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 1hqk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIYEGKLTA EGLRFGIVAS RFNHALVDRL VEGAIDCIVR HGGREEDITL DATA SEQUENCE VRVPGSWEIP VAAGELARKE DIDAVIAIGV LIRGATPHFD YIASEVSKGL DATA SEQUENCE ANLSLELRKP ITFGVITADT LEQAIERAGT KHGNKGWEAA LSAIEMANLF DATA SEQUENCE KSLR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 Q N 3.995 123.801 119.800 0.010 0.000 2.267 2 Q HA 0.620 4.960 4.340 -0.000 0.000 0.255 2 Q C -1.175 174.831 176.000 0.009 0.000 0.923 2 Q CA -0.049 55.745 55.803 -0.016 0.000 0.925 2 Q CB 1.521 30.278 28.738 0.032 0.000 1.195 2 Q HN 0.555 nan 8.270 nan 0.000 0.417 3 I N 3.037 123.564 120.570 -0.071 0.000 2.418 3 I HA 0.304 4.474 4.170 -0.000 0.000 0.287 3 I C -1.225 174.851 176.117 -0.068 0.000 1.008 3 I CA -0.847 60.451 61.300 -0.004 0.000 1.104 3 I CB 1.007 39.004 38.000 -0.006 0.000 1.264 3 I HN 0.529 nan 8.210 nan 0.000 0.438 4 Y N 4.853 125.154 120.300 0.001 0.000 2.352 4 Y HA 0.521 5.071 4.550 -0.000 0.000 0.339 4 Y C 0.107 176.018 175.900 0.018 0.000 0.992 4 Y CA -0.681 57.420 58.100 0.003 0.000 1.100 4 Y CB 1.673 40.126 38.460 -0.011 0.000 1.192 4 Y HN 0.543 nan 8.280 nan 0.000 0.458 5 E N 0.720 121.018 120.200 0.163 0.000 2.430 5 E HA 0.762 5.112 4.350 -0.000 0.000 0.279 5 E C -1.218 175.447 176.600 0.110 0.000 1.003 5 E CA -1.469 55.003 56.400 0.120 0.000 0.801 5 E CB 1.917 31.664 29.700 0.080 0.000 1.313 5 E HN 0.710 nan 8.360 nan 0.000 0.459 6 G N 1.107 109.965 108.800 0.097 0.000 2.379 6 G HA2 0.442 4.402 3.960 -0.000 0.000 0.327 6 G HA3 0.442 4.402 3.960 -0.000 0.000 0.327 6 G C -0.472 174.465 174.900 0.062 0.000 1.145 6 G CA -0.863 44.289 45.100 0.086 0.000 0.905 6 G HN 0.607 nan 8.290 nan 0.000 0.466 7 K N 0.596 121.030 120.400 0.057 0.000 2.140 7 K HA 0.403 4.723 4.320 -0.000 0.000 0.237 7 K C 0.071 176.697 176.600 0.043 0.000 1.045 7 K CA -0.712 55.605 56.287 0.051 0.000 0.896 7 K CB 1.013 33.544 32.500 0.051 0.000 1.122 7 K HN 0.305 nan 8.250 nan 0.000 0.503 8 L N 0.651 121.905 121.223 0.052 0.000 2.857 8 L HA 0.100 4.440 4.340 -0.000 0.000 0.249 8 L C 0.096 177.025 176.870 0.097 0.000 1.172 8 L CA -0.469 54.385 54.840 0.024 0.000 0.980 8 L CB 0.546 42.629 42.059 0.039 0.000 1.299 8 L HN 0.795 nan 8.230 nan 0.000 0.535 9 T N -2.016 112.601 114.554 0.105 0.000 2.869 9 T HA 0.474 4.824 4.350 -0.000 0.000 0.295 9 T C 0.732 175.495 174.700 0.105 0.000 0.987 9 T CA -0.216 61.956 62.100 0.120 0.000 1.109 9 T CB 2.410 71.330 68.868 0.086 0.000 0.932 9 T HN 0.145 nan 8.240 nan 0.000 0.518 10 A N 1.639 124.536 122.820 0.128 0.000 2.535 10 A HA 0.359 4.679 4.320 -0.000 0.000 0.273 10 A C 0.597 178.256 177.584 0.125 0.000 1.267 10 A CA -0.514 51.617 52.037 0.155 0.000 0.940 10 A CB -0.448 18.671 19.000 0.199 0.000 1.101 10 A HN 0.930 nan 8.150 nan 0.000 0.521 11 E N 0.003 120.253 120.200 0.084 0.000 2.480 11 E HA 0.314 4.664 4.350 -0.000 0.000 0.258 11 E C 1.318 177.939 176.600 0.035 0.000 0.984 11 E CA 1.093 57.527 56.400 0.057 0.000 0.930 11 E CB -0.035 29.691 29.700 0.043 0.000 0.936 11 E HN 0.813 nan 8.360 nan 0.000 0.466 12 G N 3.711 112.525 108.800 0.023 0.000 2.184 12 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.264 12 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.264 12 G C 0.148 175.018 174.900 -0.051 0.000 0.975 12 G CA 0.379 45.474 45.100 -0.007 0.000 0.642 12 G HN 0.463 nan 8.290 nan 0.000 0.536 13 L N -0.171 121.017 121.223 -0.059 0.000 2.399 13 L HA 0.678 5.018 4.340 -0.000 0.000 0.266 13 L C 0.889 177.538 176.870 -0.369 0.000 1.114 13 L CA -0.706 53.982 54.840 -0.253 0.000 0.804 13 L CB 1.069 42.949 42.059 -0.299 0.000 1.146 13 L HN 0.101 nan 8.230 nan 0.000 0.451 14 R N 2.142 122.283 120.500 -0.600 0.000 2.476 14 R HA 0.554 4.894 4.340 -0.000 0.000 0.305 14 R C -1.507 174.420 176.300 -0.621 0.000 0.965 14 R CA -0.389 55.462 56.100 -0.414 0.000 0.867 14 R CB 1.566 31.739 30.300 -0.212 0.000 1.176 14 R HN 0.283 nan 8.270 nan 0.000 0.447 15 F N 0.220 120.149 119.950 -0.035 0.000 2.522 15 F HA 0.580 5.107 4.527 0.000 0.000 0.324 15 F C 1.051 176.829 175.800 -0.036 0.000 1.077 15 F CA -0.875 57.099 58.000 -0.044 0.000 0.944 15 F CB 2.125 41.092 39.000 -0.055 0.000 1.175 15 F HN 0.505 nan 8.300 nan 0.000 0.468 16 G N 2.535 111.417 108.800 0.136 0.000 2.356 16 G HA2 0.687 4.647 3.960 -0.000 0.000 0.322 16 G HA3 0.687 4.647 3.960 -0.000 0.000 0.322 16 G C -1.144 173.800 174.900 0.073 0.000 1.125 16 G CA -0.525 44.621 45.100 0.077 0.000 0.885 16 G HN 0.570 nan 8.290 nan 0.000 0.467 17 I N 1.787 122.383 120.570 0.045 0.000 2.436 17 I HA 0.303 4.473 4.170 -0.000 0.000 0.289 17 I C -0.580 175.543 176.117 0.011 0.000 1.010 17 I CA -0.962 60.349 61.300 0.019 0.000 1.098 17 I CB 2.428 40.431 38.000 0.005 0.000 1.266 17 I HN 0.055 nan 8.210 nan 0.000 0.434 18 V N 5.515 125.431 119.914 0.003 0.000 2.384 18 V HA 0.724 4.844 4.120 -0.000 0.000 0.287 18 V C 0.012 176.106 176.094 -0.000 0.000 1.020 18 V CA -0.446 61.856 62.300 0.003 0.000 0.850 18 V CB 1.483 33.306 31.823 -0.000 0.000 0.987 18 V HN 0.816 nan 8.190 nan 0.000 0.436 19 A N 3.811 126.637 122.820 0.010 0.000 2.343 19 A HA 0.807 5.127 4.320 -0.000 0.000 0.308 19 A C 0.135 177.740 177.584 0.036 0.000 1.092 19 A CA -0.503 51.542 52.037 0.014 0.000 0.751 19 A CB 1.412 20.422 19.000 0.016 0.000 1.203 19 A HN 0.903 nan 8.150 nan 0.000 0.452 20 S N 1.988 117.717 115.700 0.048 0.000 2.624 20 S HA 0.411 4.881 4.470 -0.000 0.000 0.263 20 S C 0.742 175.407 174.600 0.107 0.000 1.287 20 S CA -0.556 57.696 58.200 0.086 0.000 0.990 20 S CB 0.989 64.255 63.200 0.110 0.000 0.950 20 S HN 0.707 nan 8.310 nan 0.000 0.561 21 R N -1.155 119.429 120.500 0.139 0.000 2.237 21 R HA 0.258 4.598 4.340 -0.000 0.000 0.195 21 R C -0.121 176.305 176.300 0.210 0.000 0.956 21 R CA -0.165 56.022 56.100 0.144 0.000 1.029 21 R CB -0.034 30.326 30.300 0.101 0.000 0.972 21 R HN 0.585 nan 8.270 nan 0.000 0.493 22 F N 2.932 122.942 119.950 0.099 0.000 2.518 22 F HA -0.001 4.526 4.527 -0.000 0.000 0.359 22 F C 0.572 176.432 175.800 0.101 0.000 1.118 22 F CA -0.009 58.056 58.000 0.108 0.000 1.287 22 F CB 0.400 39.460 39.000 0.100 0.000 1.132 22 F HN 0.140 nan 8.300 nan 0.000 0.587 23 N N 3.255 121.543 118.700 -0.687 0.000 2.735 23 N HA -0.292 4.448 4.740 -0.000 0.000 0.248 23 N C 1.256 176.645 175.510 -0.200 0.000 1.083 23 N CA 1.131 53.934 53.050 -0.410 0.000 0.703 23 N CB -1.519 36.847 38.487 -0.201 0.000 1.005 23 N HN 0.886 nan 8.380 nan 0.000 0.550 24 H N -1.112 117.864 119.070 -0.155 0.000 2.457 24 H HA 0.024 4.580 4.556 -0.000 0.000 0.297 24 H C 1.700 176.992 175.328 -0.061 0.000 1.092 24 H CA 1.463 57.469 56.048 -0.071 0.000 1.309 24 H CB -0.155 29.581 29.762 -0.044 0.000 1.382 24 H HN 0.368 nan 8.280 nan 0.000 0.535 25 A N 1.541 123.908 122.820 -0.755 0.000 2.019 25 A HA 0.006 4.326 4.320 -0.000 0.000 0.219 25 A C 2.701 180.165 177.584 -0.199 0.000 1.164 25 A CA 1.128 52.888 52.037 -0.461 0.000 0.644 25 A CB -0.527 18.226 19.000 -0.411 0.000 0.805 25 A HN 0.421 nan 8.150 nan 0.000 0.449 26 L N -1.446 119.678 121.223 -0.165 0.000 2.221 26 L HA -0.009 4.331 4.340 -0.000 0.000 0.202 26 L C 2.389 179.234 176.870 -0.042 0.000 1.074 26 L CA 0.366 55.155 54.840 -0.084 0.000 0.795 26 L CB -0.453 41.561 42.059 -0.076 0.000 0.960 26 L HN 0.164 nan 8.230 nan 0.000 0.458 27 V N 0.263 120.160 119.914 -0.028 0.000 2.332 27 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 27 V C 2.002 178.107 176.094 0.019 0.000 1.055 27 V CA 1.936 64.240 62.300 0.007 0.000 1.038 27 V CB -0.541 31.304 31.823 0.036 0.000 0.651 27 V HN 0.430 nan 8.190 nan 0.000 0.450 28 D N -0.212 120.206 120.400 0.031 0.000 2.218 28 D HA -0.120 4.519 4.640 -0.000 0.000 0.204 28 D C 2.347 178.663 176.300 0.025 0.000 0.976 28 D CA 0.775 54.801 54.000 0.042 0.000 0.853 28 D CB -0.237 40.606 40.800 0.072 0.000 0.939 28 D HN 0.378 nan 8.370 nan 0.000 0.481 29 R N 0.290 120.796 120.500 0.010 0.000 2.115 29 R HA 0.057 4.397 4.340 -0.000 0.000 0.226 29 R C 2.533 178.851 176.300 0.030 0.000 1.100 29 R CA 0.181 56.290 56.100 0.016 0.000 0.980 29 R CB -0.793 29.508 30.300 0.002 0.000 0.875 29 R HN 0.307 nan 8.270 nan 0.000 0.445 30 L N 0.515 121.752 121.223 0.023 0.000 2.046 30 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 30 L C 2.501 179.388 176.870 0.029 0.000 1.077 30 L CA 1.058 55.915 54.840 0.029 0.000 0.747 30 L CB -0.752 41.311 42.059 0.006 0.000 0.896 30 L HN -0.099 nan 8.230 nan 0.000 0.432 31 V N 0.004 119.930 119.914 0.020 0.000 2.343 31 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 31 V C 2.408 178.516 176.094 0.023 0.000 1.051 31 V CA 1.833 64.142 62.300 0.014 0.000 1.036 31 V CB -0.516 31.317 31.823 0.017 0.000 0.654 31 V HN 0.443 nan 8.190 nan 0.000 0.451 32 E N 0.273 120.496 120.200 0.037 0.000 2.058 32 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 32 E C 2.331 178.982 176.600 0.084 0.000 0.997 32 E CA 1.417 57.847 56.400 0.050 0.000 0.801 32 E CB -0.574 29.155 29.700 0.049 0.000 0.746 32 E HN 0.649 nan 8.360 nan 0.000 0.450 33 G N 0.904 109.775 108.800 0.118 0.000 2.421 33 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.216 33 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.216 33 G C 1.678 176.669 174.900 0.152 0.000 1.171 33 G CA 0.936 46.186 45.100 0.250 0.000 0.775 33 G HN 0.366 nan 8.290 nan 0.000 0.543 34 A N 0.698 123.529 122.820 0.019 0.000 1.902 34 A HA 0.038 4.358 4.320 -0.000 0.000 0.217 34 A C 2.414 179.896 177.584 -0.169 0.000 1.181 34 A CA 1.357 53.317 52.037 -0.128 0.000 0.623 34 A CB -0.340 18.596 19.000 -0.106 0.000 0.818 34 A HN 0.397 nan 8.150 nan 0.000 0.443 35 I N -0.463 120.063 120.570 -0.073 0.000 2.252 35 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 35 I C 2.288 178.375 176.117 -0.050 0.000 1.102 35 I CA 1.772 63.034 61.300 -0.063 0.000 1.385 35 I CB -0.458 37.534 38.000 -0.014 0.000 1.064 35 I HN 0.379 nan 8.210 nan 0.000 0.414 36 D N 0.427 120.835 120.400 0.013 0.000 2.123 36 D HA -0.247 4.393 4.640 -0.000 0.000 0.196 36 D C 2.317 178.629 176.300 0.019 0.000 0.992 36 D CA 1.388 55.434 54.000 0.076 0.000 0.833 36 D CB -0.144 40.780 40.800 0.207 0.000 0.954 36 D HN 0.388 nan 8.370 nan 0.000 0.455 37 C N -0.347 118.817 119.300 -0.227 0.000 2.432 37 C HA -0.055 4.405 4.460 -0.000 0.000 0.277 37 C C 2.752 177.586 174.990 -0.260 0.000 1.249 37 C CA 0.488 59.157 59.018 -0.582 0.000 1.725 37 C CB -1.404 25.488 27.740 -1.414 0.000 2.028 37 C HN 0.430 nan 8.230 nan 0.000 0.477 38 I N 0.509 120.886 120.570 -0.323 0.000 2.099 38 I HA -0.187 3.983 4.170 -0.000 0.000 0.239 38 I C 2.552 178.638 176.117 -0.052 0.000 1.066 38 I CA 1.857 63.002 61.300 -0.258 0.000 1.324 38 I CB -0.644 37.156 38.000 -0.333 0.000 1.037 38 I HN 0.193 nan 8.210 nan 0.000 0.401 39 V N 0.669 120.564 119.914 -0.031 0.000 2.343 39 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 39 V C 2.356 178.463 176.094 0.021 0.000 1.051 39 V CA 1.809 64.117 62.300 0.013 0.000 1.036 39 V CB -0.704 31.128 31.823 0.015 0.000 0.654 39 V HN 0.365 nan 8.190 nan 0.000 0.451 40 R N -1.169 119.340 120.500 0.016 0.000 2.313 40 R HA 0.010 4.350 4.340 -0.000 0.000 0.199 40 R C 1.621 177.848 176.300 -0.121 0.000 0.958 40 R CA 0.402 56.488 56.100 -0.025 0.000 1.047 40 R CB -0.148 30.153 30.300 0.002 0.000 0.955 40 R HN 0.630 nan 8.270 nan 0.000 0.481 41 H N -1.194 117.855 119.070 -0.035 0.000 2.539 41 H HA 0.146 4.702 4.556 -0.000 0.000 0.269 41 H C 1.214 176.542 175.328 -0.001 0.000 0.980 41 H CA 0.810 56.840 56.048 -0.030 0.000 1.152 41 H CB 0.939 30.647 29.762 -0.090 0.000 1.407 41 H HN 0.416 nan 8.280 nan 0.000 0.564 42 G N -0.518 108.330 108.800 0.081 0.000 2.184 42 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.206 42 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.206 42 G C 0.767 175.715 174.900 0.079 0.000 0.995 42 G CA -0.204 44.936 45.100 0.066 0.000 0.651 42 G HN 0.681 nan 8.290 nan 0.000 0.511 43 G N -0.018 108.843 108.800 0.103 0.000 2.503 43 G HA2 0.545 4.505 3.960 -0.000 0.000 0.257 43 G HA3 0.545 4.505 3.960 -0.000 0.000 0.257 43 G C 0.148 175.103 174.900 0.091 0.000 1.214 43 G CA -0.443 44.738 45.100 0.135 0.000 0.839 43 G HN 0.488 nan 8.290 nan 0.000 0.559 44 R N 0.451 121.002 120.500 0.085 0.000 2.404 44 R HA 0.204 4.544 4.340 -0.000 0.000 0.291 44 R C 1.159 177.497 176.300 0.063 0.000 1.025 44 R CA -0.397 55.738 56.100 0.058 0.000 0.991 44 R CB 1.428 31.753 30.300 0.042 0.000 1.053 44 R HN 0.771 nan 8.270 nan 0.000 0.479 45 E N 1.630 121.857 120.200 0.045 0.000 2.204 45 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 45 E C 0.573 177.197 176.600 0.041 0.000 0.990 45 E CA 1.554 57.979 56.400 0.041 0.000 0.821 45 E CB -0.051 29.666 29.700 0.028 0.000 0.750 45 E HN 0.620 nan 8.360 nan 0.000 0.477 46 E N 0.576 120.797 120.200 0.035 0.000 2.265 46 E HA -0.118 4.232 4.350 -0.000 0.000 0.196 46 E C 0.704 177.322 176.600 0.031 0.000 0.996 46 E CA 1.260 57.677 56.400 0.028 0.000 0.832 46 E CB -0.073 29.639 29.700 0.020 0.000 0.756 46 E HN 0.330 nan 8.360 nan 0.000 0.491 47 D N -0.174 120.252 120.400 0.043 0.000 2.325 47 D HA 0.117 4.757 4.640 -0.000 0.000 0.225 47 D C -0.134 176.211 176.300 0.074 0.000 1.096 47 D CA 0.140 54.164 54.000 0.039 0.000 0.844 47 D CB 0.220 41.038 40.800 0.031 0.000 0.925 47 D HN 0.189 nan 8.370 nan 0.000 0.513 48 I N 0.506 121.126 120.570 0.084 0.000 2.359 48 I HA 0.160 4.330 4.170 -0.000 0.000 0.294 48 I C 0.194 176.346 176.117 0.058 0.000 0.987 48 I CA -0.225 61.135 61.300 0.100 0.000 1.225 48 I CB 1.798 39.850 38.000 0.087 0.000 1.366 48 I HN -0.350 nan 8.210 nan 0.000 0.466 49 T N 7.097 121.684 114.554 0.055 0.000 2.770 49 T HA 0.443 4.793 4.350 -0.000 0.000 0.283 49 T C -0.590 174.130 174.700 0.033 0.000 0.988 49 T CA -0.364 61.756 62.100 0.033 0.000 0.957 49 T CB 1.223 70.104 68.868 0.022 0.000 0.930 49 T HN 0.218 nan 8.240 nan 0.000 0.443 50 L N 5.634 126.872 121.223 0.025 0.000 2.287 50 L HA 0.674 5.014 4.340 -0.000 0.000 0.287 50 L C -0.963 175.917 176.870 0.017 0.000 1.022 50 L CA -0.460 54.392 54.840 0.020 0.000 0.814 50 L CB 1.023 43.093 42.059 0.018 0.000 1.217 50 L HN 0.408 nan 8.230 nan 0.000 0.420 51 V N 6.096 126.019 119.914 0.016 0.000 2.417 51 V HA 0.566 4.686 4.120 -0.000 0.000 0.291 51 V C 0.143 176.247 176.094 0.017 0.000 1.024 51 V CA -0.658 61.651 62.300 0.015 0.000 0.861 51 V CB 1.537 33.367 31.823 0.012 0.000 0.985 51 V HN 0.700 nan 8.190 nan 0.000 0.436 52 R N 3.096 123.608 120.500 0.020 0.000 2.474 52 R HA 0.812 5.152 4.340 -0.000 0.000 0.295 52 R C -0.725 175.594 176.300 0.032 0.000 0.980 52 R CA -0.545 55.571 56.100 0.026 0.000 0.934 52 R CB 2.042 32.356 30.300 0.023 0.000 1.101 52 R HN 0.659 nan 8.270 nan 0.000 0.469 53 V N -0.476 119.464 119.914 0.044 0.000 3.130 53 V HA 0.499 4.619 4.120 -0.000 0.000 0.310 53 V C -2.450 173.691 176.094 0.079 0.000 1.158 53 V CA -2.039 60.294 62.300 0.055 0.000 1.029 53 V CB 2.327 34.181 31.823 0.053 0.000 1.057 53 V HN 0.506 nan 8.190 nan 0.000 0.436 54 P HA 0.236 nan 4.420 nan 0.000 0.216 54 P C 0.615 178.007 177.300 0.153 0.000 1.156 54 P CA 1.604 64.771 63.100 0.112 0.000 0.855 54 P CB 0.178 31.937 31.700 0.098 0.000 0.786 55 G N -1.773 107.118 108.800 0.151 0.000 2.733 55 G HA2 0.341 4.301 3.960 -0.000 0.000 0.288 55 G HA3 0.341 4.301 3.960 -0.000 0.000 0.288 55 G C 0.628 175.626 174.900 0.164 0.000 1.373 55 G CA -0.117 45.087 45.100 0.175 0.000 0.895 55 G HN -0.203 nan 8.290 nan 0.000 0.479 56 S N -0.609 115.187 115.700 0.160 0.000 2.400 56 S HA -0.127 4.343 4.470 -0.000 0.000 0.232 56 S C 1.621 176.292 174.600 0.119 0.000 1.025 56 S CA 1.308 59.575 58.200 0.110 0.000 0.993 56 S CB -0.310 62.944 63.200 0.089 0.000 0.808 56 S HN 0.599 nan 8.310 nan 0.000 0.478 57 W N 2.327 123.627 121.300 -0.000 0.000 2.321 57 W HA -0.205 4.455 4.660 -0.000 0.000 0.306 57 W C 1.051 177.574 176.519 0.006 0.000 1.217 57 W CA 1.695 59.036 57.345 -0.005 0.000 1.257 57 W CB -0.210 29.246 29.460 -0.006 0.000 1.145 57 W HN 0.320 nan 8.180 nan 0.000 0.509 58 E N 0.118 120.392 120.200 0.122 0.000 2.489 58 E HA -0.010 4.340 4.350 -0.000 0.000 0.193 58 E C 1.872 178.453 176.600 -0.032 0.000 1.057 58 E CA 0.403 56.821 56.400 0.030 0.000 0.866 58 E CB -0.453 29.318 29.700 0.118 0.000 0.916 58 E HN 0.319 nan 8.360 nan 0.000 0.500 59 I N 1.233 121.783 120.570 -0.034 0.000 2.179 59 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 59 I C -0.803 175.276 176.117 -0.063 0.000 1.088 59 I CA 1.065 62.345 61.300 -0.034 0.000 1.357 59 I CB -1.152 36.835 38.000 -0.021 0.000 1.051 59 I HN 0.125 nan 8.210 nan 0.000 0.409 60 P HA -0.187 nan 4.420 nan 0.000 0.214 60 P C 2.023 179.265 177.300 -0.096 0.000 1.163 60 P CA 1.269 64.299 63.100 -0.116 0.000 0.889 60 P CB -0.019 31.571 31.700 -0.184 0.000 0.790 61 V N -0.378 119.469 119.914 -0.112 0.000 2.407 61 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 61 V C 2.163 178.233 176.094 -0.040 0.000 1.055 61 V CA 2.322 64.579 62.300 -0.072 0.000 1.049 61 V CB -1.376 30.409 31.823 -0.063 0.000 0.662 61 V HN 0.051 nan 8.190 nan 0.000 0.455 62 A N -0.316 122.486 122.820 -0.031 0.000 1.898 62 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 62 A C 2.400 179.974 177.584 -0.016 0.000 1.181 62 A CA 1.860 53.888 52.037 -0.014 0.000 0.620 62 A CB -0.880 18.118 19.000 -0.004 0.000 0.819 62 A HN 0.759 nan 8.150 nan 0.000 0.442 63 A N -0.403 122.404 122.820 -0.022 0.000 1.972 63 A HA 0.137 4.457 4.320 -0.000 0.000 0.219 63 A C 2.351 179.922 177.584 -0.021 0.000 1.169 63 A CA 1.789 53.816 52.037 -0.018 0.000 0.635 63 A CB -1.277 17.713 19.000 -0.017 0.000 0.810 63 A HN 0.710 nan 8.150 nan 0.000 0.446 64 G N -0.503 108.280 108.800 -0.028 0.000 2.422 64 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 64 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 64 G C 1.396 176.284 174.900 -0.020 0.000 1.146 64 G CA 1.017 46.101 45.100 -0.027 0.000 0.769 64 G HN 0.469 nan 8.290 nan 0.000 0.547 65 E N 0.329 120.519 120.200 -0.016 0.000 2.072 65 E HA 0.053 4.403 4.350 -0.000 0.000 0.190 65 E C 2.688 179.282 176.600 -0.010 0.000 0.982 65 E CA 0.204 56.598 56.400 -0.011 0.000 0.803 65 E CB -0.416 29.279 29.700 -0.007 0.000 0.755 65 E HN 0.389 nan 8.360 nan 0.000 0.453 66 L N 0.444 121.661 121.223 -0.010 0.000 2.056 66 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 66 L C 2.335 179.197 176.870 -0.014 0.000 1.078 66 L CA 1.129 55.964 54.840 -0.009 0.000 0.749 66 L CB -0.404 41.653 42.059 -0.003 0.000 0.901 66 L HN 0.065 nan 8.230 nan 0.000 0.433 67 A N -0.377 122.433 122.820 -0.017 0.000 2.067 67 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 67 A C 2.228 179.801 177.584 -0.020 0.000 1.158 67 A CA 0.961 52.984 52.037 -0.022 0.000 0.661 67 A CB -0.386 18.599 19.000 -0.025 0.000 0.801 67 A HN 0.336 nan 8.150 nan 0.000 0.452 68 R N -0.066 120.424 120.500 -0.016 0.000 2.236 68 R HA 0.030 4.370 4.340 -0.000 0.000 0.208 68 R C -0.037 176.255 176.300 -0.013 0.000 1.036 68 R CA 0.320 56.412 56.100 -0.013 0.000 1.001 68 R CB -0.053 30.241 30.300 -0.011 0.000 0.896 68 R HN 0.382 nan 8.270 nan 0.000 0.464 69 K N 1.416 121.807 120.400 -0.016 0.000 2.412 69 K HA -0.065 4.255 4.320 -0.000 0.000 0.281 69 K C 1.044 177.631 176.600 -0.022 0.000 1.027 69 K CA -0.046 56.231 56.287 -0.017 0.000 0.989 69 K CB 0.780 33.269 32.500 -0.018 0.000 0.935 69 K HN -0.015 nan 8.250 nan 0.000 0.475 70 E N 2.866 123.055 120.200 -0.018 0.000 2.204 70 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 70 E C 0.343 176.926 176.600 -0.029 0.000 0.989 70 E CA 1.371 57.760 56.400 -0.019 0.000 0.824 70 E CB 0.229 29.921 29.700 -0.014 0.000 0.756 70 E HN 0.674 nan 8.360 nan 0.000 0.477 71 D N 0.131 120.511 120.400 -0.033 0.000 2.336 71 D HA 0.024 4.664 4.640 -0.000 0.000 0.228 71 D C 0.327 176.587 176.300 -0.067 0.000 1.120 71 D CA -0.209 53.764 54.000 -0.045 0.000 0.839 71 D CB -0.067 40.712 40.800 -0.035 0.000 0.932 71 D HN 0.031 nan 8.370 nan 0.000 0.509 72 I N 1.479 122.007 120.570 -0.069 0.000 2.362 72 I HA 0.134 4.304 4.170 -0.000 0.000 0.289 72 I C 0.458 176.500 176.117 -0.124 0.000 0.994 72 I CA -0.501 60.742 61.300 -0.095 0.000 1.158 72 I CB 1.984 39.950 38.000 -0.056 0.000 1.315 72 I HN -0.194 nan 8.210 nan 0.000 0.451 73 D N 4.758 125.028 120.400 -0.217 0.000 2.271 73 D HA 0.203 4.843 4.640 -0.000 0.000 0.206 73 D C 0.626 176.813 176.300 -0.189 0.000 0.967 73 D CA 0.742 54.612 54.000 -0.218 0.000 0.867 73 D CB 1.096 41.698 40.800 -0.330 0.000 0.960 73 D HN 0.606 nan 8.370 nan 0.000 0.509 74 A N -0.115 122.606 122.820 -0.165 0.000 2.605 74 A HA 0.528 4.848 4.320 -0.000 0.000 0.294 74 A C -1.409 176.200 177.584 0.043 0.000 1.062 74 A CA -0.574 51.431 52.037 -0.053 0.000 0.682 74 A CB 1.510 20.526 19.000 0.027 0.000 1.278 74 A HN -0.114 nan 8.150 nan 0.000 0.410 75 V N 1.583 121.512 119.914 0.024 0.000 2.555 75 V HA 0.529 4.649 4.120 -0.000 0.000 0.302 75 V C -0.581 175.534 176.094 0.035 0.000 1.038 75 V CA -0.279 62.044 62.300 0.038 0.000 0.887 75 V CB 1.597 33.425 31.823 0.007 0.000 0.991 75 V HN 0.674 nan 8.190 nan 0.000 0.434 76 I N 3.820 124.409 120.570 0.032 0.000 2.362 76 I HA 0.657 4.827 4.170 -0.000 0.000 0.289 76 I C 0.368 176.476 176.117 -0.015 0.000 0.994 76 I CA -0.372 60.925 61.300 -0.005 0.000 1.158 76 I CB 1.695 39.669 38.000 -0.044 0.000 1.315 76 I HN 0.679 nan 8.210 nan 0.000 0.451 77 A N 8.168 130.975 122.820 -0.021 0.000 2.274 77 A HA 0.816 5.136 4.320 -0.000 0.000 0.309 77 A C -0.489 177.032 177.584 -0.105 0.000 1.226 77 A CA -0.342 51.669 52.037 -0.043 0.000 0.853 77 A CB 0.369 19.360 19.000 -0.016 0.000 1.146 77 A HN 0.691 nan 8.150 nan 0.000 0.518 78 I N 2.248 122.767 120.570 -0.084 0.000 2.466 78 I HA 0.668 4.838 4.170 -0.000 0.000 0.289 78 I C 0.452 176.526 176.117 -0.072 0.000 1.026 78 I CA -0.238 61.007 61.300 -0.092 0.000 1.078 78 I CB 2.376 40.347 38.000 -0.049 0.000 1.249 78 I HN 0.829 nan 8.210 nan 0.000 0.429 79 G N 4.401 113.143 108.800 -0.098 0.000 2.559 79 G HA2 0.600 4.560 3.960 -0.000 0.000 0.291 79 G HA3 0.600 4.560 3.960 -0.000 0.000 0.291 79 G C -2.048 172.833 174.900 -0.031 0.000 1.424 79 G CA -0.421 44.658 45.100 -0.034 0.000 0.786 79 G HN 0.260 nan 8.290 nan 0.000 0.485 80 V N 0.765 120.704 119.914 0.040 0.000 2.482 80 V HA 0.513 4.633 4.120 -0.000 0.000 0.295 80 V C -0.366 175.820 176.094 0.153 0.000 1.026 80 V CA -0.464 61.873 62.300 0.062 0.000 0.856 80 V CB 1.276 33.124 31.823 0.041 0.000 1.001 80 V HN 0.613 nan 8.190 nan 0.000 0.424 81 L N 6.066 127.391 121.223 0.170 0.000 2.307 81 L HA 0.658 4.998 4.340 -0.000 0.000 0.284 81 L C -0.712 176.416 176.870 0.430 0.000 1.023 81 L CA -0.344 54.672 54.840 0.293 0.000 0.810 81 L CB 1.862 44.005 42.059 0.140 0.000 1.231 81 L HN 0.494 nan 8.230 nan 0.000 0.423 82 I N 3.209 124.028 120.570 0.415 0.000 2.465 82 I HA 0.383 4.553 4.170 -0.000 0.000 0.291 82 I C 0.049 176.235 176.117 0.115 0.000 1.014 82 I CA -0.685 60.749 61.300 0.224 0.000 1.093 82 I CB 2.019 40.094 38.000 0.125 0.000 1.267 82 I HN 0.566 nan 8.210 nan 0.000 0.431 83 R N 3.741 124.006 120.500 -0.390 0.000 2.570 83 R HA 0.304 4.644 4.340 -0.000 0.000 0.277 83 R C 0.287 176.511 176.300 -0.127 0.000 1.039 83 R CA 0.282 56.037 56.100 -0.575 0.000 1.065 83 R CB 0.604 30.375 30.300 -0.882 0.000 0.964 83 R HN 0.887 nan 8.270 nan 0.000 0.428 84 G N 1.429 110.239 108.800 0.016 0.000 2.782 84 G HA2 0.384 4.344 3.960 -0.000 0.000 0.201 84 G HA3 0.384 4.344 3.960 -0.000 0.000 0.201 84 G C 0.325 175.232 174.900 0.012 0.000 1.374 84 G CA 0.132 45.255 45.100 0.039 0.000 1.039 84 G HN 0.698 nan 8.290 nan 0.000 0.576 85 A N -1.263 121.571 122.820 0.023 0.000 2.021 85 A HA 0.308 4.628 4.320 -0.000 0.000 0.216 85 A C 1.682 179.286 177.584 0.032 0.000 1.163 85 A CA 1.913 53.959 52.037 0.015 0.000 0.676 85 A CB -0.779 18.227 19.000 0.011 0.000 0.818 85 A HN 0.979 nan 8.150 nan 0.000 0.453 86 T N -4.089 110.503 114.554 0.063 0.000 2.910 86 T HA 0.506 4.856 4.350 -0.000 0.000 0.279 86 T C -2.203 172.580 174.700 0.138 0.000 0.989 86 T CA -1.413 60.743 62.100 0.094 0.000 0.968 86 T CB 1.073 70.003 68.868 0.104 0.000 1.135 86 T HN -0.017 nan 8.240 nan 0.000 0.562 87 P HA 0.100 nan 4.420 nan 0.000 0.249 87 P C 0.946 178.380 177.300 0.223 0.000 1.241 87 P CA 0.436 63.628 63.100 0.154 0.000 0.781 87 P CB -0.419 31.384 31.700 0.173 0.000 1.088 88 H N 0.255 119.444 119.070 0.198 0.000 2.289 88 H HA -0.231 4.325 4.556 -0.000 0.000 0.294 88 H C 1.714 177.159 175.328 0.196 0.000 1.095 88 H CA 2.076 58.253 56.048 0.215 0.000 1.256 88 H CB -0.973 28.860 29.762 0.118 0.000 1.359 88 H HN 0.053 nan 8.280 nan 0.000 0.487 89 F N 1.390 121.366 119.950 0.042 0.000 2.087 89 F HA -0.314 4.213 4.527 -0.000 0.000 0.299 89 F C 2.017 177.757 175.800 -0.101 0.000 1.100 89 F CA 2.195 60.183 58.000 -0.020 0.000 1.226 89 F CB -0.369 38.657 39.000 0.043 0.000 0.983 89 F HN 0.258 nan 8.300 nan 0.000 0.479 90 D N -0.440 119.970 120.400 0.016 0.000 2.104 90 D HA -0.227 4.413 4.640 -0.000 0.000 0.194 90 D C 2.119 178.186 176.300 -0.388 0.000 0.994 90 D CA 1.976 55.830 54.000 -0.243 0.000 0.830 90 D CB -0.759 39.810 40.800 -0.385 0.000 0.959 90 D HN 0.400 nan 8.370 nan 0.000 0.452 91 Y N 0.770 121.042 120.300 -0.046 0.000 2.200 91 Y HA -0.094 4.456 4.550 -0.000 0.000 0.290 91 Y C 2.431 178.318 175.900 -0.022 0.000 1.137 91 Y CA 0.227 58.309 58.100 -0.029 0.000 1.163 91 Y CB -0.397 38.049 38.460 -0.023 0.000 0.988 91 Y HN -0.035 nan 8.280 nan 0.000 0.518 92 I N 0.094 120.645 120.570 -0.031 0.000 2.142 92 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 92 I C 2.564 178.650 176.117 -0.051 0.000 1.078 92 I CA 1.509 62.826 61.300 0.029 0.000 1.343 92 I CB -1.851 36.077 38.000 -0.120 0.000 1.046 92 I HN 0.179 nan 8.210 nan 0.000 0.405 93 A N 0.268 122.926 122.820 -0.271 0.000 1.908 93 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 93 A C 2.643 180.157 177.584 -0.116 0.000 1.181 93 A CA 2.296 54.172 52.037 -0.267 0.000 0.627 93 A CB -0.904 17.735 19.000 -0.601 0.000 0.818 93 A HN 0.456 nan 8.150 nan 0.000 0.445 94 S N -0.673 114.964 115.700 -0.105 0.000 2.356 94 S HA -0.172 4.298 4.470 -0.000 0.000 0.223 94 S C 1.865 176.450 174.600 -0.025 0.000 1.032 94 S CA 1.683 59.853 58.200 -0.049 0.000 1.005 94 S CB -0.325 62.864 63.200 -0.019 0.000 0.867 94 S HN 0.552 nan 8.310 nan 0.000 0.449 95 E N 0.621 120.827 120.200 0.011 0.000 2.230 95 E HA 0.042 4.392 4.350 -0.000 0.000 0.192 95 E C 2.285 178.807 176.600 -0.130 0.000 0.987 95 E CA 0.647 57.014 56.400 -0.056 0.000 0.841 95 E CB -0.573 29.091 29.700 -0.059 0.000 0.783 95 E HN 0.460 nan 8.360 nan 0.000 0.481 96 V N 1.998 121.865 119.914 -0.078 0.000 2.295 96 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 96 V C 2.594 178.713 176.094 0.042 0.000 1.049 96 V CA 2.088 64.366 62.300 -0.037 0.000 1.024 96 V CB -0.846 30.994 31.823 0.030 0.000 0.648 96 V HN 0.321 nan 8.190 nan 0.000 0.447 97 S N 0.193 115.914 115.700 0.035 0.000 2.368 97 S HA -0.246 4.224 4.470 -0.000 0.000 0.224 97 S C 2.049 176.559 174.600 -0.151 0.000 1.029 97 S CA 1.526 59.645 58.200 -0.136 0.000 0.988 97 S CB -0.456 62.547 63.200 -0.327 0.000 0.838 97 S HN 0.547 nan 8.310 nan 0.000 0.462 98 K N 1.894 122.228 120.400 -0.110 0.000 2.057 98 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 98 K C 2.217 178.763 176.600 -0.091 0.000 1.049 98 K CA 1.618 57.847 56.287 -0.097 0.000 0.931 98 K CB -1.109 31.348 32.500 -0.071 0.000 0.714 98 K HN 0.490 nan 8.250 nan 0.000 0.440 99 G N 1.450 110.191 108.800 -0.099 0.000 2.394 99 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.215 99 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.215 99 G C 1.717 176.574 174.900 -0.072 0.000 1.165 99 G CA 0.419 45.456 45.100 -0.104 0.000 0.784 99 G HN 0.232 nan 8.290 nan 0.000 0.535 100 L N 0.723 121.919 121.223 -0.045 0.000 2.046 100 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 100 L C 3.397 180.245 176.870 -0.036 0.000 1.077 100 L CA 1.047 55.879 54.840 -0.013 0.000 0.747 100 L CB -0.394 41.709 42.059 0.075 0.000 0.896 100 L HN 0.301 nan 8.230 nan 0.000 0.432 101 A N 0.199 122.976 122.820 -0.071 0.000 1.902 101 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 101 A C 2.060 179.610 177.584 -0.056 0.000 1.181 101 A CA 1.878 53.867 52.037 -0.079 0.000 0.623 101 A CB -0.539 18.393 19.000 -0.113 0.000 0.818 101 A HN 0.408 nan 8.150 nan 0.000 0.443 102 N N 0.179 118.846 118.700 -0.056 0.000 2.120 102 N HA -0.081 4.659 4.740 -0.000 0.000 0.188 102 N C 1.623 177.111 175.510 -0.035 0.000 1.024 102 N CA 1.296 54.320 53.050 -0.044 0.000 0.852 102 N CB -0.538 37.920 38.487 -0.048 0.000 1.003 102 N HN 0.494 nan 8.380 nan 0.000 0.424 103 L N 0.049 121.249 121.223 -0.039 0.000 2.046 103 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 103 L C 2.462 179.317 176.870 -0.025 0.000 1.077 103 L CA 0.981 55.801 54.840 -0.032 0.000 0.747 103 L CB -0.506 41.532 42.059 -0.035 0.000 0.896 103 L HN 0.160 nan 8.230 nan 0.000 0.432 104 S N 0.042 115.724 115.700 -0.029 0.000 2.370 104 S HA -0.156 4.314 4.470 -0.000 0.000 0.226 104 S C 1.970 176.565 174.600 -0.008 0.000 1.033 104 S CA 1.257 59.439 58.200 -0.030 0.000 1.011 104 S CB -0.178 62.998 63.200 -0.040 0.000 0.852 104 S HN 0.312 nan 8.310 nan 0.000 0.457 105 L N 0.885 122.104 121.223 -0.007 0.000 2.056 105 L HA -0.034 4.306 4.340 -0.000 0.000 0.207 105 L C 2.784 179.658 176.870 0.008 0.000 1.078 105 L CA 1.785 56.629 54.840 0.007 0.000 0.749 105 L CB -0.677 41.380 42.059 -0.004 0.000 0.901 105 L HN 0.472 nan 8.230 nan 0.000 0.433 106 E N 0.942 121.140 120.200 -0.004 0.000 2.072 106 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 106 E C 2.122 178.724 176.600 0.003 0.000 0.985 106 E CA 1.052 57.450 56.400 -0.004 0.000 0.801 106 E CB 0.044 29.737 29.700 -0.012 0.000 0.750 106 E HN 0.479 nan 8.360 nan 0.000 0.452 107 L N 0.144 121.369 121.223 0.003 0.000 2.591 107 L HA 0.203 4.543 4.340 -0.000 0.000 0.228 107 L C 0.337 177.226 176.870 0.031 0.000 1.133 107 L CA -0.015 54.830 54.840 0.008 0.000 0.880 107 L CB -0.091 41.965 42.059 -0.005 0.000 1.033 107 L HN 0.087 nan 8.230 nan 0.000 0.450 108 R N 1.008 121.539 120.500 0.051 0.000 3.251 108 R HA -0.197 4.143 4.340 -0.000 0.000 0.249 108 R C -0.066 176.335 176.300 0.169 0.000 0.949 108 R CA 0.634 56.808 56.100 0.123 0.000 0.645 108 R CB -1.589 28.776 30.300 0.109 0.000 1.065 108 R HN 0.304 nan 8.270 nan 0.000 0.452 109 K N 0.422 120.839 120.400 0.028 0.000 2.525 109 K HA 0.398 4.718 4.320 -0.000 0.000 0.254 109 K C -2.829 173.626 176.600 -0.243 0.000 0.934 109 K CA -2.279 53.941 56.287 -0.113 0.000 0.802 109 K CB 2.159 34.624 32.500 -0.059 0.000 1.295 109 K HN -0.284 nan 8.250 nan 0.000 0.433 110 P HA 0.133 nan 4.420 nan 0.000 0.267 110 P C -0.964 176.238 177.300 -0.163 0.000 1.205 110 P CA 0.159 63.042 63.100 -0.361 0.000 0.765 110 P CB 0.370 31.800 31.700 -0.450 0.000 0.828 111 I N 2.598 123.111 120.570 -0.096 0.000 2.439 111 I HA 0.260 4.430 4.170 -0.000 0.000 0.285 111 I C 0.504 176.624 176.117 0.005 0.000 1.021 111 I CA -0.592 60.689 61.300 -0.032 0.000 1.091 111 I CB 2.064 40.055 38.000 -0.015 0.000 1.242 111 I HN 0.272 nan 8.210 nan 0.000 0.439 112 T N 1.982 116.551 114.554 0.024 0.000 2.929 112 T HA 0.488 4.838 4.350 -0.000 0.000 0.284 112 T C -0.632 174.145 174.700 0.129 0.000 1.014 112 T CA -0.505 61.629 62.100 0.057 0.000 1.051 112 T CB 1.914 70.791 68.868 0.015 0.000 1.028 112 T HN 0.269 nan 8.240 nan 0.000 0.485 113 F N 2.126 122.060 119.950 -0.026 0.000 2.300 113 F HA 0.596 5.123 4.527 -0.000 0.000 0.364 113 F C 0.770 176.566 175.800 -0.006 0.000 1.090 113 F CA -1.338 56.651 58.000 -0.019 0.000 1.200 113 F CB 0.251 39.240 39.000 -0.018 0.000 1.493 113 F HN 0.861 nan 8.300 nan 0.000 0.518 114 G N 4.640 113.313 108.800 -0.212 0.000 3.782 114 G HA2 0.381 4.341 3.960 -0.000 0.000 0.288 114 G HA3 0.381 4.341 3.960 -0.000 0.000 0.288 114 G C -0.787 173.913 174.900 -0.333 0.000 1.300 114 G CA -0.132 44.847 45.100 -0.201 0.000 1.261 114 G HN 0.331 nan 8.290 nan 0.000 0.591 115 V N 1.784 121.276 119.914 -0.703 0.000 2.350 115 V HA 0.336 4.456 4.120 -0.000 0.000 0.276 115 V C 0.311 176.176 176.094 -0.382 0.000 1.028 115 V CA -0.805 61.106 62.300 -0.648 0.000 0.860 115 V CB 1.375 32.603 31.823 -0.991 0.000 0.990 115 V HN 0.250 nan 8.190 nan 0.000 0.453 116 I N 4.732 125.213 120.570 -0.149 0.000 2.529 116 I HA 0.283 4.453 4.170 -0.000 0.000 0.284 116 I C 0.567 176.716 176.117 0.054 0.000 1.082 116 I CA 0.281 61.568 61.300 -0.021 0.000 1.406 116 I CB 1.546 39.550 38.000 0.008 0.000 1.405 116 I HN 0.741 nan 8.210 nan 0.000 0.548 117 T N 3.201 117.839 114.554 0.141 0.000 3.150 117 T HA 0.730 5.080 4.350 -0.000 0.000 0.383 117 T C -0.459 174.467 174.700 0.376 0.000 1.313 117 T CA -0.746 61.524 62.100 0.283 0.000 1.235 117 T CB 0.876 69.872 68.868 0.213 0.000 1.088 117 T HN 0.600 nan 8.240 nan 0.000 0.556 118 A N 1.900 124.912 122.820 0.321 0.000 2.325 118 A HA 0.668 4.988 4.320 -0.000 0.000 0.333 118 A C 0.784 178.322 177.584 -0.077 0.000 1.155 118 A CA -0.737 51.363 52.037 0.105 0.000 0.814 118 A CB 0.837 19.867 19.000 0.049 0.000 1.206 118 A HN 0.613 nan 8.150 nan 0.000 0.482 119 D N 0.274 120.592 120.400 -0.136 0.000 2.194 119 D HA 0.012 4.652 4.640 -0.000 0.000 0.204 119 D C 0.943 177.139 176.300 -0.174 0.000 0.964 119 D CA 2.109 55.963 54.000 -0.244 0.000 0.846 119 D CB 0.178 40.885 40.800 -0.156 0.000 0.962 119 D HN 0.739 nan 8.370 nan 0.000 0.490 120 T N -2.471 112.022 114.554 -0.101 0.000 2.906 120 T HA 0.316 4.666 4.350 -0.000 0.000 0.295 120 T C 0.854 175.525 174.700 -0.048 0.000 1.075 120 T CA -0.860 61.196 62.100 -0.072 0.000 1.005 120 T CB 2.027 70.858 68.868 -0.062 0.000 1.136 120 T HN -0.173 nan 8.240 nan 0.000 0.498 121 L N 0.969 122.169 121.223 -0.038 0.000 2.046 121 L HA 0.065 4.405 4.340 -0.000 0.000 0.208 121 L C 2.542 179.388 176.870 -0.041 0.000 1.077 121 L CA 2.265 57.086 54.840 -0.032 0.000 0.747 121 L CB -0.994 41.047 42.059 -0.031 0.000 0.896 121 L HN 0.997 nan 8.230 nan 0.000 0.432 122 E N -0.892 119.280 120.200 -0.046 0.000 2.070 122 E HA -0.313 4.037 4.350 -0.000 0.000 0.197 122 E C 2.155 178.712 176.600 -0.073 0.000 1.004 122 E CA 1.777 58.146 56.400 -0.052 0.000 0.805 122 E CB -0.179 29.493 29.700 -0.047 0.000 0.744 122 E HN 0.696 nan 8.360 nan 0.000 0.451 123 Q N -0.291 119.459 119.800 -0.082 0.000 2.135 123 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 123 Q C 2.165 178.113 176.000 -0.087 0.000 0.981 123 Q CA 1.446 57.182 55.803 -0.112 0.000 0.856 123 Q CB -0.160 28.526 28.738 -0.087 0.000 0.902 123 Q HN 0.377 nan 8.270 nan 0.000 0.425 124 A N 0.722 123.513 122.820 -0.047 0.000 1.898 124 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 124 A C 2.021 179.583 177.584 -0.037 0.000 1.181 124 A CA 1.044 53.066 52.037 -0.026 0.000 0.620 124 A CB -0.555 18.440 19.000 -0.007 0.000 0.819 124 A HN 0.300 nan 8.150 nan 0.000 0.442 125 I N -0.268 120.275 120.570 -0.045 0.000 2.226 125 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 125 I C 2.434 178.531 176.117 -0.033 0.000 1.100 125 I CA 1.625 62.902 61.300 -0.040 0.000 1.374 125 I CB -0.476 37.500 38.000 -0.040 0.000 1.057 125 I HN 0.423 nan 8.210 nan 0.000 0.413 126 E N 0.582 120.749 120.200 -0.055 0.000 2.160 126 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 126 E C 2.017 178.619 176.600 0.003 0.000 0.991 126 E CA 1.107 57.480 56.400 -0.044 0.000 0.810 126 E CB -0.068 29.490 29.700 -0.236 0.000 0.742 126 E HN 0.471 nan 8.360 nan 0.000 0.466 127 R N -0.480 120.008 120.500 -0.020 0.000 2.334 127 R HA 0.208 4.548 4.340 -0.000 0.000 0.216 127 R C 0.501 176.813 176.300 0.020 0.000 0.905 127 R CA 0.246 56.358 56.100 0.020 0.000 1.064 127 R CB 0.819 31.123 30.300 0.007 0.000 1.046 127 R HN -0.072 nan 8.270 nan 0.000 0.508 128 A N 0.523 123.346 122.820 0.005 0.000 3.041 128 A HA 0.492 4.812 4.320 -0.000 0.000 0.307 128 A C 0.695 178.280 177.584 0.002 0.000 1.116 128 A CA -0.003 52.036 52.037 0.003 0.000 1.001 128 A CB 0.028 19.020 19.000 -0.013 0.000 1.112 128 A HN 0.290 nan 8.150 nan 0.000 0.556 129 G N -0.303 108.500 108.800 0.006 0.000 2.131 129 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.201 129 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.201 129 G C 0.456 175.348 174.900 -0.013 0.000 1.000 129 G CA 0.821 45.916 45.100 -0.009 0.000 0.680 129 G HN 1.583 nan 8.290 nan 0.000 0.514 130 T N -2.818 111.737 114.554 0.002 0.000 2.101 130 T HA 0.532 4.882 4.350 -0.000 0.000 0.186 130 T C 1.804 176.524 174.700 0.033 0.000 0.743 130 T CA 0.757 62.861 62.100 0.007 0.000 1.232 130 T CB 0.279 69.152 68.868 0.008 0.000 2.686 130 T HN 0.518 nan 8.240 nan 0.000 0.449 131 K N 0.488 120.936 120.400 0.080 0.000 2.365 131 K HA -0.027 4.293 4.320 -0.000 0.000 0.199 131 K C 0.778 177.445 176.600 0.111 0.000 1.045 131 K CA 1.197 57.541 56.287 0.094 0.000 0.962 131 K CB -0.383 32.187 32.500 0.117 0.000 0.759 131 K HN 0.569 nan 8.250 nan 0.000 0.469 132 H N 0.319 119.375 119.070 -0.023 0.000 2.469 132 H HA 0.319 4.875 4.556 -0.000 0.000 0.286 132 H C 0.583 175.898 175.328 -0.022 0.000 1.106 132 H CA 0.368 56.406 56.048 -0.017 0.000 1.055 132 H CB 0.799 30.559 29.762 -0.004 0.000 1.618 132 H HN 0.567 nan 8.280 nan 0.000 0.559 133 G N 0.890 109.718 108.800 0.047 0.000 2.527 133 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.227 133 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.227 133 G C -0.578 174.330 174.900 0.013 0.000 1.291 133 G CA -0.323 44.769 45.100 -0.013 0.000 0.904 133 G HN 0.491 nan 8.290 nan 0.000 0.577 134 N N 0.278 118.991 118.700 0.020 0.000 2.519 134 N HA 0.315 5.055 4.740 -0.000 0.000 0.286 134 N C 0.969 176.547 175.510 0.113 0.000 1.079 134 N CA -0.674 52.412 53.050 0.060 0.000 0.878 134 N CB 1.416 39.940 38.487 0.062 0.000 1.375 134 N HN 0.429 nan 8.380 nan 0.000 0.514 135 K N 1.939 122.385 120.400 0.078 0.000 2.211 135 K HA 0.022 4.342 4.320 -0.000 0.000 0.203 135 K C 1.620 178.259 176.600 0.065 0.000 1.050 135 K CA 0.894 57.222 56.287 0.070 0.000 0.945 135 K CB -0.307 32.209 32.500 0.027 0.000 0.732 135 K HN 0.701 nan 8.250 nan 0.000 0.451 136 G N 0.094 108.933 108.800 0.065 0.000 2.433 136 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 136 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 136 G C 1.504 176.447 174.900 0.072 0.000 1.186 136 G CA 0.577 45.703 45.100 0.043 0.000 0.779 136 G HN 0.369 nan 8.290 nan 0.000 0.543 137 W N 1.476 122.751 121.300 -0.041 0.000 2.342 137 W HA -0.061 4.599 4.660 0.000 0.000 0.297 137 W C 2.711 179.200 176.519 -0.049 0.000 1.213 137 W CA 1.714 59.034 57.345 -0.041 0.000 1.251 137 W CB 0.144 29.595 29.460 -0.014 0.000 1.136 137 W HN 0.355 nan 8.180 nan 0.000 0.526 138 E N -0.603 119.782 120.200 0.308 0.000 2.072 138 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 138 E C 2.277 178.898 176.600 0.034 0.000 0.985 138 E CA 1.235 57.754 56.400 0.198 0.000 0.801 138 E CB -0.550 29.253 29.700 0.172 0.000 0.750 138 E HN 0.287 nan 8.360 nan 0.000 0.452 139 A N 1.350 124.172 122.820 0.003 0.000 1.969 139 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 139 A C 2.332 179.841 177.584 -0.125 0.000 1.169 139 A CA 1.416 53.430 52.037 -0.038 0.000 0.635 139 A CB -0.420 18.562 19.000 -0.031 0.000 0.810 139 A HN 0.277 nan 8.150 nan 0.000 0.445 140 A N -0.450 122.242 122.820 -0.214 0.000 1.898 140 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 140 A C 2.090 179.404 177.584 -0.449 0.000 1.181 140 A CA 1.591 53.393 52.037 -0.391 0.000 0.620 140 A CB -0.592 18.103 19.000 -0.508 0.000 0.819 140 A HN 0.566 nan 8.150 nan 0.000 0.442 141 L N 0.151 121.104 121.223 -0.451 0.000 2.046 141 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 141 L C 2.565 179.294 176.870 -0.234 0.000 1.077 141 L CA 2.423 56.995 54.840 -0.446 0.000 0.747 141 L CB -0.491 41.352 42.059 -0.360 0.000 0.896 141 L HN 0.316 nan 8.230 nan 0.000 0.432 142 S N -0.347 115.272 115.700 -0.136 0.000 2.368 142 S HA -0.163 4.307 4.470 -0.000 0.000 0.225 142 S C 2.068 176.633 174.600 -0.060 0.000 1.030 142 S CA 1.111 59.272 58.200 -0.066 0.000 0.999 142 S CB -0.591 62.595 63.200 -0.024 0.000 0.844 142 S HN 0.646 nan 8.310 nan 0.000 0.459 143 A N 1.163 123.936 122.820 -0.079 0.000 1.969 143 A HA 0.051 4.371 4.320 -0.000 0.000 0.218 143 A C 2.031 179.701 177.584 0.143 0.000 1.169 143 A CA 0.845 52.891 52.037 0.016 0.000 0.635 143 A CB -0.611 18.406 19.000 0.029 0.000 0.810 143 A HN 0.475 nan 8.150 nan 0.000 0.445 144 I N -0.559 120.019 120.570 0.014 0.000 2.179 144 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 144 I C 2.550 178.700 176.117 0.054 0.000 1.088 144 I CA 1.885 63.244 61.300 0.099 0.000 1.357 144 I CB -0.276 37.642 38.000 -0.136 0.000 1.051 144 I HN 0.530 nan 8.210 nan 0.000 0.409 145 E N 0.756 120.949 120.200 -0.012 0.000 2.051 145 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 145 E C 2.374 179.004 176.600 0.049 0.000 0.991 145 E CA 1.272 57.681 56.400 0.015 0.000 0.799 145 E CB 0.103 29.805 29.700 0.003 0.000 0.748 145 E HN 0.261 nan 8.360 nan 0.000 0.449 146 M N 0.382 119.996 119.600 0.023 0.000 2.132 146 M HA -0.070 4.410 4.480 -0.000 0.000 0.263 146 M C 2.459 178.754 176.300 -0.009 0.000 1.065 146 M CA 1.451 56.747 55.300 -0.007 0.000 1.122 146 M CB -1.083 31.442 32.600 -0.125 0.000 1.365 146 M HN 0.252 nan 8.290 nan 0.000 0.411 147 A N 0.543 123.360 122.820 -0.005 0.000 1.933 147 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 147 A C 1.992 179.617 177.584 0.068 0.000 1.175 147 A CA 2.092 54.125 52.037 -0.006 0.000 0.628 147 A CB -1.152 17.810 19.000 -0.063 0.000 0.814 147 A HN 0.629 nan 8.150 nan 0.000 0.444 148 N N -0.629 118.119 118.700 0.080 0.000 2.142 148 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 148 N C 1.668 177.258 175.510 0.133 0.000 1.023 148 N CA 1.133 54.237 53.050 0.089 0.000 0.852 148 N CB -0.212 38.320 38.487 0.075 0.000 0.998 148 N HN 0.413 nan 8.380 nan 0.000 0.424 149 L N 0.254 121.581 121.223 0.174 0.000 2.042 149 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 149 L C 1.358 178.388 176.870 0.267 0.000 1.076 149 L CA 1.705 56.680 54.840 0.226 0.000 0.749 149 L CB -0.667 41.553 42.059 0.269 0.000 0.893 149 L HN 0.079 nan 8.230 nan 0.000 0.432 150 F N 0.210 120.171 119.950 0.019 0.000 2.604 150 F HA -0.055 4.472 4.527 -0.000 0.000 0.298 150 F C 2.242 178.048 175.800 0.009 0.000 1.131 150 F CA 0.745 58.745 58.000 0.001 0.000 1.457 150 F CB -0.639 38.351 39.000 -0.016 0.000 1.095 150 F HN 0.149 nan 8.300 nan 0.000 0.574 151 K N -0.379 120.117 120.400 0.159 0.000 2.148 151 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 151 K C 2.122 178.765 176.600 0.072 0.000 1.050 151 K CA 1.651 57.991 56.287 0.088 0.000 0.942 151 K CB -0.191 32.349 32.500 0.068 0.000 0.724 151 K HN 0.305 nan 8.250 nan 0.000 0.446 152 S N 0.115 115.876 115.700 0.101 0.000 2.497 152 S HA 0.012 4.482 4.470 -0.000 0.000 0.221 152 S C 1.807 176.477 174.600 0.116 0.000 1.037 152 S CA -0.143 58.141 58.200 0.140 0.000 0.920 152 S CB -0.052 63.268 63.200 0.201 0.000 0.800 152 S HN 0.115 nan 8.310 nan 0.000 0.505 153 L N 1.588 122.775 121.223 -0.060 0.000 2.209 153 L HA 0.418 4.758 4.340 -0.000 0.000 0.207 153 L C 1.055 177.659 176.870 -0.444 0.000 1.094 153 L CA 0.911 55.512 54.840 -0.399 0.000 0.790 153 L CB -0.485 41.215 42.059 -0.598 0.000 0.932 153 L HN 0.245 nan 8.230 nan 0.000 0.447 154 R N 0.000 120.255 120.500 -0.409 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 55.883 56.100 -0.361 0.000 0.921 154 R CB 0.000 30.198 30.300 -0.169 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535