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 3i4h_1_X DATA FIRST_RESID 3 DATA SEQUENCE HHHGSRFLIR LVPEDKDRAF KVPYNHQYYL QGLIYNAIKS SNPKLATYLH DATA SEQUENCE EVKGPKLFTY SLFMAEKREH PKGLPYFLGY KKGFFYFSTC VPEIAEALVN DATA SEQUENCE GLLMNPEVRL WDERFYLHEI KVLREPKKFN GSTFVTLSPI AVTVVXXXXX DATA SEQUENCE YDVPPMEKEF YSIIKDDLQD KYVMAYGDKP PSEFEMEVLI AKPKRFRXXX DATA SEQUENCE XXXQTAWHLV FRAYGNDDLL KVGYEVGFGE KNSLGFGMVK VEG 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 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.199 175.328 -0.215 0.000 0.993 3 H CA 0.000 55.912 56.048 -0.227 0.000 1.023 3 H CB 0.000 29.683 29.762 -0.131 0.000 1.292 4 H N 1.291 120.458 119.070 0.160 0.000 2.467 4 H HA 0.370 4.937 4.556 0.019 0.000 0.331 4 H C 0.433 175.989 175.328 0.380 0.000 1.120 4 H CA 0.043 56.159 56.048 0.113 0.000 1.270 4 H CB 1.441 30.986 29.762 -0.362 0.000 1.466 4 H HN 0.694 nan 8.280 nan 0.000 0.504 5 H N -1.458 117.777 119.070 0.274 0.000 3.003 5 H HA 0.509 5.076 4.556 0.019 0.000 0.327 5 H C -0.472 174.980 175.328 0.206 0.000 1.353 5 H CA -1.259 54.947 56.048 0.264 0.000 1.142 5 H CB 0.537 30.403 29.762 0.174 0.000 1.864 5 H HN 0.737 nan 8.280 nan 0.000 0.529 6 G N 0.427 109.289 108.800 0.103 0.000 2.372 6 G HA2 0.467 4.439 3.960 0.019 0.000 0.283 6 G HA3 0.467 4.439 3.960 0.019 0.000 0.283 6 G C -0.922 173.909 174.900 -0.115 0.000 1.177 6 G CA -0.566 44.547 45.100 0.021 0.000 0.842 6 G HN 0.542 nan 8.290 nan 0.000 0.503 7 S N 0.311 115.903 115.700 -0.180 0.000 2.521 7 S HA 0.681 5.162 4.470 0.019 0.000 0.295 7 S C -0.215 174.125 174.600 -0.434 0.000 1.098 7 S CA -0.726 57.276 58.200 -0.329 0.000 0.999 7 S CB 2.042 65.066 63.200 -0.293 0.000 1.034 7 S HN 0.784 nan 8.310 nan 0.000 0.483 8 R N 2.324 122.473 120.500 -0.585 0.000 2.604 8 R HA 0.663 5.015 4.340 0.019 0.000 0.281 8 R C -1.998 173.981 176.300 -0.536 0.000 1.020 8 R CA -0.467 55.412 56.100 -0.369 0.000 0.899 8 R CB 0.973 31.233 30.300 -0.067 0.000 1.205 8 R HN 0.582 nan 8.270 nan 0.000 0.450 9 F N 3.616 123.693 119.950 0.212 0.000 2.576 9 F HA 0.462 5.000 4.527 0.018 0.000 0.313 9 F C -0.798 175.037 175.800 0.059 0.000 1.078 9 F CA -1.307 56.764 58.000 0.119 0.000 0.921 9 F CB 2.087 41.135 39.000 0.079 0.000 1.232 9 F HN 0.285 nan 8.300 nan 0.000 0.459 10 L N 3.725 125.030 121.223 0.136 0.000 2.317 10 L HA 0.690 5.042 4.340 0.019 0.000 0.281 10 L C -1.182 175.541 176.870 -0.245 0.000 1.024 10 L CA -0.503 54.211 54.840 -0.209 0.000 0.810 10 L CB 1.223 43.117 42.059 -0.274 0.000 1.240 10 L HN 0.503 nan 8.230 nan 0.000 0.427 11 I N 5.297 125.607 120.570 -0.434 0.000 2.411 11 I HA 0.464 4.645 4.170 0.019 0.000 0.284 11 I C -0.262 175.701 176.117 -0.256 0.000 1.012 11 I CA -0.419 60.620 61.300 -0.435 0.000 1.119 11 I CB 1.071 38.589 38.000 -0.803 0.000 1.261 11 I HN 0.549 nan 8.210 nan 0.000 0.448 12 R N 5.749 126.170 120.500 -0.132 0.000 2.474 12 R HA 0.713 5.064 4.340 0.019 0.000 0.295 12 R C -1.304 175.043 176.300 0.078 0.000 0.980 12 R CA -1.004 55.102 56.100 0.011 0.000 0.934 12 R CB 1.715 32.033 30.300 0.030 0.000 1.101 12 R HN 0.274 nan 8.270 nan 0.000 0.469 13 L N 2.219 123.498 121.223 0.093 0.000 2.365 13 L HA 0.458 4.810 4.340 0.019 0.000 0.273 13 L C -0.584 176.377 176.870 0.152 0.000 1.000 13 L CA -0.748 54.147 54.840 0.090 0.000 0.819 13 L CB 1.929 43.937 42.059 -0.085 0.000 1.284 13 L HN 0.353 nan 8.230 nan 0.000 0.418 14 V N 5.518 125.546 119.914 0.190 0.000 2.630 14 V HA 0.734 4.865 4.120 0.019 0.000 0.305 14 V C -2.211 174.006 176.094 0.205 0.000 1.046 14 V CA -2.153 60.233 62.300 0.144 0.000 0.934 14 V CB 2.330 34.112 31.823 -0.068 0.000 1.003 14 V HN 0.697 nan 8.190 nan 0.000 0.451 15 P HA 0.186 nan 4.420 nan 0.000 0.274 15 P C 0.341 177.573 177.300 -0.113 0.000 1.237 15 P CA 0.068 63.055 63.100 -0.188 0.000 0.793 15 P CB 1.043 32.609 31.700 -0.223 0.000 0.977 16 E N 0.996 121.083 120.200 -0.190 0.000 2.065 16 E HA -0.221 4.141 4.350 0.019 0.000 0.201 16 E C 0.233 176.776 176.600 -0.096 0.000 1.016 16 E CA 1.810 58.137 56.400 -0.121 0.000 0.818 16 E CB -0.508 29.104 29.700 -0.146 0.000 0.749 16 E HN 0.594 nan 8.360 nan 0.000 0.453 17 D N -0.881 119.467 120.400 -0.085 0.000 2.274 17 D HA 0.071 4.722 4.640 0.019 0.000 0.239 17 D C 0.022 176.313 176.300 -0.015 0.000 1.104 17 D CA -0.355 53.615 54.000 -0.051 0.000 0.840 17 D CB 1.327 42.101 40.800 -0.042 0.000 1.100 17 D HN 0.032 nan 8.370 nan 0.000 0.477 18 K N 1.406 121.800 120.400 -0.011 0.000 2.228 18 K HA -0.120 4.212 4.320 0.019 0.000 0.205 18 K C -0.116 176.524 176.600 0.067 0.000 1.045 18 K CA 0.971 57.272 56.287 0.023 0.000 0.931 18 K CB -0.132 32.369 32.500 0.000 0.000 0.727 18 K HN 0.536 nan 8.250 nan 0.000 0.458 19 D N 0.697 121.128 120.400 0.051 0.000 2.425 19 D HA 0.359 5.011 4.640 0.019 0.000 0.240 19 D C -0.469 175.868 176.300 0.062 0.000 1.080 19 D CA -0.343 53.700 54.000 0.073 0.000 0.836 19 D CB 1.717 42.549 40.800 0.054 0.000 1.125 19 D HN 0.050 nan 8.370 nan 0.000 0.525 20 R N 0.511 121.062 120.500 0.085 0.000 3.399 20 R HA 0.405 4.757 4.340 0.019 0.000 0.279 20 R C -2.134 174.148 176.300 -0.030 0.000 0.944 20 R CA -0.620 55.503 56.100 0.038 0.000 0.819 20 R CB 0.264 30.565 30.300 0.002 0.000 1.379 20 R HN 0.441 nan 8.270 nan 0.000 0.531 21 A N 1.886 124.611 122.820 -0.158 0.000 2.303 21 A HA 0.647 4.979 4.320 0.019 0.000 0.320 21 A C -0.851 176.537 177.584 -0.325 0.000 1.192 21 A CA -0.548 51.170 52.037 -0.531 0.000 0.821 21 A CB 0.192 18.847 19.000 -0.574 0.000 1.188 21 A HN 0.471 nan 8.150 nan 0.000 0.492 22 F N 0.889 120.673 119.950 -0.277 0.000 2.404 22 F HA 0.633 5.176 4.527 0.026 0.000 0.339 22 F C 0.258 175.932 175.800 -0.210 0.000 1.105 22 F CA -1.111 56.777 58.000 -0.187 0.000 1.087 22 F CB 0.729 39.694 39.000 -0.058 0.000 1.143 22 F HN 0.455 nan 8.300 nan 0.000 0.491 23 K N 2.579 122.907 120.400 -0.120 0.000 2.355 23 K HA 0.484 4.815 4.320 0.019 0.000 0.270 23 K C -0.989 175.516 176.600 -0.159 0.000 1.003 23 K CA -0.642 55.441 56.287 -0.340 0.000 0.957 23 K CB 1.278 33.329 32.500 -0.748 0.000 0.939 23 K HN 0.576 nan 8.250 nan 0.000 0.482 24 V N 3.882 123.435 119.914 -0.602 0.000 2.409 24 V HA 0.200 4.331 4.120 0.019 0.000 0.290 24 V C -2.322 173.273 176.094 -0.832 0.000 1.017 24 V CA -2.396 59.354 62.300 -0.917 0.000 0.841 24 V CB 1.233 32.457 31.823 -0.999 0.000 1.003 24 V HN 0.675 nan 8.190 nan 0.000 0.426 25 P HA 0.068 nan 4.420 nan 0.000 0.267 25 P C 0.011 177.264 177.300 -0.078 0.000 1.200 25 P CA 0.211 63.097 63.100 -0.356 0.000 0.772 25 P CB 0.595 32.095 31.700 -0.334 0.000 0.855 26 Y N 0.475 120.902 120.300 0.212 0.000 2.314 26 Y HA -0.057 4.500 4.550 0.012 0.000 0.293 26 Y C 1.384 177.419 175.900 0.225 0.000 1.129 26 Y CA 1.281 59.568 58.100 0.311 0.000 1.201 26 Y CB -0.386 38.226 38.460 0.253 0.000 0.999 26 Y HN 0.394 nan 8.280 nan 0.000 0.541 27 N N -0.030 118.846 118.700 0.294 0.000 2.699 27 N HA 0.090 4.841 4.740 0.019 0.000 0.232 27 N C -0.557 174.994 175.510 0.070 0.000 1.027 27 N CA -0.175 52.968 53.050 0.155 0.000 0.920 27 N CB -0.005 38.635 38.487 0.255 0.000 1.148 27 N HN 0.255 nan 8.380 nan 0.000 0.509 28 H N 0.264 119.359 119.070 0.043 0.000 2.767 28 H HA 0.257 4.823 4.556 0.017 0.000 0.260 28 H C 0.919 176.320 175.328 0.122 0.000 1.172 28 H CA -0.413 55.701 56.048 0.110 0.000 1.048 28 H CB 0.206 29.807 29.762 -0.268 0.000 1.697 28 H HN 0.268 nan 8.280 nan 0.000 0.606 29 Q N 0.269 119.996 119.800 -0.123 0.000 2.061 29 Q HA -0.186 4.165 4.340 0.019 0.000 0.204 29 Q C 1.351 177.405 176.000 0.090 0.000 0.984 29 Q CA 1.681 57.446 55.803 -0.063 0.000 0.846 29 Q CB -0.679 27.961 28.738 -0.164 0.000 0.902 29 Q HN 0.601 nan 8.270 nan 0.000 0.421 30 Y N 0.093 120.320 120.300 -0.122 0.000 2.263 30 Y HA -0.198 4.363 4.550 0.018 0.000 0.292 30 Y C 1.782 177.554 175.900 -0.212 0.000 1.130 30 Y CA 0.822 58.799 58.100 -0.204 0.000 1.179 30 Y CB -0.273 38.003 38.460 -0.307 0.000 0.998 30 Y HN 0.054 nan 8.280 nan 0.000 0.532 31 Y N -1.220 119.125 120.300 0.074 0.000 2.114 31 Y HA -0.227 4.334 4.550 0.018 0.000 0.284 31 Y C 2.370 178.201 175.900 -0.114 0.000 1.143 31 Y CA 1.318 59.438 58.100 0.035 0.000 1.135 31 Y CB -1.182 37.542 38.460 0.439 0.000 0.980 31 Y HN 0.126 nan 8.280 nan 0.000 0.499 32 L N 0.523 121.827 121.223 0.135 0.000 2.042 32 L HA -0.252 4.100 4.340 0.019 0.000 0.210 32 L C 2.433 179.129 176.870 -0.289 0.000 1.076 32 L CA 1.891 56.653 54.840 -0.129 0.000 0.749 32 L CB -1.121 40.970 42.059 0.053 0.000 0.893 32 L HN 0.353 nan 8.230 nan 0.000 0.432 33 Q N -1.181 118.503 119.800 -0.193 0.000 2.167 33 Q HA -0.147 4.204 4.340 0.019 0.000 0.202 33 Q C 1.974 177.695 176.000 -0.466 0.000 0.970 33 Q CA 1.452 57.057 55.803 -0.330 0.000 0.855 33 Q CB -0.258 28.332 28.738 -0.247 0.000 0.911 33 Q HN 0.617 nan 8.270 nan 0.000 0.438 34 G N 1.622 110.164 108.800 -0.430 0.000 2.402 34 G HA2 -0.243 3.728 3.960 0.019 0.000 0.216 34 G HA3 -0.243 3.728 3.960 0.019 0.000 0.216 34 G C 1.441 176.226 174.900 -0.192 0.000 1.162 34 G CA 0.443 45.350 45.100 -0.321 0.000 0.777 34 G HN 0.351 nan 8.290 nan 0.000 0.539 35 L N 0.292 121.378 121.223 -0.228 0.000 1.990 35 L HA -0.121 4.230 4.340 0.019 0.000 0.213 35 L C 2.805 179.570 176.870 -0.175 0.000 1.072 35 L CA 1.555 56.264 54.840 -0.217 0.000 0.755 35 L CB -0.324 41.549 42.059 -0.311 0.000 0.889 35 L HN 0.129 nan 8.230 nan 0.000 0.432 36 I N -1.055 119.387 120.570 -0.214 0.000 2.163 36 I HA -0.301 3.881 4.170 0.019 0.000 0.240 36 I C 2.614 178.749 176.117 0.030 0.000 1.081 36 I CA 1.313 62.519 61.300 -0.158 0.000 1.353 36 I CB -1.509 36.349 38.000 -0.238 0.000 1.054 36 I HN 0.231 nan 8.210 nan 0.000 0.407 37 Y N 1.808 122.038 120.300 -0.117 0.000 2.165 37 Y HA -0.198 4.364 4.550 0.020 0.000 0.286 37 Y C 2.535 178.390 175.900 -0.075 0.000 1.155 37 Y CA 0.890 58.959 58.100 -0.052 0.000 1.164 37 Y CB -1.165 37.299 38.460 0.007 0.000 0.978 37 Y HN 0.304 nan 8.280 nan 0.000 0.513 38 N N -0.216 118.525 118.700 0.069 0.000 2.188 38 N HA -0.125 4.626 4.740 0.019 0.000 0.184 38 N C 2.047 177.529 175.510 -0.046 0.000 1.018 38 N CA 1.244 54.289 53.050 -0.008 0.000 0.858 38 N CB -0.608 37.853 38.487 -0.044 0.000 0.989 38 N HN 0.332 nan 8.380 nan 0.000 0.426 39 A N 1.104 123.879 122.820 -0.075 0.000 1.908 39 A HA -0.079 4.252 4.320 0.019 0.000 0.218 39 A C 2.291 179.813 177.584 -0.103 0.000 1.181 39 A CA 1.016 52.989 52.037 -0.105 0.000 0.627 39 A CB -0.621 18.293 19.000 -0.143 0.000 0.818 39 A HN 0.228 nan 8.150 nan 0.000 0.445 40 I N -1.301 119.208 120.570 -0.102 0.000 2.286 40 I HA -0.180 4.001 4.170 0.019 0.000 0.245 40 I C 2.475 178.548 176.117 -0.073 0.000 1.104 40 I CA 1.524 62.760 61.300 -0.106 0.000 1.397 40 I CB -0.218 37.699 38.000 -0.139 0.000 1.072 40 I HN 0.223 nan 8.210 nan 0.000 0.417 41 K N 0.603 120.968 120.400 -0.058 0.000 2.103 41 K HA -0.191 4.140 4.320 0.019 0.000 0.207 41 K C 2.354 178.930 176.600 -0.041 0.000 1.048 41 K CA 1.592 57.853 56.287 -0.042 0.000 0.930 41 K CB -0.156 32.329 32.500 -0.025 0.000 0.716 41 K HN 0.141 nan 8.250 nan 0.000 0.444 42 S N -0.400 115.272 115.700 -0.047 0.000 2.345 42 S HA -0.125 4.356 4.470 0.019 0.000 0.220 42 S C 1.923 176.494 174.600 -0.049 0.000 1.031 42 S CA 1.808 59.979 58.200 -0.048 0.000 0.996 42 S CB -0.408 62.758 63.200 -0.056 0.000 0.882 42 S HN 0.500 nan 8.310 nan 0.000 0.445 43 S N 0.370 116.035 115.700 -0.058 0.000 2.436 43 S HA 0.141 4.623 4.470 0.019 0.000 0.228 43 S C 0.717 175.290 174.600 -0.044 0.000 1.014 43 S CA 0.446 58.614 58.200 -0.054 0.000 0.950 43 S CB -0.262 62.898 63.200 -0.066 0.000 0.784 43 S HN 0.515 nan 8.310 nan 0.000 0.504 44 N N 1.017 119.692 118.700 -0.042 0.000 2.751 44 N HA 0.360 5.112 4.740 0.019 0.000 0.238 44 N C -2.927 172.569 175.510 -0.023 0.000 1.351 44 N CA -1.612 51.420 53.050 -0.030 0.000 0.751 44 N CB 1.559 40.029 38.487 -0.029 0.000 1.342 44 N HN -0.082 nan 8.380 nan 0.000 0.540 45 P HA -0.095 nan 4.420 nan 0.000 0.218 45 P C 1.341 178.641 177.300 0.001 0.000 1.149 45 P CA 0.999 64.090 63.100 -0.016 0.000 0.817 45 P CB 0.591 32.281 31.700 -0.018 0.000 0.785 46 K N -0.234 120.169 120.400 0.006 0.000 2.026 46 K HA -0.175 4.156 4.320 0.019 0.000 0.208 46 K C 1.948 178.580 176.600 0.055 0.000 1.048 46 K CA 1.247 57.549 56.287 0.025 0.000 0.929 46 K CB -0.774 31.734 32.500 0.013 0.000 0.713 46 K HN -0.029 nan 8.250 nan 0.000 0.439 47 L N 1.093 122.337 121.223 0.035 0.000 2.017 47 L HA -0.105 4.247 4.340 0.019 0.000 0.208 47 L C 2.217 179.146 176.870 0.098 0.000 1.073 47 L CA 2.216 57.096 54.840 0.068 0.000 0.745 47 L CB -0.820 41.253 42.059 0.023 0.000 0.894 47 L HN 0.230 nan 8.230 nan 0.000 0.432 48 A N -1.884 120.952 122.820 0.027 0.000 2.024 48 A HA -0.186 4.146 4.320 0.019 0.000 0.220 48 A C 2.222 179.822 177.584 0.026 0.000 1.164 48 A CA 2.175 54.205 52.037 -0.012 0.000 0.643 48 A CB -1.057 17.909 19.000 -0.056 0.000 0.806 48 A HN 0.559 nan 8.150 nan 0.000 0.451 49 T N -2.074 112.512 114.554 0.054 0.000 2.896 49 T HA -0.057 4.304 4.350 0.019 0.000 0.263 49 T C 1.725 176.489 174.700 0.106 0.000 1.050 49 T CA 1.248 63.386 62.100 0.063 0.000 1.140 49 T CB -0.355 68.538 68.868 0.042 0.000 0.877 49 T HN 0.600 nan 8.240 nan 0.000 0.457 50 Y N 1.997 122.314 120.300 0.028 0.000 2.165 50 Y HA -0.094 4.467 4.550 0.019 0.000 0.286 50 Y C 1.877 177.805 175.900 0.046 0.000 1.155 50 Y CA 1.253 59.373 58.100 0.035 0.000 1.164 50 Y CB -0.470 38.005 38.460 0.025 0.000 0.978 50 Y HN 0.114 nan 8.280 nan 0.000 0.513 51 L N -0.633 120.641 121.223 0.086 0.000 2.141 51 L HA -0.221 4.131 4.340 0.019 0.000 0.209 51 L C 2.607 179.431 176.870 -0.075 0.000 1.094 51 L CA 1.418 56.263 54.840 0.008 0.000 0.763 51 L CB -0.817 41.316 42.059 0.123 0.000 0.908 51 L HN 0.399 nan 8.230 nan 0.000 0.437 52 H N 0.380 119.381 119.070 -0.114 0.000 2.462 52 H HA -0.097 4.471 4.556 0.019 0.000 0.292 52 H C 1.684 176.961 175.328 -0.084 0.000 1.049 52 H CA 1.226 57.226 56.048 -0.080 0.000 1.334 52 H CB 0.572 30.303 29.762 -0.051 0.000 1.404 52 H HN 0.322 nan 8.280 nan 0.000 0.544 53 E N 0.624 120.779 120.200 -0.075 0.000 2.057 53 E HA 0.004 4.365 4.350 0.019 0.000 0.190 53 E C 0.911 177.376 176.600 -0.225 0.000 0.969 53 E CA 0.000 56.333 56.400 -0.113 0.000 0.812 53 E CB -0.689 28.956 29.700 -0.092 0.000 0.777 53 E HN 0.091 nan 8.360 nan 0.000 0.455 54 V N 2.828 122.510 119.914 -0.386 0.000 2.726 54 V HA -0.173 3.958 4.120 0.019 0.000 0.304 54 V C 0.117 176.091 176.094 -0.200 0.000 1.115 54 V CA 0.847 62.924 62.300 -0.373 0.000 1.264 54 V CB -0.016 31.452 31.823 -0.592 0.000 0.867 54 V HN 0.092 nan 8.190 nan 0.000 0.498 55 K N 5.570 125.886 120.400 -0.141 0.000 2.213 55 K HA 0.713 5.044 4.320 0.019 0.000 0.270 55 K C 0.259 176.811 176.600 -0.081 0.000 1.002 55 K CA 0.254 56.482 56.287 -0.099 0.000 0.868 55 K CB 1.573 34.028 32.500 -0.075 0.000 1.093 55 K HN 1.178 nan 8.250 nan 0.000 0.454 56 G N 3.033 111.786 108.800 -0.078 0.000 2.498 56 G HA2 -0.134 3.837 3.960 0.019 0.000 0.651 56 G HA3 -0.134 3.837 3.960 0.019 0.000 0.651 56 G C -2.882 171.967 174.900 -0.085 0.000 1.284 56 G CA -1.370 43.686 45.100 -0.074 0.000 0.950 56 G HN 0.400 nan 8.290 nan 0.000 0.511 57 P HA 0.245 nan 4.420 nan 0.000 0.266 57 P C 0.576 177.818 177.300 -0.096 0.000 1.195 57 P CA 0.051 63.081 63.100 -0.116 0.000 0.768 57 P CB 0.463 32.088 31.700 -0.126 0.000 0.838 58 K N 2.171 122.489 120.400 -0.136 0.000 2.393 58 K HA 0.179 4.511 4.320 0.019 0.000 0.193 58 K C 0.346 176.980 176.600 0.057 0.000 1.026 58 K CA 0.077 56.344 56.287 -0.034 0.000 1.064 58 K CB 0.054 32.507 32.500 -0.080 0.000 0.833 58 K HN 0.394 nan 8.250 nan 0.000 0.521 59 L N 0.450 121.628 121.223 -0.074 0.000 3.783 59 L HA -0.210 4.142 4.340 0.019 0.000 0.409 59 L C -0.586 176.350 176.870 0.110 0.000 1.223 59 L CA 0.218 55.042 54.840 -0.027 0.000 0.888 59 L CB -2.180 39.849 42.059 -0.049 0.000 2.018 59 L HN 0.257 nan 8.230 nan 0.000 0.780 60 F N -2.918 117.027 119.950 -0.008 0.000 2.693 60 F HA 0.858 5.396 4.527 0.018 0.000 0.309 60 F C -0.336 175.439 175.800 -0.042 0.000 1.129 60 F CA -0.247 57.721 58.000 -0.054 0.000 0.948 60 F CB 1.934 40.979 39.000 0.075 0.000 1.315 60 F HN -0.153 nan 8.300 nan 0.000 0.447 61 T N 0.743 115.321 114.554 0.039 0.000 2.731 61 T HA 0.791 5.153 4.350 0.019 0.000 0.300 61 T C -2.167 172.637 174.700 0.173 0.000 1.283 61 T CA -0.547 61.550 62.100 -0.004 0.000 1.005 61 T CB 1.531 70.333 68.868 -0.109 0.000 1.420 61 T HN 1.258 nan 8.240 nan 0.000 0.503 62 Y N -1.226 119.174 120.300 0.167 0.000 2.713 62 Y HA 0.712 5.273 4.550 0.018 0.000 0.335 62 Y C -0.154 175.902 175.900 0.261 0.000 1.222 62 Y CA -0.904 57.381 58.100 0.309 0.000 1.061 62 Y CB 0.256 39.070 38.460 0.590 0.000 1.314 62 Y HN 0.733 nan 8.280 nan 0.000 0.453 63 S N 1.007 117.023 115.700 0.528 0.000 2.690 63 S HA 0.713 5.194 4.470 0.019 0.000 0.285 63 S C -0.412 174.407 174.600 0.367 0.000 1.135 63 S CA -0.960 57.450 58.200 0.351 0.000 1.020 63 S CB 0.656 64.142 63.200 0.477 0.000 1.159 63 S HN 0.729 nan 8.310 nan 0.000 0.534 64 L N 0.678 122.082 121.223 0.301 0.000 2.452 64 L HA 0.329 4.680 4.340 0.019 0.000 0.267 64 L C 0.037 177.180 176.870 0.454 0.000 1.188 64 L CA -0.577 54.509 54.840 0.409 0.000 0.821 64 L CB 0.054 42.322 42.059 0.349 0.000 1.102 64 L HN 0.657 nan 8.230 nan 0.000 0.470 65 F N 2.719 122.828 119.950 0.265 0.000 2.506 65 F HA 0.302 4.838 4.527 0.016 0.000 0.371 65 F C 0.128 175.917 175.800 -0.019 0.000 1.078 65 F CA 0.091 58.087 58.000 -0.007 0.000 1.195 65 F CB 0.421 39.265 39.000 -0.260 0.000 1.099 65 F HN 0.313 nan 8.300 nan 0.000 0.548 66 M N 5.194 124.441 119.600 -0.588 0.000 2.716 66 M HA 0.701 5.192 4.480 0.019 0.000 0.307 66 M C -0.777 175.196 176.300 -0.545 0.000 1.223 66 M CA -0.830 54.196 55.300 -0.455 0.000 0.871 66 M CB 2.249 34.461 32.600 -0.647 0.000 1.739 66 M HN 0.580 nan 8.290 nan 0.000 0.475 67 A N 0.731 123.562 122.820 0.017 0.000 2.374 67 A HA 0.591 4.922 4.320 0.019 0.000 0.317 67 A C -0.937 176.869 177.584 0.371 0.000 1.094 67 A CA -0.663 51.537 52.037 0.272 0.000 0.765 67 A CB 1.129 20.402 19.000 0.455 0.000 1.268 67 A HN 0.823 nan 8.150 nan 0.000 0.438 68 E N 1.180 121.662 120.200 0.470 0.000 2.392 68 E HA 0.283 4.644 4.350 0.019 0.000 0.264 68 E C -0.318 176.464 176.600 0.303 0.000 1.024 68 E CA 0.084 56.711 56.400 0.378 0.000 0.903 68 E CB 0.221 30.115 29.700 0.323 0.000 0.963 68 E HN 0.564 nan 8.360 nan 0.000 0.432 69 K N 1.140 121.677 120.400 0.230 0.000 2.314 69 K HA -0.279 4.052 4.320 0.019 0.000 0.462 69 K C -0.378 176.358 176.600 0.228 0.000 1.492 69 K CA 1.308 57.708 56.287 0.188 0.000 1.069 69 K CB -0.221 32.350 32.500 0.118 0.000 1.481 69 K HN 0.475 nan 8.250 nan 0.000 0.850 70 R N 0.214 120.820 120.500 0.176 0.000 3.045 70 R HA 0.623 4.974 4.340 0.019 0.000 0.245 70 R C -1.142 175.241 176.300 0.138 0.000 1.333 70 R CA -0.965 55.224 56.100 0.149 0.000 1.036 70 R CB 1.332 31.590 30.300 -0.070 0.000 1.340 70 R HN 0.644 nan 8.270 nan 0.000 0.488 71 E N 1.020 121.234 120.200 0.023 0.000 2.677 71 E HA 0.094 4.455 4.350 0.019 0.000 0.330 71 E C -1.612 174.990 176.600 0.003 0.000 0.933 71 E CA -0.408 56.031 56.400 0.066 0.000 0.797 71 E CB 0.651 30.487 29.700 0.227 0.000 1.326 71 E HN 0.675 nan 8.360 nan 0.000 0.404 72 H N 4.475 123.656 119.070 0.185 0.000 2.597 72 H HA 0.352 4.913 4.556 0.008 0.000 0.303 72 H C -1.960 173.444 175.328 0.127 0.000 1.057 72 H CA -1.426 54.741 56.048 0.198 0.000 1.261 72 H CB 1.019 30.885 29.762 0.173 0.000 1.397 72 H HN 0.233 nan 8.280 nan 0.000 0.461 73 P HA 0.060 nan 4.420 nan 0.000 0.282 73 P C -0.185 177.165 177.300 0.082 0.000 1.286 73 P CA -0.516 62.632 63.100 0.080 0.000 0.777 73 P CB 0.878 32.558 31.700 -0.033 0.000 1.184 74 K N -0.266 120.155 120.400 0.036 0.000 2.211 74 K HA 0.496 4.827 4.320 0.019 0.000 0.275 74 K C 0.630 177.231 176.600 0.002 0.000 1.024 74 K CA 0.311 56.610 56.287 0.021 0.000 0.887 74 K CB -0.040 32.468 32.500 0.014 0.000 1.084 74 K HN 0.686 nan 8.250 nan 0.000 0.463 75 G N 2.771 111.571 108.800 0.001 0.000 2.390 75 G HA2 -0.253 3.719 3.960 0.019 0.000 0.299 75 G HA3 -0.253 3.719 3.960 0.019 0.000 0.299 75 G C -0.595 174.298 174.900 -0.012 0.000 1.002 75 G CA 0.079 45.175 45.100 -0.006 0.000 0.979 75 G HN 0.270 nan 8.290 nan 0.000 0.513 76 L N 0.129 121.337 121.223 -0.025 0.000 2.334 76 L HA 0.580 4.931 4.340 0.019 0.000 0.273 76 L C -0.510 176.353 176.870 -0.013 0.000 1.013 76 L CA -2.228 52.532 54.840 -0.133 0.000 0.816 76 L CB 1.565 43.373 42.059 -0.418 0.000 1.278 76 L HN -0.041 nan 8.230 nan 0.000 0.431 77 P HA -0.063 nan 4.420 nan 0.000 0.230 77 P C -0.776 176.636 177.300 0.187 0.000 1.158 77 P CA 0.978 64.192 63.100 0.189 0.000 0.769 77 P CB -0.043 31.763 31.700 0.176 0.000 0.807 78 Y N -0.815 119.470 120.300 -0.026 0.000 2.633 78 Y HA 0.654 5.220 4.550 0.026 0.000 0.339 78 Y C -0.036 175.667 175.900 -0.329 0.000 1.045 78 Y CA -2.352 55.538 58.100 -0.349 0.000 1.098 78 Y CB 0.348 38.611 38.460 -0.327 0.000 1.296 78 Y HN -0.196 nan 8.280 nan 0.000 0.494 79 F N 0.330 120.081 119.950 -0.333 0.000 2.525 79 F HA 0.831 5.369 4.527 0.018 0.000 0.346 79 F C -1.559 174.250 175.800 0.016 0.000 1.072 79 F CA -1.577 56.320 58.000 -0.172 0.000 1.033 79 F CB 0.675 39.506 39.000 -0.283 0.000 1.324 79 F HN 0.352 nan 8.300 nan 0.000 0.491 80 L N 1.314 122.561 121.223 0.040 0.000 2.329 80 L HA 0.733 5.084 4.340 0.019 0.000 0.279 80 L C 0.162 176.818 176.870 -0.356 0.000 1.014 80 L CA -0.388 54.313 54.840 -0.232 0.000 0.814 80 L CB 0.877 42.856 42.059 -0.133 0.000 1.257 80 L HN 1.026 nan 8.230 nan 0.000 0.424 81 G N 1.950 110.183 108.800 -0.943 0.000 2.630 81 G HA2 0.679 4.651 3.960 0.019 0.000 0.296 81 G HA3 0.679 4.651 3.960 0.019 0.000 0.296 81 G C -2.070 171.922 174.900 -1.514 0.000 1.285 81 G CA -0.239 44.288 45.100 -0.954 0.000 0.958 81 G HN 0.353 nan 8.290 nan 0.000 0.479 82 Y N -0.352 119.696 120.300 -0.419 0.000 2.504 82 Y HA 0.458 5.016 4.550 0.014 0.000 0.344 82 Y C 1.017 177.049 175.900 0.221 0.000 1.023 82 Y CA -0.696 57.353 58.100 -0.084 0.000 1.020 82 Y CB 2.813 41.255 38.460 -0.029 0.000 1.282 82 Y HN 0.775 nan 8.280 nan 0.000 0.454 83 K N 0.373 121.022 120.400 0.414 0.000 8.070 83 K HA -0.257 4.075 4.320 0.019 0.000 0.487 83 K C -0.567 176.244 176.600 0.352 0.000 0.363 83 K CA 1.828 58.313 56.287 0.330 0.000 1.957 83 K CB -0.703 31.948 32.500 0.252 0.000 0.676 83 K HN 0.667 nan 8.250 nan 0.000 0.908 84 K N -0.612 120.061 120.400 0.455 0.000 2.532 84 K HA 0.519 4.850 4.320 0.019 0.000 0.265 84 K C -0.891 175.985 176.600 0.459 0.000 0.948 84 K CA -0.205 56.310 56.287 0.379 0.000 0.842 84 K CB 2.503 35.178 32.500 0.291 0.000 1.392 84 K HN 0.258 nan 8.250 nan 0.000 0.436 85 G N 1.518 110.417 108.800 0.166 0.000 2.495 85 G HA2 0.808 4.779 3.960 0.019 0.000 0.318 85 G HA3 0.808 4.779 3.960 0.019 0.000 0.318 85 G C -1.259 173.448 174.900 -0.323 0.000 1.257 85 G CA -0.600 44.356 45.100 -0.241 0.000 0.962 85 G HN 0.469 nan 8.290 nan 0.000 0.483 86 F N 0.010 119.463 119.950 -0.829 0.000 2.741 86 F HA 0.872 5.410 4.527 0.018 0.000 0.313 86 F C -1.614 174.011 175.800 -0.292 0.000 1.153 86 F CA -2.202 55.533 58.000 -0.442 0.000 0.931 86 F CB 1.668 40.494 39.000 -0.290 0.000 1.335 86 F HN 0.774 nan 8.300 nan 0.000 0.460 87 F N -0.706 119.192 119.950 -0.087 0.000 2.725 87 F HA 0.751 5.288 4.527 0.017 0.000 0.309 87 F C -2.520 173.329 175.800 0.081 0.000 1.132 87 F CA -1.732 56.284 58.000 0.026 0.000 0.957 87 F CB 0.796 39.909 39.000 0.188 0.000 1.286 87 F HN 0.585 nan 8.300 nan 0.000 0.440 88 Y N 1.907 122.428 120.300 0.369 0.000 2.534 88 Y HA 0.749 5.309 4.550 0.017 0.000 0.329 88 Y C -0.868 175.309 175.900 0.462 0.000 1.154 88 Y CA -1.225 57.034 58.100 0.265 0.000 1.192 88 Y CB 1.874 40.472 38.460 0.229 0.000 1.275 88 Y HN 0.735 nan 8.280 nan 0.000 0.491 89 F N 0.752 120.944 119.950 0.405 0.000 2.591 89 F HA 0.666 5.204 4.527 0.018 0.000 0.309 89 F C -0.966 175.007 175.800 0.288 0.000 1.098 89 F CA -0.514 57.753 58.000 0.445 0.000 0.937 89 F CB 1.915 41.162 39.000 0.413 0.000 1.250 89 F HN 0.377 nan 8.300 nan 0.000 0.447 90 S N 3.502 118.813 115.700 -0.647 0.000 2.541 90 S HA 0.783 5.265 4.470 0.019 0.000 0.271 90 S C -1.332 173.030 174.600 -0.398 0.000 1.133 90 S CA -0.178 57.800 58.200 -0.371 0.000 0.876 90 S CB 1.864 64.940 63.200 -0.206 0.000 1.105 90 S HN 1.075 nan 8.310 nan 0.000 0.470 91 T N 0.464 114.923 114.554 -0.159 0.000 2.821 91 T HA 0.434 4.796 4.350 0.019 0.000 0.306 91 T C 0.454 175.146 174.700 -0.012 0.000 1.313 91 T CA -0.041 62.049 62.100 -0.017 0.000 1.012 91 T CB 0.825 69.793 68.868 0.167 0.000 1.298 91 T HN 1.225 nan 8.240 nan 0.000 0.502 92 C N 1.802 121.098 119.300 -0.007 0.000 3.038 92 C HA 0.660 5.131 4.460 0.019 0.000 0.279 92 C C 0.199 175.232 174.990 0.072 0.000 1.276 92 C CA -0.466 58.542 59.018 -0.017 0.000 1.697 92 C CB -1.349 26.333 27.740 -0.098 0.000 2.032 92 C HN 0.517 nan 8.230 nan 0.000 0.636 93 V N 2.849 122.828 119.914 0.109 0.000 2.334 93 V HA 0.293 4.424 4.120 0.019 0.000 0.267 93 V C -1.366 174.812 176.094 0.140 0.000 1.040 93 V CA -0.773 61.632 62.300 0.175 0.000 0.866 93 V CB 1.058 32.983 31.823 0.169 0.000 1.019 93 V HN 0.135 nan 8.190 nan 0.000 0.468 94 P HA -0.132 nan 4.420 nan 0.000 0.220 94 P C 1.442 178.815 177.300 0.121 0.000 1.148 94 P CA 0.866 64.046 63.100 0.133 0.000 0.803 94 P CB 0.479 32.309 31.700 0.217 0.000 0.782 95 E N -0.383 119.873 120.200 0.094 0.000 2.208 95 E HA -0.094 4.267 4.350 0.019 0.000 0.193 95 E C 1.757 178.388 176.600 0.053 0.000 0.988 95 E CA 0.615 57.048 56.400 0.055 0.000 0.828 95 E CB -0.314 29.397 29.700 0.018 0.000 0.763 95 E HN 0.184 nan 8.360 nan 0.000 0.478 96 I N 0.571 121.194 120.570 0.087 0.000 2.406 96 I HA -0.134 4.048 4.170 0.019 0.000 0.249 96 I C 2.529 178.710 176.117 0.108 0.000 1.122 96 I CA 0.730 62.075 61.300 0.075 0.000 1.431 96 I CB -0.284 37.794 38.000 0.129 0.000 1.087 96 I HN 0.132 nan 8.210 nan 0.000 0.424 97 A N 0.882 123.834 122.820 0.219 0.000 1.877 97 A HA -0.216 4.116 4.320 0.019 0.000 0.216 97 A C 2.193 179.863 177.584 0.142 0.000 1.186 97 A CA 1.638 53.871 52.037 0.327 0.000 0.620 97 A CB -0.593 18.663 19.000 0.427 0.000 0.822 97 A HN 0.395 nan 8.150 nan 0.000 0.443 98 E N -0.257 120.001 120.200 0.098 0.000 2.085 98 E HA -0.159 4.202 4.350 0.019 0.000 0.194 98 E C 2.300 178.872 176.600 -0.046 0.000 0.994 98 E CA 1.130 57.541 56.400 0.019 0.000 0.801 98 E CB -0.306 29.416 29.700 0.037 0.000 0.743 98 E HN 0.622 nan 8.360 nan 0.000 0.453 99 A N 1.527 124.320 122.820 -0.046 0.000 1.902 99 A HA -0.152 4.180 4.320 0.019 0.000 0.217 99 A C 2.142 179.643 177.584 -0.138 0.000 1.181 99 A CA 0.909 52.897 52.037 -0.081 0.000 0.623 99 A CB -0.523 18.434 19.000 -0.073 0.000 0.818 99 A HN 0.260 nan 8.150 nan 0.000 0.443 100 L N 0.572 121.678 121.223 -0.194 0.000 2.056 100 L HA -0.101 4.250 4.340 0.019 0.000 0.207 100 L C 2.575 179.269 176.870 -0.293 0.000 1.078 100 L CA 2.727 57.378 54.840 -0.315 0.000 0.749 100 L CB -0.848 40.845 42.059 -0.610 0.000 0.901 100 L HN 0.404 nan 8.230 nan 0.000 0.433 101 V N -0.975 118.768 119.914 -0.286 0.000 2.407 101 V HA -0.201 3.931 4.120 0.019 0.000 0.245 101 V C 2.072 178.033 176.094 -0.221 0.000 1.041 101 V CA 1.907 64.013 62.300 -0.324 0.000 1.040 101 V CB -0.783 30.753 31.823 -0.478 0.000 0.671 101 V HN 0.529 nan 8.190 nan 0.000 0.455 102 N N 1.049 119.650 118.700 -0.165 0.000 2.149 102 N HA -0.110 4.641 4.740 0.019 0.000 0.188 102 N C 1.870 177.309 175.510 -0.119 0.000 1.019 102 N CA 1.308 54.285 53.050 -0.121 0.000 0.857 102 N CB -0.473 37.961 38.487 -0.090 0.000 0.997 102 N HN 0.657 nan 8.380 nan 0.000 0.426 103 G N 1.526 110.248 108.800 -0.130 0.000 2.421 103 G HA2 -0.175 3.796 3.960 0.019 0.000 0.216 103 G HA3 -0.175 3.796 3.960 0.019 0.000 0.216 103 G C 1.479 176.300 174.900 -0.132 0.000 1.171 103 G CA 0.367 45.394 45.100 -0.121 0.000 0.775 103 G HN 0.144 nan 8.290 nan 0.000 0.543 104 L N 0.027 121.155 121.223 -0.159 0.000 2.275 104 L HA 0.053 4.404 4.340 0.019 0.000 0.215 104 L C 2.696 179.466 176.870 -0.166 0.000 1.119 104 L CA 0.270 55.013 54.840 -0.162 0.000 0.790 104 L CB -0.261 41.694 42.059 -0.174 0.000 0.919 104 L HN 0.199 nan 8.230 nan 0.000 0.443 105 L N -1.445 119.689 121.223 -0.150 0.000 2.084 105 L HA -0.090 4.261 4.340 0.019 0.000 0.202 105 L C 2.477 179.286 176.870 -0.101 0.000 1.074 105 L CA 0.897 55.661 54.840 -0.126 0.000 0.757 105 L CB -0.404 41.590 42.059 -0.108 0.000 0.918 105 L HN 0.183 nan 8.230 nan 0.000 0.444 106 M N 0.019 119.565 119.600 -0.090 0.000 2.426 106 M HA -0.139 4.352 4.480 0.019 0.000 0.261 106 M C -0.312 175.944 176.300 -0.074 0.000 1.068 106 M CA 1.363 56.620 55.300 -0.072 0.000 1.066 106 M CB -0.327 32.233 32.600 -0.066 0.000 1.399 106 M HN 0.393 nan 8.290 nan 0.000 0.449 107 N N -0.418 118.223 118.700 -0.098 0.000 2.369 107 N HA 0.282 5.033 4.740 0.019 0.000 0.287 107 N C -2.608 172.801 175.510 -0.168 0.000 1.067 107 N CA -1.279 51.707 53.050 -0.107 0.000 0.888 107 N CB 2.124 40.555 38.487 -0.093 0.000 1.616 107 N HN -0.154 nan 8.380 nan 0.000 0.482 108 P HA 0.198 nan 4.420 nan 0.000 0.300 108 P C -0.645 176.323 177.300 -0.553 0.000 1.349 108 P CA 0.333 63.151 63.100 -0.470 0.000 1.054 108 P CB 1.191 32.545 31.700 -0.575 0.000 1.548 109 E N 0.976 121.054 120.200 -0.203 0.000 2.081 109 E HA 0.351 4.712 4.350 0.019 0.000 0.276 109 E C -0.317 176.235 176.600 -0.080 0.000 0.950 109 E CA -0.726 55.646 56.400 -0.048 0.000 0.776 109 E CB 2.097 31.830 29.700 0.054 0.000 1.094 109 E HN -0.081 nan 8.360 nan 0.000 0.402 110 V N 1.986 121.858 119.914 -0.070 0.000 2.667 110 V HA 0.666 4.798 4.120 0.019 0.000 0.308 110 V C -0.791 175.241 176.094 -0.103 0.000 1.048 110 V CA -0.852 61.390 62.300 -0.097 0.000 0.928 110 V CB 1.774 33.524 31.823 -0.122 0.000 1.004 110 V HN 0.494 nan 8.190 nan 0.000 0.444 111 R N 4.630 125.031 120.500 -0.165 0.000 2.360 111 R HA 0.739 5.090 4.340 0.019 0.000 0.318 111 R C -1.068 175.022 176.300 -0.350 0.000 0.950 111 R CA -0.332 55.637 56.100 -0.217 0.000 0.837 111 R CB 1.410 31.612 30.300 -0.163 0.000 1.165 111 R HN 0.895 nan 8.270 nan 0.000 0.458 112 L N 4.468 125.348 121.223 -0.571 0.000 2.362 112 L HA 0.481 4.832 4.340 0.019 0.000 0.275 112 L C -0.054 176.028 176.870 -1.312 0.000 0.998 112 L CA -0.783 53.404 54.840 -1.087 0.000 0.820 112 L CB 1.112 42.023 42.059 -1.913 0.000 1.270 112 L HN 0.783 nan 8.230 nan 0.000 0.415 113 W N 2.418 123.419 121.300 -0.497 0.000 1.816 113 W HA -0.410 4.264 4.660 0.023 0.000 0.276 113 W C 0.940 177.239 176.519 -0.367 0.000 1.064 113 W CA 1.394 58.271 57.345 -0.780 0.000 1.013 113 W CB -1.131 27.714 29.460 -1.025 0.000 0.878 113 W HN 0.731 nan 8.180 nan 0.000 0.555 114 D N 0.706 121.094 120.400 -0.020 0.000 2.325 114 D HA 0.069 4.720 4.640 0.019 0.000 0.225 114 D C 0.163 176.353 176.300 -0.184 0.000 1.096 114 D CA 0.641 54.587 54.000 -0.090 0.000 0.844 114 D CB -0.446 40.326 40.800 -0.047 0.000 0.925 114 D HN 0.460 nan 8.370 nan 0.000 0.513 115 E N 0.585 120.577 120.200 -0.347 0.000 2.235 115 E HA 0.466 4.828 4.350 0.019 0.000 0.265 115 E C -0.242 176.040 176.600 -0.530 0.000 0.940 115 E CA -0.782 55.340 56.400 -0.462 0.000 0.819 115 E CB 2.213 31.578 29.700 -0.559 0.000 1.206 115 E HN 0.031 nan 8.360 nan 0.000 0.409 116 R N 1.358 121.501 120.500 -0.595 0.000 2.343 116 R HA 0.506 4.857 4.340 0.019 0.000 0.320 116 R C -0.927 175.053 176.300 -0.534 0.000 0.956 116 R CA -0.370 55.483 56.100 -0.411 0.000 0.836 116 R CB 0.796 30.947 30.300 -0.249 0.000 1.151 116 R HN 0.307 nan 8.270 nan 0.000 0.450 117 F N 1.366 121.210 119.950 -0.176 0.000 2.603 117 F HA 0.364 4.901 4.527 0.017 0.000 0.317 117 F C -0.727 175.062 175.800 -0.019 0.000 1.066 117 F CA -0.918 56.998 58.000 -0.140 0.000 0.941 117 F CB 1.548 40.413 39.000 -0.224 0.000 1.291 117 F HN 0.333 nan 8.300 nan 0.000 0.472 118 Y N 2.119 122.478 120.300 0.097 0.000 2.393 118 Y HA 0.565 5.126 4.550 0.018 0.000 0.341 118 Y C -0.684 175.259 175.900 0.072 0.000 0.988 118 Y CA -1.401 56.725 58.100 0.044 0.000 1.078 118 Y CB 1.473 39.937 38.460 0.006 0.000 1.203 118 Y HN 0.535 nan 8.280 nan 0.000 0.453 119 L N 6.674 127.641 121.223 -0.427 0.000 2.745 119 L HA -0.043 4.308 4.340 0.019 0.000 0.273 119 L C 0.976 177.832 176.870 -0.023 0.000 1.156 119 L CA 1.145 55.835 54.840 -0.249 0.000 0.982 119 L CB -0.534 41.318 42.059 -0.344 0.000 1.295 119 L HN 0.928 nan 8.230 nan 0.000 0.483 120 H N 4.284 123.354 119.070 0.000 0.000 2.268 120 H HA 0.151 4.718 4.556 0.019 0.000 0.313 120 H C -0.208 175.118 175.328 -0.004 0.000 1.056 120 H CA 0.828 56.914 56.048 0.063 0.000 1.369 120 H CB 0.663 30.470 29.762 0.075 0.000 1.422 120 H HN 0.767 nan 8.280 nan 0.000 0.520 121 E N 0.507 120.604 120.200 -0.172 0.000 2.383 121 E HA 0.422 4.784 4.350 0.019 0.000 0.275 121 E C -1.428 175.063 176.600 -0.181 0.000 0.918 121 E CA -0.767 55.492 56.400 -0.235 0.000 0.764 121 E CB 2.722 32.215 29.700 -0.346 0.000 1.252 121 E HN 0.210 nan 8.360 nan 0.000 0.449 122 I N 1.531 121.999 120.570 -0.169 0.000 2.382 122 I HA 0.288 4.469 4.170 0.019 0.000 0.286 122 I C -0.392 175.672 176.117 -0.088 0.000 1.002 122 I CA -0.739 60.460 61.300 -0.168 0.000 1.135 122 I CB 1.641 39.487 38.000 -0.256 0.000 1.288 122 I HN 0.348 nan 8.210 nan 0.000 0.448 123 K N 6.515 126.889 120.400 -0.043 0.000 2.263 123 K HA 0.486 4.817 4.320 0.019 0.000 0.272 123 K C -0.809 175.901 176.600 0.183 0.000 1.033 123 K CA -0.586 55.718 56.287 0.028 0.000 0.884 123 K CB 1.169 33.651 32.500 -0.030 0.000 1.107 123 K HN 0.402 nan 8.250 nan 0.000 0.460 124 V N 5.699 125.755 119.914 0.236 0.000 2.637 124 V HA 0.166 4.297 4.120 0.019 0.000 0.296 124 V C 0.213 176.395 176.094 0.146 0.000 1.046 124 V CA -0.322 62.148 62.300 0.284 0.000 1.066 124 V CB 0.436 32.407 31.823 0.248 0.000 0.968 124 V HN 0.644 nan 8.190 nan 0.000 0.483 125 L N 4.865 126.149 121.223 0.101 0.000 2.362 125 L HA 0.547 4.898 4.340 0.019 0.000 0.275 125 L C 0.422 177.355 176.870 0.105 0.000 0.998 125 L CA -0.669 54.238 54.840 0.113 0.000 0.820 125 L CB 1.756 43.908 42.059 0.155 0.000 1.270 125 L HN 0.564 nan 8.230 nan 0.000 0.415 126 R N 2.219 122.779 120.500 0.100 0.000 2.537 126 R HA 0.072 4.423 4.340 0.019 0.000 0.280 126 R C -0.134 176.240 176.300 0.122 0.000 1.058 126 R CA 0.045 56.201 56.100 0.092 0.000 1.057 126 R CB 0.789 31.125 30.300 0.060 0.000 0.973 126 R HN 0.582 nan 8.270 nan 0.000 0.438 127 E N 4.443 124.721 120.200 0.130 0.000 2.227 127 E HA 0.220 4.582 4.350 0.019 0.000 0.282 127 E C -2.145 174.449 176.600 -0.009 0.000 1.015 127 E CA -2.015 54.484 56.400 0.165 0.000 0.823 127 E CB 1.011 30.854 29.700 0.238 0.000 1.081 127 E HN 0.265 nan 8.360 nan 0.000 0.396 128 P HA -0.074 nan 4.420 nan 0.000 0.262 128 P C 0.265 177.270 177.300 -0.491 0.000 1.182 128 P CA -0.121 62.730 63.100 -0.414 0.000 0.761 128 P CB 0.564 31.850 31.700 -0.689 0.000 0.795 129 K N 2.009 122.215 120.400 -0.323 0.000 2.044 129 K HA -0.145 4.187 4.320 0.019 0.000 0.210 129 K C 0.831 177.222 176.600 -0.348 0.000 1.049 129 K CA 1.941 58.081 56.287 -0.244 0.000 0.927 129 K CB -0.440 31.970 32.500 -0.150 0.000 0.713 129 K HN 0.534 nan 8.250 nan 0.000 0.443 130 K N -1.876 118.221 120.400 -0.506 0.000 2.495 130 K HA 0.410 4.741 4.320 0.019 0.000 0.268 130 K C 0.121 176.280 176.600 -0.735 0.000 1.008 130 K CA -0.673 55.322 56.287 -0.488 0.000 0.882 130 K CB 0.048 32.459 32.500 -0.149 0.000 1.443 130 K HN -0.115 nan 8.250 nan 0.000 0.447 131 F N -1.255 118.720 119.950 0.041 0.000 2.729 131 F HA 0.302 4.840 4.527 0.018 0.000 0.304 131 F C 0.335 176.226 175.800 0.152 0.000 1.008 131 F CA -0.503 57.587 58.000 0.150 0.000 1.188 131 F CB 0.097 39.230 39.000 0.223 0.000 0.980 131 F HN 0.529 nan 8.300 nan 0.000 0.627 132 N N 1.316 120.178 118.700 0.270 0.000 2.256 132 N HA 0.201 4.953 4.740 0.019 0.000 0.277 132 N C 0.985 176.542 175.510 0.078 0.000 1.362 132 N CA 1.459 54.615 53.050 0.177 0.000 0.861 132 N CB 0.269 38.852 38.487 0.159 0.000 1.136 132 N HN 0.582 nan 8.380 nan 0.000 0.492 133 G N 1.379 110.134 108.800 -0.074 0.000 2.195 133 G HA2 -0.227 3.744 3.960 0.019 0.000 0.224 133 G HA3 -0.227 3.744 3.960 0.019 0.000 0.224 133 G C 0.125 174.896 174.900 -0.215 0.000 0.990 133 G CA 0.242 45.241 45.100 -0.169 0.000 0.639 133 G HN 0.664 nan 8.290 nan 0.000 0.514 134 S N 0.610 116.184 115.700 -0.210 0.000 2.652 134 S HA 0.665 5.146 4.470 0.019 0.000 0.270 134 S C 0.431 174.687 174.600 -0.573 0.000 1.243 134 S CA 0.268 58.206 58.200 -0.436 0.000 0.999 134 S CB 1.383 64.184 63.200 -0.663 0.000 0.973 134 S HN 0.467 nan 8.310 nan 0.000 0.544 135 T N 2.339 116.536 114.554 -0.595 0.000 2.837 135 T HA 0.552 4.913 4.350 0.019 0.000 0.285 135 T C -0.728 173.442 174.700 -0.883 0.000 0.984 135 T CA -0.143 61.638 62.100 -0.532 0.000 1.049 135 T CB 0.071 68.760 68.868 -0.297 0.000 0.947 135 T HN 0.315 nan 8.240 nan 0.000 0.472 136 F N 0.990 120.597 119.950 -0.573 0.000 2.522 136 F HA 0.660 5.198 4.527 0.018 0.000 0.324 136 F C -0.100 175.377 175.800 -0.538 0.000 1.077 136 F CA -1.061 56.560 58.000 -0.632 0.000 0.944 136 F CB 1.708 40.008 39.000 -1.167 0.000 1.175 136 F HN 0.193 nan 8.300 nan 0.000 0.468 137 V N 0.859 120.703 119.914 -0.117 0.000 2.604 137 V HA 0.395 4.526 4.120 0.019 0.000 0.305 137 V C -0.334 175.749 176.094 -0.020 0.000 1.043 137 V CA -1.089 61.164 62.300 -0.078 0.000 0.888 137 V CB 2.080 33.897 31.823 -0.010 0.000 0.995 137 V HN 0.856 nan 8.190 nan 0.000 0.429 138 T N 2.695 117.215 114.554 -0.057 0.000 2.919 138 T HA 0.427 4.789 4.350 0.019 0.000 0.302 138 T C 0.918 175.686 174.700 0.114 0.000 1.031 138 T CA -0.239 61.898 62.100 0.061 0.000 1.127 138 T CB 0.874 69.804 68.868 0.103 0.000 0.952 138 T HN 0.420 nan 8.240 nan 0.000 0.540 139 L N 1.605 122.892 121.223 0.107 0.000 2.316 139 L HA 0.165 4.516 4.340 0.019 0.000 0.207 139 L C 1.367 178.335 176.870 0.163 0.000 1.070 139 L CA 0.148 55.060 54.840 0.121 0.000 0.820 139 L CB -0.034 42.032 42.059 0.011 0.000 0.992 139 L HN 0.833 nan 8.230 nan 0.000 0.466 140 S N -0.363 115.406 115.700 0.116 0.000 2.532 140 S HA 0.552 5.034 4.470 0.019 0.000 0.301 140 S C -2.697 171.980 174.600 0.129 0.000 1.083 140 S CA -1.767 56.468 58.200 0.058 0.000 1.025 140 S CB 1.528 64.662 63.200 -0.110 0.000 1.056 140 S HN -0.152 nan 8.310 nan 0.000 0.494 141 P HA 0.213 nan 4.420 nan 0.000 0.268 141 P C -0.771 176.782 177.300 0.422 0.000 1.208 141 P CA -0.230 63.076 63.100 0.343 0.000 0.777 141 P CB 0.314 32.270 31.700 0.427 0.000 0.875 142 I N 1.488 122.308 120.570 0.417 0.000 2.325 142 I HA 0.299 4.480 4.170 0.019 0.000 0.291 142 I C 0.712 177.073 176.117 0.407 0.000 1.019 142 I CA -0.442 61.078 61.300 0.368 0.000 1.302 142 I CB 0.969 39.134 38.000 0.274 0.000 1.401 142 I HN 0.309 nan 8.210 nan 0.000 0.485 143 A N 7.194 130.162 122.820 0.247 0.000 2.260 143 A HA 0.712 5.043 4.320 0.019 0.000 0.308 143 A C -0.581 177.017 177.584 0.022 0.000 1.254 143 A CA -0.415 51.682 52.037 0.099 0.000 0.874 143 A CB 0.575 19.445 19.000 -0.217 0.000 1.153 143 A HN 0.466 nan 8.150 nan 0.000 0.527 144 V N 2.734 122.692 119.914 0.073 0.000 2.487 144 V HA 0.721 4.852 4.120 0.019 0.000 0.298 144 V C 0.204 176.324 176.094 0.043 0.000 1.028 144 V CA -0.204 62.080 62.300 -0.026 0.000 0.860 144 V CB 1.676 33.413 31.823 -0.145 0.000 0.991 144 V HN 1.075 nan 8.190 nan 0.000 0.427 145 T N 1.432 115.984 114.554 -0.003 0.000 2.900 145 T HA 0.790 5.151 4.350 0.019 0.000 0.295 145 T C -1.099 173.615 174.700 0.024 0.000 1.044 145 T CA -0.796 61.319 62.100 0.025 0.000 0.995 145 T CB 1.967 70.825 68.868 -0.016 0.000 1.072 145 T HN 0.523 nan 8.240 nan 0.000 0.473 146 V N 2.865 122.825 119.914 0.077 0.000 2.680 146 V HA 0.871 5.003 4.120 0.019 0.000 0.309 146 V C -0.867 175.289 176.094 0.104 0.000 1.052 146 V CA -0.339 62.005 62.300 0.072 0.000 0.908 146 V CB 1.720 33.582 31.823 0.064 0.000 1.001 146 V HN 1.036 nan 8.190 nan 0.000 0.431 154 D N 1.249 121.777 120.400 0.214 0.000 2.425 154 D HA 0.357 5.008 4.640 0.019 0.000 0.247 154 D C -0.630 175.794 176.300 0.207 0.000 1.147 154 D CA 0.262 54.378 54.000 0.194 0.000 0.879 154 D CB 1.419 42.330 40.800 0.185 0.000 1.179 154 D HN 0.274 nan 8.370 nan 0.000 0.456 155 V N 5.363 125.412 119.914 0.226 0.000 2.293 155 V HA 0.211 4.342 4.120 0.019 0.000 0.275 155 V C -2.060 174.157 176.094 0.206 0.000 1.021 155 V CA -1.698 60.714 62.300 0.186 0.000 0.815 155 V CB 1.229 33.147 31.823 0.159 0.000 1.025 155 V HN 0.352 nan 8.190 nan 0.000 0.448 156 P HA 0.078 nan 4.420 nan 0.000 0.267 156 P C -1.823 174.985 177.300 -0.820 0.000 1.201 156 P CA -1.017 61.878 63.100 -0.341 0.000 0.775 156 P CB 0.218 31.803 31.700 -0.191 0.000 0.854 157 P HA -0.111 nan 4.420 nan 0.000 0.230 157 P C 1.048 177.820 177.300 -0.881 0.000 1.158 157 P CA 1.464 63.315 63.100 -2.082 0.000 0.769 157 P CB -0.276 30.230 31.700 -1.990 0.000 0.807 158 M N -1.779 117.467 119.600 -0.590 0.000 2.447 158 M HA 0.138 4.629 4.480 0.019 0.000 0.264 158 M C 0.571 176.789 176.300 -0.136 0.000 1.095 158 M CA 0.665 55.805 55.300 -0.266 0.000 1.125 158 M CB -0.490 31.985 32.600 -0.208 0.000 1.389 158 M HN -0.259 nan 8.290 nan 0.000 0.459 159 E N 1.410 121.515 120.200 -0.158 0.000 2.374 159 E HA 0.086 4.447 4.350 0.019 0.000 0.260 159 E C -0.108 176.518 176.600 0.044 0.000 1.101 159 E CA -0.270 56.104 56.400 -0.043 0.000 0.907 159 E CB 0.958 30.637 29.700 -0.035 0.000 1.014 159 E HN 0.123 nan 8.360 nan 0.000 0.427 160 K N 1.027 121.502 120.400 0.126 0.000 2.361 160 K HA -0.018 4.313 4.320 0.019 0.000 0.194 160 K C 1.558 178.307 176.600 0.249 0.000 1.032 160 K CA 0.505 56.958 56.287 0.277 0.000 1.048 160 K CB 0.259 32.864 32.500 0.175 0.000 0.842 160 K HN 0.511 nan 8.250 nan 0.000 0.526 161 E N -0.687 119.594 120.200 0.134 0.000 2.150 161 E HA -0.171 4.191 4.350 0.019 0.000 0.193 161 E C 1.250 177.896 176.600 0.077 0.000 0.985 161 E CA 0.635 57.092 56.400 0.095 0.000 0.814 161 E CB -0.136 29.597 29.700 0.056 0.000 0.752 161 E HN 0.313 nan 8.360 nan 0.000 0.466 162 F N 0.382 120.238 119.950 -0.158 0.000 2.063 162 F HA -0.350 4.188 4.527 0.019 0.000 0.297 162 F C 1.562 177.179 175.800 -0.305 0.000 1.099 162 F CA 2.009 59.801 58.000 -0.347 0.000 1.220 162 F CB -0.389 38.183 39.000 -0.713 0.000 0.972 162 F HN 0.147 nan 8.300 nan 0.000 0.487 163 Y N -0.613 119.792 120.300 0.174 0.000 2.365 163 Y HA -0.062 4.499 4.550 0.019 0.000 0.293 163 Y C 2.803 178.744 175.900 0.067 0.000 1.119 163 Y CA 0.959 59.137 58.100 0.130 0.000 1.203 163 Y CB -0.954 37.625 38.460 0.197 0.000 1.026 163 Y HN 0.159 nan 8.280 nan 0.000 0.549 164 S N -0.357 115.449 115.700 0.176 0.000 2.425 164 S HA -0.076 4.406 4.470 0.019 0.000 0.225 164 S C 1.876 176.466 174.600 -0.017 0.000 1.024 164 S CA 0.623 58.874 58.200 0.084 0.000 0.951 164 S CB -0.807 62.440 63.200 0.078 0.000 0.796 164 S HN 0.410 nan 8.310 nan 0.000 0.498 165 I N 1.955 122.493 120.570 -0.052 0.000 2.127 165 I HA -0.188 3.993 4.170 0.019 0.000 0.241 165 I C 2.492 178.501 176.117 -0.181 0.000 1.075 165 I CA 1.573 62.804 61.300 -0.114 0.000 1.334 165 I CB -0.524 37.401 38.000 -0.126 0.000 1.040 165 I HN 0.274 nan 8.210 nan 0.000 0.405 166 I N 0.746 121.167 120.570 -0.249 0.000 2.118 166 I HA -0.387 3.794 4.170 0.019 0.000 0.241 166 I C 2.705 178.628 176.117 -0.323 0.000 1.070 166 I CA 1.730 62.870 61.300 -0.266 0.000 1.327 166 I CB -0.563 37.295 38.000 -0.236 0.000 1.034 166 I HN 0.290 nan 8.210 nan 0.000 0.405 167 K N 0.877 121.087 120.400 -0.318 0.000 2.063 167 K HA -0.238 4.093 4.320 0.019 0.000 0.208 167 K C 1.656 178.064 176.600 -0.320 0.000 1.048 167 K CA 2.102 58.094 56.287 -0.492 0.000 0.928 167 K CB -0.049 32.324 32.500 -0.212 0.000 0.713 167 K HN 0.287 nan 8.250 nan 0.000 0.442 168 D N 0.558 120.842 120.400 -0.193 0.000 2.123 168 D HA -0.154 4.498 4.640 0.019 0.000 0.200 168 D C 1.583 177.791 176.300 -0.155 0.000 0.976 168 D CA 1.322 55.235 54.000 -0.144 0.000 0.831 168 D CB -0.463 40.282 40.800 -0.092 0.000 0.974 168 D HN 0.397 nan 8.370 nan 0.000 0.469 169 D N 0.469 120.763 120.400 -0.176 0.000 2.116 169 D HA -0.137 4.514 4.640 0.019 0.000 0.193 169 D C 2.155 178.329 176.300 -0.210 0.000 0.998 169 D CA 0.883 54.776 54.000 -0.178 0.000 0.836 169 D CB -0.092 40.596 40.800 -0.187 0.000 0.951 169 D HN 0.090 nan 8.370 nan 0.000 0.449 170 L N -0.236 120.807 121.223 -0.300 0.000 2.131 170 L HA -0.158 4.193 4.340 0.019 0.000 0.210 170 L C 2.596 179.359 176.870 -0.179 0.000 1.092 170 L CA 0.987 55.641 54.840 -0.310 0.000 0.759 170 L CB -0.538 41.234 42.059 -0.479 0.000 0.903 170 L HN 0.199 nan 8.230 nan 0.000 0.435 171 Q N -0.197 119.496 119.800 -0.178 0.000 2.123 171 Q HA -0.174 4.177 4.340 0.019 0.000 0.199 171 Q C 1.781 177.775 176.000 -0.010 0.000 0.966 171 Q CA 1.267 57.015 55.803 -0.092 0.000 0.845 171 Q CB -0.026 28.640 28.738 -0.121 0.000 0.907 171 Q HN 0.456 nan 8.270 nan 0.000 0.439 172 D N 0.959 121.327 120.400 -0.053 0.000 2.117 172 D HA -0.137 4.514 4.640 0.019 0.000 0.197 172 D C 1.580 177.860 176.300 -0.033 0.000 0.987 172 D CA 1.220 55.198 54.000 -0.038 0.000 0.829 172 D CB -0.004 40.756 40.800 -0.066 0.000 0.961 172 D HN 0.201 nan 8.370 nan 0.000 0.460 173 K N -0.371 119.991 120.400 -0.064 0.000 2.147 173 K HA -0.158 4.173 4.320 0.019 0.000 0.205 173 K C 2.157 178.730 176.600 -0.046 0.000 1.049 173 K CA 0.670 56.905 56.287 -0.086 0.000 0.936 173 K CB -0.210 32.209 32.500 -0.134 0.000 0.722 173 K HN 0.241 nan 8.250 nan 0.000 0.446 174 Y N 0.918 121.164 120.300 -0.090 0.000 2.263 174 Y HA -0.186 4.375 4.550 0.019 0.000 0.292 174 Y C 2.145 178.046 175.900 0.002 0.000 1.130 174 Y CA 0.786 58.878 58.100 -0.014 0.000 1.179 174 Y CB -0.036 38.423 38.460 -0.001 0.000 0.998 174 Y HN -0.209 nan 8.280 nan 0.000 0.532 175 V N 0.663 120.709 119.914 0.220 0.000 2.237 175 V HA -0.366 3.765 4.120 0.019 0.000 0.245 175 V C 2.235 178.333 176.094 0.007 0.000 1.046 175 V CA 2.410 64.789 62.300 0.132 0.000 1.007 175 V CB -0.462 31.430 31.823 0.114 0.000 0.638 175 V HN 0.544 nan 8.190 nan 0.000 0.445 176 M N 0.065 119.649 119.600 -0.026 0.000 2.226 176 M HA -0.248 4.243 4.480 0.019 0.000 0.257 176 M C 1.813 178.030 176.300 -0.139 0.000 1.070 176 M CA 2.803 58.065 55.300 -0.063 0.000 1.087 176 M CB -0.584 31.967 32.600 -0.082 0.000 1.278 176 M HN 0.435 nan 8.290 nan 0.000 0.426 177 A N -2.018 120.624 122.820 -0.296 0.000 2.503 177 A HA 0.210 4.542 4.320 0.019 0.000 0.263 177 A C -0.280 176.821 177.584 -0.804 0.000 1.258 177 A CA -0.283 51.395 52.037 -0.598 0.000 0.936 177 A CB -0.069 18.375 19.000 -0.926 0.000 1.070 177 A HN 0.553 nan 8.150 nan 0.000 0.522 178 Y N -0.498 119.605 120.300 -0.329 0.000 2.470 178 Y HA 0.438 4.999 4.550 0.018 0.000 0.352 178 Y C 1.427 177.124 175.900 -0.338 0.000 0.967 178 Y CA 0.134 58.010 58.100 -0.374 0.000 1.121 178 Y CB 0.770 38.855 38.460 -0.625 0.000 1.149 178 Y HN 0.450 nan 8.280 nan 0.000 0.641 179 G N 1.582 110.374 108.800 -0.013 0.000 4.163 179 G HA2 -0.423 3.549 3.960 0.019 0.000 0.300 179 G HA3 -0.423 3.549 3.960 0.019 0.000 0.300 179 G C 0.699 175.633 174.900 0.056 0.000 1.488 179 G CA 1.233 46.358 45.100 0.042 0.000 1.052 179 G HN 0.541 nan 8.290 nan 0.000 0.687 180 D N 0.279 120.750 120.400 0.119 0.000 3.001 180 D HA 0.193 4.845 4.640 0.019 0.000 0.183 180 D C 0.859 177.288 176.300 0.216 0.000 1.502 180 D CA 1.148 55.242 54.000 0.156 0.000 1.490 180 D CB -0.414 40.453 40.800 0.112 0.000 1.274 180 D HN 0.869 nan 8.370 nan 0.000 0.269 181 K N 1.359 121.894 120.400 0.225 0.000 2.235 181 K HA 0.686 5.017 4.320 0.019 0.000 0.266 181 K C -2.725 173.916 176.600 0.069 0.000 0.980 181 K CA -1.682 54.680 56.287 0.125 0.000 0.849 181 K CB 2.086 34.626 32.500 0.066 0.000 1.098 181 K HN 0.020 nan 8.250 nan 0.000 0.445 182 P HA 0.352 nan 4.420 nan 0.000 0.292 182 P C -2.576 174.469 177.300 -0.425 0.000 1.283 182 P CA -1.926 60.870 63.100 -0.507 0.000 0.835 182 P CB 0.541 32.057 31.700 -0.306 0.000 1.017 183 P HA -0.007 nan 4.420 nan 0.000 0.269 183 P C 0.670 177.872 177.300 -0.162 0.000 1.200 183 P CA 0.461 63.399 63.100 -0.270 0.000 0.779 183 P CB 0.288 31.840 31.700 -0.248 0.000 0.841 184 S N -0.752 114.908 115.700 -0.066 0.000 2.604 184 S HA 0.069 4.550 4.470 0.019 0.000 0.235 184 S C -0.141 174.488 174.600 0.049 0.000 1.043 184 S CA -0.049 58.139 58.200 -0.019 0.000 0.997 184 S CB -0.049 63.141 63.200 -0.017 0.000 0.956 184 S HN 0.456 nan 8.310 nan 0.000 0.535 185 E N 1.141 121.380 120.200 0.064 0.000 2.166 185 E HA 0.337 4.698 4.350 0.019 0.000 0.279 185 E C -0.985 175.748 176.600 0.222 0.000 1.095 185 E CA 0.181 56.648 56.400 0.111 0.000 0.888 185 E CB 0.330 30.079 29.700 0.082 0.000 1.041 185 E HN 0.266 nan 8.360 nan 0.000 0.414 186 F N 2.674 122.653 119.950 0.048 0.000 2.607 186 F HA 0.301 4.839 4.527 0.018 0.000 0.322 186 F C -1.090 174.772 175.800 0.103 0.000 1.176 186 F CA -0.579 57.470 58.000 0.081 0.000 0.977 186 F CB 1.425 40.460 39.000 0.059 0.000 1.242 186 F HN 0.391 nan 8.300 nan 0.000 0.465 187 E N 7.089 126.916 120.200 -0.622 0.000 2.331 187 E HA 0.508 4.870 4.350 0.019 0.000 0.275 187 E C -1.852 174.451 176.600 -0.494 0.000 0.895 187 E CA -0.839 55.263 56.400 -0.497 0.000 0.753 187 E CB 2.145 31.761 29.700 -0.140 0.000 1.216 187 E HN 0.762 nan 8.360 nan 0.000 0.434 188 M N 2.861 122.263 119.600 -0.329 0.000 2.311 188 M HA 0.267 4.758 4.480 0.019 0.000 0.325 188 M C -0.782 175.520 176.300 0.003 0.000 1.061 188 M CA -0.489 54.782 55.300 -0.049 0.000 0.957 188 M CB 2.056 34.722 32.600 0.109 0.000 1.646 188 M HN 0.475 nan 8.290 nan 0.000 0.434 189 E N 3.831 124.136 120.200 0.174 0.000 2.173 189 E HA 0.288 4.649 4.350 0.019 0.000 0.249 189 E C -1.302 175.429 176.600 0.219 0.000 0.923 189 E CA -0.485 56.010 56.400 0.157 0.000 0.754 189 E CB 1.002 30.853 29.700 0.251 0.000 1.177 189 E HN 0.485 nan 8.360 nan 0.000 0.430 190 V N 6.686 126.719 119.914 0.199 0.000 2.434 190 V HA -0.076 4.055 4.120 0.019 0.000 0.281 190 V C 1.540 177.712 176.094 0.130 0.000 1.005 190 V CA 0.549 62.963 62.300 0.190 0.000 1.089 190 V CB 0.278 32.160 31.823 0.099 0.000 0.978 190 V HN 0.784 nan 8.190 nan 0.000 0.474 191 L N 5.411 126.721 121.223 0.145 0.000 2.162 191 L HA 0.292 4.644 4.340 0.019 0.000 0.205 191 L C 0.519 177.440 176.870 0.085 0.000 1.086 191 L CA 1.129 56.027 54.840 0.097 0.000 0.778 191 L CB 0.073 42.183 42.059 0.085 0.000 0.928 191 L HN 0.466 nan 8.230 nan 0.000 0.446 192 I N -0.390 120.243 120.570 0.105 0.000 2.607 192 I HA 0.474 4.655 4.170 0.019 0.000 0.290 192 I C -0.913 175.286 176.117 0.137 0.000 1.129 192 I CA -0.482 60.887 61.300 0.116 0.000 1.042 192 I CB 2.191 40.279 38.000 0.147 0.000 1.242 192 I HN -0.162 nan 8.210 nan 0.000 0.421 193 A N 6.315 129.214 122.820 0.131 0.000 2.343 193 A HA 0.817 5.148 4.320 0.019 0.000 0.308 193 A C -0.971 176.812 177.584 0.332 0.000 1.092 193 A CA -0.649 51.504 52.037 0.193 0.000 0.751 193 A CB 1.221 20.200 19.000 -0.035 0.000 1.203 193 A HN 0.684 nan 8.150 nan 0.000 0.452 194 K N 3.453 124.123 120.400 0.450 0.000 2.443 194 K HA 0.557 4.889 4.320 0.019 0.000 0.252 194 K C -3.040 173.695 176.600 0.225 0.000 0.933 194 K CA -1.769 54.706 56.287 0.313 0.000 0.792 194 K CB 3.055 35.659 32.500 0.174 0.000 1.185 194 K HN 0.504 nan 8.250 nan 0.000 0.425 195 P HA 0.238 nan 4.420 nan 0.000 0.284 195 P C -1.412 175.622 177.300 -0.444 0.000 1.258 195 P CA -0.617 62.016 63.100 -0.778 0.000 0.824 195 P CB 0.986 32.045 31.700 -1.068 0.000 1.038 196 K N 1.763 121.863 120.400 -0.499 0.000 2.525 196 K HA 0.487 4.818 4.320 0.019 0.000 0.254 196 K C -0.345 175.821 176.600 -0.723 0.000 0.934 196 K CA -0.852 55.123 56.287 -0.521 0.000 0.802 196 K CB 2.595 34.862 32.500 -0.388 0.000 1.295 196 K HN 0.522 nan 8.250 nan 0.000 0.433 197 R N 1.240 121.270 120.500 -0.784 0.000 2.711 197 R HA 0.586 4.937 4.340 0.019 0.000 0.284 197 R C -0.510 175.338 176.300 -0.752 0.000 0.968 197 R CA -0.786 54.946 56.100 -0.613 0.000 0.924 197 R CB 0.673 30.778 30.300 -0.326 0.000 1.162 197 R HN 0.474 nan 8.270 nan 0.000 0.465 198 F N -0.127 119.822 119.950 -0.001 0.000 2.495 198 F HA 0.343 4.881 4.527 0.018 0.000 0.272 198 F C 0.754 176.556 175.800 0.004 0.000 0.919 198 F CA -0.005 58.014 58.000 0.032 0.000 1.178 198 F CB 0.201 39.274 39.000 0.121 0.000 1.030 198 F HN 0.442 nan 8.300 nan 0.000 0.777 207 T N 1.071 115.576 114.554 -0.082 0.000 2.856 207 T HA 0.765 5.126 4.350 0.019 0.000 0.292 207 T C -0.467 174.150 174.700 -0.140 0.000 0.980 207 T CA 0.278 62.262 62.100 -0.193 0.000 1.091 207 T CB 1.101 69.813 68.868 -0.260 0.000 0.936 207 T HN 0.684 nan 8.240 nan 0.000 0.503 208 A N 2.493 125.213 122.820 -0.167 0.000 2.435 208 A HA 0.842 5.173 4.320 0.019 0.000 0.296 208 A C -1.929 175.524 177.584 -0.219 0.000 1.147 208 A CA -1.020 51.056 52.037 0.065 0.000 0.775 208 A CB 1.234 20.554 19.000 0.534 0.000 1.340 208 A HN 0.865 nan 8.150 nan 0.000 0.427 209 W N 0.487 121.942 121.300 0.259 0.000 2.683 209 W HA 0.423 5.095 4.660 0.019 0.000 0.329 209 W C 0.092 176.759 176.519 0.246 0.000 1.037 209 W CA -0.175 57.297 57.345 0.210 0.000 1.232 209 W CB 1.089 30.646 29.460 0.161 0.000 1.390 209 W HN 0.757 nan 8.180 nan 0.000 0.465 210 H N 4.474 123.756 119.070 0.353 0.000 2.767 210 H HA 0.420 4.990 4.556 0.024 0.000 0.316 210 H C -1.036 174.477 175.328 0.309 0.000 1.059 210 H CA 0.552 56.773 56.048 0.288 0.000 1.461 210 H CB 0.583 30.463 29.762 0.197 0.000 1.475 210 H HN 0.465 nan 8.280 nan 0.000 0.531 211 L N 5.488 126.639 121.223 -0.120 0.000 2.381 211 L HA 0.349 4.700 4.340 0.019 0.000 0.268 211 L C -0.604 176.248 176.870 -0.031 0.000 0.997 211 L CA -1.136 53.745 54.840 0.070 0.000 0.818 211 L CB 2.381 44.606 42.059 0.276 0.000 1.310 211 L HN 0.320 nan 8.230 nan 0.000 0.416 212 V N 2.884 122.848 119.914 0.083 0.000 2.483 212 V HA 0.610 4.741 4.120 0.019 0.000 0.295 212 V C -0.685 175.534 176.094 0.209 0.000 1.035 212 V CA -0.538 61.804 62.300 0.070 0.000 0.896 212 V CB 1.457 33.311 31.823 0.052 0.000 0.986 212 V HN 0.622 nan 8.190 nan 0.000 0.447 213 F N 2.485 122.462 119.950 0.045 0.000 2.688 213 F HA 0.813 5.351 4.527 0.018 0.000 0.308 213 F C -1.108 174.750 175.800 0.097 0.000 1.117 213 F CA -1.219 56.821 58.000 0.067 0.000 0.976 213 F CB 1.541 40.578 39.000 0.062 0.000 1.291 213 F HN 0.382 nan 8.300 nan 0.000 0.439 214 R N 2.218 122.841 120.500 0.206 0.000 2.540 214 R HA 0.925 5.277 4.340 0.019 0.000 0.287 214 R C -1.299 175.036 176.300 0.059 0.000 0.980 214 R CA -0.537 55.569 56.100 0.010 0.000 0.966 214 R CB 1.849 32.131 30.300 -0.029 0.000 1.106 214 R HN 1.112 nan 8.270 nan 0.000 0.480 215 A N 2.591 125.326 122.820 -0.141 0.000 2.475 215 A HA 0.682 5.014 4.320 0.019 0.000 0.301 215 A C -1.884 175.475 177.584 -0.376 0.000 1.059 215 A CA -0.522 51.477 52.037 -0.064 0.000 0.710 215 A CB 1.129 20.274 19.000 0.243 0.000 1.288 215 A HN 0.642 nan 8.150 nan 0.000 0.408 216 Y N 0.081 120.390 120.300 0.015 0.000 2.504 216 Y HA 0.697 5.259 4.550 0.019 0.000 0.344 216 Y C 0.780 176.681 175.900 0.002 0.000 1.023 216 Y CA 0.364 58.476 58.100 0.020 0.000 1.020 216 Y CB 2.559 41.003 38.460 -0.027 0.000 1.282 216 Y HN 1.700 nan 8.280 nan 0.000 0.454 217 G N 1.614 110.539 108.800 0.209 0.000 2.250 217 G HA2 -0.156 3.815 3.960 0.019 0.000 0.196 217 G HA3 -0.156 3.815 3.960 0.019 0.000 0.196 217 G C -1.323 173.681 174.900 0.173 0.000 1.308 217 G CA -1.030 44.173 45.100 0.171 0.000 1.207 217 G HN 0.670 nan 8.290 nan 0.000 0.505 218 N N 1.317 120.117 118.700 0.167 0.000 2.483 218 N HA 0.111 4.863 4.740 0.019 0.000 0.264 218 N C 0.722 176.322 175.510 0.149 0.000 1.197 218 N CA 0.390 53.513 53.050 0.121 0.000 0.927 218 N CB 1.018 39.540 38.487 0.059 0.000 1.065 218 N HN 0.471 nan 8.380 nan 0.000 0.461 219 D N 2.540 123.032 120.400 0.154 0.000 2.117 219 D HA -0.145 4.506 4.640 0.019 0.000 0.197 219 D C 0.428 176.827 176.300 0.165 0.000 0.987 219 D CA 1.370 55.502 54.000 0.219 0.000 0.829 219 D CB 0.205 41.151 40.800 0.243 0.000 0.961 219 D HN 0.621 nan 8.370 nan 0.000 0.460 220 D N -0.036 120.434 120.400 0.117 0.000 2.264 220 D HA -0.085 4.566 4.640 0.019 0.000 0.208 220 D C 1.882 178.267 176.300 0.141 0.000 0.966 220 D CA 0.145 54.202 54.000 0.096 0.000 0.864 220 D CB 0.024 40.904 40.800 0.132 0.000 0.933 220 D HN 0.129 nan 8.370 nan 0.000 0.499 221 L N -0.179 121.104 121.223 0.100 0.000 2.209 221 L HA 0.105 4.456 4.340 0.019 0.000 0.207 221 L C 1.767 178.629 176.870 -0.014 0.000 1.094 221 L CA 1.019 55.890 54.840 0.052 0.000 0.790 221 L CB -0.116 41.931 42.059 -0.021 0.000 0.932 221 L HN 0.006 nan 8.230 nan 0.000 0.447 222 L N -0.333 120.909 121.223 0.031 0.000 2.093 222 L HA -0.208 4.143 4.340 0.019 0.000 0.208 222 L C 2.550 179.195 176.870 -0.375 0.000 1.085 222 L CA 1.574 56.396 54.840 -0.030 0.000 0.755 222 L CB -0.564 41.561 42.059 0.110 0.000 0.904 222 L HN 0.307 nan 8.230 nan 0.000 0.435 223 K N 0.344 120.429 120.400 -0.525 0.000 2.057 223 K HA -0.161 4.170 4.320 0.019 0.000 0.207 223 K C 1.979 178.453 176.600 -0.211 0.000 1.049 223 K CA 1.334 57.222 56.287 -0.664 0.000 0.931 223 K CB -0.123 32.209 32.500 -0.280 0.000 0.714 223 K HN 0.005 nan 8.250 nan 0.000 0.440 224 V N 1.017 120.878 119.914 -0.088 0.000 2.250 224 V HA -0.284 3.848 4.120 0.019 0.000 0.250 224 V C 2.416 178.375 176.094 -0.225 0.000 1.060 224 V CA 2.335 64.595 62.300 -0.067 0.000 1.030 224 V CB -1.051 30.780 31.823 0.014 0.000 0.643 224 V HN 0.710 nan 8.190 nan 0.000 0.445 225 G N -2.382 106.165 108.800 -0.422 0.000 2.403 225 G HA2 -0.299 3.672 3.960 0.019 0.000 0.216 225 G HA3 -0.299 3.672 3.960 0.019 0.000 0.216 225 G C 1.533 176.286 174.900 -0.245 0.000 1.154 225 G CA 0.918 45.537 45.100 -0.801 0.000 0.784 225 G HN 0.581 nan 8.290 nan 0.000 0.538 226 Y N 1.206 121.379 120.300 -0.212 0.000 2.242 226 Y HA -0.029 4.532 4.550 0.019 0.000 0.291 226 Y C 2.682 178.569 175.900 -0.021 0.000 1.137 226 Y CA 2.070 60.141 58.100 -0.048 0.000 1.181 226 Y CB 0.112 38.454 38.460 -0.198 0.000 0.989 226 Y HN 0.320 nan 8.280 nan 0.000 0.527 227 E N -0.981 119.223 120.200 0.007 0.000 2.112 227 E HA -0.093 4.269 4.350 0.019 0.000 0.190 227 E C 1.695 178.238 176.600 -0.095 0.000 0.979 227 E CA 1.568 57.956 56.400 -0.021 0.000 0.814 227 E CB 0.116 29.852 29.700 0.061 0.000 0.762 227 E HN 0.458 nan 8.360 nan 0.000 0.460 228 V N -3.865 115.979 119.914 -0.115 0.000 3.398 228 V HA 0.507 4.638 4.120 0.019 0.000 0.298 228 V C 0.284 176.294 176.094 -0.140 0.000 1.496 228 V CA 0.222 62.444 62.300 -0.130 0.000 1.044 228 V CB 0.524 32.262 31.823 -0.140 0.000 0.880 228 V HN 0.172 nan 8.190 nan 0.000 0.443 229 G N 0.303 109.031 108.800 -0.121 0.000 2.650 229 G HA2 0.007 3.979 3.960 0.019 0.000 0.686 229 G HA3 0.007 3.979 3.960 0.019 0.000 0.686 229 G C -1.049 173.785 174.900 -0.109 0.000 1.205 229 G CA -0.494 44.578 45.100 -0.045 0.000 0.781 229 G HN 0.402 nan 8.290 nan 0.000 0.648 230 F N 1.437 121.358 119.950 -0.049 0.000 2.425 230 F HA 0.661 5.200 4.527 0.020 0.000 0.331 230 F C 1.368 177.109 175.800 -0.100 0.000 1.085 230 F CA 1.070 59.022 58.000 -0.081 0.000 1.028 230 F CB 1.745 40.717 39.000 -0.048 0.000 1.177 230 F HN 1.811 nan 8.300 nan 0.000 0.487 231 G N 2.623 111.406 108.800 -0.029 0.000 2.601 231 G HA2 -0.222 3.750 3.960 0.019 0.000 0.252 231 G HA3 -0.222 3.750 3.960 0.019 0.000 0.252 231 G C -0.741 174.109 174.900 -0.083 0.000 1.294 231 G CA -0.480 44.566 45.100 -0.091 0.000 0.912 231 G HN 0.644 nan 8.290 nan 0.000 0.574 232 E N 0.343 120.498 120.200 -0.075 0.000 2.243 232 E HA 0.614 4.975 4.350 0.019 0.000 0.260 232 E C 0.170 176.722 176.600 -0.080 0.000 0.985 232 E CA -0.567 55.776 56.400 -0.095 0.000 0.858 232 E CB 1.041 30.670 29.700 -0.118 0.000 1.210 232 E HN 0.628 nan 8.360 nan 0.000 0.411 233 K N 0.629 120.972 120.400 -0.096 0.000 3.069 233 K HA -0.284 4.048 4.320 0.019 0.000 0.267 233 K C 0.269 176.892 176.600 0.039 0.000 1.082 233 K CA 0.605 56.854 56.287 -0.062 0.000 0.782 233 K CB -1.734 30.654 32.500 -0.187 0.000 1.230 233 K HN 0.553 nan 8.250 nan 0.000 0.488 234 N N 0.485 119.159 118.700 -0.044 0.000 2.060 234 N HA -0.246 4.506 4.740 0.019 0.000 0.195 234 N C 1.705 177.090 175.510 -0.209 0.000 1.028 234 N CA 1.840 54.827 53.050 -0.106 0.000 0.861 234 N CB -0.161 38.227 38.487 -0.166 0.000 1.029 234 N HN 0.507 nan 8.380 nan 0.000 0.428 235 S N 0.550 116.096 115.700 -0.256 0.000 2.547 235 S HA 0.002 4.483 4.470 0.019 0.000 0.235 235 S C 1.279 175.976 174.600 0.161 0.000 0.980 235 S CA 0.533 58.589 58.200 -0.240 0.000 0.941 235 S CB -0.372 62.594 63.200 -0.389 0.000 0.763 235 S HN 0.282 nan 8.310 nan 0.000 0.532 236 L N 0.634 121.910 121.223 0.089 0.000 2.700 236 L HA 0.462 4.814 4.340 0.019 0.000 0.234 236 L C 1.321 178.163 176.870 -0.047 0.000 1.156 236 L CA 0.062 55.008 54.840 0.176 0.000 0.946 236 L CB -0.525 41.697 42.059 0.273 0.000 1.216 236 L HN 0.470 nan 8.230 nan 0.000 0.493 237 G N 0.284 108.714 108.800 -0.615 0.000 2.203 237 G HA2 -0.252 3.719 3.960 0.019 0.000 0.231 237 G HA3 -0.252 3.719 3.960 0.019 0.000 0.231 237 G C -0.408 174.024 174.900 -0.779 0.000 1.058 237 G CA -0.517 43.913 45.100 -1.117 0.000 0.781 237 G HN 0.171 nan 8.290 nan 0.000 0.496 238 F N -0.549 119.239 119.950 -0.270 0.000 2.551 238 F HA 0.610 5.149 4.527 0.019 0.000 0.316 238 F C 1.172 176.942 175.800 -0.050 0.000 1.089 238 F CA 0.058 57.997 58.000 -0.101 0.000 0.915 238 F CB 2.262 41.227 39.000 -0.058 0.000 1.186 238 F HN 0.861 nan 8.300 nan 0.000 0.456 239 G N 2.419 111.333 108.800 0.192 0.000 2.137 239 G HA2 -0.304 3.668 3.960 0.019 0.000 0.237 239 G HA3 -0.304 3.668 3.960 0.019 0.000 0.237 239 G C -0.101 174.902 174.900 0.172 0.000 1.002 239 G CA -0.126 45.096 45.100 0.203 0.000 0.702 239 G HN 0.623 nan 8.290 nan 0.000 0.515 240 M N 1.256 120.911 119.600 0.092 0.000 2.185 240 M HA 0.564 5.055 4.480 0.019 0.000 0.357 240 M C 0.722 177.069 176.300 0.078 0.000 1.260 240 M CA -0.498 54.835 55.300 0.055 0.000 1.124 240 M CB 1.013 33.626 32.600 0.022 0.000 1.600 240 M HN 0.623 nan 8.290 nan 0.000 0.467 241 V N 2.239 122.193 119.914 0.067 0.000 3.113 241 V HA 0.755 4.886 4.120 0.019 0.000 0.316 241 V C -1.099 174.995 176.094 0.001 0.000 1.125 241 V CA -0.938 61.411 62.300 0.081 0.000 1.026 241 V CB 2.015 33.936 31.823 0.162 0.000 1.080 241 V HN 0.967 nan 8.190 nan 0.000 0.444 242 K N 0.682 121.154 120.400 0.120 0.000 2.444 242 K HA 0.705 5.036 4.320 0.019 0.000 0.252 242 K C -1.506 175.274 176.600 0.300 0.000 0.993 242 K CA -0.830 55.572 56.287 0.191 0.000 0.847 242 K CB 2.618 35.121 32.500 0.004 0.000 1.340 242 K HN 0.674 nan 8.250 nan 0.000 0.446 243 V N 3.384 123.449 119.914 0.252 0.000 2.479 243 V HA -0.014 4.117 4.120 0.019 0.000 0.281 243 V C 0.487 176.505 176.094 -0.126 0.000 1.031 243 V CA 0.031 62.254 62.300 -0.128 0.000 1.038 243 V CB 0.699 32.444 31.823 -0.130 0.000 0.981 243 V HN 0.760 nan 8.190 nan 0.000 0.478 244 E N 4.475 124.551 120.200 -0.206 0.000 2.502 244 E HA 0.104 4.465 4.350 0.019 0.000 0.261 244 E C 0.487 177.038 176.600 -0.081 0.000 0.974 244 E CA 0.243 56.573 56.400 -0.116 0.000 0.936 244 E CB 0.893 30.512 29.700 -0.134 0.000 0.926 244 E HN 0.748 nan 8.360 nan 0.000 0.459 245 G N 0.000 108.783 108.800 -0.028 0.000 5.446 245 G HA2 0.000 3.971 3.960 0.019 0.000 0.244 245 G HA3 0.000 3.971 3.960 0.019 0.000 0.244 245 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925