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 2xwu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSGIALSRLA QERKAWRKDH PFGFVAVPTK NPDGTMNLMN WECAIPGKKG DATA SEQUENCE TPWEGGLFKL RMLFKDDYPS SPPKCKFEPP LFHPNVYPSG TVCLSILEED DATA SEQUENCE KDWRPAITIK QILLGIQELL NEPNIQDPAQ AEAYTIYCQN RVEYEKRVRA DATA SEQUENCE QAKKFAPS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 S N -0.088 115.634 115.700 0.036 0.000 2.402 2 S HA 0.103 4.571 4.470 -0.003 0.000 0.229 2 S C 1.584 176.209 174.600 0.042 0.000 1.021 2 S CA 2.009 60.234 58.200 0.042 0.000 0.974 2 S CB -0.985 62.234 63.200 0.031 0.000 0.800 2 S HN 0.778 nan 8.310 nan 0.000 0.484 3 G N 1.462 110.282 108.800 0.033 0.000 2.408 3 G HA2 -0.036 3.923 3.960 -0.003 0.000 0.217 3 G HA3 -0.036 3.923 3.960 -0.003 0.000 0.217 3 G C 1.654 176.576 174.900 0.037 0.000 1.150 3 G CA 1.023 46.141 45.100 0.030 0.000 0.776 3 G HN 0.675 nan 8.290 nan 0.000 0.542 4 I N 1.148 121.742 120.570 0.039 0.000 2.208 4 I HA 0.255 4.424 4.170 -0.003 0.000 0.245 4 I C 3.079 179.237 176.117 0.068 0.000 1.097 4 I CA 2.413 63.738 61.300 0.041 0.000 1.363 4 I CB -1.380 36.639 38.000 0.031 0.000 1.051 4 I HN 0.426 nan 8.210 nan 0.000 0.413 5 A N -0.165 122.713 122.820 0.096 0.000 1.855 5 A HA -0.023 4.295 4.320 -0.003 0.000 0.215 5 A C 2.380 180.040 177.584 0.127 0.000 1.191 5 A CA 1.539 53.685 52.037 0.182 0.000 0.613 5 A CB -0.776 18.340 19.000 0.194 0.000 0.829 5 A HN 0.666 nan 8.150 nan 0.000 0.442 6 L N -0.224 121.037 121.223 0.063 0.000 2.079 6 L HA -0.203 4.136 4.340 -0.003 0.000 0.210 6 L C 2.833 179.726 176.870 0.038 0.000 1.081 6 L CA 1.553 56.411 54.840 0.029 0.000 0.752 6 L CB -0.370 41.703 42.059 0.023 0.000 0.896 6 L HN 0.342 nan 8.230 nan 0.000 0.433 7 S N -0.711 115.018 115.700 0.049 0.000 2.383 7 S HA -0.173 4.295 4.470 -0.003 0.000 0.227 7 S C 2.014 176.652 174.600 0.064 0.000 1.026 7 S CA 1.096 59.324 58.200 0.047 0.000 0.981 7 S CB -0.163 63.060 63.200 0.039 0.000 0.818 7 S HN 0.288 nan 8.310 nan 0.000 0.472 8 R N 1.610 122.164 120.500 0.092 0.000 2.115 8 R HA 0.159 4.498 4.340 -0.003 0.000 0.226 8 R C 1.801 178.184 176.300 0.138 0.000 1.100 8 R CA 1.179 57.356 56.100 0.129 0.000 0.980 8 R CB -0.776 29.622 30.300 0.163 0.000 0.875 8 R HN 0.380 nan 8.270 nan 0.000 0.445 9 L N -0.194 121.071 121.223 0.070 0.000 2.291 9 L HA 0.074 4.412 4.340 -0.003 0.000 0.214 9 L C 2.257 179.182 176.870 0.092 0.000 1.120 9 L CA 0.955 55.766 54.840 -0.049 0.000 0.799 9 L CB -0.390 41.544 42.059 -0.208 0.000 0.925 9 L HN 0.302 nan 8.230 nan 0.000 0.446 10 A N -0.595 122.273 122.820 0.080 0.000 1.968 10 A HA -0.173 4.145 4.320 -0.003 0.000 0.217 10 A C 2.207 179.855 177.584 0.106 0.000 1.169 10 A CA 1.028 53.116 52.037 0.086 0.000 0.638 10 A CB -0.199 18.832 19.000 0.053 0.000 0.812 10 A HN 0.434 nan 8.150 nan 0.000 0.446 11 Q N -0.524 119.334 119.800 0.097 0.000 2.049 11 Q HA -0.131 4.207 4.340 -0.003 0.000 0.198 11 Q C 1.855 177.932 176.000 0.128 0.000 0.971 11 Q CA 1.196 57.059 55.803 0.098 0.000 0.833 11 Q CB -0.166 28.620 28.738 0.080 0.000 0.896 11 Q HN 0.565 nan 8.270 nan 0.000 0.434 12 E N 0.883 121.159 120.200 0.126 0.000 2.085 12 E HA -0.214 4.135 4.350 -0.003 0.000 0.194 12 E C 1.883 178.630 176.600 0.245 0.000 0.994 12 E CA 0.949 57.425 56.400 0.125 0.000 0.801 12 E CB -0.238 29.448 29.700 -0.024 0.000 0.743 12 E HN 0.280 nan 8.360 nan 0.000 0.453 13 R N 1.137 121.843 120.500 0.343 0.000 2.073 13 R HA -0.173 4.165 4.340 -0.003 0.000 0.234 13 R C 2.565 179.060 176.300 0.325 0.000 1.134 13 R CA 2.308 58.689 56.100 0.468 0.000 0.952 13 R CB -0.167 30.319 30.300 0.310 0.000 0.850 13 R HN 0.113 nan 8.270 nan 0.000 0.433 14 K N 0.250 120.778 120.400 0.213 0.000 2.097 14 K HA -0.023 4.295 4.320 -0.003 0.000 0.206 14 K C 2.028 178.730 176.600 0.172 0.000 1.049 14 K CA 1.577 57.961 56.287 0.161 0.000 0.933 14 K CB -0.936 31.629 32.500 0.109 0.000 0.717 14 K HN 0.516 nan 8.250 nan 0.000 0.442 15 A N -0.454 122.479 122.820 0.188 0.000 1.968 15 A HA -0.037 4.281 4.320 -0.003 0.000 0.217 15 A C 2.160 179.878 177.584 0.222 0.000 1.169 15 A CA 1.308 53.445 52.037 0.166 0.000 0.638 15 A CB -0.615 18.471 19.000 0.144 0.000 0.812 15 A HN 0.802 nan 8.150 nan 0.000 0.446 16 W N 1.101 122.474 121.300 0.123 0.000 2.402 16 W HA -0.104 4.554 4.660 -0.004 0.000 0.286 16 W C 1.941 178.584 176.519 0.207 0.000 1.221 16 W CA 1.333 58.768 57.345 0.150 0.000 1.257 16 W CB -0.216 29.337 29.460 0.155 0.000 1.120 16 W HN 0.319 nan 8.180 nan 0.000 0.551 17 R N 0.447 121.119 120.500 0.287 0.000 2.092 17 R HA -0.163 4.176 4.340 -0.003 0.000 0.231 17 R C 2.333 178.707 176.300 0.124 0.000 1.119 17 R CA 1.809 58.027 56.100 0.196 0.000 0.970 17 R CB -0.444 29.969 30.300 0.187 0.000 0.864 17 R HN 0.103 nan 8.270 nan 0.000 0.440 18 K N 0.378 120.827 120.400 0.082 0.000 2.314 18 K HA -0.065 4.254 4.320 -0.003 0.000 0.198 18 K C -0.517 176.058 176.600 -0.042 0.000 1.045 18 K CA 0.854 57.156 56.287 0.025 0.000 0.988 18 K CB 0.521 33.041 32.500 0.034 0.000 0.783 18 K HN -0.080 nan 8.250 nan 0.000 0.484 19 D N 1.077 121.437 120.400 -0.066 0.000 2.365 19 D HA 0.119 4.757 4.640 -0.003 0.000 0.235 19 D C -1.748 174.387 176.300 -0.276 0.000 1.368 19 D CA -0.517 53.388 54.000 -0.159 0.000 1.001 19 D CB 0.509 41.260 40.800 -0.082 0.000 1.364 19 D HN 0.389 nan 8.370 nan 0.000 0.577 20 H N 1.002 119.771 119.070 -0.502 0.000 3.085 20 H HA 0.501 5.055 4.556 -0.003 0.000 0.356 20 H C -3.012 172.014 175.328 -0.502 0.000 1.178 20 H CA -1.671 53.876 56.048 -0.834 0.000 1.214 20 H CB 0.550 29.176 29.762 -1.894 0.000 1.881 20 H HN 0.072 nan 8.280 nan 0.000 0.538 21 P HA -0.003 nan 4.420 nan 0.000 0.262 21 P C -0.163 177.220 177.300 0.139 0.000 1.182 21 P CA -0.068 62.900 63.100 -0.220 0.000 0.761 21 P CB 0.013 31.333 31.700 -0.633 0.000 0.795 22 F N 2.946 122.926 119.950 0.050 0.000 2.623 22 F HA 0.224 4.749 4.527 -0.003 0.000 0.386 22 F C 1.586 177.584 175.800 0.329 0.000 1.068 22 F CA 1.995 60.076 58.000 0.135 0.000 1.265 22 F CB -0.132 38.911 39.000 0.071 0.000 1.026 22 F HN 0.683 nan 8.300 nan 0.000 0.568 23 G N 4.156 112.602 108.800 -0.589 0.000 2.284 23 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.230 23 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.230 23 G C 0.165 175.056 174.900 -0.014 0.000 1.021 23 G CA -0.017 44.847 45.100 -0.393 0.000 0.619 23 G HN 0.608 nan 8.290 nan 0.000 0.510 24 F N 0.680 120.676 119.950 0.077 0.000 2.406 24 F HA 0.647 5.173 4.527 -0.002 0.000 0.327 24 F C 0.772 176.752 175.800 0.300 0.000 1.153 24 F CA -0.656 57.493 58.000 0.248 0.000 1.218 24 F CB 1.589 40.861 39.000 0.453 0.000 1.215 24 F HN 0.070 nan 8.300 nan 0.000 0.570 25 V N 0.930 121.147 119.914 0.505 0.000 2.668 25 V HA 0.774 4.892 4.120 -0.003 0.000 0.304 25 V C -0.907 175.329 176.094 0.236 0.000 1.071 25 V CA -1.036 61.482 62.300 0.364 0.000 0.894 25 V CB 1.526 33.447 31.823 0.163 0.000 1.008 25 V HN 0.935 nan 8.190 nan 0.000 0.425 26 A N 4.160 127.049 122.820 0.116 0.000 2.414 26 A HA 0.924 5.243 4.320 -0.003 0.000 0.286 26 A C -1.335 176.258 177.584 0.014 0.000 1.073 26 A CA -0.526 51.384 52.037 -0.212 0.000 0.727 26 A CB 1.794 20.035 19.000 -1.265 0.000 1.215 26 A HN 0.834 nan 8.150 nan 0.000 0.430 27 V N 3.854 123.790 119.914 0.038 0.000 2.733 27 V HA 0.441 4.559 4.120 -0.003 0.000 0.306 27 V C -2.657 173.127 176.094 -0.516 0.000 1.084 27 V CA -1.614 60.538 62.300 -0.246 0.000 0.905 27 V CB 2.409 34.159 31.823 -0.123 0.000 1.010 27 V HN 0.750 nan 8.190 nan 0.000 0.424 28 P HA 0.296 nan 4.420 nan 0.000 0.272 28 P C -0.140 176.886 177.300 -0.456 0.000 1.230 28 P CA 0.017 62.476 63.100 -1.068 0.000 0.788 28 P CB 0.504 31.536 31.700 -1.114 0.000 0.949 29 T N -2.323 112.054 114.554 -0.294 0.000 2.912 29 T HA 0.739 5.087 4.350 -0.003 0.000 0.280 29 T C -0.080 174.537 174.700 -0.139 0.000 0.989 29 T CA -0.806 61.198 62.100 -0.159 0.000 0.995 29 T CB 0.388 69.204 68.868 -0.086 0.000 1.077 29 T HN 0.370 nan 8.240 nan 0.000 0.531 30 K N 1.545 121.888 120.400 -0.095 0.000 2.159 30 K HA 0.472 4.791 4.320 -0.003 0.000 0.266 30 K C 0.165 176.733 176.600 -0.053 0.000 0.975 30 K CA -0.951 55.290 56.287 -0.076 0.000 0.865 30 K CB 0.155 32.617 32.500 -0.064 0.000 1.087 30 K HN 0.733 nan 8.250 nan 0.000 0.446 31 N N 2.669 121.341 118.700 -0.046 0.000 2.288 31 N HA 0.152 4.890 4.740 -0.003 0.000 0.237 31 N C -1.419 174.076 175.510 -0.026 0.000 1.311 31 N CA -1.476 51.556 53.050 -0.032 0.000 0.909 31 N CB 1.019 39.489 38.487 -0.027 0.000 1.167 31 N HN 0.485 nan 8.380 nan 0.000 0.476 32 P HA -0.078 nan 4.420 nan 0.000 0.218 32 P C 0.662 177.953 177.300 -0.016 0.000 1.149 32 P CA 1.554 64.645 63.100 -0.016 0.000 0.817 32 P CB -0.246 31.447 31.700 -0.012 0.000 0.785 33 D N -0.505 119.885 120.400 -0.017 0.000 2.311 33 D HA -0.011 4.627 4.640 -0.003 0.000 0.212 33 D C 1.771 178.060 176.300 -0.019 0.000 0.972 33 D CA 1.611 55.602 54.000 -0.016 0.000 0.887 33 D CB -1.077 39.713 40.800 -0.016 0.000 0.915 33 D HN 0.327 nan 8.370 nan 0.000 0.497 34 G N -2.360 106.426 108.800 -0.023 0.000 2.217 34 G HA2 0.184 4.142 3.960 -0.003 0.000 0.246 34 G HA3 0.184 4.142 3.960 -0.003 0.000 0.246 34 G C 0.899 175.779 174.900 -0.033 0.000 0.990 34 G CA 1.019 46.103 45.100 -0.027 0.000 0.627 34 G HN 1.531 nan 8.290 nan 0.000 0.522 35 T N 0.322 114.857 114.554 -0.032 0.000 2.856 35 T HA 0.604 4.953 4.350 -0.003 0.000 0.306 35 T C 0.636 175.304 174.700 -0.053 0.000 1.062 35 T CA 0.887 62.965 62.100 -0.037 0.000 1.083 35 T CB 0.393 69.243 68.868 -0.029 0.000 0.984 35 T HN 0.808 nan 8.240 nan 0.000 0.542 36 M N 2.682 122.243 119.600 -0.065 0.000 2.200 36 M HA 0.242 4.721 4.480 -0.003 0.000 0.355 36 M C -0.311 175.929 176.300 -0.099 0.000 1.283 36 M CA -0.496 54.744 55.300 -0.099 0.000 1.124 36 M CB 0.341 32.872 32.600 -0.115 0.000 1.625 36 M HN 0.670 nan 8.290 nan 0.000 0.463 37 N N 5.142 123.768 118.700 -0.123 0.000 2.469 37 N HA 0.271 5.009 4.740 -0.003 0.000 0.253 37 N C -0.086 175.347 175.510 -0.128 0.000 0.970 37 N CA -0.242 52.752 53.050 -0.092 0.000 0.940 37 N CB 0.712 39.164 38.487 -0.059 0.000 1.128 37 N HN 0.864 nan 8.380 nan 0.000 0.503 38 L N 2.262 123.449 121.223 -0.060 0.000 2.558 38 L HA 0.125 4.463 4.340 -0.003 0.000 0.225 38 L C 1.540 178.532 176.870 0.204 0.000 1.128 38 L CA 0.412 55.271 54.840 0.031 0.000 0.868 38 L CB -0.076 41.998 42.059 0.025 0.000 1.006 38 L HN 0.526 nan 8.230 nan 0.000 0.454 39 M N -0.701 118.991 119.600 0.153 0.000 2.556 39 M HA 0.076 4.554 4.480 -0.003 0.000 0.245 39 M C 0.120 176.636 176.300 0.360 0.000 1.128 39 M CA 0.529 55.980 55.300 0.251 0.000 1.069 39 M CB -0.760 31.919 32.600 0.132 0.000 1.469 39 M HN 0.152 nan 8.290 nan 0.000 0.494 40 N N 0.099 118.981 118.700 0.304 0.000 2.549 40 N HA 0.240 4.978 4.740 -0.003 0.000 0.281 40 N C -2.257 173.402 175.510 0.247 0.000 1.084 40 N CA -0.233 52.961 53.050 0.239 0.000 0.862 40 N CB 1.037 39.573 38.487 0.082 0.000 1.333 40 N HN -0.083 nan 8.380 nan 0.000 0.523 41 W N 1.458 122.753 121.300 -0.008 0.000 2.551 41 W HA 0.457 5.115 4.660 -0.003 0.000 0.330 41 W C 0.011 176.476 176.519 -0.089 0.000 1.063 41 W CA -0.603 56.710 57.345 -0.055 0.000 1.222 41 W CB 1.177 30.603 29.460 -0.057 0.000 1.349 41 W HN 0.325 nan 8.180 nan 0.000 0.536 42 E N 2.311 122.578 120.200 0.111 0.000 2.055 42 E HA 0.399 4.747 4.350 -0.003 0.000 0.274 42 E C -0.785 175.842 176.600 0.046 0.000 0.949 42 E CA -0.340 56.088 56.400 0.045 0.000 0.775 42 E CB 0.486 30.190 29.700 0.008 0.000 1.097 42 E HN 0.286 nan 8.360 nan 0.000 0.404 43 C N 2.055 121.368 119.300 0.023 0.000 2.595 43 C HA 0.941 5.399 4.460 -0.003 0.000 0.338 43 C C 0.057 175.062 174.990 0.025 0.000 1.219 43 C CA -0.841 58.184 59.018 0.012 0.000 1.811 43 C CB 1.045 28.757 27.740 -0.047 0.000 2.313 43 C HN 0.754 nan 8.230 nan 0.000 0.499 44 A N 1.146 123.996 122.820 0.049 0.000 2.437 44 A HA 0.803 5.121 4.320 -0.003 0.000 0.293 44 A C -1.125 176.446 177.584 -0.021 0.000 1.038 44 A CA -0.269 51.788 52.037 0.033 0.000 0.708 44 A CB 0.543 19.552 19.000 0.014 0.000 1.251 44 A HN 0.796 nan 8.150 nan 0.000 0.409 45 I N 4.388 124.937 120.570 -0.035 0.000 2.354 45 I HA 0.409 4.578 4.170 -0.003 0.000 0.292 45 I C -2.174 173.820 176.117 -0.206 0.000 0.989 45 I CA -2.200 58.949 61.300 -0.253 0.000 1.188 45 I CB 2.506 40.491 38.000 -0.025 0.000 1.342 45 I HN 0.451 nan 8.210 nan 0.000 0.457 46 P HA 0.185 nan 4.420 nan 0.000 0.284 46 P C -0.160 177.156 177.300 0.027 0.000 1.258 46 P CA -0.253 62.726 63.100 -0.202 0.000 0.824 46 P CB 1.232 32.786 31.700 -0.242 0.000 1.038 47 G N 2.383 111.330 108.800 0.245 0.000 2.442 47 G HA2 0.090 4.048 3.960 -0.003 0.000 0.249 47 G HA3 0.090 4.048 3.960 -0.003 0.000 0.249 47 G C -0.034 175.012 174.900 0.244 0.000 1.263 47 G CA -0.476 44.865 45.100 0.403 0.000 0.846 47 G HN 0.396 nan 8.290 nan 0.000 0.555 48 K N 1.161 121.684 120.400 0.206 0.000 2.484 48 K HA 0.288 4.606 4.320 -0.003 0.000 0.280 48 K C 1.024 177.743 176.600 0.198 0.000 1.013 48 K CA 0.238 56.635 56.287 0.184 0.000 1.029 48 K CB 0.275 32.863 32.500 0.148 0.000 0.902 48 K HN 0.632 nan 8.250 nan 0.000 0.481 49 K N 1.270 121.774 120.400 0.174 0.000 2.436 49 K HA 0.189 4.507 4.320 -0.003 0.000 0.275 49 K C 1.043 177.727 176.600 0.140 0.000 0.999 49 K CA 0.309 56.688 56.287 0.153 0.000 0.980 49 K CB -0.020 32.562 32.500 0.138 0.000 0.919 49 K HN 0.858 nan 8.250 nan 0.000 0.484 50 G N 0.313 109.190 108.800 0.130 0.000 2.176 50 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.253 50 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.253 50 G C 0.483 175.465 174.900 0.137 0.000 0.979 50 G CA 1.411 46.581 45.100 0.116 0.000 0.641 50 G HN 1.980 nan 8.290 nan 0.000 0.530 51 T N -3.537 111.124 114.554 0.180 0.000 2.910 51 T HA 0.732 5.081 4.350 -0.003 0.000 0.287 51 T C -1.795 173.039 174.700 0.223 0.000 1.050 51 T CA -1.026 61.212 62.100 0.230 0.000 1.011 51 T CB 2.699 71.760 68.868 0.322 0.000 1.195 51 T HN -0.144 nan 8.240 nan 0.000 0.540 52 P HA 0.098 nan 4.420 nan 0.000 0.225 52 P C 0.279 177.574 177.300 -0.008 0.000 1.148 52 P CA 0.576 63.695 63.100 0.030 0.000 0.779 52 P CB -0.076 31.572 31.700 -0.086 0.000 0.780 53 W N 0.252 121.623 121.300 0.119 0.000 2.770 53 W HA 0.105 4.764 4.660 -0.002 0.000 0.256 53 W C 0.929 177.585 176.519 0.229 0.000 1.291 53 W CA -0.060 57.398 57.345 0.189 0.000 1.396 53 W CB -0.720 28.821 29.460 0.136 0.000 1.114 53 W HN -0.028 nan 8.180 nan 0.000 0.637 54 E N 0.343 120.750 120.200 0.344 0.000 2.534 54 E HA 0.147 4.495 4.350 -0.003 0.000 0.264 54 E C 1.524 178.233 176.600 0.181 0.000 0.981 54 E CA 1.478 58.020 56.400 0.237 0.000 0.948 54 E CB 0.255 30.058 29.700 0.172 0.000 0.934 54 E HN 0.275 nan 8.360 nan 0.000 0.459 55 G N 2.482 111.361 108.800 0.131 0.000 2.299 55 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.237 55 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.237 55 G C 0.448 175.351 174.900 0.006 0.000 1.027 55 G CA 0.047 45.189 45.100 0.070 0.000 0.619 55 G HN 0.939 nan 8.290 nan 0.000 0.513 56 G N -0.361 108.439 108.800 -0.000 0.000 2.420 56 G HA2 0.653 4.612 3.960 -0.003 0.000 0.284 56 G HA3 0.653 4.612 3.960 -0.003 0.000 0.284 56 G C -0.760 173.702 174.900 -0.730 0.000 1.177 56 G CA -0.167 44.729 45.100 -0.340 0.000 0.841 56 G HN 1.018 nan 8.290 nan 0.000 0.527 57 L N 1.903 122.663 121.223 -0.772 0.000 2.345 57 L HA 0.597 4.935 4.340 -0.003 0.000 0.274 57 L C -1.364 175.114 176.870 -0.652 0.000 0.999 57 L CA -0.997 53.501 54.840 -0.571 0.000 0.849 57 L CB 0.679 42.598 42.059 -0.234 0.000 1.220 57 L HN 0.344 nan 8.230 nan 0.000 0.422 58 F N 4.476 124.401 119.950 -0.043 0.000 2.334 58 F HA 0.479 5.004 4.527 -0.003 0.000 0.367 58 F C 0.625 176.451 175.800 0.043 0.000 1.115 58 F CA -0.853 57.084 58.000 -0.106 0.000 1.116 58 F CB 0.508 39.403 39.000 -0.175 0.000 1.230 58 F HN 0.219 nan 8.300 nan 0.000 0.484 59 K N 4.536 125.034 120.400 0.164 0.000 2.326 59 K HA 0.571 4.889 4.320 -0.003 0.000 0.275 59 K C -0.544 176.165 176.600 0.182 0.000 1.018 59 K CA -0.405 55.966 56.287 0.141 0.000 0.962 59 K CB 1.370 33.937 32.500 0.111 0.000 0.953 59 K HN 0.690 nan 8.250 nan 0.000 0.475 60 L N -1.269 119.976 121.223 0.037 0.000 2.518 60 L HA 0.582 4.920 4.340 -0.003 0.000 0.257 60 L C -0.784 176.015 176.870 -0.117 0.000 0.980 60 L CA -0.941 53.824 54.840 -0.125 0.000 0.837 60 L CB 1.818 43.579 42.059 -0.496 0.000 1.410 60 L HN 0.545 nan 8.230 nan 0.000 0.410 61 R N 2.236 122.654 120.500 -0.137 0.000 2.460 61 R HA 0.766 5.104 4.340 -0.003 0.000 0.303 61 R C -1.371 174.824 176.300 -0.174 0.000 0.968 61 R CA -0.726 55.314 56.100 -0.100 0.000 0.889 61 R CB 1.547 31.811 30.300 -0.060 0.000 1.123 61 R HN 0.956 nan 8.270 nan 0.000 0.455 62 M N 5.743 125.251 119.600 -0.153 0.000 2.114 62 M HA 0.363 4.841 4.480 -0.003 0.000 0.332 62 M C -1.575 174.517 176.300 -0.347 0.000 1.014 62 M CA -0.677 54.427 55.300 -0.326 0.000 0.956 62 M CB 1.270 33.653 32.600 -0.362 0.000 1.551 62 M HN 0.474 nan 8.290 nan 0.000 0.427 63 L N 4.935 125.867 121.223 -0.485 0.000 2.322 63 L HA 0.590 4.928 4.340 -0.003 0.000 0.281 63 L C -1.287 175.237 176.870 -0.577 0.000 1.014 63 L CA -0.485 54.144 54.840 -0.352 0.000 0.815 63 L CB 1.501 43.440 42.059 -0.200 0.000 1.247 63 L HN 0.544 nan 8.230 nan 0.000 0.421 64 F N 1.503 121.367 119.950 -0.143 0.000 2.450 64 F HA 0.657 5.182 4.527 -0.003 0.000 0.332 64 F C 0.686 176.434 175.800 -0.087 0.000 1.093 64 F CA -0.571 57.327 58.000 -0.170 0.000 1.003 64 F CB 1.288 40.120 39.000 -0.279 0.000 1.151 64 F HN 0.405 nan 8.300 nan 0.000 0.474 65 K N 0.574 121.037 120.400 0.106 0.000 2.090 65 K HA 0.297 4.615 4.320 -0.003 0.000 0.249 65 K C 0.388 177.058 176.600 0.117 0.000 0.995 65 K CA -0.565 55.761 56.287 0.065 0.000 0.914 65 K CB 0.153 32.654 32.500 0.003 0.000 1.057 65 K HN 0.668 nan 8.250 nan 0.000 0.462 66 D N 0.887 121.333 120.400 0.076 0.000 2.378 66 D HA -0.107 4.532 4.640 -0.003 0.000 0.222 66 D C 0.287 176.639 176.300 0.087 0.000 0.980 66 D CA 1.309 55.356 54.000 0.080 0.000 0.907 66 D CB 0.262 41.091 40.800 0.048 0.000 0.899 66 D HN 0.737 nan 8.370 nan 0.000 0.527 67 D N -1.075 119.376 120.400 0.084 0.000 2.340 67 D HA -0.103 4.535 4.640 -0.003 0.000 0.217 67 D C 0.508 176.860 176.300 0.087 0.000 1.081 67 D CA -0.579 53.459 54.000 0.065 0.000 0.842 67 D CB -0.950 39.868 40.800 0.030 0.000 0.934 67 D HN 0.159 nan 8.370 nan 0.000 0.511 68 Y N 2.811 123.133 120.300 0.036 0.000 2.497 68 Y HA 0.181 4.731 4.550 -0.001 0.000 0.334 68 Y C -1.603 174.343 175.900 0.076 0.000 1.199 68 Y CA -1.618 56.522 58.100 0.067 0.000 1.425 68 Y CB 1.061 39.579 38.460 0.097 0.000 1.291 68 Y HN -0.142 nan 8.280 nan 0.000 0.562 69 P HA 0.093 nan 4.420 nan 0.000 0.254 69 P C 0.260 177.552 177.300 -0.013 0.000 1.494 69 P CA 0.332 62.913 63.100 -0.864 0.000 0.961 69 P CB 0.429 31.556 31.700 -0.954 0.000 1.493 70 S N 0.125 115.835 115.700 0.017 0.000 2.383 70 S HA -0.033 4.435 4.470 -0.003 0.000 0.227 70 S C 1.200 175.900 174.600 0.166 0.000 1.026 70 S CA 0.881 59.161 58.200 0.134 0.000 0.981 70 S CB -0.291 62.944 63.200 0.057 0.000 0.818 70 S HN 0.458 nan 8.310 nan 0.000 0.472 71 S N 1.959 117.623 115.700 -0.058 0.000 2.454 71 S HA 0.511 4.980 4.470 -0.003 0.000 0.306 71 S C -3.015 171.116 174.600 -0.783 0.000 1.100 71 S CA -1.863 56.154 58.200 -0.305 0.000 1.087 71 S CB 1.742 64.846 63.200 -0.160 0.000 1.019 71 S HN 0.006 nan 8.310 nan 0.000 0.480 72 P HA 0.218 nan 4.420 nan 0.000 0.268 72 P C -2.557 174.279 177.300 -0.773 0.000 1.208 72 P CA -0.941 61.088 63.100 -1.785 0.000 0.777 72 P CB -0.499 30.553 31.700 -1.079 0.000 0.875 73 P HA 0.211 nan 4.420 nan 0.000 0.281 73 P C -0.370 176.619 177.300 -0.519 0.000 1.249 73 P CA -0.236 62.459 63.100 -0.674 0.000 0.810 73 P CB 0.391 31.319 31.700 -1.286 0.000 1.008 74 K N 1.378 121.506 120.400 -0.452 0.000 2.258 74 K HA 0.404 4.722 4.320 -0.003 0.000 0.284 74 K C -0.288 176.111 176.600 -0.334 0.000 1.051 74 K CA -0.411 55.687 56.287 -0.316 0.000 0.923 74 K CB -0.523 31.835 32.500 -0.236 0.000 1.046 74 K HN 0.607 nan 8.250 nan 0.000 0.474 75 C N 2.071 121.202 119.300 -0.282 0.000 2.355 75 C HA 0.961 5.420 4.460 -0.003 0.000 0.332 75 C C 0.497 175.321 174.990 -0.277 0.000 1.255 75 C CA -0.652 58.178 59.018 -0.313 0.000 1.792 75 C CB 0.453 27.991 27.740 -0.337 0.000 2.300 75 C HN 1.020 nan 8.230 nan 0.000 0.515 76 K N 2.283 122.510 120.400 -0.289 0.000 2.565 76 K HA 0.685 5.004 4.320 -0.003 0.000 0.249 76 K C -1.028 175.458 176.600 -0.190 0.000 0.958 76 K CA -0.443 55.731 56.287 -0.188 0.000 0.806 76 K CB 0.660 33.107 32.500 -0.089 0.000 1.194 76 K HN 0.523 nan 8.250 nan 0.000 0.434 77 F N 1.890 121.819 119.950 -0.033 0.000 2.495 77 F HA 0.301 4.827 4.527 -0.002 0.000 0.365 77 F C 0.916 176.720 175.800 0.007 0.000 1.090 77 F CA 0.316 58.300 58.000 -0.026 0.000 1.235 77 F CB 1.324 40.295 39.000 -0.049 0.000 1.119 77 F HN 0.599 nan 8.300 nan 0.000 0.562 78 E N 4.842 125.169 120.200 0.211 0.000 2.235 78 E HA 0.303 4.651 4.350 -0.003 0.000 0.252 78 E C -2.420 174.292 176.600 0.186 0.000 0.886 78 E CA -2.030 54.465 56.400 0.158 0.000 0.767 78 E CB 1.318 31.076 29.700 0.097 0.000 1.205 78 E HN 0.273 nan 8.360 nan 0.000 0.421 79 P HA 0.284 nan 4.420 nan 0.000 0.276 79 P C -2.633 174.785 177.300 0.196 0.000 1.261 79 P CA -1.854 61.370 63.100 0.206 0.000 0.800 79 P CB -0.139 31.705 31.700 0.241 0.000 1.066 80 P HA 0.124 nan 4.420 nan 0.000 0.267 80 P C -0.531 176.837 177.300 0.114 0.000 1.200 80 P CA 0.500 63.696 63.100 0.159 0.000 0.772 80 P CB 0.303 32.093 31.700 0.150 0.000 0.855 81 L N 1.821 123.044 121.223 -0.000 0.000 2.334 81 L HA 0.485 4.823 4.340 -0.003 0.000 0.270 81 L C 0.228 177.158 176.870 0.101 0.000 1.018 81 L CA -1.034 53.780 54.840 -0.043 0.000 0.811 81 L CB 0.738 42.550 42.059 -0.411 0.000 1.271 81 L HN 0.272 nan 8.230 nan 0.000 0.443 82 F N 2.827 122.793 119.950 0.028 0.000 2.466 82 F HA 0.348 4.873 4.527 -0.003 0.000 0.363 82 F C -0.195 175.696 175.800 0.152 0.000 1.109 82 F CA 0.327 58.360 58.000 0.055 0.000 1.161 82 F CB -0.256 38.737 39.000 -0.012 0.000 1.117 82 F HN 0.335 nan 8.300 nan 0.000 0.539 83 H N 7.077 125.883 119.070 -0.439 0.000 3.120 83 H HA 0.162 4.716 4.556 -0.003 0.000 0.314 83 H C -2.651 172.526 175.328 -0.251 0.000 1.151 83 H CA -1.080 54.794 56.048 -0.289 0.000 1.404 83 H CB 2.102 31.786 29.762 -0.131 0.000 2.031 83 H HN 0.246 nan 8.280 nan 0.000 0.513 84 P HA -0.130 nan 4.420 nan 0.000 0.216 84 P C 0.554 177.829 177.300 -0.040 0.000 1.153 84 P CA 1.551 64.493 63.100 -0.262 0.000 0.858 84 P CB 0.373 31.799 31.700 -0.457 0.000 0.789 85 N N -1.730 117.065 118.700 0.158 0.000 2.270 85 N HA 0.060 4.798 4.740 -0.003 0.000 0.198 85 N C -0.424 175.064 175.510 -0.037 0.000 1.117 85 N CA 0.178 53.260 53.050 0.053 0.000 0.845 85 N CB 0.173 38.727 38.487 0.111 0.000 0.980 85 N HN 0.026 nan 8.380 nan 0.000 0.486 86 V N 2.097 122.035 119.914 0.039 0.000 2.347 86 V HA 0.233 4.351 4.120 -0.003 0.000 0.280 86 V C -0.330 175.748 176.094 -0.027 0.000 1.021 86 V CA -0.823 61.490 62.300 0.023 0.000 0.847 86 V CB 0.145 32.000 31.823 0.053 0.000 0.990 86 V HN 0.101 nan 8.190 nan 0.000 0.444 87 Y N 7.501 127.839 120.300 0.065 0.000 2.457 87 Y HA 0.153 4.701 4.550 -0.003 0.000 0.341 87 Y C -0.717 175.219 175.900 0.059 0.000 1.240 87 Y CA -1.367 56.760 58.100 0.044 0.000 1.437 87 Y CB 0.365 38.839 38.460 0.023 0.000 1.328 87 Y HN 0.460 nan 8.280 nan 0.000 0.588 88 P HA -0.189 nan 4.420 nan 0.000 0.223 88 P C 1.025 178.410 177.300 0.142 0.000 1.144 88 P CA 1.919 65.114 63.100 0.158 0.000 0.783 88 P CB 0.082 31.862 31.700 0.133 0.000 0.771 89 S N -1.519 114.269 115.700 0.147 0.000 2.461 89 S HA 0.169 4.637 4.470 -0.003 0.000 0.228 89 S C 1.825 176.493 174.600 0.112 0.000 1.005 89 S CA 1.064 59.320 58.200 0.095 0.000 0.942 89 S CB -0.998 62.226 63.200 0.040 0.000 0.776 89 S HN 0.323 nan 8.310 nan 0.000 0.514 90 G N 0.107 109.006 108.800 0.165 0.000 2.284 90 G HA2 -0.179 3.780 3.960 -0.003 0.000 0.201 90 G HA3 -0.179 3.780 3.960 -0.003 0.000 0.201 90 G C 0.187 175.201 174.900 0.191 0.000 0.998 90 G CA -0.107 45.109 45.100 0.192 0.000 0.651 90 G HN 0.566 nan 8.290 nan 0.000 0.489 91 T N 1.883 116.533 114.554 0.159 0.000 2.902 91 T HA 0.413 4.762 4.350 -0.003 0.000 0.301 91 T C 0.664 175.496 174.700 0.219 0.000 1.012 91 T CA 0.269 62.447 62.100 0.131 0.000 1.151 91 T CB 1.936 70.856 68.868 0.085 0.000 0.946 91 T HN 0.465 nan 8.240 nan 0.000 0.542 92 V N 3.341 123.304 119.914 0.083 0.000 2.461 92 V HA 0.157 4.276 4.120 -0.003 0.000 0.275 92 V C 0.639 176.777 176.094 0.074 0.000 1.047 92 V CA -0.782 61.556 62.300 0.063 0.000 0.955 92 V CB 1.168 32.957 31.823 -0.056 0.000 0.988 92 V HN 1.064 nan 8.190 nan 0.000 0.471 93 C N 8.010 127.337 119.300 0.045 0.000 2.200 93 C HA 0.705 5.163 4.460 -0.003 0.000 0.328 93 C C -0.436 174.566 174.990 0.019 0.000 1.148 93 C CA -0.410 58.637 59.018 0.049 0.000 1.624 93 C CB -1.046 26.655 27.740 -0.065 0.000 2.167 93 C HN 0.743 nan 8.230 nan 0.000 0.484 94 L N 5.185 126.424 121.223 0.027 0.000 2.436 94 L HA 0.565 4.903 4.340 -0.003 0.000 0.268 94 L C 1.097 177.992 176.870 0.042 0.000 0.974 94 L CA 0.701 55.555 54.840 0.023 0.000 0.826 94 L CB 1.559 43.623 42.059 0.009 0.000 1.291 94 L HN 0.755 nan 8.230 nan 0.000 0.406 95 S N 4.519 120.246 115.700 0.044 0.000 2.402 95 S HA -0.208 4.260 4.470 -0.003 0.000 0.233 95 S C 1.482 176.132 174.600 0.083 0.000 1.030 95 S CA 2.369 60.602 58.200 0.055 0.000 1.003 95 S CB -0.980 62.246 63.200 0.044 0.000 0.813 95 S HN 0.771 nan 8.310 nan 0.000 0.477 96 I N -2.372 118.253 120.570 0.092 0.000 2.830 96 I HA 0.139 4.307 4.170 -0.003 0.000 0.263 96 I C 1.213 177.490 176.117 0.267 0.000 1.230 96 I CA 0.564 61.956 61.300 0.153 0.000 1.480 96 I CB -0.118 37.955 38.000 0.122 0.000 1.095 96 I HN 0.170 nan 8.210 nan 0.000 0.455 97 L N 1.661 122.975 121.223 0.152 0.000 2.685 97 L HA 0.311 4.649 4.340 -0.003 0.000 0.233 97 L C 0.043 176.929 176.870 0.027 0.000 1.173 97 L CA 0.135 55.021 54.840 0.077 0.000 0.961 97 L CB -0.213 41.840 42.059 -0.011 0.000 1.217 97 L HN 0.238 nan 8.230 nan 0.000 0.478 98 E N 0.488 120.744 120.200 0.094 0.000 2.155 98 E HA 0.061 4.409 4.350 -0.003 0.000 0.264 98 E C 0.207 176.877 176.600 0.116 0.000 0.886 98 E CA -0.146 56.290 56.400 0.060 0.000 0.752 98 E CB 2.251 31.987 29.700 0.059 0.000 1.133 98 E HN 0.123 nan 8.360 nan 0.000 0.414 99 E N 2.658 122.893 120.200 0.059 0.000 2.118 99 E HA -0.223 4.125 4.350 -0.003 0.000 0.195 99 E C 0.863 177.537 176.600 0.123 0.000 0.992 99 E CA 1.798 58.265 56.400 0.111 0.000 0.804 99 E CB 0.294 30.002 29.700 0.013 0.000 0.741 99 E HN 0.440 nan 8.360 nan 0.000 0.458 100 D N -0.828 119.615 120.400 0.073 0.000 2.339 100 D HA -0.016 4.622 4.640 -0.003 0.000 0.217 100 D C 1.067 177.401 176.300 0.056 0.000 1.050 100 D CA 0.285 54.319 54.000 0.057 0.000 0.856 100 D CB 0.249 41.070 40.800 0.034 0.000 0.922 100 D HN 0.172 nan 8.370 nan 0.000 0.518 101 K N -0.530 119.914 120.400 0.073 0.000 2.401 101 K HA 0.129 4.447 4.320 -0.003 0.000 0.230 101 K C 0.595 177.232 176.600 0.062 0.000 1.183 101 K CA 0.151 56.474 56.287 0.060 0.000 0.798 101 K CB 0.670 33.204 32.500 0.057 0.000 1.455 101 K HN -0.149 nan 8.250 nan 0.000 0.430 102 D N -1.134 119.318 120.400 0.088 0.000 2.399 102 D HA -0.024 4.614 4.640 -0.003 0.000 0.269 102 D C -0.447 175.884 176.300 0.053 0.000 1.105 102 D CA -0.273 53.761 54.000 0.056 0.000 0.844 102 D CB 0.321 41.146 40.800 0.043 0.000 1.372 102 D HN 0.209 nan 8.370 nan 0.000 0.517 103 W N 3.986 125.282 121.300 -0.008 0.000 2.385 103 W HA 0.001 4.660 4.660 -0.003 0.000 0.336 103 W C -0.519 175.991 176.519 -0.016 0.000 1.351 103 W CA 0.542 57.882 57.345 -0.009 0.000 1.295 103 W CB 0.295 29.751 29.460 -0.007 0.000 1.239 103 W HN -0.178 nan 8.180 nan 0.000 0.565 104 R N 6.835 126.677 120.500 -1.096 0.000 2.562 104 R HA 0.221 4.559 4.340 -0.003 0.000 0.298 104 R C -1.726 173.769 176.300 -1.342 0.000 0.961 104 R CA -1.846 53.745 56.100 -0.848 0.000 0.881 104 R CB 1.431 31.446 30.300 -0.476 0.000 1.159 104 R HN 0.175 nan 8.270 nan 0.000 0.450 105 P HA -0.209 nan 4.420 nan 0.000 0.220 105 P C 0.862 177.926 177.300 -0.392 0.000 1.144 105 P CA 1.351 64.247 63.100 -0.341 0.000 0.800 105 P CB 0.263 31.905 31.700 -0.098 0.000 0.772 106 A N -1.002 121.574 122.820 -0.407 0.000 2.066 106 A HA -0.038 4.280 4.320 -0.003 0.000 0.218 106 A C 1.121 178.543 177.584 -0.271 0.000 1.157 106 A CA 0.201 52.078 52.037 -0.267 0.000 0.670 106 A CB -1.133 17.746 19.000 -0.202 0.000 0.804 106 A HN 0.115 nan 8.150 nan 0.000 0.453 107 I N 2.143 122.426 120.570 -0.479 0.000 2.826 107 I HA -0.024 4.144 4.170 -0.003 0.000 0.295 107 I C 1.207 177.282 176.117 -0.070 0.000 1.213 107 I CA 0.308 61.413 61.300 -0.325 0.000 1.436 107 I CB 0.520 38.219 38.000 -0.501 0.000 1.348 107 I HN 0.400 nan 8.210 nan 0.000 0.570 108 T N 3.057 117.624 114.554 0.022 0.000 2.897 108 T HA 0.444 4.792 4.350 -0.003 0.000 0.278 108 T C 1.143 175.922 174.700 0.131 0.000 0.981 108 T CA -0.766 61.395 62.100 0.101 0.000 0.973 108 T CB 1.436 70.354 68.868 0.083 0.000 1.092 108 T HN 0.434 nan 8.240 nan 0.000 0.543 109 I N 0.126 120.752 120.570 0.092 0.000 2.546 109 I HA -0.019 4.149 4.170 -0.003 0.000 0.255 109 I C 2.707 178.881 176.117 0.096 0.000 1.163 109 I CA 1.003 62.294 61.300 -0.016 0.000 1.457 109 I CB -0.279 37.541 38.000 -0.301 0.000 1.092 109 I HN 0.773 nan 8.210 nan 0.000 0.434 110 K N 1.020 121.572 120.400 0.253 0.000 2.057 110 K HA -0.185 4.133 4.320 -0.003 0.000 0.206 110 K C 2.080 178.763 176.600 0.138 0.000 1.050 110 K CA 1.261 57.742 56.287 0.323 0.000 0.935 110 K CB 0.075 32.704 32.500 0.216 0.000 0.715 110 K HN 0.338 nan 8.250 nan 0.000 0.439 111 Q N 0.464 120.320 119.800 0.093 0.000 2.046 111 Q HA -0.141 4.197 4.340 -0.003 0.000 0.200 111 Q C 2.205 178.246 176.000 0.068 0.000 0.975 111 Q CA 1.686 57.523 55.803 0.055 0.000 0.836 111 Q CB -0.176 28.579 28.738 0.029 0.000 0.896 111 Q HN 0.350 nan 8.270 nan 0.000 0.428 112 I N 0.904 121.525 120.570 0.086 0.000 2.091 112 I HA -0.341 3.827 4.170 -0.003 0.000 0.239 112 I C 2.321 178.472 176.117 0.058 0.000 1.061 112 I CA 1.360 62.706 61.300 0.076 0.000 1.317 112 I CB -0.444 37.596 38.000 0.067 0.000 1.031 112 I HN 0.201 nan 8.210 nan 0.000 0.401 113 L N 0.118 121.387 121.223 0.078 0.000 2.042 113 L HA -0.242 4.096 4.340 -0.003 0.000 0.210 113 L C 2.582 179.604 176.870 0.253 0.000 1.076 113 L CA 1.360 56.303 54.840 0.171 0.000 0.749 113 L CB -0.553 41.671 42.059 0.275 0.000 0.893 113 L HN 0.312 nan 8.230 nan 0.000 0.432 114 L N -0.532 120.780 121.223 0.148 0.000 2.093 114 L HA -0.127 4.211 4.340 -0.003 0.000 0.208 114 L C 2.647 179.582 176.870 0.109 0.000 1.085 114 L CA 1.305 56.219 54.840 0.124 0.000 0.755 114 L CB -1.008 41.058 42.059 0.013 0.000 0.904 114 L HN 0.331 nan 8.230 nan 0.000 0.435 115 G N 0.087 108.931 108.800 0.073 0.000 2.422 115 G HA2 -0.209 3.750 3.960 -0.003 0.000 0.218 115 G HA3 -0.209 3.750 3.960 -0.003 0.000 0.218 115 G C 1.571 176.489 174.900 0.029 0.000 1.146 115 G CA 0.521 45.648 45.100 0.045 0.000 0.769 115 G HN 0.290 nan 8.290 nan 0.000 0.547 116 I N -0.031 120.561 120.570 0.036 0.000 2.353 116 I HA -0.141 4.027 4.170 -0.003 0.000 0.248 116 I C 2.805 178.911 176.117 -0.018 0.000 1.119 116 I CA 1.004 62.302 61.300 -0.003 0.000 1.417 116 I CB -0.173 37.813 38.000 -0.023 0.000 1.078 116 I HN 0.232 nan 8.210 nan 0.000 0.421 117 Q N 1.097 120.938 119.800 0.068 0.000 2.170 117 Q HA -0.270 4.069 4.340 -0.003 0.000 0.203 117 Q C 2.058 178.028 176.000 -0.049 0.000 0.976 117 Q CA 1.642 57.467 55.803 0.035 0.000 0.858 117 Q CB 0.040 28.927 28.738 0.247 0.000 0.907 117 Q HN 0.535 nan 8.270 nan 0.000 0.433 118 E N -0.018 120.180 120.200 -0.003 0.000 2.072 118 E HA -0.177 4.171 4.350 -0.003 0.000 0.190 118 E C 2.032 178.589 176.600 -0.071 0.000 0.982 118 E CA 0.624 57.014 56.400 -0.017 0.000 0.803 118 E CB -0.035 29.676 29.700 0.018 0.000 0.755 118 E HN 0.329 nan 8.360 nan 0.000 0.453 119 L N 1.131 122.302 121.223 -0.086 0.000 2.265 119 L HA -0.124 4.214 4.340 -0.003 0.000 0.215 119 L C 1.971 178.737 176.870 -0.174 0.000 1.117 119 L CA 1.137 55.920 54.840 -0.095 0.000 0.782 119 L CB -0.182 41.821 42.059 -0.093 0.000 0.914 119 L HN 0.222 nan 8.230 nan 0.000 0.441 120 L N -0.680 120.290 121.223 -0.422 0.000 2.005 120 L HA -0.214 4.124 4.340 -0.003 0.000 0.207 120 L C 2.292 178.748 176.870 -0.689 0.000 1.072 120 L CA 1.733 56.026 54.840 -0.911 0.000 0.744 120 L CB -0.696 40.483 42.059 -1.467 0.000 0.895 120 L HN 0.382 nan 8.230 nan 0.000 0.433 121 N N 0.079 118.499 118.700 -0.468 0.000 2.331 121 N HA -0.121 4.617 4.740 -0.003 0.000 0.180 121 N C 0.095 175.668 175.510 0.104 0.000 1.019 121 N CA 0.907 53.927 53.050 -0.050 0.000 0.881 121 N CB 0.292 38.803 38.487 0.039 0.000 0.972 121 N HN 0.300 nan 8.380 nan 0.000 0.435 122 E N 0.377 120.589 120.200 0.020 0.000 2.331 122 E HA 0.291 4.639 4.350 -0.003 0.000 0.243 122 E C -2.569 174.010 176.600 -0.035 0.000 0.925 122 E CA -1.970 54.448 56.400 0.030 0.000 0.760 122 E CB 1.747 31.473 29.700 0.044 0.000 1.254 122 E HN 0.216 nan 8.360 nan 0.000 0.419 123 P HA -0.042 nan 4.420 nan 0.000 0.267 123 P C -0.554 176.652 177.300 -0.157 0.000 1.205 123 P CA -0.158 62.747 63.100 -0.325 0.000 0.765 123 P CB 0.421 31.508 31.700 -1.022 0.000 0.828 124 N N 3.564 122.237 118.700 -0.046 0.000 2.411 124 N HA 0.053 4.791 4.740 -0.003 0.000 0.259 124 N C 0.947 176.484 175.510 0.044 0.000 1.103 124 N CA -0.233 52.822 53.050 0.008 0.000 0.954 124 N CB 0.153 38.657 38.487 0.027 0.000 1.085 124 N HN 0.336 nan 8.380 nan 0.000 0.485 125 I N 0.580 121.187 120.570 0.061 0.000 3.444 125 I HA -0.009 4.159 4.170 -0.003 0.000 0.287 125 I C 1.670 177.920 176.117 0.222 0.000 1.302 125 I CA 0.505 61.887 61.300 0.138 0.000 1.368 125 I CB -0.665 37.358 38.000 0.039 0.000 1.048 125 I HN 0.417 nan 8.210 nan 0.000 0.487 126 Q N 2.381 122.255 119.800 0.124 0.000 2.369 126 Q HA -0.055 4.283 4.340 -0.003 0.000 0.206 126 Q C 0.219 176.257 176.000 0.063 0.000 0.963 126 Q CA 1.507 57.363 55.803 0.088 0.000 0.894 126 Q CB -0.718 28.052 28.738 0.052 0.000 0.965 126 Q HN 0.891 nan 8.270 nan 0.000 0.475 127 D N -1.361 119.077 120.400 0.064 0.000 2.616 127 D HA 0.317 4.955 4.640 -0.003 0.000 0.238 127 D C -3.290 172.922 176.300 -0.146 0.000 1.354 127 D CA -2.243 51.731 54.000 -0.042 0.000 0.970 127 D CB 1.715 42.500 40.800 -0.025 0.000 1.369 127 D HN 0.103 nan 8.370 nan 0.000 0.585 128 P HA 0.403 nan 4.420 nan 0.000 0.287 128 P C -0.273 176.771 177.300 -0.426 0.000 1.281 128 P CA -0.523 62.146 63.100 -0.718 0.000 0.781 128 P CB 1.999 32.881 31.700 -1.363 0.000 0.903 129 A N 3.210 125.785 122.820 -0.408 0.000 2.312 129 A HA 0.125 4.443 4.320 -0.003 0.000 0.215 129 A C 0.816 178.236 177.584 -0.273 0.000 1.256 129 A CA 0.349 52.019 52.037 -0.611 0.000 0.966 129 A CB 0.163 18.470 19.000 -1.154 0.000 1.053 129 A HN 0.586 nan 8.150 nan 0.000 0.510 130 Q N -0.692 119.011 119.800 -0.160 0.000 2.292 130 Q HA 0.631 4.969 4.340 -0.003 0.000 0.270 130 Q C 0.517 176.518 176.000 0.001 0.000 1.024 130 Q CA 0.097 55.875 55.803 -0.042 0.000 0.768 130 Q CB 1.905 30.623 28.738 -0.033 0.000 1.250 130 Q HN 0.220 nan 8.270 nan 0.000 0.447 131 A N 3.730 126.565 122.820 0.026 0.000 1.877 131 A HA -0.206 4.113 4.320 -0.003 0.000 0.216 131 A C 1.663 179.320 177.584 0.122 0.000 1.186 131 A CA 1.906 53.976 52.037 0.055 0.000 0.620 131 A CB -0.315 18.714 19.000 0.048 0.000 0.822 131 A HN 0.933 nan 8.150 nan 0.000 0.443 132 E N -0.460 119.820 120.200 0.133 0.000 2.016 132 E HA -0.055 4.293 4.350 -0.003 0.000 0.190 132 E C 2.270 179.001 176.600 0.218 0.000 0.985 132 E CA 0.856 57.367 56.400 0.185 0.000 0.802 132 E CB -0.238 29.596 29.700 0.222 0.000 0.762 132 E HN 0.494 nan 8.360 nan 0.000 0.448 133 A N 0.407 123.312 122.820 0.142 0.000 1.908 133 A HA -0.225 4.093 4.320 -0.003 0.000 0.218 133 A C 2.060 179.624 177.584 -0.034 0.000 1.181 133 A CA 1.617 53.576 52.037 -0.131 0.000 0.627 133 A CB -0.957 17.548 19.000 -0.825 0.000 0.818 133 A HN 0.591 nan 8.150 nan 0.000 0.445 134 Y N 0.963 121.187 120.300 -0.127 0.000 2.352 134 Y HA -0.127 4.422 4.550 -0.003 0.000 0.292 134 Y C 2.505 178.395 175.900 -0.016 0.000 1.136 134 Y CA 2.061 60.095 58.100 -0.111 0.000 1.227 134 Y CB -0.329 38.067 38.460 -0.106 0.000 0.991 134 Y HN 0.303 nan 8.280 nan 0.000 0.545 135 T N 0.717 115.388 114.554 0.196 0.000 2.809 135 T HA -0.070 4.279 4.350 -0.003 0.000 0.260 135 T C 1.955 176.689 174.700 0.057 0.000 1.039 135 T CA 1.627 63.803 62.100 0.128 0.000 1.141 135 T CB -0.311 68.645 68.868 0.147 0.000 0.869 135 T HN 0.295 nan 8.240 nan 0.000 0.437 136 I N 0.429 121.078 120.570 0.133 0.000 2.335 136 I HA -0.208 3.960 4.170 -0.003 0.000 0.251 136 I C 2.259 178.435 176.117 0.098 0.000 1.129 136 I CA 1.469 62.870 61.300 0.169 0.000 1.402 136 I CB -0.402 37.803 38.000 0.341 0.000 1.069 136 I HN 0.245 nan 8.210 nan 0.000 0.424 137 Y N 1.083 121.255 120.300 -0.214 0.000 2.224 137 Y HA -0.272 4.277 4.550 -0.003 0.000 0.289 137 Y C 2.563 178.230 175.900 -0.389 0.000 1.146 137 Y CA 1.452 59.206 58.100 -0.577 0.000 1.182 137 Y CB -0.282 37.612 38.460 -0.944 0.000 0.983 137 Y HN 0.205 nan 8.280 nan 0.000 0.524 138 C N -0.468 118.639 119.300 -0.321 0.000 2.538 138 C HA -0.057 4.402 4.460 -0.003 0.000 0.281 138 C C 2.620 177.485 174.990 -0.208 0.000 1.320 138 C CA 0.926 59.745 59.018 -0.332 0.000 1.714 138 C CB -1.023 26.562 27.740 -0.258 0.000 2.095 138 C HN 0.614 nan 8.230 nan 0.000 0.497 139 Q N 1.063 120.795 119.800 -0.114 0.000 2.049 139 Q HA -0.093 4.245 4.340 -0.003 0.000 0.198 139 Q C 0.318 176.288 176.000 -0.050 0.000 0.971 139 Q CA 1.368 57.136 55.803 -0.059 0.000 0.833 139 Q CB 0.051 28.784 28.738 -0.009 0.000 0.896 139 Q HN 0.621 nan 8.270 nan 0.000 0.434 140 N N -0.315 118.367 118.700 -0.030 0.000 2.640 140 N HA 0.131 4.870 4.740 -0.003 0.000 0.262 140 N C -0.416 175.106 175.510 0.021 0.000 1.174 140 N CA -0.180 52.867 53.050 -0.005 0.000 0.791 140 N CB 0.971 39.475 38.487 0.028 0.000 1.279 140 N HN -0.008 nan 8.380 nan 0.000 0.535 141 R N 1.784 122.262 120.500 -0.037 0.000 2.152 141 R HA 0.072 4.410 4.340 -0.003 0.000 0.232 141 R C 1.038 177.405 176.300 0.113 0.000 1.117 141 R CA 1.352 57.454 56.100 0.004 0.000 0.981 141 R CB -0.421 29.815 30.300 -0.108 0.000 0.870 141 R HN 0.435 nan 8.270 nan 0.000 0.451 142 V N 0.287 120.238 119.914 0.061 0.000 2.427 142 V HA -0.163 3.956 4.120 -0.003 0.000 0.248 142 V C 2.138 178.270 176.094 0.063 0.000 1.051 142 V CA 2.016 64.349 62.300 0.055 0.000 1.048 142 V CB -0.443 31.394 31.823 0.024 0.000 0.666 142 V HN 0.350 nan 8.190 nan 0.000 0.456 143 E N -0.360 119.887 120.200 0.079 0.000 2.107 143 E HA -0.203 4.145 4.350 -0.003 0.000 0.191 143 E C 2.006 178.669 176.600 0.104 0.000 0.982 143 E CA 1.196 57.634 56.400 0.063 0.000 0.809 143 E CB -0.470 29.269 29.700 0.064 0.000 0.756 143 E HN 0.630 nan 8.360 nan 0.000 0.459 144 Y N 1.641 121.993 120.300 0.087 0.000 2.070 144 Y HA -0.231 4.317 4.550 -0.003 0.000 0.280 144 Y C 2.235 178.211 175.900 0.126 0.000 1.148 144 Y CA 2.460 60.675 58.100 0.190 0.000 1.125 144 Y CB -0.355 38.237 38.460 0.219 0.000 0.975 144 Y HN 0.108 nan 8.280 nan 0.000 0.492 145 E N 0.914 121.170 120.200 0.094 0.000 2.118 145 E HA -0.253 4.095 4.350 -0.003 0.000 0.195 145 E C 2.336 178.856 176.600 -0.132 0.000 0.992 145 E CA 2.075 58.450 56.400 -0.042 0.000 0.804 145 E CB -0.148 29.603 29.700 0.085 0.000 0.741 145 E HN 0.574 nan 8.360 nan 0.000 0.458 146 K N 1.441 121.790 120.400 -0.086 0.000 2.026 146 K HA -0.121 4.197 4.320 -0.003 0.000 0.208 146 K C 2.305 178.797 176.600 -0.180 0.000 1.048 146 K CA 1.598 57.821 56.287 -0.107 0.000 0.929 146 K CB -0.713 31.743 32.500 -0.073 0.000 0.713 146 K HN 0.176 nan 8.250 nan 0.000 0.439 147 R N -0.154 120.198 120.500 -0.247 0.000 2.075 147 R HA -0.009 4.329 4.340 -0.003 0.000 0.232 147 R C 2.435 178.511 176.300 -0.373 0.000 1.126 147 R CA 1.182 57.060 56.100 -0.370 0.000 0.963 147 R CB -0.550 29.361 30.300 -0.649 0.000 0.858 147 R HN 0.256 nan 8.270 nan 0.000 0.435 148 V N 1.104 120.756 119.914 -0.437 0.000 2.407 148 V HA -0.244 3.875 4.120 -0.003 0.000 0.248 148 V C 2.271 178.077 176.094 -0.480 0.000 1.055 148 V CA 1.687 63.618 62.300 -0.615 0.000 1.049 148 V CB -0.491 30.759 31.823 -0.955 0.000 0.662 148 V HN 0.292 nan 8.190 nan 0.000 0.455 149 R N -0.298 120.013 120.500 -0.314 0.000 2.148 149 R HA -0.038 4.300 4.340 -0.003 0.000 0.227 149 R C 2.366 178.593 176.300 -0.122 0.000 1.103 149 R CA 1.235 57.225 56.100 -0.182 0.000 0.983 149 R CB -0.380 29.849 30.300 -0.119 0.000 0.874 149 R HN 0.551 nan 8.270 nan 0.000 0.451 150 A N 0.621 123.354 122.820 -0.145 0.000 1.897 150 A HA -0.186 4.132 4.320 -0.003 0.000 0.215 150 A C 2.030 179.575 177.584 -0.066 0.000 1.181 150 A CA 0.950 52.921 52.037 -0.109 0.000 0.620 150 A CB -0.341 18.575 19.000 -0.140 0.000 0.821 150 A HN 0.293 nan 8.150 nan 0.000 0.443 151 Q N -0.522 119.247 119.800 -0.052 0.000 2.050 151 Q HA -0.143 4.195 4.340 -0.003 0.000 0.202 151 Q C 2.248 178.467 176.000 0.366 0.000 0.980 151 Q CA 1.544 57.440 55.803 0.156 0.000 0.840 151 Q CB -0.340 28.472 28.738 0.124 0.000 0.898 151 Q HN 0.614 nan 8.270 nan 0.000 0.424 152 A N 1.118 124.071 122.820 0.221 0.000 1.940 152 A HA -0.252 4.067 4.320 -0.003 0.000 0.219 152 A C 1.983 179.670 177.584 0.171 0.000 1.176 152 A CA 1.862 54.093 52.037 0.322 0.000 0.631 152 A CB -0.536 18.573 19.000 0.182 0.000 0.814 152 A HN 0.366 nan 8.150 nan 0.000 0.446 153 K N -0.273 120.165 120.400 0.064 0.000 2.155 153 K HA -0.095 4.224 4.320 -0.003 0.000 0.203 153 K C 2.110 178.680 176.600 -0.050 0.000 1.052 153 K CA 1.419 57.706 56.287 0.001 0.000 0.948 153 K CB -0.157 32.326 32.500 -0.029 0.000 0.728 153 K HN 0.427 nan 8.250 nan 0.000 0.448 154 K N -0.230 120.109 120.400 -0.101 0.000 2.147 154 K HA -0.108 4.211 4.320 -0.003 0.000 0.205 154 K C 0.441 176.748 176.600 -0.488 0.000 1.049 154 K CA 1.154 57.240 56.287 -0.335 0.000 0.936 154 K CB 0.055 32.252 32.500 -0.504 0.000 0.722 154 K HN 0.104 nan 8.250 nan 0.000 0.446 155 F N 0.703 120.640 119.950 -0.022 0.000 2.750 155 F HA 0.333 4.859 4.527 -0.002 0.000 0.297 155 F C 0.420 176.116 175.800 -0.173 0.000 1.138 155 F CA -0.749 57.189 58.000 -0.103 0.000 1.346 155 F CB 0.265 39.161 39.000 -0.172 0.000 0.965 155 F HN -0.082 nan 8.300 nan 0.000 0.514 156 A N 0.826 123.641 122.820 -0.008 0.000 2.407 156 A HA 0.478 4.797 4.320 -0.003 0.000 0.248 156 A C -2.104 175.463 177.584 -0.028 0.000 1.082 156 A CA -1.117 50.904 52.037 -0.026 0.000 0.785 156 A CB -0.260 18.728 19.000 -0.020 0.000 1.020 156 A HN 0.050 nan 8.150 nan 0.000 0.489 157 P HA 0.525 nan 4.420 nan 0.000 0.271 157 P C 0.056 177.349 177.300 -0.013 0.000 1.216 157 P CA 0.596 63.684 63.100 -0.019 0.000 0.776 157 P CB 1.225 32.914 31.700 -0.018 0.000 0.881 158 S N 0.000 115.694 115.700 -0.010 0.000 2.498 158 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 158 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 158 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517