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 1w8z_1_A DATA FIRST_RESID 3 DATA SEQUENCE VRATYTVIFK NASGLPNGYD NWGWGCTLSY YGGAMIINPQ EGKYGAVSLK DATA SEQUENCE RNSGSFRGGS LRFDMKNEGK VKILVENSEA DEAFEVETIS PSDEYVTYIL DATA SEQUENCE DVDFDLPFDR IDFQDAPGNG DRIWIKNLVH STGSADDFVD PINLHH 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.088 176.094 -0.010 0.000 1.182 3 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 3 V CB 0.000 31.817 31.823 -0.011 0.000 1.184 4 R N 2.960 123.456 120.500 -0.007 0.000 2.458 4 R HA 0.594 4.934 4.340 -0.000 0.000 0.303 4 R C 0.488 176.773 176.300 -0.025 0.000 1.013 4 R CA 0.668 56.766 56.100 -0.003 0.000 1.026 4 R CB 0.798 31.102 30.300 0.007 0.000 0.948 4 R HN 1.586 nan 8.270 nan 0.000 0.417 5 A N 3.838 126.628 122.820 -0.050 0.000 2.407 5 A HA 0.215 4.535 4.320 -0.000 0.000 0.248 5 A C -0.282 177.204 177.584 -0.163 0.000 1.082 5 A CA -0.084 51.848 52.037 -0.175 0.000 0.785 5 A CB 0.802 19.579 19.000 -0.371 0.000 1.020 5 A HN 0.755 nan 8.150 nan 0.000 0.489 6 T N 2.282 116.713 114.554 -0.205 0.000 2.749 6 T HA 0.483 4.833 4.350 -0.000 0.000 0.287 6 T C -1.101 173.470 174.700 -0.215 0.000 0.970 6 T CA 0.360 62.408 62.100 -0.085 0.000 0.980 6 T CB -0.041 68.833 68.868 0.009 0.000 0.924 6 T HN 0.378 nan 8.240 nan 0.000 0.456 7 Y N 1.691 121.972 120.300 -0.032 0.000 2.320 7 Y HA 0.425 4.975 4.550 -0.000 0.000 0.334 7 Y C 1.046 176.995 175.900 0.080 0.000 1.055 7 Y CA -0.748 57.334 58.100 -0.031 0.000 1.143 7 Y CB 1.346 39.724 38.460 -0.137 0.000 1.193 7 Y HN 0.444 nan 8.280 nan 0.000 0.477 8 T N 3.580 118.309 114.554 0.291 0.000 2.864 8 T HA 0.322 4.672 4.350 -0.000 0.000 0.310 8 T C -0.617 174.251 174.700 0.280 0.000 1.040 8 T CA -0.644 61.648 62.100 0.320 0.000 0.977 8 T CB 0.381 69.563 68.868 0.524 0.000 0.976 8 T HN 0.277 nan 8.240 nan 0.000 0.459 9 V N 5.695 125.739 119.914 0.217 0.000 2.427 9 V HA 0.203 4.323 4.120 -0.000 0.000 0.268 9 V C 1.362 177.566 176.094 0.184 0.000 1.046 9 V CA 0.033 62.433 62.300 0.167 0.000 0.970 9 V CB 0.178 32.072 31.823 0.119 0.000 1.001 9 V HN 0.875 nan 8.190 nan 0.000 0.476 10 I N 4.851 125.508 120.570 0.145 0.000 2.339 10 I HA 0.108 4.278 4.170 -0.000 0.000 0.245 10 I C 0.561 176.818 176.117 0.233 0.000 1.096 10 I CA 1.275 62.652 61.300 0.129 0.000 1.408 10 I CB 0.109 38.113 38.000 0.006 0.000 1.092 10 I HN 0.691 nan 8.210 nan 0.000 0.423 11 F N -1.388 118.580 119.950 0.030 0.000 2.678 11 F HA 0.518 5.045 4.527 -0.000 0.000 0.308 11 F C -0.166 175.674 175.800 0.067 0.000 1.118 11 F CA -1.239 56.786 58.000 0.042 0.000 0.959 11 F CB 1.075 40.087 39.000 0.019 0.000 1.305 11 F HN -0.333 nan 8.300 nan 0.000 0.443 12 K N 0.577 121.082 120.400 0.174 0.000 2.786 12 K HA 0.303 4.623 4.320 -0.000 0.000 0.224 12 K C -0.284 176.432 176.600 0.192 0.000 1.089 12 K CA -0.388 55.951 56.287 0.087 0.000 1.162 12 K CB -0.083 32.483 32.500 0.110 0.000 1.585 12 K HN 0.541 nan 8.250 nan 0.000 0.466 13 N N 1.100 119.918 118.700 0.198 0.000 2.479 13 N HA 0.288 5.028 4.740 -0.000 0.000 0.285 13 N C -1.156 174.503 175.510 0.249 0.000 1.075 13 N CA -0.059 53.114 53.050 0.204 0.000 0.967 13 N CB 1.757 40.307 38.487 0.105 0.000 1.137 13 N HN 0.275 nan 8.380 nan 0.000 0.472 14 A N 0.719 123.693 122.820 0.257 0.000 2.317 14 A HA 0.432 4.752 4.320 -0.000 0.000 0.327 14 A C 0.697 178.298 177.584 0.029 0.000 1.178 14 A CA -0.580 51.501 52.037 0.073 0.000 0.817 14 A CB 0.544 19.503 19.000 -0.069 0.000 1.189 14 A HN 0.667 nan 8.150 nan 0.000 0.489 15 S N 1.098 116.700 115.700 -0.163 0.000 2.559 15 S HA 0.559 5.028 4.470 -0.000 0.000 0.226 15 S C 0.723 174.892 174.600 -0.717 0.000 1.000 15 S CA 0.400 58.470 58.200 -0.217 0.000 0.948 15 S CB 0.034 63.182 63.200 -0.088 0.000 0.870 15 S HN 1.881 nan 8.310 nan 0.000 0.497 16 G N 0.605 108.763 108.800 -1.071 0.000 2.490 16 G HA2 0.469 4.429 3.960 -0.000 0.000 0.308 16 G HA3 0.469 4.429 3.960 -0.000 0.000 0.308 16 G C -1.533 172.890 174.900 -0.796 0.000 1.286 16 G CA -1.090 43.231 45.100 -1.299 0.000 0.825 16 G HN 0.242 nan 8.290 nan 0.000 0.479 17 L N 1.700 122.708 121.223 -0.357 0.000 2.483 17 L HA 0.248 4.588 4.340 -0.000 0.000 0.276 17 L C -1.684 175.107 176.870 -0.132 0.000 1.213 17 L CA -1.097 53.657 54.840 -0.142 0.000 0.843 17 L CB 0.575 42.640 42.059 0.010 0.000 1.107 17 L HN 0.247 nan 8.230 nan 0.000 0.487 18 P HA 0.022 nan 4.420 nan 0.000 0.268 18 P C -0.824 176.572 177.300 0.159 0.000 1.205 18 P CA -0.278 62.825 63.100 0.006 0.000 0.771 18 P CB 0.283 31.971 31.700 -0.020 0.000 0.858 19 N N 1.667 120.460 118.700 0.154 0.000 2.412 19 N HA 0.164 4.904 4.740 -0.000 0.000 0.258 19 N C 1.517 177.182 175.510 0.258 0.000 1.236 19 N CA 1.656 54.800 53.050 0.157 0.000 0.882 19 N CB -0.093 38.462 38.487 0.114 0.000 1.066 19 N HN 0.748 nan 8.380 nan 0.000 0.465 20 G N 1.058 109.947 108.800 0.148 0.000 2.159 20 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.256 20 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.256 20 G C -0.651 174.148 174.900 -0.168 0.000 0.977 20 G CA 0.174 45.288 45.100 0.024 0.000 0.652 20 G HN 0.564 nan 8.290 nan 0.000 0.531 21 Y N -0.126 120.187 120.300 0.022 0.000 2.499 21 Y HA 0.680 5.230 4.550 -0.000 0.000 0.347 21 Y C 0.024 175.934 175.900 0.016 0.000 0.987 21 Y CA -1.082 57.026 58.100 0.013 0.000 1.044 21 Y CB 2.033 40.530 38.460 0.062 0.000 1.245 21 Y HN 0.104 nan 8.280 nan 0.000 0.461 22 D N 0.490 120.951 120.400 0.102 0.000 2.449 22 D HA 0.225 4.865 4.640 -0.000 0.000 0.250 22 D C -1.346 175.070 176.300 0.193 0.000 1.050 22 D CA -0.569 53.526 54.000 0.157 0.000 1.024 22 D CB 1.502 42.425 40.800 0.206 0.000 1.218 22 D HN 0.515 nan 8.370 nan 0.000 0.566 23 N N 1.223 120.101 118.700 0.297 0.000 2.518 23 N HA 0.180 4.920 4.740 -0.000 0.000 0.254 23 N C -0.935 174.875 175.510 0.500 0.000 0.979 23 N CA -0.484 52.746 53.050 0.300 0.000 0.930 23 N CB 0.366 38.971 38.487 0.198 0.000 1.152 23 N HN 0.298 nan 8.380 nan 0.000 0.505 24 W N 2.645 124.031 121.300 0.145 0.000 3.194 24 W HA 0.488 5.148 4.660 -0.000 0.000 0.408 24 W C 1.187 177.847 176.519 0.234 0.000 1.072 24 W CA -0.904 56.539 57.345 0.164 0.000 1.953 24 W CB -0.216 29.339 29.460 0.158 0.000 1.091 24 W HN 0.502 nan 8.180 nan 0.000 0.699 25 G N 0.427 109.447 108.800 0.367 0.000 2.516 25 G HA2 0.398 4.358 3.960 -0.000 0.000 0.276 25 G HA3 0.398 4.358 3.960 -0.000 0.000 0.276 25 G C -1.143 173.971 174.900 0.357 0.000 1.390 25 G CA -0.289 44.954 45.100 0.238 0.000 1.050 25 G HN 0.237 nan 8.290 nan 0.000 0.519 26 W N -4.886 116.460 121.300 0.076 0.000 3.066 26 W HA 0.525 5.184 4.660 -0.000 0.000 0.330 26 W C 0.511 177.051 176.519 0.036 0.000 1.253 26 W CA -0.871 56.503 57.345 0.048 0.000 1.187 26 W CB 0.736 30.221 29.460 0.043 0.000 1.434 26 W HN 1.627 nan 8.180 nan 0.000 0.572 27 G N 0.095 108.982 108.800 0.145 0.000 2.203 27 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.263 27 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.263 27 G C -0.218 174.633 174.900 -0.081 0.000 1.012 27 G CA 0.442 45.578 45.100 0.061 0.000 0.749 27 G HN 0.997 nan 8.290 nan 0.000 0.512 28 C N -0.544 118.695 119.300 -0.102 0.000 2.994 28 C HA 0.927 5.387 4.460 -0.000 0.000 0.304 28 C C 0.424 175.360 174.990 -0.090 0.000 1.273 28 C CA -0.107 58.836 59.018 -0.125 0.000 1.537 28 C CB 1.693 29.325 27.740 -0.179 0.000 2.001 28 C HN 0.915 nan 8.230 nan 0.000 0.471 29 T N -0.079 114.409 114.554 -0.110 0.000 2.888 29 T HA 0.817 5.167 4.350 -0.000 0.000 0.284 29 T C -1.025 173.581 174.700 -0.157 0.000 1.017 29 T CA -0.542 61.498 62.100 -0.100 0.000 1.022 29 T CB 1.105 69.923 68.868 -0.083 0.000 1.013 29 T HN 0.331 nan 8.240 nan 0.000 0.465 30 L N 2.376 123.508 121.223 -0.152 0.000 2.342 30 L HA 0.802 5.142 4.340 -0.000 0.000 0.271 30 L C 0.287 176.979 176.870 -0.298 0.000 1.008 30 L CA -0.094 54.582 54.840 -0.273 0.000 0.818 30 L CB 2.264 44.178 42.059 -0.241 0.000 1.296 30 L HN 1.155 nan 8.230 nan 0.000 0.427 31 S N 0.604 116.009 115.700 -0.491 0.000 2.685 31 S HA 0.797 5.267 4.470 -0.000 0.000 0.282 31 S C -1.549 172.635 174.600 -0.693 0.000 1.159 31 S CA -0.751 57.219 58.200 -0.383 0.000 0.833 31 S CB 1.510 64.610 63.200 -0.165 0.000 1.151 31 S HN 0.284 nan 8.310 nan 0.000 0.485 32 Y N 0.076 120.394 120.300 0.029 0.000 2.346 32 Y HA 0.749 5.299 4.550 0.000 0.000 0.332 32 Y C -1.030 175.003 175.900 0.221 0.000 0.985 32 Y CA -0.655 57.494 58.100 0.080 0.000 1.112 32 Y CB 1.789 40.268 38.460 0.032 0.000 1.170 32 Y HN 0.856 nan 8.280 nan 0.000 0.447 33 Y N 0.347 120.750 120.300 0.173 0.000 2.558 33 Y HA 0.519 5.069 4.550 -0.000 0.000 0.333 33 Y C 0.466 176.477 175.900 0.184 0.000 1.125 33 Y CA -0.818 57.377 58.100 0.158 0.000 1.039 33 Y CB 2.180 40.720 38.460 0.133 0.000 1.331 33 Y HN 0.689 nan 8.280 nan 0.000 0.456 34 G N 2.082 110.603 108.800 -0.465 0.000 2.168 34 G HA2 0.030 3.990 3.960 -0.000 0.000 0.257 34 G HA3 0.030 3.990 3.960 -0.000 0.000 0.257 34 G C 1.187 176.058 174.900 -0.047 0.000 0.997 34 G CA 1.350 46.274 45.100 -0.293 0.000 0.708 34 G HN 2.228 nan 8.290 nan 0.000 0.520 35 G N -1.936 106.883 108.800 0.032 0.000 2.179 35 G HA2 0.168 4.128 3.960 -0.000 0.000 0.260 35 G HA3 0.168 4.128 3.960 -0.000 0.000 0.260 35 G C 0.739 175.766 174.900 0.212 0.000 0.977 35 G CA 1.295 46.459 45.100 0.107 0.000 0.641 35 G HN 2.325 nan 8.290 nan 0.000 0.533 36 A N 0.177 123.150 122.820 0.255 0.000 2.304 36 A HA 0.804 5.124 4.320 -0.000 0.000 0.301 36 A C 0.408 178.142 177.584 0.250 0.000 1.132 36 A CA 0.248 52.486 52.037 0.336 0.000 0.819 36 A CB 0.777 20.082 19.000 0.509 0.000 1.094 36 A HN 1.128 nan 8.150 nan 0.000 0.492 37 M N 3.398 123.109 119.600 0.186 0.000 2.146 37 M HA 0.430 4.910 4.480 -0.000 0.000 0.352 37 M C -1.451 174.702 176.300 -0.245 0.000 1.343 37 M CA 0.142 55.349 55.300 -0.155 0.000 1.115 37 M CB -0.248 32.264 32.600 -0.147 0.000 1.657 37 M HN 0.547 nan 8.290 nan 0.000 0.471 38 I N 7.186 127.471 120.570 -0.474 0.000 2.355 38 I HA 0.348 4.518 4.170 -0.000 0.000 0.288 38 I C -0.743 175.053 176.117 -0.535 0.000 0.999 38 I CA -0.557 60.411 61.300 -0.553 0.000 1.163 38 I CB 1.245 38.917 38.000 -0.547 0.000 1.316 38 I HN 0.677 nan 8.210 nan 0.000 0.454 39 I N 5.880 126.152 120.570 -0.498 0.000 2.321 39 I HA 0.249 4.419 4.170 -0.000 0.000 0.291 39 I C 0.087 175.976 176.117 -0.381 0.000 0.998 39 I CA -0.250 60.826 61.300 -0.374 0.000 1.227 39 I CB 1.150 38.978 38.000 -0.287 0.000 1.368 39 I HN 0.600 nan 8.210 nan 0.000 0.466 40 N N 8.072 126.588 118.700 -0.305 0.000 2.707 40 N HA 0.371 5.111 4.740 -0.000 0.000 0.235 40 N C -2.634 172.764 175.510 -0.186 0.000 1.028 40 N CA -1.574 51.324 53.050 -0.254 0.000 0.906 40 N CB 1.122 39.475 38.487 -0.223 0.000 1.131 40 N HN 0.236 nan 8.380 nan 0.000 0.509 41 P HA -0.001 nan 4.420 nan 0.000 0.272 41 P C -1.087 176.143 177.300 -0.118 0.000 1.223 41 P CA -0.149 62.862 63.100 -0.150 0.000 0.784 41 P CB 0.701 32.311 31.700 -0.150 0.000 0.923 42 Q N 1.670 121.415 119.800 -0.092 0.000 2.288 42 Q HA 0.079 4.419 4.340 -0.000 0.000 0.258 42 Q C -0.096 175.855 176.000 -0.081 0.000 0.957 42 Q CA -0.451 55.311 55.803 -0.068 0.000 0.919 42 Q CB 0.454 29.172 28.738 -0.033 0.000 1.185 42 Q HN 0.380 nan 8.270 nan 0.000 0.408 43 E N 2.305 122.454 120.200 -0.085 0.000 2.608 43 E HA -0.026 4.324 4.350 -0.000 0.000 0.259 43 E C 0.593 177.128 176.600 -0.108 0.000 0.951 43 E CA 1.353 57.688 56.400 -0.109 0.000 0.945 43 E CB 0.033 29.686 29.700 -0.079 0.000 0.916 43 E HN 0.925 nan 8.360 nan 0.000 0.477 44 G N 4.422 113.109 108.800 -0.188 0.000 2.241 44 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 44 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 44 G C 0.953 175.813 174.900 -0.066 0.000 0.998 44 G CA 0.349 45.364 45.100 -0.142 0.000 0.621 44 G HN 0.523 nan 8.290 nan 0.000 0.519 45 K N -0.116 120.261 120.400 -0.038 0.000 2.379 45 K HA 0.253 4.573 4.320 -0.000 0.000 0.194 45 K C 0.729 177.543 176.600 0.357 0.000 1.031 45 K CA 0.092 56.479 56.287 0.166 0.000 1.037 45 K CB -0.092 32.503 32.500 0.159 0.000 0.824 45 K HN 0.685 nan 8.250 nan 0.000 0.516 46 Y N 0.390 120.776 120.300 0.144 0.000 3.054 46 Y HA -0.243 4.307 4.550 -0.000 0.000 0.210 46 Y C 1.004 176.981 175.900 0.129 0.000 1.212 46 Y CA 0.411 58.599 58.100 0.147 0.000 1.118 46 Y CB -2.299 36.278 38.460 0.195 0.000 1.292 46 Y HN 0.083 nan 8.280 nan 0.000 0.533 47 G N 0.169 108.962 108.800 -0.012 0.000 2.559 47 G HA2 0.488 4.448 3.960 -0.000 0.000 0.235 47 G HA3 0.488 4.448 3.960 -0.000 0.000 0.235 47 G C -0.064 174.486 174.900 -0.584 0.000 1.266 47 G CA 0.153 45.003 45.100 -0.416 0.000 0.847 47 G HN 0.968 nan 8.290 nan 0.000 0.583 48 A N 0.679 122.855 122.820 -1.073 0.000 2.515 48 A HA 0.655 4.974 4.320 -0.000 0.000 0.298 48 A C -0.683 176.594 177.584 -0.511 0.000 1.059 48 A CA -0.523 51.071 52.037 -0.738 0.000 0.698 48 A CB 1.866 20.306 19.000 -0.932 0.000 1.289 48 A HN 0.995 nan 8.150 nan 0.000 0.404 49 V N 1.294 121.091 119.914 -0.195 0.000 2.546 49 V HA 0.561 4.681 4.120 -0.000 0.000 0.284 49 V C 0.596 176.724 176.094 0.056 0.000 1.050 49 V CA 0.026 62.305 62.300 -0.035 0.000 0.981 49 V CB 1.591 33.438 31.823 0.040 0.000 0.990 49 V HN 0.893 nan 8.190 nan 0.000 0.474 50 S N 6.073 121.849 115.700 0.127 0.000 2.532 50 S HA 0.492 4.962 4.470 -0.000 0.000 0.256 50 S C -0.583 174.141 174.600 0.207 0.000 1.298 50 S CA -0.652 57.660 58.200 0.187 0.000 1.166 50 S CB 0.009 63.384 63.200 0.291 0.000 1.022 50 S HN 0.578 nan 8.310 nan 0.000 0.480 51 L N 4.302 125.659 121.223 0.224 0.000 2.456 51 L HA 0.310 4.650 4.340 -0.000 0.000 0.277 51 L C 0.267 177.297 176.870 0.267 0.000 1.124 51 L CA -0.282 54.722 54.840 0.272 0.000 0.880 51 L CB 0.185 42.423 42.059 0.299 0.000 1.192 51 L HN 0.456 nan 8.230 nan 0.000 0.463 52 K N 5.002 125.447 120.400 0.076 0.000 2.263 52 K HA 0.253 4.573 4.320 -0.000 0.000 0.272 52 K C -0.215 176.193 176.600 -0.320 0.000 1.033 52 K CA -0.500 55.621 56.287 -0.277 0.000 0.884 52 K CB 0.847 32.708 32.500 -1.066 0.000 1.107 52 K HN 0.346 nan 8.250 nan 0.000 0.460 53 R N 3.943 124.206 120.500 -0.396 0.000 2.370 53 R HA 0.061 4.401 4.340 -0.000 0.000 0.309 53 R C 0.114 176.072 176.300 -0.571 0.000 1.059 53 R CA 0.429 56.023 56.100 -0.842 0.000 0.981 53 R CB 0.228 30.191 30.300 -0.561 0.000 0.972 53 R HN 0.892 nan 8.270 nan 0.000 0.437 54 N N 0.404 118.789 118.700 -0.525 0.000 2.244 54 N HA -0.129 4.611 4.740 -0.000 0.000 0.183 54 N C -0.107 175.264 175.510 -0.232 0.000 1.016 54 N CA 0.745 53.616 53.050 -0.297 0.000 0.866 54 N CB 0.162 38.535 38.487 -0.191 0.000 0.980 54 N HN 0.291 nan 8.380 nan 0.000 0.430 55 S N -0.646 114.893 115.700 -0.267 0.000 2.575 55 S HA 0.580 5.050 4.470 -0.000 0.000 0.278 55 S C -0.304 174.141 174.600 -0.259 0.000 1.139 55 S CA -0.056 58.020 58.200 -0.206 0.000 0.954 55 S CB 1.050 64.161 63.200 -0.149 0.000 1.054 55 S HN 0.514 nan 8.310 nan 0.000 0.483 56 G N 2.979 111.639 108.800 -0.233 0.000 2.757 56 G HA2 0.038 3.998 3.960 -0.000 0.000 0.638 56 G HA3 0.038 3.998 3.960 -0.000 0.000 0.638 56 G C -0.609 174.072 174.900 -0.364 0.000 1.344 56 G CA -0.272 44.665 45.100 -0.271 0.000 0.855 56 G HN 1.274 nan 8.290 nan 0.000 0.537 57 S N -0.937 114.511 115.700 -0.421 0.000 2.588 57 S HA 0.802 5.272 4.470 -0.000 0.000 0.275 57 S C -0.868 173.325 174.600 -0.677 0.000 1.130 57 S CA -0.623 57.278 58.200 -0.500 0.000 0.855 57 S CB 1.580 64.608 63.200 -0.286 0.000 1.116 57 S HN 0.690 nan 8.310 nan 0.000 0.472 58 F N 1.395 120.936 119.950 -0.681 0.000 2.380 58 F HA 0.774 5.301 4.527 -0.000 0.000 0.321 58 F C 0.543 175.877 175.800 -0.777 0.000 1.103 58 F CA -0.736 56.708 58.000 -0.927 0.000 1.067 58 F CB 0.738 38.703 39.000 -1.726 0.000 1.265 58 F HN 0.308 nan 8.300 nan 0.000 0.517 59 R N 0.472 120.864 120.500 -0.180 0.000 2.514 59 R HA 0.555 4.895 4.340 -0.000 0.000 0.296 59 R C 0.187 176.636 176.300 0.249 0.000 1.012 59 R CA 0.017 56.131 56.100 0.022 0.000 0.897 59 R CB 0.915 31.210 30.300 -0.009 0.000 1.184 59 R HN 0.854 nan 8.270 nan 0.000 0.440 60 G N 2.919 111.950 108.800 0.385 0.000 2.652 60 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.318 60 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.318 60 G C 0.812 175.983 174.900 0.452 0.000 1.295 60 G CA 0.516 45.826 45.100 0.349 0.000 0.999 60 G HN 1.660 nan 8.290 nan 0.000 0.548 61 G N -1.679 107.259 108.800 0.231 0.000 2.566 61 G HA2 0.293 4.253 3.960 -0.000 0.000 0.280 61 G HA3 0.293 4.253 3.960 -0.000 0.000 0.280 61 G C 0.472 175.433 174.900 0.101 0.000 1.225 61 G CA 2.250 47.411 45.100 0.102 0.000 0.966 61 G HN 2.928 nan 8.290 nan 0.000 0.560 62 S N -1.374 114.315 115.700 -0.018 0.000 2.556 62 S HA 0.753 5.223 4.470 -0.000 0.000 0.271 62 S C -0.910 173.739 174.600 0.082 0.000 1.135 62 S CA -0.795 57.443 58.200 0.062 0.000 0.858 62 S CB 2.221 65.471 63.200 0.082 0.000 1.114 62 S HN 1.094 nan 8.310 nan 0.000 0.468 63 L N 2.028 123.317 121.223 0.110 0.000 2.341 63 L HA 0.691 5.031 4.340 -0.000 0.000 0.278 63 L C 0.039 176.944 176.870 0.059 0.000 1.005 63 L CA -0.720 54.224 54.840 0.173 0.000 0.818 63 L CB 1.726 43.929 42.059 0.239 0.000 1.259 63 L HN 0.692 nan 8.230 nan 0.000 0.418 64 R N 4.161 124.678 120.500 0.030 0.000 2.670 64 R HA 0.729 5.069 4.340 -0.000 0.000 0.289 64 R C -1.774 174.597 176.300 0.118 0.000 0.965 64 R CA -0.320 55.654 56.100 -0.210 0.000 0.899 64 R CB 1.920 31.841 30.300 -0.631 0.000 1.173 64 R HN 0.532 nan 8.270 nan 0.000 0.456 65 F N -0.544 119.408 119.950 0.003 0.000 2.770 65 F HA 0.421 4.948 4.527 -0.000 0.000 0.313 65 F C -1.694 174.167 175.800 0.101 0.000 1.154 65 F CA -1.296 56.726 58.000 0.037 0.000 0.923 65 F CB 0.939 40.009 39.000 0.117 0.000 1.301 65 F HN 0.232 nan 8.300 nan 0.000 0.449 66 D N 2.430 122.988 120.400 0.262 0.000 2.168 66 D HA 0.598 5.238 4.640 -0.000 0.000 0.246 66 D C -0.922 175.717 176.300 0.565 0.000 1.050 66 D CA -0.018 54.129 54.000 0.246 0.000 0.857 66 D CB 2.001 42.819 40.800 0.030 0.000 1.169 66 D HN 0.840 nan 8.370 nan 0.000 0.453 67 M N 1.845 121.843 119.600 0.663 0.000 2.421 67 M HA 0.352 4.832 4.480 -0.000 0.000 0.287 67 M C -1.933 174.592 176.300 0.375 0.000 1.183 67 M CA -0.682 55.001 55.300 0.638 0.000 0.916 67 M CB 2.422 35.445 32.600 0.705 0.000 1.701 67 M HN 0.302 nan 8.290 nan 0.000 0.470 68 K N 2.475 122.923 120.400 0.079 0.000 2.443 68 K HA 0.801 5.121 4.320 -0.000 0.000 0.251 68 K C -1.806 174.887 176.600 0.156 0.000 0.972 68 K CA -0.837 55.382 56.287 -0.114 0.000 0.833 68 K CB 2.063 34.169 32.500 -0.658 0.000 1.317 68 K HN 0.804 nan 8.250 nan 0.000 0.441 69 N N 0.995 119.781 118.700 0.144 0.000 2.846 69 N HA 0.030 4.770 4.740 -0.000 0.000 0.248 69 N C -0.716 174.893 175.510 0.165 0.000 1.097 69 N CA -0.678 52.517 53.050 0.242 0.000 1.013 69 N CB 1.527 40.118 38.487 0.173 0.000 1.686 69 N HN 0.846 nan 8.380 nan 0.000 0.520 70 E N 0.337 120.656 120.200 0.199 0.000 2.299 70 E HA 0.141 4.491 4.350 -0.000 0.000 0.193 70 E C 0.812 177.455 176.600 0.071 0.000 0.998 70 E CA 0.611 57.086 56.400 0.125 0.000 0.851 70 E CB 0.306 30.094 29.700 0.147 0.000 0.795 70 E HN 0.665 nan 8.360 nan 0.000 0.492 71 G N 0.221 109.060 108.800 0.065 0.000 2.949 71 G HA2 0.373 4.333 3.960 -0.000 0.000 0.285 71 G HA3 0.373 4.333 3.960 -0.000 0.000 0.285 71 G C -1.143 173.783 174.900 0.044 0.000 1.395 71 G CA -0.833 44.292 45.100 0.041 0.000 0.901 71 G HN -0.140 nan 8.290 nan 0.000 0.519 72 K N -0.563 119.858 120.400 0.035 0.000 2.382 72 K HA 0.412 4.732 4.320 -0.000 0.000 0.275 72 K C -0.699 175.921 176.600 0.032 0.000 1.009 72 K CA -0.018 56.288 56.287 0.032 0.000 0.970 72 K CB 1.443 33.960 32.500 0.028 0.000 0.934 72 K HN 0.111 nan 8.250 nan 0.000 0.479 73 V N 3.515 123.444 119.914 0.025 0.000 2.487 73 V HA 0.210 4.330 4.120 -0.000 0.000 0.298 73 V C -0.303 175.790 176.094 -0.001 0.000 1.028 73 V CA -0.863 61.454 62.300 0.029 0.000 0.860 73 V CB 1.573 33.435 31.823 0.066 0.000 0.991 73 V HN 0.643 nan 8.190 nan 0.000 0.427 74 K N 5.002 125.395 120.400 -0.011 0.000 2.201 74 K HA 0.540 4.860 4.320 -0.000 0.000 0.278 74 K C -1.020 175.514 176.600 -0.110 0.000 1.027 74 K CA -0.620 55.636 56.287 -0.051 0.000 0.909 74 K CB 0.872 33.350 32.500 -0.036 0.000 1.062 74 K HN 0.463 nan 8.250 nan 0.000 0.465 75 I N 6.223 126.701 120.570 -0.154 0.000 2.336 75 I HA 0.333 4.503 4.170 -0.000 0.000 0.292 75 I C -0.468 175.500 176.117 -0.249 0.000 0.991 75 I CA -0.750 60.381 61.300 -0.281 0.000 1.227 75 I CB 0.789 38.654 38.000 -0.225 0.000 1.366 75 I HN 0.543 nan 8.210 nan 0.000 0.466 76 L N 6.661 127.707 121.223 -0.296 0.000 2.359 76 L HA 0.801 5.141 4.340 -0.000 0.000 0.256 76 L C -0.204 176.506 176.870 -0.267 0.000 1.026 76 L CA -0.941 53.758 54.840 -0.234 0.000 0.828 76 L CB 1.921 43.881 42.059 -0.166 0.000 1.406 76 L HN 0.418 nan 8.230 nan 0.000 0.413 77 V N -2.640 117.109 119.914 -0.275 0.000 3.001 77 V HA 0.849 4.969 4.120 -0.000 0.000 0.314 77 V C -0.976 174.991 176.094 -0.211 0.000 1.099 77 V CA -0.471 61.653 62.300 -0.294 0.000 0.989 77 V CB 2.070 33.448 31.823 -0.741 0.000 1.040 77 V HN 0.831 nan 8.190 nan 0.000 0.434 78 E N 1.854 122.079 120.200 0.041 0.000 2.367 78 E HA 0.396 4.746 4.350 -0.000 0.000 0.273 78 E C -1.495 175.309 176.600 0.340 0.000 0.903 78 E CA -0.847 55.627 56.400 0.124 0.000 0.764 78 E CB 2.396 32.172 29.700 0.127 0.000 1.252 78 E HN 0.760 nan 8.360 nan 0.000 0.446 79 N N 1.095 120.033 118.700 0.397 0.000 2.469 79 N HA 0.122 4.862 4.740 -0.000 0.000 0.253 79 N C -0.020 175.621 175.510 0.219 0.000 0.970 79 N CA 0.024 53.273 53.050 0.331 0.000 0.940 79 N CB 1.467 40.167 38.487 0.355 0.000 1.128 79 N HN 0.324 nan 8.380 nan 0.000 0.503 80 S N 2.788 118.588 115.700 0.167 0.000 2.356 80 S HA -0.126 4.344 4.470 -0.000 0.000 0.223 80 S C 1.451 176.138 174.600 0.145 0.000 1.032 80 S CA 0.824 59.127 58.200 0.171 0.000 1.005 80 S CB -0.061 63.241 63.200 0.170 0.000 0.867 80 S HN 0.710 nan 8.310 nan 0.000 0.449 81 E N 0.835 121.100 120.200 0.108 0.000 2.160 81 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 81 E C 1.836 178.485 176.600 0.082 0.000 0.991 81 E CA 1.033 57.482 56.400 0.082 0.000 0.810 81 E CB -0.117 29.613 29.700 0.050 0.000 0.742 81 E HN 0.500 nan 8.360 nan 0.000 0.466 82 A N 0.617 123.497 122.820 0.100 0.000 2.195 82 A HA -0.030 4.290 4.320 -0.000 0.000 0.210 82 A C 0.564 178.217 177.584 0.115 0.000 1.165 82 A CA 0.734 52.832 52.037 0.101 0.000 0.806 82 A CB 0.189 19.258 19.000 0.114 0.000 0.847 82 A HN 0.377 nan 8.150 nan 0.000 0.482 83 D N -0.623 119.853 120.400 0.126 0.000 2.705 83 D HA -0.184 4.456 4.640 -0.000 0.000 0.240 83 D C -0.163 176.212 176.300 0.127 0.000 1.137 83 D CA 1.434 55.504 54.000 0.116 0.000 0.677 83 D CB -1.290 39.559 40.800 0.081 0.000 1.049 83 D HN 0.717 nan 8.370 nan 0.000 0.427 84 E N -0.652 119.654 120.200 0.176 0.000 2.256 84 E HA 0.738 5.088 4.350 -0.000 0.000 0.268 84 E C -1.147 175.530 176.600 0.128 0.000 0.877 84 E CA -0.603 55.913 56.400 0.193 0.000 0.757 84 E CB 1.488 31.388 29.700 0.333 0.000 1.183 84 E HN 0.264 nan 8.360 nan 0.000 0.418 85 A N 3.587 126.417 122.820 0.017 0.000 2.330 85 A HA 0.806 5.126 4.320 -0.000 0.000 0.329 85 A C -1.571 175.886 177.584 -0.212 0.000 1.135 85 A CA -0.587 51.382 52.037 -0.114 0.000 0.817 85 A CB 0.746 19.720 19.000 -0.044 0.000 1.269 85 A HN 0.594 nan 8.150 nan 0.000 0.469 86 F N 0.626 120.249 119.950 -0.544 0.000 2.653 86 F HA 0.397 4.924 4.527 0.000 0.000 0.327 86 F C -0.231 175.362 175.800 -0.345 0.000 1.195 86 F CA -0.281 57.406 58.000 -0.521 0.000 0.993 86 F CB 1.471 39.878 39.000 -0.987 0.000 1.259 86 F HN 0.731 nan 8.300 nan 0.000 0.478 87 E N 4.701 124.497 120.200 -0.673 0.000 2.324 87 E HA 0.268 4.618 4.350 -0.000 0.000 0.271 87 E C -0.453 175.831 176.600 -0.527 0.000 1.028 87 E CA -0.186 55.930 56.400 -0.474 0.000 0.890 87 E CB 1.335 30.822 29.700 -0.355 0.000 1.004 87 E HN 0.682 nan 8.360 nan 0.000 0.431 88 V N 3.631 123.419 119.914 -0.210 0.000 2.492 88 V HA 0.107 4.227 4.120 -0.000 0.000 0.241 88 V C 0.445 176.502 176.094 -0.061 0.000 1.041 88 V CA 0.927 63.202 62.300 -0.043 0.000 1.057 88 V CB 0.050 31.859 31.823 -0.023 0.000 0.711 88 V HN 0.797 nan 8.190 nan 0.000 0.468 89 E N -1.691 118.456 120.200 -0.090 0.000 2.388 89 E HA 0.373 4.723 4.350 -0.000 0.000 0.281 89 E C -1.272 175.281 176.600 -0.077 0.000 1.046 89 E CA -0.296 56.064 56.400 -0.067 0.000 0.825 89 E CB 1.811 31.490 29.700 -0.035 0.000 1.243 89 E HN 0.117 nan 8.360 nan 0.000 0.438 90 T N 3.181 117.697 114.554 -0.064 0.000 2.797 90 T HA 0.622 4.972 4.350 -0.000 0.000 0.279 90 T C -0.276 174.391 174.700 -0.054 0.000 0.991 90 T CA -0.431 61.638 62.100 -0.052 0.000 0.979 90 T CB 0.328 69.174 68.868 -0.037 0.000 0.943 90 T HN 0.330 nan 8.240 nan 0.000 0.444 91 I N 2.224 122.756 120.570 -0.064 0.000 2.404 91 I HA 0.309 4.479 4.170 -0.000 0.000 0.293 91 I C 0.590 176.698 176.117 -0.015 0.000 0.992 91 I CA -0.729 60.515 61.300 -0.093 0.000 1.149 91 I CB 1.863 39.704 38.000 -0.266 0.000 1.315 91 I HN 0.558 nan 8.210 nan 0.000 0.446 92 S N 6.419 122.132 115.700 0.022 0.000 2.584 92 S HA 0.190 4.660 4.470 -0.000 0.000 0.270 92 S C -2.286 172.353 174.600 0.065 0.000 1.346 92 S CA -0.771 57.456 58.200 0.044 0.000 1.018 92 S CB 0.030 63.259 63.200 0.049 0.000 0.899 92 S HN 0.385 nan 8.310 nan 0.000 0.542 93 P HA 0.183 nan 4.420 nan 0.000 0.267 93 P C -0.826 176.510 177.300 0.060 0.000 1.200 93 P CA 0.053 63.188 63.100 0.058 0.000 0.772 93 P CB 0.564 32.289 31.700 0.041 0.000 0.855 94 S N 1.134 116.866 115.700 0.053 0.000 2.546 94 S HA 0.250 4.720 4.470 -0.000 0.000 0.272 94 S C 0.285 174.852 174.600 -0.055 0.000 1.140 94 S CA -0.610 57.601 58.200 0.018 0.000 0.920 94 S CB 0.761 63.994 63.200 0.056 0.000 1.083 94 S HN 0.215 nan 8.310 nan 0.000 0.476 95 D N 1.859 122.209 120.400 -0.083 0.000 2.269 95 D HA 0.125 4.765 4.640 -0.000 0.000 0.208 95 D C 0.254 176.415 176.300 -0.232 0.000 0.963 95 D CA 1.138 55.048 54.000 -0.151 0.000 0.864 95 D CB 0.328 41.066 40.800 -0.105 0.000 0.936 95 D HN 0.548 nan 8.370 nan 0.000 0.505 96 E N -0.262 119.831 120.200 -0.178 0.000 2.277 96 E HA 0.189 4.539 4.350 -0.000 0.000 0.266 96 E C -0.561 175.939 176.600 -0.167 0.000 0.901 96 E CA -0.872 55.419 56.400 -0.182 0.000 0.782 96 E CB 1.117 30.768 29.700 -0.082 0.000 1.228 96 E HN 0.013 nan 8.360 nan 0.000 0.424 97 Y N 0.228 120.481 120.300 -0.079 0.000 2.712 97 Y HA 0.053 4.603 4.550 0.000 0.000 0.333 97 Y C 0.550 176.405 175.900 -0.075 0.000 1.225 97 Y CA 0.369 58.446 58.100 -0.038 0.000 1.499 97 Y CB 0.380 38.820 38.460 -0.034 0.000 1.288 97 Y HN 0.062 nan 8.280 nan 0.000 0.575 98 V N 2.942 122.896 119.914 0.066 0.000 2.680 98 V HA 0.321 4.441 4.120 -0.000 0.000 0.309 98 V C -0.199 175.665 176.094 -0.383 0.000 1.052 98 V CA -1.076 61.080 62.300 -0.241 0.000 0.908 98 V CB 2.301 33.841 31.823 -0.471 0.000 1.001 98 V HN 0.728 nan 8.190 nan 0.000 0.431 99 T N 4.314 118.611 114.554 -0.427 0.000 2.743 99 T HA 0.537 4.887 4.350 -0.000 0.000 0.293 99 T C -0.859 173.438 174.700 -0.673 0.000 0.945 99 T CA 0.154 62.008 62.100 -0.410 0.000 1.030 99 T CB -0.009 68.708 68.868 -0.251 0.000 0.912 99 T HN 0.403 nan 8.240 nan 0.000 0.483 100 Y N 2.434 122.432 120.300 -0.503 0.000 2.420 100 Y HA 0.637 5.187 4.550 -0.000 0.000 0.334 100 Y C 0.403 175.938 175.900 -0.608 0.000 1.094 100 Y CA -1.334 56.421 58.100 -0.575 0.000 1.126 100 Y CB 1.133 39.103 38.460 -0.817 0.000 1.217 100 Y HN 0.448 nan 8.280 nan 0.000 0.462 101 I N 4.818 125.218 120.570 -0.283 0.000 2.468 101 I HA 0.384 4.554 4.170 -0.000 0.000 0.284 101 I C -1.345 174.680 176.117 -0.153 0.000 1.038 101 I CA -0.477 60.619 61.300 -0.340 0.000 1.083 101 I CB 1.299 39.019 38.000 -0.466 0.000 1.223 101 I HN 0.351 nan 8.210 nan 0.000 0.443 102 L N 4.782 125.953 121.223 -0.085 0.000 2.385 102 L HA 0.505 4.845 4.340 -0.000 0.000 0.273 102 L C -0.519 176.373 176.870 0.038 0.000 0.990 102 L CA -0.910 53.933 54.840 0.005 0.000 0.821 102 L CB 1.915 44.006 42.059 0.053 0.000 1.279 102 L HN 0.437 nan 8.230 nan 0.000 0.412 103 D N 2.076 122.506 120.400 0.050 0.000 2.424 103 D HA 0.140 4.780 4.640 -0.000 0.000 0.244 103 D C -0.378 175.979 176.300 0.094 0.000 1.134 103 D CA 0.168 54.212 54.000 0.073 0.000 0.881 103 D CB 2.255 43.097 40.800 0.071 0.000 1.191 103 D HN 0.056 nan 8.370 nan 0.000 0.445 104 V N 3.482 123.457 119.914 0.102 0.000 2.311 104 V HA 0.054 4.174 4.120 -0.000 0.000 0.275 104 V C 0.507 176.631 176.094 0.050 0.000 1.022 104 V CA -0.482 61.864 62.300 0.076 0.000 0.830 104 V CB 1.388 33.238 31.823 0.045 0.000 1.012 104 V HN 0.379 nan 8.190 nan 0.000 0.452 105 D N 2.837 123.246 120.400 0.014 0.000 2.339 105 D HA 0.073 4.713 4.640 -0.000 0.000 0.217 105 D C 0.466 176.561 176.300 -0.342 0.000 1.050 105 D CA 0.069 54.044 54.000 -0.042 0.000 0.856 105 D CB 0.151 41.054 40.800 0.172 0.000 0.922 105 D HN 0.395 nan 8.370 nan 0.000 0.518 106 F N 2.982 122.347 119.950 -0.975 0.000 2.608 106 F HA -0.018 4.509 4.527 0.000 0.000 0.380 106 F C 1.171 176.754 175.800 -0.362 0.000 1.083 106 F CA -1.049 56.318 58.000 -1.054 0.000 1.266 106 F CB 0.746 39.242 39.000 -0.840 0.000 1.076 106 F HN -0.121 nan 8.300 nan 0.000 0.574 107 D N 4.251 124.392 120.400 -0.432 0.000 2.340 107 D HA 0.030 4.670 4.640 -0.000 0.000 0.220 107 D C 0.097 176.109 176.300 -0.481 0.000 1.039 107 D CA 0.560 54.361 54.000 -0.333 0.000 0.866 107 D CB -0.287 40.421 40.800 -0.154 0.000 0.913 107 D HN 0.395 nan 8.370 nan 0.000 0.523 108 L N -0.453 120.169 121.223 -1.001 0.000 2.319 108 L HA 0.507 4.847 4.340 -0.000 0.000 0.267 108 L C -2.388 174.181 176.870 -0.502 0.000 1.011 108 L CA -2.684 51.684 54.840 -0.787 0.000 0.818 108 L CB 2.037 43.544 42.059 -0.919 0.000 1.316 108 L HN -0.336 nan 8.230 nan 0.000 0.432 109 P HA 0.095 nan 4.420 nan 0.000 0.269 109 P C -1.313 176.080 177.300 0.155 0.000 1.215 109 P CA 0.099 63.161 63.100 -0.064 0.000 0.780 109 P CB 0.293 31.933 31.700 -0.101 0.000 0.898 110 F N -0.542 119.491 119.950 0.138 0.000 2.556 110 F HA 0.527 5.054 4.527 0.000 0.000 0.314 110 F C 0.324 176.217 175.800 0.155 0.000 1.106 110 F CA -0.909 57.235 58.000 0.239 0.000 0.911 110 F CB 1.459 40.670 39.000 0.351 0.000 1.190 110 F HN 0.262 nan 8.300 nan 0.000 0.448 111 D N 1.144 121.677 120.400 0.221 0.000 2.469 111 D HA 0.145 4.785 4.640 -0.000 0.000 0.213 111 D C -0.113 176.271 176.300 0.140 0.000 1.135 111 D CA -0.070 53.962 54.000 0.052 0.000 0.834 111 D CB 0.531 41.280 40.800 -0.084 0.000 1.009 111 D HN 0.552 nan 8.370 nan 0.000 0.507 112 R N 0.500 121.168 120.500 0.280 0.000 2.750 112 R HA 0.675 5.015 4.340 -0.000 0.000 0.281 112 R C -0.766 175.702 176.300 0.280 0.000 0.972 112 R CA -0.767 55.472 56.100 0.232 0.000 0.912 112 R CB 2.542 32.924 30.300 0.136 0.000 1.187 112 R HN -0.047 nan 8.270 nan 0.000 0.464 113 I N 1.943 122.642 120.570 0.215 0.000 2.466 113 I HA 0.276 4.445 4.170 -0.000 0.000 0.289 113 I C -0.913 175.142 176.117 -0.104 0.000 1.026 113 I CA -0.781 60.535 61.300 0.027 0.000 1.078 113 I CB 2.164 40.213 38.000 0.081 0.000 1.249 113 I HN 0.352 nan 8.210 nan 0.000 0.429 114 D N 6.035 126.255 120.400 -0.300 0.000 2.350 114 D HA 0.508 5.148 4.640 -0.000 0.000 0.245 114 D C -1.031 174.933 176.300 -0.561 0.000 1.036 114 D CA -0.098 53.758 54.000 -0.240 0.000 0.848 114 D CB 2.022 42.761 40.800 -0.102 0.000 1.307 114 D HN 0.111 nan 8.370 nan 0.000 0.469 115 F N 1.061 120.934 119.950 -0.130 0.000 2.445 115 F HA 0.299 4.826 4.527 -0.000 0.000 0.348 115 F C 0.394 176.098 175.800 -0.161 0.000 1.125 115 F CA -0.787 57.119 58.000 -0.157 0.000 0.983 115 F CB 1.757 40.654 39.000 -0.171 0.000 1.198 115 F HN 0.023 nan 8.300 nan 0.000 0.436 116 Q N 1.988 121.784 119.800 -0.006 0.000 2.353 116 Q HA 0.247 4.587 4.340 -0.000 0.000 0.268 116 Q C -1.143 174.855 176.000 -0.003 0.000 1.045 116 Q CA -0.905 54.869 55.803 -0.048 0.000 0.811 116 Q CB 1.888 30.617 28.738 -0.014 0.000 1.305 116 Q HN 0.545 nan 8.270 nan 0.000 0.447 117 D N 3.080 123.468 120.400 -0.021 0.000 2.489 117 D HA 0.124 4.764 4.640 -0.000 0.000 0.237 117 D C 0.753 177.106 176.300 0.088 0.000 1.212 117 D CA 0.428 54.428 54.000 0.000 0.000 1.058 117 D CB 0.365 41.129 40.800 -0.060 0.000 1.098 117 D HN 0.656 nan 8.370 nan 0.000 0.509 118 A N 4.735 127.613 122.820 0.096 0.000 1.917 118 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 118 A C -0.317 177.413 177.584 0.244 0.000 1.182 118 A CA 1.000 53.131 52.037 0.156 0.000 0.633 118 A CB -1.141 17.906 19.000 0.078 0.000 0.819 118 A HN 0.495 nan 8.150 nan 0.000 0.448 119 P HA 0.151 nan 4.420 nan 0.000 0.231 119 P C 0.957 178.226 177.300 -0.052 0.000 1.168 119 P CA 1.101 64.263 63.100 0.103 0.000 0.779 119 P CB -0.104 31.616 31.700 0.033 0.000 0.844 120 G N 0.245 108.879 108.800 -0.276 0.000 2.179 120 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.257 120 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.257 120 G C 0.697 175.338 174.900 -0.433 0.000 1.010 120 G CA 0.147 44.759 45.100 -0.813 0.000 0.736 120 G HN 0.298 nan 8.290 nan 0.000 0.513 121 N N 0.217 118.787 118.700 -0.217 0.000 2.230 121 N HA 0.312 5.052 4.740 -0.000 0.000 0.202 121 N C 1.721 177.167 175.510 -0.106 0.000 1.119 121 N CA 1.111 54.080 53.050 -0.135 0.000 0.851 121 N CB 0.422 38.864 38.487 -0.076 0.000 0.990 121 N HN 1.429 nan 8.380 nan 0.000 0.497 122 G N 1.032 109.759 108.800 -0.121 0.000 2.143 122 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.249 122 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.249 122 G C -0.497 174.350 174.900 -0.087 0.000 0.981 122 G CA -0.246 44.791 45.100 -0.104 0.000 0.665 122 G HN 0.232 nan 8.290 nan 0.000 0.528 123 D N 0.483 120.844 120.400 -0.066 0.000 2.455 123 D HA 0.245 4.885 4.640 -0.000 0.000 0.241 123 D C 1.240 177.495 176.300 -0.075 0.000 1.138 123 D CA 0.222 54.200 54.000 -0.037 0.000 0.877 123 D CB 0.586 41.387 40.800 0.002 0.000 1.187 123 D HN 0.391 nan 8.370 nan 0.000 0.451 124 R N 1.452 121.892 120.500 -0.100 0.000 2.641 124 R HA 0.473 4.813 4.340 -0.000 0.000 0.269 124 R C 0.002 176.170 176.300 -0.221 0.000 1.074 124 R CA -0.185 55.721 56.100 -0.323 0.000 1.133 124 R CB 0.715 30.599 30.300 -0.693 0.000 1.029 124 R HN 0.386 nan 8.270 nan 0.000 0.488 125 I N 1.201 121.559 120.570 -0.353 0.000 2.533 125 I HA 0.332 4.502 4.170 -0.000 0.000 0.290 125 I C -0.675 175.356 176.117 -0.142 0.000 1.056 125 I CA -0.613 60.644 61.300 -0.073 0.000 1.057 125 I CB 1.919 39.876 38.000 -0.071 0.000 1.240 125 I HN 0.359 nan 8.210 nan 0.000 0.423 126 W N 6.857 128.138 121.300 -0.032 0.000 2.600 126 W HA 0.654 5.314 4.660 -0.000 0.000 0.325 126 W C -0.882 175.732 176.519 0.158 0.000 1.034 126 W CA -0.585 56.787 57.345 0.046 0.000 1.226 126 W CB 2.174 31.655 29.460 0.036 0.000 1.379 126 W HN 0.193 nan 8.180 nan 0.000 0.466 127 I N 3.257 124.026 120.570 0.332 0.000 2.582 127 I HA 0.388 4.558 4.170 -0.000 0.000 0.292 127 I C -0.341 175.991 176.117 0.358 0.000 1.066 127 I CA -0.849 60.607 61.300 0.260 0.000 1.053 127 I CB 2.333 40.267 38.000 -0.110 0.000 1.241 127 I HN 0.215 nan 8.210 nan 0.000 0.421 128 K N 3.793 124.312 120.400 0.198 0.000 2.480 128 K HA 0.491 4.811 4.320 -0.000 0.000 0.258 128 K C -0.751 175.718 176.600 -0.218 0.000 0.990 128 K CA -1.028 55.280 56.287 0.035 0.000 0.857 128 K CB 1.545 34.012 32.500 -0.056 0.000 1.384 128 K HN 0.536 nan 8.250 nan 0.000 0.446 129 N N 1.059 119.538 118.700 -0.369 0.000 2.727 129 N HA -0.193 4.547 4.740 -0.000 0.000 0.251 129 N C -1.233 174.150 175.510 -0.212 0.000 1.040 129 N CA 0.425 53.335 53.050 -0.233 0.000 0.712 129 N CB -1.013 37.423 38.487 -0.085 0.000 0.912 129 N HN 0.413 nan 8.380 nan 0.000 0.545 130 L N 0.253 121.185 121.223 -0.484 0.000 2.265 130 L HA 0.548 4.888 4.340 -0.000 0.000 0.288 130 L C -0.391 176.454 176.870 -0.041 0.000 1.058 130 L CA -0.375 54.342 54.840 -0.204 0.000 0.809 130 L CB 1.521 43.359 42.059 -0.368 0.000 1.179 130 L HN 0.001 nan 8.230 nan 0.000 0.429 131 V N 4.851 124.842 119.914 0.128 0.000 2.808 131 V HA 0.372 4.492 4.120 -0.000 0.000 0.308 131 V C -0.741 175.518 176.094 0.274 0.000 1.099 131 V CA -0.770 61.666 62.300 0.226 0.000 0.920 131 V CB 1.647 33.681 31.823 0.352 0.000 1.014 131 V HN 0.795 nan 8.190 nan 0.000 0.425 132 H N 2.407 121.530 119.070 0.087 0.000 2.463 132 H HA 0.669 5.225 4.556 -0.000 0.000 0.332 132 H C -0.815 174.559 175.328 0.077 0.000 1.127 132 H CA -0.063 55.977 56.048 -0.013 0.000 1.238 132 H CB 2.082 31.504 29.762 -0.566 0.000 1.478 132 H HN 0.700 nan 8.280 nan 0.000 0.499 133 S N 2.125 117.472 115.700 -0.589 0.000 2.513 133 S HA 0.122 4.592 4.470 -0.000 0.000 0.299 133 S C 1.125 175.205 174.600 -0.867 0.000 1.087 133 S CA -0.137 57.617 58.200 -0.743 0.000 1.012 133 S CB 1.117 63.897 63.200 -0.700 0.000 1.044 133 S HN 0.814 nan 8.310 nan 0.000 0.485 134 T N 1.668 115.939 114.554 -0.472 0.000 3.051 134 T HA 0.209 4.559 4.350 -0.000 0.000 0.269 134 T C 0.978 175.588 174.700 -0.150 0.000 1.127 134 T CA 0.526 62.532 62.100 -0.157 0.000 1.107 134 T CB -0.503 68.346 68.868 -0.033 0.000 0.898 134 T HN 0.682 nan 8.240 nan 0.000 0.517 135 G N 1.246 109.902 108.800 -0.240 0.000 2.531 135 G HA2 0.505 4.465 3.960 -0.000 0.000 0.313 135 G HA3 0.505 4.465 3.960 -0.000 0.000 0.313 135 G C -0.129 174.748 174.900 -0.039 0.000 1.238 135 G CA -0.350 44.676 45.100 -0.122 0.000 0.994 135 G HN 0.516 nan 8.290 nan 0.000 0.493 136 S N -1.087 114.622 115.700 0.016 0.000 2.600 136 S HA 0.441 4.911 4.470 -0.000 0.000 0.265 136 S C 1.712 176.382 174.600 0.115 0.000 1.325 136 S CA 0.365 58.599 58.200 0.057 0.000 1.002 136 S CB 1.339 64.568 63.200 0.049 0.000 0.921 136 S HN 1.315 nan 8.310 nan 0.000 0.554 137 A N 1.111 123.989 122.820 0.096 0.000 1.940 137 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 137 A C 1.730 179.379 177.584 0.110 0.000 1.176 137 A CA 1.813 53.902 52.037 0.088 0.000 0.631 137 A CB -1.133 17.879 19.000 0.020 0.000 0.814 137 A HN 0.875 nan 8.150 nan 0.000 0.446 138 D N 0.124 120.573 120.400 0.082 0.000 2.219 138 D HA -0.077 4.563 4.640 -0.000 0.000 0.205 138 D C 0.799 177.157 176.300 0.096 0.000 0.970 138 D CA 1.106 55.150 54.000 0.074 0.000 0.851 138 D CB -0.246 40.584 40.800 0.049 0.000 0.943 138 D HN 0.406 nan 8.370 nan 0.000 0.488 139 D N -0.647 119.818 120.400 0.109 0.000 2.339 139 D HA -0.033 4.607 4.640 -0.000 0.000 0.217 139 D C 0.230 176.628 176.300 0.162 0.000 1.050 139 D CA -0.252 53.810 54.000 0.102 0.000 0.856 139 D CB -0.144 40.691 40.800 0.058 0.000 0.922 139 D HN 0.128 nan 8.370 nan 0.000 0.518 140 F N 1.898 121.888 119.950 0.067 0.000 2.571 140 F HA -0.045 4.482 4.527 0.000 0.000 0.390 140 F C 0.194 176.062 175.800 0.113 0.000 1.043 140 F CA 0.137 58.222 58.000 0.141 0.000 1.164 140 F CB 0.447 39.504 39.000 0.095 0.000 1.049 140 F HN -0.345 nan 8.300 nan 0.000 0.552 141 V N 6.120 126.034 119.914 0.000 0.000 2.328 141 V HA 0.097 4.217 4.120 -0.000 0.000 0.278 141 V C -0.365 175.546 176.094 -0.304 0.000 1.021 141 V CA -0.873 61.375 62.300 -0.086 0.000 0.838 141 V CB 1.209 32.951 31.823 -0.134 0.000 0.999 141 V HN 0.561 nan 8.190 nan 0.000 0.447 142 D N 8.188 128.595 120.400 0.011 0.000 2.338 142 D HA 0.224 4.864 4.640 -0.000 0.000 0.255 142 D C -1.071 175.154 176.300 -0.124 0.000 1.237 142 D CA -1.856 52.215 54.000 0.119 0.000 0.883 142 D CB 1.771 42.714 40.800 0.238 0.000 1.087 142 D HN 0.247 nan 8.370 nan 0.000 0.485 143 P HA -0.094 nan 4.420 nan 0.000 0.223 143 P C 1.532 178.748 177.300 -0.140 0.000 1.151 143 P CA 0.364 63.312 63.100 -0.252 0.000 0.787 143 P CB 0.425 31.934 31.700 -0.318 0.000 0.788 144 I N 0.708 121.222 120.570 -0.092 0.000 2.163 144 I HA -0.177 3.993 4.170 -0.000 0.000 0.240 144 I C 1.997 177.880 176.117 -0.391 0.000 1.081 144 I CA 1.458 62.662 61.300 -0.160 0.000 1.353 144 I CB -1.742 36.211 38.000 -0.080 0.000 1.054 144 I HN 0.062 nan 8.210 nan 0.000 0.407 145 N N 0.924 119.491 118.700 -0.221 0.000 2.270 145 N HA -0.148 4.592 4.740 -0.000 0.000 0.181 145 N C 2.084 177.513 175.510 -0.134 0.000 1.016 145 N CA 0.678 53.622 53.050 -0.177 0.000 0.870 145 N CB -0.019 38.449 38.487 -0.032 0.000 0.979 145 N HN 0.314 nan 8.380 nan 0.000 0.431 146 L N -0.059 121.099 121.223 -0.108 0.000 2.046 146 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 146 L C 2.263 179.125 176.870 -0.014 0.000 1.077 146 L CA 1.673 56.475 54.840 -0.064 0.000 0.747 146 L CB -0.616 41.387 42.059 -0.095 0.000 0.896 146 L HN 0.257 nan 8.230 nan 0.000 0.432 147 H N -1.095 117.859 119.070 -0.193 0.000 2.387 147 H HA -0.142 4.414 4.556 -0.000 0.000 0.299 147 H C 0.535 175.837 175.328 -0.044 0.000 1.099 147 H CA 0.731 56.692 56.048 -0.145 0.000 1.315 147 H CB 0.058 29.705 29.762 -0.191 0.000 1.380 147 H HN 0.483 nan 8.280 nan 0.000 0.513 148 H N 0.000 119.079 119.070 0.014 0.000 2.539 148 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 148 H CA 0.000 56.015 56.048 -0.056 0.000 1.023 148 H CB 0.000 29.729 29.762 -0.055 0.000 1.292 148 H HN 0.000 nan 8.280 nan 0.000 0.496