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 1uzi_1_A DATA FIRST_RESID 41 DATA SEQUENCE AYSNTYQEFT NIDQAKAWGN AQYKKYGLSK SEKEAIVSYT KSASEINGKL DATA SEQUENCE RQNKGVINGF PSNLIKQVEL LDKSFNKMKT PENIMLFRGD DPAYLGTEFQ DATA SEQUENCE NTLLNSNGTI NKTAFEKAKA KFLNKDRLEY GYISTSLMNV SQFAGRPIIT DATA SEQUENCE KFKVAKGSKA GYIDPISAFA GQLEMLLPRH STYHIDDMRL SSDGKQIIIT DATA SEQUENCE ATMMGTAINP K 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 41 A HA 0.000 nan 4.320 nan 0.000 0.244 41 A C 0.000 177.303 177.584 -0.468 0.000 1.274 41 A CA 0.000 nan 52.037 nan 0.000 0.836 41 A CB 0.000 19.000 19.000 0.000 0.000 0.831 42 Y N 1.305 121.615 120.300 0.016 0.000 2.720 42 Y HA 0.339 4.889 4.550 0.000 0.000 0.268 42 Y C 1.397 177.311 175.900 0.023 0.000 1.142 42 Y CA 0.051 58.160 58.100 0.015 0.000 1.193 42 Y CB 0.334 38.801 38.460 0.012 0.000 1.176 42 Y HN 0.664 nan 8.280 nan 0.000 0.542 43 S N -0.194 115.573 115.700 0.111 0.000 2.584 43 S HA 0.185 4.656 4.470 0.000 0.000 0.270 43 S C 0.176 174.836 174.600 0.099 0.000 1.346 43 S CA -0.806 57.460 58.200 0.111 0.000 1.018 43 S CB 1.000 64.253 63.200 0.088 0.000 0.899 43 S HN 0.259 nan 8.310 nan 0.000 0.542 44 N N 0.792 119.568 118.700 0.127 0.000 2.463 44 N HA 0.348 5.088 4.740 0.000 0.000 0.270 44 N C -0.626 174.901 175.510 0.029 0.000 1.205 44 N CA -0.148 52.928 53.050 0.043 0.000 0.974 44 N CB 0.980 39.475 38.487 0.014 0.000 1.197 44 N HN 0.674 nan 8.380 nan 0.000 0.504 45 T N 1.779 116.261 114.554 -0.121 0.000 2.749 45 T HA 0.341 4.692 4.350 0.000 0.000 0.287 45 T C -0.652 173.871 174.700 -0.296 0.000 0.970 45 T CA -0.152 61.890 62.100 -0.096 0.000 0.980 45 T CB -0.094 68.720 68.868 -0.091 0.000 0.924 45 T HN 0.183 nan 8.240 nan 0.000 0.456 46 Y N 2.405 122.682 120.300 -0.038 0.000 2.331 46 Y HA 0.353 4.903 4.550 0.000 0.000 0.338 46 Y C 0.716 176.558 175.900 -0.097 0.000 0.992 46 Y CA -1.152 56.914 58.100 -0.056 0.000 1.121 46 Y CB 1.082 39.514 38.460 -0.046 0.000 1.184 46 Y HN 0.376 nan 8.280 nan 0.000 0.469 47 Q N 2.586 122.344 119.800 -0.071 0.000 2.352 47 Q HA 0.109 4.450 4.340 0.000 0.000 0.260 47 Q C -0.433 175.453 176.000 -0.191 0.000 0.976 47 Q CA -0.061 55.618 55.803 -0.208 0.000 0.881 47 Q CB 1.287 29.775 28.738 -0.416 0.000 1.235 47 Q HN 0.714 nan 8.270 nan 0.000 0.419 48 E N 2.127 122.227 120.200 -0.166 0.000 2.176 48 E HA 0.288 4.639 4.350 0.000 0.000 0.267 48 E C -1.032 175.480 176.600 -0.147 0.000 0.893 48 E CA -0.574 55.803 56.400 -0.039 0.000 0.761 48 E CB 0.771 30.540 29.700 0.115 0.000 1.133 48 E HN 0.300 nan 8.360 nan 0.000 0.409 49 F N 2.101 122.050 119.950 -0.002 0.000 2.495 49 F HA 0.060 4.587 4.527 0.001 0.000 0.365 49 F C 1.724 177.513 175.800 -0.019 0.000 1.090 49 F CA 0.479 58.448 58.000 -0.051 0.000 1.235 49 F CB 1.244 40.197 39.000 -0.078 0.000 1.119 49 F HN 0.501 nan 8.300 nan 0.000 0.562 50 T N -2.125 112.505 114.554 0.128 0.000 3.043 50 T HA 0.145 4.496 4.350 0.000 0.000 0.272 50 T C 0.130 174.867 174.700 0.061 0.000 0.990 50 T CA -0.289 61.851 62.100 0.066 0.000 0.897 50 T CB -0.153 68.730 68.868 0.024 0.000 1.111 50 T HN 0.365 nan 8.240 nan 0.000 0.529 51 N N 1.234 119.993 118.700 0.098 0.000 2.682 51 N HA 0.380 5.120 4.740 0.000 0.000 0.252 51 N C 0.818 176.369 175.510 0.070 0.000 1.081 51 N CA -0.818 52.275 53.050 0.071 0.000 0.844 51 N CB 0.280 38.811 38.487 0.073 0.000 1.167 51 N HN 0.176 nan 8.380 nan 0.000 0.523 52 I N 1.331 121.923 120.570 0.038 0.000 2.113 52 I HA -0.388 3.782 4.170 0.000 0.000 0.242 52 I C 2.232 178.360 176.117 0.018 0.000 1.057 52 I CA 2.405 63.716 61.300 0.019 0.000 1.314 52 I CB -0.776 37.227 38.000 0.005 0.000 1.022 52 I HN 0.637 nan 8.210 nan 0.000 0.408 53 D N 0.151 120.565 120.400 0.024 0.000 2.133 53 D HA -0.252 4.388 4.640 0.000 0.000 0.192 53 D C 2.082 178.403 176.300 0.035 0.000 1.001 53 D CA 1.662 55.678 54.000 0.025 0.000 0.844 53 D CB -0.498 nan 40.800 nan 0.000 0.944 53 D HN 0.402 nan 8.370 nan 0.000 0.447 54 Q N -0.753 119.083 119.800 0.059 0.000 2.187 54 Q HA 0.171 4.511 4.340 0.000 0.000 0.199 54 Q C 2.847 178.899 176.000 0.088 0.000 0.957 54 Q CA 1.072 56.933 55.803 0.097 0.000 0.857 54 Q CB -0.212 28.607 28.738 0.134 0.000 0.929 54 Q HN 0.612 nan 8.270 nan 0.000 0.453 55 A N 1.292 124.111 122.820 -0.003 0.000 1.917 55 A HA -0.241 4.080 4.320 0.000 0.000 0.219 55 A C 2.386 179.816 177.584 -0.258 0.000 1.182 55 A CA 2.114 53.943 52.037 -0.346 0.000 0.633 55 A CB -0.375 18.442 19.000 -0.306 0.000 0.819 55 A HN 0.269 nan 8.150 nan 0.000 0.448 56 K N -0.611 119.740 120.400 -0.082 0.000 2.025 56 K HA 0.144 4.464 4.320 0.000 0.000 0.207 56 K C 2.511 179.073 176.600 -0.064 0.000 1.049 56 K CA 1.145 57.413 56.287 -0.031 0.000 0.933 56 K CB -1.427 31.107 32.500 0.056 0.000 0.714 56 K HN 0.755 nan 8.250 nan 0.000 0.438 57 A N 0.082 122.898 122.820 -0.006 0.000 1.908 57 A HA -0.203 4.117 4.320 0.000 0.000 0.218 57 A C 2.046 179.626 177.584 -0.006 0.000 1.181 57 A CA 1.849 53.891 52.037 0.009 0.000 0.627 57 A CB -1.001 18.027 19.000 0.047 0.000 0.818 57 A HN 0.740 nan 8.150 nan 0.000 0.445 58 W N 0.453 121.641 121.300 -0.187 0.000 2.379 58 W HA 0.009 4.669 4.660 0.000 0.000 0.307 58 W C 2.237 178.557 176.519 -0.332 0.000 1.200 58 W CA 1.887 59.129 57.345 -0.172 0.000 1.297 58 W CB -0.482 28.929 29.460 -0.082 0.000 1.140 58 W HN 0.258 nan 8.180 nan 0.000 0.507 59 G N 0.283 108.864 108.800 -0.365 0.000 2.421 59 G HA2 -0.359 3.601 3.960 0.000 0.000 0.216 59 G HA3 -0.359 3.601 3.960 0.000 0.000 0.216 59 G C 1.213 175.734 174.900 -0.633 0.000 1.171 59 G CA 1.371 45.778 45.100 -1.154 0.000 0.775 59 G HN 0.436 nan 8.290 nan 0.000 0.543 60 N N 0.922 119.444 118.700 -0.296 0.000 2.094 60 N HA -0.090 4.650 4.740 0.000 0.000 0.191 60 N C 2.487 177.929 175.510 -0.114 0.000 1.023 60 N CA 1.012 54.049 53.050 -0.022 0.000 0.857 60 N CB -0.171 38.329 38.487 0.022 0.000 1.013 60 N HN 0.372 nan 8.380 nan 0.000 0.426 61 A N 0.970 123.653 122.820 -0.229 0.000 1.902 61 A HA -0.169 4.152 4.320 0.000 0.000 0.217 61 A C 2.113 179.473 177.584 -0.373 0.000 1.181 61 A CA 1.120 53.000 52.037 -0.261 0.000 0.623 61 A CB -0.242 18.609 19.000 -0.249 0.000 0.818 61 A HN 0.164 nan 8.150 nan 0.000 0.443 62 Q N -1.201 118.277 119.800 -0.537 0.000 2.050 62 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 62 Q C 1.975 177.497 176.000 -0.796 0.000 0.980 62 Q CA 1.908 57.387 55.803 -0.540 0.000 0.840 62 Q CB -1.051 27.355 28.738 -0.553 0.000 0.898 62 Q HN 0.828 nan 8.270 nan 0.000 0.424 63 Y N 3.037 122.777 120.300 -0.934 0.000 2.151 63 Y HA -0.314 4.236 4.550 0.000 0.000 0.284 63 Y C 2.329 177.791 175.900 -0.730 0.000 1.166 63 Y CA 2.748 60.118 58.100 -1.216 0.000 1.163 63 Y CB -0.357 37.875 38.460 -0.380 0.000 0.974 63 Y HN 0.154 nan 8.280 nan 0.000 0.511 64 K N 0.017 120.052 120.400 -0.608 0.000 2.283 64 K HA -0.047 4.274 4.320 0.000 0.000 0.202 64 K C 1.561 177.912 176.600 -0.416 0.000 1.048 64 K CA 1.589 57.574 56.287 -0.502 0.000 0.948 64 K CB -0.675 31.684 32.500 -0.236 0.000 0.742 64 K HN 0.580 nan 8.250 nan 0.000 0.458 65 K N -0.851 119.312 120.400 -0.394 0.000 2.400 65 K HA 0.154 4.475 4.320 0.000 0.000 0.194 65 K C 1.542 178.093 176.600 -0.082 0.000 1.033 65 K CA 0.363 56.525 56.287 -0.209 0.000 1.021 65 K CB -0.096 32.319 32.500 -0.141 0.000 0.808 65 K HN 0.267 nan 8.250 nan 0.000 0.505 66 Y N 1.014 121.186 120.300 -0.213 0.000 2.181 66 Y HA -0.079 4.471 4.550 0.000 0.000 0.288 66 Y C 1.862 177.676 175.900 -0.143 0.000 1.146 66 Y CA 0.955 58.963 58.100 -0.154 0.000 1.164 66 Y CB -1.053 37.325 38.460 -0.137 0.000 0.982 66 Y HN 0.279 nan 8.280 nan 0.000 0.515 67 G N 0.511 109.292 108.800 -0.032 0.000 2.246 67 G HA2 -0.293 3.668 3.960 0.000 0.000 0.273 67 G HA3 -0.293 3.668 3.960 0.000 0.000 0.273 67 G C -0.040 174.854 174.900 -0.011 0.000 1.055 67 G CA 0.191 45.266 45.100 -0.043 0.000 0.851 67 G HN 0.294 nan 8.290 nan 0.000 0.500 68 L N 0.943 122.173 121.223 0.011 0.000 2.456 68 L HA 0.372 4.712 4.340 0.000 0.000 0.272 68 L C 1.611 178.489 176.870 0.014 0.000 1.189 68 L CA 0.209 55.064 54.840 0.025 0.000 0.846 68 L CB 0.693 42.801 42.059 0.081 0.000 1.111 68 L HN 0.533 nan 8.230 nan 0.000 0.475 69 S N 1.747 117.452 115.700 0.008 0.000 2.600 69 S HA 0.088 4.559 4.470 0.000 0.000 0.265 69 S C 0.927 175.538 174.600 0.019 0.000 1.325 69 S CA -0.527 57.679 58.200 0.009 0.000 1.002 69 S CB 1.196 64.399 63.200 0.004 0.000 0.921 69 S HN 0.719 nan 8.310 nan 0.000 0.554 70 K N 0.869 121.280 120.400 0.019 0.000 2.063 70 K HA -0.126 4.194 4.320 0.000 0.000 0.208 70 K C 2.172 178.786 176.600 0.022 0.000 1.048 70 K CA 1.808 58.109 56.287 0.024 0.000 0.928 70 K CB -0.635 31.877 32.500 0.019 0.000 0.713 70 K HN 0.611 nan 8.250 nan 0.000 0.442 71 S N 0.728 116.438 115.700 0.017 0.000 2.382 71 S HA -0.130 4.341 4.470 0.000 0.000 0.228 71 S C 1.598 176.205 174.600 0.011 0.000 1.027 71 S CA 1.461 59.671 58.200 0.016 0.000 0.991 71 S CB -0.180 63.029 63.200 0.015 0.000 0.823 71 S HN 0.407 nan 8.310 nan 0.000 0.469 72 E N 0.951 121.153 120.200 0.003 0.000 2.072 72 E HA -0.069 4.282 4.350 0.000 0.000 0.190 72 E C 2.117 178.711 176.600 -0.011 0.000 0.982 72 E CA 0.781 57.171 56.400 -0.017 0.000 0.803 72 E CB -0.048 29.631 29.700 -0.034 0.000 0.755 72 E HN 0.395 nan 8.360 nan 0.000 0.453 73 K N 0.989 121.401 120.400 0.020 0.000 2.063 73 K HA -0.187 4.133 4.320 0.000 0.000 0.208 73 K C 2.070 178.685 176.600 0.026 0.000 1.048 73 K CA 1.380 57.690 56.287 0.038 0.000 0.928 73 K CB -0.056 32.484 32.500 0.067 0.000 0.713 73 K HN 0.123 nan 8.250 nan 0.000 0.442 74 E N 0.343 120.559 120.200 0.026 0.000 2.106 74 E HA -0.165 4.185 4.350 0.000 0.000 0.192 74 E C 2.018 178.637 176.600 0.032 0.000 0.984 74 E CA 0.950 57.368 56.400 0.030 0.000 0.806 74 E CB -0.066 29.651 29.700 0.029 0.000 0.750 74 E HN 0.338 nan 8.360 nan 0.000 0.458 75 A N 1.055 123.888 122.820 0.021 0.000 1.930 75 A HA -0.159 4.162 4.320 0.000 0.000 0.217 75 A C 2.142 179.740 177.584 0.024 0.000 1.175 75 A CA 0.978 53.029 52.037 0.023 0.000 0.627 75 A CB -0.508 18.497 19.000 0.008 0.000 0.815 75 A HN 0.137 nan 8.150 nan 0.000 0.443 76 I N -0.552 120.015 120.570 -0.006 0.000 2.226 76 I HA -0.211 3.960 4.170 0.000 0.000 0.245 76 I C 2.342 178.507 176.117 0.079 0.000 1.100 76 I CA 1.034 62.336 61.300 0.002 0.000 1.374 76 I CB -0.337 37.634 38.000 -0.048 0.000 1.057 76 I HN 0.148 nan 8.210 nan 0.000 0.413 77 V N 0.313 120.263 119.914 0.060 0.000 2.287 77 V HA -0.295 3.826 4.120 0.000 0.000 0.248 77 V C 2.540 178.689 176.094 0.091 0.000 1.053 77 V CA 2.297 64.648 62.300 0.084 0.000 1.027 77 V CB -0.595 31.273 31.823 0.075 0.000 0.646 77 V HN 0.395 nan 8.190 nan 0.000 0.447 78 S N -1.167 114.575 115.700 0.069 0.000 2.368 78 S HA -0.252 4.218 4.470 0.000 0.000 0.225 78 S C 1.822 176.442 174.600 0.034 0.000 1.030 78 S CA 1.967 60.194 58.200 0.044 0.000 0.999 78 S CB -0.524 62.703 63.200 0.044 0.000 0.844 78 S HN 0.710 nan 8.310 nan 0.000 0.459 79 Y N 3.058 123.336 120.300 -0.037 0.000 2.128 79 Y HA -0.268 4.282 4.550 0.001 0.000 0.284 79 Y C 2.787 178.676 175.900 -0.019 0.000 1.154 79 Y CA 2.086 60.153 58.100 -0.056 0.000 1.149 79 Y CB -1.094 37.270 38.460 -0.160 0.000 0.976 79 Y HN 0.403 nan 8.280 nan 0.000 0.505 80 T N -1.908 112.613 114.554 -0.055 0.000 2.833 80 T HA -0.167 4.184 4.350 0.000 0.000 0.269 80 T C 1.700 176.327 174.700 -0.121 0.000 1.054 80 T CA 1.628 63.677 62.100 -0.085 0.000 1.135 80 T CB -0.354 68.581 68.868 0.111 0.000 0.869 80 T HN 0.373 nan 8.240 nan 0.000 0.466 81 K N 0.987 121.326 120.400 -0.102 0.000 2.296 81 K HA 0.146 4.467 4.320 0.000 0.000 0.200 81 K C 0.983 177.465 176.600 -0.198 0.000 1.048 81 K CA 0.837 57.015 56.287 -0.181 0.000 0.966 81 K CB 0.219 32.617 32.500 -0.170 0.000 0.754 81 K HN 0.284 nan 8.250 nan 0.000 0.466 82 S N -0.235 115.340 115.700 -0.210 0.000 2.977 82 S HA 0.260 4.730 4.470 0.000 0.000 0.250 82 S C 0.696 175.153 174.600 -0.237 0.000 1.005 82 S CA -0.252 57.841 58.200 -0.179 0.000 1.081 82 S CB 1.163 64.292 63.200 -0.118 0.000 1.018 82 S HN 0.269 nan 8.310 nan 0.000 0.539 83 A N 2.204 124.786 122.820 -0.396 0.000 1.877 83 A HA -0.100 4.220 4.320 0.000 0.000 0.216 83 A C 2.323 179.811 177.584 -0.160 0.000 1.186 83 A CA 2.100 53.794 52.037 -0.573 0.000 0.620 83 A CB -0.970 17.528 19.000 -0.837 0.000 0.822 83 A HN 0.676 nan 8.150 nan 0.000 0.443 84 S N -0.212 115.428 115.700 -0.099 0.000 2.370 84 S HA -0.205 4.265 4.470 0.000 0.000 0.226 84 S C 1.908 176.508 174.600 -0.001 0.000 1.033 84 S CA 1.916 60.109 58.200 -0.011 0.000 1.011 84 S CB -0.670 62.526 63.200 -0.006 0.000 0.852 84 S HN 0.688 nan 8.310 nan 0.000 0.457 85 E N 1.374 121.550 120.200 -0.039 0.000 2.047 85 E HA -0.047 4.303 4.350 0.000 0.000 0.191 85 E C 1.994 178.572 176.600 -0.037 0.000 0.987 85 E CA 1.224 57.598 56.400 -0.043 0.000 0.799 85 E CB -0.909 28.750 29.700 -0.068 0.000 0.752 85 E HN 0.807 nan 8.360 nan 0.000 0.449 86 I N 1.225 121.791 120.570 -0.007 0.000 2.179 86 I HA -0.234 3.937 4.170 0.000 0.000 0.242 86 I C 2.540 178.756 176.117 0.165 0.000 1.088 86 I CA 1.622 62.960 61.300 0.064 0.000 1.357 86 I CB -0.429 37.692 38.000 0.201 0.000 1.051 86 I HN 0.257 nan 8.210 nan 0.000 0.409 87 N N 1.026 119.859 118.700 0.221 0.000 2.244 87 N HA -0.090 4.651 4.740 0.000 0.000 0.183 87 N C 1.889 177.501 175.510 0.171 0.000 1.016 87 N CA 1.417 54.623 53.050 0.259 0.000 0.866 87 N CB -0.611 38.049 38.487 0.288 0.000 0.980 87 N HN 0.415 nan 8.380 nan 0.000 0.430 88 G N 1.233 110.096 108.800 0.105 0.000 2.408 88 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 88 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 88 G C 1.625 176.559 174.900 0.056 0.000 1.150 88 G CA 0.565 45.710 45.100 0.076 0.000 0.776 88 G HN 0.299 nan 8.290 nan 0.000 0.542 89 K N -0.255 120.144 120.400 -0.002 0.000 2.097 89 K HA 0.147 4.467 4.320 0.000 0.000 0.205 89 K C 2.483 179.184 176.600 0.169 0.000 1.050 89 K CA 0.446 56.704 56.287 -0.049 0.000 0.938 89 K CB -0.229 31.992 32.500 -0.466 0.000 0.718 89 K HN 0.242 nan 8.250 nan 0.000 0.442 90 L N 0.657 122.031 121.223 0.252 0.000 2.046 90 L HA -0.189 4.151 4.340 0.000 0.000 0.208 90 L C 2.574 179.544 176.870 0.166 0.000 1.077 90 L CA 1.282 56.328 54.840 0.344 0.000 0.747 90 L CB -0.261 41.980 42.059 0.302 0.000 0.896 90 L HN 0.158 nan 8.230 nan 0.000 0.432 91 R N -0.579 120.023 120.500 0.171 0.000 2.062 91 R HA -0.206 4.134 4.340 0.000 0.000 0.231 91 R C 2.277 178.582 176.300 0.008 0.000 1.136 91 R CA 1.561 57.754 56.100 0.155 0.000 0.948 91 R CB -0.383 30.034 30.300 0.195 0.000 0.845 91 R HN 0.398 nan 8.270 nan 0.000 0.430 92 Q N 0.488 120.313 119.800 0.042 0.000 2.135 92 Q HA -0.114 4.226 4.340 0.000 0.000 0.204 92 Q C 0.928 176.913 176.000 -0.025 0.000 0.981 92 Q CA 1.341 57.155 55.803 0.019 0.000 0.856 92 Q CB 0.156 28.918 28.738 0.040 0.000 0.902 92 Q HN 0.310 nan 8.270 nan 0.000 0.425 93 N N 0.136 118.832 118.700 -0.007 0.000 2.268 93 N HA 0.042 4.782 4.740 0.000 0.000 0.204 93 N C -0.724 174.660 175.510 -0.211 0.000 1.124 93 N CA 0.185 53.215 53.050 -0.032 0.000 0.838 93 N CB 0.623 39.192 38.487 0.137 0.000 0.994 93 N HN 0.158 nan 8.380 nan 0.000 0.489 94 K N -0.171 119.919 120.400 -0.516 0.000 3.071 94 K HA -0.225 4.095 4.320 0.000 0.000 0.265 94 K C 0.803 177.058 176.600 -0.575 0.000 1.060 94 K CA 0.399 55.990 56.287 -1.160 0.000 0.767 94 K CB -1.728 30.395 32.500 -0.628 0.000 1.241 94 K HN 0.423 nan 8.250 nan 0.000 0.486 95 G N -1.355 107.307 108.800 -0.229 0.000 2.184 95 G HA2 -0.331 3.629 3.960 0.000 0.000 0.264 95 G HA3 -0.331 3.629 3.960 0.000 0.000 0.264 95 G C 0.212 175.063 174.900 -0.080 0.000 0.975 95 G CA 0.140 45.309 45.100 0.115 0.000 0.642 95 G HN 0.283 nan 8.290 nan 0.000 0.536 96 V N 2.162 121.980 119.914 -0.161 0.000 2.455 96 V HA 0.455 4.576 4.120 0.000 0.000 0.273 96 V C 1.637 177.438 176.094 -0.488 0.000 1.045 96 V CA 0.369 62.525 62.300 -0.240 0.000 0.976 96 V CB 1.197 32.920 31.823 -0.166 0.000 0.993 96 V HN 0.555 nan 8.190 nan 0.000 0.475 97 I N 0.932 121.139 120.570 -0.606 0.000 4.018 97 I HA 0.222 4.392 4.170 0.000 0.000 0.337 97 I C 1.364 177.069 176.117 -0.686 0.000 1.327 97 I CA 0.155 60.740 61.300 -1.190 0.000 1.100 97 I CB -0.020 37.500 38.000 -0.800 0.000 1.025 97 I HN 0.468 nan 8.210 nan 0.000 0.396 98 N N 2.744 121.238 118.700 -0.343 0.000 2.205 98 N HA -0.107 4.633 4.740 0.000 0.000 0.186 98 N C 1.896 177.356 175.510 -0.083 0.000 1.015 98 N CA 1.774 54.726 53.050 -0.162 0.000 0.862 98 N CB -0.545 37.878 38.487 -0.106 0.000 0.986 98 N HN 0.583 nan 8.380 nan 0.000 0.429 99 G N -0.865 107.895 108.800 -0.067 0.000 2.813 99 G HA2 0.002 3.963 3.960 0.000 0.000 0.209 99 G HA3 0.002 3.963 3.960 0.000 0.000 0.209 99 G C 0.036 175.073 174.900 0.229 0.000 1.150 99 G CA -0.284 44.858 45.100 0.069 0.000 0.785 99 G HN 0.035 nan 8.290 nan 0.000 0.535 100 F N 1.192 121.153 119.950 0.018 0.000 2.496 100 F HA 0.306 4.833 4.527 0.000 0.000 0.344 100 F C -1.613 174.202 175.800 0.025 0.000 1.155 100 F CA -3.316 54.701 58.000 0.027 0.000 1.302 100 F CB -0.026 38.999 39.000 0.041 0.000 1.159 100 F HN -0.118 nan 8.300 nan 0.000 0.595 101 P HA 0.025 nan 4.420 nan 0.000 0.266 101 P C 0.635 178.012 177.300 0.129 0.000 1.193 101 P CA 0.333 63.504 63.100 0.118 0.000 0.770 101 P CB 0.463 32.203 31.700 0.066 0.000 0.836 102 S N 1.388 117.142 115.700 0.089 0.000 2.387 102 S HA -0.204 4.267 4.470 0.000 0.000 0.230 102 S C 1.727 176.376 174.600 0.081 0.000 1.035 102 S CA 1.380 59.627 58.200 0.078 0.000 1.014 102 S CB -0.755 62.477 63.200 0.053 0.000 0.836 102 S HN 0.646 nan 8.310 nan 0.000 0.466 103 N N 0.593 119.336 118.700 0.071 0.000 2.244 103 N HA -0.093 4.648 4.740 0.000 0.000 0.183 103 N C 1.862 177.425 175.510 0.088 0.000 1.016 103 N CA 0.815 53.904 53.050 0.065 0.000 0.866 103 N CB -0.127 38.388 38.487 0.047 0.000 0.980 103 N HN 0.258 nan 8.380 nan 0.000 0.430 104 L N 1.646 122.935 121.223 0.110 0.000 2.056 104 L HA 0.007 4.348 4.340 0.000 0.000 0.207 104 L C 2.113 179.123 176.870 0.233 0.000 1.078 104 L CA 1.133 56.066 54.840 0.156 0.000 0.749 104 L CB -0.509 41.629 42.059 0.132 0.000 0.901 104 L HN 0.163 nan 8.230 nan 0.000 0.433 105 I N -0.761 119.947 120.570 0.231 0.000 2.208 105 I HA -0.388 3.783 4.170 0.000 0.000 0.245 105 I C 2.742 178.939 176.117 0.133 0.000 1.097 105 I CA 1.684 63.093 61.300 0.182 0.000 1.363 105 I CB -0.534 37.531 38.000 0.108 0.000 1.051 105 I HN 0.211 nan 8.210 nan 0.000 0.413 106 K N 0.539 121.004 120.400 0.107 0.000 2.026 106 K HA -0.208 4.113 4.320 0.000 0.000 0.208 106 K C 1.988 178.643 176.600 0.090 0.000 1.048 106 K CA 1.773 58.109 56.287 0.081 0.000 0.929 106 K CB -0.456 32.082 32.500 0.063 0.000 0.713 106 K HN 0.506 nan 8.250 nan 0.000 0.439 107 Q N -0.378 119.485 119.800 0.105 0.000 2.050 107 Q HA -0.073 4.268 4.340 0.000 0.000 0.202 107 Q C 2.257 178.338 176.000 0.135 0.000 0.980 107 Q CA 1.953 57.818 55.803 0.103 0.000 0.840 107 Q CB -0.348 28.451 28.738 0.102 0.000 0.898 107 Q HN 0.307 nan 8.270 nan 0.000 0.424 108 V N 1.539 121.578 119.914 0.208 0.000 2.332 108 V HA -0.280 3.840 4.120 0.000 0.000 0.248 108 V C 1.887 178.117 176.094 0.226 0.000 1.055 108 V CA 2.063 64.537 62.300 0.291 0.000 1.038 108 V CB -0.518 31.529 31.823 0.373 0.000 0.651 108 V HN 0.381 nan 8.190 nan 0.000 0.450 109 E N -0.291 119.999 120.200 0.150 0.000 2.152 109 E HA -0.121 4.229 4.350 0.000 0.000 0.192 109 E C 2.226 178.882 176.600 0.093 0.000 0.983 109 E CA 0.820 57.285 56.400 0.110 0.000 0.818 109 E CB -0.128 29.613 29.700 0.070 0.000 0.758 109 E HN 0.507 nan 8.360 nan 0.000 0.467 110 L N 0.523 121.792 121.223 0.077 0.000 2.027 110 L HA -0.187 4.154 4.340 0.000 0.000 0.206 110 L C 2.435 179.318 176.870 0.021 0.000 1.074 110 L CA 0.473 55.337 54.840 0.040 0.000 0.745 110 L CB -0.263 41.813 42.059 0.028 0.000 0.898 110 L HN 0.190 nan 8.230 nan 0.000 0.433 111 L N -0.044 121.200 121.223 0.035 0.000 2.017 111 L HA -0.243 4.097 4.340 0.000 0.000 0.208 111 L C 2.085 179.027 176.870 0.120 0.000 1.073 111 L CA 1.899 56.722 54.840 -0.028 0.000 0.745 111 L CB -0.852 41.153 42.059 -0.090 0.000 0.894 111 L HN 0.230 nan 8.230 nan 0.000 0.432 112 D N -0.439 120.132 120.400 0.284 0.000 2.104 112 D HA -0.239 4.401 4.640 0.000 0.000 0.194 112 D C 2.169 178.632 176.300 0.272 0.000 0.994 112 D CA 1.459 55.680 54.000 0.369 0.000 0.830 112 D CB -0.074 40.862 40.800 0.228 0.000 0.959 112 D HN 0.359 nan 8.370 nan 0.000 0.452 113 K N 0.704 121.186 120.400 0.136 0.000 2.217 113 K HA -0.088 4.232 4.320 0.000 0.000 0.202 113 K C 2.028 178.644 176.600 0.026 0.000 1.051 113 K CA 1.105 57.440 56.287 0.080 0.000 0.952 113 K CB 0.076 32.604 32.500 0.048 0.000 0.736 113 K HN 0.092 nan 8.250 nan 0.000 0.453 114 S N 0.023 115.689 115.700 -0.057 0.000 2.419 114 S HA -0.154 4.316 4.470 0.000 0.000 0.235 114 S C 1.630 176.067 174.600 -0.273 0.000 1.019 114 S CA 0.843 58.926 58.200 -0.194 0.000 0.982 114 S CB -0.629 62.391 63.200 -0.299 0.000 0.789 114 S HN 0.286 nan 8.310 nan 0.000 0.490 115 F N 2.852 122.768 119.950 -0.056 0.000 2.451 115 F HA 0.094 4.621 4.527 0.001 0.000 0.299 115 F C 2.093 177.854 175.800 -0.064 0.000 1.101 115 F CA 0.406 58.363 58.000 -0.071 0.000 1.436 115 F CB -0.779 38.210 39.000 -0.019 0.000 1.074 115 F HN 0.208 nan 8.300 nan 0.000 0.553 116 N N 0.460 119.215 118.700 0.093 0.000 2.272 116 N HA -0.152 4.588 4.740 0.000 0.000 0.185 116 N C 1.466 176.981 175.510 0.007 0.000 1.014 116 N CA 1.134 54.214 53.050 0.051 0.000 0.870 116 N CB -0.262 38.247 38.487 0.036 0.000 0.975 116 N HN 0.321 nan 8.380 nan 0.000 0.433 117 K N -0.577 119.790 120.400 -0.054 0.000 2.367 117 K HA 0.259 4.579 4.320 0.000 0.000 0.194 117 K C 0.081 176.564 176.600 -0.195 0.000 1.027 117 K CA 0.271 56.506 56.287 -0.086 0.000 1.075 117 K CB 0.448 32.889 32.500 -0.100 0.000 0.845 117 K HN 0.099 nan 8.250 nan 0.000 0.529 118 M N 2.185 121.626 119.600 -0.264 0.000 2.006 118 M HA 0.270 4.750 4.480 0.000 0.000 0.314 118 M C -1.044 175.235 176.300 -0.034 0.000 0.926 118 M CA -0.483 54.539 55.300 -0.463 0.000 0.906 118 M CB 1.264 33.421 32.600 -0.737 0.000 1.422 118 M HN -0.255 nan 8.290 nan 0.000 0.397 119 K N 1.216 121.657 120.400 0.068 0.000 2.385 119 K HA 0.519 4.839 4.320 0.000 0.000 0.248 119 K C -0.354 176.365 176.600 0.197 0.000 0.955 119 K CA -0.647 55.724 56.287 0.140 0.000 0.816 119 K CB 2.432 34.999 32.500 0.111 0.000 1.250 119 K HN 0.419 nan 8.250 nan 0.000 0.434 120 T N 2.283 116.980 114.554 0.238 0.000 2.780 120 T HA 0.253 4.604 4.350 0.000 0.000 0.294 120 T C -1.699 173.160 174.700 0.266 0.000 0.949 120 T CA -1.691 60.606 62.100 0.328 0.000 1.074 120 T CB 0.574 69.703 68.868 0.434 0.000 0.910 120 T HN 0.255 nan 8.240 nan 0.000 0.501 121 P HA 0.245 nan 4.420 nan 0.000 0.255 121 P C -0.246 177.200 177.300 0.243 0.000 1.248 121 P CA 0.173 63.397 63.100 0.206 0.000 0.807 121 P CB 0.512 32.300 31.700 0.146 0.000 1.150 122 E N 0.307 120.707 120.200 0.334 0.000 2.312 122 E HA 0.272 4.622 4.350 0.000 0.000 0.267 122 E C -0.449 176.239 176.600 0.148 0.000 0.894 122 E CA -0.978 55.552 56.400 0.215 0.000 0.773 122 E CB 0.962 30.793 29.700 0.218 0.000 1.241 122 E HN -0.094 nan 8.360 nan 0.000 0.432 123 N N 2.044 120.748 118.700 0.008 0.000 2.438 123 N HA 0.181 4.922 4.740 0.000 0.000 0.267 123 N C -0.092 175.459 175.510 0.068 0.000 1.222 123 N CA 0.263 53.282 53.050 -0.051 0.000 0.930 123 N CB 0.022 38.196 38.487 -0.521 0.000 1.083 123 N HN 0.385 nan 8.380 nan 0.000 0.476 124 I N -1.737 118.988 120.570 0.258 0.000 2.828 124 I HA 0.578 4.748 4.170 0.000 0.000 0.302 124 I C -0.681 175.555 176.117 0.199 0.000 1.101 124 I CA -1.231 60.163 61.300 0.156 0.000 1.031 124 I CB 1.933 40.019 38.000 0.142 0.000 1.231 124 I HN 0.093 nan 8.210 nan 0.000 0.427 125 M N 5.042 124.694 119.600 0.087 0.000 2.264 125 M HA 0.591 5.072 4.480 0.000 0.000 0.352 125 M C -1.240 175.007 176.300 -0.087 0.000 1.173 125 M CA -0.150 55.101 55.300 -0.081 0.000 1.075 125 M CB 1.200 33.703 32.600 -0.162 0.000 1.621 125 M HN 0.564 nan 8.290 nan 0.000 0.457 126 L N 4.034 125.146 121.223 -0.185 0.000 2.341 126 L HA 0.655 4.996 4.340 0.000 0.000 0.267 126 L C -1.345 175.342 176.870 -0.305 0.000 1.009 126 L CA -0.701 54.126 54.840 -0.021 0.000 0.819 126 L CB 1.864 44.014 42.059 0.152 0.000 1.323 126 L HN 0.561 nan 8.230 nan 0.000 0.425 127 F N 0.899 120.926 119.950 0.129 0.000 2.546 127 F HA 0.716 5.243 4.527 0.001 0.000 0.320 127 F C 0.080 175.787 175.800 -0.154 0.000 1.076 127 F CA -0.649 57.336 58.000 -0.025 0.000 0.928 127 F CB 1.956 41.012 39.000 0.092 0.000 1.189 127 F HN 0.397 nan 8.300 nan 0.000 0.465 128 R N 0.542 120.829 120.500 -0.355 0.000 2.764 128 R HA 0.907 5.248 4.340 0.000 0.000 0.270 128 R C -1.295 174.315 176.300 -1.150 0.000 1.014 128 R CA -1.357 54.224 56.100 -0.866 0.000 0.904 128 R CB 1.733 31.857 30.300 -0.294 0.000 1.236 128 R HN 0.791 nan 8.270 nan 0.000 0.466 129 G N 0.346 108.330 108.800 -1.360 0.000 2.495 129 G HA2 0.526 4.487 3.960 0.000 0.000 0.318 129 G HA3 0.526 4.487 3.960 0.000 0.000 0.318 129 G C -1.396 173.318 174.900 -0.312 0.000 1.257 129 G CA -0.445 44.271 45.100 -0.640 0.000 0.962 129 G HN 0.553 nan 8.290 nan 0.000 0.483 130 D N 0.229 120.477 120.400 -0.255 0.000 2.523 130 D HA 0.326 4.966 4.640 0.000 0.000 0.236 130 D C -0.944 175.332 176.300 -0.041 0.000 1.094 130 D CA -0.401 53.502 54.000 -0.162 0.000 0.942 130 D CB 2.890 43.485 40.800 -0.342 0.000 1.447 130 D HN 0.227 nan 8.370 nan 0.000 0.479 131 D N 0.141 120.566 120.400 0.041 0.000 2.340 131 D HA 0.210 4.850 4.640 0.000 0.000 0.251 131 D C -1.482 174.888 176.300 0.117 0.000 1.080 131 D CA -1.591 52.453 54.000 0.074 0.000 0.971 131 D CB 1.342 42.191 40.800 0.081 0.000 1.137 131 D HN -0.087 nan 8.370 nan 0.000 0.475 132 P HA -0.174 nan 4.420 nan 0.000 0.217 132 P C 0.895 178.302 177.300 0.178 0.000 1.148 132 P CA 1.560 64.750 63.100 0.150 0.000 0.834 132 P CB 0.158 31.952 31.700 0.157 0.000 0.783 133 A N -1.482 121.436 122.820 0.164 0.000 2.070 133 A HA -0.227 4.094 4.320 0.000 0.000 0.220 133 A C 2.132 179.804 177.584 0.147 0.000 1.159 133 A CA 1.167 53.301 52.037 0.161 0.000 0.656 133 A CB -1.823 17.256 19.000 0.131 0.000 0.800 133 A HN 0.215 nan 8.150 nan 0.000 0.453 134 Y N 0.668 120.990 120.300 0.037 0.000 2.193 134 Y HA -0.195 4.355 4.550 0.000 0.000 0.285 134 Y C 1.571 177.439 175.900 -0.054 0.000 1.166 134 Y CA 2.001 60.094 58.100 -0.013 0.000 1.181 134 Y CB -0.291 38.132 38.460 -0.062 0.000 0.976 134 Y HN 0.243 nan 8.280 nan 0.000 0.520 135 L N 0.055 121.166 121.223 -0.187 0.000 2.554 135 L HA 0.260 4.601 4.340 0.000 0.000 0.226 135 L C 0.931 177.880 176.870 0.132 0.000 1.137 135 L CA 0.435 55.107 54.840 -0.279 0.000 0.863 135 L CB -0.639 41.106 42.059 -0.523 0.000 0.985 135 L HN 0.424 nan 8.230 nan 0.000 0.451 136 G N -1.140 107.783 108.800 0.205 0.000 2.335 136 G HA2 -0.096 3.865 3.960 0.000 0.000 0.592 136 G HA3 -0.096 3.865 3.960 0.000 0.000 0.592 136 G C 0.370 175.446 174.900 0.292 0.000 1.442 136 G CA -0.218 45.061 45.100 0.298 0.000 0.976 136 G HN -0.011 nan 8.290 nan 0.000 0.652 137 T N -1.340 113.321 114.554 0.178 0.000 2.867 137 T HA -0.066 4.285 4.350 0.000 0.000 0.268 137 T C 1.989 176.747 174.700 0.096 0.000 1.057 137 T CA 1.916 64.092 62.100 0.126 0.000 1.136 137 T CB -0.175 68.740 68.868 0.080 0.000 0.874 137 T HN 0.974 nan 8.240 nan 0.000 0.466 138 E N 1.077 121.308 120.200 0.052 0.000 2.331 138 E HA -0.162 4.188 4.350 0.000 0.000 0.199 138 E C 1.138 177.606 176.600 -0.220 0.000 1.008 138 E CA 0.991 57.325 56.400 -0.109 0.000 0.843 138 E CB -0.610 28.959 29.700 -0.218 0.000 0.761 138 E HN 0.651 nan 8.360 nan 0.000 0.507 139 F N 0.907 120.890 119.950 0.056 0.000 2.749 139 F HA 0.193 4.720 4.527 0.000 0.000 0.300 139 F C 2.624 178.465 175.800 0.068 0.000 1.103 139 F CA 0.039 58.081 58.000 0.071 0.000 1.342 139 F CB 0.067 39.128 39.000 0.102 0.000 1.098 139 F HN -0.016 nan 8.300 nan 0.000 0.586 140 Q N 0.766 120.690 119.800 0.206 0.000 2.061 140 Q HA -0.167 4.174 4.340 0.000 0.000 0.204 140 Q C 0.508 176.576 176.000 0.114 0.000 0.984 140 Q CA 1.494 57.387 55.803 0.151 0.000 0.846 140 Q CB 0.014 28.818 28.738 0.111 0.000 0.902 140 Q HN 0.187 nan 8.270 nan 0.000 0.421 141 N N -0.245 118.504 118.700 0.082 0.000 2.761 141 N HA 0.117 4.857 4.740 0.000 0.000 0.317 141 N C -0.803 174.737 175.510 0.050 0.000 1.546 141 N CA 0.147 53.232 53.050 0.058 0.000 1.015 141 N CB 1.416 39.926 38.487 0.038 0.000 1.343 141 N HN 0.113 nan 8.380 nan 0.000 0.504 142 T N -1.042 113.558 114.554 0.077 0.000 3.231 142 T HA 0.181 4.531 4.350 0.000 0.000 0.269 142 T C 1.357 176.126 174.700 0.116 0.000 0.849 142 T CA -0.253 61.886 62.100 0.065 0.000 0.837 142 T CB 0.348 69.220 68.868 0.007 0.000 1.254 142 T HN 0.136 nan 8.240 nan 0.000 0.640 143 L N 0.646 121.962 121.223 0.155 0.000 2.127 143 L HA 0.382 4.723 4.340 0.000 0.000 0.203 143 L C -0.033 176.913 176.870 0.126 0.000 1.080 143 L CA 0.989 55.941 54.840 0.186 0.000 0.768 143 L CB 0.215 42.392 42.059 0.198 0.000 0.924 143 L HN 0.159 nan 8.230 nan 0.000 0.444 144 L N -0.627 120.650 121.223 0.090 0.000 2.365 144 L HA 0.303 4.643 4.340 0.000 0.000 0.267 144 L C -0.208 176.693 176.870 0.051 0.000 1.033 144 L CA -0.446 54.431 54.840 0.062 0.000 0.802 144 L CB 0.945 43.034 42.059 0.050 0.000 1.267 144 L HN -0.002 nan 8.230 nan 0.000 0.457 145 N N -0.537 118.185 118.700 0.038 0.000 2.471 145 N HA 0.428 5.168 4.740 0.000 0.000 0.288 145 N C 0.718 176.242 175.510 0.023 0.000 1.220 145 N CA 0.196 53.264 53.050 0.030 0.000 0.893 145 N CB 1.325 39.829 38.487 0.027 0.000 1.256 145 N HN 0.745 nan 8.380 nan 0.000 0.534 146 S N -0.048 115.664 115.700 0.020 0.000 2.399 146 S HA -0.177 4.293 4.470 0.000 0.000 0.231 146 S C 1.695 176.303 174.600 0.013 0.000 1.022 146 S CA 1.906 60.116 58.200 0.016 0.000 0.983 146 S CB -1.235 nan 63.200 nan 0.000 0.803 146 S HN 0.721 nan 8.310 nan 0.000 0.480 147 N N 0.468 119.175 118.700 0.012 0.000 2.381 147 N HA 0.302 5.042 4.740 0.000 0.000 0.182 147 N C 1.801 177.315 175.510 0.007 0.000 1.025 147 N CA 1.296 54.351 53.050 0.008 0.000 0.888 147 N CB -0.778 nan 38.487 nan 0.000 0.965 147 N HN 1.570 nan 8.380 nan 0.000 0.438 148 G N -1.327 107.480 108.800 0.010 0.000 2.141 148 G HA2 -0.135 3.825 3.960 0.000 0.000 0.231 148 G HA3 -0.135 3.825 3.960 0.000 0.000 0.231 148 G C 0.377 175.279 174.900 0.004 0.000 0.984 148 G CA 0.960 46.065 45.100 0.009 0.000 0.660 148 G HN 1.470 nan 8.290 nan 0.000 0.525 149 T N -2.336 112.219 114.554 0.002 0.000 2.882 149 T HA 0.781 5.131 4.350 0.000 0.000 0.287 149 T C 1.083 175.784 174.700 0.002 0.000 1.014 149 T CA 0.083 62.179 62.100 -0.007 0.000 1.049 149 T CB 1.736 70.599 68.868 -0.009 0.000 1.001 149 T HN 1.777 nan 8.240 nan 0.000 0.525 150 I N 1.595 122.156 120.570 -0.015 0.000 2.581 150 I HA 0.419 4.590 4.170 0.000 0.000 0.288 150 I C 0.833 176.976 176.117 0.042 0.000 1.047 150 I CA -1.232 60.074 61.300 0.010 0.000 1.374 150 I CB -0.166 nan 38.000 nan 0.000 1.423 150 I HN 0.962 nan 8.210 nan 0.000 0.549 151 N N 3.238 121.993 118.700 0.091 0.000 2.416 151 N HA 0.038 4.779 4.740 0.000 0.000 0.265 151 N C 1.000 176.609 175.510 0.165 0.000 1.195 151 N CA 0.065 53.181 53.050 0.110 0.000 0.943 151 N CB 0.718 39.273 38.487 0.112 0.000 1.115 151 N HN 0.697 nan 8.380 nan 0.000 0.481 152 K N 2.810 123.297 120.400 0.145 0.000 2.077 152 K HA -0.232 4.088 4.320 0.000 0.000 0.213 152 K C 2.061 178.789 176.600 0.212 0.000 1.051 152 K CA 2.688 59.099 56.287 0.206 0.000 0.929 152 K CB -0.255 32.328 32.500 0.139 0.000 0.715 152 K HN 0.776 nan 8.250 nan 0.000 0.451 153 T N -0.609 114.030 114.554 0.141 0.000 2.904 153 T HA 0.074 4.425 4.350 0.000 0.000 0.267 153 T C 1.864 176.647 174.700 0.138 0.000 1.059 153 T CA 1.379 63.543 62.100 0.107 0.000 1.137 153 T CB -0.421 nan 68.868 nan 0.000 0.879 153 T HN 0.229 nan 8.240 nan 0.000 0.467 154 A N 0.767 123.699 122.820 0.187 0.000 1.858 154 A HA 0.163 4.483 4.320 0.000 0.000 0.216 154 A C 2.140 179.939 177.584 0.357 0.000 1.190 154 A CA 1.753 53.958 52.037 0.280 0.000 0.617 154 A CB -0.915 18.261 19.000 0.294 0.000 0.827 154 A HN 0.590 nan 8.150 nan 0.000 0.443 155 F N 0.962 121.003 119.950 0.152 0.000 2.161 155 F HA -0.134 4.393 4.527 0.000 0.000 0.300 155 F C 2.102 177.964 175.800 0.104 0.000 1.089 155 F CA 1.972 60.037 58.000 0.108 0.000 1.282 155 F CB -0.148 38.891 39.000 0.065 0.000 1.010 155 F HN 0.216 nan 8.300 nan 0.000 0.485 156 E N 0.884 121.035 120.200 -0.082 0.000 2.110 156 E HA -0.188 4.163 4.350 0.000 0.000 0.193 156 E C 2.477 179.019 176.600 -0.096 0.000 0.988 156 E CA 1.809 58.099 56.400 -0.183 0.000 0.804 156 E CB -0.547 29.131 29.700 -0.037 0.000 0.745 156 E HN 0.557 nan 8.360 nan 0.000 0.458 157 K N 0.914 121.349 120.400 0.058 0.000 2.097 157 K HA 0.055 4.375 4.320 0.000 0.000 0.205 157 K C 2.224 178.947 176.600 0.204 0.000 1.050 157 K CA 1.460 57.837 56.287 0.150 0.000 0.938 157 K CB -0.902 31.740 32.500 0.236 0.000 0.718 157 K HN 0.202 nan 8.250 nan 0.000 0.442 158 A N 1.739 124.659 122.820 0.167 0.000 1.883 158 A HA -0.205 4.115 4.320 0.000 0.000 0.217 158 A C 2.356 179.944 177.584 0.006 0.000 1.186 158 A CA 1.980 54.012 52.037 -0.009 0.000 0.624 158 A CB -0.305 18.659 19.000 -0.061 0.000 0.822 158 A HN 0.585 nan 8.150 nan 0.000 0.444 159 K N -0.360 119.950 120.400 -0.150 0.000 2.009 159 K HA -0.123 4.197 4.320 0.000 0.000 0.210 159 K C 2.356 178.900 176.600 -0.094 0.000 1.049 159 K CA 1.285 57.481 56.287 -0.152 0.000 0.929 159 K CB -0.444 31.869 32.500 -0.312 0.000 0.714 159 K HN 0.436 nan 8.250 nan 0.000 0.440 160 A N 2.009 124.768 122.820 -0.102 0.000 1.940 160 A HA -0.219 4.101 4.320 0.000 0.000 0.219 160 A C 2.111 179.615 177.584 -0.132 0.000 1.176 160 A CA 1.723 53.705 52.037 -0.092 0.000 0.631 160 A CB -0.397 18.560 19.000 -0.072 0.000 0.814 160 A HN 0.259 nan 8.150 nan 0.000 0.446 161 K N -2.274 118.012 120.400 -0.190 0.000 2.097 161 K HA -0.084 4.236 4.320 0.000 0.000 0.205 161 K C 1.053 177.324 176.600 -0.549 0.000 1.050 161 K CA 1.640 57.673 56.287 -0.423 0.000 0.938 161 K CB -0.125 32.007 32.500 -0.613 0.000 0.718 161 K HN 0.459 nan 8.250 nan 0.000 0.442 162 F N -0.245 119.642 119.950 -0.104 0.000 2.699 162 F HA 0.181 4.708 4.527 0.000 0.000 0.295 162 F C 0.284 176.005 175.800 -0.132 0.000 1.052 162 F CA -0.752 57.173 58.000 -0.125 0.000 1.239 162 F CB -0.043 38.883 39.000 -0.125 0.000 1.018 162 F HN -0.120 nan 8.300 nan 0.000 0.627 163 L N 2.080 123.342 121.223 0.065 0.000 2.525 163 L HA 0.054 4.394 4.340 0.000 0.000 0.278 163 L C 0.391 177.232 176.870 -0.049 0.000 1.218 163 L CA 0.482 55.322 54.840 -0.001 0.000 0.878 163 L CB -0.495 41.555 42.059 -0.014 0.000 1.127 163 L HN 0.506 nan 8.230 nan 0.000 0.492 164 N N 1.554 120.197 118.700 -0.095 0.000 2.747 164 N HA -0.215 4.525 4.740 0.000 0.000 0.249 164 N C -1.125 174.288 175.510 -0.161 0.000 1.107 164 N CA 0.928 53.948 53.050 -0.050 0.000 0.707 164 N CB -0.833 37.702 38.487 0.080 0.000 1.054 164 N HN 0.625 nan 8.380 nan 0.000 0.555 165 K N -0.005 120.143 120.400 -0.420 0.000 2.477 165 K HA 0.329 4.649 4.320 0.000 0.000 0.255 165 K C -1.166 175.229 176.600 -0.341 0.000 0.952 165 K CA -0.948 55.194 56.287 -0.242 0.000 0.826 165 K CB 1.491 33.925 32.500 -0.110 0.000 1.331 165 K HN -0.061 nan 8.250 nan 0.000 0.437 166 D N 1.576 121.922 120.400 -0.089 0.000 2.372 166 D HA 0.138 4.779 4.640 0.000 0.000 0.243 166 D C -0.320 175.865 176.300 -0.192 0.000 1.121 166 D CA 0.266 54.220 54.000 -0.077 0.000 0.898 166 D CB 0.798 41.596 40.800 -0.004 0.000 1.202 166 D HN 0.247 nan 8.370 nan 0.000 0.428 167 R N 1.491 121.761 120.500 -0.384 0.000 2.575 167 R HA 0.450 4.790 4.340 0.000 0.000 0.293 167 R C -1.523 174.419 176.300 -0.597 0.000 0.983 167 R CA -0.883 54.924 56.100 -0.489 0.000 0.887 167 R CB 0.977 30.881 30.300 -0.660 0.000 1.184 167 R HN 0.279 nan 8.270 nan 0.000 0.445 168 L N 3.057 124.013 121.223 -0.446 0.000 2.289 168 L HA 0.478 4.818 4.340 0.000 0.000 0.285 168 L C -0.901 175.645 176.870 -0.540 0.000 1.049 168 L CA -0.100 54.443 54.840 -0.495 0.000 0.804 168 L CB 1.463 43.203 42.059 -0.531 0.000 1.195 168 L HN 0.641 nan 8.230 nan 0.000 0.428 169 E N 3.182 123.132 120.200 -0.418 0.000 2.129 169 E HA 0.235 4.586 4.350 0.000 0.000 0.268 169 E C -0.447 175.961 176.600 -0.319 0.000 0.900 169 E CA -0.140 56.112 56.400 -0.247 0.000 0.755 169 E CB 0.736 30.468 29.700 0.053 0.000 1.117 169 E HN 0.550 nan 8.360 nan 0.000 0.410 170 Y N 2.256 122.499 120.300 -0.095 0.000 2.314 170 Y HA 0.168 4.718 4.550 0.001 0.000 0.293 170 Y C 1.550 177.432 175.900 -0.030 0.000 1.129 170 Y CA 1.136 59.188 58.100 -0.081 0.000 1.201 170 Y CB -0.283 38.175 38.460 -0.003 0.000 0.999 170 Y HN 0.556 nan 8.280 nan 0.000 0.541 171 G N -1.544 107.350 108.800 0.157 0.000 2.621 171 G HA2 0.209 4.170 3.960 0.000 0.000 0.271 171 G HA3 0.209 4.170 3.960 0.000 0.000 0.271 171 G C -1.093 173.801 174.900 -0.010 0.000 1.236 171 G CA -0.557 44.623 45.100 0.134 0.000 0.958 171 G HN 0.076 nan 8.290 nan 0.000 0.512 172 Y N -1.153 119.252 120.300 0.174 0.000 2.357 172 Y HA 0.312 4.863 4.550 0.000 0.000 0.340 172 Y C 0.949 176.904 175.900 0.091 0.000 1.260 172 Y CA 0.206 58.346 58.100 0.066 0.000 1.425 172 Y CB 0.794 39.211 38.460 -0.071 0.000 1.326 172 Y HN 0.121 nan 8.280 nan 0.000 0.580 173 I N 1.844 122.515 120.570 0.169 0.000 2.330 173 I HA 0.178 4.348 4.170 0.000 0.000 0.286 173 I C -0.447 175.753 176.117 0.138 0.000 1.025 173 I CA -0.320 61.035 61.300 0.092 0.000 1.197 173 I CB 0.753 38.668 38.000 -0.142 0.000 1.358 173 I HN 0.475 nan 8.210 nan 0.000 0.467 174 S N 4.483 120.320 115.700 0.229 0.000 2.499 174 S HA 0.438 4.909 4.470 0.000 0.000 0.275 174 S C 0.342 175.073 174.600 0.217 0.000 1.257 174 S CA -0.457 57.894 58.200 0.251 0.000 1.050 174 S CB 0.787 64.179 63.200 0.319 0.000 0.937 174 S HN 0.788 nan 8.310 nan 0.000 0.490 175 T N -0.081 114.609 114.554 0.227 0.000 2.804 175 T HA 0.741 5.092 4.350 0.000 0.000 0.290 175 T C -0.478 174.420 174.700 0.331 0.000 1.099 175 T CA -0.841 61.424 62.100 0.275 0.000 1.011 175 T CB 1.764 70.775 68.868 0.238 0.000 1.291 175 T HN 0.379 nan 8.240 nan 0.000 0.523 176 S N -0.635 115.321 115.700 0.427 0.000 2.536 176 S HA 0.523 4.993 4.470 0.000 0.000 0.298 176 S C 0.869 175.724 174.600 0.425 0.000 1.083 176 S CA -1.010 57.425 58.200 0.393 0.000 0.995 176 S CB 1.060 64.505 63.200 0.409 0.000 1.058 176 S HN 0.727 nan 8.310 nan 0.000 0.488 177 L N 2.514 123.940 121.223 0.337 0.000 2.362 177 L HA 0.097 4.438 4.340 0.000 0.000 0.219 177 L C 0.375 177.472 176.870 0.379 0.000 1.134 177 L CA 1.035 56.063 54.840 0.313 0.000 0.807 177 L CB -0.230 41.884 42.059 0.091 0.000 0.927 177 L HN 0.586 nan 8.230 nan 0.000 0.447 178 M N -2.270 117.499 119.600 0.280 0.000 2.683 178 M HA 0.196 4.677 4.480 0.000 0.000 0.274 178 M C -0.492 175.700 176.300 -0.181 0.000 1.272 178 M CA -0.659 54.655 55.300 0.022 0.000 0.833 178 M CB 1.507 34.100 32.600 -0.012 0.000 1.708 178 M HN -0.308 nan 8.290 nan 0.000 0.463 179 N N 2.276 120.600 118.700 -0.626 0.000 3.103 179 N HA 0.215 4.955 4.740 0.000 0.000 0.305 179 N C -0.829 174.594 175.510 -0.145 0.000 1.232 179 N CA -0.126 52.687 53.050 -0.395 0.000 1.190 179 N CB -0.437 37.681 38.487 -0.615 0.000 1.461 179 N HN 0.527 nan 8.380 nan 0.000 0.538 180 V N -0.815 118.987 119.914 -0.187 0.000 3.237 180 V HA 0.299 4.419 4.120 0.000 0.000 0.305 180 V C 1.798 177.656 176.094 -0.393 0.000 1.096 180 V CA 0.328 62.444 62.300 -0.307 0.000 1.130 180 V CB -0.181 31.428 31.823 -0.355 0.000 1.048 180 V HN 0.393 nan 8.190 nan 0.000 0.484 181 S N 0.739 116.277 115.700 -0.269 0.000 2.399 181 S HA -0.107 4.364 4.470 0.000 0.000 0.231 181 S C 2.052 176.510 174.600 -0.236 0.000 1.022 181 S CA 2.626 60.710 58.200 -0.194 0.000 0.983 181 S CB -0.928 nan 63.200 nan 0.000 0.803 181 S HN 1.581 nan 8.310 nan 0.000 0.480 182 Q N 0.125 119.709 119.800 -0.360 0.000 2.207 182 Q HA -0.145 4.195 4.340 0.000 0.000 0.215 182 Q C 1.480 177.346 176.000 -0.224 0.000 1.006 182 Q CA 2.163 57.754 55.803 -0.354 0.000 0.903 182 Q CB -1.342 nan 28.738 nan 0.000 0.947 182 Q HN 0.786 nan 8.270 nan 0.000 0.414 183 F N -1.914 118.028 119.950 -0.013 0.000 2.558 183 F HA 0.598 5.125 4.527 0.001 0.000 0.172 183 F C 2.427 178.211 175.800 -0.027 0.000 0.933 183 F CA -0.395 57.594 58.000 -0.019 0.000 0.974 183 F CB -0.852 38.136 39.000 -0.020 0.000 2.263 183 F HN 0.439 nan 8.300 nan 0.000 0.690 184 A N -0.067 122.875 122.820 0.203 0.000 3.310 184 A HA -0.302 4.019 4.320 0.000 0.000 0.240 184 A C 1.929 179.542 177.584 0.049 0.000 0.530 184 A CA 2.109 54.192 52.037 0.077 0.000 1.129 184 A CB -2.585 16.430 19.000 0.024 0.000 1.333 184 A HN 1.168 nan 8.150 nan 0.000 0.674 185 G N -0.543 108.290 108.800 0.056 0.000 2.408 185 G HA2 0.126 4.086 3.960 0.000 0.000 0.215 185 G HA3 0.126 4.086 3.960 0.000 0.000 0.215 185 G C 0.788 175.716 174.900 0.047 0.000 1.156 185 G CA 0.546 45.671 45.100 0.041 0.000 0.793 185 G HN 0.709 nan 8.290 nan 0.000 0.535 186 R N 0.926 121.470 120.500 0.075 0.000 2.537 186 R HA 0.122 4.462 4.340 0.000 0.000 0.280 186 R C -1.705 174.601 176.300 0.011 0.000 1.058 186 R CA -1.181 54.950 56.100 0.050 0.000 1.057 186 R CB 0.942 31.280 30.300 0.064 0.000 0.973 186 R HN 0.180 nan 8.270 nan 0.000 0.438 187 P HA 0.092 nan 4.420 nan 0.000 0.249 187 P C -0.018 177.254 177.300 -0.046 0.000 1.229 187 P CA 0.746 63.837 63.100 -0.016 0.000 0.788 187 P CB 0.481 32.186 31.700 0.008 0.000 1.072 188 I N 0.893 121.415 120.570 -0.080 0.000 2.478 188 I HA 0.323 4.493 4.170 0.000 0.000 0.287 188 I C -0.362 175.623 176.117 -0.220 0.000 1.042 188 I CA -0.955 60.263 61.300 -0.138 0.000 1.067 188 I CB 2.412 40.327 38.000 -0.142 0.000 1.233 188 I HN -0.292 nan 8.210 nan 0.000 0.431 189 I N 4.857 125.297 120.570 -0.215 0.000 2.406 189 I HA 0.378 4.548 4.170 0.000 0.000 0.290 189 I C -0.021 175.895 176.117 -0.335 0.000 0.999 189 I CA -0.329 60.816 61.300 -0.259 0.000 1.124 189 I CB 1.782 39.714 38.000 -0.115 0.000 1.289 189 I HN 0.474 nan 8.210 nan 0.000 0.441 190 T N 6.546 120.798 114.554 -0.503 0.000 2.794 190 T HA 0.434 4.784 4.350 0.000 0.000 0.280 190 T C -0.013 174.235 174.700 -0.753 0.000 0.987 190 T CA -0.803 60.864 62.100 -0.720 0.000 0.993 190 T CB 1.453 69.657 68.868 -1.106 0.000 0.939 190 T HN 0.367 nan 8.240 nan 0.000 0.449 191 K N 2.645 122.609 120.400 -0.726 0.000 2.339 191 K HA 0.473 4.793 4.320 0.000 0.000 0.264 191 K C -1.188 175.000 176.600 -0.686 0.000 0.986 191 K CA -0.545 55.299 56.287 -0.739 0.000 0.866 191 K CB 1.088 33.257 32.500 -0.552 0.000 1.103 191 K HN 0.380 nan 8.250 nan 0.000 0.441 192 F N 1.983 121.660 119.950 -0.455 0.000 2.421 192 F HA 0.305 4.832 4.527 0.000 0.000 0.337 192 F C 0.537 176.112 175.800 -0.376 0.000 1.105 192 F CA -0.753 57.023 58.000 -0.374 0.000 1.049 192 F CB 1.286 40.088 39.000 -0.329 0.000 1.139 192 F HN 0.150 nan 8.300 nan 0.000 0.479 193 K N 2.976 123.229 120.400 -0.245 0.000 2.264 193 K HA 0.528 4.848 4.320 0.000 0.000 0.277 193 K C -1.182 175.233 176.600 -0.308 0.000 1.067 193 K CA -0.410 55.485 56.287 -0.653 0.000 0.900 193 K CB 1.276 33.029 32.500 -1.245 0.000 1.124 193 K HN 0.327 nan 8.250 nan 0.000 0.469 194 V N 2.911 122.839 119.914 0.024 0.000 2.409 194 V HA 0.388 4.508 4.120 0.000 0.000 0.291 194 V C 0.066 176.393 176.094 0.387 0.000 1.020 194 V CA -1.005 61.402 62.300 0.179 0.000 0.848 194 V CB 1.396 33.299 31.823 0.133 0.000 0.990 194 V HN 0.870 nan 8.190 nan 0.000 0.430 195 A N 4.773 127.798 122.820 0.342 0.000 2.322 195 A HA 0.502 4.822 4.320 0.000 0.000 0.269 195 A C 0.404 178.085 177.584 0.163 0.000 1.094 195 A CA -0.478 51.721 52.037 0.271 0.000 0.807 195 A CB 0.209 19.326 19.000 0.195 0.000 1.047 195 A HN 0.828 nan 8.150 nan 0.000 0.487 196 K N -0.009 120.449 120.400 0.097 0.000 2.586 196 K HA 0.165 4.485 4.320 0.000 0.000 0.280 196 K C 1.303 177.963 176.600 0.100 0.000 0.972 196 K CA 1.464 57.811 56.287 0.100 0.000 1.040 196 K CB -0.037 32.497 32.500 0.055 0.000 0.870 196 K HN 1.501 nan 8.250 nan 0.000 0.497 197 G N 1.596 110.463 108.800 0.112 0.000 2.205 197 G HA2 -0.296 3.664 3.960 0.000 0.000 0.261 197 G HA3 -0.296 3.664 3.960 0.000 0.000 0.261 197 G C 0.073 175.029 174.900 0.094 0.000 0.980 197 G CA 0.388 45.545 45.100 0.094 0.000 0.632 197 G HN 0.562 nan 8.290 nan 0.000 0.533 198 S N 0.746 116.511 115.700 0.108 0.000 2.572 198 S HA 0.394 4.864 4.470 0.000 0.000 0.279 198 S C 0.616 175.273 174.600 0.095 0.000 1.341 198 S CA -0.190 58.062 58.200 0.087 0.000 1.043 198 S CB 1.001 64.254 63.200 0.088 0.000 0.887 198 S HN 0.461 nan 8.310 nan 0.000 0.516 199 K N 1.793 122.225 120.400 0.053 0.000 2.436 199 K HA 0.374 4.694 4.320 0.000 0.000 0.282 199 K C -0.281 176.377 176.600 0.096 0.000 1.044 199 K CA 0.150 56.485 56.287 0.081 0.000 1.028 199 K CB 0.227 32.695 32.500 -0.053 0.000 0.919 199 K HN 0.665 nan 8.250 nan 0.000 0.474 200 A N 2.224 125.209 122.820 0.276 0.000 2.534 200 A HA 0.494 4.815 4.320 0.000 0.000 0.300 200 A C -0.693 177.095 177.584 0.339 0.000 1.054 200 A CA -0.623 51.598 52.037 0.307 0.000 0.858 200 A CB 1.239 20.390 19.000 0.253 0.000 1.333 200 A HN 0.692 nan 8.150 nan 0.000 0.391 201 G N 0.644 109.659 108.800 0.359 0.000 2.478 201 G HA2 0.519 4.479 3.960 0.000 0.000 0.317 201 G HA3 0.519 4.479 3.960 0.000 0.000 0.317 201 G C -1.017 174.081 174.900 0.330 0.000 1.259 201 G CA -0.468 44.756 45.100 0.206 0.000 0.933 201 G HN 0.910 nan 8.290 nan 0.000 0.478 202 Y N 4.730 125.247 120.300 0.361 0.000 2.613 202 Y HA 0.311 4.862 4.550 0.001 0.000 0.354 202 Y C 1.416 177.419 175.900 0.171 0.000 1.063 202 Y CA -0.982 57.273 58.100 0.258 0.000 1.384 202 Y CB 0.513 39.113 38.460 0.233 0.000 1.199 202 Y HN 0.527 nan 8.280 nan 0.000 0.517 203 I N 0.530 120.956 120.570 -0.240 0.000 3.941 203 I HA 0.082 4.252 4.170 0.000 0.000 0.321 203 I C 1.813 177.708 176.117 -0.370 0.000 1.284 203 I CA 0.330 61.504 61.300 -0.211 0.000 1.226 203 I CB -0.003 37.947 38.000 -0.083 0.000 1.045 203 I HN 0.420 nan 8.210 nan 0.000 0.420 204 D N 4.011 124.060 120.400 -0.586 0.000 2.170 204 D HA -0.201 4.440 4.640 0.000 0.000 0.193 204 D C -0.468 175.599 176.300 -0.389 0.000 1.004 204 D CA 2.225 55.932 54.000 -0.490 0.000 0.860 204 D CB -1.146 39.304 40.800 -0.583 0.000 0.931 204 D HN 0.312 nan 8.370 nan 0.000 0.448 205 P HA 0.164 nan 4.420 nan 0.000 0.245 205 P C 1.558 178.590 177.300 -0.446 0.000 1.206 205 P CA 0.350 63.198 63.100 -0.420 0.000 0.781 205 P CB -0.027 31.363 31.700 -0.517 0.000 0.994 206 I N -2.033 118.290 120.570 -0.412 0.000 3.035 206 I HA 0.047 4.217 4.170 0.000 0.000 0.271 206 I C 0.881 176.913 176.117 -0.142 0.000 1.190 206 I CA 0.599 61.756 61.300 -0.238 0.000 1.472 206 I CB 0.201 38.117 38.000 -0.139 0.000 1.116 206 I HN -0.098 nan 8.210 nan 0.000 0.443 207 S N -0.085 115.518 115.700 -0.161 0.000 2.619 207 S HA 0.595 5.066 4.470 0.000 0.000 0.280 207 S C 0.508 174.971 174.600 -0.227 0.000 1.150 207 S CA -0.376 57.745 58.200 -0.132 0.000 0.978 207 S CB 1.746 64.928 63.200 -0.030 0.000 1.041 207 S HN 0.170 nan 8.310 nan 0.000 0.485 208 A N 3.642 126.232 122.820 -0.383 0.000 2.121 208 A HA 0.152 4.472 4.320 0.000 0.000 0.218 208 A C 0.743 177.939 177.584 -0.646 0.000 1.154 208 A CA 1.089 52.796 52.037 -0.549 0.000 0.679 208 A CB -0.588 17.995 19.000 -0.696 0.000 0.795 208 A HN 0.768 nan 8.150 nan 0.000 0.458 209 F N -0.156 119.761 119.950 -0.054 0.000 2.732 209 F HA 0.459 4.986 4.527 0.000 0.000 0.303 209 F C 1.401 177.171 175.800 -0.051 0.000 1.110 209 F CA -0.541 57.428 58.000 -0.052 0.000 1.355 209 F CB -0.604 38.365 39.000 -0.052 0.000 1.081 209 F HN 0.169 nan 8.300 nan 0.000 0.565 210 A N 0.615 123.445 122.820 0.016 0.000 2.425 210 A HA 0.517 4.837 4.320 0.000 0.000 0.242 210 A C 1.135 178.710 177.584 -0.014 0.000 1.077 210 A CA 0.124 52.164 52.037 0.005 0.000 0.781 210 A CB -0.332 18.628 19.000 -0.067 0.000 1.020 210 A HN 0.337 nan 8.150 nan 0.000 0.494 211 G N -0.230 108.577 108.800 0.011 0.000 2.664 211 G HA2 0.357 4.317 3.960 0.000 0.000 0.242 211 G HA3 0.357 4.317 3.960 0.000 0.000 0.242 211 G C 0.210 175.080 174.900 -0.050 0.000 1.225 211 G CA -0.275 44.823 45.100 -0.004 0.000 0.849 211 G HN 0.931 nan 8.290 nan 0.000 0.581 212 Q N -0.080 119.679 119.800 -0.068 0.000 2.274 212 Q HA 0.176 4.516 4.340 0.000 0.000 0.280 212 Q C 0.655 176.640 176.000 -0.025 0.000 1.047 212 Q CA -0.079 55.684 55.803 -0.067 0.000 0.907 212 Q CB -0.061 28.625 28.738 -0.086 0.000 1.171 212 Q HN 0.520 nan 8.270 nan 0.000 0.381 213 L N 2.537 123.753 121.223 -0.011 0.000 3.843 213 L HA -0.266 4.074 4.340 0.000 0.000 0.411 213 L C 0.130 177.048 176.870 0.080 0.000 1.205 213 L CA 0.391 55.301 54.840 0.117 0.000 0.945 213 L CB -1.661 40.505 42.059 0.178 0.000 1.929 213 L HN 0.720 nan 8.230 nan 0.000 0.934 214 E N 1.184 121.337 120.200 -0.079 0.000 2.415 214 E HA 0.177 4.528 4.350 0.000 0.000 0.263 214 E C 0.183 176.813 176.600 0.050 0.000 0.995 214 E CA -0.003 56.408 56.400 0.018 0.000 0.915 214 E CB 0.530 30.233 29.700 0.005 0.000 0.951 214 E HN 0.115 nan 8.360 nan 0.000 0.449 215 M N 5.480 125.199 119.600 0.198 0.000 2.085 215 M HA 0.255 4.736 4.480 0.000 0.000 0.309 215 M C -1.147 175.283 176.300 0.217 0.000 0.947 215 M CA -1.000 54.459 55.300 0.266 0.000 0.918 215 M CB 1.114 33.919 32.600 0.342 0.000 1.504 215 M HN 0.505 nan 8.290 nan 0.000 0.420 216 L N 5.313 126.663 121.223 0.212 0.000 2.292 216 L HA 0.585 4.925 4.340 0.000 0.000 0.284 216 L C -1.187 175.861 176.870 0.297 0.000 1.065 216 L CA -0.026 54.943 54.840 0.214 0.000 0.806 216 L CB 0.736 42.873 42.059 0.131 0.000 1.175 216 L HN 0.614 nan 8.230 nan 0.000 0.431 217 L N 6.605 127.910 121.223 0.136 0.000 2.331 217 L HA 0.606 4.946 4.340 0.000 0.000 0.275 217 L C -2.073 174.653 176.870 -0.240 0.000 1.022 217 L CA -2.095 52.687 54.840 -0.096 0.000 0.812 217 L CB 1.671 43.621 42.059 -0.182 0.000 1.257 217 L HN 0.498 nan 8.230 nan 0.000 0.435 218 P HA 0.048 nan 4.420 nan 0.000 0.269 218 P C -0.951 176.170 177.300 -0.297 0.000 1.215 218 P CA -0.341 62.316 63.100 -0.739 0.000 0.780 218 P CB 0.414 31.576 31.700 -0.896 0.000 0.898 219 R N 0.937 121.204 120.500 -0.388 0.000 2.649 219 R HA 0.155 4.495 4.340 0.000 0.000 0.270 219 R C -0.097 176.126 176.300 -0.129 0.000 1.105 219 R CA -0.356 55.487 56.100 -0.428 0.000 1.193 219 R CB -0.514 29.273 30.300 -0.856 0.000 1.120 219 R HN 0.516 nan 8.270 nan 0.000 0.561 220 H N -1.567 117.407 119.070 -0.159 0.000 2.862 220 H HA -0.141 4.416 4.556 0.000 0.000 0.290 220 H C -1.097 174.156 175.328 -0.124 0.000 1.211 220 H CA 0.983 56.969 56.048 -0.104 0.000 1.140 220 H CB -1.195 28.537 29.762 -0.050 0.000 1.341 220 H HN 0.633 nan 8.280 nan 0.000 0.392 221 S N -0.038 115.594 115.700 -0.114 0.000 2.585 221 S HA 0.508 4.979 4.470 0.000 0.000 0.277 221 S C 0.493 175.029 174.600 -0.106 0.000 1.241 221 S CA -0.313 57.832 58.200 -0.091 0.000 1.041 221 S CB 1.815 64.959 63.200 -0.094 0.000 0.987 221 S HN 0.346 nan 8.310 nan 0.000 0.512 222 T N 2.936 117.446 114.554 -0.074 0.000 2.855 222 T HA 0.637 4.987 4.350 0.000 0.000 0.281 222 T C -1.081 173.627 174.700 0.014 0.000 1.007 222 T CA -0.438 61.588 62.100 -0.124 0.000 1.009 222 T CB 0.551 69.356 68.868 -0.104 0.000 0.983 222 T HN 0.584 nan 8.240 nan 0.000 0.455 223 Y N -0.375 119.924 120.300 -0.002 0.000 2.581 223 Y HA 0.730 5.280 4.550 0.000 0.000 0.345 223 Y C -0.773 175.191 175.900 0.105 0.000 1.036 223 Y CA -1.557 56.581 58.100 0.062 0.000 1.042 223 Y CB 1.016 39.544 38.460 0.114 0.000 1.289 223 Y HN 0.687 nan 8.280 nan 0.000 0.471 224 H N 2.056 121.246 119.070 0.199 0.000 2.476 224 H HA 0.549 5.106 4.556 0.001 0.000 0.328 224 H C -0.983 174.442 175.328 0.161 0.000 1.073 224 H CA -0.771 55.343 56.048 0.111 0.000 1.229 224 H CB 0.872 30.673 29.762 0.065 0.000 1.432 224 H HN 0.761 nan 8.280 nan 0.000 0.477 225 I N 5.413 125.857 120.570 -0.210 0.000 2.379 225 I HA -0.004 4.166 4.170 0.000 0.000 0.290 225 I C 0.226 176.319 176.117 -0.040 0.000 1.063 225 I CA 0.003 61.278 61.300 -0.041 0.000 1.351 225 I CB 1.057 39.051 38.000 -0.009 0.000 1.410 225 I HN 0.767 nan 8.210 nan 0.000 0.505 226 D N 3.957 124.402 120.400 0.075 0.000 2.301 226 D HA 0.026 4.667 4.640 0.000 0.000 0.206 226 D C 0.154 176.489 176.300 0.059 0.000 0.979 226 D CA 1.045 55.115 54.000 0.116 0.000 0.874 226 D CB 0.445 41.303 40.800 0.097 0.000 0.968 226 D HN 0.589 nan 8.370 nan 0.000 0.510 227 D N -0.792 119.625 120.400 0.029 0.000 2.886 227 D HA 0.316 4.956 4.640 0.000 0.000 0.216 227 D C -1.482 174.841 176.300 0.038 0.000 1.256 227 D CA -0.401 53.618 54.000 0.032 0.000 0.844 227 D CB 1.717 42.528 40.800 0.019 0.000 1.669 227 D HN -0.280 nan 8.370 nan 0.000 0.513 228 M N 3.330 122.983 119.600 0.088 0.000 2.213 228 M HA 0.501 4.981 4.480 0.000 0.000 0.286 228 M C -0.814 175.685 176.300 0.331 0.000 1.008 228 M CA -0.683 54.725 55.300 0.180 0.000 0.937 228 M CB 2.304 35.028 32.600 0.206 0.000 1.600 228 M HN 0.390 nan 8.290 nan 0.000 0.450 229 R N 2.777 123.415 120.500 0.230 0.000 2.774 229 R HA 0.825 5.165 4.340 0.000 0.000 0.272 229 R C -1.739 174.451 176.300 -0.183 0.000 1.000 229 R CA -1.023 55.163 56.100 0.144 0.000 0.906 229 R CB 1.522 31.870 30.300 0.079 0.000 1.227 229 R HN 0.644 nan 8.270 nan 0.000 0.468 230 L N 1.708 122.718 121.223 -0.354 0.000 2.453 230 L HA 0.283 4.623 4.340 0.000 0.000 0.261 230 L C 0.774 177.533 176.870 -0.185 0.000 1.179 230 L CA -0.775 53.831 54.840 -0.390 0.000 0.813 230 L CB 1.202 43.023 42.059 -0.397 0.000 1.110 230 L HN 0.895 nan 8.230 nan 0.000 0.466 231 S N 0.327 115.934 115.700 -0.155 0.000 2.606 231 S HA 0.151 4.621 4.470 0.000 0.000 0.257 231 S C 1.262 175.818 174.600 -0.072 0.000 1.327 231 S CA -0.089 58.057 58.200 -0.091 0.000 0.984 231 S CB 0.665 63.820 63.200 -0.074 0.000 0.941 231 S HN 0.818 nan 8.310 nan 0.000 0.576 232 S N 0.261 115.933 115.700 -0.047 0.000 2.368 232 S HA 0.084 4.554 4.470 0.000 0.000 0.224 232 S C 1.525 176.105 174.600 -0.033 0.000 1.029 232 S CA 1.473 59.653 58.200 -0.034 0.000 0.988 232 S CB -1.490 61.696 63.200 -0.024 0.000 0.838 232 S HN 1.046 nan 8.310 nan 0.000 0.462 233 D N 0.206 120.585 120.400 -0.034 0.000 2.460 233 D HA 0.457 5.097 4.640 0.000 0.000 0.229 233 D C 1.314 177.591 176.300 -0.038 0.000 1.170 233 D CA 0.480 54.462 54.000 -0.029 0.000 0.827 233 D CB -1.316 nan 40.800 nan 0.000 0.973 233 D HN 1.114 nan 8.370 nan 0.000 0.496 234 G N -0.865 107.902 108.800 -0.055 0.000 2.291 234 G HA2 -0.219 3.741 3.960 0.000 0.000 0.287 234 G HA3 -0.219 3.741 3.960 0.000 0.000 0.287 234 G C 1.472 176.329 174.900 -0.071 0.000 0.998 234 G CA 1.593 46.649 45.100 -0.074 0.000 0.728 234 G HN 1.290 nan 8.290 nan 0.000 0.519 235 K N -1.188 119.178 120.400 -0.057 0.000 2.418 235 K HA 0.398 4.718 4.320 0.000 0.000 0.195 235 K C 1.025 177.593 176.600 -0.054 0.000 1.035 235 K CA 1.642 57.904 56.287 -0.043 0.000 1.003 235 K CB 0.104 nan 32.500 nan 0.000 0.793 235 K HN 0.686 nan 8.250 nan 0.000 0.494 236 Q N -0.774 118.976 119.800 -0.085 0.000 2.331 236 Q HA 0.531 4.872 4.340 0.000 0.000 0.272 236 Q C -1.185 174.719 176.000 -0.160 0.000 1.062 236 Q CA -0.688 55.058 55.803 -0.095 0.000 0.806 236 Q CB 2.545 31.242 28.738 -0.069 0.000 1.312 236 Q HN 0.325 nan 8.270 nan 0.000 0.431 237 I N 3.103 123.580 120.570 -0.155 0.000 2.352 237 I HA 0.197 4.367 4.170 0.000 0.000 0.290 237 I C -0.424 175.620 176.117 -0.122 0.000 1.036 237 I CA -0.608 60.580 61.300 -0.187 0.000 1.336 237 I CB 0.594 38.550 38.000 -0.073 0.000 1.407 237 I HN 0.381 nan 8.210 nan 0.000 0.497 238 I N 7.954 128.457 120.570 -0.110 0.000 2.304 238 I HA 0.371 4.541 4.170 0.000 0.000 0.291 238 I C 0.170 176.240 176.117 -0.078 0.000 1.018 238 I CA -0.545 60.699 61.300 -0.092 0.000 1.260 238 I CB 0.697 38.656 38.000 -0.069 0.000 1.390 238 I HN 0.367 nan 8.210 nan 0.000 0.475 239 I N 5.739 126.217 120.570 -0.152 0.000 2.378 239 I HA 0.311 4.481 4.170 0.000 0.000 0.291 239 I C 0.070 176.041 176.117 -0.243 0.000 0.992 239 I CA -0.324 60.879 61.300 -0.162 0.000 1.154 239 I CB 1.758 39.638 38.000 -0.199 0.000 1.315 239 I HN 0.459 nan 8.210 nan 0.000 0.448 240 T N 5.461 119.914 114.554 -0.168 0.000 2.771 240 T HA 0.731 5.081 4.350 0.000 0.000 0.281 240 T C -0.250 174.359 174.700 -0.150 0.000 0.982 240 T CA -0.555 61.426 62.100 -0.199 0.000 0.978 240 T CB 1.631 70.424 68.868 -0.125 0.000 0.930 240 T HN 0.715 nan 8.240 nan 0.000 0.447 241 A N 2.474 125.182 122.820 -0.186 0.000 2.475 241 A HA 0.771 5.091 4.320 0.000 0.000 0.301 241 A C -0.191 177.409 177.584 0.028 0.000 1.059 241 A CA -0.853 51.179 52.037 -0.008 0.000 0.710 241 A CB 1.453 20.483 19.000 0.051 0.000 1.288 241 A HN 0.623 nan 8.150 nan 0.000 0.408 242 T N 2.463 117.087 114.554 0.118 0.000 2.744 242 T HA 0.421 4.771 4.350 0.000 0.000 0.291 242 T C 0.066 174.863 174.700 0.161 0.000 0.957 242 T CA -0.087 62.049 62.100 0.060 0.000 1.002 242 T CB 0.475 69.382 68.868 0.064 0.000 0.919 242 T HN 0.616 nan 8.240 nan 0.000 0.468 243 M N 4.170 123.831 119.600 0.102 0.000 2.217 243 M HA 0.328 4.809 4.480 0.000 0.000 0.352 243 M C 0.571 176.921 176.300 0.084 0.000 1.376 243 M CA 0.090 55.445 55.300 0.093 0.000 1.107 243 M CB 0.217 32.804 32.600 -0.021 0.000 1.723 243 M HN 0.650 nan 8.290 nan 0.000 0.461 244 M N 2.564 122.218 119.600 0.088 0.000 2.514 244 M HA 0.409 4.890 4.480 0.000 0.000 0.258 244 M C 0.856 177.172 176.300 0.027 0.000 1.159 244 M CA 0.560 55.895 55.300 0.058 0.000 1.116 244 M CB 0.385 33.019 32.600 0.056 0.000 1.333 244 M HN 0.913 nan 8.290 nan 0.000 0.487 245 G N -0.075 108.729 108.800 0.006 0.000 2.373 245 G HA2 -0.097 3.863 3.960 0.000 0.000 0.634 245 G HA3 -0.097 3.863 3.960 0.000 0.000 0.634 245 G C -0.927 173.948 174.900 -0.041 0.000 1.267 245 G CA -0.491 44.594 45.100 -0.026 0.000 1.008 245 G HN 0.110 nan 8.290 nan 0.000 0.497 246 T N -1.099 113.421 114.554 -0.055 0.000 2.918 246 T HA 0.707 5.057 4.350 0.000 0.000 0.286 246 T C 1.349 176.043 174.700 -0.010 0.000 1.026 246 T CA 0.780 62.849 62.100 -0.052 0.000 1.031 246 T CB 1.422 70.220 68.868 -0.117 0.000 1.046 246 T HN 2.010 nan 8.240 nan 0.000 0.479 247 A N 3.757 126.598 122.820 0.035 0.000 2.218 247 A HA 0.325 4.646 4.320 0.000 0.000 0.209 247 A C 0.677 178.248 177.584 -0.023 0.000 1.168 247 A CA 0.156 52.209 52.037 0.028 0.000 0.804 247 A CB -0.165 18.890 19.000 0.091 0.000 0.834 247 A HN 0.675 nan 8.150 nan 0.000 0.482 248 I N 1.917 122.471 120.570 -0.026 0.000 2.307 248 I HA 0.223 4.393 4.170 0.000 0.000 0.287 248 I C -0.814 175.301 176.117 -0.004 0.000 1.054 248 I CA -0.090 61.191 61.300 -0.032 0.000 1.218 248 I CB -0.114 37.870 38.000 -0.027 0.000 1.398 248 I HN 0.162 nan 8.210 nan 0.000 0.475 249 N N 7.567 126.266 118.700 -0.000 0.000 2.765 249 N HA 0.269 5.009 4.740 0.000 0.000 0.277 249 N C -2.324 173.198 175.510 0.019 0.000 1.750 249 N CA -0.750 52.309 53.050 0.015 0.000 0.827 249 N CB 1.357 39.848 38.487 0.008 0.000 1.200 249 N HN 0.378 nan 8.380 nan 0.000 0.494 250 P HA 0.369 nan 4.420 nan 0.000 0.271 250 P C 0.020 177.336 177.300 0.026 0.000 1.216 250 P CA 0.238 63.353 63.100 0.026 0.000 0.776 250 P CB 0.865 32.587 31.700 0.037 0.000 0.881 251 K N 0.000 120.411 120.400 0.018 0.000 2.780 251 K HA 0.000 4.320 4.320 0.000 0.000 0.191 251 K CA 0.000 56.297 56.287 0.016 0.000 0.838 251 K CB 0.000 nan 32.500 nan 0.000 1.064 251 K HN 0.000 nan 8.250 nan 0.000 0.543