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 1aix_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.146 176.117 0.049 0.000 1.063 16 I CA 0.000 61.330 61.300 0.050 0.000 1.566 16 I CB 0.000 38.013 38.000 0.021 0.000 1.214 17 V N 5.613 125.562 119.914 0.058 0.000 2.439 17 V HA 0.462 4.538 4.120 -0.073 0.000 0.282 17 V C 0.813 176.941 176.094 0.056 0.000 1.039 17 V CA -0.336 61.996 62.300 0.053 0.000 0.913 17 V CB 1.294 33.149 31.823 0.053 0.000 0.983 17 V HN 0.860 nan 8.190 nan 0.000 0.460 18 E N 1.596 121.822 120.200 0.045 0.000 2.637 18 E HA -0.177 4.130 4.350 -0.073 0.000 0.265 18 E C 0.591 177.219 176.600 0.048 0.000 1.073 18 E CA 0.964 57.391 56.400 0.044 0.000 0.778 18 E CB -1.155 28.576 29.700 0.053 0.000 1.362 18 E HN 1.004 nan 8.360 nan 0.000 0.413 19 G N 0.098 108.920 108.800 0.037 0.000 2.641 19 G HA2 0.655 4.571 3.960 -0.073 0.000 0.239 19 G HA3 0.655 4.571 3.960 -0.073 0.000 0.239 19 G C -0.052 174.858 174.900 0.016 0.000 1.402 19 G CA 0.394 45.511 45.100 0.028 0.000 1.046 19 G HN 0.390 nan 8.290 nan 0.000 0.565 20 S N -1.193 114.509 115.700 0.003 0.000 2.579 20 S HA 0.449 4.875 4.470 -0.073 0.000 0.272 20 S C -1.572 173.021 174.600 -0.013 0.000 1.141 20 S CA -0.778 57.422 58.200 0.001 0.000 0.843 20 S CB 2.012 65.216 63.200 0.007 0.000 1.122 20 S HN 0.352 nan 8.310 nan 0.000 0.468 21 D N 2.026 122.424 120.400 -0.003 0.000 2.488 21 D HA 0.462 5.058 4.640 -0.073 0.000 0.238 21 D C 0.631 176.939 176.300 0.013 0.000 1.138 21 D CA 0.623 54.623 54.000 -0.000 0.000 0.873 21 D CB 0.829 41.649 40.800 0.034 0.000 1.183 21 D HN 0.868 nan 8.370 nan 0.000 0.458 22 A N 2.858 125.685 122.820 0.012 0.000 2.386 22 A HA 0.195 4.471 4.320 -0.073 0.000 0.248 22 A C 0.535 178.175 177.584 0.095 0.000 1.082 22 A CA -0.349 51.696 52.037 0.015 0.000 0.789 22 A CB 0.316 19.296 19.000 -0.032 0.000 1.025 22 A HN 0.549 nan 8.150 nan 0.000 0.490 23 E N 0.518 120.713 120.200 -0.008 0.000 2.349 23 E HA 0.243 4.549 4.350 -0.073 0.000 0.262 23 E C -0.306 176.218 176.600 -0.127 0.000 1.088 23 E CA -0.663 55.706 56.400 -0.051 0.000 0.899 23 E CB 0.589 30.251 29.700 -0.065 0.000 1.044 23 E HN 0.467 nan 8.360 nan 0.000 0.420 24 I N 2.068 122.517 120.570 -0.201 0.000 2.662 24 I HA -0.015 4.111 4.170 -0.073 0.000 0.285 24 I C 1.425 177.474 176.117 -0.115 0.000 1.161 24 I CA 0.981 62.142 61.300 -0.232 0.000 1.415 24 I CB -0.637 37.258 38.000 -0.176 0.000 1.385 24 I HN 0.897 nan 8.210 nan 0.000 0.552 25 G N 5.575 114.327 108.800 -0.080 0.000 2.153 25 G HA2 -0.350 3.566 3.960 -0.073 0.000 0.252 25 G HA3 -0.350 3.566 3.960 -0.073 0.000 0.252 25 G C 0.972 175.703 174.900 -0.282 0.000 0.994 25 G CA 0.613 45.634 45.100 -0.131 0.000 0.698 25 G HN 0.632 nan 8.290 nan 0.000 0.521 26 M N -0.148 119.288 119.600 -0.273 0.000 2.319 26 M HA 0.201 4.637 4.480 -0.073 0.000 0.265 26 M C 1.402 177.340 176.300 -0.603 0.000 1.068 26 M CA 1.919 57.010 55.300 -0.350 0.000 1.118 26 M CB 0.267 32.723 32.600 -0.240 0.000 1.395 26 M HN 0.378 nan 8.290 nan 0.000 0.435 27 S N 0.448 115.758 115.700 -0.650 0.000 2.317 27 S HA 0.355 4.781 4.470 -0.073 0.000 0.144 27 S C -2.151 171.840 174.600 -1.015 0.000 1.660 27 S CA -1.211 56.376 58.200 -1.021 0.000 1.273 27 S CB 0.708 63.567 63.200 -0.568 0.000 1.330 27 S HN 0.217 nan 8.310 nan 0.000 0.395 28 P HA 0.151 nan 4.420 nan 0.000 0.249 28 P C 0.455 177.555 177.300 -0.334 0.000 1.229 28 P CA 0.010 62.781 63.100 -0.549 0.000 0.788 28 P CB -0.386 31.072 31.700 -0.403 0.000 1.072 29 W N -1.298 119.988 121.300 -0.024 0.000 3.278 29 W HA 0.454 5.075 4.660 -0.065 0.000 0.308 29 W C 0.565 177.111 176.519 0.045 0.000 1.253 29 W CA -0.631 56.716 57.345 0.002 0.000 1.759 29 W CB -1.273 28.183 29.460 -0.007 0.000 1.093 29 W HN -0.172 nan 8.180 nan 0.000 0.648 30 Q N 2.071 121.886 119.800 0.027 0.000 2.300 30 Q HA 0.282 4.578 4.340 -0.073 0.000 0.280 30 Q C -0.714 175.426 176.000 0.232 0.000 1.033 30 Q CA 0.417 56.288 55.803 0.114 0.000 0.903 30 Q CB 0.850 29.555 28.738 -0.055 0.000 1.195 30 Q HN 0.109 nan 8.270 nan 0.000 0.386 31 V N 5.429 125.517 119.914 0.290 0.000 2.735 31 V HA 0.429 4.505 4.120 -0.073 0.000 0.310 31 V C -0.529 175.793 176.094 0.380 0.000 1.061 31 V CA -0.844 61.634 62.300 0.296 0.000 0.913 31 V CB 1.938 33.900 31.823 0.231 0.000 1.005 31 V HN 0.908 nan 8.190 nan 0.000 0.428 32 M N 5.283 125.058 119.600 0.291 0.000 2.149 32 M HA 0.531 4.968 4.480 -0.073 0.000 0.342 32 M C -1.416 174.978 176.300 0.158 0.000 1.068 32 M CA -0.544 54.880 55.300 0.207 0.000 0.991 32 M CB 0.935 33.434 32.600 -0.169 0.000 1.596 32 M HN 0.518 nan 8.290 nan 0.000 0.439 33 L N 5.972 127.303 121.223 0.180 0.000 2.315 33 L HA 0.344 4.640 4.340 -0.073 0.000 0.283 33 L C -1.110 175.873 176.870 0.188 0.000 1.089 33 L CA -0.042 54.890 54.840 0.154 0.000 0.833 33 L CB 0.275 42.403 42.059 0.114 0.000 1.170 33 L HN 0.685 nan 8.230 nan 0.000 0.442 34 F N 4.453 124.400 119.950 -0.005 0.000 2.507 34 F HA 0.422 4.916 4.527 -0.054 0.000 0.325 34 F C 0.232 176.021 175.800 -0.020 0.000 1.116 34 F CA -0.809 57.176 58.000 -0.026 0.000 0.930 34 F CB 1.362 40.333 39.000 -0.048 0.000 1.146 34 F HN 0.363 nan 8.300 nan 0.000 0.447 35 R N 5.211 125.429 120.500 -0.471 0.000 2.389 35 R HA 0.181 4.477 4.340 -0.073 0.000 0.295 35 R C 0.951 176.949 176.300 -0.503 0.000 1.075 35 R CA -0.163 55.709 56.100 -0.380 0.000 1.005 35 R CB 0.934 31.041 30.300 -0.323 0.000 0.987 35 R HN 0.845 nan 8.270 nan 0.000 0.452 36 K N 3.018 123.291 120.400 -0.212 0.000 2.280 36 K HA -0.009 4.267 4.320 -0.073 0.000 0.202 36 K C -1.344 175.172 176.600 -0.139 0.000 1.047 36 K CA 0.312 56.532 56.287 -0.112 0.000 0.942 36 K CB -0.640 31.835 32.500 -0.042 0.000 0.739 36 K HN 0.578 nan 8.250 nan 0.000 0.457 37 P HA -0.095 nan 4.420 nan 0.000 0.267 37 P C -0.771 176.398 177.300 -0.218 0.000 1.201 37 P CA 0.486 63.514 63.100 -0.120 0.000 0.775 37 P CB 0.391 32.037 31.700 -0.091 0.000 0.854 38 Q N 1.728 121.392 119.800 -0.227 0.000 2.263 38 Q HA 0.079 4.376 4.340 -0.073 0.000 0.270 38 Q C 0.448 176.181 176.000 -0.445 0.000 1.104 38 Q CA 0.689 56.233 55.803 -0.432 0.000 0.909 38 Q CB 0.081 28.800 28.738 -0.032 0.000 1.214 38 Q HN 0.519 nan 8.270 nan 0.000 0.400 39 E N 1.855 121.591 120.200 -0.774 0.000 2.416 39 E HA 0.349 4.655 4.350 -0.073 0.000 0.280 39 E C -1.428 174.980 176.600 -0.319 0.000 1.055 39 E CA -0.981 55.208 56.400 -0.351 0.000 0.825 39 E CB 0.788 30.378 29.700 -0.184 0.000 1.312 39 E HN 0.373 nan 8.360 nan 0.000 0.452 40 L N 2.285 123.497 121.223 -0.017 0.000 2.360 40 L HA 0.228 4.524 4.340 -0.073 0.000 0.276 40 L C -0.137 176.750 176.870 0.029 0.000 1.121 40 L CA -0.211 54.679 54.840 0.083 0.000 0.845 40 L CB 0.330 42.456 42.059 0.113 0.000 1.143 40 L HN 0.733 nan 8.230 nan 0.000 0.452 41 L N 4.385 125.633 121.223 0.041 0.000 2.357 41 L HA 0.238 4.534 4.340 -0.073 0.000 0.211 41 L C 0.329 177.236 176.870 0.063 0.000 1.075 41 L CA 0.086 54.941 54.840 0.025 0.000 0.830 41 L CB 0.367 42.426 42.059 -0.000 0.000 0.996 41 L HN 0.686 nan 8.230 nan 0.000 0.467 42 c N -2.262 116.400 118.600 0.104 0.000 3.056 42 c HA 0.489 5.015 4.570 -0.073 0.000 0.336 42 c C 0.114 174.319 174.090 0.191 0.000 1.356 42 c CA -1.049 55.353 56.329 0.122 0.000 1.216 42 c CB 0.680 43.221 42.510 0.052 0.000 1.391 42 c HN 0.383 nan 8.230 nan 0.000 0.445 43 G N 0.024 108.940 108.800 0.194 0.000 2.488 43 G HA2 0.913 4.829 3.960 -0.073 0.000 0.318 43 G HA3 0.913 4.829 3.960 -0.073 0.000 0.318 43 G C -0.619 174.399 174.900 0.196 0.000 1.188 43 G CA 0.475 45.719 45.100 0.240 0.000 0.944 43 G HN 1.773 nan 8.290 nan 0.000 0.495 44 A N -0.645 122.308 122.820 0.221 0.000 2.511 44 A HA 0.872 5.148 4.320 -0.073 0.000 0.293 44 A C -0.445 177.279 177.584 0.232 0.000 1.098 44 A CA 0.127 52.288 52.037 0.206 0.000 0.643 44 A CB 1.081 20.196 19.000 0.191 0.000 1.302 44 A HN 2.144 nan 8.150 nan 0.000 0.446 45 S N -0.692 115.147 115.700 0.232 0.000 2.546 45 S HA 0.657 5.083 4.470 -0.073 0.000 0.274 45 S C -1.321 173.424 174.600 0.243 0.000 1.121 45 S CA -0.550 57.807 58.200 0.261 0.000 0.887 45 S CB 1.393 64.740 63.200 0.244 0.000 1.094 45 S HN 1.872 nan 8.310 nan 0.000 0.474 46 L N 3.312 124.693 121.223 0.262 0.000 2.260 46 L HA 0.565 4.861 4.340 -0.073 0.000 0.289 46 L C 0.430 177.413 176.870 0.188 0.000 1.057 46 L CA -0.342 54.635 54.840 0.229 0.000 0.811 46 L CB 0.372 42.559 42.059 0.214 0.000 1.184 46 L HN 0.849 nan 8.230 nan 0.000 0.429 47 I N 1.433 122.117 120.570 0.190 0.000 4.082 47 I HA 0.442 4.568 4.170 -0.073 0.000 0.337 47 I C 0.329 176.537 176.117 0.152 0.000 1.352 47 I CA 0.208 61.587 61.300 0.133 0.000 1.097 47 I CB -0.019 38.057 38.000 0.126 0.000 1.048 47 I HN 0.595 nan 8.210 nan 0.000 0.393 48 S N 0.531 116.372 115.700 0.235 0.000 2.656 48 S HA 0.139 4.565 4.470 -0.073 0.000 0.265 48 S C -0.268 174.571 174.600 0.398 0.000 1.132 48 S CA -0.035 58.350 58.200 0.309 0.000 0.819 48 S CB 0.791 64.177 63.200 0.311 0.000 1.119 48 S HN 0.273 nan 8.310 nan 0.000 0.476 49 D N -0.190 120.449 120.400 0.399 0.000 2.378 49 D HA 0.067 4.663 4.640 -0.073 0.000 0.227 49 D C 0.926 177.313 176.300 0.146 0.000 1.012 49 D CA 0.385 54.547 54.000 0.270 0.000 0.905 49 D CB -0.180 40.543 40.800 -0.129 0.000 0.895 49 D HN 0.554 nan 8.370 nan 0.000 0.532 50 R N -1.804 118.790 120.500 0.156 0.000 2.504 50 R HA 0.205 4.501 4.340 -0.073 0.000 0.396 50 R C -1.213 174.966 176.300 -0.202 0.000 0.896 50 R CA -0.443 55.636 56.100 -0.036 0.000 1.152 50 R CB 0.605 30.825 30.300 -0.132 0.000 1.681 50 R HN -0.017 nan 8.270 nan 0.000 0.537 51 W N 0.028 121.393 121.300 0.107 0.000 2.839 51 W HA 0.517 5.134 4.660 -0.073 0.000 0.334 51 W C -0.746 175.844 176.519 0.118 0.000 1.064 51 W CA -0.686 56.720 57.345 0.101 0.000 1.236 51 W CB 1.878 31.381 29.460 0.072 0.000 1.405 51 W HN -0.347 nan 8.180 nan 0.000 0.478 52 V N 4.467 124.598 119.914 0.361 0.000 2.604 52 V HA 0.496 4.572 4.120 -0.073 0.000 0.305 52 V C -0.995 175.277 176.094 0.298 0.000 1.043 52 V CA -1.073 61.395 62.300 0.279 0.000 0.888 52 V CB 1.754 33.701 31.823 0.206 0.000 0.995 52 V HN 0.358 nan 8.190 nan 0.000 0.429 53 L N 4.156 125.533 121.223 0.256 0.000 2.329 53 L HA 0.899 5.195 4.340 -0.073 0.000 0.279 53 L C -0.144 176.855 176.870 0.215 0.000 1.014 53 L CA 0.852 55.842 54.840 0.249 0.000 0.814 53 L CB 1.893 44.087 42.059 0.225 0.000 1.257 53 L HN 0.855 nan 8.230 nan 0.000 0.424 54 T N 2.808 117.481 114.554 0.197 0.000 2.645 54 T HA 0.791 5.097 4.350 -0.073 0.000 0.300 54 T C -1.290 173.468 174.700 0.096 0.000 1.210 54 T CA -0.054 62.130 62.100 0.141 0.000 1.034 54 T CB 1.080 70.014 68.868 0.111 0.000 1.537 54 T HN 0.892 nan 8.240 nan 0.000 0.492 55 A N 0.730 123.560 122.820 0.018 0.000 2.363 55 A HA 0.675 4.951 4.320 -0.073 0.000 0.270 55 A C 1.577 179.066 177.584 -0.158 0.000 1.121 55 A CA 0.345 52.354 52.037 -0.047 0.000 0.800 55 A CB 0.033 18.974 19.000 -0.100 0.000 1.052 55 A HN 1.239 nan 8.150 nan 0.000 0.493 56 A N 1.402 124.079 122.820 -0.239 0.000 1.978 56 A HA -0.198 4.078 4.320 -0.073 0.000 0.220 56 A C 1.814 179.168 177.584 -0.383 0.000 1.170 56 A CA 1.885 53.636 52.037 -0.478 0.000 0.636 56 A CB -0.984 17.311 19.000 -1.175 0.000 0.810 56 A HN 1.117 nan 8.150 nan 0.000 0.448 57 H N -1.911 117.038 119.070 -0.202 0.000 2.546 57 H HA -0.046 4.467 4.556 -0.073 0.000 0.277 57 H C 1.710 177.062 175.328 0.039 0.000 1.004 57 H CA 1.269 57.346 56.048 0.048 0.000 1.231 57 H CB -0.660 29.211 29.762 0.183 0.000 1.382 57 H HN 0.418 nan 8.280 nan 0.000 0.580 58 c N 1.196 119.530 118.600 -0.444 0.000 2.432 58 c HA 0.167 4.693 4.570 -0.073 0.000 0.282 58 c C 1.466 175.504 174.090 -0.087 0.000 1.388 58 c CA -0.023 56.161 56.329 -0.241 0.000 1.777 58 c CB -0.764 41.625 42.510 -0.201 0.000 1.882 58 c HN 0.354 nan 8.230 nan 0.000 0.520 59 L N -0.765 120.415 121.223 -0.071 0.000 2.332 59 L HA 0.426 4.722 4.340 -0.073 0.000 0.269 59 L C 0.470 177.325 176.870 -0.025 0.000 1.016 59 L CA -0.073 54.744 54.840 -0.039 0.000 0.809 59 L CB 1.039 43.080 42.059 -0.031 0.000 1.280 59 L HN -0.093 nan 8.230 nan 0.000 0.447 60 T N -1.226 113.303 114.554 -0.042 0.000 2.880 60 T HA 0.150 4.456 4.350 -0.073 0.000 0.279 60 T C 0.875 175.547 174.700 -0.046 0.000 0.990 60 T CA -0.271 61.801 62.100 -0.047 0.000 0.938 60 T CB 1.170 70.010 68.868 -0.046 0.000 1.206 60 T HN 0.649 nan 8.240 nan 0.000 0.573 61 E N 0.934 121.101 120.200 -0.055 0.000 2.070 61 E HA -0.098 4.208 4.350 -0.073 0.000 0.197 61 E C 1.747 178.325 176.600 -0.035 0.000 1.004 61 E CA 1.458 57.828 56.400 -0.051 0.000 0.805 61 E CB -0.027 29.632 29.700 -0.068 0.000 0.744 61 E HN 0.392 nan 8.360 nan 0.000 0.451 62 N N 0.833 119.512 118.700 -0.035 0.000 2.461 62 N HA -0.060 4.636 4.740 -0.073 0.000 0.188 62 N C 0.122 175.616 175.510 -0.026 0.000 1.134 62 N CA 0.474 53.507 53.050 -0.027 0.000 0.878 62 N CB 0.238 38.708 38.487 -0.028 0.000 0.972 62 N HN 0.176 nan 8.380 nan 0.000 0.456 63 D N 0.310 120.692 120.400 -0.030 0.000 2.347 63 D HA 0.102 4.698 4.640 -0.073 0.000 0.213 63 D C 0.655 176.935 176.300 -0.033 0.000 0.985 63 D CA 0.485 54.463 54.000 -0.036 0.000 0.879 63 D CB 0.683 41.457 40.800 -0.042 0.000 0.919 63 D HN 0.257 nan 8.370 nan 0.000 0.526 64 L N -0.519 120.696 121.223 -0.013 0.000 2.303 64 L HA 0.552 4.848 4.340 -0.073 0.000 0.256 64 L C -0.543 176.354 176.870 0.045 0.000 1.034 64 L CA -0.978 53.868 54.840 0.011 0.000 0.832 64 L CB 2.113 44.182 42.059 0.016 0.000 1.403 64 L HN -0.325 nan 8.230 nan 0.000 0.419 65 L N 0.523 121.804 121.223 0.097 0.000 2.371 65 L HA 0.640 4.936 4.340 -0.073 0.000 0.262 65 L C -1.059 175.884 176.870 0.123 0.000 1.006 65 L CA -1.012 53.896 54.840 0.114 0.000 0.818 65 L CB 2.714 44.872 42.059 0.166 0.000 1.354 65 L HN 0.204 nan 8.230 nan 0.000 0.415 66 V N 2.292 122.260 119.914 0.090 0.000 2.370 66 V HA 0.421 4.497 4.120 -0.073 0.000 0.283 66 V C -0.262 175.871 176.094 0.065 0.000 1.023 66 V CA -0.484 61.871 62.300 0.092 0.000 0.857 66 V CB 1.546 33.420 31.823 0.085 0.000 0.985 66 V HN 0.632 nan 8.190 nan 0.000 0.443 67 R N 6.403 126.927 120.500 0.039 0.000 2.265 67 R HA 0.640 4.936 4.340 -0.073 0.000 0.328 67 R C -1.049 175.277 176.300 0.042 0.000 0.969 67 R CA -0.401 55.690 56.100 -0.014 0.000 0.832 67 R CB 1.374 31.579 30.300 -0.159 0.000 1.139 67 R HN 0.566 nan 8.270 nan 0.000 0.457 68 I N 0.673 121.282 120.570 0.065 0.000 2.493 68 I HA 0.435 4.561 4.170 -0.073 0.000 0.298 68 I C 1.024 177.197 176.117 0.092 0.000 0.998 68 I CA -0.459 60.907 61.300 0.110 0.000 1.137 68 I CB 2.044 40.121 38.000 0.128 0.000 1.310 68 I HN 0.893 nan 8.210 nan 0.000 0.445 69 G N 3.558 112.428 108.800 0.116 0.000 2.159 69 G HA2 -0.196 3.720 3.960 -0.073 0.000 0.227 69 G HA3 -0.196 3.720 3.960 -0.073 0.000 0.227 69 G C 0.179 175.126 174.900 0.078 0.000 0.986 69 G CA -0.524 44.641 45.100 0.108 0.000 0.651 69 G HN 0.568 nan 8.290 nan 0.000 0.523 70 K N -0.969 119.511 120.400 0.133 0.000 2.180 70 K HA 0.543 4.819 4.320 -0.073 0.000 0.251 70 K C 0.809 177.620 176.600 0.350 0.000 1.014 70 K CA 0.190 56.566 56.287 0.148 0.000 0.913 70 K CB 0.921 33.424 32.500 0.005 0.000 1.008 70 K HN 0.393 nan 8.250 nan 0.000 0.490 71 H N -0.576 118.594 119.070 0.168 0.000 1.855 71 H HA 0.081 4.580 4.556 -0.096 0.000 0.178 71 H C 0.128 175.654 175.328 0.330 0.000 0.923 71 H CA 0.207 56.396 56.048 0.234 0.000 0.993 71 H CB 0.164 29.955 29.762 0.048 0.000 1.078 71 H HN 0.480 nan 8.280 nan 0.000 0.349 72 S N 0.836 116.579 115.700 0.071 0.000 2.560 72 S HA 0.033 4.459 4.470 -0.073 0.000 0.284 72 S C 1.500 176.036 174.600 -0.107 0.000 1.327 72 S CA 0.017 58.199 58.200 -0.030 0.000 1.055 72 S CB 0.851 64.029 63.200 -0.036 0.000 0.868 72 S HN 0.565 nan 8.310 nan 0.000 0.506 73 R N 1.899 122.332 120.500 -0.111 0.000 2.061 73 R HA -0.075 4.221 4.340 -0.073 0.000 0.230 73 R C 2.089 178.197 176.300 -0.319 0.000 1.140 73 R CA 2.180 58.042 56.100 -0.396 0.000 0.940 73 R CB -0.831 29.407 30.300 -0.103 0.000 0.839 73 R HN 0.876 nan 8.270 nan 0.000 0.429 74 T N -2.524 111.942 114.554 -0.147 0.000 3.037 74 T HA 0.276 4.582 4.350 -0.073 0.000 0.251 74 T C 1.034 175.680 174.700 -0.090 0.000 1.079 74 T CA 0.220 62.261 62.100 -0.099 0.000 1.067 74 T CB -0.189 68.660 68.868 -0.030 0.000 0.948 74 T HN 0.303 nan 8.240 nan 0.000 0.496 75 R N 0.403 120.847 120.500 -0.092 0.000 2.641 75 R HA 0.576 4.872 4.340 -0.073 0.000 0.269 75 R C -0.011 176.246 176.300 -0.072 0.000 1.074 75 R CA -0.501 55.561 56.100 -0.062 0.000 1.133 75 R CB -0.502 29.760 30.300 -0.064 0.000 1.029 75 R HN 0.552 nan 8.270 nan 0.000 0.488 76 Y N 0.661 120.883 120.300 -0.129 0.000 2.488 76 Y HA 0.666 5.190 4.550 -0.043 0.000 0.385 76 Y C 0.525 176.357 175.900 -0.113 0.000 1.371 76 Y CA -0.793 57.221 58.100 -0.144 0.000 1.712 76 Y CB 0.943 39.330 38.460 -0.122 0.000 1.715 76 Y HN 0.855 nan 8.280 nan 0.000 0.607 77 R N 0.960 121.017 120.500 -0.739 0.000 2.736 77 R HA 0.189 4.485 4.340 -0.073 0.000 0.250 77 R C -0.806 175.334 176.300 -0.267 0.000 1.098 77 R CA 0.250 56.042 56.100 -0.513 0.000 0.978 77 R CB 0.265 30.456 30.300 -0.181 0.000 1.263 77 R HN 0.981 nan 8.270 nan 0.000 0.460 78 N N 1.951 120.547 118.700 -0.173 0.000 2.936 78 N HA -0.254 4.442 4.740 -0.073 0.000 0.236 78 N C 0.457 175.896 175.510 -0.118 0.000 0.930 78 N CA 1.507 54.500 53.050 -0.095 0.000 0.966 78 N CB -0.666 37.783 38.487 -0.064 0.000 1.090 78 N HN 0.513 nan 8.380 nan 0.000 0.592 79 I N 0.536 120.981 120.570 -0.208 0.000 3.650 79 I HA 0.007 4.133 4.170 -0.073 0.000 0.261 79 I C 0.985 177.014 176.117 -0.146 0.000 1.154 79 I CA -0.072 61.078 61.300 -0.251 0.000 1.418 79 I CB 0.071 37.793 38.000 -0.465 0.000 1.539 79 I HN 0.140 nan 8.210 nan 0.000 0.449 80 E N 3.351 123.436 120.200 -0.192 0.000 2.390 80 E HA 0.201 4.507 4.350 -0.073 0.000 0.261 80 E C -0.760 175.813 176.600 -0.044 0.000 1.076 80 E CA -0.298 56.038 56.400 -0.107 0.000 0.905 80 E CB 0.796 30.407 29.700 -0.148 0.000 0.984 80 E HN -0.028 nan 8.360 nan 0.000 0.427 81 K N 2.367 122.778 120.400 0.018 0.000 2.316 81 K HA 0.493 4.769 4.320 -0.073 0.000 0.251 81 K C -0.577 176.053 176.600 0.050 0.000 0.934 81 K CA -0.733 55.584 56.287 0.049 0.000 0.802 81 K CB 1.789 34.331 32.500 0.071 0.000 1.171 81 K HN 0.562 nan 8.250 nan 0.000 0.426 82 I N 1.789 122.394 120.570 0.058 0.000 2.418 82 I HA 0.259 4.385 4.170 -0.073 0.000 0.287 82 I C -0.338 175.802 176.117 0.039 0.000 1.008 82 I CA -0.470 60.855 61.300 0.042 0.000 1.104 82 I CB 1.887 39.910 38.000 0.038 0.000 1.264 82 I HN 0.379 nan 8.210 nan 0.000 0.438 83 S N 6.412 122.136 115.700 0.040 0.000 2.599 83 S HA 0.671 5.097 4.470 -0.073 0.000 0.294 83 S C -0.437 174.179 174.600 0.026 0.000 1.094 83 S CA -0.864 57.354 58.200 0.030 0.000 0.931 83 S CB 2.440 65.659 63.200 0.031 0.000 1.093 83 S HN 0.461 nan 8.310 nan 0.000 0.488 84 M N 1.858 121.464 119.600 0.009 0.000 2.444 84 M HA 0.485 4.921 4.480 -0.073 0.000 0.319 84 M C -1.008 175.282 176.300 -0.016 0.000 1.183 84 M CA -0.563 54.737 55.300 0.001 0.000 1.032 84 M CB 0.777 33.373 32.600 -0.008 0.000 1.569 84 M HN 0.379 nan 8.290 nan 0.000 0.468 85 L N 1.192 122.403 121.223 -0.020 0.000 2.289 85 L HA 0.281 4.577 4.340 -0.073 0.000 0.285 85 L C 1.016 177.848 176.870 -0.064 0.000 1.049 85 L CA -0.164 54.650 54.840 -0.043 0.000 0.804 85 L CB 1.132 43.171 42.059 -0.034 0.000 1.195 85 L HN 0.855 nan 8.230 nan 0.000 0.428 86 E N 2.284 122.429 120.200 -0.092 0.000 2.086 86 E HA -0.049 4.257 4.350 -0.073 0.000 0.190 86 E C 0.075 176.604 176.600 -0.120 0.000 0.975 86 E CA 0.769 57.112 56.400 -0.094 0.000 0.813 86 E CB 0.634 30.271 29.700 -0.106 0.000 0.768 86 E HN 0.480 nan 8.360 nan 0.000 0.457 87 K N -0.027 120.284 120.400 -0.148 0.000 2.572 87 K HA 0.384 4.660 4.320 -0.073 0.000 0.263 87 K C -1.913 174.531 176.600 -0.259 0.000 0.932 87 K CA -0.342 55.795 56.287 -0.250 0.000 0.838 87 K CB 1.363 33.669 32.500 -0.322 0.000 1.366 87 K HN 0.019 nan 8.250 nan 0.000 0.425 88 I N 4.232 124.592 120.570 -0.350 0.000 2.377 88 I HA 0.405 4.531 4.170 -0.073 0.000 0.293 88 I C -1.001 174.904 176.117 -0.354 0.000 0.987 88 I CA -0.876 60.315 61.300 -0.183 0.000 1.185 88 I CB 1.093 39.036 38.000 -0.094 0.000 1.341 88 I HN 0.548 nan 8.210 nan 0.000 0.455 89 Y N 6.385 126.778 120.300 0.155 0.000 2.332 89 Y HA 0.507 5.013 4.550 -0.074 0.000 0.326 89 Y C -0.166 175.954 175.900 0.367 0.000 0.978 89 Y CA -0.580 57.658 58.100 0.231 0.000 1.205 89 Y CB 1.212 39.823 38.460 0.252 0.000 1.131 89 Y HN 0.318 nan 8.280 nan 0.000 0.462 90 I N 3.333 124.123 120.570 0.367 0.000 2.396 90 I HA 0.148 4.274 4.170 -0.073 0.000 0.292 90 I C 0.518 176.722 176.117 0.145 0.000 0.999 90 I CA -0.837 60.596 61.300 0.223 0.000 1.310 90 I CB 0.684 38.767 38.000 0.137 0.000 1.404 90 I HN 0.598 nan 8.210 nan 0.000 0.496 91 H N 8.594 127.439 119.070 -0.376 0.000 3.125 91 H HA -0.001 4.510 4.556 -0.074 0.000 0.310 91 H C -1.624 173.610 175.328 -0.156 0.000 0.980 91 H CA -0.917 54.678 56.048 -0.755 0.000 1.422 91 H CB 1.156 30.399 29.762 -0.864 0.000 1.432 91 H HN 0.366 nan 8.280 nan 0.000 0.577 92 P HA -0.078 nan 4.420 nan 0.000 0.226 92 P C 0.295 177.720 177.300 0.210 0.000 1.153 92 P CA 1.137 64.299 63.100 0.104 0.000 0.777 92 P CB 0.268 32.013 31.700 0.074 0.000 0.794 93 R N -1.515 119.244 120.500 0.431 0.000 2.586 93 R HA 0.148 4.444 4.340 -0.073 0.000 0.336 93 R C 0.134 176.498 176.300 0.107 0.000 1.060 93 R CA -0.750 55.465 56.100 0.191 0.000 1.079 93 R CB -0.488 29.883 30.300 0.119 0.000 1.317 93 R HN 0.066 nan 8.270 nan 0.000 0.568 94 Y N 2.563 122.899 120.300 0.060 0.000 2.805 94 Y HA -0.092 4.415 4.550 -0.072 0.000 0.331 94 Y C 0.073 175.973 175.900 -0.001 0.000 1.241 94 Y CA -0.412 57.693 58.100 0.007 0.000 1.546 94 Y CB 0.094 38.622 38.460 0.113 0.000 1.248 94 Y HN -0.011 nan 8.280 nan 0.000 0.559 95 N N 8.663 127.167 118.700 -0.326 0.000 2.949 95 N HA 0.027 4.723 4.740 -0.073 0.000 0.243 95 N C -0.274 174.849 175.510 -0.644 0.000 1.113 95 N CA -0.580 52.163 53.050 -0.512 0.000 0.980 95 N CB -0.215 38.089 38.487 -0.305 0.000 1.256 95 N HN 0.799 nan 8.380 nan 0.000 0.508 96 W N 3.432 124.212 121.300 -0.866 0.000 2.264 96 W HA 0.158 4.775 4.660 -0.073 0.000 0.445 96 W C 0.870 177.203 176.519 -0.310 0.000 0.720 96 W CA -0.588 56.406 57.345 -0.586 0.000 2.352 96 W CB -0.838 28.308 29.460 -0.524 0.000 0.851 96 W HN 0.518 nan 8.180 nan 0.000 0.582 97 E N 3.015 123.016 120.200 -0.332 0.000 2.240 97 E HA -0.362 3.944 4.350 -0.073 0.000 0.236 97 E C 1.089 177.511 176.600 -0.295 0.000 1.085 97 E CA 3.061 59.300 56.400 -0.269 0.000 0.979 97 E CB -0.128 29.420 29.700 -0.254 0.000 0.845 97 E HN 0.471 nan 8.360 nan 0.000 0.483 98 N N -1.195 117.323 118.700 -0.303 0.000 2.167 98 N HA 0.044 4.740 4.740 -0.073 0.000 0.234 98 N C -0.014 175.275 175.510 -0.368 0.000 1.312 98 N CA 0.016 52.823 53.050 -0.406 0.000 0.861 98 N CB 0.639 38.924 38.487 -0.336 0.000 1.217 98 N HN 0.186 nan 8.380 nan 0.000 0.504 99 L N 0.500 121.601 121.223 -0.203 0.000 4.089 99 L HA -0.199 4.097 4.340 -0.073 0.000 0.408 99 L C -0.545 176.397 176.870 0.121 0.000 1.184 99 L CA 0.237 55.095 54.840 0.030 0.000 0.947 99 L CB -2.319 39.758 42.059 0.029 0.000 2.066 99 L HN 0.401 nan 8.230 nan 0.000 0.851 100 D N 1.118 121.523 120.400 0.008 0.000 2.455 100 D HA 0.268 4.864 4.640 -0.073 0.000 0.241 100 D C 0.931 177.262 176.300 0.051 0.000 1.138 100 D CA 0.526 54.541 54.000 0.025 0.000 0.877 100 D CB 0.339 41.107 40.800 -0.054 0.000 1.187 100 D HN 0.272 nan 8.370 nan 0.000 0.451 101 R N 1.553 122.055 120.500 0.002 0.000 3.322 101 R HA -0.197 4.099 4.340 -0.073 0.000 0.266 101 R C -0.814 175.498 176.300 0.020 0.000 1.072 101 R CA 0.450 56.471 56.100 -0.131 0.000 0.715 101 R CB -1.777 28.221 30.300 -0.502 0.000 1.199 101 R HN 0.441 nan 8.270 nan 0.000 0.421 102 D N 1.490 121.966 120.400 0.128 0.000 2.508 102 D HA 0.333 4.929 4.640 -0.073 0.000 0.224 102 D C -0.226 176.083 176.300 0.014 0.000 1.171 102 D CA 0.145 54.219 54.000 0.123 0.000 1.006 102 D CB 0.148 41.119 40.800 0.284 0.000 1.073 102 D HN 0.397 nan 8.370 nan 0.000 0.513 103 I N 1.231 121.742 120.570 -0.099 0.000 2.752 103 I HA 0.667 4.793 4.170 -0.073 0.000 0.295 103 I C -1.733 174.380 176.117 -0.006 0.000 1.219 103 I CA -0.551 60.751 61.300 0.003 0.000 1.030 103 I CB 1.695 39.739 38.000 0.074 0.000 1.259 103 I HN 0.296 nan 8.210 nan 0.000 0.423 104 A N 6.993 129.912 122.820 0.164 0.000 2.594 104 A HA 0.874 5.150 4.320 -0.073 0.000 0.291 104 A C -2.084 175.769 177.584 0.449 0.000 1.105 104 A CA -0.597 51.630 52.037 0.316 0.000 0.694 104 A CB 1.838 20.925 19.000 0.146 0.000 1.291 104 A HN 0.636 nan 8.150 nan 0.000 0.410 105 L N 0.561 122.118 121.223 0.556 0.000 2.354 105 L HA 0.677 4.973 4.340 -0.073 0.000 0.269 105 L C -0.646 176.535 176.870 0.518 0.000 1.005 105 L CA -0.321 54.829 54.840 0.517 0.000 0.819 105 L CB 2.139 44.477 42.059 0.464 0.000 1.311 105 L HN 0.741 nan 8.230 nan 0.000 0.423 106 M N 3.122 122.978 119.600 0.427 0.000 2.142 106 M HA 0.377 4.813 4.480 -0.073 0.000 0.299 106 M C -0.760 175.558 176.300 0.029 0.000 0.960 106 M CA -0.464 54.968 55.300 0.221 0.000 0.920 106 M CB 2.152 34.833 32.600 0.134 0.000 1.541 106 M HN 0.349 nan 8.290 nan 0.000 0.429 107 K N 4.186 124.450 120.400 -0.227 0.000 2.276 107 K HA 0.511 4.787 4.320 -0.073 0.000 0.285 107 K C -0.928 175.449 176.600 -0.372 0.000 1.062 107 K CA -0.405 55.426 56.287 -0.760 0.000 0.918 107 K CB 0.817 32.819 32.500 -0.829 0.000 1.055 107 K HN 0.716 nan 8.250 nan 0.000 0.477 108 L N 4.753 125.783 121.223 -0.323 0.000 2.439 108 L HA 0.081 4.377 4.340 -0.073 0.000 0.269 108 L C 1.546 178.329 176.870 -0.144 0.000 1.179 108 L CA -0.075 54.671 54.840 -0.157 0.000 0.828 108 L CB 0.641 42.648 42.059 -0.087 0.000 1.106 108 L HN 0.756 nan 8.230 nan 0.000 0.467 109 K N 1.281 121.628 120.400 -0.088 0.000 2.097 109 K HA -0.075 4.201 4.320 -0.073 0.000 0.206 109 K C 0.083 176.648 176.600 -0.059 0.000 1.049 109 K CA 1.469 57.714 56.287 -0.069 0.000 0.933 109 K CB 0.166 32.640 32.500 -0.044 0.000 0.717 109 K HN 0.493 nan 8.250 nan 0.000 0.442 110 K N 0.154 120.525 120.400 -0.048 0.000 2.395 110 K HA 0.323 4.599 4.320 -0.073 0.000 0.247 110 K C -2.778 173.799 176.600 -0.037 0.000 0.973 110 K CA -2.288 53.976 56.287 -0.038 0.000 0.828 110 K CB 1.827 34.313 32.500 -0.023 0.000 1.272 110 K HN -0.216 nan 8.250 nan 0.000 0.439 111 P HA 0.028 nan 4.420 nan 0.000 0.271 111 P C -0.566 176.716 177.300 -0.030 0.000 1.216 111 P CA -0.405 62.669 63.100 -0.043 0.000 0.771 111 P CB 0.747 32.404 31.700 -0.071 0.000 0.864 112 V N 2.611 122.528 119.914 0.005 0.000 2.785 112 V HA 0.565 4.641 4.120 -0.073 0.000 0.300 112 V C 0.047 176.140 176.094 -0.003 0.000 1.062 112 V CA -0.655 61.675 62.300 0.049 0.000 1.029 112 V CB 1.106 33.012 31.823 0.138 0.000 1.024 112 V HN 0.738 nan 8.190 nan 0.000 0.477 113 A N 5.559 128.397 122.820 0.031 0.000 2.331 113 A HA 0.676 4.952 4.320 -0.073 0.000 0.283 113 A C -0.526 177.174 177.584 0.193 0.000 1.142 113 A CA -0.383 51.652 52.037 -0.003 0.000 0.812 113 A CB 0.108 19.116 19.000 0.014 0.000 1.074 113 A HN 0.641 nan 8.150 nan 0.000 0.497 114 F N 1.339 121.316 119.950 0.044 0.000 2.380 114 F HA 0.557 5.039 4.527 -0.076 0.000 0.325 114 F C 1.281 177.120 175.800 0.066 0.000 1.136 114 F CA -0.265 57.772 58.000 0.062 0.000 1.171 114 F CB 1.151 40.183 39.000 0.053 0.000 1.230 114 F HN 0.791 nan 8.300 nan 0.000 0.554 115 S N -0.412 115.448 115.700 0.267 0.000 2.873 115 S HA 0.331 4.757 4.470 -0.073 0.000 0.303 115 S C 0.019 174.595 174.600 -0.040 0.000 1.222 115 S CA -0.693 57.572 58.200 0.109 0.000 0.923 115 S CB 1.190 64.471 63.200 0.135 0.000 1.286 115 S HN 0.316 nan 8.310 nan 0.000 0.571 116 D N -0.106 120.116 120.400 -0.296 0.000 2.312 116 D HA 0.126 4.722 4.640 -0.073 0.000 0.211 116 D C 0.597 176.499 176.300 -0.664 0.000 0.964 116 D CA 1.272 54.921 54.000 -0.585 0.000 0.877 116 D CB -0.228 39.988 40.800 -0.973 0.000 0.924 116 D HN 0.570 nan 8.370 nan 0.000 0.515 117 Y N -0.738 119.540 120.300 -0.037 0.000 2.445 117 Y HA 0.377 4.905 4.550 -0.037 0.000 0.247 117 Y C 0.647 176.517 175.900 -0.049 0.000 1.129 117 Y CA -0.281 57.779 58.100 -0.068 0.000 1.251 117 Y CB 0.905 39.335 38.460 -0.049 0.000 1.176 117 Y HN -0.205 nan 8.280 nan 0.000 0.522 118 I N 0.423 121.059 120.570 0.109 0.000 2.447 118 I HA 0.395 4.521 4.170 -0.073 0.000 0.287 118 I C -1.259 174.885 176.117 0.045 0.000 1.023 118 I CA -0.547 60.817 61.300 0.108 0.000 1.083 118 I CB 1.786 39.904 38.000 0.196 0.000 1.245 118 I HN 0.071 nan 8.210 nan 0.000 0.434 119 H N 6.975 125.930 119.070 -0.192 0.000 3.140 119 H HA 0.333 4.844 4.556 -0.075 0.000 0.336 119 H C -2.972 172.271 175.328 -0.141 0.000 1.142 119 H CA -0.788 55.023 56.048 -0.394 0.000 1.308 119 H CB 2.913 32.544 29.762 -0.218 0.000 1.970 119 H HN 0.222 nan 8.280 nan 0.000 0.521 120 P HA 0.154 nan 4.420 nan 0.000 0.278 120 P C -0.701 176.646 177.300 0.079 0.000 1.238 120 P CA -0.363 62.672 63.100 -0.108 0.000 0.794 120 P CB 1.941 33.499 31.700 -0.238 0.000 0.955 121 V N 3.390 123.261 119.914 -0.072 0.000 2.863 121 V HA 0.275 4.351 4.120 -0.073 0.000 0.307 121 V C -0.105 175.791 176.094 -0.330 0.000 1.061 121 V CA -0.403 61.541 62.300 -0.593 0.000 1.024 121 V CB 1.150 32.255 31.823 -1.197 0.000 1.049 121 V HN 0.691 nan 8.190 nan 0.000 0.471 122 C N 5.459 124.517 119.300 -0.405 0.000 2.459 122 C HA 0.519 4.935 4.460 -0.073 0.000 0.374 122 C C 0.129 175.079 174.990 -0.066 0.000 1.241 122 C CA -0.850 57.995 59.018 -0.289 0.000 2.352 122 C CB 0.096 27.433 27.740 -0.673 0.000 2.490 122 C HN 0.736 nan 8.230 nan 0.000 0.583 123 L N 4.253 125.538 121.223 0.103 0.000 2.309 123 L HA 0.426 4.722 4.340 -0.073 0.000 0.282 123 L C -1.888 175.202 176.870 0.367 0.000 1.036 123 L CA -1.401 53.572 54.840 0.222 0.000 0.806 123 L CB 1.272 43.425 42.059 0.156 0.000 1.220 123 L HN 0.464 nan 8.230 nan 0.000 0.429 124 P HA 0.100 nan 4.420 nan 0.000 0.272 124 P C -1.498 175.895 177.300 0.155 0.000 1.223 124 P CA -0.366 62.817 63.100 0.138 0.000 0.784 124 P CB 0.991 32.721 31.700 0.049 0.000 0.923 125 D N 0.073 120.443 120.400 -0.050 0.000 2.487 125 D HA 0.248 4.844 4.640 -0.073 0.000 0.262 125 D C 1.446 177.401 176.300 -0.575 0.000 1.130 125 D CA -0.900 53.070 54.000 -0.050 0.000 1.038 125 D CB 0.682 41.471 40.800 -0.017 0.000 1.142 125 D HN 0.229 nan 8.370 nan 0.000 0.575 126 R N -0.532 119.554 120.500 -0.690 0.000 2.096 126 R HA -0.215 4.081 4.340 -0.073 0.000 0.240 126 R C 1.722 177.658 176.300 -0.607 0.000 1.139 126 R CA 1.467 56.936 56.100 -1.051 0.000 0.952 126 R CB -0.140 29.952 30.300 -0.346 0.000 0.854 126 R HN 0.561 nan 8.270 nan 0.000 0.436 127 E N 0.427 120.410 120.200 -0.362 0.000 2.072 127 E HA -0.080 4.226 4.350 -0.073 0.000 0.191 127 E C -0.135 176.284 176.600 -0.303 0.000 0.985 127 E CA 1.045 57.286 56.400 -0.265 0.000 0.801 127 E CB -0.218 29.373 29.700 -0.181 0.000 0.750 127 E HN 0.299 nan 8.360 nan 0.000 0.452 128 T N 2.261 116.591 114.554 -0.374 0.000 2.758 128 T HA 0.106 4.412 4.350 -0.073 0.000 0.281 128 T C 1.176 175.656 174.700 -0.368 0.000 0.963 128 T CA 0.447 62.285 62.100 -0.436 0.000 1.201 128 T CB 0.298 68.763 68.868 -0.671 0.000 0.906 128 T HN 0.281 nan 8.240 nan 0.000 0.528 129 L N 0.984 122.112 121.223 -0.157 0.000 2.614 129 L HA -0.150 4.146 4.340 -0.073 0.000 0.457 129 L C 0.684 177.429 176.870 -0.209 0.000 0.720 129 L CA 0.494 55.304 54.840 -0.050 0.000 2.903 129 L CB -1.014 41.018 42.059 -0.044 0.000 0.873 129 L HN 0.542 nan 8.230 nan 0.000 0.686 130 L N 2.601 123.628 121.223 -0.327 0.000 2.480 130 L HA 0.189 4.485 4.340 -0.073 0.000 0.243 130 L C 0.340 176.946 176.870 -0.440 0.000 1.315 130 L CA 0.549 55.132 54.840 -0.429 0.000 1.231 130 L CB -0.012 41.768 42.059 -0.465 0.000 1.444 130 L HN 0.220 nan 8.230 nan 0.000 0.409 131 Q N 1.082 120.550 119.800 -0.552 0.000 2.375 131 Q HA 0.571 4.867 4.340 -0.073 0.000 0.271 131 Q C -0.246 175.526 176.000 -0.380 0.000 1.074 131 Q CA -0.870 54.583 55.803 -0.583 0.000 0.808 131 Q CB 2.771 30.890 28.738 -1.033 0.000 1.327 131 Q HN 0.469 nan 8.270 nan 0.000 0.441 132 A N 0.870 123.548 122.820 -0.235 0.000 2.567 132 A HA 0.386 4.662 4.320 -0.073 0.000 0.240 132 A C 1.216 178.793 177.584 -0.012 0.000 1.053 132 A CA 1.309 53.277 52.037 -0.115 0.000 0.755 132 A CB -0.685 18.257 19.000 -0.097 0.000 0.978 132 A HN 1.070 nan 8.150 nan 0.000 0.507 133 G N 1.055 109.883 108.800 0.047 0.000 2.308 133 G HA2 -0.225 3.691 3.960 -0.073 0.000 0.221 133 G HA3 -0.225 3.691 3.960 -0.073 0.000 0.221 133 G C 0.121 175.148 174.900 0.211 0.000 1.032 133 G CA 0.217 45.393 45.100 0.126 0.000 0.623 133 G HN 0.797 nan 8.290 nan 0.000 0.506 134 Y N 2.450 122.717 120.300 -0.054 0.000 2.526 134 Y HA 0.506 5.012 4.550 -0.074 0.000 0.330 134 Y C 1.196 177.077 175.900 -0.031 0.000 1.156 134 Y CA -0.194 57.874 58.100 -0.053 0.000 1.419 134 Y CB 0.562 38.975 38.460 -0.078 0.000 1.250 134 Y HN 0.164 nan 8.280 nan 0.000 0.540 135 K N 1.922 122.360 120.400 0.063 0.000 2.130 135 K HA 0.643 4.919 4.320 -0.073 0.000 0.268 135 K C 0.359 176.944 176.600 -0.025 0.000 0.983 135 K CA -0.566 55.734 56.287 0.022 0.000 0.893 135 K CB 1.415 33.903 32.500 -0.021 0.000 1.066 135 K HN 0.848 nan 8.250 nan 0.000 0.450 136 G N 1.029 109.740 108.800 -0.147 0.000 2.735 136 G HA2 0.526 4.442 3.960 -0.073 0.000 0.301 136 G HA3 0.526 4.442 3.960 -0.073 0.000 0.301 136 G C -1.318 173.171 174.900 -0.685 0.000 1.279 136 G CA -0.630 44.054 45.100 -0.693 0.000 1.019 136 G HN 0.516 nan 8.290 nan 0.000 0.497 137 R N -0.372 119.710 120.500 -0.698 0.000 2.513 137 R HA 0.586 4.882 4.340 -0.073 0.000 0.301 137 R C -1.576 174.530 176.300 -0.324 0.000 0.968 137 R CA -0.427 55.478 56.100 -0.326 0.000 0.872 137 R CB 2.009 32.280 30.300 -0.048 0.000 1.177 137 R HN 0.322 nan 8.270 nan 0.000 0.444 138 V N 3.477 123.293 119.914 -0.164 0.000 2.513 138 V HA 0.531 4.607 4.120 -0.073 0.000 0.299 138 V C -0.170 175.921 176.094 -0.006 0.000 1.035 138 V CA -0.593 61.706 62.300 -0.001 0.000 0.889 138 V CB 1.821 33.734 31.823 0.151 0.000 0.988 138 V HN 0.990 nan 8.190 nan 0.000 0.440 139 T N 0.665 115.215 114.554 -0.006 0.000 2.906 139 T HA 0.959 5.265 4.350 -0.073 0.000 0.295 139 T C -0.196 174.422 174.700 -0.137 0.000 1.061 139 T CA -0.334 61.700 62.100 -0.109 0.000 1.000 139 T CB 2.159 70.925 68.868 -0.170 0.000 1.103 139 T HN 1.405 nan 8.240 nan 0.000 0.486 140 G N -0.211 108.421 108.800 -0.280 0.000 2.328 140 G HA2 0.400 4.316 3.960 -0.073 0.000 0.295 140 G HA3 0.400 4.316 3.960 -0.073 0.000 0.295 140 G C -1.309 173.394 174.900 -0.327 0.000 1.413 140 G CA -0.845 44.092 45.100 -0.271 0.000 0.817 140 G HN 0.661 nan 8.290 nan 0.000 0.546 141 W N 1.192 122.517 121.300 0.041 0.000 3.102 141 W HA 0.384 5.002 4.660 -0.071 0.000 0.401 141 W C 1.091 177.633 176.519 0.038 0.000 1.070 141 W CA -0.146 57.213 57.345 0.025 0.000 1.921 141 W CB 0.802 30.277 29.460 0.024 0.000 1.118 141 W HN 0.813 nan 8.180 nan 0.000 0.647 142 G N 1.395 110.313 108.800 0.195 0.000 2.653 142 G HA2 -0.005 3.911 3.960 -0.073 0.000 0.265 142 G HA3 -0.005 3.911 3.960 -0.073 0.000 0.265 142 G C 0.330 175.299 174.900 0.115 0.000 1.237 142 G CA -0.457 44.733 45.100 0.150 0.000 0.946 142 G HN -0.094 nan 8.290 nan 0.000 0.522 143 N N -0.708 118.049 118.700 0.096 0.000 2.395 143 N HA -0.004 4.692 4.740 -0.073 0.000 0.246 143 N C 1.397 176.946 175.510 0.064 0.000 1.246 143 N CA -0.109 52.986 53.050 0.075 0.000 0.879 143 N CB 1.091 39.618 38.487 0.066 0.000 1.098 143 N HN 0.328 nan 8.380 nan 0.000 0.444 144 L N 0.275 121.531 121.223 0.055 0.000 2.446 144 L HA 0.062 4.359 4.340 -0.073 0.000 0.219 144 L C 0.493 177.388 176.870 0.042 0.000 1.116 144 L CA 0.789 55.657 54.840 0.045 0.000 0.844 144 L CB -0.163 41.920 42.059 0.039 0.000 0.970 144 L HN 0.524 nan 8.230 nan 0.000 0.457 145 K N -1.595 118.830 120.400 0.042 0.000 2.556 145 K HA 0.240 4.516 4.320 -0.073 0.000 0.274 145 K C -0.046 176.578 176.600 0.040 0.000 0.966 145 K CA -0.754 55.556 56.287 0.038 0.000 0.865 145 K CB 1.940 34.458 32.500 0.031 0.000 1.444 145 K HN -0.283 nan 8.250 nan 0.000 0.433 146 E N 0.867 121.089 120.200 0.037 0.000 2.033 146 E HA -0.200 4.106 4.350 -0.073 0.000 0.199 146 E C 0.914 177.535 176.600 0.035 0.000 1.011 146 E CA 2.368 58.791 56.400 0.038 0.000 0.815 146 E CB -0.182 29.538 29.700 0.034 0.000 0.755 146 E HN 0.793 nan 8.360 nan 0.000 0.451 150 G N -0.389 108.430 108.800 0.031 0.000 2.887 150 G HA2 0.330 4.246 3.960 -0.073 0.000 0.189 150 G HA3 0.330 4.246 3.960 -0.073 0.000 0.189 150 G C 0.979 175.906 174.900 0.046 0.000 1.467 150 G CA 2.460 47.581 45.100 0.036 0.000 0.818 150 G HN 1.802 nan 8.290 nan 0.000 0.641 151 Q N 0.994 120.824 119.800 0.050 0.000 2.235 151 Q HA 0.683 4.979 4.340 -0.073 0.000 0.256 151 Q C -2.348 173.691 176.000 0.065 0.000 0.951 151 Q CA -1.829 54.014 55.803 0.067 0.000 0.890 151 Q CB 0.995 29.774 28.738 0.069 0.000 1.279 151 Q HN 0.551 nan 8.270 nan 0.000 0.444 152 P HA 0.211 nan 4.420 nan 0.000 0.276 152 P C 0.379 177.722 177.300 0.073 0.000 1.261 152 P CA 0.003 63.145 63.100 0.070 0.000 0.800 152 P CB 1.537 33.282 31.700 0.076 0.000 1.066 153 S N 0.026 115.751 115.700 0.042 0.000 2.425 153 S HA 0.070 4.496 4.470 -0.073 0.000 0.225 153 S C 0.808 175.417 174.600 0.015 0.000 1.024 153 S CA 0.686 58.901 58.200 0.026 0.000 0.951 153 S CB -0.470 62.736 63.200 0.010 0.000 0.796 153 S HN 0.440 nan 8.310 nan 0.000 0.498 154 V N -0.712 119.190 119.914 -0.019 0.000 3.102 154 V HA 0.678 4.754 4.120 -0.073 0.000 0.312 154 V C -0.321 175.710 176.094 -0.106 0.000 1.135 154 V CA -1.509 60.700 62.300 -0.150 0.000 1.022 154 V CB 1.093 32.591 31.823 -0.541 0.000 1.056 154 V HN 0.224 nan 8.190 nan 0.000 0.436 155 L N 2.750 123.843 121.223 -0.217 0.000 2.615 155 L HA 0.195 4.491 4.340 -0.073 0.000 0.284 155 L C 0.253 176.927 176.870 -0.327 0.000 1.237 155 L CA 1.302 55.801 54.840 -0.568 0.000 0.905 155 L CB -0.206 41.529 42.059 -0.539 0.000 1.149 155 L HN 0.843 nan 8.230 nan 0.000 0.499 156 Q N 3.877 123.487 119.800 -0.317 0.000 2.226 156 Q HA 0.682 4.978 4.340 -0.073 0.000 0.256 156 Q C -1.033 174.874 176.000 -0.155 0.000 0.962 156 Q CA -0.640 55.066 55.803 -0.161 0.000 0.887 156 Q CB 2.241 30.924 28.738 -0.092 0.000 1.282 156 Q HN 0.532 nan 8.270 nan 0.000 0.449 157 V N 0.620 120.481 119.914 -0.088 0.000 2.925 157 V HA 0.718 4.794 4.120 -0.073 0.000 0.311 157 V C -0.937 175.144 176.094 -0.021 0.000 1.104 157 V CA -0.814 61.444 62.300 -0.070 0.000 0.954 157 V CB 2.521 34.297 31.823 -0.078 0.000 1.022 157 V HN 0.510 nan 8.190 nan 0.000 0.427 158 V N 3.166 123.075 119.914 -0.009 0.000 2.950 158 V HA 0.560 4.636 4.120 -0.073 0.000 0.295 158 V C -1.651 174.449 176.094 0.010 0.000 1.297 158 V CA -0.535 61.783 62.300 0.029 0.000 0.962 158 V CB 2.627 34.488 31.823 0.063 0.000 1.081 158 V HN 0.947 nan 8.190 nan 0.000 0.432 159 N N 6.189 124.909 118.700 0.034 0.000 2.419 159 N HA 0.722 5.418 4.740 -0.073 0.000 0.277 159 N C -1.114 174.398 175.510 0.003 0.000 1.006 159 N CA -0.142 52.906 53.050 -0.004 0.000 0.923 159 N CB 1.801 40.307 38.487 0.032 0.000 1.140 159 N HN 0.618 nan 8.380 nan 0.000 0.488 160 L N 2.688 123.864 121.223 -0.077 0.000 2.401 160 L HA 0.561 4.857 4.340 -0.073 0.000 0.266 160 L C -2.393 174.415 176.870 -0.104 0.000 0.991 160 L CA -1.943 52.799 54.840 -0.163 0.000 0.818 160 L CB 3.041 45.101 42.059 0.001 0.000 1.321 160 L HN 0.262 nan 8.230 nan 0.000 0.413 161 P HA 0.243 nan 4.420 nan 0.000 0.285 161 P C -0.287 177.004 177.300 -0.015 0.000 1.259 161 P CA -0.259 62.785 63.100 -0.094 0.000 0.794 161 P CB 1.175 32.782 31.700 -0.154 0.000 0.940 162 I N 2.491 123.087 120.570 0.043 0.000 2.815 162 I HA -0.010 4.116 4.170 -0.073 0.000 0.291 162 I C 0.671 176.732 176.117 -0.094 0.000 1.209 162 I CA 0.399 61.678 61.300 -0.034 0.000 1.431 162 I CB 0.389 38.318 38.000 -0.118 0.000 1.351 162 I HN 0.093 nan 8.210 nan 0.000 0.585 163 V N 5.459 125.277 119.914 -0.160 0.000 2.667 163 V HA 0.202 4.278 4.120 -0.073 0.000 0.308 163 V C -0.166 175.806 176.094 -0.203 0.000 1.048 163 V CA -0.917 61.240 62.300 -0.238 0.000 0.928 163 V CB 1.827 33.350 31.823 -0.499 0.000 1.004 163 V HN 0.644 nan 8.190 nan 0.000 0.444 164 E N 1.786 121.888 120.200 -0.165 0.000 2.502 164 E HA -0.013 4.293 4.350 -0.073 0.000 0.261 164 E C 1.086 177.619 176.600 -0.111 0.000 0.974 164 E CA 0.281 56.612 56.400 -0.115 0.000 0.936 164 E CB 0.312 29.963 29.700 -0.081 0.000 0.926 164 E HN 0.527 nan 8.360 nan 0.000 0.459 165 R N 4.165 124.628 120.500 -0.062 0.000 2.120 165 R HA -0.091 4.206 4.340 -0.073 0.000 0.234 165 R C -0.935 175.368 176.300 0.005 0.000 1.123 165 R CA 1.209 57.299 56.100 -0.016 0.000 0.975 165 R CB -0.601 29.707 30.300 0.014 0.000 0.866 165 R HN 0.444 nan 8.270 nan 0.000 0.446 166 P HA -0.072 nan 4.420 nan 0.000 0.217 166 P C 1.155 178.464 177.300 0.014 0.000 1.151 166 P CA 0.903 64.012 63.100 0.015 0.000 0.828 166 P CB 0.100 31.805 31.700 0.008 0.000 0.788 167 V N -0.674 119.221 119.914 -0.032 0.000 2.427 167 V HA -0.249 3.827 4.120 -0.073 0.000 0.248 167 V C 2.497 178.556 176.094 -0.058 0.000 1.051 167 V CA 1.743 64.014 62.300 -0.049 0.000 1.048 167 V CB -1.498 30.253 31.823 -0.121 0.000 0.666 167 V HN 0.194 nan 8.190 nan 0.000 0.456 168 c N -0.308 118.230 118.600 -0.104 0.000 2.432 168 c HA -0.155 4.371 4.570 -0.073 0.000 0.277 168 c C 2.812 177.067 174.090 0.274 0.000 1.249 168 c CA 1.025 57.352 56.329 -0.002 0.000 1.725 168 c CB -0.825 41.656 42.510 -0.049 0.000 2.028 168 c HN 0.483 nan 8.230 nan 0.000 0.477 169 K N 1.094 121.608 120.400 0.190 0.000 2.032 169 K HA -0.128 4.148 4.320 -0.073 0.000 0.209 169 K C 1.371 178.068 176.600 0.162 0.000 1.048 169 K CA 1.637 58.032 56.287 0.179 0.000 0.927 169 K CB -0.375 32.191 32.500 0.111 0.000 0.712 169 K HN 0.393 nan 8.250 nan 0.000 0.441 170 D N -0.873 119.608 120.400 0.135 0.000 2.378 170 D HA -0.044 4.552 4.640 -0.073 0.000 0.227 170 D C 1.151 177.547 176.300 0.161 0.000 1.012 170 D CA 0.739 54.812 54.000 0.122 0.000 0.905 170 D CB 0.085 40.942 40.800 0.096 0.000 0.895 170 D HN 0.251 nan 8.370 nan 0.000 0.532 171 S N -1.749 114.091 115.700 0.233 0.000 2.535 171 S HA 0.098 4.524 4.470 -0.073 0.000 0.214 171 S C 0.858 175.608 174.600 0.249 0.000 0.980 171 S CA -0.193 58.178 58.200 0.286 0.000 0.907 171 S CB 0.647 64.138 63.200 0.485 0.000 0.790 171 S HN 0.063 nan 8.310 nan 0.000 0.510 172 T N 0.000 114.684 114.554 0.217 0.000 2.821 172 T HA 0.480 4.786 4.350 -0.073 0.000 0.306 172 T C -0.231 174.523 174.700 0.090 0.000 1.313 172 T CA -0.788 61.413 62.100 0.167 0.000 1.012 172 T CB 1.566 70.566 68.868 0.220 0.000 1.298 172 T HN 0.118 nan 8.240 nan 0.000 0.502 173 R N 0.916 121.438 120.500 0.037 0.000 2.280 173 R HA 0.297 4.593 4.340 -0.073 0.000 0.195 173 R C 0.631 176.894 176.300 -0.061 0.000 0.935 173 R CA -0.093 56.003 56.100 -0.008 0.000 1.033 173 R CB 0.154 30.442 30.300 -0.020 0.000 0.964 173 R HN 0.455 nan 8.270 nan 0.000 0.489 174 I N 2.108 122.612 120.570 -0.110 0.000 2.634 174 I HA 0.008 4.134 4.170 -0.073 0.000 0.284 174 I C 0.811 176.846 176.117 -0.138 0.000 1.124 174 I CA -0.071 61.086 61.300 -0.238 0.000 1.417 174 I CB 0.362 38.021 38.000 -0.568 0.000 1.396 174 I HN 0.039 nan 8.210 nan 0.000 0.571 175 R N 5.747 126.159 120.500 -0.146 0.000 2.296 175 R HA 0.246 4.542 4.340 -0.073 0.000 0.323 175 R C -0.653 175.628 176.300 -0.033 0.000 1.067 175 R CA -0.620 55.438 56.100 -0.070 0.000 0.946 175 R CB 0.361 30.614 30.300 -0.078 0.000 0.991 175 R HN 0.340 nan 8.270 nan 0.000 0.448 176 I N 4.300 124.901 120.570 0.051 0.000 2.519 176 I HA 0.118 4.244 4.170 -0.073 0.000 0.287 176 I C 1.057 177.243 176.117 0.116 0.000 1.047 176 I CA 0.077 61.465 61.300 0.146 0.000 1.381 176 I CB 1.078 39.212 38.000 0.224 0.000 1.417 176 I HN 0.755 nan 8.210 nan 0.000 0.540 177 T N 0.460 115.097 114.554 0.137 0.000 2.883 177 T HA 0.398 4.704 4.350 -0.073 0.000 0.284 177 T C 0.490 175.263 174.700 0.122 0.000 1.041 177 T CA -0.622 61.531 62.100 0.089 0.000 1.007 177 T CB 1.522 70.421 68.868 0.052 0.000 1.220 177 T HN 0.382 nan 8.240 nan 0.000 0.552 178 D N 0.265 120.715 120.400 0.084 0.000 2.348 178 D HA 0.026 4.622 4.640 -0.073 0.000 0.216 178 D C 1.108 177.470 176.300 0.104 0.000 0.970 178 D CA 0.524 54.579 54.000 0.091 0.000 0.889 178 D CB -0.141 40.677 40.800 0.030 0.000 0.912 178 D HN 0.434 nan 8.370 nan 0.000 0.524 179 N N -0.126 118.630 118.700 0.093 0.000 2.370 179 N HA 0.072 4.768 4.740 -0.073 0.000 0.198 179 N C 0.152 175.805 175.510 0.238 0.000 1.156 179 N CA 0.267 53.383 53.050 0.110 0.000 0.839 179 N CB 0.477 38.981 38.487 0.029 0.000 0.989 179 N HN 0.288 nan 8.380 nan 0.000 0.468 180 M N 0.019 119.786 119.600 0.279 0.000 2.619 180 M HA 0.496 4.932 4.480 -0.073 0.000 0.297 180 M C -1.129 175.354 176.300 0.306 0.000 1.229 180 M CA -1.025 54.436 55.300 0.268 0.000 0.860 180 M CB 2.430 35.228 32.600 0.330 0.000 1.741 180 M HN -0.075 nan 8.290 nan 0.000 0.462 181 F N -0.405 119.587 119.950 0.071 0.000 2.662 181 F HA 0.886 5.369 4.527 -0.074 0.000 0.312 181 F C -0.996 174.637 175.800 -0.277 0.000 1.113 181 F CA -1.513 56.429 58.000 -0.096 0.000 0.951 181 F CB 0.805 39.676 39.000 -0.215 0.000 1.344 181 F HN 0.838 nan 8.300 nan 0.000 0.462 182 c N 1.460 119.889 118.600 -0.286 0.000 2.779 182 c HA 1.032 5.558 4.570 -0.073 0.000 0.314 182 c C -0.633 173.298 174.090 -0.266 0.000 1.231 182 c CA -0.091 55.819 56.329 -0.698 0.000 1.652 182 c CB 0.872 42.483 42.510 -1.499 0.000 2.198 182 c HN 1.621 nan 8.230 nan 0.000 0.483 183 A N 1.343 124.090 122.820 -0.121 0.000 2.520 183 A HA 0.742 5.019 4.320 -0.073 0.000 0.298 183 A C -1.614 176.072 177.584 0.170 0.000 1.051 183 A CA -0.420 51.637 52.037 0.034 0.000 0.690 183 A CB 0.683 19.748 19.000 0.107 0.000 1.281 183 A HN 0.904 nan 8.150 nan 0.000 0.402 184 Y N 1.264 121.685 120.300 0.201 0.000 2.300 184 Y HA 0.284 4.790 4.550 -0.074 0.000 0.328 184 Y C 1.636 177.665 175.900 0.215 0.000 1.270 184 Y CA -0.045 58.163 58.100 0.181 0.000 1.352 184 Y CB 1.192 39.711 38.460 0.098 0.000 1.286 184 Y HN 0.710 nan 8.280 nan 0.000 0.536 185 K N 1.162 121.802 120.400 0.400 0.000 2.486 185 K HA 0.006 4.282 4.320 -0.073 0.000 0.194 185 K C -0.058 176.639 176.600 0.162 0.000 1.033 185 K CA 0.217 56.676 56.287 0.286 0.000 1.004 185 K CB -0.121 32.531 32.500 0.253 0.000 0.798 185 K HN 0.610 nan 8.250 nan 0.000 0.495 186 K N 1.404 121.590 120.400 -0.357 0.000 4.127 186 K HA -0.239 4.037 4.320 -0.073 0.000 0.554 186 K C -0.088 176.328 176.600 -0.308 0.000 2.533 186 K CA 1.120 57.089 56.287 -0.529 0.000 1.971 186 K CB -0.073 31.713 32.500 -1.190 0.000 1.601 186 K HN 0.252 nan 8.250 nan 0.000 0.443 187 R N -0.307 120.148 120.500 -0.074 0.000 2.960 187 R HA 0.771 5.067 4.340 -0.073 0.000 0.249 187 R C -0.183 176.256 176.300 0.232 0.000 1.192 187 R CA -0.596 55.572 56.100 0.113 0.000 1.035 187 R CB 2.147 32.474 30.300 0.046 0.000 1.234 187 R HN 0.867 nan 8.270 nan 0.000 0.493 188 G N 0.870 109.779 108.800 0.182 0.000 2.351 188 G HA2 0.245 4.161 3.960 -0.073 0.000 0.472 188 G HA3 0.245 4.161 3.960 -0.073 0.000 0.472 188 G C -2.007 172.980 174.900 0.145 0.000 1.570 188 G CA -0.674 44.525 45.100 0.164 0.000 0.921 188 G HN 0.559 nan 8.290 nan 0.000 0.674 189 D N -0.596 119.877 120.400 0.122 0.000 2.742 189 D HA 0.704 5.300 4.640 -0.073 0.000 0.262 189 D C 0.232 176.601 176.300 0.115 0.000 1.240 189 D CA 0.637 54.711 54.000 0.123 0.000 0.752 189 D CB 1.535 42.384 40.800 0.082 0.000 1.290 189 D HN 1.236 nan 8.370 nan 0.000 0.420 190 A N 0.309 123.204 122.820 0.125 0.000 2.313 190 A HA 0.681 4.957 4.320 -0.073 0.000 0.261 190 A C -0.040 177.592 177.584 0.081 0.000 1.090 190 A CA -0.174 51.929 52.037 0.110 0.000 0.807 190 A CB 0.655 19.723 19.000 0.113 0.000 1.055 190 A HN 0.635 nan 8.150 nan 0.000 0.492 191 c N -0.394 118.257 118.600 0.085 0.000 3.323 191 c HA 0.589 5.115 4.570 -0.073 0.000 0.324 191 c C -0.251 173.896 174.090 0.095 0.000 1.428 191 c CA -0.443 55.934 56.329 0.081 0.000 1.368 191 c CB 1.437 43.989 42.510 0.071 0.000 1.731 191 c HN 1.096 nan 8.230 nan 0.000 0.455 192 E N 0.714 120.969 120.200 0.091 0.000 3.072 192 E HA 0.331 4.637 4.350 -0.073 0.000 0.241 192 E C 0.930 177.597 176.600 0.111 0.000 0.962 192 E CA 1.937 58.397 56.400 0.099 0.000 0.955 192 E CB -0.538 29.210 29.700 0.080 0.000 0.899 192 E HN 1.484 nan 8.360 nan 0.000 0.547 193 G N 4.486 113.364 108.800 0.129 0.000 2.231 193 G HA2 -0.220 3.696 3.960 -0.073 0.000 0.206 193 G HA3 -0.220 3.696 3.960 -0.073 0.000 0.206 193 G C 0.766 175.768 174.900 0.170 0.000 0.996 193 G CA 0.171 45.358 45.100 0.146 0.000 0.645 193 G HN 0.562 nan 8.290 nan 0.000 0.498 194 D N 1.030 121.522 120.400 0.153 0.000 2.305 194 D HA 0.196 4.792 4.640 -0.073 0.000 0.206 194 D C 1.500 177.895 176.300 0.158 0.000 0.974 194 D CA 0.754 54.843 54.000 0.149 0.000 0.871 194 D CB 0.047 40.922 40.800 0.126 0.000 0.947 194 D HN 0.334 nan 8.370 nan 0.000 0.516 195 S N -0.608 115.192 115.700 0.167 0.000 2.571 195 S HA 0.231 4.657 4.470 -0.073 0.000 0.298 195 S C 1.563 176.229 174.600 0.110 0.000 1.280 195 S CA 0.993 59.301 58.200 0.180 0.000 1.052 195 S CB 0.675 64.021 63.200 0.243 0.000 0.799 195 S HN 0.490 nan 8.310 nan 0.000 0.501 196 G N 2.020 110.882 108.800 0.104 0.000 2.234 196 G HA2 -0.214 3.702 3.960 -0.073 0.000 0.260 196 G HA3 -0.214 3.702 3.960 -0.073 0.000 0.260 196 G C 0.469 175.463 174.900 0.157 0.000 0.987 196 G CA 0.176 45.328 45.100 0.087 0.000 0.625 196 G HN 1.139 nan 8.290 nan 0.000 0.532 197 G N 0.568 109.476 108.800 0.180 0.000 2.621 197 G HA2 0.608 4.524 3.960 -0.073 0.000 0.271 197 G HA3 0.608 4.524 3.960 -0.073 0.000 0.271 197 G C -2.174 172.869 174.900 0.239 0.000 1.236 197 G CA -0.246 44.972 45.100 0.196 0.000 0.958 197 G HN 0.381 nan 8.290 nan 0.000 0.512 198 P HA 0.326 nan 4.420 nan 0.000 0.296 198 P C -1.536 175.935 177.300 0.285 0.000 1.301 198 P CA -0.597 62.659 63.100 0.261 0.000 0.862 198 P CB 1.692 33.534 31.700 0.236 0.000 1.046 199 F N 4.962 124.996 119.950 0.140 0.000 2.347 199 F HA 0.392 4.876 4.527 -0.073 0.000 0.366 199 F C -0.583 175.276 175.800 0.097 0.000 1.107 199 F CA -0.733 57.291 58.000 0.040 0.000 1.058 199 F CB 0.608 39.495 39.000 -0.188 0.000 1.236 199 F HN 0.156 nan 8.300 nan 0.000 0.456 200 V N 4.313 124.206 119.914 -0.035 0.000 2.994 200 V HA 0.723 4.799 4.120 -0.073 0.000 0.318 200 V C -0.583 175.566 176.094 0.092 0.000 1.085 200 V CA -0.963 61.415 62.300 0.130 0.000 0.998 200 V CB 2.048 34.013 31.823 0.236 0.000 1.063 200 V HN 0.797 nan 8.190 nan 0.000 0.447 201 M N 2.127 121.850 119.600 0.206 0.000 2.433 201 M HA 0.518 4.954 4.480 -0.073 0.000 0.290 201 M C -0.977 175.266 176.300 -0.095 0.000 1.173 201 M CA -0.546 54.791 55.300 0.061 0.000 0.905 201 M CB 2.777 35.404 32.600 0.045 0.000 1.692 201 M HN 0.759 nan 8.290 nan 0.000 0.462 202 K N 1.476 121.571 120.400 -0.508 0.000 2.264 202 K HA 0.355 4.631 4.320 -0.073 0.000 0.277 202 K C 0.360 176.736 176.600 -0.373 0.000 1.067 202 K CA -0.119 55.667 56.287 -0.834 0.000 0.900 202 K CB 1.412 33.009 32.500 -1.504 0.000 1.124 202 K HN 0.779 nan 8.250 nan 0.000 0.469 203 S N 3.982 119.589 115.700 -0.155 0.000 2.138 203 S HA -0.211 4.215 4.470 -0.073 0.000 0.186 203 S C 0.952 175.475 174.600 -0.129 0.000 1.409 203 S CA 1.525 59.676 58.200 -0.081 0.000 2.447 203 S CB -0.419 62.814 63.200 0.054 0.000 0.289 203 S HN 1.032 nan 8.310 nan 0.000 0.349 204 N N 0.968 119.666 118.700 -0.002 0.000 2.231 204 N HA -0.371 4.325 4.740 -0.073 0.000 0.232 204 N C -0.334 175.173 175.510 -0.005 0.000 1.357 204 N CA 1.110 54.169 53.050 0.015 0.000 0.795 204 N CB -1.645 36.876 38.487 0.058 0.000 1.266 204 N HN 0.679 nan 8.380 nan 0.000 0.616 205 N N -0.924 117.749 118.700 -0.044 0.000 2.735 205 N HA -0.168 4.528 4.740 -0.073 0.000 0.248 205 N C -0.860 174.576 175.510 -0.124 0.000 1.083 205 N CA 1.235 54.223 53.050 -0.103 0.000 0.703 205 N CB -0.806 37.642 38.487 -0.064 0.000 1.005 205 N HN 0.641 nan 8.380 nan 0.000 0.550 206 R N -0.843 119.588 120.500 -0.115 0.000 2.732 206 R HA 0.402 4.698 4.340 -0.073 0.000 0.278 206 R C -0.400 175.727 176.300 -0.288 0.000 0.976 206 R CA -0.556 55.444 56.100 -0.166 0.000 0.963 206 R CB 0.879 31.035 30.300 -0.241 0.000 1.150 206 R HN 0.043 nan 8.270 nan 0.000 0.478 207 W N 1.754 122.908 121.300 -0.243 0.000 2.338 207 W HA 0.286 4.906 4.660 -0.067 0.000 0.307 207 W C -0.518 175.683 176.519 -0.530 0.000 1.167 207 W CA 0.018 57.203 57.345 -0.267 0.000 1.208 207 W CB 0.534 29.830 29.460 -0.273 0.000 1.228 207 W HN 0.389 nan 8.180 nan 0.000 0.499 208 Y N 1.363 121.653 120.300 -0.017 0.000 2.393 208 Y HA 0.215 4.721 4.550 -0.072 0.000 0.341 208 Y C 0.193 176.082 175.900 -0.018 0.000 0.988 208 Y CA -1.305 56.763 58.100 -0.053 0.000 1.078 208 Y CB 1.831 40.272 38.460 -0.032 0.000 1.203 208 Y HN 0.303 nan 8.280 nan 0.000 0.453 209 Q N 3.569 123.431 119.800 0.104 0.000 2.389 209 Q HA 0.190 4.486 4.340 -0.073 0.000 0.244 209 Q C 0.057 176.201 176.000 0.240 0.000 1.056 209 Q CA -0.381 55.504 55.803 0.136 0.000 0.908 209 Q CB 0.558 29.337 28.738 0.068 0.000 1.273 209 Q HN 0.761 nan 8.270 nan 0.000 0.471 210 M N 1.726 121.506 119.600 0.301 0.000 2.435 210 M HA 0.247 4.683 4.480 -0.073 0.000 0.265 210 M C 0.789 177.315 176.300 0.378 0.000 1.104 210 M CA 0.571 56.030 55.300 0.264 0.000 1.140 210 M CB -0.110 32.587 32.600 0.163 0.000 1.372 210 M HN 0.540 nan 8.290 nan 0.000 0.456 211 G N 0.138 109.223 108.800 0.476 0.000 2.680 211 G HA2 0.732 4.648 3.960 -0.073 0.000 0.290 211 G HA3 0.732 4.648 3.960 -0.073 0.000 0.290 211 G C -1.451 173.667 174.900 0.363 0.000 1.355 211 G CA -0.569 44.777 45.100 0.410 0.000 0.903 211 G HN 0.137 nan 8.290 nan 0.000 0.474 212 I N 0.686 121.445 120.570 0.315 0.000 2.466 212 I HA 0.234 4.360 4.170 -0.073 0.000 0.289 212 I C 0.003 176.300 176.117 0.301 0.000 1.026 212 I CA -1.018 60.463 61.300 0.302 0.000 1.078 212 I CB 2.380 40.516 38.000 0.226 0.000 1.249 212 I HN 0.153 nan 8.210 nan 0.000 0.429 213 V N 5.250 125.358 119.914 0.324 0.000 2.506 213 V HA -0.064 4.012 4.120 -0.073 0.000 0.296 213 V C 0.882 177.028 176.094 0.088 0.000 1.004 213 V CA 0.788 63.154 62.300 0.109 0.000 1.150 213 V CB 0.519 32.445 31.823 0.172 0.000 0.911 213 V HN 0.974 nan 8.190 nan 0.000 0.476 214 S N 5.186 120.845 115.700 -0.067 0.000 2.942 214 S HA 0.351 4.777 4.470 -0.073 0.000 0.220 214 S C 0.001 174.710 174.600 0.182 0.000 0.945 214 S CA -0.001 58.301 58.200 0.171 0.000 0.851 214 S CB 0.519 63.823 63.200 0.174 0.000 0.820 214 S HN 0.879 nan 8.310 nan 0.000 0.624 215 W N -0.066 121.170 121.300 -0.106 0.000 3.025 215 W HA 0.670 5.286 4.660 -0.074 0.000 0.343 215 W C -0.620 175.885 176.519 -0.023 0.000 1.246 215 W CA -0.733 56.549 57.345 -0.105 0.000 1.178 215 W CB 0.428 29.796 29.460 -0.153 0.000 1.463 215 W HN 0.524 nan 8.180 nan 0.000 0.578 216 G N 0.493 109.463 108.800 0.282 0.000 2.601 216 G HA2 0.481 4.397 3.960 -0.073 0.000 0.291 216 G HA3 0.481 4.397 3.960 -0.073 0.000 0.291 216 G C -1.799 173.259 174.900 0.263 0.000 1.456 216 G CA -0.881 44.340 45.100 0.202 0.000 0.804 216 G HN 0.499 nan 8.290 nan 0.000 0.499 220 c N 1.051 119.677 118.600 0.043 0.000 3.206 220 c HA 0.793 5.319 4.570 -0.073 0.000 0.206 220 c C 0.068 174.177 174.090 0.032 0.000 1.836 220 c CA -0.630 55.725 56.329 0.042 0.000 1.382 220 c CB -1.413 41.126 42.510 0.049 0.000 2.405 220 c HN 0.561 nan 8.230 nan 0.000 0.516 221 R N 0.362 120.852 120.500 -0.017 0.000 3.329 221 R HA 0.103 4.399 4.340 -0.073 0.000 0.251 221 R C -2.173 174.086 176.300 -0.069 0.000 1.023 221 R CA -0.532 55.552 56.100 -0.026 0.000 1.009 221 R CB 0.775 31.068 30.300 -0.012 0.000 1.250 221 R HN 0.200 nan 8.270 nan 0.000 0.518 222 D N 0.425 120.795 120.400 -0.049 0.000 2.458 222 D HA 0.267 4.863 4.640 -0.073 0.000 0.243 222 D C 1.405 177.650 176.300 -0.092 0.000 1.146 222 D CA 2.307 56.269 54.000 -0.064 0.000 0.877 222 D CB 0.629 41.415 40.800 -0.023 0.000 1.176 222 D HN 0.744 nan 8.370 nan 0.000 0.461 223 G N 1.682 110.384 108.800 -0.164 0.000 2.179 223 G HA2 -0.242 3.674 3.960 -0.073 0.000 0.260 223 G HA3 -0.242 3.674 3.960 -0.073 0.000 0.260 223 G C 0.337 175.096 174.900 -0.235 0.000 0.977 223 G CA 0.129 45.149 45.100 -0.133 0.000 0.641 223 G HN 0.411 nan 8.290 nan 0.000 0.533 224 K N -0.586 119.582 120.400 -0.387 0.000 2.238 224 K HA 0.820 5.097 4.320 -0.073 0.000 0.239 224 K C -0.754 175.445 176.600 -0.668 0.000 0.987 224 K CA -0.697 55.422 56.287 -0.280 0.000 0.857 224 K CB 1.528 33.991 32.500 -0.062 0.000 1.154 224 K HN 0.219 nan 8.250 nan 0.000 0.439 225 Y N -1.629 118.706 120.300 0.057 0.000 2.588 225 Y HA 0.445 4.950 4.550 -0.074 0.000 0.343 225 Y C 0.685 176.491 175.900 -0.155 0.000 1.065 225 Y CA -1.189 56.860 58.100 -0.085 0.000 1.038 225 Y CB 1.965 40.277 38.460 -0.247 0.000 1.297 225 Y HN 0.676 nan 8.280 nan 0.000 0.467 226 G N 0.953 109.720 108.800 -0.055 0.000 2.415 226 G HA2 0.486 4.403 3.960 -0.073 0.000 0.269 226 G HA3 0.486 4.403 3.960 -0.073 0.000 0.269 226 G C -1.516 172.979 174.900 -0.675 0.000 1.209 226 G CA -0.141 44.797 45.100 -0.271 0.000 0.835 226 G HN 0.309 nan 8.290 nan 0.000 0.534 227 F N 0.511 119.853 119.950 -1.014 0.000 2.443 227 F HA 0.558 5.041 4.527 -0.074 0.000 0.335 227 F C -0.419 174.672 175.800 -1.181 0.000 1.104 227 F CA -0.426 56.909 58.000 -1.108 0.000 1.013 227 F CB 2.067 39.977 39.000 -1.816 0.000 1.136 227 F HN 0.338 nan 8.300 nan 0.000 0.470 228 Y N 0.025 119.917 120.300 -0.679 0.000 2.462 228 Y HA 0.394 4.899 4.550 -0.075 0.000 0.346 228 Y C 0.168 175.786 175.900 -0.470 0.000 0.976 228 Y CA -1.350 56.349 58.100 -0.667 0.000 1.044 228 Y CB 1.734 39.449 38.460 -1.241 0.000 1.230 228 Y HN 0.411 nan 8.280 nan 0.000 0.455 229 T N 2.635 117.189 114.554 0.001 0.000 2.888 229 T HA -0.054 4.252 4.350 -0.073 0.000 0.301 229 T C -0.212 174.631 174.700 0.239 0.000 1.001 229 T CA 0.007 62.188 62.100 0.135 0.000 1.147 229 T CB -0.204 68.766 68.868 0.171 0.000 0.931 229 T HN 0.448 nan 8.240 nan 0.000 0.541 230 H N 4.441 123.641 119.070 0.216 0.000 3.067 230 H HA 0.184 4.696 4.556 -0.073 0.000 0.265 230 H C 0.946 176.423 175.328 0.249 0.000 1.234 230 H CA -0.746 55.509 56.048 0.344 0.000 1.452 230 H CB -0.175 29.767 29.762 0.300 0.000 1.527 230 H HN 0.384 nan 8.280 nan 0.000 0.486 231 V N 5.980 126.189 119.914 0.492 0.000 2.343 231 V HA -0.277 3.799 4.120 -0.073 0.000 0.247 231 V C 2.205 178.515 176.094 0.360 0.000 1.051 231 V CA 1.878 64.399 62.300 0.369 0.000 1.036 231 V CB -0.913 31.102 31.823 0.320 0.000 0.654 231 V HN 0.628 nan 8.190 nan 0.000 0.451 232 F N 1.199 121.377 119.950 0.380 0.000 2.134 232 F HA -0.156 4.326 4.527 -0.074 0.000 0.299 232 F C 2.515 178.383 175.800 0.113 0.000 1.097 232 F CA 1.693 59.835 58.000 0.238 0.000 1.264 232 F CB -0.374 38.772 39.000 0.244 0.000 1.001 232 F HN -0.066 nan 8.300 nan 0.000 0.479 233 R N 0.075 120.417 120.500 -0.263 0.000 2.241 233 R HA -0.036 4.260 4.340 -0.073 0.000 0.224 233 R C 1.322 177.453 176.300 -0.281 0.000 1.101 233 R CA 1.087 56.896 56.100 -0.484 0.000 0.995 233 R CB -0.282 29.715 30.300 -0.505 0.000 0.870 233 R HN 0.374 nan 8.270 nan 0.000 0.463 234 L N -0.271 120.890 121.223 -0.103 0.000 2.857 234 L HA 0.141 4.437 4.340 -0.073 0.000 0.249 234 L C 1.861 178.816 176.870 0.141 0.000 1.172 234 L CA -0.140 54.739 54.840 0.066 0.000 0.980 234 L CB 0.238 42.384 42.059 0.145 0.000 1.299 234 L HN -0.104 nan 8.230 nan 0.000 0.535 235 K N 1.044 121.416 120.400 -0.046 0.000 2.148 235 K HA -0.131 4.145 4.320 -0.073 0.000 0.204 235 K C 1.810 178.402 176.600 -0.014 0.000 1.050 235 K CA 1.101 57.379 56.287 -0.014 0.000 0.942 235 K CB 0.229 32.682 32.500 -0.078 0.000 0.724 235 K HN 0.266 nan 8.250 nan 0.000 0.446 236 K N -0.539 119.837 120.400 -0.040 0.000 2.063 236 K HA -0.206 4.070 4.320 -0.073 0.000 0.208 236 K C 1.879 178.499 176.600 0.034 0.000 1.048 236 K CA 1.683 57.962 56.287 -0.013 0.000 0.928 236 K CB -0.270 32.225 32.500 -0.008 0.000 0.713 236 K HN 0.262 nan 8.250 nan 0.000 0.442 237 W N 1.621 122.899 121.300 -0.037 0.000 2.381 237 W HA -0.114 4.501 4.660 -0.075 0.000 0.301 237 W C 1.560 178.038 176.519 -0.069 0.000 1.205 237 W CA 1.065 58.387 57.345 -0.038 0.000 1.285 237 W CB -0.271 29.204 29.460 0.025 0.000 1.133 237 W HN -0.077 nan 8.180 nan 0.000 0.521 238 I N 0.618 121.124 120.570 -0.107 0.000 2.127 238 I HA -0.386 3.740 4.170 -0.073 0.000 0.241 238 I C 2.694 178.513 176.117 -0.496 0.000 1.075 238 I CA 1.462 62.527 61.300 -0.391 0.000 1.334 238 I CB -0.672 37.289 38.000 -0.065 0.000 1.040 238 I HN 0.047 nan 8.210 nan 0.000 0.405 239 Q N 0.571 120.192 119.800 -0.298 0.000 2.084 239 Q HA -0.251 4.045 4.340 -0.073 0.000 0.202 239 Q C 2.128 177.932 176.000 -0.327 0.000 0.978 239 Q CA 1.543 57.183 55.803 -0.273 0.000 0.844 239 Q CB -0.388 28.260 28.738 -0.150 0.000 0.898 239 Q HN 0.484 nan 8.270 nan 0.000 0.426 240 K N 0.203 120.407 120.400 -0.327 0.000 2.026 240 K HA -0.114 4.162 4.320 -0.073 0.000 0.208 240 K C 2.029 178.377 176.600 -0.419 0.000 1.048 240 K CA 1.300 57.399 56.287 -0.313 0.000 0.929 240 K CB 0.053 32.409 32.500 -0.240 0.000 0.713 240 K HN -0.008 nan 8.250 nan 0.000 0.439 241 V N 1.481 121.027 119.914 -0.613 0.000 2.295 241 V HA -0.245 3.831 4.120 -0.073 0.000 0.246 241 V C 2.318 178.091 176.094 -0.534 0.000 1.049 241 V CA 1.786 63.738 62.300 -0.579 0.000 1.024 241 V CB -0.285 30.950 31.823 -0.981 0.000 0.648 241 V HN 0.333 nan 8.190 nan 0.000 0.447 242 I N -0.209 119.907 120.570 -0.757 0.000 2.252 242 I HA -0.188 3.938 4.170 -0.073 0.000 0.245 242 I C 2.269 178.188 176.117 -0.331 0.000 1.102 242 I CA 1.370 62.200 61.300 -0.785 0.000 1.385 242 I CB -0.392 37.035 38.000 -0.956 0.000 1.064 242 I HN 0.309 nan 8.210 nan 0.000 0.414 243 D N 0.349 120.564 120.400 -0.309 0.000 2.084 243 D HA -0.263 4.333 4.640 -0.073 0.000 0.194 243 D C 2.049 178.221 176.300 -0.214 0.000 0.990 243 D CA 1.351 55.227 54.000 -0.207 0.000 0.826 243 D CB -0.288 40.396 40.800 -0.193 0.000 0.971 243 D HN 0.380 nan 8.370 nan 0.000 0.453 244 Q N -1.220 118.371 119.800 -0.348 0.000 2.119 244 Q HA -0.091 4.205 4.340 -0.073 0.000 0.201 244 Q C 0.077 175.741 176.000 -0.560 0.000 0.972 244 Q CA 0.818 56.293 55.803 -0.546 0.000 0.847 244 Q CB 0.149 28.323 28.738 -0.942 0.000 0.903 244 Q HN 0.101 nan 8.270 nan 0.000 0.433 245 F N 0.000 119.927 119.950 -0.039 0.000 2.286 245 F HA 0.000 4.483 4.527 -0.073 0.000 0.279 245 F CA 0.000 58.062 58.000 0.104 0.000 1.383 245 F CB 0.000 39.060 39.000 0.100 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574