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 2jh6_1_D DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.148 176.117 0.051 0.000 1.063 16 I CA 0.000 61.332 61.300 0.053 0.000 1.566 16 I CB 0.000 38.013 38.000 0.022 0.000 1.214 17 V N 5.805 125.755 119.914 0.060 0.000 2.394 17 V HA 0.474 4.595 4.120 0.001 0.000 0.282 17 V C 0.732 176.860 176.094 0.056 0.000 1.031 17 V CA -0.299 62.034 62.300 0.054 0.000 0.881 17 V CB 1.330 33.186 31.823 0.055 0.000 0.982 17 V HN 0.858 nan 8.190 nan 0.000 0.451 18 E N 1.804 122.030 120.200 0.044 0.000 2.694 18 E HA -0.168 4.183 4.350 0.001 0.000 0.272 18 E C 0.542 177.170 176.600 0.047 0.000 1.040 18 E CA 0.959 57.385 56.400 0.042 0.000 0.809 18 E CB -1.128 28.601 29.700 0.048 0.000 1.389 18 E HN 0.988 nan 8.360 nan 0.000 0.413 19 G N -0.102 108.721 108.800 0.037 0.000 2.736 19 G HA2 0.717 4.677 3.960 0.001 0.000 0.229 19 G HA3 0.717 4.677 3.960 0.001 0.000 0.229 19 G C -0.001 174.907 174.900 0.014 0.000 1.380 19 G CA 0.395 45.512 45.100 0.028 0.000 1.040 19 G HN 0.353 nan 8.290 nan 0.000 0.568 20 S N -1.414 114.286 115.700 0.001 0.000 2.685 20 S HA 0.490 4.960 4.470 0.001 0.000 0.282 20 S C -1.682 172.907 174.600 -0.018 0.000 1.159 20 S CA -0.865 57.334 58.200 -0.002 0.000 0.833 20 S CB 1.839 65.043 63.200 0.006 0.000 1.151 20 S HN 0.345 nan 8.310 nan 0.000 0.485 21 D N 1.737 122.132 120.400 -0.007 0.000 2.458 21 D HA 0.489 5.130 4.640 0.001 0.000 0.243 21 D C 0.507 176.811 176.300 0.006 0.000 1.146 21 D CA 0.498 54.495 54.000 -0.006 0.000 0.877 21 D CB 0.721 41.542 40.800 0.035 0.000 1.176 21 D HN 0.863 nan 8.370 nan 0.000 0.461 22 A N 3.121 125.934 122.820 -0.011 0.000 2.445 22 A HA 0.128 4.449 4.320 0.001 0.000 0.242 22 A C 0.572 178.214 177.584 0.098 0.000 1.075 22 A CA -0.273 51.764 52.037 0.000 0.000 0.777 22 A CB 0.195 19.157 19.000 -0.063 0.000 1.013 22 A HN 0.548 nan 8.150 nan 0.000 0.493 23 E N 0.904 121.106 120.200 0.004 0.000 2.392 23 E HA 0.192 4.542 4.350 0.001 0.000 0.259 23 E C -0.171 176.379 176.600 -0.084 0.000 1.108 23 E CA -0.609 55.772 56.400 -0.032 0.000 0.916 23 E CB 0.472 30.140 29.700 -0.052 0.000 0.989 23 E HN 0.476 nan 8.360 nan 0.000 0.432 24 I N 1.810 122.282 120.570 -0.162 0.000 2.683 24 I HA -0.033 4.138 4.170 0.001 0.000 0.286 24 I C 1.493 177.555 176.117 -0.091 0.000 1.175 24 I CA 0.994 62.187 61.300 -0.178 0.000 1.429 24 I CB -0.563 37.349 38.000 -0.146 0.000 1.371 24 I HN 0.916 nan 8.210 nan 0.000 0.569 25 G N 5.496 114.264 108.800 -0.053 0.000 2.168 25 G HA2 -0.346 3.614 3.960 0.001 0.000 0.257 25 G HA3 -0.346 3.614 3.960 0.001 0.000 0.257 25 G C 0.969 175.702 174.900 -0.278 0.000 0.997 25 G CA 0.650 45.666 45.100 -0.141 0.000 0.708 25 G HN 0.643 nan 8.290 nan 0.000 0.520 26 M N -0.143 119.299 119.600 -0.264 0.000 2.319 26 M HA 0.219 4.700 4.480 0.001 0.000 0.265 26 M C 1.427 177.374 176.300 -0.589 0.000 1.068 26 M CA 1.827 56.922 55.300 -0.341 0.000 1.118 26 M CB 0.296 32.758 32.600 -0.230 0.000 1.395 26 M HN 0.350 nan 8.290 nan 0.000 0.435 27 S N 0.538 115.853 115.700 -0.642 0.000 2.235 27 S HA 0.340 4.811 4.470 0.001 0.000 0.152 27 S C -2.105 171.857 174.600 -1.063 0.000 1.649 27 S CA -1.250 56.350 58.200 -0.999 0.000 1.277 27 S CB 0.559 63.439 63.200 -0.534 0.000 1.299 27 S HN 0.199 nan 8.310 nan 0.000 0.388 28 P HA 0.089 nan 4.420 nan 0.000 0.242 28 P C 0.498 177.592 177.300 -0.344 0.000 1.197 28 P CA 0.214 62.963 63.100 -0.584 0.000 0.765 28 P CB -0.394 31.047 31.700 -0.431 0.000 0.936 29 W N -1.223 120.065 121.300 -0.020 0.000 3.278 29 W HA 0.434 5.095 4.660 0.001 0.000 0.308 29 W C 0.553 177.100 176.519 0.047 0.000 1.253 29 W CA -0.637 56.712 57.345 0.006 0.000 1.759 29 W CB -1.314 28.140 29.460 -0.009 0.000 1.093 29 W HN -0.167 nan 8.180 nan 0.000 0.648 30 Q N 2.260 122.092 119.800 0.054 0.000 2.311 30 Q HA 0.324 4.664 4.340 0.001 0.000 0.272 30 Q C -0.739 175.401 176.000 0.234 0.000 1.012 30 Q CA 0.219 56.104 55.803 0.138 0.000 0.891 30 Q CB 0.946 29.655 28.738 -0.049 0.000 1.201 30 Q HN 0.110 nan 8.270 nan 0.000 0.391 31 V N 5.562 125.651 119.914 0.291 0.000 2.680 31 V HA 0.436 4.557 4.120 0.001 0.000 0.309 31 V C -0.335 175.978 176.094 0.366 0.000 1.052 31 V CA -0.883 61.590 62.300 0.288 0.000 0.908 31 V CB 1.863 33.822 31.823 0.226 0.000 1.001 31 V HN 0.938 nan 8.190 nan 0.000 0.431 32 M N 4.712 124.469 119.600 0.262 0.000 2.180 32 M HA 0.553 5.034 4.480 0.001 0.000 0.350 32 M C -1.356 175.030 176.300 0.144 0.000 1.125 32 M CA -0.807 54.591 55.300 0.162 0.000 1.031 32 M CB 1.225 33.692 32.600 -0.221 0.000 1.623 32 M HN 0.604 nan 8.290 nan 0.000 0.451 33 L N 6.489 127.815 121.223 0.172 0.000 2.278 33 L HA 0.473 4.814 4.340 0.001 0.000 0.287 33 L C -1.866 175.120 176.870 0.193 0.000 1.072 33 L CA 0.294 55.227 54.840 0.155 0.000 0.819 33 L CB 0.547 42.676 42.059 0.116 0.000 1.176 33 L HN 0.664 nan 8.230 nan 0.000 0.435 34 F N 5.278 125.223 119.950 -0.008 0.000 2.493 34 F HA 0.510 5.038 4.527 0.001 0.000 0.329 34 F C 0.032 175.820 175.800 -0.021 0.000 1.126 34 F CA -0.707 57.276 58.000 -0.028 0.000 0.937 34 F CB 0.960 39.932 39.000 -0.046 0.000 1.146 34 F HN 0.498 nan 8.300 nan 0.000 0.442 35 R N 5.233 125.424 120.500 -0.514 0.000 2.298 35 R HA 0.187 4.528 4.340 0.001 0.000 0.310 35 R C 0.872 176.833 176.300 -0.564 0.000 1.068 35 R CA -0.190 55.667 56.100 -0.405 0.000 0.957 35 R CB 0.973 31.079 30.300 -0.323 0.000 1.003 35 R HN 0.844 nan 8.270 nan 0.000 0.454 36 K N 2.838 123.092 120.400 -0.244 0.000 2.360 36 K HA -0.030 4.290 4.320 0.001 0.000 0.201 36 K C -1.361 175.143 176.600 -0.160 0.000 1.046 36 K CA 0.365 56.570 56.287 -0.136 0.000 0.940 36 K CB -0.730 31.742 32.500 -0.045 0.000 0.748 36 K HN 0.563 nan 8.250 nan 0.000 0.465 37 P HA -0.108 nan 4.420 nan 0.000 0.264 37 P C -0.725 176.452 177.300 -0.206 0.000 1.179 37 P CA 0.557 63.586 63.100 -0.117 0.000 0.763 37 P CB 0.392 32.041 31.700 -0.086 0.000 0.806 38 Q N 2.181 121.859 119.800 -0.203 0.000 2.247 38 Q HA 0.031 4.372 4.340 0.001 0.000 0.288 38 Q C 0.505 176.280 176.000 -0.374 0.000 1.079 38 Q CA 1.025 56.604 55.803 -0.374 0.000 0.932 38 Q CB 0.032 28.763 28.738 -0.011 0.000 1.133 38 Q HN 0.543 nan 8.270 nan 0.000 0.377 39 E N 1.326 121.082 120.200 -0.741 0.000 2.389 39 E HA 0.254 4.605 4.350 0.001 0.000 0.281 39 E C -1.632 174.802 176.600 -0.278 0.000 1.072 39 E CA -0.970 55.241 56.400 -0.315 0.000 0.845 39 E CB 0.433 30.029 29.700 -0.172 0.000 1.239 39 E HN 0.325 nan 8.360 nan 0.000 0.434 40 L N 2.656 123.889 121.223 0.017 0.000 2.410 40 L HA 0.233 4.574 4.340 0.001 0.000 0.273 40 L C -0.300 176.594 176.870 0.039 0.000 1.144 40 L CA 0.167 55.065 54.840 0.096 0.000 0.863 40 L CB 0.385 42.506 42.059 0.102 0.000 1.140 40 L HN 0.831 nan 8.230 nan 0.000 0.463 41 L N 3.798 125.050 121.223 0.049 0.000 2.269 41 L HA 0.241 4.582 4.340 0.001 0.000 0.200 41 L C 0.387 177.308 176.870 0.086 0.000 1.069 41 L CA 0.232 55.097 54.840 0.042 0.000 0.804 41 L CB 0.201 42.269 42.059 0.015 0.000 0.987 41 L HN 0.656 nan 8.230 nan 0.000 0.468 42 c N -2.089 116.581 118.600 0.117 0.000 3.259 42 c HA 0.554 5.125 4.570 0.001 0.000 0.344 42 c C 0.327 174.536 174.090 0.198 0.000 1.401 42 c CA -1.071 55.340 56.329 0.137 0.000 1.219 42 c CB 0.885 43.438 42.510 0.071 0.000 1.521 42 c HN 0.432 nan 8.230 nan 0.000 0.455 43 G N 0.055 108.982 108.800 0.211 0.000 2.535 43 G HA2 0.880 4.841 3.960 0.001 0.000 0.303 43 G HA3 0.880 4.841 3.960 0.001 0.000 0.303 43 G C -0.549 174.471 174.900 0.199 0.000 1.237 43 G CA 0.458 45.712 45.100 0.256 0.000 0.986 43 G HN 1.779 nan 8.290 nan 0.000 0.494 44 A N -1.176 121.776 122.820 0.219 0.000 2.483 44 A HA 0.815 5.136 4.320 0.001 0.000 0.294 44 A C -0.494 177.227 177.584 0.228 0.000 1.077 44 A CA 0.199 52.356 52.037 0.200 0.000 0.633 44 A CB 0.854 19.965 19.000 0.185 0.000 1.318 44 A HN 2.198 nan 8.150 nan 0.000 0.455 45 S N -0.720 115.116 115.700 0.226 0.000 2.541 45 S HA 0.654 5.124 4.470 0.001 0.000 0.271 45 S C -1.322 173.422 174.600 0.239 0.000 1.133 45 S CA -0.558 57.794 58.200 0.254 0.000 0.876 45 S CB 1.377 64.719 63.200 0.236 0.000 1.105 45 S HN 1.938 nan 8.310 nan 0.000 0.470 46 L N 3.368 124.748 121.223 0.263 0.000 2.278 46 L HA 0.548 4.889 4.340 0.001 0.000 0.287 46 L C 0.590 177.571 176.870 0.184 0.000 1.072 46 L CA -0.306 54.670 54.840 0.228 0.000 0.819 46 L CB 0.378 42.566 42.059 0.216 0.000 1.176 46 L HN 0.858 nan 8.230 nan 0.000 0.435 47 I N 1.202 121.884 120.570 0.186 0.000 4.057 47 I HA 0.405 4.576 4.170 0.001 0.000 0.334 47 I C 0.377 176.580 176.117 0.142 0.000 1.308 47 I CA 0.321 61.699 61.300 0.131 0.000 1.125 47 I CB 0.036 38.110 38.000 0.124 0.000 1.034 47 I HN 0.613 nan 8.210 nan 0.000 0.401 48 S N 0.470 116.306 115.700 0.227 0.000 2.694 48 S HA 0.165 4.636 4.470 0.001 0.000 0.273 48 S C -0.131 174.697 174.600 0.381 0.000 1.180 48 S CA 0.016 58.390 58.200 0.290 0.000 0.864 48 S CB 0.741 64.129 63.200 0.314 0.000 1.198 48 S HN 0.261 nan 8.310 nan 0.000 0.499 49 D N -0.028 120.604 120.400 0.387 0.000 2.347 49 D HA 0.064 4.704 4.640 0.001 0.000 0.215 49 D C 1.198 177.570 176.300 0.120 0.000 0.976 49 D CA 0.489 54.636 54.000 0.246 0.000 0.884 49 D CB -0.077 40.679 40.800 -0.072 0.000 0.915 49 D HN 0.351 nan 8.370 nan 0.000 0.526 50 R N -1.344 119.221 120.500 0.108 0.000 2.487 50 R HA 0.189 4.530 4.340 0.001 0.000 0.272 50 R C -0.589 175.534 176.300 -0.294 0.000 0.928 50 R CA -0.115 55.910 56.100 -0.124 0.000 1.077 50 R CB 0.296 30.448 30.300 -0.247 0.000 1.265 50 R HN 0.146 nan 8.270 nan 0.000 0.537 51 W N 0.297 121.661 121.300 0.107 0.000 2.656 51 W HA 0.515 5.176 4.660 0.001 0.000 0.327 51 W C -0.490 176.100 176.519 0.118 0.000 1.041 51 W CA -0.696 56.711 57.345 0.104 0.000 1.229 51 W CB 1.739 31.243 29.460 0.073 0.000 1.397 51 W HN -0.422 nan 8.180 nan 0.000 0.479 52 V N 4.667 124.798 119.914 0.363 0.000 2.540 52 V HA 0.428 4.548 4.120 0.001 0.000 0.302 52 V C -0.849 175.423 176.094 0.297 0.000 1.035 52 V CA -1.041 61.426 62.300 0.278 0.000 0.873 52 V CB 1.562 33.508 31.823 0.205 0.000 0.992 52 V HN 0.364 nan 8.190 nan 0.000 0.428 53 L N 4.319 125.695 121.223 0.256 0.000 2.322 53 L HA 0.884 5.225 4.340 0.001 0.000 0.279 53 L C 0.034 177.029 176.870 0.208 0.000 1.036 53 L CA 0.962 55.949 54.840 0.245 0.000 0.807 53 L CB 1.851 44.043 42.059 0.221 0.000 1.226 53 L HN 0.868 nan 8.230 nan 0.000 0.433 54 T N 2.635 117.302 114.554 0.188 0.000 2.671 54 T HA 0.781 5.132 4.350 0.001 0.000 0.300 54 T C -1.407 173.335 174.700 0.070 0.000 1.238 54 T CA -0.071 62.104 62.100 0.124 0.000 1.020 54 T CB 1.129 70.055 68.868 0.097 0.000 1.503 54 T HN 0.854 nan 8.240 nan 0.000 0.497 55 A N 0.824 123.628 122.820 -0.026 0.000 2.363 55 A HA 0.693 5.014 4.320 0.001 0.000 0.270 55 A C 1.560 179.005 177.584 -0.232 0.000 1.121 55 A CA 0.314 52.276 52.037 -0.125 0.000 0.800 55 A CB 0.139 18.987 19.000 -0.253 0.000 1.052 55 A HN 1.230 nan 8.150 nan 0.000 0.493 56 A N 1.528 124.158 122.820 -0.316 0.000 1.948 56 A HA -0.221 4.100 4.320 0.001 0.000 0.220 56 A C 1.825 179.152 177.584 -0.428 0.000 1.177 56 A CA 1.972 53.682 52.037 -0.545 0.000 0.636 56 A CB -1.096 17.128 19.000 -1.294 0.000 0.815 56 A HN 1.127 nan 8.150 nan 0.000 0.449 57 H N -2.015 116.908 119.070 -0.246 0.000 2.545 57 H HA -0.052 4.504 4.556 0.001 0.000 0.282 57 H C 1.732 177.080 175.328 0.034 0.000 1.020 57 H CA 1.226 57.297 56.048 0.039 0.000 1.243 57 H CB -0.602 29.267 29.762 0.179 0.000 1.377 57 H HN 0.435 nan 8.280 nan 0.000 0.581 58 c N 1.198 119.597 118.600 -0.335 0.000 2.448 58 c HA 0.197 4.768 4.570 0.001 0.000 0.280 58 c C 1.436 175.498 174.090 -0.046 0.000 1.398 58 c CA -0.107 56.123 56.329 -0.165 0.000 1.774 58 c CB -0.694 41.705 42.510 -0.184 0.000 1.888 58 c HN 0.358 nan 8.230 nan 0.000 0.519 59 L N -0.378 120.814 121.223 -0.052 0.000 2.332 59 L HA 0.419 4.759 4.340 0.001 0.000 0.269 59 L C 0.462 177.323 176.870 -0.015 0.000 1.016 59 L CA -0.037 54.787 54.840 -0.027 0.000 0.809 59 L CB 1.062 43.106 42.059 -0.025 0.000 1.280 59 L HN -0.063 nan 8.230 nan 0.000 0.447 60 T N -1.197 113.331 114.554 -0.042 0.000 2.881 60 T HA 0.145 4.496 4.350 0.001 0.000 0.278 60 T C 0.900 175.573 174.700 -0.044 0.000 0.982 60 T CA -0.309 61.763 62.100 -0.046 0.000 0.989 60 T CB 1.169 70.010 68.868 -0.045 0.000 1.058 60 T HN 0.649 nan 8.240 nan 0.000 0.529 61 E N 1.614 121.782 120.200 -0.054 0.000 2.086 61 E HA -0.152 4.199 4.350 0.001 0.000 0.200 61 E C 1.899 178.479 176.600 -0.035 0.000 1.012 61 E CA 1.770 58.140 56.400 -0.049 0.000 0.812 61 E CB -0.223 29.438 29.700 -0.066 0.000 0.743 61 E HN 0.527 nan 8.360 nan 0.000 0.453 62 N N 0.704 119.383 118.700 -0.036 0.000 2.453 62 N HA -0.103 4.638 4.740 0.001 0.000 0.183 62 N C 0.567 176.060 175.510 -0.027 0.000 1.041 62 N CA 0.839 53.872 53.050 -0.028 0.000 0.900 62 N CB -0.079 38.390 38.487 -0.029 0.000 0.961 62 N HN 0.174 nan 8.380 nan 0.000 0.443 63 D N -0.141 120.239 120.400 -0.032 0.000 2.317 63 D HA 0.069 4.710 4.640 0.001 0.000 0.211 63 D C 0.325 176.603 176.300 -0.038 0.000 0.966 63 D CA 0.501 54.477 54.000 -0.040 0.000 0.876 63 D CB 0.445 41.218 40.800 -0.045 0.000 0.927 63 D HN 0.253 nan 8.370 nan 0.000 0.519 64 L N -0.049 121.164 121.223 -0.017 0.000 2.333 64 L HA 0.529 4.870 4.340 0.001 0.000 0.263 64 L C -0.496 176.401 176.870 0.045 0.000 1.014 64 L CA -0.843 54.001 54.840 0.007 0.000 0.820 64 L CB 2.419 44.485 42.059 0.010 0.000 1.352 64 L HN -0.308 nan 8.230 nan 0.000 0.421 65 L N 1.550 122.834 121.223 0.102 0.000 2.371 65 L HA 0.714 5.055 4.340 0.001 0.000 0.262 65 L C -0.761 176.191 176.870 0.137 0.000 1.006 65 L CA -1.138 53.777 54.840 0.125 0.000 0.818 65 L CB 2.572 44.743 42.059 0.187 0.000 1.354 65 L HN 0.381 nan 8.230 nan 0.000 0.415 66 V N -0.390 119.583 119.914 0.097 0.000 2.513 66 V HA 0.643 4.764 4.120 0.001 0.000 0.299 66 V C -0.547 175.585 176.094 0.063 0.000 1.035 66 V CA -0.693 61.666 62.300 0.097 0.000 0.889 66 V CB 1.563 33.446 31.823 0.100 0.000 0.988 66 V HN 0.748 nan 8.190 nan 0.000 0.440 67 R N 4.972 125.494 120.500 0.036 0.000 2.343 67 R HA 0.759 5.099 4.340 0.001 0.000 0.320 67 R C -1.068 175.256 176.300 0.040 0.000 0.956 67 R CA -0.495 55.593 56.100 -0.019 0.000 0.836 67 R CB 1.958 32.159 30.300 -0.164 0.000 1.151 67 R HN 0.785 nan 8.270 nan 0.000 0.450 68 I N 0.766 121.375 120.570 0.064 0.000 2.474 68 I HA 0.451 4.622 4.170 0.001 0.000 0.294 68 I C 0.934 177.110 176.117 0.100 0.000 1.005 68 I CA -0.525 60.843 61.300 0.112 0.000 1.113 68 I CB 2.139 40.217 38.000 0.129 0.000 1.289 68 I HN 0.894 nan 8.210 nan 0.000 0.436 69 G N 3.532 112.408 108.800 0.128 0.000 2.131 69 G HA2 -0.200 3.761 3.960 0.001 0.000 0.223 69 G HA3 -0.200 3.761 3.960 0.001 0.000 0.223 69 G C 0.040 175.000 174.900 0.100 0.000 0.990 69 G CA -0.481 44.694 45.100 0.125 0.000 0.671 69 G HN 0.576 nan 8.290 nan 0.000 0.521 70 K N -1.130 119.369 120.400 0.165 0.000 2.098 70 K HA 0.601 4.922 4.320 0.001 0.000 0.257 70 K C 0.748 177.583 176.600 0.391 0.000 0.999 70 K CA -0.270 56.135 56.287 0.198 0.000 0.924 70 K CB 1.213 33.761 32.500 0.079 0.000 1.028 70 K HN 0.327 nan 8.250 nan 0.000 0.466 71 H N -0.316 118.880 119.070 0.210 0.000 2.067 71 H HA 0.114 4.671 4.556 0.001 0.000 0.220 71 H C 0.153 175.691 175.328 0.350 0.000 0.883 71 H CA 0.250 56.431 56.048 0.221 0.000 1.042 71 H CB 0.321 30.113 29.762 0.049 0.000 1.305 71 H HN 0.474 nan 8.280 nan 0.000 0.430 72 S N 0.744 116.534 115.700 0.150 0.000 2.562 72 S HA 0.073 4.544 4.470 0.001 0.000 0.281 72 S C 1.461 176.033 174.600 -0.047 0.000 1.333 72 S CA -0.151 58.077 58.200 0.047 0.000 1.052 72 S CB 0.812 64.019 63.200 0.011 0.000 0.884 72 S HN 0.546 nan 8.310 nan 0.000 0.506 73 R N 1.934 122.381 120.500 -0.088 0.000 2.061 73 R HA -0.074 4.266 4.340 0.001 0.000 0.230 73 R C 2.199 178.293 176.300 -0.344 0.000 1.140 73 R CA 2.235 58.071 56.100 -0.440 0.000 0.940 73 R CB -0.899 29.333 30.300 -0.114 0.000 0.839 73 R HN 0.870 nan 8.270 nan 0.000 0.429 74 T N -1.492 112.971 114.554 -0.152 0.000 3.044 74 T HA 0.067 4.417 4.350 0.001 0.000 0.255 74 T C 1.146 175.796 174.700 -0.083 0.000 1.073 74 T CA -0.239 61.804 62.100 -0.094 0.000 1.125 74 T CB -0.153 68.698 68.868 -0.029 0.000 0.908 74 T HN 0.125 nan 8.240 nan 0.000 0.480 75 R N 0.546 121.002 120.500 -0.074 0.000 2.679 75 R HA 0.133 4.473 4.340 0.001 0.000 0.268 75 R C 0.008 176.278 176.300 -0.051 0.000 1.044 75 R CA -0.374 55.699 56.100 -0.046 0.000 1.105 75 R CB 0.120 30.391 30.300 -0.048 0.000 0.989 75 R HN 0.424 nan 8.270 nan 0.000 0.447 76 Y N 3.168 123.396 120.300 -0.119 0.000 2.488 76 Y HA 0.389 4.940 4.550 0.001 0.000 0.385 76 Y C -0.434 175.403 175.900 -0.105 0.000 1.371 76 Y CA -0.625 57.395 58.100 -0.134 0.000 1.712 76 Y CB 0.681 39.073 38.460 -0.114 0.000 1.715 76 Y HN 0.686 nan 8.280 nan 0.000 0.607 77 R N 1.337 121.357 120.500 -0.800 0.000 2.764 77 R HA 0.182 4.522 4.340 0.001 0.000 0.250 77 R C -1.019 175.110 176.300 -0.285 0.000 1.122 77 R CA -0.072 55.706 56.100 -0.537 0.000 1.022 77 R CB 0.321 30.501 30.300 -0.201 0.000 1.266 77 R HN 0.860 nan 8.270 nan 0.000 0.454 78 N N 1.830 120.419 118.700 -0.186 0.000 2.936 78 N HA -0.215 4.526 4.740 0.001 0.000 0.236 78 N C 0.312 175.745 175.510 -0.128 0.000 0.930 78 N CA 2.156 55.142 53.050 -0.105 0.000 0.966 78 N CB -1.163 37.280 38.487 -0.073 0.000 1.090 78 N HN 0.624 nan 8.380 nan 0.000 0.592 79 I N 0.266 120.699 120.570 -0.227 0.000 3.523 79 I HA 0.021 4.191 4.170 0.001 0.000 0.244 79 I C 0.993 177.019 176.117 -0.151 0.000 1.110 79 I CA -0.096 61.035 61.300 -0.282 0.000 1.517 79 I CB -0.045 37.649 38.000 -0.510 0.000 1.505 79 I HN 0.118 nan 8.210 nan 0.000 0.460 80 E N 3.039 123.126 120.200 -0.189 0.000 2.373 80 E HA 0.227 4.578 4.350 0.001 0.000 0.263 80 E C -0.813 175.766 176.600 -0.034 0.000 1.073 80 E CA -0.435 55.908 56.400 -0.096 0.000 0.894 80 E CB 0.812 30.433 29.700 -0.132 0.000 1.008 80 E HN -0.036 nan 8.360 nan 0.000 0.420 81 K N 2.516 122.931 120.400 0.026 0.000 2.270 81 K HA 0.481 4.802 4.320 0.001 0.000 0.255 81 K C -0.575 176.056 176.600 0.051 0.000 0.936 81 K CA -0.727 55.591 56.287 0.052 0.000 0.809 81 K CB 1.677 34.218 32.500 0.068 0.000 1.131 81 K HN 0.568 nan 8.250 nan 0.000 0.427 82 I N 1.661 122.265 120.570 0.057 0.000 2.362 82 I HA 0.260 4.431 4.170 0.001 0.000 0.289 82 I C -0.157 175.981 176.117 0.036 0.000 0.994 82 I CA -0.461 60.862 61.300 0.039 0.000 1.158 82 I CB 1.784 39.803 38.000 0.032 0.000 1.315 82 I HN 0.324 nan 8.210 nan 0.000 0.451 83 S N 6.611 122.333 115.700 0.037 0.000 2.566 83 S HA 0.659 5.130 4.470 0.001 0.000 0.298 83 S C -0.354 174.261 174.600 0.024 0.000 1.083 83 S CA -0.815 57.402 58.200 0.027 0.000 0.978 83 S CB 2.159 65.377 63.200 0.030 0.000 1.073 83 S HN 0.457 nan 8.310 nan 0.000 0.491 84 M N 2.077 121.681 119.600 0.007 0.000 2.409 84 M HA 0.461 4.941 4.480 0.001 0.000 0.329 84 M C -0.918 175.372 176.300 -0.016 0.000 1.180 84 M CA -0.542 54.758 55.300 0.000 0.000 1.053 84 M CB 0.718 33.313 32.600 -0.008 0.000 1.586 84 M HN 0.349 nan 8.290 nan 0.000 0.461 85 L N 1.507 122.718 121.223 -0.019 0.000 2.276 85 L HA 0.216 4.556 4.340 0.001 0.000 0.286 85 L C 1.126 177.959 176.870 -0.063 0.000 1.061 85 L CA -0.033 54.783 54.840 -0.039 0.000 0.807 85 L CB 0.940 42.983 42.059 -0.027 0.000 1.177 85 L HN 0.865 nan 8.230 nan 0.000 0.429 86 E N 2.639 122.785 120.200 -0.090 0.000 2.086 86 E HA -0.046 4.305 4.350 0.001 0.000 0.190 86 E C 0.081 176.609 176.600 -0.119 0.000 0.975 86 E CA 0.724 57.066 56.400 -0.096 0.000 0.813 86 E CB 0.630 30.265 29.700 -0.108 0.000 0.768 86 E HN 0.443 nan 8.360 nan 0.000 0.457 87 K N 0.154 120.462 120.400 -0.153 0.000 2.557 87 K HA 0.361 4.682 4.320 0.001 0.000 0.257 87 K C -1.800 174.618 176.600 -0.304 0.000 0.933 87 K CA -0.289 55.835 56.287 -0.271 0.000 0.820 87 K CB 1.279 33.576 32.500 -0.339 0.000 1.330 87 K HN 0.007 nan 8.250 nan 0.000 0.432 88 I N 4.420 124.778 120.570 -0.354 0.000 2.428 88 I HA 0.391 4.562 4.170 0.001 0.000 0.296 88 I C -0.825 175.039 176.117 -0.422 0.000 0.985 88 I CA -0.851 60.328 61.300 -0.203 0.000 1.260 88 I CB 0.934 38.880 38.000 -0.091 0.000 1.389 88 I HN 0.552 nan 8.210 nan 0.000 0.484 89 Y N 6.022 126.433 120.300 0.184 0.000 2.338 89 Y HA 0.548 5.099 4.550 0.001 0.000 0.333 89 Y C -0.288 175.846 175.900 0.391 0.000 0.968 89 Y CA -0.586 57.677 58.100 0.273 0.000 1.123 89 Y CB 1.435 40.084 38.460 0.315 0.000 1.165 89 Y HN 0.302 nan 8.280 nan 0.000 0.452 90 I N 3.203 124.015 120.570 0.404 0.000 2.412 90 I HA 0.194 4.365 4.170 0.001 0.000 0.296 90 I C 0.189 176.367 176.117 0.102 0.000 0.987 90 I CA -0.952 60.482 61.300 0.223 0.000 1.180 90 I CB 0.954 39.041 38.000 0.144 0.000 1.340 90 I HN 0.619 nan 8.210 nan 0.000 0.455 91 H N 8.506 127.301 119.070 -0.458 0.000 3.167 91 H HA -0.002 4.555 4.556 0.001 0.000 0.306 91 H C -1.613 173.586 175.328 -0.215 0.000 0.965 91 H CA -0.741 54.786 56.048 -0.868 0.000 1.408 91 H CB 1.151 30.365 29.762 -0.913 0.000 1.406 91 H HN 0.360 nan 8.280 nan 0.000 0.576 92 P HA -0.082 nan 4.420 nan 0.000 0.228 92 P C 0.327 177.738 177.300 0.186 0.000 1.151 92 P CA 1.127 64.282 63.100 0.092 0.000 0.770 92 P CB 0.242 31.982 31.700 0.067 0.000 0.786 93 R N -1.383 119.341 120.500 0.372 0.000 2.586 93 R HA 0.143 4.484 4.340 0.001 0.000 0.336 93 R C 0.106 176.447 176.300 0.068 0.000 1.060 93 R CA -0.720 55.479 56.100 0.164 0.000 1.079 93 R CB -0.376 29.989 30.300 0.108 0.000 1.317 93 R HN 0.101 nan 8.270 nan 0.000 0.568 94 Y N 2.301 122.611 120.300 0.017 0.000 2.729 94 Y HA -0.020 4.530 4.550 0.001 0.000 0.331 94 Y C 0.060 175.951 175.900 -0.014 0.000 1.208 94 Y CA -0.674 57.420 58.100 -0.010 0.000 1.521 94 Y CB 0.153 38.662 38.460 0.083 0.000 1.233 94 Y HN -0.067 nan 8.280 nan 0.000 0.539 95 N N 8.582 127.089 118.700 -0.322 0.000 3.083 95 N HA 0.024 4.764 4.740 0.001 0.000 0.260 95 N C -0.202 174.916 175.510 -0.652 0.000 1.163 95 N CA -0.595 52.146 53.050 -0.515 0.000 1.060 95 N CB -0.297 38.004 38.487 -0.309 0.000 1.345 95 N HN 0.815 nan 8.380 nan 0.000 0.515 96 W N 3.117 123.865 121.300 -0.920 0.000 2.888 96 W HA 0.147 4.808 4.660 0.001 0.000 0.412 96 W C 0.841 177.162 176.519 -0.329 0.000 0.916 96 W CA -0.621 56.334 57.345 -0.651 0.000 2.070 96 W CB -0.904 28.189 29.460 -0.612 0.000 0.838 96 W HN 0.494 nan 8.180 nan 0.000 0.717 97 E N 3.261 123.249 120.200 -0.353 0.000 2.520 97 E HA -0.385 3.966 4.350 0.001 0.000 0.248 97 E C 1.196 177.623 176.600 -0.288 0.000 0.958 97 E CA 3.269 59.504 56.400 -0.276 0.000 1.105 97 E CB -0.453 29.094 29.700 -0.255 0.000 1.086 97 E HN 0.421 nan 8.360 nan 0.000 0.523 98 N N -0.235 118.283 118.700 -0.304 0.000 2.238 98 N HA 0.099 4.840 4.740 0.001 0.000 0.235 98 N C 0.222 175.504 175.510 -0.381 0.000 1.209 98 N CA 0.431 53.237 53.050 -0.406 0.000 0.879 98 N CB 0.185 38.459 38.487 -0.355 0.000 1.136 98 N HN 0.498 nan 8.380 nan 0.000 0.517 99 L N -0.884 120.214 121.223 -0.208 0.000 4.089 99 L HA -0.238 4.103 4.340 0.001 0.000 0.408 99 L C -0.503 176.438 176.870 0.119 0.000 1.184 99 L CA 0.596 55.457 54.840 0.035 0.000 0.947 99 L CB -2.071 40.031 42.059 0.071 0.000 2.066 99 L HN 0.204 nan 8.230 nan 0.000 0.851 100 D N 1.673 122.074 120.400 0.003 0.000 2.488 100 D HA 0.161 4.801 4.640 0.001 0.000 0.238 100 D C 0.934 177.266 176.300 0.053 0.000 1.138 100 D CA 0.583 54.596 54.000 0.021 0.000 0.873 100 D CB 0.407 41.174 40.800 -0.056 0.000 1.183 100 D HN 0.213 nan 8.370 nan 0.000 0.458 101 R N 1.700 122.207 120.500 0.012 0.000 3.261 101 R HA -0.203 4.138 4.340 0.001 0.000 0.257 101 R C -0.845 175.469 176.300 0.023 0.000 1.014 101 R CA 0.441 56.478 56.100 -0.105 0.000 0.681 101 R CB -1.642 28.405 30.300 -0.420 0.000 1.155 101 R HN 0.448 nan 8.270 nan 0.000 0.424 102 D N 1.436 121.904 120.400 0.114 0.000 2.508 102 D HA 0.374 5.015 4.640 0.001 0.000 0.224 102 D C -0.220 176.069 176.300 -0.017 0.000 1.171 102 D CA 0.125 54.176 54.000 0.085 0.000 1.006 102 D CB 0.184 41.137 40.800 0.256 0.000 1.073 102 D HN 0.385 nan 8.370 nan 0.000 0.513 103 I N 1.209 121.704 120.570 -0.124 0.000 2.775 103 I HA 0.651 4.821 4.170 0.001 0.000 0.295 103 I C -1.877 174.204 176.117 -0.059 0.000 1.287 103 I CA -0.559 60.724 61.300 -0.028 0.000 1.029 103 I CB 1.735 39.769 38.000 0.056 0.000 1.282 103 I HN 0.298 nan 8.210 nan 0.000 0.426 104 A N 6.974 129.881 122.820 0.146 0.000 2.574 104 A HA 0.812 5.132 4.320 0.001 0.000 0.297 104 A C -2.143 175.713 177.584 0.453 0.000 1.062 104 A CA -0.491 51.726 52.037 0.299 0.000 0.686 104 A CB 1.705 20.778 19.000 0.122 0.000 1.285 104 A HN 0.613 nan 8.150 nan 0.000 0.403 105 L N 1.362 122.945 121.223 0.600 0.000 2.342 105 L HA 0.704 5.045 4.340 0.001 0.000 0.271 105 L C -0.419 176.779 176.870 0.546 0.000 1.008 105 L CA -0.348 54.812 54.840 0.533 0.000 0.818 105 L CB 2.018 44.345 42.059 0.447 0.000 1.296 105 L HN 0.757 nan 8.230 nan 0.000 0.427 106 M N 3.264 123.137 119.600 0.455 0.000 2.197 106 M HA 0.390 4.871 4.480 0.001 0.000 0.301 106 M C -0.748 175.618 176.300 0.109 0.000 0.987 106 M CA -0.492 54.966 55.300 0.264 0.000 0.921 106 M CB 2.209 34.900 32.600 0.152 0.000 1.569 106 M HN 0.367 nan 8.290 nan 0.000 0.431 107 K N 3.755 124.059 120.400 -0.160 0.000 2.205 107 K HA 0.593 4.914 4.320 0.001 0.000 0.279 107 K C -1.172 175.228 176.600 -0.334 0.000 1.027 107 K CA -0.414 55.460 56.287 -0.687 0.000 0.932 107 K CB 0.940 32.907 32.500 -0.889 0.000 1.032 107 K HN 0.697 nan 8.250 nan 0.000 0.466 108 L N 4.405 125.438 121.223 -0.318 0.000 2.399 108 L HA 0.221 4.562 4.340 0.001 0.000 0.266 108 L C 1.442 178.225 176.870 -0.145 0.000 1.114 108 L CA -0.460 54.287 54.840 -0.156 0.000 0.804 108 L CB 1.032 43.034 42.059 -0.094 0.000 1.146 108 L HN 0.717 nan 8.230 nan 0.000 0.451 109 K N 0.819 121.167 120.400 -0.088 0.000 2.097 109 K HA -0.058 4.263 4.320 0.001 0.000 0.206 109 K C 0.038 176.600 176.600 -0.064 0.000 1.049 109 K CA 1.437 57.682 56.287 -0.070 0.000 0.933 109 K CB 0.106 32.579 32.500 -0.046 0.000 0.717 109 K HN 0.468 nan 8.250 nan 0.000 0.442 110 K N 0.230 120.597 120.400 -0.056 0.000 2.435 110 K HA 0.300 4.620 4.320 0.001 0.000 0.251 110 K C -2.773 173.798 176.600 -0.049 0.000 0.954 110 K CA -2.251 54.008 56.287 -0.047 0.000 0.820 110 K CB 2.033 34.515 32.500 -0.031 0.000 1.292 110 K HN -0.174 nan 8.250 nan 0.000 0.436 111 P HA -0.008 nan 4.420 nan 0.000 0.271 111 P C -0.483 176.786 177.300 -0.052 0.000 1.216 111 P CA -0.320 62.745 63.100 -0.059 0.000 0.776 111 P CB 0.858 32.507 31.700 -0.085 0.000 0.881 112 V N 2.925 122.827 119.914 -0.021 0.000 2.546 112 V HA 0.474 4.594 4.120 0.001 0.000 0.284 112 V C 0.145 176.198 176.094 -0.068 0.000 1.050 112 V CA -0.580 61.731 62.300 0.019 0.000 0.981 112 V CB 0.806 32.701 31.823 0.120 0.000 0.990 112 V HN 0.760 nan 8.190 nan 0.000 0.474 113 A N 6.812 129.610 122.820 -0.036 0.000 2.366 113 A HA 0.625 4.946 4.320 0.001 0.000 0.272 113 A C -0.411 177.230 177.584 0.094 0.000 1.135 113 A CA -0.338 51.647 52.037 -0.086 0.000 0.804 113 A CB -0.084 18.897 19.000 -0.032 0.000 1.064 113 A HN 0.679 nan 8.150 nan 0.000 0.499 114 F N 1.731 121.705 119.950 0.042 0.000 2.410 114 F HA 0.504 5.032 4.527 0.001 0.000 0.334 114 F C 1.285 177.124 175.800 0.065 0.000 1.134 114 F CA -0.097 57.938 58.000 0.059 0.000 1.227 114 F CB 0.812 39.845 39.000 0.056 0.000 1.194 114 F HN 0.753 nan 8.300 nan 0.000 0.571 115 S N -0.424 115.440 115.700 0.274 0.000 2.843 115 S HA 0.338 4.809 4.470 0.001 0.000 0.301 115 S C 0.093 174.680 174.600 -0.023 0.000 1.206 115 S CA -0.756 57.517 58.200 0.123 0.000 0.875 115 S CB 1.237 64.530 63.200 0.155 0.000 1.248 115 S HN 0.332 nan 8.310 nan 0.000 0.555 116 D N 0.034 120.273 120.400 -0.268 0.000 2.218 116 D HA 0.045 4.686 4.640 0.001 0.000 0.204 116 D C 0.835 176.744 176.300 -0.652 0.000 0.976 116 D CA 1.522 55.178 54.000 -0.572 0.000 0.853 116 D CB -0.285 39.945 40.800 -0.950 0.000 0.939 116 D HN 0.619 nan 8.370 nan 0.000 0.481 117 Y N -0.775 119.508 120.300 -0.028 0.000 2.444 117 Y HA 0.352 4.903 4.550 0.001 0.000 0.249 117 Y C 0.700 176.575 175.900 -0.042 0.000 1.134 117 Y CA -0.187 57.878 58.100 -0.057 0.000 1.261 117 Y CB 0.939 39.376 38.460 -0.038 0.000 1.143 117 Y HN -0.210 nan 8.280 nan 0.000 0.523 118 I N 0.509 121.141 120.570 0.104 0.000 2.468 118 I HA 0.327 4.497 4.170 0.001 0.000 0.284 118 I C -1.345 174.813 176.117 0.069 0.000 1.038 118 I CA -0.502 60.870 61.300 0.121 0.000 1.083 118 I CB 1.521 39.651 38.000 0.216 0.000 1.223 118 I HN 0.067 nan 8.210 nan 0.000 0.443 119 H N 7.156 126.132 119.070 -0.157 0.000 3.129 119 H HA 0.378 4.935 4.556 0.001 0.000 0.342 119 H C -2.927 172.336 175.328 -0.107 0.000 1.092 119 H CA -0.928 54.915 56.048 -0.342 0.000 1.310 119 H CB 2.969 32.613 29.762 -0.196 0.000 1.932 119 H HN 0.210 nan 8.280 nan 0.000 0.507 120 P HA 0.087 nan 4.420 nan 0.000 0.274 120 P C -0.600 176.773 177.300 0.122 0.000 1.237 120 P CA -0.318 62.731 63.100 -0.086 0.000 0.793 120 P CB 1.450 33.018 31.700 -0.220 0.000 0.977 121 V N 2.167 122.055 119.914 -0.045 0.000 2.837 121 V HA 0.249 4.370 4.120 0.001 0.000 0.310 121 V C -0.095 175.813 176.094 -0.311 0.000 1.059 121 V CA -0.499 61.487 62.300 -0.523 0.000 1.004 121 V CB 1.254 32.450 31.823 -1.045 0.000 1.045 121 V HN 0.682 nan 8.190 nan 0.000 0.465 122 C N 5.487 124.543 119.300 -0.407 0.000 2.534 122 C HA 0.472 4.933 4.460 0.001 0.000 0.385 122 C C 0.189 175.108 174.990 -0.119 0.000 1.264 122 C CA -0.810 58.009 59.018 -0.333 0.000 2.342 122 C CB -0.132 27.130 27.740 -0.796 0.000 2.564 122 C HN 0.703 nan 8.230 nan 0.000 0.603 123 L N 4.383 125.639 121.223 0.055 0.000 2.309 123 L HA 0.432 4.773 4.340 0.001 0.000 0.282 123 L C -1.906 175.173 176.870 0.348 0.000 1.036 123 L CA -1.398 53.555 54.840 0.189 0.000 0.806 123 L CB 1.245 43.388 42.059 0.141 0.000 1.220 123 L HN 0.452 nan 8.230 nan 0.000 0.429 124 P HA 0.133 nan 4.420 nan 0.000 0.274 124 P C -1.502 175.904 177.300 0.178 0.000 1.231 124 P CA -0.419 62.796 63.100 0.192 0.000 0.790 124 P CB 0.922 32.660 31.700 0.064 0.000 0.951 125 D N 0.334 120.721 120.400 -0.021 0.000 2.487 125 D HA 0.204 4.844 4.640 0.001 0.000 0.262 125 D C 1.328 177.304 176.300 -0.540 0.000 1.130 125 D CA -0.917 53.057 54.000 -0.043 0.000 1.038 125 D CB 0.646 41.441 40.800 -0.008 0.000 1.142 125 D HN 0.260 nan 8.370 nan 0.000 0.575 126 R N -0.364 119.757 120.500 -0.631 0.000 2.113 126 R HA -0.257 4.084 4.340 0.001 0.000 0.244 126 R C 1.392 177.344 176.300 -0.580 0.000 1.142 126 R CA 2.072 57.622 56.100 -0.917 0.000 0.953 126 R CB -0.076 30.087 30.300 -0.229 0.000 0.860 126 R HN 0.497 nan 8.270 nan 0.000 0.438 127 E N -0.319 119.672 120.200 -0.348 0.000 2.072 127 E HA -0.031 4.319 4.350 0.001 0.000 0.190 127 E C 0.360 176.780 176.600 -0.300 0.000 0.982 127 E CA 1.155 57.400 56.400 -0.258 0.000 0.803 127 E CB -0.104 29.491 29.700 -0.174 0.000 0.755 127 E HN 0.180 nan 8.360 nan 0.000 0.453 128 T N 1.767 116.101 114.554 -0.366 0.000 2.793 128 T HA 0.155 4.505 4.350 0.001 0.000 0.289 128 T C 0.868 175.342 174.700 -0.377 0.000 0.956 128 T CA 0.479 62.319 62.100 -0.434 0.000 1.177 128 T CB 0.121 68.580 68.868 -0.681 0.000 0.897 128 T HN 0.226 nan 8.240 nan 0.000 0.533 129 L N 1.416 122.539 121.223 -0.166 0.000 2.208 129 L HA -0.145 4.196 4.340 0.001 0.000 0.478 129 L C 0.703 177.451 176.870 -0.204 0.000 0.724 129 L CA 0.451 55.251 54.840 -0.067 0.000 2.975 129 L CB -1.010 41.009 42.059 -0.067 0.000 0.837 129 L HN 0.520 nan 8.230 nan 0.000 0.703 130 L N 2.561 123.598 121.223 -0.309 0.000 2.437 130 L HA 0.187 4.528 4.340 0.001 0.000 0.243 130 L C 0.334 176.958 176.870 -0.409 0.000 1.346 130 L CA 0.578 55.181 54.840 -0.395 0.000 1.233 130 L CB -0.012 41.797 42.059 -0.416 0.000 1.436 130 L HN 0.212 nan 8.230 nan 0.000 0.416 131 Q N 0.999 120.488 119.800 -0.517 0.000 2.375 131 Q HA 0.569 4.910 4.340 0.001 0.000 0.271 131 Q C -0.195 175.588 176.000 -0.362 0.000 1.074 131 Q CA -0.867 54.611 55.803 -0.542 0.000 0.808 131 Q CB 2.729 30.894 28.738 -0.955 0.000 1.327 131 Q HN 0.469 nan 8.270 nan 0.000 0.441 132 A N 0.935 123.620 122.820 -0.225 0.000 2.567 132 A HA 0.373 4.694 4.320 0.001 0.000 0.240 132 A C 1.206 178.776 177.584 -0.024 0.000 1.053 132 A CA 1.336 53.303 52.037 -0.117 0.000 0.755 132 A CB -0.666 18.275 19.000 -0.098 0.000 0.978 132 A HN 1.058 nan 8.150 nan 0.000 0.507 133 G N 1.367 110.187 108.800 0.034 0.000 2.345 133 G HA2 -0.248 3.713 3.960 0.001 0.000 0.218 133 G HA3 -0.248 3.713 3.960 0.001 0.000 0.218 133 G C 0.299 175.317 174.900 0.197 0.000 1.058 133 G CA 0.206 45.374 45.100 0.114 0.000 0.632 133 G HN 0.824 nan 8.290 nan 0.000 0.508 134 Y N 2.424 122.690 120.300 -0.057 0.000 2.620 134 Y HA 0.370 4.921 4.550 0.001 0.000 0.330 134 Y C 1.202 177.083 175.900 -0.032 0.000 1.186 134 Y CA 0.011 58.079 58.100 -0.055 0.000 1.467 134 Y CB 0.520 38.932 38.460 -0.080 0.000 1.262 134 Y HN 0.046 nan 8.280 nan 0.000 0.550 135 K N 2.427 122.855 120.400 0.046 0.000 2.143 135 K HA 0.463 4.784 4.320 0.001 0.000 0.272 135 K C 0.226 176.800 176.600 -0.045 0.000 1.001 135 K CA -0.476 55.817 56.287 0.010 0.000 0.915 135 K CB 1.434 33.920 32.500 -0.023 0.000 1.047 135 K HN 0.795 nan 8.250 nan 0.000 0.458 136 G N 1.197 109.886 108.800 -0.185 0.000 2.932 136 G HA2 0.547 4.508 3.960 0.001 0.000 0.283 136 G HA3 0.547 4.508 3.960 0.001 0.000 0.283 136 G C -1.331 173.170 174.900 -0.665 0.000 1.336 136 G CA -0.613 44.054 45.100 -0.721 0.000 1.056 136 G HN 0.534 nan 8.290 nan 0.000 0.522 137 R N -0.723 119.368 120.500 -0.682 0.000 2.575 137 R HA 0.597 4.938 4.340 0.001 0.000 0.293 137 R C -1.809 174.334 176.300 -0.263 0.000 0.983 137 R CA -0.443 55.478 56.100 -0.298 0.000 0.887 137 R CB 2.189 32.458 30.300 -0.051 0.000 1.184 137 R HN 0.344 nan 8.270 nan 0.000 0.445 138 V N 3.325 123.179 119.914 -0.101 0.000 2.495 138 V HA 0.516 4.636 4.120 0.001 0.000 0.298 138 V C -0.202 175.899 176.094 0.012 0.000 1.031 138 V CA -0.626 61.699 62.300 0.043 0.000 0.871 138 V CB 1.867 33.811 31.823 0.202 0.000 0.988 138 V HN 0.987 nan 8.190 nan 0.000 0.432 139 T N 0.696 115.251 114.554 0.001 0.000 2.907 139 T HA 0.974 5.325 4.350 0.001 0.000 0.292 139 T C -0.122 174.500 174.700 -0.129 0.000 1.043 139 T CA -0.394 61.642 62.100 -0.106 0.000 1.003 139 T CB 2.188 70.952 68.868 -0.173 0.000 1.084 139 T HN 1.416 nan 8.240 nan 0.000 0.483 140 G N -0.340 108.294 108.800 -0.276 0.000 2.338 140 G HA2 0.392 4.353 3.960 0.001 0.000 0.295 140 G HA3 0.392 4.353 3.960 0.001 0.000 0.295 140 G C -1.261 173.465 174.900 -0.290 0.000 1.461 140 G CA -0.878 44.074 45.100 -0.246 0.000 0.817 140 G HN 0.680 nan 8.290 nan 0.000 0.556 141 W N 1.200 122.524 121.300 0.040 0.000 3.067 141 W HA 0.385 5.045 4.660 0.001 0.000 0.417 141 W C 1.080 177.623 176.519 0.040 0.000 1.029 141 W CA -0.186 57.174 57.345 0.025 0.000 1.992 141 W CB 0.884 30.357 29.460 0.022 0.000 1.122 141 W HN 0.821 nan 8.180 nan 0.000 0.681 142 G N 1.483 110.413 108.800 0.217 0.000 2.611 142 G HA2 -0.013 3.948 3.960 0.001 0.000 0.273 142 G HA3 -0.013 3.948 3.960 0.001 0.000 0.273 142 G C 0.286 175.261 174.900 0.124 0.000 1.305 142 G CA -0.471 44.727 45.100 0.163 0.000 1.010 142 G HN -0.077 nan 8.290 nan 0.000 0.509 143 N N -0.527 118.235 118.700 0.102 0.000 2.407 143 N HA -0.014 4.727 4.740 0.001 0.000 0.250 143 N C 1.434 176.986 175.510 0.069 0.000 1.236 143 N CA -0.091 53.008 53.050 0.081 0.000 0.879 143 N CB 1.034 39.563 38.487 0.070 0.000 1.088 143 N HN 0.339 nan 8.380 nan 0.000 0.450 144 L N 0.525 121.783 121.223 0.059 0.000 2.395 144 L HA 0.034 4.375 4.340 0.001 0.000 0.218 144 L C 0.589 177.486 176.870 0.044 0.000 1.130 144 L CA 1.065 55.934 54.840 0.048 0.000 0.826 144 L CB -0.087 41.997 42.059 0.042 0.000 0.941 144 L HN 0.372 nan 8.230 nan 0.000 0.451 145 K N -1.046 119.381 120.400 0.045 0.000 2.532 145 K HA 0.131 4.451 4.320 0.001 0.000 0.265 145 K C 0.225 176.850 176.600 0.042 0.000 0.948 145 K CA -0.501 55.810 56.287 0.040 0.000 0.842 145 K CB 2.554 35.074 32.500 0.033 0.000 1.392 145 K HN -0.236 nan 8.250 nan 0.000 0.436 146 E N 0.936 121.159 120.200 0.039 0.000 2.085 146 E HA -0.162 4.189 4.350 0.001 0.000 0.194 146 E C 0.558 177.180 176.600 0.035 0.000 0.994 146 E CA 1.877 58.301 56.400 0.039 0.000 0.801 146 E CB 0.257 29.978 29.700 0.036 0.000 0.743 146 E HN 0.772 nan 8.360 nan 0.000 0.453 151 Q N 1.334 121.166 119.800 0.055 0.000 2.345 151 Q HA 0.552 4.892 4.340 0.001 0.000 0.268 151 Q C -2.664 173.381 176.000 0.075 0.000 1.054 151 Q CA -1.852 53.995 55.803 0.073 0.000 0.835 151 Q CB 2.933 31.716 28.738 0.074 0.000 1.339 151 Q HN 0.256 nan 8.270 nan 0.000 0.447 152 P HA 0.053 nan 4.420 nan 0.000 0.281 152 P C 0.057 177.418 177.300 0.101 0.000 1.249 152 P CA -0.253 62.901 63.100 0.089 0.000 0.810 152 P CB 1.682 33.436 31.700 0.090 0.000 1.008 153 S N 1.326 117.063 115.700 0.062 0.000 2.387 153 S HA 0.020 4.490 4.470 0.001 0.000 0.226 153 S C 0.828 175.460 174.600 0.054 0.000 1.026 153 S CA 1.065 59.295 58.200 0.049 0.000 0.972 153 S CB -0.497 62.721 63.200 0.029 0.000 0.814 153 S HN 0.471 nan 8.310 nan 0.000 0.477 154 V N -1.065 118.862 119.914 0.020 0.000 3.130 154 V HA 0.672 4.792 4.120 0.001 0.000 0.310 154 V C -0.381 175.631 176.094 -0.136 0.000 1.158 154 V CA -1.512 60.728 62.300 -0.100 0.000 1.029 154 V CB 1.168 32.712 31.823 -0.465 0.000 1.057 154 V HN 0.230 nan 8.190 nan 0.000 0.436 155 L N 2.931 123.956 121.223 -0.330 0.000 2.678 155 L HA 0.186 4.527 4.340 0.001 0.000 0.285 155 L C 0.271 176.900 176.870 -0.401 0.000 1.233 155 L CA 1.355 55.761 54.840 -0.722 0.000 0.920 155 L CB -0.187 41.452 42.059 -0.700 0.000 1.176 155 L HN 0.851 nan 8.230 nan 0.000 0.495 156 Q N 3.821 123.401 119.800 -0.365 0.000 2.257 156 Q HA 0.603 4.944 4.340 0.001 0.000 0.262 156 Q C -1.023 174.878 176.000 -0.166 0.000 0.997 156 Q CA -0.569 55.124 55.803 -0.183 0.000 0.873 156 Q CB 2.332 31.008 28.738 -0.103 0.000 1.312 156 Q HN 0.559 nan 8.270 nan 0.000 0.450 157 V N 1.115 120.972 119.914 -0.094 0.000 2.789 157 V HA 0.750 4.870 4.120 0.001 0.000 0.311 157 V C -1.500 174.583 176.094 -0.019 0.000 1.073 157 V CA -0.660 61.597 62.300 -0.071 0.000 0.921 157 V CB 2.256 34.031 31.823 -0.081 0.000 1.009 157 V HN 0.527 nan 8.190 nan 0.000 0.426 158 V N 6.175 126.089 119.914 0.000 0.000 2.851 158 V HA 0.648 4.768 4.120 0.001 0.000 0.307 158 V C -1.187 174.924 176.094 0.028 0.000 1.129 158 V CA -0.705 61.619 62.300 0.040 0.000 0.932 158 V CB 2.663 34.532 31.823 0.076 0.000 1.024 158 V HN 0.990 nan 8.190 nan 0.000 0.426 159 N N 6.022 124.753 118.700 0.051 0.000 2.421 159 N HA 0.722 5.463 4.740 0.001 0.000 0.285 159 N C -1.168 174.365 175.510 0.038 0.000 1.027 159 N CA -0.174 52.888 53.050 0.020 0.000 0.918 159 N CB 1.909 40.425 38.487 0.048 0.000 1.152 159 N HN 0.570 nan 8.380 nan 0.000 0.485 160 L N 2.325 123.523 121.223 -0.042 0.000 2.422 160 L HA 0.549 4.890 4.340 0.001 0.000 0.264 160 L C -2.471 174.340 176.870 -0.097 0.000 0.984 160 L CA -1.910 52.855 54.840 -0.125 0.000 0.819 160 L CB 3.165 45.234 42.059 0.018 0.000 1.330 160 L HN 0.267 nan 8.230 nan 0.000 0.410 161 P HA 0.282 nan 4.420 nan 0.000 0.284 161 P C -0.517 176.767 177.300 -0.026 0.000 1.253 161 P CA -0.295 62.743 63.100 -0.103 0.000 0.800 161 P CB 1.126 32.725 31.700 -0.168 0.000 0.961 162 I N 2.084 122.672 120.570 0.029 0.000 2.648 162 I HA 0.055 4.226 4.170 0.001 0.000 0.284 162 I C 0.580 176.637 176.117 -0.100 0.000 1.153 162 I CA -0.114 61.160 61.300 -0.044 0.000 1.426 162 I CB 0.536 38.465 38.000 -0.119 0.000 1.381 162 I HN 0.041 nan 8.210 nan 0.000 0.571 163 V N 5.813 125.628 119.914 -0.165 0.000 2.532 163 V HA 0.162 4.283 4.120 0.001 0.000 0.295 163 V C -0.017 175.956 176.094 -0.202 0.000 1.041 163 V CA -0.862 61.290 62.300 -0.248 0.000 0.926 163 V CB 1.615 33.116 31.823 -0.537 0.000 0.992 163 V HN 0.641 nan 8.190 nan 0.000 0.457 164 E N 3.086 123.188 120.200 -0.163 0.000 2.502 164 E HA 0.018 4.369 4.350 0.001 0.000 0.261 164 E C 1.189 177.725 176.600 -0.107 0.000 0.974 164 E CA 0.282 56.615 56.400 -0.112 0.000 0.936 164 E CB 0.227 29.878 29.700 -0.080 0.000 0.926 164 E HN 0.406 nan 8.360 nan 0.000 0.459 165 R N 3.722 124.187 120.500 -0.058 0.000 2.103 165 R HA -0.152 4.188 4.340 0.001 0.000 0.242 165 R C -0.793 175.508 176.300 0.002 0.000 1.142 165 R CA 1.519 57.611 56.100 -0.014 0.000 0.960 165 R CB -1.283 29.029 30.300 0.020 0.000 0.858 165 R HN 0.475 nan 8.270 nan 0.000 0.439 166 P HA -0.095 nan 4.420 nan 0.000 0.217 166 P C 1.444 178.751 177.300 0.011 0.000 1.150 166 P CA 0.972 64.080 63.100 0.013 0.000 0.832 166 P CB 0.048 31.752 31.700 0.007 0.000 0.787 167 V N -0.666 119.228 119.914 -0.033 0.000 2.343 167 V HA -0.277 3.844 4.120 0.001 0.000 0.247 167 V C 2.500 178.557 176.094 -0.062 0.000 1.051 167 V CA 1.912 64.180 62.300 -0.053 0.000 1.036 167 V CB -1.492 30.256 31.823 -0.126 0.000 0.654 167 V HN 0.212 nan 8.190 nan 0.000 0.451 168 c N -0.010 118.520 118.600 -0.117 0.000 2.413 168 c HA -0.179 4.392 4.570 0.001 0.000 0.276 168 c C 2.763 177.000 174.090 0.245 0.000 1.236 168 c CA 1.082 57.407 56.329 -0.008 0.000 1.735 168 c CB -1.026 41.454 42.510 -0.050 0.000 2.031 168 c HN 0.542 nan 8.230 nan 0.000 0.474 169 K N 0.620 121.124 120.400 0.174 0.000 2.057 169 K HA -0.147 4.174 4.320 0.001 0.000 0.207 169 K C 1.303 177.994 176.600 0.151 0.000 1.049 169 K CA 1.581 57.970 56.287 0.170 0.000 0.931 169 K CB -0.354 32.213 32.500 0.112 0.000 0.714 169 K HN 0.444 nan 8.250 nan 0.000 0.440 170 D N 0.207 120.681 120.400 0.124 0.000 2.371 170 D HA -0.067 4.573 4.640 0.001 0.000 0.221 170 D C 1.592 177.984 176.300 0.154 0.000 0.986 170 D CA 0.768 54.838 54.000 0.116 0.000 0.899 170 D CB 0.084 40.938 40.800 0.091 0.000 0.902 170 D HN 0.195 nan 8.370 nan 0.000 0.530 171 S N -1.809 114.024 115.700 0.221 0.000 2.548 171 S HA 0.081 4.551 4.470 0.001 0.000 0.215 171 S C 0.901 175.643 174.600 0.236 0.000 0.976 171 S CA -0.144 58.220 58.200 0.272 0.000 0.908 171 S CB 0.582 64.058 63.200 0.459 0.000 0.781 171 S HN 0.067 nan 8.310 nan 0.000 0.519 172 T N 0.068 114.748 114.554 0.210 0.000 2.843 172 T HA 0.484 4.835 4.350 0.001 0.000 0.302 172 T C -0.129 174.634 174.700 0.104 0.000 1.232 172 T CA -0.810 61.392 62.100 0.171 0.000 1.009 172 T CB 1.584 70.587 68.868 0.224 0.000 1.254 172 T HN 0.143 nan 8.240 nan 0.000 0.504 173 R N 1.146 121.682 120.500 0.060 0.000 2.280 173 R HA 0.281 4.622 4.340 0.001 0.000 0.195 173 R C 0.652 176.939 176.300 -0.022 0.000 0.935 173 R CA -0.036 56.075 56.100 0.017 0.000 1.033 173 R CB 0.089 30.388 30.300 -0.000 0.000 0.964 173 R HN 0.437 nan 8.270 nan 0.000 0.489 174 I N 2.246 122.789 120.570 -0.045 0.000 2.648 174 I HA -0.008 4.163 4.170 0.001 0.000 0.284 174 I C 0.862 176.929 176.117 -0.083 0.000 1.153 174 I CA -0.094 61.117 61.300 -0.149 0.000 1.426 174 I CB 0.316 38.089 38.000 -0.379 0.000 1.381 174 I HN 0.066 nan 8.210 nan 0.000 0.571 175 R N 5.995 126.432 120.500 -0.106 0.000 2.404 175 R HA 0.171 4.512 4.340 0.001 0.000 0.315 175 R C -0.595 175.695 176.300 -0.018 0.000 1.032 175 R CA -0.520 55.550 56.100 -0.052 0.000 0.992 175 R CB 0.264 30.524 30.300 -0.067 0.000 0.959 175 R HN 0.343 nan 8.270 nan 0.000 0.428 176 I N 4.217 124.822 120.570 0.058 0.000 2.519 176 I HA 0.113 4.283 4.170 0.001 0.000 0.287 176 I C 1.060 177.242 176.117 0.108 0.000 1.047 176 I CA 0.042 61.425 61.300 0.139 0.000 1.381 176 I CB 1.130 39.264 38.000 0.224 0.000 1.417 176 I HN 0.704 nan 8.210 nan 0.000 0.540 177 T N 0.324 114.953 114.554 0.125 0.000 2.940 177 T HA 0.366 4.717 4.350 0.001 0.000 0.288 177 T C 0.571 175.333 174.700 0.104 0.000 1.045 177 T CA -0.668 61.481 62.100 0.081 0.000 1.018 177 T CB 1.665 70.559 68.868 0.043 0.000 1.151 177 T HN 0.417 nan 8.240 nan 0.000 0.529 178 D N 0.571 121.006 120.400 0.057 0.000 2.351 178 D HA -0.045 4.596 4.640 0.001 0.000 0.216 178 D C 1.075 177.390 176.300 0.026 0.000 0.968 178 D CA 0.738 54.762 54.000 0.040 0.000 0.899 178 D CB -0.134 40.659 40.800 -0.011 0.000 0.907 178 D HN 0.485 nan 8.370 nan 0.000 0.514 179 N N -0.135 118.595 118.700 0.050 0.000 2.314 179 N HA 0.078 4.819 4.740 0.001 0.000 0.200 179 N C 0.190 175.829 175.510 0.215 0.000 1.135 179 N CA 0.226 53.321 53.050 0.076 0.000 0.835 179 N CB 0.502 38.999 38.487 0.018 0.000 0.989 179 N HN 0.288 nan 8.380 nan 0.000 0.478 180 M N 0.104 119.859 119.600 0.259 0.000 2.619 180 M HA 0.492 4.973 4.480 0.001 0.000 0.297 180 M C -1.164 175.331 176.300 0.325 0.000 1.229 180 M CA -1.064 54.395 55.300 0.265 0.000 0.860 180 M CB 2.528 35.326 32.600 0.330 0.000 1.741 180 M HN -0.062 nan 8.290 nan 0.000 0.462 181 F N -0.144 119.875 119.950 0.115 0.000 2.643 181 F HA 0.902 5.429 4.527 0.001 0.000 0.314 181 F C -0.947 174.711 175.800 -0.237 0.000 1.096 181 F CA -1.416 56.550 58.000 -0.057 0.000 0.953 181 F CB 0.845 39.757 39.000 -0.146 0.000 1.345 181 F HN 0.850 nan 8.300 nan 0.000 0.468 182 c N 1.615 120.035 118.600 -0.300 0.000 2.719 182 c HA 1.034 5.604 4.570 0.001 0.000 0.327 182 c C -0.532 173.414 174.090 -0.240 0.000 1.238 182 c CA -0.104 55.833 56.329 -0.654 0.000 1.727 182 c CB 0.845 42.490 42.510 -1.442 0.000 2.256 182 c HN 1.594 nan 8.230 nan 0.000 0.489 183 A N 1.102 123.852 122.820 -0.116 0.000 2.488 183 A HA 0.720 5.041 4.320 0.001 0.000 0.298 183 A C -1.476 176.202 177.584 0.157 0.000 1.044 183 A CA -0.474 51.571 52.037 0.013 0.000 0.693 183 A CB 0.593 19.617 19.000 0.039 0.000 1.272 183 A HN 0.916 nan 8.150 nan 0.000 0.402 184 Y N 1.302 121.723 120.300 0.202 0.000 2.301 184 Y HA 0.234 4.785 4.550 0.001 0.000 0.328 184 Y C 1.582 177.588 175.900 0.177 0.000 1.242 184 Y CA 0.075 58.277 58.100 0.170 0.000 1.323 184 Y CB 1.219 39.733 38.460 0.090 0.000 1.266 184 Y HN 0.755 nan 8.280 nan 0.000 0.527 185 K N 1.284 121.905 120.400 0.369 0.000 2.366 185 K HA -0.032 4.289 4.320 0.001 0.000 0.198 185 K C -0.039 176.648 176.600 0.145 0.000 1.044 185 K CA 0.360 56.801 56.287 0.257 0.000 0.973 185 K CB -0.078 32.562 32.500 0.234 0.000 0.767 185 K HN 0.606 nan 8.250 nan 0.000 0.475 186 K N 1.138 121.336 120.400 -0.336 0.000 5.365 186 K HA -0.265 4.056 4.320 0.001 0.000 0.564 186 K C -0.157 176.212 176.600 -0.385 0.000 2.545 186 K CA 1.107 57.094 56.287 -0.501 0.000 1.976 186 K CB -0.133 31.759 32.500 -1.014 0.000 1.595 186 K HN 0.248 nan 8.250 nan 0.000 0.346 187 R N -0.115 120.309 120.500 -0.127 0.000 3.121 187 R HA 0.810 5.150 4.340 0.001 0.000 0.242 187 R C -0.268 176.167 176.300 0.224 0.000 1.402 187 R CA -0.874 55.285 56.100 0.099 0.000 1.042 187 R CB 1.842 32.169 30.300 0.046 0.000 1.410 187 R HN 0.846 nan 8.270 nan 0.000 0.494 188 G N 0.492 109.403 108.800 0.185 0.000 2.379 188 G HA2 0.287 4.248 3.960 0.001 0.000 0.609 188 G HA3 0.287 4.248 3.960 0.001 0.000 0.609 188 G C -2.013 172.980 174.900 0.155 0.000 1.484 188 G CA -0.554 44.648 45.100 0.170 0.000 0.921 188 G HN 0.586 nan 8.290 nan 0.000 0.658 189 D N -0.792 119.686 120.400 0.129 0.000 2.798 189 D HA 0.723 5.363 4.640 0.001 0.000 0.265 189 D C 0.349 176.722 176.300 0.123 0.000 1.223 189 D CA 0.688 54.767 54.000 0.130 0.000 0.743 189 D CB 1.447 42.301 40.800 0.089 0.000 1.276 189 D HN 1.249 nan 8.370 nan 0.000 0.421 190 A N 0.061 122.963 122.820 0.135 0.000 2.249 190 A HA 0.771 5.091 4.320 0.001 0.000 0.281 190 A C 0.078 177.712 177.584 0.082 0.000 1.127 190 A CA -0.022 52.084 52.037 0.115 0.000 0.833 190 A CB 0.676 19.750 19.000 0.122 0.000 1.140 190 A HN 0.738 nan 8.150 nan 0.000 0.502 191 c N -1.592 117.058 118.600 0.084 0.000 3.272 191 c HA 0.497 5.068 4.570 0.001 0.000 0.363 191 c C -0.258 173.890 174.090 0.096 0.000 1.514 191 c CA -0.537 55.840 56.329 0.080 0.000 1.185 191 c CB 0.571 43.126 42.510 0.073 0.000 1.716 191 c HN 1.045 nan 8.230 nan 0.000 0.440 192 E N 0.237 120.494 120.200 0.094 0.000 2.529 192 E HA 0.336 4.687 4.350 0.001 0.000 0.259 192 E C 1.121 177.793 176.600 0.120 0.000 0.966 192 E CA 1.697 58.160 56.400 0.106 0.000 0.937 192 E CB 0.117 29.869 29.700 0.087 0.000 0.923 192 E HN 1.515 nan 8.360 nan 0.000 0.468 193 G N 4.495 113.379 108.800 0.141 0.000 2.258 193 G HA2 -0.261 3.700 3.960 0.001 0.000 0.233 193 G HA3 -0.261 3.700 3.960 0.001 0.000 0.233 193 G C 0.677 175.686 174.900 0.180 0.000 1.006 193 G CA 0.311 45.505 45.100 0.156 0.000 0.620 193 G HN 0.675 nan 8.290 nan 0.000 0.511 194 D N 1.149 121.645 120.400 0.160 0.000 2.289 194 D HA 0.158 4.798 4.640 0.001 0.000 0.207 194 D C 1.503 177.898 176.300 0.157 0.000 0.966 194 D CA 0.866 54.958 54.000 0.154 0.000 0.868 194 D CB -0.039 40.837 40.800 0.127 0.000 0.943 194 D HN 0.408 nan 8.370 nan 0.000 0.514 195 S N -0.579 115.219 115.700 0.163 0.000 2.558 195 S HA 0.274 4.745 4.470 0.001 0.000 0.291 195 S C 1.607 176.262 174.600 0.092 0.000 1.306 195 S CA 0.783 59.078 58.200 0.159 0.000 1.056 195 S CB 0.955 64.316 63.200 0.268 0.000 0.836 195 S HN 0.473 nan 8.310 nan 0.000 0.504 196 G N 1.787 110.626 108.800 0.065 0.000 2.284 196 G HA2 -0.203 3.758 3.960 0.001 0.000 0.247 196 G HA3 -0.203 3.758 3.960 0.001 0.000 0.247 196 G C 0.462 175.447 174.900 0.141 0.000 1.012 196 G CA 0.026 45.163 45.100 0.061 0.000 0.618 196 G HN 1.159 nan 8.290 nan 0.000 0.521 197 G N 1.036 109.937 108.800 0.168 0.000 2.667 197 G HA2 0.548 4.508 3.960 0.001 0.000 0.250 197 G HA3 0.548 4.508 3.960 0.001 0.000 0.250 197 G C -2.060 172.980 174.900 0.234 0.000 1.212 197 G CA -0.049 45.167 45.100 0.195 0.000 0.874 197 G HN 0.409 nan 8.290 nan 0.000 0.561 198 P HA 0.324 nan 4.420 nan 0.000 0.292 198 P C -1.398 176.083 177.300 0.302 0.000 1.283 198 P CA -0.646 62.612 63.100 0.263 0.000 0.835 198 P CB 1.500 33.330 31.700 0.217 0.000 1.017 199 F N 4.590 124.639 119.950 0.166 0.000 2.361 199 F HA 0.427 4.955 4.527 0.001 0.000 0.364 199 F C -0.430 175.439 175.800 0.116 0.000 1.117 199 F CA -0.662 57.391 58.000 0.088 0.000 1.071 199 F CB 0.827 39.782 39.000 -0.074 0.000 1.188 199 F HN 0.182 nan 8.300 nan 0.000 0.464 200 V N 4.352 124.236 119.914 -0.050 0.000 2.881 200 V HA 0.713 4.834 4.120 0.001 0.000 0.316 200 V C -0.703 175.441 176.094 0.083 0.000 1.070 200 V CA -0.931 61.431 62.300 0.104 0.000 0.976 200 V CB 2.078 34.005 31.823 0.173 0.000 1.038 200 V HN 0.858 nan 8.190 nan 0.000 0.446 201 M N 2.330 122.054 119.600 0.207 0.000 2.433 201 M HA 0.508 4.989 4.480 0.001 0.000 0.290 201 M C -0.935 175.300 176.300 -0.109 0.000 1.173 201 M CA -0.542 54.792 55.300 0.058 0.000 0.905 201 M CB 2.774 35.390 32.600 0.026 0.000 1.692 201 M HN 0.784 nan 8.290 nan 0.000 0.462 202 K N 1.491 121.553 120.400 -0.564 0.000 2.264 202 K HA 0.335 4.656 4.320 0.001 0.000 0.277 202 K C 0.346 176.699 176.600 -0.412 0.000 1.067 202 K CA -0.089 55.645 56.287 -0.921 0.000 0.900 202 K CB 1.375 32.888 32.500 -1.646 0.000 1.124 202 K HN 0.773 nan 8.250 nan 0.000 0.469 203 S N 4.030 119.615 115.700 -0.192 0.000 2.159 203 S HA -0.188 4.282 4.470 0.001 0.000 0.163 203 S C 0.867 175.379 174.600 -0.147 0.000 1.394 203 S CA 1.546 59.681 58.200 -0.108 0.000 2.434 203 S CB -0.247 62.972 63.200 0.033 0.000 0.341 203 S HN 1.023 nan 8.310 nan 0.000 0.348 204 N N 1.222 119.916 118.700 -0.010 0.000 2.231 204 N HA -0.350 4.390 4.740 0.001 0.000 0.232 204 N C -0.024 175.483 175.510 -0.005 0.000 1.357 204 N CA 1.914 54.971 53.050 0.011 0.000 0.795 204 N CB -2.802 35.718 38.487 0.055 0.000 1.266 204 N HN 0.804 nan 8.380 nan 0.000 0.616 205 N N -2.644 116.027 118.700 -0.048 0.000 2.708 205 N HA -0.254 4.486 4.740 0.001 0.000 0.251 205 N C -0.832 174.608 175.510 -0.116 0.000 1.123 205 N CA 1.025 54.014 53.050 -0.101 0.000 0.739 205 N CB -0.675 37.775 38.487 -0.062 0.000 1.113 205 N HN 0.597 nan 8.380 nan 0.000 0.561 206 R N -0.413 120.040 120.500 -0.078 0.000 2.598 206 R HA 0.365 4.706 4.340 0.001 0.000 0.279 206 R C -0.663 175.508 176.300 -0.215 0.000 0.984 206 R CA -0.531 55.499 56.100 -0.117 0.000 0.999 206 R CB 0.777 30.966 30.300 -0.185 0.000 1.114 206 R HN 0.096 nan 8.270 nan 0.000 0.493 207 W N 1.789 122.955 121.300 -0.224 0.000 2.316 207 W HA 0.268 4.928 4.660 0.001 0.000 0.311 207 W C -0.473 175.733 176.519 -0.522 0.000 1.217 207 W CA 0.033 57.220 57.345 -0.263 0.000 1.199 207 W CB 0.499 29.769 29.460 -0.316 0.000 1.202 207 W HN 0.404 nan 8.180 nan 0.000 0.528 208 Y N 1.387 121.673 120.300 -0.022 0.000 2.393 208 Y HA 0.211 4.762 4.550 0.001 0.000 0.341 208 Y C 0.259 176.140 175.900 -0.030 0.000 0.988 208 Y CA -1.274 56.791 58.100 -0.058 0.000 1.078 208 Y CB 1.725 40.162 38.460 -0.039 0.000 1.203 208 Y HN 0.303 nan 8.280 nan 0.000 0.453 209 Q N 3.506 123.354 119.800 0.080 0.000 2.361 209 Q HA 0.171 4.511 4.340 0.001 0.000 0.250 209 Q C 0.066 176.202 176.000 0.226 0.000 1.023 209 Q CA -0.338 55.535 55.803 0.117 0.000 0.915 209 Q CB 0.581 29.353 28.738 0.056 0.000 1.238 209 Q HN 0.764 nan 8.270 nan 0.000 0.451 210 M N 1.933 121.707 119.600 0.292 0.000 2.486 210 M HA 0.263 4.743 4.480 0.001 0.000 0.264 210 M C 0.741 177.266 176.300 0.374 0.000 1.125 210 M CA 0.539 55.989 55.300 0.250 0.000 1.144 210 M CB 0.050 32.737 32.600 0.146 0.000 1.353 210 M HN 0.555 nan 8.290 nan 0.000 0.466 211 G N 0.188 109.283 108.800 0.493 0.000 2.694 211 G HA2 0.735 4.696 3.960 0.001 0.000 0.290 211 G HA3 0.735 4.696 3.960 0.001 0.000 0.290 211 G C -1.423 173.698 174.900 0.369 0.000 1.386 211 G CA -0.585 44.776 45.100 0.434 0.000 0.872 211 G HN 0.127 nan 8.290 nan 0.000 0.475 212 I N 0.717 121.464 120.570 0.295 0.000 2.436 212 I HA 0.249 4.420 4.170 0.001 0.000 0.289 212 I C 0.015 176.277 176.117 0.241 0.000 1.010 212 I CA -1.068 60.393 61.300 0.269 0.000 1.098 212 I CB 2.315 40.431 38.000 0.193 0.000 1.266 212 I HN 0.119 nan 8.210 nan 0.000 0.434 213 V N 5.154 125.219 119.914 0.253 0.000 2.509 213 V HA -0.053 4.067 4.120 0.001 0.000 0.297 213 V C 0.888 176.992 176.094 0.018 0.000 1.014 213 V CA 0.795 63.109 62.300 0.024 0.000 1.127 213 V CB 0.704 32.602 31.823 0.124 0.000 0.925 213 V HN 0.982 nan 8.190 nan 0.000 0.480 214 S N 5.121 120.754 115.700 -0.111 0.000 3.066 214 S HA 0.339 4.810 4.470 0.001 0.000 0.235 214 S C -0.041 174.729 174.600 0.283 0.000 0.995 214 S CA -0.002 58.305 58.200 0.178 0.000 0.835 214 S CB 0.535 63.852 63.200 0.195 0.000 0.814 214 S HN 0.877 nan 8.310 nan 0.000 0.594 215 W N -0.107 121.163 121.300 -0.052 0.000 3.005 215 W HA 0.656 5.316 4.660 0.001 0.000 0.343 215 W C -0.627 175.897 176.519 0.009 0.000 1.243 215 W CA -0.664 56.649 57.345 -0.054 0.000 1.186 215 W CB 0.387 29.787 29.460 -0.101 0.000 1.453 215 W HN 0.499 nan 8.180 nan 0.000 0.575 216 G N 0.393 109.377 108.800 0.306 0.000 2.601 216 G HA2 0.488 4.449 3.960 0.001 0.000 0.291 216 G HA3 0.488 4.449 3.960 0.001 0.000 0.291 216 G C -1.915 173.157 174.900 0.288 0.000 1.456 216 G CA -0.849 44.372 45.100 0.202 0.000 0.804 216 G HN 0.485 nan 8.290 nan 0.000 0.499 220 c N 0.595 119.223 118.600 0.047 0.000 3.114 220 c HA 0.816 5.387 4.570 0.001 0.000 0.215 220 c C 0.315 174.426 174.090 0.035 0.000 1.759 220 c CA -0.599 55.757 56.329 0.045 0.000 1.455 220 c CB -1.621 40.920 42.510 0.052 0.000 2.528 220 c HN 0.612 nan 8.230 nan 0.000 0.511 221 R N 0.236 120.727 120.500 -0.016 0.000 3.197 221 R HA 0.149 4.490 4.340 0.001 0.000 0.261 221 R C -2.132 174.126 176.300 -0.072 0.000 1.015 221 R CA -0.684 55.400 56.100 -0.026 0.000 0.949 221 R CB 0.760 31.054 30.300 -0.010 0.000 1.256 221 R HN 0.201 nan 8.270 nan 0.000 0.514 222 D N 0.669 121.038 120.400 -0.052 0.000 2.425 222 D HA 0.226 4.866 4.640 0.001 0.000 0.247 222 D C 1.385 177.629 176.300 -0.092 0.000 1.147 222 D CA 1.942 55.901 54.000 -0.067 0.000 0.879 222 D CB 1.017 41.803 40.800 -0.024 0.000 1.179 222 D HN 0.769 nan 8.370 nan 0.000 0.456 223 G N 1.685 110.391 108.800 -0.157 0.000 2.184 223 G HA2 -0.259 3.701 3.960 0.001 0.000 0.264 223 G HA3 -0.259 3.701 3.960 0.001 0.000 0.264 223 G C 0.428 175.203 174.900 -0.208 0.000 0.975 223 G CA 0.259 45.285 45.100 -0.122 0.000 0.642 223 G HN 0.417 nan 8.290 nan 0.000 0.536 224 K N -0.580 119.607 120.400 -0.356 0.000 2.221 224 K HA 0.777 5.097 4.320 0.001 0.000 0.243 224 K C -0.811 175.425 176.600 -0.607 0.000 0.968 224 K CA -0.604 55.528 56.287 -0.257 0.000 0.846 224 K CB 1.594 34.059 32.500 -0.058 0.000 1.141 224 K HN 0.226 nan 8.250 nan 0.000 0.434 225 Y N -1.600 118.726 120.300 0.044 0.000 2.562 225 Y HA 0.396 4.946 4.550 0.001 0.000 0.345 225 Y C 0.691 176.493 175.900 -0.163 0.000 1.045 225 Y CA -1.160 56.887 58.100 -0.088 0.000 1.028 225 Y CB 1.979 40.300 38.460 -0.232 0.000 1.297 225 Y HN 0.688 nan 8.280 nan 0.000 0.463 226 G N 1.065 109.843 108.800 -0.037 0.000 2.444 226 G HA2 0.470 4.431 3.960 0.001 0.000 0.268 226 G HA3 0.470 4.431 3.960 0.001 0.000 0.268 226 G C -1.481 173.062 174.900 -0.596 0.000 1.203 226 G CA -0.139 44.825 45.100 -0.227 0.000 0.835 226 G HN 0.320 nan 8.290 nan 0.000 0.543 227 F N 0.267 119.665 119.950 -0.921 0.000 2.469 227 F HA 0.532 5.060 4.527 0.001 0.000 0.332 227 F C -0.484 174.662 175.800 -1.091 0.000 1.103 227 F CA -0.489 56.907 58.000 -1.005 0.000 0.979 227 F CB 2.078 40.126 39.000 -1.586 0.000 1.137 227 F HN 0.320 nan 8.300 nan 0.000 0.463 228 Y N 0.195 120.114 120.300 -0.635 0.000 2.425 228 Y HA 0.377 4.928 4.550 0.001 0.000 0.344 228 Y C 0.249 175.875 175.900 -0.457 0.000 0.969 228 Y CA -1.364 56.339 58.100 -0.661 0.000 1.052 228 Y CB 1.702 39.378 38.460 -1.306 0.000 1.215 228 Y HN 0.439 nan 8.280 nan 0.000 0.451 229 T N 3.129 117.672 114.554 -0.017 0.000 2.867 229 T HA -0.085 4.266 4.350 0.001 0.000 0.297 229 T C -0.124 174.699 174.700 0.204 0.000 0.989 229 T CA 0.116 62.284 62.100 0.113 0.000 1.159 229 T CB -0.244 68.713 68.868 0.148 0.000 0.928 229 T HN 0.463 nan 8.240 nan 0.000 0.538 230 H N 4.472 123.659 119.070 0.195 0.000 3.089 230 H HA 0.157 4.714 4.556 0.001 0.000 0.262 230 H C 0.946 176.430 175.328 0.260 0.000 1.160 230 H CA -0.508 55.754 56.048 0.357 0.000 1.482 230 H CB 0.092 30.045 29.762 0.319 0.000 1.511 230 H HN 0.391 nan 8.280 nan 0.000 0.483 231 V N 6.253 126.435 119.914 0.447 0.000 2.295 231 V HA -0.280 3.841 4.120 0.001 0.000 0.246 231 V C 2.215 178.529 176.094 0.366 0.000 1.049 231 V CA 1.892 64.406 62.300 0.356 0.000 1.024 231 V CB -0.914 31.088 31.823 0.298 0.000 0.648 231 V HN 0.639 nan 8.190 nan 0.000 0.447 232 F N 1.369 121.532 119.950 0.354 0.000 2.126 232 F HA -0.180 4.347 4.527 0.001 0.000 0.299 232 F C 2.570 178.499 175.800 0.214 0.000 1.096 232 F CA 1.646 59.810 58.000 0.273 0.000 1.255 232 F CB -0.338 38.805 39.000 0.239 0.000 0.997 232 F HN -0.031 nan 8.300 nan 0.000 0.479 233 R N 0.397 120.875 120.500 -0.037 0.000 2.200 233 R HA -0.087 4.254 4.340 0.001 0.000 0.234 233 R C 1.736 177.915 176.300 -0.202 0.000 1.127 233 R CA 1.226 57.139 56.100 -0.311 0.000 0.989 233 R CB -0.743 29.337 30.300 -0.366 0.000 0.869 233 R HN 0.400 nan 8.270 nan 0.000 0.459 234 L N -0.227 120.970 121.223 -0.044 0.000 2.728 234 L HA 0.177 4.518 4.340 0.001 0.000 0.238 234 L C 2.004 178.962 176.870 0.146 0.000 1.143 234 L CA -0.108 54.789 54.840 0.094 0.000 0.937 234 L CB 0.079 42.237 42.059 0.164 0.000 1.225 234 L HN -0.059 nan 8.230 nan 0.000 0.507 235 K N 1.239 121.619 120.400 -0.034 0.000 2.209 235 K HA -0.198 4.123 4.320 0.001 0.000 0.204 235 K C 2.009 178.605 176.600 -0.008 0.000 1.048 235 K CA 1.184 57.468 56.287 -0.006 0.000 0.940 235 K CB 0.213 32.685 32.500 -0.047 0.000 0.729 235 K HN 0.193 nan 8.250 nan 0.000 0.451 236 K N -0.362 120.025 120.400 -0.023 0.000 2.057 236 K HA -0.196 4.125 4.320 0.001 0.000 0.207 236 K C 1.862 178.488 176.600 0.044 0.000 1.049 236 K CA 1.536 57.822 56.287 -0.002 0.000 0.931 236 K CB -0.242 32.258 32.500 0.001 0.000 0.714 236 K HN 0.256 nan 8.250 nan 0.000 0.440 237 W N 1.504 122.787 121.300 -0.030 0.000 2.381 237 W HA -0.129 4.532 4.660 0.001 0.000 0.301 237 W C 1.399 177.872 176.519 -0.078 0.000 1.205 237 W CA 1.343 58.658 57.345 -0.050 0.000 1.285 237 W CB -0.208 29.236 29.460 -0.026 0.000 1.133 237 W HN -0.026 nan 8.180 nan 0.000 0.521 238 I N 0.621 121.128 120.570 -0.104 0.000 2.118 238 I HA -0.396 3.775 4.170 0.001 0.000 0.241 238 I C 2.540 178.357 176.117 -0.500 0.000 1.070 238 I CA 1.998 63.061 61.300 -0.394 0.000 1.327 238 I CB -0.897 37.060 38.000 -0.072 0.000 1.034 238 I HN 0.082 nan 8.210 nan 0.000 0.405 239 Q N 1.202 120.823 119.800 -0.299 0.000 2.084 239 Q HA -0.241 4.099 4.340 0.001 0.000 0.202 239 Q C 2.122 177.920 176.000 -0.338 0.000 0.978 239 Q CA 1.818 57.457 55.803 -0.275 0.000 0.844 239 Q CB -0.249 28.400 28.738 -0.149 0.000 0.898 239 Q HN 0.316 nan 8.270 nan 0.000 0.426 240 K N -0.863 119.336 120.400 -0.336 0.000 2.032 240 K HA -0.141 4.179 4.320 0.001 0.000 0.209 240 K C 1.853 178.183 176.600 -0.450 0.000 1.048 240 K CA 1.619 57.708 56.287 -0.330 0.000 0.927 240 K CB -0.152 32.199 32.500 -0.248 0.000 0.712 240 K HN 0.143 nan 8.250 nan 0.000 0.441 241 V N 1.639 121.155 119.914 -0.663 0.000 2.295 241 V HA -0.265 3.856 4.120 0.001 0.000 0.246 241 V C 2.331 178.049 176.094 -0.627 0.000 1.049 241 V CA 1.819 63.722 62.300 -0.662 0.000 1.024 241 V CB -0.310 30.871 31.823 -1.070 0.000 0.648 241 V HN 0.333 nan 8.190 nan 0.000 0.447 242 I N 0.024 120.116 120.570 -0.797 0.000 2.163 242 I HA -0.207 3.963 4.170 0.001 0.000 0.240 242 I C 2.311 178.210 176.117 -0.362 0.000 1.081 242 I CA 1.633 62.459 61.300 -0.789 0.000 1.353 242 I CB -0.545 36.934 38.000 -0.869 0.000 1.054 242 I HN 0.310 nan 8.210 nan 0.000 0.407 243 D N 0.325 120.534 120.400 -0.317 0.000 2.123 243 D HA -0.252 4.389 4.640 0.001 0.000 0.196 243 D C 2.034 178.195 176.300 -0.232 0.000 0.992 243 D CA 1.239 55.111 54.000 -0.214 0.000 0.833 243 D CB -0.286 40.398 40.800 -0.192 0.000 0.954 243 D HN 0.430 nan 8.370 nan 0.000 0.455 244 Q N -0.870 118.708 119.800 -0.370 0.000 2.049 244 Q HA -0.067 4.274 4.340 0.001 0.000 0.198 244 Q C 1.201 176.840 176.000 -0.602 0.000 0.971 244 Q CA 1.067 56.520 55.803 -0.585 0.000 0.833 244 Q CB 0.022 28.205 28.738 -0.924 0.000 0.896 244 Q HN 0.278 nan 8.270 nan 0.000 0.434 245 F N -0.616 119.317 119.950 -0.029 0.000 2.678 245 F HA 0.378 4.905 4.527 0.001 0.000 0.305 245 F C 0.966 176.927 175.800 0.268 0.000 1.090 245 F CA -0.257 57.818 58.000 0.125 0.000 1.272 245 F CB 0.831 39.929 39.000 0.164 0.000 1.060 245 F HN 0.045 nan 8.300 nan 0.000 0.576 246 G N 0.000 109.026 108.800 0.377 0.000 5.446 246 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 246 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 246 G CA 0.000 45.366 45.100 0.443 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925