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 1drh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR 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 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.338 55.300 0.064 0.000 0.988 1 M CB 0.000 32.643 32.600 0.072 0.000 1.302 2 I N 1.395 122.033 120.570 0.113 0.000 2.412 2 I HA 0.677 4.846 4.170 -0.001 0.000 0.296 2 I C -0.670 175.548 176.117 0.169 0.000 0.987 2 I CA -0.690 60.691 61.300 0.134 0.000 1.180 2 I CB 2.033 40.152 38.000 0.199 0.000 1.340 2 I HN 0.694 nan 8.210 nan 0.000 0.455 3 S N 5.767 121.553 115.700 0.144 0.000 2.541 3 S HA 0.654 5.123 4.470 -0.001 0.000 0.280 3 S C -0.815 173.891 174.600 0.176 0.000 1.112 3 S CA -0.542 57.783 58.200 0.209 0.000 0.925 3 S CB 2.176 65.550 63.200 0.290 0.000 1.067 3 S HN 0.244 nan 8.310 nan 0.000 0.479 4 L N 2.449 123.818 121.223 0.244 0.000 2.331 4 L HA 0.654 4.994 4.340 -0.001 0.000 0.275 4 L C -0.571 176.461 176.870 0.270 0.000 1.022 4 L CA -0.312 54.693 54.840 0.275 0.000 0.812 4 L CB 1.368 43.608 42.059 0.302 0.000 1.257 4 L HN 0.665 nan 8.230 nan 0.000 0.435 5 I N 2.321 123.070 120.570 0.298 0.000 2.529 5 I HA 0.739 4.908 4.170 -0.001 0.000 0.284 5 I C -1.151 175.162 176.117 0.327 0.000 1.088 5 I CA -0.054 61.393 61.300 0.246 0.000 1.062 5 I CB 1.115 39.147 38.000 0.055 0.000 1.218 5 I HN 0.722 nan 8.210 nan 0.000 0.442 6 A N 5.329 128.233 122.820 0.140 0.000 2.594 6 A HA 0.944 5.264 4.320 -0.001 0.000 0.291 6 A C -1.605 175.986 177.584 0.013 0.000 1.105 6 A CA -0.524 51.560 52.037 0.078 0.000 0.694 6 A CB 1.846 20.653 19.000 -0.323 0.000 1.291 6 A HN 0.801 nan 8.150 nan 0.000 0.410 7 A N 0.803 123.672 122.820 0.083 0.000 2.310 7 A HA 0.672 4.991 4.320 -0.001 0.000 0.304 7 A C -1.303 176.293 177.584 0.019 0.000 1.231 7 A CA -0.283 51.786 52.037 0.054 0.000 0.799 7 A CB 0.020 19.147 19.000 0.212 0.000 1.162 7 A HN 0.818 nan 8.150 nan 0.000 0.486 8 L N 1.646 122.747 121.223 -0.203 0.000 2.346 8 L HA 0.838 5.178 4.340 -0.001 0.000 0.274 8 L C 0.772 177.474 176.870 -0.280 0.000 1.007 8 L CA -0.207 54.545 54.840 -0.147 0.000 0.818 8 L CB 1.168 43.139 42.059 -0.146 0.000 1.284 8 L HN 0.759 nan 8.230 nan 0.000 0.424 9 A N 1.887 124.563 122.820 -0.240 0.000 2.621 9 A HA 0.749 5.068 4.320 -0.001 0.000 0.267 9 A C -0.248 177.291 177.584 -0.075 0.000 1.506 9 A CA -0.543 51.321 52.037 -0.288 0.000 0.873 9 A CB 0.222 19.106 19.000 -0.192 0.000 1.577 9 A HN 0.398 nan 8.150 nan 0.000 0.536 10 V N 1.261 121.145 119.914 -0.050 0.000 2.572 10 V HA 0.276 4.395 4.120 -0.001 0.000 0.291 10 V C 0.200 176.338 176.094 0.073 0.000 1.039 10 V CA 1.505 63.809 62.300 0.006 0.000 1.055 10 V CB 0.523 32.340 31.823 -0.010 0.000 0.969 10 V HN 0.974 nan 8.190 nan 0.000 0.482 11 D N 3.285 123.733 120.400 0.080 0.000 2.914 11 D HA -0.179 4.460 4.640 -0.001 0.000 0.226 11 D C 0.990 177.411 176.300 0.201 0.000 1.112 11 D CA 0.963 55.031 54.000 0.113 0.000 0.778 11 D CB -0.818 40.046 40.800 0.106 0.000 1.095 11 D HN 0.851 nan 8.370 nan 0.000 0.436 12 R N -2.750 117.863 120.500 0.188 0.000 4.016 12 R HA -0.236 4.103 4.340 -0.001 0.000 0.385 12 R C 0.120 176.609 176.300 0.315 0.000 1.158 12 R CA 1.010 57.265 56.100 0.258 0.000 1.117 12 R CB -1.939 28.553 30.300 0.319 0.000 1.635 12 R HN 0.256 nan 8.270 nan 0.000 0.560 13 V N 2.383 122.474 119.914 0.294 0.000 2.539 13 V HA -0.099 4.021 4.120 -0.001 0.000 0.300 13 V C 1.785 178.025 176.094 0.243 0.000 1.019 13 V CA 1.653 64.077 62.300 0.207 0.000 1.160 13 V CB 0.396 32.335 31.823 0.195 0.000 0.901 13 V HN 0.360 nan 8.190 nan 0.000 0.481 14 I N 2.293 122.957 120.570 0.157 0.000 4.288 14 I HA 0.718 4.888 4.170 -0.001 0.000 0.331 14 I C 0.693 176.856 176.117 0.077 0.000 1.322 14 I CA 0.339 61.796 61.300 0.261 0.000 1.149 14 I CB 0.783 38.969 38.000 0.310 0.000 1.112 14 I HN 0.627 nan 8.210 nan 0.000 0.403 15 G N 1.521 110.284 108.800 -0.062 0.000 2.489 15 G HA2 0.569 4.528 3.960 -0.001 0.000 0.291 15 G HA3 0.569 4.528 3.960 -0.001 0.000 0.291 15 G C -1.936 172.873 174.900 -0.151 0.000 1.487 15 G CA -0.612 44.388 45.100 -0.166 0.000 0.795 15 G HN 0.095 nan 8.290 nan 0.000 0.513 16 M N 0.547 120.052 119.600 -0.159 0.000 2.284 16 M HA 0.563 5.043 4.480 -0.001 0.000 0.281 16 M C 0.045 176.284 176.300 -0.102 0.000 1.083 16 M CA 0.037 55.270 55.300 -0.111 0.000 0.965 16 M CB 1.577 34.124 32.600 -0.088 0.000 1.717 16 M HN 1.172 nan 8.290 nan 0.000 0.479 17 E N 2.882 123.036 120.200 -0.076 0.000 2.389 17 E HA -0.262 4.087 4.350 -0.001 0.000 0.243 17 E C 0.240 176.796 176.600 -0.073 0.000 1.154 17 E CA 1.288 57.649 56.400 -0.064 0.000 0.723 17 E CB -2.638 27.032 29.700 -0.051 0.000 1.261 17 E HN 1.054 nan 8.360 nan 0.000 0.390 18 N N -2.903 115.747 118.700 -0.083 0.000 2.782 18 N HA -0.314 4.425 4.740 -0.001 0.000 0.251 18 N C -0.236 175.212 175.510 -0.104 0.000 1.101 18 N CA 0.603 53.608 53.050 -0.074 0.000 0.764 18 N CB -1.021 37.446 38.487 -0.033 0.000 1.122 18 N HN 0.986 nan 8.380 nan 0.000 0.561 19 A N -0.036 122.695 122.820 -0.148 0.000 2.552 19 A HA 0.772 5.092 4.320 -0.001 0.000 0.288 19 A C -0.607 176.778 177.584 -0.332 0.000 1.193 19 A CA -0.583 51.327 52.037 -0.212 0.000 0.713 19 A CB 1.123 20.006 19.000 -0.196 0.000 1.305 19 A HN 0.154 nan 8.150 nan 0.000 0.424 20 M N 2.014 121.324 119.600 -0.483 0.000 2.080 20 M HA 0.291 4.770 4.480 -0.001 0.000 0.350 20 M C -1.999 173.714 176.300 -0.979 0.000 1.173 20 M CA -1.542 53.195 55.300 -0.938 0.000 1.052 20 M CB 1.355 33.367 32.600 -0.980 0.000 1.577 20 M HN 0.388 nan 8.290 nan 0.000 0.455 21 P HA 0.040 nan 4.420 nan 0.000 0.269 21 P C -1.601 175.657 177.300 -0.070 0.000 1.601 21 P CA 0.453 63.339 63.100 -0.357 0.000 0.831 21 P CB -0.793 30.848 31.700 -0.098 0.000 1.688 22 W N -2.455 118.839 121.300 -0.011 0.000 2.895 22 W HA 0.549 5.208 4.660 -0.002 0.000 0.377 22 W C -1.841 174.677 176.519 -0.001 0.000 1.191 22 W CA -0.958 56.398 57.345 0.017 0.000 1.179 22 W CB -0.076 29.392 29.460 0.014 0.000 1.469 22 W HN -0.315 nan 8.180 nan 0.000 0.577 23 N N 1.117 120.048 118.700 0.385 0.000 2.577 23 N HA 0.474 5.213 4.740 -0.001 0.000 0.275 23 N C -1.999 173.630 175.510 0.199 0.000 1.091 23 N CA -0.401 52.774 53.050 0.209 0.000 0.843 23 N CB 0.912 39.456 38.487 0.095 0.000 1.295 23 N HN 0.650 nan 8.380 nan 0.000 0.530 24 L N 5.232 126.570 121.223 0.191 0.000 2.470 24 L HA 0.422 4.762 4.340 -0.001 0.000 0.253 24 L C -1.503 175.348 176.870 -0.031 0.000 1.163 24 L CA -1.653 53.193 54.840 0.010 0.000 0.932 24 L CB 2.008 43.983 42.059 -0.140 0.000 1.213 24 L HN 0.325 nan 8.230 nan 0.000 0.485 25 P HA -0.239 nan 4.420 nan 0.000 0.217 25 P C 1.472 178.769 177.300 -0.004 0.000 1.148 25 P CA 1.341 64.439 63.100 -0.002 0.000 0.834 25 P CB 0.358 32.060 31.700 0.004 0.000 0.783 26 A N -0.378 122.397 122.820 -0.075 0.000 1.972 26 A HA -0.221 4.098 4.320 -0.001 0.000 0.219 26 A C 2.197 179.814 177.584 0.056 0.000 1.169 26 A CA 2.052 54.059 52.037 -0.051 0.000 0.635 26 A CB -1.438 17.424 19.000 -0.229 0.000 0.810 26 A HN 0.139 nan 8.150 nan 0.000 0.446 27 D N -0.538 119.855 120.400 -0.011 0.000 2.117 27 D HA -0.106 4.533 4.640 -0.001 0.000 0.198 27 D C 1.981 178.446 176.300 0.275 0.000 0.982 27 D CA 1.353 55.465 54.000 0.186 0.000 0.828 27 D CB -0.247 40.620 40.800 0.111 0.000 0.967 27 D HN 0.155 nan 8.370 nan 0.000 0.464 28 L N 0.420 121.731 121.223 0.148 0.000 2.021 28 L HA -0.171 4.168 4.340 -0.001 0.000 0.215 28 L C 2.868 179.866 176.870 0.214 0.000 1.074 28 L CA 1.773 56.700 54.840 0.144 0.000 0.760 28 L CB -1.853 40.248 42.059 0.071 0.000 0.889 28 L HN 0.403 nan 8.230 nan 0.000 0.433 29 A N -1.409 121.513 122.820 0.169 0.000 1.933 29 A HA -0.257 4.062 4.320 -0.001 0.000 0.218 29 A C 2.203 179.876 177.584 0.149 0.000 1.175 29 A CA 1.622 53.744 52.037 0.142 0.000 0.628 29 A CB -0.823 18.247 19.000 0.116 0.000 0.814 29 A HN 0.852 nan 8.150 nan 0.000 0.444 30 W N -0.262 120.997 121.300 -0.070 0.000 2.418 30 W HA -0.185 4.475 4.660 -0.000 0.000 0.292 30 W C 1.715 178.158 176.519 -0.126 0.000 1.213 30 W CA 1.441 58.650 57.345 -0.227 0.000 1.283 30 W CB -0.502 28.630 29.460 -0.546 0.000 1.119 30 W HN 0.377 nan 8.180 nan 0.000 0.542 31 F N 2.583 122.432 119.950 -0.169 0.000 2.075 31 F HA -0.156 4.370 4.527 -0.001 0.000 0.297 31 F C 2.467 178.086 175.800 -0.302 0.000 1.113 31 F CA 2.691 60.518 58.000 -0.288 0.000 1.218 31 F CB -0.693 38.277 39.000 -0.050 0.000 0.984 31 F HN -0.284 nan 8.300 nan 0.000 0.472 32 K N 0.013 120.328 120.400 -0.141 0.000 2.063 32 K HA -0.261 4.058 4.320 -0.001 0.000 0.208 32 K C 2.362 178.757 176.600 -0.340 0.000 1.048 32 K CA 1.763 57.899 56.287 -0.251 0.000 0.928 32 K CB -0.367 32.096 32.500 -0.062 0.000 0.713 32 K HN 0.292 nan 8.250 nan 0.000 0.442 33 R N 1.117 121.435 120.500 -0.303 0.000 2.083 33 R HA -0.124 4.215 4.340 -0.001 0.000 0.237 33 R C 1.694 177.722 176.300 -0.454 0.000 1.137 33 R CA 1.663 57.574 56.100 -0.315 0.000 0.951 33 R CB -0.086 30.054 30.300 -0.268 0.000 0.851 33 R HN 0.191 nan 8.270 nan 0.000 0.434 34 N N -0.368 117.922 118.700 -0.684 0.000 2.457 34 N HA -0.080 4.659 4.740 -0.001 0.000 0.180 34 N C 1.124 176.205 175.510 -0.715 0.000 1.050 34 N CA 1.644 54.218 53.050 -0.793 0.000 0.906 34 N CB 0.345 38.113 38.487 -1.198 0.000 0.968 34 N HN 0.474 nan 8.380 nan 0.000 0.445 35 T N -2.384 111.746 114.554 -0.707 0.000 3.054 35 T HA 0.201 4.551 4.350 -0.001 0.000 0.255 35 T C 0.630 175.085 174.700 -0.408 0.000 1.035 35 T CA -0.424 61.311 62.100 -0.609 0.000 0.941 35 T CB 0.023 68.395 68.868 -0.827 0.000 1.026 35 T HN -0.150 nan 8.240 nan 0.000 0.533 36 L N 3.281 124.294 121.223 -0.349 0.000 2.559 36 L HA 0.175 4.515 4.340 -0.001 0.000 0.274 36 L C -0.157 176.601 176.870 -0.187 0.000 1.205 36 L CA 1.155 55.854 54.840 -0.235 0.000 0.907 36 L CB -0.528 41.417 42.059 -0.188 0.000 1.153 36 L HN 0.309 nan 8.230 nan 0.000 0.490 37 D N 2.719 123.030 120.400 -0.147 0.000 2.699 37 D HA -0.207 4.432 4.640 -0.001 0.000 0.239 37 D C -0.331 175.895 176.300 -0.123 0.000 1.136 37 D CA 0.931 54.861 54.000 -0.116 0.000 0.668 37 D CB -0.660 40.084 40.800 -0.093 0.000 1.060 37 D HN 0.594 nan 8.370 nan 0.000 0.429 38 K N -0.581 119.731 120.400 -0.146 0.000 2.512 38 K HA 0.551 4.871 4.320 -0.001 0.000 0.263 38 K C -2.759 173.759 176.600 -0.137 0.000 0.966 38 K CA -1.677 54.523 56.287 -0.144 0.000 0.851 38 K CB 2.957 35.344 32.500 -0.187 0.000 1.395 38 K HN -0.209 nan 8.250 nan 0.000 0.440 39 P HA 0.163 nan 4.420 nan 0.000 0.282 39 P C -1.085 176.132 177.300 -0.139 0.000 1.249 39 P CA -0.637 62.394 63.100 -0.115 0.000 0.806 39 P CB 0.996 32.640 31.700 -0.095 0.000 0.984 40 V N 0.597 120.430 119.914 -0.136 0.000 2.577 40 V HA 0.585 4.704 4.120 -0.001 0.000 0.303 40 V C -0.549 175.455 176.094 -0.151 0.000 1.042 40 V CA -0.858 61.355 62.300 -0.143 0.000 0.872 40 V CB 1.389 33.143 31.823 -0.116 0.000 0.998 40 V HN 0.289 nan 8.190 nan 0.000 0.423 41 I N 6.963 127.416 120.570 -0.195 0.000 2.359 41 I HA 0.653 4.822 4.170 -0.001 0.000 0.294 41 I C 0.189 176.186 176.117 -0.201 0.000 0.987 41 I CA -0.351 60.817 61.300 -0.219 0.000 1.225 41 I CB 1.610 39.400 38.000 -0.349 0.000 1.366 41 I HN 0.902 nan 8.210 nan 0.000 0.466 42 M N 4.802 124.312 119.600 -0.150 0.000 2.618 42 M HA 0.744 5.223 4.480 -0.001 0.000 0.281 42 M C -0.772 175.487 176.300 -0.069 0.000 1.267 42 M CA -0.587 54.648 55.300 -0.108 0.000 0.845 42 M CB 2.218 34.793 32.600 -0.042 0.000 1.732 42 M HN 0.521 nan 8.290 nan 0.000 0.461 43 G N 0.894 109.676 108.800 -0.030 0.000 2.476 43 G HA2 0.348 4.307 3.960 -0.001 0.000 0.286 43 G HA3 0.348 4.307 3.960 -0.001 0.000 0.286 43 G C 0.258 175.184 174.900 0.044 0.000 1.177 43 G CA -0.629 44.484 45.100 0.021 0.000 0.870 43 G HN 1.036 nan 8.290 nan 0.000 0.528 44 R N -0.339 120.168 120.500 0.012 0.000 2.105 44 R HA -0.155 4.185 4.340 -0.001 0.000 0.239 44 R C 1.922 178.214 176.300 -0.013 0.000 1.135 44 R CA 1.974 58.083 56.100 0.016 0.000 0.967 44 R CB -0.434 29.860 30.300 -0.010 0.000 0.861 44 R HN 0.818 nan 8.270 nan 0.000 0.442 45 H N -0.730 118.402 119.070 0.104 0.000 2.293 45 H HA -0.068 4.487 4.556 -0.001 0.000 0.300 45 H C 2.099 177.445 175.328 0.031 0.000 1.082 45 H CA 2.375 58.459 56.048 0.061 0.000 1.308 45 H CB -0.151 29.629 29.762 0.031 0.000 1.375 45 H HN 0.204 nan 8.280 nan 0.000 0.495 46 T N 0.845 115.485 114.554 0.144 0.000 2.708 46 T HA -0.233 4.117 4.350 -0.001 0.000 0.266 46 T C 1.802 176.524 174.700 0.035 0.000 1.037 46 T CA 1.270 63.401 62.100 0.052 0.000 1.146 46 T CB -0.481 68.399 68.868 0.019 0.000 0.865 46 T HN 0.545 nan 8.240 nan 0.000 0.435 47 W N 2.616 123.871 121.300 -0.075 0.000 2.318 47 W HA -0.207 4.453 4.660 0.000 0.000 0.313 47 W C 1.720 178.207 176.519 -0.052 0.000 1.221 47 W CA 1.664 58.949 57.345 -0.099 0.000 1.266 47 W CB -0.252 29.101 29.460 -0.178 0.000 1.150 47 W HN 0.427 nan 8.180 nan 0.000 0.496 48 E N 0.332 120.466 120.200 -0.111 0.000 2.153 48 E HA -0.210 4.140 4.350 -0.001 0.000 0.194 48 E C 2.293 178.734 176.600 -0.264 0.000 0.988 48 E CA 1.927 58.196 56.400 -0.219 0.000 0.811 48 E CB -0.551 29.148 29.700 -0.001 0.000 0.746 48 E HN 0.334 nan 8.360 nan 0.000 0.466 49 S N 0.754 116.344 115.700 -0.183 0.000 2.428 49 S HA -0.039 4.430 4.470 -0.001 0.000 0.230 49 S C 2.055 176.509 174.600 -0.244 0.000 1.014 49 S CA 0.366 58.461 58.200 -0.176 0.000 0.957 49 S CB -0.315 62.812 63.200 -0.122 0.000 0.784 49 S HN 0.170 nan 8.310 nan 0.000 0.499 50 I N 1.499 121.872 120.570 -0.328 0.000 2.277 50 I HA 0.143 4.312 4.170 -0.001 0.000 0.243 50 I C 2.138 177.972 176.117 -0.471 0.000 1.094 50 I CA 0.724 61.817 61.300 -0.344 0.000 1.393 50 I CB -1.130 36.706 38.000 -0.275 0.000 1.078 50 I HN 0.533 nan 8.210 nan 0.000 0.417 51 G N 2.521 110.835 108.800 -0.810 0.000 2.198 51 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.260 51 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.260 51 G C -0.017 174.514 174.900 -0.616 0.000 1.025 51 G CA 0.648 45.295 45.100 -0.756 0.000 0.769 51 G HN 0.649 nan 8.290 nan 0.000 0.507 52 R N -2.697 117.358 120.500 -0.742 0.000 4.106 52 R HA 0.469 4.808 4.340 -0.001 0.000 0.252 52 R C -3.218 173.097 176.300 0.025 0.000 0.977 52 R CA -1.104 54.881 56.100 -0.190 0.000 1.118 52 R CB -0.903 29.350 30.300 -0.078 0.000 1.237 52 R HN 0.087 nan 8.270 nan 0.000 0.587 53 P HA 0.102 nan 4.420 nan 0.000 0.269 53 P C -0.445 176.920 177.300 0.108 0.000 1.217 53 P CA -0.242 63.009 63.100 0.252 0.000 0.783 53 P CB 0.582 32.384 31.700 0.169 0.000 0.898 54 L N 3.173 124.451 121.223 0.092 0.000 2.255 54 L HA 0.334 4.674 4.340 -0.001 0.000 0.289 54 L C -1.996 174.885 176.870 0.017 0.000 1.046 54 L CA -2.251 52.620 54.840 0.052 0.000 0.816 54 L CB 1.071 43.164 42.059 0.057 0.000 1.197 54 L HN 0.183 nan 8.230 nan 0.000 0.427 55 P HA 0.087 nan 4.420 nan 0.000 0.269 55 P C 0.863 178.146 177.300 -0.029 0.000 1.215 55 P CA 0.329 63.425 63.100 -0.007 0.000 0.780 55 P CB 0.882 32.578 31.700 -0.005 0.000 0.898 56 G N 0.605 109.382 108.800 -0.038 0.000 2.184 56 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.264 56 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.264 56 G C 0.169 175.021 174.900 -0.080 0.000 0.975 56 G CA 0.103 45.167 45.100 -0.059 0.000 0.642 56 G HN 0.654 nan 8.290 nan 0.000 0.536 57 R N -0.875 119.582 120.500 -0.071 0.000 2.643 57 R HA 0.497 4.836 4.340 -0.001 0.000 0.269 57 R C -0.425 175.830 176.300 -0.074 0.000 1.037 57 R CA -0.885 55.162 56.100 -0.088 0.000 0.894 57 R CB 1.339 31.575 30.300 -0.108 0.000 1.238 57 R HN 0.125 nan 8.270 nan 0.000 0.459 58 K N 2.198 122.547 120.400 -0.084 0.000 2.292 58 K HA 0.166 4.485 4.320 -0.001 0.000 0.290 58 K C -0.875 175.663 176.600 -0.104 0.000 1.083 58 K CA -0.016 56.221 56.287 -0.084 0.000 0.918 58 K CB 0.282 32.734 32.500 -0.080 0.000 1.089 58 K HN 0.515 nan 8.250 nan 0.000 0.473 59 N N 5.891 124.522 118.700 -0.114 0.000 2.406 59 N HA 0.169 4.909 4.740 -0.001 0.000 0.251 59 N C -0.750 174.609 175.510 -0.253 0.000 1.069 59 N CA -0.284 52.673 53.050 -0.155 0.000 0.947 59 N CB 0.914 39.321 38.487 -0.134 0.000 1.111 59 N HN 0.382 nan 8.380 nan 0.000 0.497 60 I N 4.191 124.618 120.570 -0.238 0.000 2.355 60 I HA 0.304 4.473 4.170 -0.001 0.000 0.288 60 I C -0.383 175.544 176.117 -0.316 0.000 0.999 60 I CA -0.797 60.343 61.300 -0.267 0.000 1.163 60 I CB 0.948 38.850 38.000 -0.163 0.000 1.316 60 I HN 0.282 nan 8.210 nan 0.000 0.454 61 I N 6.968 127.234 120.570 -0.507 0.000 2.577 61 I HA 0.431 4.601 4.170 -0.001 0.000 0.305 61 I C -0.076 175.913 176.117 -0.213 0.000 0.986 61 I CA -1.159 59.842 61.300 -0.500 0.000 1.189 61 I CB 1.275 38.618 38.000 -1.096 0.000 1.355 61 I HN 0.390 nan 8.210 nan 0.000 0.476 62 L N 3.668 124.845 121.223 -0.078 0.000 2.305 62 L HA 0.588 4.928 4.340 -0.001 0.000 0.284 62 L C -0.046 176.875 176.870 0.084 0.000 1.013 62 L CA -0.114 54.749 54.840 0.037 0.000 0.819 62 L CB 1.610 43.706 42.059 0.061 0.000 1.227 62 L HN 0.718 nan 8.230 nan 0.000 0.417 63 S N 0.109 115.888 115.700 0.132 0.000 2.537 63 S HA 0.327 4.796 4.470 -0.001 0.000 0.270 63 S C 0.548 175.197 174.600 0.082 0.000 1.142 63 S CA -0.019 58.257 58.200 0.126 0.000 0.870 63 S CB 1.819 65.157 63.200 0.231 0.000 1.112 63 S HN 0.676 nan 8.310 nan 0.000 0.466 64 S N 2.800 118.529 115.700 0.048 0.000 2.362 64 S HA 0.080 4.549 4.470 -0.001 0.000 0.221 64 S C 0.889 175.490 174.600 0.003 0.000 1.032 64 S CA 0.213 58.429 58.200 0.027 0.000 0.973 64 S CB -0.483 62.731 63.200 0.024 0.000 0.849 64 S HN 0.713 nan 8.310 nan 0.000 0.465 65 Q N 2.487 122.281 119.800 -0.010 0.000 2.722 65 Q HA 0.378 4.717 4.340 -0.001 0.000 0.214 65 Q C -2.395 173.543 176.000 -0.102 0.000 1.109 65 Q CA -1.246 54.526 55.803 -0.052 0.000 1.066 65 Q CB -0.645 28.061 28.738 -0.055 0.000 1.290 65 Q HN 0.331 nan 8.270 nan 0.000 0.620 66 P HA 0.191 nan 4.420 nan 0.000 0.290 66 P C -0.335 176.596 177.300 -0.614 0.000 1.275 66 P CA -0.427 62.496 63.100 -0.296 0.000 0.841 66 P CB 0.660 32.224 31.700 -0.225 0.000 1.042 67 G N 1.093 109.275 108.800 -1.031 0.000 2.583 67 G HA2 0.189 4.148 3.960 -0.001 0.000 0.230 67 G HA3 0.189 4.148 3.960 -0.001 0.000 0.230 67 G C 0.621 174.708 174.900 -1.355 0.000 1.249 67 G CA 0.287 44.013 45.100 -2.289 0.000 0.857 67 G HN 0.635 nan 8.290 nan 0.000 0.569 68 T N -2.580 111.241 114.554 -1.222 0.000 3.209 68 T HA 0.283 4.632 4.350 -0.001 0.000 0.295 68 T C -0.158 174.583 174.700 0.070 0.000 0.977 68 T CA 0.002 61.916 62.100 -0.310 0.000 0.922 68 T CB 0.557 69.342 68.868 -0.138 0.000 1.152 68 T HN 0.500 nan 8.240 nan 0.000 0.527 69 D N 0.490 121.027 120.400 0.227 0.000 2.764 69 D HA 0.179 4.818 4.640 -0.001 0.000 0.227 69 D C -0.532 175.943 176.300 0.292 0.000 1.347 69 D CA -0.277 53.913 54.000 0.318 0.000 0.953 69 D CB 2.130 43.196 40.800 0.444 0.000 1.476 69 D HN -0.122 nan 8.370 nan 0.000 0.585 70 D N 2.301 122.793 120.400 0.154 0.000 2.269 70 D HA -0.051 4.588 4.640 -0.001 0.000 0.208 70 D C 1.627 177.988 176.300 0.101 0.000 0.963 70 D CA 0.533 54.602 54.000 0.115 0.000 0.864 70 D CB 0.492 41.325 40.800 0.055 0.000 0.936 70 D HN 0.431 nan 8.370 nan 0.000 0.505 71 R N 0.509 121.067 120.500 0.096 0.000 2.148 71 R HA -0.029 4.311 4.340 -0.001 0.000 0.227 71 R C 1.168 177.459 176.300 -0.014 0.000 1.103 71 R CA 0.467 56.599 56.100 0.053 0.000 0.983 71 R CB 0.055 30.405 30.300 0.084 0.000 0.874 71 R HN 0.129 nan 8.270 nan 0.000 0.451 72 V N -2.770 117.091 119.914 -0.088 0.000 2.919 72 V HA 0.437 4.556 4.120 -0.001 0.000 0.316 72 V C -0.033 175.883 176.094 -0.296 0.000 1.077 72 V CA -0.992 61.123 62.300 -0.308 0.000 0.977 72 V CB 2.083 33.451 31.823 -0.757 0.000 1.039 72 V HN -0.164 nan 8.190 nan 0.000 0.441 73 T N 3.308 117.660 114.554 -0.337 0.000 2.869 73 T HA 0.454 4.804 4.350 -0.001 0.000 0.295 73 T C -0.820 173.669 174.700 -0.351 0.000 0.987 73 T CA 0.328 62.313 62.100 -0.192 0.000 1.109 73 T CB 0.301 69.082 68.868 -0.146 0.000 0.932 73 T HN 0.712 nan 8.240 nan 0.000 0.518 74 W N 2.054 123.261 121.300 -0.155 0.000 2.578 74 W HA 0.725 5.383 4.660 -0.003 0.000 0.346 74 W C -0.595 175.869 176.519 -0.092 0.000 1.075 74 W CA -0.770 56.488 57.345 -0.145 0.000 1.233 74 W CB 0.488 29.852 29.460 -0.160 0.000 1.358 74 W HN 0.301 nan 8.180 nan 0.000 0.574 75 V N 1.216 121.237 119.914 0.179 0.000 3.147 75 V HA 0.338 4.458 4.120 -0.001 0.000 0.306 75 V C 0.106 176.256 176.094 0.093 0.000 1.209 75 V CA -1.289 61.068 62.300 0.096 0.000 1.023 75 V CB 2.461 34.313 31.823 0.048 0.000 1.059 75 V HN 0.651 nan 8.190 nan 0.000 0.435 76 K N 0.766 121.204 120.400 0.064 0.000 2.402 76 K HA 0.341 4.660 4.320 -0.001 0.000 0.203 76 K C 0.125 176.750 176.600 0.043 0.000 1.077 76 K CA 0.388 56.706 56.287 0.051 0.000 1.051 76 K CB 1.191 33.711 32.500 0.034 0.000 0.907 76 K HN 0.711 nan 8.250 nan 0.000 0.554 77 S N -1.345 114.382 115.700 0.045 0.000 2.537 77 S HA 0.189 4.659 4.470 -0.001 0.000 0.270 77 S C 0.890 175.520 174.600 0.051 0.000 1.142 77 S CA -0.881 57.340 58.200 0.035 0.000 0.870 77 S CB 1.732 64.944 63.200 0.020 0.000 1.112 77 S HN -0.185 nan 8.310 nan 0.000 0.466 78 V N 2.326 122.254 119.914 0.024 0.000 2.380 78 V HA -0.198 3.922 4.120 -0.001 0.000 0.251 78 V C 1.892 178.016 176.094 0.049 0.000 1.063 78 V CA 2.731 65.041 62.300 0.017 0.000 1.055 78 V CB -1.023 30.679 31.823 -0.202 0.000 0.657 78 V HN 0.949 nan 8.190 nan 0.000 0.455 79 D N -0.328 120.081 120.400 0.014 0.000 2.194 79 D HA -0.141 4.498 4.640 -0.001 0.000 0.204 79 D C 2.116 178.442 176.300 0.044 0.000 0.964 79 D CA 1.104 55.121 54.000 0.028 0.000 0.846 79 D CB -0.121 40.684 40.800 0.008 0.000 0.962 79 D HN 0.786 nan 8.370 nan 0.000 0.490 80 E N 1.249 121.474 120.200 0.042 0.000 2.107 80 E HA -0.107 4.243 4.350 -0.001 0.000 0.191 80 E C 2.065 178.694 176.600 0.049 0.000 0.982 80 E CA 1.001 57.425 56.400 0.039 0.000 0.809 80 E CB -0.246 29.472 29.700 0.030 0.000 0.756 80 E HN 0.177 nan 8.360 nan 0.000 0.459 81 A N 1.874 124.739 122.820 0.076 0.000 1.873 81 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 81 A C 2.336 179.969 177.584 0.082 0.000 1.193 81 A CA 1.870 53.958 52.037 0.084 0.000 0.629 81 A CB -0.913 18.193 19.000 0.177 0.000 0.826 81 A HN 0.325 nan 8.150 nan 0.000 0.447 82 I N -0.242 120.408 120.570 0.134 0.000 2.264 82 I HA -0.294 3.876 4.170 -0.001 0.000 0.248 82 I C 2.942 179.093 176.117 0.058 0.000 1.111 82 I CA 0.960 62.329 61.300 0.116 0.000 1.382 82 I CB -0.369 37.720 38.000 0.149 0.000 1.060 82 I HN 0.385 nan 8.210 nan 0.000 0.418 83 A N 0.961 123.809 122.820 0.046 0.000 1.851 83 A HA -0.237 4.082 4.320 -0.001 0.000 0.216 83 A C 2.581 180.173 177.584 0.014 0.000 1.195 83 A CA 2.050 54.103 52.037 0.026 0.000 0.622 83 A CB -1.143 17.871 19.000 0.023 0.000 0.831 83 A HN 0.420 nan 8.150 nan 0.000 0.444 84 A N -1.078 121.749 122.820 0.011 0.000 2.104 84 A HA -0.255 4.064 4.320 -0.001 0.000 0.223 84 A C 2.234 179.808 177.584 -0.016 0.000 1.164 84 A CA 1.976 54.010 52.037 -0.005 0.000 0.659 84 A CB -1.392 17.600 19.000 -0.013 0.000 0.808 84 A HN 0.670 nan 8.150 nan 0.000 0.465 85 C N -2.131 117.162 119.300 -0.012 0.000 2.446 85 C HA 0.415 4.874 4.460 -0.001 0.000 0.277 85 C C 1.862 176.841 174.990 -0.019 0.000 1.275 85 C CA 0.523 59.527 59.018 -0.023 0.000 1.727 85 C CB -1.614 26.113 27.740 -0.022 0.000 2.010 85 C HN 1.324 nan 8.230 nan 0.000 0.486 86 G N 0.085 108.881 108.800 -0.008 0.000 2.627 86 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.214 86 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.214 86 G C -1.074 173.823 174.900 -0.005 0.000 1.331 86 G CA -0.084 45.012 45.100 -0.007 0.000 0.891 86 G HN 0.272 nan 8.290 nan 0.000 0.539 87 D N 1.081 121.478 120.400 -0.006 0.000 2.688 87 D HA 0.405 5.045 4.640 -0.001 0.000 0.228 87 D C 0.955 177.249 176.300 -0.009 0.000 1.116 87 D CA 0.747 54.744 54.000 -0.005 0.000 1.023 87 D CB 0.112 40.911 40.800 -0.002 0.000 1.100 87 D HN 0.979 nan 8.370 nan 0.000 0.487 88 V N -0.551 119.356 119.914 -0.011 0.000 2.732 88 V HA 0.553 4.672 4.120 -0.001 0.000 0.310 88 V C -1.478 174.609 176.094 -0.011 0.000 1.053 88 V CA -1.396 60.893 62.300 -0.019 0.000 0.957 88 V CB 1.702 33.507 31.823 -0.030 0.000 1.018 88 V HN -0.038 nan 8.190 nan 0.000 0.452 89 P HA 0.081 nan 4.420 nan 0.000 0.219 89 P C 0.139 177.439 177.300 0.000 0.000 1.150 89 P CA 1.001 64.097 63.100 -0.006 0.000 0.814 89 P CB 0.362 32.055 31.700 -0.011 0.000 0.787 90 E N -0.541 119.650 120.200 -0.014 0.000 2.291 90 E HA 0.459 4.808 4.350 -0.001 0.000 0.276 90 E C -1.414 175.164 176.600 -0.037 0.000 0.896 90 E CA -0.612 55.783 56.400 -0.009 0.000 0.774 90 E CB 1.307 31.001 29.700 -0.011 0.000 1.227 90 E HN -0.152 nan 8.360 nan 0.000 0.413 91 I N 4.377 124.932 120.570 -0.026 0.000 2.377 91 I HA 0.321 4.490 4.170 -0.001 0.000 0.293 91 I C -0.255 175.809 176.117 -0.088 0.000 0.987 91 I CA -0.688 60.575 61.300 -0.062 0.000 1.185 91 I CB 1.369 39.345 38.000 -0.040 0.000 1.341 91 I HN 0.454 nan 8.210 nan 0.000 0.455 92 M N 6.576 126.091 119.600 -0.141 0.000 2.129 92 M HA 0.368 4.847 4.480 -0.001 0.000 0.348 92 M C -0.722 175.473 176.300 -0.175 0.000 1.116 92 M CA -0.689 54.514 55.300 -0.162 0.000 1.022 92 M CB 1.310 33.765 32.600 -0.243 0.000 1.599 92 M HN 0.134 nan 8.290 nan 0.000 0.449 93 V N 5.838 125.666 119.914 -0.143 0.000 2.350 93 V HA 0.286 4.405 4.120 -0.001 0.000 0.276 93 V C 1.006 177.092 176.094 -0.012 0.000 1.028 93 V CA -0.373 61.803 62.300 -0.208 0.000 0.860 93 V CB 1.049 32.678 31.823 -0.324 0.000 0.990 93 V HN 0.870 nan 8.190 nan 0.000 0.453 94 I N 2.466 122.999 120.570 -0.060 0.000 3.884 94 I HA 0.731 4.900 4.170 -0.001 0.000 0.330 94 I C 0.781 176.812 176.117 -0.143 0.000 1.451 94 I CA 0.284 61.621 61.300 0.063 0.000 1.165 94 I CB -0.299 37.806 38.000 0.175 0.000 1.097 94 I HN 0.751 nan 8.210 nan 0.000 0.404 95 G N 0.546 108.899 108.800 -0.746 0.000 2.660 95 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.247 95 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.247 95 G C 0.078 174.696 174.900 -0.470 0.000 1.328 95 G CA -0.576 43.794 45.100 -1.218 0.000 0.884 95 G HN 0.687 nan 8.290 nan 0.000 0.531 96 G N -0.896 107.757 108.800 -0.244 0.000 2.529 96 G HA2 0.560 4.520 3.960 -0.001 0.000 0.234 96 G HA3 0.560 4.520 3.960 -0.001 0.000 0.234 96 G C 1.691 176.502 174.900 -0.149 0.000 1.527 96 G CA 1.189 46.196 45.100 -0.155 0.000 1.062 96 G HN 1.944 nan 8.290 nan 0.000 0.558 97 G N -0.907 107.947 108.800 0.091 0.000 2.587 97 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.217 97 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.217 97 G C 1.964 176.939 174.900 0.125 0.000 1.240 97 G CA 2.215 47.425 45.100 0.183 0.000 0.794 97 G HN 0.639 nan 8.290 nan 0.000 0.580 98 R N -0.302 120.248 120.500 0.084 0.000 2.119 98 R HA -0.119 4.220 4.340 -0.001 0.000 0.246 98 R C 2.907 179.266 176.300 0.098 0.000 1.146 98 R CA 2.068 58.218 56.100 0.085 0.000 0.962 98 R CB -1.193 29.159 30.300 0.087 0.000 0.863 98 R HN 0.330 nan 8.270 nan 0.000 0.442 99 V N -0.560 119.399 119.914 0.075 0.000 2.358 99 V HA -0.122 3.997 4.120 -0.001 0.000 0.246 99 V C 2.316 178.554 176.094 0.239 0.000 1.047 99 V CA 1.958 64.341 62.300 0.139 0.000 1.035 99 V CB -0.858 30.973 31.823 0.014 0.000 0.658 99 V HN 0.449 nan 8.190 nan 0.000 0.452 100 Y N 0.878 121.260 120.300 0.137 0.000 2.128 100 Y HA -0.233 4.316 4.550 -0.001 0.000 0.284 100 Y C 2.618 178.536 175.900 0.030 0.000 1.154 100 Y CA 1.569 59.709 58.100 0.068 0.000 1.149 100 Y CB -0.742 37.659 38.460 -0.099 0.000 0.976 100 Y HN 0.305 nan 8.280 nan 0.000 0.505 101 E N 0.014 120.311 120.200 0.162 0.000 2.086 101 E HA -0.320 4.030 4.350 -0.001 0.000 0.200 101 E C 2.082 178.730 176.600 0.081 0.000 1.012 101 E CA 2.246 58.692 56.400 0.076 0.000 0.812 101 E CB -0.073 29.667 29.700 0.067 0.000 0.743 101 E HN 0.605 nan 8.360 nan 0.000 0.453 102 Q N -1.109 118.745 119.800 0.090 0.000 2.083 102 Q HA -0.114 4.225 4.340 -0.001 0.000 0.198 102 Q C 1.864 177.788 176.000 -0.127 0.000 0.969 102 Q CA 1.154 56.935 55.803 -0.036 0.000 0.838 102 Q CB -0.064 28.603 28.738 -0.117 0.000 0.900 102 Q HN 0.316 nan 8.270 nan 0.000 0.436 103 F N 0.246 120.244 119.950 0.080 0.000 2.743 103 F HA -0.008 4.518 4.527 -0.002 0.000 0.297 103 F C 1.772 177.649 175.800 0.128 0.000 1.131 103 F CA -0.140 57.919 58.000 0.098 0.000 1.426 103 F CB -0.079 38.987 39.000 0.109 0.000 1.116 103 F HN 0.040 nan 8.300 nan 0.000 0.583 104 L N 2.179 123.574 121.223 0.286 0.000 1.976 104 L HA -0.190 4.149 4.340 -0.001 0.000 0.223 104 L C -0.558 176.463 176.870 0.252 0.000 1.081 104 L CA 2.511 57.500 54.840 0.249 0.000 0.784 104 L CB -2.042 40.108 42.059 0.151 0.000 0.896 104 L HN -0.067 nan 8.230 nan 0.000 0.438 105 P HA -0.218 nan 4.420 nan 0.000 0.218 105 P C 1.114 178.486 177.300 0.120 0.000 1.152 105 P CA 1.831 65.007 63.100 0.127 0.000 0.857 105 P CB -0.270 31.468 31.700 0.063 0.000 0.787 106 K N -1.043 119.437 120.400 0.133 0.000 2.366 106 K HA 0.160 4.479 4.320 -0.001 0.000 0.198 106 K C 1.189 177.908 176.600 0.197 0.000 1.044 106 K CA 0.268 56.638 56.287 0.140 0.000 0.973 106 K CB -0.389 32.204 32.500 0.156 0.000 0.767 106 K HN 0.105 nan 8.250 nan 0.000 0.475 107 A N 1.590 124.575 122.820 0.275 0.000 2.445 107 A HA 0.070 4.389 4.320 -0.001 0.000 0.242 107 A C 0.787 178.569 177.584 0.330 0.000 1.075 107 A CA 0.022 52.258 52.037 0.331 0.000 0.777 107 A CB 0.445 19.685 19.000 0.399 0.000 1.013 107 A HN 0.077 nan 8.150 nan 0.000 0.493 108 Q N -0.168 119.817 119.800 0.308 0.000 2.217 108 Q HA 0.203 4.542 4.340 -0.001 0.000 0.217 108 Q C -0.167 176.077 176.000 0.406 0.000 0.844 108 Q CA 0.511 56.452 55.803 0.230 0.000 0.957 108 Q CB 0.530 29.350 28.738 0.137 0.000 1.127 108 Q HN 0.818 nan 8.270 nan 0.000 0.503 109 K N -0.274 120.432 120.400 0.510 0.000 2.639 109 K HA 0.434 4.753 4.320 -0.001 0.000 0.279 109 K C -1.890 174.762 176.600 0.087 0.000 0.976 109 K CA -0.415 56.079 56.287 0.345 0.000 0.861 109 K CB 0.866 33.457 32.500 0.151 0.000 1.436 109 K HN -0.038 nan 8.250 nan 0.000 0.400 110 L N 2.200 123.313 121.223 -0.184 0.000 2.371 110 L HA 0.589 4.928 4.340 -0.001 0.000 0.262 110 L C -1.411 175.356 176.870 -0.172 0.000 1.006 110 L CA -1.018 53.706 54.840 -0.193 0.000 0.818 110 L CB 1.862 43.603 42.059 -0.529 0.000 1.354 110 L HN 0.536 nan 8.230 nan 0.000 0.415 111 Y N 2.446 122.723 120.300 -0.038 0.000 2.332 111 Y HA 0.651 5.200 4.550 -0.001 0.000 0.326 111 Y C -0.562 175.407 175.900 0.116 0.000 0.978 111 Y CA -0.500 57.667 58.100 0.112 0.000 1.205 111 Y CB 1.436 39.941 38.460 0.074 0.000 1.131 111 Y HN 0.273 nan 8.280 nan 0.000 0.462 112 L N 2.507 123.859 121.223 0.215 0.000 2.342 112 L HA 0.732 5.071 4.340 -0.001 0.000 0.271 112 L C -0.175 176.696 176.870 0.001 0.000 1.008 112 L CA -0.831 53.981 54.840 -0.046 0.000 0.818 112 L CB 2.194 43.984 42.059 -0.449 0.000 1.296 112 L HN 0.413 nan 8.230 nan 0.000 0.427 113 T N 0.740 115.221 114.554 -0.122 0.000 2.842 113 T HA 0.335 4.684 4.350 -0.001 0.000 0.308 113 T C -0.555 173.949 174.700 -0.326 0.000 1.041 113 T CA -0.484 61.561 62.100 -0.092 0.000 0.964 113 T CB -0.121 68.786 68.868 0.065 0.000 0.972 113 T HN 0.322 nan 8.240 nan 0.000 0.460 114 H N 3.965 122.957 119.070 -0.129 0.000 2.652 114 H HA 0.367 4.922 4.556 -0.001 0.000 0.298 114 H C -0.012 175.187 175.328 -0.216 0.000 1.076 114 H CA -0.237 55.710 56.048 -0.168 0.000 1.360 114 H CB 0.908 30.598 29.762 -0.119 0.000 1.421 114 H HN 0.482 nan 8.280 nan 0.000 0.464 115 I N 3.541 123.986 120.570 -0.209 0.000 2.354 115 I HA 0.026 4.196 4.170 -0.001 0.000 0.292 115 I C -0.038 175.921 176.117 -0.262 0.000 0.989 115 I CA -0.819 60.297 61.300 -0.306 0.000 1.188 115 I CB 1.484 39.080 38.000 -0.673 0.000 1.342 115 I HN 0.406 nan 8.210 nan 0.000 0.457 116 D N 7.514 127.812 120.400 -0.169 0.000 2.608 116 D HA 0.373 5.012 4.640 -0.001 0.000 0.224 116 D C -0.033 176.135 176.300 -0.220 0.000 1.123 116 D CA 0.196 54.122 54.000 -0.123 0.000 1.030 116 D CB 0.515 41.307 40.800 -0.012 0.000 1.093 116 D HN 0.529 nan 8.370 nan 0.000 0.497 117 A N 1.320 123.939 122.820 -0.334 0.000 2.455 117 A HA 0.416 4.735 4.320 -0.001 0.000 0.300 117 A C -0.368 177.112 177.584 -0.172 0.000 1.040 117 A CA -0.810 50.981 52.037 -0.410 0.000 0.697 117 A CB 1.892 20.333 19.000 -0.930 0.000 1.265 117 A HN 0.122 nan 8.150 nan 0.000 0.407 118 E N 1.331 121.490 120.200 -0.069 0.000 2.081 118 E HA 0.485 4.834 4.350 -0.001 0.000 0.276 118 E C -0.776 175.845 176.600 0.034 0.000 0.950 118 E CA -0.368 56.030 56.400 -0.003 0.000 0.776 118 E CB 1.511 31.221 29.700 0.017 0.000 1.094 118 E HN 0.660 nan 8.360 nan 0.000 0.402 119 V N -0.525 119.428 119.914 0.066 0.000 3.049 119 V HA 0.412 4.531 4.120 -0.001 0.000 0.309 119 V C -0.170 175.988 176.094 0.107 0.000 1.148 119 V CA -1.134 61.224 62.300 0.097 0.000 0.990 119 V CB 1.865 33.773 31.823 0.142 0.000 1.039 119 V HN 0.327 nan 8.190 nan 0.000 0.430 120 E N 0.545 120.798 120.200 0.088 0.000 2.354 120 E HA 0.664 5.013 4.350 -0.001 0.000 0.269 120 E C 0.301 176.940 176.600 0.064 0.000 1.036 120 E CA 0.446 56.899 56.400 0.088 0.000 0.876 120 E CB 1.238 30.978 29.700 0.067 0.000 1.009 120 E HN 1.557 nan 8.360 nan 0.000 0.416 121 G N 0.864 109.699 108.800 0.059 0.000 2.672 121 G HA2 0.427 4.386 3.960 -0.001 0.000 0.292 121 G HA3 0.427 4.386 3.960 -0.001 0.000 0.292 121 G C -0.455 174.406 174.900 -0.064 0.000 1.375 121 G CA -0.274 44.794 45.100 -0.054 0.000 0.890 121 G HN 0.601 nan 8.290 nan 0.000 0.476 122 D N -1.705 118.628 120.400 -0.112 0.000 2.398 122 D HA 0.187 4.827 4.640 -0.001 0.000 0.210 122 D C 0.550 176.795 176.300 -0.092 0.000 1.094 122 D CA 0.109 54.084 54.000 -0.042 0.000 0.839 122 D CB 0.666 41.450 40.800 -0.027 0.000 0.963 122 D HN 0.288 nan 8.370 nan 0.000 0.506 123 T N -0.178 114.201 114.554 -0.291 0.000 2.916 123 T HA 0.425 4.774 4.350 -0.001 0.000 0.298 123 T C -0.974 173.457 174.700 -0.448 0.000 1.031 123 T CA -0.756 61.221 62.100 -0.206 0.000 0.993 123 T CB 1.936 70.771 68.868 -0.055 0.000 1.045 123 T HN 0.088 nan 8.240 nan 0.000 0.454 124 H N 0.709 119.868 119.070 0.148 0.000 2.821 124 H HA 0.422 4.978 4.556 -0.001 0.000 0.373 124 H C -1.089 174.378 175.328 0.231 0.000 1.165 124 H CA -0.784 55.380 56.048 0.193 0.000 1.154 124 H CB 1.959 31.809 29.762 0.147 0.000 1.765 124 H HN 0.529 nan 8.280 nan 0.000 0.549 125 F N 4.107 124.183 119.950 0.210 0.000 2.456 125 F HA 0.173 4.699 4.527 -0.001 0.000 0.358 125 F C -1.815 174.089 175.800 0.173 0.000 1.095 125 F CA -1.793 56.286 58.000 0.132 0.000 1.216 125 F CB 0.591 39.624 39.000 0.055 0.000 1.125 125 F HN 0.278 nan 8.300 nan 0.000 0.549 126 P HA -0.140 nan 4.420 nan 0.000 0.264 126 P C -0.700 176.654 177.300 0.090 0.000 1.173 126 P CA 0.315 63.274 63.100 -0.235 0.000 0.761 126 P CB 0.430 31.931 31.700 -0.332 0.000 0.794 127 D N 1.949 122.437 120.400 0.147 0.000 2.348 127 D HA 0.104 4.743 4.640 -0.001 0.000 0.253 127 D C -0.339 176.126 176.300 0.276 0.000 1.161 127 D CA 0.229 54.345 54.000 0.192 0.000 0.876 127 D CB 0.270 41.123 40.800 0.088 0.000 1.160 127 D HN 0.273 nan 8.370 nan 0.000 0.459 128 Y N 0.291 120.706 120.300 0.191 0.000 2.630 128 Y HA 0.478 5.027 4.550 -0.001 0.000 0.337 128 Y C -0.164 175.882 175.900 0.243 0.000 1.051 128 Y CA -1.399 56.848 58.100 0.245 0.000 1.121 128 Y CB 0.572 39.234 38.460 0.338 0.000 1.299 128 Y HN 0.027 nan 8.280 nan 0.000 0.498 129 E N 3.322 123.739 120.200 0.362 0.000 1.996 129 E HA 0.176 4.525 4.350 -0.001 0.000 0.280 129 E C -1.900 174.920 176.600 0.367 0.000 1.092 129 E CA -2.006 54.537 56.400 0.239 0.000 0.862 129 E CB 1.160 30.972 29.700 0.187 0.000 1.066 129 E HN 0.512 nan 8.360 nan 0.000 0.396 130 P HA -0.190 nan 4.420 nan 0.000 0.218 130 P C 0.656 178.100 177.300 0.239 0.000 1.146 130 P CA 1.111 64.333 63.100 0.203 0.000 0.820 130 P CB 0.525 32.256 31.700 0.051 0.000 0.778 131 D N -0.253 120.249 120.400 0.170 0.000 2.149 131 D HA -0.107 4.533 4.640 -0.001 0.000 0.201 131 D C 1.349 177.710 176.300 0.101 0.000 0.972 131 D CA 0.975 55.045 54.000 0.117 0.000 0.835 131 D CB -0.478 40.361 40.800 0.065 0.000 0.966 131 D HN 0.166 nan 8.370 nan 0.000 0.476 132 D N -0.443 120.008 120.400 0.084 0.000 2.264 132 D HA -0.093 4.546 4.640 -0.001 0.000 0.208 132 D C 0.378 176.508 176.300 -0.283 0.000 0.966 132 D CA 0.569 54.484 54.000 -0.141 0.000 0.864 132 D CB -0.076 40.561 40.800 -0.271 0.000 0.933 132 D HN 0.302 nan 8.370 nan 0.000 0.499 133 W N 0.636 122.019 121.300 0.139 0.000 2.578 133 W HA 0.411 5.070 4.660 -0.002 0.000 0.353 133 W C 0.422 177.003 176.519 0.103 0.000 1.088 133 W CA -0.897 56.525 57.345 0.127 0.000 1.235 133 W CB 1.335 30.906 29.460 0.185 0.000 1.362 133 W HN -0.377 nan 8.180 nan 0.000 0.592 134 E N 1.525 121.948 120.200 0.371 0.000 2.186 134 E HA 0.178 4.527 4.350 -0.001 0.000 0.255 134 E C -0.843 175.891 176.600 0.225 0.000 0.881 134 E CA -0.375 56.163 56.400 0.231 0.000 0.752 134 E CB 1.549 31.338 29.700 0.147 0.000 1.176 134 E HN 0.286 nan 8.360 nan 0.000 0.421 135 S N 3.181 118.995 115.700 0.190 0.000 2.506 135 S HA 0.008 4.477 4.470 -0.001 0.000 0.291 135 S C 0.971 175.661 174.600 0.150 0.000 1.230 135 S CA -0.043 58.255 58.200 0.163 0.000 1.107 135 S CB 0.233 63.508 63.200 0.125 0.000 0.942 135 S HN 0.499 nan 8.310 nan 0.000 0.502 136 V N 4.317 124.335 119.914 0.174 0.000 3.578 136 V HA 0.573 4.692 4.120 -0.001 0.000 0.290 136 V C -0.193 176.062 176.094 0.268 0.000 1.376 136 V CA -0.073 62.332 62.300 0.175 0.000 1.083 136 V CB -0.613 31.296 31.823 0.144 0.000 0.911 136 V HN 0.719 nan 8.190 nan 0.000 0.433 137 F N -0.082 119.914 119.950 0.078 0.000 2.665 137 F HA 0.784 5.310 4.527 -0.001 0.000 0.308 137 F C -1.073 174.794 175.800 0.111 0.000 1.112 137 F CA -0.417 57.640 58.000 0.097 0.000 0.972 137 F CB 1.664 40.734 39.000 0.117 0.000 1.295 137 F HN -0.104 nan 8.300 nan 0.000 0.440 138 S N 3.292 118.485 115.700 -0.845 0.000 2.556 138 S HA 0.594 5.063 4.470 -0.001 0.000 0.271 138 S C -1.783 172.298 174.600 -0.865 0.000 1.135 138 S CA -0.811 57.030 58.200 -0.598 0.000 0.858 138 S CB 2.225 65.282 63.200 -0.238 0.000 1.114 138 S HN 0.734 nan 8.310 nan 0.000 0.468 139 E N 1.681 121.613 120.200 -0.446 0.000 2.499 139 E HA 0.239 4.589 4.350 -0.001 0.000 0.327 139 E C -1.757 174.709 176.600 -0.223 0.000 0.929 139 E CA -0.402 55.844 56.400 -0.256 0.000 0.788 139 E CB 0.665 30.336 29.700 -0.047 0.000 1.452 139 E HN 0.475 nan 8.360 nan 0.000 0.387 140 F N 4.535 124.229 119.950 -0.427 0.000 2.429 140 F HA 0.357 4.883 4.527 -0.001 0.000 0.348 140 F C -0.380 174.883 175.800 -0.895 0.000 1.109 140 F CA 0.479 58.172 58.000 -0.512 0.000 1.232 140 F CB 0.564 39.339 39.000 -0.377 0.000 1.157 140 F HN 0.461 nan 8.300 nan 0.000 0.564 141 H N 3.979 121.945 119.070 -1.840 0.000 2.947 141 H HA 0.136 4.692 4.556 -0.001 0.000 0.354 141 H C -1.212 173.229 175.328 -1.479 0.000 1.085 141 H CA -0.955 54.263 56.048 -1.383 0.000 1.253 141 H CB 1.818 30.635 29.762 -1.576 0.000 1.757 141 H HN 0.534 nan 8.280 nan 0.000 0.523 142 D N 1.268 121.386 120.400 -0.470 0.000 2.313 142 D HA 0.328 4.967 4.640 -0.001 0.000 0.247 142 D C 0.279 176.503 176.300 -0.126 0.000 1.094 142 D CA -0.241 53.655 54.000 -0.173 0.000 0.925 142 D CB 1.514 42.351 40.800 0.062 0.000 1.188 142 D HN 0.659 nan 8.370 nan 0.000 0.430 143 A N 2.162 124.957 122.820 -0.041 0.000 2.475 143 A HA 0.303 4.622 4.320 -0.001 0.000 0.239 143 A C 0.178 177.777 177.584 0.024 0.000 1.087 143 A CA 0.290 52.335 52.037 0.013 0.000 0.779 143 A CB 0.219 19.216 19.000 -0.005 0.000 1.036 143 A HN 0.732 nan 8.150 nan 0.000 0.506 144 D N -2.368 118.052 120.400 0.032 0.000 2.825 144 D HA 0.500 5.139 4.640 -0.001 0.000 0.327 144 D C 0.593 176.901 176.300 0.014 0.000 1.277 144 D CA 0.101 54.119 54.000 0.030 0.000 0.950 144 D CB 0.528 41.357 40.800 0.049 0.000 1.438 144 D HN 0.626 nan 8.370 nan 0.000 0.526 145 A N -0.494 122.336 122.820 0.017 0.000 1.917 145 A HA -0.246 4.073 4.320 -0.001 0.000 0.219 145 A C 1.881 179.469 177.584 0.006 0.000 1.182 145 A CA 2.373 54.415 52.037 0.009 0.000 0.633 145 A CB -0.840 18.167 19.000 0.012 0.000 0.819 145 A HN 0.587 nan 8.150 nan 0.000 0.448 146 Q N -1.139 118.669 119.800 0.015 0.000 2.373 146 Q HA 0.128 4.467 4.340 -0.001 0.000 0.210 146 Q C -0.228 175.779 176.000 0.012 0.000 0.913 146 Q CA 0.166 55.977 55.803 0.013 0.000 0.911 146 Q CB 0.294 29.043 28.738 0.019 0.000 1.040 146 Q HN 0.472 nan 8.270 nan 0.000 0.521 147 N N 1.236 119.950 118.700 0.024 0.000 2.699 147 N HA 0.048 4.788 4.740 -0.001 0.000 0.232 147 N C -0.097 175.421 175.510 0.014 0.000 1.027 147 N CA 0.055 53.123 53.050 0.030 0.000 0.920 147 N CB 1.553 40.098 38.487 0.097 0.000 1.148 147 N HN 0.126 nan 8.380 nan 0.000 0.509 148 S N 0.965 116.636 115.700 -0.049 0.000 2.660 148 S HA -0.017 4.452 4.470 -0.001 0.000 0.228 148 S C 0.099 174.461 174.600 -0.398 0.000 0.966 148 S CA 0.539 58.623 58.200 -0.193 0.000 0.940 148 S CB -0.238 62.817 63.200 -0.243 0.000 0.773 148 S HN 0.525 nan 8.310 nan 0.000 0.535 149 H N 0.291 119.382 119.070 0.034 0.000 2.961 149 H HA 0.566 5.121 4.556 -0.001 0.000 0.371 149 H C -0.395 174.959 175.328 0.044 0.000 1.190 149 H CA -0.437 55.620 56.048 0.015 0.000 1.138 149 H CB 1.859 31.601 29.762 -0.033 0.000 1.816 149 H HN 0.268 nan 8.280 nan 0.000 0.551 150 S N 0.926 116.687 115.700 0.101 0.000 2.652 150 S HA 0.622 5.092 4.470 -0.001 0.000 0.270 150 S C -0.916 173.575 174.600 -0.181 0.000 1.243 150 S CA -0.639 57.457 58.200 -0.174 0.000 0.999 150 S CB 0.728 63.790 63.200 -0.230 0.000 0.973 150 S HN 0.670 nan 8.310 nan 0.000 0.544 151 Y N -2.848 117.122 120.300 -0.550 0.000 2.656 151 Y HA 0.747 5.297 4.550 -0.001 0.000 0.334 151 Y C -1.025 174.448 175.900 -0.712 0.000 1.179 151 Y CA -1.626 56.160 58.100 -0.525 0.000 1.050 151 Y CB 0.693 38.845 38.460 -0.513 0.000 1.308 151 Y HN 0.915 nan 8.280 nan 0.000 0.456 152 C N 2.707 121.769 119.300 -0.395 0.000 2.481 152 C HA 0.771 5.230 4.460 -0.001 0.000 0.324 152 C C -1.256 173.589 174.990 -0.242 0.000 1.170 152 C CA -0.796 57.976 59.018 -0.409 0.000 1.361 152 C CB -0.463 27.206 27.740 -0.119 0.000 1.977 152 C HN 0.638 nan 8.230 nan 0.000 0.459 153 F N 3.608 123.489 119.950 -0.116 0.000 2.389 153 F HA 0.627 5.154 4.527 -0.001 0.000 0.337 153 F C 0.559 176.368 175.800 0.016 0.000 1.112 153 F CA 0.039 57.884 58.000 -0.258 0.000 1.192 153 F CB 0.737 39.389 39.000 -0.581 0.000 1.185 153 F HN 0.635 nan 8.300 nan 0.000 0.552 154 E N 2.295 122.726 120.200 0.386 0.000 2.372 154 E HA 0.612 4.961 4.350 -0.001 0.000 0.279 154 E C -1.811 175.042 176.600 0.422 0.000 0.946 154 E CA -0.569 56.076 56.400 0.409 0.000 0.769 154 E CB 2.208 32.106 29.700 0.330 0.000 1.230 154 E HN 0.557 nan 8.360 nan 0.000 0.442 155 I N 4.180 124.996 120.570 0.411 0.000 2.478 155 I HA 0.319 4.488 4.170 -0.001 0.000 0.287 155 I C -1.254 174.924 176.117 0.102 0.000 1.042 155 I CA -0.824 60.572 61.300 0.161 0.000 1.067 155 I CB 1.296 39.340 38.000 0.074 0.000 1.233 155 I HN 0.336 nan 8.210 nan 0.000 0.431 156 L N 5.795 127.020 121.223 0.002 0.000 2.333 156 L HA 0.632 4.971 4.340 -0.001 0.000 0.269 156 L C -0.339 176.681 176.870 0.249 0.000 1.010 156 L CA -0.557 54.352 54.840 0.116 0.000 0.818 156 L CB 1.367 43.473 42.059 0.078 0.000 1.306 156 L HN 0.452 nan 8.230 nan 0.000 0.430 157 E N 0.474 120.944 120.200 0.451 0.000 2.288 157 E HA 0.463 4.812 4.350 -0.001 0.000 0.268 157 E C -1.012 175.830 176.600 0.403 0.000 0.885 157 E CA -1.132 55.540 56.400 0.452 0.000 0.767 157 E CB 2.494 32.310 29.700 0.195 0.000 1.220 157 E HN 0.383 nan 8.360 nan 0.000 0.427 158 R N 1.442 121.901 120.500 -0.070 0.000 2.449 158 R HA 0.087 4.427 4.340 -0.001 0.000 0.296 158 R C 0.374 176.522 176.300 -0.253 0.000 1.047 158 R CA 0.157 55.860 56.100 -0.662 0.000 1.018 158 R CB 0.593 30.424 30.300 -0.782 0.000 0.962 158 R HN 0.168 nan 8.270 nan 0.000 0.428 159 R N 0.000 120.350 120.500 -0.250 0.000 2.786 159 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 159 R CA 0.000 56.035 56.100 -0.108 0.000 0.921 159 R CB 0.000 30.270 30.300 -0.049 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535