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 1rd3_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EVGKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GKXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 0.000 176.137 176.117 0.034 0.000 1.063 16 I CA 0.000 61.321 61.300 0.035 0.000 1.566 16 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 17 V N 6.057 126.002 119.914 0.052 0.000 2.435 17 V HA 0.476 4.596 4.120 0.001 0.000 0.290 17 V C 0.549 176.674 176.094 0.051 0.000 1.030 17 V CA -0.163 62.165 62.300 0.046 0.000 0.881 17 V CB 1.554 33.407 31.823 0.050 0.000 0.983 17 V HN 0.865 nan 8.190 nan 0.000 0.445 18 E N 1.714 121.934 120.200 0.034 0.000 2.791 18 E HA -0.179 4.172 4.350 0.001 0.000 0.271 18 E C 0.515 177.136 176.600 0.035 0.000 1.044 18 E CA 1.034 57.453 56.400 0.032 0.000 0.814 18 E CB -1.431 28.292 29.700 0.038 0.000 1.400 18 E HN 0.941 nan 8.360 nan 0.000 0.423 19 G N -0.043 108.773 108.800 0.025 0.000 2.641 19 G HA2 0.683 4.643 3.960 0.001 0.000 0.239 19 G HA3 0.683 4.643 3.960 0.001 0.000 0.239 19 G C 0.057 174.955 174.900 -0.003 0.000 1.402 19 G CA 0.386 45.497 45.100 0.018 0.000 1.046 19 G HN 0.381 nan 8.290 nan 0.000 0.565 20 S N -1.398 114.289 115.700 -0.021 0.000 2.685 20 S HA 0.513 4.983 4.470 0.001 0.000 0.282 20 S C -1.648 172.916 174.600 -0.061 0.000 1.159 20 S CA -0.868 57.315 58.200 -0.029 0.000 0.833 20 S CB 1.998 65.190 63.200 -0.013 0.000 1.151 20 S HN 0.358 nan 8.310 nan 0.000 0.485 21 D N 1.538 121.906 120.400 -0.053 0.000 2.389 21 D HA 0.533 5.174 4.640 0.001 0.000 0.247 21 D C 0.469 176.741 176.300 -0.047 0.000 1.128 21 D CA 0.259 54.214 54.000 -0.076 0.000 0.884 21 D CB 1.152 41.935 40.800 -0.029 0.000 1.194 21 D HN 0.836 nan 8.370 nan 0.000 0.441 22 A N 2.746 125.519 122.820 -0.078 0.000 2.332 22 A HA 0.224 4.544 4.320 0.001 0.000 0.258 22 A C 0.429 178.071 177.584 0.096 0.000 1.087 22 A CA -0.368 51.645 52.037 -0.039 0.000 0.802 22 A CB 0.361 19.295 19.000 -0.111 0.000 1.042 22 A HN 0.532 nan 8.150 nan 0.000 0.489 23 E N 0.725 120.927 120.200 0.003 0.000 2.319 23 E HA 0.295 4.646 4.350 0.001 0.000 0.268 23 E C -0.301 176.233 176.600 -0.110 0.000 1.050 23 E CA -0.751 55.626 56.400 -0.038 0.000 0.878 23 E CB 0.784 30.448 29.700 -0.059 0.000 1.066 23 E HN 0.473 nan 8.360 nan 0.000 0.406 24 I N 2.049 122.470 120.570 -0.250 0.000 2.826 24 I HA -0.094 4.076 4.170 0.001 0.000 0.295 24 I C 1.537 177.596 176.117 -0.097 0.000 1.213 24 I CA 1.175 62.330 61.300 -0.241 0.000 1.436 24 I CB -0.723 37.165 38.000 -0.186 0.000 1.348 24 I HN 0.968 nan 8.210 nan 0.000 0.570 25 G N 5.402 114.176 108.800 -0.043 0.000 2.175 25 G HA2 -0.367 3.593 3.960 0.001 0.000 0.265 25 G HA3 -0.367 3.593 3.960 0.001 0.000 0.265 25 G C 0.986 175.725 174.900 -0.269 0.000 0.979 25 G CA 0.720 45.737 45.100 -0.138 0.000 0.663 25 G HN 0.672 nan 8.290 nan 0.000 0.533 26 M N -0.068 119.377 119.600 -0.258 0.000 2.254 26 M HA 0.245 4.726 4.480 0.001 0.000 0.265 26 M C 1.404 177.336 176.300 -0.613 0.000 1.066 26 M CA 1.993 57.088 55.300 -0.342 0.000 1.123 26 M CB 0.293 32.757 32.600 -0.228 0.000 1.388 26 M HN 0.347 nan 8.290 nan 0.000 0.425 27 S N 0.730 116.046 115.700 -0.640 0.000 2.235 27 S HA 0.349 4.819 4.470 0.001 0.000 0.152 27 S C -1.992 172.051 174.600 -0.929 0.000 1.649 27 S CA -1.299 56.294 58.200 -1.012 0.000 1.277 27 S CB 0.585 63.457 63.200 -0.546 0.000 1.299 27 S HN 0.254 nan 8.310 nan 0.000 0.388 28 P HA 0.024 nan 4.420 nan 0.000 0.239 28 P C 0.474 177.620 177.300 -0.257 0.000 1.184 28 P CA 0.408 63.235 63.100 -0.455 0.000 0.760 28 P CB -0.346 31.155 31.700 -0.332 0.000 0.884 29 W N -1.217 120.074 121.300 -0.014 0.000 3.239 29 W HA 0.492 5.152 4.660 0.000 0.000 0.348 29 W C 0.462 177.003 176.519 0.037 0.000 1.183 29 W CA -0.845 56.496 57.345 -0.007 0.000 1.819 29 W CB -1.326 28.117 29.460 -0.028 0.000 1.091 29 W HN -0.175 nan 8.180 nan 0.000 0.629 30 Q N 2.104 121.941 119.800 0.061 0.000 2.311 30 Q HA 0.348 4.688 4.340 0.001 0.000 0.272 30 Q C -0.728 175.378 176.000 0.176 0.000 1.012 30 Q CA 0.241 56.125 55.803 0.134 0.000 0.891 30 Q CB 0.981 29.752 28.738 0.054 0.000 1.201 30 Q HN 0.126 nan 8.270 nan 0.000 0.391 31 V N 5.286 125.319 119.914 0.198 0.000 2.735 31 V HA 0.476 4.597 4.120 0.001 0.000 0.310 31 V C -0.446 175.749 176.094 0.169 0.000 1.061 31 V CA -0.790 61.620 62.300 0.183 0.000 0.913 31 V CB 2.058 33.982 31.823 0.168 0.000 1.005 31 V HN 0.849 nan 8.190 nan 0.000 0.428 32 M N 4.809 124.501 119.600 0.153 0.000 2.205 32 M HA 0.509 4.989 4.480 0.001 0.000 0.344 32 M C -0.865 175.445 176.300 0.016 0.000 1.085 32 M CA -0.327 54.988 55.300 0.024 0.000 1.001 32 M CB 1.749 34.328 32.600 -0.035 0.000 1.626 32 M HN 0.430 nan 8.290 nan 0.000 0.442 33 L N 4.341 125.493 121.223 -0.119 0.000 2.264 33 L HA 0.565 4.905 4.340 0.001 0.000 0.289 33 L C -1.617 175.139 176.870 -0.191 0.000 1.044 33 L CA -0.263 54.549 54.840 -0.047 0.000 0.807 33 L CB 0.494 42.529 42.059 -0.041 0.000 1.192 33 L HN 0.605 nan 8.230 nan 0.000 0.425 34 F N 3.878 123.807 119.950 -0.035 0.000 2.523 34 F HA 0.547 5.075 4.527 0.000 0.000 0.329 34 F C 0.704 176.479 175.800 -0.042 0.000 1.061 34 F CA -0.583 57.389 58.000 -0.046 0.000 0.967 34 F CB 1.416 40.384 39.000 -0.053 0.000 1.218 34 F HN 0.473 nan 8.300 nan 0.000 0.480 35 R N -0.083 120.517 120.500 0.166 0.000 2.562 35 R HA 0.376 4.716 4.340 0.001 0.000 0.217 35 R C -0.063 176.285 176.300 0.081 0.000 1.234 35 R CA -0.453 55.692 56.100 0.075 0.000 1.027 35 R CB 0.552 30.875 30.300 0.038 0.000 1.525 35 R HN 0.616 nan 8.270 nan 0.000 0.527 36 S N 1.531 117.230 115.700 -0.001 0.000 2.481 36 S HA 0.227 4.698 4.470 0.001 0.000 0.276 36 S C -1.880 172.717 174.600 -0.006 0.000 1.247 36 S CA -1.481 56.715 58.200 -0.007 0.000 1.053 36 S CB 0.466 63.657 63.200 -0.015 0.000 0.925 36 S HN 0.385 nan 8.310 nan 0.000 0.491 37 P HA 0.097 nan 4.420 nan 0.000 0.270 37 P C -0.850 176.458 177.300 0.013 0.000 1.223 37 P CA -0.423 62.677 63.100 -0.001 0.000 0.785 37 P CB 0.369 32.068 31.700 -0.002 0.000 0.923 38 Q N 1.270 121.078 119.800 0.014 0.000 2.307 38 Q HA 0.143 4.483 4.340 0.001 0.000 0.261 38 Q C -0.182 175.876 176.000 0.097 0.000 1.051 38 Q CA -0.056 55.773 55.803 0.045 0.000 0.911 38 Q CB 0.263 28.994 28.738 -0.011 0.000 1.227 38 Q HN 0.476 nan 8.270 nan 0.000 0.418 39 E N 3.126 123.417 120.200 0.151 0.000 2.356 39 E HA 0.330 4.680 4.350 0.001 0.000 0.275 39 E C -1.502 175.148 176.600 0.084 0.000 0.904 39 E CA -1.074 55.397 56.400 0.118 0.000 0.757 39 E CB 0.971 30.690 29.700 0.032 0.000 1.232 39 E HN 0.376 nan 8.360 nan 0.000 0.442 40 L N 3.569 124.731 121.223 -0.103 0.000 2.360 40 L HA 0.213 4.553 4.340 0.001 0.000 0.276 40 L C -0.411 176.282 176.870 -0.295 0.000 1.121 40 L CA 0.261 54.776 54.840 -0.541 0.000 0.845 40 L CB 0.389 42.105 42.059 -0.571 0.000 1.143 40 L HN 0.898 nan 8.230 nan 0.000 0.452 41 L N 3.524 124.568 121.223 -0.299 0.000 2.453 41 L HA 0.248 4.589 4.340 0.001 0.000 0.190 41 L C 0.494 177.279 176.870 -0.142 0.000 1.093 41 L CA 0.191 54.932 54.840 -0.164 0.000 0.834 41 L CB 0.146 42.132 42.059 -0.122 0.000 1.090 41 L HN 0.584 nan 8.230 nan 0.000 0.489 42 c N -1.541 116.967 118.600 -0.153 0.000 3.321 42 c HA 0.756 5.327 4.570 0.001 0.000 0.363 42 c C 0.304 174.367 174.090 -0.044 0.000 1.705 42 c CA -0.746 55.529 56.329 -0.089 0.000 1.298 42 c CB 1.308 43.757 42.510 -0.103 0.000 2.086 42 c HN 0.431 nan 8.230 nan 0.000 0.438 43 G N -0.317 108.497 108.800 0.024 0.000 2.537 43 G HA2 0.866 4.827 3.960 0.001 0.000 0.323 43 G HA3 0.866 4.827 3.960 0.001 0.000 0.323 43 G C -1.071 173.883 174.900 0.090 0.000 1.207 43 G CA 0.316 45.471 45.100 0.092 0.000 0.976 43 G HN 1.474 nan 8.290 nan 0.000 0.487 44 A N -0.532 122.368 122.820 0.133 0.000 2.564 44 A HA 0.871 5.192 4.320 0.001 0.000 0.291 44 A C -0.452 177.245 177.584 0.189 0.000 1.102 44 A CA 0.053 52.177 52.037 0.145 0.000 0.660 44 A CB 1.136 20.211 19.000 0.125 0.000 1.283 44 A HN 2.046 nan 8.150 nan 0.000 0.430 45 S N -0.569 115.252 115.700 0.200 0.000 2.549 45 S HA 0.700 5.171 4.470 0.001 0.000 0.280 45 S C -1.200 173.529 174.600 0.216 0.000 1.109 45 S CA -0.591 57.751 58.200 0.237 0.000 0.905 45 S CB 1.456 64.795 63.200 0.230 0.000 1.081 45 S HN 1.625 nan 8.310 nan 0.000 0.477 46 L N 2.939 124.304 121.223 0.236 0.000 2.260 46 L HA 0.535 4.875 4.340 0.001 0.000 0.289 46 L C 0.540 177.497 176.870 0.144 0.000 1.057 46 L CA -0.362 54.597 54.840 0.197 0.000 0.811 46 L CB 0.440 42.609 42.059 0.183 0.000 1.184 46 L HN 0.862 nan 8.230 nan 0.000 0.429 47 I N 1.029 121.693 120.570 0.157 0.000 4.139 47 I HA 0.395 4.565 4.170 0.001 0.000 0.335 47 I C 0.443 176.640 176.117 0.133 0.000 1.327 47 I CA 0.176 61.537 61.300 0.102 0.000 1.112 47 I CB 0.110 38.177 38.000 0.112 0.000 1.058 47 I HN 0.592 nan 8.210 nan 0.000 0.396 48 S N 0.858 116.694 115.700 0.226 0.000 2.703 48 S HA 0.196 4.666 4.470 0.001 0.000 0.273 48 S C -0.261 174.572 174.600 0.388 0.000 1.178 48 S CA 0.023 58.411 58.200 0.314 0.000 0.838 48 S CB 1.073 64.507 63.200 0.390 0.000 1.178 48 S HN 0.270 nan 8.310 nan 0.000 0.494 49 D N -0.084 120.569 120.400 0.421 0.000 2.363 49 D HA 0.113 4.753 4.640 0.001 0.000 0.226 49 D C 1.130 177.505 176.300 0.125 0.000 1.020 49 D CA 0.403 54.593 54.000 0.318 0.000 0.892 49 D CB -0.143 40.639 40.800 -0.030 0.000 0.900 49 D HN 0.536 nan 8.370 nan 0.000 0.531 50 R N -1.806 118.733 120.500 0.065 0.000 2.556 50 R HA 0.171 4.511 4.340 0.001 0.000 0.276 50 R C -0.459 175.614 176.300 -0.379 0.000 0.931 50 R CA -0.320 55.666 56.100 -0.190 0.000 1.061 50 R CB 0.495 30.598 30.300 -0.329 0.000 1.432 50 R HN 0.061 nan 8.270 nan 0.000 0.547 51 W N 1.263 122.627 121.300 0.107 0.000 2.478 51 W HA 0.490 5.149 4.660 -0.000 0.000 0.318 51 W C -0.352 176.231 176.519 0.106 0.000 1.062 51 W CA -0.627 56.777 57.345 0.098 0.000 1.210 51 W CB 1.615 31.117 29.460 0.070 0.000 1.325 51 W HN -0.348 nan 8.180 nan 0.000 0.496 52 V N 5.039 125.162 119.914 0.349 0.000 2.540 52 V HA 0.394 4.514 4.120 0.001 0.000 0.302 52 V C -0.718 175.541 176.094 0.275 0.000 1.035 52 V CA -1.055 61.401 62.300 0.259 0.000 0.873 52 V CB 1.540 33.471 31.823 0.180 0.000 0.992 52 V HN 0.309 nan 8.190 nan 0.000 0.428 53 L N 4.272 125.636 121.223 0.235 0.000 2.322 53 L HA 0.871 5.212 4.340 0.001 0.000 0.279 53 L C 0.099 177.082 176.870 0.188 0.000 1.036 53 L CA 0.990 55.965 54.840 0.225 0.000 0.807 53 L CB 1.819 44.003 42.059 0.209 0.000 1.226 53 L HN 0.892 nan 8.230 nan 0.000 0.433 54 T N 2.413 117.070 114.554 0.170 0.000 2.648 54 T HA 0.790 5.140 4.350 0.001 0.000 0.304 54 T C -1.589 173.156 174.700 0.075 0.000 1.312 54 T CA -0.027 62.139 62.100 0.110 0.000 1.023 54 T CB 1.022 69.931 68.868 0.069 0.000 1.612 54 T HN 0.814 nan 8.240 nan 0.000 0.487 55 A N 0.680 123.498 122.820 -0.002 0.000 2.290 55 A HA 0.745 5.065 4.320 0.001 0.000 0.310 55 A C 1.441 178.929 177.584 -0.159 0.000 1.202 55 A CA 0.252 52.262 52.037 -0.045 0.000 0.837 55 A CB 0.458 19.420 19.000 -0.064 0.000 1.139 55 A HN 1.219 nan 8.150 nan 0.000 0.509 56 A N 1.689 124.380 122.820 -0.215 0.000 1.908 56 A HA -0.200 4.120 4.320 0.001 0.000 0.218 56 A C 1.800 179.156 177.584 -0.380 0.000 1.181 56 A CA 1.901 53.656 52.037 -0.469 0.000 0.627 56 A CB -1.035 17.283 19.000 -1.136 0.000 0.818 56 A HN 1.138 nan 8.150 nan 0.000 0.445 57 H N -1.624 117.334 119.070 -0.187 0.000 2.567 57 H HA -0.029 4.527 4.556 0.001 0.000 0.276 57 H C 1.682 176.981 175.328 -0.048 0.000 1.016 57 H CA 1.215 57.269 56.048 0.011 0.000 1.186 57 H CB -0.816 29.016 29.762 0.117 0.000 1.351 57 H HN 0.423 nan 8.280 nan 0.000 0.605 58 c N 0.881 119.176 118.600 -0.508 0.000 2.467 58 c HA 0.213 4.784 4.570 0.001 0.000 0.279 58 c C 1.616 175.590 174.090 -0.193 0.000 1.347 58 c CA -0.209 55.891 56.329 -0.383 0.000 1.748 58 c CB -0.483 41.841 42.510 -0.310 0.000 1.977 58 c HN 0.352 nan 8.230 nan 0.000 0.501 59 L N -0.227 120.899 121.223 -0.161 0.000 2.416 59 L HA 0.425 4.765 4.340 0.001 0.000 0.263 59 L C 0.539 177.352 176.870 -0.096 0.000 1.065 59 L CA 0.001 54.776 54.840 -0.108 0.000 0.798 59 L CB 0.610 42.615 42.059 -0.091 0.000 1.267 59 L HN 0.003 nan 8.230 nan 0.000 0.467 60 T N -1.805 112.720 114.554 -0.048 0.000 2.948 60 T HA 0.202 4.552 4.350 0.001 0.000 0.285 60 T C 0.793 175.456 174.700 -0.061 0.000 1.019 60 T CA -0.427 61.638 62.100 -0.057 0.000 1.013 60 T CB 1.246 70.084 68.868 -0.049 0.000 1.117 60 T HN 0.638 nan 8.240 nan 0.000 0.533 61 E N 1.476 121.627 120.200 -0.081 0.000 2.136 61 E HA -0.178 4.172 4.350 0.001 0.000 0.202 61 E C 1.629 178.197 176.600 -0.053 0.000 1.019 61 E CA 2.022 58.374 56.400 -0.079 0.000 0.819 61 E CB -0.409 29.229 29.700 -0.102 0.000 0.739 61 E HN 0.633 nan 8.360 nan 0.000 0.458 62 N N 0.173 118.846 118.700 -0.046 0.000 2.521 62 N HA -0.040 4.701 4.740 0.001 0.000 0.188 62 N C 0.236 175.729 175.510 -0.028 0.000 1.146 62 N CA 0.535 53.564 53.050 -0.035 0.000 0.893 62 N CB 0.316 38.784 38.487 -0.032 0.000 0.975 62 N HN 0.127 nan 8.380 nan 0.000 0.451 63 D N -0.401 119.982 120.400 -0.027 0.000 2.354 63 D HA 0.111 4.751 4.640 0.001 0.000 0.209 63 D C 0.182 176.477 176.300 -0.008 0.000 1.015 63 D CA 0.364 54.352 54.000 -0.020 0.000 0.867 63 D CB 0.756 41.541 40.800 -0.025 0.000 0.933 63 D HN 0.230 nan 8.370 nan 0.000 0.520 64 L N 0.466 121.685 121.223 -0.007 0.000 2.313 64 L HA 0.596 4.936 4.340 0.001 0.000 0.268 64 L C -0.423 176.461 176.870 0.023 0.000 1.010 64 L CA -0.937 53.913 54.840 0.015 0.000 0.814 64 L CB 2.464 44.528 42.059 0.009 0.000 1.304 64 L HN -0.187 nan 8.230 nan 0.000 0.441 65 L N 0.706 121.968 121.223 0.066 0.000 2.466 65 L HA 0.778 5.118 4.340 0.001 0.000 0.258 65 L C -1.836 175.120 176.870 0.144 0.000 0.973 65 L CA -0.577 54.298 54.840 0.057 0.000 0.826 65 L CB 2.431 44.492 42.059 0.004 0.000 1.372 65 L HN 0.358 nan 8.230 nan 0.000 0.409 66 V N 3.952 123.932 119.914 0.111 0.000 2.789 66 V HA 0.640 4.761 4.120 0.001 0.000 0.311 66 V C -0.805 175.375 176.094 0.143 0.000 1.073 66 V CA -0.513 61.892 62.300 0.175 0.000 0.921 66 V CB 2.426 34.319 31.823 0.117 0.000 1.009 66 V HN 0.772 nan 8.190 nan 0.000 0.426 67 R N 5.390 126.025 120.500 0.225 0.000 2.494 67 R HA 0.700 5.040 4.340 0.001 0.000 0.305 67 R C -1.302 175.092 176.300 0.156 0.000 0.959 67 R CA -0.565 55.626 56.100 0.150 0.000 0.864 67 R CB 2.133 32.524 30.300 0.152 0.000 1.159 67 R HN 0.563 nan 8.270 nan 0.000 0.446 68 I N 0.083 120.724 120.570 0.118 0.000 2.603 68 I HA 0.376 4.546 4.170 0.001 0.000 0.300 68 I C 1.011 177.192 176.117 0.107 0.000 1.017 68 I CA -0.583 60.793 61.300 0.127 0.000 1.098 68 I CB 2.118 40.197 38.000 0.131 0.000 1.279 68 I HN 0.887 nan 8.210 nan 0.000 0.437 69 G N 3.090 111.960 108.800 0.117 0.000 2.148 69 G HA2 -0.234 3.726 3.960 0.001 0.000 0.254 69 G HA3 -0.234 3.726 3.960 0.001 0.000 0.254 69 G C 0.097 175.045 174.900 0.080 0.000 0.981 69 G CA -0.199 44.966 45.100 0.108 0.000 0.670 69 G HN 0.599 nan 8.290 nan 0.000 0.528 70 K N -1.018 119.455 120.400 0.122 0.000 2.144 70 K HA 0.539 4.859 4.320 0.001 0.000 0.270 70 K C 0.770 177.553 176.600 0.306 0.000 1.005 70 K CA -0.305 56.071 56.287 0.149 0.000 0.932 70 K CB 1.059 33.627 32.500 0.115 0.000 1.021 70 K HN 0.357 nan 8.250 nan 0.000 0.462 71 H N -0.306 118.871 119.070 0.178 0.000 2.800 71 H HA 0.173 4.729 4.556 0.000 0.000 0.257 71 H C -0.272 175.280 175.328 0.372 0.000 0.967 71 H CA 0.191 56.356 56.048 0.195 0.000 1.192 71 H CB 0.920 30.708 29.762 0.043 0.000 1.441 71 H HN 0.379 nan 8.280 nan 0.000 0.461 72 S N -0.071 115.786 115.700 0.262 0.000 2.473 72 S HA 0.308 4.778 4.470 0.001 0.000 0.307 72 S C 0.725 175.374 174.600 0.083 0.000 1.094 72 S CA -0.805 57.525 58.200 0.218 0.000 1.070 72 S CB 1.538 64.815 63.200 0.128 0.000 1.019 72 S HN 0.503 nan 8.310 nan 0.000 0.480 73 R N 2.054 122.538 120.500 -0.027 0.000 2.200 73 R HA -0.012 4.329 4.340 0.001 0.000 0.208 73 R C 1.953 178.188 176.300 -0.109 0.000 1.033 73 R CA 1.825 57.722 56.100 -0.340 0.000 1.000 73 R CB -0.410 29.607 30.300 -0.473 0.000 0.906 73 R HN 0.861 nan 8.270 nan 0.000 0.462 74 T N -1.882 112.664 114.554 -0.013 0.000 2.671 74 T HA -0.041 4.309 4.350 0.001 0.000 0.250 74 T C 1.134 175.846 174.700 0.020 0.000 1.068 74 T CA 0.153 62.258 62.100 0.009 0.000 1.177 74 T CB -0.436 68.451 68.868 0.030 0.000 0.876 74 T HN 0.031 nan 8.240 nan 0.000 0.405 75 R N 0.346 120.866 120.500 0.033 0.000 2.643 75 R HA 0.316 4.656 4.340 0.001 0.000 0.270 75 R C 0.198 176.531 176.300 0.056 0.000 1.061 75 R CA -0.371 55.758 56.100 0.047 0.000 1.107 75 R CB -0.783 29.540 30.300 0.038 0.000 0.999 75 R HN 0.589 nan 8.270 nan 0.000 0.460 76 Y N 2.327 122.609 120.300 -0.031 0.000 2.883 76 Y HA 0.533 5.084 4.550 0.000 0.000 0.483 76 Y C 0.277 176.155 175.900 -0.038 0.000 1.442 76 Y CA -0.323 57.752 58.100 -0.043 0.000 2.027 76 Y CB 0.470 38.901 38.460 -0.048 0.000 1.757 76 Y HN 0.667 nan 8.280 nan 0.000 0.680 77 R N 0.571 120.821 120.500 -0.417 0.000 2.515 77 R HA 0.246 4.586 4.340 0.001 0.000 0.278 77 R C -1.068 175.147 176.300 -0.142 0.000 1.107 77 R CA -0.196 55.825 56.100 -0.133 0.000 0.945 77 R CB 0.423 30.721 30.300 -0.003 0.000 1.219 77 R HN 0.758 nan 8.270 nan 0.000 0.434 78 N N 2.005 120.670 118.700 -0.059 0.000 2.690 78 N HA -0.275 4.465 4.740 0.001 0.000 0.249 78 N C 0.328 175.796 175.510 -0.070 0.000 1.125 78 N CA 1.718 54.750 53.050 -0.029 0.000 0.794 78 N CB -0.895 37.595 38.487 0.005 0.000 1.152 78 N HN 0.594 nan 8.380 nan 0.000 0.571 79 I N -0.515 119.939 120.570 -0.193 0.000 3.518 79 I HA 0.005 4.175 4.170 0.001 0.000 0.260 79 I C 1.128 177.158 176.117 -0.145 0.000 1.148 79 I CA -0.142 61.010 61.300 -0.247 0.000 1.440 79 I CB 0.066 37.725 38.000 -0.569 0.000 1.485 79 I HN 0.199 nan 8.210 nan 0.000 0.456 80 E N 2.737 122.806 120.200 -0.219 0.000 2.374 80 E HA 0.290 4.641 4.350 0.001 0.000 0.260 80 E C -0.876 175.703 176.600 -0.035 0.000 1.101 80 E CA -0.353 55.976 56.400 -0.119 0.000 0.907 80 E CB 1.037 30.631 29.700 -0.178 0.000 1.014 80 E HN -0.047 nan 8.360 nan 0.000 0.427 81 K N 1.739 122.155 120.400 0.027 0.000 2.371 81 K HA 0.490 4.810 4.320 0.001 0.000 0.251 81 K C -1.134 175.497 176.600 0.052 0.000 0.934 81 K CA -0.625 55.694 56.287 0.054 0.000 0.798 81 K CB 2.032 34.576 32.500 0.073 0.000 1.204 81 K HN 0.632 nan 8.250 nan 0.000 0.427 82 I N 1.028 121.623 120.570 0.042 0.000 2.404 82 I HA 0.546 4.717 4.170 0.001 0.000 0.293 82 I C -1.010 175.114 176.117 0.011 0.000 0.992 82 I CA -0.082 61.225 61.300 0.012 0.000 1.149 82 I CB 1.403 39.390 38.000 -0.021 0.000 1.315 82 I HN 0.550 nan 8.210 nan 0.000 0.446 83 S N 7.599 123.306 115.700 0.013 0.000 2.569 83 S HA 0.638 5.109 4.470 0.001 0.000 0.280 83 S C -0.655 173.945 174.600 -0.001 0.000 1.111 83 S CA -0.883 57.322 58.200 0.008 0.000 0.887 83 S CB 1.492 64.704 63.200 0.020 0.000 1.095 83 S HN 0.561 nan 8.310 nan 0.000 0.476 84 M N 2.806 122.397 119.600 -0.015 0.000 2.371 84 M HA 0.542 5.022 4.480 0.001 0.000 0.301 84 M C -0.726 175.556 176.300 -0.030 0.000 1.173 84 M CA -0.537 54.750 55.300 -0.021 0.000 1.020 84 M CB 0.597 33.180 32.600 -0.029 0.000 1.490 84 M HN 0.593 nan 8.290 nan 0.000 0.485 85 L N 0.357 121.557 121.223 -0.038 0.000 2.341 85 L HA 0.371 4.712 4.340 0.001 0.000 0.278 85 L C 1.250 178.074 176.870 -0.076 0.000 1.005 85 L CA -0.358 54.446 54.840 -0.059 0.000 0.818 85 L CB 1.713 43.741 42.059 -0.051 0.000 1.259 85 L HN 0.779 nan 8.230 nan 0.000 0.418 86 E N 1.983 122.123 120.200 -0.099 0.000 2.051 86 E HA -0.051 4.299 4.350 0.001 0.000 0.189 86 E C 0.068 176.599 176.600 -0.115 0.000 0.979 86 E CA 0.997 57.343 56.400 -0.090 0.000 0.803 86 E CB 0.616 30.263 29.700 -0.088 0.000 0.761 86 E HN 0.488 nan 8.360 nan 0.000 0.451 87 K N 0.010 120.307 120.400 -0.172 0.000 2.568 87 K HA 0.366 4.686 4.320 0.001 0.000 0.273 87 K C -1.353 174.990 176.600 -0.429 0.000 0.951 87 K CA -0.619 55.477 56.287 -0.319 0.000 0.854 87 K CB 1.543 33.810 32.500 -0.387 0.000 1.424 87 K HN 0.187 nan 8.250 nan 0.000 0.427 88 I N -0.927 119.313 120.570 -0.550 0.000 2.740 88 I HA 0.651 4.821 4.170 0.001 0.000 0.303 88 I C -1.363 174.382 176.117 -0.621 0.000 1.044 88 I CA -0.906 60.160 61.300 -0.389 0.000 1.064 88 I CB 1.909 39.821 38.000 -0.146 0.000 1.249 88 I HN 0.489 nan 8.210 nan 0.000 0.433 89 Y N 5.190 125.559 120.300 0.114 0.000 2.327 89 Y HA 0.604 5.154 4.550 0.000 0.000 0.325 89 Y C -0.334 175.767 175.900 0.334 0.000 0.999 89 Y CA -0.653 57.551 58.100 0.173 0.000 1.195 89 Y CB 1.656 40.182 38.460 0.110 0.000 1.132 89 Y HN 0.401 nan 8.280 nan 0.000 0.455 90 I N 3.399 124.172 120.570 0.338 0.000 2.385 90 I HA 0.174 4.344 4.170 0.001 0.000 0.294 90 I C 0.331 176.538 176.117 0.151 0.000 0.988 90 I CA -0.948 60.456 61.300 0.172 0.000 1.265 90 I CB 0.858 38.890 38.000 0.053 0.000 1.388 90 I HN 0.616 nan 8.210 nan 0.000 0.480 91 H N 8.781 127.610 119.070 -0.401 0.000 3.070 91 H HA 0.021 4.578 4.556 0.001 0.000 0.313 91 H C -1.615 173.589 175.328 -0.207 0.000 0.997 91 H CA -1.266 54.289 56.048 -0.821 0.000 1.438 91 H CB 1.224 30.335 29.762 -1.085 0.000 1.455 91 H HN 0.383 nan 8.280 nan 0.000 0.575 92 P HA -0.136 nan 4.420 nan 0.000 0.218 92 P C 0.621 178.064 177.300 0.238 0.000 1.148 92 P CA 1.240 64.454 63.100 0.190 0.000 0.822 92 P CB 0.351 32.133 31.700 0.136 0.000 0.784 93 R N -1.181 119.542 120.500 0.372 0.000 2.480 93 R HA 0.108 4.448 4.340 0.001 0.000 0.277 93 R C 0.282 176.570 176.300 -0.020 0.000 1.008 93 R CA -0.660 55.503 56.100 0.104 0.000 1.090 93 R CB -0.639 29.693 30.300 0.052 0.000 1.234 93 R HN 0.232 nan 8.270 nan 0.000 0.549 94 Y N 2.005 122.266 120.300 -0.065 0.000 2.544 94 Y HA 0.006 4.556 4.550 0.001 0.000 0.330 94 Y C -0.245 175.647 175.900 -0.013 0.000 1.136 94 Y CA -0.902 57.154 58.100 -0.074 0.000 1.417 94 Y CB 0.133 38.606 38.460 0.021 0.000 1.229 94 Y HN -0.047 nan 8.280 nan 0.000 0.532 95 N N 7.999 126.471 118.700 -0.380 0.000 2.546 95 N HA 0.158 4.898 4.740 0.001 0.000 0.238 95 N C -0.752 174.395 175.510 -0.605 0.000 0.984 95 N CA -0.790 51.959 53.050 -0.502 0.000 0.935 95 N CB 0.204 38.520 38.487 -0.284 0.000 1.122 95 N HN 0.699 nan 8.380 nan 0.000 0.510 96 W N 4.544 125.386 121.300 -0.763 0.000 2.676 96 W HA 0.333 4.993 4.660 0.000 0.000 0.430 96 W C 0.116 176.495 176.519 -0.234 0.000 0.690 96 W CA -0.603 56.441 57.345 -0.502 0.000 2.297 96 W CB -0.703 28.492 29.460 -0.442 0.000 1.361 96 W HN 0.551 nan 8.180 nan 0.000 0.800 97 E N 2.443 122.512 120.200 -0.218 0.000 2.434 97 E HA -0.364 3.986 4.350 0.001 0.000 0.245 97 E C 0.991 177.579 176.600 -0.020 0.000 1.097 97 E CA 2.734 59.070 56.400 -0.107 0.000 1.123 97 E CB -0.434 29.190 29.700 -0.127 0.000 0.977 97 E HN 0.448 nan 8.360 nan 0.000 0.480 98 N N -1.366 117.319 118.700 -0.025 0.000 2.142 98 N HA 0.129 4.869 4.740 0.001 0.000 0.233 98 N C 0.014 175.574 175.510 0.084 0.000 1.335 98 N CA -0.015 53.068 53.050 0.055 0.000 0.837 98 N CB -0.027 38.461 38.487 0.002 0.000 1.238 98 N HN 0.188 nan 8.380 nan 0.000 0.501 99 L N -0.081 121.174 121.223 0.055 0.000 3.865 99 L HA -0.249 4.092 4.340 0.001 0.000 0.408 99 L C -0.565 176.379 176.870 0.123 0.000 1.209 99 L CA 0.741 55.666 54.840 0.142 0.000 0.940 99 L CB -1.719 40.447 42.059 0.179 0.000 1.971 99 L HN 0.304 nan 8.230 nan 0.000 0.899 100 D N 1.555 121.967 120.400 0.020 0.000 2.458 100 D HA 0.208 4.849 4.640 0.001 0.000 0.243 100 D C 0.978 177.277 176.300 -0.002 0.000 1.146 100 D CA 0.385 54.373 54.000 -0.021 0.000 0.877 100 D CB 0.452 41.204 40.800 -0.079 0.000 1.176 100 D HN 0.220 nan 8.370 nan 0.000 0.461 101 R N 1.772 122.243 120.500 -0.047 0.000 3.418 101 R HA -0.197 4.143 4.340 0.001 0.000 0.274 101 R C -0.793 175.509 176.300 0.003 0.000 1.108 101 R CA 0.505 56.512 56.100 -0.155 0.000 0.741 101 R CB -1.997 28.005 30.300 -0.497 0.000 1.223 101 R HN 0.510 nan 8.270 nan 0.000 0.434 102 D N 1.518 121.983 120.400 0.109 0.000 2.498 102 D HA 0.345 4.985 4.640 0.001 0.000 0.229 102 D C -0.091 176.212 176.300 0.004 0.000 1.188 102 D CA 0.274 54.346 54.000 0.119 0.000 1.028 102 D CB 0.082 41.026 40.800 0.241 0.000 1.087 102 D HN 0.403 nan 8.370 nan 0.000 0.510 103 I N 1.131 121.630 120.570 -0.119 0.000 2.787 103 I HA 0.640 4.811 4.170 0.001 0.000 0.294 103 I C -1.961 174.124 176.117 -0.053 0.000 1.365 103 I CA -0.549 60.734 61.300 -0.028 0.000 1.029 103 I CB 1.709 39.744 38.000 0.060 0.000 1.313 103 I HN 0.302 nan 8.210 nan 0.000 0.431 104 A N 6.962 129.870 122.820 0.146 0.000 2.594 104 A HA 0.811 5.132 4.320 0.001 0.000 0.295 104 A C -2.169 175.656 177.584 0.401 0.000 1.071 104 A CA -0.530 51.684 52.037 0.295 0.000 0.685 104 A CB 1.807 20.867 19.000 0.101 0.000 1.285 104 A HN 0.636 nan 8.150 nan 0.000 0.405 105 L N 1.190 122.716 121.223 0.505 0.000 2.342 105 L HA 0.712 5.052 4.340 0.001 0.000 0.271 105 L C -0.474 176.669 176.870 0.454 0.000 1.008 105 L CA -0.355 54.756 54.840 0.453 0.000 0.818 105 L CB 1.993 44.271 42.059 0.366 0.000 1.296 105 L HN 0.764 nan 8.230 nan 0.000 0.427 106 M N 3.345 123.181 119.600 0.393 0.000 2.259 106 M HA 0.392 4.873 4.480 0.001 0.000 0.304 106 M C -0.862 175.505 176.300 0.112 0.000 1.019 106 M CA -0.506 54.920 55.300 0.210 0.000 0.922 106 M CB 2.387 35.053 32.600 0.110 0.000 1.600 106 M HN 0.345 nan 8.290 nan 0.000 0.433 107 K N 3.978 124.307 120.400 -0.117 0.000 2.211 107 K HA 0.606 4.926 4.320 0.001 0.000 0.275 107 K C -1.107 175.309 176.600 -0.307 0.000 1.024 107 K CA -0.495 55.448 56.287 -0.572 0.000 0.887 107 K CB 1.012 33.034 32.500 -0.797 0.000 1.084 107 K HN 0.706 nan 8.250 nan 0.000 0.463 108 L N 4.265 125.317 121.223 -0.285 0.000 2.452 108 L HA 0.110 4.450 4.340 0.001 0.000 0.267 108 L C 1.662 178.448 176.870 -0.141 0.000 1.188 108 L CA -0.591 54.160 54.840 -0.149 0.000 0.821 108 L CB 0.480 42.483 42.059 -0.094 0.000 1.102 108 L HN 0.645 nan 8.230 nan 0.000 0.470 109 K N 1.334 121.682 120.400 -0.087 0.000 2.063 109 K HA -0.074 4.246 4.320 0.001 0.000 0.208 109 K C 0.082 176.643 176.600 -0.065 0.000 1.048 109 K CA 1.585 57.830 56.287 -0.069 0.000 0.928 109 K CB 0.008 32.481 32.500 -0.046 0.000 0.713 109 K HN 0.566 nan 8.250 nan 0.000 0.442 110 K N -0.239 120.126 120.400 -0.058 0.000 2.482 110 K HA 0.368 4.689 4.320 0.001 0.000 0.257 110 K C -2.809 173.762 176.600 -0.049 0.000 0.969 110 K CA -2.099 54.159 56.287 -0.049 0.000 0.842 110 K CB 1.556 34.038 32.500 -0.031 0.000 1.359 110 K HN -0.270 nan 8.250 nan 0.000 0.441 111 P HA -0.010 nan 4.420 nan 0.000 0.269 111 P C -0.796 176.494 177.300 -0.017 0.000 1.209 111 P CA -0.477 62.597 63.100 -0.043 0.000 0.776 111 P CB 0.634 32.294 31.700 -0.065 0.000 0.876 112 V N 2.316 122.246 119.914 0.028 0.000 2.716 112 V HA 0.671 4.791 4.120 0.001 0.000 0.304 112 V C -0.334 175.791 176.094 0.052 0.000 1.053 112 V CA -0.777 61.569 62.300 0.075 0.000 0.984 112 V CB 1.217 33.131 31.823 0.151 0.000 1.021 112 V HN 0.652 nan 8.190 nan 0.000 0.467 113 A N 5.637 128.502 122.820 0.074 0.000 2.289 113 A HA 0.697 5.017 4.320 0.001 0.000 0.298 113 A C -0.448 177.283 177.584 0.245 0.000 1.208 113 A CA -0.454 51.607 52.037 0.041 0.000 0.845 113 A CB 0.058 19.080 19.000 0.037 0.000 1.125 113 A HN 0.650 nan 8.150 nan 0.000 0.517 114 F N 1.644 121.643 119.950 0.082 0.000 2.485 114 F HA 0.500 5.027 4.527 0.001 0.000 0.327 114 F C 1.379 177.243 175.800 0.107 0.000 1.203 114 F CA 0.085 58.155 58.000 0.117 0.000 1.295 114 F CB 0.666 39.757 39.000 0.152 0.000 1.191 114 F HN 0.833 nan 8.300 nan 0.000 0.588 115 S N -0.680 115.204 115.700 0.307 0.000 2.714 115 S HA 0.250 4.721 4.470 0.001 0.000 0.280 115 S C 0.108 174.697 174.600 -0.019 0.000 1.200 115 S CA -0.673 57.611 58.200 0.140 0.000 0.900 115 S CB 0.979 64.277 63.200 0.163 0.000 1.235 115 S HN 0.292 nan 8.310 nan 0.000 0.512 116 D N 0.152 120.406 120.400 -0.243 0.000 2.178 116 D HA 0.049 4.689 4.640 0.001 0.000 0.201 116 D C 0.904 176.833 176.300 -0.618 0.000 0.980 116 D CA 1.652 55.320 54.000 -0.554 0.000 0.842 116 D CB -0.315 39.906 40.800 -0.966 0.000 0.948 116 D HN 0.599 nan 8.370 nan 0.000 0.472 117 Y N -0.776 119.512 120.300 -0.020 0.000 2.458 117 Y HA 0.393 4.943 4.550 0.000 0.000 0.256 117 Y C 0.498 176.387 175.900 -0.018 0.000 1.159 117 Y CA -0.182 57.893 58.100 -0.042 0.000 1.261 117 Y CB 0.663 39.104 38.460 -0.031 0.000 1.119 117 Y HN -0.201 nan 8.280 nan 0.000 0.524 118 I N 0.329 120.978 120.570 0.132 0.000 2.497 118 I HA 0.297 4.467 4.170 0.001 0.000 0.284 118 I C -1.345 174.823 176.117 0.084 0.000 1.060 118 I CA -0.521 60.856 61.300 0.129 0.000 1.071 118 I CB 1.623 39.747 38.000 0.206 0.000 1.216 118 I HN 0.028 nan 8.210 nan 0.000 0.442 119 H N 7.272 126.255 119.070 -0.146 0.000 3.038 119 H HA 0.489 5.045 4.556 0.001 0.000 0.362 119 H C -2.906 172.353 175.328 -0.115 0.000 1.167 119 H CA -1.278 54.583 56.048 -0.312 0.000 1.197 119 H CB 3.240 32.938 29.762 -0.108 0.000 1.840 119 H HN 0.174 nan 8.280 nan 0.000 0.540 120 P HA 0.131 nan 4.420 nan 0.000 0.278 120 P C -0.640 176.585 177.300 -0.125 0.000 1.238 120 P CA -0.318 62.616 63.100 -0.278 0.000 0.794 120 P CB 1.951 33.418 31.700 -0.389 0.000 0.955 121 V N 3.066 122.833 119.914 -0.245 0.000 2.973 121 V HA 0.287 4.407 4.120 0.001 0.000 0.314 121 V C 0.003 175.853 176.094 -0.407 0.000 1.066 121 V CA -0.413 61.446 62.300 -0.734 0.000 1.021 121 V CB 1.284 32.321 31.823 -1.309 0.000 1.076 121 V HN 0.703 nan 8.190 nan 0.000 0.462 122 C N 4.570 123.600 119.300 -0.451 0.000 2.422 122 C HA 0.514 4.974 4.460 0.001 0.000 0.364 122 C C 0.070 174.998 174.990 -0.104 0.000 1.251 122 C CA -0.831 57.993 59.018 -0.324 0.000 2.441 122 C CB 0.301 27.625 27.740 -0.693 0.000 2.393 122 C HN 0.725 nan 8.230 nan 0.000 0.606 123 L N 3.821 125.084 121.223 0.067 0.000 2.296 123 L HA 0.396 4.737 4.340 0.001 0.000 0.286 123 L C -1.879 175.217 176.870 0.378 0.000 1.023 123 L CA -1.352 53.611 54.840 0.204 0.000 0.812 123 L CB 1.565 43.714 42.059 0.148 0.000 1.223 123 L HN 0.478 nan 8.230 nan 0.000 0.421 124 P HA 0.062 nan 4.420 nan 0.000 0.270 124 P C -1.399 176.033 177.300 0.221 0.000 1.223 124 P CA -0.251 62.989 63.100 0.232 0.000 0.785 124 P CB 0.868 32.623 31.700 0.091 0.000 0.923 125 D N -0.316 120.079 120.400 -0.009 0.000 2.569 125 D HA 0.242 4.883 4.640 0.001 0.000 0.266 125 D C 1.428 177.432 176.300 -0.493 0.000 1.164 125 D CA -0.889 53.121 54.000 0.017 0.000 1.071 125 D CB 0.606 41.415 40.800 0.014 0.000 1.183 125 D HN 0.203 nan 8.370 nan 0.000 0.613 126 R N -0.014 120.218 120.500 -0.447 0.000 2.096 126 R HA -0.185 4.156 4.340 0.001 0.000 0.240 126 R C 1.680 177.648 176.300 -0.554 0.000 1.139 126 R CA 1.819 57.451 56.100 -0.780 0.000 0.952 126 R CB -0.266 29.939 30.300 -0.157 0.000 0.854 126 R HN 0.664 nan 8.270 nan 0.000 0.436 127 E N 0.150 120.161 120.200 -0.315 0.000 2.051 127 E HA -0.099 4.251 4.350 0.001 0.000 0.192 127 E C 0.448 176.874 176.600 -0.290 0.000 0.991 127 E CA 0.936 57.189 56.400 -0.244 0.000 0.799 127 E CB -1.018 28.586 29.700 -0.160 0.000 0.748 127 E HN 0.145 nan 8.360 nan 0.000 0.449 128 T N 2.669 117.007 114.554 -0.359 0.000 2.792 128 T HA 0.205 4.556 4.350 0.001 0.000 0.286 128 T C 1.120 175.607 174.700 -0.355 0.000 0.970 128 T CA 0.709 62.553 62.100 -0.426 0.000 1.187 128 T CB 0.195 68.628 68.868 -0.725 0.000 0.915 128 T HN 0.325 nan 8.240 nan 0.000 0.529 129 L N 0.958 122.142 121.223 -0.065 0.000 2.462 129 L HA -0.145 4.196 4.340 0.001 0.000 0.463 129 L C 0.677 177.499 176.870 -0.082 0.000 0.716 129 L CA 0.434 55.311 54.840 0.061 0.000 2.997 129 L CB -1.069 40.998 42.059 0.014 0.000 0.811 129 L HN 0.525 nan 8.230 nan 0.000 0.710 130 L N 3.074 124.157 121.223 -0.232 0.000 2.382 130 L HA 0.190 4.530 4.340 0.001 0.000 0.259 130 L C 0.145 176.775 176.870 -0.400 0.000 1.291 130 L CA 1.091 55.712 54.840 -0.366 0.000 1.176 130 L CB -0.107 41.714 42.059 -0.397 0.000 1.373 130 L HN 0.316 nan 8.230 nan 0.000 0.426 131 Q N 1.159 120.649 119.800 -0.518 0.000 2.331 131 Q HA 0.506 4.846 4.340 0.001 0.000 0.272 131 Q C -0.197 175.544 176.000 -0.431 0.000 1.062 131 Q CA -0.771 54.677 55.803 -0.592 0.000 0.806 131 Q CB 2.730 30.857 28.738 -1.018 0.000 1.312 131 Q HN 0.559 nan 8.270 nan 0.000 0.431 132 A N 0.921 123.580 122.820 -0.267 0.000 2.587 132 A HA 0.337 4.658 4.320 0.001 0.000 0.235 132 A C 1.274 178.825 177.584 -0.055 0.000 1.044 132 A CA 1.461 53.413 52.037 -0.142 0.000 0.754 132 A CB -0.644 18.289 19.000 -0.111 0.000 0.968 132 A HN 1.119 nan 8.150 nan 0.000 0.509 133 G N 0.787 109.598 108.800 0.019 0.000 2.383 133 G HA2 -0.245 3.715 3.960 0.001 0.000 0.229 133 G HA3 -0.245 3.715 3.960 0.001 0.000 0.229 133 G C 0.201 175.226 174.900 0.209 0.000 1.089 133 G CA 0.375 45.541 45.100 0.109 0.000 0.640 133 G HN 0.882 nan 8.290 nan 0.000 0.510 134 Y N 2.514 122.793 120.300 -0.036 0.000 2.511 134 Y HA 0.489 5.039 4.550 0.000 0.000 0.332 134 Y C 1.288 177.185 175.900 -0.006 0.000 1.177 134 Y CA -0.239 57.843 58.100 -0.030 0.000 1.422 134 Y CB 0.528 38.956 38.460 -0.054 0.000 1.271 134 Y HN 0.206 nan 8.280 nan 0.000 0.550 135 K N 1.757 122.226 120.400 0.114 0.000 2.110 135 K HA 0.686 5.006 4.320 0.001 0.000 0.263 135 K C 0.275 176.893 176.600 0.030 0.000 0.975 135 K CA -0.637 55.692 56.287 0.070 0.000 0.895 135 K CB 1.516 34.039 32.500 0.038 0.000 1.060 135 K HN 0.837 nan 8.250 nan 0.000 0.448 136 G N 0.826 109.575 108.800 -0.085 0.000 2.714 136 G HA2 0.526 4.487 3.960 0.001 0.000 0.292 136 G HA3 0.526 4.487 3.960 0.001 0.000 0.292 136 G C -1.422 173.152 174.900 -0.543 0.000 1.308 136 G CA -0.664 44.109 45.100 -0.544 0.000 0.964 136 G HN 0.514 nan 8.290 nan 0.000 0.484 137 R N -0.597 119.574 120.500 -0.549 0.000 2.637 137 R HA 0.676 5.017 4.340 0.001 0.000 0.291 137 R C -1.573 174.578 176.300 -0.248 0.000 0.963 137 R CA -0.447 55.506 56.100 -0.244 0.000 0.901 137 R CB 2.104 32.383 30.300 -0.034 0.000 1.160 137 R HN 0.324 nan 8.270 nan 0.000 0.457 138 V N 2.954 122.825 119.914 -0.071 0.000 2.656 138 V HA 0.516 4.636 4.120 0.001 0.000 0.307 138 V C -0.538 175.580 176.094 0.040 0.000 1.051 138 V CA -0.600 61.742 62.300 0.070 0.000 0.893 138 V CB 2.134 34.086 31.823 0.214 0.000 0.999 138 V HN 1.022 nan 8.190 nan 0.000 0.426 139 T N 0.570 115.152 114.554 0.047 0.000 2.900 139 T HA 0.956 5.306 4.350 0.001 0.000 0.295 139 T C -0.246 174.430 174.700 -0.039 0.000 1.044 139 T CA -0.309 61.767 62.100 -0.041 0.000 0.995 139 T CB 2.098 70.920 68.868 -0.077 0.000 1.072 139 T HN 1.433 nan 8.240 nan 0.000 0.473 140 G N -0.077 108.623 108.800 -0.167 0.000 2.328 140 G HA2 0.419 4.379 3.960 0.001 0.000 0.295 140 G HA3 0.419 4.379 3.960 0.001 0.000 0.295 140 G C -1.802 172.925 174.900 -0.288 0.000 1.413 140 G CA -0.980 44.039 45.100 -0.136 0.000 0.817 140 G HN 0.684 nan 8.290 nan 0.000 0.546 141 W N 1.060 122.348 121.300 -0.020 0.000 3.015 141 W HA 0.505 5.165 4.660 0.000 0.000 0.429 141 W C 1.316 177.818 176.519 -0.028 0.000 0.976 141 W CA -0.048 57.276 57.345 -0.036 0.000 2.086 141 W CB 0.804 30.228 29.460 -0.061 0.000 1.125 141 W HN 0.822 nan 8.180 nan 0.000 0.721 142 G N 0.879 109.760 108.800 0.135 0.000 2.683 142 G HA2 -0.031 3.930 3.960 0.001 0.000 0.260 142 G HA3 -0.031 3.930 3.960 0.001 0.000 0.260 142 G C -0.133 174.816 174.900 0.081 0.000 1.238 142 G CA -0.497 44.660 45.100 0.095 0.000 0.934 142 G HN 0.106 nan 8.290 nan 0.000 0.534 143 N N -1.514 117.224 118.700 0.063 0.000 2.416 143 N HA 0.095 4.835 4.740 0.001 0.000 0.246 143 N C 1.510 177.047 175.510 0.043 0.000 1.260 143 N CA -0.144 52.937 53.050 0.052 0.000 0.897 143 N CB 0.632 39.144 38.487 0.042 0.000 1.110 143 N HN 0.312 nan 8.380 nan 0.000 0.439 144 L N 0.702 121.947 121.223 0.037 0.000 2.446 144 L HA 0.141 4.481 4.340 0.001 0.000 0.219 144 L C 0.396 177.282 176.870 0.027 0.000 1.116 144 L CA 0.645 55.502 54.840 0.027 0.000 0.844 144 L CB -0.332 41.740 42.059 0.023 0.000 0.970 144 L HN 0.604 nan 8.230 nan 0.000 0.457 145 K N -1.997 118.419 120.400 0.028 0.000 2.507 145 K HA 0.147 4.467 4.320 0.001 0.000 0.284 145 K C 0.291 176.907 176.600 0.025 0.000 1.038 145 K CA -0.782 55.520 56.287 0.025 0.000 0.903 145 K CB 0.944 33.457 32.500 0.020 0.000 1.531 145 K HN -0.341 nan 8.250 nan 0.000 0.430 146 E N 0.820 121.034 120.200 0.022 0.000 2.245 146 E HA -0.242 4.109 4.350 0.001 0.000 0.217 146 E C 1.121 177.733 176.600 0.021 0.000 1.069 146 E CA 2.582 58.994 56.400 0.021 0.000 0.877 146 E CB -0.037 29.672 29.700 0.016 0.000 0.757 146 E HN 0.433 nan 8.360 nan 0.000 0.464 147 V N -0.187 119.732 119.914 0.007 0.000 3.431 147 V HA 0.094 4.215 4.120 0.001 0.000 0.253 147 V C 2.323 178.424 176.094 0.012 0.000 1.184 147 V CA 0.816 63.121 62.300 0.009 0.000 1.104 147 V CB -0.073 31.753 31.823 0.005 0.000 0.799 147 V HN 0.383 nan 8.190 nan 0.000 0.462 148 G N 1.416 110.222 108.800 0.010 0.000 2.721 148 G HA2 -0.297 3.663 3.960 0.001 0.000 0.218 148 G HA3 -0.297 3.663 3.960 0.001 0.000 0.218 148 G C 1.095 176.005 174.900 0.016 0.000 1.265 148 G CA 1.453 46.560 45.100 0.012 0.000 0.796 148 G HN 0.645 nan 8.290 nan 0.000 0.620 149 K N -0.355 120.054 120.400 0.016 0.000 2.344 149 K HA 0.476 4.796 4.320 0.001 0.000 0.260 149 K C 1.534 178.147 176.600 0.023 0.000 0.988 149 K CA 0.772 57.070 56.287 0.018 0.000 0.909 149 K CB -0.802 31.707 32.500 0.016 0.000 0.968 149 K HN 2.076 nan 8.250 nan 0.000 0.505 150 G N -0.590 108.225 108.800 0.026 0.000 2.157 150 G HA2 -0.222 3.738 3.960 0.001 0.000 0.248 150 G HA3 -0.222 3.738 3.960 0.001 0.000 0.248 150 G C 0.113 175.038 174.900 0.042 0.000 0.979 150 G CA 0.532 45.650 45.100 0.030 0.000 0.650 150 G HN 0.813 nan 8.290 nan 0.000 0.529 151 Q N 1.330 121.158 119.800 0.047 0.000 2.303 151 Q HA 0.443 4.783 4.340 0.001 0.000 0.257 151 Q C -1.976 174.078 176.000 0.090 0.000 0.941 151 Q CA -1.688 54.158 55.803 0.070 0.000 0.931 151 Q CB 1.739 30.514 28.738 0.062 0.000 1.215 151 Q HN 0.330 nan 8.270 nan 0.000 0.437 152 P HA -0.028 nan 4.420 nan 0.000 0.271 152 P C -0.018 177.414 177.300 0.221 0.000 1.216 152 P CA 0.050 63.224 63.100 0.122 0.000 0.771 152 P CB 1.480 33.222 31.700 0.070 0.000 0.864 153 S N 2.288 118.081 115.700 0.154 0.000 2.414 153 S HA 0.032 4.502 4.470 0.001 0.000 0.227 153 S C 1.096 175.881 174.600 0.308 0.000 1.022 153 S CA 0.562 58.871 58.200 0.183 0.000 0.958 153 S CB -0.668 62.587 63.200 0.092 0.000 0.797 153 S HN 0.537 nan 8.310 nan 0.000 0.493 154 V N -0.412 119.566 119.914 0.108 0.000 2.864 154 V HA 0.717 4.838 4.120 0.001 0.000 0.314 154 V C -0.275 175.373 176.094 -0.743 0.000 1.073 154 V CA -1.576 60.619 62.300 -0.175 0.000 0.956 154 V CB 1.360 32.951 31.823 -0.387 0.000 1.023 154 V HN 0.310 nan 8.190 nan 0.000 0.435 155 L N 3.776 124.155 121.223 -1.407 0.000 2.615 155 L HA 0.226 4.566 4.340 0.001 0.000 0.284 155 L C 0.278 176.693 176.870 -0.759 0.000 1.237 155 L CA 1.243 55.135 54.840 -1.579 0.000 0.905 155 L CB -0.100 41.371 42.059 -0.980 0.000 1.149 155 L HN 0.872 nan 8.230 nan 0.000 0.499 156 Q N 3.662 123.092 119.800 -0.616 0.000 2.215 156 Q HA 0.620 4.961 4.340 0.001 0.000 0.256 156 Q C -0.946 174.920 176.000 -0.225 0.000 0.972 156 Q CA -0.464 55.153 55.803 -0.310 0.000 0.889 156 Q CB 2.182 30.798 28.738 -0.203 0.000 1.281 156 Q HN 0.601 nan 8.270 nan 0.000 0.456 157 V N 0.771 120.606 119.914 -0.131 0.000 3.007 157 V HA 0.815 4.936 4.120 0.001 0.000 0.311 157 V C -1.598 174.481 176.094 -0.026 0.000 1.120 157 V CA -0.670 61.579 62.300 -0.085 0.000 0.980 157 V CB 2.453 34.220 31.823 -0.094 0.000 1.033 157 V HN 0.513 nan 8.190 nan 0.000 0.429 158 V N 5.529 125.447 119.914 0.006 0.000 2.924 158 V HA 0.599 4.720 4.120 0.001 0.000 0.300 158 V C -1.471 174.658 176.094 0.059 0.000 1.227 158 V CA -0.710 61.623 62.300 0.055 0.000 0.954 158 V CB 2.656 34.532 31.823 0.090 0.000 1.055 158 V HN 0.991 nan 8.190 nan 0.000 0.429 159 N N 6.464 125.220 118.700 0.093 0.000 2.422 159 N HA 0.631 5.371 4.740 0.001 0.000 0.266 159 N C -1.100 174.463 175.510 0.087 0.000 1.007 159 N CA -0.175 52.916 53.050 0.069 0.000 0.941 159 N CB 1.917 40.462 38.487 0.096 0.000 1.115 159 N HN 0.566 nan 8.380 nan 0.000 0.492 160 L N 2.902 124.116 121.223 -0.014 0.000 2.362 160 L HA 0.582 4.922 4.340 0.001 0.000 0.271 160 L C -2.308 174.494 176.870 -0.112 0.000 1.002 160 L CA -2.004 52.748 54.840 -0.146 0.000 0.818 160 L CB 2.741 44.819 42.059 0.031 0.000 1.298 160 L HN 0.233 nan 8.230 nan 0.000 0.420 161 P HA 0.278 nan 4.420 nan 0.000 0.284 161 P C -0.577 176.709 177.300 -0.022 0.000 1.253 161 P CA -0.332 62.705 63.100 -0.105 0.000 0.800 161 P CB 1.356 32.958 31.700 -0.163 0.000 0.961 162 I N 2.055 122.645 120.570 0.033 0.000 2.634 162 I HA 0.113 4.284 4.170 0.001 0.000 0.284 162 I C 0.595 176.662 176.117 -0.084 0.000 1.124 162 I CA -0.362 60.923 61.300 -0.023 0.000 1.417 162 I CB 0.759 38.687 38.000 -0.120 0.000 1.396 162 I HN 0.048 nan 8.210 nan 0.000 0.571 163 V N 5.805 125.646 119.914 -0.121 0.000 2.547 163 V HA 0.172 4.292 4.120 0.001 0.000 0.299 163 V C 0.043 176.035 176.094 -0.170 0.000 1.040 163 V CA -0.864 61.298 62.300 -0.230 0.000 0.913 163 V CB 1.655 33.147 31.823 -0.551 0.000 0.992 163 V HN 0.684 nan 8.190 nan 0.000 0.449 164 E N 3.228 123.336 120.200 -0.153 0.000 2.415 164 E HA 0.029 4.379 4.350 0.001 0.000 0.263 164 E C 1.066 177.612 176.600 -0.090 0.000 0.995 164 E CA -0.067 56.271 56.400 -0.104 0.000 0.915 164 E CB 0.831 30.485 29.700 -0.077 0.000 0.951 164 E HN 0.550 nan 8.360 nan 0.000 0.449 165 R N 4.756 125.220 120.500 -0.061 0.000 2.133 165 R HA -0.191 4.149 4.340 0.001 0.000 0.245 165 R C -0.848 175.429 176.300 -0.038 0.000 1.137 165 R CA 2.058 58.132 56.100 -0.043 0.000 0.947 165 R CB -0.928 29.354 30.300 -0.030 0.000 0.865 165 R HN 0.391 nan 8.270 nan 0.000 0.437 166 P HA -0.105 nan 4.420 nan 0.000 0.216 166 P C 1.410 178.710 177.300 0.000 0.000 1.153 166 P CA 1.076 64.167 63.100 -0.015 0.000 0.848 166 P CB 0.016 31.708 31.700 -0.014 0.000 0.787 167 V N -0.475 119.433 119.914 -0.010 0.000 2.295 167 V HA -0.295 3.825 4.120 0.001 0.000 0.246 167 V C 2.653 178.784 176.094 0.061 0.000 1.049 167 V CA 2.056 64.368 62.300 0.020 0.000 1.024 167 V CB -1.470 30.332 31.823 -0.034 0.000 0.648 167 V HN 0.275 nan 8.190 nan 0.000 0.447 168 c N 0.437 119.029 118.600 -0.014 0.000 2.413 168 c HA -0.176 4.395 4.570 0.001 0.000 0.276 168 c C 2.881 177.035 174.090 0.106 0.000 1.236 168 c CA 1.372 57.739 56.329 0.064 0.000 1.735 168 c CB -1.061 41.446 42.510 -0.006 0.000 2.031 168 c HN 0.538 nan 8.230 nan 0.000 0.474 169 K N 0.168 120.585 120.400 0.028 0.000 2.152 169 K HA -0.152 4.168 4.320 0.001 0.000 0.206 169 K C 1.416 178.043 176.600 0.044 0.000 1.048 169 K CA 1.637 57.932 56.287 0.012 0.000 0.933 169 K CB -0.438 32.053 32.500 -0.015 0.000 0.721 169 K HN 0.579 nan 8.250 nan 0.000 0.447 170 D N 0.462 120.901 120.400 0.065 0.000 2.264 170 D HA -0.094 4.546 4.640 0.001 0.000 0.208 170 D C 1.850 178.196 176.300 0.076 0.000 0.966 170 D CA 1.236 55.275 54.000 0.066 0.000 0.864 170 D CB 0.049 40.894 40.800 0.074 0.000 0.933 170 D HN 0.237 nan 8.370 nan 0.000 0.499 171 S N -1.615 114.157 115.700 0.120 0.000 2.535 171 S HA 0.074 4.544 4.470 0.001 0.000 0.214 171 S C 0.873 175.508 174.600 0.058 0.000 0.980 171 S CA -0.135 58.118 58.200 0.088 0.000 0.907 171 S CB 0.624 63.905 63.200 0.134 0.000 0.790 171 S HN 0.074 nan 8.310 nan 0.000 0.510 172 T N 1.198 115.803 114.554 0.085 0.000 2.883 172 T HA 0.550 4.900 4.350 0.001 0.000 0.296 172 T C 0.091 174.821 174.700 0.051 0.000 1.117 172 T CA -0.933 61.215 62.100 0.079 0.000 1.006 172 T CB 1.789 70.789 68.868 0.220 0.000 1.191 172 T HN 0.400 nan 8.240 nan 0.000 0.508 173 R N 1.466 121.997 120.500 0.052 0.000 2.437 173 R HA 0.404 4.744 4.340 0.001 0.000 0.257 173 R C -0.209 176.119 176.300 0.047 0.000 0.927 173 R CA -0.360 55.764 56.100 0.040 0.000 1.078 173 R CB -0.191 30.133 30.300 0.040 0.000 1.161 173 R HN 0.323 nan 8.270 nan 0.000 0.529 174 I N 2.198 122.810 120.570 0.070 0.000 2.474 174 I HA 0.118 4.288 4.170 0.001 0.000 0.287 174 I C 0.552 176.655 176.117 -0.024 0.000 1.048 174 I CA -0.715 60.630 61.300 0.074 0.000 1.383 174 I CB 1.215 39.335 38.000 0.200 0.000 1.412 174 I HN 0.113 nan 8.210 nan 0.000 0.531 175 R N 7.196 127.677 120.500 -0.032 0.000 2.459 175 R HA 0.207 4.547 4.340 0.001 0.000 0.301 175 R C -0.552 175.677 176.300 -0.119 0.000 1.286 175 R CA -0.172 55.888 56.100 -0.067 0.000 1.046 175 R CB -0.348 29.919 30.300 -0.054 0.000 1.071 175 R HN 0.562 nan 8.270 nan 0.000 0.512 176 I N 4.303 124.765 120.570 -0.180 0.000 2.556 176 I HA -0.023 4.147 4.170 0.001 0.000 0.284 176 I C 1.181 177.210 176.117 -0.146 0.000 1.114 176 I CA 0.308 61.457 61.300 -0.251 0.000 1.418 176 I CB 1.181 38.984 38.000 -0.328 0.000 1.394 176 I HN 0.620 nan 8.210 nan 0.000 0.552 177 T N 0.664 115.144 114.554 -0.122 0.000 2.937 177 T HA 0.236 4.586 4.350 0.001 0.000 0.283 177 T C 0.576 175.249 174.700 -0.044 0.000 1.012 177 T CA -0.817 61.238 62.100 -0.076 0.000 0.997 177 T CB 1.663 70.489 68.868 -0.071 0.000 1.136 177 T HN 0.457 nan 8.240 nan 0.000 0.551 178 D N 0.450 120.830 120.400 -0.033 0.000 2.363 178 D HA 0.015 4.655 4.640 0.001 0.000 0.226 178 D C 0.637 176.935 176.300 -0.003 0.000 1.020 178 D CA 0.353 54.346 54.000 -0.011 0.000 0.892 178 D CB -0.055 40.724 40.800 -0.035 0.000 0.900 178 D HN 0.432 nan 8.370 nan 0.000 0.531 179 N N 0.552 119.251 118.700 -0.002 0.000 2.276 179 N HA 0.086 4.826 4.740 0.001 0.000 0.212 179 N C 0.385 175.975 175.510 0.134 0.000 1.127 179 N CA 0.148 53.214 53.050 0.027 0.000 0.834 179 N CB 0.425 38.891 38.487 -0.034 0.000 1.014 179 N HN 0.389 nan 8.380 nan 0.000 0.491 180 M N -1.496 118.200 119.600 0.159 0.000 2.682 180 M HA 0.583 5.063 4.480 0.001 0.000 0.272 180 M C -1.643 174.778 176.300 0.201 0.000 1.232 180 M CA -1.085 54.292 55.300 0.130 0.000 0.849 180 M CB 2.267 34.850 32.600 -0.028 0.000 1.695 180 M HN -0.145 nan 8.290 nan 0.000 0.481 181 F N -0.833 119.138 119.950 0.035 0.000 2.692 181 F HA 0.964 5.491 4.527 0.000 0.000 0.320 181 F C -1.596 174.235 175.800 0.053 0.000 1.123 181 F CA -0.963 57.022 58.000 -0.025 0.000 0.961 181 F CB 1.033 39.958 39.000 -0.125 0.000 1.383 181 F HN 0.837 nan 8.300 nan 0.000 0.483 182 c N 1.099 119.864 118.600 0.275 0.000 2.771 182 c HA 1.033 5.603 4.570 0.001 0.000 0.333 182 c C -0.211 174.007 174.090 0.213 0.000 1.267 182 c CA -0.409 56.074 56.329 0.256 0.000 1.721 182 c CB 1.043 43.666 42.510 0.188 0.000 2.222 182 c HN 1.191 nan 8.230 nan 0.000 0.485 183 A N 0.154 123.111 122.820 0.229 0.000 2.566 183 A HA 0.742 5.062 4.320 0.001 0.000 0.297 183 A C -1.790 175.931 177.584 0.229 0.000 1.059 183 A CA -0.392 51.722 52.037 0.127 0.000 0.691 183 A CB 0.533 19.542 19.000 0.015 0.000 1.282 183 A HN 0.717 nan 8.150 nan 0.000 0.401 184 Y N 0.996 121.457 120.300 0.268 0.000 2.374 184 Y HA 0.407 4.957 4.550 0.001 0.000 0.322 184 Y C 1.529 177.572 175.900 0.239 0.000 1.275 184 Y CA -0.237 57.992 58.100 0.215 0.000 1.307 184 Y CB 1.178 39.715 38.460 0.130 0.000 1.282 184 Y HN 0.771 nan 8.280 nan 0.000 0.509 185 K N -0.398 120.232 120.400 0.383 0.000 2.186 185 K HA 0.027 4.348 4.320 0.001 0.000 0.202 185 K C -0.328 176.354 176.600 0.138 0.000 1.052 185 K CA 0.323 56.755 56.287 0.241 0.000 0.965 185 K CB -0.118 32.506 32.500 0.206 0.000 0.746 185 K HN 0.238 nan 8.250 nan 0.000 0.457 186 K N 1.825 122.037 120.400 -0.314 0.000 5.074 186 K HA -0.180 4.141 4.320 0.001 0.000 0.601 186 K C -0.301 175.939 176.600 -0.600 0.000 1.794 186 K CA 0.967 56.903 56.287 -0.585 0.000 1.326 186 K CB -0.318 31.508 32.500 -1.124 0.000 1.856 186 K HN 0.507 nan 8.250 nan 0.000 0.271 187 R N 1.264 121.594 120.500 -0.283 0.000 2.797 187 R HA 0.881 5.221 4.340 0.001 0.000 0.251 187 R C 0.539 176.869 176.300 0.050 0.000 1.107 187 R CA -0.358 55.697 56.100 -0.075 0.000 1.084 187 R CB 1.150 31.434 30.300 -0.027 0.000 1.205 187 R HN 1.458 nan 8.270 nan 0.000 0.515 188 G N -0.017 108.875 108.800 0.154 0.000 2.801 188 G HA2 0.308 4.268 3.960 0.001 0.000 0.648 188 G HA3 0.308 4.268 3.960 0.001 0.000 0.648 188 G C -1.842 173.201 174.900 0.239 0.000 1.415 188 G CA -0.150 45.066 45.100 0.194 0.000 0.887 188 G HN 0.878 nan 8.290 nan 0.000 0.627 189 D N -0.172 120.330 120.400 0.170 0.000 2.653 189 D HA 0.767 5.408 4.640 0.001 0.000 0.258 189 D C 0.075 176.464 176.300 0.148 0.000 1.252 189 D CA 0.535 54.638 54.000 0.171 0.000 0.777 189 D CB 1.992 42.871 40.800 0.132 0.000 1.339 189 D HN 1.179 nan 8.370 nan 0.000 0.422 190 A N 0.424 123.348 122.820 0.173 0.000 2.293 190 A HA 0.664 4.984 4.320 0.001 0.000 0.302 190 A C 0.001 177.648 177.584 0.105 0.000 1.119 190 A CA -0.344 51.785 52.037 0.152 0.000 0.823 190 A CB 0.599 19.729 19.000 0.216 0.000 1.097 190 A HN 0.614 nan 8.150 nan 0.000 0.491 191 c N -0.405 118.251 118.600 0.092 0.000 2.656 191 c HA 0.514 5.084 4.570 0.001 0.000 0.404 191 c C 1.966 176.110 174.090 0.089 0.000 1.423 191 c CA -0.090 56.289 56.329 0.083 0.000 1.784 191 c CB 1.507 44.058 42.510 0.068 0.000 2.093 191 c HN 1.108 nan 8.230 nan 0.000 0.492 192 E N 0.836 121.085 120.200 0.082 0.000 2.110 192 E HA -0.067 4.283 4.350 0.001 0.000 0.193 192 E C 1.997 178.636 176.600 0.064 0.000 0.988 192 E CA 1.918 58.359 56.400 0.068 0.000 0.804 192 E CB -0.604 29.113 29.700 0.029 0.000 0.745 192 E HN 0.854 nan 8.360 nan 0.000 0.458 193 G N -0.002 108.832 108.800 0.056 0.000 2.509 193 G HA2 -0.191 3.770 3.960 0.001 0.000 0.218 193 G HA3 -0.191 3.770 3.960 0.001 0.000 0.218 193 G C 0.916 175.857 174.900 0.069 0.000 1.124 193 G CA 0.834 45.965 45.100 0.052 0.000 0.776 193 G HN 0.239 nan 8.290 nan 0.000 0.547 194 D N 0.477 120.926 120.400 0.082 0.000 2.339 194 D HA 0.077 4.717 4.640 0.001 0.000 0.217 194 D C 0.865 177.224 176.300 0.098 0.000 1.050 194 D CA 0.077 54.135 54.000 0.096 0.000 0.856 194 D CB 0.305 41.167 40.800 0.103 0.000 0.922 194 D HN 0.075 nan 8.370 nan 0.000 0.518 195 S N -0.247 115.504 115.700 0.085 0.000 2.558 195 S HA 0.262 4.733 4.470 0.001 0.000 0.293 195 S C 1.612 176.236 174.600 0.040 0.000 1.292 195 S CA 0.801 59.054 58.200 0.087 0.000 1.063 195 S CB 0.989 64.246 63.200 0.096 0.000 0.831 195 S HN 0.502 nan 8.310 nan 0.000 0.499 196 G N 2.143 110.981 108.800 0.063 0.000 2.253 196 G HA2 -0.196 3.764 3.960 0.001 0.000 0.251 196 G HA3 -0.196 3.764 3.960 0.001 0.000 0.251 196 G C 0.447 175.421 174.900 0.124 0.000 0.998 196 G CA -0.040 45.097 45.100 0.062 0.000 0.621 196 G HN 1.144 nan 8.290 nan 0.000 0.524 197 G N 1.099 109.986 108.800 0.146 0.000 2.606 197 G HA2 0.565 4.525 3.960 0.001 0.000 0.252 197 G HA3 0.565 4.525 3.960 0.001 0.000 0.252 197 G C -1.787 173.256 174.900 0.239 0.000 1.206 197 G CA -0.082 45.128 45.100 0.183 0.000 0.861 197 G HN 0.404 nan 8.290 nan 0.000 0.561 198 P HA 0.309 nan 4.420 nan 0.000 0.284 198 P C -1.444 176.064 177.300 0.345 0.000 1.258 198 P CA -0.528 62.749 63.100 0.294 0.000 0.824 198 P CB 1.538 33.397 31.700 0.265 0.000 1.038 199 F N 3.984 124.074 119.950 0.232 0.000 2.366 199 F HA 0.372 4.899 4.527 0.000 0.000 0.366 199 F C -0.639 175.284 175.800 0.205 0.000 1.096 199 F CA -0.765 57.353 58.000 0.197 0.000 1.060 199 F CB 0.713 39.805 39.000 0.153 0.000 1.282 199 F HN 0.156 nan 8.300 nan 0.000 0.450 200 V N 4.393 124.291 119.914 -0.027 0.000 2.732 200 V HA 0.717 4.837 4.120 0.001 0.000 0.310 200 V C -0.684 175.503 176.094 0.155 0.000 1.053 200 V CA -0.824 61.571 62.300 0.159 0.000 0.957 200 V CB 2.033 34.019 31.823 0.272 0.000 1.018 200 V HN 0.774 nan 8.190 nan 0.000 0.452 201 M N 2.978 122.749 119.600 0.285 0.000 2.386 201 M HA 0.504 4.984 4.480 0.001 0.000 0.293 201 M C -0.866 175.444 176.300 0.016 0.000 1.120 201 M CA -0.539 54.849 55.300 0.148 0.000 0.909 201 M CB 2.603 35.265 32.600 0.103 0.000 1.661 201 M HN 0.800 nan 8.290 nan 0.000 0.452 202 K N 1.381 121.532 120.400 -0.415 0.000 2.258 202 K HA 0.341 4.662 4.320 0.001 0.000 0.284 202 K C 0.321 176.731 176.600 -0.317 0.000 1.051 202 K CA -0.081 55.753 56.287 -0.755 0.000 0.923 202 K CB 1.472 33.145 32.500 -1.379 0.000 1.046 202 K HN 0.751 nan 8.250 nan 0.000 0.474 203 S N 3.643 119.266 115.700 -0.128 0.000 2.163 203 S HA -0.142 4.328 4.470 0.001 0.000 0.151 203 S C 0.641 175.170 174.600 -0.118 0.000 1.382 203 S CA 1.237 59.397 58.200 -0.067 0.000 2.383 203 S CB -0.272 62.977 63.200 0.081 0.000 0.325 203 S HN 1.005 nan 8.310 nan 0.000 0.349 204 N N 2.327 121.030 118.700 0.005 0.000 2.139 204 N HA -0.355 4.385 4.740 0.001 0.000 0.233 204 N C 0.164 175.676 175.510 0.003 0.000 1.321 204 N CA 1.778 54.840 53.050 0.021 0.000 0.801 204 N CB -2.815 35.709 38.487 0.061 0.000 1.254 204 N HN 0.964 nan 8.380 nan 0.000 0.625 205 N N -2.896 115.781 118.700 -0.039 0.000 2.701 205 N HA -0.359 4.381 4.740 0.001 0.000 0.250 205 N C -0.918 174.515 175.510 -0.128 0.000 1.046 205 N CA 0.753 53.738 53.050 -0.108 0.000 0.733 205 N CB -1.014 37.419 38.487 -0.089 0.000 0.973 205 N HN 0.618 nan 8.380 nan 0.000 0.541 206 R N -0.767 119.682 120.500 -0.084 0.000 2.643 206 R HA 0.389 4.729 4.340 0.001 0.000 0.272 206 R C -0.686 175.484 176.300 -0.217 0.000 0.995 206 R CA -0.589 55.438 56.100 -0.120 0.000 1.032 206 R CB 0.651 30.826 30.300 -0.208 0.000 1.126 206 R HN 0.199 nan 8.270 nan 0.000 0.505 207 W N 1.466 122.658 121.300 -0.181 0.000 2.351 207 W HA 0.288 4.949 4.660 0.000 0.000 0.311 207 W C -0.533 175.719 176.519 -0.445 0.000 1.168 207 W CA -0.009 57.225 57.345 -0.185 0.000 1.200 207 W CB 0.571 29.946 29.460 -0.142 0.000 1.221 207 W HN 0.394 nan 8.180 nan 0.000 0.519 208 Y N 1.276 121.606 120.300 0.050 0.000 2.409 208 Y HA 0.234 4.784 4.550 0.000 0.000 0.339 208 Y C 0.266 176.187 175.900 0.035 0.000 1.033 208 Y CA -1.197 56.901 58.100 -0.004 0.000 1.094 208 Y CB 1.757 40.223 38.460 0.010 0.000 1.210 208 Y HN 0.279 nan 8.280 nan 0.000 0.456 209 Q N 3.510 123.401 119.800 0.152 0.000 2.441 209 Q HA 0.189 4.529 4.340 0.001 0.000 0.234 209 Q C 0.154 176.329 176.000 0.292 0.000 1.078 209 Q CA -0.432 55.479 55.803 0.180 0.000 0.907 209 Q CB 0.562 29.358 28.738 0.098 0.000 1.269 209 Q HN 0.781 nan 8.270 nan 0.000 0.502 210 M N 1.258 121.085 119.600 0.377 0.000 2.288 210 M HA 0.188 4.668 4.480 0.001 0.000 0.266 210 M C 0.891 177.456 176.300 0.440 0.000 1.072 210 M CA 0.715 56.230 55.300 0.359 0.000 1.132 210 M CB -0.426 32.361 32.600 0.312 0.000 1.386 210 M HN 0.525 nan 8.290 nan 0.000 0.432 211 G N -0.183 108.941 108.800 0.540 0.000 2.766 211 G HA2 0.730 4.690 3.960 0.001 0.000 0.288 211 G HA3 0.730 4.690 3.960 0.001 0.000 0.288 211 G C -1.421 173.707 174.900 0.381 0.000 1.408 211 G CA -0.660 44.679 45.100 0.397 0.000 0.852 211 G HN 0.142 nan 8.290 nan 0.000 0.487 212 I N 0.604 121.347 120.570 0.288 0.000 2.466 212 I HA 0.254 4.424 4.170 0.001 0.000 0.289 212 I C -0.073 176.175 176.117 0.219 0.000 1.026 212 I CA -1.033 60.429 61.300 0.270 0.000 1.078 212 I CB 2.309 40.427 38.000 0.196 0.000 1.249 212 I HN 0.115 nan 8.210 nan 0.000 0.429 213 V N 4.906 124.960 119.914 0.232 0.000 2.475 213 V HA -0.076 4.044 4.120 0.001 0.000 0.292 213 V C 1.090 177.192 176.094 0.012 0.000 1.003 213 V CA 0.789 63.084 62.300 -0.010 0.000 1.120 213 V CB 0.816 32.696 31.823 0.096 0.000 0.937 213 V HN 0.976 nan 8.190 nan 0.000 0.476 214 S N 4.453 120.105 115.700 -0.080 0.000 2.566 214 S HA 0.128 4.599 4.470 0.001 0.000 0.234 214 S C 0.014 174.708 174.600 0.158 0.000 1.075 214 S CA -0.156 58.120 58.200 0.125 0.000 0.926 214 S CB 0.313 63.583 63.200 0.117 0.000 0.811 214 S HN 0.794 nan 8.310 nan 0.000 0.518 215 W N 1.853 123.036 121.300 -0.195 0.000 2.680 215 W HA 0.593 5.253 4.660 0.000 0.000 0.305 215 W C -0.703 175.614 176.519 -0.336 0.000 1.033 215 W CA -1.248 55.953 57.345 -0.240 0.000 1.242 215 W CB 0.480 29.791 29.460 -0.248 0.000 1.138 215 W HN 0.146 nan 8.180 nan 0.000 0.358 216 G N 4.438 113.350 108.800 0.187 0.000 2.338 216 G HA2 0.587 4.547 3.960 0.001 0.000 0.298 216 G HA3 0.587 4.547 3.960 0.001 0.000 0.298 216 G C -0.611 174.370 174.900 0.135 0.000 1.140 216 G CA -0.400 44.730 45.100 0.050 0.000 0.860 216 G HN 0.278 nan 8.290 nan 0.000 0.470 220 c N 2.257 120.884 118.600 0.046 0.000 2.534 220 c HA 0.515 5.086 4.570 0.001 0.000 0.435 220 c C 1.810 175.924 174.090 0.039 0.000 1.329 220 c CA -0.249 56.105 56.329 0.041 0.000 1.675 220 c CB -1.158 41.378 42.510 0.044 0.000 2.384 220 c HN 0.501 nan 8.230 nan 0.000 0.605 221 R N 0.743 121.259 120.500 0.027 0.000 2.156 221 R HA 0.079 4.419 4.340 0.001 0.000 0.207 221 R C 0.242 176.540 176.300 -0.002 0.000 1.040 221 R CA 0.992 57.100 56.100 0.013 0.000 1.013 221 R CB 0.299 30.609 30.300 0.017 0.000 0.931 221 R HN 0.522 nan 8.270 nan 0.000 0.465 222 D N -2.060 118.334 120.400 -0.010 0.000 2.643 222 D HA 0.425 5.065 4.640 0.001 0.000 0.283 222 D C -1.653 174.598 176.300 -0.082 0.000 1.242 222 D CA 0.144 54.118 54.000 -0.043 0.000 0.863 222 D CB 2.269 43.045 40.800 -0.039 0.000 1.382 222 D HN 0.182 nan 8.370 nan 0.000 0.444 223 G N 1.533 110.250 108.800 -0.138 0.000 2.362 223 G HA2 -0.005 3.955 3.960 0.001 0.000 0.189 223 G HA3 -0.005 3.955 3.960 0.001 0.000 0.189 223 G C 0.255 174.999 174.900 -0.260 0.000 1.374 223 G CA -0.150 44.811 45.100 -0.232 0.000 1.140 223 G HN 0.416 nan 8.290 nan 0.000 0.611 224 K N 0.094 120.292 120.400 -0.337 0.000 2.062 224 K HA 0.152 4.472 4.320 0.001 0.000 0.205 224 K C 0.161 176.320 176.600 -0.736 0.000 1.051 224 K CA 1.100 57.036 56.287 -0.587 0.000 0.941 224 K CB 0.051 32.095 32.500 -0.759 0.000 0.719 224 K HN 0.608 nan 8.250 nan 0.000 0.440 225 Y N -1.589 118.657 120.300 -0.090 0.000 2.581 225 Y HA 0.436 4.986 4.550 0.001 0.000 0.345 225 Y C 0.312 176.090 175.900 -0.203 0.000 1.036 225 Y CA -1.511 56.563 58.100 -0.043 0.000 1.042 225 Y CB 1.777 40.281 38.460 0.074 0.000 1.289 225 Y HN -0.117 nan 8.280 nan 0.000 0.471 226 G N 0.696 109.578 108.800 0.135 0.000 2.451 226 G HA2 0.583 4.543 3.960 0.001 0.000 0.303 226 G HA3 0.583 4.543 3.960 0.001 0.000 0.303 226 G C -1.451 173.500 174.900 0.086 0.000 1.166 226 G CA -0.593 44.441 45.100 -0.111 0.000 0.884 226 G HN 0.494 nan 8.290 nan 0.000 0.514 227 F N 0.265 120.025 119.950 -0.316 0.000 2.444 227 F HA 0.414 4.942 4.527 0.000 0.000 0.342 227 F C -0.772 174.675 175.800 -0.588 0.000 1.121 227 F CA -0.851 56.983 58.000 -0.277 0.000 0.997 227 F CB 1.990 40.917 39.000 -0.123 0.000 1.130 227 F HN 0.256 nan 8.300 nan 0.000 0.454 228 Y N 0.469 120.599 120.300 -0.283 0.000 2.409 228 Y HA 0.281 4.832 4.550 0.000 0.000 0.343 228 Y C 0.313 175.957 175.900 -0.427 0.000 0.973 228 Y CA -1.275 56.525 58.100 -0.500 0.000 1.064 228 Y CB 1.892 39.648 38.460 -1.173 0.000 1.207 228 Y HN 0.411 nan 8.280 nan 0.000 0.452 229 T N 3.283 117.812 114.554 -0.040 0.000 2.799 229 T HA -0.046 4.304 4.350 0.001 0.000 0.296 229 T C -0.100 174.689 174.700 0.149 0.000 0.947 229 T CA -0.116 62.022 62.100 0.064 0.000 1.141 229 T CB -0.335 68.601 68.868 0.113 0.000 0.891 229 T HN 0.451 nan 8.240 nan 0.000 0.533 230 H N 4.631 123.788 119.070 0.145 0.000 3.215 230 H HA 0.085 4.641 4.556 0.000 0.000 0.253 230 H C 1.035 176.517 175.328 0.257 0.000 1.102 230 H CA -0.466 55.776 56.048 0.324 0.000 1.482 230 H CB -0.027 29.908 29.762 0.288 0.000 1.542 230 H HN 0.395 nan 8.280 nan 0.000 0.498 231 V N 6.318 126.513 119.914 0.468 0.000 2.295 231 V HA -0.287 3.833 4.120 0.001 0.000 0.246 231 V C 2.214 178.547 176.094 0.398 0.000 1.049 231 V CA 1.927 64.460 62.300 0.387 0.000 1.024 231 V CB -0.875 31.149 31.823 0.335 0.000 0.648 231 V HN 0.633 nan 8.190 nan 0.000 0.447 232 F N 1.186 121.378 119.950 0.403 0.000 2.134 232 F HA -0.139 4.388 4.527 0.000 0.000 0.299 232 F C 2.570 178.464 175.800 0.157 0.000 1.097 232 F CA 1.560 59.718 58.000 0.263 0.000 1.264 232 F CB -0.346 38.807 39.000 0.255 0.000 1.001 232 F HN -0.052 nan 8.300 nan 0.000 0.479 233 R N 0.485 120.957 120.500 -0.046 0.000 2.159 233 R HA -0.088 4.252 4.340 0.001 0.000 0.237 233 R C 1.723 177.921 176.300 -0.171 0.000 1.131 233 R CA 1.247 57.166 56.100 -0.302 0.000 0.982 233 R CB -0.789 29.286 30.300 -0.374 0.000 0.868 233 R HN 0.394 nan 8.270 nan 0.000 0.453 234 L N -0.153 121.065 121.223 -0.008 0.000 2.769 234 L HA 0.174 4.514 4.340 0.001 0.000 0.240 234 L C 1.967 178.924 176.870 0.144 0.000 1.163 234 L CA -0.131 54.778 54.840 0.114 0.000 0.962 234 L CB 0.078 42.264 42.059 0.212 0.000 1.258 234 L HN -0.019 nan 8.230 nan 0.000 0.513 235 K N 0.809 121.192 120.400 -0.030 0.000 2.103 235 K HA -0.187 4.134 4.320 0.001 0.000 0.207 235 K C 2.296 178.882 176.600 -0.023 0.000 1.048 235 K CA 1.308 57.584 56.287 -0.018 0.000 0.930 235 K CB 0.195 32.639 32.500 -0.094 0.000 0.716 235 K HN 0.010 nan 8.250 nan 0.000 0.444 236 K N -0.321 120.049 120.400 -0.049 0.000 2.063 236 K HA -0.199 4.121 4.320 0.001 0.000 0.208 236 K C 1.405 178.009 176.600 0.007 0.000 1.048 236 K CA 1.761 58.031 56.287 -0.029 0.000 0.928 236 K CB -0.751 31.736 32.500 -0.022 0.000 0.713 236 K HN 0.598 nan 8.250 nan 0.000 0.442 237 W N 0.878 122.128 121.300 -0.084 0.000 2.388 237 W HA -0.018 4.643 4.660 0.001 0.000 0.294 237 W C 1.602 178.041 176.519 -0.133 0.000 1.212 237 W CA 1.132 58.401 57.345 -0.126 0.000 1.271 237 W CB -0.257 29.098 29.460 -0.174 0.000 1.126 237 W HN 0.131 nan 8.180 nan 0.000 0.535 238 I N 0.642 121.127 120.570 -0.142 0.000 2.113 238 I HA -0.383 3.787 4.170 0.001 0.000 0.238 238 I C 2.561 178.379 176.117 -0.498 0.000 1.070 238 I CA 1.922 62.979 61.300 -0.406 0.000 1.332 238 I CB -0.912 37.044 38.000 -0.073 0.000 1.044 238 I HN 0.044 nan 8.210 nan 0.000 0.402 239 Q N 0.504 120.126 119.800 -0.297 0.000 2.135 239 Q HA -0.267 4.074 4.340 0.001 0.000 0.204 239 Q C 2.239 178.041 176.000 -0.330 0.000 0.981 239 Q CA 1.635 57.271 55.803 -0.279 0.000 0.856 239 Q CB -0.148 28.497 28.738 -0.154 0.000 0.902 239 Q HN 0.357 nan 8.270 nan 0.000 0.425 240 K N 0.268 120.472 120.400 -0.326 0.000 2.009 240 K HA -0.187 4.133 4.320 0.001 0.000 0.210 240 K C 1.946 178.316 176.600 -0.384 0.000 1.049 240 K CA 1.526 57.633 56.287 -0.300 0.000 0.929 240 K CB -0.070 32.286 32.500 -0.240 0.000 0.714 240 K HN 0.037 nan 8.250 nan 0.000 0.440 241 V N 1.786 121.334 119.914 -0.610 0.000 2.233 241 V HA -0.292 3.829 4.120 0.001 0.000 0.247 241 V C 2.388 178.145 176.094 -0.562 0.000 1.050 241 V CA 2.026 63.958 62.300 -0.613 0.000 1.010 241 V CB -0.363 30.801 31.823 -1.099 0.000 0.637 241 V HN 0.355 nan 8.190 nan 0.000 0.444 242 I N 0.368 120.433 120.570 -0.842 0.000 2.151 242 I HA -0.323 3.847 4.170 0.001 0.000 0.243 242 I C 2.382 178.283 176.117 -0.360 0.000 1.080 242 I CA 2.424 63.190 61.300 -0.889 0.000 1.339 242 I CB -0.504 36.963 38.000 -0.889 0.000 1.039 242 I HN 0.427 nan 8.210 nan 0.000 0.409 243 D N 0.106 120.325 120.400 -0.301 0.000 2.178 243 D HA -0.258 4.383 4.640 0.001 0.000 0.201 243 D C 2.181 178.371 176.300 -0.184 0.000 0.980 243 D CA 1.207 55.095 54.000 -0.187 0.000 0.842 243 D CB 0.050 40.747 40.800 -0.171 0.000 0.948 243 D HN 0.313 nan 8.370 nan 0.000 0.472 244 Q N -1.638 118.002 119.800 -0.266 0.000 2.376 244 Q HA 0.020 4.360 4.340 0.001 0.000 0.206 244 Q C 0.489 176.126 176.000 -0.606 0.000 0.921 244 Q CA 0.472 56.007 55.803 -0.446 0.000 0.911 244 Q CB 0.221 28.593 28.738 -0.610 0.000 1.032 244 Q HN 0.325 nan 8.270 nan 0.000 0.510 245 F N -0.963 118.953 119.950 -0.057 0.000 2.688 245 F HA 0.400 4.928 4.527 0.002 0.000 0.310 245 F C 0.723 176.693 175.800 0.283 0.000 1.098 245 F CA -0.197 57.870 58.000 0.111 0.000 1.228 245 F CB 1.354 40.420 39.000 0.110 0.000 1.042 245 F HN -0.055 nan 8.300 nan 0.000 0.557 246 G N 0.329 109.347 108.800 0.364 0.000 2.498 246 G HA2 0.499 4.459 3.960 0.001 0.000 0.312 246 G HA3 0.499 4.459 3.960 0.001 0.000 0.312 246 G C -0.592 174.414 174.900 0.177 0.000 1.230 246 G CA -0.673 44.663 45.100 0.393 0.000 0.968 246 G HN 0.224 nan 8.290 nan 0.000 0.481 247 E N 0.000 120.287 120.200 0.146 0.000 2.725 247 E HA 0.000 4.350 4.350 0.001 0.000 0.291 247 E CA 0.000 56.447 56.400 0.077 0.000 0.976 247 E CB 0.000 29.737 29.700 0.062 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440