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 1ddr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLNKPV 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 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.628 32.600 0.047 0.000 1.302 2 I N 2.507 123.111 120.570 0.058 0.000 2.312 2 I HA 0.548 4.719 4.170 0.001 0.000 0.290 2 I C -0.556 175.627 176.117 0.110 0.000 1.008 2 I CA 0.039 61.360 61.300 0.035 0.000 1.226 2 I CB 1.981 39.997 38.000 0.027 0.000 1.371 2 I HN 0.734 nan 8.210 nan 0.000 0.468 3 S N 6.680 122.446 115.700 0.110 0.000 2.532 3 S HA 0.754 5.224 4.470 0.001 0.000 0.301 3 S C -0.712 174.008 174.600 0.201 0.000 1.083 3 S CA -0.692 57.640 58.200 0.220 0.000 1.025 3 S CB 1.852 65.280 63.200 0.381 0.000 1.056 3 S HN 0.211 nan 8.310 nan 0.000 0.494 4 L N 2.293 123.663 121.223 0.245 0.000 2.346 4 L HA 0.640 4.981 4.340 0.001 0.000 0.276 4 L C -0.548 176.513 176.870 0.318 0.000 1.006 4 L CA -0.389 54.603 54.840 0.255 0.000 0.817 4 L CB 1.498 43.697 42.059 0.234 0.000 1.272 4 L HN 0.721 nan 8.230 nan 0.000 0.421 5 I N 2.370 123.138 120.570 0.329 0.000 2.498 5 I HA 0.885 5.056 4.170 0.001 0.000 0.290 5 I C -1.009 175.300 176.117 0.319 0.000 1.032 5 I CA -0.176 61.333 61.300 0.348 0.000 1.073 5 I CB 1.485 39.654 38.000 0.282 0.000 1.251 5 I HN 0.729 nan 8.210 nan 0.000 0.426 6 A N 5.326 128.244 122.820 0.163 0.000 2.609 6 A HA 0.909 5.230 4.320 0.001 0.000 0.291 6 A C -1.706 175.873 177.584 -0.008 0.000 1.096 6 A CA -0.452 51.640 52.037 0.093 0.000 0.684 6 A CB 1.597 20.535 19.000 -0.105 0.000 1.282 6 A HN 0.979 nan 8.150 nan 0.000 0.412 7 A N 1.005 123.847 122.820 0.037 0.000 2.304 7 A HA 0.729 5.049 4.320 0.001 0.000 0.314 7 A C -0.656 176.928 177.584 -0.000 0.000 1.187 7 A CA -0.351 51.663 52.037 -0.037 0.000 0.810 7 A CB 0.305 19.323 19.000 0.029 0.000 1.183 7 A HN 0.838 nan 8.150 nan 0.000 0.487 8 L N 1.367 122.513 121.223 -0.129 0.000 2.313 8 L HA 0.895 5.235 4.340 0.001 0.000 0.268 8 L C 0.541 177.395 176.870 -0.026 0.000 1.010 8 L CA -0.798 54.020 54.840 -0.037 0.000 0.814 8 L CB 1.858 43.864 42.059 -0.089 0.000 1.304 8 L HN 0.774 nan 8.230 nan 0.000 0.441 9 A N 0.268 123.128 122.820 0.066 0.000 2.389 9 A HA 0.668 4.988 4.320 0.001 0.000 0.293 9 A C -0.493 177.121 177.584 0.050 0.000 1.186 9 A CA -0.546 51.538 52.037 0.078 0.000 0.828 9 A CB 1.536 20.670 19.000 0.224 0.000 1.369 9 A HN 0.570 nan 8.150 nan 0.000 0.446 10 V N -0.007 119.940 119.914 0.056 0.000 2.720 10 V HA 0.277 4.397 4.120 0.001 0.000 0.307 10 V C -0.084 176.031 176.094 0.036 0.000 1.071 10 V CA 1.255 63.583 62.300 0.046 0.000 1.199 10 V CB -0.254 31.601 31.823 0.052 0.000 0.900 10 V HN 0.953 nan 8.190 nan 0.000 0.494 11 D N 3.089 123.510 120.400 0.036 0.000 2.981 11 D HA -0.212 4.428 4.640 0.001 0.000 0.223 11 D C 0.774 177.034 176.300 -0.065 0.000 1.151 11 D CA 1.212 55.242 54.000 0.050 0.000 0.827 11 D CB -1.113 39.759 40.800 0.119 0.000 1.101 11 D HN 1.086 nan 8.370 nan 0.000 0.426 12 R N -2.573 117.895 120.500 -0.053 0.000 3.878 12 R HA -0.208 4.132 4.340 0.001 0.000 0.330 12 R C -0.055 176.091 176.300 -0.257 0.000 1.186 12 R CA 0.927 56.979 56.100 -0.080 0.000 0.885 12 R CB -1.768 28.568 30.300 0.060 0.000 1.377 12 R HN 0.223 nan 8.270 nan 0.000 0.523 13 V N 2.784 122.547 119.914 -0.253 0.000 2.529 13 V HA 0.177 4.297 4.120 0.001 0.000 0.292 13 V C 1.043 177.171 176.094 0.058 0.000 1.028 13 V CA 0.709 62.920 62.300 -0.148 0.000 1.074 13 V CB 0.345 32.157 31.823 -0.019 0.000 0.958 13 V HN 0.268 nan 8.190 nan 0.000 0.481 14 I N 1.856 122.485 120.570 0.098 0.000 2.957 14 I HA 0.898 5.068 4.170 0.001 0.000 0.310 14 I C 0.716 176.885 176.117 0.087 0.000 1.063 14 I CA -1.010 60.392 61.300 0.169 0.000 1.033 14 I CB 1.821 39.999 38.000 0.298 0.000 1.230 14 I HN 0.607 nan 8.210 nan 0.000 0.447 15 G N 1.555 110.386 108.800 0.052 0.000 2.720 15 G HA2 0.235 4.196 3.960 0.001 0.000 0.237 15 G HA3 0.235 4.196 3.960 0.001 0.000 0.237 15 G C -0.108 174.779 174.900 -0.023 0.000 1.239 15 G CA -0.170 44.909 45.100 -0.035 0.000 0.847 15 G HN 0.916 nan 8.290 nan 0.000 0.593 16 M N -1.101 118.460 119.600 -0.065 0.000 2.060 16 M HA 0.292 4.773 4.480 0.001 0.000 0.273 16 M C 1.245 177.443 176.300 -0.170 0.000 1.139 16 M CA 0.535 55.770 55.300 -0.108 0.000 1.091 16 M CB 0.678 33.227 32.600 -0.086 0.000 1.860 16 M HN 0.783 nan 8.290 nan 0.000 0.638 17 E N -0.388 119.755 120.200 -0.095 0.000 3.182 17 E HA 0.122 4.472 4.350 0.001 0.000 0.283 17 E C -0.619 175.965 176.600 -0.027 0.000 1.167 17 E CA -0.238 56.139 56.400 -0.038 0.000 2.016 17 E CB 0.396 30.079 29.700 -0.030 0.000 2.094 17 E HN 0.241 nan 8.360 nan 0.000 1.000 18 N N 1.417 120.088 118.700 -0.049 0.000 2.340 18 N HA 0.249 4.990 4.740 0.001 0.000 0.236 18 N C -0.162 175.286 175.510 -0.103 0.000 1.296 18 N CA 0.719 53.731 53.050 -0.063 0.000 0.896 18 N CB 0.477 38.926 38.487 -0.064 0.000 1.127 18 N HN 0.340 nan 8.380 nan 0.000 0.442 19 A N 1.050 123.798 122.820 -0.120 0.000 2.366 19 A HA 0.266 4.586 4.320 0.001 0.000 0.249 19 A C 0.557 177.971 177.584 -0.282 0.000 1.084 19 A CA -0.274 51.657 52.037 -0.177 0.000 0.794 19 A CB 0.122 19.031 19.000 -0.150 0.000 1.034 19 A HN 0.527 nan 8.150 nan 0.000 0.491 20 M N 2.636 121.961 119.600 -0.459 0.000 2.217 20 M HA 0.203 4.683 4.480 0.001 0.000 0.354 20 M C -1.868 173.931 176.300 -0.834 0.000 1.225 20 M CA -2.224 52.582 55.300 -0.822 0.000 1.137 20 M CB 0.416 32.149 32.600 -1.445 0.000 1.576 20 M HN 0.404 nan 8.290 nan 0.000 0.461 21 P HA 0.083 nan 4.420 nan 0.000 0.235 21 P C -1.459 175.834 177.300 -0.012 0.000 1.720 21 P CA 0.289 63.245 63.100 -0.240 0.000 1.003 21 P CB -0.889 30.744 31.700 -0.110 0.000 1.968 22 W N -0.576 120.718 121.300 -0.010 0.000 2.926 22 W HA 0.497 5.157 4.660 0.001 0.000 0.361 22 W C -1.861 174.674 176.519 0.027 0.000 1.195 22 W CA -1.051 56.307 57.345 0.022 0.000 1.177 22 W CB -0.059 29.234 29.460 -0.278 0.000 1.453 22 W HN -0.214 nan 8.180 nan 0.000 0.571 23 N N 1.596 120.571 118.700 0.457 0.000 2.640 23 N HA 0.408 5.149 4.740 0.001 0.000 0.262 23 N C -2.003 173.613 175.510 0.176 0.000 1.174 23 N CA -0.281 52.925 53.050 0.260 0.000 0.791 23 N CB 0.815 39.398 38.487 0.161 0.000 1.279 23 N HN 0.628 nan 8.380 nan 0.000 0.535 24 L N 4.282 125.585 121.223 0.133 0.000 2.384 24 L HA 0.439 4.779 4.340 0.001 0.000 0.261 24 L C -1.597 175.234 176.870 -0.066 0.000 1.024 24 L CA -1.561 53.236 54.840 -0.072 0.000 0.899 24 L CB 2.206 44.075 42.059 -0.318 0.000 1.243 24 L HN 0.176 nan 8.230 nan 0.000 0.449 25 P HA -0.109 nan 4.420 nan 0.000 0.217 25 P C 1.487 178.783 177.300 -0.007 0.000 1.151 25 P CA 0.905 64.002 63.100 -0.004 0.000 0.828 25 P CB 0.436 32.141 31.700 0.009 0.000 0.788 26 A N 0.011 122.790 122.820 -0.069 0.000 1.930 26 A HA -0.218 4.103 4.320 0.001 0.000 0.217 26 A C 2.169 179.826 177.584 0.122 0.000 1.175 26 A CA 2.042 54.077 52.037 -0.004 0.000 0.627 26 A CB -1.505 17.445 19.000 -0.084 0.000 0.815 26 A HN 0.152 nan 8.150 nan 0.000 0.443 27 D N -0.258 120.144 120.400 0.005 0.000 2.178 27 D HA -0.074 4.566 4.640 0.001 0.000 0.202 27 D C 1.677 178.139 176.300 0.270 0.000 0.974 27 D CA 0.955 55.059 54.000 0.173 0.000 0.841 27 D CB -0.193 40.564 40.800 -0.072 0.000 0.953 27 D HN 0.423 nan 8.370 nan 0.000 0.478 28 L N -0.285 121.035 121.223 0.163 0.000 2.179 28 L HA 0.113 4.453 4.340 0.001 0.000 0.208 28 L C 2.506 179.491 176.870 0.191 0.000 1.096 28 L CA 0.802 55.762 54.840 0.200 0.000 0.779 28 L CB -0.289 41.840 42.059 0.115 0.000 0.922 28 L HN 0.041 nan 8.230 nan 0.000 0.443 29 A N 0.005 122.905 122.820 0.133 0.000 1.854 29 A HA -0.247 4.074 4.320 0.001 0.000 0.214 29 A C 2.142 179.757 177.584 0.051 0.000 1.192 29 A CA 1.283 53.364 52.037 0.072 0.000 0.611 29 A CB -1.054 17.984 19.000 0.064 0.000 0.832 29 A HN 0.665 nan 8.150 nan 0.000 0.442 30 W N 0.027 121.251 121.300 -0.127 0.000 2.338 30 W HA -0.251 4.409 4.660 0.001 0.000 0.304 30 W C 1.805 178.227 176.519 -0.161 0.000 1.212 30 W CA 2.009 59.185 57.345 -0.282 0.000 1.264 30 W CB -0.710 28.380 29.460 -0.616 0.000 1.142 30 W HN 0.365 nan 8.180 nan 0.000 0.512 31 F N 2.241 122.165 119.950 -0.043 0.000 2.046 31 F HA -0.193 4.334 4.527 0.001 0.000 0.297 31 F C 2.749 178.404 175.800 -0.242 0.000 1.123 31 F CA 3.036 60.956 58.000 -0.132 0.000 1.199 31 F CB -1.022 38.005 39.000 0.045 0.000 0.972 31 F HN -0.182 nan 8.300 nan 0.000 0.474 32 K N 0.460 120.715 120.400 -0.241 0.000 2.009 32 K HA -0.292 4.029 4.320 0.001 0.000 0.210 32 K C 2.470 178.845 176.600 -0.375 0.000 1.049 32 K CA 1.997 58.093 56.287 -0.318 0.000 0.929 32 K CB -0.457 31.977 32.500 -0.111 0.000 0.714 32 K HN 0.356 nan 8.250 nan 0.000 0.440 33 R N 0.369 120.671 120.500 -0.330 0.000 2.159 33 R HA -0.114 4.227 4.340 0.001 0.000 0.237 33 R C 1.461 177.487 176.300 -0.455 0.000 1.131 33 R CA 1.932 57.830 56.100 -0.336 0.000 0.982 33 R CB -0.232 29.899 30.300 -0.282 0.000 0.868 33 R HN 0.347 nan 8.270 nan 0.000 0.453 34 N N -0.571 117.738 118.700 -0.651 0.000 2.409 34 N HA -0.056 4.684 4.740 0.001 0.000 0.174 34 N C 1.176 176.281 175.510 -0.676 0.000 1.037 34 N CA 1.559 54.145 53.050 -0.773 0.000 0.898 34 N CB 0.427 38.210 38.487 -1.173 0.000 1.010 34 N HN 0.446 nan 8.380 nan 0.000 0.445 35 T N -1.180 112.968 114.554 -0.676 0.000 3.037 35 T HA 0.143 4.493 4.350 0.001 0.000 0.251 35 T C 0.835 175.295 174.700 -0.400 0.000 1.079 35 T CA -0.290 61.460 62.100 -0.583 0.000 1.067 35 T CB -0.041 68.335 68.868 -0.821 0.000 0.948 35 T HN -0.076 nan 8.240 nan 0.000 0.496 36 L N 2.639 123.648 121.223 -0.358 0.000 2.483 36 L HA 0.265 4.606 4.340 0.001 0.000 0.276 36 L C 0.276 177.027 176.870 -0.198 0.000 1.213 36 L CA 0.663 55.357 54.840 -0.243 0.000 0.843 36 L CB -0.365 41.571 42.059 -0.206 0.000 1.107 36 L HN 0.303 nan 8.230 nan 0.000 0.487 37 N N 1.336 119.946 118.700 -0.149 0.000 2.800 37 N HA -0.210 4.530 4.740 0.001 0.000 0.250 37 N C -0.824 174.612 175.510 -0.122 0.000 1.078 37 N CA 1.168 54.146 53.050 -0.120 0.000 0.804 37 N CB -0.912 37.509 38.487 -0.110 0.000 1.135 37 N HN 0.654 nan 8.380 nan 0.000 0.565 38 K N -0.064 120.250 120.400 -0.144 0.000 2.443 38 K HA 0.485 4.805 4.320 0.001 0.000 0.251 38 K C -2.639 173.885 176.600 -0.128 0.000 0.972 38 K CA -1.613 54.591 56.287 -0.139 0.000 0.833 38 K CB 2.596 34.988 32.500 -0.180 0.000 1.317 38 K HN -0.193 nan 8.250 nan 0.000 0.441 39 P HA 0.084 nan 4.420 nan 0.000 0.287 39 P C -0.746 176.490 177.300 -0.107 0.000 1.294 39 P CA -0.427 62.615 63.100 -0.097 0.000 0.776 39 P CB 0.769 32.419 31.700 -0.082 0.000 0.889 40 V N 3.693 123.550 119.914 -0.094 0.000 2.384 40 V HA 0.462 4.582 4.120 0.001 0.000 0.287 40 V C 0.447 176.512 176.094 -0.050 0.000 1.020 40 V CA -0.866 61.392 62.300 -0.071 0.000 0.850 40 V CB 1.281 33.077 31.823 -0.045 0.000 0.987 40 V HN 0.347 nan 8.190 nan 0.000 0.436 41 I N 6.516 127.057 120.570 -0.048 0.000 2.385 41 I HA 0.663 4.834 4.170 0.001 0.000 0.294 41 I C 0.123 176.259 176.117 0.032 0.000 0.988 41 I CA -0.273 61.012 61.300 -0.025 0.000 1.265 41 I CB 1.551 39.521 38.000 -0.050 0.000 1.388 41 I HN 0.824 nan 8.210 nan 0.000 0.480 42 M N 4.017 123.632 119.600 0.025 0.000 2.622 42 M HA 0.759 5.239 4.480 0.001 0.000 0.276 42 M C -0.628 175.690 176.300 0.030 0.000 1.265 42 M CA -0.712 54.613 55.300 0.043 0.000 0.850 42 M CB 1.967 34.615 32.600 0.080 0.000 1.720 42 M HN 0.453 nan 8.290 nan 0.000 0.465 43 G N 0.311 109.139 108.800 0.047 0.000 2.511 43 G HA2 0.454 4.414 3.960 0.001 0.000 0.316 43 G HA3 0.454 4.414 3.960 0.001 0.000 0.316 43 G C 0.064 175.025 174.900 0.102 0.000 1.210 43 G CA -0.740 44.398 45.100 0.063 0.000 0.969 43 G HN 0.997 nan 8.290 nan 0.000 0.492 44 R N -1.202 119.350 120.500 0.086 0.000 2.096 44 R HA -0.115 4.226 4.340 0.001 0.000 0.235 44 R C 2.172 178.528 176.300 0.094 0.000 1.127 44 R CA 1.848 58.014 56.100 0.110 0.000 0.968 44 R CB -0.385 29.918 30.300 0.004 0.000 0.861 44 R HN 0.782 nan 8.270 nan 0.000 0.440 45 H N -1.067 118.080 119.070 0.128 0.000 2.353 45 H HA -0.051 4.505 4.556 0.001 0.000 0.300 45 H C 1.994 177.365 175.328 0.071 0.000 1.090 45 H CA 2.118 58.216 56.048 0.084 0.000 1.327 45 H CB -0.066 29.719 29.762 0.038 0.000 1.383 45 H HN 0.196 nan 8.280 nan 0.000 0.508 46 T N 0.636 115.303 114.554 0.187 0.000 2.777 46 T HA -0.208 4.142 4.350 0.001 0.000 0.266 46 T C 1.789 176.566 174.700 0.128 0.000 1.040 46 T CA 1.130 63.301 62.100 0.118 0.000 1.141 46 T CB -0.383 68.539 68.868 0.090 0.000 0.868 46 T HN 0.579 nan 8.240 nan 0.000 0.444 47 W N 2.384 123.682 121.300 -0.004 0.000 2.342 47 W HA -0.164 4.497 4.660 0.001 0.000 0.297 47 W C 1.517 178.038 176.519 0.003 0.000 1.213 47 W CA 1.150 58.483 57.345 -0.020 0.000 1.251 47 W CB -0.054 29.374 29.460 -0.053 0.000 1.136 47 W HN 0.228 nan 8.180 nan 0.000 0.526 48 E N 0.549 120.662 120.200 -0.145 0.000 2.047 48 E HA -0.146 4.204 4.350 0.001 0.000 0.191 48 E C 2.265 178.739 176.600 -0.210 0.000 0.987 48 E CA 1.699 57.970 56.400 -0.215 0.000 0.799 48 E CB -1.006 28.678 29.700 -0.026 0.000 0.752 48 E HN 0.170 nan 8.360 nan 0.000 0.449 49 S N 1.041 116.674 115.700 -0.111 0.000 2.383 49 S HA -0.079 4.391 4.470 0.001 0.000 0.229 49 S C 2.134 176.653 174.600 -0.135 0.000 1.030 49 S CA 0.843 58.984 58.200 -0.098 0.000 1.002 49 S CB -0.217 62.953 63.200 -0.051 0.000 0.829 49 S HN 0.217 nan 8.310 nan 0.000 0.467 50 I N 0.696 121.163 120.570 -0.172 0.000 2.406 50 I HA 0.012 4.183 4.170 0.001 0.000 0.249 50 I C 2.079 178.029 176.117 -0.280 0.000 1.122 50 I CA 0.723 61.918 61.300 -0.174 0.000 1.431 50 I CB -0.775 37.150 38.000 -0.124 0.000 1.087 50 I HN 0.460 nan 8.210 nan 0.000 0.424 51 G N 2.307 110.829 108.800 -0.463 0.000 2.166 51 G HA2 -0.317 3.644 3.960 0.001 0.000 0.260 51 G HA3 -0.317 3.644 3.960 0.001 0.000 0.260 51 G C 0.307 174.907 174.900 -0.500 0.000 0.986 51 G CA 0.803 45.619 45.100 -0.475 0.000 0.683 51 G HN 0.652 nan 8.290 nan 0.000 0.527 52 R N -2.294 117.822 120.500 -0.640 0.000 2.829 52 R HA 0.575 4.915 4.340 0.001 0.000 0.283 52 R C -3.360 172.806 176.300 -0.222 0.000 1.013 52 R CA -1.291 54.581 56.100 -0.381 0.000 0.848 52 R CB 0.086 30.295 30.300 -0.151 0.000 1.291 52 R HN 0.079 nan 8.270 nan 0.000 0.496 53 P HA 0.182 nan 4.420 nan 0.000 0.279 53 P C -0.485 176.883 177.300 0.114 0.000 1.239 53 P CA -0.416 62.848 63.100 0.274 0.000 0.789 53 P CB 0.808 32.655 31.700 0.245 0.000 0.933 54 L N 4.823 126.112 121.223 0.110 0.000 2.410 54 L HA 0.200 4.541 4.340 0.001 0.000 0.273 54 L C -1.912 174.967 176.870 0.016 0.000 1.152 54 L CA -1.773 53.100 54.840 0.055 0.000 0.855 54 L CB -0.226 41.867 42.059 0.057 0.000 1.129 54 L HN 0.202 nan 8.230 nan 0.000 0.463 55 P HA 0.112 nan 4.420 nan 0.000 0.271 55 P C 0.588 177.864 177.300 -0.040 0.000 1.233 55 P CA 0.267 63.357 63.100 -0.016 0.000 0.764 55 P CB 1.000 32.691 31.700 -0.015 0.000 0.825 56 G N 2.551 111.326 108.800 -0.041 0.000 2.147 56 G HA2 -0.268 3.692 3.960 0.001 0.000 0.244 56 G HA3 -0.268 3.692 3.960 0.001 0.000 0.244 56 G C -0.013 174.842 174.900 -0.076 0.000 1.005 56 G CA -0.346 44.720 45.100 -0.058 0.000 0.713 56 G HN 0.571 nan 8.290 nan 0.000 0.515 57 R N -0.637 119.822 120.500 -0.068 0.000 2.564 57 R HA 0.426 4.766 4.340 0.001 0.000 0.284 57 R C -0.111 176.150 176.300 -0.064 0.000 1.031 57 R CA -0.922 55.129 56.100 -0.082 0.000 0.904 57 R CB 1.555 31.795 30.300 -0.100 0.000 1.199 57 R HN 0.179 nan 8.270 nan 0.000 0.443 58 K N 3.440 123.797 120.400 -0.073 0.000 2.315 58 K HA 0.129 4.449 4.320 0.001 0.000 0.291 58 K C -0.723 175.826 176.600 -0.085 0.000 1.074 58 K CA -0.258 55.986 56.287 -0.073 0.000 0.936 58 K CB 0.360 32.819 32.500 -0.069 0.000 1.049 58 K HN 0.506 nan 8.250 nan 0.000 0.471 59 N N 5.785 124.429 118.700 -0.093 0.000 2.430 59 N HA 0.161 4.901 4.740 0.001 0.000 0.265 59 N C -0.634 174.745 175.510 -0.219 0.000 1.100 59 N CA -0.104 52.874 53.050 -0.120 0.000 0.961 59 N CB 0.926 39.361 38.487 -0.086 0.000 1.075 59 N HN 0.425 nan 8.380 nan 0.000 0.478 60 I N 2.889 123.344 120.570 -0.192 0.000 2.382 60 I HA 0.294 4.464 4.170 0.001 0.000 0.286 60 I C -0.407 175.568 176.117 -0.236 0.000 1.002 60 I CA -0.653 60.518 61.300 -0.215 0.000 1.135 60 I CB 1.199 39.136 38.000 -0.105 0.000 1.288 60 I HN 0.293 nan 8.210 nan 0.000 0.448 61 I N 6.901 127.227 120.570 -0.408 0.000 2.331 61 I HA 0.300 4.470 4.170 0.001 0.000 0.292 61 I C -0.272 175.784 176.117 -0.100 0.000 0.998 61 I CA -0.225 60.864 61.300 -0.353 0.000 1.267 61 I CB 1.138 38.644 38.000 -0.825 0.000 1.386 61 I HN 0.415 nan 8.210 nan 0.000 0.476 62 L N 6.002 127.225 121.223 0.001 0.000 2.257 62 L HA 0.622 4.963 4.340 0.001 0.000 0.290 62 L C -0.154 176.762 176.870 0.076 0.000 1.044 62 L CA 0.150 55.025 54.840 0.060 0.000 0.810 62 L CB 0.857 42.965 42.059 0.082 0.000 1.193 62 L HN 0.743 nan 8.230 nan 0.000 0.425 63 S N 1.523 117.281 115.700 0.097 0.000 2.565 63 S HA 0.352 4.823 4.470 0.001 0.000 0.269 63 S C 0.163 174.794 174.600 0.052 0.000 1.153 63 S CA -0.425 57.825 58.200 0.083 0.000 0.835 63 S CB 2.146 65.422 63.200 0.127 0.000 1.122 63 S HN 0.554 nan 8.310 nan 0.000 0.462 64 S N 0.853 116.567 115.700 0.023 0.000 2.492 64 S HA 0.217 4.688 4.470 0.001 0.000 0.218 64 S C -0.101 174.487 174.600 -0.020 0.000 1.016 64 S CA 0.105 58.306 58.200 0.003 0.000 0.916 64 S CB 0.086 63.286 63.200 0.001 0.000 0.791 64 S HN 0.620 nan 8.310 nan 0.000 0.513 65 Q N 1.578 121.361 119.800 -0.027 0.000 2.279 65 Q HA 0.348 4.689 4.340 0.001 0.000 0.256 65 Q C -1.961 173.963 176.000 -0.127 0.000 0.937 65 Q CA -1.753 54.012 55.803 -0.062 0.000 0.933 65 Q CB -0.391 28.319 28.738 -0.048 0.000 1.189 65 Q HN 0.212 nan 8.270 nan 0.000 0.417 66 P HA -0.068 nan 4.420 nan 0.000 0.255 66 P C 0.603 177.570 177.300 -0.555 0.000 1.123 66 P CA 0.807 63.739 63.100 -0.281 0.000 0.766 66 P CB -0.028 nan 31.700 nan 0.000 0.705 67 G N 2.775 111.065 108.800 -0.852 0.000 2.404 67 G HA2 0.449 4.410 3.960 0.001 0.000 0.289 67 G HA3 0.449 4.410 3.960 0.001 0.000 0.289 67 G C 0.915 174.741 174.900 -1.789 0.000 1.074 67 G CA 0.695 44.470 45.100 -2.208 0.000 1.210 67 G HN 0.952 nan 8.290 nan 0.000 0.434 68 T N 1.138 114.877 114.554 -1.358 0.000 3.609 68 T HA 0.308 4.659 4.350 0.001 0.000 0.245 68 T C 0.477 175.143 174.700 -0.056 0.000 0.980 68 T CA 0.061 61.882 62.100 -0.465 0.000 0.940 68 T CB -0.194 68.561 68.868 -0.187 0.000 1.105 68 T HN 0.504 nan 8.240 nan 0.000 0.627 69 D N 0.572 121.003 120.400 0.053 0.000 2.663 69 D HA 0.242 4.882 4.640 0.001 0.000 0.233 69 D C -1.777 174.779 176.300 0.427 0.000 1.240 69 D CA -0.377 53.873 54.000 0.415 0.000 0.774 69 D CB 1.836 43.046 40.800 0.684 0.000 1.443 69 D HN 0.229 nan 8.370 nan 0.000 0.441 70 D N 1.752 122.302 120.400 0.250 0.000 2.634 70 D HA 0.395 5.036 4.640 0.001 0.000 0.318 70 D C 0.662 177.038 176.300 0.127 0.000 1.226 70 D CA -0.355 53.749 54.000 0.174 0.000 0.899 70 D CB 1.128 41.988 40.800 0.099 0.000 1.025 70 D HN 0.184 nan 8.370 nan 0.000 0.501 71 R N -0.348 120.219 120.500 0.111 0.000 2.709 71 R HA 0.125 4.466 4.340 0.001 0.000 0.200 71 R C -0.139 176.142 176.300 -0.031 0.000 0.974 71 R CA 0.168 56.301 56.100 0.055 0.000 1.416 71 R CB 1.101 31.461 30.300 0.100 0.000 1.709 71 R HN 0.265 nan 8.270 nan 0.000 0.546 72 V N -0.347 119.478 119.914 -0.149 0.000 2.881 72 V HA 0.606 4.727 4.120 0.001 0.000 0.316 72 V C 0.033 175.867 176.094 -0.432 0.000 1.070 72 V CA -0.729 61.334 62.300 -0.395 0.000 0.976 72 V CB 1.877 33.203 31.823 -0.828 0.000 1.038 72 V HN -0.082 nan 8.190 nan 0.000 0.446 73 T N 2.547 116.863 114.554 -0.398 0.000 2.817 73 T HA 0.434 4.784 4.350 0.001 0.000 0.293 73 T C -0.970 173.500 174.700 -0.384 0.000 0.964 73 T CA 0.369 62.324 62.100 -0.242 0.000 1.085 73 T CB 0.283 69.070 68.868 -0.134 0.000 0.921 73 T HN 0.707 nan 8.240 nan 0.000 0.502 74 W N 3.263 124.485 121.300 -0.131 0.000 2.417 74 W HA 0.574 5.234 4.660 0.001 0.000 0.315 74 W C -0.106 176.365 176.519 -0.080 0.000 1.045 74 W CA -0.926 56.338 57.345 -0.134 0.000 1.221 74 W CB 0.938 30.313 29.460 -0.142 0.000 1.309 74 W HN 0.561 nan 8.180 nan 0.000 0.453 75 V N -0.066 119.931 119.914 0.137 0.000 3.019 75 V HA 0.911 5.032 4.120 0.001 0.000 0.317 75 V C 0.226 176.370 176.094 0.084 0.000 1.094 75 V CA -0.616 61.737 62.300 0.088 0.000 1.000 75 V CB 1.372 33.230 31.823 0.059 0.000 1.060 75 V HN 0.569 nan 8.190 nan 0.000 0.443 76 K N 0.674 121.107 120.400 0.054 0.000 2.360 76 K HA 0.637 4.957 4.320 0.001 0.000 0.196 76 K C 0.825 177.438 176.600 0.022 0.000 1.049 76 K CA 0.738 57.046 56.287 0.035 0.000 1.049 76 K CB -0.129 32.383 32.500 0.020 0.000 0.881 76 K HN 1.612 nan 8.250 nan 0.000 0.542 77 S N -2.200 113.514 115.700 0.023 0.000 2.638 77 S HA 0.477 4.948 4.470 0.001 0.000 0.274 77 S C 0.822 175.426 174.600 0.007 0.000 1.157 77 S CA 0.049 58.250 58.200 0.002 0.000 0.826 77 S CB 1.507 64.706 63.200 -0.002 0.000 1.139 77 S HN 0.006 nan 8.310 nan 0.000 0.474 78 V N 1.498 121.382 119.914 -0.051 0.000 2.307 78 V HA -0.112 4.009 4.120 0.001 0.000 0.245 78 V C 1.944 178.062 176.094 0.040 0.000 1.045 78 V CA 2.378 64.622 62.300 -0.093 0.000 1.024 78 V CB -0.851 30.785 31.823 -0.312 0.000 0.651 78 V HN 0.942 nan 8.190 nan 0.000 0.449 79 D N -0.284 120.129 120.400 0.021 0.000 2.219 79 D HA -0.213 4.427 4.640 0.001 0.000 0.205 79 D C 1.970 178.309 176.300 0.065 0.000 0.970 79 D CA 1.161 55.193 54.000 0.053 0.000 0.851 79 D CB -0.135 40.682 40.800 0.029 0.000 0.943 79 D HN 0.635 nan 8.370 nan 0.000 0.488 80 E N 0.842 121.075 120.200 0.055 0.000 2.230 80 E HA 0.002 4.352 4.350 0.001 0.000 0.192 80 E C 1.981 178.625 176.600 0.072 0.000 0.987 80 E CA 0.505 56.937 56.400 0.053 0.000 0.841 80 E CB 0.121 29.844 29.700 0.038 0.000 0.783 80 E HN 0.155 nan 8.360 nan 0.000 0.481 81 A N 1.482 124.372 122.820 0.116 0.000 1.898 81 A HA -0.112 4.209 4.320 0.001 0.000 0.216 81 A C 2.080 179.739 177.584 0.126 0.000 1.181 81 A CA 0.874 53.001 52.037 0.150 0.000 0.620 81 A CB -0.403 18.781 19.000 0.306 0.000 0.819 81 A HN 0.294 nan 8.150 nan 0.000 0.442 82 I N 0.266 120.935 120.570 0.166 0.000 2.151 82 I HA -0.301 3.870 4.170 0.001 0.000 0.243 82 I C 2.922 179.071 176.117 0.054 0.000 1.080 82 I CA 1.696 63.065 61.300 0.114 0.000 1.339 82 I CB -1.591 36.497 38.000 0.146 0.000 1.039 82 I HN 0.377 nan 8.210 nan 0.000 0.409 83 A N 0.794 123.644 122.820 0.051 0.000 1.898 83 A HA -0.086 4.234 4.320 0.001 0.000 0.216 83 A C 2.580 180.173 177.584 0.014 0.000 1.181 83 A CA 1.828 53.882 52.037 0.029 0.000 0.620 83 A CB -0.843 18.174 19.000 0.028 0.000 0.819 83 A HN 0.421 nan 8.150 nan 0.000 0.442 84 A N -0.495 122.334 122.820 0.015 0.000 2.054 84 A HA -0.288 4.032 4.320 0.001 0.000 0.223 84 A C 2.152 179.725 177.584 -0.018 0.000 1.169 84 A CA 2.116 54.151 52.037 -0.003 0.000 0.655 84 A CB -1.418 17.577 19.000 -0.007 0.000 0.812 84 A HN 0.954 nan 8.150 nan 0.000 0.462 85 C N -2.687 116.602 119.300 -0.018 0.000 2.634 85 C HA 0.546 5.007 4.460 0.001 0.000 0.268 85 C C 1.855 176.831 174.990 -0.024 0.000 1.322 85 C CA -0.531 58.468 59.018 -0.031 0.000 1.737 85 C CB -1.283 26.431 27.740 -0.043 0.000 1.976 85 C HN 1.389 nan 8.230 nan 0.000 0.547 86 G N 0.992 109.785 108.800 -0.012 0.000 2.539 86 G HA2 -0.199 3.762 3.960 0.001 0.000 0.256 86 G HA3 -0.199 3.762 3.960 0.001 0.000 0.256 86 G C -0.875 174.021 174.900 -0.008 0.000 1.233 86 G CA 0.328 45.423 45.100 -0.008 0.000 0.936 86 G HN 0.437 nan 8.290 nan 0.000 0.571 87 D N 1.316 121.710 120.400 -0.009 0.000 2.479 87 D HA 0.469 5.109 4.640 0.001 0.000 0.247 87 D C 0.556 176.847 176.300 -0.015 0.000 1.119 87 D CA 0.412 54.407 54.000 -0.008 0.000 0.922 87 D CB 0.877 41.675 40.800 -0.004 0.000 1.014 87 D HN 0.778 nan 8.370 nan 0.000 0.510 88 V N 1.233 121.135 119.914 -0.020 0.000 2.994 88 V HA 0.557 4.677 4.120 0.001 0.000 0.318 88 V C -1.841 174.239 176.094 -0.023 0.000 1.085 88 V CA -1.531 60.752 62.300 -0.028 0.000 0.998 88 V CB 1.339 33.137 31.823 -0.041 0.000 1.063 88 V HN 0.086 nan 8.190 nan 0.000 0.447 89 P HA 0.091 nan 4.420 nan 0.000 0.213 89 P C 0.119 177.410 177.300 -0.015 0.000 1.170 89 P CA 0.920 64.009 63.100 -0.018 0.000 0.889 89 P CB 0.277 31.964 31.700 -0.023 0.000 0.782 90 E N -0.586 119.597 120.200 -0.029 0.000 2.212 90 E HA 0.515 4.865 4.350 0.001 0.000 0.268 90 E C -0.989 175.577 176.600 -0.057 0.000 0.902 90 E CA -0.642 55.741 56.400 -0.028 0.000 0.779 90 E CB 1.128 30.812 29.700 -0.026 0.000 1.172 90 E HN -0.077 nan 8.360 nan 0.000 0.409 91 I N 3.920 124.456 120.570 -0.056 0.000 2.436 91 I HA 0.299 4.470 4.170 0.001 0.000 0.289 91 I C -0.565 175.493 176.117 -0.098 0.000 1.010 91 I CA -0.926 60.318 61.300 -0.093 0.000 1.098 91 I CB 1.471 39.403 38.000 -0.113 0.000 1.266 91 I HN 0.385 nan 8.210 nan 0.000 0.434 92 M N 6.225 125.754 119.600 -0.119 0.000 2.209 92 M HA 0.377 4.857 4.480 0.001 0.000 0.355 92 M C -0.512 175.745 176.300 -0.071 0.000 1.171 92 M CA -0.754 54.487 55.300 -0.098 0.000 1.069 92 M CB 1.611 34.104 32.600 -0.178 0.000 1.622 92 M HN 0.184 nan 8.290 nan 0.000 0.459 93 V N 5.830 125.737 119.914 -0.012 0.000 2.293 93 V HA 0.211 4.332 4.120 0.001 0.000 0.275 93 V C 1.113 177.347 176.094 0.233 0.000 1.021 93 V CA -0.330 61.980 62.300 0.017 0.000 0.815 93 V CB 0.647 32.416 31.823 -0.090 0.000 1.025 93 V HN 0.865 nan 8.190 nan 0.000 0.448 94 I N 2.326 123.035 120.570 0.231 0.000 3.684 94 I HA 0.648 4.819 4.170 0.001 0.000 0.304 94 I C 0.998 177.300 176.117 0.308 0.000 1.278 94 I CA 0.779 62.295 61.300 0.360 0.000 1.272 94 I CB -0.415 37.841 38.000 0.427 0.000 1.029 94 I HN 0.692 nan 8.210 nan 0.000 0.458 95 G N 0.187 109.036 108.800 0.083 0.000 2.526 95 G HA2 0.163 4.124 3.960 0.001 0.000 0.250 95 G HA3 0.163 4.124 3.960 0.001 0.000 0.250 95 G C -0.162 174.588 174.900 -0.249 0.000 1.289 95 G CA -0.607 44.203 45.100 -0.482 0.000 0.947 95 G HN 0.678 nan 8.290 nan 0.000 0.517 96 G N -1.783 106.835 108.800 -0.305 0.000 2.890 96 G HA2 0.700 4.660 3.960 0.001 0.000 0.189 96 G HA3 0.700 4.660 3.960 0.001 0.000 0.189 96 G C 1.699 176.219 174.900 -0.634 0.000 1.342 96 G CA 1.269 45.984 45.100 -0.642 0.000 1.026 96 G HN 2.298 nan 8.290 nan 0.000 0.579 97 G N 0.389 108.995 108.800 -0.323 0.000 3.575 97 G HA2 -0.417 3.544 3.960 0.001 0.000 0.292 97 G HA3 -0.417 3.544 3.960 0.001 0.000 0.292 97 G C 1.859 176.735 174.900 -0.039 0.000 1.114 97 G CA 1.780 46.852 45.100 -0.048 0.000 1.087 97 G HN 0.554 nan 8.290 nan 0.000 1.261 98 R N 0.048 120.524 120.500 -0.039 0.000 2.083 98 R HA -0.029 4.312 4.340 0.001 0.000 0.237 98 R C 2.946 179.232 176.300 -0.023 0.000 1.137 98 R CA 1.439 57.531 56.100 -0.014 0.000 0.951 98 R CB -1.355 28.946 30.300 0.002 0.000 0.851 98 R HN 0.424 nan 8.270 nan 0.000 0.434 99 V N 0.708 120.587 119.914 -0.059 0.000 2.546 99 V HA -0.268 3.853 4.120 0.001 0.000 0.254 99 V C 2.049 178.215 176.094 0.120 0.000 1.076 99 V CA 1.569 63.872 62.300 0.005 0.000 1.087 99 V CB -0.678 31.130 31.823 -0.026 0.000 0.674 99 V HN 0.182 nan 8.190 nan 0.000 0.470 100 Y N 1.343 121.661 120.300 0.029 0.000 2.184 100 Y HA -0.147 4.403 4.550 0.001 0.000 0.290 100 Y C 2.695 178.540 175.900 -0.092 0.000 1.129 100 Y CA 1.192 59.244 58.100 -0.079 0.000 1.144 100 Y CB -0.863 37.376 38.460 -0.368 0.000 0.995 100 Y HN 0.504 nan 8.280 nan 0.000 0.513 101 E N -0.329 119.910 120.200 0.065 0.000 2.274 101 E HA -0.211 4.140 4.350 0.001 0.000 0.194 101 E C 1.807 178.419 176.600 0.021 0.000 0.996 101 E CA 1.058 57.471 56.400 0.023 0.000 0.840 101 E CB -0.409 29.298 29.700 0.012 0.000 0.772 101 E HN 0.529 nan 8.360 nan 0.000 0.491 102 Q N -0.756 119.034 119.800 -0.016 0.000 2.245 102 Q HA -0.012 4.329 4.340 0.001 0.000 0.201 102 Q C 0.838 176.708 176.000 -0.218 0.000 0.955 102 Q CA 0.897 56.608 55.803 -0.153 0.000 0.870 102 Q CB 0.164 28.740 28.738 -0.270 0.000 0.945 102 Q HN 0.275 nan 8.270 nan 0.000 0.461 103 F N -1.460 118.534 119.950 0.073 0.000 2.717 103 F HA 0.045 4.573 4.527 0.001 0.000 0.297 103 F C 1.371 177.242 175.800 0.119 0.000 1.113 103 F CA -0.221 57.837 58.000 0.096 0.000 1.319 103 F CB 0.161 39.228 39.000 0.112 0.000 1.097 103 F HN 0.049 nan 8.300 nan 0.000 0.595 104 L N 1.734 123.122 121.223 0.275 0.000 2.042 104 L HA -0.064 4.277 4.340 0.001 0.000 0.210 104 L C -0.721 176.333 176.870 0.307 0.000 1.076 104 L CA 2.212 57.200 54.840 0.247 0.000 0.749 104 L CB -1.763 40.377 42.059 0.135 0.000 0.893 104 L HN -0.097 nan 8.230 nan 0.000 0.432 105 P HA -0.171 nan 4.420 nan 0.000 0.217 105 P C 1.328 178.750 177.300 0.204 0.000 1.148 105 P CA 2.499 65.722 63.100 0.205 0.000 0.828 105 P CB -0.081 31.699 31.700 0.135 0.000 0.783 106 K N -1.167 119.375 120.400 0.235 0.000 2.379 106 K HA 0.452 4.773 4.320 0.001 0.000 0.194 106 K C 1.155 177.890 176.600 0.226 0.000 1.031 106 K CA 0.721 57.137 56.287 0.216 0.000 1.037 106 K CB -0.918 31.736 32.500 0.258 0.000 0.824 106 K HN 0.268 nan 8.250 nan 0.000 0.516 107 A N 0.577 123.579 122.820 0.303 0.000 2.448 107 A HA 0.392 4.713 4.320 0.001 0.000 0.239 107 A C 0.729 178.544 177.584 0.384 0.000 1.080 107 A CA 0.502 52.755 52.037 0.360 0.000 0.779 107 A CB 0.304 19.559 19.000 0.426 0.000 1.026 107 A HN 0.505 nan 8.150 nan 0.000 0.499 108 Q N -0.742 119.286 119.800 0.380 0.000 2.043 108 Q HA 0.197 4.537 4.340 0.001 0.000 0.219 108 Q C -0.575 175.633 176.000 0.347 0.000 0.762 108 Q CA 0.211 56.133 55.803 0.199 0.000 0.943 108 Q CB 0.872 29.654 28.738 0.074 0.000 1.194 108 Q HN 0.691 nan 8.270 nan 0.000 0.447 109 K N 0.983 121.645 120.400 0.436 0.000 2.498 109 K HA 0.577 4.897 4.320 0.001 0.000 0.254 109 K C -1.644 174.983 176.600 0.044 0.000 0.933 109 K CA -0.452 55.973 56.287 0.230 0.000 0.806 109 K CB 2.232 34.744 32.500 0.020 0.000 1.301 109 K HN -0.083 nan 8.250 nan 0.000 0.432 110 L N 2.867 123.972 121.223 -0.196 0.000 2.386 110 L HA 0.481 4.822 4.340 0.001 0.000 0.271 110 L C -1.312 175.347 176.870 -0.351 0.000 0.993 110 L CA -0.930 53.730 54.840 -0.301 0.000 0.819 110 L CB 1.410 43.148 42.059 -0.535 0.000 1.294 110 L HN 0.600 nan 8.230 nan 0.000 0.414 111 Y N 3.778 124.093 120.300 0.026 0.000 2.805 111 Y HA 0.480 5.030 4.550 0.001 0.000 0.339 111 Y C -0.141 175.850 175.900 0.151 0.000 1.012 111 Y CA -0.336 57.903 58.100 0.233 0.000 1.262 111 Y CB 0.911 39.509 38.460 0.229 0.000 1.100 111 Y HN 0.334 nan 8.280 nan 0.000 0.559 112 L N 1.871 123.142 121.223 0.080 0.000 2.387 112 L HA 0.738 5.078 4.340 0.001 0.000 0.266 112 L C -0.087 176.646 176.870 -0.228 0.000 1.059 112 L CA -0.616 54.071 54.840 -0.255 0.000 0.801 112 L CB 1.836 43.518 42.059 -0.628 0.000 1.223 112 L HN 0.337 nan 8.230 nan 0.000 0.456 113 T N 0.058 114.360 114.554 -0.420 0.000 3.170 113 T HA 0.312 4.663 4.350 0.001 0.000 0.315 113 T C -0.873 173.542 174.700 -0.474 0.000 0.967 113 T CA -0.635 61.262 62.100 -0.339 0.000 1.024 113 T CB 0.373 69.129 68.868 -0.187 0.000 1.018 113 T HN 0.364 nan 8.240 nan 0.000 0.449 114 H N 3.498 122.465 119.070 -0.171 0.000 2.552 114 H HA 0.478 5.035 4.556 0.001 0.000 0.311 114 H C -0.090 175.127 175.328 -0.185 0.000 1.071 114 H CA -0.345 55.612 56.048 -0.151 0.000 1.307 114 H CB 1.163 30.869 29.762 -0.094 0.000 1.416 114 H HN 0.480 nan 8.280 nan 0.000 0.464 115 I N 2.030 122.499 120.570 -0.169 0.000 2.460 115 I HA 0.067 4.237 4.170 0.001 0.000 0.298 115 I C 0.289 176.327 176.117 -0.131 0.000 0.989 115 I CA -0.648 60.483 61.300 -0.282 0.000 1.173 115 I CB 1.476 38.998 38.000 -0.797 0.000 1.338 115 I HN 0.420 nan 8.210 nan 0.000 0.456 116 D N 4.349 124.724 120.400 -0.040 0.000 2.504 116 D HA 0.216 4.856 4.640 0.001 0.000 0.243 116 D C 0.215 176.624 176.300 0.181 0.000 1.203 116 D CA 0.170 54.219 54.000 0.082 0.000 0.847 116 D CB 0.213 41.088 40.800 0.126 0.000 0.973 116 D HN 0.526 nan 8.370 nan 0.000 0.490 117 A N 0.992 123.842 122.820 0.050 0.000 2.294 117 A HA 0.181 4.501 4.320 0.001 0.000 0.316 117 A C 0.422 178.111 177.584 0.174 0.000 1.359 117 A CA -0.583 51.528 52.037 0.123 0.000 0.956 117 A CB 0.427 19.460 19.000 0.055 0.000 1.155 117 A HN 0.029 nan 8.150 nan 0.000 0.544 118 E N 2.603 122.908 120.200 0.175 0.000 1.842 118 E HA 0.168 4.518 4.350 0.001 0.000 0.278 118 E C -0.540 176.134 176.600 0.122 0.000 1.171 118 E CA 0.165 56.641 56.400 0.128 0.000 1.127 118 E CB 0.174 29.938 29.700 0.106 0.000 1.100 118 E HN 0.427 nan 8.360 nan 0.000 0.456 119 V N 2.049 122.039 119.914 0.128 0.000 2.617 119 V HA 0.201 4.321 4.120 0.001 0.000 0.298 119 V C 0.458 176.595 176.094 0.073 0.000 1.048 119 V CA -0.614 61.740 62.300 0.090 0.000 0.964 119 V CB 1.941 33.811 31.823 0.079 0.000 1.004 119 V HN 0.416 nan 8.190 nan 0.000 0.466 120 E N 1.313 121.543 120.200 0.051 0.000 2.175 120 E HA 0.681 5.031 4.350 0.001 0.000 0.278 120 E C -0.026 176.601 176.600 0.046 0.000 0.969 120 E CA -0.140 56.294 56.400 0.057 0.000 0.796 120 E CB 1.849 31.575 29.700 0.044 0.000 1.104 120 E HN 0.945 nan 8.360 nan 0.000 0.395 121 G N 1.991 110.836 108.800 0.075 0.000 2.608 121 G HA2 0.105 4.065 3.960 0.001 0.000 0.291 121 G HA3 0.105 4.065 3.960 0.001 0.000 0.291 121 G C -0.492 174.475 174.900 0.112 0.000 1.425 121 G CA -0.471 44.670 45.100 0.068 0.000 0.787 121 G HN 0.507 nan 8.290 nan 0.000 0.484 122 D N -0.459 119.997 120.400 0.092 0.000 2.423 122 D HA 0.098 4.738 4.640 0.001 0.000 0.212 122 D C 0.667 177.059 176.300 0.154 0.000 1.060 122 D CA 0.865 54.920 54.000 0.092 0.000 0.872 122 D CB 0.648 41.467 40.800 0.033 0.000 1.012 122 D HN 0.295 nan 8.370 nan 0.000 0.503 123 T N 0.902 115.556 114.554 0.167 0.000 2.856 123 T HA 0.251 4.602 4.350 0.001 0.000 0.292 123 T C -0.023 174.882 174.700 0.342 0.000 0.980 123 T CA -0.055 62.164 62.100 0.198 0.000 1.091 123 T CB 1.596 70.528 68.868 0.105 0.000 0.936 123 T HN 0.037 nan 8.240 nan 0.000 0.503 124 H N 0.674 119.815 119.070 0.119 0.000 2.622 124 H HA 0.320 4.877 4.556 0.001 0.000 0.363 124 H C -0.883 174.572 175.328 0.210 0.000 1.151 124 H CA -0.815 55.333 56.048 0.166 0.000 1.184 124 H CB 1.756 31.596 29.762 0.130 0.000 1.643 124 H HN 0.518 nan 8.280 nan 0.000 0.531 125 F N 3.882 123.919 119.950 0.144 0.000 2.456 125 F HA 0.198 4.726 4.527 0.001 0.000 0.358 125 F C -2.025 173.868 175.800 0.155 0.000 1.095 125 F CA -1.941 56.130 58.000 0.118 0.000 1.216 125 F CB 0.659 39.639 39.000 -0.033 0.000 1.125 125 F HN 0.321 nan 8.300 nan 0.000 0.549 126 P HA -0.146 nan 4.420 nan 0.000 0.259 126 P C -1.095 176.373 177.300 0.280 0.000 1.163 126 P CA 0.438 63.541 63.100 0.005 0.000 0.760 126 P CB 0.270 31.861 31.700 -0.181 0.000 0.762 127 D N 3.175 123.719 120.400 0.241 0.000 2.389 127 D HA 0.006 4.646 4.640 0.001 0.000 0.263 127 D C -0.573 175.879 176.300 0.254 0.000 1.255 127 D CA 0.080 54.216 54.000 0.227 0.000 0.914 127 D CB -0.258 40.619 40.800 0.129 0.000 1.116 127 D HN 0.219 nan 8.370 nan 0.000 0.502 128 Y N 0.506 120.877 120.300 0.118 0.000 2.320 128 Y HA 0.579 5.130 4.550 0.001 0.000 0.334 128 Y C 0.221 176.210 175.900 0.148 0.000 1.055 128 Y CA -1.375 56.783 58.100 0.097 0.000 1.143 128 Y CB -0.174 38.224 38.460 -0.104 0.000 1.193 128 Y HN 0.269 nan 8.280 nan 0.000 0.477 129 E N 4.074 124.456 120.200 0.304 0.000 2.257 129 E HA 0.265 4.615 4.350 0.001 0.000 0.278 129 E C -2.677 174.096 176.600 0.289 0.000 1.049 129 E CA -2.248 54.275 56.400 0.205 0.000 0.876 129 E CB 0.333 30.154 29.700 0.201 0.000 1.035 129 E HN 0.688 nan 8.360 nan 0.000 0.419 130 P HA 0.159 nan 4.420 nan 0.000 0.249 130 P C 0.217 177.613 177.300 0.159 0.000 1.241 130 P CA 1.094 64.305 63.100 0.186 0.000 0.781 130 P CB 0.495 32.230 31.700 0.059 0.000 1.088 131 D N -0.329 120.153 120.400 0.136 0.000 2.772 131 D HA 0.181 4.822 4.640 0.001 0.000 0.272 131 D C 0.509 176.858 176.300 0.082 0.000 1.314 131 D CA -0.132 53.920 54.000 0.086 0.000 0.835 131 D CB -0.463 40.371 40.800 0.057 0.000 1.080 131 D HN -0.099 nan 8.370 nan 0.000 0.482 132 D N -1.883 118.589 120.400 0.120 0.000 2.424 132 D HA 0.112 4.753 4.640 0.001 0.000 0.428 132 D C -1.184 174.989 176.300 -0.213 0.000 1.148 132 D CA 0.242 54.247 54.000 0.008 0.000 0.986 132 D CB 0.319 41.201 40.800 0.137 0.000 1.461 132 D HN 0.464 nan 8.370 nan 0.000 0.447 133 W N 2.299 123.667 121.300 0.113 0.000 3.036 133 W HA 0.320 4.980 4.660 0.000 0.000 0.337 133 W C -0.901 175.679 176.519 0.102 0.000 1.055 133 W CA -0.845 56.571 57.345 0.117 0.000 1.248 133 W CB 0.996 30.565 29.460 0.181 0.000 1.335 133 W HN -0.160 nan 8.180 nan 0.000 0.446 134 E N 0.966 121.309 120.200 0.238 0.000 2.227 134 E HA 0.536 4.886 4.350 0.001 0.000 0.282 134 E C -0.087 176.627 176.600 0.191 0.000 1.015 134 E CA -0.851 55.651 56.400 0.170 0.000 0.823 134 E CB 1.911 31.665 29.700 0.089 0.000 1.081 134 E HN 0.087 nan 8.360 nan 0.000 0.396 135 S N 2.742 118.536 115.700 0.157 0.000 2.505 135 S HA 0.160 4.630 4.470 0.001 0.000 0.276 135 S C 0.348 175.014 174.600 0.110 0.000 1.274 135 S CA -0.629 57.652 58.200 0.135 0.000 1.053 135 S CB 0.766 64.026 63.200 0.101 0.000 0.919 135 S HN 0.513 nan 8.310 nan 0.000 0.490 136 V N 5.231 125.224 119.914 0.131 0.000 2.988 136 V HA 0.354 4.475 4.120 0.001 0.000 0.223 136 V C 0.499 176.705 176.094 0.187 0.000 1.144 136 V CA -0.024 62.362 62.300 0.144 0.000 1.242 136 V CB -0.631 31.284 31.823 0.153 0.000 1.073 136 V HN 0.850 nan 8.190 nan 0.000 0.508 137 F N 1.278 121.288 119.950 0.099 0.000 2.375 137 F HA 0.639 5.166 4.527 0.001 0.000 0.333 137 F C 0.113 175.987 175.800 0.124 0.000 1.104 137 F CA -0.069 58.006 58.000 0.125 0.000 1.149 137 F CB 1.382 40.491 39.000 0.182 0.000 1.190 137 F HN 0.077 nan 8.300 nan 0.000 0.533 138 S N 4.695 119.815 115.700 -0.966 0.000 2.599 138 S HA 0.235 4.705 4.470 0.001 0.000 0.269 138 S C -1.637 172.499 174.600 -0.774 0.000 1.135 138 S CA -0.648 57.122 58.200 -0.717 0.000 1.027 138 S CB 0.344 63.383 63.200 -0.268 0.000 1.129 138 S HN 0.868 nan 8.310 nan 0.000 0.458 139 E N 4.974 124.742 120.200 -0.721 0.000 2.283 139 E HA 0.376 4.727 4.350 0.001 0.000 0.258 139 E C -1.334 175.130 176.600 -0.227 0.000 0.893 139 E CA -0.646 55.556 56.400 -0.330 0.000 0.798 139 E CB 0.867 30.557 29.700 -0.016 0.000 1.242 139 E HN 0.510 nan 8.360 nan 0.000 0.414 140 F N 4.420 124.136 119.950 -0.390 0.000 2.380 140 F HA 0.365 4.893 4.527 0.001 0.000 0.325 140 F C -0.395 174.969 175.800 -0.727 0.000 1.136 140 F CA 0.272 58.008 58.000 -0.440 0.000 1.171 140 F CB 0.666 39.470 39.000 -0.327 0.000 1.230 140 F HN 0.495 nan 8.300 nan 0.000 0.554 141 H N 2.161 120.129 119.070 -1.837 0.000 3.012 141 H HA 0.227 4.783 4.556 0.001 0.000 0.367 141 H C -1.403 172.924 175.328 -1.668 0.000 1.211 141 H CA -0.846 54.301 56.048 -1.501 0.000 1.139 141 H CB 1.859 30.711 29.762 -1.516 0.000 1.838 141 H HN 0.526 nan 8.280 nan 0.000 0.550 142 D N 0.322 120.336 120.400 -0.643 0.000 2.229 142 D HA 0.449 5.090 4.640 0.001 0.000 0.249 142 D C -0.143 176.034 176.300 -0.204 0.000 1.027 142 D CA -0.427 53.390 54.000 -0.305 0.000 0.923 142 D CB 1.424 42.182 40.800 -0.069 0.000 1.174 142 D HN 0.599 nan 8.370 nan 0.000 0.443 143 A N 1.787 124.548 122.820 -0.098 0.000 2.440 143 A HA 0.451 4.771 4.320 0.001 0.000 0.251 143 A C -0.419 177.167 177.584 0.004 0.000 1.089 143 A CA -0.256 51.774 52.037 -0.011 0.000 0.779 143 A CB 0.161 19.147 19.000 -0.023 0.000 1.022 143 A HN 0.658 nan 8.150 nan 0.000 0.492 144 D N 0.054 120.473 120.400 0.033 0.000 2.585 144 D HA 0.541 5.181 4.640 0.001 0.000 0.254 144 D C 0.524 176.839 176.300 0.026 0.000 1.067 144 D CA -0.063 53.953 54.000 0.027 0.000 1.090 144 D CB 0.971 41.792 40.800 0.035 0.000 1.408 144 D HN 0.388 nan 8.370 nan 0.000 0.554 145 A N -0.972 121.861 122.820 0.023 0.000 2.259 145 A HA -0.073 4.247 4.320 0.001 0.000 0.212 145 A C 1.285 178.886 177.584 0.027 0.000 1.178 145 A CA 1.251 53.300 52.037 0.021 0.000 0.734 145 A CB -0.609 18.401 19.000 0.018 0.000 0.774 145 A HN 0.447 nan 8.150 nan 0.000 0.481 146 Q N -1.027 118.793 119.800 0.034 0.000 2.404 146 Q HA 0.209 4.550 4.340 0.001 0.000 0.262 146 Q C -0.145 175.880 176.000 0.043 0.000 0.846 146 Q CA 0.262 56.086 55.803 0.036 0.000 0.978 146 Q CB 0.583 29.341 28.738 0.033 0.000 1.156 146 Q HN 0.508 nan 8.270 nan 0.000 0.548 147 N N 0.501 119.232 118.700 0.053 0.000 2.476 147 N HA 0.102 4.842 4.740 0.001 0.000 0.257 147 N C 0.041 175.603 175.510 0.087 0.000 0.970 147 N CA 0.139 53.229 53.050 0.066 0.000 0.938 147 N CB 1.765 40.311 38.487 0.098 0.000 1.144 147 N HN 0.143 nan 8.380 nan 0.000 0.500 148 S N 1.262 117.033 115.700 0.119 0.000 2.442 148 S HA -0.093 4.377 4.470 0.001 0.000 0.236 148 S C 0.362 174.934 174.600 -0.047 0.000 1.007 148 S CA 0.996 59.254 58.200 0.096 0.000 0.965 148 S CB -0.115 63.213 63.200 0.214 0.000 0.773 148 S HN 0.588 nan 8.310 nan 0.000 0.504 149 H N -0.338 118.753 119.070 0.035 0.000 2.949 149 H HA 0.655 5.212 4.556 0.001 0.000 0.356 149 H C -0.633 174.708 175.328 0.022 0.000 1.212 149 H CA -0.662 55.394 56.048 0.013 0.000 1.136 149 H CB 1.529 31.262 29.762 -0.048 0.000 1.869 149 H HN 0.026 nan 8.280 nan 0.000 0.556 150 S N 0.835 116.573 115.700 0.064 0.000 2.584 150 S HA 0.431 4.901 4.470 0.001 0.000 0.273 150 S C -1.192 173.290 174.600 -0.198 0.000 1.311 150 S CA -0.431 57.656 58.200 -0.188 0.000 1.034 150 S CB 0.046 63.236 63.200 -0.017 0.000 0.939 150 S HN 0.522 nan 8.310 nan 0.000 0.513 151 Y N -1.646 118.353 120.300 -0.503 0.000 2.624 151 Y HA 0.693 5.243 4.550 0.001 0.000 0.334 151 Y C -0.966 174.573 175.900 -0.601 0.000 1.155 151 Y CA -1.426 56.379 58.100 -0.491 0.000 1.046 151 Y CB 0.454 38.570 38.460 -0.574 0.000 1.316 151 Y HN 0.624 nan 8.280 nan 0.000 0.457 152 C N 2.991 122.114 119.300 -0.296 0.000 2.482 152 C HA 0.773 5.234 4.460 0.001 0.000 0.317 152 C C -1.301 173.540 174.990 -0.248 0.000 1.197 152 C CA -0.770 58.099 59.018 -0.249 0.000 1.432 152 C CB -0.234 27.526 27.740 0.034 0.000 2.062 152 C HN 0.647 nan 8.230 nan 0.000 0.471 153 F N 3.767 123.640 119.950 -0.128 0.000 2.404 153 F HA 0.614 5.142 4.527 0.001 0.000 0.345 153 F C 0.485 176.174 175.800 -0.184 0.000 1.110 153 F CA -0.063 57.735 58.000 -0.335 0.000 1.130 153 F CB 0.850 39.597 39.000 -0.421 0.000 1.129 153 F HN 0.586 nan 8.300 nan 0.000 0.500 154 E N 3.214 123.506 120.200 0.153 0.000 2.366 154 E HA 0.615 4.965 4.350 0.001 0.000 0.278 154 E C -1.699 175.085 176.600 0.305 0.000 0.923 154 E CA -0.601 55.917 56.400 0.196 0.000 0.761 154 E CB 2.274 32.094 29.700 0.200 0.000 1.231 154 E HN 0.548 nan 8.360 nan 0.000 0.443 155 I N 3.966 124.720 120.570 0.307 0.000 2.466 155 I HA 0.315 4.486 4.170 0.001 0.000 0.289 155 I C -1.027 175.159 176.117 0.115 0.000 1.026 155 I CA -0.916 60.489 61.300 0.176 0.000 1.078 155 I CB 1.436 39.587 38.000 0.253 0.000 1.249 155 I HN 0.307 nan 8.210 nan 0.000 0.429 156 L N 5.812 127.069 121.223 0.055 0.000 2.319 156 L HA 0.471 4.811 4.340 0.001 0.000 0.281 156 L C 0.010 177.090 176.870 0.350 0.000 1.005 156 L CA -0.639 54.323 54.840 0.203 0.000 0.828 156 L CB 1.476 43.646 42.059 0.185 0.000 1.227 156 L HN 0.527 nan 8.230 nan 0.000 0.415 157 E N 2.508 122.867 120.200 0.265 0.000 2.349 157 E HA 0.257 4.608 4.350 0.001 0.000 0.265 157 E C -0.037 176.614 176.600 0.085 0.000 1.064 157 E CA -0.457 56.045 56.400 0.170 0.000 0.886 157 E CB 1.791 31.529 29.700 0.062 0.000 1.036 157 E HN 0.344 nan 8.360 nan 0.000 0.413 158 R N 0.671 120.965 120.500 -0.343 0.000 2.390 158 R HA 0.497 4.837 4.340 0.001 0.000 0.291 158 R C 0.099 176.103 176.300 -0.492 0.000 1.070 158 R CA -0.034 55.414 56.100 -1.086 0.000 1.014 158 R CB 0.482 29.942 30.300 -1.400 0.000 1.007 158 R HN 0.559 nan 8.270 nan 0.000 0.466 159 R N 0.000 120.240 120.500 -0.434 0.000 2.786 159 R HA 0.000 4.340 4.340 0.001 0.000 0.208 159 R CA 0.000 55.972 56.100 -0.213 0.000 0.921 159 R CB 0.000 30.240 30.300 -0.100 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535