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_I 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 0.001 0.000 1.182 1 V CA 0.000 62.300 62.300 0.000 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 T N -0.582 113.976 114.554 0.007 0.000 2.938 2 T HA 0.703 5.053 4.350 -0.000 0.000 0.285 2 T C -0.805 173.905 174.700 0.015 0.000 1.028 2 T CA -0.552 61.555 62.100 0.012 0.000 1.005 2 T CB 2.123 71.004 68.868 0.021 0.000 1.157 2 T HN 0.328 nan 8.240 nan 0.000 0.550 3 Q N 1.513 121.329 119.800 0.026 0.000 2.425 3 Q HA 0.313 4.653 4.340 -0.000 0.000 0.254 3 Q C -1.081 174.962 176.000 0.072 0.000 1.032 3 Q CA -0.910 54.913 55.803 0.034 0.000 0.798 3 Q CB 1.024 29.782 28.738 0.033 0.000 1.210 3 Q HN 0.581 nan 8.270 nan 0.000 0.491 4 D N 2.110 122.552 120.400 0.071 0.000 2.423 4 D HA 0.137 4.777 4.640 -0.000 0.000 0.238 4 D C -0.153 176.230 176.300 0.138 0.000 1.142 4 D CA 0.215 54.277 54.000 0.103 0.000 0.884 4 D CB 0.693 41.553 40.800 0.099 0.000 1.199 4 D HN 0.569 nan 8.370 nan 0.000 0.438 5 C N 0.803 120.187 119.300 0.139 0.000 3.171 5 C HA 0.780 5.240 4.460 -0.000 0.000 0.336 5 C C -0.779 174.146 174.990 -0.109 0.000 1.198 5 C CA -1.166 57.920 59.018 0.113 0.000 1.319 5 C CB 0.171 28.069 27.740 0.263 0.000 1.682 5 C HN 0.650 nan 8.230 nan 0.000 0.497 6 L N 1.696 122.755 121.223 -0.273 0.000 2.436 6 L HA 0.731 5.071 4.340 -0.000 0.000 0.268 6 L C -0.879 175.634 176.870 -0.594 0.000 0.974 6 L CA -0.024 54.515 54.840 -0.503 0.000 0.826 6 L CB 1.885 43.752 42.059 -0.319 0.000 1.291 6 L HN 0.983 nan 8.230 nan 0.000 0.406 7 Q N 3.414 122.753 119.800 -0.769 0.000 2.375 7 Q HA 0.590 4.930 4.340 -0.000 0.000 0.271 7 Q C -1.925 173.888 176.000 -0.313 0.000 1.074 7 Q CA -0.790 54.728 55.803 -0.475 0.000 0.808 7 Q CB 2.178 30.742 28.738 -0.289 0.000 1.327 7 Q HN 0.561 nan 8.270 nan 0.000 0.441 8 L N 3.338 124.394 121.223 -0.279 0.000 2.333 8 L HA 0.625 4.965 4.340 -0.000 0.000 0.269 8 L C -0.568 176.317 176.870 0.025 0.000 1.010 8 L CA -0.559 54.166 54.840 -0.191 0.000 0.818 8 L CB 1.851 43.600 42.059 -0.517 0.000 1.306 8 L HN 0.689 nan 8.230 nan 0.000 0.430 9 I N 0.777 121.509 120.570 0.271 0.000 2.730 9 I HA 0.552 4.722 4.170 -0.000 0.000 0.298 9 I C -0.056 176.412 176.117 0.584 0.000 1.089 9 I CA -1.055 60.494 61.300 0.414 0.000 1.041 9 I CB 2.150 40.310 38.000 0.267 0.000 1.235 9 I HN 0.688 nan 8.210 nan 0.000 0.423 10 A N 3.087 126.208 122.820 0.503 0.000 2.520 10 A HA 0.058 4.378 4.320 -0.000 0.000 0.245 10 A C -0.207 177.448 177.584 0.119 0.000 1.072 10 A CA 0.156 52.312 52.037 0.199 0.000 0.761 10 A CB -0.131 18.896 19.000 0.045 0.000 1.004 10 A HN 0.702 nan 8.150 nan 0.000 0.499 11 D N 2.289 122.714 120.400 0.042 0.000 2.468 11 D HA 0.206 4.846 4.640 -0.000 0.000 0.218 11 D C 1.166 177.463 176.300 -0.006 0.000 1.155 11 D CA 0.417 54.440 54.000 0.037 0.000 0.924 11 D CB 0.125 40.947 40.800 0.036 0.000 1.029 11 D HN 0.420 nan 8.370 nan 0.000 0.515 12 S N 2.266 117.971 115.700 0.009 0.000 2.889 12 S HA -0.057 4.413 4.470 -0.000 0.000 0.235 12 S C 0.721 175.319 174.600 -0.004 0.000 0.978 12 S CA 0.155 58.352 58.200 -0.005 0.000 1.010 12 S CB -0.216 62.990 63.200 0.009 0.000 0.799 12 S HN 0.595 nan 8.310 nan 0.000 0.534 13 E N 0.698 120.896 120.200 -0.004 0.000 2.921 13 E HA 0.126 4.476 4.350 -0.000 0.000 0.203 13 E C -0.512 176.083 176.600 -0.008 0.000 0.975 13 E CA -0.058 56.340 56.400 -0.002 0.000 1.225 13 E CB 1.174 30.879 29.700 0.008 0.000 1.048 13 E HN 0.722 nan 8.360 nan 0.000 0.477 14 T N -2.177 112.365 114.554 -0.021 0.000 2.894 14 T HA 0.482 4.832 4.350 -0.000 0.000 0.309 14 T C -3.012 171.664 174.700 -0.039 0.000 1.208 14 T CA -2.095 59.990 62.100 -0.025 0.000 1.016 14 T CB 1.844 70.697 68.868 -0.025 0.000 1.192 14 T HN -0.274 nan 8.240 nan 0.000 0.491 15 P HA 0.226 nan 4.420 nan 0.000 0.269 15 P C 0.229 177.499 177.300 -0.051 0.000 1.209 15 P CA -0.204 62.874 63.100 -0.036 0.000 0.776 15 P CB 0.160 31.846 31.700 -0.023 0.000 0.876 16 T N 0.822 115.342 114.554 -0.056 0.000 2.769 16 T HA 0.260 4.610 4.350 -0.000 0.000 0.293 16 T C 0.563 175.250 174.700 -0.022 0.000 0.931 16 T CA -0.570 61.487 62.100 -0.071 0.000 1.139 16 T CB -0.658 68.162 68.868 -0.081 0.000 0.881 16 T HN 0.167 nan 8.240 nan 0.000 0.532 17 I N 2.784 123.350 120.570 -0.006 0.000 2.826 17 I HA -0.004 4.166 4.170 -0.000 0.000 0.295 17 I C 0.753 176.951 176.117 0.134 0.000 1.213 17 I CA 0.304 61.629 61.300 0.043 0.000 1.436 17 I CB 0.217 38.230 38.000 0.022 0.000 1.348 17 I HN 0.627 nan 8.210 nan 0.000 0.570 18 Q N 6.753 126.611 119.800 0.097 0.000 2.316 18 Q HA 0.593 4.933 4.340 -0.000 0.000 0.264 18 Q C -0.878 175.196 176.000 0.124 0.000 0.987 18 Q CA -0.632 55.250 55.803 0.131 0.000 0.852 18 Q CB 1.776 30.556 28.738 0.070 0.000 1.287 18 Q HN 0.506 nan 8.270 nan 0.000 0.448 19 K N 1.213 121.733 120.400 0.200 0.000 2.592 19 K HA 0.443 4.763 4.320 -0.000 0.000 0.259 19 K C -0.464 176.226 176.600 0.149 0.000 0.937 19 K CA 0.171 56.532 56.287 0.124 0.000 0.874 19 K CB 0.811 33.323 32.500 0.020 0.000 1.339 19 K HN 0.688 nan 8.250 nan 0.000 0.425 20 G N 3.192 112.014 108.800 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 0.176 175.063 174.900 -0.022 0.000 1.022 20 G CA 1.404 46.477 45.100 -0.045 0.000 0.961 20 G HN 2.078 nan 8.290 nan 0.000 0.510 21 S N -3.533 112.215 115.700 0.079 0.000 3.581 21 S HA -0.270 4.200 4.470 -0.000 0.000 0.354 21 S C 0.115 174.916 174.600 0.335 0.000 1.059 21 S CA 1.646 59.930 58.200 0.140 0.000 1.060 21 S CB -2.042 61.215 63.200 0.095 0.000 0.908 21 S HN 1.686 nan 8.310 nan 0.000 0.475 22 Y N 0.363 120.690 120.300 0.045 0.000 2.499 22 Y HA 0.645 5.195 4.550 0.000 0.000 0.347 22 Y C 0.610 176.467 175.900 -0.072 0.000 0.987 22 Y CA -1.312 56.753 58.100 -0.058 0.000 1.044 22 Y CB 2.323 40.760 38.460 -0.038 0.000 1.245 22 Y HN 0.319 nan 8.280 nan 0.000 0.461 23 T N 4.091 118.538 114.554 -0.178 0.000 2.794 23 T HA 0.576 4.926 4.350 -0.000 0.000 0.280 23 T C -1.077 173.393 174.700 -0.383 0.000 0.987 23 T CA -0.414 61.606 62.100 -0.134 0.000 0.993 23 T CB 0.190 68.986 68.868 -0.120 0.000 0.939 23 T HN 0.188 nan 8.240 nan 0.000 0.449 24 F N 1.618 121.514 119.950 -0.090 0.000 2.449 24 F HA 0.441 4.968 4.527 0.000 0.000 0.342 24 F C 0.239 175.858 175.800 -0.302 0.000 1.127 24 F CA -1.199 56.707 58.000 -0.157 0.000 0.975 24 F CB 1.229 40.174 39.000 -0.092 0.000 1.146 24 F HN 0.223 nan 8.300 nan 0.000 0.444 25 V N 5.069 124.757 119.914 -0.377 0.000 2.585 25 V HA 0.100 4.220 4.120 -0.000 0.000 0.296 25 V C -2.097 173.448 176.094 -0.916 0.000 1.035 25 V CA -1.312 60.547 62.300 -0.734 0.000 1.084 25 V CB 0.435 31.522 31.823 -1.225 0.000 0.953 25 V HN 0.479 nan 8.190 nan 0.000 0.483 26 P HA 0.164 nan 4.420 nan 0.000 0.280 26 P C -0.778 176.302 177.300 -0.367 0.000 1.300 26 P CA -0.142 62.736 63.100 -0.371 0.000 0.785 26 P CB 0.232 31.820 31.700 -0.187 0.000 0.874 27 W N 4.009 125.333 121.300 0.040 0.000 2.253 27 W HA 0.544 5.204 4.660 -0.000 0.000 0.348 27 W C -0.183 176.362 176.519 0.044 0.000 1.229 27 W CA -0.714 56.662 57.345 0.052 0.000 1.335 27 W CB 0.663 30.170 29.460 0.079 0.000 1.165 27 W HN 0.142 nan 8.180 nan 0.000 0.631 28 L N 2.375 123.835 121.223 0.394 0.000 2.505 28 L HA 0.369 4.709 4.340 -0.000 0.000 0.266 28 L C -1.074 175.899 176.870 0.171 0.000 0.954 28 L CA -0.963 54.006 54.840 0.216 0.000 0.852 28 L CB 1.406 43.568 42.059 0.171 0.000 1.282 28 L HN 0.323 nan 8.230 nan 0.000 0.403 29 L N 2.950 124.236 121.223 0.105 0.000 2.559 29 L HA 0.159 4.499 4.340 -0.000 0.000 0.274 29 L C 1.151 178.064 176.870 0.071 0.000 1.205 29 L CA 1.283 56.153 54.840 0.050 0.000 0.907 29 L CB 0.961 43.038 42.059 0.030 0.000 1.153 29 L HN 0.873 nan 8.230 nan 0.000 0.490 30 S N 5.007 120.737 115.700 0.049 0.000 2.371 30 S HA 0.255 4.725 4.470 -0.000 0.000 0.219 30 S C 0.029 174.762 174.600 0.221 0.000 1.040 30 S CA 0.553 58.832 58.200 0.132 0.000 0.958 30 S CB -0.023 63.266 63.200 0.148 0.000 0.860 30 S HN 0.693 nan 8.310 nan 0.000 0.487 31 F N 0.030 119.990 119.950 0.016 0.000 2.725 31 F HA 0.676 5.203 4.527 -0.000 0.000 0.309 31 F C -1.361 174.443 175.800 0.006 0.000 1.132 31 F CA -1.157 56.851 58.000 0.013 0.000 0.957 31 F CB 1.084 40.091 39.000 0.012 0.000 1.286 31 F HN -0.001 nan 8.300 nan 0.000 0.440 32 K N 3.203 123.642 120.400 0.065 0.000 2.507 32 K HA 0.629 4.949 4.320 -0.000 0.000 0.251 32 K C -1.830 174.870 176.600 0.166 0.000 0.943 32 K CA -0.807 55.447 56.287 -0.055 0.000 0.794 32 K CB 2.100 34.573 32.500 -0.045 0.000 1.188 32 K HN 1.032 nan 8.250 nan 0.000 0.428 33 R N 3.132 123.733 120.500 0.168 0.000 2.476 33 R HA 0.535 4.875 4.340 -0.000 0.000 0.305 33 R C -0.403 175.967 176.300 0.117 0.000 0.965 33 R CA 0.399 56.621 56.100 0.203 0.000 0.867 33 R CB 1.471 31.969 30.300 0.330 0.000 1.176 33 R HN 0.922 nan 8.270 nan 0.000 0.447 34 G N 1.546 110.397 108.800 0.085 0.000 2.587 34 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.212 34 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.212 34 G C 0.136 175.065 174.900 0.049 0.000 1.327 34 G CA -0.045 45.094 45.100 0.064 0.000 0.898 34 G HN 0.839 nan 8.290 nan 0.000 0.551 35 S N -1.651 114.078 115.700 0.048 0.000 2.554 35 S HA 0.544 5.014 4.470 -0.000 0.000 0.227 35 S C 2.316 176.944 174.600 0.047 0.000 1.050 35 S CA 1.265 59.488 58.200 0.039 0.000 0.927 35 S CB 0.516 63.737 63.200 0.035 0.000 0.859 35 S HN 2.204 nan 8.310 nan 0.000 0.494 36 A N 1.326 124.194 122.820 0.079 0.000 2.125 36 A HA 0.375 4.695 4.320 -0.000 0.000 0.219 36 A C 0.712 178.354 177.584 0.096 0.000 1.156 36 A CA 0.718 52.832 52.037 0.128 0.000 0.671 36 A CB -0.458 18.674 19.000 0.220 0.000 0.794 36 A HN 0.578 nan 8.150 nan 0.000 0.459 37 L N -1.451 119.794 121.223 0.037 0.000 2.409 37 L HA 0.614 4.954 4.340 -0.000 0.000 0.262 37 L C -0.557 176.273 176.870 -0.066 0.000 0.992 37 L CA -0.584 54.228 54.840 -0.046 0.000 0.817 37 L CB 2.319 44.334 42.059 -0.073 0.000 1.350 37 L HN 0.178 nan 8.230 nan 0.000 0.411 38 E N 0.342 120.486 120.200 -0.092 0.000 2.433 38 E HA 0.392 4.742 4.350 -0.000 0.000 0.278 38 E C -1.587 174.961 176.600 -0.086 0.000 0.976 38 E CA -0.908 55.447 56.400 -0.075 0.000 0.793 38 E CB 2.705 32.377 29.700 -0.047 0.000 1.311 38 E HN 0.499 nan 8.360 nan 0.000 0.460 39 E N 1.316 121.480 120.200 -0.060 0.000 2.277 39 E HA 0.406 4.756 4.350 -0.000 0.000 0.274 39 E C -0.645 175.945 176.600 -0.016 0.000 1.022 39 E CA -0.524 55.853 56.400 -0.038 0.000 0.853 39 E CB 1.454 31.148 29.700 -0.011 0.000 1.086 39 E HN 0.108 nan 8.360 nan 0.000 0.397 40 K N 2.652 123.054 120.400 0.002 0.000 2.707 40 K HA 0.051 4.371 4.320 -0.000 0.000 0.283 40 K C -1.300 175.312 176.600 0.020 0.000 1.105 40 K CA -0.257 56.032 56.287 0.004 0.000 1.018 40 K CB 0.542 33.033 32.500 -0.015 0.000 1.315 40 K HN 0.650 nan 8.250 nan 0.000 0.495 41 E N 3.116 123.331 120.200 0.024 0.000 2.210 41 E HA -0.342 4.008 4.350 -0.000 0.000 0.201 41 E C -0.350 176.282 176.600 0.054 0.000 1.339 41 E CA 0.819 57.232 56.400 0.022 0.000 0.699 41 E CB -1.289 28.407 29.700 -0.007 0.000 1.126 41 E HN 0.930 nan 8.360 nan 0.000 0.355 42 N N -0.471 118.298 118.700 0.115 0.000 2.741 42 N HA -0.227 4.513 4.740 -0.000 0.000 0.251 42 N C -0.714 174.986 175.510 0.317 0.000 1.112 42 N CA 1.707 54.902 53.050 0.242 0.000 0.750 42 N CB -0.126 38.455 38.487 0.156 0.000 1.119 42 N HN 0.378 nan 8.380 nan 0.000 0.561 43 K N 0.144 120.654 120.400 0.184 0.000 2.480 43 K HA 0.559 4.879 4.320 -0.000 0.000 0.258 43 K C -0.406 176.227 176.600 0.054 0.000 0.990 43 K CA -0.684 55.702 56.287 0.165 0.000 0.857 43 K CB 1.712 34.272 32.500 0.100 0.000 1.384 43 K HN 0.010 nan 8.250 nan 0.000 0.446 44 I N 2.683 123.251 120.570 -0.003 0.000 2.315 44 I HA 0.183 4.353 4.170 -0.000 0.000 0.291 44 I C -0.683 175.351 176.117 -0.140 0.000 1.006 44 I CA -0.847 60.365 61.300 -0.147 0.000 1.265 44 I CB 0.904 38.702 38.000 -0.337 0.000 1.387 44 I HN 0.262 nan 8.210 nan 0.000 0.475 45 L N 8.455 129.600 121.223 -0.129 0.000 2.275 45 L HA 0.417 4.757 4.340 -0.000 0.000 0.288 45 L C -0.380 176.394 176.870 -0.159 0.000 1.046 45 L CA -0.246 54.521 54.840 -0.122 0.000 0.805 45 L CB 1.480 43.491 42.059 -0.079 0.000 1.193 45 L HN 0.281 nan 8.230 nan 0.000 0.426 46 V N 6.587 126.385 119.914 -0.192 0.000 2.432 46 V HA 0.272 4.392 4.120 -0.000 0.000 0.271 46 V C 0.886 176.919 176.094 -0.102 0.000 1.046 46 V CA -0.408 61.759 62.300 -0.221 0.000 0.945 46 V CB 0.760 32.394 31.823 -0.316 0.000 0.992 46 V HN 0.742 nan 8.190 nan 0.000 0.471 47 K N 2.905 123.282 120.400 -0.038 0.000 2.353 47 K HA 0.312 4.632 4.320 -0.000 0.000 0.195 47 K C 0.217 176.842 176.600 0.041 0.000 1.031 47 K CA 0.282 56.569 56.287 0.000 0.000 1.079 47 K CB 0.682 33.186 32.500 0.007 0.000 0.857 47 K HN 0.712 nan 8.250 nan 0.000 0.535 48 E N 0.727 120.986 120.200 0.099 0.000 2.291 48 E HA 0.081 4.431 4.350 -0.000 0.000 0.276 48 E C -0.901 175.823 176.600 0.206 0.000 0.896 48 E CA -0.384 56.093 56.400 0.129 0.000 0.774 48 E CB 1.981 31.761 29.700 0.133 0.000 1.227 48 E HN 0.023 nan 8.360 nan 0.000 0.413 49 T N 0.344 114.977 114.554 0.132 0.000 2.926 49 T HA 0.646 4.996 4.350 -0.000 0.000 0.307 49 T C 0.572 175.366 174.700 0.155 0.000 1.059 49 T CA 0.468 62.656 62.100 0.147 0.000 1.122 49 T CB 1.126 70.034 68.868 0.067 0.000 0.972 49 T HN 0.683 nan 8.240 nan 0.000 0.545 50 G N 1.095 109.995 108.800 0.167 0.000 2.344 50 G HA2 0.354 4.314 3.960 -0.000 0.000 0.282 50 G HA3 0.354 4.314 3.960 -0.000 0.000 0.282 50 G C -2.092 172.715 174.900 -0.155 0.000 1.281 50 G CA -1.072 44.016 45.100 -0.021 0.000 0.877 50 G HN 0.706 nan 8.290 nan 0.000 0.494 51 Y N -0.055 120.145 120.300 -0.167 0.000 2.328 51 Y HA 0.732 5.282 4.550 0.000 0.000 0.337 51 Y C -0.214 175.547 175.900 -0.231 0.000 1.008 51 Y CA -0.217 57.860 58.100 -0.038 0.000 1.129 51 Y CB 1.399 39.856 38.460 -0.005 0.000 1.185 51 Y HN 0.363 nan 8.280 nan 0.000 0.476 52 F N 3.072 123.129 119.950 0.178 0.000 2.546 52 F HA 0.403 4.930 4.527 -0.000 0.000 0.320 52 F C -0.760 175.199 175.800 0.265 0.000 1.076 52 F CA -1.451 56.657 58.000 0.181 0.000 0.928 52 F CB 1.279 40.324 39.000 0.075 0.000 1.189 52 F HN 0.269 nan 8.300 nan 0.000 0.465 53 F N 4.177 124.313 119.950 0.310 0.000 2.405 53 F HA 0.722 5.249 4.527 -0.000 0.000 0.355 53 F C -0.931 175.037 175.800 0.279 0.000 1.121 53 F CA -1.159 56.994 58.000 0.256 0.000 1.112 53 F CB 0.378 39.500 39.000 0.203 0.000 1.126 53 F HN 0.265 nan 8.300 nan 0.000 0.481 54 I N 8.193 128.557 120.570 -0.342 0.000 2.465 54 I HA 0.358 4.528 4.170 -0.000 0.000 0.291 54 I C -1.098 174.731 176.117 -0.481 0.000 1.014 54 I CA -0.937 60.187 61.300 -0.293 0.000 1.093 54 I CB 1.493 39.523 38.000 0.050 0.000 1.267 54 I HN 0.641 nan 8.210 nan 0.000 0.431 55 Y N 3.325 123.381 120.300 -0.406 0.000 2.665 55 Y HA 1.007 5.557 4.550 0.000 0.000 0.336 55 Y C -0.159 175.731 175.900 -0.017 0.000 1.085 55 Y CA -1.448 56.450 58.100 -0.338 0.000 1.096 55 Y CB 1.944 40.291 38.460 -0.189 0.000 1.301 55 Y HN 0.627 nan 8.280 nan 0.000 0.493 56 G N 0.744 109.554 108.800 0.017 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 -2.644 172.213 174.900 -0.073 0.000 1.575 56 G CA -0.961 44.192 45.100 0.088 0.000 0.890 56 G HN 0.879 nan 8.290 nan 0.000 0.612 57 Q N 0.391 119.971 119.800 -0.367 0.000 2.397 57 Q HA 0.791 5.131 4.340 -0.000 0.000 0.275 57 Q C -1.707 173.941 176.000 -0.586 0.000 1.090 57 Q CA -0.836 54.711 55.803 -0.427 0.000 0.809 57 Q CB 2.999 31.394 28.738 -0.572 0.000 1.362 57 Q HN 0.588 nan 8.270 nan 0.000 0.431 58 V N 3.420 123.023 119.914 -0.518 0.000 2.888 58 V HA 0.404 4.524 4.120 -0.000 0.000 0.309 58 V C -0.924 174.776 176.094 -0.656 0.000 1.114 58 V CA -0.824 61.079 62.300 -0.661 0.000 0.940 58 V CB 2.078 33.327 31.823 -0.957 0.000 1.021 58 V HN 0.808 nan 8.190 nan 0.000 0.426 59 L N 4.792 125.691 121.223 -0.541 0.000 2.262 59 L HA 0.554 4.894 4.340 -0.000 0.000 0.288 59 L C -1.295 175.306 176.870 -0.448 0.000 1.035 59 L CA -0.410 54.208 54.840 -0.370 0.000 0.820 59 L CB 0.650 42.607 42.059 -0.171 0.000 1.204 59 L HN 0.645 nan 8.230 nan 0.000 0.424 60 Y N 2.339 122.617 120.300 -0.037 0.000 2.327 60 Y HA 0.172 4.722 4.550 -0.000 0.000 0.336 60 Y C 1.388 177.269 175.900 -0.032 0.000 1.035 60 Y CA -0.457 57.617 58.100 -0.043 0.000 1.165 60 Y CB 1.442 39.876 38.460 -0.045 0.000 1.181 60 Y HN 0.583 nan 8.280 nan 0.000 0.494 61 T N -2.408 112.208 114.554 0.102 0.000 3.200 61 T HA 0.090 4.440 4.350 -0.000 0.000 0.284 61 T C -0.197 174.534 174.700 0.052 0.000 1.009 61 T CA -0.498 61.635 62.100 0.056 0.000 0.907 61 T CB -0.032 68.848 68.868 0.019 0.000 1.120 61 T HN 0.490 nan 8.240 nan 0.000 0.534 62 D N 2.536 122.980 120.400 0.073 0.000 2.264 62 D HA 0.183 4.823 4.640 -0.000 0.000 0.249 62 D C 0.640 176.951 176.300 0.018 0.000 1.070 62 D CA -0.374 53.648 54.000 0.036 0.000 0.912 62 D CB 1.503 42.319 40.800 0.026 0.000 1.193 62 D HN 0.494 nan 8.370 nan 0.000 0.427 63 K N -0.157 120.251 120.400 0.014 0.000 2.498 63 K HA 0.105 4.425 4.320 -0.000 0.000 0.207 63 K C 0.335 176.953 176.600 0.029 0.000 1.033 63 K CA -0.414 55.884 56.287 0.019 0.000 1.138 63 K CB -0.176 32.339 32.500 0.026 0.000 0.860 63 K HN 0.196 nan 8.250 nan 0.000 0.490 64 T N -0.416 114.143 114.554 0.008 0.000 4.309 64 T HA -0.012 4.338 4.350 -0.000 0.000 0.242 64 T C 0.667 175.403 174.700 0.059 0.000 1.142 64 T CA -0.304 61.829 62.100 0.056 0.000 1.042 64 T CB -1.150 67.737 68.868 0.031 0.000 1.366 64 T HN 0.543 nan 8.240 nan 0.000 0.942 65 Y N -0.487 119.789 120.300 -0.039 0.000 4.053 65 Y HA -0.425 4.125 4.550 -0.000 0.000 0.361 65 Y C 0.021 175.885 175.900 -0.060 0.000 1.000 65 Y CA 1.164 59.239 58.100 -0.041 0.000 2.443 65 Y CB -1.738 36.702 38.460 -0.034 0.000 1.032 65 Y HN 1.049 nan 8.280 nan 0.000 0.520 66 A N 1.045 123.333 122.820 -0.887 0.000 2.500 66 A HA 0.686 5.006 4.320 -0.000 0.000 0.288 66 A C -0.642 176.576 177.584 -0.610 0.000 1.045 66 A CA -0.469 51.079 52.037 -0.815 0.000 0.830 66 A CB 0.821 19.100 19.000 -1.201 0.000 1.337 66 A HN 0.273 nan 8.150 nan 0.000 0.400 67 M N 0.998 120.268 119.600 -0.550 0.000 2.761 67 M HA 0.898 5.378 4.480 -0.000 0.000 0.305 67 M C 0.435 176.244 176.300 -0.818 0.000 1.235 67 M CA -0.135 54.717 55.300 -0.747 0.000 0.850 67 M CB 1.836 33.812 32.600 -1.041 0.000 1.744 67 M HN 1.563 nan 8.290 nan 0.000 0.480 68 G N 0.234 108.509 108.800 -0.874 0.000 2.325 68 G HA2 0.479 4.439 3.960 -0.000 0.000 0.297 68 G HA3 0.479 4.439 3.960 -0.000 0.000 0.297 68 G C -1.835 173.025 174.900 -0.066 0.000 1.448 68 G CA -0.776 44.082 45.100 -0.403 0.000 0.838 68 G HN 1.020 nan 8.290 nan 0.000 0.579 69 H N -1.405 117.642 119.070 -0.038 0.000 2.949 69 H HA 0.827 5.383 4.556 -0.000 0.000 0.356 69 H C -1.322 173.944 175.328 -0.104 0.000 1.212 69 H CA -1.085 54.912 56.048 -0.085 0.000 1.136 69 H CB 1.665 31.408 29.762 -0.033 0.000 1.869 69 H HN 0.559 nan 8.280 nan 0.000 0.556 70 L N 1.295 122.489 121.223 -0.048 0.000 2.381 70 L HA 0.505 4.845 4.340 -0.000 0.000 0.268 70 L C -0.276 176.590 176.870 -0.008 0.000 0.997 70 L CA -0.926 53.874 54.840 -0.067 0.000 0.818 70 L CB 2.444 44.452 42.059 -0.086 0.000 1.310 70 L HN 0.445 nan 8.230 nan 0.000 0.416 71 I N 2.481 123.064 120.570 0.022 0.000 2.330 71 I HA 0.295 4.465 4.170 -0.000 0.000 0.286 71 I C -0.364 175.748 176.117 -0.008 0.000 1.025 71 I CA -0.251 61.091 61.300 0.070 0.000 1.197 71 I CB 1.330 39.471 38.000 0.235 0.000 1.358 71 I HN 0.636 nan 8.210 nan 0.000 0.467 72 Q N 6.012 125.830 119.800 0.030 0.000 2.248 72 Q HA 0.601 4.941 4.340 -0.000 0.000 0.263 72 Q C -0.536 175.469 176.000 0.007 0.000 1.007 72 Q CA -0.990 54.816 55.803 0.005 0.000 0.877 72 Q CB 2.950 31.718 28.738 0.051 0.000 1.315 72 Q HN 0.477 nan 8.270 nan 0.000 0.454 73 R N 1.141 121.621 120.500 -0.033 0.000 2.534 73 R HA 0.326 4.666 4.340 -0.000 0.000 0.301 73 R C -1.207 175.074 176.300 -0.031 0.000 0.961 73 R CA -0.557 55.515 56.100 -0.047 0.000 0.871 73 R CB 1.079 31.327 30.300 -0.087 0.000 1.170 73 R HN 0.508 nan 8.270 nan 0.000 0.446 74 K N 4.172 124.552 120.400 -0.033 0.000 2.347 74 K HA 0.222 4.542 4.320 -0.000 0.000 0.262 74 K C -0.592 175.977 176.600 -0.051 0.000 1.052 74 K CA -0.473 55.796 56.287 -0.030 0.000 0.946 74 K CB 1.567 34.052 32.500 -0.024 0.000 1.220 74 K HN 0.362 nan 8.250 nan 0.000 0.450 75 K N 1.487 121.862 120.400 -0.041 0.000 2.489 75 K HA -0.023 4.297 4.320 -0.000 0.000 0.278 75 K C 1.115 177.674 176.600 -0.068 0.000 1.000 75 K CA -0.271 55.987 56.287 -0.048 0.000 1.012 75 K CB 0.799 33.297 32.500 -0.003 0.000 0.903 75 K HN 0.246 nan 8.250 nan 0.000 0.485 76 V N 1.927 121.758 119.914 -0.139 0.000 2.407 76 V HA -0.113 4.007 4.120 -0.000 0.000 0.245 76 V C 0.715 176.779 176.094 -0.050 0.000 1.041 76 V CA 1.191 63.387 62.300 -0.173 0.000 1.040 76 V CB -0.554 31.035 31.823 -0.389 0.000 0.671 76 V HN 0.637 nan 8.190 nan 0.000 0.455 77 H N -1.277 117.750 119.070 -0.071 0.000 2.479 77 H HA 0.648 5.204 4.556 -0.000 0.000 0.335 77 H C 0.384 175.612 175.328 -0.166 0.000 1.142 77 H CA -0.643 55.303 56.048 -0.171 0.000 1.234 77 H CB 2.209 31.902 29.762 -0.115 0.000 1.503 77 H HN -0.105 nan 8.280 nan 0.000 0.510 78 V N 0.748 120.517 119.914 -0.241 0.000 3.264 78 V HA 0.188 4.308 4.120 -0.000 0.000 0.217 78 V C -0.576 175.529 176.094 0.018 0.000 1.236 78 V CA -0.069 62.176 62.300 -0.091 0.000 1.287 78 V CB -0.112 31.672 31.823 -0.065 0.000 1.241 78 V HN 0.805 nan 8.190 nan 0.000 0.518 79 F N -0.159 119.800 119.950 0.016 0.000 2.144 79 F HA 0.196 4.723 4.527 -0.000 0.000 0.510 79 F C 1.192 176.995 175.800 0.005 0.000 1.277 79 F CA 0.486 58.489 58.000 0.005 0.000 1.638 79 F CB -1.581 37.424 39.000 0.008 0.000 2.620 79 F HN 0.708 nan 8.300 nan 0.000 0.724 80 G N 2.838 111.738 108.800 0.166 0.000 2.652 80 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.318 80 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.318 80 G C 0.439 175.379 174.900 0.066 0.000 1.295 80 G CA 0.842 46.001 45.100 0.098 0.000 0.999 80 G HN 1.644 nan 8.290 nan 0.000 0.548 81 D N 1.479 121.914 120.400 0.058 0.000 2.460 81 D HA 0.210 4.850 4.640 -0.000 0.000 0.229 81 D C 0.553 176.879 176.300 0.043 0.000 1.170 81 D CA 0.199 54.223 54.000 0.040 0.000 0.827 81 D CB -0.258 40.560 40.800 0.029 0.000 0.973 81 D HN 0.654 nan 8.370 nan 0.000 0.496 82 E N 0.109 120.348 120.200 0.064 0.000 2.390 82 E HA 0.204 4.554 4.350 -0.000 0.000 0.261 82 E C -0.386 176.238 176.600 0.041 0.000 1.076 82 E CA -0.553 55.885 56.400 0.064 0.000 0.905 82 E CB 1.150 30.914 29.700 0.105 0.000 0.984 82 E HN 0.144 nan 8.360 nan 0.000 0.427 83 L N 1.814 123.056 121.223 0.030 0.000 2.292 83 L HA 0.043 4.383 4.340 -0.000 0.000 0.284 83 L C 1.309 178.189 176.870 0.017 0.000 1.065 83 L CA 0.315 55.166 54.840 0.017 0.000 0.806 83 L CB 1.390 43.456 42.059 0.012 0.000 1.175 83 L HN 0.507 nan 8.230 nan 0.000 0.431 84 S N 2.463 118.168 115.700 0.009 0.000 2.607 84 S HA 0.099 4.569 4.470 -0.000 0.000 0.224 84 S C 0.494 175.093 174.600 -0.002 0.000 0.969 84 S CA 0.052 58.254 58.200 0.003 0.000 0.927 84 S CB 0.033 63.229 63.200 -0.007 0.000 0.772 84 S HN 0.404 nan 8.310 nan 0.000 0.533 85 L N 2.870 124.094 121.223 0.001 0.000 2.318 85 L HA 0.572 4.912 4.340 -0.000 0.000 0.277 85 L C -1.246 175.623 176.870 -0.001 0.000 1.008 85 L CA -0.445 54.396 54.840 0.003 0.000 0.846 85 L CB 1.308 43.376 42.059 0.014 0.000 1.220 85 L HN 0.036 nan 8.230 nan 0.000 0.423 86 V N 3.395 123.299 119.914 -0.017 0.000 2.483 86 V HA 0.460 4.580 4.120 -0.000 0.000 0.295 86 V C 0.471 176.530 176.094 -0.058 0.000 1.035 86 V CA -0.562 61.717 62.300 -0.035 0.000 0.896 86 V CB 2.041 33.835 31.823 -0.049 0.000 0.986 86 V HN 0.811 nan 8.190 nan 0.000 0.447 87 T N 5.029 119.544 114.554 -0.065 0.000 2.756 87 T HA 0.656 5.006 4.350 -0.000 0.000 0.290 87 T C -0.860 173.733 174.700 -0.178 0.000 0.985 87 T CA -0.556 61.489 62.100 -0.092 0.000 0.955 87 T CB 0.429 69.271 68.868 -0.042 0.000 0.930 87 T HN 0.200 nan 8.240 nan 0.000 0.451 88 L N 6.122 127.140 121.223 -0.341 0.000 2.343 88 L HA 0.619 4.959 4.340 -0.000 0.000 0.275 88 L C 0.954 177.436 176.870 -0.647 0.000 1.056 88 L CA -0.468 53.942 54.840 -0.717 0.000 0.804 88 L CB -0.343 40.929 42.059 -1.312 0.000 1.203 88 L HN 0.974 nan 8.230 nan 0.000 0.440 89 F N -0.821 119.120 119.950 -0.015 0.000 2.507 89 F HA -0.379 4.148 4.527 0.000 0.000 0.745 89 F C 0.948 176.703 175.800 -0.075 0.000 0.517 89 F CA 0.817 58.793 58.000 -0.041 0.000 0.793 89 F CB -0.945 38.023 39.000 -0.053 0.000 1.733 89 F HN 0.737 nan 8.300 nan 0.000 0.275 90 R N 0.774 121.333 120.500 0.100 0.000 1.200 90 R HA -0.091 4.249 4.340 -0.000 0.000 0.419 90 R C -1.204 175.022 176.300 -0.123 0.000 1.345 90 R CA 0.563 56.616 56.100 -0.078 0.000 1.193 90 R CB -1.528 28.732 30.300 -0.066 0.000 3.456 90 R HN 1.310 nan 8.270 nan 0.000 0.497 91 C N 3.681 122.823 119.300 -0.263 0.000 2.913 91 C HA 1.002 5.462 4.460 -0.000 0.000 0.322 91 C C 0.206 175.079 174.990 -0.194 0.000 1.292 91 C CA -1.055 57.843 59.018 -0.200 0.000 1.649 91 C CB 1.326 28.944 27.740 -0.202 0.000 2.139 91 C HN 0.738 nan 8.230 nan 0.000 0.475 92 I N 0.712 121.202 120.570 -0.133 0.000 2.865 92 I HA 0.534 4.704 4.170 -0.000 0.000 0.302 92 I C -1.021 175.023 176.117 -0.122 0.000 1.140 92 I CA -0.384 60.819 61.300 -0.162 0.000 1.021 92 I CB 2.109 40.022 38.000 -0.146 0.000 1.233 92 I HN 0.647 nan 8.210 nan 0.000 0.427 93 Q N 3.479 123.174 119.800 -0.176 0.000 2.280 93 Q HA 0.339 4.679 4.340 -0.000 0.000 0.259 93 Q C -1.454 174.454 176.000 -0.152 0.000 0.964 93 Q CA -0.730 55.008 55.803 -0.109 0.000 0.844 93 Q CB 2.621 31.344 28.738 -0.025 0.000 1.334 93 Q HN 0.543 nan 8.270 nan 0.000 0.423 94 N N 2.317 120.960 118.700 -0.094 0.000 2.441 94 N HA 0.204 4.944 4.740 -0.000 0.000 0.251 94 N C -0.208 175.266 175.510 -0.059 0.000 1.242 94 N CA 0.443 53.443 53.050 -0.083 0.000 0.898 94 N CB 0.600 39.084 38.487 -0.005 0.000 1.100 94 N HN 0.406 nan 8.380 nan 0.000 0.443 95 M N 1.828 121.394 119.600 -0.057 0.000 2.578 95 M HA 0.503 4.983 4.480 -0.000 0.000 0.321 95 M C -1.970 174.344 176.300 0.022 0.000 1.182 95 M CA -2.157 53.131 55.300 -0.020 0.000 0.965 95 M CB 0.764 33.338 32.600 -0.044 0.000 1.694 95 M HN 0.236 nan 8.290 nan 0.000 0.461 96 P HA 0.317 nan 4.420 nan 0.000 0.307 96 P C 0.054 177.374 177.300 0.034 0.000 1.306 96 P CA -0.233 62.886 63.100 0.031 0.000 0.742 96 P CB 0.976 32.692 31.700 0.027 0.000 1.349 97 E N -1.676 118.542 120.200 0.030 0.000 2.453 97 E HA -0.019 4.331 4.350 -0.000 0.000 0.211 97 E C 1.233 177.847 176.600 0.023 0.000 0.897 97 E CA 0.446 56.863 56.400 0.029 0.000 1.063 97 E CB 0.065 29.781 29.700 0.026 0.000 1.080 97 E HN 0.538 nan 8.360 nan 0.000 0.512 98 T N -1.306 113.260 114.554 0.021 0.000 2.967 98 T HA 0.155 4.505 4.350 -0.000 0.000 0.238 98 T C 0.917 175.628 174.700 0.018 0.000 1.024 98 T CA 0.084 62.194 62.100 0.018 0.000 1.234 98 T CB -0.112 68.765 68.868 0.016 0.000 0.931 98 T HN 0.008 nan 8.240 nan 0.000 0.417 99 L N 2.830 124.065 121.223 0.019 0.000 2.599 99 L HA 0.449 4.789 4.340 -0.000 0.000 0.241 99 L C -2.712 174.173 176.870 0.024 0.000 1.207 99 L CA -2.127 52.724 54.840 0.020 0.000 0.987 99 L CB 0.812 42.881 42.059 0.018 0.000 1.318 99 L HN 0.129 nan 8.230 nan 0.000 0.458 100 P HA -0.052 nan 4.420 nan 0.000 0.258 100 P C -0.527 176.797 177.300 0.040 0.000 1.172 100 P CA 0.631 63.752 63.100 0.036 0.000 0.762 100 P CB 0.253 31.975 31.700 0.037 0.000 0.764 101 N N 3.277 122.006 118.700 0.047 0.000 3.153 101 N HA 0.075 4.815 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 -0.300 52.777 53.050 0.045 0.000 0.754 101 N CB 0.532 39.038 38.487 0.032 0.000 1.558 101 N HN 0.236 nan 8.380 nan 0.000 0.605 102 N N 0.211 118.965 118.700 0.091 0.000 2.612 102 N HA 0.003 4.743 4.740 -0.000 0.000 0.224 102 N C -0.086 175.488 175.510 0.107 0.000 1.051 102 N CA 0.745 53.861 53.050 0.109 0.000 0.889 102 N CB 0.295 38.863 38.487 0.135 0.000 1.449 102 N HN 0.515 nan 8.380 nan 0.000 0.442 103 S N 0.172 115.925 115.700 0.088 0.000 3.153 103 S HA -0.210 4.260 4.470 -0.000 0.000 0.856 103 S C -0.623 174.051 174.600 0.124 0.000 1.042 103 S CA 0.071 58.280 58.200 0.015 0.000 1.234 103 S CB -1.421 61.784 63.200 0.009 0.000 0.879 103 S HN 0.465 nan 8.310 nan 0.000 0.260 104 C N 7.068 126.461 119.300 0.156 0.000 2.642 104 C HA 0.686 5.146 4.460 -0.000 0.000 0.344 104 C C -0.777 174.381 174.990 0.281 0.000 1.110 104 C CA -0.527 58.634 59.018 0.239 0.000 1.298 104 C CB 0.819 28.739 27.740 0.300 0.000 1.827 104 C HN 1.117 nan 8.230 nan 0.000 0.467 105 Y N 3.978 124.349 120.300 0.119 0.000 2.420 105 Y HA 0.752 5.302 4.550 -0.000 0.000 0.334 105 Y C 0.016 175.982 175.900 0.110 0.000 1.094 105 Y CA 0.247 58.425 58.100 0.130 0.000 1.126 105 Y CB 1.579 40.120 38.460 0.136 0.000 1.217 105 Y HN 0.744 nan 8.280 nan 0.000 0.462 106 S N 3.303 118.708 115.700 -0.492 0.000 2.542 106 S HA 0.874 5.344 4.470 -0.000 0.000 0.276 106 S C -1.779 172.470 174.600 -0.584 0.000 1.148 106 S CA 0.011 58.008 58.200 -0.338 0.000 0.886 106 S CB 0.862 63.959 63.200 -0.171 0.000 1.109 106 S HN 1.257 nan 8.310 nan 0.000 0.458 107 A N 1.914 124.440 122.820 -0.490 0.000 2.609 107 A HA 1.028 5.348 4.320 -0.000 0.000 0.291 107 A C -0.086 176.944 177.584 -0.924 0.000 1.096 107 A CA -0.169 51.464 52.037 -0.673 0.000 0.684 107 A CB 1.066 19.814 19.000 -0.421 0.000 1.282 107 A HN 1.772 nan 8.150 nan 0.000 0.412 108 G N -0.888 107.184 108.800 -1.213 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 -1.710 173.159 174.900 -0.052 0.000 1.397 108 G CA -0.533 44.082 45.100 -0.809 0.000 0.790 108 G HN 0.808 nan 8.290 nan 0.000 0.486 109 I N 0.528 121.291 120.570 0.321 0.000 2.493 109 I HA 0.720 4.889 4.170 -0.000 0.000 0.298 109 I C 0.341 176.735 176.117 0.462 0.000 0.998 109 I CA -0.749 60.809 61.300 0.430 0.000 1.137 109 I CB 1.983 40.208 38.000 0.375 0.000 1.310 109 I HN 0.812 nan 8.210 nan 0.000 0.445 110 A N 5.253 128.308 122.820 0.391 0.000 2.572 110 A HA 0.586 4.906 4.320 -0.000 0.000 0.295 110 A C -1.220 176.445 177.584 0.135 0.000 1.072 110 A CA -0.766 51.414 52.037 0.238 0.000 0.691 110 A CB 1.867 20.941 19.000 0.124 0.000 1.291 110 A HN 0.673 nan 8.150 nan 0.000 0.404 111 K N 1.428 121.795 120.400 -0.054 0.000 2.183 111 K HA 0.721 5.041 4.320 -0.000 0.000 0.274 111 K C -1.307 175.222 176.600 -0.118 0.000 1.009 111 K CA -0.287 55.801 56.287 -0.331 0.000 0.888 111 K CB 0.472 32.624 32.500 -0.580 0.000 1.078 111 K HN 0.624 nan 8.250 nan 0.000 0.459 112 L N 2.573 123.781 121.223 -0.025 0.000 2.309 112 L HA 0.532 4.872 4.340 -0.000 0.000 0.261 112 L C -0.466 176.397 176.870 -0.012 0.000 1.021 112 L CA -1.027 53.782 54.840 -0.052 0.000 0.823 112 L CB 2.215 44.150 42.059 -0.207 0.000 1.366 112 L HN 0.673 nan 8.230 nan 0.000 0.423 113 E N -0.136 120.024 120.200 -0.067 0.000 2.336 113 E HA 0.313 4.663 4.350 -0.000 0.000 0.267 113 E C -1.319 175.227 176.600 -0.090 0.000 0.906 113 E CA -0.980 55.389 56.400 -0.052 0.000 0.781 113 E CB 2.146 31.799 29.700 -0.079 0.000 1.261 113 E HN 0.445 nan 8.360 nan 0.000 0.436 114 E N 0.254 120.421 120.200 -0.055 0.000 2.765 114 E HA -0.042 4.308 4.350 -0.000 0.000 0.256 114 E C 0.667 177.195 176.600 -0.120 0.000 0.935 114 E CA 1.403 57.766 56.400 -0.062 0.000 0.954 114 E CB 0.145 29.829 29.700 -0.027 0.000 0.908 114 E HN 0.860 nan 8.360 nan 0.000 0.500 115 G N 3.792 112.526 108.800 -0.110 0.000 2.232 115 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.226 115 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.226 115 G C 0.030 174.851 174.900 -0.131 0.000 0.996 115 G CA -0.056 44.972 45.100 -0.119 0.000 0.626 115 G HN 0.571 nan 8.290 nan 0.000 0.509 116 D N 1.659 121.968 120.400 -0.152 0.000 2.382 116 D HA 0.483 5.123 4.640 -0.000 0.000 0.240 116 D C 0.589 176.808 176.300 -0.136 0.000 1.146 116 D CA 0.561 54.474 54.000 -0.144 0.000 0.897 116 D CB 0.688 41.391 40.800 -0.161 0.000 1.197 116 D HN 0.595 nan 8.370 nan 0.000 0.432 117 E N 0.536 120.674 120.200 -0.102 0.000 2.266 117 E HA 0.487 4.837 4.350 -0.000 0.000 0.268 117 E C -0.574 175.997 176.600 -0.049 0.000 0.879 117 E CA -0.715 55.638 56.400 -0.078 0.000 0.762 117 E CB 2.094 31.770 29.700 -0.040 0.000 1.199 117 E HN 0.195 nan 8.360 nan 0.000 0.422 118 L N 2.566 123.769 121.223 -0.034 0.000 2.331 118 L HA 0.470 4.810 4.340 -0.000 0.000 0.275 118 L C -0.250 176.774 176.870 0.256 0.000 1.022 118 L CA -0.623 54.254 54.840 0.062 0.000 0.812 118 L CB 1.474 43.505 42.059 -0.047 0.000 1.257 118 L HN 0.588 nan 8.230 nan 0.000 0.435 119 Q N 2.442 122.435 119.800 0.321 0.000 2.435 119 Q HA 0.529 4.869 4.340 -0.000 0.000 0.282 119 Q C -1.900 174.095 176.000 -0.007 0.000 1.020 119 Q CA -0.962 55.008 55.803 0.278 0.000 0.820 119 Q CB 2.679 31.569 28.738 0.254 0.000 1.436 119 Q HN 0.360 nan 8.270 nan 0.000 0.395 120 L N 1.755 122.821 121.223 -0.261 0.000 2.305 120 L HA 0.870 5.210 4.340 -0.000 0.000 0.284 120 L C -1.404 175.375 176.870 -0.152 0.000 1.013 120 L CA -0.072 54.543 54.840 -0.375 0.000 0.819 120 L CB 0.877 42.541 42.059 -0.658 0.000 1.227 120 L HN 0.950 nan 8.230 nan 0.000 0.417 121 A N 6.307 129.002 122.820 -0.208 0.000 2.386 121 A HA 0.769 5.089 4.320 -0.000 0.000 0.311 121 A C -0.850 176.444 177.584 -0.483 0.000 1.068 121 A CA -0.561 51.174 52.037 -0.503 0.000 0.743 121 A CB 1.198 19.938 19.000 -0.432 0.000 1.258 121 A HN 0.646 nan 8.150 nan 0.000 0.429 122 I N 2.677 122.874 120.570 -0.622 0.000 2.330 122 I HA 0.291 4.461 4.170 -0.000 0.000 0.289 122 I C -2.167 173.531 176.117 -0.700 0.000 1.001 122 I CA -2.065 58.963 61.300 -0.452 0.000 1.193 122 I CB 2.316 40.168 38.000 -0.247 0.000 1.345 122 I HN 0.365 nan 8.210 nan 0.000 0.461 123 P HA 0.167 nan 4.420 nan 0.000 0.232 123 P C -0.541 176.578 177.300 -0.302 0.000 1.738 123 P CA 0.334 62.980 63.100 -0.758 0.000 0.948 123 P CB -0.117 31.300 31.700 -0.470 0.000 1.943 124 R N -0.099 120.267 120.500 -0.222 0.000 2.739 124 R HA 0.229 4.569 4.340 -0.000 0.000 0.271 124 R C 0.833 177.126 176.300 -0.013 0.000 1.010 124 R CA -0.722 55.329 56.100 -0.081 0.000 0.897 124 R CB 1.678 31.917 30.300 -0.101 0.000 1.236 124 R HN 0.059 nan 8.270 nan 0.000 0.466 125 E N 0.774 120.986 120.200 0.019 0.000 2.028 125 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 125 E C -0.136 176.477 176.600 0.022 0.000 0.984 125 E CA 1.253 57.677 56.400 0.040 0.000 0.800 125 E CB 0.132 29.855 29.700 0.038 0.000 0.758 125 E HN 0.354 nan 8.360 nan 0.000 0.448 126 N N -0.311 118.392 118.700 0.004 0.000 2.703 126 N HA 0.230 4.970 4.740 -0.000 0.000 0.283 126 N C -1.386 174.117 175.510 -0.012 0.000 1.851 126 N CA -0.113 52.936 53.050 -0.002 0.000 0.826 126 N CB 1.583 40.072 38.487 0.003 0.000 1.239 126 N HN 0.071 nan 8.380 nan 0.000 0.495 127 A N 0.839 123.645 122.820 -0.024 0.000 2.584 127 A HA -0.018 4.302 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 0.415 52.444 52.037 -0.014 0.000 0.756 127 A CB 0.218 19.209 19.000 -0.016 0.000 0.963 127 A HN 0.303 nan 8.150 nan 0.000 0.511 128 Q N 1.445 121.257 119.800 0.019 0.000 2.423 128 Q HA 0.428 4.768 4.340 -0.000 0.000 0.235 128 Q C -0.847 175.168 176.000 0.025 0.000 1.100 128 Q CA 0.264 56.076 55.803 0.015 0.000 0.908 128 Q CB 0.453 29.203 28.738 0.019 0.000 1.312 128 Q HN 0.582 nan 8.270 nan 0.000 0.497 129 I N 0.322 120.877 120.570 -0.025 0.000 2.846 129 I HA 0.283 4.453 4.170 -0.000 0.000 0.307 129 I C -0.005 176.056 176.117 -0.094 0.000 1.053 129 I CA -0.572 60.677 61.300 -0.085 0.000 1.050 129 I CB 2.207 40.124 38.000 -0.139 0.000 1.239 129 I HN 0.296 nan 8.210 nan 0.000 0.439 130 S N 3.951 119.576 115.700 -0.125 0.000 2.442 130 S HA 0.456 4.926 4.470 -0.000 0.000 0.297 130 S C -0.107 174.436 174.600 -0.094 0.000 1.131 130 S CA -0.399 57.750 58.200 -0.087 0.000 1.092 130 S CB 0.298 63.456 63.200 -0.070 0.000 0.998 130 S HN 0.403 nan 8.310 nan 0.000 0.478 131 L N 4.455 125.639 121.223 -0.067 0.000 2.851 131 L HA 0.428 4.768 4.340 -0.000 0.000 0.237 131 L C -0.036 176.834 176.870 0.000 0.000 1.257 131 L CA 0.154 54.959 54.840 -0.058 0.000 1.061 131 L CB -0.356 41.661 42.059 -0.070 0.000 1.372 131 L HN 0.546 nan 8.230 nan 0.000 0.493 132 D N -0.623 119.787 120.400 0.017 0.000 2.302 132 D HA 0.228 4.868 4.640 -0.000 0.000 0.248 132 D C 1.403 177.770 176.300 0.113 0.000 1.094 132 D CA 0.291 54.324 54.000 0.055 0.000 0.897 132 D CB 1.825 42.652 40.800 0.046 0.000 1.200 132 D HN 0.161 nan 8.370 nan 0.000 0.429 133 G N 2.083 110.963 108.800 0.132 0.000 2.475 133 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 133 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 133 G C 0.931 175.979 174.900 0.247 0.000 1.125 133 G CA 0.708 45.922 45.100 0.190 0.000 0.755 133 G HN 0.493 nan 8.290 nan 0.000 0.565 134 D N 0.767 121.283 120.400 0.195 0.000 2.085 134 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 134 D C 2.945 179.455 176.300 0.349 0.000 0.981 134 D CA 1.796 55.933 54.000 0.228 0.000 0.834 134 D CB -0.933 39.953 40.800 0.142 0.000 0.992 134 D HN 0.386 nan 8.370 nan 0.000 0.457 135 V N 0.085 120.117 119.914 0.197 0.000 2.427 135 V HA -0.038 4.082 4.120 -0.000 0.000 0.248 135 V C 1.244 177.307 176.094 -0.053 0.000 1.051 135 V CA 1.529 63.885 62.300 0.093 0.000 1.048 135 V CB -1.158 30.672 31.823 0.011 0.000 0.666 135 V HN 0.248 nan 8.190 nan 0.000 0.456 136 T N 0.439 114.999 114.554 0.010 0.000 2.840 136 T HA 0.727 5.077 4.350 -0.000 0.000 0.287 136 T C -0.944 173.875 174.700 0.198 0.000 0.991 136 T CA -0.556 61.474 62.100 -0.116 0.000 0.964 136 T CB 1.353 70.144 68.868 -0.128 0.000 0.954 136 T HN 0.708 nan 8.240 nan 0.000 0.438 137 F N 1.118 121.217 119.950 0.249 0.000 2.662 137 F HA 0.899 5.426 4.527 -0.000 0.000 0.312 137 F C -1.913 173.886 175.800 -0.001 0.000 1.113 137 F CA -2.217 55.889 58.000 0.177 0.000 0.951 137 F CB 1.251 40.366 39.000 0.192 0.000 1.344 137 F HN 0.505 nan 8.300 nan 0.000 0.462 138 F N 1.470 121.215 119.950 -0.342 0.000 2.529 138 F HA 0.785 5.312 4.527 -0.000 0.000 0.320 138 F C 0.409 175.819 175.800 -0.650 0.000 1.118 138 F CA -1.417 56.218 58.000 -0.607 0.000 0.915 138 F CB 1.780 40.059 39.000 -1.201 0.000 1.161 138 F HN 0.824 nan 8.300 nan 0.000 0.445 139 G N 2.993 111.132 108.800 -1.102 0.000 2.711 139 G HA2 0.459 4.419 3.960 -0.000 0.000 0.186 139 G HA3 0.459 4.419 3.960 -0.000 0.000 0.186 139 G C -0.556 173.656 174.900 -1.148 0.000 1.635 139 G CA 0.194 44.057 45.100 -2.061 0.000 1.065 139 G HN 1.784 nan 8.290 nan 0.000 0.545 140 A N -1.949 120.454 122.820 -0.696 0.000 2.406 140 A HA 0.145 4.465 4.320 -0.000 0.000 0.668 140 A C -0.640 176.990 177.584 0.077 0.000 0.230 140 A CA 0.392 52.278 52.037 -0.251 0.000 0.150 140 A CB -1.640 17.098 19.000 -0.437 0.000 3.867 140 A HN 1.850 nan 8.150 nan 0.000 0.535 141 L N 2.428 123.844 121.223 0.323 0.000 2.436 141 L HA 0.784 5.124 4.340 -0.000 0.000 0.268 141 L C -0.109 176.961 176.870 0.333 0.000 0.974 141 L CA -0.764 54.287 54.840 0.351 0.000 0.826 141 L CB 1.537 43.846 42.059 0.416 0.000 1.291 141 L HN 0.795 nan 8.230 nan 0.000 0.406 142 K N 4.941 125.442 120.400 0.168 0.000 2.258 142 K HA 0.487 4.807 4.320 -0.000 0.000 0.284 142 K C -0.957 175.566 176.600 -0.128 0.000 1.051 142 K CA -0.521 55.639 56.287 -0.212 0.000 0.923 142 K CB 0.816 33.121 32.500 -0.325 0.000 1.046 142 K HN 0.644 nan 8.250 nan 0.000 0.474 143 L N 4.902 126.032 121.223 -0.155 0.000 2.439 143 L HA 0.280 4.620 4.340 -0.000 0.000 0.261 143 L C 0.446 177.271 176.870 -0.075 0.000 1.153 143 L CA -0.749 54.058 54.840 -0.056 0.000 0.808 143 L CB 0.523 42.587 42.059 0.007 0.000 1.126 143 L HN 0.572 nan 8.230 nan 0.000 0.460 144 L N 0.000 121.195 121.223 -0.047 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 -0.031 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502