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 1zem_1_E DATA FIRST_RESID 3 DATA SEQUENCE KKFNGKVCLV TGAGGNIGLA TALRLAEEGT AIALLDMNRE ALEKAEASVR DATA SEQUENCE EKGVEARSYV CDVTSEEAVI GTVDSVVRDF GKIDFLFNNA GYQGAFAPVQ DATA SEQUENCE DYPSDDFARV LTINVTGAFH VLKAVSRQMI TQNYGRIVNT ASMAGVKGPP DATA SEQUENCE NMAAYGTSKG AIIALTETAA LDLAPYNIRV NAISPGYMGP GFMWERQVEL DATA SEQUENCE QAKVGSQYFS TDPKVVAQQM IGSVPMRRYG DINEIPGVVA FLLGDDSSFM DATA SEQUENCE TGVNLPIAGG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.558 176.600 -0.070 0.000 0.988 3 K CA 0.000 56.243 56.287 -0.073 0.000 0.838 3 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 4 K N 0.561 120.864 120.400 -0.162 0.000 2.627 4 K HA 0.412 4.732 4.320 -0.000 0.000 0.269 4 K C 0.555 177.206 176.600 0.085 0.000 1.029 4 K CA 0.023 56.281 56.287 -0.049 0.000 1.026 4 K CB 0.037 32.521 32.500 -0.026 0.000 1.350 4 K HN 0.515 nan 8.250 nan 0.000 0.506 5 F N -1.853 118.160 119.950 0.104 0.000 2.748 5 F HA -0.306 4.221 4.527 -0.000 0.000 0.370 5 F C 0.468 176.287 175.800 0.031 0.000 0.620 5 F CA -0.206 57.863 58.000 0.115 0.000 1.233 5 F CB -1.128 37.993 39.000 0.201 0.000 1.708 5 F HN 0.405 nan 8.300 nan 0.000 0.298 6 N N 1.345 120.160 118.700 0.193 0.000 2.411 6 N HA 0.295 5.035 4.740 -0.000 0.000 0.261 6 N C 1.047 176.590 175.510 0.055 0.000 1.248 6 N CA 1.708 54.818 53.050 0.099 0.000 0.885 6 N CB 1.073 39.597 38.487 0.062 0.000 1.062 6 N HN 0.513 nan 8.380 nan 0.000 0.471 7 G N 1.555 110.371 108.800 0.027 0.000 2.225 7 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.254 7 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.254 7 G C 0.140 174.987 174.900 -0.089 0.000 0.988 7 G CA 0.086 45.175 45.100 -0.020 0.000 0.625 7 G HN 0.494 nan 8.290 nan 0.000 0.527 8 K N 0.326 120.650 120.400 -0.127 0.000 2.154 8 K HA 0.633 4.953 4.320 -0.000 0.000 0.264 8 K C -0.004 176.421 176.600 -0.291 0.000 1.008 8 K CA -0.384 55.691 56.287 -0.354 0.000 0.937 8 K CB 2.151 34.280 32.500 -0.619 0.000 1.002 8 K HN 0.186 nan 8.250 nan 0.000 0.469 9 V N 1.517 121.199 119.914 -0.388 0.000 2.487 9 V HA 0.207 4.327 4.120 -0.000 0.000 0.298 9 V C -0.577 175.319 176.094 -0.330 0.000 1.028 9 V CA -0.941 61.173 62.300 -0.311 0.000 0.860 9 V CB 1.850 33.516 31.823 -0.263 0.000 0.991 9 V HN 0.892 nan 8.190 nan 0.000 0.427 10 C N 7.017 126.181 119.300 -0.226 0.000 2.369 10 C HA 0.769 5.229 4.460 -0.000 0.000 0.322 10 C C -0.535 174.383 174.990 -0.121 0.000 1.258 10 C CA -0.714 58.264 59.018 -0.068 0.000 1.487 10 C CB 0.663 28.469 27.740 0.110 0.000 2.165 10 C HN 0.854 nan 8.230 nan 0.000 0.483 11 L N 7.531 128.706 121.223 -0.080 0.000 2.264 11 L HA 0.706 5.046 4.340 -0.000 0.000 0.289 11 L C -0.639 176.242 176.870 0.018 0.000 1.044 11 L CA 0.266 55.053 54.840 -0.087 0.000 0.807 11 L CB 1.281 43.270 42.059 -0.117 0.000 1.192 11 L HN 0.545 nan 8.230 nan 0.000 0.425 12 V N 4.388 124.330 119.914 0.047 0.000 2.384 12 V HA 0.506 4.626 4.120 -0.000 0.000 0.287 12 V C 0.440 176.559 176.094 0.042 0.000 1.020 12 V CA -0.297 62.070 62.300 0.112 0.000 0.850 12 V CB 1.446 33.378 31.823 0.182 0.000 0.987 12 V HN 0.915 nan 8.190 nan 0.000 0.436 13 T N 0.901 115.437 114.554 -0.030 0.000 2.918 13 T HA 0.598 4.948 4.350 -0.000 0.000 0.283 13 T C 1.072 175.730 174.700 -0.071 0.000 1.001 13 T CA 0.285 62.355 62.100 -0.050 0.000 1.041 13 T CB 1.497 70.320 68.868 -0.075 0.000 1.028 13 T HN 1.846 nan 8.240 nan 0.000 0.511 14 G N 0.389 109.168 108.800 -0.036 0.000 2.179 14 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.257 14 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.257 14 G C 1.057 175.961 174.900 0.007 0.000 1.010 14 G CA 0.324 45.406 45.100 -0.029 0.000 0.736 14 G HN 1.506 nan 8.290 nan 0.000 0.513 15 A N -0.211 122.630 122.820 0.035 0.000 1.978 15 A HA 0.260 4.580 4.320 -0.000 0.000 0.220 15 A C 2.642 180.261 177.584 0.059 0.000 1.170 15 A CA 2.197 54.275 52.037 0.069 0.000 0.636 15 A CB -0.591 18.461 19.000 0.086 0.000 0.810 15 A HN 1.604 nan 8.150 nan 0.000 0.448 16 G N -0.834 107.991 108.800 0.042 0.000 2.744 16 G HA2 0.348 4.308 3.960 -0.000 0.000 0.211 16 G HA3 0.348 4.308 3.960 -0.000 0.000 0.211 16 G C 0.768 175.680 174.900 0.021 0.000 1.143 16 G CA 0.704 45.823 45.100 0.033 0.000 0.788 16 G HN 0.759 nan 8.290 nan 0.000 0.534 17 G N -0.398 108.412 108.800 0.017 0.000 2.535 17 G HA2 0.286 4.246 3.960 -0.000 0.000 0.303 17 G HA3 0.286 4.246 3.960 -0.000 0.000 0.303 17 G C 0.692 175.603 174.900 0.019 0.000 1.237 17 G CA -0.209 44.891 45.100 -0.001 0.000 0.986 17 G HN 0.276 nan 8.290 nan 0.000 0.494 18 N N -0.789 117.913 118.700 0.002 0.000 2.011 18 N HA -0.192 4.548 4.740 -0.000 0.000 0.199 18 N C 2.144 177.691 175.510 0.061 0.000 1.047 18 N CA 1.568 54.633 53.050 0.025 0.000 0.863 18 N CB -0.147 38.346 38.487 0.010 0.000 1.056 18 N HN 0.445 nan 8.380 nan 0.000 0.427 19 I N 0.452 121.072 120.570 0.082 0.000 2.353 19 I HA -0.090 4.080 4.170 -0.000 0.000 0.248 19 I C 2.607 178.865 176.117 0.234 0.000 1.119 19 I CA 0.893 62.282 61.300 0.149 0.000 1.417 19 I CB -0.670 37.437 38.000 0.178 0.000 1.078 19 I HN 0.248 nan 8.210 nan 0.000 0.421 20 G N 1.398 110.317 108.800 0.198 0.000 2.421 20 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 20 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 20 G C 1.656 176.668 174.900 0.186 0.000 1.171 20 G CA 0.686 45.931 45.100 0.241 0.000 0.775 20 G HN 0.249 nan 8.290 nan 0.000 0.543 21 L N 1.386 122.680 121.223 0.119 0.000 2.027 21 L HA 0.201 4.541 4.340 -0.000 0.000 0.206 21 L C 3.058 179.979 176.870 0.086 0.000 1.074 21 L CA 2.256 57.152 54.840 0.092 0.000 0.745 21 L CB -0.829 41.270 42.059 0.068 0.000 0.898 21 L HN 0.224 nan 8.230 nan 0.000 0.433 22 A N -1.602 121.267 122.820 0.081 0.000 1.978 22 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 22 A C 2.255 179.868 177.584 0.049 0.000 1.170 22 A CA 2.352 54.425 52.037 0.060 0.000 0.636 22 A CB -1.189 17.843 19.000 0.053 0.000 0.810 22 A HN 0.552 nan 8.150 nan 0.000 0.448 23 T N -0.108 114.482 114.554 0.060 0.000 2.812 23 T HA 0.097 4.447 4.350 -0.000 0.000 0.264 23 T C 2.277 176.989 174.700 0.020 0.000 1.042 23 T CA 1.298 63.388 62.100 -0.018 0.000 1.140 23 T CB -0.401 68.375 68.868 -0.154 0.000 0.870 23 T HN 0.591 nan 8.240 nan 0.000 0.445 24 A N 1.472 124.340 122.820 0.079 0.000 1.908 24 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 24 A C 2.241 179.871 177.584 0.075 0.000 1.181 24 A CA 1.301 53.389 52.037 0.086 0.000 0.627 24 A CB -0.911 18.148 19.000 0.100 0.000 0.818 24 A HN 0.489 nan 8.150 nan 0.000 0.445 25 L N -1.233 120.029 121.223 0.066 0.000 2.191 25 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 25 L C 2.686 179.589 176.870 0.056 0.000 1.103 25 L CA 1.488 56.363 54.840 0.059 0.000 0.769 25 L CB -0.400 41.689 42.059 0.050 0.000 0.908 25 L HN 0.363 nan 8.230 nan 0.000 0.438 26 R N 0.914 121.443 120.500 0.049 0.000 2.075 26 R HA -0.046 4.293 4.340 -0.000 0.000 0.226 26 R C 2.061 178.410 176.300 0.083 0.000 1.114 26 R CA 1.460 57.588 56.100 0.046 0.000 0.972 26 R CB -0.642 29.671 30.300 0.022 0.000 0.869 26 R HN 0.239 nan 8.270 nan 0.000 0.437 27 L N 0.068 121.360 121.223 0.114 0.000 2.141 27 L HA 0.018 4.358 4.340 -0.000 0.000 0.209 27 L C 2.439 179.431 176.870 0.203 0.000 1.094 27 L CA 1.203 56.178 54.840 0.225 0.000 0.763 27 L CB -0.621 41.559 42.059 0.203 0.000 0.908 27 L HN 0.283 nan 8.230 nan 0.000 0.437 28 A N -0.084 122.815 122.820 0.131 0.000 1.930 28 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 28 A C 2.173 179.813 177.584 0.093 0.000 1.175 28 A CA 1.391 53.495 52.037 0.111 0.000 0.627 28 A CB -0.370 18.683 19.000 0.089 0.000 0.815 28 A HN 0.401 nan 8.150 nan 0.000 0.443 29 E N -0.282 119.962 120.200 0.075 0.000 2.204 29 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 29 E C 1.324 177.950 176.600 0.042 0.000 0.990 29 E CA 1.009 57.438 56.400 0.048 0.000 0.821 29 E CB 0.028 29.747 29.700 0.031 0.000 0.750 29 E HN 0.506 nan 8.360 nan 0.000 0.477 30 E N -1.008 119.232 120.200 0.066 0.000 2.502 30 E HA 0.015 4.365 4.350 -0.000 0.000 0.194 30 E C 1.155 177.813 176.600 0.097 0.000 1.062 30 E CA 0.690 57.108 56.400 0.029 0.000 0.867 30 E CB 0.940 30.620 29.700 -0.034 0.000 0.888 30 E HN 0.381 nan 8.360 nan 0.000 0.510 31 G N 1.579 110.454 108.800 0.125 0.000 2.179 31 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 31 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 31 G C 0.583 175.573 174.900 0.150 0.000 0.990 31 G CA 0.445 45.618 45.100 0.122 0.000 0.646 31 G HN 0.355 nan 8.290 nan 0.000 0.517 32 T N 0.126 114.802 114.554 0.203 0.000 2.897 32 T HA 0.710 5.060 4.350 -0.000 0.000 0.294 32 T C 0.700 175.457 174.700 0.096 0.000 1.004 32 T CA 0.922 63.111 62.100 0.148 0.000 1.106 32 T CB 1.276 70.258 68.868 0.190 0.000 0.949 32 T HN 1.691 nan 8.240 nan 0.000 0.520 33 A N 5.346 128.200 122.820 0.057 0.000 2.401 33 A HA 0.603 4.923 4.320 -0.000 0.000 0.259 33 A C 0.136 177.702 177.584 -0.030 0.000 1.103 33 A CA -0.717 51.378 52.037 0.097 0.000 0.789 33 A CB -0.015 19.112 19.000 0.212 0.000 1.035 33 A HN 0.815 nan 8.150 nan 0.000 0.491 34 I N 1.837 122.428 120.570 0.035 0.000 2.389 34 I HA 0.435 4.605 4.170 -0.000 0.000 0.288 34 I C 0.470 176.560 176.117 -0.046 0.000 0.999 34 I CA -0.353 60.923 61.300 -0.040 0.000 1.129 34 I CB 1.001 39.037 38.000 0.059 0.000 1.288 34 I HN 0.678 nan 8.210 nan 0.000 0.444 35 A N 7.782 130.464 122.820 -0.231 0.000 2.260 35 A HA 0.678 4.998 4.320 -0.000 0.000 0.312 35 A C -0.504 177.149 177.584 0.115 0.000 1.321 35 A CA -0.419 51.611 52.037 -0.011 0.000 0.928 35 A CB 0.156 18.993 19.000 -0.272 0.000 1.158 35 A HN 0.570 nan 8.150 nan 0.000 0.542 36 L N 2.815 124.183 121.223 0.241 0.000 2.276 36 L HA 0.522 4.862 4.340 -0.000 0.000 0.286 36 L C -0.116 176.896 176.870 0.238 0.000 1.061 36 L CA 0.196 55.144 54.840 0.181 0.000 0.807 36 L CB 1.231 43.373 42.059 0.139 0.000 1.177 36 L HN 0.697 nan 8.230 nan 0.000 0.429 37 L N 3.731 125.043 121.223 0.147 0.000 2.356 37 L HA 0.688 5.027 4.340 -0.000 0.000 0.277 37 L C -1.321 175.593 176.870 0.075 0.000 0.996 37 L CA -0.025 54.892 54.840 0.129 0.000 0.822 37 L CB 1.373 43.467 42.059 0.059 0.000 1.256 37 L HN 0.636 nan 8.230 nan 0.000 0.413 38 D N 3.128 123.572 120.400 0.074 0.000 2.694 38 D HA 0.168 4.808 4.640 -0.000 0.000 0.260 38 D C 0.137 176.460 176.300 0.038 0.000 1.250 38 D CA -0.479 53.546 54.000 0.043 0.000 0.763 38 D CB 2.185 43.008 40.800 0.037 0.000 1.311 38 D HN 0.546 nan 8.370 nan 0.000 0.420 39 M N 0.389 120.002 119.600 0.022 0.000 2.236 39 M HA -0.024 4.456 4.480 -0.000 0.000 0.266 39 M C 0.791 177.099 176.300 0.013 0.000 1.070 39 M CA 0.756 56.065 55.300 0.015 0.000 1.137 39 M CB -0.012 32.589 32.600 0.003 0.000 1.378 39 M HN 0.174 nan 8.290 nan 0.000 0.426 40 N N 1.042 119.749 118.700 0.012 0.000 2.402 40 N HA 0.029 4.769 4.740 -0.000 0.000 0.252 40 N C 0.536 176.055 175.510 0.014 0.000 1.118 40 N CA 0.278 53.334 53.050 0.010 0.000 0.945 40 N CB 0.702 39.193 38.487 0.007 0.000 1.147 40 N HN 0.193 nan 8.380 nan 0.000 0.495 41 R N 3.012 123.519 120.500 0.011 0.000 2.081 41 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 41 R C 1.571 177.877 176.300 0.009 0.000 1.131 41 R CA 1.584 57.690 56.100 0.009 0.000 0.960 41 R CB 0.022 30.324 30.300 0.004 0.000 0.856 41 R HN 0.706 nan 8.270 nan 0.000 0.436 42 E N -0.233 119.973 120.200 0.011 0.000 2.058 42 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 42 E C 1.778 178.388 176.600 0.017 0.000 0.997 42 E CA 1.383 57.791 56.400 0.013 0.000 0.801 42 E CB -0.162 29.547 29.700 0.016 0.000 0.746 42 E HN 0.470 nan 8.360 nan 0.000 0.450 43 A N 0.924 123.754 122.820 0.018 0.000 1.933 43 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 43 A C 2.212 179.812 177.584 0.026 0.000 1.175 43 A CA 1.136 53.186 52.037 0.021 0.000 0.628 43 A CB -0.650 18.359 19.000 0.016 0.000 0.814 43 A HN 0.339 nan 8.150 nan 0.000 0.444 44 L N -0.691 120.546 121.223 0.025 0.000 2.046 44 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 44 L C 2.676 179.560 176.870 0.024 0.000 1.077 44 L CA 1.740 56.598 54.840 0.029 0.000 0.747 44 L CB -0.552 41.522 42.059 0.026 0.000 0.896 44 L HN 0.498 nan 8.230 nan 0.000 0.432 45 E N -0.119 120.090 120.200 0.015 0.000 2.038 45 E HA -0.280 4.070 4.350 -0.000 0.000 0.195 45 E C 2.191 178.803 176.600 0.019 0.000 1.000 45 E CA 1.234 57.640 56.400 0.011 0.000 0.803 45 E CB -0.073 29.631 29.700 0.007 0.000 0.750 45 E HN 0.336 nan 8.360 nan 0.000 0.448 46 K N 0.475 120.888 120.400 0.023 0.000 2.032 46 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 46 K C 2.200 178.820 176.600 0.033 0.000 1.048 46 K CA 1.150 57.454 56.287 0.028 0.000 0.927 46 K CB -0.136 32.382 32.500 0.030 0.000 0.712 46 K HN 0.067 nan 8.250 nan 0.000 0.441 47 A N 1.160 124.002 122.820 0.037 0.000 1.933 47 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 47 A C 1.977 179.591 177.584 0.050 0.000 1.175 47 A CA 1.768 53.832 52.037 0.046 0.000 0.628 47 A CB -0.487 18.543 19.000 0.051 0.000 0.814 47 A HN 0.494 nan 8.150 nan 0.000 0.444 48 E N -0.311 119.916 120.200 0.045 0.000 2.106 48 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 48 E C 2.111 178.737 176.600 0.043 0.000 0.984 48 E CA 0.848 57.277 56.400 0.048 0.000 0.806 48 E CB -0.189 29.532 29.700 0.035 0.000 0.750 48 E HN 0.555 nan 8.360 nan 0.000 0.458 49 A N 0.301 123.142 122.820 0.034 0.000 1.968 49 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 49 A C 2.318 179.923 177.584 0.035 0.000 1.169 49 A CA 1.404 53.459 52.037 0.030 0.000 0.638 49 A CB -0.306 18.708 19.000 0.023 0.000 0.812 49 A HN 0.207 nan 8.150 nan 0.000 0.446 50 S N -0.427 115.296 115.700 0.038 0.000 2.368 50 S HA -0.118 4.352 4.470 -0.000 0.000 0.224 50 S C 1.902 176.530 174.600 0.046 0.000 1.029 50 S CA 1.406 59.630 58.200 0.040 0.000 0.988 50 S CB -0.375 62.851 63.200 0.042 0.000 0.838 50 S HN 0.341 nan 8.310 nan 0.000 0.462 51 V N 2.075 122.022 119.914 0.055 0.000 2.295 51 V HA -0.152 3.967 4.120 -0.000 0.000 0.246 51 V C 2.413 178.544 176.094 0.062 0.000 1.049 51 V CA 1.598 63.937 62.300 0.064 0.000 1.024 51 V CB -0.567 31.303 31.823 0.078 0.000 0.648 51 V HN 0.390 nan 8.190 nan 0.000 0.447 52 R N -0.258 120.277 120.500 0.057 0.000 2.152 52 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 52 R C 2.323 178.648 176.300 0.042 0.000 1.117 52 R CA 1.078 57.209 56.100 0.051 0.000 0.981 52 R CB -0.369 29.957 30.300 0.043 0.000 0.870 52 R HN 0.503 nan 8.270 nan 0.000 0.451 53 E N 1.597 121.819 120.200 0.038 0.000 2.160 53 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 53 E C 1.132 177.753 176.600 0.034 0.000 0.991 53 E CA 1.360 57.779 56.400 0.032 0.000 0.810 53 E CB 0.160 29.878 29.700 0.030 0.000 0.742 53 E HN 0.002 nan 8.360 nan 0.000 0.466 54 K N -0.779 119.645 120.400 0.041 0.000 2.555 54 K HA 0.017 4.337 4.320 -0.000 0.000 0.193 54 K C 0.893 177.519 176.600 0.043 0.000 1.032 54 K CA 0.762 57.074 56.287 0.042 0.000 1.004 54 K CB -0.135 32.395 32.500 0.050 0.000 0.804 54 K HN 0.305 nan 8.250 nan 0.000 0.496 55 G N 0.081 108.907 108.800 0.043 0.000 2.137 55 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.237 55 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.237 55 G C 0.027 174.957 174.900 0.051 0.000 1.002 55 G CA 0.258 45.383 45.100 0.041 0.000 0.702 55 G HN 0.293 nan 8.290 nan 0.000 0.515 56 V N -3.117 116.836 119.914 0.065 0.000 3.103 56 V HA 0.910 5.030 4.120 -0.000 0.000 0.318 56 V C 0.368 176.521 176.094 0.099 0.000 1.114 56 V CA -1.143 61.207 62.300 0.083 0.000 1.020 56 V CB 1.907 33.788 31.823 0.097 0.000 1.085 56 V HN 0.392 nan 8.190 nan 0.000 0.446 57 E N 0.933 121.208 120.200 0.126 0.000 2.373 57 E HA 0.605 4.955 4.350 -0.000 0.000 0.267 57 E C -0.243 176.507 176.600 0.250 0.000 1.032 57 E CA 0.596 57.087 56.400 0.152 0.000 0.889 57 E CB 0.968 30.764 29.700 0.160 0.000 0.984 57 E HN 1.343 nan 8.360 nan 0.000 0.425 58 A N 4.469 127.423 122.820 0.223 0.000 2.566 58 A HA 0.724 5.044 4.320 -0.000 0.000 0.297 58 A C -1.165 176.561 177.584 0.236 0.000 1.059 58 A CA -0.799 51.407 52.037 0.281 0.000 0.691 58 A CB 1.406 20.507 19.000 0.169 0.000 1.282 58 A HN 0.644 nan 8.150 nan 0.000 0.401 59 R N 0.538 121.242 120.500 0.339 0.000 2.707 59 R HA 0.727 5.067 4.340 -0.000 0.000 0.272 59 R C -0.986 175.359 176.300 0.076 0.000 1.011 59 R CA -0.673 55.508 56.100 0.134 0.000 0.893 59 R CB 2.550 32.915 30.300 0.107 0.000 1.233 59 R HN 0.653 nan 8.270 nan 0.000 0.464 60 S N 0.877 116.462 115.700 -0.192 0.000 2.593 60 S HA 0.624 5.094 4.470 -0.000 0.000 0.297 60 S C -1.468 172.815 174.600 -0.529 0.000 1.112 60 S CA -0.496 57.607 58.200 -0.162 0.000 1.043 60 S CB 0.781 63.941 63.200 -0.068 0.000 1.054 60 S HN 0.373 nan 8.310 nan 0.000 0.516 61 Y N 0.220 120.551 120.300 0.052 0.000 2.331 61 Y HA 0.368 4.918 4.550 -0.000 0.000 0.326 61 Y C -0.418 175.497 175.900 0.024 0.000 1.020 61 Y CA -0.973 57.150 58.100 0.039 0.000 1.136 61 Y CB 0.835 39.321 38.460 0.043 0.000 1.157 61 Y HN 0.281 nan 8.280 nan 0.000 0.444 62 V N 3.366 123.344 119.914 0.108 0.000 2.455 62 V HA 0.379 4.499 4.120 -0.000 0.000 0.273 62 V C -0.048 176.096 176.094 0.084 0.000 1.045 62 V CA -0.227 62.116 62.300 0.073 0.000 0.976 62 V CB 0.794 32.638 31.823 0.035 0.000 0.993 62 V HN 0.933 nan 8.190 nan 0.000 0.475 63 C N 4.852 124.193 119.300 0.068 0.000 2.931 63 C HA 0.429 4.889 4.460 -0.000 0.000 0.370 63 C C -1.099 173.910 174.990 0.032 0.000 1.071 63 C CA -0.893 58.156 59.018 0.051 0.000 1.266 63 C CB 1.398 29.173 27.740 0.058 0.000 1.691 63 C HN 0.942 nan 8.230 nan 0.000 0.511 64 D N 3.126 123.541 120.400 0.024 0.000 2.347 64 D HA 0.257 4.897 4.640 -0.000 0.000 0.235 64 D C 1.318 177.637 176.300 0.032 0.000 1.149 64 D CA -0.053 53.959 54.000 0.021 0.000 0.850 64 D CB 1.612 42.421 40.800 0.015 0.000 1.061 64 D HN 0.708 nan 8.370 nan 0.000 0.487 65 V N 2.171 122.107 119.914 0.037 0.000 2.867 65 V HA -0.162 3.958 4.120 -0.000 0.000 0.260 65 V C 1.816 178.000 176.094 0.149 0.000 1.099 65 V CA 2.055 64.394 62.300 0.065 0.000 1.122 65 V CB -1.610 30.235 31.823 0.037 0.000 0.708 65 V HN 0.690 nan 8.190 nan 0.000 0.490 66 T N -1.990 112.633 114.554 0.116 0.000 3.113 66 T HA 0.014 4.364 4.350 -0.000 0.000 0.263 66 T C 1.088 175.900 174.700 0.187 0.000 1.143 66 T CA 0.905 63.108 62.100 0.173 0.000 1.090 66 T CB -0.418 68.505 68.868 0.092 0.000 0.922 66 T HN 0.668 nan 8.240 nan 0.000 0.521 67 S N 0.615 116.364 115.700 0.081 0.000 2.434 67 S HA 0.284 4.754 4.470 -0.000 0.000 0.318 67 S C 0.939 175.453 174.600 -0.143 0.000 1.062 67 S CA -0.729 57.461 58.200 -0.016 0.000 1.116 67 S CB 1.010 64.202 63.200 -0.013 0.000 0.977 67 S HN 0.481 nan 8.310 nan 0.000 0.480 68 E N 3.135 123.090 120.200 -0.409 0.000 2.085 68 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 68 E C 1.687 178.134 176.600 -0.255 0.000 0.994 68 E CA 1.523 57.574 56.400 -0.581 0.000 0.801 68 E CB -0.071 29.151 29.700 -0.796 0.000 0.743 68 E HN 0.948 nan 8.360 nan 0.000 0.453 69 E N -0.024 120.074 120.200 -0.170 0.000 2.085 69 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 69 E C 1.870 178.426 176.600 -0.074 0.000 0.994 69 E CA 1.194 57.535 56.400 -0.100 0.000 0.801 69 E CB -0.142 29.518 29.700 -0.067 0.000 0.743 69 E HN 0.296 nan 8.360 nan 0.000 0.453 70 A N 0.555 123.337 122.820 -0.064 0.000 1.898 70 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 70 A C 2.422 179.983 177.584 -0.039 0.000 1.181 70 A CA 1.242 53.259 52.037 -0.033 0.000 0.620 70 A CB -0.584 18.408 19.000 -0.014 0.000 0.819 70 A HN 0.226 nan 8.150 nan 0.000 0.442 71 V N 0.303 120.180 119.914 -0.062 0.000 2.295 71 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 71 V C 2.427 178.473 176.094 -0.081 0.000 1.049 71 V CA 2.129 64.390 62.300 -0.065 0.000 1.024 71 V CB -0.642 31.141 31.823 -0.066 0.000 0.648 71 V HN 0.575 nan 8.190 nan 0.000 0.447 72 I N 0.473 120.986 120.570 -0.094 0.000 2.226 72 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 72 I C 2.566 178.645 176.117 -0.063 0.000 1.100 72 I CA 1.690 62.938 61.300 -0.086 0.000 1.374 72 I CB -0.873 37.074 38.000 -0.088 0.000 1.057 72 I HN 0.410 nan 8.210 nan 0.000 0.413 73 G N -0.023 108.749 108.800 -0.046 0.000 2.422 73 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.218 73 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.218 73 G C 1.656 176.545 174.900 -0.019 0.000 1.146 73 G CA 1.292 46.378 45.100 -0.023 0.000 0.769 73 G HN 0.272 nan 8.290 nan 0.000 0.547 74 T N 0.726 115.263 114.554 -0.029 0.000 2.746 74 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 74 T C 2.536 177.137 174.700 -0.164 0.000 1.039 74 T CA 1.174 63.239 62.100 -0.059 0.000 1.142 74 T CB -0.212 68.624 68.868 -0.053 0.000 0.866 74 T HN 0.056 nan 8.240 nan 0.000 0.444 75 V N 1.938 121.772 119.914 -0.133 0.000 2.358 75 V HA -0.150 3.970 4.120 -0.000 0.000 0.246 75 V C 2.339 178.371 176.094 -0.103 0.000 1.047 75 V CA 1.625 63.840 62.300 -0.143 0.000 1.035 75 V CB -0.530 31.225 31.823 -0.113 0.000 0.658 75 V HN 0.410 nan 8.190 nan 0.000 0.452 76 D N 0.040 120.399 120.400 -0.069 0.000 2.149 76 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 76 D C 2.427 178.717 176.300 -0.018 0.000 0.990 76 D CA 1.680 55.657 54.000 -0.038 0.000 0.839 76 D CB -0.151 40.633 40.800 -0.026 0.000 0.948 76 D HN 0.393 nan 8.370 nan 0.000 0.460 77 S N -0.216 115.476 115.700 -0.014 0.000 2.387 77 S HA -0.071 4.399 4.470 -0.000 0.000 0.226 77 S C 2.318 176.957 174.600 0.064 0.000 1.026 77 S CA 0.342 58.576 58.200 0.058 0.000 0.972 77 S CB -0.053 63.248 63.200 0.169 0.000 0.814 77 S HN 0.090 nan 8.310 nan 0.000 0.477 78 V N 1.618 121.468 119.914 -0.106 0.000 2.407 78 V HA -0.124 3.996 4.120 -0.000 0.000 0.248 78 V C 2.272 178.460 176.094 0.156 0.000 1.055 78 V CA 1.334 63.623 62.300 -0.018 0.000 1.049 78 V CB -0.722 30.941 31.823 -0.267 0.000 0.662 78 V HN 0.342 nan 8.190 nan 0.000 0.455 79 V N 1.215 121.154 119.914 0.043 0.000 2.427 79 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 79 V C 2.627 178.760 176.094 0.065 0.000 1.051 79 V CA 2.350 64.681 62.300 0.051 0.000 1.048 79 V CB -0.899 30.925 31.823 0.002 0.000 0.666 79 V HN 0.714 nan 8.190 nan 0.000 0.456 80 R N 0.384 120.915 120.500 0.052 0.000 2.090 80 R HA -0.114 4.226 4.340 -0.000 0.000 0.228 80 R C 1.701 178.014 176.300 0.021 0.000 1.110 80 R CA 1.882 58.002 56.100 0.032 0.000 0.973 80 R CB -0.571 29.744 30.300 0.025 0.000 0.869 80 R HN 0.383 nan 8.270 nan 0.000 0.440 81 D N 0.318 120.745 120.400 0.045 0.000 2.103 81 D HA -0.089 4.551 4.640 -0.000 0.000 0.199 81 D C 1.500 177.659 176.300 -0.234 0.000 0.978 81 D CA 1.269 55.214 54.000 -0.092 0.000 0.829 81 D CB -0.123 40.637 40.800 -0.067 0.000 0.981 81 D HN 0.292 nan 8.370 nan 0.000 0.464 82 F N -0.776 119.187 119.950 0.023 0.000 2.731 82 F HA 0.301 4.828 4.527 -0.000 0.000 0.298 82 F C 2.024 177.812 175.800 -0.020 0.000 1.106 82 F CA 0.441 58.443 58.000 0.002 0.000 1.329 82 F CB 0.535 39.532 39.000 -0.005 0.000 1.100 82 F HN 0.078 nan 8.300 nan 0.000 0.592 83 G N 0.895 109.777 108.800 0.138 0.000 2.253 83 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.251 83 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.251 83 G C 0.303 175.229 174.900 0.043 0.000 0.998 83 G CA 0.462 45.600 45.100 0.063 0.000 0.621 83 G HN 0.535 nan 8.290 nan 0.000 0.524 84 K N -1.446 118.987 120.400 0.056 0.000 2.809 84 K HA 0.660 4.980 4.320 -0.000 0.000 0.293 84 K C -1.782 174.796 176.600 -0.035 0.000 1.061 84 K CA -1.104 55.182 56.287 -0.001 0.000 0.837 84 K CB 0.578 33.060 32.500 -0.030 0.000 1.524 84 K HN 0.411 nan 8.250 nan 0.000 0.370 85 I N 1.812 122.346 120.570 -0.061 0.000 2.503 85 I HA 0.176 4.345 4.170 -0.000 0.000 0.282 85 I C -0.153 175.920 176.117 -0.074 0.000 1.059 85 I CA -0.671 60.568 61.300 -0.101 0.000 1.081 85 I CB 1.819 39.766 38.000 -0.087 0.000 1.210 85 I HN 0.657 nan 8.210 nan 0.000 0.450 86 D N 4.921 125.215 120.400 -0.177 0.000 2.183 86 D HA 0.065 4.705 4.640 -0.000 0.000 0.205 86 D C -0.119 176.210 176.300 0.048 0.000 0.962 86 D CA 1.518 55.427 54.000 -0.151 0.000 0.849 86 D CB 0.468 40.895 40.800 -0.623 0.000 0.978 86 D HN 0.155 nan 8.370 nan 0.000 0.488 87 F N 0.323 120.240 119.950 -0.056 0.000 2.563 87 F HA 0.483 5.010 4.527 -0.000 0.000 0.316 87 F C -0.251 175.506 175.800 -0.072 0.000 1.076 87 F CA -1.514 56.431 58.000 -0.092 0.000 0.921 87 F CB 1.546 40.441 39.000 -0.174 0.000 1.209 87 F HN -0.305 nan 8.300 nan 0.000 0.462 88 L N 3.254 124.574 121.223 0.162 0.000 2.410 88 L HA 0.644 4.984 4.340 -0.000 0.000 0.270 88 L C -2.023 174.948 176.870 0.168 0.000 0.983 88 L CA -0.567 54.336 54.840 0.105 0.000 0.822 88 L CB 1.657 43.742 42.059 0.044 0.000 1.285 88 L HN 0.430 nan 8.230 nan 0.000 0.409 89 F N 5.005 124.942 119.950 -0.020 0.000 2.359 89 F HA 0.480 5.006 4.527 -0.000 0.000 0.369 89 F C -0.105 175.683 175.800 -0.020 0.000 1.084 89 F CA -0.992 56.993 58.000 -0.025 0.000 1.096 89 F CB 0.362 39.354 39.000 -0.014 0.000 1.335 89 F HN 0.629 nan 8.300 nan 0.000 0.457 90 N N 4.613 123.241 118.700 -0.120 0.000 2.605 90 N HA 0.056 4.796 4.740 -0.000 0.000 0.258 90 N C 0.474 175.754 175.510 -0.384 0.000 1.156 90 N CA 0.250 53.184 53.050 -0.195 0.000 1.008 90 N CB -0.198 38.233 38.487 -0.093 0.000 1.354 90 N HN 0.753 nan 8.380 nan 0.000 0.509 91 N N 1.646 120.034 118.700 -0.520 0.000 2.257 91 N HA 0.064 4.804 4.740 -0.000 0.000 0.200 91 N C -0.167 175.168 175.510 -0.292 0.000 1.163 91 N CA -0.193 52.487 53.050 -0.615 0.000 0.891 91 N CB 0.358 38.063 38.487 -1.302 0.000 1.067 91 N HN 0.353 nan 8.380 nan 0.000 0.497 92 A N 0.661 123.369 122.820 -0.187 0.000 2.561 92 A HA 0.486 4.806 4.320 -0.000 0.000 0.234 92 A C 0.595 178.147 177.584 -0.054 0.000 1.055 92 A CA 0.856 52.840 52.037 -0.089 0.000 0.756 92 A CB -0.165 18.802 19.000 -0.055 0.000 0.986 92 A HN 0.413 nan 8.150 nan 0.000 0.505 93 G N -0.440 108.363 108.800 0.005 0.000 2.576 93 G HA2 0.508 4.468 3.960 -0.000 0.000 0.290 93 G HA3 0.508 4.468 3.960 -0.000 0.000 0.290 93 G C -1.826 173.172 174.900 0.164 0.000 1.442 93 G CA -0.419 44.718 45.100 0.063 0.000 0.792 93 G HN 1.328 nan 8.290 nan 0.000 0.491 94 Y N 0.077 120.416 120.300 0.064 0.000 2.406 94 Y HA 0.520 5.070 4.550 -0.000 0.000 0.340 94 Y C 1.175 177.156 175.900 0.134 0.000 0.975 94 Y CA -0.920 57.219 58.100 0.065 0.000 1.056 94 Y CB 2.390 40.872 38.460 0.037 0.000 1.210 94 Y HN 0.661 nan 8.280 nan 0.000 0.448 95 Q N 4.264 123.849 119.800 -0.358 0.000 2.224 95 Q HA 0.244 4.584 4.340 -0.000 0.000 0.203 95 Q C 0.804 176.355 176.000 -0.748 0.000 0.970 95 Q CA 1.270 56.764 55.803 -0.516 0.000 0.865 95 Q CB -0.173 28.386 28.738 -0.299 0.000 0.922 95 Q HN 1.182 nan 8.270 nan 0.000 0.445 96 G N -0.473 107.523 108.800 -1.340 0.000 2.829 96 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.628 96 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.628 96 G C -0.435 174.250 174.900 -0.359 0.000 1.412 96 G CA -0.453 44.142 45.100 -0.842 0.000 0.864 96 G HN 0.625 nan 8.290 nan 0.000 0.544 97 A N -0.399 122.349 122.820 -0.119 0.000 2.296 97 A HA 0.783 5.103 4.320 -0.000 0.000 0.264 97 A C -0.399 177.124 177.584 -0.102 0.000 1.097 97 A CA 0.073 52.075 52.037 -0.057 0.000 0.811 97 A CB 0.449 19.327 19.000 -0.202 0.000 1.072 97 A HN 1.298 nan 8.150 nan 0.000 0.495 98 F N -0.016 119.907 119.950 -0.045 0.000 2.427 98 F HA 0.622 5.149 4.527 -0.000 0.000 0.348 98 F C 0.476 176.287 175.800 0.018 0.000 1.125 98 F CA 0.326 58.340 58.000 0.023 0.000 0.989 98 F CB 1.858 40.847 39.000 -0.018 0.000 1.165 98 F HN 0.778 nan 8.300 nan 0.000 0.442 99 A N 4.868 127.825 122.820 0.227 0.000 2.594 99 A HA 0.747 5.067 4.320 -0.000 0.000 0.296 99 A C -3.065 174.678 177.584 0.264 0.000 1.061 99 A CA -1.548 50.595 52.037 0.176 0.000 0.689 99 A CB 1.716 20.719 19.000 0.004 0.000 1.280 99 A HN 0.304 nan 8.150 nan 0.000 0.406 100 P HA 0.102 nan 4.420 nan 0.000 0.272 100 P C 1.107 178.530 177.300 0.205 0.000 1.223 100 P CA 0.085 63.297 63.100 0.187 0.000 0.784 100 P CB 1.140 32.931 31.700 0.152 0.000 0.923 101 V N 2.065 122.079 119.914 0.165 0.000 2.380 101 V HA -0.265 3.855 4.120 -0.000 0.000 0.251 101 V C 2.488 178.664 176.094 0.137 0.000 1.063 101 V CA 2.558 64.950 62.300 0.153 0.000 1.055 101 V CB -1.108 30.755 31.823 0.068 0.000 0.657 101 V HN 0.683 nan 8.190 nan 0.000 0.455 102 Q N -1.079 118.780 119.800 0.100 0.000 2.439 102 Q HA -0.173 4.167 4.340 -0.000 0.000 0.211 102 Q C 0.739 176.787 176.000 0.080 0.000 0.978 102 Q CA 1.841 57.688 55.803 0.073 0.000 0.897 102 Q CB -0.372 28.399 28.738 0.056 0.000 0.956 102 Q HN 0.633 nan 8.270 nan 0.000 0.483 103 D N -0.660 119.805 120.400 0.108 0.000 2.503 103 D HA 0.081 4.721 4.640 -0.000 0.000 0.218 103 D C -0.815 175.541 176.300 0.092 0.000 1.183 103 D CA -0.412 53.638 54.000 0.083 0.000 0.827 103 D CB -0.037 40.803 40.800 0.066 0.000 1.034 103 D HN 0.187 nan 8.370 nan 0.000 0.510 104 Y N 2.548 122.883 120.300 0.059 0.000 2.544 104 Y HA 0.183 4.733 4.550 -0.000 0.000 0.330 104 Y C -1.953 173.999 175.900 0.086 0.000 1.136 104 Y CA -1.512 56.640 58.100 0.086 0.000 1.417 104 Y CB 0.600 39.134 38.460 0.124 0.000 1.229 104 Y HN -0.176 nan 8.280 nan 0.000 0.532 105 P HA 0.015 nan 4.420 nan 0.000 0.260 105 P C 0.154 177.563 177.300 0.182 0.000 1.207 105 P CA 0.514 63.570 63.100 -0.072 0.000 0.780 105 P CB 0.899 32.492 31.700 -0.178 0.000 0.789 106 S N 2.348 118.150 115.700 0.170 0.000 2.399 106 S HA -0.154 4.316 4.470 -0.000 0.000 0.231 106 S C 1.496 176.227 174.600 0.218 0.000 1.022 106 S CA 1.555 59.874 58.200 0.198 0.000 0.983 106 S CB -0.449 62.801 63.200 0.084 0.000 0.803 106 S HN 0.646 nan 8.310 nan 0.000 0.480 107 D N 1.656 122.149 120.400 0.154 0.000 2.117 107 D HA -0.141 4.499 4.640 -0.000 0.000 0.198 107 D C 1.398 177.810 176.300 0.186 0.000 0.982 107 D CA 1.202 55.285 54.000 0.138 0.000 0.828 107 D CB -0.807 40.043 40.800 0.084 0.000 0.967 107 D HN 0.366 nan 8.370 nan 0.000 0.464 108 D N -0.880 119.647 120.400 0.211 0.000 2.144 108 D HA -0.150 4.490 4.640 -0.000 0.000 0.200 108 D C 1.813 178.340 176.300 0.379 0.000 0.978 108 D CA 0.588 54.748 54.000 0.266 0.000 0.833 108 D CB -0.355 40.563 40.800 0.197 0.000 0.961 108 D HN 0.160 nan 8.370 nan 0.000 0.470 109 F N 0.832 120.988 119.950 0.344 0.000 2.069 109 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 109 F C 2.198 178.069 175.800 0.119 0.000 1.113 109 F CA 1.767 59.915 58.000 0.247 0.000 1.214 109 F CB -0.353 38.743 39.000 0.159 0.000 0.978 109 F HN 0.033 nan 8.300 nan 0.000 0.474 110 A N 0.296 123.343 122.820 0.379 0.000 1.933 110 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 110 A C 2.328 179.987 177.584 0.125 0.000 1.175 110 A CA 1.669 53.844 52.037 0.231 0.000 0.628 110 A CB -0.871 18.235 19.000 0.177 0.000 0.814 110 A HN 0.480 nan 8.150 nan 0.000 0.444 111 R N -0.277 120.306 120.500 0.139 0.000 2.081 111 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 111 R C 1.881 178.262 176.300 0.135 0.000 1.131 111 R CA 1.791 57.958 56.100 0.112 0.000 0.960 111 R CB -0.415 29.951 30.300 0.111 0.000 0.856 111 R HN 0.302 nan 8.270 nan 0.000 0.436 112 V N 1.580 121.585 119.914 0.152 0.000 2.343 112 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 112 V C 2.425 178.490 176.094 -0.048 0.000 1.051 112 V CA 1.654 64.007 62.300 0.089 0.000 1.036 112 V CB -0.366 31.414 31.823 -0.071 0.000 0.654 112 V HN 0.353 nan 8.190 nan 0.000 0.451 113 L N -0.477 120.678 121.223 -0.112 0.000 2.046 113 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 113 L C 2.612 179.449 176.870 -0.054 0.000 1.077 113 L CA 1.965 56.738 54.840 -0.112 0.000 0.747 113 L CB -1.126 40.886 42.059 -0.079 0.000 0.896 113 L HN 0.364 nan 8.230 nan 0.000 0.432 114 T N 0.234 114.783 114.554 -0.009 0.000 2.746 114 T HA -0.126 4.223 4.350 -0.000 0.000 0.267 114 T C 1.928 176.623 174.700 -0.009 0.000 1.039 114 T CA 1.317 63.416 62.100 -0.002 0.000 1.142 114 T CB -0.099 68.786 68.868 0.029 0.000 0.866 114 T HN 0.181 nan 8.240 nan 0.000 0.444 115 I N 1.236 121.816 120.570 0.016 0.000 2.193 115 I HA -0.109 4.061 4.170 -0.000 0.000 0.240 115 I C 2.252 178.365 176.117 -0.006 0.000 1.084 115 I CA 0.952 62.266 61.300 0.023 0.000 1.365 115 I CB -0.276 37.767 38.000 0.072 0.000 1.064 115 I HN 0.120 nan 8.210 nan 0.000 0.410 116 N N 0.090 118.777 118.700 -0.021 0.000 2.331 116 N HA -0.073 4.667 4.740 -0.000 0.000 0.180 116 N C 1.500 176.950 175.510 -0.100 0.000 1.019 116 N CA 1.020 54.024 53.050 -0.077 0.000 0.881 116 N CB 0.040 38.441 38.487 -0.142 0.000 0.972 116 N HN 0.214 nan 8.380 nan 0.000 0.435 117 V N -0.701 119.156 119.914 -0.094 0.000 2.870 117 V HA 0.028 4.148 4.120 -0.000 0.000 0.232 117 V C 1.978 178.032 176.094 -0.067 0.000 1.161 117 V CA 1.051 63.298 62.300 -0.088 0.000 1.204 117 V CB -0.832 30.925 31.823 -0.110 0.000 1.003 117 V HN 0.096 nan 8.190 nan 0.000 0.499 118 T N 1.188 115.682 114.554 -0.101 0.000 2.720 118 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 118 T C 1.908 176.407 174.700 -0.334 0.000 1.037 118 T CA 1.876 63.869 62.100 -0.179 0.000 1.144 118 T CB -0.723 68.040 68.868 -0.175 0.000 0.864 118 T HN 0.594 nan 8.240 nan 0.000 0.444 119 G N 1.192 109.884 108.800 -0.180 0.000 2.421 119 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.216 119 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.216 119 G C 1.860 176.722 174.900 -0.064 0.000 1.171 119 G CA 0.887 45.934 45.100 -0.088 0.000 0.775 119 G HN 0.595 nan 8.290 nan 0.000 0.543 120 A N 0.334 123.121 122.820 -0.055 0.000 1.933 120 A HA 0.048 4.368 4.320 -0.000 0.000 0.218 120 A C 2.164 179.735 177.584 -0.021 0.000 1.175 120 A CA 1.671 53.682 52.037 -0.044 0.000 0.628 120 A CB -0.512 18.459 19.000 -0.048 0.000 0.814 120 A HN 0.496 nan 8.150 nan 0.000 0.444 121 F N 0.433 120.302 119.950 -0.135 0.000 2.206 121 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 121 F C 2.102 177.885 175.800 -0.029 0.000 1.090 121 F CA 1.898 59.835 58.000 -0.105 0.000 1.323 121 F CB -0.665 38.248 39.000 -0.144 0.000 1.028 121 F HN 0.433 nan 8.300 nan 0.000 0.492 122 H N -0.988 117.880 119.070 -0.336 0.000 2.353 122 H HA -0.143 4.413 4.556 -0.000 0.000 0.300 122 H C 2.331 177.455 175.328 -0.339 0.000 1.090 122 H CA 1.468 57.270 56.048 -0.409 0.000 1.327 122 H CB -0.219 29.452 29.762 -0.151 0.000 1.383 122 H HN 0.209 nan 8.280 nan 0.000 0.508 123 V N 0.729 120.587 119.914 -0.095 0.000 2.270 123 V HA -0.222 3.897 4.120 -0.000 0.000 0.245 123 V C 2.405 178.417 176.094 -0.137 0.000 1.043 123 V CA 1.467 63.707 62.300 -0.100 0.000 1.014 123 V CB -0.552 31.230 31.823 -0.069 0.000 0.645 123 V HN 0.255 nan 8.190 nan 0.000 0.447 124 L N 0.611 121.746 121.223 -0.146 0.000 2.013 124 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 124 L C 2.457 179.226 176.870 -0.167 0.000 1.073 124 L CA 2.477 57.245 54.840 -0.120 0.000 0.753 124 L CB -0.774 41.248 42.059 -0.062 0.000 0.890 124 L HN 0.327 nan 8.230 nan 0.000 0.432 125 K N -0.836 119.367 120.400 -0.328 0.000 2.002 125 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 125 K C 2.003 178.485 176.600 -0.197 0.000 1.048 125 K CA 1.507 57.605 56.287 -0.314 0.000 0.930 125 K CB -0.349 31.790 32.500 -0.602 0.000 0.714 125 K HN 0.430 nan 8.250 nan 0.000 0.438 126 A N 0.644 123.347 122.820 -0.195 0.000 1.902 126 A HA -0.097 4.222 4.320 -0.000 0.000 0.217 126 A C 2.251 179.770 177.584 -0.109 0.000 1.181 126 A CA 1.679 53.634 52.037 -0.137 0.000 0.623 126 A CB -0.625 18.298 19.000 -0.128 0.000 0.818 126 A HN 0.203 nan 8.150 nan 0.000 0.443 127 V N 0.965 120.816 119.914 -0.104 0.000 2.427 127 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 127 V C 2.967 179.021 176.094 -0.068 0.000 1.051 127 V CA 2.237 64.489 62.300 -0.080 0.000 1.048 127 V CB -0.805 30.977 31.823 -0.069 0.000 0.666 127 V HN 0.820 nan 8.190 nan 0.000 0.456 128 S N 0.287 115.944 115.700 -0.073 0.000 2.402 128 S HA -0.213 4.257 4.470 -0.000 0.000 0.229 128 S C 2.054 176.603 174.600 -0.086 0.000 1.021 128 S CA 1.175 59.338 58.200 -0.062 0.000 0.974 128 S CB -0.455 62.716 63.200 -0.048 0.000 0.800 128 S HN 0.560 nan 8.310 nan 0.000 0.484 129 R N 0.708 121.151 120.500 -0.094 0.000 2.081 129 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 129 R C 2.702 178.947 176.300 -0.091 0.000 1.131 129 R CA 1.676 57.713 56.100 -0.105 0.000 0.960 129 R CB -0.413 29.832 30.300 -0.092 0.000 0.856 129 R HN 0.489 nan 8.270 nan 0.000 0.436 130 Q N 0.755 120.512 119.800 -0.071 0.000 2.119 130 Q HA -0.079 4.261 4.340 -0.000 0.000 0.201 130 Q C 1.842 177.820 176.000 -0.037 0.000 0.972 130 Q CA 1.718 57.490 55.803 -0.052 0.000 0.847 130 Q CB -0.041 28.669 28.738 -0.048 0.000 0.903 130 Q HN 0.302 nan 8.270 nan 0.000 0.433 131 M N -0.876 118.704 119.600 -0.034 0.000 2.319 131 M HA -0.044 4.436 4.480 -0.000 0.000 0.265 131 M C 1.880 178.174 176.300 -0.009 0.000 1.068 131 M CA 0.981 56.281 55.300 0.001 0.000 1.118 131 M CB -0.118 32.486 32.600 0.006 0.000 1.395 131 M HN 0.211 nan 8.290 nan 0.000 0.435 132 I N -0.259 120.262 120.570 -0.083 0.000 2.252 132 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 132 I C 2.267 178.335 176.117 -0.082 0.000 1.102 132 I CA 1.237 62.441 61.300 -0.160 0.000 1.385 132 I CB -0.426 37.335 38.000 -0.398 0.000 1.064 132 I HN 0.252 nan 8.210 nan 0.000 0.414 133 T N 0.288 114.800 114.554 -0.069 0.000 2.803 133 T HA -0.248 4.102 4.350 -0.000 0.000 0.269 133 T C 1.693 176.394 174.700 0.002 0.000 1.052 133 T CA 1.401 63.480 62.100 -0.035 0.000 1.136 133 T CB -0.213 68.635 68.868 -0.034 0.000 0.864 133 T HN 0.465 nan 8.240 nan 0.000 0.467 134 Q N 0.327 120.139 119.800 0.021 0.000 2.424 134 Q HA 0.185 4.525 4.340 -0.000 0.000 0.204 134 Q C 0.636 176.700 176.000 0.107 0.000 0.933 134 Q CA -0.182 55.654 55.803 0.056 0.000 0.929 134 Q CB -0.013 28.768 28.738 0.073 0.000 1.037 134 Q HN 0.385 nan 8.270 nan 0.000 0.511 135 N N 0.251 119.018 118.700 0.111 0.000 2.716 135 N HA -0.263 4.477 4.740 -0.000 0.000 0.250 135 N C -1.713 173.923 175.510 0.211 0.000 1.033 135 N CA 0.667 53.811 53.050 0.156 0.000 0.727 135 N CB -0.885 37.688 38.487 0.143 0.000 0.950 135 N HN 0.470 nan 8.380 nan 0.000 0.541 136 Y N -1.527 118.799 120.300 0.043 0.000 2.424 136 Y HA 0.541 5.091 4.550 -0.000 0.000 0.323 136 Y C -0.276 175.641 175.900 0.028 0.000 1.174 136 Y CA -0.045 58.075 58.100 0.034 0.000 1.060 136 Y CB 1.283 39.750 38.460 0.012 0.000 1.314 136 Y HN 0.171 nan 8.280 nan 0.000 0.439 137 G N 5.170 113.696 108.800 -0.456 0.000 2.633 137 G HA2 0.567 4.527 3.960 -0.000 0.000 0.299 137 G HA3 0.567 4.527 3.960 -0.000 0.000 0.299 137 G C -2.436 172.319 174.900 -0.242 0.000 1.501 137 G CA -1.168 43.830 45.100 -0.169 0.000 0.887 137 G HN 0.434 nan 8.290 nan 0.000 0.561 138 R N 0.803 121.285 120.500 -0.029 0.000 2.575 138 R HA 0.635 4.975 4.340 -0.000 0.000 0.293 138 R C -0.993 175.290 176.300 -0.028 0.000 0.983 138 R CA -0.724 55.329 56.100 -0.078 0.000 0.887 138 R CB 2.128 32.349 30.300 -0.132 0.000 1.184 138 R HN 0.522 nan 8.270 nan 0.000 0.445 139 I N 1.769 122.303 120.570 -0.060 0.000 2.608 139 I HA 0.460 4.630 4.170 -0.000 0.000 0.295 139 I C -0.553 175.553 176.117 -0.019 0.000 1.049 139 I CA -1.166 60.123 61.300 -0.018 0.000 1.063 139 I CB 2.680 40.674 38.000 -0.010 0.000 1.248 139 I HN 0.084 nan 8.210 nan 0.000 0.424 140 V N 5.174 125.118 119.914 0.050 0.000 2.482 140 V HA 0.404 4.524 4.120 -0.000 0.000 0.295 140 V C -0.551 175.644 176.094 0.168 0.000 1.026 140 V CA -0.783 61.581 62.300 0.108 0.000 0.856 140 V CB 1.762 33.662 31.823 0.128 0.000 1.001 140 V HN 0.629 nan 8.190 nan 0.000 0.424 141 N N 2.067 120.815 118.700 0.080 0.000 2.443 141 N HA 0.419 5.159 4.740 -0.000 0.000 0.295 141 N C -0.165 175.360 175.510 0.024 0.000 1.076 141 N CA -0.344 52.713 53.050 0.011 0.000 0.919 141 N CB 1.977 40.454 38.487 -0.017 0.000 1.176 141 N HN 0.569 nan 8.380 nan 0.000 0.487 142 T N 1.360 115.873 114.554 -0.067 0.000 2.723 142 T HA 0.451 4.801 4.350 -0.000 0.000 0.297 142 T C 0.749 175.418 174.700 -0.051 0.000 0.925 142 T CA -0.469 61.611 62.100 -0.032 0.000 1.030 142 T CB 0.805 69.593 68.868 -0.133 0.000 0.905 142 T HN 0.553 nan 8.240 nan 0.000 0.502 143 A N 3.266 126.072 122.820 -0.023 0.000 3.748 143 A HA 0.929 5.249 4.320 -0.000 0.000 0.180 143 A C 0.580 178.136 177.584 -0.046 0.000 1.758 143 A CA -0.393 51.605 52.037 -0.066 0.000 1.736 143 A CB 0.291 19.261 19.000 -0.051 0.000 1.559 143 A HN 0.814 nan 8.150 nan 0.000 0.575 144 S N -3.342 112.338 115.700 -0.033 0.000 2.714 144 S HA 0.266 4.736 4.470 -0.000 0.000 0.284 144 S C 0.111 174.712 174.600 0.002 0.000 1.019 144 S CA -0.332 57.879 58.200 0.018 0.000 0.856 144 S CB 0.258 63.509 63.200 0.084 0.000 1.075 144 S HN 0.397 nan 8.310 nan 0.000 0.455 145 M N 2.352 121.955 119.600 0.005 0.000 2.358 145 M HA 0.021 4.501 4.480 -0.000 0.000 0.264 145 M C 2.192 178.484 176.300 -0.012 0.000 1.064 145 M CA 1.913 57.201 55.300 -0.019 0.000 1.093 145 M CB -1.943 30.623 32.600 -0.056 0.000 1.401 145 M HN 0.815 nan 8.290 nan 0.000 0.440 146 A N -0.249 122.588 122.820 0.029 0.000 2.067 146 A HA 0.066 4.386 4.320 -0.000 0.000 0.219 146 A C 2.356 179.926 177.584 -0.023 0.000 1.158 146 A CA 1.673 53.737 52.037 0.045 0.000 0.661 146 A CB -1.056 18.073 19.000 0.214 0.000 0.801 146 A HN 0.515 nan 8.150 nan 0.000 0.452 147 G N -1.123 107.640 108.800 -0.062 0.000 2.539 147 G HA2 0.095 4.055 3.960 -0.000 0.000 0.215 147 G HA3 0.095 4.055 3.960 -0.000 0.000 0.215 147 G C 1.335 176.198 174.900 -0.061 0.000 1.141 147 G CA 0.946 45.989 45.100 -0.095 0.000 0.806 147 G HN 0.272 nan 8.290 nan 0.000 0.533 148 V N -0.279 119.610 119.914 -0.041 0.000 2.453 148 V HA 0.141 4.261 4.120 -0.000 0.000 0.247 148 V C 0.978 177.057 176.094 -0.026 0.000 1.048 148 V CA 1.393 63.675 62.300 -0.030 0.000 1.049 148 V CB -0.143 31.668 31.823 -0.020 0.000 0.672 148 V HN 0.297 nan 8.190 nan 0.000 0.457 149 K N 0.135 120.520 120.400 -0.024 0.000 2.615 149 K HA 0.443 4.763 4.320 -0.000 0.000 0.249 149 K C -0.070 176.517 176.600 -0.023 0.000 0.977 149 K CA -0.351 55.923 56.287 -0.021 0.000 0.833 149 K CB 1.521 34.015 32.500 -0.011 0.000 1.208 149 K HN 0.253 nan 8.250 nan 0.000 0.443 150 G N 4.834 113.615 108.800 -0.031 0.000 2.202 150 G HA2 0.130 4.090 3.960 -0.000 0.000 0.251 150 G HA3 0.130 4.090 3.960 -0.000 0.000 0.251 150 G C -2.289 172.590 174.900 -0.035 0.000 1.219 150 G CA -0.459 44.620 45.100 -0.036 0.000 0.943 150 G HN 0.375 nan 8.290 nan 0.000 0.465 151 P HA 0.329 nan 4.420 nan 0.000 0.278 151 P C -2.262 175.017 177.300 -0.034 0.000 1.258 151 P CA -1.651 61.451 63.100 0.004 0.000 0.811 151 P CB 0.612 32.357 31.700 0.076 0.000 1.063 152 P HA 0.043 nan 4.420 nan 0.000 0.275 152 P C -0.226 177.132 177.300 0.097 0.000 1.228 152 P CA 0.104 63.127 63.100 -0.129 0.000 0.786 152 P CB 0.230 31.662 31.700 -0.446 0.000 0.927 153 N N 0.450 119.217 118.700 0.111 0.000 2.778 153 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 153 N C 0.018 175.603 175.510 0.124 0.000 1.069 153 N CA 1.194 54.360 53.050 0.193 0.000 0.831 153 N CB -1.655 37.015 38.487 0.304 0.000 1.142 153 N HN 0.610 nan 8.380 nan 0.000 0.573 154 M N -0.844 118.760 119.600 0.008 0.000 3.004 154 M HA 0.357 4.837 4.480 -0.000 0.000 0.365 154 M C 1.464 177.671 176.300 -0.156 0.000 1.317 154 M CA -0.093 55.127 55.300 -0.133 0.000 0.821 154 M CB 0.846 33.334 32.600 -0.185 0.000 1.387 154 M HN 0.149 nan 8.290 nan 0.000 0.501 155 A N 0.944 123.643 122.820 -0.201 0.000 1.896 155 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 155 A C 2.287 179.640 177.584 -0.386 0.000 1.206 155 A CA 2.790 54.672 52.037 -0.258 0.000 0.647 155 A CB -0.605 18.247 19.000 -0.248 0.000 0.828 155 A HN 0.640 nan 8.150 nan 0.000 0.455 156 A N -2.322 120.032 122.820 -0.776 0.000 1.897 156 A HA -0.018 4.302 4.320 -0.000 0.000 0.215 156 A C 2.177 179.447 177.584 -0.522 0.000 1.181 156 A CA 1.587 53.031 52.037 -0.988 0.000 0.620 156 A CB -0.804 17.532 19.000 -1.105 0.000 0.821 156 A HN 0.739 nan 8.150 nan 0.000 0.443 157 Y N 0.952 120.988 120.300 -0.441 0.000 2.181 157 Y HA -0.087 4.463 4.550 -0.000 0.000 0.288 157 Y C 2.432 178.173 175.900 -0.264 0.000 1.146 157 Y CA 1.442 59.340 58.100 -0.336 0.000 1.164 157 Y CB -0.642 37.612 38.460 -0.343 0.000 0.982 157 Y HN 0.249 nan 8.280 nan 0.000 0.515 158 G N -1.420 107.302 108.800 -0.130 0.000 2.459 158 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.217 158 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.217 158 G C 1.746 176.522 174.900 -0.206 0.000 1.183 158 G CA 1.409 46.429 45.100 -0.134 0.000 0.776 158 G HN 0.416 nan 8.290 nan 0.000 0.552 159 T N 1.052 115.474 114.554 -0.220 0.000 2.665 159 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 159 T C 2.855 177.414 174.700 -0.236 0.000 1.035 159 T CA 2.712 64.695 62.100 -0.196 0.000 1.151 159 T CB -0.524 68.218 68.868 -0.210 0.000 0.862 159 T HN 0.499 nan 8.240 nan 0.000 0.438 160 S N 0.560 116.062 115.700 -0.330 0.000 2.382 160 S HA -0.069 4.401 4.470 -0.000 0.000 0.228 160 S C 1.998 176.411 174.600 -0.312 0.000 1.027 160 S CA 0.791 58.800 58.200 -0.318 0.000 0.991 160 S CB -0.287 62.693 63.200 -0.366 0.000 0.823 160 S HN 0.370 nan 8.310 nan 0.000 0.469 161 K N 1.183 121.349 120.400 -0.390 0.000 2.305 161 K HA 0.208 4.528 4.320 -0.000 0.000 0.199 161 K C 2.271 178.755 176.600 -0.193 0.000 1.047 161 K CA 0.970 57.066 56.287 -0.319 0.000 0.976 161 K CB -1.140 31.125 32.500 -0.391 0.000 0.765 161 K HN 0.535 nan 8.250 nan 0.000 0.474 162 G N 1.248 109.946 108.800 -0.171 0.000 2.403 162 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.216 162 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.216 162 G C 1.687 176.523 174.900 -0.106 0.000 1.154 162 G CA 0.892 45.923 45.100 -0.115 0.000 0.784 162 G HN 0.331 nan 8.290 nan 0.000 0.538 163 A N 1.146 123.891 122.820 -0.124 0.000 1.902 163 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 163 A C 2.311 179.836 177.584 -0.098 0.000 1.181 163 A CA 1.206 53.178 52.037 -0.108 0.000 0.623 163 A CB -0.308 18.619 19.000 -0.122 0.000 0.818 163 A HN 0.266 nan 8.150 nan 0.000 0.443 164 I N -0.006 120.496 120.570 -0.113 0.000 2.286 164 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 164 I C 2.360 178.436 176.117 -0.068 0.000 1.115 164 I CA 1.304 62.550 61.300 -0.090 0.000 1.392 164 I CB -1.009 36.924 38.000 -0.111 0.000 1.065 164 I HN 0.331 nan 8.210 nan 0.000 0.418 165 I N 0.733 121.261 120.570 -0.071 0.000 2.202 165 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 165 I C 2.748 178.838 176.117 -0.046 0.000 1.091 165 I CA 1.341 62.610 61.300 -0.053 0.000 1.368 165 I CB -0.399 37.569 38.000 -0.052 0.000 1.058 165 I HN 0.113 nan 8.210 nan 0.000 0.410 166 A N 0.670 123.459 122.820 -0.051 0.000 1.877 166 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 166 A C 2.249 179.809 177.584 -0.040 0.000 1.186 166 A CA 1.556 53.566 52.037 -0.045 0.000 0.620 166 A CB -0.878 18.091 19.000 -0.051 0.000 0.822 166 A HN 0.385 nan 8.150 nan 0.000 0.443 167 L N -0.035 121.162 121.223 -0.042 0.000 2.042 167 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 167 L C 2.393 179.258 176.870 -0.009 0.000 1.076 167 L CA 2.848 57.673 54.840 -0.025 0.000 0.749 167 L CB -1.157 40.891 42.059 -0.019 0.000 0.893 167 L HN 0.378 nan 8.230 nan 0.000 0.432 168 T N -0.397 114.146 114.554 -0.018 0.000 2.746 168 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 168 T C 1.660 176.348 174.700 -0.020 0.000 1.039 168 T CA 1.832 63.923 62.100 -0.016 0.000 1.142 168 T CB -0.225 68.630 68.868 -0.022 0.000 0.866 168 T HN 0.519 nan 8.240 nan 0.000 0.444 169 E N 0.522 120.707 120.200 -0.026 0.000 2.047 169 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 169 E C 2.494 179.081 176.600 -0.023 0.000 0.987 169 E CA 1.329 57.711 56.400 -0.029 0.000 0.799 169 E CB -0.283 29.397 29.700 -0.032 0.000 0.752 169 E HN 0.335 nan 8.360 nan 0.000 0.449 170 T N 0.959 115.502 114.554 -0.017 0.000 2.746 170 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 170 T C 2.011 176.715 174.700 0.006 0.000 1.039 170 T CA 1.284 63.379 62.100 -0.009 0.000 1.142 170 T CB -0.250 68.612 68.868 -0.010 0.000 0.866 170 T HN 0.262 nan 8.240 nan 0.000 0.444 171 A N 1.280 124.108 122.820 0.015 0.000 1.933 171 A HA 0.146 4.466 4.320 -0.000 0.000 0.218 171 A C 2.607 180.200 177.584 0.015 0.000 1.175 171 A CA 1.820 53.874 52.037 0.029 0.000 0.628 171 A CB -0.993 18.026 19.000 0.032 0.000 0.814 171 A HN 0.509 nan 8.150 nan 0.000 0.444 172 A N -0.140 122.675 122.820 -0.008 0.000 1.902 172 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 172 A C 2.173 179.742 177.584 -0.025 0.000 1.181 172 A CA 1.452 53.473 52.037 -0.026 0.000 0.623 172 A CB -0.556 18.416 19.000 -0.047 0.000 0.818 172 A HN 0.469 nan 8.150 nan 0.000 0.443 173 L N -0.560 120.650 121.223 -0.021 0.000 1.994 173 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 173 L C 2.202 179.069 176.870 -0.006 0.000 1.071 173 L CA 1.680 56.507 54.840 -0.022 0.000 0.745 173 L CB -0.894 41.154 42.059 -0.019 0.000 0.892 173 L HN 0.302 nan 8.230 nan 0.000 0.431 174 D N 0.252 120.665 120.400 0.023 0.000 2.123 174 D HA -0.144 4.496 4.640 -0.000 0.000 0.196 174 D C 2.234 178.606 176.300 0.119 0.000 0.992 174 D CA 1.312 55.350 54.000 0.064 0.000 0.833 174 D CB -0.086 40.761 40.800 0.078 0.000 0.954 174 D HN 0.293 nan 8.370 nan 0.000 0.455 175 L N 0.013 121.300 121.223 0.106 0.000 2.529 175 L HA 0.218 4.558 4.340 -0.000 0.000 0.223 175 L C 2.290 179.212 176.870 0.086 0.000 1.113 175 L CA 0.134 55.085 54.840 0.184 0.000 0.861 175 L CB -0.145 41.986 42.059 0.120 0.000 1.012 175 L HN -0.086 nan 8.230 nan 0.000 0.461 176 A N 1.360 124.169 122.820 -0.019 0.000 1.948 176 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 176 A C -0.096 177.399 177.584 -0.148 0.000 1.177 176 A CA 1.559 53.555 52.037 -0.068 0.000 0.636 176 A CB -1.603 17.354 19.000 -0.072 0.000 0.815 176 A HN 0.289 nan 8.150 nan 0.000 0.449 177 P HA -0.104 nan 4.420 nan 0.000 0.225 177 P C -0.038 176.932 177.300 -0.551 0.000 1.148 177 P CA 0.922 63.716 63.100 -0.509 0.000 0.779 177 P CB -0.169 31.061 31.700 -0.782 0.000 0.780 178 Y N -1.706 118.590 120.300 -0.007 0.000 2.756 178 Y HA 0.302 4.852 4.550 -0.000 0.000 0.300 178 Y C 0.666 176.559 175.900 -0.012 0.000 1.113 178 Y CA -0.764 57.334 58.100 -0.003 0.000 1.291 178 Y CB -0.914 37.544 38.460 -0.003 0.000 1.175 178 Y HN -0.142 nan 8.280 nan 0.000 0.534 179 N N 1.462 120.188 118.700 0.044 0.000 2.740 179 N HA -0.224 4.516 4.740 -0.000 0.000 0.248 179 N C -1.256 174.208 175.510 -0.076 0.000 1.062 179 N CA 0.519 53.567 53.050 -0.003 0.000 0.704 179 N CB -1.321 37.190 38.487 0.040 0.000 0.968 179 N HN 0.558 nan 8.380 nan 0.000 0.547 180 I N 0.498 121.044 120.570 -0.041 0.000 2.509 180 I HA 0.434 4.604 4.170 -0.000 0.000 0.293 180 I C 0.461 176.529 176.117 -0.081 0.000 1.020 180 I CA -0.752 60.501 61.300 -0.078 0.000 1.088 180 I CB 1.843 39.846 38.000 0.005 0.000 1.267 180 I HN -0.008 nan 8.210 nan 0.000 0.430 181 R N 4.423 124.854 120.500 -0.115 0.000 2.711 181 R HA 0.827 5.167 4.340 -0.000 0.000 0.284 181 R C -1.506 174.743 176.300 -0.085 0.000 0.968 181 R CA -0.955 55.084 56.100 -0.101 0.000 0.924 181 R CB 2.768 32.991 30.300 -0.127 0.000 1.162 181 R HN 0.297 nan 8.270 nan 0.000 0.465 182 V N 2.772 122.645 119.914 -0.068 0.000 2.569 182 V HA 0.428 4.548 4.120 -0.000 0.000 0.301 182 V C -0.597 175.468 176.094 -0.049 0.000 1.044 182 V CA -0.896 61.375 62.300 -0.048 0.000 0.874 182 V CB 1.758 33.565 31.823 -0.026 0.000 1.002 182 V HN 0.783 nan 8.190 nan 0.000 0.424 183 N N 1.855 120.530 118.700 -0.041 0.000 2.697 183 N HA 0.893 5.633 4.740 -0.000 0.000 0.272 183 N C -0.807 174.703 175.510 -0.000 0.000 1.381 183 N CA -0.436 52.596 53.050 -0.030 0.000 0.797 183 N CB 2.751 41.212 38.487 -0.044 0.000 1.523 183 N HN 0.794 nan 8.380 nan 0.000 0.518 184 A N 0.302 123.129 122.820 0.011 0.000 2.515 184 A HA 0.797 5.117 4.320 -0.000 0.000 0.296 184 A C -0.830 176.783 177.584 0.047 0.000 1.094 184 A CA -0.670 51.385 52.037 0.029 0.000 0.718 184 A CB 1.037 20.040 19.000 0.004 0.000 1.307 184 A HN 0.616 nan 8.150 nan 0.000 0.408 185 I N -1.916 118.697 120.570 0.072 0.000 2.603 185 I HA 0.795 4.965 4.170 -0.000 0.000 0.300 185 I C -0.382 175.769 176.117 0.056 0.000 1.017 185 I CA -0.591 60.755 61.300 0.077 0.000 1.098 185 I CB 2.494 40.565 38.000 0.119 0.000 1.279 185 I HN 0.249 nan 8.210 nan 0.000 0.437 186 S N 4.695 120.421 115.700 0.044 0.000 2.158 186 S HA 0.432 4.902 4.470 -0.000 0.000 0.160 186 S C -2.528 172.092 174.600 0.033 0.000 1.693 186 S CA -0.939 57.278 58.200 0.028 0.000 1.251 186 S CB 0.585 63.790 63.200 0.008 0.000 1.153 186 S HN 0.507 nan 8.310 nan 0.000 0.439 187 P HA 0.195 nan 4.420 nan 0.000 0.266 187 P C 0.686 178.001 177.300 0.024 0.000 1.195 187 P CA 0.249 63.380 63.100 0.052 0.000 0.768 187 P CB 0.643 32.390 31.700 0.078 0.000 0.838 188 G N 1.433 110.236 108.800 0.005 0.000 3.329 188 G HA2 0.193 4.153 3.960 -0.000 0.000 0.180 188 G HA3 0.193 4.153 3.960 -0.000 0.000 0.180 188 G C -0.830 174.040 174.900 -0.050 0.000 1.640 188 G CA -0.381 44.661 45.100 -0.097 0.000 1.018 188 G HN 0.419 nan 8.290 nan 0.000 0.581 189 Y N 1.001 121.410 120.300 0.181 0.000 2.480 189 Y HA 0.344 4.894 4.550 -0.000 0.000 0.341 189 Y C 0.559 176.542 175.900 0.139 0.000 1.031 189 Y CA -0.254 57.997 58.100 0.252 0.000 1.295 189 Y CB 0.653 39.327 38.460 0.357 0.000 1.162 189 Y HN -0.103 nan 8.280 nan 0.000 0.523 190 M N 3.335 123.077 119.600 0.238 0.000 2.311 190 M HA 0.597 5.077 4.480 -0.000 0.000 0.325 190 M C 0.117 176.227 176.300 -0.317 0.000 1.061 190 M CA -0.515 54.778 55.300 -0.012 0.000 0.957 190 M CB 1.561 34.182 32.600 0.036 0.000 1.646 190 M HN 0.788 nan 8.290 nan 0.000 0.434 191 G N 3.674 111.936 108.800 -0.897 0.000 2.608 191 G HA2 0.806 4.766 3.960 -0.000 0.000 0.291 191 G HA3 0.806 4.766 3.960 -0.000 0.000 0.291 191 G C -3.323 170.798 174.900 -1.299 0.000 1.425 191 G CA -0.667 43.495 45.100 -1.564 0.000 0.787 191 G HN 0.370 nan 8.290 nan 0.000 0.484 192 P HA 0.646 nan 4.420 nan 0.000 0.345 192 P C 0.963 178.176 177.300 -0.145 0.000 1.344 192 P CA 1.021 63.757 63.100 -0.606 0.000 0.803 192 P CB 0.517 32.112 31.700 -0.176 0.000 1.876 193 G N -0.872 107.974 108.800 0.076 0.000 2.542 193 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.235 193 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.235 193 G C -0.559 174.620 174.900 0.464 0.000 1.286 193 G CA -0.067 45.183 45.100 0.250 0.000 0.904 193 G HN 0.679 nan 8.290 nan 0.000 0.577 194 F N -2.966 117.032 119.950 0.080 0.000 2.631 194 F HA 0.756 5.283 4.527 -0.000 0.000 0.328 194 F C 1.063 176.917 175.800 0.089 0.000 1.067 194 F CA -0.449 57.608 58.000 0.095 0.000 0.969 194 F CB 2.103 41.136 39.000 0.055 0.000 1.332 194 F HN 1.444 nan 8.300 nan 0.000 0.490 195 M N 0.186 119.945 119.600 0.265 0.000 3.089 195 M HA -0.207 4.273 4.480 -0.000 0.000 0.231 195 M C 0.035 176.429 176.300 0.156 0.000 0.532 195 M CA 0.991 56.361 55.300 0.116 0.000 0.886 195 M CB -1.349 31.283 32.600 0.053 0.000 3.147 195 M HN 0.930 nan 8.290 nan 0.000 0.307 196 W N 1.842 123.172 121.300 0.051 0.000 2.560 196 W HA 0.083 4.743 4.660 -0.000 0.000 0.303 196 W C 1.476 177.990 176.519 -0.009 0.000 1.151 196 W CA 1.574 58.922 57.345 0.005 0.000 1.426 196 W CB -0.291 29.133 29.460 -0.061 0.000 1.135 196 W HN 0.230 nan 8.180 nan 0.000 0.522 197 E N 1.018 121.209 120.200 -0.015 0.000 2.070 197 E HA -0.278 4.072 4.350 -0.000 0.000 0.197 197 E C 2.064 178.527 176.600 -0.228 0.000 1.004 197 E CA 1.790 58.089 56.400 -0.168 0.000 0.805 197 E CB -0.622 29.080 29.700 0.005 0.000 0.744 197 E HN 0.357 nan 8.360 nan 0.000 0.451 198 R N 0.892 121.337 120.500 -0.092 0.000 2.073 198 R HA -0.177 4.162 4.340 -0.000 0.000 0.234 198 R C 2.454 178.522 176.300 -0.387 0.000 1.134 198 R CA 1.943 57.959 56.100 -0.140 0.000 0.952 198 R CB -0.191 30.112 30.300 0.004 0.000 0.850 198 R HN 0.148 nan 8.270 nan 0.000 0.433 199 Q N -0.091 119.473 119.800 -0.394 0.000 2.030 199 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 199 Q C 2.027 177.550 176.000 -0.796 0.000 0.986 199 Q CA 2.421 57.849 55.803 -0.625 0.000 0.843 199 Q CB -0.042 28.530 28.738 -0.276 0.000 0.904 199 Q HN 0.304 nan 8.270 nan 0.000 0.420 200 V N 1.144 120.601 119.914 -0.762 0.000 2.255 200 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 200 V C 2.346 178.119 176.094 -0.534 0.000 1.051 200 V CA 2.333 64.189 62.300 -0.740 0.000 1.018 200 V CB -0.734 30.579 31.823 -0.850 0.000 0.641 200 V HN 0.498 nan 8.190 nan 0.000 0.445 201 E N -0.165 119.769 120.200 -0.444 0.000 2.072 201 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 201 E C 2.233 178.635 176.600 -0.331 0.000 0.985 201 E CA 1.168 57.380 56.400 -0.312 0.000 0.801 201 E CB -0.055 29.511 29.700 -0.224 0.000 0.750 201 E HN 0.562 nan 8.360 nan 0.000 0.452 202 L N 0.708 121.647 121.223 -0.472 0.000 2.156 202 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 202 L C 2.738 179.327 176.870 -0.467 0.000 1.095 202 L CA 0.661 55.217 54.840 -0.473 0.000 0.770 202 L CB -0.323 41.378 42.059 -0.596 0.000 0.914 202 L HN 0.151 nan 8.230 nan 0.000 0.439 203 Q N -0.047 119.373 119.800 -0.633 0.000 2.079 203 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 203 Q C 2.447 178.355 176.000 -0.153 0.000 0.974 203 Q CA 1.621 57.211 55.803 -0.354 0.000 0.840 203 Q CB -0.210 28.174 28.738 -0.590 0.000 0.898 203 Q HN 0.500 nan 8.270 nan 0.000 0.430 204 A N 1.124 123.817 122.820 -0.210 0.000 1.940 204 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 204 A C 2.123 179.677 177.584 -0.050 0.000 1.176 204 A CA 1.992 53.971 52.037 -0.097 0.000 0.631 204 A CB -0.352 18.571 19.000 -0.129 0.000 0.814 204 A HN 0.219 nan 8.150 nan 0.000 0.446 205 K N -0.176 120.177 120.400 -0.079 0.000 2.057 205 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 205 K C 1.652 178.257 176.600 0.007 0.000 1.049 205 K CA 1.675 57.938 56.287 -0.039 0.000 0.931 205 K CB -0.570 31.897 32.500 -0.055 0.000 0.714 205 K HN 0.191 nan 8.250 nan 0.000 0.440 206 V N 0.048 119.982 119.914 0.033 0.000 2.332 206 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 206 V C 1.493 177.637 176.094 0.082 0.000 1.055 206 V CA 1.786 64.136 62.300 0.083 0.000 1.038 206 V CB -1.185 30.727 31.823 0.149 0.000 0.651 206 V HN 0.686 nan 8.190 nan 0.000 0.450 207 G N 1.094 109.944 108.800 0.083 0.000 2.198 207 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.257 207 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.257 207 G C 0.288 175.242 174.900 0.090 0.000 1.042 207 G CA 0.531 45.674 45.100 0.073 0.000 0.791 207 G HN 0.995 nan 8.290 nan 0.000 0.502 208 S N -1.131 114.657 115.700 0.145 0.000 2.655 208 S HA 0.481 4.950 4.470 -0.000 0.000 0.265 208 S C 1.570 176.203 174.600 0.055 0.000 1.240 208 S CA 0.445 58.736 58.200 0.151 0.000 0.986 208 S CB 1.131 64.511 63.200 0.300 0.000 0.985 208 S HN 0.960 nan 8.310 nan 0.000 0.562 209 Q N -0.429 119.315 119.800 -0.093 0.000 2.500 209 Q HA -0.067 4.273 4.340 -0.000 0.000 0.213 209 Q C 0.694 176.410 176.000 -0.475 0.000 0.974 209 Q CA 1.205 56.828 55.803 -0.301 0.000 0.918 209 Q CB -0.680 27.801 28.738 -0.428 0.000 0.980 209 Q HN 0.849 nan 8.270 nan 0.000 0.505 210 Y N -0.361 119.868 120.300 -0.119 0.000 2.475 210 Y HA 0.221 4.771 4.550 -0.000 0.000 0.289 210 Y C 0.154 175.583 175.900 -0.785 0.000 1.121 210 Y CA 0.187 58.043 58.100 -0.406 0.000 1.257 210 Y CB 0.489 38.723 38.460 -0.376 0.000 1.026 210 Y HN 0.010 nan 8.280 nan 0.000 0.555 211 F N -2.265 117.753 119.950 0.113 0.000 2.626 211 F HA 0.383 4.910 4.527 -0.000 0.000 0.311 211 F C 0.250 176.056 175.800 0.010 0.000 1.088 211 F CA -1.585 56.446 58.000 0.053 0.000 0.949 211 F CB 1.113 40.139 39.000 0.043 0.000 1.322 211 F HN -0.441 nan 8.300 nan 0.000 0.461 212 S N -0.355 115.462 115.700 0.194 0.000 2.600 212 S HA 0.155 4.625 4.470 -0.000 0.000 0.265 212 S C 1.159 175.803 174.600 0.074 0.000 1.325 212 S CA 0.222 58.475 58.200 0.090 0.000 1.002 212 S CB 0.912 64.147 63.200 0.059 0.000 0.921 212 S HN 0.830 nan 8.310 nan 0.000 0.554 213 T N -0.636 113.940 114.554 0.036 0.000 3.088 213 T HA 0.098 4.448 4.350 -0.000 0.000 0.259 213 T C 0.322 175.016 174.700 -0.009 0.000 1.122 213 T CA 0.308 62.416 62.100 0.014 0.000 1.095 213 T CB -0.279 68.595 68.868 0.009 0.000 0.930 213 T HN 0.560 nan 8.240 nan 0.000 0.508 214 D N 2.696 123.091 120.400 -0.007 0.000 2.380 214 D HA 0.280 4.920 4.640 -0.000 0.000 0.230 214 D C -1.748 174.528 176.300 -0.041 0.000 1.154 214 D CA -2.694 51.292 54.000 -0.022 0.000 0.859 214 D CB 1.835 42.628 40.800 -0.012 0.000 1.045 214 D HN -0.009 nan 8.370 nan 0.000 0.495 215 P HA -0.191 nan 4.420 nan 0.000 0.217 215 P C 1.079 178.321 177.300 -0.097 0.000 1.151 215 P CA 1.371 64.400 63.100 -0.119 0.000 0.849 215 P CB 0.349 31.970 31.700 -0.131 0.000 0.787 216 K N -0.721 119.648 120.400 -0.052 0.000 2.097 216 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 216 K C 1.900 178.494 176.600 -0.011 0.000 1.049 216 K CA 1.207 57.481 56.287 -0.022 0.000 0.933 216 K CB -0.595 31.900 32.500 -0.009 0.000 0.717 216 K HN 0.045 nan 8.250 nan 0.000 0.442 217 V N 0.589 120.496 119.914 -0.012 0.000 2.407 217 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 217 V C 2.175 178.279 176.094 0.016 0.000 1.041 217 V CA 1.148 63.453 62.300 0.008 0.000 1.040 217 V CB -0.087 31.745 31.823 0.014 0.000 0.671 217 V HN 0.052 nan 8.190 nan 0.000 0.455 218 V N 0.712 120.617 119.914 -0.017 0.000 2.392 218 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 218 V C 2.709 178.738 176.094 -0.110 0.000 1.059 218 V CA 2.098 64.374 62.300 -0.040 0.000 1.051 218 V CB -1.125 30.588 31.823 -0.182 0.000 0.658 218 V HN 0.563 nan 8.190 nan 0.000 0.455 219 A N -0.973 121.776 122.820 -0.117 0.000 1.930 219 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 219 A C 2.164 179.806 177.584 0.096 0.000 1.175 219 A CA 1.336 53.350 52.037 -0.039 0.000 0.627 219 A CB -0.347 18.718 19.000 0.108 0.000 0.815 219 A HN 0.511 nan 8.150 nan 0.000 0.443 220 Q N -0.271 119.563 119.800 0.057 0.000 2.245 220 Q HA -0.099 4.241 4.340 -0.000 0.000 0.201 220 Q C 2.033 178.066 176.000 0.054 0.000 0.955 220 Q CA 1.319 57.152 55.803 0.049 0.000 0.870 220 Q CB -0.397 28.360 28.738 0.031 0.000 0.945 220 Q HN 0.818 nan 8.270 nan 0.000 0.461 221 Q N -0.368 119.479 119.800 0.078 0.000 2.079 221 Q HA -0.019 4.321 4.340 -0.000 0.000 0.200 221 Q C 2.126 178.207 176.000 0.134 0.000 0.974 221 Q CA 0.998 56.876 55.803 0.124 0.000 0.840 221 Q CB -0.022 28.846 28.738 0.216 0.000 0.898 221 Q HN 0.362 nan 8.270 nan 0.000 0.430 222 M N 0.010 119.645 119.600 0.058 0.000 2.067 222 M HA -0.174 4.306 4.480 -0.000 0.000 0.260 222 M C 2.144 178.364 176.300 -0.133 0.000 1.069 222 M CA 1.493 56.672 55.300 -0.201 0.000 1.117 222 M CB -0.261 31.988 32.600 -0.586 0.000 1.334 222 M HN 0.206 nan 8.290 nan 0.000 0.407 223 I N -0.172 120.400 120.570 0.003 0.000 2.361 223 I HA -0.180 3.990 4.170 -0.000 0.000 0.251 223 I C 2.394 178.535 176.117 0.039 0.000 1.133 223 I CA 1.235 62.542 61.300 0.013 0.000 1.413 223 I CB -0.730 37.235 38.000 -0.057 0.000 1.073 223 I HN 0.383 nan 8.210 nan 0.000 0.424 224 G N -0.088 108.740 108.800 0.048 0.000 2.598 224 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.215 224 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.215 224 G C 1.690 176.641 174.900 0.085 0.000 1.131 224 G CA 0.853 45.985 45.100 0.053 0.000 0.785 224 G HN 0.509 nan 8.290 nan 0.000 0.539 225 S N -0.535 115.245 115.700 0.134 0.000 2.501 225 S HA 0.185 4.655 4.470 -0.000 0.000 0.220 225 S C 0.736 175.447 174.600 0.186 0.000 0.997 225 S CA -0.170 58.136 58.200 0.178 0.000 0.919 225 S CB 0.172 63.542 63.200 0.282 0.000 0.778 225 S HN -0.051 nan 8.310 nan 0.000 0.523 226 V N 4.023 124.049 119.914 0.186 0.000 2.432 226 V HA 0.259 4.379 4.120 -0.000 0.000 0.271 226 V C -1.403 174.748 176.094 0.095 0.000 1.046 226 V CA -1.559 60.840 62.300 0.165 0.000 0.945 226 V CB 1.012 32.946 31.823 0.185 0.000 0.992 226 V HN 0.188 nan 8.190 nan 0.000 0.471 227 P HA -0.149 nan 4.420 nan 0.000 0.216 227 P C 1.608 178.931 177.300 0.038 0.000 1.150 227 P CA 1.504 64.634 63.100 0.051 0.000 0.843 227 P CB 0.083 31.810 31.700 0.044 0.000 0.787 228 M N -1.981 117.643 119.600 0.041 0.000 2.686 228 M HA 0.023 4.502 4.480 -0.000 0.000 0.246 228 M C 0.023 176.330 176.300 0.012 0.000 1.096 228 M CA 0.571 55.886 55.300 0.025 0.000 1.076 228 M CB -0.261 32.356 32.600 0.027 0.000 1.504 228 M HN -0.196 nan 8.290 nan 0.000 0.524 229 R N 1.615 122.127 120.500 0.020 0.000 3.516 229 R HA -0.174 4.166 4.340 -0.000 0.000 0.271 229 R C -0.647 175.621 176.300 -0.054 0.000 1.098 229 R CA 0.903 57.001 56.100 -0.004 0.000 0.732 229 R CB -2.436 27.858 30.300 -0.010 0.000 1.152 229 R HN 0.679 nan 8.270 nan 0.000 0.455 230 R N -1.714 118.754 120.500 -0.055 0.000 2.692 230 R HA 0.428 4.768 4.340 -0.000 0.000 0.269 230 R C -0.548 175.707 176.300 -0.075 0.000 1.030 230 R CA -1.166 54.840 56.100 -0.158 0.000 0.882 230 R CB 0.892 31.121 30.300 -0.119 0.000 1.250 230 R HN -0.054 nan 8.270 nan 0.000 0.465 231 Y N -0.287 119.928 120.300 -0.141 0.000 2.295 231 Y HA 0.684 5.234 4.550 -0.000 0.000 0.331 231 Y C 0.706 176.546 175.900 -0.100 0.000 1.311 231 Y CA -1.021 56.989 58.100 -0.149 0.000 1.430 231 Y CB -0.127 38.029 38.460 -0.506 0.000 1.339 231 Y HN 0.812 nan 8.280 nan 0.000 0.552 232 G N 0.236 109.152 108.800 0.194 0.000 2.476 232 G HA2 0.191 4.151 3.960 -0.000 0.000 0.269 232 G HA3 0.191 4.151 3.960 -0.000 0.000 0.269 232 G C -0.973 173.946 174.900 0.032 0.000 1.195 232 G CA -0.641 44.521 45.100 0.104 0.000 0.843 232 G HN 0.782 nan 8.290 nan 0.000 0.545 233 D N 0.978 121.394 120.400 0.026 0.000 2.255 233 D HA 0.106 4.746 4.640 -0.000 0.000 0.249 233 D C 1.310 177.602 176.300 -0.013 0.000 1.078 233 D CA -0.511 53.478 54.000 -0.018 0.000 0.896 233 D CB 1.572 42.376 40.800 0.007 0.000 1.194 233 D HN 0.161 nan 8.370 nan 0.000 0.429 234 I N 3.088 123.643 120.570 -0.026 0.000 2.567 234 I HA -0.272 3.898 4.170 -0.000 0.000 0.257 234 I C 1.517 177.647 176.117 0.020 0.000 1.184 234 I CA 0.963 62.267 61.300 0.007 0.000 1.451 234 I CB -0.147 37.859 38.000 0.010 0.000 1.089 234 I HN 0.433 nan 8.210 nan 0.000 0.441 235 N N 0.238 118.946 118.700 0.013 0.000 2.571 235 N HA -0.096 4.644 4.740 -0.000 0.000 0.189 235 N C 1.006 176.523 175.510 0.012 0.000 1.154 235 N CA 0.290 53.349 53.050 0.015 0.000 0.907 235 N CB 0.061 38.556 38.487 0.013 0.000 0.977 235 N HN 0.370 nan 8.380 nan 0.000 0.449 236 E N -0.089 120.119 120.200 0.014 0.000 2.465 236 E HA 0.122 4.472 4.350 -0.000 0.000 0.191 236 E C 1.012 177.621 176.600 0.014 0.000 1.053 236 E CA 0.090 56.498 56.400 0.012 0.000 0.869 236 E CB 0.358 30.068 29.700 0.017 0.000 0.977 236 E HN 0.480 nan 8.360 nan 0.000 0.483 237 I N 0.360 120.940 120.570 0.018 0.000 2.729 237 I HA -0.013 4.157 4.170 -0.000 0.000 0.256 237 I C -1.031 175.074 176.117 -0.021 0.000 1.115 237 I CA -0.136 61.175 61.300 0.019 0.000 1.446 237 I CB -0.691 37.342 38.000 0.055 0.000 1.176 237 I HN -0.044 nan 8.210 nan 0.000 0.446 238 P HA -0.183 nan 4.420 nan 0.000 0.217 238 P C 1.569 178.836 177.300 -0.054 0.000 1.151 238 P CA 1.849 64.902 63.100 -0.078 0.000 0.849 238 P CB -0.199 31.479 31.700 -0.037 0.000 0.787 239 G N -0.909 107.882 108.800 -0.016 0.000 2.443 239 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.219 239 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.219 239 G C 1.511 176.435 174.900 0.039 0.000 1.131 239 G CA 0.487 45.592 45.100 0.008 0.000 0.775 239 G HN 0.183 nan 8.290 nan 0.000 0.547 240 V N 0.458 120.385 119.914 0.022 0.000 2.488 240 V HA -0.112 4.008 4.120 -0.000 0.000 0.246 240 V C 2.948 179.085 176.094 0.072 0.000 1.046 240 V CA 1.130 63.474 62.300 0.074 0.000 1.053 240 V CB -0.099 31.751 31.823 0.045 0.000 0.679 240 V HN 0.237 nan 8.190 nan 0.000 0.458 241 V N 0.647 120.523 119.914 -0.064 0.000 2.343 241 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 241 V C 2.737 178.736 176.094 -0.158 0.000 1.051 241 V CA 2.071 64.251 62.300 -0.200 0.000 1.036 241 V CB -1.137 30.367 31.823 -0.532 0.000 0.654 241 V HN 0.548 nan 8.190 nan 0.000 0.451 242 A N -0.295 122.493 122.820 -0.052 0.000 1.930 242 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 242 A C 2.105 179.747 177.584 0.097 0.000 1.175 242 A CA 1.908 53.990 52.037 0.075 0.000 0.627 242 A CB -0.690 18.406 19.000 0.160 0.000 0.815 242 A HN 0.558 nan 8.150 nan 0.000 0.443 243 F N 0.748 120.687 119.950 -0.018 0.000 2.134 243 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 243 F C 1.733 177.515 175.800 -0.030 0.000 1.097 243 F CA 1.721 59.716 58.000 -0.010 0.000 1.264 243 F CB -0.351 38.637 39.000 -0.021 0.000 1.001 243 F HN 0.126 nan 8.300 nan 0.000 0.479 244 L N -0.187 120.831 121.223 -0.341 0.000 2.275 244 L HA -0.153 4.187 4.340 -0.000 0.000 0.215 244 L C 2.213 178.849 176.870 -0.390 0.000 1.119 244 L CA 0.695 55.290 54.840 -0.409 0.000 0.790 244 L CB -0.495 41.469 42.059 -0.158 0.000 0.919 244 L HN 0.276 nan 8.230 nan 0.000 0.443 245 L N -1.110 119.863 121.223 -0.417 0.000 2.307 245 L HA 0.146 4.486 4.340 -0.000 0.000 0.211 245 L C 1.605 178.151 176.870 -0.539 0.000 1.099 245 L CA 0.024 54.447 54.840 -0.695 0.000 0.816 245 L CB -0.485 40.846 42.059 -1.214 0.000 0.952 245 L HN 0.195 nan 8.230 nan 0.000 0.455 246 G N -0.925 107.779 108.800 -0.160 0.000 2.563 246 G HA2 0.020 3.980 3.960 -0.000 0.000 0.283 246 G HA3 0.020 3.980 3.960 -0.000 0.000 0.283 246 G C -0.008 174.909 174.900 0.029 0.000 1.309 246 G CA -0.297 44.901 45.100 0.163 0.000 1.022 246 G HN -0.002 nan 8.290 nan 0.000 0.501 247 D N -0.578 119.898 120.400 0.126 0.000 2.312 247 D HA -0.040 4.600 4.640 -0.000 0.000 0.211 247 D C 1.618 177.934 176.300 0.027 0.000 0.964 247 D CA 0.462 54.507 54.000 0.076 0.000 0.877 247 D CB 0.136 41.008 40.800 0.120 0.000 0.924 247 D HN 0.257 nan 8.370 nan 0.000 0.515 248 D N -0.062 120.350 120.400 0.019 0.000 2.264 248 D HA -0.078 4.562 4.640 -0.000 0.000 0.208 248 D C 1.339 177.633 176.300 -0.011 0.000 0.966 248 D CA 0.672 54.722 54.000 0.083 0.000 0.864 248 D CB -0.060 40.900 40.800 0.266 0.000 0.933 248 D HN 0.189 nan 8.370 nan 0.000 0.499 249 S N -0.405 115.099 115.700 -0.326 0.000 2.573 249 S HA 0.066 4.536 4.470 -0.000 0.000 0.244 249 S C 1.626 176.147 174.600 -0.130 0.000 0.984 249 S CA 0.047 58.028 58.200 -0.365 0.000 1.001 249 S CB 0.127 62.823 63.200 -0.839 0.000 0.788 249 S HN 0.093 nan 8.310 nan 0.000 0.456 250 S N 0.880 116.566 115.700 -0.022 0.000 2.420 250 S HA -0.087 4.383 4.470 -0.000 0.000 0.237 250 S C 0.788 175.470 174.600 0.137 0.000 1.023 250 S CA 0.585 58.811 58.200 0.042 0.000 0.991 250 S CB -0.700 62.542 63.200 0.070 0.000 0.792 250 S HN 0.573 nan 8.310 nan 0.000 0.488 251 F N 1.949 121.880 119.950 -0.031 0.000 2.750 251 F HA 0.581 5.108 4.527 -0.000 0.000 0.297 251 F C -0.086 175.701 175.800 -0.022 0.000 1.138 251 F CA -1.537 56.450 58.000 -0.020 0.000 1.346 251 F CB -0.155 38.844 39.000 -0.002 0.000 0.965 251 F HN 0.079 nan 8.300 nan 0.000 0.514 252 M N 0.851 120.396 119.600 -0.091 0.000 2.190 252 M HA 0.382 4.862 4.480 -0.000 0.000 0.312 252 M C -0.343 175.868 176.300 -0.148 0.000 0.990 252 M CA -0.274 54.942 55.300 -0.140 0.000 0.927 252 M CB 2.081 34.645 32.600 -0.059 0.000 1.571 252 M HN -0.051 nan 8.290 nan 0.000 0.427 253 T N 1.063 115.519 114.554 -0.163 0.000 2.932 253 T HA 0.610 4.960 4.350 -0.000 0.000 0.318 253 T C 0.436 175.072 174.700 -0.108 0.000 1.265 253 T CA 0.615 62.640 62.100 -0.126 0.000 1.036 253 T CB 1.597 70.390 68.868 -0.124 0.000 1.209 253 T HN 1.012 nan 8.240 nan 0.000 0.484 254 G N 1.362 110.117 108.800 -0.076 0.000 2.143 254 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.248 254 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.248 254 G C 0.224 175.093 174.900 -0.050 0.000 0.991 254 G CA 0.500 45.564 45.100 -0.060 0.000 0.689 254 G HN 1.704 nan 8.290 nan 0.000 0.522 255 V N -2.417 117.470 119.914 -0.044 0.000 2.850 255 V HA 0.818 4.938 4.120 -0.000 0.000 0.315 255 V C 0.064 176.153 176.094 -0.007 0.000 1.064 255 V CA -0.876 61.410 62.300 -0.024 0.000 0.979 255 V CB 2.140 33.956 31.823 -0.012 0.000 1.039 255 V HN 0.418 nan 8.190 nan 0.000 0.452 256 N N 2.512 121.213 118.700 0.000 0.000 2.442 256 N HA 0.449 5.188 4.740 -0.000 0.000 0.274 256 N C -1.802 173.719 175.510 0.019 0.000 1.002 256 N CA -0.661 52.393 53.050 0.007 0.000 0.910 256 N CB 1.683 40.167 38.487 -0.006 0.000 1.244 256 N HN 0.646 nan 8.380 nan 0.000 0.492 257 L N 5.324 126.567 121.223 0.034 0.000 2.255 257 L HA 0.471 4.811 4.340 -0.000 0.000 0.289 257 L C -2.184 174.704 176.870 0.030 0.000 1.046 257 L CA -1.782 53.082 54.840 0.039 0.000 0.816 257 L CB 1.162 43.261 42.059 0.066 0.000 1.197 257 L HN 0.492 nan 8.230 nan 0.000 0.427 258 P HA 0.271 nan 4.420 nan 0.000 0.276 258 P C -0.480 176.832 177.300 0.020 0.000 1.230 258 P CA 0.092 63.202 63.100 0.016 0.000 0.776 258 P CB 0.605 32.311 31.700 0.010 0.000 0.888 259 I N 2.417 123.003 120.570 0.026 0.000 2.750 259 I HA 0.385 4.555 4.170 -0.000 0.000 0.279 259 I C 0.559 176.697 176.117 0.036 0.000 1.206 259 I CA -0.089 61.228 61.300 0.030 0.000 1.101 259 I CB 0.738 38.761 38.000 0.038 0.000 1.431 259 I HN 0.333 nan 8.210 nan 0.000 0.551 260 A N 2.519 125.359 122.820 0.034 0.000 2.628 260 A HA 0.577 4.897 4.320 -0.000 0.000 0.267 260 A C 1.415 179.040 177.584 0.068 0.000 1.159 260 A CA 0.280 52.343 52.037 0.045 0.000 0.972 260 A CB 0.358 19.369 19.000 0.018 0.000 1.211 260 A HN 0.798 nan 8.150 nan 0.000 0.576 261 G N -1.004 107.830 108.800 0.056 0.000 2.153 261 G HA2 0.254 4.214 3.960 -0.000 0.000 0.252 261 G HA3 0.254 4.214 3.960 -0.000 0.000 0.252 261 G C 1.443 176.375 174.900 0.053 0.000 0.994 261 G CA 0.754 45.889 45.100 0.057 0.000 0.698 261 G HN 2.551 nan 8.290 nan 0.000 0.521 262 G N 0.000 108.826 108.800 0.044 0.000 5.446 262 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 262 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 262 G CA 0.000 45.124 45.100 0.039 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925