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 1y23_1_E DATA FIRST_RESID 5 DATA SEQUENCE ENCIFCKIIA GDIPSAKVYE DEHVLAFLDI SQVTKGHTLV IPKTHIENVY DATA SEQUENCE EFTDELAKQY FHAVPKIARA IRDEFEPIGL NTLNNNGEKA GQSVFHYHMH DATA SEQUENCE IIPRYGKGDG FGAVWKTHAD DYKPEDLQNI SSSIAKRLAS S 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.570 176.600 -0.050 0.000 1.382 5 E CA 0.000 56.360 56.400 -0.066 0.000 0.976 5 E CB 0.000 29.652 29.700 -0.079 0.000 0.812 6 N N 2.753 121.422 118.700 -0.051 0.000 2.376 6 N HA 0.172 4.912 4.740 0.000 0.000 0.249 6 N C -0.920 174.563 175.510 -0.046 0.000 1.140 6 N CA -0.211 52.814 53.050 -0.042 0.000 0.870 6 N CB 0.640 39.106 38.487 -0.036 0.000 1.124 6 N HN 0.305 nan 8.380 nan 0.000 0.505 7 C N 0.981 120.260 119.300 -0.034 0.000 2.239 7 C HA 0.331 4.791 4.460 0.000 0.000 0.325 7 C C 1.921 176.906 174.990 -0.010 0.000 1.231 7 C CA -0.748 58.270 59.018 0.001 0.000 1.652 7 C CB -1.211 26.604 27.740 0.125 0.000 2.284 7 C HN 0.536 nan 8.230 nan 0.000 0.499 8 I N 4.830 125.352 120.570 -0.079 0.000 2.361 8 I HA -0.079 4.091 4.170 0.000 0.000 0.251 8 I C 1.230 177.416 176.117 0.114 0.000 1.133 8 I CA 1.819 63.101 61.300 -0.030 0.000 1.413 8 I CB -0.108 37.849 38.000 -0.072 0.000 1.073 8 I HN 0.692 nan 8.210 nan 0.000 0.424 9 F N 0.382 120.276 119.950 -0.094 0.000 2.259 9 F HA -0.134 4.393 4.527 0.000 0.000 0.298 9 F C 2.691 178.406 175.800 -0.142 0.000 1.088 9 F CA 0.551 58.448 58.000 -0.171 0.000 1.358 9 F CB -1.714 37.065 39.000 -0.368 0.000 1.040 9 F HN 0.228 nan 8.300 nan 0.000 0.505 10 C N 0.223 119.619 119.300 0.159 0.000 2.435 10 C HA -0.104 4.356 4.460 0.000 0.000 0.279 10 C C 2.754 177.784 174.990 0.066 0.000 1.321 10 C CA 0.521 59.630 59.018 0.152 0.000 1.752 10 C CB -0.631 27.208 27.740 0.165 0.000 1.959 10 C HN 0.269 nan 8.230 nan 0.000 0.500 11 K N 0.892 121.312 120.400 0.033 0.000 2.057 11 K HA 0.023 4.343 4.320 0.000 0.000 0.206 11 K C 1.692 178.268 176.600 -0.040 0.000 1.050 11 K CA 1.268 57.551 56.287 -0.007 0.000 0.935 11 K CB -0.503 31.985 32.500 -0.021 0.000 0.715 11 K HN 0.524 nan 8.250 nan 0.000 0.439 12 I N 0.812 121.335 120.570 -0.079 0.000 2.315 12 I HA -0.212 3.958 4.170 0.000 0.000 0.248 12 I C 2.208 178.259 176.117 -0.110 0.000 1.117 12 I CA 0.861 62.052 61.300 -0.181 0.000 1.404 12 I CB -0.174 37.558 38.000 -0.447 0.000 1.071 12 I HN 0.035 nan 8.210 nan 0.000 0.419 13 I N 0.745 121.296 120.570 -0.032 0.000 2.315 13 I HA -0.230 3.940 4.170 0.000 0.000 0.248 13 I C 2.598 178.727 176.117 0.020 0.000 1.117 13 I CA 1.235 62.551 61.300 0.026 0.000 1.404 13 I CB -0.352 37.706 38.000 0.096 0.000 1.071 13 I HN 0.152 nan 8.210 nan 0.000 0.419 14 A N 0.108 122.937 122.820 0.014 0.000 2.169 14 A HA 0.227 4.547 4.320 0.000 0.000 0.212 14 A C 1.920 179.498 177.584 -0.010 0.000 1.153 14 A CA 0.951 52.993 52.037 0.009 0.000 0.756 14 A CB -0.501 18.506 19.000 0.012 0.000 0.813 14 A HN 0.566 nan 8.150 nan 0.000 0.471 15 G N -0.587 108.195 108.800 -0.029 0.000 2.141 15 G HA2 -0.251 3.709 3.960 0.000 0.000 0.242 15 G HA3 -0.251 3.709 3.960 0.000 0.000 0.242 15 G C 0.424 175.300 174.900 -0.040 0.000 0.982 15 G CA 0.581 45.657 45.100 -0.040 0.000 0.662 15 G HN 0.420 nan 8.290 nan 0.000 0.527 16 D N -0.030 120.348 120.400 -0.036 0.000 2.219 16 D HA 0.056 4.696 4.640 0.000 0.000 0.205 16 D C 1.624 177.898 176.300 -0.043 0.000 0.970 16 D CA 1.545 55.526 54.000 -0.032 0.000 0.851 16 D CB 0.226 41.011 40.800 -0.025 0.000 0.943 16 D HN 0.900 nan 8.370 nan 0.000 0.488 17 I N -2.619 117.914 120.570 -0.061 0.000 2.686 17 I HA 0.462 4.632 4.170 0.000 0.000 0.295 17 I C -2.815 173.242 176.117 -0.100 0.000 1.114 17 I CA -2.353 58.904 61.300 -0.072 0.000 1.038 17 I CB 2.859 40.815 38.000 -0.074 0.000 1.238 17 I HN -0.361 nan 8.210 nan 0.000 0.420 18 P HA 0.262 nan 4.420 nan 0.000 0.272 18 P C -0.682 176.531 177.300 -0.145 0.000 1.240 18 P CA -0.033 63.010 63.100 -0.095 0.000 0.791 18 P CB 1.229 32.892 31.700 -0.061 0.000 0.978 19 S N -1.484 114.134 115.700 -0.136 0.000 2.587 19 S HA 0.604 5.074 4.470 0.000 0.000 0.269 19 S C -1.193 173.375 174.600 -0.055 0.000 1.154 19 S CA -0.852 57.249 58.200 -0.164 0.000 0.824 19 S CB 0.857 63.816 63.200 -0.401 0.000 1.118 19 S HN 0.556 nan 8.310 nan 0.000 0.462 20 A N 1.836 124.662 122.820 0.011 0.000 2.774 20 A HA 0.507 4.827 4.320 0.000 0.000 0.326 20 A C 0.181 177.830 177.584 0.110 0.000 1.478 20 A CA -0.628 51.442 52.037 0.055 0.000 1.099 20 A CB -0.538 18.502 19.000 0.066 0.000 1.148 20 A HN 0.634 nan 8.150 nan 0.000 0.519 21 K N 1.004 121.456 120.400 0.086 0.000 2.350 21 K HA 0.230 4.550 4.320 0.000 0.000 0.279 21 K C 1.027 177.686 176.600 0.099 0.000 1.027 21 K CA 0.203 56.559 56.287 0.115 0.000 0.969 21 K CB 1.401 33.942 32.500 0.069 0.000 0.954 21 K HN 0.577 nan 8.250 nan 0.000 0.474 22 V N 0.879 120.864 119.914 0.118 0.000 3.484 22 V HA 0.257 4.377 4.120 0.000 0.000 0.252 22 V C -0.389 175.797 176.094 0.154 0.000 1.282 22 V CA 0.255 62.621 62.300 0.109 0.000 1.104 22 V CB -0.140 31.741 31.823 0.098 0.000 0.868 22 V HN 0.753 nan 8.190 nan 0.000 0.457 23 Y N 0.588 120.890 120.300 0.003 0.000 2.519 23 Y HA 0.721 5.271 4.550 -0.000 0.000 0.336 23 Y C -1.070 174.835 175.900 0.007 0.000 1.089 23 Y CA -0.505 57.589 58.100 -0.010 0.000 1.025 23 Y CB 1.829 40.260 38.460 -0.049 0.000 1.318 23 Y HN 0.368 nan 8.280 nan 0.000 0.452 24 E N 4.466 124.320 120.200 -0.576 0.000 2.388 24 E HA 0.295 4.645 4.350 0.000 0.000 0.289 24 E C -2.104 174.241 176.600 -0.425 0.000 0.944 24 E CA -0.579 55.649 56.400 -0.286 0.000 0.792 24 E CB 1.452 31.092 29.700 -0.100 0.000 1.239 24 E HN 0.756 nan 8.360 nan 0.000 0.412 25 D N 2.025 122.336 120.400 -0.148 0.000 2.989 25 D HA 0.089 4.729 4.640 0.000 0.000 0.284 25 D C 0.721 177.001 176.300 -0.034 0.000 1.212 25 D CA -0.464 53.490 54.000 -0.076 0.000 1.055 25 D CB 0.158 41.006 40.800 0.080 0.000 1.351 25 D HN 0.469 nan 8.370 nan 0.000 0.611 26 E N -1.527 118.613 120.200 -0.101 0.000 2.150 26 E HA -0.163 4.187 4.350 0.000 0.000 0.193 26 E C 0.859 177.247 176.600 -0.353 0.000 0.985 26 E CA 1.009 57.230 56.400 -0.297 0.000 0.814 26 E CB 0.059 29.452 29.700 -0.512 0.000 0.752 26 E HN 0.407 nan 8.360 nan 0.000 0.466 27 H N -1.583 117.593 119.070 0.176 0.000 2.986 27 H HA 0.260 4.816 4.556 -0.000 0.000 0.267 27 H C -0.310 175.171 175.328 0.255 0.000 1.072 27 H CA 0.058 56.229 56.048 0.204 0.000 1.202 27 H CB 1.226 31.120 29.762 0.221 0.000 1.535 27 H HN -0.059 nan 8.280 nan 0.000 0.522 28 V N 2.123 122.246 119.914 0.349 0.000 2.735 28 V HA 0.315 4.435 4.120 0.000 0.000 0.310 28 V C -0.809 175.464 176.094 0.300 0.000 1.061 28 V CA -0.891 61.615 62.300 0.343 0.000 0.913 28 V CB 2.944 34.938 31.823 0.285 0.000 1.005 28 V HN -0.013 nan 8.190 nan 0.000 0.428 29 L N 3.417 124.798 121.223 0.264 0.000 2.408 29 L HA 0.976 5.316 4.340 0.000 0.000 0.268 29 L C -0.311 176.648 176.870 0.149 0.000 0.986 29 L CA -0.331 54.648 54.840 0.233 0.000 0.820 29 L CB 1.753 43.947 42.059 0.225 0.000 1.303 29 L HN 0.872 nan 8.230 nan 0.000 0.411 30 A N 4.263 127.171 122.820 0.147 0.000 2.393 30 A HA 0.902 5.222 4.320 0.000 0.000 0.306 30 A C -1.448 176.143 177.584 0.012 0.000 1.050 30 A CA -0.374 51.613 52.037 -0.084 0.000 0.724 30 A CB 0.973 19.941 19.000 -0.053 0.000 1.248 30 A HN 0.759 nan 8.150 nan 0.000 0.424 31 F N -0.210 119.685 119.950 -0.091 0.000 2.686 31 F HA 0.712 5.239 4.527 0.000 0.000 0.311 31 F C -1.097 174.634 175.800 -0.115 0.000 1.128 31 F CA -1.422 56.524 58.000 -0.090 0.000 0.946 31 F CB 0.829 39.757 39.000 -0.120 0.000 1.336 31 F HN 0.433 nan 8.300 nan 0.000 0.457 32 L N 2.040 123.346 121.223 0.138 0.000 2.456 32 L HA 0.165 4.505 4.340 0.000 0.000 0.272 32 L C 0.129 177.012 176.870 0.021 0.000 1.189 32 L CA -0.035 54.821 54.840 0.027 0.000 0.846 32 L CB 0.176 42.269 42.059 0.057 0.000 1.111 32 L HN 0.627 nan 8.230 nan 0.000 0.475 33 D N 3.056 123.330 120.400 -0.211 0.000 2.325 33 D HA 0.121 4.761 4.640 0.000 0.000 0.251 33 D C 1.170 177.400 176.300 -0.117 0.000 1.196 33 D CA -0.134 53.709 54.000 -0.262 0.000 0.866 33 D CB 1.133 41.430 40.800 -0.838 0.000 1.101 33 D HN 0.388 nan 8.370 nan 0.000 0.476 34 I N 2.330 122.903 120.570 0.004 0.000 2.399 34 I HA -0.283 3.887 4.170 0.000 0.000 0.254 34 I C 2.219 178.360 176.117 0.039 0.000 1.146 34 I CA 0.535 61.851 61.300 0.028 0.000 1.412 34 I CB -0.105 37.918 38.000 0.038 0.000 1.076 34 I HN 0.285 nan 8.210 nan 0.000 0.432 35 S N -0.256 115.473 115.700 0.049 0.000 2.419 35 S HA -0.134 4.336 4.470 0.000 0.000 0.233 35 S C 0.670 175.359 174.600 0.147 0.000 1.016 35 S CA 0.490 58.753 58.200 0.104 0.000 0.974 35 S CB -0.148 63.145 63.200 0.153 0.000 0.786 35 S HN 0.434 nan 8.310 nan 0.000 0.492 36 Q N 0.270 120.168 119.800 0.163 0.000 2.429 36 Q HA -0.152 4.188 4.340 0.000 0.000 0.365 36 Q C 0.925 177.062 176.000 0.228 0.000 1.384 36 Q CA 0.174 56.105 55.803 0.214 0.000 1.089 36 Q CB -1.975 26.823 28.738 0.100 0.000 1.264 36 Q HN 0.345 nan 8.270 nan 0.000 0.342 37 V N -0.315 119.798 119.914 0.332 0.000 2.469 37 V HA -0.183 3.937 4.120 0.000 0.000 0.251 37 V C 1.339 177.475 176.094 0.070 0.000 1.064 37 V CA 2.457 64.828 62.300 0.117 0.000 1.066 37 V CB -0.186 31.607 31.823 -0.050 0.000 0.667 37 V HN 0.790 nan 8.190 nan 0.000 0.461 38 T N -3.080 111.518 114.554 0.073 0.000 2.900 38 T HA 0.386 4.736 4.350 0.000 0.000 0.303 38 T C -0.714 174.049 174.700 0.105 0.000 1.142 38 T CA -0.874 61.291 62.100 0.107 0.000 1.007 38 T CB 2.000 70.911 68.868 0.071 0.000 1.156 38 T HN 0.082 nan 8.240 nan 0.000 0.490 39 K N 0.610 121.056 120.400 0.077 0.000 2.419 39 K HA 0.398 4.718 4.320 0.000 0.000 0.282 39 K C 1.358 177.783 176.600 -0.290 0.000 1.056 39 K CA 1.378 57.578 56.287 -0.144 0.000 1.035 39 K CB -0.659 31.632 32.500 -0.348 0.000 0.921 39 K HN 1.218 nan 8.250 nan 0.000 0.472 40 G N 2.817 111.487 108.800 -0.216 0.000 2.179 40 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 40 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 40 G C -0.250 174.678 174.900 0.047 0.000 0.990 40 G CA 0.122 45.132 45.100 -0.150 0.000 0.646 40 G HN 0.866 nan 8.290 nan 0.000 0.517 41 H N 2.009 121.053 119.070 -0.045 0.000 3.216 41 H HA 0.463 5.019 4.556 0.000 0.000 0.283 41 H C 0.118 175.438 175.328 -0.013 0.000 0.921 41 H CA 1.683 57.723 56.048 -0.015 0.000 1.419 41 H CB -0.043 29.730 29.762 0.017 0.000 1.460 41 H HN 0.178 nan 8.280 nan 0.000 0.553 42 T N 6.468 121.133 114.554 0.184 0.000 2.908 42 T HA 0.491 4.841 4.350 0.000 0.000 0.290 42 T C -0.032 174.570 174.700 -0.162 0.000 1.034 42 T CA -0.814 61.249 62.100 -0.063 0.000 1.010 42 T CB 1.296 70.130 68.868 -0.057 0.000 1.068 42 T HN 0.439 nan 8.240 nan 0.000 0.481 43 L N 2.188 123.148 121.223 -0.438 0.000 2.322 43 L HA 0.687 5.027 4.340 0.000 0.000 0.281 43 L C -0.812 175.712 176.870 -0.576 0.000 1.014 43 L CA -1.013 53.483 54.840 -0.573 0.000 0.815 43 L CB 1.754 43.254 42.059 -0.932 0.000 1.247 43 L HN 0.325 nan 8.230 nan 0.000 0.421 44 V N 4.951 124.689 119.914 -0.294 0.000 2.378 44 V HA 0.532 4.652 4.120 0.000 0.000 0.288 44 V C -0.107 176.071 176.094 0.140 0.000 1.016 44 V CA -0.459 61.762 62.300 -0.133 0.000 0.840 44 V CB 1.602 33.354 31.823 -0.119 0.000 0.994 44 V HN 0.635 nan 8.190 nan 0.000 0.431 45 I N 3.545 124.217 120.570 0.170 0.000 2.934 45 I HA 0.830 5.000 4.170 0.000 0.000 0.306 45 I C -2.849 173.563 176.117 0.491 0.000 1.110 45 I CA -2.651 58.868 61.300 0.366 0.000 1.019 45 I CB 3.143 41.234 38.000 0.151 0.000 1.227 45 I HN 0.360 nan 8.210 nan 0.000 0.434 46 P HA 0.288 nan 4.420 nan 0.000 0.281 46 P C -0.678 176.866 177.300 0.406 0.000 1.249 46 P CA -0.457 62.894 63.100 0.418 0.000 0.810 46 P CB 1.818 33.624 31.700 0.177 0.000 1.008 47 K N -0.138 120.462 120.400 0.333 0.000 2.155 47 K HA 0.034 4.354 4.320 0.000 0.000 0.203 47 K C 0.701 177.478 176.600 0.296 0.000 1.052 47 K CA 1.036 57.500 56.287 0.296 0.000 0.948 47 K CB -0.389 32.245 32.500 0.224 0.000 0.728 47 K HN 0.502 nan 8.250 nan 0.000 0.448 48 T N 0.807 115.490 114.554 0.215 0.000 2.919 48 T HA -0.017 4.333 4.350 0.000 0.000 0.302 48 T C -0.310 174.425 174.700 0.058 0.000 1.031 48 T CA -0.068 62.114 62.100 0.136 0.000 1.127 48 T CB 0.546 69.446 68.868 0.053 0.000 0.952 48 T HN 0.168 nan 8.240 nan 0.000 0.540 49 H N 3.853 122.905 119.070 -0.031 0.000 3.067 49 H HA 0.412 4.968 4.556 0.000 0.000 0.265 49 H C -0.012 175.152 175.328 -0.273 0.000 1.234 49 H CA -0.616 55.301 56.048 -0.218 0.000 1.452 49 H CB -0.587 29.171 29.762 -0.007 0.000 1.527 49 H HN 0.477 nan 8.280 nan 0.000 0.486 50 I N 1.164 121.292 120.570 -0.735 0.000 2.433 50 I HA 0.348 4.518 4.170 0.000 0.000 0.292 50 I C 0.614 176.389 176.117 -0.570 0.000 1.001 50 I CA -0.809 60.172 61.300 -0.533 0.000 1.119 50 I CB 2.414 40.106 38.000 -0.513 0.000 1.289 50 I HN 0.452 nan 8.210 nan 0.000 0.438 51 E N 3.756 123.740 120.200 -0.360 0.000 2.150 51 E HA -0.105 4.245 4.350 0.000 0.000 0.193 51 E C -0.281 176.288 176.600 -0.051 0.000 0.985 51 E CA 1.127 57.416 56.400 -0.186 0.000 0.814 51 E CB -0.082 29.562 29.700 -0.093 0.000 0.752 51 E HN 0.902 nan 8.360 nan 0.000 0.466 52 N N -2.463 116.209 118.700 -0.046 0.000 3.277 52 N HA -0.003 4.737 4.740 0.000 0.000 0.278 52 N C 0.072 175.596 175.510 0.024 0.000 1.544 52 N CA -0.559 52.517 53.050 0.044 0.000 0.869 52 N CB 1.037 39.496 38.487 -0.046 0.000 1.584 52 N HN -0.164 nan 8.380 nan 0.000 0.564 53 V N -0.194 119.730 119.914 0.017 0.000 2.594 53 V HA -0.169 3.951 4.120 0.000 0.000 0.253 53 V C 1.017 177.089 176.094 -0.037 0.000 1.069 53 V CA 1.523 63.808 62.300 -0.025 0.000 1.082 53 V CB -1.017 30.748 31.823 -0.096 0.000 0.680 53 V HN 0.649 nan 8.190 nan 0.000 0.469 54 Y N 0.303 120.637 120.300 0.056 0.000 2.352 54 Y HA -0.045 4.505 4.550 0.000 0.000 0.292 54 Y C 2.342 178.235 175.900 -0.012 0.000 1.136 54 Y CA 1.140 59.249 58.100 0.016 0.000 1.227 54 Y CB -0.061 38.395 38.460 -0.007 0.000 0.991 54 Y HN 0.336 nan 8.280 nan 0.000 0.545 55 E N 0.035 120.270 120.200 0.059 0.000 2.445 55 E HA 0.015 4.365 4.350 0.000 0.000 0.189 55 E C -0.477 176.034 176.600 -0.148 0.000 1.069 55 E CA -0.184 56.183 56.400 -0.055 0.000 0.871 55 E CB -0.098 29.527 29.700 -0.126 0.000 0.991 55 E HN 0.287 nan 8.360 nan 0.000 0.481 56 F N 1.918 121.781 119.950 -0.145 0.000 2.418 56 F HA 0.028 4.555 4.527 0.000 0.000 0.341 56 F C 1.274 177.013 175.800 -0.101 0.000 1.120 56 F CA 0.067 57.959 58.000 -0.180 0.000 1.232 56 F CB 0.928 39.775 39.000 -0.255 0.000 1.175 56 F HN -0.188 nan 8.300 nan 0.000 0.569 57 T N -0.837 113.806 114.554 0.148 0.000 2.932 57 T HA 0.256 4.606 4.350 0.000 0.000 0.289 57 T C 0.584 175.350 174.700 0.110 0.000 1.039 57 T CA -0.954 61.196 62.100 0.084 0.000 1.024 57 T CB 1.572 70.459 68.868 0.031 0.000 1.090 57 T HN 0.466 nan 8.240 nan 0.000 0.496 58 D N 0.474 120.907 120.400 0.055 0.000 2.149 58 D HA -0.117 4.523 4.640 0.000 0.000 0.198 58 D C 1.740 178.068 176.300 0.047 0.000 0.990 58 D CA 1.425 55.446 54.000 0.035 0.000 0.839 58 D CB -0.041 40.767 40.800 0.013 0.000 0.948 58 D HN 0.786 nan 8.370 nan 0.000 0.460 59 E N 0.684 120.908 120.200 0.040 0.000 2.051 59 E HA -0.139 4.211 4.350 0.000 0.000 0.192 59 E C 1.995 178.621 176.600 0.042 0.000 0.991 59 E CA 0.508 56.922 56.400 0.024 0.000 0.799 59 E CB -0.512 29.191 29.700 0.004 0.000 0.748 59 E HN 0.149 nan 8.360 nan 0.000 0.449 60 L N 0.295 121.567 121.223 0.082 0.000 2.083 60 L HA -0.011 4.329 4.340 0.000 0.000 0.209 60 L C 2.205 179.273 176.870 0.329 0.000 1.083 60 L CA 2.126 57.053 54.840 0.144 0.000 0.752 60 L CB -1.048 41.054 42.059 0.072 0.000 0.899 60 L HN 0.208 nan 8.230 nan 0.000 0.433 61 A N -0.725 122.281 122.820 0.310 0.000 1.940 61 A HA -0.284 4.036 4.320 0.000 0.000 0.219 61 A C 2.464 180.145 177.584 0.162 0.000 1.176 61 A CA 2.033 54.139 52.037 0.115 0.000 0.631 61 A CB -0.626 18.317 19.000 -0.095 0.000 0.814 61 A HN 0.494 nan 8.150 nan 0.000 0.446 62 K N -0.357 120.118 120.400 0.126 0.000 2.097 62 K HA -0.175 4.145 4.320 0.000 0.000 0.205 62 K C 1.992 178.702 176.600 0.183 0.000 1.050 62 K CA 1.616 57.975 56.287 0.120 0.000 0.938 62 K CB -0.175 32.358 32.500 0.056 0.000 0.718 62 K HN 0.674 nan 8.250 nan 0.000 0.442 63 Q N -1.198 118.704 119.800 0.170 0.000 2.378 63 Q HA -0.130 4.210 4.340 0.000 0.000 0.205 63 Q C 1.306 177.567 176.000 0.435 0.000 0.954 63 Q CA 0.819 56.751 55.803 0.214 0.000 0.901 63 Q CB 0.047 28.711 28.738 -0.124 0.000 0.981 63 Q HN 0.381 nan 8.270 nan 0.000 0.483 64 Y N -0.273 120.198 120.300 0.286 0.000 2.259 64 Y HA -0.064 4.486 4.550 0.000 0.000 0.285 64 Y C 1.781 177.749 175.900 0.113 0.000 1.130 64 Y CA 0.402 58.649 58.100 0.245 0.000 1.144 64 Y CB -0.452 38.221 38.460 0.354 0.000 1.093 64 Y HN -0.016 nan 8.280 nan 0.000 0.507 65 F N 2.053 121.974 119.950 -0.049 0.000 2.147 65 F HA -0.328 4.199 4.527 -0.000 0.000 0.301 65 F C 2.951 178.587 175.800 -0.273 0.000 1.084 65 F CA 2.349 60.224 58.000 -0.210 0.000 1.268 65 F CB -0.780 38.204 39.000 -0.026 0.000 1.009 65 F HN 0.516 nan 8.300 nan 0.000 0.486 66 H N -0.874 118.081 119.070 -0.192 0.000 2.457 66 H HA -0.076 4.480 4.556 0.000 0.000 0.297 66 H C 1.956 177.062 175.328 -0.371 0.000 1.092 66 H CA 1.339 57.245 56.048 -0.237 0.000 1.309 66 H CB -0.990 28.732 29.762 -0.067 0.000 1.382 66 H HN 0.331 nan 8.280 nan 0.000 0.535 67 A N 1.381 123.415 122.820 -1.311 0.000 2.014 67 A HA 0.034 4.354 4.320 0.000 0.000 0.218 67 A C 2.795 179.847 177.584 -0.887 0.000 1.163 67 A CA 0.978 52.313 52.037 -1.170 0.000 0.652 67 A CB -0.627 17.629 19.000 -1.241 0.000 0.808 67 A HN 0.283 nan 8.150 nan 0.000 0.449 68 V N 0.571 119.968 119.914 -0.862 0.000 2.261 68 V HA -0.164 3.956 4.120 0.000 0.000 0.246 68 V C -0.055 175.733 176.094 -0.510 0.000 1.047 68 V CA 2.533 64.430 62.300 -0.672 0.000 1.015 68 V CB -1.522 29.866 31.823 -0.725 0.000 0.642 68 V HN 0.360 nan 8.190 nan 0.000 0.446 69 P HA -0.152 nan 4.420 nan 0.000 0.216 69 P C 1.579 178.740 177.300 -0.232 0.000 1.150 69 P CA 1.443 64.354 63.100 -0.316 0.000 0.837 69 P CB -0.040 31.493 31.700 -0.278 0.000 0.786 70 K N -0.716 119.525 120.400 -0.265 0.000 2.026 70 K HA -0.078 4.242 4.320 0.000 0.000 0.208 70 K C 2.073 178.573 176.600 -0.166 0.000 1.048 70 K CA 1.248 57.427 56.287 -0.179 0.000 0.929 70 K CB -0.580 31.821 32.500 -0.166 0.000 0.713 70 K HN 0.155 nan 8.250 nan 0.000 0.439 71 I N 0.934 121.343 120.570 -0.269 0.000 2.252 71 I HA -0.247 3.923 4.170 0.000 0.000 0.245 71 I C 2.530 178.577 176.117 -0.117 0.000 1.102 71 I CA 0.944 62.127 61.300 -0.195 0.000 1.385 71 I CB -0.420 37.404 38.000 -0.294 0.000 1.064 71 I HN 0.155 nan 8.210 nan 0.000 0.414 72 A N 1.057 123.791 122.820 -0.144 0.000 1.877 72 A HA -0.209 4.111 4.320 0.000 0.000 0.216 72 A C 2.417 179.970 177.584 -0.052 0.000 1.186 72 A CA 1.488 53.470 52.037 -0.091 0.000 0.620 72 A CB -0.621 18.312 19.000 -0.111 0.000 0.822 72 A HN 0.288 nan 8.150 nan 0.000 0.443 73 R N -0.636 119.826 120.500 -0.064 0.000 2.105 73 R HA -0.146 4.194 4.340 0.000 0.000 0.239 73 R C 2.445 178.737 176.300 -0.012 0.000 1.135 73 R CA 1.248 57.327 56.100 -0.035 0.000 0.967 73 R CB -0.489 29.787 30.300 -0.041 0.000 0.861 73 R HN 0.543 nan 8.270 nan 0.000 0.442 74 A N 1.088 123.901 122.820 -0.012 0.000 1.902 74 A HA -0.126 4.194 4.320 0.000 0.000 0.217 74 A C 2.121 179.730 177.584 0.041 0.000 1.181 74 A CA 1.158 53.201 52.037 0.010 0.000 0.623 74 A CB -0.381 18.631 19.000 0.020 0.000 0.818 74 A HN 0.184 nan 8.150 nan 0.000 0.443 75 I N -1.119 119.494 120.570 0.072 0.000 2.353 75 I HA -0.197 3.973 4.170 0.000 0.000 0.248 75 I C 2.693 178.926 176.117 0.193 0.000 1.119 75 I CA 1.342 62.750 61.300 0.180 0.000 1.417 75 I CB -0.303 37.784 38.000 0.145 0.000 1.078 75 I HN 0.378 nan 8.210 nan 0.000 0.421 76 R N 1.146 121.700 120.500 0.091 0.000 2.075 76 R HA -0.188 4.152 4.340 0.000 0.000 0.232 76 R C 1.684 178.024 176.300 0.067 0.000 1.126 76 R CA 1.962 58.107 56.100 0.076 0.000 0.963 76 R CB -0.182 30.133 30.300 0.024 0.000 0.858 76 R HN 0.282 nan 8.270 nan 0.000 0.435 77 D N 0.183 120.599 120.400 0.027 0.000 2.178 77 D HA -0.156 4.484 4.640 0.000 0.000 0.202 77 D C 1.750 178.022 176.300 -0.048 0.000 0.974 77 D CA 1.093 55.089 54.000 -0.005 0.000 0.841 77 D CB -0.063 40.726 40.800 -0.017 0.000 0.953 77 D HN 0.312 nan 8.370 nan 0.000 0.478 78 E N -0.095 120.048 120.200 -0.095 0.000 2.033 78 E HA -0.057 4.293 4.350 0.000 0.000 0.189 78 E C 1.339 177.690 176.600 -0.416 0.000 0.979 78 E CA 0.978 57.182 56.400 -0.327 0.000 0.802 78 E CB -0.286 29.097 29.700 -0.529 0.000 0.763 78 E HN 0.274 nan 8.360 nan 0.000 0.449 79 F N 0.854 120.854 119.950 0.083 0.000 2.721 79 F HA 0.317 4.844 4.527 0.000 0.000 0.301 79 F C -0.102 175.795 175.800 0.162 0.000 1.096 79 F CA 0.128 58.207 58.000 0.131 0.000 1.308 79 F CB 0.149 39.293 39.000 0.239 0.000 1.086 79 F HN -0.136 nan 8.300 nan 0.000 0.587 80 E N 1.244 121.590 120.200 0.243 0.000 2.222 80 E HA -0.184 4.166 4.350 0.000 0.000 0.189 80 E C -2.400 174.326 176.600 0.210 0.000 1.415 80 E CA -0.259 56.242 56.400 0.168 0.000 0.689 80 E CB -1.577 28.191 29.700 0.112 0.000 1.107 80 E HN 0.248 nan 8.360 nan 0.000 0.350 81 P HA 0.086 nan 4.420 nan 0.000 0.276 81 P C 0.950 178.250 177.300 0.001 0.000 1.252 81 P CA -0.225 62.893 63.100 0.030 0.000 0.802 81 P CB 0.553 32.109 31.700 -0.241 0.000 1.035 82 I N -3.189 117.363 120.570 -0.029 0.000 3.684 82 I HA 0.417 4.587 4.170 0.000 0.000 0.304 82 I C 0.613 176.698 176.117 -0.054 0.000 1.278 82 I CA 0.014 61.303 61.300 -0.018 0.000 1.272 82 I CB -0.236 37.765 38.000 0.002 0.000 1.029 82 I HN 0.373 nan 8.210 nan 0.000 0.458 83 G N 1.125 109.865 108.800 -0.099 0.000 2.506 83 G HA2 0.592 4.552 3.960 0.000 0.000 0.292 83 G HA3 0.592 4.552 3.960 0.000 0.000 0.292 83 G C -2.146 172.677 174.900 -0.127 0.000 1.425 83 G CA -0.627 44.416 45.100 -0.096 0.000 0.788 83 G HN 0.170 nan 8.290 nan 0.000 0.490 84 L N -0.080 121.086 121.223 -0.095 0.000 2.549 84 L HA 0.645 4.985 4.340 0.000 0.000 0.259 84 L C -1.655 175.170 176.870 -0.076 0.000 0.934 84 L CA -0.801 53.978 54.840 -0.101 0.000 0.865 84 L CB 2.318 44.324 42.059 -0.088 0.000 1.352 84 L HN 0.691 nan 8.230 nan 0.000 0.410 85 N N 0.625 119.268 118.700 -0.095 0.000 2.292 85 N HA 0.792 5.532 4.740 0.000 0.000 0.303 85 N C -1.449 173.984 175.510 -0.128 0.000 1.140 85 N CA -0.582 52.409 53.050 -0.099 0.000 0.788 85 N CB 2.261 40.676 38.487 -0.120 0.000 1.361 85 N HN 0.572 nan 8.380 nan 0.000 0.489 86 T N -1.162 113.340 114.554 -0.087 0.000 2.841 86 T HA 0.689 5.039 4.350 0.000 0.000 0.285 86 T C -1.180 173.488 174.700 -0.054 0.000 0.991 86 T CA -0.733 61.337 62.100 -0.050 0.000 0.966 86 T CB 0.709 69.586 68.868 0.015 0.000 0.962 86 T HN 0.363 nan 8.240 nan 0.000 0.438 87 L N 2.898 124.088 121.223 -0.055 0.000 2.436 87 L HA 0.638 4.978 4.340 0.000 0.000 0.268 87 L C -1.116 175.767 176.870 0.022 0.000 0.974 87 L CA -0.557 54.251 54.840 -0.053 0.000 0.826 87 L CB 2.078 44.000 42.059 -0.229 0.000 1.291 87 L HN 0.944 nan 8.230 nan 0.000 0.406 88 N N 3.362 122.055 118.700 -0.012 0.000 2.342 88 N HA 0.445 5.186 4.740 0.000 0.000 0.293 88 N C -1.554 173.906 175.510 -0.082 0.000 1.026 88 N CA -0.617 52.364 53.050 -0.115 0.000 0.857 88 N CB 1.103 39.550 38.487 -0.066 0.000 1.256 88 N HN 0.669 nan 8.380 nan 0.000 0.484 89 N N 2.500 121.116 118.700 -0.140 0.000 2.407 89 N HA 0.300 5.040 4.740 0.000 0.000 0.277 89 N C -1.418 174.065 175.510 -0.045 0.000 0.995 89 N CA -0.473 52.555 53.050 -0.037 0.000 0.903 89 N CB 1.240 39.758 38.487 0.052 0.000 1.218 89 N HN 0.551 nan 8.380 nan 0.000 0.487 90 N N 1.148 119.839 118.700 -0.014 0.000 2.479 90 N HA 0.520 5.260 4.740 0.000 0.000 0.261 90 N C 0.078 175.619 175.510 0.051 0.000 0.979 90 N CA -0.381 52.658 53.050 -0.018 0.000 0.930 90 N CB 2.034 40.434 38.487 -0.145 0.000 1.172 90 N HN 0.763 nan 8.380 nan 0.000 0.499 91 G N 1.225 110.064 108.800 0.066 0.000 2.911 91 G HA2 -0.185 3.775 3.960 0.000 0.000 0.686 91 G HA3 -0.185 3.775 3.960 0.000 0.000 0.686 91 G C 0.567 175.570 174.900 0.171 0.000 1.136 91 G CA -0.367 44.779 45.100 0.077 0.000 0.764 91 G HN 0.589 nan 8.290 nan 0.000 0.626 92 E N 0.802 121.147 120.200 0.242 0.000 2.086 92 E HA -0.254 4.096 4.350 0.000 0.000 0.200 92 E C 1.935 178.626 176.600 0.153 0.000 1.012 92 E CA 1.610 58.159 56.400 0.248 0.000 0.812 92 E CB -0.108 29.740 29.700 0.247 0.000 0.743 92 E HN 0.423 nan 8.360 nan 0.000 0.453 93 K N -0.413 120.058 120.400 0.119 0.000 2.515 93 K HA -0.035 4.285 4.320 0.000 0.000 0.196 93 K C 1.250 177.902 176.600 0.087 0.000 1.038 93 K CA 0.834 57.175 56.287 0.090 0.000 0.967 93 K CB 0.201 32.744 32.500 0.072 0.000 0.780 93 K HN 0.212 nan 8.250 nan 0.000 0.483 94 A N -0.266 122.613 122.820 0.098 0.000 2.430 94 A HA 0.430 4.750 4.320 0.000 0.000 0.243 94 A C 1.132 178.775 177.584 0.098 0.000 1.254 94 A CA 0.526 52.616 52.037 0.089 0.000 0.914 94 A CB 0.200 19.248 19.000 0.080 0.000 0.998 94 A HN 0.278 nan 8.150 nan 0.000 0.515 95 G N -0.740 108.128 108.800 0.114 0.000 2.159 95 G HA2 -0.234 3.726 3.960 0.000 0.000 0.227 95 G HA3 -0.234 3.726 3.960 0.000 0.000 0.227 95 G C 0.113 175.114 174.900 0.169 0.000 0.986 95 G CA 0.218 45.393 45.100 0.125 0.000 0.651 95 G HN 0.794 nan 8.290 nan 0.000 0.523 96 Q N 0.596 120.515 119.800 0.198 0.000 2.294 96 Q HA 0.670 5.010 4.340 0.000 0.000 0.257 96 Q C 1.005 177.151 176.000 0.244 0.000 0.955 96 Q CA 0.246 56.213 55.803 0.273 0.000 0.936 96 Q CB 0.754 29.678 28.738 0.311 0.000 1.188 96 Q HN 0.150 nan 8.270 nan 0.000 0.420 97 S N 2.497 118.289 115.700 0.153 0.000 2.506 97 S HA 0.155 4.625 4.470 0.000 0.000 0.219 97 S C -0.128 174.337 174.600 -0.225 0.000 1.031 97 S CA -0.205 57.974 58.200 -0.035 0.000 0.911 97 S CB 0.893 64.085 63.200 -0.012 0.000 0.812 97 S HN 0.464 nan 8.310 nan 0.000 0.497 98 V N 3.327 123.156 119.914 -0.141 0.000 2.378 98 V HA 0.383 4.503 4.120 0.000 0.000 0.288 98 V C -0.920 175.215 176.094 0.069 0.000 1.016 98 V CA -0.626 61.494 62.300 -0.299 0.000 0.840 98 V CB 0.979 32.332 31.823 -0.783 0.000 0.994 98 V HN 0.290 nan 8.190 nan 0.000 0.431 99 F N 4.320 124.279 119.950 0.015 0.000 2.705 99 F HA 0.319 4.846 4.527 -0.000 0.000 0.355 99 F C 0.614 176.465 175.800 0.085 0.000 1.172 99 F CA -0.246 57.800 58.000 0.076 0.000 1.332 99 F CB -1.170 37.880 39.000 0.083 0.000 1.621 99 F HN 0.577 nan 8.300 nan 0.000 0.605 100 H N -0.833 118.345 119.070 0.181 0.000 2.934 100 H HA 0.222 4.778 4.556 -0.000 0.000 0.340 100 H C -0.808 174.697 175.328 0.295 0.000 1.008 100 H CA -0.982 55.125 56.048 0.098 0.000 1.317 100 H CB 0.910 30.797 29.762 0.208 0.000 1.670 100 H HN 0.146 nan 8.280 nan 0.000 0.516 101 Y N 6.689 127.056 120.300 0.112 0.000 2.904 101 Y HA 0.058 4.608 4.550 0.000 0.000 0.336 101 Y C -0.434 175.705 175.900 0.399 0.000 1.263 101 Y CA 0.971 59.151 58.100 0.134 0.000 1.547 101 Y CB 0.166 38.536 38.460 -0.151 0.000 1.272 101 Y HN 0.689 nan 8.280 nan 0.000 0.596 102 H N 4.951 123.611 119.070 -0.683 0.000 3.085 102 H HA 0.358 4.914 4.556 0.000 0.000 0.356 102 H C -2.032 172.965 175.328 -0.551 0.000 1.178 102 H CA -1.287 54.522 56.048 -0.398 0.000 1.214 102 H CB 0.759 30.477 29.762 -0.073 0.000 1.881 102 H HN 0.718 nan 8.280 nan 0.000 0.538 103 M N 2.618 122.087 119.600 -0.218 0.000 2.205 103 M HA 0.303 4.783 4.480 0.000 0.000 0.344 103 M C -1.388 174.852 176.300 -0.099 0.000 1.085 103 M CA -0.070 55.169 55.300 -0.102 0.000 1.001 103 M CB 0.696 33.405 32.600 0.181 0.000 1.626 103 M HN 0.685 nan 8.290 nan 0.000 0.442 104 H N 4.706 123.751 119.070 -0.040 0.000 2.580 104 H HA 0.458 5.014 4.556 -0.000 0.000 0.322 104 H C -0.838 174.453 175.328 -0.062 0.000 1.082 104 H CA 0.028 56.081 56.048 0.008 0.000 1.383 104 H CB 0.695 30.444 29.762 -0.023 0.000 1.450 104 H HN 0.504 nan 8.280 nan 0.000 0.505 105 I N 5.714 126.333 120.570 0.081 0.000 2.354 105 I HA 0.211 4.381 4.170 0.000 0.000 0.286 105 I C -0.263 175.848 176.117 -0.010 0.000 1.007 105 I CA -0.348 60.947 61.300 -0.009 0.000 1.167 105 I CB 0.469 38.446 38.000 -0.038 0.000 1.320 105 I HN 0.556 nan 8.210 nan 0.000 0.458 106 I N 8.539 129.030 120.570 -0.132 0.000 2.405 106 I HA 0.288 4.458 4.170 0.000 0.000 0.280 106 I C -2.241 173.765 176.117 -0.185 0.000 1.027 106 I CA -1.777 59.397 61.300 -0.211 0.000 1.161 106 I CB 2.002 39.756 38.000 -0.410 0.000 1.300 106 I HN 0.237 nan 8.210 nan 0.000 0.463 107 P HA 0.179 nan 4.420 nan 0.000 0.275 107 P C -0.926 176.074 177.300 -0.499 0.000 1.228 107 P CA -0.416 62.492 63.100 -0.319 0.000 0.786 107 P CB 0.926 32.441 31.700 -0.308 0.000 0.927 108 R N 2.431 122.624 120.500 -0.511 0.000 2.445 108 R HA 0.295 4.635 4.340 0.000 0.000 0.308 108 R C 0.065 176.025 176.300 -0.566 0.000 0.961 108 R CA -0.539 55.311 56.100 -0.417 0.000 0.862 108 R CB 0.768 30.963 30.300 -0.175 0.000 1.144 108 R HN 0.592 nan 8.270 nan 0.000 0.447 109 Y N -0.221 120.074 120.300 -0.008 0.000 2.430 109 Y HA 0.267 4.817 4.550 -0.000 0.000 0.248 109 Y C 1.507 177.404 175.900 -0.006 0.000 1.108 109 Y CA 0.419 58.517 58.100 -0.004 0.000 1.264 109 Y CB 1.091 39.545 38.460 -0.009 0.000 1.172 109 Y HN 0.936 nan 8.280 nan 0.000 0.520 110 G N 0.860 109.707 108.800 0.077 0.000 2.408 110 G HA2 -0.232 3.728 3.960 0.000 0.000 0.204 110 G HA3 -0.232 3.728 3.960 0.000 0.000 0.204 110 G C -0.834 174.089 174.900 0.039 0.000 1.186 110 G CA -0.816 44.309 45.100 0.042 0.000 1.139 110 G HN 0.073 nan 8.290 nan 0.000 0.563 111 K N 1.502 121.919 120.400 0.028 0.000 2.504 111 K HA 0.356 4.676 4.320 0.000 0.000 0.278 111 K C 1.440 178.059 176.600 0.031 0.000 1.025 111 K CA 1.969 58.267 56.287 0.017 0.000 1.093 111 K CB -0.375 32.133 32.500 0.013 0.000 0.873 111 K HN 2.334 nan 8.250 nan 0.000 0.483 112 G N 3.216 112.029 108.800 0.022 0.000 2.238 112 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 112 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 112 G C -0.443 174.482 174.900 0.043 0.000 0.996 112 G CA -0.077 45.041 45.100 0.030 0.000 0.632 112 G HN 0.715 nan 8.290 nan 0.000 0.503 113 D N 0.796 121.225 120.400 0.048 0.000 2.525 113 D HA 0.371 5.011 4.640 0.000 0.000 0.235 113 D C 1.552 177.871 176.300 0.033 0.000 1.137 113 D CA 0.975 55.008 54.000 0.055 0.000 0.868 113 D CB 0.999 41.815 40.800 0.026 0.000 1.180 113 D HN 0.328 nan 8.370 nan 0.000 0.465 114 G N 1.366 110.200 108.800 0.056 0.000 2.813 114 G HA2 -0.040 3.920 3.960 0.000 0.000 0.209 114 G HA3 -0.040 3.920 3.960 0.000 0.000 0.209 114 G C 0.190 175.136 174.900 0.076 0.000 1.150 114 G CA -0.025 45.107 45.100 0.054 0.000 0.785 114 G HN 0.386 nan 8.290 nan 0.000 0.535 115 F N 0.821 120.724 119.950 -0.078 0.000 2.495 115 F HA 0.718 5.245 4.527 -0.000 0.000 0.327 115 F C -0.006 175.748 175.800 -0.077 0.000 1.103 115 F CA -1.111 56.830 58.000 -0.098 0.000 0.949 115 F CB 2.036 40.938 39.000 -0.163 0.000 1.142 115 F HN 0.065 nan 8.300 nan 0.000 0.457 116 G N 2.928 110.978 108.800 -1.250 0.000 2.720 116 G HA2 0.658 4.618 3.960 0.000 0.000 0.295 116 G HA3 0.658 4.618 3.960 0.000 0.000 0.295 116 G C -2.263 172.045 174.900 -0.986 0.000 1.437 116 G CA -0.581 43.928 45.100 -0.985 0.000 0.886 116 G HN 0.966 nan 8.290 nan 0.000 0.509 117 A N 0.729 123.183 122.820 -0.610 0.000 2.288 117 A HA 0.719 5.039 4.320 0.000 0.000 0.320 117 A C -0.086 177.482 177.584 -0.027 0.000 1.217 117 A CA -0.513 51.383 52.037 -0.236 0.000 0.840 117 A CB 1.377 20.332 19.000 -0.076 0.000 1.179 117 A HN 1.080 nan 8.150 nan 0.000 0.504 118 V N 3.397 123.346 119.914 0.059 0.000 2.530 118 V HA 0.181 4.301 4.120 0.000 0.000 0.282 118 V C -0.340 175.917 176.094 0.271 0.000 1.048 118 V CA 0.081 62.443 62.300 0.103 0.000 0.997 118 V CB 0.646 32.505 31.823 0.061 0.000 0.987 118 V HN 0.849 nan 8.190 nan 0.000 0.477 119 W N 6.257 127.528 121.300 -0.048 0.000 2.591 119 W HA 0.463 5.123 4.660 0.000 0.000 0.311 119 W C -0.794 175.685 176.519 -0.066 0.000 1.003 119 W CA -0.920 56.398 57.345 -0.045 0.000 1.332 119 W CB 1.563 30.994 29.460 -0.047 0.000 1.272 119 W HN 0.482 nan 8.180 nan 0.000 0.412 120 K N 3.409 123.695 120.400 -0.191 0.000 2.367 120 K HA 0.288 4.608 4.320 0.000 0.000 0.263 120 K C 0.474 176.710 176.600 -0.606 0.000 1.000 120 K CA -0.306 55.816 56.287 -0.276 0.000 0.891 120 K CB 1.961 34.356 32.500 -0.175 0.000 1.117 120 K HN 0.261 nan 8.250 nan 0.000 0.443 121 T N -0.795 113.449 114.554 -0.516 0.000 2.849 121 T HA 0.251 4.601 4.350 0.000 0.000 0.284 121 T C 0.451 174.729 174.700 -0.703 0.000 1.004 121 T CA -0.472 61.329 62.100 -0.498 0.000 1.021 121 T CB 0.777 69.532 68.868 -0.189 0.000 1.013 121 T HN 0.599 nan 8.240 nan 0.000 0.527 122 H N -0.467 118.595 119.070 -0.014 0.000 3.038 122 H HA 0.416 4.972 4.556 0.000 0.000 0.238 122 H C 1.665 177.089 175.328 0.161 0.000 1.246 122 H CA 0.013 56.108 56.048 0.079 0.000 0.966 122 H CB -0.174 29.671 29.762 0.139 0.000 2.394 122 H HN 0.787 nan 8.280 nan 0.000 0.633 123 A N 1.126 124.028 122.820 0.138 0.000 1.915 123 A HA -0.239 4.081 4.320 0.000 0.000 0.220 123 A C 1.848 179.542 177.584 0.184 0.000 1.198 123 A CA 2.161 54.271 52.037 0.123 0.000 0.647 123 A CB -0.186 18.843 19.000 0.049 0.000 0.825 123 A HN 0.224 nan 8.150 nan 0.000 0.456 124 D N 0.081 120.562 120.400 0.136 0.000 2.309 124 D HA -0.084 4.556 4.640 0.000 0.000 0.212 124 D C 0.782 177.144 176.300 0.102 0.000 0.968 124 D CA 1.034 55.096 54.000 0.104 0.000 0.882 124 D CB -0.357 40.482 40.800 0.066 0.000 0.918 124 D HN 0.462 nan 8.370 nan 0.000 0.503 125 D N -0.572 119.916 120.400 0.146 0.000 2.347 125 D HA -0.069 4.571 4.640 0.000 0.000 0.215 125 D C 0.023 176.219 176.300 -0.172 0.000 0.976 125 D CA 0.458 54.439 54.000 -0.031 0.000 0.884 125 D CB 0.114 40.840 40.800 -0.124 0.000 0.915 125 D HN 0.290 nan 8.370 nan 0.000 0.526 126 Y N 0.869 121.176 120.300 0.012 0.000 2.352 126 Y HA 0.321 4.871 4.550 0.000 0.000 0.339 126 Y C 0.967 176.870 175.900 0.005 0.000 0.992 126 Y CA -0.786 57.318 58.100 0.005 0.000 1.100 126 Y CB 1.392 39.856 38.460 0.006 0.000 1.192 126 Y HN -0.446 nan 8.280 nan 0.000 0.458 127 K N 4.140 124.614 120.400 0.123 0.000 2.177 127 K HA 0.302 4.622 4.320 0.000 0.000 0.238 127 K C -1.804 174.847 176.600 0.085 0.000 1.015 127 K CA -1.840 54.493 56.287 0.078 0.000 0.922 127 K CB 0.786 33.307 32.500 0.036 0.000 1.127 127 K HN 0.286 nan 8.250 nan 0.000 0.469 128 P HA -0.150 nan 4.420 nan 0.000 0.217 128 P C 0.390 177.716 177.300 0.042 0.000 1.150 128 P CA 1.587 64.713 63.100 0.044 0.000 0.832 128 P CB 0.323 32.041 31.700 0.030 0.000 0.787 129 E N -0.234 119.988 120.200 0.037 0.000 2.208 129 E HA -0.109 4.241 4.350 0.000 0.000 0.193 129 E C 1.825 178.451 176.600 0.043 0.000 0.988 129 E CA 0.874 57.293 56.400 0.031 0.000 0.828 129 E CB -0.538 29.173 29.700 0.020 0.000 0.763 129 E HN 0.270 nan 8.360 nan 0.000 0.478 130 D N 0.421 120.859 120.400 0.064 0.000 2.084 130 D HA -0.114 4.526 4.640 0.000 0.000 0.196 130 D C 2.021 178.393 176.300 0.120 0.000 0.985 130 D CA 0.821 54.877 54.000 0.094 0.000 0.826 130 D CB -0.227 40.648 40.800 0.124 0.000 0.978 130 D HN 0.170 nan 8.370 nan 0.000 0.456 131 L N 0.451 121.747 121.223 0.123 0.000 2.042 131 L HA -0.237 4.103 4.340 0.000 0.000 0.210 131 L C 2.591 179.484 176.870 0.038 0.000 1.076 131 L CA 1.068 55.949 54.840 0.067 0.000 0.749 131 L CB -0.351 41.726 42.059 0.030 0.000 0.893 131 L HN -0.009 nan 8.230 nan 0.000 0.432 132 Q N 0.147 119.968 119.800 0.035 0.000 2.084 132 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 132 Q C 2.045 178.058 176.000 0.022 0.000 0.978 132 Q CA 1.564 57.380 55.803 0.022 0.000 0.844 132 Q CB -0.104 28.645 28.738 0.019 0.000 0.898 132 Q HN 0.411 nan 8.270 nan 0.000 0.426 133 N N -0.437 118.280 118.700 0.029 0.000 2.188 133 N HA -0.072 4.668 4.740 0.000 0.000 0.184 133 N C 1.702 177.228 175.510 0.027 0.000 1.018 133 N CA 1.011 54.075 53.050 0.024 0.000 0.858 133 N CB -0.085 38.416 38.487 0.024 0.000 0.989 133 N HN 0.321 nan 8.380 nan 0.000 0.426 134 I N 0.932 121.526 120.570 0.040 0.000 2.202 134 I HA -0.230 3.940 4.170 0.000 0.000 0.242 134 I C 2.367 178.496 176.117 0.019 0.000 1.091 134 I CA 1.071 62.395 61.300 0.040 0.000 1.368 134 I CB -0.359 37.680 38.000 0.065 0.000 1.058 134 I HN 0.148 nan 8.210 nan 0.000 0.410 135 S N -0.384 115.324 115.700 0.012 0.000 2.368 135 S HA -0.210 4.261 4.470 0.000 0.000 0.225 135 S C 2.156 176.758 174.600 0.004 0.000 1.030 135 S CA 1.524 59.726 58.200 0.003 0.000 0.999 135 S CB -0.669 62.530 63.200 -0.001 0.000 0.844 135 S HN 0.408 nan 8.310 nan 0.000 0.459 136 S N 1.553 117.257 115.700 0.007 0.000 2.368 136 S HA -0.102 4.368 4.470 0.000 0.000 0.225 136 S C 2.091 176.693 174.600 0.003 0.000 1.030 136 S CA 1.596 59.799 58.200 0.004 0.000 0.999 136 S CB -0.931 62.272 63.200 0.006 0.000 0.844 136 S HN 0.624 nan 8.310 nan 0.000 0.459 137 S N 1.317 117.020 115.700 0.006 0.000 2.383 137 S HA -0.021 4.449 4.470 0.000 0.000 0.229 137 S C 1.735 176.336 174.600 0.001 0.000 1.030 137 S CA 1.536 59.738 58.200 0.003 0.000 1.002 137 S CB -0.464 62.740 63.200 0.006 0.000 0.829 137 S HN 0.550 nan 8.310 nan 0.000 0.467 138 I N 1.611 122.182 120.570 0.002 0.000 2.202 138 I HA -0.184 3.986 4.170 0.000 0.000 0.242 138 I C 2.759 178.876 176.117 -0.002 0.000 1.091 138 I CA 1.073 62.374 61.300 0.001 0.000 1.368 138 I CB -0.624 37.378 38.000 0.003 0.000 1.058 138 I HN 0.260 nan 8.210 nan 0.000 0.410 139 A N 0.973 123.792 122.820 -0.002 0.000 1.948 139 A HA -0.224 4.096 4.320 0.000 0.000 0.220 139 A C 2.285 179.867 177.584 -0.004 0.000 1.177 139 A CA 1.603 53.638 52.037 -0.003 0.000 0.636 139 A CB -0.434 18.564 19.000 -0.003 0.000 0.815 139 A HN 0.271 nan 8.150 nan 0.000 0.449 140 K N -0.485 119.913 120.400 -0.004 0.000 2.147 140 K HA -0.100 4.220 4.320 0.000 0.000 0.205 140 K C 1.782 178.377 176.600 -0.008 0.000 1.049 140 K CA 0.888 57.171 56.287 -0.006 0.000 0.936 140 K CB -0.270 32.227 32.500 -0.005 0.000 0.722 140 K HN 0.391 nan 8.250 nan 0.000 0.446 141 R N 0.729 121.224 120.500 -0.009 0.000 2.280 141 R HA 0.103 4.443 4.340 0.000 0.000 0.207 141 R C 1.214 177.507 176.300 -0.012 0.000 1.043 141 R CA 0.169 56.261 56.100 -0.013 0.000 1.006 141 R CB -0.524 29.766 30.300 -0.016 0.000 0.885 141 R HN 0.181 nan 8.270 nan 0.000 0.467 142 L N 0.711 121.929 121.223 -0.008 0.000 2.453 142 L HA 0.201 4.541 4.340 0.000 0.000 0.261 142 L C 0.737 177.603 176.870 -0.008 0.000 1.179 142 L CA -0.537 54.299 54.840 -0.007 0.000 0.813 142 L CB 0.419 42.474 42.059 -0.006 0.000 1.110 142 L HN 0.031 nan 8.230 nan 0.000 0.466 143 A N 1.252 124.068 122.820 -0.007 0.000 2.425 143 A HA 0.329 4.649 4.320 0.000 0.000 0.242 143 A C 0.147 177.727 177.584 -0.006 0.000 1.077 143 A CA -0.025 52.008 52.037 -0.007 0.000 0.781 143 A CB 0.575 19.572 19.000 -0.005 0.000 1.020 143 A HN 0.534 nan 8.150 nan 0.000 0.494 144 S N 0.660 116.357 115.700 -0.006 0.000 2.524 144 S HA 0.482 4.952 4.470 0.000 0.000 0.227 144 S C 0.075 174.672 174.600 -0.005 0.000 1.304 144 S CA -0.064 58.133 58.200 -0.005 0.000 1.185 144 S CB -0.354 62.843 63.200 -0.005 0.000 1.104 144 S HN 1.324 nan 8.310 nan 0.000 0.475 145 S N 0.000 115.697 115.700 -0.004 0.000 2.498 145 S HA 0.000 4.470 4.470 0.000 0.000 0.327 145 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 145 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 145 S HN 0.000 nan 8.310 nan 0.000 0.517