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 5std_1_B DATA FIRST_RESID 9 DATA SEQUENCE GEITFSDYLG LMTCVYEWAD SYDSKDWDRL RKVIAPTLRI DYRSFLDKLW DATA SEQUENCE EAMPAEEFVG MVSSKQVLGD PTLRTQHFIG GTRWEKVSED EVIGYHQLRV DATA SEQUENCE PHQRYKDTTM KEVTMKGHAH SANLHWYKKI DGVWKFAGLK PDIRWGEFDF DATA SEQUENCE DRIFEDGRET FGDK 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.936 3.960 -0.040 0.000 0.244 9 G C 0.000 174.931 174.900 0.052 0.000 0.946 9 G CA 0.000 45.129 45.100 0.049 0.000 0.502 10 E N -0.473 119.755 120.200 0.046 0.000 2.277 10 E HA 0.560 4.886 4.350 -0.040 0.000 0.266 10 E C 0.304 176.924 176.600 0.035 0.000 0.901 10 E CA -0.918 55.506 56.400 0.040 0.000 0.782 10 E CB 2.719 32.435 29.700 0.027 0.000 1.228 10 E HN 0.693 nan 8.360 nan 0.000 0.424 11 I N -1.412 119.164 120.570 0.009 0.000 3.079 11 I HA 0.339 4.485 4.170 -0.040 0.000 0.295 11 I C 0.487 176.602 176.117 -0.004 0.000 1.094 11 I CA -0.582 60.705 61.300 -0.021 0.000 1.295 11 I CB 0.660 38.563 38.000 -0.160 0.000 1.443 11 I HN 0.441 nan 8.210 nan 0.000 0.607 12 T N -0.081 114.485 114.554 0.019 0.000 2.912 12 T HA 0.295 4.622 4.350 -0.040 0.000 0.280 12 T C 0.495 175.238 174.700 0.071 0.000 0.989 12 T CA -0.469 61.666 62.100 0.060 0.000 0.995 12 T CB 1.294 70.213 68.868 0.084 0.000 1.077 12 T HN 0.646 nan 8.240 nan 0.000 0.531 13 F N 1.320 121.255 119.950 -0.025 0.000 2.216 13 F HA -0.038 4.466 4.527 -0.039 0.000 0.300 13 F C 2.436 178.263 175.800 0.045 0.000 1.085 13 F CA 1.607 59.605 58.000 -0.003 0.000 1.326 13 F CB -0.793 38.198 39.000 -0.015 0.000 1.027 13 F HN 0.614 nan 8.300 nan 0.000 0.497 14 S N 0.157 115.836 115.700 -0.035 0.000 2.368 14 S HA -0.196 4.250 4.470 -0.040 0.000 0.225 14 S C 1.647 176.178 174.600 -0.115 0.000 1.030 14 S CA 1.347 59.485 58.200 -0.103 0.000 0.999 14 S CB -0.503 62.714 63.200 0.027 0.000 0.844 14 S HN 0.434 nan 8.310 nan 0.000 0.459 15 D N 0.523 120.904 120.400 -0.032 0.000 2.092 15 D HA -0.135 4.481 4.640 -0.040 0.000 0.193 15 D C 1.692 177.715 176.300 -0.461 0.000 0.994 15 D CA 1.212 55.175 54.000 -0.061 0.000 0.828 15 D CB -0.511 40.249 40.800 -0.067 0.000 0.963 15 D HN 0.448 nan 8.370 nan 0.000 0.450 16 Y N 1.536 121.479 120.300 -0.595 0.000 2.151 16 Y HA -0.222 4.305 4.550 -0.039 0.000 0.284 16 Y C 2.300 177.811 175.900 -0.649 0.000 1.166 16 Y CA 1.379 59.030 58.100 -0.747 0.000 1.163 16 Y CB -0.500 37.634 38.460 -0.543 0.000 0.974 16 Y HN -0.063 nan 8.280 nan 0.000 0.511 17 L N -0.824 120.020 121.223 -0.631 0.000 2.046 17 L HA -0.165 4.151 4.340 -0.040 0.000 0.208 17 L C 2.740 179.369 176.870 -0.402 0.000 1.077 17 L CA 1.334 55.837 54.840 -0.561 0.000 0.747 17 L CB -1.190 40.575 42.059 -0.491 0.000 0.896 17 L HN 0.389 nan 8.230 nan 0.000 0.432 18 G N -0.099 108.528 108.800 -0.289 0.000 2.402 18 G HA2 -0.178 3.758 3.960 -0.040 0.000 0.216 18 G HA3 -0.178 3.758 3.960 -0.040 0.000 0.216 18 G C 1.635 176.399 174.900 -0.227 0.000 1.162 18 G CA 0.424 45.458 45.100 -0.110 0.000 0.777 18 G HN 0.204 nan 8.290 nan 0.000 0.539 19 L N -0.044 120.829 121.223 -0.583 0.000 2.046 19 L HA -0.061 4.255 4.340 -0.040 0.000 0.208 19 L C 3.032 179.589 176.870 -0.521 0.000 1.077 19 L CA 0.707 55.064 54.840 -0.805 0.000 0.747 19 L CB -0.294 40.843 42.059 -1.536 0.000 0.896 19 L HN 0.124 nan 8.230 nan 0.000 0.432 20 M N -0.847 118.417 119.600 -0.560 0.000 2.175 20 M HA -0.140 4.316 4.480 -0.040 0.000 0.264 20 M C 2.371 178.600 176.300 -0.117 0.000 1.063 20 M CA 1.749 56.859 55.300 -0.316 0.000 1.119 20 M CB -1.428 30.874 32.600 -0.497 0.000 1.377 20 M HN 0.205 nan 8.290 nan 0.000 0.415 21 T N -0.124 114.344 114.554 -0.143 0.000 2.746 21 T HA -0.168 4.159 4.350 -0.040 0.000 0.267 21 T C 2.035 176.785 174.700 0.084 0.000 1.039 21 T CA 1.541 63.619 62.100 -0.036 0.000 1.142 21 T CB -0.612 68.220 68.868 -0.060 0.000 0.866 21 T HN 0.519 nan 8.240 nan 0.000 0.444 22 C N 0.888 120.231 119.300 0.072 0.000 2.413 22 C HA -0.038 4.399 4.460 -0.040 0.000 0.277 22 C C 2.787 177.938 174.990 0.269 0.000 1.228 22 C CA 0.947 60.079 59.018 0.191 0.000 1.731 22 C CB -1.265 26.613 27.740 0.230 0.000 2.042 22 C HN 0.386 nan 8.230 nan 0.000 0.468 23 V N -0.267 119.795 119.914 0.247 0.000 2.427 23 V HA -0.153 3.944 4.120 -0.040 0.000 0.248 23 V C 2.045 178.287 176.094 0.247 0.000 1.051 23 V CA 2.412 64.880 62.300 0.281 0.000 1.048 23 V CB -0.925 30.988 31.823 0.151 0.000 0.666 23 V HN 0.759 nan 8.190 nan 0.000 0.456 24 Y N 1.003 121.348 120.300 0.075 0.000 2.200 24 Y HA -0.140 4.386 4.550 -0.039 0.000 0.290 24 Y C 2.521 178.440 175.900 0.032 0.000 1.137 24 Y CA 2.180 60.298 58.100 0.030 0.000 1.163 24 Y CB -0.114 38.337 38.460 -0.015 0.000 0.988 24 Y HN 0.294 nan 8.280 nan 0.000 0.518 25 E N -0.533 119.824 120.200 0.261 0.000 2.106 25 E HA -0.246 4.080 4.350 -0.040 0.000 0.192 25 E C 1.885 178.502 176.600 0.029 0.000 0.984 25 E CA 1.308 57.804 56.400 0.161 0.000 0.806 25 E CB -0.951 28.855 29.700 0.177 0.000 0.750 25 E HN 0.744 nan 8.360 nan 0.000 0.458 26 W N 1.868 123.065 121.300 -0.172 0.000 2.332 26 W HA -0.225 4.410 4.660 -0.042 0.000 0.321 26 W C 2.432 178.630 176.519 -0.535 0.000 1.219 26 W CA 2.692 59.798 57.345 -0.398 0.000 1.277 26 W CB -0.631 28.480 29.460 -0.583 0.000 1.161 26 W HN 0.031 nan 8.180 nan 0.000 0.476 27 A N 0.043 122.569 122.820 -0.490 0.000 1.865 27 A HA -0.287 4.009 4.320 -0.040 0.000 0.217 27 A C 1.760 179.026 177.584 -0.531 0.000 1.191 27 A CA 2.457 54.042 52.037 -0.753 0.000 0.623 27 A CB -1.410 17.428 19.000 -0.270 0.000 0.826 27 A HN 0.426 nan 8.150 nan 0.000 0.444 28 D N -0.590 119.547 120.400 -0.438 0.000 2.178 28 D HA -0.114 4.503 4.640 -0.040 0.000 0.202 28 D C 2.340 178.502 176.300 -0.229 0.000 0.974 28 D CA 1.586 55.386 54.000 -0.334 0.000 0.841 28 D CB -0.007 40.547 40.800 -0.410 0.000 0.953 28 D HN 0.518 nan 8.370 nan 0.000 0.478 29 S N -0.990 114.580 115.700 -0.216 0.000 2.383 29 S HA -0.192 4.255 4.470 -0.040 0.000 0.227 29 S C 1.990 176.480 174.600 -0.183 0.000 1.026 29 S CA 0.528 58.625 58.200 -0.173 0.000 0.981 29 S CB -0.753 62.406 63.200 -0.068 0.000 0.818 29 S HN 0.213 nan 8.310 nan 0.000 0.472 30 Y N 2.777 122.828 120.300 -0.415 0.000 2.145 30 Y HA -0.045 4.483 4.550 -0.035 0.000 0.286 30 Y C 2.332 178.084 175.900 -0.247 0.000 1.145 30 Y CA 0.911 58.788 58.100 -0.370 0.000 1.148 30 Y CB -0.907 37.064 38.460 -0.815 0.000 0.981 30 Y HN 0.290 nan 8.280 nan 0.000 0.507 31 D N -1.141 119.240 120.400 -0.031 0.000 2.219 31 D HA -0.099 4.517 4.640 -0.040 0.000 0.205 31 D C 2.065 178.305 176.300 -0.099 0.000 0.970 31 D CA 1.524 55.515 54.000 -0.015 0.000 0.851 31 D CB -0.325 40.466 40.800 -0.015 0.000 0.943 31 D HN 0.396 nan 8.370 nan 0.000 0.488 32 S N -0.319 115.273 115.700 -0.179 0.000 2.548 32 S HA 0.075 4.521 4.470 -0.040 0.000 0.215 32 S C 0.738 175.126 174.600 -0.353 0.000 0.976 32 S CA -0.287 57.787 58.200 -0.210 0.000 0.908 32 S CB 0.088 63.179 63.200 -0.182 0.000 0.781 32 S HN 0.109 nan 8.310 nan 0.000 0.519 33 K N 1.084 121.159 120.400 -0.543 0.000 3.071 33 K HA -0.156 4.140 4.320 -0.040 0.000 0.265 33 K C -0.903 174.826 176.600 -1.451 0.000 1.060 33 K CA 0.887 56.524 56.287 -1.083 0.000 0.767 33 K CB -1.645 30.559 32.500 -0.493 0.000 1.241 33 K HN 0.466 nan 8.250 nan 0.000 0.486 34 D N -0.061 119.724 120.400 -1.024 0.000 2.485 34 D HA 0.127 4.744 4.640 -0.040 0.000 0.221 34 D C 0.619 176.617 176.300 -0.503 0.000 1.112 34 D CA -0.547 53.062 54.000 -0.653 0.000 0.911 34 D CB 0.041 40.652 40.800 -0.315 0.000 1.019 34 D HN 0.230 nan 8.370 nan 0.000 0.516 35 W N 1.886 123.166 121.300 -0.033 0.000 2.425 35 W HA -0.067 4.577 4.660 -0.027 0.000 0.277 35 W C 1.650 178.168 176.519 -0.001 0.000 1.231 35 W CA -0.333 56.994 57.345 -0.031 0.000 1.248 35 W CB 0.283 29.713 29.460 -0.049 0.000 1.117 35 W HN 0.271 nan 8.180 nan 0.000 0.568 36 D N 0.061 120.540 120.400 0.131 0.000 2.183 36 D HA -0.115 4.501 4.640 -0.040 0.000 0.203 36 D C 2.040 178.385 176.300 0.076 0.000 0.969 36 D CA 1.012 55.070 54.000 0.096 0.000 0.842 36 D CB -0.335 40.497 40.800 0.054 0.000 0.957 36 D HN 0.198 nan 8.370 nan 0.000 0.484 37 R N 0.270 120.794 120.500 0.039 0.000 2.090 37 R HA -0.091 4.225 4.340 -0.040 0.000 0.228 37 R C 2.240 178.591 176.300 0.086 0.000 1.110 37 R CA 0.558 56.681 56.100 0.038 0.000 0.973 37 R CB -0.219 30.073 30.300 -0.014 0.000 0.869 37 R HN 0.070 nan 8.270 nan 0.000 0.440 38 L N 1.147 122.448 121.223 0.130 0.000 2.017 38 L HA -0.111 4.205 4.340 -0.040 0.000 0.208 38 L C 2.138 179.133 176.870 0.208 0.000 1.073 38 L CA 1.764 56.726 54.840 0.203 0.000 0.745 38 L CB -0.425 41.838 42.059 0.339 0.000 0.894 38 L HN 0.055 nan 8.230 nan 0.000 0.432 39 R N -0.368 120.248 120.500 0.193 0.000 2.170 39 R HA -0.190 4.126 4.340 -0.040 0.000 0.242 39 R C 2.091 178.473 176.300 0.136 0.000 1.145 39 R CA 1.724 57.923 56.100 0.164 0.000 0.984 39 R CB -0.206 30.176 30.300 0.136 0.000 0.869 39 R HN 0.425 nan 8.270 nan 0.000 0.455 40 K N -0.129 120.343 120.400 0.119 0.000 2.365 40 K HA -0.047 4.250 4.320 -0.040 0.000 0.199 40 K C 1.567 178.237 176.600 0.117 0.000 1.045 40 K CA 1.068 57.415 56.287 0.100 0.000 0.962 40 K CB 0.441 32.989 32.500 0.080 0.000 0.759 40 K HN 0.180 nan 8.250 nan 0.000 0.469 41 V N -1.276 118.729 119.914 0.151 0.000 3.528 41 V HA 0.256 4.352 4.120 -0.040 0.000 0.294 41 V C 0.531 176.765 176.094 0.233 0.000 1.404 41 V CA -0.635 61.776 62.300 0.184 0.000 1.065 41 V CB -0.658 31.284 31.823 0.200 0.000 0.904 41 V HN 0.137 nan 8.190 nan 0.000 0.435 42 I N -0.371 120.329 120.570 0.216 0.000 2.566 42 I HA 0.903 5.050 4.170 -0.040 0.000 0.303 42 I C 0.539 176.744 176.117 0.147 0.000 0.983 42 I CA -0.607 60.832 61.300 0.232 0.000 1.235 42 I CB 1.476 39.623 38.000 0.245 0.000 1.386 42 I HN 0.058 nan 8.210 nan 0.000 0.494 43 A N 5.024 127.907 122.820 0.106 0.000 2.346 43 A HA 0.457 4.753 4.320 -0.040 0.000 0.252 43 A C -1.625 175.974 177.584 0.025 0.000 1.089 43 A CA -1.218 50.846 52.037 0.045 0.000 0.797 43 A CB -0.438 18.563 19.000 0.002 0.000 1.047 43 A HN 0.748 nan 8.150 nan 0.000 0.494 44 P HA -0.048 nan 4.420 nan 0.000 0.216 44 P C 0.375 177.672 177.300 -0.005 0.000 1.150 44 P CA 1.979 65.084 63.100 0.009 0.000 0.837 44 P CB 0.004 31.704 31.700 0.000 0.000 0.786 45 T N -2.982 111.552 114.554 -0.032 0.000 2.900 45 T HA 0.701 5.027 4.350 -0.040 0.000 0.295 45 T C -0.861 173.773 174.700 -0.109 0.000 1.044 45 T CA -0.860 61.207 62.100 -0.055 0.000 0.995 45 T CB 1.579 70.417 68.868 -0.050 0.000 1.072 45 T HN -0.304 nan 8.240 nan 0.000 0.473 46 L N 1.105 122.237 121.223 -0.150 0.000 2.388 46 L HA 0.621 4.937 4.340 -0.040 0.000 0.264 46 L C 0.077 176.809 176.870 -0.230 0.000 0.998 46 L CA -0.984 53.711 54.840 -0.241 0.000 0.817 46 L CB 2.205 44.032 42.059 -0.386 0.000 1.338 46 L HN 0.710 nan 8.230 nan 0.000 0.414 47 R N 2.879 123.210 120.500 -0.282 0.000 2.210 47 R HA 0.509 4.825 4.340 -0.040 0.000 0.338 47 R C -1.184 175.020 176.300 -0.159 0.000 1.062 47 R CA -0.404 55.530 56.100 -0.276 0.000 0.902 47 R CB 0.383 30.324 30.300 -0.598 0.000 1.050 47 R HN 0.454 nan 8.270 nan 0.000 0.461 48 I N 4.599 125.121 120.570 -0.080 0.000 2.371 48 I HA 0.146 4.292 4.170 -0.040 0.000 0.282 48 I C -0.469 175.652 176.117 0.007 0.000 1.031 48 I CA -0.668 60.547 61.300 -0.141 0.000 1.180 48 I CB 1.099 38.879 38.000 -0.366 0.000 1.336 48 I HN 0.578 nan 8.210 nan 0.000 0.467 49 D N 6.425 126.893 120.400 0.112 0.000 2.499 49 D HA 0.162 4.778 4.640 -0.040 0.000 0.225 49 D C -0.280 176.283 176.300 0.438 0.000 1.124 49 D CA -0.257 53.896 54.000 0.256 0.000 0.938 49 D CB 0.403 41.395 40.800 0.319 0.000 1.014 49 D HN 0.198 nan 8.370 nan 0.000 0.517 50 Y N 2.125 122.662 120.300 0.396 0.000 2.746 50 Y HA 0.261 4.784 4.550 -0.045 0.000 0.312 50 Y C 1.851 177.948 175.900 0.327 0.000 1.117 50 Y CA -0.529 57.813 58.100 0.404 0.000 1.324 50 Y CB -0.088 38.688 38.460 0.526 0.000 1.173 50 Y HN 0.276 nan 8.280 nan 0.000 0.529 51 R N -0.896 119.835 120.500 0.384 0.000 2.120 51 R HA -0.110 4.206 4.340 -0.040 0.000 0.234 51 R C 1.956 178.401 176.300 0.241 0.000 1.123 51 R CA 1.539 57.790 56.100 0.252 0.000 0.975 51 R CB -0.003 30.403 30.300 0.178 0.000 0.866 51 R HN 0.125 nan 8.270 nan 0.000 0.446 52 S N -0.080 115.792 115.700 0.286 0.000 2.414 52 S HA -0.056 4.390 4.470 -0.040 0.000 0.227 52 S C 1.235 176.027 174.600 0.319 0.000 1.022 52 S CA 0.771 59.129 58.200 0.264 0.000 0.958 52 S CB -0.066 63.291 63.200 0.262 0.000 0.797 52 S HN 0.246 nan 8.310 nan 0.000 0.493 53 F N 1.140 121.200 119.950 0.184 0.000 2.315 53 F HA 0.381 4.883 4.527 -0.042 0.000 0.284 53 F C 1.333 177.219 175.800 0.144 0.000 1.049 53 F CA 0.802 58.890 58.000 0.146 0.000 1.323 53 F CB 0.068 39.119 39.000 0.084 0.000 1.113 53 F HN 0.002 nan 8.300 nan 0.000 0.544 54 L N -0.404 120.938 121.223 0.197 0.000 2.766 54 L HA 0.176 4.492 4.340 -0.040 0.000 0.242 54 L C -0.284 176.661 176.870 0.124 0.000 1.136 54 L CA 0.183 55.090 54.840 0.111 0.000 0.933 54 L CB -0.046 42.229 42.059 0.361 0.000 1.241 54 L HN 0.046 nan 8.230 nan 0.000 0.522 55 D N 1.180 121.667 120.400 0.145 0.000 2.945 55 D HA -0.170 4.446 4.640 -0.040 0.000 0.225 55 D C 0.057 176.382 176.300 0.042 0.000 1.158 55 D CA 1.127 55.180 54.000 0.088 0.000 0.805 55 D CB -0.805 40.017 40.800 0.037 0.000 1.098 55 D HN 0.394 nan 8.370 nan 0.000 0.426 56 K N -0.318 120.126 120.400 0.073 0.000 2.426 56 K HA 0.705 5.001 4.320 -0.040 0.000 0.251 56 K C -0.731 175.815 176.600 -0.090 0.000 0.941 56 K CA -0.971 55.227 56.287 -0.149 0.000 0.808 56 K CB 2.694 34.935 32.500 -0.432 0.000 1.265 56 K HN -0.018 nan 8.250 nan 0.000 0.432 57 L N 1.127 122.205 121.223 -0.241 0.000 2.409 57 L HA 0.543 4.859 4.340 -0.040 0.000 0.272 57 L C -1.904 174.875 176.870 -0.151 0.000 0.980 57 L CA -0.180 54.629 54.840 -0.052 0.000 0.826 57 L CB 1.234 43.286 42.059 -0.011 0.000 1.268 57 L HN 0.635 nan 8.230 nan 0.000 0.407 58 W N 5.473 126.730 121.300 -0.071 0.000 2.361 58 W HA 0.368 4.993 4.660 -0.058 0.000 0.314 58 W C 0.515 176.965 176.519 -0.116 0.000 1.041 58 W CA -0.408 56.893 57.345 -0.074 0.000 1.241 58 W CB 1.983 31.398 29.460 -0.076 0.000 1.279 58 W HN 0.779 nan 8.180 nan 0.000 0.436 59 E N 2.603 122.843 120.200 0.066 0.000 2.112 59 E HA 0.001 4.327 4.350 -0.040 0.000 0.190 59 E C 0.926 177.491 176.600 -0.058 0.000 0.979 59 E CA 0.681 57.057 56.400 -0.042 0.000 0.814 59 E CB 0.386 30.050 29.700 -0.060 0.000 0.762 59 E HN 0.289 nan 8.360 nan 0.000 0.460 60 A N 1.084 123.908 122.820 0.007 0.000 3.409 60 A HA 0.268 4.564 4.320 -0.040 0.000 0.282 60 A C -0.467 177.132 177.584 0.024 0.000 1.064 60 A CA -0.444 51.581 52.037 -0.019 0.000 0.889 60 A CB 0.059 19.042 19.000 -0.029 0.000 1.251 60 A HN 0.091 nan 8.150 nan 0.000 0.538 61 M N 1.962 121.574 119.600 0.020 0.000 2.219 61 M HA 0.284 4.740 4.480 -0.040 0.000 0.353 61 M C -2.523 173.772 176.300 -0.009 0.000 1.304 61 M CA -1.481 53.826 55.300 0.012 0.000 1.115 61 M CB 0.861 33.396 32.600 -0.109 0.000 1.664 61 M HN 0.164 nan 8.290 nan 0.000 0.459 62 P HA 0.095 nan 4.420 nan 0.000 0.271 62 P C -0.328 176.999 177.300 0.044 0.000 1.216 62 P CA 0.014 63.128 63.100 0.024 0.000 0.771 62 P CB 0.722 32.441 31.700 0.032 0.000 0.864 63 A N 3.927 126.777 122.820 0.051 0.000 1.915 63 A HA -0.278 4.019 4.320 -0.040 0.000 0.220 63 A C 1.931 179.585 177.584 0.117 0.000 1.198 63 A CA 1.774 53.871 52.037 0.100 0.000 0.647 63 A CB -1.124 17.927 19.000 0.085 0.000 0.825 63 A HN 0.511 nan 8.150 nan 0.000 0.456 64 E N -0.721 119.518 120.200 0.065 0.000 2.153 64 E HA -0.175 4.151 4.350 -0.040 0.000 0.194 64 E C 1.914 178.515 176.600 0.001 0.000 0.988 64 E CA 1.274 57.694 56.400 0.034 0.000 0.811 64 E CB -0.311 29.404 29.700 0.025 0.000 0.746 64 E HN 0.862 nan 8.360 nan 0.000 0.466 65 E N -0.396 119.811 120.200 0.013 0.000 2.072 65 E HA -0.144 4.183 4.350 -0.040 0.000 0.190 65 E C 1.871 178.417 176.600 -0.091 0.000 0.982 65 E CA 0.435 56.819 56.400 -0.026 0.000 0.803 65 E CB -0.131 29.567 29.700 -0.004 0.000 0.755 65 E HN 0.140 nan 8.360 nan 0.000 0.453 66 F N 0.741 120.581 119.950 -0.184 0.000 2.102 66 F HA -0.211 4.293 4.527 -0.038 0.000 0.298 66 F C 1.958 177.615 175.800 -0.238 0.000 1.105 66 F CA 1.291 59.155 58.000 -0.226 0.000 1.239 66 F CB -0.460 38.468 39.000 -0.120 0.000 0.991 66 F HN -0.123 nan 8.300 nan 0.000 0.474 67 V N 0.489 120.284 119.914 -0.198 0.000 2.343 67 V HA -0.244 3.852 4.120 -0.040 0.000 0.247 67 V C 2.784 178.576 176.094 -0.504 0.000 1.051 67 V CA 1.925 64.018 62.300 -0.345 0.000 1.036 67 V CB -1.762 30.001 31.823 -0.100 0.000 0.654 67 V HN 0.551 nan 8.190 nan 0.000 0.451 68 G N -1.008 107.594 108.800 -0.330 0.000 2.432 68 G HA2 -0.317 3.619 3.960 -0.040 0.000 0.219 68 G HA3 -0.317 3.619 3.960 -0.040 0.000 0.219 68 G C 1.620 176.289 174.900 -0.386 0.000 1.135 68 G CA 1.185 46.106 45.100 -0.298 0.000 0.767 68 G HN 0.461 nan 8.290 nan 0.000 0.550 69 M N 0.783 120.064 119.600 -0.531 0.000 2.098 69 M HA -0.054 4.403 4.480 -0.040 0.000 0.262 69 M C 2.672 178.461 176.300 -0.851 0.000 1.072 69 M CA 1.744 56.548 55.300 -0.826 0.000 1.133 69 M CB -0.048 31.969 32.600 -0.972 0.000 1.344 69 M HN 0.137 nan 8.290 nan 0.000 0.414 70 V N -1.257 118.097 119.914 -0.933 0.000 2.427 70 V HA -0.141 3.956 4.120 -0.040 0.000 0.248 70 V C 2.174 177.676 176.094 -0.986 0.000 1.051 70 V CA 1.841 63.569 62.300 -0.954 0.000 1.048 70 V CB -2.014 29.108 31.823 -1.168 0.000 0.666 70 V HN 0.690 nan 8.190 nan 0.000 0.456 71 S N 0.439 115.381 115.700 -1.264 0.000 2.607 71 S HA 0.025 4.471 4.470 -0.040 0.000 0.224 71 S C 1.231 175.512 174.600 -0.532 0.000 0.969 71 S CA 0.549 57.923 58.200 -1.376 0.000 0.927 71 S CB -0.668 61.432 63.200 -1.833 0.000 0.772 71 S HN 0.712 nan 8.310 nan 0.000 0.533 72 S N 1.155 116.635 115.700 -0.368 0.000 2.563 72 S HA 0.146 4.592 4.470 -0.040 0.000 0.284 72 S C 0.970 175.564 174.600 -0.010 0.000 1.331 72 S CA -0.411 57.737 58.200 -0.087 0.000 1.047 72 S CB 0.733 64.006 63.200 0.121 0.000 0.859 72 S HN 0.517 nan 8.310 nan 0.000 0.514 73 K N 1.988 122.414 120.400 0.043 0.000 2.362 73 K HA -0.002 4.294 4.320 -0.040 0.000 0.200 73 K C 1.642 178.301 176.600 0.099 0.000 1.046 73 K CA 0.979 57.306 56.287 0.067 0.000 0.952 73 K CB -0.043 32.489 32.500 0.054 0.000 0.753 73 K HN 0.704 nan 8.250 nan 0.000 0.466 74 Q N -0.496 119.385 119.800 0.135 0.000 2.360 74 Q HA 0.037 4.353 4.340 -0.040 0.000 0.202 74 Q C 0.649 176.811 176.000 0.270 0.000 0.915 74 Q CA -0.074 55.836 55.803 0.179 0.000 0.943 74 Q CB 0.866 29.706 28.738 0.169 0.000 1.064 74 Q HN 0.053 nan 8.270 nan 0.000 0.511 75 V N -0.978 119.063 119.914 0.213 0.000 5.812 75 V HA 0.077 4.173 4.120 -0.040 0.000 0.138 75 V C 1.098 177.342 176.094 0.251 0.000 1.053 75 V CA -0.360 62.071 62.300 0.217 0.000 1.322 75 V CB -0.083 31.673 31.823 -0.111 0.000 2.412 75 V HN 0.095 nan 8.190 nan 0.000 0.316 76 L N 0.799 122.059 121.223 0.062 0.000 2.592 76 L HA 0.253 4.569 4.340 -0.040 0.000 0.227 76 L C 2.200 179.214 176.870 0.240 0.000 1.127 76 L CA 0.923 55.863 54.840 0.166 0.000 0.884 76 L CB -0.490 41.634 42.059 0.108 0.000 1.065 76 L HN 0.717 nan 8.230 nan 0.000 0.457 77 G N -0.822 108.061 108.800 0.138 0.000 2.484 77 G HA2 -0.202 3.735 3.960 -0.040 0.000 0.218 77 G HA3 -0.202 3.735 3.960 -0.040 0.000 0.218 77 G C 0.528 175.531 174.900 0.170 0.000 1.130 77 G CA -0.066 45.161 45.100 0.212 0.000 0.784 77 G HN 0.242 nan 8.290 nan 0.000 0.543 78 D N 1.167 121.649 120.400 0.136 0.000 2.412 78 D HA 0.065 4.681 4.640 -0.040 0.000 0.257 78 D C -0.715 175.646 176.300 0.102 0.000 1.217 78 D CA -2.022 52.042 54.000 0.107 0.000 0.897 78 D CB 1.641 42.500 40.800 0.098 0.000 1.132 78 D HN 0.117 nan 8.370 nan 0.000 0.493 79 P HA -0.121 nan 4.420 nan 0.000 0.225 79 P C 0.896 178.223 177.300 0.045 0.000 1.148 79 P CA 0.979 64.109 63.100 0.049 0.000 0.779 79 P CB -0.010 31.706 31.700 0.028 0.000 0.780 80 T N -3.657 110.942 114.554 0.074 0.000 3.107 80 T HA 0.157 4.483 4.350 -0.040 0.000 0.249 80 T C 0.606 175.433 174.700 0.213 0.000 1.096 80 T CA -0.293 61.882 62.100 0.125 0.000 1.012 80 T CB -0.495 68.445 68.868 0.118 0.000 0.977 80 T HN -0.070 nan 8.240 nan 0.000 0.527 81 L N 2.442 123.755 121.223 0.149 0.000 2.272 81 L HA 0.603 4.919 4.340 -0.040 0.000 0.289 81 L C -0.613 176.349 176.870 0.153 0.000 1.032 81 L CA -0.707 54.218 54.840 0.143 0.000 0.810 81 L CB 0.915 43.038 42.059 0.106 0.000 1.205 81 L HN -0.075 nan 8.230 nan 0.000 0.422 82 R N 2.965 123.566 120.500 0.168 0.000 2.589 82 R HA 0.769 5.085 4.340 -0.040 0.000 0.293 82 R C -0.540 175.784 176.300 0.039 0.000 0.963 82 R CA -0.341 55.833 56.100 0.123 0.000 0.905 82 R CB 1.868 32.285 30.300 0.195 0.000 1.144 82 R HN 0.855 nan 8.270 nan 0.000 0.459 83 T N -1.654 112.892 114.554 -0.013 0.000 2.841 83 T HA 0.439 4.766 4.350 -0.040 0.000 0.296 83 T C -0.903 173.708 174.700 -0.148 0.000 1.166 83 T CA -0.886 61.115 62.100 -0.166 0.000 1.007 83 T CB 2.461 71.259 68.868 -0.117 0.000 1.253 83 T HN 0.399 nan 8.240 nan 0.000 0.511 84 Q N 0.652 120.278 119.800 -0.289 0.000 2.483 84 Q HA 0.249 4.565 4.340 -0.040 0.000 0.245 84 Q C -1.626 174.224 176.000 -0.249 0.000 0.902 84 Q CA -0.491 55.212 55.803 -0.167 0.000 0.767 84 Q CB 0.791 29.445 28.738 -0.140 0.000 1.341 84 Q HN 0.893 nan 8.270 nan 0.000 0.453 85 H N 3.183 122.198 119.070 -0.091 0.000 2.923 85 H HA 0.159 4.691 4.556 -0.040 0.000 0.251 85 H C -0.946 174.386 175.328 0.006 0.000 1.741 85 H CA 0.057 56.056 56.048 -0.081 0.000 1.387 85 H CB -0.322 29.283 29.762 -0.262 0.000 1.740 85 H HN 0.359 nan 8.280 nan 0.000 0.544 86 F N 2.490 122.379 119.950 -0.101 0.000 2.502 86 F HA 0.163 4.666 4.527 -0.041 0.000 0.371 86 F C 0.078 175.871 175.800 -0.013 0.000 1.083 86 F CA -0.692 57.268 58.000 -0.066 0.000 1.174 86 F CB -0.012 38.930 39.000 -0.098 0.000 1.096 86 F HN 0.309 nan 8.300 nan 0.000 0.545 87 I N 6.040 126.413 120.570 -0.328 0.000 2.342 87 I HA 0.354 4.500 4.170 -0.040 0.000 0.291 87 I C 0.830 176.763 176.117 -0.306 0.000 1.010 87 I CA 0.027 61.196 61.300 -0.218 0.000 1.308 87 I CB 0.752 38.647 38.000 -0.175 0.000 1.400 87 I HN 0.702 nan 8.210 nan 0.000 0.488 88 G N 3.849 112.582 108.800 -0.111 0.000 3.310 88 G HA2 0.506 4.443 3.960 -0.040 0.000 0.176 88 G HA3 0.506 4.443 3.960 -0.040 0.000 0.176 88 G C 0.217 175.109 174.900 -0.014 0.000 1.307 88 G CA -0.497 44.570 45.100 -0.055 0.000 0.935 88 G HN 0.715 nan 8.290 nan 0.000 0.628 89 G N -0.764 108.042 108.800 0.010 0.000 2.391 89 G HA2 0.428 4.364 3.960 -0.040 0.000 0.234 89 G HA3 0.428 4.364 3.960 -0.040 0.000 0.234 89 G C -0.434 174.449 174.900 -0.029 0.000 1.284 89 G CA 0.628 45.730 45.100 0.002 0.000 0.873 89 G HN 0.538 nan 8.290 nan 0.000 0.549 90 T N 1.040 115.558 114.554 -0.059 0.000 2.916 90 T HA 0.679 5.005 4.350 -0.040 0.000 0.305 90 T C -0.246 174.280 174.700 -0.290 0.000 1.119 90 T CA -0.733 61.235 62.100 -0.221 0.000 1.008 90 T CB 1.951 70.707 68.868 -0.187 0.000 1.129 90 T HN 0.941 nan 8.240 nan 0.000 0.480 91 R N 0.568 120.781 120.500 -0.479 0.000 2.698 91 R HA 0.714 5.030 4.340 -0.040 0.000 0.275 91 R C -2.007 173.992 176.300 -0.501 0.000 1.001 91 R CA -1.058 54.848 56.100 -0.323 0.000 0.896 91 R CB 1.504 31.728 30.300 -0.126 0.000 1.218 91 R HN 0.543 nan 8.270 nan 0.000 0.462 92 W N 0.784 122.095 121.300 0.019 0.000 2.639 92 W HA 0.515 5.151 4.660 -0.040 0.000 0.347 92 W C -0.342 176.187 176.519 0.018 0.000 1.067 92 W CA -0.631 56.706 57.345 -0.014 0.000 1.218 92 W CB 1.950 31.385 29.460 -0.042 0.000 1.393 92 W HN 0.560 nan 8.180 nan 0.000 0.557 93 E N 1.773 122.124 120.200 0.252 0.000 2.260 93 E HA 0.184 4.510 4.350 -0.040 0.000 0.266 93 E C -1.136 175.553 176.600 0.148 0.000 0.887 93 E CA -0.964 55.542 56.400 0.176 0.000 0.777 93 E CB 1.386 31.193 29.700 0.179 0.000 1.205 93 E HN 0.324 nan 8.360 nan 0.000 0.414 94 K N 3.683 124.157 120.400 0.123 0.000 2.316 94 K HA 0.173 4.469 4.320 -0.040 0.000 0.289 94 K C 0.317 176.991 176.600 0.122 0.000 1.070 94 K CA -0.181 56.175 56.287 0.115 0.000 0.928 94 K CB 0.845 33.403 32.500 0.096 0.000 1.039 94 K HN 0.320 nan 8.250 nan 0.000 0.480 95 V N 2.463 122.464 119.914 0.145 0.000 2.426 95 V HA -0.063 4.033 4.120 -0.040 0.000 0.242 95 V C 0.635 176.801 176.094 0.120 0.000 1.036 95 V CA 1.443 63.825 62.300 0.136 0.000 1.044 95 V CB 0.132 32.052 31.823 0.162 0.000 0.688 95 V HN 0.967 nan 8.190 nan 0.000 0.462 96 S N -1.557 114.226 115.700 0.139 0.000 2.790 96 S HA 0.367 4.813 4.470 -0.040 0.000 0.292 96 S C 0.539 175.225 174.600 0.142 0.000 1.197 96 S CA 0.088 58.358 58.200 0.115 0.000 0.851 96 S CB 1.856 65.111 63.200 0.091 0.000 1.217 96 S HN 0.129 nan 8.310 nan 0.000 0.526 97 E N 1.030 121.293 120.200 0.105 0.000 2.160 97 E HA -0.182 4.144 4.350 -0.040 0.000 0.195 97 E C 0.776 177.450 176.600 0.122 0.000 0.991 97 E CA 2.081 58.543 56.400 0.103 0.000 0.810 97 E CB -0.111 29.619 29.700 0.050 0.000 0.742 97 E HN 0.680 nan 8.360 nan 0.000 0.466 98 D N -0.885 119.574 120.400 0.097 0.000 2.513 98 D HA 0.056 4.672 4.640 -0.040 0.000 0.222 98 D C -0.333 176.078 176.300 0.184 0.000 1.210 98 D CA -0.187 53.818 54.000 0.007 0.000 0.825 98 D CB 0.044 40.791 40.800 -0.089 0.000 1.037 98 D HN 0.173 nan 8.370 nan 0.000 0.506 99 E N 0.449 120.845 120.200 0.328 0.000 2.246 99 E HA 0.511 4.837 4.350 -0.040 0.000 0.266 99 E C -1.797 175.022 176.600 0.364 0.000 0.880 99 E CA -0.744 55.872 56.400 0.359 0.000 0.762 99 E CB 2.301 32.126 29.700 0.208 0.000 1.180 99 E HN -0.129 nan 8.360 nan 0.000 0.416 100 V N 5.397 125.537 119.914 0.376 0.000 2.841 100 V HA 0.485 4.581 4.120 -0.040 0.000 0.310 100 V C -0.407 175.842 176.094 0.258 0.000 1.090 100 V CA -0.714 61.715 62.300 0.216 0.000 0.930 100 V CB 1.992 33.759 31.823 -0.092 0.000 1.014 100 V HN 0.720 nan 8.190 nan 0.000 0.425 101 I N 2.556 123.208 120.570 0.137 0.000 2.441 101 I HA 0.713 4.859 4.170 -0.040 0.000 0.295 101 I C 0.536 176.570 176.117 -0.138 0.000 0.994 101 I CA -0.309 60.919 61.300 -0.120 0.000 1.144 101 I CB 2.035 39.853 38.000 -0.302 0.000 1.314 101 I HN 0.752 nan 8.210 nan 0.000 0.445 102 G N 4.943 113.544 108.800 -0.331 0.000 2.513 102 G HA2 0.591 4.527 3.960 -0.040 0.000 0.317 102 G HA3 0.591 4.527 3.960 -0.040 0.000 0.317 102 G C -1.714 172.435 174.900 -1.252 0.000 1.277 102 G CA -0.258 44.390 45.100 -0.752 0.000 0.955 102 G HN 0.366 nan 8.290 nan 0.000 0.484 103 Y N 2.212 121.886 120.300 -1.044 0.000 2.334 103 Y HA 0.406 4.933 4.550 -0.039 0.000 0.336 103 Y C 0.349 175.701 175.900 -0.912 0.000 0.960 103 Y CA -0.631 56.997 58.100 -0.786 0.000 1.164 103 Y CB 1.342 39.522 38.460 -0.466 0.000 1.155 103 Y HN 0.416 nan 8.280 nan 0.000 0.478 104 H N 2.650 121.535 119.070 -0.308 0.000 2.538 104 H HA 0.307 4.839 4.556 -0.040 0.000 0.353 104 H C -0.798 174.442 175.328 -0.147 0.000 1.109 104 H CA -0.970 54.914 56.048 -0.274 0.000 1.192 104 H CB 1.704 31.246 29.762 -0.366 0.000 1.555 104 H HN 0.642 nan 8.280 nan 0.000 0.518 105 Q N 1.997 121.812 119.800 0.026 0.000 2.288 105 Q HA 0.356 4.672 4.340 -0.040 0.000 0.254 105 Q C -0.718 175.312 176.000 0.050 0.000 0.932 105 Q CA -0.527 55.297 55.803 0.034 0.000 0.902 105 Q CB 1.353 30.112 28.738 0.035 0.000 1.203 105 Q HN 0.255 nan 8.270 nan 0.000 0.415 106 L N 2.272 123.527 121.223 0.053 0.000 2.408 106 L HA 0.461 4.778 4.340 -0.040 0.000 0.268 106 L C -0.771 176.099 176.870 -0.000 0.000 0.986 106 L CA -0.224 54.652 54.840 0.060 0.000 0.820 106 L CB 2.012 44.134 42.059 0.106 0.000 1.303 106 L HN 0.463 nan 8.230 nan 0.000 0.411 107 R N 3.225 123.726 120.500 0.001 0.000 2.435 107 R HA 0.652 4.968 4.340 -0.040 0.000 0.308 107 R C -1.981 174.197 176.300 -0.204 0.000 0.975 107 R CA -0.418 55.590 56.100 -0.152 0.000 0.867 107 R CB 1.567 31.828 30.300 -0.064 0.000 1.171 107 R HN 0.421 nan 8.270 nan 0.000 0.470 108 V N 7.052 126.763 119.914 -0.338 0.000 2.266 108 V HA 0.334 4.430 4.120 -0.040 0.000 0.271 108 V C -2.041 173.813 176.094 -0.399 0.000 1.032 108 V CA -1.697 60.361 62.300 -0.402 0.000 0.806 108 V CB 1.182 32.756 31.823 -0.416 0.000 1.052 108 V HN 0.658 nan 8.190 nan 0.000 0.449 109 P HA 0.336 nan 4.420 nan 0.000 0.275 109 P C -0.958 176.210 177.300 -0.221 0.000 1.227 109 P CA -0.023 62.851 63.100 -0.377 0.000 0.781 109 P CB 0.908 32.156 31.700 -0.753 0.000 0.906 110 H N 0.383 119.592 119.070 0.231 0.000 2.600 110 H HA 0.543 5.075 4.556 -0.040 0.000 0.357 110 H C -0.309 175.051 175.328 0.054 0.000 1.106 110 H CA -0.432 55.675 56.048 0.098 0.000 1.193 110 H CB 2.091 31.904 29.762 0.086 0.000 1.594 110 H HN 0.344 nan 8.280 nan 0.000 0.526 111 Q N 2.432 122.275 119.800 0.071 0.000 2.269 111 Q HA 0.374 4.690 4.340 -0.040 0.000 0.263 111 Q C -1.110 174.783 176.000 -0.180 0.000 0.983 111 Q CA -0.877 54.860 55.803 -0.109 0.000 0.777 111 Q CB 1.272 29.907 28.738 -0.171 0.000 1.273 111 Q HN 0.523 nan 8.270 nan 0.000 0.440 112 R N 2.547 122.908 120.500 -0.231 0.000 2.428 112 R HA 0.419 4.735 4.340 -0.040 0.000 0.294 112 R C -1.152 174.976 176.300 -0.286 0.000 1.000 112 R CA -0.336 55.673 56.100 -0.153 0.000 0.960 112 R CB 1.024 31.261 30.300 -0.104 0.000 1.076 112 R HN 0.561 nan 8.270 nan 0.000 0.475 113 Y N 0.405 120.689 120.300 -0.027 0.000 2.509 113 Y HA 0.187 4.712 4.550 -0.041 0.000 0.341 113 Y C 1.412 177.299 175.900 -0.022 0.000 1.038 113 Y CA -0.692 57.393 58.100 -0.025 0.000 1.089 113 Y CB 1.703 40.151 38.460 -0.020 0.000 1.241 113 Y HN 0.492 nan 8.280 nan 0.000 0.468 114 K N 0.354 120.837 120.400 0.138 0.000 2.097 114 K HA -0.137 4.160 4.320 -0.040 0.000 0.206 114 K C -0.530 176.111 176.600 0.068 0.000 1.049 114 K CA 2.051 58.380 56.287 0.071 0.000 0.933 114 K CB 0.061 32.589 32.500 0.047 0.000 0.717 114 K HN 0.903 nan 8.250 nan 0.000 0.442 115 D N -3.061 117.388 120.400 0.081 0.000 2.759 115 D HA -0.020 4.596 4.640 -0.040 0.000 0.321 115 D C 0.451 176.755 176.300 0.005 0.000 1.267 115 D CA -0.217 53.806 54.000 0.038 0.000 0.933 115 D CB 0.661 41.471 40.800 0.018 0.000 1.431 115 D HN -0.028 nan 8.370 nan 0.000 0.504 116 T N -3.324 111.215 114.554 -0.025 0.000 3.035 116 T HA -0.062 4.264 4.350 -0.040 0.000 0.268 116 T C 1.534 176.166 174.700 -0.113 0.000 1.109 116 T CA 1.552 63.610 62.100 -0.070 0.000 1.119 116 T CB -1.025 67.815 68.868 -0.047 0.000 0.900 116 T HN 0.613 nan 8.240 nan 0.000 0.503 117 T N 0.387 114.891 114.554 -0.083 0.000 3.113 117 T HA 0.144 4.470 4.350 -0.040 0.000 0.263 117 T C 1.234 175.849 174.700 -0.142 0.000 1.143 117 T CA 0.178 62.225 62.100 -0.089 0.000 1.090 117 T CB -0.879 67.962 68.868 -0.046 0.000 0.922 117 T HN 0.435 nan 8.240 nan 0.000 0.521 118 M N -0.521 118.948 119.600 -0.219 0.000 2.393 118 M HA -0.236 4.220 4.480 -0.040 0.000 0.201 118 M C 0.670 176.938 176.300 -0.052 0.000 0.403 118 M CA 0.608 55.649 55.300 -0.432 0.000 0.471 118 M CB -1.289 30.746 32.600 -0.941 0.000 1.669 118 M HN 0.212 nan 8.290 nan 0.000 0.864 119 K N 0.842 121.269 120.400 0.044 0.000 2.186 119 K HA 0.161 4.457 4.320 -0.040 0.000 0.202 119 K C 0.485 177.160 176.600 0.124 0.000 1.052 119 K CA 1.114 57.444 56.287 0.072 0.000 0.965 119 K CB 0.357 32.876 32.500 0.031 0.000 0.746 119 K HN 0.519 nan 8.250 nan 0.000 0.457 120 E N 0.303 120.600 120.200 0.161 0.000 2.210 120 E HA 0.249 4.575 4.350 -0.040 0.000 0.266 120 E C -1.184 175.461 176.600 0.075 0.000 0.883 120 E CA -0.649 55.811 56.400 0.100 0.000 0.761 120 E CB 2.553 32.281 29.700 0.047 0.000 1.156 120 E HN -0.249 nan 8.360 nan 0.000 0.412 121 V N 2.645 122.516 119.914 -0.072 0.000 2.432 121 V HA 0.080 4.176 4.120 -0.040 0.000 0.275 121 V C 1.248 177.238 176.094 -0.174 0.000 1.043 121 V CA 0.101 62.239 62.300 -0.270 0.000 0.925 121 V CB 1.142 32.772 31.823 -0.321 0.000 0.985 121 V HN 0.916 nan 8.190 nan 0.000 0.466 122 T N 0.895 115.343 114.554 -0.178 0.000 2.990 122 T HA 0.407 4.733 4.350 -0.040 0.000 0.249 122 T C 0.251 174.873 174.700 -0.130 0.000 1.039 122 T CA 0.105 62.135 62.100 -0.117 0.000 1.036 122 T CB 0.430 69.255 68.868 -0.071 0.000 0.994 122 T HN 0.433 nan 8.240 nan 0.000 0.489 123 M N 0.250 119.745 119.600 -0.175 0.000 2.523 123 M HA 0.468 4.925 4.480 -0.040 0.000 0.287 123 M C -2.344 173.837 176.300 -0.198 0.000 1.160 123 M CA -0.558 54.645 55.300 -0.160 0.000 0.902 123 M CB 2.432 34.955 32.600 -0.129 0.000 1.752 123 M HN -0.060 nan 8.290 nan 0.000 0.504 124 K N 0.996 121.279 120.400 -0.195 0.000 2.464 124 K HA 0.827 5.123 4.320 -0.040 0.000 0.253 124 K C -0.999 175.547 176.600 -0.090 0.000 0.933 124 K CA -0.856 55.296 56.287 -0.226 0.000 0.801 124 K CB 2.621 34.791 32.500 -0.549 0.000 1.271 124 K HN 0.803 nan 8.250 nan 0.000 0.430 125 G N 2.157 110.968 108.800 0.020 0.000 2.413 125 G HA2 0.290 4.226 3.960 -0.040 0.000 0.285 125 G HA3 0.290 4.226 3.960 -0.040 0.000 0.285 125 G C -1.739 173.416 174.900 0.425 0.000 1.337 125 G CA -0.509 44.718 45.100 0.212 0.000 1.324 125 G HN 0.645 nan 8.290 nan 0.000 0.611 126 H N 1.227 120.431 119.070 0.223 0.000 2.551 126 H HA 0.637 5.169 4.556 -0.040 0.000 0.321 126 H C 0.334 175.346 175.328 -0.528 0.000 1.028 126 H CA -0.607 55.389 56.048 -0.086 0.000 1.215 126 H CB 2.069 31.783 29.762 -0.080 0.000 1.414 126 H HN 0.715 nan 8.280 nan 0.000 0.480 127 A N 3.007 125.417 122.820 -0.683 0.000 2.303 127 A HA 0.405 4.701 4.320 -0.040 0.000 0.317 127 A C -0.849 176.145 177.584 -0.984 0.000 1.149 127 A CA -0.674 50.765 52.037 -0.998 0.000 0.822 127 A CB 0.257 18.422 19.000 -1.393 0.000 1.131 127 A HN 0.813 nan 8.150 nan 0.000 0.493 128 H N 0.323 119.052 119.070 -0.569 0.000 2.646 128 H HA 0.621 5.153 4.556 -0.039 0.000 0.328 128 H C -0.173 175.001 175.328 -0.257 0.000 0.998 128 H CA 0.018 55.779 56.048 -0.478 0.000 1.225 128 H CB 1.702 30.944 29.762 -0.866 0.000 1.457 128 H HN 0.610 nan 8.280 nan 0.000 0.505 129 S N 2.049 117.712 115.700 -0.062 0.000 2.632 129 S HA 0.846 5.292 4.470 -0.040 0.000 0.289 129 S C -1.161 173.463 174.600 0.041 0.000 1.115 129 S CA -0.614 57.589 58.200 0.005 0.000 0.889 129 S CB 1.138 64.340 63.200 0.004 0.000 1.116 129 S HN 0.733 nan 8.310 nan 0.000 0.486 130 A N 3.124 125.977 122.820 0.055 0.000 2.360 130 A HA 0.535 4.831 4.320 -0.040 0.000 0.309 130 A C -0.510 177.094 177.584 0.035 0.000 1.311 130 A CA -0.694 51.368 52.037 0.042 0.000 0.805 130 A CB 0.070 19.100 19.000 0.049 0.000 1.144 130 A HN 0.817 nan 8.150 nan 0.000 0.486 131 N N 1.873 120.567 118.700 -0.010 0.000 2.456 131 N HA 0.426 5.143 4.740 -0.040 0.000 0.288 131 N C -1.173 174.182 175.510 -0.258 0.000 1.059 131 N CA -0.333 52.681 53.050 -0.060 0.000 0.946 131 N CB 1.828 40.280 38.487 -0.058 0.000 1.150 131 N HN 0.669 nan 8.380 nan 0.000 0.479 132 L N 3.478 124.541 121.223 -0.267 0.000 2.287 132 L HA 0.389 4.705 4.340 -0.040 0.000 0.287 132 L C -0.878 175.645 176.870 -0.578 0.000 1.022 132 L CA -0.577 53.900 54.840 -0.605 0.000 0.814 132 L CB 0.588 42.284 42.059 -0.606 0.000 1.217 132 L HN 0.594 nan 8.230 nan 0.000 0.420 133 H N 4.130 122.700 119.070 -0.834 0.000 2.524 133 H HA 0.355 4.888 4.556 -0.039 0.000 0.353 133 H C -1.307 173.342 175.328 -1.131 0.000 1.136 133 H CA -0.910 54.585 56.048 -0.922 0.000 1.193 133 H CB 1.785 31.133 29.762 -0.690 0.000 1.558 133 H HN 0.527 nan 8.280 nan 0.000 0.515 134 W N 2.950 123.757 121.300 -0.821 0.000 2.429 134 W HA 0.223 4.859 4.660 -0.041 0.000 0.314 134 W C -1.206 174.829 176.519 -0.808 0.000 1.062 134 W CA -0.628 56.349 57.345 -0.613 0.000 1.211 134 W CB 0.899 30.104 29.460 -0.425 0.000 1.305 134 W HN 0.558 nan 8.180 nan 0.000 0.476 135 Y N 1.758 122.132 120.300 0.124 0.000 2.376 135 Y HA 0.360 4.887 4.550 -0.038 0.000 0.340 135 Y C 0.148 176.272 175.900 0.373 0.000 0.965 135 Y CA -1.006 57.218 58.100 0.207 0.000 1.078 135 Y CB 2.050 40.634 38.460 0.207 0.000 1.193 135 Y HN 0.186 nan 8.280 nan 0.000 0.452 136 K N 2.929 123.598 120.400 0.449 0.000 2.345 136 K HA 0.365 4.661 4.320 -0.040 0.000 0.255 136 K C -1.085 175.549 176.600 0.056 0.000 0.934 136 K CA -0.955 55.485 56.287 0.254 0.000 0.801 136 K CB 1.277 33.829 32.500 0.087 0.000 1.137 136 K HN 0.624 nan 8.250 nan 0.000 0.424 137 K N 5.885 126.067 120.400 -0.363 0.000 2.284 137 K HA 0.262 4.558 4.320 -0.040 0.000 0.287 137 K C -0.966 175.416 176.600 -0.364 0.000 1.081 137 K CA -0.301 55.517 56.287 -0.783 0.000 0.910 137 K CB 0.329 32.014 32.500 -1.359 0.000 1.088 137 K HN 0.529 nan 8.250 nan 0.000 0.478 138 I N 4.228 124.652 120.570 -0.243 0.000 2.410 138 I HA 0.110 4.256 4.170 -0.040 0.000 0.286 138 I C -0.339 175.699 176.117 -0.132 0.000 1.009 138 I CA -0.581 60.634 61.300 -0.141 0.000 1.111 138 I CB 1.679 39.637 38.000 -0.070 0.000 1.262 138 I HN 0.734 nan 8.210 nan 0.000 0.443 139 D N 5.166 125.495 120.400 -0.119 0.000 2.870 139 D HA -0.177 4.439 4.640 -0.040 0.000 0.228 139 D C 1.094 177.324 176.300 -0.117 0.000 1.147 139 D CA 1.612 55.554 54.000 -0.095 0.000 0.757 139 D CB -0.801 39.963 40.800 -0.061 0.000 1.091 139 D HN 1.174 nan 8.370 nan 0.000 0.429 140 G N -1.865 106.827 108.800 -0.180 0.000 2.148 140 G HA2 -0.274 3.662 3.960 -0.040 0.000 0.254 140 G HA3 -0.274 3.662 3.960 -0.040 0.000 0.254 140 G C 0.241 175.002 174.900 -0.232 0.000 0.981 140 G CA 0.386 45.364 45.100 -0.203 0.000 0.670 140 G HN 0.644 nan 8.290 nan 0.000 0.528 141 V N -0.223 119.545 119.914 -0.244 0.000 2.588 141 V HA 0.609 4.705 4.120 -0.040 0.000 0.304 141 V C 0.080 176.050 176.094 -0.207 0.000 1.042 141 V CA -1.156 61.045 62.300 -0.164 0.000 0.877 141 V CB 1.421 33.213 31.823 -0.051 0.000 0.996 141 V HN 0.312 nan 8.190 nan 0.000 0.425 142 W N 4.624 125.922 121.300 -0.003 0.000 2.253 142 W HA 0.435 5.070 4.660 -0.041 0.000 0.322 142 W C 0.507 177.080 176.519 0.092 0.000 1.342 142 W CA -0.096 57.264 57.345 0.026 0.000 1.218 142 W CB 0.632 30.064 29.460 -0.047 0.000 1.205 142 W HN 0.271 nan 8.180 nan 0.000 0.551 143 K N 3.543 124.171 120.400 0.379 0.000 2.385 143 K HA 0.326 4.622 4.320 -0.040 0.000 0.248 143 K C -1.227 175.614 176.600 0.402 0.000 0.955 143 K CA -1.390 55.090 56.287 0.321 0.000 0.816 143 K CB 1.933 34.538 32.500 0.174 0.000 1.250 143 K HN 0.338 nan 8.250 nan 0.000 0.434 144 F N 1.802 121.866 119.950 0.190 0.000 2.462 144 F HA 0.169 4.671 4.527 -0.042 0.000 0.360 144 F C 0.824 176.558 175.800 -0.110 0.000 1.134 144 F CA 0.012 58.013 58.000 0.002 0.000 1.148 144 F CB 0.521 39.484 39.000 -0.061 0.000 1.147 144 F HN 0.678 nan 8.300 nan 0.000 0.550 145 A N 4.470 127.013 122.820 -0.461 0.000 2.275 145 A HA 0.625 4.921 4.320 -0.040 0.000 0.212 145 A C 0.937 178.229 177.584 -0.486 0.000 1.201 145 A CA 0.582 52.418 52.037 -0.336 0.000 0.843 145 A CB -0.806 18.104 19.000 -0.150 0.000 0.873 145 A HN 1.238 nan 8.150 nan 0.000 0.492 146 G N -1.282 106.926 108.800 -0.987 0.000 2.369 146 G HA2 0.469 4.405 3.960 -0.040 0.000 0.307 146 G HA3 0.469 4.405 3.960 -0.040 0.000 0.307 146 G C -1.157 173.381 174.900 -0.603 0.000 1.327 146 G CA -0.300 44.436 45.100 -0.607 0.000 0.963 146 G HN 1.299 nan 8.290 nan 0.000 0.590 147 L N -2.970 118.222 121.223 -0.051 0.000 2.671 147 L HA 0.972 5.288 4.340 -0.040 0.000 0.259 147 L C -1.231 175.785 176.870 0.243 0.000 1.021 147 L CA -1.186 53.647 54.840 -0.011 0.000 0.871 147 L CB 2.488 44.542 42.059 -0.008 0.000 1.472 147 L HN 0.803 nan 8.230 nan 0.000 0.410 148 K N 2.158 122.635 120.400 0.129 0.000 2.705 148 K HA 0.561 4.857 4.320 -0.040 0.000 0.238 148 K C -2.842 173.873 176.600 0.192 0.000 0.996 148 K CA -1.395 55.022 56.287 0.218 0.000 1.007 148 K CB 1.992 34.576 32.500 0.140 0.000 1.206 148 K HN 0.437 nan 8.250 nan 0.000 0.488 149 P HA 0.141 nan 4.420 nan 0.000 0.275 149 P C -1.233 176.175 177.300 0.181 0.000 1.228 149 P CA -0.233 62.998 63.100 0.217 0.000 0.786 149 P CB 0.761 32.586 31.700 0.208 0.000 0.927 150 D N 2.441 122.924 120.400 0.138 0.000 2.378 150 D HA 0.237 4.853 4.640 -0.040 0.000 0.265 150 D C -0.735 175.637 176.300 0.120 0.000 1.229 150 D CA -0.281 53.801 54.000 0.138 0.000 0.914 150 D CB -0.164 40.708 40.800 0.120 0.000 1.140 150 D HN 0.159 nan 8.370 nan 0.000 0.516 151 I N 3.924 124.572 120.570 0.130 0.000 2.347 151 I HA 0.150 4.297 4.170 -0.040 0.000 0.294 151 I C 1.474 177.686 176.117 0.157 0.000 1.090 151 I CA -0.390 60.967 61.300 0.094 0.000 1.314 151 I CB 0.891 38.946 38.000 0.093 0.000 1.423 151 I HN 0.139 nan 8.210 nan 0.000 0.503 152 R N 6.451 127.048 120.500 0.162 0.000 2.073 152 R HA 0.025 4.341 4.340 -0.040 0.000 0.229 152 R C -0.243 176.307 176.300 0.417 0.000 1.120 152 R CA 1.341 57.606 56.100 0.276 0.000 0.967 152 R CB 0.146 30.653 30.300 0.345 0.000 0.862 152 R HN 0.793 nan 8.270 nan 0.000 0.436 153 W N -2.880 118.506 121.300 0.144 0.000 3.057 153 W HA 0.615 5.251 4.660 -0.039 0.000 0.328 153 W C -0.998 175.671 176.519 0.249 0.000 1.232 153 W CA -1.067 56.376 57.345 0.163 0.000 1.187 153 W CB 0.238 29.753 29.460 0.092 0.000 1.417 153 W HN 0.027 nan 8.180 nan 0.000 0.569 154 G N 0.438 109.480 108.800 0.403 0.000 2.533 154 G HA2 0.515 4.451 3.960 -0.040 0.000 0.304 154 G HA3 0.515 4.451 3.960 -0.040 0.000 0.304 154 G C -1.867 173.230 174.900 0.329 0.000 1.263 154 G CA -0.748 44.460 45.100 0.180 0.000 0.964 154 G HN 0.558 nan 8.290 nan 0.000 0.479 155 E N 0.167 120.464 120.200 0.161 0.000 2.214 155 E HA 0.601 4.927 4.350 -0.040 0.000 0.274 155 E C -0.104 176.460 176.600 -0.060 0.000 0.977 155 E CA -0.413 56.006 56.400 0.032 0.000 0.827 155 E CB 0.906 30.591 29.700 -0.026 0.000 1.130 155 E HN 0.345 nan 8.360 nan 0.000 0.394 156 F N 0.966 120.951 119.950 0.058 0.000 2.183 156 F HA -0.342 4.161 4.527 -0.040 0.000 0.318 156 F C 0.401 176.218 175.800 0.028 0.000 0.287 156 F CA 1.111 59.100 58.000 -0.018 0.000 0.912 156 F CB -0.851 38.047 39.000 -0.169 0.000 4.135 156 F HN 0.582 nan 8.300 nan 0.000 0.137 157 D N 0.598 121.140 120.400 0.237 0.000 2.930 157 D HA 0.210 4.827 4.640 -0.040 0.000 0.304 157 D C 0.945 177.308 176.300 0.104 0.000 1.298 157 D CA -0.157 53.921 54.000 0.130 0.000 0.949 157 D CB -0.369 40.465 40.800 0.058 0.000 1.013 157 D HN 0.295 nan 8.370 nan 0.000 0.510 158 F N 1.743 121.716 119.950 0.038 0.000 2.171 158 F HA -0.171 4.333 4.527 -0.037 0.000 0.300 158 F C 1.635 177.449 175.800 0.023 0.000 1.090 158 F CA 1.309 59.308 58.000 -0.002 0.000 1.293 158 F CB 0.204 39.225 39.000 0.034 0.000 1.013 158 F HN 0.033 nan 8.300 nan 0.000 0.486 159 D N 0.113 120.461 120.400 -0.086 0.000 2.265 159 D HA -0.171 4.446 4.640 -0.040 0.000 0.208 159 D C 1.717 177.918 176.300 -0.165 0.000 0.977 159 D CA 1.003 54.928 54.000 -0.124 0.000 0.871 159 D CB -0.023 40.796 40.800 0.033 0.000 0.925 159 D HN 0.469 nan 8.370 nan 0.000 0.485 160 R N -0.155 120.248 120.500 -0.162 0.000 2.362 160 R HA 0.127 4.443 4.340 -0.040 0.000 0.227 160 R C 1.921 178.094 176.300 -0.212 0.000 0.905 160 R CA -0.318 55.699 56.100 -0.138 0.000 1.067 160 R CB 0.525 30.775 30.300 -0.082 0.000 1.078 160 R HN 0.129 nan 8.270 nan 0.000 0.516 161 I N 0.947 121.295 120.570 -0.370 0.000 2.127 161 I HA -0.217 3.929 4.170 -0.040 0.000 0.241 161 I C 1.026 176.786 176.117 -0.594 0.000 1.075 161 I CA 1.695 62.663 61.300 -0.554 0.000 1.334 161 I CB -0.490 36.989 38.000 -0.869 0.000 1.040 161 I HN -0.000 nan 8.210 nan 0.000 0.405 162 F N 1.124 120.964 119.950 -0.183 0.000 2.987 162 F HA 0.194 4.696 4.527 -0.043 0.000 0.302 162 F C 1.817 177.604 175.800 -0.022 0.000 1.221 162 F CA -0.404 57.572 58.000 -0.041 0.000 1.307 162 F CB -0.543 38.494 39.000 0.061 0.000 1.108 162 F HN 0.131 nan 8.300 nan 0.000 0.521 163 E N 0.781 121.005 120.200 0.039 0.000 2.023 163 E HA -0.223 4.103 4.350 -0.040 0.000 0.196 163 E C 1.153 177.780 176.600 0.045 0.000 1.003 163 E CA 2.088 58.497 56.400 0.015 0.000 0.809 163 E CB 0.161 29.847 29.700 -0.023 0.000 0.755 163 E HN 0.351 nan 8.360 nan 0.000 0.449 164 D N -0.303 120.131 120.400 0.057 0.000 2.084 164 D HA -0.107 4.509 4.640 -0.040 0.000 0.196 164 D C 1.951 178.307 176.300 0.093 0.000 0.985 164 D CA 1.411 55.444 54.000 0.054 0.000 0.826 164 D CB -0.781 40.045 40.800 0.043 0.000 0.978 164 D HN 0.402 nan 8.370 nan 0.000 0.456 165 G N 0.766 109.680 108.800 0.190 0.000 2.475 165 G HA2 -0.322 3.614 3.960 -0.040 0.000 0.220 165 G HA3 -0.322 3.614 3.960 -0.040 0.000 0.220 165 G C 1.708 176.776 174.900 0.281 0.000 1.125 165 G CA 0.832 46.106 45.100 0.290 0.000 0.755 165 G HN 0.221 nan 8.290 nan 0.000 0.565 166 R N 0.336 120.953 120.500 0.195 0.000 2.075 166 R HA -0.002 4.314 4.340 -0.040 0.000 0.232 166 R C 2.440 178.770 176.300 0.051 0.000 1.126 166 R CA 1.482 57.633 56.100 0.085 0.000 0.963 166 R CB -0.207 30.055 30.300 -0.064 0.000 0.858 166 R HN 0.463 nan 8.270 nan 0.000 0.435 167 E N -0.665 119.552 120.200 0.029 0.000 2.028 167 E HA -0.143 4.183 4.350 -0.040 0.000 0.191 167 E C 1.896 178.486 176.600 -0.017 0.000 0.988 167 E CA 1.851 58.249 56.400 -0.002 0.000 0.799 167 E CB -0.097 29.594 29.700 -0.015 0.000 0.755 167 E HN 0.374 nan 8.360 nan 0.000 0.447 168 T N 1.069 115.586 114.554 -0.061 0.000 2.555 168 T HA -0.190 4.136 4.350 -0.040 0.000 0.264 168 T C 1.674 176.216 174.700 -0.264 0.000 1.083 168 T CA 1.722 63.676 62.100 -0.242 0.000 1.179 168 T CB -0.506 68.093 68.868 -0.449 0.000 0.863 168 T HN 0.088 nan 8.240 nan 0.000 0.412 169 F N 1.063 121.080 119.950 0.112 0.000 2.335 169 F HA 0.303 4.839 4.527 0.015 0.000 0.296 169 F C 2.104 178.067 175.800 0.272 0.000 1.091 169 F CA 0.098 58.218 58.000 0.201 0.000 1.399 169 F CB -0.304 38.816 39.000 0.200 0.000 1.067 169 F HN 0.196 nan 8.300 nan 0.000 0.520 170 G N 0.731 109.739 108.800 0.348 0.000 3.515 170 G HA2 0.090 4.026 3.960 -0.040 0.000 0.288 170 G HA3 0.090 4.026 3.960 -0.040 0.000 0.288 170 G C -0.552 174.411 174.900 0.104 0.000 1.012 170 G CA -0.505 44.737 45.100 0.237 0.000 1.689 170 G HN 0.049 nan 8.290 nan 0.000 0.572 171 D N 1.933 122.388 120.400 0.091 0.000 6.435 171 D HA -0.076 4.541 4.640 -0.040 0.000 0.244 171 D C 0.714 177.018 176.300 0.007 0.000 1.568 171 D CA 1.150 55.168 54.000 0.031 0.000 1.065 171 D CB 0.568 41.379 40.800 0.018 0.000 1.497 171 D HN 0.204 nan 8.370 nan 0.000 0.866 172 K N 0.000 120.399 120.400 -0.002 0.000 2.780 172 K HA 0.000 4.296 4.320 -0.040 0.000 0.191 172 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 172 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 172 K HN 0.000 nan 8.250 nan 0.000 0.543