.000 0.266 331 E C -0.887 175.770 176.600 0.096 0.000 1.015 331 E CA -0.123 56.337 56.400 0.100 0.000 0.906 331 E CB 0.583 30.326 29.700 0.071 0.000 0.979 331 E HN 0.482 nan 8.360 nan 0.000 0.443 332 E N 4.561 124.805 120.200 0.072 0.000 2.001 332 E HA 0.138 5.005 4.350 0.862 0.000 0.279 332 E C -0.679 175.945 176.600 0.039 0.000 1.045 332 E CA -0.020 56.414 56.400 0.058 0.000 0.833 332 E CB 0.789 30.522 29.700 0.055 0.000 1.077 332 E HN 0.485 nan 8.360 nan 0.000 0.397 333 E N 1.765 121.982 120.200 0.029 0.000 2.250 333 E HA 0.109 4.976 4.350 0.862 0.000 0.265 333 E C 0.392 177.004 176.600 0.019 0.000 1.033 333 E CA -0.784 55.627 56.400 0.019 0.000 0.888 333 E CB 1.326 31.031 29.700 0.008 0.000 1.151 333 E HN 0.391 nan 8.360 nan 0.000 0.412 334 E N 2.066 122.277 120.200 0.018 0.000 2.369 334 E HA 0.053 4.920 4.350 0.862 0.000 0.255 334 E C -0.493 176.122 176.600 0.025 0.000 1.172 334 E CA -0.126 56.288 56.400 0.025 0.000 0.932 334 E CB 0.609 30.324 29.700 0.024 0.000 1.040 334 E HN 0.442 nan 8.360 nan 0.000 0.454 335 I N 2.463 123.058 120.570 0.042 0.000 2.316 335 I HA 0.244 4.931 4.170 0.862 0.000 0.286 335 I C 0.730 176.879 176.117 0.054 0.000 1.107 335 I CA -0.466 60.868 61.300 0.057 0.000 1.219 335 I CB 0.275 38.341 38.000 0.110 0.000 1.455 335 I HN 0.271 nan 8.210 nan 0.000 0.498 336 R N 4.740 125.258 120.500 0.030 0.000 2.316 336 R HA 0.491 5.348 4.340 0.862 0.000 0.314 336 R C -0.638 175.680 176.300 0.031 0.000 1.069 336 R CA -0.163 55.953 56.100 0.027 0.000 0.959 336 R CB 0.938 31.245 30.300 0.012 0.000 0.987 336 R HN 0.364 nan 8.270 nan 0.000 0.446 340 N N 3.434 122.147 118.700 0.022 0.000 2.361 340 N HA 0.302 5.559 4.740 0.862 0.000 0.302 340 N C -1.035 174.490 175.510 0.024 0.000 1.074 340 N CA -0.331 52.732 53.050 0.022 0.000 0.850 340 N CB 2.509 41.007 38.487 0.018 0.000 1.228 340 N HN 0.286 nan 8.380 nan 0.000 0.491 341 E N 1.927 122.144 120.200 0.028 0.000 2.290 341 E HA 0.038 4.905 4.350 0.862 0.000 0.277 341 E C -0.702 175.918 176.600 0.033 0.000 1.035 341 E CA -0.288 56.132 56.400 0.033 0.000 0.873 341 E CB 0.482 30.206 29.700 0.040 0.000 1.029 341 E HN 0.151 nan 8.360 nan 0.000 0.419 342 K N 2.997 123.416 120.400 0.032 0.000 2.130 342 K HA 0.209 5.047 4.320 0.862 0.000 0.268 342 K C -0.051 176.599 176.600 0.083 0.000 0.983 342 K CA -0.588 55.724 56.287 0.041 0.000 0.893 342 K CB 1.196 33.709 32.500 0.022 0.000 1.066 342 K HN 0.740 nan 8.250 nan 0.000 0.450 343 C N 1.945 121.303 119.300 0.097 0.000 4.028 343 C HA -0.135 4.843 4.460 0.862 0.000 0.300 343 C C 1.939 177.030 174.990 0.169 0.000 1.399 343 C CA 0.451 59.554 59.018 0.142 0.000 2.051 343 C CB -2.521 25.392 27.740 0.289 0.000 1.318 343 C HN 1.069 nan 8.230 nan 0.000 0.696 344 G N 0.589 109.448 108.800 0.098 0.000 2.459 344 G HA2 -0.251 4.226 3.960 0.862 0.000 0.217 344 G HA3 -0.251 4.226 3.960 0.862 0.000 0.217 344 G C 1.459 176.399 174.900 0.067 0.000 1.183 344 G CA 1.359 46.513 45.100 0.090 0.000 0.776 344 G HN 0.683 nan 8.290 nan 0.000 0.552 345 K N 0.115 120.526 120.400 0.018 0.000 2.057 345 K HA -0.068 4.769 4.320 0.862 0.000 0.207 345 K C 2.578 179.129 176.600 -0.082 0.000 1.049 345 K CA 1.450 57.725 56.287 -0.020 0.000 0.931 345 K CB -0.079 32.401 32.500 -0.032 0.000 0.714 345 K HN 0.280 nan 8.250 nan 0.000 0.440 346 E N -0.509 119.586 120.200 -0.176 0.000 2.085 346 E HA -0.167 4.700 4.350 0.862 0.000 0.194 346 E C 0.723 176.972 176.600 -0.584 0.000 0.994 346 E CA 1.340 57.460 56.400 -0.467 0.000 0.801 346 E CB 0.010 29.280 29.700 -0.716 0.000 0.743 346 E HN 0.241 nan 8.360 nan 0.000 0.453 347 F N -0.334 119.626 119.950 0.017 0.000 2.708 347 F HA 0.210 5.254 4.527 0.862 0.000 0.300 347 F C 1.685 177.535 175.800 0.083 0.000 1.118 347 F CA -0.117 57.911 58.000 0.046 0.000 1.307 347 F CB 0.042 39.022 39.000 -0.032 0.000 0.986 347 F HN -0.060 nan 8.300 nan 0.000 0.522 348 S N 0.416 116.200 115.700 0.139 0.000 2.383 348 S HA -0.282 4.705 4.470 0.862 0.000 0.229 348 S C 1.788 176.466 174.600 0.130 0.000 1.030 348 S CA 1.722 59.993 58.200 0.118 0.000 1.002 348 S CB -0.615 62.619 63.200 0.056 0.000 0.829 348 S HN 0.687 nan 8.310 nan 0.000 0.467 349 E N -0.236 120.034 120.200 0.116 0.000 2.427 349 E HA 0.067 4.935 4.350 0.862 0.000 0.196 349 E C 0.687 177.365 176.600 0.130 0.000 1.028 349 E CA -0.341 56.107 56.400 0.081 0.000 0.864 349 E CB -0.334 29.373 29.700 0.012 0.000 0.813 349 E HN 0.560 nan 8.360 nan 0.000 0.514 350 F N 0.000 120.000 119.950 0.083 0.000 2.286 350 F HA 0.000 5.044 4.527 0.862 0.000 0.279 350 F CA 0.000 58.047 58.000 0.078 0.000 1.383 350 F CB 0.000 39.069 39.000 0.115 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574