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 2d03_1_L DATA FIRST_RESID 2 DATA SEQUENCE ELVMTQSPLS LPVSLGDQAS IScRSSQSLV HSSGNTYLHW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLTI SRVEAEDLGV YYcFQSSHVP DATA SEQUENCE LTFGAGTKLE LKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.599 176.600 -0.001 0.000 1.382 2 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 2 E CB 0.000 29.706 29.700 0.010 0.000 0.812 3 L N 2.359 123.585 121.223 0.006 0.000 2.288 3 L HA 0.386 4.726 4.340 -0.000 0.000 0.283 3 L C -1.244 175.640 176.870 0.024 0.000 1.072 3 L CA -0.599 54.249 54.840 0.014 0.000 0.862 3 L CB 0.620 42.697 42.059 0.030 0.000 1.245 3 L HN 0.235 nan 8.230 nan 0.000 0.432 4 V N 5.601 125.531 119.914 0.028 0.000 2.481 4 V HA 0.389 4.508 4.120 -0.000 0.000 0.286 4 V C 0.378 176.498 176.094 0.044 0.000 1.042 4 V CA -0.513 61.810 62.300 0.038 0.000 0.928 4 V CB 1.640 33.486 31.823 0.039 0.000 0.986 4 V HN 0.644 nan 8.190 nan 0.000 0.462 5 M N 3.631 123.262 119.600 0.052 0.000 2.101 5 M HA 0.361 4.841 4.480 -0.000 0.000 0.340 5 M C -0.261 176.087 176.300 0.080 0.000 1.057 5 M CA -0.072 55.261 55.300 0.055 0.000 0.984 5 M CB 1.173 33.794 32.600 0.036 0.000 1.560 5 M HN 0.563 nan 8.290 nan 0.000 0.435 6 T N 3.508 118.113 114.554 0.085 0.000 2.756 6 T HA 0.381 4.730 4.350 -0.000 0.000 0.290 6 T C -0.019 174.752 174.700 0.119 0.000 0.985 6 T CA -0.416 61.740 62.100 0.093 0.000 0.955 6 T CB 1.278 70.192 68.868 0.077 0.000 0.930 6 T HN 0.510 nan 8.240 nan 0.000 0.451 7 Q N 1.855 121.734 119.800 0.132 0.000 2.256 7 Q HA 0.615 4.955 4.340 -0.000 0.000 0.257 7 Q C -0.693 175.391 176.000 0.140 0.000 0.936 7 Q CA -0.468 55.438 55.803 0.172 0.000 0.903 7 Q CB 1.399 30.255 28.738 0.196 0.000 1.263 7 Q HN 0.625 nan 8.270 nan 0.000 0.440 8 S N 3.470 119.260 115.700 0.151 0.000 2.548 8 S HA 0.646 5.116 4.470 -0.000 0.000 0.276 8 S C -2.678 171.978 174.600 0.093 0.000 1.129 8 S CA -1.392 56.870 58.200 0.103 0.000 0.931 8 S CB 1.461 64.711 63.200 0.083 0.000 1.068 8 S HN 0.435 nan 8.310 nan 0.000 0.480 9 P HA 0.367 nan 4.420 nan 0.000 0.284 9 P C 0.639 177.969 177.300 0.051 0.000 1.292 9 P CA -0.686 62.443 63.100 0.048 0.000 0.800 9 P CB 0.857 32.575 31.700 0.029 0.000 1.188 10 L N -1.149 120.094 121.223 0.034 0.000 2.131 10 L HA 0.038 4.377 4.340 -0.000 0.000 0.206 10 L C 1.527 178.408 176.870 0.018 0.000 1.087 10 L CA 1.427 56.282 54.840 0.025 0.000 0.767 10 L CB -0.363 41.700 42.059 0.006 0.000 0.917 10 L HN 0.395 nan 8.230 nan 0.000 0.441 11 S N -0.295 115.414 115.700 0.015 0.000 2.538 11 S HA 0.575 5.045 4.470 -0.000 0.000 0.288 11 S C -1.251 173.369 174.600 0.033 0.000 1.108 11 S CA -0.582 57.631 58.200 0.022 0.000 0.971 11 S CB 1.775 64.971 63.200 -0.006 0.000 1.041 11 S HN 0.032 nan 8.310 nan 0.000 0.483 12 L N 6.177 127.431 121.223 0.052 0.000 2.485 12 L HA 0.652 4.991 4.340 -0.000 0.000 0.260 12 L C -2.929 173.982 176.870 0.068 0.000 0.998 12 L CA -1.712 53.155 54.840 0.044 0.000 0.883 12 L CB 1.504 43.574 42.059 0.018 0.000 1.196 12 L HN 0.368 nan 8.230 nan 0.000 0.443 13 P HA 0.459 nan 4.420 nan 0.000 0.281 13 P C -1.130 176.220 177.300 0.083 0.000 1.252 13 P CA -0.172 63.005 63.100 0.128 0.000 0.778 13 P CB 1.400 33.211 31.700 0.185 0.000 0.895 14 V N 0.052 120.008 119.914 0.070 0.000 3.159 14 V HA 0.706 4.826 4.120 -0.000 0.000 0.308 14 V C -0.544 175.563 176.094 0.023 0.000 1.190 14 V CA -0.848 61.471 62.300 0.032 0.000 1.037 14 V CB 2.166 33.993 31.823 0.007 0.000 1.060 14 V HN 0.269 nan 8.190 nan 0.000 0.437 15 S N 1.804 117.506 115.700 0.004 0.000 2.509 15 S HA 0.691 5.161 4.470 -0.000 0.000 0.297 15 S C -0.239 174.354 174.600 -0.013 0.000 1.118 15 S CA -0.634 57.562 58.200 -0.007 0.000 1.074 15 S CB 1.243 64.436 63.200 -0.012 0.000 1.038 15 S HN 0.724 nan 8.310 nan 0.000 0.498 16 L N 2.638 123.853 121.223 -0.014 0.000 2.540 16 L HA 0.237 4.577 4.340 -0.000 0.000 0.276 16 L C 1.536 178.392 176.870 -0.023 0.000 1.212 16 L CA 0.828 55.659 54.840 -0.016 0.000 0.893 16 L CB -0.247 41.806 42.059 -0.012 0.000 1.138 16 L HN 1.114 nan 8.230 nan 0.000 0.491 17 G N 1.632 110.412 108.800 -0.033 0.000 2.284 17 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 17 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 17 G C 0.216 175.087 174.900 -0.048 0.000 1.009 17 G CA -0.242 44.835 45.100 -0.039 0.000 0.625 17 G HN 0.588 nan 8.290 nan 0.000 0.501 18 D N 0.908 121.281 120.400 -0.045 0.000 2.369 18 D HA 0.352 4.992 4.640 -0.000 0.000 0.241 18 D C 0.572 176.827 176.300 -0.074 0.000 1.271 18 D CA 0.250 54.220 54.000 -0.049 0.000 0.942 18 D CB 0.457 41.234 40.800 -0.038 0.000 1.129 18 D HN 0.454 nan 8.370 nan 0.000 0.476 19 Q N -0.414 119.340 119.800 -0.075 0.000 2.222 19 Q HA 0.549 4.889 4.340 -0.000 0.000 0.252 19 Q C -1.568 174.369 176.000 -0.105 0.000 0.926 19 Q CA -0.753 54.989 55.803 -0.101 0.000 0.899 19 Q CB 1.525 30.210 28.738 -0.087 0.000 1.250 19 Q HN 0.484 nan 8.270 nan 0.000 0.441 20 A N 2.009 124.743 122.820 -0.144 0.000 2.414 20 A HA 0.622 4.941 4.320 -0.000 0.000 0.306 20 A C -1.291 176.188 177.584 -0.176 0.000 1.054 20 A CA -0.516 51.432 52.037 -0.149 0.000 0.724 20 A CB 2.095 20.989 19.000 -0.177 0.000 1.267 20 A HN 0.555 nan 8.150 nan 0.000 0.418 21 S N 1.932 117.545 115.700 -0.145 0.000 2.594 21 S HA 0.712 5.181 4.470 -0.000 0.000 0.296 21 S C -1.055 173.466 174.600 -0.132 0.000 1.124 21 S CA -0.456 57.656 58.200 -0.147 0.000 1.011 21 S CB 0.257 63.402 63.200 -0.092 0.000 1.016 21 S HN 0.555 nan 8.310 nan 0.000 0.485 22 I N 4.102 124.559 120.570 -0.188 0.000 2.433 22 I HA 0.447 4.616 4.170 -0.000 0.000 0.292 22 I C 0.184 176.317 176.117 0.026 0.000 1.001 22 I CA -0.601 60.635 61.300 -0.107 0.000 1.119 22 I CB 2.299 40.170 38.000 -0.215 0.000 1.289 22 I HN 0.736 nan 8.210 nan 0.000 0.438 23 S N 4.889 120.697 115.700 0.179 0.000 2.621 23 S HA 0.704 5.174 4.470 -0.000 0.000 0.302 23 S C -0.834 174.018 174.600 0.421 0.000 1.093 23 S CA -0.657 57.718 58.200 0.292 0.000 1.017 23 S CB 2.101 65.400 63.200 0.165 0.000 1.077 23 S HN 0.771 nan 8.310 nan 0.000 0.517 24 c N 2.315 121.175 118.600 0.432 0.000 2.642 24 c HA 0.738 5.308 4.570 -0.000 0.000 0.344 24 c C -1.030 173.225 174.090 0.275 0.000 1.110 24 c CA -0.378 56.133 56.329 0.303 0.000 1.298 24 c CB 0.455 43.049 42.510 0.140 0.000 1.827 24 c HN 1.087 nan 8.230 nan 0.000 0.467 25 R N 3.499 124.111 120.500 0.185 0.000 2.621 25 R HA 0.673 5.013 4.340 -0.000 0.000 0.292 25 R C -0.477 175.902 176.300 0.130 0.000 0.969 25 R CA -0.202 55.992 56.100 0.157 0.000 0.887 25 R CB 2.311 32.669 30.300 0.097 0.000 1.180 25 R HN 0.865 nan 8.270 nan 0.000 0.450 26 S N -0.071 115.717 115.700 0.146 0.000 2.593 26 S HA 0.157 4.627 4.470 -0.000 0.000 0.297 26 S C 0.961 175.606 174.600 0.076 0.000 1.112 26 S CA -0.758 57.505 58.200 0.106 0.000 1.043 26 S CB 1.840 65.117 63.200 0.128 0.000 1.054 26 S HN 0.656 nan 8.310 nan 0.000 0.516 27 S N 0.904 116.636 115.700 0.053 0.000 2.515 27 S HA 0.058 4.528 4.470 -0.000 0.000 0.231 27 S C 0.347 174.961 174.600 0.023 0.000 0.987 27 S CA 0.089 58.309 58.200 0.032 0.000 0.936 27 S CB -0.621 62.592 63.200 0.021 0.000 0.766 27 S HN 0.816 nan 8.310 nan 0.000 0.528 28 Q N 0.204 120.027 119.800 0.038 0.000 2.462 28 Q HA 0.507 4.847 4.340 -0.000 0.000 0.285 28 Q C -1.137 174.915 176.000 0.086 0.000 1.035 28 Q CA -0.638 55.179 55.803 0.024 0.000 0.799 28 Q CB 1.741 30.453 28.738 -0.044 0.000 1.452 28 Q HN 0.132 nan 8.270 nan 0.000 0.404 29 S N 0.573 116.322 115.700 0.082 0.000 2.549 29 S HA 0.124 4.594 4.470 -0.000 0.000 0.286 29 S C 0.447 175.188 174.600 0.236 0.000 1.314 29 S CA -0.134 58.145 58.200 0.132 0.000 1.062 29 S CB 0.145 63.397 63.200 0.086 0.000 0.865 29 S HN 0.537 nan 8.310 nan 0.000 0.498 30 L N 5.098 126.456 121.223 0.225 0.000 2.685 30 L HA 0.246 4.585 4.340 -0.000 0.000 0.233 30 L C -0.323 176.570 176.870 0.038 0.000 1.173 30 L CA -0.300 54.610 54.840 0.117 0.000 0.961 30 L CB 0.116 42.166 42.059 -0.016 0.000 1.217 30 L HN 0.397 nan 8.230 nan 0.000 0.478 31 V N 0.575 120.547 119.914 0.097 0.000 2.455 31 V HA 0.060 4.180 4.120 -0.000 0.000 0.273 31 V C 0.511 176.630 176.094 0.042 0.000 1.045 31 V CA -0.376 61.942 62.300 0.029 0.000 0.976 31 V CB 0.546 32.392 31.823 0.038 0.000 0.993 31 V HN 0.251 nan 8.190 nan 0.000 0.475 32 H N 3.954 122.931 119.070 -0.155 0.000 2.505 32 H HA 0.134 4.690 4.556 -0.000 0.000 0.355 32 H C 1.430 176.745 175.328 -0.021 0.000 1.179 32 H CA 0.240 56.232 56.048 -0.093 0.000 1.343 32 H CB 1.803 31.478 29.762 -0.144 0.000 1.501 32 H HN 0.728 nan 8.280 nan 0.000 0.569 33 S N 1.725 117.102 115.700 -0.539 0.000 2.440 33 S HA -0.222 4.247 4.470 -0.000 0.000 0.240 33 S C 1.886 176.461 174.600 -0.042 0.000 1.014 33 S CA 1.283 59.322 58.200 -0.268 0.000 0.980 33 S CB -0.478 62.534 63.200 -0.313 0.000 0.775 33 S HN 0.628 nan 8.310 nan 0.000 0.499 34 S N 0.392 116.225 115.700 0.222 0.000 2.561 34 S HA 0.426 4.896 4.470 -0.000 0.000 0.225 34 S C 1.699 176.362 174.600 0.106 0.000 0.977 34 S CA 0.505 58.846 58.200 0.236 0.000 0.926 34 S CB -0.520 62.902 63.200 0.369 0.000 0.769 34 S HN 1.360 nan 8.310 nan 0.000 0.533 35 G N 1.159 109.993 108.800 0.056 0.000 2.213 35 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.236 35 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.236 35 G C -0.069 174.793 174.900 -0.062 0.000 0.991 35 G CA -0.071 45.029 45.100 0.000 0.000 0.629 35 G HN 0.523 nan 8.290 nan 0.000 0.517 36 N N 0.556 119.162 118.700 -0.156 0.000 2.493 36 N HA 0.527 5.267 4.740 -0.000 0.000 0.275 36 N C -0.548 174.640 175.510 -0.536 0.000 1.186 36 N CA 0.413 53.243 53.050 -0.367 0.000 0.978 36 N CB 1.060 39.194 38.487 -0.588 0.000 1.184 36 N HN 0.091 nan 8.380 nan 0.000 0.487 37 T N 2.077 116.359 114.554 -0.453 0.000 2.893 37 T HA 0.234 4.584 4.350 -0.000 0.000 0.324 37 T C -0.483 173.960 174.700 -0.429 0.000 1.082 37 T CA -0.350 61.539 62.100 -0.351 0.000 0.983 37 T CB -0.261 68.554 68.868 -0.089 0.000 1.005 37 T HN 0.231 nan 8.240 nan 0.000 0.475 38 Y N 3.727 123.874 120.300 -0.256 0.000 2.735 38 Y HA 0.341 4.890 4.550 -0.000 0.000 0.354 38 Y C 0.267 175.655 175.900 -0.853 0.000 1.288 38 Y CA -1.216 56.640 58.100 -0.407 0.000 1.836 38 Y CB -0.113 38.204 38.460 -0.239 0.000 1.920 38 Y HN 0.355 nan 8.280 nan 0.000 0.438 39 L N 4.168 124.862 121.223 -0.882 0.000 2.333 39 L HA 0.516 4.855 4.340 -0.000 0.000 0.280 39 L C -1.023 175.257 176.870 -0.984 0.000 1.004 39 L CA -0.265 53.965 54.840 -1.017 0.000 0.820 39 L CB 0.810 42.096 42.059 -1.289 0.000 1.247 39 L HN 0.425 nan 8.230 nan 0.000 0.416 40 H N 3.001 121.905 119.070 -0.277 0.000 2.855 40 H HA 0.422 4.978 4.556 -0.000 0.000 0.363 40 H C -1.591 173.613 175.328 -0.207 0.000 1.185 40 H CA -0.477 55.512 56.048 -0.097 0.000 1.174 40 H CB 1.561 31.386 29.762 0.105 0.000 1.857 40 H HN 0.609 nan 8.280 nan 0.000 0.565 41 W N 0.643 122.018 121.300 0.125 0.000 2.785 41 W HA 0.461 5.121 4.660 -0.000 0.000 0.333 41 W C -1.112 175.380 176.519 -0.046 0.000 1.062 41 W CA -0.496 56.946 57.345 0.161 0.000 1.233 41 W CB 1.305 30.864 29.460 0.164 0.000 1.413 41 W HN 0.371 nan 8.180 nan 0.000 0.489 42 Y N 2.644 123.242 120.300 0.496 0.000 2.536 42 Y HA 0.660 5.210 4.550 -0.000 0.000 0.347 42 Y C -0.616 175.413 175.900 0.216 0.000 1.000 42 Y CA -1.384 56.891 58.100 0.292 0.000 1.051 42 Y CB 1.968 40.581 38.460 0.254 0.000 1.259 42 Y HN 0.195 nan 8.280 nan 0.000 0.468 43 L N 2.925 124.237 121.223 0.149 0.000 2.356 43 L HA 0.563 4.902 4.340 -0.000 0.000 0.277 43 L C -1.182 175.667 176.870 -0.035 0.000 0.996 43 L CA -0.484 54.234 54.840 -0.203 0.000 0.822 43 L CB 1.884 43.686 42.059 -0.428 0.000 1.256 43 L HN 0.728 nan 8.230 nan 0.000 0.413 44 Q N 4.033 123.821 119.800 -0.021 0.000 2.340 44 Q HA 0.526 4.866 4.340 -0.000 0.000 0.268 44 Q C -1.388 174.613 176.000 0.002 0.000 1.031 44 Q CA -0.745 55.084 55.803 0.044 0.000 0.804 44 Q CB 1.672 30.505 28.738 0.159 0.000 1.286 44 Q HN 0.720 nan 8.270 nan 0.000 0.448 45 K N 3.569 123.971 120.400 0.003 0.000 2.166 45 K HA 0.524 4.844 4.320 -0.000 0.000 0.245 45 K C -2.546 174.065 176.600 0.019 0.000 0.967 45 K CA -2.097 54.196 56.287 0.009 0.000 0.863 45 K CB 1.235 33.740 32.500 0.008 0.000 1.107 45 K HN 0.449 nan 8.250 nan 0.000 0.436 46 P HA -0.065 nan 4.420 nan 0.000 0.264 46 P C 0.434 177.742 177.300 0.014 0.000 1.183 46 P CA 0.973 64.088 63.100 0.025 0.000 0.763 46 P CB 0.362 32.080 31.700 0.030 0.000 0.807 47 G N 1.529 110.335 108.800 0.009 0.000 2.168 47 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.263 47 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.263 47 G C 0.004 174.900 174.900 -0.006 0.000 0.977 47 G CA -0.017 45.083 45.100 0.001 0.000 0.659 47 G HN 0.594 nan 8.290 nan 0.000 0.533 48 Q N -0.189 119.606 119.800 -0.007 0.000 2.399 48 Q HA 0.640 4.980 4.340 -0.000 0.000 0.276 48 Q C 0.279 176.261 176.000 -0.029 0.000 1.098 48 Q CA -0.246 55.550 55.803 -0.013 0.000 0.827 48 Q CB 1.904 30.641 28.738 -0.002 0.000 1.386 48 Q HN 0.514 nan 8.270 nan 0.000 0.443 49 S N 0.273 115.951 115.700 -0.038 0.000 2.632 49 S HA 0.494 4.964 4.470 -0.000 0.000 0.267 49 S C -2.464 172.106 174.600 -0.049 0.000 1.276 49 S CA -1.237 56.922 58.200 -0.069 0.000 0.998 49 S CB 0.449 63.605 63.200 -0.073 0.000 0.953 49 S HN 0.260 nan 8.310 nan 0.000 0.547 50 P HA 0.252 nan 4.420 nan 0.000 0.268 50 P C -0.822 176.545 177.300 0.112 0.000 1.205 50 P CA -0.178 62.917 63.100 -0.008 0.000 0.771 50 P CB 0.324 31.910 31.700 -0.190 0.000 0.858 51 K N 2.091 122.601 120.400 0.183 0.000 2.292 51 K HA 0.392 4.712 4.320 -0.000 0.000 0.257 51 K C -0.675 175.992 176.600 0.111 0.000 0.940 51 K CA -1.110 55.263 56.287 0.143 0.000 0.811 51 K CB 1.508 34.047 32.500 0.065 0.000 1.120 51 K HN 0.280 nan 8.250 nan 0.000 0.428 52 L N 4.364 125.537 121.223 -0.083 0.000 2.455 52 L HA 0.076 4.416 4.340 -0.000 0.000 0.272 52 L C 0.140 176.894 176.870 -0.193 0.000 1.174 52 L CA 0.692 55.228 54.840 -0.507 0.000 0.869 52 L CB 0.189 41.786 42.059 -0.771 0.000 1.130 52 L HN 0.756 nan 8.230 nan 0.000 0.474 53 L N 5.009 126.136 121.223 -0.160 0.000 2.586 53 L HA 0.335 4.675 4.340 -0.000 0.000 0.204 53 L C -0.205 176.722 176.870 0.094 0.000 1.053 53 L CA -0.092 54.728 54.840 -0.033 0.000 0.856 53 L CB 0.199 42.175 42.059 -0.137 0.000 1.192 53 L HN 0.413 nan 8.230 nan 0.000 0.484 54 I N 0.198 120.851 120.570 0.138 0.000 2.533 54 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 54 I C -1.141 175.125 176.117 0.249 0.000 1.056 54 I CA -0.669 60.747 61.300 0.193 0.000 1.057 54 I CB 1.667 39.848 38.000 0.302 0.000 1.240 54 I HN 0.020 nan 8.210 nan 0.000 0.423 55 Y N 3.158 123.583 120.300 0.208 0.000 2.485 55 Y HA 0.596 5.146 4.550 -0.000 0.000 0.345 55 Y C 0.178 176.255 175.900 0.294 0.000 0.998 55 Y CA -1.550 56.748 58.100 0.330 0.000 1.059 55 Y CB 1.332 39.879 38.460 0.144 0.000 1.234 55 Y HN 0.569 nan 8.280 nan 0.000 0.461 56 K N 3.475 124.142 120.400 0.446 0.000 3.653 56 K HA -0.222 4.098 4.320 -0.000 0.000 0.275 56 K C 0.363 176.973 176.600 0.017 0.000 0.962 56 K CA 0.809 57.191 56.287 0.158 0.000 0.773 56 K CB -1.415 31.254 32.500 0.282 0.000 1.463 56 K HN 0.951 nan 8.250 nan 0.000 0.450 57 V N -2.480 117.420 119.914 -0.024 0.000 0.532 57 V HA -0.471 3.649 4.120 -0.000 0.000 0.092 57 V C 1.133 177.323 176.094 0.159 0.000 2.164 57 V CA 2.708 65.062 62.300 0.091 0.000 3.538 57 V CB -1.362 30.556 31.823 0.158 0.000 0.829 57 V HN 0.949 nan 8.190 nan 0.000 0.866 58 S N -1.519 114.213 115.700 0.054 0.000 2.960 58 S HA 0.288 4.758 4.470 -0.000 0.000 0.256 58 S C -0.069 174.488 174.600 -0.073 0.000 1.017 58 S CA -0.137 58.082 58.200 0.031 0.000 1.144 58 S CB 0.084 63.311 63.200 0.045 0.000 1.109 58 S HN 0.661 nan 8.310 nan 0.000 0.638 59 N N 2.814 121.360 118.700 -0.256 0.000 2.414 59 N HA 0.263 5.003 4.740 -0.000 0.000 0.256 59 N C -0.530 174.780 175.510 -0.334 0.000 1.029 59 N CA -0.223 52.553 53.050 -0.458 0.000 0.948 59 N CB 1.005 38.817 38.487 -1.124 0.000 1.102 59 N HN 0.347 nan 8.380 nan 0.000 0.496 60 R N 1.399 121.850 120.500 -0.082 0.000 2.537 60 R HA 0.102 4.442 4.340 -0.000 0.000 0.280 60 R C 0.159 176.571 176.300 0.187 0.000 1.058 60 R CA -0.110 56.027 56.100 0.061 0.000 1.057 60 R CB 0.453 30.797 30.300 0.073 0.000 0.973 60 R HN 0.409 nan 8.270 nan 0.000 0.438 61 F N 1.048 121.068 119.950 0.117 0.000 2.378 61 F HA 0.118 4.645 4.527 -0.000 0.000 0.319 61 F C 0.247 176.111 175.800 0.106 0.000 1.155 61 F CA -0.458 57.663 58.000 0.203 0.000 1.157 61 F CB 0.959 40.048 39.000 0.148 0.000 1.252 61 F HN 0.425 nan 8.300 nan 0.000 0.550 62 S N 2.081 117.167 115.700 -1.022 0.000 2.593 62 S HA 0.327 4.797 4.470 -0.000 0.000 0.300 62 S C 0.897 175.269 174.600 -0.380 0.000 1.267 62 S CA 0.620 58.401 58.200 -0.698 0.000 1.065 62 S CB -0.261 62.405 63.200 -0.890 0.000 0.807 62 S HN 1.446 nan 8.310 nan 0.000 0.499 63 G N 1.600 110.298 108.800 -0.169 0.000 2.153 63 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.252 63 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.252 63 G C 0.001 174.899 174.900 -0.002 0.000 0.994 63 G CA 0.044 45.104 45.100 -0.067 0.000 0.698 63 G HN 0.776 nan 8.290 nan 0.000 0.521 64 V N 3.010 122.934 119.914 0.015 0.000 2.350 64 V HA 0.425 4.544 4.120 -0.000 0.000 0.276 64 V C -1.059 175.110 176.094 0.124 0.000 1.028 64 V CA -1.543 60.792 62.300 0.058 0.000 0.860 64 V CB 1.422 33.269 31.823 0.040 0.000 0.990 64 V HN 0.275 nan 8.190 nan 0.000 0.453 65 P HA 0.029 nan 4.420 nan 0.000 0.265 65 P C 0.207 177.641 177.300 0.222 0.000 1.187 65 P CA 0.011 63.229 63.100 0.196 0.000 0.766 65 P CB 0.848 32.677 31.700 0.215 0.000 0.820 66 D N 2.570 123.041 120.400 0.118 0.000 2.389 66 D HA -0.153 4.487 4.640 -0.000 0.000 0.221 66 D C 1.802 178.134 176.300 0.052 0.000 0.974 66 D CA 0.874 54.925 54.000 0.085 0.000 0.923 66 D CB -0.073 40.752 40.800 0.043 0.000 0.892 66 D HN 0.603 nan 8.370 nan 0.000 0.518 67 R N 0.055 120.565 120.500 0.017 0.000 2.189 67 R HA -0.046 4.294 4.340 -0.000 0.000 0.223 67 R C 0.482 176.648 176.300 -0.222 0.000 1.092 67 R CA 0.393 56.413 56.100 -0.134 0.000 0.989 67 R CB -0.448 29.715 30.300 -0.227 0.000 0.876 67 R HN -0.016 nan 8.270 nan 0.000 0.457 68 F N 2.035 121.976 119.950 -0.015 0.000 2.396 68 F HA 0.292 4.819 4.527 -0.000 0.000 0.343 68 F C 0.422 176.198 175.800 -0.040 0.000 1.104 68 F CA -0.192 57.787 58.000 -0.034 0.000 1.161 68 F CB 1.651 40.657 39.000 0.010 0.000 1.146 68 F HN 0.079 nan 8.300 nan 0.000 0.522 69 S N 1.285 117.046 115.700 0.102 0.000 2.533 69 S HA 0.844 5.314 4.470 -0.000 0.000 0.271 69 S C -0.771 173.829 174.600 -0.000 0.000 1.143 69 S CA -0.886 57.342 58.200 0.046 0.000 0.891 69 S CB 1.512 64.717 63.200 0.010 0.000 1.105 69 S HN 0.931 nan 8.310 nan 0.000 0.468 70 G N 0.676 109.500 108.800 0.040 0.000 2.448 70 G HA2 0.758 4.718 3.960 -0.000 0.000 0.324 70 G HA3 0.758 4.718 3.960 -0.000 0.000 0.324 70 G C -0.524 174.453 174.900 0.129 0.000 1.203 70 G CA -0.444 44.706 45.100 0.085 0.000 0.954 70 G HN 1.569 nan 8.290 nan 0.000 0.480 71 S N -0.528 115.282 115.700 0.183 0.000 2.705 71 S HA 0.966 5.435 4.470 -0.000 0.000 0.280 71 S C 0.019 174.751 174.600 0.221 0.000 1.174 71 S CA -0.009 58.283 58.200 0.154 0.000 0.823 71 S CB 1.625 64.866 63.200 0.068 0.000 1.162 71 S HN 2.600 nan 8.310 nan 0.000 0.487 72 G N -0.162 108.692 108.800 0.091 0.000 2.462 72 G HA2 0.456 4.416 3.960 -0.000 0.000 0.685 72 G HA3 0.456 4.416 3.960 -0.000 0.000 0.685 72 G C -0.537 174.262 174.900 -0.167 0.000 1.295 72 G CA 0.166 45.204 45.100 -0.104 0.000 0.941 72 G HN 2.424 nan 8.290 nan 0.000 0.554 73 S N -1.522 113.854 115.700 -0.539 0.000 2.595 73 S HA 0.896 5.366 4.470 -0.000 0.000 0.270 73 S C 1.269 175.619 174.600 -0.416 0.000 1.145 73 S CA 0.697 58.730 58.200 -0.279 0.000 0.825 73 S CB 1.190 64.337 63.200 -0.088 0.000 1.107 73 S HN 3.081 nan 8.310 nan 0.000 0.461 74 G N 1.732 110.491 108.800 -0.069 0.000 2.815 74 G HA2 -0.390 3.569 3.960 -0.000 0.000 0.326 74 G HA3 -0.390 3.569 3.960 -0.000 0.000 0.326 74 G C 0.952 175.869 174.900 0.028 0.000 1.191 74 G CA 1.957 47.050 45.100 -0.013 0.000 0.965 74 G HN 2.336 nan 8.290 nan 0.000 0.564 75 T N -2.216 112.260 114.554 -0.130 0.000 3.040 75 T HA 0.447 4.797 4.350 -0.000 0.000 0.266 75 T C -0.096 174.509 174.700 -0.159 0.000 1.005 75 T CA 0.928 63.024 62.100 -0.007 0.000 0.906 75 T CB 0.608 69.487 68.868 0.019 0.000 1.082 75 T HN 0.466 nan 8.240 nan 0.000 0.531 76 D N 1.019 121.064 120.400 -0.593 0.000 2.502 76 D HA 0.564 5.204 4.640 -0.000 0.000 0.249 76 D C -1.254 174.543 176.300 -0.838 0.000 1.092 76 D CA -0.269 53.458 54.000 -0.455 0.000 0.839 76 D CB 1.627 42.281 40.800 -0.243 0.000 1.264 76 D HN 0.231 nan 8.370 nan 0.000 0.511 77 F N 0.030 120.057 119.950 0.128 0.000 2.599 77 F HA 0.488 5.014 4.527 -0.000 0.000 0.311 77 F C 0.288 176.287 175.800 0.332 0.000 1.076 77 F CA -0.599 57.534 58.000 0.221 0.000 0.937 77 F CB 2.515 41.649 39.000 0.223 0.000 1.282 77 F HN -0.078 nan 8.300 nan 0.000 0.460 78 T N 2.816 117.653 114.554 0.473 0.000 2.952 78 T HA 0.554 4.904 4.350 -0.000 0.000 0.305 78 T C -1.746 172.951 174.700 -0.006 0.000 1.064 78 T CA -0.485 61.753 62.100 0.231 0.000 1.008 78 T CB 1.930 70.846 68.868 0.080 0.000 1.078 78 T HN 0.483 nan 8.240 nan 0.000 0.459 79 L N 2.581 123.516 121.223 -0.479 0.000 2.322 79 L HA 0.805 5.144 4.340 -0.000 0.000 0.281 79 L C -0.531 176.080 176.870 -0.431 0.000 1.014 79 L CA 0.217 54.585 54.840 -0.786 0.000 0.815 79 L CB 1.816 42.860 42.059 -1.693 0.000 1.247 79 L HN 0.641 nan 8.230 nan 0.000 0.421 80 T N 6.137 120.527 114.554 -0.273 0.000 2.861 80 T HA 0.617 4.966 4.350 -0.000 0.000 0.287 80 T C -0.529 174.022 174.700 -0.248 0.000 1.003 80 T CA -0.175 61.793 62.100 -0.220 0.000 0.977 80 T CB 0.999 69.782 68.868 -0.142 0.000 0.996 80 T HN 0.438 nan 8.240 nan 0.000 0.448 81 I N 3.062 123.443 120.570 -0.316 0.000 2.390 81 I HA 0.198 4.368 4.170 -0.000 0.000 0.283 81 I C 1.595 177.531 176.117 -0.302 0.000 1.016 81 I CA -0.592 60.429 61.300 -0.464 0.000 1.151 81 I CB 1.747 39.407 38.000 -0.567 0.000 1.293 81 I HN 0.757 nan 8.210 nan 0.000 0.458 82 S N 5.872 121.420 115.700 -0.253 0.000 2.370 82 S HA -0.151 4.319 4.470 -0.000 0.000 0.226 82 S C 0.996 175.508 174.600 -0.147 0.000 1.033 82 S CA 0.730 58.832 58.200 -0.164 0.000 1.011 82 S CB -0.103 63.023 63.200 -0.125 0.000 0.852 82 S HN 0.793 nan 8.310 nan 0.000 0.457 83 R N 0.566 120.963 120.500 -0.171 0.000 2.625 83 R HA 0.571 4.910 4.340 -0.000 0.000 0.286 83 R C -1.579 174.636 176.300 -0.142 0.000 1.406 83 R CA -0.704 55.320 56.100 -0.126 0.000 1.052 83 R CB 0.867 31.114 30.300 -0.089 0.000 1.203 83 R HN 0.072 nan 8.270 nan 0.000 0.502 84 V N 3.270 123.106 119.914 -0.129 0.000 2.617 84 V HA 0.013 4.133 4.120 -0.000 0.000 0.304 84 V C 0.506 176.571 176.094 -0.049 0.000 1.040 84 V CA 0.580 62.819 62.300 -0.103 0.000 1.149 84 V CB 0.456 32.237 31.823 -0.070 0.000 0.914 84 V HN 0.743 nan 8.190 nan 0.000 0.487 85 E N 2.665 122.854 120.200 -0.019 0.000 2.299 85 E HA 0.576 4.926 4.350 -0.000 0.000 0.265 85 E C 0.914 177.541 176.600 0.046 0.000 0.911 85 E CA -0.376 56.033 56.400 0.014 0.000 0.789 85 E CB 2.031 31.745 29.700 0.024 0.000 1.246 85 E HN 0.583 nan 8.360 nan 0.000 0.427 86 A N 2.124 124.967 122.820 0.039 0.000 1.927 86 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 86 A C 1.741 179.368 177.584 0.071 0.000 1.185 86 A CA 1.904 53.969 52.037 0.046 0.000 0.639 86 A CB -0.597 18.419 19.000 0.028 0.000 0.820 86 A HN 0.710 nan 8.150 nan 0.000 0.451 87 E N 0.289 120.536 120.200 0.079 0.000 2.463 87 E HA -0.179 4.171 4.350 -0.000 0.000 0.201 87 E C 0.169 176.861 176.600 0.153 0.000 1.045 87 E CA 1.204 57.663 56.400 0.098 0.000 0.872 87 E CB -0.529 29.228 29.700 0.094 0.000 0.797 87 E HN 0.597 nan 8.360 nan 0.000 0.538 88 D N 0.840 121.357 120.400 0.195 0.000 2.348 88 D HA 0.105 4.745 4.640 -0.000 0.000 0.211 88 D C 0.649 177.141 176.300 0.320 0.000 0.998 88 D CA 0.075 54.278 54.000 0.338 0.000 0.873 88 D CB 0.150 41.148 40.800 0.329 0.000 0.925 88 D HN 0.199 nan 8.370 nan 0.000 0.524 89 L N 0.626 121.966 121.223 0.194 0.000 2.455 89 L HA 0.410 4.750 4.340 -0.000 0.000 0.272 89 L C 1.232 178.175 176.870 0.122 0.000 1.174 89 L CA 0.187 55.130 54.840 0.171 0.000 0.869 89 L CB 0.652 42.776 42.059 0.108 0.000 1.130 89 L HN 0.068 nan 8.230 nan 0.000 0.474 90 G N 2.386 111.262 108.800 0.126 0.000 2.367 90 G HA2 0.281 4.240 3.960 -0.000 0.000 0.272 90 G HA3 0.281 4.240 3.960 -0.000 0.000 0.272 90 G C -1.787 173.123 174.900 0.018 0.000 1.271 90 G CA -0.680 44.435 45.100 0.025 0.000 0.893 90 G HN 0.279 nan 8.290 nan 0.000 0.485 91 V N 0.791 120.653 119.914 -0.085 0.000 2.417 91 V HA 0.595 4.715 4.120 -0.000 0.000 0.291 91 V C -1.053 174.879 176.094 -0.270 0.000 1.024 91 V CA -0.568 61.656 62.300 -0.126 0.000 0.861 91 V CB 1.056 32.777 31.823 -0.171 0.000 0.985 91 V HN 0.569 nan 8.190 nan 0.000 0.436 92 Y N 3.846 124.084 120.300 -0.104 0.000 2.342 92 Y HA 0.643 5.192 4.550 -0.000 0.000 0.334 92 Y C -0.486 175.419 175.900 0.009 0.000 1.067 92 Y CA -0.348 57.808 58.100 0.093 0.000 1.128 92 Y CB 1.520 40.100 38.460 0.199 0.000 1.200 92 Y HN 0.534 nan 8.280 nan 0.000 0.464 93 Y N 1.368 121.984 120.300 0.527 0.000 2.425 93 Y HA 0.492 5.041 4.550 -0.000 0.000 0.344 93 Y C -0.133 176.032 175.900 0.441 0.000 0.969 93 Y CA -1.495 56.876 58.100 0.451 0.000 1.052 93 Y CB 1.320 39.997 38.460 0.361 0.000 1.215 93 Y HN 0.705 nan 8.280 nan 0.000 0.451 94 c N 1.239 119.996 118.600 0.261 0.000 2.398 94 c HA 0.811 5.380 4.570 -0.000 0.000 0.364 94 c C -0.665 173.482 174.090 0.095 0.000 1.219 94 c CA -1.124 55.020 56.329 -0.309 0.000 2.312 94 c CB 0.321 42.278 42.510 -0.921 0.000 2.428 94 c HN 0.753 nan 8.230 nan 0.000 0.564 95 F N 2.672 122.501 119.950 -0.202 0.000 2.574 95 F HA 0.597 5.124 4.527 -0.000 0.000 0.313 95 F C -0.833 174.787 175.800 -0.300 0.000 1.130 95 F CA -0.490 57.338 58.000 -0.286 0.000 0.936 95 F CB 1.725 40.594 39.000 -0.218 0.000 1.219 95 F HN 0.852 nan 8.300 nan 0.000 0.445 96 Q N 2.591 121.772 119.800 -1.032 0.000 2.333 96 Q HA 0.578 4.917 4.340 -0.000 0.000 0.267 96 Q C -1.114 174.262 176.000 -1.040 0.000 1.012 96 Q CA -0.440 54.849 55.803 -0.856 0.000 0.824 96 Q CB 1.799 30.231 28.738 -0.511 0.000 1.290 96 Q HN 0.516 nan 8.270 nan 0.000 0.449 97 S N 0.734 116.032 115.700 -0.669 0.000 2.843 97 S HA 0.268 4.738 4.470 -0.000 0.000 0.249 97 S C 0.222 174.672 174.600 -0.249 0.000 1.047 97 S CA -0.315 57.603 58.200 -0.469 0.000 1.042 97 S CB 0.198 63.206 63.200 -0.320 0.000 0.936 97 S HN 0.460 nan 8.310 nan 0.000 0.531 98 S N 1.630 117.180 115.700 -0.249 0.000 2.458 98 S HA 0.195 4.665 4.470 -0.000 0.000 0.223 98 S C 0.025 174.327 174.600 -0.497 0.000 1.019 98 S CA 0.268 58.317 58.200 -0.251 0.000 0.937 98 S CB -0.012 62.884 63.200 -0.506 0.000 0.788 98 S HN 0.690 nan 8.310 nan 0.000 0.511 99 H N -0.077 119.005 119.070 0.021 0.000 2.679 99 H HA 0.428 4.984 4.556 -0.000 0.000 0.360 99 H C -0.906 174.403 175.328 -0.030 0.000 1.105 99 H CA -0.676 55.380 56.048 0.014 0.000 1.196 99 H CB 1.125 30.885 29.762 -0.004 0.000 1.636 99 H HN -0.115 nan 8.280 nan 0.000 0.531 100 V N 5.323 125.299 119.914 0.104 0.000 2.546 100 V HA 0.169 4.288 4.120 -0.000 0.000 0.284 100 V C -1.380 174.743 176.094 0.048 0.000 1.050 100 V CA -1.130 61.197 62.300 0.046 0.000 0.981 100 V CB 1.020 32.868 31.823 0.042 0.000 0.990 100 V HN 0.665 nan 8.190 nan 0.000 0.474 101 P HA 0.303 nan 4.420 nan 0.000 0.275 101 P C -0.683 176.613 177.300 -0.007 0.000 1.227 101 P CA -0.473 62.640 63.100 0.022 0.000 0.781 101 P CB 0.821 32.541 31.700 0.033 0.000 0.906 102 L N 2.351 123.559 121.223 -0.025 0.000 2.490 102 L HA 0.243 4.582 4.340 -0.000 0.000 0.274 102 L C 1.136 177.964 176.870 -0.070 0.000 1.201 102 L CA 0.202 54.959 54.840 -0.139 0.000 0.869 102 L CB -0.070 41.960 42.059 -0.049 0.000 1.123 102 L HN 0.584 nan 8.230 nan 0.000 0.484 103 T N -0.799 113.619 114.554 -0.226 0.000 2.906 103 T HA 0.664 5.014 4.350 -0.000 0.000 0.295 103 T C -0.667 173.967 174.700 -0.109 0.000 1.061 103 T CA -0.727 61.343 62.100 -0.049 0.000 1.000 103 T CB 1.552 70.418 68.868 -0.002 0.000 1.103 103 T HN 0.163 nan 8.240 nan 0.000 0.486 104 F N 0.446 120.496 119.950 0.166 0.000 2.470 104 F HA 0.688 5.215 4.527 -0.000 0.000 0.329 104 F C 1.349 177.232 175.800 0.139 0.000 1.072 104 F CA -0.484 57.628 58.000 0.187 0.000 0.989 104 F CB 1.531 40.579 39.000 0.081 0.000 1.193 104 F HN 1.010 nan 8.300 nan 0.000 0.481 105 G N 0.139 109.161 108.800 0.369 0.000 2.653 105 G HA2 0.393 4.353 3.960 -0.000 0.000 0.265 105 G HA3 0.393 4.353 3.960 -0.000 0.000 0.265 105 G C 0.541 175.658 174.900 0.361 0.000 1.237 105 G CA -0.147 45.117 45.100 0.274 0.000 0.946 105 G HN 0.869 nan 8.290 nan 0.000 0.522 106 A N -1.173 121.801 122.820 0.257 0.000 2.238 106 A HA 0.537 4.857 4.320 -0.000 0.000 0.208 106 A C 1.438 179.159 177.584 0.229 0.000 1.177 106 A CA 1.308 53.491 52.037 0.244 0.000 0.804 106 A CB -0.944 18.142 19.000 0.144 0.000 0.823 106 A HN 2.546 nan 8.150 nan 0.000 0.482 107 G N -2.064 106.821 108.800 0.142 0.000 2.705 107 G HA2 0.064 4.024 3.960 -0.000 0.000 0.686 107 G HA3 0.064 4.024 3.960 -0.000 0.000 0.686 107 G C -0.467 174.379 174.900 -0.089 0.000 1.285 107 G CA -0.309 44.617 45.100 -0.289 0.000 0.800 107 G HN 0.643 nan 8.290 nan 0.000 0.611 108 T N 1.675 116.195 114.554 -0.055 0.000 2.841 108 T HA 0.534 4.884 4.350 -0.000 0.000 0.285 108 T C 0.177 174.921 174.700 0.074 0.000 0.991 108 T CA -0.563 61.571 62.100 0.056 0.000 0.966 108 T CB 1.589 70.537 68.868 0.134 0.000 0.962 108 T HN 0.705 nan 8.240 nan 0.000 0.438 109 K N 3.203 123.639 120.400 0.059 0.000 2.248 109 K HA 0.464 4.784 4.320 -0.000 0.000 0.281 109 K C -0.719 175.964 176.600 0.138 0.000 1.054 109 K CA -0.759 55.584 56.287 0.092 0.000 0.903 109 K CB 0.449 32.989 32.500 0.066 0.000 1.077 109 K HN 0.305 nan 8.250 nan 0.000 0.474 110 L N 5.302 126.651 121.223 0.211 0.000 2.261 110 L HA 0.249 4.588 4.340 -0.000 0.000 0.289 110 L C -0.441 176.528 176.870 0.165 0.000 1.059 110 L CA 0.458 55.414 54.840 0.192 0.000 0.816 110 L CB 0.526 42.769 42.059 0.307 0.000 1.191 110 L HN 0.758 nan 8.230 nan 0.000 0.431 111 E N 4.423 124.709 120.200 0.144 0.000 2.320 111 E HA 0.387 4.737 4.350 -0.000 0.000 0.264 111 E C -1.583 175.100 176.600 0.139 0.000 0.923 111 E CA -1.084 55.412 56.400 0.159 0.000 0.796 111 E CB 1.912 31.747 29.700 0.224 0.000 1.262 111 E HN 0.454 nan 8.360 nan 0.000 0.428 112 L N 2.942 124.234 121.223 0.116 0.000 2.290 112 L HA 0.282 4.622 4.340 -0.000 0.000 0.284 112 L C -0.262 176.644 176.870 0.060 0.000 1.078 112 L CA -0.109 54.768 54.840 0.061 0.000 0.815 112 L CB 0.607 42.669 42.059 0.006 0.000 1.162 112 L HN 0.534 nan 8.230 nan 0.000 0.435 113 K N 4.287 124.710 120.400 0.038 0.000 2.126 113 K HA 0.773 5.093 4.320 -0.000 0.000 0.257 113 K C -0.631 175.826 176.600 -0.239 0.000 1.007 113 K CA -0.825 55.448 56.287 -0.023 0.000 0.928 113 K CB 1.095 33.645 32.500 0.084 0.000 1.013 113 K HN 0.690 nan 8.250 nan 0.000 0.473 114 R N -0.745 119.448 120.500 -0.512 0.000 2.762 114 R HA 0.547 4.887 4.340 -0.000 0.000 0.271 114 R C -1.511 174.568 176.300 -0.368 0.000 1.038 114 R CA -0.844 54.999 56.100 -0.428 0.000 0.906 114 R CB 0.326 30.328 30.300 -0.497 0.000 1.259 114 R HN 0.687 nan 8.270 nan 0.000 0.457 115 A N 0.833 123.544 122.820 -0.181 0.000 2.483 115 A HA 0.237 4.557 4.320 -0.000 0.000 0.238 115 A C -0.549 177.064 177.584 0.048 0.000 1.070 115 A CA 0.053 52.066 52.037 -0.039 0.000 0.770 115 A CB -0.265 18.729 19.000 -0.009 0.000 1.008 115 A HN 0.613 nan 8.150 nan 0.000 0.497 116 D N 0.193 120.707 120.400 0.189 0.000 2.400 116 D HA 0.467 5.107 4.640 -0.000 0.000 0.238 116 D C 0.129 176.595 176.300 0.276 0.000 1.157 116 D CA 1.511 55.722 54.000 0.351 0.000 0.889 116 D CB 0.959 41.931 40.800 0.287 0.000 1.199 116 D HN 0.794 nan 8.370 nan 0.000 0.436 117 A N 0.720 123.753 122.820 0.356 0.000 2.459 117 A HA 0.667 4.987 4.320 -0.000 0.000 0.296 117 A C -0.563 177.132 177.584 0.185 0.000 1.039 117 A CA -0.650 51.525 52.037 0.232 0.000 0.698 117 A CB 1.392 20.505 19.000 0.188 0.000 1.261 117 A HN 0.540 nan 8.150 nan 0.000 0.405 118 A N 3.648 126.543 122.820 0.125 0.000 2.407 118 A HA 0.713 5.033 4.320 -0.000 0.000 0.248 118 A C -2.196 175.398 177.584 0.017 0.000 1.082 118 A CA -1.210 50.851 52.037 0.040 0.000 0.785 118 A CB -0.301 18.742 19.000 0.072 0.000 1.020 118 A HN 0.603 nan 8.150 nan 0.000 0.489 119 P HA 0.189 nan 4.420 nan 0.000 0.279 119 P C -0.516 176.810 177.300 0.044 0.000 1.239 119 P CA 0.024 63.139 63.100 0.025 0.000 0.789 119 P CB 0.758 32.334 31.700 -0.206 0.000 0.933 120 T N 2.300 116.913 114.554 0.100 0.000 2.728 120 T HA 0.284 4.633 4.350 -0.000 0.000 0.296 120 T C 0.147 174.902 174.700 0.093 0.000 0.940 120 T CA -0.233 61.915 62.100 0.081 0.000 1.013 120 T CB 0.164 69.086 68.868 0.090 0.000 0.912 120 T HN 0.101 nan 8.240 nan 0.000 0.484 121 V N 3.706 123.650 119.914 0.051 0.000 2.398 121 V HA 0.571 4.691 4.120 -0.000 0.000 0.286 121 V C 0.095 176.214 176.094 0.042 0.000 1.026 121 V CA -0.693 61.632 62.300 0.042 0.000 0.868 121 V CB 1.677 33.481 31.823 -0.031 0.000 0.982 121 V HN 0.894 nan 8.190 nan 0.000 0.443 122 S N 4.996 120.753 115.700 0.095 0.000 2.557 122 S HA 0.670 5.140 4.470 -0.000 0.000 0.291 122 S C -0.603 173.935 174.600 -0.103 0.000 1.116 122 S CA -0.390 57.809 58.200 -0.002 0.000 0.992 122 S CB 1.852 65.171 63.200 0.198 0.000 1.028 122 S HN 0.703 nan 8.310 nan 0.000 0.484 123 I N 2.787 123.166 120.570 -0.319 0.000 2.525 123 I HA 0.680 4.850 4.170 -0.000 0.000 0.301 123 I C -1.824 173.986 176.117 -0.511 0.000 0.992 123 I CA -1.056 60.143 61.300 -0.169 0.000 1.162 123 I CB 0.924 38.965 38.000 0.069 0.000 1.332 123 I HN 0.567 nan 8.210 nan 0.000 0.458 124 F N 6.377 126.371 119.950 0.073 0.000 2.557 124 F HA 0.521 5.047 4.527 -0.000 0.000 0.316 124 F C -2.383 173.297 175.800 -0.201 0.000 1.141 124 F CA -1.966 55.985 58.000 -0.083 0.000 0.922 124 F CB 1.549 40.514 39.000 -0.058 0.000 1.194 124 F HN 0.255 nan 8.300 nan 0.000 0.443 125 P HA 0.271 nan 4.420 nan 0.000 0.276 125 P C -2.613 174.516 177.300 -0.284 0.000 1.252 125 P CA -1.394 61.355 63.100 -0.584 0.000 0.802 125 P CB 0.190 31.323 31.700 -0.945 0.000 1.035 126 P HA 0.016 nan 4.420 nan 0.000 0.266 126 P C -0.095 177.079 177.300 -0.209 0.000 1.195 126 P CA 0.223 63.123 63.100 -0.333 0.000 0.768 126 P CB 0.084 31.448 31.700 -0.560 0.000 0.838 127 S N 0.826 116.440 115.700 -0.143 0.000 2.579 127 S HA 0.062 4.532 4.470 -0.000 0.000 0.275 127 S C 1.380 175.931 174.600 -0.081 0.000 1.345 127 S CA 0.169 58.314 58.200 -0.091 0.000 1.031 127 S CB 0.302 63.458 63.200 -0.073 0.000 0.892 127 S HN 0.484 nan 8.310 nan 0.000 0.529 128 S N 1.188 116.858 115.700 -0.049 0.000 2.402 128 S HA -0.132 4.337 4.470 -0.000 0.000 0.229 128 S C 1.324 175.905 174.600 -0.031 0.000 1.021 128 S CA 0.984 59.166 58.200 -0.029 0.000 0.974 128 S CB -0.718 62.475 63.200 -0.011 0.000 0.800 128 S HN 0.787 nan 8.310 nan 0.000 0.484 129 E N 1.875 122.054 120.200 -0.035 0.000 2.058 129 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 129 E C 2.211 178.787 176.600 -0.040 0.000 0.997 129 E CA 1.618 57.998 56.400 -0.032 0.000 0.801 129 E CB -0.456 29.224 29.700 -0.033 0.000 0.746 129 E HN 0.782 nan 8.360 nan 0.000 0.450 130 Q N 0.160 119.925 119.800 -0.058 0.000 2.119 130 Q HA -0.118 4.222 4.340 -0.000 0.000 0.201 130 Q C 2.107 178.068 176.000 -0.065 0.000 0.972 130 Q CA 0.860 56.622 55.803 -0.068 0.000 0.847 130 Q CB -0.052 28.628 28.738 -0.097 0.000 0.903 130 Q HN 0.307 nan 8.270 nan 0.000 0.433 131 L N 0.054 121.238 121.223 -0.066 0.000 2.046 131 L HA -0.187 4.152 4.340 -0.000 0.000 0.208 131 L C 2.439 179.300 176.870 -0.014 0.000 1.077 131 L CA 1.626 56.442 54.840 -0.040 0.000 0.747 131 L CB -0.588 41.460 42.059 -0.018 0.000 0.896 131 L HN 0.285 nan 8.230 nan 0.000 0.432 132 T N -1.036 113.509 114.554 -0.014 0.000 2.759 132 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 132 T C 1.953 176.647 174.700 -0.010 0.000 1.042 132 T CA 1.614 63.709 62.100 -0.007 0.000 1.140 132 T CB -0.121 68.742 68.868 -0.008 0.000 0.864 132 T HN 0.286 nan 8.240 nan 0.000 0.455 133 S N -0.000 115.688 115.700 -0.018 0.000 2.515 133 S HA 0.242 4.711 4.470 -0.000 0.000 0.231 133 S C 1.808 176.398 174.600 -0.016 0.000 0.987 133 S CA 0.699 58.888 58.200 -0.019 0.000 0.936 133 S CB -0.196 62.987 63.200 -0.027 0.000 0.766 133 S HN 0.784 nan 8.310 nan 0.000 0.528 134 G N 0.460 109.252 108.800 -0.014 0.000 2.144 134 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.218 134 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.218 134 G C 0.122 175.014 174.900 -0.014 0.000 0.988 134 G CA -0.310 44.786 45.100 -0.007 0.000 0.659 134 G HN 0.869 nan 8.290 nan 0.000 0.522 135 G N -1.196 107.584 108.800 -0.034 0.000 2.714 135 G HA2 0.985 4.945 3.960 -0.000 0.000 0.292 135 G HA3 0.985 4.945 3.960 -0.000 0.000 0.292 135 G C -0.613 174.229 174.900 -0.096 0.000 1.308 135 G CA -0.077 44.992 45.100 -0.052 0.000 0.964 135 G HN 1.725 nan 8.290 nan 0.000 0.484 136 A N -0.062 122.681 122.820 -0.129 0.000 2.466 136 A HA 0.731 5.051 4.320 -0.000 0.000 0.284 136 A C -0.624 176.813 177.584 -0.246 0.000 1.049 136 A CA -0.410 51.477 52.037 -0.249 0.000 0.760 136 A CB 1.378 20.205 19.000 -0.288 0.000 1.274 136 A HN 0.874 nan 8.150 nan 0.000 0.412 137 S N 0.883 116.418 115.700 -0.274 0.000 2.519 137 S HA 0.619 5.088 4.470 -0.000 0.000 0.309 137 S C -0.472 173.965 174.600 -0.271 0.000 1.100 137 S CA -0.496 57.557 58.200 -0.245 0.000 1.059 137 S CB 1.622 64.714 63.200 -0.181 0.000 1.008 137 S HN 0.733 nan 8.310 nan 0.000 0.478 138 V N 3.891 123.627 119.914 -0.297 0.000 2.370 138 V HA 0.501 4.621 4.120 -0.000 0.000 0.283 138 V C -0.227 175.807 176.094 -0.101 0.000 1.023 138 V CA -0.624 61.575 62.300 -0.169 0.000 0.857 138 V CB 1.385 33.127 31.823 -0.135 0.000 0.985 138 V HN 0.666 nan 8.190 nan 0.000 0.443 139 V N 3.741 123.710 119.914 0.092 0.000 2.581 139 V HA 0.516 4.636 4.120 -0.000 0.000 0.303 139 V C -0.205 176.016 176.094 0.212 0.000 1.041 139 V CA -0.490 61.847 62.300 0.062 0.000 0.907 139 V CB 1.862 33.570 31.823 -0.192 0.000 0.994 139 V HN 0.995 nan 8.190 nan 0.000 0.442 140 c N 5.375 124.030 118.600 0.092 0.000 2.431 140 c HA 0.725 5.295 4.570 -0.000 0.000 0.321 140 c C -0.734 173.232 174.090 -0.206 0.000 1.202 140 c CA -0.750 55.574 56.329 -0.008 0.000 1.398 140 c CB -0.024 42.452 42.510 -0.057 0.000 2.047 140 c HN 0.757 nan 8.230 nan 0.000 0.465 141 F N 5.311 125.387 119.950 0.210 0.000 2.443 141 F HA 0.685 5.212 4.527 -0.000 0.000 0.335 141 F C -0.106 175.754 175.800 0.099 0.000 1.104 141 F CA -0.814 57.276 58.000 0.150 0.000 1.013 141 F CB 1.412 40.525 39.000 0.188 0.000 1.136 141 F HN 0.204 nan 8.300 nan 0.000 0.470 142 L N 4.301 125.704 121.223 0.300 0.000 2.417 142 L HA 0.368 4.707 4.340 -0.000 0.000 0.259 142 L C -0.756 176.347 176.870 0.388 0.000 1.023 142 L CA -0.527 54.434 54.840 0.203 0.000 0.901 142 L CB 0.455 42.524 42.059 0.017 0.000 1.227 142 L HN 0.461 nan 8.230 nan 0.000 0.454 143 N N 1.828 120.716 118.700 0.315 0.000 2.456 143 N HA 0.335 5.075 4.740 -0.000 0.000 0.296 143 N C -0.126 175.541 175.510 0.262 0.000 1.102 143 N CA -0.699 52.514 53.050 0.272 0.000 0.924 143 N CB 1.062 39.636 38.487 0.145 0.000 1.186 143 N HN 0.343 nan 8.380 nan 0.000 0.492 144 N N -0.168 118.623 118.700 0.151 0.000 2.696 144 N HA -0.213 4.526 4.740 -0.000 0.000 0.256 144 N C -1.239 174.360 175.510 0.148 0.000 1.031 144 N CA 0.701 53.795 53.050 0.074 0.000 0.730 144 N CB -1.509 37.013 38.487 0.057 0.000 0.894 144 N HN 0.490 nan 8.380 nan 0.000 0.544 145 F N -1.909 118.096 119.950 0.092 0.000 2.594 145 F HA 0.864 5.391 4.527 -0.000 0.000 0.335 145 F C -0.291 175.662 175.800 0.255 0.000 1.058 145 F CA -1.445 56.577 58.000 0.036 0.000 0.981 145 F CB 1.403 40.276 39.000 -0.213 0.000 1.289 145 F HN 0.030 nan 8.300 nan 0.000 0.490 146 Y N 1.346 121.851 120.300 0.341 0.000 2.465 146 Y HA 0.397 4.947 4.550 -0.000 0.000 0.323 146 Y C -2.983 173.238 175.900 0.535 0.000 1.191 146 Y CA -1.985 56.356 58.100 0.402 0.000 1.082 146 Y CB 2.149 40.743 38.460 0.222 0.000 1.334 146 Y HN 0.545 nan 8.280 nan 0.000 0.449 147 P HA 0.080 nan 4.420 nan 0.000 0.274 147 P C -0.319 176.985 177.300 0.007 0.000 1.260 147 P CA -0.051 62.679 63.100 -0.617 0.000 0.793 147 P CB 0.940 32.361 31.700 -0.464 0.000 1.048 148 K N -0.601 119.599 120.400 -0.333 0.000 2.283 148 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 148 K C -0.011 176.658 176.600 0.114 0.000 1.048 148 K CA 0.790 56.892 56.287 -0.307 0.000 0.948 148 K CB -0.511 31.292 32.500 -1.162 0.000 0.742 148 K HN 0.300 nan 8.250 nan 0.000 0.458 149 D N 1.861 122.272 120.400 0.017 0.000 2.434 149 D HA 0.145 4.785 4.640 -0.000 0.000 0.252 149 D C -0.275 176.111 176.300 0.143 0.000 1.185 149 D CA 0.594 54.609 54.000 0.026 0.000 0.886 149 D CB 0.990 41.755 40.800 -0.058 0.000 1.148 149 D HN 0.257 nan 8.370 nan 0.000 0.483 150 I N 1.712 122.363 120.570 0.135 0.000 2.908 150 I HA 0.171 4.340 4.170 -0.000 0.000 0.300 150 I C -1.708 174.455 176.117 0.076 0.000 1.385 150 I CA -0.758 60.594 61.300 0.086 0.000 1.004 150 I CB 2.512 40.452 38.000 -0.100 0.000 1.309 150 I HN 0.156 nan 8.210 nan 0.000 0.449 151 N N 6.037 124.751 118.700 0.022 0.000 2.354 151 N HA 0.506 5.245 4.740 -0.000 0.000 0.287 151 N C -1.993 173.506 175.510 -0.017 0.000 1.016 151 N CA -0.251 52.816 53.050 0.029 0.000 0.871 151 N CB 2.221 40.716 38.487 0.013 0.000 1.299 151 N HN 0.342 nan 8.380 nan 0.000 0.482 152 V N 3.470 123.382 119.914 -0.003 0.000 2.448 152 V HA 0.485 4.604 4.120 -0.000 0.000 0.295 152 V C -0.079 175.974 176.094 -0.068 0.000 1.025 152 V CA -0.686 61.564 62.300 -0.084 0.000 0.859 152 V CB 1.509 33.277 31.823 -0.090 0.000 0.988 152 V HN 0.540 nan 8.190 nan 0.000 0.431 153 K N 3.233 123.544 120.400 -0.148 0.000 2.371 153 K HA 0.526 4.846 4.320 -0.000 0.000 0.251 153 K C -1.650 174.843 176.600 -0.178 0.000 0.934 153 K CA -0.547 55.696 56.287 -0.074 0.000 0.798 153 K CB 2.553 35.026 32.500 -0.044 0.000 1.204 153 K HN 0.565 nan 8.250 nan 0.000 0.427 154 W N 1.933 123.225 121.300 -0.014 0.000 2.551 154 W HA 0.387 5.046 4.660 -0.001 0.000 0.330 154 W C -0.202 176.293 176.519 -0.040 0.000 1.063 154 W CA -0.446 56.890 57.345 -0.014 0.000 1.222 154 W CB 1.411 30.874 29.460 0.006 0.000 1.349 154 W HN 0.200 nan 8.180 nan 0.000 0.536 155 K N 3.810 124.311 120.400 0.169 0.000 2.426 155 K HA 0.509 4.829 4.320 -0.000 0.000 0.254 155 K C -1.153 175.418 176.600 -0.049 0.000 0.936 155 K CA -0.883 55.420 56.287 0.027 0.000 0.801 155 K CB 1.958 34.432 32.500 -0.043 0.000 1.139 155 K HN 0.150 nan 8.250 nan 0.000 0.424 156 I N 2.992 123.461 120.570 -0.167 0.000 2.382 156 I HA 0.144 4.313 4.170 -0.000 0.000 0.286 156 I C -0.248 175.623 176.117 -0.409 0.000 1.002 156 I CA -0.479 60.567 61.300 -0.424 0.000 1.135 156 I CB 1.150 38.864 38.000 -0.476 0.000 1.288 156 I HN 0.722 nan 8.210 nan 0.000 0.448 157 D N 5.494 125.653 120.400 -0.401 0.000 2.701 157 D HA -0.196 4.443 4.640 -0.000 0.000 0.235 157 D C 1.374 177.580 176.300 -0.156 0.000 1.155 157 D CA 1.591 55.455 54.000 -0.227 0.000 0.649 157 D CB -0.782 39.943 40.800 -0.125 0.000 1.050 157 D HN 1.139 nan 8.370 nan 0.000 0.425 158 G N -1.084 107.626 108.800 -0.150 0.000 2.184 158 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.264 158 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.264 158 G C 0.378 175.227 174.900 -0.085 0.000 0.975 158 G CA 0.697 45.737 45.100 -0.099 0.000 0.642 158 G HN 0.808 nan 8.290 nan 0.000 0.536 159 S N 0.211 115.846 115.700 -0.108 0.000 2.442 159 S HA 0.512 4.982 4.470 -0.000 0.000 0.297 159 S C 0.156 174.719 174.600 -0.061 0.000 1.131 159 S CA -0.256 57.895 58.200 -0.082 0.000 1.092 159 S CB 1.240 64.379 63.200 -0.101 0.000 0.998 159 S HN 0.423 nan 8.310 nan 0.000 0.478 160 E N 3.297 123.481 120.200 -0.027 0.000 2.360 160 E HA 0.143 4.492 4.350 -0.000 0.000 0.269 160 E C -0.511 176.103 176.600 0.023 0.000 1.022 160 E CA -0.317 56.088 56.400 0.009 0.000 0.887 160 E CB 0.432 30.140 29.700 0.012 0.000 0.990 160 E HN 0.434 nan 8.360 nan 0.000 0.426 161 R N 3.321 123.863 120.500 0.070 0.000 2.393 161 R HA 0.135 4.475 4.340 -0.000 0.000 0.315 161 R C 0.221 176.577 176.300 0.094 0.000 0.952 161 R CA -0.289 55.848 56.100 0.062 0.000 0.842 161 R CB 1.433 31.762 30.300 0.049 0.000 1.163 161 R HN 0.699 nan 8.270 nan 0.000 0.450 162 Q N 0.249 120.086 119.800 0.061 0.000 2.391 162 Q HA 0.208 4.548 4.340 -0.000 0.000 0.243 162 Q C -0.071 175.956 176.000 0.045 0.000 0.874 162 Q CA -0.073 55.772 55.803 0.071 0.000 0.950 162 Q CB 0.609 29.384 28.738 0.061 0.000 1.103 162 Q HN 0.319 nan 8.270 nan 0.000 0.544 163 N N 1.057 119.770 118.700 0.023 0.000 2.518 163 N HA 0.278 5.018 4.740 -0.000 0.000 0.283 163 N C 0.665 176.163 175.510 -0.019 0.000 1.119 163 N CA 0.996 54.051 53.050 0.008 0.000 0.983 163 N CB 1.419 39.911 38.487 0.008 0.000 1.139 163 N HN 0.411 nan 8.380 nan 0.000 0.465 164 G N -0.307 108.477 108.800 -0.028 0.000 2.157 164 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.248 164 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.248 164 G C -0.306 174.529 174.900 -0.109 0.000 0.979 164 G CA -0.024 45.038 45.100 -0.063 0.000 0.650 164 G HN 0.450 nan 8.290 nan 0.000 0.529 165 V N 1.561 121.432 119.914 -0.072 0.000 2.427 165 V HA 0.706 4.826 4.120 -0.000 0.000 0.286 165 V C 0.523 176.605 176.094 -0.020 0.000 1.034 165 V CA -0.541 61.712 62.300 -0.078 0.000 0.893 165 V CB 1.709 33.548 31.823 0.028 0.000 0.982 165 V HN 0.292 nan 8.190 nan 0.000 0.452 166 L N 5.231 126.430 121.223 -0.039 0.000 2.385 166 L HA 0.631 4.971 4.340 -0.000 0.000 0.273 166 L C -0.622 176.218 176.870 -0.051 0.000 0.990 166 L CA -0.558 54.270 54.840 -0.020 0.000 0.821 166 L CB 2.141 44.182 42.059 -0.030 0.000 1.279 166 L HN 0.588 nan 8.230 nan 0.000 0.412 167 N N 1.335 119.980 118.700 -0.091 0.000 2.272 167 N HA 0.526 5.266 4.740 -0.000 0.000 0.305 167 N C -1.184 174.067 175.510 -0.432 0.000 1.103 167 N CA -0.420 52.414 53.050 -0.359 0.000 0.791 167 N CB 2.481 40.614 38.487 -0.589 0.000 1.356 167 N HN 0.443 nan 8.380 nan 0.000 0.486 168 S N 0.793 116.156 115.700 -0.562 0.000 2.540 168 S HA 0.655 5.124 4.470 -0.000 0.000 0.275 168 S C -1.798 172.650 174.600 -0.252 0.000 1.123 168 S CA -0.721 57.359 58.200 -0.200 0.000 0.907 168 S CB 0.870 64.060 63.200 -0.017 0.000 1.081 168 S HN 0.434 nan 8.310 nan 0.000 0.476 169 W N 2.884 124.263 121.300 0.131 0.000 2.736 169 W HA 0.372 5.032 4.660 -0.000 0.000 0.335 169 W C 0.409 177.006 176.519 0.130 0.000 1.059 169 W CA -0.819 56.616 57.345 0.150 0.000 1.226 169 W CB 1.793 31.334 29.460 0.134 0.000 1.416 169 W HN 0.803 nan 8.180 nan 0.000 0.505 170 T N -1.374 113.391 114.554 0.351 0.000 2.847 170 T HA 0.260 4.609 4.350 -0.000 0.000 0.279 170 T C -0.019 174.842 174.700 0.268 0.000 0.984 170 T CA -0.551 61.689 62.100 0.233 0.000 0.988 170 T CB 1.588 70.541 68.868 0.141 0.000 1.040 170 T HN 0.167 nan 8.240 nan 0.000 0.528 171 D N 0.380 120.887 120.400 0.178 0.000 2.383 171 D HA 0.157 4.796 4.640 -0.000 0.000 0.248 171 D C 0.287 176.622 176.300 0.059 0.000 1.170 171 D CA -0.354 53.753 54.000 0.178 0.000 0.977 171 D CB 0.651 41.514 40.800 0.105 0.000 1.120 171 D HN 0.715 nan 8.370 nan 0.000 0.481 172 Q N 0.867 120.636 119.800 -0.052 0.000 2.283 172 Q HA -0.083 4.257 4.340 -0.000 0.000 0.301 172 Q C -0.629 175.216 176.000 -0.258 0.000 1.063 172 Q CA 0.205 55.700 55.803 -0.514 0.000 0.952 172 Q CB 0.380 28.886 28.738 -0.387 0.000 1.166 172 Q HN 0.265 nan 8.270 nan 0.000 0.381 173 D N 1.406 121.635 120.400 -0.284 0.000 2.455 173 D HA -0.043 4.597 4.640 -0.000 0.000 0.241 173 D C 0.899 177.130 176.300 -0.115 0.000 1.138 173 D CA 0.730 54.638 54.000 -0.152 0.000 0.877 173 D CB 0.899 41.615 40.800 -0.140 0.000 1.187 173 D HN 0.626 nan 8.370 nan 0.000 0.451 174 S N 3.173 118.830 115.700 -0.071 0.000 2.383 174 S HA -0.160 4.309 4.470 -0.000 0.000 0.227 174 S C 1.544 176.113 174.600 -0.052 0.000 1.026 174 S CA 0.750 58.919 58.200 -0.051 0.000 0.981 174 S CB -0.069 63.112 63.200 -0.031 0.000 0.818 174 S HN 0.477 nan 8.310 nan 0.000 0.472 175 K N 1.246 121.615 120.400 -0.052 0.000 2.067 175 K HA 0.002 4.322 4.320 -0.000 0.000 0.203 175 K C 1.393 177.959 176.600 -0.058 0.000 1.048 175 K CA 1.387 57.645 56.287 -0.047 0.000 0.954 175 K CB -0.079 32.398 32.500 -0.038 0.000 0.737 175 K HN 0.621 nan 8.250 nan 0.000 0.444 176 D N -1.621 118.736 120.400 -0.071 0.000 2.433 176 D HA 0.074 4.714 4.640 -0.000 0.000 0.211 176 D C -0.039 176.191 176.300 -0.117 0.000 1.114 176 D CA -0.023 53.929 54.000 -0.080 0.000 0.837 176 D CB 0.632 41.395 40.800 -0.061 0.000 0.984 176 D HN -0.128 nan 8.370 nan 0.000 0.505 177 S N -0.824 114.792 115.700 -0.140 0.000 3.380 177 S HA -0.185 4.285 4.470 -0.000 0.000 0.300 177 S C 0.607 175.064 174.600 -0.238 0.000 1.255 177 S CA 1.089 59.173 58.200 -0.193 0.000 0.963 177 S CB -2.456 60.634 63.200 -0.183 0.000 1.106 177 S HN 0.853 nan 8.310 nan 0.000 0.629 178 T N -1.313 113.115 114.554 -0.210 0.000 2.849 178 T HA 0.737 5.087 4.350 -0.000 0.000 0.276 178 T C -0.237 174.205 174.700 -0.430 0.000 0.971 178 T CA -0.526 61.470 62.100 -0.174 0.000 0.949 178 T CB 0.881 69.704 68.868 -0.075 0.000 1.093 178 T HN 0.169 nan 8.240 nan 0.000 0.545 179 Y N -0.948 119.161 120.300 -0.318 0.000 2.562 179 Y HA 0.671 5.220 4.550 -0.000 0.000 0.343 179 Y C 0.463 175.974 175.900 -0.649 0.000 1.025 179 Y CA -0.834 56.992 58.100 -0.456 0.000 1.082 179 Y CB 2.653 40.761 38.460 -0.588 0.000 1.264 179 Y HN 0.774 nan 8.280 nan 0.000 0.478 180 S N 2.264 117.918 115.700 -0.077 0.000 2.595 180 S HA 0.768 5.237 4.470 -0.000 0.000 0.281 180 S C -1.314 173.490 174.600 0.340 0.000 1.117 180 S CA -0.906 57.382 58.200 0.147 0.000 0.873 180 S CB 1.954 65.224 63.200 0.117 0.000 1.108 180 S HN 0.646 nan 8.310 nan 0.000 0.477 181 M N 1.320 121.170 119.600 0.417 0.000 2.470 181 M HA 0.727 5.207 4.480 -0.000 0.000 0.285 181 M C -1.639 174.739 176.300 0.130 0.000 1.213 181 M CA -0.304 55.094 55.300 0.163 0.000 0.901 181 M CB 2.158 34.822 32.600 0.106 0.000 1.718 181 M HN 0.541 nan 8.290 nan 0.000 0.469 182 S N 1.813 117.498 115.700 -0.024 0.000 2.532 182 S HA 0.743 5.213 4.470 -0.000 0.000 0.299 182 S C -1.580 172.952 174.600 -0.113 0.000 1.105 182 S CA -0.454 57.778 58.200 0.053 0.000 1.018 182 S CB 1.846 65.167 63.200 0.203 0.000 1.021 182 S HN 0.802 nan 8.310 nan 0.000 0.483 183 S N 2.924 118.599 115.700 -0.041 0.000 2.532 183 S HA 0.735 5.205 4.470 -0.000 0.000 0.299 183 S C -1.130 173.582 174.600 0.187 0.000 1.105 183 S CA -0.349 57.900 58.200 0.082 0.000 1.018 183 S CB 1.429 64.763 63.200 0.222 0.000 1.021 183 S HN 0.730 nan 8.310 nan 0.000 0.483 184 T N 4.690 119.265 114.554 0.034 0.000 2.841 184 T HA 0.445 4.795 4.350 -0.000 0.000 0.285 184 T C -1.093 173.373 174.700 -0.391 0.000 0.991 184 T CA -0.417 61.598 62.100 -0.143 0.000 0.966 184 T CB 1.154 69.939 68.868 -0.140 0.000 0.962 184 T HN 0.533 nan 8.240 nan 0.000 0.438 185 L N 4.028 124.757 121.223 -0.823 0.000 2.257 185 L HA 0.545 4.885 4.340 -0.000 0.000 0.290 185 L C -0.108 176.482 176.870 -0.466 0.000 1.044 185 L CA 0.237 54.545 54.840 -0.887 0.000 0.810 185 L CB 0.757 41.945 42.059 -1.451 0.000 1.193 185 L HN 0.566 nan 8.230 nan 0.000 0.425 186 T N 6.726 121.105 114.554 -0.291 0.000 2.767 186 T HA 0.682 5.031 4.350 -0.000 0.000 0.284 186 T C -0.229 174.399 174.700 -0.120 0.000 0.973 186 T CA -0.225 61.766 62.100 -0.182 0.000 0.996 186 T CB 0.635 69.427 68.868 -0.128 0.000 0.927 186 T HN 0.481 nan 8.240 nan 0.000 0.456 187 L N 1.803 122.975 121.223 -0.084 0.000 2.341 187 L HA 0.644 4.983 4.340 -0.000 0.000 0.254 187 L C 0.683 177.557 176.870 0.007 0.000 1.040 187 L CA -1.382 53.454 54.840 -0.006 0.000 0.837 187 L CB 2.153 44.256 42.059 0.074 0.000 1.425 187 L HN 0.612 nan 8.230 nan 0.000 0.414 188 T N -3.309 111.272 114.554 0.046 0.000 2.882 188 T HA 0.186 4.536 4.350 -0.000 0.000 0.287 188 T C 0.727 175.475 174.700 0.080 0.000 1.014 188 T CA -0.574 61.551 62.100 0.042 0.000 1.049 188 T CB 1.616 70.511 68.868 0.045 0.000 1.001 188 T HN 0.725 nan 8.240 nan 0.000 0.525 189 K N 0.280 120.719 120.400 0.065 0.000 2.097 189 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 189 K C 1.676 178.358 176.600 0.137 0.000 1.049 189 K CA 1.744 58.095 56.287 0.106 0.000 0.933 189 K CB -0.348 32.192 32.500 0.066 0.000 0.717 189 K HN 0.757 nan 8.250 nan 0.000 0.442 190 D N 0.654 121.107 120.400 0.087 0.000 2.117 190 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 190 D C 1.487 177.836 176.300 0.081 0.000 0.987 190 D CA 1.362 55.402 54.000 0.066 0.000 0.829 190 D CB 0.167 40.990 40.800 0.039 0.000 0.961 190 D HN 0.312 nan 8.370 nan 0.000 0.460 191 E N -1.013 119.258 120.200 0.119 0.000 2.038 191 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 191 E C 1.947 178.711 176.600 0.273 0.000 1.000 191 E CA 0.963 57.469 56.400 0.177 0.000 0.803 191 E CB -0.338 29.477 29.700 0.192 0.000 0.750 191 E HN 0.424 nan 8.360 nan 0.000 0.448 192 Y N 2.072 122.471 120.300 0.164 0.000 2.165 192 Y HA -0.213 4.337 4.550 -0.000 0.000 0.286 192 Y C 2.003 178.033 175.900 0.217 0.000 1.155 192 Y CA 1.514 59.741 58.100 0.212 0.000 1.164 192 Y CB 0.092 38.586 38.460 0.057 0.000 0.978 192 Y HN -0.068 nan 8.280 nan 0.000 0.513 193 E N 0.111 120.327 120.200 0.026 0.000 2.347 193 E HA -0.144 4.205 4.350 -0.000 0.000 0.196 193 E C 2.074 178.609 176.600 -0.109 0.000 1.008 193 E CA 0.649 57.002 56.400 -0.079 0.000 0.852 193 E CB -0.239 29.479 29.700 0.030 0.000 0.783 193 E HN 0.478 nan 8.360 nan 0.000 0.505 194 R N -0.136 120.292 120.500 -0.119 0.000 2.275 194 R HA -0.004 4.336 4.340 -0.000 0.000 0.199 194 R C 0.372 176.354 176.300 -0.531 0.000 0.989 194 R CA 0.517 56.442 56.100 -0.292 0.000 1.016 194 R CB 0.290 30.390 30.300 -0.333 0.000 0.918 194 R HN 0.118 nan 8.270 nan 0.000 0.473 195 H N -2.486 116.547 119.070 -0.063 0.000 2.894 195 H HA 0.152 4.707 4.556 -0.000 0.000 0.368 195 H C -0.292 174.954 175.328 -0.136 0.000 1.181 195 H CA -0.681 55.290 56.048 -0.129 0.000 1.146 195 H CB 1.958 31.592 29.762 -0.215 0.000 1.839 195 H HN -0.102 nan 8.280 nan 0.000 0.557 196 N N -0.356 118.308 118.700 -0.060 0.000 2.557 196 N HA -0.067 4.673 4.740 -0.000 0.000 0.217 196 N C -0.107 175.330 175.510 -0.121 0.000 1.062 196 N CA 0.221 53.249 53.050 -0.037 0.000 0.863 196 N CB 0.747 39.218 38.487 -0.026 0.000 1.390 196 N HN 0.319 nan 8.380 nan 0.000 0.445 197 S N -0.061 115.448 115.700 -0.318 0.000 2.438 197 S HA 0.374 4.844 4.470 -0.000 0.000 0.293 197 S C -1.530 172.666 174.600 -0.673 0.000 1.141 197 S CA -0.482 57.503 58.200 -0.357 0.000 1.080 197 S CB -0.181 62.885 63.200 -0.223 0.000 0.978 197 S HN 0.217 nan 8.310 nan 0.000 0.479 198 Y N 2.754 122.754 120.300 -0.501 0.000 2.341 198 Y HA 0.449 4.999 4.550 -0.000 0.000 0.338 198 Y C 0.600 176.321 175.900 -0.299 0.000 0.965 198 Y CA -0.653 57.185 58.100 -0.437 0.000 1.108 198 Y CB 2.288 40.291 38.460 -0.763 0.000 1.180 198 Y HN 0.474 nan 8.280 nan 0.000 0.458 199 T N 2.602 117.163 114.554 0.012 0.000 2.861 199 T HA 0.285 4.635 4.350 -0.000 0.000 0.287 199 T C -1.353 173.216 174.700 -0.218 0.000 1.003 199 T CA -0.570 61.486 62.100 -0.072 0.000 0.977 199 T CB 1.183 69.990 68.868 -0.102 0.000 0.996 199 T HN 0.734 nan 8.240 nan 0.000 0.448 200 c N 4.010 122.363 118.600 -0.412 0.000 2.251 200 c HA 0.584 5.154 4.570 -0.000 0.000 0.323 200 c C 0.096 173.925 174.090 -0.434 0.000 1.241 200 c CA -0.502 55.354 56.329 -0.788 0.000 1.601 200 c CB -0.917 41.131 42.510 -0.770 0.000 2.251 200 c HN 0.980 nan 8.230 nan 0.000 0.488 201 E N 4.198 124.165 120.200 -0.389 0.000 2.145 201 E HA 0.631 4.981 4.350 -0.000 0.000 0.270 201 E C -0.726 175.753 176.600 -0.202 0.000 0.906 201 E CA -0.248 56.015 56.400 -0.228 0.000 0.761 201 E CB 1.500 31.105 29.700 -0.158 0.000 1.116 201 E HN 0.875 nan 8.360 nan 0.000 0.408 202 A N 3.752 126.475 122.820 -0.160 0.000 2.271 202 A HA 0.468 4.788 4.320 -0.000 0.000 0.317 202 A C -0.504 177.030 177.584 -0.083 0.000 1.245 202 A CA -0.556 51.397 52.037 -0.139 0.000 0.857 202 A CB 1.365 20.267 19.000 -0.164 0.000 1.175 202 A HN 0.544 nan 8.150 nan 0.000 0.512 203 T N 3.479 117.997 114.554 -0.059 0.000 2.772 203 T HA 0.447 4.797 4.350 -0.000 0.000 0.288 203 T C -0.547 174.164 174.700 0.018 0.000 0.994 203 T CA -0.060 62.027 62.100 -0.022 0.000 0.951 203 T CB 0.096 68.948 68.868 -0.027 0.000 0.933 203 T HN 0.712 nan 8.240 nan 0.000 0.447 204 H N 2.243 121.267 119.070 -0.076 0.000 2.821 204 H HA 0.278 4.834 4.556 -0.000 0.000 0.373 204 H C 0.838 176.157 175.328 -0.016 0.000 1.165 204 H CA -0.828 55.183 56.048 -0.062 0.000 1.154 204 H CB 1.875 31.585 29.762 -0.087 0.000 1.765 204 H HN 0.607 nan 8.280 nan 0.000 0.549 205 K N 0.296 120.393 120.400 -0.507 0.000 2.360 205 K HA -0.092 4.227 4.320 -0.000 0.000 0.201 205 K C 1.194 177.748 176.600 -0.076 0.000 1.046 205 K CA 1.840 57.980 56.287 -0.246 0.000 0.945 205 K CB -0.180 32.169 32.500 -0.252 0.000 0.750 205 K HN 0.480 nan 8.250 nan 0.000 0.464 206 T N -2.259 112.330 114.554 0.058 0.000 3.098 206 T HA -0.030 4.320 4.350 -0.000 0.000 0.266 206 T C 0.619 175.381 174.700 0.102 0.000 1.145 206 T CA 0.325 62.525 62.100 0.165 0.000 1.092 206 T CB -0.054 69.003 68.868 0.315 0.000 0.908 206 T HN 0.193 nan 8.240 nan 0.000 0.526 207 S N 0.024 115.765 115.700 0.068 0.000 2.533 207 S HA 0.439 4.909 4.470 -0.000 0.000 0.271 207 S C 1.036 175.647 174.600 0.017 0.000 1.143 207 S CA -0.079 58.146 58.200 0.042 0.000 0.891 207 S CB 1.599 64.827 63.200 0.046 0.000 1.105 207 S HN 0.368 nan 8.310 nan 0.000 0.468 208 T N 1.048 115.608 114.554 0.011 0.000 2.867 208 T HA 0.106 4.455 4.350 -0.000 0.000 0.268 208 T C 0.777 175.475 174.700 -0.002 0.000 1.057 208 T CA 0.822 62.923 62.100 0.001 0.000 1.136 208 T CB -0.224 68.644 68.868 0.001 0.000 0.874 208 T HN 0.378 nan 8.240 nan 0.000 0.466 209 S N 3.358 119.059 115.700 0.002 0.000 2.508 209 S HA 0.524 4.994 4.470 -0.000 0.000 0.284 209 S C -2.365 172.232 174.600 -0.006 0.000 1.192 209 S CA -1.271 56.926 58.200 -0.004 0.000 1.070 209 S CB 1.435 64.633 63.200 -0.004 0.000 1.004 209 S HN 0.399 nan 8.310 nan 0.000 0.493 210 P HA 0.296 nan 4.420 nan 0.000 0.274 210 P C -0.890 176.391 177.300 -0.032 0.000 1.237 210 P CA -0.371 62.713 63.100 -0.027 0.000 0.793 210 P CB 0.576 32.251 31.700 -0.041 0.000 0.977 211 I N 1.182 121.726 120.570 -0.043 0.000 2.331 211 I HA 0.224 4.394 4.170 -0.000 0.000 0.292 211 I C 0.021 176.095 176.117 -0.072 0.000 0.998 211 I CA -0.796 60.476 61.300 -0.047 0.000 1.267 211 I CB 1.432 39.405 38.000 -0.046 0.000 1.386 211 I HN 0.002 nan 8.210 nan 0.000 0.476 212 V N 6.903 126.778 119.914 -0.064 0.000 2.448 212 V HA 0.482 4.602 4.120 -0.000 0.000 0.295 212 V C -0.198 175.854 176.094 -0.071 0.000 1.025 212 V CA -0.811 61.441 62.300 -0.080 0.000 0.859 212 V CB 1.752 33.535 31.823 -0.066 0.000 0.988 212 V HN 0.547 nan 8.190 nan 0.000 0.431 213 K N 2.780 123.125 120.400 -0.092 0.000 2.397 213 K HA 0.789 5.109 4.320 -0.000 0.000 0.253 213 K C -0.916 175.660 176.600 -0.041 0.000 0.932 213 K CA -0.368 55.882 56.287 -0.061 0.000 0.795 213 K CB 2.317 34.773 32.500 -0.074 0.000 1.159 213 K HN 0.716 nan 8.250 nan 0.000 0.424 214 S N 1.449 117.157 115.700 0.012 0.000 2.651 214 S HA 0.805 5.275 4.470 -0.000 0.000 0.279 214 S C -1.221 173.481 174.600 0.170 0.000 1.148 214 S CA -0.839 57.380 58.200 0.032 0.000 0.837 214 S CB 1.289 64.470 63.200 -0.032 0.000 1.138 214 S HN 0.528 nan 8.310 nan 0.000 0.478 215 F N -0.654 119.355 119.950 0.099 0.000 2.693 215 F HA 0.674 5.201 4.527 -0.000 0.000 0.309 215 F C -1.566 174.331 175.800 0.161 0.000 1.129 215 F CA -0.950 57.113 58.000 0.105 0.000 0.948 215 F CB 0.939 40.000 39.000 0.101 0.000 1.315 215 F HN 0.500 nan 8.300 nan 0.000 0.447 216 N N 1.309 120.215 118.700 0.343 0.000 2.372 216 N HA 0.349 5.088 4.740 -0.000 0.000 0.285 216 N C 0.339 176.095 175.510 0.410 0.000 1.008 216 N CA -0.985 52.196 53.050 0.219 0.000 0.880 216 N CB 2.254 40.812 38.487 0.117 0.000 1.239 216 N HN 0.765 nan 8.380 nan 0.000 0.484 217 R N 2.257 123.005 120.500 0.413 0.000 2.261 217 R HA -0.185 4.155 4.340 -0.000 0.000 0.236 217 R C -0.251 176.173 176.300 0.206 0.000 1.141 217 R CA 1.136 57.457 56.100 0.369 0.000 1.001 217 R CB -0.217 30.171 30.300 0.147 0.000 0.866 217 R HN 0.695 nan 8.270 nan 0.000 0.468 218 N N 0.000 118.795 118.700 0.159 0.000 1.763 218 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 218 N CA 0.000 53.109 53.050 0.099 0.000 0.885 218 N CB 0.000 38.543 38.487 0.094 0.000 1.341 218 N HN 0.000 nan 8.380 nan 0.000 0.667