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 1ydt_1_E DATA FIRST_RESID 15 DATA SEQUENCE VKEFLAKAKE DFLKKWENPA QNTAHLDQFE RIKTLGTGSF GRVMLVKHME DATA SEQUENCE TGNHYAMKIL DKQKVVKLKQ IEHTLNEKRI LQAVNFPFLV KLEFSFKDNS DATA SEQUENCE NLYMVMEYVA GGEMFSHLRR IGRFSEPHAR FYAAQIVLTF EYLHSLDLIY DATA SEQUENCE RDLKPENLLI DQQGYIQVTD FGFAKRVKGR TWXLCGTPEY LAPEIILSKG DATA SEQUENCE YNKAVDWWAL GVLIYEMAAG YPPFFADQPI QIYEKIVSGK VRFPSHFSSD DATA SEQUENCE LKDLLRNLLQ VDLTKRFGNL KDGVNDIKNH 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 0.000 176.169 176.094 0.125 0.000 1.182 15 V CA 0.000 62.352 62.300 0.087 0.000 1.235 15 V CB 0.000 31.830 31.823 0.012 0.000 1.184 16 K N 1.036 121.471 120.400 0.058 0.000 2.127 16 K HA -0.261 4.361 4.320 0.503 0.000 0.208 16 K C 1.711 178.334 176.600 0.039 0.000 1.047 16 K CA 2.655 58.963 56.287 0.035 0.000 0.927 16 K CB -0.096 32.411 32.500 0.012 0.000 0.716 16 K HN 0.720 nan 8.250 nan 0.000 0.450 17 E N -0.623 119.614 120.200 0.061 0.000 2.046 17 E HA -0.127 4.525 4.350 0.503 0.000 0.190 17 E C 1.774 178.423 176.600 0.082 0.000 0.982 17 E CA 1.189 57.625 56.400 0.061 0.000 0.800 17 E CB -0.570 29.173 29.700 0.071 0.000 0.756 17 E HN 0.312 nan 8.360 nan 0.000 0.449 18 F N 1.741 121.692 119.950 0.001 0.000 2.046 18 F HA -0.190 4.635 4.527 0.497 0.000 0.297 18 F C 1.740 177.563 175.800 0.038 0.000 1.123 18 F CA 1.269 59.275 58.000 0.010 0.000 1.199 18 F CB -0.286 38.693 39.000 -0.034 0.000 0.972 18 F HN -0.049 nan 8.300 nan 0.000 0.474 19 L N 0.684 121.814 121.223 -0.156 0.000 2.079 19 L HA -0.187 4.455 4.340 0.503 0.000 0.210 19 L C 2.815 179.556 176.870 -0.214 0.000 1.081 19 L CA 1.823 56.518 54.840 -0.242 0.000 0.752 19 L CB -2.497 39.541 42.059 -0.034 0.000 0.896 19 L HN 0.361 nan 8.230 nan 0.000 0.433 20 A N -0.203 122.547 122.820 -0.117 0.000 1.865 20 A HA -0.235 4.386 4.320 0.503 0.000 0.217 20 A C 2.357 179.883 177.584 -0.097 0.000 1.191 20 A CA 1.714 53.703 52.037 -0.079 0.000 0.623 20 A CB -0.413 18.567 19.000 -0.034 0.000 0.826 20 A HN 0.345 nan 8.150 nan 0.000 0.444 21 K N -0.453 119.876 120.400 -0.119 0.000 2.097 21 K HA -0.085 4.537 4.320 0.503 0.000 0.206 21 K C 2.300 178.824 176.600 -0.127 0.000 1.049 21 K CA 1.106 57.336 56.287 -0.096 0.000 0.933 21 K CB -0.404 32.055 32.500 -0.068 0.000 0.717 21 K HN 0.471 nan 8.250 nan 0.000 0.442 22 A N 1.868 124.527 122.820 -0.268 0.000 1.902 22 A HA -0.219 4.402 4.320 0.503 0.000 0.217 22 A C 2.122 179.675 177.584 -0.052 0.000 1.181 22 A CA 1.766 53.682 52.037 -0.202 0.000 0.623 22 A CB -0.356 18.426 19.000 -0.363 0.000 0.818 22 A HN 0.208 nan 8.150 nan 0.000 0.443 23 K N -0.080 120.271 120.400 -0.082 0.000 2.063 23 K HA -0.183 4.439 4.320 0.503 0.000 0.208 23 K C 1.923 178.560 176.600 0.062 0.000 1.048 23 K CA 1.794 58.071 56.287 -0.017 0.000 0.928 23 K CB -0.166 32.304 32.500 -0.050 0.000 0.713 23 K HN 0.660 nan 8.250 nan 0.000 0.442 24 E N -0.039 120.175 120.200 0.024 0.000 2.077 24 E HA -0.221 4.431 4.350 0.503 0.000 0.193 24 E C 1.647 178.278 176.600 0.053 0.000 0.989 24 E CA 1.520 57.940 56.400 0.033 0.000 0.800 24 E CB -0.080 29.628 29.700 0.013 0.000 0.746 24 E HN 0.404 nan 8.360 nan 0.000 0.452 25 D N -0.109 120.334 120.400 0.071 0.000 2.149 25 D HA -0.157 4.785 4.640 0.503 0.000 0.201 25 D C 1.665 178.036 176.300 0.119 0.000 0.972 25 D CA 0.533 54.584 54.000 0.085 0.000 0.835 25 D CB -0.058 40.798 40.800 0.093 0.000 0.966 25 D HN 0.073 nan 8.370 nan 0.000 0.476 26 F N 0.468 120.437 119.950 0.032 0.000 2.102 26 F HA -0.092 4.738 4.527 0.506 0.000 0.298 26 F C 1.772 177.630 175.800 0.096 0.000 1.105 26 F CA 0.879 58.908 58.000 0.049 0.000 1.239 26 F CB -0.358 38.625 39.000 -0.030 0.000 0.991 26 F HN -0.015 nan 8.300 nan 0.000 0.474 27 L N 0.696 121.898 121.223 -0.034 0.000 2.079 27 L HA -0.214 4.428 4.340 0.503 0.000 0.210 27 L C 2.383 179.231 176.870 -0.037 0.000 1.081 27 L CA 1.611 56.417 54.840 -0.058 0.000 0.752 27 L CB -1.372 40.709 42.059 0.037 0.000 0.896 27 L HN 0.074 nan 8.230 nan 0.000 0.433 28 K N -0.021 120.364 120.400 -0.026 0.000 2.026 28 K HA -0.149 4.473 4.320 0.503 0.000 0.208 28 K C 2.138 178.705 176.600 -0.055 0.000 1.048 28 K CA 1.218 57.490 56.287 -0.024 0.000 0.929 28 K CB -0.270 32.226 32.500 -0.006 0.000 0.713 28 K HN 0.248 nan 8.250 nan 0.000 0.439 29 K N -0.257 120.098 120.400 -0.075 0.000 2.057 29 K HA -0.135 4.487 4.320 0.503 0.000 0.207 29 K C 1.914 178.425 176.600 -0.148 0.000 1.049 29 K CA 1.138 57.369 56.287 -0.093 0.000 0.931 29 K CB -0.209 32.263 32.500 -0.047 0.000 0.714 29 K HN 0.304 nan 8.250 nan 0.000 0.440 30 W N 2.174 123.174 121.300 -0.501 0.000 2.318 30 W HA -0.280 4.680 4.660 0.501 0.000 0.313 30 W C 1.212 177.580 176.519 -0.252 0.000 1.221 30 W CA 1.748 58.785 57.345 -0.514 0.000 1.266 30 W CB 0.052 29.075 29.460 -0.730 0.000 1.150 30 W HN 0.179 nan 8.180 nan 0.000 0.496 31 E N -0.478 119.604 120.200 -0.198 0.000 2.107 31 E HA -0.129 4.523 4.350 0.503 0.000 0.191 31 E C 0.464 176.943 176.600 -0.202 0.000 0.982 31 E CA 0.790 57.064 56.400 -0.209 0.000 0.809 31 E CB -0.298 29.362 29.700 -0.068 0.000 0.756 31 E HN 0.241 nan 8.360 nan 0.000 0.459 32 N N 1.928 120.534 118.700 -0.156 0.000 2.886 32 N HA 0.178 5.220 4.740 0.503 0.000 0.285 32 N C -2.635 172.795 175.510 -0.133 0.000 1.706 32 N CA -0.894 52.080 53.050 -0.128 0.000 0.904 32 N CB 1.151 39.590 38.487 -0.080 0.000 1.224 32 N HN 0.079 nan 8.380 nan 0.000 0.488 33 P HA 0.032 nan 4.420 nan 0.000 0.266 33 P C -0.177 177.049 177.300 -0.122 0.000 1.195 33 P CA -0.030 62.971 63.100 -0.165 0.000 0.768 33 P CB 0.951 32.515 31.700 -0.227 0.000 0.838 34 A N 3.549 126.310 122.820 -0.100 0.000 2.304 34 A HA 0.376 4.998 4.320 0.503 0.000 0.271 34 A C 0.147 177.680 177.584 -0.085 0.000 1.091 34 A CA -0.118 51.876 52.037 -0.072 0.000 0.812 34 A CB 0.261 19.232 19.000 -0.048 0.000 1.056 34 A HN 0.622 nan 8.150 nan 0.000 0.489 35 Q N -0.499 119.276 119.800 -0.042 0.000 2.495 35 Q HA 0.320 4.962 4.340 0.503 0.000 0.287 35 Q C -0.887 175.142 176.000 0.048 0.000 1.078 35 Q CA -1.126 54.664 55.803 -0.022 0.000 0.793 35 Q CB 1.537 30.270 28.738 -0.009 0.000 1.459 35 Q HN 0.828 nan 8.270 nan 0.000 0.422 36 N N 0.915 119.682 118.700 0.112 0.000 2.725 36 N HA -0.179 4.863 4.740 0.503 0.000 0.280 36 N C -0.156 175.416 175.510 0.104 0.000 1.017 36 N CA 1.077 54.227 53.050 0.166 0.000 0.813 36 N CB -0.377 38.193 38.487 0.138 0.000 0.931 36 N HN 0.586 nan 8.380 nan 0.000 0.570 37 T N -2.217 112.443 114.554 0.176 0.000 3.272 37 T HA 0.575 5.226 4.350 0.503 0.000 0.250 37 T C 0.533 175.263 174.700 0.049 0.000 1.082 37 T CA 0.206 62.403 62.100 0.162 0.000 0.968 37 T CB 0.223 69.260 68.868 0.282 0.000 1.015 37 T HN 0.551 nan 8.240 nan 0.000 0.563 38 A N 0.180 122.900 122.820 -0.167 0.000 2.456 38 A HA 0.643 5.265 4.320 0.503 0.000 0.294 38 A C -1.705 175.253 177.584 -1.044 0.000 1.057 38 A CA -1.155 50.524 52.037 -0.596 0.000 0.623 38 A CB 0.517 19.121 19.000 -0.660 0.000 1.338 38 A HN 0.499 nan 8.150 nan 0.000 0.464 39 H N -0.666 117.919 119.070 -0.809 0.000 2.771 39 H HA 0.581 5.439 4.556 0.504 0.000 0.367 39 H C 1.012 175.875 175.328 -0.775 0.000 1.172 39 H CA -0.705 54.914 56.048 -0.715 0.000 1.186 39 H CB 1.682 31.249 29.762 -0.325 0.000 1.790 39 H HN 0.485 nan 8.280 nan 0.000 0.556 40 L N 0.607 121.664 121.223 -0.276 0.000 2.027 40 L HA -0.137 4.505 4.340 0.503 0.000 0.206 40 L C 0.789 177.693 176.870 0.057 0.000 1.074 40 L CA 1.829 56.639 54.840 -0.050 0.000 0.745 40 L CB -0.322 41.740 42.059 0.005 0.000 0.898 40 L HN 0.850 nan 8.230 nan 0.000 0.433 41 D N -1.547 118.839 120.400 -0.023 0.000 2.368 41 D HA -0.170 4.772 4.640 0.503 0.000 0.250 41 D C 1.419 177.646 176.300 -0.121 0.000 1.142 41 D CA 0.376 54.349 54.000 -0.045 0.000 0.925 41 D CB -0.119 40.643 40.800 -0.064 0.000 0.896 41 D HN 0.421 nan 8.370 nan 0.000 0.525 42 Q N -0.987 118.678 119.800 -0.225 0.000 2.352 42 Q HA 0.213 4.854 4.340 0.503 0.000 0.212 42 Q C -0.436 175.214 176.000 -0.584 0.000 0.888 42 Q CA 0.033 55.558 55.803 -0.463 0.000 0.934 42 Q CB 0.511 28.887 28.738 -0.603 0.000 1.093 42 Q HN 0.272 nan 8.270 nan 0.000 0.523 43 F N 0.559 120.500 119.950 -0.015 0.000 2.507 43 F HA 0.352 5.181 4.527 0.503 0.000 0.327 43 F C 0.130 175.943 175.800 0.022 0.000 1.068 43 F CA -1.106 56.924 58.000 0.050 0.000 0.965 43 F CB 1.387 40.431 39.000 0.073 0.000 1.192 43 F HN -0.223 nan 8.300 nan 0.000 0.476 44 E N 2.898 123.233 120.200 0.224 0.000 2.114 44 E HA 0.180 4.832 4.350 0.503 0.000 0.266 44 E C -0.495 176.193 176.600 0.147 0.000 0.896 44 E CA -0.850 55.628 56.400 0.130 0.000 0.750 44 E CB 0.948 30.688 29.700 0.067 0.000 1.121 44 E HN 0.671 nan 8.360 nan 0.000 0.413 45 R N 5.515 126.092 120.500 0.128 0.000 2.484 45 R HA 0.058 4.700 4.340 0.503 0.000 0.293 45 R C 0.062 176.414 176.300 0.086 0.000 1.023 45 R CA 0.340 56.505 56.100 0.108 0.000 1.037 45 R CB 0.345 30.702 30.300 0.095 0.000 0.951 45 R HN 0.668 nan 8.270 nan 0.000 0.418 46 I N 2.328 122.946 120.570 0.079 0.000 3.570 46 I HA 0.202 4.673 4.170 0.503 0.000 0.270 46 I C 0.309 176.456 176.117 0.051 0.000 1.162 46 I CA -0.030 61.309 61.300 0.065 0.000 1.413 46 I CB 0.319 38.362 38.000 0.072 0.000 1.437 46 I HN 0.543 nan 8.210 nan 0.000 0.457 47 K N 0.963 121.386 120.400 0.038 0.000 2.580 47 K HA 0.240 4.862 4.320 0.503 0.000 0.258 47 K C -1.196 175.425 176.600 0.035 0.000 0.936 47 K CA -0.369 55.945 56.287 0.045 0.000 0.852 47 K CB 1.927 34.456 32.500 0.048 0.000 1.329 47 K HN -0.131 nan 8.250 nan 0.000 0.430 48 T N 4.688 119.278 114.554 0.061 0.000 2.867 48 T HA 0.114 4.765 4.350 0.503 0.000 0.297 48 T C 1.243 175.985 174.700 0.070 0.000 0.989 48 T CA 0.239 62.359 62.100 0.034 0.000 1.159 48 T CB 0.209 69.107 68.868 0.051 0.000 0.928 48 T HN 0.453 nan 8.240 nan 0.000 0.538 49 L N 2.242 123.431 121.223 -0.055 0.000 2.638 49 L HA 0.410 5.052 4.340 0.503 0.000 0.232 49 L C 1.275 178.117 176.870 -0.047 0.000 1.099 49 L CA -0.178 54.618 54.840 -0.073 0.000 0.883 49 L CB 0.274 42.114 42.059 -0.364 0.000 1.136 49 L HN 0.768 nan 8.230 nan 0.000 0.492 50 G N -1.227 107.345 108.800 -0.380 0.000 2.632 50 G HA2 0.455 4.716 3.960 0.503 0.000 0.292 50 G HA3 0.455 4.716 3.960 0.503 0.000 0.292 50 G C -1.720 172.796 174.900 -0.640 0.000 1.465 50 G CA -0.173 44.583 45.100 -0.572 0.000 0.824 50 G HN -0.271 nan 8.290 nan 0.000 0.509 51 T N -1.533 112.664 114.554 -0.594 0.000 2.865 51 T HA 0.914 5.566 4.350 0.503 0.000 0.294 51 T C 0.003 174.552 174.700 -0.253 0.000 1.119 51 T CA 0.464 62.333 62.100 -0.384 0.000 1.007 51 T CB 1.776 70.418 68.868 -0.376 0.000 1.225 51 T HN 1.970 nan 8.240 nan 0.000 0.515 52 G N 0.271 108.935 108.800 -0.226 0.000 2.559 52 G HA2 0.445 4.707 3.960 0.503 0.000 0.291 52 G HA3 0.445 4.707 3.960 0.503 0.000 0.291 52 G C 0.756 175.476 174.900 -0.300 0.000 1.424 52 G CA 0.139 45.075 45.100 -0.272 0.000 0.786 52 G HN 0.749 nan 8.290 nan 0.000 0.485 53 S N -0.470 114.997 115.700 -0.388 0.000 2.399 53 S HA -0.227 4.545 4.470 0.503 0.000 0.235 53 S C 1.218 175.705 174.600 -0.187 0.000 1.063 53 S CA 2.626 60.646 58.200 -0.301 0.000 1.070 53 S CB -0.473 62.530 63.200 -0.328 0.000 0.904 53 S HN 1.088 nan 8.310 nan 0.000 0.456 54 F N -0.697 119.229 119.950 -0.040 0.000 2.811 54 F HA 0.777 5.605 4.527 0.502 0.000 0.342 54 F C 0.443 176.186 175.800 -0.094 0.000 1.203 54 F CA -0.817 57.149 58.000 -0.058 0.000 1.173 54 F CB 0.213 39.184 39.000 -0.049 0.000 1.094 54 F HN 0.244 nan 8.300 nan 0.000 0.510 55 G N 0.980 109.758 108.800 -0.037 0.000 2.342 55 G HA2 0.583 4.845 3.960 0.503 0.000 0.297 55 G HA3 0.583 4.845 3.960 0.503 0.000 0.297 55 G C -1.987 172.846 174.900 -0.112 0.000 1.313 55 G CA -1.150 43.920 45.100 -0.050 0.000 0.830 55 G HN 0.420 nan 8.290 nan 0.000 0.506 56 R N -1.085 119.355 120.500 -0.100 0.000 2.698 56 R HA 0.736 5.378 4.340 0.503 0.000 0.275 56 R C -1.658 174.587 176.300 -0.093 0.000 1.001 56 R CA -0.780 55.244 56.100 -0.127 0.000 0.896 56 R CB 1.862 32.095 30.300 -0.111 0.000 1.218 56 R HN 0.462 nan 8.270 nan 0.000 0.462 57 V N 3.411 123.259 119.914 -0.109 0.000 2.439 57 V HA 0.440 4.861 4.120 0.503 0.000 0.282 57 V C 0.236 176.301 176.094 -0.049 0.000 1.039 57 V CA -0.514 61.751 62.300 -0.057 0.000 0.913 57 V CB 1.430 33.223 31.823 -0.050 0.000 0.983 57 V HN 0.673 nan 8.190 nan 0.000 0.460 58 M N 4.585 124.182 119.600 -0.004 0.000 2.465 58 M HA 0.491 5.272 4.480 0.503 0.000 0.316 58 M C -0.769 175.546 176.300 0.025 0.000 1.121 58 M CA -0.651 54.654 55.300 0.009 0.000 0.934 58 M CB 2.349 34.969 32.600 0.034 0.000 1.692 58 M HN 0.446 nan 8.290 nan 0.000 0.444 59 L N 3.044 124.262 121.223 -0.009 0.000 2.367 59 L HA 0.505 5.147 4.340 0.503 0.000 0.275 59 L C -1.139 175.755 176.870 0.040 0.000 1.129 59 L CA -0.148 54.657 54.840 -0.059 0.000 0.839 59 L CB 0.887 42.830 42.059 -0.193 0.000 1.133 59 L HN 0.495 nan 8.230 nan 0.000 0.453 60 V N 5.081 125.062 119.914 0.112 0.000 3.007 60 V HA 0.432 4.854 4.120 0.503 0.000 0.311 60 V C -0.784 175.451 176.094 0.236 0.000 1.120 60 V CA -0.872 61.538 62.300 0.184 0.000 0.980 60 V CB 2.739 34.656 31.823 0.157 0.000 1.033 60 V HN 0.741 nan 8.190 nan 0.000 0.429 61 K N 2.000 122.532 120.400 0.220 0.000 2.413 61 K HA 0.467 5.088 4.320 0.503 0.000 0.257 61 K C -1.019 175.712 176.600 0.218 0.000 0.946 61 K CA -0.699 55.624 56.287 0.059 0.000 0.823 61 K CB 0.877 33.285 32.500 -0.152 0.000 1.109 61 K HN 0.829 nan 8.250 nan 0.000 0.427 62 H N 4.930 124.078 119.070 0.129 0.000 3.015 62 H HA 0.086 4.945 4.556 0.505 0.000 0.268 62 H C 0.789 176.042 175.328 -0.125 0.000 1.113 62 H CA 0.406 56.435 56.048 -0.032 0.000 1.479 62 H CB 0.502 30.378 29.762 0.190 0.000 1.493 62 H HN 0.712 nan 8.280 nan 0.000 0.486 63 M N 2.780 122.174 119.600 -0.343 0.000 2.346 63 M HA -0.147 4.634 4.480 0.503 0.000 0.263 63 M C 1.644 177.733 176.300 -0.352 0.000 1.064 63 M CA 1.318 56.440 55.300 -0.298 0.000 1.083 63 M CB 0.195 32.649 32.600 -0.243 0.000 1.399 63 M HN 0.632 nan 8.290 nan 0.000 0.435 64 E N -0.980 118.851 120.200 -0.615 0.000 2.170 64 E HA -0.048 4.604 4.350 0.503 0.000 0.191 64 E C 1.831 178.308 176.600 -0.205 0.000 0.981 64 E CA 1.764 57.926 56.400 -0.398 0.000 0.830 64 E CB -0.796 28.648 29.700 -0.427 0.000 0.775 64 E HN 0.572 nan 8.360 nan 0.000 0.470 65 T N -2.908 111.560 114.554 -0.145 0.000 3.014 65 T HA 0.370 5.022 4.350 0.503 0.000 0.250 65 T C 1.548 176.257 174.700 0.016 0.000 1.060 65 T CA 0.451 62.577 62.100 0.043 0.000 1.040 65 T CB 0.328 69.349 68.868 0.254 0.000 0.971 65 T HN 0.300 nan 8.240 nan 0.000 0.497 66 G N 1.991 110.769 108.800 -0.037 0.000 2.160 66 G HA2 -0.233 4.028 3.960 0.503 0.000 0.251 66 G HA3 -0.233 4.028 3.960 0.503 0.000 0.251 66 G C -0.117 174.721 174.900 -0.103 0.000 1.008 66 G CA -0.074 44.985 45.100 -0.068 0.000 0.724 66 G HN 0.586 nan 8.290 nan 0.000 0.514 67 N N -0.047 118.609 118.700 -0.074 0.000 2.476 67 N HA 0.511 5.553 4.740 0.503 0.000 0.276 67 N C -0.350 174.897 175.510 -0.438 0.000 1.204 67 N CA -0.250 52.685 53.050 -0.191 0.000 0.974 67 N CB 0.655 39.038 38.487 -0.174 0.000 1.204 67 N HN 0.322 nan 8.380 nan 0.000 0.543 68 H N 0.289 119.162 119.070 -0.327 0.000 2.572 68 H HA 0.423 5.280 4.556 0.501 0.000 0.359 68 H C -0.776 174.317 175.328 -0.391 0.000 1.134 68 H CA -0.129 55.781 56.048 -0.230 0.000 1.187 68 H CB 1.314 30.977 29.762 -0.165 0.000 1.597 68 H HN 0.500 nan 8.280 nan 0.000 0.524 69 Y N -0.565 119.911 120.300 0.294 0.000 2.715 69 Y HA 0.514 5.361 4.550 0.496 0.000 0.331 69 Y C -0.388 175.648 175.900 0.227 0.000 1.197 69 Y CA -1.108 57.161 58.100 0.281 0.000 1.079 69 Y CB 1.421 40.036 38.460 0.259 0.000 1.298 69 Y HN 0.679 nan 8.280 nan 0.000 0.477 70 A N 1.948 125.003 122.820 0.391 0.000 2.273 70 A HA 0.659 5.281 4.320 0.503 0.000 0.315 70 A C -0.929 176.748 177.584 0.155 0.000 1.256 70 A CA -0.618 51.565 52.037 0.243 0.000 0.851 70 A CB 0.418 19.554 19.000 0.227 0.000 1.172 70 A HN 0.744 nan 8.150 nan 0.000 0.508 71 M N 3.480 123.129 119.600 0.083 0.000 2.180 71 M HA 0.392 5.173 4.480 0.503 0.000 0.350 71 M C -0.392 175.929 176.300 0.036 0.000 1.125 71 M CA -0.384 54.930 55.300 0.023 0.000 1.031 71 M CB 0.783 33.355 32.600 -0.047 0.000 1.623 71 M HN 0.661 nan 8.290 nan 0.000 0.451 72 K N 5.810 126.227 120.400 0.028 0.000 2.227 72 K HA 0.503 5.124 4.320 0.503 0.000 0.280 72 K C -1.478 175.092 176.600 -0.050 0.000 1.041 72 K CA -0.359 55.928 56.287 -0.000 0.000 0.905 72 K CB 0.756 33.265 32.500 0.015 0.000 1.068 72 K HN 0.764 nan 8.250 nan 0.000 0.470 73 I N 6.249 126.765 120.570 -0.090 0.000 2.354 73 I HA 0.201 4.673 4.170 0.503 0.000 0.286 73 I C -0.771 175.202 176.117 -0.241 0.000 1.007 73 I CA -0.877 60.280 61.300 -0.238 0.000 1.167 73 I CB 1.128 39.055 38.000 -0.122 0.000 1.320 73 I HN 0.341 nan 8.210 nan 0.000 0.458 74 L N 5.249 126.260 121.223 -0.354 0.000 2.275 74 L HA 0.352 4.994 4.340 0.503 0.000 0.288 74 L C 0.101 176.766 176.870 -0.342 0.000 1.046 74 L CA -0.129 54.566 54.840 -0.242 0.000 0.805 74 L CB 1.223 43.112 42.059 -0.284 0.000 1.193 74 L HN 0.567 nan 8.230 nan 0.000 0.426 75 D N 3.149 123.433 120.400 -0.193 0.000 2.348 75 D HA 0.048 4.990 4.640 0.503 0.000 0.253 75 D C 0.955 177.080 176.300 -0.291 0.000 1.161 75 D CA -0.027 53.849 54.000 -0.206 0.000 0.876 75 D CB 1.431 42.183 40.800 -0.080 0.000 1.160 75 D HN 0.457 nan 8.370 nan 0.000 0.459 76 K N 2.559 122.742 120.400 -0.362 0.000 2.026 76 K HA -0.172 4.449 4.320 0.503 0.000 0.208 76 K C 1.980 178.488 176.600 -0.153 0.000 1.048 76 K CA 1.193 57.223 56.287 -0.428 0.000 0.929 76 K CB 0.111 32.355 32.500 -0.428 0.000 0.713 76 K HN 0.564 nan 8.250 nan 0.000 0.439 77 Q N 0.817 120.564 119.800 -0.089 0.000 2.135 77 Q HA -0.170 4.472 4.340 0.503 0.000 0.204 77 Q C 1.879 177.865 176.000 -0.025 0.000 0.981 77 Q CA 1.388 57.176 55.803 -0.026 0.000 0.856 77 Q CB -0.131 28.597 28.738 -0.018 0.000 0.902 77 Q HN 0.295 nan 8.270 nan 0.000 0.425 78 K N 0.187 120.561 120.400 -0.042 0.000 2.217 78 K HA -0.041 4.580 4.320 0.503 0.000 0.202 78 K C 2.059 178.601 176.600 -0.098 0.000 1.051 78 K CA 0.807 57.090 56.287 -0.007 0.000 0.952 78 K CB 0.149 32.692 32.500 0.071 0.000 0.736 78 K HN 0.008 nan 8.250 nan 0.000 0.453 79 V N 0.836 120.598 119.914 -0.253 0.000 2.379 79 V HA -0.192 4.230 4.120 0.503 0.000 0.245 79 V C 2.222 178.232 176.094 -0.139 0.000 1.044 79 V CA 1.270 63.300 62.300 -0.450 0.000 1.036 79 V CB -0.269 31.314 31.823 -0.400 0.000 0.664 79 V HN 0.038 nan 8.190 nan 0.000 0.453 80 V N -0.049 119.859 119.914 -0.009 0.000 2.237 80 V HA -0.288 4.134 4.120 0.503 0.000 0.245 80 V C 2.450 178.542 176.094 -0.004 0.000 1.046 80 V CA 2.142 64.450 62.300 0.015 0.000 1.007 80 V CB -0.773 31.079 31.823 0.049 0.000 0.638 80 V HN 0.484 nan 8.190 nan 0.000 0.445 81 K N -0.172 120.231 120.400 0.004 0.000 2.127 81 K HA -0.166 4.456 4.320 0.503 0.000 0.208 81 K C 1.724 178.344 176.600 0.034 0.000 1.047 81 K CA 1.454 57.753 56.287 0.020 0.000 0.927 81 K CB -0.297 32.222 32.500 0.032 0.000 0.716 81 K HN 0.399 nan 8.250 nan 0.000 0.450 82 L N 0.682 121.927 121.223 0.036 0.000 2.611 82 L HA 0.078 4.720 4.340 0.503 0.000 0.229 82 L C -0.244 176.666 176.870 0.067 0.000 1.137 82 L CA -0.034 54.856 54.840 0.084 0.000 0.901 82 L CB -0.218 41.948 42.059 0.178 0.000 1.098 82 L HN 0.132 nan 8.230 nan 0.000 0.456 83 K N 1.420 121.831 120.400 0.018 0.000 3.689 83 K HA -0.203 4.419 4.320 0.503 0.000 0.276 83 K C 0.146 176.752 176.600 0.009 0.000 0.932 83 K CA 0.156 56.443 56.287 0.000 0.000 0.758 83 K CB -0.727 31.777 32.500 0.008 0.000 1.500 83 K HN 0.316 nan 8.250 nan 0.000 0.448 84 Q N -0.362 119.429 119.800 -0.016 0.000 2.110 84 Q HA 0.215 4.857 4.340 0.503 0.000 0.232 84 Q C 1.304 177.318 176.000 0.023 0.000 0.810 84 Q CA -0.024 55.800 55.803 0.034 0.000 1.083 84 Q CB 0.372 29.109 28.738 -0.001 0.000 1.193 84 Q HN 0.485 nan 8.270 nan 0.000 0.471 85 I N 0.232 120.783 120.570 -0.030 0.000 2.142 85 I HA -0.294 4.178 4.170 0.503 0.000 0.240 85 I C 2.327 178.441 176.117 -0.006 0.000 1.078 85 I CA 1.376 62.638 61.300 -0.064 0.000 1.343 85 I CB 0.019 37.834 38.000 -0.309 0.000 1.046 85 I HN 0.153 nan 8.210 nan 0.000 0.405 86 E N 0.740 120.912 120.200 -0.046 0.000 2.038 86 E HA -0.259 4.393 4.350 0.503 0.000 0.195 86 E C 2.115 178.806 176.600 0.152 0.000 1.000 86 E CA 1.864 58.268 56.400 0.006 0.000 0.803 86 E CB -0.296 29.367 29.700 -0.063 0.000 0.750 86 E HN 0.541 nan 8.360 nan 0.000 0.448 87 H N -1.404 117.757 119.070 0.151 0.000 2.390 87 H HA -0.103 4.756 4.556 0.506 0.000 0.298 87 H C 1.966 177.409 175.328 0.191 0.000 1.106 87 H CA 1.436 57.606 56.048 0.204 0.000 1.297 87 H CB 0.056 29.980 29.762 0.269 0.000 1.375 87 H HN 0.176 nan 8.280 nan 0.000 0.509 88 T N 0.797 115.531 114.554 0.300 0.000 2.777 88 T HA -0.091 4.561 4.350 0.503 0.000 0.266 88 T C 2.152 177.049 174.700 0.329 0.000 1.040 88 T CA 0.743 63.008 62.100 0.276 0.000 1.141 88 T CB -0.139 68.871 68.868 0.236 0.000 0.868 88 T HN 0.215 nan 8.240 nan 0.000 0.444 89 L N 1.164 122.566 121.223 0.298 0.000 2.046 89 L HA -0.118 4.524 4.340 0.503 0.000 0.208 89 L C 2.577 179.578 176.870 0.218 0.000 1.077 89 L CA 1.003 55.999 54.840 0.260 0.000 0.747 89 L CB -0.679 41.476 42.059 0.160 0.000 0.896 89 L HN 0.221 nan 8.230 nan 0.000 0.432 90 N N 0.167 119.019 118.700 0.254 0.000 2.104 90 N HA -0.244 4.798 4.740 0.503 0.000 0.190 90 N C 1.714 177.407 175.510 0.305 0.000 1.024 90 N CA 1.454 54.685 53.050 0.302 0.000 0.853 90 N CB -0.227 38.462 38.487 0.338 0.000 1.008 90 N HN 0.424 nan 8.380 nan 0.000 0.424 91 E N 1.039 121.412 120.200 0.288 0.000 2.033 91 E HA -0.209 4.443 4.350 0.503 0.000 0.199 91 E C 1.900 178.624 176.600 0.208 0.000 1.011 91 E CA 1.268 57.836 56.400 0.279 0.000 0.815 91 E CB 0.050 29.904 29.700 0.257 0.000 0.755 91 E HN 0.050 nan 8.360 nan 0.000 0.451 92 K N 0.794 121.294 120.400 0.166 0.000 2.097 92 K HA -0.162 4.460 4.320 0.503 0.000 0.205 92 K C 2.312 178.901 176.600 -0.019 0.000 1.050 92 K CA 1.165 57.458 56.287 0.010 0.000 0.938 92 K CB -0.215 32.145 32.500 -0.233 0.000 0.718 92 K HN 0.089 nan 8.250 nan 0.000 0.442 93 R N 0.413 120.936 120.500 0.038 0.000 2.066 93 R HA -0.011 4.631 4.340 0.503 0.000 0.232 93 R C 2.430 178.871 176.300 0.235 0.000 1.131 93 R CA 1.274 57.397 56.100 0.039 0.000 0.955 93 R CB -0.179 30.098 30.300 -0.037 0.000 0.851 93 R HN 0.165 nan 8.270 nan 0.000 0.432 94 I N 0.712 121.507 120.570 0.374 0.000 2.315 94 I HA -0.269 4.203 4.170 0.503 0.000 0.248 94 I C 2.351 178.611 176.117 0.238 0.000 1.117 94 I CA 0.849 62.427 61.300 0.463 0.000 1.404 94 I CB -0.202 38.060 38.000 0.437 0.000 1.071 94 I HN 0.278 nan 8.210 nan 0.000 0.419 95 L N 0.816 122.084 121.223 0.074 0.000 2.046 95 L HA -0.231 4.411 4.340 0.503 0.000 0.208 95 L C 2.680 179.537 176.870 -0.021 0.000 1.077 95 L CA 1.765 56.552 54.840 -0.089 0.000 0.747 95 L CB -0.367 41.635 42.059 -0.094 0.000 0.896 95 L HN 0.427 nan 8.230 nan 0.000 0.432 96 Q N -0.914 118.892 119.800 0.011 0.000 2.369 96 Q HA -0.025 4.617 4.340 0.503 0.000 0.206 96 Q C 1.733 177.768 176.000 0.058 0.000 0.963 96 Q CA 1.287 57.089 55.803 -0.001 0.000 0.894 96 Q CB -0.307 28.403 28.738 -0.047 0.000 0.965 96 Q HN 0.338 nan 8.270 nan 0.000 0.475 97 A N 1.058 123.970 122.820 0.153 0.000 1.984 97 A HA 0.251 4.873 4.320 0.503 0.000 0.214 97 A C 1.132 178.971 177.584 0.425 0.000 1.173 97 A CA 0.443 52.622 52.037 0.238 0.000 0.673 97 A CB -0.369 18.742 19.000 0.186 0.000 0.830 97 A HN 0.346 nan 8.150 nan 0.000 0.453 98 V N -1.350 118.796 119.914 0.386 0.000 3.264 98 V HA 0.443 4.865 4.120 0.503 0.000 0.304 98 V C -0.149 176.106 176.094 0.268 0.000 1.086 98 V CA -0.583 61.931 62.300 0.357 0.000 1.090 98 V CB 1.107 33.085 31.823 0.258 0.000 1.112 98 V HN 0.461 nan 8.190 nan 0.000 0.472 99 N N 0.959 119.855 118.700 0.326 0.000 2.905 99 N HA 0.348 5.389 4.740 0.503 0.000 0.255 99 N C -2.297 173.278 175.510 0.109 0.000 1.199 99 N CA -0.243 52.915 53.050 0.180 0.000 0.911 99 N CB 1.673 40.258 38.487 0.163 0.000 1.550 99 N HN 0.741 nan 8.380 nan 0.000 0.599 100 F N 4.279 124.096 119.950 -0.221 0.000 2.654 100 F HA 0.558 5.376 4.527 0.485 0.000 0.308 100 F C -1.748 173.864 175.800 -0.314 0.000 1.108 100 F CA -1.571 56.196 58.000 -0.389 0.000 0.957 100 F CB 1.706 40.304 39.000 -0.671 0.000 1.309 100 F HN 0.204 nan 8.300 nan 0.000 0.446 101 P HA -0.081 nan 4.420 nan 0.000 0.225 101 P C 0.388 177.338 177.300 -0.583 0.000 1.148 101 P CA 1.397 63.938 63.100 -0.930 0.000 0.779 101 P CB 0.031 30.867 31.700 -1.441 0.000 0.780 102 F N -0.635 119.249 119.950 -0.110 0.000 2.668 102 F HA 0.353 4.923 4.527 0.072 0.000 0.301 102 F C 0.907 176.801 175.800 0.157 0.000 1.106 102 F CA -0.813 57.229 58.000 0.070 0.000 1.289 102 F CB -0.328 38.754 39.000 0.136 0.000 1.006 102 F HN -0.243 nan 8.300 nan 0.000 0.535 103 L N 0.842 122.225 121.223 0.267 0.000 2.354 103 L HA 0.608 5.249 4.340 0.503 0.000 0.269 103 L C -0.173 176.783 176.870 0.144 0.000 1.005 103 L CA -1.537 53.449 54.840 0.245 0.000 0.819 103 L CB 2.258 44.456 42.059 0.231 0.000 1.311 103 L HN -0.206 nan 8.230 nan 0.000 0.423 104 V N -0.404 119.594 119.914 0.139 0.000 2.715 104 V HA 0.249 4.671 4.120 0.503 0.000 0.299 104 V C 0.169 176.288 176.094 0.041 0.000 1.054 104 V CA -0.850 61.508 62.300 0.096 0.000 1.077 104 V CB 0.170 32.063 31.823 0.118 0.000 0.972 104 V HN 0.662 nan 8.190 nan 0.000 0.484 105 K N 3.300 123.724 120.400 0.040 0.000 2.339 105 K HA 0.402 5.024 4.320 0.503 0.000 0.286 105 K C -0.592 176.001 176.600 -0.012 0.000 1.050 105 K CA -0.568 55.723 56.287 0.007 0.000 0.956 105 K CB 1.195 33.701 32.500 0.011 0.000 0.990 105 K HN 0.637 nan 8.250 nan 0.000 0.475 106 L N 3.924 125.116 121.223 -0.051 0.000 2.278 106 L HA 0.069 4.711 4.340 0.503 0.000 0.287 106 L C 0.850 177.614 176.870 -0.177 0.000 1.072 106 L CA 0.608 55.403 54.840 -0.074 0.000 0.819 106 L CB 0.653 42.674 42.059 -0.063 0.000 1.176 106 L HN 0.603 nan 8.230 nan 0.000 0.435 107 E N 4.331 124.351 120.200 -0.300 0.000 2.216 107 E HA 0.163 4.815 4.350 0.503 0.000 0.192 107 E C -0.521 175.442 176.600 -1.062 0.000 0.973 107 E CA 0.843 56.794 56.400 -0.749 0.000 0.851 107 E CB 0.298 29.358 29.700 -1.066 0.000 0.804 107 E HN 0.534 nan 8.360 nan 0.000 0.477 108 F N -0.858 119.047 119.950 -0.075 0.000 2.745 108 F HA 0.381 5.213 4.527 0.508 0.000 0.316 108 F C -0.483 175.359 175.800 0.070 0.000 1.155 108 F CA -1.103 56.912 58.000 0.025 0.000 0.937 108 F CB 1.565 40.635 39.000 0.116 0.000 1.361 108 F HN -0.300 nan 8.300 nan 0.000 0.472 109 S N 0.488 116.434 115.700 0.410 0.000 2.543 109 S HA 0.888 5.660 4.470 0.503 0.000 0.274 109 S C -1.488 173.377 174.600 0.441 0.000 1.149 109 S CA -0.856 57.492 58.200 0.247 0.000 0.866 109 S CB 2.162 65.365 63.200 0.005 0.000 1.111 109 S HN 1.079 nan 8.310 nan 0.000 0.457 110 F N -1.250 118.906 119.950 0.344 0.000 3.122 110 F HA 0.888 5.716 4.527 0.502 0.000 0.325 110 F C -1.581 174.486 175.800 0.444 0.000 1.162 110 F CA -1.164 57.013 58.000 0.296 0.000 0.876 110 F CB 0.681 39.762 39.000 0.135 0.000 1.429 110 F HN 0.917 nan 8.300 nan 0.000 0.484 111 K N -0.535 120.165 120.400 0.500 0.000 2.579 111 K HA 0.695 5.316 4.320 0.503 0.000 0.284 111 K C -2.332 174.480 176.600 0.353 0.000 0.990 111 K CA -0.906 55.573 56.287 0.320 0.000 0.880 111 K CB 2.808 35.364 32.500 0.093 0.000 1.488 111 K HN 0.742 nan 8.250 nan 0.000 0.425 112 D N -0.927 119.627 120.400 0.257 0.000 2.801 112 D HA 0.192 5.134 4.640 0.503 0.000 0.277 112 D C 0.103 176.462 176.300 0.098 0.000 1.125 112 D CA -0.808 53.321 54.000 0.216 0.000 1.102 112 D CB 0.196 41.162 40.800 0.278 0.000 1.400 112 D HN 0.621 nan 8.370 nan 0.000 0.601 113 N N -0.864 117.886 118.700 0.083 0.000 2.149 113 N HA -0.132 4.910 4.740 0.503 0.000 0.188 113 N C 1.153 176.665 175.510 0.003 0.000 1.019 113 N CA 1.309 54.385 53.050 0.043 0.000 0.857 113 N CB -0.025 38.488 38.487 0.043 0.000 0.997 113 N HN 0.212 nan 8.380 nan 0.000 0.426 114 S N -0.433 115.266 115.700 -0.002 0.000 2.475 114 S HA 0.156 4.927 4.470 0.503 0.000 0.224 114 S C 0.288 174.784 174.600 -0.173 0.000 1.042 114 S CA 0.068 58.232 58.200 -0.060 0.000 0.935 114 S CB 0.299 63.485 63.200 -0.023 0.000 0.801 114 S HN 0.300 nan 8.310 nan 0.000 0.509 115 N N 0.074 118.629 118.700 -0.242 0.000 2.902 115 N HA 0.494 5.536 4.740 0.503 0.000 0.268 115 N C -1.566 173.530 175.510 -0.690 0.000 1.450 115 N CA -0.578 52.163 53.050 -0.515 0.000 0.819 115 N CB 1.003 39.085 38.487 -0.675 0.000 1.540 115 N HN 0.009 nan 8.380 nan 0.000 0.545 116 L N 0.568 121.226 121.223 -0.940 0.000 2.346 116 L HA 0.567 5.209 4.340 0.503 0.000 0.274 116 L C -1.299 174.982 176.870 -0.981 0.000 1.007 116 L CA -0.732 53.502 54.840 -1.011 0.000 0.818 116 L CB 1.018 42.296 42.059 -1.302 0.000 1.284 116 L HN 0.466 nan 8.230 nan 0.000 0.424 117 Y N 1.870 121.893 120.300 -0.462 0.000 2.512 117 Y HA 0.657 5.507 4.550 0.501 0.000 0.348 117 Y C -0.281 175.464 175.900 -0.258 0.000 0.990 117 Y CA -0.751 57.044 58.100 -0.509 0.000 1.033 117 Y CB 2.398 40.114 38.460 -1.239 0.000 1.259 117 Y HN 0.393 nan 8.280 nan 0.000 0.461 118 M N 3.190 122.795 119.600 0.008 0.000 2.124 118 M HA 0.380 5.162 4.480 0.503 0.000 0.280 118 M C -1.680 174.643 176.300 0.039 0.000 0.954 118 M CA -0.604 54.733 55.300 0.062 0.000 0.958 118 M CB 1.801 34.463 32.600 0.102 0.000 1.611 118 M HN 0.318 nan 8.290 nan 0.000 0.449 119 V N 5.002 124.954 119.914 0.064 0.000 2.334 119 V HA 0.396 4.818 4.120 0.503 0.000 0.267 119 V C 0.130 176.244 176.094 0.034 0.000 1.040 119 V CA -0.065 62.263 62.300 0.046 0.000 0.866 119 V CB 0.718 32.594 31.823 0.088 0.000 1.019 119 V HN 0.889 nan 8.190 nan 0.000 0.468 120 M N 2.566 122.225 119.600 0.099 0.000 2.705 120 M HA 0.471 5.253 4.480 0.503 0.000 0.272 120 M C 0.324 176.792 176.300 0.281 0.000 1.172 120 M CA -0.524 54.849 55.300 0.122 0.000 0.901 120 M CB 1.066 33.735 32.600 0.115 0.000 1.516 120 M HN 0.571 nan 8.290 nan 0.000 0.530 121 E N 0.503 120.854 120.200 0.252 0.000 2.259 121 E HA 0.042 4.694 4.350 0.503 0.000 0.281 121 E C -1.549 175.207 176.600 0.260 0.000 1.037 121 E CA -0.367 56.220 56.400 0.313 0.000 0.854 121 E CB 0.636 30.455 29.700 0.198 0.000 1.051 121 E HN 0.459 nan 8.360 nan 0.000 0.409 122 Y N 5.169 125.572 120.300 0.172 0.000 2.587 122 Y HA 0.150 5.012 4.550 0.520 0.000 0.344 122 Y C -0.925 175.036 175.900 0.102 0.000 1.061 122 Y CA -0.295 57.879 58.100 0.122 0.000 1.370 122 Y CB 0.351 38.876 38.460 0.108 0.000 1.163 122 Y HN 0.248 nan 8.280 nan 0.000 0.527 123 V N 8.575 128.271 119.914 -0.362 0.000 2.353 123 V HA 0.239 4.661 4.120 0.503 0.000 0.264 123 V C 1.110 176.927 176.094 -0.462 0.000 1.049 123 V CA 0.260 62.396 62.300 -0.272 0.000 0.896 123 V CB 0.158 31.953 31.823 -0.046 0.000 1.025 123 V HN 1.027 nan 8.190 nan 0.000 0.475 124 A N 4.391 126.891 122.820 -0.533 0.000 1.972 124 A HA -0.033 4.589 4.320 0.503 0.000 0.219 124 A C 2.249 179.715 177.584 -0.197 0.000 1.169 124 A CA 1.685 53.462 52.037 -0.434 0.000 0.635 124 A CB -0.581 17.979 19.000 -0.733 0.000 0.810 124 A HN 0.932 nan 8.150 nan 0.000 0.446 125 G N -1.096 107.601 108.800 -0.171 0.000 2.498 125 G HA2 0.349 4.611 3.960 0.503 0.000 0.219 125 G HA3 0.349 4.611 3.960 0.503 0.000 0.219 125 G C 1.079 175.965 174.900 -0.023 0.000 1.119 125 G CA 0.771 45.840 45.100 -0.052 0.000 0.766 125 G HN 1.739 nan 8.290 nan 0.000 0.552 126 G N -0.721 107.882 108.800 -0.328 0.000 2.757 126 G HA2 -0.130 4.132 3.960 0.503 0.000 0.638 126 G HA3 -0.130 4.132 3.960 0.503 0.000 0.638 126 G C -0.452 174.363 174.900 -0.142 0.000 1.344 126 G CA -0.350 44.327 45.100 -0.705 0.000 0.855 126 G HN 0.480 nan 8.290 nan 0.000 0.537 127 E N -0.389 119.758 120.200 -0.089 0.000 2.373 127 E HA 0.390 5.042 4.350 0.503 0.000 0.263 127 E C 1.680 178.397 176.600 0.195 0.000 1.073 127 E CA -0.157 56.310 56.400 0.111 0.000 0.894 127 E CB 1.077 30.882 29.700 0.176 0.000 1.008 127 E HN 0.562 nan 8.360 nan 0.000 0.420 128 M N 2.654 122.369 119.600 0.192 0.000 2.117 128 M HA -0.147 4.635 4.480 0.503 0.000 0.262 128 M C 1.816 178.244 176.300 0.214 0.000 1.065 128 M CA 1.478 56.895 55.300 0.196 0.000 1.114 128 M CB -0.091 32.534 32.600 0.041 0.000 1.361 128 M HN 0.720 nan 8.290 nan 0.000 0.408 129 F N 0.931 120.901 119.950 0.033 0.000 2.063 129 F HA -0.322 4.503 4.527 0.497 0.000 0.298 129 F C 2.205 177.987 175.800 -0.030 0.000 1.105 129 F CA 2.449 60.449 58.000 0.000 0.000 1.215 129 F CB -0.766 38.242 39.000 0.014 0.000 0.972 129 F HN 0.181 nan 8.300 nan 0.000 0.483 130 S N -0.467 115.260 115.700 0.045 0.000 2.359 130 S HA -0.234 4.538 4.470 0.503 0.000 0.224 130 S C 1.874 176.311 174.600 -0.271 0.000 1.035 130 S CA 1.430 59.530 58.200 -0.166 0.000 1.018 130 S CB -0.678 62.412 63.200 -0.183 0.000 0.876 130 S HN 0.563 nan 8.310 nan 0.000 0.448 131 H N 0.234 119.274 119.070 -0.050 0.000 2.357 131 H HA 0.044 4.901 4.556 0.501 0.000 0.301 131 H C 2.250 177.527 175.328 -0.086 0.000 1.082 131 H CA 1.231 57.243 56.048 -0.059 0.000 1.342 131 H CB -0.611 29.105 29.762 -0.075 0.000 1.389 131 H HN 0.254 nan 8.280 nan 0.000 0.511 132 L N 1.081 122.279 121.223 -0.040 0.000 2.093 132 L HA -0.104 4.538 4.340 0.503 0.000 0.208 132 L C 2.488 179.139 176.870 -0.366 0.000 1.085 132 L CA 1.223 55.815 54.840 -0.414 0.000 0.755 132 L CB -0.189 41.490 42.059 -0.634 0.000 0.904 132 L HN -0.060 nan 8.230 nan 0.000 0.435 133 R N -0.119 120.140 120.500 -0.402 0.000 2.061 133 R HA -0.145 4.497 4.340 0.503 0.000 0.230 133 R C 2.405 178.563 176.300 -0.235 0.000 1.140 133 R CA 1.798 57.657 56.100 -0.401 0.000 0.940 133 R CB -0.858 29.080 30.300 -0.604 0.000 0.839 133 R HN 0.441 nan 8.270 nan 0.000 0.429 134 R N 0.734 121.123 120.500 -0.185 0.000 2.083 134 R HA -0.090 4.551 4.340 0.503 0.000 0.237 134 R C 2.264 178.527 176.300 -0.062 0.000 1.137 134 R CA 1.732 57.773 56.100 -0.100 0.000 0.951 134 R CB -0.376 29.885 30.300 -0.066 0.000 0.851 134 R HN 0.176 nan 8.270 nan 0.000 0.434 135 I N -0.301 120.242 120.570 -0.044 0.000 2.676 135 I HA -0.033 4.439 4.170 0.503 0.000 0.259 135 I C 1.811 177.904 176.117 -0.039 0.000 1.194 135 I CA 1.048 62.347 61.300 -0.001 0.000 1.473 135 I CB -0.021 38.037 38.000 0.096 0.000 1.096 135 I HN 0.709 nan 8.210 nan 0.000 0.443 136 G N 1.637 110.371 108.800 -0.111 0.000 4.165 136 G HA2 -0.277 3.985 3.960 0.503 0.000 0.211 136 G HA3 -0.277 3.985 3.960 0.503 0.000 0.211 136 G C 0.512 175.319 174.900 -0.154 0.000 1.469 136 G CA 0.155 45.189 45.100 -0.110 0.000 0.964 136 G HN 0.511 nan 8.290 nan 0.000 0.613 137 R N -1.020 119.399 120.500 -0.136 0.000 2.716 137 R HA 0.725 5.366 4.340 0.503 0.000 0.271 137 R C -1.588 174.713 176.300 0.000 0.000 1.028 137 R CA -0.978 55.029 56.100 -0.156 0.000 0.883 137 R CB 0.659 30.942 30.300 -0.028 0.000 1.250 137 R HN 0.319 nan 8.270 nan 0.000 0.465 138 F N 0.721 120.654 119.950 -0.029 0.000 2.507 138 F HA 0.483 5.310 4.527 0.500 0.000 0.327 138 F C 0.576 176.393 175.800 0.028 0.000 1.068 138 F CA -1.255 56.715 58.000 -0.050 0.000 0.965 138 F CB 2.162 41.059 39.000 -0.173 0.000 1.192 138 F HN 0.728 nan 8.300 nan 0.000 0.476 139 S N 0.508 116.362 115.700 0.255 0.000 2.592 139 S HA 0.182 4.953 4.470 0.503 0.000 0.271 139 S C 0.926 175.627 174.600 0.168 0.000 1.326 139 S CA -0.623 57.676 58.200 0.164 0.000 1.024 139 S CB 0.959 64.218 63.200 0.097 0.000 0.921 139 S HN 0.676 nan 8.310 nan 0.000 0.527 140 E N 1.567 121.854 120.200 0.145 0.000 2.065 140 E HA -0.173 4.478 4.350 0.503 0.000 0.201 140 E C -0.806 175.843 176.600 0.081 0.000 1.016 140 E CA 1.739 58.258 56.400 0.198 0.000 0.818 140 E CB -1.615 28.223 29.700 0.229 0.000 0.749 140 E HN 0.577 nan 8.360 nan 0.000 0.453 141 P HA -0.180 nan 4.420 nan 0.000 0.216 141 P C 1.153 178.399 177.300 -0.090 0.000 1.150 141 P CA 1.349 64.371 63.100 -0.130 0.000 0.837 141 P CB -0.082 31.539 31.700 -0.132 0.000 0.786 142 H N -0.933 118.037 119.070 -0.166 0.000 2.363 142 H HA -0.017 4.836 4.556 0.495 0.000 0.301 142 H C 1.853 177.034 175.328 -0.244 0.000 1.074 142 H CA 0.995 56.862 56.048 -0.300 0.000 1.354 142 H CB -0.045 29.516 29.762 -0.335 0.000 1.397 142 H HN -0.015 nan 8.280 nan 0.000 0.516 143 A N 1.395 124.300 122.820 0.141 0.000 1.877 143 A HA -0.187 4.435 4.320 0.503 0.000 0.216 143 A C 2.375 180.110 177.584 0.253 0.000 1.186 143 A CA 1.467 53.675 52.037 0.286 0.000 0.620 143 A CB -0.688 18.522 19.000 0.351 0.000 0.822 143 A HN 0.479 nan 8.150 nan 0.000 0.443 144 R N -1.555 118.996 120.500 0.086 0.000 2.127 144 R HA -0.194 4.448 4.340 0.503 0.000 0.238 144 R C 1.902 178.183 176.300 -0.031 0.000 1.134 144 R CA 1.882 57.856 56.100 -0.209 0.000 0.975 144 R CB -0.473 29.299 30.300 -0.878 0.000 0.865 144 R HN 0.498 nan 8.270 nan 0.000 0.447 145 F N 0.617 120.423 119.950 -0.240 0.000 2.095 145 F HA -0.226 4.626 4.527 0.540 0.000 0.298 145 F C 1.366 177.056 175.800 -0.183 0.000 1.104 145 F CA 1.434 59.246 58.000 -0.313 0.000 1.232 145 F CB -0.523 38.158 39.000 -0.533 0.000 0.987 145 F HN -0.007 nan 8.300 nan 0.000 0.475 146 Y N 0.247 120.465 120.300 -0.138 0.000 2.314 146 Y HA 0.099 4.942 4.550 0.489 0.000 0.293 146 Y C 2.582 178.429 175.900 -0.087 0.000 1.129 146 Y CA 0.461 58.431 58.100 -0.217 0.000 1.201 146 Y CB -1.599 36.849 38.460 -0.019 0.000 0.999 146 Y HN 0.157 nan 8.280 nan 0.000 0.541 147 A N 0.463 123.446 122.820 0.272 0.000 1.845 147 A HA -0.137 4.485 4.320 0.503 0.000 0.215 147 A C 2.557 180.360 177.584 0.365 0.000 1.195 147 A CA 2.164 54.439 52.037 0.397 0.000 0.616 147 A CB -1.374 18.032 19.000 0.677 0.000 0.832 147 A HN 0.364 nan 8.150 nan 0.000 0.443 148 A N -0.652 122.384 122.820 0.360 0.000 1.971 148 A HA -0.326 4.296 4.320 0.503 0.000 0.222 148 A C 2.102 179.816 177.584 0.217 0.000 1.182 148 A CA 2.103 54.294 52.037 0.256 0.000 0.649 148 A CB -0.737 18.146 19.000 -0.194 0.000 0.818 148 A HN 0.722 nan 8.150 nan 0.000 0.458 149 Q N -1.214 118.526 119.800 -0.100 0.000 2.172 149 Q HA -0.039 4.602 4.340 0.503 0.000 0.200 149 Q C 1.770 177.692 176.000 -0.129 0.000 0.964 149 Q CA 0.958 56.532 55.803 -0.381 0.000 0.855 149 Q CB -0.138 28.097 28.738 -0.838 0.000 0.918 149 Q HN 0.625 nan 8.270 nan 0.000 0.444 150 I N -0.166 120.347 120.570 -0.095 0.000 2.716 150 I HA -0.123 4.348 4.170 0.503 0.000 0.259 150 I C 2.179 178.154 176.117 -0.236 0.000 1.172 150 I CA 0.630 61.766 61.300 -0.273 0.000 1.478 150 I CB -0.809 36.950 38.000 -0.400 0.000 1.104 150 I HN 0.015 nan 8.210 nan 0.000 0.439 151 V N 1.290 121.270 119.914 0.110 0.000 2.261 151 V HA -0.258 4.164 4.120 0.503 0.000 0.246 151 V C 2.609 178.868 176.094 0.274 0.000 1.047 151 V CA 1.667 64.147 62.300 0.301 0.000 1.015 151 V CB -0.421 31.562 31.823 0.267 0.000 0.642 151 V HN 0.291 nan 8.190 nan 0.000 0.446 152 L N -0.448 120.961 121.223 0.309 0.000 2.046 152 L HA -0.176 4.465 4.340 0.503 0.000 0.208 152 L C 2.600 179.676 176.870 0.343 0.000 1.077 152 L CA 2.066 57.137 54.840 0.384 0.000 0.747 152 L CB -1.305 41.154 42.059 0.668 0.000 0.896 152 L HN 0.377 nan 8.230 nan 0.000 0.432 153 T N -0.090 114.707 114.554 0.406 0.000 2.759 153 T HA -0.160 4.492 4.350 0.503 0.000 0.269 153 T C 1.689 176.458 174.700 0.115 0.000 1.042 153 T CA 1.275 63.512 62.100 0.229 0.000 1.140 153 T CB -0.237 68.817 68.868 0.311 0.000 0.864 153 T HN 0.071 nan 8.240 nan 0.000 0.455 154 F N 1.367 121.234 119.950 -0.138 0.000 2.206 154 F HA 0.138 4.978 4.527 0.523 0.000 0.298 154 F C 2.469 178.041 175.800 -0.380 0.000 1.090 154 F CA 0.051 57.746 58.000 -0.507 0.000 1.323 154 F CB -0.872 37.609 39.000 -0.864 0.000 1.028 154 F HN 0.245 nan 8.300 nan 0.000 0.492 155 E N -0.888 119.424 120.200 0.186 0.000 2.153 155 E HA -0.277 4.375 4.350 0.503 0.000 0.194 155 E C 2.116 178.750 176.600 0.057 0.000 0.988 155 E CA 1.131 57.635 56.400 0.173 0.000 0.811 155 E CB -0.254 29.540 29.700 0.156 0.000 0.746 155 E HN 0.472 nan 8.360 nan 0.000 0.466 156 Y N 0.838 121.022 120.300 -0.192 0.000 2.153 156 Y HA -0.097 4.768 4.550 0.525 0.000 0.289 156 Y C 1.998 177.744 175.900 -0.257 0.000 1.119 156 Y CA 1.274 59.178 58.100 -0.327 0.000 1.116 156 Y CB -0.520 37.426 38.460 -0.856 0.000 1.004 156 Y HN -0.065 nan 8.280 nan 0.000 0.501 157 L N -0.122 120.937 121.223 -0.273 0.000 1.978 157 L HA -0.368 4.274 4.340 0.503 0.000 0.218 157 L C 2.603 179.359 176.870 -0.190 0.000 1.075 157 L CA 1.996 56.673 54.840 -0.271 0.000 0.767 157 L CB -1.085 40.947 42.059 -0.046 0.000 0.890 157 L HN 0.369 nan 8.230 nan 0.000 0.434 158 H N -0.481 118.484 119.070 -0.176 0.000 2.422 158 H HA -0.138 4.726 4.556 0.513 0.000 0.298 158 H C 2.585 177.808 175.328 -0.174 0.000 1.098 158 H CA 1.464 57.423 56.048 -0.148 0.000 1.315 158 H CB -0.661 29.085 29.762 -0.026 0.000 1.382 158 H HN 0.443 nan 8.280 nan 0.000 0.523 159 S N 0.258 115.911 115.700 -0.078 0.000 2.442 159 S HA -0.095 4.677 4.470 0.503 0.000 0.236 159 S C 1.541 175.995 174.600 -0.242 0.000 1.007 159 S CA 0.781 58.895 58.200 -0.143 0.000 0.965 159 S CB -0.240 62.864 63.200 -0.161 0.000 0.773 159 S HN 0.121 nan 8.310 nan 0.000 0.504 160 L N 2.035 123.027 121.223 -0.386 0.000 2.685 160 L HA 0.345 4.987 4.340 0.503 0.000 0.233 160 L C 0.072 176.718 176.870 -0.374 0.000 1.173 160 L CA 0.207 54.752 54.840 -0.491 0.000 0.961 160 L CB -0.977 40.497 42.059 -0.974 0.000 1.217 160 L HN 0.218 nan 8.230 nan 0.000 0.478 161 D N -0.928 119.325 120.400 -0.244 0.000 2.870 161 D HA -0.197 4.744 4.640 0.503 0.000 0.228 161 D C 0.008 176.187 176.300 -0.201 0.000 1.147 161 D CA 0.499 54.380 54.000 -0.197 0.000 0.757 161 D CB -0.760 39.932 40.800 -0.180 0.000 1.091 161 D HN 0.092 nan 8.370 nan 0.000 0.429 162 L N 0.362 121.472 121.223 -0.187 0.000 2.344 162 L HA 0.590 5.232 4.340 0.503 0.000 0.272 162 L C 0.576 177.423 176.870 -0.039 0.000 1.035 162 L CA -0.681 54.091 54.840 -0.114 0.000 0.807 162 L CB 1.587 43.568 42.059 -0.130 0.000 1.237 162 L HN -0.005 nan 8.230 nan 0.000 0.442 163 I N 1.643 122.199 120.570 -0.024 0.000 2.498 163 I HA 0.155 4.627 4.170 0.503 0.000 0.290 163 I C -0.145 175.993 176.117 0.035 0.000 1.032 163 I CA -0.653 60.620 61.300 -0.045 0.000 1.073 163 I CB 2.079 40.024 38.000 -0.091 0.000 1.251 163 I HN 0.563 nan 8.210 nan 0.000 0.426 164 Y N 6.122 126.340 120.300 -0.137 0.000 2.206 164 Y HA 0.035 4.909 4.550 0.540 0.000 0.292 164 Y C 1.557 177.395 175.900 -0.104 0.000 1.123 164 Y CA 1.149 59.143 58.100 -0.175 0.000 1.142 164 Y CB 0.153 38.506 38.460 -0.178 0.000 1.006 164 Y HN 0.553 nan 8.280 nan 0.000 0.518 165 R N -0.103 120.230 120.500 -0.279 0.000 4.000 165 R HA -0.236 4.405 4.340 0.503 0.000 0.362 165 R C -0.594 175.514 176.300 -0.319 0.000 1.183 165 R CA 1.132 57.078 56.100 -0.257 0.000 1.011 165 R CB -1.941 28.282 30.300 -0.129 0.000 1.501 165 R HN 0.385 nan 8.270 nan 0.000 0.553 166 D N 0.008 120.016 120.400 -0.653 0.000 3.118 166 D HA 0.128 5.070 4.640 0.503 0.000 0.352 166 D C -1.059 175.107 176.300 -0.224 0.000 1.498 166 D CA -0.406 53.367 54.000 -0.380 0.000 0.759 166 D CB 0.330 40.944 40.800 -0.309 0.000 1.251 166 D HN 0.023 nan 8.370 nan 0.000 0.504 167 L N 2.311 123.533 121.223 -0.002 0.000 2.418 167 L HA 0.339 4.981 4.340 0.503 0.000 0.274 167 L C -0.072 176.540 176.870 -0.429 0.000 1.135 167 L CA 0.759 55.671 54.840 0.121 0.000 0.870 167 L CB -0.094 42.175 42.059 0.350 0.000 1.154 167 L HN 0.177 nan 8.230 nan 0.000 0.462 168 K N 3.009 123.186 120.400 -0.371 0.000 2.625 168 K HA 0.415 5.037 4.320 0.503 0.000 0.284 168 K C -2.835 173.685 176.600 -0.132 0.000 0.984 168 K CA -1.487 54.448 56.287 -0.588 0.000 0.865 168 K CB 0.779 32.932 32.500 -0.578 0.000 1.468 168 K HN 0.021 nan 8.250 nan 0.000 0.407 169 P HA -0.178 nan 4.420 nan 0.000 0.217 169 P C 0.279 177.659 177.300 0.133 0.000 1.148 169 P CA 1.432 64.612 63.100 0.134 0.000 0.828 169 P CB 0.177 32.039 31.700 0.270 0.000 0.783 170 E N -1.229 118.991 120.200 0.033 0.000 2.204 170 E HA -0.108 4.544 4.350 0.503 0.000 0.194 170 E C 1.268 177.871 176.600 0.006 0.000 0.989 170 E CA 0.853 57.215 56.400 -0.063 0.000 0.824 170 E CB -0.626 28.930 29.700 -0.240 0.000 0.756 170 E HN 0.257 nan 8.360 nan 0.000 0.477 171 N N -0.340 118.371 118.700 0.020 0.000 2.280 171 N HA 0.105 5.146 4.740 0.503 0.000 0.192 171 N C -0.545 175.023 175.510 0.095 0.000 1.109 171 N CA 0.203 53.296 53.050 0.071 0.000 0.855 171 N CB 0.509 39.059 38.487 0.106 0.000 0.974 171 N HN 0.115 nan 8.380 nan 0.000 0.482 172 L N 1.255 122.519 121.223 0.068 0.000 2.296 172 L HA 0.476 5.118 4.340 0.503 0.000 0.286 172 L C -0.296 176.609 176.870 0.058 0.000 1.023 172 L CA -0.504 54.361 54.840 0.042 0.000 0.812 172 L CB 1.548 43.595 42.059 -0.020 0.000 1.223 172 L HN -0.223 nan 8.230 nan 0.000 0.421 173 L N 3.899 125.164 121.223 0.070 0.000 2.330 173 L HA 0.573 5.215 4.340 0.503 0.000 0.271 173 L C -0.295 176.610 176.870 0.058 0.000 1.013 173 L CA -0.800 54.091 54.840 0.086 0.000 0.816 173 L CB 2.332 44.462 42.059 0.118 0.000 1.287 173 L HN 0.405 nan 8.230 nan 0.000 0.435 174 I N 1.266 121.878 120.570 0.071 0.000 2.354 174 I HA 0.254 4.726 4.170 0.503 0.000 0.292 174 I C -0.493 175.653 176.117 0.048 0.000 0.989 174 I CA -0.579 60.769 61.300 0.079 0.000 1.188 174 I CB 1.301 39.373 38.000 0.119 0.000 1.342 174 I HN 0.582 nan 8.210 nan 0.000 0.457 175 D N 4.846 125.287 120.400 0.069 0.000 2.478 175 D HA 0.137 5.079 4.640 0.503 0.000 0.263 175 D C 0.657 176.946 176.300 -0.018 0.000 1.153 175 D CA -0.506 53.500 54.000 0.010 0.000 1.038 175 D CB 0.723 41.555 40.800 0.054 0.000 1.120 175 D HN 0.470 nan 8.370 nan 0.000 0.564 176 Q N -1.155 118.596 119.800 -0.081 0.000 2.217 176 Q HA -0.258 4.383 4.340 0.503 0.000 0.209 176 Q C 1.471 177.479 176.000 0.013 0.000 0.988 176 Q CA 1.507 57.269 55.803 -0.067 0.000 0.878 176 Q CB -0.121 28.585 28.738 -0.053 0.000 0.909 176 Q HN 0.598 nan 8.270 nan 0.000 0.424 177 Q N -0.806 119.048 119.800 0.089 0.000 2.280 177 Q HA 0.093 4.734 4.340 0.503 0.000 0.202 177 Q C 0.367 176.512 176.000 0.241 0.000 0.903 177 Q CA 0.366 56.272 55.803 0.173 0.000 0.948 177 Q CB 0.411 29.277 28.738 0.214 0.000 1.058 177 Q HN 0.474 nan 8.270 nan 0.000 0.493 178 G N 0.479 109.354 108.800 0.126 0.000 2.143 178 G HA2 -0.300 3.962 3.960 0.503 0.000 0.248 178 G HA3 -0.300 3.962 3.960 0.503 0.000 0.248 178 G C -0.529 174.484 174.900 0.189 0.000 0.991 178 G CA 0.323 45.476 45.100 0.088 0.000 0.689 178 G HN 0.368 nan 8.290 nan 0.000 0.522 179 Y N -0.537 119.903 120.300 0.232 0.000 2.453 179 Y HA 0.677 5.481 4.550 0.424 0.000 0.326 179 Y C 1.072 177.030 175.900 0.096 0.000 1.186 179 Y CA -1.411 56.796 58.100 0.178 0.000 1.200 179 Y CB 0.750 39.291 38.460 0.135 0.000 1.247 179 Y HN 0.030 nan 8.280 nan 0.000 0.482 180 I N 2.298 122.928 120.570 0.100 0.000 2.638 180 I HA 0.118 4.590 4.170 0.503 0.000 0.286 180 I C -0.411 175.789 176.117 0.138 0.000 1.088 180 I CA -0.491 60.820 61.300 0.019 0.000 1.397 180 I CB 0.859 38.775 38.000 -0.139 0.000 1.414 180 I HN 0.516 nan 8.210 nan 0.000 0.566 181 Q N 5.027 124.898 119.800 0.118 0.000 2.444 181 Q HA 0.299 4.941 4.340 0.503 0.000 0.251 181 Q C -1.045 175.041 176.000 0.144 0.000 0.939 181 Q CA -0.541 55.357 55.803 0.158 0.000 0.740 181 Q CB 2.154 30.970 28.738 0.131 0.000 1.308 181 Q HN 0.304 nan 8.270 nan 0.000 0.461 182 V N 3.281 123.296 119.914 0.168 0.000 2.470 182 V HA 0.266 4.688 4.120 0.503 0.000 0.276 182 V C 0.910 177.175 176.094 0.286 0.000 1.040 182 V CA 0.298 62.687 62.300 0.148 0.000 1.008 182 V CB 0.455 32.305 31.823 0.045 0.000 0.990 182 V HN 0.809 nan 8.190 nan 0.000 0.477 183 T N 0.955 115.669 114.554 0.267 0.000 2.844 183 T HA 0.538 5.190 4.350 0.503 0.000 0.274 183 T C -0.222 174.717 174.700 0.398 0.000 0.991 183 T CA -0.633 61.660 62.100 0.323 0.000 0.983 183 T CB 1.051 70.043 68.868 0.206 0.000 1.310 183 T HN 0.568 nan 8.240 nan 0.000 0.596 184 D N -0.252 120.358 120.400 0.350 0.000 3.908 184 D HA -0.159 4.783 4.640 0.503 0.000 0.237 184 D C -1.176 175.317 176.300 0.321 0.000 1.091 184 D CA 0.275 54.428 54.000 0.255 0.000 1.147 184 D CB -1.195 39.660 40.800 0.093 0.000 0.857 184 D HN 0.530 nan 8.370 nan 0.000 0.410 185 F N 0.774 120.814 119.950 0.149 0.000 2.923 185 F HA 0.412 5.221 4.527 0.470 0.000 0.314 185 F C 1.966 177.795 175.800 0.049 0.000 1.196 185 F CA 0.038 58.148 58.000 0.184 0.000 1.320 185 F CB 0.727 39.866 39.000 0.231 0.000 0.953 185 F HN 0.353 nan 8.300 nan 0.000 0.505 186 G N -0.725 108.062 108.800 -0.020 0.000 2.534 186 G HA2 -0.187 4.075 3.960 0.503 0.000 0.217 186 G HA3 -0.187 4.075 3.960 0.503 0.000 0.217 186 G C 1.017 175.700 174.900 -0.361 0.000 1.128 186 G CA 0.660 45.641 45.100 -0.198 0.000 0.784 186 G HN 0.280 nan 8.290 nan 0.000 0.542 187 F N 0.661 120.538 119.950 -0.122 0.000 2.688 187 F HA 0.564 5.392 4.527 0.503 0.000 0.310 187 F C 1.286 176.999 175.800 -0.145 0.000 1.098 187 F CA -1.541 56.294 58.000 -0.276 0.000 1.228 187 F CB -0.033 38.771 39.000 -0.326 0.000 1.042 187 F HN 0.110 nan 8.300 nan 0.000 0.557 188 A N 1.436 124.328 122.820 0.120 0.000 2.477 188 A HA 0.415 5.037 4.320 0.503 0.000 0.246 188 A C 0.319 178.035 177.584 0.219 0.000 1.078 188 A CA 0.118 52.263 52.037 0.181 0.000 0.770 188 A CB 0.201 19.440 19.000 0.399 0.000 1.011 188 A HN 0.263 nan 8.150 nan 0.000 0.494 189 K N 1.592 122.085 120.400 0.156 0.000 2.513 189 K HA 0.332 4.954 4.320 0.503 0.000 0.251 189 K C -0.788 175.845 176.600 0.054 0.000 0.939 189 K CA -0.618 55.754 56.287 0.142 0.000 0.793 189 K CB 1.615 34.182 32.500 0.112 0.000 1.241 189 K HN 0.786 nan 8.250 nan 0.000 0.431 190 R N 3.488 124.014 120.500 0.044 0.000 2.220 190 R HA 0.317 4.959 4.340 0.503 0.000 0.340 190 R C -1.309 174.952 176.300 -0.065 0.000 1.076 190 R CA -0.270 55.770 56.100 -0.100 0.000 0.920 190 R CB 0.474 30.582 30.300 -0.319 0.000 1.062 190 R HN 0.244 nan 8.270 nan 0.000 0.469 191 V N 4.688 124.541 119.914 -0.101 0.000 2.623 191 V HA 0.318 4.740 4.120 0.503 0.000 0.304 191 V C -0.636 175.381 176.094 -0.129 0.000 1.054 191 V CA -0.991 61.248 62.300 -0.103 0.000 0.882 191 V CB 2.041 33.778 31.823 -0.143 0.000 1.002 191 V HN 0.679 nan 8.190 nan 0.000 0.424 192 K N 2.982 123.321 120.400 -0.102 0.000 2.265 192 K HA 0.737 5.359 4.320 0.503 0.000 0.267 192 K C 0.374 176.912 176.600 -0.104 0.000 0.994 192 K CA 0.296 56.524 56.287 -0.099 0.000 0.860 192 K CB 1.680 34.140 32.500 -0.068 0.000 1.099 192 K HN 1.230 nan 8.250 nan 0.000 0.448 193 G N 2.174 110.896 108.800 -0.130 0.000 2.661 193 G HA2 -0.202 4.060 3.960 0.503 0.000 0.685 193 G HA3 -0.202 4.060 3.960 0.503 0.000 0.685 193 G C -0.848 173.894 174.900 -0.263 0.000 1.298 193 G CA -1.047 43.965 45.100 -0.147 0.000 0.855 193 G HN 0.592 nan 8.290 nan 0.000 0.560 194 R N -0.635 119.662 120.500 -0.338 0.000 2.827 194 R HA 0.540 5.182 4.340 0.503 0.000 0.269 194 R C 0.510 176.215 176.300 -0.991 0.000 1.048 194 R CA 0.893 56.607 56.100 -0.643 0.000 1.173 194 R CB 0.596 30.501 30.300 -0.657 0.000 1.070 194 R HN 0.705 nan 8.270 nan 0.000 0.498 195 T N 0.079 113.820 114.554 -1.355 0.000 2.883 195 T HA 0.491 5.142 4.350 0.503 0.000 0.301 195 T C -1.389 172.410 174.700 -1.502 0.000 1.158 195 T CA -0.687 60.672 62.100 -1.234 0.000 1.007 195 T CB 0.772 69.199 68.868 -0.736 0.000 1.186 195 T HN 0.450 nan 8.240 nan 0.000 0.499 199 C N 2.344 121.467 119.300 -0.295 0.000 3.171 199 C HA 1.003 5.765 4.460 0.503 0.000 0.308 199 C C 0.666 175.377 174.990 -0.466 0.000 1.334 199 C CA 0.628 59.270 59.018 -0.627 0.000 1.473 199 C CB 1.497 28.776 27.740 -0.768 0.000 1.866 199 C HN 1.208 nan 8.230 nan 0.000 0.465 200 G N 1.630 110.133 108.800 -0.494 0.000 2.500 200 G HA2 0.077 4.338 3.960 0.503 0.000 0.209 200 G HA3 0.077 4.338 3.960 0.503 0.000 0.209 200 G C -0.800 174.143 174.900 0.071 0.000 1.283 200 G CA -0.130 44.923 45.100 -0.077 0.000 0.960 200 G HN 0.892 nan 8.290 nan 0.000 0.528 201 T N 2.550 117.182 114.554 0.131 0.000 2.792 201 T HA 0.596 5.248 4.350 0.503 0.000 0.280 201 T C -1.276 173.578 174.700 0.257 0.000 0.990 201 T CA -0.490 61.722 62.100 0.187 0.000 0.960 201 T CB 2.191 71.169 68.868 0.184 0.000 0.939 201 T HN 0.337 nan 8.240 nan 0.000 0.439 202 P HA -0.233 nan 4.420 nan 0.000 0.221 202 P C 1.252 178.726 177.300 0.291 0.000 1.160 202 P CA 1.381 64.676 63.100 0.325 0.000 0.933 202 P CB 0.216 32.011 31.700 0.159 0.000 0.793 203 E N -2.730 117.631 120.200 0.269 0.000 2.267 203 E HA -0.181 4.471 4.350 0.503 0.000 0.197 203 E C 1.209 177.860 176.600 0.085 0.000 0.998 203 E CA 1.104 57.621 56.400 0.195 0.000 0.830 203 E CB -0.611 29.194 29.700 0.174 0.000 0.751 203 E HN 0.495 nan 8.360 nan 0.000 0.491 204 Y N -0.571 119.870 120.300 0.235 0.000 2.507 204 Y HA 0.245 5.101 4.550 0.509 0.000 0.254 204 Y C 0.185 176.249 175.900 0.273 0.000 1.171 204 Y CA -0.358 57.903 58.100 0.269 0.000 1.238 204 Y CB 0.349 38.929 38.460 0.201 0.000 1.148 204 Y HN -0.117 nan 8.280 nan 0.000 0.525 205 L N 1.016 122.396 121.223 0.261 0.000 2.410 205 L HA 0.302 4.944 4.340 0.503 0.000 0.273 205 L C 0.734 177.489 176.870 -0.192 0.000 1.152 205 L CA -0.558 54.292 54.840 0.017 0.000 0.855 205 L CB 0.464 42.483 42.059 -0.068 0.000 1.129 205 L HN 0.118 nan 8.230 nan 0.000 0.463 206 A N 5.440 127.949 122.820 -0.519 0.000 2.332 206 A HA 0.405 5.027 4.320 0.503 0.000 0.258 206 A C -1.622 175.452 177.584 -0.849 0.000 1.087 206 A CA -1.270 50.072 52.037 -1.160 0.000 0.802 206 A CB 0.224 18.716 19.000 -0.847 0.000 1.042 206 A HN 0.599 nan 8.150 nan 0.000 0.489 207 P HA -0.171 nan 4.420 nan 0.000 0.215 207 P C 0.781 177.840 177.300 -0.402 0.000 1.153 207 P CA 1.716 64.474 63.100 -0.571 0.000 0.853 207 P CB 0.069 31.451 31.700 -0.530 0.000 0.788 208 E N -0.396 119.576 120.200 -0.379 0.000 2.130 208 E HA -0.183 4.468 4.350 0.503 0.000 0.196 208 E C 1.987 178.443 176.600 -0.241 0.000 0.998 208 E CA 1.130 57.387 56.400 -0.238 0.000 0.806 208 E CB -0.989 28.608 29.700 -0.172 0.000 0.738 208 E HN 0.296 nan 8.360 nan 0.000 0.459 209 I N 0.346 120.663 120.570 -0.422 0.000 2.202 209 I HA -0.191 4.281 4.170 0.503 0.000 0.242 209 I C 2.466 178.390 176.117 -0.320 0.000 1.091 209 I CA 0.804 61.822 61.300 -0.470 0.000 1.368 209 I CB -0.294 37.285 38.000 -0.701 0.000 1.058 209 I HN 0.146 nan 8.210 nan 0.000 0.410 210 I N 1.004 121.356 120.570 -0.363 0.000 2.394 210 I HA -0.192 4.280 4.170 0.503 0.000 0.251 210 I C 1.790 177.758 176.117 -0.248 0.000 1.136 210 I CA 1.751 62.825 61.300 -0.376 0.000 1.425 210 I CB -0.297 37.422 38.000 -0.467 0.000 1.079 210 I HN 0.088 nan 8.210 nan 0.000 0.425 211 L N 1.055 122.158 121.223 -0.200 0.000 2.693 211 L HA 0.117 4.759 4.340 0.503 0.000 0.242 211 L C 0.925 177.759 176.870 -0.060 0.000 1.157 211 L CA 0.144 54.909 54.840 -0.124 0.000 0.929 211 L CB -0.982 41.005 42.059 -0.120 0.000 1.103 211 L HN 0.260 nan 8.230 nan 0.000 0.430 212 S N 0.891 116.565 115.700 -0.044 0.000 3.491 212 S HA -0.227 4.545 4.470 0.503 0.000 0.371 212 S C 1.083 175.759 174.600 0.127 0.000 0.980 212 S CA 1.352 59.583 58.200 0.051 0.000 1.204 212 S CB -1.016 62.200 63.200 0.025 0.000 0.915 212 S HN 0.762 nan 8.310 nan 0.000 0.482 213 K N 0.437 120.908 120.400 0.119 0.000 2.593 213 K HA 0.485 5.107 4.320 0.503 0.000 0.208 213 K C 0.642 177.348 176.600 0.178 0.000 1.051 213 K CA 0.006 56.381 56.287 0.147 0.000 1.111 213 K CB 0.260 32.792 32.500 0.055 0.000 0.849 213 K HN 0.645 nan 8.250 nan 0.000 0.479 214 G N 1.322 110.218 108.800 0.160 0.000 2.825 214 G HA2 -0.237 4.025 3.960 0.503 0.000 0.686 214 G HA3 -0.237 4.025 3.960 0.503 0.000 0.686 214 G C -0.784 173.965 174.900 -0.251 0.000 1.362 214 G CA 0.014 44.835 45.100 -0.465 0.000 0.975 214 G HN 0.577 nan 8.290 nan 0.000 0.594 215 Y N -0.310 119.696 120.300 -0.489 0.000 2.744 215 Y HA 0.825 5.675 4.550 0.501 0.000 0.330 215 Y C -0.136 175.575 175.900 -0.315 0.000 1.263 215 Y CA -0.942 56.967 58.100 -0.317 0.000 1.065 215 Y CB 0.518 38.826 38.460 -0.253 0.000 1.306 215 Y HN 1.069 nan 8.280 nan 0.000 0.459 216 N N -0.909 117.737 118.700 -0.091 0.000 3.512 216 N HA 0.335 5.376 4.740 0.503 0.000 0.360 216 N C 0.096 175.553 175.510 -0.089 0.000 1.593 216 N CA -0.784 52.170 53.050 -0.160 0.000 0.672 216 N CB 0.353 38.755 38.487 -0.143 0.000 2.105 216 N HN 0.483 nan 8.380 nan 0.000 0.645 217 K N -0.359 119.919 120.400 -0.202 0.000 2.280 217 K HA 0.041 4.663 4.320 0.503 0.000 0.202 217 K C 1.632 178.148 176.600 -0.140 0.000 1.047 217 K CA 1.133 57.192 56.287 -0.380 0.000 0.942 217 K CB -0.698 31.398 32.500 -0.674 0.000 0.739 217 K HN 0.616 nan 8.250 nan 0.000 0.457 218 A N 1.854 124.703 122.820 0.049 0.000 2.084 218 A HA -0.149 4.472 4.320 0.503 0.000 0.221 218 A C 2.385 180.077 177.584 0.179 0.000 1.161 218 A CA 1.796 53.964 52.037 0.219 0.000 0.653 218 A CB -0.864 18.240 19.000 0.173 0.000 0.802 218 A HN 0.212 nan 8.150 nan 0.000 0.457 219 V N -2.485 117.454 119.914 0.041 0.000 2.515 219 V HA -0.164 4.258 4.120 0.503 0.000 0.250 219 V C 1.679 177.804 176.094 0.052 0.000 1.058 219 V CA 2.214 64.514 62.300 -0.001 0.000 1.064 219 V CB -0.770 30.951 31.823 -0.169 0.000 0.675 219 V HN 0.351 nan 8.190 nan 0.000 0.461 220 D N -0.128 120.193 120.400 -0.133 0.000 2.219 220 D HA -0.092 4.850 4.640 0.503 0.000 0.205 220 D C 1.738 177.933 176.300 -0.176 0.000 0.970 220 D CA 1.483 55.251 54.000 -0.386 0.000 0.851 220 D CB -0.290 39.902 40.800 -1.015 0.000 0.943 220 D HN 0.744 nan 8.370 nan 0.000 0.488 221 W N -0.049 121.429 121.300 0.297 0.000 2.576 221 W HA 0.018 4.980 4.660 0.504 0.000 0.270 221 W C 2.253 179.011 176.519 0.398 0.000 1.255 221 W CA -0.442 57.138 57.345 0.392 0.000 1.314 221 W CB -0.316 29.342 29.460 0.331 0.000 1.101 221 W HN 0.046 nan 8.180 nan 0.000 0.595 222 W N 1.444 122.948 121.300 0.339 0.000 2.409 222 W HA -0.088 4.872 4.660 0.501 0.000 0.299 222 W C 1.943 178.615 176.519 0.256 0.000 1.203 222 W CA 2.018 59.512 57.345 0.247 0.000 1.298 222 W CB -0.831 28.715 29.460 0.143 0.000 1.127 222 W HN -0.107 nan 8.180 nan 0.000 0.528 223 A N 1.393 124.549 122.820 0.560 0.000 1.908 223 A HA -0.240 4.382 4.320 0.503 0.000 0.218 223 A C 2.029 179.895 177.584 0.470 0.000 1.181 223 A CA 1.923 54.283 52.037 0.539 0.000 0.627 223 A CB -1.260 18.039 19.000 0.498 0.000 0.818 223 A HN 0.333 nan 8.150 nan 0.000 0.445 224 L N 0.150 121.660 121.223 0.478 0.000 2.042 224 L HA -0.065 4.577 4.340 0.503 0.000 0.210 224 L C 2.415 179.461 176.870 0.293 0.000 1.076 224 L CA 2.250 57.340 54.840 0.417 0.000 0.749 224 L CB -0.929 41.452 42.059 0.536 0.000 0.893 224 L HN 0.322 nan 8.230 nan 0.000 0.432 225 G N -1.425 107.508 108.800 0.221 0.000 2.432 225 G HA2 -0.186 4.076 3.960 0.503 0.000 0.219 225 G HA3 -0.186 4.076 3.960 0.503 0.000 0.219 225 G C 1.462 176.340 174.900 -0.037 0.000 1.135 225 G CA 1.057 46.184 45.100 0.046 0.000 0.767 225 G HN 0.356 nan 8.290 nan 0.000 0.550 226 V N 0.446 120.319 119.914 -0.068 0.000 2.323 226 V HA -0.063 4.358 4.120 0.503 0.000 0.244 226 V C 2.592 178.735 176.094 0.081 0.000 1.041 226 V CA 1.358 63.568 62.300 -0.151 0.000 1.025 226 V CB -0.506 31.092 31.823 -0.376 0.000 0.656 226 V HN 0.340 nan 8.190 nan 0.000 0.451 227 L N 0.299 121.714 121.223 0.319 0.000 1.956 227 L HA -0.214 4.428 4.340 0.503 0.000 0.216 227 L C 2.267 179.268 176.870 0.218 0.000 1.073 227 L CA 2.146 57.205 54.840 0.364 0.000 0.762 227 L CB -0.572 41.684 42.059 0.327 0.000 0.889 227 L HN 0.199 nan 8.230 nan 0.000 0.433 228 I N -1.740 118.928 120.570 0.163 0.000 2.185 228 I HA -0.405 4.067 4.170 0.503 0.000 0.246 228 I C 2.367 178.487 176.117 0.005 0.000 1.088 228 I CA 1.902 63.237 61.300 0.059 0.000 1.347 228 I CB -0.476 37.474 38.000 -0.084 0.000 1.041 228 I HN 0.408 nan 8.210 nan 0.000 0.415 229 Y N 1.375 121.627 120.300 -0.078 0.000 2.114 229 Y HA -0.311 4.539 4.550 0.500 0.000 0.284 229 Y C 2.610 178.489 175.900 -0.035 0.000 1.143 229 Y CA 2.165 60.251 58.100 -0.024 0.000 1.135 229 Y CB -0.323 38.110 38.460 -0.046 0.000 0.980 229 Y HN 0.163 nan 8.280 nan 0.000 0.499 230 E N -0.555 119.788 120.200 0.238 0.000 2.204 230 E HA -0.220 4.432 4.350 0.503 0.000 0.195 230 E C 2.047 178.632 176.600 -0.026 0.000 0.990 230 E CA 1.288 57.755 56.400 0.111 0.000 0.821 230 E CB -0.113 29.680 29.700 0.154 0.000 0.750 230 E HN 0.550 nan 8.360 nan 0.000 0.477 231 M N -0.192 119.409 119.600 0.001 0.000 2.073 231 M HA -0.059 4.722 4.480 0.503 0.000 0.259 231 M C 2.517 178.778 176.300 -0.066 0.000 1.079 231 M CA 1.412 56.667 55.300 -0.074 0.000 1.131 231 M CB -0.201 32.513 32.600 0.190 0.000 1.316 231 M HN 0.158 nan 8.290 nan 0.000 0.415 232 A N 0.013 122.831 122.820 -0.002 0.000 1.972 232 A HA 0.015 4.637 4.320 0.503 0.000 0.219 232 A C 2.145 179.843 177.584 0.191 0.000 1.169 232 A CA 1.979 54.037 52.037 0.036 0.000 0.635 232 A CB -0.653 18.197 19.000 -0.251 0.000 0.810 232 A HN 0.547 nan 8.150 nan 0.000 0.446 233 A N -2.940 119.896 122.820 0.026 0.000 2.229 233 A HA 0.455 5.077 4.320 0.503 0.000 0.211 233 A C 1.820 179.267 177.584 -0.228 0.000 1.193 233 A CA 1.097 53.039 52.037 -0.159 0.000 0.879 233 A CB -0.297 18.197 19.000 -0.843 0.000 0.911 233 A HN 1.810 nan 8.150 nan 0.000 0.492 234 G N -1.827 106.861 108.800 -0.186 0.000 2.176 234 G HA2 -0.257 4.005 3.960 0.503 0.000 0.253 234 G HA3 -0.257 4.005 3.960 0.503 0.000 0.253 234 G C 0.044 174.967 174.900 0.038 0.000 0.979 234 G CA 0.755 45.802 45.100 -0.088 0.000 0.641 234 G HN 1.644 nan 8.290 nan 0.000 0.530 235 Y N -2.833 117.472 120.300 0.007 0.000 2.581 235 Y HA 0.731 5.583 4.550 0.505 0.000 0.337 235 Y C -3.062 172.941 175.900 0.172 0.000 1.108 235 Y CA -3.116 54.982 58.100 -0.004 0.000 1.033 235 Y CB 0.260 38.643 38.460 -0.128 0.000 1.318 235 Y HN 0.041 nan 8.280 nan 0.000 0.459 236 P HA 0.114 nan 4.420 nan 0.000 0.269 236 P C -1.954 175.307 177.300 -0.065 0.000 1.209 236 P CA -1.114 62.037 63.100 0.086 0.000 0.776 236 P CB 0.677 32.450 31.700 0.123 0.000 0.876 237 P HA -0.038 nan 4.420 nan 0.000 0.226 237 P C -0.484 176.050 177.300 -1.276 0.000 1.153 237 P CA 1.341 63.533 63.100 -1.512 0.000 0.777 237 P CB 0.152 30.574 31.700 -2.129 0.000 0.794 238 F N 1.075 120.923 119.950 -0.170 0.000 2.579 238 F HA 0.449 5.277 4.527 0.501 0.000 0.325 238 F C -0.170 175.638 175.800 0.014 0.000 1.162 238 F CA -1.287 56.632 58.000 -0.135 0.000 0.946 238 F CB 1.154 40.101 39.000 -0.087 0.000 1.211 238 F HN -0.221 nan 8.300 nan 0.000 0.447 239 F N 0.747 120.734 119.950 0.062 0.000 2.631 239 F HA 1.017 5.845 4.527 0.503 0.000 0.308 239 F C -0.863 174.947 175.800 0.016 0.000 1.097 239 F CA -1.438 56.586 58.000 0.040 0.000 0.952 239 F CB 1.387 40.407 39.000 0.034 0.000 1.307 239 F HN 0.710 nan 8.300 nan 0.000 0.450 240 A N 1.238 124.180 122.820 0.203 0.000 2.467 240 A HA 0.490 5.111 4.320 0.503 0.000 0.301 240 A C -0.664 176.990 177.584 0.117 0.000 1.126 240 A CA -0.431 51.661 52.037 0.092 0.000 0.632 240 A CB 0.534 19.522 19.000 -0.020 0.000 1.331 240 A HN 0.727 nan 8.150 nan 0.000 0.482 241 D N 0.100 120.536 120.400 0.059 0.000 2.271 241 D HA 0.042 4.983 4.640 0.503 0.000 0.206 241 D C 0.423 176.730 176.300 0.011 0.000 0.967 241 D CA 1.315 55.342 54.000 0.045 0.000 0.867 241 D CB 0.364 41.184 40.800 0.034 0.000 0.960 241 D HN 0.595 nan 8.370 nan 0.000 0.509 242 Q N -0.119 119.668 119.800 -0.022 0.000 2.365 242 Q HA 0.344 4.986 4.340 0.503 0.000 0.269 242 Q C -2.646 173.267 176.000 -0.145 0.000 1.061 242 Q CA -1.812 53.956 55.803 -0.058 0.000 0.816 242 Q CB 2.717 31.428 28.738 -0.045 0.000 1.325 242 Q HN -0.312 nan 8.270 nan 0.000 0.446 243 P HA -0.235 nan 4.420 nan 0.000 0.217 243 P C 1.439 178.223 177.300 -0.860 0.000 1.151 243 P CA 1.949 64.722 63.100 -0.546 0.000 0.849 243 P CB -0.135 31.288 31.700 -0.462 0.000 0.787 244 I N -2.377 117.938 120.570 -0.424 0.000 2.264 244 I HA -0.298 4.174 4.170 0.503 0.000 0.248 244 I C 1.847 177.878 176.117 -0.143 0.000 1.111 244 I CA 1.700 62.883 61.300 -0.196 0.000 1.382 244 I CB -1.109 36.878 38.000 -0.022 0.000 1.060 244 I HN -0.015 nan 8.210 nan 0.000 0.418 245 Q N 1.362 121.074 119.800 -0.146 0.000 2.172 245 Q HA -0.027 4.614 4.340 0.503 0.000 0.200 245 Q C 2.366 178.314 176.000 -0.087 0.000 0.964 245 Q CA 1.630 57.380 55.803 -0.087 0.000 0.855 245 Q CB -0.165 28.532 28.738 -0.068 0.000 0.918 245 Q HN 0.635 nan 8.270 nan 0.000 0.444 246 I N -0.375 120.106 120.570 -0.148 0.000 2.193 246 I HA -0.250 4.222 4.170 0.503 0.000 0.240 246 I C 1.786 177.896 176.117 -0.011 0.000 1.084 246 I CA 0.987 62.241 61.300 -0.077 0.000 1.365 246 I CB -0.450 37.482 38.000 -0.113 0.000 1.064 246 I HN 0.121 nan 8.210 nan 0.000 0.410 247 Y N 1.263 121.539 120.300 -0.040 0.000 2.151 247 Y HA -0.290 4.561 4.550 0.502 0.000 0.284 247 Y C 2.624 178.456 175.900 -0.113 0.000 1.166 247 Y CA 1.347 59.394 58.100 -0.087 0.000 1.163 247 Y CB -1.153 37.266 38.460 -0.067 0.000 0.974 247 Y HN 0.293 nan 8.280 nan 0.000 0.511 248 E N 0.423 120.667 120.200 0.074 0.000 2.085 248 E HA -0.218 4.433 4.350 0.503 0.000 0.194 248 E C 2.035 178.613 176.600 -0.038 0.000 0.994 248 E CA 1.582 57.986 56.400 0.007 0.000 0.801 248 E CB 0.012 29.711 29.700 -0.002 0.000 0.743 248 E HN 0.435 nan 8.360 nan 0.000 0.453 249 K N 0.109 120.486 120.400 -0.040 0.000 2.025 249 K HA -0.113 4.509 4.320 0.503 0.000 0.207 249 K C 2.278 178.718 176.600 -0.268 0.000 1.049 249 K CA 1.343 57.611 56.287 -0.033 0.000 0.933 249 K CB -0.192 32.375 32.500 0.112 0.000 0.714 249 K HN 0.214 nan 8.250 nan 0.000 0.438 250 I N 1.436 121.712 120.570 -0.490 0.000 2.118 250 I HA -0.285 4.187 4.170 0.503 0.000 0.241 250 I C 2.314 178.180 176.117 -0.418 0.000 1.070 250 I CA 1.437 62.258 61.300 -0.798 0.000 1.327 250 I CB -0.580 37.174 38.000 -0.409 0.000 1.034 250 I HN 0.022 nan 8.210 nan 0.000 0.405 251 V N -1.515 118.250 119.914 -0.249 0.000 3.305 251 V HA -0.104 4.318 4.120 0.503 0.000 0.269 251 V C 2.379 178.406 176.094 -0.112 0.000 1.157 251 V CA 1.471 63.663 62.300 -0.181 0.000 1.157 251 V CB -0.888 30.849 31.823 -0.142 0.000 0.772 251 V HN 0.534 nan 8.190 nan 0.000 0.498 252 S N 0.876 116.520 115.700 -0.094 0.000 2.406 252 S HA 0.192 4.964 4.470 0.503 0.000 0.228 252 S C 1.763 176.362 174.600 -0.002 0.000 1.020 252 S CA 0.790 58.968 58.200 -0.036 0.000 0.965 252 S CB -0.816 62.374 63.200 -0.016 0.000 0.798 252 S HN 1.993 nan 8.310 nan 0.000 0.488 253 G N 1.607 110.418 108.800 0.019 0.000 2.351 253 G HA2 -0.203 4.059 3.960 0.503 0.000 0.297 253 G HA3 -0.203 4.059 3.960 0.503 0.000 0.297 253 G C -0.388 174.565 174.900 0.088 0.000 1.054 253 G CA 0.209 45.364 45.100 0.092 0.000 1.123 253 G HN 0.592 nan 8.290 nan 0.000 0.512 254 K N -0.223 120.248 120.400 0.118 0.000 2.637 254 K HA 0.535 5.156 4.320 0.503 0.000 0.248 254 K C -0.713 175.908 176.600 0.034 0.000 0.971 254 K CA -0.754 55.563 56.287 0.051 0.000 0.858 254 K CB 2.832 35.347 32.500 0.024 0.000 1.170 254 K HN 0.109 nan 8.250 nan 0.000 0.443 255 V N 3.464 123.306 119.914 -0.120 0.000 2.735 255 V HA 0.495 4.917 4.120 0.503 0.000 0.310 255 V C -0.509 175.319 176.094 -0.443 0.000 1.061 255 V CA -1.037 61.041 62.300 -0.370 0.000 0.913 255 V CB 2.008 33.479 31.823 -0.586 0.000 1.005 255 V HN 0.577 nan 8.190 nan 0.000 0.428 256 R N 2.927 123.175 120.500 -0.419 0.000 2.460 256 R HA 0.606 5.248 4.340 0.503 0.000 0.303 256 R C -1.342 174.777 176.300 -0.301 0.000 0.968 256 R CA -0.546 55.389 56.100 -0.275 0.000 0.889 256 R CB 1.266 31.485 30.300 -0.135 0.000 1.123 256 R HN 0.466 nan 8.270 nan 0.000 0.455 257 F N 2.369 122.266 119.950 -0.089 0.000 2.443 257 F HA 0.429 5.257 4.527 0.501 0.000 0.335 257 F C -1.511 174.002 175.800 -0.478 0.000 1.104 257 F CA -2.544 55.292 58.000 -0.274 0.000 1.013 257 F CB 0.963 39.874 39.000 -0.148 0.000 1.136 257 F HN 0.253 nan 8.300 nan 0.000 0.470 258 P HA 0.023 nan 4.420 nan 0.000 0.265 258 P C 0.531 177.547 177.300 -0.474 0.000 1.187 258 P CA 0.233 62.929 63.100 -0.674 0.000 0.766 258 P CB 0.582 31.476 31.700 -1.342 0.000 0.820 259 S N 1.099 116.703 115.700 -0.161 0.000 2.442 259 S HA -0.213 4.559 4.470 0.503 0.000 0.236 259 S C 1.259 175.875 174.600 0.026 0.000 1.007 259 S CA 1.289 59.467 58.200 -0.036 0.000 0.965 259 S CB -1.248 61.968 63.200 0.028 0.000 0.773 259 S HN 0.721 nan 8.310 nan 0.000 0.504 260 H N -1.153 117.910 119.070 -0.011 0.000 2.536 260 H HA 0.435 5.292 4.556 0.502 0.000 0.276 260 H C -0.354 175.096 175.328 0.204 0.000 1.019 260 H CA -0.663 55.427 56.048 0.070 0.000 1.159 260 H CB -0.437 29.363 29.762 0.064 0.000 1.373 260 H HN 0.200 nan 8.280 nan 0.000 0.584 261 F N 2.789 122.565 119.950 -0.290 0.000 2.410 261 F HA 0.231 5.061 4.527 0.505 0.000 0.348 261 F C 0.808 176.488 175.800 -0.199 0.000 1.106 261 F CA -1.635 56.174 58.000 -0.319 0.000 1.163 261 F CB 0.933 39.650 39.000 -0.471 0.000 1.129 261 F HN 0.282 nan 8.300 nan 0.000 0.516 262 S N 1.226 116.902 115.700 -0.041 0.000 2.589 262 S HA 0.105 4.877 4.470 0.503 0.000 0.265 262 S C 1.170 175.717 174.600 -0.088 0.000 1.342 262 S CA -0.131 58.053 58.200 -0.026 0.000 1.005 262 S CB 0.746 63.959 63.200 0.022 0.000 0.909 262 S HN 0.613 nan 8.310 nan 0.000 0.555 263 S N 0.527 116.201 115.700 -0.043 0.000 2.383 263 S HA -0.132 4.640 4.470 0.503 0.000 0.227 263 S C 1.099 175.659 174.600 -0.066 0.000 1.026 263 S CA 1.097 59.263 58.200 -0.057 0.000 0.981 263 S CB -0.758 62.434 63.200 -0.014 0.000 0.818 263 S HN 0.760 nan 8.310 nan 0.000 0.472 264 D N 1.427 121.826 120.400 -0.001 0.000 2.117 264 D HA -0.009 4.933 4.640 0.503 0.000 0.197 264 D C 1.837 178.106 176.300 -0.051 0.000 0.987 264 D CA 0.622 54.683 54.000 0.102 0.000 0.829 264 D CB -0.435 40.503 40.800 0.229 0.000 0.961 264 D HN 0.299 nan 8.370 nan 0.000 0.460 265 L N 1.111 122.132 121.223 -0.336 0.000 2.109 265 L HA -0.073 4.568 4.340 0.503 0.000 0.207 265 L C 1.788 178.189 176.870 -0.781 0.000 1.086 265 L CA 1.695 56.007 54.840 -0.880 0.000 0.760 265 L CB -0.331 41.070 42.059 -1.096 0.000 0.910 265 L HN -0.156 nan 8.230 nan 0.000 0.437 266 K N -0.307 119.714 120.400 -0.633 0.000 2.097 266 K HA -0.196 4.426 4.320 0.503 0.000 0.206 266 K C 1.679 177.974 176.600 -0.508 0.000 1.049 266 K CA 1.619 57.388 56.287 -0.863 0.000 0.933 266 K CB -0.279 31.855 32.500 -0.609 0.000 0.717 266 K HN 0.588 nan 8.250 nan 0.000 0.442 267 D N 0.462 120.707 120.400 -0.258 0.000 2.323 267 D HA -0.111 4.831 4.640 0.503 0.000 0.209 267 D C 1.756 177.970 176.300 -0.144 0.000 0.973 267 D CA 0.336 54.280 54.000 -0.093 0.000 0.874 267 D CB 0.103 40.925 40.800 0.036 0.000 0.930 267 D HN 0.062 nan 8.370 nan 0.000 0.521 268 L N -0.171 120.818 121.223 -0.391 0.000 2.044 268 L HA -0.062 4.580 4.340 0.503 0.000 0.205 268 L C 1.763 178.388 176.870 -0.408 0.000 1.075 268 L CA 0.898 55.308 54.840 -0.716 0.000 0.747 268 L CB -0.288 41.241 42.059 -0.884 0.000 0.903 268 L HN 0.146 nan 8.230 nan 0.000 0.435 269 L N 0.268 121.276 121.223 -0.358 0.000 2.131 269 L HA -0.173 4.468 4.340 0.503 0.000 0.210 269 L C 2.783 179.678 176.870 0.042 0.000 1.092 269 L CA 1.550 56.320 54.840 -0.117 0.000 0.759 269 L CB -1.017 41.047 42.059 0.009 0.000 0.903 269 L HN 0.230 nan 8.230 nan 0.000 0.435 270 R N -0.621 119.901 120.500 0.036 0.000 2.081 270 R HA -0.145 4.496 4.340 0.503 0.000 0.235 270 R C 2.023 178.294 176.300 -0.049 0.000 1.131 270 R CA 1.674 57.821 56.100 0.079 0.000 0.960 270 R CB -0.465 29.879 30.300 0.073 0.000 0.856 270 R HN 0.526 nan 8.270 nan 0.000 0.436 271 N N 0.218 118.779 118.700 -0.231 0.000 2.106 271 N HA -0.138 4.903 4.740 0.503 0.000 0.188 271 N C 1.509 176.936 175.510 -0.137 0.000 1.029 271 N CA 0.602 53.404 53.050 -0.415 0.000 0.848 271 N CB -0.027 37.669 38.487 -1.318 0.000 1.007 271 N HN -0.013 nan 8.380 nan 0.000 0.423 272 L N 0.744 121.927 121.223 -0.066 0.000 2.093 272 L HA 0.048 4.689 4.340 0.503 0.000 0.208 272 L C 0.639 177.589 176.870 0.133 0.000 1.085 272 L CA 1.357 56.271 54.840 0.123 0.000 0.755 272 L CB -0.337 41.790 42.059 0.114 0.000 0.904 272 L HN 0.220 nan 8.230 nan 0.000 0.435 273 L N 0.243 121.459 121.223 -0.012 0.000 2.923 273 L HA 0.225 4.867 4.340 0.503 0.000 0.231 273 L C -0.110 176.892 176.870 0.220 0.000 1.300 273 L CA -0.319 54.411 54.840 -0.183 0.000 1.184 273 L CB -0.106 41.689 42.059 -0.440 0.000 1.511 273 L HN 0.159 nan 8.230 nan 0.000 0.448 274 Q N -0.119 119.910 119.800 0.382 0.000 2.278 274 Q HA 0.212 4.854 4.340 0.503 0.000 0.257 274 Q C 0.471 176.690 176.000 0.365 0.000 0.928 274 Q CA -0.138 55.848 55.803 0.306 0.000 0.932 274 Q CB 2.029 30.887 28.738 0.200 0.000 1.221 274 Q HN 0.190 nan 8.270 nan 0.000 0.434 275 V N 2.761 122.829 119.914 0.257 0.000 2.358 275 V HA -0.111 4.311 4.120 0.503 0.000 0.246 275 V C 0.723 176.838 176.094 0.035 0.000 1.047 275 V CA 1.699 64.049 62.300 0.083 0.000 1.035 275 V CB -0.308 31.534 31.823 0.032 0.000 0.658 275 V HN 0.885 nan 8.190 nan 0.000 0.452 276 D N 2.551 122.992 120.400 0.068 0.000 2.385 276 D HA -0.015 4.927 4.640 0.503 0.000 0.260 276 D C 1.088 177.433 176.300 0.075 0.000 1.326 276 D CA -0.224 53.808 54.000 0.055 0.000 1.023 276 D CB 0.734 41.571 40.800 0.061 0.000 1.083 276 D HN 0.298 nan 8.370 nan 0.000 0.517 277 L N 2.849 124.104 121.223 0.053 0.000 2.737 277 L HA 0.061 4.702 4.340 0.503 0.000 0.246 277 L C 0.753 177.669 176.870 0.077 0.000 1.153 277 L CA 0.495 55.381 54.840 0.077 0.000 0.920 277 L CB -1.889 40.203 42.059 0.055 0.000 1.090 277 L HN 0.236 nan 8.230 nan 0.000 0.430 278 T N -3.948 110.648 114.554 0.070 0.000 3.054 278 T HA 0.242 4.893 4.350 0.503 0.000 0.255 278 T C 1.200 175.951 174.700 0.085 0.000 1.035 278 T CA -0.157 61.981 62.100 0.064 0.000 0.941 278 T CB 0.327 69.222 68.868 0.045 0.000 1.026 278 T HN 0.404 nan 8.240 nan 0.000 0.533 279 K N 0.509 120.975 120.400 0.110 0.000 2.477 279 K HA 0.249 4.871 4.320 0.503 0.000 0.208 279 K C 0.564 177.282 176.600 0.198 0.000 1.117 279 K CA -0.379 55.992 56.287 0.139 0.000 1.039 279 K CB 1.134 33.700 32.500 0.110 0.000 0.937 279 K HN 0.116 nan 8.250 nan 0.000 0.570 280 R N 1.564 122.187 120.500 0.205 0.000 2.234 280 R HA 0.128 4.770 4.340 0.503 0.000 0.324 280 R C -0.709 175.797 176.300 0.342 0.000 1.054 280 R CA -0.473 55.787 56.100 0.266 0.000 0.912 280 R CB 0.264 30.725 30.300 0.268 0.000 1.030 280 R HN -0.233 nan 8.270 nan 0.000 0.455 281 F N 3.269 123.266 119.950 0.078 0.000 2.635 281 F HA 0.058 4.886 4.527 0.500 0.000 0.379 281 F C 1.744 177.464 175.800 -0.134 0.000 1.094 281 F CA 1.790 59.786 58.000 -0.006 0.000 1.300 281 F CB 0.653 39.664 39.000 0.018 0.000 1.035 281 F HN 0.929 nan 8.300 nan 0.000 0.581 282 G N 2.895 111.532 108.800 -0.272 0.000 2.317 282 G HA2 -0.388 3.874 3.960 0.503 0.000 0.227 282 G HA3 -0.388 3.874 3.960 0.503 0.000 0.227 282 G C 1.105 175.866 174.900 -0.233 0.000 1.042 282 G CA 0.434 45.098 45.100 -0.726 0.000 0.623 282 G HN 0.645 nan 8.290 nan 0.000 0.509 283 N N 0.298 118.996 118.700 -0.002 0.000 2.299 283 N HA 0.339 5.381 4.740 0.503 0.000 0.187 283 N C 1.187 176.712 175.510 0.024 0.000 1.099 283 N CA 0.040 53.133 53.050 0.072 0.000 0.867 283 N CB -0.031 38.541 38.487 0.141 0.000 0.974 283 N HN 0.570 nan 8.380 nan 0.000 0.477 284 L N 0.736 121.948 121.223 -0.018 0.000 2.482 284 L HA 0.147 4.788 4.340 0.503 0.000 0.242 284 L C 1.958 178.797 176.870 -0.053 0.000 1.210 284 L CA -0.762 54.062 54.840 -0.026 0.000 0.819 284 L CB 0.157 42.189 42.059 -0.045 0.000 1.203 284 L HN 0.119 nan 8.230 nan 0.000 0.495 285 K N 0.304 120.678 120.400 -0.042 0.000 2.034 285 K HA -0.227 4.395 4.320 0.503 0.000 0.214 285 K C 0.852 177.412 176.600 -0.067 0.000 1.051 285 K CA 2.065 58.326 56.287 -0.043 0.000 0.931 285 K CB -0.896 31.585 32.500 -0.031 0.000 0.715 285 K HN 0.587 nan 8.250 nan 0.000 0.446 286 D N 1.522 121.862 120.400 -0.099 0.000 2.352 286 D HA 0.074 5.016 4.640 0.503 0.000 0.232 286 D C 1.111 177.321 176.300 -0.150 0.000 1.055 286 D CA 0.853 54.782 54.000 -0.118 0.000 0.891 286 D CB 0.041 40.762 40.800 -0.132 0.000 0.897 286 D HN 0.531 nan 8.370 nan 0.000 0.529 287 G N 1.395 110.107 108.800 -0.148 0.000 2.611 287 G HA2 -0.396 3.865 3.960 0.503 0.000 0.301 287 G HA3 -0.396 3.865 3.960 0.503 0.000 0.301 287 G C 1.014 175.743 174.900 -0.285 0.000 1.233 287 G CA 0.259 45.261 45.100 -0.163 0.000 0.993 287 G HN 0.306 nan 8.290 nan 0.000 0.553 288 V N 2.021 121.771 119.914 -0.272 0.000 3.217 288 V HA 0.019 4.440 4.120 0.503 0.000 0.264 288 V C 2.287 178.161 176.094 -0.366 0.000 1.135 288 V CA 2.347 64.408 62.300 -0.398 0.000 1.142 288 V CB -0.597 31.087 31.823 -0.232 0.000 0.754 288 V HN 0.596 nan 8.190 nan 0.000 0.484 289 N N 0.472 119.000 118.700 -0.287 0.000 2.396 289 N HA -0.106 4.936 4.740 0.503 0.000 0.180 289 N C 1.322 176.686 175.510 -0.243 0.000 1.028 289 N CA 1.317 54.217 53.050 -0.250 0.000 0.893 289 N CB -0.148 38.230 38.487 -0.181 0.000 0.967 289 N HN 0.528 nan 8.380 nan 0.000 0.440 290 D N 0.973 121.161 120.400 -0.354 0.000 2.178 290 D HA -0.053 4.889 4.640 0.503 0.000 0.201 290 D C 2.010 178.132 176.300 -0.297 0.000 0.980 290 D CA 0.606 54.292 54.000 -0.522 0.000 0.842 290 D CB 0.096 40.260 40.800 -1.060 0.000 0.948 290 D HN 0.332 nan 8.370 nan 0.000 0.472 291 I N 0.553 121.012 120.570 -0.185 0.000 2.270 291 I HA -0.145 4.327 4.170 0.503 0.000 0.239 291 I C 2.187 178.426 176.117 0.204 0.000 1.080 291 I CA 0.685 62.069 61.300 0.139 0.000 1.383 291 I CB -0.093 37.914 38.000 0.011 0.000 1.097 291 I HN -0.207 nan 8.210 nan 0.000 0.420 292 K N 0.771 121.085 120.400 -0.145 0.000 2.360 292 K HA -0.132 4.489 4.320 0.503 0.000 0.201 292 K C 0.925 177.611 176.600 0.143 0.000 1.046 292 K CA 0.939 57.075 56.287 -0.252 0.000 0.940 292 K CB -0.157 31.889 32.500 -0.756 0.000 0.748 292 K HN 0.275 nan 8.250 nan 0.000 0.465 293 N N -0.152 118.633 118.700 0.141 0.000 2.203 293 N HA -0.049 4.993 4.740 0.503 0.000 0.207 293 N C -0.362 175.313 175.510 0.274 0.000 1.130 293 N CA 0.062 53.220 53.050 0.179 0.000 0.861 293 N CB 0.276 38.797 38.487 0.056 0.000 1.005 293 N HN 0.223 nan 8.380 nan 0.000 0.507 294 H N 1.397 120.673 119.070 0.343 0.000 2.707 294 H HA 0.067 4.925 4.556 0.504 0.000 0.359 294 H C 0.700 176.241 175.328 0.355 0.000 1.113 294 H CA 0.412 56.690 56.048 0.384 0.000 1.422 294 H CB 1.372 31.440 29.762 0.510 0.000 1.443 294 H HN -0.214 nan 8.280 nan 0.000 0.591 295 K N 3.185 123.528 120.400 -0.094 0.000 2.059 295 K HA -0.231 4.391 4.320 0.503 0.000 0.212 295 K C 1.891 178.667 176.600 0.293 0.000 1.050 295 K CA 1.868 58.182 56.287 0.045 0.000 0.927 295 K CB -0.588 31.838 32.500 -0.123 0.000 0.714 295 K HN 0.621 nan 8.250 nan 0.000 0.447 296 W N 0.127 121.632 121.300 0.341 0.000 2.325 296 W HA -0.161 4.797 4.660 0.497 0.000 0.299 296 W C 1.289 177.811 176.519 0.005 0.000 1.215 296 W CA 1.392 58.778 57.345 0.069 0.000 1.244 296 W CB -0.302 29.082 29.460 -0.127 0.000 1.140 296 W HN 0.024 nan 8.180 nan 0.000 0.523 297 F N 0.244 120.348 119.950 0.256 0.000 2.797 297 F HA 0.191 5.017 4.527 0.499 0.000 0.302 297 F C 2.272 178.070 175.800 -0.003 0.000 1.130 297 F CA 0.672 58.701 58.000 0.048 0.000 1.387 297 F CB -1.150 38.064 39.000 0.356 0.000 1.107 297 F HN -0.068 nan 8.300 nan 0.000 0.577 298 A N -0.087 122.852 122.820 0.199 0.000 2.148 298 A HA -0.250 4.372 4.320 0.503 0.000 0.222 298 A C 2.171 179.767 177.584 0.020 0.000 1.161 298 A CA 2.302 54.407 52.037 0.113 0.000 0.662 298 A CB -1.197 17.851 19.000 0.079 0.000 0.799 298 A HN 0.401 nan 8.150 nan 0.000 0.466 299 T N -3.875 110.646 114.554 -0.055 0.000 3.044 299 T HA 0.132 4.784 4.350 0.503 0.000 0.250 299 T C 0.686 175.290 174.700 -0.161 0.000 1.081 299 T CA 0.585 62.622 62.100 -0.104 0.000 1.040 299 T CB -0.399 68.386 68.868 -0.139 0.000 0.962 299 T HN 0.239 nan 8.240 nan 0.000 0.506 300 T N 3.789 118.204 114.554 -0.232 0.000 2.834 300 T HA 0.226 4.878 4.350 0.503 0.000 0.298 300 T C -0.419 173.978 174.700 -0.506 0.000 0.966 300 T CA -0.272 61.546 62.100 -0.469 0.000 1.141 300 T CB 0.754 69.095 68.868 -0.879 0.000 0.905 300 T HN 0.190 nan 8.240 nan 0.000 0.535 301 D N 2.141 122.335 120.400 -0.344 0.000 2.485 301 D HA 0.201 5.143 4.640 0.503 0.000 0.221 301 D C 0.299 176.525 176.300 -0.124 0.000 1.112 301 D CA -0.962 52.942 54.000 -0.160 0.000 0.911 301 D CB 0.132 40.901 40.800 -0.052 0.000 1.019 301 D HN 0.602 nan 8.370 nan 0.000 0.516 302 W N 2.718 124.037 121.300 0.032 0.000 2.350 302 W HA -0.133 4.818 4.660 0.485 0.000 0.289 302 W C 1.764 178.335 176.519 0.087 0.000 1.215 302 W CA -0.109 57.263 57.345 0.046 0.000 1.236 302 W CB -0.345 29.118 29.460 0.005 0.000 1.130 302 W HN 0.401 nan 8.180 nan 0.000 0.541 303 I N 0.612 121.337 120.570 0.260 0.000 2.202 303 I HA -0.218 4.253 4.170 0.503 0.000 0.242 303 I C 2.626 178.841 176.117 0.163 0.000 1.091 303 I CA 1.794 63.209 61.300 0.192 0.000 1.368 303 I CB -1.361 36.711 38.000 0.121 0.000 1.058 303 I HN -0.030 nan 8.210 nan 0.000 0.410 304 A N 0.276 123.160 122.820 0.107 0.000 1.940 304 A HA -0.184 4.438 4.320 0.503 0.000 0.219 304 A C 2.391 180.040 177.584 0.109 0.000 1.176 304 A CA 1.647 53.727 52.037 0.073 0.000 0.631 304 A CB -0.893 18.132 19.000 0.043 0.000 0.814 304 A HN 0.411 nan 8.150 nan 0.000 0.446 305 I N -2.136 118.530 120.570 0.160 0.000 2.286 305 I HA -0.199 4.273 4.170 0.503 0.000 0.245 305 I C 2.439 178.748 176.117 0.321 0.000 1.104 305 I CA 1.482 62.929 61.300 0.244 0.000 1.397 305 I CB -0.381 37.717 38.000 0.163 0.000 1.072 305 I HN 0.565 nan 8.210 nan 0.000 0.417 306 Y N 2.012 122.417 120.300 0.175 0.000 2.352 306 Y HA -0.222 4.626 4.550 0.496 0.000 0.292 306 Y C 2.311 178.117 175.900 -0.157 0.000 1.136 306 Y CA 1.493 59.608 58.100 0.025 0.000 1.227 306 Y CB -0.284 38.132 38.460 -0.074 0.000 0.991 306 Y HN 0.229 nan 8.280 nan 0.000 0.545 307 Q N 0.085 119.744 119.800 -0.235 0.000 2.425 307 Q HA 0.083 4.725 4.340 0.503 0.000 0.204 307 Q C 0.135 175.945 176.000 -0.317 0.000 0.933 307 Q CA 0.393 55.992 55.803 -0.340 0.000 0.939 307 Q CB 0.190 28.842 28.738 -0.143 0.000 1.044 307 Q HN 0.360 nan 8.270 nan 0.000 0.513 308 R N 0.529 120.866 120.500 -0.271 0.000 3.532 308 R HA -0.176 4.466 4.340 0.503 0.000 0.284 308 R C 0.265 176.458 176.300 -0.179 0.000 1.140 308 R CA 1.108 56.934 56.100 -0.455 0.000 0.768 308 R CB -1.722 28.183 30.300 -0.659 0.000 1.252 308 R HN 0.335 nan 8.270 nan 0.000 0.454 309 K N -0.981 119.401 120.400 -0.030 0.000 2.440 309 K HA 0.238 4.860 4.320 0.503 0.000 0.206 309 K C 0.187 176.828 176.600 0.068 0.000 1.025 309 K CA -0.304 55.986 56.287 0.004 0.000 1.135 309 K CB 0.919 33.407 32.500 -0.021 0.000 0.856 309 K HN -0.015 nan 8.250 nan 0.000 0.502 310 V N 2.621 122.648 119.914 0.189 0.000 2.837 310 V HA 0.098 4.519 4.120 0.503 0.000 0.310 310 V C -0.312 175.827 176.094 0.075 0.000 1.059 310 V CA -0.868 61.528 62.300 0.159 0.000 1.004 310 V CB 1.546 33.526 31.823 0.262 0.000 1.045 310 V HN 0.373 nan 8.190 nan 0.000 0.465 311 E N 2.504 122.643 120.200 -0.103 0.000 2.292 311 E HA 0.432 5.084 4.350 0.503 0.000 0.265 311 E C -0.019 176.262 176.600 -0.532 0.000 1.093 311 E CA -0.033 56.227 56.400 -0.233 0.000 0.922 311 E CB 0.166 29.726 29.700 -0.233 0.000 1.001 311 E HN 0.724 nan 8.360 nan 0.000 0.444 312 A N 5.957 128.460 122.820 -0.529 0.000 2.396 312 A HA 0.223 4.845 4.320 0.503 0.000 0.279 312 A C -1.044 176.073 177.584 -0.779 0.000 1.165 312 A CA -1.269 50.198 52.037 -0.950 0.000 0.824 312 A CB 0.145 18.854 19.000 -0.486 0.000 1.100 312 A HN 0.588 nan 8.150 nan 0.000 0.516 313 P HA -0.101 nan 4.420 nan 0.000 0.219 313 P C -0.034 176.929 177.300 -0.561 0.000 1.146 313 P CA 1.293 63.925 63.100 -0.781 0.000 0.808 313 P CB 0.019 31.087 31.700 -1.052 0.000 0.779 314 F N -0.005 119.566 119.950 -0.632 0.000 2.608 314 F HA 0.533 5.355 4.527 0.491 0.000 0.309 314 F C -1.728 173.937 175.800 -0.225 0.000 1.103 314 F CA -1.404 56.373 58.000 -0.372 0.000 0.954 314 F CB 1.557 40.371 39.000 -0.311 0.000 1.267 314 F HN -0.367 nan 8.300 nan 0.000 0.444 315 I N 7.027 126.955 120.570 -1.070 0.000 2.493 315 I HA 0.268 4.740 4.170 0.503 0.000 0.279 315 I C -2.529 172.962 176.117 -1.044 0.000 1.045 315 I CA -1.659 59.163 61.300 -0.796 0.000 1.106 315 I CB 1.853 39.621 38.000 -0.387 0.000 1.216 315 I HN 0.370 nan 8.210 nan 0.000 0.459 316 P HA 0.175 nan 4.420 nan 0.000 0.271 316 P C -0.619 176.589 177.300 -0.155 0.000 1.226 316 P CA -0.336 62.479 63.100 -0.476 0.000 0.765 316 P CB 1.412 33.084 31.700 -0.048 0.000 0.835 317 K N 3.645 124.018 120.400 -0.045 0.000 2.130 317 K HA 0.551 5.172 4.320 0.503 0.000 0.268 317 K C -0.400 176.349 176.600 0.248 0.000 0.983 317 K CA -0.568 55.781 56.287 0.103 0.000 0.893 317 K CB 0.227 32.749 32.500 0.037 0.000 1.066 317 K HN 0.417 nan 8.250 nan 0.000 0.450 318 F N -0.012 119.947 119.950 0.016 0.000 2.611 318 F HA 0.640 5.479 4.527 0.521 0.000 0.324 318 F C -0.886 174.940 175.800 0.043 0.000 1.061 318 F CA -1.547 56.484 58.000 0.051 0.000 0.954 318 F CB 1.087 40.139 39.000 0.085 0.000 1.301 318 F HN 0.262 nan 8.300 nan 0.000 0.482 319 K N 2.102 122.322 120.400 -0.300 0.000 2.598 319 K HA 0.624 5.246 4.320 0.503 0.000 0.226 319 K C -0.022 176.294 176.600 -0.473 0.000 1.156 319 K CA 0.031 56.093 56.287 -0.374 0.000 1.122 319 K CB 0.402 32.820 32.500 -0.137 0.000 1.739 319 K HN 1.253 nan 8.250 nan 0.000 0.472 320 G N 2.045 110.282 108.800 -0.939 0.000 2.699 320 G HA2 -0.142 4.120 3.960 0.503 0.000 0.686 320 G HA3 -0.142 4.120 3.960 0.503 0.000 0.686 320 G C -2.842 171.950 174.900 -0.179 0.000 1.301 320 G CA -1.325 43.462 45.100 -0.521 0.000 0.816 320 G HN 0.221 nan 8.290 nan 0.000 0.595 321 P HA 0.328 nan 4.420 nan 0.000 0.266 321 P C 1.217 178.433 177.300 -0.141 0.000 1.195 321 P CA 1.858 65.035 63.100 0.129 0.000 0.768 321 P CB 0.668 32.468 31.700 0.166 0.000 0.838 322 G N 1.602 110.103 108.800 -0.498 0.000 2.184 322 G HA2 -0.257 4.004 3.960 0.503 0.000 0.264 322 G HA3 -0.257 4.004 3.960 0.503 0.000 0.264 322 G C 0.108 174.939 174.900 -0.115 0.000 0.975 322 G CA 0.410 45.139 45.100 -0.619 0.000 0.642 322 G HN 0.724 nan 8.290 nan 0.000 0.536 323 D N 1.125 121.608 120.400 0.138 0.000 2.371 323 D HA 0.477 5.419 4.640 0.503 0.000 0.256 323 D C 1.274 177.811 176.300 0.395 0.000 1.193 323 D CA 0.808 54.953 54.000 0.243 0.000 0.881 323 D CB 0.591 41.555 40.800 0.273 0.000 1.143 323 D HN 0.329 nan 8.370 nan 0.000 0.473 324 T N -0.110 114.640 114.554 0.327 0.000 3.374 324 T HA 0.164 4.816 4.350 0.503 0.000 0.267 324 T C 0.966 175.918 174.700 0.419 0.000 0.996 324 T CA -0.274 62.115 62.100 0.481 0.000 0.977 324 T CB -0.347 68.700 68.868 0.298 0.000 1.149 324 T HN 0.219 nan 8.240 nan 0.000 0.517 325 S N 0.497 116.387 115.700 0.317 0.000 2.575 325 S HA 0.103 4.874 4.470 0.503 0.000 0.215 325 S C 1.112 175.799 174.600 0.146 0.000 0.966 325 S CA -0.444 57.880 58.200 0.207 0.000 0.911 325 S CB -0.423 62.868 63.200 0.152 0.000 0.780 325 S HN 0.563 nan 8.310 nan 0.000 0.514 326 N N 0.340 119.102 118.700 0.102 0.000 2.270 326 N HA 0.262 5.304 4.740 0.503 0.000 0.198 326 N C -1.214 174.051 175.510 -0.409 0.000 1.117 326 N CA 0.173 53.120 53.050 -0.171 0.000 0.845 326 N CB 0.294 38.630 38.487 -0.252 0.000 0.980 326 N HN 0.376 nan 8.380 nan 0.000 0.486 327 F N 0.787 120.810 119.950 0.122 0.000 2.546 327 F HA 0.317 5.140 4.527 0.493 0.000 0.320 327 F C 0.593 176.443 175.800 0.084 0.000 1.076 327 F CA -1.142 56.940 58.000 0.136 0.000 0.928 327 F CB 1.142 40.265 39.000 0.205 0.000 1.189 327 F HN -0.235 nan 8.300 nan 0.000 0.465 328 D N 1.018 121.551 120.400 0.221 0.000 2.360 328 D HA 0.102 5.044 4.640 0.503 0.000 0.242 328 D C -0.505 175.691 176.300 -0.175 0.000 1.184 328 D CA 0.022 54.001 54.000 -0.036 0.000 0.930 328 D CB 0.661 41.360 40.800 -0.169 0.000 1.161 328 D HN 0.396 nan 8.370 nan 0.000 0.447 329 D N 0.124 120.377 120.400 -0.245 0.000 2.264 329 D HA 0.261 5.202 4.640 0.503 0.000 0.249 329 D C -0.456 175.583 176.300 -0.435 0.000 1.070 329 D CA 0.099 53.989 54.000 -0.183 0.000 0.912 329 D CB 0.849 41.611 40.800 -0.063 0.000 1.193 329 D HN 0.245 nan 8.370 nan 0.000 0.427 330 Y N -0.071 120.264 120.300 0.058 0.000 2.512 330 Y HA 0.152 5.003 4.550 0.501 0.000 0.348 330 Y C 0.182 176.103 175.900 0.036 0.000 0.990 330 Y CA -1.245 56.882 58.100 0.043 0.000 1.033 330 Y CB 1.357 39.839 38.460 0.038 0.000 1.259 330 Y HN 0.249 nan 8.280 nan 0.000 0.461 331 E N 0.573 120.879 120.200 0.177 0.000 2.398 331 E HA 0.163 4.815 4.350 0.503 0.000 0.263 331 E C -1.055 175.611 176.600 0.109 0.000 1.046 331 E CA -0.377 56.089 56.400 0.110 0.000 0.908 331 E CB 0.548 30.299 29.700 0.084 0.000 0.963 331 E HN 0.243 nan 8.360 nan 0.000 0.431 332 E N 2.127 122.376 120.200 0.081 0.000 2.130 332 E HA 0.173 4.824 4.350 0.503 0.000 0.284 332 E C -0.734 175.898 176.600 0.053 0.000 1.018 332 E CA -0.405 56.036 56.400 0.069 0.000 0.817 332 E CB 1.176 30.914 29.700 0.063 0.000 1.078 332 E HN 0.600 nan 8.360 nan 0.000 0.396 333 E N 2.037 122.265 120.200 0.046 0.000 2.248 333 E HA 0.130 4.782 4.350 0.503 0.000 0.272 333 E C -0.607 176.015 176.600 0.037 0.000 1.008 333 E CA -0.632 55.790 56.400 0.037 0.000 0.856 333 E CB 0.810 30.526 29.700 0.027 0.000 1.120 333 E HN 0.159 nan 8.360 nan 0.000 0.397 334 E N 2.740 122.961 120.200 0.036 0.000 2.231 334 E HA 0.214 4.866 4.350 0.503 0.000 0.277 334 E C -0.098 176.527 176.600 0.042 0.000 0.999 334 E CA -0.632 55.792 56.400 0.040 0.000 0.827 334 E CB 0.826 30.547 29.700 0.037 0.000 1.101 334 E HN 0.447 nan 8.360 nan 0.000 0.393 335 I N 3.343 123.946 120.570 0.054 0.000 2.517 335 I HA 0.005 4.476 4.170 0.503 0.000 0.285 335 I C 0.833 176.985 176.117 0.058 0.000 1.106 335 I CA 0.170 61.510 61.300 0.066 0.000 1.402 335 I CB -0.293 37.770 38.000 0.104 0.000 1.399 335 I HN 0.268 nan 8.210 nan 0.000 0.535 336 R N 5.927 126.455 120.500 0.047 0.000 2.437 336 R HA 0.802 5.443 4.340 0.503 0.000 0.310 336 R C -1.110 175.215 176.300 0.042 0.000 0.955 336 R CA -0.690 55.433 56.100 0.039 0.000 0.851 336 R CB 1.632 31.947 30.300 0.025 0.000 1.161 336 R HN 0.280 nan 8.270 nan 0.000 0.446 340 N N 3.347 122.058 118.700 0.019 0.000 2.407 340 N HA 0.236 5.277 4.740 0.503 0.000 0.277 340 N C -0.663 174.860 175.510 0.021 0.000 0.995 340 N CA -0.376 52.685 53.050 0.019 0.000 0.903 340 N CB 2.422 40.918 38.487 0.015 0.000 1.218 340 N HN 0.219 nan 8.380 nan 0.000 0.487 341 E N 2.031 122.246 120.200 0.026 0.000 2.529 341 E HA -0.115 4.537 4.350 0.503 0.000 0.259 341 E C 0.338 176.953 176.600 0.026 0.000 0.966 341 E CA 0.164 56.582 56.400 0.031 0.000 0.937 341 E CB 0.589 30.312 29.700 0.039 0.000 0.923 341 E HN 0.279 nan 8.360 nan 0.000 0.468 342 K N 3.016 123.427 120.400 0.019 0.000 2.063 342 K HA 0.074 4.696 4.320 0.503 0.000 0.204 342 K C 0.680 177.306 176.600 0.044 0.000 1.039 342 K CA 0.751 57.050 56.287 0.019 0.000 0.957 342 K CB 0.040 32.537 32.500 -0.005 0.000 0.764 342 K HN 0.519 nan 8.250 nan 0.000 0.447 343 C N 1.296 120.644 119.300 0.080 0.000 2.975 343 C HA 0.363 5.125 4.460 0.503 0.000 0.234 343 C C 1.739 176.831 174.990 0.170 0.000 1.666 343 C CA -1.086 58.018 59.018 0.143 0.000 1.534 343 C CB -0.512 27.386 27.740 0.263 0.000 2.642 343 C HN 0.562 nan 8.230 nan 0.000 0.516 344 G N 3.096 111.957 108.800 0.103 0.000 2.719 344 G HA2 -0.325 3.937 3.960 0.503 0.000 0.219 344 G HA3 -0.325 3.937 3.960 0.503 0.000 0.219 344 G C 1.815 176.762 174.900 0.078 0.000 1.234 344 G CA 1.550 46.706 45.100 0.093 0.000 0.788 344 G HN 0.611 nan 8.290 nan 0.000 0.619 345 K N 0.717 121.136 120.400 0.032 0.000 2.063 345 K HA -0.094 4.528 4.320 0.503 0.000 0.208 345 K C 2.135 178.698 176.600 -0.061 0.000 1.048 345 K CA 1.766 58.049 56.287 -0.006 0.000 0.928 345 K CB -0.650 31.838 32.500 -0.020 0.000 0.713 345 K HN 0.345 nan 8.250 nan 0.000 0.442 346 E N 0.393 120.521 120.200 -0.119 0.000 2.160 346 E HA -0.102 4.549 4.350 0.503 0.000 0.195 346 E C 1.158 177.420 176.600 -0.564 0.000 0.991 346 E CA 1.221 57.404 56.400 -0.363 0.000 0.810 346 E CB -0.265 29.139 29.700 -0.493 0.000 0.742 346 E HN 0.393 nan 8.360 nan 0.000 0.466 347 F N -0.367 119.579 119.950 -0.007 0.000 2.654 347 F HA 0.183 5.011 4.527 0.502 0.000 0.303 347 F C 1.695 177.542 175.800 0.079 0.000 1.099 347 F CA -0.021 57.994 58.000 0.025 0.000 1.270 347 F CB 0.105 39.077 39.000 -0.047 0.000 1.024 347 F HN -0.071 nan 8.300 nan 0.000 0.548 348 S N 0.263 116.043 115.700 0.133 0.000 2.420 348 S HA -0.289 4.483 4.470 0.503 0.000 0.237 348 S C 1.674 176.344 174.600 0.116 0.000 1.023 348 S CA 1.678 59.948 58.200 0.117 0.000 0.991 348 S CB -0.651 62.583 63.200 0.056 0.000 0.792 348 S HN 0.716 nan 8.310 nan 0.000 0.488 349 E N -0.429 119.834 120.200 0.105 0.000 2.478 349 E HA 0.175 4.826 4.350 0.503 0.000 0.194 349 E C 0.549 177.205 176.600 0.094 0.000 1.045 349 E CA -0.491 55.946 56.400 0.063 0.000 0.868 349 E CB -0.229 29.473 29.700 0.003 0.000 0.885 349 E HN 0.545 nan 8.360 nan 0.000 0.505 350 F N 0.000 119.994 119.950 0.074 0.000 2.286 350 F HA 0.000 4.828 4.527 0.502 0.000 0.279 350 F CA 0.000 58.050 58.000 0.083 0.000 1.383 350 F CB 0.000 39.081 39.000 0.135 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574