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 1dhj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPASLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVSSEF 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 0.000 176.352 176.300 0.087 0.000 1.140 1 M CA 0.000 55.341 55.300 0.069 0.000 0.988 1 M CB 0.000 32.638 32.600 0.064 0.000 1.302 2 I N 3.065 123.708 120.570 0.121 0.000 2.359 2 I HA 0.492 4.663 4.170 0.001 0.000 0.294 2 I C -0.368 175.853 176.117 0.174 0.000 0.987 2 I CA -0.348 61.037 61.300 0.143 0.000 1.225 2 I CB 2.148 40.273 38.000 0.208 0.000 1.366 2 I HN 0.617 nan 8.210 nan 0.000 0.466 3 S N 6.394 122.184 115.700 0.150 0.000 2.526 3 S HA 0.660 5.131 4.470 0.001 0.000 0.293 3 S C -0.794 173.911 174.600 0.174 0.000 1.092 3 S CA -0.598 57.728 58.200 0.211 0.000 0.980 3 S CB 1.907 65.302 63.200 0.325 0.000 1.048 3 S HN 0.200 nan 8.310 nan 0.000 0.483 4 L N 2.505 123.855 121.223 0.212 0.000 2.325 4 L HA 0.631 4.972 4.340 0.001 0.000 0.278 4 L C -0.396 176.588 176.870 0.190 0.000 1.023 4 L CA -0.370 54.600 54.840 0.217 0.000 0.811 4 L CB 1.214 43.406 42.059 0.220 0.000 1.249 4 L HN 0.683 nan 8.230 nan 0.000 0.431 5 I N 2.273 122.961 120.570 0.197 0.000 2.466 5 I HA 0.819 4.989 4.170 0.001 0.000 0.289 5 I C -0.968 175.283 176.117 0.223 0.000 1.026 5 I CA -0.134 61.252 61.300 0.143 0.000 1.078 5 I CB 1.348 39.329 38.000 -0.032 0.000 1.249 5 I HN 0.720 nan 8.210 nan 0.000 0.429 6 A N 5.417 128.268 122.820 0.053 0.000 2.594 6 A HA 0.920 5.240 4.320 0.001 0.000 0.291 6 A C -1.601 175.966 177.584 -0.028 0.000 1.105 6 A CA -0.514 51.537 52.037 0.024 0.000 0.694 6 A CB 1.696 20.490 19.000 -0.344 0.000 1.291 6 A HN 0.903 nan 8.150 nan 0.000 0.410 7 A N 1.228 124.079 122.820 0.052 0.000 2.291 7 A HA 0.698 5.019 4.320 0.001 0.000 0.311 7 A C -0.833 176.771 177.584 0.032 0.000 1.224 7 A CA -0.330 51.705 52.037 -0.002 0.000 0.821 7 A CB 0.099 19.129 19.000 0.049 0.000 1.172 7 A HN 0.850 nan 8.150 nan 0.000 0.494 8 L N 2.309 123.492 121.223 -0.066 0.000 2.341 8 L HA 0.773 5.113 4.340 0.001 0.000 0.278 8 L C 0.586 177.507 176.870 0.086 0.000 1.005 8 L CA -0.672 54.198 54.840 0.049 0.000 0.818 8 L CB 1.725 43.808 42.059 0.040 0.000 1.259 8 L HN 0.745 nan 8.230 nan 0.000 0.418 9 A N 2.300 125.241 122.820 0.202 0.000 2.336 9 A HA 0.672 4.993 4.320 0.001 0.000 0.291 9 A C 0.156 177.834 177.584 0.155 0.000 1.266 9 A CA -0.425 51.730 52.037 0.197 0.000 0.891 9 A CB 0.879 20.070 19.000 0.319 0.000 1.366 9 A HN 0.646 nan 8.150 nan 0.000 0.507 10 V N -1.344 118.649 119.914 0.133 0.000 2.901 10 V HA 0.265 4.386 4.120 0.001 0.000 0.307 10 V C -0.073 176.105 176.094 0.140 0.000 1.084 10 V CA 0.837 63.207 62.300 0.117 0.000 1.184 10 V CB -0.130 31.749 31.823 0.093 0.000 0.941 10 V HN 0.957 nan 8.190 nan 0.000 0.493 11 D N 2.325 122.808 120.400 0.138 0.000 3.059 11 D HA -0.243 4.397 4.640 0.001 0.000 0.220 11 D C 0.854 177.334 176.300 0.300 0.000 1.169 11 D CA 1.223 55.334 54.000 0.185 0.000 0.902 11 D CB -1.181 39.730 40.800 0.185 0.000 1.116 11 D HN 1.077 nan 8.370 nan 0.000 0.417 12 R N -3.176 117.482 120.500 0.264 0.000 3.951 12 R HA -0.209 4.132 4.340 0.001 0.000 0.352 12 R C 0.071 176.530 176.300 0.266 0.000 1.178 12 R CA 0.847 57.141 56.100 0.322 0.000 0.949 12 R CB -2.341 28.206 30.300 0.411 0.000 1.452 12 R HN 0.267 nan 8.270 nan 0.000 0.540 13 V N 2.898 122.887 119.914 0.126 0.000 2.655 13 V HA 0.182 4.302 4.120 0.001 0.000 0.300 13 V C 1.057 177.177 176.094 0.044 0.000 1.044 13 V CA 0.768 63.001 62.300 -0.111 0.000 1.095 13 V CB 0.626 32.402 31.823 -0.078 0.000 0.952 13 V HN 0.277 nan 8.190 nan 0.000 0.485 14 I N 1.586 122.170 120.570 0.022 0.000 3.145 14 I HA 0.917 5.088 4.170 0.001 0.000 0.313 14 I C 0.504 176.642 176.117 0.036 0.000 1.122 14 I CA -1.036 60.343 61.300 0.131 0.000 0.987 14 I CB 1.983 40.152 38.000 0.281 0.000 1.236 14 I HN 0.600 nan 8.210 nan 0.000 0.453 15 G N 1.258 110.081 108.800 0.039 0.000 2.569 15 G HA2 0.372 4.333 3.960 0.001 0.000 0.249 15 G HA3 0.372 4.333 3.960 0.001 0.000 0.249 15 G C -0.186 174.692 174.900 -0.037 0.000 1.216 15 G CA -0.461 44.609 45.100 -0.050 0.000 0.845 15 G HN 0.916 nan 8.290 nan 0.000 0.568 16 M N 0.067 119.610 119.600 -0.095 0.000 3.160 16 M HA 0.364 4.844 4.480 0.001 0.000 0.222 16 M C 1.812 177.966 176.300 -0.244 0.000 1.703 16 M CA 0.597 55.809 55.300 -0.146 0.000 1.354 16 M CB 0.486 33.000 32.600 -0.143 0.000 1.115 16 M HN 0.643 nan 8.290 nan 0.000 0.594 17 E N -0.155 119.914 120.200 -0.218 0.000 2.520 17 E HA 0.198 4.549 4.350 0.001 0.000 0.201 17 E C -0.205 176.351 176.600 -0.074 0.000 0.894 17 E CA -0.181 56.111 56.400 -0.181 0.000 1.161 17 E CB 0.612 30.203 29.700 -0.182 0.000 1.137 17 E HN 0.488 nan 8.360 nan 0.000 0.510 18 N N 0.711 119.355 118.700 -0.094 0.000 2.503 18 N HA 0.316 5.056 4.740 0.001 0.000 0.267 18 N C -0.635 174.797 175.510 -0.129 0.000 1.214 18 N CA -0.163 52.832 53.050 -0.092 0.000 0.959 18 N CB 1.193 39.623 38.487 -0.094 0.000 1.142 18 N HN 0.211 nan 8.380 nan 0.000 0.455 19 A N 2.118 124.859 122.820 -0.132 0.000 2.520 19 A HA 0.079 4.400 4.320 0.001 0.000 0.235 19 A C 0.337 177.752 177.584 -0.283 0.000 1.065 19 A CA 0.091 52.020 52.037 -0.181 0.000 0.764 19 A CB 0.169 19.081 19.000 -0.145 0.000 1.002 19 A HN 0.550 nan 8.150 nan 0.000 0.502 20 M N 2.590 121.910 119.600 -0.466 0.000 2.242 20 M HA 0.232 4.713 4.480 0.001 0.000 0.344 20 M C -1.936 173.868 176.300 -0.827 0.000 1.140 20 M CA -2.142 52.657 55.300 -0.836 0.000 1.160 20 M CB 0.279 31.941 32.600 -1.563 0.000 1.491 20 M HN 0.411 nan 8.290 nan 0.000 0.459 21 P HA 0.212 nan 4.420 nan 0.000 0.225 21 P C -1.604 175.667 177.300 -0.047 0.000 1.813 21 P CA 0.086 63.015 63.100 -0.284 0.000 1.013 21 P CB -0.787 30.826 31.700 -0.144 0.000 1.961 22 W N -0.253 121.061 121.300 0.023 0.000 3.059 22 W HA 0.530 5.191 4.660 0.001 0.000 0.329 22 W C -1.907 174.633 176.519 0.035 0.000 1.246 22 W CA -1.257 56.139 57.345 0.084 0.000 1.190 22 W CB 0.012 29.423 29.460 -0.082 0.000 1.423 22 W HN -0.125 nan 8.180 nan 0.000 0.571 23 N N 1.494 120.428 118.700 0.390 0.000 2.577 23 N HA 0.470 5.210 4.740 0.001 0.000 0.275 23 N C -1.885 173.675 175.510 0.084 0.000 1.091 23 N CA -0.435 52.734 53.050 0.197 0.000 0.843 23 N CB 0.803 39.360 38.487 0.118 0.000 1.295 23 N HN 0.662 nan 8.380 nan 0.000 0.530 24 L N 5.219 126.443 121.223 0.001 0.000 2.529 24 L HA 0.416 4.756 4.340 0.001 0.000 0.246 24 L C -1.493 175.270 176.870 -0.178 0.000 1.394 24 L CA -1.386 53.330 54.840 -0.207 0.000 0.906 24 L CB 1.767 43.562 42.059 -0.441 0.000 1.170 24 L HN 0.294 nan 8.230 nan 0.000 0.501 25 P HA -0.172 nan 4.420 nan 0.000 0.218 25 P C 1.483 178.733 177.300 -0.084 0.000 1.149 25 P CA 1.215 64.274 63.100 -0.069 0.000 0.817 25 P CB 0.453 32.131 31.700 -0.036 0.000 0.785 26 A N -0.264 122.462 122.820 -0.157 0.000 1.969 26 A HA -0.130 4.190 4.320 0.001 0.000 0.218 26 A C 2.575 180.135 177.584 -0.040 0.000 1.169 26 A CA 2.005 53.982 52.037 -0.100 0.000 0.635 26 A CB -1.444 17.468 19.000 -0.148 0.000 0.810 26 A HN 0.271 nan 8.150 nan 0.000 0.445 27 S N -0.785 114.792 115.700 -0.206 0.000 2.395 27 S HA 0.042 4.513 4.470 0.001 0.000 0.225 27 S C 1.859 176.534 174.600 0.125 0.000 1.027 27 S CA 0.800 59.014 58.200 0.022 0.000 0.965 27 S CB -0.405 62.669 63.200 -0.212 0.000 0.812 27 S HN 0.501 nan 8.310 nan 0.000 0.482 28 L N 1.077 122.320 121.223 0.032 0.000 2.131 28 L HA -0.045 4.295 4.340 0.001 0.000 0.210 28 L C 2.825 179.794 176.870 0.165 0.000 1.092 28 L CA 1.117 56.007 54.840 0.083 0.000 0.759 28 L CB -0.568 41.498 42.059 0.013 0.000 0.903 28 L HN 0.421 nan 8.230 nan 0.000 0.435 29 A N -0.886 121.997 122.820 0.105 0.000 1.930 29 A HA -0.261 4.059 4.320 0.001 0.000 0.217 29 A C 1.970 179.604 177.584 0.084 0.000 1.175 29 A CA 1.221 53.307 52.037 0.080 0.000 0.627 29 A CB -0.877 18.156 19.000 0.053 0.000 0.815 29 A HN 0.610 nan 8.150 nan 0.000 0.443 30 W N -0.290 120.928 121.300 -0.137 0.000 2.381 30 W HA -0.158 4.503 4.660 0.001 0.000 0.301 30 W C 1.809 178.209 176.519 -0.198 0.000 1.205 30 W CA 1.719 58.882 57.345 -0.305 0.000 1.285 30 W CB -0.427 28.568 29.460 -0.775 0.000 1.133 30 W HN 0.378 nan 8.180 nan 0.000 0.521 31 F N 1.839 121.764 119.950 -0.043 0.000 2.102 31 F HA -0.181 4.346 4.527 0.001 0.000 0.298 31 F C 2.489 178.149 175.800 -0.233 0.000 1.105 31 F CA 2.703 60.603 58.000 -0.167 0.000 1.239 31 F CB -0.837 38.145 39.000 -0.029 0.000 0.991 31 F HN -0.164 nan 8.300 nan 0.000 0.474 32 K N 0.554 120.944 120.400 -0.017 0.000 2.002 32 K HA -0.257 4.063 4.320 0.001 0.000 0.209 32 K C 2.542 178.967 176.600 -0.292 0.000 1.048 32 K CA 1.647 57.839 56.287 -0.158 0.000 0.930 32 K CB -0.436 32.075 32.500 0.018 0.000 0.714 32 K HN 0.291 nan 8.250 nan 0.000 0.438 33 R N 0.455 120.803 120.500 -0.254 0.000 2.103 33 R HA -0.133 4.207 4.340 0.001 0.000 0.242 33 R C 1.419 177.484 176.300 -0.392 0.000 1.142 33 R CA 1.871 57.812 56.100 -0.266 0.000 0.960 33 R CB -0.201 29.967 30.300 -0.220 0.000 0.858 33 R HN 0.307 nan 8.270 nan 0.000 0.439 34 N N -0.456 117.883 118.700 -0.601 0.000 2.463 34 N HA -0.053 4.688 4.740 0.001 0.000 0.181 34 N C 0.891 175.984 175.510 -0.696 0.000 1.078 34 N CA 1.471 54.084 53.050 -0.728 0.000 0.902 34 N CB 0.643 38.440 38.487 -1.151 0.000 0.970 34 N HN 0.464 nan 8.380 nan 0.000 0.451 35 T N -2.647 111.508 114.554 -0.666 0.000 2.975 35 T HA 0.195 4.546 4.350 0.001 0.000 0.257 35 T C 0.652 175.121 174.700 -0.386 0.000 1.003 35 T CA -0.404 61.340 62.100 -0.592 0.000 0.932 35 T CB 0.193 68.572 68.868 -0.815 0.000 1.087 35 T HN -0.156 nan 8.240 nan 0.000 0.512 36 L N 3.257 124.285 121.223 -0.325 0.000 2.514 36 L HA 0.190 4.531 4.340 0.001 0.000 0.280 36 L C 0.205 176.976 176.870 -0.165 0.000 1.223 36 L CA 1.178 55.895 54.840 -0.205 0.000 0.864 36 L CB -0.462 41.497 42.059 -0.167 0.000 1.118 36 L HN 0.321 nan 8.230 nan 0.000 0.494 37 D N 1.474 121.799 120.400 -0.124 0.000 3.076 37 D HA -0.201 4.440 4.640 0.001 0.000 0.218 37 D C -0.180 176.057 176.300 -0.105 0.000 1.156 37 D CA 1.026 54.966 54.000 -0.099 0.000 0.921 37 D CB -0.778 39.971 40.800 -0.085 0.000 1.113 37 D HN 0.623 nan 8.370 nan 0.000 0.418 38 K N -0.442 119.881 120.400 -0.129 0.000 2.433 38 K HA 0.602 4.923 4.320 0.001 0.000 0.252 38 K C -2.774 173.754 176.600 -0.121 0.000 1.015 38 K CA -1.696 54.517 56.287 -0.124 0.000 0.860 38 K CB 2.556 34.960 32.500 -0.160 0.000 1.359 38 K HN -0.220 nan 8.250 nan 0.000 0.452 39 P HA 0.153 nan 4.420 nan 0.000 0.282 39 P C -1.109 176.116 177.300 -0.125 0.000 1.249 39 P CA -0.666 62.373 63.100 -0.102 0.000 0.806 39 P CB 0.970 32.621 31.700 -0.082 0.000 0.984 40 V N 0.536 120.377 119.914 -0.123 0.000 2.588 40 V HA 0.621 4.742 4.120 0.001 0.000 0.304 40 V C -0.517 175.498 176.094 -0.133 0.000 1.042 40 V CA -0.786 61.439 62.300 -0.125 0.000 0.877 40 V CB 1.473 33.243 31.823 -0.088 0.000 0.996 40 V HN 0.297 nan 8.190 nan 0.000 0.425 41 I N 6.595 127.064 120.570 -0.168 0.000 2.404 41 I HA 0.726 4.897 4.170 0.001 0.000 0.293 41 I C 0.078 176.094 176.117 -0.168 0.000 0.992 41 I CA -0.492 60.690 61.300 -0.196 0.000 1.149 41 I CB 1.825 39.636 38.000 -0.316 0.000 1.315 41 I HN 0.914 nan 8.210 nan 0.000 0.446 42 M N 4.016 123.539 119.600 -0.129 0.000 2.622 42 M HA 0.788 5.268 4.480 0.001 0.000 0.276 42 M C -0.595 175.668 176.300 -0.063 0.000 1.265 42 M CA -0.704 54.545 55.300 -0.086 0.000 0.850 42 M CB 1.919 34.511 32.600 -0.013 0.000 1.720 42 M HN 0.465 nan 8.290 nan 0.000 0.465 43 G N 0.424 109.211 108.800 -0.022 0.000 2.535 43 G HA2 0.449 4.410 3.960 0.001 0.000 0.303 43 G HA3 0.449 4.410 3.960 0.001 0.000 0.303 43 G C 0.134 175.075 174.900 0.067 0.000 1.237 43 G CA -0.540 44.574 45.100 0.024 0.000 0.986 43 G HN 0.976 nan 8.290 nan 0.000 0.494 44 R N -1.124 119.414 120.500 0.063 0.000 2.091 44 R HA -0.104 4.236 4.340 0.001 0.000 0.238 44 R C 2.198 178.547 176.300 0.082 0.000 1.136 44 R CA 2.191 58.344 56.100 0.089 0.000 0.959 44 R CB -0.836 29.471 30.300 0.012 0.000 0.856 44 R HN 0.785 nan 8.270 nan 0.000 0.437 45 H N -1.305 117.842 119.070 0.128 0.000 2.321 45 H HA -0.049 4.507 4.556 0.001 0.000 0.300 45 H C 1.872 177.237 175.328 0.061 0.000 1.087 45 H CA 2.166 58.261 56.048 0.079 0.000 1.319 45 H CB -0.088 29.698 29.762 0.040 0.000 1.379 45 H HN 0.226 nan 8.280 nan 0.000 0.501 46 T N 0.709 115.373 114.554 0.182 0.000 2.720 46 T HA -0.237 4.113 4.350 0.001 0.000 0.268 46 T C 1.783 176.555 174.700 0.120 0.000 1.037 46 T CA 1.347 63.510 62.100 0.105 0.000 1.144 46 T CB -0.432 68.477 68.868 0.068 0.000 0.864 46 T HN 0.580 nan 8.240 nan 0.000 0.444 47 W N 2.217 123.500 121.300 -0.029 0.000 2.358 47 W HA -0.130 4.531 4.660 0.001 0.000 0.303 47 W C 1.680 178.194 176.519 -0.009 0.000 1.208 47 W CA 1.012 58.329 57.345 -0.046 0.000 1.274 47 W CB -0.061 29.351 29.460 -0.081 0.000 1.138 47 W HN 0.260 nan 8.180 nan 0.000 0.515 48 E N 0.473 120.601 120.200 -0.120 0.000 2.106 48 E HA -0.144 4.206 4.350 0.001 0.000 0.192 48 E C 2.238 178.712 176.600 -0.211 0.000 0.984 48 E CA 1.424 57.678 56.400 -0.245 0.000 0.806 48 E CB -0.649 29.034 29.700 -0.030 0.000 0.750 48 E HN 0.200 nan 8.360 nan 0.000 0.458 49 S N 0.978 116.611 115.700 -0.111 0.000 2.383 49 S HA -0.059 4.411 4.470 0.001 0.000 0.227 49 S C 2.130 176.639 174.600 -0.152 0.000 1.026 49 S CA 0.640 58.779 58.200 -0.102 0.000 0.981 49 S CB -0.127 63.038 63.200 -0.058 0.000 0.818 49 S HN 0.193 nan 8.310 nan 0.000 0.472 50 I N 0.454 120.914 120.570 -0.183 0.000 2.202 50 I HA -0.049 4.121 4.170 0.001 0.000 0.242 50 I C 2.155 178.114 176.117 -0.263 0.000 1.091 50 I CA 1.101 62.289 61.300 -0.187 0.000 1.368 50 I CB -0.487 37.437 38.000 -0.127 0.000 1.058 50 I HN 0.508 nan 8.210 nan 0.000 0.410 51 G N 1.433 109.966 108.800 -0.446 0.000 2.176 51 G HA2 -0.250 3.710 3.960 0.001 0.000 0.232 51 G HA3 -0.250 3.710 3.960 0.001 0.000 0.232 51 G C 0.357 174.985 174.900 -0.454 0.000 0.986 51 G CA 0.230 45.075 45.100 -0.424 0.000 0.643 51 G HN 0.591 nan 8.290 nan 0.000 0.522 52 R N -1.976 118.219 120.500 -0.508 0.000 2.829 52 R HA 0.519 4.860 4.340 0.001 0.000 0.283 52 R C -3.501 172.776 176.300 -0.039 0.000 1.013 52 R CA -1.495 54.451 56.100 -0.257 0.000 0.848 52 R CB -0.178 30.063 30.300 -0.099 0.000 1.291 52 R HN 0.033 nan 8.270 nan 0.000 0.496 53 P HA 0.127 nan 4.420 nan 0.000 0.271 53 P C -0.413 176.963 177.300 0.127 0.000 1.220 53 P CA -0.166 63.096 63.100 0.270 0.000 0.768 53 P CB 0.452 32.263 31.700 0.186 0.000 0.848 54 L N 6.179 127.474 121.223 0.120 0.000 2.462 54 L HA 0.170 4.510 4.340 0.001 0.000 0.272 54 L C -1.696 175.199 176.870 0.042 0.000 1.166 54 L CA -1.675 53.213 54.840 0.080 0.000 0.880 54 L CB -0.060 42.062 42.059 0.104 0.000 1.142 54 L HN 0.225 nan 8.230 nan 0.000 0.473 55 P HA 0.089 nan 4.420 nan 0.000 0.272 55 P C 0.731 178.023 177.300 -0.013 0.000 1.223 55 P CA 0.144 63.249 63.100 0.008 0.000 0.784 55 P CB 0.883 32.586 31.700 0.005 0.000 0.923 56 G N 0.692 109.479 108.800 -0.022 0.000 2.168 56 G HA2 -0.272 3.688 3.960 0.001 0.000 0.263 56 G HA3 -0.272 3.688 3.960 0.001 0.000 0.263 56 G C 0.177 175.042 174.900 -0.057 0.000 0.977 56 G CA 0.105 45.181 45.100 -0.040 0.000 0.659 56 G HN 0.662 nan 8.290 nan 0.000 0.533 57 R N -0.678 119.791 120.500 -0.051 0.000 2.725 57 R HA 0.552 4.893 4.340 0.001 0.000 0.277 57 R C -0.216 176.050 176.300 -0.057 0.000 0.987 57 R CA -0.879 55.181 56.100 -0.068 0.000 0.901 57 R CB 1.407 31.662 30.300 -0.075 0.000 1.207 57 R HN 0.144 nan 8.270 nan 0.000 0.463 58 K N 2.208 122.566 120.400 -0.070 0.000 2.316 58 K HA 0.185 4.505 4.320 0.001 0.000 0.289 58 K C -0.830 175.714 176.600 -0.093 0.000 1.070 58 K CA -0.151 56.092 56.287 -0.073 0.000 0.928 58 K CB 0.472 32.931 32.500 -0.069 0.000 1.039 58 K HN 0.507 nan 8.250 nan 0.000 0.480 59 N N 5.764 124.399 118.700 -0.108 0.000 2.414 59 N HA 0.213 4.954 4.740 0.001 0.000 0.256 59 N C -0.783 174.570 175.510 -0.262 0.000 1.029 59 N CA -0.281 52.677 53.050 -0.154 0.000 0.948 59 N CB 1.048 39.460 38.487 -0.125 0.000 1.102 59 N HN 0.435 nan 8.380 nan 0.000 0.496 60 I N 3.694 124.113 120.570 -0.252 0.000 2.389 60 I HA 0.328 4.499 4.170 0.001 0.000 0.288 60 I C -0.429 175.483 176.117 -0.343 0.000 0.999 60 I CA -0.732 60.398 61.300 -0.283 0.000 1.129 60 I CB 1.535 39.437 38.000 -0.164 0.000 1.288 60 I HN 0.246 nan 8.210 nan 0.000 0.444 61 I N 7.158 127.417 120.570 -0.519 0.000 2.321 61 I HA 0.317 4.488 4.170 0.001 0.000 0.291 61 I C -0.207 175.791 176.117 -0.198 0.000 0.998 61 I CA -0.609 60.389 61.300 -0.502 0.000 1.227 61 I CB 1.463 38.787 38.000 -1.127 0.000 1.368 61 I HN 0.485 nan 8.210 nan 0.000 0.466 62 L N 5.767 126.946 121.223 -0.073 0.000 2.259 62 L HA 0.455 4.796 4.340 0.001 0.000 0.288 62 L C -0.079 176.830 176.870 0.064 0.000 1.051 62 L CA 0.212 55.071 54.840 0.032 0.000 0.824 62 L CB 0.810 42.920 42.059 0.086 0.000 1.206 62 L HN 0.713 nan 8.230 nan 0.000 0.429 63 S N 1.360 117.120 115.700 0.100 0.000 2.579 63 S HA 0.297 4.767 4.470 0.001 0.000 0.272 63 S C 0.428 175.078 174.600 0.084 0.000 1.141 63 S CA -0.428 57.837 58.200 0.108 0.000 0.843 63 S CB 2.260 65.574 63.200 0.191 0.000 1.122 63 S HN 0.556 nan 8.310 nan 0.000 0.468 64 S N 0.978 116.710 115.700 0.054 0.000 2.446 64 S HA 0.094 4.564 4.470 0.001 0.000 0.225 64 S C 0.755 175.360 174.600 0.009 0.000 1.016 64 S CA 0.584 58.802 58.200 0.031 0.000 0.943 64 S CB -0.091 63.123 63.200 0.024 0.000 0.786 64 S HN 0.632 nan 8.310 nan 0.000 0.508 65 Q N 0.823 120.623 119.800 0.001 0.000 2.397 65 Q HA 0.403 4.743 4.340 0.001 0.000 0.193 65 Q C -1.389 174.542 176.000 -0.115 0.000 1.083 65 Q CA -1.039 54.733 55.803 -0.052 0.000 1.108 65 Q CB -1.168 27.537 28.738 -0.056 0.000 1.172 65 Q HN 0.238 nan 8.270 nan 0.000 0.617 66 P HA 0.449 nan 4.420 nan 0.000 0.283 66 P C -0.245 176.593 177.300 -0.769 0.000 1.271 66 P CA -0.151 62.739 63.100 -0.349 0.000 0.841 66 P CB 0.766 nan 31.700 nan 0.000 1.122 67 G N -0.102 108.079 108.800 -1.031 0.000 2.439 67 G HA2 0.445 4.406 3.960 0.001 0.000 0.298 67 G HA3 0.445 4.406 3.960 0.001 0.000 0.298 67 G C 1.057 175.251 174.900 -1.177 0.000 1.044 67 G CA 1.103 44.903 45.100 -2.167 0.000 1.168 67 G HN 0.876 nan 8.290 nan 0.000 0.433 68 T N 1.755 115.705 114.554 -1.006 0.000 2.595 68 T HA -0.116 4.234 4.350 0.001 0.000 0.264 68 T C 1.091 175.758 174.700 -0.055 0.000 1.058 68 T CA 1.263 63.186 62.100 -0.295 0.000 1.166 68 T CB -0.178 68.667 68.868 -0.038 0.000 0.863 68 T HN 0.442 nan 8.240 nan 0.000 0.415 69 D N 1.109 121.658 120.400 0.249 0.000 2.256 69 D HA 0.105 4.746 4.640 0.001 0.000 0.250 69 D C 0.284 176.819 176.300 0.392 0.000 1.093 69 D CA -0.209 54.014 54.000 0.372 0.000 0.882 69 D CB 1.066 42.198 40.800 0.554 0.000 1.185 69 D HN 0.561 nan 8.370 nan 0.000 0.437 70 D N 2.752 123.282 120.400 0.215 0.000 2.348 70 D HA -0.069 4.571 4.640 0.001 0.000 0.211 70 D C 0.983 177.349 176.300 0.111 0.000 0.998 70 D CA 0.016 54.109 54.000 0.156 0.000 0.873 70 D CB 0.125 40.979 40.800 0.091 0.000 0.925 70 D HN 0.304 nan 8.370 nan 0.000 0.524 71 R N 0.665 121.232 120.500 0.111 0.000 2.323 71 R HA 0.108 4.449 4.340 0.001 0.000 0.198 71 R C 0.844 177.136 176.300 -0.013 0.000 0.988 71 R CA 0.169 56.308 56.100 0.064 0.000 1.041 71 R CB 0.356 30.719 30.300 0.105 0.000 0.926 71 R HN 0.238 nan 8.270 nan 0.000 0.476 72 V N -4.386 115.469 119.914 -0.099 0.000 3.167 72 V HA 0.540 4.660 4.120 0.001 0.000 0.310 72 V C -0.507 175.390 176.094 -0.329 0.000 1.207 72 V CA -0.952 61.164 62.300 -0.306 0.000 1.059 72 V CB 2.331 33.748 31.823 -0.676 0.000 1.079 72 V HN -0.207 nan 8.190 nan 0.000 0.446 73 T N 1.645 115.952 114.554 -0.411 0.000 2.770 73 T HA 0.515 4.866 4.350 0.001 0.000 0.283 73 T C -1.165 173.295 174.700 -0.400 0.000 0.988 73 T CA 0.264 62.201 62.100 -0.272 0.000 0.957 73 T CB 0.568 69.342 68.868 -0.157 0.000 0.930 73 T HN 0.677 nan 8.240 nan 0.000 0.443 74 W N 3.717 124.930 121.300 -0.146 0.000 2.338 74 W HA 0.564 5.224 4.660 0.001 0.000 0.307 74 W C 0.021 176.490 176.519 -0.084 0.000 1.167 74 W CA -0.730 56.532 57.345 -0.140 0.000 1.208 74 W CB 0.800 30.176 29.460 -0.140 0.000 1.228 74 W HN 0.511 nan 8.180 nan 0.000 0.499 75 V N -0.118 119.863 119.914 0.112 0.000 2.925 75 V HA 0.852 4.973 4.120 0.001 0.000 0.311 75 V C 0.067 176.210 176.094 0.081 0.000 1.104 75 V CA -0.975 61.370 62.300 0.074 0.000 0.954 75 V CB 1.250 33.097 31.823 0.040 0.000 1.022 75 V HN 0.541 nan 8.190 nan 0.000 0.427 76 K N 1.153 121.591 120.400 0.063 0.000 2.367 76 K HA 0.672 4.993 4.320 0.001 0.000 0.194 76 K C 0.821 177.447 176.600 0.043 0.000 1.027 76 K CA 0.820 57.138 56.287 0.053 0.000 1.075 76 K CB -0.139 32.383 32.500 0.038 0.000 0.845 76 K HN 1.754 nan 8.250 nan 0.000 0.529 77 S N -2.258 113.469 115.700 0.044 0.000 2.625 77 S HA 0.404 4.874 4.470 0.001 0.000 0.271 77 S C 0.948 175.573 174.600 0.042 0.000 1.161 77 S CA 0.085 58.303 58.200 0.030 0.000 0.820 77 S CB 1.413 64.619 63.200 0.011 0.000 1.137 77 S HN 0.088 nan 8.310 nan 0.000 0.470 78 V N 1.540 121.448 119.914 -0.010 0.000 2.282 78 V HA -0.162 3.959 4.120 0.001 0.000 0.249 78 V C 2.126 178.224 176.094 0.006 0.000 1.057 78 V CA 2.503 64.768 62.300 -0.057 0.000 1.032 78 V CB -0.919 30.731 31.823 -0.289 0.000 0.645 78 V HN 0.898 nan 8.190 nan 0.000 0.447 79 D N -0.560 119.832 120.400 -0.012 0.000 2.144 79 D HA -0.155 4.485 4.640 0.001 0.000 0.200 79 D C 2.205 178.525 176.300 0.034 0.000 0.978 79 D CA 1.173 55.179 54.000 0.010 0.000 0.833 79 D CB -0.114 40.685 40.800 -0.002 0.000 0.961 79 D HN 0.540 nan 8.370 nan 0.000 0.470 80 E N 0.236 120.457 120.200 0.034 0.000 2.150 80 E HA -0.070 4.280 4.350 0.001 0.000 0.193 80 E C 2.013 178.643 176.600 0.051 0.000 0.985 80 E CA 0.830 57.252 56.400 0.037 0.000 0.814 80 E CB 0.070 29.791 29.700 0.036 0.000 0.752 80 E HN 0.188 nan 8.360 nan 0.000 0.466 81 A N 0.573 123.445 122.820 0.086 0.000 1.873 81 A HA -0.169 4.152 4.320 0.001 0.000 0.215 81 A C 2.110 179.754 177.584 0.100 0.000 1.186 81 A CA 1.114 53.213 52.037 0.103 0.000 0.616 81 A CB -0.542 18.593 19.000 0.225 0.000 0.823 81 A HN 0.219 nan 8.150 nan 0.000 0.442 82 I N -0.108 120.548 120.570 0.143 0.000 2.179 82 I HA -0.296 3.874 4.170 0.001 0.000 0.242 82 I C 2.972 179.126 176.117 0.062 0.000 1.088 82 I CA 1.124 62.497 61.300 0.122 0.000 1.357 82 I CB -0.300 37.782 38.000 0.137 0.000 1.051 82 I HN 0.353 nan 8.210 nan 0.000 0.409 83 A N 0.659 123.508 122.820 0.047 0.000 1.883 83 A HA -0.198 4.123 4.320 0.001 0.000 0.217 83 A C 2.495 180.088 177.584 0.016 0.000 1.186 83 A CA 1.908 53.961 52.037 0.028 0.000 0.624 83 A CB -0.968 18.046 19.000 0.023 0.000 0.822 83 A HN 0.438 nan 8.150 nan 0.000 0.444 84 A N -1.357 121.470 122.820 0.012 0.000 2.125 84 A HA -0.115 4.206 4.320 0.001 0.000 0.219 84 A C 2.032 179.608 177.584 -0.014 0.000 1.156 84 A CA 1.512 53.546 52.037 -0.005 0.000 0.671 84 A CB -1.103 17.886 19.000 -0.017 0.000 0.794 84 A HN 0.624 nan 8.150 nan 0.000 0.459 85 C N -1.563 117.733 119.300 -0.007 0.000 2.500 85 C HA 0.429 4.889 4.460 0.001 0.000 0.273 85 C C 1.860 176.843 174.990 -0.012 0.000 1.428 85 C CA 0.067 59.075 59.018 -0.017 0.000 1.766 85 C CB -1.727 26.006 27.740 -0.012 0.000 1.817 85 C HN 1.060 nan 8.230 nan 0.000 0.543 86 G N 0.581 109.379 108.800 -0.003 0.000 2.598 86 G HA2 -0.203 3.758 3.960 0.001 0.000 0.244 86 G HA3 -0.203 3.758 3.960 0.001 0.000 0.244 86 G C -0.776 174.124 174.900 0.000 0.000 1.302 86 G CA -0.034 45.064 45.100 -0.003 0.000 0.903 86 G HN 0.387 nan 8.290 nan 0.000 0.575 87 D N 0.852 121.251 120.400 -0.002 0.000 2.412 87 D HA 0.492 5.133 4.640 0.001 0.000 0.224 87 D C 0.435 176.733 176.300 -0.004 0.000 1.093 87 D CA 0.455 54.456 54.000 0.001 0.000 0.850 87 D CB 1.094 41.896 40.800 0.003 0.000 1.046 87 D HN 0.900 nan 8.370 nan 0.000 0.507 88 V N 1.745 121.657 119.914 -0.004 0.000 3.102 88 V HA 0.498 4.618 4.120 0.001 0.000 0.312 88 V C -2.019 174.072 176.094 -0.005 0.000 1.135 88 V CA -1.487 60.807 62.300 -0.010 0.000 1.022 88 V CB 1.277 33.088 31.823 -0.021 0.000 1.056 88 V HN 0.198 nan 8.190 nan 0.000 0.436 89 P HA 0.117 nan 4.420 nan 0.000 0.219 89 P C 0.091 177.395 177.300 0.005 0.000 1.150 89 P CA 1.017 64.117 63.100 -0.001 0.000 0.814 89 P CB 0.386 32.083 31.700 -0.005 0.000 0.787 90 E N -0.584 119.612 120.200 -0.007 0.000 2.304 90 E HA 0.427 4.777 4.350 0.001 0.000 0.277 90 E C -1.306 175.279 176.600 -0.025 0.000 0.898 90 E CA -0.601 55.799 56.400 0.000 0.000 0.764 90 E CB 1.560 31.261 29.700 0.002 0.000 1.216 90 E HN -0.134 nan 8.360 nan 0.000 0.419 91 I N 4.196 124.758 120.570 -0.013 0.000 2.404 91 I HA 0.339 4.509 4.170 0.001 0.000 0.293 91 I C -0.335 175.741 176.117 -0.069 0.000 0.992 91 I CA -0.991 60.282 61.300 -0.046 0.000 1.149 91 I CB 1.431 39.420 38.000 -0.018 0.000 1.315 91 I HN 0.418 nan 8.210 nan 0.000 0.446 92 M N 6.402 125.927 119.600 -0.125 0.000 2.180 92 M HA 0.382 4.862 4.480 0.001 0.000 0.350 92 M C -0.578 175.633 176.300 -0.149 0.000 1.125 92 M CA -0.792 54.421 55.300 -0.145 0.000 1.031 92 M CB 1.482 33.939 32.600 -0.238 0.000 1.623 92 M HN 0.149 nan 8.290 nan 0.000 0.451 93 V N 5.695 125.548 119.914 -0.103 0.000 2.350 93 V HA 0.324 4.444 4.120 0.001 0.000 0.276 93 V C 1.063 177.201 176.094 0.072 0.000 1.028 93 V CA -0.319 61.893 62.300 -0.146 0.000 0.860 93 V CB 1.118 32.809 31.823 -0.219 0.000 0.990 93 V HN 0.880 nan 8.190 nan 0.000 0.453 94 I N 2.150 122.731 120.570 0.018 0.000 3.976 94 I HA 0.750 4.920 4.170 0.001 0.000 0.337 94 I C 0.783 176.906 176.117 0.011 0.000 1.359 94 I CA 0.234 61.630 61.300 0.161 0.000 1.098 94 I CB 0.038 38.178 38.000 0.233 0.000 1.027 94 I HN 0.743 nan 8.210 nan 0.000 0.394 95 G N 0.566 109.103 108.800 -0.438 0.000 2.566 95 G HA2 0.104 4.064 3.960 0.001 0.000 0.599 95 G HA3 0.104 4.064 3.960 0.001 0.000 0.599 95 G C -0.117 174.558 174.900 -0.374 0.000 1.292 95 G CA -0.608 43.911 45.100 -0.967 0.000 0.922 95 G HN 0.602 nan 8.290 nan 0.000 0.514 96 G N -1.074 107.575 108.800 -0.251 0.000 2.531 96 G HA2 0.615 4.576 3.960 0.001 0.000 0.253 96 G HA3 0.615 4.576 3.960 0.001 0.000 0.253 96 G C 1.694 176.429 174.900 -0.276 0.000 1.439 96 G CA 1.034 45.976 45.100 -0.262 0.000 1.056 96 G HN 2.001 nan 8.290 nan 0.000 0.555 97 G N 0.112 108.927 108.800 0.025 0.000 2.681 97 G HA2 -0.304 3.657 3.960 0.001 0.000 0.220 97 G HA3 -0.304 3.657 3.960 0.001 0.000 0.220 97 G C 1.905 176.868 174.900 0.106 0.000 1.210 97 G CA 1.347 46.540 45.100 0.156 0.000 0.783 97 G HN 0.427 nan 8.290 nan 0.000 0.609 98 R N 0.032 120.575 120.500 0.071 0.000 2.083 98 R HA -0.044 4.297 4.340 0.001 0.000 0.237 98 R C 2.785 179.144 176.300 0.098 0.000 1.137 98 R CA 1.198 57.347 56.100 0.081 0.000 0.951 98 R CB -1.437 28.911 30.300 0.079 0.000 0.851 98 R HN 0.373 nan 8.270 nan 0.000 0.434 99 V N 0.772 120.723 119.914 0.062 0.000 2.332 99 V HA -0.276 3.845 4.120 0.001 0.000 0.248 99 V C 2.180 178.438 176.094 0.274 0.000 1.055 99 V CA 1.738 64.123 62.300 0.141 0.000 1.038 99 V CB -0.688 31.126 31.823 -0.015 0.000 0.651 99 V HN 0.161 nan 8.190 nan 0.000 0.450 100 Y N 0.645 121.039 120.300 0.157 0.000 2.224 100 Y HA -0.189 4.362 4.550 0.001 0.000 0.289 100 Y C 2.543 178.478 175.900 0.058 0.000 1.146 100 Y CA 1.288 59.445 58.100 0.094 0.000 1.182 100 Y CB -0.711 37.710 38.460 -0.064 0.000 0.983 100 Y HN 0.372 nan 8.280 nan 0.000 0.524 101 E N -0.234 120.078 120.200 0.187 0.000 2.077 101 E HA -0.261 4.089 4.350 0.001 0.000 0.193 101 E C 2.102 178.758 176.600 0.094 0.000 0.989 101 E CA 1.456 57.914 56.400 0.097 0.000 0.800 101 E CB -0.168 29.575 29.700 0.073 0.000 0.746 101 E HN 0.592 nan 8.360 nan 0.000 0.452 102 Q N -0.531 119.329 119.800 0.101 0.000 2.079 102 Q HA -0.128 4.213 4.340 0.001 0.000 0.200 102 Q C 1.676 177.596 176.000 -0.133 0.000 0.974 102 Q CA 1.313 57.093 55.803 -0.038 0.000 0.840 102 Q CB -0.032 28.651 28.738 -0.093 0.000 0.898 102 Q HN 0.267 nan 8.270 nan 0.000 0.430 103 F N -0.231 119.776 119.950 0.095 0.000 2.664 103 F HA 0.027 4.555 4.527 0.001 0.000 0.296 103 F C 1.850 177.732 175.800 0.136 0.000 1.125 103 F CA 0.137 58.204 58.000 0.112 0.000 1.444 103 F CB -0.021 39.058 39.000 0.131 0.000 1.114 103 F HN 0.051 nan 8.300 nan 0.000 0.576 104 L N 1.235 122.636 121.223 0.297 0.000 2.021 104 L HA -0.208 4.132 4.340 0.001 0.000 0.215 104 L C -0.313 176.715 176.870 0.263 0.000 1.074 104 L CA 2.233 57.229 54.840 0.259 0.000 0.760 104 L CB -1.640 40.514 42.059 0.158 0.000 0.889 104 L HN 0.077 nan 8.230 nan 0.000 0.433 105 P HA -0.203 nan 4.420 nan 0.000 0.216 105 P C 0.970 178.343 177.300 0.120 0.000 1.153 105 P CA 1.703 64.878 63.100 0.125 0.000 0.858 105 P CB -0.085 31.651 31.700 0.060 0.000 0.789 106 K N -1.154 119.328 120.400 0.137 0.000 2.426 106 K HA 0.314 4.635 4.320 0.001 0.000 0.193 106 K C 0.941 177.660 176.600 0.199 0.000 1.028 106 K CA -0.099 56.271 56.287 0.139 0.000 1.047 106 K CB 0.047 32.622 32.500 0.125 0.000 0.821 106 K HN 0.043 nan 8.250 nan 0.000 0.513 107 A N 1.754 124.741 122.820 0.278 0.000 2.388 107 A HA 0.035 4.356 4.320 0.001 0.000 0.257 107 A C 0.825 178.605 177.584 0.327 0.000 1.095 107 A CA -0.220 52.023 52.037 0.344 0.000 0.791 107 A CB 0.759 20.019 19.000 0.433 0.000 1.029 107 A HN 0.316 nan 8.150 nan 0.000 0.489 108 Q N 0.616 120.587 119.800 0.285 0.000 2.353 108 Q HA 0.248 4.589 4.340 0.001 0.000 0.240 108 Q C 0.251 176.445 176.000 0.324 0.000 0.868 108 Q CA 0.516 56.430 55.803 0.185 0.000 0.944 108 Q CB 0.227 29.021 28.738 0.094 0.000 1.104 108 Q HN 0.693 nan 8.270 nan 0.000 0.531 109 K N 0.181 120.799 120.400 0.364 0.000 2.477 109 K HA 0.549 4.869 4.320 0.001 0.000 0.255 109 K C -1.805 174.868 176.600 0.121 0.000 0.952 109 K CA -0.641 55.794 56.287 0.246 0.000 0.826 109 K CB 1.783 34.299 32.500 0.028 0.000 1.331 109 K HN 0.050 nan 8.250 nan 0.000 0.437 110 L N 3.454 124.608 121.223 -0.115 0.000 2.406 110 L HA 0.462 4.803 4.340 0.001 0.000 0.272 110 L C -1.434 175.312 176.870 -0.208 0.000 0.980 110 L CA -0.920 53.781 54.840 -0.231 0.000 0.831 110 L CB 1.318 43.008 42.059 -0.615 0.000 1.253 110 L HN 0.585 nan 8.230 nan 0.000 0.406 111 Y N 4.120 124.360 120.300 -0.100 0.000 2.331 111 Y HA 0.637 5.187 4.550 0.001 0.000 0.338 111 Y C -0.175 175.768 175.900 0.072 0.000 0.976 111 Y CA -0.418 57.709 58.100 0.045 0.000 1.137 111 Y CB 1.541 39.931 38.460 -0.116 0.000 1.172 111 Y HN 0.341 nan 8.280 nan 0.000 0.478 112 L N 2.683 124.033 121.223 0.212 0.000 2.388 112 L HA 0.610 4.951 4.340 0.001 0.000 0.264 112 L C -0.514 176.271 176.870 -0.143 0.000 0.998 112 L CA -0.814 53.943 54.840 -0.138 0.000 0.817 112 L CB 2.581 44.277 42.059 -0.605 0.000 1.338 112 L HN 0.470 nan 8.230 nan 0.000 0.414 113 T N 0.873 115.326 114.554 -0.169 0.000 2.756 113 T HA 0.378 4.728 4.350 0.001 0.000 0.290 113 T C -0.530 173.959 174.700 -0.352 0.000 0.985 113 T CA -0.493 61.490 62.100 -0.196 0.000 0.955 113 T CB 0.152 68.994 68.868 -0.044 0.000 0.930 113 T HN 0.284 nan 8.240 nan 0.000 0.451 114 H N 3.542 122.528 119.070 -0.140 0.000 2.552 114 H HA 0.439 4.996 4.556 0.001 0.000 0.311 114 H C -0.154 175.079 175.328 -0.159 0.000 1.071 114 H CA -0.381 55.597 56.048 -0.117 0.000 1.307 114 H CB 0.974 30.700 29.762 -0.060 0.000 1.416 114 H HN 0.477 nan 8.280 nan 0.000 0.464 115 I N 2.630 123.149 120.570 -0.085 0.000 2.433 115 I HA 0.045 4.216 4.170 0.001 0.000 0.292 115 I C 0.261 176.348 176.117 -0.051 0.000 1.001 115 I CA -0.699 60.490 61.300 -0.186 0.000 1.119 115 I CB 1.778 39.431 38.000 -0.579 0.000 1.289 115 I HN 0.395 nan 8.210 nan 0.000 0.438 116 D N 6.778 127.187 120.400 0.016 0.000 2.767 116 D HA 0.316 4.956 4.640 0.001 0.000 0.231 116 D C -0.123 176.264 176.300 0.146 0.000 1.105 116 D CA 0.292 54.351 54.000 0.099 0.000 1.024 116 D CB 0.376 41.261 40.800 0.142 0.000 1.123 116 D HN 0.531 nan 8.370 nan 0.000 0.470 117 A N 1.286 124.155 122.820 0.082 0.000 2.393 117 A HA 0.428 4.749 4.320 0.001 0.000 0.306 117 A C -0.188 177.472 177.584 0.126 0.000 1.050 117 A CA -0.811 51.292 52.037 0.110 0.000 0.724 117 A CB 1.778 20.730 19.000 -0.080 0.000 1.248 117 A HN 0.094 nan 8.150 nan 0.000 0.424 118 E N 1.361 121.639 120.200 0.130 0.000 2.115 118 E HA 0.497 4.847 4.350 0.001 0.000 0.282 118 E C -1.147 175.502 176.600 0.082 0.000 0.987 118 E CA -0.491 55.970 56.400 0.100 0.000 0.797 118 E CB 1.886 31.639 29.700 0.088 0.000 1.086 118 E HN 0.322 nan 8.360 nan 0.000 0.397 119 V N 3.138 123.091 119.914 0.064 0.000 2.709 119 V HA 0.141 4.262 4.120 0.001 0.000 0.308 119 V C -0.375 175.727 176.094 0.012 0.000 1.062 119 V CA -0.983 61.329 62.300 0.020 0.000 0.901 119 V CB 2.069 33.884 31.823 -0.013 0.000 1.003 119 V HN 0.633 nan 8.190 nan 0.000 0.425 120 E N 2.668 122.868 120.200 -0.000 0.000 2.223 120 E HA 0.585 4.936 4.350 0.001 0.000 0.282 120 E C 0.278 176.865 176.600 -0.023 0.000 1.046 120 E CA 0.009 56.412 56.400 0.006 0.000 0.857 120 E CB 1.383 31.087 29.700 0.006 0.000 1.055 120 E HN 0.884 nan 8.360 nan 0.000 0.409 121 G N 2.002 110.786 108.800 -0.026 0.000 2.692 121 G HA2 0.130 4.091 3.960 0.001 0.000 0.291 121 G HA3 0.130 4.091 3.960 0.001 0.000 0.291 121 G C -0.358 174.508 174.900 -0.057 0.000 1.423 121 G CA -0.517 44.541 45.100 -0.071 0.000 0.843 121 G HN 0.374 nan 8.290 nan 0.000 0.486 122 D N -0.135 120.234 120.400 -0.051 0.000 2.197 122 D HA 0.037 4.677 4.640 0.001 0.000 0.212 122 D C 1.145 177.458 176.300 0.022 0.000 0.963 122 D CA 1.193 55.202 54.000 0.014 0.000 0.864 122 D CB 0.108 40.922 40.800 0.024 0.000 1.009 122 D HN 0.345 nan 8.370 nan 0.000 0.479 123 T N 1.627 116.144 114.554 -0.060 0.000 2.884 123 T HA 0.179 4.530 4.350 0.001 0.000 0.298 123 T C 0.150 174.713 174.700 -0.229 0.000 0.998 123 T CA 0.071 62.156 62.100 -0.025 0.000 1.124 123 T CB 1.045 69.916 68.868 0.004 0.000 0.931 123 T HN 0.074 nan 8.240 nan 0.000 0.531 124 H N 0.637 119.786 119.070 0.132 0.000 2.747 124 H HA 0.323 4.879 4.556 0.001 0.000 0.371 124 H C -0.678 174.789 175.328 0.232 0.000 1.161 124 H CA -0.762 55.392 56.048 0.176 0.000 1.167 124 H CB 1.664 31.508 29.762 0.137 0.000 1.732 124 H HN 0.531 nan 8.280 nan 0.000 0.544 125 F N 3.595 123.683 119.950 0.232 0.000 2.471 125 F HA 0.194 4.721 4.527 0.001 0.000 0.353 125 F C -1.972 173.949 175.800 0.202 0.000 1.113 125 F CA -1.792 56.310 58.000 0.170 0.000 1.262 125 F CB 0.569 39.620 39.000 0.085 0.000 1.146 125 F HN 0.295 nan 8.300 nan 0.000 0.578 126 P HA -0.098 nan 4.420 nan 0.000 0.266 126 P C -0.825 176.546 177.300 0.118 0.000 1.193 126 P CA 0.089 63.096 63.100 -0.156 0.000 0.770 126 P CB 0.386 31.942 31.700 -0.240 0.000 0.836 127 D N 2.161 122.630 120.400 0.115 0.000 2.401 127 D HA -0.002 4.639 4.640 0.001 0.000 0.254 127 D C -0.829 175.589 176.300 0.196 0.000 1.192 127 D CA 0.213 54.281 54.000 0.113 0.000 0.885 127 D CB 0.007 40.834 40.800 0.045 0.000 1.147 127 D HN 0.269 nan 8.370 nan 0.000 0.478 128 Y N -0.159 120.225 120.300 0.141 0.000 2.376 128 Y HA 0.450 5.001 4.550 0.001 0.000 0.340 128 Y C -0.524 175.499 175.900 0.206 0.000 0.965 128 Y CA -1.243 56.961 58.100 0.173 0.000 1.078 128 Y CB 0.895 39.335 38.460 -0.033 0.000 1.193 128 Y HN -0.032 nan 8.280 nan 0.000 0.452 129 E N 4.833 125.247 120.200 0.358 0.000 2.001 129 E HA 0.200 4.551 4.350 0.001 0.000 0.279 129 E C -2.158 174.695 176.600 0.421 0.000 1.045 129 E CA -1.891 54.651 56.400 0.237 0.000 0.833 129 E CB 1.004 30.805 29.700 0.167 0.000 1.077 129 E HN 0.676 nan 8.360 nan 0.000 0.397 130 P HA -0.097 nan 4.420 nan 0.000 0.231 130 P C 0.617 178.077 177.300 0.267 0.000 1.154 130 P CA 1.409 64.724 63.100 0.358 0.000 0.762 130 P CB -0.176 31.681 31.700 0.262 0.000 0.790 131 D N -1.128 119.391 120.400 0.199 0.000 2.369 131 D HA 0.004 4.645 4.640 0.001 0.000 0.211 131 D C 1.089 177.440 176.300 0.086 0.000 1.077 131 D CA 0.064 54.135 54.000 0.118 0.000 0.842 131 D CB -0.327 40.519 40.800 0.076 0.000 0.947 131 D HN 0.003 nan 8.370 nan 0.000 0.509 132 D N -1.819 118.655 120.400 0.122 0.000 2.433 132 D HA 0.231 4.872 4.640 0.001 0.000 0.211 132 D C -0.895 175.198 176.300 -0.344 0.000 1.114 132 D CA -0.051 53.900 54.000 -0.082 0.000 0.837 132 D CB 0.354 41.113 40.800 -0.069 0.000 0.984 132 D HN 0.600 nan 8.370 nan 0.000 0.505 133 W N 0.922 122.284 121.300 0.104 0.000 3.129 133 W HA 0.324 4.984 4.660 0.001 0.000 0.333 133 W C -0.411 176.161 176.519 0.087 0.000 1.141 133 W CA -0.951 56.458 57.345 0.105 0.000 1.224 133 W CB 1.471 31.036 29.460 0.175 0.000 1.393 133 W HN -0.353 nan 8.180 nan 0.000 0.499 134 E N 1.726 122.101 120.200 0.291 0.000 2.166 134 E HA 0.454 4.804 4.350 0.001 0.000 0.275 134 E C -0.464 176.250 176.600 0.191 0.000 0.941 134 E CA -0.491 56.020 56.400 0.186 0.000 0.784 134 E CB 1.471 31.238 29.700 0.112 0.000 1.115 134 E HN 0.254 nan 8.360 nan 0.000 0.399 135 S N 3.401 119.195 115.700 0.156 0.000 2.489 135 S HA 0.186 4.657 4.470 0.001 0.000 0.277 135 S C 0.311 174.969 174.600 0.096 0.000 1.230 135 S CA -0.655 57.623 58.200 0.130 0.000 1.053 135 S CB 1.488 64.764 63.200 0.127 0.000 0.955 135 S HN 0.431 nan 8.310 nan 0.000 0.488 136 V N 3.473 123.437 119.914 0.084 0.000 3.523 136 V HA 0.348 4.468 4.120 0.001 0.000 0.255 136 V C 0.791 176.925 176.094 0.066 0.000 1.226 136 V CA 0.733 63.072 62.300 0.065 0.000 1.092 136 V CB 0.656 32.510 31.823 0.053 0.000 0.817 136 V HN 0.880 nan 8.190 nan 0.000 0.458 137 S N -0.671 115.078 115.700 0.080 0.000 2.537 137 S HA 0.641 5.112 4.470 0.001 0.000 0.270 137 S C -1.038 173.628 174.600 0.109 0.000 1.142 137 S CA 0.050 58.306 58.200 0.094 0.000 0.870 137 S CB 1.984 65.253 63.200 0.116 0.000 1.112 137 S HN 0.348 nan 8.310 nan 0.000 0.466 138 S N 2.768 118.526 115.700 0.097 0.000 2.566 138 S HA 0.639 5.109 4.470 0.001 0.000 0.273 138 S C -1.764 172.875 174.600 0.066 0.000 1.157 138 S CA -0.455 57.798 58.200 0.090 0.000 0.938 138 S CB 1.685 64.931 63.200 0.077 0.000 1.087 138 S HN 0.784 nan 8.310 nan 0.000 0.474 139 E N 4.031 124.262 120.200 0.052 0.000 2.317 139 E HA 0.388 4.739 4.350 0.001 0.000 0.270 139 E C -1.805 174.687 176.600 -0.180 0.000 0.899 139 E CA -0.608 55.781 56.400 -0.018 0.000 0.814 139 E CB 1.022 30.793 29.700 0.118 0.000 1.296 139 E HN 0.605 nan 8.360 nan 0.000 0.404 140 F N 4.667 124.373 119.950 -0.406 0.000 2.399 140 F HA 0.451 4.978 4.527 0.001 0.000 0.334 140 F C -0.616 174.733 175.800 -0.751 0.000 1.097 140 F CA -0.061 57.647 58.000 -0.486 0.000 1.076 140 F CB 0.804 39.612 39.000 -0.320 0.000 1.162 140 F HN 0.468 nan 8.300 nan 0.000 0.495 141 H N 3.668 121.752 119.070 -1.643 0.000 2.806 141 H HA 0.229 4.785 4.556 0.001 0.000 0.367 141 H C -1.103 173.309 175.328 -1.528 0.000 1.136 141 H CA -0.942 54.305 56.048 -1.336 0.000 1.178 141 H CB 1.978 30.876 29.762 -1.441 0.000 1.718 141 H HN 0.544 nan 8.280 nan 0.000 0.540 142 D N 0.667 120.716 120.400 -0.585 0.000 2.348 142 D HA 0.346 4.986 4.640 0.001 0.000 0.249 142 D C 0.234 176.432 176.300 -0.171 0.000 1.110 142 D CA -0.368 53.456 54.000 -0.293 0.000 0.967 142 D CB 1.627 42.411 40.800 -0.026 0.000 1.139 142 D HN 0.603 nan 8.370 nan 0.000 0.466 143 A N 1.139 123.925 122.820 -0.057 0.000 2.386 143 A HA 0.400 4.721 4.320 0.001 0.000 0.248 143 A C 0.052 177.648 177.584 0.021 0.000 1.082 143 A CA -0.049 52.003 52.037 0.024 0.000 0.789 143 A CB 0.366 19.366 19.000 0.001 0.000 1.025 143 A HN 0.661 nan 8.150 nan 0.000 0.490 144 D N -1.154 119.266 120.400 0.034 0.000 3.009 144 D HA 0.490 5.130 4.640 0.001 0.000 0.318 144 D C 0.576 176.885 176.300 0.015 0.000 1.273 144 D CA 0.138 54.152 54.000 0.025 0.000 1.001 144 D CB 0.490 41.312 40.800 0.037 0.000 1.411 144 D HN 0.496 nan 8.370 nan 0.000 0.577 145 A N -1.104 121.724 122.820 0.014 0.000 2.121 145 A HA -0.080 4.240 4.320 0.001 0.000 0.218 145 A C 1.779 179.368 177.584 0.009 0.000 1.154 145 A CA 1.622 53.664 52.037 0.009 0.000 0.679 145 A CB -0.574 18.431 19.000 0.008 0.000 0.795 145 A HN 0.393 nan 8.150 nan 0.000 0.458 146 Q N -0.632 119.175 119.800 0.012 0.000 2.316 146 Q HA 0.200 4.540 4.340 0.001 0.000 0.235 146 Q C -0.493 175.509 176.000 0.003 0.000 0.863 146 Q CA 0.158 55.965 55.803 0.007 0.000 0.939 146 Q CB 0.611 29.352 28.738 0.005 0.000 1.108 146 Q HN 0.516 nan 8.270 nan 0.000 0.522 147 N N -0.300 118.406 118.700 0.010 0.000 2.417 147 N HA 0.092 4.833 4.740 0.001 0.000 0.274 147 N C 0.082 175.609 175.510 0.029 0.000 0.987 147 N CA 0.128 53.179 53.050 0.001 0.000 0.912 147 N CB 1.939 40.441 38.487 0.026 0.000 1.177 147 N HN 0.090 nan 8.380 nan 0.000 0.490 148 S N 1.216 116.950 115.700 0.056 0.000 2.447 148 S HA -0.062 4.409 4.470 0.001 0.000 0.233 148 S C 0.265 174.744 174.600 -0.202 0.000 1.006 148 S CA 0.960 59.148 58.200 -0.019 0.000 0.957 148 S CB -0.150 63.093 63.200 0.071 0.000 0.773 148 S HN 0.630 nan 8.310 nan 0.000 0.507 149 H N -0.310 118.779 119.070 0.032 0.000 2.977 149 H HA 0.639 5.195 4.556 0.001 0.000 0.350 149 H C -0.724 174.631 175.328 0.045 0.000 1.238 149 H CA -0.787 55.280 56.048 0.032 0.000 1.124 149 H CB 1.177 30.951 29.762 0.019 0.000 1.866 149 H HN -0.001 nan 8.280 nan 0.000 0.550 150 S N 0.825 116.589 115.700 0.107 0.000 2.576 150 S HA 0.356 4.826 4.470 0.001 0.000 0.276 150 S C -1.104 173.405 174.600 -0.152 0.000 1.339 150 S CA -0.326 57.771 58.200 -0.171 0.000 1.039 150 S CB -0.135 63.007 63.200 -0.097 0.000 0.902 150 S HN 0.496 nan 8.310 nan 0.000 0.516 151 Y N -1.283 118.683 120.300 -0.558 0.000 2.571 151 Y HA 0.729 5.280 4.550 0.001 0.000 0.341 151 Y C -0.756 174.738 175.900 -0.677 0.000 1.076 151 Y CA -1.566 56.213 58.100 -0.535 0.000 1.029 151 Y CB 0.562 38.671 38.460 -0.585 0.000 1.308 151 Y HN 0.581 nan 8.280 nan 0.000 0.461 152 C N 3.585 122.628 119.300 -0.429 0.000 2.446 152 C HA 0.740 5.201 4.460 0.001 0.000 0.329 152 C C -1.353 173.422 174.990 -0.359 0.000 1.166 152 C CA -0.860 57.936 59.018 -0.370 0.000 1.341 152 C CB -0.798 26.949 27.740 0.012 0.000 1.970 152 C HN 0.650 nan 8.230 nan 0.000 0.452 153 F N 3.935 123.733 119.950 -0.255 0.000 2.410 153 F HA 0.544 5.072 4.527 0.001 0.000 0.348 153 F C 0.501 176.195 175.800 -0.177 0.000 1.106 153 F CA -0.088 57.585 58.000 -0.544 0.000 1.163 153 F CB 0.703 39.094 39.000 -1.014 0.000 1.129 153 F HN 0.594 nan 8.300 nan 0.000 0.516 154 E N 3.833 124.096 120.200 0.104 0.000 2.256 154 E HA 0.617 4.967 4.350 0.001 0.000 0.268 154 E C -1.593 175.111 176.600 0.173 0.000 0.877 154 E CA -0.550 55.945 56.400 0.158 0.000 0.757 154 E CB 1.618 31.444 29.700 0.210 0.000 1.183 154 E HN 0.598 nan 8.360 nan 0.000 0.418 155 I N 4.829 125.474 120.570 0.125 0.000 2.433 155 I HA 0.377 4.548 4.170 0.001 0.000 0.292 155 I C -0.997 175.120 176.117 0.001 0.000 1.001 155 I CA -0.844 60.456 61.300 -0.001 0.000 1.119 155 I CB 1.381 39.351 38.000 -0.050 0.000 1.289 155 I HN 0.420 nan 8.210 nan 0.000 0.438 156 L N 6.065 127.264 121.223 -0.040 0.000 2.401 156 L HA 0.523 4.863 4.340 0.001 0.000 0.266 156 L C -0.643 176.361 176.870 0.224 0.000 0.991 156 L CA -0.446 54.453 54.840 0.097 0.000 0.818 156 L CB 2.048 44.147 42.059 0.066 0.000 1.321 156 L HN 0.489 nan 8.230 nan 0.000 0.413 157 E N 1.346 121.726 120.200 0.299 0.000 2.212 157 E HA 0.458 4.809 4.350 0.001 0.000 0.268 157 E C -0.986 175.735 176.600 0.201 0.000 0.902 157 E CA -1.046 55.508 56.400 0.257 0.000 0.779 157 E CB 2.448 32.206 29.700 0.096 0.000 1.172 157 E HN 0.336 nan 8.360 nan 0.000 0.409 158 R N 1.856 122.296 120.500 -0.100 0.000 2.401 158 R HA 0.129 4.469 4.340 0.001 0.000 0.299 158 R C 0.082 176.178 176.300 -0.340 0.000 1.064 158 R CA -0.151 55.534 56.100 -0.691 0.000 1.000 158 R CB 0.422 30.213 30.300 -0.848 0.000 0.973 158 R HN 0.439 nan 8.270 nan 0.000 0.438 159 R N 0.000 120.305 120.500 -0.326 0.000 2.786 159 R HA 0.000 4.341 4.340 0.001 0.000 0.208 159 R CA 0.000 55.997 56.100 -0.172 0.000 0.921 159 R CB 0.000 30.251 30.300 -0.081 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535