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 2i2e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKYMITSKGD EKSDLLRLNM IAGFGEYDME YDDVEPEIVI SIGGDGTFLS DATA SEQUENCE AFHQYEERLD EIAFIGIHTG XXGFYADWRP AEADKLVKLL AKGEYQKVSY DATA SEQUENCE PLLKTTVKYX XXXXEATYLA LNESTVKSSG GPFVVDVVIN DIHFERFRGD DATA SEQUENCE GLCMSTPSGT TAYNKSLGGA LMHPSIEAMQ LTEMASINNR VYRTIGSPLV DATA SEQUENCE FPKHHVVSLQ PVNDKDFQIS VDHLSILHRD VQEIRYEVSA KKIHFARFRS DATA SEQUENCE FPFWRRVHDS FIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 K N 3.266 123.628 120.400 -0.063 0.000 2.401 2 K HA 0.379 4.701 4.320 0.003 0.000 0.278 2 K C -1.372 175.128 176.600 -0.165 0.000 1.018 2 K CA 0.268 56.477 56.287 -0.129 0.000 0.981 2 K CB 0.544 32.946 32.500 -0.163 0.000 0.933 2 K HN 0.503 nan 8.250 nan 0.000 0.477 3 Y N 0.307 120.364 120.300 -0.404 0.000 2.571 3 Y HA 0.565 5.117 4.550 0.003 0.000 0.341 3 Y C -1.109 174.377 175.900 -0.690 0.000 1.076 3 Y CA -1.614 56.178 58.100 -0.514 0.000 1.029 3 Y CB 1.117 39.218 38.460 -0.598 0.000 1.308 3 Y HN 0.528 nan 8.280 nan 0.000 0.461 4 M N 2.520 121.712 119.600 -0.680 0.000 2.667 4 M HA 0.839 5.321 4.480 0.003 0.000 0.286 4 M C -2.209 173.985 176.300 -0.176 0.000 1.270 4 M CA -0.929 53.849 55.300 -0.871 0.000 0.826 4 M CB 2.467 34.644 32.600 -0.707 0.000 1.743 4 M HN 0.567 nan 8.290 nan 0.000 0.460 5 I N 1.276 121.890 120.570 0.073 0.000 2.548 5 I HA 0.480 4.652 4.170 0.003 0.000 0.287 5 I C -0.624 175.622 176.117 0.216 0.000 1.103 5 I CA -0.669 60.765 61.300 0.224 0.000 1.049 5 I CB 2.495 40.712 38.000 0.361 0.000 1.232 5 I HN 0.977 nan 8.210 nan 0.000 0.429 6 T N 1.479 116.139 114.554 0.178 0.000 2.922 6 T HA 0.625 4.977 4.350 0.003 0.000 0.285 6 T C -0.154 174.642 174.700 0.160 0.000 1.005 6 T CA -0.694 61.506 62.100 0.166 0.000 1.061 6 T CB 1.982 70.946 68.868 0.159 0.000 1.007 6 T HN 0.527 nan 8.240 nan 0.000 0.502 7 S N -0.090 115.691 115.700 0.135 0.000 2.549 7 S HA 0.362 4.833 4.470 0.003 0.000 0.280 7 S C 0.846 175.509 174.600 0.104 0.000 1.109 7 S CA -0.951 57.322 58.200 0.122 0.000 0.905 7 S CB 1.799 65.063 63.200 0.105 0.000 1.081 7 S HN 0.938 nan 8.310 nan 0.000 0.477 8 K N 2.464 122.927 120.400 0.105 0.000 2.281 8 K HA -0.033 4.288 4.320 0.003 0.000 0.203 8 K C 1.194 177.833 176.600 0.065 0.000 1.046 8 K CA 1.613 57.953 56.287 0.088 0.000 0.938 8 K CB -0.783 31.773 32.500 0.093 0.000 0.737 8 K HN 1.356 nan 8.250 nan 0.000 0.458 9 G N 1.907 110.744 108.800 0.063 0.000 2.132 9 G HA2 -0.228 3.734 3.960 0.003 0.000 0.234 9 G HA3 -0.228 3.734 3.960 0.003 0.000 0.234 9 G C -0.400 174.524 174.900 0.040 0.000 0.989 9 G CA 0.437 45.566 45.100 0.049 0.000 0.676 9 G HN 0.653 nan 8.290 nan 0.000 0.522 10 D N -0.526 119.899 120.400 0.041 0.000 2.437 10 D HA 0.453 5.095 4.640 0.003 0.000 0.259 10 D C 1.160 177.478 176.300 0.030 0.000 1.118 10 D CA -0.388 53.632 54.000 0.033 0.000 1.017 10 D CB 0.577 41.397 40.800 0.032 0.000 1.120 10 D HN 0.196 nan 8.370 nan 0.000 0.541 11 E N -0.009 120.205 120.200 0.023 0.000 2.026 11 E HA -0.307 4.044 4.350 0.003 0.000 0.206 11 E C 1.735 178.347 176.600 0.021 0.000 1.028 11 E CA 1.690 58.101 56.400 0.019 0.000 0.845 11 E CB -0.117 29.591 29.700 0.014 0.000 0.772 11 E HN 0.541 nan 8.360 nan 0.000 0.462 12 K N 0.317 120.728 120.400 0.019 0.000 2.071 12 K HA -0.261 4.060 4.320 0.003 0.000 0.217 12 K C 2.266 178.884 176.600 0.030 0.000 1.054 12 K CA 2.292 58.590 56.287 0.019 0.000 0.937 12 K CB -0.113 32.395 32.500 0.013 0.000 0.719 12 K HN -0.019 nan 8.250 nan 0.000 0.454 13 S N 0.605 116.330 115.700 0.041 0.000 2.357 13 S HA -0.101 4.371 4.470 0.003 0.000 0.221 13 S C 1.416 176.053 174.600 0.061 0.000 1.031 13 S CA 1.331 59.567 58.200 0.060 0.000 0.982 13 S CB -0.338 62.906 63.200 0.073 0.000 0.853 13 S HN 0.379 nan 8.310 nan 0.000 0.458 14 D N 1.740 122.171 120.400 0.051 0.000 2.117 14 D HA -0.035 4.607 4.640 0.003 0.000 0.197 14 D C 1.875 178.199 176.300 0.040 0.000 0.987 14 D CA 0.801 54.830 54.000 0.048 0.000 0.829 14 D CB -0.369 40.453 40.800 0.036 0.000 0.961 14 D HN 0.295 nan 8.370 nan 0.000 0.460 15 L N -0.117 121.124 121.223 0.031 0.000 2.093 15 L HA -0.124 4.217 4.340 0.003 0.000 0.208 15 L C 2.363 179.247 176.870 0.023 0.000 1.085 15 L CA 0.322 55.175 54.840 0.022 0.000 0.755 15 L CB -0.317 41.750 42.059 0.014 0.000 0.904 15 L HN 0.070 nan 8.230 nan 0.000 0.435 16 L N 0.312 121.553 121.223 0.029 0.000 2.046 16 L HA -0.215 4.126 4.340 0.003 0.000 0.208 16 L C 2.808 179.704 176.870 0.043 0.000 1.077 16 L CA 1.693 56.549 54.840 0.027 0.000 0.747 16 L CB -0.601 41.479 42.059 0.036 0.000 0.896 16 L HN 0.148 nan 8.230 nan 0.000 0.432 17 R N -0.741 119.803 120.500 0.072 0.000 2.083 17 R HA -0.172 4.169 4.340 0.003 0.000 0.237 17 R C 2.292 178.654 176.300 0.103 0.000 1.137 17 R CA 1.869 58.037 56.100 0.113 0.000 0.951 17 R CB -0.406 29.970 30.300 0.126 0.000 0.851 17 R HN 0.407 nan 8.270 nan 0.000 0.434 18 L N 0.879 122.139 121.223 0.062 0.000 2.083 18 L HA -0.199 4.142 4.340 0.003 0.000 0.209 18 L C 2.096 178.988 176.870 0.038 0.000 1.083 18 L CA 1.154 56.020 54.840 0.043 0.000 0.752 18 L CB -0.587 41.484 42.059 0.020 0.000 0.899 18 L HN 0.286 nan 8.230 nan 0.000 0.433 19 N N -0.226 118.485 118.700 0.018 0.000 2.244 19 N HA -0.109 4.633 4.740 0.003 0.000 0.183 19 N C 1.890 177.374 175.510 -0.043 0.000 1.016 19 N CA 1.253 54.296 53.050 -0.012 0.000 0.866 19 N CB -0.112 38.360 38.487 -0.025 0.000 0.980 19 N HN 0.340 nan 8.380 nan 0.000 0.430 20 M N -0.039 119.538 119.600 -0.037 0.000 2.200 20 M HA -0.013 4.469 4.480 0.003 0.000 0.265 20 M C 1.919 178.203 176.300 -0.027 0.000 1.066 20 M CA 1.012 56.225 55.300 -0.145 0.000 1.127 20 M CB -0.182 32.374 32.600 -0.074 0.000 1.379 20 M HN 0.049 nan 8.290 nan 0.000 0.420 21 I N 0.337 121.037 120.570 0.217 0.000 2.179 21 I HA -0.273 3.899 4.170 0.003 0.000 0.242 21 I C 2.743 179.003 176.117 0.238 0.000 1.088 21 I CA 1.314 62.844 61.300 0.384 0.000 1.357 21 I CB -0.543 37.620 38.000 0.272 0.000 1.051 21 I HN 0.252 nan 8.210 nan 0.000 0.409 22 A N 0.890 123.772 122.820 0.104 0.000 1.908 22 A HA -0.169 4.153 4.320 0.003 0.000 0.218 22 A C 2.434 180.038 177.584 0.033 0.000 1.181 22 A CA 2.018 54.089 52.037 0.057 0.000 0.627 22 A CB -1.495 17.515 19.000 0.017 0.000 0.818 22 A HN 0.479 nan 8.150 nan 0.000 0.445 23 G N -1.471 107.303 108.800 -0.043 0.000 2.422 23 G HA2 -0.196 3.765 3.960 0.003 0.000 0.218 23 G HA3 -0.196 3.765 3.960 0.003 0.000 0.218 23 G C 1.425 176.326 174.900 0.002 0.000 1.146 23 G CA 1.018 46.059 45.100 -0.099 0.000 0.769 23 G HN 0.507 nan 8.290 nan 0.000 0.547 24 F N 1.236 121.231 119.950 0.075 0.000 2.325 24 F HA 0.079 4.607 4.527 0.003 0.000 0.299 24 F C 2.852 178.753 175.800 0.168 0.000 1.090 24 F CA 0.278 58.328 58.000 0.083 0.000 1.392 24 F CB 0.042 38.945 39.000 -0.162 0.000 1.053 24 F HN 0.222 nan 8.300 nan 0.000 0.521 25 G N -0.442 108.538 108.800 0.301 0.000 2.501 25 G HA2 -0.196 3.765 3.960 0.003 0.000 0.220 25 G HA3 -0.196 3.765 3.960 0.003 0.000 0.220 25 G C 1.397 176.359 174.900 0.104 0.000 1.114 25 G CA 0.622 45.836 45.100 0.190 0.000 0.757 25 G HN 0.200 nan 8.290 nan 0.000 0.559 26 E N -0.635 119.593 120.200 0.048 0.000 2.489 26 E HA 0.161 4.513 4.350 0.003 0.000 0.193 26 E C -0.322 176.062 176.600 -0.359 0.000 1.057 26 E CA 0.046 56.346 56.400 -0.167 0.000 0.866 26 E CB 0.130 29.663 29.700 -0.278 0.000 0.916 26 E HN 0.561 nan 8.360 nan 0.000 0.500 27 Y N -0.232 120.117 120.300 0.081 0.000 2.693 27 Y HA 0.533 5.084 4.550 0.003 0.000 0.331 27 Y C 0.354 176.313 175.900 0.098 0.000 1.092 27 Y CA -0.737 57.414 58.100 0.085 0.000 1.131 27 Y CB 1.315 39.841 38.460 0.109 0.000 1.318 27 Y HN -0.182 nan 8.280 nan 0.000 0.510 28 D N 0.844 121.396 120.400 0.253 0.000 2.386 28 D HA 0.583 5.225 4.640 0.003 0.000 0.247 28 D C -0.866 175.513 176.300 0.132 0.000 1.336 28 D CA -0.701 53.401 54.000 0.169 0.000 0.976 28 D CB 1.011 nan 40.800 nan 0.000 1.257 28 D HN 0.643 nan 8.370 nan 0.000 0.570 29 M N 0.696 120.364 119.600 0.113 0.000 4.044 29 M HA -0.070 4.412 4.480 0.003 0.000 0.157 29 M C -0.438 175.976 176.300 0.190 0.000 1.532 29 M CA 0.312 55.694 55.300 0.137 0.000 1.096 29 M CB -0.902 31.805 32.600 0.179 0.000 1.346 29 M HN 0.871 nan 8.290 nan 0.000 0.194 30 E N 2.909 123.220 120.200 0.185 0.000 2.343 30 E HA 0.586 4.938 4.350 0.003 0.000 0.278 30 E C -1.439 175.116 176.600 -0.076 0.000 0.910 30 E CA -1.154 55.325 56.400 0.131 0.000 0.757 30 E CB 1.378 31.109 29.700 0.051 0.000 1.218 30 E HN 0.466 nan 8.360 nan 0.000 0.435 31 Y N 2.423 122.525 120.300 -0.330 0.000 2.436 31 Y HA 0.275 4.827 4.550 0.002 0.000 0.336 31 Y C -0.801 174.856 175.900 -0.406 0.000 1.049 31 Y CA 0.444 58.107 58.100 -0.728 0.000 1.294 31 Y CB 0.881 39.025 38.460 -0.527 0.000 1.179 31 Y HN 0.605 nan 8.280 nan 0.000 0.520 32 D N 5.085 125.083 120.400 -0.670 0.000 2.616 32 D HA 0.078 4.719 4.640 0.003 0.000 0.238 32 D C -0.682 175.342 176.300 -0.461 0.000 1.354 32 D CA -0.486 53.294 54.000 -0.366 0.000 0.970 32 D CB 0.935 41.593 40.800 -0.238 0.000 1.369 32 D HN 0.736 nan 8.370 nan 0.000 0.585 33 D N 2.208 122.447 120.400 -0.268 0.000 2.342 33 D HA 0.007 4.649 4.640 0.003 0.000 0.221 33 D C 1.103 177.445 176.300 0.072 0.000 1.101 33 D CA 0.059 53.988 54.000 -0.119 0.000 0.837 33 D CB 0.442 41.261 40.800 0.032 0.000 0.938 33 D HN 0.156 nan 8.370 nan 0.000 0.508 34 V N 0.306 120.221 119.914 0.001 0.000 2.521 34 V HA 0.105 4.227 4.120 0.003 0.000 0.239 34 V C 0.861 176.972 176.094 0.028 0.000 1.053 34 V CA 0.705 63.031 62.300 0.043 0.000 1.073 34 V CB -0.224 31.601 31.823 0.004 0.000 0.746 34 V HN 0.158 nan 8.190 nan 0.000 0.476 35 E N 1.561 121.724 120.200 -0.063 0.000 3.896 35 E HA 0.275 4.627 4.350 0.003 0.000 0.217 35 E C -2.673 173.811 176.600 -0.194 0.000 1.150 35 E CA -1.717 54.623 56.400 -0.100 0.000 1.338 35 E CB 0.718 30.373 29.700 -0.074 0.000 1.242 35 E HN 0.443 nan 8.360 nan 0.000 0.435 36 P HA 0.026 nan 4.420 nan 0.000 0.272 36 P C 0.109 177.210 177.300 -0.332 0.000 1.240 36 P CA 0.058 62.923 63.100 -0.392 0.000 0.791 36 P CB 1.220 32.561 31.700 -0.598 0.000 0.978 37 E N -0.403 119.627 120.200 -0.282 0.000 2.485 37 E HA 0.184 4.536 4.350 0.003 0.000 0.213 37 E C 0.035 176.477 176.600 -0.264 0.000 0.923 37 E CA 0.135 56.398 56.400 -0.228 0.000 1.054 37 E CB 0.449 30.068 29.700 -0.135 0.000 1.077 37 E HN 0.303 nan 8.360 nan 0.000 0.509 38 I N 1.968 122.360 120.570 -0.297 0.000 2.466 38 I HA 0.296 4.467 4.170 0.003 0.000 0.289 38 I C -0.514 175.373 176.117 -0.384 0.000 1.026 38 I CA -0.856 60.260 61.300 -0.307 0.000 1.078 38 I CB 1.934 39.798 38.000 -0.226 0.000 1.249 38 I HN -0.262 nan 8.210 nan 0.000 0.429 39 V N 7.327 126.960 119.914 -0.467 0.000 2.407 39 V HA 0.477 4.598 4.120 0.003 0.000 0.291 39 V C 0.011 176.035 176.094 -0.118 0.000 1.018 39 V CA -0.457 61.581 62.300 -0.437 0.000 0.842 39 V CB 2.018 33.344 31.823 -0.830 0.000 0.996 39 V HN 0.445 nan 8.190 nan 0.000 0.426 40 I N 3.875 124.450 120.570 0.008 0.000 2.354 40 I HA 0.477 4.649 4.170 0.003 0.000 0.292 40 I C 0.297 176.527 176.117 0.189 0.000 0.989 40 I CA 0.002 61.386 61.300 0.141 0.000 1.188 40 I CB 1.876 39.964 38.000 0.146 0.000 1.342 40 I HN 0.574 nan 8.210 nan 0.000 0.457 41 S N 7.417 123.283 115.700 0.276 0.000 2.449 41 S HA 0.687 5.158 4.470 0.003 0.000 0.310 41 S C -0.703 174.073 174.600 0.293 0.000 1.096 41 S CA -0.549 57.823 58.200 0.286 0.000 1.095 41 S CB 0.603 64.013 63.200 0.350 0.000 1.007 41 S HN 0.470 nan 8.310 nan 0.000 0.474 42 I N 4.914 125.623 120.570 0.232 0.000 2.410 42 I HA 0.644 4.816 4.170 0.003 0.000 0.286 42 I C 0.849 177.081 176.117 0.191 0.000 1.009 42 I CA -0.336 61.087 61.300 0.204 0.000 1.111 42 I CB 1.197 39.291 38.000 0.157 0.000 1.262 42 I HN 0.979 nan 8.210 nan 0.000 0.443 43 G N 4.554 113.479 108.800 0.209 0.000 2.152 43 G HA2 0.209 4.171 3.960 0.003 0.000 0.058 43 G HA3 0.209 4.171 3.960 0.003 0.000 0.058 43 G C -0.411 174.646 174.900 0.260 0.000 0.966 43 G CA 0.007 45.224 45.100 0.195 0.000 1.149 43 G HN 0.810 nan 8.290 nan 0.000 0.402 44 G N -1.280 107.673 108.800 0.254 0.000 3.209 44 G HA2 0.517 4.479 3.960 0.003 0.000 0.236 44 G HA3 0.517 4.479 3.960 0.003 0.000 0.236 44 G C -0.024 175.041 174.900 0.274 0.000 1.329 44 G CA 0.898 46.158 45.100 0.267 0.000 1.015 44 G HN 0.301 nan 8.290 nan 0.000 0.571 45 D N -0.262 120.278 120.400 0.234 0.000 2.183 45 D HA -0.029 4.613 4.640 0.003 0.000 0.203 45 D C 2.523 179.037 176.300 0.356 0.000 0.969 45 D CA 1.369 55.561 54.000 0.321 0.000 0.842 45 D CB -0.457 40.483 40.800 0.233 0.000 0.957 45 D HN 0.401 nan 8.370 nan 0.000 0.484 46 G N 0.367 109.316 108.800 0.248 0.000 2.476 46 G HA2 -0.289 3.673 3.960 0.003 0.000 0.218 46 G HA3 -0.289 3.673 3.960 0.003 0.000 0.218 46 G C 1.695 176.707 174.900 0.187 0.000 1.164 46 G CA 1.653 46.869 45.100 0.193 0.000 0.768 46 G HN 0.239 nan 8.290 nan 0.000 0.560 47 T N 0.527 115.205 114.554 0.207 0.000 2.746 47 T HA -0.101 4.251 4.350 0.003 0.000 0.267 47 T C 1.959 176.807 174.700 0.247 0.000 1.039 47 T CA 1.094 63.312 62.100 0.197 0.000 1.142 47 T CB -0.310 68.680 68.868 0.204 0.000 0.866 47 T HN 0.241 nan 8.240 nan 0.000 0.444 48 F N 1.538 121.608 119.950 0.199 0.000 2.126 48 F HA -0.090 4.438 4.527 0.002 0.000 0.299 48 F C 1.926 177.811 175.800 0.143 0.000 1.096 48 F CA 0.882 59.000 58.000 0.197 0.000 1.255 48 F CB -0.291 38.854 39.000 0.242 0.000 0.997 48 F HN -0.013 nan 8.300 nan 0.000 0.479 49 L N -0.260 121.167 121.223 0.340 0.000 2.042 49 L HA -0.218 4.124 4.340 0.003 0.000 0.210 49 L C 2.590 179.641 176.870 0.301 0.000 1.076 49 L CA 1.762 56.779 54.840 0.295 0.000 0.749 49 L CB -1.748 40.510 42.059 0.331 0.000 0.893 49 L HN 0.135 nan 8.230 nan 0.000 0.432 50 S N -0.390 115.429 115.700 0.197 0.000 2.368 50 S HA -0.147 4.324 4.470 0.003 0.000 0.225 50 S C 2.130 176.804 174.600 0.125 0.000 1.030 50 S CA 1.086 59.375 58.200 0.148 0.000 0.999 50 S CB -0.229 63.017 63.200 0.076 0.000 0.844 50 S HN 0.529 nan 8.310 nan 0.000 0.459 51 A N 1.271 124.144 122.820 0.089 0.000 1.883 51 A HA -0.145 4.176 4.320 0.003 0.000 0.217 51 A C 1.900 179.601 177.584 0.194 0.000 1.186 51 A CA 1.781 53.903 52.037 0.141 0.000 0.624 51 A CB -1.027 18.017 19.000 0.072 0.000 0.822 51 A HN 0.518 nan 8.150 nan 0.000 0.444 52 F N 0.430 120.208 119.950 -0.286 0.000 2.091 52 F HA -0.263 4.264 4.527 0.001 0.000 0.299 52 F C 2.412 178.080 175.800 -0.220 0.000 1.103 52 F CA 2.414 60.114 58.000 -0.501 0.000 1.228 52 F CB -0.442 38.109 39.000 -0.748 0.000 0.984 52 F HN 0.404 nan 8.300 nan 0.000 0.477 53 H N -0.451 118.510 119.070 -0.181 0.000 2.470 53 H HA -0.085 4.475 4.556 0.007 0.000 0.289 53 H C 2.218 177.420 175.328 -0.210 0.000 1.033 53 H CA 1.288 57.192 56.048 -0.240 0.000 1.331 53 H CB -0.361 29.398 29.762 -0.005 0.000 1.414 53 H HN 0.501 nan 8.280 nan 0.000 0.545 54 Q N 0.270 120.021 119.800 -0.082 0.000 2.181 54 Q HA -0.170 4.172 4.340 0.003 0.000 0.205 54 Q C 0.210 175.877 176.000 -0.555 0.000 0.980 54 Q CA 1.405 57.017 55.803 -0.319 0.000 0.862 54 Q CB 0.239 28.761 28.738 -0.360 0.000 0.905 54 Q HN 0.471 nan 8.270 nan 0.000 0.429 55 Y N -0.441 119.800 120.300 -0.099 0.000 2.713 55 Y HA 0.147 4.700 4.550 0.004 0.000 0.269 55 Y C 0.798 176.598 175.900 -0.167 0.000 1.106 55 Y CA -0.350 57.691 58.100 -0.099 0.000 1.174 55 Y CB 0.393 38.815 38.460 -0.064 0.000 1.186 55 Y HN 0.226 nan 8.280 nan 0.000 0.555 56 E N -0.586 119.479 120.200 -0.225 0.000 2.338 56 E HA -0.176 4.176 4.350 0.003 0.000 0.197 56 E C 0.727 177.244 176.600 -0.139 0.000 1.007 56 E CA 1.183 57.372 56.400 -0.351 0.000 0.849 56 E CB 0.051 29.445 29.700 -0.511 0.000 0.774 56 E HN 0.361 nan 8.360 nan 0.000 0.506 57 E N 0.670 120.826 120.200 -0.074 0.000 2.511 57 E HA 0.046 4.397 4.350 0.003 0.000 0.196 57 E C 0.729 177.328 176.600 -0.002 0.000 1.066 57 E CA 0.355 56.735 56.400 -0.033 0.000 0.871 57 E CB 0.248 29.929 29.700 -0.031 0.000 0.863 57 E HN 0.177 nan 8.360 nan 0.000 0.520 58 R N -0.348 120.164 120.500 0.019 0.000 2.642 58 R HA 0.266 4.608 4.340 0.003 0.000 0.435 58 R C 0.969 177.296 176.300 0.046 0.000 1.046 58 R CA -0.086 56.029 56.100 0.026 0.000 1.103 58 R CB 0.383 30.698 30.300 0.024 0.000 1.425 58 R HN 0.111 nan 8.270 nan 0.000 0.586 59 L N 1.431 122.700 121.223 0.076 0.000 2.127 59 L HA -0.245 4.096 4.340 0.003 0.000 0.211 59 L C 1.755 178.768 176.870 0.237 0.000 1.089 59 L CA 1.617 56.556 54.840 0.164 0.000 0.757 59 L CB -0.385 41.748 42.059 0.123 0.000 0.899 59 L HN 0.367 nan 8.230 nan 0.000 0.434 60 D N -0.305 120.193 120.400 0.164 0.000 2.269 60 D HA -0.197 4.444 4.640 0.003 0.000 0.208 60 D C 1.306 177.615 176.300 0.015 0.000 0.963 60 D CA 0.961 55.053 54.000 0.152 0.000 0.864 60 D CB -0.093 40.762 40.800 0.091 0.000 0.936 60 D HN 0.464 nan 8.370 nan 0.000 0.505 61 E N -0.228 119.971 120.200 -0.002 0.000 2.489 61 E HA 0.283 4.635 4.350 0.003 0.000 0.204 61 E C 0.354 176.888 176.600 -0.110 0.000 1.006 61 E CA -0.122 56.239 56.400 -0.065 0.000 0.936 61 E CB 1.083 30.745 29.700 -0.062 0.000 1.002 61 E HN 0.286 nan 8.360 nan 0.000 0.488 62 I N 1.063 121.572 120.570 -0.102 0.000 2.493 62 I HA 0.452 4.624 4.170 0.003 0.000 0.298 62 I C -0.495 175.537 176.117 -0.142 0.000 0.998 62 I CA -1.090 60.063 61.300 -0.244 0.000 1.137 62 I CB 1.805 39.519 38.000 -0.477 0.000 1.310 62 I HN -0.099 nan 8.210 nan 0.000 0.445 63 A N 6.231 128.930 122.820 -0.202 0.000 2.303 63 A HA 0.729 5.051 4.320 0.003 0.000 0.320 63 A C -1.028 176.448 177.584 -0.180 0.000 1.192 63 A CA -0.313 51.683 52.037 -0.069 0.000 0.821 63 A CB 0.365 19.359 19.000 -0.009 0.000 1.188 63 A HN 0.525 nan 8.150 nan 0.000 0.492 64 F N 1.373 121.290 119.950 -0.054 0.000 2.379 64 F HA 0.678 5.207 4.527 0.003 0.000 0.332 64 F C 0.085 176.038 175.800 0.254 0.000 1.096 64 F CA -0.126 57.888 58.000 0.024 0.000 1.105 64 F CB 1.696 40.666 39.000 -0.050 0.000 1.189 64 F HN 0.341 nan 8.300 nan 0.000 0.515 65 I N 1.165 122.044 120.570 0.516 0.000 2.656 65 I HA 0.595 4.767 4.170 0.003 0.000 0.292 65 I C -0.141 176.342 176.117 0.610 0.000 1.144 65 I CA -0.427 61.199 61.300 0.543 0.000 1.038 65 I CB 2.147 40.344 38.000 0.328 0.000 1.244 65 I HN 0.596 nan 8.210 nan 0.000 0.420 66 G N 5.316 114.485 108.800 0.616 0.000 2.448 66 G HA2 0.846 4.807 3.960 0.003 0.000 0.324 66 G HA3 0.846 4.807 3.960 0.003 0.000 0.324 66 G C -1.052 174.114 174.900 0.443 0.000 1.203 66 G CA -0.544 44.885 45.100 0.548 0.000 0.954 66 G HN 0.469 nan 8.290 nan 0.000 0.480 67 I N 0.917 121.707 120.570 0.366 0.000 2.406 67 I HA 0.198 4.370 4.170 0.003 0.000 0.290 67 I C -0.741 175.567 176.117 0.317 0.000 0.999 67 I CA -1.008 60.488 61.300 0.326 0.000 1.124 67 I CB 2.162 40.297 38.000 0.226 0.000 1.289 67 I HN 0.469 nan 8.210 nan 0.000 0.441 68 H N 4.780 123.949 119.070 0.166 0.000 2.820 68 H HA 0.198 4.756 4.556 0.002 0.000 0.278 68 H C 0.944 176.322 175.328 0.084 0.000 1.142 68 H CA -0.649 55.464 56.048 0.110 0.000 1.346 68 H CB 0.809 30.611 29.762 0.066 0.000 1.438 68 H HN 0.701 nan 8.280 nan 0.000 0.473 69 T N 0.216 114.791 114.554 0.035 0.000 3.067 69 T HA 0.209 4.560 4.350 0.003 0.000 0.257 69 T C 1.167 175.754 174.700 -0.188 0.000 1.105 69 T CA 0.254 62.321 62.100 -0.055 0.000 1.104 69 T CB 0.296 69.176 68.868 0.021 0.000 0.925 69 T HN 0.498 nan 8.240 nan 0.000 0.498 74 F N 1.027 120.711 119.950 -0.443 0.000 2.473 74 F HA 0.189 4.718 4.527 0.003 0.000 0.294 74 F C 1.843 177.298 175.800 -0.575 0.000 1.103 74 F CA 0.927 58.602 58.000 -0.543 0.000 1.442 74 F CB 0.368 38.980 39.000 -0.646 0.000 1.097 74 F HN 0.554 nan 8.300 nan 0.000 0.547 75 Y N -0.905 119.283 120.300 -0.186 0.000 2.458 75 Y HA 0.482 5.033 4.550 0.002 0.000 0.254 75 Y C 0.774 176.432 175.900 -0.404 0.000 1.120 75 Y CA -0.416 57.377 58.100 -0.511 0.000 1.282 75 Y CB -0.176 37.665 38.460 -1.031 0.000 1.109 75 Y HN -0.153 nan 8.280 nan 0.000 0.526 76 A N -0.152 122.627 122.820 -0.069 0.000 2.545 76 A HA 0.623 4.944 4.320 0.003 0.000 0.300 76 A C -0.318 177.270 177.584 0.007 0.000 1.252 76 A CA -0.073 52.012 52.037 0.081 0.000 0.753 76 A CB 0.095 19.210 19.000 0.193 0.000 1.144 76 A HN 0.324 nan 8.150 nan 0.000 0.457 77 D N -0.389 120.041 120.400 0.051 0.000 3.328 77 D HA -0.165 4.477 4.640 0.003 0.000 0.215 77 D C -0.407 175.819 176.300 -0.122 0.000 1.170 77 D CA 2.677 56.720 54.000 0.071 0.000 2.173 77 D CB -1.023 39.879 40.800 0.169 0.000 1.262 77 D HN 0.682 nan 8.370 nan 0.000 0.512 78 W N 1.357 122.704 121.300 0.078 0.000 2.785 78 W HA 0.603 5.264 4.660 0.002 0.000 0.333 78 W C 0.128 176.674 176.519 0.045 0.000 1.062 78 W CA -0.787 56.576 57.345 0.030 0.000 1.233 78 W CB 1.199 30.675 29.460 0.026 0.000 1.413 78 W HN -0.172 nan 8.180 nan 0.000 0.489 79 R N 2.368 122.997 120.500 0.214 0.000 2.560 79 R HA 0.209 4.551 4.340 0.003 0.000 0.270 79 R C -1.545 174.839 176.300 0.141 0.000 1.074 79 R CA -1.298 54.881 56.100 0.131 0.000 1.140 79 R CB 0.455 30.781 30.300 0.043 0.000 1.073 79 R HN 0.146 nan 8.270 nan 0.000 0.527 80 P HA -0.146 nan 4.420 nan 0.000 0.218 80 P C 0.656 177.973 177.300 0.029 0.000 1.148 80 P CA 1.221 64.351 63.100 0.049 0.000 0.822 80 P CB 0.162 31.875 31.700 0.022 0.000 0.784 81 A N -0.037 122.799 122.820 0.027 0.000 2.121 81 A HA -0.152 4.170 4.320 0.003 0.000 0.218 81 A C 1.683 179.281 177.584 0.023 0.000 1.154 81 A CA 1.150 53.195 52.037 0.013 0.000 0.679 81 A CB -0.905 18.098 19.000 0.005 0.000 0.795 81 A HN 0.260 nan 8.150 nan 0.000 0.458 82 E N -0.203 120.039 120.200 0.071 0.000 2.463 82 E HA 0.286 4.637 4.350 0.003 0.000 0.193 82 E C 1.724 178.312 176.600 -0.020 0.000 1.041 82 E CA 0.259 56.726 56.400 0.112 0.000 0.879 82 E CB 0.036 29.948 29.700 0.353 0.000 0.997 82 E HN 0.574 nan 8.360 nan 0.000 0.478 83 A N 1.770 124.550 122.820 -0.068 0.000 1.978 83 A HA -0.227 4.095 4.320 0.003 0.000 0.220 83 A C 1.630 179.057 177.584 -0.261 0.000 1.170 83 A CA 1.576 53.506 52.037 -0.179 0.000 0.636 83 A CB -0.137 18.794 19.000 -0.114 0.000 0.810 83 A HN 0.090 nan 8.150 nan 0.000 0.448 84 D N -0.261 120.028 120.400 -0.185 0.000 2.123 84 D HA -0.022 4.620 4.640 0.003 0.000 0.200 84 D C 2.377 178.549 176.300 -0.213 0.000 0.976 84 D CA 1.953 55.839 54.000 -0.190 0.000 0.831 84 D CB -0.360 40.373 40.800 -0.111 0.000 0.974 84 D HN 0.539 nan 8.370 nan 0.000 0.469 85 K N 1.067 121.359 120.400 -0.180 0.000 2.103 85 K HA -0.108 4.214 4.320 0.003 0.000 0.207 85 K C 2.056 178.425 176.600 -0.384 0.000 1.048 85 K CA 1.040 57.219 56.287 -0.181 0.000 0.930 85 K CB -1.137 31.333 32.500 -0.050 0.000 0.716 85 K HN 0.084 nan 8.250 nan 0.000 0.444 86 L N 0.602 121.454 121.223 -0.618 0.000 2.017 86 L HA -0.060 4.281 4.340 0.003 0.000 0.208 86 L C 2.510 178.987 176.870 -0.655 0.000 1.073 86 L CA 1.460 55.719 54.840 -0.969 0.000 0.745 86 L CB -0.397 40.938 42.059 -1.207 0.000 0.894 86 L HN 0.205 nan 8.230 nan 0.000 0.432 87 V N 0.016 119.583 119.914 -0.580 0.000 2.252 87 V HA -0.389 3.733 4.120 0.003 0.000 0.249 87 V C 2.681 178.475 176.094 -0.501 0.000 1.056 87 V CA 2.339 64.215 62.300 -0.707 0.000 1.022 87 V CB -0.683 30.648 31.823 -0.820 0.000 0.641 87 V HN 0.527 nan 8.190 nan 0.000 0.445 88 K N -0.357 119.814 120.400 -0.381 0.000 1.991 88 K HA -0.185 4.137 4.320 0.003 0.000 0.212 88 K C 2.155 178.600 176.600 -0.258 0.000 1.049 88 K CA 1.822 57.925 56.287 -0.307 0.000 0.932 88 K CB -0.301 32.135 32.500 -0.106 0.000 0.717 88 K HN 0.376 nan 8.250 nan 0.000 0.441 89 L N 0.932 122.031 121.223 -0.207 0.000 2.079 89 L HA -0.215 4.127 4.340 0.003 0.000 0.210 89 L C 2.462 179.453 176.870 0.201 0.000 1.081 89 L CA 1.015 55.838 54.840 -0.028 0.000 0.752 89 L CB -0.346 41.602 42.059 -0.184 0.000 0.896 89 L HN 0.268 nan 8.230 nan 0.000 0.433 90 L N -0.741 120.537 121.223 0.091 0.000 2.141 90 L HA -0.166 4.176 4.340 0.003 0.000 0.209 90 L C 2.834 179.765 176.870 0.103 0.000 1.094 90 L CA 0.908 55.892 54.840 0.240 0.000 0.763 90 L CB -0.515 41.624 42.059 0.134 0.000 0.908 90 L HN 0.248 nan 8.230 nan 0.000 0.437 91 A N 0.537 123.292 122.820 -0.109 0.000 1.858 91 A HA -0.261 4.061 4.320 0.003 0.000 0.216 91 A C 2.483 180.024 177.584 -0.072 0.000 1.190 91 A CA 2.377 54.262 52.037 -0.253 0.000 0.617 91 A CB -0.767 nan 19.000 nan 0.000 0.827 91 A HN 0.333 nan 8.150 nan 0.000 0.443 92 K N -0.834 119.544 120.400 -0.037 0.000 2.525 92 K HA 0.350 4.672 4.320 0.003 0.000 0.192 92 K C 1.474 178.125 176.600 0.086 0.000 1.029 92 K CA 1.283 57.597 56.287 0.046 0.000 1.029 92 K CB -1.633 30.901 32.500 0.057 0.000 0.814 92 K HN 2.054 nan 8.250 nan 0.000 0.503 93 G N -0.941 107.951 108.800 0.152 0.000 2.295 93 G HA2 -0.073 3.888 3.960 0.003 0.000 0.287 93 G HA3 -0.073 3.888 3.960 0.003 0.000 0.287 93 G C 0.336 175.261 174.900 0.041 0.000 1.055 93 G CA 0.829 46.007 45.100 0.131 0.000 0.922 93 G HN 1.332 nan 8.290 nan 0.000 0.503 94 E N -0.635 119.717 120.200 0.253 0.000 2.354 94 E HA 0.567 4.919 4.350 0.003 0.000 0.252 94 E C 0.105 176.824 176.600 0.200 0.000 1.330 94 E CA 0.056 56.578 56.400 0.204 0.000 1.658 94 E CB -0.442 29.418 29.700 0.266 0.000 1.460 94 E HN 1.589 nan 8.360 nan 0.000 0.435 95 Y N -3.179 117.032 120.300 -0.149 0.000 2.553 95 Y HA 0.711 5.263 4.550 0.003 0.000 0.347 95 Y C -0.311 175.472 175.900 -0.196 0.000 1.019 95 Y CA -1.609 56.270 58.100 -0.368 0.000 1.032 95 Y CB 1.387 39.233 38.460 -1.022 0.000 1.284 95 Y HN -0.026 nan 8.280 nan 0.000 0.466 96 Q N 2.354 122.145 119.800 -0.015 0.000 2.257 96 Q HA 0.467 4.808 4.340 0.003 0.000 0.262 96 Q C -1.191 174.875 176.000 0.109 0.000 0.997 96 Q CA -1.194 54.612 55.803 0.006 0.000 0.873 96 Q CB 2.188 30.947 28.738 0.035 0.000 1.312 96 Q HN 0.605 nan 8.270 nan 0.000 0.450 97 K N 1.028 121.491 120.400 0.106 0.000 2.156 97 K HA 0.511 4.832 4.320 0.003 0.000 0.271 97 K C -1.157 175.559 176.600 0.194 0.000 0.995 97 K CA -0.510 55.883 56.287 0.176 0.000 0.890 97 K CB 1.507 34.095 32.500 0.147 0.000 1.073 97 K HN 0.264 nan 8.250 nan 0.000 0.454 98 V N 1.999 122.064 119.914 0.253 0.000 2.540 98 V HA 0.261 4.382 4.120 0.003 0.000 0.302 98 V C -0.525 175.769 176.094 0.333 0.000 1.035 98 V CA -0.753 61.702 62.300 0.259 0.000 0.873 98 V CB 1.922 33.864 31.823 0.197 0.000 0.992 98 V HN 0.741 nan 8.190 nan 0.000 0.428 99 S N 3.840 119.733 115.700 0.322 0.000 2.472 99 S HA 0.755 5.226 4.470 0.003 0.000 0.303 99 S C -1.265 173.604 174.600 0.448 0.000 1.099 99 S CA -0.455 57.905 58.200 0.268 0.000 1.077 99 S CB 0.977 64.286 63.200 0.183 0.000 1.031 99 S HN 0.516 nan 8.310 nan 0.000 0.487 100 Y N 1.882 122.244 120.300 0.104 0.000 2.409 100 Y HA 0.479 5.031 4.550 0.002 0.000 0.339 100 Y C -2.428 173.451 175.900 -0.035 0.000 1.033 100 Y CA -3.049 55.081 58.100 0.049 0.000 1.094 100 Y CB 0.660 39.220 38.460 0.167 0.000 1.210 100 Y HN 0.398 nan 8.280 nan 0.000 0.456 101 P HA 0.220 nan 4.420 nan 0.000 0.269 101 P C -0.722 176.576 177.300 -0.004 0.000 1.215 101 P CA 0.159 63.257 63.100 -0.004 0.000 0.780 101 P CB 0.760 32.425 31.700 -0.058 0.000 0.898 102 L N 0.995 122.215 121.223 -0.005 0.000 2.283 102 L HA 0.622 4.964 4.340 0.003 0.000 0.259 102 L C -0.436 176.446 176.870 0.021 0.000 1.027 102 L CA -1.201 53.642 54.840 0.004 0.000 0.828 102 L CB 1.400 43.483 42.059 0.040 0.000 1.380 102 L HN 0.168 nan 8.230 nan 0.000 0.425 103 L N 1.749 123.001 121.223 0.048 0.000 2.313 103 L HA 0.450 4.792 4.340 0.003 0.000 0.283 103 L C -0.418 176.525 176.870 0.122 0.000 1.013 103 L CA -0.087 54.794 54.840 0.067 0.000 0.816 103 L CB 1.186 43.275 42.059 0.049 0.000 1.236 103 L HN 0.440 nan 8.230 nan 0.000 0.419 104 K N 3.515 123.983 120.400 0.114 0.000 2.201 104 K HA 0.473 4.795 4.320 0.003 0.000 0.278 104 K C -1.048 175.644 176.600 0.155 0.000 1.027 104 K CA -0.303 56.056 56.287 0.121 0.000 0.909 104 K CB 0.855 33.397 32.500 0.069 0.000 1.062 104 K HN 0.742 nan 8.250 nan 0.000 0.465 105 T N 2.788 117.446 114.554 0.172 0.000 2.807 105 T HA 0.279 4.631 4.350 0.003 0.000 0.279 105 T C -0.905 173.820 174.700 0.042 0.000 0.993 105 T CA -0.482 61.679 62.100 0.101 0.000 0.970 105 T CB 1.588 70.577 68.868 0.202 0.000 0.950 105 T HN 0.494 nan 8.240 nan 0.000 0.441 106 T N 2.713 117.201 114.554 -0.110 0.000 2.792 106 T HA 0.532 4.884 4.350 0.003 0.000 0.280 106 T C -0.379 174.209 174.700 -0.187 0.000 0.990 106 T CA -0.558 61.478 62.100 -0.107 0.000 0.960 106 T CB 1.189 69.991 68.868 -0.110 0.000 0.939 106 T HN 0.336 nan 8.240 nan 0.000 0.439 107 V N 4.481 124.300 119.914 -0.159 0.000 2.357 107 V HA 0.439 4.561 4.120 0.003 0.000 0.284 107 V C 0.048 175.864 176.094 -0.464 0.000 1.018 107 V CA -0.859 61.244 62.300 -0.329 0.000 0.841 107 V CB 1.246 32.860 31.823 -0.348 0.000 0.991 107 V HN 0.715 nan 8.190 nan 0.000 0.437 108 K N 4.149 124.258 120.400 -0.485 0.000 2.164 108 K HA 0.687 5.009 4.320 0.003 0.000 0.258 108 K C -1.387 174.888 176.600 -0.542 0.000 0.951 108 K CA -0.540 55.508 56.287 -0.399 0.000 0.844 108 K CB 2.044 34.435 32.500 -0.182 0.000 1.099 108 K HN 0.562 nan 8.250 nan 0.000 0.435 116 A N 2.208 125.085 122.820 0.095 0.000 2.342 116 A HA 0.826 5.148 4.320 0.003 0.000 0.323 116 A C -0.500 176.960 177.584 -0.207 0.000 1.125 116 A CA -0.372 51.651 52.037 -0.025 0.000 0.785 116 A CB 1.642 20.742 19.000 0.167 0.000 1.221 116 A HN 0.335 nan 8.150 nan 0.000 0.463 117 T N 1.546 115.853 114.554 -0.412 0.000 2.887 117 T HA 0.686 5.038 4.350 0.003 0.000 0.288 117 T C -1.385 172.949 174.700 -0.609 0.000 1.021 117 T CA 0.011 61.908 62.100 -0.337 0.000 1.000 117 T CB 0.748 69.526 68.868 -0.150 0.000 1.034 117 T HN 0.450 nan 8.240 nan 0.000 0.467 118 Y N 0.485 120.820 120.300 0.060 0.000 2.524 118 Y HA 0.586 5.140 4.550 0.006 0.000 0.347 118 Y C -0.505 175.472 175.900 0.129 0.000 1.005 118 Y CA -1.227 56.936 58.100 0.105 0.000 1.025 118 Y CB 1.466 39.998 38.460 0.120 0.000 1.275 118 Y HN 0.369 nan 8.280 nan 0.000 0.460 119 L N 2.670 124.091 121.223 0.330 0.000 2.309 119 L HA 0.861 5.203 4.340 0.003 0.000 0.282 119 L C -0.282 176.852 176.870 0.441 0.000 1.036 119 L CA -0.851 54.177 54.840 0.312 0.000 0.806 119 L CB 1.472 43.683 42.059 0.254 0.000 1.220 119 L HN 0.812 nan 8.230 nan 0.000 0.429 120 A N 2.616 125.625 122.820 0.315 0.000 2.342 120 A HA 0.532 4.853 4.320 0.003 0.000 0.323 120 A C -0.059 177.568 177.584 0.070 0.000 1.125 120 A CA -0.463 51.739 52.037 0.275 0.000 0.785 120 A CB 1.618 20.734 19.000 0.192 0.000 1.221 120 A HN 0.703 nan 8.150 nan 0.000 0.463 121 L N 1.780 122.947 121.223 -0.094 0.000 2.357 121 L HA 0.243 4.585 4.340 0.003 0.000 0.211 121 L C 1.186 178.029 176.870 -0.045 0.000 1.075 121 L CA 1.613 56.245 54.840 -0.347 0.000 0.830 121 L CB -0.364 41.123 42.059 -0.954 0.000 0.996 121 L HN 0.706 nan 8.230 nan 0.000 0.467 122 N N -0.198 118.542 118.700 0.066 0.000 2.335 122 N HA 0.086 4.828 4.740 0.003 0.000 0.197 122 N C 0.031 175.580 175.510 0.066 0.000 1.045 122 N CA 1.145 54.265 53.050 0.117 0.000 0.928 122 N CB 0.241 38.829 38.487 0.168 0.000 1.118 122 N HN 0.522 nan 8.380 nan 0.000 0.471 123 E N -1.211 119.036 120.200 0.078 0.000 2.429 123 E HA 0.341 4.692 4.350 0.003 0.000 0.280 123 E C -1.475 175.152 176.600 0.045 0.000 1.068 123 E CA -0.670 55.748 56.400 0.029 0.000 0.837 123 E CB 1.326 31.039 29.700 0.021 0.000 1.357 123 E HN -0.047 nan 8.360 nan 0.000 0.455 124 S N -0.027 115.665 115.700 -0.014 0.000 2.557 124 S HA 0.710 5.182 4.470 0.003 0.000 0.291 124 S C -0.929 173.658 174.600 -0.021 0.000 1.116 124 S CA 0.132 58.352 58.200 0.034 0.000 0.992 124 S CB 1.030 64.333 63.200 0.171 0.000 1.028 124 S HN 0.759 nan 8.310 nan 0.000 0.484 125 T N 0.558 115.122 114.554 0.017 0.000 2.916 125 T HA 0.825 5.177 4.350 0.003 0.000 0.292 125 T C -1.041 173.647 174.700 -0.020 0.000 1.064 125 T CA -0.698 61.386 62.100 -0.027 0.000 1.011 125 T CB 1.349 70.216 68.868 -0.003 0.000 1.152 125 T HN 0.497 nan 8.240 nan 0.000 0.510 126 V N 1.703 121.556 119.914 -0.102 0.000 2.638 126 V HA 0.655 4.777 4.120 0.003 0.000 0.306 126 V C -0.407 175.444 176.094 -0.406 0.000 1.052 126 V CA -0.857 61.360 62.300 -0.139 0.000 0.885 126 V CB 1.685 33.452 31.823 -0.093 0.000 0.999 126 V HN 1.000 nan 8.190 nan 0.000 0.424 127 K N 1.487 121.730 120.400 -0.261 0.000 2.439 127 K HA 0.717 5.039 4.320 0.003 0.000 0.260 127 K C -0.351 176.291 176.600 0.070 0.000 1.032 127 K CA -0.754 55.315 56.287 -0.364 0.000 0.882 127 K CB 2.338 34.748 32.500 -0.151 0.000 1.420 127 K HN 0.764 nan 8.250 nan 0.000 0.455 128 S N -0.609 115.198 115.700 0.177 0.000 2.632 128 S HA 0.066 4.538 4.470 0.003 0.000 0.267 128 S C 0.833 175.515 174.600 0.137 0.000 1.276 128 S CA -0.469 57.913 58.200 0.303 0.000 0.998 128 S CB 1.252 64.640 63.200 0.313 0.000 0.953 128 S HN 0.645 nan 8.310 nan 0.000 0.547 129 S N -0.241 115.503 115.700 0.074 0.000 2.701 129 S HA 0.403 4.875 4.470 0.003 0.000 0.220 129 S C 1.135 175.754 174.600 0.031 0.000 0.954 129 S CA -0.144 58.080 58.200 0.039 0.000 0.936 129 S CB -1.072 62.130 63.200 0.003 0.000 0.777 129 S HN 2.248 nan 8.310 nan 0.000 0.518 130 G N -0.212 108.617 108.800 0.048 0.000 2.683 130 G HA2 0.406 4.367 3.960 0.003 0.000 0.234 130 G HA3 0.406 4.367 3.960 0.003 0.000 0.234 130 G C 0.399 175.318 174.900 0.032 0.000 1.135 130 G CA -0.455 44.670 45.100 0.042 0.000 0.975 130 G HN 1.851 nan 8.290 nan 0.000 0.511 131 G N 0.114 108.936 108.800 0.037 0.000 2.798 131 G HA2 0.368 4.330 3.960 0.003 0.000 0.658 131 G HA3 0.368 4.330 3.960 0.003 0.000 0.658 131 G C -1.687 173.272 174.900 0.097 0.000 1.148 131 G CA -0.123 45.014 45.100 0.060 0.000 1.200 131 G HN 1.005 nan 8.290 nan 0.000 0.519 132 P HA 0.494 nan 4.420 nan 0.000 0.281 132 P C -0.646 176.763 177.300 0.181 0.000 1.252 132 P CA -0.390 62.776 63.100 0.110 0.000 0.778 132 P CB 0.919 32.647 31.700 0.047 0.000 0.895 133 F N 4.710 124.714 119.950 0.091 0.000 2.385 133 F HA 0.425 4.953 4.527 0.001 0.000 0.360 133 F C -0.951 174.946 175.800 0.161 0.000 1.122 133 F CA -0.531 57.573 58.000 0.174 0.000 1.090 133 F CB 0.871 40.010 39.000 0.232 0.000 1.150 133 F HN 0.037 nan 8.300 nan 0.000 0.472 134 V N 7.137 126.834 119.914 -0.361 0.000 2.623 134 V HA 0.662 4.784 4.120 0.003 0.000 0.304 134 V C -0.860 174.989 176.094 -0.407 0.000 1.054 134 V CA -0.815 61.286 62.300 -0.332 0.000 0.882 134 V CB 1.485 33.201 31.823 -0.177 0.000 1.002 134 V HN 0.745 nan 8.190 nan 0.000 0.424 135 V N -0.171 119.529 119.914 -0.356 0.000 3.049 135 V HA 0.730 4.852 4.120 0.003 0.000 0.309 135 V C -1.178 174.869 176.094 -0.078 0.000 1.148 135 V CA -0.748 61.413 62.300 -0.233 0.000 0.990 135 V CB 2.468 34.089 31.823 -0.337 0.000 1.039 135 V HN 0.666 nan 8.190 nan 0.000 0.430 136 D N 1.741 122.103 120.400 -0.064 0.000 2.210 136 D HA 0.548 5.190 4.640 0.003 0.000 0.249 136 D C -0.497 175.773 176.300 -0.050 0.000 1.078 136 D CA 0.048 54.027 54.000 -0.034 0.000 0.875 136 D CB 2.111 42.881 40.800 -0.050 0.000 1.175 136 D HN 0.544 nan 8.370 nan 0.000 0.440 137 V N 2.946 122.872 119.914 0.020 0.000 2.347 137 V HA 0.263 4.384 4.120 0.003 0.000 0.280 137 V C 0.206 176.313 176.094 0.022 0.000 1.021 137 V CA -0.713 61.612 62.300 0.043 0.000 0.847 137 V CB 1.631 33.557 31.823 0.173 0.000 0.990 137 V HN 0.224 nan 8.190 nan 0.000 0.444 138 V N 6.816 126.679 119.914 -0.085 0.000 2.409 138 V HA 0.512 4.633 4.120 0.003 0.000 0.291 138 V C -0.180 175.861 176.094 -0.089 0.000 1.020 138 V CA -0.377 61.850 62.300 -0.121 0.000 0.848 138 V CB 1.735 33.401 31.823 -0.263 0.000 0.990 138 V HN 0.692 nan 8.190 nan 0.000 0.430 139 I N 4.852 125.401 120.570 -0.036 0.000 2.362 139 I HA 0.433 4.605 4.170 0.003 0.000 0.289 139 I C 0.217 176.283 176.117 -0.085 0.000 0.994 139 I CA -0.676 60.568 61.300 -0.094 0.000 1.158 139 I CB 1.283 39.243 38.000 -0.066 0.000 1.315 139 I HN 0.627 nan 8.210 nan 0.000 0.451 140 N N 5.437 124.057 118.700 -0.133 0.000 2.707 140 N HA -0.236 4.506 4.740 0.003 0.000 0.253 140 N C -0.128 175.352 175.510 -0.050 0.000 0.998 140 N CA 1.213 54.193 53.050 -0.117 0.000 0.751 140 N CB -0.864 37.508 38.487 -0.191 0.000 0.920 140 N HN 0.796 nan 8.380 nan 0.000 0.539 141 D N -2.402 117.978 120.400 -0.033 0.000 2.946 141 D HA -0.205 4.437 4.640 0.003 0.000 0.202 141 D C 0.493 176.847 176.300 0.088 0.000 1.068 141 D CA 1.495 55.504 54.000 0.015 0.000 1.011 141 D CB -1.299 39.510 40.800 0.016 0.000 1.105 141 D HN 0.817 nan 8.370 nan 0.000 0.425 142 I N -0.555 120.069 120.570 0.089 0.000 2.321 142 I HA 0.389 4.560 4.170 0.003 0.000 0.291 142 I C -0.124 176.131 176.117 0.231 0.000 0.998 142 I CA -0.662 60.740 61.300 0.170 0.000 1.227 142 I CB 0.894 38.971 38.000 0.127 0.000 1.368 142 I HN -0.240 nan 8.210 nan 0.000 0.466 143 H N 6.206 125.322 119.070 0.077 0.000 3.082 143 H HA 0.069 4.627 4.556 0.004 0.000 0.275 143 H C 0.023 175.440 175.328 0.149 0.000 1.032 143 H CA 0.081 56.185 56.048 0.093 0.000 1.477 143 H CB 0.456 30.247 29.762 0.048 0.000 1.520 143 H HN 0.740 nan 8.280 nan 0.000 0.521 144 F N 2.180 122.189 119.950 0.098 0.000 2.383 144 F HA 0.115 4.643 4.527 0.002 0.000 0.287 144 F C 0.374 176.232 175.800 0.096 0.000 1.069 144 F CA 0.447 58.504 58.000 0.094 0.000 1.402 144 F CB 0.794 39.849 39.000 0.092 0.000 1.116 144 F HN 0.701 nan 8.300 nan 0.000 0.549 145 E N -0.279 119.970 120.200 0.080 0.000 2.396 145 E HA 0.242 4.594 4.350 0.003 0.000 0.280 145 E C -1.310 175.345 176.600 0.092 0.000 1.065 145 E CA -1.056 55.342 56.400 -0.003 0.000 0.831 145 E CB 1.150 30.854 29.700 0.006 0.000 1.272 145 E HN 0.102 nan 8.360 nan 0.000 0.443 146 R N 2.229 122.765 120.500 0.060 0.000 2.215 146 R HA 0.347 4.688 4.340 0.003 0.000 0.336 146 R C -1.487 174.853 176.300 0.067 0.000 0.996 146 R CA -0.578 55.554 56.100 0.054 0.000 0.847 146 R CB 0.595 30.899 30.300 0.008 0.000 1.127 146 R HN 0.539 nan 8.270 nan 0.000 0.465 147 F N 4.751 124.685 119.950 -0.027 0.000 2.411 147 F HA 0.382 4.909 4.527 -0.000 0.000 0.355 147 F C -0.413 175.356 175.800 -0.052 0.000 1.117 147 F CA -0.321 57.682 58.000 0.005 0.000 1.139 147 F CB 0.637 39.683 39.000 0.077 0.000 1.120 147 F HN 0.402 nan 8.300 nan 0.000 0.493 148 R N 4.815 124.943 120.500 -0.620 0.000 2.480 148 R HA 0.776 5.118 4.340 0.003 0.000 0.306 148 R C -0.244 175.690 176.300 -0.611 0.000 0.958 148 R CA -0.829 55.008 56.100 -0.438 0.000 0.861 148 R CB 1.625 31.688 30.300 -0.395 0.000 1.171 148 R HN 0.926 nan 8.270 nan 0.000 0.445 149 G N 1.133 109.847 108.800 -0.143 0.000 2.360 149 G HA2 -0.050 3.912 3.960 0.003 0.000 0.276 149 G HA3 -0.050 3.912 3.960 0.003 0.000 0.276 149 G C -0.694 174.428 174.900 0.369 0.000 1.256 149 G CA -0.539 44.581 45.100 0.034 0.000 0.890 149 G HN 0.393 nan 8.290 nan 0.000 0.486 150 D N -0.091 120.496 120.400 0.312 0.000 2.194 150 D HA 0.395 5.036 4.640 0.003 0.000 0.204 150 D C 1.286 177.578 176.300 -0.014 0.000 0.964 150 D CA 2.131 56.234 54.000 0.171 0.000 0.846 150 D CB 0.505 41.367 40.800 0.102 0.000 0.962 150 D HN 1.069 nan 8.370 nan 0.000 0.490 151 G N -1.191 107.613 108.800 0.008 0.000 2.324 151 G HA2 0.404 4.366 3.960 0.003 0.000 0.293 151 G HA3 0.404 4.366 3.960 0.003 0.000 0.293 151 G C -1.985 172.668 174.900 -0.412 0.000 1.297 151 G CA -0.894 43.865 45.100 -0.568 0.000 0.853 151 G HN 0.044 nan 8.290 nan 0.000 0.535 152 L N -0.746 120.206 121.223 -0.452 0.000 2.371 152 L HA 0.760 5.102 4.340 0.003 0.000 0.262 152 L C -0.522 176.169 176.870 -0.299 0.000 1.006 152 L CA -0.922 53.685 54.840 -0.388 0.000 0.818 152 L CB 2.482 44.316 42.059 -0.376 0.000 1.354 152 L HN 0.791 nan 8.230 nan 0.000 0.415 153 C N 3.195 122.307 119.300 -0.313 0.000 2.441 153 C HA 0.802 5.264 4.460 0.003 0.000 0.318 153 C C -0.509 174.287 174.990 -0.322 0.000 1.222 153 C CA -0.530 58.300 59.018 -0.314 0.000 1.474 153 C CB 1.214 28.708 27.740 -0.410 0.000 2.125 153 C HN 0.816 nan 8.230 nan 0.000 0.479 154 M N 5.403 124.765 119.600 -0.397 0.000 2.181 154 M HA 0.551 5.033 4.480 0.003 0.000 0.323 154 M C -0.385 175.750 176.300 -0.275 0.000 1.004 154 M CA 0.342 55.370 55.300 -0.452 0.000 0.941 154 M CB 1.487 33.500 32.600 -0.978 0.000 1.579 154 M HN 0.751 nan 8.290 nan 0.000 0.427 155 S N 2.886 118.480 115.700 -0.176 0.000 2.482 155 S HA 0.777 5.249 4.470 0.003 0.000 0.303 155 S C -0.127 174.422 174.600 -0.085 0.000 1.091 155 S CA -0.427 57.710 58.200 -0.104 0.000 1.057 155 S CB 0.863 64.007 63.200 -0.093 0.000 1.031 155 S HN 0.874 nan 8.310 nan 0.000 0.485 156 T N 3.104 117.623 114.554 -0.059 0.000 2.748 156 T HA 0.329 4.681 4.350 0.003 0.000 0.304 156 T C -1.880 172.762 174.700 -0.098 0.000 1.041 156 T CA -0.987 61.074 62.100 -0.063 0.000 1.033 156 T CB -0.073 68.773 68.868 -0.037 0.000 0.995 156 T HN 0.394 nan 8.240 nan 0.000 0.536 157 P HA -0.102 nan 4.420 nan 0.000 0.215 157 P C 1.969 179.104 177.300 -0.275 0.000 1.153 157 P CA 1.607 64.555 63.100 -0.254 0.000 0.853 157 P CB -0.204 31.270 31.700 -0.376 0.000 0.788 158 S N -1.149 114.428 115.700 -0.204 0.000 2.453 158 S HA -0.014 4.458 4.470 0.003 0.000 0.231 158 S C 2.234 176.824 174.600 -0.016 0.000 1.005 158 S CA 1.108 59.279 58.200 -0.048 0.000 0.949 158 S CB -1.808 61.570 63.200 0.296 0.000 0.774 158 S HN 0.197 nan 8.310 nan 0.000 0.510 159 G N 1.900 110.702 108.800 0.004 0.000 2.598 159 G HA2 -0.067 3.895 3.960 0.003 0.000 0.215 159 G HA3 -0.067 3.895 3.960 0.003 0.000 0.215 159 G C 1.510 176.372 174.900 -0.063 0.000 1.131 159 G CA 1.105 46.203 45.100 -0.003 0.000 0.785 159 G HN 0.710 nan 8.290 nan 0.000 0.539 160 T N -0.783 113.717 114.554 -0.090 0.000 2.929 160 T HA -0.158 4.194 4.350 0.003 0.000 0.271 160 T C 2.272 176.900 174.700 -0.121 0.000 1.085 160 T CA 1.904 63.951 62.100 -0.088 0.000 1.125 160 T CB -0.656 68.171 68.868 -0.068 0.000 0.874 160 T HN 0.318 nan 8.240 nan 0.000 0.494 161 T N -1.105 113.324 114.554 -0.209 0.000 3.113 161 T HA 0.607 4.959 4.350 0.003 0.000 0.256 161 T C 1.336 175.953 174.700 -0.138 0.000 1.131 161 T CA 0.154 62.077 62.100 -0.295 0.000 1.074 161 T CB -0.167 68.211 68.868 -0.816 0.000 0.944 161 T HN 0.601 nan 8.240 nan 0.000 0.516 162 A N 0.790 123.556 122.820 -0.090 0.000 3.748 162 A HA 0.527 4.849 4.320 0.003 0.000 0.180 162 A C 1.471 179.116 177.584 0.102 0.000 1.758 162 A CA -0.327 51.721 52.037 0.018 0.000 1.736 162 A CB -1.086 17.934 19.000 0.034 0.000 1.559 162 A HN 0.138 nan 8.150 nan 0.000 0.575 163 Y N 1.267 121.552 120.300 -0.025 0.000 2.114 163 Y HA -0.263 4.287 4.550 0.001 0.000 0.282 163 Y C 2.337 178.208 175.900 -0.048 0.000 1.165 163 Y CA 2.098 60.181 58.100 -0.029 0.000 1.148 163 Y CB -1.160 37.284 38.460 -0.027 0.000 0.972 163 Y HN 0.748 nan 8.280 nan 0.000 0.504 164 N N 0.349 119.052 118.700 0.004 0.000 2.089 164 N HA -0.324 4.418 4.740 0.003 0.000 0.198 164 N C 2.017 177.482 175.510 -0.076 0.000 1.017 164 N CA 2.542 55.536 53.050 -0.093 0.000 0.880 164 N CB -0.419 38.017 38.487 -0.084 0.000 1.042 164 N HN 0.413 nan 8.380 nan 0.000 0.446 165 K N -0.411 119.955 120.400 -0.056 0.000 2.026 165 K HA -0.023 4.299 4.320 0.003 0.000 0.208 165 K C 1.853 178.420 176.600 -0.056 0.000 1.048 165 K CA 1.590 57.820 56.287 -0.095 0.000 0.929 165 K CB -0.168 32.228 32.500 -0.173 0.000 0.713 165 K HN 0.137 nan 8.250 nan 0.000 0.439 166 S N 0.938 116.648 115.700 0.017 0.000 2.442 166 S HA -0.064 4.407 4.470 0.003 0.000 0.236 166 S C 1.477 176.092 174.600 0.025 0.000 1.007 166 S CA 0.879 59.113 58.200 0.056 0.000 0.965 166 S CB -0.084 63.216 63.200 0.167 0.000 0.773 166 S HN 0.292 nan 8.310 nan 0.000 0.504 167 L N 0.302 121.507 121.223 -0.031 0.000 2.592 167 L HA 0.259 4.601 4.340 0.003 0.000 0.227 167 L C 1.660 178.498 176.870 -0.053 0.000 1.127 167 L CA 0.347 55.145 54.840 -0.071 0.000 0.884 167 L CB -0.215 41.733 42.059 -0.184 0.000 1.065 167 L HN 0.474 nan 8.230 nan 0.000 0.457 168 G N -0.289 108.482 108.800 -0.048 0.000 2.175 168 G HA2 -0.218 3.744 3.960 0.003 0.000 0.244 168 G HA3 -0.218 3.744 3.960 0.003 0.000 0.244 168 G C 0.617 175.485 174.900 -0.053 0.000 0.982 168 G CA -0.244 44.830 45.100 -0.043 0.000 0.641 168 G HN 0.493 nan 8.290 nan 0.000 0.527 169 G N 0.214 108.972 108.800 -0.069 0.000 2.594 169 G HA2 0.642 4.603 3.960 0.003 0.000 0.243 169 G HA3 0.642 4.603 3.960 0.003 0.000 0.243 169 G C 0.633 175.495 174.900 -0.063 0.000 1.229 169 G CA 0.684 45.742 45.100 -0.070 0.000 0.843 169 G HN 1.564 nan 8.290 nan 0.000 0.578 170 A N 0.306 123.096 122.820 -0.050 0.000 2.351 170 A HA 0.570 4.892 4.320 0.003 0.000 0.257 170 A C 0.344 177.925 177.584 -0.004 0.000 1.087 170 A CA -0.473 51.549 52.037 -0.025 0.000 0.798 170 A CB 0.334 19.323 19.000 -0.018 0.000 1.033 170 A HN 0.649 nan 8.150 nan 0.000 0.488 171 L N 2.441 123.699 121.223 0.059 0.000 2.278 171 L HA 0.328 4.669 4.340 0.003 0.000 0.287 171 L C -0.074 176.937 176.870 0.234 0.000 1.072 171 L CA 0.217 55.145 54.840 0.147 0.000 0.819 171 L CB 0.400 42.605 42.059 0.244 0.000 1.176 171 L HN 0.668 nan 8.230 nan 0.000 0.435 172 M N 2.872 122.514 119.600 0.070 0.000 2.268 172 M HA 0.310 4.791 4.480 0.003 0.000 0.344 172 M C -0.038 176.044 176.300 -0.364 0.000 1.106 172 M CA -0.642 54.641 55.300 -0.029 0.000 1.010 172 M CB 1.630 34.161 32.600 -0.115 0.000 1.649 172 M HN 0.461 nan 8.290 nan 0.000 0.443 173 H N 5.433 124.244 119.070 -0.432 0.000 3.004 173 H HA 0.093 4.651 4.556 0.003 0.000 0.316 173 H C -1.845 172.988 175.328 -0.824 0.000 1.014 173 H CA -0.685 54.812 56.048 -0.918 0.000 1.454 173 H CB 1.077 30.557 29.762 -0.470 0.000 1.472 173 H HN 0.370 nan 8.280 nan 0.000 0.571 174 P HA -0.074 nan 4.420 nan 0.000 0.242 174 P C 1.042 177.930 177.300 -0.688 0.000 1.197 174 P CA 0.560 62.969 63.100 -1.152 0.000 0.765 174 P CB -0.044 30.507 31.700 -1.915 0.000 0.936 175 S N -1.297 114.203 115.700 -0.334 0.000 2.603 175 S HA 0.065 4.536 4.470 0.003 0.000 0.220 175 S C 0.774 175.338 174.600 -0.060 0.000 0.967 175 S CA -0.132 58.033 58.200 -0.058 0.000 0.920 175 S CB -0.941 62.338 63.200 0.132 0.000 0.773 175 S HN 0.064 nan 8.310 nan 0.000 0.529 176 I N 2.386 122.887 120.570 -0.114 0.000 2.312 176 I HA 0.234 4.406 4.170 0.003 0.000 0.291 176 I C -0.073 175.974 176.117 -0.116 0.000 1.031 176 I CA -0.326 60.917 61.300 -0.094 0.000 1.293 176 I CB 1.027 38.977 38.000 -0.083 0.000 1.403 176 I HN 0.138 nan 8.210 nan 0.000 0.484 177 E N 6.809 126.958 120.200 -0.085 0.000 1.865 177 E HA 0.509 4.861 4.350 0.003 0.000 0.269 177 E C -0.301 176.248 176.600 -0.084 0.000 1.177 177 E CA -0.259 56.091 56.400 -0.083 0.000 0.932 177 E CB 0.620 30.279 29.700 -0.069 0.000 1.066 177 E HN 0.721 nan 8.360 nan 0.000 0.405 178 A N 3.040 125.809 122.820 -0.084 0.000 2.581 178 A HA 0.768 5.090 4.320 0.003 0.000 0.290 178 A C -1.041 176.516 177.584 -0.044 0.000 1.119 178 A CA -0.950 51.051 52.037 -0.060 0.000 0.670 178 A CB 1.386 20.342 19.000 -0.073 0.000 1.280 178 A HN 0.476 nan 8.150 nan 0.000 0.425 179 M N -0.540 119.065 119.600 0.008 0.000 2.593 179 M HA 0.805 5.286 4.480 0.003 0.000 0.290 179 M C -1.061 175.275 176.300 0.060 0.000 1.244 179 M CA -0.521 54.784 55.300 0.008 0.000 0.857 179 M CB 2.169 34.771 32.600 0.004 0.000 1.738 179 M HN 0.737 nan 8.290 nan 0.000 0.461 180 Q N 2.086 121.885 119.800 -0.000 0.000 2.304 180 Q HA 0.642 4.984 4.340 0.003 0.000 0.270 180 Q C -2.361 173.618 176.000 -0.034 0.000 1.035 180 Q CA -0.862 54.933 55.803 -0.013 0.000 0.781 180 Q CB 2.824 31.520 28.738 -0.070 0.000 1.261 180 Q HN 0.883 nan 8.270 nan 0.000 0.444 181 L N 3.931 125.170 121.223 0.027 0.000 2.287 181 L HA 0.598 4.940 4.340 0.003 0.000 0.287 181 L C -0.842 175.990 176.870 -0.063 0.000 1.022 181 L CA 0.149 54.977 54.840 -0.021 0.000 0.814 181 L CB 1.666 43.797 42.059 0.120 0.000 1.217 181 L HN 0.786 nan 8.230 nan 0.000 0.420 182 T N 0.729 115.206 114.554 -0.129 0.000 2.912 182 T HA 0.613 4.964 4.350 0.003 0.000 0.288 182 T C -0.303 174.308 174.700 -0.149 0.000 1.030 182 T CA -0.926 61.102 62.100 -0.120 0.000 1.020 182 T CB 1.435 70.218 68.868 -0.143 0.000 1.056 182 T HN 0.605 nan 8.240 nan 0.000 0.480 183 E N 1.466 121.631 120.200 -0.058 0.000 2.277 183 E HA 0.412 4.764 4.350 0.003 0.000 0.274 183 E C -0.558 176.060 176.600 0.031 0.000 1.022 183 E CA -0.619 55.791 56.400 0.018 0.000 0.853 183 E CB 1.293 31.173 29.700 0.299 0.000 1.086 183 E HN 0.580 nan 8.360 nan 0.000 0.397 184 M N 1.646 121.302 119.600 0.093 0.000 2.114 184 M HA 0.364 4.846 4.480 0.003 0.000 0.332 184 M C -0.220 176.219 176.300 0.231 0.000 1.014 184 M CA -0.647 54.709 55.300 0.094 0.000 0.956 184 M CB 1.587 34.188 32.600 0.002 0.000 1.551 184 M HN 0.700 nan 8.290 nan 0.000 0.427 185 A N 2.372 125.284 122.820 0.152 0.000 2.154 185 A HA -0.116 4.206 4.320 0.003 0.000 0.274 185 A C 0.436 178.084 177.584 0.106 0.000 1.373 185 A CA 0.701 52.809 52.037 0.119 0.000 0.751 185 A CB -1.940 17.115 19.000 0.091 0.000 1.149 185 A HN 0.909 nan 8.150 nan 0.000 0.337 186 S N 0.447 116.195 115.700 0.080 0.000 2.580 186 S HA 0.665 5.137 4.470 0.003 0.000 0.274 186 S C 0.226 174.760 174.600 -0.110 0.000 1.329 186 S CA -0.563 57.535 58.200 -0.170 0.000 1.036 186 S CB 1.208 64.301 63.200 -0.178 0.000 0.919 186 S HN 0.672 nan 8.310 nan 0.000 0.515 187 I N 2.849 123.323 120.570 -0.160 0.000 2.416 187 I HA 0.242 4.413 4.170 0.003 0.000 0.288 187 I C 0.266 176.379 176.117 -0.005 0.000 1.051 187 I CA -0.142 61.137 61.300 -0.035 0.000 1.375 187 I CB 0.242 38.256 38.000 0.024 0.000 1.407 187 I HN 0.624 nan 8.210 nan 0.000 0.516 188 N N 6.237 124.948 118.700 0.019 0.000 2.461 188 N HA 0.336 5.078 4.740 0.003 0.000 0.284 188 N C -1.315 174.197 175.510 0.004 0.000 1.049 188 N CA -0.565 52.497 53.050 0.021 0.000 0.889 188 N CB 1.998 40.491 38.487 0.010 0.000 1.365 188 N HN 0.697 nan 8.380 nan 0.000 0.499 189 N N -0.372 118.315 118.700 -0.020 0.000 3.479 189 N HA 0.361 5.103 4.740 0.003 0.000 0.336 189 N C 1.060 176.514 175.510 -0.094 0.000 1.623 189 N CA -0.582 52.425 53.050 -0.071 0.000 0.759 189 N CB 0.113 38.529 38.487 -0.117 0.000 2.016 189 N HN 0.205 nan 8.380 nan 0.000 0.637 190 R N -0.272 120.159 120.500 -0.116 0.000 2.127 190 R HA -0.014 4.328 4.340 0.003 0.000 0.238 190 R C 1.993 178.215 176.300 -0.131 0.000 1.134 190 R CA 2.580 58.617 56.100 -0.105 0.000 0.975 190 R CB -1.959 28.282 30.300 -0.098 0.000 0.865 190 R HN 0.562 nan 8.270 nan 0.000 0.447 191 V N -3.924 115.846 119.914 -0.239 0.000 2.521 191 V HA 0.293 4.415 4.120 0.003 0.000 0.239 191 V C 0.764 176.784 176.094 -0.124 0.000 1.053 191 V CA -0.347 61.790 62.300 -0.271 0.000 1.073 191 V CB -0.609 30.917 31.823 -0.495 0.000 0.746 191 V HN 0.411 nan 8.190 nan 0.000 0.476 192 Y N 1.601 121.877 120.300 -0.040 0.000 2.308 192 Y HA 0.841 5.394 4.550 0.005 0.000 0.329 192 Y C 0.668 176.533 175.900 -0.059 0.000 1.111 192 Y CA -0.881 57.187 58.100 -0.054 0.000 1.179 192 Y CB 0.431 38.850 38.460 -0.069 0.000 1.201 192 Y HN 0.495 nan 8.280 nan 0.000 0.483 193 R N 0.389 120.951 120.500 0.103 0.000 2.508 193 R HA 0.727 5.068 4.340 0.003 0.000 0.283 193 R C -0.617 175.692 176.300 0.015 0.000 1.120 193 R CA -0.550 55.570 56.100 0.032 0.000 0.958 193 R CB 0.473 30.778 30.300 0.008 0.000 1.215 193 R HN 0.849 nan 8.270 nan 0.000 0.427 194 T N -1.499 113.072 114.554 0.029 0.000 2.926 194 T HA 0.527 4.878 4.350 0.003 0.000 0.289 194 T C 0.939 175.694 174.700 0.093 0.000 1.054 194 T CA -0.121 62.033 62.100 0.089 0.000 1.015 194 T CB 1.397 70.368 68.868 0.171 0.000 1.167 194 T HN 0.616 nan 8.240 nan 0.000 0.526 195 I N 1.219 121.887 120.570 0.164 0.000 2.394 195 I HA 0.188 4.360 4.170 0.003 0.000 0.251 195 I C 2.005 178.204 176.117 0.137 0.000 1.136 195 I CA 2.287 63.689 61.300 0.171 0.000 1.425 195 I CB -1.082 37.127 38.000 0.348 0.000 1.079 195 I HN 1.212 nan 8.210 nan 0.000 0.425 196 G N -0.813 108.078 108.800 0.152 0.000 3.909 196 G HA2 -0.331 3.630 3.960 0.003 0.000 0.218 196 G HA3 -0.331 3.630 3.960 0.003 0.000 0.218 196 G C 0.768 175.725 174.900 0.095 0.000 1.404 196 G CA 0.309 45.477 45.100 0.113 0.000 0.905 196 G HN 0.517 nan 8.290 nan 0.000 0.589 197 S N 3.930 119.677 115.700 0.078 0.000 2.563 197 S HA 0.441 4.913 4.470 0.003 0.000 0.284 197 S C -1.849 172.769 174.600 0.031 0.000 1.331 197 S CA -0.060 58.166 58.200 0.043 0.000 1.047 197 S CB 1.057 64.277 63.200 0.033 0.000 0.859 197 S HN 0.502 nan 8.310 nan 0.000 0.514 198 P HA 0.275 nan 4.420 nan 0.000 0.269 198 P C -0.975 176.271 177.300 -0.090 0.000 1.215 198 P CA -0.125 62.949 63.100 -0.043 0.000 0.780 198 P CB 0.355 32.020 31.700 -0.059 0.000 0.898 199 L N 1.442 122.580 121.223 -0.142 0.000 2.385 199 L HA 0.520 4.861 4.340 0.003 0.000 0.273 199 L C -0.692 175.880 176.870 -0.498 0.000 0.990 199 L CA -1.109 53.515 54.840 -0.359 0.000 0.821 199 L CB 2.200 43.995 42.059 -0.439 0.000 1.279 199 L HN 0.023 nan 8.230 nan 0.000 0.412 200 V N 3.061 122.624 119.914 -0.585 0.000 2.384 200 V HA 0.461 4.582 4.120 0.003 0.000 0.287 200 V C -0.557 175.196 176.094 -0.569 0.000 1.020 200 V CA -0.346 61.702 62.300 -0.421 0.000 0.850 200 V CB 1.445 33.132 31.823 -0.226 0.000 0.987 200 V HN 0.388 nan 8.190 nan 0.000 0.436 201 F N 6.596 126.485 119.950 -0.102 0.000 2.450 201 F HA 0.641 5.170 4.527 0.003 0.000 0.332 201 F C -1.860 173.836 175.800 -0.174 0.000 1.093 201 F CA -2.363 55.569 58.000 -0.112 0.000 1.003 201 F CB 1.961 40.941 39.000 -0.035 0.000 1.151 201 F HN 0.314 nan 8.300 nan 0.000 0.474 202 P HA 0.164 nan 4.420 nan 0.000 0.279 202 P C -1.291 175.946 177.300 -0.105 0.000 1.276 202 P CA -0.826 62.173 63.100 -0.168 0.000 0.801 202 P CB 0.805 32.335 31.700 -0.283 0.000 1.127 203 K N 0.091 120.415 120.400 -0.128 0.000 2.436 203 K HA 0.011 4.332 4.320 0.003 0.000 0.275 203 K C 0.002 176.498 176.600 -0.174 0.000 0.999 203 K CA 0.139 56.288 56.287 -0.229 0.000 0.980 203 K CB -0.349 31.925 32.500 -0.376 0.000 0.919 203 K HN 0.540 nan 8.250 nan 0.000 0.484 204 H N -1.466 117.649 119.070 0.075 0.000 3.844 204 H HA -0.161 4.397 4.556 0.003 0.000 0.156 204 H C -0.539 174.908 175.328 0.198 0.000 0.843 204 H CA 1.050 57.164 56.048 0.111 0.000 1.249 204 H CB -1.790 28.035 29.762 0.105 0.000 0.886 204 H HN 0.841 nan 8.280 nan 0.000 0.444 205 H N 0.691 119.816 119.070 0.092 0.000 2.646 205 H HA 0.402 4.959 4.556 0.002 0.000 0.325 205 H C 0.110 175.404 175.328 -0.057 0.000 1.075 205 H CA -0.314 55.761 56.048 0.045 0.000 1.421 205 H CB 1.473 31.306 29.762 0.119 0.000 1.461 205 H HN -0.145 nan 8.280 nan 0.000 0.525 206 V N 5.625 125.515 119.914 -0.040 0.000 2.347 206 V HA 0.101 4.222 4.120 0.003 0.000 0.280 206 V C -0.052 175.918 176.094 -0.207 0.000 1.021 206 V CA -0.626 61.613 62.300 -0.102 0.000 0.847 206 V CB 1.472 33.253 31.823 -0.070 0.000 0.990 206 V HN 0.442 nan 8.190 nan 0.000 0.444 207 V N 4.254 124.011 119.914 -0.262 0.000 2.370 207 V HA 0.490 4.612 4.120 0.003 0.000 0.279 207 V C 0.259 176.255 176.094 -0.163 0.000 1.029 207 V CA -0.123 62.003 62.300 -0.291 0.000 0.870 207 V CB 1.694 33.239 31.823 -0.463 0.000 0.984 207 V HN 0.836 nan 8.190 nan 0.000 0.451 208 S N 5.866 121.468 115.700 -0.164 0.000 2.473 208 S HA 0.755 5.227 4.470 0.003 0.000 0.307 208 S C -0.846 173.655 174.600 -0.164 0.000 1.094 208 S CA -0.614 57.479 58.200 -0.178 0.000 1.070 208 S CB 0.713 63.816 63.200 -0.161 0.000 1.019 208 S HN 0.570 nan 8.310 nan 0.000 0.480 209 L N 4.591 125.695 121.223 -0.200 0.000 2.307 209 L HA 0.572 4.913 4.340 0.003 0.000 0.284 209 L C -0.280 176.466 176.870 -0.207 0.000 1.023 209 L CA -0.612 54.116 54.840 -0.186 0.000 0.810 209 L CB 1.642 43.585 42.059 -0.193 0.000 1.231 209 L HN 0.608 nan 8.230 nan 0.000 0.423 210 Q N 3.705 123.409 119.800 -0.160 0.000 2.356 210 Q HA 0.468 4.809 4.340 0.003 0.000 0.270 210 Q C -2.542 173.428 176.000 -0.049 0.000 1.058 210 Q CA -2.045 53.695 55.803 -0.105 0.000 0.802 210 Q CB 2.584 31.268 28.738 -0.091 0.000 1.303 210 Q HN 0.322 nan 8.270 nan 0.000 0.444 211 P HA 0.003 nan 4.420 nan 0.000 0.272 211 P C -0.164 177.173 177.300 0.061 0.000 1.223 211 P CA -0.158 63.044 63.100 0.171 0.000 0.784 211 P CB 0.944 32.814 31.700 0.282 0.000 0.923 212 V N 1.278 121.212 119.914 0.034 0.000 2.922 212 V HA 0.030 4.152 4.120 0.003 0.000 0.242 212 V C 1.128 177.223 176.094 0.002 0.000 1.094 212 V CA 1.425 63.726 62.300 0.002 0.000 1.106 212 V CB -0.718 31.085 31.823 -0.032 0.000 0.799 212 V HN 0.483 nan 8.190 nan 0.000 0.474 213 N N -0.743 117.955 118.700 -0.003 0.000 1.828 213 N HA 0.188 4.930 4.740 0.003 0.000 0.179 213 N C -0.548 174.947 175.510 -0.025 0.000 1.289 213 N CA -0.220 52.819 53.050 -0.018 0.000 1.010 213 N CB 0.133 38.602 38.487 -0.031 0.000 1.248 213 N HN 0.133 nan 8.380 nan 0.000 0.352 214 D N 0.353 120.719 120.400 -0.057 0.000 3.666 214 D HA -0.144 4.498 4.640 0.003 0.000 0.220 214 D C -0.791 175.375 176.300 -0.224 0.000 1.105 214 D CA 0.801 54.723 54.000 -0.130 0.000 1.111 214 D CB -0.167 40.557 40.800 -0.127 0.000 0.790 214 D HN 0.402 nan 8.370 nan 0.000 0.389 215 K N 1.081 121.324 120.400 -0.261 0.000 2.469 215 K HA 0.134 4.456 4.320 0.003 0.000 0.204 215 K C -0.564 175.797 176.600 -0.399 0.000 1.047 215 K CA -0.516 55.629 56.287 -0.237 0.000 1.072 215 K CB 0.820 33.322 32.500 0.004 0.000 0.863 215 K HN 0.164 nan 8.250 nan 0.000 0.530 216 D N 0.992 121.048 120.400 -0.574 0.000 2.280 216 D HA 0.316 4.958 4.640 0.003 0.000 0.236 216 D C -0.697 175.254 176.300 -0.580 0.000 1.082 216 D CA -0.051 53.730 54.000 -0.365 0.000 0.834 216 D CB 0.635 41.340 40.800 -0.158 0.000 1.100 216 D HN -0.099 nan 8.370 nan 0.000 0.486 217 F N 0.462 120.508 119.950 0.159 0.000 2.565 217 F HA 0.277 4.807 4.527 0.005 0.000 0.313 217 F C 0.477 176.366 175.800 0.148 0.000 1.091 217 F CA -1.214 56.886 58.000 0.167 0.000 0.915 217 F CB 1.639 40.749 39.000 0.183 0.000 1.208 217 F HN -0.051 nan 8.300 nan 0.000 0.453 218 Q N 2.919 122.886 119.800 0.278 0.000 2.323 218 Q HA 0.492 4.834 4.340 0.003 0.000 0.257 218 Q C -1.145 174.955 176.000 0.167 0.000 1.022 218 Q CA 0.360 56.271 55.803 0.179 0.000 0.919 218 Q CB 0.306 29.099 28.738 0.092 0.000 1.220 218 Q HN 0.545 nan 8.270 nan 0.000 0.427 219 I N 2.787 123.476 120.570 0.198 0.000 2.404 219 I HA 0.360 4.531 4.170 0.003 0.000 0.293 219 I C -0.188 175.950 176.117 0.035 0.000 0.992 219 I CA -0.787 60.570 61.300 0.096 0.000 1.149 219 I CB 1.770 39.777 38.000 0.013 0.000 1.315 219 I HN 0.612 nan 8.210 nan 0.000 0.446 220 S N 5.730 121.428 115.700 -0.003 0.000 2.501 220 S HA 0.758 5.230 4.470 0.003 0.000 0.301 220 S C -0.765 173.812 174.600 -0.039 0.000 1.096 220 S CA -0.598 57.585 58.200 -0.028 0.000 1.063 220 S CB 2.038 65.233 63.200 -0.009 0.000 1.042 220 S HN 0.330 nan 8.310 nan 0.000 0.494 221 V N 3.794 123.670 119.914 -0.064 0.000 2.398 221 V HA 0.368 4.489 4.120 0.003 0.000 0.282 221 V C -0.280 175.822 176.094 0.014 0.000 1.014 221 V CA -0.398 61.892 62.300 -0.017 0.000 0.838 221 V CB 0.306 32.083 31.823 -0.077 0.000 1.018 221 V HN 1.131 nan 8.190 nan 0.000 0.432 222 D N 1.941 122.392 120.400 0.086 0.000 3.771 222 D HA -0.352 4.290 4.640 0.003 0.000 0.145 222 D C 1.284 177.628 176.300 0.073 0.000 0.892 222 D CA 2.339 56.413 54.000 0.122 0.000 1.080 222 D CB -0.367 40.569 40.800 0.227 0.000 0.498 222 D HN 0.831 nan 8.370 nan 0.000 0.499 223 H N 0.243 119.307 119.070 -0.010 0.000 2.448 223 H HA 0.185 4.745 4.556 0.006 0.000 0.292 223 H C 0.873 176.173 175.328 -0.045 0.000 1.035 223 H CA 0.482 56.520 56.048 -0.017 0.000 1.349 223 H CB -0.033 29.732 29.762 0.005 0.000 1.425 223 H HN 0.167 nan 8.280 nan 0.000 0.539 224 L N 1.296 122.524 121.223 0.009 0.000 2.559 224 L HA 0.127 4.469 4.340 0.003 0.000 0.274 224 L C -0.325 176.499 176.870 -0.075 0.000 1.205 224 L CA 0.632 55.453 54.840 -0.032 0.000 0.907 224 L CB 0.610 42.627 42.059 -0.069 0.000 1.153 224 L HN 0.104 nan 8.230 nan 0.000 0.490 225 S N 6.190 121.850 115.700 -0.067 0.000 2.733 225 S HA 0.704 5.176 4.470 0.003 0.000 0.294 225 S C -0.820 173.762 174.600 -0.030 0.000 1.149 225 S CA -0.664 57.503 58.200 -0.056 0.000 1.034 225 S CB 0.331 63.483 63.200 -0.081 0.000 1.015 225 S HN 0.518 nan 8.310 nan 0.000 0.486 226 I N 4.314 124.881 120.570 -0.004 0.000 2.533 226 I HA 0.392 4.564 4.170 0.003 0.000 0.290 226 I C -0.873 175.242 176.117 -0.003 0.000 1.056 226 I CA -1.059 60.211 61.300 -0.049 0.000 1.057 226 I CB 1.981 39.900 38.000 -0.136 0.000 1.240 226 I HN 0.456 nan 8.210 nan 0.000 0.423 227 L N 6.810 128.008 121.223 -0.041 0.000 2.325 227 L HA 0.310 4.652 4.340 0.003 0.000 0.284 227 L C -0.636 176.215 176.870 -0.032 0.000 1.089 227 L CA 0.417 55.272 54.840 0.026 0.000 0.836 227 L CB -0.261 41.807 42.059 0.015 0.000 1.184 227 L HN 0.405 nan 8.230 nan 0.000 0.444 228 H N 4.525 123.688 119.070 0.154 0.000 2.473 228 H HA 0.593 5.153 4.556 0.007 0.000 0.327 228 H C -0.398 175.054 175.328 0.207 0.000 1.105 228 H CA -0.335 55.852 56.048 0.231 0.000 1.280 228 H CB 0.931 30.877 29.762 0.307 0.000 1.450 228 H HN 0.521 nan 8.280 nan 0.000 0.492 229 R N 1.349 122.025 120.500 0.293 0.000 2.664 229 R HA 0.195 4.536 4.340 0.003 0.000 0.286 229 R C -0.634 175.826 176.300 0.267 0.000 0.967 229 R CA -0.859 55.353 56.100 0.186 0.000 0.933 229 R CB 1.373 31.718 30.300 0.076 0.000 1.146 229 R HN 0.856 nan 8.270 nan 0.000 0.468 230 D N 0.718 121.225 120.400 0.178 0.000 2.705 230 D HA -0.145 4.496 4.640 0.003 0.000 0.240 230 D C -1.107 175.365 176.300 0.285 0.000 1.137 230 D CA 0.431 54.543 54.000 0.188 0.000 0.677 230 D CB -0.483 40.409 40.800 0.153 0.000 1.049 230 D HN 0.146 nan 8.370 nan 0.000 0.427 231 V N 0.652 120.718 119.914 0.254 0.000 2.583 231 V HA 0.550 4.672 4.120 0.003 0.000 0.287 231 V C 1.644 177.810 176.094 0.121 0.000 1.051 231 V CA 1.030 63.431 62.300 0.168 0.000 1.010 231 V CB 1.109 33.103 31.823 0.286 0.000 0.988 231 V HN 0.506 nan 8.190 nan 0.000 0.478 232 Q N 3.410 123.215 119.800 0.007 0.000 2.394 232 Q HA 0.305 4.647 4.340 0.003 0.000 0.218 232 Q C 0.785 176.759 176.000 -0.044 0.000 0.907 232 Q CA 0.863 56.669 55.803 0.005 0.000 0.919 232 Q CB 0.485 29.221 28.738 -0.004 0.000 1.051 232 Q HN 0.807 nan 8.270 nan 0.000 0.538 233 E N -1.338 118.790 120.200 -0.121 0.000 2.375 233 E HA 0.617 4.969 4.350 0.003 0.000 0.280 233 E C -1.821 174.621 176.600 -0.263 0.000 0.972 233 E CA -0.655 55.641 56.400 -0.173 0.000 0.782 233 E CB 2.076 31.684 29.700 -0.153 0.000 1.229 233 E HN 0.386 nan 8.360 nan 0.000 0.439 234 I N 2.537 122.916 120.570 -0.320 0.000 2.466 234 I HA 0.476 4.648 4.170 0.003 0.000 0.289 234 I C -0.414 175.404 176.117 -0.500 0.000 1.026 234 I CA -0.600 60.438 61.300 -0.437 0.000 1.078 234 I CB 1.964 39.659 38.000 -0.509 0.000 1.249 234 I HN 0.214 nan 8.210 nan 0.000 0.429 235 R N 5.079 125.275 120.500 -0.506 0.000 2.439 235 R HA 0.542 4.884 4.340 0.003 0.000 0.310 235 R C -1.788 174.252 176.300 -0.433 0.000 0.955 235 R CA -0.594 55.268 56.100 -0.398 0.000 0.853 235 R CB 1.166 31.331 30.300 -0.226 0.000 1.171 235 R HN 0.406 nan 8.270 nan 0.000 0.449 236 Y N 2.526 122.744 120.300 -0.135 0.000 2.360 236 Y HA 0.358 4.908 4.550 0.000 0.000 0.337 236 Y C 0.051 175.878 175.900 -0.123 0.000 1.039 236 Y CA -0.611 57.414 58.100 -0.125 0.000 1.109 236 Y CB 1.692 40.055 38.460 -0.162 0.000 1.201 236 Y HN 0.547 nan 8.280 nan 0.000 0.458 237 E N -0.298 119.962 120.200 0.101 0.000 2.388 237 E HA 0.423 4.774 4.350 0.003 0.000 0.280 237 E C -1.874 174.742 176.600 0.027 0.000 1.019 237 E CA -1.072 55.348 56.400 0.034 0.000 0.806 237 E CB 1.575 31.285 29.700 0.017 0.000 1.246 237 E HN 0.245 nan 8.360 nan 0.000 0.443 238 V N 2.043 121.954 119.914 -0.006 0.000 2.509 238 V HA -0.018 4.104 4.120 0.003 0.000 0.297 238 V C 0.773 176.850 176.094 -0.027 0.000 1.014 238 V CA 0.491 62.774 62.300 -0.028 0.000 1.127 238 V CB 0.687 32.469 31.823 -0.068 0.000 0.925 238 V HN 0.717 nan 8.190 nan 0.000 0.480 239 S N 4.472 120.172 115.700 0.001 0.000 2.573 239 S HA 0.320 4.792 4.470 0.003 0.000 0.277 239 S C 1.355 175.953 174.600 -0.003 0.000 1.346 239 S CA -0.008 58.200 58.200 0.014 0.000 1.034 239 S CB 1.229 64.454 63.200 0.041 0.000 0.879 239 S HN 0.984 nan 8.310 nan 0.000 0.528 240 A N 4.111 126.938 122.820 0.012 0.000 2.067 240 A HA 0.152 4.474 4.320 0.003 0.000 0.217 240 A C 0.792 178.393 177.584 0.029 0.000 1.156 240 A CA 0.628 52.676 52.037 0.018 0.000 0.683 240 A CB -0.202 18.819 19.000 0.035 0.000 0.808 240 A HN 0.805 nan 8.150 nan 0.000 0.455 241 K N 0.685 121.105 120.400 0.033 0.000 2.098 241 K HA 0.506 4.827 4.320 0.003 0.000 0.261 241 K C -0.770 175.839 176.600 0.015 0.000 0.987 241 K CA -0.267 56.043 56.287 0.039 0.000 0.916 241 K CB 1.052 33.582 32.500 0.051 0.000 1.039 241 K HN 0.124 nan 8.250 nan 0.000 0.455 242 K N 1.641 122.021 120.400 -0.034 0.000 2.426 242 K HA 0.376 4.697 4.320 0.003 0.000 0.251 242 K C -0.691 175.734 176.600 -0.291 0.000 0.941 242 K CA -0.838 55.368 56.287 -0.133 0.000 0.808 242 K CB 2.375 34.777 32.500 -0.164 0.000 1.265 242 K HN 0.536 nan 8.250 nan 0.000 0.432 243 I N 2.982 123.412 120.570 -0.233 0.000 2.441 243 I HA 0.108 4.280 4.170 0.003 0.000 0.287 243 I C -0.429 175.398 176.117 -0.484 0.000 1.049 243 I CA -0.339 60.772 61.300 -0.316 0.000 1.381 243 I CB 0.391 38.141 38.000 -0.415 0.000 1.409 243 I HN 0.503 nan 8.210 nan 0.000 0.523 244 H N 7.529 126.548 119.070 -0.085 0.000 2.467 244 H HA 0.332 4.889 4.556 0.003 0.000 0.326 244 H C -1.191 174.041 175.328 -0.161 0.000 1.094 244 H CA -0.274 55.754 56.048 -0.034 0.000 1.253 244 H CB 1.118 30.913 29.762 0.055 0.000 1.439 244 H HN 0.424 nan 8.280 nan 0.000 0.479 245 F N 0.630 120.688 119.950 0.180 0.000 2.450 245 F HA 0.466 4.994 4.527 0.002 0.000 0.332 245 F C 0.592 176.475 175.800 0.138 0.000 1.093 245 F CA -0.969 57.126 58.000 0.158 0.000 1.003 245 F CB 1.409 40.413 39.000 0.007 0.000 1.151 245 F HN 0.530 nan 8.300 nan 0.000 0.474 246 A N 4.524 127.508 122.820 0.272 0.000 2.320 246 A HA 0.818 5.140 4.320 0.003 0.000 0.287 246 A C -0.165 177.497 177.584 0.130 0.000 1.181 246 A CA -0.541 51.513 52.037 0.029 0.000 0.831 246 A CB 0.345 19.106 19.000 -0.397 0.000 1.102 246 A HN 0.755 nan 8.150 nan 0.000 0.513 247 R N 1.425 121.934 120.500 0.015 0.000 2.680 247 R HA 0.726 5.068 4.340 0.003 0.000 0.269 247 R C -0.992 175.353 176.300 0.075 0.000 1.026 247 R CA -0.501 55.719 56.100 0.200 0.000 0.889 247 R CB 1.367 31.793 30.300 0.210 0.000 1.241 247 R HN 0.922 nan 8.270 nan 0.000 0.463 248 F N -0.300 119.810 119.950 0.267 0.000 1.734 248 F HA -0.094 4.435 4.527 0.002 0.000 0.262 248 F C -0.363 175.568 175.800 0.220 0.000 1.261 248 F CA -0.321 57.871 58.000 0.320 0.000 1.247 248 F CB 0.135 39.453 39.000 0.530 0.000 2.056 248 F HN 0.507 nan 8.300 nan 0.000 0.108 249 R N 0.245 120.937 120.500 0.321 0.000 2.752 249 R HA 0.604 4.946 4.340 0.003 0.000 0.271 249 R C -1.058 175.308 176.300 0.111 0.000 1.026 249 R CA -0.576 55.609 56.100 0.140 0.000 0.901 249 R CB 1.651 31.952 30.300 0.003 0.000 1.243 249 R HN -0.047 nan 8.270 nan 0.000 0.463 250 S N 0.684 116.437 115.700 0.089 0.000 2.488 250 S HA 0.339 4.811 4.470 0.003 0.000 0.278 250 S C -1.100 173.597 174.600 0.161 0.000 1.259 250 S CA -0.290 57.977 58.200 0.113 0.000 1.061 250 S CB -0.076 63.180 63.200 0.093 0.000 0.910 250 S HN 0.428 nan 8.310 nan 0.000 0.491 251 F N 7.793 127.721 119.950 -0.038 0.000 2.872 251 F HA 0.446 4.974 4.527 0.003 0.000 0.365 251 F C -2.698 173.086 175.800 -0.026 0.000 1.296 251 F CA -2.594 55.362 58.000 -0.072 0.000 1.199 251 F CB 0.708 39.616 39.000 -0.153 0.000 1.687 251 F HN 0.378 nan 8.300 nan 0.000 0.604 252 P HA 0.029 nan 4.420 nan 0.000 0.265 252 P C 1.171 178.387 177.300 -0.140 0.000 1.193 252 P CA 0.143 63.255 63.100 0.021 0.000 0.765 252 P CB 0.478 32.252 31.700 0.123 0.000 0.823 253 F N 2.370 122.155 119.950 -0.275 0.000 2.085 253 F HA -0.241 4.287 4.527 0.002 0.000 0.299 253 F C 1.594 177.224 175.800 -0.283 0.000 1.096 253 F CA 1.666 59.416 58.000 -0.417 0.000 1.227 253 F CB -0.615 37.966 39.000 -0.699 0.000 0.983 253 F HN 0.379 nan 8.300 nan 0.000 0.482 254 W N 0.050 121.405 121.300 0.091 0.000 2.402 254 W HA -0.089 4.572 4.660 0.003 0.000 0.286 254 W C 2.749 179.230 176.519 -0.063 0.000 1.221 254 W CA 0.966 58.316 57.345 0.009 0.000 1.257 254 W CB -0.502 29.028 29.460 0.116 0.000 1.120 254 W HN -0.075 nan 8.180 nan 0.000 0.551 255 R N 1.085 121.640 120.500 0.092 0.000 2.066 255 R HA -0.118 4.224 4.340 0.003 0.000 0.232 255 R C 2.350 178.600 176.300 -0.082 0.000 1.131 255 R CA 1.364 57.492 56.100 0.047 0.000 0.955 255 R CB -0.412 29.954 30.300 0.109 0.000 0.851 255 R HN 0.045 nan 8.270 nan 0.000 0.432 256 R N -0.007 120.180 120.500 -0.521 0.000 2.119 256 R HA -0.157 4.184 4.340 0.003 0.000 0.246 256 R C 2.112 178.054 176.300 -0.598 0.000 1.146 256 R CA 2.003 57.608 56.100 -0.825 0.000 0.962 256 R CB -0.291 29.353 30.300 -1.093 0.000 0.863 256 R HN 0.169 nan 8.270 nan 0.000 0.442 257 V N 0.205 119.957 119.914 -0.269 0.000 2.358 257 V HA -0.254 3.868 4.120 0.003 0.000 0.246 257 V C 2.429 178.653 176.094 0.218 0.000 1.047 257 V CA 2.007 64.400 62.300 0.156 0.000 1.035 257 V CB -0.770 31.167 31.823 0.191 0.000 0.658 257 V HN 0.507 nan 8.190 nan 0.000 0.452 258 H N 0.423 119.532 119.070 0.065 0.000 2.321 258 H HA -0.169 4.389 4.556 0.003 0.000 0.300 258 H C 2.046 177.377 175.328 0.005 0.000 1.087 258 H CA 2.100 58.191 56.048 0.072 0.000 1.319 258 H CB -0.150 29.650 29.762 0.064 0.000 1.379 258 H HN 0.376 nan 8.280 nan 0.000 0.501 259 D N 0.113 120.551 120.400 0.063 0.000 2.123 259 D HA -0.110 4.532 4.640 0.003 0.000 0.196 259 D C 2.362 178.529 176.300 -0.222 0.000 0.992 259 D CA 1.429 55.404 54.000 -0.041 0.000 0.833 259 D CB -0.229 40.599 40.800 0.046 0.000 0.954 259 D HN 0.287 nan 8.370 nan 0.000 0.455 260 S N -1.075 114.401 115.700 -0.373 0.000 2.414 260 S HA 0.045 4.517 4.470 0.003 0.000 0.227 260 S C 1.454 175.673 174.600 -0.635 0.000 1.022 260 S CA 0.444 58.285 58.200 -0.598 0.000 0.958 260 S CB 0.058 62.695 63.200 -0.939 0.000 0.797 260 S HN 0.248 nan 8.310 nan 0.000 0.493 261 F N -0.440 119.478 119.950 -0.054 0.000 2.711 261 F HA 0.365 4.893 4.527 0.002 0.000 0.296 261 F C 1.609 177.352 175.800 -0.095 0.000 1.096 261 F CA -0.151 57.828 58.000 -0.036 0.000 1.280 261 F CB 0.265 39.274 39.000 0.015 0.000 1.060 261 F HN 0.098 nan 8.300 nan 0.000 0.608 262 I N -0.672 119.855 120.570 -0.071 0.000 2.962 262 I HA 0.101 4.272 4.170 0.003 0.000 0.246 262 I C 0.764 176.741 176.117 -0.234 0.000 1.091 262 I CA 0.904 62.097 61.300 -0.178 0.000 1.469 262 I CB -0.377 37.457 38.000 -0.276 0.000 1.324 262 I HN 0.062 nan 8.210 nan 0.000 0.461 263 E N 0.000 119.956 120.200 -0.407 0.000 2.725 263 E HA 0.000 4.352 4.350 0.003 0.000 0.291 263 E CA 0.000 56.277 56.400 -0.205 0.000 0.976 263 E CB 0.000 29.640 29.700 -0.099 0.000 0.812 263 E HN 0.000 nan 8.360 nan 0.000 0.440