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 1jh5_1_E DATA FIRST_RESID 1 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR CIQNMPETLP DATA SEQUENCE NNSCYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.095 176.094 0.002 0.000 1.182 1 V CA 0.000 62.301 62.300 0.001 0.000 1.235 1 V CB 0.000 31.826 31.823 0.004 0.000 1.184 2 T N -0.578 113.981 114.554 0.008 0.000 2.938 2 T HA 0.700 5.050 4.350 0.000 0.000 0.285 2 T C -0.794 173.916 174.700 0.017 0.000 1.028 2 T CA -0.549 61.559 62.100 0.014 0.000 1.005 2 T CB 2.120 71.001 68.868 0.022 0.000 1.157 2 T HN 0.326 nan 8.240 nan 0.000 0.550 3 Q N 1.534 121.351 119.800 0.028 0.000 2.425 3 Q HA 0.310 4.650 4.340 0.000 0.000 0.254 3 Q C -1.068 174.976 176.000 0.074 0.000 1.032 3 Q CA -0.906 54.920 55.803 0.037 0.000 0.798 3 Q CB 1.022 29.782 28.738 0.036 0.000 1.210 3 Q HN 0.583 nan 8.270 nan 0.000 0.491 4 D N 2.111 122.555 120.400 0.073 0.000 2.423 4 D HA 0.139 4.779 4.640 0.000 0.000 0.238 4 D C -0.162 176.221 176.300 0.139 0.000 1.142 4 D CA 0.211 54.273 54.000 0.104 0.000 0.884 4 D CB 0.699 41.560 40.800 0.101 0.000 1.199 4 D HN 0.566 nan 8.370 nan 0.000 0.438 5 C N 0.835 120.217 119.300 0.137 0.000 3.171 5 C HA 0.782 5.242 4.460 0.000 0.000 0.336 5 C C -0.772 174.147 174.990 -0.118 0.000 1.198 5 C CA -1.165 57.918 59.018 0.108 0.000 1.319 5 C CB 0.180 28.076 27.740 0.259 0.000 1.682 5 C HN 0.649 nan 8.230 nan 0.000 0.497 6 L N 1.695 122.749 121.223 -0.282 0.000 2.436 6 L HA 0.727 5.067 4.340 0.000 0.000 0.268 6 L C -0.879 175.634 176.870 -0.595 0.000 0.974 6 L CA -0.020 54.514 54.840 -0.510 0.000 0.826 6 L CB 1.879 43.743 42.059 -0.324 0.000 1.291 6 L HN 0.983 nan 8.230 nan 0.000 0.406 7 Q N 3.410 122.751 119.800 -0.765 0.000 2.375 7 Q HA 0.593 4.933 4.340 0.000 0.000 0.271 7 Q C -1.923 173.894 176.000 -0.306 0.000 1.074 7 Q CA -0.794 54.729 55.803 -0.466 0.000 0.808 7 Q CB 2.177 30.753 28.738 -0.269 0.000 1.327 7 Q HN 0.561 nan 8.270 nan 0.000 0.441 8 L N 3.365 124.423 121.223 -0.274 0.000 2.333 8 L HA 0.622 4.962 4.340 0.000 0.000 0.269 8 L C -0.577 176.308 176.870 0.024 0.000 1.010 8 L CA -0.545 54.181 54.840 -0.190 0.000 0.818 8 L CB 1.849 43.596 42.059 -0.521 0.000 1.306 8 L HN 0.688 nan 8.230 nan 0.000 0.430 9 I N 0.862 121.594 120.570 0.269 0.000 2.608 9 I HA 0.555 4.725 4.170 0.000 0.000 0.295 9 I C -0.025 176.441 176.117 0.582 0.000 1.049 9 I CA -1.051 60.496 61.300 0.411 0.000 1.063 9 I CB 2.148 40.309 38.000 0.267 0.000 1.248 9 I HN 0.691 nan 8.210 nan 0.000 0.424 10 A N 3.115 126.238 122.820 0.505 0.000 2.520 10 A HA 0.057 4.377 4.320 0.000 0.000 0.245 10 A C -0.210 177.447 177.584 0.121 0.000 1.072 10 A CA 0.151 52.310 52.037 0.204 0.000 0.761 10 A CB -0.117 18.911 19.000 0.048 0.000 1.004 10 A HN 0.703 nan 8.150 nan 0.000 0.499 11 D N 2.238 122.664 120.400 0.043 0.000 2.468 11 D HA 0.211 4.851 4.640 0.000 0.000 0.218 11 D C 1.159 177.456 176.300 -0.005 0.000 1.155 11 D CA 0.414 54.437 54.000 0.038 0.000 0.924 11 D CB 0.131 40.953 40.800 0.036 0.000 1.029 11 D HN 0.418 nan 8.370 nan 0.000 0.515 12 S N 2.258 117.964 115.700 0.010 0.000 2.889 12 S HA -0.052 4.418 4.470 0.000 0.000 0.235 12 S C 0.719 175.316 174.600 -0.004 0.000 0.978 12 S CA 0.142 58.339 58.200 -0.004 0.000 1.010 12 S CB -0.209 62.996 63.200 0.010 0.000 0.799 12 S HN 0.590 nan 8.310 nan 0.000 0.534 13 E N 0.748 120.946 120.200 -0.004 0.000 3.029 13 E HA 0.130 4.480 4.350 0.000 0.000 0.196 13 E C -0.520 176.075 176.600 -0.008 0.000 0.973 13 E CA -0.070 56.329 56.400 -0.002 0.000 1.242 13 E CB 1.159 30.864 29.700 0.008 0.000 1.056 13 E HN 0.720 nan 8.360 nan 0.000 0.469 14 T N -2.237 112.304 114.554 -0.021 0.000 2.894 14 T HA 0.471 4.821 4.350 0.000 0.000 0.309 14 T C -3.023 171.653 174.700 -0.039 0.000 1.208 14 T CA -2.069 60.016 62.100 -0.025 0.000 1.016 14 T CB 1.823 70.676 68.868 -0.025 0.000 1.192 14 T HN -0.273 nan 8.240 nan 0.000 0.491 15 P HA 0.229 nan 4.420 nan 0.000 0.269 15 P C 0.233 177.503 177.300 -0.051 0.000 1.209 15 P CA -0.197 62.881 63.100 -0.036 0.000 0.776 15 P CB 0.168 31.854 31.700 -0.023 0.000 0.876 16 T N 0.877 115.397 114.554 -0.057 0.000 2.769 16 T HA 0.258 4.608 4.350 0.000 0.000 0.293 16 T C 0.569 175.255 174.700 -0.022 0.000 0.931 16 T CA -0.572 61.485 62.100 -0.071 0.000 1.139 16 T CB -0.663 68.156 68.868 -0.082 0.000 0.881 16 T HN 0.168 nan 8.240 nan 0.000 0.532 17 I N 2.777 123.343 120.570 -0.006 0.000 2.826 17 I HA -0.009 4.161 4.170 0.000 0.000 0.295 17 I C 0.751 176.949 176.117 0.136 0.000 1.213 17 I CA 0.324 61.650 61.300 0.044 0.000 1.436 17 I CB 0.202 38.218 38.000 0.026 0.000 1.348 17 I HN 0.629 nan 8.210 nan 0.000 0.570 18 Q N 6.743 126.602 119.800 0.099 0.000 2.316 18 Q HA 0.594 4.934 4.340 0.000 0.000 0.264 18 Q C -0.884 175.191 176.000 0.125 0.000 0.987 18 Q CA -0.641 55.242 55.803 0.133 0.000 0.852 18 Q CB 1.797 30.577 28.738 0.071 0.000 1.287 18 Q HN 0.505 nan 8.270 nan 0.000 0.448 19 K N 1.218 121.740 120.400 0.202 0.000 2.592 19 K HA 0.446 4.766 4.320 0.000 0.000 0.259 19 K C -0.474 176.216 176.600 0.151 0.000 0.937 19 K CA 0.170 56.532 56.287 0.124 0.000 0.874 19 K CB 0.833 33.343 32.500 0.017 0.000 1.339 19 K HN 0.690 nan 8.250 nan 0.000 0.425 20 G N 3.205 112.027 108.800 0.036 0.000 2.356 20 G HA2 -0.338 3.622 3.960 0.000 0.000 0.296 20 G HA3 -0.338 3.622 3.960 0.000 0.000 0.296 20 G C 0.170 175.057 174.900 -0.022 0.000 1.022 20 G CA 1.402 46.475 45.100 -0.045 0.000 0.961 20 G HN 2.071 nan 8.290 nan 0.000 0.510 21 S N -3.489 112.258 115.700 0.079 0.000 3.581 21 S HA -0.269 4.201 4.470 0.000 0.000 0.354 21 S C 0.108 174.911 174.600 0.339 0.000 1.059 21 S CA 1.648 59.932 58.200 0.141 0.000 1.060 21 S CB -2.028 61.229 63.200 0.095 0.000 0.908 21 S HN 1.698 nan 8.310 nan 0.000 0.475 22 Y N 0.325 120.654 120.300 0.048 0.000 2.499 22 Y HA 0.639 5.189 4.550 0.000 0.000 0.347 22 Y C 0.595 176.452 175.900 -0.071 0.000 0.987 22 Y CA -1.307 56.760 58.100 -0.055 0.000 1.044 22 Y CB 2.323 40.764 38.460 -0.031 0.000 1.245 22 Y HN 0.321 nan 8.280 nan 0.000 0.461 23 T N 4.102 118.548 114.554 -0.180 0.000 2.794 23 T HA 0.573 4.923 4.350 0.000 0.000 0.280 23 T C -1.063 173.402 174.700 -0.391 0.000 0.987 23 T CA -0.405 61.612 62.100 -0.138 0.000 0.993 23 T CB 0.176 68.969 68.868 -0.123 0.000 0.939 23 T HN 0.188 nan 8.240 nan 0.000 0.449 24 F N 1.655 121.550 119.950 -0.091 0.000 2.449 24 F HA 0.435 4.962 4.527 0.000 0.000 0.342 24 F C 0.246 175.863 175.800 -0.304 0.000 1.127 24 F CA -1.203 56.703 58.000 -0.158 0.000 0.975 24 F CB 1.207 40.151 39.000 -0.093 0.000 1.146 24 F HN 0.225 nan 8.300 nan 0.000 0.444 25 V N 5.110 124.794 119.914 -0.382 0.000 2.599 25 V HA 0.090 4.210 4.120 0.000 0.000 0.300 25 V C -2.089 173.453 176.094 -0.919 0.000 1.034 25 V CA -1.290 60.568 62.300 -0.737 0.000 1.115 25 V CB 0.399 31.489 31.823 -1.222 0.000 0.934 25 V HN 0.479 nan 8.190 nan 0.000 0.485 26 P HA 0.160 nan 4.420 nan 0.000 0.280 26 P C -0.770 176.309 177.300 -0.369 0.000 1.300 26 P CA -0.128 62.748 63.100 -0.373 0.000 0.785 26 P CB 0.228 31.815 31.700 -0.188 0.000 0.874 27 W N 4.012 125.336 121.300 0.040 0.000 2.253 27 W HA 0.546 5.206 4.660 0.000 0.000 0.348 27 W C -0.185 176.360 176.519 0.044 0.000 1.229 27 W CA -0.716 56.660 57.345 0.052 0.000 1.335 27 W CB 0.662 30.170 29.460 0.079 0.000 1.165 27 W HN 0.140 nan 8.180 nan 0.000 0.631 28 L N 2.359 123.819 121.223 0.395 0.000 2.543 28 L HA 0.363 4.703 4.340 0.000 0.000 0.265 28 L C -1.066 175.908 176.870 0.172 0.000 0.945 28 L CA -0.955 54.015 54.840 0.217 0.000 0.869 28 L CB 1.385 43.547 42.059 0.172 0.000 1.294 28 L HN 0.322 nan 8.230 nan 0.000 0.405 29 L N 2.942 124.228 121.223 0.106 0.000 2.601 29 L HA 0.149 4.489 4.340 0.000 0.000 0.277 29 L C 1.157 178.071 176.870 0.073 0.000 1.219 29 L CA 1.300 56.170 54.840 0.051 0.000 0.915 29 L CB 0.952 43.030 42.059 0.031 0.000 1.160 29 L HN 0.873 nan 8.230 nan 0.000 0.494 30 S N 4.994 120.727 115.700 0.054 0.000 2.371 30 S HA 0.257 4.727 4.470 0.000 0.000 0.219 30 S C 0.024 174.760 174.600 0.226 0.000 1.040 30 S CA 0.543 58.824 58.200 0.136 0.000 0.958 30 S CB -0.022 63.271 63.200 0.154 0.000 0.860 30 S HN 0.692 nan 8.310 nan 0.000 0.487 31 F N 0.047 120.006 119.950 0.016 0.000 2.725 31 F HA 0.673 5.200 4.527 0.000 0.000 0.309 31 F C -1.362 174.442 175.800 0.006 0.000 1.132 31 F CA -1.154 56.854 58.000 0.013 0.000 0.957 31 F CB 1.080 40.087 39.000 0.012 0.000 1.286 31 F HN -0.002 nan 8.300 nan 0.000 0.440 32 K N 3.226 123.662 120.400 0.060 0.000 2.471 32 K HA 0.627 4.947 4.320 0.000 0.000 0.252 32 K C -1.821 174.873 176.600 0.157 0.000 0.938 32 K CA -0.810 55.440 56.287 -0.062 0.000 0.796 32 K CB 2.084 34.556 32.500 -0.048 0.000 1.161 32 K HN 1.029 nan 8.250 nan 0.000 0.425 33 R N 3.152 123.748 120.500 0.160 0.000 2.476 33 R HA 0.535 4.875 4.340 0.000 0.000 0.305 33 R C -0.409 175.960 176.300 0.114 0.000 0.965 33 R CA 0.396 56.615 56.100 0.199 0.000 0.867 33 R CB 1.460 31.957 30.300 0.328 0.000 1.176 33 R HN 0.925 nan 8.270 nan 0.000 0.447 34 G N 1.539 110.390 108.800 0.083 0.000 2.587 34 G HA2 -0.277 3.683 3.960 0.000 0.000 0.212 34 G HA3 -0.277 3.683 3.960 0.000 0.000 0.212 34 G C 0.132 175.061 174.900 0.048 0.000 1.327 34 G CA -0.050 45.088 45.100 0.064 0.000 0.898 34 G HN 0.830 nan 8.290 nan 0.000 0.551 35 S N -1.649 114.080 115.700 0.048 0.000 2.554 35 S HA 0.544 5.014 4.470 0.000 0.000 0.227 35 S C 2.320 176.947 174.600 0.046 0.000 1.050 35 S CA 1.265 59.488 58.200 0.038 0.000 0.927 35 S CB 0.520 63.740 63.200 0.034 0.000 0.859 35 S HN 2.204 nan 8.310 nan 0.000 0.494 36 A N 1.338 124.205 122.820 0.078 0.000 2.125 36 A HA 0.372 4.692 4.320 0.000 0.000 0.219 36 A C 0.721 178.360 177.584 0.091 0.000 1.156 36 A CA 0.724 52.837 52.037 0.127 0.000 0.671 36 A CB -0.457 18.677 19.000 0.223 0.000 0.794 36 A HN 0.578 nan 8.150 nan 0.000 0.459 37 L N -1.445 119.798 121.223 0.033 0.000 2.388 37 L HA 0.617 4.957 4.340 0.000 0.000 0.264 37 L C -0.542 176.287 176.870 -0.070 0.000 0.998 37 L CA -0.586 54.222 54.840 -0.052 0.000 0.817 37 L CB 2.305 44.315 42.059 -0.082 0.000 1.338 37 L HN 0.178 nan 8.230 nan 0.000 0.414 38 E N 0.328 120.471 120.200 -0.095 0.000 2.433 38 E HA 0.390 4.740 4.350 0.000 0.000 0.278 38 E C -1.587 174.961 176.600 -0.087 0.000 0.976 38 E CA -0.908 55.446 56.400 -0.077 0.000 0.793 38 E CB 2.700 32.371 29.700 -0.048 0.000 1.311 38 E HN 0.499 nan 8.360 nan 0.000 0.460 39 E N 1.329 121.493 120.200 -0.060 0.000 2.277 39 E HA 0.401 4.751 4.350 0.000 0.000 0.274 39 E C -0.643 175.948 176.600 -0.016 0.000 1.022 39 E CA -0.513 55.864 56.400 -0.038 0.000 0.853 39 E CB 1.454 31.147 29.700 -0.011 0.000 1.086 39 E HN 0.107 nan 8.360 nan 0.000 0.397 40 K N 2.699 123.100 120.400 0.002 0.000 2.729 40 K HA 0.052 4.372 4.320 0.000 0.000 0.269 40 K C -1.293 175.320 176.600 0.021 0.000 1.065 40 K CA -0.260 56.029 56.287 0.004 0.000 1.000 40 K CB 0.546 33.037 32.500 -0.015 0.000 1.283 40 K HN 0.650 nan 8.250 nan 0.000 0.491 41 E N 3.115 123.329 120.200 0.024 0.000 2.230 41 E HA -0.342 4.008 4.350 0.000 0.000 0.206 41 E C -0.334 176.299 176.600 0.055 0.000 1.309 41 E CA 0.818 57.231 56.400 0.022 0.000 0.697 41 E CB -1.293 28.404 29.700 -0.006 0.000 1.146 41 E HN 0.935 nan 8.360 nan 0.000 0.363 42 N N -0.509 118.260 118.700 0.116 0.000 2.753 42 N HA -0.228 4.512 4.740 0.000 0.000 0.251 42 N C -0.693 175.011 175.510 0.323 0.000 1.097 42 N CA 1.719 54.915 53.050 0.244 0.000 0.786 42 N CB -0.122 38.459 38.487 0.157 0.000 1.137 42 N HN 0.376 nan 8.380 nan 0.000 0.566 43 K N 0.156 120.668 120.400 0.187 0.000 2.444 43 K HA 0.565 4.885 4.320 0.000 0.000 0.252 43 K C -0.383 176.250 176.600 0.055 0.000 0.993 43 K CA -0.688 55.700 56.287 0.168 0.000 0.847 43 K CB 1.705 34.266 32.500 0.102 0.000 1.340 43 K HN 0.011 nan 8.250 nan 0.000 0.446 44 I N 2.647 123.216 120.570 -0.003 0.000 2.315 44 I HA 0.185 4.355 4.170 0.000 0.000 0.291 44 I C -0.692 175.340 176.117 -0.141 0.000 1.006 44 I CA -0.850 60.361 61.300 -0.149 0.000 1.265 44 I CB 0.920 38.716 38.000 -0.340 0.000 1.387 44 I HN 0.261 nan 8.210 nan 0.000 0.475 45 L N 8.432 129.577 121.223 -0.131 0.000 2.275 45 L HA 0.421 4.761 4.340 0.000 0.000 0.288 45 L C -0.393 176.380 176.870 -0.162 0.000 1.046 45 L CA -0.256 54.510 54.840 -0.124 0.000 0.805 45 L CB 1.489 43.500 42.059 -0.080 0.000 1.193 45 L HN 0.281 nan 8.230 nan 0.000 0.426 46 V N 6.577 126.374 119.914 -0.194 0.000 2.432 46 V HA 0.273 4.393 4.120 0.000 0.000 0.271 46 V C 0.885 176.917 176.094 -0.103 0.000 1.046 46 V CA -0.417 61.749 62.300 -0.224 0.000 0.945 46 V CB 0.758 32.390 31.823 -0.318 0.000 0.992 46 V HN 0.741 nan 8.190 nan 0.000 0.471 47 K N 2.891 123.266 120.400 -0.041 0.000 2.353 47 K HA 0.310 4.630 4.320 0.000 0.000 0.195 47 K C 0.232 176.857 176.600 0.041 0.000 1.031 47 K CA 0.294 56.580 56.287 -0.001 0.000 1.079 47 K CB 0.660 33.163 32.500 0.006 0.000 0.857 47 K HN 0.711 nan 8.250 nan 0.000 0.535 48 E N 0.702 120.961 120.200 0.098 0.000 2.291 48 E HA 0.081 4.431 4.350 0.000 0.000 0.276 48 E C -0.915 175.809 176.600 0.206 0.000 0.896 48 E CA -0.381 56.096 56.400 0.129 0.000 0.774 48 E CB 1.983 31.763 29.700 0.134 0.000 1.227 48 E HN 0.025 nan 8.360 nan 0.000 0.413 49 T N 0.336 114.970 114.554 0.132 0.000 2.926 49 T HA 0.643 4.993 4.350 0.000 0.000 0.307 49 T C 0.572 175.364 174.700 0.152 0.000 1.059 49 T CA 0.466 62.655 62.100 0.148 0.000 1.122 49 T CB 1.123 70.031 68.868 0.067 0.000 0.972 49 T HN 0.681 nan 8.240 nan 0.000 0.545 50 G N 1.107 110.003 108.800 0.161 0.000 2.344 50 G HA2 0.357 4.317 3.960 0.000 0.000 0.282 50 G HA3 0.357 4.317 3.960 0.000 0.000 0.282 50 G C -2.092 172.706 174.900 -0.170 0.000 1.281 50 G CA -1.074 44.007 45.100 -0.032 0.000 0.877 50 G HN 0.705 nan 8.290 nan 0.000 0.494 51 Y N -0.081 120.105 120.300 -0.189 0.000 2.328 51 Y HA 0.733 5.283 4.550 0.000 0.000 0.337 51 Y C -0.217 175.531 175.900 -0.254 0.000 1.008 51 Y CA -0.217 57.849 58.100 -0.056 0.000 1.129 51 Y CB 1.418 39.871 38.460 -0.011 0.000 1.185 51 Y HN 0.362 nan 8.280 nan 0.000 0.476 52 F N 3.088 123.147 119.950 0.182 0.000 2.563 52 F HA 0.396 4.923 4.527 0.000 0.000 0.316 52 F C -0.754 175.204 175.800 0.264 0.000 1.076 52 F CA -1.423 56.686 58.000 0.181 0.000 0.921 52 F CB 1.275 40.319 39.000 0.074 0.000 1.209 52 F HN 0.272 nan 8.300 nan 0.000 0.462 53 F N 4.252 124.387 119.950 0.309 0.000 2.405 53 F HA 0.720 5.247 4.527 0.000 0.000 0.355 53 F C -0.915 175.052 175.800 0.280 0.000 1.121 53 F CA -1.139 57.015 58.000 0.257 0.000 1.112 53 F CB 0.364 39.487 39.000 0.205 0.000 1.126 53 F HN 0.266 nan 8.300 nan 0.000 0.481 54 I N 8.158 128.514 120.570 -0.357 0.000 2.465 54 I HA 0.360 4.530 4.170 0.000 0.000 0.291 54 I C -1.102 174.725 176.117 -0.484 0.000 1.014 54 I CA -0.933 60.187 61.300 -0.300 0.000 1.093 54 I CB 1.530 39.557 38.000 0.045 0.000 1.267 54 I HN 0.642 nan 8.210 nan 0.000 0.431 55 Y N 3.294 123.350 120.300 -0.407 0.000 2.665 55 Y HA 1.007 5.557 4.550 0.000 0.000 0.336 55 Y C -0.162 175.723 175.900 -0.024 0.000 1.085 55 Y CA -1.456 56.439 58.100 -0.343 0.000 1.096 55 Y CB 1.931 40.273 38.460 -0.196 0.000 1.301 55 Y HN 0.627 nan 8.280 nan 0.000 0.493 56 G N 0.724 109.529 108.800 0.007 0.000 2.503 56 G HA2 0.423 4.383 3.960 0.000 0.000 0.305 56 G HA3 0.423 4.383 3.960 0.000 0.000 0.305 56 G C -2.643 172.207 174.900 -0.083 0.000 1.575 56 G CA -0.959 44.188 45.100 0.079 0.000 0.890 56 G HN 0.877 nan 8.290 nan 0.000 0.612 57 Q N 0.385 119.961 119.800 -0.373 0.000 2.397 57 Q HA 0.793 5.133 4.340 0.000 0.000 0.275 57 Q C -1.701 173.948 176.000 -0.585 0.000 1.090 57 Q CA -0.841 54.705 55.803 -0.429 0.000 0.809 57 Q CB 2.996 31.392 28.738 -0.570 0.000 1.362 57 Q HN 0.587 nan 8.270 nan 0.000 0.431 58 V N 3.415 123.020 119.914 -0.516 0.000 2.808 58 V HA 0.400 4.520 4.120 0.000 0.000 0.308 58 V C -0.918 174.781 176.094 -0.657 0.000 1.099 58 V CA -0.820 61.084 62.300 -0.660 0.000 0.920 58 V CB 2.071 33.321 31.823 -0.955 0.000 1.014 58 V HN 0.808 nan 8.190 nan 0.000 0.425 59 L N 4.826 125.726 121.223 -0.538 0.000 2.262 59 L HA 0.554 4.894 4.340 0.000 0.000 0.288 59 L C -1.294 175.305 176.870 -0.451 0.000 1.035 59 L CA -0.405 54.212 54.840 -0.371 0.000 0.820 59 L CB 0.651 42.607 42.059 -0.171 0.000 1.204 59 L HN 0.644 nan 8.230 nan 0.000 0.424 60 Y N 2.335 122.613 120.300 -0.037 0.000 2.327 60 Y HA 0.177 4.727 4.550 0.000 0.000 0.336 60 Y C 1.361 177.242 175.900 -0.032 0.000 1.035 60 Y CA -0.466 57.608 58.100 -0.044 0.000 1.165 60 Y CB 1.463 39.897 38.460 -0.045 0.000 1.181 60 Y HN 0.583 nan 8.280 nan 0.000 0.494 61 T N -2.388 112.227 114.554 0.102 0.000 3.200 61 T HA 0.093 4.443 4.350 0.000 0.000 0.284 61 T C -0.221 174.510 174.700 0.052 0.000 1.009 61 T CA -0.501 61.632 62.100 0.056 0.000 0.907 61 T CB -0.035 68.845 68.868 0.019 0.000 1.120 61 T HN 0.488 nan 8.240 nan 0.000 0.534 62 D N 2.527 122.970 120.400 0.073 0.000 2.264 62 D HA 0.189 4.829 4.640 0.000 0.000 0.249 62 D C 0.621 176.932 176.300 0.019 0.000 1.070 62 D CA -0.386 53.636 54.000 0.036 0.000 0.912 62 D CB 1.522 42.337 40.800 0.027 0.000 1.193 62 D HN 0.494 nan 8.370 nan 0.000 0.427 63 K N -0.136 120.273 120.400 0.015 0.000 2.498 63 K HA 0.107 4.427 4.320 0.000 0.000 0.207 63 K C 0.336 176.955 176.600 0.031 0.000 1.033 63 K CA -0.418 55.881 56.287 0.020 0.000 1.138 63 K CB -0.183 32.333 32.500 0.026 0.000 0.860 63 K HN 0.194 nan 8.250 nan 0.000 0.490 64 T N -0.474 114.086 114.554 0.010 0.000 4.309 64 T HA -0.010 4.340 4.350 0.000 0.000 0.242 64 T C 0.675 175.415 174.700 0.066 0.000 1.142 64 T CA -0.312 61.823 62.100 0.060 0.000 1.042 64 T CB -1.152 67.737 68.868 0.035 0.000 1.366 64 T HN 0.546 nan 8.240 nan 0.000 0.942 65 Y N -0.525 119.752 120.300 -0.039 0.000 4.053 65 Y HA -0.425 4.125 4.550 0.000 0.000 0.361 65 Y C 0.022 175.886 175.900 -0.060 0.000 1.000 65 Y CA 1.162 59.237 58.100 -0.040 0.000 2.443 65 Y CB -1.742 36.698 38.460 -0.033 0.000 1.032 65 Y HN 1.039 nan 8.280 nan 0.000 0.520 66 A N 1.062 123.344 122.820 -0.896 0.000 2.500 66 A HA 0.689 5.009 4.320 0.000 0.000 0.288 66 A C -0.638 176.579 177.584 -0.613 0.000 1.045 66 A CA -0.477 51.066 52.037 -0.824 0.000 0.830 66 A CB 0.832 19.100 19.000 -1.219 0.000 1.337 66 A HN 0.272 nan 8.150 nan 0.000 0.400 67 M N 0.991 120.260 119.600 -0.552 0.000 2.761 67 M HA 0.899 5.379 4.480 0.000 0.000 0.305 67 M C 0.439 176.247 176.300 -0.819 0.000 1.235 67 M CA -0.143 54.708 55.300 -0.747 0.000 0.850 67 M CB 1.829 33.807 32.600 -1.037 0.000 1.744 67 M HN 1.561 nan 8.290 nan 0.000 0.480 68 G N 0.210 108.481 108.800 -0.881 0.000 2.325 68 G HA2 0.476 4.436 3.960 0.000 0.000 0.297 68 G HA3 0.476 4.436 3.960 0.000 0.000 0.297 68 G C -1.832 173.029 174.900 -0.065 0.000 1.448 68 G CA -0.778 44.078 45.100 -0.406 0.000 0.838 68 G HN 1.023 nan 8.290 nan 0.000 0.579 69 H N -1.409 117.638 119.070 -0.038 0.000 2.907 69 H HA 0.828 5.384 4.556 0.000 0.000 0.361 69 H C -1.319 173.947 175.328 -0.104 0.000 1.194 69 H CA -1.087 54.910 56.048 -0.085 0.000 1.152 69 H CB 1.664 31.406 29.762 -0.033 0.000 1.867 69 H HN 0.560 nan 8.280 nan 0.000 0.561 70 L N 1.305 122.500 121.223 -0.046 0.000 2.381 70 L HA 0.505 4.845 4.340 0.000 0.000 0.268 70 L C -0.280 176.587 176.870 -0.006 0.000 0.997 70 L CA -0.924 53.877 54.840 -0.065 0.000 0.818 70 L CB 2.441 44.449 42.059 -0.085 0.000 1.310 70 L HN 0.444 nan 8.230 nan 0.000 0.416 71 I N 2.495 123.080 120.570 0.025 0.000 2.330 71 I HA 0.295 4.465 4.170 0.000 0.000 0.286 71 I C -0.357 175.758 176.117 -0.003 0.000 1.025 71 I CA -0.251 61.093 61.300 0.074 0.000 1.197 71 I CB 1.346 39.490 38.000 0.240 0.000 1.358 71 I HN 0.637 nan 8.210 nan 0.000 0.467 72 Q N 6.024 125.845 119.800 0.034 0.000 2.248 72 Q HA 0.604 4.944 4.340 0.000 0.000 0.263 72 Q C -0.537 175.469 176.000 0.010 0.000 1.007 72 Q CA -0.991 54.817 55.803 0.008 0.000 0.877 72 Q CB 2.940 31.710 28.738 0.053 0.000 1.315 72 Q HN 0.477 nan 8.270 nan 0.000 0.454 73 R N 1.112 121.594 120.500 -0.031 0.000 2.534 73 R HA 0.329 4.669 4.340 0.000 0.000 0.301 73 R C -1.220 175.062 176.300 -0.030 0.000 0.961 73 R CA -0.561 55.511 56.100 -0.045 0.000 0.871 73 R CB 1.099 31.347 30.300 -0.085 0.000 1.170 73 R HN 0.509 nan 8.270 nan 0.000 0.446 74 K N 4.144 124.524 120.400 -0.033 0.000 2.347 74 K HA 0.224 4.544 4.320 0.000 0.000 0.262 74 K C -0.601 175.969 176.600 -0.051 0.000 1.052 74 K CA -0.478 55.791 56.287 -0.030 0.000 0.946 74 K CB 1.583 34.068 32.500 -0.024 0.000 1.220 74 K HN 0.361 nan 8.250 nan 0.000 0.450 75 K N 1.528 121.903 120.400 -0.041 0.000 2.489 75 K HA -0.022 4.298 4.320 0.000 0.000 0.278 75 K C 1.117 177.675 176.600 -0.069 0.000 1.000 75 K CA -0.272 55.986 56.287 -0.048 0.000 1.012 75 K CB 0.805 33.303 32.500 -0.004 0.000 0.903 75 K HN 0.249 nan 8.250 nan 0.000 0.485 76 V N 1.963 121.793 119.914 -0.140 0.000 2.407 76 V HA -0.116 4.004 4.120 0.000 0.000 0.245 76 V C 0.724 176.786 176.094 -0.054 0.000 1.041 76 V CA 1.199 63.395 62.300 -0.174 0.000 1.040 76 V CB -0.558 31.033 31.823 -0.388 0.000 0.671 76 V HN 0.638 nan 8.190 nan 0.000 0.455 77 H N -1.292 117.734 119.070 -0.072 0.000 2.479 77 H HA 0.648 5.204 4.556 0.000 0.000 0.335 77 H C 0.386 175.613 175.328 -0.168 0.000 1.142 77 H CA -0.642 55.302 56.048 -0.172 0.000 1.234 77 H CB 2.208 31.899 29.762 -0.117 0.000 1.503 77 H HN -0.104 nan 8.280 nan 0.000 0.510 78 V N 0.722 120.490 119.914 -0.243 0.000 3.264 78 V HA 0.188 4.308 4.120 0.000 0.000 0.217 78 V C -0.571 175.534 176.094 0.018 0.000 1.236 78 V CA -0.070 62.174 62.300 -0.094 0.000 1.287 78 V CB -0.107 31.677 31.823 -0.066 0.000 1.241 78 V HN 0.804 nan 8.190 nan 0.000 0.518 79 F N -0.187 119.773 119.950 0.016 0.000 2.144 79 F HA 0.191 4.718 4.527 0.000 0.000 0.510 79 F C 1.207 177.010 175.800 0.005 0.000 1.277 79 F CA 0.487 58.491 58.000 0.006 0.000 1.638 79 F CB -1.568 37.437 39.000 0.008 0.000 2.620 79 F HN 0.700 nan 8.300 nan 0.000 0.724 80 G N 2.828 111.728 108.800 0.167 0.000 2.672 80 G HA2 -0.346 3.614 3.960 0.000 0.000 0.324 80 G HA3 -0.346 3.614 3.960 0.000 0.000 0.324 80 G C 0.452 175.392 174.900 0.065 0.000 1.286 80 G CA 0.862 46.020 45.100 0.098 0.000 1.004 80 G HN 1.642 nan 8.290 nan 0.000 0.548 81 D N 1.481 121.916 120.400 0.057 0.000 2.460 81 D HA 0.208 4.848 4.640 0.000 0.000 0.229 81 D C 0.557 176.883 176.300 0.043 0.000 1.170 81 D CA 0.201 54.225 54.000 0.040 0.000 0.827 81 D CB -0.262 40.555 40.800 0.029 0.000 0.973 81 D HN 0.652 nan 8.370 nan 0.000 0.496 82 E N 0.115 120.353 120.200 0.064 0.000 2.383 82 E HA 0.200 4.550 4.350 0.000 0.000 0.264 82 E C -0.387 176.238 176.600 0.040 0.000 1.050 82 E CA -0.546 55.892 56.400 0.063 0.000 0.896 82 E CB 1.145 30.908 29.700 0.105 0.000 0.982 82 E HN 0.144 nan 8.360 nan 0.000 0.424 83 L N 1.851 123.092 121.223 0.030 0.000 2.292 83 L HA 0.041 4.381 4.340 0.000 0.000 0.284 83 L C 1.307 178.187 176.870 0.017 0.000 1.065 83 L CA 0.325 55.176 54.840 0.017 0.000 0.806 83 L CB 1.386 43.453 42.059 0.012 0.000 1.175 83 L HN 0.506 nan 8.230 nan 0.000 0.431 84 S N 2.487 118.192 115.700 0.008 0.000 2.607 84 S HA 0.102 4.572 4.470 0.000 0.000 0.224 84 S C 0.486 175.085 174.600 -0.002 0.000 0.969 84 S CA 0.042 58.243 58.200 0.003 0.000 0.927 84 S CB 0.037 63.232 63.200 -0.008 0.000 0.772 84 S HN 0.403 nan 8.310 nan 0.000 0.533 85 L N 2.840 124.064 121.223 0.001 0.000 2.318 85 L HA 0.577 4.917 4.340 0.000 0.000 0.277 85 L C -1.258 175.611 176.870 -0.001 0.000 1.008 85 L CA -0.455 54.387 54.840 0.003 0.000 0.846 85 L CB 1.343 43.411 42.059 0.015 0.000 1.220 85 L HN 0.034 nan 8.230 nan 0.000 0.423 86 V N 3.410 123.315 119.914 -0.016 0.000 2.483 86 V HA 0.464 4.584 4.120 0.000 0.000 0.295 86 V C 0.448 176.508 176.094 -0.056 0.000 1.035 86 V CA -0.570 61.710 62.300 -0.034 0.000 0.896 86 V CB 2.067 33.861 31.823 -0.048 0.000 0.986 86 V HN 0.813 nan 8.190 nan 0.000 0.447 87 T N 5.012 119.529 114.554 -0.063 0.000 2.756 87 T HA 0.657 5.007 4.350 0.000 0.000 0.290 87 T C -0.855 173.740 174.700 -0.176 0.000 0.985 87 T CA -0.548 61.498 62.100 -0.089 0.000 0.955 87 T CB 0.424 69.268 68.868 -0.040 0.000 0.930 87 T HN 0.200 nan 8.240 nan 0.000 0.451 88 L N 6.103 127.124 121.223 -0.337 0.000 2.343 88 L HA 0.617 4.957 4.340 0.000 0.000 0.275 88 L C 0.971 177.459 176.870 -0.636 0.000 1.056 88 L CA -0.464 53.948 54.840 -0.714 0.000 0.804 88 L CB -0.338 40.937 42.059 -1.307 0.000 1.203 88 L HN 0.973 nan 8.230 nan 0.000 0.440 89 F N -0.841 119.101 119.950 -0.014 0.000 2.507 89 F HA -0.384 4.144 4.527 0.000 0.000 0.745 89 F C 0.956 176.712 175.800 -0.075 0.000 0.517 89 F CA 0.839 58.815 58.000 -0.040 0.000 0.793 89 F CB -0.948 38.021 39.000 -0.052 0.000 1.733 89 F HN 0.736 nan 8.300 nan 0.000 0.275 90 R N 0.772 121.334 120.500 0.102 0.000 1.200 90 R HA -0.094 4.246 4.340 0.000 0.000 0.419 90 R C -1.196 175.032 176.300 -0.121 0.000 1.345 90 R CA 0.563 56.617 56.100 -0.076 0.000 1.193 90 R CB -1.520 28.741 30.300 -0.065 0.000 3.456 90 R HN 1.306 nan 8.270 nan 0.000 0.497 91 C N 3.714 122.857 119.300 -0.262 0.000 2.913 91 C HA 1.002 5.462 4.460 0.000 0.000 0.322 91 C C 0.205 175.078 174.990 -0.195 0.000 1.292 91 C CA -1.052 57.846 59.018 -0.200 0.000 1.649 91 C CB 1.332 28.951 27.740 -0.202 0.000 2.139 91 C HN 0.738 nan 8.230 nan 0.000 0.475 92 I N 0.725 121.215 120.570 -0.134 0.000 2.865 92 I HA 0.535 4.705 4.170 0.000 0.000 0.302 92 I C -1.023 175.020 176.117 -0.123 0.000 1.140 92 I CA -0.385 60.817 61.300 -0.163 0.000 1.021 92 I CB 2.114 40.026 38.000 -0.146 0.000 1.233 92 I HN 0.649 nan 8.210 nan 0.000 0.427 93 Q N 3.467 123.161 119.800 -0.177 0.000 2.280 93 Q HA 0.336 4.676 4.340 0.000 0.000 0.259 93 Q C -1.456 174.451 176.000 -0.154 0.000 0.964 93 Q CA -0.730 55.007 55.803 -0.109 0.000 0.844 93 Q CB 2.612 31.334 28.738 -0.026 0.000 1.334 93 Q HN 0.542 nan 8.270 nan 0.000 0.423 94 N N 2.329 120.972 118.700 -0.096 0.000 2.441 94 N HA 0.197 4.937 4.740 0.000 0.000 0.251 94 N C -0.203 175.271 175.510 -0.060 0.000 1.242 94 N CA 0.453 53.452 53.050 -0.084 0.000 0.898 94 N CB 0.594 39.077 38.487 -0.006 0.000 1.100 94 N HN 0.406 nan 8.380 nan 0.000 0.443 95 M N 1.856 121.422 119.600 -0.057 0.000 2.578 95 M HA 0.504 4.984 4.480 0.000 0.000 0.321 95 M C -1.968 174.346 176.300 0.022 0.000 1.182 95 M CA -2.168 53.120 55.300 -0.020 0.000 0.965 95 M CB 0.761 33.335 32.600 -0.044 0.000 1.694 95 M HN 0.235 nan 8.290 nan 0.000 0.461 96 P HA 0.318 nan 4.420 nan 0.000 0.307 96 P C 0.048 177.369 177.300 0.034 0.000 1.306 96 P CA -0.238 62.881 63.100 0.031 0.000 0.742 96 P CB 0.977 32.693 31.700 0.027 0.000 1.349 97 E N -1.664 118.554 120.200 0.030 0.000 2.434 97 E HA -0.019 4.331 4.350 0.000 0.000 0.207 97 E C 1.227 177.840 176.600 0.023 0.000 0.929 97 E CA 0.444 56.862 56.400 0.029 0.000 1.001 97 E CB 0.074 29.790 29.700 0.026 0.000 1.016 97 E HN 0.540 nan 8.360 nan 0.000 0.502 98 T N -1.323 113.244 114.554 0.021 0.000 2.967 98 T HA 0.154 4.504 4.350 0.000 0.000 0.238 98 T C 0.916 175.627 174.700 0.018 0.000 1.024 98 T CA 0.081 62.191 62.100 0.018 0.000 1.234 98 T CB -0.108 68.770 68.868 0.016 0.000 0.931 98 T HN 0.008 nan 8.240 nan 0.000 0.417 99 L N 2.819 124.054 121.223 0.019 0.000 2.599 99 L HA 0.449 4.789 4.340 0.000 0.000 0.241 99 L C -2.713 174.171 176.870 0.024 0.000 1.207 99 L CA -2.127 52.724 54.840 0.020 0.000 0.987 99 L CB 0.817 42.886 42.059 0.018 0.000 1.318 99 L HN 0.129 nan 8.230 nan 0.000 0.458 100 P HA -0.056 nan 4.420 nan 0.000 0.258 100 P C -0.530 176.794 177.300 0.040 0.000 1.172 100 P CA 0.641 63.762 63.100 0.036 0.000 0.762 100 P CB 0.247 31.969 31.700 0.037 0.000 0.764 101 N N 3.298 122.027 118.700 0.047 0.000 3.153 101 N HA 0.078 4.818 4.740 0.000 0.000 0.208 101 N C -0.332 175.213 175.510 0.058 0.000 1.462 101 N CA -0.304 52.773 53.050 0.045 0.000 0.754 101 N CB 0.555 39.061 38.487 0.031 0.000 1.558 101 N HN 0.235 nan 8.380 nan 0.000 0.605 102 N N 0.204 118.958 118.700 0.090 0.000 2.612 102 N HA 0.003 4.743 4.740 0.000 0.000 0.224 102 N C -0.093 175.480 175.510 0.106 0.000 1.051 102 N CA 0.742 53.856 53.050 0.108 0.000 0.889 102 N CB 0.289 38.857 38.487 0.135 0.000 1.449 102 N HN 0.516 nan 8.380 nan 0.000 0.442 103 S N 0.178 115.930 115.700 0.086 0.000 3.153 103 S HA -0.209 4.261 4.470 0.000 0.000 0.856 103 S C -0.621 174.053 174.600 0.123 0.000 1.042 103 S CA 0.068 58.276 58.200 0.013 0.000 1.234 103 S CB -1.429 61.776 63.200 0.008 0.000 0.879 103 S HN 0.467 nan 8.310 nan 0.000 0.260 104 C N 7.056 126.449 119.300 0.154 0.000 2.642 104 C HA 0.690 5.150 4.460 0.000 0.000 0.344 104 C C -0.778 174.380 174.990 0.279 0.000 1.110 104 C CA -0.530 58.631 59.018 0.238 0.000 1.298 104 C CB 0.840 28.759 27.740 0.298 0.000 1.827 104 C HN 1.119 nan 8.230 nan 0.000 0.467 105 Y N 3.972 124.343 120.300 0.117 0.000 2.420 105 Y HA 0.749 5.299 4.550 0.000 0.000 0.334 105 Y C 0.015 175.980 175.900 0.108 0.000 1.094 105 Y CA 0.247 58.423 58.100 0.127 0.000 1.126 105 Y CB 1.578 40.117 38.460 0.133 0.000 1.217 105 Y HN 0.745 nan 8.280 nan 0.000 0.462 106 S N 3.327 118.737 115.700 -0.483 0.000 2.535 106 S HA 0.880 5.350 4.470 0.000 0.000 0.272 106 S C -1.767 172.484 174.600 -0.582 0.000 1.149 106 S CA 0.012 58.014 58.200 -0.331 0.000 0.888 106 S CB 0.909 64.006 63.200 -0.171 0.000 1.110 106 S HN 1.254 nan 8.310 nan 0.000 0.463 107 A N 1.863 124.392 122.820 -0.485 0.000 2.610 107 A HA 1.026 5.346 4.320 0.000 0.000 0.291 107 A C -0.096 176.932 177.584 -0.927 0.000 1.086 107 A CA -0.169 51.467 52.037 -0.669 0.000 0.677 107 A CB 1.046 19.803 19.000 -0.405 0.000 1.278 107 A HN 1.772 nan 8.150 nan 0.000 0.414 108 G N -0.902 107.173 108.800 -1.208 0.000 2.495 108 G HA2 0.566 4.526 3.960 0.000 0.000 0.294 108 G HA3 0.566 4.526 3.960 0.000 0.000 0.294 108 G C -1.713 173.161 174.900 -0.043 0.000 1.397 108 G CA -0.531 44.080 45.100 -0.815 0.000 0.790 108 G HN 0.811 nan 8.290 nan 0.000 0.486 109 I N 0.534 121.302 120.570 0.330 0.000 2.493 109 I HA 0.719 4.889 4.170 0.000 0.000 0.298 109 I C 0.348 176.744 176.117 0.465 0.000 0.998 109 I CA -0.744 60.816 61.300 0.434 0.000 1.137 109 I CB 1.977 40.203 38.000 0.377 0.000 1.310 109 I HN 0.814 nan 8.210 nan 0.000 0.445 110 A N 5.265 128.320 122.820 0.391 0.000 2.587 110 A HA 0.591 4.911 4.320 0.000 0.000 0.293 110 A C -1.229 176.437 177.584 0.136 0.000 1.087 110 A CA -0.766 51.413 52.037 0.237 0.000 0.692 110 A CB 1.876 20.949 19.000 0.120 0.000 1.291 110 A HN 0.671 nan 8.150 nan 0.000 0.407 111 K N 1.406 121.774 120.400 -0.053 0.000 2.183 111 K HA 0.723 5.043 4.320 0.000 0.000 0.274 111 K C -1.323 175.206 176.600 -0.118 0.000 1.009 111 K CA -0.293 55.794 56.287 -0.333 0.000 0.888 111 K CB 0.482 32.631 32.500 -0.585 0.000 1.078 111 K HN 0.623 nan 8.250 nan 0.000 0.459 112 L N 2.580 123.791 121.223 -0.020 0.000 2.309 112 L HA 0.534 4.874 4.340 0.000 0.000 0.261 112 L C -0.454 176.412 176.870 -0.005 0.000 1.021 112 L CA -1.025 53.789 54.840 -0.043 0.000 0.823 112 L CB 2.209 44.155 42.059 -0.190 0.000 1.366 112 L HN 0.673 nan 8.230 nan 0.000 0.423 113 E N -0.165 119.998 120.200 -0.063 0.000 2.336 113 E HA 0.315 4.665 4.350 0.000 0.000 0.267 113 E C -1.321 175.227 176.600 -0.087 0.000 0.906 113 E CA -0.984 55.386 56.400 -0.049 0.000 0.781 113 E CB 2.120 31.774 29.700 -0.077 0.000 1.261 113 E HN 0.443 nan 8.360 nan 0.000 0.436 114 E N 0.243 120.411 120.200 -0.054 0.000 2.765 114 E HA -0.039 4.311 4.350 0.000 0.000 0.256 114 E C 0.664 177.193 176.600 -0.119 0.000 0.935 114 E CA 1.402 57.765 56.400 -0.061 0.000 0.954 114 E CB 0.146 29.830 29.700 -0.026 0.000 0.908 114 E HN 0.857 nan 8.360 nan 0.000 0.500 115 G N 3.797 112.531 108.800 -0.110 0.000 2.234 115 G HA2 -0.212 3.748 3.960 0.000 0.000 0.235 115 G HA3 -0.212 3.748 3.960 0.000 0.000 0.235 115 G C 0.037 174.859 174.900 -0.131 0.000 0.997 115 G CA -0.044 44.985 45.100 -0.118 0.000 0.623 115 G HN 0.572 nan 8.290 nan 0.000 0.514 116 D N 1.655 121.964 120.400 -0.152 0.000 2.382 116 D HA 0.480 5.120 4.640 0.000 0.000 0.240 116 D C 0.600 176.818 176.300 -0.136 0.000 1.146 116 D CA 0.570 54.484 54.000 -0.143 0.000 0.897 116 D CB 0.665 41.369 40.800 -0.160 0.000 1.197 116 D HN 0.595 nan 8.370 nan 0.000 0.432 117 E N 0.536 120.675 120.200 -0.102 0.000 2.266 117 E HA 0.482 4.832 4.350 0.000 0.000 0.268 117 E C -0.572 175.998 176.600 -0.049 0.000 0.879 117 E CA -0.715 55.638 56.400 -0.078 0.000 0.762 117 E CB 2.087 31.763 29.700 -0.040 0.000 1.199 117 E HN 0.196 nan 8.360 nan 0.000 0.422 118 L N 2.587 123.790 121.223 -0.035 0.000 2.331 118 L HA 0.467 4.807 4.340 0.000 0.000 0.275 118 L C -0.240 176.786 176.870 0.259 0.000 1.022 118 L CA -0.617 54.260 54.840 0.061 0.000 0.812 118 L CB 1.463 43.490 42.059 -0.054 0.000 1.257 118 L HN 0.587 nan 8.230 nan 0.000 0.435 119 Q N 2.466 122.463 119.800 0.327 0.000 2.435 119 Q HA 0.526 4.866 4.340 0.000 0.000 0.282 119 Q C -1.902 174.098 176.000 0.001 0.000 1.020 119 Q CA -0.961 55.015 55.803 0.287 0.000 0.820 119 Q CB 2.677 31.571 28.738 0.259 0.000 1.436 119 Q HN 0.361 nan 8.270 nan 0.000 0.395 120 L N 1.769 122.834 121.223 -0.262 0.000 2.287 120 L HA 0.870 5.210 4.340 0.000 0.000 0.287 120 L C -1.401 175.375 176.870 -0.156 0.000 1.022 120 L CA -0.068 54.545 54.840 -0.379 0.000 0.814 120 L CB 0.875 42.534 42.059 -0.667 0.000 1.217 120 L HN 0.949 nan 8.230 nan 0.000 0.420 121 A N 6.309 129.002 122.820 -0.211 0.000 2.386 121 A HA 0.767 5.087 4.320 0.000 0.000 0.311 121 A C -0.854 176.439 177.584 -0.486 0.000 1.068 121 A CA -0.560 51.172 52.037 -0.509 0.000 0.743 121 A CB 1.194 19.933 19.000 -0.436 0.000 1.258 121 A HN 0.646 nan 8.150 nan 0.000 0.429 122 I N 2.712 122.906 120.570 -0.625 0.000 2.330 122 I HA 0.292 4.462 4.170 0.000 0.000 0.289 122 I C -2.159 173.537 176.117 -0.702 0.000 1.001 122 I CA -2.066 58.962 61.300 -0.454 0.000 1.193 122 I CB 2.319 40.169 38.000 -0.248 0.000 1.345 122 I HN 0.365 nan 8.210 nan 0.000 0.461 123 P HA 0.168 nan 4.420 nan 0.000 0.238 123 P C -0.544 176.576 177.300 -0.299 0.000 1.714 123 P CA 0.318 62.962 63.100 -0.760 0.000 0.908 123 P CB -0.120 31.296 31.700 -0.473 0.000 1.893 124 R N -0.070 120.298 120.500 -0.220 0.000 2.739 124 R HA 0.228 4.568 4.340 0.000 0.000 0.271 124 R C 0.848 177.141 176.300 -0.012 0.000 1.010 124 R CA -0.721 55.331 56.100 -0.079 0.000 0.897 124 R CB 1.711 31.951 30.300 -0.100 0.000 1.236 124 R HN 0.062 nan 8.270 nan 0.000 0.466 125 E N 0.801 121.014 120.200 0.022 0.000 2.028 125 E HA -0.105 4.246 4.350 0.000 0.000 0.190 125 E C -0.135 176.479 176.600 0.023 0.000 0.984 125 E CA 1.282 57.707 56.400 0.041 0.000 0.800 125 E CB 0.127 29.851 29.700 0.039 0.000 0.758 125 E HN 0.360 nan 8.360 nan 0.000 0.448 126 N N -0.340 118.363 118.700 0.005 0.000 2.703 126 N HA 0.232 4.972 4.740 0.000 0.000 0.283 126 N C -1.385 174.118 175.510 -0.011 0.000 1.851 126 N CA -0.113 52.936 53.050 -0.001 0.000 0.826 126 N CB 1.584 40.074 38.487 0.003 0.000 1.239 126 N HN 0.073 nan 8.380 nan 0.000 0.495 127 A N 0.837 123.643 122.820 -0.024 0.000 2.584 127 A HA -0.021 4.299 4.320 0.000 0.000 0.239 127 A C 0.305 177.889 177.584 -0.001 0.000 1.043 127 A CA 0.419 52.448 52.037 -0.014 0.000 0.756 127 A CB 0.219 19.209 19.000 -0.016 0.000 0.963 127 A HN 0.302 nan 8.150 nan 0.000 0.511 128 Q N 1.415 121.227 119.800 0.019 0.000 2.389 128 Q HA 0.434 4.774 4.340 0.000 0.000 0.244 128 Q C -0.849 175.166 176.000 0.025 0.000 1.056 128 Q CA 0.264 56.076 55.803 0.015 0.000 0.908 128 Q CB 0.474 29.224 28.738 0.019 0.000 1.273 128 Q HN 0.581 nan 8.270 nan 0.000 0.471 129 I N 0.331 120.886 120.570 -0.025 0.000 2.846 129 I HA 0.285 4.455 4.170 0.000 0.000 0.307 129 I C -0.026 176.034 176.117 -0.094 0.000 1.053 129 I CA -0.574 60.675 61.300 -0.085 0.000 1.050 129 I CB 2.218 40.135 38.000 -0.139 0.000 1.239 129 I HN 0.303 nan 8.210 nan 0.000 0.439 130 S N 3.947 119.573 115.700 -0.125 0.000 2.442 130 S HA 0.460 4.931 4.470 0.000 0.000 0.297 130 S C -0.133 174.411 174.600 -0.094 0.000 1.131 130 S CA -0.395 57.753 58.200 -0.086 0.000 1.092 130 S CB 0.307 63.465 63.200 -0.070 0.000 0.998 130 S HN 0.402 nan 8.310 nan 0.000 0.478 131 L N 4.477 125.661 121.223 -0.066 0.000 2.851 131 L HA 0.432 4.772 4.340 0.000 0.000 0.237 131 L C -0.041 176.829 176.870 0.001 0.000 1.257 131 L CA 0.147 54.953 54.840 -0.057 0.000 1.061 131 L CB -0.342 41.676 42.059 -0.069 0.000 1.372 131 L HN 0.549 nan 8.230 nan 0.000 0.493 132 D N -0.625 119.785 120.400 0.017 0.000 2.255 132 D HA 0.231 4.871 4.640 0.000 0.000 0.249 132 D C 1.398 177.766 176.300 0.114 0.000 1.078 132 D CA 0.286 54.320 54.000 0.056 0.000 0.896 132 D CB 1.841 42.669 40.800 0.046 0.000 1.194 132 D HN 0.165 nan 8.370 nan 0.000 0.429 133 G N 2.108 110.987 108.800 0.132 0.000 2.475 133 G HA2 -0.268 3.692 3.960 0.000 0.000 0.220 133 G HA3 -0.268 3.692 3.960 0.000 0.000 0.220 133 G C 0.936 175.984 174.900 0.247 0.000 1.125 133 G CA 0.729 45.943 45.100 0.190 0.000 0.755 133 G HN 0.493 nan 8.290 nan 0.000 0.565 134 D N 0.763 121.280 120.400 0.194 0.000 2.085 134 D HA -0.126 4.514 4.640 0.000 0.000 0.199 134 D C 2.951 179.460 176.300 0.349 0.000 0.981 134 D CA 1.830 55.966 54.000 0.228 0.000 0.834 134 D CB -0.961 39.924 40.800 0.142 0.000 0.992 134 D HN 0.386 nan 8.370 nan 0.000 0.457 135 V N 0.076 120.108 119.914 0.196 0.000 2.427 135 V HA -0.044 4.077 4.120 0.000 0.000 0.248 135 V C 1.247 177.310 176.094 -0.051 0.000 1.051 135 V CA 1.553 63.909 62.300 0.094 0.000 1.048 135 V CB -1.189 30.640 31.823 0.011 0.000 0.666 135 V HN 0.252 nan 8.190 nan 0.000 0.456 136 T N 0.430 114.990 114.554 0.011 0.000 2.840 136 T HA 0.727 5.077 4.350 0.000 0.000 0.287 136 T C -0.944 173.874 174.700 0.196 0.000 0.991 136 T CA -0.555 61.475 62.100 -0.116 0.000 0.964 136 T CB 1.351 70.144 68.868 -0.125 0.000 0.954 136 T HN 0.708 nan 8.240 nan 0.000 0.438 137 F N 1.113 121.208 119.950 0.243 0.000 2.662 137 F HA 0.898 5.425 4.527 0.000 0.000 0.312 137 F C -1.903 173.893 175.800 -0.007 0.000 1.113 137 F CA -2.225 55.878 58.000 0.171 0.000 0.951 137 F CB 1.249 40.362 39.000 0.189 0.000 1.344 137 F HN 0.504 nan 8.300 nan 0.000 0.462 138 F N 1.478 121.219 119.950 -0.348 0.000 2.529 138 F HA 0.786 5.313 4.527 0.000 0.000 0.320 138 F C 0.417 175.828 175.800 -0.647 0.000 1.118 138 F CA -1.420 56.215 58.000 -0.608 0.000 0.915 138 F CB 1.780 40.062 39.000 -1.198 0.000 1.161 138 F HN 0.821 nan 8.300 nan 0.000 0.445 139 G N 3.003 111.154 108.800 -1.082 0.000 2.820 139 G HA2 0.456 4.416 3.960 0.000 0.000 0.158 139 G HA3 0.456 4.416 3.960 0.000 0.000 0.158 139 G C -0.550 173.663 174.900 -1.145 0.000 1.715 139 G CA 0.197 44.071 45.100 -2.043 0.000 1.057 139 G HN 1.780 nan 8.290 nan 0.000 0.525 140 A N -1.932 120.468 122.820 -0.701 0.000 2.406 140 A HA 0.144 4.464 4.320 0.000 0.000 0.668 140 A C -0.634 176.992 177.584 0.070 0.000 0.230 140 A CA 0.401 52.283 52.037 -0.258 0.000 0.150 140 A CB -1.645 17.087 19.000 -0.445 0.000 3.867 140 A HN 1.851 nan 8.150 nan 0.000 0.535 141 L N 2.423 123.837 121.223 0.318 0.000 2.436 141 L HA 0.780 5.120 4.340 0.000 0.000 0.268 141 L C -0.112 176.963 176.870 0.342 0.000 0.974 141 L CA -0.765 54.286 54.840 0.351 0.000 0.826 141 L CB 1.536 43.846 42.059 0.417 0.000 1.291 141 L HN 0.794 nan 8.230 nan 0.000 0.406 142 K N 4.936 125.446 120.400 0.183 0.000 2.258 142 K HA 0.484 4.804 4.320 0.000 0.000 0.284 142 K C -0.957 175.571 176.600 -0.120 0.000 1.051 142 K CA -0.520 55.650 56.287 -0.194 0.000 0.923 142 K CB 0.815 33.133 32.500 -0.303 0.000 1.046 142 K HN 0.644 nan 8.250 nan 0.000 0.474 143 L N 4.947 126.080 121.223 -0.151 0.000 2.439 143 L HA 0.277 4.617 4.340 0.000 0.000 0.261 143 L C 0.450 177.276 176.870 -0.074 0.000 1.153 143 L CA -0.740 54.068 54.840 -0.054 0.000 0.808 143 L CB 0.536 42.599 42.059 0.006 0.000 1.126 143 L HN 0.574 nan 8.230 nan 0.000 0.460 144 L N 0.000 121.195 121.223 -0.046 0.000 2.949 144 L HA 0.000 4.340 4.340 0.000 0.000 0.249 144 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 144 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502