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 1dzk_1_B DATA FIRST_RESID 10 DATA SEQUENCE FELSGKWITS YIGSSDLEKI GENAPFQVFM RSIEFDDKES KVYLNFFSKE DATA SEQUENCE NGIcEEFSLI GTKQEGNTYD VNYAGNNKFV VSYASETALI ISNINVDEEG DATA SEQUENCE DKTIMTGLLG KGTDIEDQDL EKFKEVTREN GIPEENIVNI IERDDcPA 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.833 175.800 0.054 0.000 0.967 10 F CA 0.000 58.021 58.000 0.035 0.000 1.383 10 F CB 0.000 39.012 39.000 0.020 0.000 1.145 11 E N 1.980 122.116 120.200 -0.107 0.000 2.345 11 E HA 0.322 4.676 4.350 0.007 0.000 0.259 11 E C 0.592 177.085 176.600 -0.178 0.000 1.117 11 E CA -0.752 55.432 56.400 -0.359 0.000 0.913 11 E CB 0.692 30.395 29.700 0.004 0.000 1.057 11 E HN 0.178 nan 8.360 nan 0.000 0.432 12 L N 1.468 122.613 121.223 -0.131 0.000 2.834 12 L HA 0.014 4.359 4.340 0.007 0.000 0.252 12 L C -0.073 177.122 176.870 0.541 0.000 1.152 12 L CA 0.839 55.828 54.840 0.248 0.000 0.898 12 L CB -1.840 40.282 42.059 0.104 0.000 1.078 12 L HN 0.463 nan 8.230 nan 0.000 0.439 13 S N -0.128 115.781 115.700 0.348 0.000 2.422 13 S HA 0.697 5.171 4.470 0.007 0.000 0.298 13 S C 0.650 175.359 174.600 0.182 0.000 1.118 13 S CA -0.112 58.277 58.200 0.314 0.000 1.083 13 S CB 1.757 65.097 63.200 0.234 0.000 0.971 13 S HN 0.608 nan 8.310 nan 0.000 0.478 14 G N 2.503 111.408 108.800 0.174 0.000 2.336 14 G HA2 0.221 4.185 3.960 0.007 0.000 0.286 14 G HA3 0.221 4.185 3.960 0.007 0.000 0.286 14 G C -1.546 173.299 174.900 -0.092 0.000 1.269 14 G CA -0.966 44.118 45.100 -0.026 0.000 0.873 14 G HN 0.585 nan 8.290 nan 0.000 0.494 15 K N -0.357 119.894 120.400 -0.247 0.000 2.339 15 K HA 0.442 4.767 4.320 0.007 0.000 0.286 15 K C -1.384 174.966 176.600 -0.417 0.000 1.050 15 K CA -0.307 55.860 56.287 -0.200 0.000 0.956 15 K CB 0.507 32.914 32.500 -0.155 0.000 0.990 15 K HN 0.435 nan 8.250 nan 0.000 0.475 16 W N 5.007 126.321 121.300 0.023 0.000 3.097 16 W HA 0.386 5.051 4.660 0.008 0.000 0.335 16 W C -0.915 175.624 176.519 0.033 0.000 1.114 16 W CA -0.932 56.426 57.345 0.022 0.000 1.231 16 W CB 1.331 30.798 29.460 0.013 0.000 1.388 16 W HN 0.218 nan 8.180 nan 0.000 0.485 17 I N 2.172 122.911 120.570 0.281 0.000 2.530 17 I HA 0.363 4.537 4.170 0.007 0.000 0.297 17 I C 0.298 176.506 176.117 0.152 0.000 1.011 17 I CA -1.018 60.394 61.300 0.187 0.000 1.107 17 I CB 1.450 39.526 38.000 0.127 0.000 1.285 17 I HN 0.276 nan 8.210 nan 0.000 0.436 18 T N 3.992 118.608 114.554 0.103 0.000 2.851 18 T HA 0.234 4.588 4.350 0.007 0.000 0.298 18 T C 1.121 175.812 174.700 -0.015 0.000 0.977 18 T CA -0.140 61.969 62.100 0.014 0.000 1.126 18 T CB 1.160 69.992 68.868 -0.060 0.000 0.916 18 T HN 0.632 nan 8.240 nan 0.000 0.529 19 S N 1.615 117.278 115.700 -0.061 0.000 2.527 19 S HA 0.253 4.727 4.470 0.007 0.000 0.225 19 S C -0.420 173.954 174.600 -0.377 0.000 1.046 19 S CA 0.303 58.426 58.200 -0.128 0.000 0.929 19 S CB 0.105 63.347 63.200 0.069 0.000 0.851 19 S HN 0.686 nan 8.310 nan 0.000 0.565 20 Y N -0.269 119.844 120.300 -0.312 0.000 2.553 20 Y HA 0.671 5.225 4.550 0.007 0.000 0.347 20 Y C -0.674 175.030 175.900 -0.326 0.000 1.019 20 Y CA -1.012 56.883 58.100 -0.342 0.000 1.032 20 Y CB 1.264 39.409 38.460 -0.526 0.000 1.284 20 Y HN -0.002 nan 8.280 nan 0.000 0.466 21 I N 1.113 121.747 120.570 0.107 0.000 2.619 21 I HA 0.679 4.854 4.170 0.007 0.000 0.292 21 I C -0.276 176.015 176.117 0.291 0.000 1.100 21 I CA -0.767 60.636 61.300 0.171 0.000 1.043 21 I CB 2.559 40.577 38.000 0.029 0.000 1.239 21 I HN 0.769 nan 8.210 nan 0.000 0.420 22 G N 2.271 111.249 108.800 0.297 0.000 2.482 22 G HA2 0.669 4.633 3.960 0.007 0.000 0.317 22 G HA3 0.669 4.633 3.960 0.007 0.000 0.317 22 G C -1.508 173.420 174.900 0.047 0.000 1.241 22 G CA -0.464 44.729 45.100 0.155 0.000 0.967 22 G HN 0.468 nan 8.290 nan 0.000 0.482 23 S N -0.699 115.008 115.700 0.012 0.000 2.536 23 S HA 0.453 4.927 4.470 0.007 0.000 0.271 23 S C 1.240 175.822 174.600 -0.031 0.000 1.134 23 S CA 0.218 58.401 58.200 -0.029 0.000 0.897 23 S CB 1.575 64.758 63.200 -0.028 0.000 1.094 23 S HN 1.251 nan 8.310 nan 0.000 0.473 24 S N 2.005 117.675 115.700 -0.049 0.000 2.447 24 S HA 0.004 4.479 4.470 0.007 0.000 0.233 24 S C 0.348 174.932 174.600 -0.027 0.000 1.006 24 S CA 0.839 59.015 58.200 -0.039 0.000 0.957 24 S CB -0.225 62.947 63.200 -0.046 0.000 0.773 24 S HN 0.706 nan 8.310 nan 0.000 0.507 25 D N 0.569 120.953 120.400 -0.028 0.000 2.454 25 D HA 0.264 4.909 4.640 0.007 0.000 0.247 25 D C 0.523 176.825 176.300 0.003 0.000 1.129 25 D CA -0.625 53.368 54.000 -0.012 0.000 0.877 25 D CB 1.238 42.030 40.800 -0.014 0.000 1.082 25 D HN 0.066 nan 8.370 nan 0.000 0.537 26 L N 3.967 125.197 121.223 0.011 0.000 2.265 26 L HA -0.057 4.287 4.340 0.007 0.000 0.215 26 L C 1.793 178.682 176.870 0.033 0.000 1.117 26 L CA 1.710 56.563 54.840 0.023 0.000 0.782 26 L CB -0.296 41.777 42.059 0.023 0.000 0.914 26 L HN 0.491 nan 8.230 nan 0.000 0.441 27 E N -0.978 119.241 120.200 0.031 0.000 2.153 27 E HA -0.193 4.161 4.350 0.007 0.000 0.194 27 E C 1.770 178.404 176.600 0.057 0.000 0.988 27 E CA 0.655 57.079 56.400 0.039 0.000 0.811 27 E CB 0.062 29.782 29.700 0.033 0.000 0.746 27 E HN 0.379 nan 8.360 nan 0.000 0.466 28 K N 0.586 121.027 120.400 0.069 0.000 2.365 28 K HA -0.070 4.254 4.320 0.007 0.000 0.199 28 K C 1.935 178.629 176.600 0.157 0.000 1.045 28 K CA 0.732 57.096 56.287 0.129 0.000 0.962 28 K CB 0.078 32.658 32.500 0.134 0.000 0.759 28 K HN 0.387 nan 8.250 nan 0.000 0.469 29 I N -3.114 117.515 120.570 0.099 0.000 3.974 29 I HA 0.278 4.453 4.170 0.007 0.000 0.334 29 I C 0.732 176.880 176.117 0.052 0.000 1.437 29 I CA -0.623 60.726 61.300 0.083 0.000 1.113 29 I CB 0.236 38.273 38.000 0.062 0.000 1.063 29 I HN -0.244 nan 8.210 nan 0.000 0.400 30 G N 1.431 110.265 108.800 0.057 0.000 2.667 30 G HA2 0.108 4.072 3.960 0.007 0.000 0.250 30 G HA3 0.108 4.072 3.960 0.007 0.000 0.250 30 G C -0.516 174.420 174.900 0.060 0.000 1.212 30 G CA -0.256 44.875 45.100 0.053 0.000 0.874 30 G HN 0.424 nan 8.290 nan 0.000 0.561 31 E N 0.309 120.549 120.200 0.066 0.000 2.376 31 E HA 0.090 4.444 4.350 0.007 0.000 0.266 31 E C 0.554 177.204 176.600 0.084 0.000 1.009 31 E CA 0.232 56.685 56.400 0.087 0.000 0.902 31 E CB 0.130 29.879 29.700 0.082 0.000 0.972 31 E HN 0.480 nan 8.360 nan 0.000 0.439 32 N N 0.895 119.659 118.700 0.107 0.000 2.901 32 N HA -0.197 4.548 4.740 0.007 0.000 0.248 32 N C -1.157 174.402 175.510 0.081 0.000 1.044 32 N CA 1.010 54.121 53.050 0.102 0.000 0.847 32 N CB -1.625 36.910 38.487 0.080 0.000 1.127 32 N HN 0.426 nan 8.380 nan 0.000 0.562 33 A N 0.472 123.335 122.820 0.071 0.000 2.294 33 A HA 0.675 5.000 4.320 0.007 0.000 0.330 33 A C -0.890 176.706 177.584 0.021 0.000 1.133 33 A CA -1.066 51.001 52.037 0.051 0.000 0.836 33 A CB 0.941 19.980 19.000 0.065 0.000 1.190 33 A HN -0.080 nan 8.150 nan 0.000 0.492 34 P HA -0.100 nan 4.420 nan 0.000 0.220 34 P C 0.490 177.577 177.300 -0.356 0.000 1.148 34 P CA 1.344 64.304 63.100 -0.234 0.000 0.803 34 P CB 0.027 31.446 31.700 -0.467 0.000 0.782 35 F N -0.354 119.603 119.950 0.012 0.000 2.693 35 F HA 0.216 4.746 4.527 0.005 0.000 0.303 35 F C 1.597 177.318 175.800 -0.132 0.000 1.097 35 F CA -0.194 57.784 58.000 -0.036 0.000 1.330 35 F CB -0.361 38.617 39.000 -0.037 0.000 1.067 35 F HN -0.086 nan 8.300 nan 0.000 0.565 36 Q N 2.137 121.907 119.800 -0.050 0.000 2.641 36 Q HA 0.207 4.551 4.340 0.007 0.000 0.225 36 Q C -1.002 174.706 176.000 -0.487 0.000 1.309 36 Q CA -0.102 55.557 55.803 -0.239 0.000 0.935 36 Q CB 0.136 28.787 28.738 -0.144 0.000 1.557 36 Q HN 0.029 nan 8.270 nan 0.000 0.563 37 V N 4.832 124.451 119.914 -0.490 0.000 2.383 37 V HA 0.263 4.387 4.120 0.007 0.000 0.275 37 V C -0.534 175.248 176.094 -0.520 0.000 1.036 37 V CA -0.415 61.589 62.300 -0.494 0.000 0.889 37 V CB 0.687 32.132 31.823 -0.630 0.000 0.985 37 V HN 0.522 nan 8.190 nan 0.000 0.459 38 F N 5.292 125.301 119.950 0.099 0.000 2.309 38 F HA 0.485 5.017 4.527 0.008 0.000 0.366 38 F C 0.402 176.325 175.800 0.205 0.000 1.104 38 F CA -0.645 57.437 58.000 0.136 0.000 1.179 38 F CB 0.950 40.059 39.000 0.181 0.000 1.437 38 F HN 0.397 nan 8.300 nan 0.000 0.528 39 M N 3.173 122.895 119.600 0.203 0.000 2.245 39 M HA 0.239 4.724 4.480 0.007 0.000 0.330 39 M C 0.911 177.372 176.300 0.267 0.000 1.098 39 M CA 0.729 56.152 55.300 0.204 0.000 1.172 39 M CB 0.565 33.219 32.600 0.089 0.000 1.467 39 M HN 0.452 nan 8.290 nan 0.000 0.454 40 R N 0.546 121.197 120.500 0.253 0.000 2.428 40 R HA 0.346 4.690 4.340 0.007 0.000 0.193 40 R C -0.472 175.924 176.300 0.162 0.000 0.852 40 R CA 0.812 57.037 56.100 0.209 0.000 1.055 40 R CB 0.026 30.458 30.300 0.219 0.000 1.343 40 R HN 0.834 nan 8.270 nan 0.000 0.655 41 S N -0.191 115.605 115.700 0.160 0.000 2.552 41 S HA 0.655 5.129 4.470 0.007 0.000 0.272 41 S C -0.785 173.898 174.600 0.137 0.000 1.150 41 S CA -0.852 57.441 58.200 0.154 0.000 0.849 41 S CB 1.959 65.210 63.200 0.084 0.000 1.113 41 S HN 0.053 nan 8.310 nan 0.000 0.458 42 I N 1.072 121.743 120.570 0.167 0.000 2.607 42 I HA 0.516 4.691 4.170 0.007 0.000 0.290 42 I C -0.806 175.257 176.117 -0.090 0.000 1.129 42 I CA -0.335 60.935 61.300 -0.050 0.000 1.042 42 I CB 2.269 40.134 38.000 -0.225 0.000 1.242 42 I HN 0.833 nan 8.210 nan 0.000 0.421 43 E N 5.706 125.787 120.200 -0.199 0.000 2.224 43 E HA 0.482 4.836 4.350 0.007 0.000 0.265 43 E C -1.784 174.633 176.600 -0.304 0.000 0.878 43 E CA -0.631 55.724 56.400 -0.076 0.000 0.759 43 E CB 1.615 31.419 29.700 0.174 0.000 1.164 43 E HN 0.355 nan 8.360 nan 0.000 0.414 44 F N 3.023 122.986 119.950 0.021 0.000 2.334 44 F HA 0.195 4.725 4.527 0.006 0.000 0.367 44 F C 0.378 176.190 175.800 0.020 0.000 1.115 44 F CA -0.756 57.224 58.000 -0.034 0.000 1.116 44 F CB 0.999 40.010 39.000 0.018 0.000 1.230 44 F HN 0.307 nan 8.300 nan 0.000 0.484 45 D N 3.658 124.113 120.400 0.092 0.000 2.499 45 D HA 0.084 4.728 4.640 0.007 0.000 0.225 45 D C 0.632 177.010 176.300 0.131 0.000 1.124 45 D CA -0.058 54.020 54.000 0.131 0.000 0.938 45 D CB 0.358 41.252 40.800 0.157 0.000 1.014 45 D HN 0.455 nan 8.370 nan 0.000 0.517 46 D N 2.170 122.660 120.400 0.151 0.000 2.219 46 D HA -0.166 4.479 4.640 0.007 0.000 0.205 46 D C 1.679 178.032 176.300 0.087 0.000 0.970 46 D CA 0.655 54.726 54.000 0.119 0.000 0.851 46 D CB 0.312 41.175 40.800 0.105 0.000 0.943 46 D HN 0.475 nan 8.370 nan 0.000 0.488 47 K N 0.799 121.253 120.400 0.091 0.000 2.063 47 K HA -0.149 4.175 4.320 0.007 0.000 0.208 47 K C 1.346 177.990 176.600 0.073 0.000 1.048 47 K CA 1.152 57.485 56.287 0.076 0.000 0.928 47 K CB 0.276 32.824 32.500 0.080 0.000 0.713 47 K HN -0.121 nan 8.250 nan 0.000 0.442 48 E N 0.103 120.357 120.200 0.090 0.000 2.481 48 E HA 0.069 4.424 4.350 0.007 0.000 0.198 48 E C -0.277 176.365 176.600 0.070 0.000 1.027 48 E CA 0.119 56.572 56.400 0.088 0.000 0.900 48 E CB 0.787 30.565 29.700 0.131 0.000 0.993 48 E HN 0.223 nan 8.360 nan 0.000 0.482 49 S N 0.802 116.541 115.700 0.065 0.000 3.706 49 S HA -0.183 4.292 4.470 0.007 0.000 0.363 49 S C -0.017 174.625 174.600 0.071 0.000 0.999 49 S CA 1.064 59.297 58.200 0.055 0.000 1.143 49 S CB -0.987 62.224 63.200 0.018 0.000 0.902 49 S HN 0.241 nan 8.310 nan 0.000 0.476 50 K N -0.563 119.866 120.400 0.047 0.000 2.480 50 K HA 0.802 5.126 4.320 0.007 0.000 0.258 50 K C -0.901 175.524 176.600 -0.292 0.000 0.990 50 K CA -0.816 55.423 56.287 -0.081 0.000 0.857 50 K CB 2.490 34.889 32.500 -0.168 0.000 1.384 50 K HN 0.053 nan 8.250 nan 0.000 0.446 51 V N 2.095 121.726 119.914 -0.471 0.000 2.709 51 V HA 0.537 4.661 4.120 0.007 0.000 0.308 51 V C -2.009 173.686 176.094 -0.666 0.000 1.062 51 V CA -0.512 61.390 62.300 -0.664 0.000 0.901 51 V CB 1.306 32.699 31.823 -0.717 0.000 1.003 51 V HN 0.657 nan 8.190 nan 0.000 0.425 52 Y N 6.177 126.378 120.300 -0.165 0.000 2.341 52 Y HA 0.750 5.304 4.550 0.007 0.000 0.338 52 Y C -0.336 175.490 175.900 -0.124 0.000 0.965 52 Y CA -0.914 57.128 58.100 -0.098 0.000 1.108 52 Y CB 1.878 40.298 38.460 -0.066 0.000 1.180 52 Y HN 0.448 nan 8.280 nan 0.000 0.458 53 L N 3.780 125.051 121.223 0.079 0.000 2.365 53 L HA 0.453 4.797 4.340 0.007 0.000 0.273 53 L C -0.538 176.374 176.870 0.069 0.000 1.000 53 L CA -0.502 54.378 54.840 0.066 0.000 0.819 53 L CB 1.825 43.944 42.059 0.101 0.000 1.284 53 L HN 0.668 nan 8.230 nan 0.000 0.418 54 N N 3.262 122.009 118.700 0.078 0.000 2.399 54 N HA 0.691 5.435 4.740 0.007 0.000 0.284 54 N C -1.593 173.963 175.510 0.077 0.000 1.025 54 N CA -0.292 52.730 53.050 -0.047 0.000 0.885 54 N CB 1.826 40.285 38.487 -0.046 0.000 1.339 54 N HN 0.489 nan 8.380 nan 0.000 0.487 55 F N 1.025 120.904 119.950 -0.119 0.000 2.817 55 F HA 0.630 5.160 4.527 0.006 0.000 0.317 55 F C -2.134 173.598 175.800 -0.113 0.000 1.168 55 F CA -1.128 56.840 58.000 -0.052 0.000 0.911 55 F CB 0.860 39.830 39.000 -0.050 0.000 1.337 55 F HN 0.089 nan 8.300 nan 0.000 0.464 56 F N 0.704 120.960 119.950 0.511 0.000 2.538 56 F HA 0.784 5.316 4.527 0.008 0.000 0.325 56 F C 0.320 176.513 175.800 0.655 0.000 1.066 56 F CA -0.727 57.554 58.000 0.468 0.000 0.946 56 F CB 2.154 41.344 39.000 0.317 0.000 1.199 56 F HN 0.743 nan 8.300 nan 0.000 0.473 57 S N 0.895 117.068 115.700 0.789 0.000 2.651 57 S HA 0.700 5.174 4.470 0.007 0.000 0.279 57 S C -1.538 173.373 174.600 0.517 0.000 1.148 57 S CA -0.817 57.748 58.200 0.608 0.000 0.837 57 S CB 1.568 65.063 63.200 0.493 0.000 1.138 57 S HN 0.573 nan 8.310 nan 0.000 0.478 58 K N 1.151 121.788 120.400 0.394 0.000 2.375 58 K HA 0.595 4.919 4.320 0.007 0.000 0.249 58 K C -1.365 175.353 176.600 0.197 0.000 0.942 58 K CA -0.808 55.645 56.287 0.278 0.000 0.806 58 K CB 1.997 34.647 32.500 0.249 0.000 1.227 58 K HN 0.540 nan 8.250 nan 0.000 0.430 59 E N 1.683 121.972 120.200 0.149 0.000 2.292 59 E HA 0.190 4.545 4.350 0.007 0.000 0.272 59 E C -0.947 175.700 176.600 0.079 0.000 0.881 59 E CA -0.808 55.657 56.400 0.107 0.000 0.754 59 E CB 1.555 31.316 29.700 0.103 0.000 1.201 59 E HN 0.551 nan 8.360 nan 0.000 0.425 60 N N 1.523 120.261 118.700 0.063 0.000 2.708 60 N HA -0.263 4.481 4.740 0.007 0.000 0.251 60 N C 0.773 176.309 175.510 0.043 0.000 1.017 60 N CA 1.438 54.516 53.050 0.046 0.000 0.742 60 N CB -1.039 37.470 38.487 0.037 0.000 0.943 60 N HN 1.059 nan 8.380 nan 0.000 0.539 61 G N -1.327 107.504 108.800 0.053 0.000 2.189 61 G HA2 -0.336 3.628 3.960 0.007 0.000 0.267 61 G HA3 -0.336 3.628 3.960 0.007 0.000 0.267 61 G C 0.209 175.127 174.900 0.030 0.000 0.975 61 G CA 0.711 45.835 45.100 0.040 0.000 0.644 61 G HN 0.554 nan 8.290 nan 0.000 0.537 62 I N 0.245 120.842 120.570 0.044 0.000 2.525 62 I HA 0.354 4.528 4.170 0.007 0.000 0.301 62 I C 0.535 176.697 176.117 0.075 0.000 0.992 62 I CA -1.039 60.282 61.300 0.035 0.000 1.162 62 I CB 1.873 39.891 38.000 0.031 0.000 1.332 62 I HN 0.032 nan 8.210 nan 0.000 0.458 63 c N 4.637 123.273 118.600 0.061 0.000 2.145 63 c HA 0.201 4.776 4.570 0.007 0.000 0.374 63 c C 0.483 174.761 174.090 0.314 0.000 1.035 63 c CA -0.698 55.723 56.329 0.153 0.000 1.431 63 c CB -1.926 40.560 42.510 -0.041 0.000 1.789 63 c HN 0.662 nan 8.230 nan 0.000 0.483 64 E N 1.589 121.956 120.200 0.278 0.000 2.384 64 E HA 0.143 4.497 4.350 0.007 0.000 0.266 64 E C 0.021 176.644 176.600 0.037 0.000 1.012 64 E CA 0.224 56.688 56.400 0.105 0.000 0.901 64 E CB 1.054 30.779 29.700 0.042 0.000 0.967 64 E HN 0.666 nan 8.360 nan 0.000 0.435 65 E N 2.603 122.584 120.200 -0.366 0.000 2.204 65 E HA 0.339 4.694 4.350 0.007 0.000 0.276 65 E C -1.359 174.719 176.600 -0.869 0.000 0.974 65 E CA -0.549 55.390 56.400 -0.768 0.000 0.815 65 E CB 0.716 29.925 29.700 -0.818 0.000 1.119 65 E HN 0.276 nan 8.360 nan 0.000 0.393 66 F N 1.193 120.693 119.950 -0.751 0.000 2.551 66 F HA 0.399 4.930 4.527 0.007 0.000 0.316 66 F C -0.174 175.204 175.800 -0.703 0.000 1.089 66 F CA -0.688 56.860 58.000 -0.753 0.000 0.915 66 F CB 2.511 40.803 39.000 -1.180 0.000 1.186 66 F HN 0.221 nan 8.300 nan 0.000 0.456 67 S N 3.625 119.180 115.700 -0.241 0.000 2.774 67 S HA 0.654 5.129 4.470 0.007 0.000 0.297 67 S C -0.818 173.755 174.600 -0.045 0.000 1.143 67 S CA -0.591 57.513 58.200 -0.160 0.000 1.090 67 S CB 0.528 63.645 63.200 -0.137 0.000 1.019 67 S HN 0.382 nan 8.310 nan 0.000 0.482 68 L N 3.248 124.473 121.223 0.003 0.000 2.322 68 L HA 0.706 5.050 4.340 0.007 0.000 0.269 68 L C -0.699 176.263 176.870 0.152 0.000 1.012 68 L CA -1.055 53.841 54.840 0.094 0.000 0.815 68 L CB 1.351 43.487 42.059 0.128 0.000 1.295 68 L HN 0.471 nan 8.230 nan 0.000 0.438 69 I N 0.611 121.283 120.570 0.170 0.000 2.447 69 I HA 0.532 4.706 4.170 0.007 0.000 0.287 69 I C 0.142 176.345 176.117 0.145 0.000 1.023 69 I CA -0.263 61.162 61.300 0.210 0.000 1.083 69 I CB 1.983 40.129 38.000 0.244 0.000 1.245 69 I HN 0.633 nan 8.210 nan 0.000 0.434 70 G N 2.821 111.675 108.800 0.090 0.000 2.489 70 G HA2 0.720 4.684 3.960 0.007 0.000 0.327 70 G HA3 0.720 4.684 3.960 0.007 0.000 0.327 70 G C -0.707 174.259 174.900 0.109 0.000 1.189 70 G CA -0.509 44.664 45.100 0.122 0.000 0.962 70 G HN 0.507 nan 8.290 nan 0.000 0.486 71 T N -1.671 112.962 114.554 0.132 0.000 2.829 71 T HA 0.552 4.906 4.350 0.007 0.000 0.280 71 T C -0.219 174.522 174.700 0.068 0.000 0.999 71 T CA -0.833 61.327 62.100 0.099 0.000 0.983 71 T CB 2.024 70.923 68.868 0.052 0.000 0.968 71 T HN 0.477 nan 8.240 nan 0.000 0.446 72 K N 2.481 122.875 120.400 -0.010 0.000 2.350 72 K HA 0.219 4.543 4.320 0.007 0.000 0.279 72 K C 0.132 176.577 176.600 -0.258 0.000 1.027 72 K CA -0.337 55.725 56.287 -0.374 0.000 0.969 72 K CB 0.446 32.731 32.500 -0.358 0.000 0.954 72 K HN 0.613 nan 8.250 nan 0.000 0.474 73 Q N 1.934 121.540 119.800 -0.323 0.000 2.486 73 Q HA 0.193 4.538 4.340 0.007 0.000 0.274 73 Q C -0.764 175.122 176.000 -0.191 0.000 1.076 73 Q CA -0.999 54.688 55.803 -0.193 0.000 0.872 73 Q CB 0.824 29.471 28.738 -0.152 0.000 1.383 73 Q HN 0.546 nan 8.270 nan 0.000 0.478 74 E N 0.263 120.387 120.200 -0.126 0.000 2.481 74 E HA 0.277 4.632 4.350 0.007 0.000 0.263 74 E C 0.524 177.052 176.600 -0.120 0.000 0.992 74 E CA 1.920 58.256 56.400 -0.106 0.000 0.938 74 E CB 0.023 29.680 29.700 -0.072 0.000 0.933 74 E HN 0.733 nan 8.360 nan 0.000 0.453 75 G N 3.548 112.283 108.800 -0.108 0.000 2.496 75 G HA2 -0.297 3.667 3.960 0.007 0.000 0.243 75 G HA3 -0.297 3.667 3.960 0.007 0.000 0.243 75 G C 0.146 174.955 174.900 -0.152 0.000 1.176 75 G CA 0.088 45.122 45.100 -0.110 0.000 0.940 75 G HN 0.630 nan 8.290 nan 0.000 0.573 76 N N 1.228 119.824 118.700 -0.172 0.000 2.588 76 N HA 0.336 5.081 4.740 0.007 0.000 0.298 76 N C 0.274 175.597 175.510 -0.313 0.000 1.718 76 N CA 0.725 53.633 53.050 -0.238 0.000 0.888 76 N CB 0.465 38.878 38.487 -0.124 0.000 1.389 76 N HN 0.991 nan 8.380 nan 0.000 0.491 77 T N -1.929 112.409 114.554 -0.360 0.000 2.927 77 T HA 0.514 4.868 4.350 0.007 0.000 0.281 77 T C -0.612 173.719 174.700 -0.615 0.000 0.998 77 T CA -0.213 61.684 62.100 -0.338 0.000 1.019 77 T CB 1.519 70.273 68.868 -0.189 0.000 1.061 77 T HN 0.014 nan 8.240 nan 0.000 0.518 78 Y N -0.418 119.580 120.300 -0.504 0.000 2.477 78 Y HA 0.512 5.066 4.550 0.006 0.000 0.347 78 Y C -0.345 175.333 175.900 -0.371 0.000 0.981 78 Y CA -1.109 56.664 58.100 -0.545 0.000 1.033 78 Y CB 2.198 40.070 38.460 -0.980 0.000 1.245 78 Y HN 0.869 nan 8.280 nan 0.000 0.455 79 D N 1.617 122.016 120.400 -0.002 0.000 2.217 79 D HA 0.610 5.254 4.640 0.007 0.000 0.243 79 D C -1.704 174.684 176.300 0.147 0.000 1.054 79 D CA -0.437 53.603 54.000 0.068 0.000 0.838 79 D CB 1.648 42.474 40.800 0.043 0.000 1.162 79 D HN 0.380 nan 8.370 nan 0.000 0.472 80 V N 3.578 123.619 119.914 0.211 0.000 2.891 80 V HA 0.411 4.535 4.120 0.007 0.000 0.304 80 V C -1.428 174.806 176.094 0.232 0.000 1.171 80 V CA -0.804 61.638 62.300 0.236 0.000 0.943 80 V CB 2.013 34.030 31.823 0.324 0.000 1.037 80 V HN 0.715 nan 8.190 nan 0.000 0.427 81 N N 4.631 123.453 118.700 0.203 0.000 2.455 81 N HA 0.680 5.424 4.740 0.007 0.000 0.280 81 N C -1.799 173.873 175.510 0.271 0.000 1.055 81 N CA -0.306 52.861 53.050 0.195 0.000 0.961 81 N CB 1.162 39.734 38.487 0.140 0.000 1.121 81 N HN 0.680 nan 8.380 nan 0.000 0.476 82 Y N 1.688 122.039 120.300 0.086 0.000 2.273 82 Y HA 0.321 4.875 4.550 0.007 0.000 0.316 82 Y C -0.773 175.125 175.900 -0.004 0.000 1.294 82 Y CA -0.798 57.305 58.100 0.005 0.000 1.198 82 Y CB 0.309 38.761 38.460 -0.013 0.000 1.299 82 Y HN 0.731 nan 8.280 nan 0.000 0.413 83 A N 3.278 125.701 122.820 -0.662 0.000 2.704 83 A HA 0.192 4.516 4.320 0.007 0.000 0.299 83 A C 1.536 179.068 177.584 -0.087 0.000 1.507 83 A CA 2.254 54.004 52.037 -0.479 0.000 0.776 83 A CB -2.041 16.478 19.000 -0.801 0.000 1.027 83 A HN 2.786 nan 8.150 nan 0.000 0.475 84 G N -1.169 107.617 108.800 -0.024 0.000 2.337 84 G HA2 0.164 4.128 3.960 0.007 0.000 0.197 84 G HA3 0.164 4.128 3.960 0.007 0.000 0.197 84 G C -0.770 174.186 174.900 0.094 0.000 1.238 84 G CA -0.178 44.951 45.100 0.049 0.000 1.119 84 G HN 1.139 nan 8.290 nan 0.000 0.514 85 N N 1.161 119.922 118.700 0.101 0.000 2.405 85 N HA 0.623 5.368 4.740 0.007 0.000 0.299 85 N C -0.830 174.765 175.510 0.141 0.000 1.075 85 N CA -0.407 52.712 53.050 0.115 0.000 0.884 85 N CB 1.468 40.004 38.487 0.081 0.000 1.194 85 N HN 0.611 nan 8.380 nan 0.000 0.491 86 N N 0.320 119.126 118.700 0.177 0.000 2.229 86 N HA 0.392 5.136 4.740 0.007 0.000 0.298 86 N C -1.235 174.394 175.510 0.199 0.000 1.114 86 N CA -0.647 52.524 53.050 0.201 0.000 0.776 86 N CB 2.330 40.995 38.487 0.296 0.000 1.501 86 N HN 0.210 nan 8.380 nan 0.000 0.474 87 K N 1.666 122.170 120.400 0.173 0.000 2.545 87 K HA 0.441 4.765 4.320 0.007 0.000 0.252 87 K C -1.479 175.242 176.600 0.201 0.000 0.948 87 K CA -0.633 55.728 56.287 0.124 0.000 0.827 87 K CB 1.242 33.773 32.500 0.053 0.000 1.128 87 K HN 0.553 nan 8.250 nan 0.000 0.429 88 F N 0.310 120.319 119.950 0.099 0.000 2.620 88 F HA 0.792 5.323 4.527 0.007 0.000 0.320 88 F C -0.819 175.068 175.800 0.144 0.000 1.069 88 F CA -1.293 56.764 58.000 0.095 0.000 0.953 88 F CB 1.039 40.087 39.000 0.079 0.000 1.322 88 F HN 0.145 nan 8.300 nan 0.000 0.479 89 V N -0.577 119.557 119.914 0.367 0.000 3.007 89 V HA 0.709 4.833 4.120 0.007 0.000 0.311 89 V C -1.247 175.044 176.094 0.329 0.000 1.120 89 V CA -1.113 61.334 62.300 0.245 0.000 0.980 89 V CB 1.249 33.136 31.823 0.107 0.000 1.033 89 V HN 0.866 nan 8.190 nan 0.000 0.429 90 V N 3.632 123.704 119.914 0.263 0.000 2.322 90 V HA 0.189 4.314 4.120 0.007 0.000 0.258 90 V C 1.507 177.670 176.094 0.114 0.000 1.074 90 V CA 0.604 63.011 62.300 0.177 0.000 0.909 90 V CB -0.143 31.728 31.823 0.080 0.000 1.090 90 V HN 1.078 nan 8.190 nan 0.000 0.486 91 S N 3.292 119.072 115.700 0.133 0.000 2.399 91 S HA -0.088 4.387 4.470 0.007 0.000 0.231 91 S C 0.240 174.955 174.600 0.193 0.000 1.022 91 S CA 1.425 59.704 58.200 0.131 0.000 0.983 91 S CB -0.104 63.168 63.200 0.120 0.000 0.803 91 S HN 0.750 nan 8.310 nan 0.000 0.480 92 Y N -0.440 119.879 120.300 0.033 0.000 2.519 92 Y HA 0.570 5.124 4.550 0.007 0.000 0.336 92 Y C -1.476 174.438 175.900 0.023 0.000 1.089 92 Y CA -1.146 56.975 58.100 0.036 0.000 1.025 92 Y CB 1.046 39.533 38.460 0.045 0.000 1.318 92 Y HN -0.044 nan 8.280 nan 0.000 0.452 93 A N 3.595 126.016 122.820 -0.665 0.000 2.459 93 A HA 0.795 5.120 4.320 0.007 0.000 0.296 93 A C -1.210 176.113 177.584 -0.435 0.000 1.039 93 A CA 0.105 51.879 52.037 -0.439 0.000 0.698 93 A CB 1.168 20.058 19.000 -0.182 0.000 1.261 93 A HN 1.327 nan 8.150 nan 0.000 0.405 94 S N 0.914 116.488 115.700 -0.210 0.000 2.819 94 S HA 0.530 5.004 4.470 0.007 0.000 0.299 94 S C 0.298 174.983 174.600 0.142 0.000 1.192 94 S CA -0.178 58.053 58.200 0.053 0.000 0.847 94 S CB 0.728 63.970 63.200 0.070 0.000 1.224 94 S HN 0.567 nan 8.310 nan 0.000 0.537 95 E N 0.449 120.753 120.200 0.174 0.000 2.274 95 E HA -0.031 4.323 4.350 0.007 0.000 0.194 95 E C 1.325 178.021 176.600 0.161 0.000 0.996 95 E CA 1.525 58.002 56.400 0.128 0.000 0.840 95 E CB -0.164 29.603 29.700 0.112 0.000 0.772 95 E HN 0.813 nan 8.360 nan 0.000 0.491 96 T N -2.820 111.864 114.554 0.217 0.000 3.001 96 T HA 0.515 4.869 4.350 0.007 0.000 0.251 96 T C 0.329 175.243 174.700 0.358 0.000 1.040 96 T CA 0.045 62.280 62.100 0.226 0.000 0.985 96 T CB 0.840 69.813 68.868 0.174 0.000 1.011 96 T HN 0.093 nan 8.240 nan 0.000 0.509 97 A N 0.392 123.449 122.820 0.394 0.000 2.612 97 A HA 0.760 5.085 4.320 0.007 0.000 0.293 97 A C -2.276 175.331 177.584 0.038 0.000 1.075 97 A CA -0.793 51.438 52.037 0.322 0.000 0.680 97 A CB 1.401 20.581 19.000 0.301 0.000 1.279 97 A HN 0.234 nan 8.150 nan 0.000 0.411 98 L N 1.041 122.162 121.223 -0.171 0.000 2.409 98 L HA 0.696 5.040 4.340 0.007 0.000 0.272 98 L C -1.166 175.660 176.870 -0.073 0.000 0.980 98 L CA -0.088 54.556 54.840 -0.327 0.000 0.826 98 L CB 1.640 43.174 42.059 -0.875 0.000 1.268 98 L HN 0.623 nan 8.230 nan 0.000 0.407 99 I N 5.331 125.942 120.570 0.069 0.000 2.418 99 I HA 0.464 4.639 4.170 0.007 0.000 0.287 99 I C -0.633 175.548 176.117 0.107 0.000 1.008 99 I CA -0.347 61.039 61.300 0.145 0.000 1.104 99 I CB 1.596 39.748 38.000 0.254 0.000 1.264 99 I HN 0.410 nan 8.210 nan 0.000 0.438 100 I N 4.733 125.346 120.570 0.073 0.000 2.441 100 I HA 0.354 4.528 4.170 0.007 0.000 0.295 100 I C -0.151 176.015 176.117 0.082 0.000 0.994 100 I CA -0.288 61.052 61.300 0.067 0.000 1.144 100 I CB 2.012 39.972 38.000 -0.067 0.000 1.314 100 I HN 0.454 nan 8.210 nan 0.000 0.445 101 S N 5.754 121.524 115.700 0.117 0.000 2.498 101 S HA 0.391 4.865 4.470 0.007 0.000 0.317 101 S C -0.665 174.005 174.600 0.118 0.000 1.090 101 S CA -0.742 57.508 58.200 0.083 0.000 1.089 101 S CB 1.022 64.264 63.200 0.070 0.000 0.997 101 S HN 0.647 nan 8.310 nan 0.000 0.470 102 N N 3.178 121.908 118.700 0.050 0.000 2.225 102 N HA 0.513 5.257 4.740 0.007 0.000 0.298 102 N C -1.579 173.924 175.510 -0.012 0.000 1.076 102 N CA -0.471 52.618 53.050 0.065 0.000 0.792 102 N CB 1.191 39.676 38.487 -0.004 0.000 1.498 102 N HN 0.466 nan 8.380 nan 0.000 0.474 103 I N 2.569 123.152 120.570 0.022 0.000 2.362 103 I HA 0.238 4.412 4.170 0.007 0.000 0.289 103 I C -0.175 175.930 176.117 -0.019 0.000 0.994 103 I CA -0.773 60.515 61.300 -0.021 0.000 1.158 103 I CB 1.568 39.569 38.000 0.001 0.000 1.315 103 I HN 0.458 nan 8.210 nan 0.000 0.451 104 N N 6.200 124.849 118.700 -0.085 0.000 2.361 104 N HA 0.494 5.238 4.740 0.007 0.000 0.302 104 N C -1.682 173.818 175.510 -0.017 0.000 1.074 104 N CA -0.332 52.688 53.050 -0.050 0.000 0.850 104 N CB 2.442 40.813 38.487 -0.192 0.000 1.228 104 N HN 0.265 nan 8.380 nan 0.000 0.491 105 V N 3.499 123.430 119.914 0.029 0.000 2.409 105 V HA 0.155 4.279 4.120 0.007 0.000 0.290 105 V C -0.202 175.917 176.094 0.041 0.000 1.017 105 V CA -0.858 61.457 62.300 0.025 0.000 0.841 105 V CB 1.184 33.022 31.823 0.024 0.000 1.003 105 V HN 0.812 nan 8.190 nan 0.000 0.426 106 D N 2.561 122.982 120.400 0.036 0.000 2.447 106 D HA 0.079 4.723 4.640 0.007 0.000 0.265 106 D C 1.186 177.502 176.300 0.025 0.000 1.250 106 D CA -0.459 53.564 54.000 0.039 0.000 1.046 106 D CB 0.815 41.640 40.800 0.041 0.000 1.095 106 D HN 0.496 nan 8.370 nan 0.000 0.555 107 E N -0.652 119.559 120.200 0.019 0.000 2.114 107 E HA -0.295 4.059 4.350 0.007 0.000 0.199 107 E C 1.382 177.991 176.600 0.014 0.000 1.008 107 E CA 1.749 58.157 56.400 0.015 0.000 0.810 107 E CB 0.006 29.712 29.700 0.009 0.000 0.739 107 E HN 0.479 nan 8.360 nan 0.000 0.456 108 E N -1.288 118.920 120.200 0.013 0.000 2.418 108 E HA 0.079 4.434 4.350 0.007 0.000 0.197 108 E C 1.112 177.718 176.600 0.010 0.000 1.026 108 E CA 0.768 57.174 56.400 0.011 0.000 0.862 108 E CB 0.292 29.998 29.700 0.010 0.000 0.799 108 E HN 0.451 nan 8.360 nan 0.000 0.518 109 G N 1.045 109.853 108.800 0.012 0.000 2.141 109 G HA2 -0.268 3.697 3.960 0.007 0.000 0.231 109 G HA3 -0.268 3.697 3.960 0.007 0.000 0.231 109 G C -0.248 174.656 174.900 0.007 0.000 0.984 109 G CA 0.050 45.156 45.100 0.010 0.000 0.660 109 G HN 0.313 nan 8.290 nan 0.000 0.525 110 D N 0.660 121.064 120.400 0.007 0.000 2.351 110 D HA 0.444 5.088 4.640 0.007 0.000 0.251 110 D C 0.375 176.673 176.300 -0.003 0.000 1.137 110 D CA 0.028 54.030 54.000 0.002 0.000 0.879 110 D CB 0.696 41.499 40.800 0.005 0.000 1.181 110 D HN 0.322 nan 8.370 nan 0.000 0.448 111 K N 2.129 122.523 120.400 -0.011 0.000 2.213 111 K HA 0.422 4.746 4.320 0.007 0.000 0.270 111 K C -1.133 175.444 176.600 -0.037 0.000 1.002 111 K CA -0.487 55.787 56.287 -0.021 0.000 0.868 111 K CB 0.908 33.398 32.500 -0.017 0.000 1.093 111 K HN 0.324 nan 8.250 nan 0.000 0.454 112 T N 4.851 119.367 114.554 -0.065 0.000 2.848 112 T HA 0.435 4.789 4.350 0.007 0.000 0.285 112 T C -0.455 174.171 174.700 -0.123 0.000 0.995 112 T CA -0.635 61.407 62.100 -0.096 0.000 0.970 112 T CB 0.691 69.479 68.868 -0.134 0.000 0.976 112 T HN 0.433 nan 8.240 nan 0.000 0.441 113 I N 4.075 124.585 120.570 -0.100 0.000 2.385 113 I HA 0.631 4.805 4.170 0.007 0.000 0.294 113 I C 0.157 176.206 176.117 -0.114 0.000 0.988 113 I CA -0.627 60.616 61.300 -0.094 0.000 1.265 113 I CB 1.026 38.988 38.000 -0.063 0.000 1.388 113 I HN 0.551 nan 8.210 nan 0.000 0.480 114 M N 3.375 122.904 119.600 -0.119 0.000 2.575 114 M HA 0.789 5.273 4.480 0.007 0.000 0.284 114 M C -0.949 175.324 176.300 -0.044 0.000 1.253 114 M CA -0.638 54.598 55.300 -0.106 0.000 0.861 114 M CB 2.411 34.889 32.600 -0.204 0.000 1.733 114 M HN 0.552 nan 8.290 nan 0.000 0.462 115 T N -1.397 113.170 114.554 0.022 0.000 2.906 115 T HA 0.936 5.291 4.350 0.007 0.000 0.295 115 T C -0.385 174.475 174.700 0.267 0.000 1.061 115 T CA -0.617 61.553 62.100 0.117 0.000 1.000 115 T CB 2.106 71.011 68.868 0.063 0.000 1.103 115 T HN 1.103 nan 8.240 nan 0.000 0.486 116 G N 0.814 109.767 108.800 0.256 0.000 2.682 116 G HA2 0.583 4.548 3.960 0.007 0.000 0.300 116 G HA3 0.583 4.548 3.960 0.007 0.000 0.300 116 G C -1.950 172.963 174.900 0.022 0.000 1.391 116 G CA -0.830 44.338 45.100 0.113 0.000 0.990 116 G HN 0.874 nan 8.290 nan 0.000 0.501 117 L N 2.183 123.245 121.223 -0.268 0.000 2.305 117 L HA 0.768 5.112 4.340 0.007 0.000 0.284 117 L C -0.800 176.006 176.870 -0.106 0.000 1.013 117 L CA -0.734 53.963 54.840 -0.238 0.000 0.819 117 L CB 1.069 42.787 42.059 -0.568 0.000 1.227 117 L HN 0.415 nan 8.230 nan 0.000 0.417 118 L N 4.767 125.973 121.223 -0.029 0.000 2.342 118 L HA 0.982 5.326 4.340 0.007 0.000 0.271 118 L C 0.396 177.435 176.870 0.282 0.000 1.008 118 L CA -0.585 54.303 54.840 0.080 0.000 0.818 118 L CB 1.809 43.863 42.059 -0.007 0.000 1.296 118 L HN 0.759 nan 8.230 nan 0.000 0.427 119 G N 0.339 109.382 108.800 0.406 0.000 2.788 119 G HA2 0.393 4.357 3.960 0.007 0.000 0.293 119 G HA3 0.393 4.357 3.960 0.007 0.000 0.293 119 G C -0.408 174.639 174.900 0.244 0.000 1.392 119 G CA -0.405 44.944 45.100 0.414 0.000 0.810 119 G HN 0.363 nan 8.290 nan 0.000 0.508 120 K N -0.148 120.273 120.400 0.035 0.000 2.417 120 K HA 0.366 4.690 4.320 0.007 0.000 0.196 120 K C 0.897 177.473 176.600 -0.040 0.000 1.023 120 K CA 0.656 56.868 56.287 -0.125 0.000 1.122 120 K CB 0.586 32.970 32.500 -0.194 0.000 0.850 120 K HN 0.941 nan 8.250 nan 0.000 0.521 121 G N -0.422 108.392 108.800 0.024 0.000 2.513 121 G HA2 -0.129 3.835 3.960 0.007 0.000 0.182 121 G HA3 -0.129 3.835 3.960 0.007 0.000 0.182 121 G C 0.460 175.382 174.900 0.036 0.000 1.190 121 G CA -0.067 45.047 45.100 0.022 0.000 0.987 121 G HN -0.083 nan 8.290 nan 0.000 0.479 122 T N 0.581 115.149 114.554 0.023 0.000 2.857 122 T HA 0.105 4.459 4.350 0.007 0.000 0.266 122 T C 0.615 175.337 174.700 0.037 0.000 1.048 122 T CA 1.427 63.541 62.100 0.023 0.000 1.139 122 T CB -0.080 68.794 68.868 0.010 0.000 0.874 122 T HN 0.302 nan 8.240 nan 0.000 0.455 123 D N 2.002 122.426 120.400 0.039 0.000 2.713 123 D HA 0.279 4.923 4.640 0.007 0.000 0.229 123 D C -0.238 176.102 176.300 0.067 0.000 1.136 123 D CA -0.125 53.904 54.000 0.048 0.000 1.010 123 D CB -0.466 40.356 40.800 0.037 0.000 1.084 123 D HN 0.417 nan 8.370 nan 0.000 0.495 124 I N 1.409 122.031 120.570 0.086 0.000 2.741 124 I HA -0.123 4.052 4.170 0.007 0.000 0.288 124 I C 1.317 177.483 176.117 0.081 0.000 1.192 124 I CA 0.490 61.851 61.300 0.101 0.000 1.426 124 I CB 0.361 38.445 38.000 0.140 0.000 1.367 124 I HN -0.065 nan 8.210 nan 0.000 0.563 125 E N 5.749 125.997 120.200 0.080 0.000 2.354 125 E HA 0.013 4.368 4.350 0.007 0.000 0.269 125 E C 0.189 176.819 176.600 0.051 0.000 1.036 125 E CA -0.516 55.923 56.400 0.066 0.000 0.876 125 E CB 0.816 30.562 29.700 0.075 0.000 1.009 125 E HN 0.510 nan 8.360 nan 0.000 0.416 126 D N 2.208 122.630 120.400 0.037 0.000 2.149 126 D HA -0.187 4.458 4.640 0.007 0.000 0.198 126 D C 1.552 177.859 176.300 0.012 0.000 0.990 126 D CA 1.448 55.461 54.000 0.020 0.000 0.839 126 D CB 0.078 40.888 40.800 0.016 0.000 0.948 126 D HN 0.482 nan 8.370 nan 0.000 0.460 127 Q N 0.170 119.981 119.800 0.019 0.000 2.167 127 Q HA -0.111 4.233 4.340 0.007 0.000 0.202 127 Q C 1.367 177.362 176.000 -0.008 0.000 0.970 127 Q CA 0.826 56.631 55.803 0.003 0.000 0.855 127 Q CB 0.100 28.848 28.738 0.016 0.000 0.911 127 Q HN 0.281 nan 8.270 nan 0.000 0.438 128 D N 0.838 121.257 120.400 0.031 0.000 2.123 128 D HA -0.096 4.548 4.640 0.007 0.000 0.200 128 D C 1.809 178.136 176.300 0.045 0.000 0.976 128 D CA 0.571 54.600 54.000 0.049 0.000 0.831 128 D CB -0.069 40.801 40.800 0.116 0.000 0.974 128 D HN 0.135 nan 8.370 nan 0.000 0.469 129 L N 0.914 122.154 121.223 0.027 0.000 2.093 129 L HA -0.176 4.169 4.340 0.007 0.000 0.208 129 L C 2.223 179.115 176.870 0.036 0.000 1.085 129 L CA 1.408 56.253 54.840 0.008 0.000 0.755 129 L CB -0.046 41.965 42.059 -0.079 0.000 0.904 129 L HN -0.065 nan 8.230 nan 0.000 0.435 130 E N 0.644 120.839 120.200 -0.008 0.000 2.072 130 E HA -0.283 4.072 4.350 0.007 0.000 0.191 130 E C 2.049 178.615 176.600 -0.057 0.000 0.985 130 E CA 1.470 57.850 56.400 -0.035 0.000 0.801 130 E CB -0.029 29.646 29.700 -0.041 0.000 0.750 130 E HN 0.109 nan 8.360 nan 0.000 0.452 131 K N -0.397 119.957 120.400 -0.076 0.000 2.097 131 K HA -0.093 4.231 4.320 0.007 0.000 0.206 131 K C 1.907 178.464 176.600 -0.072 0.000 1.049 131 K CA 1.263 57.465 56.287 -0.143 0.000 0.933 131 K CB -0.771 31.533 32.500 -0.327 0.000 0.717 131 K HN 0.264 nan 8.250 nan 0.000 0.442 132 F N 1.233 121.107 119.950 -0.125 0.000 2.134 132 F HA -0.123 4.407 4.527 0.007 0.000 0.299 132 F C 1.488 177.234 175.800 -0.090 0.000 1.097 132 F CA 1.676 59.623 58.000 -0.088 0.000 1.264 132 F CB -0.090 38.863 39.000 -0.078 0.000 1.001 132 F HN -0.064 nan 8.300 nan 0.000 0.479 133 K N 0.161 120.393 120.400 -0.280 0.000 2.148 133 K HA -0.154 4.170 4.320 0.007 0.000 0.204 133 K C 1.955 178.380 176.600 -0.292 0.000 1.050 133 K CA 1.736 57.803 56.287 -0.366 0.000 0.942 133 K CB -0.213 32.188 32.500 -0.165 0.000 0.724 133 K HN 0.437 nan 8.250 nan 0.000 0.446 134 E N 0.225 120.302 120.200 -0.204 0.000 2.072 134 E HA -0.124 4.231 4.350 0.007 0.000 0.190 134 E C 1.970 178.471 176.600 -0.165 0.000 0.982 134 E CA 0.973 57.279 56.400 -0.156 0.000 0.803 134 E CB 0.108 29.737 29.700 -0.119 0.000 0.755 134 E HN 0.019 nan 8.360 nan 0.000 0.453 135 V N 1.249 121.052 119.914 -0.184 0.000 2.427 135 V HA -0.219 3.905 4.120 0.007 0.000 0.248 135 V C 2.250 178.223 176.094 -0.201 0.000 1.051 135 V CA 1.977 64.189 62.300 -0.147 0.000 1.048 135 V CB -0.634 31.138 31.823 -0.086 0.000 0.666 135 V HN 0.321 nan 8.190 nan 0.000 0.456 136 T N -0.233 114.105 114.554 -0.360 0.000 2.708 136 T HA -0.249 4.106 4.350 0.007 0.000 0.266 136 T C 2.054 176.624 174.700 -0.217 0.000 1.037 136 T CA 1.921 63.803 62.100 -0.363 0.000 1.146 136 T CB -0.251 68.248 68.868 -0.615 0.000 0.865 136 T HN 0.411 nan 8.240 nan 0.000 0.435 137 R N 0.892 121.274 120.500 -0.197 0.000 2.092 137 R HA -0.115 4.230 4.340 0.007 0.000 0.231 137 R C 2.399 178.639 176.300 -0.099 0.000 1.119 137 R CA 1.613 57.635 56.100 -0.130 0.000 0.970 137 R CB -0.164 30.067 30.300 -0.115 0.000 0.864 137 R HN 0.269 nan 8.270 nan 0.000 0.440 138 E N 0.632 120.772 120.200 -0.099 0.000 2.153 138 E HA -0.167 4.187 4.350 0.007 0.000 0.194 138 E C 0.808 177.371 176.600 -0.062 0.000 0.988 138 E CA 1.755 58.112 56.400 -0.071 0.000 0.811 138 E CB -0.137 29.525 29.700 -0.063 0.000 0.746 138 E HN 0.462 nan 8.360 nan 0.000 0.466 139 N N -0.953 117.703 118.700 -0.074 0.000 2.461 139 N HA 0.129 4.874 4.740 0.007 0.000 0.188 139 N C 0.490 175.965 175.510 -0.059 0.000 1.134 139 N CA 0.537 53.551 53.050 -0.061 0.000 0.878 139 N CB 0.575 39.023 38.487 -0.066 0.000 0.972 139 N HN 0.300 nan 8.380 nan 0.000 0.456 140 G N 0.658 109.421 108.800 -0.063 0.000 2.136 140 G HA2 -0.269 3.695 3.960 0.007 0.000 0.242 140 G HA3 -0.269 3.695 3.960 0.007 0.000 0.242 140 G C -0.058 174.808 174.900 -0.057 0.000 0.989 140 G CA -0.257 44.810 45.100 -0.054 0.000 0.682 140 G HN 0.259 nan 8.290 nan 0.000 0.522 141 I N 1.497 122.024 120.570 -0.073 0.000 2.331 141 I HA 0.314 4.489 4.170 0.007 0.000 0.292 141 I C -1.849 174.226 176.117 -0.070 0.000 0.998 141 I CA -2.450 58.807 61.300 -0.070 0.000 1.267 141 I CB 1.496 39.444 38.000 -0.086 0.000 1.386 141 I HN -0.136 nan 8.210 nan 0.000 0.476 142 P HA 0.046 nan 4.420 nan 0.000 0.269 142 P C 0.349 177.624 177.300 -0.042 0.000 1.209 142 P CA -0.223 62.852 63.100 -0.041 0.000 0.776 142 P CB 0.624 32.310 31.700 -0.024 0.000 0.876 143 E N 1.645 121.819 120.200 -0.043 0.000 2.265 143 E HA -0.180 4.174 4.350 0.007 0.000 0.196 143 E C 1.022 177.621 176.600 -0.001 0.000 0.996 143 E CA 1.321 57.699 56.400 -0.037 0.000 0.832 143 E CB -0.142 29.535 29.700 -0.038 0.000 0.756 143 E HN 0.536 nan 8.360 nan 0.000 0.491 144 E N 0.218 120.420 120.200 0.003 0.000 2.482 144 E HA 0.004 4.358 4.350 0.007 0.000 0.196 144 E C 0.750 177.367 176.600 0.028 0.000 1.047 144 E CA 0.214 56.625 56.400 0.019 0.000 0.869 144 E CB -0.145 29.562 29.700 0.012 0.000 0.836 144 E HN 0.252 nan 8.360 nan 0.000 0.520 145 N N 0.163 118.876 118.700 0.022 0.000 2.279 145 N HA 0.168 4.912 4.740 0.007 0.000 0.226 145 N C -0.512 175.034 175.510 0.060 0.000 1.126 145 N CA -0.074 52.994 53.050 0.030 0.000 0.846 145 N CB 0.597 39.089 38.487 0.008 0.000 1.050 145 N HN 0.084 nan 8.380 nan 0.000 0.502 146 I N 1.411 122.036 120.570 0.091 0.000 2.359 146 I HA 0.272 4.446 4.170 0.007 0.000 0.294 146 I C -0.322 175.909 176.117 0.191 0.000 0.987 146 I CA -0.727 60.680 61.300 0.178 0.000 1.225 146 I CB 1.827 39.957 38.000 0.216 0.000 1.366 146 I HN -0.279 nan 8.210 nan 0.000 0.466 147 V N 5.425 125.463 119.914 0.206 0.000 2.604 147 V HA 0.288 4.412 4.120 0.007 0.000 0.305 147 V C -0.008 176.149 176.094 0.104 0.000 1.043 147 V CA -0.903 61.480 62.300 0.137 0.000 0.888 147 V CB 1.994 33.858 31.823 0.069 0.000 0.995 147 V HN 0.676 nan 8.190 nan 0.000 0.429 148 N N 4.257 122.960 118.700 0.006 0.000 2.405 148 N HA 0.181 4.926 4.740 0.007 0.000 0.260 148 N C 0.493 175.866 175.510 -0.229 0.000 1.152 148 N CA -0.164 52.690 53.050 -0.327 0.000 0.948 148 N CB 1.056 39.414 38.487 -0.215 0.000 1.111 148 N HN 0.553 nan 8.380 nan 0.000 0.485 149 I N 3.897 124.291 120.570 -0.293 0.000 2.731 149 I HA -0.124 4.051 4.170 0.007 0.000 0.260 149 I C 1.722 177.853 176.117 0.023 0.000 1.138 149 I CA 0.450 61.684 61.300 -0.111 0.000 1.461 149 I CB -0.527 37.368 38.000 -0.174 0.000 1.128 149 I HN 0.495 nan 8.210 nan 0.000 0.438 150 I N 1.743 122.255 120.570 -0.097 0.000 2.264 150 I HA -0.265 3.909 4.170 0.007 0.000 0.248 150 I C 2.252 178.364 176.117 -0.007 0.000 1.111 150 I CA 1.429 62.722 61.300 -0.012 0.000 1.382 150 I CB -1.341 36.622 38.000 -0.061 0.000 1.060 150 I HN 0.338 nan 8.210 nan 0.000 0.418 151 E N 1.749 121.919 120.200 -0.050 0.000 2.472 151 E HA -0.131 4.223 4.350 0.007 0.000 0.200 151 E C 1.772 178.375 176.600 0.004 0.000 1.046 151 E CA 0.695 57.078 56.400 -0.028 0.000 0.871 151 E CB -0.259 29.418 29.700 -0.037 0.000 0.806 151 E HN 0.573 nan 8.360 nan 0.000 0.533 152 R N 0.177 120.716 120.500 0.065 0.000 2.437 152 R HA 0.095 4.439 4.340 0.007 0.000 0.257 152 R C -0.038 176.245 176.300 -0.028 0.000 0.927 152 R CA -0.074 56.083 56.100 0.095 0.000 1.078 152 R CB 0.405 30.838 30.300 0.222 0.000 1.161 152 R HN 0.029 nan 8.270 nan 0.000 0.529 153 D N 2.502 122.855 120.400 -0.080 0.000 2.455 153 D HA -0.036 4.609 4.640 0.007 0.000 0.234 153 D C -0.163 175.895 176.300 -0.403 0.000 1.224 153 D CA 0.139 53.861 54.000 -0.463 0.000 0.999 153 D CB 0.427 41.161 40.800 -0.109 0.000 1.072 153 D HN 0.199 nan 8.370 nan 0.000 0.514 154 D N 1.228 121.348 120.400 -0.468 0.000 2.463 154 D HA 0.021 4.665 4.640 0.007 0.000 0.224 154 D C 0.181 176.253 176.300 -0.381 0.000 1.174 154 D CA -0.434 53.375 54.000 -0.319 0.000 0.829 154 D CB -0.980 39.692 40.800 -0.213 0.000 0.993 154 D HN 0.075 nan 8.370 nan 0.000 0.497 155 c N 1.121 119.390 118.600 -0.551 0.000 2.500 155 c HA 0.429 5.003 4.570 0.007 0.000 0.367 155 c C -1.839 171.879 174.090 -0.619 0.000 1.283 155 c CA -0.981 54.957 56.329 -0.652 0.000 2.456 155 c CB 0.538 42.540 42.510 -0.847 0.000 2.457 155 c HN 0.241 nan 8.230 nan 0.000 0.632 156 P HA 0.191 nan 4.420 nan 0.000 0.266 156 P C -0.332 176.788 177.300 -0.300 0.000 1.193 156 P CA 0.368 63.194 63.100 -0.455 0.000 0.770 156 P CB 0.321 31.795 31.700 -0.376 0.000 0.836 157 A N 0.000 122.748 122.820 -0.120 0.000 2.254 157 A HA 0.000 4.324 4.320 0.007 0.000 0.244 157 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 157 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486