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 3ifo_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQAS IScRSSQNII HSNGNTYLEW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI KKVEAEDLGI YYcFQGSHVP DATA SEQUENCE LTFGAGTKLE LERADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNE 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 0.000 176.281 176.300 -0.031 0.000 2.045 1 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 1 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 2 V N 1.914 121.807 119.914 -0.036 0.000 2.421 2 V HA 0.102 4.223 4.120 0.000 0.000 0.271 2 V C 0.352 176.433 176.094 -0.022 0.000 1.031 2 V CA -0.288 61.992 62.300 -0.034 0.000 1.032 2 V CB 0.469 32.281 31.823 -0.018 0.000 1.009 2 V HN 0.406 nan 8.190 nan 0.000 0.477 3 L N 7.725 128.944 121.223 -0.006 0.000 2.319 3 L HA 0.425 4.765 4.340 0.000 0.000 0.280 3 L C 0.013 176.895 176.870 0.020 0.000 1.099 3 L CA 0.449 55.296 54.840 0.012 0.000 0.828 3 L CB 0.871 42.941 42.059 0.018 0.000 1.150 3 L HN 0.494 nan 8.230 nan 0.000 0.442 4 M N 4.845 124.462 119.600 0.028 0.000 2.044 4 M HA 0.306 4.786 4.480 0.000 0.000 0.333 4 M C -0.406 175.936 176.300 0.070 0.000 1.004 4 M CA -0.170 55.152 55.300 0.037 0.000 0.954 4 M CB 0.714 33.317 32.600 0.006 0.000 1.468 4 M HN 0.509 nan 8.290 nan 0.000 0.414 5 T N 3.837 118.438 114.554 0.078 0.000 2.753 5 T HA 0.407 4.757 4.350 0.000 0.000 0.297 5 T C 0.235 175.001 174.700 0.110 0.000 0.981 5 T CA -0.448 61.703 62.100 0.086 0.000 0.956 5 T CB 0.931 69.841 68.868 0.070 0.000 0.936 5 T HN 0.489 nan 8.240 nan 0.000 0.463 6 Q N 1.861 121.734 119.800 0.122 0.000 2.230 6 Q HA 0.547 4.887 4.340 0.000 0.000 0.253 6 Q C -0.412 175.663 176.000 0.125 0.000 0.919 6 Q CA -0.537 55.360 55.803 0.157 0.000 0.908 6 Q CB 1.431 30.280 28.738 0.185 0.000 1.245 6 Q HN 0.476 nan 8.270 nan 0.000 0.437 7 T N 3.640 118.273 114.554 0.132 0.000 2.928 7 T HA 0.432 4.782 4.350 0.000 0.000 0.296 7 T C -2.516 172.235 174.700 0.084 0.000 1.000 7 T CA -1.287 60.868 62.100 0.091 0.000 0.989 7 T CB 1.611 70.524 68.868 0.075 0.000 1.005 7 T HN 0.395 nan 8.240 nan 0.000 0.442 8 P HA 0.436 nan 4.420 nan 0.000 0.279 8 P C 0.474 177.806 177.300 0.054 0.000 1.276 8 P CA -0.666 62.462 63.100 0.046 0.000 0.801 8 P CB 1.150 32.867 31.700 0.028 0.000 1.127 9 L N -1.284 119.962 121.223 0.038 0.000 2.307 9 L HA 0.119 4.459 4.340 0.000 0.000 0.211 9 L C 0.879 177.766 176.870 0.028 0.000 1.099 9 L CA 1.078 55.939 54.840 0.035 0.000 0.816 9 L CB -0.064 42.007 42.059 0.020 0.000 0.952 9 L HN 0.292 nan 8.230 nan 0.000 0.455 10 S N 0.219 115.931 115.700 0.020 0.000 2.557 10 S HA 0.553 5.023 4.470 0.000 0.000 0.291 10 S C -1.093 173.527 174.600 0.033 0.000 1.116 10 S CA -0.352 57.862 58.200 0.024 0.000 0.992 10 S CB 2.464 65.660 63.200 -0.006 0.000 1.028 10 S HN -0.026 nan 8.310 nan 0.000 0.484 11 L N 5.984 127.238 121.223 0.052 0.000 2.442 11 L HA 0.556 4.896 4.340 0.000 0.000 0.261 11 L C -2.841 174.070 176.870 0.068 0.000 1.000 11 L CA -1.859 53.008 54.840 0.044 0.000 0.882 11 L CB 1.315 43.387 42.059 0.021 0.000 1.207 11 L HN 0.295 nan 8.230 nan 0.000 0.443 12 P HA 0.479 nan 4.420 nan 0.000 0.293 12 P C -1.033 176.318 177.300 0.086 0.000 1.300 12 P CA -0.272 62.904 63.100 0.126 0.000 0.792 12 P CB 1.543 33.355 31.700 0.188 0.000 0.925 13 V N 0.169 120.126 119.914 0.070 0.000 3.160 13 V HA 0.712 4.833 4.120 0.000 0.000 0.310 13 V C -0.319 175.791 176.094 0.025 0.000 1.181 13 V CA -0.918 61.402 62.300 0.034 0.000 1.047 13 V CB 1.923 33.749 31.823 0.006 0.000 1.068 13 V HN 0.329 nan 8.190 nan 0.000 0.441 14 S N 1.671 117.374 115.700 0.006 0.000 2.616 14 S HA 0.672 5.142 4.470 0.000 0.000 0.277 14 S C -0.088 174.506 174.600 -0.011 0.000 1.234 14 S CA -0.627 57.569 58.200 -0.006 0.000 1.028 14 S CB 1.083 64.276 63.200 -0.012 0.000 0.988 14 S HN 0.717 nan 8.310 nan 0.000 0.522 15 L N 2.094 123.311 121.223 -0.011 0.000 2.559 15 L HA 0.176 4.516 4.340 0.000 0.000 0.282 15 L C 1.612 178.469 176.870 -0.021 0.000 1.232 15 L CA 0.857 55.688 54.840 -0.014 0.000 0.885 15 L CB -0.425 41.627 42.059 -0.011 0.000 1.131 15 L HN 1.097 nan 8.230 nan 0.000 0.498 16 G N 1.375 110.157 108.800 -0.029 0.000 2.241 16 G HA2 -0.235 3.726 3.960 0.000 0.000 0.244 16 G HA3 -0.235 3.726 3.960 0.000 0.000 0.244 16 G C 0.191 175.064 174.900 -0.045 0.000 0.998 16 G CA -0.053 45.026 45.100 -0.036 0.000 0.621 16 G HN 0.613 nan 8.290 nan 0.000 0.519 17 D N 0.792 121.166 120.400 -0.043 0.000 2.360 17 D HA 0.424 5.064 4.640 0.000 0.000 0.242 17 D C 0.810 177.066 176.300 -0.074 0.000 1.184 17 D CA 0.160 54.131 54.000 -0.048 0.000 0.930 17 D CB 0.653 41.431 40.800 -0.036 0.000 1.161 17 D HN 0.600 nan 8.370 nan 0.000 0.447 18 Q N -0.012 119.741 119.800 -0.077 0.000 2.230 18 Q HA 0.543 4.883 4.340 0.000 0.000 0.248 18 Q C -1.622 174.314 176.000 -0.106 0.000 0.915 18 Q CA -0.772 54.968 55.803 -0.104 0.000 0.900 18 Q CB 1.201 29.884 28.738 -0.092 0.000 1.229 18 Q HN 0.411 nan 8.270 nan 0.000 0.439 19 A N 2.493 125.225 122.820 -0.146 0.000 2.414 19 A HA 0.649 4.969 4.320 0.000 0.000 0.306 19 A C -1.233 176.243 177.584 -0.180 0.000 1.054 19 A CA -0.594 51.354 52.037 -0.148 0.000 0.724 19 A CB 2.356 21.256 19.000 -0.168 0.000 1.267 19 A HN 0.597 nan 8.150 nan 0.000 0.418 20 S N 1.112 116.726 115.700 -0.144 0.000 2.594 20 S HA 0.703 5.173 4.470 0.000 0.000 0.296 20 S C -1.070 173.462 174.600 -0.113 0.000 1.124 20 S CA -0.368 57.748 58.200 -0.140 0.000 1.011 20 S CB 0.348 63.495 63.200 -0.088 0.000 1.016 20 S HN 0.522 nan 8.310 nan 0.000 0.485 21 I N 2.746 123.229 120.570 -0.146 0.000 2.465 21 I HA 0.425 4.595 4.170 0.000 0.000 0.291 21 I C 0.053 176.231 176.117 0.103 0.000 1.014 21 I CA -0.515 60.765 61.300 -0.033 0.000 1.093 21 I CB 2.165 40.135 38.000 -0.049 0.000 1.267 21 I HN 0.445 nan 8.210 nan 0.000 0.431 22 S N 4.539 120.352 115.700 0.187 0.000 2.565 22 S HA 0.563 5.033 4.470 0.000 0.000 0.290 22 S C -1.070 173.741 174.600 0.351 0.000 1.150 22 S CA -0.400 57.948 58.200 0.247 0.000 1.058 22 S CB 1.296 64.580 63.200 0.139 0.000 1.032 22 S HN 0.741 nan 8.310 nan 0.000 0.510 23 c N 5.180 124.020 118.600 0.399 0.000 2.397 23 c HA 0.717 5.287 4.570 0.000 0.000 0.325 23 c C -0.602 173.661 174.090 0.288 0.000 1.201 23 c CA -0.645 55.874 56.329 0.317 0.000 1.377 23 c CB 0.416 43.064 42.510 0.229 0.000 2.038 23 c HN 1.037 nan 8.230 nan 0.000 0.457 24 R N 3.834 124.449 120.500 0.191 0.000 2.480 24 R HA 0.655 4.995 4.340 0.000 0.000 0.306 24 R C -0.210 176.171 176.300 0.135 0.000 0.958 24 R CA 0.024 56.216 56.100 0.152 0.000 0.861 24 R CB 1.542 31.896 30.300 0.089 0.000 1.171 24 R HN 0.897 nan 8.270 nan 0.000 0.445 25 S N 1.713 117.509 115.700 0.161 0.000 2.617 25 S HA 0.144 4.614 4.470 0.000 0.000 0.283 25 S C 0.937 175.580 174.600 0.071 0.000 1.189 25 S CA -0.443 57.827 58.200 0.117 0.000 1.036 25 S CB 1.835 65.135 63.200 0.167 0.000 1.014 25 S HN 0.711 nan 8.310 nan 0.000 0.522 26 S N 0.272 115.995 115.700 0.038 0.000 2.515 26 S HA 0.028 4.498 4.470 0.000 0.000 0.231 26 S C 0.547 175.148 174.600 0.001 0.000 0.987 26 S CA 0.205 58.413 58.200 0.014 0.000 0.936 26 S CB -0.812 62.388 63.200 -0.000 0.000 0.766 26 S HN 0.966 nan 8.310 nan 0.000 0.528 27 Q N -0.323 119.483 119.800 0.009 0.000 2.590 27 Q HA 0.396 4.736 4.340 0.000 0.000 0.295 27 Q C -1.519 174.516 176.000 0.058 0.000 0.973 27 Q CA -1.131 54.668 55.803 -0.005 0.000 0.768 27 Q CB 0.396 29.081 28.738 -0.088 0.000 1.479 27 Q HN -0.016 nan 8.270 nan 0.000 0.419 28 N N 1.334 120.071 118.700 0.062 0.000 2.411 28 N HA 0.018 4.758 4.740 0.000 0.000 0.265 28 N C 0.570 176.224 175.510 0.240 0.000 1.266 28 N CA 0.235 53.365 53.050 0.133 0.000 0.889 28 N CB 0.598 39.142 38.487 0.095 0.000 1.069 28 N HN 0.709 nan 8.380 nan 0.000 0.476 29 I N 2.736 123.472 120.570 0.276 0.000 3.684 29 I HA 0.257 4.427 4.170 0.000 0.000 0.304 29 I C 0.977 177.194 176.117 0.166 0.000 1.278 29 I CA -0.241 61.210 61.300 0.251 0.000 1.272 29 I CB 0.063 38.121 38.000 0.097 0.000 1.029 29 I HN 0.401 nan 8.210 nan 0.000 0.458 30 I N 2.243 122.922 120.570 0.182 0.000 2.752 30 I HA -0.050 4.120 4.170 0.000 0.000 0.287 30 I C 0.290 176.490 176.117 0.138 0.000 1.188 30 I CA 0.155 61.531 61.300 0.126 0.000 1.427 30 I CB 0.395 38.459 38.000 0.107 0.000 1.365 30 I HN 0.311 nan 8.210 nan 0.000 0.585 31 H N 5.252 124.342 119.070 0.034 0.000 2.483 31 H HA 0.136 4.692 4.556 -0.000 0.000 0.338 31 H C 1.023 176.393 175.328 0.071 0.000 1.152 31 H CA 0.142 56.224 56.048 0.058 0.000 1.264 31 H CB 1.838 31.713 29.762 0.187 0.000 1.510 31 H HN 0.761 nan 8.280 nan 0.000 0.530 32 S N 2.388 118.052 115.700 -0.059 0.000 2.465 32 S HA -0.218 4.252 4.470 0.000 0.000 0.241 32 S C 1.145 175.882 174.600 0.228 0.000 1.000 32 S CA 1.211 59.453 58.200 0.069 0.000 0.964 32 S CB -0.316 62.866 63.200 -0.030 0.000 0.763 32 S HN 0.768 nan 8.310 nan 0.000 0.512 33 N N 1.079 120.075 118.700 0.493 0.000 2.398 33 N HA 0.233 4.973 4.740 0.000 0.000 0.188 33 N C 1.252 176.844 175.510 0.136 0.000 1.122 33 N CA 0.729 53.930 53.050 0.251 0.000 0.866 33 N CB -0.419 38.170 38.487 0.171 0.000 0.970 33 N HN 0.590 nan 8.380 nan 0.000 0.462 34 G N -0.736 108.144 108.800 0.132 0.000 2.217 34 G HA2 -0.271 3.689 3.960 0.000 0.000 0.246 34 G HA3 -0.271 3.689 3.960 0.000 0.000 0.246 34 G C -0.239 174.660 174.900 -0.002 0.000 0.990 34 G CA -0.070 45.065 45.100 0.058 0.000 0.627 34 G HN 0.475 nan 8.290 nan 0.000 0.522 35 N N 0.790 119.453 118.700 -0.062 0.000 2.515 35 N HA 0.526 5.266 4.740 0.000 0.000 0.279 35 N C -0.545 174.754 175.510 -0.353 0.000 1.164 35 N CA 0.382 53.256 53.050 -0.293 0.000 0.982 35 N CB 1.200 39.328 38.487 -0.599 0.000 1.170 35 N HN 0.108 nan 8.380 nan 0.000 0.474 36 T N 2.290 116.621 114.554 -0.372 0.000 2.874 36 T HA 0.245 4.595 4.350 0.000 0.000 0.321 36 T C -0.249 174.259 174.700 -0.321 0.000 1.075 36 T CA -0.312 61.655 62.100 -0.222 0.000 0.966 36 T CB -0.344 68.510 68.868 -0.024 0.000 1.001 36 T HN 0.257 nan 8.240 nan 0.000 0.476 37 Y N 3.417 123.687 120.300 -0.050 0.000 2.667 37 Y HA 0.404 4.954 4.550 0.001 0.000 0.340 37 Y C 0.213 176.035 175.900 -0.130 0.000 1.303 37 Y CA -0.761 57.307 58.100 -0.054 0.000 1.769 37 Y CB -0.123 38.311 38.460 -0.045 0.000 1.804 37 Y HN 0.472 nan 8.280 nan 0.000 0.451 38 L N 2.256 123.407 121.223 -0.120 0.000 2.305 38 L HA 0.519 4.859 4.340 0.000 0.000 0.284 38 L C -0.753 176.027 176.870 -0.151 0.000 1.013 38 L CA -0.258 54.403 54.840 -0.299 0.000 0.819 38 L CB 1.134 42.738 42.059 -0.759 0.000 1.227 38 L HN 0.348 nan 8.230 nan 0.000 0.417 39 E N 3.188 123.322 120.200 -0.110 0.000 2.299 39 E HA 0.490 4.840 4.350 0.000 0.000 0.265 39 E C -1.911 174.528 176.600 -0.269 0.000 0.911 39 E CA -0.388 55.968 56.400 -0.073 0.000 0.789 39 E CB 1.685 31.417 29.700 0.053 0.000 1.246 39 E HN 0.449 nan 8.360 nan 0.000 0.427 40 W N 1.044 122.212 121.300 -0.221 0.000 2.739 40 W HA 0.462 5.123 4.660 0.001 0.000 0.331 40 W C -1.148 175.145 176.519 -0.377 0.000 1.049 40 W CA -0.415 56.878 57.345 -0.087 0.000 1.234 40 W CB 1.046 30.541 29.460 0.059 0.000 1.404 40 W HN 0.424 nan 8.180 nan 0.000 0.477 41 Y N 2.996 123.563 120.300 0.445 0.000 2.485 41 Y HA 0.643 5.193 4.550 0.001 0.000 0.345 41 Y C -0.578 175.480 175.900 0.263 0.000 0.998 41 Y CA -1.380 56.889 58.100 0.281 0.000 1.059 41 Y CB 1.748 40.340 38.460 0.219 0.000 1.234 41 Y HN 0.150 nan 8.280 nan 0.000 0.461 42 L N 3.095 124.436 121.223 0.197 0.000 2.356 42 L HA 0.497 4.838 4.340 0.000 0.000 0.277 42 L C -0.950 175.928 176.870 0.012 0.000 0.996 42 L CA -0.728 54.049 54.840 -0.105 0.000 0.822 42 L CB 1.795 43.678 42.059 -0.293 0.000 1.256 42 L HN 0.744 nan 8.230 nan 0.000 0.413 43 Q N 4.658 124.480 119.800 0.036 0.000 2.394 43 Q HA 0.379 4.719 4.340 0.000 0.000 0.259 43 Q C -0.918 175.087 176.000 0.007 0.000 1.021 43 Q CA -0.539 55.308 55.803 0.074 0.000 0.805 43 Q CB 0.866 29.733 28.738 0.215 0.000 1.226 43 Q HN 0.627 nan 8.270 nan 0.000 0.476 44 K N 3.635 124.034 120.400 -0.002 0.000 2.126 44 K HA 0.335 4.655 4.320 0.000 0.000 0.257 44 K C -2.384 174.229 176.600 0.023 0.000 1.007 44 K CA -1.805 54.486 56.287 0.006 0.000 0.928 44 K CB 0.379 32.887 32.500 0.013 0.000 1.013 44 K HN 0.435 nan 8.250 nan 0.000 0.473 45 P HA -0.062 nan 4.420 nan 0.000 0.261 45 P C 0.355 177.669 177.300 0.024 0.000 1.183 45 P CA 0.900 64.019 63.100 0.031 0.000 0.761 45 P CB 0.300 32.020 31.700 0.032 0.000 0.785 46 G N 1.551 110.365 108.800 0.023 0.000 2.148 46 G HA2 -0.216 3.744 3.960 0.000 0.000 0.254 46 G HA3 -0.216 3.744 3.960 0.000 0.000 0.254 46 G C -0.017 174.889 174.900 0.010 0.000 0.981 46 G CA -0.223 44.886 45.100 0.016 0.000 0.670 46 G HN 0.577 nan 8.290 nan 0.000 0.528 47 Q N -0.413 119.393 119.800 0.011 0.000 2.496 47 Q HA 0.641 4.981 4.340 0.000 0.000 0.286 47 Q C -0.260 175.739 176.000 -0.003 0.000 1.103 47 Q CA -0.606 55.200 55.803 0.005 0.000 0.813 47 Q CB 1.850 30.595 28.738 0.011 0.000 1.444 47 Q HN 0.234 nan 8.270 nan 0.000 0.443 48 S N 1.670 117.362 115.700 -0.014 0.000 2.617 48 S HA 0.379 4.849 4.470 0.000 0.000 0.269 48 S C -2.253 172.335 174.600 -0.021 0.000 1.292 48 S CA -0.888 57.291 58.200 -0.035 0.000 1.010 48 S CB 0.118 63.290 63.200 -0.047 0.000 0.944 48 S HN 0.342 nan 8.310 nan 0.000 0.536 49 P HA 0.150 nan 4.420 nan 0.000 0.268 49 P C -0.622 176.701 177.300 0.038 0.000 1.208 49 P CA -0.125 62.977 63.100 0.003 0.000 0.777 49 P CB 0.257 31.888 31.700 -0.114 0.000 0.875 50 K N 1.438 121.908 120.400 0.118 0.000 2.435 50 K HA 0.583 4.903 4.320 0.000 0.000 0.251 50 K C -1.135 175.584 176.600 0.198 0.000 0.954 50 K CA -1.252 55.109 56.287 0.123 0.000 0.820 50 K CB 1.218 33.763 32.500 0.075 0.000 1.292 50 K HN 0.136 nan 8.250 nan 0.000 0.436 51 L N 3.165 124.440 121.223 0.088 0.000 2.416 51 L HA 0.162 4.502 4.340 0.000 0.000 0.272 51 L C -0.072 176.747 176.870 -0.086 0.000 1.161 51 L CA 0.233 54.978 54.840 -0.158 0.000 0.845 51 L CB 0.295 42.081 42.059 -0.455 0.000 1.119 51 L HN 0.925 nan 8.230 nan 0.000 0.464 52 L N 4.781 125.924 121.223 -0.132 0.000 2.515 52 L HA 0.379 4.719 4.340 0.000 0.000 0.202 52 L C 0.104 177.018 176.870 0.073 0.000 1.056 52 L CA 0.087 54.906 54.840 -0.034 0.000 0.847 52 L CB 0.237 42.252 42.059 -0.074 0.000 1.131 52 L HN 0.458 nan 8.230 nan 0.000 0.484 53 I N -0.395 120.218 120.570 0.072 0.000 2.656 53 I HA 0.261 4.431 4.170 0.000 0.000 0.292 53 I C -1.409 174.797 176.117 0.150 0.000 1.144 53 I CA -0.847 60.538 61.300 0.142 0.000 1.038 53 I CB 2.406 40.529 38.000 0.204 0.000 1.244 53 I HN -0.034 nan 8.210 nan 0.000 0.420 54 Y N 2.660 122.987 120.300 0.046 0.000 2.602 54 Y HA 0.543 5.093 4.550 0.000 0.000 0.342 54 Y C 0.013 175.942 175.900 0.049 0.000 1.029 54 Y CA -1.930 56.187 58.100 0.028 0.000 1.080 54 Y CB 0.884 39.358 38.460 0.024 0.000 1.284 54 Y HN 0.470 nan 8.280 nan 0.000 0.485 55 K N 2.125 122.595 120.400 0.117 0.000 3.490 55 K HA -0.236 4.084 4.320 0.000 0.000 0.273 55 K C 0.224 176.783 176.600 -0.069 0.000 0.916 55 K CA 0.918 57.184 56.287 -0.035 0.000 0.718 55 K CB -1.475 30.995 32.500 -0.049 0.000 1.477 55 K HN 0.898 nan 8.250 nan 0.000 0.452 56 V N -3.180 116.726 119.914 -0.013 0.000 0.473 56 V HA -0.451 3.669 4.120 0.000 0.000 0.092 56 V C 1.120 177.288 176.094 0.122 0.000 2.433 56 V CA 2.583 64.934 62.300 0.085 0.000 3.661 56 V CB -1.392 30.506 31.823 0.125 0.000 0.941 56 V HN 0.853 nan 8.190 nan 0.000 0.987 57 S N -1.576 114.125 115.700 0.002 0.000 2.911 57 S HA 0.267 4.737 4.470 0.000 0.000 0.261 57 S C -0.023 174.515 174.600 -0.104 0.000 1.021 57 S CA 0.003 58.197 58.200 -0.009 0.000 1.222 57 S CB 0.086 63.293 63.200 0.010 0.000 1.171 57 S HN 0.685 nan 8.310 nan 0.000 0.669 58 N N 2.682 121.215 118.700 -0.279 0.000 2.408 58 N HA 0.251 4.991 4.740 0.000 0.000 0.257 58 N C -0.653 174.668 175.510 -0.314 0.000 1.064 58 N CA -0.232 52.545 53.050 -0.454 0.000 0.952 58 N CB 1.002 38.855 38.487 -1.057 0.000 1.093 58 N HN 0.288 nan 8.380 nan 0.000 0.490 59 R N 1.535 121.995 120.500 -0.067 0.000 2.442 59 R HA 0.107 4.448 4.340 0.000 0.000 0.291 59 R C 0.009 176.463 176.300 0.257 0.000 1.069 59 R CA -0.336 55.816 56.100 0.087 0.000 1.022 59 R CB 0.435 30.780 30.300 0.075 0.000 0.976 59 R HN 0.409 nan 8.270 nan 0.000 0.443 60 F N 2.291 122.351 119.950 0.184 0.000 2.471 60 F HA 0.000 4.527 4.527 0.001 0.000 0.353 60 F C 0.695 176.556 175.800 0.102 0.000 1.113 60 F CA -0.110 58.017 58.000 0.211 0.000 1.262 60 F CB 0.872 39.946 39.000 0.123 0.000 1.146 60 F HN 0.414 nan 8.300 nan 0.000 0.578 61 S N 4.047 119.418 115.700 -0.549 0.000 2.593 61 S HA 0.337 4.807 4.470 0.000 0.000 0.300 61 S C 1.096 175.383 174.600 -0.521 0.000 1.267 61 S CA 0.862 58.761 58.200 -0.502 0.000 1.065 61 S CB -0.522 62.375 63.200 -0.505 0.000 0.807 61 S HN 1.837 nan 8.310 nan 0.000 0.499 62 G N 2.816 111.477 108.800 -0.232 0.000 2.213 62 G HA2 -0.229 3.731 3.960 0.000 0.000 0.236 62 G HA3 -0.229 3.731 3.960 0.000 0.000 0.236 62 G C 0.103 174.968 174.900 -0.060 0.000 0.991 62 G CA -0.013 45.002 45.100 -0.142 0.000 0.629 62 G HN 1.136 nan 8.290 nan 0.000 0.517 63 V N 3.402 123.288 119.914 -0.047 0.000 2.455 63 V HA 0.410 4.530 4.120 0.000 0.000 0.273 63 V C -1.321 174.823 176.094 0.082 0.000 1.045 63 V CA -1.170 61.127 62.300 -0.005 0.000 0.976 63 V CB 1.149 32.958 31.823 -0.023 0.000 0.993 63 V HN 0.179 nan 8.190 nan 0.000 0.475 64 P HA 0.045 nan 4.420 nan 0.000 0.266 64 P C 0.399 177.839 177.300 0.233 0.000 1.195 64 P CA -0.122 63.103 63.100 0.207 0.000 0.768 64 P CB 0.449 32.312 31.700 0.272 0.000 0.838 65 D N 3.121 123.594 120.400 0.123 0.000 2.378 65 D HA -0.167 4.473 4.640 0.000 0.000 0.222 65 D C 1.180 177.518 176.300 0.062 0.000 0.980 65 D CA 0.731 54.785 54.000 0.090 0.000 0.907 65 D CB -0.371 40.456 40.800 0.045 0.000 0.899 65 D HN 0.478 nan 8.370 nan 0.000 0.527 66 R N -0.631 119.890 120.500 0.036 0.000 2.316 66 R HA 0.060 4.400 4.340 0.000 0.000 0.202 66 R C -0.050 176.123 176.300 -0.211 0.000 1.029 66 R CA 0.055 56.093 56.100 -0.102 0.000 1.018 66 R CB -0.615 29.583 30.300 -0.171 0.000 0.888 66 R HN 0.038 nan 8.270 nan 0.000 0.471 67 F N 2.006 121.942 119.950 -0.024 0.000 2.404 67 F HA 0.296 4.823 4.527 0.000 0.000 0.345 67 F C 0.477 176.240 175.800 -0.061 0.000 1.110 67 F CA -0.297 57.675 58.000 -0.046 0.000 1.130 67 F CB 1.658 40.656 39.000 -0.004 0.000 1.129 67 F HN 0.066 nan 8.300 nan 0.000 0.500 68 S N 1.556 117.288 115.700 0.054 0.000 2.541 68 S HA 0.896 5.366 4.470 0.000 0.000 0.271 68 S C -0.795 173.766 174.600 -0.065 0.000 1.133 68 S CA -0.827 57.376 58.200 0.005 0.000 0.876 68 S CB 1.716 64.907 63.200 -0.014 0.000 1.105 68 S HN 0.944 nan 8.310 nan 0.000 0.470 69 G N 0.586 109.371 108.800 -0.025 0.000 2.542 69 G HA2 0.751 4.711 3.960 0.000 0.000 0.311 69 G HA3 0.751 4.711 3.960 0.000 0.000 0.311 69 G C -0.667 174.288 174.900 0.092 0.000 1.298 69 G CA -0.427 44.675 45.100 0.004 0.000 0.973 69 G HN 1.576 nan 8.290 nan 0.000 0.487 70 S N -0.368 115.425 115.700 0.156 0.000 2.705 70 S HA 0.981 5.451 4.470 0.000 0.000 0.280 70 S C 0.026 174.778 174.600 0.254 0.000 1.174 70 S CA -0.060 58.237 58.200 0.161 0.000 0.823 70 S CB 1.701 64.945 63.200 0.073 0.000 1.162 70 S HN 2.567 nan 8.310 nan 0.000 0.487 71 G N -0.179 108.715 108.800 0.156 0.000 2.343 71 G HA2 0.483 4.443 3.960 0.000 0.000 0.465 71 G HA3 0.483 4.443 3.960 0.000 0.000 0.465 71 G C -0.634 174.251 174.900 -0.025 0.000 1.282 71 G CA 0.256 45.359 45.100 0.004 0.000 0.996 71 G HN 2.389 nan 8.290 nan 0.000 0.521 72 S N -1.985 113.496 115.700 -0.365 0.000 2.627 72 S HA 0.869 5.339 4.470 0.000 0.000 0.268 72 S C 1.216 175.605 174.600 -0.351 0.000 1.130 72 S CA 0.717 58.823 58.200 -0.157 0.000 0.819 72 S CB 1.108 64.286 63.200 -0.036 0.000 1.100 72 S HN 3.047 nan 8.310 nan 0.000 0.465 73 G N 1.611 110.380 108.800 -0.051 0.000 2.815 73 G HA2 -0.376 3.584 3.960 0.000 0.000 0.326 73 G HA3 -0.376 3.584 3.960 0.000 0.000 0.326 73 G C 0.917 175.818 174.900 0.001 0.000 1.191 73 G CA 1.988 47.078 45.100 -0.017 0.000 0.965 73 G HN 2.357 nan 8.290 nan 0.000 0.564 74 T N -2.295 112.155 114.554 -0.174 0.000 3.043 74 T HA 0.507 4.857 4.350 0.000 0.000 0.272 74 T C -0.040 174.532 174.700 -0.213 0.000 0.990 74 T CA 1.002 63.080 62.100 -0.037 0.000 0.897 74 T CB 0.731 69.605 68.868 0.009 0.000 1.111 74 T HN 0.446 nan 8.240 nan 0.000 0.529 75 D N 0.611 120.615 120.400 -0.660 0.000 2.492 75 D HA 0.635 5.275 4.640 0.000 0.000 0.248 75 D C -1.388 174.450 176.300 -0.770 0.000 1.101 75 D CA -0.306 53.414 54.000 -0.467 0.000 0.840 75 D CB 1.249 41.914 40.800 -0.225 0.000 1.209 75 D HN 0.209 nan 8.370 nan 0.000 0.524 76 F N 0.469 120.503 119.950 0.141 0.000 2.599 76 F HA 0.645 5.172 4.527 0.000 0.000 0.311 76 F C 0.099 176.086 175.800 0.313 0.000 1.076 76 F CA -0.742 57.394 58.000 0.226 0.000 0.937 76 F CB 2.460 41.615 39.000 0.260 0.000 1.282 76 F HN -0.015 nan 8.300 nan 0.000 0.460 77 T N 2.842 117.671 114.554 0.458 0.000 2.921 77 T HA 0.507 4.857 4.350 0.000 0.000 0.297 77 T C -1.652 173.025 174.700 -0.039 0.000 1.013 77 T CA -0.462 61.774 62.100 0.226 0.000 0.990 77 T CB 1.823 70.738 68.868 0.078 0.000 1.023 77 T HN 0.450 nan 8.240 nan 0.000 0.447 78 L N 3.181 124.094 121.223 -0.518 0.000 2.282 78 L HA 0.657 4.998 4.340 0.000 0.000 0.288 78 L C -0.250 176.345 176.870 -0.459 0.000 1.033 78 L CA -0.217 54.103 54.840 -0.867 0.000 0.807 78 L CB 0.819 41.817 42.059 -1.768 0.000 1.209 78 L HN 0.504 nan 8.230 nan 0.000 0.423 79 K N 5.485 125.699 120.400 -0.310 0.000 2.292 79 K HA 0.620 4.940 4.320 0.000 0.000 0.257 79 K C -1.497 174.947 176.600 -0.261 0.000 0.940 79 K CA -0.610 55.534 56.287 -0.239 0.000 0.811 79 K CB 1.174 33.580 32.500 -0.157 0.000 1.120 79 K HN 0.665 nan 8.250 nan 0.000 0.428 80 I N 4.425 124.807 120.570 -0.313 0.000 2.410 80 I HA 0.288 4.458 4.170 0.000 0.000 0.286 80 I C -0.260 175.654 176.117 -0.338 0.000 1.009 80 I CA -0.689 60.344 61.300 -0.445 0.000 1.111 80 I CB 1.697 39.387 38.000 -0.517 0.000 1.262 80 I HN 0.364 nan 8.210 nan 0.000 0.443 81 K N 5.038 125.245 120.400 -0.321 0.000 2.087 81 K HA 0.403 4.723 4.320 0.000 0.000 0.255 81 K C 0.018 176.492 176.600 -0.210 0.000 0.988 81 K CA -0.950 55.209 56.287 -0.213 0.000 0.915 81 K CB 0.703 33.110 32.500 -0.156 0.000 1.043 81 K HN 0.285 nan 8.250 nan 0.000 0.457 82 K N 0.517 120.835 120.400 -0.138 0.000 3.278 82 K HA -0.149 4.171 4.320 0.000 0.000 0.270 82 K C -0.680 175.853 176.600 -0.112 0.000 0.955 82 K CA 0.203 56.426 56.287 -0.105 0.000 0.723 82 K CB -1.850 30.597 32.500 -0.088 0.000 1.382 82 K HN 0.455 nan 8.250 nan 0.000 0.461 83 V N 1.486 121.333 119.914 -0.112 0.000 2.644 83 V HA -0.133 3.988 4.120 0.000 0.000 0.305 83 V C 1.270 177.344 176.094 -0.033 0.000 1.053 83 V CA 0.922 63.173 62.300 -0.083 0.000 1.186 83 V CB 0.342 32.129 31.823 -0.060 0.000 0.895 83 V HN 0.457 nan 8.190 nan 0.000 0.490 84 E N 4.109 124.308 120.200 -0.001 0.000 2.423 84 E HA 0.760 5.110 4.350 0.000 0.000 0.269 84 E C 0.747 177.377 176.600 0.049 0.000 0.948 84 E CA -0.391 56.021 56.400 0.020 0.000 0.802 84 E CB 1.748 31.462 29.700 0.023 0.000 1.339 84 E HN 0.382 nan 8.360 nan 0.000 0.445 85 A N 0.624 123.469 122.820 0.042 0.000 1.908 85 A HA -0.203 4.117 4.320 0.000 0.000 0.218 85 A C 1.755 179.381 177.584 0.070 0.000 1.181 85 A CA 1.507 53.573 52.037 0.048 0.000 0.627 85 A CB -0.736 18.282 19.000 0.030 0.000 0.818 85 A HN 0.624 nan 8.150 nan 0.000 0.445 86 E N 0.576 120.823 120.200 0.078 0.000 2.401 86 E HA -0.138 4.212 4.350 0.000 0.000 0.199 86 E C 0.674 177.363 176.600 0.147 0.000 1.023 86 E CA 0.952 57.410 56.400 0.097 0.000 0.859 86 E CB -0.308 29.448 29.700 0.094 0.000 0.780 86 E HN 0.629 nan 8.360 nan 0.000 0.523 87 D N -0.105 120.406 120.400 0.184 0.000 2.348 87 D HA 0.020 4.660 4.640 0.000 0.000 0.211 87 D C 0.748 177.222 176.300 0.290 0.000 0.998 87 D CA 0.075 54.257 54.000 0.303 0.000 0.873 87 D CB 0.309 41.287 40.800 0.297 0.000 0.925 87 D HN 0.165 nan 8.370 nan 0.000 0.524 88 L N 0.641 121.973 121.223 0.183 0.000 2.453 88 L HA 0.419 4.759 4.340 0.000 0.000 0.272 88 L C 1.229 178.170 176.870 0.119 0.000 1.182 88 L CA 0.210 55.150 54.840 0.167 0.000 0.858 88 L CB 0.761 42.886 42.059 0.110 0.000 1.120 88 L HN 0.075 nan 8.230 nan 0.000 0.474 89 G N 3.424 112.298 108.800 0.124 0.000 2.351 89 G HA2 0.190 4.150 3.960 0.000 0.000 0.279 89 G HA3 0.190 4.150 3.960 0.000 0.000 0.279 89 G C -1.482 173.427 174.900 0.014 0.000 1.297 89 G CA -0.938 44.179 45.100 0.029 0.000 0.886 89 G HN 0.377 nan 8.290 nan 0.000 0.493 90 I N 0.820 121.339 120.570 -0.085 0.000 2.354 90 I HA 0.420 4.590 4.170 0.000 0.000 0.292 90 I C -0.960 174.977 176.117 -0.299 0.000 0.989 90 I CA -0.661 60.551 61.300 -0.146 0.000 1.188 90 I CB 1.393 39.271 38.000 -0.203 0.000 1.342 90 I HN 0.356 nan 8.210 nan 0.000 0.457 91 Y N 5.705 125.939 120.300 -0.110 0.000 2.328 91 Y HA 0.442 4.993 4.550 0.000 0.000 0.337 91 Y C -0.608 175.303 175.900 0.019 0.000 1.008 91 Y CA -0.384 57.771 58.100 0.091 0.000 1.129 91 Y CB 0.923 39.513 38.460 0.217 0.000 1.185 91 Y HN 0.337 nan 8.280 nan 0.000 0.476 92 Y N 1.931 122.538 120.300 0.512 0.000 2.393 92 Y HA 0.506 5.056 4.550 0.000 0.000 0.341 92 Y C 0.296 176.413 175.900 0.360 0.000 0.988 92 Y CA -1.428 56.937 58.100 0.442 0.000 1.078 92 Y CB 1.093 39.821 38.460 0.446 0.000 1.203 92 Y HN 0.713 nan 8.280 nan 0.000 0.453 93 c N 1.490 120.151 118.600 0.102 0.000 2.362 93 c HA 0.838 5.408 4.570 0.000 0.000 0.363 93 c C -0.615 173.460 174.090 -0.025 0.000 1.220 93 c CA -1.116 54.889 56.329 -0.540 0.000 2.379 93 c CB 0.500 42.346 42.510 -1.106 0.000 2.351 93 c HN 0.839 nan 8.230 nan 0.000 0.582 94 F N 1.609 121.344 119.950 -0.358 0.000 2.650 94 F HA 0.546 5.072 4.527 -0.001 0.000 0.310 94 F C -1.292 174.305 175.800 -0.340 0.000 1.112 94 F CA -0.433 57.349 58.000 -0.363 0.000 0.986 94 F CB 1.540 40.307 39.000 -0.388 0.000 1.285 94 F HN 0.860 nan 8.300 nan 0.000 0.440 95 Q N 3.464 122.598 119.800 -1.110 0.000 2.331 95 Q HA 0.653 4.993 4.340 0.000 0.000 0.267 95 Q C -0.403 174.989 176.000 -1.013 0.000 1.006 95 Q CA -0.594 54.757 55.803 -0.754 0.000 0.818 95 Q CB 1.856 30.343 28.738 -0.420 0.000 1.276 95 Q HN 0.859 nan 8.270 nan 0.000 0.450 96 G N 1.339 109.903 108.800 -0.393 0.000 3.605 96 G HA2 0.159 4.119 3.960 0.000 0.000 0.277 96 G HA3 0.159 4.119 3.960 0.000 0.000 0.277 96 G C 0.226 175.023 174.900 -0.172 0.000 1.093 96 G CA -0.127 44.866 45.100 -0.178 0.000 0.821 96 G HN 0.577 nan 8.290 nan 0.000 0.532 97 S N -0.130 115.449 115.700 -0.202 0.000 2.460 97 S HA 0.163 4.633 4.470 0.000 0.000 0.226 97 S C 0.440 174.793 174.600 -0.411 0.000 1.057 97 S CA 0.162 58.216 58.200 -0.243 0.000 0.948 97 S CB 0.110 63.037 63.200 -0.455 0.000 0.822 97 S HN 0.450 nan 8.310 nan 0.000 0.512 98 H N 0.729 119.766 119.070 -0.055 0.000 2.466 98 H HA 0.433 4.989 4.556 -0.000 0.000 0.338 98 H C -0.801 174.476 175.328 -0.085 0.000 1.091 98 H CA -0.561 55.446 56.048 -0.069 0.000 1.207 98 H CB 1.046 30.765 29.762 -0.071 0.000 1.466 98 H HN -0.035 nan 8.280 nan 0.000 0.493 99 V N 5.851 125.794 119.914 0.048 0.000 2.508 99 V HA 0.091 4.211 4.120 0.000 0.000 0.281 99 V C -1.584 174.517 176.094 0.012 0.000 1.041 99 V CA -1.059 61.247 62.300 0.010 0.000 1.016 99 V CB 0.493 32.320 31.823 0.006 0.000 0.984 99 V HN 0.652 nan 8.190 nan 0.000 0.478 100 P HA 0.347 nan 4.420 nan 0.000 0.278 100 P C -0.773 176.493 177.300 -0.057 0.000 1.238 100 P CA -0.811 62.282 63.100 -0.013 0.000 0.794 100 P CB 0.497 32.197 31.700 0.001 0.000 0.955 101 L N 2.212 123.387 121.223 -0.081 0.000 2.490 101 L HA 0.247 4.588 4.340 0.000 0.000 0.274 101 L C 1.085 177.800 176.870 -0.258 0.000 1.201 101 L CA 1.018 55.710 54.840 -0.247 0.000 0.869 101 L CB -0.728 41.270 42.059 -0.101 0.000 1.123 101 L HN 0.618 nan 8.230 nan 0.000 0.484 102 T N -0.129 114.116 114.554 -0.514 0.000 2.900 102 T HA 0.707 5.057 4.350 0.000 0.000 0.295 102 T C -0.448 174.021 174.700 -0.384 0.000 1.044 102 T CA -0.703 61.240 62.100 -0.262 0.000 0.995 102 T CB 1.221 70.013 68.868 -0.127 0.000 1.072 102 T HN 0.063 nan 8.240 nan 0.000 0.473 103 F N 0.451 120.417 119.950 0.027 0.000 2.483 103 F HA 0.689 5.216 4.527 -0.001 0.000 0.329 103 F C 1.354 177.217 175.800 0.105 0.000 1.064 103 F CA -0.464 57.620 58.000 0.140 0.000 0.986 103 F CB 1.386 40.480 39.000 0.158 0.000 1.218 103 F HN 0.995 nan 8.300 nan 0.000 0.484 104 G N 0.117 109.125 108.800 0.347 0.000 2.667 104 G HA2 0.371 4.332 3.960 0.000 0.000 0.250 104 G HA3 0.371 4.332 3.960 0.000 0.000 0.250 104 G C 0.687 175.798 174.900 0.353 0.000 1.212 104 G CA -0.061 45.200 45.100 0.269 0.000 0.874 104 G HN 0.894 nan 8.290 nan 0.000 0.561 105 A N -0.735 122.226 122.820 0.235 0.000 2.067 105 A HA 0.486 4.806 4.320 0.000 0.000 0.219 105 A C 1.521 179.224 177.584 0.199 0.000 1.158 105 A CA 1.610 53.770 52.037 0.204 0.000 0.661 105 A CB -0.783 18.289 19.000 0.121 0.000 0.801 105 A HN 2.583 nan 8.150 nan 0.000 0.452 106 G N -2.253 106.611 108.800 0.107 0.000 3.067 106 G HA2 0.130 4.090 3.960 0.000 0.000 0.686 106 G HA3 0.130 4.090 3.960 0.000 0.000 0.686 106 G C -0.524 174.323 174.900 -0.088 0.000 1.119 106 G CA -0.336 44.605 45.100 -0.267 0.000 0.790 106 G HN 0.546 nan 8.290 nan 0.000 0.605 107 T N 2.255 116.786 114.554 -0.037 0.000 2.791 107 T HA 0.502 4.852 4.350 0.000 0.000 0.288 107 T C 0.381 175.138 174.700 0.095 0.000 0.999 107 T CA -0.489 61.652 62.100 0.069 0.000 0.952 107 T CB 1.448 70.403 68.868 0.145 0.000 0.938 107 T HN 0.678 nan 8.240 nan 0.000 0.444 108 K N 3.392 123.834 120.400 0.070 0.000 2.310 108 K HA 0.371 4.691 4.320 0.000 0.000 0.290 108 K C -0.543 176.142 176.600 0.141 0.000 1.077 108 K CA -0.647 55.700 56.287 0.099 0.000 0.922 108 K CB 0.163 32.705 32.500 0.070 0.000 1.057 108 K HN 0.343 nan 8.250 nan 0.000 0.479 109 L N 4.502 125.854 121.223 0.216 0.000 2.278 109 L HA 0.310 4.650 4.340 0.000 0.000 0.287 109 L C -0.789 176.180 176.870 0.164 0.000 1.072 109 L CA 0.739 55.691 54.840 0.188 0.000 0.819 109 L CB 0.482 42.704 42.059 0.272 0.000 1.176 109 L HN 0.765 nan 8.230 nan 0.000 0.435 110 E N 3.714 123.999 120.200 0.141 0.000 2.445 110 E HA 0.510 4.860 4.350 0.000 0.000 0.273 110 E C -1.344 175.341 176.600 0.140 0.000 0.961 110 E CA -1.034 55.459 56.400 0.156 0.000 0.807 110 E CB 1.764 31.595 29.700 0.219 0.000 1.362 110 E HN 0.454 nan 8.360 nan 0.000 0.453 111 L N 1.140 122.447 121.223 0.139 0.000 2.357 111 L HA 0.371 4.711 4.340 0.000 0.000 0.273 111 L C 0.289 177.240 176.870 0.135 0.000 1.080 111 L CA -0.333 54.564 54.840 0.095 0.000 0.803 111 L CB 1.049 43.124 42.059 0.028 0.000 1.174 111 L HN 0.497 nan 8.230 nan 0.000 0.443 112 E N 2.585 122.821 120.200 0.060 0.000 2.319 112 E HA 0.476 4.826 4.350 0.000 0.000 0.268 112 E C -0.783 175.685 176.600 -0.220 0.000 1.050 112 E CA -0.533 55.880 56.400 0.021 0.000 0.878 112 E CB 1.434 31.158 29.700 0.039 0.000 1.066 112 E HN 0.402 nan 8.360 nan 0.000 0.406 113 R N 0.512 120.721 120.500 -0.485 0.000 2.690 113 R HA 0.404 4.744 4.340 0.000 0.000 0.269 113 R C -1.628 174.418 176.300 -0.424 0.000 1.037 113 R CA -0.596 55.149 56.100 -0.592 0.000 0.877 113 R CB 1.540 31.203 30.300 -1.061 0.000 1.255 113 R HN 0.590 nan 8.270 nan 0.000 0.467 114 A N 1.766 124.465 122.820 -0.203 0.000 2.425 114 A HA 0.199 4.519 4.320 0.000 0.000 0.249 114 A C -0.485 177.133 177.584 0.057 0.000 1.084 114 A CA -0.098 51.915 52.037 -0.039 0.000 0.781 114 A CB 0.112 19.107 19.000 -0.009 0.000 1.019 114 A HN 0.580 nan 8.150 nan 0.000 0.490 115 D N 0.437 120.959 120.400 0.203 0.000 2.478 115 D HA 0.402 5.042 4.640 0.000 0.000 0.234 115 D C 0.165 176.625 176.300 0.266 0.000 1.154 115 D CA 1.650 55.852 54.000 0.337 0.000 0.874 115 D CB 0.707 41.660 40.800 0.253 0.000 1.198 115 D HN 0.783 nan 8.370 nan 0.000 0.455 116 A N 0.809 123.839 122.820 0.350 0.000 2.459 116 A HA 0.670 4.990 4.320 0.000 0.000 0.296 116 A C -0.493 177.250 177.584 0.265 0.000 1.039 116 A CA -0.642 51.546 52.037 0.251 0.000 0.698 116 A CB 1.451 20.570 19.000 0.199 0.000 1.261 116 A HN 0.554 nan 8.150 nan 0.000 0.405 117 A N 3.127 126.057 122.820 0.182 0.000 2.407 117 A HA 0.694 5.014 4.320 0.000 0.000 0.248 117 A C -2.437 175.190 177.584 0.071 0.000 1.082 117 A CA -1.187 50.919 52.037 0.117 0.000 0.785 117 A CB -0.526 18.536 19.000 0.104 0.000 1.020 117 A HN 0.537 nan 8.150 nan 0.000 0.489 118 P HA 0.189 nan 4.420 nan 0.000 0.268 118 P C -0.379 176.966 177.300 0.075 0.000 1.205 118 P CA 0.212 63.354 63.100 0.069 0.000 0.771 118 P CB 0.417 32.045 31.700 -0.121 0.000 0.858 119 T N 2.614 117.238 114.554 0.117 0.000 2.729 119 T HA 0.296 4.646 4.350 0.000 0.000 0.296 119 T C 0.093 174.856 174.700 0.104 0.000 0.928 119 T CA -0.247 61.907 62.100 0.090 0.000 1.045 119 T CB 0.053 68.973 68.868 0.087 0.000 0.902 119 T HN 0.038 nan 8.240 nan 0.000 0.500 120 V N 3.647 123.600 119.914 0.065 0.000 2.435 120 V HA 0.599 4.719 4.120 0.000 0.000 0.290 120 V C 0.065 176.188 176.094 0.048 0.000 1.030 120 V CA -0.687 61.648 62.300 0.058 0.000 0.881 120 V CB 1.776 33.595 31.823 -0.007 0.000 0.983 120 V HN 0.910 nan 8.190 nan 0.000 0.445 121 S N 4.918 120.672 115.700 0.090 0.000 2.571 121 S HA 0.670 5.140 4.470 0.000 0.000 0.284 121 S C -0.687 173.842 174.600 -0.119 0.000 1.128 121 S CA -0.387 57.804 58.200 -0.014 0.000 0.970 121 S CB 1.847 65.136 63.200 0.148 0.000 1.039 121 S HN 0.686 nan 8.310 nan 0.000 0.485 122 I N 2.891 123.253 120.570 -0.348 0.000 2.530 122 I HA 0.673 4.843 4.170 0.000 0.000 0.297 122 I C -1.855 173.915 176.117 -0.579 0.000 1.011 122 I CA -1.117 60.051 61.300 -0.219 0.000 1.107 122 I CB 1.014 39.025 38.000 0.018 0.000 1.285 122 I HN 0.578 nan 8.210 nan 0.000 0.436 123 F N 6.716 126.654 119.950 -0.020 0.000 2.539 123 F HA 0.525 5.052 4.527 0.000 0.000 0.318 123 F C -2.300 173.327 175.800 -0.289 0.000 1.135 123 F CA -2.135 55.770 58.000 -0.158 0.000 0.915 123 F CB 1.408 40.337 39.000 -0.118 0.000 1.176 123 F HN 0.258 nan 8.300 nan 0.000 0.440 124 P HA 0.211 nan 4.420 nan 0.000 0.272 124 P C -2.609 174.529 177.300 -0.270 0.000 1.240 124 P CA -1.324 61.395 63.100 -0.635 0.000 0.791 124 P CB -0.059 31.149 31.700 -0.821 0.000 0.978 125 P HA 0.013 nan 4.420 nan 0.000 0.266 125 P C -0.037 177.151 177.300 -0.187 0.000 1.195 125 P CA 0.237 63.157 63.100 -0.299 0.000 0.768 125 P CB 0.027 31.419 31.700 -0.514 0.000 0.838 126 S N 0.925 116.543 115.700 -0.136 0.000 2.585 126 S HA 0.076 4.546 4.470 0.000 0.000 0.273 126 S C 1.400 175.956 174.600 -0.074 0.000 1.339 126 S CA 0.111 58.259 58.200 -0.087 0.000 1.028 126 S CB 0.304 63.460 63.200 -0.073 0.000 0.906 126 S HN 0.477 nan 8.310 nan 0.000 0.528 127 S N 1.263 116.937 115.700 -0.043 0.000 2.399 127 S HA -0.178 4.292 4.470 0.000 0.000 0.231 127 S C 1.397 175.980 174.600 -0.028 0.000 1.022 127 S CA 1.134 59.319 58.200 -0.024 0.000 0.983 127 S CB -0.769 62.426 63.200 -0.007 0.000 0.803 127 S HN 0.847 nan 8.310 nan 0.000 0.480 128 E N 1.319 121.499 120.200 -0.034 0.000 2.051 128 E HA -0.225 4.126 4.350 0.000 0.000 0.192 128 E C 2.348 178.923 176.600 -0.042 0.000 0.991 128 E CA 1.355 57.735 56.400 -0.033 0.000 0.799 128 E CB -0.233 29.446 29.700 -0.034 0.000 0.748 128 E HN 0.710 nan 8.360 nan 0.000 0.449 129 Q N 0.711 120.475 119.800 -0.061 0.000 2.119 129 Q HA -0.146 4.194 4.340 0.000 0.000 0.201 129 Q C 2.232 178.191 176.000 -0.069 0.000 0.972 129 Q CA 0.842 56.602 55.803 -0.073 0.000 0.847 129 Q CB 0.029 28.706 28.738 -0.103 0.000 0.903 129 Q HN 0.293 nan 8.270 nan 0.000 0.433 130 L N 0.072 121.254 121.223 -0.068 0.000 2.131 130 L HA -0.174 4.166 4.340 0.000 0.000 0.210 130 L C 2.390 179.250 176.870 -0.016 0.000 1.092 130 L CA 1.340 56.154 54.840 -0.044 0.000 0.759 130 L CB -0.465 41.582 42.059 -0.019 0.000 0.903 130 L HN 0.255 nan 8.230 nan 0.000 0.435 131 T N -0.944 113.600 114.554 -0.017 0.000 2.803 131 T HA -0.166 4.184 4.350 0.000 0.000 0.269 131 T C 1.944 176.637 174.700 -0.011 0.000 1.052 131 T CA 1.673 63.768 62.100 -0.009 0.000 1.136 131 T CB -0.164 68.697 68.868 -0.011 0.000 0.864 131 T HN 0.541 nan 8.240 nan 0.000 0.467 132 S N -0.023 115.665 115.700 -0.020 0.000 2.593 132 S HA 0.350 4.820 4.470 0.000 0.000 0.217 132 S C 1.726 176.316 174.600 -0.017 0.000 0.966 132 S CA 0.633 58.822 58.200 -0.019 0.000 0.914 132 S CB -0.082 63.102 63.200 -0.027 0.000 0.776 132 S HN 0.690 nan 8.310 nan 0.000 0.523 133 G N -0.246 108.546 108.800 -0.014 0.000 2.141 133 G HA2 -0.034 3.926 3.960 0.000 0.000 0.242 133 G HA3 -0.034 3.926 3.960 0.000 0.000 0.242 133 G C 0.286 175.178 174.900 -0.014 0.000 0.982 133 G CA -0.190 44.907 45.100 -0.005 0.000 0.662 133 G HN 1.176 nan 8.290 nan 0.000 0.527 134 G N -1.190 107.587 108.800 -0.039 0.000 2.537 134 G HA2 0.921 4.881 3.960 0.000 0.000 0.308 134 G HA3 0.921 4.881 3.960 0.000 0.000 0.308 134 G C -0.496 174.337 174.900 -0.112 0.000 1.237 134 G CA -0.144 44.921 45.100 -0.060 0.000 0.968 134 G HN 1.695 nan 8.290 nan 0.000 0.481 135 A N 0.533 123.260 122.820 -0.154 0.000 2.530 135 A HA 0.695 5.015 4.320 0.000 0.000 0.279 135 A C -0.339 177.066 177.584 -0.299 0.000 1.109 135 A CA -0.461 51.394 52.037 -0.303 0.000 0.763 135 A CB 1.052 19.783 19.000 -0.449 0.000 1.257 135 A HN 0.773 nan 8.150 nan 0.000 0.424 136 S N 0.929 116.463 115.700 -0.277 0.000 2.462 136 S HA 0.613 5.083 4.470 0.000 0.000 0.294 136 S C -0.084 174.363 174.600 -0.255 0.000 1.144 136 S CA -0.559 57.492 58.200 -0.248 0.000 1.088 136 S CB 1.564 64.653 63.200 -0.185 0.000 1.009 136 S HN 0.641 nan 8.310 nan 0.000 0.484 137 V N 3.587 123.349 119.914 -0.253 0.000 2.398 137 V HA 0.458 4.578 4.120 0.000 0.000 0.286 137 V C -0.217 175.875 176.094 -0.004 0.000 1.026 137 V CA -0.666 61.582 62.300 -0.087 0.000 0.868 137 V CB 1.445 33.276 31.823 0.013 0.000 0.982 137 V HN 0.676 nan 8.190 nan 0.000 0.443 138 V N 3.802 123.785 119.914 0.115 0.000 2.513 138 V HA 0.437 4.557 4.120 0.000 0.000 0.299 138 V C -0.203 176.004 176.094 0.189 0.000 1.035 138 V CA -0.463 61.870 62.300 0.055 0.000 0.889 138 V CB 1.787 33.464 31.823 -0.244 0.000 0.988 138 V HN 1.014 nan 8.190 nan 0.000 0.440 139 c N 6.315 124.999 118.600 0.138 0.000 2.340 139 c HA 0.726 5.296 4.570 0.000 0.000 0.323 139 c C -0.789 173.266 174.090 -0.057 0.000 1.260 139 c CA -0.665 55.688 56.329 0.041 0.000 1.464 139 c CB -0.256 42.222 42.510 -0.054 0.000 2.156 139 c HN 0.675 nan 8.230 nan 0.000 0.476 140 F N 5.901 125.975 119.950 0.206 0.000 2.420 140 F HA 0.671 5.198 4.527 -0.000 0.000 0.342 140 F C -0.070 175.802 175.800 0.119 0.000 1.113 140 F CA -0.861 57.235 58.000 0.160 0.000 1.059 140 F CB 1.410 40.529 39.000 0.198 0.000 1.128 140 F HN 0.294 nan 8.300 nan 0.000 0.475 141 L N 4.893 126.319 121.223 0.337 0.000 2.324 141 L HA 0.442 4.782 4.340 0.000 0.000 0.274 141 L C -0.594 176.524 176.870 0.413 0.000 1.012 141 L CA -0.331 54.669 54.840 0.266 0.000 0.859 141 L CB 0.614 42.747 42.059 0.123 0.000 1.224 141 L HN 0.420 nan 8.230 nan 0.000 0.429 142 N N 1.886 120.776 118.700 0.316 0.000 2.319 142 N HA 0.384 5.124 4.740 0.000 0.000 0.305 142 N C -0.264 175.357 175.510 0.185 0.000 1.103 142 N CA -0.873 52.308 53.050 0.218 0.000 0.815 142 N CB 1.402 39.952 38.487 0.104 0.000 1.288 142 N HN 0.430 nan 8.380 nan 0.000 0.493 143 N N -0.415 118.304 118.700 0.032 0.000 2.727 143 N HA -0.213 4.527 4.740 0.000 0.000 0.251 143 N C -1.166 174.391 175.510 0.078 0.000 1.040 143 N CA 0.634 53.680 53.050 -0.007 0.000 0.712 143 N CB -1.601 36.898 38.487 0.021 0.000 0.912 143 N HN 0.473 nan 8.380 nan 0.000 0.545 144 F N -2.005 118.006 119.950 0.101 0.000 2.509 144 F HA 0.848 5.375 4.527 -0.000 0.000 0.334 144 F C -0.125 175.849 175.800 0.291 0.000 1.060 144 F CA -1.452 56.584 58.000 0.060 0.000 0.997 144 F CB 1.124 39.983 39.000 -0.236 0.000 1.271 144 F HN 0.011 nan 8.300 nan 0.000 0.488 145 Y N 1.240 121.811 120.300 0.452 0.000 2.474 145 Y HA 0.474 5.024 4.550 0.000 0.000 0.326 145 Y C -2.998 173.219 175.900 0.529 0.000 1.160 145 Y CA -2.333 56.048 58.100 0.468 0.000 1.056 145 Y CB 2.171 40.800 38.460 0.282 0.000 1.330 145 Y HN 0.463 nan 8.280 nan 0.000 0.447 146 P HA 0.130 nan 4.420 nan 0.000 0.286 146 P C 0.108 177.361 177.300 -0.079 0.000 1.293 146 P CA -0.206 62.450 63.100 -0.740 0.000 0.770 146 P CB 0.880 32.258 31.700 -0.536 0.000 1.206 147 K N -0.101 120.038 120.400 -0.434 0.000 2.288 147 K HA -0.054 4.266 4.320 0.000 0.000 0.201 147 K C -0.358 176.262 176.600 0.034 0.000 1.048 147 K CA 0.934 56.948 56.287 -0.454 0.000 0.956 147 K CB -0.327 31.462 32.500 -1.185 0.000 0.746 147 K HN 0.366 nan 8.250 nan 0.000 0.461 148 D N 1.695 122.072 120.400 -0.038 0.000 2.417 148 D HA 0.110 4.750 4.640 0.000 0.000 0.250 148 D C -0.120 176.232 176.300 0.086 0.000 1.166 148 D CA 0.474 54.464 54.000 -0.017 0.000 0.881 148 D CB 1.156 41.900 40.800 -0.092 0.000 1.164 148 D HN 0.248 nan 8.370 nan 0.000 0.467 149 I N 1.445 122.053 120.570 0.064 0.000 2.908 149 I HA 0.188 4.358 4.170 0.000 0.000 0.300 149 I C -1.753 174.395 176.117 0.052 0.000 1.385 149 I CA -0.714 60.600 61.300 0.024 0.000 1.004 149 I CB 2.324 40.193 38.000 -0.220 0.000 1.309 149 I HN 0.143 nan 8.210 nan 0.000 0.449 150 N N 4.554 123.264 118.700 0.016 0.000 2.249 150 N HA 0.570 5.310 4.740 0.000 0.000 0.296 150 N C -1.609 173.903 175.510 0.003 0.000 1.051 150 N CA -0.321 52.754 53.050 0.040 0.000 0.815 150 N CB 2.968 41.471 38.487 0.027 0.000 1.487 150 N HN 0.213 nan 8.380 nan 0.000 0.475 151 V N 2.104 122.034 119.914 0.028 0.000 2.495 151 V HA 0.426 4.546 4.120 0.000 0.000 0.298 151 V C -0.060 176.022 176.094 -0.021 0.000 1.031 151 V CA -0.620 61.655 62.300 -0.042 0.000 0.871 151 V CB 2.107 33.903 31.823 -0.046 0.000 0.988 151 V HN 0.443 nan 8.190 nan 0.000 0.432 152 K N 3.062 123.404 120.400 -0.097 0.000 2.324 152 K HA 0.487 4.807 4.320 0.000 0.000 0.253 152 K C -1.767 174.759 176.600 -0.124 0.000 0.932 152 K CA -0.584 55.684 56.287 -0.033 0.000 0.799 152 K CB 2.005 34.490 32.500 -0.025 0.000 1.154 152 K HN 0.608 nan 8.250 nan 0.000 0.425 153 W N 2.684 123.987 121.300 0.004 0.000 2.478 153 W HA 0.375 5.035 4.660 0.000 0.000 0.318 153 W C -0.229 176.277 176.519 -0.021 0.000 1.062 153 W CA -0.504 56.843 57.345 0.005 0.000 1.210 153 W CB 1.405 30.878 29.460 0.022 0.000 1.325 153 W HN 0.205 nan 8.180 nan 0.000 0.496 154 K N 4.081 124.596 120.400 0.192 0.000 2.345 154 K HA 0.589 4.909 4.320 0.000 0.000 0.255 154 K C -0.900 175.701 176.600 0.001 0.000 0.934 154 K CA -0.758 55.567 56.287 0.062 0.000 0.801 154 K CB 2.053 34.546 32.500 -0.011 0.000 1.137 154 K HN 0.340 nan 8.250 nan 0.000 0.424 155 I N 2.912 123.410 120.570 -0.120 0.000 2.355 155 I HA 0.098 4.268 4.170 0.000 0.000 0.288 155 I C -0.425 175.485 176.117 -0.346 0.000 0.999 155 I CA -0.412 60.670 61.300 -0.364 0.000 1.163 155 I CB 1.428 39.166 38.000 -0.436 0.000 1.316 155 I HN 0.678 nan 8.210 nan 0.000 0.454 156 D N 5.555 125.751 120.400 -0.341 0.000 2.737 156 D HA -0.210 4.430 4.640 0.000 0.000 0.233 156 D C 1.182 177.408 176.300 -0.122 0.000 1.155 156 D CA 1.696 55.584 54.000 -0.187 0.000 0.667 156 D CB -0.794 39.954 40.800 -0.086 0.000 1.060 156 D HN 1.139 nan 8.370 nan 0.000 0.427 157 G N -1.151 107.579 108.800 -0.117 0.000 2.205 157 G HA2 -0.303 3.657 3.960 0.000 0.000 0.261 157 G HA3 -0.303 3.657 3.960 0.000 0.000 0.261 157 G C 0.333 175.196 174.900 -0.063 0.000 0.980 157 G CA 0.704 45.759 45.100 -0.074 0.000 0.632 157 G HN 0.915 nan 8.290 nan 0.000 0.533 158 S N 0.155 115.805 115.700 -0.084 0.000 2.480 158 S HA 0.538 5.008 4.470 0.000 0.000 0.286 158 S C 0.217 174.791 174.600 -0.043 0.000 1.180 158 S CA 0.190 58.351 58.200 -0.065 0.000 1.075 158 S CB 1.347 64.495 63.200 -0.087 0.000 0.996 158 S HN 0.532 nan 8.310 nan 0.000 0.487 159 E N 2.363 122.555 120.200 -0.014 0.000 2.392 159 E HA 0.254 4.604 4.350 0.000 0.000 0.264 159 E C -0.311 176.303 176.600 0.022 0.000 1.024 159 E CA -0.264 56.148 56.400 0.019 0.000 0.903 159 E CB 0.512 30.226 29.700 0.022 0.000 0.963 159 E HN 0.489 nan 8.360 nan 0.000 0.432 160 R N 2.858 123.396 120.500 0.063 0.000 2.502 160 R HA 0.178 4.518 4.340 0.000 0.000 0.300 160 R C -0.498 175.844 176.300 0.070 0.000 0.984 160 R CA -0.095 56.032 56.100 0.045 0.000 0.882 160 R CB 1.091 31.408 30.300 0.028 0.000 1.180 160 R HN 0.670 nan 8.270 nan 0.000 0.444 161 Q N 1.428 121.253 119.800 0.042 0.000 2.431 161 Q HA 0.195 4.535 4.340 0.000 0.000 0.244 161 Q C 0.011 176.023 176.000 0.020 0.000 0.880 161 Q CA 0.051 55.884 55.803 0.050 0.000 0.954 161 Q CB 0.362 29.131 28.738 0.051 0.000 1.105 161 Q HN 0.703 nan 8.270 nan 0.000 0.558 162 N N 0.020 118.722 118.700 0.003 0.000 2.530 162 N HA 0.133 4.873 4.740 0.000 0.000 0.273 162 N C 0.687 176.172 175.510 -0.042 0.000 1.173 162 N CA 1.130 54.174 53.050 -0.010 0.000 0.967 162 N CB 1.291 39.775 38.487 -0.005 0.000 1.109 162 N HN 0.280 nan 8.380 nan 0.000 0.453 163 G N 0.084 108.854 108.800 -0.050 0.000 2.176 163 G HA2 -0.247 3.713 3.960 0.000 0.000 0.253 163 G HA3 -0.247 3.713 3.960 0.000 0.000 0.253 163 G C -0.252 174.567 174.900 -0.136 0.000 0.979 163 G CA 0.276 45.324 45.100 -0.087 0.000 0.641 163 G HN 0.614 nan 8.290 nan 0.000 0.530 164 V N 1.202 121.051 119.914 -0.108 0.000 2.546 164 V HA 0.703 4.823 4.120 0.000 0.000 0.284 164 V C 0.205 176.271 176.094 -0.047 0.000 1.050 164 V CA -0.262 61.969 62.300 -0.114 0.000 0.981 164 V CB 1.626 33.438 31.823 -0.018 0.000 0.990 164 V HN 0.521 nan 8.190 nan 0.000 0.474 165 L N 5.795 126.984 121.223 -0.057 0.000 2.406 165 L HA 0.645 4.985 4.340 0.000 0.000 0.272 165 L C -0.689 176.138 176.870 -0.072 0.000 0.980 165 L CA -0.137 54.679 54.840 -0.041 0.000 0.831 165 L CB 1.817 43.844 42.059 -0.053 0.000 1.253 165 L HN 0.562 nan 8.230 nan 0.000 0.406 166 N N 2.579 121.202 118.700 -0.128 0.000 2.361 166 N HA 0.669 5.409 4.740 0.000 0.000 0.302 166 N C -1.278 173.857 175.510 -0.624 0.000 1.074 166 N CA -0.432 52.370 53.050 -0.413 0.000 0.850 166 N CB 2.156 40.330 38.487 -0.521 0.000 1.228 166 N HN 0.557 nan 8.380 nan 0.000 0.491 167 S N 0.761 116.015 115.700 -0.744 0.000 2.546 167 S HA 0.693 5.163 4.470 0.000 0.000 0.274 167 S C -1.865 172.449 174.600 -0.476 0.000 1.121 167 S CA -0.712 57.224 58.200 -0.441 0.000 0.887 167 S CB 0.814 63.956 63.200 -0.097 0.000 1.094 167 S HN 0.419 nan 8.310 nan 0.000 0.474 168 W N 2.957 124.341 121.300 0.141 0.000 2.785 168 W HA 0.323 4.982 4.660 -0.001 0.000 0.333 168 W C 0.196 176.794 176.519 0.132 0.000 1.062 168 W CA -0.807 56.635 57.345 0.161 0.000 1.233 168 W CB 1.505 31.062 29.460 0.162 0.000 1.413 168 W HN 0.791 nan 8.180 nan 0.000 0.489 169 T N -1.145 113.595 114.554 0.309 0.000 2.828 169 T HA 0.161 4.511 4.350 0.000 0.000 0.290 169 T C 0.159 175.000 174.700 0.235 0.000 1.019 169 T CA -0.512 61.708 62.100 0.199 0.000 1.031 169 T CB 1.516 70.441 68.868 0.095 0.000 1.001 169 T HN 0.194 nan 8.240 nan 0.000 0.531 170 D N 0.597 121.088 120.400 0.152 0.000 2.377 170 D HA 0.083 4.723 4.640 0.000 0.000 0.245 170 D C 0.482 176.783 176.300 0.002 0.000 1.196 170 D CA -0.229 53.856 54.000 0.142 0.000 0.962 170 D CB 0.556 41.410 40.800 0.091 0.000 1.127 170 D HN 0.691 nan 8.370 nan 0.000 0.471 171 Q N 0.905 120.643 119.800 -0.104 0.000 2.304 171 Q HA -0.095 4.245 4.340 0.000 0.000 0.301 171 Q C -0.183 175.636 176.000 -0.302 0.000 1.063 171 Q CA 0.378 55.854 55.803 -0.546 0.000 0.947 171 Q CB 0.542 29.043 28.738 -0.396 0.000 1.201 171 Q HN 0.318 nan 8.270 nan 0.000 0.389 172 D N 1.716 121.911 120.400 -0.342 0.000 2.390 172 D HA -0.030 4.610 4.640 0.000 0.000 0.249 172 D C 0.672 176.889 176.300 -0.137 0.000 1.144 172 D CA 0.396 54.283 54.000 -0.188 0.000 0.880 172 D CB 1.034 41.731 40.800 -0.173 0.000 1.182 172 D HN 0.742 nan 8.370 nan 0.000 0.451 173 S N 3.810 119.457 115.700 -0.088 0.000 2.402 173 S HA -0.149 4.322 4.470 0.000 0.000 0.229 173 S C 1.443 176.009 174.600 -0.058 0.000 1.021 173 S CA 0.764 58.928 58.200 -0.061 0.000 0.974 173 S CB 0.100 63.276 63.200 -0.040 0.000 0.800 173 S HN 0.521 nan 8.310 nan 0.000 0.484 174 K N 1.080 121.442 120.400 -0.062 0.000 2.166 174 K HA 0.040 4.360 4.320 0.000 0.000 0.201 174 K C 0.974 177.538 176.600 -0.060 0.000 1.052 174 K CA 1.252 57.508 56.287 -0.052 0.000 0.969 174 K CB -0.021 32.452 32.500 -0.045 0.000 0.761 174 K HN 0.613 nan 8.250 nan 0.000 0.459 175 D N -1.568 118.785 120.400 -0.078 0.000 2.527 175 D HA 0.075 4.715 4.640 0.000 0.000 0.224 175 D C -0.181 176.052 176.300 -0.111 0.000 1.217 175 D CA -0.137 53.814 54.000 -0.081 0.000 0.819 175 D CB 0.590 41.352 40.800 -0.063 0.000 1.061 175 D HN -0.142 nan 8.370 nan 0.000 0.515 176 S N -0.632 114.985 115.700 -0.138 0.000 3.476 176 S HA -0.189 4.281 4.470 0.000 0.000 0.309 176 S C 0.646 175.120 174.600 -0.211 0.000 1.222 176 S CA 1.159 59.252 58.200 -0.178 0.000 0.922 176 S CB -2.525 60.586 63.200 -0.149 0.000 1.023 176 S HN 0.860 nan 8.310 nan 0.000 0.591 177 T N -1.376 113.049 114.554 -0.214 0.000 2.849 177 T HA 0.732 5.082 4.350 0.000 0.000 0.276 177 T C -0.262 174.144 174.700 -0.491 0.000 0.971 177 T CA -0.546 61.453 62.100 -0.168 0.000 0.949 177 T CB 0.879 69.697 68.868 -0.083 0.000 1.093 177 T HN 0.175 nan 8.240 nan 0.000 0.545 178 Y N -0.918 119.165 120.300 -0.360 0.000 2.562 178 Y HA 0.665 5.215 4.550 0.000 0.000 0.343 178 Y C 0.425 175.807 175.900 -0.864 0.000 1.025 178 Y CA -0.835 56.934 58.100 -0.551 0.000 1.082 178 Y CB 2.684 40.790 38.460 -0.591 0.000 1.264 178 Y HN 0.786 nan 8.280 nan 0.000 0.478 179 S N 2.336 117.895 115.700 -0.235 0.000 2.595 179 S HA 0.729 5.199 4.470 0.000 0.000 0.281 179 S C -1.404 173.369 174.600 0.288 0.000 1.117 179 S CA -0.911 57.294 58.200 0.007 0.000 0.873 179 S CB 2.080 65.294 63.200 0.022 0.000 1.108 179 S HN 0.651 nan 8.310 nan 0.000 0.477 180 M N 1.832 121.667 119.600 0.392 0.000 2.433 180 M HA 0.580 5.060 4.480 0.000 0.000 0.290 180 M C -1.610 174.798 176.300 0.181 0.000 1.173 180 M CA -0.294 55.137 55.300 0.218 0.000 0.905 180 M CB 2.087 34.852 32.600 0.276 0.000 1.692 180 M HN 0.617 nan 8.290 nan 0.000 0.462 181 S N 2.008 117.728 115.700 0.033 0.000 2.473 181 S HA 0.715 5.185 4.470 0.000 0.000 0.307 181 S C -1.394 173.167 174.600 -0.064 0.000 1.094 181 S CA -0.426 57.842 58.200 0.113 0.000 1.070 181 S CB 1.645 64.968 63.200 0.205 0.000 1.019 181 S HN 0.712 nan 8.310 nan 0.000 0.480 182 S N 3.193 118.898 115.700 0.008 0.000 2.594 182 S HA 0.689 5.160 4.470 0.000 0.000 0.296 182 S C -1.127 173.599 174.600 0.211 0.000 1.124 182 S CA -0.379 57.889 58.200 0.113 0.000 1.011 182 S CB 1.289 64.635 63.200 0.244 0.000 1.016 182 S HN 0.713 nan 8.310 nan 0.000 0.485 183 T N 4.955 119.543 114.554 0.056 0.000 2.841 183 T HA 0.488 4.838 4.350 0.000 0.000 0.285 183 T C -1.206 173.310 174.700 -0.307 0.000 0.991 183 T CA -0.425 61.619 62.100 -0.094 0.000 0.966 183 T CB 1.175 69.974 68.868 -0.116 0.000 0.962 183 T HN 0.549 nan 8.240 nan 0.000 0.438 184 L N 3.876 124.734 121.223 -0.609 0.000 2.280 184 L HA 0.636 4.976 4.340 0.000 0.000 0.287 184 L C -0.396 176.223 176.870 -0.418 0.000 1.023 184 L CA 0.141 54.533 54.840 -0.746 0.000 0.819 184 L CB 1.105 42.303 42.059 -1.436 0.000 1.212 184 L HN 0.563 nan 8.230 nan 0.000 0.420 185 T N 6.629 121.020 114.554 -0.272 0.000 2.779 185 T HA 0.668 5.018 4.350 0.000 0.000 0.280 185 T C -0.255 174.372 174.700 -0.121 0.000 0.987 185 T CA -0.315 61.676 62.100 -0.182 0.000 0.966 185 T CB 0.773 69.559 68.868 -0.136 0.000 0.933 185 T HN 0.470 nan 8.240 nan 0.000 0.442 186 L N 1.899 123.065 121.223 -0.094 0.000 2.257 186 L HA 0.654 4.994 4.340 0.000 0.000 0.257 186 L C 0.862 177.726 176.870 -0.010 0.000 1.033 186 L CA -1.383 53.445 54.840 -0.019 0.000 0.835 186 L CB 1.972 44.068 42.059 0.062 0.000 1.398 186 L HN 0.620 nan 8.230 nan 0.000 0.429 187 T N -3.093 111.479 114.554 0.029 0.000 2.899 187 T HA 0.125 4.475 4.350 0.000 0.000 0.295 187 T C 0.838 175.583 174.700 0.075 0.000 1.033 187 T CA -0.496 61.624 62.100 0.033 0.000 1.084 187 T CB 1.533 70.424 68.868 0.038 0.000 0.979 187 T HN 0.720 nan 8.240 nan 0.000 0.532 188 K N 0.778 121.213 120.400 0.059 0.000 2.044 188 K HA -0.220 4.100 4.320 0.000 0.000 0.210 188 K C 1.447 178.142 176.600 0.157 0.000 1.049 188 K CA 2.137 58.491 56.287 0.111 0.000 0.927 188 K CB -0.325 32.216 32.500 0.068 0.000 0.713 188 K HN 0.660 nan 8.250 nan 0.000 0.443 189 D N 0.251 120.711 120.400 0.100 0.000 2.144 189 D HA -0.175 4.465 4.640 0.000 0.000 0.199 189 D C 1.839 178.200 176.300 0.103 0.000 0.984 189 D CA 1.294 55.344 54.000 0.082 0.000 0.834 189 D CB -0.091 40.740 40.800 0.052 0.000 0.955 189 D HN 0.398 nan 8.370 nan 0.000 0.465 190 E N -0.347 119.934 120.200 0.134 0.000 2.047 190 E HA -0.210 4.140 4.350 0.000 0.000 0.191 190 E C 2.087 178.855 176.600 0.279 0.000 0.987 190 E CA 0.758 57.266 56.400 0.179 0.000 0.799 190 E CB -0.514 29.284 29.700 0.164 0.000 0.752 190 E HN 0.317 nan 8.360 nan 0.000 0.449 191 Y N 1.561 121.955 120.300 0.157 0.000 2.151 191 Y HA -0.195 4.355 4.550 0.000 0.000 0.284 191 Y C 1.615 177.655 175.900 0.234 0.000 1.166 191 Y CA 2.320 60.543 58.100 0.204 0.000 1.163 191 Y CB -0.124 38.366 38.460 0.050 0.000 0.974 191 Y HN 0.160 nan 8.280 nan 0.000 0.511 192 E N -0.438 119.792 120.200 0.049 0.000 2.482 192 E HA -0.068 4.282 4.350 0.000 0.000 0.196 192 E C 1.789 178.336 176.600 -0.088 0.000 1.047 192 E CA 0.154 56.512 56.400 -0.070 0.000 0.869 192 E CB -0.008 29.709 29.700 0.028 0.000 0.836 192 E HN 0.517 nan 8.360 nan 0.000 0.520 193 R N 0.204 120.651 120.500 -0.088 0.000 2.310 193 R HA 0.093 4.433 4.340 0.000 0.000 0.202 193 R C 0.355 176.307 176.300 -0.580 0.000 0.933 193 R CA 0.400 56.332 56.100 -0.281 0.000 1.054 193 R CB 0.294 30.420 30.300 -0.290 0.000 0.985 193 R HN 0.169 nan 8.270 nan 0.000 0.489 194 H N -1.603 117.425 119.070 -0.071 0.000 2.865 194 H HA 0.146 4.702 4.556 0.000 0.000 0.372 194 H C 0.017 175.249 175.328 -0.161 0.000 1.173 194 H CA -0.717 55.244 56.048 -0.145 0.000 1.147 194 H CB 2.112 31.733 29.762 -0.235 0.000 1.805 194 H HN -0.155 nan 8.280 nan 0.000 0.553 195 N N 0.444 119.091 118.700 -0.088 0.000 2.511 195 N HA -0.094 4.646 4.740 0.000 0.000 0.190 195 N C 0.143 175.559 175.510 -0.157 0.000 1.037 195 N CA 0.474 53.476 53.050 -0.079 0.000 0.895 195 N CB 0.484 38.933 38.487 -0.063 0.000 1.149 195 N HN 0.462 nan 8.380 nan 0.000 0.437 196 S N -0.189 115.326 115.700 -0.309 0.000 2.442 196 S HA 0.425 4.895 4.470 0.000 0.000 0.297 196 S C -1.341 172.911 174.600 -0.580 0.000 1.131 196 S CA -0.609 57.393 58.200 -0.330 0.000 1.092 196 S CB 0.243 63.325 63.200 -0.196 0.000 0.998 196 S HN 0.181 nan 8.310 nan 0.000 0.478 197 Y N 1.987 122.051 120.300 -0.393 0.000 2.350 197 Y HA 0.532 5.082 4.550 -0.000 0.000 0.338 197 Y C 0.393 176.222 175.900 -0.117 0.000 0.961 197 Y CA -0.589 57.364 58.100 -0.244 0.000 1.100 197 Y CB 2.552 40.780 38.460 -0.386 0.000 1.179 197 Y HN 0.678 nan 8.280 nan 0.000 0.454 198 T N 2.806 117.442 114.554 0.137 0.000 2.921 198 T HA 0.438 4.789 4.350 0.000 0.000 0.297 198 T C -1.062 173.503 174.700 -0.225 0.000 1.013 198 T CA -0.733 61.352 62.100 -0.025 0.000 0.990 198 T CB 0.507 69.338 68.868 -0.062 0.000 1.023 198 T HN 0.763 nan 8.240 nan 0.000 0.447 199 c N 2.114 120.425 118.600 -0.482 0.000 2.379 199 c HA 0.831 5.401 4.570 0.000 0.000 0.323 199 c C -0.259 173.584 174.090 -0.411 0.000 1.262 199 c CA -0.783 55.064 56.329 -0.803 0.000 1.581 199 c CB 0.244 41.966 42.510 -1.313 0.000 2.221 199 c HN 0.960 nan 8.230 nan 0.000 0.497 200 E N 1.703 121.702 120.200 -0.336 0.000 2.191 200 E HA 0.637 4.987 4.350 0.000 0.000 0.263 200 E C -0.603 175.897 176.600 -0.167 0.000 0.881 200 E CA -0.239 56.046 56.400 -0.191 0.000 0.757 200 E CB 1.859 31.480 29.700 -0.130 0.000 1.147 200 E HN 1.023 nan 8.360 nan 0.000 0.414 201 A N 2.803 125.544 122.820 -0.133 0.000 2.303 201 A HA 0.519 4.839 4.320 0.000 0.000 0.320 201 A C -0.271 177.271 177.584 -0.069 0.000 1.192 201 A CA -0.676 51.292 52.037 -0.115 0.000 0.821 201 A CB 0.961 19.877 19.000 -0.140 0.000 1.188 201 A HN 0.544 nan 8.150 nan 0.000 0.492 202 T N 0.329 114.855 114.554 -0.047 0.000 2.779 202 T HA 0.652 5.002 4.350 0.000 0.000 0.280 202 T C -0.609 174.103 174.700 0.021 0.000 0.987 202 T CA -0.444 61.647 62.100 -0.015 0.000 0.966 202 T CB 0.767 69.623 68.868 -0.020 0.000 0.933 202 T HN 0.774 nan 8.240 nan 0.000 0.442 203 H N 2.431 121.446 119.070 -0.091 0.000 2.996 203 H HA 0.261 4.817 4.556 -0.000 0.000 0.368 203 H C 0.536 175.837 175.328 -0.044 0.000 1.185 203 H CA -0.806 55.185 56.048 -0.096 0.000 1.160 203 H CB 2.244 31.920 29.762 -0.144 0.000 1.820 203 H HN 0.740 nan 8.280 nan 0.000 0.547 204 K N 0.629 120.708 120.400 -0.535 0.000 2.442 204 K HA -0.097 4.223 4.320 0.000 0.000 0.198 204 K C 1.265 177.783 176.600 -0.137 0.000 1.044 204 K CA 1.981 58.098 56.287 -0.284 0.000 0.948 204 K CB -0.283 32.053 32.500 -0.274 0.000 0.762 204 K HN 0.495 nan 8.250 nan 0.000 0.472 205 T N -2.965 111.561 114.554 -0.047 0.000 3.072 205 T HA -0.011 4.339 4.350 0.000 0.000 0.266 205 T C 0.700 175.445 174.700 0.074 0.000 1.127 205 T CA 0.335 62.496 62.100 0.101 0.000 1.107 205 T CB -0.048 68.982 68.868 0.270 0.000 0.910 205 T HN 0.191 nan 8.240 nan 0.000 0.513 206 S N 0.204 115.935 115.700 0.053 0.000 2.536 206 S HA 0.449 4.919 4.470 0.000 0.000 0.271 206 S C 1.059 175.665 174.600 0.010 0.000 1.134 206 S CA -0.132 58.087 58.200 0.032 0.000 0.897 206 S CB 1.719 64.942 63.200 0.038 0.000 1.094 206 S HN 0.365 nan 8.310 nan 0.000 0.473 207 T N 0.882 115.438 114.554 0.004 0.000 2.915 207 T HA 0.070 4.421 4.350 0.000 0.000 0.269 207 T C 0.686 175.384 174.700 -0.004 0.000 1.071 207 T CA 0.677 62.775 62.100 -0.004 0.000 1.132 207 T CB -0.316 68.550 68.868 -0.004 0.000 0.878 207 T HN 0.416 nan 8.240 nan 0.000 0.479 208 S N 3.571 119.271 115.700 0.000 0.000 2.465 208 S HA 0.441 4.911 4.470 0.000 0.000 0.279 208 S C -2.444 172.152 174.600 -0.006 0.000 1.201 208 S CA -1.133 57.065 58.200 -0.004 0.000 1.053 208 S CB 0.868 64.067 63.200 -0.002 0.000 0.953 208 S HN 0.294 nan 8.310 nan 0.000 0.488 209 P HA 0.072 nan 4.420 nan 0.000 0.266 209 P C -0.544 176.739 177.300 -0.029 0.000 1.193 209 P CA 0.102 63.187 63.100 -0.025 0.000 0.770 209 P CB 0.286 31.965 31.700 -0.036 0.000 0.836 210 I N 2.282 122.830 120.570 -0.037 0.000 2.342 210 I HA 0.188 4.358 4.170 0.000 0.000 0.291 210 I C -0.071 176.006 176.117 -0.067 0.000 1.010 210 I CA -0.516 60.759 61.300 -0.042 0.000 1.308 210 I CB 0.950 38.926 38.000 -0.040 0.000 1.400 210 I HN -0.030 nan 8.210 nan 0.000 0.488 211 V N 7.181 127.059 119.914 -0.060 0.000 2.448 211 V HA 0.444 4.564 4.120 0.000 0.000 0.295 211 V C -0.074 175.979 176.094 -0.067 0.000 1.025 211 V CA -0.781 61.473 62.300 -0.076 0.000 0.859 211 V CB 1.827 33.614 31.823 -0.060 0.000 0.988 211 V HN 0.563 nan 8.190 nan 0.000 0.431 212 K N 2.607 122.952 120.400 -0.090 0.000 2.316 212 K HA 0.817 5.137 4.320 0.000 0.000 0.251 212 K C -0.885 175.696 176.600 -0.032 0.000 0.934 212 K CA -0.452 55.802 56.287 -0.056 0.000 0.802 212 K CB 2.318 34.778 32.500 -0.066 0.000 1.171 212 K HN 0.704 nan 8.250 nan 0.000 0.426 213 S N 1.304 117.023 115.700 0.031 0.000 2.579 213 S HA 0.754 5.224 4.470 0.000 0.000 0.272 213 S C -1.241 173.477 174.600 0.196 0.000 1.141 213 S CA -0.901 57.338 58.200 0.064 0.000 0.843 213 S CB 1.234 64.434 63.200 0.001 0.000 1.122 213 S HN 0.530 nan 8.310 nan 0.000 0.468 214 F N -0.522 119.491 119.950 0.106 0.000 2.645 214 F HA 0.714 5.241 4.527 -0.000 0.000 0.310 214 F C -1.274 174.622 175.800 0.161 0.000 1.102 214 F CA -0.958 57.106 58.000 0.106 0.000 0.952 214 F CB 1.020 40.079 39.000 0.098 0.000 1.326 214 F HN 0.331 nan 8.300 nan 0.000 0.456 215 N N 2.031 120.853 118.700 0.204 0.000 2.430 215 N HA 0.298 5.038 4.740 0.000 0.000 0.292 215 N C 0.715 176.432 175.510 0.345 0.000 1.051 215 N CA -0.638 52.483 53.050 0.118 0.000 0.917 215 N CB 2.208 40.744 38.487 0.083 0.000 1.164 215 N HN 0.889 nan 8.380 nan 0.000 0.484 216 R N 1.913 122.571 120.500 0.264 0.000 2.105 216 R HA -0.139 4.201 4.340 0.000 0.000 0.239 216 R C 0.071 176.502 176.300 0.217 0.000 1.135 216 R CA 1.556 57.852 56.100 0.327 0.000 0.967 216 R CB -0.044 30.276 30.300 0.033 0.000 0.861 216 R HN 0.564 nan 8.270 nan 0.000 0.442 217 N N 0.950 119.728 118.700 0.131 0.000 2.509 217 N HA 0.030 4.770 4.740 0.000 0.000 0.239 217 N C -1.064 174.505 175.510 0.098 0.000 1.215 217 N CA 0.155 53.260 53.050 0.091 0.000 0.882 217 N CB 0.234 38.751 38.487 0.050 0.000 1.189 217 N HN 0.363 nan 8.380 nan 0.000 0.490 218 E N 0.000 120.280 120.200 0.134 0.000 2.725 218 E HA 0.000 4.350 4.350 0.000 0.000 0.291 218 E CA 0.000 56.466 56.400 0.110 0.000 0.976 218 E CB 0.000 29.773 29.700 0.121 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440