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 2ja8_1_H DATA FIRST_RESID 2 DATA SEQUENCE SNTLFDDIFQ VSEVDPGRYN KVCRIEAAST TQDQCKLTLD INVELFPVAA DATA SEQUENCE QDSLTVTIAS SLNLXXXXXX XXXXTRSWRP PQAGDRSLAD DYDYVMYGTA DATA SEQUENCE YKFEEVSKDL IAVYYSFGGL LMRLEGNYRN LNNLKQENAY LLIRR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.004 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 2 S CB 0.000 63.200 63.200 0.000 0.000 0.593 3 N N 0.814 119.523 118.700 0.014 0.000 2.629 3 N HA 0.620 5.360 4.740 -0.000 0.000 0.279 3 N C -0.843 174.686 175.510 0.032 0.000 1.344 3 N CA -0.286 52.779 53.050 0.025 0.000 0.789 3 N CB 1.987 40.496 38.487 0.037 0.000 1.508 3 N HN 0.194 nan 8.380 nan 0.000 0.516 4 T N 0.594 115.174 114.554 0.044 0.000 2.897 4 T HA 0.515 4.865 4.350 -0.000 0.000 0.278 4 T C 1.155 175.909 174.700 0.090 0.000 0.981 4 T CA -0.327 61.809 62.100 0.060 0.000 0.973 4 T CB 0.826 69.732 68.868 0.063 0.000 1.092 4 T HN 0.295 nan 8.240 nan 0.000 0.543 5 L N -0.277 121.022 121.223 0.128 0.000 3.360 5 L HA 0.513 4.853 4.340 -0.000 0.000 0.303 5 L C -0.812 176.236 176.870 0.297 0.000 1.218 5 L CA -0.016 54.930 54.840 0.175 0.000 1.059 5 L CB 0.633 42.789 42.059 0.160 0.000 1.468 5 L HN 0.477 nan 8.230 nan 0.000 0.614 6 F N 0.077 120.067 119.950 0.066 0.000 2.680 6 F HA 0.469 4.996 4.527 -0.000 0.000 0.315 6 F C -2.017 173.839 175.800 0.094 0.000 1.099 6 F CA -0.851 57.202 58.000 0.087 0.000 1.033 6 F CB 1.585 40.623 39.000 0.063 0.000 1.285 6 F HN -0.243 nan 8.300 nan 0.000 0.457 7 D N 4.132 124.182 120.400 -0.584 0.000 2.964 7 D HA 0.421 5.061 4.640 -0.000 0.000 0.234 7 D C -1.964 174.015 176.300 -0.535 0.000 1.223 7 D CA 0.165 53.964 54.000 -0.335 0.000 0.889 7 D CB 2.456 43.159 40.800 -0.162 0.000 1.609 7 D HN 0.707 nan 8.370 nan 0.000 0.523 8 D N 1.997 122.259 120.400 -0.229 0.000 2.926 8 D HA 0.280 4.920 4.640 -0.000 0.000 0.282 8 D C -1.293 174.967 176.300 -0.066 0.000 1.201 8 D CA -0.346 53.508 54.000 -0.244 0.000 0.735 8 D CB 1.480 42.033 40.800 -0.412 0.000 1.257 8 D HN 0.327 nan 8.370 nan 0.000 0.428 9 I N 1.605 122.030 120.570 -0.243 0.000 2.545 9 I HA 0.483 4.653 4.170 -0.000 0.000 0.292 9 I C -0.781 175.198 176.117 -0.231 0.000 1.040 9 I CA -0.640 60.628 61.300 -0.053 0.000 1.068 9 I CB 1.527 39.508 38.000 -0.032 0.000 1.251 9 I HN 0.183 nan 8.210 nan 0.000 0.424 10 F N 2.649 122.637 119.950 0.063 0.000 2.631 10 F HA 0.572 5.099 4.527 0.000 0.000 0.328 10 F C -0.085 175.747 175.800 0.052 0.000 1.067 10 F CA -0.795 57.241 58.000 0.060 0.000 0.969 10 F CB 1.467 40.507 39.000 0.067 0.000 1.332 10 F HN 0.312 nan 8.300 nan 0.000 0.490 11 Q N 0.931 120.880 119.800 0.248 0.000 2.321 11 Q HA 0.553 4.893 4.340 -0.000 0.000 0.270 11 Q C -1.686 174.393 176.000 0.131 0.000 1.032 11 Q CA -0.770 55.122 55.803 0.148 0.000 0.784 11 Q CB 2.323 31.116 28.738 0.092 0.000 1.264 11 Q HN 0.567 nan 8.270 nan 0.000 0.448 12 V N 3.797 123.770 119.914 0.099 0.000 2.421 12 V HA -0.035 4.085 4.120 -0.000 0.000 0.271 12 V C 1.415 177.542 176.094 0.054 0.000 1.031 12 V CA 0.918 63.260 62.300 0.071 0.000 1.032 12 V CB 0.533 32.389 31.823 0.054 0.000 1.009 12 V HN 0.970 nan 8.190 nan 0.000 0.477 13 S N 3.197 118.928 115.700 0.052 0.000 2.387 13 S HA 0.011 4.481 4.470 -0.000 0.000 0.226 13 S C 0.566 175.184 174.600 0.030 0.000 1.026 13 S CA 0.747 58.971 58.200 0.040 0.000 0.972 13 S CB 0.184 63.407 63.200 0.040 0.000 0.814 13 S HN 0.849 nan 8.310 nan 0.000 0.477 14 E N -0.708 119.509 120.200 0.028 0.000 2.431 14 E HA 0.427 4.777 4.350 -0.000 0.000 0.287 14 E C -2.156 174.457 176.600 0.023 0.000 1.032 14 E CA -0.597 55.816 56.400 0.022 0.000 0.839 14 E CB 1.915 31.626 29.700 0.019 0.000 1.218 14 E HN 0.083 nan 8.360 nan 0.000 0.424 15 V N 2.924 122.851 119.914 0.021 0.000 2.483 15 V HA 0.407 4.527 4.120 -0.000 0.000 0.295 15 V C -0.625 175.483 176.094 0.024 0.000 1.035 15 V CA -0.350 61.965 62.300 0.025 0.000 0.896 15 V CB 1.691 33.526 31.823 0.020 0.000 0.986 15 V HN 0.692 nan 8.190 nan 0.000 0.447 16 D N 5.773 126.192 120.400 0.032 0.000 2.593 16 D HA 0.563 5.203 4.640 -0.000 0.000 0.251 16 D C -2.779 173.544 176.300 0.039 0.000 1.140 16 D CA -1.487 52.529 54.000 0.027 0.000 0.855 16 D CB 2.854 43.665 40.800 0.019 0.000 1.267 16 D HN 0.332 nan 8.370 nan 0.000 0.532 17 P HA 0.311 nan 4.420 nan 0.000 0.192 17 P C -0.078 177.217 177.300 -0.008 0.000 1.882 17 P CA -0.526 62.600 63.100 0.044 0.000 1.239 17 P CB 0.950 32.681 31.700 0.051 0.000 1.681 18 G N 2.683 111.433 108.800 -0.083 0.000 2.985 18 G HA2 0.108 4.068 3.960 -0.000 0.000 0.282 18 G HA3 0.108 4.068 3.960 -0.000 0.000 0.282 18 G C 0.541 175.290 174.900 -0.253 0.000 0.791 18 G CA -0.473 44.531 45.100 -0.160 0.000 1.934 18 G HN 0.395 nan 8.290 nan 0.000 0.563 19 R N -0.299 120.140 120.500 -0.102 0.000 3.654 19 R HA -0.174 4.166 4.340 -0.000 0.000 0.302 19 R C -0.752 175.624 176.300 0.127 0.000 1.166 19 R CA 0.724 56.802 56.100 -0.038 0.000 0.810 19 R CB -2.333 27.914 30.300 -0.088 0.000 1.323 19 R HN 0.685 nan 8.270 nan 0.000 0.478 20 Y N 0.111 120.417 120.300 0.011 0.000 2.562 20 Y HA 0.156 4.706 4.550 -0.000 0.000 0.363 20 Y C 0.928 176.836 175.900 0.013 0.000 0.991 20 Y CA -1.251 56.857 58.100 0.013 0.000 1.121 20 Y CB 0.630 39.102 38.460 0.019 0.000 1.159 20 Y HN 0.070 nan 8.280 nan 0.000 0.651 21 N N 1.153 119.947 118.700 0.156 0.000 2.251 21 N HA -0.249 4.491 4.740 -0.000 0.000 0.196 21 N C 0.774 176.316 175.510 0.053 0.000 0.993 21 N CA 1.685 54.783 53.050 0.080 0.000 0.896 21 N CB 0.037 38.556 38.487 0.053 0.000 0.994 21 N HN 0.540 nan 8.380 nan 0.000 0.452 22 K N -0.535 119.887 120.400 0.038 0.000 2.447 22 K HA 0.304 4.624 4.320 -0.000 0.000 0.205 22 K C -0.672 175.939 176.600 0.018 0.000 1.059 22 K CA -0.007 56.288 56.287 0.012 0.000 1.065 22 K CB 1.712 34.202 32.500 -0.018 0.000 0.885 22 K HN -0.133 nan 8.250 nan 0.000 0.545 23 V N 0.802 120.746 119.914 0.050 0.000 2.851 23 V HA 0.289 4.409 4.120 -0.000 0.000 0.307 23 V C -1.010 175.180 176.094 0.160 0.000 1.129 23 V CA -0.927 61.418 62.300 0.076 0.000 0.932 23 V CB 2.153 33.974 31.823 -0.003 0.000 1.024 23 V HN 0.128 nan 8.190 nan 0.000 0.426 24 C N 3.347 122.731 119.300 0.140 0.000 2.707 24 C HA 0.677 5.137 4.460 -0.000 0.000 0.313 24 C C 0.053 175.116 174.990 0.122 0.000 1.209 24 C CA -0.875 58.223 59.018 0.133 0.000 1.635 24 C CB 2.042 29.836 27.740 0.090 0.000 2.206 24 C HN 0.971 nan 8.230 nan 0.000 0.485 25 R N 2.129 122.693 120.500 0.107 0.000 2.265 25 R HA 0.749 5.089 4.340 -0.000 0.000 0.319 25 R C -1.160 175.173 176.300 0.056 0.000 1.006 25 R CA -0.198 55.954 56.100 0.086 0.000 0.880 25 R CB 0.439 30.790 30.300 0.085 0.000 1.077 25 R HN 0.746 nan 8.270 nan 0.000 0.454 26 I N 2.860 123.454 120.570 0.040 0.000 2.648 26 I HA 0.317 4.487 4.170 -0.000 0.000 0.304 26 I C -0.416 175.703 176.117 0.003 0.000 1.009 26 I CA -0.798 60.516 61.300 0.024 0.000 1.114 26 I CB 2.226 40.240 38.000 0.025 0.000 1.293 26 I HN 0.619 nan 8.210 nan 0.000 0.449 27 E N 3.899 124.104 120.200 0.007 0.000 2.260 27 E HA 0.676 5.026 4.350 -0.000 0.000 0.266 27 E C -1.305 175.309 176.600 0.024 0.000 0.887 27 E CA -0.556 55.846 56.400 0.003 0.000 0.777 27 E CB 2.381 32.088 29.700 0.012 0.000 1.205 27 E HN 0.657 nan 8.360 nan 0.000 0.414 28 A N 1.856 124.695 122.820 0.031 0.000 2.483 28 A HA 0.982 5.302 4.320 -0.000 0.000 0.286 28 A C -1.302 176.397 177.584 0.192 0.000 1.207 28 A CA -0.408 51.692 52.037 0.106 0.000 0.764 28 A CB 1.638 20.718 19.000 0.132 0.000 1.341 28 A HN 0.589 nan 8.150 nan 0.000 0.428 29 A N -0.605 122.371 122.820 0.260 0.000 2.435 29 A HA 0.812 5.132 4.320 -0.000 0.000 0.296 29 A C -0.130 177.592 177.584 0.231 0.000 1.147 29 A CA -0.061 52.130 52.037 0.256 0.000 0.775 29 A CB 1.154 20.228 19.000 0.123 0.000 1.340 29 A HN 1.592 nan 8.150 nan 0.000 0.427 30 S N -0.553 115.169 115.700 0.037 0.000 2.525 30 S HA 0.457 4.927 4.470 -0.000 0.000 0.278 30 S C 0.052 174.560 174.600 -0.153 0.000 1.234 30 S CA -0.186 57.846 58.200 -0.279 0.000 1.058 30 S CB 0.355 63.376 63.200 -0.299 0.000 0.983 30 S HN 0.608 nan 8.310 nan 0.000 0.495 31 T N 5.287 119.729 114.554 -0.187 0.000 3.591 31 T HA 0.351 4.701 4.350 -0.000 0.000 0.232 31 T C 0.178 174.811 174.700 -0.113 0.000 1.116 31 T CA -0.159 61.878 62.100 -0.105 0.000 1.063 31 T CB -0.454 68.367 68.868 -0.079 0.000 1.227 31 T HN 0.741 nan 8.240 nan 0.000 0.685 32 T N 0.055 114.547 114.554 -0.103 0.000 3.062 32 T HA 0.104 4.454 4.350 -0.000 0.000 0.112 32 T C -0.667 174.000 174.700 -0.056 0.000 0.674 32 T CA -0.757 61.288 62.100 -0.092 0.000 0.765 32 T CB 0.188 68.978 68.868 -0.130 0.000 1.660 32 T HN 0.151 nan 8.240 nan 0.000 0.277 33 Q N 2.460 122.238 119.800 -0.037 0.000 2.337 33 Q HA 0.209 4.549 4.340 -0.000 0.000 0.270 33 Q C -0.045 175.970 176.000 0.025 0.000 1.002 33 Q CA 0.324 56.134 55.803 0.012 0.000 0.888 33 Q CB 0.347 29.133 28.738 0.080 0.000 1.222 33 Q HN 0.386 nan 8.270 nan 0.000 0.400 34 D N 2.267 122.683 120.400 0.027 0.000 2.324 34 D HA -0.059 4.581 4.640 -0.000 0.000 0.235 34 D C 0.434 176.760 176.300 0.045 0.000 1.095 34 D CA 0.524 54.542 54.000 0.029 0.000 0.871 34 D CB 0.487 41.300 40.800 0.021 0.000 0.906 34 D HN 0.585 nan 8.370 nan 0.000 0.522 35 Q N -0.353 119.486 119.800 0.065 0.000 2.387 35 Q HA 0.064 4.404 4.340 -0.000 0.000 0.212 35 Q C 1.012 177.061 176.000 0.082 0.000 0.925 35 Q CA 0.137 55.982 55.803 0.071 0.000 0.901 35 Q CB 0.374 29.166 28.738 0.090 0.000 1.020 35 Q HN 0.104 nan 8.270 nan 0.000 0.545 36 C N 3.679 123.052 119.300 0.122 0.000 2.709 36 C HA 0.117 4.577 4.460 -0.000 0.000 0.388 36 C C -0.001 175.115 174.990 0.211 0.000 1.307 36 C CA -0.059 59.061 59.018 0.170 0.000 1.466 36 C CB -1.640 26.241 27.740 0.235 0.000 2.218 36 C HN 0.166 nan 8.230 nan 0.000 0.599 37 K N 3.837 124.328 120.400 0.152 0.000 2.166 37 K HA 0.801 5.121 4.320 -0.000 0.000 0.245 37 K C -0.897 175.758 176.600 0.092 0.000 0.967 37 K CA -0.747 55.623 56.287 0.139 0.000 0.863 37 K CB 1.676 34.207 32.500 0.052 0.000 1.107 37 K HN 0.425 nan 8.250 nan 0.000 0.436 38 L N 0.132 121.374 121.223 0.031 0.000 2.422 38 L HA 0.495 4.835 4.340 -0.000 0.000 0.264 38 L C -1.476 175.326 176.870 -0.115 0.000 0.984 38 L CA 0.084 54.842 54.840 -0.138 0.000 0.819 38 L CB 2.629 44.433 42.059 -0.426 0.000 1.330 38 L HN 0.619 nan 8.230 nan 0.000 0.410 39 T N 5.378 119.855 114.554 -0.129 0.000 2.985 39 T HA 0.641 4.991 4.350 -0.000 0.000 0.315 39 T C -1.537 173.128 174.700 -0.058 0.000 1.001 39 T CA -0.160 61.898 62.100 -0.070 0.000 1.016 39 T CB 0.869 69.709 68.868 -0.047 0.000 0.993 39 T HN 0.530 nan 8.240 nan 0.000 0.454 40 L N 3.053 124.248 121.223 -0.046 0.000 2.464 40 L HA 0.572 4.912 4.340 -0.000 0.000 0.266 40 L C -1.062 175.818 176.870 0.016 0.000 0.965 40 L CA -0.454 54.374 54.840 -0.020 0.000 0.833 40 L CB 1.729 43.727 42.059 -0.103 0.000 1.296 40 L HN 0.413 nan 8.230 nan 0.000 0.405 41 D N 4.713 125.154 120.400 0.070 0.000 2.357 41 D HA 0.455 5.095 4.640 -0.000 0.000 0.242 41 D C -0.455 175.886 176.300 0.068 0.000 1.153 41 D CA 0.600 54.657 54.000 0.095 0.000 0.918 41 D CB 1.680 42.560 40.800 0.134 0.000 1.181 41 D HN 0.480 nan 8.370 nan 0.000 0.435 42 I N 1.513 122.153 120.570 0.118 0.000 2.715 42 I HA -0.031 4.139 4.170 -0.000 0.000 0.288 42 I C -0.300 175.977 176.117 0.266 0.000 1.371 42 I CA -0.679 60.742 61.300 0.201 0.000 1.056 42 I CB 2.216 40.336 38.000 0.201 0.000 1.339 42 I HN 0.184 nan 8.210 nan 0.000 0.425 43 N N 6.219 125.120 118.700 0.336 0.000 2.396 43 N HA 0.003 4.743 4.740 -0.000 0.000 0.287 43 N C 0.110 175.704 175.510 0.140 0.000 1.316 43 N CA 0.295 53.439 53.050 0.157 0.000 0.972 43 N CB 0.775 39.283 38.487 0.035 0.000 1.341 43 N HN 0.369 nan 8.380 nan 0.000 0.487 44 V N 3.553 123.528 119.914 0.102 0.000 3.351 44 V HA 0.031 4.151 4.120 -0.000 0.000 0.364 44 V C 1.507 177.609 176.094 0.014 0.000 1.219 44 V CA 0.467 62.802 62.300 0.058 0.000 1.382 44 V CB -0.839 31.012 31.823 0.046 0.000 1.203 44 V HN 0.688 nan 8.190 nan 0.000 0.448 45 E N -0.144 120.058 120.200 0.005 0.000 2.502 45 E HA 0.157 4.507 4.350 -0.000 0.000 0.206 45 E C 1.629 178.216 176.600 -0.022 0.000 0.821 45 E CA 0.034 56.427 56.400 -0.012 0.000 1.354 45 E CB 0.459 30.151 29.700 -0.014 0.000 1.336 45 E HN 0.576 nan 8.360 nan 0.000 0.675 46 L N 0.155 121.354 121.223 -0.039 0.000 2.513 46 L HA 0.308 4.648 4.340 -0.000 0.000 0.222 46 L C 0.353 177.238 176.870 0.025 0.000 1.096 46 L CA 0.127 54.935 54.840 -0.053 0.000 0.857 46 L CB 0.493 42.464 42.059 -0.147 0.000 1.026 46 L HN 0.054 nan 8.230 nan 0.000 0.469 47 F N 1.516 121.381 119.950 -0.143 0.000 2.946 47 F HA 0.503 5.030 4.527 -0.000 0.000 0.375 47 F C -2.764 173.055 175.800 0.031 0.000 1.320 47 F CA -2.354 55.613 58.000 -0.055 0.000 1.181 47 F CB 0.525 39.484 39.000 -0.068 0.000 2.051 47 F HN -0.232 nan 8.300 nan 0.000 0.622 48 P HA 0.204 nan 4.420 nan 0.000 0.270 48 P C -1.165 175.849 177.300 -0.476 0.000 1.221 48 P CA 0.084 63.025 63.100 -0.267 0.000 0.788 48 P CB 0.940 32.538 31.700 -0.169 0.000 0.904 49 V N 0.467 120.230 119.914 -0.252 0.000 2.737 49 V HA 0.574 4.694 4.120 -0.000 0.000 0.298 49 V C -0.292 175.749 176.094 -0.089 0.000 1.163 49 V CA -0.654 61.521 62.300 -0.208 0.000 0.925 49 V CB 1.725 33.475 31.823 -0.122 0.000 1.037 49 V HN 0.717 nan 8.190 nan 0.000 0.433 50 A N 3.308 126.086 122.820 -0.071 0.000 2.322 50 A HA 0.985 5.305 4.320 -0.000 0.000 0.327 50 A C 0.420 177.998 177.584 -0.011 0.000 1.134 50 A CA -0.122 51.895 52.037 -0.033 0.000 0.831 50 A CB 1.385 20.366 19.000 -0.033 0.000 1.288 50 A HN 1.779 nan 8.150 nan 0.000 0.472 51 A N 0.722 123.542 122.820 0.000 0.000 2.565 51 A HA 0.407 4.727 4.320 -0.000 0.000 0.237 51 A C 0.375 177.968 177.584 0.016 0.000 1.053 51 A CA 0.782 52.826 52.037 0.011 0.000 0.755 51 A CB -0.659 18.348 19.000 0.011 0.000 0.980 51 A HN 1.156 nan 8.150 nan 0.000 0.506 52 Q N 0.932 120.749 119.800 0.028 0.000 2.397 52 Q HA -0.132 4.208 4.340 -0.000 0.000 0.339 52 Q C -1.008 175.013 176.000 0.036 0.000 1.314 52 Q CA 1.073 56.896 55.803 0.035 0.000 0.927 52 Q CB -0.833 27.921 28.738 0.027 0.000 1.037 52 Q HN 0.875 nan 8.270 nan 0.000 0.305 53 D N 0.034 120.466 120.400 0.054 0.000 2.596 53 D HA 0.261 4.901 4.640 -0.000 0.000 0.262 53 D C -0.394 175.960 176.300 0.090 0.000 1.210 53 D CA -0.300 53.737 54.000 0.061 0.000 0.873 53 D CB 1.524 42.357 40.800 0.054 0.000 1.408 53 D HN 0.305 nan 8.370 nan 0.000 0.441 54 S N 0.707 116.463 115.700 0.092 0.000 3.315 54 S HA 0.428 4.898 4.470 -0.000 0.000 0.195 54 S C 0.192 174.881 174.600 0.149 0.000 1.394 54 S CA -0.688 57.577 58.200 0.107 0.000 0.983 54 S CB -0.581 62.663 63.200 0.072 0.000 1.370 54 S HN 0.249 nan 8.310 nan 0.000 0.491 55 L N 2.236 123.577 121.223 0.197 0.000 2.371 55 L HA 0.384 4.724 4.340 -0.000 0.000 0.272 55 L C 0.254 177.285 176.870 0.268 0.000 1.124 55 L CA -0.212 54.769 54.840 0.234 0.000 0.816 55 L CB 0.973 43.167 42.059 0.226 0.000 1.129 55 L HN 0.410 nan 8.230 nan 0.000 0.448 56 T N 2.316 117.013 114.554 0.238 0.000 2.842 56 T HA 0.376 4.726 4.350 -0.000 0.000 0.308 56 T C -0.162 174.702 174.700 0.273 0.000 1.041 56 T CA -0.439 61.815 62.100 0.255 0.000 0.964 56 T CB 1.175 70.154 68.868 0.185 0.000 0.972 56 T HN 0.152 nan 8.240 nan 0.000 0.460 57 V N 4.401 124.530 119.914 0.358 0.000 2.465 57 V HA 0.551 4.671 4.120 -0.000 0.000 0.279 57 V C 0.510 176.797 176.094 0.321 0.000 1.045 57 V CA -0.220 62.239 62.300 0.266 0.000 0.938 57 V CB 1.424 33.371 31.823 0.206 0.000 0.986 57 V HN 0.968 nan 8.190 nan 0.000 0.467 58 T N 4.826 119.477 114.554 0.162 0.000 2.831 58 T HA 0.745 5.095 4.350 -0.000 0.000 0.287 58 T C 0.091 174.842 174.700 0.086 0.000 1.070 58 T CA -0.373 61.823 62.100 0.159 0.000 1.010 58 T CB 2.155 71.041 68.868 0.030 0.000 1.264 58 T HN 0.384 nan 8.240 nan 0.000 0.532 59 I N -0.545 120.082 120.570 0.095 0.000 1.951 59 I HA 0.588 4.758 4.170 -0.000 0.000 0.281 59 I C -0.490 175.671 176.117 0.073 0.000 0.388 59 I CA -0.695 60.640 61.300 0.058 0.000 3.305 59 I CB -0.032 37.996 38.000 0.047 0.000 1.543 59 I HN 0.898 nan 8.210 nan 0.000 0.547 60 A N 1.427 124.310 122.820 0.104 0.000 2.435 60 A HA -0.080 4.240 4.320 -0.000 0.000 0.686 60 A C 0.011 177.659 177.584 0.107 0.000 0.138 60 A CA 0.325 52.415 52.037 0.088 0.000 0.024 60 A CB -1.257 17.766 19.000 0.039 0.000 3.974 60 A HN 1.024 nan 8.150 nan 0.000 0.548 61 S N 0.543 116.299 115.700 0.093 0.000 2.457 61 S HA 0.734 5.204 4.470 -0.000 0.000 0.216 61 S C -0.156 174.429 174.600 -0.025 0.000 1.392 61 S CA 0.725 58.998 58.200 0.122 0.000 1.102 61 S CB -0.102 63.198 63.200 0.166 0.000 1.114 61 S HN 2.600 nan 8.310 nan 0.000 0.484 62 S N 1.891 117.428 115.700 -0.272 0.000 2.991 62 S HA -0.018 4.452 4.470 -0.000 0.000 0.189 62 S C -0.476 173.891 174.600 -0.388 0.000 0.688 62 S CA -0.836 57.165 58.200 -0.332 0.000 0.751 62 S CB -1.654 61.471 63.200 -0.125 0.000 1.271 62 S HN 0.598 nan 8.310 nan 0.000 0.543 63 L N 2.739 123.584 121.223 -0.629 0.000 2.930 63 L HA 0.233 4.573 4.340 -0.000 0.000 0.250 63 L C 1.316 178.062 176.870 -0.206 0.000 1.320 63 L CA -0.310 54.300 54.840 -0.382 0.000 1.163 63 L CB -1.036 40.778 42.059 -0.409 0.000 1.542 63 L HN 0.588 nan 8.230 nan 0.000 0.428 64 N N 0.293 118.895 118.700 -0.162 0.000 2.517 64 N HA 0.282 5.022 4.740 -0.000 0.000 0.202 64 N C 0.715 176.192 175.510 -0.056 0.000 1.042 64 N CA 0.070 53.066 53.050 -0.090 0.000 0.952 64 N CB 0.532 38.976 38.487 -0.073 0.000 1.211 64 N HN 0.092 nan 8.380 nan 0.000 0.458 77 R N 1.121 121.684 120.500 0.106 0.000 1.113 77 R HA -0.105 4.235 4.340 -0.000 0.000 0.421 77 R C 0.357 176.736 176.300 0.132 0.000 1.359 77 R CA 0.520 56.678 56.100 0.098 0.000 1.299 77 R CB -0.918 29.429 30.300 0.079 0.000 3.643 77 R HN 0.769 nan 8.270 nan 0.000 0.496 78 S N 1.679 117.451 115.700 0.120 0.000 2.542 78 S HA -0.034 4.436 4.470 -0.000 0.000 0.287 78 S C 0.066 174.795 174.600 0.215 0.000 1.315 78 S CA 0.008 58.305 58.200 0.160 0.000 1.037 78 S CB 0.474 63.745 63.200 0.117 0.000 0.822 78 S HN 0.525 nan 8.310 nan 0.000 0.513 79 W N 3.288 124.627 121.300 0.065 0.000 2.335 79 W HA 0.449 5.109 4.660 -0.000 0.000 0.306 79 W C 0.076 176.630 176.519 0.057 0.000 1.216 79 W CA -0.984 56.406 57.345 0.075 0.000 1.237 79 W CB 0.551 30.065 29.460 0.091 0.000 1.243 79 W HN 0.632 nan 8.180 nan 0.000 0.493 80 R N 6.836 126.968 120.500 -0.614 0.000 2.404 80 R HA 0.296 4.636 4.340 -0.000 0.000 0.291 80 R C -1.630 173.960 176.300 -1.183 0.000 1.025 80 R CA -1.329 54.357 56.100 -0.690 0.000 0.991 80 R CB 0.788 30.886 30.300 -0.337 0.000 1.053 80 R HN 0.361 nan 8.270 nan 0.000 0.479 81 P HA -0.017 nan 4.420 nan 0.000 0.273 81 P C -1.629 175.477 177.300 -0.323 0.000 1.372 81 P CA -0.064 62.648 63.100 -0.646 0.000 0.736 81 P CB -0.404 31.100 31.700 -0.328 0.000 1.539 82 P HA 0.018 nan 4.420 nan 0.000 0.223 82 P C 0.473 177.722 177.300 -0.085 0.000 1.128 82 P CA 0.655 63.704 63.100 -0.085 0.000 0.664 82 P CB -0.185 31.493 31.700 -0.037 0.000 0.973 83 Q N -1.611 118.154 119.800 -0.058 0.000 2.451 83 Q HA -0.270 4.070 4.340 -0.000 0.000 0.176 83 Q C 1.527 177.504 176.000 -0.037 0.000 2.730 83 Q CA 1.549 57.322 55.803 -0.048 0.000 0.574 83 Q CB -2.474 26.226 28.738 -0.063 0.000 0.548 83 Q HN 0.498 nan 8.270 nan 0.000 0.607 84 A N 0.955 123.749 122.820 -0.042 0.000 2.253 84 A HA 0.190 4.510 4.320 -0.000 0.000 0.203 84 A C 1.758 179.334 177.584 -0.014 0.000 1.272 84 A CA 1.281 53.301 52.037 -0.028 0.000 0.847 84 A CB -0.883 18.099 19.000 -0.030 0.000 0.772 84 A HN 0.621 nan 8.150 nan 0.000 0.494 85 G N -0.789 108.003 108.800 -0.013 0.000 2.462 85 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.220 85 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.220 85 G C 1.021 175.919 174.900 -0.004 0.000 1.121 85 G CA 1.158 46.255 45.100 -0.004 0.000 0.758 85 G HN 0.503 nan 8.290 nan 0.000 0.559 86 D N -1.213 119.182 120.400 -0.008 0.000 2.540 86 D HA 0.181 4.821 4.640 -0.000 0.000 0.229 86 D C 1.091 177.385 176.300 -0.010 0.000 1.250 86 D CA -0.237 53.758 54.000 -0.007 0.000 0.817 86 D CB 0.813 41.608 40.800 -0.008 0.000 1.060 86 D HN 0.195 nan 8.370 nan 0.000 0.508 87 R N 0.063 120.556 120.500 -0.013 0.000 2.602 87 R HA 0.381 4.721 4.340 -0.000 0.000 0.237 87 R C 0.662 176.955 176.300 -0.011 0.000 1.219 87 R CA -0.536 55.555 56.100 -0.015 0.000 1.121 87 R CB 0.778 31.063 30.300 -0.024 0.000 1.408 87 R HN -0.030 nan 8.270 nan 0.000 0.559 88 S N 0.230 115.921 115.700 -0.015 0.000 2.559 88 S HA 0.073 4.543 4.470 -0.000 0.000 0.282 88 S C 0.039 174.635 174.600 -0.007 0.000 1.336 88 S CA -0.069 58.123 58.200 -0.013 0.000 1.037 88 S CB 0.145 63.332 63.200 -0.022 0.000 0.853 88 S HN 0.419 nan 8.310 nan 0.000 0.523 89 L N 0.792 122.016 121.223 0.002 0.000 2.409 89 L HA 0.345 4.685 4.340 -0.000 0.000 0.262 89 L C 0.583 177.475 176.870 0.036 0.000 1.346 89 L CA -0.465 54.386 54.840 0.018 0.000 0.848 89 L CB 0.523 42.597 42.059 0.027 0.000 1.006 89 L HN 0.900 nan 8.230 nan 0.000 0.505 90 A N 0.056 122.887 122.820 0.019 0.000 2.215 90 A HA -0.055 4.265 4.320 -0.000 0.000 0.208 90 A C 1.227 178.890 177.584 0.131 0.000 1.296 90 A CA 0.703 52.770 52.037 0.051 0.000 0.918 90 A CB -0.527 18.457 19.000 -0.027 0.000 0.806 90 A HN 0.720 nan 8.150 nan 0.000 0.490 91 D N -0.588 119.893 120.400 0.135 0.000 2.538 91 D HA -0.029 4.611 4.640 -0.000 0.000 0.234 91 D C -0.534 175.928 176.300 0.270 0.000 1.191 91 D CA -0.227 53.892 54.000 0.198 0.000 0.828 91 D CB -0.229 40.644 40.800 0.121 0.000 0.981 91 D HN 0.201 nan 8.370 nan 0.000 0.490 92 D N 0.499 121.074 120.400 0.292 0.000 2.488 92 D HA -0.026 4.614 4.640 -0.000 0.000 0.260 92 D C -0.299 175.897 176.300 -0.173 0.000 1.273 92 D CA 0.463 54.472 54.000 0.015 0.000 0.912 92 D CB -0.048 40.671 40.800 -0.135 0.000 0.982 92 D HN 0.404 nan 8.370 nan 0.000 0.492 93 Y N -0.791 119.513 120.300 0.007 0.000 3.123 93 Y HA 0.282 4.832 4.550 -0.000 0.000 0.305 93 Y C 1.152 177.049 175.900 -0.004 0.000 1.560 93 Y CA -1.127 56.972 58.100 -0.001 0.000 1.048 93 Y CB 0.651 39.099 38.460 -0.021 0.000 1.380 93 Y HN -0.300 nan 8.280 nan 0.000 0.618 94 D N -1.472 119.018 120.400 0.150 0.000 2.520 94 D HA 0.084 4.724 4.640 -0.000 0.000 0.223 94 D C -1.201 175.042 176.300 -0.094 0.000 1.186 94 D CA 0.479 54.506 54.000 0.045 0.000 0.821 94 D CB 1.156 42.029 40.800 0.121 0.000 1.072 94 D HN 0.440 nan 8.370 nan 0.000 0.518 95 Y N 1.176 121.285 120.300 -0.318 0.000 2.287 95 Y HA 0.339 4.889 4.550 -0.000 0.000 0.321 95 Y C -1.846 173.887 175.900 -0.279 0.000 1.173 95 Y CA -0.743 57.121 58.100 -0.394 0.000 1.124 95 Y CB 1.367 39.328 38.460 -0.833 0.000 1.201 95 Y HN -0.374 nan 8.280 nan 0.000 0.421 96 V N 7.139 127.187 119.914 0.223 0.000 2.443 96 V HA 0.463 4.583 4.120 -0.000 0.000 0.293 96 V C -0.195 175.955 176.094 0.092 0.000 1.021 96 V CA -0.465 61.877 62.300 0.070 0.000 0.848 96 V CB 1.366 33.232 31.823 0.071 0.000 0.998 96 V HN 0.826 nan 8.190 nan 0.000 0.424 97 M N 3.588 123.136 119.600 -0.087 0.000 2.849 97 M HA 0.681 5.161 4.480 -0.000 0.000 0.299 97 M C -1.264 175.100 176.300 0.108 0.000 1.223 97 M CA -0.906 54.318 55.300 -0.127 0.000 0.856 97 M CB 2.247 34.398 32.600 -0.748 0.000 1.680 97 M HN 0.644 nan 8.290 nan 0.000 0.506 98 Y N -0.025 120.373 120.300 0.164 0.000 2.313 98 Y HA 0.633 5.183 4.550 0.000 0.000 0.320 98 Y C -1.134 174.940 175.900 0.290 0.000 1.171 98 Y CA -1.007 57.149 58.100 0.093 0.000 1.093 98 Y CB 1.098 39.309 38.460 -0.414 0.000 1.224 98 Y HN 0.709 nan 8.280 nan 0.000 0.421 99 G N 2.368 111.292 108.800 0.208 0.000 3.058 99 G HA2 0.666 4.626 3.960 -0.000 0.000 0.282 99 G HA3 0.666 4.626 3.960 -0.000 0.000 0.282 99 G C -1.350 173.360 174.900 -0.316 0.000 1.248 99 G CA -0.743 44.121 45.100 -0.394 0.000 0.822 99 G HN 0.520 nan 8.290 nan 0.000 0.579 100 T N -0.439 113.901 114.554 -0.356 0.000 2.916 100 T HA 0.722 5.072 4.350 -0.000 0.000 0.292 100 T C -0.511 173.942 174.700 -0.411 0.000 1.064 100 T CA 0.038 61.984 62.100 -0.257 0.000 1.011 100 T CB 1.777 70.530 68.868 -0.191 0.000 1.152 100 T HN 1.091 nan 8.240 nan 0.000 0.510 101 A N 0.615 123.131 122.820 -0.506 0.000 2.330 101 A HA 0.701 5.021 4.320 -0.000 0.000 0.327 101 A C 0.085 177.598 177.584 -0.119 0.000 1.155 101 A CA -0.817 50.794 52.037 -0.709 0.000 0.803 101 A CB 0.400 18.663 19.000 -1.229 0.000 1.208 101 A HN 1.034 nan 8.150 nan 0.000 0.477 102 Y N 1.486 121.651 120.300 -0.224 0.000 2.314 102 Y HA 0.440 4.990 4.550 0.000 0.000 0.294 102 Y C 0.941 176.850 175.900 0.015 0.000 1.139 102 Y CA 0.094 58.132 58.100 -0.103 0.000 1.162 102 Y CB 0.053 38.431 38.460 -0.136 0.000 1.121 102 Y HN 0.471 nan 8.280 nan 0.000 0.529 103 K N 0.137 120.452 120.400 -0.141 0.000 2.267 103 K HA 0.390 4.710 4.320 -0.000 0.000 0.246 103 K C -2.065 174.634 176.600 0.165 0.000 0.954 103 K CA -0.995 55.327 56.287 0.057 0.000 0.824 103 K CB 1.374 33.827 32.500 -0.079 0.000 1.167 103 K HN 0.036 nan 8.250 nan 0.000 0.431 104 F N 2.226 122.165 119.950 -0.017 0.000 2.389 104 F HA 0.231 4.758 4.527 -0.000 0.000 0.327 104 F C 0.298 176.110 175.800 0.019 0.000 1.204 104 F CA -0.650 57.348 58.000 -0.004 0.000 1.209 104 F CB 0.818 39.806 39.000 -0.021 0.000 1.460 104 F HN 0.525 nan 8.300 nan 0.000 0.537 105 E N 1.463 121.761 120.200 0.163 0.000 2.398 105 E HA 0.057 4.407 4.350 -0.000 0.000 0.263 105 E C -0.348 176.295 176.600 0.072 0.000 1.046 105 E CA -0.076 56.404 56.400 0.132 0.000 0.908 105 E CB 0.718 30.542 29.700 0.206 0.000 0.963 105 E HN 0.425 nan 8.360 nan 0.000 0.431 106 E N 3.234 123.472 120.200 0.062 0.000 2.070 106 E HA 0.154 4.504 4.350 -0.000 0.000 0.261 106 E C -0.860 175.756 176.600 0.027 0.000 0.926 106 E CA -0.429 55.995 56.400 0.040 0.000 0.760 106 E CB 1.177 30.902 29.700 0.041 0.000 1.133 106 E HN 0.309 nan 8.360 nan 0.000 0.420 107 V N 3.909 123.829 119.914 0.010 0.000 1.935 107 V HA -0.051 4.069 4.120 -0.000 0.000 0.262 107 V C 0.265 176.364 176.094 0.009 0.000 1.726 107 V CA -0.004 62.300 62.300 0.006 0.000 1.656 107 V CB -1.944 29.871 31.823 -0.014 0.000 1.532 107 V HN 0.852 nan 8.190 nan 0.000 0.509 108 S N 1.607 117.316 115.700 0.015 0.000 3.614 108 S HA -0.254 4.216 4.470 -0.000 0.000 0.757 108 S C 0.444 175.053 174.600 0.015 0.000 1.888 108 S CA 0.794 59.003 58.200 0.015 0.000 1.860 108 S CB -0.559 62.649 63.200 0.014 0.000 0.338 108 S HN 0.927 nan 8.310 nan 0.000 0.991 109 K N 0.349 120.758 120.400 0.016 0.000 1.867 109 K HA -0.274 4.046 4.320 -0.000 0.000 0.140 109 K C -0.200 176.413 176.600 0.020 0.000 1.408 109 K CA 1.831 58.128 56.287 0.018 0.000 0.461 109 K CB -1.601 30.910 32.500 0.018 0.000 0.594 109 K HN 1.147 nan 8.250 nan 0.000 0.888 110 D N 1.580 121.994 120.400 0.023 0.000 3.018 110 D HA 0.301 4.941 4.640 -0.000 0.000 0.331 110 D C -0.647 175.667 176.300 0.024 0.000 1.334 110 D CA -0.042 53.974 54.000 0.027 0.000 0.900 110 D CB -0.159 40.661 40.800 0.034 0.000 1.059 110 D HN 0.267 nan 8.370 nan 0.000 0.498 111 L N 1.081 122.312 121.223 0.014 0.000 2.377 111 L HA 0.469 4.809 4.340 -0.000 0.000 0.270 111 L C -0.338 176.523 176.870 -0.015 0.000 0.991 111 L CA -0.614 54.225 54.840 -0.002 0.000 0.851 111 L CB 1.904 43.962 42.059 -0.003 0.000 1.218 111 L HN 0.031 nan 8.230 nan 0.000 0.420 112 I N 2.909 123.460 120.570 -0.032 0.000 2.354 112 I HA 0.624 4.794 4.170 -0.000 0.000 0.292 112 I C 0.116 176.166 176.117 -0.112 0.000 0.989 112 I CA -0.361 60.916 61.300 -0.038 0.000 1.188 112 I CB 1.928 39.929 38.000 0.001 0.000 1.342 112 I HN 0.593 nan 8.210 nan 0.000 0.457 113 A N 6.606 129.341 122.820 -0.142 0.000 2.355 113 A HA 0.793 5.113 4.320 -0.000 0.000 0.317 113 A C -0.727 176.646 177.584 -0.352 0.000 1.094 113 A CA -0.555 51.327 52.037 -0.259 0.000 0.764 113 A CB 1.621 20.455 19.000 -0.276 0.000 1.230 113 A HN 0.539 nan 8.150 nan 0.000 0.448 114 V N -0.014 119.629 119.914 -0.453 0.000 2.555 114 V HA 0.769 4.889 4.120 -0.000 0.000 0.302 114 V C -1.067 174.769 176.094 -0.430 0.000 1.038 114 V CA -0.933 61.051 62.300 -0.527 0.000 0.887 114 V CB 0.728 32.099 31.823 -0.753 0.000 0.991 114 V HN 0.684 nan 8.190 nan 0.000 0.434 115 Y N 3.247 123.269 120.300 -0.464 0.000 2.335 115 Y HA 0.755 5.305 4.550 -0.000 0.000 0.323 115 Y C -0.292 175.327 175.900 -0.468 0.000 1.224 115 Y CA -0.357 57.450 58.100 -0.488 0.000 1.241 115 Y CB 1.360 39.267 38.460 -0.922 0.000 1.235 115 Y HN 0.701 nan 8.280 nan 0.000 0.492 116 Y N -0.292 119.896 120.300 -0.186 0.000 2.605 116 Y HA 0.584 5.134 4.550 -0.000 0.000 0.343 116 Y C -0.465 175.423 175.900 -0.020 0.000 1.036 116 Y CA -1.059 56.942 58.100 -0.164 0.000 1.065 116 Y CB 2.551 40.850 38.460 -0.268 0.000 1.288 116 Y HN 0.478 nan 8.280 nan 0.000 0.481 117 S N 1.591 117.185 115.700 -0.176 0.000 2.668 117 S HA 0.555 5.025 4.470 -0.000 0.000 0.277 117 S C -1.914 172.366 174.600 -0.534 0.000 1.170 117 S CA -0.533 57.547 58.200 -0.200 0.000 0.994 117 S CB 0.050 63.188 63.200 -0.103 0.000 1.051 117 S HN 0.417 nan 8.310 nan 0.000 0.484 118 F N 3.296 123.263 119.950 0.028 0.000 2.318 118 F HA 0.434 4.961 4.527 -0.000 0.000 0.356 118 F C 1.493 177.250 175.800 -0.072 0.000 1.109 118 F CA -0.298 57.682 58.000 -0.034 0.000 1.234 118 F CB 0.767 39.766 39.000 -0.001 0.000 1.545 118 F HN 0.903 nan 8.300 nan 0.000 0.534 119 G N 1.241 110.003 108.800 -0.063 0.000 2.421 119 G HA2 0.013 3.973 3.960 -0.000 0.000 0.300 119 G HA3 0.013 3.973 3.960 -0.000 0.000 0.300 119 G C 1.088 175.964 174.900 -0.041 0.000 0.974 119 G CA 0.701 45.754 45.100 -0.079 0.000 1.062 119 G HN 1.519 nan 8.290 nan 0.000 0.514 120 G N -2.020 106.761 108.800 -0.031 0.000 2.229 120 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.189 120 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.189 120 G C 0.192 175.122 174.900 0.050 0.000 1.000 120 G CA -0.022 45.071 45.100 -0.012 0.000 0.663 120 G HN 1.175 nan 8.290 nan 0.000 0.493 121 L N 2.239 123.539 121.223 0.127 0.000 2.294 121 L HA 0.594 4.934 4.340 -0.000 0.000 0.283 121 L C 0.708 177.753 176.870 0.292 0.000 1.015 121 L CA -0.782 54.185 54.840 0.212 0.000 0.831 121 L CB 1.287 43.498 42.059 0.253 0.000 1.217 121 L HN 0.036 nan 8.230 nan 0.000 0.420 122 L N 3.566 124.924 121.223 0.225 0.000 2.469 122 L HA 0.621 4.961 4.340 -0.000 0.000 0.253 122 L C 0.002 177.023 176.870 0.251 0.000 1.143 122 L CA -0.388 54.600 54.840 0.247 0.000 0.804 122 L CB 1.364 43.565 42.059 0.236 0.000 1.214 122 L HN 0.632 nan 8.230 nan 0.000 0.476 123 M N 0.831 120.565 119.600 0.222 0.000 2.605 123 M HA 0.386 4.866 4.480 -0.000 0.000 0.281 123 M C -2.008 174.296 176.300 0.007 0.000 1.166 123 M CA -0.581 54.791 55.300 0.119 0.000 0.875 123 M CB 2.630 35.328 32.600 0.164 0.000 1.732 123 M HN 0.620 nan 8.290 nan 0.000 0.504 124 R N 2.875 123.299 120.500 -0.126 0.000 2.564 124 R HA 0.755 5.095 4.340 -0.000 0.000 0.284 124 R C -2.433 173.692 176.300 -0.293 0.000 1.031 124 R CA -0.641 55.271 56.100 -0.313 0.000 0.904 124 R CB 2.184 32.273 30.300 -0.352 0.000 1.199 124 R HN 0.680 nan 8.270 nan 0.000 0.443 125 L N 2.245 123.259 121.223 -0.348 0.000 2.381 125 L HA 0.537 4.877 4.340 -0.000 0.000 0.268 125 L C -1.138 175.572 176.870 -0.266 0.000 0.997 125 L CA -0.254 54.409 54.840 -0.294 0.000 0.818 125 L CB 2.114 43.943 42.059 -0.384 0.000 1.310 125 L HN 0.713 nan 8.230 nan 0.000 0.416 126 E N 1.950 122.053 120.200 -0.161 0.000 2.256 126 E HA 0.712 5.062 4.350 -0.000 0.000 0.268 126 E C -0.625 175.928 176.600 -0.079 0.000 0.877 126 E CA -0.046 56.277 56.400 -0.129 0.000 0.757 126 E CB 1.856 31.502 29.700 -0.089 0.000 1.183 126 E HN 0.825 nan 8.360 nan 0.000 0.418 127 G N 2.530 111.266 108.800 -0.107 0.000 2.649 127 G HA2 0.044 4.004 3.960 -0.000 0.000 0.078 127 G HA3 0.044 4.004 3.960 -0.000 0.000 0.078 127 G C -0.343 174.492 174.900 -0.109 0.000 1.110 127 G CA 0.219 45.263 45.100 -0.094 0.000 1.269 127 G HN 0.507 nan 8.290 nan 0.000 0.581 128 N N -1.422 117.147 118.700 -0.217 0.000 2.180 128 N HA -0.060 4.680 4.740 -0.000 0.000 0.221 128 N C 0.315 175.809 175.510 -0.026 0.000 1.456 128 N CA 0.707 53.703 53.050 -0.090 0.000 1.302 128 N CB -0.098 38.403 38.487 0.022 0.000 1.068 128 N HN 0.606 nan 8.380 nan 0.000 0.681 129 Y N 0.457 120.804 120.300 0.078 0.000 2.555 129 Y HA 0.547 5.097 4.550 -0.000 0.000 0.259 129 Y C 0.437 176.397 175.900 0.100 0.000 1.179 129 Y CA -0.473 57.674 58.100 0.080 0.000 1.230 129 Y CB -0.074 38.428 38.460 0.070 0.000 1.146 129 Y HN -0.135 nan 8.280 nan 0.000 0.526 130 R N 0.651 121.160 120.500 0.016 0.000 3.351 130 R HA 0.219 4.559 4.340 -0.000 0.000 0.296 130 R C 0.584 176.949 176.300 0.108 0.000 1.427 130 R CA -0.147 56.018 56.100 0.107 0.000 1.257 130 R CB -0.865 29.468 30.300 0.055 0.000 1.378 130 R HN 0.284 nan 8.270 nan 0.000 0.610 131 N N 0.572 119.339 118.700 0.112 0.000 2.166 131 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 131 N C 0.667 176.236 175.510 0.098 0.000 1.019 131 N CA 1.260 54.369 53.050 0.098 0.000 0.856 131 N CB 0.231 38.770 38.487 0.087 0.000 0.993 131 N HN 0.338 nan 8.380 nan 0.000 0.426 132 L N 0.010 121.296 121.223 0.104 0.000 3.014 132 L HA 0.260 4.600 4.340 -0.000 0.000 0.263 132 L C 0.875 177.809 176.870 0.107 0.000 1.207 132 L CA -0.161 54.734 54.840 0.093 0.000 1.017 132 L CB 0.285 42.390 42.059 0.077 0.000 1.360 132 L HN -0.038 nan 8.230 nan 0.000 0.560 133 N N -0.619 118.160 118.700 0.131 0.000 2.742 133 N HA 0.066 4.806 4.740 -0.000 0.000 0.233 133 N C 0.529 176.131 175.510 0.154 0.000 1.033 133 N CA 0.217 53.355 53.050 0.147 0.000 0.993 133 N CB 0.373 38.972 38.487 0.187 0.000 1.544 133 N HN 0.097 nan 8.380 nan 0.000 0.459 134 N N 2.933 121.728 118.700 0.160 0.000 2.406 134 N HA 0.116 4.856 4.740 -0.000 0.000 0.269 134 N C 0.185 175.851 175.510 0.260 0.000 1.210 134 N CA 0.097 53.257 53.050 0.184 0.000 0.966 134 N CB 0.175 38.735 38.487 0.122 0.000 1.293 134 N HN 0.201 nan 8.380 nan 0.000 0.491 135 L N 2.328 123.687 121.223 0.227 0.000 2.394 135 L HA -0.008 4.332 4.340 -0.000 0.000 0.229 135 L C 1.639 178.691 176.870 0.305 0.000 1.225 135 L CA 0.412 55.370 54.840 0.198 0.000 0.829 135 L CB 0.348 42.498 42.059 0.152 0.000 1.195 135 L HN 0.381 nan 8.230 nan 0.000 0.548 136 K N -0.996 119.488 120.400 0.141 0.000 2.402 136 K HA 0.172 4.492 4.320 -0.000 0.000 0.203 136 K C 0.161 176.808 176.600 0.078 0.000 1.077 136 K CA -0.150 56.174 56.287 0.061 0.000 1.051 136 K CB 0.707 32.977 32.500 -0.383 0.000 0.907 136 K HN 0.476 nan 8.250 nan 0.000 0.554 137 Q N 1.318 121.172 119.800 0.091 0.000 2.631 137 Q HA -0.039 4.301 4.340 -0.000 0.000 0.210 137 Q C 1.109 177.163 176.000 0.092 0.000 1.094 137 Q CA 0.271 56.121 55.803 0.078 0.000 1.055 137 Q CB 0.606 29.400 28.738 0.093 0.000 1.261 137 Q HN 0.180 nan 8.270 nan 0.000 0.615 138 E N 0.878 121.129 120.200 0.086 0.000 2.016 138 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 138 E C -0.243 176.492 176.600 0.226 0.000 0.985 138 E CA 0.203 56.654 56.400 0.084 0.000 0.802 138 E CB 0.096 29.832 29.700 0.061 0.000 0.762 138 E HN 0.466 nan 8.360 nan 0.000 0.448 139 N N 0.867 119.742 118.700 0.291 0.000 2.131 139 N HA -0.038 4.702 4.740 -0.000 0.000 0.276 139 N C -0.820 174.899 175.510 0.348 0.000 1.295 139 N CA 1.327 54.589 53.050 0.355 0.000 0.818 139 N CB 0.959 39.589 38.487 0.239 0.000 1.049 139 N HN 0.361 nan 8.380 nan 0.000 0.484 140 A N 3.232 126.284 122.820 0.386 0.000 2.001 140 A HA 0.170 4.490 4.320 -0.000 0.000 0.259 140 A C -1.370 176.457 177.584 0.405 0.000 1.410 140 A CA -0.717 51.569 52.037 0.414 0.000 1.208 140 A CB -0.519 18.843 19.000 0.603 0.000 1.163 140 A HN 0.438 nan 8.150 nan 0.000 0.651 141 Y N 0.215 120.580 120.300 0.108 0.000 2.346 141 Y HA 0.532 5.082 4.550 -0.000 0.000 0.330 141 Y C 0.411 176.339 175.900 0.046 0.000 1.178 141 Y CA -0.165 57.985 58.100 0.082 0.000 1.331 141 Y CB 0.897 39.309 38.460 -0.081 0.000 1.253 141 Y HN 0.618 nan 8.280 nan 0.000 0.529 142 L N 3.927 125.224 121.223 0.124 0.000 2.334 142 L HA 0.721 5.061 4.340 -0.000 0.000 0.276 142 L C -1.594 175.140 176.870 -0.227 0.000 1.014 142 L CA -0.611 54.168 54.840 -0.102 0.000 0.815 142 L CB 1.256 43.150 42.059 -0.276 0.000 1.268 142 L HN 0.470 nan 8.230 nan 0.000 0.428 143 L N 5.140 126.183 121.223 -0.300 0.000 2.371 143 L HA 0.681 5.021 4.340 -0.000 0.000 0.262 143 L C -0.874 175.817 176.870 -0.299 0.000 1.006 143 L CA -0.333 54.245 54.840 -0.437 0.000 0.818 143 L CB 1.958 43.429 42.059 -0.980 0.000 1.354 143 L HN 0.405 nan 8.230 nan 0.000 0.415 144 I N 1.322 121.780 120.570 -0.186 0.000 2.752 144 I HA 0.646 4.816 4.170 -0.000 0.000 0.295 144 I C -0.932 175.251 176.117 0.110 0.000 1.219 144 I CA -0.686 60.577 61.300 -0.062 0.000 1.030 144 I CB 2.535 40.338 38.000 -0.330 0.000 1.259 144 I HN 0.722 nan 8.210 nan 0.000 0.423 145 R N 4.439 125.061 120.500 0.203 0.000 2.740 145 R HA 0.886 5.226 4.340 -0.000 0.000 0.273 145 R C -0.841 175.576 176.300 0.194 0.000 0.998 145 R CA -0.849 55.357 56.100 0.176 0.000 0.900 145 R CB 2.247 32.586 30.300 0.065 0.000 1.223 145 R HN 0.682 nan 8.270 nan 0.000 0.466 146 R N 0.000 120.617 120.500 0.194 0.000 2.786 146 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 146 R CA 0.000 56.208 56.100 0.179 0.000 0.921 146 R CB 0.000 30.369 30.300 0.116 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535