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 2fxf_1_A DATA FIRST_RESID 3 DATA SEQUENCE KFVIRPATAA DCSDILRLIK ELAKYEYMEE QVILTEKDLL EDGFGEHPFY DATA SEQUENCE HCLVAEVPKE HWTPEGHSIV GFAMYYFTYD PWIGKLLYLE DFFVMSDYRG DATA SEQUENCE FGIGSEILKN LSQVAMRCRC SSMHFLVAEW NEPSINFYKR RGASDLXXXX DATA SEQUENCE XWRLFKIDKE YLLKMATEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.671 176.600 0.118 0.000 0.988 3 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 3 K CB 0.000 nan 32.500 nan 0.000 1.064 4 F N -1.457 118.512 119.950 0.031 0.000 2.765 4 F HA 0.717 5.245 4.527 0.002 0.000 0.313 4 F C -0.900 174.941 175.800 0.068 0.000 1.136 4 F CA -1.087 56.953 58.000 0.067 0.000 0.952 4 F CB 0.473 39.521 39.000 0.080 0.000 1.268 4 F HN 0.659 nan 8.300 nan 0.000 0.441 5 V N 1.149 121.247 119.914 0.307 0.000 2.680 5 V HA 0.794 4.916 4.120 0.002 0.000 0.309 5 V C -0.901 175.377 176.094 0.307 0.000 1.052 5 V CA -0.824 61.602 62.300 0.211 0.000 0.908 5 V CB 1.816 33.716 31.823 0.128 0.000 1.001 5 V HN 0.809 nan 8.190 nan 0.000 0.431 6 I N 4.659 125.386 120.570 0.262 0.000 2.359 6 I HA 0.710 4.881 4.170 0.002 0.000 0.294 6 I C 0.283 176.497 176.117 0.161 0.000 0.987 6 I CA -0.184 61.248 61.300 0.221 0.000 1.225 6 I CB 1.304 39.434 38.000 0.218 0.000 1.366 6 I HN 1.043 nan 8.210 nan 0.000 0.466 7 R N 5.021 125.615 120.500 0.158 0.000 2.764 7 R HA 0.713 5.055 4.340 0.002 0.000 0.270 7 R C -3.172 173.225 176.300 0.161 0.000 1.014 7 R CA -1.900 54.284 56.100 0.140 0.000 0.904 7 R CB 0.914 31.289 30.300 0.126 0.000 1.236 7 R HN 0.141 nan 8.270 nan 0.000 0.466 8 P HA 0.029 nan 4.420 nan 0.000 0.266 8 P C -0.502 176.922 177.300 0.206 0.000 1.195 8 P CA 0.093 63.309 63.100 0.192 0.000 0.768 8 P CB 0.679 32.481 31.700 0.171 0.000 0.838 9 A N 2.850 125.829 122.820 0.265 0.000 2.466 9 A HA 0.451 4.773 4.320 0.002 0.000 0.238 9 A C 0.681 178.432 177.584 0.278 0.000 1.074 9 A CA 0.430 52.636 52.037 0.283 0.000 0.774 9 A CB -0.477 18.777 19.000 0.424 0.000 1.015 9 A HN 0.623 nan 8.150 nan 0.000 0.498 10 T N -2.218 112.378 114.554 0.070 0.000 2.940 10 T HA 0.617 4.969 4.350 0.002 0.000 0.288 10 T C 1.052 175.304 174.700 -0.747 0.000 1.045 10 T CA -0.066 61.944 62.100 -0.149 0.000 1.018 10 T CB 1.464 70.277 68.868 -0.092 0.000 1.151 10 T HN 1.364 nan 8.240 nan 0.000 0.529 11 A N 0.630 122.777 122.820 -1.121 0.000 2.024 11 A HA 0.205 4.527 4.320 0.002 0.000 0.220 11 A C 2.438 179.692 177.584 -0.549 0.000 1.164 11 A CA 1.749 53.013 52.037 -1.289 0.000 0.643 11 A CB -1.429 17.170 19.000 -0.670 0.000 0.806 11 A HN 1.311 nan 8.150 nan 0.000 0.451 12 A N -0.514 122.107 122.820 -0.331 0.000 2.168 12 A HA -0.039 4.282 4.320 0.002 0.000 0.215 12 A C 1.274 178.772 177.584 -0.144 0.000 1.152 12 A CA 1.323 53.253 52.037 -0.179 0.000 0.716 12 A CB -0.267 18.665 19.000 -0.115 0.000 0.794 12 A HN 0.429 nan 8.150 nan 0.000 0.465 13 D N -1.069 119.232 120.400 -0.164 0.000 2.340 13 D HA 0.026 4.668 4.640 0.002 0.000 0.220 13 D C 1.427 177.687 176.300 -0.066 0.000 1.039 13 D CA 0.204 54.153 54.000 -0.085 0.000 0.866 13 D CB -0.329 40.458 40.800 -0.021 0.000 0.913 13 D HN 0.419 nan 8.370 nan 0.000 0.523 14 C N 0.953 120.204 119.300 -0.081 0.000 2.422 14 C HA -0.143 4.318 4.460 0.002 0.000 0.279 14 C C 2.968 177.930 174.990 -0.046 0.000 1.305 14 C CA 1.411 60.427 59.018 -0.003 0.000 1.757 14 C CB -0.892 26.869 27.740 0.035 0.000 1.962 14 C HN 0.434 nan 8.230 nan 0.000 0.499 15 S N 0.869 116.528 115.700 -0.069 0.000 2.383 15 S HA -0.167 4.305 4.470 0.002 0.000 0.227 15 S C 1.347 175.860 174.600 -0.146 0.000 1.026 15 S CA 1.674 59.822 58.200 -0.086 0.000 0.981 15 S CB -0.504 62.657 63.200 -0.064 0.000 0.818 15 S HN 0.620 nan 8.310 nan 0.000 0.472 16 D N 1.720 122.026 120.400 -0.158 0.000 2.117 16 D HA 0.017 4.658 4.640 0.002 0.000 0.198 16 D C 2.000 178.118 176.300 -0.304 0.000 0.982 16 D CA 1.266 55.124 54.000 -0.236 0.000 0.828 16 D CB -0.231 40.461 40.800 -0.180 0.000 0.967 16 D HN 0.448 nan 8.370 nan 0.000 0.464 17 I N 0.795 121.218 120.570 -0.245 0.000 2.179 17 I HA -0.257 3.914 4.170 0.002 0.000 0.242 17 I C 2.477 178.340 176.117 -0.423 0.000 1.088 17 I CA 0.583 61.659 61.300 -0.374 0.000 1.357 17 I CB -0.145 37.805 38.000 -0.084 0.000 1.051 17 I HN -0.009 nan 8.210 nan 0.000 0.409 18 L N 1.036 122.110 121.223 -0.248 0.000 2.046 18 L HA -0.191 4.150 4.340 0.002 0.000 0.208 18 L C 2.645 179.363 176.870 -0.253 0.000 1.077 18 L CA 1.714 56.428 54.840 -0.209 0.000 0.747 18 L CB -0.693 41.290 42.059 -0.127 0.000 0.896 18 L HN 0.105 nan 8.230 nan 0.000 0.432 19 R N -0.639 119.697 120.500 -0.274 0.000 2.083 19 R HA -0.176 4.165 4.340 0.002 0.000 0.237 19 R C 2.198 178.287 176.300 -0.352 0.000 1.137 19 R CA 2.109 58.038 56.100 -0.286 0.000 0.951 19 R CB -0.390 29.714 30.300 -0.326 0.000 0.851 19 R HN 0.464 nan 8.270 nan 0.000 0.434 20 L N 0.195 121.127 121.223 -0.485 0.000 2.240 20 L HA -0.063 4.278 4.340 0.002 0.000 0.211 20 L C 2.366 178.878 176.870 -0.598 0.000 1.106 20 L CA 0.563 55.051 54.840 -0.586 0.000 0.793 20 L CB -0.215 41.396 42.059 -0.746 0.000 0.927 20 L HN 0.261 nan 8.230 nan 0.000 0.446 21 I N 0.136 120.394 120.570 -0.520 0.000 2.226 21 I HA -0.314 3.857 4.170 0.002 0.000 0.245 21 I C 2.483 178.486 176.117 -0.189 0.000 1.100 21 I CA 1.538 62.736 61.300 -0.171 0.000 1.374 21 I CB -0.154 37.783 38.000 -0.106 0.000 1.057 21 I HN 0.200 nan 8.210 nan 0.000 0.413 22 K N 0.249 120.511 120.400 -0.231 0.000 2.103 22 K HA -0.130 4.191 4.320 0.002 0.000 0.204 22 K C 2.044 178.501 176.600 -0.239 0.000 1.052 22 K CA 0.975 57.151 56.287 -0.184 0.000 0.945 22 K CB -0.078 32.332 32.500 -0.150 0.000 0.722 22 K HN 0.284 nan 8.250 nan 0.000 0.443 23 E N 0.862 120.836 120.200 -0.375 0.000 2.058 23 E HA -0.232 4.119 4.350 0.002 0.000 0.194 23 E C 2.050 178.215 176.600 -0.724 0.000 0.997 23 E CA 1.141 57.222 56.400 -0.531 0.000 0.801 23 E CB -0.127 29.130 29.700 -0.738 0.000 0.746 23 E HN 0.121 nan 8.360 nan 0.000 0.450 24 L N 0.852 121.519 121.223 -0.927 0.000 2.046 24 L HA -0.101 4.241 4.340 0.002 0.000 0.208 24 L C 2.214 179.036 176.870 -0.080 0.000 1.077 24 L CA 2.023 56.564 54.840 -0.499 0.000 0.747 24 L CB -0.574 41.361 42.059 -0.206 0.000 0.896 24 L HN 0.008 nan 8.230 nan 0.000 0.432 25 A N -0.542 122.231 122.820 -0.079 0.000 1.933 25 A HA -0.257 4.064 4.320 0.002 0.000 0.218 25 A C 2.448 180.028 177.584 -0.007 0.000 1.175 25 A CA 1.882 53.922 52.037 0.006 0.000 0.628 25 A CB -0.632 18.364 19.000 -0.007 0.000 0.814 25 A HN 0.518 nan 8.150 nan 0.000 0.444 26 K N -1.572 118.791 120.400 -0.062 0.000 2.063 26 K HA -0.230 4.091 4.320 0.002 0.000 0.208 26 K C 1.904 178.421 176.600 -0.138 0.000 1.048 26 K CA 1.867 58.107 56.287 -0.078 0.000 0.928 26 K CB -0.415 32.041 32.500 -0.073 0.000 0.713 26 K HN 0.550 nan 8.250 nan 0.000 0.442 27 Y N 1.526 121.721 120.300 -0.174 0.000 2.256 27 Y HA -0.176 4.375 4.550 0.002 0.000 0.288 27 Y C 1.061 176.792 175.900 -0.281 0.000 1.155 27 Y CA 1.869 59.874 58.100 -0.159 0.000 1.203 27 Y CB 0.214 38.733 38.460 0.097 0.000 0.980 27 Y HN 0.201 nan 8.280 nan 0.000 0.530 28 E N -1.225 119.009 120.200 0.056 0.000 2.465 28 E HA -0.033 4.319 4.350 0.002 0.000 0.191 28 E C -0.684 175.981 176.600 0.109 0.000 1.053 28 E CA 0.304 56.852 56.400 0.246 0.000 0.869 28 E CB 0.041 29.969 29.700 0.380 0.000 0.977 28 E HN 0.615 nan 8.360 nan 0.000 0.483 29 Y N -1.496 118.814 120.300 0.018 0.000 4.569 29 Y HA -0.264 4.288 4.550 0.002 0.000 0.237 29 Y C 0.621 176.519 175.900 -0.003 0.000 1.090 29 Y CA 0.656 58.722 58.100 -0.056 0.000 2.052 29 Y CB -2.419 35.947 38.460 -0.156 0.000 1.621 29 Y HN 0.159 nan 8.280 nan 0.000 0.682 30 M N -0.844 118.816 119.600 0.101 0.000 3.017 30 M HA 0.124 4.605 4.480 0.002 0.000 0.423 30 M C 1.387 177.712 176.300 0.043 0.000 1.395 30 M CA 0.054 55.406 55.300 0.087 0.000 0.816 30 M CB 0.641 33.311 32.600 0.117 0.000 1.440 30 M HN 0.280 nan 8.290 nan 0.000 0.506 31 E N 1.849 122.058 120.200 0.016 0.000 2.204 31 E HA -0.216 4.135 4.350 0.002 0.000 0.195 31 E C 1.775 178.372 176.600 -0.005 0.000 0.990 31 E CA 1.526 57.920 56.400 -0.009 0.000 0.821 31 E CB 0.371 30.054 29.700 -0.028 0.000 0.750 31 E HN 0.533 nan 8.360 nan 0.000 0.477 32 E N 0.524 120.728 120.200 0.006 0.000 2.338 32 E HA -0.215 4.136 4.350 0.002 0.000 0.197 32 E C 1.383 177.987 176.600 0.006 0.000 1.007 32 E CA 0.810 57.212 56.400 0.004 0.000 0.849 32 E CB -0.150 29.555 29.700 0.008 0.000 0.774 32 E HN 0.361 nan 8.360 nan 0.000 0.506 33 Q N 0.682 120.491 119.800 0.014 0.000 2.435 33 Q HA 0.070 4.412 4.340 0.002 0.000 0.207 33 Q C 0.486 176.490 176.000 0.006 0.000 0.956 33 Q CA 0.312 56.125 55.803 0.016 0.000 0.917 33 Q CB 0.255 29.012 28.738 0.032 0.000 0.997 33 Q HN 0.150 nan 8.270 nan 0.000 0.497 34 V N 3.526 123.438 119.914 -0.003 0.000 2.370 34 V HA 0.021 4.142 4.120 0.002 0.000 0.257 34 V C 1.350 177.434 176.094 -0.018 0.000 1.064 34 V CA 0.219 62.511 62.300 -0.014 0.000 0.975 34 V CB -0.172 31.633 31.823 -0.030 0.000 1.067 34 V HN 0.271 nan 8.190 nan 0.000 0.485 35 I N 2.186 122.747 120.570 -0.016 0.000 4.057 35 I HA 0.338 4.509 4.170 0.002 0.000 0.334 35 I C 0.695 176.798 176.117 -0.022 0.000 1.308 35 I CA -0.062 61.227 61.300 -0.018 0.000 1.125 35 I CB 0.364 38.356 38.000 -0.013 0.000 1.034 35 I HN 0.389 nan 8.210 nan 0.000 0.401 36 L N 3.162 124.370 121.223 -0.026 0.000 2.514 36 L HA 0.195 4.536 4.340 0.002 0.000 0.280 36 L C 0.784 177.637 176.870 -0.028 0.000 1.223 36 L CA 0.968 55.791 54.840 -0.029 0.000 0.864 36 L CB 0.671 42.708 42.059 -0.037 0.000 1.118 36 L HN 0.530 nan 8.230 nan 0.000 0.494 37 T N -0.240 114.302 114.554 -0.019 0.000 2.952 37 T HA 0.290 4.641 4.350 0.002 0.000 0.286 37 T C 0.810 175.507 174.700 -0.005 0.000 1.024 37 T CA -0.385 61.706 62.100 -0.015 0.000 1.029 37 T CB 1.125 69.988 68.868 -0.008 0.000 1.094 37 T HN 0.717 nan 8.240 nan 0.000 0.515 38 E N 0.575 120.770 120.200 -0.008 0.000 2.085 38 E HA -0.251 4.100 4.350 0.002 0.000 0.194 38 E C 1.957 178.579 176.600 0.036 0.000 0.994 38 E CA 1.510 57.914 56.400 0.007 0.000 0.801 38 E CB -0.076 29.618 29.700 -0.010 0.000 0.743 38 E HN 0.758 nan 8.360 nan 0.000 0.453 39 K N 0.536 120.952 120.400 0.026 0.000 2.063 39 K HA -0.204 4.118 4.320 0.002 0.000 0.208 39 K C 1.736 178.371 176.600 0.058 0.000 1.048 39 K CA 2.033 58.343 56.287 0.039 0.000 0.928 39 K CB -0.038 32.475 32.500 0.022 0.000 0.713 39 K HN 0.117 nan 8.250 nan 0.000 0.442 40 D N 0.897 121.323 120.400 0.043 0.000 2.092 40 D HA -0.206 4.435 4.640 0.002 0.000 0.193 40 D C 2.064 178.431 176.300 0.112 0.000 0.994 40 D CA 1.381 55.411 54.000 0.049 0.000 0.828 40 D CB -0.228 40.581 40.800 0.016 0.000 0.963 40 D HN 0.265 nan 8.370 nan 0.000 0.450 41 L N 0.247 121.547 121.223 0.128 0.000 2.042 41 L HA -0.206 4.135 4.340 0.002 0.000 0.210 41 L C 2.569 179.669 176.870 0.384 0.000 1.076 41 L CA 0.576 55.566 54.840 0.250 0.000 0.749 41 L CB -0.342 41.822 42.059 0.175 0.000 0.893 41 L HN 0.072 nan 8.230 nan 0.000 0.432 42 L N -0.056 121.334 121.223 0.278 0.000 1.994 42 L HA -0.232 4.109 4.340 0.002 0.000 0.208 42 L C 2.459 179.500 176.870 0.286 0.000 1.071 42 L CA 1.847 56.876 54.840 0.316 0.000 0.745 42 L CB -0.475 41.677 42.059 0.154 0.000 0.892 42 L HN 0.229 nan 8.230 nan 0.000 0.431 43 E N -0.782 119.527 120.200 0.181 0.000 2.072 43 E HA -0.199 4.152 4.350 0.002 0.000 0.191 43 E C 1.638 178.327 176.600 0.148 0.000 0.985 43 E CA 1.292 57.776 56.400 0.140 0.000 0.801 43 E CB -0.202 29.553 29.700 0.092 0.000 0.750 43 E HN 0.569 nan 8.360 nan 0.000 0.452 44 D N -0.265 120.236 120.400 0.168 0.000 2.234 44 D HA -0.044 4.598 4.640 0.002 0.000 0.205 44 D C 1.838 178.167 176.300 0.047 0.000 0.962 44 D CA 1.028 55.156 54.000 0.212 0.000 0.855 44 D CB -0.124 40.808 40.800 0.220 0.000 0.951 44 D HN 0.262 nan 8.370 nan 0.000 0.500 45 G N -1.261 107.442 108.800 -0.161 0.000 2.656 45 G HA2 0.016 3.978 3.960 0.002 0.000 0.211 45 G HA3 0.016 3.978 3.960 0.002 0.000 0.211 45 G C 0.499 174.712 174.900 -1.146 0.000 1.137 45 G CA -0.137 44.336 45.100 -1.044 0.000 0.802 45 G HN 0.133 nan 8.290 nan 0.000 0.527 46 F N 0.842 120.740 119.950 -0.088 0.000 2.733 46 F HA 0.476 5.004 4.527 0.002 0.000 0.380 46 F C 1.043 176.837 175.800 -0.010 0.000 1.324 46 F CA -0.871 57.101 58.000 -0.046 0.000 1.178 46 F CB 1.037 40.031 39.000 -0.009 0.000 1.093 46 F HN 0.170 nan 8.300 nan 0.000 0.512 47 G N -0.340 108.490 108.800 0.050 0.000 3.008 47 G HA2 0.236 4.197 3.960 0.002 0.000 0.181 47 G HA3 0.236 4.197 3.960 0.002 0.000 0.181 47 G C 0.739 175.652 174.900 0.021 0.000 1.309 47 G CA -0.261 44.877 45.100 0.064 0.000 1.009 47 G HN 0.125 nan 8.290 nan 0.000 0.584 48 E N -0.731 119.496 120.200 0.045 0.000 2.072 48 E HA -0.105 4.246 4.350 0.002 0.000 0.191 48 E C 0.068 176.673 176.600 0.010 0.000 0.985 48 E CA 0.955 57.375 56.400 0.033 0.000 0.801 48 E CB 0.030 29.761 29.700 0.052 0.000 0.750 48 E HN 0.418 nan 8.360 nan 0.000 0.452 49 H N 0.301 119.308 119.070 -0.106 0.000 2.792 49 H HA 0.235 4.793 4.556 0.002 0.000 0.298 49 H C -2.665 172.419 175.328 -0.406 0.000 1.042 49 H CA -2.481 53.404 56.048 -0.273 0.000 1.300 49 H CB 1.050 30.583 29.762 -0.381 0.000 1.431 49 H HN -0.168 nan 8.280 nan 0.000 0.496 50 P HA 0.042 nan 4.420 nan 0.000 0.276 50 P C -0.220 176.572 177.300 -0.847 0.000 1.235 50 P CA 0.091 62.769 63.100 -0.704 0.000 0.772 50 P CB 0.486 31.750 31.700 -0.726 0.000 0.871 51 F N 1.967 121.657 119.950 -0.432 0.000 2.776 51 F HA 0.159 4.687 4.527 0.002 0.000 0.300 51 F C 0.758 176.455 175.800 -0.172 0.000 1.116 51 F CA 0.256 58.142 58.000 -0.189 0.000 1.375 51 F CB -0.010 38.981 39.000 -0.015 0.000 1.109 51 F HN 0.312 nan 8.300 nan 0.000 0.585 52 Y N -3.005 117.128 120.300 -0.278 0.000 2.625 52 Y HA 0.622 5.173 4.550 0.002 0.000 0.338 52 Y C -1.056 174.352 175.900 -0.821 0.000 1.123 52 Y CA -1.922 55.975 58.100 -0.338 0.000 1.046 52 Y CB 0.772 39.195 38.460 -0.062 0.000 1.299 52 Y HN -0.206 nan 8.280 nan 0.000 0.464 53 H N 0.437 119.282 119.070 -0.376 0.000 2.622 53 H HA 0.697 5.255 4.556 0.002 0.000 0.363 53 H C -1.193 173.962 175.328 -0.290 0.000 1.151 53 H CA -0.905 54.814 56.048 -0.548 0.000 1.184 53 H CB 2.201 31.373 29.762 -0.984 0.000 1.643 53 H HN 0.883 nan 8.280 nan 0.000 0.531 54 C N 2.860 122.238 119.300 0.130 0.000 2.626 54 C HA 0.494 4.955 4.460 0.002 0.000 0.310 54 C C -0.061 175.118 174.990 0.315 0.000 1.191 54 C CA -0.667 58.529 59.018 0.296 0.000 1.517 54 C CB 1.075 29.091 27.740 0.460 0.000 2.102 54 C HN 0.563 nan 8.230 nan 0.000 0.479 55 L N 3.702 125.113 121.223 0.313 0.000 2.325 55 L HA 0.841 5.183 4.340 0.002 0.000 0.278 55 L C -0.175 176.862 176.870 0.278 0.000 1.023 55 L CA -0.407 54.593 54.840 0.266 0.000 0.811 55 L CB 1.534 43.719 42.059 0.209 0.000 1.249 55 L HN 0.578 nan 8.230 nan 0.000 0.431 56 V N -0.198 119.860 119.914 0.240 0.000 2.823 56 V HA 0.901 5.022 4.120 0.002 0.000 0.312 56 V C -0.279 175.923 176.094 0.180 0.000 1.072 56 V CA -0.808 61.628 62.300 0.227 0.000 0.937 56 V CB 1.752 33.686 31.823 0.185 0.000 1.013 56 V HN 0.788 nan 8.190 nan 0.000 0.430 57 A N 2.612 125.521 122.820 0.147 0.000 2.253 57 A HA 0.678 4.999 4.320 0.002 0.000 0.316 57 A C -0.113 177.532 177.584 0.101 0.000 1.327 57 A CA -0.407 51.700 52.037 0.117 0.000 0.917 57 A CB 0.316 19.316 19.000 0.000 0.000 1.162 57 A HN 0.983 nan 8.150 nan 0.000 0.535 58 E N 2.248 122.545 120.200 0.161 0.000 2.166 58 E HA 0.513 4.865 4.350 0.002 0.000 0.275 58 E C -0.602 176.140 176.600 0.237 0.000 0.941 58 E CA -0.603 55.894 56.400 0.162 0.000 0.784 58 E CB 1.563 31.359 29.700 0.161 0.000 1.115 58 E HN 0.613 nan 8.360 nan 0.000 0.399 59 V N 1.956 122.026 119.914 0.261 0.000 2.713 59 V HA 0.650 4.771 4.120 0.002 0.000 0.307 59 V C -2.327 174.014 176.094 0.412 0.000 1.052 59 V CA -2.046 60.462 62.300 0.346 0.000 0.967 59 V CB 1.101 33.151 31.823 0.379 0.000 1.019 59 V HN 0.612 nan 8.190 nan 0.000 0.459 60 P HA 0.196 nan 4.420 nan 0.000 0.274 60 P C 0.486 177.666 177.300 -0.200 0.000 1.256 60 P CA -0.457 62.727 63.100 0.141 0.000 0.795 60 P CB 1.205 32.967 31.700 0.103 0.000 1.038 61 K N 1.039 121.033 120.400 -0.678 0.000 2.077 61 K HA -0.221 4.100 4.320 0.002 0.000 0.213 61 K C 1.801 177.871 176.600 -0.883 0.000 1.051 61 K CA 2.080 57.399 56.287 -1.613 0.000 0.929 61 K CB -0.189 31.617 32.500 -1.157 0.000 0.715 61 K HN 0.478 nan 8.250 nan 0.000 0.451 62 E N -0.218 119.698 120.200 -0.473 0.000 2.265 62 E HA -0.218 4.134 4.350 0.002 0.000 0.196 62 E C 0.702 177.036 176.600 -0.444 0.000 0.996 62 E CA 1.372 57.527 56.400 -0.408 0.000 0.832 62 E CB -0.327 29.138 29.700 -0.391 0.000 0.756 62 E HN 0.617 nan 8.360 nan 0.000 0.491 63 H N -1.122 117.948 119.070 0.000 0.000 2.592 63 H HA 0.108 4.666 4.556 0.002 0.000 0.279 63 H C -0.122 175.452 175.328 0.410 0.000 1.089 63 H CA -0.637 55.532 56.048 0.201 0.000 1.150 63 H CB -0.096 29.818 29.762 0.253 0.000 1.575 63 H HN 0.044 nan 8.280 nan 0.000 0.547 64 W N 3.340 124.769 121.300 0.215 0.000 2.187 64 W HA -0.027 4.635 4.660 0.002 0.000 0.348 64 W C 1.396 178.049 176.519 0.223 0.000 1.282 64 W CA -0.284 57.164 57.345 0.170 0.000 1.271 64 W CB 0.148 29.661 29.460 0.089 0.000 1.170 64 W HN 0.071 nan 8.180 nan 0.000 0.583 65 T N 0.113 114.906 114.554 0.399 0.000 2.724 65 T HA 0.039 4.391 4.350 0.002 0.000 0.324 65 T C -1.463 173.386 174.700 0.248 0.000 1.071 65 T CA -0.784 61.525 62.100 0.347 0.000 1.061 65 T CB 0.512 69.537 68.868 0.261 0.000 0.990 65 T HN 0.145 nan 8.240 nan 0.000 0.543 66 P HA -0.050 nan 4.420 nan 0.000 0.216 66 P C 1.161 178.510 177.300 0.081 0.000 1.150 66 P CA 1.062 64.239 63.100 0.129 0.000 0.837 66 P CB -0.044 31.721 31.700 0.107 0.000 0.786 67 E N -1.613 118.616 120.200 0.048 0.000 2.418 67 E HA 0.128 4.479 4.350 0.002 0.000 0.197 67 E C 1.455 177.951 176.600 -0.173 0.000 1.026 67 E CA 1.014 57.380 56.400 -0.057 0.000 0.862 67 E CB -0.808 28.848 29.700 -0.073 0.000 0.799 67 E HN 0.263 nan 8.360 nan 0.000 0.518 68 G N 0.135 108.879 108.800 -0.095 0.000 2.163 68 G HA2 -0.250 3.711 3.960 0.002 0.000 0.213 68 G HA3 -0.250 3.711 3.960 0.002 0.000 0.213 68 G C -0.369 174.259 174.900 -0.453 0.000 0.991 68 G CA -0.236 44.774 45.100 -0.150 0.000 0.653 68 G HN 0.429 nan 8.290 nan 0.000 0.518 69 H N 0.682 119.631 119.070 -0.202 0.000 2.582 69 H HA 0.485 5.042 4.556 0.002 0.000 0.345 69 H C 1.686 176.770 175.328 -0.408 0.000 1.104 69 H CA 0.484 56.340 56.048 -0.320 0.000 1.390 69 H CB 1.491 31.145 29.762 -0.181 0.000 1.461 69 H HN 0.251 nan 8.280 nan 0.000 0.551 70 S N 2.492 117.944 115.700 -0.414 0.000 2.503 70 S HA 0.124 4.595 4.470 0.002 0.000 0.217 70 S C 0.576 175.154 174.600 -0.037 0.000 0.999 70 S CA -0.121 57.937 58.200 -0.236 0.000 0.914 70 S CB 0.205 63.274 63.200 -0.218 0.000 0.782 70 S HN 0.396 nan 8.310 nan 0.000 0.520 71 I N 2.926 123.450 120.570 -0.077 0.000 2.315 71 I HA 0.236 4.407 4.170 0.002 0.000 0.291 71 I C 0.769 176.806 176.117 -0.133 0.000 1.006 71 I CA -0.591 60.668 61.300 -0.068 0.000 1.265 71 I CB 1.910 39.872 38.000 -0.062 0.000 1.387 71 I HN 0.152 nan 8.210 nan 0.000 0.475 72 V N 2.371 122.185 119.914 -0.166 0.000 3.556 72 V HA 0.633 4.754 4.120 0.002 0.000 0.287 72 V C 0.517 176.525 176.094 -0.144 0.000 1.422 72 V CA 0.205 62.326 62.300 -0.298 0.000 1.038 72 V CB 0.180 31.552 31.823 -0.752 0.000 0.850 72 V HN 0.744 nan 8.190 nan 0.000 0.437 73 G N 0.322 109.110 108.800 -0.020 0.000 2.660 73 G HA2 0.717 4.678 3.960 0.002 0.000 0.290 73 G HA3 0.717 4.678 3.960 0.002 0.000 0.290 73 G C -1.545 173.541 174.900 0.311 0.000 1.432 73 G CA -0.338 44.825 45.100 0.106 0.000 0.807 73 G HN 0.972 nan 8.290 nan 0.000 0.485 74 F N -1.314 118.704 119.950 0.113 0.000 2.770 74 F HA 0.831 5.360 4.527 0.002 0.000 0.313 74 F C -0.919 175.027 175.800 0.244 0.000 1.154 74 F CA -1.120 56.974 58.000 0.158 0.000 0.923 74 F CB 1.304 40.380 39.000 0.127 0.000 1.301 74 F HN 1.132 nan 8.300 nan 0.000 0.449 75 A N 3.389 126.139 122.820 -0.116 0.000 2.414 75 A HA 0.760 5.081 4.320 0.002 0.000 0.306 75 A C -1.559 175.879 177.584 -0.243 0.000 1.054 75 A CA -0.794 51.034 52.037 -0.349 0.000 0.724 75 A CB 2.010 20.890 19.000 -0.200 0.000 1.267 75 A HN 1.080 nan 8.150 nan 0.000 0.418 76 M N 2.927 122.341 119.600 -0.311 0.000 2.243 76 M HA 0.733 5.215 4.480 0.002 0.000 0.324 76 M C -1.692 174.628 176.300 0.032 0.000 1.031 76 M CA -0.606 54.677 55.300 -0.028 0.000 0.949 76 M CB 1.343 33.949 32.600 0.010 0.000 1.615 76 M HN 0.889 nan 8.290 nan 0.000 0.430 77 Y N 3.137 123.430 120.300 -0.013 0.000 2.638 77 Y HA 0.860 5.411 4.550 0.002 0.000 0.339 77 Y C -2.040 173.823 175.900 -0.062 0.000 1.084 77 Y CA -1.195 56.793 58.100 -0.187 0.000 1.068 77 Y CB 0.992 39.288 38.460 -0.274 0.000 1.294 77 Y HN 0.729 nan 8.280 nan 0.000 0.480 78 Y N -1.370 118.978 120.300 0.080 0.000 2.670 78 Y HA 0.762 5.313 4.550 0.002 0.000 0.334 78 Y C -2.081 173.774 175.900 -0.075 0.000 1.185 78 Y CA -2.677 55.408 58.100 -0.026 0.000 1.053 78 Y CB 0.932 39.430 38.460 0.063 0.000 1.298 78 Y HN 0.515 nan 8.280 nan 0.000 0.459 79 F N 1.133 121.362 119.950 0.466 0.000 2.399 79 F HA 0.707 5.235 4.527 0.002 0.000 0.334 79 F C 0.638 176.640 175.800 0.338 0.000 1.097 79 F CA -0.316 57.883 58.000 0.332 0.000 1.076 79 F CB 2.066 41.218 39.000 0.253 0.000 1.162 79 F HN 0.718 nan 8.300 nan 0.000 0.495 80 T N -1.040 113.770 114.554 0.428 0.000 2.883 80 T HA 0.588 4.939 4.350 0.002 0.000 0.284 80 T C -1.818 173.072 174.700 0.318 0.000 1.041 80 T CA -0.828 61.465 62.100 0.321 0.000 1.007 80 T CB 1.787 70.779 68.868 0.207 0.000 1.220 80 T HN 0.443 nan 8.240 nan 0.000 0.552 81 Y N 0.598 120.952 120.300 0.090 0.000 2.346 81 Y HA 0.481 5.033 4.550 0.003 0.000 0.332 81 Y C -1.259 174.667 175.900 0.045 0.000 0.985 81 Y CA -1.140 57.001 58.100 0.068 0.000 1.112 81 Y CB 1.721 40.224 38.460 0.072 0.000 1.170 81 Y HN 0.838 nan 8.280 nan 0.000 0.447 82 D N 7.763 127.980 120.400 -0.304 0.000 2.373 82 D HA 0.323 4.964 4.640 0.002 0.000 0.227 82 D C -2.133 174.073 176.300 -0.156 0.000 1.091 82 D CA -2.552 51.343 54.000 -0.175 0.000 0.840 82 D CB 2.211 42.899 40.800 -0.187 0.000 1.060 82 D HN 0.273 nan 8.370 nan 0.000 0.502 83 P HA -0.017 nan 4.420 nan 0.000 0.228 83 P C 1.135 178.639 177.300 0.341 0.000 1.151 83 P CA 0.699 63.989 63.100 0.317 0.000 0.770 83 P CB 0.099 32.069 31.700 0.450 0.000 0.786 84 W N -1.546 119.708 121.300 -0.077 0.000 2.737 84 W HA 0.183 4.845 4.660 0.003 0.000 0.262 84 W C 1.434 177.905 176.519 -0.080 0.000 1.282 84 W CA -0.020 57.293 57.345 -0.052 0.000 1.386 84 W CB 0.284 29.721 29.460 -0.039 0.000 1.099 84 W HN -0.079 nan 8.180 nan 0.000 0.621 85 I N -2.129 118.497 120.570 0.094 0.000 4.547 85 I HA 0.264 4.435 4.170 0.002 0.000 0.303 85 I C 0.937 176.963 176.117 -0.151 0.000 1.188 85 I CA 1.385 62.677 61.300 -0.014 0.000 1.320 85 I CB 0.679 38.677 38.000 -0.004 0.000 1.495 85 I HN -0.079 nan 8.210 nan 0.000 0.462 86 G N 0.605 109.163 108.800 -0.403 0.000 2.297 86 G HA2 -0.076 3.885 3.960 0.002 0.000 0.209 86 G HA3 -0.076 3.885 3.960 0.002 0.000 0.209 86 G C -1.086 173.410 174.900 -0.674 0.000 1.267 86 G CA -0.819 43.891 45.100 -0.649 0.000 1.127 86 G HN 0.050 nan 8.290 nan 0.000 0.498 87 K N 0.188 120.454 120.400 -0.224 0.000 2.401 87 K HA 0.552 4.873 4.320 0.002 0.000 0.278 87 K C -0.105 176.503 176.600 0.013 0.000 1.018 87 K CA 0.228 56.543 56.287 0.047 0.000 0.981 87 K CB 0.612 33.202 32.500 0.150 0.000 0.933 87 K HN 0.406 nan 8.250 nan 0.000 0.477 88 L N 3.000 124.271 121.223 0.080 0.000 2.354 88 L HA 0.380 4.721 4.340 0.002 0.000 0.269 88 L C -0.841 176.140 176.870 0.185 0.000 1.005 88 L CA -1.409 53.446 54.840 0.026 0.000 0.819 88 L CB 1.341 43.284 42.059 -0.193 0.000 1.311 88 L HN 0.378 nan 8.230 nan 0.000 0.423 89 L N 2.402 123.685 121.223 0.099 0.000 2.319 89 L HA 0.268 4.609 4.340 0.002 0.000 0.280 89 L C -1.095 175.759 176.870 -0.027 0.000 1.099 89 L CA 0.263 55.105 54.840 0.003 0.000 0.828 89 L CB 0.312 42.319 42.059 -0.086 0.000 1.150 89 L HN 0.397 nan 8.230 nan 0.000 0.442 90 Y N 5.632 125.813 120.300 -0.198 0.000 2.356 90 Y HA 0.450 5.001 4.550 0.001 0.000 0.334 90 Y C -0.728 174.967 175.900 -0.342 0.000 0.958 90 Y CA -0.911 57.045 58.100 -0.239 0.000 1.196 90 Y CB 1.359 39.653 38.460 -0.276 0.000 1.137 90 Y HN 0.606 nan 8.280 nan 0.000 0.485 91 L N 6.119 127.068 121.223 -0.457 0.000 2.325 91 L HA 0.256 4.598 4.340 0.002 0.000 0.284 91 L C 0.787 177.484 176.870 -0.288 0.000 1.089 91 L CA 0.425 55.066 54.840 -0.332 0.000 0.836 91 L CB 0.750 42.583 42.059 -0.378 0.000 1.184 91 L HN 0.806 nan 8.230 nan 0.000 0.444 92 E N 2.542 122.676 120.200 -0.110 0.000 2.057 92 E HA 0.055 4.406 4.350 0.002 0.000 0.190 92 E C -0.483 176.156 176.600 0.065 0.000 0.969 92 E CA 1.109 57.570 56.400 0.101 0.000 0.812 92 E CB 0.345 30.168 29.700 0.204 0.000 0.777 92 E HN 0.691 nan 8.360 nan 0.000 0.455 93 D N -1.167 119.207 120.400 -0.044 0.000 2.738 93 D HA 0.340 4.981 4.640 0.002 0.000 0.237 93 D C -1.605 174.570 176.300 -0.209 0.000 1.123 93 D CA -0.444 53.497 54.000 -0.098 0.000 0.856 93 D CB 1.460 42.167 40.800 -0.155 0.000 1.552 93 D HN 0.002 nan 8.370 nan 0.000 0.480 94 F N 3.280 123.057 119.950 -0.289 0.000 2.689 94 F HA 0.612 5.140 4.527 0.002 0.000 0.332 94 F C -2.343 173.394 175.800 -0.106 0.000 1.209 94 F CA -1.414 56.414 58.000 -0.288 0.000 1.028 94 F CB 0.776 39.652 39.000 -0.207 0.000 1.291 94 F HN 0.240 nan 8.300 nan 0.000 0.500 95 F N 6.132 125.930 119.950 -0.253 0.000 2.622 95 F HA 0.700 5.228 4.527 0.002 0.000 0.318 95 F C -2.106 173.585 175.800 -0.182 0.000 1.135 95 F CA -0.663 57.184 58.000 -0.254 0.000 1.015 95 F CB 1.574 40.604 39.000 0.049 0.000 1.275 95 F HN 0.224 nan 8.300 nan 0.000 0.457 96 V N 6.711 125.982 119.914 -1.072 0.000 2.540 96 V HA 0.376 4.497 4.120 0.002 0.000 0.302 96 V C 0.199 175.638 176.094 -1.092 0.000 1.035 96 V CA -0.878 60.964 62.300 -0.763 0.000 0.873 96 V CB 1.934 33.405 31.823 -0.587 0.000 0.992 96 V HN 0.830 nan 8.190 nan 0.000 0.428 97 M N 2.960 122.254 119.600 -0.509 0.000 2.248 97 M HA -0.022 4.459 4.480 0.002 0.000 0.343 97 M C 1.807 178.008 176.300 -0.166 0.000 1.243 97 M CA 0.537 55.725 55.300 -0.186 0.000 1.025 97 M CB 0.793 33.437 32.600 0.074 0.000 1.759 97 M HN 0.998 nan 8.290 nan 0.000 0.452 98 S N 1.368 117.001 115.700 -0.112 0.000 2.380 98 S HA -0.212 4.259 4.470 0.002 0.000 0.229 98 S C 1.059 175.587 174.600 -0.119 0.000 1.043 98 S CA 1.895 60.020 58.200 -0.125 0.000 1.038 98 S CB -0.293 62.895 63.200 -0.021 0.000 0.872 98 S HN 0.761 nan 8.310 nan 0.000 0.456 99 D N -0.023 120.372 120.400 -0.009 0.000 2.363 99 D HA 0.082 4.724 4.640 0.002 0.000 0.220 99 D C 0.345 176.458 176.300 -0.312 0.000 0.994 99 D CA 0.658 54.582 54.000 -0.126 0.000 0.890 99 D CB -0.131 40.608 40.800 -0.101 0.000 0.906 99 D HN 0.662 nan 8.370 nan 0.000 0.530 100 Y N -0.259 119.944 120.300 -0.162 0.000 2.557 100 Y HA 0.263 4.815 4.550 0.002 0.000 0.247 100 Y C 0.642 176.258 175.900 -0.474 0.000 1.164 100 Y CA -0.505 57.502 58.100 -0.155 0.000 1.218 100 Y CB 0.579 39.005 38.460 -0.057 0.000 1.210 100 Y HN -0.353 nan 8.280 nan 0.000 0.529 101 R N 0.090 120.288 120.500 -0.504 0.000 2.490 101 R HA 0.442 4.783 4.340 0.002 0.000 0.278 101 R C 0.970 176.751 176.300 -0.864 0.000 1.069 101 R CA 0.674 56.424 56.100 -0.583 0.000 1.080 101 R CB 0.583 30.593 30.300 -0.483 0.000 1.030 101 R HN 0.418 nan 8.270 nan 0.000 0.491 102 G N 1.437 109.891 108.800 -0.577 0.000 2.144 102 G HA2 -0.256 3.705 3.960 0.002 0.000 0.218 102 G HA3 -0.256 3.705 3.960 0.002 0.000 0.218 102 G C 0.264 175.086 174.900 -0.130 0.000 0.988 102 G CA -0.341 44.517 45.100 -0.403 0.000 0.659 102 G HN 0.654 nan 8.290 nan 0.000 0.522 103 F N 0.131 120.061 119.950 -0.034 0.000 2.688 103 F HA 0.412 4.941 4.527 0.003 0.000 0.310 103 F C 1.883 177.752 175.800 0.115 0.000 1.098 103 F CA 0.056 58.074 58.000 0.029 0.000 1.228 103 F CB 1.244 40.254 39.000 0.016 0.000 1.042 103 F HN 0.640 nan 8.300 nan 0.000 0.557 104 G N 0.987 109.910 108.800 0.205 0.000 2.176 104 G HA2 -0.271 3.691 3.960 0.002 0.000 0.232 104 G HA3 -0.271 3.691 3.960 0.002 0.000 0.232 104 G C 0.897 175.885 174.900 0.146 0.000 0.986 104 G CA 0.297 45.545 45.100 0.246 0.000 0.643 104 G HN 0.352 nan 8.290 nan 0.000 0.522 105 I N 1.036 121.477 120.570 -0.215 0.000 2.233 105 I HA 0.005 4.176 4.170 0.002 0.000 0.243 105 I C 2.977 179.026 176.117 -0.114 0.000 1.093 105 I CA 1.698 62.684 61.300 -0.523 0.000 1.380 105 I CB -0.585 37.008 38.000 -0.678 0.000 1.067 105 I HN 0.245 nan 8.210 nan 0.000 0.413 106 G N 0.070 108.821 108.800 -0.082 0.000 2.422 106 G HA2 -0.211 3.750 3.960 0.002 0.000 0.218 106 G HA3 -0.211 3.750 3.960 0.002 0.000 0.218 106 G C 1.764 176.902 174.900 0.397 0.000 1.146 106 G CA 0.903 46.068 45.100 0.107 0.000 0.769 106 G HN 0.333 nan 8.290 nan 0.000 0.547 107 S N 0.281 116.171 115.700 0.316 0.000 2.383 107 S HA -0.075 4.396 4.470 0.002 0.000 0.227 107 S C 2.170 176.884 174.600 0.191 0.000 1.026 107 S CA 1.507 59.867 58.200 0.265 0.000 0.981 107 S CB -0.109 63.205 63.200 0.189 0.000 0.818 107 S HN 0.502 nan 8.310 nan 0.000 0.472 108 E N 1.352 121.681 120.200 0.215 0.000 2.107 108 E HA 0.036 4.387 4.350 0.002 0.000 0.191 108 E C 1.792 178.487 176.600 0.158 0.000 0.982 108 E CA 0.728 57.259 56.400 0.218 0.000 0.809 108 E CB -0.290 29.654 29.700 0.406 0.000 0.756 108 E HN 0.489 nan 8.360 nan 0.000 0.459 109 I N 0.048 120.713 120.570 0.157 0.000 2.163 109 I HA -0.252 3.919 4.170 0.002 0.000 0.243 109 I C 2.087 178.172 176.117 -0.053 0.000 1.085 109 I CA 0.629 61.979 61.300 0.084 0.000 1.347 109 I CB -0.246 37.854 38.000 0.167 0.000 1.044 109 I HN 0.221 nan 8.210 nan 0.000 0.408 110 L N 1.116 122.313 121.223 -0.042 0.000 2.131 110 L HA -0.207 4.134 4.340 0.002 0.000 0.210 110 L C 2.452 179.275 176.870 -0.078 0.000 1.092 110 L CA 1.770 56.533 54.840 -0.127 0.000 0.759 110 L CB -0.818 41.230 42.059 -0.018 0.000 0.903 110 L HN 0.149 nan 8.230 nan 0.000 0.435 111 K N -0.743 119.650 120.400 -0.011 0.000 2.032 111 K HA -0.205 4.116 4.320 0.002 0.000 0.209 111 K C 1.900 178.482 176.600 -0.030 0.000 1.048 111 K CA 1.736 58.017 56.287 -0.010 0.000 0.927 111 K CB -0.157 32.360 32.500 0.028 0.000 0.712 111 K HN 0.456 nan 8.250 nan 0.000 0.441 112 N N 0.718 119.405 118.700 -0.022 0.000 2.188 112 N HA -0.135 4.606 4.740 0.002 0.000 0.184 112 N C 2.014 177.459 175.510 -0.108 0.000 1.018 112 N CA 1.141 54.172 53.050 -0.031 0.000 0.858 112 N CB -0.088 38.407 38.487 0.014 0.000 0.989 112 N HN 0.202 nan 8.380 nan 0.000 0.426 113 L N 0.812 121.926 121.223 -0.182 0.000 2.046 113 L HA -0.132 4.209 4.340 0.002 0.000 0.208 113 L C 2.410 179.135 176.870 -0.242 0.000 1.077 113 L CA 0.909 55.557 54.840 -0.319 0.000 0.747 113 L CB -0.324 41.496 42.059 -0.398 0.000 0.896 113 L HN 0.066 nan 8.230 nan 0.000 0.432 114 S N -0.759 114.848 115.700 -0.155 0.000 2.383 114 S HA -0.209 4.262 4.470 0.002 0.000 0.227 114 S C 1.918 176.474 174.600 -0.073 0.000 1.026 114 S CA 1.115 59.254 58.200 -0.101 0.000 0.981 114 S CB -0.182 62.976 63.200 -0.069 0.000 0.818 114 S HN 0.461 nan 8.310 nan 0.000 0.472 115 Q N 0.448 120.210 119.800 -0.063 0.000 2.119 115 Q HA -0.043 4.298 4.340 0.002 0.000 0.201 115 Q C 2.251 178.228 176.000 -0.038 0.000 0.972 115 Q CA 1.143 56.923 55.803 -0.038 0.000 0.847 115 Q CB -0.351 28.374 28.738 -0.022 0.000 0.903 115 Q HN 0.354 nan 8.270 nan 0.000 0.433 116 V N 1.168 121.037 119.914 -0.074 0.000 2.287 116 V HA -0.321 3.801 4.120 0.002 0.000 0.248 116 V C 2.322 178.420 176.094 0.007 0.000 1.053 116 V CA 1.931 64.202 62.300 -0.049 0.000 1.027 116 V CB -1.086 30.629 31.823 -0.179 0.000 0.646 116 V HN 0.425 nan 8.190 nan 0.000 0.447 117 A N -0.314 122.481 122.820 -0.041 0.000 1.883 117 A HA -0.248 4.074 4.320 0.002 0.000 0.217 117 A C 2.242 179.837 177.584 0.019 0.000 1.186 117 A CA 2.281 54.328 52.037 0.016 0.000 0.624 117 A CB -0.485 18.499 19.000 -0.027 0.000 0.822 117 A HN 0.430 nan 8.150 nan 0.000 0.444 118 M N -0.662 118.935 119.600 -0.005 0.000 2.086 118 M HA -0.119 4.362 4.480 0.002 0.000 0.261 118 M C 2.230 178.529 176.300 -0.001 0.000 1.067 118 M CA 1.574 56.872 55.300 -0.003 0.000 1.116 118 M CB -1.286 31.309 32.600 -0.010 0.000 1.348 118 M HN 0.416 nan 8.290 nan 0.000 0.407 119 R N -0.466 120.034 120.500 0.000 0.000 2.081 119 R HA -0.119 4.222 4.340 0.002 0.000 0.235 119 R C 2.155 178.447 176.300 -0.014 0.000 1.131 119 R CA 1.611 57.709 56.100 -0.004 0.000 0.960 119 R CB -0.569 29.732 30.300 0.001 0.000 0.856 119 R HN 0.388 nan 8.270 nan 0.000 0.436 120 C N 0.147 119.444 119.300 -0.004 0.000 2.576 120 C HA 0.193 4.654 4.460 0.002 0.000 0.267 120 C C 0.478 175.448 174.990 -0.032 0.000 1.364 120 C CA -0.395 58.592 59.018 -0.052 0.000 1.723 120 C CB -1.217 26.462 27.740 -0.102 0.000 1.778 120 C HN 0.523 nan 8.230 nan 0.000 0.572 121 R N -1.195 119.302 120.500 -0.004 0.000 3.422 121 R HA -0.185 4.157 4.340 0.002 0.000 0.267 121 R C -0.335 175.974 176.300 0.016 0.000 1.074 121 R CA 0.201 56.302 56.100 0.002 0.000 0.718 121 R CB -2.573 27.724 30.300 -0.005 0.000 1.157 121 R HN 0.545 nan 8.270 nan 0.000 0.440 122 C N 0.507 119.830 119.300 0.038 0.000 2.536 122 C HA 0.161 4.623 4.460 0.002 0.000 0.396 122 C C 2.226 177.226 174.990 0.017 0.000 1.279 122 C CA 0.121 59.169 59.018 0.049 0.000 2.148 122 C CB 1.395 29.197 27.740 0.104 0.000 2.584 122 C HN 0.673 nan 8.230 nan 0.000 0.579 123 S N 1.123 116.821 115.700 -0.003 0.000 2.470 123 S HA 0.045 4.516 4.470 0.002 0.000 0.225 123 S C 0.601 175.205 174.600 0.006 0.000 1.006 123 S CA 0.467 58.664 58.200 -0.005 0.000 0.934 123 S CB 0.013 63.203 63.200 -0.016 0.000 0.778 123 S HN 0.778 nan 8.310 nan 0.000 0.517 124 S N -0.407 115.297 115.700 0.005 0.000 2.588 124 S HA 0.626 5.097 4.470 0.002 0.000 0.269 124 S C -1.665 172.967 174.600 0.054 0.000 1.157 124 S CA -0.868 57.362 58.200 0.049 0.000 0.824 124 S CB 1.627 64.906 63.200 0.132 0.000 1.126 124 S HN 0.445 nan 8.310 nan 0.000 0.464 125 M N 3.278 122.944 119.600 0.111 0.000 2.243 125 M HA 0.516 4.997 4.480 0.002 0.000 0.324 125 M C -1.433 174.984 176.300 0.194 0.000 1.031 125 M CA -0.303 55.056 55.300 0.099 0.000 0.949 125 M CB 1.066 33.693 32.600 0.046 0.000 1.615 125 M HN 0.817 nan 8.290 nan 0.000 0.430 126 H N 4.730 123.704 119.070 -0.159 0.000 2.573 126 H HA 0.788 5.345 4.556 0.003 0.000 0.351 126 H C -1.526 173.442 175.328 -0.600 0.000 1.163 126 H CA -0.642 55.176 56.048 -0.382 0.000 1.205 126 H CB 1.751 31.401 29.762 -0.186 0.000 1.605 126 H HN 0.716 nan 8.280 nan 0.000 0.525 127 F N -0.744 118.883 119.950 -0.538 0.000 2.746 127 F HA 0.352 4.881 4.527 0.004 0.000 0.311 127 F C -2.256 173.344 175.800 -0.333 0.000 1.135 127 F CA -1.229 56.394 58.000 -0.629 0.000 0.954 127 F CB 0.785 39.463 39.000 -0.535 0.000 1.276 127 F HN 0.197 nan 8.300 nan 0.000 0.440 128 L N 2.874 124.086 121.223 -0.018 0.000 2.307 128 L HA 0.829 5.170 4.340 0.002 0.000 0.282 128 L C -0.760 176.162 176.870 0.087 0.000 1.051 128 L CA -1.266 53.586 54.840 0.020 0.000 0.804 128 L CB 1.699 43.818 42.059 0.100 0.000 1.197 128 L HN 0.585 nan 8.230 nan 0.000 0.431 129 V N 2.023 121.953 119.914 0.026 0.000 2.577 129 V HA 0.488 4.610 4.120 0.002 0.000 0.303 129 V C 0.253 176.284 176.094 -0.105 0.000 1.042 129 V CA -0.879 61.442 62.300 0.036 0.000 0.872 129 V CB 1.683 33.595 31.823 0.148 0.000 0.998 129 V HN 0.878 nan 8.190 nan 0.000 0.423 130 A N 2.731 125.380 122.820 -0.284 0.000 2.498 130 A HA 0.283 4.605 4.320 0.002 0.000 0.239 130 A C 1.091 178.397 177.584 -0.463 0.000 1.068 130 A CA 0.054 51.785 52.037 -0.510 0.000 0.766 130 A CB 0.039 18.264 19.000 -1.290 0.000 1.003 130 A HN 0.989 nan 8.150 nan 0.000 0.497 131 E N 1.446 121.499 120.200 -0.245 0.000 2.160 131 E HA -0.190 4.161 4.350 0.002 0.000 0.195 131 E C 1.477 178.068 176.600 -0.014 0.000 0.991 131 E CA 1.889 58.242 56.400 -0.079 0.000 0.810 131 E CB -0.103 29.611 29.700 0.022 0.000 0.742 131 E HN 0.983 nan 8.360 nan 0.000 0.466 132 W N 0.602 121.951 121.300 0.082 0.000 2.519 132 W HA 0.037 4.698 4.660 0.001 0.000 0.266 132 W C 0.854 177.431 176.519 0.097 0.000 1.253 132 W CA -0.084 57.307 57.345 0.076 0.000 1.274 132 W CB -0.551 28.950 29.460 0.068 0.000 1.114 132 W HN -0.081 nan 8.180 nan 0.000 0.596 133 N N 2.676 121.245 118.700 -0.218 0.000 3.210 133 N HA -0.010 4.731 4.740 0.002 0.000 0.314 133 N C 0.994 176.535 175.510 0.053 0.000 1.291 133 N CA 0.299 53.284 53.050 -0.108 0.000 1.202 133 N CB -0.340 37.828 38.487 -0.533 0.000 1.475 133 N HN 0.203 nan 8.380 nan 0.000 0.554 134 E N 0.252 120.531 120.200 0.131 0.000 2.086 134 E HA -0.201 4.150 4.350 0.002 0.000 0.200 134 E C -0.831 175.823 176.600 0.090 0.000 1.012 134 E CA 1.500 57.963 56.400 0.105 0.000 0.812 134 E CB -0.305 29.459 29.700 0.108 0.000 0.743 134 E HN 0.495 nan 8.360 nan 0.000 0.453 135 P HA -0.126 nan 4.420 nan 0.000 0.216 135 P C 1.200 178.517 177.300 0.029 0.000 1.153 135 P CA 1.433 64.563 63.100 0.051 0.000 0.858 135 P CB 0.104 31.826 31.700 0.036 0.000 0.789 136 S N -1.284 114.417 115.700 0.002 0.000 2.395 136 S HA -0.007 4.465 4.470 0.002 0.000 0.225 136 S C 1.882 176.547 174.600 0.109 0.000 1.027 136 S CA 0.562 58.718 58.200 -0.072 0.000 0.965 136 S CB -0.932 62.192 63.200 -0.126 0.000 0.812 136 S HN 0.063 nan 8.310 nan 0.000 0.482 137 I N 2.543 123.205 120.570 0.152 0.000 2.151 137 I HA -0.271 3.900 4.170 0.002 0.000 0.243 137 I C 1.994 178.226 176.117 0.193 0.000 1.080 137 I CA 1.080 62.503 61.300 0.204 0.000 1.339 137 I CB -0.336 37.732 38.000 0.113 0.000 1.039 137 I HN 0.278 nan 8.210 nan 0.000 0.409 138 N N 0.333 119.113 118.700 0.132 0.000 2.216 138 N HA -0.176 4.565 4.740 0.002 0.000 0.183 138 N C 1.792 177.364 175.510 0.104 0.000 1.017 138 N CA 1.072 54.184 53.050 0.102 0.000 0.861 138 N CB -0.543 37.989 38.487 0.075 0.000 0.986 138 N HN 0.280 nan 8.380 nan 0.000 0.428 139 F N 1.262 121.176 119.950 -0.059 0.000 2.091 139 F HA -0.266 4.262 4.527 0.002 0.000 0.299 139 F C 1.903 177.668 175.800 -0.058 0.000 1.103 139 F CA 1.553 59.474 58.000 -0.133 0.000 1.228 139 F CB -0.299 38.516 39.000 -0.309 0.000 0.984 139 F HN -0.053 nan 8.300 nan 0.000 0.477 140 Y N 0.496 120.876 120.300 0.133 0.000 2.243 140 Y HA -0.018 4.534 4.550 0.002 0.000 0.293 140 Y C 2.368 178.272 175.900 0.006 0.000 1.124 140 Y CA 1.196 59.337 58.100 0.068 0.000 1.159 140 Y CB -0.822 37.796 38.460 0.263 0.000 1.008 140 Y HN -0.017 nan 8.280 nan 0.000 0.527 141 K N 0.059 120.576 120.400 0.194 0.000 2.103 141 K HA -0.178 4.144 4.320 0.002 0.000 0.207 141 K C 2.005 178.619 176.600 0.023 0.000 1.048 141 K CA 1.371 57.710 56.287 0.087 0.000 0.930 141 K CB -0.210 32.333 32.500 0.070 0.000 0.716 141 K HN 0.268 nan 8.250 nan 0.000 0.444 142 R N 0.449 120.938 120.500 -0.017 0.000 2.237 142 R HA -0.056 4.285 4.340 0.002 0.000 0.219 142 R C 1.528 177.774 176.300 -0.090 0.000 1.080 142 R CA 0.867 56.931 56.100 -0.060 0.000 0.995 142 R CB -0.006 30.243 30.300 -0.085 0.000 0.875 142 R HN 0.100 nan 8.270 nan 0.000 0.462 143 R N -0.893 119.547 120.500 -0.101 0.000 2.393 143 R HA 0.135 4.476 4.340 0.002 0.000 0.244 143 R C 0.654 176.940 176.300 -0.024 0.000 0.920 143 R CA 0.465 56.509 56.100 -0.094 0.000 1.076 143 R CB 1.201 31.402 30.300 -0.166 0.000 1.119 143 R HN 0.335 nan 8.270 nan 0.000 0.524 144 G N 0.036 108.834 108.800 -0.003 0.000 2.184 144 G HA2 -0.248 3.713 3.960 0.002 0.000 0.206 144 G HA3 -0.248 3.713 3.960 0.002 0.000 0.206 144 G C 0.242 175.147 174.900 0.008 0.000 0.995 144 G CA -0.238 44.863 45.100 0.000 0.000 0.651 144 G HN 0.438 nan 8.290 nan 0.000 0.511 145 A N 0.165 123.013 122.820 0.046 0.000 2.498 145 A HA 0.653 4.974 4.320 0.002 0.000 0.239 145 A C 0.732 178.293 177.584 -0.039 0.000 1.068 145 A CA 1.331 53.378 52.037 0.017 0.000 0.766 145 A CB 0.666 19.735 19.000 0.115 0.000 1.003 145 A HN 1.495 nan 8.150 nan 0.000 0.497 146 S N 0.484 116.115 115.700 -0.115 0.000 2.472 146 S HA 0.384 4.855 4.470 0.002 0.000 0.303 146 S C -0.798 173.694 174.600 -0.180 0.000 1.099 146 S CA -0.661 57.467 58.200 -0.120 0.000 1.077 146 S CB 1.009 64.139 63.200 -0.117 0.000 1.031 146 S HN 0.743 nan 8.310 nan 0.000 0.487 147 D N 3.401 123.722 120.400 -0.131 0.000 2.352 147 D HA 0.570 5.212 4.640 0.002 0.000 0.245 147 D C -0.053 176.159 176.300 -0.146 0.000 1.224 147 D CA 0.337 54.250 54.000 -0.145 0.000 0.879 147 D CB -0.017 40.733 40.800 -0.085 0.000 1.057 147 D HN 0.751 nan 8.370 nan 0.000 0.491 155 R N 2.253 123.016 120.500 0.440 0.000 2.562 155 R HA 0.823 5.165 4.340 0.002 0.000 0.298 155 R C -1.190 175.367 176.300 0.427 0.000 0.961 155 R CA -0.880 55.430 56.100 0.349 0.000 0.881 155 R CB 2.141 nan 30.300 nan 0.000 1.159 155 R HN 0.413 nan 8.270 nan 0.000 0.450 156 L N 2.590 123.950 121.223 0.230 0.000 2.281 156 L HA 0.678 5.019 4.340 0.002 0.000 0.285 156 L C -1.058 175.907 176.870 0.158 0.000 1.074 156 L CA -0.391 54.575 54.840 0.208 0.000 0.817 156 L CB 0.196 42.311 42.059 0.094 0.000 1.168 156 L HN 0.674 nan 8.230 nan 0.000 0.434 157 F N 4.344 124.321 119.950 0.046 0.000 2.483 157 F HA 0.608 5.136 4.527 0.000 0.000 0.329 157 F C 0.056 175.869 175.800 0.022 0.000 1.064 157 F CA -0.651 57.367 58.000 0.030 0.000 0.986 157 F CB 1.653 40.669 39.000 0.027 0.000 1.218 157 F HN 0.437 nan 8.300 nan 0.000 0.484 158 K N 1.223 121.727 120.400 0.173 0.000 2.435 158 K HA 0.780 5.102 4.320 0.002 0.000 0.251 158 K C -1.759 174.912 176.600 0.117 0.000 0.954 158 K CA -0.740 55.618 56.287 0.118 0.000 0.820 158 K CB 2.483 35.024 32.500 0.068 0.000 1.292 158 K HN 0.610 nan 8.250 nan 0.000 0.436 159 I N 2.126 122.759 120.570 0.105 0.000 2.410 159 I HA 0.194 4.365 4.170 0.002 0.000 0.286 159 I C -0.810 175.399 176.117 0.155 0.000 1.009 159 I CA -0.878 60.493 61.300 0.118 0.000 1.111 159 I CB 1.750 39.808 38.000 0.097 0.000 1.262 159 I HN 0.680 nan 8.210 nan 0.000 0.443 160 D N 4.317 124.861 120.400 0.240 0.000 2.360 160 D HA 0.040 4.682 4.640 0.002 0.000 0.242 160 D C 1.279 177.651 176.300 0.121 0.000 1.184 160 D CA -0.052 54.052 54.000 0.172 0.000 0.930 160 D CB 1.026 41.925 40.800 0.165 0.000 1.161 160 D HN 0.437 nan 8.370 nan 0.000 0.447 161 K N 0.899 121.319 120.400 0.034 0.000 2.077 161 K HA -0.320 4.001 4.320 0.002 0.000 0.213 161 K C 1.685 178.258 176.600 -0.046 0.000 1.051 161 K CA 2.083 58.366 56.287 -0.007 0.000 0.929 161 K CB -0.014 32.469 32.500 -0.028 0.000 0.715 161 K HN 0.621 nan 8.250 nan 0.000 0.451 162 E N -0.837 119.279 120.200 -0.141 0.000 2.106 162 E HA -0.225 4.126 4.350 0.002 0.000 0.192 162 E C 1.721 178.169 176.600 -0.253 0.000 0.984 162 E CA 1.302 57.554 56.400 -0.247 0.000 0.806 162 E CB -0.438 29.041 29.700 -0.368 0.000 0.750 162 E HN 0.466 nan 8.360 nan 0.000 0.458 163 Y N 0.993 121.298 120.300 0.009 0.000 2.314 163 Y HA 0.011 4.562 4.550 0.003 0.000 0.293 163 Y C 2.186 178.093 175.900 0.011 0.000 1.129 163 Y CA 0.750 58.857 58.100 0.013 0.000 1.201 163 Y CB -0.208 38.264 38.460 0.020 0.000 0.999 163 Y HN 0.017 nan 8.280 nan 0.000 0.541 164 L N -0.992 120.313 121.223 0.138 0.000 2.044 164 L HA -0.183 4.158 4.340 0.002 0.000 0.205 164 L C 2.397 179.293 176.870 0.043 0.000 1.075 164 L CA 0.908 55.796 54.840 0.080 0.000 0.747 164 L CB -0.708 41.385 42.059 0.057 0.000 0.903 164 L HN 0.240 nan 8.230 nan 0.000 0.435 165 L N 0.231 121.463 121.223 0.015 0.000 2.042 165 L HA -0.258 4.084 4.340 0.002 0.000 0.210 165 L C 2.598 179.472 176.870 0.007 0.000 1.076 165 L CA 1.866 56.706 54.840 -0.001 0.000 0.749 165 L CB -0.567 41.477 42.059 -0.025 0.000 0.893 165 L HN 0.120 nan 8.230 nan 0.000 0.432 166 K N -0.835 119.573 120.400 0.014 0.000 2.020 166 K HA -0.235 4.087 4.320 0.002 0.000 0.212 166 K C 2.089 178.713 176.600 0.041 0.000 1.050 166 K CA 2.461 58.766 56.287 0.030 0.000 0.929 166 K CB -0.256 32.280 32.500 0.061 0.000 0.714 166 K HN 0.408 nan 8.250 nan 0.000 0.443 167 M N -0.408 119.224 119.600 0.054 0.000 2.296 167 M HA -0.102 4.379 4.480 0.002 0.000 0.265 167 M C 2.195 178.513 176.300 0.029 0.000 1.064 167 M CA 1.192 56.518 55.300 0.044 0.000 1.109 167 M CB -0.070 32.561 32.600 0.051 0.000 1.396 167 M HN 0.224 nan 8.290 nan 0.000 0.430 168 A N 0.169 123.004 122.820 0.024 0.000 1.968 168 A HA -0.104 4.217 4.320 0.002 0.000 0.217 168 A C 2.070 179.661 177.584 0.011 0.000 1.169 168 A CA 1.913 53.959 52.037 0.015 0.000 0.638 168 A CB -0.829 18.178 19.000 0.012 0.000 0.812 168 A HN 0.555 nan 8.150 nan 0.000 0.446 169 T N -2.353 112.207 114.554 0.011 0.000 3.105 169 T HA 0.294 4.645 4.350 0.002 0.000 0.253 169 T C 0.228 174.934 174.700 0.009 0.000 1.047 169 T CA -0.206 61.898 62.100 0.007 0.000 0.944 169 T CB 0.030 68.900 68.868 0.003 0.000 1.016 169 T HN 0.471 nan 8.240 nan 0.000 0.544 170 E N 1.090 121.298 120.200 0.012 0.000 2.222 170 E HA 0.588 4.939 4.350 0.002 0.000 0.272 170 E C 0.396 177.003 176.600 0.010 0.000 0.982 170 E CA -0.526 55.881 56.400 0.012 0.000 0.842 170 E CB 1.060 30.770 29.700 0.017 0.000 1.144 170 E HN 0.542 nan 8.360 nan 0.000 0.397 171 E N 0.000 120.205 120.200 0.009 0.000 2.725 171 E HA 0.000 4.351 4.350 0.002 0.000 0.291 171 E CA 0.000 56.404 56.400 0.007 0.000 0.976 171 E CB 0.000 29.703 29.700 0.006 0.000 0.812 171 E HN 0.000 nan 8.360 nan 0.000 0.440