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 1kfa_1_M DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLS LSVSLGDQAS IScRSSQSLV HSNGNTYLHW YLQKPGQSPK DATA SEQUENCE LLIYKVSSRF SGFPDRFSGS GSGTDFTLKI SRVEAEDLGV YFcSQSTHVP DATA SEQUENCE FTFGSGTKLE IKRADAGPTV SSFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHASYTcE DATA SEQUENCE AAHKTSTSPI AKS 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.287 176.300 -0.021 0.000 2.045 1 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 1 D CB 0.000 40.806 40.800 0.009 0.000 0.688 2 V N 1.586 121.486 119.914 -0.023 0.000 2.415 2 V HA 0.180 4.299 4.120 -0.001 0.000 0.267 2 V C 0.349 176.452 176.094 0.016 0.000 1.042 2 V CA -0.331 61.952 62.300 -0.027 0.000 1.000 2 V CB 0.865 32.673 31.823 -0.025 0.000 1.015 2 V HN 0.345 nan 8.190 nan 0.000 0.478 3 V N 7.353 127.277 119.914 0.016 0.000 2.530 3 V HA 0.306 4.425 4.120 -0.001 0.000 0.282 3 V C 0.410 176.529 176.094 0.042 0.000 1.048 3 V CA -0.326 61.995 62.300 0.035 0.000 0.997 3 V CB 1.291 33.133 31.823 0.031 0.000 0.987 3 V HN 0.693 nan 8.190 nan 0.000 0.477 4 M N 3.954 123.585 119.600 0.052 0.000 2.300 4 M HA 0.450 4.929 4.480 -0.001 0.000 0.348 4 M C -0.196 176.144 176.300 0.066 0.000 1.151 4 M CA -0.117 55.212 55.300 0.048 0.000 1.046 4 M CB 1.308 33.923 32.600 0.025 0.000 1.647 4 M HN 0.552 nan 8.290 nan 0.000 0.451 5 T N 3.494 118.089 114.554 0.069 0.000 2.840 5 T HA 0.476 4.825 4.350 -0.001 0.000 0.287 5 T C -0.312 174.445 174.700 0.094 0.000 0.991 5 T CA -0.708 61.438 62.100 0.076 0.000 0.964 5 T CB 1.673 70.579 68.868 0.064 0.000 0.954 5 T HN 0.490 nan 8.240 nan 0.000 0.438 6 Q N 1.665 121.528 119.800 0.105 0.000 2.274 6 Q HA 0.683 5.022 4.340 -0.001 0.000 0.260 6 Q C -0.700 175.368 176.000 0.114 0.000 0.974 6 Q CA -0.857 55.031 55.803 0.140 0.000 0.876 6 Q CB 1.971 30.808 28.738 0.166 0.000 1.297 6 Q HN 0.501 nan 8.270 nan 0.000 0.446 7 T N 2.906 117.534 114.554 0.123 0.000 2.921 7 T HA 0.445 4.794 4.350 -0.001 0.000 0.297 7 T C -2.459 172.283 174.700 0.070 0.000 1.013 7 T CA -1.121 61.028 62.100 0.081 0.000 0.990 7 T CB 1.912 70.819 68.868 0.064 0.000 1.023 7 T HN 0.413 nan 8.240 nan 0.000 0.447 8 P HA 0.430 nan 4.420 nan 0.000 0.323 8 P C 0.355 177.684 177.300 0.049 0.000 1.309 8 P CA -0.529 62.596 63.100 0.040 0.000 0.739 8 P CB 1.368 33.083 31.700 0.025 0.000 1.454 9 L N -1.999 119.248 121.223 0.039 0.000 2.470 9 L HA 0.187 4.527 4.340 -0.001 0.000 0.219 9 L C 1.465 178.357 176.870 0.036 0.000 1.071 9 L CA 0.687 55.551 54.840 0.039 0.000 0.850 9 L CB 0.139 42.218 42.059 0.033 0.000 1.040 9 L HN 0.353 nan 8.230 nan 0.000 0.475 10 S N -0.347 115.374 115.700 0.034 0.000 2.595 10 S HA 0.739 5.208 4.470 -0.001 0.000 0.281 10 S C -1.487 173.137 174.600 0.039 0.000 1.117 10 S CA -0.443 57.781 58.200 0.040 0.000 0.873 10 S CB 1.983 65.201 63.200 0.031 0.000 1.108 10 S HN -0.012 nan 8.310 nan 0.000 0.477 11 L N 2.881 124.135 121.223 0.052 0.000 2.611 11 L HA 0.589 4.928 4.340 -0.001 0.000 0.260 11 L C -1.212 175.697 176.870 0.064 0.000 0.924 11 L CA 0.098 54.963 54.840 0.041 0.000 0.901 11 L CB 2.123 44.191 42.059 0.015 0.000 1.369 11 L HN 0.769 nan 8.230 nan 0.000 0.415 12 S N 3.330 119.069 115.700 0.064 0.000 2.596 12 S HA 0.857 5.326 4.470 -0.001 0.000 0.318 12 S C -0.953 173.685 174.600 0.063 0.000 1.097 12 S CA -0.664 57.592 58.200 0.093 0.000 1.080 12 S CB 1.666 64.948 63.200 0.137 0.000 0.991 12 S HN 0.672 nan 8.310 nan 0.000 0.471 13 V N 2.591 122.533 119.914 0.047 0.000 2.864 13 V HA 0.739 4.859 4.120 -0.001 0.000 0.314 13 V C -0.275 175.827 176.094 0.012 0.000 1.073 13 V CA -0.497 61.812 62.300 0.016 0.000 0.956 13 V CB 2.383 34.197 31.823 -0.016 0.000 1.023 13 V HN 1.056 nan 8.190 nan 0.000 0.435 14 S N 5.139 120.838 115.700 -0.001 0.000 2.586 14 S HA 0.571 5.041 4.470 -0.001 0.000 0.274 14 S C -0.198 174.386 174.600 -0.026 0.000 1.281 14 S CA -0.527 57.665 58.200 -0.013 0.000 1.035 14 S CB 1.051 64.245 63.200 -0.010 0.000 0.962 14 S HN 0.671 nan 8.310 nan 0.000 0.512 15 L N 1.898 123.102 121.223 -0.033 0.000 2.529 15 L HA 0.140 4.479 4.340 -0.001 0.000 0.287 15 L C 1.694 178.542 176.870 -0.036 0.000 1.241 15 L CA 0.785 55.604 54.840 -0.035 0.000 0.857 15 L CB -0.499 41.538 42.059 -0.037 0.000 1.113 15 L HN 1.090 nan 8.230 nan 0.000 0.504 16 G N 1.406 110.182 108.800 -0.042 0.000 2.284 16 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.261 16 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.261 16 G C 0.167 175.037 174.900 -0.051 0.000 0.997 16 G CA 0.353 45.427 45.100 -0.043 0.000 0.621 16 G HN 0.656 nan 8.290 nan 0.000 0.534 17 D N -0.017 120.353 120.400 -0.051 0.000 2.433 17 D HA 0.551 5.191 4.640 -0.001 0.000 0.255 17 D C 0.614 176.866 176.300 -0.079 0.000 1.226 17 D CA 0.046 54.013 54.000 -0.055 0.000 1.015 17 D CB 0.429 41.204 40.800 -0.042 0.000 1.091 17 D HN 0.430 nan 8.370 nan 0.000 0.527 18 Q N -0.254 119.498 119.800 -0.080 0.000 2.309 18 Q HA 0.663 5.003 4.340 -0.001 0.000 0.264 18 Q C -1.748 174.188 176.000 -0.107 0.000 1.008 18 Q CA -0.910 54.829 55.803 -0.107 0.000 0.853 18 Q CB 1.584 30.264 28.738 -0.096 0.000 1.314 18 Q HN 0.446 nan 8.270 nan 0.000 0.448 19 A N 2.173 124.905 122.820 -0.147 0.000 2.374 19 A HA 0.722 5.041 4.320 -0.001 0.000 0.317 19 A C -1.200 176.274 177.584 -0.182 0.000 1.094 19 A CA -0.567 51.380 52.037 -0.150 0.000 0.765 19 A CB 2.152 21.047 19.000 -0.174 0.000 1.268 19 A HN 0.560 nan 8.150 nan 0.000 0.438 20 S N 1.731 117.338 115.700 -0.156 0.000 2.672 20 S HA 0.631 5.100 4.470 -0.001 0.000 0.291 20 S C -1.060 173.451 174.600 -0.148 0.000 1.145 20 S CA -0.545 57.559 58.200 -0.160 0.000 1.013 20 S CB 0.225 63.363 63.200 -0.103 0.000 1.017 20 S HN 0.516 nan 8.310 nan 0.000 0.487 21 I N 3.328 123.770 120.570 -0.215 0.000 2.441 21 I HA 0.503 4.672 4.170 -0.001 0.000 0.295 21 I C 0.376 176.498 176.117 0.008 0.000 0.994 21 I CA -0.547 60.674 61.300 -0.131 0.000 1.144 21 I CB 1.664 39.520 38.000 -0.240 0.000 1.314 21 I HN 0.615 nan 8.210 nan 0.000 0.445 22 S N 4.489 120.287 115.700 0.163 0.000 2.532 22 S HA 0.604 5.073 4.470 -0.001 0.000 0.301 22 S C -1.087 173.735 174.600 0.370 0.000 1.083 22 S CA -0.384 57.970 58.200 0.257 0.000 1.025 22 S CB 1.387 64.669 63.200 0.137 0.000 1.056 22 S HN 0.785 nan 8.310 nan 0.000 0.494 23 c N 4.777 123.607 118.600 0.384 0.000 2.432 23 c HA 0.767 5.336 4.570 -0.001 0.000 0.334 23 c C -0.666 173.556 174.090 0.220 0.000 1.155 23 c CA -0.598 55.879 56.329 0.247 0.000 1.335 23 c CB 0.611 43.157 42.510 0.059 0.000 1.964 23 c HN 1.032 nan 8.230 nan 0.000 0.444 24 R N 2.984 123.570 120.500 0.144 0.000 2.540 24 R HA 0.697 5.036 4.340 -0.001 0.000 0.287 24 R C -0.452 175.920 176.300 0.120 0.000 0.980 24 R CA 0.137 56.308 56.100 0.118 0.000 0.966 24 R CB 1.550 31.892 30.300 0.071 0.000 1.106 24 R HN 0.760 nan 8.270 nan 0.000 0.480 25 S N 0.785 116.563 115.700 0.131 0.000 2.478 25 S HA 0.217 4.686 4.470 -0.001 0.000 0.312 25 S C 0.635 175.276 174.600 0.069 0.000 1.094 25 S CA -0.275 57.999 58.200 0.125 0.000 1.081 25 S CB 0.949 64.287 63.200 0.230 0.000 1.007 25 S HN 0.716 nan 8.310 nan 0.000 0.475 26 S N 3.846 119.570 115.700 0.040 0.000 2.507 26 S HA 0.112 4.581 4.470 -0.001 0.000 0.235 26 S C 0.440 175.037 174.600 -0.003 0.000 0.988 26 S CA 0.300 58.508 58.200 0.013 0.000 0.944 26 S CB -0.247 62.954 63.200 0.001 0.000 0.762 26 S HN 0.781 nan 8.310 nan 0.000 0.526 27 Q N 0.612 120.414 119.800 0.002 0.000 2.379 27 Q HA 0.435 4.774 4.340 -0.001 0.000 0.278 27 Q C -1.166 174.880 176.000 0.077 0.000 1.068 27 Q CA -0.569 55.224 55.803 -0.016 0.000 0.816 27 Q CB 2.101 30.745 28.738 -0.156 0.000 1.387 27 Q HN 0.250 nan 8.270 nan 0.000 0.413 28 S N 1.189 116.948 115.700 0.099 0.000 2.552 28 S HA 0.067 4.536 4.470 -0.001 0.000 0.289 28 S C 0.611 175.389 174.600 0.297 0.000 1.304 28 S CA -0.055 58.246 58.200 0.167 0.000 1.063 28 S CB 0.187 63.461 63.200 0.124 0.000 0.848 28 S HN 0.573 nan 8.310 nan 0.000 0.499 29 L N 4.901 126.311 121.223 0.313 0.000 2.653 29 L HA 0.228 4.567 4.340 -0.001 0.000 0.231 29 L C -0.080 176.908 176.870 0.196 0.000 1.153 29 L CA -0.331 54.679 54.840 0.284 0.000 0.933 29 L CB 0.099 42.262 42.059 0.174 0.000 1.175 29 L HN 0.448 nan 8.230 nan 0.000 0.473 30 V N 0.502 120.531 119.914 0.191 0.000 2.403 30 V HA -0.062 4.057 4.120 -0.001 0.000 0.265 30 V C 0.500 176.668 176.094 0.123 0.000 1.034 30 V CA -0.196 62.187 62.300 0.138 0.000 1.036 30 V CB -0.469 31.420 31.823 0.110 0.000 1.032 30 V HN 0.288 nan 8.190 nan 0.000 0.478 31 H N 4.003 123.116 119.070 0.072 0.000 2.771 31 H HA 0.060 4.615 4.556 -0.001 0.000 0.364 31 H C 1.653 177.027 175.328 0.076 0.000 1.133 31 H CA 0.681 56.779 56.048 0.085 0.000 1.423 31 H CB 1.148 31.062 29.762 0.253 0.000 1.425 31 H HN 0.730 nan 8.280 nan 0.000 0.606 32 S N 1.985 117.466 115.700 -0.365 0.000 2.465 32 S HA -0.240 4.230 4.470 -0.001 0.000 0.241 32 S C 1.395 176.087 174.600 0.155 0.000 1.000 32 S CA 1.084 59.228 58.200 -0.092 0.000 0.964 32 S CB -0.404 62.690 63.200 -0.177 0.000 0.763 32 S HN 0.864 nan 8.310 nan 0.000 0.512 33 N N 1.127 120.132 118.700 0.507 0.000 2.461 33 N HA 0.278 5.017 4.740 -0.001 0.000 0.188 33 N C 1.274 176.898 175.510 0.190 0.000 1.134 33 N CA 0.807 54.052 53.050 0.325 0.000 0.878 33 N CB -0.352 38.313 38.487 0.297 0.000 0.972 33 N HN 0.545 nan 8.380 nan 0.000 0.456 34 G N -0.719 108.186 108.800 0.174 0.000 2.308 34 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.221 34 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.221 34 G C -0.093 174.827 174.900 0.033 0.000 1.032 34 G CA -0.101 45.050 45.100 0.085 0.000 0.623 34 G HN 0.446 nan 8.290 nan 0.000 0.506 35 N N 0.972 119.667 118.700 -0.009 0.000 2.444 35 N HA 0.441 5.181 4.740 -0.001 0.000 0.255 35 N C -0.553 174.774 175.510 -0.304 0.000 1.255 35 N CA 0.817 53.699 53.050 -0.280 0.000 0.933 35 N CB 0.794 38.879 38.487 -0.670 0.000 1.143 35 N HN 0.177 nan 8.380 nan 0.000 0.453 36 T N 2.129 116.442 114.554 -0.401 0.000 2.912 36 T HA 0.246 4.595 4.350 -0.001 0.000 0.326 36 T C -0.579 173.915 174.700 -0.343 0.000 1.080 36 T CA -0.357 61.615 62.100 -0.212 0.000 1.000 36 T CB -0.334 68.519 68.868 -0.026 0.000 1.008 36 T HN 0.233 nan 8.240 nan 0.000 0.473 37 Y N 3.743 124.029 120.300 -0.023 0.000 2.636 37 Y HA 0.485 5.034 4.550 -0.001 0.000 0.334 37 Y C 0.075 175.867 175.900 -0.179 0.000 1.286 37 Y CA -0.987 57.119 58.100 0.009 0.000 1.688 37 Y CB -0.058 38.437 38.460 0.058 0.000 1.662 37 Y HN 0.451 nan 8.280 nan 0.000 0.465 38 L N 4.552 125.619 121.223 -0.260 0.000 2.356 38 L HA 0.621 4.960 4.340 -0.001 0.000 0.277 38 L C -1.009 175.532 176.870 -0.549 0.000 0.996 38 L CA -0.357 54.062 54.840 -0.702 0.000 0.822 38 L CB 0.887 42.316 42.059 -1.050 0.000 1.256 38 L HN 0.396 nan 8.230 nan 0.000 0.413 39 H N 1.500 120.317 119.070 -0.421 0.000 2.894 39 H HA 0.451 5.006 4.556 -0.001 0.000 0.368 39 H C -1.849 173.159 175.328 -0.533 0.000 1.181 39 H CA -0.940 54.885 56.048 -0.372 0.000 1.146 39 H CB 0.799 30.368 29.762 -0.321 0.000 1.839 39 H HN 0.621 nan 8.280 nan 0.000 0.557 40 W N 0.709 121.909 121.300 -0.167 0.000 2.587 40 W HA 0.478 5.137 4.660 -0.001 0.000 0.324 40 W C -1.042 175.304 176.519 -0.289 0.000 1.040 40 W CA -0.530 56.755 57.345 -0.100 0.000 1.222 40 W CB 1.141 30.600 29.460 -0.001 0.000 1.381 40 W HN 0.371 nan 8.180 nan 0.000 0.483 41 Y N 3.149 123.659 120.300 0.349 0.000 2.509 41 Y HA 0.609 5.158 4.550 -0.001 0.000 0.341 41 Y C -0.168 175.880 175.900 0.247 0.000 1.038 41 Y CA -1.342 56.892 58.100 0.224 0.000 1.089 41 Y CB 1.687 40.285 38.460 0.232 0.000 1.241 41 Y HN 0.131 nan 8.280 nan 0.000 0.468 42 L N 3.638 124.988 121.223 0.213 0.000 2.349 42 L HA 0.482 4.822 4.340 -0.001 0.000 0.278 42 L C -1.354 175.586 176.870 0.117 0.000 0.996 42 L CA -0.579 54.242 54.840 -0.033 0.000 0.825 42 L CB 1.769 43.721 42.059 -0.178 0.000 1.243 42 L HN 0.827 nan 8.230 nan 0.000 0.412 43 Q N 4.871 124.752 119.800 0.134 0.000 2.400 43 Q HA 0.326 4.665 4.340 -0.001 0.000 0.255 43 Q C -0.996 175.059 176.000 0.092 0.000 1.008 43 Q CA -0.557 55.350 55.803 0.174 0.000 0.841 43 Q CB 1.207 30.139 28.738 0.323 0.000 1.220 43 Q HN 0.577 nan 8.270 nan 0.000 0.474 44 K N 4.393 124.837 120.400 0.073 0.000 2.270 44 K HA 0.279 4.599 4.320 -0.001 0.000 0.276 44 K C -2.397 174.241 176.600 0.063 0.000 1.023 44 K CA -1.783 54.537 56.287 0.056 0.000 0.955 44 K CB 0.587 33.117 32.500 0.048 0.000 0.975 44 K HN 0.443 nan 8.250 nan 0.000 0.471 45 P HA -0.156 nan 4.420 nan 0.000 0.257 45 P C 0.526 177.855 177.300 0.048 0.000 1.162 45 P CA 1.279 64.416 63.100 0.062 0.000 0.762 45 P CB 0.254 31.987 31.700 0.055 0.000 0.753 46 G N 1.875 110.705 108.800 0.050 0.000 2.184 46 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.264 46 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.264 46 G C 0.230 175.148 174.900 0.031 0.000 0.975 46 G CA 0.039 45.161 45.100 0.036 0.000 0.642 46 G HN 0.561 nan 8.290 nan 0.000 0.536 47 Q N -0.320 119.504 119.800 0.039 0.000 2.527 47 Q HA 0.715 5.054 4.340 -0.001 0.000 0.220 47 Q C 0.291 176.313 176.000 0.035 0.000 1.014 47 Q CA -0.156 55.668 55.803 0.036 0.000 0.978 47 Q CB 1.404 30.169 28.738 0.045 0.000 1.245 47 Q HN 0.562 nan 8.270 nan 0.000 0.513 48 S N -0.444 115.276 115.700 0.033 0.000 2.578 48 S HA 0.586 5.055 4.470 -0.001 0.000 0.301 48 S C -2.685 171.943 174.600 0.046 0.000 1.091 48 S CA -1.683 56.525 58.200 0.014 0.000 1.032 48 S CB 1.204 64.399 63.200 -0.009 0.000 1.064 48 S HN 0.231 nan 8.310 nan 0.000 0.508 49 P HA 0.057 nan 4.420 nan 0.000 0.263 49 P C -0.830 176.579 177.300 0.182 0.000 1.168 49 P CA 0.295 63.450 63.100 0.092 0.000 0.759 49 P CB 0.244 31.888 31.700 -0.093 0.000 0.782 50 K N 2.887 123.451 120.400 0.273 0.000 2.376 50 K HA 0.329 4.648 4.320 -0.001 0.000 0.257 50 K C -0.584 176.128 176.600 0.187 0.000 0.939 50 K CA -1.193 55.260 56.287 0.276 0.000 0.809 50 K CB 1.607 34.327 32.500 0.367 0.000 1.121 50 K HN 0.292 nan 8.250 nan 0.000 0.425 51 L N 4.429 125.684 121.223 0.054 0.000 2.562 51 L HA 0.036 4.376 4.340 -0.001 0.000 0.271 51 L C 0.780 177.467 176.870 -0.306 0.000 1.167 51 L CA 0.533 55.153 54.840 -0.367 0.000 0.917 51 L CB -0.130 41.442 42.059 -0.811 0.000 1.187 51 L HN 0.796 nan 8.230 nan 0.000 0.482 52 L N 5.502 126.418 121.223 -0.511 0.000 2.269 52 L HA 0.425 4.765 4.340 -0.001 0.000 0.200 52 L C 0.182 176.892 176.870 -0.266 0.000 1.069 52 L CA 0.281 54.619 54.840 -0.836 0.000 0.804 52 L CB 0.394 41.883 42.059 -0.951 0.000 0.987 52 L HN 0.564 nan 8.230 nan 0.000 0.468 53 I N -0.684 119.845 120.570 -0.070 0.000 2.752 53 I HA 0.241 4.410 4.170 -0.001 0.000 0.295 53 I C -1.658 174.548 176.117 0.149 0.000 1.219 53 I CA -0.887 60.469 61.300 0.093 0.000 1.030 53 I CB 2.319 40.395 38.000 0.127 0.000 1.259 53 I HN 0.010 nan 8.210 nan 0.000 0.423 54 Y N 3.571 123.864 120.300 -0.013 0.000 2.545 54 Y HA 0.577 5.127 4.550 -0.001 0.000 0.348 54 Y C -0.216 175.693 175.900 0.014 0.000 1.002 54 Y CA -1.757 56.326 58.100 -0.029 0.000 1.039 54 Y CB 1.304 39.651 38.460 -0.189 0.000 1.271 54 Y HN 0.500 nan 8.280 nan 0.000 0.467 55 K N 2.569 123.024 120.400 0.092 0.000 3.162 55 K HA -0.203 4.117 4.320 -0.001 0.000 0.268 55 K C 0.380 176.903 176.600 -0.128 0.000 1.062 55 K CA 0.823 57.060 56.287 -0.085 0.000 0.769 55 K CB -2.061 30.344 32.500 -0.158 0.000 1.274 55 K HN 1.097 nan 8.250 nan 0.000 0.478 56 V N -3.100 116.764 119.914 -0.082 0.000 0.481 56 V HA -0.438 3.682 4.120 -0.001 0.000 0.092 56 V C 1.118 177.257 176.094 0.074 0.000 2.400 56 V CA 2.737 65.044 62.300 0.012 0.000 3.646 56 V CB -1.484 30.379 31.823 0.068 0.000 0.927 56 V HN 0.877 nan 8.190 nan 0.000 0.973 57 S N -2.129 113.554 115.700 -0.028 0.000 2.960 57 S HA 0.428 4.898 4.470 -0.001 0.000 0.256 57 S C -0.001 174.533 174.600 -0.111 0.000 1.017 57 S CA 0.443 58.626 58.200 -0.028 0.000 1.144 57 S CB 1.120 64.318 63.200 -0.004 0.000 1.109 57 S HN 0.645 nan 8.310 nan 0.000 0.638 58 S N 2.770 118.296 115.700 -0.289 0.000 2.475 58 S HA 0.440 4.909 4.470 -0.001 0.000 0.281 58 S C 0.118 174.568 174.600 -0.250 0.000 1.198 58 S CA -0.665 57.286 58.200 -0.415 0.000 1.063 58 S CB 0.705 63.333 63.200 -0.952 0.000 0.972 58 S HN 0.387 nan 8.310 nan 0.000 0.486 59 R N 1.583 122.073 120.500 -0.016 0.000 2.441 59 R HA 0.340 4.680 4.340 -0.001 0.000 0.284 59 R C -0.384 176.111 176.300 0.326 0.000 1.070 59 R CA -0.242 55.943 56.100 0.141 0.000 1.047 59 R CB 0.514 30.893 30.300 0.131 0.000 1.016 59 R HN 0.499 nan 8.270 nan 0.000 0.477 60 F N 0.186 120.242 119.950 0.176 0.000 2.362 60 F HA 0.188 4.714 4.527 -0.001 0.000 0.340 60 F C 1.513 177.412 175.800 0.165 0.000 1.088 60 F CA -0.234 57.877 58.000 0.185 0.000 1.096 60 F CB 0.718 39.776 39.000 0.097 0.000 1.486 60 F HN 0.556 nan 8.300 nan 0.000 0.500 61 S N 0.877 116.202 115.700 -0.626 0.000 2.066 61 S HA -0.311 4.158 4.470 -0.001 0.000 0.529 61 S C 1.544 176.114 174.600 -0.050 0.000 0.923 61 S CA 1.826 59.804 58.200 -0.370 0.000 3.312 61 S CB -1.511 61.489 63.200 -0.333 0.000 2.307 61 S HN 0.979 nan 8.310 nan 0.000 0.511 62 G N 1.265 110.075 108.800 0.017 0.000 2.879 62 G HA2 0.002 3.961 3.960 -0.001 0.000 0.200 62 G HA3 0.002 3.961 3.960 -0.001 0.000 0.200 62 G C 0.036 174.925 174.900 -0.018 0.000 1.437 62 G CA 0.464 45.518 45.100 -0.077 0.000 0.835 62 G HN 0.483 nan 8.290 nan 0.000 0.640 63 F N 2.794 122.668 119.950 -0.127 0.000 1.859 63 F HA -0.094 4.432 4.527 -0.001 0.000 0.456 63 F C -1.027 174.766 175.800 -0.012 0.000 0.847 63 F CA -0.072 57.774 58.000 -0.256 0.000 0.947 63 F CB -1.082 37.626 39.000 -0.487 0.000 0.737 63 F HN 0.148 nan 8.300 nan 0.000 0.516 64 P HA -0.012 nan 4.420 nan 0.000 0.275 64 P C 0.602 178.100 177.300 0.331 0.000 1.270 64 P CA -0.079 63.176 63.100 0.258 0.000 0.791 64 P CB 0.626 32.457 31.700 0.218 0.000 1.089 65 D N 0.195 120.711 120.400 0.193 0.000 2.392 65 D HA -0.160 4.479 4.640 -0.001 0.000 0.228 65 D C 1.280 177.651 176.300 0.119 0.000 1.003 65 D CA 0.577 54.665 54.000 0.146 0.000 0.917 65 D CB -0.322 40.525 40.800 0.079 0.000 0.890 65 D HN 0.457 nan 8.370 nan 0.000 0.532 66 R N -0.588 119.986 120.500 0.124 0.000 2.313 66 R HA 0.098 4.437 4.340 -0.001 0.000 0.199 66 R C -0.296 175.891 176.300 -0.188 0.000 0.958 66 R CA -0.121 55.946 56.100 -0.056 0.000 1.047 66 R CB -0.485 29.738 30.300 -0.129 0.000 0.955 66 R HN 0.006 nan 8.270 nan 0.000 0.481 67 F N 1.769 121.745 119.950 0.044 0.000 2.426 67 F HA 0.340 4.866 4.527 -0.001 0.000 0.348 67 F C 0.100 175.894 175.800 -0.010 0.000 1.124 67 F CA -0.608 57.409 58.000 0.028 0.000 1.008 67 F CB 1.974 41.054 39.000 0.132 0.000 1.139 67 F HN 0.052 nan 8.300 nan 0.000 0.452 68 S N 1.994 117.734 115.700 0.067 0.000 2.564 68 S HA 0.942 5.411 4.470 -0.001 0.000 0.274 68 S C -0.739 173.838 174.600 -0.038 0.000 1.124 68 S CA -0.789 57.425 58.200 0.023 0.000 0.869 68 S CB 1.907 65.106 63.200 -0.001 0.000 1.105 68 S HN 0.882 nan 8.310 nan 0.000 0.472 69 G N 0.626 109.425 108.800 -0.002 0.000 2.524 69 G HA2 0.742 4.701 3.960 -0.001 0.000 0.310 69 G HA3 0.742 4.701 3.960 -0.001 0.000 0.310 69 G C -0.799 174.154 174.900 0.088 0.000 1.279 69 G CA -0.568 44.548 45.100 0.026 0.000 0.974 69 G HN 1.568 nan 8.290 nan 0.000 0.484 70 S N -0.682 115.107 115.700 0.150 0.000 2.625 70 S HA 0.974 5.443 4.470 -0.001 0.000 0.271 70 S C -0.110 174.647 174.600 0.261 0.000 1.161 70 S CA -0.173 58.120 58.200 0.157 0.000 0.820 70 S CB 1.806 65.049 63.200 0.071 0.000 1.137 70 S HN 2.515 nan 8.310 nan 0.000 0.470 71 G N -0.060 108.856 108.800 0.193 0.000 2.359 71 G HA2 0.513 4.472 3.960 -0.001 0.000 0.303 71 G HA3 0.513 4.472 3.960 -0.001 0.000 0.303 71 G C -0.800 174.109 174.900 0.015 0.000 1.293 71 G CA 0.159 45.292 45.100 0.054 0.000 0.964 71 G HN 2.335 nan 8.290 nan 0.000 0.531 72 S N -1.859 113.567 115.700 -0.456 0.000 2.611 72 S HA 0.852 5.321 4.470 -0.001 0.000 0.270 72 S C 1.111 175.469 174.600 -0.404 0.000 1.131 72 S CA 0.704 58.803 58.200 -0.169 0.000 0.826 72 S CB 1.128 64.301 63.200 -0.046 0.000 1.095 72 S HN 3.013 nan 8.310 nan 0.000 0.461 73 G N 1.747 110.522 108.800 -0.041 0.000 2.815 73 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.326 73 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.326 73 G C 0.943 175.841 174.900 -0.004 0.000 1.191 73 G CA 2.017 47.108 45.100 -0.015 0.000 0.965 73 G HN 2.357 nan 8.290 nan 0.000 0.564 74 T N -2.695 111.742 114.554 -0.195 0.000 3.004 74 T HA 0.389 4.738 4.350 -0.001 0.000 0.266 74 T C 0.179 174.723 174.700 -0.259 0.000 0.986 74 T CA 1.118 63.177 62.100 -0.069 0.000 0.902 74 T CB 0.740 69.611 68.868 0.005 0.000 1.118 74 T HN 0.644 nan 8.240 nan 0.000 0.522 75 D N 0.273 120.302 120.400 -0.618 0.000 2.278 75 D HA 0.527 5.166 4.640 -0.001 0.000 0.245 75 D C -1.446 174.357 176.300 -0.828 0.000 1.052 75 D CA -0.450 53.279 54.000 -0.452 0.000 0.834 75 D CB 1.283 41.940 40.800 -0.238 0.000 1.194 75 D HN 0.191 nan 8.370 nan 0.000 0.481 76 F N 0.536 120.550 119.950 0.106 0.000 2.599 76 F HA 0.384 4.910 4.527 -0.001 0.000 0.311 76 F C 0.293 176.253 175.800 0.266 0.000 1.076 76 F CA -0.653 57.452 58.000 0.175 0.000 0.937 76 F CB 2.585 41.693 39.000 0.179 0.000 1.282 76 F HN -0.006 nan 8.300 nan 0.000 0.460 77 T N 2.835 117.634 114.554 0.408 0.000 2.893 77 T HA 0.604 4.953 4.350 -0.001 0.000 0.293 77 T C -1.842 172.856 174.700 -0.003 0.000 1.027 77 T CA -0.515 61.706 62.100 0.201 0.000 0.988 77 T CB 1.951 70.856 68.868 0.063 0.000 1.043 77 T HN 0.455 nan 8.240 nan 0.000 0.461 78 L N 3.052 124.043 121.223 -0.387 0.000 2.356 78 L HA 0.659 4.999 4.340 -0.001 0.000 0.277 78 L C -1.001 175.599 176.870 -0.449 0.000 0.996 78 L CA -0.321 54.085 54.840 -0.724 0.000 0.822 78 L CB 1.007 42.035 42.059 -1.718 0.000 1.256 78 L HN 0.484 nan 8.230 nan 0.000 0.413 79 K N 6.411 126.628 120.400 -0.304 0.000 2.323 79 K HA 0.565 4.885 4.320 -0.001 0.000 0.259 79 K C -1.102 175.340 176.600 -0.263 0.000 0.947 79 K CA -0.450 55.693 56.287 -0.240 0.000 0.819 79 K CB 2.027 34.434 32.500 -0.155 0.000 1.109 79 K HN 0.563 nan 8.250 nan 0.000 0.429 80 I N 2.779 123.159 120.570 -0.317 0.000 2.347 80 I HA 0.119 4.288 4.170 -0.001 0.000 0.283 80 I C -0.250 175.665 176.117 -0.337 0.000 1.058 80 I CA -0.375 60.660 61.300 -0.443 0.000 1.202 80 I CB 1.330 39.048 38.000 -0.470 0.000 1.386 80 I HN 0.505 nan 8.210 nan 0.000 0.475 81 S N 5.724 121.244 115.700 -0.301 0.000 2.565 81 S HA 0.322 4.791 4.470 -0.001 0.000 0.276 81 S C 0.340 174.822 174.600 -0.196 0.000 1.326 81 S CA -0.575 57.507 58.200 -0.197 0.000 1.045 81 S CB 0.567 63.684 63.200 -0.138 0.000 0.918 81 S HN 0.600 nan 8.310 nan 0.000 0.505 82 R N 0.343 120.763 120.500 -0.133 0.000 2.939 82 R HA -0.137 4.202 4.340 -0.001 0.000 0.255 82 R C -0.496 175.733 176.300 -0.119 0.000 0.882 82 R CA -0.182 55.856 56.100 -0.103 0.000 0.658 82 R CB -2.021 28.233 30.300 -0.077 0.000 1.447 82 R HN 0.409 nan 8.270 nan 0.000 0.506 83 V N 1.433 121.278 119.914 -0.115 0.000 3.061 83 V HA -0.092 4.027 4.120 -0.001 0.000 0.306 83 V C 1.242 177.306 176.094 -0.050 0.000 1.118 83 V CA 0.937 63.179 62.300 -0.096 0.000 1.231 83 V CB 0.815 32.598 31.823 -0.067 0.000 0.956 83 V HN 0.485 nan 8.190 nan 0.000 0.499 84 E N 0.778 120.969 120.200 -0.015 0.000 2.431 84 E HA 0.649 4.998 4.350 -0.001 0.000 0.268 84 E C 0.726 177.341 176.600 0.026 0.000 0.953 84 E CA -0.317 56.088 56.400 0.008 0.000 0.810 84 E CB 1.935 31.653 29.700 0.029 0.000 1.369 84 E HN 0.569 nan 8.360 nan 0.000 0.440 85 A N 0.658 123.486 122.820 0.013 0.000 1.929 85 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 85 A C 1.665 179.269 177.584 0.033 0.000 1.176 85 A CA 1.810 53.850 52.037 0.006 0.000 0.628 85 A CB -0.635 18.353 19.000 -0.020 0.000 0.816 85 A HN 0.636 nan 8.150 nan 0.000 0.444 86 E N 0.565 120.792 120.200 0.046 0.000 2.515 86 E HA -0.130 4.219 4.350 -0.001 0.000 0.201 86 E C 0.374 177.051 176.600 0.130 0.000 1.071 86 E CA 1.312 57.747 56.400 0.058 0.000 0.880 86 E CB -0.282 29.438 29.700 0.033 0.000 0.828 86 E HN 0.513 nan 8.360 nan 0.000 0.540 87 D N 0.984 121.493 120.400 0.182 0.000 2.333 87 D HA 0.046 4.686 4.640 -0.001 0.000 0.208 87 D C 1.085 177.574 176.300 0.315 0.000 0.984 87 D CA 0.108 54.304 54.000 0.327 0.000 0.873 87 D CB -0.185 40.803 40.800 0.314 0.000 0.935 87 D HN 0.433 nan 8.370 nan 0.000 0.521 88 L N -0.535 120.799 121.223 0.185 0.000 2.506 88 L HA 0.414 4.754 4.340 -0.001 0.000 0.281 88 L C 0.552 177.511 176.870 0.150 0.000 1.228 88 L CA 0.277 55.216 54.840 0.166 0.000 0.850 88 L CB 0.394 42.501 42.059 0.079 0.000 1.110 88 L HN 0.193 nan 8.230 nan 0.000 0.496 89 G N 2.126 111.021 108.800 0.159 0.000 2.320 89 G HA2 0.215 4.174 3.960 -0.001 0.000 0.274 89 G HA3 0.215 4.174 3.960 -0.001 0.000 0.274 89 G C -1.606 173.350 174.900 0.094 0.000 1.324 89 G CA -0.314 44.835 45.100 0.082 0.000 0.957 89 G HN 0.689 nan 8.290 nan 0.000 0.481 90 V N 0.927 120.845 119.914 0.008 0.000 2.409 90 V HA 0.581 4.700 4.120 -0.001 0.000 0.291 90 V C -1.060 174.958 176.094 -0.127 0.000 1.020 90 V CA -0.655 61.623 62.300 -0.035 0.000 0.848 90 V CB 1.025 32.790 31.823 -0.098 0.000 0.990 90 V HN 0.579 nan 8.190 nan 0.000 0.430 91 Y N 4.728 124.997 120.300 -0.051 0.000 2.320 91 Y HA 0.664 5.214 4.550 -0.001 0.000 0.334 91 Y C -0.197 175.724 175.900 0.036 0.000 1.055 91 Y CA -0.694 57.490 58.100 0.139 0.000 1.143 91 Y CB 1.122 39.715 38.460 0.222 0.000 1.193 91 Y HN 0.492 nan 8.280 nan 0.000 0.477 92 F N 1.899 122.143 119.950 0.489 0.000 2.522 92 F HA 0.629 5.156 4.527 -0.001 0.000 0.324 92 F C -0.005 175.950 175.800 0.259 0.000 1.077 92 F CA -1.206 57.017 58.000 0.372 0.000 0.944 92 F CB 1.210 40.419 39.000 0.349 0.000 1.175 92 F HN 0.522 nan 8.300 nan 0.000 0.468 93 c N -0.007 118.645 118.600 0.086 0.000 2.401 93 c HA 0.932 5.501 4.570 -0.001 0.000 0.356 93 c C -0.092 173.827 174.090 -0.284 0.000 1.192 93 c CA -0.900 55.097 56.329 -0.552 0.000 2.028 93 c CB 1.074 42.887 42.510 -1.161 0.000 2.344 93 c HN 0.859 nan 8.230 nan 0.000 0.525 94 S N 0.461 115.844 115.700 -0.528 0.000 2.565 94 S HA 0.716 5.186 4.470 -0.001 0.000 0.269 94 S C -1.742 172.358 174.600 -0.834 0.000 1.153 94 S CA -0.377 57.442 58.200 -0.635 0.000 0.835 94 S CB 1.771 64.555 63.200 -0.693 0.000 1.122 94 S HN 1.118 nan 8.310 nan 0.000 0.462 95 Q N 0.989 120.433 119.800 -0.593 0.000 2.375 95 Q HA 0.778 5.117 4.340 -0.001 0.000 0.271 95 Q C -0.810 175.092 176.000 -0.163 0.000 1.074 95 Q CA -0.567 54.981 55.803 -0.424 0.000 0.808 95 Q CB 1.764 30.395 28.738 -0.178 0.000 1.327 95 Q HN 0.293 nan 8.270 nan 0.000 0.441 96 S N 1.214 116.910 115.700 -0.008 0.000 2.730 96 S HA 0.110 4.579 4.470 -0.001 0.000 0.244 96 S C 0.501 175.181 174.600 0.132 0.000 1.022 96 S CA 0.029 58.256 58.200 0.045 0.000 1.014 96 S CB 0.419 63.532 63.200 -0.145 0.000 0.963 96 S HN 0.774 nan 8.310 nan 0.000 0.540 97 T N 1.674 116.304 114.554 0.127 0.000 2.851 97 T HA 0.041 4.390 4.350 -0.001 0.000 0.262 97 T C 0.473 175.098 174.700 -0.126 0.000 1.043 97 T CA 1.067 63.190 62.100 0.037 0.000 1.140 97 T CB -0.060 68.762 68.868 -0.078 0.000 0.872 97 T HN 0.430 nan 8.240 nan 0.000 0.446 98 H N -0.119 119.064 119.070 0.188 0.000 2.533 98 H HA 0.601 5.156 4.556 -0.001 0.000 0.343 98 H C -0.806 174.547 175.328 0.041 0.000 1.160 98 H CA -0.593 55.516 56.048 0.100 0.000 1.218 98 H CB 1.546 31.342 29.762 0.057 0.000 1.566 98 H HN -0.030 nan 8.280 nan 0.000 0.522 99 V N 4.320 124.246 119.914 0.021 0.000 2.459 99 V HA 0.187 4.306 4.120 -0.001 0.000 0.295 99 V C -1.536 174.487 176.094 -0.118 0.000 1.029 99 V CA -1.379 60.772 62.300 -0.248 0.000 0.874 99 V CB 1.657 33.259 31.823 -0.368 0.000 0.985 99 V HN 0.721 nan 8.190 nan 0.000 0.438 100 P HA 0.199 nan 4.420 nan 0.000 0.270 100 P C -0.652 176.602 177.300 -0.077 0.000 1.223 100 P CA -0.170 62.817 63.100 -0.188 0.000 0.785 100 P CB 0.508 32.167 31.700 -0.068 0.000 0.923 101 F N 0.591 120.577 119.950 0.059 0.000 2.443 101 F HA 0.250 4.776 4.527 -0.001 0.000 0.353 101 F C 1.495 177.341 175.800 0.077 0.000 1.101 101 F CA -0.096 57.928 58.000 0.041 0.000 1.226 101 F CB 0.964 39.994 39.000 0.051 0.000 1.140 101 F HN 0.311 nan 8.300 nan 0.000 0.557 102 T N -0.148 114.511 114.554 0.176 0.000 2.916 102 T HA 0.710 5.059 4.350 -0.001 0.000 0.292 102 T C -1.010 173.670 174.700 -0.033 0.000 1.055 102 T CA -0.840 61.362 62.100 0.169 0.000 1.009 102 T CB 1.817 70.755 68.868 0.118 0.000 1.118 102 T HN 0.230 nan 8.240 nan 0.000 0.497 103 F N -0.185 119.779 119.950 0.024 0.000 2.579 103 F HA 0.761 5.287 4.527 -0.001 0.000 0.324 103 F C 0.990 176.835 175.800 0.075 0.000 1.058 103 F CA -0.799 57.216 58.000 0.026 0.000 0.944 103 F CB 1.800 40.786 39.000 -0.022 0.000 1.245 103 F HN 1.026 nan 8.300 nan 0.000 0.477 104 G N -0.433 108.552 108.800 0.307 0.000 2.528 104 G HA2 0.385 4.345 3.960 -0.001 0.000 0.289 104 G HA3 0.385 4.345 3.960 -0.001 0.000 0.289 104 G C 0.517 175.637 174.900 0.366 0.000 1.192 104 G CA -0.135 45.111 45.100 0.244 0.000 0.921 104 G HN 0.737 nan 8.290 nan 0.000 0.512 105 S N -0.915 114.931 115.700 0.244 0.000 2.607 105 S HA 0.363 4.833 4.470 -0.001 0.000 0.224 105 S C 1.288 175.981 174.600 0.155 0.000 0.969 105 S CA 0.610 58.954 58.200 0.239 0.000 0.927 105 S CB -0.734 62.550 63.200 0.140 0.000 0.772 105 S HN 2.380 nan 8.310 nan 0.000 0.533 106 G N -0.124 108.691 108.800 0.025 0.000 2.731 106 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.686 106 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.686 106 G C -0.576 174.213 174.900 -0.186 0.000 1.395 106 G CA -0.442 44.378 45.100 -0.466 0.000 0.870 106 G HN 0.548 nan 8.290 nan 0.000 0.591 107 T N 2.241 116.734 114.554 -0.103 0.000 2.824 107 T HA 0.561 4.910 4.350 -0.001 0.000 0.282 107 T C 0.319 175.052 174.700 0.055 0.000 0.993 107 T CA -0.610 61.502 62.100 0.020 0.000 0.967 107 T CB 1.825 70.746 68.868 0.088 0.000 0.960 107 T HN 0.736 nan 8.240 nan 0.000 0.441 108 K N 2.553 122.988 120.400 0.059 0.000 2.174 108 K HA 0.542 4.861 4.320 -0.001 0.000 0.275 108 K C -1.102 175.582 176.600 0.139 0.000 1.015 108 K CA -0.779 55.571 56.287 0.104 0.000 0.933 108 K CB 0.652 33.205 32.500 0.087 0.000 1.025 108 K HN 0.363 nan 8.250 nan 0.000 0.463 109 L N 3.800 125.141 121.223 0.196 0.000 2.316 109 L HA 0.366 4.705 4.340 -0.001 0.000 0.280 109 L C -0.530 176.444 176.870 0.172 0.000 1.006 109 L CA -0.060 54.889 54.840 0.181 0.000 0.836 109 L CB 1.324 43.538 42.059 0.257 0.000 1.221 109 L HN 0.794 nan 8.230 nan 0.000 0.418 110 E N 4.392 124.687 120.200 0.158 0.000 2.254 110 E HA 0.508 4.858 4.350 -0.001 0.000 0.261 110 E C -1.144 175.541 176.600 0.142 0.000 1.051 110 E CA -0.761 55.753 56.400 0.190 0.000 0.902 110 E CB 1.342 31.199 29.700 0.262 0.000 1.168 110 E HN 0.697 nan 8.360 nan 0.000 0.423 111 I N 2.359 123.006 120.570 0.129 0.000 2.436 111 I HA 0.259 4.428 4.170 -0.001 0.000 0.289 111 I C -0.181 175.967 176.117 0.052 0.000 1.010 111 I CA -0.765 60.566 61.300 0.052 0.000 1.098 111 I CB 1.778 39.763 38.000 -0.025 0.000 1.266 111 I HN 0.340 nan 8.210 nan 0.000 0.434 112 K N 6.803 127.232 120.400 0.049 0.000 2.322 112 K HA 0.448 4.768 4.320 -0.001 0.000 0.283 112 K C -0.403 176.113 176.600 -0.140 0.000 1.042 112 K CA -0.242 56.081 56.287 0.060 0.000 0.958 112 K CB 0.979 33.530 32.500 0.086 0.000 0.984 112 K HN 0.629 nan 8.250 nan 0.000 0.473 113 R N 0.344 120.630 120.500 -0.357 0.000 2.766 113 R HA 0.558 4.897 4.340 -0.001 0.000 0.270 113 R C -1.420 174.733 176.300 -0.246 0.000 1.035 113 R CA -1.094 54.786 56.100 -0.367 0.000 0.911 113 R CB 0.620 30.618 30.300 -0.504 0.000 1.243 113 R HN 0.445 nan 8.270 nan 0.000 0.460 114 A N 1.217 123.966 122.820 -0.119 0.000 2.511 114 A HA 0.175 4.494 4.320 -0.001 0.000 0.242 114 A C -0.535 177.121 177.584 0.121 0.000 1.069 114 A CA -0.042 52.006 52.037 0.019 0.000 0.763 114 A CB -0.237 18.771 19.000 0.014 0.000 1.001 114 A HN 0.620 nan 8.150 nan 0.000 0.498 115 D N 0.738 121.288 120.400 0.250 0.000 2.472 115 D HA 0.400 5.040 4.640 -0.001 0.000 0.237 115 D C 0.331 176.807 176.300 0.294 0.000 1.141 115 D CA 1.432 55.660 54.000 0.380 0.000 0.875 115 D CB 0.845 41.802 40.800 0.261 0.000 1.192 115 D HN 0.743 nan 8.370 nan 0.000 0.450 116 A N 1.165 124.213 122.820 0.381 0.000 2.413 116 A HA 0.732 5.051 4.320 -0.001 0.000 0.307 116 A C 0.184 177.952 177.584 0.308 0.000 1.087 116 A CA -0.556 51.645 52.037 0.273 0.000 0.750 116 A CB 1.748 20.880 19.000 0.219 0.000 1.296 116 A HN 0.457 nan 8.150 nan 0.000 0.423 117 G N 0.896 109.827 108.800 0.217 0.000 2.377 117 G HA2 0.579 4.538 3.960 -0.001 0.000 0.299 117 G HA3 0.579 4.538 3.960 -0.001 0.000 0.299 117 G C -2.882 172.112 174.900 0.156 0.000 1.150 117 G CA -1.408 43.806 45.100 0.190 0.000 0.847 117 G HN 0.465 nan 8.290 nan 0.000 0.501 118 P HA 0.205 nan 4.420 nan 0.000 0.271 118 P C 0.218 177.575 177.300 0.094 0.000 1.216 118 P CA 0.083 63.244 63.100 0.102 0.000 0.776 118 P CB 0.897 32.559 31.700 -0.064 0.000 0.881 119 T N 1.580 116.208 114.554 0.124 0.000 3.273 119 T HA 0.163 4.513 4.350 -0.001 0.000 0.242 119 T C 0.357 175.126 174.700 0.115 0.000 1.228 119 T CA -0.354 61.807 62.100 0.102 0.000 1.173 119 T CB -0.441 68.489 68.868 0.104 0.000 1.134 119 T HN 0.241 nan 8.240 nan 0.000 0.635 120 V N 2.271 122.234 119.914 0.082 0.000 2.694 120 V HA 0.297 4.416 4.120 -0.001 0.000 0.306 120 V C -0.178 175.952 176.094 0.061 0.000 1.054 120 V CA 0.643 62.988 62.300 0.075 0.000 1.161 120 V CB 0.591 32.408 31.823 -0.011 0.000 0.916 120 V HN 0.598 nan 8.190 nan 0.000 0.490 121 S N 4.749 120.517 115.700 0.114 0.000 2.536 121 S HA 0.545 5.014 4.470 -0.001 0.000 0.287 121 S C -0.570 173.961 174.600 -0.115 0.000 1.101 121 S CA -0.453 57.750 58.200 0.006 0.000 0.950 121 S CB 1.850 65.170 63.200 0.200 0.000 1.056 121 S HN 1.024 nan 8.310 nan 0.000 0.481 122 S N 1.207 116.704 115.700 -0.339 0.000 2.549 122 S HA 0.832 5.301 4.470 -0.001 0.000 0.297 122 S C -1.617 172.650 174.600 -0.555 0.000 1.115 122 S CA -0.487 57.556 58.200 -0.260 0.000 1.059 122 S CB 0.198 63.306 63.200 -0.154 0.000 1.046 122 S HN 0.475 nan 8.310 nan 0.000 0.506 123 F N 3.370 123.298 119.950 -0.037 0.000 2.617 123 F HA 0.421 4.947 4.527 -0.001 0.000 0.325 123 F C -2.352 173.419 175.800 -0.047 0.000 1.179 123 F CA -1.557 56.413 58.000 -0.050 0.000 0.965 123 F CB 1.953 40.881 39.000 -0.119 0.000 1.232 123 F HN 0.377 nan 8.300 nan 0.000 0.461 124 P HA 0.222 nan 4.420 nan 0.000 0.272 124 P C -2.476 174.796 177.300 -0.047 0.000 1.240 124 P CA -0.998 62.116 63.100 0.023 0.000 0.791 124 P CB 0.201 31.942 31.700 0.069 0.000 0.978 125 P HA 0.019 nan 4.420 nan 0.000 0.269 125 P C -0.256 176.980 177.300 -0.107 0.000 1.217 125 P CA 0.177 63.124 63.100 -0.255 0.000 0.783 125 P CB 0.201 31.583 31.700 -0.529 0.000 0.898 126 S N -0.256 115.390 115.700 -0.089 0.000 2.646 126 S HA 0.261 4.730 4.470 -0.001 0.000 0.276 126 S C 1.167 175.750 174.600 -0.029 0.000 1.222 126 S CA -0.378 57.800 58.200 -0.037 0.000 1.014 126 S CB 1.008 64.187 63.200 -0.035 0.000 0.991 126 S HN 0.293 nan 8.310 nan 0.000 0.533 127 S N 1.772 117.470 115.700 -0.004 0.000 2.351 127 S HA -0.169 4.300 4.470 -0.001 0.000 0.220 127 S C 2.109 176.705 174.600 -0.007 0.000 1.035 127 S CA 1.585 59.787 58.200 0.005 0.000 1.031 127 S CB -0.664 62.543 63.200 0.012 0.000 0.928 127 S HN 0.916 nan 8.310 nan 0.000 0.433 128 E N 1.792 121.986 120.200 -0.011 0.000 2.086 128 E HA -0.321 4.028 4.350 -0.001 0.000 0.200 128 E C 2.170 178.755 176.600 -0.025 0.000 1.012 128 E CA 1.530 57.921 56.400 -0.015 0.000 0.812 128 E CB -0.673 29.018 29.700 -0.015 0.000 0.743 128 E HN 0.700 nan 8.360 nan 0.000 0.453 129 Q N 0.889 120.665 119.800 -0.040 0.000 2.084 129 Q HA -0.111 4.228 4.340 -0.001 0.000 0.202 129 Q C 2.596 178.564 176.000 -0.054 0.000 0.978 129 Q CA 1.019 56.788 55.803 -0.056 0.000 0.844 129 Q CB -0.071 28.615 28.738 -0.086 0.000 0.898 129 Q HN 0.337 nan 8.270 nan 0.000 0.426 130 L N 0.670 121.863 121.223 -0.049 0.000 2.079 130 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 130 L C 2.782 179.648 176.870 -0.006 0.000 1.081 130 L CA 1.791 56.615 54.840 -0.026 0.000 0.752 130 L CB -0.850 41.211 42.059 0.004 0.000 0.896 130 L HN 0.495 nan 8.230 nan 0.000 0.433 131 T N -4.926 109.625 114.554 -0.006 0.000 2.881 131 T HA -0.186 4.163 4.350 -0.001 0.000 0.270 131 T C 1.871 176.568 174.700 -0.005 0.000 1.068 131 T CA 1.397 63.496 62.100 -0.001 0.000 1.131 131 T CB -0.288 68.579 68.868 -0.001 0.000 0.871 131 T HN 0.164 nan 8.240 nan 0.000 0.479 132 S N 0.046 115.738 115.700 -0.014 0.000 2.603 132 S HA 0.367 4.836 4.470 -0.001 0.000 0.220 132 S C 1.645 176.236 174.600 -0.015 0.000 0.967 132 S CA 0.635 58.825 58.200 -0.016 0.000 0.920 132 S CB -1.057 62.130 63.200 -0.023 0.000 0.773 132 S HN 1.138 nan 8.310 nan 0.000 0.529 133 G N -0.340 108.453 108.800 -0.011 0.000 2.157 133 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.248 133 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.248 133 G C 0.235 175.126 174.900 -0.015 0.000 0.979 133 G CA -0.084 45.012 45.100 -0.006 0.000 0.650 133 G HN 0.949 nan 8.290 nan 0.000 0.529 134 G N -1.246 107.533 108.800 -0.035 0.000 2.630 134 G HA2 1.025 4.984 3.960 -0.001 0.000 0.296 134 G HA3 1.025 4.984 3.960 -0.001 0.000 0.296 134 G C -0.618 174.217 174.900 -0.108 0.000 1.285 134 G CA 0.074 45.138 45.100 -0.060 0.000 0.958 134 G HN 1.738 nan 8.290 nan 0.000 0.479 135 A N -0.234 122.487 122.820 -0.165 0.000 2.540 135 A HA 0.805 5.124 4.320 -0.001 0.000 0.297 135 A C -0.682 176.695 177.584 -0.344 0.000 1.056 135 A CA -0.476 51.372 52.037 -0.315 0.000 0.700 135 A CB 1.550 20.261 19.000 -0.480 0.000 1.280 135 A HN 1.153 nan 8.150 nan 0.000 0.398 136 S N 0.300 115.778 115.700 -0.371 0.000 2.571 136 S HA 0.599 5.068 4.470 -0.001 0.000 0.284 136 S C -1.112 173.277 174.600 -0.352 0.000 1.128 136 S CA -0.556 57.441 58.200 -0.337 0.000 0.970 136 S CB 1.751 64.810 63.200 -0.236 0.000 1.039 136 S HN 1.631 nan 8.310 nan 0.000 0.485 137 V N 4.653 124.335 119.914 -0.387 0.000 2.357 137 V HA 0.642 4.761 4.120 -0.001 0.000 0.284 137 V C -0.652 175.357 176.094 -0.140 0.000 1.018 137 V CA -0.260 61.893 62.300 -0.245 0.000 0.841 137 V CB 1.012 32.707 31.823 -0.213 0.000 0.991 137 V HN 0.696 nan 8.190 nan 0.000 0.437 138 V N 6.201 126.120 119.914 0.008 0.000 2.617 138 V HA 0.554 4.674 4.120 -0.001 0.000 0.298 138 V C 0.019 176.191 176.094 0.129 0.000 1.048 138 V CA -0.409 61.888 62.300 -0.005 0.000 0.964 138 V CB 1.597 33.264 31.823 -0.261 0.000 1.004 138 V HN 1.024 nan 8.190 nan 0.000 0.466 139 c N 5.255 123.890 118.600 0.059 0.000 2.551 139 c HA 0.727 5.297 4.570 -0.001 0.000 0.332 139 c C -0.970 173.069 174.090 -0.085 0.000 1.139 139 c CA -0.708 55.600 56.329 -0.034 0.000 1.328 139 c CB 0.203 42.624 42.510 -0.149 0.000 1.903 139 c HN 0.652 nan 8.230 nan 0.000 0.459 140 F N 5.632 125.690 119.950 0.179 0.000 2.440 140 F HA 0.719 5.246 4.527 0.000 0.000 0.328 140 F C 0.334 176.184 175.800 0.082 0.000 1.070 140 F CA -1.315 56.763 58.000 0.128 0.000 1.011 140 F CB 1.263 40.365 39.000 0.170 0.000 1.226 140 F HN 0.232 nan 8.300 nan 0.000 0.491 141 L N 3.243 124.657 121.223 0.319 0.000 2.625 141 L HA 0.268 4.607 4.340 -0.001 0.000 0.255 141 L C -0.543 176.560 176.870 0.389 0.000 1.493 141 L CA -0.475 54.496 54.840 0.219 0.000 0.796 141 L CB -0.515 41.576 42.059 0.054 0.000 1.064 141 L HN 0.500 nan 8.230 nan 0.000 0.516 142 N N 1.218 120.093 118.700 0.292 0.000 2.371 142 N HA 0.036 4.775 4.740 -0.001 0.000 0.243 142 N C 0.361 176.008 175.510 0.229 0.000 1.287 142 N CA -0.155 53.024 53.050 0.216 0.000 0.911 142 N CB 0.212 38.755 38.487 0.093 0.000 1.142 142 N HN 0.231 nan 8.380 nan 0.000 0.451 143 N N -0.464 118.284 118.700 0.080 0.000 2.726 143 N HA -0.224 4.515 4.740 -0.001 0.000 0.287 143 N C -1.020 174.551 175.510 0.101 0.000 1.052 143 N CA 0.746 53.806 53.050 0.017 0.000 0.805 143 N CB -1.394 37.108 38.487 0.025 0.000 0.944 143 N HN 0.458 nan 8.380 nan 0.000 0.574 144 F N -1.590 118.422 119.950 0.104 0.000 2.654 144 F HA 0.877 5.404 4.527 0.000 0.000 0.334 144 F C -0.530 175.429 175.800 0.265 0.000 1.078 144 F CA -1.637 56.413 58.000 0.083 0.000 0.986 144 F CB 1.425 40.347 39.000 -0.130 0.000 1.362 144 F HN 0.051 nan 8.300 nan 0.000 0.498 145 Y N 0.277 120.834 120.300 0.428 0.000 2.521 145 Y HA 0.497 5.046 4.550 -0.001 0.000 0.326 145 Y C -3.178 173.100 175.900 0.631 0.000 1.176 145 Y CA -2.020 56.350 58.100 0.450 0.000 1.079 145 Y CB 2.132 40.736 38.460 0.242 0.000 1.341 145 Y HN 0.439 nan 8.280 nan 0.000 0.456 146 P HA 0.186 nan 4.420 nan 0.000 0.277 146 P C -0.020 177.341 177.300 0.101 0.000 1.276 146 P CA -0.155 62.586 63.100 -0.598 0.000 0.788 146 P CB 0.757 32.157 31.700 -0.500 0.000 1.114 147 K N 0.099 120.384 120.400 -0.190 0.000 2.280 147 K HA -0.091 4.229 4.320 -0.001 0.000 0.202 147 K C -0.187 176.427 176.600 0.023 0.000 1.047 147 K CA 0.951 57.065 56.287 -0.288 0.000 0.942 147 K CB -0.311 31.605 32.500 -0.972 0.000 0.739 147 K HN 0.415 nan 8.250 nan 0.000 0.457 148 D N 1.262 121.668 120.400 0.011 0.000 2.417 148 D HA 0.092 4.732 4.640 -0.001 0.000 0.250 148 D C -0.138 176.237 176.300 0.125 0.000 1.166 148 D CA 0.719 54.722 54.000 0.004 0.000 0.881 148 D CB 0.979 41.755 40.800 -0.039 0.000 1.164 148 D HN 0.239 nan 8.370 nan 0.000 0.467 149 I N 1.536 122.135 120.570 0.049 0.000 2.800 149 I HA 0.146 4.315 4.170 -0.001 0.000 0.294 149 I C -1.841 174.320 176.117 0.074 0.000 1.538 149 I CA -0.659 60.660 61.300 0.032 0.000 1.010 149 I CB 2.359 40.224 38.000 -0.226 0.000 1.381 149 I HN 0.209 nan 8.210 nan 0.000 0.462 150 N N 4.650 123.375 118.700 0.041 0.000 2.240 150 N HA 0.784 5.523 4.740 -0.001 0.000 0.302 150 N C -2.101 173.422 175.510 0.022 0.000 1.106 150 N CA -0.371 52.718 53.050 0.065 0.000 0.778 150 N CB 2.426 40.936 38.487 0.038 0.000 1.431 150 N HN 0.294 nan 8.380 nan 0.000 0.479 151 V N 2.053 121.993 119.914 0.044 0.000 2.638 151 V HA 0.508 4.628 4.120 -0.001 0.000 0.306 151 V C -0.551 175.528 176.094 -0.025 0.000 1.052 151 V CA -0.827 61.446 62.300 -0.044 0.000 0.885 151 V CB 1.603 33.397 31.823 -0.048 0.000 0.999 151 V HN 0.722 nan 8.190 nan 0.000 0.424 152 K N 3.215 123.542 120.400 -0.121 0.000 2.378 152 K HA 0.559 4.878 4.320 -0.001 0.000 0.252 152 K C -1.990 174.534 176.600 -0.127 0.000 0.931 152 K CA -0.559 55.707 56.287 -0.035 0.000 0.794 152 K CB 1.823 34.316 32.500 -0.010 0.000 1.181 152 K HN 0.596 nan 8.250 nan 0.000 0.425 153 W N 2.797 124.105 121.300 0.013 0.000 2.570 153 W HA 0.462 5.119 4.660 -0.005 0.000 0.337 153 W C -0.502 176.021 176.519 0.006 0.000 1.067 153 W CA -0.587 56.770 57.345 0.020 0.000 1.229 153 W CB 1.641 31.122 29.460 0.036 0.000 1.355 153 W HN 0.293 nan 8.180 nan 0.000 0.555 154 K N 3.686 124.225 120.400 0.232 0.000 2.613 154 K HA 0.405 4.724 4.320 -0.001 0.000 0.248 154 K C -0.947 175.661 176.600 0.012 0.000 0.959 154 K CA -0.635 55.705 56.287 0.088 0.000 0.855 154 K CB 1.588 34.103 32.500 0.024 0.000 1.143 154 K HN 0.358 nan 8.250 nan 0.000 0.437 155 I N 3.447 123.965 120.570 -0.087 0.000 2.379 155 I HA -0.017 4.152 4.170 -0.001 0.000 0.290 155 I C 0.282 176.174 176.117 -0.376 0.000 1.063 155 I CA 0.210 61.288 61.300 -0.370 0.000 1.351 155 I CB 0.478 38.214 38.000 -0.440 0.000 1.410 155 I HN 0.751 nan 8.210 nan 0.000 0.505 156 D N 5.302 125.467 120.400 -0.392 0.000 3.039 156 D HA -0.229 4.410 4.640 -0.001 0.000 0.222 156 D C 1.108 177.331 176.300 -0.128 0.000 1.179 156 D CA 1.500 55.366 54.000 -0.223 0.000 0.880 156 D CB -0.679 40.015 40.800 -0.176 0.000 1.115 156 D HN 1.138 nan 8.370 nan 0.000 0.416 157 G N -0.807 107.926 108.800 -0.112 0.000 2.259 157 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.217 157 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.217 157 G C 0.261 175.131 174.900 -0.049 0.000 1.001 157 G CA 0.564 45.627 45.100 -0.062 0.000 0.627 157 G HN 0.688 nan 8.290 nan 0.000 0.501 158 S N 1.004 116.661 115.700 -0.071 0.000 2.465 158 S HA 0.483 4.952 4.470 -0.001 0.000 0.279 158 S C 0.445 175.031 174.600 -0.023 0.000 1.201 158 S CA 0.111 58.283 58.200 -0.047 0.000 1.053 158 S CB 0.958 64.121 63.200 -0.061 0.000 0.953 158 S HN 0.483 nan 8.310 nan 0.000 0.488 159 E N 3.007 123.211 120.200 0.007 0.000 2.492 159 E HA -0.013 4.337 4.350 -0.001 0.000 0.266 159 E C -0.295 176.334 176.600 0.049 0.000 1.047 159 E CA 0.352 56.778 56.400 0.042 0.000 0.968 159 E CB 0.450 30.174 29.700 0.040 0.000 0.960 159 E HN 0.431 nan 8.360 nan 0.000 0.452 160 R N 2.613 123.170 120.500 0.096 0.000 2.515 160 R HA 0.125 4.464 4.340 -0.001 0.000 0.291 160 R C -0.442 175.914 176.300 0.093 0.000 1.046 160 R CA -0.198 55.949 56.100 0.077 0.000 0.914 160 R CB 1.431 31.775 30.300 0.074 0.000 1.191 160 R HN 0.705 nan 8.270 nan 0.000 0.435 161 Q N 0.808 120.642 119.800 0.057 0.000 2.214 161 Q HA 0.193 4.532 4.340 -0.001 0.000 0.229 161 Q C -0.480 175.535 176.000 0.024 0.000 0.835 161 Q CA -0.061 55.778 55.803 0.059 0.000 0.953 161 Q CB 0.883 29.658 28.738 0.061 0.000 1.131 161 Q HN 0.371 nan 8.270 nan 0.000 0.501 162 N N 0.153 118.856 118.700 0.004 0.000 2.479 162 N HA 0.370 5.109 4.740 -0.001 0.000 0.285 162 N C 0.335 175.817 175.510 -0.047 0.000 1.075 162 N CA 0.717 53.760 53.050 -0.011 0.000 0.967 162 N CB 1.438 39.923 38.487 -0.002 0.000 1.137 162 N HN 0.214 nan 8.380 nan 0.000 0.472 163 G N -0.270 108.497 108.800 -0.054 0.000 2.147 163 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.244 163 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.244 163 G C -0.540 174.268 174.900 -0.153 0.000 1.005 163 G CA 0.076 45.120 45.100 -0.093 0.000 0.713 163 G HN 0.445 nan 8.290 nan 0.000 0.515 164 V N 0.415 120.258 119.914 -0.119 0.000 2.459 164 V HA 0.795 4.914 4.120 -0.001 0.000 0.295 164 V C -0.081 175.978 176.094 -0.059 0.000 1.029 164 V CA -0.821 61.395 62.300 -0.140 0.000 0.874 164 V CB 1.733 33.509 31.823 -0.078 0.000 0.985 164 V HN 0.268 nan 8.190 nan 0.000 0.438 165 L N 5.037 126.220 121.223 -0.067 0.000 2.406 165 L HA 0.510 4.850 4.340 -0.001 0.000 0.272 165 L C -0.191 176.642 176.870 -0.062 0.000 0.980 165 L CA -0.021 54.797 54.840 -0.038 0.000 0.831 165 L CB 1.680 43.713 42.059 -0.044 0.000 1.253 165 L HN 0.592 nan 8.230 nan 0.000 0.406 166 N N 0.991 119.634 118.700 -0.096 0.000 2.430 166 N HA 0.754 5.493 4.740 -0.001 0.000 0.298 166 N C -0.992 174.218 175.510 -0.500 0.000 1.130 166 N CA -0.680 52.162 53.050 -0.348 0.000 0.894 166 N CB 2.010 40.218 38.487 -0.464 0.000 1.209 166 N HN 0.452 nan 8.380 nan 0.000 0.503 167 S N 1.119 116.388 115.700 -0.718 0.000 2.603 167 S HA 0.380 4.849 4.470 -0.001 0.000 0.274 167 S C -1.793 172.559 174.600 -0.414 0.000 1.168 167 S CA -0.709 57.260 58.200 -0.384 0.000 0.963 167 S CB 0.602 63.743 63.200 -0.098 0.000 1.078 167 S HN 0.489 nan 8.310 nan 0.000 0.477 168 W N 3.103 124.479 121.300 0.126 0.000 2.578 168 W HA 0.439 5.098 4.660 -0.002 0.000 0.346 168 W C 0.651 177.247 176.519 0.128 0.000 1.075 168 W CA -0.794 56.640 57.345 0.148 0.000 1.233 168 W CB 1.694 31.233 29.460 0.131 0.000 1.358 168 W HN 0.740 nan 8.180 nan 0.000 0.574 169 T N -1.663 113.096 114.554 0.341 0.000 2.897 169 T HA 0.280 4.629 4.350 -0.001 0.000 0.278 169 T C -0.072 174.807 174.700 0.299 0.000 0.981 169 T CA -0.740 61.502 62.100 0.237 0.000 0.973 169 T CB 1.685 70.635 68.868 0.136 0.000 1.092 169 T HN 0.175 nan 8.240 nan 0.000 0.543 170 D N 0.593 121.122 120.400 0.214 0.000 2.354 170 D HA 0.135 4.774 4.640 -0.001 0.000 0.247 170 D C 0.291 176.660 176.300 0.115 0.000 1.138 170 D CA -0.271 53.869 54.000 0.233 0.000 0.958 170 D CB 0.711 41.598 40.800 0.144 0.000 1.144 170 D HN 0.636 nan 8.370 nan 0.000 0.458 171 Q N 0.719 120.499 119.800 -0.032 0.000 2.349 171 Q HA -0.055 4.284 4.340 -0.001 0.000 0.287 171 Q C -0.388 175.454 176.000 -0.264 0.000 1.044 171 Q CA 0.180 55.632 55.803 -0.586 0.000 0.918 171 Q CB 0.661 29.027 28.738 -0.621 0.000 1.242 171 Q HN 0.318 nan 8.270 nan 0.000 0.405 172 D N 1.288 121.516 120.400 -0.286 0.000 2.277 172 D HA 0.010 4.649 4.640 -0.001 0.000 0.249 172 D C 0.509 176.731 176.300 -0.129 0.000 1.134 172 D CA 0.073 53.979 54.000 -0.157 0.000 0.863 172 D CB 1.154 41.869 40.800 -0.142 0.000 1.143 172 D HN 0.665 nan 8.370 nan 0.000 0.458 173 S N 3.221 118.875 115.700 -0.076 0.000 2.555 173 S HA -0.040 4.429 4.470 -0.001 0.000 0.230 173 S C 1.266 175.834 174.600 -0.053 0.000 0.978 173 S CA 0.461 58.630 58.200 -0.052 0.000 0.934 173 S CB 0.152 63.340 63.200 -0.021 0.000 0.766 173 S HN 0.452 nan 8.310 nan 0.000 0.533 174 K N 1.146 121.509 120.400 -0.061 0.000 2.242 174 K HA 0.042 4.361 4.320 -0.001 0.000 0.200 174 K C 0.616 177.177 176.600 -0.064 0.000 1.050 174 K CA 1.211 57.466 56.287 -0.053 0.000 0.981 174 K CB 0.082 32.554 32.500 -0.047 0.000 0.795 174 K HN 0.595 nan 8.250 nan 0.000 0.477 175 D N -1.570 118.778 120.400 -0.087 0.000 2.562 175 D HA 0.061 4.700 4.640 -0.001 0.000 0.246 175 D C -0.381 175.832 176.300 -0.145 0.000 1.347 175 D CA -0.171 53.770 54.000 -0.097 0.000 0.800 175 D CB 0.413 41.166 40.800 -0.078 0.000 1.111 175 D HN -0.171 nan 8.370 nan 0.000 0.508 176 S N -0.740 114.859 115.700 -0.169 0.000 3.533 176 S HA -0.187 4.282 4.470 -0.001 0.000 0.347 176 S C 0.361 174.780 174.600 -0.301 0.000 1.101 176 S CA 1.299 59.357 58.200 -0.236 0.000 1.009 176 S CB -2.046 61.007 63.200 -0.246 0.000 0.916 176 S HN 0.716 nan 8.310 nan 0.000 0.496 177 T N -0.786 113.601 114.554 -0.279 0.000 2.937 177 T HA 0.744 5.093 4.350 -0.001 0.000 0.283 177 T C -0.762 173.651 174.700 -0.479 0.000 1.012 177 T CA -0.349 61.597 62.100 -0.257 0.000 0.997 177 T CB 0.653 69.434 68.868 -0.145 0.000 1.136 177 T HN 0.192 nan 8.240 nan 0.000 0.551 178 Y N -0.180 119.896 120.300 -0.375 0.000 2.602 178 Y HA 0.678 5.227 4.550 -0.001 0.000 0.342 178 Y C 0.331 175.739 175.900 -0.818 0.000 1.029 178 Y CA -0.653 57.121 58.100 -0.542 0.000 1.080 178 Y CB 2.509 40.582 38.460 -0.646 0.000 1.284 178 Y HN 0.607 nan 8.280 nan 0.000 0.485 179 S N 1.944 117.548 115.700 -0.159 0.000 2.607 179 S HA 0.736 5.206 4.470 -0.001 0.000 0.273 179 S C -1.606 173.220 174.600 0.376 0.000 1.148 179 S CA -0.912 57.364 58.200 0.127 0.000 0.833 179 S CB 2.294 65.532 63.200 0.064 0.000 1.130 179 S HN 0.613 nan 8.310 nan 0.000 0.470 180 M N 1.926 121.762 119.600 0.394 0.000 2.414 180 M HA 0.515 4.994 4.480 -0.001 0.000 0.287 180 M C -1.763 174.600 176.300 0.104 0.000 1.181 180 M CA -0.266 55.109 55.300 0.125 0.000 0.933 180 M CB 2.049 34.654 32.600 0.009 0.000 1.732 180 M HN 0.680 nan 8.290 nan 0.000 0.486 181 S N 1.812 117.519 115.700 0.012 0.000 2.537 181 S HA 0.773 5.242 4.470 -0.001 0.000 0.301 181 S C -1.215 173.380 174.600 -0.008 0.000 1.092 181 S CA -0.351 57.960 58.200 0.185 0.000 1.048 181 S CB 1.724 65.100 63.200 0.293 0.000 1.053 181 S HN 0.711 nan 8.310 nan 0.000 0.501 182 S N 2.461 118.211 115.700 0.083 0.000 2.677 182 S HA 0.623 5.093 4.470 -0.001 0.000 0.283 182 S C -1.224 173.528 174.600 0.253 0.000 1.159 182 S CA -0.507 57.793 58.200 0.166 0.000 1.001 182 S CB 1.044 64.425 63.200 0.302 0.000 1.032 182 S HN 0.757 nan 8.310 nan 0.000 0.487 183 T N 5.115 119.686 114.554 0.029 0.000 2.829 183 T HA 0.520 4.869 4.350 -0.001 0.000 0.280 183 T C -0.884 173.558 174.700 -0.430 0.000 0.999 183 T CA -0.604 61.396 62.100 -0.166 0.000 0.983 183 T CB 1.329 70.112 68.868 -0.140 0.000 0.968 183 T HN 0.633 nan 8.240 nan 0.000 0.446 184 L N 3.116 123.892 121.223 -0.746 0.000 2.319 184 L HA 0.554 4.893 4.340 -0.001 0.000 0.281 184 L C -0.777 175.808 176.870 -0.475 0.000 1.005 184 L CA -0.379 53.982 54.840 -0.799 0.000 0.828 184 L CB 1.171 42.423 42.059 -1.345 0.000 1.227 184 L HN 0.686 nan 8.230 nan 0.000 0.415 185 T N 5.588 119.955 114.554 -0.311 0.000 2.855 185 T HA 0.778 5.128 4.350 -0.001 0.000 0.281 185 T C -0.729 173.880 174.700 -0.152 0.000 1.007 185 T CA -0.463 61.504 62.100 -0.222 0.000 1.009 185 T CB 1.724 70.492 68.868 -0.165 0.000 0.983 185 T HN 0.452 nan 8.240 nan 0.000 0.455 186 L N -0.885 120.263 121.223 -0.124 0.000 2.892 186 L HA 0.717 5.056 4.340 -0.001 0.000 0.269 186 L C 0.012 176.864 176.870 -0.029 0.000 1.058 186 L CA -1.262 53.551 54.840 -0.044 0.000 0.923 186 L CB 0.031 42.102 42.059 0.020 0.000 1.518 186 L HN 0.631 nan 8.230 nan 0.000 0.402 187 T N -2.606 111.960 114.554 0.020 0.000 2.918 187 T HA 0.232 4.582 4.350 -0.001 0.000 0.302 187 T C 0.936 175.681 174.700 0.074 0.000 1.045 187 T CA -0.001 62.116 62.100 0.028 0.000 1.114 187 T CB 1.008 69.896 68.868 0.033 0.000 0.965 187 T HN 0.958 nan 8.240 nan 0.000 0.540 188 K N 1.578 122.013 120.400 0.059 0.000 2.144 188 K HA -0.275 4.044 4.320 -0.001 0.000 0.209 188 K C 1.199 177.885 176.600 0.144 0.000 1.047 188 K CA 2.099 58.455 56.287 0.114 0.000 0.927 188 K CB -0.269 32.273 32.500 0.069 0.000 0.716 188 K HN 0.691 nan 8.250 nan 0.000 0.454 189 D N 0.604 121.058 120.400 0.089 0.000 2.119 189 D HA -0.219 4.421 4.640 -0.001 0.000 0.199 189 D C 1.831 178.184 176.300 0.089 0.000 0.987 189 D CA 1.417 55.456 54.000 0.066 0.000 0.858 189 D CB -0.375 40.449 40.800 0.041 0.000 1.008 189 D HN 0.413 nan 8.370 nan 0.000 0.450 190 E N -0.380 119.891 120.200 0.117 0.000 2.114 190 E HA -0.266 4.084 4.350 -0.001 0.000 0.199 190 E C 2.181 178.973 176.600 0.319 0.000 1.008 190 E CA 1.058 57.568 56.400 0.184 0.000 0.810 190 E CB -0.201 29.620 29.700 0.201 0.000 0.739 190 E HN 0.258 nan 8.360 nan 0.000 0.456 191 Y N 1.627 122.023 120.300 0.160 0.000 2.030 191 Y HA -0.248 4.303 4.550 0.001 0.000 0.274 191 Y C 1.857 177.893 175.900 0.227 0.000 1.153 191 Y CA 2.364 60.578 58.100 0.192 0.000 1.115 191 Y CB -0.444 38.022 38.460 0.008 0.000 0.969 191 Y HN 0.085 nan 8.280 nan 0.000 0.488 192 E N -0.499 119.682 120.200 -0.032 0.000 2.204 192 E HA -0.221 4.128 4.350 -0.001 0.000 0.195 192 E C 2.043 178.572 176.600 -0.117 0.000 0.990 192 E CA 0.811 57.121 56.400 -0.151 0.000 0.821 192 E CB -0.216 29.459 29.700 -0.042 0.000 0.750 192 E HN 0.180 nan 8.360 nan 0.000 0.477 193 R N 0.399 120.838 120.500 -0.101 0.000 2.397 193 R HA -0.048 4.291 4.340 -0.001 0.000 0.213 193 R C 0.289 176.215 176.300 -0.622 0.000 1.102 193 R CA 0.872 56.797 56.100 -0.293 0.000 1.040 193 R CB -0.144 29.984 30.300 -0.285 0.000 0.844 193 R HN 0.242 nan 8.270 nan 0.000 0.478 194 H N -3.915 115.132 119.070 -0.039 0.000 3.393 194 H HA 0.580 5.132 4.556 -0.007 0.000 0.302 194 H C -0.771 174.501 175.328 -0.094 0.000 1.650 194 H CA -0.255 55.745 56.048 -0.079 0.000 1.208 194 H CB 1.194 30.877 29.762 -0.131 0.000 1.770 194 H HN -0.101 nan 8.280 nan 0.000 0.662 195 A N 0.278 123.120 122.820 0.035 0.000 2.405 195 A HA 0.276 4.595 4.320 -0.001 0.000 0.224 195 A C -0.372 177.216 177.584 0.006 0.000 1.245 195 A CA 0.550 52.597 52.037 0.018 0.000 1.203 195 A CB 0.247 19.244 19.000 -0.006 0.000 1.108 195 A HN 0.337 nan 8.150 nan 0.000 0.451 196 S N -0.437 115.157 115.700 -0.177 0.000 2.566 196 S HA 0.760 5.230 4.470 -0.001 0.000 0.273 196 S C -2.029 172.276 174.600 -0.492 0.000 1.157 196 S CA -0.223 57.880 58.200 -0.161 0.000 0.938 196 S CB 0.857 63.981 63.200 -0.126 0.000 1.087 196 S HN 0.431 nan 8.310 nan 0.000 0.474 197 Y N 1.416 121.774 120.300 0.095 0.000 2.470 197 Y HA 0.585 5.139 4.550 0.006 0.000 0.341 197 Y C 0.163 176.143 175.900 0.133 0.000 1.021 197 Y CA -0.655 57.540 58.100 0.158 0.000 1.025 197 Y CB 2.628 41.236 38.460 0.245 0.000 1.266 197 Y HN 0.550 nan 8.280 nan 0.000 0.448 198 T N 1.556 116.253 114.554 0.238 0.000 2.912 198 T HA 0.373 4.723 4.350 -0.001 0.000 0.299 198 T C -1.513 173.113 174.700 -0.124 0.000 1.052 198 T CA -0.581 61.553 62.100 0.057 0.000 0.996 198 T CB 1.613 70.480 68.868 -0.001 0.000 1.070 198 T HN 0.744 nan 8.240 nan 0.000 0.465 199 c N 3.030 121.427 118.600 -0.337 0.000 2.281 199 c HA 0.657 5.226 4.570 -0.001 0.000 0.323 199 c C -0.134 173.723 174.090 -0.388 0.000 1.270 199 c CA -0.379 55.536 56.329 -0.689 0.000 1.559 199 c CB -0.751 41.289 42.510 -0.784 0.000 2.239 199 c HN 1.012 nan 8.230 nan 0.000 0.488 200 E N 3.995 123.988 120.200 -0.345 0.000 2.182 200 E HA 0.633 4.983 4.350 -0.001 0.000 0.258 200 E C -0.647 175.851 176.600 -0.170 0.000 0.879 200 E CA -0.199 56.083 56.400 -0.195 0.000 0.754 200 E CB 1.448 31.073 29.700 -0.125 0.000 1.162 200 E HN 0.890 nan 8.360 nan 0.000 0.419 201 A N 3.077 125.812 122.820 -0.141 0.000 2.305 201 A HA 0.749 5.069 4.320 -0.001 0.000 0.322 201 A C -0.513 177.034 177.584 -0.061 0.000 1.187 201 A CA -0.370 51.600 52.037 -0.112 0.000 0.825 201 A CB 1.289 20.207 19.000 -0.137 0.000 1.164 201 A HN 0.598 nan 8.150 nan 0.000 0.498 202 A N 2.424 125.222 122.820 -0.037 0.000 2.267 202 A HA 0.631 4.950 4.320 -0.001 0.000 0.315 202 A C -0.557 177.048 177.584 0.035 0.000 1.297 202 A CA -0.295 51.738 52.037 -0.006 0.000 0.865 202 A CB 0.031 19.025 19.000 -0.010 0.000 1.165 202 A HN 1.064 nan 8.150 nan 0.000 0.513 203 H N 1.118 120.139 119.070 -0.081 0.000 2.865 203 H HA 0.422 4.977 4.556 -0.002 0.000 0.372 203 H C 1.021 176.328 175.328 -0.035 0.000 1.173 203 H CA -0.548 55.451 56.048 -0.082 0.000 1.147 203 H CB 1.690 31.380 29.762 -0.119 0.000 1.805 203 H HN 0.552 nan 8.280 nan 0.000 0.553 204 K N 0.582 120.537 120.400 -0.742 0.000 2.074 204 K HA -0.173 4.146 4.320 -0.001 0.000 0.209 204 K C 1.190 177.625 176.600 -0.276 0.000 1.048 204 K CA 2.139 58.144 56.287 -0.471 0.000 0.926 204 K CB -0.366 31.838 32.500 -0.494 0.000 0.713 204 K HN 0.787 nan 8.250 nan 0.000 0.444 205 T N -1.786 112.617 114.554 -0.251 0.000 3.052 205 T HA -0.048 4.301 4.350 -0.001 0.000 0.270 205 T C 0.789 175.512 174.700 0.039 0.000 1.147 205 T CA 0.716 62.836 62.100 0.033 0.000 1.089 205 T CB -0.087 68.932 68.868 0.251 0.000 0.875 205 T HN 0.142 nan 8.240 nan 0.000 0.541 206 S N -1.822 113.882 115.700 0.007 0.000 2.596 206 S HA 0.508 4.977 4.470 -0.001 0.000 0.270 206 S C 0.612 175.208 174.600 -0.007 0.000 1.155 206 S CA -0.337 57.871 58.200 0.012 0.000 0.827 206 S CB 1.529 64.749 63.200 0.033 0.000 1.130 206 S HN 0.197 nan 8.310 nan 0.000 0.467 207 T N 1.297 115.848 114.554 -0.005 0.000 2.904 207 T HA 0.176 4.526 4.350 -0.001 0.000 0.243 207 T C 0.900 175.595 174.700 -0.009 0.000 1.024 207 T CA 0.583 62.677 62.100 -0.010 0.000 1.158 207 T CB -0.381 68.483 68.868 -0.007 0.000 0.867 207 T HN 0.543 nan 8.240 nan 0.000 0.429 208 S N 4.083 119.780 115.700 -0.006 0.000 2.448 208 S HA 0.262 4.731 4.470 -0.001 0.000 0.279 208 S C -2.389 172.205 174.600 -0.010 0.000 1.195 208 S CA -1.776 56.419 58.200 -0.009 0.000 1.051 208 S CB 0.009 63.204 63.200 -0.008 0.000 0.948 208 S HN 0.131 nan 8.310 nan 0.000 0.493 209 P HA 0.012 nan 4.420 nan 0.000 0.264 209 P C -0.322 176.961 177.300 -0.030 0.000 1.179 209 P CA 0.036 63.122 63.100 -0.023 0.000 0.763 209 P CB 0.303 31.982 31.700 -0.034 0.000 0.806 210 I N 1.619 122.170 120.570 -0.033 0.000 2.533 210 I HA 0.172 4.342 4.170 -0.001 0.000 0.284 210 I C 0.880 176.958 176.117 -0.065 0.000 1.109 210 I CA -0.026 61.252 61.300 -0.038 0.000 1.412 210 I CB 0.471 38.451 38.000 -0.032 0.000 1.396 210 I HN 0.379 nan 8.210 nan 0.000 0.543 211 A N 7.961 130.745 122.820 -0.059 0.000 2.304 211 A HA 0.673 4.993 4.320 -0.001 0.000 0.314 211 A C -0.538 177.001 177.584 -0.075 0.000 1.187 211 A CA -0.742 51.248 52.037 -0.077 0.000 0.810 211 A CB 0.870 19.834 19.000 -0.059 0.000 1.183 211 A HN 0.545 nan 8.150 nan 0.000 0.487 212 K N 1.159 121.497 120.400 -0.105 0.000 2.316 212 K HA 0.809 5.128 4.320 -0.001 0.000 0.251 212 K C -0.515 176.031 176.600 -0.089 0.000 0.934 212 K CA -0.212 56.017 56.287 -0.096 0.000 0.802 212 K CB 2.046 34.475 32.500 -0.118 0.000 1.171 212 K HN 1.063 nan 8.250 nan 0.000 0.426 213 S N 0.000 115.671 115.700 -0.048 0.000 2.498 213 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 213 S CA 0.000 58.205 58.200 0.008 0.000 1.107 213 S CB 0.000 63.213 63.200 0.021 0.000 0.593 213 S HN 0.000 nan 8.310 nan 0.000 0.517