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 3dnd_1_A DATA FIRST_RESID 15 DATA SEQUENCE VKEFLAKAKE DFLKKWENPA QNTAHLDQFE RIKTLGTGSF GRVMLVKHME DATA SEQUENCE TGNHYAMKIL DKQKVVKLKQ IEHTLNEKRI LQAVNFPFLV KLEFSFKDNS DATA SEQUENCE NLYMVMEYVP 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 0.000 176.175 176.094 0.135 0.000 1.182 15 V CA 0.000 62.351 62.300 0.085 0.000 1.235 15 V CB 0.000 31.825 31.823 0.004 0.000 1.184 16 K N 0.533 120.973 120.400 0.067 0.000 2.074 16 K HA -0.234 4.444 4.320 0.598 0.000 0.209 16 K C 1.780 178.410 176.600 0.050 0.000 1.048 16 K CA 2.495 58.807 56.287 0.043 0.000 0.926 16 K CB 0.035 32.547 32.500 0.021 0.000 0.713 16 K HN 0.612 nan 8.250 nan 0.000 0.444 17 E N -0.944 119.300 120.200 0.073 0.000 2.170 17 E HA -0.089 4.619 4.350 0.598 0.000 0.191 17 E C 1.523 178.185 176.600 0.103 0.000 0.981 17 E CA 0.420 56.861 56.400 0.068 0.000 0.830 17 E CB -0.062 29.676 29.700 0.064 0.000 0.775 17 E HN 0.234 nan 8.360 nan 0.000 0.470 18 F N 1.075 121.028 119.950 0.004 0.000 2.069 18 F HA -0.219 4.662 4.527 0.590 0.000 0.298 18 F C 1.664 177.484 175.800 0.033 0.000 1.113 18 F CA 1.165 59.173 58.000 0.013 0.000 1.214 18 F CB -0.074 38.907 39.000 -0.031 0.000 0.978 18 F HN -0.004 nan 8.300 nan 0.000 0.474 19 L N 0.427 121.618 121.223 -0.054 0.000 2.109 19 L HA -0.000 4.698 4.340 0.598 0.000 0.207 19 L C 2.730 179.498 176.870 -0.169 0.000 1.086 19 L CA 1.653 56.398 54.840 -0.160 0.000 0.760 19 L CB -1.968 40.088 42.059 -0.004 0.000 0.910 19 L HN 0.273 nan 8.230 nan 0.000 0.437 20 A N -0.570 122.196 122.820 -0.091 0.000 1.883 20 A HA -0.229 4.449 4.320 0.598 0.000 0.217 20 A C 2.281 179.820 177.584 -0.076 0.000 1.186 20 A CA 1.718 53.716 52.037 -0.065 0.000 0.624 20 A CB -0.375 18.610 19.000 -0.026 0.000 0.822 20 A HN 0.237 nan 8.150 nan 0.000 0.444 21 K N 0.251 120.594 120.400 -0.095 0.000 2.097 21 K HA 0.103 4.782 4.320 0.598 0.000 0.205 21 K C 2.134 178.667 176.600 -0.111 0.000 1.050 21 K CA 1.343 57.580 56.287 -0.082 0.000 0.938 21 K CB -0.983 31.480 32.500 -0.062 0.000 0.718 21 K HN 0.439 nan 8.250 nan 0.000 0.442 22 A N 1.144 123.819 122.820 -0.242 0.000 1.902 22 A HA -0.222 4.457 4.320 0.598 0.000 0.217 22 A C 2.198 179.746 177.584 -0.059 0.000 1.181 22 A CA 2.010 53.938 52.037 -0.182 0.000 0.623 22 A CB -0.418 18.384 19.000 -0.329 0.000 0.818 22 A HN 0.322 nan 8.150 nan 0.000 0.443 23 K N -0.467 119.871 120.400 -0.103 0.000 2.097 23 K HA -0.128 4.550 4.320 0.598 0.000 0.205 23 K C 2.039 178.684 176.600 0.074 0.000 1.050 23 K CA 1.374 57.642 56.287 -0.030 0.000 0.938 23 K CB -0.151 32.297 32.500 -0.087 0.000 0.718 23 K HN 0.601 nan 8.250 nan 0.000 0.442 24 E N 0.502 120.719 120.200 0.029 0.000 2.038 24 E HA -0.211 4.497 4.350 0.598 0.000 0.195 24 E C 1.588 178.227 176.600 0.064 0.000 1.000 24 E CA 1.638 58.062 56.400 0.041 0.000 0.803 24 E CB -0.006 29.705 29.700 0.018 0.000 0.750 24 E HN 0.320 nan 8.360 nan 0.000 0.448 25 D N 0.014 120.454 120.400 0.066 0.000 2.126 25 D HA -0.207 4.791 4.640 0.598 0.000 0.190 25 D C 1.686 178.068 176.300 0.136 0.000 1.001 25 D CA 1.064 55.117 54.000 0.088 0.000 0.841 25 D CB -0.514 40.341 40.800 0.093 0.000 0.949 25 D HN 0.171 nan 8.370 nan 0.000 0.446 26 F N 0.738 120.700 119.950 0.021 0.000 2.134 26 F HA -0.172 4.713 4.527 0.597 0.000 0.299 26 F C 1.955 177.807 175.800 0.087 0.000 1.097 26 F CA 0.885 58.911 58.000 0.044 0.000 1.264 26 F CB -0.114 38.863 39.000 -0.038 0.000 1.001 26 F HN -0.107 nan 8.300 nan 0.000 0.479 27 L N 0.857 122.118 121.223 0.063 0.000 2.141 27 L HA -0.130 4.569 4.340 0.598 0.000 0.209 27 L C 2.328 179.190 176.870 -0.013 0.000 1.094 27 L CA 1.498 56.337 54.840 -0.003 0.000 0.763 27 L CB -1.230 40.892 42.059 0.104 0.000 0.908 27 L HN 0.129 nan 8.230 nan 0.000 0.437 28 K N -0.416 119.981 120.400 -0.005 0.000 2.032 28 K HA -0.199 4.479 4.320 0.598 0.000 0.209 28 K C 2.060 178.633 176.600 -0.044 0.000 1.048 28 K CA 1.485 57.766 56.287 -0.010 0.000 0.927 28 K CB -0.049 32.452 32.500 0.003 0.000 0.712 28 K HN 0.298 nan 8.250 nan 0.000 0.441 29 K N -0.035 120.324 120.400 -0.070 0.000 2.057 29 K HA -0.156 4.522 4.320 0.598 0.000 0.206 29 K C 1.892 178.408 176.600 -0.139 0.000 1.050 29 K CA 1.082 57.315 56.287 -0.092 0.000 0.935 29 K CB -0.214 32.246 32.500 -0.067 0.000 0.715 29 K HN 0.367 nan 8.250 nan 0.000 0.439 30 W N 2.391 123.402 121.300 -0.482 0.000 2.318 30 W HA -0.267 4.751 4.660 0.596 0.000 0.313 30 W C 1.200 177.576 176.519 -0.238 0.000 1.221 30 W CA 1.544 58.595 57.345 -0.489 0.000 1.266 30 W CB 0.171 29.187 29.460 -0.740 0.000 1.150 30 W HN 0.083 nan 8.180 nan 0.000 0.496 31 E N -0.480 119.635 120.200 -0.143 0.000 2.318 31 E HA -0.053 4.656 4.350 0.598 0.000 0.193 31 E C 0.042 176.542 176.600 -0.168 0.000 0.998 31 E CA 0.756 57.053 56.400 -0.171 0.000 0.859 31 E CB -0.395 29.292 29.700 -0.020 0.000 0.812 31 E HN 0.367 nan 8.360 nan 0.000 0.492 32 N N 0.992 119.610 118.700 -0.138 0.000 2.844 32 N HA 0.187 5.286 4.740 0.598 0.000 0.268 32 N C -2.760 172.678 175.510 -0.119 0.000 1.574 32 N CA -1.476 51.506 53.050 -0.114 0.000 0.838 32 N CB 1.067 39.513 38.487 -0.067 0.000 1.177 32 N HN -0.186 nan 8.380 nan 0.000 0.495 33 P HA 0.055 nan 4.420 nan 0.000 0.268 33 P C -0.696 176.541 177.300 -0.106 0.000 1.204 33 P CA -0.183 62.825 63.100 -0.154 0.000 0.768 33 P CB 0.809 32.384 31.700 -0.209 0.000 0.842 34 A N 3.639 126.408 122.820 -0.084 0.000 2.477 34 A HA 0.161 4.839 4.320 0.598 0.000 0.246 34 A C 0.118 177.666 177.584 -0.060 0.000 1.078 34 A CA 0.267 52.273 52.037 -0.051 0.000 0.770 34 A CB -0.225 18.755 19.000 -0.033 0.000 1.011 34 A HN 0.561 nan 8.150 nan 0.000 0.494 35 Q N 0.546 120.337 119.800 -0.016 0.000 2.433 35 Q HA 0.350 5.049 4.340 0.598 0.000 0.279 35 Q C -0.485 175.570 176.000 0.092 0.000 1.105 35 Q CA -1.015 54.797 55.803 0.015 0.000 0.815 35 Q CB 1.624 30.376 28.738 0.023 0.000 1.403 35 Q HN 0.921 nan 8.270 nan 0.000 0.435 36 N N 0.499 119.298 118.700 0.165 0.000 2.614 36 N HA -0.176 4.922 4.740 0.598 0.000 0.276 36 N C -0.418 175.214 175.510 0.204 0.000 1.119 36 N CA 1.155 54.340 53.050 0.225 0.000 0.742 36 N CB -0.675 37.913 38.487 0.167 0.000 0.900 36 N HN 0.719 nan 8.380 nan 0.000 0.549 37 T N -1.754 112.969 114.554 0.282 0.000 3.084 37 T HA 0.713 5.422 4.350 0.598 0.000 0.270 37 T C 0.502 175.364 174.700 0.270 0.000 1.008 37 T CA 0.259 62.521 62.100 0.270 0.000 0.900 37 T CB 0.537 69.588 68.868 0.305 0.000 1.084 37 T HN 0.728 nan 8.240 nan 0.000 0.538 38 A N 0.622 123.539 122.820 0.162 0.000 2.506 38 A HA 0.762 5.440 4.320 0.598 0.000 0.305 38 A C -1.754 175.494 177.584 -0.561 0.000 1.166 38 A CA -1.007 50.943 52.037 -0.146 0.000 0.638 38 A CB 0.924 19.864 19.000 -0.101 0.000 1.336 38 A HN 0.592 nan 8.150 nan 0.000 0.493 39 H N -0.869 117.659 119.070 -0.904 0.000 3.012 39 H HA 0.548 5.463 4.556 0.598 0.000 0.367 39 H C 0.281 175.081 175.328 -0.879 0.000 1.211 39 H CA -0.584 54.844 56.048 -1.033 0.000 1.139 39 H CB 1.277 30.769 29.762 -0.450 0.000 1.838 39 H HN 0.568 nan 8.280 nan 0.000 0.550 40 L N 1.355 121.791 121.223 -1.312 0.000 2.127 40 L HA -0.116 4.583 4.340 0.598 0.000 0.211 40 L C 0.429 177.289 176.870 -0.017 0.000 1.089 40 L CA 1.883 56.452 54.840 -0.451 0.000 0.757 40 L CB -0.207 41.547 42.059 -0.509 0.000 0.899 40 L HN 0.774 nan 8.230 nan 0.000 0.434 41 D N -0.423 120.051 120.400 0.124 0.000 2.378 41 D HA -0.117 4.881 4.640 0.598 0.000 0.227 41 D C 1.826 178.128 176.300 0.003 0.000 1.012 41 D CA 0.527 54.618 54.000 0.151 0.000 0.905 41 D CB 0.114 41.036 40.800 0.205 0.000 0.895 41 D HN 0.542 nan 8.370 nan 0.000 0.532 42 Q N -0.651 119.087 119.800 -0.102 0.000 2.444 42 Q HA 0.079 4.778 4.340 0.598 0.000 0.206 42 Q C -0.347 175.285 176.000 -0.614 0.000 0.948 42 Q CA 0.369 55.919 55.803 -0.421 0.000 0.946 42 Q CB 0.301 28.690 28.738 -0.582 0.000 1.027 42 Q HN 0.187 nan 8.270 nan 0.000 0.513 43 F N -0.048 119.904 119.950 0.004 0.000 2.565 43 F HA 0.327 5.213 4.527 0.598 0.000 0.313 43 F C -0.016 175.802 175.800 0.031 0.000 1.091 43 F CA -1.191 56.845 58.000 0.060 0.000 0.915 43 F CB 1.613 40.674 39.000 0.101 0.000 1.208 43 F HN -0.222 nan 8.300 nan 0.000 0.453 44 E N 2.965 123.294 120.200 0.215 0.000 2.134 44 E HA 0.368 5.077 4.350 0.598 0.000 0.278 44 E C -0.733 175.956 176.600 0.149 0.000 0.959 44 E CA -0.691 55.787 56.400 0.130 0.000 0.783 44 E CB 0.899 30.646 29.700 0.078 0.000 1.095 44 E HN 0.602 nan 8.360 nan 0.000 0.399 45 R N 3.918 124.484 120.500 0.110 0.000 2.410 45 R HA 0.349 5.047 4.340 0.598 0.000 0.288 45 R C 0.651 176.987 176.300 0.059 0.000 1.051 45 R CA 0.083 56.233 56.100 0.084 0.000 1.021 45 R CB 0.982 31.323 30.300 0.067 0.000 1.032 45 R HN 0.601 nan 8.270 nan 0.000 0.481 46 I N 0.190 120.783 120.570 0.039 0.000 3.878 46 I HA 0.186 4.714 4.170 0.598 0.000 0.273 46 I C 0.220 176.341 176.117 0.006 0.000 1.165 46 I CA 0.008 61.323 61.300 0.025 0.000 1.360 46 I CB 0.530 38.545 38.000 0.024 0.000 1.539 46 I HN 0.355 nan 8.210 nan 0.000 0.447 47 K N 0.458 120.847 120.400 -0.018 0.000 2.587 47 K HA 0.346 5.025 4.320 0.598 0.000 0.276 47 K C -1.355 175.223 176.600 -0.036 0.000 0.956 47 K CA -0.449 55.831 56.287 -0.012 0.000 0.857 47 K CB 2.311 34.806 32.500 -0.008 0.000 1.431 47 K HN -0.171 nan 8.250 nan 0.000 0.420 48 T N 3.727 118.279 114.554 -0.004 0.000 2.749 48 T HA 0.268 4.977 4.350 0.598 0.000 0.295 48 T C 1.020 175.687 174.700 -0.055 0.000 0.936 48 T CA -0.258 61.812 62.100 -0.050 0.000 1.060 48 T CB 0.331 69.186 68.868 -0.023 0.000 0.904 48 T HN 0.416 nan 8.240 nan 0.000 0.500 49 L N 2.214 123.318 121.223 -0.199 0.000 2.640 49 L HA 0.458 5.157 4.340 0.598 0.000 0.230 49 L C 1.211 177.888 176.870 -0.321 0.000 1.123 49 L CA -0.308 54.387 54.840 -0.242 0.000 0.900 49 L CB 0.134 41.873 42.059 -0.533 0.000 1.146 49 L HN 0.774 nan 8.230 nan 0.000 0.484 50 G N -0.341 108.059 108.800 -0.666 0.000 2.442 50 G HA2 0.436 4.754 3.960 0.598 0.000 0.296 50 G HA3 0.436 4.754 3.960 0.598 0.000 0.296 50 G C -1.063 173.439 174.900 -0.663 0.000 1.564 50 G CA -0.120 44.505 45.100 -0.790 0.000 0.828 50 G HN -0.110 nan 8.290 nan 0.000 0.571 51 T N -1.842 112.389 114.554 -0.539 0.000 2.887 51 T HA 0.972 5.681 4.350 0.598 0.000 0.292 51 T C 0.272 174.853 174.700 -0.199 0.000 1.087 51 T CA -0.121 61.809 62.100 -0.283 0.000 1.009 51 T CB 2.184 70.951 68.868 -0.168 0.000 1.203 51 T HN 2.138 nan 8.240 nan 0.000 0.518 52 G N -0.410 108.274 108.800 -0.194 0.000 2.600 52 G HA2 0.478 4.797 3.960 0.598 0.000 0.293 52 G HA3 0.478 4.797 3.960 0.598 0.000 0.293 52 G C 0.472 175.206 174.900 -0.277 0.000 1.408 52 G CA -0.103 44.841 45.100 -0.259 0.000 0.782 52 G HN 1.075 nan 8.290 nan 0.000 0.482 53 S N -0.957 114.491 115.700 -0.420 0.000 2.453 53 S HA 0.043 4.872 4.470 0.598 0.000 0.231 53 S C 1.290 175.794 174.600 -0.161 0.000 1.005 53 S CA 1.456 59.493 58.200 -0.273 0.000 0.949 53 S CB -0.410 62.667 63.200 -0.206 0.000 0.774 53 S HN 0.734 nan 8.310 nan 0.000 0.510 54 F N 0.108 120.029 119.950 -0.047 0.000 2.683 54 F HA 0.783 5.668 4.527 0.596 0.000 0.306 54 F C 1.072 176.806 175.800 -0.110 0.000 1.102 54 F CA -0.547 57.410 58.000 -0.072 0.000 1.244 54 F CB 0.203 39.160 39.000 -0.073 0.000 1.029 54 F HN 0.385 nan 8.300 nan 0.000 0.545 55 G N 1.304 110.073 108.800 -0.053 0.000 2.591 55 G HA2 0.440 4.759 3.960 0.598 0.000 0.104 55 G HA3 0.440 4.759 3.960 0.598 0.000 0.104 55 G C -1.429 173.402 174.900 -0.115 0.000 1.097 55 G CA -0.611 44.445 45.100 -0.074 0.000 1.076 55 G HN 0.342 nan 8.290 nan 0.000 0.485 56 R N -1.476 118.953 120.500 -0.118 0.000 2.752 56 R HA 0.737 5.436 4.340 0.598 0.000 0.271 56 R C -1.769 174.453 176.300 -0.131 0.000 1.026 56 R CA -0.894 55.119 56.100 -0.145 0.000 0.901 56 R CB 1.683 31.904 30.300 -0.132 0.000 1.243 56 R HN 0.548 nan 8.270 nan 0.000 0.463 57 V N 2.041 121.860 119.914 -0.158 0.000 2.398 57 V HA 0.439 4.918 4.120 0.598 0.000 0.286 57 V C -0.100 175.913 176.094 -0.134 0.000 1.026 57 V CA -0.538 61.689 62.300 -0.123 0.000 0.868 57 V CB 1.416 33.172 31.823 -0.113 0.000 0.982 57 V HN 0.594 nan 8.190 nan 0.000 0.443 58 M N 4.866 124.411 119.600 -0.091 0.000 2.364 58 M HA 0.468 5.307 4.480 0.598 0.000 0.334 58 M C -0.496 175.744 176.300 -0.100 0.000 1.107 58 M CA -0.649 54.599 55.300 -0.087 0.000 0.988 58 M CB 2.094 34.670 32.600 -0.040 0.000 1.673 58 M HN 0.447 nan 8.290 nan 0.000 0.441 59 L N 4.906 126.031 121.223 -0.165 0.000 2.513 59 L HA 0.271 4.970 4.340 0.598 0.000 0.272 59 L C -0.639 176.191 176.870 -0.067 0.000 1.187 59 L CA 0.077 54.772 54.840 -0.241 0.000 0.895 59 L CB 0.303 42.140 42.059 -0.371 0.000 1.147 59 L HN 0.666 nan 8.230 nan 0.000 0.483 60 V N 2.460 122.393 119.914 0.032 0.000 3.130 60 V HA 0.573 5.052 4.120 0.598 0.000 0.310 60 V C -0.876 175.393 176.094 0.292 0.000 1.158 60 V CA -1.172 61.231 62.300 0.172 0.000 1.029 60 V CB 2.073 34.010 31.823 0.189 0.000 1.057 60 V HN 0.758 nan 8.190 nan 0.000 0.436 61 K N 1.207 121.777 120.400 0.283 0.000 2.323 61 K HA 0.428 5.106 4.320 0.598 0.000 0.259 61 K C -1.313 175.459 176.600 0.287 0.000 0.947 61 K CA -0.740 55.643 56.287 0.161 0.000 0.819 61 K CB 1.008 33.504 32.500 -0.006 0.000 1.109 61 K HN 1.059 nan 8.250 nan 0.000 0.429 62 H N 4.740 123.927 119.070 0.194 0.000 2.934 62 H HA 0.082 4.998 4.556 0.600 0.000 0.273 62 H C 1.047 176.316 175.328 -0.098 0.000 1.121 62 H CA 0.301 56.359 56.048 0.016 0.000 1.451 62 H CB 0.540 30.461 29.762 0.265 0.000 1.469 62 H HN 0.680 nan 8.280 nan 0.000 0.476 63 M N 2.445 121.829 119.600 -0.359 0.000 2.106 63 M HA -0.196 4.642 4.480 0.598 0.000 0.259 63 M C 1.866 177.966 176.300 -0.334 0.000 1.068 63 M CA 1.641 56.760 55.300 -0.302 0.000 1.100 63 M CB 0.071 32.517 32.600 -0.256 0.000 1.351 63 M HN 0.606 nan 8.290 nan 0.000 0.404 64 E N -0.532 119.346 120.200 -0.538 0.000 2.160 64 E HA -0.153 4.556 4.350 0.598 0.000 0.195 64 E C 2.062 178.552 176.600 -0.185 0.000 0.991 64 E CA 1.981 58.167 56.400 -0.357 0.000 0.810 64 E CB -0.526 28.935 29.700 -0.398 0.000 0.742 64 E HN 0.702 nan 8.360 nan 0.000 0.466 65 T N -4.753 109.718 114.554 -0.139 0.000 2.969 65 T HA 0.347 5.056 4.350 0.598 0.000 0.250 65 T C 1.563 176.268 174.700 0.008 0.000 1.021 65 T CA 0.634 62.752 62.100 0.031 0.000 1.003 65 T CB 0.689 69.694 68.868 0.228 0.000 1.040 65 T HN 0.197 nan 8.240 nan 0.000 0.492 66 G N 2.255 111.030 108.800 -0.043 0.000 2.168 66 G HA2 -0.255 4.063 3.960 0.598 0.000 0.263 66 G HA3 -0.255 4.063 3.960 0.598 0.000 0.263 66 G C -0.109 174.713 174.900 -0.129 0.000 0.977 66 G CA -0.024 45.024 45.100 -0.087 0.000 0.659 66 G HN 0.609 nan 8.290 nan 0.000 0.533 67 N N 0.981 119.666 118.700 -0.025 0.000 2.520 67 N HA 0.275 5.373 4.740 0.598 0.000 0.273 67 N C 0.033 175.373 175.510 -0.282 0.000 1.155 67 N CA 0.038 53.008 53.050 -0.133 0.000 0.967 67 N CB 0.350 38.779 38.487 -0.097 0.000 1.092 67 N HN 0.318 nan 8.380 nan 0.000 0.457 68 H N 1.861 120.823 119.070 -0.179 0.000 2.525 68 H HA 0.282 5.196 4.556 0.596 0.000 0.339 68 H C -0.442 174.694 175.328 -0.320 0.000 1.109 68 H CA 0.331 56.304 56.048 -0.126 0.000 1.352 68 H CB 0.691 30.439 29.762 -0.022 0.000 1.461 68 H HN 0.473 nan 8.280 nan 0.000 0.533 69 Y N -0.658 119.820 120.300 0.297 0.000 2.638 69 Y HA 0.480 5.385 4.550 0.592 0.000 0.339 69 Y C -0.198 175.776 175.900 0.124 0.000 1.084 69 Y CA -1.171 57.082 58.100 0.255 0.000 1.068 69 Y CB 1.399 40.010 38.460 0.250 0.000 1.294 69 Y HN 0.655 nan 8.280 nan 0.000 0.480 70 A N 2.114 125.130 122.820 0.327 0.000 2.256 70 A HA 0.600 5.278 4.320 0.598 0.000 0.317 70 A C -0.824 176.810 177.584 0.083 0.000 1.318 70 A CA -0.577 51.549 52.037 0.148 0.000 0.894 70 A CB 0.131 19.239 19.000 0.181 0.000 1.165 70 A HN 0.773 nan 8.150 nan 0.000 0.525 71 M N 3.534 123.136 119.600 0.003 0.000 2.080 71 M HA 0.300 5.138 4.480 0.598 0.000 0.350 71 M C -0.135 176.140 176.300 -0.041 0.000 1.173 71 M CA -0.309 54.959 55.300 -0.052 0.000 1.052 71 M CB 0.508 33.039 32.600 -0.115 0.000 1.577 71 M HN 0.665 nan 8.290 nan 0.000 0.455 72 K N 6.063 126.438 120.400 -0.041 0.000 2.248 72 K HA 0.492 5.171 4.320 0.598 0.000 0.281 72 K C -1.535 175.002 176.600 -0.105 0.000 1.054 72 K CA -0.331 55.922 56.287 -0.056 0.000 0.903 72 K CB 0.621 33.108 32.500 -0.022 0.000 1.077 72 K HN 0.713 nan 8.250 nan 0.000 0.474 73 I N 5.443 125.932 120.570 -0.135 0.000 2.378 73 I HA 0.263 4.791 4.170 0.598 0.000 0.291 73 I C -1.019 174.946 176.117 -0.253 0.000 0.992 73 I CA -1.035 60.100 61.300 -0.275 0.000 1.154 73 I CB 1.429 39.318 38.000 -0.185 0.000 1.315 73 I HN 0.329 nan 8.210 nan 0.000 0.448 74 L N 5.287 126.289 121.223 -0.369 0.000 2.349 74 L HA 0.367 5.066 4.340 0.598 0.000 0.278 74 L C -0.207 176.455 176.870 -0.348 0.000 0.996 74 L CA -0.442 54.256 54.840 -0.236 0.000 0.825 74 L CB 1.270 43.198 42.059 -0.219 0.000 1.243 74 L HN 0.573 nan 8.230 nan 0.000 0.412 75 D N 3.220 123.502 120.400 -0.197 0.000 2.358 75 D HA 0.032 5.030 4.640 0.598 0.000 0.258 75 D C 1.013 177.164 176.300 -0.249 0.000 1.223 75 D CA 0.081 53.962 54.000 -0.198 0.000 0.886 75 D CB 1.269 42.020 40.800 -0.081 0.000 1.120 75 D HN 0.467 nan 8.370 nan 0.000 0.482 76 K N 2.564 122.752 120.400 -0.353 0.000 2.103 76 K HA -0.197 4.481 4.320 0.598 0.000 0.207 76 K C 1.887 178.416 176.600 -0.118 0.000 1.048 76 K CA 1.245 57.270 56.287 -0.437 0.000 0.930 76 K CB 0.196 32.418 32.500 -0.464 0.000 0.716 76 K HN 0.567 nan 8.250 nan 0.000 0.444 77 Q N 0.512 120.272 119.800 -0.068 0.000 2.079 77 Q HA -0.129 4.570 4.340 0.598 0.000 0.200 77 Q C 1.905 177.908 176.000 0.006 0.000 0.974 77 Q CA 1.292 57.094 55.803 -0.002 0.000 0.840 77 Q CB 0.055 28.791 28.738 -0.003 0.000 0.898 77 Q HN 0.248 nan 8.270 nan 0.000 0.430 78 K N 0.009 120.409 120.400 0.000 0.000 2.057 78 K HA -0.123 4.555 4.320 0.598 0.000 0.207 78 K C 2.086 178.694 176.600 0.013 0.000 1.049 78 K CA 1.310 57.628 56.287 0.052 0.000 0.931 78 K CB -0.107 32.464 32.500 0.117 0.000 0.714 78 K HN 0.030 nan 8.250 nan 0.000 0.440 79 V N 1.125 120.946 119.914 -0.154 0.000 2.358 79 V HA -0.218 4.260 4.120 0.598 0.000 0.246 79 V C 2.313 178.346 176.094 -0.102 0.000 1.047 79 V CA 1.419 63.491 62.300 -0.379 0.000 1.035 79 V CB -0.299 31.297 31.823 -0.378 0.000 0.658 79 V HN 0.077 nan 8.190 nan 0.000 0.452 80 V N -0.285 119.645 119.914 0.028 0.000 2.233 80 V HA -0.329 4.150 4.120 0.598 0.000 0.247 80 V C 2.432 178.531 176.094 0.008 0.000 1.050 80 V CA 2.319 64.636 62.300 0.029 0.000 1.010 80 V CB -0.738 31.121 31.823 0.060 0.000 0.637 80 V HN 0.488 nan 8.190 nan 0.000 0.444 81 K N -0.483 119.930 120.400 0.023 0.000 2.089 81 K HA -0.177 4.502 4.320 0.598 0.000 0.210 81 K C 1.793 178.422 176.600 0.049 0.000 1.048 81 K CA 1.558 57.865 56.287 0.034 0.000 0.926 81 K CB -0.284 32.244 32.500 0.046 0.000 0.714 81 K HN 0.365 nan 8.250 nan 0.000 0.448 82 L N 0.707 121.970 121.223 0.067 0.000 2.612 82 L HA 0.046 4.745 4.340 0.598 0.000 0.230 82 L C -0.149 176.774 176.870 0.088 0.000 1.140 82 L CA 0.158 55.066 54.840 0.113 0.000 0.896 82 L CB -0.021 42.174 42.059 0.227 0.000 1.065 82 L HN 0.133 nan 8.230 nan 0.000 0.447 83 K N 0.262 120.680 120.400 0.029 0.000 3.150 83 K HA -0.206 4.473 4.320 0.598 0.000 0.267 83 K C -0.003 176.593 176.600 -0.007 0.000 1.028 83 K CA 0.160 56.447 56.287 -0.000 0.000 0.753 83 K CB -1.197 31.307 32.500 0.007 0.000 1.288 83 K HN 0.308 nan 8.250 nan 0.000 0.473 84 Q N -0.459 119.323 119.800 -0.030 0.000 2.165 84 Q HA 0.258 4.957 4.340 0.598 0.000 0.245 84 Q C 1.414 177.399 176.000 -0.026 0.000 0.841 84 Q CA -0.018 55.781 55.803 -0.006 0.000 1.078 84 Q CB 0.281 28.977 28.738 -0.071 0.000 1.169 84 Q HN 0.475 nan 8.270 nan 0.000 0.475 85 I N 0.056 120.595 120.570 -0.053 0.000 2.163 85 I HA -0.254 4.274 4.170 0.598 0.000 0.240 85 I C 2.261 178.379 176.117 0.002 0.000 1.081 85 I CA 1.228 62.493 61.300 -0.059 0.000 1.353 85 I CB 0.088 37.914 38.000 -0.290 0.000 1.054 85 I HN 0.148 nan 8.210 nan 0.000 0.407 86 E N 0.577 120.748 120.200 -0.049 0.000 2.110 86 E HA -0.234 4.474 4.350 0.598 0.000 0.193 86 E C 2.077 178.765 176.600 0.147 0.000 0.988 86 E CA 1.649 58.050 56.400 0.003 0.000 0.804 86 E CB -0.208 29.453 29.700 -0.065 0.000 0.745 86 E HN 0.533 nan 8.360 nan 0.000 0.458 87 H N -1.589 117.559 119.070 0.131 0.000 2.421 87 H HA -0.059 4.857 4.556 0.600 0.000 0.298 87 H C 1.729 177.167 175.328 0.183 0.000 1.087 87 H CA 1.355 57.514 56.048 0.185 0.000 1.330 87 H CB 0.262 30.167 29.762 0.239 0.000 1.388 87 H HN 0.148 nan 8.280 nan 0.000 0.526 88 T N 0.615 115.336 114.554 0.279 0.000 2.851 88 T HA -0.053 4.656 4.350 0.598 0.000 0.262 88 T C 2.129 177.028 174.700 0.332 0.000 1.043 88 T CA 0.627 62.883 62.100 0.260 0.000 1.140 88 T CB -0.076 68.894 68.868 0.171 0.000 0.872 88 T HN 0.196 nan 8.240 nan 0.000 0.446 89 L N 1.219 122.625 121.223 0.305 0.000 2.056 89 L HA -0.099 4.600 4.340 0.598 0.000 0.207 89 L C 2.572 179.562 176.870 0.200 0.000 1.078 89 L CA 0.850 55.843 54.840 0.255 0.000 0.749 89 L CB -0.761 41.402 42.059 0.172 0.000 0.901 89 L HN 0.171 nan 8.230 nan 0.000 0.433 90 N N 0.404 119.250 118.700 0.243 0.000 2.037 90 N HA -0.277 4.821 4.740 0.598 0.000 0.196 90 N C 1.767 177.466 175.510 0.315 0.000 1.034 90 N CA 1.836 55.066 53.050 0.301 0.000 0.861 90 N CB -0.344 38.347 38.487 0.340 0.000 1.039 90 N HN 0.446 nan 8.380 nan 0.000 0.427 91 E N 0.802 121.184 120.200 0.303 0.000 2.058 91 E HA -0.217 4.492 4.350 0.598 0.000 0.194 91 E C 1.914 178.655 176.600 0.235 0.000 0.997 91 E CA 1.215 57.806 56.400 0.317 0.000 0.801 91 E CB 0.040 29.913 29.700 0.288 0.000 0.746 91 E HN 0.112 nan 8.360 nan 0.000 0.450 92 K N 1.058 121.556 120.400 0.164 0.000 2.057 92 K HA -0.176 4.502 4.320 0.598 0.000 0.206 92 K C 2.321 178.898 176.600 -0.039 0.000 1.050 92 K CA 1.383 57.662 56.287 -0.014 0.000 0.935 92 K CB -0.281 32.052 32.500 -0.278 0.000 0.715 92 K HN 0.086 nan 8.250 nan 0.000 0.439 93 R N 0.534 121.041 120.500 0.011 0.000 2.066 93 R HA -0.049 4.650 4.340 0.598 0.000 0.232 93 R C 2.475 178.893 176.300 0.197 0.000 1.131 93 R CA 1.369 57.463 56.100 -0.011 0.000 0.955 93 R CB -0.259 29.964 30.300 -0.128 0.000 0.851 93 R HN 0.175 nan 8.270 nan 0.000 0.432 94 I N 0.869 121.674 120.570 0.392 0.000 2.127 94 I HA -0.332 4.196 4.170 0.598 0.000 0.241 94 I C 2.319 178.600 176.117 0.273 0.000 1.075 94 I CA 1.356 62.955 61.300 0.498 0.000 1.334 94 I CB -0.342 37.988 38.000 0.550 0.000 1.040 94 I HN 0.225 nan 8.210 nan 0.000 0.405 95 L N 0.494 121.776 121.223 0.098 0.000 2.083 95 L HA -0.247 4.451 4.340 0.598 0.000 0.209 95 L C 2.737 179.600 176.870 -0.012 0.000 1.083 95 L CA 1.493 56.293 54.840 -0.066 0.000 0.752 95 L CB -0.600 41.384 42.059 -0.126 0.000 0.899 95 L HN 0.414 nan 8.230 nan 0.000 0.433 96 Q N -0.187 119.611 119.800 -0.003 0.000 2.291 96 Q HA -0.098 4.601 4.340 0.598 0.000 0.205 96 Q C 1.802 177.815 176.000 0.022 0.000 0.970 96 Q CA 1.600 57.388 55.803 -0.026 0.000 0.876 96 Q CB -0.381 28.311 28.738 -0.076 0.000 0.935 96 Q HN 0.353 nan 8.270 nan 0.000 0.455 97 A N 0.747 123.625 122.820 0.096 0.000 2.169 97 A HA 0.339 5.018 4.320 0.598 0.000 0.210 97 A C 0.944 178.720 177.584 0.320 0.000 1.168 97 A CA 0.286 52.395 52.037 0.121 0.000 0.813 97 A CB -0.030 18.938 19.000 -0.053 0.000 0.861 97 A HN 0.328 nan 8.150 nan 0.000 0.481 98 V N -1.333 118.790 119.914 0.349 0.000 3.170 98 V HA 0.506 4.985 4.120 0.598 0.000 0.309 98 V C -0.258 175.993 176.094 0.262 0.000 1.071 98 V CA -0.705 61.850 62.300 0.425 0.000 1.063 98 V CB 1.380 33.450 31.823 0.412 0.000 1.123 98 V HN 0.446 nan 8.190 nan 0.000 0.464 99 N N 0.930 119.797 118.700 0.278 0.000 2.812 99 N HA 0.345 5.444 4.740 0.598 0.000 0.262 99 N C -2.351 173.172 175.510 0.023 0.000 1.241 99 N CA -0.346 52.778 53.050 0.124 0.000 0.854 99 N CB 1.519 40.082 38.487 0.126 0.000 1.506 99 N HN 0.736 nan 8.380 nan 0.000 0.576 100 F N 4.328 124.114 119.950 -0.273 0.000 2.608 100 F HA 0.553 5.408 4.527 0.546 0.000 0.309 100 F C -1.822 173.817 175.800 -0.268 0.000 1.103 100 F CA -1.646 56.105 58.000 -0.416 0.000 0.954 100 F CB 1.813 40.371 39.000 -0.738 0.000 1.267 100 F HN 0.217 nan 8.300 nan 0.000 0.444 101 P HA -0.168 nan 4.420 nan 0.000 0.216 101 P C 0.670 177.798 177.300 -0.286 0.000 1.150 101 P CA 1.645 64.319 63.100 -0.709 0.000 0.843 101 P CB -0.012 30.963 31.700 -1.209 0.000 0.787 102 F N -0.760 119.171 119.950 -0.032 0.000 2.730 102 F HA 0.334 4.934 4.527 0.122 0.000 0.295 102 F C 0.937 176.858 175.800 0.201 0.000 1.143 102 F CA -0.775 57.313 58.000 0.146 0.000 1.367 102 F CB -0.746 38.384 39.000 0.216 0.000 0.970 102 F HN -0.195 nan 8.300 nan 0.000 0.514 103 L N 0.240 121.634 121.223 0.286 0.000 2.386 103 L HA 0.492 5.190 4.340 0.598 0.000 0.271 103 L C -0.290 176.661 176.870 0.134 0.000 0.993 103 L CA -1.124 53.850 54.840 0.222 0.000 0.819 103 L CB 2.457 44.627 42.059 0.185 0.000 1.294 103 L HN -0.339 nan 8.230 nan 0.000 0.414 104 V N 2.892 122.884 119.914 0.130 0.000 2.585 104 V HA 0.012 4.491 4.120 0.598 0.000 0.296 104 V C 0.577 176.694 176.094 0.039 0.000 1.035 104 V CA -0.122 62.238 62.300 0.101 0.000 1.084 104 V CB 0.827 32.727 31.823 0.127 0.000 0.953 104 V HN 0.629 nan 8.190 nan 0.000 0.483 105 K N 3.474 123.899 120.400 0.042 0.000 2.368 105 K HA 0.259 4.938 4.320 0.598 0.000 0.282 105 K C -0.464 176.129 176.600 -0.012 0.000 1.035 105 K CA -0.635 55.655 56.287 0.005 0.000 0.973 105 K CB 0.679 33.188 32.500 0.015 0.000 0.957 105 K HN 0.487 nan 8.250 nan 0.000 0.474 106 L N 4.946 126.135 121.223 -0.057 0.000 2.315 106 L HA 0.063 4.762 4.340 0.598 0.000 0.283 106 L C 0.865 177.634 176.870 -0.169 0.000 1.089 106 L CA 0.643 55.433 54.840 -0.083 0.000 0.833 106 L CB 0.699 42.708 42.059 -0.082 0.000 1.170 106 L HN 0.709 nan 8.230 nan 0.000 0.442 107 E N 4.486 124.523 120.200 -0.272 0.000 2.075 107 E HA 0.111 4.820 4.350 0.598 0.000 0.190 107 E C -0.454 175.538 176.600 -1.013 0.000 0.969 107 E CA 1.033 57.028 56.400 -0.676 0.000 0.815 107 E CB 0.161 29.348 29.700 -0.856 0.000 0.776 107 E HN 0.499 nan 8.360 nan 0.000 0.457 108 F N -0.466 119.436 119.950 -0.081 0.000 2.626 108 F HA 0.353 5.242 4.527 0.603 0.000 0.311 108 F C -0.199 175.618 175.800 0.028 0.000 1.088 108 F CA -1.107 56.908 58.000 0.024 0.000 0.949 108 F CB 1.907 40.986 39.000 0.131 0.000 1.322 108 F HN -0.273 nan 8.300 nan 0.000 0.461 109 S N 1.288 117.166 115.700 0.296 0.000 2.541 109 S HA 0.935 5.763 4.470 0.598 0.000 0.271 109 S C -1.363 173.461 174.600 0.372 0.000 1.133 109 S CA -0.665 57.634 58.200 0.166 0.000 0.876 109 S CB 2.163 65.356 63.200 -0.012 0.000 1.105 109 S HN 0.886 nan 8.310 nan 0.000 0.470 110 F N -1.038 119.134 119.950 0.371 0.000 2.877 110 F HA 0.845 5.731 4.527 0.598 0.000 0.319 110 F C -1.424 174.629 175.800 0.421 0.000 1.174 110 F CA -1.126 57.078 58.000 0.339 0.000 0.903 110 F CB 1.006 40.119 39.000 0.188 0.000 1.357 110 F HN 0.882 nan 8.300 nan 0.000 0.472 111 K N -0.181 120.534 120.400 0.525 0.000 2.512 111 K HA 0.719 5.398 4.320 0.598 0.000 0.263 111 K C -2.164 174.636 176.600 0.333 0.000 0.966 111 K CA -0.677 55.790 56.287 0.300 0.000 0.851 111 K CB 2.975 35.505 32.500 0.050 0.000 1.395 111 K HN 0.796 nan 8.250 nan 0.000 0.440 112 D N -0.200 120.362 120.400 0.269 0.000 2.808 112 D HA 0.159 5.157 4.640 0.598 0.000 0.249 112 D C 0.308 176.658 176.300 0.085 0.000 1.151 112 D CA -0.601 53.511 54.000 0.186 0.000 1.089 112 D CB 0.115 41.035 40.800 0.200 0.000 1.295 112 D HN 0.629 nan 8.370 nan 0.000 0.631 113 N N -1.074 117.669 118.700 0.073 0.000 2.244 113 N HA -0.080 5.019 4.740 0.598 0.000 0.183 113 N C 1.207 176.716 175.510 -0.002 0.000 1.016 113 N CA 1.035 54.108 53.050 0.039 0.000 0.866 113 N CB 0.052 38.565 38.487 0.044 0.000 0.980 113 N HN 0.163 nan 8.380 nan 0.000 0.430 114 S N -0.520 115.173 115.700 -0.013 0.000 2.502 114 S HA 0.184 5.012 4.470 0.598 0.000 0.228 114 S C 0.169 174.661 174.600 -0.180 0.000 1.061 114 S CA 0.022 58.184 58.200 -0.064 0.000 0.935 114 S CB 0.331 63.515 63.200 -0.026 0.000 0.809 114 S HN 0.249 nan 8.310 nan 0.000 0.510 115 N N 0.508 119.065 118.700 -0.238 0.000 2.380 115 N HA 0.531 5.630 4.740 0.598 0.000 0.290 115 N C -1.384 173.695 175.510 -0.719 0.000 1.236 115 N CA -0.446 52.286 53.050 -0.529 0.000 0.780 115 N CB 1.410 39.453 38.487 -0.741 0.000 1.438 115 N HN 0.066 nan 8.380 nan 0.000 0.491 116 L N 0.950 121.599 121.223 -0.956 0.000 2.334 116 L HA 0.544 5.242 4.340 0.598 0.000 0.276 116 L C -1.129 175.133 176.870 -1.012 0.000 1.014 116 L CA -0.804 53.417 54.840 -1.031 0.000 0.815 116 L CB 0.826 42.074 42.059 -1.352 0.000 1.268 116 L HN 0.416 nan 8.230 nan 0.000 0.428 117 Y N 2.177 122.185 120.300 -0.487 0.000 2.391 117 Y HA 0.610 5.517 4.550 0.596 0.000 0.341 117 Y C -0.224 175.466 175.900 -0.350 0.000 0.965 117 Y CA -0.640 57.128 58.100 -0.555 0.000 1.067 117 Y CB 2.139 39.904 38.460 -1.159 0.000 1.199 117 Y HN 0.419 nan 8.280 nan 0.000 0.450 118 M N 3.983 123.535 119.600 -0.081 0.000 2.093 118 M HA 0.421 5.260 4.480 0.598 0.000 0.297 118 M C -1.469 174.802 176.300 -0.049 0.000 0.938 118 M CA -0.755 54.538 55.300 -0.012 0.000 0.920 118 M CB 1.562 34.202 32.600 0.066 0.000 1.517 118 M HN 0.355 nan 8.290 nan 0.000 0.427 119 V N 5.435 125.318 119.914 -0.051 0.000 2.368 119 V HA 0.360 4.838 4.120 0.598 0.000 0.266 119 V C 0.178 176.264 176.094 -0.013 0.000 1.045 119 V CA -0.393 61.878 62.300 -0.048 0.000 0.899 119 V CB 0.671 32.465 31.823 -0.047 0.000 1.006 119 V HN 0.765 nan 8.190 nan 0.000 0.470 120 M N 2.425 122.067 119.600 0.070 0.000 2.573 120 M HA 0.458 5.296 4.480 0.598 0.000 0.309 120 M C 0.229 176.703 176.300 0.291 0.000 1.202 120 M CA -1.007 54.365 55.300 0.120 0.000 0.975 120 M CB 0.671 33.345 32.600 0.123 0.000 1.600 120 M HN 0.642 nan 8.290 nan 0.000 0.479 121 E N 0.992 121.354 120.200 0.271 0.000 2.529 121 E HA -0.096 4.612 4.350 0.598 0.000 0.259 121 E C -1.454 175.338 176.600 0.321 0.000 0.966 121 E CA 0.148 56.750 56.400 0.336 0.000 0.937 121 E CB 0.447 30.267 29.700 0.200 0.000 0.923 121 E HN 0.439 nan 8.360 nan 0.000 0.468 122 Y N 4.485 124.900 120.300 0.192 0.000 2.359 122 Y HA 0.271 5.187 4.550 0.611 0.000 0.334 122 Y C -0.869 175.130 175.900 0.166 0.000 1.058 122 Y CA -0.589 57.601 58.100 0.150 0.000 1.244 122 Y CB 0.788 39.320 38.460 0.120 0.000 1.187 122 Y HN 0.199 nan 8.280 nan 0.000 0.510 123 V N 10.104 129.831 119.914 -0.312 0.000 2.305 123 V HA 0.239 4.718 4.120 0.598 0.000 0.275 123 V C -1.853 174.078 176.094 -0.273 0.000 1.020 123 V CA -1.262 60.923 62.300 -0.192 0.000 0.811 123 V CB 1.204 33.061 31.823 0.057 0.000 1.031 123 V HN 0.748 nan 8.190 nan 0.000 0.439 124 P HA 0.023 nan 4.420 nan 0.000 0.236 124 P C 1.530 178.879 177.300 0.081 0.000 1.177 124 P CA 0.724 63.706 63.100 -0.196 0.000 0.773 124 P CB 0.404 32.048 31.700 -0.093 0.000 0.878 125 G N -0.211 108.612 108.800 0.037 0.000 2.625 125 G HA2 0.203 4.522 3.960 0.598 0.000 0.214 125 G HA3 0.203 4.522 3.960 0.598 0.000 0.214 125 G C 0.912 175.828 174.900 0.027 0.000 1.132 125 G CA 0.477 45.604 45.100 0.045 0.000 0.782 125 G HN 0.605 nan 8.290 nan 0.000 0.538 126 G N -0.326 108.290 108.800 -0.307 0.000 2.750 126 G HA2 -0.206 4.113 3.960 0.598 0.000 0.228 126 G HA3 -0.206 4.113 3.960 0.598 0.000 0.228 126 G C -0.345 174.517 174.900 -0.063 0.000 1.367 126 G CA -0.235 44.425 45.100 -0.734 0.000 0.871 126 G HN 0.507 nan 8.290 nan 0.000 0.560 127 E N -0.337 119.838 120.200 -0.041 0.000 2.343 127 E HA 0.379 5.087 4.350 0.598 0.000 0.269 127 E C 1.676 178.417 176.600 0.235 0.000 1.047 127 E CA -0.259 56.227 56.400 0.143 0.000 0.874 127 E CB 1.198 31.004 29.700 0.178 0.000 1.033 127 E HN 0.548 nan 8.360 nan 0.000 0.409 128 M N 3.009 122.759 119.600 0.250 0.000 2.089 128 M HA -0.239 4.600 4.480 0.598 0.000 0.257 128 M C 1.798 178.248 176.300 0.250 0.000 1.071 128 M CA 1.724 57.195 55.300 0.285 0.000 1.096 128 M CB -0.178 32.498 32.600 0.127 0.000 1.330 128 M HN 0.745 nan 8.290 nan 0.000 0.403 129 F N 0.877 120.862 119.950 0.058 0.000 2.048 129 F HA -0.385 4.497 4.527 0.591 0.000 0.296 129 F C 2.259 178.029 175.800 -0.050 0.000 1.109 129 F CA 2.626 60.630 58.000 0.005 0.000 1.214 129 F CB -0.827 38.181 39.000 0.014 0.000 0.963 129 F HN 0.226 nan 8.300 nan 0.000 0.491 130 S N -0.223 115.479 115.700 0.004 0.000 2.359 130 S HA -0.292 4.537 4.470 0.598 0.000 0.223 130 S C 1.825 176.229 174.600 -0.327 0.000 1.039 130 S CA 1.672 59.737 58.200 -0.224 0.000 1.042 130 S CB -0.934 62.059 63.200 -0.345 0.000 0.915 130 S HN 0.584 nan 8.310 nan 0.000 0.439 131 H N 0.379 119.439 119.070 -0.016 0.000 2.395 131 H HA 0.076 4.989 4.556 0.595 0.000 0.299 131 H C 2.286 177.580 175.328 -0.057 0.000 1.070 131 H CA 1.117 57.145 56.048 -0.033 0.000 1.356 131 H CB -0.671 29.074 29.762 -0.029 0.000 1.401 131 H HN 0.243 nan 8.280 nan 0.000 0.524 132 L N 1.468 122.677 121.223 -0.024 0.000 2.017 132 L HA -0.139 4.560 4.340 0.598 0.000 0.208 132 L C 2.466 179.097 176.870 -0.398 0.000 1.073 132 L CA 1.497 56.074 54.840 -0.438 0.000 0.745 132 L CB -0.340 41.386 42.059 -0.554 0.000 0.894 132 L HN -0.058 nan 8.230 nan 0.000 0.432 133 R N -0.214 120.017 120.500 -0.448 0.000 2.073 133 R HA -0.178 4.521 4.340 0.598 0.000 0.234 133 R C 2.390 178.545 176.300 -0.242 0.000 1.134 133 R CA 1.770 57.624 56.100 -0.410 0.000 0.952 133 R CB -0.866 29.076 30.300 -0.596 0.000 0.850 133 R HN 0.452 nan 8.270 nan 0.000 0.433 134 R N 0.822 121.205 120.500 -0.194 0.000 2.097 134 R HA -0.099 4.599 4.340 0.598 0.000 0.236 134 R C 2.335 178.585 176.300 -0.083 0.000 1.135 134 R CA 1.884 57.918 56.100 -0.111 0.000 0.934 134 R CB -0.388 29.867 30.300 -0.075 0.000 0.846 134 R HN 0.176 nan 8.270 nan 0.000 0.431 135 I N -0.808 119.720 120.570 -0.070 0.000 2.546 135 I HA 0.013 4.542 4.170 0.598 0.000 0.255 135 I C 1.823 177.897 176.117 -0.072 0.000 1.163 135 I CA 1.033 62.310 61.300 -0.039 0.000 1.457 135 I CB -0.127 37.894 38.000 0.035 0.000 1.092 135 I HN 0.724 nan 8.210 nan 0.000 0.434 136 G N 1.589 110.306 108.800 -0.139 0.000 3.047 136 G HA2 -0.209 4.109 3.960 0.598 0.000 0.203 136 G HA3 -0.209 4.109 3.960 0.598 0.000 0.203 136 G C 0.449 175.230 174.900 -0.198 0.000 1.444 136 G CA 0.033 45.051 45.100 -0.136 0.000 1.020 136 G HN 0.504 nan 8.290 nan 0.000 0.563 137 R N -0.956 119.429 120.500 -0.191 0.000 2.712 137 R HA 0.702 5.400 4.340 0.598 0.000 0.272 137 R C -1.620 174.630 176.300 -0.084 0.000 1.032 137 R CA -0.971 54.979 56.100 -0.251 0.000 0.874 137 R CB 0.522 30.742 30.300 -0.134 0.000 1.256 137 R HN 0.287 nan 8.270 nan 0.000 0.468 138 F N 0.897 120.767 119.950 -0.133 0.000 2.470 138 F HA 0.464 5.349 4.527 0.596 0.000 0.329 138 F C 0.791 176.545 175.800 -0.077 0.000 1.072 138 F CA -1.218 56.655 58.000 -0.211 0.000 0.989 138 F CB 2.040 40.807 39.000 -0.388 0.000 1.193 138 F HN 0.719 nan 8.300 nan 0.000 0.481 139 S N 0.522 116.333 115.700 0.186 0.000 2.614 139 S HA 0.173 5.001 4.470 0.598 0.000 0.265 139 S C 0.953 175.622 174.600 0.114 0.000 1.303 139 S CA -0.613 57.650 58.200 0.104 0.000 1.000 139 S CB 0.852 64.090 63.200 0.063 0.000 0.935 139 S HN 0.666 nan 8.310 nan 0.000 0.551 140 E N 1.393 121.646 120.200 0.087 0.000 2.049 140 E HA -0.153 4.555 4.350 0.598 0.000 0.198 140 E C -0.791 175.803 176.600 -0.010 0.000 1.007 140 E CA 1.587 58.064 56.400 0.129 0.000 0.809 140 E CB -1.600 28.204 29.700 0.173 0.000 0.749 140 E HN 0.564 nan 8.360 nan 0.000 0.450 141 P HA -0.215 nan 4.420 nan 0.000 0.215 141 P C 1.170 178.397 177.300 -0.122 0.000 1.157 141 P CA 1.517 64.508 63.100 -0.181 0.000 0.874 141 P CB -0.134 31.461 31.700 -0.174 0.000 0.790 142 H N -0.739 118.210 119.070 -0.201 0.000 2.270 142 H HA -0.099 4.811 4.556 0.590 0.000 0.299 142 H C 1.930 177.123 175.328 -0.225 0.000 1.077 142 H CA 1.283 57.142 56.048 -0.315 0.000 1.294 142 H CB -0.259 29.326 29.762 -0.295 0.000 1.371 142 H HN -0.016 nan 8.280 nan 0.000 0.491 143 A N 1.326 124.241 122.820 0.158 0.000 1.883 143 A HA -0.248 4.431 4.320 0.598 0.000 0.217 143 A C 2.397 180.165 177.584 0.307 0.000 1.186 143 A CA 1.806 54.027 52.037 0.307 0.000 0.624 143 A CB -0.809 18.399 19.000 0.346 0.000 0.822 143 A HN 0.546 nan 8.150 nan 0.000 0.444 144 R N -1.627 118.941 120.500 0.114 0.000 2.083 144 R HA -0.200 4.499 4.340 0.598 0.000 0.237 144 R C 1.985 178.291 176.300 0.009 0.000 1.137 144 R CA 2.005 57.984 56.100 -0.203 0.000 0.951 144 R CB -0.563 29.161 30.300 -0.959 0.000 0.851 144 R HN 0.472 nan 8.270 nan 0.000 0.434 145 F N 0.751 120.565 119.950 -0.227 0.000 2.063 145 F HA -0.298 4.610 4.527 0.634 0.000 0.298 145 F C 1.607 177.322 175.800 -0.142 0.000 1.109 145 F CA 1.781 59.615 58.000 -0.277 0.000 1.212 145 F CB -0.575 38.133 39.000 -0.487 0.000 0.973 145 F HN 0.052 nan 8.300 nan 0.000 0.480 146 Y N 0.236 120.477 120.300 -0.099 0.000 2.263 146 Y HA 0.032 4.933 4.550 0.585 0.000 0.292 146 Y C 2.615 178.482 175.900 -0.055 0.000 1.130 146 Y CA 0.574 58.556 58.100 -0.198 0.000 1.179 146 Y CB -1.663 36.818 38.460 0.035 0.000 0.998 146 Y HN 0.169 nan 8.280 nan 0.000 0.532 147 A N 0.381 123.389 122.820 0.312 0.000 1.917 147 A HA -0.195 4.483 4.320 0.598 0.000 0.219 147 A C 2.521 180.354 177.584 0.415 0.000 1.182 147 A CA 2.202 54.496 52.037 0.429 0.000 0.633 147 A CB -1.236 18.169 19.000 0.675 0.000 0.819 147 A HN 0.395 nan 8.150 nan 0.000 0.448 148 A N -0.883 122.146 122.820 0.348 0.000 1.933 148 A HA -0.213 4.466 4.320 0.598 0.000 0.218 148 A C 2.108 179.845 177.584 0.254 0.000 1.175 148 A CA 1.673 53.856 52.037 0.245 0.000 0.628 148 A CB -0.551 18.345 19.000 -0.174 0.000 0.814 148 A HN 0.677 nan 8.150 nan 0.000 0.444 149 Q N -0.741 119.051 119.800 -0.013 0.000 2.119 149 Q HA -0.114 4.585 4.340 0.598 0.000 0.201 149 Q C 1.921 177.996 176.000 0.125 0.000 0.972 149 Q CA 1.166 56.910 55.803 -0.099 0.000 0.847 149 Q CB -0.228 28.092 28.738 -0.696 0.000 0.903 149 Q HN 0.589 nan 8.270 nan 0.000 0.433 150 I N -0.008 120.570 120.570 0.014 0.000 2.202 150 I HA -0.194 4.334 4.170 0.598 0.000 0.242 150 I C 2.324 178.357 176.117 -0.141 0.000 1.091 150 I CA 0.939 62.127 61.300 -0.186 0.000 1.368 150 I CB -1.209 36.651 38.000 -0.234 0.000 1.058 150 I HN 0.040 nan 8.210 nan 0.000 0.410 151 V N 1.209 121.224 119.914 0.169 0.000 2.282 151 V HA -0.295 4.184 4.120 0.598 0.000 0.249 151 V C 2.649 178.914 176.094 0.284 0.000 1.057 151 V CA 1.808 64.316 62.300 0.346 0.000 1.032 151 V CB -0.663 31.314 31.823 0.256 0.000 0.645 151 V HN 0.322 nan 8.190 nan 0.000 0.447 152 L N -0.593 120.812 121.223 0.302 0.000 2.093 152 L HA -0.157 4.541 4.340 0.598 0.000 0.208 152 L C 2.610 179.600 176.870 0.199 0.000 1.085 152 L CA 1.912 56.939 54.840 0.311 0.000 0.755 152 L CB -0.871 41.512 42.059 0.539 0.000 0.904 152 L HN 0.347 nan 8.230 nan 0.000 0.435 153 T N -0.564 114.106 114.554 0.193 0.000 2.788 153 T HA -0.140 4.569 4.350 0.598 0.000 0.268 153 T C 1.629 176.297 174.700 -0.054 0.000 1.044 153 T CA 1.216 63.282 62.100 -0.058 0.000 1.139 153 T CB -0.210 68.701 68.868 0.072 0.000 0.867 153 T HN 0.075 nan 8.240 nan 0.000 0.454 154 F N 1.369 121.168 119.950 -0.253 0.000 2.293 154 F HA 0.149 5.051 4.527 0.626 0.000 0.297 154 F C 2.430 177.891 175.800 -0.564 0.000 1.089 154 F CA 0.011 57.623 58.000 -0.646 0.000 1.377 154 F CB -0.843 37.522 39.000 -1.058 0.000 1.051 154 F HN 0.266 nan 8.300 nan 0.000 0.511 155 E N -0.611 119.632 120.200 0.072 0.000 2.077 155 E HA -0.290 4.419 4.350 0.598 0.000 0.193 155 E C 2.271 178.879 176.600 0.013 0.000 0.989 155 E CA 1.280 57.752 56.400 0.120 0.000 0.800 155 E CB -0.434 29.350 29.700 0.139 0.000 0.746 155 E HN 0.433 nan 8.360 nan 0.000 0.452 156 Y N 1.067 121.244 120.300 -0.205 0.000 2.114 156 Y HA -0.224 4.704 4.550 0.629 0.000 0.284 156 Y C 1.966 177.708 175.900 -0.263 0.000 1.143 156 Y CA 1.870 59.786 58.100 -0.306 0.000 1.135 156 Y CB -0.282 37.686 38.460 -0.821 0.000 0.980 156 Y HN 0.015 nan 8.280 nan 0.000 0.499 157 L N -0.743 120.370 121.223 -0.183 0.000 2.056 157 L HA -0.238 4.460 4.340 0.598 0.000 0.207 157 L C 2.430 179.192 176.870 -0.180 0.000 1.078 157 L CA 1.723 56.445 54.840 -0.196 0.000 0.749 157 L CB -0.761 41.312 42.059 0.023 0.000 0.901 157 L HN 0.379 nan 8.230 nan 0.000 0.433 158 H N -1.139 117.806 119.070 -0.208 0.000 2.423 158 H HA -0.120 4.800 4.556 0.608 0.000 0.297 158 H C 2.529 177.733 175.328 -0.206 0.000 1.075 158 H CA 0.977 56.912 56.048 -0.190 0.000 1.342 158 H CB 0.156 29.863 29.762 -0.092 0.000 1.395 158 H HN 0.400 nan 8.280 nan 0.000 0.530 159 S N 0.820 116.453 115.700 -0.111 0.000 2.442 159 S HA -0.104 4.725 4.470 0.598 0.000 0.236 159 S C 1.628 176.040 174.600 -0.313 0.000 1.007 159 S CA 0.819 58.908 58.200 -0.186 0.000 0.965 159 S CB -0.126 62.958 63.200 -0.194 0.000 0.773 159 S HN 0.154 nan 8.310 nan 0.000 0.504 160 L N 1.735 122.672 121.223 -0.477 0.000 2.628 160 L HA 0.323 5.022 4.340 0.598 0.000 0.229 160 L C 0.266 176.818 176.870 -0.530 0.000 1.137 160 L CA 0.420 54.845 54.840 -0.692 0.000 0.909 160 L CB -1.026 40.308 42.059 -1.209 0.000 1.137 160 L HN 0.248 nan 8.230 nan 0.000 0.470 161 D N -1.142 119.060 120.400 -0.330 0.000 3.041 161 D HA -0.185 4.814 4.640 0.598 0.000 0.220 161 D C 0.015 176.174 176.300 -0.235 0.000 1.157 161 D CA 0.410 54.260 54.000 -0.250 0.000 0.876 161 D CB -0.750 39.916 40.800 -0.225 0.000 1.107 161 D HN 0.072 nan 8.370 nan 0.000 0.422 162 L N 1.354 122.440 121.223 -0.229 0.000 2.275 162 L HA 0.460 5.158 4.340 0.598 0.000 0.288 162 L C 0.700 177.540 176.870 -0.051 0.000 1.046 162 L CA -0.475 54.289 54.840 -0.126 0.000 0.805 162 L CB 1.283 43.275 42.059 -0.112 0.000 1.193 162 L HN -0.004 nan 8.230 nan 0.000 0.426 163 I N 3.198 123.731 120.570 -0.063 0.000 2.392 163 I HA 0.119 4.648 4.170 0.598 0.000 0.295 163 I C 0.321 176.425 176.117 -0.021 0.000 0.985 163 I CA -0.583 60.663 61.300 -0.090 0.000 1.221 163 I CB 1.538 39.473 38.000 -0.107 0.000 1.366 163 I HN 0.594 nan 8.210 nan 0.000 0.467 164 Y N 5.832 126.011 120.300 -0.202 0.000 2.284 164 Y HA 0.141 5.072 4.550 0.635 0.000 0.293 164 Y C 1.373 177.194 175.900 -0.132 0.000 1.140 164 Y CA 0.714 58.675 58.100 -0.232 0.000 1.153 164 Y CB 0.306 38.627 38.460 -0.232 0.000 1.114 164 Y HN 0.566 nan 8.280 nan 0.000 0.521 165 R N -0.014 120.283 120.500 -0.337 0.000 3.919 165 R HA -0.200 4.499 4.340 0.598 0.000 0.412 165 R C -0.764 175.355 176.300 -0.302 0.000 1.102 165 R CA 1.038 56.980 56.100 -0.264 0.000 1.082 165 R CB -2.072 28.130 30.300 -0.164 0.000 1.671 165 R HN 0.424 nan 8.270 nan 0.000 0.540 166 D N 0.145 120.173 120.400 -0.619 0.000 2.996 166 D HA 0.123 5.121 4.640 0.598 0.000 0.343 166 D C -0.816 175.465 176.300 -0.033 0.000 1.574 166 D CA -0.417 53.412 54.000 -0.286 0.000 0.773 166 D CB 0.349 41.010 40.800 -0.233 0.000 1.241 166 D HN 0.056 nan 8.370 nan 0.000 0.469 167 L N 2.337 123.714 121.223 0.257 0.000 2.513 167 L HA 0.239 4.938 4.340 0.598 0.000 0.272 167 L C -0.053 176.705 176.870 -0.187 0.000 1.187 167 L CA 1.055 56.094 54.840 0.331 0.000 0.895 167 L CB -0.172 42.192 42.059 0.509 0.000 1.147 167 L HN 0.228 nan 8.230 nan 0.000 0.483 168 K N 2.844 123.104 120.400 -0.233 0.000 2.639 168 K HA 0.378 5.056 4.320 0.598 0.000 0.279 168 K C -2.849 173.696 176.600 -0.092 0.000 0.976 168 K CA -1.328 54.632 56.287 -0.545 0.000 0.861 168 K CB 0.620 32.770 32.500 -0.584 0.000 1.436 168 K HN 0.039 nan 8.250 nan 0.000 0.400 169 P HA -0.157 nan 4.420 nan 0.000 0.218 169 P C 0.376 177.782 177.300 0.176 0.000 1.148 169 P CA 1.317 64.510 63.100 0.155 0.000 0.822 169 P CB 0.156 32.002 31.700 0.243 0.000 0.784 170 E N -0.851 119.424 120.200 0.126 0.000 2.219 170 E HA -0.157 4.552 4.350 0.598 0.000 0.198 170 E C 1.135 177.775 176.600 0.066 0.000 0.998 170 E CA 0.972 57.385 56.400 0.022 0.000 0.818 170 E CB -0.633 28.976 29.700 -0.152 0.000 0.741 170 E HN 0.243 nan 8.360 nan 0.000 0.477 171 N N -0.349 118.400 118.700 0.081 0.000 2.230 171 N HA 0.129 5.228 4.740 0.598 0.000 0.202 171 N C -0.775 174.827 175.510 0.153 0.000 1.119 171 N CA 0.156 53.286 53.050 0.133 0.000 0.851 171 N CB 0.590 39.183 38.487 0.177 0.000 0.990 171 N HN 0.090 nan 8.380 nan 0.000 0.497 172 L N 1.429 122.726 121.223 0.124 0.000 2.294 172 L HA 0.469 5.167 4.340 0.598 0.000 0.283 172 L C -0.405 176.529 176.870 0.107 0.000 1.015 172 L CA -0.481 54.415 54.840 0.093 0.000 0.831 172 L CB 1.531 43.609 42.059 0.033 0.000 1.217 172 L HN -0.235 nan 8.230 nan 0.000 0.420 173 L N 4.106 125.406 121.223 0.129 0.000 2.325 173 L HA 0.495 5.194 4.340 0.598 0.000 0.279 173 L C -0.292 176.644 176.870 0.110 0.000 1.054 173 L CA -0.861 54.070 54.840 0.152 0.000 0.804 173 L CB 1.868 44.047 42.059 0.199 0.000 1.200 173 L HN 0.380 nan 8.230 nan 0.000 0.436 174 I N 2.013 122.651 120.570 0.113 0.000 2.304 174 I HA 0.161 4.690 4.170 0.598 0.000 0.291 174 I C 0.092 176.250 176.117 0.068 0.000 1.018 174 I CA -0.683 60.665 61.300 0.081 0.000 1.260 174 I CB 0.704 38.748 38.000 0.074 0.000 1.390 174 I HN 0.579 nan 8.210 nan 0.000 0.475 175 D N 5.149 125.601 120.400 0.086 0.000 2.447 175 D HA 0.083 5.081 4.640 0.598 0.000 0.265 175 D C 0.686 177.001 176.300 0.025 0.000 1.250 175 D CA -0.240 53.801 54.000 0.068 0.000 1.046 175 D CB 0.623 41.481 40.800 0.097 0.000 1.095 175 D HN 0.468 nan 8.370 nan 0.000 0.555 176 Q N -1.265 118.543 119.800 0.014 0.000 2.224 176 Q HA -0.143 4.556 4.340 0.598 0.000 0.203 176 Q C 1.721 177.695 176.000 -0.044 0.000 0.970 176 Q CA 1.133 56.916 55.803 -0.033 0.000 0.865 176 Q CB -0.114 28.578 28.738 -0.077 0.000 0.922 176 Q HN 0.551 nan 8.270 nan 0.000 0.445 177 Q N -0.772 119.047 119.800 0.032 0.000 2.444 177 Q HA 0.059 4.758 4.340 0.598 0.000 0.206 177 Q C 0.713 176.811 176.000 0.164 0.000 0.948 177 Q CA 0.427 56.294 55.803 0.108 0.000 0.946 177 Q CB 0.573 29.418 28.738 0.178 0.000 1.027 177 Q HN 0.536 nan 8.270 nan 0.000 0.513 178 G N 0.468 109.306 108.800 0.063 0.000 2.143 178 G HA2 -0.296 4.022 3.960 0.598 0.000 0.248 178 G HA3 -0.296 4.022 3.960 0.598 0.000 0.248 178 G C -0.390 174.610 174.900 0.166 0.000 0.991 178 G CA -0.016 45.088 45.100 0.007 0.000 0.689 178 G HN 0.297 nan 8.290 nan 0.000 0.522 179 Y N -0.660 119.732 120.300 0.153 0.000 2.403 179 Y HA 0.671 5.531 4.550 0.516 0.000 0.323 179 Y C 1.271 177.198 175.900 0.044 0.000 1.226 179 Y CA -0.980 57.188 58.100 0.112 0.000 1.235 179 Y CB 0.890 39.385 38.460 0.058 0.000 1.248 179 Y HN 0.134 nan 8.280 nan 0.000 0.489 180 I N 2.582 123.187 120.570 0.057 0.000 2.474 180 I HA 0.121 4.649 4.170 0.598 0.000 0.287 180 I C -0.473 175.722 176.117 0.130 0.000 1.048 180 I CA -0.074 61.232 61.300 0.009 0.000 1.383 180 I CB 0.495 38.429 38.000 -0.111 0.000 1.412 180 I HN 0.408 nan 8.210 nan 0.000 0.531 181 Q N 5.896 125.783 119.800 0.145 0.000 2.309 181 Q HA 0.358 5.057 4.340 0.598 0.000 0.270 181 Q C -1.118 174.989 176.000 0.178 0.000 1.023 181 Q CA -0.805 55.115 55.803 0.195 0.000 0.758 181 Q CB 2.632 31.478 28.738 0.181 0.000 1.247 181 Q HN 0.370 nan 8.270 nan 0.000 0.455 182 V N 2.523 122.556 119.914 0.198 0.000 2.479 182 V HA 0.151 4.629 4.120 0.598 0.000 0.281 182 V C 0.564 176.842 176.094 0.308 0.000 1.031 182 V CA 0.371 62.788 62.300 0.194 0.000 1.038 182 V CB 0.921 32.803 31.823 0.099 0.000 0.981 182 V HN 0.709 nan 8.190 nan 0.000 0.478 183 T N 2.878 117.616 114.554 0.308 0.000 2.927 183 T HA 0.427 5.135 4.350 0.598 0.000 0.286 183 T C -0.534 174.429 174.700 0.439 0.000 1.040 183 T CA -0.237 62.073 62.100 0.350 0.000 1.010 183 T CB 1.037 70.049 68.868 0.239 0.000 1.177 183 T HN 0.934 nan 8.240 nan 0.000 0.546 184 D N 0.743 121.389 120.400 0.409 0.000 4.465 184 D HA -0.148 4.851 4.640 0.598 0.000 0.244 184 D C -0.638 175.918 176.300 0.426 0.000 1.062 184 D CA 0.330 54.525 54.000 0.326 0.000 1.227 184 D CB -0.842 40.036 40.800 0.131 0.000 0.829 184 D HN 0.429 nan 8.370 nan 0.000 0.402 185 F N 0.825 120.872 119.950 0.162 0.000 2.639 185 F HA 0.307 5.176 4.527 0.570 0.000 0.300 185 F C 2.257 178.092 175.800 0.058 0.000 1.109 185 F CA 0.339 58.452 58.000 0.187 0.000 1.335 185 F CB 0.462 39.606 39.000 0.240 0.000 1.014 185 F HN 0.401 nan 8.300 nan 0.000 0.537 186 G N -0.322 108.488 108.800 0.016 0.000 2.499 186 G HA2 -0.277 4.041 3.960 0.598 0.000 0.221 186 G HA3 -0.277 4.041 3.960 0.598 0.000 0.221 186 G C 1.184 175.933 174.900 -0.251 0.000 1.109 186 G CA 0.938 45.950 45.100 -0.145 0.000 0.749 186 G HN 0.293 nan 8.290 nan 0.000 0.568 187 F N 0.656 120.523 119.950 -0.139 0.000 2.682 187 F HA 0.582 5.467 4.527 0.597 0.000 0.308 187 F C 1.438 177.116 175.800 -0.202 0.000 1.093 187 F CA -1.268 56.557 58.000 -0.291 0.000 1.244 187 F CB -0.151 38.657 39.000 -0.320 0.000 1.052 187 F HN 0.152 nan 8.300 nan 0.000 0.573 188 A N 1.445 124.286 122.820 0.035 0.000 2.462 188 A HA 0.405 5.083 4.320 0.598 0.000 0.243 188 A C 0.317 178.007 177.584 0.177 0.000 1.076 188 A CA 0.089 52.171 52.037 0.075 0.000 0.773 188 A CB 0.218 19.314 19.000 0.161 0.000 1.010 188 A HN 0.287 nan 8.150 nan 0.000 0.493 189 K N 1.204 121.686 120.400 0.136 0.000 2.523 189 K HA 0.408 5.086 4.320 0.598 0.000 0.257 189 K C -0.780 175.871 176.600 0.085 0.000 0.932 189 K CA -0.654 55.727 56.287 0.156 0.000 0.812 189 K CB 1.591 34.164 32.500 0.122 0.000 1.326 189 K HN 0.738 nan 8.250 nan 0.000 0.433 190 R N 3.412 123.975 120.500 0.105 0.000 2.235 190 R HA 0.301 4.999 4.340 0.598 0.000 0.338 190 R C -1.238 175.051 176.300 -0.018 0.000 1.087 190 R CA -0.359 55.712 56.100 -0.048 0.000 0.948 190 R CB 0.357 30.487 30.300 -0.283 0.000 1.099 190 R HN 0.320 nan 8.270 nan 0.000 0.483 191 V N 3.495 123.365 119.914 -0.074 0.000 2.638 191 V HA 0.284 4.763 4.120 0.598 0.000 0.306 191 V C 0.445 176.471 176.094 -0.112 0.000 1.052 191 V CA -1.011 61.243 62.300 -0.077 0.000 0.885 191 V CB 1.872 33.621 31.823 -0.123 0.000 0.999 191 V HN 0.725 nan 8.190 nan 0.000 0.424 192 K N 2.409 122.758 120.400 -0.084 0.000 2.099 192 K HA 0.236 4.915 4.320 0.598 0.000 0.203 192 K C 1.538 178.076 176.600 -0.104 0.000 1.047 192 K CA 1.161 57.394 56.287 -0.089 0.000 0.963 192 K CB 0.050 32.515 32.500 -0.058 0.000 0.759 192 K HN 0.906 nan 8.250 nan 0.000 0.451 193 G N 1.151 109.890 108.800 -0.102 0.000 3.086 193 G HA2 0.090 4.409 3.960 0.598 0.000 0.159 193 G HA3 0.090 4.409 3.960 0.598 0.000 0.159 193 G C -0.328 174.429 174.900 -0.238 0.000 1.654 193 G CA -0.226 44.795 45.100 -0.133 0.000 1.078 193 G HN 0.265 nan 8.290 nan 0.000 0.558 194 R N -2.110 118.180 120.500 -0.350 0.000 2.782 194 R HA 0.767 5.466 4.340 0.598 0.000 0.258 194 R C -0.900 174.803 176.300 -0.994 0.000 1.055 194 R CA -0.525 55.197 56.100 -0.630 0.000 1.065 194 R CB 1.497 31.405 30.300 -0.654 0.000 1.172 194 R HN 0.460 nan 8.270 nan 0.000 0.510 195 T N -0.920 112.841 114.554 -1.322 0.000 2.816 195 T HA 0.538 5.247 4.350 0.598 0.000 0.299 195 T C -1.605 172.289 174.700 -1.343 0.000 1.230 195 T CA -0.676 60.739 62.100 -1.142 0.000 1.007 195 T CB 1.061 69.575 68.868 -0.591 0.000 1.289 195 T HN 0.558 nan 8.240 nan 0.000 0.508 199 C N 1.559 120.676 119.300 -0.305 0.000 3.307 199 C HA 1.032 5.851 4.460 0.598 0.000 0.333 199 C C 0.323 174.983 174.990 -0.550 0.000 1.291 199 C CA 0.243 58.874 59.018 -0.645 0.000 1.273 199 C CB 1.026 27.971 27.740 -1.324 0.000 1.580 199 C HN 1.681 nan 8.230 nan 0.000 0.481 200 G N 0.866 109.384 108.800 -0.470 0.000 2.265 200 G HA2 0.452 4.770 3.960 0.598 0.000 0.246 200 G HA3 0.452 4.770 3.960 0.598 0.000 0.246 200 G C -0.911 174.033 174.900 0.074 0.000 1.299 200 G CA 0.039 45.075 45.100 -0.107 0.000 1.117 200 G HN 1.432 nan 8.290 nan 0.000 0.485 201 T N 2.318 116.952 114.554 0.133 0.000 2.861 201 T HA 0.611 5.319 4.350 0.598 0.000 0.287 201 T C -1.617 173.245 174.700 0.271 0.000 1.003 201 T CA -0.641 61.577 62.100 0.197 0.000 0.977 201 T CB 2.550 71.527 68.868 0.182 0.000 0.996 201 T HN 0.253 nan 8.240 nan 0.000 0.448 202 P HA -0.162 nan 4.420 nan 0.000 0.217 202 P C 1.220 178.725 177.300 0.341 0.000 1.162 202 P CA 1.250 64.565 63.100 0.359 0.000 0.901 202 P CB 0.243 32.069 31.700 0.211 0.000 0.793 203 E N -2.295 118.101 120.200 0.326 0.000 2.219 203 E HA -0.197 4.512 4.350 0.598 0.000 0.198 203 E C 1.376 178.101 176.600 0.208 0.000 0.998 203 E CA 1.234 57.806 56.400 0.288 0.000 0.818 203 E CB -0.682 29.203 29.700 0.307 0.000 0.741 203 E HN 0.468 nan 8.360 nan 0.000 0.477 204 Y N -0.564 119.896 120.300 0.268 0.000 2.458 204 Y HA 0.237 5.148 4.550 0.602 0.000 0.256 204 Y C 0.249 176.308 175.900 0.264 0.000 1.159 204 Y CA -0.291 57.987 58.100 0.296 0.000 1.261 204 Y CB 0.390 38.992 38.460 0.238 0.000 1.119 204 Y HN -0.108 nan 8.280 nan 0.000 0.524 205 L N 0.983 122.337 121.223 0.218 0.000 2.410 205 L HA 0.262 4.960 4.340 0.598 0.000 0.273 205 L C 0.782 177.466 176.870 -0.309 0.000 1.152 205 L CA -0.603 54.201 54.840 -0.059 0.000 0.855 205 L CB 0.399 42.356 42.059 -0.169 0.000 1.129 205 L HN 0.099 nan 8.230 nan 0.000 0.463 206 A N 5.872 128.334 122.820 -0.596 0.000 2.406 206 A HA 0.296 4.974 4.320 0.598 0.000 0.243 206 A C -1.573 175.468 177.584 -0.905 0.000 1.082 206 A CA -1.034 50.269 52.037 -1.223 0.000 0.786 206 A CB -0.024 18.461 19.000 -0.858 0.000 1.029 206 A HN 0.607 nan 8.150 nan 0.000 0.495 207 P HA -0.151 nan 4.420 nan 0.000 0.215 207 P C 0.900 177.948 177.300 -0.420 0.000 1.157 207 P CA 1.629 64.361 63.100 -0.613 0.000 0.868 207 P CB 0.039 31.406 31.700 -0.555 0.000 0.788 208 E N -0.428 119.548 120.200 -0.373 0.000 2.164 208 E HA -0.217 4.492 4.350 0.598 0.000 0.206 208 E C 1.966 178.417 176.600 -0.248 0.000 1.032 208 E CA 1.343 57.600 56.400 -0.240 0.000 0.832 208 E CB -1.063 28.521 29.700 -0.194 0.000 0.742 208 E HN 0.306 nan 8.360 nan 0.000 0.460 209 I N 0.064 120.379 120.570 -0.424 0.000 2.233 209 I HA -0.208 4.321 4.170 0.598 0.000 0.243 209 I C 2.267 178.188 176.117 -0.327 0.000 1.093 209 I CA 0.958 61.984 61.300 -0.457 0.000 1.380 209 I CB -0.310 37.284 38.000 -0.676 0.000 1.067 209 I HN 0.063 nan 8.210 nan 0.000 0.413 210 I N 0.699 121.029 120.570 -0.400 0.000 2.335 210 I HA -0.262 4.266 4.170 0.598 0.000 0.251 210 I C 1.901 177.859 176.117 -0.264 0.000 1.129 210 I CA 1.454 62.497 61.300 -0.429 0.000 1.402 210 I CB -0.082 37.626 38.000 -0.487 0.000 1.069 210 I HN 0.223 nan 8.210 nan 0.000 0.424 211 L N -0.280 120.822 121.223 -0.202 0.000 2.653 211 L HA 0.164 4.862 4.340 0.598 0.000 0.231 211 L C 0.765 177.599 176.870 -0.060 0.000 1.153 211 L CA -0.089 54.678 54.840 -0.121 0.000 0.933 211 L CB -0.016 41.973 42.059 -0.115 0.000 1.175 211 L HN 0.096 nan 8.230 nan 0.000 0.473 212 S N 0.351 116.024 115.700 -0.045 0.000 3.581 212 S HA -0.184 4.645 4.470 0.598 0.000 0.354 212 S C 0.367 175.031 174.600 0.107 0.000 1.059 212 S CA 0.935 59.163 58.200 0.045 0.000 1.060 212 S CB -1.223 61.998 63.200 0.034 0.000 0.908 212 S HN 0.474 nan 8.310 nan 0.000 0.475 213 K N 0.749 121.199 120.400 0.082 0.000 2.090 213 K HA 0.529 5.208 4.320 0.598 0.000 0.250 213 K C 1.118 177.791 176.600 0.122 0.000 1.004 213 K CA -0.190 56.160 56.287 0.106 0.000 0.919 213 K CB 0.522 33.038 32.500 0.027 0.000 1.045 213 K HN 0.258 nan 8.250 nan 0.000 0.471 214 G N 0.712 109.533 108.800 0.035 0.000 2.554 214 G HA2 0.240 4.558 3.960 0.598 0.000 0.238 214 G HA3 0.240 4.558 3.960 0.598 0.000 0.238 214 G C -0.866 173.867 174.900 -0.279 0.000 1.259 214 G CA 0.026 44.799 45.100 -0.544 0.000 0.843 214 G HN 0.624 nan 8.290 nan 0.000 0.582 215 Y N -0.384 119.635 120.300 -0.469 0.000 2.644 215 Y HA 0.721 5.629 4.550 0.596 0.000 0.338 215 Y C -0.361 175.350 175.900 -0.315 0.000 1.119 215 Y CA -1.522 56.392 58.100 -0.311 0.000 1.060 215 Y CB 1.339 39.646 38.460 -0.255 0.000 1.294 215 Y HN 0.672 nan 8.280 nan 0.000 0.472 216 N N -0.598 118.086 118.700 -0.027 0.000 3.455 216 N HA 0.321 5.419 4.740 0.598 0.000 0.358 216 N C -0.187 175.284 175.510 -0.066 0.000 1.580 216 N CA -0.922 52.056 53.050 -0.121 0.000 0.692 216 N CB 0.542 38.938 38.487 -0.153 0.000 1.978 216 N HN 0.659 nan 8.380 nan 0.000 0.651 217 K N -0.515 119.760 120.400 -0.209 0.000 2.286 217 K HA -0.051 4.627 4.320 0.598 0.000 0.203 217 K C 1.563 178.050 176.600 -0.188 0.000 1.045 217 K CA 1.505 57.554 56.287 -0.398 0.000 0.935 217 K CB -0.530 31.476 32.500 -0.825 0.000 0.737 217 K HN 0.562 nan 8.250 nan 0.000 0.460 218 A N 1.242 124.084 122.820 0.037 0.000 2.131 218 A HA -0.129 4.549 4.320 0.598 0.000 0.220 218 A C 2.295 180.003 177.584 0.206 0.000 1.158 218 A CA 1.601 53.784 52.037 0.242 0.000 0.665 218 A CB -0.791 18.328 19.000 0.197 0.000 0.795 218 A HN 0.248 nan 8.150 nan 0.000 0.460 219 V N -2.441 117.505 119.914 0.053 0.000 2.548 219 V HA -0.159 4.319 4.120 0.598 0.000 0.249 219 V C 1.733 177.878 176.094 0.085 0.000 1.055 219 V CA 2.166 64.475 62.300 0.015 0.000 1.065 219 V CB -0.768 30.940 31.823 -0.191 0.000 0.681 219 V HN 0.346 nan 8.190 nan 0.000 0.462 220 D N 0.178 120.529 120.400 -0.082 0.000 2.123 220 D HA -0.158 4.841 4.640 0.598 0.000 0.196 220 D C 1.814 178.148 176.300 0.056 0.000 0.992 220 D CA 2.014 55.865 54.000 -0.248 0.000 0.833 220 D CB -0.366 39.904 40.800 -0.883 0.000 0.954 220 D HN 0.735 nan 8.370 nan 0.000 0.455 221 W N 0.406 121.887 121.300 0.303 0.000 2.381 221 W HA -0.101 4.918 4.660 0.597 0.000 0.301 221 W C 2.440 179.177 176.519 0.363 0.000 1.205 221 W CA -0.152 57.413 57.345 0.366 0.000 1.285 221 W CB -0.520 29.125 29.460 0.309 0.000 1.133 221 W HN 0.064 nan 8.180 nan 0.000 0.521 222 W N 1.549 123.075 121.300 0.376 0.000 2.335 222 W HA -0.281 4.736 4.660 0.595 0.000 0.311 222 W C 2.058 178.741 176.519 0.273 0.000 1.213 222 W CA 2.695 60.196 57.345 0.261 0.000 1.274 222 W CB -0.934 28.619 29.460 0.154 0.000 1.148 222 W HN -0.074 nan 8.180 nan 0.000 0.498 223 A N 0.770 123.939 122.820 0.581 0.000 1.972 223 A HA -0.199 4.480 4.320 0.598 0.000 0.219 223 A C 1.963 179.855 177.584 0.514 0.000 1.169 223 A CA 1.652 54.039 52.037 0.583 0.000 0.635 223 A CB -1.158 18.180 19.000 0.564 0.000 0.810 223 A HN 0.323 nan 8.150 nan 0.000 0.446 224 L N 0.238 121.770 121.223 0.516 0.000 2.081 224 L HA -0.108 4.590 4.340 0.598 0.000 0.212 224 L C 2.325 179.375 176.870 0.299 0.000 1.080 224 L CA 2.306 57.423 54.840 0.462 0.000 0.754 224 L CB -0.972 41.455 42.059 0.614 0.000 0.893 224 L HN 0.305 nan 8.230 nan 0.000 0.433 225 G N -1.677 107.226 108.800 0.171 0.000 2.403 225 G HA2 -0.133 4.186 3.960 0.598 0.000 0.216 225 G HA3 -0.133 4.186 3.960 0.598 0.000 0.216 225 G C 1.505 176.378 174.900 -0.045 0.000 1.154 225 G CA 0.844 45.943 45.100 -0.002 0.000 0.784 225 G HN 0.330 nan 8.290 nan 0.000 0.538 226 V N 0.747 120.603 119.914 -0.096 0.000 2.295 226 V HA -0.131 4.348 4.120 0.598 0.000 0.246 226 V C 2.639 178.743 176.094 0.017 0.000 1.049 226 V CA 1.634 63.806 62.300 -0.214 0.000 1.024 226 V CB -0.500 31.029 31.823 -0.491 0.000 0.648 226 V HN 0.365 nan 8.190 nan 0.000 0.447 227 L N 0.143 121.555 121.223 0.315 0.000 1.961 227 L HA -0.156 4.543 4.340 0.598 0.000 0.210 227 L C 2.253 179.287 176.870 0.273 0.000 1.072 227 L CA 2.007 57.113 54.840 0.443 0.000 0.749 227 L CB -0.525 41.807 42.059 0.455 0.000 0.889 227 L HN 0.200 nan 8.230 nan 0.000 0.432 228 I N -1.357 119.339 120.570 0.210 0.000 2.145 228 I HA -0.390 4.139 4.170 0.598 0.000 0.244 228 I C 2.435 178.578 176.117 0.044 0.000 1.075 228 I CA 1.990 63.349 61.300 0.098 0.000 1.332 228 I CB -0.586 37.383 38.000 -0.050 0.000 1.033 228 I HN 0.422 nan 8.210 nan 0.000 0.410 229 Y N 1.451 121.717 120.300 -0.057 0.000 2.181 229 Y HA -0.277 4.630 4.550 0.595 0.000 0.288 229 Y C 2.531 178.450 175.900 0.031 0.000 1.146 229 Y CA 1.969 60.078 58.100 0.014 0.000 1.164 229 Y CB -0.376 38.096 38.460 0.020 0.000 0.982 229 Y HN 0.186 nan 8.280 nan 0.000 0.515 230 E N -0.372 120.022 120.200 0.322 0.000 2.077 230 E HA -0.239 4.469 4.350 0.598 0.000 0.193 230 E C 2.189 178.806 176.600 0.029 0.000 0.989 230 E CA 1.631 58.144 56.400 0.189 0.000 0.800 230 E CB -0.191 29.646 29.700 0.227 0.000 0.746 230 E HN 0.541 nan 8.360 nan 0.000 0.452 231 M N -0.181 119.451 119.600 0.054 0.000 2.086 231 M HA -0.150 4.689 4.480 0.598 0.000 0.261 231 M C 2.369 178.630 176.300 -0.065 0.000 1.067 231 M CA 1.644 56.926 55.300 -0.030 0.000 1.116 231 M CB -0.079 32.665 32.600 0.240 0.000 1.348 231 M HN 0.181 nan 8.290 nan 0.000 0.407 232 A N -0.503 122.304 122.820 -0.023 0.000 2.021 232 A HA 0.252 4.931 4.320 0.598 0.000 0.216 232 A C 2.187 179.876 177.584 0.176 0.000 1.163 232 A CA 1.278 53.304 52.037 -0.018 0.000 0.676 232 A CB -0.453 18.337 19.000 -0.350 0.000 0.818 232 A HN 0.463 nan 8.150 nan 0.000 0.453 233 A N -2.074 120.767 122.820 0.035 0.000 2.044 233 A HA 0.423 5.102 4.320 0.598 0.000 0.213 233 A C 1.937 179.282 177.584 -0.399 0.000 1.169 233 A CA 1.348 53.220 52.037 -0.275 0.000 0.724 233 A CB -0.508 17.885 19.000 -1.011 0.000 0.840 233 A HN 1.729 nan 8.150 nan 0.000 0.463 234 G N -2.328 106.294 108.800 -0.296 0.000 2.195 234 G HA2 -0.260 4.059 3.960 0.598 0.000 0.246 234 G HA3 -0.260 4.059 3.960 0.598 0.000 0.246 234 G C 0.093 174.947 174.900 -0.078 0.000 0.984 234 G CA 0.719 45.698 45.100 -0.202 0.000 0.633 234 G HN 1.531 nan 8.290 nan 0.000 0.525 235 Y N -1.628 118.691 120.300 0.032 0.000 2.588 235 Y HA 0.818 5.728 4.550 0.600 0.000 0.343 235 Y C -2.863 173.169 175.900 0.219 0.000 1.065 235 Y CA -3.088 55.029 58.100 0.028 0.000 1.038 235 Y CB 0.633 39.047 38.460 -0.077 0.000 1.297 235 Y HN 0.059 nan 8.280 nan 0.000 0.467 236 P HA 0.192 nan 4.420 nan 0.000 0.274 236 P C -2.234 175.088 177.300 0.036 0.000 1.237 236 P CA -1.786 61.436 63.100 0.203 0.000 0.793 236 P CB 1.159 32.958 31.700 0.166 0.000 0.977 237 P HA -0.006 nan 4.420 nan 0.000 0.226 237 P C -0.416 176.247 177.300 -1.062 0.000 1.153 237 P CA 1.290 63.553 63.100 -1.396 0.000 0.777 237 P CB 0.025 30.495 31.700 -2.050 0.000 0.794 238 F N 0.998 120.871 119.950 -0.128 0.000 2.659 238 F HA 0.414 5.299 4.527 0.596 0.000 0.342 238 F C -0.163 175.663 175.800 0.042 0.000 1.168 238 F CA -1.325 56.617 58.000 -0.096 0.000 1.003 238 F CB 0.841 39.815 39.000 -0.044 0.000 1.267 238 F HN -0.224 nan 8.300 nan 0.000 0.463 239 F N 0.822 120.827 119.950 0.092 0.000 2.613 239 F HA 1.032 5.917 4.527 0.597 0.000 0.314 239 F C -0.791 175.023 175.800 0.024 0.000 1.075 239 F CA -1.570 56.467 58.000 0.062 0.000 0.945 239 F CB 1.581 40.613 39.000 0.053 0.000 1.310 239 F HN 0.642 nan 8.300 nan 0.000 0.467 240 A N 1.391 124.353 122.820 0.236 0.000 2.483 240 A HA 0.472 5.150 4.320 0.598 0.000 0.294 240 A C -0.756 176.907 177.584 0.132 0.000 1.077 240 A CA -0.482 51.621 52.037 0.109 0.000 0.633 240 A CB 0.521 19.512 19.000 -0.014 0.000 1.318 240 A HN 0.677 nan 8.150 nan 0.000 0.455 241 D N 0.127 120.570 120.400 0.071 0.000 2.249 241 D HA 0.097 5.095 4.640 0.598 0.000 0.205 241 D C -0.090 176.222 176.300 0.021 0.000 0.962 241 D CA 1.301 55.334 54.000 0.055 0.000 0.860 241 D CB 0.331 41.154 40.800 0.039 0.000 0.955 241 D HN 0.369 nan 8.370 nan 0.000 0.505 242 Q N -0.451 119.341 119.800 -0.013 0.000 2.365 242 Q HA 0.282 4.981 4.340 0.598 0.000 0.269 242 Q C -1.889 174.031 176.000 -0.134 0.000 1.061 242 Q CA -2.001 53.769 55.803 -0.054 0.000 0.816 242 Q CB 1.833 30.539 28.738 -0.053 0.000 1.325 242 Q HN -0.152 nan 8.270 nan 0.000 0.446 243 P HA -0.207 nan 4.420 nan 0.000 0.216 243 P C 1.421 178.224 177.300 -0.828 0.000 1.157 243 P CA 1.601 64.411 63.100 -0.482 0.000 0.880 243 P CB -0.048 31.436 31.700 -0.359 0.000 0.791 244 I N -2.247 118.049 120.570 -0.456 0.000 2.286 244 I HA -0.283 4.246 4.170 0.598 0.000 0.248 244 I C 1.935 177.941 176.117 -0.185 0.000 1.115 244 I CA 1.612 62.742 61.300 -0.282 0.000 1.392 244 I CB -1.309 36.654 38.000 -0.061 0.000 1.065 244 I HN -0.027 nan 8.210 nan 0.000 0.418 245 Q N 1.726 121.433 119.800 -0.155 0.000 2.124 245 Q HA -0.088 4.610 4.340 0.598 0.000 0.202 245 Q C 2.397 178.337 176.000 -0.099 0.000 0.977 245 Q CA 1.830 57.575 55.803 -0.097 0.000 0.850 245 Q CB -0.372 28.324 28.738 -0.070 0.000 0.901 245 Q HN 0.599 nan 8.270 nan 0.000 0.429 246 I N 0.040 120.519 120.570 -0.152 0.000 2.163 246 I HA -0.294 4.234 4.170 0.598 0.000 0.243 246 I C 1.881 177.992 176.117 -0.010 0.000 1.085 246 I CA 1.186 62.440 61.300 -0.077 0.000 1.347 246 I CB -0.491 37.464 38.000 -0.075 0.000 1.044 246 I HN 0.178 nan 8.210 nan 0.000 0.408 247 Y N 1.530 121.797 120.300 -0.055 0.000 2.165 247 Y HA -0.239 4.669 4.550 0.596 0.000 0.286 247 Y C 2.558 178.378 175.900 -0.133 0.000 1.155 247 Y CA 0.961 58.998 58.100 -0.105 0.000 1.164 247 Y CB -1.252 37.158 38.460 -0.082 0.000 0.978 247 Y HN 0.323 nan 8.280 nan 0.000 0.513 248 E N 0.180 120.406 120.200 0.043 0.000 2.110 248 E HA -0.178 4.531 4.350 0.598 0.000 0.193 248 E C 2.072 178.639 176.600 -0.054 0.000 0.988 248 E CA 1.212 57.604 56.400 -0.013 0.000 0.804 248 E CB -0.204 29.485 29.700 -0.017 0.000 0.745 248 E HN 0.459 nan 8.360 nan 0.000 0.458 249 K N 0.672 121.038 120.400 -0.058 0.000 2.026 249 K HA -0.123 4.556 4.320 0.598 0.000 0.208 249 K C 2.201 178.647 176.600 -0.257 0.000 1.048 249 K CA 1.171 57.428 56.287 -0.049 0.000 0.929 249 K CB -0.163 32.370 32.500 0.056 0.000 0.713 249 K HN 0.110 nan 8.250 nan 0.000 0.439 250 I N 1.013 121.292 120.570 -0.485 0.000 2.179 250 I HA -0.256 4.272 4.170 0.598 0.000 0.242 250 I C 2.413 178.288 176.117 -0.403 0.000 1.088 250 I CA 1.150 61.960 61.300 -0.817 0.000 1.357 250 I CB -0.454 37.225 38.000 -0.535 0.000 1.051 250 I HN 0.046 nan 8.210 nan 0.000 0.409 251 V N -1.216 118.553 119.914 -0.243 0.000 2.667 251 V HA -0.152 4.327 4.120 0.598 0.000 0.252 251 V C 2.522 178.560 176.094 -0.094 0.000 1.065 251 V CA 1.738 63.937 62.300 -0.168 0.000 1.083 251 V CB -0.851 30.890 31.823 -0.136 0.000 0.692 251 V HN 0.536 nan 8.190 nan 0.000 0.468 252 S N 1.352 117.007 115.700 -0.075 0.000 2.419 252 S HA 0.076 4.904 4.470 0.598 0.000 0.233 252 S C 1.739 176.349 174.600 0.015 0.000 1.016 252 S CA 0.806 58.992 58.200 -0.024 0.000 0.974 252 S CB -1.382 61.810 63.200 -0.014 0.000 0.786 252 S HN 2.148 nan 8.310 nan 0.000 0.492 253 G N 1.642 110.458 108.800 0.028 0.000 2.352 253 G HA2 -0.237 4.081 3.960 0.598 0.000 0.283 253 G HA3 -0.237 4.081 3.960 0.598 0.000 0.283 253 G C -0.379 174.609 174.900 0.148 0.000 0.946 253 G CA 0.361 45.555 45.100 0.156 0.000 1.317 253 G HN 0.602 nan 8.290 nan 0.000 0.478 254 K N 0.247 120.754 120.400 0.177 0.000 2.579 254 K HA 0.506 5.184 4.320 0.598 0.000 0.250 254 K C -0.520 176.098 176.600 0.031 0.000 0.952 254 K CA -0.747 55.584 56.287 0.073 0.000 0.857 254 K CB 2.459 34.980 32.500 0.034 0.000 1.123 254 K HN 0.123 nan 8.250 nan 0.000 0.433 255 V N 4.332 124.162 119.914 -0.141 0.000 2.495 255 V HA 0.478 4.957 4.120 0.598 0.000 0.298 255 V C -0.255 175.476 176.094 -0.604 0.000 1.031 255 V CA -0.994 61.037 62.300 -0.448 0.000 0.871 255 V CB 1.738 33.217 31.823 -0.574 0.000 0.988 255 V HN 0.609 nan 8.190 nan 0.000 0.432 256 R N 3.628 123.791 120.500 -0.561 0.000 2.460 256 R HA 0.601 5.300 4.340 0.598 0.000 0.303 256 R C -1.377 174.586 176.300 -0.563 0.000 0.968 256 R CA -0.389 55.431 56.100 -0.467 0.000 0.889 256 R CB 1.546 31.714 30.300 -0.219 0.000 1.123 256 R HN 0.488 nan 8.270 nan 0.000 0.455 257 F N 2.053 121.941 119.950 -0.103 0.000 2.422 257 F HA 0.387 5.271 4.527 0.596 0.000 0.333 257 F C -1.515 173.948 175.800 -0.560 0.000 1.095 257 F CA -2.787 54.985 58.000 -0.379 0.000 1.038 257 F CB 0.278 39.130 39.000 -0.246 0.000 1.156 257 F HN 0.234 nan 8.300 nan 0.000 0.483 258 P HA -0.022 nan 4.420 nan 0.000 0.265 258 P C 0.730 177.704 177.300 -0.543 0.000 1.187 258 P CA 0.250 62.895 63.100 -0.760 0.000 0.766 258 P CB 0.625 31.507 31.700 -1.364 0.000 0.820 259 S N 2.172 117.721 115.700 -0.252 0.000 2.419 259 S HA -0.253 4.576 4.470 0.598 0.000 0.235 259 S C 1.580 176.158 174.600 -0.036 0.000 1.019 259 S CA 1.514 59.660 58.200 -0.091 0.000 0.982 259 S CB -1.338 61.853 63.200 -0.015 0.000 0.789 259 S HN 0.707 nan 8.310 nan 0.000 0.490 260 H N -0.598 118.490 119.070 0.031 0.000 2.545 260 H HA 0.277 5.190 4.556 0.596 0.000 0.282 260 H C -0.007 175.447 175.328 0.211 0.000 1.020 260 H CA 0.022 56.128 56.048 0.097 0.000 1.243 260 H CB -0.747 29.067 29.762 0.087 0.000 1.377 260 H HN 0.321 nan 8.280 nan 0.000 0.581 261 F N 2.951 122.732 119.950 -0.281 0.000 2.543 261 F HA 0.123 5.010 4.527 0.600 0.000 0.375 261 F C 1.057 176.781 175.800 -0.127 0.000 1.075 261 F CA -0.809 57.064 58.000 -0.213 0.000 1.225 261 F CB 0.205 39.009 39.000 -0.327 0.000 1.099 261 F HN 0.323 nan 8.300 nan 0.000 0.561 262 S N 1.600 117.328 115.700 0.047 0.000 2.580 262 S HA 0.064 4.893 4.470 0.598 0.000 0.266 262 S C 1.234 175.815 174.600 -0.032 0.000 1.354 262 S CA -0.083 58.135 58.200 0.030 0.000 1.008 262 S CB 0.800 64.043 63.200 0.072 0.000 0.898 262 S HN 0.663 nan 8.310 nan 0.000 0.555 263 S N 0.264 115.958 115.700 -0.011 0.000 2.436 263 S HA -0.052 4.777 4.470 0.598 0.000 0.228 263 S C 1.035 175.608 174.600 -0.045 0.000 1.014 263 S CA 0.687 58.861 58.200 -0.044 0.000 0.950 263 S CB -0.635 62.555 63.200 -0.016 0.000 0.784 263 S HN 0.744 nan 8.310 nan 0.000 0.504 264 D N 1.703 122.123 120.400 0.033 0.000 2.117 264 D HA -0.026 4.972 4.640 0.598 0.000 0.197 264 D C 1.836 178.123 176.300 -0.023 0.000 0.987 264 D CA 0.796 54.882 54.000 0.144 0.000 0.829 264 D CB -0.487 40.484 40.800 0.285 0.000 0.961 264 D HN 0.337 nan 8.370 nan 0.000 0.460 265 L N 1.246 122.304 121.223 -0.276 0.000 1.994 265 L HA -0.143 4.556 4.340 0.598 0.000 0.208 265 L C 1.902 178.357 176.870 -0.691 0.000 1.071 265 L CA 1.845 56.188 54.840 -0.829 0.000 0.745 265 L CB -0.467 41.053 42.059 -0.897 0.000 0.892 265 L HN -0.154 nan 8.230 nan 0.000 0.431 266 K N -0.422 119.630 120.400 -0.580 0.000 2.044 266 K HA -0.253 4.426 4.320 0.598 0.000 0.210 266 K C 1.911 178.163 176.600 -0.580 0.000 1.049 266 K CA 1.988 57.753 56.287 -0.870 0.000 0.927 266 K CB -0.413 31.644 32.500 -0.737 0.000 0.713 266 K HN 0.494 nan 8.250 nan 0.000 0.443 267 D N 0.593 120.804 120.400 -0.315 0.000 2.084 267 D HA -0.148 4.851 4.640 0.598 0.000 0.194 267 D C 1.830 177.961 176.300 -0.282 0.000 0.990 267 D CA 0.787 54.686 54.000 -0.169 0.000 0.826 267 D CB 0.000 40.822 40.800 0.036 0.000 0.971 267 D HN 0.041 nan 8.370 nan 0.000 0.453 268 L N -0.047 120.875 121.223 -0.502 0.000 1.997 268 L HA -0.214 4.484 4.340 0.598 0.000 0.216 268 L C 2.159 178.747 176.870 -0.470 0.000 1.074 268 L CA 1.179 55.566 54.840 -0.755 0.000 0.763 268 L CB -0.360 41.191 42.059 -0.847 0.000 0.890 268 L HN 0.267 nan 8.230 nan 0.000 0.434 269 L N -0.309 120.664 121.223 -0.416 0.000 2.131 269 L HA -0.191 4.507 4.340 0.598 0.000 0.210 269 L C 2.707 179.512 176.870 -0.109 0.000 1.092 269 L CA 1.554 56.266 54.840 -0.214 0.000 0.759 269 L CB -1.032 40.972 42.059 -0.092 0.000 0.903 269 L HN 0.226 nan 8.230 nan 0.000 0.435 270 R N -0.683 119.740 120.500 -0.128 0.000 2.120 270 R HA -0.149 4.549 4.340 0.598 0.000 0.234 270 R C 1.848 178.082 176.300 -0.109 0.000 1.123 270 R CA 1.614 57.694 56.100 -0.034 0.000 0.975 270 R CB -0.246 30.040 30.300 -0.024 0.000 0.866 270 R HN 0.515 nan 8.270 nan 0.000 0.446 271 N N -0.467 118.071 118.700 -0.271 0.000 2.333 271 N HA -0.062 5.037 4.740 0.598 0.000 0.178 271 N C 1.210 176.623 175.510 -0.163 0.000 1.018 271 N CA 0.284 53.100 53.050 -0.389 0.000 0.882 271 N CB 0.166 37.960 38.487 -1.156 0.000 0.984 271 N HN -0.023 nan 8.380 nan 0.000 0.434 272 L N 0.550 121.695 121.223 -0.130 0.000 2.068 272 L HA 0.092 4.790 4.340 0.598 0.000 0.204 272 L C 0.760 177.598 176.870 -0.054 0.000 1.076 272 L CA 1.351 56.201 54.840 0.016 0.000 0.753 272 L CB -0.632 41.428 42.059 0.001 0.000 0.910 272 L HN 0.202 nan 8.230 nan 0.000 0.439 273 L N 0.519 121.595 121.223 -0.245 0.000 2.934 273 L HA 0.167 4.865 4.340 0.598 0.000 0.233 273 L C 0.025 176.818 176.870 -0.129 0.000 1.358 273 L CA -0.265 54.186 54.840 -0.649 0.000 1.233 273 L CB -0.356 41.297 42.059 -0.677 0.000 1.594 273 L HN 0.181 nan 8.230 nan 0.000 0.439 274 Q N -0.024 119.903 119.800 0.211 0.000 2.340 274 Q HA 0.201 4.899 4.340 0.598 0.000 0.259 274 Q C 0.556 176.835 176.000 0.465 0.000 0.964 274 Q CA -0.214 55.764 55.803 0.291 0.000 0.900 274 Q CB 1.821 30.670 28.738 0.185 0.000 1.228 274 Q HN 0.207 nan 8.270 nan 0.000 0.449 275 V N 2.414 122.564 119.914 0.393 0.000 2.407 275 V HA -0.129 4.350 4.120 0.598 0.000 0.248 275 V C 0.787 176.949 176.094 0.112 0.000 1.055 275 V CA 1.795 64.217 62.300 0.203 0.000 1.049 275 V CB -0.480 31.409 31.823 0.108 0.000 0.662 275 V HN 0.816 nan 8.190 nan 0.000 0.455 276 D N 0.236 120.708 120.400 0.121 0.000 2.336 276 D HA 0.123 5.122 4.640 0.598 0.000 0.249 276 D C 0.938 177.300 176.300 0.103 0.000 1.213 276 D CA 0.054 54.106 54.000 0.086 0.000 0.870 276 D CB 1.162 42.009 40.800 0.078 0.000 1.076 276 D HN 0.171 nan 8.370 nan 0.000 0.483 277 L N 2.998 124.270 121.223 0.081 0.000 2.265 277 L HA -0.135 4.564 4.340 0.598 0.000 0.215 277 L C 2.467 179.389 176.870 0.088 0.000 1.117 277 L CA 1.431 56.325 54.840 0.090 0.000 0.782 277 L CB -0.445 41.649 42.059 0.058 0.000 0.914 277 L HN 0.529 nan 8.230 nan 0.000 0.441 278 T N -3.910 110.688 114.554 0.073 0.000 3.160 278 T HA -0.074 4.635 4.350 0.598 0.000 0.257 278 T C 1.565 176.319 174.700 0.090 0.000 1.147 278 T CA 0.766 62.907 62.100 0.068 0.000 1.064 278 T CB 0.023 68.921 68.868 0.051 0.000 0.949 278 T HN 0.273 nan 8.240 nan 0.000 0.526 279 K N -0.426 120.044 120.400 0.117 0.000 2.450 279 K HA 0.296 4.974 4.320 0.598 0.000 0.206 279 K C 0.784 177.510 176.600 0.209 0.000 1.148 279 K CA -0.431 55.945 56.287 0.147 0.000 1.014 279 K CB 0.686 33.258 32.500 0.119 0.000 0.966 279 K HN 0.140 nan 8.250 nan 0.000 0.566 280 R N 1.453 122.077 120.500 0.206 0.000 2.370 280 R HA 0.068 4.766 4.340 0.598 0.000 0.309 280 R C -0.717 175.774 176.300 0.318 0.000 1.059 280 R CA -0.339 55.914 56.100 0.255 0.000 0.981 280 R CB 0.185 30.647 30.300 0.270 0.000 0.972 280 R HN -0.206 nan 8.270 nan 0.000 0.437 281 F N 2.930 122.898 119.950 0.030 0.000 2.629 281 F HA 0.055 4.939 4.527 0.595 0.000 0.369 281 F C 1.824 177.493 175.800 -0.218 0.000 1.125 281 F CA 1.576 59.535 58.000 -0.069 0.000 1.330 281 F CB 0.561 39.527 39.000 -0.058 0.000 1.071 281 F HN 0.896 nan 8.300 nan 0.000 0.595 282 G N 2.570 111.146 108.800 -0.373 0.000 2.363 282 G HA2 -0.390 3.928 3.960 0.598 0.000 0.238 282 G HA3 -0.390 3.928 3.960 0.598 0.000 0.238 282 G C 1.000 175.779 174.900 -0.202 0.000 1.062 282 G CA 0.429 45.061 45.100 -0.781 0.000 0.629 282 G HN 0.637 nan 8.290 nan 0.000 0.514 283 N N 0.685 119.380 118.700 -0.010 0.000 2.295 283 N HA 0.465 5.563 4.740 0.598 0.000 0.221 283 N C 0.508 176.036 175.510 0.031 0.000 1.129 283 N CA 0.109 53.207 53.050 0.080 0.000 0.836 283 N CB -0.129 38.446 38.487 0.147 0.000 1.040 283 N HN 0.593 nan 8.380 nan 0.000 0.494 284 L N -0.381 120.825 121.223 -0.029 0.000 2.235 284 L HA 0.403 5.102 4.340 0.598 0.000 0.260 284 L C 1.570 178.406 176.870 -0.057 0.000 1.025 284 L CA -1.029 53.790 54.840 -0.035 0.000 0.836 284 L CB 0.852 42.881 42.059 -0.050 0.000 1.395 284 L HN -0.103 nan 8.230 nan 0.000 0.443 285 K N -0.192 120.179 120.400 -0.048 0.000 2.113 285 K HA -0.176 4.503 4.320 0.598 0.000 0.208 285 K C 0.655 177.214 176.600 -0.069 0.000 1.047 285 K CA 1.886 58.145 56.287 -0.047 0.000 0.928 285 K CB -0.448 32.032 32.500 -0.033 0.000 0.716 285 K HN 0.579 nan 8.250 nan 0.000 0.446 286 D N 0.994 121.331 120.400 -0.105 0.000 2.349 286 D HA 0.063 5.061 4.640 0.598 0.000 0.224 286 D C 1.312 177.513 176.300 -0.164 0.000 1.029 286 D CA 0.828 54.749 54.000 -0.131 0.000 0.879 286 D CB 0.209 40.910 40.800 -0.165 0.000 0.906 286 D HN 0.465 nan 8.370 nan 0.000 0.528 287 G N 1.627 110.331 108.800 -0.159 0.000 2.665 287 G HA2 -0.430 3.888 3.960 0.598 0.000 0.326 287 G HA3 -0.430 3.888 3.960 0.598 0.000 0.326 287 G C 1.162 175.886 174.900 -0.293 0.000 1.231 287 G CA 0.649 45.650 45.100 -0.164 0.000 0.992 287 G HN 0.312 nan 8.290 nan 0.000 0.549 288 V N 1.973 121.737 119.914 -0.251 0.000 2.871 288 V HA -0.014 4.464 4.120 0.598 0.000 0.256 288 V C 2.487 178.355 176.094 -0.376 0.000 1.082 288 V CA 2.385 64.460 62.300 -0.376 0.000 1.105 288 V CB -0.549 31.161 31.823 -0.189 0.000 0.713 288 V HN 0.611 nan 8.190 nan 0.000 0.473 289 N N 0.628 119.150 118.700 -0.296 0.000 2.309 289 N HA -0.131 4.967 4.740 0.598 0.000 0.182 289 N C 1.370 176.721 175.510 -0.264 0.000 1.018 289 N CA 1.401 54.289 53.050 -0.269 0.000 0.876 289 N CB -0.404 37.964 38.487 -0.197 0.000 0.972 289 N HN 0.492 nan 8.380 nan 0.000 0.434 290 D N 1.032 121.201 120.400 -0.385 0.000 2.133 290 D HA -0.115 4.884 4.640 0.598 0.000 0.195 290 D C 2.027 178.127 176.300 -0.333 0.000 0.997 290 D CA 0.745 54.381 54.000 -0.607 0.000 0.840 290 D CB -0.128 39.926 40.800 -1.243 0.000 0.947 290 D HN 0.330 nan 8.370 nan 0.000 0.452 291 I N 0.569 121.001 120.570 -0.230 0.000 2.206 291 I HA -0.186 4.342 4.170 0.598 0.000 0.239 291 I C 2.319 178.514 176.117 0.129 0.000 1.078 291 I CA 0.801 62.148 61.300 0.077 0.000 1.367 291 I CB -0.176 37.747 38.000 -0.130 0.000 1.078 291 I HN -0.110 nan 8.210 nan 0.000 0.413 292 K N 0.857 121.137 120.400 -0.200 0.000 2.113 292 K HA -0.178 4.501 4.320 0.598 0.000 0.208 292 K C 1.531 178.234 176.600 0.172 0.000 1.047 292 K CA 1.408 57.543 56.287 -0.254 0.000 0.928 292 K CB -0.335 31.703 32.500 -0.770 0.000 0.716 292 K HN 0.330 nan 8.250 nan 0.000 0.446 293 N N 0.215 118.980 118.700 0.110 0.000 2.467 293 N HA -0.085 5.013 4.740 0.598 0.000 0.184 293 N C 0.440 176.116 175.510 0.276 0.000 1.106 293 N CA 0.302 53.455 53.050 0.170 0.000 0.892 293 N CB -0.189 38.330 38.487 0.053 0.000 0.969 293 N HN 0.264 nan 8.380 nan 0.000 0.454 294 H N 1.673 120.945 119.070 0.337 0.000 2.871 294 H HA 0.005 4.919 4.556 0.598 0.000 0.355 294 H C 0.633 176.173 175.328 0.354 0.000 1.092 294 H CA 0.527 56.809 56.048 0.389 0.000 1.420 294 H CB 1.153 31.224 29.762 0.514 0.000 1.400 294 H HN -0.194 nan 8.280 nan 0.000 0.604 295 K N 3.329 123.677 120.400 -0.087 0.000 2.147 295 K HA -0.165 4.513 4.320 0.598 0.000 0.205 295 K C 1.898 178.651 176.600 0.254 0.000 1.049 295 K CA 1.162 57.480 56.287 0.052 0.000 0.936 295 K CB -0.486 31.957 32.500 -0.095 0.000 0.722 295 K HN 0.613 nan 8.250 nan 0.000 0.446 296 W N 0.144 121.630 121.300 0.311 0.000 2.342 296 W HA -0.136 4.878 4.660 0.590 0.000 0.297 296 W C 0.843 177.307 176.519 -0.092 0.000 1.213 296 W CA 1.297 58.657 57.345 0.026 0.000 1.251 296 W CB -0.155 29.205 29.460 -0.166 0.000 1.136 296 W HN -0.003 nan 8.180 nan 0.000 0.526 297 F N 0.128 120.243 119.950 0.276 0.000 2.773 297 F HA 0.236 5.119 4.527 0.594 0.000 0.304 297 F C 2.132 177.937 175.800 0.009 0.000 1.129 297 F CA 0.514 58.563 58.000 0.081 0.000 1.378 297 F CB -1.041 38.198 39.000 0.398 0.000 1.095 297 F HN -0.064 nan 8.300 nan 0.000 0.565 298 A N -0.069 122.840 122.820 0.149 0.000 1.978 298 A HA -0.229 4.450 4.320 0.598 0.000 0.220 298 A C 2.290 179.886 177.584 0.020 0.000 1.170 298 A CA 2.269 54.367 52.037 0.103 0.000 0.636 298 A CB -1.200 17.835 19.000 0.058 0.000 0.810 298 A HN 0.374 nan 8.150 nan 0.000 0.448 299 T N -3.314 111.200 114.554 -0.067 0.000 3.129 299 T HA 0.120 4.829 4.350 0.598 0.000 0.251 299 T C 0.543 175.149 174.700 -0.155 0.000 1.117 299 T CA 0.710 62.745 62.100 -0.109 0.000 1.034 299 T CB -0.600 68.175 68.868 -0.154 0.000 0.968 299 T HN 0.199 nan 8.240 nan 0.000 0.526 300 T N 3.386 117.819 114.554 -0.201 0.000 2.794 300 T HA 0.251 4.960 4.350 0.598 0.000 0.296 300 T C -0.495 173.919 174.700 -0.477 0.000 0.949 300 T CA -0.394 61.445 62.100 -0.435 0.000 1.101 300 T CB 0.970 69.388 68.868 -0.750 0.000 0.905 300 T HN 0.201 nan 8.240 nan 0.000 0.516 301 D N 2.236 122.439 120.400 -0.329 0.000 2.456 301 D HA 0.203 5.202 4.640 0.598 0.000 0.219 301 D C 0.293 176.523 176.300 -0.116 0.000 1.126 301 D CA -0.784 53.124 54.000 -0.153 0.000 0.890 301 D CB 0.301 41.071 40.800 -0.050 0.000 1.025 301 D HN 0.588 nan 8.370 nan 0.000 0.511 302 W N 2.815 124.150 121.300 0.059 0.000 2.358 302 W HA -0.122 4.885 4.660 0.580 0.000 0.303 302 W C 1.927 178.506 176.519 0.101 0.000 1.208 302 W CA -0.025 57.359 57.345 0.066 0.000 1.274 302 W CB -0.270 29.204 29.460 0.024 0.000 1.138 302 W HN 0.421 nan 8.180 nan 0.000 0.515 303 I N 0.653 121.397 120.570 0.289 0.000 2.226 303 I HA -0.270 4.259 4.170 0.598 0.000 0.245 303 I C 2.515 178.745 176.117 0.188 0.000 1.100 303 I CA 1.906 63.338 61.300 0.221 0.000 1.374 303 I CB -1.388 36.699 38.000 0.145 0.000 1.057 303 I HN -0.008 nan 8.210 nan 0.000 0.413 304 A N 0.224 123.125 122.820 0.134 0.000 1.970 304 A HA -0.039 4.639 4.320 0.598 0.000 0.216 304 A C 2.264 179.934 177.584 0.144 0.000 1.170 304 A CA 0.872 52.964 52.037 0.093 0.000 0.645 304 A CB -0.518 18.517 19.000 0.058 0.000 0.816 304 A HN 0.262 nan 8.150 nan 0.000 0.447 305 I N -1.108 119.577 120.570 0.192 0.000 2.142 305 I HA -0.241 4.287 4.170 0.598 0.000 0.240 305 I C 2.429 178.799 176.117 0.421 0.000 1.078 305 I CA 1.771 63.252 61.300 0.301 0.000 1.343 305 I CB -1.536 36.577 38.000 0.189 0.000 1.046 305 I HN 0.574 nan 8.210 nan 0.000 0.405 306 Y N 2.289 122.735 120.300 0.243 0.000 2.151 306 Y HA -0.284 4.613 4.550 0.577 0.000 0.284 306 Y C 2.488 178.313 175.900 -0.124 0.000 1.166 306 Y CA 1.903 60.028 58.100 0.041 0.000 1.163 306 Y CB -0.541 37.866 38.460 -0.089 0.000 0.974 306 Y HN 0.326 nan 8.280 nan 0.000 0.511 307 Q N -0.046 119.559 119.800 -0.325 0.000 2.425 307 Q HA 0.103 4.802 4.340 0.598 0.000 0.204 307 Q C 0.116 175.928 176.000 -0.314 0.000 0.933 307 Q CA 0.406 55.949 55.803 -0.434 0.000 0.939 307 Q CB 0.200 28.805 28.738 -0.222 0.000 1.044 307 Q HN 0.403 nan 8.270 nan 0.000 0.513 308 R N 0.344 120.707 120.500 -0.229 0.000 3.656 308 R HA -0.186 4.513 4.340 0.598 0.000 0.297 308 R C 0.278 176.531 176.300 -0.078 0.000 1.166 308 R CA 1.074 56.942 56.100 -0.387 0.000 0.799 308 R CB -1.686 28.159 30.300 -0.757 0.000 1.285 308 R HN 0.361 nan 8.270 nan 0.000 0.477 309 K N -0.939 119.482 120.400 0.035 0.000 2.358 309 K HA 0.188 4.867 4.320 0.598 0.000 0.197 309 K C 0.488 177.143 176.600 0.091 0.000 1.025 309 K CA -0.133 56.178 56.287 0.040 0.000 1.104 309 K CB 0.792 33.286 32.500 -0.010 0.000 0.855 309 K HN -0.044 nan 8.250 nan 0.000 0.531 310 V N 3.833 123.868 119.914 0.201 0.000 2.614 310 V HA -0.000 4.479 4.120 0.598 0.000 0.291 310 V C 0.209 176.352 176.094 0.082 0.000 1.049 310 V CA -0.649 61.728 62.300 0.129 0.000 1.038 310 V CB 0.862 32.796 31.823 0.185 0.000 0.980 310 V HN 0.397 nan 8.190 nan 0.000 0.481 311 E N 3.674 123.814 120.200 -0.101 0.000 2.344 311 E HA 0.534 5.242 4.350 0.598 0.000 0.270 311 E C -0.007 176.291 176.600 -0.503 0.000 1.021 311 E CA -0.396 55.885 56.400 -0.199 0.000 0.887 311 E CB 0.876 30.460 29.700 -0.194 0.000 0.997 311 E HN 0.779 nan 8.360 nan 0.000 0.429 312 A N 4.794 127.293 122.820 -0.534 0.000 2.425 312 A HA 0.228 4.906 4.320 0.598 0.000 0.249 312 A C -1.220 175.911 177.584 -0.755 0.000 1.084 312 A CA -1.292 50.196 52.037 -0.915 0.000 0.781 312 A CB -0.008 18.676 19.000 -0.527 0.000 1.019 312 A HN 0.773 nan 8.150 nan 0.000 0.490 313 P HA -0.039 nan 4.420 nan 0.000 0.222 313 P C -0.208 176.815 177.300 -0.462 0.000 1.147 313 P CA 1.240 63.873 63.100 -0.779 0.000 0.790 313 P CB -0.011 30.921 31.700 -1.281 0.000 0.780 314 F N -0.133 119.498 119.950 -0.531 0.000 2.651 314 F HA 0.479 5.361 4.527 0.591 0.000 0.329 314 F C -1.755 173.925 175.800 -0.201 0.000 1.186 314 F CA -1.671 56.139 58.000 -0.317 0.000 1.046 314 F CB 0.764 39.597 39.000 -0.278 0.000 1.296 314 F HN -0.420 nan 8.300 nan 0.000 0.497 315 I N 7.809 127.938 120.570 -0.734 0.000 2.354 315 I HA 0.487 5.015 4.170 0.598 0.000 0.292 315 I C -2.144 173.434 176.117 -0.899 0.000 0.989 315 I CA -2.458 58.438 61.300 -0.672 0.000 1.188 315 I CB 1.377 39.187 38.000 -0.318 0.000 1.342 315 I HN 0.419 nan 8.210 nan 0.000 0.457 316 P HA 0.122 nan 4.420 nan 0.000 0.268 316 P C -1.173 176.055 177.300 -0.120 0.000 1.205 316 P CA -0.581 62.253 63.100 -0.443 0.000 0.771 316 P CB 0.217 31.792 31.700 -0.210 0.000 0.858 317 K N 2.906 123.311 120.400 0.008 0.000 2.430 317 K HA 0.138 4.816 4.320 0.598 0.000 0.280 317 K C -0.335 176.346 176.600 0.134 0.000 1.063 317 K CA 0.605 56.941 56.287 0.082 0.000 1.071 317 K CB -0.825 31.735 32.500 0.101 0.000 0.899 317 K HN 0.389 nan 8.250 nan 0.000 0.473 318 F N 2.072 122.020 119.950 -0.004 0.000 2.458 318 F HA 0.329 5.213 4.527 0.594 0.000 0.336 318 F C 0.286 176.103 175.800 0.028 0.000 1.114 318 F CA -0.629 57.379 58.000 0.013 0.000 0.987 318 F CB 1.420 40.417 39.000 -0.004 0.000 1.130 318 F HN 0.386 nan 8.300 nan 0.000 0.458 319 K N 3.426 123.481 120.400 -0.574 0.000 2.402 319 K HA 0.535 5.213 4.320 0.598 0.000 0.203 319 K C -0.189 176.061 176.600 -0.583 0.000 1.077 319 K CA 0.249 56.300 56.287 -0.395 0.000 1.051 319 K CB 1.361 33.755 32.500 -0.177 0.000 0.907 319 K HN 0.819 nan 8.250 nan 0.000 0.554 320 G N -0.066 107.996 108.800 -1.230 0.000 2.340 320 G HA2 0.105 4.424 3.960 0.598 0.000 0.300 320 G HA3 0.105 4.424 3.960 0.598 0.000 0.300 320 G C -2.646 171.936 174.900 -0.530 0.000 1.488 320 G CA -1.036 43.670 45.100 -0.657 0.000 0.878 320 G HN -0.302 nan 8.290 nan 0.000 0.618 321 P HA 0.022 nan 4.420 nan 0.000 0.215 321 P C 1.534 178.814 177.300 -0.034 0.000 1.157 321 P CA 2.102 65.313 63.100 0.184 0.000 0.874 321 P CB 0.262 32.143 31.700 0.302 0.000 0.790 322 G N -1.156 107.447 108.800 -0.329 0.000 3.936 322 G HA2 0.112 4.431 3.960 0.598 0.000 0.296 322 G HA3 0.112 4.431 3.960 0.598 0.000 0.296 322 G C -0.650 174.111 174.900 -0.232 0.000 1.121 322 G CA -0.109 44.612 45.100 -0.631 0.000 0.899 322 G HN 0.153 nan 8.290 nan 0.000 0.542 323 D N 0.111 120.453 120.400 -0.096 0.000 2.372 323 D HA 0.352 5.351 4.640 0.598 0.000 0.243 323 D C 1.397 177.775 176.300 0.130 0.000 1.121 323 D CA 0.345 54.325 54.000 -0.032 0.000 0.898 323 D CB 1.159 41.892 40.800 -0.112 0.000 1.202 323 D HN 0.049 nan 8.370 nan 0.000 0.428 324 T N -1.442 113.198 114.554 0.143 0.000 3.231 324 T HA 0.116 4.825 4.350 0.598 0.000 0.292 324 T C 1.201 176.078 174.700 0.294 0.000 1.001 324 T CA 0.086 62.354 62.100 0.280 0.000 0.920 324 T CB -0.320 68.647 68.868 0.165 0.000 1.140 324 T HN 0.263 nan 8.240 nan 0.000 0.525 325 S N 1.818 117.631 115.700 0.188 0.000 2.461 325 S HA -0.020 4.808 4.470 0.598 0.000 0.228 325 S C 1.579 176.250 174.600 0.118 0.000 1.005 325 S CA 0.065 58.345 58.200 0.134 0.000 0.942 325 S CB -0.525 62.722 63.200 0.079 0.000 0.776 325 S HN 0.395 nan 8.310 nan 0.000 0.514 326 N N 1.038 119.800 118.700 0.104 0.000 2.575 326 N HA 0.206 5.305 4.740 0.598 0.000 0.192 326 N C -0.903 174.422 175.510 -0.308 0.000 1.200 326 N CA 0.452 53.464 53.050 -0.064 0.000 0.897 326 N CB -0.266 38.181 38.487 -0.067 0.000 0.990 326 N HN 0.431 nan 8.380 nan 0.000 0.449 327 F N 0.185 120.219 119.950 0.141 0.000 2.546 327 F HA 0.293 5.172 4.527 0.587 0.000 0.320 327 F C 0.642 176.523 175.800 0.136 0.000 1.076 327 F CA -1.263 56.839 58.000 0.170 0.000 0.928 327 F CB 1.189 40.322 39.000 0.223 0.000 1.189 327 F HN -0.262 nan 8.300 nan 0.000 0.465 328 D N 0.900 121.481 120.400 0.301 0.000 2.363 328 D HA 0.101 5.099 4.640 0.598 0.000 0.240 328 D C -0.582 175.734 176.300 0.027 0.000 1.236 328 D CA 0.137 54.166 54.000 0.049 0.000 0.927 328 D CB 0.561 41.251 40.800 -0.184 0.000 1.150 328 D HN 0.336 nan 8.370 nan 0.000 0.458 329 D N -0.141 120.179 120.400 -0.134 0.000 2.225 329 D HA 0.307 5.306 4.640 0.598 0.000 0.249 329 D C -0.515 175.606 176.300 -0.297 0.000 1.052 329 D CA 0.064 54.027 54.000 -0.062 0.000 0.909 329 D CB 0.749 41.533 40.800 -0.027 0.000 1.186 329 D HN 0.236 nan 8.370 nan 0.000 0.431 330 Y N -0.301 120.023 120.300 0.040 0.000 2.492 330 Y HA 0.150 5.058 4.550 0.597 0.000 0.346 330 Y C 0.128 176.038 175.900 0.018 0.000 0.997 330 Y CA -1.168 56.947 58.100 0.026 0.000 1.025 330 Y CB 1.407 39.879 38.460 0.020 0.000 1.263 330 Y HN 0.219 nan 8.280 nan 0.000 0.454 331 E N 1.593 121.887 120.200 0.157 0.000 2.366 331 E HA 0.157 4.866 4.350 0.598 0.000 0.266 331 E C -0.769 175.883 176.600 0.087 0.000 1.015 331 E CA -0.616 55.839 56.400 0.093 0.000 0.906 331 E CB 0.707 30.445 29.700 0.064 0.000 0.979 331 E HN 0.299 nan 8.360 nan 0.000 0.443 332 E N 2.539 122.778 120.200 0.065 0.000 2.392 332 E HA 0.114 4.822 4.350 0.598 0.000 0.259 332 E C -0.526 176.096 176.600 0.037 0.000 1.108 332 E CA 0.018 56.447 56.400 0.049 0.000 0.916 332 E CB 0.868 30.593 29.700 0.041 0.000 0.989 332 E HN 0.652 nan 8.360 nan 0.000 0.432 333 E N 0.995 121.212 120.200 0.028 0.000 2.291 333 E HA 0.098 4.806 4.350 0.598 0.000 0.276 333 E C -0.821 175.792 176.600 0.022 0.000 0.896 333 E CA -0.533 55.880 56.400 0.023 0.000 0.774 333 E CB 1.186 30.897 29.700 0.018 0.000 1.227 333 E HN 0.486 nan 8.360 nan 0.000 0.413 334 E N 4.564 124.778 120.200 0.024 0.000 2.438 334 E HA 0.005 4.714 4.350 0.598 0.000 0.261 334 E C -0.232 176.385 176.600 0.030 0.000 1.103 334 E CA -0.169 56.247 56.400 0.028 0.000 0.959 334 E CB 0.602 30.318 29.700 0.026 0.000 0.958 334 E HN 0.303 nan 8.360 nan 0.000 0.447 335 I N 2.631 123.225 120.570 0.040 0.000 2.297 335 I HA 0.193 4.722 4.170 0.598 0.000 0.291 335 I C 0.495 176.642 176.117 0.049 0.000 1.033 335 I CA -0.193 61.139 61.300 0.052 0.000 1.253 335 I CB 0.434 38.485 38.000 0.085 0.000 1.396 335 I HN 0.574 nan 8.210 nan 0.000 0.476 336 R N 5.369 125.892 120.500 0.038 0.000 2.294 336 R HA 0.644 5.343 4.340 0.598 0.000 0.319 336 R C -0.802 175.523 176.300 0.041 0.000 0.984 336 R CA -0.399 55.722 56.100 0.036 0.000 0.861 336 R CB 1.718 32.033 30.300 0.025 0.000 1.104 336 R HN 0.374 nan 8.270 nan 0.000 0.451 340 N N 3.300 122.014 118.700 0.024 0.000 2.405 340 N HA 0.255 5.354 4.740 0.598 0.000 0.299 340 N C -0.626 174.900 175.510 0.027 0.000 1.075 340 N CA -0.409 52.655 53.050 0.025 0.000 0.884 340 N CB 2.096 40.595 38.487 0.020 0.000 1.194 340 N HN 0.188 nan 8.380 nan 0.000 0.491 341 E N 1.721 121.940 120.200 0.031 0.000 2.366 341 E HA -0.017 4.692 4.350 0.598 0.000 0.266 341 E C -0.661 175.959 176.600 0.033 0.000 1.015 341 E CA -0.045 56.377 56.400 0.036 0.000 0.906 341 E CB 0.457 30.184 29.700 0.044 0.000 0.979 341 E HN 0.168 nan 8.360 nan 0.000 0.443 342 K N 2.943 123.360 120.400 0.029 0.000 2.138 342 K HA 0.213 4.892 4.320 0.598 0.000 0.263 342 K C -0.045 176.600 176.600 0.076 0.000 0.965 342 K CA -0.657 55.651 56.287 0.035 0.000 0.868 342 K CB 1.310 33.817 32.500 0.012 0.000 1.083 342 K HN 0.742 nan 8.250 nan 0.000 0.443 343 C N 1.776 121.134 119.300 0.097 0.000 3.886 343 C HA -0.140 4.679 4.460 0.598 0.000 0.295 343 C C 1.921 177.031 174.990 0.201 0.000 1.411 343 C CA 0.497 59.610 59.018 0.158 0.000 2.059 343 C CB -2.558 25.365 27.740 0.304 0.000 1.329 343 C HN 1.057 nan 8.230 nan 0.000 0.670 344 G N 1.528 110.398 108.800 0.117 0.000 2.440 344 G HA2 -0.221 4.097 3.960 0.598 0.000 0.218 344 G HA3 -0.221 4.097 3.960 0.598 0.000 0.218 344 G C 1.576 176.529 174.900 0.088 0.000 1.154 344 G CA 1.088 46.255 45.100 0.113 0.000 0.767 344 G HN 0.764 nan 8.290 nan 0.000 0.552 345 K N 0.764 121.182 120.400 0.031 0.000 2.062 345 K HA 0.034 4.713 4.320 0.598 0.000 0.205 345 K C 2.042 178.595 176.600 -0.079 0.000 1.051 345 K CA 1.296 57.575 56.287 -0.013 0.000 0.941 345 K CB -0.403 32.081 32.500 -0.026 0.000 0.719 345 K HN 0.244 nan 8.250 nan 0.000 0.440 346 E N 0.516 120.614 120.200 -0.170 0.000 2.130 346 E HA -0.113 4.595 4.350 0.598 0.000 0.196 346 E C 0.792 177.026 176.600 -0.609 0.000 0.998 346 E CA 1.371 57.493 56.400 -0.464 0.000 0.806 346 E CB -0.205 29.062 29.700 -0.722 0.000 0.738 346 E HN 0.361 nan 8.360 nan 0.000 0.459 347 F N -0.532 119.419 119.950 0.000 0.000 2.708 347 F HA 0.203 5.088 4.527 0.597 0.000 0.300 347 F C 1.647 177.497 175.800 0.084 0.000 1.118 347 F CA -0.138 57.884 58.000 0.036 0.000 1.307 347 F CB 0.164 39.146 39.000 -0.031 0.000 0.986 347 F HN -0.069 nan 8.300 nan 0.000 0.522 348 S N 0.185 115.972 115.700 0.145 0.000 2.383 348 S HA -0.285 4.544 4.470 0.598 0.000 0.229 348 S C 1.806 176.484 174.600 0.130 0.000 1.030 348 S CA 1.603 59.878 58.200 0.124 0.000 1.002 348 S CB -0.630 62.605 63.200 0.059 0.000 0.829 348 S HN 0.690 nan 8.310 nan 0.000 0.467 349 E N 0.153 120.417 120.200 0.106 0.000 2.418 349 E HA 0.036 4.744 4.350 0.598 0.000 0.197 349 E C 0.691 177.356 176.600 0.107 0.000 1.026 349 E CA -0.323 56.117 56.400 0.067 0.000 0.862 349 E CB -0.344 29.358 29.700 0.003 0.000 0.799 349 E HN 0.533 nan 8.360 nan 0.000 0.518 350 F N 0.000 120.001 119.950 0.085 0.000 2.286 350 F HA 0.000 4.885 4.527 0.597 0.000 0.279 350 F CA 0.000 58.054 58.000 0.089 0.000 1.383 350 F CB 0.000 39.077 39.000 0.129 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574