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 1gn3_1_B DATA FIRST_RESID 2 DATA SEQUENCE AEYTLPDLDW DYGALEPHIS GQINELHHSK HHATYVKGAN DAVAKLEEAR DATA SEQUENCE AKEDHSAILL NEKNLAFNLA GHVNHTIWWK NLSPNGGDKP TGELAAAIAD DATA SEQUENCE AFGSFDKFRA QFHAAATTVQ GSGWAALGWD TLGNKLLIFQ VYDQQTNFPL DATA SEQUENCE GIVPLLLLDM WEHAFYLQYK NVKVDFAKAF WNVVNWADVQ SRYAAATS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.493 177.584 -0.152 0.000 1.274 2 A CA 0.000 51.981 52.037 -0.094 0.000 0.836 2 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 3 E N -0.542 119.595 120.200 -0.106 0.000 2.280 3 E HA 0.525 4.878 4.350 0.005 0.000 0.261 3 E C -1.271 175.224 176.600 -0.176 0.000 1.088 3 E CA -0.465 55.866 56.400 -0.114 0.000 0.915 3 E CB 0.529 30.228 29.700 -0.001 0.000 1.141 3 E HN 0.455 nan 8.360 nan 0.000 0.433 4 Y N 0.634 120.987 120.300 0.089 0.000 2.326 4 Y HA 0.191 4.744 4.550 0.004 0.000 0.333 4 Y C 0.907 176.876 175.900 0.115 0.000 1.240 4 Y CA 0.165 58.368 58.100 0.171 0.000 1.365 4 Y CB 1.300 39.895 38.460 0.225 0.000 1.289 4 Y HN 0.438 nan 8.280 nan 0.000 0.548 5 T N 0.667 115.392 114.554 0.286 0.000 2.909 5 T HA 0.460 4.812 4.350 0.005 0.000 0.299 5 T C -1.307 173.440 174.700 0.078 0.000 1.073 5 T CA -1.070 61.098 62.100 0.114 0.000 0.999 5 T CB 1.210 70.119 68.868 0.070 0.000 1.098 5 T HN 0.533 nan 8.240 nan 0.000 0.477 6 L N 4.559 125.749 121.223 -0.056 0.000 2.410 6 L HA 0.488 4.831 4.340 0.005 0.000 0.273 6 L C -2.008 174.801 176.870 -0.102 0.000 1.144 6 L CA -1.101 53.624 54.840 -0.192 0.000 0.863 6 L CB 0.257 42.130 42.059 -0.309 0.000 1.140 6 L HN 0.578 nan 8.230 nan 0.000 0.463 7 P HA 0.176 nan 4.420 nan 0.000 0.279 7 P C -1.274 176.043 177.300 0.028 0.000 1.252 7 P CA -0.512 62.600 63.100 0.020 0.000 0.811 7 P CB 0.879 32.640 31.700 0.101 0.000 1.035 8 D N 0.972 121.345 120.400 -0.044 0.000 2.302 8 D HA 0.238 4.880 4.640 0.005 0.000 0.248 8 D C 0.385 176.496 176.300 -0.315 0.000 1.094 8 D CA -0.119 53.783 54.000 -0.163 0.000 0.897 8 D CB 1.087 41.803 40.800 -0.139 0.000 1.200 8 D HN 0.237 nan 8.370 nan 0.000 0.429 9 L N 1.510 122.387 121.223 -0.577 0.000 2.418 9 L HA 0.121 4.463 4.340 0.005 0.000 0.265 9 L C 0.960 177.460 176.870 -0.615 0.000 1.143 9 L CA -0.437 53.933 54.840 -0.782 0.000 0.809 9 L CB 0.553 41.867 42.059 -1.242 0.000 1.124 9 L HN 0.215 nan 8.230 nan 0.000 0.456 10 D N 1.250 121.267 120.400 -0.637 0.000 2.325 10 D HA 0.092 4.735 4.640 0.005 0.000 0.234 10 D C -0.293 175.963 176.300 -0.074 0.000 1.122 10 D CA 0.450 54.311 54.000 -0.232 0.000 0.850 10 D CB 0.149 40.966 40.800 0.028 0.000 0.921 10 D HN 0.377 nan 8.370 nan 0.000 0.513 11 W N -0.646 120.623 121.300 -0.052 0.000 2.989 11 W HA 0.309 4.969 4.660 0.001 0.000 0.344 11 W C -1.064 175.401 176.519 -0.090 0.000 1.233 11 W CA -0.997 56.321 57.345 -0.044 0.000 1.187 11 W CB 0.005 29.470 29.460 0.007 0.000 1.443 11 W HN -0.298 nan 8.180 nan 0.000 0.573 12 D N 0.444 121.034 120.400 0.316 0.000 2.389 12 D HA 0.102 4.745 4.640 0.005 0.000 0.247 12 D C 1.066 177.587 176.300 0.368 0.000 1.128 12 D CA 0.109 54.193 54.000 0.140 0.000 0.884 12 D CB 0.712 41.584 40.800 0.119 0.000 1.194 12 D HN 0.218 nan 8.370 nan 0.000 0.441 13 Y N 2.251 122.646 120.300 0.158 0.000 2.172 13 Y HA -0.142 4.412 4.550 0.006 0.000 0.280 13 Y C 2.400 178.471 175.900 0.284 0.000 1.209 13 Y CA 1.659 59.886 58.100 0.210 0.000 1.171 13 Y CB -0.828 37.690 38.460 0.098 0.000 0.965 13 Y HN 0.605 nan 8.280 nan 0.000 0.520 14 G N -1.690 107.320 108.800 0.350 0.000 3.042 14 G HA2 0.215 4.177 3.960 0.005 0.000 0.212 14 G HA3 0.215 4.177 3.960 0.005 0.000 0.212 14 G C 1.793 176.795 174.900 0.171 0.000 1.166 14 G CA 0.421 45.668 45.100 0.244 0.000 0.767 14 G HN 0.439 nan 8.290 nan 0.000 0.546 15 A N 0.995 123.927 122.820 0.188 0.000 2.009 15 A HA -0.117 4.206 4.320 0.005 0.000 0.222 15 A C 2.138 179.671 177.584 -0.085 0.000 1.175 15 A CA 1.320 53.377 52.037 0.033 0.000 0.651 15 A CB -0.292 18.713 19.000 0.008 0.000 0.815 15 A HN 0.430 nan 8.150 nan 0.000 0.459 16 L N -0.117 121.060 121.223 -0.077 0.000 2.591 16 L HA 0.058 4.400 4.340 0.005 0.000 0.228 16 L C 0.494 177.412 176.870 0.079 0.000 1.133 16 L CA -0.300 54.515 54.840 -0.042 0.000 0.880 16 L CB -0.424 41.584 42.059 -0.086 0.000 1.033 16 L HN 0.362 nan 8.230 nan 0.000 0.450 17 E N 1.791 122.033 120.200 0.071 0.000 2.392 17 E HA 0.051 4.404 4.350 0.005 0.000 0.256 17 E C -1.528 175.037 176.600 -0.059 0.000 1.145 17 E CA -1.268 55.158 56.400 0.043 0.000 0.929 17 E CB 0.312 30.036 29.700 0.040 0.000 0.998 17 E HN -0.030 nan 8.360 nan 0.000 0.442 18 P HA -0.018 nan 4.420 nan 0.000 0.251 18 P C 0.721 178.029 177.300 0.014 0.000 1.223 18 P CA 0.656 63.707 63.100 -0.081 0.000 0.796 18 P CB 0.146 31.768 31.700 -0.131 0.000 1.068 19 H N 0.459 119.622 119.070 0.155 0.000 2.394 19 H HA -0.014 4.544 4.556 0.004 0.000 0.297 19 H C 0.924 176.474 175.328 0.370 0.000 1.113 19 H CA 0.988 57.182 56.048 0.243 0.000 1.277 19 H CB -0.072 29.789 29.762 0.166 0.000 1.370 19 H HN 0.254 nan 8.280 nan 0.000 0.506 20 I N 0.858 121.674 120.570 0.410 0.000 2.534 20 I HA 0.037 4.210 4.170 0.005 0.000 0.288 20 I C -0.105 176.202 176.117 0.317 0.000 1.077 20 I CA -0.727 60.842 61.300 0.450 0.000 1.051 20 I CB 2.280 40.559 38.000 0.465 0.000 1.234 20 I HN -0.011 nan 8.210 nan 0.000 0.425 21 S N 4.107 119.971 115.700 0.273 0.000 2.533 21 S HA 0.135 4.608 4.470 0.005 0.000 0.282 21 S C 1.374 176.100 174.600 0.210 0.000 1.304 21 S CA 0.190 58.506 58.200 0.192 0.000 1.063 21 S CB 1.381 64.656 63.200 0.124 0.000 0.881 21 S HN 0.880 nan 8.310 nan 0.000 0.493 22 G N 2.691 111.603 108.800 0.188 0.000 2.505 22 G HA2 -0.336 3.627 3.960 0.005 0.000 0.220 22 G HA3 -0.336 3.627 3.960 0.005 0.000 0.220 22 G C 1.223 176.215 174.900 0.152 0.000 1.145 22 G CA 1.183 46.410 45.100 0.212 0.000 0.761 22 G HN 0.887 nan 8.290 nan 0.000 0.571 23 Q N 0.038 119.911 119.800 0.121 0.000 2.062 23 Q HA -0.196 4.147 4.340 0.005 0.000 0.209 23 Q C 2.546 178.593 176.000 0.078 0.000 0.996 23 Q CA 1.992 57.846 55.803 0.086 0.000 0.859 23 Q CB -0.288 28.496 28.738 0.078 0.000 0.920 23 Q HN 0.602 nan 8.270 nan 0.000 0.415 24 I N 0.773 121.416 120.570 0.121 0.000 2.127 24 I HA -0.322 3.851 4.170 0.005 0.000 0.241 24 I C 2.132 178.374 176.117 0.209 0.000 1.075 24 I CA 1.177 62.564 61.300 0.145 0.000 1.334 24 I CB -0.617 37.488 38.000 0.175 0.000 1.040 24 I HN 0.313 nan 8.210 nan 0.000 0.405 25 N N 0.702 119.559 118.700 0.261 0.000 2.091 25 N HA -0.263 4.480 4.740 0.005 0.000 0.193 25 N C 1.725 177.129 175.510 -0.178 0.000 1.021 25 N CA 1.617 54.836 53.050 0.282 0.000 0.862 25 N CB -0.368 38.353 38.487 0.391 0.000 1.018 25 N HN 0.471 nan 8.380 nan 0.000 0.429 26 E N 0.701 120.610 120.200 -0.486 0.000 2.007 26 E HA -0.113 4.240 4.350 0.005 0.000 0.194 26 E C 2.157 178.631 176.600 -0.210 0.000 0.999 26 E CA 0.889 56.800 56.400 -0.816 0.000 0.811 26 E CB -0.238 29.229 29.700 -0.387 0.000 0.762 26 E HN 0.218 nan 8.360 nan 0.000 0.450 27 L N 0.192 121.404 121.223 -0.018 0.000 2.021 27 L HA -0.291 4.052 4.340 0.005 0.000 0.215 27 L C 2.722 179.755 176.870 0.271 0.000 1.074 27 L CA 1.989 56.894 54.840 0.108 0.000 0.760 27 L CB -0.669 41.469 42.059 0.131 0.000 0.889 27 L HN 0.424 nan 8.230 nan 0.000 0.433 28 H N -1.575 117.605 119.070 0.184 0.000 2.253 28 H HA -0.252 4.306 4.556 0.004 0.000 0.296 28 H C 2.443 178.005 175.328 0.388 0.000 1.074 28 H CA 1.853 58.057 56.048 0.260 0.000 1.263 28 H CB 0.057 30.087 29.762 0.447 0.000 1.363 28 H HN 0.371 nan 8.280 nan 0.000 0.489 29 H N 0.223 119.497 119.070 0.340 0.000 2.253 29 H HA -0.141 4.419 4.556 0.007 0.000 0.296 29 H C 2.563 177.925 175.328 0.057 0.000 1.067 29 H CA 2.224 58.333 56.048 0.102 0.000 1.245 29 H CB -0.264 29.284 29.762 -0.357 0.000 1.364 29 H HN 0.454 nan 8.280 nan 0.000 0.494 30 S N 0.167 115.925 115.700 0.098 0.000 2.442 30 S HA -0.066 4.407 4.470 0.005 0.000 0.236 30 S C 1.739 176.311 174.600 -0.046 0.000 1.007 30 S CA 0.832 59.051 58.200 0.032 0.000 0.965 30 S CB 0.138 63.418 63.200 0.133 0.000 0.773 30 S HN 0.275 nan 8.310 nan 0.000 0.504 31 K N 0.916 121.296 120.400 -0.033 0.000 2.253 31 K HA 0.259 4.582 4.320 0.005 0.000 0.225 31 K C 2.191 178.643 176.600 -0.248 0.000 1.037 31 K CA 0.953 57.149 56.287 -0.153 0.000 0.928 31 K CB -1.283 31.097 32.500 -0.200 0.000 1.057 31 K HN 0.452 nan 8.250 nan 0.000 0.462 32 H N 0.404 119.352 119.070 -0.203 0.000 2.290 32 H HA -0.147 4.412 4.556 0.004 0.000 0.298 32 H C 2.295 177.373 175.328 -0.416 0.000 1.087 32 H CA 2.030 57.845 56.048 -0.389 0.000 1.291 32 H CB -0.264 29.236 29.762 -0.438 0.000 1.369 32 H HN 0.436 nan 8.280 nan 0.000 0.492 33 H N 0.571 119.539 119.070 -0.170 0.000 2.270 33 H HA -0.101 4.458 4.556 0.005 0.000 0.299 33 H C 2.439 177.664 175.328 -0.172 0.000 1.077 33 H CA 1.381 57.375 56.048 -0.090 0.000 1.294 33 H CB -0.008 29.791 29.762 0.061 0.000 1.371 33 H HN 0.341 nan 8.280 nan 0.000 0.491 34 A N -0.281 122.518 122.820 -0.035 0.000 1.944 34 A HA -0.350 3.973 4.320 0.005 0.000 0.222 34 A C 2.429 179.927 177.584 -0.143 0.000 1.237 34 A CA 2.752 54.706 52.037 -0.137 0.000 0.668 34 A CB -1.443 17.463 19.000 -0.156 0.000 0.830 34 A HN 0.609 nan 8.150 nan 0.000 0.471 35 T N -1.620 112.793 114.554 -0.235 0.000 2.701 35 T HA -0.108 4.244 4.350 0.005 0.000 0.263 35 T C 1.750 176.303 174.700 -0.246 0.000 1.040 35 T CA 1.697 63.621 62.100 -0.293 0.000 1.147 35 T CB -0.471 68.119 68.868 -0.463 0.000 0.865 35 T HN 0.544 nan 8.240 nan 0.000 0.426 36 Y N 1.238 121.451 120.300 -0.144 0.000 2.193 36 Y HA -0.110 4.443 4.550 0.004 0.000 0.285 36 Y C 2.552 178.330 175.900 -0.204 0.000 1.166 36 Y CA 0.051 58.041 58.100 -0.183 0.000 1.181 36 Y CB -1.279 37.024 38.460 -0.261 0.000 0.976 36 Y HN 0.016 nan 8.280 nan 0.000 0.520 37 V N 0.337 120.187 119.914 -0.106 0.000 2.490 37 V HA -0.304 3.818 4.120 0.005 0.000 0.250 37 V C 2.330 178.371 176.094 -0.089 0.000 1.061 37 V CA 2.271 64.403 62.300 -0.279 0.000 1.064 37 V CB -0.539 31.094 31.823 -0.316 0.000 0.670 37 V HN 0.415 nan 8.190 nan 0.000 0.461 38 K N 0.412 120.777 120.400 -0.059 0.000 2.137 38 K HA 0.030 4.353 4.320 0.005 0.000 0.202 38 K C 2.145 178.753 176.600 0.013 0.000 1.052 38 K CA 1.380 57.657 56.287 -0.016 0.000 0.961 38 K CB -0.547 31.934 32.500 -0.031 0.000 0.741 38 K HN 0.320 nan 8.250 nan 0.000 0.452 39 G N 0.857 109.665 108.800 0.014 0.000 2.446 39 G HA2 -0.300 3.663 3.960 0.005 0.000 0.217 39 G HA3 -0.300 3.663 3.960 0.005 0.000 0.217 39 G C 1.622 176.555 174.900 0.055 0.000 1.168 39 G CA 1.037 46.173 45.100 0.059 0.000 0.771 39 G HN 0.459 nan 8.290 nan 0.000 0.551 40 A N 1.641 124.467 122.820 0.011 0.000 1.870 40 A HA -0.252 4.071 4.320 0.005 0.000 0.219 40 A C 2.308 179.938 177.584 0.077 0.000 1.224 40 A CA 2.251 54.247 52.037 -0.068 0.000 0.650 40 A CB -0.828 18.009 19.000 -0.272 0.000 0.836 40 A HN 0.366 nan 8.150 nan 0.000 0.454 41 N N 0.347 119.148 118.700 0.168 0.000 2.137 41 N HA -0.147 4.596 4.740 0.005 0.000 0.190 41 N C 1.251 176.838 175.510 0.129 0.000 1.017 41 N CA 1.645 54.822 53.050 0.212 0.000 0.859 41 N CB -0.518 38.072 38.487 0.172 0.000 1.002 41 N HN 0.533 nan 8.380 nan 0.000 0.428 42 D N 0.802 121.255 120.400 0.089 0.000 2.075 42 D HA -0.016 4.627 4.640 0.005 0.000 0.196 42 D C 1.939 178.287 176.300 0.080 0.000 0.985 42 D CA 1.319 55.362 54.000 0.072 0.000 0.834 42 D CB -0.676 40.157 40.800 0.056 0.000 0.987 42 D HN 0.162 nan 8.370 nan 0.000 0.452 43 A N 0.971 123.840 122.820 0.082 0.000 1.971 43 A HA -0.230 4.093 4.320 0.005 0.000 0.222 43 A C 2.561 180.199 177.584 0.091 0.000 1.182 43 A CA 1.804 53.892 52.037 0.084 0.000 0.649 43 A CB -1.014 18.037 19.000 0.085 0.000 0.818 43 A HN 0.163 nan 8.150 nan 0.000 0.458 44 V N -0.415 119.567 119.914 0.113 0.000 2.287 44 V HA -0.307 3.816 4.120 0.005 0.000 0.248 44 V C 3.076 179.229 176.094 0.098 0.000 1.053 44 V CA 2.203 64.579 62.300 0.127 0.000 1.027 44 V CB -1.266 30.670 31.823 0.188 0.000 0.646 44 V HN 0.685 nan 8.190 nan 0.000 0.447 45 A N -0.542 122.332 122.820 0.089 0.000 1.892 45 A HA -0.247 4.076 4.320 0.005 0.000 0.218 45 A C 2.292 179.912 177.584 0.061 0.000 1.188 45 A CA 1.948 54.027 52.037 0.069 0.000 0.631 45 A CB -0.439 18.598 19.000 0.062 0.000 0.822 45 A HN 0.461 nan 8.150 nan 0.000 0.447 46 K N -0.336 120.103 120.400 0.065 0.000 2.057 46 K HA 0.029 4.352 4.320 0.005 0.000 0.206 46 K C 1.946 178.591 176.600 0.075 0.000 1.050 46 K CA 0.941 57.265 56.287 0.062 0.000 0.935 46 K CB -0.578 31.957 32.500 0.060 0.000 0.715 46 K HN 0.545 nan 8.250 nan 0.000 0.439 47 L N 0.851 122.126 121.223 0.087 0.000 2.083 47 L HA -0.194 4.149 4.340 0.005 0.000 0.209 47 L C 2.500 179.436 176.870 0.109 0.000 1.083 47 L CA 1.212 56.117 54.840 0.110 0.000 0.752 47 L CB -0.377 41.737 42.059 0.091 0.000 0.899 47 L HN 0.289 nan 8.230 nan 0.000 0.433 48 E N 0.207 120.455 120.200 0.080 0.000 2.058 48 E HA -0.297 4.056 4.350 0.005 0.000 0.194 48 E C 2.130 178.761 176.600 0.051 0.000 0.997 48 E CA 1.612 58.050 56.400 0.064 0.000 0.801 48 E CB 0.069 29.800 29.700 0.052 0.000 0.746 48 E HN 0.400 nan 8.360 nan 0.000 0.450 49 E N -0.556 119.671 120.200 0.044 0.000 2.107 49 E HA -0.155 4.198 4.350 0.005 0.000 0.191 49 E C 1.914 178.515 176.600 0.002 0.000 0.982 49 E CA 0.714 57.127 56.400 0.022 0.000 0.809 49 E CB -0.060 29.652 29.700 0.021 0.000 0.756 49 E HN 0.302 nan 8.360 nan 0.000 0.459 50 A N 1.771 124.604 122.820 0.023 0.000 1.865 50 A HA -0.214 4.109 4.320 0.005 0.000 0.217 50 A C 2.155 179.616 177.584 -0.206 0.000 1.191 50 A CA 1.653 53.656 52.037 -0.057 0.000 0.623 50 A CB -0.514 18.571 19.000 0.142 0.000 0.826 50 A HN 0.202 nan 8.150 nan 0.000 0.444 51 R N -0.418 120.093 120.500 0.019 0.000 2.096 51 R HA -0.033 4.310 4.340 0.005 0.000 0.235 51 R C 2.330 178.619 176.300 -0.018 0.000 1.127 51 R CA 1.160 57.284 56.100 0.041 0.000 0.968 51 R CB -0.519 29.886 30.300 0.174 0.000 0.861 51 R HN 0.486 nan 8.270 nan 0.000 0.440 52 A N 1.457 124.273 122.820 -0.008 0.000 2.067 52 A HA -0.103 4.220 4.320 0.005 0.000 0.219 52 A C 1.609 179.172 177.584 -0.035 0.000 1.158 52 A CA 1.112 53.142 52.037 -0.011 0.000 0.661 52 A CB -0.022 18.978 19.000 0.001 0.000 0.801 52 A HN 0.181 nan 8.150 nan 0.000 0.452 53 K N -0.403 119.956 120.400 -0.068 0.000 2.373 53 K HA 0.114 4.436 4.320 0.005 0.000 0.202 53 K C -0.529 176.002 176.600 -0.114 0.000 1.025 53 K CA -0.018 56.225 56.287 -0.074 0.000 1.115 53 K CB 0.373 32.834 32.500 -0.065 0.000 0.858 53 K HN 0.414 nan 8.250 nan 0.000 0.525 54 E N 1.685 121.787 120.200 -0.163 0.000 2.365 54 E HA -0.234 4.118 4.350 0.005 0.000 0.237 54 E C -0.689 175.760 176.600 -0.253 0.000 1.238 54 E CA 1.011 57.288 56.400 -0.204 0.000 0.718 54 E CB -1.182 28.470 29.700 -0.079 0.000 1.218 54 E HN 0.340 nan 8.360 nan 0.000 0.387 55 D N -0.104 120.086 120.400 -0.350 0.000 2.446 55 D HA 0.137 4.779 4.640 0.005 0.000 0.251 55 D C -0.222 175.906 176.300 -0.287 0.000 1.137 55 D CA -0.517 53.345 54.000 -0.229 0.000 0.890 55 D CB 0.478 41.208 40.800 -0.116 0.000 1.071 55 D HN 0.057 nan 8.370 nan 0.000 0.528 56 H N 2.261 121.337 119.070 0.011 0.000 2.539 56 H HA 0.157 4.716 4.556 0.005 0.000 0.293 56 H C 1.385 176.719 175.328 0.011 0.000 1.156 56 H CA 0.086 56.141 56.048 0.012 0.000 1.012 56 H CB 0.335 30.105 29.762 0.012 0.000 1.600 56 H HN 0.423 nan 8.280 nan 0.000 0.538 57 S N -0.139 115.606 115.700 0.075 0.000 2.382 57 S HA -0.094 4.378 4.470 0.005 0.000 0.228 57 S C 1.936 176.570 174.600 0.057 0.000 1.027 57 S CA 0.750 58.983 58.200 0.055 0.000 0.991 57 S CB 0.069 63.285 63.200 0.026 0.000 0.823 57 S HN 0.358 nan 8.310 nan 0.000 0.469 58 A N 0.511 123.369 122.820 0.063 0.000 2.462 58 A HA 0.507 4.830 4.320 0.005 0.000 0.261 58 A C 1.482 179.105 177.584 0.066 0.000 1.323 58 A CA -0.287 51.783 52.037 0.054 0.000 0.913 58 A CB -0.777 18.250 19.000 0.045 0.000 1.028 58 A HN 0.442 nan 8.150 nan 0.000 0.511 59 I N -0.471 120.149 120.570 0.084 0.000 2.185 59 I HA -0.308 3.865 4.170 0.005 0.000 0.246 59 I C 2.073 178.210 176.117 0.033 0.000 1.088 59 I CA 1.784 63.120 61.300 0.061 0.000 1.347 59 I CB -0.082 37.932 38.000 0.023 0.000 1.041 59 I HN 0.492 nan 8.210 nan 0.000 0.415 60 L N -0.614 120.626 121.223 0.028 0.000 2.042 60 L HA -0.211 4.132 4.340 0.005 0.000 0.210 60 L C 2.297 179.182 176.870 0.025 0.000 1.076 60 L CA 1.785 56.637 54.840 0.020 0.000 0.749 60 L CB -0.382 41.686 42.059 0.015 0.000 0.893 60 L HN 0.434 nan 8.230 nan 0.000 0.432 61 L N -0.593 120.649 121.223 0.031 0.000 2.179 61 L HA -0.102 4.241 4.340 0.005 0.000 0.208 61 L C 1.875 178.773 176.870 0.046 0.000 1.096 61 L CA 1.725 56.586 54.840 0.034 0.000 0.779 61 L CB -0.673 41.404 42.059 0.030 0.000 0.922 61 L HN 0.299 nan 8.230 nan 0.000 0.443 62 N N -0.835 117.896 118.700 0.052 0.000 2.270 62 N HA -0.128 4.615 4.740 0.005 0.000 0.181 62 N C 1.368 176.913 175.510 0.059 0.000 1.016 62 N CA 1.016 54.102 53.050 0.061 0.000 0.870 62 N CB 0.024 38.554 38.487 0.072 0.000 0.979 62 N HN 0.400 nan 8.380 nan 0.000 0.431 63 E N 1.130 121.357 120.200 0.045 0.000 2.208 63 E HA -0.142 4.211 4.350 0.005 0.000 0.193 63 E C 1.641 178.274 176.600 0.055 0.000 0.988 63 E CA 0.678 57.102 56.400 0.040 0.000 0.828 63 E CB 0.056 29.767 29.700 0.019 0.000 0.763 63 E HN 0.386 nan 8.360 nan 0.000 0.478 64 K N 0.887 121.321 120.400 0.057 0.000 2.116 64 K HA -0.051 4.271 4.320 0.005 0.000 0.203 64 K C 1.702 178.378 176.600 0.127 0.000 1.052 64 K CA 0.836 57.169 56.287 0.076 0.000 0.952 64 K CB 0.201 32.730 32.500 0.048 0.000 0.729 64 K HN -0.075 nan 8.250 nan 0.000 0.446 65 N N 1.202 119.970 118.700 0.115 0.000 2.250 65 N HA -0.134 4.608 4.740 0.005 0.000 0.181 65 N C 1.792 177.395 175.510 0.155 0.000 1.017 65 N CA 0.788 53.937 53.050 0.165 0.000 0.866 65 N CB -0.179 38.383 38.487 0.125 0.000 0.985 65 N HN 0.200 nan 8.380 nan 0.000 0.429 66 L N 0.848 122.133 121.223 0.103 0.000 2.131 66 L HA -0.023 4.319 4.340 0.005 0.000 0.210 66 L C 2.052 178.958 176.870 0.061 0.000 1.092 66 L CA 1.340 56.224 54.840 0.074 0.000 0.759 66 L CB -0.353 41.744 42.059 0.064 0.000 0.903 66 L HN 0.071 nan 8.230 nan 0.000 0.435 67 A N -0.385 122.488 122.820 0.088 0.000 1.841 67 A HA -0.223 4.100 4.320 0.005 0.000 0.214 67 A C 2.213 179.858 177.584 0.102 0.000 1.195 67 A CA 1.664 53.749 52.037 0.080 0.000 0.611 67 A CB -1.259 17.789 19.000 0.080 0.000 0.835 67 A HN 0.551 nan 8.150 nan 0.000 0.443 68 F N 1.651 121.627 119.950 0.044 0.000 2.120 68 F HA -0.219 4.311 4.527 0.005 0.000 0.300 68 F C 2.069 177.904 175.800 0.057 0.000 1.095 68 F CA 2.237 60.280 58.000 0.073 0.000 1.249 68 F CB -0.142 38.931 39.000 0.122 0.000 0.995 68 F HN 0.253 nan 8.300 nan 0.000 0.480 69 N N 0.238 118.922 118.700 -0.026 0.000 2.368 69 N HA -0.084 4.658 4.740 0.005 0.000 0.176 69 N C 1.920 177.323 175.510 -0.178 0.000 1.021 69 N CA 1.040 54.018 53.050 -0.120 0.000 0.888 69 N CB -0.369 38.166 38.487 0.080 0.000 0.995 69 N HN 0.339 nan 8.380 nan 0.000 0.437 70 L N 1.632 122.757 121.223 -0.164 0.000 2.131 70 L HA -0.020 4.323 4.340 0.005 0.000 0.210 70 L C 2.188 178.934 176.870 -0.207 0.000 1.092 70 L CA 1.248 55.950 54.840 -0.230 0.000 0.759 70 L CB -0.465 41.461 42.059 -0.221 0.000 0.903 70 L HN 0.045 nan 8.230 nan 0.000 0.435 71 A N -0.461 122.228 122.820 -0.218 0.000 1.855 71 A HA -0.005 4.317 4.320 0.005 0.000 0.215 71 A C 2.339 179.665 177.584 -0.429 0.000 1.191 71 A CA 1.339 53.221 52.037 -0.258 0.000 0.613 71 A CB -1.594 17.318 19.000 -0.148 0.000 0.829 71 A HN 0.491 nan 8.150 nan 0.000 0.442 72 G N -1.434 106.967 108.800 -0.666 0.000 2.432 72 G HA2 -0.287 3.676 3.960 0.005 0.000 0.219 72 G HA3 -0.287 3.676 3.960 0.005 0.000 0.219 72 G C 1.557 176.149 174.900 -0.513 0.000 1.135 72 G CA 1.428 45.964 45.100 -0.941 0.000 0.767 72 G HN 0.659 nan 8.290 nan 0.000 0.550 73 H N 0.715 119.519 119.070 -0.443 0.000 2.293 73 H HA -0.021 4.538 4.556 0.004 0.000 0.300 73 H C 2.640 177.867 175.328 -0.169 0.000 1.082 73 H CA 1.463 57.379 56.048 -0.219 0.000 1.308 73 H CB -0.566 29.125 29.762 -0.119 0.000 1.375 73 H HN 0.101 nan 8.280 nan 0.000 0.495 74 V N 1.917 121.681 119.914 -0.250 0.000 2.287 74 V HA -0.323 3.800 4.120 0.005 0.000 0.248 74 V C 2.247 178.147 176.094 -0.325 0.000 1.053 74 V CA 2.131 64.255 62.300 -0.293 0.000 1.027 74 V CB -0.501 31.169 31.823 -0.255 0.000 0.646 74 V HN 0.606 nan 8.190 nan 0.000 0.447 75 N N 0.035 118.425 118.700 -0.517 0.000 2.120 75 N HA -0.203 4.539 4.740 0.005 0.000 0.188 75 N C 1.698 176.861 175.510 -0.578 0.000 1.024 75 N CA 1.937 54.513 53.050 -0.790 0.000 0.852 75 N CB -0.746 36.787 38.487 -1.590 0.000 1.003 75 N HN 0.607 nan 8.380 nan 0.000 0.424 76 H N 0.347 119.197 119.070 -0.367 0.000 2.456 76 H HA 0.031 4.589 4.556 0.004 0.000 0.296 76 H C 1.883 177.195 175.328 -0.028 0.000 1.079 76 H CA 1.678 57.561 56.048 -0.275 0.000 1.322 76 H CB -0.197 29.228 29.762 -0.562 0.000 1.388 76 H HN 0.206 nan 8.280 nan 0.000 0.538 77 T N 0.334 115.084 114.554 0.327 0.000 2.643 77 T HA -0.138 4.215 4.350 0.005 0.000 0.264 77 T C 2.095 176.971 174.700 0.293 0.000 1.045 77 T CA 1.548 63.948 62.100 0.500 0.000 1.155 77 T CB -0.293 68.731 68.868 0.259 0.000 0.863 77 T HN 0.233 nan 8.240 nan 0.000 0.420 78 I N 0.485 121.124 120.570 0.115 0.000 2.361 78 I HA -0.158 4.015 4.170 0.005 0.000 0.251 78 I C 2.409 178.627 176.117 0.169 0.000 1.133 78 I CA 1.057 62.418 61.300 0.103 0.000 1.413 78 I CB -0.346 37.657 38.000 0.006 0.000 1.073 78 I HN 0.482 nan 8.210 nan 0.000 0.424 79 W N 1.459 122.703 121.300 -0.092 0.000 2.338 79 W HA -0.251 4.413 4.660 0.007 0.000 0.304 79 W C 1.990 178.535 176.519 0.043 0.000 1.212 79 W CA 1.483 58.790 57.345 -0.063 0.000 1.264 79 W CB -0.651 28.689 29.460 -0.200 0.000 1.142 79 W HN 0.187 nan 8.180 nan 0.000 0.512 80 W N 1.120 122.617 121.300 0.329 0.000 2.333 80 W HA -0.207 4.456 4.660 0.005 0.000 0.316 80 W C 2.545 179.153 176.519 0.149 0.000 1.215 80 W CA 1.097 58.551 57.345 0.182 0.000 1.278 80 W CB -0.994 28.581 29.460 0.192 0.000 1.154 80 W HN -0.335 nan 8.180 nan 0.000 0.486 81 K N 0.432 121.033 120.400 0.336 0.000 2.152 81 K HA -0.149 4.174 4.320 0.005 0.000 0.206 81 K C 1.341 178.027 176.600 0.142 0.000 1.048 81 K CA 1.340 57.762 56.287 0.226 0.000 0.933 81 K CB -0.803 31.800 32.500 0.172 0.000 0.721 81 K HN 0.466 nan 8.250 nan 0.000 0.447 82 N N 0.181 118.928 118.700 0.079 0.000 2.409 82 N HA -0.012 4.731 4.740 0.005 0.000 0.179 82 N C 0.353 175.805 175.510 -0.096 0.000 1.032 82 N CA -0.037 52.996 53.050 -0.028 0.000 0.898 82 N CB 0.190 38.669 38.487 -0.012 0.000 0.971 82 N HN 0.040 nan 8.380 nan 0.000 0.441 83 L N 0.265 121.465 121.223 -0.037 0.000 2.418 83 L HA 0.293 4.636 4.340 0.005 0.000 0.265 83 L C 0.179 177.048 176.870 -0.002 0.000 1.143 83 L CA -0.128 54.665 54.840 -0.077 0.000 0.809 83 L CB 1.479 43.555 42.059 0.028 0.000 1.124 83 L HN -0.092 nan 8.230 nan 0.000 0.456 84 S N 0.923 116.483 115.700 -0.233 0.000 2.542 84 S HA 0.397 4.870 4.470 0.005 0.000 0.276 84 S C -2.304 172.081 174.600 -0.358 0.000 1.148 84 S CA -0.880 57.156 58.200 -0.274 0.000 0.886 84 S CB 1.862 65.016 63.200 -0.077 0.000 1.109 84 S HN 0.323 nan 8.310 nan 0.000 0.458 85 P HA 0.050 nan 4.420 nan 0.000 0.218 85 P C 0.350 177.577 177.300 -0.123 0.000 1.152 85 P CA 1.009 63.944 63.100 -0.275 0.000 0.826 85 P CB -0.056 31.485 31.700 -0.265 0.000 0.790 86 N N -0.016 118.637 118.700 -0.079 0.000 2.375 86 N HA 0.115 4.858 4.740 0.005 0.000 0.220 86 N C 1.064 176.565 175.510 -0.015 0.000 1.170 86 N CA 0.245 53.279 53.050 -0.026 0.000 0.833 86 N CB -0.280 38.207 38.487 -0.001 0.000 1.069 86 N HN 0.149 nan 8.380 nan 0.000 0.479 87 G N -0.878 107.894 108.800 -0.046 0.000 2.525 87 G HA2 0.620 4.583 3.960 0.005 0.000 0.287 87 G HA3 0.620 4.583 3.960 0.005 0.000 0.287 87 G C 0.409 175.322 174.900 0.022 0.000 1.350 87 G CA 0.135 45.223 45.100 -0.021 0.000 1.039 87 G HN 0.384 nan 8.290 nan 0.000 0.513 88 G N -1.421 107.449 108.800 0.117 0.000 2.373 88 G HA2 0.360 4.323 3.960 0.005 0.000 0.634 88 G HA3 0.360 4.323 3.960 0.005 0.000 0.634 88 G C -0.208 174.824 174.900 0.220 0.000 1.267 88 G CA 0.595 45.789 45.100 0.156 0.000 1.008 88 G HN 1.334 nan 8.290 nan 0.000 0.497 89 D N -0.731 119.725 120.400 0.092 0.000 3.685 89 D HA -0.169 4.474 4.640 0.005 0.000 0.152 89 D C 0.775 176.917 176.300 -0.263 0.000 0.966 89 D CA 1.983 55.943 54.000 -0.066 0.000 1.085 89 D CB -0.621 40.106 40.800 -0.123 0.000 0.521 89 D HN 0.792 nan 8.370 nan 0.000 0.543 90 K N 0.564 120.611 120.400 -0.588 0.000 2.395 90 K HA 0.590 4.913 4.320 0.005 0.000 0.245 90 K C -2.549 173.256 176.600 -1.326 0.000 1.017 90 K CA -1.551 53.967 56.287 -1.282 0.000 0.852 90 K CB 2.170 33.903 32.500 -1.279 0.000 1.311 90 K HN 0.205 nan 8.250 nan 0.000 0.452 91 P HA 0.045 nan 4.420 nan 0.000 0.274 91 P C -0.753 176.211 177.300 -0.560 0.000 1.246 91 P CA -0.156 62.346 63.100 -0.996 0.000 0.795 91 P CB 0.978 32.101 31.700 -0.962 0.000 1.006 92 T N -3.690 110.677 114.554 -0.312 0.000 2.888 92 T HA 0.617 4.970 4.350 0.005 0.000 0.288 92 T C 0.751 175.360 174.700 -0.152 0.000 1.063 92 T CA 0.080 62.047 62.100 -0.222 0.000 1.010 92 T CB 1.075 69.849 68.868 -0.157 0.000 1.214 92 T HN 0.716 nan 8.240 nan 0.000 0.533 93 G N 0.764 109.492 108.800 -0.118 0.000 2.651 93 G HA2 -0.349 3.613 3.960 0.005 0.000 0.315 93 G HA3 -0.349 3.613 3.960 0.005 0.000 0.315 93 G C 0.789 175.643 174.900 -0.077 0.000 1.258 93 G CA 0.953 46.006 45.100 -0.078 0.000 1.002 93 G HN 0.980 nan 8.290 nan 0.000 0.551 94 E N -0.486 119.691 120.200 -0.039 0.000 2.038 94 E HA -0.147 4.206 4.350 0.005 0.000 0.195 94 E C 2.734 179.252 176.600 -0.136 0.000 1.000 94 E CA 1.665 58.059 56.400 -0.011 0.000 0.803 94 E CB -0.198 29.558 29.700 0.093 0.000 0.750 94 E HN 0.408 nan 8.360 nan 0.000 0.448 95 L N 0.960 122.045 121.223 -0.231 0.000 2.012 95 L HA -0.161 4.182 4.340 0.005 0.000 0.210 95 L C 2.251 178.921 176.870 -0.335 0.000 1.073 95 L CA 2.350 56.906 54.840 -0.473 0.000 0.748 95 L CB -0.798 41.107 42.059 -0.256 0.000 0.891 95 L HN 0.071 nan 8.230 nan 0.000 0.431 96 A N -0.400 122.265 122.820 -0.258 0.000 1.908 96 A HA -0.174 4.149 4.320 0.005 0.000 0.218 96 A C 2.461 179.945 177.584 -0.166 0.000 1.181 96 A CA 2.184 54.068 52.037 -0.255 0.000 0.627 96 A CB -1.283 17.539 19.000 -0.297 0.000 0.818 96 A HN 0.644 nan 8.150 nan 0.000 0.445 97 A N -0.211 122.529 122.820 -0.134 0.000 1.902 97 A HA 0.169 4.492 4.320 0.005 0.000 0.217 97 A C 2.540 180.090 177.584 -0.057 0.000 1.181 97 A CA 2.126 54.118 52.037 -0.074 0.000 0.623 97 A CB -1.155 17.818 19.000 -0.046 0.000 0.818 97 A HN 1.176 nan 8.150 nan 0.000 0.443 98 A N 0.190 122.942 122.820 -0.112 0.000 1.903 98 A HA -0.220 4.103 4.320 0.005 0.000 0.219 98 A C 2.149 179.730 177.584 -0.005 0.000 1.191 98 A CA 1.866 53.852 52.037 -0.086 0.000 0.638 98 A CB -0.736 18.027 19.000 -0.394 0.000 0.823 98 A HN 0.535 nan 8.150 nan 0.000 0.451 99 I N -0.641 119.908 120.570 -0.036 0.000 2.113 99 I HA -0.291 3.882 4.170 0.005 0.000 0.238 99 I C 3.018 179.240 176.117 0.174 0.000 1.070 99 I CA 1.256 62.611 61.300 0.091 0.000 1.332 99 I CB -0.471 37.480 38.000 -0.081 0.000 1.044 99 I HN 0.382 nan 8.210 nan 0.000 0.402 100 A N -0.013 122.854 122.820 0.078 0.000 1.933 100 A HA -0.276 4.047 4.320 0.005 0.000 0.218 100 A C 2.131 179.752 177.584 0.063 0.000 1.175 100 A CA 2.030 54.120 52.037 0.088 0.000 0.628 100 A CB -0.636 18.386 19.000 0.037 0.000 0.814 100 A HN 0.555 nan 8.150 nan 0.000 0.444 101 D N -0.114 120.305 120.400 0.031 0.000 2.277 101 D HA 0.059 4.701 4.640 0.005 0.000 0.208 101 D C 1.827 178.105 176.300 -0.037 0.000 0.962 101 D CA 1.069 55.075 54.000 0.009 0.000 0.865 101 D CB 0.006 40.816 40.800 0.017 0.000 0.939 101 D HN 0.338 nan 8.370 nan 0.000 0.510 102 A N -0.559 122.225 122.820 -0.060 0.000 1.975 102 A HA 0.062 4.385 4.320 0.005 0.000 0.215 102 A C 1.009 178.223 177.584 -0.616 0.000 1.170 102 A CA 0.501 52.342 52.037 -0.327 0.000 0.656 102 A CB -0.218 18.578 19.000 -0.340 0.000 0.821 102 A HN 0.238 nan 8.150 nan 0.000 0.449 103 F N -1.688 118.316 119.950 0.091 0.000 2.815 103 F HA 0.429 4.959 4.527 0.005 0.000 0.323 103 F C 1.599 177.446 175.800 0.079 0.000 1.151 103 F CA 0.186 58.254 58.000 0.113 0.000 1.191 103 F CB 0.663 39.795 39.000 0.220 0.000 1.069 103 F HN 0.347 nan 8.300 nan 0.000 0.514 104 G N 0.980 109.870 108.800 0.151 0.000 3.548 104 G HA2 -0.318 3.645 3.960 0.005 0.000 0.224 104 G HA3 -0.318 3.645 3.960 0.005 0.000 0.224 104 G C 0.454 175.423 174.900 0.115 0.000 1.351 104 G CA 0.513 45.680 45.100 0.112 0.000 0.905 104 G HN 0.889 nan 8.290 nan 0.000 0.561 105 S N -1.384 114.410 115.700 0.156 0.000 2.656 105 S HA 0.664 5.137 4.470 0.005 0.000 0.273 105 S C 0.398 175.101 174.600 0.172 0.000 1.168 105 S CA 0.430 58.705 58.200 0.124 0.000 0.817 105 S CB 1.110 64.357 63.200 0.079 0.000 1.146 105 S HN 1.387 nan 8.310 nan 0.000 0.475 106 F N 1.196 121.130 119.950 -0.026 0.000 2.325 106 F HA 0.135 4.665 4.527 0.005 0.000 0.299 106 F C 1.612 177.413 175.800 0.003 0.000 1.090 106 F CA 1.564 59.538 58.000 -0.043 0.000 1.392 106 F CB -0.153 38.737 39.000 -0.184 0.000 1.053 106 F HN 0.643 nan 8.300 nan 0.000 0.521 107 D N 0.474 120.870 120.400 -0.005 0.000 2.224 107 D HA -0.116 4.527 4.640 0.005 0.000 0.205 107 D C 2.010 178.221 176.300 -0.148 0.000 0.965 107 D CA 0.754 54.660 54.000 -0.157 0.000 0.852 107 D CB -0.030 40.737 40.800 -0.055 0.000 0.947 107 D HN 0.402 nan 8.370 nan 0.000 0.494 108 K N 0.152 120.538 120.400 -0.023 0.000 2.097 108 K HA -0.110 4.213 4.320 0.005 0.000 0.205 108 K C 2.095 178.688 176.600 -0.012 0.000 1.050 108 K CA 0.542 56.842 56.287 0.020 0.000 0.938 108 K CB -0.214 32.348 32.500 0.104 0.000 0.718 108 K HN 0.178 nan 8.250 nan 0.000 0.442 109 F N 1.925 121.759 119.950 -0.194 0.000 2.163 109 F HA -0.107 4.423 4.527 0.004 0.000 0.297 109 F C 2.422 177.989 175.800 -0.388 0.000 1.094 109 F CA 1.057 58.805 58.000 -0.421 0.000 1.290 109 F CB -0.134 38.521 39.000 -0.574 0.000 1.017 109 F HN -0.203 nan 8.300 nan 0.000 0.483 110 R N 0.807 120.867 120.500 -0.733 0.000 2.115 110 R HA -0.225 4.118 4.340 0.005 0.000 0.239 110 R C 2.538 178.604 176.300 -0.391 0.000 1.133 110 R CA 1.973 57.543 56.100 -0.883 0.000 0.935 110 R CB -1.038 28.678 30.300 -0.973 0.000 0.853 110 R HN 0.473 nan 8.270 nan 0.000 0.433 111 A N 0.507 123.150 122.820 -0.295 0.000 1.870 111 A HA -0.382 3.941 4.320 0.005 0.000 0.219 111 A C 2.116 179.673 177.584 -0.044 0.000 1.224 111 A CA 2.195 54.158 52.037 -0.124 0.000 0.650 111 A CB -1.097 17.839 19.000 -0.106 0.000 0.836 111 A HN 0.649 nan 8.150 nan 0.000 0.454 112 Q N -2.046 117.686 119.800 -0.114 0.000 2.124 112 Q HA -0.189 4.154 4.340 0.005 0.000 0.202 112 Q C 1.867 177.806 176.000 -0.102 0.000 0.977 112 Q CA 1.875 57.629 55.803 -0.082 0.000 0.850 112 Q CB -0.280 28.417 28.738 -0.068 0.000 0.901 112 Q HN 0.681 nan 8.270 nan 0.000 0.429 113 F N 0.085 119.814 119.950 -0.369 0.000 2.186 113 F HA -0.175 4.355 4.527 0.005 0.000 0.299 113 F C 2.158 177.927 175.800 -0.050 0.000 1.090 113 F CA 1.931 59.759 58.000 -0.286 0.000 1.307 113 F CB -0.163 38.526 39.000 -0.519 0.000 1.019 113 F HN 0.289 nan 8.300 nan 0.000 0.489 114 H N -0.133 119.015 119.070 0.130 0.000 2.357 114 H HA -0.001 4.558 4.556 0.004 0.000 0.301 114 H C 2.177 177.472 175.328 -0.054 0.000 1.082 114 H CA 1.614 57.722 56.048 0.101 0.000 1.342 114 H CB -0.375 29.461 29.762 0.122 0.000 1.389 114 H HN 0.221 nan 8.280 nan 0.000 0.511 115 A N 1.084 123.902 122.820 -0.003 0.000 1.902 115 A HA -0.072 4.251 4.320 0.005 0.000 0.217 115 A C 2.626 180.116 177.584 -0.157 0.000 1.181 115 A CA 1.697 53.690 52.037 -0.073 0.000 0.623 115 A CB -1.448 17.547 19.000 -0.008 0.000 0.818 115 A HN 0.628 nan 8.150 nan 0.000 0.443 116 A N 0.121 122.832 122.820 -0.180 0.000 1.859 116 A HA -0.025 4.298 4.320 0.005 0.000 0.218 116 A C 2.583 180.024 177.584 -0.240 0.000 1.209 116 A CA 3.020 54.932 52.037 -0.210 0.000 0.639 116 A CB -1.370 17.423 19.000 -0.345 0.000 0.835 116 A HN 1.228 nan 8.150 nan 0.000 0.450 117 A N -0.761 121.834 122.820 -0.375 0.000 1.858 117 A HA -0.117 4.206 4.320 0.005 0.000 0.216 117 A C 2.373 179.782 177.584 -0.293 0.000 1.190 117 A CA 2.814 54.639 52.037 -0.354 0.000 0.617 117 A CB -1.597 17.131 19.000 -0.454 0.000 0.827 117 A HN 0.940 nan 8.150 nan 0.000 0.443 118 T N -2.287 112.048 114.554 -0.365 0.000 3.051 118 T HA -0.041 4.312 4.350 0.005 0.000 0.269 118 T C 1.166 175.752 174.700 -0.190 0.000 1.127 118 T CA 1.643 63.552 62.100 -0.318 0.000 1.107 118 T CB -0.805 67.799 68.868 -0.441 0.000 0.898 118 T HN 0.631 nan 8.240 nan 0.000 0.517 119 T N -0.492 113.970 114.554 -0.153 0.000 3.248 119 T HA 0.480 4.832 4.350 0.005 0.000 0.271 119 T C 0.239 174.884 174.700 -0.092 0.000 1.005 119 T CA -0.610 61.430 62.100 -0.101 0.000 0.902 119 T CB -0.440 68.385 68.868 -0.073 0.000 1.102 119 T HN 0.159 nan 8.240 nan 0.000 0.548 120 V N 1.883 121.734 119.914 -0.104 0.000 2.740 120 V HA 0.160 4.283 4.120 0.005 0.000 0.303 120 V C 0.556 176.551 176.094 -0.166 0.000 1.054 120 V CA -0.183 62.055 62.300 -0.104 0.000 1.106 120 V CB 0.869 32.638 31.823 -0.090 0.000 0.957 120 V HN 0.533 nan 8.190 nan 0.000 0.486 121 Q N 3.077 122.725 119.800 -0.254 0.000 2.566 121 Q HA 0.520 4.863 4.340 0.005 0.000 0.221 121 Q C 0.615 176.454 176.000 -0.267 0.000 1.195 121 Q CA 0.705 56.365 55.803 -0.237 0.000 0.967 121 Q CB 0.626 29.220 28.738 -0.239 0.000 1.337 121 Q HN 1.117 nan 8.270 nan 0.000 0.553 122 G N 0.429 109.092 108.800 -0.230 0.000 2.408 122 G HA2 -0.184 3.779 3.960 0.005 0.000 0.204 122 G HA3 -0.184 3.779 3.960 0.005 0.000 0.204 122 G C -0.386 174.300 174.900 -0.357 0.000 1.186 122 G CA -0.635 44.305 45.100 -0.267 0.000 1.139 122 G HN 0.423 nan 8.290 nan 0.000 0.563 123 S N 0.079 115.481 115.700 -0.498 0.000 2.617 123 S HA 0.719 5.191 4.470 0.005 0.000 0.259 123 S C 0.734 175.006 174.600 -0.547 0.000 1.301 123 S CA 1.359 59.041 58.200 -0.863 0.000 0.984 123 S CB 0.834 63.034 63.200 -1.665 0.000 0.954 123 S HN 2.347 nan 8.310 nan 0.000 0.572 124 G N -0.461 108.018 108.800 -0.536 0.000 2.359 124 G HA2 0.372 4.334 3.960 0.005 0.000 0.293 124 G HA3 0.372 4.334 3.960 0.005 0.000 0.293 124 G C -2.540 172.427 174.900 0.112 0.000 1.300 124 G CA -0.924 44.201 45.100 0.041 0.000 0.888 124 G HN 0.578 nan 8.290 nan 0.000 0.541 125 W N -0.926 120.391 121.300 0.028 0.000 3.074 125 W HA 0.732 5.395 4.660 0.004 0.000 0.332 125 W C -0.089 176.359 176.519 -0.118 0.000 1.253 125 W CA -0.104 57.212 57.345 -0.048 0.000 1.180 125 W CB 2.119 31.556 29.460 -0.040 0.000 1.445 125 W HN 1.146 nan 8.180 nan 0.000 0.573 126 A N 1.420 124.260 122.820 0.033 0.000 2.288 126 A HA 0.933 5.256 4.320 0.005 0.000 0.320 126 A C -0.925 176.616 177.584 -0.071 0.000 1.217 126 A CA -0.439 51.427 52.037 -0.285 0.000 0.840 126 A CB 0.515 18.940 19.000 -0.959 0.000 1.179 126 A HN 0.972 nan 8.150 nan 0.000 0.504 127 A N 2.181 125.049 122.820 0.080 0.000 2.393 127 A HA 0.640 4.963 4.320 0.005 0.000 0.306 127 A C -1.114 176.741 177.584 0.452 0.000 1.050 127 A CA -0.497 51.713 52.037 0.288 0.000 0.724 127 A CB 1.112 20.189 19.000 0.129 0.000 1.248 127 A HN 1.491 nan 8.150 nan 0.000 0.424 128 L N 2.811 124.369 121.223 0.558 0.000 2.255 128 L HA 0.717 5.059 4.340 0.005 0.000 0.289 128 L C 0.351 177.505 176.870 0.473 0.000 1.046 128 L CA 0.352 55.536 54.840 0.574 0.000 0.816 128 L CB 0.604 43.019 42.059 0.593 0.000 1.197 128 L HN 0.814 nan 8.230 nan 0.000 0.427 129 G N 4.300 113.420 108.800 0.534 0.000 2.569 129 G HA2 0.336 4.299 3.960 0.005 0.000 0.300 129 G HA3 0.336 4.299 3.960 0.005 0.000 0.300 129 G C -2.062 173.133 174.900 0.491 0.000 1.269 129 G CA -0.640 44.724 45.100 0.440 0.000 0.959 129 G HN 0.647 nan 8.290 nan 0.000 0.478 130 W N 2.080 123.520 121.300 0.233 0.000 2.433 130 W HA 0.487 5.150 4.660 0.005 0.000 0.315 130 W C -1.488 175.135 176.519 0.172 0.000 1.087 130 W CA -0.638 56.834 57.345 0.212 0.000 1.205 130 W CB 1.866 31.420 29.460 0.156 0.000 1.288 130 W HN 0.445 nan 8.180 nan 0.000 0.504 131 D N 3.749 123.709 120.400 -0.734 0.000 2.393 131 D HA 0.061 4.704 4.640 0.005 0.000 0.232 131 D C 1.506 177.332 176.300 -0.790 0.000 1.192 131 D CA 0.157 53.826 54.000 -0.552 0.000 0.882 131 D CB 1.182 41.810 40.800 -0.287 0.000 1.038 131 D HN 0.359 nan 8.370 nan 0.000 0.499 132 T N 1.394 115.756 114.554 -0.320 0.000 3.007 132 T HA -0.166 4.186 4.350 0.005 0.000 0.270 132 T C 1.787 176.444 174.700 -0.071 0.000 1.107 132 T CA 0.165 62.239 62.100 -0.044 0.000 1.118 132 T CB -0.086 68.852 68.868 0.117 0.000 0.889 132 T HN 0.316 nan 8.240 nan 0.000 0.506 133 L N 2.189 123.348 121.223 -0.107 0.000 1.961 133 L HA 0.289 4.632 4.340 0.005 0.000 0.210 133 L C 2.203 179.025 176.870 -0.079 0.000 1.072 133 L CA 2.164 56.966 54.840 -0.064 0.000 0.749 133 L CB -0.952 41.081 42.059 -0.043 0.000 0.889 133 L HN 0.404 nan 8.230 nan 0.000 0.432 134 G N -1.817 106.898 108.800 -0.142 0.000 3.805 134 G HA2 0.096 4.058 3.960 0.005 0.000 0.290 134 G HA3 0.096 4.058 3.960 0.005 0.000 0.290 134 G C 0.037 174.815 174.900 -0.203 0.000 1.077 134 G CA 0.036 45.060 45.100 -0.128 0.000 0.852 134 G HN 0.566 nan 8.290 nan 0.000 0.531 135 N N 0.572 119.085 118.700 -0.311 0.000 2.698 135 N HA -0.203 4.539 4.740 0.005 0.000 0.258 135 N C 0.122 175.184 175.510 -0.747 0.000 0.978 135 N CA 0.995 53.739 53.050 -0.509 0.000 0.777 135 N CB -0.456 38.095 38.487 0.106 0.000 0.907 135 N HN 0.485 nan 8.380 nan 0.000 0.543 136 K N 0.160 120.043 120.400 -0.861 0.000 2.258 136 K HA 0.545 4.868 4.320 0.005 0.000 0.236 136 K C -0.232 176.100 176.600 -0.447 0.000 1.008 136 K CA -0.919 55.087 56.287 -0.468 0.000 0.869 136 K CB 1.827 34.170 32.500 -0.262 0.000 1.171 136 K HN 0.001 nan 8.250 nan 0.000 0.447 137 L N 3.436 124.624 121.223 -0.058 0.000 2.276 137 L HA 0.390 4.733 4.340 0.005 0.000 0.286 137 L C -1.163 175.805 176.870 0.163 0.000 1.024 137 L CA -0.566 54.407 54.840 0.222 0.000 0.826 137 L CB 0.397 42.653 42.059 0.328 0.000 1.211 137 L HN 0.404 nan 8.230 nan 0.000 0.422 138 L N 4.153 125.537 121.223 0.269 0.000 2.303 138 L HA 0.640 4.983 4.340 0.005 0.000 0.256 138 L C -0.668 176.346 176.870 0.239 0.000 1.034 138 L CA -0.644 54.299 54.840 0.172 0.000 0.832 138 L CB 2.223 44.166 42.059 -0.193 0.000 1.403 138 L HN 0.296 nan 8.230 nan 0.000 0.419 139 I N 0.617 121.216 120.570 0.048 0.000 2.433 139 I HA 0.478 4.650 4.170 0.005 0.000 0.292 139 I C -1.188 174.728 176.117 -0.334 0.000 1.001 139 I CA -0.134 61.201 61.300 0.058 0.000 1.119 139 I CB 1.541 39.631 38.000 0.151 0.000 1.289 139 I HN 0.306 nan 8.210 nan 0.000 0.438 140 F N 3.369 123.387 119.950 0.114 0.000 2.538 140 F HA 0.443 4.973 4.527 0.004 0.000 0.325 140 F C 0.214 176.027 175.800 0.022 0.000 1.066 140 F CA -0.670 57.373 58.000 0.072 0.000 0.946 140 F CB 1.515 40.574 39.000 0.098 0.000 1.199 140 F HN 0.330 nan 8.300 nan 0.000 0.473 141 Q N 2.328 122.242 119.800 0.189 0.000 2.431 141 Q HA 0.484 4.827 4.340 0.005 0.000 0.249 141 Q C -1.546 174.553 176.000 0.166 0.000 1.025 141 Q CA -0.567 55.312 55.803 0.128 0.000 0.835 141 Q CB 1.200 30.013 28.738 0.126 0.000 1.207 141 Q HN 0.576 nan 8.270 nan 0.000 0.490 142 V N 4.926 124.979 119.914 0.231 0.000 2.508 142 V HA 0.127 4.249 4.120 0.005 0.000 0.281 142 V C -0.335 175.988 176.094 0.382 0.000 1.041 142 V CA -0.363 62.110 62.300 0.287 0.000 1.016 142 V CB -0.247 31.748 31.823 0.287 0.000 0.984 142 V HN 0.567 nan 8.190 nan 0.000 0.478 143 Y N 2.758 123.161 120.300 0.173 0.000 2.310 143 Y HA 0.392 4.944 4.550 0.004 0.000 0.326 143 Y C 0.967 176.970 175.900 0.172 0.000 1.151 143 Y CA -1.179 56.980 58.100 0.100 0.000 1.195 143 Y CB 0.446 38.926 38.460 0.033 0.000 1.210 143 Y HN 0.812 nan 8.280 nan 0.000 0.483 144 D N 0.189 120.752 120.400 0.272 0.000 4.072 144 D HA -0.297 4.345 4.640 0.005 0.000 0.146 144 D C 0.949 177.688 176.300 0.732 0.000 0.777 144 D CA 2.067 56.282 54.000 0.358 0.000 1.099 144 D CB -0.409 40.604 40.800 0.356 0.000 0.497 144 D HN 0.700 nan 8.370 nan 0.000 0.483 145 Q N -0.743 119.417 119.800 0.600 0.000 2.171 145 Q HA 0.054 4.397 4.340 0.005 0.000 0.250 145 Q C 0.566 176.681 176.000 0.191 0.000 0.791 145 Q CA 0.255 56.264 55.803 0.342 0.000 0.950 145 Q CB 1.161 29.934 28.738 0.059 0.000 1.151 145 Q HN 0.670 nan 8.270 nan 0.000 0.480 146 Q N 0.501 120.457 119.800 0.260 0.000 2.144 146 Q HA 0.293 4.636 4.340 0.005 0.000 0.305 146 Q C -0.809 175.179 176.000 -0.021 0.000 0.876 146 Q CA -0.089 55.827 55.803 0.190 0.000 1.130 146 Q CB 0.933 29.761 28.738 0.149 0.000 1.267 146 Q HN -0.112 nan 8.270 nan 0.000 0.433 147 T N 0.821 115.345 114.554 -0.050 0.000 2.923 147 T HA 0.453 4.806 4.350 0.005 0.000 0.311 147 T C -0.367 174.064 174.700 -0.447 0.000 1.183 147 T CA -0.388 61.516 62.100 -0.326 0.000 1.020 147 T CB 1.251 70.093 68.868 -0.043 0.000 1.165 147 T HN 0.259 nan 8.240 nan 0.000 0.482 148 N N 0.277 118.596 118.700 -0.633 0.000 3.198 148 N HA -0.103 4.639 4.740 0.005 0.000 0.241 148 N C -0.954 174.410 175.510 -0.244 0.000 1.088 148 N CA 0.825 53.578 53.050 -0.495 0.000 0.865 148 N CB -1.407 36.613 38.487 -0.779 0.000 1.115 148 N HN 0.692 nan 8.380 nan 0.000 0.538 149 F N -2.025 117.806 119.950 -0.197 0.000 2.713 149 F HA 0.815 5.345 4.527 0.005 0.000 0.311 149 F C -2.519 173.113 175.800 -0.281 0.000 1.141 149 F CA -1.721 56.081 58.000 -0.329 0.000 0.939 149 F CB 0.296 38.936 39.000 -0.600 0.000 1.325 149 F HN -0.219 nan 8.300 nan 0.000 0.453 150 P HA 0.397 nan 4.420 nan 0.000 0.279 150 P C -0.910 176.416 177.300 0.044 0.000 1.252 150 P CA -0.429 62.657 63.100 -0.024 0.000 0.811 150 P CB 1.685 33.385 31.700 0.000 0.000 1.035 151 L N 0.813 122.044 121.223 0.014 0.000 2.456 151 L HA 0.317 4.659 4.340 0.005 0.000 0.272 151 L C 1.587 178.469 176.870 0.019 0.000 1.189 151 L CA 1.157 56.017 54.840 0.034 0.000 0.846 151 L CB -0.115 41.950 42.059 0.009 0.000 1.111 151 L HN 0.905 nan 8.230 nan 0.000 0.475 152 G N 3.143 111.954 108.800 0.018 0.000 2.141 152 G HA2 -0.211 3.752 3.960 0.005 0.000 0.242 152 G HA3 -0.211 3.752 3.960 0.005 0.000 0.242 152 G C 0.053 174.959 174.900 0.009 0.000 0.982 152 G CA -0.593 44.516 45.100 0.015 0.000 0.662 152 G HN 0.328 nan 8.290 nan 0.000 0.527 153 I N 1.220 121.768 120.570 -0.037 0.000 2.428 153 I HA 0.342 4.514 4.170 0.005 0.000 0.289 153 I C 0.883 176.994 176.117 -0.011 0.000 1.019 153 I CA -0.577 60.694 61.300 -0.049 0.000 1.351 153 I CB 1.506 39.370 38.000 -0.227 0.000 1.412 153 I HN -0.109 nan 8.210 nan 0.000 0.513 154 V N 8.323 128.306 119.914 0.114 0.000 2.364 154 V HA 0.240 4.363 4.120 0.005 0.000 0.272 154 V C -2.069 174.106 176.094 0.134 0.000 1.036 154 V CA -1.613 60.766 62.300 0.132 0.000 0.880 154 V CB 1.023 32.967 31.823 0.202 0.000 0.991 154 V HN 0.585 nan 8.190 nan 0.000 0.460 155 P HA 0.295 nan 4.420 nan 0.000 0.275 155 P C 0.086 177.452 177.300 0.110 0.000 1.227 155 P CA -0.000 63.122 63.100 0.037 0.000 0.781 155 P CB 1.622 33.275 31.700 -0.078 0.000 0.906 156 L N 1.648 122.974 121.223 0.171 0.000 2.862 156 L HA 0.351 4.694 4.340 0.005 0.000 0.169 156 L C 0.483 177.453 176.870 0.167 0.000 1.164 156 L CA 0.096 55.055 54.840 0.197 0.000 0.858 156 L CB -0.219 42.013 42.059 0.288 0.000 1.329 156 L HN 0.198 nan 8.230 nan 0.000 0.514 157 L N 1.060 122.414 121.223 0.218 0.000 2.381 157 L HA 0.600 4.943 4.340 0.005 0.000 0.274 157 L C -1.176 175.875 176.870 0.301 0.000 0.988 157 L CA -0.187 54.763 54.840 0.184 0.000 0.824 157 L CB 1.675 43.791 42.059 0.097 0.000 1.263 157 L HN -0.038 nan 8.230 nan 0.000 0.410 158 L N 4.834 126.240 121.223 0.306 0.000 2.313 158 L HA 0.663 5.006 4.340 0.005 0.000 0.268 158 L C -1.260 175.934 176.870 0.539 0.000 1.010 158 L CA -1.133 53.947 54.840 0.401 0.000 0.814 158 L CB 2.100 44.305 42.059 0.244 0.000 1.304 158 L HN 0.623 nan 8.230 nan 0.000 0.441 159 L N 1.402 122.912 121.223 0.479 0.000 2.568 159 L HA 0.390 4.733 4.340 0.005 0.000 0.262 159 L C -0.863 175.832 176.870 -0.291 0.000 0.980 159 L CA -0.406 54.480 54.840 0.077 0.000 0.882 159 L CB 1.086 42.848 42.059 -0.495 0.000 1.198 159 L HN 0.378 nan 8.230 nan 0.000 0.425 160 D N 4.726 124.411 120.400 -1.192 0.000 2.451 160 D HA 0.094 4.737 4.640 0.005 0.000 0.254 160 D C 0.606 176.400 176.300 -0.842 0.000 1.204 160 D CA 0.294 53.102 54.000 -1.986 0.000 0.896 160 D CB 0.814 40.282 40.800 -2.221 0.000 1.136 160 D HN 0.500 nan 8.370 nan 0.000 0.499 161 M N 3.129 122.340 119.600 -0.649 0.000 2.405 161 M HA 0.133 4.615 4.480 0.005 0.000 0.292 161 M C -0.715 175.510 176.300 -0.125 0.000 1.111 161 M CA -0.572 54.604 55.300 -0.207 0.000 0.979 161 M CB -0.612 31.883 32.600 -0.176 0.000 1.426 161 M HN 0.324 nan 8.290 nan 0.000 0.509 162 W N 1.528 122.449 121.300 -0.632 0.000 2.181 162 W HA 0.092 4.755 4.660 0.005 0.000 0.335 162 W C 1.532 177.617 176.519 -0.722 0.000 1.310 162 W CA 0.123 57.057 57.345 -0.684 0.000 1.226 162 W CB 0.330 29.093 29.460 -1.161 0.000 1.155 162 W HN 0.314 nan 8.180 nan 0.000 0.565 163 E N 0.499 120.454 120.200 -0.409 0.000 2.130 163 E HA -0.301 4.052 4.350 0.005 0.000 0.196 163 E C 1.797 177.974 176.600 -0.704 0.000 0.998 163 E CA 1.782 57.777 56.400 -0.675 0.000 0.806 163 E CB -0.304 29.120 29.700 -0.459 0.000 0.738 163 E HN 0.648 nan 8.360 nan 0.000 0.459 164 H N -1.295 117.573 119.070 -0.336 0.000 2.568 164 H HA 0.242 4.801 4.556 0.004 0.000 0.275 164 H C 1.310 176.275 175.328 -0.606 0.000 1.028 164 H CA 0.380 56.167 56.048 -0.435 0.000 1.173 164 H CB 0.139 29.589 29.762 -0.520 0.000 1.335 164 H HN 0.089 nan 8.280 nan 0.000 0.614 165 A N 0.750 123.275 122.820 -0.493 0.000 2.267 165 A HA 0.165 4.488 4.320 0.005 0.000 0.213 165 A C 0.970 178.286 177.584 -0.447 0.000 1.192 165 A CA 0.131 51.895 52.037 -0.454 0.000 0.851 165 A CB -0.290 18.428 19.000 -0.469 0.000 0.881 165 A HN 0.614 nan 8.150 nan 0.000 0.494 166 F N -6.713 112.979 119.950 -0.430 0.000 3.196 166 F HA 0.307 4.836 4.527 0.004 0.000 0.379 166 F C 0.721 176.479 175.800 -0.071 0.000 1.175 166 F CA -0.816 56.928 58.000 -0.426 0.000 0.940 166 F CB -0.485 37.871 39.000 -1.074 0.000 1.548 166 F HN -0.050 nan 8.300 nan 0.000 0.508 167 Y N 1.383 121.324 120.300 -0.599 0.000 2.274 167 Y HA 0.000 4.553 4.550 0.005 0.000 0.290 167 Y C 1.983 177.848 175.900 -0.058 0.000 1.145 167 Y CA 1.965 59.882 58.100 -0.305 0.000 1.203 167 Y CB -0.102 38.122 38.460 -0.394 0.000 0.984 167 Y HN 0.259 nan 8.280 nan 0.000 0.533 168 L N -0.352 120.913 121.223 0.070 0.000 2.093 168 L HA -0.238 4.105 4.340 0.005 0.000 0.208 168 L C 2.585 179.459 176.870 0.007 0.000 1.085 168 L CA 1.980 56.858 54.840 0.062 0.000 0.755 168 L CB -0.439 41.657 42.059 0.062 0.000 0.904 168 L HN 0.279 nan 8.230 nan 0.000 0.435 169 Q N -1.305 118.510 119.800 0.026 0.000 2.063 169 Q HA -0.134 4.209 4.340 0.005 0.000 0.194 169 Q C 1.892 177.778 176.000 -0.191 0.000 0.974 169 Q CA 1.210 56.968 55.803 -0.076 0.000 0.827 169 Q CB -0.149 28.553 28.738 -0.061 0.000 0.902 169 Q HN 0.488 nan 8.270 nan 0.000 0.462 170 Y N 0.444 120.785 120.300 0.068 0.000 2.511 170 Y HA 0.147 4.699 4.550 0.004 0.000 0.279 170 Y C 0.859 176.734 175.900 -0.042 0.000 1.157 170 Y CA 0.194 58.338 58.100 0.073 0.000 1.300 170 Y CB 0.383 38.935 38.460 0.153 0.000 1.052 170 Y HN 0.154 nan 8.280 nan 0.000 0.529 171 K N 0.059 120.363 120.400 -0.160 0.000 1.844 171 K HA -0.336 3.987 4.320 0.005 0.000 0.160 171 K C 0.973 177.209 176.600 -0.606 0.000 1.448 171 K CA 1.665 57.509 56.287 -0.738 0.000 0.446 171 K CB -1.252 31.030 32.500 -0.362 0.000 0.635 171 K HN 0.426 nan 8.250 nan 0.000 0.848 172 N N 1.055 119.571 118.700 -0.307 0.000 2.521 172 N HA -0.037 4.706 4.740 0.005 0.000 0.188 172 N C 0.003 175.594 175.510 0.135 0.000 1.146 172 N CA 1.083 54.176 53.050 0.071 0.000 0.893 172 N CB 0.084 38.637 38.487 0.111 0.000 0.975 172 N HN 0.206 nan 8.380 nan 0.000 0.451 173 V N 2.319 122.294 119.914 0.102 0.000 2.153 173 V HA 0.091 4.213 4.120 0.005 0.000 0.250 173 V C 1.690 177.764 176.094 -0.032 0.000 1.334 173 V CA -0.661 61.683 62.300 0.074 0.000 1.249 173 V CB -0.161 31.728 31.823 0.110 0.000 1.371 173 V HN 0.278 nan 8.190 nan 0.000 0.498 174 K N 2.354 122.637 120.400 -0.195 0.000 2.147 174 K HA -0.150 4.172 4.320 0.005 0.000 0.205 174 K C 1.924 178.337 176.600 -0.311 0.000 1.049 174 K CA 1.615 57.525 56.287 -0.628 0.000 0.936 174 K CB -0.743 31.359 32.500 -0.663 0.000 0.722 174 K HN 0.606 nan 8.250 nan 0.000 0.446 175 V N 0.891 120.730 119.914 -0.125 0.000 2.317 175 V HA -0.311 3.812 4.120 0.005 0.000 0.251 175 V C 1.557 177.676 176.094 0.042 0.000 1.065 175 V CA 2.373 64.675 62.300 0.003 0.000 1.049 175 V CB -0.640 31.237 31.823 0.090 0.000 0.651 175 V HN 0.135 nan 8.190 nan 0.000 0.450 176 D N -0.157 120.265 120.400 0.036 0.000 2.144 176 D HA -0.099 4.544 4.640 0.005 0.000 0.200 176 D C 1.785 178.013 176.300 -0.121 0.000 0.978 176 D CA 1.755 55.818 54.000 0.105 0.000 0.833 176 D CB -0.402 40.589 40.800 0.319 0.000 0.961 176 D HN 0.650 nan 8.370 nan 0.000 0.470 177 F N 1.633 121.179 119.950 -0.674 0.000 2.146 177 F HA 0.012 4.541 4.527 0.004 0.000 0.298 177 F C 1.994 177.549 175.800 -0.408 0.000 1.096 177 F CA 1.234 58.596 58.000 -1.064 0.000 1.275 177 F CB -0.351 37.977 39.000 -1.121 0.000 1.008 177 F HN -0.077 nan 8.300 nan 0.000 0.480 178 A N -0.123 122.339 122.820 -0.597 0.000 2.209 178 A HA -0.044 4.279 4.320 0.005 0.000 0.212 178 A C 2.110 179.644 177.584 -0.084 0.000 1.158 178 A CA 1.032 52.771 52.037 -0.496 0.000 0.742 178 A CB -0.639 18.197 19.000 -0.274 0.000 0.790 178 A HN 0.503 nan 8.150 nan 0.000 0.472 179 K N -0.639 119.741 120.400 -0.032 0.000 2.121 179 K HA 0.197 4.520 4.320 0.005 0.000 0.203 179 K C 2.336 179.008 176.600 0.121 0.000 1.041 179 K CA 0.743 57.136 56.287 0.178 0.000 0.969 179 K CB -0.218 32.368 32.500 0.144 0.000 0.799 179 K HN 0.325 nan 8.250 nan 0.000 0.456 180 A N 1.574 124.406 122.820 0.019 0.000 1.958 180 A HA -0.243 4.080 4.320 0.005 0.000 0.221 180 A C 1.943 179.440 177.584 -0.146 0.000 1.178 180 A CA 1.532 53.596 52.037 0.045 0.000 0.642 180 A CB -0.877 18.246 19.000 0.205 0.000 0.816 180 A HN 0.421 nan 8.150 nan 0.000 0.453 181 F N -0.351 119.352 119.950 -0.412 0.000 2.063 181 F HA -0.288 4.243 4.527 0.006 0.000 0.298 181 F C 1.915 177.427 175.800 -0.481 0.000 1.105 181 F CA 1.907 59.568 58.000 -0.565 0.000 1.215 181 F CB -1.064 37.404 39.000 -0.886 0.000 0.972 181 F HN 0.430 nan 8.300 nan 0.000 0.483 182 W N 0.969 121.907 121.300 -0.604 0.000 2.350 182 W HA -0.193 4.469 4.660 0.003 0.000 0.289 182 W C 2.249 178.522 176.519 -0.409 0.000 1.215 182 W CA 1.145 58.167 57.345 -0.539 0.000 1.236 182 W CB -0.834 28.547 29.460 -0.130 0.000 1.130 182 W HN 0.066 nan 8.180 nan 0.000 0.541 183 N N 0.299 118.855 118.700 -0.241 0.000 2.550 183 N HA -0.078 4.665 4.740 0.005 0.000 0.186 183 N C 1.091 176.391 175.510 -0.351 0.000 1.110 183 N CA 1.528 54.368 53.050 -0.351 0.000 0.912 183 N CB 0.118 38.145 38.487 -0.767 0.000 0.968 183 N HN 0.194 nan 8.380 nan 0.000 0.448 184 V N -2.978 116.697 119.914 -0.399 0.000 3.252 184 V HA 0.255 4.378 4.120 0.005 0.000 0.320 184 V C 0.518 176.389 176.094 -0.370 0.000 1.459 184 V CA -0.370 61.746 62.300 -0.306 0.000 1.095 184 V CB 0.029 31.703 31.823 -0.249 0.000 0.997 184 V HN -0.258 nan 8.190 nan 0.000 0.469 185 V N 2.993 122.602 119.914 -0.507 0.000 2.540 185 V HA 0.091 4.214 4.120 0.005 0.000 0.297 185 V C 1.064 176.861 176.094 -0.495 0.000 1.024 185 V CA 0.578 62.490 62.300 -0.647 0.000 1.105 185 V CB 0.409 31.696 31.823 -0.894 0.000 0.938 185 V HN 0.601 nan 8.190 nan 0.000 0.482 186 N N 4.480 122.946 118.700 -0.390 0.000 3.254 186 N HA 0.055 4.798 4.740 0.005 0.000 0.308 186 N C 0.891 176.308 175.510 -0.155 0.000 1.281 186 N CA -0.015 52.922 53.050 -0.188 0.000 1.212 186 N CB -0.296 38.148 38.487 -0.072 0.000 1.478 186 N HN 0.735 nan 8.380 nan 0.000 0.548 187 W N 1.238 122.536 121.300 -0.004 0.000 2.296 187 W HA -0.312 4.350 4.660 0.003 0.000 0.296 187 W C 2.158 178.680 176.519 0.004 0.000 1.220 187 W CA 1.190 58.534 57.345 -0.002 0.000 1.223 187 W CB -0.205 29.232 29.460 -0.038 0.000 1.139 187 W HN 0.456 nan 8.180 nan 0.000 0.534 188 A N 0.120 123.062 122.820 0.204 0.000 1.858 188 A HA -0.290 4.033 4.320 0.005 0.000 0.216 188 A C 1.693 179.343 177.584 0.111 0.000 1.190 188 A CA 2.209 54.326 52.037 0.134 0.000 0.617 188 A CB -1.173 17.883 19.000 0.094 0.000 0.827 188 A HN 0.291 nan 8.150 nan 0.000 0.443 189 D N -0.577 119.872 120.400 0.082 0.000 2.123 189 D HA -0.128 4.515 4.640 0.005 0.000 0.196 189 D C 1.810 178.158 176.300 0.081 0.000 0.992 189 D CA 1.551 55.593 54.000 0.070 0.000 0.833 189 D CB -0.167 40.663 40.800 0.051 0.000 0.954 189 D HN 0.132 nan 8.370 nan 0.000 0.455 190 V N 0.013 119.974 119.914 0.078 0.000 2.261 190 V HA -0.252 3.870 4.120 0.005 0.000 0.246 190 V C 2.585 178.798 176.094 0.197 0.000 1.047 190 V CA 1.958 64.331 62.300 0.122 0.000 1.015 190 V CB -0.638 31.235 31.823 0.083 0.000 0.642 190 V HN 0.251 nan 8.190 nan 0.000 0.446 191 Q N -0.683 119.243 119.800 0.211 0.000 2.135 191 Q HA -0.202 4.141 4.340 0.005 0.000 0.204 191 Q C 2.537 178.638 176.000 0.168 0.000 0.981 191 Q CA 2.005 57.918 55.803 0.184 0.000 0.856 191 Q CB -0.267 28.553 28.738 0.136 0.000 0.902 191 Q HN 0.597 nan 8.270 nan 0.000 0.425 192 S N -0.264 115.510 115.700 0.123 0.000 2.345 192 S HA -0.125 4.348 4.470 0.005 0.000 0.220 192 S C 1.771 176.415 174.600 0.073 0.000 1.031 192 S CA 0.963 59.213 58.200 0.083 0.000 0.996 192 S CB -0.033 63.207 63.200 0.066 0.000 0.882 192 S HN 0.277 nan 8.310 nan 0.000 0.445 193 R N -0.889 119.666 120.500 0.091 0.000 2.119 193 R HA -0.187 4.156 4.340 0.005 0.000 0.246 193 R C 2.272 178.614 176.300 0.071 0.000 1.146 193 R CA 2.201 58.349 56.100 0.080 0.000 0.962 193 R CB -0.599 29.765 30.300 0.106 0.000 0.863 193 R HN 0.633 nan 8.270 nan 0.000 0.442 194 Y N 0.487 120.784 120.300 -0.004 0.000 2.200 194 Y HA -0.165 4.387 4.550 0.004 0.000 0.290 194 Y C 2.153 177.960 175.900 -0.156 0.000 1.137 194 Y CA 1.271 59.331 58.100 -0.067 0.000 1.163 194 Y CB -0.376 38.079 38.460 -0.008 0.000 0.988 194 Y HN 0.076 nan 8.280 nan 0.000 0.518 195 A N 0.937 123.720 122.820 -0.061 0.000 1.865 195 A HA -0.196 4.127 4.320 0.005 0.000 0.217 195 A C 2.463 179.884 177.584 -0.271 0.000 1.191 195 A CA 2.314 54.246 52.037 -0.176 0.000 0.623 195 A CB -1.674 17.314 19.000 -0.021 0.000 0.826 195 A HN 0.649 nan 8.150 nan 0.000 0.444 196 A N -0.185 122.535 122.820 -0.167 0.000 1.892 196 A HA 0.049 4.372 4.320 0.005 0.000 0.218 196 A C 2.531 179.982 177.584 -0.221 0.000 1.188 196 A CA 2.612 54.562 52.037 -0.144 0.000 0.631 196 A CB -1.163 17.794 19.000 -0.072 0.000 0.822 196 A HN 1.228 nan 8.150 nan 0.000 0.447 197 A N -0.634 122.002 122.820 -0.306 0.000 1.972 197 A HA -0.053 4.270 4.320 0.005 0.000 0.219 197 A C 2.271 179.467 177.584 -0.647 0.000 1.169 197 A CA 2.288 54.088 52.037 -0.395 0.000 0.635 197 A CB -1.182 17.569 19.000 -0.414 0.000 0.810 197 A HN 0.841 nan 8.150 nan 0.000 0.446 198 T N -3.528 110.519 114.554 -0.845 0.000 3.113 198 T HA 0.212 4.564 4.350 0.005 0.000 0.256 198 T C 0.994 175.464 174.700 -0.384 0.000 1.131 198 T CA 0.703 62.307 62.100 -0.827 0.000 1.074 198 T CB -0.136 68.125 68.868 -1.012 0.000 0.944 198 T HN 0.162 nan 8.240 nan 0.000 0.516 199 S N 0.000 115.524 115.700 -0.293 0.000 2.498 199 S HA 0.000 4.473 4.470 0.005 0.000 0.327 199 S CA 0.000 58.104 58.200 -0.160 0.000 1.107 199 S CB 0.000 63.123 63.200 -0.129 0.000 0.593 199 S HN 0.000 nan 8.310 nan 0.000 0.517