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 3och_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 0.000 176.348 176.300 0.080 0.000 1.140 1 M CA 0.000 55.338 55.300 0.063 0.000 0.988 1 M CB 0.000 32.634 32.600 0.056 0.000 1.302 2 I N 2.805 123.446 120.570 0.117 0.000 2.412 2 I HA 0.521 4.696 4.170 0.010 0.000 0.296 2 I C -0.254 175.967 176.117 0.174 0.000 0.987 2 I CA -0.387 60.995 61.300 0.138 0.000 1.180 2 I CB 2.309 40.430 38.000 0.202 0.000 1.340 2 I HN 0.631 nan 8.210 nan 0.000 0.455 3 S N 5.892 121.689 115.700 0.161 0.000 2.566 3 S HA 0.698 5.173 4.470 0.010 0.000 0.298 3 S C -0.835 173.891 174.600 0.210 0.000 1.083 3 S CA -0.587 57.752 58.200 0.231 0.000 0.978 3 S CB 2.030 65.424 63.200 0.324 0.000 1.073 3 S HN 0.208 nan 8.310 nan 0.000 0.491 4 L N 2.190 123.568 121.223 0.259 0.000 2.334 4 L HA 0.652 4.998 4.340 0.010 0.000 0.276 4 L C -0.499 176.532 176.870 0.267 0.000 1.014 4 L CA -0.326 54.685 54.840 0.286 0.000 0.815 4 L CB 1.371 43.626 42.059 0.327 0.000 1.268 4 L HN 0.670 nan 8.230 nan 0.000 0.428 5 I N 2.159 122.892 120.570 0.272 0.000 2.466 5 I HA 0.855 5.031 4.170 0.010 0.000 0.289 5 I C -1.084 175.209 176.117 0.294 0.000 1.026 5 I CA -0.166 61.272 61.300 0.229 0.000 1.078 5 I CB 1.429 39.451 38.000 0.035 0.000 1.249 5 I HN 0.709 nan 8.210 nan 0.000 0.429 6 A N 5.437 128.341 122.820 0.140 0.000 2.594 6 A HA 0.894 5.219 4.320 0.010 0.000 0.295 6 A C -1.547 176.069 177.584 0.052 0.000 1.071 6 A CA -0.463 51.644 52.037 0.116 0.000 0.685 6 A CB 1.620 20.469 19.000 -0.253 0.000 1.285 6 A HN 0.954 nan 8.150 nan 0.000 0.405 7 A N 1.391 124.296 122.820 0.142 0.000 2.288 7 A HA 0.735 5.061 4.320 0.010 0.000 0.320 7 A C -0.807 176.882 177.584 0.176 0.000 1.217 7 A CA -0.306 51.782 52.037 0.085 0.000 0.840 7 A CB 0.160 19.229 19.000 0.114 0.000 1.179 7 A HN 0.848 nan 8.150 nan 0.000 0.504 8 L N 2.320 123.580 121.223 0.061 0.000 2.362 8 L HA 0.708 5.054 4.340 0.010 0.000 0.275 8 L C 0.667 177.674 176.870 0.229 0.000 0.998 8 L CA -0.664 54.275 54.840 0.164 0.000 0.820 8 L CB 1.878 43.978 42.059 0.069 0.000 1.270 8 L HN 0.805 nan 8.230 nan 0.000 0.415 9 A N 2.231 125.257 122.820 0.343 0.000 2.301 9 A HA 0.547 4.872 4.320 0.010 0.000 0.287 9 A C 0.110 177.815 177.584 0.203 0.000 1.274 9 A CA -0.351 51.880 52.037 0.323 0.000 0.865 9 A CB 0.704 19.882 19.000 0.296 0.000 1.324 9 A HN 0.591 nan 8.150 nan 0.000 0.508 10 V N -0.121 119.888 119.914 0.159 0.000 2.788 10 V HA 0.201 4.327 4.120 0.010 0.000 0.307 10 V C 0.031 176.215 176.094 0.148 0.000 1.069 10 V CA 1.132 63.510 62.300 0.129 0.000 1.173 10 V CB -0.298 31.581 31.823 0.093 0.000 0.925 10 V HN 0.948 nan 8.190 nan 0.000 0.492 11 D N 3.310 123.791 120.400 0.134 0.000 3.012 11 D HA -0.235 4.411 4.640 0.010 0.000 0.222 11 D C 0.777 177.228 176.300 0.251 0.000 1.167 11 D CA 1.272 55.362 54.000 0.149 0.000 0.854 11 D CB -1.015 39.877 40.800 0.153 0.000 1.107 11 D HN 1.058 nan 8.370 nan 0.000 0.421 12 R N -2.967 117.686 120.500 0.255 0.000 3.770 12 R HA -0.208 4.138 4.340 0.010 0.000 0.305 12 R C 0.030 176.541 176.300 0.353 0.000 1.184 12 R CA 0.731 57.020 56.100 0.314 0.000 0.823 12 R CB -2.184 28.321 30.300 0.341 0.000 1.285 12 R HN 0.213 nan 8.270 nan 0.000 0.499 13 V N 2.551 122.616 119.914 0.253 0.000 2.655 13 V HA 0.191 4.317 4.120 0.010 0.000 0.300 13 V C 1.101 177.252 176.094 0.096 0.000 1.044 13 V CA 0.703 63.024 62.300 0.034 0.000 1.095 13 V CB 0.513 32.318 31.823 -0.029 0.000 0.952 13 V HN 0.294 nan 8.190 nan 0.000 0.485 14 I N 1.740 122.342 120.570 0.055 0.000 3.294 14 I HA 0.910 5.085 4.170 0.010 0.000 0.311 14 I C 0.622 176.750 176.117 0.019 0.000 1.111 14 I CA -1.146 60.232 61.300 0.129 0.000 0.976 14 I CB 1.735 39.908 38.000 0.289 0.000 1.260 14 I HN 0.591 nan 8.210 nan 0.000 0.474 15 G N 0.821 109.641 108.800 0.034 0.000 2.491 15 G HA2 0.318 4.284 3.960 0.010 0.000 0.238 15 G HA3 0.318 4.284 3.960 0.010 0.000 0.238 15 G C 0.009 174.883 174.900 -0.043 0.000 1.277 15 G CA -0.277 44.793 45.100 -0.050 0.000 0.851 15 G HN 0.927 nan 8.290 nan 0.000 0.573 16 M N 0.316 119.858 119.600 -0.097 0.000 2.925 16 M HA 0.379 4.865 4.480 0.010 0.000 0.249 16 M C 1.551 177.724 176.300 -0.213 0.000 1.439 16 M CA 1.028 56.242 55.300 -0.143 0.000 1.217 16 M CB 0.634 33.150 32.600 -0.140 0.000 1.245 16 M HN 0.654 nan 8.290 nan 0.000 0.552 17 E N -0.052 120.062 120.200 -0.144 0.000 3.297 17 E HA 0.197 4.553 4.350 0.010 0.000 0.232 17 E C -0.362 176.208 176.600 -0.051 0.000 1.143 17 E CA -0.177 56.170 56.400 -0.088 0.000 1.741 17 E CB 0.505 30.155 29.700 -0.084 0.000 1.925 17 E HN 0.481 nan 8.360 nan 0.000 0.924 18 N N 0.957 119.612 118.700 -0.076 0.000 2.503 18 N HA 0.380 5.126 4.740 0.010 0.000 0.267 18 N C -0.533 174.910 175.510 -0.110 0.000 1.214 18 N CA -0.034 52.969 53.050 -0.078 0.000 0.959 18 N CB 1.208 39.646 38.487 -0.081 0.000 1.142 18 N HN 0.272 nan 8.380 nan 0.000 0.455 19 A N 2.089 124.844 122.820 -0.109 0.000 2.561 19 A HA 0.015 4.341 4.320 0.010 0.000 0.234 19 A C 0.439 177.873 177.584 -0.248 0.000 1.055 19 A CA 0.124 52.076 52.037 -0.143 0.000 0.756 19 A CB 0.108 19.044 19.000 -0.108 0.000 0.986 19 A HN 0.550 nan 8.150 nan 0.000 0.505 20 M N 3.106 122.472 119.600 -0.390 0.000 2.243 20 M HA 0.179 4.665 4.480 0.010 0.000 0.341 20 M C -1.810 174.032 176.300 -0.765 0.000 1.130 20 M CA -2.002 52.826 55.300 -0.787 0.000 1.162 20 M CB 0.227 31.941 32.600 -1.476 0.000 1.497 20 M HN 0.449 nan 8.290 nan 0.000 0.456 21 P HA 0.181 nan 4.420 nan 0.000 0.231 21 P C -1.616 175.684 177.300 -0.001 0.000 1.811 21 P CA 0.083 63.036 63.100 -0.246 0.000 1.051 21 P CB -0.730 30.881 31.700 -0.149 0.000 1.951 22 W N 0.088 121.425 121.300 0.062 0.000 2.989 22 W HA 0.526 5.192 4.660 0.011 0.000 0.344 22 W C -1.908 174.646 176.519 0.058 0.000 1.233 22 W CA -1.346 56.080 57.345 0.134 0.000 1.187 22 W CB -0.096 29.410 29.460 0.077 0.000 1.443 22 W HN -0.100 nan 8.180 nan 0.000 0.573 23 N N 1.408 120.334 118.700 0.377 0.000 2.577 23 N HA 0.451 5.197 4.740 0.010 0.000 0.275 23 N C -1.861 173.680 175.510 0.052 0.000 1.091 23 N CA -0.421 52.741 53.050 0.187 0.000 0.843 23 N CB 0.714 39.264 38.487 0.105 0.000 1.295 23 N HN 0.654 nan 8.380 nan 0.000 0.530 24 L N 5.440 126.639 121.223 -0.041 0.000 2.556 24 L HA 0.419 4.765 4.340 0.010 0.000 0.243 24 L C -1.360 175.390 176.870 -0.201 0.000 1.331 24 L CA -1.324 53.362 54.840 -0.256 0.000 0.927 24 L CB 1.784 43.530 42.059 -0.521 0.000 1.219 24 L HN 0.319 nan 8.230 nan 0.000 0.490 25 P HA -0.207 nan 4.420 nan 0.000 0.219 25 P C 1.369 178.618 177.300 -0.085 0.000 1.146 25 P CA 1.273 64.329 63.100 -0.073 0.000 0.808 25 P CB 0.534 32.211 31.700 -0.038 0.000 0.779 26 A N 0.429 123.142 122.820 -0.177 0.000 1.930 26 A HA -0.204 4.122 4.320 0.010 0.000 0.217 26 A C 2.168 179.740 177.584 -0.021 0.000 1.175 26 A CA 2.049 54.017 52.037 -0.115 0.000 0.627 26 A CB -1.576 17.319 19.000 -0.175 0.000 0.815 26 A HN 0.198 nan 8.150 nan 0.000 0.443 27 D N -0.186 120.091 120.400 -0.206 0.000 2.117 27 D HA -0.116 4.530 4.640 0.010 0.000 0.198 27 D C 1.813 178.205 176.300 0.154 0.000 0.982 27 D CA 1.126 55.145 54.000 0.031 0.000 0.828 27 D CB -0.192 40.497 40.800 -0.186 0.000 0.967 27 D HN 0.403 nan 8.370 nan 0.000 0.464 28 L N 0.069 121.319 121.223 0.045 0.000 2.083 28 L HA -0.121 4.224 4.340 0.010 0.000 0.209 28 L C 2.611 179.577 176.870 0.160 0.000 1.083 28 L CA 1.076 55.970 54.840 0.090 0.000 0.752 28 L CB -0.598 41.470 42.059 0.015 0.000 0.899 28 L HN 0.127 nan 8.230 nan 0.000 0.433 29 A N -0.086 122.799 122.820 0.107 0.000 1.902 29 A HA -0.275 4.051 4.320 0.010 0.000 0.217 29 A C 2.166 179.804 177.584 0.089 0.000 1.181 29 A CA 1.600 53.688 52.037 0.086 0.000 0.623 29 A CB -1.028 18.010 19.000 0.063 0.000 0.818 29 A HN 0.724 nan 8.150 nan 0.000 0.443 30 W N -0.181 121.038 121.300 -0.135 0.000 2.358 30 W HA -0.231 4.434 4.660 0.008 0.000 0.303 30 W C 1.859 178.266 176.519 -0.186 0.000 1.208 30 W CA 1.735 58.895 57.345 -0.308 0.000 1.274 30 W CB -0.601 28.445 29.460 -0.691 0.000 1.138 30 W HN 0.400 nan 8.180 nan 0.000 0.515 31 F N 2.296 122.220 119.950 -0.044 0.000 2.102 31 F HA -0.193 4.339 4.527 0.009 0.000 0.298 31 F C 2.679 178.338 175.800 -0.235 0.000 1.105 31 F CA 2.969 60.870 58.000 -0.167 0.000 1.239 31 F CB -0.714 38.284 39.000 -0.003 0.000 0.991 31 F HN -0.208 nan 8.300 nan 0.000 0.474 32 K N 0.349 120.743 120.400 -0.009 0.000 2.057 32 K HA -0.225 4.100 4.320 0.010 0.000 0.206 32 K C 2.501 178.933 176.600 -0.280 0.000 1.050 32 K CA 1.430 57.643 56.287 -0.124 0.000 0.935 32 K CB -0.325 32.189 32.500 0.023 0.000 0.715 32 K HN 0.257 nan 8.250 nan 0.000 0.439 33 R N 0.370 120.707 120.500 -0.271 0.000 2.096 33 R HA -0.055 4.291 4.340 0.010 0.000 0.235 33 R C 1.437 177.468 176.300 -0.448 0.000 1.127 33 R CA 1.513 57.432 56.100 -0.302 0.000 0.968 33 R CB -0.040 30.104 30.300 -0.259 0.000 0.861 33 R HN 0.271 nan 8.270 nan 0.000 0.440 34 N N -0.471 117.828 118.700 -0.668 0.000 2.467 34 N HA -0.053 4.693 4.740 0.010 0.000 0.184 34 N C 0.808 175.868 175.510 -0.750 0.000 1.106 34 N CA 1.386 53.946 53.050 -0.818 0.000 0.892 34 N CB 0.756 38.474 38.487 -1.280 0.000 0.969 34 N HN 0.424 nan 8.380 nan 0.000 0.454 35 T N -2.768 111.372 114.554 -0.690 0.000 2.959 35 T HA 0.194 4.549 4.350 0.010 0.000 0.254 35 T C 0.650 175.115 174.700 -0.393 0.000 1.003 35 T CA -0.366 61.366 62.100 -0.613 0.000 0.950 35 T CB 0.207 68.567 68.868 -0.845 0.000 1.090 35 T HN -0.137 nan 8.240 nan 0.000 0.503 36 L N 3.127 124.152 121.223 -0.329 0.000 2.485 36 L HA 0.242 4.587 4.340 0.010 0.000 0.275 36 L C 0.136 176.899 176.870 -0.178 0.000 1.207 36 L CA 1.141 55.853 54.840 -0.213 0.000 0.855 36 L CB -0.271 41.685 42.059 -0.171 0.000 1.114 36 L HN 0.297 nan 8.230 nan 0.000 0.485 37 D N 1.253 121.573 120.400 -0.134 0.000 3.076 37 D HA -0.209 4.437 4.640 0.010 0.000 0.218 37 D C -0.308 175.923 176.300 -0.116 0.000 1.156 37 D CA 1.044 54.979 54.000 -0.108 0.000 0.921 37 D CB -0.859 39.883 40.800 -0.097 0.000 1.113 37 D HN 0.605 nan 8.370 nan 0.000 0.418 38 K N 0.191 120.505 120.400 -0.144 0.000 2.385 38 K HA 0.526 4.852 4.320 0.010 0.000 0.248 38 K C -2.639 173.881 176.600 -0.133 0.000 0.955 38 K CA -1.717 54.486 56.287 -0.140 0.000 0.816 38 K CB 2.559 34.952 32.500 -0.179 0.000 1.250 38 K HN -0.197 nan 8.250 nan 0.000 0.434 39 P HA 0.055 nan 4.420 nan 0.000 0.275 39 P C -0.707 176.513 177.300 -0.133 0.000 1.227 39 P CA -0.498 62.536 63.100 -0.110 0.000 0.781 39 P CB 0.862 32.508 31.700 -0.089 0.000 0.906 40 V N 1.239 121.075 119.914 -0.130 0.000 2.555 40 V HA 0.604 4.729 4.120 0.010 0.000 0.302 40 V C -0.248 175.759 176.094 -0.145 0.000 1.038 40 V CA -0.879 61.343 62.300 -0.130 0.000 0.887 40 V CB 1.568 33.341 31.823 -0.083 0.000 0.991 40 V HN 0.305 nan 8.190 nan 0.000 0.434 41 I N 6.467 126.925 120.570 -0.186 0.000 2.378 41 I HA 0.634 4.810 4.170 0.010 0.000 0.291 41 I C 0.060 176.058 176.117 -0.197 0.000 0.992 41 I CA -0.461 60.697 61.300 -0.236 0.000 1.154 41 I CB 1.713 39.464 38.000 -0.414 0.000 1.315 41 I HN 0.863 nan 8.210 nan 0.000 0.448 42 M N 4.345 123.856 119.600 -0.148 0.000 2.631 42 M HA 0.807 5.293 4.480 0.010 0.000 0.288 42 M C -0.459 175.803 176.300 -0.063 0.000 1.260 42 M CA -0.642 54.605 55.300 -0.088 0.000 0.842 42 M CB 2.072 34.667 32.600 -0.008 0.000 1.743 42 M HN 0.459 nan 8.290 nan 0.000 0.461 43 G N 0.576 109.364 108.800 -0.019 0.000 2.535 43 G HA2 0.433 4.399 3.960 0.010 0.000 0.303 43 G HA3 0.433 4.399 3.960 0.010 0.000 0.303 43 G C 0.122 175.059 174.900 0.062 0.000 1.237 43 G CA -0.565 44.551 45.100 0.027 0.000 0.986 43 G HN 0.990 nan 8.290 nan 0.000 0.494 44 R N -1.381 119.138 120.500 0.032 0.000 2.115 44 R HA -0.005 4.341 4.340 0.010 0.000 0.226 44 R C 2.063 178.395 176.300 0.053 0.000 1.100 44 R CA 1.725 57.871 56.100 0.077 0.000 0.980 44 R CB -0.632 29.676 30.300 0.013 0.000 0.875 44 R HN 0.750 nan 8.270 nan 0.000 0.445 45 H N -1.131 118.018 119.070 0.131 0.000 2.357 45 H HA -0.007 4.555 4.556 0.010 0.000 0.301 45 H C 1.731 177.094 175.328 0.058 0.000 1.082 45 H CA 2.047 58.143 56.048 0.079 0.000 1.342 45 H CB -0.078 29.708 29.762 0.040 0.000 1.389 45 H HN 0.170 nan 8.280 nan 0.000 0.511 46 T N 0.865 115.522 114.554 0.171 0.000 2.737 46 T HA -0.214 4.142 4.350 0.010 0.000 0.265 46 T C 1.770 176.539 174.700 0.115 0.000 1.038 46 T CA 1.164 63.323 62.100 0.098 0.000 1.144 46 T CB -0.425 68.479 68.868 0.059 0.000 0.866 46 T HN 0.558 nan 8.240 nan 0.000 0.434 47 W N 2.311 123.593 121.300 -0.032 0.000 2.302 47 W HA -0.229 4.437 4.660 0.010 0.000 0.320 47 W C 1.776 178.293 176.519 -0.003 0.000 1.241 47 W CA 1.641 58.961 57.345 -0.041 0.000 1.264 47 W CB -0.254 29.165 29.460 -0.069 0.000 1.154 47 W HN 0.401 nan 8.180 nan 0.000 0.483 48 E N 0.130 120.223 120.200 -0.177 0.000 2.110 48 E HA -0.184 4.172 4.350 0.010 0.000 0.193 48 E C 2.332 178.790 176.600 -0.237 0.000 0.988 48 E CA 1.812 58.042 56.400 -0.284 0.000 0.804 48 E CB -0.372 29.296 29.700 -0.052 0.000 0.745 48 E HN 0.137 nan 8.360 nan 0.000 0.458 49 S N 0.548 116.169 115.700 -0.131 0.000 2.387 49 S HA -0.049 4.426 4.470 0.010 0.000 0.226 49 S C 1.987 176.496 174.600 -0.151 0.000 1.026 49 S CA 0.524 58.659 58.200 -0.109 0.000 0.972 49 S CB -0.044 63.123 63.200 -0.054 0.000 0.814 49 S HN 0.190 nan 8.310 nan 0.000 0.477 50 I N 0.862 121.322 120.570 -0.182 0.000 2.226 50 I HA -0.092 4.084 4.170 0.010 0.000 0.245 50 I C 2.149 178.109 176.117 -0.262 0.000 1.100 50 I CA 1.103 62.287 61.300 -0.192 0.000 1.374 50 I CB -0.586 37.337 38.000 -0.128 0.000 1.057 50 I HN 0.490 nan 8.210 nan 0.000 0.413 51 G N 1.533 110.068 108.800 -0.442 0.000 2.176 51 G HA2 -0.287 3.679 3.960 0.010 0.000 0.253 51 G HA3 -0.287 3.679 3.960 0.010 0.000 0.253 51 G C 0.389 175.031 174.900 -0.430 0.000 0.979 51 G CA 0.379 45.227 45.100 -0.421 0.000 0.641 51 G HN 0.630 nan 8.290 nan 0.000 0.530 52 R N -1.774 118.448 120.500 -0.464 0.000 2.753 52 R HA 0.560 4.906 4.340 0.010 0.000 0.272 52 R C -3.504 172.795 176.300 -0.001 0.000 1.034 52 R CA -1.663 54.315 56.100 -0.203 0.000 0.869 52 R CB 0.115 30.369 30.300 -0.077 0.000 1.264 52 R HN 0.034 nan 8.270 nan 0.000 0.481 53 P HA 0.070 nan 4.420 nan 0.000 0.268 53 P C -0.598 176.792 177.300 0.150 0.000 1.205 53 P CA -0.198 63.086 63.100 0.306 0.000 0.771 53 P CB 0.457 32.284 31.700 0.212 0.000 0.858 54 L N 5.594 126.903 121.223 0.142 0.000 2.361 54 L HA 0.261 4.607 4.340 0.010 0.000 0.278 54 L C -1.841 175.061 176.870 0.054 0.000 1.113 54 L CA -1.889 53.011 54.840 0.099 0.000 0.849 54 L CB 0.236 42.373 42.059 0.131 0.000 1.155 54 L HN 0.233 nan 8.230 nan 0.000 0.452 55 P HA 0.110 nan 4.420 nan 0.000 0.271 55 P C 0.732 178.027 177.300 -0.007 0.000 1.218 55 P CA 0.149 63.259 63.100 0.015 0.000 0.780 55 P CB 0.975 32.682 31.700 0.013 0.000 0.901 56 G N 1.184 109.973 108.800 -0.019 0.000 2.148 56 G HA2 -0.257 3.709 3.960 0.010 0.000 0.254 56 G HA3 -0.257 3.709 3.960 0.010 0.000 0.254 56 G C 0.051 174.917 174.900 -0.057 0.000 0.981 56 G CA -0.143 44.934 45.100 -0.038 0.000 0.670 56 G HN 0.641 nan 8.290 nan 0.000 0.528 57 R N -0.574 119.896 120.500 -0.051 0.000 2.651 57 R HA 0.481 4.827 4.340 0.010 0.000 0.278 57 R C -0.080 176.183 176.300 -0.062 0.000 1.010 57 R CA -0.940 55.117 56.100 -0.071 0.000 0.896 57 R CB 1.527 31.777 30.300 -0.082 0.000 1.211 57 R HN 0.141 nan 8.270 nan 0.000 0.456 58 K N 2.300 122.656 120.400 -0.074 0.000 2.412 58 K HA 0.071 4.397 4.320 0.010 0.000 0.284 58 K C -0.724 175.815 176.600 -0.102 0.000 1.046 58 K CA 0.228 56.467 56.287 -0.081 0.000 0.999 58 K CB 0.382 32.835 32.500 -0.079 0.000 0.941 58 K HN 0.530 nan 8.250 nan 0.000 0.474 59 N N 5.388 124.015 118.700 -0.121 0.000 2.422 59 N HA 0.259 5.005 4.740 0.010 0.000 0.266 59 N C -0.806 174.544 175.510 -0.267 0.000 1.007 59 N CA -0.402 52.552 53.050 -0.160 0.000 0.941 59 N CB 1.094 39.496 38.487 -0.142 0.000 1.115 59 N HN 0.407 nan 8.380 nan 0.000 0.492 60 I N 3.625 124.037 120.570 -0.264 0.000 2.418 60 I HA 0.349 4.525 4.170 0.010 0.000 0.287 60 I C -0.767 175.133 176.117 -0.362 0.000 1.008 60 I CA -0.785 60.332 61.300 -0.305 0.000 1.104 60 I CB 1.550 39.440 38.000 -0.184 0.000 1.264 60 I HN 0.242 nan 8.210 nan 0.000 0.438 61 I N 7.014 127.253 120.570 -0.551 0.000 2.362 61 I HA 0.336 4.512 4.170 0.010 0.000 0.289 61 I C -0.251 175.725 176.117 -0.235 0.000 0.994 61 I CA -0.934 60.043 61.300 -0.539 0.000 1.158 61 I CB 1.563 38.864 38.000 -1.165 0.000 1.315 61 I HN 0.461 nan 8.210 nan 0.000 0.451 62 L N 5.809 126.985 121.223 -0.078 0.000 2.257 62 L HA 0.588 4.934 4.340 0.010 0.000 0.290 62 L C -0.281 176.635 176.870 0.076 0.000 1.044 62 L CA 0.206 55.070 54.840 0.040 0.000 0.810 62 L CB 0.946 43.066 42.059 0.101 0.000 1.193 62 L HN 0.754 nan 8.230 nan 0.000 0.425 63 S N 1.557 117.327 115.700 0.116 0.000 2.543 63 S HA 0.229 4.704 4.470 0.010 0.000 0.271 63 S C 0.622 175.276 174.600 0.090 0.000 1.148 63 S CA -0.083 58.191 58.200 0.122 0.000 0.914 63 S CB 1.818 65.151 63.200 0.222 0.000 1.096 63 S HN 0.762 nan 8.310 nan 0.000 0.471 64 S N 2.806 118.539 115.700 0.056 0.000 2.515 64 S HA 0.098 4.574 4.470 0.010 0.000 0.231 64 S C 0.457 175.064 174.600 0.012 0.000 0.987 64 S CA 0.239 58.459 58.200 0.034 0.000 0.936 64 S CB -0.200 63.015 63.200 0.026 0.000 0.766 64 S HN 0.670 nan 8.310 nan 0.000 0.528 65 Q N 1.991 121.792 119.800 0.001 0.000 2.214 65 Q HA 0.542 4.888 4.340 0.010 0.000 0.251 65 Q C -2.754 173.170 176.000 -0.126 0.000 0.936 65 Q CA -2.584 53.188 55.803 -0.051 0.000 0.894 65 Q CB 0.109 28.816 28.738 -0.052 0.000 1.252 65 Q HN 0.153 nan 8.270 nan 0.000 0.448 66 P HA 0.016 nan 4.420 nan 0.000 0.266 66 P C 0.042 176.970 177.300 -0.620 0.000 1.193 66 P CA 0.124 63.051 63.100 -0.288 0.000 0.770 66 P CB 0.356 31.922 31.700 -0.225 0.000 0.836 67 G N 0.663 108.856 108.800 -1.013 0.000 2.544 67 G HA2 0.373 4.339 3.960 0.010 0.000 0.242 67 G HA3 0.373 4.339 3.960 0.010 0.000 0.242 67 G C 0.343 174.518 174.900 -1.209 0.000 1.247 67 G CA -0.142 43.552 45.100 -2.344 0.000 0.840 67 G HN 0.570 nan 8.290 nan 0.000 0.578 68 T N -2.320 111.651 114.554 -0.972 0.000 3.337 68 T HA 0.309 4.664 4.350 0.010 0.000 0.299 68 T C -0.328 174.411 174.700 0.065 0.000 0.998 68 T CA -0.296 61.648 62.100 -0.260 0.000 0.948 68 T CB 0.537 69.336 68.868 -0.115 0.000 1.170 68 T HN 0.429 nan 8.240 nan 0.000 0.508 69 D N 1.891 122.391 120.400 0.167 0.000 2.419 69 D HA 0.133 4.779 4.640 0.010 0.000 0.219 69 D C -0.484 176.027 176.300 0.351 0.000 1.349 69 D CA -0.249 53.960 54.000 0.348 0.000 0.964 69 D CB 1.559 42.693 40.800 0.556 0.000 1.463 69 D HN 0.240 nan 8.370 nan 0.000 0.573 70 D N 1.896 122.412 120.400 0.193 0.000 2.378 70 D HA -0.073 4.572 4.640 0.010 0.000 0.227 70 D C 1.242 177.611 176.300 0.115 0.000 1.012 70 D CA 0.370 54.463 54.000 0.155 0.000 0.905 70 D CB 0.029 40.880 40.800 0.084 0.000 0.895 70 D HN 0.250 nan 8.370 nan 0.000 0.532 71 R N -0.048 120.523 120.500 0.118 0.000 2.280 71 R HA 0.107 4.453 4.340 0.010 0.000 0.207 71 R C 0.665 176.962 176.300 -0.005 0.000 1.043 71 R CA 0.671 56.814 56.100 0.072 0.000 1.006 71 R CB 0.096 30.468 30.300 0.121 0.000 0.885 71 R HN 0.329 nan 8.270 nan 0.000 0.467 72 V N -3.780 116.081 119.914 -0.088 0.000 3.126 72 V HA 0.499 4.625 4.120 0.010 0.000 0.314 72 V C -0.270 175.621 176.094 -0.338 0.000 1.138 72 V CA -0.985 61.122 62.300 -0.322 0.000 1.034 72 V CB 2.179 33.580 31.823 -0.703 0.000 1.075 72 V HN -0.214 nan 8.190 nan 0.000 0.442 73 T N 1.953 116.258 114.554 -0.415 0.000 2.799 73 T HA 0.523 4.879 4.350 0.010 0.000 0.286 73 T C -1.143 173.267 174.700 -0.484 0.000 0.973 73 T CA 0.337 62.265 62.100 -0.287 0.000 1.035 73 T CB 0.566 69.331 68.868 -0.172 0.000 0.932 73 T HN 0.690 nan 8.240 nan 0.000 0.469 74 W N 3.172 124.388 121.300 -0.141 0.000 2.529 74 W HA 0.606 5.272 4.660 0.010 0.000 0.321 74 W C -0.219 176.250 176.519 -0.084 0.000 1.047 74 W CA -0.739 56.523 57.345 -0.139 0.000 1.216 74 W CB 1.158 30.534 29.460 -0.140 0.000 1.357 74 W HN 0.551 nan 8.180 nan 0.000 0.489 75 V N -0.022 119.963 119.914 0.120 0.000 3.102 75 V HA 0.586 4.712 4.120 0.010 0.000 0.312 75 V C -0.021 176.130 176.094 0.094 0.000 1.135 75 V CA -1.382 60.968 62.300 0.084 0.000 1.022 75 V CB 2.505 34.354 31.823 0.043 0.000 1.056 75 V HN 0.671 nan 8.190 nan 0.000 0.436 76 K N 0.918 121.361 120.400 0.071 0.000 2.402 76 K HA 0.374 4.700 4.320 0.010 0.000 0.204 76 K C 0.326 176.956 176.600 0.050 0.000 1.056 76 K CA 0.637 56.961 56.287 0.061 0.000 1.069 76 K CB 0.960 33.486 32.500 0.043 0.000 0.888 76 K HN 0.956 nan 8.250 nan 0.000 0.546 77 S N -1.592 114.138 115.700 0.051 0.000 2.618 77 S HA 0.258 4.733 4.470 0.010 0.000 0.277 77 S C 1.024 175.655 174.600 0.052 0.000 1.138 77 S CA -0.927 57.294 58.200 0.035 0.000 0.844 77 S CB 1.660 64.869 63.200 0.015 0.000 1.127 77 S HN -0.205 nan 8.310 nan 0.000 0.474 78 V N 1.237 121.149 119.914 -0.003 0.000 2.255 78 V HA -0.188 3.938 4.120 0.010 0.000 0.247 78 V C 2.061 178.173 176.094 0.031 0.000 1.051 78 V CA 2.456 64.724 62.300 -0.053 0.000 1.018 78 V CB -0.894 30.719 31.823 -0.351 0.000 0.641 78 V HN 0.908 nan 8.190 nan 0.000 0.445 79 D N -0.461 119.938 120.400 -0.002 0.000 2.178 79 D HA -0.143 4.503 4.640 0.010 0.000 0.201 79 D C 2.222 178.551 176.300 0.048 0.000 0.980 79 D CA 1.080 55.094 54.000 0.023 0.000 0.842 79 D CB -0.150 40.654 40.800 0.006 0.000 0.948 79 D HN 0.584 nan 8.370 nan 0.000 0.472 80 E N 0.612 120.840 120.200 0.047 0.000 2.072 80 E HA -0.090 4.266 4.350 0.010 0.000 0.191 80 E C 2.142 178.778 176.600 0.061 0.000 0.985 80 E CA 0.886 57.314 56.400 0.047 0.000 0.801 80 E CB -0.024 29.701 29.700 0.041 0.000 0.750 80 E HN 0.179 nan 8.360 nan 0.000 0.452 81 A N 1.175 124.056 122.820 0.101 0.000 1.908 81 A HA -0.202 4.124 4.320 0.010 0.000 0.218 81 A C 2.166 179.812 177.584 0.103 0.000 1.181 81 A CA 1.264 53.368 52.037 0.112 0.000 0.627 81 A CB -0.599 18.542 19.000 0.236 0.000 0.818 81 A HN 0.155 nan 8.150 nan 0.000 0.445 82 I N -0.522 120.139 120.570 0.151 0.000 2.315 82 I HA -0.213 3.963 4.170 0.010 0.000 0.248 82 I C 2.887 179.041 176.117 0.062 0.000 1.117 82 I CA 0.886 62.263 61.300 0.128 0.000 1.404 82 I CB -0.195 37.898 38.000 0.156 0.000 1.071 82 I HN 0.352 nan 8.210 nan 0.000 0.419 83 A N 0.624 123.474 122.820 0.051 0.000 1.930 83 A HA -0.096 4.230 4.320 0.010 0.000 0.217 83 A C 2.493 180.085 177.584 0.014 0.000 1.175 83 A CA 1.549 53.603 52.037 0.028 0.000 0.627 83 A CB -0.743 18.271 19.000 0.024 0.000 0.815 83 A HN 0.401 nan 8.150 nan 0.000 0.443 84 A N -1.273 121.553 122.820 0.009 0.000 2.125 84 A HA -0.123 4.203 4.320 0.010 0.000 0.219 84 A C 2.089 179.660 177.584 -0.022 0.000 1.156 84 A CA 1.531 53.562 52.037 -0.010 0.000 0.671 84 A CB -1.068 17.917 19.000 -0.024 0.000 0.794 84 A HN 0.594 nan 8.150 nan 0.000 0.459 85 C N -1.849 117.442 119.300 -0.014 0.000 2.464 85 C HA 0.407 4.873 4.460 0.010 0.000 0.278 85 C C 1.971 176.950 174.990 -0.019 0.000 1.375 85 C CA 0.252 59.254 59.018 -0.025 0.000 1.761 85 C CB -1.533 26.195 27.740 -0.019 0.000 1.944 85 C HN 1.044 nan 8.230 nan 0.000 0.509 86 G N 0.760 109.556 108.800 -0.007 0.000 2.569 86 G HA2 -0.250 3.715 3.960 0.010 0.000 0.259 86 G HA3 -0.250 3.715 3.960 0.010 0.000 0.259 86 G C -0.523 174.374 174.900 -0.004 0.000 1.263 86 G CA 0.381 45.478 45.100 -0.006 0.000 0.928 86 G HN 0.401 nan 8.290 nan 0.000 0.572 87 D N 0.843 121.239 120.400 -0.007 0.000 2.500 87 D HA 0.482 5.128 4.640 0.010 0.000 0.219 87 D C 0.608 176.902 176.300 -0.010 0.000 1.137 87 D CA 0.406 54.403 54.000 -0.004 0.000 0.946 87 D CB 0.213 41.011 40.800 -0.004 0.000 1.022 87 D HN 1.143 nan 8.370 nan 0.000 0.518 88 V N 1.697 121.604 119.914 -0.011 0.000 3.046 88 V HA 0.646 4.772 4.120 0.010 0.000 0.316 88 V C -1.712 174.374 176.094 -0.013 0.000 1.104 88 V CA -1.548 60.740 62.300 -0.019 0.000 1.006 88 V CB 1.318 33.122 31.823 -0.032 0.000 1.058 88 V HN 0.070 nan 8.190 nan 0.000 0.440 89 P HA 0.132 nan 4.420 nan 0.000 0.219 89 P C 0.037 177.335 177.300 -0.004 0.000 1.150 89 P CA 0.986 64.079 63.100 -0.010 0.000 0.814 89 P CB 0.319 32.009 31.700 -0.016 0.000 0.787 90 E N -0.576 119.613 120.200 -0.018 0.000 2.304 90 E HA 0.407 4.762 4.350 0.010 0.000 0.277 90 E C -1.315 175.263 176.600 -0.037 0.000 0.898 90 E CA -0.584 55.809 56.400 -0.011 0.000 0.764 90 E CB 1.346 31.037 29.700 -0.014 0.000 1.216 90 E HN -0.137 nan 8.360 nan 0.000 0.419 91 I N 4.150 124.708 120.570 -0.021 0.000 2.359 91 I HA 0.313 4.489 4.170 0.010 0.000 0.294 91 I C -0.297 175.777 176.117 -0.072 0.000 0.987 91 I CA -0.832 60.436 61.300 -0.053 0.000 1.225 91 I CB 1.300 39.284 38.000 -0.027 0.000 1.366 91 I HN 0.427 nan 8.210 nan 0.000 0.466 92 M N 6.686 126.208 119.600 -0.129 0.000 2.101 92 M HA 0.346 4.832 4.480 0.010 0.000 0.340 92 M C -0.664 175.556 176.300 -0.133 0.000 1.057 92 M CA -0.732 54.481 55.300 -0.144 0.000 0.984 92 M CB 1.289 33.741 32.600 -0.247 0.000 1.560 92 M HN 0.141 nan 8.290 nan 0.000 0.435 93 V N 5.992 125.858 119.914 -0.079 0.000 2.383 93 V HA 0.309 4.435 4.120 0.010 0.000 0.275 93 V C 1.143 177.304 176.094 0.112 0.000 1.036 93 V CA -0.241 61.985 62.300 -0.124 0.000 0.889 93 V CB 1.062 32.781 31.823 -0.173 0.000 0.985 93 V HN 0.866 nan 8.190 nan 0.000 0.459 94 I N 2.096 122.706 120.570 0.067 0.000 4.018 94 I HA 0.761 4.937 4.170 0.010 0.000 0.337 94 I C 0.741 176.927 176.117 0.114 0.000 1.327 94 I CA 0.244 61.686 61.300 0.237 0.000 1.100 94 I CB 0.210 38.400 38.000 0.317 0.000 1.025 94 I HN 0.743 nan 8.210 nan 0.000 0.396 95 G N 0.421 109.024 108.800 -0.328 0.000 2.462 95 G HA2 0.186 4.152 3.960 0.010 0.000 0.685 95 G HA3 0.186 4.152 3.960 0.010 0.000 0.685 95 G C -0.230 174.445 174.900 -0.375 0.000 1.295 95 G CA -0.599 43.951 45.100 -0.917 0.000 0.941 95 G HN 0.536 nan 8.290 nan 0.000 0.554 96 G N -1.052 107.599 108.800 -0.249 0.000 2.714 96 G HA2 0.630 4.596 3.960 0.010 0.000 0.197 96 G HA3 0.630 4.596 3.960 0.010 0.000 0.197 96 G C 1.554 176.270 174.900 -0.306 0.000 1.449 96 G CA 0.867 45.813 45.100 -0.257 0.000 1.065 96 G HN 1.866 nan 8.290 nan 0.000 0.575 97 G N -0.485 108.317 108.800 0.003 0.000 2.418 97 G HA2 -0.168 3.798 3.960 0.010 0.000 0.217 97 G HA3 -0.168 3.798 3.960 0.010 0.000 0.217 97 G C 1.883 176.840 174.900 0.096 0.000 1.158 97 G CA 1.135 46.324 45.100 0.149 0.000 0.771 97 G HN 0.407 nan 8.290 nan 0.000 0.545 98 R N 0.693 121.233 120.500 0.066 0.000 2.096 98 R HA 0.011 4.357 4.340 0.010 0.000 0.235 98 R C 2.625 178.982 176.300 0.095 0.000 1.127 98 R CA 1.157 57.305 56.100 0.080 0.000 0.968 98 R CB -1.136 29.216 30.300 0.087 0.000 0.861 98 R HN 0.262 nan 8.270 nan 0.000 0.440 99 V N 0.613 120.566 119.914 0.065 0.000 2.295 99 V HA -0.266 3.860 4.120 0.010 0.000 0.246 99 V C 2.064 178.311 176.094 0.255 0.000 1.049 99 V CA 1.821 64.211 62.300 0.150 0.000 1.024 99 V CB -0.707 31.121 31.823 0.009 0.000 0.648 99 V HN 0.186 nan 8.190 nan 0.000 0.447 100 Y N 0.979 121.373 120.300 0.156 0.000 2.128 100 Y HA -0.225 4.331 4.550 0.009 0.000 0.284 100 Y C 2.553 178.467 175.900 0.023 0.000 1.154 100 Y CA 1.468 59.609 58.100 0.068 0.000 1.149 100 Y CB -0.871 37.515 38.460 -0.124 0.000 0.976 100 Y HN 0.376 nan 8.280 nan 0.000 0.505 101 E N -0.268 120.028 120.200 0.160 0.000 2.118 101 E HA -0.256 4.100 4.350 0.010 0.000 0.195 101 E C 2.136 178.781 176.600 0.075 0.000 0.992 101 E CA 1.408 57.855 56.400 0.078 0.000 0.804 101 E CB -0.247 29.489 29.700 0.060 0.000 0.741 101 E HN 0.602 nan 8.360 nan 0.000 0.458 102 Q N -0.626 119.223 119.800 0.082 0.000 2.119 102 Q HA -0.115 4.231 4.340 0.010 0.000 0.201 102 Q C 1.543 177.438 176.000 -0.175 0.000 0.972 102 Q CA 1.174 56.937 55.803 -0.066 0.000 0.847 102 Q CB 0.037 28.704 28.738 -0.119 0.000 0.903 102 Q HN 0.278 nan 8.270 nan 0.000 0.433 103 F N -0.499 119.505 119.950 0.090 0.000 2.656 103 F HA 0.068 4.601 4.527 0.010 0.000 0.291 103 F C 1.812 177.692 175.800 0.134 0.000 1.122 103 F CA -0.033 58.033 58.000 0.110 0.000 1.427 103 F CB 0.099 39.175 39.000 0.127 0.000 1.125 103 F HN 0.022 nan 8.300 nan 0.000 0.583 104 L N 1.233 122.617 121.223 0.270 0.000 2.043 104 L HA -0.182 4.164 4.340 0.010 0.000 0.212 104 L C -0.613 176.410 176.870 0.255 0.000 1.075 104 L CA 2.061 57.046 54.840 0.242 0.000 0.752 104 L CB -1.331 40.813 42.059 0.141 0.000 0.891 104 L HN 0.045 nan 8.230 nan 0.000 0.432 105 P HA -0.171 nan 4.420 nan 0.000 0.219 105 P C 1.058 178.438 177.300 0.134 0.000 1.146 105 P CA 1.459 64.642 63.100 0.139 0.000 0.808 105 P CB 0.051 31.793 31.700 0.070 0.000 0.779 106 K N -1.291 119.197 120.400 0.147 0.000 2.426 106 K HA 0.202 4.528 4.320 0.010 0.000 0.193 106 K C 0.755 177.473 176.600 0.195 0.000 1.028 106 K CA -0.144 56.232 56.287 0.147 0.000 1.047 106 K CB 0.112 32.700 32.500 0.146 0.000 0.821 106 K HN 0.068 nan 8.250 nan 0.000 0.513 107 A N 0.793 123.773 122.820 0.267 0.000 2.310 107 A HA 0.175 4.501 4.320 0.010 0.000 0.299 107 A C 0.436 178.211 177.584 0.317 0.000 1.147 107 A CA -0.455 51.772 52.037 0.316 0.000 0.818 107 A CB 0.661 19.893 19.000 0.387 0.000 1.096 107 A HN 0.067 nan 8.150 nan 0.000 0.495 108 Q N 0.175 120.130 119.800 0.258 0.000 2.281 108 Q HA 0.177 4.523 4.340 0.010 0.000 0.215 108 Q C -0.052 176.151 176.000 0.340 0.000 0.867 108 Q CA 0.568 56.481 55.803 0.184 0.000 0.940 108 Q CB 0.664 29.451 28.738 0.083 0.000 1.111 108 Q HN 0.728 nan 8.270 nan 0.000 0.513 109 K N 0.429 121.074 120.400 0.408 0.000 2.523 109 K HA 0.506 4.831 4.320 0.010 0.000 0.257 109 K C -1.671 175.026 176.600 0.161 0.000 0.932 109 K CA -0.409 56.050 56.287 0.286 0.000 0.812 109 K CB 1.555 34.106 32.500 0.086 0.000 1.326 109 K HN -0.067 nan 8.250 nan 0.000 0.433 110 L N 4.003 125.192 121.223 -0.058 0.000 2.362 110 L HA 0.477 4.823 4.340 0.010 0.000 0.275 110 L C -1.339 175.442 176.870 -0.149 0.000 0.998 110 L CA -1.045 53.694 54.840 -0.168 0.000 0.820 110 L CB 1.367 43.100 42.059 -0.544 0.000 1.270 110 L HN 0.602 nan 8.230 nan 0.000 0.415 111 Y N 4.083 124.368 120.300 -0.025 0.000 2.369 111 Y HA 0.559 5.114 4.550 0.009 0.000 0.337 111 Y C -0.182 175.767 175.900 0.081 0.000 0.961 111 Y CA -0.466 57.713 58.100 0.132 0.000 1.186 111 Y CB 1.201 39.731 38.460 0.116 0.000 1.139 111 Y HN 0.324 nan 8.280 nan 0.000 0.494 112 L N 3.256 124.553 121.223 0.123 0.000 2.346 112 L HA 0.612 4.958 4.340 0.010 0.000 0.276 112 L C -0.355 176.408 176.870 -0.177 0.000 1.006 112 L CA -0.708 54.000 54.840 -0.220 0.000 0.817 112 L CB 2.255 43.966 42.059 -0.579 0.000 1.272 112 L HN 0.481 nan 8.230 nan 0.000 0.421 113 T N 1.213 115.655 114.554 -0.186 0.000 2.772 113 T HA 0.344 4.700 4.350 0.010 0.000 0.288 113 T C -0.412 174.099 174.700 -0.314 0.000 0.994 113 T CA -0.517 61.474 62.100 -0.181 0.000 0.951 113 T CB 0.164 69.005 68.868 -0.045 0.000 0.933 113 T HN 0.293 nan 8.240 nan 0.000 0.447 114 H N 3.788 122.800 119.070 -0.098 0.000 2.705 114 H HA 0.360 4.922 4.556 0.009 0.000 0.291 114 H C -0.023 175.242 175.328 -0.105 0.000 1.085 114 H CA -0.329 55.675 56.048 -0.072 0.000 1.357 114 H CB 0.565 30.306 29.762 -0.034 0.000 1.419 114 H HN 0.488 nan 8.280 nan 0.000 0.462 115 I N 3.079 123.626 120.570 -0.039 0.000 2.359 115 I HA 0.022 4.198 4.170 0.010 0.000 0.294 115 I C 0.480 176.598 176.117 0.001 0.000 0.987 115 I CA -0.517 60.709 61.300 -0.124 0.000 1.225 115 I CB 1.338 39.044 38.000 -0.489 0.000 1.366 115 I HN 0.380 nan 8.210 nan 0.000 0.466 116 D N 7.366 127.793 120.400 0.044 0.000 2.688 116 D HA 0.323 4.969 4.640 0.010 0.000 0.228 116 D C -0.171 176.199 176.300 0.116 0.000 1.116 116 D CA 0.205 54.267 54.000 0.103 0.000 1.023 116 D CB 0.571 41.456 40.800 0.142 0.000 1.100 116 D HN 0.522 nan 8.370 nan 0.000 0.487 117 A N 1.630 124.473 122.820 0.039 0.000 2.359 117 A HA 0.317 4.643 4.320 0.010 0.000 0.303 117 A C -0.030 177.597 177.584 0.071 0.000 1.066 117 A CA -0.797 51.219 52.037 -0.035 0.000 0.730 117 A CB 1.608 20.420 19.000 -0.313 0.000 1.211 117 A HN 0.012 nan 8.150 nan 0.000 0.439 118 E N 2.248 122.500 120.200 0.087 0.000 1.941 118 E HA 0.314 4.670 4.350 0.010 0.000 0.275 118 E C -0.848 175.779 176.600 0.046 0.000 1.113 118 E CA -0.002 56.441 56.400 0.073 0.000 0.878 118 E CB 1.097 30.841 29.700 0.074 0.000 1.070 118 E HN 0.315 nan 8.360 nan 0.000 0.399 119 V N 3.271 123.201 119.914 0.026 0.000 2.417 119 V HA 0.148 4.274 4.120 0.010 0.000 0.291 119 V C 0.477 176.555 176.094 -0.027 0.000 1.024 119 V CA -0.800 61.482 62.300 -0.030 0.000 0.861 119 V CB 1.900 33.660 31.823 -0.105 0.000 0.985 119 V HN 0.461 nan 8.190 nan 0.000 0.436 120 E N 2.680 122.860 120.200 -0.034 0.000 2.313 120 E HA 0.621 4.977 4.350 0.010 0.000 0.276 120 E C 0.292 176.858 176.600 -0.056 0.000 1.031 120 E CA 0.098 56.484 56.400 -0.025 0.000 0.857 120 E CB 1.760 31.451 29.700 -0.015 0.000 1.040 120 E HN 0.956 nan 8.360 nan 0.000 0.408 121 G N 1.854 110.622 108.800 -0.054 0.000 2.340 121 G HA2 0.010 3.976 3.960 0.010 0.000 0.298 121 G HA3 0.010 3.976 3.960 0.010 0.000 0.298 121 G C -0.693 174.126 174.900 -0.135 0.000 1.498 121 G CA -0.646 44.395 45.100 -0.098 0.000 0.847 121 G HN 0.457 nan 8.290 nan 0.000 0.594 122 D N -0.060 120.267 120.400 -0.121 0.000 2.398 122 D HA 0.122 4.767 4.640 0.010 0.000 0.210 122 D C 0.656 176.855 176.300 -0.169 0.000 1.094 122 D CA 0.597 54.564 54.000 -0.054 0.000 0.839 122 D CB 0.828 41.649 40.800 0.035 0.000 0.963 122 D HN 0.306 nan 8.370 nan 0.000 0.506 123 T N 1.489 115.881 114.554 -0.270 0.000 2.780 123 T HA 0.252 4.608 4.350 0.010 0.000 0.294 123 T C -0.010 174.486 174.700 -0.341 0.000 0.949 123 T CA -0.101 61.894 62.100 -0.176 0.000 1.074 123 T CB 1.271 70.091 68.868 -0.080 0.000 0.910 123 T HN 0.061 nan 8.240 nan 0.000 0.501 124 H N 1.071 120.209 119.070 0.113 0.000 2.821 124 H HA 0.298 4.860 4.556 0.010 0.000 0.373 124 H C -0.526 174.923 175.328 0.201 0.000 1.165 124 H CA -0.876 55.267 56.048 0.157 0.000 1.154 124 H CB 1.528 31.363 29.762 0.121 0.000 1.765 124 H HN 0.534 nan 8.280 nan 0.000 0.549 125 F N 4.224 124.318 119.950 0.239 0.000 2.602 125 F HA 0.078 4.611 4.527 0.011 0.000 0.367 125 F C -1.823 174.085 175.800 0.180 0.000 1.126 125 F CA -0.990 57.105 58.000 0.160 0.000 1.321 125 F CB 0.502 39.541 39.000 0.066 0.000 1.094 125 F HN 0.306 nan 8.300 nan 0.000 0.594 126 P HA 0.027 nan 4.420 nan 0.000 0.270 126 P C -1.239 176.088 177.300 0.046 0.000 1.223 126 P CA -0.122 62.889 63.100 -0.149 0.000 0.785 126 P CB 0.453 32.018 31.700 -0.225 0.000 0.923 127 D N 0.742 121.183 120.400 0.069 0.000 2.450 127 D HA 0.125 4.771 4.640 0.010 0.000 0.247 127 D C -0.253 176.153 176.300 0.176 0.000 1.162 127 D CA 0.916 54.962 54.000 0.076 0.000 0.879 127 D CB -0.274 40.543 40.800 0.029 0.000 1.163 127 D HN 0.279 nan 8.370 nan 0.000 0.472 128 Y N -0.263 120.100 120.300 0.104 0.000 2.509 128 Y HA 0.596 5.152 4.550 0.010 0.000 0.341 128 Y C -0.095 175.911 175.900 0.176 0.000 1.038 128 Y CA -1.669 56.521 58.100 0.149 0.000 1.089 128 Y CB 0.787 39.217 38.460 -0.052 0.000 1.241 128 Y HN 0.185 nan 8.280 nan 0.000 0.468 129 E N 4.259 124.671 120.200 0.353 0.000 2.227 129 E HA 0.307 4.662 4.350 0.010 0.000 0.282 129 E C -1.826 174.953 176.600 0.297 0.000 1.015 129 E CA -2.580 53.948 56.400 0.213 0.000 0.823 129 E CB 1.185 31.000 29.700 0.193 0.000 1.081 129 E HN 0.503 nan 8.360 nan 0.000 0.396 130 P HA -0.171 nan 4.420 nan 0.000 0.217 130 P C -0.089 177.363 177.300 0.253 0.000 1.148 130 P CA 1.346 64.539 63.100 0.155 0.000 0.828 130 P CB 0.370 32.109 31.700 0.064 0.000 0.783 131 D N -1.620 118.907 120.400 0.211 0.000 2.417 131 D HA -0.015 4.631 4.640 0.010 0.000 0.207 131 D C 0.962 177.346 176.300 0.140 0.000 1.075 131 D CA 0.231 54.324 54.000 0.155 0.000 0.851 131 D CB -0.270 40.584 40.800 0.090 0.000 0.976 131 D HN -0.000 nan 8.370 nan 0.000 0.505 132 D N -0.596 119.918 120.400 0.191 0.000 2.378 132 D HA -0.026 4.620 4.640 0.010 0.000 0.227 132 D C -0.268 175.894 176.300 -0.229 0.000 1.012 132 D CA 0.472 54.466 54.000 -0.010 0.000 0.905 132 D CB 0.026 40.812 40.800 -0.023 0.000 0.895 132 D HN 0.288 nan 8.370 nan 0.000 0.532 133 W N 0.481 121.850 121.300 0.115 0.000 2.883 133 W HA 0.372 5.038 4.660 0.010 0.000 0.335 133 W C -0.087 176.479 176.519 0.079 0.000 1.083 133 W CA -1.024 56.381 57.345 0.099 0.000 1.233 133 W CB 1.194 30.729 29.460 0.126 0.000 1.412 133 W HN -0.402 nan 8.180 nan 0.000 0.490 134 E N 1.653 122.001 120.200 0.247 0.000 2.115 134 E HA 0.317 4.673 4.350 0.010 0.000 0.282 134 E C -0.312 176.397 176.600 0.182 0.000 0.987 134 E CA -0.229 56.270 56.400 0.164 0.000 0.797 134 E CB 1.246 31.003 29.700 0.096 0.000 1.086 134 E HN 0.191 nan 8.360 nan 0.000 0.397 135 S N 3.495 119.290 115.700 0.158 0.000 2.481 135 S HA 0.171 4.647 4.470 0.010 0.000 0.276 135 S C 0.360 175.033 174.600 0.122 0.000 1.247 135 S CA -0.545 57.739 58.200 0.140 0.000 1.053 135 S CB 0.443 63.715 63.200 0.120 0.000 0.925 135 S HN 0.436 nan 8.310 nan 0.000 0.491 136 V N 5.878 125.878 119.914 0.144 0.000 3.605 136 V HA 0.426 4.552 4.120 0.010 0.000 0.284 136 V C -0.324 175.924 176.094 0.258 0.000 1.386 136 V CA 0.011 62.404 62.300 0.155 0.000 1.053 136 V CB -0.375 31.524 31.823 0.126 0.000 0.857 136 V HN 0.824 nan 8.190 nan 0.000 0.436 137 F N -0.262 119.738 119.950 0.083 0.000 2.635 137 F HA 0.700 5.232 4.527 0.008 0.000 0.314 137 F C -0.839 175.035 175.800 0.123 0.000 1.119 137 F CA -0.346 57.722 58.000 0.112 0.000 1.000 137 F CB 1.882 40.976 39.000 0.156 0.000 1.278 137 F HN -0.258 nan 8.300 nan 0.000 0.446 138 S N 4.322 119.560 115.700 -0.770 0.000 2.543 138 S HA 0.554 5.030 4.470 0.010 0.000 0.271 138 S C -1.973 172.222 174.600 -0.676 0.000 1.148 138 S CA -0.397 57.507 58.200 -0.494 0.000 0.914 138 S CB 1.438 64.525 63.200 -0.188 0.000 1.096 138 S HN 0.866 nan 8.310 nan 0.000 0.471 139 E N 3.908 123.852 120.200 -0.426 0.000 2.349 139 E HA 0.306 4.662 4.350 0.010 0.000 0.290 139 E C -1.782 174.653 176.600 -0.274 0.000 0.901 139 E CA -0.503 55.714 56.400 -0.306 0.000 0.800 139 E CB 0.894 30.512 29.700 -0.137 0.000 1.303 139 E HN 0.553 nan 8.360 nan 0.000 0.397 140 F N 4.690 124.360 119.950 -0.467 0.000 2.384 140 F HA 0.425 4.958 4.527 0.009 0.000 0.338 140 F C -0.516 174.778 175.800 -0.844 0.000 1.103 140 F CA -0.017 57.669 58.000 -0.525 0.000 1.157 140 F CB 0.703 39.489 39.000 -0.357 0.000 1.167 140 F HN 0.462 nan 8.300 nan 0.000 0.529 141 H N 4.129 122.190 119.070 -1.683 0.000 2.679 141 H HA 0.239 4.800 4.556 0.008 0.000 0.360 141 H C -1.005 173.340 175.328 -1.637 0.000 1.105 141 H CA -0.870 54.284 56.048 -1.489 0.000 1.196 141 H CB 1.802 30.526 29.762 -1.729 0.000 1.636 141 H HN 0.589 nan 8.280 nan 0.000 0.531 142 D N 0.857 120.845 120.400 -0.686 0.000 2.312 142 D HA 0.304 4.950 4.640 0.010 0.000 0.248 142 D C 0.336 176.514 176.300 -0.204 0.000 1.086 142 D CA -0.430 53.363 54.000 -0.346 0.000 0.948 142 D CB 1.751 42.519 40.800 -0.053 0.000 1.162 142 D HN 0.592 nan 8.370 nan 0.000 0.446 143 A N 1.486 124.263 122.820 -0.071 0.000 2.483 143 A HA 0.291 4.617 4.320 0.010 0.000 0.238 143 A C 0.063 177.654 177.584 0.012 0.000 1.070 143 A CA 0.173 52.220 52.037 0.016 0.000 0.770 143 A CB 0.229 19.229 19.000 -0.000 0.000 1.008 143 A HN 0.664 nan 8.150 nan 0.000 0.497 144 D N -0.787 119.629 120.400 0.027 0.000 3.009 144 D HA 0.516 5.161 4.640 0.010 0.000 0.318 144 D C 0.629 176.937 176.300 0.012 0.000 1.273 144 D CA 0.092 54.104 54.000 0.020 0.000 1.001 144 D CB 0.421 41.241 40.800 0.032 0.000 1.411 144 D HN 0.485 nan 8.370 nan 0.000 0.577 145 A N -1.099 121.729 122.820 0.012 0.000 2.015 145 A HA -0.105 4.221 4.320 0.010 0.000 0.219 145 A C 1.776 179.363 177.584 0.006 0.000 1.163 145 A CA 1.619 53.660 52.037 0.007 0.000 0.646 145 A CB -0.628 18.377 19.000 0.008 0.000 0.806 145 A HN 0.390 nan 8.150 nan 0.000 0.448 146 Q N -0.364 119.442 119.800 0.010 0.000 2.378 146 Q HA 0.206 4.552 4.340 0.010 0.000 0.216 146 Q C -0.473 175.524 176.000 -0.006 0.000 0.892 146 Q CA 0.267 56.072 55.803 0.003 0.000 0.931 146 Q CB 0.549 29.289 28.738 0.003 0.000 1.086 146 Q HN 0.535 nan 8.270 nan 0.000 0.528 147 N N -0.525 118.176 118.700 0.002 0.000 2.442 147 N HA 0.094 4.840 4.740 0.010 0.000 0.274 147 N C -0.023 175.492 175.510 0.008 0.000 1.002 147 N CA 0.099 53.142 53.050 -0.011 0.000 0.910 147 N CB 1.979 40.479 38.487 0.022 0.000 1.244 147 N HN 0.064 nan 8.380 nan 0.000 0.492 148 S N 1.089 116.793 115.700 0.007 0.000 2.423 148 S HA -0.065 4.411 4.470 0.010 0.000 0.231 148 S C 0.297 174.730 174.600 -0.279 0.000 1.014 148 S CA 0.992 59.132 58.200 -0.100 0.000 0.965 148 S CB -0.142 63.048 63.200 -0.017 0.000 0.785 148 S HN 0.640 nan 8.310 nan 0.000 0.495 149 H N 0.468 119.564 119.070 0.043 0.000 2.980 149 H HA 0.588 5.149 4.556 0.010 0.000 0.367 149 H C -0.318 175.044 175.328 0.057 0.000 1.206 149 H CA -0.285 55.792 56.048 0.049 0.000 1.126 149 H CB 1.728 31.518 29.762 0.046 0.000 1.838 149 H HN 0.257 nan 8.280 nan 0.000 0.552 150 S N 0.850 116.624 115.700 0.123 0.000 2.600 150 S HA 0.409 4.885 4.470 0.010 0.000 0.265 150 S C -0.807 173.720 174.600 -0.122 0.000 1.325 150 S CA -0.441 57.685 58.200 -0.122 0.000 1.002 150 S CB 0.277 63.398 63.200 -0.131 0.000 0.921 150 S HN 0.669 nan 8.310 nan 0.000 0.554 151 Y N -3.008 116.981 120.300 -0.519 0.000 2.565 151 Y HA 0.668 5.222 4.550 0.008 0.000 0.330 151 Y C -1.132 174.390 175.900 -0.631 0.000 1.150 151 Y CA -1.617 56.172 58.100 -0.518 0.000 1.055 151 Y CB 0.578 38.669 38.460 -0.614 0.000 1.337 151 Y HN 0.863 nan 8.280 nan 0.000 0.457 152 C N 4.572 123.651 119.300 -0.368 0.000 2.381 152 C HA 0.734 5.200 4.460 0.010 0.000 0.328 152 C C -1.189 173.645 174.990 -0.260 0.000 1.190 152 C CA -0.817 58.036 59.018 -0.275 0.000 1.369 152 C CB -0.994 26.780 27.740 0.056 0.000 2.029 152 C HN 0.663 nan 8.230 nan 0.000 0.448 153 F N 3.873 123.706 119.950 -0.195 0.000 2.427 153 F HA 0.516 5.048 4.527 0.008 0.000 0.352 153 F C 0.574 176.315 175.800 -0.097 0.000 1.100 153 F CA 0.085 57.838 58.000 -0.411 0.000 1.191 153 F CB 0.641 39.110 39.000 -0.885 0.000 1.128 153 F HN 0.573 nan 8.300 nan 0.000 0.533 154 E N 3.271 123.618 120.200 0.245 0.000 2.293 154 E HA 0.628 4.983 4.350 0.010 0.000 0.270 154 E C -1.544 175.265 176.600 0.348 0.000 0.879 154 E CA -0.652 55.917 56.400 0.282 0.000 0.756 154 E CB 1.811 31.650 29.700 0.231 0.000 1.208 154 E HN 0.556 nan 8.360 nan 0.000 0.428 155 I N 4.514 125.285 120.570 0.335 0.000 2.406 155 I HA 0.321 4.497 4.170 0.010 0.000 0.290 155 I C -1.061 175.093 176.117 0.061 0.000 0.999 155 I CA -0.700 60.659 61.300 0.099 0.000 1.124 155 I CB 1.241 39.251 38.000 0.017 0.000 1.289 155 I HN 0.368 nan 8.210 nan 0.000 0.441 156 L N 6.245 127.461 121.223 -0.011 0.000 2.342 156 L HA 0.557 4.903 4.340 0.010 0.000 0.271 156 L C -0.426 176.591 176.870 0.246 0.000 1.008 156 L CA -0.423 54.494 54.840 0.128 0.000 0.818 156 L CB 1.704 43.827 42.059 0.106 0.000 1.296 156 L HN 0.473 nan 8.230 nan 0.000 0.427 157 E N 1.125 121.512 120.200 0.312 0.000 2.222 157 E HA 0.409 4.765 4.350 0.010 0.000 0.267 157 E C -1.015 175.661 176.600 0.127 0.000 0.884 157 E CA -0.986 55.556 56.400 0.236 0.000 0.764 157 E CB 2.338 32.092 29.700 0.090 0.000 1.169 157 E HN 0.345 nan 8.360 nan 0.000 0.413 158 R N 3.273 123.634 120.500 -0.233 0.000 2.442 158 R HA 0.160 4.506 4.340 0.010 0.000 0.291 158 R C -0.031 176.021 176.300 -0.414 0.000 1.069 158 R CA -0.011 55.546 56.100 -0.905 0.000 1.022 158 R CB 0.515 30.131 30.300 -1.139 0.000 0.976 158 R HN 0.497 nan 8.270 nan 0.000 0.443 159 R N 0.000 120.271 120.500 -0.381 0.000 2.786 159 R HA 0.000 4.346 4.340 0.010 0.000 0.208 159 R CA 0.000 55.983 56.100 -0.195 0.000 0.921 159 R CB 0.000 30.227 30.300 -0.122 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535