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 1t66_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLS LPVSLGDQAS IScRSSQSLV HSNGNTYLHW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVEAEDLGV YFcSQSTHVP DATA SEQUENCE WTFGGGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QNSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNEC 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 0.000 176.289 176.300 -0.019 0.000 2.045 1 D CA 0.000 54.002 54.000 0.003 0.000 0.868 1 D CB 0.000 40.814 40.800 0.024 0.000 0.688 2 V N 1.657 121.555 119.914 -0.027 0.000 2.555 2 V HA 0.276 4.395 4.120 -0.002 0.000 0.286 2 V C 0.352 176.444 176.094 -0.003 0.000 1.044 2 V CA -0.330 61.946 62.300 -0.039 0.000 1.026 2 V CB 1.386 33.187 31.823 -0.036 0.000 0.981 2 V HN 0.378 nan 8.190 nan 0.000 0.480 3 V N 6.721 126.636 119.914 0.002 0.000 2.407 3 V HA 0.398 4.516 4.120 -0.002 0.000 0.278 3 V C 0.177 176.287 176.094 0.026 0.000 1.037 3 V CA -0.548 61.764 62.300 0.021 0.000 0.900 3 V CB 1.452 33.289 31.823 0.024 0.000 0.983 3 V HN 0.705 nan 8.190 nan 0.000 0.459 4 M N 3.934 123.555 119.600 0.035 0.000 2.205 4 M HA 0.457 4.935 4.480 -0.002 0.000 0.344 4 M C -0.199 176.140 176.300 0.066 0.000 1.085 4 M CA -0.227 55.093 55.300 0.034 0.000 1.001 4 M CB 1.223 33.827 32.600 0.007 0.000 1.626 4 M HN 0.531 nan 8.290 nan 0.000 0.442 5 T N 3.168 117.765 114.554 0.072 0.000 2.812 5 T HA 0.473 4.821 4.350 -0.002 0.000 0.282 5 T C -0.354 174.409 174.700 0.105 0.000 0.990 5 T CA -0.573 61.577 62.100 0.084 0.000 0.960 5 T CB 1.753 70.664 68.868 0.071 0.000 0.948 5 T HN 0.508 nan 8.240 nan 0.000 0.438 6 Q N 2.168 122.038 119.800 0.117 0.000 2.322 6 Q HA 0.615 4.954 4.340 -0.002 0.000 0.265 6 Q C -0.598 175.476 176.000 0.123 0.000 0.985 6 Q CA -0.691 55.201 55.803 0.147 0.000 0.849 6 Q CB 1.435 30.273 28.738 0.166 0.000 1.274 6 Q HN 0.826 nan 8.270 nan 0.000 0.449 7 T N 0.384 115.016 114.554 0.130 0.000 2.912 7 T HA 0.658 5.007 4.350 -0.002 0.000 0.299 7 T C -2.694 172.057 174.700 0.086 0.000 1.052 7 T CA -1.749 60.407 62.100 0.092 0.000 0.996 7 T CB 1.935 70.846 68.868 0.072 0.000 1.070 7 T HN 0.295 nan 8.240 nan 0.000 0.465 8 P HA 0.411 nan 4.420 nan 0.000 0.293 8 P C 0.406 177.738 177.300 0.054 0.000 1.304 8 P CA -0.729 62.401 63.100 0.050 0.000 0.767 8 P CB 1.212 32.932 31.700 0.034 0.000 1.247 9 L N -0.891 120.359 121.223 0.045 0.000 2.209 9 L HA 0.095 4.433 4.340 -0.002 0.000 0.207 9 L C 1.056 177.949 176.870 0.039 0.000 1.094 9 L CA 1.662 56.526 54.840 0.041 0.000 0.790 9 L CB -0.251 41.828 42.059 0.034 0.000 0.932 9 L HN 0.311 nan 8.230 nan 0.000 0.447 10 S N -0.458 115.265 115.700 0.038 0.000 2.541 10 S HA 0.637 5.106 4.470 -0.002 0.000 0.280 10 S C -1.303 173.323 174.600 0.043 0.000 1.112 10 S CA -0.429 57.797 58.200 0.045 0.000 0.925 10 S CB 2.535 65.759 63.200 0.039 0.000 1.067 10 S HN -0.055 nan 8.310 nan 0.000 0.479 11 L N 4.368 125.622 121.223 0.051 0.000 2.492 11 L HA 0.559 4.897 4.340 -0.002 0.000 0.258 11 L C -3.056 173.844 176.870 0.050 0.000 1.028 11 L CA -1.868 52.994 54.840 0.036 0.000 0.900 11 L CB 1.067 43.133 42.059 0.011 0.000 1.191 11 L HN 0.282 nan 8.230 nan 0.000 0.459 12 P HA 0.563 nan 4.420 nan 0.000 0.280 12 P C -1.202 176.130 177.300 0.053 0.000 1.244 12 P CA -0.246 62.902 63.100 0.080 0.000 0.784 12 P CB 1.543 33.300 31.700 0.095 0.000 0.913 13 V N -0.615 119.329 119.914 0.050 0.000 3.216 13 V HA 0.672 4.791 4.120 -0.002 0.000 0.302 13 V C -0.599 175.504 176.094 0.016 0.000 1.286 13 V CA -0.849 61.464 62.300 0.021 0.000 1.048 13 V CB 1.876 33.697 31.823 -0.003 0.000 1.081 13 V HN 0.357 nan 8.190 nan 0.000 0.442 14 S N 1.852 117.552 115.700 0.000 0.000 2.651 14 S HA 0.725 5.193 4.470 -0.002 0.000 0.291 14 S C -0.144 174.442 174.600 -0.024 0.000 1.141 14 S CA -0.765 57.428 58.200 -0.012 0.000 1.027 14 S CB 1.351 64.546 63.200 -0.009 0.000 1.043 14 S HN 0.745 nan 8.310 nan 0.000 0.530 15 L N 1.939 123.143 121.223 -0.031 0.000 2.559 15 L HA 0.213 4.551 4.340 -0.002 0.000 0.282 15 L C 1.636 178.485 176.870 -0.035 0.000 1.232 15 L CA 0.855 55.675 54.840 -0.034 0.000 0.885 15 L CB -0.560 41.477 42.059 -0.036 0.000 1.131 15 L HN 1.130 nan 8.230 nan 0.000 0.498 16 G N 2.000 110.775 108.800 -0.042 0.000 2.358 16 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.224 16 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.224 16 G C 0.215 175.085 174.900 -0.051 0.000 1.073 16 G CA 0.038 45.111 45.100 -0.045 0.000 0.635 16 G HN 0.624 nan 8.290 nan 0.000 0.509 17 D N 1.119 121.492 120.400 -0.045 0.000 2.390 17 D HA 0.448 5.086 4.640 -0.002 0.000 0.236 17 D C 0.717 176.976 176.300 -0.069 0.000 1.189 17 D CA 0.559 54.530 54.000 -0.048 0.000 0.887 17 D CB 0.462 41.241 40.800 -0.036 0.000 1.198 17 D HN 0.632 nan 8.370 nan 0.000 0.444 18 Q N -0.072 119.687 119.800 -0.069 0.000 2.214 18 Q HA 0.626 4.964 4.340 -0.002 0.000 0.251 18 Q C -1.579 174.367 176.000 -0.091 0.000 0.936 18 Q CA -0.827 54.923 55.803 -0.089 0.000 0.894 18 Q CB 1.249 29.941 28.738 -0.077 0.000 1.252 18 Q HN 0.462 nan 8.270 nan 0.000 0.448 19 A N 2.099 124.846 122.820 -0.121 0.000 2.475 19 A HA 0.718 5.036 4.320 -0.002 0.000 0.301 19 A C -1.282 176.214 177.584 -0.146 0.000 1.059 19 A CA -0.593 51.370 52.037 -0.124 0.000 0.710 19 A CB 2.383 21.296 19.000 -0.145 0.000 1.288 19 A HN 0.577 nan 8.150 nan 0.000 0.408 20 S N 0.742 116.369 115.700 -0.122 0.000 2.594 20 S HA 0.682 5.151 4.470 -0.002 0.000 0.296 20 S C -0.911 173.624 174.600 -0.108 0.000 1.124 20 S CA -0.280 57.848 58.200 -0.120 0.000 1.011 20 S CB 0.514 63.671 63.200 -0.072 0.000 1.016 20 S HN 0.508 nan 8.310 nan 0.000 0.485 21 I N 2.427 122.905 120.570 -0.153 0.000 2.465 21 I HA 0.469 4.637 4.170 -0.002 0.000 0.291 21 I C -0.025 176.131 176.117 0.064 0.000 1.014 21 I CA -0.502 60.762 61.300 -0.060 0.000 1.093 21 I CB 2.150 40.078 38.000 -0.119 0.000 1.267 21 I HN 0.489 nan 8.210 nan 0.000 0.431 22 S N 5.073 120.884 115.700 0.185 0.000 2.537 22 S HA 0.652 5.120 4.470 -0.002 0.000 0.301 22 S C -1.061 173.764 174.600 0.374 0.000 1.092 22 S CA -0.431 57.929 58.200 0.268 0.000 1.048 22 S CB 1.522 64.810 63.200 0.147 0.000 1.053 22 S HN 0.790 nan 8.310 nan 0.000 0.501 23 c N 5.853 124.701 118.600 0.412 0.000 2.551 23 c HA 0.712 5.280 4.570 -0.002 0.000 0.332 23 c C -0.861 173.390 174.090 0.269 0.000 1.139 23 c CA -0.533 55.965 56.329 0.282 0.000 1.328 23 c CB 0.449 43.025 42.510 0.109 0.000 1.903 23 c HN 1.042 nan 8.230 nan 0.000 0.459 24 R N 3.226 123.833 120.500 0.178 0.000 2.740 24 R HA 0.715 5.054 4.340 -0.002 0.000 0.282 24 R C -0.528 175.848 176.300 0.127 0.000 0.969 24 R CA -0.204 55.993 56.100 0.162 0.000 0.918 24 R CB 2.486 32.844 30.300 0.097 0.000 1.175 24 R HN 0.900 nan 8.270 nan 0.000 0.464 25 S N -0.568 115.218 115.700 0.143 0.000 2.532 25 S HA 0.155 4.623 4.470 -0.002 0.000 0.301 25 S C 0.993 175.630 174.600 0.062 0.000 1.083 25 S CA -0.695 57.559 58.200 0.091 0.000 1.025 25 S CB 1.904 65.169 63.200 0.109 0.000 1.056 25 S HN 0.675 nan 8.310 nan 0.000 0.494 26 S N 1.640 117.358 115.700 0.031 0.000 2.402 26 S HA -0.021 4.448 4.470 -0.002 0.000 0.229 26 S C 0.513 175.113 174.600 0.001 0.000 1.021 26 S CA 0.375 58.582 58.200 0.012 0.000 0.974 26 S CB -0.552 62.647 63.200 -0.003 0.000 0.800 26 S HN 0.829 nan 8.310 nan 0.000 0.484 27 Q N 0.495 120.295 119.800 -0.000 0.000 2.433 27 Q HA 0.544 4.883 4.340 -0.002 0.000 0.279 27 Q C -0.940 175.101 176.000 0.069 0.000 1.105 27 Q CA -0.684 55.116 55.803 -0.004 0.000 0.815 27 Q CB 1.889 30.564 28.738 -0.103 0.000 1.403 27 Q HN 0.222 nan 8.270 nan 0.000 0.435 28 S N 0.549 116.300 115.700 0.085 0.000 2.552 28 S HA 0.077 4.545 4.470 -0.002 0.000 0.289 28 S C 0.571 175.281 174.600 0.183 0.000 1.304 28 S CA -0.063 58.209 58.200 0.120 0.000 1.063 28 S CB 0.129 63.379 63.200 0.084 0.000 0.848 28 S HN 0.521 nan 8.310 nan 0.000 0.499 29 L N 4.897 126.214 121.223 0.157 0.000 2.700 29 L HA 0.243 4.582 4.340 -0.002 0.000 0.234 29 L C -0.327 176.542 176.870 -0.001 0.000 1.156 29 L CA -0.263 54.614 54.840 0.063 0.000 0.946 29 L CB 0.278 42.314 42.059 -0.037 0.000 1.216 29 L HN 0.403 nan 8.230 nan 0.000 0.493 30 V N -0.060 119.875 119.914 0.035 0.000 2.405 30 V HA 0.034 4.152 4.120 -0.002 0.000 0.264 30 V C 0.302 176.387 176.094 -0.016 0.000 1.048 30 V CA -0.454 61.843 62.300 -0.004 0.000 0.966 30 V CB 0.139 31.968 31.823 0.010 0.000 1.015 30 V HN 0.243 nan 8.190 nan 0.000 0.477 31 H N 3.784 122.790 119.070 -0.106 0.000 2.690 31 H HA 0.099 4.654 4.556 -0.002 0.000 0.365 31 H C 1.646 176.957 175.328 -0.029 0.000 1.142 31 H CA 0.705 56.715 56.048 -0.063 0.000 1.417 31 H CB 1.294 31.072 29.762 0.026 0.000 1.446 31 H HN 0.760 nan 8.280 nan 0.000 0.599 32 S N 2.155 117.630 115.700 -0.374 0.000 2.469 32 S HA -0.223 4.245 4.470 -0.002 0.000 0.238 32 S C 1.388 176.046 174.600 0.095 0.000 0.998 32 S CA 1.119 59.252 58.200 -0.111 0.000 0.957 32 S CB -0.371 62.735 63.200 -0.157 0.000 0.764 32 S HN 0.863 nan 8.310 nan 0.000 0.514 33 N N 1.121 120.054 118.700 0.388 0.000 2.461 33 N HA 0.248 4.987 4.740 -0.002 0.000 0.188 33 N C 1.262 176.837 175.510 0.108 0.000 1.134 33 N CA 0.740 53.934 53.050 0.241 0.000 0.878 33 N CB -0.579 38.045 38.487 0.229 0.000 0.972 33 N HN 0.627 nan 8.380 nan 0.000 0.456 34 G N -1.169 107.680 108.800 0.082 0.000 2.175 34 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.244 34 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.244 34 G C -0.436 174.415 174.900 -0.081 0.000 0.982 34 G CA -0.127 44.973 45.100 -0.000 0.000 0.641 34 G HN 0.453 nan 8.290 nan 0.000 0.527 35 N N 0.124 118.718 118.700 -0.177 0.000 2.477 35 N HA 0.611 5.349 4.740 -0.002 0.000 0.284 35 N C -0.644 174.565 175.510 -0.503 0.000 1.182 35 N CA 0.089 52.873 53.050 -0.443 0.000 0.949 35 N CB 1.326 39.304 38.487 -0.848 0.000 1.204 35 N HN 0.031 nan 8.380 nan 0.000 0.526 36 T N 1.963 116.202 114.554 -0.526 0.000 2.893 36 T HA 0.244 4.593 4.350 -0.002 0.000 0.324 36 T C -0.458 173.890 174.700 -0.585 0.000 1.082 36 T CA -0.313 61.552 62.100 -0.393 0.000 0.983 36 T CB -0.368 68.412 68.868 -0.145 0.000 1.005 36 T HN 0.236 nan 8.240 nan 0.000 0.475 37 Y N 3.811 123.861 120.300 -0.417 0.000 2.724 37 Y HA 0.305 4.853 4.550 -0.002 0.000 0.354 37 Y C 0.324 175.644 175.900 -0.966 0.000 1.270 37 Y CA -0.876 56.813 58.100 -0.685 0.000 1.902 37 Y CB -0.051 38.019 38.460 -0.651 0.000 1.981 37 Y HN 0.330 nan 8.280 nan 0.000 0.428 38 L N 4.279 124.983 121.223 -0.867 0.000 2.325 38 L HA 0.492 4.831 4.340 -0.002 0.000 0.281 38 L C -1.174 175.185 176.870 -0.851 0.000 1.004 38 L CA -0.378 53.884 54.840 -0.963 0.000 0.823 38 L CB 0.675 42.043 42.059 -1.152 0.000 1.236 38 L HN 0.406 nan 8.230 nan 0.000 0.415 39 H N 3.128 121.851 119.070 -0.578 0.000 2.747 39 H HA 0.385 4.940 4.556 -0.002 0.000 0.371 39 H C -1.482 173.436 175.328 -0.684 0.000 1.161 39 H CA -0.533 55.209 56.048 -0.511 0.000 1.167 39 H CB 1.267 30.769 29.762 -0.434 0.000 1.732 39 H HN 0.587 nan 8.280 nan 0.000 0.544 40 W N 1.383 122.517 121.300 -0.276 0.000 2.529 40 W HA 0.456 5.114 4.660 -0.003 0.000 0.321 40 W C -0.854 175.430 176.519 -0.392 0.000 1.047 40 W CA -0.487 56.747 57.345 -0.185 0.000 1.216 40 W CB 1.010 30.479 29.460 0.016 0.000 1.357 40 W HN 0.395 nan 8.180 nan 0.000 0.489 41 Y N 2.296 122.882 120.300 0.476 0.000 2.562 41 Y HA 0.674 5.222 4.550 -0.003 0.000 0.343 41 Y C -0.410 175.620 175.900 0.215 0.000 1.025 41 Y CA -1.519 56.764 58.100 0.305 0.000 1.082 41 Y CB 1.571 40.206 38.460 0.292 0.000 1.264 41 Y HN 0.155 nan 8.280 nan 0.000 0.478 42 L N 2.372 123.699 121.223 0.173 0.000 2.381 42 L HA 0.503 4.841 4.340 -0.002 0.000 0.274 42 L C -1.260 175.605 176.870 -0.008 0.000 0.988 42 L CA -0.659 54.072 54.840 -0.181 0.000 0.824 42 L CB 1.957 43.783 42.059 -0.388 0.000 1.263 42 L HN 0.792 nan 8.230 nan 0.000 0.410 43 Q N 5.025 124.835 119.800 0.016 0.000 2.368 43 Q HA 0.349 4.688 4.340 -0.002 0.000 0.263 43 Q C -1.132 174.868 176.000 0.001 0.000 1.009 43 Q CA -0.641 55.209 55.803 0.079 0.000 0.818 43 Q CB 1.430 30.316 28.738 0.247 0.000 1.239 43 Q HN 0.550 nan 8.270 nan 0.000 0.464 44 K N 3.992 124.386 120.400 -0.010 0.000 2.126 44 K HA 0.358 4.677 4.320 -0.002 0.000 0.257 44 K C -2.409 174.197 176.600 0.011 0.000 1.007 44 K CA -1.848 54.433 56.287 -0.010 0.000 0.928 44 K CB 0.547 33.042 32.500 -0.007 0.000 1.013 44 K HN 0.456 nan 8.250 nan 0.000 0.473 45 P HA -0.083 nan 4.420 nan 0.000 0.262 45 P C 0.526 177.835 177.300 0.014 0.000 1.182 45 P CA 0.971 64.084 63.100 0.021 0.000 0.761 45 P CB 0.436 32.145 31.700 0.015 0.000 0.795 46 G N 1.858 110.670 108.800 0.020 0.000 2.267 46 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.257 46 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.257 46 G C 0.185 175.088 174.900 0.006 0.000 0.998 46 G CA -0.042 45.065 45.100 0.011 0.000 0.620 46 G HN 0.573 nan 8.290 nan 0.000 0.529 47 Q N 0.301 120.105 119.800 0.007 0.000 2.252 47 Q HA 0.667 5.005 4.340 -0.002 0.000 0.256 47 Q C 0.477 176.477 176.000 0.000 0.000 1.020 47 Q CA -0.160 55.644 55.803 0.003 0.000 0.913 47 Q CB 1.430 30.171 28.738 0.006 0.000 1.286 47 Q HN 0.499 nan 8.270 nan 0.000 0.480 48 S N -0.040 115.656 115.700 -0.007 0.000 2.669 48 S HA 0.491 4.960 4.470 -0.002 0.000 0.270 48 S C -2.457 172.139 174.600 -0.007 0.000 1.225 48 S CA -1.361 56.825 58.200 -0.024 0.000 0.991 48 S CB 0.408 63.588 63.200 -0.033 0.000 0.987 48 S HN 0.273 nan 8.310 nan 0.000 0.552 49 P HA 0.286 nan 4.420 nan 0.000 0.268 49 P C -0.745 176.612 177.300 0.094 0.000 1.205 49 P CA -0.082 63.030 63.100 0.021 0.000 0.771 49 P CB 0.370 31.988 31.700 -0.137 0.000 0.858 50 K N 2.244 122.740 120.400 0.159 0.000 2.292 50 K HA 0.387 4.706 4.320 -0.002 0.000 0.257 50 K C -0.662 176.073 176.600 0.225 0.000 0.940 50 K CA -1.097 55.287 56.287 0.161 0.000 0.811 50 K CB 1.373 33.929 32.500 0.093 0.000 1.120 50 K HN 0.291 nan 8.250 nan 0.000 0.428 51 L N 4.604 125.933 121.223 0.176 0.000 2.455 51 L HA 0.078 4.417 4.340 -0.002 0.000 0.272 51 L C 0.211 177.100 176.870 0.030 0.000 1.174 51 L CA 0.660 55.492 54.840 -0.013 0.000 0.869 51 L CB 0.333 42.160 42.059 -0.386 0.000 1.130 51 L HN 0.758 nan 8.230 nan 0.000 0.474 52 L N 4.551 125.766 121.223 -0.014 0.000 2.453 52 L HA 0.321 4.659 4.340 -0.002 0.000 0.190 52 L C -0.131 176.798 176.870 0.098 0.000 1.093 52 L CA 0.006 54.851 54.840 0.008 0.000 0.834 52 L CB 0.138 42.144 42.059 -0.089 0.000 1.090 52 L HN 0.439 nan 8.230 nan 0.000 0.489 53 I N -1.128 119.524 120.570 0.137 0.000 2.509 53 I HA 0.305 4.474 4.170 -0.002 0.000 0.293 53 I C -1.203 175.053 176.117 0.232 0.000 1.020 53 I CA -0.359 61.078 61.300 0.227 0.000 1.088 53 I CB 1.936 40.134 38.000 0.330 0.000 1.267 53 I HN -0.138 nan 8.210 nan 0.000 0.430 54 Y N 5.183 125.499 120.300 0.028 0.000 2.393 54 Y HA 0.451 5.000 4.550 -0.002 0.000 0.341 54 Y C 0.018 175.997 175.900 0.132 0.000 0.988 54 Y CA -1.530 56.554 58.100 -0.026 0.000 1.078 54 Y CB 1.299 39.623 38.460 -0.227 0.000 1.203 54 Y HN 0.526 nan 8.280 nan 0.000 0.453 55 K N 4.356 124.794 120.400 0.065 0.000 3.653 55 K HA -0.219 4.100 4.320 -0.002 0.000 0.275 55 K C 0.494 177.075 176.600 -0.031 0.000 0.962 55 K CA 0.817 57.025 56.287 -0.132 0.000 0.773 55 K CB -1.427 30.968 32.500 -0.175 0.000 1.463 55 K HN 0.713 nan 8.250 nan 0.000 0.450 56 V N -3.095 116.808 119.914 -0.018 0.000 0.524 56 V HA -0.469 3.650 4.120 -0.002 0.000 0.092 56 V C 1.059 177.287 176.094 0.224 0.000 2.204 56 V CA 2.470 64.846 62.300 0.126 0.000 3.556 56 V CB -1.387 30.525 31.823 0.147 0.000 0.846 56 V HN 0.980 nan 8.190 nan 0.000 0.884 57 S N -1.390 114.407 115.700 0.161 0.000 3.009 57 S HA 0.302 4.770 4.470 -0.002 0.000 0.254 57 S C -0.060 174.628 174.600 0.145 0.000 1.004 57 S CA -0.157 58.137 58.200 0.157 0.000 1.119 57 S CB 0.075 63.347 63.200 0.120 0.000 1.075 57 S HN 0.665 nan 8.310 nan 0.000 0.618 58 N N 2.689 121.489 118.700 0.166 0.000 2.414 58 N HA 0.242 4.981 4.740 -0.002 0.000 0.256 58 N C -0.594 175.033 175.510 0.196 0.000 1.029 58 N CA -0.210 52.941 53.050 0.170 0.000 0.948 58 N CB 1.088 39.688 38.487 0.189 0.000 1.102 58 N HN 0.325 nan 8.380 nan 0.000 0.496 59 R N 1.864 122.465 120.500 0.168 0.000 2.421 59 R HA 0.070 4.408 4.340 -0.002 0.000 0.305 59 R C 0.077 176.504 176.300 0.212 0.000 1.039 59 R CA -0.178 56.029 56.100 0.177 0.000 1.003 59 R CB 0.239 30.623 30.300 0.141 0.000 0.959 59 R HN 0.342 nan 8.270 nan 0.000 0.427 60 F N 1.933 121.895 119.950 0.020 0.000 2.490 60 F HA -0.003 4.522 4.527 -0.003 0.000 0.336 60 F C 0.765 176.554 175.800 -0.019 0.000 1.178 60 F CA -0.133 57.849 58.000 -0.030 0.000 1.301 60 F CB 0.935 39.890 39.000 -0.076 0.000 1.175 60 F HN 0.352 nan 8.300 nan 0.000 0.593 61 S N 2.358 117.617 115.700 -0.735 0.000 2.575 61 S HA 0.347 4.815 4.470 -0.002 0.000 0.295 61 S C 0.922 175.262 174.600 -0.433 0.000 1.267 61 S CA 0.789 58.646 58.200 -0.571 0.000 1.074 61 S CB -0.613 62.175 63.200 -0.687 0.000 0.829 61 S HN 1.566 nan 8.310 nan 0.000 0.497 62 G N 2.968 111.649 108.800 -0.198 0.000 2.159 62 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.256 62 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.256 62 G C 0.045 174.928 174.900 -0.029 0.000 0.977 62 G CA 0.105 45.141 45.100 -0.107 0.000 0.652 62 G HN 0.942 nan 8.290 nan 0.000 0.531 63 V N 1.654 121.570 119.914 0.005 0.000 2.481 63 V HA 0.481 4.600 4.120 -0.002 0.000 0.286 63 V C -1.302 174.886 176.094 0.157 0.000 1.042 63 V CA -1.494 60.860 62.300 0.089 0.000 0.928 63 V CB 1.507 33.389 31.823 0.097 0.000 0.986 63 V HN 0.138 nan 8.190 nan 0.000 0.462 64 P HA 0.105 nan 4.420 nan 0.000 0.269 64 P C 0.345 177.758 177.300 0.187 0.000 1.209 64 P CA -0.136 63.088 63.100 0.207 0.000 0.776 64 P CB 0.476 32.315 31.700 0.232 0.000 0.876 65 D N 1.790 122.237 120.400 0.079 0.000 2.351 65 D HA -0.135 4.503 4.640 -0.002 0.000 0.216 65 D C 1.558 177.854 176.300 -0.006 0.000 0.968 65 D CA 0.847 54.874 54.000 0.045 0.000 0.899 65 D CB -0.005 40.805 40.800 0.016 0.000 0.907 65 D HN 0.525 nan 8.370 nan 0.000 0.514 66 R N -0.406 120.042 120.500 -0.087 0.000 2.323 66 R HA 0.041 4.380 4.340 -0.002 0.000 0.198 66 R C 0.060 176.127 176.300 -0.387 0.000 0.988 66 R CA 0.132 56.086 56.100 -0.243 0.000 1.041 66 R CB -0.301 29.803 30.300 -0.326 0.000 0.926 66 R HN -0.078 nan 8.270 nan 0.000 0.476 67 F N 1.858 121.799 119.950 -0.014 0.000 2.415 67 F HA 0.354 4.879 4.527 -0.003 0.000 0.348 67 F C 0.232 176.008 175.800 -0.039 0.000 1.119 67 F CA -0.578 57.402 58.000 -0.034 0.000 1.069 67 F CB 1.770 40.775 39.000 0.008 0.000 1.124 67 F HN 0.048 nan 8.300 nan 0.000 0.472 68 S N 1.295 117.034 115.700 0.066 0.000 2.569 68 S HA 0.922 5.391 4.470 -0.002 0.000 0.280 68 S C -0.542 174.049 174.600 -0.015 0.000 1.111 68 S CA -0.950 57.274 58.200 0.039 0.000 0.887 68 S CB 1.814 65.020 63.200 0.009 0.000 1.095 68 S HN 0.860 nan 8.310 nan 0.000 0.476 69 G N -0.054 108.772 108.800 0.043 0.000 2.448 69 G HA2 0.681 4.640 3.960 -0.002 0.000 0.324 69 G HA3 0.681 4.640 3.960 -0.002 0.000 0.324 69 G C -1.007 173.974 174.900 0.135 0.000 1.203 69 G CA -0.695 44.455 45.100 0.082 0.000 0.954 69 G HN 0.861 nan 8.290 nan 0.000 0.480 70 S N -0.757 115.057 115.700 0.190 0.000 2.596 70 S HA 0.928 5.396 4.470 -0.002 0.000 0.270 70 S C -0.002 174.731 174.600 0.222 0.000 1.155 70 S CA 0.578 58.874 58.200 0.160 0.000 0.827 70 S CB 1.524 64.768 63.200 0.073 0.000 1.130 70 S HN 2.370 nan 8.310 nan 0.000 0.467 71 G N 1.049 109.912 108.800 0.106 0.000 2.331 71 G HA2 0.441 4.399 3.960 -0.002 0.000 0.402 71 G HA3 0.441 4.399 3.960 -0.002 0.000 0.402 71 G C -0.752 174.059 174.900 -0.148 0.000 1.275 71 G CA 0.384 45.433 45.100 -0.085 0.000 1.003 71 G HN 2.104 nan 8.290 nan 0.000 0.500 72 S N -2.149 113.218 115.700 -0.556 0.000 2.686 72 S HA 0.773 5.241 4.470 -0.002 0.000 0.273 72 S C 1.194 175.534 174.600 -0.433 0.000 1.060 72 S CA 0.758 58.794 58.200 -0.272 0.000 0.845 72 S CB 1.006 64.146 63.200 -0.101 0.000 1.086 72 S HN 3.146 nan 8.310 nan 0.000 0.461 73 G N 1.652 110.398 108.800 -0.090 0.000 3.729 73 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.327 73 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.327 73 G C 0.837 175.762 174.900 0.041 0.000 1.293 73 G CA 1.814 46.891 45.100 -0.038 0.000 1.011 73 G HN 2.427 nan 8.290 nan 0.000 0.673 74 T N -2.583 111.878 114.554 -0.154 0.000 3.192 74 T HA 0.451 4.800 4.350 -0.002 0.000 0.295 74 T C -0.477 174.140 174.700 -0.138 0.000 0.947 74 T CA 0.860 62.982 62.100 0.037 0.000 0.916 74 T CB 0.789 69.686 68.868 0.047 0.000 1.169 74 T HN 0.495 nan 8.240 nan 0.000 0.540 75 D N 1.308 121.323 120.400 -0.642 0.000 2.492 75 D HA 0.577 5.215 4.640 -0.002 0.000 0.248 75 D C -1.226 174.588 176.300 -0.810 0.000 1.101 75 D CA -0.217 53.520 54.000 -0.438 0.000 0.840 75 D CB 1.532 42.191 40.800 -0.234 0.000 1.209 75 D HN 0.237 nan 8.370 nan 0.000 0.524 76 F N 0.155 120.174 119.950 0.115 0.000 2.588 76 F HA 0.528 5.053 4.527 -0.002 0.000 0.310 76 F C 0.583 176.576 175.800 0.321 0.000 1.082 76 F CA -0.903 57.219 58.000 0.203 0.000 0.929 76 F CB 2.371 41.499 39.000 0.213 0.000 1.254 76 F HN 0.044 nan 8.300 nan 0.000 0.455 77 T N 1.914 116.731 114.554 0.438 0.000 2.909 77 T HA 0.656 5.005 4.350 -0.002 0.000 0.299 77 T C -2.007 172.693 174.700 0.001 0.000 1.073 77 T CA -0.734 61.513 62.100 0.245 0.000 0.999 77 T CB 1.739 70.660 68.868 0.088 0.000 1.098 77 T HN 0.767 nan 8.240 nan 0.000 0.477 78 L N 3.181 124.151 121.223 -0.422 0.000 2.325 78 L HA 0.644 4.983 4.340 -0.002 0.000 0.281 78 L C -0.885 175.739 176.870 -0.411 0.000 1.004 78 L CA -0.675 53.699 54.840 -0.777 0.000 0.823 78 L CB 1.424 42.400 42.059 -1.805 0.000 1.236 78 L HN 0.856 nan 8.230 nan 0.000 0.415 79 K N 6.141 126.386 120.400 -0.259 0.000 2.207 79 K HA 0.624 4.943 4.320 -0.002 0.000 0.255 79 K C -1.049 175.437 176.600 -0.190 0.000 0.941 79 K CA -0.615 55.558 56.287 -0.190 0.000 0.825 79 K CB 2.694 35.118 32.500 -0.127 0.000 1.119 79 K HN 0.532 nan 8.250 nan 0.000 0.430 80 I N 2.152 122.582 120.570 -0.232 0.000 2.420 80 I HA 0.087 4.256 4.170 -0.002 0.000 0.282 80 I C 0.862 176.819 176.117 -0.267 0.000 1.019 80 I CA -0.300 60.792 61.300 -0.347 0.000 1.130 80 I CB 1.854 39.635 38.000 -0.365 0.000 1.262 80 I HN 0.655 nan 8.210 nan 0.000 0.454 81 S N 4.679 120.225 115.700 -0.257 0.000 2.359 81 S HA -0.077 4.392 4.470 -0.002 0.000 0.222 81 S C 0.806 175.313 174.600 -0.154 0.000 1.038 81 S CA 1.472 59.567 58.200 -0.175 0.000 1.051 81 S CB -0.076 63.032 63.200 -0.153 0.000 0.944 81 S HN 0.583 nan 8.310 nan 0.000 0.433 82 R N 0.696 121.090 120.500 -0.177 0.000 2.507 82 R HA 0.407 4.746 4.340 -0.002 0.000 0.298 82 R C -1.494 174.719 176.300 -0.144 0.000 1.087 82 R CA -0.308 55.713 56.100 -0.131 0.000 0.917 82 R CB 1.754 31.995 30.300 -0.099 0.000 1.173 82 R HN 0.008 nan 8.270 nan 0.000 0.472 83 V N 3.153 122.997 119.914 -0.117 0.000 2.599 83 V HA -0.027 4.091 4.120 -0.002 0.000 0.300 83 V C 0.672 176.736 176.094 -0.051 0.000 1.034 83 V CA 0.632 62.880 62.300 -0.086 0.000 1.115 83 V CB 0.510 32.300 31.823 -0.054 0.000 0.934 83 V HN 0.690 nan 8.190 nan 0.000 0.485 84 E N 2.526 122.713 120.200 -0.022 0.000 2.264 84 E HA 0.602 4.950 4.350 -0.002 0.000 0.260 84 E C 0.936 177.548 176.600 0.020 0.000 0.961 84 E CA -0.329 56.069 56.400 -0.003 0.000 0.834 84 E CB 1.683 31.388 29.700 0.009 0.000 1.230 84 E HN 0.630 nan 8.360 nan 0.000 0.412 85 A N 1.300 124.125 122.820 0.007 0.000 2.019 85 A HA -0.206 4.113 4.320 -0.002 0.000 0.219 85 A C 1.683 179.283 177.584 0.028 0.000 1.164 85 A CA 1.736 53.775 52.037 0.003 0.000 0.644 85 A CB -0.656 18.331 19.000 -0.022 0.000 0.805 85 A HN 0.721 nan 8.150 nan 0.000 0.449 86 E N -0.358 119.869 120.200 0.046 0.000 2.511 86 E HA -0.090 4.259 4.350 -0.002 0.000 0.196 86 E C 0.058 176.728 176.600 0.117 0.000 1.066 86 E CA 0.756 57.194 56.400 0.063 0.000 0.871 86 E CB -0.161 29.575 29.700 0.059 0.000 0.863 86 E HN 0.430 nan 8.360 nan 0.000 0.520 87 D N 1.147 121.648 120.400 0.168 0.000 2.340 87 D HA 0.043 4.681 4.640 -0.002 0.000 0.220 87 D C 0.727 177.200 176.300 0.288 0.000 1.039 87 D CA 0.013 54.198 54.000 0.307 0.000 0.866 87 D CB 0.080 41.097 40.800 0.362 0.000 0.913 87 D HN 0.283 nan 8.370 nan 0.000 0.523 88 L N 0.533 121.852 121.223 0.160 0.000 2.483 88 L HA 0.352 4.691 4.340 -0.002 0.000 0.276 88 L C 0.656 177.581 176.870 0.091 0.000 1.213 88 L CA 0.621 55.539 54.840 0.130 0.000 0.843 88 L CB 0.291 42.383 42.059 0.055 0.000 1.107 88 L HN 0.252 nan 8.230 nan 0.000 0.487 89 G N 2.739 111.597 108.800 0.097 0.000 2.334 89 G HA2 0.084 4.043 3.960 -0.002 0.000 0.315 89 G HA3 0.084 4.043 3.960 -0.002 0.000 0.315 89 G C -1.619 173.282 174.900 0.001 0.000 1.284 89 G CA -0.462 44.646 45.100 0.013 0.000 0.985 89 G HN 0.631 nan 8.290 nan 0.000 0.504 90 V N 0.641 120.503 119.914 -0.086 0.000 2.439 90 V HA 0.606 4.724 4.120 -0.002 0.000 0.282 90 V C -0.632 175.283 176.094 -0.300 0.000 1.039 90 V CA -0.528 61.679 62.300 -0.156 0.000 0.913 90 V CB 1.045 32.715 31.823 -0.255 0.000 0.983 90 V HN 0.577 nan 8.190 nan 0.000 0.460 91 Y N 4.192 124.417 120.300 -0.125 0.000 2.342 91 Y HA 0.711 5.260 4.550 -0.002 0.000 0.334 91 Y C -0.269 175.636 175.900 0.007 0.000 1.067 91 Y CA -0.639 57.516 58.100 0.092 0.000 1.128 91 Y CB 1.402 39.968 38.460 0.178 0.000 1.200 91 Y HN 0.491 nan 8.280 nan 0.000 0.464 92 F N 1.332 121.595 119.950 0.521 0.000 2.588 92 F HA 0.673 5.198 4.527 -0.003 0.000 0.314 92 F C -0.294 175.753 175.800 0.412 0.000 1.069 92 F CA -1.190 57.076 58.000 0.444 0.000 0.931 92 F CB 1.429 40.673 39.000 0.406 0.000 1.260 92 F HN 0.547 nan 8.300 nan 0.000 0.465 93 c N -0.026 118.734 118.600 0.268 0.000 2.595 93 c HA 0.975 5.543 4.570 -0.002 0.000 0.338 93 c C -0.280 173.765 174.090 -0.076 0.000 1.219 93 c CA -0.931 55.196 56.329 -0.336 0.000 1.811 93 c CB 0.964 42.842 42.510 -1.053 0.000 2.313 93 c HN 0.981 nan 8.230 nan 0.000 0.499 94 S N 0.563 116.086 115.700 -0.294 0.000 2.579 94 S HA 0.782 5.251 4.470 -0.002 0.000 0.272 94 S C -1.465 172.782 174.600 -0.588 0.000 1.141 94 S CA -0.503 57.425 58.200 -0.453 0.000 0.843 94 S CB 1.715 64.550 63.200 -0.609 0.000 1.122 94 S HN 1.292 nan 8.310 nan 0.000 0.468 95 Q N 0.108 119.567 119.800 -0.567 0.000 2.365 95 Q HA 0.786 5.124 4.340 -0.002 0.000 0.269 95 Q C -0.539 175.052 176.000 -0.682 0.000 1.061 95 Q CA -0.530 54.937 55.803 -0.560 0.000 0.816 95 Q CB 1.854 30.391 28.738 -0.335 0.000 1.325 95 Q HN 0.849 nan 8.270 nan 0.000 0.446 96 S N 0.158 115.341 115.700 -0.863 0.000 2.977 96 S HA 0.199 4.668 4.470 -0.002 0.000 0.250 96 S C 0.136 174.243 174.600 -0.821 0.000 1.005 96 S CA -0.223 57.102 58.200 -1.458 0.000 1.081 96 S CB 0.216 61.980 63.200 -2.394 0.000 1.018 96 S HN 0.608 nan 8.310 nan 0.000 0.539 97 T N 1.785 116.088 114.554 -0.417 0.000 3.009 97 T HA 0.152 4.500 4.350 -0.002 0.000 0.258 97 T C 0.156 174.652 174.700 -0.341 0.000 1.063 97 T CA 0.769 62.744 62.100 -0.210 0.000 1.139 97 T CB -0.077 68.634 68.868 -0.261 0.000 0.890 97 T HN 0.564 nan 8.240 nan 0.000 0.471 98 H N 0.162 119.233 119.070 0.001 0.000 2.524 98 H HA 0.521 5.076 4.556 -0.002 0.000 0.353 98 H C -0.855 174.577 175.328 0.173 0.000 1.136 98 H CA -0.652 55.438 56.048 0.071 0.000 1.193 98 H CB 1.671 31.449 29.762 0.027 0.000 1.558 98 H HN -0.075 nan 8.280 nan 0.000 0.515 99 V N 5.282 125.377 119.914 0.302 0.000 2.407 99 V HA 0.166 4.284 4.120 -0.002 0.000 0.278 99 V C -1.525 174.671 176.094 0.170 0.000 1.037 99 V CA -1.270 61.182 62.300 0.253 0.000 0.900 99 V CB 1.117 33.026 31.823 0.142 0.000 0.983 99 V HN 0.653 nan 8.190 nan 0.000 0.459 100 P HA 0.177 nan 4.420 nan 0.000 0.275 100 P C -0.885 176.586 177.300 0.284 0.000 1.228 100 P CA -0.588 62.611 63.100 0.166 0.000 0.786 100 P CB 0.703 32.463 31.700 0.100 0.000 0.927 101 W N 1.819 123.101 121.300 -0.031 0.000 2.181 101 W HA 0.301 4.959 4.660 -0.003 0.000 0.335 101 W C 0.880 177.330 176.519 -0.116 0.000 1.310 101 W CA 0.236 57.514 57.345 -0.110 0.000 1.226 101 W CB -0.090 29.293 29.460 -0.130 0.000 1.155 101 W HN 0.373 nan 8.180 nan 0.000 0.565 102 T N -0.055 114.451 114.554 -0.080 0.000 2.896 102 T HA 0.777 5.126 4.350 -0.002 0.000 0.297 102 T C -1.165 173.362 174.700 -0.289 0.000 1.108 102 T CA -0.902 61.170 62.100 -0.047 0.000 1.004 102 T CB 1.601 70.490 68.868 0.034 0.000 1.159 102 T HN 0.028 nan 8.240 nan 0.000 0.499 103 F N 0.244 120.208 119.950 0.023 0.000 2.522 103 F HA 0.717 5.242 4.527 -0.002 0.000 0.324 103 F C 1.178 177.033 175.800 0.092 0.000 1.077 103 F CA -0.675 57.346 58.000 0.037 0.000 0.944 103 F CB 1.701 40.686 39.000 -0.025 0.000 1.175 103 F HN 1.036 nan 8.300 nan 0.000 0.468 104 G N 0.123 109.103 108.800 0.300 0.000 2.667 104 G HA2 0.370 4.328 3.960 -0.002 0.000 0.250 104 G HA3 0.370 4.328 3.960 -0.002 0.000 0.250 104 G C 0.929 176.042 174.900 0.355 0.000 1.212 104 G CA -0.221 45.029 45.100 0.249 0.000 0.874 104 G HN 0.961 nan 8.290 nan 0.000 0.561 105 G N -1.310 107.637 108.800 0.245 0.000 2.920 105 G HA2 0.498 4.456 3.960 -0.002 0.000 0.208 105 G HA3 0.498 4.456 3.960 -0.002 0.000 0.208 105 G C 0.962 175.965 174.900 0.171 0.000 1.159 105 G CA 0.878 46.119 45.100 0.234 0.000 0.784 105 G HN 1.931 nan 8.290 nan 0.000 0.535 106 G N -1.356 107.485 108.800 0.067 0.000 2.705 106 G HA2 0.080 4.039 3.960 -0.002 0.000 0.686 106 G HA3 0.080 4.039 3.960 -0.002 0.000 0.686 106 G C -0.520 174.302 174.900 -0.130 0.000 1.285 106 G CA -0.363 44.533 45.100 -0.340 0.000 0.800 106 G HN 0.603 nan 8.290 nan 0.000 0.611 107 T N 2.096 116.597 114.554 -0.087 0.000 2.809 107 T HA 0.502 4.851 4.350 -0.002 0.000 0.284 107 T C 0.282 175.023 174.700 0.068 0.000 0.992 107 T CA -0.590 61.532 62.100 0.038 0.000 0.957 107 T CB 1.576 70.509 68.868 0.108 0.000 0.942 107 T HN 0.698 nan 8.240 nan 0.000 0.439 108 K N 3.426 123.858 120.400 0.054 0.000 2.297 108 K HA 0.412 4.730 4.320 -0.002 0.000 0.286 108 K C -0.678 175.999 176.600 0.129 0.000 1.053 108 K CA -0.691 55.648 56.287 0.087 0.000 0.940 108 K CB 0.517 33.056 32.500 0.064 0.000 1.019 108 K HN 0.384 nan 8.250 nan 0.000 0.475 109 L N 4.746 126.086 121.223 0.195 0.000 2.265 109 L HA 0.230 4.569 4.340 -0.002 0.000 0.288 109 L C -0.734 176.224 176.870 0.146 0.000 1.058 109 L CA 0.341 55.285 54.840 0.174 0.000 0.809 109 L CB 0.928 43.151 42.059 0.273 0.000 1.179 109 L HN 0.647 nan 8.230 nan 0.000 0.429 110 E N 5.540 125.815 120.200 0.125 0.000 2.212 110 E HA 0.417 4.765 4.350 -0.002 0.000 0.268 110 E C -0.992 175.681 176.600 0.123 0.000 0.902 110 E CA -0.694 55.795 56.400 0.148 0.000 0.779 110 E CB 2.559 32.373 29.700 0.190 0.000 1.172 110 E HN 0.492 nan 8.360 nan 0.000 0.409 111 I N 2.746 123.380 120.570 0.107 0.000 2.312 111 I HA 0.161 4.330 4.170 -0.002 0.000 0.290 111 I C 0.069 176.204 176.117 0.031 0.000 1.008 111 I CA -0.473 60.853 61.300 0.043 0.000 1.226 111 I CB 0.871 38.863 38.000 -0.014 0.000 1.371 111 I HN 0.206 nan 8.210 nan 0.000 0.468 112 K N 7.324 127.751 120.400 0.045 0.000 2.339 112 K HA 0.355 4.674 4.320 -0.002 0.000 0.286 112 K C -0.253 176.251 176.600 -0.161 0.000 1.050 112 K CA -0.207 56.114 56.287 0.057 0.000 0.956 112 K CB 0.835 33.402 32.500 0.112 0.000 0.990 112 K HN 0.604 nan 8.250 nan 0.000 0.475 113 R N 0.809 121.029 120.500 -0.467 0.000 2.846 113 R HA 0.654 4.992 4.340 -0.002 0.000 0.263 113 R C -1.245 174.912 176.300 -0.238 0.000 1.080 113 R CA -1.116 54.746 56.100 -0.397 0.000 0.961 113 R CB 0.741 30.737 30.300 -0.507 0.000 1.231 113 R HN 0.427 nan 8.270 nan 0.000 0.465 114 A N 1.182 123.944 122.820 -0.097 0.000 2.425 114 A HA 0.226 4.544 4.320 -0.002 0.000 0.249 114 A C -0.645 177.038 177.584 0.165 0.000 1.084 114 A CA -0.328 51.738 52.037 0.049 0.000 0.781 114 A CB -0.165 18.855 19.000 0.034 0.000 1.019 114 A HN 0.667 nan 8.150 nan 0.000 0.490 115 D N 0.433 120.997 120.400 0.274 0.000 2.443 115 D HA 0.401 5.039 4.640 -0.002 0.000 0.234 115 D C 0.182 176.654 176.300 0.287 0.000 1.172 115 D CA 1.714 55.937 54.000 0.371 0.000 0.878 115 D CB 0.582 41.542 40.800 0.266 0.000 1.204 115 D HN 0.814 nan 8.370 nan 0.000 0.453 116 A N 0.481 123.509 122.820 0.347 0.000 2.488 116 A HA 0.674 4.993 4.320 -0.002 0.000 0.295 116 A C -0.622 177.089 177.584 0.211 0.000 1.045 116 A CA -0.587 51.590 52.037 0.234 0.000 0.703 116 A CB 1.397 20.516 19.000 0.198 0.000 1.271 116 A HN 0.564 nan 8.150 nan 0.000 0.400 117 A N 2.824 125.725 122.820 0.136 0.000 2.304 117 A HA 0.794 5.113 4.320 -0.002 0.000 0.271 117 A C -2.557 175.048 177.584 0.034 0.000 1.091 117 A CA -1.472 50.595 52.037 0.049 0.000 0.812 117 A CB -0.380 18.665 19.000 0.075 0.000 1.056 117 A HN 0.532 nan 8.150 nan 0.000 0.489 118 P HA 0.208 nan 4.420 nan 0.000 0.271 118 P C -0.520 176.830 177.300 0.084 0.000 1.216 118 P CA 0.306 63.456 63.100 0.082 0.000 0.771 118 P CB 0.544 32.198 31.700 -0.076 0.000 0.864 119 T N 2.817 117.447 114.554 0.127 0.000 2.762 119 T HA 0.297 4.645 4.350 -0.002 0.000 0.303 119 T C 0.080 174.849 174.700 0.116 0.000 0.977 119 T CA -0.333 61.826 62.100 0.098 0.000 0.961 119 T CB 0.043 68.969 68.868 0.097 0.000 0.944 119 T HN 0.016 nan 8.240 nan 0.000 0.481 120 V N 3.560 123.519 119.914 0.076 0.000 2.481 120 V HA 0.569 4.688 4.120 -0.002 0.000 0.286 120 V C 0.224 176.356 176.094 0.063 0.000 1.042 120 V CA -0.595 61.748 62.300 0.072 0.000 0.928 120 V CB 1.672 33.497 31.823 0.005 0.000 0.986 120 V HN 0.886 nan 8.190 nan 0.000 0.462 121 S N 4.593 120.357 115.700 0.106 0.000 2.557 121 S HA 0.672 5.141 4.470 -0.002 0.000 0.291 121 S C -0.667 173.888 174.600 -0.076 0.000 1.116 121 S CA -0.396 57.816 58.200 0.020 0.000 0.992 121 S CB 1.869 65.217 63.200 0.246 0.000 1.028 121 S HN 0.679 nan 8.310 nan 0.000 0.484 122 I N 2.628 123.012 120.570 -0.310 0.000 2.493 122 I HA 0.661 4.830 4.170 -0.002 0.000 0.298 122 I C -1.873 173.872 176.117 -0.620 0.000 0.998 122 I CA -1.032 60.127 61.300 -0.236 0.000 1.137 122 I CB 0.912 38.872 38.000 -0.066 0.000 1.310 122 I HN 0.556 nan 8.210 nan 0.000 0.445 123 F N 7.820 127.652 119.950 -0.197 0.000 2.539 123 F HA 0.518 5.044 4.527 -0.002 0.000 0.328 123 F C -2.254 173.325 175.800 -0.367 0.000 1.148 123 F CA -1.910 55.926 58.000 -0.272 0.000 0.940 123 F CB 1.622 40.473 39.000 -0.248 0.000 1.194 123 F HN 0.250 nan 8.300 nan 0.000 0.438 124 P HA 0.316 nan 4.420 nan 0.000 0.279 124 P C -2.749 174.398 177.300 -0.257 0.000 1.252 124 P CA -1.872 60.867 63.100 -0.601 0.000 0.811 124 P CB 0.704 31.832 31.700 -0.953 0.000 1.035 125 P HA 0.010 nan 4.420 nan 0.000 0.266 125 P C 0.209 177.419 177.300 -0.150 0.000 1.193 125 P CA 0.426 63.371 63.100 -0.259 0.000 0.770 125 P CB 0.075 31.495 31.700 -0.466 0.000 0.836 126 S N 0.438 116.072 115.700 -0.111 0.000 2.617 126 S HA 0.152 4.621 4.470 -0.002 0.000 0.269 126 S C 1.474 176.039 174.600 -0.058 0.000 1.292 126 S CA 0.020 58.184 58.200 -0.061 0.000 1.010 126 S CB 0.702 63.873 63.200 -0.048 0.000 0.944 126 S HN 0.511 nan 8.310 nan 0.000 0.536 127 S N 0.969 116.653 115.700 -0.027 0.000 2.370 127 S HA -0.240 4.228 4.470 -0.002 0.000 0.226 127 S C 1.379 175.963 174.600 -0.026 0.000 1.033 127 S CA 1.390 59.581 58.200 -0.015 0.000 1.011 127 S CB -0.944 62.256 63.200 0.000 0.000 0.852 127 S HN 0.835 nan 8.310 nan 0.000 0.457 128 E N 1.188 121.371 120.200 -0.029 0.000 2.118 128 E HA -0.234 4.114 4.350 -0.002 0.000 0.195 128 E C 2.362 178.936 176.600 -0.043 0.000 0.992 128 E CA 1.352 57.734 56.400 -0.030 0.000 0.804 128 E CB -0.257 29.426 29.700 -0.028 0.000 0.741 128 E HN 0.757 nan 8.360 nan 0.000 0.458 129 Q N 0.869 120.631 119.800 -0.064 0.000 2.083 129 Q HA -0.130 4.208 4.340 -0.002 0.000 0.198 129 Q C 2.305 178.256 176.000 -0.081 0.000 0.969 129 Q CA 0.788 56.543 55.803 -0.080 0.000 0.838 129 Q CB 0.028 28.698 28.738 -0.113 0.000 0.900 129 Q HN 0.283 nan 8.270 nan 0.000 0.436 130 L N 0.151 121.321 121.223 -0.088 0.000 2.043 130 L HA -0.222 4.117 4.340 -0.002 0.000 0.212 130 L C 2.446 179.300 176.870 -0.028 0.000 1.075 130 L CA 1.617 56.418 54.840 -0.065 0.000 0.752 130 L CB -0.708 41.327 42.059 -0.040 0.000 0.891 130 L HN 0.290 nan 8.230 nan 0.000 0.432 131 T N -0.823 113.717 114.554 -0.022 0.000 2.833 131 T HA -0.156 4.192 4.350 -0.002 0.000 0.269 131 T C 2.014 176.705 174.700 -0.015 0.000 1.054 131 T CA 1.593 63.686 62.100 -0.012 0.000 1.135 131 T CB -0.206 68.655 68.868 -0.010 0.000 0.869 131 T HN 0.559 nan 8.240 nan 0.000 0.466 132 S N 0.431 116.117 115.700 -0.024 0.000 2.515 132 S HA 0.260 4.728 4.470 -0.002 0.000 0.231 132 S C 1.716 176.303 174.600 -0.022 0.000 0.987 132 S CA 0.695 58.881 58.200 -0.023 0.000 0.936 132 S CB -0.379 62.803 63.200 -0.030 0.000 0.766 132 S HN 0.753 nan 8.310 nan 0.000 0.528 133 G N -0.223 108.563 108.800 -0.023 0.000 2.142 133 G HA2 0.041 4.000 3.960 -0.002 0.000 0.225 133 G HA3 0.041 4.000 3.960 -0.002 0.000 0.225 133 G C 0.183 175.066 174.900 -0.029 0.000 1.015 133 G CA -0.262 44.828 45.100 -0.016 0.000 0.716 133 G HN 1.164 nan 8.290 nan 0.000 0.508 134 G N -1.246 107.521 108.800 -0.056 0.000 2.481 134 G HA2 0.895 4.853 3.960 -0.002 0.000 0.315 134 G HA3 0.895 4.853 3.960 -0.002 0.000 0.315 134 G C -0.381 174.433 174.900 -0.143 0.000 1.231 134 G CA -0.125 44.928 45.100 -0.079 0.000 0.968 134 G HN 1.680 nan 8.290 nan 0.000 0.482 135 A N 0.913 123.622 122.820 -0.185 0.000 2.702 135 A HA 0.694 5.013 4.320 -0.002 0.000 0.305 135 A C -0.167 177.225 177.584 -0.321 0.000 1.213 135 A CA -0.400 51.421 52.037 -0.360 0.000 0.745 135 A CB 0.947 19.636 19.000 -0.519 0.000 1.161 135 A HN 0.619 nan 8.150 nan 0.000 0.445 136 S N 0.816 116.349 115.700 -0.278 0.000 2.457 136 S HA 0.534 5.003 4.470 -0.002 0.000 0.289 136 S C -0.029 174.420 174.600 -0.252 0.000 1.163 136 S CA -0.327 57.730 58.200 -0.237 0.000 1.078 136 S CB 1.095 64.194 63.200 -0.169 0.000 0.987 136 S HN 0.601 nan 8.310 nan 0.000 0.482 137 V N 4.986 124.735 119.914 -0.274 0.000 2.347 137 V HA 0.434 4.553 4.120 -0.002 0.000 0.280 137 V C -0.174 175.887 176.094 -0.055 0.000 1.021 137 V CA -0.683 61.505 62.300 -0.187 0.000 0.847 137 V CB 1.164 32.823 31.823 -0.274 0.000 0.990 137 V HN 0.618 nan 8.190 nan 0.000 0.444 138 V N 3.815 123.759 119.914 0.050 0.000 2.483 138 V HA 0.508 4.627 4.120 -0.002 0.000 0.295 138 V C -0.111 176.047 176.094 0.107 0.000 1.035 138 V CA -0.452 61.859 62.300 0.019 0.000 0.896 138 V CB 1.775 33.432 31.823 -0.276 0.000 0.986 138 V HN 0.999 nan 8.190 nan 0.000 0.447 139 c N 6.155 124.787 118.600 0.053 0.000 2.446 139 c HA 0.716 5.285 4.570 -0.002 0.000 0.329 139 c C -0.926 173.136 174.090 -0.046 0.000 1.166 139 c CA -0.649 55.664 56.329 -0.027 0.000 1.341 139 c CB 0.039 42.471 42.510 -0.131 0.000 1.970 139 c HN 0.665 nan 8.230 nan 0.000 0.452 140 F N 5.640 125.701 119.950 0.185 0.000 2.404 140 F HA 0.678 5.204 4.527 -0.003 0.000 0.339 140 F C 0.046 175.915 175.800 0.115 0.000 1.105 140 F CA -1.058 57.025 58.000 0.138 0.000 1.087 140 F CB 1.315 40.414 39.000 0.165 0.000 1.143 140 F HN 0.313 nan 8.300 nan 0.000 0.491 141 L N 3.893 125.327 121.223 0.351 0.000 2.417 141 L HA 0.355 4.693 4.340 -0.002 0.000 0.259 141 L C -0.477 176.660 176.870 0.445 0.000 1.023 141 L CA -0.105 54.923 54.840 0.313 0.000 0.901 141 L CB 0.639 42.824 42.059 0.210 0.000 1.227 141 L HN 0.506 nan 8.230 nan 0.000 0.454 142 N N 1.677 120.555 118.700 0.297 0.000 2.487 142 N HA 0.329 5.067 4.740 -0.002 0.000 0.292 142 N C -0.367 175.219 175.510 0.127 0.000 1.108 142 N CA -0.812 52.336 53.050 0.163 0.000 0.956 142 N CB 0.562 39.097 38.487 0.081 0.000 1.176 142 N HN 0.481 nan 8.380 nan 0.000 0.484 143 N N 0.529 119.203 118.700 -0.045 0.000 2.688 143 N HA -0.212 4.526 4.740 -0.002 0.000 0.258 143 N C -1.389 174.145 175.510 0.039 0.000 1.016 143 N CA 0.630 53.644 53.050 -0.060 0.000 0.747 143 N CB -1.326 37.159 38.487 -0.003 0.000 0.895 143 N HN 0.363 nan 8.380 nan 0.000 0.543 144 F N -1.911 118.104 119.950 0.108 0.000 2.585 144 F HA 0.873 5.399 4.527 -0.002 0.000 0.350 144 F C -0.150 175.839 175.800 0.315 0.000 1.074 144 F CA -1.546 56.484 58.000 0.050 0.000 1.032 144 F CB 1.132 39.970 39.000 -0.269 0.000 1.330 144 F HN 0.022 nan 8.300 nan 0.000 0.495 145 Y N 1.056 121.667 120.300 0.517 0.000 2.465 145 Y HA 0.417 4.966 4.550 -0.003 0.000 0.323 145 Y C -3.050 173.202 175.900 0.586 0.000 1.191 145 Y CA -2.123 56.302 58.100 0.542 0.000 1.082 145 Y CB 2.079 40.732 38.460 0.322 0.000 1.334 145 Y HN 0.548 nan 8.280 nan 0.000 0.449 146 P HA 0.107 nan 4.420 nan 0.000 0.275 146 P C -0.254 176.967 177.300 -0.132 0.000 1.266 146 P CA -0.059 62.502 63.100 -0.900 0.000 0.793 146 P CB 1.160 32.437 31.700 -0.705 0.000 1.074 147 K N -0.394 119.707 120.400 -0.498 0.000 2.113 147 K HA -0.174 4.145 4.320 -0.002 0.000 0.208 147 K C 0.509 177.055 176.600 -0.090 0.000 1.047 147 K CA 1.280 57.175 56.287 -0.653 0.000 0.928 147 K CB -0.892 30.855 32.500 -1.254 0.000 0.716 147 K HN 0.238 nan 8.250 nan 0.000 0.446 148 D N 1.285 121.593 120.400 -0.154 0.000 2.368 148 D HA 0.143 4.781 4.640 -0.002 0.000 0.268 148 D C -0.722 175.559 176.300 -0.032 0.000 1.298 148 D CA 0.300 54.238 54.000 -0.104 0.000 0.938 148 D CB 0.176 40.885 40.800 -0.151 0.000 1.101 148 D HN 0.357 nan 8.370 nan 0.000 0.509 149 I N 2.806 123.388 120.570 0.020 0.000 3.195 149 I HA 0.394 4.563 4.170 -0.002 0.000 0.313 149 I C -1.748 174.390 176.117 0.034 0.000 1.237 149 I CA -0.953 60.337 61.300 -0.016 0.000 0.963 149 I CB 2.133 39.976 38.000 -0.261 0.000 1.278 149 I HN 0.295 nan 8.210 nan 0.000 0.460 150 N N 3.965 122.663 118.700 -0.002 0.000 2.310 150 N HA 0.539 5.277 4.740 -0.002 0.000 0.292 150 N C -2.119 173.385 175.510 -0.011 0.000 1.049 150 N CA -0.233 52.834 53.050 0.029 0.000 0.849 150 N CB 2.503 40.999 38.487 0.014 0.000 1.532 150 N HN 0.349 nan 8.380 nan 0.000 0.479 151 V N 2.186 122.105 119.914 0.010 0.000 2.769 151 V HA 0.606 4.725 4.120 -0.002 0.000 0.312 151 V C -0.229 175.858 176.094 -0.012 0.000 1.061 151 V CA -0.812 61.455 62.300 -0.054 0.000 0.931 151 V CB 2.035 33.808 31.823 -0.084 0.000 1.010 151 V HN 0.708 nan 8.190 nan 0.000 0.433 152 K N 1.970 122.328 120.400 -0.069 0.000 2.502 152 K HA 0.512 4.831 4.320 -0.002 0.000 0.257 152 K C -2.369 174.220 176.600 -0.019 0.000 0.938 152 K CA -0.626 55.675 56.287 0.023 0.000 0.819 152 K CB 2.366 34.876 32.500 0.017 0.000 1.333 152 K HN 0.615 nan 8.250 nan 0.000 0.434 153 W N 2.570 123.886 121.300 0.027 0.000 2.666 153 W HA 0.473 5.131 4.660 -0.003 0.000 0.334 153 W C -0.552 175.978 176.519 0.018 0.000 1.051 153 W CA -0.555 56.814 57.345 0.041 0.000 1.224 153 W CB 1.979 31.477 29.460 0.064 0.000 1.405 153 W HN 0.320 nan 8.180 nan 0.000 0.513 154 K N 3.915 124.474 120.400 0.264 0.000 2.397 154 K HA 0.588 4.906 4.320 -0.002 0.000 0.253 154 K C -0.998 175.643 176.600 0.069 0.000 0.932 154 K CA -0.749 55.603 56.287 0.108 0.000 0.795 154 K CB 2.035 34.554 32.500 0.031 0.000 1.159 154 K HN 0.343 nan 8.250 nan 0.000 0.424 155 I N 2.642 123.174 120.570 -0.063 0.000 2.362 155 I HA 0.127 4.296 4.170 -0.002 0.000 0.289 155 I C -0.583 175.341 176.117 -0.322 0.000 0.994 155 I CA -0.648 60.486 61.300 -0.276 0.000 1.158 155 I CB 1.541 39.324 38.000 -0.363 0.000 1.315 155 I HN 0.634 nan 8.210 nan 0.000 0.451 156 D N 5.849 126.047 120.400 -0.337 0.000 2.803 156 D HA -0.191 4.448 4.640 -0.002 0.000 0.233 156 D C 1.297 177.505 176.300 -0.152 0.000 1.182 156 D CA 1.489 55.351 54.000 -0.230 0.000 0.726 156 D CB -0.685 39.991 40.800 -0.207 0.000 0.987 156 D HN 1.130 nan 8.370 nan 0.000 0.412 157 G N -0.477 108.252 108.800 -0.119 0.000 2.448 157 G HA2 -0.410 3.548 3.960 -0.002 0.000 0.257 157 G HA3 -0.410 3.548 3.960 -0.002 0.000 0.257 157 G C 0.698 175.560 174.900 -0.063 0.000 0.997 157 G CA 1.075 46.129 45.100 -0.076 0.000 0.635 157 G HN 0.629 nan 8.290 nan 0.000 0.556 158 S N 0.371 116.019 115.700 -0.087 0.000 2.617 158 S HA 0.514 4.983 4.470 -0.002 0.000 0.269 158 S C 0.076 174.653 174.600 -0.040 0.000 1.292 158 S CA -0.418 57.743 58.200 -0.066 0.000 1.010 158 S CB 1.552 64.699 63.200 -0.088 0.000 0.944 158 S HN 0.424 nan 8.310 nan 0.000 0.536 159 E N 1.223 121.416 120.200 -0.011 0.000 2.130 159 E HA 0.258 4.606 4.350 -0.002 0.000 0.284 159 E C -0.292 176.325 176.600 0.029 0.000 1.018 159 E CA -0.488 55.927 56.400 0.025 0.000 0.817 159 E CB 0.557 30.276 29.700 0.030 0.000 1.078 159 E HN 0.173 nan 8.360 nan 0.000 0.396 160 R N 2.570 123.108 120.500 0.063 0.000 2.340 160 R HA 0.089 4.428 4.340 -0.002 0.000 0.300 160 R C -0.461 175.877 176.300 0.064 0.000 1.069 160 R CA -0.267 55.862 56.100 0.049 0.000 0.984 160 R CB 0.563 30.895 30.300 0.054 0.000 1.003 160 R HN 0.336 nan 8.270 nan 0.000 0.459 161 Q N 1.733 121.557 119.800 0.040 0.000 2.141 161 Q HA 0.421 4.759 4.340 -0.002 0.000 0.248 161 Q C -0.877 175.142 176.000 0.031 0.000 0.834 161 Q CA -0.364 55.465 55.803 0.044 0.000 1.096 161 Q CB -0.060 28.702 28.738 0.039 0.000 1.189 161 Q HN 0.402 nan 8.270 nan 0.000 0.471 162 N N 0.099 118.809 118.700 0.016 0.000 2.406 162 N HA 0.491 5.230 4.740 -0.002 0.000 0.283 162 N C -0.402 175.094 175.510 -0.023 0.000 1.074 162 N CA 0.442 53.495 53.050 0.005 0.000 0.916 162 N CB 1.903 40.397 38.487 0.012 0.000 1.639 162 N HN 0.261 nan 8.380 nan 0.000 0.485 163 G N 0.201 108.983 108.800 -0.030 0.000 2.131 163 G HA2 -0.194 3.764 3.960 -0.002 0.000 0.201 163 G HA3 -0.194 3.764 3.960 -0.002 0.000 0.201 163 G C -0.324 174.509 174.900 -0.111 0.000 1.000 163 G CA 0.256 45.318 45.100 -0.064 0.000 0.680 163 G HN 0.748 nan 8.290 nan 0.000 0.514 164 V N -1.583 118.286 119.914 -0.075 0.000 2.417 164 V HA 0.865 4.984 4.120 -0.002 0.000 0.291 164 V C 0.307 176.392 176.094 -0.014 0.000 1.024 164 V CA -1.340 60.914 62.300 -0.077 0.000 0.861 164 V CB 2.003 33.818 31.823 -0.014 0.000 0.985 164 V HN 0.286 nan 8.190 nan 0.000 0.436 165 L N 4.679 125.889 121.223 -0.022 0.000 2.313 165 L HA 0.591 4.929 4.340 -0.002 0.000 0.283 165 L C -0.167 176.683 176.870 -0.033 0.000 1.013 165 L CA -0.258 54.573 54.840 -0.015 0.000 0.816 165 L CB 1.676 43.722 42.059 -0.022 0.000 1.236 165 L HN 0.786 nan 8.230 nan 0.000 0.419 166 N N 1.431 120.070 118.700 -0.100 0.000 2.314 166 N HA 0.536 5.274 4.740 -0.002 0.000 0.304 166 N C -1.224 174.007 175.510 -0.465 0.000 1.073 166 N CA -0.459 52.398 53.050 -0.320 0.000 0.822 166 N CB 2.265 40.472 38.487 -0.466 0.000 1.280 166 N HN 0.349 nan 8.380 nan 0.000 0.489 167 S N 1.355 116.739 115.700 -0.526 0.000 2.575 167 S HA 0.461 4.929 4.470 -0.002 0.000 0.278 167 S C -1.692 172.726 174.600 -0.304 0.000 1.139 167 S CA -0.674 57.352 58.200 -0.290 0.000 0.954 167 S CB 0.754 63.922 63.200 -0.054 0.000 1.054 167 S HN 0.459 nan 8.310 nan 0.000 0.483 168 W N 3.302 124.681 121.300 0.132 0.000 2.606 168 W HA 0.353 5.012 4.660 -0.002 0.000 0.332 168 W C 0.764 177.356 176.519 0.121 0.000 1.052 168 W CA -0.777 56.659 57.345 0.151 0.000 1.223 168 W CB 1.574 31.129 29.460 0.159 0.000 1.383 168 W HN 0.751 nan 8.180 nan 0.000 0.524 169 T N -1.270 113.470 114.554 0.311 0.000 2.788 169 T HA 0.183 4.532 4.350 -0.002 0.000 0.280 169 T C 0.100 174.940 174.700 0.234 0.000 0.984 169 T CA -0.500 61.713 62.100 0.188 0.000 0.972 169 T CB 1.594 70.506 68.868 0.074 0.000 1.039 169 T HN 0.203 nan 8.240 nan 0.000 0.530 170 D N 0.118 120.599 120.400 0.135 0.000 2.411 170 D HA 0.138 4.777 4.640 -0.002 0.000 0.251 170 D C 0.222 176.506 176.300 -0.026 0.000 1.201 170 D CA -0.279 53.793 54.000 0.120 0.000 0.996 170 D CB 0.838 41.681 40.800 0.071 0.000 1.101 170 D HN 0.677 nan 8.370 nan 0.000 0.504 171 Q N 1.030 120.730 119.800 -0.168 0.000 2.330 171 Q HA -0.039 4.300 4.340 -0.002 0.000 0.279 171 Q C 0.024 175.858 176.000 -0.278 0.000 1.024 171 Q CA -0.148 55.327 55.803 -0.547 0.000 0.900 171 Q CB 0.535 28.956 28.738 -0.528 0.000 1.221 171 Q HN 0.295 nan 8.270 nan 0.000 0.396 172 N N 2.138 120.666 118.700 -0.286 0.000 2.483 172 N HA -0.032 4.707 4.740 -0.002 0.000 0.264 172 N C -0.037 175.400 175.510 -0.121 0.000 1.197 172 N CA 0.201 53.153 53.050 -0.164 0.000 0.927 172 N CB 1.029 39.425 38.487 -0.152 0.000 1.065 172 N HN 0.593 nan 8.380 nan 0.000 0.461 173 S N 3.531 119.186 115.700 -0.076 0.000 2.423 173 S HA -0.056 4.413 4.470 -0.002 0.000 0.231 173 S C 1.508 176.082 174.600 -0.043 0.000 1.014 173 S CA 0.959 59.131 58.200 -0.046 0.000 0.965 173 S CB 0.256 63.441 63.200 -0.025 0.000 0.785 173 S HN 0.608 nan 8.310 nan 0.000 0.495 174 K N 1.034 121.403 120.400 -0.052 0.000 2.029 174 K HA -0.025 4.294 4.320 -0.002 0.000 0.205 174 K C 1.230 177.797 176.600 -0.055 0.000 1.042 174 K CA 1.441 57.701 56.287 -0.044 0.000 0.949 174 K CB -0.125 32.351 32.500 -0.040 0.000 0.740 174 K HN 0.348 nan 8.250 nan 0.000 0.442 175 D N -0.845 119.512 120.400 -0.072 0.000 2.395 175 D HA 0.061 4.700 4.640 -0.002 0.000 0.213 175 D C -0.265 175.966 176.300 -0.116 0.000 1.110 175 D CA -0.055 53.897 54.000 -0.080 0.000 0.835 175 D CB 0.531 41.293 40.800 -0.064 0.000 0.965 175 D HN -0.047 nan 8.370 nan 0.000 0.505 176 S N -1.018 114.598 115.700 -0.140 0.000 3.445 176 S HA -0.204 4.264 4.470 -0.002 0.000 0.319 176 S C 0.713 175.174 174.600 -0.231 0.000 1.209 176 S CA 1.196 59.279 58.200 -0.194 0.000 0.934 176 S CB -2.686 60.395 63.200 -0.198 0.000 0.999 176 S HN 0.843 nan 8.310 nan 0.000 0.582 177 T N -1.560 112.873 114.554 -0.203 0.000 2.880 177 T HA 0.753 5.102 4.350 -0.002 0.000 0.279 177 T C -0.278 174.185 174.700 -0.395 0.000 0.990 177 T CA -0.587 61.429 62.100 -0.140 0.000 0.938 177 T CB 0.881 69.703 68.868 -0.077 0.000 1.206 177 T HN 0.178 nan 8.240 nan 0.000 0.573 178 Y N -1.199 118.899 120.300 -0.336 0.000 2.570 178 Y HA 0.682 5.231 4.550 -0.002 0.000 0.345 178 Y C 0.403 175.774 175.900 -0.882 0.000 1.014 178 Y CA -0.859 56.943 58.100 -0.498 0.000 1.063 178 Y CB 2.730 40.897 38.460 -0.488 0.000 1.272 178 Y HN 0.785 nan 8.280 nan 0.000 0.477 179 S N 2.008 117.529 115.700 -0.299 0.000 2.667 179 S HA 0.804 5.273 4.470 -0.002 0.000 0.292 179 S C -1.416 173.286 174.600 0.169 0.000 1.126 179 S CA -0.888 57.229 58.200 -0.139 0.000 0.881 179 S CB 2.089 65.252 63.200 -0.061 0.000 1.132 179 S HN 0.639 nan 8.310 nan 0.000 0.492 180 M N 1.285 121.053 119.600 0.280 0.000 2.414 180 M HA 0.595 5.073 4.480 -0.002 0.000 0.287 180 M C -1.857 174.539 176.300 0.160 0.000 1.181 180 M CA -0.253 55.152 55.300 0.175 0.000 0.933 180 M CB 1.950 34.698 32.600 0.247 0.000 1.732 180 M HN 0.563 nan 8.290 nan 0.000 0.486 181 S N 1.771 117.504 115.700 0.056 0.000 2.500 181 S HA 0.782 5.251 4.470 -0.002 0.000 0.301 181 S C -1.524 173.095 174.600 0.032 0.000 1.092 181 S CA -0.429 57.887 58.200 0.194 0.000 1.030 181 S CB 1.935 65.301 63.200 0.277 0.000 1.031 181 S HN 0.734 nan 8.310 nan 0.000 0.483 182 S N 2.758 118.523 115.700 0.109 0.000 2.647 182 S HA 0.660 5.129 4.470 -0.002 0.000 0.300 182 S C -1.132 173.645 174.600 0.295 0.000 1.129 182 S CA -0.420 57.891 58.200 0.185 0.000 1.029 182 S CB 1.089 64.449 63.200 0.267 0.000 1.007 182 S HN 0.755 nan 8.310 nan 0.000 0.484 183 T N 4.724 119.360 114.554 0.136 0.000 2.807 183 T HA 0.490 4.839 4.350 -0.002 0.000 0.279 183 T C -1.058 173.523 174.700 -0.199 0.000 0.993 183 T CA -0.468 61.631 62.100 -0.002 0.000 0.970 183 T CB 1.250 70.091 68.868 -0.046 0.000 0.950 183 T HN 0.471 nan 8.240 nan 0.000 0.441 184 L N 3.785 124.718 121.223 -0.483 0.000 2.277 184 L HA 0.515 4.853 4.340 -0.002 0.000 0.284 184 L C -0.280 176.364 176.870 -0.376 0.000 1.028 184 L CA 0.019 54.471 54.840 -0.646 0.000 0.835 184 L CB 0.789 42.084 42.059 -1.274 0.000 1.215 184 L HN 0.597 nan 8.230 nan 0.000 0.425 185 T N 6.812 121.224 114.554 -0.236 0.000 2.753 185 T HA 0.581 4.930 4.350 -0.002 0.000 0.297 185 T C -0.103 174.526 174.700 -0.117 0.000 0.981 185 T CA -0.170 61.832 62.100 -0.163 0.000 0.956 185 T CB 0.217 69.017 68.868 -0.112 0.000 0.936 185 T HN 0.421 nan 8.240 nan 0.000 0.463 186 L N 2.567 123.727 121.223 -0.105 0.000 2.323 186 L HA 0.613 4.951 4.340 -0.002 0.000 0.265 186 L C 1.096 177.952 176.870 -0.024 0.000 1.012 186 L CA -1.268 53.554 54.840 -0.030 0.000 0.820 186 L CB 1.982 44.068 42.059 0.045 0.000 1.334 186 L HN 0.586 nan 8.230 nan 0.000 0.427 187 T N -2.853 111.708 114.554 0.011 0.000 2.788 187 T HA 0.103 4.452 4.350 -0.002 0.000 0.287 187 T C 0.805 175.530 174.700 0.041 0.000 1.007 187 T CA -0.532 61.573 62.100 0.008 0.000 1.005 187 T CB 1.214 70.091 68.868 0.016 0.000 1.012 187 T HN 0.727 nan 8.240 nan 0.000 0.530 188 K N 0.053 120.473 120.400 0.034 0.000 2.217 188 K HA -0.128 4.190 4.320 -0.002 0.000 0.202 188 K C 1.277 177.951 176.600 0.123 0.000 1.051 188 K CA 1.235 57.574 56.287 0.087 0.000 0.952 188 K CB -0.221 32.308 32.500 0.048 0.000 0.736 188 K HN 0.566 nan 8.250 nan 0.000 0.453 189 D N 1.254 121.695 120.400 0.068 0.000 2.097 189 D HA -0.158 4.480 4.640 -0.002 0.000 0.195 189 D C 1.833 178.163 176.300 0.050 0.000 0.989 189 D CA 0.943 54.971 54.000 0.047 0.000 0.827 189 D CB -0.066 40.748 40.800 0.022 0.000 0.966 189 D HN 0.240 nan 8.370 nan 0.000 0.456 190 E N -0.004 120.239 120.200 0.072 0.000 2.085 190 E HA -0.184 4.164 4.350 -0.002 0.000 0.194 190 E C 2.043 178.743 176.600 0.166 0.000 0.994 190 E CA 0.566 57.021 56.400 0.091 0.000 0.801 190 E CB -0.404 29.360 29.700 0.106 0.000 0.743 190 E HN 0.440 nan 8.360 nan 0.000 0.453 191 Y N 1.549 121.892 120.300 0.071 0.000 2.421 191 Y HA -0.101 4.448 4.550 -0.002 0.000 0.292 191 Y C 1.437 177.433 175.900 0.160 0.000 1.136 191 Y CA 1.324 59.508 58.100 0.140 0.000 1.255 191 Y CB 0.222 38.704 38.460 0.038 0.000 0.991 191 Y HN 0.012 nan 8.280 nan 0.000 0.552 192 E N -0.543 119.677 120.200 0.033 0.000 2.474 192 E HA 0.071 4.420 4.350 -0.002 0.000 0.195 192 E C 1.471 177.981 176.600 -0.150 0.000 1.039 192 E CA -0.152 56.193 56.400 -0.091 0.000 0.881 192 E CB 0.199 29.901 29.700 0.003 0.000 0.970 192 E HN 0.445 nan 8.360 nan 0.000 0.486 193 R N 0.406 120.767 120.500 -0.231 0.000 2.310 193 R HA 0.096 4.434 4.340 -0.002 0.000 0.202 193 R C 0.313 176.166 176.300 -0.745 0.000 0.933 193 R CA 0.506 56.334 56.100 -0.453 0.000 1.054 193 R CB 0.241 30.216 30.300 -0.542 0.000 0.985 193 R HN 0.148 nan 8.270 nan 0.000 0.489 194 H N -1.827 117.170 119.070 -0.120 0.000 2.943 194 H HA 0.294 4.849 4.556 -0.003 0.000 0.323 194 H C -0.050 175.085 175.328 -0.322 0.000 1.296 194 H CA -0.833 55.078 56.048 -0.228 0.000 1.155 194 H CB 1.387 30.969 29.762 -0.301 0.000 1.882 194 H HN -0.148 nan 8.280 nan 0.000 0.553 195 N N -1.017 117.521 118.700 -0.269 0.000 2.430 195 N HA 0.007 4.746 4.740 -0.002 0.000 0.235 195 N C -0.181 175.040 175.510 -0.481 0.000 1.108 195 N CA 0.029 52.891 53.050 -0.313 0.000 0.834 195 N CB 0.991 39.366 38.487 -0.187 0.000 1.430 195 N HN 0.206 nan 8.380 nan 0.000 0.463 196 S N 0.009 115.386 115.700 -0.538 0.000 2.442 196 S HA 0.440 4.908 4.470 -0.002 0.000 0.297 196 S C -1.677 172.504 174.600 -0.698 0.000 1.131 196 S CA -0.407 57.491 58.200 -0.503 0.000 1.092 196 S CB 0.100 63.132 63.200 -0.281 0.000 0.998 196 S HN 0.137 nan 8.310 nan 0.000 0.478 197 Y N 2.409 122.543 120.300 -0.276 0.000 2.326 197 Y HA 0.401 4.950 4.550 -0.002 0.000 0.331 197 Y C 0.420 176.398 175.900 0.129 0.000 0.962 197 Y CA -0.673 57.419 58.100 -0.013 0.000 1.167 197 Y CB 2.010 40.497 38.460 0.045 0.000 1.148 197 Y HN 0.439 nan 8.280 nan 0.000 0.463 198 T N 2.601 117.334 114.554 0.298 0.000 2.812 198 T HA 0.283 4.631 4.350 -0.002 0.000 0.282 198 T C -1.086 173.579 174.700 -0.057 0.000 0.990 198 T CA -0.533 61.638 62.100 0.119 0.000 0.960 198 T CB 1.039 69.923 68.868 0.026 0.000 0.948 198 T HN 0.712 nan 8.240 nan 0.000 0.438 199 c N 3.978 122.400 118.600 -0.297 0.000 2.273 199 c HA 0.625 5.194 4.570 -0.002 0.000 0.328 199 c C 0.045 173.930 174.090 -0.340 0.000 1.275 199 c CA -0.390 55.533 56.329 -0.677 0.000 1.704 199 c CB -0.837 41.221 42.510 -0.754 0.000 2.326 199 c HN 1.007 nan 8.230 nan 0.000 0.517 200 E N 3.873 123.891 120.200 -0.304 0.000 2.224 200 E HA 0.686 5.034 4.350 -0.002 0.000 0.265 200 E C -0.910 175.599 176.600 -0.151 0.000 0.878 200 E CA -0.284 56.015 56.400 -0.167 0.000 0.759 200 E CB 1.667 31.305 29.700 -0.102 0.000 1.164 200 E HN 0.897 nan 8.360 nan 0.000 0.414 201 A N 3.022 125.771 122.820 -0.118 0.000 2.355 201 A HA 0.663 4.982 4.320 -0.002 0.000 0.324 201 A C -0.704 176.843 177.584 -0.062 0.000 1.117 201 A CA -0.609 51.366 52.037 -0.103 0.000 0.785 201 A CB 1.971 20.893 19.000 -0.131 0.000 1.254 201 A HN 0.519 nan 8.150 nan 0.000 0.453 202 T N 2.580 117.105 114.554 -0.049 0.000 2.912 202 T HA 0.390 4.738 4.350 -0.002 0.000 0.326 202 T C -0.926 173.772 174.700 -0.003 0.000 1.080 202 T CA -0.059 62.026 62.100 -0.024 0.000 1.000 202 T CB -0.213 68.638 68.868 -0.029 0.000 1.008 202 T HN 0.640 nan 8.240 nan 0.000 0.473 203 H N 2.843 121.851 119.070 -0.103 0.000 2.589 203 H HA 0.235 4.790 4.556 -0.002 0.000 0.351 203 H C 0.878 176.173 175.328 -0.055 0.000 1.074 203 H CA -0.779 55.204 56.048 -0.108 0.000 1.203 203 H CB 1.550 31.228 29.762 -0.140 0.000 1.558 203 H HN 0.588 nan 8.280 nan 0.000 0.522 204 K N 1.552 121.739 120.400 -0.355 0.000 2.642 204 K HA -0.100 4.219 4.320 -0.002 0.000 0.194 204 K C 0.789 177.347 176.600 -0.071 0.000 1.039 204 K CA 1.639 57.808 56.287 -0.197 0.000 0.947 204 K CB -0.170 32.195 32.500 -0.226 0.000 0.784 204 K HN 0.443 nan 8.250 nan 0.000 0.491 205 T N -3.512 111.074 114.554 0.052 0.000 3.065 205 T HA 0.053 4.402 4.350 -0.002 0.000 0.252 205 T C 0.619 175.369 174.700 0.084 0.000 1.099 205 T CA -0.238 61.941 62.100 0.131 0.000 1.063 205 T CB 0.379 69.408 68.868 0.268 0.000 0.948 205 T HN 0.135 nan 8.240 nan 0.000 0.506 206 S N -0.473 115.264 115.700 0.062 0.000 2.541 206 S HA 0.469 4.938 4.470 -0.002 0.000 0.280 206 S C 0.762 175.371 174.600 0.015 0.000 1.112 206 S CA -0.597 57.625 58.200 0.037 0.000 0.925 206 S CB 1.803 65.027 63.200 0.039 0.000 1.067 206 S HN 0.189 nan 8.310 nan 0.000 0.479 207 T N 2.190 116.749 114.554 0.009 0.000 2.942 207 T HA 0.055 4.404 4.350 -0.002 0.000 0.265 207 T C 0.870 175.568 174.700 -0.003 0.000 1.062 207 T CA 0.971 63.070 62.100 -0.000 0.000 1.139 207 T CB -0.167 68.701 68.868 0.000 0.000 0.883 207 T HN 0.741 nan 8.240 nan 0.000 0.468 208 S N 1.730 117.431 115.700 0.000 0.000 2.578 208 S HA 0.571 5.039 4.470 -0.002 0.000 0.283 208 S C -3.000 171.597 174.600 -0.005 0.000 1.195 208 S CA -1.745 56.453 58.200 -0.004 0.000 1.050 208 S CB 1.351 64.549 63.200 -0.003 0.000 1.012 208 S HN -0.069 nan 8.310 nan 0.000 0.511 209 P HA 0.285 nan 4.420 nan 0.000 0.269 209 P C -0.830 176.457 177.300 -0.022 0.000 1.215 209 P CA -0.335 62.753 63.100 -0.020 0.000 0.780 209 P CB 0.263 31.946 31.700 -0.028 0.000 0.898 210 I N 1.430 121.982 120.570 -0.030 0.000 2.304 210 I HA 0.236 4.404 4.170 -0.002 0.000 0.291 210 I C -0.254 175.832 176.117 -0.051 0.000 1.018 210 I CA -0.588 60.693 61.300 -0.032 0.000 1.260 210 I CB 0.931 38.911 38.000 -0.032 0.000 1.390 210 I HN -0.059 nan 8.210 nan 0.000 0.475 211 V N 7.058 126.946 119.914 -0.042 0.000 2.495 211 V HA 0.504 4.623 4.120 -0.002 0.000 0.298 211 V C -0.037 176.032 176.094 -0.043 0.000 1.031 211 V CA -0.732 61.537 62.300 -0.051 0.000 0.871 211 V CB 1.957 33.758 31.823 -0.037 0.000 0.988 211 V HN 0.561 nan 8.190 nan 0.000 0.432 212 K N 2.640 123.007 120.400 -0.056 0.000 2.443 212 K HA 0.781 5.099 4.320 -0.002 0.000 0.252 212 K C -1.057 175.549 176.600 0.011 0.000 0.933 212 K CA -0.355 55.913 56.287 -0.031 0.000 0.792 212 K CB 2.343 34.809 32.500 -0.058 0.000 1.185 212 K HN 0.740 nan 8.250 nan 0.000 0.425 213 S N 1.260 117.004 115.700 0.073 0.000 2.671 213 S HA 0.793 5.262 4.470 -0.002 0.000 0.277 213 S C -1.525 173.240 174.600 0.276 0.000 1.165 213 S CA -0.816 57.478 58.200 0.157 0.000 0.822 213 S CB 1.450 64.686 63.200 0.059 0.000 1.150 213 S HN 0.531 nan 8.310 nan 0.000 0.479 214 F N -0.355 119.651 119.950 0.094 0.000 2.708 214 F HA 0.641 5.167 4.527 -0.001 0.000 0.309 214 F C -1.836 174.048 175.800 0.140 0.000 1.120 214 F CA -0.870 57.189 58.000 0.098 0.000 0.978 214 F CB 0.463 39.523 39.000 0.101 0.000 1.283 214 F HN 0.507 nan 8.300 nan 0.000 0.439 215 N N 2.635 121.236 118.700 -0.164 0.000 2.405 215 N HA 0.491 5.229 4.740 -0.002 0.000 0.299 215 N C 0.470 175.931 175.510 -0.083 0.000 1.075 215 N CA -1.049 51.857 53.050 -0.241 0.000 0.884 215 N CB 2.154 40.580 38.487 -0.102 0.000 1.194 215 N HN 0.596 nan 8.380 nan 0.000 0.491 216 R N 1.163 121.595 120.500 -0.113 0.000 2.082 216 R HA -0.170 4.168 4.340 -0.002 0.000 0.234 216 R C 1.531 177.888 176.300 0.095 0.000 1.136 216 R CA 1.736 57.879 56.100 0.071 0.000 0.935 216 R CB -0.311 29.935 30.300 -0.090 0.000 0.842 216 R HN 0.691 nan 8.270 nan 0.000 0.430 217 N N 0.684 119.396 118.700 0.021 0.000 2.142 217 N HA -0.201 4.537 4.740 -0.002 0.000 0.186 217 N C 1.680 177.219 175.510 0.048 0.000 1.023 217 N CA 1.321 54.388 53.050 0.029 0.000 0.852 217 N CB -0.489 37.996 38.487 -0.004 0.000 0.998 217 N HN 0.220 nan 8.380 nan 0.000 0.424 218 E N 1.169 121.395 120.200 0.043 0.000 2.160 218 E HA -0.099 4.249 4.350 -0.002 0.000 0.195 218 E C 0.634 177.289 176.600 0.091 0.000 0.991 218 E CA 0.232 56.665 56.400 0.054 0.000 0.810 218 E CB -0.338 29.388 29.700 0.044 0.000 0.742 218 E HN 0.361 nan 8.360 nan 0.000 0.466 219 C N 0.000 119.387 119.300 0.145 0.000 2.653 219 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 219 C CA 0.000 59.122 59.018 0.173 0.000 1.963 219 C CB 0.000 27.855 27.740 0.192 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568