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 2dbw_1_A DATA FIRST_RESID 29 DATA SEQUENCE APPVSYGVEE DVFHPVRAKQ GXVASVDATA TQVGVDILKE GGNAVDAAVA DATA SEQUENCE VGYALAVTHP QAGNLGGGGF XLIRSKNGNT TAIDFREXAP AKATRDXFLD DATA SEQUENCE DQGNPDSKKS LTSHLASGTP GTVAGFSLAL DKYGTXPLNK VVQPAFKLAR DATA SEQUENCE DGFIVNDALA DDLKTYGSEV LPNHENSKAI FWKEGEPLKK GDTLVQANLA DATA SEQUENCE KSLEXIAENG PDEFYKGTIA EQIAQEXQKN GGLITKEDLA AYKAVERTPI DATA SEQUENCE SGDYRGYQVY SXPPPSSGGI HIVQILNILE NFDXKKYGFG SADAXQIXAE DATA SEQUENCE AEKYAYADRS EYLGDPDFVK VPWQALTNKA YAKSIADQID INKAKPSSEI DATA SEQUENCE RPGKLAPYE 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 29 A HA 0.000 nan 4.320 nan 0.000 0.244 29 A C 0.000 177.618 177.584 0.057 0.000 1.274 29 A CA 0.000 52.060 52.037 0.038 0.000 0.836 29 A CB 0.000 19.075 19.000 0.125 0.000 0.831 30 P HA 0.647 nan 4.420 nan 0.000 0.279 30 P C -2.519 174.821 177.300 0.067 0.000 1.276 30 P CA -0.886 62.241 63.100 0.046 0.000 0.801 30 P CB -0.465 31.255 31.700 0.033 0.000 1.127 31 P HA 0.099 nan 4.420 nan 0.000 0.269 31 P C -0.252 177.080 177.300 0.054 0.000 1.215 31 P CA -0.085 63.055 63.100 0.066 0.000 0.780 31 P CB 0.506 32.239 31.700 0.057 0.000 0.898 32 V N 1.215 121.162 119.914 0.055 0.000 2.904 32 V HA 0.352 4.476 4.120 0.006 0.000 0.305 32 V C 0.743 176.796 176.094 -0.069 0.000 1.067 32 V CA -0.084 62.193 62.300 -0.037 0.000 1.044 32 V CB 1.352 33.117 31.823 -0.097 0.000 1.050 32 V HN 0.776 nan 8.190 nan 0.000 0.475 33 S N 0.635 116.239 115.700 -0.160 0.000 2.647 33 S HA 0.503 4.977 4.470 0.006 0.000 0.300 33 S C -0.334 174.159 174.600 -0.178 0.000 1.129 33 S CA -0.519 57.636 58.200 -0.076 0.000 1.029 33 S CB 0.615 63.806 63.200 -0.015 0.000 1.007 33 S HN 0.528 nan 8.310 nan 0.000 0.484 34 Y N 3.223 123.549 120.300 0.044 0.000 2.466 34 Y HA 0.412 4.966 4.550 0.006 0.000 0.272 34 Y C 1.486 177.416 175.900 0.050 0.000 1.169 34 Y CA 0.486 58.612 58.100 0.045 0.000 1.285 34 Y CB 0.206 38.691 38.460 0.042 0.000 1.078 34 Y HN 0.992 nan 8.280 nan 0.000 0.523 35 G N 0.331 109.228 108.800 0.162 0.000 2.906 35 G HA2 0.185 4.149 3.960 0.006 0.000 0.686 35 G HA3 0.185 4.149 3.960 0.006 0.000 0.686 35 G C -1.076 173.909 174.900 0.142 0.000 1.170 35 G CA -0.743 44.440 45.100 0.138 0.000 0.775 35 G HN 0.495 nan 8.290 nan 0.000 0.630 36 V N -0.687 119.306 119.914 0.132 0.000 3.155 36 V HA 0.942 5.066 4.120 0.006 0.000 0.313 36 V C 1.440 177.623 176.094 0.148 0.000 1.162 36 V CA 0.323 62.691 62.300 0.113 0.000 1.048 36 V CB 1.754 33.626 31.823 0.081 0.000 1.092 36 V HN 1.422 nan 8.190 nan 0.000 0.447 37 E N 0.936 121.192 120.200 0.093 0.000 2.160 37 E HA -0.278 4.076 4.350 0.006 0.000 0.195 37 E C 1.542 178.232 176.600 0.150 0.000 0.991 37 E CA 2.028 58.476 56.400 0.080 0.000 0.810 37 E CB -0.632 29.079 29.700 0.018 0.000 0.742 37 E HN 0.974 nan 8.360 nan 0.000 0.466 38 E N 0.948 121.209 120.200 0.102 0.000 2.427 38 E HA -0.070 4.284 4.350 0.006 0.000 0.196 38 E C -0.136 176.492 176.600 0.046 0.000 1.028 38 E CA 0.274 56.715 56.400 0.069 0.000 0.864 38 E CB -0.168 29.554 29.700 0.036 0.000 0.813 38 E HN 0.148 nan 8.360 nan 0.000 0.514 39 D N 1.010 121.443 120.400 0.055 0.000 2.378 39 D HA -0.028 4.616 4.640 0.006 0.000 0.238 39 D C 1.203 177.318 176.300 -0.307 0.000 1.180 39 D CA -0.084 53.860 54.000 -0.092 0.000 0.895 39 D CB 1.886 42.635 40.800 -0.086 0.000 1.192 39 D HN -0.108 nan 8.370 nan 0.000 0.438 40 V N 0.329 120.014 119.914 -0.382 0.000 2.446 40 V HA -0.047 4.077 4.120 0.006 0.000 0.244 40 V C 0.462 175.986 176.094 -0.949 0.000 1.039 40 V CA 1.032 62.956 62.300 -0.626 0.000 1.045 40 V CB -0.211 31.189 31.823 -0.705 0.000 0.681 40 V HN 0.322 nan 8.190 nan 0.000 0.459 41 F N -0.299 119.411 119.950 -0.400 0.000 2.444 41 F HA 0.557 5.088 4.527 0.007 0.000 0.342 41 F C 0.043 175.606 175.800 -0.395 0.000 1.121 41 F CA -0.860 56.941 58.000 -0.332 0.000 0.997 41 F CB 0.721 39.617 39.000 -0.173 0.000 1.130 41 F HN 0.092 nan 8.300 nan 0.000 0.454 42 H N 2.686 121.842 119.070 0.143 0.000 2.466 42 H HA 0.435 4.995 4.556 0.006 0.000 0.338 42 H C -1.988 173.391 175.328 0.084 0.000 1.091 42 H CA -1.776 54.324 56.048 0.087 0.000 1.207 42 H CB 0.855 30.645 29.762 0.046 0.000 1.466 42 H HN 0.424 nan 8.280 nan 0.000 0.493 43 P HA 0.096 nan 4.420 nan 0.000 0.276 43 P C -0.386 176.978 177.300 0.108 0.000 1.244 43 P CA -0.546 62.627 63.100 0.122 0.000 0.801 43 P CB 1.180 32.943 31.700 0.105 0.000 1.006 44 V N 2.685 122.645 119.914 0.077 0.000 2.614 44 V HA 0.197 4.321 4.120 0.006 0.000 0.291 44 V C 1.082 177.208 176.094 0.052 0.000 1.049 44 V CA -0.175 62.159 62.300 0.058 0.000 1.038 44 V CB 0.199 32.048 31.823 0.043 0.000 0.980 44 V HN 0.498 nan 8.190 nan 0.000 0.481 45 R N 2.758 123.283 120.500 0.041 0.000 2.664 45 R HA 0.873 5.217 4.340 0.006 0.000 0.286 45 R C -0.706 175.607 176.300 0.022 0.000 0.967 45 R CA -0.581 55.540 56.100 0.035 0.000 0.933 45 R CB 2.151 32.469 30.300 0.030 0.000 1.146 45 R HN 0.803 nan 8.270 nan 0.000 0.468 46 A N 1.500 124.332 122.820 0.019 0.000 2.574 46 A HA 0.406 4.730 4.320 0.006 0.000 0.297 46 A C -0.714 176.874 177.584 0.007 0.000 1.062 46 A CA -0.730 51.314 52.037 0.012 0.000 0.686 46 A CB 1.684 20.692 19.000 0.013 0.000 1.285 46 A HN 0.613 nan 8.150 nan 0.000 0.403 47 K N 0.174 120.575 120.400 0.002 0.000 2.334 47 K HA 0.162 4.486 4.320 0.006 0.000 0.195 47 K C 1.510 178.109 176.600 -0.002 0.000 1.045 47 K CA 1.398 57.683 56.287 -0.003 0.000 1.004 47 K CB 0.346 32.842 32.500 -0.006 0.000 0.837 47 K HN 0.717 nan 8.250 nan 0.000 0.510 48 Q N -1.022 118.778 119.800 0.000 0.000 2.527 48 Q HA 0.311 4.655 4.340 0.006 0.000 0.194 48 Q C 0.792 176.794 176.000 0.002 0.000 0.963 48 Q CA 0.472 56.275 55.803 0.000 0.000 0.861 48 Q CB 0.273 29.011 28.738 -0.001 0.000 1.051 48 Q HN 0.207 nan 8.270 nan 0.000 0.605 52 A N 3.088 125.905 122.820 -0.004 0.000 2.335 52 A HA 1.019 5.343 4.320 0.006 0.000 0.304 52 A C -0.207 177.367 177.584 -0.018 0.000 1.118 52 A CA 0.161 52.193 52.037 -0.008 0.000 0.757 52 A CB 1.688 20.687 19.000 -0.001 0.000 1.188 52 A HN 1.723 nan 8.150 nan 0.000 0.460 53 S N 0.834 116.515 115.700 -0.032 0.000 2.671 53 S HA 0.463 4.937 4.470 0.006 0.000 0.277 53 S C 0.219 174.770 174.600 -0.082 0.000 1.165 53 S CA 0.147 58.314 58.200 -0.054 0.000 0.822 53 S CB 1.126 64.291 63.200 -0.058 0.000 1.150 53 S HN 1.401 nan 8.310 nan 0.000 0.479 54 V N 0.537 120.367 119.914 -0.140 0.000 3.380 54 V HA 0.196 4.320 4.120 0.006 0.000 0.268 54 V C -0.059 175.912 176.094 -0.204 0.000 1.168 54 V CA 1.865 64.049 62.300 -0.194 0.000 1.156 54 V CB -0.993 30.626 31.823 -0.340 0.000 0.785 54 V HN 0.888 nan 8.190 nan 0.000 0.487 55 D N -1.767 118.530 120.400 -0.171 0.000 2.757 55 D HA 0.575 5.219 4.640 0.006 0.000 0.249 55 D C 0.830 177.085 176.300 -0.075 0.000 1.168 55 D CA 0.341 54.267 54.000 -0.122 0.000 0.870 55 D CB 1.999 42.711 40.800 -0.147 0.000 1.411 55 D HN 0.049 nan 8.370 nan 0.000 0.525 56 A N 2.593 125.386 122.820 -0.046 0.000 1.892 56 A HA -0.192 4.131 4.320 0.006 0.000 0.218 56 A C 1.976 179.537 177.584 -0.037 0.000 1.188 56 A CA 2.187 54.207 52.037 -0.029 0.000 0.631 56 A CB -0.919 18.076 19.000 -0.009 0.000 0.822 56 A HN 0.656 nan 8.150 nan 0.000 0.447 57 T N 0.174 114.695 114.554 -0.055 0.000 2.684 57 T HA -0.046 4.308 4.350 0.006 0.000 0.267 57 T C 2.228 176.888 174.700 -0.066 0.000 1.036 57 T CA 1.798 63.858 62.100 -0.068 0.000 1.148 57 T CB -0.515 68.276 68.868 -0.128 0.000 0.863 57 T HN 0.636 nan 8.240 nan 0.000 0.436 58 A N 1.073 123.845 122.820 -0.080 0.000 1.902 58 A HA -0.128 4.196 4.320 0.006 0.000 0.217 58 A C 2.563 180.122 177.584 -0.042 0.000 1.181 58 A CA 2.096 54.098 52.037 -0.059 0.000 0.623 58 A CB -1.249 17.712 19.000 -0.064 0.000 0.818 58 A HN 0.464 nan 8.150 nan 0.000 0.443 59 T N 0.155 114.684 114.554 -0.042 0.000 2.746 59 T HA -0.176 4.178 4.350 0.006 0.000 0.267 59 T C 2.039 176.726 174.700 -0.021 0.000 1.039 59 T CA 1.834 63.916 62.100 -0.030 0.000 1.142 59 T CB -0.266 68.586 68.868 -0.027 0.000 0.866 59 T HN 0.665 nan 8.240 nan 0.000 0.444 60 Q N 0.163 119.950 119.800 -0.020 0.000 2.167 60 Q HA -0.023 4.320 4.340 0.006 0.000 0.202 60 Q C 2.499 178.492 176.000 -0.012 0.000 0.970 60 Q CA 0.859 56.654 55.803 -0.013 0.000 0.855 60 Q CB -0.274 28.457 28.738 -0.010 0.000 0.911 60 Q HN 0.331 nan 8.270 nan 0.000 0.438 61 V N 0.606 120.510 119.914 -0.017 0.000 2.295 61 V HA -0.210 3.914 4.120 0.006 0.000 0.246 61 V C 2.224 178.310 176.094 -0.013 0.000 1.049 61 V CA 2.066 64.359 62.300 -0.012 0.000 1.024 61 V CB -1.097 30.718 31.823 -0.012 0.000 0.648 61 V HN 0.542 nan 8.190 nan 0.000 0.447 62 G N -0.374 108.416 108.800 -0.018 0.000 2.421 62 G HA2 -0.205 3.759 3.960 0.006 0.000 0.216 62 G HA3 -0.205 3.759 3.960 0.006 0.000 0.216 62 G C 1.681 176.573 174.900 -0.015 0.000 1.171 62 G CA 1.203 46.291 45.100 -0.020 0.000 0.775 62 G HN 0.376 nan 8.290 nan 0.000 0.543 63 V N 1.384 121.291 119.914 -0.011 0.000 2.407 63 V HA -0.154 3.970 4.120 0.006 0.000 0.248 63 V C 2.542 178.632 176.094 -0.006 0.000 1.055 63 V CA 2.145 64.441 62.300 -0.007 0.000 1.049 63 V CB -0.392 31.428 31.823 -0.005 0.000 0.662 63 V HN 0.267 nan 8.190 nan 0.000 0.455 64 D N -0.102 120.294 120.400 -0.006 0.000 2.144 64 D HA -0.108 4.536 4.640 0.006 0.000 0.199 64 D C 2.112 178.408 176.300 -0.005 0.000 0.984 64 D CA 1.007 55.005 54.000 -0.003 0.000 0.834 64 D CB -0.132 40.668 40.800 -0.001 0.000 0.955 64 D HN 0.266 nan 8.370 nan 0.000 0.465 65 I N 0.743 121.308 120.570 -0.009 0.000 2.226 65 I HA -0.188 3.986 4.170 0.006 0.000 0.245 65 I C 2.459 178.570 176.117 -0.010 0.000 1.100 65 I CA 0.725 62.018 61.300 -0.011 0.000 1.374 65 I CB -0.809 37.180 38.000 -0.018 0.000 1.057 65 I HN 0.070 nan 8.210 nan 0.000 0.413 66 L N 0.316 121.534 121.223 -0.009 0.000 2.046 66 L HA -0.214 4.129 4.340 0.006 0.000 0.208 66 L C 2.506 179.374 176.870 -0.004 0.000 1.077 66 L CA 1.396 56.232 54.840 -0.006 0.000 0.747 66 L CB -0.601 41.454 42.059 -0.005 0.000 0.896 66 L HN 0.185 nan 8.230 nan 0.000 0.432 67 K N 0.182 120.580 120.400 -0.004 0.000 2.209 67 K HA -0.178 4.146 4.320 0.006 0.000 0.204 67 K C 1.670 178.269 176.600 -0.002 0.000 1.048 67 K CA 1.227 57.513 56.287 -0.002 0.000 0.940 67 K CB -0.060 32.439 32.500 -0.001 0.000 0.729 67 K HN 0.406 nan 8.250 nan 0.000 0.451 68 E N -0.717 119.481 120.200 -0.003 0.000 2.502 68 E HA -0.000 4.354 4.350 0.006 0.000 0.194 68 E C 0.808 177.406 176.600 -0.004 0.000 1.062 68 E CA 0.332 56.730 56.400 -0.004 0.000 0.867 68 E CB 0.441 30.138 29.700 -0.004 0.000 0.888 68 E HN 0.492 nan 8.360 nan 0.000 0.510 69 G N 0.799 109.597 108.800 -0.004 0.000 2.184 69 G HA2 -0.206 3.758 3.960 0.006 0.000 0.206 69 G HA3 -0.206 3.758 3.960 0.006 0.000 0.206 69 G C 0.497 175.395 174.900 -0.003 0.000 0.995 69 G CA -0.413 44.685 45.100 -0.003 0.000 0.651 69 G HN 0.465 nan 8.290 nan 0.000 0.511 70 G N 0.413 109.210 108.800 -0.006 0.000 2.527 70 G HA2 0.524 4.488 3.960 0.006 0.000 0.248 70 G HA3 0.524 4.488 3.960 0.006 0.000 0.248 70 G C 0.430 175.328 174.900 -0.003 0.000 1.231 70 G CA 0.486 45.583 45.100 -0.006 0.000 0.838 70 G HN 0.916 nan 8.290 nan 0.000 0.570 71 N N -0.107 118.593 118.700 0.001 0.000 2.418 71 N HA 0.424 5.168 4.740 0.006 0.000 0.283 71 N C 1.484 176.993 175.510 -0.001 0.000 1.267 71 N CA 0.038 53.090 53.050 0.004 0.000 0.975 71 N CB 0.421 38.916 38.487 0.014 0.000 1.167 71 N HN 0.438 nan 8.380 nan 0.000 0.581 72 A N -0.290 122.529 122.820 -0.001 0.000 1.908 72 A HA -0.105 4.219 4.320 0.006 0.000 0.218 72 A C 2.138 179.716 177.584 -0.011 0.000 1.181 72 A CA 1.990 54.023 52.037 -0.007 0.000 0.627 72 A CB -1.185 17.809 19.000 -0.009 0.000 0.818 72 A HN 0.432 nan 8.150 nan 0.000 0.445 73 V N 0.529 120.444 119.914 0.003 0.000 2.358 73 V HA -0.223 3.901 4.120 0.006 0.000 0.246 73 V C 2.171 178.253 176.094 -0.021 0.000 1.047 73 V CA 2.149 64.454 62.300 0.007 0.000 1.035 73 V CB -0.779 31.083 31.823 0.065 0.000 0.658 73 V HN 0.519 nan 8.190 nan 0.000 0.452 74 D N 0.722 121.114 120.400 -0.013 0.000 2.092 74 D HA -0.171 4.472 4.640 0.006 0.000 0.193 74 D C 2.253 178.523 176.300 -0.051 0.000 0.994 74 D CA 1.843 55.826 54.000 -0.029 0.000 0.828 74 D CB -0.306 40.484 40.800 -0.017 0.000 0.963 74 D HN 0.447 nan 8.370 nan 0.000 0.450 75 A N 1.233 124.029 122.820 -0.041 0.000 1.902 75 A HA -0.059 4.265 4.320 0.006 0.000 0.217 75 A C 2.354 179.894 177.584 -0.073 0.000 1.181 75 A CA 2.322 54.331 52.037 -0.045 0.000 0.623 75 A CB -0.713 18.269 19.000 -0.029 0.000 0.818 75 A HN 0.247 nan 8.150 nan 0.000 0.443 76 A N -0.579 122.191 122.820 -0.083 0.000 1.908 76 A HA -0.031 4.293 4.320 0.006 0.000 0.218 76 A C 2.226 179.641 177.584 -0.282 0.000 1.181 76 A CA 1.898 53.863 52.037 -0.121 0.000 0.627 76 A CB -0.905 18.050 19.000 -0.075 0.000 0.818 76 A HN 0.409 nan 8.150 nan 0.000 0.445 77 V N -0.313 119.406 119.914 -0.326 0.000 2.358 77 V HA -0.194 3.930 4.120 0.006 0.000 0.246 77 V C 3.029 178.954 176.094 -0.281 0.000 1.047 77 V CA 1.768 63.733 62.300 -0.557 0.000 1.035 77 V CB -1.163 30.484 31.823 -0.292 0.000 0.658 77 V HN 0.615 nan 8.190 nan 0.000 0.452 78 A N -0.174 122.572 122.820 -0.123 0.000 1.902 78 A HA -0.155 4.169 4.320 0.006 0.000 0.217 78 A C 2.385 179.961 177.584 -0.015 0.000 1.181 78 A CA 2.028 54.048 52.037 -0.029 0.000 0.623 78 A CB -0.648 18.332 19.000 -0.033 0.000 0.818 78 A HN 0.333 nan 8.150 nan 0.000 0.443 79 V N -0.131 119.742 119.914 -0.068 0.000 2.427 79 V HA -0.162 3.962 4.120 0.006 0.000 0.248 79 V C 2.787 178.862 176.094 -0.031 0.000 1.051 79 V CA 1.871 64.144 62.300 -0.044 0.000 1.048 79 V CB -1.333 30.460 31.823 -0.049 0.000 0.666 79 V HN 0.618 nan 8.190 nan 0.000 0.456 80 G N -1.651 107.068 108.800 -0.135 0.000 2.418 80 G HA2 -0.272 3.692 3.960 0.006 0.000 0.217 80 G HA3 -0.272 3.692 3.960 0.006 0.000 0.217 80 G C 1.494 176.441 174.900 0.077 0.000 1.158 80 G CA 0.826 45.901 45.100 -0.041 0.000 0.771 80 G HN 0.521 nan 8.290 nan 0.000 0.545 81 Y N 1.063 121.378 120.300 0.024 0.000 2.263 81 Y HA 0.115 4.668 4.550 0.006 0.000 0.292 81 Y C 3.110 179.051 175.900 0.069 0.000 1.130 81 Y CA 0.854 59.011 58.100 0.096 0.000 1.179 81 Y CB -0.032 38.461 38.460 0.055 0.000 0.998 81 Y HN 0.267 nan 8.280 nan 0.000 0.532 82 A N -0.053 122.866 122.820 0.165 0.000 1.902 82 A HA -0.154 4.170 4.320 0.006 0.000 0.217 82 A C 2.128 179.739 177.584 0.044 0.000 1.181 82 A CA 1.432 53.517 52.037 0.079 0.000 0.623 82 A CB -1.045 17.968 19.000 0.022 0.000 0.818 82 A HN 0.472 nan 8.150 nan 0.000 0.443 83 L N -0.693 120.562 121.223 0.054 0.000 2.191 83 L HA -0.162 4.182 4.340 0.006 0.000 0.212 83 L C 2.889 179.826 176.870 0.111 0.000 1.103 83 L CA 0.758 55.641 54.840 0.071 0.000 0.769 83 L CB -0.402 41.705 42.059 0.079 0.000 0.908 83 L HN 0.440 nan 8.230 nan 0.000 0.438 84 A N -0.807 122.077 122.820 0.108 0.000 2.121 84 A HA -0.057 4.267 4.320 0.006 0.000 0.218 84 A C 2.141 179.813 177.584 0.146 0.000 1.154 84 A CA 1.363 53.464 52.037 0.108 0.000 0.679 84 A CB -0.263 18.784 19.000 0.079 0.000 0.795 84 A HN 0.248 nan 8.150 nan 0.000 0.458 85 V N -1.029 118.967 119.914 0.137 0.000 2.806 85 V HA -0.068 4.056 4.120 0.006 0.000 0.239 85 V C 2.618 178.800 176.094 0.147 0.000 1.113 85 V CA 1.859 64.262 62.300 0.172 0.000 1.137 85 V CB -0.449 31.460 31.823 0.143 0.000 0.865 85 V HN 0.697 nan 8.190 nan 0.000 0.482 86 T N -2.948 111.543 114.554 -0.105 0.000 3.081 86 T HA -0.031 4.323 4.350 0.006 0.000 0.255 86 T C 0.908 175.626 174.700 0.029 0.000 1.113 86 T CA 0.807 62.660 62.100 -0.412 0.000 1.082 86 T CB -0.240 68.253 68.868 -0.626 0.000 0.939 86 T HN 0.552 nan 8.240 nan 0.000 0.506 87 H N 1.441 120.513 119.070 0.003 0.000 2.511 87 H HA 0.278 4.838 4.556 0.006 0.000 0.228 87 H C -2.120 173.237 175.328 0.048 0.000 1.424 87 H CA -1.720 54.347 56.048 0.033 0.000 1.321 87 H CB 1.590 31.352 29.762 -0.000 0.000 1.720 87 H HN 0.131 nan 8.280 nan 0.000 0.512 88 P HA -0.173 nan 4.420 nan 0.000 0.223 88 P C 0.941 178.116 177.300 -0.209 0.000 1.144 88 P CA 0.867 63.941 63.100 -0.043 0.000 0.783 88 P CB 0.435 32.151 31.700 0.027 0.000 0.771 89 Q N -0.019 119.553 119.800 -0.381 0.000 2.124 89 Q HA -0.054 4.290 4.340 0.006 0.000 0.202 89 Q C 2.119 177.943 176.000 -0.292 0.000 0.977 89 Q CA 2.424 57.989 55.803 -0.397 0.000 0.850 89 Q CB -0.563 27.844 28.738 -0.552 0.000 0.901 89 Q HN 0.343 nan 8.270 nan 0.000 0.429 90 A N -0.790 121.876 122.820 -0.258 0.000 1.857 90 A HA 0.407 4.731 4.320 0.006 0.000 0.198 90 A C 1.137 178.753 177.584 0.052 0.000 1.775 90 A CA 0.223 52.235 52.037 -0.041 0.000 1.281 90 A CB -0.395 18.646 19.000 0.069 0.000 1.355 90 A HN 0.286 nan 8.150 nan 0.000 0.417 91 G N 1.014 109.900 108.800 0.144 0.000 2.484 91 G HA2 0.403 4.367 3.960 0.006 0.000 0.235 91 G HA3 0.403 4.367 3.960 0.006 0.000 0.235 91 G C -0.314 174.620 174.900 0.057 0.000 1.282 91 G CA 0.668 45.847 45.100 0.132 0.000 0.857 91 G HN 1.117 nan 8.290 nan 0.000 0.571 92 N N -0.807 117.908 118.700 0.026 0.000 3.185 92 N HA 0.269 5.013 4.740 0.006 0.000 0.238 92 N C -0.186 175.265 175.510 -0.098 0.000 1.451 92 N CA -0.908 52.131 53.050 -0.017 0.000 0.888 92 N CB 0.776 39.240 38.487 -0.038 0.000 1.413 92 N HN 0.233 nan 8.380 nan 0.000 0.511 93 L N -1.261 119.916 121.223 -0.077 0.000 2.840 93 L HA 0.454 4.798 4.340 0.006 0.000 0.249 93 L C 1.419 178.222 176.870 -0.111 0.000 1.119 93 L CA 0.399 55.141 54.840 -0.164 0.000 0.930 93 L CB 0.525 42.587 42.059 0.005 0.000 1.295 93 L HN 0.900 nan 8.230 nan 0.000 0.534 94 G N 0.017 108.817 108.800 -0.001 0.000 3.371 94 G HA2 0.411 4.375 3.960 0.006 0.000 0.248 94 G HA3 0.411 4.375 3.960 0.006 0.000 0.248 94 G C 0.438 175.322 174.900 -0.026 0.000 1.161 94 G CA 0.536 45.664 45.100 0.047 0.000 0.796 94 G HN 0.345 nan 8.290 nan 0.000 0.539 95 G N -1.005 107.743 108.800 -0.087 0.000 3.302 95 G HA2 0.724 4.688 3.960 0.006 0.000 0.170 95 G HA3 0.724 4.688 3.960 0.006 0.000 0.170 95 G C -0.204 174.616 174.900 -0.134 0.000 1.119 95 G CA -0.110 44.932 45.100 -0.097 0.000 0.826 95 G HN 0.725 nan 8.290 nan 0.000 0.646 96 G N -2.874 105.843 108.800 -0.139 0.000 2.606 96 G HA2 0.744 4.708 3.960 0.006 0.000 0.300 96 G HA3 0.744 4.708 3.960 0.006 0.000 0.300 96 G C -0.518 174.160 174.900 -0.371 0.000 1.360 96 G CA 0.387 45.380 45.100 -0.178 0.000 0.783 96 G HN 1.837 nan 8.290 nan 0.000 0.484 97 G N -1.925 106.278 108.800 -0.994 0.000 2.364 97 G HA2 0.637 4.601 3.960 0.006 0.000 0.286 97 G HA3 0.637 4.601 3.960 0.006 0.000 0.286 97 G C -1.895 171.627 174.900 -2.297 0.000 1.241 97 G CA -0.516 43.790 45.100 -1.323 0.000 0.887 97 G HN 0.790 nan 8.290 nan 0.000 0.484 101 I N 4.330 124.857 120.570 -0.073 0.000 2.465 101 I HA 0.613 4.787 4.170 0.006 0.000 0.291 101 I C -0.476 175.520 176.117 -0.201 0.000 1.014 101 I CA -0.652 60.556 61.300 -0.152 0.000 1.093 101 I CB 2.044 39.869 38.000 -0.291 0.000 1.267 101 I HN 0.617 nan 8.210 nan 0.000 0.431 102 R N 4.347 124.746 120.500 -0.168 0.000 2.473 102 R HA 0.482 4.826 4.340 0.006 0.000 0.303 102 R C -0.964 175.254 176.300 -0.136 0.000 1.002 102 R CA -0.289 55.705 56.100 -0.178 0.000 0.884 102 R CB 1.605 31.805 30.300 -0.166 0.000 1.173 102 R HN 0.712 nan 8.270 nan 0.000 0.464 103 S N 2.639 118.255 115.700 -0.139 0.000 2.593 103 S HA 0.022 4.496 4.470 0.006 0.000 0.269 103 S C 1.097 175.662 174.600 -0.057 0.000 1.334 103 S CA -0.549 57.601 58.200 -0.083 0.000 1.015 103 S CB 1.188 64.352 63.200 -0.060 0.000 0.912 103 S HN 0.707 nan 8.310 nan 0.000 0.541 104 K N 1.646 122.027 120.400 -0.032 0.000 2.211 104 K HA -0.168 4.155 4.320 0.006 0.000 0.204 104 K C 0.989 177.577 176.600 -0.020 0.000 1.047 104 K CA 1.623 57.898 56.287 -0.021 0.000 0.935 104 K CB -0.461 32.033 32.500 -0.009 0.000 0.728 104 K HN 0.596 nan 8.250 nan 0.000 0.452 105 N N 0.546 119.234 118.700 -0.021 0.000 2.383 105 N HA -0.002 4.742 4.740 0.006 0.000 0.192 105 N C 1.086 176.579 175.510 -0.028 0.000 1.141 105 N CA 0.945 53.985 53.050 -0.016 0.000 0.851 105 N CB 0.537 39.021 38.487 -0.005 0.000 0.976 105 N HN 0.498 nan 8.380 nan 0.000 0.465 106 G N 0.473 109.243 108.800 -0.051 0.000 2.234 106 G HA2 -0.315 3.649 3.960 0.006 0.000 0.235 106 G HA3 -0.315 3.649 3.960 0.006 0.000 0.235 106 G C -0.117 174.712 174.900 -0.117 0.000 0.997 106 G CA 0.066 45.120 45.100 -0.076 0.000 0.623 106 G HN 0.667 nan 8.290 nan 0.000 0.514 107 N N 1.422 120.068 118.700 -0.092 0.000 2.414 107 N HA 0.310 5.054 4.740 0.006 0.000 0.268 107 N C -0.585 174.818 175.510 -0.179 0.000 1.286 107 N CA 0.950 53.940 53.050 -0.100 0.000 0.896 107 N CB 0.198 38.655 38.487 -0.050 0.000 1.093 107 N HN 0.190 nan 8.380 nan 0.000 0.480 108 T N 2.587 117.010 114.554 -0.218 0.000 2.792 108 T HA 0.310 4.664 4.350 0.006 0.000 0.280 108 T C -0.278 174.315 174.700 -0.177 0.000 0.990 108 T CA -0.477 61.452 62.100 -0.286 0.000 0.960 108 T CB 1.771 70.293 68.868 -0.576 0.000 0.939 108 T HN 0.448 nan 8.240 nan 0.000 0.439 109 T N 1.192 115.648 114.554 -0.163 0.000 2.864 109 T HA 0.756 5.110 4.350 0.006 0.000 0.299 109 T C -1.626 173.050 174.700 -0.040 0.000 1.166 109 T CA -0.509 61.541 62.100 -0.082 0.000 1.007 109 T CB 1.388 70.214 68.868 -0.069 0.000 1.219 109 T HN 0.777 nan 8.240 nan 0.000 0.506 110 A N 3.006 125.837 122.820 0.018 0.000 2.365 110 A HA 0.794 5.118 4.320 0.006 0.000 0.318 110 A C -1.061 176.605 177.584 0.137 0.000 1.091 110 A CA -0.667 51.409 52.037 0.065 0.000 0.763 110 A CB 0.810 19.829 19.000 0.031 0.000 1.248 110 A HN 0.660 nan 8.150 nan 0.000 0.442 111 I N 2.554 123.257 120.570 0.222 0.000 2.355 111 I HA 0.254 4.428 4.170 0.006 0.000 0.288 111 I C -0.736 175.605 176.117 0.374 0.000 0.999 111 I CA -0.435 61.046 61.300 0.301 0.000 1.163 111 I CB 1.388 39.611 38.000 0.371 0.000 1.316 111 I HN 0.732 nan 8.210 nan 0.000 0.454 112 D N 7.395 127.978 120.400 0.305 0.000 2.396 112 D HA 0.257 4.901 4.640 0.006 0.000 0.225 112 D C -0.373 176.027 176.300 0.167 0.000 1.121 112 D CA -0.373 53.780 54.000 0.256 0.000 0.853 112 D CB 0.254 41.217 40.800 0.272 0.000 1.043 112 D HN 0.339 nan 8.370 nan 0.000 0.500 113 F N 2.019 121.891 119.950 -0.130 0.000 2.761 113 F HA 0.484 5.014 4.527 0.006 0.000 0.367 113 F C 0.080 175.768 175.800 -0.186 0.000 1.386 113 F CA -1.380 56.584 58.000 -0.060 0.000 1.177 113 F CB -0.062 38.882 39.000 -0.093 0.000 1.092 113 F HN 0.027 nan 8.300 nan 0.000 0.517 114 R N 1.767 122.091 120.500 -0.292 0.000 2.441 114 R HA 0.325 4.669 4.340 0.006 0.000 0.284 114 R C 0.076 176.399 176.300 0.038 0.000 1.070 114 R CA -0.133 55.773 56.100 -0.324 0.000 1.047 114 R CB 0.526 30.648 30.300 -0.296 0.000 1.016 114 R HN 0.471 nan 8.270 nan 0.000 0.477 118 P HA 0.397 nan 4.420 nan 0.000 0.268 118 P C 1.152 178.483 177.300 0.051 0.000 1.208 118 P CA 0.496 63.634 63.100 0.063 0.000 0.777 118 P CB 0.760 32.489 31.700 0.048 0.000 0.875 119 A N 2.537 125.392 122.820 0.060 0.000 2.070 119 A HA -0.185 4.139 4.320 0.006 0.000 0.220 119 A C 1.517 179.122 177.584 0.033 0.000 1.159 119 A CA 1.436 53.506 52.037 0.056 0.000 0.656 119 A CB -0.688 18.347 19.000 0.059 0.000 0.800 119 A HN 0.559 nan 8.150 nan 0.000 0.453 120 K N -0.145 120.268 120.400 0.020 0.000 2.404 120 K HA 0.342 4.666 4.320 0.006 0.000 0.194 120 K C 0.566 177.152 176.600 -0.023 0.000 1.023 120 K CA 0.185 56.473 56.287 0.001 0.000 1.094 120 K CB 0.084 32.584 32.500 0.000 0.000 0.841 120 K HN 0.435 nan 8.250 nan 0.000 0.523 121 A N 1.891 124.695 122.820 -0.026 0.000 2.445 121 A HA 0.199 4.522 4.320 0.006 0.000 0.242 121 A C 0.426 177.966 177.584 -0.073 0.000 1.075 121 A CA 0.052 52.048 52.037 -0.068 0.000 0.777 121 A CB 0.132 19.102 19.000 -0.051 0.000 1.013 121 A HN 0.265 nan 8.150 nan 0.000 0.493 122 T N -0.903 113.579 114.554 -0.119 0.000 2.906 122 T HA 0.488 4.842 4.350 0.006 0.000 0.295 122 T C 0.945 175.581 174.700 -0.106 0.000 1.061 122 T CA -0.685 61.361 62.100 -0.091 0.000 1.000 122 T CB 1.502 70.322 68.868 -0.080 0.000 1.103 122 T HN 0.704 nan 8.240 nan 0.000 0.486 123 R N 0.476 120.941 120.500 -0.058 0.000 2.113 123 R HA -0.132 4.212 4.340 0.006 0.000 0.244 123 R C -0.184 176.093 176.300 -0.039 0.000 1.142 123 R CA 1.971 58.050 56.100 -0.035 0.000 0.953 123 R CB -0.300 29.994 30.300 -0.010 0.000 0.860 123 R HN 0.731 nan 8.270 nan 0.000 0.438 127 L N 2.258 123.551 121.223 0.117 0.000 2.350 127 L HA 0.418 4.761 4.340 0.006 0.000 0.275 127 L C 0.319 177.221 176.870 0.055 0.000 1.099 127 L CA -0.695 54.192 54.840 0.078 0.000 0.808 127 L CB 0.632 42.719 42.059 0.046 0.000 1.149 127 L HN 0.059 nan 8.230 nan 0.000 0.442 128 D N 0.002 120.431 120.400 0.048 0.000 2.447 128 D HA 0.031 4.675 4.640 0.006 0.000 0.265 128 D C 0.339 176.652 176.300 0.023 0.000 1.250 128 D CA -0.527 53.494 54.000 0.035 0.000 1.046 128 D CB 0.476 41.295 40.800 0.032 0.000 1.095 128 D HN 0.446 nan 8.370 nan 0.000 0.555 129 D N -1.328 119.082 120.400 0.017 0.000 2.265 129 D HA -0.137 4.507 4.640 0.006 0.000 0.208 129 D C 1.370 177.676 176.300 0.011 0.000 0.977 129 D CA 1.032 55.039 54.000 0.011 0.000 0.871 129 D CB -0.005 40.800 40.800 0.009 0.000 0.925 129 D HN 0.277 nan 8.370 nan 0.000 0.485 130 Q N -0.751 119.056 119.800 0.013 0.000 2.360 130 Q HA 0.189 4.533 4.340 0.006 0.000 0.202 130 Q C 1.349 177.357 176.000 0.013 0.000 0.915 130 Q CA 0.629 56.439 55.803 0.011 0.000 0.943 130 Q CB 0.984 29.729 28.738 0.010 0.000 1.064 130 Q HN 0.361 nan 8.270 nan 0.000 0.511 131 G N 1.620 110.430 108.800 0.016 0.000 2.141 131 G HA2 -0.188 3.776 3.960 0.006 0.000 0.242 131 G HA3 -0.188 3.776 3.960 0.006 0.000 0.242 131 G C -0.038 174.877 174.900 0.024 0.000 0.982 131 G CA -0.176 44.935 45.100 0.019 0.000 0.662 131 G HN 0.238 nan 8.290 nan 0.000 0.527 132 N N 1.194 119.910 118.700 0.026 0.000 2.430 132 N HA 0.473 5.217 4.740 0.006 0.000 0.292 132 N C -2.838 172.697 175.510 0.041 0.000 1.051 132 N CA -1.390 51.677 53.050 0.027 0.000 0.917 132 N CB 1.739 40.238 38.487 0.019 0.000 1.164 132 N HN -0.015 nan 8.380 nan 0.000 0.484 133 P HA -0.044 nan 4.420 nan 0.000 0.264 133 P C -0.514 176.816 177.300 0.050 0.000 1.183 133 P CA 0.377 63.516 63.100 0.064 0.000 0.763 133 P CB 0.512 32.238 31.700 0.043 0.000 0.807 134 D N 1.700 122.144 120.400 0.074 0.000 2.460 134 D HA 0.074 4.718 4.640 0.006 0.000 0.232 134 D C 0.942 177.252 176.300 0.017 0.000 1.079 134 D CA -0.252 53.780 54.000 0.053 0.000 0.864 134 D CB 0.578 41.427 40.800 0.081 0.000 1.048 134 D HN 0.192 nan 8.370 nan 0.000 0.523 135 S N 3.601 119.289 115.700 -0.020 0.000 2.442 135 S HA -0.162 4.312 4.470 0.006 0.000 0.236 135 S C 1.555 176.120 174.600 -0.059 0.000 1.007 135 S CA 0.525 58.685 58.200 -0.065 0.000 0.965 135 S CB 0.055 63.224 63.200 -0.052 0.000 0.773 135 S HN 0.288 nan 8.310 nan 0.000 0.504 136 K N 1.893 122.285 120.400 -0.014 0.000 2.097 136 K HA 0.108 4.432 4.320 0.006 0.000 0.205 136 K C 2.023 178.635 176.600 0.021 0.000 1.050 136 K CA 1.114 57.403 56.287 0.003 0.000 0.938 136 K CB -0.383 32.130 32.500 0.022 0.000 0.718 136 K HN 0.502 nan 8.250 nan 0.000 0.442 137 K N 0.920 121.355 120.400 0.058 0.000 2.097 137 K HA -0.049 4.275 4.320 0.006 0.000 0.205 137 K C 2.042 178.691 176.600 0.082 0.000 1.050 137 K CA 1.567 57.947 56.287 0.154 0.000 0.938 137 K CB -0.037 32.648 32.500 0.308 0.000 0.718 137 K HN 0.183 nan 8.250 nan 0.000 0.442 138 S N -0.131 115.419 115.700 -0.250 0.000 2.558 138 S HA 0.115 4.589 4.470 0.006 0.000 0.217 138 S C 1.587 175.997 174.600 -0.317 0.000 0.975 138 S CA 0.167 57.959 58.200 -0.680 0.000 0.912 138 S CB 0.077 62.561 63.200 -1.193 0.000 0.776 138 S HN 0.154 nan 8.310 nan 0.000 0.526 139 L N 0.602 121.727 121.223 -0.163 0.000 2.730 139 L HA 0.225 4.569 4.340 0.006 0.000 0.236 139 L C 2.105 178.938 176.870 -0.061 0.000 1.061 139 L CA 0.962 55.738 54.840 -0.107 0.000 0.898 139 L CB 0.268 42.274 42.059 -0.089 0.000 1.270 139 L HN 0.497 nan 8.230 nan 0.000 0.500 140 T N -4.190 110.348 114.554 -0.027 0.000 3.004 140 T HA 0.153 4.507 4.350 0.006 0.000 0.266 140 T C 0.768 175.487 174.700 0.033 0.000 0.986 140 T CA 0.180 62.281 62.100 0.001 0.000 0.902 140 T CB 0.191 69.076 68.868 0.028 0.000 1.118 140 T HN 0.151 nan 8.240 nan 0.000 0.522 141 S N 0.440 116.172 115.700 0.054 0.000 2.707 141 S HA 0.371 4.845 4.470 0.006 0.000 0.276 141 S C 0.648 175.298 174.600 0.083 0.000 1.179 141 S CA -0.384 57.889 58.200 0.122 0.000 0.992 141 S CB 0.670 63.962 63.200 0.154 0.000 1.030 141 S HN 0.262 nan 8.310 nan 0.000 0.554 142 H N 0.147 119.253 119.070 0.059 0.000 2.545 142 H HA 0.228 4.787 4.556 0.007 0.000 0.282 142 H C 1.198 176.562 175.328 0.060 0.000 1.020 142 H CA 1.097 57.167 56.048 0.037 0.000 1.243 142 H CB -0.430 29.350 29.762 0.030 0.000 1.377 142 H HN 0.418 nan 8.280 nan 0.000 0.581 143 L N -0.668 120.676 121.223 0.202 0.000 2.492 143 L HA 0.085 4.429 4.340 0.006 0.000 0.223 143 L C 2.225 179.270 176.870 0.292 0.000 1.132 143 L CA 0.463 55.430 54.840 0.212 0.000 0.850 143 L CB -0.114 42.078 42.059 0.222 0.000 0.966 143 L HN 0.278 nan 8.230 nan 0.000 0.454 144 A N -0.824 122.107 122.820 0.186 0.000 2.167 144 A HA 0.035 4.359 4.320 0.006 0.000 0.214 144 A C 1.204 178.823 177.584 0.059 0.000 1.151 144 A CA 0.338 52.431 52.037 0.093 0.000 0.735 144 A CB -0.147 18.839 19.000 -0.023 0.000 0.802 144 A HN 0.292 nan 8.150 nan 0.000 0.467 145 S N -0.218 115.518 115.700 0.059 0.000 2.554 145 S HA 0.547 5.021 4.470 0.006 0.000 0.278 145 S C 0.416 175.051 174.600 0.057 0.000 1.242 145 S CA -0.179 58.038 58.200 0.029 0.000 1.051 145 S CB 1.527 64.726 63.200 -0.001 0.000 0.986 145 S HN 0.552 nan 8.310 nan 0.000 0.502 146 G N 0.869 109.692 108.800 0.038 0.000 2.471 146 G HA2 0.499 4.463 3.960 0.006 0.000 0.332 146 G HA3 0.499 4.463 3.960 0.006 0.000 0.332 146 G C -0.571 174.355 174.900 0.043 0.000 1.176 146 G CA -0.675 44.457 45.100 0.053 0.000 0.949 146 G HN 0.563 nan 8.290 nan 0.000 0.488 147 T N 3.198 117.797 114.554 0.075 0.000 2.793 147 T HA 0.240 4.594 4.350 0.006 0.000 0.289 147 T C -2.150 172.516 174.700 -0.058 0.000 0.956 147 T CA -0.190 61.955 62.100 0.076 0.000 1.177 147 T CB 0.801 69.781 68.868 0.187 0.000 0.897 147 T HN 0.193 nan 8.240 nan 0.000 0.533 148 P HA 0.156 nan 4.420 nan 0.000 0.264 148 P C 0.797 177.825 177.300 -0.453 0.000 1.183 148 P CA 0.112 63.131 63.100 -0.136 0.000 0.763 148 P CB 0.464 32.214 31.700 0.082 0.000 0.807 149 G N 1.347 109.855 108.800 -0.486 0.000 3.079 149 G HA2 -0.042 3.922 3.960 0.006 0.000 0.233 149 G HA3 -0.042 3.922 3.960 0.006 0.000 0.233 149 G C 1.165 175.944 174.900 -0.203 0.000 1.062 149 G CA 0.123 44.898 45.100 -0.541 0.000 0.809 149 G HN 0.346 nan 8.290 nan 0.000 0.535 150 T N 1.432 115.796 114.554 -0.315 0.000 2.635 150 T HA -0.186 4.168 4.350 0.006 0.000 0.267 150 T C 2.552 176.689 174.700 -0.938 0.000 1.040 150 T CA 1.733 63.414 62.100 -0.697 0.000 1.156 150 T CB -0.273 68.198 68.868 -0.662 0.000 0.863 150 T HN 0.038 nan 8.240 nan 0.000 0.430 151 V N 1.545 121.042 119.914 -0.695 0.000 2.343 151 V HA -0.186 3.938 4.120 0.006 0.000 0.247 151 V C 2.843 178.881 176.094 -0.093 0.000 1.051 151 V CA 1.731 63.791 62.300 -0.400 0.000 1.036 151 V CB -1.209 30.285 31.823 -0.549 0.000 0.654 151 V HN 0.559 nan 8.190 nan 0.000 0.451 152 A N 0.436 123.276 122.820 0.033 0.000 1.902 152 A HA -0.077 4.247 4.320 0.006 0.000 0.217 152 A C 2.427 179.983 177.584 -0.048 0.000 1.181 152 A CA 1.929 53.990 52.037 0.040 0.000 0.623 152 A CB -1.219 17.784 19.000 0.006 0.000 0.818 152 A HN 0.522 nan 8.150 nan 0.000 0.443 153 G N -1.159 107.501 108.800 -0.233 0.000 2.418 153 G HA2 -0.135 3.829 3.960 0.006 0.000 0.217 153 G HA3 -0.135 3.829 3.960 0.006 0.000 0.217 153 G C 1.315 176.041 174.900 -0.290 0.000 1.158 153 G CA 1.067 45.928 45.100 -0.398 0.000 0.771 153 G HN 0.361 nan 8.290 nan 0.000 0.545 154 F N 1.714 121.381 119.950 -0.470 0.000 2.171 154 F HA 0.014 4.545 4.527 0.006 0.000 0.300 154 F C 3.011 178.774 175.800 -0.063 0.000 1.090 154 F CA 0.856 58.708 58.000 -0.247 0.000 1.293 154 F CB -0.844 38.046 39.000 -0.183 0.000 1.013 154 F HN 0.108 nan 8.300 nan 0.000 0.486 155 S N 0.235 116.033 115.700 0.163 0.000 2.387 155 S HA -0.104 4.370 4.470 0.006 0.000 0.226 155 S C 2.242 176.886 174.600 0.072 0.000 1.026 155 S CA 0.541 58.812 58.200 0.118 0.000 0.972 155 S CB -0.498 62.769 63.200 0.113 0.000 0.814 155 S HN 0.356 nan 8.310 nan 0.000 0.477 156 L N 1.165 122.423 121.223 0.059 0.000 2.012 156 L HA -0.165 4.179 4.340 0.006 0.000 0.210 156 L C 2.424 179.337 176.870 0.072 0.000 1.073 156 L CA 1.620 56.489 54.840 0.049 0.000 0.748 156 L CB -0.550 41.545 42.059 0.059 0.000 0.891 156 L HN 0.349 nan 8.230 nan 0.000 0.431 157 A N -0.377 122.520 122.820 0.128 0.000 1.873 157 A HA -0.214 4.110 4.320 0.006 0.000 0.215 157 A C 2.138 179.810 177.584 0.147 0.000 1.186 157 A CA 1.703 53.863 52.037 0.204 0.000 0.616 157 A CB -0.845 18.280 19.000 0.208 0.000 0.823 157 A HN 0.465 nan 8.150 nan 0.000 0.442 158 L N 0.128 121.407 121.223 0.093 0.000 2.017 158 L HA -0.172 4.172 4.340 0.006 0.000 0.208 158 L C 1.653 178.538 176.870 0.024 0.000 1.073 158 L CA 2.506 57.379 54.840 0.056 0.000 0.745 158 L CB -0.587 41.499 42.059 0.045 0.000 0.894 158 L HN 0.334 nan 8.230 nan 0.000 0.432 159 D N -0.549 119.856 120.400 0.008 0.000 2.144 159 D HA -0.213 4.431 4.640 0.006 0.000 0.199 159 D C 2.122 178.372 176.300 -0.084 0.000 0.984 159 D CA 1.449 55.432 54.000 -0.027 0.000 0.834 159 D CB 0.003 40.790 40.800 -0.022 0.000 0.955 159 D HN 0.401 nan 8.370 nan 0.000 0.465 160 K N -1.100 119.208 120.400 -0.154 0.000 2.168 160 K HA -0.022 4.302 4.320 0.006 0.000 0.201 160 K C 0.992 177.313 176.600 -0.466 0.000 1.049 160 K CA 0.477 56.537 56.287 -0.378 0.000 0.974 160 K CB 0.240 32.375 32.500 -0.609 0.000 0.792 160 K HN 0.087 nan 8.250 nan 0.000 0.463 161 Y N -0.414 119.893 120.300 0.011 0.000 2.445 161 Y HA 0.341 4.894 4.550 0.005 0.000 0.247 161 Y C 0.998 176.899 175.900 0.001 0.000 1.129 161 Y CA -0.296 57.809 58.100 0.007 0.000 1.251 161 Y CB 0.797 39.264 38.460 0.012 0.000 1.176 161 Y HN 0.028 nan 8.280 nan 0.000 0.522 162 G N 0.021 108.884 108.800 0.106 0.000 2.532 162 G HA2 0.512 4.476 3.960 0.006 0.000 0.291 162 G HA3 0.512 4.476 3.960 0.006 0.000 0.291 162 G C -0.151 174.767 174.900 0.030 0.000 1.349 162 G CA 0.047 45.183 45.100 0.060 0.000 1.038 162 G HN 0.093 nan 8.290 nan 0.000 0.518 166 L N 2.072 123.265 121.223 -0.050 0.000 2.042 166 L HA -0.170 4.174 4.340 0.006 0.000 0.210 166 L C 2.097 178.885 176.870 -0.137 0.000 1.076 166 L CA 2.823 57.613 54.840 -0.084 0.000 0.749 166 L CB -0.781 41.243 42.059 -0.058 0.000 0.893 166 L HN 0.625 nan 8.230 nan 0.000 0.432 167 N N -0.128 118.504 118.700 -0.113 0.000 2.205 167 N HA -0.308 4.436 4.740 0.006 0.000 0.186 167 N C 1.844 177.284 175.510 -0.116 0.000 1.015 167 N CA 1.810 54.781 53.050 -0.131 0.000 0.862 167 N CB -0.403 38.019 38.487 -0.109 0.000 0.986 167 N HN 0.403 nan 8.380 nan 0.000 0.429 168 K N 1.416 121.764 120.400 -0.087 0.000 2.062 168 K HA -0.032 4.292 4.320 0.006 0.000 0.205 168 K C 2.051 178.610 176.600 -0.068 0.000 1.051 168 K CA 1.345 57.594 56.287 -0.063 0.000 0.941 168 K CB -0.242 32.230 32.500 -0.045 0.000 0.719 168 K HN 0.185 nan 8.250 nan 0.000 0.440 169 V N -2.098 117.759 119.914 -0.094 0.000 3.306 169 V HA 0.040 4.164 4.120 0.006 0.000 0.264 169 V C 1.726 177.732 176.094 -0.147 0.000 1.149 169 V CA 0.881 63.124 62.300 -0.095 0.000 1.143 169 V CB 0.137 31.909 31.823 -0.086 0.000 0.767 169 V HN 0.048 nan 8.190 nan 0.000 0.476 170 V N 0.009 119.779 119.914 -0.240 0.000 2.725 170 V HA -0.086 4.037 4.120 0.006 0.000 0.247 170 V C 2.565 178.616 176.094 -0.071 0.000 1.058 170 V CA 1.575 63.680 62.300 -0.325 0.000 1.080 170 V CB 0.032 31.561 31.823 -0.491 0.000 0.713 170 V HN 0.586 nan 8.190 nan 0.000 0.465 171 Q N 1.011 120.791 119.800 -0.035 0.000 2.096 171 Q HA -0.211 4.133 4.340 0.006 0.000 0.208 171 Q C -0.215 175.871 176.000 0.143 0.000 0.993 171 Q CA 2.675 58.527 55.803 0.080 0.000 0.862 171 Q CB -1.487 27.273 28.738 0.038 0.000 0.915 171 Q HN 0.435 nan 8.270 nan 0.000 0.416 172 P HA -0.147 nan 4.420 nan 0.000 0.215 172 P C 0.743 178.093 177.300 0.084 0.000 1.157 172 P CA 2.206 65.347 63.100 0.067 0.000 0.868 172 P CB -0.362 31.359 31.700 0.035 0.000 0.788 173 A N -1.112 121.772 122.820 0.108 0.000 1.902 173 A HA -0.211 4.113 4.320 0.006 0.000 0.217 173 A C 2.113 179.791 177.584 0.156 0.000 1.181 173 A CA 1.398 53.516 52.037 0.136 0.000 0.623 173 A CB -1.867 17.261 19.000 0.213 0.000 0.818 173 A HN 0.154 nan 8.150 nan 0.000 0.443 174 F N 1.043 121.020 119.950 0.044 0.000 2.095 174 F HA -0.202 4.329 4.527 0.006 0.000 0.298 174 F C 2.080 177.911 175.800 0.051 0.000 1.104 174 F CA 2.285 60.311 58.000 0.043 0.000 1.232 174 F CB -0.313 38.693 39.000 0.010 0.000 0.987 174 F HN 0.150 nan 8.300 nan 0.000 0.475 175 K N 0.247 120.562 120.400 -0.142 0.000 2.097 175 K HA -0.135 4.189 4.320 0.006 0.000 0.206 175 K C 2.140 178.656 176.600 -0.139 0.000 1.049 175 K CA 1.722 57.872 56.287 -0.228 0.000 0.933 175 K CB -0.437 32.050 32.500 -0.023 0.000 0.717 175 K HN 0.357 nan 8.250 nan 0.000 0.442 176 L N 0.411 121.619 121.223 -0.025 0.000 2.131 176 L HA -0.180 4.164 4.340 0.006 0.000 0.210 176 L C 2.521 179.459 176.870 0.114 0.000 1.092 176 L CA 1.049 55.933 54.840 0.073 0.000 0.759 176 L CB -0.442 41.654 42.059 0.061 0.000 0.903 176 L HN 0.214 nan 8.230 nan 0.000 0.435 177 A N -0.216 122.618 122.820 0.023 0.000 1.874 177 A HA -0.176 4.148 4.320 0.006 0.000 0.214 177 A C 2.440 179.970 177.584 -0.089 0.000 1.189 177 A CA 1.276 53.328 52.037 0.025 0.000 0.615 177 A CB -0.436 18.587 19.000 0.039 0.000 0.830 177 A HN 0.295 nan 8.150 nan 0.000 0.443 178 R N -0.330 120.005 120.500 -0.274 0.000 2.062 178 R HA -0.133 4.211 4.340 0.006 0.000 0.231 178 R C 0.907 177.106 176.300 -0.168 0.000 1.136 178 R CA 1.868 57.787 56.100 -0.301 0.000 0.948 178 R CB -0.238 29.691 30.300 -0.618 0.000 0.845 178 R HN 0.414 nan 8.270 nan 0.000 0.430 179 D N -0.679 119.636 120.400 -0.142 0.000 2.333 179 D HA 0.139 4.783 4.640 0.006 0.000 0.208 179 D C 0.783 177.064 176.300 -0.032 0.000 0.984 179 D CA 1.056 55.013 54.000 -0.071 0.000 0.873 179 D CB 0.482 41.251 40.800 -0.052 0.000 0.935 179 D HN 0.499 nan 8.370 nan 0.000 0.521 180 G N 0.940 109.740 108.800 -0.000 0.000 2.781 180 G HA2 -0.029 3.935 3.960 0.006 0.000 0.683 180 G HA3 -0.029 3.935 3.960 0.006 0.000 0.683 180 G C -0.530 174.444 174.900 0.123 0.000 1.390 180 G CA -0.411 44.693 45.100 0.006 0.000 0.850 180 G HN 0.274 nan 8.290 nan 0.000 0.557 181 F N -1.785 118.165 119.950 -0.000 0.000 2.662 181 F HA 0.810 5.341 4.527 0.007 0.000 0.312 181 F C -0.272 175.539 175.800 0.017 0.000 1.113 181 F CA -2.050 55.956 58.000 0.011 0.000 0.951 181 F CB 1.028 40.042 39.000 0.025 0.000 1.344 181 F HN 0.539 nan 8.300 nan 0.000 0.462 182 I N 3.150 123.815 120.570 0.160 0.000 2.496 182 I HA 0.182 4.356 4.170 0.006 0.000 0.285 182 I C 0.151 176.344 176.117 0.127 0.000 1.080 182 I CA -0.644 60.689 61.300 0.056 0.000 1.404 182 I CB 1.053 39.100 38.000 0.079 0.000 1.403 182 I HN 0.446 nan 8.210 nan 0.000 0.539 183 V N 8.047 127.956 119.914 -0.008 0.000 2.479 183 V HA 0.005 4.129 4.120 0.006 0.000 0.281 183 V C 0.663 176.818 176.094 0.102 0.000 1.031 183 V CA -0.405 61.934 62.300 0.065 0.000 1.038 183 V CB 0.199 32.014 31.823 -0.013 0.000 0.981 183 V HN 0.906 nan 8.190 nan 0.000 0.478 184 N N 3.622 122.415 118.700 0.154 0.000 2.566 184 N HA 0.207 4.951 4.740 0.006 0.000 0.299 184 N C 0.648 176.210 175.510 0.086 0.000 1.277 184 N CA -0.673 52.443 53.050 0.110 0.000 0.965 184 N CB 0.358 38.917 38.487 0.119 0.000 1.142 184 N HN 0.417 nan 8.380 nan 0.000 0.596 185 D N -0.607 119.835 120.400 0.070 0.000 2.097 185 D HA -0.132 4.512 4.640 0.006 0.000 0.195 185 D C 1.704 178.048 176.300 0.074 0.000 0.989 185 D CA 1.902 55.937 54.000 0.058 0.000 0.827 185 D CB -0.387 40.442 40.800 0.048 0.000 0.966 185 D HN 0.662 nan 8.370 nan 0.000 0.456 186 A N 1.257 124.132 122.820 0.092 0.000 1.865 186 A HA -0.188 4.136 4.320 0.006 0.000 0.217 186 A C 2.197 179.856 177.584 0.125 0.000 1.191 186 A CA 1.223 53.329 52.037 0.114 0.000 0.623 186 A CB -0.805 18.274 19.000 0.132 0.000 0.826 186 A HN 0.230 nan 8.150 nan 0.000 0.444 187 L N -0.444 120.864 121.223 0.142 0.000 2.056 187 L HA 0.021 4.365 4.340 0.006 0.000 0.207 187 L C 2.685 179.611 176.870 0.094 0.000 1.078 187 L CA 2.142 57.065 54.840 0.137 0.000 0.749 187 L CB -0.918 41.267 42.059 0.210 0.000 0.901 187 L HN 0.354 nan 8.230 nan 0.000 0.433 188 A N -0.651 122.213 122.820 0.072 0.000 1.877 188 A HA -0.228 4.096 4.320 0.006 0.000 0.216 188 A C 1.989 179.585 177.584 0.020 0.000 1.186 188 A CA 1.970 54.022 52.037 0.024 0.000 0.620 188 A CB -0.889 18.116 19.000 0.009 0.000 0.822 188 A HN 0.518 nan 8.150 nan 0.000 0.443 189 D N 0.183 120.609 120.400 0.043 0.000 2.117 189 D HA -0.109 4.535 4.640 0.006 0.000 0.197 189 D C 1.382 177.729 176.300 0.078 0.000 0.987 189 D CA 1.373 55.400 54.000 0.045 0.000 0.829 189 D CB -0.399 40.437 40.800 0.059 0.000 0.961 189 D HN 0.383 nan 8.370 nan 0.000 0.460 190 D N 0.049 120.528 120.400 0.132 0.000 2.144 190 D HA -0.056 4.588 4.640 0.006 0.000 0.200 190 D C 2.343 178.752 176.300 0.181 0.000 0.978 190 D CA 0.262 54.401 54.000 0.233 0.000 0.833 190 D CB -0.190 40.706 40.800 0.161 0.000 0.961 190 D HN 0.218 nan 8.370 nan 0.000 0.470 191 L N 0.386 121.672 121.223 0.104 0.000 2.046 191 L HA -0.200 4.144 4.340 0.006 0.000 0.208 191 L C 2.376 179.325 176.870 0.132 0.000 1.077 191 L CA 1.068 55.979 54.840 0.119 0.000 0.747 191 L CB -0.222 41.866 42.059 0.048 0.000 0.896 191 L HN -0.036 nan 8.230 nan 0.000 0.432 192 K N -0.299 120.118 120.400 0.028 0.000 2.007 192 K HA -0.105 4.219 4.320 0.006 0.000 0.206 192 K C 1.963 178.571 176.600 0.013 0.000 1.047 192 K CA 1.948 58.236 56.287 0.003 0.000 0.937 192 K CB -0.381 32.090 32.500 -0.047 0.000 0.718 192 K HN 0.088 nan 8.250 nan 0.000 0.438 193 T N -0.422 114.094 114.554 -0.064 0.000 2.732 193 T HA -0.050 4.304 4.350 0.006 0.000 0.261 193 T C 1.497 175.988 174.700 -0.348 0.000 1.040 193 T CA 1.675 63.613 62.100 -0.270 0.000 1.145 193 T CB -0.362 68.211 68.868 -0.492 0.000 0.866 193 T HN 0.218 nan 8.240 nan 0.000 0.427 194 Y N 0.501 120.823 120.300 0.037 0.000 2.441 194 Y HA 0.349 4.903 4.550 0.007 0.000 0.288 194 Y C 2.757 178.678 175.900 0.035 0.000 1.118 194 Y CA 0.033 58.145 58.100 0.020 0.000 1.215 194 Y CB -0.674 37.779 38.460 -0.011 0.000 1.118 194 Y HN 0.230 nan 8.280 nan 0.000 0.547 195 G N -0.388 108.546 108.800 0.224 0.000 2.422 195 G HA2 -0.234 3.730 3.960 0.006 0.000 0.218 195 G HA3 -0.234 3.730 3.960 0.006 0.000 0.218 195 G C 1.760 176.784 174.900 0.207 0.000 1.146 195 G CA 1.273 46.500 45.100 0.210 0.000 0.769 195 G HN 0.323 nan 8.290 nan 0.000 0.547 196 S N 0.595 116.492 115.700 0.329 0.000 2.440 196 S HA -0.099 4.375 4.470 0.006 0.000 0.238 196 S C 2.021 176.649 174.600 0.047 0.000 1.010 196 S CA 1.295 59.657 58.200 0.269 0.000 0.972 196 S CB -0.157 63.214 63.200 0.285 0.000 0.774 196 S HN 0.633 nan 8.310 nan 0.000 0.501 197 E N 0.237 120.461 120.200 0.040 0.000 2.371 197 E HA -0.025 4.329 4.350 0.006 0.000 0.194 197 E C 1.727 178.318 176.600 -0.015 0.000 1.012 197 E CA 1.127 57.533 56.400 0.009 0.000 0.860 197 E CB 0.174 29.891 29.700 0.028 0.000 0.811 197 E HN 0.611 nan 8.360 nan 0.000 0.502 198 V N -3.686 116.211 119.914 -0.029 0.000 3.193 198 V HA 0.076 4.199 4.120 0.006 0.000 0.237 198 V C 1.869 177.953 176.094 -0.017 0.000 1.447 198 V CA -0.216 62.082 62.300 -0.004 0.000 1.227 198 V CB -0.392 31.442 31.823 0.019 0.000 1.040 198 V HN 0.048 nan 8.190 nan 0.000 0.458 199 L N 1.509 122.654 121.223 -0.130 0.000 2.012 199 L HA 0.005 4.349 4.340 0.006 0.000 0.210 199 L C 0.040 176.696 176.870 -0.357 0.000 1.073 199 L CA 2.416 57.145 54.840 -0.185 0.000 0.748 199 L CB -1.712 40.230 42.059 -0.196 0.000 0.891 199 L HN 0.364 nan 8.230 nan 0.000 0.431 200 P HA -0.088 nan 4.420 nan 0.000 0.234 200 P C 0.397 177.481 177.300 -0.359 0.000 1.167 200 P CA 1.025 63.695 63.100 -0.716 0.000 0.763 200 P CB -0.112 30.999 31.700 -0.981 0.000 0.835 201 N N -0.515 118.012 118.700 -0.289 0.000 2.398 201 N HA -0.011 4.733 4.740 0.006 0.000 0.188 201 N C -0.272 174.873 175.510 -0.609 0.000 1.122 201 N CA 0.440 53.268 53.050 -0.370 0.000 0.866 201 N CB -0.242 38.026 38.487 -0.365 0.000 0.970 201 N HN 0.436 nan 8.380 nan 0.000 0.462 202 H N -0.617 118.400 119.070 -0.088 0.000 2.840 202 H HA 0.233 4.793 4.556 0.007 0.000 0.340 202 H C 0.560 175.869 175.328 -0.033 0.000 1.004 202 H CA -0.576 55.452 56.048 -0.033 0.000 1.288 202 H CB 1.693 31.448 29.762 -0.012 0.000 1.607 202 H HN -0.089 nan 8.280 nan 0.000 0.522 203 E N 1.815 122.051 120.200 0.060 0.000 2.065 203 E HA -0.281 4.073 4.350 0.006 0.000 0.201 203 E C 1.430 178.061 176.600 0.052 0.000 1.016 203 E CA 1.881 58.302 56.400 0.035 0.000 0.818 203 E CB 0.087 29.803 29.700 0.027 0.000 0.749 203 E HN 0.671 nan 8.360 nan 0.000 0.453 204 N N 0.546 119.290 118.700 0.073 0.000 2.166 204 N HA -0.118 4.626 4.740 0.006 0.000 0.186 204 N C 1.677 177.229 175.510 0.070 0.000 1.019 204 N CA 1.569 54.653 53.050 0.057 0.000 0.856 204 N CB -0.623 37.896 38.487 0.053 0.000 0.993 204 N HN -0.071 nan 8.380 nan 0.000 0.426 205 S N 0.585 116.357 115.700 0.120 0.000 2.355 205 S HA -0.083 4.390 4.470 0.006 0.000 0.222 205 S C 1.711 176.436 174.600 0.208 0.000 1.031 205 S CA 0.998 59.323 58.200 0.208 0.000 0.993 205 S CB -0.251 63.069 63.200 0.199 0.000 0.859 205 S HN 0.492 nan 8.310 nan 0.000 0.453 206 K N 1.452 121.905 120.400 0.088 0.000 2.097 206 K HA -0.025 4.299 4.320 0.006 0.000 0.206 206 K C 2.081 178.761 176.600 0.134 0.000 1.049 206 K CA 1.081 57.401 56.287 0.054 0.000 0.933 206 K CB -0.297 32.156 32.500 -0.078 0.000 0.717 206 K HN 0.313 nan 8.250 nan 0.000 0.442 207 A N 0.640 123.499 122.820 0.065 0.000 2.067 207 A HA -0.068 4.256 4.320 0.006 0.000 0.219 207 A C 1.871 179.441 177.584 -0.023 0.000 1.158 207 A CA 1.118 53.174 52.037 0.032 0.000 0.661 207 A CB -0.300 18.705 19.000 0.008 0.000 0.801 207 A HN 0.327 nan 8.150 nan 0.000 0.452 208 I N -2.910 117.600 120.570 -0.100 0.000 2.729 208 I HA 0.021 4.195 4.170 0.006 0.000 0.256 208 I C 1.525 177.403 176.117 -0.400 0.000 1.115 208 I CA 0.731 61.814 61.300 -0.362 0.000 1.446 208 I CB -0.048 37.527 38.000 -0.707 0.000 1.176 208 I HN 0.255 nan 8.210 nan 0.000 0.446 209 F N -0.751 119.310 119.950 0.185 0.000 2.746 209 F HA 0.136 4.667 4.527 0.006 0.000 0.297 209 F C 0.965 177.006 175.800 0.401 0.000 1.113 209 F CA -0.170 57.989 58.000 0.264 0.000 1.367 209 F CB -0.049 39.142 39.000 0.319 0.000 1.111 209 F HN -0.000 nan 8.300 nan 0.000 0.590 210 W N 1.408 122.782 121.300 0.123 0.000 2.578 210 W HA 0.488 5.151 4.660 0.006 0.000 0.346 210 W C -0.270 176.264 176.519 0.025 0.000 1.075 210 W CA -0.957 56.433 57.345 0.075 0.000 1.233 210 W CB 1.642 31.143 29.460 0.069 0.000 1.358 210 W HN -0.405 nan 8.180 nan 0.000 0.574 211 K N 2.169 122.590 120.400 0.036 0.000 2.565 211 K HA 0.091 4.415 4.320 0.006 0.000 0.251 211 K C -0.560 176.029 176.600 -0.018 0.000 0.956 211 K CA -0.290 56.001 56.287 0.008 0.000 0.809 211 K CB 1.264 33.737 32.500 -0.045 0.000 1.267 211 K HN 0.652 nan 8.250 nan 0.000 0.438 212 E N 2.181 122.395 120.200 0.023 0.000 2.360 212 E HA -0.267 4.086 4.350 0.006 0.000 0.238 212 E C 0.484 177.103 176.600 0.033 0.000 1.186 212 E CA 0.891 57.301 56.400 0.017 0.000 0.719 212 E CB -1.433 28.259 29.700 -0.014 0.000 1.236 212 E HN 1.138 nan 8.360 nan 0.000 0.386 213 G N -0.909 107.956 108.800 0.108 0.000 2.184 213 G HA2 -0.334 3.629 3.960 0.006 0.000 0.264 213 G HA3 -0.334 3.629 3.960 0.006 0.000 0.264 213 G C 0.053 175.048 174.900 0.158 0.000 0.975 213 G CA 0.859 46.069 45.100 0.184 0.000 0.642 213 G HN 0.297 nan 8.290 nan 0.000 0.536 214 E N 0.078 120.191 120.200 -0.144 0.000 2.392 214 E HA 0.473 4.827 4.350 0.006 0.000 0.269 214 E C -2.727 173.128 176.600 -1.241 0.000 0.924 214 E CA -1.791 54.308 56.400 -0.502 0.000 0.784 214 E CB 2.418 31.957 29.700 -0.268 0.000 1.292 214 E HN 0.129 nan 8.360 nan 0.000 0.447 215 P HA 0.124 nan 4.420 nan 0.000 0.272 215 P C 0.162 177.074 177.300 -0.646 0.000 1.223 215 P CA -0.192 61.925 63.100 -1.637 0.000 0.784 215 P CB 0.711 31.618 31.700 -1.322 0.000 0.923 216 L N 1.991 122.999 121.223 -0.358 0.000 2.514 216 L HA 0.028 4.371 4.340 0.006 0.000 0.280 216 L C 1.361 178.137 176.870 -0.157 0.000 1.223 216 L CA 0.523 55.256 54.840 -0.178 0.000 0.864 216 L CB -0.228 41.789 42.059 -0.069 0.000 1.118 216 L HN 0.280 nan 8.230 nan 0.000 0.494 217 K N 2.781 123.108 120.400 -0.121 0.000 2.185 217 K HA 0.309 4.633 4.320 0.006 0.000 0.240 217 K C -0.469 176.100 176.600 -0.051 0.000 0.983 217 K CA -1.019 55.215 56.287 -0.088 0.000 0.873 217 K CB 1.093 33.541 32.500 -0.086 0.000 1.118 217 K HN 0.352 nan 8.250 nan 0.000 0.441 218 K N 0.134 120.517 120.400 -0.029 0.000 2.489 218 K HA 0.029 4.353 4.320 0.006 0.000 0.278 218 K C 0.706 177.298 176.600 -0.013 0.000 1.000 218 K CA 1.459 57.742 56.287 -0.006 0.000 1.012 218 K CB -0.116 32.387 32.500 0.005 0.000 0.903 218 K HN 0.765 nan 8.250 nan 0.000 0.485 219 G N 3.111 111.908 108.800 -0.005 0.000 2.258 219 G HA2 -0.208 3.756 3.960 0.006 0.000 0.233 219 G HA3 -0.208 3.756 3.960 0.006 0.000 0.233 219 G C -0.208 174.674 174.900 -0.030 0.000 1.006 219 G CA 0.123 45.216 45.100 -0.011 0.000 0.620 219 G HN 0.708 nan 8.290 nan 0.000 0.511 220 D N 1.188 121.559 120.400 -0.048 0.000 2.357 220 D HA 0.513 5.157 4.640 0.006 0.000 0.242 220 D C 0.400 176.637 176.300 -0.105 0.000 1.153 220 D CA 0.707 54.664 54.000 -0.072 0.000 0.918 220 D CB 0.891 41.641 40.800 -0.083 0.000 1.181 220 D HN 0.094 nan 8.370 nan 0.000 0.435 221 T N 1.474 115.955 114.554 -0.122 0.000 2.767 221 T HA 0.354 4.708 4.350 0.006 0.000 0.284 221 T C -0.286 174.267 174.700 -0.244 0.000 0.973 221 T CA -0.582 61.411 62.100 -0.178 0.000 0.996 221 T CB 0.739 69.536 68.868 -0.119 0.000 0.927 221 T HN 0.084 nan 8.240 nan 0.000 0.456 222 L N 6.047 127.007 121.223 -0.439 0.000 2.262 222 L HA 0.637 4.980 4.340 0.006 0.000 0.288 222 L C -0.923 175.730 176.870 -0.362 0.000 1.035 222 L CA -0.367 54.215 54.840 -0.431 0.000 0.820 222 L CB 0.667 42.375 42.059 -0.585 0.000 1.204 222 L HN 0.392 nan 8.230 nan 0.000 0.424 223 V N 5.495 125.285 119.914 -0.206 0.000 2.459 223 V HA 0.464 4.588 4.120 0.006 0.000 0.295 223 V C -0.260 175.764 176.094 -0.118 0.000 1.029 223 V CA -0.469 61.753 62.300 -0.130 0.000 0.874 223 V CB 1.684 33.446 31.823 -0.102 0.000 0.985 223 V HN 0.759 nan 8.190 nan 0.000 0.438 224 Q N 3.071 122.829 119.800 -0.069 0.000 2.798 224 Q HA 0.456 4.800 4.340 0.006 0.000 0.250 224 Q C 0.912 176.892 176.000 -0.033 0.000 1.006 224 Q CA -0.248 55.517 55.803 -0.064 0.000 0.759 224 Q CB 1.542 30.274 28.738 -0.010 0.000 1.201 224 Q HN 0.918 nan 8.270 nan 0.000 0.486 225 A N 1.848 124.642 122.820 -0.043 0.000 1.908 225 A HA -0.239 4.085 4.320 0.006 0.000 0.218 225 A C 1.625 179.218 177.584 0.016 0.000 1.181 225 A CA 1.680 53.706 52.037 -0.019 0.000 0.627 225 A CB -0.113 18.874 19.000 -0.021 0.000 0.818 225 A HN 0.489 nan 8.150 nan 0.000 0.445 226 N N -0.337 118.368 118.700 0.008 0.000 2.142 226 N HA -0.112 4.632 4.740 0.006 0.000 0.186 226 N C 1.539 177.086 175.510 0.061 0.000 1.023 226 N CA 1.371 54.439 53.050 0.029 0.000 0.852 226 N CB -0.570 37.925 38.487 0.012 0.000 0.998 226 N HN 0.400 nan 8.380 nan 0.000 0.424 227 L N 1.016 122.278 121.223 0.064 0.000 2.131 227 L HA 0.029 4.373 4.340 0.006 0.000 0.210 227 L C 1.971 178.931 176.870 0.149 0.000 1.092 227 L CA 1.276 56.182 54.840 0.110 0.000 0.759 227 L CB -0.849 41.281 42.059 0.119 0.000 0.903 227 L HN 0.123 nan 8.230 nan 0.000 0.435 228 A N -0.606 122.287 122.820 0.123 0.000 1.902 228 A HA -0.233 4.091 4.320 0.006 0.000 0.217 228 A C 2.337 180.119 177.584 0.329 0.000 1.181 228 A CA 1.812 53.960 52.037 0.184 0.000 0.623 228 A CB -0.544 18.448 19.000 -0.013 0.000 0.818 228 A HN 0.408 nan 8.150 nan 0.000 0.443 229 K N 0.415 120.937 120.400 0.203 0.000 2.057 229 K HA -0.033 4.291 4.320 0.006 0.000 0.206 229 K C 2.132 178.814 176.600 0.136 0.000 1.050 229 K CA 1.961 58.349 56.287 0.168 0.000 0.935 229 K CB -0.553 32.007 32.500 0.100 0.000 0.715 229 K HN 0.335 nan 8.250 nan 0.000 0.439 230 S N 0.650 116.429 115.700 0.132 0.000 2.368 230 S HA -0.078 4.396 4.470 0.006 0.000 0.225 230 S C 1.793 176.486 174.600 0.155 0.000 1.030 230 S CA 1.426 59.702 58.200 0.127 0.000 0.999 230 S CB -0.328 62.953 63.200 0.135 0.000 0.844 230 S HN 0.259 nan 8.310 nan 0.000 0.459 231 L N 1.095 122.441 121.223 0.204 0.000 2.056 231 L HA -0.035 4.309 4.340 0.006 0.000 0.207 231 L C 1.678 178.583 176.870 0.059 0.000 1.078 231 L CA 0.849 55.808 54.840 0.199 0.000 0.749 231 L CB -0.463 41.779 42.059 0.306 0.000 0.901 231 L HN 0.406 nan 8.230 nan 0.000 0.433 235 A N 1.077 123.845 122.820 -0.087 0.000 1.933 235 A HA -0.167 4.157 4.320 0.006 0.000 0.218 235 A C 1.916 179.441 177.584 -0.099 0.000 1.175 235 A CA 2.137 54.094 52.037 -0.134 0.000 0.628 235 A CB -0.414 18.462 19.000 -0.206 0.000 0.814 235 A HN 0.540 nan 8.150 nan 0.000 0.444 236 E N -0.538 119.608 120.200 -0.090 0.000 2.112 236 E HA -0.063 4.290 4.350 0.006 0.000 0.190 236 E C 0.911 177.492 176.600 -0.031 0.000 0.979 236 E CA 0.906 57.266 56.400 -0.067 0.000 0.814 236 E CB -0.066 29.591 29.700 -0.072 0.000 0.762 236 E HN 0.539 nan 8.360 nan 0.000 0.460 237 N N -0.187 118.506 118.700 -0.011 0.000 2.220 237 N HA 0.108 4.852 4.740 0.006 0.000 0.195 237 N C 0.530 176.061 175.510 0.034 0.000 1.123 237 N CA 0.822 53.880 53.050 0.013 0.000 0.874 237 N CB 1.651 40.152 38.487 0.023 0.000 0.995 237 N HN 0.140 nan 8.380 nan 0.000 0.498 238 G N 1.829 110.650 108.800 0.035 0.000 2.728 238 G HA2 -0.185 3.779 3.960 0.006 0.000 0.294 238 G HA3 -0.185 3.779 3.960 0.006 0.000 0.294 238 G C -2.016 172.955 174.900 0.118 0.000 1.342 238 G CA -0.294 44.843 45.100 0.062 0.000 0.866 238 G HN -0.005 nan 8.290 nan 0.000 0.534 239 P HA -0.034 nan 4.420 nan 0.000 0.221 239 P C 0.913 178.413 177.300 0.334 0.000 1.145 239 P CA 1.720 64.976 63.100 0.261 0.000 0.795 239 P CB -0.023 31.834 31.700 0.262 0.000 0.775 240 D N 0.189 120.728 120.400 0.233 0.000 2.221 240 D HA -0.173 4.471 4.640 0.006 0.000 0.204 240 D C 1.952 178.359 176.300 0.180 0.000 0.982 240 D CA 1.029 55.160 54.000 0.218 0.000 0.857 240 D CB -0.474 40.406 40.800 0.133 0.000 0.934 240 D HN 0.245 nan 8.370 nan 0.000 0.475 241 E N -0.345 119.943 120.200 0.147 0.000 2.110 241 E HA -0.172 4.182 4.350 0.006 0.000 0.193 241 E C 1.755 178.395 176.600 0.066 0.000 0.988 241 E CA 0.850 57.305 56.400 0.093 0.000 0.804 241 E CB -0.484 29.267 29.700 0.085 0.000 0.745 241 E HN 0.362 nan 8.360 nan 0.000 0.458 242 F N -0.845 119.067 119.950 -0.063 0.000 2.163 242 F HA -0.073 4.458 4.527 0.007 0.000 0.297 242 F C 1.340 176.906 175.800 -0.391 0.000 1.094 242 F CA 1.275 59.114 58.000 -0.269 0.000 1.290 242 F CB -0.069 38.661 39.000 -0.450 0.000 1.017 242 F HN 0.057 nan 8.300 nan 0.000 0.483 243 Y N -0.327 120.126 120.300 0.254 0.000 2.510 243 Y HA 0.160 4.714 4.550 0.007 0.000 0.273 243 Y C 1.645 177.587 175.900 0.071 0.000 1.119 243 Y CA 0.618 58.822 58.100 0.173 0.000 1.286 243 Y CB 0.005 38.610 38.460 0.243 0.000 1.061 243 Y HN -0.025 nan 8.280 nan 0.000 0.542 244 K N -1.611 118.882 120.400 0.154 0.000 2.567 244 K HA 0.249 4.573 4.320 0.006 0.000 0.218 244 K C 1.194 177.817 176.600 0.037 0.000 1.440 244 K CA 0.336 56.679 56.287 0.094 0.000 0.995 244 K CB 0.887 33.453 32.500 0.110 0.000 1.186 244 K HN 0.155 nan 8.250 nan 0.000 0.593 245 G N 0.466 109.279 108.800 0.021 0.000 2.582 245 G HA2 0.015 3.979 3.960 0.006 0.000 0.232 245 G HA3 0.015 3.979 3.960 0.006 0.000 0.232 245 G C 0.843 175.721 174.900 -0.037 0.000 1.458 245 G CA -0.053 45.047 45.100 -0.000 0.000 1.062 245 G HN -0.097 nan 8.290 nan 0.000 0.566 246 T N 0.363 114.898 114.554 -0.032 0.000 2.759 246 T HA -0.119 4.234 4.350 0.006 0.000 0.269 246 T C 2.413 177.062 174.700 -0.084 0.000 1.042 246 T CA 1.242 63.316 62.100 -0.042 0.000 1.140 246 T CB -0.268 68.587 68.868 -0.022 0.000 0.864 246 T HN 0.304 nan 8.240 nan 0.000 0.455 247 I N 1.216 121.712 120.570 -0.123 0.000 2.226 247 I HA -0.172 4.002 4.170 0.006 0.000 0.245 247 I C 2.912 178.826 176.117 -0.338 0.000 1.100 247 I CA 1.056 62.218 61.300 -0.230 0.000 1.374 247 I CB -0.489 37.330 38.000 -0.301 0.000 1.057 247 I HN 0.192 nan 8.210 nan 0.000 0.413 248 A N 0.644 123.271 122.820 -0.321 0.000 1.902 248 A HA -0.236 4.088 4.320 0.006 0.000 0.217 248 A C 2.182 179.668 177.584 -0.163 0.000 1.181 248 A CA 1.777 53.645 52.037 -0.282 0.000 0.623 248 A CB -0.585 18.322 19.000 -0.154 0.000 0.818 248 A HN 0.454 nan 8.150 nan 0.000 0.443 249 E N -0.372 119.761 120.200 -0.111 0.000 2.058 249 E HA -0.250 4.104 4.350 0.006 0.000 0.194 249 E C 2.294 178.851 176.600 -0.072 0.000 0.997 249 E CA 1.541 57.900 56.400 -0.069 0.000 0.801 249 E CB -0.242 29.430 29.700 -0.047 0.000 0.746 249 E HN 0.740 nan 8.360 nan 0.000 0.450 250 Q N 0.261 120.007 119.800 -0.089 0.000 2.124 250 Q HA -0.150 4.194 4.340 0.006 0.000 0.202 250 Q C 2.255 178.209 176.000 -0.076 0.000 0.977 250 Q CA 1.081 56.841 55.803 -0.073 0.000 0.850 250 Q CB -0.077 28.617 28.738 -0.074 0.000 0.901 250 Q HN 0.362 nan 8.270 nan 0.000 0.429 251 I N 0.321 120.814 120.570 -0.127 0.000 2.233 251 I HA -0.238 3.936 4.170 0.006 0.000 0.243 251 I C 2.432 178.516 176.117 -0.055 0.000 1.093 251 I CA 0.836 62.070 61.300 -0.111 0.000 1.380 251 I CB -0.429 37.451 38.000 -0.200 0.000 1.067 251 I HN 0.152 nan 8.210 nan 0.000 0.413 252 A N 0.375 123.159 122.820 -0.060 0.000 1.908 252 A HA -0.272 4.052 4.320 0.006 0.000 0.218 252 A C 2.264 179.838 177.584 -0.016 0.000 1.181 252 A CA 1.712 53.732 52.037 -0.027 0.000 0.627 252 A CB -0.681 18.303 19.000 -0.027 0.000 0.818 252 A HN 0.485 nan 8.150 nan 0.000 0.445 253 Q N -0.447 119.340 119.800 -0.022 0.000 2.079 253 Q HA -0.118 4.226 4.340 0.006 0.000 0.200 253 Q C 1.243 177.238 176.000 -0.009 0.000 0.974 253 Q CA 1.005 56.798 55.803 -0.016 0.000 0.840 253 Q CB -0.160 28.568 28.738 -0.017 0.000 0.898 253 Q HN 0.754 nan 8.270 nan 0.000 0.430 257 K N 0.555 120.915 120.400 -0.066 0.000 2.365 257 K HA 0.194 4.518 4.320 0.006 0.000 0.197 257 K C 0.616 177.135 176.600 -0.136 0.000 1.042 257 K CA 0.741 56.982 56.287 -0.078 0.000 0.987 257 K CB 0.301 32.767 32.500 -0.056 0.000 0.779 257 K HN 0.108 nan 8.250 nan 0.000 0.484 258 N N 0.087 118.642 118.700 -0.242 0.000 2.433 258 N HA 0.072 4.816 4.740 0.006 0.000 0.270 258 N C -0.005 175.312 175.510 -0.321 0.000 1.354 258 N CA 0.347 53.150 53.050 -0.412 0.000 0.889 258 N CB 1.679 39.568 38.487 -0.997 0.000 1.285 258 N HN 0.249 nan 8.380 nan 0.000 0.503 259 G N 0.424 109.137 108.800 -0.145 0.000 2.160 259 G HA2 -0.231 3.732 3.960 0.006 0.000 0.251 259 G HA3 -0.231 3.732 3.960 0.006 0.000 0.251 259 G C 0.479 175.377 174.900 -0.003 0.000 1.008 259 G CA 0.198 45.263 45.100 -0.058 0.000 0.724 259 G HN 0.536 nan 8.290 nan 0.000 0.514 260 G N -1.569 107.232 108.800 0.002 0.000 2.528 260 G HA2 0.636 4.600 3.960 0.006 0.000 0.289 260 G HA3 0.636 4.600 3.960 0.006 0.000 0.289 260 G C 0.962 175.888 174.900 0.044 0.000 1.192 260 G CA -0.483 44.666 45.100 0.082 0.000 0.921 260 G HN 0.460 nan 8.290 nan 0.000 0.512 261 L N -0.202 121.051 121.223 0.051 0.000 2.537 261 L HA 0.309 4.653 4.340 0.006 0.000 0.224 261 L C 0.818 177.710 176.870 0.037 0.000 1.065 261 L CA -0.075 54.784 54.840 0.032 0.000 0.860 261 L CB -0.028 42.044 42.059 0.021 0.000 1.086 261 L HN 0.328 nan 8.230 nan 0.000 0.482 262 I N 1.880 122.478 120.570 0.047 0.000 2.742 262 I HA -0.051 4.123 4.170 0.006 0.000 0.287 262 I C 0.824 176.961 176.117 0.034 0.000 1.186 262 I CA 0.421 61.749 61.300 0.047 0.000 1.417 262 I CB 0.289 38.315 38.000 0.044 0.000 1.377 262 I HN 0.240 nan 8.210 nan 0.000 0.556 263 T N 2.967 117.545 114.554 0.040 0.000 2.938 263 T HA 0.376 4.729 4.350 0.006 0.000 0.285 263 T C 0.988 175.710 174.700 0.037 0.000 1.028 263 T CA -1.017 61.101 62.100 0.030 0.000 1.005 263 T CB 1.872 70.759 68.868 0.031 0.000 1.157 263 T HN 0.371 nan 8.240 nan 0.000 0.550 264 K N 0.599 121.015 120.400 0.027 0.000 2.147 264 K HA -0.069 4.255 4.320 0.006 0.000 0.205 264 K C 2.041 178.678 176.600 0.061 0.000 1.049 264 K CA 1.399 57.706 56.287 0.034 0.000 0.936 264 K CB -0.255 32.258 32.500 0.022 0.000 0.722 264 K HN 0.722 nan 8.250 nan 0.000 0.446 265 E N 0.802 121.036 120.200 0.057 0.000 2.072 265 E HA -0.160 4.194 4.350 0.006 0.000 0.191 265 E C 1.579 178.234 176.600 0.092 0.000 0.985 265 E CA 0.881 57.321 56.400 0.066 0.000 0.801 265 E CB -0.011 29.719 29.700 0.051 0.000 0.750 265 E HN 0.279 nan 8.360 nan 0.000 0.452 266 D N 0.976 121.435 120.400 0.098 0.000 2.097 266 D HA -0.141 4.503 4.640 0.006 0.000 0.195 266 D C 2.172 178.593 176.300 0.202 0.000 0.989 266 D CA 0.890 54.970 54.000 0.134 0.000 0.827 266 D CB -0.177 40.695 40.800 0.121 0.000 0.966 266 D HN 0.147 nan 8.370 nan 0.000 0.456 267 L N 0.810 122.153 121.223 0.200 0.000 2.046 267 L HA -0.137 4.207 4.340 0.006 0.000 0.208 267 L C 2.562 179.650 176.870 0.364 0.000 1.077 267 L CA 1.141 56.175 54.840 0.323 0.000 0.747 267 L CB -0.356 41.814 42.059 0.184 0.000 0.896 267 L HN -0.037 nan 8.230 nan 0.000 0.432 268 A N -0.338 122.613 122.820 0.217 0.000 2.015 268 A HA -0.038 4.286 4.320 0.006 0.000 0.219 268 A C 2.343 179.999 177.584 0.120 0.000 1.163 268 A CA 1.498 53.635 52.037 0.168 0.000 0.646 268 A CB -0.493 18.572 19.000 0.109 0.000 0.806 268 A HN 0.393 nan 8.150 nan 0.000 0.448 269 A N -2.092 120.801 122.820 0.122 0.000 2.178 269 A HA 0.293 4.617 4.320 0.006 0.000 0.211 269 A C 0.786 178.394 177.584 0.040 0.000 1.157 269 A CA -0.232 51.847 52.037 0.070 0.000 0.780 269 A CB -0.429 18.614 19.000 0.071 0.000 0.828 269 A HN 0.506 nan 8.150 nan 0.000 0.476 270 Y N 2.081 122.386 120.300 0.007 0.000 2.578 270 Y HA 0.307 4.861 4.550 0.007 0.000 0.339 270 Y C 0.449 176.250 175.900 -0.166 0.000 1.231 270 Y CA 0.532 58.602 58.100 -0.050 0.000 1.461 270 Y CB 0.505 38.953 38.460 -0.020 0.000 1.323 270 Y HN 0.367 nan 8.280 nan 0.000 0.590 271 K N 4.096 123.797 120.400 -1.165 0.000 2.543 271 K HA 0.806 5.130 4.320 0.006 0.000 0.255 271 K C -1.883 174.281 176.600 -0.726 0.000 0.934 271 K CA -0.943 54.946 56.287 -0.664 0.000 0.810 271 K CB 1.366 33.663 32.500 -0.339 0.000 1.315 271 K HN 0.656 nan 8.250 nan 0.000 0.433 272 A N 2.126 124.806 122.820 -0.233 0.000 2.322 272 A HA 0.615 4.939 4.320 0.006 0.000 0.269 272 A C -0.544 177.024 177.584 -0.026 0.000 1.094 272 A CA -0.645 51.394 52.037 0.003 0.000 0.807 272 A CB 0.892 19.974 19.000 0.135 0.000 1.047 272 A HN 0.448 nan 8.150 nan 0.000 0.487 273 V N 1.741 121.681 119.914 0.043 0.000 2.577 273 V HA 0.301 4.425 4.120 0.006 0.000 0.303 273 V C -0.077 176.072 176.094 0.092 0.000 1.042 273 V CA -0.599 61.724 62.300 0.039 0.000 0.872 273 V CB 1.531 33.363 31.823 0.016 0.000 0.998 273 V HN 1.039 nan 8.190 nan 0.000 0.423 274 E N 5.105 125.354 120.200 0.083 0.000 2.259 274 E HA 0.487 4.841 4.350 0.006 0.000 0.281 274 E C -0.399 176.242 176.600 0.068 0.000 1.037 274 E CA -0.379 56.084 56.400 0.106 0.000 0.854 274 E CB 0.746 30.518 29.700 0.120 0.000 1.051 274 E HN 0.585 nan 8.360 nan 0.000 0.409 275 R N 2.357 122.893 120.500 0.062 0.000 2.854 275 R HA 0.354 4.698 4.340 0.006 0.000 0.271 275 R C -0.796 175.496 176.300 -0.013 0.000 0.994 275 R CA -0.946 55.162 56.100 0.013 0.000 0.945 275 R CB 1.949 32.249 30.300 0.001 0.000 1.194 275 R HN 0.441 nan 8.270 nan 0.000 0.476 276 T N 3.724 118.242 114.554 -0.059 0.000 2.834 276 T HA 0.164 4.517 4.350 0.006 0.000 0.298 276 T C -2.217 172.419 174.700 -0.106 0.000 0.966 276 T CA -1.001 61.054 62.100 -0.074 0.000 1.141 276 T CB 0.715 69.516 68.868 -0.111 0.000 0.905 276 T HN 0.229 nan 8.240 nan 0.000 0.535 277 P HA 0.183 nan 4.420 nan 0.000 0.270 277 P C -0.286 176.962 177.300 -0.086 0.000 1.223 277 P CA -0.528 62.556 63.100 -0.027 0.000 0.785 277 P CB 0.451 32.214 31.700 0.104 0.000 0.923 278 I N 1.510 122.009 120.570 -0.119 0.000 2.396 278 I HA 0.289 4.463 4.170 0.006 0.000 0.292 278 I C 0.711 176.764 176.117 -0.107 0.000 0.999 278 I CA 0.423 61.628 61.300 -0.157 0.000 1.310 278 I CB 0.796 38.698 38.000 -0.163 0.000 1.404 278 I HN 0.484 nan 8.210 nan 0.000 0.496 279 S N 4.103 119.726 115.700 -0.129 0.000 2.607 279 S HA 0.956 5.430 4.470 0.006 0.000 0.273 279 S C -0.555 173.939 174.600 -0.176 0.000 1.148 279 S CA -0.595 57.444 58.200 -0.268 0.000 0.833 279 S CB 2.400 65.220 63.200 -0.633 0.000 1.130 279 S HN 0.863 nan 8.310 nan 0.000 0.470 280 G N -0.273 108.400 108.800 -0.211 0.000 2.721 280 G HA2 0.608 4.572 3.960 0.006 0.000 0.296 280 G HA3 0.608 4.572 3.960 0.006 0.000 0.296 280 G C -2.278 172.580 174.900 -0.069 0.000 1.383 280 G CA -0.480 44.567 45.100 -0.088 0.000 0.788 280 G HN 0.757 nan 8.290 nan 0.000 0.500 281 D N -0.873 119.539 120.400 0.019 0.000 2.593 281 D HA 0.431 5.074 4.640 0.006 0.000 0.251 281 D C -1.866 174.534 176.300 0.167 0.000 1.140 281 D CA -0.416 53.627 54.000 0.071 0.000 0.855 281 D CB 2.192 43.017 40.800 0.042 0.000 1.267 281 D HN 0.220 nan 8.370 nan 0.000 0.532 282 Y N 4.422 124.761 120.300 0.065 0.000 2.376 282 Y HA 0.289 4.842 4.550 0.006 0.000 0.326 282 Y C 0.440 176.434 175.900 0.158 0.000 0.970 282 Y CA -0.652 57.493 58.100 0.076 0.000 1.248 282 Y CB 0.546 39.028 38.460 0.037 0.000 1.117 282 Y HN 0.542 nan 8.280 nan 0.000 0.476 283 R N 3.972 124.346 120.500 -0.210 0.000 3.516 283 R HA -0.249 4.095 4.340 0.006 0.000 0.271 283 R C 1.007 177.339 176.300 0.052 0.000 1.098 283 R CA 1.087 57.098 56.100 -0.147 0.000 0.732 283 R CB -1.886 28.233 30.300 -0.302 0.000 1.152 283 R HN 1.337 nan 8.270 nan 0.000 0.455 284 G N -1.960 106.869 108.800 0.049 0.000 2.175 284 G HA2 -0.351 3.613 3.960 0.006 0.000 0.244 284 G HA3 -0.351 3.613 3.960 0.006 0.000 0.244 284 G C -0.100 174.769 174.900 -0.050 0.000 0.982 284 G CA 0.269 45.357 45.100 -0.020 0.000 0.641 284 G HN 0.388 nan 8.290 nan 0.000 0.527 285 Y N 0.493 120.815 120.300 0.036 0.000 2.361 285 Y HA 0.658 5.212 4.550 0.008 0.000 0.332 285 Y C 0.535 176.475 175.900 0.066 0.000 1.101 285 Y CA -0.800 57.343 58.100 0.070 0.000 1.137 285 Y CB 1.524 40.048 38.460 0.107 0.000 1.207 285 Y HN 0.095 nan 8.280 nan 0.000 0.463 286 Q N 1.787 121.706 119.800 0.198 0.000 2.271 286 Q HA 0.538 4.882 4.340 0.006 0.000 0.258 286 Q C -1.209 174.811 176.000 0.033 0.000 0.936 286 Q CA -0.598 55.240 55.803 0.059 0.000 0.909 286 Q CB 1.844 30.615 28.738 0.055 0.000 1.253 286 Q HN 0.416 nan 8.270 nan 0.000 0.440 287 V N 3.714 123.555 119.914 -0.122 0.000 2.417 287 V HA 0.423 4.546 4.120 0.006 0.000 0.291 287 V C -1.081 174.848 176.094 -0.275 0.000 1.024 287 V CA -0.760 61.491 62.300 -0.083 0.000 0.861 287 V CB 0.487 32.283 31.823 -0.045 0.000 0.985 287 V HN 0.655 nan 8.190 nan 0.000 0.436 288 Y N 2.672 122.976 120.300 0.008 0.000 2.364 288 Y HA 0.713 5.266 4.550 0.004 0.000 0.340 288 Y C 0.493 176.371 175.900 -0.037 0.000 0.975 288 Y CA -0.053 58.037 58.100 -0.017 0.000 1.089 288 Y CB 2.265 40.717 38.460 -0.014 0.000 1.192 288 Y HN 0.649 nan 8.280 nan 0.000 0.454 292 P HA 0.092 nan 4.420 nan 0.000 0.266 292 P C -1.661 175.625 177.300 -0.024 0.000 1.193 292 P CA -0.568 62.485 63.100 -0.079 0.000 0.770 292 P CB -0.150 31.537 31.700 -0.022 0.000 0.836 293 P HA -0.093 nan 4.420 nan 0.000 0.242 293 P C 0.170 177.503 177.300 0.055 0.000 1.198 293 P CA 1.019 64.188 63.100 0.115 0.000 0.756 293 P CB 0.298 32.130 31.700 0.219 0.000 0.911 294 S N -0.048 115.545 115.700 -0.178 0.000 2.608 294 S HA 0.366 4.840 4.470 0.006 0.000 0.291 294 S C 1.245 175.735 174.600 -0.184 0.000 1.146 294 S CA -0.290 57.740 58.200 -0.284 0.000 1.043 294 S CB 1.040 63.772 63.200 -0.780 0.000 1.037 294 S HN 0.093 nan 8.310 nan 0.000 0.520 295 S N 2.781 118.417 115.700 -0.107 0.000 2.524 295 S HA 0.202 4.676 4.470 0.006 0.000 0.215 295 S C 1.816 176.345 174.600 -0.118 0.000 0.986 295 S CA 0.327 58.475 58.200 -0.086 0.000 0.911 295 S CB -0.379 62.880 63.200 0.099 0.000 0.805 295 S HN 0.841 nan 8.310 nan 0.000 0.501 296 G N 2.394 111.121 108.800 -0.121 0.000 2.514 296 G HA2 -0.052 3.912 3.960 0.006 0.000 0.217 296 G HA3 -0.052 3.912 3.960 0.006 0.000 0.217 296 G C 1.433 176.258 174.900 -0.125 0.000 1.198 296 G CA 0.821 45.858 45.100 -0.104 0.000 0.780 296 G HN 0.628 nan 8.290 nan 0.000 0.565 297 G N 0.905 109.605 108.800 -0.166 0.000 2.491 297 G HA2 -0.220 3.744 3.960 0.006 0.000 0.218 297 G HA3 -0.220 3.744 3.960 0.006 0.000 0.218 297 G C 1.827 176.640 174.900 -0.144 0.000 1.180 297 G CA 0.962 45.976 45.100 -0.144 0.000 0.774 297 G HN 0.450 nan 8.290 nan 0.000 0.562 298 I N 0.094 120.540 120.570 -0.206 0.000 2.163 298 I HA -0.196 3.978 4.170 0.006 0.000 0.243 298 I C 2.574 178.546 176.117 -0.242 0.000 1.085 298 I CA 1.190 62.349 61.300 -0.235 0.000 1.347 298 I CB -0.295 37.500 38.000 -0.342 0.000 1.044 298 I HN 0.195 nan 8.210 nan 0.000 0.408 299 H N 0.134 119.160 119.070 -0.074 0.000 2.470 299 H HA 0.045 4.605 4.556 0.007 0.000 0.289 299 H C 2.363 177.628 175.328 -0.105 0.000 1.033 299 H CA 1.068 57.052 56.048 -0.107 0.000 1.331 299 H CB -0.058 29.575 29.762 -0.216 0.000 1.414 299 H HN 0.371 nan 8.280 nan 0.000 0.545 300 I N 0.004 120.565 120.570 -0.016 0.000 2.252 300 I HA -0.200 3.974 4.170 0.006 0.000 0.245 300 I C 2.360 178.435 176.117 -0.069 0.000 1.102 300 I CA 0.648 61.917 61.300 -0.052 0.000 1.385 300 I CB -0.095 37.865 38.000 -0.067 0.000 1.064 300 I HN -0.004 nan 8.210 nan 0.000 0.414 301 V N 0.559 120.437 119.914 -0.060 0.000 2.358 301 V HA -0.312 3.812 4.120 0.006 0.000 0.246 301 V C 2.463 178.546 176.094 -0.018 0.000 1.047 301 V CA 2.014 64.286 62.300 -0.047 0.000 1.035 301 V CB -0.709 31.092 31.823 -0.037 0.000 0.658 301 V HN 0.520 nan 8.190 nan 0.000 0.452 302 Q N -0.073 119.730 119.800 0.005 0.000 2.061 302 Q HA -0.219 4.125 4.340 0.006 0.000 0.204 302 Q C 2.245 178.248 176.000 0.005 0.000 0.984 302 Q CA 2.284 58.105 55.803 0.030 0.000 0.846 302 Q CB -0.207 28.593 28.738 0.103 0.000 0.902 302 Q HN 0.637 nan 8.270 nan 0.000 0.421 303 I N 0.632 121.202 120.570 -0.000 0.000 2.226 303 I HA -0.304 3.870 4.170 0.006 0.000 0.245 303 I C 2.322 178.412 176.117 -0.045 0.000 1.100 303 I CA 0.871 62.161 61.300 -0.017 0.000 1.374 303 I CB -0.239 37.746 38.000 -0.025 0.000 1.057 303 I HN 0.283 nan 8.210 nan 0.000 0.413 304 L N 0.487 121.643 121.223 -0.110 0.000 2.083 304 L HA -0.233 4.110 4.340 0.006 0.000 0.209 304 L C 2.327 179.233 176.870 0.060 0.000 1.083 304 L CA 1.217 55.924 54.840 -0.221 0.000 0.752 304 L CB -0.721 41.104 42.059 -0.389 0.000 0.899 304 L HN 0.331 nan 8.230 nan 0.000 0.433 305 N N 0.317 119.054 118.700 0.061 0.000 2.104 305 N HA -0.167 4.577 4.740 0.006 0.000 0.190 305 N C 1.843 177.406 175.510 0.088 0.000 1.024 305 N CA 1.412 54.515 53.050 0.089 0.000 0.853 305 N CB -0.237 38.265 38.487 0.026 0.000 1.008 305 N HN 0.328 nan 8.380 nan 0.000 0.424 306 I N 0.867 121.473 120.570 0.060 0.000 2.142 306 I HA -0.228 3.946 4.170 0.006 0.000 0.240 306 I C 2.003 178.281 176.117 0.268 0.000 1.078 306 I CA 0.848 62.205 61.300 0.095 0.000 1.343 306 I CB -0.311 37.715 38.000 0.043 0.000 1.046 306 I HN 0.051 nan 8.210 nan 0.000 0.405 307 L N 0.372 121.745 121.223 0.251 0.000 2.127 307 L HA -0.225 4.119 4.340 0.006 0.000 0.211 307 L C 2.503 179.660 176.870 0.478 0.000 1.089 307 L CA 1.288 56.350 54.840 0.369 0.000 0.757 307 L CB -0.730 41.454 42.059 0.208 0.000 0.899 307 L HN 0.349 nan 8.230 nan 0.000 0.434 308 E N 0.616 121.074 120.200 0.429 0.000 2.267 308 E HA -0.225 4.129 4.350 0.006 0.000 0.197 308 E C 1.586 178.244 176.600 0.097 0.000 0.998 308 E CA 0.889 57.435 56.400 0.243 0.000 0.830 308 E CB 0.100 29.904 29.700 0.174 0.000 0.751 308 E HN 0.513 nan 8.360 nan 0.000 0.491 309 N N -0.427 118.316 118.700 0.071 0.000 2.515 309 N HA -0.027 4.717 4.740 0.006 0.000 0.185 309 N C -0.519 174.765 175.510 -0.375 0.000 1.109 309 N CA 0.603 53.535 53.050 -0.197 0.000 0.903 309 N CB 0.232 38.506 38.487 -0.354 0.000 0.969 309 N HN 0.043 nan 8.380 nan 0.000 0.450 310 F N 0.079 120.076 119.950 0.078 0.000 2.538 310 F HA 0.285 4.816 4.527 0.007 0.000 0.325 310 F C 0.834 176.691 175.800 0.095 0.000 1.066 310 F CA -1.230 56.845 58.000 0.125 0.000 0.946 310 F CB 1.152 40.272 39.000 0.200 0.000 1.199 310 F HN -0.253 nan 8.300 nan 0.000 0.473 314 K N 0.398 120.744 120.400 -0.090 0.000 2.057 314 K HA -0.098 4.226 4.320 0.006 0.000 0.207 314 K C 1.595 178.110 176.600 -0.142 0.000 1.049 314 K CA 1.943 58.126 56.287 -0.173 0.000 0.931 314 K CB -0.185 32.118 32.500 -0.327 0.000 0.714 314 K HN 0.250 nan 8.250 nan 0.000 0.440 315 Y N 0.064 120.388 120.300 0.040 0.000 2.184 315 Y HA 0.001 4.555 4.550 0.006 0.000 0.290 315 Y C 1.346 177.261 175.900 0.024 0.000 1.129 315 Y CA 0.545 58.660 58.100 0.024 0.000 1.144 315 Y CB -0.121 38.344 38.460 0.008 0.000 0.995 315 Y HN 0.352 nan 8.280 nan 0.000 0.513 316 G N 0.249 109.164 108.800 0.192 0.000 2.733 316 G HA2 -0.297 3.667 3.960 0.006 0.000 0.686 316 G HA3 -0.297 3.667 3.960 0.006 0.000 0.686 316 G C -0.694 174.292 174.900 0.144 0.000 1.373 316 G CA -0.612 44.581 45.100 0.155 0.000 0.838 316 G HN 0.246 nan 8.290 nan 0.000 0.588 317 F N 1.764 121.741 119.950 0.045 0.000 2.602 317 F HA 0.394 4.925 4.527 0.006 0.000 0.367 317 F C 1.718 177.530 175.800 0.020 0.000 1.126 317 F CA 1.966 59.981 58.000 0.025 0.000 1.321 317 F CB 0.742 39.750 39.000 0.014 0.000 1.094 317 F HN 2.227 nan 8.300 nan 0.000 0.594 318 G N 3.059 111.385 108.800 -0.790 0.000 2.175 318 G HA2 -0.286 3.678 3.960 0.006 0.000 0.265 318 G HA3 -0.286 3.678 3.960 0.006 0.000 0.265 318 G C 0.087 174.888 174.900 -0.165 0.000 0.979 318 G CA 0.420 45.277 45.100 -0.404 0.000 0.663 318 G HN 1.218 nan 8.290 nan 0.000 0.533 319 S N -0.618 115.002 115.700 -0.133 0.000 2.562 319 S HA 0.770 5.244 4.470 0.006 0.000 0.275 319 S C 1.586 176.114 174.600 -0.120 0.000 1.281 319 S CA 0.413 58.574 58.200 -0.065 0.000 1.045 319 S CB 1.986 65.195 63.200 0.015 0.000 0.962 319 S HN 1.601 nan 8.310 nan 0.000 0.503 320 A N 2.074 124.835 122.820 -0.098 0.000 1.940 320 A HA -0.109 4.215 4.320 0.006 0.000 0.219 320 A C 1.738 179.214 177.584 -0.179 0.000 1.176 320 A CA 1.773 53.738 52.037 -0.121 0.000 0.631 320 A CB -0.937 18.011 19.000 -0.086 0.000 0.814 320 A HN 0.869 nan 8.150 nan 0.000 0.446 321 D N 0.243 120.512 120.400 -0.217 0.000 2.097 321 D HA 0.098 4.742 4.640 0.006 0.000 0.197 321 D C 1.497 177.492 176.300 -0.507 0.000 0.984 321 D CA 1.165 54.915 54.000 -0.416 0.000 0.826 321 D CB -0.664 39.767 40.800 -0.615 0.000 0.973 321 D HN 0.475 nan 8.370 nan 0.000 0.460 328 E N 1.027 121.192 120.200 -0.059 0.000 2.047 328 E HA -0.072 4.282 4.350 0.006 0.000 0.191 328 E C 2.258 178.934 176.600 0.126 0.000 0.987 328 E CA 1.511 57.914 56.400 0.006 0.000 0.799 328 E CB -0.527 29.192 29.700 0.030 0.000 0.752 328 E HN 0.690 nan 8.360 nan 0.000 0.449 329 A N 1.455 124.329 122.820 0.090 0.000 1.908 329 A HA -0.236 4.087 4.320 0.006 0.000 0.218 329 A C 2.060 179.732 177.584 0.148 0.000 1.181 329 A CA 1.781 53.903 52.037 0.143 0.000 0.627 329 A CB -0.546 18.471 19.000 0.028 0.000 0.818 329 A HN 0.235 nan 8.150 nan 0.000 0.445 330 E N -0.218 120.033 120.200 0.085 0.000 2.110 330 E HA -0.196 4.158 4.350 0.006 0.000 0.193 330 E C 2.032 178.732 176.600 0.168 0.000 0.988 330 E CA 1.374 57.855 56.400 0.136 0.000 0.804 330 E CB -0.126 29.651 29.700 0.128 0.000 0.745 330 E HN 0.615 nan 8.360 nan 0.000 0.458 331 K N 0.044 120.458 120.400 0.024 0.000 2.009 331 K HA -0.194 4.129 4.320 0.006 0.000 0.210 331 K C 2.005 178.538 176.600 -0.112 0.000 1.049 331 K CA 1.664 57.886 56.287 -0.109 0.000 0.929 331 K CB -0.297 32.011 32.500 -0.320 0.000 0.714 331 K HN 0.176 nan 8.250 nan 0.000 0.440 332 Y N 0.625 120.942 120.300 0.028 0.000 2.224 332 Y HA -0.216 4.338 4.550 0.007 0.000 0.289 332 Y C 2.461 178.378 175.900 0.028 0.000 1.146 332 Y CA 1.140 59.256 58.100 0.028 0.000 1.182 332 Y CB -0.568 37.884 38.460 -0.013 0.000 0.983 332 Y HN 0.122 nan 8.280 nan 0.000 0.524 333 A N -0.653 122.239 122.820 0.120 0.000 1.877 333 A HA -0.205 4.119 4.320 0.006 0.000 0.216 333 A C 1.854 179.213 177.584 -0.376 0.000 1.186 333 A CA 1.576 53.561 52.037 -0.087 0.000 0.620 333 A CB -1.263 17.640 19.000 -0.163 0.000 0.822 333 A HN 0.516 nan 8.150 nan 0.000 0.443 334 Y N -0.090 120.076 120.300 -0.224 0.000 2.352 334 Y HA -0.022 4.532 4.550 0.007 0.000 0.292 334 Y C 2.807 178.628 175.900 -0.130 0.000 1.136 334 Y CA 0.754 58.718 58.100 -0.228 0.000 1.227 334 Y CB -0.298 38.069 38.460 -0.156 0.000 0.991 334 Y HN 0.349 nan 8.280 nan 0.000 0.545 335 A N 0.007 122.862 122.820 0.059 0.000 1.898 335 A HA -0.166 4.158 4.320 0.006 0.000 0.216 335 A C 1.848 179.474 177.584 0.070 0.000 1.181 335 A CA 1.932 54.000 52.037 0.051 0.000 0.620 335 A CB -0.589 18.441 19.000 0.050 0.000 0.819 335 A HN 0.300 nan 8.150 nan 0.000 0.442 336 D N -0.729 119.757 120.400 0.144 0.000 2.144 336 D HA -0.139 4.505 4.640 0.006 0.000 0.199 336 D C 2.040 178.486 176.300 0.243 0.000 0.984 336 D CA 1.153 55.334 54.000 0.302 0.000 0.834 336 D CB -0.359 40.725 40.800 0.473 0.000 0.955 336 D HN 0.503 nan 8.370 nan 0.000 0.465 337 R N 0.863 121.406 120.500 0.072 0.000 2.091 337 R HA -0.154 4.190 4.340 0.006 0.000 0.238 337 R C 2.125 178.481 176.300 0.094 0.000 1.136 337 R CA 1.852 58.028 56.100 0.126 0.000 0.959 337 R CB -0.144 30.044 30.300 -0.185 0.000 0.856 337 R HN 0.219 nan 8.270 nan 0.000 0.437 338 S N -0.678 115.041 115.700 0.031 0.000 2.474 338 S HA -0.135 4.339 4.470 0.006 0.000 0.235 338 S C 1.659 176.227 174.600 -0.053 0.000 0.997 338 S CA 1.392 59.594 58.200 0.004 0.000 0.949 338 S CB 0.154 63.353 63.200 -0.002 0.000 0.766 338 S HN 0.483 nan 8.310 nan 0.000 0.517 339 E N 0.016 120.130 120.200 -0.144 0.000 2.332 339 E HA 0.199 4.552 4.350 0.006 0.000 0.202 339 E C 0.887 177.277 176.600 -0.351 0.000 0.877 339 E CA 0.362 56.555 56.400 -0.344 0.000 0.979 339 E CB -0.212 29.093 29.700 -0.660 0.000 0.969 339 E HN 0.608 nan 8.360 nan 0.000 0.495 340 Y N -0.066 120.288 120.300 0.090 0.000 2.458 340 Y HA 0.345 4.899 4.550 0.008 0.000 0.254 340 Y C 0.264 176.217 175.900 0.088 0.000 1.120 340 Y CA -0.257 57.893 58.100 0.084 0.000 1.282 340 Y CB 0.599 39.108 38.460 0.083 0.000 1.109 340 Y HN -0.022 nan 8.280 nan 0.000 0.526 341 L N 0.534 121.883 121.223 0.211 0.000 2.289 341 L HA 0.686 5.030 4.340 0.006 0.000 0.285 341 L C 0.487 177.426 176.870 0.114 0.000 1.049 341 L CA 0.116 55.051 54.840 0.158 0.000 0.804 341 L CB 0.796 42.954 42.059 0.165 0.000 1.195 341 L HN 0.292 nan 8.230 nan 0.000 0.428 342 G N 2.127 110.990 108.800 0.106 0.000 2.488 342 G HA2 0.115 4.079 3.960 0.006 0.000 0.301 342 G HA3 0.115 4.079 3.960 0.006 0.000 0.301 342 G C -1.506 173.456 174.900 0.104 0.000 1.339 342 G CA -0.586 44.569 45.100 0.092 0.000 0.803 342 G HN 0.405 nan 8.290 nan 0.000 0.482 343 D N 1.048 121.512 120.400 0.107 0.000 2.412 343 D HA 0.154 4.798 4.640 0.006 0.000 0.257 343 D C -0.641 175.787 176.300 0.213 0.000 1.217 343 D CA -1.493 52.602 54.000 0.159 0.000 0.897 343 D CB 1.698 42.591 40.800 0.155 0.000 1.132 343 D HN 0.051 nan 8.370 nan 0.000 0.493 344 P HA -0.106 nan 4.420 nan 0.000 0.225 344 P C 0.317 177.694 177.300 0.128 0.000 1.148 344 P CA 0.639 63.818 63.100 0.132 0.000 0.779 344 P CB 0.470 32.215 31.700 0.076 0.000 0.780 345 D N -1.474 119.027 120.400 0.168 0.000 2.363 345 D HA 0.014 4.658 4.640 0.006 0.000 0.220 345 D C 1.149 177.363 176.300 -0.142 0.000 0.994 345 D CA 0.750 54.766 54.000 0.028 0.000 0.890 345 D CB -0.266 40.547 40.800 0.023 0.000 0.906 345 D HN 0.267 nan 8.370 nan 0.000 0.530 346 F N -0.568 119.406 119.950 0.039 0.000 2.667 346 F HA 0.195 4.726 4.527 0.007 0.000 0.288 346 F C 0.612 176.439 175.800 0.045 0.000 1.086 346 F CA -0.195 57.829 58.000 0.039 0.000 1.297 346 F CB 0.930 39.954 39.000 0.041 0.000 1.059 346 F HN -0.301 nan 8.300 nan 0.000 0.624 347 V N 0.581 120.633 119.914 0.231 0.000 2.925 347 V HA 0.388 4.512 4.120 0.006 0.000 0.311 347 V C -0.896 175.281 176.094 0.137 0.000 1.104 347 V CA -1.077 61.320 62.300 0.161 0.000 0.954 347 V CB 2.095 34.012 31.823 0.157 0.000 1.022 347 V HN 0.037 nan 8.190 nan 0.000 0.427 348 K N 4.528 124.998 120.400 0.117 0.000 2.310 348 K HA 0.489 4.813 4.320 0.006 0.000 0.290 348 K C -1.020 175.662 176.600 0.137 0.000 1.077 348 K CA -0.321 56.036 56.287 0.117 0.000 0.922 348 K CB 0.930 33.481 32.500 0.084 0.000 1.057 348 K HN 0.578 nan 8.250 nan 0.000 0.479 349 V N 7.786 127.804 119.914 0.173 0.000 2.406 349 V HA 0.189 4.313 4.120 0.006 0.000 0.272 349 V C -1.697 174.498 176.094 0.168 0.000 1.043 349 V CA -1.544 60.870 62.300 0.189 0.000 0.915 349 V CB 1.183 33.127 31.823 0.202 0.000 0.988 349 V HN 0.820 nan 8.190 nan 0.000 0.466 350 P HA 0.029 nan 4.420 nan 0.000 0.226 350 P C 1.020 178.225 177.300 -0.159 0.000 1.783 350 P CA -0.255 62.753 63.100 -0.153 0.000 0.980 350 P CB -0.134 31.395 31.700 -0.285 0.000 1.967 351 W N 1.696 122.947 121.300 -0.083 0.000 2.402 351 W HA -0.144 4.518 4.660 0.003 0.000 0.286 351 W C 0.734 177.207 176.519 -0.078 0.000 1.221 351 W CA 0.483 57.777 57.345 -0.084 0.000 1.257 351 W CB -1.472 27.946 29.460 -0.069 0.000 1.120 351 W HN 0.098 nan 8.180 nan 0.000 0.551 352 Q N 1.654 120.883 119.800 -0.953 0.000 2.050 352 Q HA -0.072 4.271 4.340 0.006 0.000 0.202 352 Q C 2.842 178.633 176.000 -0.348 0.000 0.980 352 Q CA 2.962 58.281 55.803 -0.806 0.000 0.840 352 Q CB -1.001 27.166 28.738 -0.952 0.000 0.898 352 Q HN 0.316 nan 8.270 nan 0.000 0.424 353 A N 0.456 123.076 122.820 -0.333 0.000 1.902 353 A HA -0.133 4.191 4.320 0.006 0.000 0.217 353 A C 2.063 179.509 177.584 -0.230 0.000 1.181 353 A CA 1.161 53.041 52.037 -0.261 0.000 0.623 353 A CB -0.747 18.056 19.000 -0.327 0.000 0.818 353 A HN 0.336 nan 8.150 nan 0.000 0.443 354 L N -0.062 121.058 121.223 -0.173 0.000 2.191 354 L HA -0.115 4.229 4.340 0.006 0.000 0.212 354 L C 2.246 179.184 176.870 0.113 0.000 1.103 354 L CA 1.626 56.478 54.840 0.019 0.000 0.769 354 L CB -0.478 41.593 42.059 0.021 0.000 0.908 354 L HN 0.637 nan 8.230 nan 0.000 0.438 355 T N -4.529 110.054 114.554 0.049 0.000 3.134 355 T HA 0.065 4.419 4.350 0.006 0.000 0.260 355 T C 0.643 175.360 174.700 0.027 0.000 1.027 355 T CA -0.468 61.667 62.100 0.058 0.000 0.913 355 T CB -0.397 68.531 68.868 0.100 0.000 1.046 355 T HN 0.097 nan 8.240 nan 0.000 0.553 356 N N 1.848 120.550 118.700 0.003 0.000 2.497 356 N HA 0.139 4.883 4.740 0.006 0.000 0.271 356 N C 0.770 176.257 175.510 -0.037 0.000 1.142 356 N CA -0.113 52.921 53.050 -0.026 0.000 0.965 356 N CB 1.176 39.629 38.487 -0.057 0.000 1.077 356 N HN 0.272 nan 8.380 nan 0.000 0.462 357 K N 2.584 122.968 120.400 -0.027 0.000 2.211 357 K HA -0.064 4.260 4.320 0.006 0.000 0.203 357 K C 1.601 178.158 176.600 -0.071 0.000 1.050 357 K CA 1.146 57.411 56.287 -0.037 0.000 0.945 357 K CB 0.073 32.567 32.500 -0.010 0.000 0.732 357 K HN 0.626 nan 8.250 nan 0.000 0.451 358 A N 0.665 123.446 122.820 -0.064 0.000 1.929 358 A HA -0.179 4.145 4.320 0.006 0.000 0.216 358 A C 2.002 179.429 177.584 -0.260 0.000 1.176 358 A CA 1.014 53.026 52.037 -0.043 0.000 0.628 358 A CB -0.595 18.495 19.000 0.151 0.000 0.816 358 A HN 0.376 nan 8.150 nan 0.000 0.444 359 Y N 0.923 120.739 120.300 -0.806 0.000 2.181 359 Y HA -0.075 4.478 4.550 0.006 0.000 0.288 359 Y C 2.595 178.229 175.900 -0.442 0.000 1.146 359 Y CA 0.984 58.430 58.100 -1.089 0.000 1.164 359 Y CB -0.796 37.051 38.460 -1.022 0.000 0.982 359 Y HN 0.292 nan 8.280 nan 0.000 0.515 360 A N 0.225 122.811 122.820 -0.390 0.000 1.933 360 A HA -0.223 4.101 4.320 0.006 0.000 0.218 360 A C 2.213 179.641 177.584 -0.260 0.000 1.175 360 A CA 2.046 53.878 52.037 -0.342 0.000 0.628 360 A CB -0.702 18.207 19.000 -0.152 0.000 0.814 360 A HN 0.406 nan 8.150 nan 0.000 0.444 361 K N 0.997 121.284 120.400 -0.189 0.000 2.097 361 K HA -0.117 4.207 4.320 0.006 0.000 0.206 361 K C 2.182 178.698 176.600 -0.141 0.000 1.049 361 K CA 2.003 58.210 56.287 -0.134 0.000 0.933 361 K CB -0.481 31.968 32.500 -0.084 0.000 0.717 361 K HN 0.546 nan 8.250 nan 0.000 0.442 362 S N -0.214 115.393 115.700 -0.156 0.000 2.423 362 S HA -0.092 4.382 4.470 0.006 0.000 0.231 362 S C 2.017 176.490 174.600 -0.210 0.000 1.014 362 S CA 1.144 59.282 58.200 -0.103 0.000 0.965 362 S CB -0.505 62.710 63.200 0.026 0.000 0.785 362 S HN 0.345 nan 8.310 nan 0.000 0.495 363 I N 1.882 122.231 120.570 -0.368 0.000 2.277 363 I HA 0.011 4.185 4.170 0.006 0.000 0.243 363 I C 3.075 178.999 176.117 -0.322 0.000 1.094 363 I CA 0.878 61.860 61.300 -0.531 0.000 1.393 363 I CB -0.654 36.942 38.000 -0.673 0.000 1.078 363 I HN 0.403 nan 8.210 nan 0.000 0.417 364 A N 0.541 123.273 122.820 -0.147 0.000 1.940 364 A HA -0.243 4.081 4.320 0.006 0.000 0.219 364 A C 1.861 179.475 177.584 0.049 0.000 1.176 364 A CA 1.978 54.057 52.037 0.070 0.000 0.631 364 A CB -0.569 18.443 19.000 0.019 0.000 0.814 364 A HN 0.354 nan 8.150 nan 0.000 0.446 365 D N -0.480 119.888 120.400 -0.054 0.000 2.310 365 D HA -0.098 4.546 4.640 0.006 0.000 0.212 365 D C 1.845 178.146 176.300 0.000 0.000 0.965 365 D CA 0.993 54.974 54.000 -0.031 0.000 0.879 365 D CB -0.214 40.560 40.800 -0.043 0.000 0.921 365 D HN 0.662 nan 8.370 nan 0.000 0.510 366 Q N -0.209 119.572 119.800 -0.031 0.000 2.424 366 Q HA 0.153 4.497 4.340 0.006 0.000 0.204 366 Q C 0.510 176.556 176.000 0.076 0.000 0.933 366 Q CA 0.079 55.884 55.803 0.004 0.000 0.929 366 Q CB 0.840 29.543 28.738 -0.059 0.000 1.037 366 Q HN 0.278 nan 8.270 nan 0.000 0.511 367 I N 2.101 122.732 120.570 0.103 0.000 2.379 367 I HA 0.031 4.205 4.170 0.006 0.000 0.290 367 I C -0.104 176.085 176.117 0.119 0.000 1.063 367 I CA -0.261 61.119 61.300 0.133 0.000 1.351 367 I CB 0.463 38.550 38.000 0.146 0.000 1.410 367 I HN -0.062 nan 8.210 nan 0.000 0.505 368 D N 7.586 128.028 120.400 0.070 0.000 2.373 368 D HA 0.164 4.808 4.640 0.006 0.000 0.227 368 D C 1.099 177.403 176.300 0.007 0.000 1.091 368 D CA -0.507 53.523 54.000 0.049 0.000 0.840 368 D CB 1.263 42.085 40.800 0.037 0.000 1.060 368 D HN 0.573 nan 8.370 nan 0.000 0.502 369 I N 1.183 121.756 120.570 0.005 0.000 2.850 369 I HA -0.105 4.069 4.170 0.006 0.000 0.266 369 I C 0.482 176.561 176.117 -0.063 0.000 1.257 369 I CA 0.961 62.221 61.300 -0.068 0.000 1.465 369 I CB -0.172 37.786 38.000 -0.070 0.000 1.091 369 I HN 0.162 nan 8.210 nan 0.000 0.467 370 N N 0.655 119.340 118.700 -0.025 0.000 2.184 370 N HA 0.191 4.935 4.740 0.006 0.000 0.206 370 N C -0.237 175.260 175.510 -0.021 0.000 1.151 370 N CA -0.112 52.924 53.050 -0.023 0.000 0.878 370 N CB 0.611 39.095 38.487 -0.005 0.000 1.014 370 N HN 0.241 nan 8.380 nan 0.000 0.512 371 K N 1.231 121.620 120.400 -0.019 0.000 2.616 371 K HA 0.421 4.744 4.320 0.006 0.000 0.255 371 K C -1.516 175.075 176.600 -0.015 0.000 0.995 371 K CA -0.427 55.850 56.287 -0.015 0.000 0.860 371 K CB 1.480 33.978 32.500 -0.003 0.000 1.264 371 K HN -0.052 nan 8.250 nan 0.000 0.451 372 A N 3.543 126.346 122.820 -0.028 0.000 2.407 372 A HA 0.227 4.550 4.320 0.006 0.000 0.248 372 A C -0.472 177.098 177.584 -0.023 0.000 1.082 372 A CA -0.131 51.886 52.037 -0.033 0.000 0.785 372 A CB 0.445 19.415 19.000 -0.051 0.000 1.020 372 A HN 0.699 nan 8.150 nan 0.000 0.489 373 K N 2.768 123.155 120.400 -0.022 0.000 2.240 373 K HA 0.412 4.736 4.320 0.006 0.000 0.271 373 K C -2.720 173.844 176.600 -0.061 0.000 1.018 373 K CA -1.882 54.393 56.287 -0.021 0.000 0.874 373 K CB 0.675 33.183 32.500 0.014 0.000 1.098 373 K HN 0.354 nan 8.250 nan 0.000 0.458 374 P HA -0.024 nan 4.420 nan 0.000 0.265 374 P C -0.058 177.193 177.300 -0.083 0.000 1.187 374 P CA 0.139 63.203 63.100 -0.060 0.000 0.766 374 P CB 0.785 32.461 31.700 -0.040 0.000 0.820 375 S N 1.200 116.843 115.700 -0.095 0.000 2.419 375 S HA -0.150 4.323 4.470 0.006 0.000 0.233 375 S C 1.829 176.381 174.600 -0.079 0.000 1.016 375 S CA 1.644 59.777 58.200 -0.112 0.000 0.974 375 S CB -0.744 62.393 63.200 -0.105 0.000 0.786 375 S HN 0.687 nan 8.310 nan 0.000 0.492 376 S N 1.645 117.312 115.700 -0.056 0.000 2.442 376 S HA -0.057 4.417 4.470 0.006 0.000 0.236 376 S C 1.171 175.756 174.600 -0.024 0.000 1.007 376 S CA 0.704 58.883 58.200 -0.035 0.000 0.965 376 S CB -0.320 62.864 63.200 -0.028 0.000 0.773 376 S HN 0.607 nan 8.310 nan 0.000 0.504 377 E N 0.285 120.468 120.200 -0.028 0.000 2.463 377 E HA 0.349 4.703 4.350 0.006 0.000 0.193 377 E C -0.388 176.213 176.600 0.002 0.000 1.041 377 E CA -0.075 56.322 56.400 -0.005 0.000 0.879 377 E CB 0.288 29.991 29.700 0.004 0.000 0.997 377 E HN 0.580 nan 8.360 nan 0.000 0.478 378 I N 1.800 122.347 120.570 -0.038 0.000 2.406 378 I HA 0.326 4.500 4.170 0.006 0.000 0.290 378 I C 0.100 176.215 176.117 -0.005 0.000 0.999 378 I CA -0.727 60.544 61.300 -0.048 0.000 1.124 378 I CB 1.145 38.994 38.000 -0.252 0.000 1.289 378 I HN -0.150 nan 8.210 nan 0.000 0.441 379 R N 5.062 125.601 120.500 0.065 0.000 2.912 379 R HA 0.587 4.931 4.340 0.006 0.000 0.262 379 R C -2.625 173.755 176.300 0.133 0.000 1.057 379 R CA -2.143 54.000 56.100 0.072 0.000 0.981 379 R CB 1.215 31.558 30.300 0.071 0.000 1.201 379 R HN 0.218 nan 8.270 nan 0.000 0.484 380 P HA 0.031 nan 4.420 nan 0.000 0.266 380 P C -0.001 177.480 177.300 0.302 0.000 1.195 380 P CA 0.249 63.462 63.100 0.189 0.000 0.768 380 P CB 0.389 32.089 31.700 -0.002 0.000 0.838 381 G N 2.333 111.398 108.800 0.441 0.000 2.594 381 G HA2 0.141 4.105 3.960 0.006 0.000 0.243 381 G HA3 0.141 4.105 3.960 0.006 0.000 0.243 381 G C -0.585 174.498 174.900 0.305 0.000 1.229 381 G CA -0.606 44.747 45.100 0.423 0.000 0.843 381 G HN 0.381 nan 8.290 nan 0.000 0.578 382 K N 1.506 122.044 120.400 0.230 0.000 2.263 382 K HA 0.218 4.542 4.320 0.006 0.000 0.282 382 K C 0.848 177.470 176.600 0.036 0.000 1.089 382 K CA -0.265 56.101 56.287 0.131 0.000 0.907 382 K CB 1.274 33.840 32.500 0.110 0.000 1.148 382 K HN 0.319 nan 8.250 nan 0.000 0.470 383 L N 1.987 123.150 121.223 -0.099 0.000 2.509 383 L HA -0.008 4.336 4.340 0.006 0.000 0.222 383 L C 2.239 179.020 176.870 -0.148 0.000 1.123 383 L CA 0.222 54.931 54.840 -0.218 0.000 0.856 383 L CB -0.397 41.391 42.059 -0.452 0.000 0.985 383 L HN 0.728 nan 8.230 nan 0.000 0.456 384 A N 2.078 124.821 122.820 -0.127 0.000 1.896 384 A HA -0.195 4.129 4.320 0.006 0.000 0.220 384 A C 0.112 177.564 177.584 -0.221 0.000 1.206 384 A CA 2.258 54.211 52.037 -0.140 0.000 0.647 384 A CB -2.024 16.918 19.000 -0.097 0.000 0.828 384 A HN 0.345 nan 8.150 nan 0.000 0.455 385 P HA -0.098 nan 4.420 nan 0.000 0.231 385 P C -0.171 176.707 177.300 -0.703 0.000 1.158 385 P CA 0.984 63.754 63.100 -0.551 0.000 0.763 385 P CB -0.212 31.075 31.700 -0.688 0.000 0.805 386 Y N -0.544 119.679 120.300 -0.128 0.000 2.612 386 Y HA 0.349 4.902 4.550 0.005 0.000 0.250 386 Y C 1.069 176.862 175.900 -0.179 0.000 1.175 386 Y CA -0.616 57.399 58.100 -0.142 0.000 1.205 386 Y CB 0.290 38.645 38.460 -0.175 0.000 1.201 386 Y HN -0.008 nan 8.280 nan 0.000 0.532 387 E N 0.000 120.139 120.200 -0.102 0.000 2.725 387 E HA 0.000 4.354 4.350 0.006 0.000 0.291 387 E CA 0.000 56.323 56.400 -0.129 0.000 0.976 387 E CB 0.000 29.612 29.700 -0.147 0.000 0.812 387 E HN 0.000 nan 8.360 nan 0.000 0.440