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 1uw5_1_C DATA FIRST_RESID 2 DATA SEQUENCE VLLKEYRVIL PVSVDEYQVG QLYSVAEASK NETGGGEGVE VLVNEPYEKD DATA SEQUENCE GEKGQYTHKI YHLQSKVPTF VRXLAPEGAL NIHEKAWNAY PYCRTVITNE DATA SEQUENCE YXKEDFLIKI ETWHKPDLGT QENVHKLEPE AWKHVEAVYI DIADRSQVLS DATA SEQUENCE KDYKAEEDPA KFKSIKTGRG PLGPNWKQEL VNQKDCPYXC AYKLVTVKFK DATA SEQUENCE WWGLQNKVEN FIHKQERRLF TNFHRQLFCW LDKWVDLTXD DIRRXEEETK DATA SEQUENCE RQLDEXRQKD PVKGXTAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.139 176.094 0.076 0.000 1.182 2 V CA 0.000 62.345 62.300 0.074 0.000 1.235 2 V CB 0.000 31.862 31.823 0.065 0.000 1.184 3 L N 5.625 126.921 121.223 0.122 0.000 2.296 3 L HA 0.828 5.168 4.340 -0.000 0.000 0.286 3 L C -1.220 175.758 176.870 0.180 0.000 1.023 3 L CA 0.034 54.944 54.840 0.118 0.000 0.812 3 L CB 1.380 43.528 42.059 0.147 0.000 1.223 3 L HN 0.586 nan 8.230 nan 0.000 0.421 4 L N 5.622 126.859 121.223 0.024 0.000 2.356 4 L HA 0.612 4.952 4.340 -0.000 0.000 0.277 4 L C -0.553 176.213 176.870 -0.174 0.000 0.996 4 L CA -0.159 54.685 54.840 0.006 0.000 0.822 4 L CB 1.787 43.854 42.059 0.013 0.000 1.256 4 L HN 0.546 nan 8.230 nan 0.000 0.413 5 K N 1.837 122.134 120.400 -0.170 0.000 2.469 5 K HA 0.474 4.793 4.320 -0.000 0.000 0.254 5 K C -1.287 175.130 176.600 -0.305 0.000 0.939 5 K CA -0.774 55.286 56.287 -0.378 0.000 0.812 5 K CB 2.619 34.718 32.500 -0.669 0.000 1.301 5 K HN 0.453 nan 8.250 nan 0.000 0.433 6 E N 2.604 122.580 120.200 -0.373 0.000 2.129 6 E HA 0.214 4.564 4.350 -0.000 0.000 0.268 6 E C -1.385 175.000 176.600 -0.358 0.000 0.900 6 E CA -0.627 55.657 56.400 -0.193 0.000 0.755 6 E CB 0.683 30.399 29.700 0.028 0.000 1.117 6 E HN 0.389 nan 8.360 nan 0.000 0.410 7 Y N 2.854 123.194 120.300 0.067 0.000 2.350 7 Y HA 0.320 4.870 4.550 -0.000 0.000 0.340 7 Y C 0.204 176.045 175.900 -0.099 0.000 1.006 7 Y CA -0.719 57.398 58.100 0.029 0.000 1.166 7 Y CB 0.982 39.587 38.460 0.241 0.000 1.168 7 Y HN 0.295 nan 8.280 nan 0.000 0.502 8 R N 2.624 123.030 120.500 -0.158 0.000 2.233 8 R HA 0.426 4.766 4.340 -0.000 0.000 0.334 8 R C -1.278 174.935 176.300 -0.144 0.000 1.037 8 R CA -0.559 55.349 56.100 -0.321 0.000 0.920 8 R CB 0.578 30.442 30.300 -0.726 0.000 1.137 8 R HN 0.453 nan 8.270 nan 0.000 0.492 9 V N 4.396 124.221 119.914 -0.148 0.000 2.320 9 V HA 0.304 4.424 4.120 -0.000 0.000 0.265 9 V C 0.700 176.762 176.094 -0.053 0.000 1.048 9 V CA -0.746 61.489 62.300 -0.107 0.000 0.865 9 V CB 0.538 32.165 31.823 -0.328 0.000 1.043 9 V HN 0.643 nan 8.190 nan 0.000 0.474 10 I N 6.161 126.779 120.570 0.080 0.000 2.533 10 I HA 0.283 4.453 4.170 -0.000 0.000 0.284 10 I C -0.174 176.120 176.117 0.296 0.000 1.109 10 I CA 0.310 61.708 61.300 0.163 0.000 1.412 10 I CB 0.705 38.796 38.000 0.150 0.000 1.396 10 I HN 0.480 nan 8.210 nan 0.000 0.543 11 L N 8.282 129.694 121.223 0.315 0.000 2.354 11 L HA 0.474 4.813 4.340 -0.000 0.000 0.264 11 L C -2.258 174.886 176.870 0.456 0.000 1.008 11 L CA -1.638 53.429 54.840 0.379 0.000 0.819 11 L CB 2.136 44.422 42.059 0.377 0.000 1.339 11 L HN 0.355 nan 8.230 nan 0.000 0.420 12 P HA 0.134 nan 4.420 nan 0.000 0.218 12 P C -0.804 176.758 177.300 0.436 0.000 1.826 12 P CA -0.071 63.309 63.100 0.467 0.000 0.946 12 P CB 0.148 32.084 31.700 0.393 0.000 1.728 13 V N -2.963 117.213 119.914 0.438 0.000 3.114 13 V HA 0.755 4.874 4.120 -0.000 0.000 0.308 13 V C -0.093 176.217 176.094 0.361 0.000 1.168 13 V CA -1.214 61.338 62.300 0.419 0.000 1.015 13 V CB 1.704 33.855 31.823 0.546 0.000 1.050 13 V HN 0.163 nan 8.190 nan 0.000 0.433 14 S N 1.371 117.255 115.700 0.306 0.000 2.585 14 S HA 0.304 4.774 4.470 -0.000 0.000 0.273 14 S C 1.071 175.845 174.600 0.290 0.000 1.339 14 S CA 0.174 58.514 58.200 0.234 0.000 1.028 14 S CB 1.289 64.601 63.200 0.186 0.000 0.906 14 S HN 1.412 nan 8.310 nan 0.000 0.528 15 V N 1.463 121.524 119.914 0.245 0.000 2.660 15 V HA -0.161 3.959 4.120 -0.000 0.000 0.257 15 V C 1.795 178.105 176.094 0.360 0.000 1.088 15 V CA 2.222 64.715 62.300 0.321 0.000 1.106 15 V CB -0.931 31.053 31.823 0.268 0.000 0.686 15 V HN 0.844 nan 8.190 nan 0.000 0.481 16 D N -0.807 119.742 120.400 0.248 0.000 2.301 16 D HA -0.010 4.630 4.640 -0.000 0.000 0.206 16 D C 2.196 178.573 176.300 0.129 0.000 0.979 16 D CA 0.506 54.607 54.000 0.169 0.000 0.874 16 D CB 0.186 41.066 40.800 0.134 0.000 0.968 16 D HN 0.549 nan 8.370 nan 0.000 0.510 17 E N -0.251 120.083 120.200 0.223 0.000 2.072 17 E HA -0.158 4.192 4.350 -0.000 0.000 0.190 17 E C 1.753 178.456 176.600 0.170 0.000 0.982 17 E CA 0.427 57.009 56.400 0.303 0.000 0.803 17 E CB -0.188 29.801 29.700 0.482 0.000 0.755 17 E HN 0.291 nan 8.360 nan 0.000 0.453 18 Y N 2.185 122.541 120.300 0.095 0.000 2.193 18 Y HA -0.336 4.214 4.550 -0.000 0.000 0.285 18 Y C 2.466 178.203 175.900 -0.272 0.000 1.166 18 Y CA 1.931 60.015 58.100 -0.026 0.000 1.181 18 Y CB -0.015 38.561 38.460 0.194 0.000 0.976 18 Y HN 0.028 nan 8.280 nan 0.000 0.520 19 Q N -0.587 119.036 119.800 -0.296 0.000 2.173 19 Q HA -0.227 4.113 4.340 -0.000 0.000 0.208 19 Q C 2.062 177.751 176.000 -0.519 0.000 0.989 19 Q CA 2.454 57.742 55.803 -0.859 0.000 0.872 19 Q CB -0.175 27.959 28.738 -1.007 0.000 0.909 19 Q HN 0.496 nan 8.270 nan 0.000 0.420 20 V N -1.001 118.687 119.914 -0.377 0.000 2.500 20 V HA -0.047 4.073 4.120 -0.000 0.000 0.243 20 V C 2.230 178.003 176.094 -0.536 0.000 1.039 20 V CA 1.401 63.530 62.300 -0.285 0.000 1.053 20 V CB -0.753 31.024 31.823 -0.077 0.000 0.695 20 V HN 0.505 nan 8.190 nan 0.000 0.463 21 G N 0.441 108.572 108.800 -1.115 0.000 2.476 21 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.218 21 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.218 21 G C 1.497 175.703 174.900 -1.157 0.000 1.164 21 G CA 1.367 45.129 45.100 -2.231 0.000 0.768 21 G HN 0.609 nan 8.290 nan 0.000 0.560 22 Q N 0.158 119.374 119.800 -0.973 0.000 2.077 22 Q HA -0.054 4.286 4.340 -0.000 0.000 0.206 22 Q C 2.391 178.303 176.000 -0.147 0.000 0.989 22 Q CA 1.618 57.139 55.803 -0.470 0.000 0.853 22 Q CB -0.539 27.924 28.738 -0.458 0.000 0.907 22 Q HN 0.448 nan 8.270 nan 0.000 0.418 23 L N -0.522 120.579 121.223 -0.204 0.000 2.201 23 L HA -0.124 4.215 4.340 -0.000 0.000 0.212 23 L C 2.346 179.184 176.870 -0.052 0.000 1.105 23 L CA 1.233 56.020 54.840 -0.089 0.000 0.775 23 L CB -0.344 41.656 42.059 -0.098 0.000 0.913 23 L HN 0.423 nan 8.230 nan 0.000 0.440 24 Y N -0.269 119.891 120.300 -0.232 0.000 2.231 24 Y HA -0.153 4.397 4.550 -0.000 0.000 0.294 24 Y C 2.658 178.452 175.900 -0.176 0.000 1.120 24 Y CA 1.549 59.529 58.100 -0.199 0.000 1.141 24 Y CB -0.083 38.241 38.460 -0.227 0.000 1.022 24 Y HN 0.037 nan 8.280 nan 0.000 0.523 25 S N 0.051 115.713 115.700 -0.063 0.000 2.368 25 S HA -0.181 4.289 4.470 -0.000 0.000 0.224 25 S C 2.073 176.768 174.600 0.159 0.000 1.029 25 S CA 1.290 59.471 58.200 -0.032 0.000 0.988 25 S CB -0.879 62.240 63.200 -0.135 0.000 0.838 25 S HN 0.343 nan 8.310 nan 0.000 0.462 26 V N 2.412 122.506 119.914 0.301 0.000 2.277 26 V HA -0.338 3.782 4.120 -0.000 0.000 0.253 26 V C 2.699 178.827 176.094 0.056 0.000 1.067 26 V CA 2.066 64.498 62.300 0.220 0.000 1.047 26 V CB -1.308 30.566 31.823 0.085 0.000 0.649 26 V HN 0.613 nan 8.190 nan 0.000 0.447 27 A N -1.374 121.392 122.820 -0.090 0.000 1.930 27 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 27 A C 2.220 179.677 177.584 -0.212 0.000 1.176 27 A CA 1.162 53.108 52.037 -0.152 0.000 0.632 27 A CB -0.328 18.549 19.000 -0.206 0.000 0.819 27 A HN 0.480 nan 8.150 nan 0.000 0.445 28 E N 0.274 120.249 120.200 -0.374 0.000 2.028 28 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 28 E C 2.417 178.961 176.600 -0.093 0.000 0.988 28 E CA 1.286 57.425 56.400 -0.435 0.000 0.799 28 E CB -0.721 28.375 29.700 -1.008 0.000 0.755 28 E HN 0.483 nan 8.360 nan 0.000 0.447 29 A N 1.013 123.894 122.820 0.102 0.000 1.892 29 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 29 A C 2.517 180.163 177.584 0.104 0.000 1.188 29 A CA 2.292 54.451 52.037 0.203 0.000 0.631 29 A CB -0.797 18.399 19.000 0.328 0.000 0.822 29 A HN 0.242 nan 8.150 nan 0.000 0.447 30 S N -0.056 115.687 115.700 0.072 0.000 2.368 30 S HA -0.230 4.240 4.470 -0.000 0.000 0.226 30 S C 1.902 176.521 174.600 0.033 0.000 1.044 30 S CA 1.921 60.158 58.200 0.061 0.000 1.062 30 S CB -0.333 62.896 63.200 0.047 0.000 0.931 30 S HN 0.673 nan 8.310 nan 0.000 0.440 31 K N 0.949 121.345 120.400 -0.007 0.000 2.211 31 K HA 0.054 4.374 4.320 -0.000 0.000 0.203 31 K C 1.284 177.888 176.600 0.007 0.000 1.050 31 K CA 0.878 57.156 56.287 -0.015 0.000 0.945 31 K CB -0.207 32.262 32.500 -0.053 0.000 0.732 31 K HN 0.158 nan 8.250 nan 0.000 0.451 32 N N 0.841 119.559 118.700 0.030 0.000 2.571 32 N HA -0.075 4.665 4.740 -0.000 0.000 0.189 32 N C 0.790 176.323 175.510 0.040 0.000 1.154 32 N CA 0.771 53.850 53.050 0.049 0.000 0.907 32 N CB 0.291 38.839 38.487 0.101 0.000 0.977 32 N HN 0.162 nan 8.380 nan 0.000 0.449 33 E N -1.180 119.042 120.200 0.037 0.000 2.514 33 E HA 0.157 4.507 4.350 -0.000 0.000 0.215 33 E C -0.098 176.522 176.600 0.032 0.000 0.946 33 E CA 0.267 56.686 56.400 0.031 0.000 1.038 33 E CB 0.360 30.078 29.700 0.030 0.000 1.069 33 E HN 0.052 nan 8.360 nan 0.000 0.503 34 T N 0.819 115.391 114.554 0.031 0.000 2.845 34 T HA 0.641 4.991 4.350 -0.000 0.000 0.288 34 T C 0.260 174.966 174.700 0.009 0.000 0.980 34 T CA 0.152 62.269 62.100 0.027 0.000 1.071 34 T CB 1.595 70.478 68.868 0.025 0.000 0.941 34 T HN 0.232 nan 8.240 nan 0.000 0.487 35 G N 0.183 108.984 108.800 0.002 0.000 2.321 35 G HA2 0.436 4.395 3.960 -0.000 0.000 0.339 35 G HA3 0.436 4.395 3.960 -0.000 0.000 0.339 35 G C 0.395 175.289 174.900 -0.011 0.000 1.518 35 G CA -0.003 45.092 45.100 -0.008 0.000 0.994 35 G HN 1.283 nan 8.290 nan 0.000 0.668 36 G N -0.973 107.817 108.800 -0.017 0.000 2.233 36 G HA2 0.310 4.270 3.960 -0.000 0.000 0.270 36 G HA3 0.310 4.270 3.960 -0.000 0.000 0.270 36 G C 2.133 177.017 174.900 -0.027 0.000 1.011 36 G CA 1.496 46.585 45.100 -0.018 0.000 0.762 36 G HN 2.997 nan 8.290 nan 0.000 0.511 37 G N -1.768 107.007 108.800 -0.043 0.000 2.157 37 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.248 37 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.248 37 G C 0.082 174.946 174.900 -0.061 0.000 0.979 37 G CA 1.004 46.059 45.100 -0.075 0.000 0.650 37 G HN 0.940 nan 8.290 nan 0.000 0.529 38 E N -0.541 119.654 120.200 -0.009 0.000 2.249 38 E HA 0.625 4.975 4.350 -0.000 0.000 0.263 38 E C 0.756 177.403 176.600 0.077 0.000 0.950 38 E CA -0.088 56.343 56.400 0.052 0.000 0.827 38 E CB 1.850 31.574 29.700 0.039 0.000 1.220 38 E HN 1.297 nan 8.360 nan 0.000 0.411 39 G N -0.234 108.655 108.800 0.147 0.000 2.418 39 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.206 39 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.206 39 G C -1.017 174.035 174.900 0.254 0.000 1.202 39 G CA -0.522 44.674 45.100 0.160 0.000 1.061 39 G HN 0.414 nan 8.290 nan 0.000 0.563 40 V N 1.555 121.585 119.914 0.194 0.000 2.439 40 V HA 0.618 4.738 4.120 -0.000 0.000 0.282 40 V C 0.324 176.466 176.094 0.080 0.000 1.039 40 V CA 0.313 62.705 62.300 0.153 0.000 0.913 40 V CB 1.406 33.311 31.823 0.136 0.000 0.983 40 V HN 0.881 nan 8.190 nan 0.000 0.460 41 E N 4.259 124.478 120.200 0.032 0.000 2.191 41 E HA 0.518 4.868 4.350 -0.000 0.000 0.263 41 E C -1.527 175.017 176.600 -0.094 0.000 0.881 41 E CA -0.599 55.800 56.400 -0.000 0.000 0.757 41 E CB 1.992 31.748 29.700 0.093 0.000 1.147 41 E HN 0.446 nan 8.360 nan 0.000 0.414 42 V N 6.662 126.526 119.914 -0.084 0.000 2.461 42 V HA 0.110 4.230 4.120 -0.000 0.000 0.275 42 V C 0.912 176.936 176.094 -0.116 0.000 1.047 42 V CA -0.011 62.225 62.300 -0.108 0.000 0.955 42 V CB 0.995 32.769 31.823 -0.082 0.000 0.988 42 V HN 0.818 nan 8.190 nan 0.000 0.471 43 L N 4.918 126.044 121.223 -0.161 0.000 2.445 43 L HA 0.328 4.668 4.340 -0.000 0.000 0.207 43 L C 0.049 176.859 176.870 -0.101 0.000 1.053 43 L CA 0.494 55.232 54.840 -0.171 0.000 0.841 43 L CB 0.226 42.083 42.059 -0.337 0.000 1.074 43 L HN 0.419 nan 8.230 nan 0.000 0.479 44 V N 0.537 120.403 119.914 -0.080 0.000 2.577 44 V HA 0.437 4.557 4.120 -0.000 0.000 0.303 44 V C -1.159 174.908 176.094 -0.046 0.000 1.042 44 V CA -0.582 61.717 62.300 -0.001 0.000 0.872 44 V CB 1.819 33.724 31.823 0.137 0.000 0.998 44 V HN 0.202 nan 8.190 nan 0.000 0.423 45 N N 3.970 122.670 118.700 0.000 0.000 2.607 45 N HA 0.446 5.186 4.740 -0.000 0.000 0.271 45 N C -1.049 174.496 175.510 0.060 0.000 1.142 45 N CA -0.287 52.763 53.050 0.000 0.000 0.810 45 N CB 1.679 40.149 38.487 -0.028 0.000 1.306 45 N HN 0.975 nan 8.380 nan 0.000 0.536 46 E N 1.230 121.505 120.200 0.125 0.000 2.423 46 E HA 0.603 4.953 4.350 -0.000 0.000 0.280 46 E C -3.050 173.667 176.600 0.194 0.000 1.030 46 E CA -1.928 54.553 56.400 0.136 0.000 0.812 46 E CB 1.413 31.189 29.700 0.127 0.000 1.313 46 E HN 0.121 nan 8.360 nan 0.000 0.456 47 P HA 0.154 nan 4.420 nan 0.000 0.274 47 P C -1.426 176.000 177.300 0.210 0.000 1.231 47 P CA -0.210 62.978 63.100 0.146 0.000 0.790 47 P CB 0.079 31.817 31.700 0.063 0.000 0.951 48 Y N -2.613 117.760 120.300 0.121 0.000 2.524 48 Y HA 0.775 5.325 4.550 -0.000 0.000 0.347 48 Y C -0.966 175.003 175.900 0.115 0.000 1.005 48 Y CA -1.405 56.767 58.100 0.119 0.000 1.025 48 Y CB 0.718 39.285 38.460 0.179 0.000 1.275 48 Y HN 0.410 nan 8.280 nan 0.000 0.460 49 E N 0.905 121.155 120.200 0.083 0.000 2.218 49 E HA 0.583 4.932 4.350 -0.000 0.000 0.263 49 E C -0.219 176.507 176.600 0.209 0.000 0.879 49 E CA -0.361 56.051 56.400 0.020 0.000 0.762 49 E CB 1.158 30.867 29.700 0.015 0.000 1.166 49 E HN 1.133 nan 8.360 nan 0.000 0.415 50 K N 0.179 120.726 120.400 0.245 0.000 2.379 50 K HA 0.534 4.853 4.320 -0.000 0.000 0.194 50 K C 0.951 177.598 176.600 0.078 0.000 1.031 50 K CA 1.782 58.176 56.287 0.179 0.000 1.037 50 K CB -1.039 31.564 32.500 0.170 0.000 0.824 50 K HN 2.273 nan 8.250 nan 0.000 0.516 51 D N -2.347 118.086 120.400 0.054 0.000 3.862 51 D HA 0.451 5.091 4.640 -0.000 0.000 0.224 51 D C 1.216 177.526 176.300 0.017 0.000 1.152 51 D CA 1.081 55.096 54.000 0.025 0.000 0.894 51 D CB -2.033 38.779 40.800 0.020 0.000 0.624 51 D HN 1.697 nan 8.370 nan 0.000 0.287 52 G N 0.363 109.169 108.800 0.010 0.000 2.218 52 G HA2 0.004 3.964 3.960 -0.000 0.000 0.216 52 G HA3 0.004 3.964 3.960 -0.000 0.000 0.216 52 G C 0.224 175.131 174.900 0.011 0.000 0.994 52 G CA 0.796 45.900 45.100 0.008 0.000 0.637 52 G HN 1.396 nan 8.290 nan 0.000 0.505 53 E N 0.425 120.634 120.200 0.015 0.000 2.274 53 E HA 0.459 4.809 4.350 -0.000 0.000 0.269 53 E C -0.709 175.826 176.600 -0.108 0.000 0.891 53 E CA -0.603 55.802 56.400 0.010 0.000 0.784 53 E CB 1.251 31.012 29.700 0.102 0.000 1.225 53 E HN 0.231 nan 8.360 nan 0.000 0.412 54 K N 1.353 121.658 120.400 -0.159 0.000 2.156 54 K HA 0.790 5.110 4.320 -0.000 0.000 0.254 54 K C -0.175 176.184 176.600 -0.400 0.000 0.950 54 K CA -0.640 55.466 56.287 -0.303 0.000 0.849 54 K CB 2.044 34.458 32.500 -0.143 0.000 1.100 54 K HN 0.616 nan 8.250 nan 0.000 0.434 55 G N 0.768 109.182 108.800 -0.644 0.000 2.427 55 G HA2 0.160 4.120 3.960 -0.000 0.000 0.306 55 G HA3 0.160 4.120 3.960 -0.000 0.000 0.306 55 G C -1.946 172.917 174.900 -0.062 0.000 1.280 55 G CA -0.533 44.392 45.100 -0.292 0.000 0.837 55 G HN 0.398 nan 8.290 nan 0.000 0.482 56 Q N -1.060 118.885 119.800 0.241 0.000 2.226 56 Q HA 0.712 5.052 4.340 -0.000 0.000 0.256 56 Q C -1.648 174.634 176.000 0.471 0.000 0.962 56 Q CA -0.756 55.233 55.803 0.310 0.000 0.887 56 Q CB 1.577 30.412 28.738 0.160 0.000 1.282 56 Q HN 0.664 nan 8.270 nan 0.000 0.449 57 Y N 1.186 121.593 120.300 0.179 0.000 2.406 57 Y HA 0.682 5.232 4.550 -0.000 0.000 0.340 57 Y C -1.399 174.418 175.900 -0.139 0.000 0.975 57 Y CA -0.461 57.578 58.100 -0.101 0.000 1.056 57 Y CB 1.715 40.063 38.460 -0.187 0.000 1.210 57 Y HN 0.683 nan 8.280 nan 0.000 0.448 58 T N 2.594 116.531 114.554 -1.030 0.000 2.900 58 T HA 0.379 4.729 4.350 -0.000 0.000 0.295 58 T C -1.711 172.400 174.700 -0.983 0.000 1.044 58 T CA -0.769 60.891 62.100 -0.734 0.000 0.995 58 T CB 1.615 70.259 68.868 -0.374 0.000 1.072 58 T HN 0.873 nan 8.240 nan 0.000 0.473 59 H N 1.070 119.745 119.070 -0.658 0.000 2.924 59 H HA 0.543 5.099 4.556 -0.000 0.000 0.333 59 H C -0.898 174.251 175.328 -0.300 0.000 0.979 59 H CA -0.876 54.904 56.048 -0.446 0.000 1.326 59 H CB 0.834 30.448 29.762 -0.247 0.000 1.600 59 H HN 0.673 nan 8.280 nan 0.000 0.520 60 K N 5.146 125.545 120.400 -0.001 0.000 2.378 60 K HA 0.552 4.872 4.320 -0.000 0.000 0.244 60 K C -1.020 175.382 176.600 -0.330 0.000 1.039 60 K CA -1.078 55.082 56.287 -0.213 0.000 0.863 60 K CB 2.472 34.766 32.500 -0.343 0.000 1.326 60 K HN 0.313 nan 8.250 nan 0.000 0.460 61 I N 1.596 121.886 120.570 -0.468 0.000 2.498 61 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 61 I C -1.158 174.601 176.117 -0.598 0.000 1.032 61 I CA -0.877 60.057 61.300 -0.610 0.000 1.073 61 I CB 1.345 38.981 38.000 -0.606 0.000 1.251 61 I HN 0.525 nan 8.210 nan 0.000 0.426 62 Y N 4.192 124.315 120.300 -0.295 0.000 2.341 62 Y HA 0.336 4.886 4.550 -0.000 0.000 0.340 62 Y C 0.387 176.114 175.900 -0.288 0.000 0.997 62 Y CA -0.701 57.286 58.100 -0.187 0.000 1.149 62 Y CB 0.891 39.302 38.460 -0.081 0.000 1.171 62 Y HN 0.423 nan 8.280 nan 0.000 0.494 63 H N 5.488 124.631 119.070 0.121 0.000 2.519 63 H HA 0.461 5.017 4.556 -0.000 0.000 0.316 63 H C -0.884 174.471 175.328 0.044 0.000 1.065 63 H CA -0.480 55.600 56.048 0.054 0.000 1.264 63 H CB 1.452 31.226 29.762 0.020 0.000 1.413 63 H HN 0.583 nan 8.280 nan 0.000 0.465 64 L N 2.592 123.886 121.223 0.118 0.000 2.410 64 L HA 0.257 4.597 4.340 -0.000 0.000 0.270 64 L C 0.441 177.326 176.870 0.025 0.000 0.983 64 L CA -0.203 54.668 54.840 0.052 0.000 0.822 64 L CB 2.580 44.648 42.059 0.015 0.000 1.285 64 L HN 0.550 nan 8.230 nan 0.000 0.409 65 Q N 0.695 120.499 119.800 0.006 0.000 1.749 65 Q HA 0.076 4.416 4.340 -0.000 0.000 0.148 65 Q C 1.362 177.341 176.000 -0.034 0.000 0.429 65 Q CA 0.677 56.472 55.803 -0.013 0.000 0.698 65 Q CB 0.497 29.234 28.738 -0.001 0.000 0.863 65 Q HN 0.640 nan 8.270 nan 0.000 0.272 66 S N -0.448 115.238 115.700 -0.023 0.000 2.558 66 S HA 0.147 4.617 4.470 -0.000 0.000 0.217 66 S C 1.124 175.706 174.600 -0.030 0.000 0.975 66 S CA 0.274 58.456 58.200 -0.030 0.000 0.912 66 S CB 0.063 63.252 63.200 -0.018 0.000 0.776 66 S HN 0.294 nan 8.310 nan 0.000 0.526 67 K N 1.241 121.627 120.400 -0.023 0.000 2.487 67 K HA 0.165 4.485 4.320 -0.000 0.000 0.192 67 K C 0.207 176.794 176.600 -0.021 0.000 1.027 67 K CA 0.276 56.552 56.287 -0.017 0.000 1.054 67 K CB 0.451 32.945 32.500 -0.011 0.000 0.824 67 K HN 0.539 nan 8.250 nan 0.000 0.510 68 V N -1.590 118.290 119.914 -0.056 0.000 2.864 68 V HA 0.501 4.621 4.120 -0.000 0.000 0.314 68 V C -2.816 173.157 176.094 -0.201 0.000 1.073 68 V CA -3.286 58.953 62.300 -0.100 0.000 0.956 68 V CB 1.542 33.281 31.823 -0.140 0.000 1.023 68 V HN -0.174 nan 8.190 nan 0.000 0.435 69 P HA 0.169 nan 4.420 nan 0.000 0.269 69 P C 1.067 178.127 177.300 -0.399 0.000 1.217 69 P CA 0.203 63.087 63.100 -0.360 0.000 0.783 69 P CB 0.339 31.719 31.700 -0.534 0.000 0.898 70 T N 1.148 115.593 114.554 -0.182 0.000 2.699 70 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 70 T C 1.343 175.953 174.700 -0.149 0.000 1.036 70 T CA 2.006 64.036 62.100 -0.117 0.000 1.147 70 T CB -0.957 67.899 68.868 -0.021 0.000 0.862 70 T HN 0.587 nan 8.240 nan 0.000 0.446 71 F N 0.472 120.304 119.950 -0.197 0.000 2.365 71 F HA 0.106 4.632 4.527 -0.000 0.000 0.300 71 F C 1.961 177.591 175.800 -0.284 0.000 1.090 71 F CA 0.119 57.987 58.000 -0.221 0.000 1.408 71 F CB -0.919 37.941 39.000 -0.233 0.000 1.060 71 F HN -0.061 nan 8.300 nan 0.000 0.534 72 V N 0.505 119.815 119.914 -1.007 0.000 2.379 72 V HA -0.028 4.092 4.120 -0.000 0.000 0.243 72 V C 1.949 177.798 176.094 -0.408 0.000 1.035 72 V CA 0.734 62.564 62.300 -0.782 0.000 1.035 72 V CB -0.556 30.711 31.823 -0.927 0.000 0.673 72 V HN 0.171 nan 8.190 nan 0.000 0.457 76 A N -0.426 122.402 122.820 0.014 0.000 2.393 76 A HA 0.785 5.105 4.320 -0.000 0.000 0.306 76 A C -1.839 175.742 177.584 -0.005 0.000 1.050 76 A CA -0.843 51.199 52.037 0.009 0.000 0.724 76 A CB 1.353 20.346 19.000 -0.013 0.000 1.248 76 A HN -0.023 nan 8.150 nan 0.000 0.424 77 P HA -0.137 nan 4.420 nan 0.000 0.216 77 P C 1.629 178.921 177.300 -0.015 0.000 1.154 77 P CA 2.449 65.544 63.100 -0.010 0.000 0.865 77 P CB 0.278 31.965 31.700 -0.022 0.000 0.789 78 E N -0.789 119.398 120.200 -0.021 0.000 2.409 78 E HA 0.093 4.442 4.350 -0.000 0.000 0.198 78 E C 1.510 178.102 176.600 -0.014 0.000 1.024 78 E CA 0.963 57.354 56.400 -0.015 0.000 0.861 78 E CB -1.700 27.993 29.700 -0.011 0.000 0.788 78 E HN 0.344 nan 8.360 nan 0.000 0.521 79 G N -1.531 107.257 108.800 -0.019 0.000 2.198 79 G HA2 0.170 4.130 3.960 -0.000 0.000 0.260 79 G HA3 0.170 4.130 3.960 -0.000 0.000 0.260 79 G C 0.368 175.251 174.900 -0.029 0.000 1.025 79 G CA 0.781 45.865 45.100 -0.028 0.000 0.769 79 G HN 1.750 nan 8.290 nan 0.000 0.507 80 A N -1.118 121.691 122.820 -0.018 0.000 2.604 80 A HA 0.878 5.198 4.320 -0.000 0.000 0.295 80 A C -0.772 176.818 177.584 0.010 0.000 1.067 80 A CA -0.607 51.428 52.037 -0.003 0.000 0.683 80 A CB 1.345 20.355 19.000 0.017 0.000 1.281 80 A HN 1.001 nan 8.150 nan 0.000 0.407 81 L N 1.132 122.366 121.223 0.019 0.000 2.388 81 L HA 0.596 4.936 4.340 -0.000 0.000 0.264 81 L C -0.853 176.041 176.870 0.039 0.000 0.998 81 L CA -0.984 53.872 54.840 0.026 0.000 0.817 81 L CB 2.435 44.488 42.059 -0.010 0.000 1.338 81 L HN 0.624 nan 8.230 nan 0.000 0.414 82 N N 2.493 121.216 118.700 0.037 0.000 2.372 82 N HA 0.675 5.415 4.740 -0.000 0.000 0.285 82 N C -1.177 174.356 175.510 0.038 0.000 1.008 82 N CA -0.381 52.643 53.050 -0.043 0.000 0.880 82 N CB 2.046 40.509 38.487 -0.039 0.000 1.239 82 N HN 0.543 nan 8.380 nan 0.000 0.484 83 I N -1.695 118.894 120.570 0.033 0.000 2.465 83 I HA 0.483 4.653 4.170 -0.000 0.000 0.291 83 I C -0.407 175.764 176.117 0.089 0.000 1.014 83 I CA -0.772 60.636 61.300 0.179 0.000 1.093 83 I CB 1.762 39.931 38.000 0.282 0.000 1.267 83 I HN 0.253 nan 8.210 nan 0.000 0.431 84 H N 4.632 123.752 119.070 0.084 0.000 2.580 84 H HA 0.294 4.850 4.556 -0.000 0.000 0.322 84 H C -0.923 174.377 175.328 -0.047 0.000 1.082 84 H CA -0.147 55.906 56.048 0.008 0.000 1.383 84 H CB 1.873 31.659 29.762 0.040 0.000 1.450 84 H HN 0.676 nan 8.280 nan 0.000 0.505 85 E N 3.884 124.034 120.200 -0.083 0.000 2.155 85 E HA 0.214 4.564 4.350 -0.000 0.000 0.264 85 E C -1.093 175.349 176.600 -0.263 0.000 0.886 85 E CA -0.747 55.581 56.400 -0.119 0.000 0.752 85 E CB 0.742 30.362 29.700 -0.133 0.000 1.133 85 E HN 0.508 nan 8.360 nan 0.000 0.414 86 K N 2.311 122.541 120.400 -0.284 0.000 2.274 86 K HA 0.609 4.929 4.320 -0.000 0.000 0.262 86 K C -1.181 175.141 176.600 -0.462 0.000 0.961 86 K CA -0.581 55.388 56.287 -0.529 0.000 0.833 86 K CB 2.019 34.243 32.500 -0.459 0.000 1.102 86 K HN 0.434 nan 8.250 nan 0.000 0.436 87 A N 3.402 125.824 122.820 -0.663 0.000 2.356 87 A HA 0.518 4.838 4.320 -0.000 0.000 0.310 87 A C -1.519 175.808 177.584 -0.428 0.000 1.075 87 A CA -0.710 51.124 52.037 -0.338 0.000 0.746 87 A CB 0.845 19.721 19.000 -0.206 0.000 1.221 87 A HN 0.726 nan 8.150 nan 0.000 0.443 88 W N 3.167 124.448 121.300 -0.032 0.000 2.282 88 W HA 0.225 4.884 4.660 -0.000 0.000 0.322 88 W C -0.115 176.503 176.519 0.165 0.000 1.011 88 W CA -0.826 56.525 57.345 0.009 0.000 1.392 88 W CB 1.253 30.619 29.460 -0.156 0.000 1.215 88 W HN 0.742 nan 8.180 nan 0.000 0.394 89 N N 2.775 121.704 118.700 0.382 0.000 2.500 89 N HA 0.316 5.056 4.740 -0.000 0.000 0.236 89 N C -0.451 175.280 175.510 0.369 0.000 1.022 89 N CA 0.023 53.257 53.050 0.306 0.000 0.935 89 N CB 1.159 39.770 38.487 0.208 0.000 1.147 89 N HN 0.318 nan 8.380 nan 0.000 0.512 90 A N 4.773 127.798 122.820 0.341 0.000 3.232 90 A HA 0.132 4.452 4.320 -0.000 0.000 0.312 90 A C -0.317 177.402 177.584 0.224 0.000 1.185 90 A CA -0.672 51.529 52.037 0.272 0.000 1.011 90 A CB -0.667 18.497 19.000 0.273 0.000 1.096 90 A HN 0.725 nan 8.150 nan 0.000 0.543 91 Y N 2.278 122.648 120.300 0.118 0.000 2.904 91 Y HA 0.096 4.646 4.550 -0.000 0.000 0.336 91 Y C -1.036 174.936 175.900 0.121 0.000 1.263 91 Y CA -0.302 57.852 58.100 0.089 0.000 1.547 91 Y CB 0.838 39.319 38.460 0.036 0.000 1.272 91 Y HN 0.479 nan 8.280 nan 0.000 0.596 92 P HA -0.008 nan 4.420 nan 0.000 0.255 92 P C -1.386 175.801 177.300 -0.188 0.000 1.357 92 P CA 0.681 63.411 63.100 -0.618 0.000 0.839 92 P CB -0.346 31.260 31.700 -0.156 0.000 1.356 93 Y N 0.218 120.314 120.300 -0.341 0.000 2.361 93 Y HA 0.512 5.062 4.550 -0.000 0.000 0.337 93 Y C -1.040 174.716 175.900 -0.240 0.000 0.965 93 Y CA -1.043 56.687 58.100 -0.617 0.000 1.091 93 Y CB 1.167 38.870 38.460 -1.262 0.000 1.182 93 Y HN -0.067 nan 8.280 nan 0.000 0.450 94 C N 7.640 126.479 119.300 -0.768 0.000 2.561 94 C HA 0.785 5.245 4.460 -0.000 0.000 0.319 94 C C -1.127 173.506 174.990 -0.595 0.000 1.198 94 C CA -0.611 58.177 59.018 -0.383 0.000 1.665 94 C CB 1.191 28.904 27.740 -0.046 0.000 2.258 94 C HN 1.041 nan 8.230 nan 0.000 0.493 95 R N 3.299 123.717 120.500 -0.137 0.000 2.502 95 R HA 0.604 4.943 4.340 -0.000 0.000 0.300 95 R C -1.415 174.986 176.300 0.168 0.000 0.984 95 R CA -0.035 56.065 56.100 -0.001 0.000 0.882 95 R CB 1.747 32.129 30.300 0.138 0.000 1.180 95 R HN 0.845 nan 8.270 nan 0.000 0.444 96 T N 3.226 117.840 114.554 0.100 0.000 2.861 96 T HA 0.430 4.780 4.350 -0.000 0.000 0.287 96 T C -1.069 173.691 174.700 0.099 0.000 1.003 96 T CA -0.528 61.629 62.100 0.095 0.000 0.977 96 T CB 1.871 70.765 68.868 0.043 0.000 0.996 96 T HN 0.264 nan 8.240 nan 0.000 0.448 97 V N 4.296 124.273 119.914 0.105 0.000 2.483 97 V HA 0.525 4.645 4.120 -0.000 0.000 0.297 97 V C -0.624 175.493 176.094 0.039 0.000 1.027 97 V CA -0.774 61.575 62.300 0.081 0.000 0.855 97 V CB 1.481 33.396 31.823 0.153 0.000 0.995 97 V HN 0.793 nan 8.190 nan 0.000 0.424 98 I N 4.904 125.478 120.570 0.008 0.000 2.378 98 I HA 0.727 4.897 4.170 -0.000 0.000 0.291 98 I C 0.270 176.395 176.117 0.012 0.000 0.992 98 I CA -0.035 61.295 61.300 0.049 0.000 1.154 98 I CB 2.175 40.234 38.000 0.098 0.000 1.315 98 I HN 0.792 nan 8.210 nan 0.000 0.448 99 T N 1.563 116.235 114.554 0.196 0.000 2.864 99 T HA 0.461 4.810 4.350 -0.000 0.000 0.299 99 T C -1.061 173.914 174.700 0.457 0.000 1.166 99 T CA -0.951 61.317 62.100 0.281 0.000 1.007 99 T CB 2.119 71.069 68.868 0.135 0.000 1.219 99 T HN 0.482 nan 8.240 nan 0.000 0.506 100 N N 0.413 119.410 118.700 0.495 0.000 2.399 100 N HA 0.187 4.926 4.740 -0.000 0.000 0.284 100 N C 0.717 176.350 175.510 0.205 0.000 1.025 100 N CA -0.395 52.851 53.050 0.327 0.000 0.885 100 N CB 2.489 41.112 38.487 0.227 0.000 1.339 100 N HN 1.027 nan 8.380 nan 0.000 0.487 101 E N 3.597 123.896 120.200 0.165 0.000 2.055 101 E HA -0.282 4.068 4.350 -0.000 0.000 0.209 101 E C 0.227 176.900 176.600 0.122 0.000 1.036 101 E CA 1.385 57.844 56.400 0.099 0.000 0.849 101 E CB -0.320 29.443 29.700 0.104 0.000 0.767 101 E HN 0.599 nan 8.360 nan 0.000 0.461 105 E N 1.348 121.536 120.200 -0.019 0.000 2.476 105 E HA 0.118 4.468 4.350 -0.000 0.000 0.196 105 E C -0.121 176.484 176.600 0.008 0.000 1.029 105 E CA 0.155 56.556 56.400 0.002 0.000 0.896 105 E CB 0.517 30.213 29.700 -0.006 0.000 1.012 105 E HN 0.484 nan 8.360 nan 0.000 0.475 106 D N 0.083 120.481 120.400 -0.004 0.000 2.355 106 D HA -0.034 4.606 4.640 -0.000 0.000 0.218 106 D C -0.212 176.148 176.300 0.100 0.000 1.004 106 D CA 0.475 54.475 54.000 -0.001 0.000 0.880 106 D CB 0.158 40.905 40.800 -0.088 0.000 0.911 106 D HN 0.103 nan 8.370 nan 0.000 0.528 107 F N 1.320 121.273 119.950 0.005 0.000 2.518 107 F HA 0.492 5.019 4.527 -0.000 0.000 0.323 107 F C -1.744 174.129 175.800 0.121 0.000 1.129 107 F CA -1.325 56.748 58.000 0.121 0.000 0.920 107 F CB 1.573 40.697 39.000 0.207 0.000 1.160 107 F HN -0.311 nan 8.300 nan 0.000 0.440 108 L N 7.837 128.721 121.223 -0.565 0.000 2.516 108 L HA 0.588 4.928 4.340 -0.000 0.000 0.267 108 L C -1.735 174.805 176.870 -0.550 0.000 0.957 108 L CA -0.689 53.829 54.840 -0.536 0.000 0.860 108 L CB 1.839 43.790 42.059 -0.179 0.000 1.265 108 L HN 0.592 nan 8.230 nan 0.000 0.403 109 I N 4.521 124.764 120.570 -0.545 0.000 2.382 109 I HA 0.446 4.616 4.170 -0.000 0.000 0.285 109 I C -0.429 175.616 176.117 -0.120 0.000 1.007 109 I CA -0.666 60.478 61.300 -0.258 0.000 1.142 109 I CB 1.535 39.430 38.000 -0.175 0.000 1.289 109 I HN 0.577 nan 8.210 nan 0.000 0.453 110 K N 7.295 127.661 120.400 -0.057 0.000 2.292 110 K HA 0.719 5.039 4.320 -0.000 0.000 0.257 110 K C -1.491 175.132 176.600 0.038 0.000 0.940 110 K CA -0.469 55.819 56.287 0.001 0.000 0.811 110 K CB 1.587 34.092 32.500 0.008 0.000 1.120 110 K HN 0.524 nan 8.250 nan 0.000 0.428 111 I N 3.144 123.745 120.570 0.051 0.000 2.389 111 I HA 0.288 4.458 4.170 -0.000 0.000 0.288 111 I C -0.806 175.306 176.117 -0.009 0.000 0.999 111 I CA -0.388 60.948 61.300 0.060 0.000 1.129 111 I CB 2.011 40.078 38.000 0.111 0.000 1.288 111 I HN 0.605 nan 8.210 nan 0.000 0.444 112 E N 4.284 124.460 120.200 -0.041 0.000 2.191 112 E HA 0.593 4.943 4.350 -0.000 0.000 0.263 112 E C -1.156 175.426 176.600 -0.030 0.000 0.881 112 E CA -0.592 55.750 56.400 -0.097 0.000 0.757 112 E CB 1.895 31.596 29.700 0.001 0.000 1.147 112 E HN 0.506 nan 8.360 nan 0.000 0.414 113 T N 2.100 116.497 114.554 -0.261 0.000 2.861 113 T HA 0.393 4.743 4.350 -0.000 0.000 0.287 113 T C -1.161 173.291 174.700 -0.412 0.000 1.003 113 T CA -0.683 61.282 62.100 -0.225 0.000 0.977 113 T CB 0.751 69.408 68.868 -0.351 0.000 0.996 113 T HN 0.337 nan 8.240 nan 0.000 0.448 114 W N 2.169 123.331 121.300 -0.229 0.000 2.471 114 W HA 0.428 5.088 4.660 -0.000 0.000 0.318 114 W C -0.320 176.054 176.519 -0.241 0.000 1.034 114 W CA -0.725 56.492 57.345 -0.212 0.000 1.224 114 W CB 0.980 30.257 29.460 -0.305 0.000 1.335 114 W HN 0.706 nan 8.180 nan 0.000 0.452 115 H N 2.847 121.988 119.070 0.118 0.000 2.552 115 H HA 0.397 4.952 4.556 -0.000 0.000 0.311 115 H C -0.208 175.185 175.328 0.107 0.000 1.071 115 H CA -0.504 55.565 56.048 0.035 0.000 1.307 115 H CB 0.877 30.520 29.762 -0.197 0.000 1.416 115 H HN 0.050 nan 8.280 nan 0.000 0.464 116 K N 3.778 124.341 120.400 0.272 0.000 2.371 116 K HA 0.250 4.570 4.320 -0.000 0.000 0.251 116 K C -2.527 174.183 176.600 0.184 0.000 0.934 116 K CA -2.096 54.307 56.287 0.193 0.000 0.798 116 K CB 2.287 34.858 32.500 0.118 0.000 1.204 116 K HN 0.320 nan 8.250 nan 0.000 0.427 117 P HA -0.048 nan 4.420 nan 0.000 0.286 117 P C -1.100 176.227 177.300 0.046 0.000 1.577 117 P CA 0.520 63.646 63.100 0.042 0.000 0.805 117 P CB -0.205 31.488 31.700 -0.011 0.000 1.706 118 D N -1.403 119.111 120.400 0.191 0.000 2.837 118 D HA 0.175 4.815 4.640 -0.000 0.000 0.294 118 D C -0.010 176.501 176.300 0.351 0.000 1.158 118 D CA -0.842 53.336 54.000 0.296 0.000 1.073 118 D CB 0.454 41.391 40.800 0.229 0.000 1.419 118 D HN -0.147 nan 8.370 nan 0.000 0.584 119 L N 0.051 121.430 121.223 0.260 0.000 3.036 119 L HA 0.433 4.772 4.340 -0.000 0.000 0.237 119 L C 1.125 178.045 176.870 0.084 0.000 1.319 119 L CA -0.042 54.862 54.840 0.107 0.000 1.112 119 L CB -0.265 41.779 42.059 -0.025 0.000 1.480 119 L HN 0.860 nan 8.230 nan 0.000 0.506 120 G N 0.232 109.070 108.800 0.063 0.000 2.187 120 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.261 120 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.261 120 G C 0.925 175.951 174.900 0.209 0.000 1.000 120 G CA 0.880 45.955 45.100 -0.042 0.000 0.718 120 G HN 0.507 nan 8.290 nan 0.000 0.519 121 T N -2.093 112.599 114.554 0.230 0.000 3.072 121 T HA 0.164 4.514 4.350 -0.000 0.000 0.266 121 T C 1.010 175.844 174.700 0.223 0.000 1.127 121 T CA 1.255 63.474 62.100 0.198 0.000 1.107 121 T CB 0.061 69.005 68.868 0.126 0.000 0.910 121 T HN 0.638 nan 8.240 nan 0.000 0.513 122 Q N 2.155 122.150 119.800 0.325 0.000 2.337 122 Q HA 0.264 4.604 4.340 -0.000 0.000 0.255 122 Q C -0.524 175.580 176.000 0.174 0.000 0.997 122 Q CA -0.511 55.381 55.803 0.149 0.000 0.925 122 Q CB 0.733 29.421 28.738 -0.083 0.000 1.212 122 Q HN 0.299 nan 8.270 nan 0.000 0.436 123 E N 2.331 122.589 120.200 0.098 0.000 2.373 123 E HA -0.045 4.304 4.350 -0.000 0.000 0.267 123 E C 0.323 176.748 176.600 -0.291 0.000 1.032 123 E CA -0.067 56.383 56.400 0.083 0.000 0.889 123 E CB 0.349 30.140 29.700 0.152 0.000 0.984 123 E HN 0.536 nan 8.360 nan 0.000 0.425 124 N N 1.435 119.685 118.700 -0.749 0.000 2.727 124 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 124 N C 0.590 175.766 175.510 -0.556 0.000 1.048 124 N CA 0.820 53.145 53.050 -1.208 0.000 0.714 124 N CB -1.200 36.372 38.487 -1.525 0.000 0.959 124 N HN 0.318 nan 8.380 nan 0.000 0.544 125 V N -3.139 116.536 119.914 -0.398 0.000 2.794 125 V HA -0.194 3.926 4.120 -0.000 0.000 0.260 125 V C 1.649 177.500 176.094 -0.404 0.000 1.103 125 V CA 2.097 64.101 62.300 -0.494 0.000 1.125 125 V CB -0.678 30.714 31.823 -0.718 0.000 0.702 125 V HN 0.477 nan 8.190 nan 0.000 0.494 126 H N 0.082 119.057 119.070 -0.158 0.000 2.529 126 H HA 0.333 4.889 4.556 -0.000 0.000 0.277 126 H C 0.686 176.001 175.328 -0.022 0.000 1.004 126 H CA -0.347 55.746 56.048 0.075 0.000 1.167 126 H CB -0.008 29.860 29.762 0.177 0.000 1.445 126 H HN 0.396 nan 8.280 nan 0.000 0.554 127 K N 0.694 121.033 120.400 -0.101 0.000 3.156 127 K HA -0.191 4.129 4.320 -0.000 0.000 0.266 127 K C -0.560 176.016 176.600 -0.040 0.000 0.966 127 K CA 0.107 56.318 56.287 -0.126 0.000 0.719 127 K CB -1.380 31.055 32.500 -0.110 0.000 1.333 127 K HN 0.408 nan 8.250 nan 0.000 0.468 128 L N 1.293 122.498 121.223 -0.030 0.000 2.452 128 L HA 0.061 4.401 4.340 -0.000 0.000 0.267 128 L C 1.493 178.392 176.870 0.047 0.000 1.188 128 L CA 0.674 55.558 54.840 0.073 0.000 0.821 128 L CB 0.246 42.431 42.059 0.209 0.000 1.102 128 L HN 0.519 nan 8.230 nan 0.000 0.470 129 E N 3.578 123.824 120.200 0.077 0.000 2.481 129 E HA -0.002 4.348 4.350 -0.000 0.000 0.263 129 E C -2.082 174.580 176.600 0.103 0.000 0.992 129 E CA -0.889 55.551 56.400 0.067 0.000 0.938 129 E CB -0.499 29.242 29.700 0.068 0.000 0.933 129 E HN 0.520 nan 8.360 nan 0.000 0.453 130 P HA 0.017 nan 4.420 nan 0.000 0.220 130 P C 1.495 178.855 177.300 0.101 0.000 1.152 130 P CA 1.635 64.798 63.100 0.106 0.000 0.812 130 P CB 0.376 32.109 31.700 0.054 0.000 0.792 131 E N 0.435 120.671 120.200 0.059 0.000 2.072 131 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 131 E C 2.151 178.758 176.600 0.012 0.000 0.985 131 E CA 1.424 57.833 56.400 0.014 0.000 0.801 131 E CB -1.611 28.103 29.700 0.023 0.000 0.750 131 E HN 0.236 nan 8.360 nan 0.000 0.452 132 A N 0.096 122.972 122.820 0.093 0.000 1.883 132 A HA -0.165 4.154 4.320 -0.000 0.000 0.217 132 A C 2.226 179.892 177.584 0.135 0.000 1.186 132 A CA 1.694 53.809 52.037 0.130 0.000 0.624 132 A CB -1.117 17.968 19.000 0.142 0.000 0.822 132 A HN 0.794 nan 8.150 nan 0.000 0.444 133 W N 0.912 122.201 121.300 -0.019 0.000 2.305 133 W HA -0.348 4.312 4.660 -0.000 0.000 0.308 133 W C 2.427 178.903 176.519 -0.072 0.000 1.226 133 W CA 3.035 60.364 57.345 -0.027 0.000 1.253 133 W CB -0.060 29.388 29.460 -0.020 0.000 1.146 133 W HN 0.415 nan 8.180 nan 0.000 0.507 134 K N -0.080 120.230 120.400 -0.151 0.000 2.360 134 K HA -0.199 4.121 4.320 -0.000 0.000 0.201 134 K C 1.218 177.523 176.600 -0.491 0.000 1.046 134 K CA 1.741 57.808 56.287 -0.367 0.000 0.945 134 K CB -1.196 31.118 32.500 -0.309 0.000 0.750 134 K HN 0.471 nan 8.250 nan 0.000 0.464 135 H N -0.876 118.081 119.070 -0.188 0.000 2.505 135 H HA 0.264 4.820 4.556 -0.000 0.000 0.289 135 H C -0.585 174.587 175.328 -0.261 0.000 1.052 135 H CA -0.351 55.589 56.048 -0.181 0.000 1.156 135 H CB -0.061 29.644 29.762 -0.095 0.000 1.507 135 H HN 0.123 nan 8.280 nan 0.000 0.548 136 V N 1.721 121.416 119.914 -0.366 0.000 2.383 136 V HA 0.061 4.180 4.120 -0.000 0.000 0.275 136 V C 0.668 176.485 176.094 -0.461 0.000 1.036 136 V CA -0.658 61.382 62.300 -0.433 0.000 0.889 136 V CB 2.238 33.675 31.823 -0.643 0.000 0.985 136 V HN 0.273 nan 8.190 nan 0.000 0.459 137 E N 3.500 123.495 120.200 -0.342 0.000 2.259 137 E HA 0.505 4.855 4.350 -0.000 0.000 0.281 137 E C -0.228 176.167 176.600 -0.342 0.000 1.037 137 E CA -0.467 55.749 56.400 -0.307 0.000 0.854 137 E CB 1.163 30.710 29.700 -0.255 0.000 1.051 137 E HN 0.812 nan 8.360 nan 0.000 0.409 138 A N 4.677 127.334 122.820 -0.272 0.000 2.260 138 A HA 0.392 4.712 4.320 -0.000 0.000 0.312 138 A C -0.708 176.749 177.584 -0.212 0.000 1.321 138 A CA -0.592 51.298 52.037 -0.243 0.000 0.928 138 A CB 0.735 19.656 19.000 -0.132 0.000 1.158 138 A HN 0.396 nan 8.150 nan 0.000 0.542 139 V N 3.867 123.603 119.914 -0.297 0.000 2.384 139 V HA 0.256 4.375 4.120 -0.000 0.000 0.287 139 V C -0.988 175.046 176.094 -0.100 0.000 1.020 139 V CA -0.398 61.824 62.300 -0.130 0.000 0.850 139 V CB 0.862 32.632 31.823 -0.088 0.000 0.987 139 V HN 0.766 nan 8.190 nan 0.000 0.436 140 Y N 4.865 125.200 120.300 0.058 0.000 2.350 140 Y HA 0.506 5.056 4.550 -0.000 0.000 0.340 140 Y C 0.385 176.351 175.900 0.110 0.000 1.006 140 Y CA -0.233 57.906 58.100 0.065 0.000 1.166 140 Y CB 1.115 39.590 38.460 0.025 0.000 1.168 140 Y HN 0.460 nan 8.280 nan 0.000 0.502 141 I N 4.127 124.844 120.570 0.245 0.000 2.312 141 I HA 0.117 4.286 4.170 -0.000 0.000 0.290 141 I C -0.495 175.753 176.117 0.217 0.000 1.008 141 I CA -0.429 61.002 61.300 0.219 0.000 1.226 141 I CB 0.864 38.989 38.000 0.208 0.000 1.371 141 I HN 0.563 nan 8.210 nan 0.000 0.468 142 D N 7.526 128.050 120.400 0.208 0.000 2.373 142 D HA 0.191 4.831 4.640 -0.000 0.000 0.227 142 D C 0.982 177.386 176.300 0.173 0.000 1.091 142 D CA -0.494 53.651 54.000 0.243 0.000 0.840 142 D CB 1.280 42.223 40.800 0.238 0.000 1.060 142 D HN 0.562 nan 8.370 nan 0.000 0.502 143 I N 1.217 121.858 120.570 0.118 0.000 3.176 143 I HA 0.033 4.202 4.170 -0.000 0.000 0.275 143 I C 1.417 177.454 176.117 -0.134 0.000 1.298 143 I CA 0.515 61.801 61.300 -0.024 0.000 1.445 143 I CB 0.071 38.020 38.000 -0.086 0.000 1.075 143 I HN 0.224 nan 8.210 nan 0.000 0.482 144 A N 0.645 123.383 122.820 -0.137 0.000 1.956 144 A HA -0.024 4.296 4.320 -0.000 0.000 0.212 144 A C 1.167 178.759 177.584 0.014 0.000 1.188 144 A CA 0.322 52.265 52.037 -0.156 0.000 0.675 144 A CB -0.289 18.559 19.000 -0.254 0.000 0.845 144 A HN 0.491 nan 8.150 nan 0.000 0.455 145 D N 0.265 120.714 120.400 0.082 0.000 2.382 145 D HA 0.045 4.685 4.640 -0.000 0.000 0.259 145 D C 1.095 177.443 176.300 0.079 0.000 1.224 145 D CA -0.027 54.027 54.000 0.089 0.000 0.894 145 D CB 0.841 41.704 40.800 0.106 0.000 1.127 145 D HN 0.307 nan 8.370 nan 0.000 0.487 146 R N 2.554 123.096 120.500 0.070 0.000 2.115 146 R HA -0.127 4.213 4.340 -0.000 0.000 0.226 146 R C 1.965 178.297 176.300 0.053 0.000 1.100 146 R CA 1.664 57.811 56.100 0.077 0.000 0.980 146 R CB -0.365 29.954 30.300 0.032 0.000 0.875 146 R HN 0.389 nan 8.270 nan 0.000 0.445 147 S N -0.401 115.322 115.700 0.038 0.000 2.537 147 S HA -0.138 4.332 4.470 -0.000 0.000 0.240 147 S C 1.416 176.044 174.600 0.047 0.000 0.981 147 S CA 1.013 59.232 58.200 0.032 0.000 0.948 147 S CB -0.154 63.061 63.200 0.025 0.000 0.759 147 S HN 0.605 nan 8.310 nan 0.000 0.531 148 Q N 0.072 119.910 119.800 0.064 0.000 2.282 148 Q HA 0.284 4.624 4.340 -0.000 0.000 0.206 148 Q C -0.520 175.520 176.000 0.068 0.000 0.878 148 Q CA -0.067 55.778 55.803 0.069 0.000 0.944 148 Q CB 0.890 29.680 28.738 0.086 0.000 1.100 148 Q HN 0.434 nan 8.270 nan 0.000 0.509 149 V N 1.847 121.809 119.914 0.079 0.000 2.509 149 V HA 0.091 4.211 4.120 -0.000 0.000 0.284 149 V C 0.400 176.538 176.094 0.072 0.000 1.047 149 V CA -0.574 61.778 62.300 0.087 0.000 0.952 149 V CB 1.400 33.315 31.823 0.153 0.000 0.988 149 V HN 0.275 nan 8.190 nan 0.000 0.469 150 L N 3.859 125.113 121.223 0.053 0.000 2.540 150 L HA 0.026 4.366 4.340 -0.000 0.000 0.276 150 L C 1.705 178.615 176.870 0.067 0.000 1.212 150 L CA 0.794 55.661 54.840 0.045 0.000 0.893 150 L CB 0.967 43.043 42.059 0.028 0.000 1.138 150 L HN 0.904 nan 8.230 nan 0.000 0.491 151 S N 3.189 118.921 115.700 0.053 0.000 2.359 151 S HA -0.233 4.237 4.470 -0.000 0.000 0.224 151 S C 2.180 176.828 174.600 0.079 0.000 1.035 151 S CA 1.839 60.075 58.200 0.061 0.000 1.018 151 S CB -0.171 63.045 63.200 0.026 0.000 0.876 151 S HN 0.804 nan 8.310 nan 0.000 0.448 152 K N 1.198 121.630 120.400 0.054 0.000 2.293 152 K HA -0.199 4.121 4.320 -0.000 0.000 0.204 152 K C 1.493 178.125 176.600 0.053 0.000 1.045 152 K CA 1.996 58.312 56.287 0.048 0.000 0.933 152 K CB -0.928 31.591 32.500 0.032 0.000 0.736 152 K HN 0.373 nan 8.250 nan 0.000 0.463 153 D N -2.242 118.194 120.400 0.060 0.000 2.271 153 D HA 0.102 4.741 4.640 -0.000 0.000 0.206 153 D C 0.343 176.668 176.300 0.042 0.000 0.967 153 D CA -0.131 53.891 54.000 0.037 0.000 0.867 153 D CB -0.238 40.580 40.800 0.029 0.000 0.960 153 D HN 0.589 nan 8.370 nan 0.000 0.509 154 Y N 1.912 122.205 120.300 -0.011 0.000 2.578 154 Y HA 0.070 4.620 4.550 -0.000 0.000 0.339 154 Y C -0.038 175.854 175.900 -0.014 0.000 1.231 154 Y CA 0.304 58.396 58.100 -0.013 0.000 1.461 154 Y CB 0.361 38.818 38.460 -0.006 0.000 1.323 154 Y HN -0.313 nan 8.280 nan 0.000 0.590 155 K N 4.848 124.658 120.400 -0.984 0.000 2.588 155 K HA 0.412 4.732 4.320 -0.000 0.000 0.250 155 K C -0.012 176.131 176.600 -0.761 0.000 0.972 155 K CA -0.114 55.826 56.287 -0.579 0.000 0.821 155 K CB 1.723 34.047 32.500 -0.293 0.000 1.249 155 K HN 0.672 nan 8.250 nan 0.000 0.442 156 A N 2.283 124.902 122.820 -0.335 0.000 1.978 156 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 156 A C 1.712 179.240 177.584 -0.093 0.000 1.170 156 A CA 1.746 53.731 52.037 -0.086 0.000 0.636 156 A CB -0.271 18.811 19.000 0.137 0.000 0.810 156 A HN 0.806 nan 8.150 nan 0.000 0.448 157 E N 0.477 120.614 120.200 -0.105 0.000 2.481 157 E HA -0.080 4.269 4.350 -0.000 0.000 0.195 157 E C 0.356 176.856 176.600 -0.166 0.000 1.047 157 E CA 0.866 57.223 56.400 -0.070 0.000 0.867 157 E CB -0.237 29.450 29.700 -0.021 0.000 0.858 157 E HN 0.728 nan 8.360 nan 0.000 0.513 158 E N 0.934 120.974 120.200 -0.265 0.000 2.651 158 E HA 0.083 4.433 4.350 -0.000 0.000 0.208 158 E C -0.763 175.663 176.600 -0.291 0.000 0.997 158 E CA -0.214 55.976 56.400 -0.350 0.000 1.020 158 E CB 0.392 29.850 29.700 -0.404 0.000 1.052 158 E HN 0.024 nan 8.360 nan 0.000 0.465 159 D N 1.032 121.309 120.400 -0.205 0.000 2.412 159 D HA 0.119 4.759 4.640 -0.000 0.000 0.224 159 D C -1.909 174.422 176.300 0.052 0.000 1.093 159 D CA -2.575 51.374 54.000 -0.084 0.000 0.850 159 D CB 1.525 42.318 40.800 -0.012 0.000 1.046 159 D HN -0.128 nan 8.370 nan 0.000 0.507 160 P HA 0.000 nan 4.420 nan 0.000 0.226 160 P C 0.761 178.109 177.300 0.081 0.000 1.153 160 P CA 0.540 63.745 63.100 0.175 0.000 0.777 160 P CB 0.247 31.867 31.700 -0.133 0.000 0.794 161 A N -0.737 122.097 122.820 0.023 0.000 2.239 161 A HA -0.036 4.284 4.320 -0.000 0.000 0.209 161 A C 1.783 179.418 177.584 0.085 0.000 1.171 161 A CA 1.153 53.208 52.037 0.030 0.000 0.768 161 A CB -0.773 18.248 19.000 0.035 0.000 0.790 161 A HN 0.129 nan 8.150 nan 0.000 0.478 162 K N -2.091 118.389 120.400 0.133 0.000 2.520 162 K HA 0.259 4.579 4.320 -0.000 0.000 0.206 162 K C -0.903 175.809 176.600 0.187 0.000 1.122 162 K CA -0.256 56.112 56.287 0.136 0.000 1.045 162 K CB 0.613 33.194 32.500 0.135 0.000 0.932 162 K HN 0.346 nan 8.250 nan 0.000 0.571 163 F N 1.642 121.634 119.950 0.070 0.000 2.495 163 F HA 0.463 4.989 4.527 -0.000 0.000 0.327 163 F C -1.075 174.762 175.800 0.061 0.000 1.103 163 F CA -0.879 57.151 58.000 0.050 0.000 0.949 163 F CB 1.346 40.372 39.000 0.044 0.000 1.142 163 F HN -0.362 nan 8.300 nan 0.000 0.457 164 K N 4.076 123.884 120.400 -0.987 0.000 2.463 164 K HA 0.382 4.702 4.320 -0.000 0.000 0.255 164 K C -0.871 174.977 176.600 -1.254 0.000 0.942 164 K CA -0.647 55.159 56.287 -0.803 0.000 0.814 164 K CB 1.604 33.883 32.500 -0.369 0.000 1.122 164 K HN 0.658 nan 8.250 nan 0.000 0.425 165 S N 5.503 120.656 115.700 -0.912 0.000 2.515 165 S HA 0.010 4.480 4.470 -0.000 0.000 0.285 165 S C 1.334 175.750 174.600 -0.307 0.000 1.265 165 S CA -0.677 57.212 58.200 -0.517 0.000 1.079 165 S CB 0.249 63.323 63.200 -0.210 0.000 0.877 165 S HN 0.725 nan 8.310 nan 0.000 0.493 166 I N 5.016 125.452 120.570 -0.224 0.000 2.617 166 I HA 0.049 4.219 4.170 -0.000 0.000 0.256 166 I C 1.486 177.538 176.117 -0.109 0.000 1.167 166 I CA 1.414 62.627 61.300 -0.145 0.000 1.469 166 I CB -0.650 37.287 38.000 -0.104 0.000 1.098 166 I HN 0.682 nan 8.210 nan 0.000 0.436 167 K N 0.553 120.886 120.400 -0.112 0.000 2.366 167 K HA -0.017 4.303 4.320 -0.000 0.000 0.198 167 K C 1.495 178.038 176.600 -0.095 0.000 1.044 167 K CA 1.553 57.779 56.287 -0.103 0.000 0.973 167 K CB 0.191 32.615 32.500 -0.127 0.000 0.767 167 K HN 0.594 nan 8.250 nan 0.000 0.475 168 T N -5.277 109.217 114.554 -0.101 0.000 3.131 168 T HA 0.184 4.534 4.350 -0.000 0.000 0.283 168 T C 1.200 175.873 174.700 -0.045 0.000 0.906 168 T CA 0.639 62.699 62.100 -0.067 0.000 0.882 168 T CB 0.826 69.656 68.868 -0.063 0.000 1.208 168 T HN 0.219 nan 8.240 nan 0.000 0.561 169 G N 2.409 111.164 108.800 -0.076 0.000 2.184 169 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.264 169 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.264 169 G C 0.198 175.085 174.900 -0.022 0.000 0.975 169 G CA 0.195 45.260 45.100 -0.059 0.000 0.642 169 G HN 0.769 nan 8.290 nan 0.000 0.536 170 R N 0.577 121.084 120.500 0.011 0.000 2.543 170 R HA 0.484 4.824 4.340 -0.000 0.000 0.277 170 R C 0.951 177.351 176.300 0.166 0.000 1.074 170 R CA 0.648 56.827 56.100 0.131 0.000 1.076 170 R CB 0.536 30.974 30.300 0.230 0.000 0.993 170 R HN 1.564 nan 8.270 nan 0.000 0.459 171 G N 2.910 111.861 108.800 0.251 0.000 2.712 171 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.686 171 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.686 171 G C -2.882 172.061 174.900 0.072 0.000 1.321 171 G CA -1.088 44.165 45.100 0.255 0.000 0.813 171 G HN 0.463 nan 8.290 nan 0.000 0.599 172 P HA 0.609 nan 4.420 nan 0.000 0.284 172 P C -0.075 177.250 177.300 0.043 0.000 1.287 172 P CA -0.857 62.306 63.100 0.106 0.000 0.824 172 P CB 0.940 32.685 31.700 0.076 0.000 1.180 173 L N 0.860 122.047 121.223 -0.061 0.000 2.282 173 L HA 0.449 4.789 4.340 -0.000 0.000 0.287 173 L C 1.293 178.138 176.870 -0.042 0.000 1.075 173 L CA -0.380 54.335 54.840 -0.208 0.000 0.839 173 L CB 0.159 41.760 42.059 -0.764 0.000 1.219 173 L HN 0.450 nan 8.230 nan 0.000 0.434 174 G N 3.008 111.870 108.800 0.104 0.000 2.580 174 G HA2 0.319 4.279 3.960 -0.000 0.000 0.278 174 G HA3 0.319 4.279 3.960 -0.000 0.000 0.278 174 G C -1.874 173.162 174.900 0.226 0.000 1.212 174 G CA -1.095 44.083 45.100 0.129 0.000 0.939 174 G HN 0.405 nan 8.290 nan 0.000 0.513 175 P HA -0.077 nan 4.420 nan 0.000 0.218 175 P C 1.035 178.422 177.300 0.145 0.000 1.148 175 P CA 0.905 64.101 63.100 0.160 0.000 0.822 175 P CB 0.246 31.996 31.700 0.083 0.000 0.784 176 N N -0.920 117.843 118.700 0.104 0.000 2.276 176 N HA -0.008 4.732 4.740 -0.000 0.000 0.212 176 N C 1.372 176.867 175.510 -0.026 0.000 1.127 176 N CA -0.071 52.983 53.050 0.007 0.000 0.834 176 N CB -0.424 38.061 38.487 -0.004 0.000 1.014 176 N HN 0.439 nan 8.380 nan 0.000 0.491 177 W N 1.876 123.155 121.300 -0.035 0.000 2.325 177 W HA -0.121 4.539 4.660 -0.000 0.000 0.299 177 W C 1.071 177.557 176.519 -0.055 0.000 1.215 177 W CA 0.483 57.805 57.345 -0.039 0.000 1.244 177 W CB -0.712 28.720 29.460 -0.047 0.000 1.140 177 W HN -0.018 nan 8.180 nan 0.000 0.523 178 K N 0.853 120.590 120.400 -1.105 0.000 1.973 178 K HA -0.237 4.083 4.320 -0.000 0.000 0.212 178 K C 2.928 179.251 176.600 -0.463 0.000 1.047 178 K CA 2.848 58.556 56.287 -0.965 0.000 0.937 178 K CB -0.983 30.913 32.500 -1.006 0.000 0.721 178 K HN 0.260 nan 8.250 nan 0.000 0.440 179 Q N 0.890 120.486 119.800 -0.341 0.000 2.118 179 Q HA -0.345 3.995 4.340 -0.000 0.000 0.211 179 Q C 2.167 178.083 176.000 -0.140 0.000 0.998 179 Q CA 3.050 58.731 55.803 -0.203 0.000 0.872 179 Q CB -1.776 26.876 28.738 -0.144 0.000 0.925 179 Q HN 0.661 nan 8.270 nan 0.000 0.414 180 E N 0.647 120.788 120.200 -0.098 0.000 2.013 180 E HA -0.140 4.210 4.350 -0.000 0.000 0.202 180 E C 2.167 178.746 176.600 -0.035 0.000 1.018 180 E CA 1.467 57.848 56.400 -0.030 0.000 0.834 180 E CB -1.017 28.704 29.700 0.034 0.000 0.770 180 E HN 0.739 nan 8.360 nan 0.000 0.459 181 L N -0.101 121.096 121.223 -0.043 0.000 2.198 181 L HA -0.261 4.079 4.340 -0.000 0.000 0.218 181 L C 2.754 179.560 176.870 -0.107 0.000 1.084 181 L CA 1.775 56.584 54.840 -0.052 0.000 0.779 181 L CB -0.341 41.629 42.059 -0.149 0.000 0.890 181 L HN 0.367 nan 8.230 nan 0.000 0.439 182 V N -0.289 119.526 119.914 -0.165 0.000 2.591 182 V HA -0.182 3.938 4.120 -0.000 0.000 0.249 182 V C 1.832 177.904 176.094 -0.036 0.000 1.053 182 V CA 1.444 63.663 62.300 -0.137 0.000 1.068 182 V CB -0.407 31.307 31.823 -0.181 0.000 0.689 182 V HN 0.526 nan 8.190 nan 0.000 0.462 183 N N 0.785 119.468 118.700 -0.028 0.000 2.573 183 N HA -0.017 4.723 4.740 -0.000 0.000 0.187 183 N C 0.642 176.168 175.510 0.026 0.000 1.107 183 N CA 1.005 54.055 53.050 -0.000 0.000 0.918 183 N CB -0.289 38.197 38.487 -0.003 0.000 0.966 183 N HN 0.729 nan 8.380 nan 0.000 0.448 184 Q N -0.566 119.262 119.800 0.046 0.000 2.359 184 Q HA 0.654 4.993 4.340 -0.000 0.000 0.274 184 Q C 0.831 176.885 176.000 0.089 0.000 1.074 184 Q CA -0.241 55.600 55.803 0.063 0.000 0.810 184 Q CB 0.807 29.585 28.738 0.066 0.000 1.342 184 Q HN 0.235 nan 8.270 nan 0.000 0.427 185 K N 0.431 120.878 120.400 0.077 0.000 2.021 185 K HA -0.035 4.285 4.320 -0.000 0.000 0.205 185 K C 1.045 177.700 176.600 0.093 0.000 1.047 185 K CA 1.528 57.865 56.287 0.084 0.000 0.943 185 K CB -0.309 32.227 32.500 0.060 0.000 0.725 185 K HN 1.000 nan 8.250 nan 0.000 0.439 186 D N 0.327 120.775 120.400 0.080 0.000 2.924 186 D HA 0.061 4.700 4.640 -0.000 0.000 0.239 186 D C -0.704 175.662 176.300 0.111 0.000 1.198 186 D CA -0.211 53.838 54.000 0.081 0.000 0.958 186 D CB -1.701 39.136 40.800 0.062 0.000 1.169 186 D HN 0.289 nan 8.370 nan 0.000 0.438 187 C N 1.371 120.760 119.300 0.148 0.000 2.571 187 C HA 0.439 4.899 4.460 -0.000 0.000 0.343 187 C C -2.246 172.908 174.990 0.273 0.000 1.082 187 C CA -1.367 57.774 59.018 0.205 0.000 1.339 187 C CB 1.225 29.090 27.740 0.210 0.000 1.893 187 C HN 0.298 nan 8.230 nan 0.000 0.445 188 P HA 0.643 nan 4.420 nan 0.000 0.279 188 P C -1.056 176.475 177.300 0.386 0.000 1.282 188 P CA 0.071 63.287 63.100 0.193 0.000 0.788 188 P CB 0.550 32.347 31.700 0.163 0.000 1.139 192 A N 4.466 127.199 122.820 -0.145 0.000 2.260 192 A HA 0.683 5.003 4.320 -0.000 0.000 0.312 192 A C -1.248 176.256 177.584 -0.134 0.000 1.321 192 A CA -0.179 51.743 52.037 -0.192 0.000 0.928 192 A CB 0.123 18.949 19.000 -0.289 0.000 1.158 192 A HN 0.852 nan 8.150 nan 0.000 0.542 193 Y N 2.476 122.713 120.300 -0.105 0.000 2.676 193 Y HA 0.245 4.794 4.550 -0.000 0.000 0.338 193 Y C 0.457 176.401 175.900 0.073 0.000 1.057 193 Y CA -0.131 57.985 58.100 0.027 0.000 1.314 193 Y CB 0.814 39.348 38.460 0.122 0.000 1.164 193 Y HN 0.512 nan 8.280 nan 0.000 0.509 194 K N 4.125 124.594 120.400 0.115 0.000 2.268 194 K HA 0.317 4.637 4.320 -0.000 0.000 0.276 194 K C -0.942 175.756 176.600 0.163 0.000 1.080 194 K CA -0.761 55.560 56.287 0.057 0.000 0.910 194 K CB 1.227 33.627 32.500 -0.167 0.000 1.163 194 K HN 0.428 nan 8.250 nan 0.000 0.465 195 L N 4.217 125.467 121.223 0.045 0.000 2.260 195 L HA 0.230 4.570 4.340 -0.000 0.000 0.289 195 L C -0.944 175.968 176.870 0.071 0.000 1.057 195 L CA -0.412 54.413 54.840 -0.024 0.000 0.811 195 L CB 1.057 42.900 42.059 -0.360 0.000 1.184 195 L HN 0.261 nan 8.230 nan 0.000 0.429 196 V N 4.140 124.178 119.914 0.206 0.000 2.417 196 V HA 0.521 4.641 4.120 -0.000 0.000 0.291 196 V C -0.037 176.201 176.094 0.240 0.000 1.024 196 V CA -0.442 62.018 62.300 0.267 0.000 0.861 196 V CB 1.691 33.775 31.823 0.435 0.000 0.985 196 V HN 0.848 nan 8.190 nan 0.000 0.436 197 T N 4.021 118.646 114.554 0.119 0.000 2.786 197 T HA 0.666 5.016 4.350 -0.000 0.000 0.283 197 T C -0.468 174.254 174.700 0.037 0.000 0.992 197 T CA -0.543 61.618 62.100 0.101 0.000 0.954 197 T CB 1.643 70.546 68.868 0.059 0.000 0.934 197 T HN 0.296 nan 8.240 nan 0.000 0.440 198 V N 3.433 123.396 119.914 0.081 0.000 2.540 198 V HA 0.656 4.776 4.120 -0.000 0.000 0.302 198 V C -0.224 175.922 176.094 0.086 0.000 1.035 198 V CA -0.794 61.509 62.300 0.006 0.000 0.873 198 V CB 1.976 33.727 31.823 -0.121 0.000 0.992 198 V HN 0.824 nan 8.190 nan 0.000 0.428 199 K N 4.311 124.758 120.400 0.079 0.000 2.482 199 K HA 0.580 4.899 4.320 -0.000 0.000 0.251 199 K C -2.167 174.637 176.600 0.341 0.000 0.936 199 K CA -0.526 55.853 56.287 0.153 0.000 0.791 199 K CB 1.951 34.494 32.500 0.070 0.000 1.213 199 K HN 0.564 nan 8.250 nan 0.000 0.428 200 F N 2.839 122.909 119.950 0.200 0.000 3.282 200 F HA 0.266 4.793 4.527 -0.000 0.000 0.398 200 F C -0.922 175.034 175.800 0.261 0.000 1.205 200 F CA -0.277 57.903 58.000 0.299 0.000 1.273 200 F CB 0.746 39.948 39.000 0.336 0.000 2.153 200 F HN 0.557 nan 8.300 nan 0.000 0.680 201 K N 4.886 125.293 120.400 0.011 0.000 2.183 201 K HA 0.361 4.681 4.320 -0.000 0.000 0.272 201 K C -1.500 175.106 176.600 0.010 0.000 1.113 201 K CA -0.253 56.059 56.287 0.042 0.000 0.949 201 K CB 0.489 33.002 32.500 0.021 0.000 1.365 201 K HN 0.555 nan 8.250 nan 0.000 0.420 202 W N 3.838 125.086 121.300 -0.087 0.000 3.042 202 W HA 0.339 4.999 4.660 -0.000 0.000 0.337 202 W C -1.408 175.209 176.519 0.162 0.000 1.086 202 W CA -2.496 54.840 57.345 -0.015 0.000 1.236 202 W CB 0.835 30.229 29.460 -0.110 0.000 1.381 202 W HN 0.695 nan 8.180 nan 0.000 0.472 203 W N 6.671 128.121 121.300 0.249 0.000 2.476 203 W HA 0.311 4.971 4.660 -0.000 0.000 0.338 203 W C 1.423 178.147 176.519 0.341 0.000 1.328 203 W CA 3.211 60.691 57.345 0.224 0.000 1.300 203 W CB 0.351 29.871 29.460 0.101 0.000 1.252 203 W HN 0.931 nan 8.180 nan 0.000 0.568 204 G N 4.021 112.615 108.800 -0.342 0.000 2.184 204 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.264 204 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.264 204 G C 0.460 175.311 174.900 -0.082 0.000 0.975 204 G CA 0.555 45.381 45.100 -0.457 0.000 0.642 204 G HN 0.661 nan 8.290 nan 0.000 0.536 205 L N -0.378 120.923 121.223 0.130 0.000 2.920 205 L HA 0.305 4.645 4.340 -0.000 0.000 0.257 205 L C 2.247 179.244 176.870 0.212 0.000 1.150 205 L CA 0.801 55.714 54.840 0.122 0.000 0.959 205 L CB 0.153 42.257 42.059 0.074 0.000 1.321 205 L HN 0.348 nan 8.230 nan 0.000 0.555 206 Q N 1.196 121.160 119.800 0.274 0.000 1.906 206 Q HA -0.288 4.052 4.340 -0.000 0.000 0.221 206 Q C 1.695 177.801 176.000 0.175 0.000 1.021 206 Q CA 2.754 58.732 55.803 0.293 0.000 0.880 206 Q CB -0.014 28.849 28.738 0.208 0.000 0.966 206 Q HN 0.443 nan 8.270 nan 0.000 0.418 207 N N 0.331 119.082 118.700 0.086 0.000 2.060 207 N HA -0.223 4.516 4.740 -0.000 0.000 0.195 207 N C 1.679 177.221 175.510 0.053 0.000 1.028 207 N CA 1.547 54.631 53.050 0.056 0.000 0.861 207 N CB -0.396 38.096 38.487 0.008 0.000 1.029 207 N HN 0.311 nan 8.380 nan 0.000 0.428 208 K N 1.062 121.470 120.400 0.013 0.000 2.057 208 K HA -0.065 4.255 4.320 -0.000 0.000 0.207 208 K C 1.932 178.572 176.600 0.067 0.000 1.049 208 K CA 0.913 57.185 56.287 -0.026 0.000 0.931 208 K CB 0.124 32.527 32.500 -0.162 0.000 0.714 208 K HN -0.018 nan 8.250 nan 0.000 0.440 209 V N 1.168 121.114 119.914 0.054 0.000 2.535 209 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 209 V C 1.867 178.022 176.094 0.102 0.000 1.045 209 V CA 1.433 63.733 62.300 -0.000 0.000 1.058 209 V CB -0.263 31.235 31.823 -0.542 0.000 0.689 209 V HN 0.325 nan 8.190 nan 0.000 0.461 210 E N 0.474 120.757 120.200 0.137 0.000 2.077 210 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 210 E C 1.977 178.695 176.600 0.197 0.000 0.989 210 E CA 1.208 57.715 56.400 0.178 0.000 0.800 210 E CB -0.198 29.625 29.700 0.205 0.000 0.746 210 E HN 0.544 nan 8.360 nan 0.000 0.452 211 N N 0.243 119.049 118.700 0.176 0.000 2.331 211 N HA -0.107 4.632 4.740 -0.000 0.000 0.180 211 N C 1.578 177.190 175.510 0.171 0.000 1.019 211 N CA 0.586 53.736 53.050 0.165 0.000 0.881 211 N CB -0.089 38.462 38.487 0.108 0.000 0.972 211 N HN 0.146 nan 8.380 nan 0.000 0.435 212 F N 1.765 121.746 119.950 0.050 0.000 2.113 212 F HA -0.008 4.519 4.527 -0.000 0.000 0.297 212 F C 2.144 177.939 175.800 -0.008 0.000 1.103 212 F CA 1.014 59.042 58.000 0.046 0.000 1.248 212 F CB -0.186 38.874 39.000 0.099 0.000 0.999 212 F HN -0.134 nan 8.300 nan 0.000 0.475 213 I N -0.056 120.410 120.570 -0.174 0.000 2.179 213 I HA -0.333 3.836 4.170 -0.000 0.000 0.242 213 I C 2.408 178.314 176.117 -0.352 0.000 1.088 213 I CA 1.306 62.404 61.300 -0.337 0.000 1.357 213 I CB -0.879 37.052 38.000 -0.116 0.000 1.051 213 I HN 0.245 nan 8.210 nan 0.000 0.409 214 H N 1.308 120.308 119.070 -0.117 0.000 2.421 214 H HA -0.098 4.458 4.556 -0.000 0.000 0.298 214 H C 2.115 177.359 175.328 -0.140 0.000 1.087 214 H CA 1.112 57.126 56.048 -0.056 0.000 1.330 214 H CB 0.053 29.855 29.762 0.066 0.000 1.388 214 H HN 0.181 nan 8.280 nan 0.000 0.526 215 K N 0.551 120.907 120.400 -0.074 0.000 2.155 215 K HA -0.049 4.271 4.320 -0.000 0.000 0.203 215 K C 2.104 178.523 176.600 -0.301 0.000 1.052 215 K CA 0.516 56.720 56.287 -0.139 0.000 0.948 215 K CB 0.052 32.507 32.500 -0.076 0.000 0.728 215 K HN 0.301 nan 8.250 nan 0.000 0.448 216 Q N 0.732 120.234 119.800 -0.497 0.000 2.123 216 Q HA -0.058 4.282 4.340 -0.000 0.000 0.199 216 Q C 1.807 177.508 176.000 -0.499 0.000 0.966 216 Q CA 0.973 56.453 55.803 -0.539 0.000 0.845 216 Q CB 0.109 28.387 28.738 -0.766 0.000 0.907 216 Q HN 0.302 nan 8.270 nan 0.000 0.439 217 E N 0.499 120.356 120.200 -0.571 0.000 2.106 217 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 217 E C 1.963 177.892 176.600 -1.119 0.000 0.984 217 E CA 0.750 56.634 56.400 -0.861 0.000 0.806 217 E CB -0.127 29.057 29.700 -0.860 0.000 0.750 217 E HN 0.311 nan 8.360 nan 0.000 0.458 218 R N 1.246 121.246 120.500 -0.834 0.000 2.189 218 R HA -0.056 4.284 4.340 -0.000 0.000 0.223 218 R C 2.264 178.365 176.300 -0.331 0.000 1.092 218 R CA 1.048 56.727 56.100 -0.702 0.000 0.989 218 R CB -0.023 30.015 30.300 -0.435 0.000 0.876 218 R HN -0.022 nan 8.270 nan 0.000 0.457 219 R N 0.114 120.436 120.500 -0.296 0.000 2.062 219 R HA -0.076 4.264 4.340 -0.000 0.000 0.226 219 R C 2.070 178.293 176.300 -0.128 0.000 1.125 219 R CA 1.069 57.073 56.100 -0.160 0.000 0.966 219 R CB -0.325 29.875 30.300 -0.167 0.000 0.861 219 R HN 0.285 nan 8.270 nan 0.000 0.433 220 L N 0.749 121.837 121.223 -0.226 0.000 2.012 220 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 220 L C 1.992 178.930 176.870 0.113 0.000 1.073 220 L CA 1.826 56.593 54.840 -0.121 0.000 0.748 220 L CB -0.559 41.352 42.059 -0.246 0.000 0.891 220 L HN 0.227 nan 8.230 nan 0.000 0.431 221 F N -1.339 118.593 119.950 -0.029 0.000 2.161 221 F HA -0.258 4.268 4.527 -0.000 0.000 0.300 221 F C 2.259 178.221 175.800 0.270 0.000 1.089 221 F CA 1.014 59.100 58.000 0.144 0.000 1.282 221 F CB -0.740 38.278 39.000 0.031 0.000 1.010 221 F HN 0.119 nan 8.300 nan 0.000 0.485 222 T N -0.278 114.439 114.554 0.271 0.000 2.732 222 T HA -0.138 4.212 4.350 -0.000 0.000 0.261 222 T C 1.653 176.442 174.700 0.148 0.000 1.040 222 T CA 1.236 63.456 62.100 0.200 0.000 1.145 222 T CB -0.353 68.579 68.868 0.108 0.000 0.866 222 T HN 0.153 nan 8.240 nan 0.000 0.427 223 N N 1.100 119.852 118.700 0.086 0.000 2.043 223 N HA -0.079 4.660 4.740 -0.000 0.000 0.193 223 N C 1.597 177.110 175.510 0.005 0.000 1.037 223 N CA 1.078 54.137 53.050 0.016 0.000 0.851 223 N CB -0.747 37.737 38.487 -0.005 0.000 1.027 223 N HN 0.353 nan 8.380 nan 0.000 0.422 224 F N 1.478 121.397 119.950 -0.051 0.000 2.095 224 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 224 F C 2.263 177.938 175.800 -0.209 0.000 1.104 224 F CA 1.818 59.737 58.000 -0.134 0.000 1.232 224 F CB -0.432 38.490 39.000 -0.129 0.000 0.987 224 F HN 0.163 nan 8.300 nan 0.000 0.475 225 H N -0.657 118.537 119.070 0.206 0.000 2.389 225 H HA 0.001 4.557 4.556 -0.000 0.000 0.299 225 H C 2.344 177.681 175.328 0.014 0.000 1.081 225 H CA 1.607 57.739 56.048 0.141 0.000 1.345 225 H CB -0.158 29.767 29.762 0.271 0.000 1.393 225 H HN 0.170 nan 8.280 nan 0.000 0.520 226 R N 0.758 121.284 120.500 0.043 0.000 2.080 226 R HA -0.184 4.156 4.340 -0.000 0.000 0.236 226 R C 2.440 178.594 176.300 -0.244 0.000 1.137 226 R CA 1.908 57.967 56.100 -0.070 0.000 0.943 226 R CB -0.201 30.038 30.300 -0.101 0.000 0.846 226 R HN 0.588 nan 8.270 nan 0.000 0.431 227 Q N 0.879 120.390 119.800 -0.481 0.000 2.050 227 Q HA -0.200 4.139 4.340 -0.000 0.000 0.202 227 Q C 2.330 177.850 176.000 -0.800 0.000 0.980 227 Q CA 1.479 56.662 55.803 -1.035 0.000 0.840 227 Q CB -0.644 27.150 28.738 -1.574 0.000 0.898 227 Q HN 0.377 nan 8.270 nan 0.000 0.424 228 L N 0.327 121.277 121.223 -0.454 0.000 2.051 228 L HA -0.223 4.117 4.340 -0.000 0.000 0.214 228 L C 2.487 179.524 176.870 0.279 0.000 1.076 228 L CA 1.734 56.540 54.840 -0.058 0.000 0.758 228 L CB -0.281 41.608 42.059 -0.283 0.000 0.890 228 L HN 0.193 nan 8.230 nan 0.000 0.433 229 F N -0.201 119.751 119.950 0.004 0.000 2.098 229 F HA -0.192 4.335 4.527 -0.000 0.000 0.294 229 F C 2.369 178.059 175.800 -0.183 0.000 1.107 229 F CA 1.638 59.666 58.000 0.046 0.000 1.234 229 F CB -0.719 38.283 39.000 0.003 0.000 1.002 229 F HN 0.044 nan 8.300 nan 0.000 0.472 230 C N 0.116 119.121 119.300 -0.492 0.000 2.434 230 C HA -0.165 4.295 4.460 -0.000 0.000 0.298 230 C C 1.594 176.061 174.990 -0.872 0.000 1.495 230 C CA 0.288 58.630 59.018 -1.126 0.000 1.756 230 C CB -2.214 25.055 27.740 -0.786 0.000 1.647 230 C HN 0.649 nan 8.230 nan 0.000 0.579 231 W N -0.724 120.290 121.300 -0.477 0.000 3.123 231 W HA 0.319 4.978 4.660 -0.000 0.000 0.383 231 W C 1.546 177.788 176.519 -0.460 0.000 1.102 231 W CA -0.820 56.372 57.345 -0.255 0.000 1.865 231 W CB -0.885 28.644 29.460 0.115 0.000 1.111 231 W HN 0.174 nan 8.180 nan 0.000 0.621 232 L N 1.377 122.307 121.223 -0.489 0.000 1.978 232 L HA -0.247 4.093 4.340 -0.000 0.000 0.218 232 L C 1.705 178.016 176.870 -0.933 0.000 1.075 232 L CA 2.213 56.434 54.840 -1.032 0.000 0.767 232 L CB -0.931 40.727 42.059 -0.668 0.000 0.890 232 L HN -0.194 nan 8.230 nan 0.000 0.434 233 D N -0.791 119.355 120.400 -0.423 0.000 2.311 233 D HA -0.169 4.471 4.640 -0.000 0.000 0.212 233 D C 2.146 178.260 176.300 -0.310 0.000 0.972 233 D CA 0.870 54.700 54.000 -0.283 0.000 0.887 233 D CB 0.020 40.772 40.800 -0.081 0.000 0.915 233 D HN 0.438 nan 8.370 nan 0.000 0.497 234 K N -0.328 119.839 120.400 -0.388 0.000 2.186 234 K HA 0.004 4.324 4.320 -0.000 0.000 0.202 234 K C 1.767 178.066 176.600 -0.503 0.000 1.052 234 K CA 0.567 56.636 56.287 -0.363 0.000 0.965 234 K CB 0.187 32.511 32.500 -0.293 0.000 0.746 234 K HN 0.363 nan 8.250 nan 0.000 0.457 235 W N -1.553 119.352 121.300 -0.658 0.000 2.871 235 W HA 0.221 4.881 4.660 -0.000 0.000 0.340 235 W C 0.915 177.251 176.519 -0.305 0.000 1.058 235 W CA -0.174 56.787 57.345 -0.640 0.000 1.633 235 W CB -0.461 28.453 29.460 -0.911 0.000 1.067 235 W HN -0.275 nan 8.180 nan 0.000 0.554 236 V N 2.573 122.180 119.914 -0.512 0.000 2.759 236 V HA -0.198 3.922 4.120 -0.000 0.000 0.256 236 V C 1.040 177.072 176.094 -0.103 0.000 1.080 236 V CA 2.277 64.358 62.300 -0.364 0.000 1.101 236 V CB -0.330 31.171 31.823 -0.537 0.000 0.698 236 V HN -0.075 nan 8.190 nan 0.000 0.477 237 D N -0.181 120.159 120.400 -0.100 0.000 2.342 237 D HA 0.246 4.886 4.640 -0.000 0.000 0.221 237 D C 0.286 176.581 176.300 -0.008 0.000 1.101 237 D CA 0.162 54.133 54.000 -0.048 0.000 0.837 237 D CB 0.129 40.892 40.800 -0.062 0.000 0.938 237 D HN 0.371 nan 8.370 nan 0.000 0.508 238 L N 0.373 121.612 121.223 0.027 0.000 2.360 238 L HA 0.321 4.661 4.340 -0.000 0.000 0.271 238 L C 1.152 178.042 176.870 0.034 0.000 1.057 238 L CA -0.410 54.449 54.840 0.032 0.000 0.803 238 L CB 1.532 43.618 42.059 0.046 0.000 1.207 238 L HN -0.084 nan 8.230 nan 0.000 0.445 242 D N 1.338 121.745 120.400 0.012 0.000 2.123 242 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 242 D C 1.974 178.288 176.300 0.024 0.000 0.992 242 D CA 1.786 55.797 54.000 0.018 0.000 0.833 242 D CB -0.428 40.385 40.800 0.022 0.000 0.954 242 D HN 0.217 nan 8.370 nan 0.000 0.455 243 I N 0.512 121.096 120.570 0.024 0.000 2.090 243 I HA -0.166 4.004 4.170 -0.000 0.000 0.236 243 I C 2.673 178.793 176.117 0.005 0.000 1.064 243 I CA 1.062 62.375 61.300 0.021 0.000 1.324 243 I CB -1.128 36.876 38.000 0.007 0.000 1.044 243 I HN 0.150 nan 8.210 nan 0.000 0.399 244 R N 0.891 121.392 120.500 0.002 0.000 2.153 244 R HA -0.179 4.161 4.340 -0.000 0.000 0.252 244 R C 1.621 177.919 176.300 -0.003 0.000 1.158 244 R CA 1.323 57.422 56.100 -0.000 0.000 0.975 244 R CB -1.706 28.597 30.300 0.005 0.000 0.871 244 R HN 0.506 nan 8.270 nan 0.000 0.450 248 E N 1.906 122.090 120.200 -0.026 0.000 2.085 248 E HA -0.197 4.152 4.350 -0.000 0.000 0.194 248 E C 1.987 178.570 176.600 -0.029 0.000 0.994 248 E CA 2.402 58.788 56.400 -0.024 0.000 0.801 248 E CB -1.144 28.547 29.700 -0.015 0.000 0.743 248 E HN 0.433 nan 8.360 nan 0.000 0.453 249 E N 0.340 120.521 120.200 -0.032 0.000 2.072 249 E HA -0.139 4.210 4.350 -0.000 0.000 0.191 249 E C 2.400 178.974 176.600 -0.043 0.000 0.985 249 E CA 1.707 58.086 56.400 -0.035 0.000 0.801 249 E CB -1.434 28.244 29.700 -0.036 0.000 0.750 249 E HN 0.570 nan 8.360 nan 0.000 0.452 250 T N 0.378 114.899 114.554 -0.054 0.000 2.720 250 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 250 T C 2.508 177.178 174.700 -0.049 0.000 1.037 250 T CA 2.814 64.878 62.100 -0.061 0.000 1.144 250 T CB -0.631 68.190 68.868 -0.078 0.000 0.864 250 T HN 0.704 nan 8.240 nan 0.000 0.444 251 K N 1.305 121.678 120.400 -0.045 0.000 2.059 251 K HA -0.196 4.124 4.320 -0.000 0.000 0.212 251 K C 2.484 179.062 176.600 -0.038 0.000 1.050 251 K CA 2.464 58.726 56.287 -0.042 0.000 0.927 251 K CB -1.630 30.846 32.500 -0.039 0.000 0.714 251 K HN 0.609 nan 8.250 nan 0.000 0.447 252 R N 0.663 121.143 120.500 -0.035 0.000 2.093 252 R HA 0.030 4.369 4.340 -0.000 0.000 0.224 252 R C 2.483 178.763 176.300 -0.033 0.000 1.101 252 R CA 1.619 57.700 56.100 -0.032 0.000 0.979 252 R CB -0.850 29.433 30.300 -0.028 0.000 0.877 252 R HN 0.826 nan 8.270 nan 0.000 0.441 253 Q N 0.274 120.052 119.800 -0.036 0.000 2.020 253 Q HA -0.021 4.318 4.340 -0.000 0.000 0.202 253 Q C 2.368 178.347 176.000 -0.035 0.000 0.982 253 Q CA 1.731 57.511 55.803 -0.037 0.000 0.838 253 Q CB -0.291 28.420 28.738 -0.045 0.000 0.899 253 Q HN 0.543 nan 8.270 nan 0.000 0.423 254 L N 0.762 121.965 121.223 -0.034 0.000 2.013 254 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 254 L C 1.811 178.663 176.870 -0.029 0.000 1.073 254 L CA 1.241 56.066 54.840 -0.026 0.000 0.753 254 L CB -0.458 41.588 42.059 -0.021 0.000 0.890 254 L HN 0.224 nan 8.230 nan 0.000 0.432 255 D N -0.036 120.344 120.400 -0.034 0.000 2.219 255 D HA -0.053 4.587 4.640 -0.000 0.000 0.205 255 D C 1.351 177.627 176.300 -0.040 0.000 0.970 255 D CA 1.115 55.092 54.000 -0.040 0.000 0.851 255 D CB -0.158 40.619 40.800 -0.038 0.000 0.943 255 D HN 0.493 nan 8.370 nan 0.000 0.488 259 Q N 0.791 120.559 119.800 -0.052 0.000 2.165 259 Q HA 0.125 4.465 4.340 -0.000 0.000 0.197 259 Q C 1.984 177.963 176.000 -0.035 0.000 0.952 259 Q CA 1.702 57.476 55.803 -0.048 0.000 0.848 259 Q CB -0.495 28.213 28.738 -0.048 0.000 0.931 259 Q HN 0.449 nan 8.270 nan 0.000 0.470 260 K N 0.602 120.985 120.400 -0.030 0.000 2.305 260 K HA 0.162 4.482 4.320 -0.000 0.000 0.199 260 K C 0.530 177.118 176.600 -0.020 0.000 1.047 260 K CA 0.815 57.087 56.287 -0.023 0.000 0.976 260 K CB -0.130 32.357 32.500 -0.022 0.000 0.765 260 K HN 0.669 nan 8.250 nan 0.000 0.474 261 D N -0.318 120.070 120.400 -0.020 0.000 2.332 261 D HA 0.327 4.967 4.640 -0.000 0.000 0.252 261 D C -2.215 174.077 176.300 -0.013 0.000 1.050 261 D CA -1.786 52.205 54.000 -0.015 0.000 0.970 261 D CB 1.747 42.539 40.800 -0.014 0.000 1.141 261 D HN 0.148 nan 8.370 nan 0.000 0.485 262 P HA 0.069 nan 4.420 nan 0.000 0.277 262 P C -0.681 176.615 177.300 -0.006 0.000 1.276 262 P CA -0.460 62.636 63.100 -0.007 0.000 0.788 262 P CB 0.447 32.144 31.700 -0.005 0.000 1.114 263 V N 1.186 121.097 119.914 -0.004 0.000 2.485 263 V HA 0.034 4.154 4.120 -0.000 0.000 0.287 263 V C 1.030 177.125 176.094 0.002 0.000 1.022 263 V CA 0.489 62.788 62.300 -0.002 0.000 1.067 263 V CB -0.718 31.104 31.823 -0.002 0.000 0.967 263 V HN 0.560 nan 8.190 nan 0.000 0.479 264 K N 3.705 124.108 120.400 0.005 0.000 2.306 264 K HA 0.901 5.221 4.320 -0.000 0.000 0.236 264 K C 0.289 176.895 176.600 0.009 0.000 1.013 264 K CA -0.274 56.017 56.287 0.008 0.000 0.857 264 K CB 1.886 34.392 32.500 0.010 0.000 1.214 264 K HN 1.030 nan 8.250 nan 0.000 0.449 268 A N 3.246 126.083 122.820 0.028 0.000 2.239 268 A HA 0.819 5.139 4.320 -0.000 0.000 0.303 268 A C -0.117 177.535 177.584 0.114 0.000 1.114 268 A CA -0.389 51.694 52.037 0.077 0.000 0.871 268 A CB 0.314 19.408 19.000 0.156 0.000 1.201 268 A HN 0.847 nan 8.150 nan 0.000 0.506 269 D N 0.000 120.531 120.400 0.218 0.000 6.856 269 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 269 D CA 0.000 54.131 54.000 0.218 0.000 0.868 269 D CB 0.000 40.898 40.800 0.163 0.000 0.688 269 D HN 0.000 nan 8.370 nan 0.000 0.683