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_A 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 0.000 177.492 177.584 -0.153 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 -0.542 119.594 120.200 -0.106 0.000 2.280 3 E HA 0.525 4.876 4.350 0.002 0.000 0.261 3 E C -1.271 175.224 176.600 -0.176 0.000 1.088 3 E CA -0.465 55.867 56.400 -0.114 0.000 0.915 3 E CB 0.528 30.227 29.700 -0.001 0.000 1.141 3 E HN 0.455 nan 8.360 nan 0.000 0.433 4 Y N 0.633 120.987 120.300 0.089 0.000 2.326 4 Y HA 0.191 4.742 4.550 0.001 0.000 0.333 4 Y C 0.906 176.875 175.900 0.115 0.000 1.240 4 Y CA 0.165 58.368 58.100 0.171 0.000 1.365 4 Y CB 1.301 39.896 38.460 0.225 0.000 1.289 4 Y HN 0.437 nan 8.280 nan 0.000 0.548 5 T N 0.669 115.395 114.554 0.286 0.000 2.909 5 T HA 0.459 4.810 4.350 0.002 0.000 0.299 5 T C -1.306 173.440 174.700 0.078 0.000 1.073 5 T CA -1.070 61.098 62.100 0.114 0.000 0.999 5 T CB 1.209 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 4.563 125.752 121.223 -0.056 0.000 2.410 6 L HA 0.488 4.829 4.340 0.002 0.000 0.273 6 L C -2.008 174.801 176.870 -0.102 0.000 1.144 6 L CA -1.100 53.625 54.840 -0.192 0.000 0.863 6 L CB 0.256 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 -1.274 176.042 177.300 0.028 0.000 1.252 7 P CA -0.513 62.599 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 0.969 121.343 120.400 -0.044 0.000 2.302 8 D HA 0.238 4.879 4.640 0.002 0.000 0.248 8 D C 0.384 176.495 176.300 -0.314 0.000 1.094 8 D CA -0.121 53.782 54.000 -0.163 0.000 0.897 8 D CB 1.088 41.805 40.800 -0.139 0.000 1.200 8 D HN 0.237 nan 8.370 nan 0.000 0.429 9 L N 1.509 122.386 121.223 -0.577 0.000 2.418 9 L HA 0.121 4.461 4.340 0.002 0.000 0.265 9 L C 0.959 177.460 176.870 -0.615 0.000 1.143 9 L CA -0.437 53.934 54.840 -0.782 0.000 0.809 9 L CB 0.553 41.866 42.059 -1.242 0.000 1.124 9 L HN 0.215 nan 8.230 nan 0.000 0.456 10 D N 1.250 121.268 120.400 -0.637 0.000 2.325 10 D HA 0.092 4.733 4.640 0.002 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 -0.648 120.621 121.300 -0.052 0.000 2.989 11 W HA 0.308 4.969 4.660 0.001 0.000 0.344 11 W C -1.065 175.400 176.519 -0.090 0.000 1.233 11 W CA -0.997 56.322 57.345 -0.044 0.000 1.187 11 W CB 0.005 29.469 29.460 0.008 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 4.743 4.640 0.002 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 2.252 122.647 120.300 0.158 0.000 2.172 13 Y HA -0.142 4.409 4.550 0.001 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 0.211 0.000 1.171 13 Y CB -0.829 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 4.175 3.960 0.002 0.000 0.212 14 G HA3 0.215 4.175 3.960 0.002 0.000 0.212 14 G C 1.793 176.796 174.900 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 0.995 123.928 122.820 0.188 0.000 2.009 15 A HA -0.117 4.204 4.320 0.002 0.000 0.222 15 A C 2.138 179.671 177.584 -0.085 0.000 1.175 15 A CA 1.321 53.378 52.037 0.033 0.000 0.651 15 A CB -0.292 18.712 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 4.399 4.340 0.002 0.000 0.228 16 L C 0.493 177.411 176.870 0.079 0.000 1.133 16 L CA -0.301 54.514 54.840 -0.042 0.000 0.880 16 L CB -0.423 41.585 42.059 -0.086 0.000 1.033 16 L HN 0.361 nan 8.230 nan 0.000 0.450 17 E N 1.791 122.033 120.200 0.070 0.000 2.392 17 E HA 0.051 4.402 4.350 0.002 0.000 0.256 17 E C -1.528 175.036 176.600 -0.059 0.000 1.145 17 E CA -1.268 55.158 56.400 0.043 0.000 0.929 17 E CB 0.313 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 -0.017 nan 4.420 nan 0.000 0.251 18 P C 0.720 178.028 177.300 0.014 0.000 1.223 18 P CA 0.654 63.705 63.100 -0.081 0.000 0.796 18 P CB 0.147 31.768 31.700 -0.131 0.000 1.068 19 H N 0.458 119.621 119.070 0.155 0.000 2.394 19 H HA -0.013 4.544 4.556 0.002 0.000 0.297 19 H C 0.924 176.473 175.328 0.370 0.000 1.113 19 H CA 0.988 57.181 56.048 0.243 0.000 1.277 19 H CB -0.070 29.791 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 4.208 4.170 0.002 0.000 0.288 20 I C -0.105 176.202 176.117 0.317 0.000 1.077 20 I CA -0.728 60.842 61.300 0.449 0.000 1.051 20 I CB 2.281 40.559 38.000 0.464 0.000 1.234 20 I HN -0.011 nan 8.210 nan 0.000 0.425 21 S N 4.108 119.971 115.700 0.273 0.000 2.533 21 S HA 0.135 4.605 4.470 0.002 0.000 0.282 21 S C 1.374 176.101 174.600 0.210 0.000 1.304 21 S CA 0.190 58.506 58.200 0.192 0.000 1.063 21 S CB 1.380 64.655 63.200 0.124 0.000 0.881 21 S HN 0.881 nan 8.310 nan 0.000 0.493 22 G N 2.694 111.606 108.800 0.188 0.000 2.505 22 G HA2 -0.336 3.625 3.960 0.002 0.000 0.220 22 G HA3 -0.336 3.625 3.960 0.002 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 0.039 119.911 119.800 0.121 0.000 2.062 23 Q HA -0.196 4.145 4.340 0.002 0.000 0.209 23 Q C 2.546 178.593 176.000 0.078 0.000 0.996 23 Q CA 1.991 57.846 55.803 0.086 0.000 0.859 23 Q CB -0.288 28.497 28.738 0.078 0.000 0.920 23 Q HN 0.602 nan 8.270 nan 0.000 0.415 24 I N 0.774 121.417 120.570 0.121 0.000 2.127 24 I HA -0.322 3.849 4.170 0.002 0.000 0.241 24 I C 2.132 178.374 176.117 0.208 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 0.314 nan 8.210 nan 0.000 0.405 25 N N 0.702 119.558 118.700 0.261 0.000 2.091 25 N HA -0.263 4.478 4.740 0.002 0.000 0.193 25 N C 1.725 177.129 175.510 -0.177 0.000 1.021 25 N CA 1.618 54.837 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 0.472 nan 8.380 nan 0.000 0.429 26 E N 0.702 120.610 120.200 -0.486 0.000 2.007 26 E HA -0.113 4.238 4.350 0.002 0.000 0.194 26 E C 2.157 178.631 176.600 -0.210 0.000 0.999 26 E CA 0.889 56.799 56.400 -0.817 0.000 0.811 26 E CB -0.239 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 0.193 121.406 121.223 -0.018 0.000 2.021 27 L HA -0.291 4.050 4.340 0.002 0.000 0.215 27 L C 2.723 179.755 176.870 0.271 0.000 1.074 27 L CA 1.990 56.895 54.840 0.108 0.000 0.760 27 L CB -0.670 41.468 42.059 0.131 0.000 0.889 27 L HN 0.425 nan 8.230 nan 0.000 0.433 28 H N -1.576 117.604 119.070 0.184 0.000 2.253 28 H HA -0.252 4.305 4.556 0.002 0.000 0.296 28 H C 2.444 178.005 175.328 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 0.222 119.496 119.070 0.340 0.000 2.253 29 H HA -0.141 4.416 4.556 0.002 0.000 0.296 29 H C 2.563 177.925 175.328 0.057 0.000 1.067 29 H CA 2.223 58.332 56.048 0.102 0.000 1.245 29 H CB -0.263 29.284 29.762 -0.357 0.000 1.364 29 H HN 0.455 nan 8.280 nan 0.000 0.494 30 S N 0.167 115.926 115.700 0.098 0.000 2.442 30 S HA -0.066 4.405 4.470 0.002 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 63.417 63.200 0.133 0.000 0.773 30 S HN 0.276 nan 8.310 nan 0.000 0.504 31 K N 0.915 121.295 120.400 -0.032 0.000 2.253 31 K HA 0.259 4.580 4.320 0.002 0.000 0.225 31 K C 2.192 178.643 176.600 -0.248 0.000 1.037 31 K CA 0.954 57.149 56.287 -0.153 0.000 0.928 31 K CB -1.282 31.098 32.500 -0.200 0.000 1.057 31 K HN 0.453 nan 8.250 nan 0.000 0.462 32 H N 0.402 119.350 119.070 -0.203 0.000 2.290 32 H HA -0.146 4.411 4.556 0.001 0.000 0.298 32 H C 2.294 177.373 175.328 -0.416 0.000 1.087 32 H CA 2.028 57.842 56.048 -0.389 0.000 1.291 32 H CB -0.262 29.237 29.762 -0.438 0.000 1.369 32 H HN 0.436 nan 8.280 nan 0.000 0.492 33 H N 0.572 119.540 119.070 -0.170 0.000 2.270 33 H HA -0.101 4.456 4.556 0.001 0.000 0.299 33 H C 2.439 177.664 175.328 -0.172 0.000 1.077 33 H CA 1.382 57.376 56.048 -0.090 0.000 1.294 33 H CB -0.007 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 -0.282 122.517 122.820 -0.035 0.000 1.944 34 A HA -0.350 3.971 4.320 0.002 0.000 0.222 34 A C 2.429 179.927 177.584 -0.143 0.000 1.237 34 A CA 2.752 54.707 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 -1.622 112.790 114.554 -0.235 0.000 2.701 35 T HA -0.108 4.243 4.350 0.002 0.000 0.263 35 T C 1.750 176.303 174.700 -0.246 0.000 1.040 35 T CA 1.696 63.620 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 -0.145 0.000 2.193 36 Y HA -0.109 4.442 4.550 0.002 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 -1.278 37.025 38.460 -0.261 0.000 0.976 36 Y HN 0.016 nan 8.280 nan 0.000 0.520 37 V N 0.337 120.188 119.914 -0.106 0.000 2.490 37 V HA -0.304 3.817 4.120 0.002 0.000 0.250 37 V C 2.330 178.370 176.094 -0.089 0.000 1.061 37 V CA 2.270 64.403 62.300 -0.280 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 0.413 120.778 120.400 -0.059 0.000 2.137 38 K HA 0.030 4.351 4.320 0.002 0.000 0.202 38 K C 2.144 178.752 176.600 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 31.935 32.500 -0.031 0.000 0.741 38 K HN 0.320 nan 8.250 nan 0.000 0.452 39 G N 0.856 109.664 108.800 0.014 0.000 2.440 39 G HA2 -0.300 3.661 3.960 0.002 0.000 0.218 39 G HA3 -0.300 3.661 3.960 0.002 0.000 0.218 39 G C 1.621 176.555 174.900 0.055 0.000 1.154 39 G CA 1.035 46.171 45.100 0.059 0.000 0.767 39 G HN 0.459 nan 8.290 nan 0.000 0.552 40 A N 1.641 124.468 122.820 0.011 0.000 1.859 40 A HA -0.252 4.069 4.320 0.002 0.000 0.218 40 A C 2.307 179.938 177.584 0.077 0.000 1.209 40 A CA 2.249 54.246 52.037 -0.068 0.000 0.639 40 A CB -0.827 18.010 19.000 -0.272 0.000 0.835 40 A HN 0.366 nan 8.150 nan 0.000 0.450 41 N N 0.346 119.147 118.700 0.168 0.000 2.137 41 N HA -0.147 4.594 4.740 0.002 0.000 0.190 41 N C 1.249 176.837 175.510 0.129 0.000 1.017 41 N CA 1.643 54.820 53.050 0.212 0.000 0.859 41 N CB -0.517 38.073 38.487 0.172 0.000 1.002 41 N HN 0.533 nan 8.380 nan 0.000 0.428 42 D N 0.803 121.256 120.400 0.089 0.000 2.075 42 D HA -0.016 4.625 4.640 0.002 0.000 0.196 42 D C 1.939 178.287 176.300 0.080 0.000 0.985 42 D CA 1.318 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 0.972 123.841 122.820 0.083 0.000 1.971 43 A HA -0.230 4.091 4.320 0.002 0.000 0.222 43 A C 2.561 180.199 177.584 0.091 0.000 1.182 43 A CA 1.806 53.894 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 -0.416 119.566 119.914 0.113 0.000 2.287 44 V HA -0.307 3.814 4.120 0.002 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 -1.265 30.671 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 4.074 4.320 0.002 0.000 0.218 45 A C 2.292 179.912 177.584 0.061 0.000 1.188 45 A CA 1.948 54.026 52.037 0.069 0.000 0.631 45 A CB -0.439 18.599 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 4.350 4.320 0.002 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 31.958 32.500 0.060 0.000 0.715 46 K HN 0.545 nan 8.250 nan 0.000 0.439 47 L N 0.852 122.127 121.223 0.087 0.000 2.083 47 L HA -0.193 4.148 4.340 0.002 0.000 0.209 47 L C 2.500 179.436 176.870 0.109 0.000 1.083 47 L CA 1.210 56.116 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 0.208 120.456 120.200 0.080 0.000 2.058 48 E HA -0.297 4.054 4.350 0.002 0.000 0.194 48 E C 2.130 178.761 176.600 0.051 0.000 0.997 48 E CA 1.614 58.052 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 -0.555 119.671 120.200 0.044 0.000 2.107 49 E HA -0.155 4.196 4.350 0.002 0.000 0.191 49 E C 1.915 178.516 176.600 0.002 0.000 0.982 49 E CA 0.714 57.128 56.400 0.022 0.000 0.809 49 E CB -0.061 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 1.771 124.605 122.820 0.023 0.000 1.865 50 A HA -0.214 4.107 4.320 0.002 0.000 0.217 50 A C 2.156 179.616 177.584 -0.206 0.000 1.191 50 A CA 1.654 53.657 52.037 -0.057 0.000 0.623 50 A CB -0.515 18.571 19.000 0.143 0.000 0.826 50 A HN 0.202 nan 8.150 nan 0.000 0.444 51 R N -0.419 120.092 120.500 0.019 0.000 2.096 51 R HA -0.032 4.309 4.340 0.002 0.000 0.235 51 R C 2.330 178.620 176.300 -0.018 0.000 1.127 51 R CA 1.159 57.283 56.100 0.041 0.000 0.968 51 R CB -0.518 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 1.458 124.273 122.820 -0.008 0.000 2.067 52 A HA -0.103 4.218 4.320 0.002 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 0.180 nan 8.150 nan 0.000 0.452 53 K N -0.400 119.958 120.400 -0.068 0.000 2.373 53 K HA 0.114 4.434 4.320 0.002 0.000 0.202 53 K C -0.531 176.001 176.600 -0.114 0.000 1.025 53 K CA -0.019 56.224 56.287 -0.074 0.000 1.115 53 K CB 0.372 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 1.687 121.789 120.200 -0.163 0.000 2.365 54 E HA -0.234 4.117 4.350 0.002 0.000 0.237 54 E C -0.688 175.760 176.600 -0.253 0.000 1.238 54 E CA 1.010 57.288 56.400 -0.204 0.000 0.718 54 E CB -1.182 28.471 29.700 -0.079 0.000 1.218 54 E HN 0.340 nan 8.360 nan 0.000 0.387 55 D N -0.105 120.085 120.400 -0.350 0.000 2.446 55 D HA 0.137 4.778 4.640 0.002 0.000 0.251 55 D C -0.222 175.905 176.300 -0.287 0.000 1.137 55 D CA -0.518 53.345 54.000 -0.229 0.000 0.890 55 D CB 0.479 41.209 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 4.714 4.556 0.002 0.000 0.293 56 H C 1.385 176.720 175.328 0.011 0.000 1.156 56 H CA 0.087 56.142 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 0.424 nan 8.280 nan 0.000 0.538 57 S N -0.138 115.607 115.700 0.075 0.000 2.382 57 S HA -0.095 4.376 4.470 0.002 0.000 0.228 57 S C 1.936 176.570 174.600 0.057 0.000 1.027 57 S CA 0.751 58.984 58.200 0.055 0.000 0.991 57 S CB 0.068 63.284 63.200 0.026 0.000 0.823 57 S HN 0.357 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 4.828 4.320 0.002 0.000 0.261 58 A C 1.481 179.105 177.584 0.066 0.000 1.323 58 A CA -0.287 51.783 52.037 0.054 0.000 0.913 58 A CB -0.778 18.249 19.000 0.045 0.000 1.028 58 A HN 0.442 nan 8.150 nan 0.000 0.511 59 I N -0.472 120.148 120.570 0.084 0.000 2.185 59 I HA -0.308 3.863 4.170 0.002 0.000 0.246 59 I C 2.073 178.210 176.117 0.033 0.000 1.088 59 I CA 1.784 63.121 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 -0.613 120.627 121.223 0.028 0.000 2.042 60 L HA -0.211 4.130 4.340 0.002 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 -0.590 120.651 121.223 0.031 0.000 2.179 61 L HA -0.102 4.239 4.340 0.002 0.000 0.208 61 L C 1.875 178.773 176.870 0.046 0.000 1.096 61 L CA 1.726 56.587 54.840 0.034 0.000 0.779 61 L CB -0.674 41.403 42.059 0.030 0.000 0.922 61 L HN 0.299 nan 8.230 nan 0.000 0.443 62 N N -0.836 117.896 118.700 0.052 0.000 2.270 62 N HA -0.128 4.613 4.740 0.002 0.000 0.181 62 N C 1.368 176.914 175.510 0.059 0.000 1.016 62 N CA 1.016 54.103 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 4.209 4.350 0.002 0.000 0.193 63 E C 1.641 178.274 176.600 0.055 0.000 0.988 63 E CA 0.679 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 0.058 0.000 2.116 64 K HA -0.051 4.269 4.320 0.002 0.000 0.203 64 K C 1.703 178.379 176.600 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 1.202 119.971 118.700 0.115 0.000 2.250 65 N HA -0.134 4.607 4.740 0.002 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 4.318 4.340 0.002 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 -0.384 122.489 122.820 0.088 0.000 1.841 67 A HA -0.223 4.098 4.320 0.002 0.000 0.214 67 A C 2.213 179.859 177.584 0.102 0.000 1.195 67 A CA 1.664 53.750 52.037 0.080 0.000 0.611 67 A CB -1.260 17.788 19.000 0.080 0.000 0.835 67 A HN 0.551 nan 8.150 nan 0.000 0.443 68 F N 1.652 121.628 119.950 0.044 0.000 2.120 68 F HA -0.220 4.308 4.527 0.001 0.000 0.300 68 F C 2.070 177.904 175.800 0.057 0.000 1.095 68 F CA 2.238 60.282 58.000 0.073 0.000 1.249 68 F CB -0.143 38.931 39.000 0.123 0.000 0.995 68 F HN 0.253 nan 8.300 nan 0.000 0.480 69 N N 0.237 118.921 118.700 -0.026 0.000 2.368 69 N HA -0.085 4.656 4.740 0.002 0.000 0.176 69 N C 1.920 177.323 175.510 -0.178 0.000 1.021 69 N CA 1.041 54.019 53.050 -0.120 0.000 0.888 69 N CB -0.370 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 1.632 122.756 121.223 -0.164 0.000 2.131 70 L HA -0.020 4.321 4.340 0.002 0.000 0.210 70 L C 2.188 178.934 176.870 -0.207 0.000 1.092 70 L CA 1.246 55.948 54.840 -0.230 0.000 0.759 70 L CB -0.464 41.462 42.059 -0.222 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 4.316 4.320 0.002 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 -1.593 17.319 19.000 -0.148 0.000 0.829 71 A HN 0.490 nan 8.150 nan 0.000 0.442 72 G N -1.433 106.968 108.800 -0.666 0.000 2.432 72 G HA2 -0.287 3.674 3.960 0.002 0.000 0.219 72 G HA3 -0.287 3.674 3.960 0.002 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 0.716 119.520 119.070 -0.443 0.000 2.293 73 H HA -0.021 4.536 4.556 0.002 0.000 0.300 73 H C 2.640 177.867 175.328 -0.169 0.000 1.082 73 H CA 1.464 57.380 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 1.918 121.682 119.914 -0.250 0.000 2.287 74 V HA -0.323 3.798 4.120 0.002 0.000 0.248 74 V C 2.248 178.147 176.094 -0.325 0.000 1.053 74 V CA 2.132 64.256 62.300 -0.293 0.000 1.027 74 V CB -0.502 31.168 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 4.537 4.740 0.002 0.000 0.188 75 N C 1.697 176.861 175.510 -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 -1.591 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 4.588 4.556 0.002 0.000 0.296 76 H C 1.883 177.194 175.328 -0.028 0.000 1.079 76 H CA 1.678 57.561 56.048 -0.275 0.000 1.322 76 H CB -0.196 29.229 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 4.213 4.350 0.002 0.000 0.264 77 T C 2.095 176.971 174.700 0.293 0.000 1.045 77 T CA 1.547 63.947 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 0.486 121.125 120.570 0.115 0.000 2.361 78 I HA -0.158 4.013 4.170 0.002 0.000 0.251 78 I C 2.409 178.627 176.117 0.169 0.000 1.133 78 I CA 1.058 62.420 61.300 0.102 0.000 1.413 78 I CB -0.347 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 1.458 122.702 121.300 -0.092 0.000 2.338 79 W HA -0.251 4.410 4.660 0.001 0.000 0.304 79 W C 1.990 178.535 176.519 0.043 0.000 1.212 79 W CA 1.481 58.788 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 1.120 122.618 121.300 0.329 0.000 2.333 80 W HA -0.207 4.454 4.660 0.002 0.000 0.316 80 W C 2.545 179.153 176.519 0.149 0.000 1.215 80 W CA 1.095 58.549 57.345 0.182 0.000 1.278 80 W CB -0.993 28.582 29.460 0.192 0.000 1.154 80 W HN -0.335 nan 8.180 nan 0.000 0.486 81 K N 0.432 121.034 120.400 0.336 0.000 2.152 81 K HA -0.148 4.172 4.320 0.002 0.000 0.206 81 K C 1.341 178.027 176.600 0.142 0.000 1.048 81 K CA 1.338 57.760 56.287 0.226 0.000 0.933 81 K CB -0.802 31.801 32.500 0.172 0.000 0.721 81 K HN 0.466 nan 8.250 nan 0.000 0.447 82 N N 0.180 118.928 118.700 0.079 0.000 2.409 82 N HA -0.012 4.729 4.740 0.002 0.000 0.179 82 N C 0.353 175.806 175.510 -0.096 0.000 1.032 82 N CA -0.037 52.997 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 0.264 121.465 121.223 -0.037 0.000 2.418 83 L HA 0.293 4.634 4.340 0.002 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 43.554 42.059 0.028 0.000 1.124 83 L HN -0.091 nan 8.230 nan 0.000 0.456 84 S N 0.921 116.481 115.700 -0.233 0.000 2.542 84 S HA 0.397 4.868 4.470 0.002 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 -0.015 118.637 118.700 -0.079 0.000 2.375 86 N HA 0.115 4.856 4.740 0.002 0.000 0.220 86 N C 1.064 176.566 175.510 -0.014 0.000 1.170 86 N CA 0.246 53.280 53.050 -0.026 0.000 0.833 86 N CB -0.281 38.205 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 4.581 3.960 0.002 0.000 0.287 87 G HA3 0.620 4.581 3.960 0.002 0.000 0.287 87 G C 0.410 175.323 174.900 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 4.321 3.960 0.002 0.000 0.634 88 G HA3 0.360 4.321 3.960 0.002 0.000 0.634 88 G C -0.207 174.825 174.900 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 -0.730 119.726 120.400 0.092 0.000 3.685 89 D HA -0.169 4.472 4.640 0.002 0.000 0.152 89 D C 0.776 176.918 176.300 -0.263 0.000 0.966 89 D CA 1.984 55.944 54.000 -0.066 0.000 1.085 89 D CB -0.620 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 0.564 120.612 120.400 -0.588 0.000 2.395 90 K HA 0.590 4.911 4.320 0.002 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 -1.281 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 0.046 nan 4.420 nan 0.000 0.274 91 P C -0.753 176.210 177.300 -0.560 0.000 1.246 91 P CA -0.157 62.346 63.100 -0.996 0.000 0.795 91 P CB 0.979 32.102 31.700 -0.962 0.000 1.006 92 T N -3.691 110.676 114.554 -0.312 0.000 2.888 92 T HA 0.617 4.968 4.350 0.002 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 1.074 69.848 68.868 -0.157 0.000 1.214 92 T HN 0.715 nan 8.240 nan 0.000 0.533 93 G N 0.763 109.492 108.800 -0.118 0.000 2.651 93 G HA2 -0.349 3.611 3.960 0.002 0.000 0.315 93 G HA3 -0.349 3.611 3.960 0.002 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 4.204 4.350 0.002 0.000 0.195 94 E C 2.734 179.252 176.600 -0.137 0.000 1.000 94 E CA 1.664 58.058 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 0.407 nan 8.360 nan 0.000 0.448 95 L N 0.961 122.046 121.223 -0.231 0.000 2.012 95 L HA -0.161 4.180 4.340 0.002 0.000 0.210 95 L C 2.252 178.921 176.870 -0.335 0.000 1.073 95 L CA 2.351 56.907 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 -0.401 122.264 122.820 -0.258 0.000 1.908 96 A HA -0.174 4.147 4.320 0.002 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 17.538 19.000 -0.297 0.000 0.818 96 A HN 0.644 nan 8.150 nan 0.000 0.445 97 A N -0.210 122.530 122.820 -0.134 0.000 1.902 97 A HA 0.169 4.490 4.320 0.002 0.000 0.217 97 A C 2.540 180.090 177.584 -0.057 0.000 1.181 97 A CA 2.127 54.120 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 0.189 122.942 122.820 -0.112 0.000 1.903 98 A HA -0.220 4.101 4.320 0.002 0.000 0.219 98 A C 2.149 179.730 177.584 -0.005 0.000 1.191 98 A CA 1.866 53.851 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 -0.640 119.908 120.570 -0.036 0.000 2.113 99 I HA -0.291 3.880 4.170 0.002 0.000 0.238 99 I C 3.018 179.240 176.117 0.174 0.000 1.070 99 I CA 1.257 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 4.045 4.320 0.002 0.000 0.218 100 A C 2.131 179.753 177.584 0.063 0.000 1.175 100 A CA 2.030 54.119 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 0.032 0.000 2.277 101 D HA 0.059 4.700 4.640 0.002 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 -0.560 122.224 122.820 -0.060 0.000 1.975 102 A HA 0.062 4.383 4.320 0.002 0.000 0.215 102 A C 1.009 178.223 177.584 -0.617 0.000 1.170 102 A CA 0.501 52.341 52.037 -0.328 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 -1.689 118.316 119.950 0.091 0.000 2.815 103 F HA 0.429 4.957 4.527 0.002 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 0.664 39.796 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 3.643 3.960 0.002 0.000 0.224 104 G HA3 -0.318 3.643 3.960 0.002 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 5.135 4.470 0.002 0.000 0.273 105 S C 0.399 175.102 174.600 0.172 0.000 1.168 105 S CA 0.430 58.705 58.200 0.124 0.000 0.817 105 S CB 1.109 64.357 63.200 0.079 0.000 1.146 105 S HN 1.386 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 4.663 4.527 0.001 0.000 0.299 106 F C 1.612 177.414 175.800 0.003 0.000 1.090 106 F CA 1.565 59.540 58.000 -0.043 0.000 1.392 106 F CB -0.153 38.736 39.000 -0.184 0.000 1.053 106 F HN 0.643 nan 8.300 nan 0.000 0.521 107 D N 0.474 120.871 120.400 -0.006 0.000 2.224 107 D HA -0.116 4.525 4.640 0.002 0.000 0.205 107 D C 2.010 178.221 176.300 -0.148 0.000 0.965 107 D CA 0.756 54.662 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 0.151 120.537 120.400 -0.023 0.000 2.097 108 K HA -0.110 4.211 4.320 0.002 0.000 0.205 108 K C 2.095 178.688 176.600 -0.012 0.000 1.050 108 K CA 0.540 56.840 56.287 0.020 0.000 0.938 108 K CB -0.213 32.349 32.500 0.104 0.000 0.718 108 K HN 0.178 nan 8.250 nan 0.000 0.442 109 F N 1.926 121.759 119.950 -0.194 0.000 2.163 109 F HA -0.107 4.421 4.527 0.001 0.000 0.297 109 F C 2.422 177.989 175.800 -0.388 0.000 1.094 109 F CA 1.060 58.807 58.000 -0.421 0.000 1.290 109 F CB -0.134 38.521 39.000 -0.575 0.000 1.017 109 F HN -0.203 nan 8.300 nan 0.000 0.483 110 R N 0.806 120.865 120.500 -0.734 0.000 2.115 110 R HA -0.225 4.116 4.340 0.002 0.000 0.239 110 R C 2.538 178.603 176.300 -0.391 0.000 1.133 110 R CA 1.969 57.539 56.100 -0.884 0.000 0.935 110 R CB -1.037 28.679 30.300 -0.973 0.000 0.853 110 R HN 0.473 nan 8.270 nan 0.000 0.433 111 A N 0.509 123.152 122.820 -0.295 0.000 1.870 111 A HA -0.382 3.939 4.320 0.002 0.000 0.219 111 A C 2.116 179.673 177.584 -0.044 0.000 1.224 111 A CA 2.196 54.158 52.037 -0.124 0.000 0.650 111 A CB -1.099 17.837 19.000 -0.106 0.000 0.836 111 A HN 0.649 nan 8.150 nan 0.000 0.454 112 Q N -2.045 117.687 119.800 -0.114 0.000 2.124 112 Q HA -0.190 4.151 4.340 0.002 0.000 0.202 112 Q C 1.867 177.806 176.000 -0.102 0.000 0.977 112 Q CA 1.878 57.632 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 0.082 119.811 119.950 -0.369 0.000 2.186 113 F HA -0.175 4.353 4.527 0.001 0.000 0.299 113 F C 2.158 177.927 175.800 -0.050 0.000 1.090 113 F CA 1.930 59.758 58.000 -0.286 0.000 1.307 113 F CB -0.162 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 4.556 4.556 0.002 0.000 0.301 114 H C 2.177 177.472 175.328 -0.054 0.000 1.082 114 H CA 1.613 57.722 56.048 0.101 0.000 1.342 114 H CB -0.374 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 4.249 4.320 0.002 0.000 0.217 115 A C 2.626 180.116 177.584 -0.157 0.000 1.181 115 A CA 1.696 53.689 52.037 -0.073 0.000 0.623 115 A CB -1.448 17.548 19.000 -0.008 0.000 0.818 115 A HN 0.629 nan 8.150 nan 0.000 0.443 116 A N 0.121 122.833 122.820 -0.180 0.000 1.859 116 A HA -0.025 4.296 4.320 0.002 0.000 0.218 116 A C 2.583 180.024 177.584 -0.240 0.000 1.209 116 A CA 3.019 54.931 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 1.227 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 4.204 4.320 0.002 0.000 0.216 117 A C 2.374 179.782 177.584 -0.293 0.000 1.190 117 A CA 2.815 54.640 52.037 -0.354 0.000 0.617 117 A CB -1.598 17.130 19.000 -0.454 0.000 0.827 117 A HN 0.940 nan 8.150 nan 0.000 0.443 118 T N -2.285 112.050 114.554 -0.365 0.000 3.051 118 T HA -0.041 4.310 4.350 0.002 0.000 0.269 118 T C 1.168 175.753 174.700 -0.190 0.000 1.127 118 T CA 1.644 63.553 62.100 -0.318 0.000 1.107 118 T CB -0.806 67.798 68.868 -0.441 0.000 0.898 118 T HN 0.631 nan 8.240 nan 0.000 0.517 119 T N -0.493 113.969 114.554 -0.153 0.000 3.215 119 T HA 0.479 4.830 4.350 0.002 0.000 0.271 119 T C 0.240 174.885 174.700 -0.092 0.000 1.012 119 T CA -0.610 61.430 62.100 -0.101 0.000 0.899 119 T CB -0.440 68.384 68.868 -0.073 0.000 1.089 119 T HN 0.159 nan 8.240 nan 0.000 0.552 120 V N 1.882 121.734 119.914 -0.104 0.000 2.740 120 V HA 0.160 4.281 4.120 0.002 0.000 0.303 120 V C 0.556 176.550 176.094 -0.166 0.000 1.054 120 V CA -0.182 62.056 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 3.074 122.722 119.800 -0.254 0.000 2.571 121 Q HA 0.521 4.862 4.340 0.002 0.000 0.222 121 Q C 0.614 176.454 176.000 -0.267 0.000 1.167 121 Q CA 0.704 56.365 55.803 -0.237 0.000 0.966 121 Q CB 0.627 29.222 28.738 -0.239 0.000 1.274 121 Q HN 1.117 nan 8.270 nan 0.000 0.552 122 G N 0.431 109.093 108.800 -0.230 0.000 2.408 122 G HA2 -0.184 3.777 3.960 0.002 0.000 0.204 122 G HA3 -0.184 3.777 3.960 0.002 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 0.081 115.482 115.700 -0.498 0.000 2.617 123 S HA 0.719 5.190 4.470 0.002 0.000 0.259 123 S C 0.733 175.005 174.600 -0.547 0.000 1.301 123 S CA 1.358 59.041 58.200 -0.863 0.000 0.984 123 S CB 0.834 63.035 63.200 -1.665 0.000 0.954 123 S HN 2.347 nan 8.310 nan 0.000 0.572 124 G N -0.458 108.020 108.800 -0.536 0.000 2.341 124 G HA2 0.372 4.332 3.960 0.002 0.000 0.293 124 G HA3 0.372 4.332 3.960 0.002 0.000 0.293 124 G C -2.540 172.427 174.900 0.112 0.000 1.298 124 G CA -0.924 44.201 45.100 0.041 0.000 0.868 124 G HN 0.578 nan 8.290 nan 0.000 0.540 125 W N -0.925 120.392 121.300 0.028 0.000 3.074 125 W HA 0.733 5.394 4.660 0.002 0.000 0.332 125 W C -0.089 176.360 176.519 -0.118 0.000 1.253 125 W CA -0.105 57.212 57.345 -0.048 0.000 1.180 125 W CB 2.121 31.557 29.460 -0.040 0.000 1.445 125 W HN 1.145 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 5.254 4.320 0.002 0.000 0.320 126 A C -0.926 176.616 177.584 -0.071 0.000 1.217 126 A CA -0.439 51.426 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 0.971 nan 8.150 nan 0.000 0.504 127 A N 2.182 125.050 122.820 0.080 0.000 2.393 127 A HA 0.640 4.961 4.320 0.002 0.000 0.306 127 A C -1.114 176.742 177.584 0.452 0.000 1.050 127 A CA -0.497 51.713 52.037 0.288 0.000 0.724 127 A CB 1.111 20.188 19.000 0.129 0.000 1.248 127 A HN 1.490 nan 8.150 nan 0.000 0.424 128 L N 2.814 124.372 121.223 0.558 0.000 2.255 128 L HA 0.716 5.057 4.340 0.002 0.000 0.289 128 L C 0.352 177.506 176.870 0.473 0.000 1.046 128 L CA 0.351 55.536 54.840 0.574 0.000 0.816 128 L CB 0.603 43.018 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 4.296 3.960 0.002 0.000 0.300 129 G HA3 0.336 4.296 3.960 0.002 0.000 0.300 129 G C -2.061 173.133 174.900 0.491 0.000 1.269 129 G CA -0.640 44.724 45.100 0.440 0.000 0.959 129 G HN 0.646 nan 8.290 nan 0.000 0.478 130 W N 2.081 123.521 121.300 0.233 0.000 2.433 130 W HA 0.486 5.147 4.660 0.001 0.000 0.315 130 W C -1.486 175.136 176.519 0.172 0.000 1.087 130 W CA -0.638 56.835 57.345 0.212 0.000 1.205 130 W CB 1.865 31.419 29.460 0.156 0.000 1.288 130 W HN 0.445 nan 8.180 nan 0.000 0.504 131 D N 3.750 123.710 120.400 -0.733 0.000 2.393 131 D HA 0.061 4.702 4.640 0.002 0.000 0.232 131 D C 1.506 177.332 176.300 -0.790 0.000 1.192 131 D CA 0.159 53.827 54.000 -0.552 0.000 0.882 131 D CB 1.181 41.809 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 4.185 4.350 0.002 0.000 0.270 132 T C 1.787 176.444 174.700 -0.071 0.000 1.107 132 T CA 0.164 62.238 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 2.190 123.349 121.223 -0.107 0.000 1.961 133 L HA 0.289 4.630 4.340 0.002 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 4.056 3.960 0.002 0.000 0.290 134 G HA3 0.096 4.056 3.960 0.002 0.000 0.290 134 G C 0.038 174.816 174.900 -0.203 0.000 1.077 134 G CA 0.037 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 4.538 4.740 0.002 0.000 0.258 135 N C 0.122 175.184 175.510 -0.747 0.000 0.978 135 N CA 0.995 53.740 53.050 -0.509 0.000 0.777 135 N CB -0.456 38.094 38.487 0.105 0.000 0.907 135 N HN 0.485 nan 8.380 nan 0.000 0.543 136 K N 0.159 120.043 120.400 -0.861 0.000 2.258 136 K HA 0.545 4.866 4.320 0.002 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 4.731 4.340 0.002 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 0.398 42.654 42.059 0.328 0.000 1.211 137 L HN 0.404 nan 8.230 nan 0.000 0.422 138 L N 4.154 125.539 121.223 0.269 0.000 2.303 138 L HA 0.640 4.981 4.340 0.002 0.000 0.256 138 L C -0.668 176.345 176.870 0.239 0.000 1.034 138 L CA -0.644 54.300 54.840 0.172 0.000 0.832 138 L CB 2.225 44.168 42.059 -0.193 0.000 1.403 138 L HN 0.296 nan 8.230 nan 0.000 0.419 139 I N 0.619 121.218 120.570 0.048 0.000 2.433 139 I HA 0.477 4.648 4.170 0.002 0.000 0.292 139 I C -1.188 174.729 176.117 -0.335 0.000 1.001 139 I CA -0.134 61.201 61.300 0.058 0.000 1.119 139 I CB 1.540 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 3.370 123.389 119.950 0.114 0.000 2.538 140 F HA 0.443 4.971 4.527 0.001 0.000 0.325 140 F C 0.215 176.028 175.800 0.022 0.000 1.066 140 F CA -0.670 57.373 58.000 0.072 0.000 0.946 140 F CB 1.514 40.573 39.000 0.098 0.000 1.199 140 F HN 0.330 nan 8.300 nan 0.000 0.473 141 Q N 2.328 122.241 119.800 0.189 0.000 2.431 141 Q HA 0.484 4.825 4.340 0.002 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 30.014 28.738 0.127 0.000 1.207 141 Q HN 0.576 nan 8.270 nan 0.000 0.490 142 V N 4.927 124.980 119.914 0.231 0.000 2.508 142 V HA 0.127 4.248 4.120 0.002 0.000 0.281 142 V C -0.335 175.988 176.094 0.382 0.000 1.041 142 V CA -0.363 62.109 62.300 0.287 0.000 1.016 142 V CB -0.247 31.749 31.823 0.287 0.000 0.984 142 V HN 0.567 nan 8.190 nan 0.000 0.478 143 Y N 2.760 123.164 120.300 0.173 0.000 2.310 143 Y HA 0.391 4.942 4.550 0.002 0.000 0.326 143 Y C 0.967 176.970 175.900 0.172 0.000 1.151 143 Y CA -1.178 56.982 58.100 0.099 0.000 1.195 143 Y CB 0.445 38.924 38.460 0.033 0.000 1.210 143 Y HN 0.812 nan 8.280 nan 0.000 0.483 144 D N 0.190 120.753 120.400 0.272 0.000 4.072 144 D HA -0.297 4.344 4.640 0.002 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 4.395 4.340 0.002 0.000 0.250 145 Q C 0.566 176.680 176.000 0.191 0.000 0.791 145 Q CA 0.256 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 4.634 4.340 0.002 0.000 0.305 146 Q C -0.809 175.179 176.000 -0.021 0.000 0.876 146 Q CA -0.090 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 0.822 115.345 114.554 -0.050 0.000 2.923 147 T HA 0.453 4.804 4.350 0.002 0.000 0.311 147 T C -0.367 174.064 174.700 -0.448 0.000 1.183 147 T CA -0.388 61.517 62.100 -0.326 0.000 1.020 147 T CB 1.251 70.092 68.868 -0.043 0.000 1.165 147 T HN 0.259 nan 8.240 nan 0.000 0.482 148 N N 0.276 118.596 118.700 -0.633 0.000 3.198 148 N HA -0.103 4.638 4.740 0.002 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 -1.406 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 -2.023 117.808 119.950 -0.197 0.000 2.713 149 F HA 0.815 5.343 4.527 0.001 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 38.937 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 1.683 33.383 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 4.658 4.340 0.002 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 -0.113 41.951 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 3.750 3.960 0.002 0.000 0.242 152 G HA3 -0.211 3.750 3.960 0.002 0.000 0.242 152 G C 0.054 174.959 174.900 0.009 0.000 0.982 152 G CA -0.593 44.516 45.100 0.015 0.000 0.662 152 G HN 0.329 nan 8.290 nan 0.000 0.527 153 I N 1.223 121.771 120.570 -0.037 0.000 2.428 153 I HA 0.341 4.512 4.170 0.002 0.000 0.289 153 I C 0.883 176.994 176.117 -0.011 0.000 1.019 153 I CA -0.576 60.694 61.300 -0.049 0.000 1.351 153 I CB 1.505 39.369 38.000 -0.227 0.000 1.412 153 I HN -0.109 nan 8.210 nan 0.000 0.513 154 V N 8.322 128.305 119.914 0.114 0.000 2.364 154 V HA 0.240 4.361 4.120 0.002 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 1.022 32.966 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 0.086 177.453 177.300 0.110 0.000 1.227 155 P CA -0.000 63.122 63.100 0.037 0.000 0.781 155 P CB 1.623 33.276 31.700 -0.078 0.000 0.906 156 L N 1.650 122.976 121.223 0.171 0.000 2.738 156 L HA 0.351 4.692 4.340 0.002 0.000 0.175 156 L C 0.484 177.454 176.870 0.167 0.000 1.125 156 L CA 0.097 55.055 54.840 0.197 0.000 0.857 156 L CB -0.219 42.013 42.059 0.288 0.000 1.300 156 L HN 0.199 nan 8.230 nan 0.000 0.499 157 L N 1.060 122.414 121.223 0.218 0.000 2.381 157 L HA 0.600 4.941 4.340 0.002 0.000 0.274 157 L C -1.175 175.875 176.870 0.301 0.000 0.988 157 L CA -0.187 54.763 54.840 0.184 0.000 0.824 157 L CB 1.674 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 4.836 126.242 121.223 0.306 0.000 2.313 158 L HA 0.663 5.004 4.340 0.002 0.000 0.268 158 L C -1.259 175.934 176.870 0.539 0.000 1.010 158 L CA -1.133 53.948 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 1.404 122.914 121.223 0.479 0.000 2.568 159 L HA 0.390 4.731 4.340 0.002 0.000 0.262 159 L C -0.863 175.832 176.870 -0.292 0.000 0.980 159 L CA -0.406 54.480 54.840 0.078 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 4.724 124.409 120.400 -1.191 0.000 2.451 160 D HA 0.094 4.735 4.640 0.002 0.000 0.254 160 D C 0.605 176.399 176.300 -0.843 0.000 1.204 160 D CA 0.295 53.103 54.000 -1.986 0.000 0.896 160 D CB 0.815 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 3.130 122.341 119.600 -0.649 0.000 2.405 161 M HA 0.133 4.614 4.480 0.002 0.000 0.292 161 M C -0.717 175.508 176.300 -0.125 0.000 1.111 161 M CA -0.573 54.603 55.300 -0.207 0.000 0.979 161 M CB -0.611 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 1.527 122.448 121.300 -0.632 0.000 2.181 162 W HA 0.092 4.753 4.660 0.001 0.000 0.335 162 W C 1.531 177.617 176.519 -0.722 0.000 1.310 162 W CA 0.123 57.057 57.345 -0.684 0.000 1.226 162 W CB 0.331 29.094 29.460 -1.161 0.000 1.155 162 W HN 0.314 nan 8.180 nan 0.000 0.565 163 E N 0.498 120.453 120.200 -0.408 0.000 2.130 163 E HA -0.301 4.050 4.350 0.002 0.000 0.196 163 E C 1.796 177.974 176.600 -0.703 0.000 0.998 163 E CA 1.781 57.776 56.400 -0.674 0.000 0.806 163 E CB -0.304 29.121 29.700 -0.459 0.000 0.738 163 E HN 0.648 nan 8.360 nan 0.000 0.459 164 H N -1.296 117.572 119.070 -0.336 0.000 2.568 164 H HA 0.242 4.799 4.556 0.001 0.000 0.275 164 H C 1.311 176.275 175.328 -0.605 0.000 1.028 164 H CA 0.380 56.167 56.048 -0.435 0.000 1.173 164 H CB 0.139 29.590 29.762 -0.520 0.000 1.335 164 H HN 0.089 nan 8.280 nan 0.000 0.614 165 A N 0.751 123.276 122.820 -0.493 0.000 2.267 165 A HA 0.165 4.486 4.320 0.002 0.000 0.213 165 A C 0.971 178.287 177.584 -0.447 0.000 1.192 165 A CA 0.132 51.897 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 -6.711 112.981 119.950 -0.430 0.000 3.196 166 F HA 0.307 4.835 4.527 0.001 0.000 0.379 166 F C 0.721 176.479 175.800 -0.071 0.000 1.175 166 F CA -0.817 56.928 58.000 -0.426 0.000 0.940 166 F CB -0.485 37.871 39.000 -1.073 0.000 1.548 166 F HN -0.050 nan 8.300 nan 0.000 0.508 167 Y N 1.383 121.323 120.300 -0.599 0.000 2.274 167 Y HA -0.000 4.551 4.550 0.002 0.000 0.290 167 Y C 1.983 177.849 175.900 -0.058 0.000 1.145 167 Y CA 1.967 59.883 58.100 -0.306 0.000 1.203 167 Y CB -0.102 38.121 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 4.103 4.340 0.002 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 0.280 nan 8.230 nan 0.000 0.435 169 Q N -1.306 118.510 119.800 0.026 0.000 2.063 169 Q HA -0.134 4.207 4.340 0.002 0.000 0.194 169 Q C 1.891 177.776 176.000 -0.191 0.000 0.974 169 Q CA 1.209 56.967 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 0.445 120.785 120.300 0.068 0.000 2.511 170 Y HA 0.147 4.698 4.550 0.002 0.000 0.279 170 Y C 0.858 176.732 175.900 -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 0.155 nan 8.280 nan 0.000 0.529 171 K N 0.060 120.363 120.400 -0.160 0.000 1.844 171 K HA -0.336 3.985 4.320 0.002 0.000 0.160 171 K C 0.975 177.211 176.600 -0.606 0.000 1.448 171 K CA 1.665 57.509 56.287 -0.738 0.000 0.446 171 K CB -1.253 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 4.704 4.740 0.002 0.000 0.188 172 N C 0.005 175.596 175.510 0.135 0.000 1.146 172 N CA 1.087 54.180 53.050 0.071 0.000 0.893 172 N CB 0.083 38.636 38.487 0.111 0.000 0.975 172 N HN 0.206 nan 8.380 nan 0.000 0.451 173 V N 2.320 122.295 119.914 0.102 0.000 2.153 173 V HA 0.091 4.212 4.120 0.002 0.000 0.250 173 V C 1.690 177.764 176.094 -0.032 0.000 1.334 173 V CA -0.661 61.684 62.300 0.074 0.000 1.249 173 V CB -0.162 31.726 31.823 0.110 0.000 1.371 173 V HN 0.278 nan 8.190 nan 0.000 0.498 174 K N 2.351 122.634 120.400 -0.195 0.000 2.147 174 K HA -0.150 4.171 4.320 0.002 0.000 0.205 174 K C 1.924 178.338 176.600 -0.311 0.000 1.049 174 K CA 1.615 57.525 56.287 -0.629 0.000 0.936 174 K CB -0.744 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 0.892 120.731 119.914 -0.125 0.000 2.317 175 V HA -0.311 3.810 4.120 0.002 0.000 0.251 175 V C 1.556 177.675 176.094 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 -0.158 120.264 120.400 0.036 0.000 2.144 176 D HA -0.098 4.542 4.640 0.002 0.000 0.200 176 D C 1.785 178.012 176.300 -0.121 0.000 0.978 176 D CA 1.755 55.817 54.000 0.105 0.000 0.833 176 D CB -0.402 40.590 40.800 0.319 0.000 0.961 176 D HN 0.650 nan 8.370 nan 0.000 0.470 177 F N 1.632 121.178 119.950 -0.673 0.000 2.146 177 F HA 0.013 4.540 4.527 0.001 0.000 0.298 177 F C 1.994 177.549 175.800 -0.408 0.000 1.096 177 F CA 1.232 58.594 58.000 -1.064 0.000 1.275 177 F CB -0.351 37.976 39.000 -1.121 0.000 1.008 177 F HN -0.077 nan 8.300 nan 0.000 0.480 178 A N -0.120 122.342 122.820 -0.597 0.000 2.209 178 A HA -0.044 4.276 4.320 0.002 0.000 0.212 178 A C 2.111 179.644 177.584 -0.084 0.000 1.158 178 A CA 1.036 52.776 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 4.518 4.320 0.002 0.000 0.203 179 K C 2.336 179.008 176.600 0.120 0.000 1.041 179 K CA 0.743 57.136 56.287 0.178 0.000 0.969 179 K CB -0.219 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 1.574 124.405 122.820 0.019 0.000 1.958 180 A HA -0.242 4.078 4.320 0.002 0.000 0.221 180 A C 1.943 179.440 177.584 -0.146 0.000 1.178 180 A CA 1.531 53.594 52.037 0.045 0.000 0.642 180 A CB -0.877 18.246 19.000 0.204 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 4.240 4.527 0.001 0.000 0.298 181 F C 1.915 177.427 175.800 -0.480 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 0.429 nan 8.300 nan 0.000 0.483 182 W N 0.971 121.908 121.300 -0.604 0.000 2.350 182 W HA -0.193 4.468 4.660 0.001 0.000 0.289 182 W C 2.249 178.522 176.519 -0.409 0.000 1.215 182 W CA 1.146 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 0.067 nan 8.180 nan 0.000 0.541 183 N N 0.298 118.853 118.700 -0.241 0.000 2.550 183 N HA -0.078 4.663 4.740 0.002 0.000 0.186 183 N C 1.092 176.391 175.510 -0.351 0.000 1.110 183 N CA 1.529 54.368 53.050 -0.350 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 -2.976 116.699 119.914 -0.399 0.000 3.252 184 V HA 0.255 4.376 4.120 0.002 0.000 0.320 184 V C 0.518 176.390 176.094 -0.370 0.000 1.459 184 V CA -0.370 61.746 62.300 -0.306 0.000 1.095 184 V CB 0.028 31.702 31.823 -0.249 0.000 0.997 184 V HN -0.258 nan 8.190 nan 0.000 0.469 185 V N 2.995 122.604 119.914 -0.507 0.000 2.540 185 V HA 0.090 4.211 4.120 0.002 0.000 0.297 185 V C 1.064 176.861 176.094 -0.495 0.000 1.024 185 V CA 0.580 62.492 62.300 -0.647 0.000 1.105 185 V CB 0.406 31.693 31.823 -0.894 0.000 0.938 185 V HN 0.601 nan 8.190 nan 0.000 0.482 186 N N 4.482 122.948 118.700 -0.390 0.000 3.254 186 N HA 0.055 4.796 4.740 0.002 0.000 0.308 186 N C 0.891 176.309 175.510 -0.154 0.000 1.281 186 N CA -0.016 52.922 53.050 -0.187 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 1.237 122.535 121.300 -0.004 0.000 2.296 187 W HA -0.312 4.349 4.660 0.001 0.000 0.296 187 W C 2.158 178.679 176.519 0.004 0.000 1.220 187 W CA 1.189 58.533 57.345 -0.002 0.000 1.223 187 W CB -0.204 29.233 29.460 -0.038 0.000 1.139 187 W HN 0.456 nan 8.180 nan 0.000 0.534 188 A N 0.118 123.061 122.820 0.204 0.000 1.858 188 A HA -0.290 4.031 4.320 0.002 0.000 0.216 188 A C 1.692 179.343 177.584 0.111 0.000 1.190 188 A CA 2.208 54.325 52.037 0.134 0.000 0.617 188 A CB -1.172 17.884 19.000 0.094 0.000 0.827 188 A HN 0.290 nan 8.150 nan 0.000 0.443 189 D N -0.576 119.873 120.400 0.082 0.000 2.123 189 D HA -0.128 4.513 4.640 0.002 0.000 0.196 189 D C 1.810 178.159 176.300 0.081 0.000 0.992 189 D CA 1.550 55.592 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 0.014 119.974 119.914 0.078 0.000 2.261 190 V HA -0.253 3.868 4.120 0.002 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 0.123 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 -0.682 119.244 119.800 0.211 0.000 2.135 191 Q HA -0.202 4.139 4.340 0.002 0.000 0.204 191 Q C 2.537 178.638 176.000 0.168 0.000 0.981 191 Q CA 2.006 57.920 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 -0.265 115.509 115.700 0.123 0.000 2.345 192 S HA -0.124 4.347 4.470 0.002 0.000 0.220 192 S C 1.771 176.415 174.600 0.073 0.000 1.031 192 S CA 0.962 59.212 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 4.154 4.340 0.002 0.000 0.246 193 R C 2.272 178.614 176.300 0.071 0.000 1.146 193 R CA 2.200 58.348 56.100 0.080 0.000 0.962 193 R CB -0.598 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 0.486 120.783 120.300 -0.004 0.000 2.200 194 Y HA -0.165 4.386 4.550 0.002 0.000 0.290 194 Y C 2.153 177.959 175.900 -0.156 0.000 1.137 194 Y CA 1.269 59.329 58.100 -0.067 0.000 1.163 194 Y CB -0.375 38.080 38.460 -0.008 0.000 0.988 194 Y HN 0.076 nan 8.280 nan 0.000 0.518 195 A N 0.937 123.721 122.820 -0.061 0.000 1.865 195 A HA -0.196 4.125 4.320 0.002 0.000 0.217 195 A C 2.462 179.884 177.584 -0.270 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 -0.186 122.534 122.820 -0.167 0.000 1.892 196 A HA 0.049 4.370 4.320 0.002 0.000 0.218 196 A C 2.531 179.982 177.584 -0.221 0.000 1.188 196 A CA 2.610 54.561 52.037 -0.144 0.000 0.631 196 A CB -1.162 17.795 19.000 -0.072 0.000 0.822 196 A HN 1.227 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 -0.052 4.269 4.320 0.002 0.000 0.219 197 A C 2.271 179.467 177.584 -0.647 0.000 1.169 197 A CA 2.287 54.087 52.037 -0.395 0.000 0.635 197 A CB -1.182 17.570 19.000 -0.415 0.000 0.810 197 A HN 0.840 nan 8.150 nan 0.000 0.446 198 T N -3.529 110.517 114.554 -0.845 0.000 3.113 198 T HA 0.211 4.562 4.350 0.002 0.000 0.256 198 T C 0.995 175.465 174.700 -0.384 0.000 1.131 198 T CA 0.704 62.308 62.100 -0.827 0.000 1.074 198 T CB -0.136 68.124 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 4.471 4.470 0.002 0.000 0.327 199 S CA 0.000 58.104 58.200 -0.159 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