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 1ids_1_D DATA FIRST_RESID 2 DATA SEQUENCE AEYTLPDLDW DYGALEPHIS GQINELHHSK HHATYVKGAN DAVAKLEEAR DATA SEQUENCE AKEDHSAILL NEKNLAFNLA GHVNHTIWWK NLSPNGGDKP TGELAAAIAD DATA SEQUENCE AFGSFDKFRA QFHAAATTVQ GSGWAALGWD TLGNKLLIFQ VYDHQTNFPL 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 0.000 177.418 177.584 -0.277 0.000 1.274 2 A CA 0.000 51.950 52.037 -0.145 0.000 0.836 2 A CB 0.000 18.951 19.000 -0.081 0.000 0.831 3 E N 0.067 120.147 120.200 -0.200 0.000 2.442 3 E HA 0.312 4.662 4.350 -0.001 0.000 0.262 3 E C -1.228 175.242 176.600 -0.218 0.000 1.004 3 E CA 0.460 56.732 56.400 -0.214 0.000 0.928 3 E CB 0.060 29.707 29.700 -0.088 0.000 0.937 3 E HN 0.394 nan 8.360 nan 0.000 0.446 4 Y N 1.135 121.443 120.300 0.014 0.000 2.346 4 Y HA 0.201 4.750 4.550 -0.001 0.000 0.330 4 Y C 0.939 176.795 175.900 -0.074 0.000 1.178 4 Y CA -0.223 57.882 58.100 0.008 0.000 1.331 4 Y CB 0.985 39.413 38.460 -0.054 0.000 1.253 4 Y HN 0.441 nan 8.280 nan 0.000 0.529 5 T N 0.452 115.082 114.554 0.127 0.000 2.906 5 T HA 0.488 4.837 4.350 -0.001 0.000 0.295 5 T C -1.155 173.550 174.700 0.007 0.000 1.061 5 T CA -1.079 61.034 62.100 0.021 0.000 1.000 5 T CB 1.480 70.374 68.868 0.044 0.000 1.103 5 T HN 0.433 nan 8.240 nan 0.000 0.486 6 L N 4.139 125.302 121.223 -0.101 0.000 2.385 6 L HA 0.443 4.782 4.340 -0.001 0.000 0.281 6 L C -2.090 174.753 176.870 -0.044 0.000 1.106 6 L CA -1.543 53.174 54.840 -0.204 0.000 0.856 6 L CB -0.174 41.694 42.059 -0.319 0.000 1.186 6 L HN 0.529 nan 8.230 nan 0.000 0.453 7 P HA 0.162 nan 4.420 nan 0.000 0.274 7 P C -1.090 176.275 177.300 0.108 0.000 1.231 7 P CA -0.372 62.803 63.100 0.126 0.000 0.790 7 P CB 0.739 32.578 31.700 0.231 0.000 0.951 8 D N 1.286 121.687 120.400 0.002 0.000 2.304 8 D HA 0.219 4.859 4.640 -0.001 0.000 0.250 8 D C 0.432 176.553 176.300 -0.299 0.000 1.107 8 D CA -0.144 53.785 54.000 -0.120 0.000 0.885 8 D CB 0.963 41.697 40.800 -0.110 0.000 1.192 8 D HN 0.241 nan 8.370 nan 0.000 0.436 9 L N 1.944 122.803 121.223 -0.606 0.000 2.426 9 L HA 0.073 4.413 4.340 -0.001 0.000 0.271 9 L C 1.230 177.711 176.870 -0.649 0.000 1.169 9 L CA -0.280 54.038 54.840 -0.870 0.000 0.836 9 L CB 0.542 41.783 42.059 -1.363 0.000 1.112 9 L HN 0.242 nan 8.230 nan 0.000 0.465 10 D N 1.478 121.492 120.400 -0.642 0.000 2.349 10 D HA 0.049 4.688 4.640 -0.001 0.000 0.224 10 D C -0.091 176.128 176.300 -0.134 0.000 1.029 10 D CA 0.535 54.371 54.000 -0.274 0.000 0.879 10 D CB 0.290 41.070 40.800 -0.035 0.000 0.906 10 D HN 0.423 nan 8.370 nan 0.000 0.528 11 W N -0.124 121.108 121.300 -0.112 0.000 3.042 11 W HA 0.396 5.056 4.660 -0.001 0.000 0.342 11 W C -0.756 175.673 176.519 -0.151 0.000 1.240 11 W CA -0.980 56.309 57.345 -0.093 0.000 1.166 11 W CB -0.033 29.404 29.460 -0.039 0.000 1.469 11 W HN -0.333 nan 8.180 nan 0.000 0.579 12 D N 0.002 120.538 120.400 0.227 0.000 2.382 12 D HA 0.092 4.732 4.640 -0.001 0.000 0.245 12 D C 0.990 177.479 176.300 0.315 0.000 1.120 12 D CA 0.045 54.091 54.000 0.076 0.000 0.890 12 D CB 0.802 41.651 40.800 0.083 0.000 1.201 12 D HN 0.218 nan 8.370 nan 0.000 0.433 13 Y N 1.921 122.335 120.300 0.189 0.000 2.132 13 Y HA -0.114 4.436 4.550 -0.001 0.000 0.280 13 Y C 2.342 178.418 175.900 0.293 0.000 1.193 13 Y CA 1.751 59.995 58.100 0.241 0.000 1.157 13 Y CB -0.684 37.852 38.460 0.128 0.000 0.966 13 Y HN 0.568 nan 8.280 nan 0.000 0.511 14 G N -1.657 107.356 108.800 0.355 0.000 3.518 14 G HA2 0.333 4.293 3.960 -0.001 0.000 0.273 14 G HA3 0.333 4.293 3.960 -0.001 0.000 0.273 14 G C 1.388 176.380 174.900 0.154 0.000 1.199 14 G CA 0.390 45.627 45.100 0.227 0.000 0.899 14 G HN 0.413 nan 8.290 nan 0.000 0.533 15 A N -0.001 122.920 122.820 0.168 0.000 2.123 15 A HA 0.307 4.626 4.320 -0.001 0.000 0.214 15 A C 1.947 179.478 177.584 -0.088 0.000 1.152 15 A CA 0.358 52.422 52.037 0.044 0.000 0.728 15 A CB -0.036 19.018 19.000 0.091 0.000 0.814 15 A HN 0.387 nan 8.150 nan 0.000 0.464 16 L N -0.164 120.996 121.223 -0.105 0.000 2.567 16 L HA 0.105 4.444 4.340 -0.001 0.000 0.225 16 L C 0.216 177.110 176.870 0.039 0.000 1.119 16 L CA -0.181 54.604 54.840 -0.092 0.000 0.871 16 L CB -0.182 41.786 42.059 -0.152 0.000 1.036 16 L HN 0.326 nan 8.230 nan 0.000 0.459 17 E N 2.082 122.296 120.200 0.023 0.000 2.415 17 E HA -0.013 4.337 4.350 -0.001 0.000 0.262 17 E C -1.442 175.060 176.600 -0.164 0.000 1.038 17 E CA -0.949 55.438 56.400 -0.021 0.000 0.921 17 E CB 0.684 30.390 29.700 0.010 0.000 0.950 17 E HN 0.051 nan 8.360 nan 0.000 0.438 18 P HA 0.005 nan 4.420 nan 0.000 0.255 18 P C 0.579 177.796 177.300 -0.139 0.000 1.248 18 P CA 0.531 63.512 63.100 -0.198 0.000 0.807 18 P CB 0.278 31.861 31.700 -0.196 0.000 1.150 19 H N 0.652 119.803 119.070 0.135 0.000 2.321 19 H HA 0.090 4.645 4.556 -0.001 0.000 0.300 19 H C 0.963 176.499 175.328 0.345 0.000 1.087 19 H CA 0.963 57.143 56.048 0.220 0.000 1.319 19 H CB -0.007 29.836 29.762 0.135 0.000 1.379 19 H HN 0.219 nan 8.280 nan 0.000 0.501 20 I N 1.617 122.419 120.570 0.387 0.000 2.468 20 I HA 0.071 4.240 4.170 -0.001 0.000 0.285 20 I C 0.137 176.427 176.117 0.288 0.000 1.039 20 I CA -0.724 60.834 61.300 0.431 0.000 1.074 20 I CB 2.010 40.313 38.000 0.505 0.000 1.228 20 I HN 0.042 nan 8.210 nan 0.000 0.436 21 S N 3.764 119.606 115.700 0.237 0.000 2.566 21 S HA 0.096 4.566 4.470 -0.001 0.000 0.280 21 S C 1.332 176.060 174.600 0.214 0.000 1.343 21 S CA 0.211 58.511 58.200 0.166 0.000 1.036 21 S CB 1.384 64.646 63.200 0.104 0.000 0.866 21 S HN 0.850 nan 8.310 nan 0.000 0.526 22 G N 0.789 109.697 108.800 0.181 0.000 2.421 22 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.217 22 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.217 22 G C 1.300 176.282 174.900 0.137 0.000 1.143 22 G CA 0.630 45.859 45.100 0.215 0.000 0.784 22 G HN 0.812 nan 8.290 nan 0.000 0.541 23 Q N -0.268 119.595 119.800 0.106 0.000 2.061 23 Q HA -0.090 4.249 4.340 -0.001 0.000 0.204 23 Q C 2.545 178.590 176.000 0.076 0.000 0.984 23 Q CA 1.268 57.110 55.803 0.065 0.000 0.846 23 Q CB -0.182 28.592 28.738 0.061 0.000 0.902 23 Q HN 0.549 nan 8.270 nan 0.000 0.421 24 I N 0.807 121.461 120.570 0.140 0.000 2.202 24 I HA -0.295 3.875 4.170 -0.001 0.000 0.242 24 I C 1.982 178.286 176.117 0.312 0.000 1.091 24 I CA 0.801 62.221 61.300 0.199 0.000 1.368 24 I CB -0.335 37.800 38.000 0.227 0.000 1.058 24 I HN 0.248 nan 8.210 nan 0.000 0.410 25 N N 0.626 119.541 118.700 0.358 0.000 2.094 25 N HA -0.259 4.481 4.740 -0.001 0.000 0.191 25 N C 1.715 177.196 175.510 -0.048 0.000 1.023 25 N CA 1.468 54.776 53.050 0.429 0.000 0.857 25 N CB -0.286 38.503 38.487 0.503 0.000 1.013 25 N HN 0.453 nan 8.380 nan 0.000 0.426 26 E N 0.597 120.529 120.200 -0.447 0.000 2.017 26 E HA -0.091 4.259 4.350 -0.001 0.000 0.193 26 E C 2.111 178.558 176.600 -0.255 0.000 0.997 26 E CA 0.798 56.662 56.400 -0.894 0.000 0.804 26 E CB -0.142 29.221 29.700 -0.561 0.000 0.757 26 E HN 0.221 nan 8.360 nan 0.000 0.448 27 L N 0.050 121.246 121.223 -0.045 0.000 2.012 27 L HA -0.232 4.108 4.340 -0.001 0.000 0.210 27 L C 2.718 179.725 176.870 0.229 0.000 1.073 27 L CA 1.779 56.650 54.840 0.050 0.000 0.748 27 L CB -0.684 41.432 42.059 0.094 0.000 0.891 27 L HN 0.400 nan 8.230 nan 0.000 0.431 28 H N -1.452 117.784 119.070 0.278 0.000 2.289 28 H HA -0.256 4.299 4.556 -0.001 0.000 0.296 28 H C 2.442 178.078 175.328 0.514 0.000 1.091 28 H CA 1.911 58.237 56.048 0.465 0.000 1.274 28 H CB 0.156 30.338 29.762 0.699 0.000 1.364 28 H HN 0.376 nan 8.280 nan 0.000 0.490 29 H N -0.255 119.040 119.070 0.376 0.000 2.268 29 H HA -0.095 4.460 4.556 -0.001 0.000 0.304 29 H C 2.521 177.896 175.328 0.078 0.000 1.064 29 H CA 1.735 57.878 56.048 0.158 0.000 1.316 29 H CB -0.011 29.617 29.762 -0.222 0.000 1.386 29 H HN 0.440 nan 8.280 nan 0.000 0.496 30 S N 0.003 115.671 115.700 -0.054 0.000 2.453 30 S HA -0.015 4.454 4.470 -0.001 0.000 0.231 30 S C 1.718 176.231 174.600 -0.144 0.000 1.005 30 S CA 0.513 58.627 58.200 -0.142 0.000 0.949 30 S CB 0.204 63.396 63.200 -0.013 0.000 0.774 30 S HN 0.230 nan 8.310 nan 0.000 0.510 31 K N 0.715 121.041 120.400 -0.124 0.000 2.274 31 K HA 0.280 4.600 4.320 -0.001 0.000 0.219 31 K C 2.159 178.586 176.600 -0.289 0.000 1.058 31 K CA 0.811 56.959 56.287 -0.231 0.000 0.920 31 K CB -1.180 31.129 32.500 -0.319 0.000 1.124 31 K HN 0.367 nan 8.250 nan 0.000 0.464 32 H N 0.583 119.561 119.070 -0.154 0.000 2.253 32 H HA -0.124 4.431 4.556 -0.001 0.000 0.296 32 H C 2.240 177.368 175.328 -0.333 0.000 1.074 32 H CA 1.954 57.826 56.048 -0.294 0.000 1.263 32 H CB -0.435 29.133 29.762 -0.325 0.000 1.363 32 H HN 0.446 nan 8.280 nan 0.000 0.489 33 H N 0.291 119.278 119.070 -0.138 0.000 2.352 33 H HA -0.087 4.468 4.556 -0.001 0.000 0.299 33 H C 2.223 177.486 175.328 -0.110 0.000 1.097 33 H CA 0.907 56.892 56.048 -0.106 0.000 1.311 33 H CB 0.201 30.043 29.762 0.133 0.000 1.377 33 H HN 0.355 nan 8.280 nan 0.000 0.504 34 A N -0.307 122.454 122.820 -0.099 0.000 1.972 34 A HA -0.162 4.157 4.320 -0.001 0.000 0.219 34 A C 2.423 179.913 177.584 -0.156 0.000 1.169 34 A CA 1.902 53.822 52.037 -0.195 0.000 0.635 34 A CB -0.849 18.019 19.000 -0.221 0.000 0.810 34 A HN 0.491 nan 8.150 nan 0.000 0.446 35 T N -1.229 113.194 114.554 -0.218 0.000 2.821 35 T HA -0.111 4.238 4.350 -0.001 0.000 0.267 35 T C 1.608 176.185 174.700 -0.204 0.000 1.046 35 T CA 1.690 63.637 62.100 -0.255 0.000 1.139 35 T CB -0.388 68.261 68.868 -0.366 0.000 0.871 35 T HN 0.604 nan 8.240 nan 0.000 0.454 36 Y N 0.558 120.860 120.300 0.002 0.000 2.314 36 Y HA 0.059 4.609 4.550 -0.001 0.000 0.293 36 Y C 2.445 178.306 175.900 -0.065 0.000 1.129 36 Y CA -0.353 57.735 58.100 -0.021 0.000 1.201 36 Y CB -0.915 37.517 38.460 -0.048 0.000 0.999 36 Y HN 0.012 nan 8.280 nan 0.000 0.541 37 V N 0.370 120.294 119.914 0.016 0.000 2.427 37 V HA -0.286 3.833 4.120 -0.001 0.000 0.248 37 V C 2.373 178.424 176.094 -0.072 0.000 1.051 37 V CA 2.172 64.348 62.300 -0.207 0.000 1.048 37 V CB -0.495 31.135 31.823 -0.322 0.000 0.666 37 V HN 0.299 nan 8.190 nan 0.000 0.456 38 K N 0.953 121.328 120.400 -0.042 0.000 2.057 38 K HA -0.055 4.264 4.320 -0.001 0.000 0.206 38 K C 2.081 178.704 176.600 0.039 0.000 1.050 38 K CA 1.804 58.085 56.287 -0.009 0.000 0.935 38 K CB -0.831 31.651 32.500 -0.030 0.000 0.715 38 K HN 0.350 nan 8.250 nan 0.000 0.439 39 G N 0.003 108.840 108.800 0.063 0.000 2.422 39 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.218 39 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.218 39 G C 1.607 176.582 174.900 0.124 0.000 1.146 39 G CA 0.814 45.986 45.100 0.119 0.000 0.769 39 G HN 0.451 nan 8.290 nan 0.000 0.547 40 A N 1.166 124.043 122.820 0.095 0.000 1.898 40 A HA -0.046 4.273 4.320 -0.001 0.000 0.216 40 A C 2.291 180.000 177.584 0.207 0.000 1.181 40 A CA 1.703 53.795 52.037 0.091 0.000 0.620 40 A CB -0.399 18.545 19.000 -0.094 0.000 0.819 40 A HN 0.323 nan 8.150 nan 0.000 0.442 41 N N 0.498 119.316 118.700 0.197 0.000 2.142 41 N HA -0.123 4.617 4.740 -0.001 0.000 0.186 41 N C 1.055 176.633 175.510 0.112 0.000 1.023 41 N CA 1.547 54.699 53.050 0.169 0.000 0.852 41 N CB -0.397 38.150 38.487 0.099 0.000 0.998 41 N HN 0.418 nan 8.380 nan 0.000 0.424 42 D N 0.796 121.252 120.400 0.094 0.000 2.144 42 D HA -0.004 4.635 4.640 -0.001 0.000 0.200 42 D C 1.843 178.197 176.300 0.091 0.000 0.978 42 D CA 0.860 54.907 54.000 0.077 0.000 0.833 42 D CB -0.297 40.544 40.800 0.068 0.000 0.961 42 D HN 0.191 nan 8.370 nan 0.000 0.470 43 A N 0.572 123.460 122.820 0.113 0.000 1.908 43 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 43 A C 2.471 180.125 177.584 0.116 0.000 1.181 43 A CA 1.260 53.368 52.037 0.119 0.000 0.627 43 A CB -0.757 18.325 19.000 0.136 0.000 0.818 43 A HN 0.157 nan 8.150 nan 0.000 0.445 44 V N -0.414 119.580 119.914 0.132 0.000 2.515 44 V HA -0.189 3.930 4.120 -0.001 0.000 0.250 44 V C 2.940 179.085 176.094 0.084 0.000 1.058 44 V CA 1.773 64.146 62.300 0.121 0.000 1.064 44 V CB -0.960 30.948 31.823 0.142 0.000 0.675 44 V HN 0.624 nan 8.190 nan 0.000 0.461 45 A N -0.857 122.007 122.820 0.073 0.000 1.898 45 A HA -0.100 4.220 4.320 -0.001 0.000 0.214 45 A C 2.306 179.920 177.584 0.050 0.000 1.183 45 A CA 1.103 53.172 52.037 0.052 0.000 0.622 45 A CB -0.310 18.716 19.000 0.044 0.000 0.824 45 A HN 0.347 nan 8.150 nan 0.000 0.444 46 K N -0.307 120.128 120.400 0.059 0.000 2.148 46 K HA 0.024 4.344 4.320 -0.001 0.000 0.204 46 K C 1.802 178.439 176.600 0.062 0.000 1.050 46 K CA 0.851 57.170 56.287 0.055 0.000 0.942 46 K CB -0.359 32.178 32.500 0.062 0.000 0.724 46 K HN 0.507 nan 8.250 nan 0.000 0.446 47 L N 0.776 122.048 121.223 0.081 0.000 2.156 47 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 47 L C 2.275 179.201 176.870 0.094 0.000 1.095 47 L CA 0.965 55.869 54.840 0.107 0.000 0.770 47 L CB -0.158 41.968 42.059 0.112 0.000 0.914 47 L HN 0.182 nan 8.230 nan 0.000 0.439 48 E N -0.160 120.079 120.200 0.066 0.000 2.077 48 E HA -0.288 4.061 4.350 -0.001 0.000 0.193 48 E C 1.951 178.567 176.600 0.028 0.000 0.989 48 E CA 1.349 57.778 56.400 0.048 0.000 0.800 48 E CB 0.030 29.751 29.700 0.036 0.000 0.746 48 E HN 0.488 nan 8.360 nan 0.000 0.452 49 E N 0.707 120.917 120.200 0.018 0.000 2.047 49 E HA -0.177 4.173 4.350 -0.001 0.000 0.191 49 E C 2.072 178.648 176.600 -0.039 0.000 0.987 49 E CA 0.962 57.360 56.400 -0.004 0.000 0.799 49 E CB -0.055 29.646 29.700 0.001 0.000 0.752 49 E HN 0.178 nan 8.360 nan 0.000 0.449 50 A N 1.328 124.120 122.820 -0.047 0.000 1.908 50 A HA -0.204 4.116 4.320 -0.001 0.000 0.218 50 A C 2.201 179.596 177.584 -0.315 0.000 1.181 50 A CA 1.629 53.560 52.037 -0.177 0.000 0.627 50 A CB -0.507 18.436 19.000 -0.095 0.000 0.818 50 A HN 0.194 nan 8.150 nan 0.000 0.445 51 R N -0.855 119.586 120.500 -0.099 0.000 2.092 51 R HA -0.015 4.325 4.340 -0.001 0.000 0.231 51 R C 2.512 178.793 176.300 -0.032 0.000 1.119 51 R CA 1.071 57.165 56.100 -0.010 0.000 0.970 51 R CB -0.394 29.971 30.300 0.110 0.000 0.864 51 R HN 0.527 nan 8.270 nan 0.000 0.440 52 A N 1.454 124.257 122.820 -0.029 0.000 1.873 52 A HA -0.138 4.182 4.320 -0.001 0.000 0.215 52 A C 1.803 179.364 177.584 -0.038 0.000 1.186 52 A CA 1.233 53.258 52.037 -0.021 0.000 0.616 52 A CB -0.159 18.834 19.000 -0.012 0.000 0.823 52 A HN 0.143 nan 8.150 nan 0.000 0.442 53 K N -0.668 119.695 120.400 -0.062 0.000 2.459 53 K HA 0.007 4.326 4.320 -0.001 0.000 0.193 53 K C -0.368 176.180 176.600 -0.088 0.000 1.030 53 K CA 0.314 56.562 56.287 -0.064 0.000 1.026 53 K CB 0.184 32.645 32.500 -0.065 0.000 0.809 53 K HN 0.299 nan 8.250 nan 0.000 0.504 54 E N 1.925 122.049 120.200 -0.128 0.000 2.252 54 E HA -0.202 4.147 4.350 -0.001 0.000 0.218 54 E C -1.008 175.488 176.600 -0.173 0.000 1.253 54 E CA 0.911 57.228 56.400 -0.140 0.000 0.705 54 E CB -1.371 28.302 29.700 -0.045 0.000 1.172 54 E HN 0.339 nan 8.360 nan 0.000 0.369 55 D N 0.074 120.289 120.400 -0.308 0.000 2.402 55 D HA 0.169 4.809 4.640 -0.001 0.000 0.252 55 D C -0.229 175.884 176.300 -0.312 0.000 1.294 55 D CA -0.418 53.455 54.000 -0.212 0.000 0.948 55 D CB 0.403 41.133 40.800 -0.116 0.000 1.202 55 D HN 0.078 nan 8.370 nan 0.000 0.561 56 H N 1.921 121.000 119.070 0.014 0.000 2.503 56 H HA 0.147 4.702 4.556 -0.001 0.000 0.296 56 H C 1.424 176.761 175.328 0.015 0.000 1.097 56 H CA 0.206 56.264 56.048 0.016 0.000 1.055 56 H CB 0.405 30.176 29.762 0.016 0.000 1.580 56 H HN 0.388 nan 8.280 nan 0.000 0.546 57 S N -0.382 115.368 115.700 0.083 0.000 2.447 57 S HA -0.002 4.468 4.470 -0.001 0.000 0.233 57 S C 1.746 176.381 174.600 0.060 0.000 1.006 57 S CA 0.567 58.803 58.200 0.060 0.000 0.957 57 S CB 0.190 63.409 63.200 0.030 0.000 0.773 57 S HN 0.327 nan 8.310 nan 0.000 0.507 58 A N 0.281 123.143 122.820 0.070 0.000 2.574 58 A HA 0.558 4.878 4.320 -0.001 0.000 0.283 58 A C 1.284 178.918 177.584 0.083 0.000 1.270 58 A CA -0.430 51.645 52.037 0.063 0.000 0.945 58 A CB -0.533 18.498 19.000 0.051 0.000 1.127 58 A HN 0.395 nan 8.150 nan 0.000 0.522 59 I N -0.384 120.250 120.570 0.106 0.000 2.194 59 I HA -0.276 3.894 4.170 -0.001 0.000 0.246 59 I C 2.054 178.207 176.117 0.060 0.000 1.093 59 I CA 1.719 63.078 61.300 0.097 0.000 1.355 59 I CB -0.121 37.918 38.000 0.065 0.000 1.046 59 I HN 0.485 nan 8.210 nan 0.000 0.413 60 L N -0.679 120.572 121.223 0.046 0.000 2.042 60 L HA -0.210 4.130 4.340 -0.001 0.000 0.210 60 L C 2.347 179.244 176.870 0.044 0.000 1.076 60 L CA 1.667 56.528 54.840 0.036 0.000 0.749 60 L CB -0.491 41.584 42.059 0.026 0.000 0.893 60 L HN 0.385 nan 8.230 nan 0.000 0.432 61 L N -0.051 121.200 121.223 0.048 0.000 2.017 61 L HA -0.231 4.109 4.340 -0.001 0.000 0.208 61 L C 2.020 178.932 176.870 0.070 0.000 1.073 61 L CA 2.118 56.989 54.840 0.052 0.000 0.745 61 L CB -0.923 41.164 42.059 0.047 0.000 0.894 61 L HN 0.349 nan 8.230 nan 0.000 0.432 62 N N -0.981 117.766 118.700 0.077 0.000 2.166 62 N HA -0.171 4.569 4.740 -0.001 0.000 0.186 62 N C 1.531 177.096 175.510 0.091 0.000 1.019 62 N CA 1.157 54.261 53.050 0.090 0.000 0.856 62 N CB -0.008 38.540 38.487 0.100 0.000 0.993 62 N HN 0.409 nan 8.380 nan 0.000 0.426 63 E N 0.962 121.207 120.200 0.076 0.000 2.152 63 E HA -0.139 4.210 4.350 -0.001 0.000 0.192 63 E C 1.767 178.418 176.600 0.084 0.000 0.983 63 E CA 0.763 57.204 56.400 0.069 0.000 0.818 63 E CB 0.037 29.764 29.700 0.044 0.000 0.758 63 E HN 0.328 nan 8.360 nan 0.000 0.467 64 K N 1.012 121.464 120.400 0.087 0.000 2.062 64 K HA -0.069 4.251 4.320 -0.001 0.000 0.205 64 K C 1.833 178.536 176.600 0.172 0.000 1.051 64 K CA 1.084 57.435 56.287 0.106 0.000 0.941 64 K CB 0.096 32.637 32.500 0.068 0.000 0.719 64 K HN -0.108 nan 8.250 nan 0.000 0.440 65 N N 0.843 119.639 118.700 0.161 0.000 2.120 65 N HA -0.155 4.585 4.740 -0.001 0.000 0.188 65 N C 1.609 177.251 175.510 0.220 0.000 1.024 65 N CA 1.068 54.247 53.050 0.215 0.000 0.852 65 N CB -0.305 38.278 38.487 0.160 0.000 1.003 65 N HN 0.176 nan 8.380 nan 0.000 0.424 66 L N 0.926 122.244 121.223 0.160 0.000 1.994 66 L HA -0.037 4.303 4.340 -0.001 0.000 0.208 66 L C 2.046 178.984 176.870 0.114 0.000 1.071 66 L CA 1.891 56.809 54.840 0.130 0.000 0.745 66 L CB -1.060 41.066 42.059 0.111 0.000 0.892 66 L HN 0.127 nan 8.230 nan 0.000 0.431 67 A N -1.044 121.852 122.820 0.128 0.000 1.877 67 A HA -0.243 4.076 4.320 -0.001 0.000 0.216 67 A C 2.273 179.951 177.584 0.157 0.000 1.186 67 A CA 1.868 53.975 52.037 0.117 0.000 0.620 67 A CB -1.210 17.860 19.000 0.116 0.000 0.822 67 A HN 0.568 nan 8.150 nan 0.000 0.443 68 F N 1.474 121.479 119.950 0.092 0.000 2.075 68 F HA -0.173 4.353 4.527 -0.001 0.000 0.297 68 F C 2.164 178.023 175.800 0.097 0.000 1.113 68 F CA 2.112 60.197 58.000 0.141 0.000 1.218 68 F CB -0.329 38.783 39.000 0.188 0.000 0.984 68 F HN 0.213 nan 8.300 nan 0.000 0.472 69 N N 0.538 119.248 118.700 0.016 0.000 2.171 69 N HA -0.140 4.600 4.740 -0.001 0.000 0.184 69 N C 1.936 177.345 175.510 -0.168 0.000 1.021 69 N CA 1.323 54.328 53.050 -0.074 0.000 0.854 69 N CB -0.624 37.962 38.487 0.165 0.000 0.994 69 N HN 0.306 nan 8.380 nan 0.000 0.426 70 L N 1.578 122.725 121.223 -0.127 0.000 2.046 70 L HA -0.008 4.332 4.340 -0.001 0.000 0.208 70 L C 2.146 178.866 176.870 -0.250 0.000 1.077 70 L CA 1.457 56.169 54.840 -0.213 0.000 0.747 70 L CB -0.936 41.031 42.059 -0.153 0.000 0.896 70 L HN 0.073 nan 8.230 nan 0.000 0.432 71 A N -0.756 121.917 122.820 -0.246 0.000 1.969 71 A HA 0.033 4.353 4.320 -0.001 0.000 0.218 71 A C 2.315 179.525 177.584 -0.623 0.000 1.169 71 A CA 1.246 53.097 52.037 -0.311 0.000 0.635 71 A CB -1.407 17.519 19.000 -0.123 0.000 0.810 71 A HN 0.514 nan 8.150 nan 0.000 0.445 72 G N -0.989 107.281 108.800 -0.883 0.000 2.433 72 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.216 72 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.216 72 G C 1.553 176.009 174.900 -0.740 0.000 1.186 72 G CA 1.427 45.538 45.100 -1.649 0.000 0.779 72 G HN 0.680 nan 8.290 nan 0.000 0.543 73 H N 0.495 119.292 119.070 -0.455 0.000 2.319 73 H HA -0.027 4.528 4.556 -0.001 0.000 0.299 73 H C 2.608 177.826 175.328 -0.184 0.000 1.092 73 H CA 1.557 57.532 56.048 -0.122 0.000 1.302 73 H CB -0.534 29.179 29.762 -0.081 0.000 1.373 73 H HN 0.095 nan 8.280 nan 0.000 0.497 74 V N 1.087 120.742 119.914 -0.432 0.000 2.332 74 V HA -0.297 3.823 4.120 -0.001 0.000 0.248 74 V C 2.197 178.013 176.094 -0.464 0.000 1.055 74 V CA 2.124 64.155 62.300 -0.448 0.000 1.038 74 V CB -0.528 31.085 31.823 -0.349 0.000 0.651 74 V HN 0.511 nan 8.190 nan 0.000 0.450 75 N N -0.221 118.078 118.700 -0.667 0.000 2.084 75 N HA -0.150 4.589 4.740 -0.001 0.000 0.190 75 N C 1.740 176.826 175.510 -0.708 0.000 1.030 75 N CA 1.724 54.209 53.050 -0.942 0.000 0.849 75 N CB -0.512 36.964 38.487 -1.685 0.000 1.012 75 N HN 0.662 nan 8.380 nan 0.000 0.423 76 H N -0.693 118.062 119.070 -0.525 0.000 2.423 76 H HA 0.070 4.626 4.556 -0.001 0.000 0.297 76 H C 1.847 177.008 175.328 -0.277 0.000 1.075 76 H CA 1.485 57.224 56.048 -0.515 0.000 1.342 76 H CB -0.116 29.075 29.762 -0.951 0.000 1.395 76 H HN 0.133 nan 8.280 nan 0.000 0.530 77 T N 0.455 115.017 114.554 0.013 0.000 2.708 77 T HA -0.113 4.236 4.350 -0.001 0.000 0.266 77 T C 2.044 176.839 174.700 0.159 0.000 1.037 77 T CA 1.337 63.575 62.100 0.231 0.000 1.146 77 T CB -0.178 68.700 68.868 0.017 0.000 0.865 77 T HN 0.256 nan 8.240 nan 0.000 0.435 78 I N 0.116 120.703 120.570 0.027 0.000 2.439 78 I HA -0.099 4.071 4.170 -0.001 0.000 0.251 78 I C 2.420 178.617 176.117 0.134 0.000 1.139 78 I CA 0.844 62.178 61.300 0.056 0.000 1.438 78 I CB -0.317 37.675 38.000 -0.013 0.000 1.085 78 I HN 0.464 nan 8.210 nan 0.000 0.427 79 W N 1.636 122.872 121.300 -0.106 0.000 2.335 79 W HA -0.253 4.407 4.660 -0.001 0.000 0.311 79 W C 1.995 178.535 176.519 0.035 0.000 1.213 79 W CA 1.493 58.781 57.345 -0.095 0.000 1.274 79 W CB -0.643 28.640 29.460 -0.296 0.000 1.148 79 W HN 0.170 nan 8.180 nan 0.000 0.498 80 W N 0.787 122.176 121.300 0.149 0.000 2.374 80 W HA -0.147 4.512 4.660 -0.001 0.000 0.288 80 W C 2.442 179.018 176.519 0.094 0.000 1.218 80 W CA 0.500 57.879 57.345 0.057 0.000 1.245 80 W CB -0.492 29.023 29.460 0.092 0.000 1.126 80 W HN -0.307 nan 8.180 nan 0.000 0.545 81 K N 0.197 120.763 120.400 0.276 0.000 2.243 81 K HA -0.004 4.315 4.320 -0.001 0.000 0.201 81 K C 1.131 177.799 176.600 0.114 0.000 1.051 81 K CA 0.806 57.207 56.287 0.189 0.000 0.970 81 K CB -0.622 31.963 32.500 0.142 0.000 0.755 81 K HN 0.384 nan 8.250 nan 0.000 0.465 82 N N 0.242 118.977 118.700 0.059 0.000 2.512 82 N HA 0.000 4.740 4.740 -0.001 0.000 0.183 82 N C -0.088 175.333 175.510 -0.148 0.000 1.073 82 N CA 0.020 53.046 53.050 -0.040 0.000 0.911 82 N CB 0.226 38.730 38.487 0.029 0.000 0.964 82 N HN -0.009 nan 8.380 nan 0.000 0.447 83 L N 0.073 121.251 121.223 -0.076 0.000 2.317 83 L HA 0.427 4.766 4.340 -0.001 0.000 0.281 83 L C -0.197 176.636 176.870 -0.061 0.000 1.024 83 L CA -0.481 54.270 54.840 -0.149 0.000 0.810 83 L CB 1.855 43.840 42.059 -0.125 0.000 1.240 83 L HN -0.154 nan 8.230 nan 0.000 0.427 84 S N 2.300 117.836 115.700 -0.274 0.000 2.537 84 S HA 0.529 4.998 4.470 -0.001 0.000 0.270 84 S C -2.397 171.993 174.600 -0.350 0.000 1.142 84 S CA -1.050 56.986 58.200 -0.272 0.000 0.870 84 S CB 2.094 65.240 63.200 -0.089 0.000 1.112 84 S HN 0.289 nan 8.310 nan 0.000 0.466 85 P HA 0.106 nan 4.420 nan 0.000 0.222 85 P C 0.357 177.597 177.300 -0.100 0.000 1.153 85 P CA 0.677 63.645 63.100 -0.221 0.000 0.798 85 P CB 0.043 31.648 31.700 -0.158 0.000 0.796 86 N N -0.401 118.256 118.700 -0.072 0.000 2.313 86 N HA 0.087 4.826 4.740 -0.001 0.000 0.207 86 N C 1.063 176.555 175.510 -0.030 0.000 1.141 86 N CA 0.257 53.289 53.050 -0.029 0.000 0.830 86 N CB 0.186 38.670 38.487 -0.005 0.000 1.008 86 N HN 0.120 nan 8.380 nan 0.000 0.481 87 G N -0.752 108.006 108.800 -0.070 0.000 2.525 87 G HA2 0.577 4.537 3.960 -0.001 0.000 0.287 87 G HA3 0.577 4.537 3.960 -0.001 0.000 0.287 87 G C 0.599 175.478 174.900 -0.034 0.000 1.350 87 G CA 0.208 45.267 45.100 -0.070 0.000 1.039 87 G HN 0.336 nan 8.290 nan 0.000 0.513 88 G N -0.945 107.858 108.800 0.006 0.000 2.464 88 G HA2 0.172 4.131 3.960 -0.001 0.000 0.216 88 G HA3 0.172 4.131 3.960 -0.001 0.000 0.216 88 G C 0.077 175.104 174.900 0.211 0.000 1.186 88 G CA 0.824 45.976 45.100 0.087 0.000 1.010 88 G HN 1.495 nan 8.290 nan 0.000 0.585 89 D N -0.595 119.859 120.400 0.091 0.000 3.245 89 D HA -0.135 4.504 4.640 -0.001 0.000 0.196 89 D C 0.664 176.877 176.300 -0.144 0.000 1.370 89 D CA 1.793 55.783 54.000 -0.016 0.000 1.087 89 D CB -0.553 40.220 40.800 -0.045 0.000 0.612 89 D HN 0.811 nan 8.370 nan 0.000 0.704 90 K N 0.448 120.604 120.400 -0.407 0.000 2.444 90 K HA 0.580 4.899 4.320 -0.001 0.000 0.252 90 K C -2.579 173.388 176.600 -1.055 0.000 0.993 90 K CA -1.613 54.086 56.287 -0.980 0.000 0.847 90 K CB 2.196 34.129 32.500 -0.945 0.000 1.340 90 K HN 0.221 nan 8.250 nan 0.000 0.446 91 P HA 0.073 nan 4.420 nan 0.000 0.274 91 P C -0.666 176.301 177.300 -0.555 0.000 1.237 91 P CA -0.184 62.346 63.100 -0.950 0.000 0.793 91 P CB 0.780 31.816 31.700 -1.107 0.000 0.977 92 T N -3.005 111.354 114.554 -0.325 0.000 2.910 92 T HA 0.670 5.019 4.350 -0.001 0.000 0.287 92 T C 0.587 175.189 174.700 -0.164 0.000 1.050 92 T CA 0.030 61.995 62.100 -0.225 0.000 1.011 92 T CB 1.168 69.942 68.868 -0.157 0.000 1.195 92 T HN 0.756 nan 8.240 nan 0.000 0.540 93 G N 0.741 109.466 108.800 -0.125 0.000 2.566 93 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.280 93 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.280 93 G C 0.625 175.469 174.900 -0.093 0.000 1.225 93 G CA 0.802 45.851 45.100 -0.085 0.000 0.966 93 G HN 0.991 nan 8.290 nan 0.000 0.560 94 E N -0.750 119.417 120.200 -0.054 0.000 2.026 94 E HA -0.226 4.124 4.350 -0.001 0.000 0.206 94 E C 2.700 179.205 176.600 -0.160 0.000 1.028 94 E CA 1.875 58.259 56.400 -0.027 0.000 0.845 94 E CB -0.231 29.520 29.700 0.085 0.000 0.772 94 E HN 0.461 nan 8.360 nan 0.000 0.462 95 L N 0.861 121.922 121.223 -0.269 0.000 2.021 95 L HA -0.268 4.071 4.340 -0.001 0.000 0.215 95 L C 2.219 178.870 176.870 -0.366 0.000 1.074 95 L CA 2.472 57.015 54.840 -0.494 0.000 0.760 95 L CB -0.763 41.109 42.059 -0.312 0.000 0.889 95 L HN 0.169 nan 8.230 nan 0.000 0.433 96 A N -1.009 121.633 122.820 -0.297 0.000 1.933 96 A HA -0.092 4.227 4.320 -0.001 0.000 0.218 96 A C 2.404 179.878 177.584 -0.183 0.000 1.175 96 A CA 1.910 53.773 52.037 -0.291 0.000 0.628 96 A CB -1.086 17.740 19.000 -0.290 0.000 0.814 96 A HN 0.608 nan 8.150 nan 0.000 0.444 97 A N -0.390 122.343 122.820 -0.146 0.000 1.929 97 A HA 0.291 4.610 4.320 -0.001 0.000 0.216 97 A C 2.467 180.014 177.584 -0.061 0.000 1.176 97 A CA 1.700 53.688 52.037 -0.082 0.000 0.628 97 A CB -0.869 18.099 19.000 -0.054 0.000 0.816 97 A HN 0.960 nan 8.150 nan 0.000 0.444 98 A N 0.017 122.772 122.820 -0.107 0.000 1.898 98 A HA -0.043 4.277 4.320 -0.001 0.000 0.216 98 A C 2.096 179.664 177.584 -0.026 0.000 1.181 98 A CA 1.472 53.466 52.037 -0.072 0.000 0.620 98 A CB -0.557 18.273 19.000 -0.284 0.000 0.819 98 A HN 0.471 nan 8.150 nan 0.000 0.442 99 I N -0.403 120.131 120.570 -0.059 0.000 2.315 99 I HA -0.234 3.936 4.170 -0.001 0.000 0.248 99 I C 2.911 179.144 176.117 0.194 0.000 1.117 99 I CA 0.946 62.299 61.300 0.089 0.000 1.404 99 I CB -0.233 37.686 38.000 -0.135 0.000 1.071 99 I HN 0.361 nan 8.210 nan 0.000 0.419 100 A N 0.069 122.932 122.820 0.073 0.000 1.930 100 A HA -0.201 4.119 4.320 -0.001 0.000 0.217 100 A C 2.009 179.627 177.584 0.058 0.000 1.175 100 A CA 1.664 53.747 52.037 0.076 0.000 0.627 100 A CB -0.444 18.568 19.000 0.021 0.000 0.815 100 A HN 0.336 nan 8.150 nan 0.000 0.443 101 D N -0.313 120.101 120.400 0.024 0.000 2.234 101 D HA 0.056 4.695 4.640 -0.001 0.000 0.205 101 D C 2.073 178.343 176.300 -0.049 0.000 0.962 101 D CA 1.202 55.202 54.000 -0.001 0.000 0.855 101 D CB 0.023 40.827 40.800 0.007 0.000 0.951 101 D HN 0.443 nan 8.370 nan 0.000 0.500 102 A N -0.279 122.480 122.820 -0.102 0.000 1.984 102 A HA 0.033 4.352 4.320 -0.001 0.000 0.214 102 A C 1.248 178.459 177.584 -0.621 0.000 1.173 102 A CA 0.566 52.364 52.037 -0.399 0.000 0.673 102 A CB -0.166 18.505 19.000 -0.548 0.000 0.830 102 A HN 0.130 nan 8.150 nan 0.000 0.453 103 F N -1.932 118.053 119.950 0.058 0.000 2.729 103 F HA 0.424 4.950 4.527 -0.001 0.000 0.315 103 F C 1.726 177.560 175.800 0.058 0.000 1.102 103 F CA 0.376 58.428 58.000 0.086 0.000 1.204 103 F CB 0.832 39.939 39.000 0.178 0.000 1.052 103 F HN 0.351 nan 8.300 nan 0.000 0.551 104 G N 0.761 109.651 108.800 0.150 0.000 2.579 104 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.222 104 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.222 104 G C 0.322 175.279 174.900 0.094 0.000 1.201 104 G CA 0.211 45.368 45.100 0.094 0.000 0.710 104 G HN 0.791 nan 8.290 nan 0.000 0.516 105 S N -1.357 114.423 115.700 0.133 0.000 2.615 105 S HA 0.635 5.104 4.470 -0.001 0.000 0.269 105 S C 0.223 174.916 174.600 0.154 0.000 1.161 105 S CA 0.365 58.632 58.200 0.112 0.000 0.817 105 S CB 1.206 64.446 63.200 0.066 0.000 1.131 105 S HN 1.319 nan 8.310 nan 0.000 0.467 106 F N 1.447 121.388 119.950 -0.015 0.000 2.325 106 F HA 0.093 4.620 4.527 -0.001 0.000 0.299 106 F C 1.502 177.292 175.800 -0.017 0.000 1.090 106 F CA 1.617 59.596 58.000 -0.036 0.000 1.392 106 F CB -0.269 38.635 39.000 -0.159 0.000 1.053 106 F HN 0.650 nan 8.300 nan 0.000 0.521 107 D N 0.432 120.748 120.400 -0.140 0.000 2.123 107 D HA -0.126 4.513 4.640 -0.001 0.000 0.200 107 D C 2.163 178.322 176.300 -0.235 0.000 0.976 107 D CA 1.154 55.006 54.000 -0.247 0.000 0.831 107 D CB -0.192 40.550 40.800 -0.096 0.000 0.974 107 D HN 0.311 nan 8.370 nan 0.000 0.469 108 K N -0.240 120.105 120.400 -0.092 0.000 2.097 108 K HA -0.104 4.215 4.320 -0.001 0.000 0.205 108 K C 2.012 178.584 176.600 -0.047 0.000 1.050 108 K CA 0.512 56.783 56.287 -0.027 0.000 0.938 108 K CB -0.177 32.365 32.500 0.070 0.000 0.718 108 K HN 0.089 nan 8.250 nan 0.000 0.442 109 F N 1.783 121.593 119.950 -0.233 0.000 2.113 109 F HA -0.146 4.381 4.527 -0.001 0.000 0.297 109 F C 2.285 177.838 175.800 -0.411 0.000 1.103 109 F CA 1.358 59.090 58.000 -0.447 0.000 1.248 109 F CB -0.229 38.400 39.000 -0.618 0.000 0.999 109 F HN -0.190 nan 8.300 nan 0.000 0.475 110 R N 0.562 120.525 120.500 -0.895 0.000 2.096 110 R HA -0.171 4.169 4.340 -0.001 0.000 0.240 110 R C 2.451 178.475 176.300 -0.460 0.000 1.139 110 R CA 1.745 57.237 56.100 -1.014 0.000 0.952 110 R CB -0.868 28.771 30.300 -1.102 0.000 0.854 110 R HN 0.431 nan 8.270 nan 0.000 0.436 111 A N 0.205 122.833 122.820 -0.320 0.000 1.865 111 A HA -0.260 4.059 4.320 -0.001 0.000 0.217 111 A C 2.126 179.685 177.584 -0.041 0.000 1.191 111 A CA 1.693 53.655 52.037 -0.124 0.000 0.623 111 A CB -0.752 18.186 19.000 -0.103 0.000 0.826 111 A HN 0.560 nan 8.150 nan 0.000 0.444 112 Q N -1.929 117.815 119.800 -0.093 0.000 2.084 112 Q HA -0.185 4.154 4.340 -0.001 0.000 0.202 112 Q C 1.907 177.878 176.000 -0.048 0.000 0.978 112 Q CA 1.739 57.516 55.803 -0.043 0.000 0.844 112 Q CB -0.227 28.511 28.738 0.001 0.000 0.898 112 Q HN 0.660 nan 8.270 nan 0.000 0.426 113 F N 0.177 119.944 119.950 -0.305 0.000 2.134 113 F HA -0.238 4.289 4.527 -0.001 0.000 0.299 113 F C 2.269 178.050 175.800 -0.032 0.000 1.097 113 F CA 2.141 60.014 58.000 -0.212 0.000 1.264 113 F CB -0.300 38.480 39.000 -0.368 0.000 1.001 113 F HN 0.280 nan 8.300 nan 0.000 0.479 114 H N -0.277 118.882 119.070 0.148 0.000 2.353 114 H HA -0.068 4.488 4.556 -0.001 0.000 0.300 114 H C 2.131 177.438 175.328 -0.035 0.000 1.090 114 H CA 1.755 57.868 56.048 0.110 0.000 1.327 114 H CB -0.361 29.481 29.762 0.133 0.000 1.383 114 H HN 0.230 nan 8.280 nan 0.000 0.508 115 A N 0.545 123.339 122.820 -0.044 0.000 1.898 115 A HA 0.020 4.340 4.320 -0.001 0.000 0.216 115 A C 2.554 180.046 177.584 -0.153 0.000 1.181 115 A CA 1.431 53.410 52.037 -0.097 0.000 0.620 115 A CB -1.171 17.821 19.000 -0.013 0.000 0.819 115 A HN 0.594 nan 8.150 nan 0.000 0.442 116 A N -0.278 122.444 122.820 -0.162 0.000 1.969 116 A HA 0.249 4.568 4.320 -0.001 0.000 0.218 116 A C 2.419 179.868 177.584 -0.224 0.000 1.169 116 A CA 1.800 53.738 52.037 -0.165 0.000 0.635 116 A CB -0.772 18.114 19.000 -0.191 0.000 0.810 116 A HN 0.941 nan 8.150 nan 0.000 0.445 117 A N -0.377 122.237 122.820 -0.343 0.000 1.929 117 A HA -0.010 4.309 4.320 -0.001 0.000 0.216 117 A C 2.233 179.629 177.584 -0.313 0.000 1.176 117 A CA 2.077 53.898 52.037 -0.360 0.000 0.628 117 A CB -0.987 17.741 19.000 -0.454 0.000 0.816 117 A HN 0.738 nan 8.150 nan 0.000 0.444 118 T N -3.164 111.171 114.554 -0.364 0.000 3.107 118 T HA 0.078 4.428 4.350 -0.001 0.000 0.249 118 T C 0.997 175.567 174.700 -0.216 0.000 1.096 118 T CA 1.182 63.083 62.100 -0.331 0.000 1.012 118 T CB -0.441 68.150 68.868 -0.461 0.000 0.977 118 T HN 0.478 nan 8.240 nan 0.000 0.527 119 T N -0.954 113.498 114.554 -0.170 0.000 3.132 119 T HA 0.411 4.761 4.350 -0.001 0.000 0.274 119 T C 0.322 174.959 174.700 -0.105 0.000 1.011 119 T CA -0.416 61.615 62.100 -0.116 0.000 0.899 119 T CB -0.270 68.547 68.868 -0.085 0.000 1.089 119 T HN 0.158 nan 8.240 nan 0.000 0.543 120 V N 2.534 122.378 119.914 -0.117 0.000 2.655 120 V HA 0.124 4.243 4.120 -0.001 0.000 0.300 120 V C 0.408 176.397 176.094 -0.175 0.000 1.044 120 V CA 0.075 62.300 62.300 -0.124 0.000 1.095 120 V CB 0.642 32.400 31.823 -0.110 0.000 0.952 120 V HN 0.543 nan 8.190 nan 0.000 0.485 121 Q N 3.894 123.548 119.800 -0.243 0.000 2.655 121 Q HA 0.546 4.885 4.340 -0.001 0.000 0.228 121 Q C 0.635 176.470 176.000 -0.275 0.000 1.186 121 Q CA 0.384 56.046 55.803 -0.235 0.000 1.004 121 Q CB 1.038 29.633 28.738 -0.239 0.000 1.242 121 Q HN 1.097 nan 8.270 nan 0.000 0.558 122 G N 0.538 109.186 108.800 -0.253 0.000 2.337 122 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.197 122 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.197 122 G C -0.731 173.925 174.900 -0.406 0.000 1.238 122 G CA -0.977 43.941 45.100 -0.304 0.000 1.119 122 G HN 0.353 nan 8.290 nan 0.000 0.514 123 S N 0.138 115.470 115.700 -0.613 0.000 2.580 123 S HA 0.743 5.212 4.470 -0.001 0.000 0.274 123 S C 0.722 174.948 174.600 -0.623 0.000 1.329 123 S CA 0.816 58.382 58.200 -1.057 0.000 1.036 123 S CB 1.084 62.913 63.200 -2.285 0.000 0.919 123 S HN 2.141 nan 8.310 nan 0.000 0.515 124 G N 0.428 108.940 108.800 -0.479 0.000 2.340 124 G HA2 0.526 4.486 3.960 -0.001 0.000 0.299 124 G HA3 0.526 4.486 3.960 -0.001 0.000 0.299 124 G C -2.563 172.328 174.900 -0.014 0.000 1.291 124 G CA -0.866 44.281 45.100 0.078 0.000 0.841 124 G HN 0.571 nan 8.290 nan 0.000 0.500 125 W N -1.048 120.282 121.300 0.050 0.000 3.042 125 W HA 0.776 5.435 4.660 -0.001 0.000 0.342 125 W C -0.084 176.356 176.519 -0.130 0.000 1.240 125 W CA -0.597 56.715 57.345 -0.055 0.000 1.166 125 W CB 1.811 31.239 29.460 -0.053 0.000 1.469 125 W HN 1.016 nan 8.180 nan 0.000 0.579 126 A N 1.206 124.010 122.820 -0.026 0.000 2.288 126 A HA 0.959 5.279 4.320 -0.001 0.000 0.320 126 A C -0.957 176.532 177.584 -0.159 0.000 1.217 126 A CA -0.519 51.281 52.037 -0.395 0.000 0.840 126 A CB 0.628 18.954 19.000 -1.124 0.000 1.179 126 A HN 1.087 nan 8.150 nan 0.000 0.504 127 A N 2.122 124.956 122.820 0.024 0.000 2.398 127 A HA 0.636 4.956 4.320 -0.001 0.000 0.301 127 A C -1.171 176.693 177.584 0.467 0.000 1.041 127 A CA -0.465 51.744 52.037 0.288 0.000 0.711 127 A CB 1.114 20.194 19.000 0.133 0.000 1.240 127 A HN 1.584 nan 8.150 nan 0.000 0.420 128 L N 2.485 124.070 121.223 0.602 0.000 2.275 128 L HA 0.817 5.156 4.340 -0.001 0.000 0.288 128 L C 0.317 177.452 176.870 0.442 0.000 1.046 128 L CA 0.544 55.724 54.840 0.567 0.000 0.805 128 L CB 1.143 43.550 42.059 0.582 0.000 1.193 128 L HN 0.922 nan 8.230 nan 0.000 0.426 129 G N 3.939 113.018 108.800 0.465 0.000 2.694 129 G HA2 0.296 4.256 3.960 -0.001 0.000 0.290 129 G HA3 0.296 4.256 3.960 -0.001 0.000 0.290 129 G C -2.258 172.934 174.900 0.487 0.000 1.386 129 G CA -0.626 44.735 45.100 0.435 0.000 0.872 129 G HN 0.697 nan 8.290 nan 0.000 0.475 130 W N 2.088 123.535 121.300 0.245 0.000 2.376 130 W HA 0.492 5.151 4.660 -0.001 0.000 0.312 130 W C -1.462 175.160 176.519 0.172 0.000 1.060 130 W CA -0.554 56.913 57.345 0.202 0.000 1.221 130 W CB 1.811 31.360 29.460 0.148 0.000 1.281 130 W HN 0.480 nan 8.180 nan 0.000 0.456 131 D N 3.876 123.953 120.400 -0.538 0.000 2.347 131 D HA 0.068 4.708 4.640 -0.001 0.000 0.235 131 D C 1.533 177.382 176.300 -0.752 0.000 1.149 131 D CA 0.086 53.827 54.000 -0.431 0.000 0.850 131 D CB 1.547 42.206 40.800 -0.235 0.000 1.061 131 D HN 0.398 nan 8.370 nan 0.000 0.487 132 T N 1.854 116.207 114.554 -0.334 0.000 2.746 132 T HA -0.212 4.138 4.350 -0.001 0.000 0.267 132 T C 1.839 176.482 174.700 -0.095 0.000 1.039 132 T CA 0.549 62.593 62.100 -0.093 0.000 1.142 132 T CB -0.285 68.630 68.868 0.078 0.000 0.866 132 T HN 0.328 nan 8.240 nan 0.000 0.444 133 L N 2.213 123.376 121.223 -0.100 0.000 1.955 133 L HA 0.221 4.561 4.340 -0.001 0.000 0.213 133 L C 2.728 179.543 176.870 -0.092 0.000 1.072 133 L CA 2.358 57.159 54.840 -0.066 0.000 0.755 133 L CB -1.185 40.847 42.059 -0.046 0.000 0.888 133 L HN 0.441 nan 8.230 nan 0.000 0.432 134 G N -2.174 106.538 108.800 -0.147 0.000 2.880 134 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.209 134 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.209 134 G C 0.325 175.097 174.900 -0.213 0.000 1.157 134 G CA 0.341 45.355 45.100 -0.142 0.000 0.779 134 G HN 0.654 nan 8.290 nan 0.000 0.539 135 N N -0.550 117.917 118.700 -0.388 0.000 2.708 135 N HA -0.142 4.597 4.740 -0.001 0.000 0.255 135 N C -0.783 174.269 175.510 -0.762 0.000 1.046 135 N CA 0.680 53.384 53.050 -0.577 0.000 0.715 135 N CB -0.562 37.935 38.487 0.016 0.000 0.895 135 N HN 0.464 nan 8.380 nan 0.000 0.545 136 K N 0.271 120.044 120.400 -1.046 0.000 2.508 136 K HA 0.531 4.850 4.320 -0.001 0.000 0.260 136 K C -0.733 175.681 176.600 -0.309 0.000 0.949 136 K CA -0.805 55.193 56.287 -0.482 0.000 0.834 136 K CB 2.009 34.355 32.500 -0.256 0.000 1.365 136 K HN -0.041 nan 8.250 nan 0.000 0.437 137 L N 3.357 124.626 121.223 0.077 0.000 2.281 137 L HA 0.436 4.776 4.340 -0.001 0.000 0.285 137 L C -0.873 176.095 176.870 0.164 0.000 1.074 137 L CA -0.462 54.564 54.840 0.310 0.000 0.817 137 L CB 0.314 42.602 42.059 0.381 0.000 1.168 137 L HN 0.372 nan 8.230 nan 0.000 0.434 138 L N 4.480 125.848 121.223 0.243 0.000 2.393 138 L HA 0.565 4.905 4.340 -0.001 0.000 0.260 138 L C -0.636 176.285 176.870 0.085 0.000 1.002 138 L CA -0.613 54.268 54.840 0.069 0.000 0.818 138 L CB 2.945 44.858 42.059 -0.245 0.000 1.369 138 L HN 0.441 nan 8.230 nan 0.000 0.412 139 I N 1.184 121.766 120.570 0.021 0.000 2.392 139 I HA 0.406 4.575 4.170 -0.001 0.000 0.295 139 I C -1.093 174.801 176.117 -0.371 0.000 0.985 139 I CA -0.204 61.125 61.300 0.049 0.000 1.221 139 I CB 1.326 39.444 38.000 0.198 0.000 1.366 139 I HN 0.263 nan 8.210 nan 0.000 0.467 140 F N 3.355 123.387 119.950 0.136 0.000 2.563 140 F HA 0.383 4.909 4.527 -0.001 0.000 0.316 140 F C 0.121 175.939 175.800 0.029 0.000 1.076 140 F CA -0.671 57.379 58.000 0.083 0.000 0.921 140 F CB 1.684 40.740 39.000 0.092 0.000 1.209 140 F HN 0.321 nan 8.300 nan 0.000 0.462 141 Q N 2.762 122.702 119.800 0.233 0.000 2.465 141 Q HA 0.477 4.817 4.340 -0.001 0.000 0.237 141 Q C -1.371 174.744 176.000 0.191 0.000 1.051 141 Q CA -0.459 55.441 55.803 0.162 0.000 0.874 141 Q CB 0.969 29.801 28.738 0.157 0.000 1.207 141 Q HN 0.551 nan 8.270 nan 0.000 0.508 142 V N 5.050 125.114 119.914 0.249 0.000 2.530 142 V HA 0.117 4.236 4.120 -0.001 0.000 0.282 142 V C -0.395 175.979 176.094 0.466 0.000 1.048 142 V CA -0.331 62.155 62.300 0.310 0.000 0.997 142 V CB 0.120 32.109 31.823 0.277 0.000 0.987 142 V HN 0.562 nan 8.190 nan 0.000 0.477 143 Y N 3.196 123.629 120.300 0.222 0.000 2.320 143 Y HA 0.407 4.956 4.550 -0.001 0.000 0.334 143 Y C 0.833 176.857 175.900 0.207 0.000 1.055 143 Y CA -1.248 56.931 58.100 0.131 0.000 1.143 143 Y CB 0.551 39.048 38.460 0.062 0.000 1.193 143 Y HN 0.839 nan 8.280 nan 0.000 0.477 144 D N 0.165 120.743 120.400 0.296 0.000 3.996 144 D HA -0.315 4.325 4.640 -0.001 0.000 0.140 144 D C 0.882 177.562 176.300 0.633 0.000 0.829 144 D CA 2.036 56.266 54.000 0.382 0.000 1.111 144 D CB -0.551 40.475 40.800 0.377 0.000 0.516 144 D HN 0.760 nan 8.370 nan 0.000 0.517 145 H N -0.364 119.067 119.070 0.601 0.000 3.266 145 H HA 0.130 4.686 4.556 -0.001 0.000 0.246 145 H C 0.999 176.409 175.328 0.137 0.000 0.998 145 H CA 0.889 57.071 56.048 0.223 0.000 1.152 145 H CB 0.377 30.073 29.762 -0.110 0.000 1.466 145 H HN 0.397 nan 8.280 nan 0.000 0.481 146 Q N 1.286 121.309 119.800 0.372 0.000 2.182 146 Q HA 0.268 4.608 4.340 -0.001 0.000 0.270 146 Q C -0.686 175.361 176.000 0.078 0.000 0.861 146 Q CA -0.200 55.780 55.803 0.296 0.000 1.098 146 Q CB 0.452 29.320 28.738 0.216 0.000 1.188 146 Q HN -0.011 nan 8.270 nan 0.000 0.464 147 T N 1.214 115.835 114.554 0.112 0.000 2.923 147 T HA 0.405 4.755 4.350 -0.001 0.000 0.311 147 T C -0.492 174.021 174.700 -0.312 0.000 1.183 147 T CA -0.365 61.606 62.100 -0.216 0.000 1.020 147 T CB 1.146 70.022 68.868 0.013 0.000 1.165 147 T HN 0.276 nan 8.240 nan 0.000 0.482 148 N N 0.688 119.066 118.700 -0.538 0.000 3.069 148 N HA -0.119 4.621 4.740 -0.001 0.000 0.246 148 N C -1.003 174.379 175.510 -0.213 0.000 1.121 148 N CA 0.867 53.647 53.050 -0.450 0.000 0.772 148 N CB -1.545 36.474 38.487 -0.779 0.000 1.108 148 N HN 0.645 nan 8.380 nan 0.000 0.548 149 F N -2.092 117.673 119.950 -0.307 0.000 2.693 149 F HA 0.844 5.371 4.527 -0.001 0.000 0.309 149 F C -2.515 173.043 175.800 -0.404 0.000 1.129 149 F CA -1.655 56.013 58.000 -0.553 0.000 0.948 149 F CB 0.173 38.714 39.000 -0.764 0.000 1.315 149 F HN -0.184 nan 8.300 nan 0.000 0.447 150 P HA 0.487 nan 4.420 nan 0.000 0.280 150 P C -0.952 176.341 177.300 -0.012 0.000 1.272 150 P CA -0.539 62.486 63.100 -0.124 0.000 0.819 150 P CB 1.492 33.146 31.700 -0.077 0.000 1.122 151 L N -0.107 121.102 121.223 -0.023 0.000 2.452 151 L HA 0.349 4.689 4.340 -0.001 0.000 0.267 151 L C 1.666 178.549 176.870 0.022 0.000 1.188 151 L CA 1.021 55.870 54.840 0.016 0.000 0.821 151 L CB -0.249 41.807 42.059 -0.005 0.000 1.102 151 L HN 0.875 nan 8.230 nan 0.000 0.470 152 G N 2.435 111.257 108.800 0.037 0.000 2.162 152 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.260 152 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.260 152 G C 0.198 175.128 174.900 0.050 0.000 0.976 152 G CA -0.437 44.688 45.100 0.041 0.000 0.655 152 G HN 0.319 nan 8.290 nan 0.000 0.533 153 I N 1.219 121.810 120.570 0.034 0.000 2.529 153 I HA 0.291 4.461 4.170 -0.001 0.000 0.284 153 I C 0.899 177.055 176.117 0.064 0.000 1.082 153 I CA -0.460 60.866 61.300 0.043 0.000 1.406 153 I CB 1.319 39.290 38.000 -0.049 0.000 1.405 153 I HN -0.108 nan 8.210 nan 0.000 0.548 154 V N 8.834 128.846 119.914 0.163 0.000 2.364 154 V HA 0.262 4.382 4.120 -0.001 0.000 0.272 154 V C -2.014 174.175 176.094 0.159 0.000 1.036 154 V CA -1.531 60.864 62.300 0.158 0.000 0.880 154 V CB 1.201 33.166 31.823 0.237 0.000 0.991 154 V HN 0.614 nan 8.190 nan 0.000 0.460 155 P HA 0.343 nan 4.420 nan 0.000 0.280 155 P C 0.041 177.413 177.300 0.120 0.000 1.244 155 P CA -0.173 62.967 63.100 0.066 0.000 0.784 155 P CB 1.894 33.554 31.700 -0.067 0.000 0.913 156 L N 1.651 122.986 121.223 0.185 0.000 2.600 156 L HA 0.350 4.689 4.340 -0.001 0.000 0.213 156 L C 0.545 177.521 176.870 0.176 0.000 1.045 156 L CA 0.235 55.192 54.840 0.196 0.000 0.863 156 L CB 0.079 42.301 42.059 0.271 0.000 1.189 156 L HN 0.235 nan 8.230 nan 0.000 0.484 157 L N 0.852 122.211 121.223 0.227 0.000 2.470 157 L HA 0.587 4.927 4.340 -0.001 0.000 0.268 157 L C -1.418 175.674 176.870 0.369 0.000 0.964 157 L CA -0.189 54.797 54.840 0.243 0.000 0.839 157 L CB 1.876 44.053 42.059 0.196 0.000 1.276 157 L HN -0.123 nan 8.230 nan 0.000 0.403 158 L N 5.030 126.479 121.223 0.377 0.000 2.354 158 L HA 0.633 4.972 4.340 -0.001 0.000 0.269 158 L C -1.324 175.836 176.870 0.483 0.000 1.005 158 L CA -0.973 54.115 54.840 0.414 0.000 0.819 158 L CB 2.154 44.378 42.059 0.275 0.000 1.311 158 L HN 0.494 nan 8.230 nan 0.000 0.423 159 L N 2.426 123.817 121.223 0.280 0.000 2.377 159 L HA 0.410 4.749 4.340 -0.001 0.000 0.270 159 L C -0.670 176.040 176.870 -0.267 0.000 0.991 159 L CA -0.254 54.464 54.840 -0.203 0.000 0.851 159 L CB 1.195 42.906 42.059 -0.581 0.000 1.218 159 L HN 0.404 nan 8.230 nan 0.000 0.420 160 D N 5.292 125.231 120.400 -0.768 0.000 2.342 160 D HA 0.105 4.744 4.640 -0.001 0.000 0.260 160 D C 0.501 176.407 176.300 -0.658 0.000 1.278 160 D CA 0.111 53.266 54.000 -1.410 0.000 0.910 160 D CB 0.743 40.411 40.800 -1.887 0.000 1.079 160 D HN 0.455 nan 8.370 nan 0.000 0.496 161 M N 2.867 122.112 119.600 -0.590 0.000 2.475 161 M HA 0.121 4.601 4.480 -0.001 0.000 0.261 161 M C -0.473 175.738 176.300 -0.147 0.000 1.177 161 M CA -0.431 54.751 55.300 -0.197 0.000 0.979 161 M CB -0.658 31.831 32.600 -0.185 0.000 1.482 161 M HN 0.319 nan 8.290 nan 0.000 0.484 162 W N 1.731 122.626 121.300 -0.675 0.000 2.170 162 W HA 0.128 4.787 4.660 -0.001 0.000 0.336 162 W C 1.511 177.565 176.519 -0.775 0.000 1.283 162 W CA -0.051 56.872 57.345 -0.703 0.000 1.224 162 W CB 0.413 29.255 29.460 -1.030 0.000 1.132 162 W HN 0.304 nan 8.180 nan 0.000 0.571 163 E N 0.541 120.431 120.200 -0.517 0.000 2.171 163 E HA -0.307 4.042 4.350 -0.001 0.000 0.197 163 E C 1.894 177.959 176.600 -0.891 0.000 0.997 163 E CA 1.788 57.694 56.400 -0.824 0.000 0.810 163 E CB -0.279 29.174 29.700 -0.413 0.000 0.738 163 E HN 0.639 nan 8.360 nan 0.000 0.467 164 H N -0.838 117.957 119.070 -0.458 0.000 2.545 164 H HA 0.178 4.734 4.556 -0.001 0.000 0.282 164 H C 1.704 176.687 175.328 -0.576 0.000 1.020 164 H CA 0.755 56.529 56.048 -0.455 0.000 1.243 164 H CB 0.044 29.489 29.762 -0.529 0.000 1.377 164 H HN 0.105 nan 8.280 nan 0.000 0.581 165 A N 0.906 123.299 122.820 -0.713 0.000 2.169 165 A HA 0.077 4.397 4.320 -0.001 0.000 0.212 165 A C 1.402 178.652 177.584 -0.557 0.000 1.153 165 A CA 0.706 52.404 52.037 -0.565 0.000 0.756 165 A CB -0.526 18.201 19.000 -0.455 0.000 0.813 165 A HN 0.609 nan 8.150 nan 0.000 0.471 166 F N -6.681 112.930 119.950 -0.566 0.000 2.995 166 F HA 0.347 4.874 4.527 -0.001 0.000 0.382 166 F C 1.264 176.989 175.800 -0.124 0.000 1.019 166 F CA -0.824 56.852 58.000 -0.540 0.000 1.078 166 F CB -0.218 38.089 39.000 -1.155 0.000 1.192 166 F HN -0.030 nan 8.300 nan 0.000 0.553 167 Y N 1.954 121.944 120.300 -0.518 0.000 2.040 167 Y HA -0.254 4.295 4.550 -0.001 0.000 0.275 167 Y C 2.379 178.254 175.900 -0.041 0.000 1.171 167 Y CA 2.777 60.744 58.100 -0.222 0.000 1.123 167 Y CB -0.448 37.821 38.460 -0.319 0.000 0.963 167 Y HN 0.133 nan 8.280 nan 0.000 0.493 168 L N -0.348 120.945 121.223 0.117 0.000 2.089 168 L HA -0.345 3.995 4.340 -0.001 0.000 0.213 168 L C 2.509 179.381 176.870 0.003 0.000 1.079 168 L CA 2.127 57.016 54.840 0.082 0.000 0.758 168 L CB -0.511 41.586 42.059 0.063 0.000 0.891 168 L HN 0.433 nan 8.230 nan 0.000 0.433 169 Q N -1.342 118.435 119.800 -0.038 0.000 2.159 169 Q HA -0.114 4.226 4.340 -0.001 0.000 0.194 169 Q C 1.974 177.788 176.000 -0.309 0.000 0.968 169 Q CA 0.849 56.536 55.803 -0.193 0.000 0.837 169 Q CB 0.077 28.653 28.738 -0.270 0.000 0.920 169 Q HN 0.421 nan 8.270 nan 0.000 0.485 170 Y N 0.254 120.568 120.300 0.024 0.000 2.510 170 Y HA 0.122 4.672 4.550 -0.001 0.000 0.273 170 Y C 0.759 176.583 175.900 -0.126 0.000 1.119 170 Y CA 0.256 58.362 58.100 0.010 0.000 1.286 170 Y CB 0.509 39.020 38.460 0.085 0.000 1.061 170 Y HN 0.058 nan 8.280 nan 0.000 0.542 171 K N -0.177 120.085 120.400 -0.229 0.000 2.443 171 K HA -0.302 4.018 4.320 -0.001 0.000 0.175 171 K C 0.967 177.059 176.600 -0.847 0.000 1.379 171 K CA 1.806 57.598 56.287 -0.824 0.000 0.413 171 K CB -1.618 30.669 32.500 -0.355 0.000 0.695 171 K HN 0.398 nan 8.250 nan 0.000 0.754 172 N N 1.008 119.480 118.700 -0.380 0.000 2.424 172 N HA -0.015 4.725 4.740 -0.001 0.000 0.178 172 N C 0.189 175.696 175.510 -0.006 0.000 1.060 172 N CA 0.996 54.020 53.050 -0.044 0.000 0.901 172 N CB 0.147 38.660 38.487 0.043 0.000 0.979 172 N HN 0.169 nan 8.380 nan 0.000 0.451 173 V N 3.667 123.567 119.914 -0.024 0.000 2.157 173 V HA 0.013 4.132 4.120 -0.001 0.000 0.241 173 V C 1.809 177.807 176.094 -0.160 0.000 1.349 173 V CA -0.207 62.072 62.300 -0.035 0.000 1.319 173 V CB -0.436 31.412 31.823 0.041 0.000 1.421 173 V HN 0.395 nan 8.190 nan 0.000 0.501 174 K N 2.438 122.631 120.400 -0.345 0.000 2.209 174 K HA -0.128 4.191 4.320 -0.001 0.000 0.204 174 K C 1.708 178.064 176.600 -0.407 0.000 1.048 174 K CA 1.700 57.568 56.287 -0.699 0.000 0.940 174 K CB -0.377 31.640 32.500 -0.806 0.000 0.729 174 K HN 0.610 nan 8.250 nan 0.000 0.451 175 V N -0.645 119.144 119.914 -0.208 0.000 2.809 175 V HA -0.122 3.998 4.120 -0.001 0.000 0.256 175 V C 1.211 177.302 176.094 -0.006 0.000 1.080 175 V CA 1.665 63.934 62.300 -0.052 0.000 1.102 175 V CB -0.307 31.553 31.823 0.061 0.000 0.705 175 V HN 0.052 nan 8.190 nan 0.000 0.475 176 D N 0.051 120.399 120.400 -0.088 0.000 2.194 176 D HA -0.034 4.606 4.640 -0.001 0.000 0.204 176 D C 1.674 177.796 176.300 -0.296 0.000 0.964 176 D CA 1.288 55.254 54.000 -0.056 0.000 0.846 176 D CB -0.230 40.634 40.800 0.108 0.000 0.962 176 D HN 0.582 nan 8.370 nan 0.000 0.490 177 F N 1.628 121.060 119.950 -0.864 0.000 2.186 177 F HA 0.008 4.534 4.527 -0.001 0.000 0.299 177 F C 2.051 177.633 175.800 -0.362 0.000 1.090 177 F CA 1.225 58.604 58.000 -1.034 0.000 1.307 177 F CB -0.323 38.059 39.000 -1.030 0.000 1.019 177 F HN -0.071 nan 8.300 nan 0.000 0.489 178 A N 0.141 122.690 122.820 -0.452 0.000 1.969 178 A HA -0.122 4.198 4.320 -0.001 0.000 0.218 178 A C 2.276 179.828 177.584 -0.054 0.000 1.169 178 A CA 1.438 53.263 52.037 -0.353 0.000 0.635 178 A CB -0.576 18.312 19.000 -0.187 0.000 0.810 178 A HN 0.437 nan 8.150 nan 0.000 0.445 179 K N -0.498 119.946 120.400 0.073 0.000 2.116 179 K HA 0.080 4.399 4.320 -0.001 0.000 0.203 179 K C 2.300 179.005 176.600 0.175 0.000 1.052 179 K CA 0.830 57.251 56.287 0.223 0.000 0.952 179 K CB -0.212 32.364 32.500 0.127 0.000 0.729 179 K HN 0.411 nan 8.250 nan 0.000 0.446 180 A N 1.238 124.082 122.820 0.039 0.000 1.933 180 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 180 A C 1.922 179.472 177.584 -0.058 0.000 1.175 180 A CA 1.164 53.249 52.037 0.080 0.000 0.628 180 A CB -0.768 18.363 19.000 0.219 0.000 0.814 180 A HN 0.401 nan 8.150 nan 0.000 0.444 181 F N -0.279 119.444 119.950 -0.378 0.000 2.141 181 F HA -0.282 4.245 4.527 -0.001 0.000 0.300 181 F C 1.832 177.355 175.800 -0.462 0.000 1.079 181 F CA 1.841 59.531 58.000 -0.517 0.000 1.264 181 F CB -0.662 37.870 39.000 -0.779 0.000 1.011 181 F HN 0.436 nan 8.300 nan 0.000 0.487 182 W N 0.589 121.738 121.300 -0.252 0.000 2.421 182 W HA -0.156 4.503 4.660 -0.001 0.000 0.270 182 W C 2.068 178.419 176.519 -0.281 0.000 1.233 182 W CA 0.688 57.874 57.345 -0.265 0.000 1.226 182 W CB -0.577 28.873 29.460 -0.016 0.000 1.121 182 W HN -0.019 nan 8.180 nan 0.000 0.579 183 N N 0.104 118.686 118.700 -0.196 0.000 2.457 183 N HA -0.068 4.671 4.740 -0.001 0.000 0.180 183 N C 1.242 176.498 175.510 -0.424 0.000 1.050 183 N CA 1.472 54.292 53.050 -0.383 0.000 0.906 183 N CB 0.050 37.992 38.487 -0.908 0.000 0.968 183 N HN 0.198 nan 8.380 nan 0.000 0.445 184 V N -2.566 117.083 119.914 -0.442 0.000 3.159 184 V HA 0.314 4.434 4.120 -0.001 0.000 0.333 184 V C 0.536 176.352 176.094 -0.464 0.000 1.424 184 V CA -0.429 61.646 62.300 -0.375 0.000 1.125 184 V CB 0.041 31.682 31.823 -0.304 0.000 1.075 184 V HN -0.280 nan 8.190 nan 0.000 0.482 185 V N 2.938 122.502 119.914 -0.583 0.000 2.585 185 V HA 0.200 4.320 4.120 -0.001 0.000 0.296 185 V C 0.634 176.389 176.094 -0.565 0.000 1.035 185 V CA 0.407 62.246 62.300 -0.768 0.000 1.084 185 V CB 0.928 32.128 31.823 -1.038 0.000 0.953 185 V HN 0.639 nan 8.190 nan 0.000 0.483 186 N N 4.347 122.771 118.700 -0.462 0.000 2.918 186 N HA 0.155 4.894 4.740 -0.001 0.000 0.247 186 N C 0.507 175.895 175.510 -0.204 0.000 1.117 186 N CA -0.307 52.606 53.050 -0.228 0.000 1.005 186 N CB 0.093 38.517 38.487 -0.104 0.000 1.297 186 N HN 0.672 nan 8.380 nan 0.000 0.513 187 W N 2.195 123.473 121.300 -0.037 0.000 2.421 187 W HA -0.069 4.590 4.660 -0.001 0.000 0.270 187 W C 2.013 178.520 176.519 -0.021 0.000 1.233 187 W CA 0.601 57.926 57.345 -0.032 0.000 1.226 187 W CB 0.079 29.498 29.460 -0.068 0.000 1.121 187 W HN 0.609 nan 8.180 nan 0.000 0.579 188 A N -0.022 122.896 122.820 0.163 0.000 1.929 188 A HA -0.222 4.097 4.320 -0.001 0.000 0.216 188 A C 1.600 179.240 177.584 0.093 0.000 1.176 188 A CA 2.004 54.106 52.037 0.109 0.000 0.628 188 A CB -0.858 18.185 19.000 0.073 0.000 0.816 188 A HN 0.309 nan 8.150 nan 0.000 0.444 189 D N -0.597 119.844 120.400 0.070 0.000 2.117 189 D HA -0.107 4.533 4.640 -0.001 0.000 0.198 189 D C 1.708 178.057 176.300 0.082 0.000 0.982 189 D CA 1.490 55.528 54.000 0.063 0.000 0.828 189 D CB -0.002 40.823 40.800 0.043 0.000 0.967 189 D HN 0.130 nan 8.370 nan 0.000 0.464 190 V N 0.171 120.140 119.914 0.091 0.000 2.427 190 V HA -0.201 3.918 4.120 -0.001 0.000 0.248 190 V C 2.485 178.698 176.094 0.198 0.000 1.051 190 V CA 1.614 64.002 62.300 0.146 0.000 1.048 190 V CB -0.624 31.296 31.823 0.160 0.000 0.666 190 V HN 0.264 nan 8.190 nan 0.000 0.456 191 Q N -0.482 119.432 119.800 0.191 0.000 2.119 191 Q HA -0.177 4.163 4.340 -0.001 0.000 0.201 191 Q C 2.572 178.662 176.000 0.151 0.000 0.972 191 Q CA 1.817 57.717 55.803 0.161 0.000 0.847 191 Q CB -0.233 28.574 28.738 0.116 0.000 0.903 191 Q HN 0.601 nan 8.270 nan 0.000 0.433 192 S N -0.081 115.685 115.700 0.111 0.000 2.383 192 S HA -0.126 4.344 4.470 -0.001 0.000 0.227 192 S C 1.792 176.432 174.600 0.066 0.000 1.026 192 S CA 1.013 59.258 58.200 0.075 0.000 0.981 192 S CB 0.041 63.278 63.200 0.060 0.000 0.818 192 S HN 0.264 nan 8.310 nan 0.000 0.472 193 R N -1.031 119.525 120.500 0.092 0.000 2.075 193 R HA -0.049 4.291 4.340 -0.001 0.000 0.232 193 R C 2.268 178.609 176.300 0.068 0.000 1.126 193 R CA 1.691 57.839 56.100 0.081 0.000 0.963 193 R CB -0.557 29.809 30.300 0.109 0.000 0.858 193 R HN 0.588 nan 8.270 nan 0.000 0.435 194 Y N 1.025 121.316 120.300 -0.015 0.000 2.181 194 Y HA -0.179 4.371 4.550 -0.001 0.000 0.288 194 Y C 2.162 177.961 175.900 -0.169 0.000 1.146 194 Y CA 1.293 59.341 58.100 -0.087 0.000 1.164 194 Y CB -0.316 38.123 38.460 -0.035 0.000 0.982 194 Y HN 0.049 nan 8.280 nan 0.000 0.515 195 A N 0.373 123.144 122.820 -0.081 0.000 1.933 195 A HA -0.086 4.233 4.320 -0.001 0.000 0.218 195 A C 2.376 179.831 177.584 -0.215 0.000 1.175 195 A CA 1.802 53.742 52.037 -0.162 0.000 0.628 195 A CB -1.383 17.603 19.000 -0.023 0.000 0.814 195 A HN 0.596 nan 8.150 nan 0.000 0.444 196 A N -0.448 122.282 122.820 -0.149 0.000 1.968 196 A HA 0.313 4.632 4.320 -0.001 0.000 0.217 196 A C 2.425 179.899 177.584 -0.183 0.000 1.169 196 A CA 1.634 53.598 52.037 -0.122 0.000 0.638 196 A CB -0.764 18.203 19.000 -0.054 0.000 0.812 196 A HN 0.925 nan 8.150 nan 0.000 0.446 197 A N -0.097 122.556 122.820 -0.279 0.000 1.897 197 A HA -0.047 4.273 4.320 -0.001 0.000 0.215 197 A C 2.333 179.536 177.584 -0.634 0.000 1.181 197 A CA 2.191 54.002 52.037 -0.377 0.000 0.620 197 A CB -1.219 17.527 19.000 -0.423 0.000 0.821 197 A HN 0.678 nan 8.150 nan 0.000 0.443 198 T N -2.540 111.503 114.554 -0.851 0.000 3.085 198 T HA 0.134 4.484 4.350 -0.001 0.000 0.263 198 T C 1.036 175.514 174.700 -0.370 0.000 1.127 198 T CA 0.883 62.499 62.100 -0.806 0.000 1.103 198 T CB -0.186 68.087 68.868 -0.993 0.000 0.921 198 T HN 0.203 nan 8.240 nan 0.000 0.510 199 S N 0.000 115.537 115.700 -0.271 0.000 2.498 199 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 199 S CA 0.000 58.114 58.200 -0.143 0.000 1.107 199 S CB 0.000 63.130 63.200 -0.117 0.000 0.593 199 S HN 0.000 nan 8.310 nan 0.000 0.517