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 1rc4_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 0.000 176.342 176.300 0.070 0.000 1.140 1 M CA 0.000 55.333 55.300 0.054 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 I N 1.749 122.382 120.570 0.105 0.000 2.377 2 I HA 0.562 4.733 4.170 0.002 0.000 0.293 2 I C -0.456 175.759 176.117 0.163 0.000 0.987 2 I CA -0.506 60.870 61.300 0.126 0.000 1.185 2 I CB 2.126 40.238 38.000 0.187 0.000 1.341 2 I HN 0.662 nan 8.210 nan 0.000 0.455 3 S N 5.989 121.774 115.700 0.142 0.000 2.536 3 S HA 0.663 5.134 4.470 0.002 0.000 0.287 3 S C -0.821 173.885 174.600 0.176 0.000 1.101 3 S CA -0.533 57.795 58.200 0.213 0.000 0.950 3 S CB 1.902 65.269 63.200 0.279 0.000 1.056 3 S HN 0.215 nan 8.310 nan 0.000 0.481 4 L N 2.655 124.021 121.223 0.240 0.000 2.331 4 L HA 0.658 4.999 4.340 0.002 0.000 0.275 4 L C -0.421 176.589 176.870 0.233 0.000 1.022 4 L CA -0.311 54.683 54.840 0.256 0.000 0.812 4 L CB 1.348 43.587 42.059 0.300 0.000 1.257 4 L HN 0.672 nan 8.230 nan 0.000 0.435 5 I N 2.122 122.833 120.570 0.235 0.000 2.499 5 I HA 0.828 4.999 4.170 0.002 0.000 0.288 5 I C -1.163 175.097 176.117 0.238 0.000 1.048 5 I CA -0.145 61.266 61.300 0.184 0.000 1.062 5 I CB 1.424 39.428 38.000 0.008 0.000 1.238 5 I HN 0.703 nan 8.210 nan 0.000 0.426 6 A N 5.352 128.216 122.820 0.074 0.000 2.606 6 A HA 0.907 5.228 4.320 0.002 0.000 0.293 6 A C -1.574 175.997 177.584 -0.021 0.000 1.082 6 A CA -0.467 51.593 52.037 0.037 0.000 0.685 6 A CB 1.653 20.437 19.000 -0.359 0.000 1.284 6 A HN 0.950 nan 8.150 nan 0.000 0.408 7 A N 0.817 123.670 122.820 0.055 0.000 2.271 7 A HA 0.705 5.026 4.320 0.002 0.000 0.317 7 A C -1.255 176.297 177.584 -0.054 0.000 1.245 7 A CA -0.258 51.770 52.037 -0.015 0.000 0.857 7 A CB 0.175 19.228 19.000 0.088 0.000 1.175 7 A HN 0.794 nan 8.150 nan 0.000 0.512 8 L N 1.819 122.925 121.223 -0.195 0.000 2.365 8 L HA 0.755 5.096 4.340 0.002 0.000 0.273 8 L C 0.701 177.495 176.870 -0.128 0.000 1.000 8 L CA -0.008 54.763 54.840 -0.115 0.000 0.819 8 L CB 1.444 43.418 42.059 -0.141 0.000 1.284 8 L HN 0.859 nan 8.230 nan 0.000 0.418 9 A N 2.612 125.419 122.820 -0.023 0.000 2.517 9 A HA 0.731 5.052 4.320 0.002 0.000 0.280 9 A C -0.267 177.322 177.584 0.008 0.000 1.353 9 A CA -0.581 51.438 52.037 -0.029 0.000 0.907 9 A CB 0.281 19.364 19.000 0.139 0.000 1.495 9 A HN 0.370 nan 8.150 nan 0.000 0.506 10 V N 1.506 121.437 119.914 0.028 0.000 2.788 10 V HA 0.099 4.220 4.120 0.002 0.000 0.307 10 V C 0.192 176.308 176.094 0.037 0.000 1.069 10 V CA 1.538 63.859 62.300 0.036 0.000 1.173 10 V CB 0.140 31.989 31.823 0.044 0.000 0.925 10 V HN 0.928 nan 8.190 nan 0.000 0.492 11 D N 2.918 123.350 120.400 0.053 0.000 3.068 11 D HA -0.183 4.458 4.640 0.002 0.000 0.218 11 D C 0.911 177.256 176.300 0.076 0.000 1.145 11 D CA 0.974 55.025 54.000 0.085 0.000 0.896 11 D CB -0.728 40.144 40.800 0.121 0.000 1.105 11 D HN 0.888 nan 8.370 nan 0.000 0.423 12 R N -2.503 118.035 120.500 0.063 0.000 3.741 12 R HA -0.221 4.120 4.340 0.002 0.000 0.292 12 R C 0.043 176.315 176.300 -0.047 0.000 1.176 12 R CA 0.786 56.938 56.100 0.086 0.000 0.794 12 R CB -2.151 28.289 30.300 0.233 0.000 1.213 12 R HN 0.196 nan 8.270 nan 0.000 0.494 13 V N 2.262 122.057 119.914 -0.199 0.000 2.686 13 V HA 0.354 4.475 4.120 0.002 0.000 0.295 13 V C 0.920 177.001 176.094 -0.021 0.000 1.055 13 V CA 0.092 62.180 62.300 -0.354 0.000 1.050 13 V CB 1.177 32.855 31.823 -0.242 0.000 0.984 13 V HN 0.266 nan 8.190 nan 0.000 0.482 14 I N 1.734 122.338 120.570 0.058 0.000 2.892 14 I HA 1.078 5.249 4.170 0.002 0.000 0.306 14 I C 0.009 176.212 176.117 0.142 0.000 1.078 14 I CA -0.656 60.754 61.300 0.183 0.000 1.032 14 I CB 2.498 40.675 38.000 0.295 0.000 1.229 14 I HN 0.693 nan 8.210 nan 0.000 0.435 15 G N 3.448 112.326 108.800 0.130 0.000 2.601 15 G HA2 0.454 4.415 3.960 0.002 0.000 0.291 15 G HA3 0.454 4.415 3.960 0.002 0.000 0.291 15 G C -1.119 173.782 174.900 0.002 0.000 1.456 15 G CA -1.191 43.934 45.100 0.042 0.000 0.804 15 G HN 0.636 nan 8.290 nan 0.000 0.499 16 M N 0.638 120.221 119.600 -0.029 0.000 2.250 16 M HA 0.130 4.611 4.480 0.002 0.000 0.325 16 M C 1.607 177.829 176.300 -0.130 0.000 1.084 16 M CA -0.062 55.206 55.300 -0.053 0.000 1.161 16 M CB 0.877 33.457 32.600 -0.033 0.000 1.481 16 M HN 0.867 nan 8.290 nan 0.000 0.449 17 E N 2.182 122.302 120.200 -0.133 0.000 2.082 17 E HA -0.287 4.064 4.350 0.002 0.000 0.215 17 E C 1.141 177.599 176.600 -0.236 0.000 1.048 17 E CA 2.666 58.952 56.400 -0.190 0.000 0.869 17 E CB -0.127 29.486 29.700 -0.145 0.000 0.773 17 E HN 0.762 nan 8.360 nan 0.000 0.466 18 N N -0.906 117.692 118.700 -0.170 0.000 2.364 18 N HA -0.133 4.608 4.740 0.002 0.000 0.183 18 N C 1.450 176.856 175.510 -0.173 0.000 1.022 18 N CA 0.495 53.451 53.050 -0.156 0.000 0.883 18 N CB -0.108 38.313 38.487 -0.110 0.000 0.965 18 N HN 0.268 nan 8.380 nan 0.000 0.438 19 A N 0.508 123.216 122.820 -0.187 0.000 2.021 19 A HA 0.058 4.380 4.320 0.002 0.000 0.216 19 A C 0.587 178.002 177.584 -0.281 0.000 1.163 19 A CA 0.578 52.508 52.037 -0.179 0.000 0.676 19 A CB 0.150 19.072 19.000 -0.130 0.000 0.818 19 A HN 0.091 nan 8.150 nan 0.000 0.453 20 M N 0.346 119.669 119.600 -0.461 0.000 2.120 20 M HA 0.284 4.765 4.480 0.002 0.000 0.354 20 M C -2.201 173.645 176.300 -0.757 0.000 1.287 20 M CA -3.100 51.671 55.300 -0.883 0.000 1.103 20 M CB 0.178 31.802 32.600 -1.626 0.000 1.623 20 M HN -0.068 nan 8.290 nan 0.000 0.471 21 P HA 0.008 nan 4.420 nan 0.000 0.241 21 P C -0.508 176.748 177.300 -0.073 0.000 1.191 21 P CA 0.561 63.524 63.100 -0.229 0.000 0.771 21 P CB -0.144 31.520 31.700 -0.059 0.000 0.929 22 W N -0.352 120.887 121.300 -0.103 0.000 2.485 22 W HA 0.619 5.280 4.660 0.001 0.000 0.364 22 W C -0.401 176.094 176.519 -0.040 0.000 1.171 22 W CA -1.087 56.188 57.345 -0.117 0.000 1.304 22 W CB 0.033 29.215 29.460 -0.465 0.000 1.335 22 W HN -0.330 nan 8.180 nan 0.000 0.643 23 N N 2.014 120.932 118.700 0.363 0.000 2.640 23 N HA 0.242 4.984 4.740 0.002 0.000 0.262 23 N C -1.980 173.637 175.510 0.178 0.000 1.174 23 N CA -0.286 52.889 53.050 0.208 0.000 0.791 23 N CB 0.544 39.112 38.487 0.136 0.000 1.279 23 N HN 0.632 nan 8.380 nan 0.000 0.535 24 L N 4.382 125.696 121.223 0.152 0.000 2.408 24 L HA 0.427 4.768 4.340 0.002 0.000 0.257 24 L C -1.545 175.291 176.870 -0.056 0.000 1.053 24 L CA -1.701 53.108 54.840 -0.051 0.000 0.922 24 L CB 1.674 43.570 42.059 -0.273 0.000 1.261 24 L HN 0.171 nan 8.230 nan 0.000 0.458 25 P HA -0.208 nan 4.420 nan 0.000 0.215 25 P C 1.553 178.853 177.300 0.000 0.000 1.153 25 P CA 1.311 64.411 63.100 0.000 0.000 0.853 25 P CB 0.388 32.095 31.700 0.012 0.000 0.788 26 A N -0.148 122.643 122.820 -0.049 0.000 1.972 26 A HA -0.241 4.080 4.320 0.002 0.000 0.219 26 A C 2.188 179.822 177.584 0.084 0.000 1.169 26 A CA 2.224 54.259 52.037 -0.002 0.000 0.635 26 A CB -1.560 17.416 19.000 -0.041 0.000 0.810 26 A HN 0.175 nan 8.150 nan 0.000 0.446 27 D N -0.371 120.009 120.400 -0.032 0.000 2.149 27 D HA -0.053 4.588 4.640 0.002 0.000 0.201 27 D C 1.796 178.248 176.300 0.254 0.000 0.972 27 D CA 0.860 54.955 54.000 0.159 0.000 0.835 27 D CB -0.189 40.592 40.800 -0.031 0.000 0.966 27 D HN 0.411 nan 8.370 nan 0.000 0.476 28 L N 0.002 121.306 121.223 0.135 0.000 2.093 28 L HA -0.060 4.281 4.340 0.002 0.000 0.208 28 L C 2.538 179.519 176.870 0.186 0.000 1.085 28 L CA 1.016 55.938 54.840 0.136 0.000 0.755 28 L CB -0.458 41.628 42.059 0.045 0.000 0.904 28 L HN 0.073 nan 8.230 nan 0.000 0.435 29 A N -0.131 122.775 122.820 0.144 0.000 1.902 29 A HA -0.261 4.060 4.320 0.002 0.000 0.217 29 A C 2.156 179.812 177.584 0.119 0.000 1.181 29 A CA 1.437 53.541 52.037 0.113 0.000 0.623 29 A CB -0.947 18.106 19.000 0.089 0.000 0.818 29 A HN 0.707 nan 8.150 nan 0.000 0.443 30 W N -0.098 121.153 121.300 -0.081 0.000 2.379 30 W HA -0.225 4.436 4.660 0.002 0.000 0.307 30 W C 1.856 178.300 176.519 -0.125 0.000 1.200 30 W CA 1.722 58.930 57.345 -0.228 0.000 1.297 30 W CB -0.691 28.434 29.460 -0.559 0.000 1.140 30 W HN 0.402 nan 8.180 nan 0.000 0.507 31 F N 2.497 122.444 119.950 -0.005 0.000 2.126 31 F HA -0.219 4.309 4.527 0.002 0.000 0.299 31 F C 2.621 178.286 175.800 -0.226 0.000 1.096 31 F CA 3.030 60.948 58.000 -0.137 0.000 1.255 31 F CB -0.681 38.338 39.000 0.031 0.000 0.997 31 F HN -0.140 nan 8.300 nan 0.000 0.479 32 K N 0.866 121.322 120.400 0.094 0.000 2.025 32 K HA -0.225 4.096 4.320 0.002 0.000 0.207 32 K C 2.395 178.858 176.600 -0.229 0.000 1.049 32 K CA 1.713 57.980 56.287 -0.033 0.000 0.933 32 K CB -0.354 32.203 32.500 0.095 0.000 0.714 32 K HN 0.446 nan 8.250 nan 0.000 0.438 33 R N -0.042 120.314 120.500 -0.240 0.000 2.148 33 R HA -0.024 4.317 4.340 0.002 0.000 0.227 33 R C 1.374 177.418 176.300 -0.427 0.000 1.103 33 R CA 1.583 57.514 56.100 -0.281 0.000 0.983 33 R CB -0.338 29.835 30.300 -0.211 0.000 0.874 33 R HN 0.175 nan 8.270 nan 0.000 0.451 34 N N 0.362 118.671 118.700 -0.651 0.000 2.463 34 N HA -0.054 4.687 4.740 0.002 0.000 0.181 34 N C 1.027 176.111 175.510 -0.710 0.000 1.078 34 N CA 1.569 54.148 53.050 -0.785 0.000 0.902 34 N CB 0.581 38.336 38.487 -1.219 0.000 0.970 34 N HN 0.569 nan 8.380 nan 0.000 0.451 35 T N -2.398 111.763 114.554 -0.654 0.000 3.000 35 T HA 0.149 4.500 4.350 0.002 0.000 0.248 35 T C 0.811 175.305 174.700 -0.342 0.000 1.034 35 T CA -0.360 61.404 62.100 -0.559 0.000 1.060 35 T CB 0.015 68.426 68.868 -0.761 0.000 0.983 35 T HN -0.157 nan 8.240 nan 0.000 0.482 36 L N 3.431 124.487 121.223 -0.277 0.000 2.593 36 L HA 0.137 4.478 4.340 0.002 0.000 0.287 36 L C 0.136 176.912 176.870 -0.156 0.000 1.243 36 L CA 1.037 55.771 54.840 -0.177 0.000 0.890 36 L CB -0.691 41.280 42.059 -0.146 0.000 1.134 36 L HN 0.378 nan 8.230 nan 0.000 0.502 37 D N 1.924 122.252 120.400 -0.119 0.000 2.981 37 D HA -0.207 4.434 4.640 0.002 0.000 0.223 37 D C -0.176 176.056 176.300 -0.113 0.000 1.151 37 D CA 0.977 54.915 54.000 -0.103 0.000 0.827 37 D CB -0.741 40.006 40.800 -0.088 0.000 1.101 37 D HN 0.633 nan 8.370 nan 0.000 0.426 38 K N -0.481 119.837 120.400 -0.135 0.000 2.482 38 K HA 0.558 4.879 4.320 0.002 0.000 0.257 38 K C -2.826 173.696 176.600 -0.131 0.000 0.969 38 K CA -1.802 54.404 56.287 -0.135 0.000 0.842 38 K CB 2.584 34.980 32.500 -0.173 0.000 1.359 38 K HN -0.237 nan 8.250 nan 0.000 0.441 39 P HA 0.073 nan 4.420 nan 0.000 0.275 39 P C -0.869 176.348 177.300 -0.139 0.000 1.227 39 P CA -0.559 62.472 63.100 -0.116 0.000 0.781 39 P CB 0.731 32.372 31.700 -0.098 0.000 0.906 40 V N 1.323 121.154 119.914 -0.138 0.000 2.540 40 V HA 0.594 4.715 4.120 0.002 0.000 0.302 40 V C -0.375 175.626 176.094 -0.154 0.000 1.035 40 V CA -0.803 61.413 62.300 -0.141 0.000 0.873 40 V CB 1.578 33.342 31.823 -0.098 0.000 0.992 40 V HN 0.299 nan 8.190 nan 0.000 0.428 41 I N 6.597 127.055 120.570 -0.187 0.000 2.354 41 I HA 0.686 4.857 4.170 0.002 0.000 0.292 41 I C 0.049 176.054 176.117 -0.187 0.000 0.989 41 I CA -0.440 60.731 61.300 -0.216 0.000 1.188 41 I CB 1.699 39.500 38.000 -0.332 0.000 1.342 41 I HN 0.884 nan 8.210 nan 0.000 0.457 42 M N 4.308 123.821 119.600 -0.145 0.000 2.569 42 M HA 0.738 5.219 4.480 0.002 0.000 0.279 42 M C -0.528 175.735 176.300 -0.061 0.000 1.253 42 M CA -0.722 54.523 55.300 -0.091 0.000 0.867 42 M CB 1.918 34.504 32.600 -0.024 0.000 1.727 42 M HN 0.451 nan 8.290 nan 0.000 0.467 43 G N 0.656 109.444 108.800 -0.020 0.000 2.537 43 G HA2 0.326 4.287 3.960 0.002 0.000 0.273 43 G HA3 0.326 4.287 3.960 0.002 0.000 0.273 43 G C 0.268 175.188 174.900 0.034 0.000 1.189 43 G CA -0.629 44.479 45.100 0.013 0.000 0.881 43 G HN 1.021 nan 8.290 nan 0.000 0.535 44 R N -0.721 119.778 120.500 -0.001 0.000 2.105 44 R HA -0.156 4.185 4.340 0.002 0.000 0.239 44 R C 1.953 178.280 176.300 0.045 0.000 1.135 44 R CA 1.642 57.776 56.100 0.057 0.000 0.967 44 R CB -0.322 30.002 30.300 0.040 0.000 0.861 44 R HN 0.741 nan 8.270 nan 0.000 0.442 45 H N -0.574 118.581 119.070 0.142 0.000 2.389 45 H HA -0.048 4.509 4.556 0.001 0.000 0.299 45 H C 1.999 177.370 175.328 0.072 0.000 1.081 45 H CA 1.867 57.971 56.048 0.093 0.000 1.345 45 H CB -0.354 29.443 29.762 0.060 0.000 1.393 45 H HN 0.252 nan 8.280 nan 0.000 0.520 46 T N 1.388 116.056 114.554 0.190 0.000 2.746 46 T HA -0.176 4.175 4.350 0.002 0.000 0.267 46 T C 1.813 176.594 174.700 0.135 0.000 1.039 46 T CA 1.119 63.291 62.100 0.121 0.000 1.142 46 T CB -0.413 68.504 68.868 0.082 0.000 0.866 46 T HN 0.595 nan 8.240 nan 0.000 0.444 47 W N 2.148 123.432 121.300 -0.027 0.000 2.335 47 W HA -0.181 4.480 4.660 0.002 0.000 0.311 47 W C 1.775 178.291 176.519 -0.005 0.000 1.213 47 W CA 1.283 58.599 57.345 -0.048 0.000 1.274 47 W CB -0.138 29.268 29.460 -0.090 0.000 1.148 47 W HN 0.368 nan 8.180 nan 0.000 0.498 48 E N 0.169 120.231 120.200 -0.229 0.000 2.204 48 E HA -0.200 4.151 4.350 0.002 0.000 0.195 48 E C 2.255 178.688 176.600 -0.278 0.000 0.990 48 E CA 1.778 57.946 56.400 -0.386 0.000 0.821 48 E CB -0.245 29.407 29.700 -0.080 0.000 0.750 48 E HN 0.269 nan 8.360 nan 0.000 0.477 49 S N -0.192 115.423 115.700 -0.142 0.000 2.524 49 S HA 0.093 4.564 4.470 0.002 0.000 0.216 49 S C 1.818 176.326 174.600 -0.154 0.000 0.987 49 S CA -0.090 58.036 58.200 -0.123 0.000 0.909 49 S CB -0.000 63.163 63.200 -0.061 0.000 0.781 49 S HN 0.133 nan 8.310 nan 0.000 0.521 50 I N 1.369 121.828 120.570 -0.185 0.000 2.480 50 I HA 0.138 4.309 4.170 0.002 0.000 0.251 50 I C 2.271 178.233 176.117 -0.258 0.000 1.124 50 I CA 0.966 62.168 61.300 -0.163 0.000 1.444 50 I CB -0.559 37.401 38.000 -0.066 0.000 1.098 50 I HN 0.556 nan 8.210 nan 0.000 0.428 51 G N 1.652 110.165 108.800 -0.478 0.000 2.205 51 G HA2 -0.307 3.654 3.960 0.002 0.000 0.261 51 G HA3 -0.307 3.654 3.960 0.002 0.000 0.261 51 G C 0.260 174.917 174.900 -0.405 0.000 0.980 51 G CA 0.700 45.517 45.100 -0.472 0.000 0.632 51 G HN 0.510 nan 8.290 nan 0.000 0.533 52 R N -1.526 118.787 120.500 -0.312 0.000 2.709 52 R HA 0.664 5.006 4.340 0.002 0.000 0.270 52 R C -3.486 172.923 176.300 0.181 0.000 1.038 52 R CA -1.926 54.147 56.100 -0.045 0.000 0.872 52 R CB -0.522 29.772 30.300 -0.010 0.000 1.259 52 R HN 0.075 nan 8.270 nan 0.000 0.473 53 P HA 0.207 nan 4.420 nan 0.000 0.271 53 P C -0.443 176.949 177.300 0.154 0.000 1.218 53 P CA -0.408 62.873 63.100 0.301 0.000 0.780 53 P CB 0.500 32.299 31.700 0.166 0.000 0.901 54 L N 4.763 126.062 121.223 0.127 0.000 2.361 54 L HA 0.220 4.561 4.340 0.002 0.000 0.278 54 L C -1.686 175.212 176.870 0.047 0.000 1.113 54 L CA -1.786 53.108 54.840 0.090 0.000 0.849 54 L CB 0.106 42.232 42.059 0.111 0.000 1.155 54 L HN 0.225 nan 8.230 nan 0.000 0.452 55 P HA 0.039 nan 4.420 nan 0.000 0.269 55 P C 0.705 178.003 177.300 -0.004 0.000 1.209 55 P CA 0.275 63.384 63.100 0.015 0.000 0.776 55 P CB 0.981 32.690 31.700 0.014 0.000 0.876 56 G N 1.573 110.363 108.800 -0.017 0.000 2.153 56 G HA2 -0.259 3.702 3.960 0.002 0.000 0.252 56 G HA3 -0.259 3.702 3.960 0.002 0.000 0.252 56 G C 0.093 174.962 174.900 -0.052 0.000 0.994 56 G CA 0.028 45.107 45.100 -0.034 0.000 0.698 56 G HN 0.676 nan 8.290 nan 0.000 0.521 57 R N -0.797 119.674 120.500 -0.049 0.000 2.668 57 R HA 0.515 4.856 4.340 0.002 0.000 0.272 57 R C -0.262 175.996 176.300 -0.071 0.000 1.019 57 R CA -0.933 55.125 56.100 -0.070 0.000 0.894 57 R CB 1.549 31.804 30.300 -0.074 0.000 1.228 57 R HN 0.150 nan 8.270 nan 0.000 0.460 58 K N 2.182 122.530 120.400 -0.085 0.000 2.297 58 K HA 0.194 4.515 4.320 0.002 0.000 0.286 58 K C -0.829 175.697 176.600 -0.123 0.000 1.053 58 K CA -0.159 56.071 56.287 -0.095 0.000 0.940 58 K CB 0.594 33.040 32.500 -0.090 0.000 1.019 58 K HN 0.551 nan 8.250 nan 0.000 0.475 59 N N 5.562 124.169 118.700 -0.155 0.000 2.425 59 N HA 0.257 4.998 4.740 0.002 0.000 0.268 59 N C -0.828 174.490 175.510 -0.320 0.000 0.991 59 N CA -0.409 52.510 53.050 -0.218 0.000 0.931 59 N CB 1.186 39.528 38.487 -0.242 0.000 1.130 59 N HN 0.416 nan 8.380 nan 0.000 0.493 60 I N 3.873 124.262 120.570 -0.301 0.000 2.389 60 I HA 0.352 4.523 4.170 0.002 0.000 0.288 60 I C -0.418 175.459 176.117 -0.401 0.000 0.999 60 I CA -0.747 60.355 61.300 -0.329 0.000 1.129 60 I CB 1.381 39.263 38.000 -0.198 0.000 1.288 60 I HN 0.255 nan 8.210 nan 0.000 0.444 61 I N 6.713 126.919 120.570 -0.606 0.000 2.412 61 I HA 0.336 4.508 4.170 0.002 0.000 0.296 61 I C -0.318 175.631 176.117 -0.280 0.000 0.987 61 I CA -1.002 59.930 61.300 -0.613 0.000 1.180 61 I CB 1.455 38.655 38.000 -1.334 0.000 1.340 61 I HN 0.298 nan 8.210 nan 0.000 0.455 62 L N 5.004 126.163 121.223 -0.107 0.000 2.265 62 L HA 0.537 4.878 4.340 0.002 0.000 0.288 62 L C 0.152 177.078 176.870 0.093 0.000 1.058 62 L CA 0.339 55.196 54.840 0.029 0.000 0.809 62 L CB 0.774 42.865 42.059 0.054 0.000 1.179 62 L HN 0.784 nan 8.230 nan 0.000 0.429 63 S N 1.227 117.017 115.700 0.150 0.000 2.535 63 S HA 0.353 4.824 4.470 0.002 0.000 0.272 63 S C 0.599 175.257 174.600 0.096 0.000 1.149 63 S CA 0.041 58.331 58.200 0.150 0.000 0.888 63 S CB 1.343 64.703 63.200 0.266 0.000 1.110 63 S HN 0.658 nan 8.310 nan 0.000 0.463 64 S N 2.479 118.213 115.700 0.056 0.000 2.562 64 S HA 0.193 4.664 4.470 0.002 0.000 0.221 64 S C 0.481 175.089 174.600 0.015 0.000 0.975 64 S CA 0.034 58.255 58.200 0.035 0.000 0.918 64 S CB -0.162 63.054 63.200 0.026 0.000 0.772 64 S HN 0.643 nan 8.310 nan 0.000 0.531 65 Q N 1.504 121.305 119.800 0.001 0.000 2.306 65 Q HA 0.550 4.891 4.340 0.002 0.000 0.269 65 Q C -2.897 173.037 176.000 -0.109 0.000 1.053 65 Q CA -2.509 53.265 55.803 -0.049 0.000 0.879 65 Q CB 0.247 28.946 28.738 -0.065 0.000 1.344 65 Q HN 0.121 nan 8.270 nan 0.000 0.464 66 P HA 0.039 nan 4.420 nan 0.000 0.267 66 P C -0.006 176.981 177.300 -0.522 0.000 1.200 66 P CA 0.034 62.992 63.100 -0.237 0.000 0.772 66 P CB 0.203 31.793 31.700 -0.183 0.000 0.855 67 G N 1.013 109.315 108.800 -0.831 0.000 2.491 67 G HA2 0.331 4.293 3.960 0.002 0.000 0.238 67 G HA3 0.331 4.293 3.960 0.002 0.000 0.238 67 G C 0.528 174.738 174.900 -1.149 0.000 1.277 67 G CA -0.204 43.690 45.100 -2.010 0.000 0.851 67 G HN 0.585 nan 8.290 nan 0.000 0.573 68 T N -1.952 111.968 114.554 -1.057 0.000 3.296 68 T HA 0.322 4.673 4.350 0.002 0.000 0.285 68 T C -0.249 174.484 174.700 0.056 0.000 1.014 68 T CA -0.352 61.569 62.100 -0.299 0.000 0.920 68 T CB 0.369 69.140 68.868 -0.161 0.000 1.143 68 T HN 0.474 nan 8.240 nan 0.000 0.522 69 D N 0.217 120.750 120.400 0.222 0.000 2.804 69 D HA 0.170 4.811 4.640 0.002 0.000 0.209 69 D C -0.866 175.680 176.300 0.411 0.000 1.314 69 D CA -0.299 53.937 54.000 0.393 0.000 0.894 69 D CB 1.898 43.066 40.800 0.612 0.000 1.615 69 D HN -0.149 nan 8.370 nan 0.000 0.571 70 D N 2.071 122.606 120.400 0.226 0.000 2.349 70 D HA 0.080 4.721 4.640 0.002 0.000 0.224 70 D C 1.475 177.846 176.300 0.118 0.000 1.029 70 D CA 0.209 54.309 54.000 0.168 0.000 0.879 70 D CB 0.375 41.233 40.800 0.098 0.000 0.906 70 D HN 0.336 nan 8.370 nan 0.000 0.528 71 R N 0.001 120.575 120.500 0.122 0.000 2.299 71 R HA 0.063 4.405 4.340 0.002 0.000 0.197 71 R C 0.857 177.129 176.300 -0.046 0.000 0.971 71 R CA 0.189 56.325 56.100 0.060 0.000 1.030 71 R CB 0.543 30.918 30.300 0.124 0.000 0.932 71 R HN 0.087 nan 8.270 nan 0.000 0.477 72 V N -3.964 115.855 119.914 -0.158 0.000 3.164 72 V HA 0.528 4.649 4.120 0.002 0.000 0.313 72 V C -0.217 175.651 176.094 -0.377 0.000 1.188 72 V CA -0.968 61.090 62.300 -0.404 0.000 1.058 72 V CB 2.086 33.373 31.823 -0.893 0.000 1.110 72 V HN -0.239 nan 8.190 nan 0.000 0.453 73 T N 1.396 115.681 114.554 -0.448 0.000 2.795 73 T HA 0.520 4.871 4.350 0.002 0.000 0.282 73 T C -1.155 173.283 174.700 -0.437 0.000 0.980 73 T CA 0.277 62.212 62.100 -0.276 0.000 1.012 73 T CB 0.668 69.428 68.868 -0.179 0.000 0.936 73 T HN 0.663 nan 8.240 nan 0.000 0.457 74 W N 3.267 124.486 121.300 -0.136 0.000 2.433 74 W HA 0.595 5.255 4.660 0.001 0.000 0.315 74 W C -0.087 176.382 176.519 -0.082 0.000 1.087 74 W CA -0.642 56.626 57.345 -0.129 0.000 1.205 74 W CB 1.058 30.451 29.460 -0.112 0.000 1.288 74 W HN 0.526 nan 8.180 nan 0.000 0.504 75 V N 0.031 120.021 119.914 0.125 0.000 3.102 75 V HA 0.579 4.700 4.120 0.002 0.000 0.312 75 V C -0.060 176.094 176.094 0.100 0.000 1.135 75 V CA -1.466 60.886 62.300 0.087 0.000 1.022 75 V CB 2.418 34.265 31.823 0.039 0.000 1.056 75 V HN 0.656 nan 8.190 nan 0.000 0.436 76 K N 1.108 121.551 120.400 0.071 0.000 2.374 76 K HA 0.426 4.747 4.320 0.002 0.000 0.202 76 K C 0.217 176.843 176.600 0.045 0.000 1.040 76 K CA 0.608 56.931 56.287 0.060 0.000 1.085 76 K CB 0.835 33.362 32.500 0.045 0.000 0.873 76 K HN 0.992 nan 8.250 nan 0.000 0.539 77 S N -2.082 113.644 115.700 0.044 0.000 2.588 77 S HA 0.196 4.668 4.470 0.002 0.000 0.269 77 S C 0.704 175.324 174.600 0.034 0.000 1.157 77 S CA -0.927 57.289 58.200 0.026 0.000 0.824 77 S CB 1.421 64.627 63.200 0.011 0.000 1.126 77 S HN -0.208 nan 8.310 nan 0.000 0.464 78 V N 1.269 121.176 119.914 -0.012 0.000 2.407 78 V HA -0.116 4.005 4.120 0.002 0.000 0.248 78 V C 2.019 178.119 176.094 0.008 0.000 1.055 78 V CA 2.279 64.554 62.300 -0.042 0.000 1.049 78 V CB -0.822 30.814 31.823 -0.312 0.000 0.662 78 V HN 0.902 nan 8.190 nan 0.000 0.455 79 D N -0.466 119.926 120.400 -0.013 0.000 2.117 79 D HA -0.157 4.484 4.640 0.002 0.000 0.198 79 D C 2.211 178.532 176.300 0.034 0.000 0.982 79 D CA 1.128 55.134 54.000 0.009 0.000 0.828 79 D CB -0.065 40.733 40.800 -0.004 0.000 0.967 79 D HN 0.507 nan 8.370 nan 0.000 0.464 80 E N 0.266 120.486 120.200 0.033 0.000 2.106 80 E HA -0.134 4.218 4.350 0.002 0.000 0.192 80 E C 1.986 178.614 176.600 0.047 0.000 0.984 80 E CA 0.738 57.159 56.400 0.035 0.000 0.806 80 E CB 0.092 29.812 29.700 0.033 0.000 0.750 80 E HN 0.144 nan 8.360 nan 0.000 0.458 81 A N 1.054 123.920 122.820 0.077 0.000 1.883 81 A HA -0.209 4.113 4.320 0.002 0.000 0.217 81 A C 2.113 179.751 177.584 0.090 0.000 1.186 81 A CA 1.397 53.489 52.037 0.093 0.000 0.624 81 A CB -0.645 18.468 19.000 0.188 0.000 0.822 81 A HN 0.259 nan 8.150 nan 0.000 0.444 82 I N -0.296 120.356 120.570 0.136 0.000 2.286 82 I HA -0.260 3.912 4.170 0.002 0.000 0.248 82 I C 2.910 179.060 176.117 0.055 0.000 1.115 82 I CA 1.043 62.412 61.300 0.115 0.000 1.392 82 I CB -0.223 37.862 38.000 0.141 0.000 1.065 82 I HN 0.352 nan 8.210 nan 0.000 0.418 83 A N 0.520 123.366 122.820 0.043 0.000 1.933 83 A HA -0.111 4.210 4.320 0.002 0.000 0.218 83 A C 2.443 180.034 177.584 0.011 0.000 1.175 83 A CA 1.623 53.674 52.037 0.024 0.000 0.628 83 A CB -0.772 18.240 19.000 0.020 0.000 0.814 83 A HN 0.417 nan 8.150 nan 0.000 0.444 84 A N -1.456 121.369 122.820 0.008 0.000 2.172 84 A HA -0.037 4.285 4.320 0.002 0.000 0.216 84 A C 2.005 179.577 177.584 -0.020 0.000 1.154 84 A CA 1.314 53.346 52.037 -0.009 0.000 0.701 84 A CB -1.020 17.969 19.000 -0.019 0.000 0.789 84 A HN 0.593 nan 8.150 nan 0.000 0.465 85 C N -1.801 117.491 119.300 -0.013 0.000 2.464 85 C HA 0.426 4.887 4.460 0.002 0.000 0.278 85 C C 1.913 176.891 174.990 -0.021 0.000 1.375 85 C CA 0.419 59.422 59.018 -0.025 0.000 1.761 85 C CB -1.396 26.331 27.740 -0.022 0.000 1.944 85 C HN 1.054 nan 8.230 nan 0.000 0.509 86 G N 0.439 109.233 108.800 -0.010 0.000 2.542 86 G HA2 -0.182 3.779 3.960 0.002 0.000 0.235 86 G HA3 -0.182 3.779 3.960 0.002 0.000 0.235 86 G C -1.217 173.679 174.900 -0.006 0.000 1.286 86 G CA -0.042 45.052 45.100 -0.009 0.000 0.904 86 G HN 0.360 nan 8.290 nan 0.000 0.577 87 D N 0.992 121.387 120.400 -0.009 0.000 2.443 87 D HA 0.515 5.156 4.640 0.002 0.000 0.221 87 D C 0.448 176.740 176.300 -0.013 0.000 1.097 87 D CA 0.610 54.606 54.000 -0.007 0.000 0.865 87 D CB 1.245 42.041 40.800 -0.007 0.000 1.034 87 D HN 1.042 nan 8.370 nan 0.000 0.511 88 V N 1.187 121.093 119.914 -0.014 0.000 3.040 88 V HA 0.607 4.728 4.120 0.002 0.000 0.312 88 V C -1.865 174.220 176.094 -0.016 0.000 1.115 88 V CA -1.539 60.748 62.300 -0.021 0.000 0.998 88 V CB 1.599 33.403 31.823 -0.032 0.000 1.042 88 V HN 0.143 nan 8.190 nan 0.000 0.433 89 P HA 0.110 nan 4.420 nan 0.000 0.217 89 P C 0.104 177.401 177.300 -0.007 0.000 1.151 89 P CA 1.015 64.108 63.100 -0.012 0.000 0.828 89 P CB 0.387 32.077 31.700 -0.017 0.000 0.788 90 E N -0.671 119.517 120.200 -0.021 0.000 2.321 90 E HA 0.458 4.809 4.350 0.002 0.000 0.278 90 E C -1.364 175.209 176.600 -0.045 0.000 0.902 90 E CA -0.656 55.735 56.400 -0.015 0.000 0.758 90 E CB 1.579 31.272 29.700 -0.012 0.000 1.213 90 E HN -0.134 nan 8.360 nan 0.000 0.426 91 I N 4.323 124.873 120.570 -0.034 0.000 2.378 91 I HA 0.302 4.473 4.170 0.002 0.000 0.291 91 I C -0.328 175.733 176.117 -0.093 0.000 0.992 91 I CA -0.808 60.451 61.300 -0.068 0.000 1.154 91 I CB 1.333 39.309 38.000 -0.041 0.000 1.315 91 I HN 0.407 nan 8.210 nan 0.000 0.448 92 M N 6.611 126.121 119.600 -0.149 0.000 2.180 92 M HA 0.384 4.865 4.480 0.002 0.000 0.350 92 M C -0.566 175.630 176.300 -0.174 0.000 1.125 92 M CA -0.752 54.446 55.300 -0.169 0.000 1.031 92 M CB 1.403 33.845 32.600 -0.263 0.000 1.623 92 M HN 0.137 nan 8.290 nan 0.000 0.451 93 V N 5.670 125.501 119.914 -0.139 0.000 2.383 93 V HA 0.335 4.456 4.120 0.002 0.000 0.275 93 V C 1.078 177.187 176.094 0.024 0.000 1.036 93 V CA -0.370 61.812 62.300 -0.196 0.000 0.889 93 V CB 1.213 32.843 31.823 -0.322 0.000 0.985 93 V HN 0.880 nan 8.190 nan 0.000 0.459 94 I N 2.181 122.742 120.570 -0.014 0.000 3.914 94 I HA 0.722 4.893 4.170 0.002 0.000 0.333 94 I C 0.652 176.734 176.117 -0.058 0.000 1.449 94 I CA 0.175 61.555 61.300 0.134 0.000 1.135 94 I CB -0.039 38.087 38.000 0.209 0.000 1.073 94 I HN 0.768 nan 8.210 nan 0.000 0.401 95 G N 0.673 109.151 108.800 -0.536 0.000 2.566 95 G HA2 0.017 3.979 3.960 0.002 0.000 0.599 95 G HA3 0.017 3.979 3.960 0.002 0.000 0.599 95 G C -0.033 174.650 174.900 -0.362 0.000 1.292 95 G CA -0.571 43.964 45.100 -0.942 0.000 0.922 95 G HN 0.630 nan 8.290 nan 0.000 0.514 96 G N -0.931 107.743 108.800 -0.209 0.000 2.514 96 G HA2 0.572 4.533 3.960 0.002 0.000 0.245 96 G HA3 0.572 4.533 3.960 0.002 0.000 0.245 96 G C 1.710 176.458 174.900 -0.253 0.000 1.488 96 G CA 1.084 46.060 45.100 -0.207 0.000 1.063 96 G HN 1.971 nan 8.290 nan 0.000 0.557 97 G N -0.571 108.264 108.800 0.058 0.000 2.553 97 G HA2 -0.300 3.661 3.960 0.002 0.000 0.218 97 G HA3 -0.300 3.661 3.960 0.002 0.000 0.218 97 G C 1.817 176.799 174.900 0.137 0.000 1.195 97 G CA 1.355 46.574 45.100 0.198 0.000 0.779 97 G HN 0.566 nan 8.290 nan 0.000 0.577 98 R N -0.222 120.336 120.500 0.097 0.000 2.091 98 R HA -0.047 4.294 4.340 0.002 0.000 0.238 98 R C 2.665 179.025 176.300 0.099 0.000 1.136 98 R CA 1.569 57.725 56.100 0.094 0.000 0.959 98 R CB -0.332 30.026 30.300 0.097 0.000 0.856 98 R HN 0.300 nan 8.270 nan 0.000 0.437 99 V N 0.218 120.170 119.914 0.062 0.000 2.427 99 V HA -0.224 3.897 4.120 0.002 0.000 0.248 99 V C 1.903 178.158 176.094 0.269 0.000 1.051 99 V CA 1.498 63.891 62.300 0.154 0.000 1.048 99 V CB -0.692 31.148 31.823 0.028 0.000 0.666 99 V HN 0.294 nan 8.190 nan 0.000 0.456 100 Y N 0.925 121.325 120.300 0.167 0.000 2.128 100 Y HA -0.214 4.336 4.550 0.001 0.000 0.284 100 Y C 2.579 178.505 175.900 0.042 0.000 1.154 100 Y CA 1.388 59.539 58.100 0.085 0.000 1.149 100 Y CB -0.823 37.588 38.460 -0.082 0.000 0.976 100 Y HN 0.311 nan 8.280 nan 0.000 0.505 101 E N -0.180 120.127 120.200 0.179 0.000 2.097 101 E HA -0.302 4.049 4.350 0.002 0.000 0.196 101 E C 2.177 178.830 176.600 0.087 0.000 1.000 101 E CA 1.706 58.160 56.400 0.091 0.000 0.804 101 E CB -0.178 29.564 29.700 0.071 0.000 0.740 101 E HN 0.584 nan 8.360 nan 0.000 0.454 102 Q N -0.919 118.935 119.800 0.089 0.000 2.119 102 Q HA -0.119 4.222 4.340 0.002 0.000 0.201 102 Q C 1.665 177.598 176.000 -0.111 0.000 0.972 102 Q CA 1.159 56.938 55.803 -0.039 0.000 0.847 102 Q CB 0.042 28.709 28.738 -0.120 0.000 0.903 102 Q HN 0.271 nan 8.270 nan 0.000 0.433 103 F N -0.660 119.345 119.950 0.092 0.000 2.619 103 F HA -0.013 4.516 4.527 0.004 0.000 0.293 103 F C 1.766 177.649 175.800 0.138 0.000 1.119 103 F CA -0.063 58.003 58.000 0.110 0.000 1.445 103 F CB 0.037 39.115 39.000 0.129 0.000 1.119 103 F HN 0.055 nan 8.300 nan 0.000 0.573 104 L N 1.898 123.302 121.223 0.303 0.000 2.021 104 L HA -0.174 4.168 4.340 0.002 0.000 0.215 104 L C -0.701 176.334 176.870 0.276 0.000 1.074 104 L CA 2.280 57.284 54.840 0.274 0.000 0.760 104 L CB -1.644 40.518 42.059 0.172 0.000 0.889 104 L HN -0.080 nan 8.230 nan 0.000 0.433 105 P HA -0.142 nan 4.420 nan 0.000 0.225 105 P C 0.918 178.291 177.300 0.122 0.000 1.148 105 P CA 1.510 64.693 63.100 0.139 0.000 0.779 105 P CB -0.059 31.686 31.700 0.077 0.000 0.780 106 K N -1.250 119.240 120.400 0.150 0.000 2.353 106 K HA 0.297 4.618 4.320 0.002 0.000 0.195 106 K C 0.884 177.601 176.600 0.194 0.000 1.031 106 K CA -0.200 56.172 56.287 0.142 0.000 1.079 106 K CB 0.377 32.964 32.500 0.145 0.000 0.857 106 K HN 0.034 nan 8.250 nan 0.000 0.535 107 A N 0.987 123.970 122.820 0.271 0.000 2.322 107 A HA 0.147 4.468 4.320 0.002 0.000 0.269 107 A C 0.592 178.345 177.584 0.282 0.000 1.094 107 A CA -0.236 51.990 52.037 0.314 0.000 0.807 107 A CB 0.634 19.881 19.000 0.412 0.000 1.047 107 A HN 0.047 nan 8.150 nan 0.000 0.487 108 Q N -0.258 119.688 119.800 0.244 0.000 2.246 108 Q HA 0.214 4.555 4.340 0.002 0.000 0.222 108 Q C -0.191 175.982 176.000 0.289 0.000 0.851 108 Q CA 0.642 56.526 55.803 0.135 0.000 0.945 108 Q CB 0.644 29.430 28.738 0.080 0.000 1.122 108 Q HN 0.737 nan 8.270 nan 0.000 0.508 109 K N 0.043 120.697 120.400 0.422 0.000 2.527 109 K HA 0.561 4.882 4.320 0.002 0.000 0.260 109 K C -1.703 175.024 176.600 0.213 0.000 0.937 109 K CA -0.398 56.093 56.287 0.339 0.000 0.826 109 K CB 1.582 34.165 32.500 0.139 0.000 1.359 109 K HN -0.094 nan 8.250 nan 0.000 0.434 110 L N 3.498 124.702 121.223 -0.031 0.000 2.410 110 L HA 0.490 4.832 4.340 0.002 0.000 0.270 110 L C -1.461 175.327 176.870 -0.136 0.000 0.983 110 L CA -0.951 53.795 54.840 -0.156 0.000 0.822 110 L CB 1.601 43.308 42.059 -0.586 0.000 1.285 110 L HN 0.600 nan 8.230 nan 0.000 0.409 111 Y N 3.947 124.231 120.300 -0.027 0.000 2.402 111 Y HA 0.576 5.127 4.550 0.002 0.000 0.332 111 Y C -0.255 175.691 175.900 0.077 0.000 0.960 111 Y CA -0.477 57.702 58.100 0.131 0.000 1.228 111 Y CB 1.256 39.783 38.460 0.112 0.000 1.120 111 Y HN 0.296 nan 8.280 nan 0.000 0.491 112 L N 2.989 124.294 121.223 0.137 0.000 2.346 112 L HA 0.667 5.008 4.340 0.002 0.000 0.274 112 L C -0.267 176.515 176.870 -0.147 0.000 1.007 112 L CA -0.768 53.979 54.840 -0.154 0.000 0.818 112 L CB 2.254 44.016 42.059 -0.496 0.000 1.284 112 L HN 0.435 nan 8.230 nan 0.000 0.424 113 T N 0.922 115.340 114.554 -0.228 0.000 2.770 113 T HA 0.375 4.726 4.350 0.002 0.000 0.283 113 T C -0.521 173.934 174.700 -0.409 0.000 0.988 113 T CA -0.506 61.471 62.100 -0.205 0.000 0.957 113 T CB 0.322 69.155 68.868 -0.059 0.000 0.930 113 T HN 0.330 nan 8.240 nan 0.000 0.443 114 H N 3.788 122.763 119.070 -0.158 0.000 2.556 114 H HA 0.386 4.943 4.556 0.002 0.000 0.310 114 H C -0.046 175.169 175.328 -0.187 0.000 1.057 114 H CA -0.350 55.603 56.048 -0.159 0.000 1.264 114 H CB 0.965 30.664 29.762 -0.104 0.000 1.404 114 H HN 0.475 nan 8.280 nan 0.000 0.462 115 I N 2.370 122.828 120.570 -0.185 0.000 2.353 115 I HA 0.009 4.180 4.170 0.002 0.000 0.293 115 I C 0.386 176.426 176.117 -0.127 0.000 0.992 115 I CA -0.534 60.593 61.300 -0.287 0.000 1.268 115 I CB 1.262 38.770 38.000 -0.821 0.000 1.387 115 I HN 0.449 nan 8.210 nan 0.000 0.478 116 D N 6.265 126.658 120.400 -0.011 0.000 2.494 116 D HA 0.535 5.176 4.640 0.002 0.000 0.217 116 D C -0.646 175.752 176.300 0.164 0.000 1.153 116 D CA 0.050 54.093 54.000 0.071 0.000 0.954 116 D CB 0.438 41.303 40.800 0.107 0.000 1.034 116 D HN 0.664 nan 8.370 nan 0.000 0.518 117 A N 3.530 126.417 122.820 0.111 0.000 2.509 117 A HA 0.279 4.600 4.320 0.002 0.000 0.282 117 A C -0.553 177.114 177.584 0.139 0.000 1.054 117 A CA -0.836 51.313 52.037 0.187 0.000 0.820 117 A CB 0.840 19.892 19.000 0.088 0.000 1.333 117 A HN 0.414 nan 8.150 nan 0.000 0.409 118 E N 2.144 122.421 120.200 0.129 0.000 2.180 118 E HA 0.483 4.834 4.350 0.002 0.000 0.283 118 E C -0.471 176.193 176.600 0.105 0.000 1.061 118 E CA -0.262 56.197 56.400 0.099 0.000 0.861 118 E CB 0.619 30.364 29.700 0.076 0.000 1.056 118 E HN 0.702 nan 8.360 nan 0.000 0.407 119 V N 1.512 121.486 119.914 0.101 0.000 2.876 119 V HA 0.421 4.542 4.120 0.002 0.000 0.312 119 V C -0.340 175.792 176.094 0.064 0.000 1.085 119 V CA -1.159 61.191 62.300 0.084 0.000 0.945 119 V CB 1.705 33.579 31.823 0.085 0.000 1.017 119 V HN 0.729 nan 8.190 nan 0.000 0.428 120 E N 1.726 121.958 120.200 0.053 0.000 2.052 120 E HA 0.616 4.967 4.350 0.002 0.000 0.283 120 E C 0.055 176.684 176.600 0.049 0.000 1.071 120 E CA 0.027 56.461 56.400 0.057 0.000 0.851 120 E CB 0.754 30.484 29.700 0.050 0.000 1.066 120 E HN 1.126 nan 8.360 nan 0.000 0.396 121 G N 3.188 112.028 108.800 0.067 0.000 2.733 121 G HA2 0.175 4.136 3.960 0.002 0.000 0.288 121 G HA3 0.175 4.136 3.960 0.002 0.000 0.288 121 G C -0.067 174.908 174.900 0.125 0.000 1.373 121 G CA -0.311 44.827 45.100 0.062 0.000 0.895 121 G HN 0.602 nan 8.290 nan 0.000 0.479 122 D N -0.881 119.583 120.400 0.107 0.000 2.113 122 D HA 0.032 4.673 4.640 0.002 0.000 0.206 122 D C 1.299 177.740 176.300 0.235 0.000 0.979 122 D CA 1.479 55.558 54.000 0.133 0.000 0.862 122 D CB -0.866 39.976 40.800 0.070 0.000 1.013 122 D HN 0.466 nan 8.370 nan 0.000 0.455 123 T N -1.420 113.266 114.554 0.221 0.000 2.909 123 T HA 0.387 4.739 4.350 0.002 0.000 0.286 123 T C -0.219 174.686 174.700 0.341 0.000 1.002 123 T CA -0.692 61.588 62.100 0.300 0.000 1.074 123 T CB 1.351 70.342 68.868 0.205 0.000 0.984 123 T HN 0.182 nan 8.240 nan 0.000 0.495 124 H N 0.200 119.365 119.070 0.159 0.000 2.621 124 H HA 0.381 4.938 4.556 0.002 0.000 0.360 124 H C -0.682 174.797 175.328 0.253 0.000 1.163 124 H CA -0.807 55.355 56.048 0.191 0.000 1.194 124 H CB 1.714 31.561 29.762 0.142 0.000 1.649 124 H HN 0.542 nan 8.280 nan 0.000 0.532 125 F N 3.281 123.344 119.950 0.189 0.000 2.444 125 F HA 0.163 4.692 4.527 0.003 0.000 0.331 125 F C -1.993 173.917 175.800 0.183 0.000 1.167 125 F CA -1.913 56.170 58.000 0.139 0.000 1.262 125 F CB 0.472 39.497 39.000 0.043 0.000 1.196 125 F HN 0.333 nan 8.300 nan 0.000 0.583 126 P HA 0.031 nan 4.420 nan 0.000 0.269 126 P C -1.406 175.930 177.300 0.060 0.000 1.215 126 P CA -0.125 62.870 63.100 -0.174 0.000 0.780 126 P CB 0.414 31.959 31.700 -0.260 0.000 0.898 127 D N 1.406 121.858 120.400 0.087 0.000 2.343 127 D HA 0.115 4.756 4.640 0.002 0.000 0.255 127 D C -0.930 175.448 176.300 0.131 0.000 1.187 127 D CA -0.145 53.899 54.000 0.074 0.000 0.875 127 D CB -0.181 40.635 40.800 0.027 0.000 1.136 127 D HN 0.242 nan 8.370 nan 0.000 0.469 128 Y N 1.167 121.544 120.300 0.128 0.000 2.331 128 Y HA 0.357 4.908 4.550 0.002 0.000 0.338 128 Y C 0.133 176.160 175.900 0.211 0.000 0.992 128 Y CA -1.606 56.594 58.100 0.168 0.000 1.121 128 Y CB 0.317 38.778 38.460 0.002 0.000 1.184 128 Y HN 0.364 nan 8.280 nan 0.000 0.469 129 E N 6.660 127.060 120.200 0.333 0.000 2.383 129 E HA 0.042 4.393 4.350 0.002 0.000 0.257 129 E C -1.637 175.169 176.600 0.343 0.000 1.079 129 E CA -1.476 55.069 56.400 0.241 0.000 0.934 129 E CB 0.784 30.600 29.700 0.193 0.000 0.978 129 E HN 0.520 nan 8.360 nan 0.000 0.462 130 P HA -0.230 nan 4.420 nan 0.000 0.218 130 P C 0.687 178.121 177.300 0.223 0.000 1.146 130 P CA 1.116 64.343 63.100 0.212 0.000 0.820 130 P CB 0.215 31.970 31.700 0.092 0.000 0.778 131 D N -0.363 120.140 120.400 0.172 0.000 2.224 131 D HA -0.110 4.531 4.640 0.002 0.000 0.205 131 D C 0.895 177.255 176.300 0.099 0.000 0.965 131 D CA 0.872 54.942 54.000 0.117 0.000 0.852 131 D CB -0.149 40.695 40.800 0.073 0.000 0.947 131 D HN 0.088 nan 8.370 nan 0.000 0.494 132 D N -1.033 119.443 120.400 0.126 0.000 2.339 132 D HA 0.021 4.662 4.640 0.002 0.000 0.217 132 D C -0.149 175.965 176.300 -0.311 0.000 1.050 132 D CA 0.175 54.106 54.000 -0.116 0.000 0.856 132 D CB 0.116 40.760 40.800 -0.259 0.000 0.922 132 D HN 0.253 nan 8.370 nan 0.000 0.518 133 W N 0.870 122.241 121.300 0.118 0.000 2.936 133 W HA 0.377 5.037 4.660 0.001 0.000 0.338 133 W C -0.053 176.521 176.519 0.092 0.000 1.121 133 W CA -0.907 56.502 57.345 0.106 0.000 1.209 133 W CB 1.612 31.162 29.460 0.150 0.000 1.420 133 W HN -0.379 nan 8.180 nan 0.000 0.516 134 E N 1.445 121.839 120.200 0.324 0.000 2.176 134 E HA 0.339 4.691 4.350 0.002 0.000 0.267 134 E C -0.659 176.062 176.600 0.201 0.000 0.893 134 E CA -0.481 56.044 56.400 0.208 0.000 0.761 134 E CB 1.693 31.467 29.700 0.125 0.000 1.133 134 E HN 0.275 nan 8.360 nan 0.000 0.409 135 S N 3.109 118.906 115.700 0.162 0.000 2.498 135 S HA 0.073 4.544 4.470 0.002 0.000 0.281 135 S C 0.713 175.387 174.600 0.123 0.000 1.265 135 S CA -0.272 58.008 58.200 0.134 0.000 1.071 135 S CB 0.487 63.745 63.200 0.097 0.000 0.894 135 S HN 0.482 nan 8.310 nan 0.000 0.491 136 V N 3.386 123.388 119.914 0.147 0.000 3.477 136 V HA 0.611 4.732 4.120 0.002 0.000 0.297 136 V C -0.247 176.004 176.094 0.261 0.000 1.433 136 V CA -0.324 62.071 62.300 0.158 0.000 1.052 136 V CB -1.004 30.897 31.823 0.131 0.000 0.895 136 V HN 0.749 nan 8.190 nan 0.000 0.438 137 F N -0.485 119.507 119.950 0.070 0.000 2.704 137 F HA 0.699 5.227 4.527 0.002 0.000 0.312 137 F C -1.179 174.685 175.800 0.106 0.000 1.108 137 F CA -0.071 57.984 58.000 0.092 0.000 1.005 137 F CB 1.231 40.305 39.000 0.122 0.000 1.277 137 F HN -0.086 nan 8.300 nan 0.000 0.445 138 S N 3.405 118.538 115.700 -0.946 0.000 2.537 138 S HA 0.644 5.115 4.470 0.002 0.000 0.270 138 S C -1.980 172.091 174.600 -0.881 0.000 1.142 138 S CA -0.475 57.288 58.200 -0.728 0.000 0.870 138 S CB 1.812 64.828 63.200 -0.308 0.000 1.112 138 S HN 0.870 nan 8.310 nan 0.000 0.466 139 E N 2.626 122.543 120.200 -0.471 0.000 2.415 139 E HA 0.292 4.643 4.350 0.002 0.000 0.302 139 E C -1.938 174.494 176.600 -0.279 0.000 0.907 139 E CA -0.480 55.736 56.400 -0.305 0.000 0.798 139 E CB 0.724 30.364 29.700 -0.100 0.000 1.315 139 E HN 0.439 nan 8.360 nan 0.000 0.396 140 F N 4.854 124.473 119.950 -0.551 0.000 2.385 140 F HA 0.476 5.004 4.527 0.002 0.000 0.336 140 F C -0.672 174.525 175.800 -1.005 0.000 1.100 140 F CA 0.056 57.680 58.000 -0.626 0.000 1.116 140 F CB 0.744 39.494 39.000 -0.416 0.000 1.166 140 F HN 0.460 nan 8.300 nan 0.000 0.511 141 H N 3.840 121.916 119.070 -1.656 0.000 2.865 141 H HA 0.198 4.755 4.556 0.002 0.000 0.362 141 H C -1.105 173.154 175.328 -1.783 0.000 1.114 141 H CA -0.856 54.300 56.048 -1.487 0.000 1.208 141 H CB 1.997 30.839 29.762 -1.534 0.000 1.727 141 H HN 0.536 nan 8.280 nan 0.000 0.534 142 D N 0.804 120.631 120.400 -0.955 0.000 2.388 142 D HA 0.437 5.078 4.640 0.002 0.000 0.254 142 D C 0.220 176.352 176.300 -0.280 0.000 1.111 142 D CA -0.384 53.264 54.000 -0.586 0.000 0.993 142 D CB 1.569 42.218 40.800 -0.251 0.000 1.118 142 D HN 0.656 nan 8.370 nan 0.000 0.502 143 A N 0.930 123.677 122.820 -0.122 0.000 2.409 143 A HA 0.432 4.753 4.320 0.002 0.000 0.246 143 A C 0.055 177.635 177.584 -0.007 0.000 1.099 143 A CA 0.277 52.307 52.037 -0.012 0.000 0.789 143 A CB 0.176 19.167 19.000 -0.015 0.000 1.053 143 A HN 0.734 nan 8.150 nan 0.000 0.503 144 D N -2.881 117.536 120.400 0.028 0.000 2.970 144 D HA 0.467 5.108 4.640 0.002 0.000 0.344 144 D C 0.654 176.970 176.300 0.028 0.000 1.365 144 D CA 0.156 54.171 54.000 0.025 0.000 0.910 144 D CB 0.302 41.122 40.800 0.034 0.000 1.445 144 D HN 0.663 nan 8.370 nan 0.000 0.532 145 A N -0.259 122.576 122.820 0.026 0.000 1.873 145 A HA -0.255 4.066 4.320 0.002 0.000 0.218 145 A C 2.004 179.605 177.584 0.029 0.000 1.193 145 A CA 2.535 54.586 52.037 0.023 0.000 0.629 145 A CB -1.034 17.980 19.000 0.023 0.000 0.826 145 A HN 0.572 nan 8.150 nan 0.000 0.447 146 Q N -0.707 119.115 119.800 0.036 0.000 2.165 146 Q HA 0.035 4.376 4.340 0.002 0.000 0.197 146 Q C -0.144 175.885 176.000 0.048 0.000 0.952 146 Q CA 0.346 56.172 55.803 0.038 0.000 0.848 146 Q CB 0.001 28.760 28.738 0.035 0.000 0.931 146 Q HN 0.558 nan 8.270 nan 0.000 0.470 147 N N 1.071 119.808 118.700 0.063 0.000 2.414 147 N HA 0.018 4.759 4.740 0.002 0.000 0.256 147 N C 0.497 176.075 175.510 0.114 0.000 1.029 147 N CA 0.096 53.196 53.050 0.083 0.000 0.948 147 N CB 1.688 40.251 38.487 0.126 0.000 1.102 147 N HN 0.142 nan 8.380 nan 0.000 0.496 148 S N 1.799 117.599 115.700 0.166 0.000 2.447 148 S HA -0.077 4.394 4.470 0.002 0.000 0.233 148 S C 0.277 174.921 174.600 0.073 0.000 1.006 148 S CA 0.934 59.239 58.200 0.175 0.000 0.957 148 S CB -0.066 63.303 63.200 0.280 0.000 0.773 148 S HN 0.615 nan 8.310 nan 0.000 0.507 149 H N 0.673 119.795 119.070 0.086 0.000 2.949 149 H HA 0.639 5.196 4.556 0.002 0.000 0.356 149 H C -0.398 174.989 175.328 0.099 0.000 1.212 149 H CA -0.535 55.557 56.048 0.073 0.000 1.136 149 H CB 1.472 31.261 29.762 0.045 0.000 1.869 149 H HN 0.261 nan 8.280 nan 0.000 0.556 150 S N 0.761 116.550 115.700 0.148 0.000 2.584 150 S HA 0.530 5.001 4.470 0.002 0.000 0.273 150 S C -0.839 173.736 174.600 -0.041 0.000 1.311 150 S CA -0.539 57.609 58.200 -0.088 0.000 1.034 150 S CB 0.130 63.319 63.200 -0.019 0.000 0.939 150 S HN 0.636 nan 8.310 nan 0.000 0.513 151 Y N -1.562 118.530 120.300 -0.347 0.000 2.597 151 Y HA 0.761 5.312 4.550 0.002 0.000 0.340 151 Y C -0.910 174.752 175.900 -0.396 0.000 1.097 151 Y CA -1.720 56.170 58.100 -0.350 0.000 1.037 151 Y CB 0.680 38.845 38.460 -0.491 0.000 1.305 151 Y HN 0.861 nan 8.280 nan 0.000 0.463 152 C N 3.362 122.521 119.300 -0.235 0.000 2.431 152 C HA 0.770 5.231 4.460 0.002 0.000 0.321 152 C C -1.244 173.603 174.990 -0.238 0.000 1.202 152 C CA -0.796 58.101 59.018 -0.201 0.000 1.398 152 C CB -0.777 26.998 27.740 0.059 0.000 2.047 152 C HN 0.656 nan 8.230 nan 0.000 0.465 153 F N 3.630 123.518 119.950 -0.103 0.000 2.379 153 F HA 0.649 5.177 4.527 0.002 0.000 0.332 153 F C 0.452 176.189 175.800 -0.104 0.000 1.096 153 F CA -0.127 57.673 58.000 -0.333 0.000 1.105 153 F CB 0.954 39.523 39.000 -0.719 0.000 1.189 153 F HN 0.642 nan 8.300 nan 0.000 0.515 154 E N 2.611 122.962 120.200 0.253 0.000 2.352 154 E HA 0.552 4.903 4.350 0.002 0.000 0.280 154 E C -1.899 174.903 176.600 0.336 0.000 0.930 154 E CA -0.537 56.032 56.400 0.281 0.000 0.765 154 E CB 1.878 31.713 29.700 0.225 0.000 1.219 154 E HN 0.582 nan 8.360 nan 0.000 0.434 155 I N 4.497 125.272 120.570 0.341 0.000 2.406 155 I HA 0.364 4.535 4.170 0.002 0.000 0.290 155 I C -0.948 175.209 176.117 0.067 0.000 0.999 155 I CA -0.766 60.605 61.300 0.118 0.000 1.124 155 I CB 1.268 39.291 38.000 0.038 0.000 1.289 155 I HN 0.403 nan 8.210 nan 0.000 0.441 156 L N 6.315 127.532 121.223 -0.010 0.000 2.341 156 L HA 0.567 4.908 4.340 0.002 0.000 0.267 156 L C -0.482 176.548 176.870 0.266 0.000 1.009 156 L CA -0.424 54.486 54.840 0.117 0.000 0.819 156 L CB 1.828 43.915 42.059 0.048 0.000 1.323 156 L HN 0.495 nan 8.230 nan 0.000 0.425 157 E N 0.349 120.774 120.200 0.376 0.000 2.288 157 E HA 0.494 4.845 4.350 0.002 0.000 0.268 157 E C -1.218 175.510 176.600 0.213 0.000 0.885 157 E CA -1.230 55.363 56.400 0.322 0.000 0.767 157 E CB 2.433 32.206 29.700 0.122 0.000 1.220 157 E HN 0.276 nan 8.360 nan 0.000 0.427 158 R N 2.398 122.785 120.500 -0.188 0.000 2.421 158 R HA 0.069 4.410 4.340 0.002 0.000 0.305 158 R C -0.076 176.047 176.300 -0.296 0.000 1.039 158 R CA 0.113 55.806 56.100 -0.677 0.000 1.003 158 R CB 0.273 30.087 30.300 -0.811 0.000 0.959 158 R HN 0.506 nan 8.270 nan 0.000 0.427 159 R N 0.000 120.346 120.500 -0.257 0.000 2.786 159 R HA 0.000 4.341 4.340 0.002 0.000 0.208 159 R CA 0.000 56.026 56.100 -0.123 0.000 0.921 159 R CB 0.000 30.273 30.300 -0.045 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535