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 1cll_1_A DATA FIRST_RESID 4 DATA SEQUENCE LTEEQIAEFK EAFSLFDKDG DGTITTKELG TVMRSLGQNP TEAELQDMIN DATA SEQUENCE EVDADGNGTI DFPEFLTMMA RKMKDTDSEE EIREAFRVFD KDGNGYISAA DATA SEQUENCE ELRHVMTNLG EKLTDEEVDE MIREADIDGD GQVNYEEFVQ MMTA 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.900 176.870 0.051 0.000 1.165 4 L CA 0.000 54.861 54.840 0.035 0.000 0.813 4 L CB 0.000 nan 42.059 nan 0.000 0.961 5 T N -4.050 110.540 114.554 0.060 0.000 2.684 5 T HA -0.280 4.071 4.350 0.002 0.000 0.267 5 T C 1.488 176.245 174.700 0.095 0.000 1.036 5 T CA 1.953 64.105 62.100 0.087 0.000 1.148 5 T CB -0.177 68.740 68.868 0.080 0.000 0.863 5 T HN 0.818 nan 8.240 nan 0.000 0.436 6 E N 1.318 121.561 120.200 0.071 0.000 2.086 6 E HA -0.320 4.031 4.350 0.002 0.000 0.205 6 E C 2.304 178.943 176.600 0.067 0.000 1.027 6 E CA 1.975 58.414 56.400 0.065 0.000 0.830 6 E CB -0.243 29.483 29.700 0.043 0.000 0.751 6 E HN 0.812 nan 8.360 nan 0.000 0.456 7 E N -0.293 119.938 120.200 0.052 0.000 2.150 7 E HA -0.211 4.140 4.350 0.002 0.000 0.193 7 E C 2.160 178.786 176.600 0.043 0.000 0.985 7 E CA 0.846 57.269 56.400 0.038 0.000 0.814 7 E CB 0.077 29.791 29.700 0.023 0.000 0.752 7 E HN 0.349 nan 8.360 nan 0.000 0.466 8 Q N 0.607 120.447 119.800 0.067 0.000 2.016 8 Q HA -0.151 4.191 4.340 0.002 0.000 0.200 8 Q C 2.621 178.737 176.000 0.193 0.000 0.978 8 Q CA 1.806 57.657 55.803 0.079 0.000 0.833 8 Q CB -0.344 28.476 28.738 0.137 0.000 0.895 8 Q HN 0.544 nan 8.270 nan 0.000 0.427 9 I N -1.394 119.340 120.570 0.274 0.000 2.264 9 I HA -0.215 3.956 4.170 0.002 0.000 0.248 9 I C 2.247 178.553 176.117 0.316 0.000 1.111 9 I CA 1.569 63.111 61.300 0.404 0.000 1.382 9 I CB -0.468 37.721 38.000 0.315 0.000 1.060 9 I HN 0.032 nan 8.210 nan 0.000 0.418 10 A N 1.495 124.411 122.820 0.159 0.000 1.917 10 A HA -0.261 4.060 4.320 0.002 0.000 0.219 10 A C 2.195 179.838 177.584 0.099 0.000 1.182 10 A CA 2.300 54.392 52.037 0.091 0.000 0.633 10 A CB -0.864 18.165 19.000 0.047 0.000 0.819 10 A HN 0.710 nan 8.150 nan 0.000 0.448 11 E N -1.497 118.738 120.200 0.058 0.000 2.150 11 E HA -0.121 4.230 4.350 0.002 0.000 0.193 11 E C 1.606 178.258 176.600 0.086 0.000 0.985 11 E CA 1.027 57.422 56.400 -0.008 0.000 0.814 11 E CB -0.239 29.361 29.700 -0.165 0.000 0.752 11 E HN 0.685 nan 8.360 nan 0.000 0.466 12 F N 1.350 121.468 119.950 0.280 0.000 2.206 12 F HA -0.029 4.498 4.527 0.001 0.000 0.298 12 F C 2.321 178.457 175.800 0.560 0.000 1.090 12 F CA 0.891 59.173 58.000 0.470 0.000 1.323 12 F CB -0.131 39.152 39.000 0.472 0.000 1.028 12 F HN -0.157 nan 8.300 nan 0.000 0.492 13 K N 0.438 121.136 120.400 0.497 0.000 2.097 13 K HA -0.175 4.146 4.320 0.002 0.000 0.205 13 K C 1.947 178.647 176.600 0.168 0.000 1.050 13 K CA 1.466 57.822 56.287 0.115 0.000 0.938 13 K CB -0.070 32.362 32.500 -0.114 0.000 0.718 13 K HN 0.218 nan 8.250 nan 0.000 0.442 14 E N -0.236 120.069 120.200 0.174 0.000 2.051 14 E HA -0.191 4.160 4.350 0.002 0.000 0.192 14 E C 1.904 178.611 176.600 0.177 0.000 0.991 14 E CA 1.144 57.621 56.400 0.129 0.000 0.799 14 E CB -0.089 29.664 29.700 0.089 0.000 0.748 14 E HN 0.419 nan 8.360 nan 0.000 0.449 15 A N 0.699 123.698 122.820 0.297 0.000 1.902 15 A HA -0.200 4.121 4.320 0.002 0.000 0.217 15 A C 1.990 179.780 177.584 0.343 0.000 1.181 15 A CA 1.171 53.449 52.037 0.401 0.000 0.623 15 A CB -0.792 18.598 19.000 0.650 0.000 0.818 15 A HN 0.364 nan 8.150 nan 0.000 0.443 16 F N 1.577 121.504 119.950 -0.039 0.000 2.095 16 F HA -0.194 4.334 4.527 0.002 0.000 0.298 16 F C 2.552 178.307 175.800 -0.075 0.000 1.104 16 F CA 2.042 59.788 58.000 -0.424 0.000 1.232 16 F CB -0.312 38.458 39.000 -0.384 0.000 0.987 16 F HN 0.208 nan 8.300 nan 0.000 0.475 17 S N 0.740 116.514 115.700 0.123 0.000 2.419 17 S HA -0.215 4.256 4.470 0.002 0.000 0.235 17 S C 1.884 176.442 174.600 -0.070 0.000 1.019 17 S CA 1.291 59.507 58.200 0.026 0.000 0.982 17 S CB -0.731 62.500 63.200 0.053 0.000 0.789 17 S HN 0.478 nan 8.310 nan 0.000 0.490 18 L N 0.462 121.636 121.223 -0.081 0.000 2.131 18 L HA 0.018 4.359 4.340 0.002 0.000 0.210 18 L C 1.657 178.333 176.870 -0.322 0.000 1.092 18 L CA 1.766 56.479 54.840 -0.212 0.000 0.759 18 L CB -0.477 41.411 42.059 -0.285 0.000 0.903 18 L HN 0.185 nan 8.230 nan 0.000 0.435 19 F N -0.658 119.161 119.950 -0.217 0.000 2.317 19 F HA 0.062 4.590 4.527 0.002 0.000 0.293 19 F C 1.205 176.825 175.800 -0.300 0.000 1.085 19 F CA 0.567 58.419 58.000 -0.247 0.000 1.390 19 F CB -0.413 38.405 39.000 -0.303 0.000 1.077 19 F HN 0.054 nan 8.300 nan 0.000 0.517 20 D N 1.040 121.286 120.400 -0.257 0.000 2.600 20 D HA 0.003 4.644 4.640 0.002 0.000 0.226 20 D C 1.262 177.501 176.300 -0.101 0.000 1.119 20 D CA 0.182 54.037 54.000 -0.242 0.000 1.051 20 D CB 0.108 40.679 40.800 -0.381 0.000 1.106 20 D HN -0.147 nan 8.370 nan 0.000 0.491 21 K N 1.293 121.652 120.400 -0.069 0.000 2.074 21 K HA -0.157 4.164 4.320 0.002 0.000 0.209 21 K C 1.170 177.753 176.600 -0.028 0.000 1.048 21 K CA 1.296 57.554 56.287 -0.047 0.000 0.926 21 K CB -0.146 32.333 32.500 -0.036 0.000 0.713 21 K HN 0.557 nan 8.250 nan 0.000 0.444 22 D N -1.309 119.080 120.400 -0.018 0.000 2.363 22 D HA 0.065 4.706 4.640 0.002 0.000 0.214 22 D C 0.827 177.130 176.300 0.006 0.000 1.093 22 D CA 0.543 54.541 54.000 -0.005 0.000 0.837 22 D CB -0.133 40.667 40.800 -0.000 0.000 0.948 22 D HN 0.177 nan 8.370 nan 0.000 0.507 23 G N 2.324 111.131 108.800 0.012 0.000 2.249 23 G HA2 -0.322 3.639 3.960 0.002 0.000 0.273 23 G HA3 -0.322 3.639 3.960 0.002 0.000 0.273 23 G C 0.563 175.496 174.900 0.054 0.000 1.036 23 G CA 0.621 45.744 45.100 0.038 0.000 0.824 23 G HN 0.579 nan 8.290 nan 0.000 0.504 24 D N -0.566 119.870 120.400 0.061 0.000 2.340 24 D HA 0.286 4.927 4.640 0.002 0.000 0.220 24 D C 1.699 178.059 176.300 0.100 0.000 1.039 24 D CA 0.699 54.737 54.000 0.063 0.000 0.866 24 D CB -0.423 40.405 40.800 0.047 0.000 0.913 24 D HN 1.531 nan 8.370 nan 0.000 0.523 25 G N 0.354 109.261 108.800 0.178 0.000 2.159 25 G HA2 -0.201 3.760 3.960 0.002 0.000 0.227 25 G HA3 -0.201 3.760 3.960 0.002 0.000 0.227 25 G C 0.301 175.424 174.900 0.372 0.000 0.986 25 G CA 0.415 45.665 45.100 0.250 0.000 0.651 25 G HN 0.865 nan 8.290 nan 0.000 0.523 26 T N -1.704 113.031 114.554 0.302 0.000 2.900 26 T HA 0.738 5.089 4.350 0.002 0.000 0.303 26 T C -0.587 174.161 174.700 0.080 0.000 1.142 26 T CA -0.833 61.414 62.100 0.246 0.000 1.007 26 T CB 2.477 71.428 68.868 0.139 0.000 1.156 26 T HN 0.664 nan 8.240 nan 0.000 0.490 27 I N 1.912 122.501 120.570 0.032 0.000 2.378 27 I HA 0.458 4.629 4.170 0.002 0.000 0.291 27 I C 0.547 176.663 176.117 -0.002 0.000 0.992 27 I CA -0.593 60.668 61.300 -0.066 0.000 1.154 27 I CB 1.973 39.872 38.000 -0.169 0.000 1.315 27 I HN 0.680 nan 8.210 nan 0.000 0.448 28 T N 2.289 116.845 114.554 0.003 0.000 2.923 28 T HA 0.170 4.521 4.350 0.002 0.000 0.281 28 T C 1.436 176.146 174.700 0.017 0.000 0.995 28 T CA -0.112 61.997 62.100 0.014 0.000 0.985 28 T CB 1.508 70.385 68.868 0.014 0.000 1.114 28 T HN 0.828 nan 8.240 nan 0.000 0.548 29 T N 0.376 114.941 114.554 0.017 0.000 2.759 29 T HA -0.144 4.207 4.350 0.002 0.000 0.269 29 T C 1.560 176.276 174.700 0.026 0.000 1.042 29 T CA 1.254 63.366 62.100 0.020 0.000 1.140 29 T CB -0.318 68.560 68.868 0.016 0.000 0.864 29 T HN 0.547 nan 8.240 nan 0.000 0.455 30 K N 1.503 121.916 120.400 0.021 0.000 2.097 30 K HA 0.064 4.385 4.320 0.002 0.000 0.205 30 K C 2.444 179.060 176.600 0.025 0.000 1.050 30 K CA 1.323 57.622 56.287 0.020 0.000 0.938 30 K CB -0.202 32.306 32.500 0.013 0.000 0.718 30 K HN 0.518 nan 8.250 nan 0.000 0.442 31 E N 0.594 120.811 120.200 0.028 0.000 2.046 31 E HA -0.135 4.216 4.350 0.002 0.000 0.190 31 E C 1.895 178.547 176.600 0.087 0.000 0.982 31 E CA 0.784 57.207 56.400 0.037 0.000 0.800 31 E CB -0.143 29.570 29.700 0.021 0.000 0.756 31 E HN 0.106 nan 8.360 nan 0.000 0.449 32 L N 0.987 122.274 121.223 0.106 0.000 2.042 32 L HA -0.106 4.235 4.340 0.002 0.000 0.210 32 L C 2.110 179.056 176.870 0.126 0.000 1.076 32 L CA 2.268 57.209 54.840 0.168 0.000 0.749 32 L CB -0.908 41.204 42.059 0.088 0.000 0.893 32 L HN 0.116 nan 8.230 nan 0.000 0.432 33 G N -1.861 106.982 108.800 0.071 0.000 2.446 33 G HA2 -0.358 3.603 3.960 0.002 0.000 0.217 33 G HA3 -0.358 3.603 3.960 0.002 0.000 0.217 33 G C 1.580 176.503 174.900 0.038 0.000 1.168 33 G CA 1.364 46.493 45.100 0.048 0.000 0.771 33 G HN 0.511 nan 8.290 nan 0.000 0.551 34 T N -0.338 114.233 114.554 0.028 0.000 2.867 34 T HA -0.075 4.276 4.350 0.002 0.000 0.268 34 T C 2.375 177.071 174.700 -0.006 0.000 1.057 34 T CA 1.767 63.871 62.100 0.006 0.000 1.136 34 T CB -0.264 68.601 68.868 -0.006 0.000 0.874 34 T HN 0.015 nan 8.240 nan 0.000 0.466 35 V N 2.118 122.035 119.914 0.005 0.000 2.295 35 V HA -0.143 3.978 4.120 0.002 0.000 0.246 35 V C 2.897 178.990 176.094 -0.002 0.000 1.049 35 V CA 1.939 64.209 62.300 -0.049 0.000 1.024 35 V CB -0.646 31.093 31.823 -0.140 0.000 0.648 35 V HN 0.475 nan 8.190 nan 0.000 0.447 36 M N -0.293 119.341 119.600 0.057 0.000 2.080 36 M HA -0.164 4.317 4.480 0.002 0.000 0.260 36 M C 2.304 178.619 176.300 0.025 0.000 1.068 36 M CA 1.750 57.083 55.300 0.055 0.000 1.109 36 M CB -1.334 31.308 32.600 0.069 0.000 1.342 36 M HN 0.285 nan 8.290 nan 0.000 0.405 37 R N 0.415 120.925 120.500 0.017 0.000 2.152 37 R HA -0.100 4.241 4.340 0.002 0.000 0.232 37 R C 2.343 178.642 176.300 -0.002 0.000 1.117 37 R CA 1.756 57.860 56.100 0.007 0.000 0.981 37 R CB -0.485 29.818 30.300 0.006 0.000 0.870 37 R HN 0.541 nan 8.270 nan 0.000 0.451 38 S N 0.219 115.911 115.700 -0.012 0.000 2.522 38 S HA 0.026 4.497 4.470 0.002 0.000 0.227 38 S C 1.706 176.295 174.600 -0.018 0.000 0.986 38 S CA 0.479 58.665 58.200 -0.023 0.000 0.929 38 S CB -0.013 63.162 63.200 -0.041 0.000 0.769 38 S HN 0.243 nan 8.310 nan 0.000 0.529 39 L N 0.728 121.946 121.223 -0.009 0.000 2.607 39 L HA 0.369 4.710 4.340 0.002 0.000 0.228 39 L C 1.694 178.566 176.870 0.004 0.000 1.123 39 L CA 0.336 55.175 54.840 -0.001 0.000 0.890 39 L CB -0.387 41.678 42.059 0.010 0.000 1.103 39 L HN 0.578 nan 8.230 nan 0.000 0.468 40 G N 0.486 109.288 108.800 0.003 0.000 2.132 40 G HA2 -0.287 3.674 3.960 0.002 0.000 0.234 40 G HA3 -0.287 3.674 3.960 0.002 0.000 0.234 40 G C 0.017 174.922 174.900 0.008 0.000 0.989 40 G CA -0.164 44.939 45.100 0.004 0.000 0.676 40 G HN 0.408 nan 8.290 nan 0.000 0.522 41 Q N -0.245 119.563 119.800 0.012 0.000 2.325 41 Q HA 0.586 4.927 4.340 0.002 0.000 0.270 41 Q C -0.814 175.196 176.000 0.017 0.000 1.020 41 Q CA -0.668 55.145 55.803 0.017 0.000 0.785 41 Q CB 0.703 29.455 28.738 0.024 0.000 1.259 41 Q HN 0.253 nan 8.270 nan 0.000 0.452 42 N N 4.593 123.302 118.700 0.014 0.000 2.898 42 N HA 0.298 5.039 4.740 0.002 0.000 0.245 42 N C -2.523 172.996 175.510 0.015 0.000 1.185 42 N CA -1.060 51.999 53.050 0.014 0.000 0.879 42 N CB 0.893 39.386 38.487 0.010 0.000 1.157 42 N HN 0.397 nan 8.380 nan 0.000 0.503 43 P HA 0.127 nan 4.420 nan 0.000 0.272 43 P C 0.084 177.394 177.300 0.016 0.000 1.230 43 P CA -0.292 62.820 63.100 0.019 0.000 0.788 43 P CB 0.624 32.339 31.700 0.025 0.000 0.949 44 T N -2.596 111.966 114.554 0.014 0.000 2.847 44 T HA 0.157 4.508 4.350 0.002 0.000 0.279 44 T C 1.187 175.895 174.700 0.012 0.000 0.984 44 T CA -0.360 61.747 62.100 0.011 0.000 0.988 44 T CB 1.208 70.081 68.868 0.009 0.000 1.040 44 T HN 0.367 nan 8.240 nan 0.000 0.528 45 E N 0.927 121.133 120.200 0.011 0.000 2.118 45 E HA -0.093 4.258 4.350 0.002 0.000 0.195 45 E C 2.254 178.860 176.600 0.010 0.000 0.992 45 E CA 1.821 58.228 56.400 0.011 0.000 0.804 45 E CB -0.924 28.781 29.700 0.009 0.000 0.741 45 E HN 0.797 nan 8.360 nan 0.000 0.458 46 A N 0.528 123.353 122.820 0.008 0.000 1.883 46 A HA -0.256 4.065 4.320 0.002 0.000 0.217 46 A C 2.085 179.674 177.584 0.007 0.000 1.186 46 A CA 1.945 53.986 52.037 0.007 0.000 0.624 46 A CB -0.656 18.347 19.000 0.006 0.000 0.822 46 A HN 0.368 nan 8.150 nan 0.000 0.444 47 E N -0.821 119.384 120.200 0.009 0.000 2.106 47 E HA -0.122 4.229 4.350 0.002 0.000 0.192 47 E C 1.828 178.435 176.600 0.012 0.000 0.984 47 E CA 0.795 57.201 56.400 0.010 0.000 0.806 47 E CB -0.162 29.545 29.700 0.012 0.000 0.750 47 E HN 0.384 nan 8.360 nan 0.000 0.458 48 L N 0.881 122.113 121.223 0.015 0.000 2.046 48 L HA -0.199 4.142 4.340 0.002 0.000 0.208 48 L C 2.376 179.253 176.870 0.012 0.000 1.077 48 L CA 1.688 56.538 54.840 0.017 0.000 0.747 48 L CB -0.756 41.315 42.059 0.021 0.000 0.896 48 L HN 0.097 nan 8.230 nan 0.000 0.432 49 Q N -0.445 119.360 119.800 0.009 0.000 2.079 49 Q HA -0.180 4.161 4.340 0.002 0.000 0.200 49 Q C 1.854 177.856 176.000 0.003 0.000 0.974 49 Q CA 1.661 57.468 55.803 0.006 0.000 0.840 49 Q CB -0.131 28.611 28.738 0.006 0.000 0.898 49 Q HN 0.420 nan 8.270 nan 0.000 0.430 50 D N -0.675 119.727 120.400 0.003 0.000 2.144 50 D HA -0.153 4.488 4.640 0.002 0.000 0.199 50 D C 1.813 178.111 176.300 -0.004 0.000 0.984 50 D CA 1.298 55.297 54.000 -0.001 0.000 0.834 50 D CB -0.120 40.680 40.800 0.000 0.000 0.955 50 D HN 0.399 nan 8.370 nan 0.000 0.465 51 M N 0.046 119.645 119.600 -0.001 0.000 2.086 51 M HA -0.127 4.354 4.480 0.002 0.000 0.261 51 M C 2.357 178.649 176.300 -0.014 0.000 1.067 51 M CA 1.138 56.434 55.300 -0.007 0.000 1.116 51 M CB -0.170 32.430 32.600 0.001 0.000 1.348 51 M HN 0.001 nan 8.290 nan 0.000 0.407 52 I N 0.354 120.920 120.570 -0.008 0.000 2.252 52 I HA -0.271 3.900 4.170 0.002 0.000 0.245 52 I C 1.857 177.969 176.117 -0.007 0.000 1.102 52 I CA 1.478 62.773 61.300 -0.007 0.000 1.385 52 I CB -0.833 37.167 38.000 0.001 0.000 1.064 52 I HN 0.466 nan 8.210 nan 0.000 0.414 53 N N 0.647 119.344 118.700 -0.006 0.000 2.061 53 N HA -0.286 4.456 4.740 0.002 0.000 0.193 53 N C 1.831 177.333 175.510 -0.013 0.000 1.030 53 N CA 1.375 54.421 53.050 -0.007 0.000 0.856 53 N CB -0.159 38.324 38.487 -0.006 0.000 1.023 53 N HN 0.376 nan 8.380 nan 0.000 0.424 54 E N 0.879 121.069 120.200 -0.017 0.000 2.160 54 E HA -0.167 4.184 4.350 0.002 0.000 0.195 54 E C 1.825 178.406 176.600 -0.032 0.000 0.991 54 E CA 1.258 57.643 56.400 -0.024 0.000 0.810 54 E CB 0.209 29.894 29.700 -0.026 0.000 0.742 54 E HN 0.362 nan 8.360 nan 0.000 0.466 55 V N -1.636 118.259 119.914 -0.032 0.000 3.431 55 V HA 0.080 4.201 4.120 0.002 0.000 0.253 55 V C 0.587 176.667 176.094 -0.022 0.000 1.184 55 V CA 0.532 62.810 62.300 -0.038 0.000 1.104 55 V CB 0.274 32.072 31.823 -0.043 0.000 0.799 55 V HN 0.006 nan 8.190 nan 0.000 0.462 56 D N 1.471 121.864 120.400 -0.011 0.000 2.435 56 D HA 0.486 5.127 4.640 0.002 0.000 0.230 56 D C 1.303 177.599 176.300 -0.008 0.000 1.215 56 D CA 0.668 54.667 54.000 -0.002 0.000 0.947 56 D CB 1.153 41.957 40.800 0.005 0.000 1.048 56 D HN 0.382 nan 8.370 nan 0.000 0.512 57 A N 3.821 126.633 122.820 -0.014 0.000 1.933 57 A HA -0.169 4.152 4.320 0.002 0.000 0.218 57 A C 1.614 179.191 177.584 -0.012 0.000 1.175 57 A CA 1.507 53.533 52.037 -0.018 0.000 0.628 57 A CB -0.158 18.825 19.000 -0.028 0.000 0.814 57 A HN 0.622 nan 8.150 nan 0.000 0.444 58 D N -1.914 118.483 120.400 -0.006 0.000 2.339 58 D HA 0.245 4.886 4.640 0.002 0.000 0.217 58 D C 1.117 177.417 176.300 0.001 0.000 1.050 58 D CA 0.628 54.627 54.000 -0.002 0.000 0.856 58 D CB -0.885 39.915 40.800 0.001 0.000 0.922 58 D HN 0.668 nan 8.370 nan 0.000 0.518 59 G N 2.230 111.031 108.800 0.001 0.000 2.321 59 G HA2 -0.403 3.558 3.960 0.002 0.000 0.287 59 G HA3 -0.403 3.558 3.960 0.002 0.000 0.287 59 G C 0.831 175.735 174.900 0.007 0.000 1.018 59 G CA 0.688 45.790 45.100 0.003 0.000 0.855 59 G HN 0.593 nan 8.290 nan 0.000 0.507 60 N N -0.016 118.691 118.700 0.011 0.000 2.461 60 N HA 0.277 5.018 4.740 0.002 0.000 0.188 60 N C 1.722 177.242 175.510 0.016 0.000 1.134 60 N CA 1.125 54.184 53.050 0.014 0.000 0.878 60 N CB -0.276 38.222 38.487 0.017 0.000 0.972 60 N HN 1.586 nan 8.380 nan 0.000 0.456 61 G N -0.743 108.066 108.800 0.016 0.000 2.175 61 G HA2 -0.249 3.712 3.960 0.002 0.000 0.244 61 G HA3 -0.249 3.712 3.960 0.002 0.000 0.244 61 G C 0.078 174.991 174.900 0.022 0.000 0.982 61 G CA 0.639 45.749 45.100 0.016 0.000 0.641 61 G HN 0.889 nan 8.290 nan 0.000 0.527 62 T N -2.032 112.541 114.554 0.031 0.000 2.865 62 T HA 0.720 5.071 4.350 0.002 0.000 0.294 62 T C -0.606 174.130 174.700 0.059 0.000 1.119 62 T CA -0.280 61.846 62.100 0.042 0.000 1.007 62 T CB 2.607 71.506 68.868 0.051 0.000 1.225 62 T HN 1.529 nan 8.240 nan 0.000 0.515 63 I N 1.368 121.987 120.570 0.081 0.000 2.404 63 I HA 0.649 4.820 4.170 0.002 0.000 0.293 63 I C -0.873 175.389 176.117 0.242 0.000 0.992 63 I CA -0.466 60.912 61.300 0.130 0.000 1.149 63 I CB 1.245 39.312 38.000 0.113 0.000 1.315 63 I HN 0.870 nan 8.210 nan 0.000 0.446 64 D N 5.065 125.597 120.400 0.220 0.000 2.440 64 D HA 0.161 4.802 4.640 0.002 0.000 0.258 64 D C 0.722 177.130 176.300 0.181 0.000 1.092 64 D CA -0.417 53.718 54.000 0.225 0.000 1.016 64 D CB 0.263 41.127 40.800 0.106 0.000 1.141 64 D HN 0.477 nan 8.370 nan 0.000 0.552 65 F N 0.734 120.493 119.950 -0.318 0.000 2.069 65 F HA 0.002 4.530 4.527 0.002 0.000 0.298 65 F C -1.071 174.640 175.800 -0.149 0.000 1.113 65 F CA 1.005 58.665 58.000 -0.566 0.000 1.214 65 F CB -1.488 37.053 39.000 -0.764 0.000 0.978 65 F HN 0.272 nan 8.300 nan 0.000 0.474 66 P HA -0.199 nan 4.420 nan 0.000 0.216 66 P C 1.345 178.501 177.300 -0.240 0.000 1.153 66 P CA 2.196 65.123 63.100 -0.287 0.000 0.858 66 P CB -0.127 31.504 31.700 -0.115 0.000 0.789 67 E N -1.689 118.444 120.200 -0.111 0.000 2.072 67 E HA -0.167 4.184 4.350 0.002 0.000 0.191 67 E C 1.842 178.406 176.600 -0.061 0.000 0.985 67 E CA 0.745 57.108 56.400 -0.062 0.000 0.801 67 E CB -0.621 29.084 29.700 0.008 0.000 0.750 67 E HN 0.201 nan 8.360 nan 0.000 0.452 68 F N 1.588 121.443 119.950 -0.158 0.000 2.102 68 F HA -0.224 4.305 4.527 0.003 0.000 0.298 68 F C 2.062 177.681 175.800 -0.302 0.000 1.105 68 F CA 0.966 58.890 58.000 -0.127 0.000 1.239 68 F CB -0.126 38.954 39.000 0.133 0.000 0.991 68 F HN 0.021 nan 8.300 nan 0.000 0.474 69 L N 0.764 121.751 121.223 -0.393 0.000 1.970 69 L HA -0.222 4.119 4.340 0.002 0.000 0.212 69 L C 2.657 179.153 176.870 -0.624 0.000 1.071 69 L CA 2.880 57.276 54.840 -0.740 0.000 0.751 69 L CB -1.752 39.763 42.059 -0.906 0.000 0.889 69 L HN 0.513 nan 8.230 nan 0.000 0.432 70 T N -1.937 112.370 114.554 -0.413 0.000 2.759 70 T HA -0.284 4.067 4.350 0.002 0.000 0.269 70 T C 2.007 176.546 174.700 -0.269 0.000 1.042 70 T CA 1.892 63.817 62.100 -0.292 0.000 1.140 70 T CB -0.473 68.279 68.868 -0.194 0.000 0.864 70 T HN 0.414 nan 8.240 nan 0.000 0.455 71 M N -0.400 119.029 119.600 -0.286 0.000 2.156 71 M HA 0.077 4.558 4.480 0.002 0.000 0.264 71 M C 2.331 178.457 176.300 -0.290 0.000 1.067 71 M CA 1.704 56.855 55.300 -0.249 0.000 1.131 71 M CB -0.595 31.868 32.600 -0.227 0.000 1.368 71 M HN 0.386 nan 8.290 nan 0.000 0.416 72 M N 1.160 120.488 119.600 -0.453 0.000 2.108 72 M HA -0.088 4.393 4.480 0.002 0.000 0.261 72 M C 2.189 178.390 176.300 -0.166 0.000 1.066 72 M CA 2.231 57.292 55.300 -0.397 0.000 1.107 72 M CB -0.947 31.276 32.600 -0.628 0.000 1.356 72 M HN 0.388 nan 8.290 nan 0.000 0.406 73 A N -0.034 122.630 122.820 -0.259 0.000 1.835 73 A HA -0.200 4.121 4.320 0.002 0.000 0.215 73 A C 2.275 179.826 177.584 -0.055 0.000 1.199 73 A CA 2.024 53.996 52.037 -0.108 0.000 0.615 73 A CB -0.794 18.098 19.000 -0.181 0.000 0.838 73 A HN 0.540 nan 8.150 nan 0.000 0.444 74 R N -0.692 119.751 120.500 -0.095 0.000 2.117 74 R HA -0.206 4.135 4.340 0.002 0.000 0.243 74 R C 2.315 178.588 176.300 -0.045 0.000 1.143 74 R CA 1.895 57.956 56.100 -0.065 0.000 0.968 74 R CB -0.278 29.976 30.300 -0.077 0.000 0.863 74 R HN 0.541 nan 8.270 nan 0.000 0.444 75 K N 0.249 120.614 120.400 -0.059 0.000 2.057 75 K HA -0.081 4.240 4.320 0.002 0.000 0.206 75 K C 2.106 178.706 176.600 0.000 0.000 1.050 75 K CA 1.169 57.435 56.287 -0.035 0.000 0.935 75 K CB 0.045 32.514 32.500 -0.052 0.000 0.715 75 K HN -0.043 nan 8.250 nan 0.000 0.439 76 M N 1.317 120.930 119.600 0.021 0.000 2.084 76 M HA -0.201 4.280 4.480 0.002 0.000 0.259 76 M C 1.826 178.147 176.300 0.035 0.000 1.072 76 M CA 1.777 57.107 55.300 0.050 0.000 1.107 76 M CB -1.041 31.617 32.600 0.097 0.000 1.299 76 M HN 0.079 nan 8.290 nan 0.000 0.413 77 K N 0.456 120.873 120.400 0.029 0.000 2.077 77 K HA -0.230 4.091 4.320 0.002 0.000 0.213 77 K C 1.569 178.181 176.600 0.020 0.000 1.051 77 K CA 1.969 58.269 56.287 0.022 0.000 0.929 77 K CB -0.865 31.640 32.500 0.010 0.000 0.715 77 K HN 0.390 nan 8.250 nan 0.000 0.451 78 D N -0.091 120.317 120.400 0.013 0.000 2.144 78 D HA -0.072 4.569 4.640 0.002 0.000 0.200 78 D C 1.809 178.125 176.300 0.026 0.000 0.978 78 D CA 1.086 55.095 54.000 0.015 0.000 0.833 78 D CB -0.321 40.481 40.800 0.004 0.000 0.961 78 D HN 0.146 nan 8.370 nan 0.000 0.470 79 T N 0.551 115.121 114.554 0.026 0.000 2.915 79 T HA -0.098 4.253 4.350 0.002 0.000 0.269 79 T C 1.057 175.779 174.700 0.037 0.000 1.071 79 T CA 0.914 63.033 62.100 0.032 0.000 1.132 79 T CB -0.075 68.811 68.868 0.030 0.000 0.878 79 T HN 0.085 nan 8.240 nan 0.000 0.479 80 D N 0.559 120.981 120.400 0.036 0.000 2.162 80 D HA 0.032 4.673 4.640 0.002 0.000 0.203 80 D C 2.414 178.743 176.300 0.048 0.000 0.967 80 D CA 0.658 54.681 54.000 0.040 0.000 0.840 80 D CB -0.217 40.604 40.800 0.036 0.000 0.972 80 D HN 0.233 nan 8.370 nan 0.000 0.482 81 S N 0.682 116.410 115.700 0.046 0.000 2.344 81 S HA -0.189 4.282 4.470 0.002 0.000 0.217 81 S C 1.838 176.486 174.600 0.080 0.000 1.033 81 S CA 1.277 59.510 58.200 0.054 0.000 1.017 81 S CB -0.190 63.034 63.200 0.039 0.000 0.941 81 S HN 0.168 nan 8.310 nan 0.000 0.430 82 E N 1.416 121.664 120.200 0.081 0.000 2.086 82 E HA -0.207 4.144 4.350 0.002 0.000 0.200 82 E C 1.836 178.507 176.600 0.119 0.000 1.012 82 E CA 1.717 58.185 56.400 0.114 0.000 0.812 82 E CB -0.278 29.474 29.700 0.087 0.000 0.743 82 E HN 0.577 nan 8.360 nan 0.000 0.453 83 E N -0.444 119.803 120.200 0.078 0.000 2.274 83 E HA -0.132 4.219 4.350 0.002 0.000 0.194 83 E C 1.957 178.610 176.600 0.089 0.000 0.996 83 E CA 0.768 57.206 56.400 0.063 0.000 0.840 83 E CB 0.008 29.732 29.700 0.040 0.000 0.772 83 E HN 0.413 nan 8.360 nan 0.000 0.491 84 E N 0.452 120.715 120.200 0.105 0.000 2.046 84 E HA -0.116 4.235 4.350 0.002 0.000 0.190 84 E C 2.094 178.806 176.600 0.187 0.000 0.982 84 E CA 0.705 57.177 56.400 0.121 0.000 0.800 84 E CB 0.045 29.806 29.700 0.102 0.000 0.756 84 E HN 0.266 nan 8.360 nan 0.000 0.449 85 I N 0.775 121.482 120.570 0.228 0.000 2.315 85 I HA -0.230 3.941 4.170 0.002 0.000 0.248 85 I C 2.517 178.918 176.117 0.474 0.000 1.117 85 I CA 0.956 62.481 61.300 0.375 0.000 1.404 85 I CB -0.245 37.953 38.000 0.331 0.000 1.071 85 I HN 0.013 nan 8.210 nan 0.000 0.419 86 R N 0.647 121.330 120.500 0.305 0.000 2.115 86 R HA -0.142 4.199 4.340 0.002 0.000 0.230 86 R C 2.174 178.562 176.300 0.146 0.000 1.111 86 R CA 1.193 57.366 56.100 0.121 0.000 0.976 86 R CB -0.119 30.130 30.300 -0.084 0.000 0.870 86 R HN 0.451 nan 8.270 nan 0.000 0.445 87 E N 0.223 120.514 120.200 0.151 0.000 2.031 87 E HA -0.168 4.183 4.350 0.002 0.000 0.193 87 E C 1.978 178.677 176.600 0.165 0.000 0.994 87 E CA 1.209 57.683 56.400 0.124 0.000 0.800 87 E CB -0.103 29.662 29.700 0.108 0.000 0.752 87 E HN 0.324 nan 8.360 nan 0.000 0.447 88 A N 0.639 123.609 122.820 0.249 0.000 2.070 88 A HA -0.179 4.142 4.320 0.002 0.000 0.220 88 A C 1.887 179.658 177.584 0.311 0.000 1.159 88 A CA 0.904 53.145 52.037 0.340 0.000 0.656 88 A CB -0.626 18.659 19.000 0.477 0.000 0.800 88 A HN 0.338 nan 8.150 nan 0.000 0.453 89 F N 0.063 120.000 119.950 -0.023 0.000 2.206 89 F HA -0.030 4.497 4.527 0.001 0.000 0.298 89 F C 2.278 178.002 175.800 -0.128 0.000 1.090 89 F CA 1.580 59.343 58.000 -0.396 0.000 1.323 89 F CB -0.139 38.630 39.000 -0.384 0.000 1.028 89 F HN 0.130 nan 8.300 nan 0.000 0.492 90 R N -0.309 120.220 120.500 0.048 0.000 2.096 90 R HA -0.140 4.201 4.340 0.002 0.000 0.235 90 R C 2.356 178.618 176.300 -0.063 0.000 1.127 90 R CA 1.356 57.448 56.100 -0.013 0.000 0.968 90 R CB -0.630 29.692 30.300 0.037 0.000 0.861 90 R HN 0.366 nan 8.270 nan 0.000 0.440 91 V N -0.071 119.829 119.914 -0.022 0.000 2.427 91 V HA -0.181 3.940 4.120 0.002 0.000 0.248 91 V C 1.539 177.550 176.094 -0.138 0.000 1.051 91 V CA 1.657 63.916 62.300 -0.068 0.000 1.048 91 V CB -0.311 31.475 31.823 -0.063 0.000 0.666 91 V HN 0.227 nan 8.190 nan 0.000 0.456 92 F N 0.715 120.535 119.950 -0.217 0.000 2.163 92 F HA 0.059 4.585 4.527 -0.001 0.000 0.297 92 F C 1.513 177.140 175.800 -0.289 0.000 1.094 92 F CA 1.575 59.433 58.000 -0.237 0.000 1.290 92 F CB -0.293 38.524 39.000 -0.306 0.000 1.017 92 F HN 0.237 nan 8.300 nan 0.000 0.483 93 D N 0.772 121.010 120.400 -0.271 0.000 2.600 93 D HA -0.019 4.622 4.640 0.002 0.000 0.226 93 D C 1.393 177.619 176.300 -0.124 0.000 1.119 93 D CA 0.166 54.003 54.000 -0.273 0.000 1.051 93 D CB 0.017 40.514 40.800 -0.505 0.000 1.106 93 D HN 0.058 nan 8.370 nan 0.000 0.491 94 K N 1.142 121.499 120.400 -0.073 0.000 2.173 94 K HA -0.203 4.118 4.320 0.002 0.000 0.207 94 K C 0.763 177.340 176.600 -0.038 0.000 1.046 94 K CA 1.790 58.047 56.287 -0.049 0.000 0.929 94 K CB 0.210 32.687 32.500 -0.037 0.000 0.720 94 K HN 0.350 nan 8.250 nan 0.000 0.453 95 D N -1.594 118.789 120.400 -0.028 0.000 2.462 95 D HA 0.102 4.743 4.640 0.002 0.000 0.221 95 D C 0.486 176.786 176.300 -0.001 0.000 1.173 95 D CA 0.234 54.227 54.000 -0.011 0.000 0.831 95 D CB -0.110 40.690 40.800 -0.000 0.000 1.001 95 D HN 0.193 nan 8.370 nan 0.000 0.499 96 G N 2.364 111.157 108.800 -0.012 0.000 2.424 96 G HA2 -0.381 3.581 3.960 0.002 0.000 0.294 96 G HA3 -0.381 3.581 3.960 0.002 0.000 0.294 96 G C 0.798 175.712 174.900 0.024 0.000 0.939 96 G CA 0.775 45.876 45.100 0.001 0.000 1.143 96 G HN 0.595 nan 8.290 nan 0.000 0.507 97 N N -0.229 118.501 118.700 0.050 0.000 2.299 97 N HA 0.273 5.014 4.740 0.002 0.000 0.187 97 N C 1.595 177.139 175.510 0.056 0.000 1.099 97 N CA 0.990 54.095 53.050 0.091 0.000 0.867 97 N CB 0.041 38.612 38.487 0.141 0.000 0.974 97 N HN 1.504 nan 8.380 nan 0.000 0.477 98 G N -0.801 108.007 108.800 0.014 0.000 2.159 98 G HA2 -0.201 3.760 3.960 0.002 0.000 0.227 98 G HA3 -0.201 3.760 3.960 0.002 0.000 0.227 98 G C -0.767 174.028 174.900 -0.174 0.000 0.986 98 G CA 0.204 45.236 45.100 -0.113 0.000 0.651 98 G HN 0.409 nan 8.290 nan 0.000 0.523 99 Y N -0.865 119.548 120.300 0.187 0.000 2.513 99 Y HA 0.625 5.175 4.550 0.001 0.000 0.340 99 Y C 0.293 176.206 175.900 0.022 0.000 1.055 99 Y CA -1.333 56.872 58.100 0.175 0.000 1.020 99 Y CB 1.286 39.819 38.460 0.121 0.000 1.301 99 Y HN 0.074 nan 8.280 nan 0.000 0.453 100 I N 3.234 123.904 120.570 0.167 0.000 2.312 100 I HA 0.280 4.451 4.170 0.002 0.000 0.291 100 I C 0.321 176.499 176.117 0.102 0.000 1.031 100 I CA -0.259 61.068 61.300 0.045 0.000 1.293 100 I CB 0.775 38.751 38.000 -0.041 0.000 1.403 100 I HN 0.707 nan 8.210 nan 0.000 0.484 101 S N 4.918 120.665 115.700 0.080 0.000 2.681 101 S HA 0.518 4.989 4.470 0.002 0.000 0.270 101 S C 1.198 175.841 174.600 0.070 0.000 1.209 101 S CA -0.194 58.043 58.200 0.062 0.000 0.988 101 S CB 1.703 64.928 63.200 0.042 0.000 1.006 101 S HN 0.664 nan 8.310 nan 0.000 0.558 102 A N 1.120 123.973 122.820 0.055 0.000 1.877 102 A HA 0.158 4.479 4.320 0.002 0.000 0.216 102 A C 2.411 180.035 177.584 0.066 0.000 1.186 102 A CA 1.853 53.925 52.037 0.059 0.000 0.620 102 A CB -1.781 17.244 19.000 0.041 0.000 0.822 102 A HN 1.358 nan 8.150 nan 0.000 0.443 103 A N -0.420 122.431 122.820 0.051 0.000 1.908 103 A HA -0.202 4.119 4.320 0.002 0.000 0.218 103 A C 1.955 179.581 177.584 0.072 0.000 1.181 103 A CA 1.833 53.899 52.037 0.049 0.000 0.627 103 A CB -0.528 18.485 19.000 0.023 0.000 0.818 103 A HN 0.654 nan 8.150 nan 0.000 0.445 104 E N -0.936 119.306 120.200 0.071 0.000 2.047 104 E HA -0.152 4.199 4.350 0.002 0.000 0.191 104 E C 1.986 178.672 176.600 0.143 0.000 0.987 104 E CA 1.155 57.608 56.400 0.088 0.000 0.799 104 E CB -0.239 29.499 29.700 0.063 0.000 0.752 104 E HN 0.508 nan 8.360 nan 0.000 0.449 105 L N 1.357 122.685 121.223 0.176 0.000 2.042 105 L HA -0.190 4.151 4.340 0.002 0.000 0.210 105 L C 2.322 179.293 176.870 0.167 0.000 1.076 105 L CA 1.783 56.772 54.840 0.249 0.000 0.749 105 L CB -0.265 41.925 42.059 0.218 0.000 0.893 105 L HN -0.077 nan 8.230 nan 0.000 0.432 106 R N -1.935 118.638 120.500 0.122 0.000 2.096 106 R HA -0.233 4.108 4.340 0.002 0.000 0.235 106 R C 2.427 178.777 176.300 0.083 0.000 1.127 106 R CA 1.597 57.752 56.100 0.092 0.000 0.968 106 R CB -0.338 30.009 30.300 0.078 0.000 0.861 106 R HN 0.617 nan 8.270 nan 0.000 0.440 107 H N -0.065 119.008 119.070 0.006 0.000 2.326 107 H HA -0.096 4.463 4.556 0.003 0.000 0.301 107 H C 1.934 177.231 175.328 -0.052 0.000 1.081 107 H CA 2.128 58.163 56.048 -0.021 0.000 1.334 107 H CB -0.181 29.564 29.762 -0.027 0.000 1.385 107 H HN 0.122 nan 8.280 nan 0.000 0.504 108 V N -1.175 118.681 119.914 -0.096 0.000 2.490 108 V HA -0.197 3.924 4.120 0.002 0.000 0.250 108 V C 2.222 178.202 176.094 -0.190 0.000 1.061 108 V CA 1.980 64.129 62.300 -0.251 0.000 1.064 108 V CB -0.741 30.801 31.823 -0.468 0.000 0.670 108 V HN 0.340 nan 8.190 nan 0.000 0.461 109 M N 2.167 121.724 119.600 -0.071 0.000 2.159 109 M HA -0.083 4.398 4.480 0.002 0.000 0.263 109 M C 2.375 178.641 176.300 -0.058 0.000 1.063 109 M CA 2.513 57.802 55.300 -0.019 0.000 1.110 109 M CB -0.964 31.665 32.600 0.048 0.000 1.374 109 M HN 0.790 nan 8.290 nan 0.000 0.411 110 T N -2.287 112.209 114.554 -0.097 0.000 2.821 110 T HA -0.121 4.230 4.350 0.002 0.000 0.267 110 T C 1.644 176.265 174.700 -0.133 0.000 1.046 110 T CA 1.936 63.975 62.100 -0.102 0.000 1.139 110 T CB -0.851 67.960 68.868 -0.094 0.000 0.871 110 T HN 0.554 nan 8.240 nan 0.000 0.454 111 N N 0.443 119.019 118.700 -0.207 0.000 2.364 111 N HA 0.014 4.755 4.740 0.002 0.000 0.183 111 N C 1.026 176.466 175.510 -0.116 0.000 1.022 111 N CA 0.540 53.479 53.050 -0.185 0.000 0.883 111 N CB -0.141 38.196 38.487 -0.250 0.000 0.965 111 N HN 0.218 nan 8.380 nan 0.000 0.438 112 L N -0.595 120.570 121.223 -0.096 0.000 2.558 112 L HA 0.201 4.542 4.340 0.002 0.000 0.225 112 L C 1.470 178.321 176.870 -0.032 0.000 1.128 112 L CA 0.590 55.398 54.840 -0.053 0.000 0.868 112 L CB -0.406 41.633 42.059 -0.034 0.000 1.006 112 L HN 0.243 nan 8.230 nan 0.000 0.454 113 G N -1.036 107.740 108.800 -0.039 0.000 2.141 113 G HA2 -0.196 3.765 3.960 0.002 0.000 0.231 113 G HA3 -0.196 3.765 3.960 0.002 0.000 0.231 113 G C 0.212 175.103 174.900 -0.015 0.000 0.984 113 G CA -0.296 44.788 45.100 -0.026 0.000 0.660 113 G HN 0.239 nan 8.290 nan 0.000 0.525 114 E N 0.744 120.936 120.200 -0.013 0.000 2.102 114 E HA 0.356 4.707 4.350 0.002 0.000 0.263 114 E C -0.038 176.561 176.600 -0.002 0.000 0.894 114 E CA -0.444 55.956 56.400 -0.001 0.000 0.746 114 E CB 1.014 30.722 29.700 0.013 0.000 1.129 114 E HN 0.386 nan 8.360 nan 0.000 0.416 115 K N 3.137 123.537 120.400 -0.000 0.000 2.250 115 K HA 0.258 4.579 4.320 0.002 0.000 0.280 115 K C -0.394 176.213 176.600 0.011 0.000 1.098 115 K CA -0.600 55.689 56.287 0.003 0.000 0.916 115 K CB 0.547 33.047 32.500 0.001 0.000 1.209 115 K HN 0.057 nan 8.250 nan 0.000 0.461 116 L N 2.105 123.339 121.223 0.017 0.000 2.344 116 L HA 0.333 4.674 4.340 0.002 0.000 0.272 116 L C 0.899 177.783 176.870 0.023 0.000 1.035 116 L CA -0.326 54.528 54.840 0.023 0.000 0.807 116 L CB 1.461 43.539 42.059 0.032 0.000 1.237 116 L HN 0.627 nan 8.230 nan 0.000 0.442 117 T N -2.702 111.865 114.554 0.021 0.000 2.847 117 T HA 0.212 4.563 4.350 0.002 0.000 0.279 117 T C 0.709 175.424 174.700 0.024 0.000 0.984 117 T CA -0.609 61.503 62.100 0.020 0.000 0.988 117 T CB 0.718 69.596 68.868 0.016 0.000 1.040 117 T HN 0.483 nan 8.240 nan 0.000 0.528 118 D N -0.053 120.360 120.400 0.023 0.000 2.117 118 D HA -0.116 4.525 4.640 0.002 0.000 0.197 118 D C 1.884 178.197 176.300 0.022 0.000 0.987 118 D CA 1.543 55.557 54.000 0.024 0.000 0.829 118 D CB -0.271 40.541 40.800 0.020 0.000 0.961 118 D HN 0.912 nan 8.370 nan 0.000 0.460 119 E N 1.018 121.229 120.200 0.018 0.000 2.077 119 E HA -0.209 4.142 4.350 0.002 0.000 0.193 119 E C 1.629 178.240 176.600 0.018 0.000 0.989 119 E CA 1.099 57.509 56.400 0.016 0.000 0.800 119 E CB 0.056 29.764 29.700 0.013 0.000 0.746 119 E HN 0.314 nan 8.360 nan 0.000 0.452 120 E N 0.130 120.342 120.200 0.020 0.000 2.072 120 E HA -0.151 4.200 4.350 0.002 0.000 0.191 120 E C 2.263 178.880 176.600 0.029 0.000 0.985 120 E CA 1.337 57.751 56.400 0.022 0.000 0.801 120 E CB 0.083 29.796 29.700 0.022 0.000 0.750 120 E HN 0.165 nan 8.360 nan 0.000 0.452 121 V N 1.989 121.924 119.914 0.035 0.000 2.358 121 V HA -0.217 3.904 4.120 0.002 0.000 0.246 121 V C 1.716 177.834 176.094 0.040 0.000 1.047 121 V CA 1.795 64.122 62.300 0.045 0.000 1.035 121 V CB -0.401 31.454 31.823 0.054 0.000 0.658 121 V HN 0.185 nan 8.190 nan 0.000 0.452 122 D N -0.239 120.180 120.400 0.031 0.000 2.144 122 D HA -0.190 4.451 4.640 0.002 0.000 0.199 122 D C 2.189 178.503 176.300 0.023 0.000 0.984 122 D CA 1.354 55.369 54.000 0.026 0.000 0.834 122 D CB -0.069 40.743 40.800 0.020 0.000 0.955 122 D HN 0.551 nan 8.370 nan 0.000 0.465 123 E N -0.269 119.944 120.200 0.021 0.000 2.106 123 E HA -0.109 4.242 4.350 0.002 0.000 0.192 123 E C 2.152 178.762 176.600 0.018 0.000 0.984 123 E CA 0.536 56.946 56.400 0.016 0.000 0.806 123 E CB 0.078 29.786 29.700 0.014 0.000 0.750 123 E HN 0.228 nan 8.360 nan 0.000 0.458 124 M N 0.256 119.871 119.600 0.024 0.000 2.132 124 M HA -0.166 4.315 4.480 0.002 0.000 0.263 124 M C 2.154 178.470 176.300 0.026 0.000 1.065 124 M CA 0.949 56.264 55.300 0.025 0.000 1.122 124 M CB -0.115 32.508 32.600 0.038 0.000 1.365 124 M HN 0.186 nan 8.290 nan 0.000 0.411 125 I N 0.122 120.713 120.570 0.035 0.000 2.163 125 I HA -0.250 3.921 4.170 0.002 0.000 0.240 125 I C 2.428 178.562 176.117 0.029 0.000 1.081 125 I CA 1.597 62.921 61.300 0.040 0.000 1.353 125 I CB -1.219 36.807 38.000 0.044 0.000 1.054 125 I HN 0.343 nan 8.210 nan 0.000 0.407 126 R N 0.539 121.052 120.500 0.022 0.000 2.103 126 R HA -0.240 4.101 4.340 0.002 0.000 0.242 126 R C 2.166 178.473 176.300 0.011 0.000 1.142 126 R CA 1.715 57.825 56.100 0.015 0.000 0.960 126 R CB -0.385 29.922 30.300 0.011 0.000 0.858 126 R HN 0.444 nan 8.270 nan 0.000 0.439 127 E N -0.276 119.929 120.200 0.008 0.000 2.160 127 E HA -0.166 4.185 4.350 0.002 0.000 0.195 127 E C 1.403 178.001 176.600 -0.003 0.000 0.991 127 E CA 1.272 57.672 56.400 -0.000 0.000 0.810 127 E CB 0.096 29.794 29.700 -0.004 0.000 0.742 127 E HN 0.400 nan 8.360 nan 0.000 0.466 128 A N 0.156 122.978 122.820 0.004 0.000 2.252 128 A HA 0.025 4.346 4.320 0.002 0.000 0.213 128 A C 0.507 178.104 177.584 0.021 0.000 1.188 128 A CA -0.173 51.866 52.037 0.003 0.000 0.863 128 A CB 0.403 19.405 19.000 0.004 0.000 0.893 128 A HN 0.082 nan 8.150 nan 0.000 0.495 129 D N 0.682 121.098 120.400 0.027 0.000 2.416 129 D HA 0.258 4.899 4.640 0.002 0.000 0.240 129 D C 0.843 177.157 176.300 0.024 0.000 1.250 129 D CA 0.010 54.031 54.000 0.035 0.000 0.967 129 D CB -0.121 40.697 40.800 0.031 0.000 1.059 129 D HN 0.390 nan 8.370 nan 0.000 0.512 130 I N 1.629 122.215 120.570 0.026 0.000 2.584 130 I HA -0.104 4.067 4.170 0.002 0.000 0.255 130 I C 1.507 177.636 176.117 0.020 0.000 1.145 130 I CA 0.578 61.889 61.300 0.018 0.000 1.462 130 I CB 0.034 38.041 38.000 0.013 0.000 1.102 130 I HN 0.293 nan 8.210 nan 0.000 0.433 131 D N 0.739 121.157 120.400 0.031 0.000 2.342 131 D HA 0.066 4.707 4.640 0.002 0.000 0.221 131 D C 1.325 177.636 176.300 0.017 0.000 1.101 131 D CA 0.040 54.056 54.000 0.028 0.000 0.837 131 D CB -0.406 40.421 40.800 0.045 0.000 0.938 131 D HN 0.176 nan 8.370 nan 0.000 0.508 132 G N 2.325 111.134 108.800 0.015 0.000 2.396 132 G HA2 -0.287 3.674 3.960 0.002 0.000 0.288 132 G HA3 -0.287 3.674 3.960 0.002 0.000 0.288 132 G C 0.426 175.323 174.900 -0.005 0.000 0.926 132 G CA 0.747 45.851 45.100 0.006 0.000 1.211 132 G HN 0.584 nan 8.290 nan 0.000 0.496 133 D N -0.934 119.458 120.400 -0.013 0.000 2.398 133 D HA 0.304 4.945 4.640 0.002 0.000 0.210 133 D C 1.683 177.950 176.300 -0.054 0.000 1.094 133 D CA 0.505 54.477 54.000 -0.047 0.000 0.839 133 D CB -0.333 40.416 40.800 -0.086 0.000 0.963 133 D HN 1.447 nan 8.370 nan 0.000 0.506 134 G N 0.295 109.082 108.800 -0.023 0.000 2.159 134 G HA2 -0.281 3.680 3.960 0.002 0.000 0.256 134 G HA3 -0.281 3.680 3.960 0.002 0.000 0.256 134 G C 0.056 174.956 174.900 -0.000 0.000 0.977 134 G CA 0.410 45.504 45.100 -0.011 0.000 0.652 134 G HN 0.507 nan 8.290 nan 0.000 0.531 135 Q N -1.259 118.543 119.800 0.003 0.000 2.528 135 Q HA 0.699 5.040 4.340 0.002 0.000 0.289 135 Q C -0.353 175.726 176.000 0.132 0.000 1.091 135 Q CA -0.601 55.233 55.803 0.052 0.000 0.797 135 Q CB 3.083 31.819 28.738 -0.003 0.000 1.466 135 Q HN 0.817 nan 8.270 nan 0.000 0.436 136 V N -0.236 119.800 119.914 0.203 0.000 2.384 136 V HA 0.518 4.639 4.120 0.002 0.000 0.287 136 V C -0.643 175.693 176.094 0.403 0.000 1.020 136 V CA -0.414 62.037 62.300 0.253 0.000 0.850 136 V CB 0.914 32.869 31.823 0.218 0.000 0.987 136 V HN 0.901 nan 8.190 nan 0.000 0.436 137 N N 3.613 122.532 118.700 0.366 0.000 2.448 137 N HA 0.233 4.974 4.740 0.002 0.000 0.274 137 N C 0.725 176.351 175.510 0.194 0.000 1.239 137 N CA -0.524 52.719 53.050 0.323 0.000 0.982 137 N CB 0.772 39.407 38.487 0.248 0.000 1.199 137 N HN 0.682 nan 8.380 nan 0.000 0.576 138 Y N -0.201 119.913 120.300 -0.309 0.000 2.181 138 Y HA -0.219 4.331 4.550 0.001 0.000 0.288 138 Y C 2.499 178.308 175.900 -0.153 0.000 1.146 138 Y CA 2.053 59.780 58.100 -0.622 0.000 1.164 138 Y CB -0.376 37.517 38.460 -0.945 0.000 0.982 138 Y HN 0.842 nan 8.280 nan 0.000 0.515 139 E N 0.117 120.189 120.200 -0.214 0.000 2.049 139 E HA -0.288 4.063 4.350 0.002 0.000 0.198 139 E C 1.954 178.456 176.600 -0.163 0.000 1.007 139 E CA 2.014 58.286 56.400 -0.213 0.000 0.809 139 E CB -0.234 29.424 29.700 -0.071 0.000 0.749 139 E HN 0.688 nan 8.360 nan 0.000 0.450 140 E N -0.474 119.701 120.200 -0.041 0.000 2.153 140 E HA -0.174 4.177 4.350 0.002 0.000 0.194 140 E C 1.776 178.378 176.600 0.004 0.000 0.988 140 E CA 1.052 57.453 56.400 0.002 0.000 0.811 140 E CB -0.229 29.513 29.700 0.071 0.000 0.746 140 E HN 0.339 nan 8.360 nan 0.000 0.466 141 F N 1.044 120.919 119.950 -0.124 0.000 2.146 141 F HA -0.194 4.334 4.527 0.003 0.000 0.298 141 F C 2.252 177.930 175.800 -0.203 0.000 1.096 141 F CA 1.349 59.286 58.000 -0.104 0.000 1.275 141 F CB -0.256 38.799 39.000 0.092 0.000 1.008 141 F HN -0.052 nan 8.300 nan 0.000 0.480 142 V N -0.319 119.420 119.914 -0.292 0.000 2.427 142 V HA -0.248 3.873 4.120 0.002 0.000 0.248 142 V C 2.033 177.969 176.094 -0.263 0.000 1.051 142 V CA 1.980 64.071 62.300 -0.348 0.000 1.048 142 V CB -1.002 30.543 31.823 -0.463 0.000 0.666 142 V HN 0.501 nan 8.190 nan 0.000 0.456 143 Q N -0.601 119.073 119.800 -0.210 0.000 2.096 143 Q HA -0.229 4.112 4.340 0.002 0.000 0.204 143 Q C 2.231 178.133 176.000 -0.163 0.000 0.982 143 Q CA 2.141 57.855 55.803 -0.149 0.000 0.850 143 Q CB -0.395 28.281 28.738 -0.103 0.000 0.901 143 Q HN 0.618 nan 8.270 nan 0.000 0.422 144 M N -0.326 119.151 119.600 -0.206 0.000 2.254 144 M HA -0.085 4.396 4.480 0.002 0.000 0.265 144 M C 1.790 177.923 176.300 -0.279 0.000 1.066 144 M CA 1.212 56.379 55.300 -0.220 0.000 1.123 144 M CB -0.116 32.353 32.600 -0.219 0.000 1.388 144 M HN 0.097 nan 8.290 nan 0.000 0.425 145 M N -0.548 118.813 119.600 -0.398 0.000 2.074 145 M HA -0.108 4.373 4.480 0.002 0.000 0.259 145 M C 2.421 178.602 176.300 -0.198 0.000 1.079 145 M CA 2.428 57.507 55.300 -0.370 0.000 1.119 145 M CB -1.766 30.548 32.600 -0.477 0.000 1.297 145 M HN 0.508 nan 8.290 nan 0.000 0.416 146 T N -0.739 113.715 114.554 -0.166 0.000 2.643 146 T HA 0.073 4.424 4.350 0.002 0.000 0.264 146 T C 1.157 175.803 174.700 -0.090 0.000 1.045 146 T CA 1.077 63.115 62.100 -0.104 0.000 1.155 146 T CB -0.906 67.909 68.868 -0.089 0.000 0.863 146 T HN 0.349 nan 8.240 nan 0.000 0.420 147 A N 0.000 122.762 122.820 -0.097 0.000 2.254 147 A HA 0.000 4.321 4.320 0.002 0.000 0.244 147 A CA 0.000 51.990 52.037 -0.077 0.000 0.836 147 A CB 0.000 18.957 19.000 -0.072 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486