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 3bj8_1_B DATA FIRST_RESID 3 DATA SEQUENCE KFKIRPATAS DCSDILRLIK ELAKYEYMED QVILTEKDLQ EDGFGEHPFY DATA SEQUENCE HCLVAEVPKE HWTPEGHSIV GFAMYYFTYD PWIGKLLYLE DFFVMSDYRG DATA SEQUENCE FGIGSEILKN LSQVAMKCRC SSMHFLVAEW NEPSINFYKR RGASDLXXXX DATA SEQUENCE GWRLFKIDKE YLLKMA 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 0.000 176.602 176.600 0.004 0.000 0.988 3 K CA 0.000 56.187 56.287 -0.166 0.000 0.838 3 K CB 0.000 32.461 32.500 -0.064 0.000 1.064 4 F N -0.111 119.793 119.950 -0.078 0.000 2.744 4 F HA 0.620 5.148 4.527 0.002 0.000 0.311 4 F C -2.198 173.598 175.800 -0.008 0.000 1.144 4 F CA -1.144 56.832 58.000 -0.040 0.000 0.938 4 F CB 1.381 40.357 39.000 -0.040 0.000 1.292 4 F HN -0.276 nan 8.300 nan 0.000 0.444 5 K N 3.203 123.718 120.400 0.191 0.000 2.426 5 K HA 0.594 4.914 4.320 0.002 0.000 0.254 5 K C -1.464 175.248 176.600 0.187 0.000 0.936 5 K CA -0.850 55.500 56.287 0.105 0.000 0.801 5 K CB 2.508 35.042 32.500 0.058 0.000 1.139 5 K HN 0.487 nan 8.250 nan 0.000 0.424 6 I N 4.524 125.206 120.570 0.186 0.000 2.331 6 I HA 0.354 4.525 4.170 0.002 0.000 0.292 6 I C 0.228 176.413 176.117 0.112 0.000 0.998 6 I CA -0.301 61.096 61.300 0.161 0.000 1.267 6 I CB 0.779 38.885 38.000 0.177 0.000 1.386 6 I HN 0.721 nan 8.210 nan 0.000 0.476 7 R N 5.692 126.256 120.500 0.107 0.000 2.734 7 R HA 0.704 5.045 4.340 0.002 0.000 0.271 7 R C -3.227 173.148 176.300 0.124 0.000 1.021 7 R CA -1.801 54.360 56.100 0.101 0.000 0.893 7 R CB 1.055 31.406 30.300 0.085 0.000 1.244 7 R HN 0.112 nan 8.270 nan 0.000 0.464 8 P HA 0.078 nan 4.420 nan 0.000 0.269 8 P C -0.656 176.753 177.300 0.181 0.000 1.209 8 P CA 0.017 63.216 63.100 0.165 0.000 0.776 8 P CB 0.789 32.577 31.700 0.148 0.000 0.876 9 A N 2.336 125.300 122.820 0.239 0.000 2.346 9 A HA 0.571 4.892 4.320 0.002 0.000 0.252 9 A C 0.496 178.306 177.584 0.377 0.000 1.089 9 A CA 0.278 52.487 52.037 0.287 0.000 0.797 9 A CB -0.257 18.980 19.000 0.396 0.000 1.047 9 A HN 0.618 nan 8.150 nan 0.000 0.494 10 T N -3.232 111.418 114.554 0.160 0.000 2.907 10 T HA 0.623 4.974 4.350 0.002 0.000 0.290 10 T C 1.033 175.204 174.700 -0.882 0.000 1.066 10 T CA 0.007 62.043 62.100 -0.106 0.000 1.012 10 T CB 1.235 70.052 68.868 -0.085 0.000 1.184 10 T HN 1.429 nan 8.240 nan 0.000 0.522 11 A N 1.069 123.164 122.820 -1.208 0.000 1.917 11 A HA -0.022 4.299 4.320 0.002 0.000 0.219 11 A C 2.352 179.607 177.584 -0.549 0.000 1.182 11 A CA 2.229 53.566 52.037 -1.166 0.000 0.633 11 A CB -1.537 17.100 19.000 -0.604 0.000 0.819 11 A HN 0.855 nan 8.150 nan 0.000 0.448 12 S N -0.035 115.462 115.700 -0.339 0.000 2.595 12 S HA -0.054 4.416 4.470 0.002 0.000 0.235 12 S C 0.822 175.316 174.600 -0.177 0.000 0.974 12 S CA 0.900 58.978 58.200 -0.203 0.000 0.942 12 S CB -0.256 62.861 63.200 -0.137 0.000 0.766 12 S HN 0.557 nan 8.310 nan 0.000 0.536 13 D N 0.299 120.582 120.400 -0.196 0.000 2.346 13 D HA 0.118 4.759 4.640 0.002 0.000 0.206 13 D C 1.630 177.856 176.300 -0.123 0.000 1.001 13 D CA 0.124 54.045 54.000 -0.132 0.000 0.871 13 D CB -0.233 40.531 40.800 -0.060 0.000 0.943 13 D HN 0.316 nan 8.370 nan 0.000 0.518 14 C N 0.322 119.545 119.300 -0.128 0.000 2.396 14 C HA -0.161 4.300 4.460 0.002 0.000 0.277 14 C C 2.960 177.881 174.990 -0.114 0.000 1.231 14 C CA 1.253 60.230 59.018 -0.068 0.000 1.775 14 C CB -0.874 26.845 27.740 -0.036 0.000 2.036 14 C HN 0.319 nan 8.230 nan 0.000 0.484 15 S N 0.059 115.682 115.700 -0.128 0.000 2.368 15 S HA -0.173 4.298 4.470 0.002 0.000 0.225 15 S C 1.607 176.085 174.600 -0.204 0.000 1.030 15 S CA 1.680 59.795 58.200 -0.142 0.000 0.999 15 S CB -0.422 62.708 63.200 -0.117 0.000 0.844 15 S HN 0.596 nan 8.310 nan 0.000 0.459 16 D N 0.663 120.930 120.400 -0.222 0.000 2.144 16 D HA -0.029 4.612 4.640 0.002 0.000 0.200 16 D C 1.911 178.006 176.300 -0.341 0.000 0.978 16 D CA 1.090 54.914 54.000 -0.292 0.000 0.833 16 D CB -0.154 40.493 40.800 -0.254 0.000 0.961 16 D HN 0.445 nan 8.370 nan 0.000 0.470 17 I N 0.787 121.161 120.570 -0.326 0.000 2.226 17 I HA -0.247 3.924 4.170 0.002 0.000 0.245 17 I C 2.407 178.216 176.117 -0.514 0.000 1.100 17 I CA 0.446 61.441 61.300 -0.508 0.000 1.374 17 I CB -0.047 37.760 38.000 -0.322 0.000 1.057 17 I HN -0.004 nan 8.210 nan 0.000 0.413 18 L N 1.065 122.093 121.223 -0.325 0.000 2.046 18 L HA -0.210 4.131 4.340 0.002 0.000 0.208 18 L C 2.623 179.323 176.870 -0.283 0.000 1.077 18 L CA 1.786 56.467 54.840 -0.266 0.000 0.747 18 L CB -0.704 41.247 42.059 -0.179 0.000 0.896 18 L HN 0.115 nan 8.230 nan 0.000 0.432 19 R N -0.695 119.628 120.500 -0.294 0.000 2.091 19 R HA -0.166 4.175 4.340 0.002 0.000 0.238 19 R C 2.230 178.343 176.300 -0.311 0.000 1.136 19 R CA 2.011 57.940 56.100 -0.284 0.000 0.959 19 R CB -0.369 29.724 30.300 -0.346 0.000 0.856 19 R HN 0.475 nan 8.270 nan 0.000 0.437 20 L N 0.212 121.203 121.223 -0.387 0.000 2.109 20 L HA -0.109 4.232 4.340 0.002 0.000 0.207 20 L C 2.458 179.050 176.870 -0.463 0.000 1.086 20 L CA 0.894 55.498 54.840 -0.394 0.000 0.760 20 L CB -0.327 41.525 42.059 -0.346 0.000 0.910 20 L HN 0.255 nan 8.230 nan 0.000 0.437 21 I N 0.101 120.406 120.570 -0.442 0.000 2.208 21 I HA -0.324 3.847 4.170 0.002 0.000 0.245 21 I C 2.546 178.506 176.117 -0.262 0.000 1.097 21 I CA 1.529 62.674 61.300 -0.257 0.000 1.363 21 I CB -0.257 37.611 38.000 -0.220 0.000 1.051 21 I HN 0.240 nan 8.210 nan 0.000 0.413 22 K N 0.286 120.529 120.400 -0.261 0.000 2.057 22 K HA -0.155 4.166 4.320 0.002 0.000 0.206 22 K C 2.051 178.489 176.600 -0.270 0.000 1.050 22 K CA 1.021 57.182 56.287 -0.210 0.000 0.935 22 K CB -0.121 32.282 32.500 -0.162 0.000 0.715 22 K HN 0.261 nan 8.250 nan 0.000 0.439 23 E N 1.147 121.115 120.200 -0.385 0.000 2.118 23 E HA -0.178 4.173 4.350 0.002 0.000 0.195 23 E C 2.050 178.174 176.600 -0.793 0.000 0.992 23 E CA 0.836 56.941 56.400 -0.492 0.000 0.804 23 E CB -0.126 29.247 29.700 -0.545 0.000 0.741 23 E HN 0.308 nan 8.360 nan 0.000 0.458 24 L N 0.239 120.897 121.223 -0.943 0.000 2.201 24 L HA -0.101 4.240 4.340 0.002 0.000 0.212 24 L C 2.112 178.779 176.870 -0.338 0.000 1.105 24 L CA 0.855 55.213 54.840 -0.802 0.000 0.775 24 L CB -0.182 41.574 42.059 -0.505 0.000 0.913 24 L HN 0.028 nan 8.230 nan 0.000 0.440 25 A N -1.026 121.654 122.820 -0.234 0.000 2.208 25 A HA -0.078 4.243 4.320 0.002 0.000 0.209 25 A C 2.048 179.605 177.584 -0.045 0.000 1.161 25 A CA 0.525 52.511 52.037 -0.085 0.000 0.782 25 A CB -0.131 18.830 19.000 -0.066 0.000 0.816 25 A HN 0.306 nan 8.150 nan 0.000 0.477 26 K N -1.344 119.011 120.400 -0.075 0.000 2.314 26 K HA 0.064 4.384 4.320 0.002 0.000 0.198 26 K C 0.710 177.312 176.600 0.003 0.000 1.045 26 K CA 0.630 56.916 56.287 -0.001 0.000 0.988 26 K CB -0.076 32.453 32.500 0.048 0.000 0.783 26 K HN 0.732 nan 8.250 nan 0.000 0.484 27 Y N 0.522 120.715 120.300 -0.179 0.000 2.529 27 Y HA -0.005 4.546 4.550 0.002 0.000 0.290 27 Y C 1.288 177.086 175.900 -0.170 0.000 1.177 27 Y CA -0.248 57.753 58.100 -0.165 0.000 1.305 27 Y CB 0.511 39.017 38.460 0.077 0.000 1.047 27 Y HN 0.032 nan 8.280 nan 0.000 0.522 28 E N -1.583 118.621 120.200 0.007 0.000 2.572 28 E HA 0.016 4.367 4.350 0.002 0.000 0.220 28 E C -0.602 176.066 176.600 0.114 0.000 0.945 28 E CA -0.193 56.253 56.400 0.077 0.000 1.070 28 E CB 0.091 29.882 29.700 0.151 0.000 1.090 28 E HN 0.393 nan 8.360 nan 0.000 0.506 29 Y N 0.081 120.425 120.300 0.073 0.000 3.689 29 Y HA -0.237 4.314 4.550 0.002 0.000 0.221 29 Y C 0.647 176.563 175.900 0.026 0.000 1.247 29 Y CA 0.840 58.962 58.100 0.037 0.000 1.671 29 Y CB -2.500 35.962 38.460 0.004 0.000 1.521 29 Y HN 0.103 nan 8.280 nan 0.000 0.632 30 M N -1.233 118.447 119.600 0.134 0.000 3.181 30 M HA 0.138 4.619 4.480 0.002 0.000 0.422 30 M C 1.399 177.726 176.300 0.044 0.000 1.481 30 M CA -0.022 55.329 55.300 0.086 0.000 0.783 30 M CB 0.757 33.404 32.600 0.077 0.000 1.437 30 M HN 0.304 nan 8.290 nan 0.000 0.505 31 E N 2.128 122.350 120.200 0.036 0.000 2.130 31 E HA -0.251 4.100 4.350 0.002 0.000 0.196 31 E C 1.287 177.886 176.600 -0.002 0.000 0.998 31 E CA 2.055 58.456 56.400 0.001 0.000 0.806 31 E CB 0.245 29.944 29.700 -0.001 0.000 0.738 31 E HN 0.639 nan 8.360 nan 0.000 0.459 32 D N -0.149 120.258 120.400 0.013 0.000 2.378 32 D HA -0.176 4.465 4.640 0.002 0.000 0.222 32 D C 1.554 177.855 176.300 0.003 0.000 0.980 32 D CA 0.513 54.517 54.000 0.006 0.000 0.907 32 D CB -0.085 40.722 40.800 0.012 0.000 0.899 32 D HN 0.171 nan 8.370 nan 0.000 0.527 33 Q N 0.141 119.945 119.800 0.006 0.000 2.331 33 Q HA 0.094 4.435 4.340 0.002 0.000 0.203 33 Q C 0.267 176.262 176.000 -0.008 0.000 0.944 33 Q CA 0.147 55.953 55.803 0.005 0.000 0.892 33 Q CB 0.424 29.172 28.738 0.017 0.000 0.983 33 Q HN 0.133 nan 8.270 nan 0.000 0.482 34 V N 2.764 122.666 119.914 -0.019 0.000 2.397 34 V HA -0.008 4.113 4.120 0.002 0.000 0.262 34 V C 0.883 176.956 176.094 -0.035 0.000 1.047 34 V CA 0.109 62.389 62.300 -0.035 0.000 1.003 34 V CB 0.086 31.876 31.823 -0.055 0.000 1.037 34 V HN 0.295 nan 8.190 nan 0.000 0.480 35 I N 2.932 123.483 120.570 -0.033 0.000 3.941 35 I HA 0.291 4.462 4.170 0.002 0.000 0.321 35 I C 0.667 176.762 176.117 -0.038 0.000 1.284 35 I CA 0.397 61.679 61.300 -0.031 0.000 1.226 35 I CB -0.353 37.632 38.000 -0.025 0.000 1.045 35 I HN 0.305 nan 8.210 nan 0.000 0.420 36 L N 2.348 123.543 121.223 -0.047 0.000 2.461 36 L HA 0.279 4.620 4.340 0.002 0.000 0.272 36 L C 0.937 177.777 176.870 -0.051 0.000 1.197 36 L CA 0.262 55.072 54.840 -0.051 0.000 0.836 36 L CB 0.478 42.496 42.059 -0.068 0.000 1.105 36 L HN 0.492 nan 8.230 nan 0.000 0.477 37 T N -2.358 112.173 114.554 -0.039 0.000 2.905 37 T HA 0.192 4.543 4.350 0.002 0.000 0.283 37 T C 0.679 175.360 174.700 -0.031 0.000 1.031 37 T CA -0.737 61.341 62.100 -0.037 0.000 1.002 37 T CB 1.582 70.434 68.868 -0.026 0.000 1.200 37 T HN 0.694 nan 8.240 nan 0.000 0.560 38 E N 0.052 120.231 120.200 -0.034 0.000 2.150 38 E HA -0.139 4.212 4.350 0.002 0.000 0.193 38 E C 1.938 178.538 176.600 0.000 0.000 0.985 38 E CA 0.970 57.352 56.400 -0.029 0.000 0.814 38 E CB -0.034 29.640 29.700 -0.044 0.000 0.752 38 E HN 0.670 nan 8.360 nan 0.000 0.466 39 K N 0.274 120.675 120.400 0.001 0.000 2.057 39 K HA -0.148 4.173 4.320 0.002 0.000 0.206 39 K C 1.668 178.294 176.600 0.043 0.000 1.050 39 K CA 1.624 57.921 56.287 0.017 0.000 0.935 39 K CB 0.092 32.597 32.500 0.007 0.000 0.715 39 K HN 0.100 nan 8.250 nan 0.000 0.439 40 D N 1.039 121.458 120.400 0.032 0.000 2.104 40 D HA -0.197 4.444 4.640 0.002 0.000 0.194 40 D C 2.011 178.377 176.300 0.109 0.000 0.994 40 D CA 1.125 55.151 54.000 0.044 0.000 0.830 40 D CB -0.215 40.590 40.800 0.008 0.000 0.959 40 D HN 0.223 nan 8.370 nan 0.000 0.452 41 L N 0.645 121.937 121.223 0.115 0.000 2.042 41 L HA -0.224 4.117 4.340 0.002 0.000 0.210 41 L C 2.630 179.725 176.870 0.374 0.000 1.076 41 L CA 1.226 56.212 54.840 0.243 0.000 0.749 41 L CB -0.323 41.825 42.059 0.150 0.000 0.893 41 L HN 0.063 nan 8.230 nan 0.000 0.432 42 Q N -0.390 119.555 119.800 0.240 0.000 2.046 42 Q HA -0.213 4.128 4.340 0.002 0.000 0.200 42 Q C 2.093 178.254 176.000 0.269 0.000 0.975 42 Q CA 1.383 57.344 55.803 0.262 0.000 0.836 42 Q CB -0.114 28.669 28.738 0.074 0.000 0.896 42 Q HN 0.529 nan 8.270 nan 0.000 0.428 43 E N 0.627 120.931 120.200 0.174 0.000 2.110 43 E HA -0.177 4.174 4.350 0.002 0.000 0.193 43 E C 1.277 177.981 176.600 0.175 0.000 0.988 43 E CA 1.113 57.600 56.400 0.146 0.000 0.804 43 E CB 0.112 29.873 29.700 0.103 0.000 0.745 43 E HN 0.328 nan 8.360 nan 0.000 0.458 44 D N -1.115 119.413 120.400 0.213 0.000 2.305 44 D HA -0.008 4.633 4.640 0.002 0.000 0.206 44 D C 1.631 177.967 176.300 0.060 0.000 0.974 44 D CA 0.753 54.918 54.000 0.276 0.000 0.871 44 D CB 0.276 41.257 40.800 0.301 0.000 0.947 44 D HN 0.233 nan 8.370 nan 0.000 0.516 45 G N -1.132 107.585 108.800 -0.138 0.000 2.850 45 G HA2 0.055 4.016 3.960 0.002 0.000 0.211 45 G HA3 0.055 4.016 3.960 0.002 0.000 0.211 45 G C 0.521 174.746 174.900 -1.125 0.000 1.124 45 G CA -0.189 44.295 45.100 -1.028 0.000 0.769 45 G HN 0.102 nan 8.290 nan 0.000 0.535 46 F N 0.996 120.847 119.950 -0.164 0.000 2.791 46 F HA 0.428 4.955 4.527 0.001 0.000 0.316 46 F C 1.424 177.188 175.800 -0.060 0.000 1.134 46 F CA -0.933 57.004 58.000 -0.106 0.000 1.222 46 F CB 0.799 39.764 39.000 -0.060 0.000 1.034 46 F HN 0.125 nan 8.300 nan 0.000 0.516 47 G N -0.134 108.681 108.800 0.025 0.000 2.574 47 G HA2 0.175 4.136 3.960 0.002 0.000 0.248 47 G HA3 0.175 4.136 3.960 0.002 0.000 0.248 47 G C 0.673 175.568 174.900 -0.009 0.000 1.422 47 G CA -0.080 45.044 45.100 0.040 0.000 1.051 47 G HN 0.132 nan 8.290 nan 0.000 0.560 48 E N -1.051 119.154 120.200 0.010 0.000 2.047 48 E HA -0.089 4.262 4.350 0.002 0.000 0.191 48 E C 0.557 177.142 176.600 -0.025 0.000 0.987 48 E CA 1.027 57.428 56.400 0.002 0.000 0.799 48 E CB -0.090 29.623 29.700 0.022 0.000 0.752 48 E HN 0.498 nan 8.360 nan 0.000 0.449 49 H N 0.478 119.448 119.070 -0.166 0.000 2.691 49 H HA 0.286 4.843 4.556 0.001 0.000 0.281 49 H C -2.459 172.584 175.328 -0.476 0.000 1.121 49 H CA -2.749 53.115 56.048 -0.305 0.000 1.254 49 H CB 0.672 30.214 29.762 -0.367 0.000 1.390 49 H HN -0.043 nan 8.280 nan 0.000 0.491 50 P HA -0.002 nan 4.420 nan 0.000 0.275 50 P C -0.221 176.480 177.300 -0.999 0.000 1.227 50 P CA -0.066 62.551 63.100 -0.804 0.000 0.781 50 P CB 0.976 32.168 31.700 -0.847 0.000 0.906 51 F N 1.421 121.077 119.950 -0.491 0.000 2.749 51 F HA 0.146 4.674 4.527 0.002 0.000 0.300 51 F C 0.907 176.594 175.800 -0.189 0.000 1.103 51 F CA 0.332 58.177 58.000 -0.258 0.000 1.342 51 F CB -0.027 38.941 39.000 -0.053 0.000 1.098 51 F HN 0.334 nan 8.300 nan 0.000 0.586 52 Y N -3.070 117.042 120.300 -0.313 0.000 2.670 52 Y HA 0.630 5.181 4.550 0.002 0.000 0.334 52 Y C -1.309 174.129 175.900 -0.769 0.000 1.185 52 Y CA -1.891 56.017 58.100 -0.321 0.000 1.053 52 Y CB 0.880 39.300 38.460 -0.066 0.000 1.298 52 Y HN -0.198 nan 8.280 nan 0.000 0.459 53 H N 0.406 119.250 119.070 -0.377 0.000 2.768 53 H HA 0.683 5.240 4.556 0.001 0.000 0.371 53 H C -1.339 173.767 175.328 -0.369 0.000 1.151 53 H CA -0.813 54.842 56.048 -0.656 0.000 1.165 53 H CB 2.273 31.337 29.762 -1.164 0.000 1.722 53 H HN 0.958 nan 8.280 nan 0.000 0.543 54 C N 3.041 122.368 119.300 0.045 0.000 2.626 54 C HA 0.571 5.032 4.460 0.002 0.000 0.310 54 C C -0.506 174.662 174.990 0.296 0.000 1.191 54 C CA -0.543 58.637 59.018 0.271 0.000 1.517 54 C CB 1.074 29.055 27.740 0.401 0.000 2.102 54 C HN 0.583 nan 8.230 nan 0.000 0.479 55 L N 4.161 125.568 121.223 0.307 0.000 2.346 55 L HA 0.840 5.181 4.340 0.002 0.000 0.276 55 L C -0.272 176.716 176.870 0.196 0.000 1.006 55 L CA -0.449 54.529 54.840 0.229 0.000 0.817 55 L CB 1.739 43.911 42.059 0.188 0.000 1.272 55 L HN 0.574 nan 8.230 nan 0.000 0.421 56 V N -0.231 119.776 119.914 0.154 0.000 3.001 56 V HA 0.927 5.048 4.120 0.002 0.000 0.314 56 V C -0.350 175.786 176.094 0.069 0.000 1.099 56 V CA -0.804 61.569 62.300 0.122 0.000 0.989 56 V CB 1.854 33.736 31.823 0.097 0.000 1.040 56 V HN 0.784 nan 8.190 nan 0.000 0.434 57 A N 1.990 124.824 122.820 0.023 0.000 2.273 57 A HA 0.695 5.016 4.320 0.002 0.000 0.320 57 A C -0.203 177.375 177.584 -0.010 0.000 1.358 57 A CA -0.417 51.628 52.037 0.013 0.000 0.910 57 A CB 0.347 19.298 19.000 -0.082 0.000 1.159 57 A HN 1.011 nan 8.150 nan 0.000 0.526 58 E N 2.486 122.714 120.200 0.046 0.000 2.166 58 E HA 0.539 4.890 4.350 0.002 0.000 0.275 58 E C -0.550 176.110 176.600 0.100 0.000 0.941 58 E CA -0.611 55.803 56.400 0.022 0.000 0.784 58 E CB 1.440 31.158 29.700 0.030 0.000 1.115 58 E HN 0.612 nan 8.360 nan 0.000 0.399 59 V N 1.422 121.403 119.914 0.112 0.000 2.975 59 V HA 0.667 4.788 4.120 0.002 0.000 0.318 59 V C -2.571 173.764 176.094 0.400 0.000 1.077 59 V CA -2.562 59.870 62.300 0.220 0.000 1.000 59 V CB 1.086 33.043 31.823 0.223 0.000 1.066 59 V HN 0.626 nan 8.190 nan 0.000 0.452 60 P HA 0.231 nan 4.420 nan 0.000 0.270 60 P C 0.325 177.726 177.300 0.168 0.000 1.223 60 P CA -0.285 62.987 63.100 0.287 0.000 0.785 60 P CB 0.603 32.432 31.700 0.215 0.000 0.923 61 K N 2.718 122.947 120.400 -0.286 0.000 2.059 61 K HA -0.225 4.096 4.320 0.002 0.000 0.212 61 K C 1.360 177.545 176.600 -0.691 0.000 1.050 61 K CA 1.875 57.453 56.287 -1.182 0.000 0.927 61 K CB -0.528 31.451 32.500 -0.868 0.000 0.714 61 K HN 0.488 nan 8.250 nan 0.000 0.447 62 E N -0.485 119.522 120.200 -0.321 0.000 2.505 62 E HA -0.154 4.197 4.350 0.002 0.000 0.197 62 E C 0.192 176.550 176.600 -0.403 0.000 1.111 62 E CA 0.781 56.990 56.400 -0.319 0.000 0.887 62 E CB -0.281 29.239 29.700 -0.300 0.000 0.913 62 E HN 0.545 nan 8.360 nan 0.000 0.517 63 H N -1.324 117.758 119.070 0.019 0.000 3.230 63 H HA 0.100 4.657 4.556 0.001 0.000 0.259 63 H C -0.196 175.380 175.328 0.413 0.000 1.195 63 H CA -0.591 55.569 56.048 0.187 0.000 1.112 63 H CB 0.117 29.995 29.762 0.192 0.000 1.638 63 H HN 0.052 nan 8.280 nan 0.000 0.624 64 W N 3.221 124.627 121.300 0.177 0.000 2.042 64 W HA 0.080 4.740 4.660 0.001 0.000 0.358 64 W C 1.373 177.993 176.519 0.169 0.000 1.325 64 W CA -0.310 57.114 57.345 0.132 0.000 1.311 64 W CB -0.020 29.474 29.460 0.056 0.000 1.210 64 W HN -0.019 nan 8.180 nan 0.000 0.620 65 T N -1.118 113.651 114.554 0.360 0.000 2.813 65 T HA 0.132 4.483 4.350 0.002 0.000 0.297 65 T C -1.679 173.125 174.700 0.173 0.000 1.036 65 T CA -1.074 61.193 62.100 0.277 0.000 1.044 65 T CB 1.004 69.999 68.868 0.212 0.000 0.993 65 T HN 0.072 nan 8.240 nan 0.000 0.535 66 P HA -0.059 nan 4.420 nan 0.000 0.216 66 P C 1.091 178.398 177.300 0.011 0.000 1.150 66 P CA 1.000 64.141 63.100 0.068 0.000 0.837 66 P CB -0.009 31.729 31.700 0.062 0.000 0.786 67 E N -1.574 118.589 120.200 -0.060 0.000 2.478 67 E HA 0.140 4.491 4.350 0.002 0.000 0.198 67 E C 1.329 177.744 176.600 -0.308 0.000 1.046 67 E CA 0.903 57.184 56.400 -0.199 0.000 0.870 67 E CB -0.870 28.652 29.700 -0.296 0.000 0.818 67 E HN 0.202 nan 8.360 nan 0.000 0.527 68 G N 0.792 109.495 108.800 -0.162 0.000 2.140 68 G HA2 -0.219 3.742 3.960 0.002 0.000 0.211 68 G HA3 -0.219 3.742 3.960 0.002 0.000 0.211 68 G C -0.436 174.367 174.900 -0.161 0.000 1.013 68 G CA -0.377 44.733 45.100 0.016 0.000 0.705 68 G HN 0.272 nan 8.290 nan 0.000 0.508 69 H N 0.437 119.468 119.070 -0.065 0.000 2.487 69 H HA 0.563 5.119 4.556 0.001 0.000 0.333 69 H C 1.440 176.439 175.328 -0.548 0.000 1.114 69 H CA 0.128 55.999 56.048 -0.295 0.000 1.310 69 H CB 1.814 31.464 29.762 -0.187 0.000 1.462 69 H HN 0.334 nan 8.280 nan 0.000 0.516 70 S N 2.065 117.302 115.700 -0.772 0.000 2.511 70 S HA 0.115 4.586 4.470 0.002 0.000 0.214 70 S C 0.627 174.974 174.600 -0.423 0.000 0.997 70 S CA -0.174 57.428 58.200 -0.997 0.000 0.908 70 S CB 0.360 62.789 63.200 -1.284 0.000 0.803 70 S HN 0.290 nan 8.310 nan 0.000 0.504 71 I N 3.579 123.958 120.570 -0.319 0.000 2.321 71 I HA 0.299 4.470 4.170 0.002 0.000 0.291 71 I C 0.743 176.710 176.117 -0.250 0.000 0.998 71 I CA -0.680 60.483 61.300 -0.228 0.000 1.227 71 I CB 1.359 39.248 38.000 -0.185 0.000 1.368 71 I HN 0.224 nan 8.210 nan 0.000 0.466 72 V N 2.959 122.699 119.914 -0.290 0.000 3.276 72 V HA 0.769 4.890 4.120 0.002 0.000 0.319 72 V C 0.383 176.350 176.094 -0.212 0.000 1.427 72 V CA 0.094 62.163 62.300 -0.387 0.000 1.102 72 V CB 0.336 31.604 31.823 -0.926 0.000 1.020 72 V HN 0.810 nan 8.190 nan 0.000 0.456 73 G N 0.603 109.345 108.800 -0.097 0.000 2.579 73 G HA2 0.628 4.589 3.960 0.002 0.000 0.292 73 G HA3 0.628 4.589 3.960 0.002 0.000 0.292 73 G C -1.588 173.376 174.900 0.107 0.000 1.484 73 G CA -0.074 45.001 45.100 -0.041 0.000 0.813 73 G HN 1.141 nan 8.290 nan 0.000 0.515 74 F N -1.020 118.815 119.950 -0.191 0.000 2.773 74 F HA 0.925 5.452 4.527 0.001 0.000 0.314 74 F C -1.030 174.656 175.800 -0.189 0.000 1.160 74 F CA -1.354 56.565 58.000 -0.135 0.000 0.920 74 F CB 1.230 40.201 39.000 -0.048 0.000 1.323 74 F HN 1.412 nan 8.300 nan 0.000 0.457 75 A N 3.043 125.595 122.820 -0.446 0.000 2.427 75 A HA 0.756 5.077 4.320 0.002 0.000 0.298 75 A C -1.641 175.934 177.584 -0.015 0.000 1.036 75 A CA -0.606 51.182 52.037 -0.415 0.000 0.701 75 A CB 1.703 20.651 19.000 -0.086 0.000 1.250 75 A HN 1.167 nan 8.150 nan 0.000 0.412 76 M N 3.181 122.774 119.600 -0.012 0.000 2.383 76 M HA 0.776 5.257 4.480 0.002 0.000 0.325 76 M C -1.582 174.829 176.300 0.185 0.000 1.092 76 M CA -0.621 54.796 55.300 0.195 0.000 0.961 76 M CB 1.544 34.286 32.600 0.237 0.000 1.672 76 M HN 0.943 nan 8.290 nan 0.000 0.438 77 Y N 2.707 123.051 120.300 0.073 0.000 2.670 77 Y HA 0.810 5.361 4.550 0.001 0.000 0.334 77 Y C -2.149 173.737 175.900 -0.023 0.000 1.185 77 Y CA -1.283 56.739 58.100 -0.129 0.000 1.053 77 Y CB 0.947 39.290 38.460 -0.196 0.000 1.298 77 Y HN 0.759 nan 8.280 nan 0.000 0.459 78 Y N -1.526 118.832 120.300 0.096 0.000 2.689 78 Y HA 0.762 5.313 4.550 0.001 0.000 0.333 78 Y C -2.140 173.685 175.900 -0.125 0.000 1.208 78 Y CA -2.390 55.666 58.100 -0.073 0.000 1.055 78 Y CB 1.009 39.507 38.460 0.062 0.000 1.304 78 Y HN 0.505 nan 8.280 nan 0.000 0.455 79 F N 1.239 121.492 119.950 0.506 0.000 2.404 79 F HA 0.717 5.244 4.527 0.001 0.000 0.339 79 F C 0.607 176.618 175.800 0.352 0.000 1.105 79 F CA -0.370 57.839 58.000 0.349 0.000 1.087 79 F CB 2.040 41.189 39.000 0.249 0.000 1.143 79 F HN 0.707 nan 8.300 nan 0.000 0.491 80 T N -0.952 113.868 114.554 0.443 0.000 2.883 80 T HA 0.635 4.985 4.350 0.002 0.000 0.284 80 T C -1.800 173.084 174.700 0.307 0.000 1.041 80 T CA -0.842 61.450 62.100 0.319 0.000 1.007 80 T CB 1.865 70.860 68.868 0.211 0.000 1.220 80 T HN 0.461 nan 8.240 nan 0.000 0.552 81 Y N -0.039 120.304 120.300 0.070 0.000 2.457 81 Y HA 0.565 5.116 4.550 0.002 0.000 0.343 81 Y C -1.342 174.554 175.900 -0.006 0.000 0.994 81 Y CA -1.000 57.122 58.100 0.037 0.000 1.031 81 Y CB 2.193 40.676 38.460 0.039 0.000 1.246 81 Y HN 1.006 nan 8.280 nan 0.000 0.449 82 D N 5.934 126.112 120.400 -0.369 0.000 2.375 82 D HA 0.433 5.073 4.640 0.002 0.000 0.247 82 D C -2.190 173.950 176.300 -0.265 0.000 1.061 82 D CA -2.345 51.502 54.000 -0.255 0.000 0.834 82 D CB 2.501 43.166 40.800 -0.224 0.000 1.247 82 D HN 0.232 nan 8.370 nan 0.000 0.489 83 P HA -0.071 nan 4.420 nan 0.000 0.221 83 P C 0.393 177.855 177.300 0.271 0.000 1.145 83 P CA 0.795 63.960 63.100 0.109 0.000 0.795 83 P CB 0.139 31.912 31.700 0.122 0.000 0.775 84 W N -0.411 120.843 121.300 -0.077 0.000 2.580 84 W HA 0.270 4.931 4.660 0.001 0.000 0.287 84 W C 2.060 178.528 176.519 -0.085 0.000 1.175 84 W CA 0.261 57.572 57.345 -0.057 0.000 1.409 84 W CB -1.089 28.351 29.460 -0.033 0.000 1.101 84 W HN -0.077 nan 8.180 nan 0.000 0.558 85 I N -2.451 118.176 120.570 0.096 0.000 4.057 85 I HA 0.569 4.740 4.170 0.002 0.000 0.334 85 I C 1.071 177.093 176.117 -0.158 0.000 1.308 85 I CA 0.787 62.083 61.300 -0.007 0.000 1.125 85 I CB -0.197 37.818 38.000 0.024 0.000 1.034 85 I HN 0.081 nan 8.210 nan 0.000 0.401 86 G N 2.398 110.956 108.800 -0.404 0.000 2.484 86 G HA2 -0.222 3.739 3.960 0.002 0.000 0.225 86 G HA3 -0.222 3.739 3.960 0.002 0.000 0.225 86 G C -0.579 173.925 174.900 -0.661 0.000 1.250 86 G CA -0.336 44.279 45.100 -0.809 0.000 0.926 86 G HN 0.425 nan 8.290 nan 0.000 0.581 87 K N 0.229 120.472 120.400 -0.263 0.000 2.504 87 K HA 0.329 4.650 4.320 0.002 0.000 0.278 87 K C 0.207 176.806 176.600 -0.001 0.000 1.025 87 K CA 0.604 56.916 56.287 0.041 0.000 1.093 87 K CB 0.023 32.593 32.500 0.117 0.000 0.873 87 K HN 0.438 nan 8.250 nan 0.000 0.483 88 L N 3.177 124.441 121.223 0.068 0.000 2.350 88 L HA 0.509 4.850 4.340 0.002 0.000 0.260 88 L C -0.783 176.201 176.870 0.190 0.000 1.015 88 L CA -1.137 53.707 54.840 0.006 0.000 0.821 88 L CB 1.623 43.560 42.059 -0.204 0.000 1.370 88 L HN 0.499 nan 8.230 nan 0.000 0.416 89 L N 1.560 122.851 121.223 0.114 0.000 2.272 89 L HA 0.431 4.772 4.340 0.002 0.000 0.289 89 L C -1.526 175.357 176.870 0.023 0.000 1.032 89 L CA -0.478 54.428 54.840 0.110 0.000 0.810 89 L CB 1.066 43.142 42.059 0.028 0.000 1.205 89 L HN 0.521 nan 8.230 nan 0.000 0.422 90 Y N 5.836 126.058 120.300 -0.131 0.000 2.369 90 Y HA 0.387 4.938 4.550 0.001 0.000 0.337 90 Y C -0.719 175.008 175.900 -0.289 0.000 0.961 90 Y CA -0.711 57.273 58.100 -0.192 0.000 1.186 90 Y CB 1.525 39.832 38.460 -0.254 0.000 1.139 90 Y HN 0.575 nan 8.280 nan 0.000 0.494 91 L N 6.139 127.002 121.223 -0.601 0.000 2.283 91 L HA 0.310 4.651 4.340 0.002 0.000 0.287 91 L C 0.773 177.358 176.870 -0.475 0.000 1.073 91 L CA 0.345 54.946 54.840 -0.398 0.000 0.822 91 L CB 0.979 42.819 42.059 -0.365 0.000 1.186 91 L HN 0.802 nan 8.230 nan 0.000 0.436 92 E N 2.465 122.546 120.200 -0.198 0.000 2.075 92 E HA 0.066 4.417 4.350 0.002 0.000 0.190 92 E C -0.410 176.222 176.600 0.053 0.000 0.969 92 E CA 1.035 57.457 56.400 0.038 0.000 0.815 92 E CB 0.365 30.189 29.700 0.206 0.000 0.776 92 E HN 0.733 nan 8.360 nan 0.000 0.457 93 D N -1.650 118.754 120.400 0.007 0.000 2.661 93 D HA 0.353 4.994 4.640 0.002 0.000 0.228 93 D C -1.683 174.516 176.300 -0.168 0.000 1.183 93 D CA -0.506 53.473 54.000 -0.035 0.000 0.844 93 D CB 1.406 42.224 40.800 0.029 0.000 1.555 93 D HN 0.021 nan 8.370 nan 0.000 0.453 94 F N 2.525 122.281 119.950 -0.323 0.000 2.722 94 F HA 0.530 5.058 4.527 0.002 0.000 0.336 94 F C -2.176 173.546 175.800 -0.131 0.000 1.216 94 F CA -0.758 57.046 58.000 -0.327 0.000 1.065 94 F CB 0.974 39.885 39.000 -0.149 0.000 1.325 94 F HN 0.199 nan 8.300 nan 0.000 0.524 95 F N 6.139 125.755 119.950 -0.558 0.000 2.628 95 F HA 0.783 5.311 4.527 0.001 0.000 0.309 95 F C -2.103 173.546 175.800 -0.252 0.000 1.108 95 F CA -0.794 57.065 58.000 -0.235 0.000 0.971 95 F CB 1.811 40.797 39.000 -0.022 0.000 1.279 95 F HN 0.156 nan 8.300 nan 0.000 0.441 96 V N 6.611 125.958 119.914 -0.945 0.000 2.525 96 V HA 0.349 4.470 4.120 0.002 0.000 0.299 96 V C 0.091 175.615 176.094 -0.950 0.000 1.034 96 V CA -0.835 61.043 62.300 -0.704 0.000 0.863 96 V CB 1.792 33.346 31.823 -0.448 0.000 0.999 96 V HN 0.825 nan 8.190 nan 0.000 0.423 97 M N 2.230 121.520 119.600 -0.517 0.000 2.246 97 M HA 0.006 4.487 4.480 0.002 0.000 0.327 97 M C 1.860 178.138 176.300 -0.037 0.000 1.090 97 M CA 0.622 55.810 55.300 -0.187 0.000 1.087 97 M CB 0.458 33.133 32.600 0.126 0.000 1.587 97 M HN 0.884 nan 8.290 nan 0.000 0.444 98 S N 1.454 117.191 115.700 0.060 0.000 2.380 98 S HA -0.209 4.262 4.470 0.002 0.000 0.229 98 S C 1.148 175.791 174.600 0.071 0.000 1.050 98 S CA 2.175 60.424 58.200 0.082 0.000 1.100 98 S CB -0.215 63.071 63.200 0.143 0.000 0.984 98 S HN 0.790 nan 8.310 nan 0.000 0.434 99 D N -0.802 119.654 120.400 0.093 0.000 2.378 99 D HA 0.001 4.642 4.640 0.002 0.000 0.227 99 D C 0.262 176.439 176.300 -0.205 0.000 1.012 99 D CA 0.639 54.600 54.000 -0.066 0.000 0.905 99 D CB -0.044 40.655 40.800 -0.168 0.000 0.895 99 D HN 0.625 nan 8.370 nan 0.000 0.532 100 Y N 0.110 120.465 120.300 0.091 0.000 2.612 100 Y HA 0.247 4.798 4.550 0.002 0.000 0.250 100 Y C 0.732 176.712 175.900 0.134 0.000 1.175 100 Y CA -0.483 57.684 58.100 0.112 0.000 1.205 100 Y CB 0.508 38.943 38.460 -0.042 0.000 1.201 100 Y HN -0.331 nan 8.280 nan 0.000 0.532 101 R N -0.324 120.259 120.500 0.138 0.000 2.500 101 R HA 0.514 4.855 4.340 0.002 0.000 0.275 101 R C 1.060 177.296 176.300 -0.107 0.000 1.051 101 R CA 0.451 56.538 56.100 -0.022 0.000 1.088 101 R CB 0.848 31.085 30.300 -0.104 0.000 1.063 101 R HN 0.376 nan 8.270 nan 0.000 0.511 102 G N 0.929 109.627 108.800 -0.170 0.000 2.217 102 G HA2 -0.281 3.680 3.960 0.002 0.000 0.246 102 G HA3 -0.281 3.680 3.960 0.002 0.000 0.246 102 G C 0.390 175.082 174.900 -0.347 0.000 0.990 102 G CA -0.128 44.798 45.100 -0.291 0.000 0.627 102 G HN 0.558 nan 8.290 nan 0.000 0.522 103 F N 1.230 121.143 119.950 -0.061 0.000 2.765 103 F HA 0.439 4.967 4.527 0.002 0.000 0.302 103 F C 2.058 177.876 175.800 0.030 0.000 1.111 103 F CA 1.025 59.022 58.000 -0.004 0.000 1.359 103 F CB 0.732 39.734 39.000 0.003 0.000 1.097 103 F HN 0.806 nan 8.300 nan 0.000 0.577 104 G N 0.323 109.179 108.800 0.094 0.000 2.144 104 G HA2 -0.265 3.696 3.960 0.002 0.000 0.218 104 G HA3 -0.265 3.696 3.960 0.002 0.000 0.218 104 G C 1.054 175.945 174.900 -0.015 0.000 0.988 104 G CA 0.319 45.494 45.100 0.126 0.000 0.659 104 G HN 0.388 nan 8.290 nan 0.000 0.522 105 I N 0.860 121.217 120.570 -0.355 0.000 2.202 105 I HA -0.019 4.152 4.170 0.002 0.000 0.242 105 I C 2.994 179.008 176.117 -0.172 0.000 1.091 105 I CA 1.702 62.652 61.300 -0.583 0.000 1.368 105 I CB -0.535 37.058 38.000 -0.679 0.000 1.058 105 I HN 0.263 nan 8.210 nan 0.000 0.410 106 G N 0.086 108.827 108.800 -0.098 0.000 2.440 106 G HA2 -0.242 3.719 3.960 0.002 0.000 0.218 106 G HA3 -0.242 3.719 3.960 0.002 0.000 0.218 106 G C 1.772 176.922 174.900 0.416 0.000 1.154 106 G CA 1.046 46.220 45.100 0.124 0.000 0.767 106 G HN 0.339 nan 8.290 nan 0.000 0.552 107 S N 0.263 116.162 115.700 0.332 0.000 2.368 107 S HA -0.073 4.398 4.470 0.002 0.000 0.224 107 S C 2.204 176.934 174.600 0.217 0.000 1.029 107 S CA 1.477 59.853 58.200 0.293 0.000 0.988 107 S CB -0.155 63.175 63.200 0.217 0.000 0.838 107 S HN 0.455 nan 8.310 nan 0.000 0.462 108 E N 1.452 121.780 120.200 0.214 0.000 2.106 108 E HA -0.028 4.323 4.350 0.002 0.000 0.192 108 E C 1.754 178.460 176.600 0.177 0.000 0.984 108 E CA 0.959 57.493 56.400 0.222 0.000 0.806 108 E CB -0.339 29.592 29.700 0.385 0.000 0.750 108 E HN 0.524 nan 8.360 nan 0.000 0.458 109 I N -0.068 120.601 120.570 0.164 0.000 2.179 109 I HA -0.255 3.916 4.170 0.002 0.000 0.242 109 I C 2.275 178.512 176.117 0.199 0.000 1.088 109 I CA 0.823 62.204 61.300 0.136 0.000 1.357 109 I CB -0.208 37.787 38.000 -0.009 0.000 1.051 109 I HN 0.143 nan 8.210 nan 0.000 0.409 110 L N 0.650 122.045 121.223 0.287 0.000 2.131 110 L HA -0.236 4.105 4.340 0.002 0.000 0.210 110 L C 2.629 179.535 176.870 0.059 0.000 1.092 110 L CA 1.323 56.256 54.840 0.154 0.000 0.759 110 L CB -0.419 41.696 42.059 0.094 0.000 0.903 110 L HN 0.244 nan 8.230 nan 0.000 0.435 111 K N 0.290 120.739 120.400 0.082 0.000 2.025 111 K HA -0.194 4.127 4.320 0.002 0.000 0.207 111 K C 1.748 178.369 176.600 0.035 0.000 1.049 111 K CA 1.859 58.177 56.287 0.051 0.000 0.933 111 K CB 0.023 32.566 32.500 0.071 0.000 0.714 111 K HN 0.240 nan 8.250 nan 0.000 0.438 112 N N 0.654 119.385 118.700 0.050 0.000 2.244 112 N HA -0.076 4.665 4.740 0.002 0.000 0.183 112 N C 1.622 177.118 175.510 -0.023 0.000 1.016 112 N CA 0.833 53.902 53.050 0.031 0.000 0.866 112 N CB 0.010 38.533 38.487 0.060 0.000 0.980 112 N HN 0.150 nan 8.380 nan 0.000 0.430 113 L N -0.476 120.714 121.223 -0.055 0.000 2.141 113 L HA -0.059 4.282 4.340 0.002 0.000 0.209 113 L C 2.042 178.826 176.870 -0.144 0.000 1.094 113 L CA 0.748 55.479 54.840 -0.181 0.000 0.763 113 L CB -0.235 41.715 42.059 -0.181 0.000 0.908 113 L HN 0.138 nan 8.230 nan 0.000 0.437 114 S N -0.585 115.071 115.700 -0.072 0.000 2.368 114 S HA -0.190 4.281 4.470 0.002 0.000 0.224 114 S C 1.917 176.499 174.600 -0.030 0.000 1.029 114 S CA 1.114 59.287 58.200 -0.046 0.000 0.988 114 S CB -0.115 63.069 63.200 -0.026 0.000 0.838 114 S HN 0.466 nan 8.310 nan 0.000 0.462 115 Q N 0.364 120.152 119.800 -0.020 0.000 2.119 115 Q HA -0.041 4.300 4.340 0.002 0.000 0.201 115 Q C 2.217 178.215 176.000 -0.004 0.000 0.972 115 Q CA 1.183 56.983 55.803 -0.005 0.000 0.847 115 Q CB -0.339 28.403 28.738 0.007 0.000 0.903 115 Q HN 0.352 nan 8.270 nan 0.000 0.433 116 V N 1.126 121.026 119.914 -0.024 0.000 2.407 116 V HA -0.264 3.857 4.120 0.002 0.000 0.248 116 V C 2.264 178.388 176.094 0.049 0.000 1.055 116 V CA 1.774 64.077 62.300 0.005 0.000 1.049 116 V CB -0.870 30.905 31.823 -0.081 0.000 0.662 116 V HN 0.393 nan 8.190 nan 0.000 0.455 117 A N -0.485 122.340 122.820 0.008 0.000 1.898 117 A HA -0.181 4.140 4.320 0.002 0.000 0.216 117 A C 2.181 179.785 177.584 0.032 0.000 1.181 117 A CA 1.826 53.892 52.037 0.049 0.000 0.620 117 A CB -0.416 18.587 19.000 0.005 0.000 0.819 117 A HN 0.401 nan 8.150 nan 0.000 0.442 118 M N -0.616 118.991 119.600 0.011 0.000 2.296 118 M HA -0.029 4.452 4.480 0.002 0.000 0.265 118 M C 1.954 178.255 176.300 0.001 0.000 1.064 118 M CA 1.453 56.756 55.300 0.005 0.000 1.109 118 M CB -1.096 31.505 32.600 0.002 0.000 1.396 118 M HN 0.483 nan 8.290 nan 0.000 0.430 119 K N -0.197 120.205 120.400 0.004 0.000 2.057 119 K HA -0.147 4.174 4.320 0.002 0.000 0.206 119 K C 2.265 178.846 176.600 -0.031 0.000 1.050 119 K CA 1.368 57.651 56.287 -0.006 0.000 0.935 119 K CB -0.135 32.368 32.500 0.006 0.000 0.715 119 K HN 0.467 nan 8.250 nan 0.000 0.439 120 C N 0.705 119.984 119.300 -0.035 0.000 2.432 120 C HA 0.117 4.578 4.460 0.002 0.000 0.282 120 C C 0.549 175.487 174.990 -0.086 0.000 1.388 120 C CA 0.233 59.176 59.018 -0.125 0.000 1.777 120 C CB -0.837 26.803 27.740 -0.165 0.000 1.882 120 C HN 0.578 nan 8.230 nan 0.000 0.520 121 R N -0.950 119.530 120.500 -0.033 0.000 3.774 121 R HA -0.149 4.192 4.340 0.002 0.000 0.320 121 R C -0.081 176.215 176.300 -0.007 0.000 1.175 121 R CA 0.850 56.939 56.100 -0.018 0.000 0.849 121 R CB -2.983 27.303 30.300 -0.023 0.000 1.365 121 R HN 0.678 nan 8.270 nan 0.000 0.502 122 C N 0.962 120.266 119.300 0.008 0.000 2.644 122 C HA 0.169 4.630 4.460 0.002 0.000 0.417 122 C C 2.259 177.256 174.990 0.013 0.000 1.304 122 C CA 0.367 59.403 59.018 0.030 0.000 2.035 122 C CB 1.259 29.056 27.740 0.095 0.000 2.673 122 C HN 0.618 nan 8.230 nan 0.000 0.602 123 S N 1.212 116.910 115.700 -0.004 0.000 2.470 123 S HA 0.067 4.538 4.470 0.002 0.000 0.225 123 S C 0.558 175.161 174.600 0.006 0.000 1.006 123 S CA 0.457 58.654 58.200 -0.004 0.000 0.934 123 S CB 0.011 63.203 63.200 -0.014 0.000 0.778 123 S HN 0.816 nan 8.310 nan 0.000 0.517 124 S N -0.475 115.221 115.700 -0.007 0.000 2.595 124 S HA 0.576 5.047 4.470 0.002 0.000 0.270 124 S C -1.811 172.796 174.600 0.012 0.000 1.145 124 S CA -0.862 57.355 58.200 0.028 0.000 0.825 124 S CB 1.445 64.708 63.200 0.106 0.000 1.107 124 S HN 0.414 nan 8.310 nan 0.000 0.461 125 M N 3.254 122.916 119.600 0.102 0.000 2.181 125 M HA 0.508 4.989 4.480 0.002 0.000 0.323 125 M C -1.444 175.025 176.300 0.283 0.000 1.004 125 M CA -0.286 55.078 55.300 0.108 0.000 0.941 125 M CB 0.924 33.560 32.600 0.060 0.000 1.579 125 M HN 0.842 nan 8.290 nan 0.000 0.427 126 H N 4.766 123.828 119.070 -0.014 0.000 2.573 126 H HA 0.776 5.333 4.556 0.002 0.000 0.351 126 H C -1.404 173.762 175.328 -0.271 0.000 1.163 126 H CA -0.752 55.199 56.048 -0.163 0.000 1.205 126 H CB 1.613 31.358 29.762 -0.027 0.000 1.605 126 H HN 0.677 nan 8.280 nan 0.000 0.525 127 F N -0.803 118.933 119.950 -0.358 0.000 2.770 127 F HA 0.443 4.971 4.527 0.002 0.000 0.313 127 F C -2.228 173.390 175.800 -0.304 0.000 1.154 127 F CA -1.275 56.406 58.000 -0.532 0.000 0.923 127 F CB 0.808 39.463 39.000 -0.576 0.000 1.301 127 F HN 0.210 nan 8.300 nan 0.000 0.449 128 L N 1.996 123.200 121.223 -0.032 0.000 2.344 128 L HA 0.916 5.256 4.340 0.002 0.000 0.272 128 L C -0.863 176.024 176.870 0.029 0.000 1.035 128 L CA -1.390 53.440 54.840 -0.016 0.000 0.807 128 L CB 1.867 43.966 42.059 0.067 0.000 1.237 128 L HN 0.590 nan 8.230 nan 0.000 0.442 129 V N 0.941 120.841 119.914 -0.023 0.000 2.777 129 V HA 0.433 4.554 4.120 0.002 0.000 0.306 129 V C -0.079 175.929 176.094 -0.143 0.000 1.112 129 V CA -0.873 61.411 62.300 -0.026 0.000 0.917 129 V CB 1.847 33.696 31.823 0.043 0.000 1.018 129 V HN 0.866 nan 8.190 nan 0.000 0.426 130 A N 2.574 125.199 122.820 -0.324 0.000 2.488 130 A HA 0.329 4.650 4.320 0.002 0.000 0.249 130 A C 1.072 178.321 177.584 -0.559 0.000 1.083 130 A CA 0.025 51.694 52.037 -0.613 0.000 0.768 130 A CB 0.025 18.106 19.000 -1.532 0.000 1.017 130 A HN 0.982 nan 8.150 nan 0.000 0.496 131 E N 2.214 122.246 120.200 -0.281 0.000 2.209 131 E HA -0.190 4.161 4.350 0.002 0.000 0.196 131 E C 1.077 177.660 176.600 -0.028 0.000 0.993 131 E CA 1.659 58.009 56.400 -0.085 0.000 0.819 131 E CB -0.089 29.642 29.700 0.052 0.000 0.745 131 E HN 1.014 nan 8.360 nan 0.000 0.477 132 W N 0.426 121.760 121.300 0.057 0.000 3.003 132 W HA 0.186 4.847 4.660 0.002 0.000 0.257 132 W C 0.535 177.086 176.519 0.054 0.000 1.308 132 W CA -0.381 56.995 57.345 0.051 0.000 1.529 132 W CB -0.553 28.938 29.460 0.051 0.000 1.115 132 W HN -0.123 nan 8.180 nan 0.000 0.659 133 N N 2.463 120.949 118.700 -0.356 0.000 3.298 133 N HA 0.021 4.762 4.740 0.002 0.000 0.292 133 N C 1.097 176.559 175.510 -0.079 0.000 1.271 133 N CA 0.088 53.004 53.050 -0.224 0.000 1.184 133 N CB 0.225 38.395 38.487 -0.529 0.000 1.452 133 N HN -0.079 nan 8.380 nan 0.000 0.534 134 E N 1.800 122.008 120.200 0.013 0.000 2.086 134 E HA -0.140 4.211 4.350 0.002 0.000 0.200 134 E C -0.948 175.661 176.600 0.015 0.000 1.012 134 E CA 1.728 58.141 56.400 0.021 0.000 0.812 134 E CB -0.543 29.183 29.700 0.043 0.000 0.743 134 E HN 0.470 nan 8.360 nan 0.000 0.453 135 P HA -0.202 nan 4.420 nan 0.000 0.214 135 P C 1.499 178.785 177.300 -0.024 0.000 1.169 135 P CA 2.109 65.205 63.100 -0.007 0.000 0.908 135 P CB -0.212 31.478 31.700 -0.016 0.000 0.791 136 S N -1.652 114.018 115.700 -0.049 0.000 2.382 136 S HA -0.136 4.335 4.470 0.002 0.000 0.228 136 S C 1.800 176.409 174.600 0.015 0.000 1.027 136 S CA 0.931 59.074 58.200 -0.096 0.000 0.991 136 S CB -1.060 62.128 63.200 -0.020 0.000 0.823 136 S HN -0.042 nan 8.310 nan 0.000 0.469 137 I N 1.897 122.513 120.570 0.077 0.000 2.113 137 I HA -0.221 3.950 4.170 0.002 0.000 0.238 137 I C 2.159 178.332 176.117 0.093 0.000 1.070 137 I CA 1.219 62.594 61.300 0.125 0.000 1.332 137 I CB -0.594 37.440 38.000 0.056 0.000 1.044 137 I HN 0.289 nan 8.210 nan 0.000 0.402 138 N N 0.794 119.525 118.700 0.051 0.000 2.205 138 N HA -0.226 4.515 4.740 0.002 0.000 0.186 138 N C 1.761 177.288 175.510 0.030 0.000 1.015 138 N CA 1.373 54.443 53.050 0.035 0.000 0.862 138 N CB -0.551 37.953 38.487 0.028 0.000 0.986 138 N HN 0.319 nan 8.380 nan 0.000 0.429 139 F N 1.181 121.035 119.950 -0.160 0.000 2.102 139 F HA -0.176 4.352 4.527 0.001 0.000 0.298 139 F C 1.895 177.561 175.800 -0.223 0.000 1.105 139 F CA 1.251 59.097 58.000 -0.258 0.000 1.239 139 F CB -0.537 38.189 39.000 -0.457 0.000 0.991 139 F HN -0.099 nan 8.300 nan 0.000 0.474 140 Y N 0.944 121.131 120.300 -0.189 0.000 2.220 140 Y HA -0.100 4.451 4.550 0.001 0.000 0.291 140 Y C 2.400 178.198 175.900 -0.169 0.000 1.129 140 Y CA 1.152 59.095 58.100 -0.261 0.000 1.161 140 Y CB -0.925 37.553 38.460 0.030 0.000 0.997 140 Y HN -0.054 nan 8.280 nan 0.000 0.522 141 K N 0.441 120.876 120.400 0.059 0.000 2.063 141 K HA -0.153 4.168 4.320 0.002 0.000 0.208 141 K C 1.930 178.508 176.600 -0.037 0.000 1.048 141 K CA 1.222 57.515 56.287 0.010 0.000 0.928 141 K CB -0.500 32.007 32.500 0.012 0.000 0.713 141 K HN 0.339 nan 8.250 nan 0.000 0.442 142 R N 0.711 121.169 120.500 -0.069 0.000 2.341 142 R HA -0.049 4.292 4.340 0.002 0.000 0.213 142 R C 1.266 177.503 176.300 -0.104 0.000 1.082 142 R CA 0.665 56.718 56.100 -0.078 0.000 1.017 142 R CB -0.006 30.246 30.300 -0.080 0.000 0.860 142 R HN 0.152 nan 8.270 nan 0.000 0.473 143 R N -1.015 119.406 120.500 -0.132 0.000 2.577 143 R HA 0.147 4.488 4.340 0.002 0.000 0.344 143 R C 0.627 176.887 176.300 -0.067 0.000 1.037 143 R CA 0.402 56.425 56.100 -0.128 0.000 1.102 143 R CB 1.328 31.488 30.300 -0.233 0.000 1.313 143 R HN 0.286 nan 8.270 nan 0.000 0.561 144 G N 0.407 109.181 108.800 -0.044 0.000 2.195 144 G HA2 -0.291 3.670 3.960 0.002 0.000 0.224 144 G HA3 -0.291 3.670 3.960 0.002 0.000 0.224 144 G C 0.329 175.216 174.900 -0.023 0.000 0.990 144 G CA -0.142 44.941 45.100 -0.028 0.000 0.639 144 G HN 0.473 nan 8.290 nan 0.000 0.514 145 A N 0.211 123.029 122.820 -0.004 0.000 2.483 145 A HA 0.696 5.017 4.320 0.002 0.000 0.238 145 A C 0.800 178.343 177.584 -0.068 0.000 1.070 145 A CA 1.300 53.321 52.037 -0.026 0.000 0.770 145 A CB 0.331 19.368 19.000 0.061 0.000 1.008 145 A HN 2.051 nan 8.150 nan 0.000 0.497 146 S N 1.207 116.829 115.700 -0.131 0.000 2.564 146 S HA 0.526 4.997 4.470 0.002 0.000 0.274 146 S C -1.149 173.348 174.600 -0.172 0.000 1.124 146 S CA -0.994 57.135 58.200 -0.117 0.000 0.869 146 S CB 1.141 64.289 63.200 -0.087 0.000 1.105 146 S HN 0.584 nan 8.310 nan 0.000 0.472 147 D N 0.768 121.089 120.400 -0.132 0.000 2.458 147 D HA 0.486 5.127 4.640 0.002 0.000 0.243 147 D C -0.289 175.919 176.300 -0.153 0.000 1.146 147 D CA 0.418 54.333 54.000 -0.142 0.000 0.877 147 D CB 0.433 41.180 40.800 -0.088 0.000 1.176 147 D HN 0.447 nan 8.370 nan 0.000 0.461 154 W N 0.467 121.782 121.300 0.025 0.000 2.655 154 W HA 0.810 5.472 4.660 0.002 0.000 0.358 154 W C 0.496 177.053 176.519 0.063 0.000 1.100 154 W CA -0.929 56.444 57.345 0.046 0.000 1.195 154 W CB 1.424 30.903 29.460 0.031 0.000 1.403 154 W HN 0.041 nan 8.180 nan 0.000 0.589 155 R N 1.748 122.471 120.500 0.372 0.000 2.561 155 R HA 0.470 4.811 4.340 0.002 0.000 0.297 155 R C -1.318 175.153 176.300 0.285 0.000 0.969 155 R CA -1.419 54.830 56.100 0.249 0.000 0.879 155 R CB 1.993 32.411 30.300 0.196 0.000 1.178 155 R HN 0.333 nan 8.270 nan 0.000 0.445 156 L N 3.664 124.958 121.223 0.118 0.000 2.369 156 L HA 0.303 4.644 4.340 0.002 0.000 0.279 156 L C -1.169 175.702 176.870 0.001 0.000 1.108 156 L CA 0.594 55.494 54.840 0.101 0.000 0.852 156 L CB -0.145 41.940 42.059 0.044 0.000 1.169 156 L HN 0.436 nan 8.230 nan 0.000 0.452 157 F N 4.571 124.546 119.950 0.042 0.000 2.509 157 F HA 0.615 5.143 4.527 0.001 0.000 0.334 157 F C 0.134 175.945 175.800 0.018 0.000 1.060 157 F CA -0.559 57.458 58.000 0.028 0.000 0.997 157 F CB 1.455 40.471 39.000 0.026 0.000 1.271 157 F HN 0.345 nan 8.300 nan 0.000 0.488 158 K N 1.877 122.401 120.400 0.207 0.000 2.535 158 K HA 0.549 4.870 4.320 0.002 0.000 0.251 158 K C -1.933 174.735 176.600 0.115 0.000 0.942 158 K CA -0.389 55.969 56.287 0.120 0.000 0.798 158 K CB 1.518 34.058 32.500 0.066 0.000 1.267 158 K HN 0.588 nan 8.250 nan 0.000 0.434 159 I N 3.953 124.583 120.570 0.099 0.000 2.382 159 I HA 0.198 4.369 4.170 0.002 0.000 0.285 159 I C -0.299 175.903 176.117 0.142 0.000 1.007 159 I CA -0.883 60.482 61.300 0.108 0.000 1.142 159 I CB 1.493 39.541 38.000 0.080 0.000 1.289 159 I HN 0.568 nan 8.210 nan 0.000 0.453 160 D N 5.415 125.946 120.400 0.219 0.000 2.360 160 D HA 0.016 4.657 4.640 0.002 0.000 0.242 160 D C 1.112 177.483 176.300 0.118 0.000 1.184 160 D CA -0.120 53.975 54.000 0.157 0.000 0.930 160 D CB 1.416 42.309 40.800 0.156 0.000 1.161 160 D HN 0.475 nan 8.370 nan 0.000 0.447 161 K N 1.044 121.467 120.400 0.038 0.000 2.089 161 K HA -0.259 4.062 4.320 0.002 0.000 0.210 161 K C 1.581 178.158 176.600 -0.037 0.000 1.048 161 K CA 1.573 57.861 56.287 0.001 0.000 0.926 161 K CB 0.037 32.524 32.500 -0.022 0.000 0.714 161 K HN 0.425 nan 8.250 nan 0.000 0.448 162 E N -0.649 119.485 120.200 -0.110 0.000 2.068 162 E HA -0.264 4.087 4.350 0.002 0.000 0.207 162 E C 1.887 178.294 176.600 -0.321 0.000 1.032 162 E CA 2.220 58.451 56.400 -0.282 0.000 0.839 162 E CB -0.198 29.205 29.700 -0.495 0.000 0.758 162 E HN 0.466 nan 8.360 nan 0.000 0.457 163 Y N 0.044 120.348 120.300 0.007 0.000 2.286 163 Y HA -0.051 4.500 4.550 0.002 0.000 0.293 163 Y C 2.234 178.138 175.900 0.006 0.000 1.124 163 Y CA 0.616 58.721 58.100 0.009 0.000 1.178 163 Y CB -0.264 38.205 38.460 0.015 0.000 1.010 163 Y HN 0.054 nan 8.280 nan 0.000 0.536 164 L N -0.325 120.980 121.223 0.137 0.000 2.042 164 L HA -0.261 4.080 4.340 0.002 0.000 0.210 164 L C 2.445 179.340 176.870 0.040 0.000 1.076 164 L CA 1.412 56.298 54.840 0.077 0.000 0.749 164 L CB -0.690 41.400 42.059 0.051 0.000 0.893 164 L HN 0.308 nan 8.230 nan 0.000 0.432 165 L N -0.193 121.038 121.223 0.013 0.000 2.083 165 L HA -0.224 4.117 4.340 0.002 0.000 0.209 165 L C 2.817 179.689 176.870 0.004 0.000 1.083 165 L CA 1.394 56.232 54.840 -0.004 0.000 0.752 165 L CB -0.287 41.755 42.059 -0.028 0.000 0.899 165 L HN 0.183 nan 8.230 nan 0.000 0.433 166 K N 0.126 120.534 120.400 0.013 0.000 2.025 166 K HA -0.154 4.167 4.320 0.002 0.000 0.207 166 K C 2.018 178.641 176.600 0.038 0.000 1.049 166 K CA 1.884 58.187 56.287 0.026 0.000 0.933 166 K CB -0.279 32.250 32.500 0.049 0.000 0.714 166 K HN 0.372 nan 8.250 nan 0.000 0.438 167 M N 0.824 120.456 119.600 0.054 0.000 2.213 167 M HA -0.112 4.369 4.480 0.002 0.000 0.263 167 M C 1.241 177.557 176.300 0.026 0.000 1.062 167 M CA 0.894 56.220 55.300 0.043 0.000 1.105 167 M CB -0.277 32.352 32.600 0.049 0.000 1.385 167 M HN 0.052 nan 8.290 nan 0.000 0.417 168 A N 0.000 122.833 122.820 0.022 0.000 2.254 168 A HA 0.000 4.321 4.320 0.002 0.000 0.244 168 A CA 0.000 52.045 52.037 0.013 0.000 0.836 168 A CB 0.000 19.005 19.000 0.009 0.000 0.831 168 A HN 0.000 nan 8.150 nan 0.000 0.486