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 1adw_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATHEVHMLNK GESGAMVFEP AFVRAEPGDV INFVPTDKSH NVEAIKEILP DATA SEQUENCE EGVESFKSKI NESYTLTVTE PGLYGVKCTP HFGMGMVGLV QVGDAPENLD DATA SEQUENCE AAKTAKMPKK ARERMDAELA QVN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.430 177.584 -0.257 0.000 1.274 1 A CA 0.000 51.925 52.037 -0.187 0.000 0.836 1 A CB 0.000 18.862 19.000 -0.230 0.000 0.831 2 T N 2.144 116.493 114.554 -0.341 0.000 2.859 2 T HA 0.741 5.091 4.350 0.001 0.000 0.281 2 T C -0.839 173.553 174.700 -0.514 0.000 1.005 2 T CA -0.253 61.658 62.100 -0.314 0.000 1.025 2 T CB 0.671 69.418 68.868 -0.201 0.000 0.977 2 T HN 0.550 nan 8.240 nan 0.000 0.458 3 H N 1.326 120.280 119.070 -0.193 0.000 2.679 3 H HA 0.413 4.970 4.556 0.001 0.000 0.360 3 H C -0.607 174.556 175.328 -0.275 0.000 1.105 3 H CA -0.583 55.333 56.048 -0.220 0.000 1.196 3 H CB 2.304 31.917 29.762 -0.249 0.000 1.636 3 H HN 0.591 nan 8.280 nan 0.000 0.531 4 E N 2.475 122.578 120.200 -0.161 0.000 2.171 4 E HA 0.443 4.794 4.350 0.001 0.000 0.271 4 E C -1.340 175.063 176.600 -0.328 0.000 0.916 4 E CA -0.787 55.454 56.400 -0.265 0.000 0.774 4 E CB 1.663 31.207 29.700 -0.260 0.000 1.128 4 E HN 0.239 nan 8.360 nan 0.000 0.403 5 V N 5.014 124.710 119.914 -0.363 0.000 2.487 5 V HA 0.267 4.388 4.120 0.001 0.000 0.298 5 V C -0.551 175.519 176.094 -0.040 0.000 1.028 5 V CA -0.892 61.287 62.300 -0.200 0.000 0.860 5 V CB 1.536 33.248 31.823 -0.184 0.000 0.991 5 V HN 0.700 nan 8.190 nan 0.000 0.427 6 H N 4.368 123.527 119.070 0.150 0.000 2.467 6 H HA 0.535 5.091 4.556 0.001 0.000 0.331 6 H C -0.440 174.960 175.328 0.120 0.000 1.120 6 H CA -0.622 55.504 56.048 0.130 0.000 1.270 6 H CB 1.693 31.494 29.762 0.066 0.000 1.466 6 H HN 0.485 nan 8.280 nan 0.000 0.504 7 M N 3.767 123.474 119.600 0.179 0.000 2.061 7 M HA 0.307 4.788 4.480 0.001 0.000 0.346 7 M C -0.807 175.340 176.300 -0.255 0.000 1.112 7 M CA 0.053 55.242 55.300 -0.185 0.000 1.021 7 M CB 0.530 33.049 32.600 -0.136 0.000 1.530 7 M HN 0.235 nan 8.290 nan 0.000 0.437 8 L N 2.386 123.390 121.223 -0.365 0.000 2.354 8 L HA 0.551 4.891 4.340 0.001 0.000 0.264 8 L C 0.722 177.468 176.870 -0.207 0.000 1.008 8 L CA -0.886 53.834 54.840 -0.200 0.000 0.819 8 L CB 1.869 43.881 42.059 -0.078 0.000 1.339 8 L HN 0.560 nan 8.230 nan 0.000 0.420 9 N N 0.642 119.341 118.700 -0.002 0.000 2.250 9 N HA -0.042 4.699 4.740 0.001 0.000 0.181 9 N C 0.042 175.537 175.510 -0.025 0.000 1.017 9 N CA 0.997 54.067 53.050 0.033 0.000 0.866 9 N CB 0.079 38.602 38.487 0.059 0.000 0.985 9 N HN 0.346 nan 8.380 nan 0.000 0.429 10 K N 0.300 120.687 120.400 -0.022 0.000 2.601 10 K HA 0.539 4.860 4.320 0.001 0.000 0.249 10 K C -0.426 176.166 176.600 -0.014 0.000 0.966 10 K CA -0.555 55.721 56.287 -0.018 0.000 0.827 10 K CB 1.316 33.809 32.500 -0.011 0.000 1.178 10 K HN 0.026 nan 8.250 nan 0.000 0.437 11 G N 1.425 110.221 108.800 -0.006 0.000 2.938 11 G HA2 0.240 4.200 3.960 0.001 0.000 0.258 11 G HA3 0.240 4.200 3.960 0.001 0.000 0.258 11 G C -0.226 174.685 174.900 0.018 0.000 1.356 11 G CA -0.496 44.609 45.100 0.010 0.000 1.052 11 G HN 0.553 nan 8.290 nan 0.000 0.550 12 E N -0.189 120.029 120.200 0.030 0.000 2.347 12 E HA -0.090 4.261 4.350 0.001 0.000 0.196 12 E C 2.368 178.986 176.600 0.031 0.000 1.008 12 E CA 1.389 57.807 56.400 0.030 0.000 0.852 12 E CB 0.194 29.917 29.700 0.038 0.000 0.783 12 E HN 0.417 nan 8.360 nan 0.000 0.505 13 S N -1.292 114.430 115.700 0.036 0.000 2.520 13 S HA 0.420 4.891 4.470 0.001 0.000 0.219 13 S C 0.932 175.549 174.600 0.028 0.000 1.028 13 S CA 0.192 58.413 58.200 0.036 0.000 0.921 13 S CB 1.293 64.524 63.200 0.051 0.000 0.844 13 S HN 0.251 nan 8.310 nan 0.000 0.495 14 G N 0.472 109.285 108.800 0.022 0.000 2.336 14 G HA2 0.518 4.478 3.960 0.001 0.000 0.286 14 G HA3 0.518 4.478 3.960 0.001 0.000 0.286 14 G C -1.579 173.322 174.900 0.001 0.000 1.269 14 G CA -0.366 44.741 45.100 0.013 0.000 0.873 14 G HN 0.746 nan 8.290 nan 0.000 0.494 15 A N -0.530 122.286 122.820 -0.007 0.000 2.306 15 A HA 0.745 5.065 4.320 0.001 0.000 0.330 15 A C 0.628 178.189 177.584 -0.038 0.000 1.146 15 A CA -0.164 51.858 52.037 -0.025 0.000 0.827 15 A CB 0.512 19.496 19.000 -0.027 0.000 1.178 15 A HN 1.786 nan 8.150 nan 0.000 0.490 16 M N -0.303 119.253 119.600 -0.072 0.000 3.616 16 M HA -0.139 4.342 4.480 0.001 0.000 0.163 16 M C -0.242 175.996 176.300 -0.103 0.000 1.444 16 M CA 0.755 55.991 55.300 -0.107 0.000 0.961 16 M CB -3.009 29.536 32.600 -0.093 0.000 1.306 16 M HN 1.472 nan 8.290 nan 0.000 0.505 17 V N -1.096 118.719 119.914 -0.165 0.000 3.007 17 V HA 0.852 4.972 4.120 0.001 0.000 0.311 17 V C -0.418 175.571 176.094 -0.175 0.000 1.120 17 V CA -1.200 61.043 62.300 -0.095 0.000 0.980 17 V CB 2.736 34.565 31.823 0.010 0.000 1.033 17 V HN 0.262 nan 8.190 nan 0.000 0.429 18 F N 1.540 121.526 119.950 0.061 0.000 2.404 18 F HA 0.689 5.217 4.527 0.001 0.000 0.345 18 F C 0.500 176.363 175.800 0.105 0.000 1.110 18 F CA 0.037 58.100 58.000 0.106 0.000 1.130 18 F CB 1.421 40.517 39.000 0.161 0.000 1.129 18 F HN 0.810 nan 8.300 nan 0.000 0.500 19 E N 6.144 126.514 120.200 0.283 0.000 2.265 19 E HA 0.330 4.681 4.350 0.001 0.000 0.262 19 E C -2.778 173.912 176.600 0.151 0.000 0.889 19 E CA -2.479 54.040 56.400 0.199 0.000 0.789 19 E CB 1.820 31.617 29.700 0.161 0.000 1.221 19 E HN 0.175 nan 8.360 nan 0.000 0.414 20 P HA 0.066 nan 4.420 nan 0.000 0.272 20 P C -0.159 177.239 177.300 0.164 0.000 1.223 20 P CA 0.025 63.197 63.100 0.120 0.000 0.784 20 P CB 1.627 33.372 31.700 0.074 0.000 0.923 21 A N 2.331 125.272 122.820 0.201 0.000 2.178 21 A HA 0.129 4.449 4.320 0.001 0.000 0.211 21 A C 0.426 178.151 177.584 0.234 0.000 1.157 21 A CA 0.448 52.630 52.037 0.241 0.000 0.780 21 A CB -0.558 18.587 19.000 0.241 0.000 0.828 21 A HN 0.550 nan 8.150 nan 0.000 0.476 22 F N -0.201 119.782 119.950 0.055 0.000 2.539 22 F HA 0.596 5.123 4.527 0.001 0.000 0.318 22 F C -1.168 174.624 175.800 -0.013 0.000 1.135 22 F CA -1.174 56.840 58.000 0.023 0.000 0.915 22 F CB 1.929 40.945 39.000 0.027 0.000 1.176 22 F HN -0.196 nan 8.300 nan 0.000 0.440 23 V N 5.939 125.352 119.914 -0.833 0.000 2.588 23 V HA 0.515 4.636 4.120 0.001 0.000 0.304 23 V C -0.881 174.659 176.094 -0.923 0.000 1.042 23 V CA -0.846 61.032 62.300 -0.704 0.000 0.877 23 V CB 1.803 33.316 31.823 -0.516 0.000 0.996 23 V HN 0.624 nan 8.190 nan 0.000 0.425 24 R N 3.901 124.004 120.500 -0.661 0.000 2.215 24 R HA 0.775 5.116 4.340 0.001 0.000 0.337 24 R C -0.319 175.769 176.300 -0.354 0.000 1.010 24 R CA 0.144 55.990 56.100 -0.423 0.000 0.871 24 R CB 0.745 30.961 30.300 -0.141 0.000 1.134 24 R HN 0.890 nan 8.270 nan 0.000 0.477 25 A N 2.843 125.447 122.820 -0.360 0.000 2.309 25 A HA 0.783 5.104 4.320 0.001 0.000 0.317 25 A C -0.999 176.530 177.584 -0.092 0.000 1.134 25 A CA -0.605 51.263 52.037 -0.281 0.000 0.866 25 A CB 1.123 19.867 19.000 -0.428 0.000 1.329 25 A HN 0.618 nan 8.150 nan 0.000 0.477 26 E N -0.389 119.797 120.200 -0.022 0.000 2.299 26 E HA 0.609 4.959 4.350 0.001 0.000 0.265 26 E C -2.795 173.799 176.600 -0.009 0.000 0.911 26 E CA -2.028 54.371 56.400 -0.002 0.000 0.789 26 E CB 1.622 31.331 29.700 0.016 0.000 1.246 26 E HN 0.310 nan 8.360 nan 0.000 0.427 27 P HA 0.137 nan 4.420 nan 0.000 0.265 27 P C 0.197 177.493 177.300 -0.007 0.000 1.193 27 P CA 1.165 64.268 63.100 0.005 0.000 0.765 27 P CB 0.595 32.306 31.700 0.020 0.000 0.823 28 G N 1.338 110.127 108.800 -0.018 0.000 2.175 28 G HA2 -0.182 3.778 3.960 0.001 0.000 0.244 28 G HA3 -0.182 3.778 3.960 0.001 0.000 0.244 28 G C 0.008 174.885 174.900 -0.038 0.000 0.982 28 G CA -0.303 44.781 45.100 -0.026 0.000 0.641 28 G HN 0.487 nan 8.290 nan 0.000 0.527 29 D N -0.083 120.295 120.400 -0.036 0.000 2.313 29 D HA 0.545 5.186 4.640 0.001 0.000 0.247 29 D C 0.497 176.763 176.300 -0.056 0.000 1.094 29 D CA -0.026 53.964 54.000 -0.016 0.000 0.925 29 D CB 1.787 42.633 40.800 0.076 0.000 1.188 29 D HN 0.166 nan 8.370 nan 0.000 0.430 30 V N 2.641 122.525 119.914 -0.051 0.000 2.459 30 V HA 0.358 4.478 4.120 0.001 0.000 0.295 30 V C -0.092 175.942 176.094 -0.101 0.000 1.029 30 V CA -0.794 61.444 62.300 -0.104 0.000 0.874 30 V CB 1.697 33.450 31.823 -0.117 0.000 0.985 30 V HN 0.326 nan 8.190 nan 0.000 0.438 31 I N 3.848 124.304 120.570 -0.190 0.000 2.382 31 I HA 0.416 4.586 4.170 0.001 0.000 0.286 31 I C -0.249 175.640 176.117 -0.380 0.000 1.002 31 I CA -0.493 60.620 61.300 -0.311 0.000 1.135 31 I CB 1.356 39.098 38.000 -0.430 0.000 1.288 31 I HN 0.652 nan 8.210 nan 0.000 0.448 32 N N 6.120 124.598 118.700 -0.370 0.000 2.425 32 N HA 0.438 5.179 4.740 0.001 0.000 0.268 32 N C -1.123 174.197 175.510 -0.318 0.000 0.991 32 N CA -0.392 52.507 53.050 -0.252 0.000 0.931 32 N CB 1.138 39.536 38.487 -0.148 0.000 1.130 32 N HN 0.278 nan 8.380 nan 0.000 0.493 33 F N 1.971 121.964 119.950 0.072 0.000 2.371 33 F HA 0.293 4.821 4.527 0.001 0.000 0.363 33 F C 0.076 175.976 175.800 0.167 0.000 1.122 33 F CA -0.775 57.321 58.000 0.159 0.000 1.129 33 F CB 0.769 39.926 39.000 0.261 0.000 1.173 33 F HN 0.092 nan 8.300 nan 0.000 0.489 34 V N 5.975 126.059 119.914 0.284 0.000 2.357 34 V HA 0.333 4.454 4.120 0.001 0.000 0.284 34 V C -2.117 174.155 176.094 0.296 0.000 1.018 34 V CA -1.936 60.520 62.300 0.260 0.000 0.841 34 V CB 1.569 33.536 31.823 0.240 0.000 0.991 34 V HN 0.459 nan 8.190 nan 0.000 0.437 35 P HA 0.174 nan 4.420 nan 0.000 0.266 35 P C 0.626 178.026 177.300 0.166 0.000 1.586 35 P CA -0.027 63.203 63.100 0.216 0.000 1.088 35 P CB 1.014 32.834 31.700 0.200 0.000 1.584 36 T N 0.662 115.299 114.554 0.138 0.000 2.904 36 T HA -0.007 4.344 4.350 0.001 0.000 0.267 36 T C 0.630 175.363 174.700 0.056 0.000 1.059 36 T CA 1.306 63.429 62.100 0.039 0.000 1.137 36 T CB -0.095 68.705 68.868 -0.113 0.000 0.879 36 T HN 0.395 nan 8.240 nan 0.000 0.467 37 D N 0.494 120.968 120.400 0.124 0.000 2.350 37 D HA 0.403 5.044 4.640 0.001 0.000 0.238 37 D C -0.295 176.118 176.300 0.187 0.000 0.989 37 D CA -0.542 53.544 54.000 0.144 0.000 0.921 37 D CB 1.686 42.596 40.800 0.183 0.000 1.297 37 D HN 0.104 nan 8.370 nan 0.000 0.490 38 K N -0.314 120.127 120.400 0.068 0.000 2.090 38 K HA 0.347 4.668 4.320 0.001 0.000 0.250 38 K C 0.553 177.044 176.600 -0.182 0.000 1.004 38 K CA -0.229 56.057 56.287 -0.002 0.000 0.919 38 K CB 1.030 33.527 32.500 -0.006 0.000 1.045 38 K HN 0.586 nan 8.250 nan 0.000 0.471 39 S N -1.138 114.451 115.700 -0.184 0.000 2.417 39 S HA -0.125 4.346 4.470 0.001 0.000 0.260 39 S C -0.323 174.081 174.600 -0.327 0.000 1.333 39 S CA 0.224 58.274 58.200 -0.250 0.000 1.219 39 S CB -1.712 61.352 63.200 -0.227 0.000 1.510 39 S HN 0.722 nan 8.310 nan 0.000 0.656 40 H N 2.605 121.716 119.070 0.067 0.000 2.616 40 H HA 0.851 5.408 4.556 0.001 0.000 0.353 40 H C 0.546 175.888 175.328 0.022 0.000 1.170 40 H CA 0.182 56.251 56.048 0.036 0.000 1.212 40 H CB 1.351 31.123 29.762 0.017 0.000 1.653 40 H HN 0.707 nan 8.280 nan 0.000 0.537 41 N N -0.280 118.506 118.700 0.144 0.000 2.972 41 N HA 0.338 5.079 4.740 0.001 0.000 0.262 41 N C -1.693 173.889 175.510 0.120 0.000 1.478 41 N CA -0.697 52.409 53.050 0.093 0.000 0.841 41 N CB 2.157 40.647 38.487 0.005 0.000 1.512 41 N HN 0.368 nan 8.380 nan 0.000 0.548 42 V N -0.833 119.091 119.914 0.017 0.000 2.686 42 V HA 0.605 4.726 4.120 0.001 0.000 0.306 42 V C -1.214 174.738 176.094 -0.236 0.000 1.065 42 V CA -0.390 61.866 62.300 -0.073 0.000 0.894 42 V CB 1.379 32.990 31.823 -0.354 0.000 1.004 42 V HN 0.880 nan 8.190 nan 0.000 0.424 43 E N 4.688 124.701 120.200 -0.312 0.000 2.314 43 E HA 0.765 5.116 4.350 0.001 0.000 0.272 43 E C -0.631 175.545 176.600 -0.706 0.000 0.884 43 E CA -0.688 55.418 56.400 -0.491 0.000 0.753 43 E CB 2.287 31.771 29.700 -0.360 0.000 1.213 43 E HN 1.030 nan 8.360 nan 0.000 0.432 44 A N 4.193 126.315 122.820 -1.163 0.000 2.425 44 A HA 0.321 4.642 4.320 0.001 0.000 0.249 44 A C 0.051 177.314 177.584 -0.535 0.000 1.084 44 A CA -0.152 51.284 52.037 -1.002 0.000 0.781 44 A CB 0.095 18.339 19.000 -1.260 0.000 1.019 44 A HN 0.608 nan 8.150 nan 0.000 0.490 45 I N 3.056 123.409 120.570 -0.362 0.000 2.281 45 I HA 0.063 4.233 4.170 0.001 0.000 0.293 45 I C 0.959 176.965 176.117 -0.185 0.000 1.085 45 I CA -0.183 60.959 61.300 -0.264 0.000 1.257 45 I CB 0.805 38.708 38.000 -0.162 0.000 1.430 45 I HN 0.856 nan 8.210 nan 0.000 0.489 46 K N 3.571 123.863 120.400 -0.180 0.000 2.189 46 K HA -0.244 4.077 4.320 0.001 0.000 0.207 46 K C 1.297 177.847 176.600 -0.082 0.000 1.046 46 K CA 1.701 57.912 56.287 -0.126 0.000 0.928 46 K CB 0.006 32.442 32.500 -0.107 0.000 0.720 46 K HN 0.535 nan 8.250 nan 0.000 0.458 47 E N 0.279 120.444 120.200 -0.059 0.000 2.274 47 E HA -0.029 4.322 4.350 0.001 0.000 0.194 47 E C 0.339 176.917 176.600 -0.036 0.000 0.996 47 E CA 0.699 57.079 56.400 -0.034 0.000 0.840 47 E CB 0.174 29.870 29.700 -0.006 0.000 0.772 47 E HN 0.293 nan 8.360 nan 0.000 0.491 48 I N 1.700 122.243 120.570 -0.045 0.000 2.578 48 I HA 0.255 4.426 4.170 0.001 0.000 0.284 48 I C -0.749 175.318 176.117 -0.083 0.000 1.156 48 I CA -0.129 61.147 61.300 -0.040 0.000 1.165 48 I CB 0.185 38.185 38.000 -0.000 0.000 1.567 48 I HN -0.081 nan 8.210 nan 0.000 0.546 49 L N 4.215 125.362 121.223 -0.128 0.000 2.472 49 L HA 0.549 4.889 4.340 0.001 0.000 0.260 49 L C -2.562 174.160 176.870 -0.247 0.000 0.963 49 L CA -1.721 52.980 54.840 -0.231 0.000 0.829 49 L CB 3.280 45.247 42.059 -0.153 0.000 1.348 49 L HN 0.095 nan 8.230 nan 0.000 0.408 50 P HA 0.058 nan 4.420 nan 0.000 0.272 50 P C -0.807 176.407 177.300 -0.143 0.000 1.230 50 P CA -0.374 62.577 63.100 -0.248 0.000 0.788 50 P CB 0.564 32.077 31.700 -0.311 0.000 0.949 51 E N 0.883 121.034 120.200 -0.082 0.000 2.415 51 E HA 0.293 4.644 4.350 0.001 0.000 0.263 51 E C 1.267 177.848 176.600 -0.032 0.000 0.995 51 E CA 1.649 58.021 56.400 -0.047 0.000 0.915 51 E CB -0.659 29.023 29.700 -0.029 0.000 0.951 51 E HN 0.666 nan 8.360 nan 0.000 0.449 52 G N 2.371 111.159 108.800 -0.019 0.000 2.176 52 G HA2 -0.248 3.713 3.960 0.001 0.000 0.253 52 G HA3 -0.248 3.713 3.960 0.001 0.000 0.253 52 G C 0.057 174.968 174.900 0.018 0.000 0.979 52 G CA 0.135 45.235 45.100 0.001 0.000 0.641 52 G HN 1.006 nan 8.290 nan 0.000 0.530 53 V N -0.072 119.848 119.914 0.011 0.000 2.427 53 V HA 0.748 4.868 4.120 0.001 0.000 0.286 53 V C 0.298 176.441 176.094 0.082 0.000 1.034 53 V CA -1.060 61.279 62.300 0.065 0.000 0.893 53 V CB 1.665 33.546 31.823 0.096 0.000 0.982 53 V HN 0.213 nan 8.190 nan 0.000 0.452 54 E N 3.509 123.780 120.200 0.118 0.000 2.383 54 E HA 0.175 4.526 4.350 0.001 0.000 0.264 54 E C 0.246 176.959 176.600 0.188 0.000 1.050 54 E CA 0.249 56.719 56.400 0.118 0.000 0.896 54 E CB 1.526 31.295 29.700 0.115 0.000 0.982 54 E HN 0.911 nan 8.360 nan 0.000 0.424 55 S N 2.096 117.851 115.700 0.092 0.000 2.579 55 S HA 0.358 4.828 4.470 0.001 0.000 0.275 55 S C -0.581 174.088 174.600 0.115 0.000 1.345 55 S CA -0.461 57.743 58.200 0.006 0.000 1.031 55 S CB 0.054 63.200 63.200 -0.091 0.000 0.892 55 S HN 0.368 nan 8.310 nan 0.000 0.529 56 F N 0.522 120.437 119.950 -0.057 0.000 2.626 56 F HA 0.792 5.320 4.527 0.001 0.000 0.311 56 F C -0.700 174.962 175.800 -0.230 0.000 1.088 56 F CA -1.181 56.756 58.000 -0.105 0.000 0.949 56 F CB 1.588 40.560 39.000 -0.047 0.000 1.322 56 F HN 0.581 nan 8.300 nan 0.000 0.461 57 K N 1.947 122.282 120.400 -0.108 0.000 2.619 57 K HA 0.476 4.796 4.320 0.001 0.000 0.251 57 K C -1.277 175.205 176.600 -0.197 0.000 0.987 57 K CA -0.422 55.741 56.287 -0.206 0.000 0.844 57 K CB 1.824 34.230 32.500 -0.156 0.000 1.237 57 K HN 1.042 nan 8.250 nan 0.000 0.447 58 S N 2.683 118.223 115.700 -0.268 0.000 2.693 58 S HA 0.466 4.937 4.470 0.001 0.000 0.276 58 S C -0.203 174.375 174.600 -0.037 0.000 1.192 58 S CA -0.817 57.301 58.200 -0.138 0.000 0.994 58 S CB 1.285 64.417 63.200 -0.113 0.000 1.012 58 S HN 0.555 nan 8.310 nan 0.000 0.550 59 K N 0.526 120.942 120.400 0.025 0.000 2.118 59 K HA 0.401 4.722 4.320 0.001 0.000 0.264 59 K C -0.118 176.502 176.600 0.033 0.000 1.000 59 K CA -0.512 55.788 56.287 0.022 0.000 0.929 59 K CB 0.576 33.098 32.500 0.036 0.000 1.021 59 K HN 0.544 nan 8.250 nan 0.000 0.463 60 I N 3.074 123.652 120.570 0.013 0.000 2.752 60 I HA -0.203 3.968 4.170 0.001 0.000 0.287 60 I C 0.381 176.521 176.117 0.038 0.000 1.188 60 I CA 0.552 61.861 61.300 0.016 0.000 1.427 60 I CB 0.105 38.094 38.000 -0.019 0.000 1.365 60 I HN 0.786 nan 8.210 nan 0.000 0.585 61 N N 2.915 121.651 118.700 0.059 0.000 2.828 61 N HA -0.186 4.554 4.740 0.001 0.000 0.248 61 N C -0.250 175.316 175.510 0.092 0.000 1.044 61 N CA 1.023 54.117 53.050 0.072 0.000 0.851 61 N CB -1.016 37.497 38.487 0.043 0.000 1.136 61 N HN 0.662 nan 8.380 nan 0.000 0.572 62 E N -0.124 120.142 120.200 0.110 0.000 2.222 62 E HA 0.482 4.833 4.350 0.001 0.000 0.267 62 E C -0.371 176.338 176.600 0.181 0.000 0.963 62 E CA -0.522 55.955 56.400 0.128 0.000 0.837 62 E CB 1.306 31.079 29.700 0.122 0.000 1.183 62 E HN -0.003 nan 8.360 nan 0.000 0.403 63 S N 0.928 116.733 115.700 0.175 0.000 2.601 63 S HA 0.289 4.759 4.470 0.001 0.000 0.271 63 S C -1.189 173.577 174.600 0.277 0.000 1.305 63 S CA -0.259 58.066 58.200 0.208 0.000 1.022 63 S CB 0.364 63.644 63.200 0.133 0.000 0.940 63 S HN 0.374 nan 8.310 nan 0.000 0.525 64 Y N 0.758 121.163 120.300 0.174 0.000 2.433 64 Y HA 0.376 4.926 4.550 0.001 0.000 0.337 64 Y C -0.745 175.249 175.900 0.157 0.000 1.026 64 Y CA -0.549 57.645 58.100 0.158 0.000 1.037 64 Y CB 1.550 40.121 38.460 0.184 0.000 1.245 64 Y HN 0.538 nan 8.280 nan 0.000 0.443 65 T N 7.511 121.704 114.554 -0.602 0.000 2.772 65 T HA 0.417 4.768 4.350 0.001 0.000 0.288 65 T C -1.406 172.910 174.700 -0.640 0.000 0.994 65 T CA -0.393 61.446 62.100 -0.435 0.000 0.951 65 T CB 0.572 69.268 68.868 -0.288 0.000 0.933 65 T HN 0.503 nan 8.240 nan 0.000 0.447 66 L N 4.343 125.356 121.223 -0.352 0.000 2.280 66 L HA 0.521 4.862 4.340 0.001 0.000 0.287 66 L C -0.122 176.599 176.870 -0.247 0.000 1.023 66 L CA 0.012 54.666 54.840 -0.309 0.000 0.819 66 L CB 1.190 43.165 42.059 -0.139 0.000 1.212 66 L HN 0.517 nan 8.230 nan 0.000 0.420 67 T N 5.123 119.545 114.554 -0.219 0.000 2.738 67 T HA 0.415 4.766 4.350 0.001 0.000 0.298 67 T C -0.244 174.368 174.700 -0.146 0.000 0.962 67 T CA -0.415 61.589 62.100 -0.159 0.000 0.972 67 T CB 0.678 69.475 68.868 -0.117 0.000 0.928 67 T HN 0.493 nan 8.240 nan 0.000 0.474 68 V N 2.515 122.318 119.914 -0.185 0.000 2.385 68 V HA 0.433 4.553 4.120 0.001 0.000 0.269 68 V C 0.649 176.718 176.094 -0.042 0.000 1.043 68 V CA -0.291 61.891 62.300 -0.196 0.000 0.906 68 V CB 0.614 32.168 31.823 -0.448 0.000 0.995 68 V HN 0.807 nan 8.190 nan 0.000 0.467 69 T N 2.532 117.120 114.554 0.058 0.000 3.044 69 T HA 0.156 4.507 4.350 0.001 0.000 0.237 69 T C 0.628 175.387 174.700 0.098 0.000 1.001 69 T CA 0.290 62.425 62.100 0.058 0.000 1.160 69 T CB 0.090 68.986 68.868 0.047 0.000 0.889 69 T HN 0.751 nan 8.240 nan 0.000 0.442 70 E N 2.989 123.287 120.200 0.163 0.000 2.338 70 E HA 0.232 4.583 4.350 0.001 0.000 0.272 70 E C -2.363 174.346 176.600 0.181 0.000 1.029 70 E CA -2.304 54.177 56.400 0.135 0.000 0.872 70 E CB 0.460 30.212 29.700 0.088 0.000 1.015 70 E HN 0.278 nan 8.360 nan 0.000 0.417 71 P HA 0.350 nan 4.420 nan 0.000 0.276 71 P C 0.138 177.490 177.300 0.086 0.000 1.244 71 P CA -0.050 63.116 63.100 0.110 0.000 0.801 71 P CB 1.101 32.839 31.700 0.062 0.000 1.006 72 G N 0.075 108.937 108.800 0.103 0.000 2.343 72 G HA2 0.046 4.007 3.960 0.001 0.000 0.465 72 G HA3 0.046 4.007 3.960 0.001 0.000 0.465 72 G C -1.725 173.240 174.900 0.108 0.000 1.282 72 G CA -0.931 44.197 45.100 0.047 0.000 0.996 72 G HN 0.483 nan 8.290 nan 0.000 0.521 73 L N 0.020 121.274 121.223 0.052 0.000 2.312 73 L HA 0.600 4.940 4.340 0.001 0.000 0.281 73 L C -0.723 176.194 176.870 0.078 0.000 1.070 73 L CA -0.774 54.142 54.840 0.127 0.000 0.805 73 L CB 1.190 43.308 42.059 0.098 0.000 1.174 73 L HN 0.504 nan 8.230 nan 0.000 0.434 74 Y N 0.991 121.317 120.300 0.043 0.000 2.328 74 Y HA 0.511 5.061 4.550 0.001 0.000 0.333 74 Y C 0.702 176.627 175.900 0.042 0.000 0.958 74 Y CA -0.838 57.299 58.100 0.062 0.000 1.167 74 Y CB 1.929 40.452 38.460 0.105 0.000 1.151 74 Y HN 0.541 nan 8.280 nan 0.000 0.470 75 G N 2.334 111.209 108.800 0.125 0.000 2.332 75 G HA2 0.569 4.529 3.960 0.001 0.000 0.310 75 G HA3 0.569 4.529 3.960 0.001 0.000 0.310 75 G C -0.886 173.989 174.900 -0.042 0.000 1.123 75 G CA -0.650 44.480 45.100 0.050 0.000 0.873 75 G HN 0.617 nan 8.290 nan 0.000 0.460 76 V N -0.111 119.735 119.914 -0.113 0.000 3.001 76 V HA 0.965 5.086 4.120 0.001 0.000 0.314 76 V C -0.496 175.450 176.094 -0.247 0.000 1.099 76 V CA -1.224 60.907 62.300 -0.283 0.000 0.989 76 V CB 1.845 33.391 31.823 -0.462 0.000 1.040 76 V HN 1.058 nan 8.190 nan 0.000 0.434 77 K N 1.426 121.691 120.400 -0.224 0.000 2.509 77 K HA 0.719 5.040 4.320 0.001 0.000 0.266 77 K C -1.502 175.182 176.600 0.141 0.000 0.987 77 K CA -0.617 55.667 56.287 -0.004 0.000 0.868 77 K CB 1.977 34.211 32.500 -0.443 0.000 1.421 77 K HN 0.863 nan 8.250 nan 0.000 0.444 78 C N 2.809 122.259 119.300 0.249 0.000 2.239 78 C HA 0.291 4.751 4.460 0.001 0.000 0.325 78 C C 1.474 176.469 174.990 0.008 0.000 1.231 78 C CA -0.090 59.009 59.018 0.135 0.000 1.652 78 C CB -0.597 27.212 27.740 0.115 0.000 2.284 78 C HN 0.913 nan 8.230 nan 0.000 0.499 79 T N 5.954 120.458 114.554 -0.084 0.000 2.594 79 T HA -0.155 4.195 4.350 0.001 0.000 0.266 79 T C -0.569 174.078 174.700 -0.089 0.000 1.070 79 T CA 2.603 64.637 62.100 -0.110 0.000 1.166 79 T CB -1.133 67.661 68.868 -0.123 0.000 0.862 79 T HN 0.796 nan 8.240 nan 0.000 0.436 80 P HA -0.016 nan 4.420 nan 0.000 0.229 80 P C 0.266 177.400 177.300 -0.277 0.000 1.160 80 P CA 1.225 64.138 63.100 -0.312 0.000 0.777 80 P CB -0.163 31.235 31.700 -0.503 0.000 0.814 81 H N -2.925 116.213 119.070 0.114 0.000 2.581 81 H HA 0.190 4.746 4.556 0.001 0.000 0.275 81 H C 1.205 176.654 175.328 0.203 0.000 1.126 81 H CA -0.626 55.500 56.048 0.129 0.000 1.097 81 H CB -0.129 29.703 29.762 0.117 0.000 1.626 81 H HN -0.097 nan 8.280 nan 0.000 0.565 82 F N 1.902 121.907 119.950 0.092 0.000 2.095 82 F HA -0.124 4.404 4.527 0.001 0.000 0.298 82 F C 2.299 178.143 175.800 0.072 0.000 1.104 82 F CA 1.868 59.914 58.000 0.076 0.000 1.232 82 F CB -0.706 38.314 39.000 0.033 0.000 0.987 82 F HN 0.223 nan 8.300 nan 0.000 0.475 83 G N -0.113 108.745 108.800 0.098 0.000 2.450 83 G HA2 -0.265 3.696 3.960 0.001 0.000 0.220 83 G HA3 -0.265 3.696 3.960 0.001 0.000 0.220 83 G C 1.565 176.461 174.900 -0.007 0.000 1.130 83 G CA 0.848 45.922 45.100 -0.043 0.000 0.760 83 G HN 0.419 nan 8.290 nan 0.000 0.557 84 M N 0.404 120.050 119.600 0.077 0.000 2.563 84 M HA 0.263 4.743 4.480 0.001 0.000 0.231 84 M C 1.656 177.993 176.300 0.061 0.000 1.136 84 M CA 0.629 55.965 55.300 0.061 0.000 1.026 84 M CB 0.550 33.193 32.600 0.071 0.000 1.597 84 M HN 0.315 nan 8.290 nan 0.000 0.495 85 G N 1.469 110.315 108.800 0.077 0.000 2.132 85 G HA2 -0.278 3.683 3.960 0.001 0.000 0.234 85 G HA3 -0.278 3.683 3.960 0.001 0.000 0.234 85 G C 0.189 175.194 174.900 0.176 0.000 0.989 85 G CA -0.124 45.035 45.100 0.098 0.000 0.676 85 G HN 0.514 nan 8.290 nan 0.000 0.522 86 M N 1.718 121.454 119.600 0.226 0.000 3.254 86 M HA 0.493 4.973 4.480 0.001 0.000 0.257 86 M C 0.562 177.115 176.300 0.421 0.000 1.490 86 M CA -0.284 55.146 55.300 0.216 0.000 1.620 86 M CB -0.092 32.576 32.600 0.113 0.000 1.157 86 M HN 0.536 nan 8.290 nan 0.000 0.541 87 V N 0.619 120.804 119.914 0.451 0.000 2.960 87 V HA 1.106 5.226 4.120 0.001 0.000 0.315 87 V C -0.127 176.201 176.094 0.391 0.000 1.087 87 V CA -0.554 62.010 62.300 0.439 0.000 0.982 87 V CB 1.551 33.572 31.823 0.330 0.000 1.039 87 V HN 0.595 nan 8.190 nan 0.000 0.437 88 G N 1.149 110.008 108.800 0.098 0.000 2.660 88 G HA2 0.711 4.672 3.960 0.001 0.000 0.294 88 G HA3 0.711 4.672 3.960 0.001 0.000 0.294 88 G C -2.109 172.807 174.900 0.027 0.000 1.369 88 G CA -0.823 44.283 45.100 0.010 0.000 0.912 88 G HN 1.094 nan 8.290 nan 0.000 0.479 89 L N 0.901 122.185 121.223 0.101 0.000 2.410 89 L HA 0.772 5.112 4.340 0.001 0.000 0.270 89 L C -0.988 175.902 176.870 0.034 0.000 0.983 89 L CA -0.760 54.162 54.840 0.137 0.000 0.822 89 L CB 2.321 44.537 42.059 0.263 0.000 1.285 89 L HN 0.378 nan 8.230 nan 0.000 0.409 90 V N 4.390 124.317 119.914 0.023 0.000 2.487 90 V HA 0.496 4.616 4.120 0.001 0.000 0.298 90 V C -0.470 175.607 176.094 -0.029 0.000 1.028 90 V CA -0.562 61.656 62.300 -0.138 0.000 0.860 90 V CB 1.486 33.218 31.823 -0.151 0.000 0.991 90 V HN 0.803 nan 8.190 nan 0.000 0.427 91 Q N 3.640 123.338 119.800 -0.170 0.000 2.372 91 Q HA 0.544 4.885 4.340 0.001 0.000 0.259 91 Q C -1.522 174.459 176.000 -0.031 0.000 0.993 91 Q CA -0.433 55.374 55.803 0.007 0.000 0.854 91 Q CB 1.848 30.652 28.738 0.109 0.000 1.231 91 Q HN 0.642 nan 8.270 nan 0.000 0.462 92 V N 4.411 124.365 119.914 0.067 0.000 2.348 92 V HA 0.643 4.764 4.120 0.001 0.000 0.270 92 V C 0.635 176.766 176.094 0.061 0.000 1.037 92 V CA 0.446 62.771 62.300 0.041 0.000 0.872 92 V CB 0.270 32.160 31.823 0.110 0.000 1.002 92 V HN 1.026 nan 8.190 nan 0.000 0.464 93 G N 4.496 113.315 108.800 0.032 0.000 2.796 93 G HA2 -0.150 3.811 3.960 0.001 0.000 0.571 93 G HA3 -0.150 3.811 3.960 0.001 0.000 0.571 93 G C -0.666 174.263 174.900 0.048 0.000 1.370 93 G CA -0.534 44.589 45.100 0.038 0.000 0.856 93 G HN 0.609 nan 8.290 nan 0.000 0.538 94 D N 0.412 120.838 120.400 0.043 0.000 2.383 94 D HA 0.549 5.189 4.640 0.001 0.000 0.248 94 D C 1.117 177.444 176.300 0.044 0.000 1.170 94 D CA 1.008 55.035 54.000 0.045 0.000 0.977 94 D CB 1.152 41.974 40.800 0.036 0.000 1.120 94 D HN 1.839 nan 8.370 nan 0.000 0.481 95 A N 1.598 124.444 122.820 0.043 0.000 1.938 95 A HA -0.153 4.167 4.320 0.001 0.000 0.256 95 A C -2.176 175.431 177.584 0.038 0.000 1.315 95 A CA -0.386 51.672 52.037 0.037 0.000 0.744 95 A CB -1.621 17.395 19.000 0.027 0.000 1.186 95 A HN 0.229 nan 8.150 nan 0.000 0.294 96 P HA 0.144 nan 4.420 nan 0.000 0.262 96 P C 0.898 178.215 177.300 0.028 0.000 1.199 96 P CA 0.172 63.299 63.100 0.046 0.000 0.763 96 P CB 0.719 32.458 31.700 0.064 0.000 0.790 97 E N 3.580 123.791 120.200 0.017 0.000 2.150 97 E HA -0.200 4.150 4.350 0.001 0.000 0.193 97 E C 0.805 177.407 176.600 0.002 0.000 0.985 97 E CA 0.944 57.349 56.400 0.008 0.000 0.814 97 E CB 0.004 29.705 29.700 0.001 0.000 0.752 97 E HN 0.412 nan 8.360 nan 0.000 0.466 98 N N 0.819 119.518 118.700 -0.002 0.000 2.279 98 N HA -0.060 4.681 4.740 0.001 0.000 0.226 98 N C 1.352 176.866 175.510 0.007 0.000 1.126 98 N CA -0.047 52.999 53.050 -0.007 0.000 0.846 98 N CB 0.183 38.653 38.487 -0.029 0.000 1.050 98 N HN 0.151 nan 8.380 nan 0.000 0.502 99 L N 0.682 121.915 121.223 0.017 0.000 2.081 99 L HA -0.132 4.208 4.340 0.001 0.000 0.212 99 L C 0.915 177.797 176.870 0.019 0.000 1.080 99 L CA 1.937 56.793 54.840 0.025 0.000 0.754 99 L CB -0.592 41.482 42.059 0.026 0.000 0.893 99 L HN 0.021 nan 8.230 nan 0.000 0.433 100 D N -0.862 119.545 120.400 0.012 0.000 2.269 100 D HA -0.018 4.623 4.640 0.001 0.000 0.208 100 D C 2.154 178.459 176.300 0.009 0.000 0.963 100 D CA 1.035 55.041 54.000 0.010 0.000 0.864 100 D CB 0.022 40.825 40.800 0.006 0.000 0.936 100 D HN 0.513 nan 8.370 nan 0.000 0.505 101 A N 0.548 123.372 122.820 0.007 0.000 1.897 101 A HA 0.100 4.420 4.320 0.001 0.000 0.215 101 A C 2.235 179.828 177.584 0.014 0.000 1.181 101 A CA 1.526 53.566 52.037 0.005 0.000 0.620 101 A CB -0.678 18.319 19.000 -0.005 0.000 0.821 101 A HN 0.216 nan 8.150 nan 0.000 0.443 102 A N 0.034 122.867 122.820 0.021 0.000 1.933 102 A HA -0.142 4.179 4.320 0.001 0.000 0.218 102 A C 2.077 179.683 177.584 0.035 0.000 1.175 102 A CA 1.766 53.824 52.037 0.035 0.000 0.628 102 A CB -0.388 18.640 19.000 0.047 0.000 0.814 102 A HN 0.528 nan 8.150 nan 0.000 0.444 103 K N -0.773 119.642 120.400 0.026 0.000 2.217 103 K HA -0.065 4.256 4.320 0.001 0.000 0.202 103 K C 1.640 178.250 176.600 0.018 0.000 1.051 103 K CA 1.593 57.893 56.287 0.021 0.000 0.952 103 K CB -0.086 32.423 32.500 0.014 0.000 0.736 103 K HN 0.707 nan 8.250 nan 0.000 0.453 104 T N -2.522 112.042 114.554 0.017 0.000 3.044 104 T HA 0.327 4.678 4.350 0.001 0.000 0.260 104 T C 0.596 175.306 174.700 0.018 0.000 1.019 104 T CA -0.401 61.708 62.100 0.014 0.000 0.921 104 T CB 0.342 69.216 68.868 0.009 0.000 1.053 104 T HN 0.051 nan 8.240 nan 0.000 0.533 105 A N 2.529 125.365 122.820 0.026 0.000 2.566 105 A HA 0.310 4.631 4.320 0.001 0.000 0.245 105 A C 0.655 178.262 177.584 0.039 0.000 1.056 105 A CA -0.098 51.959 52.037 0.035 0.000 0.757 105 A CB 0.039 19.067 19.000 0.048 0.000 0.979 105 A HN 0.264 nan 8.150 nan 0.000 0.508 106 K N 3.039 123.460 120.400 0.034 0.000 2.379 106 K HA 0.431 4.751 4.320 0.001 0.000 0.284 106 K C -0.238 176.386 176.600 0.040 0.000 1.044 106 K CA 0.427 56.728 56.287 0.024 0.000 0.974 106 K CB 0.109 32.619 32.500 0.017 0.000 0.962 106 K HN 0.858 nan 8.250 nan 0.000 0.474 107 M N 1.718 121.313 119.600 -0.007 0.000 2.773 107 M HA 0.426 4.906 4.480 0.001 0.000 0.270 107 M C -2.758 173.419 176.300 -0.205 0.000 1.238 107 M CA -2.107 53.143 55.300 -0.083 0.000 0.832 107 M CB 1.207 33.802 32.600 -0.008 0.000 1.672 107 M HN 0.092 nan 8.290 nan 0.000 0.480 108 P HA 0.042 nan 4.420 nan 0.000 0.264 108 P C -0.013 177.152 177.300 -0.225 0.000 1.183 108 P CA 0.008 62.913 63.100 -0.326 0.000 0.763 108 P CB 0.575 31.976 31.700 -0.499 0.000 0.807 109 K N 3.994 124.315 120.400 -0.132 0.000 2.077 109 K HA -0.269 4.052 4.320 0.001 0.000 0.213 109 K C 1.231 177.787 176.600 -0.074 0.000 1.051 109 K CA 1.704 57.940 56.287 -0.085 0.000 0.929 109 K CB -0.376 32.091 32.500 -0.056 0.000 0.715 109 K HN 0.265 nan 8.250 nan 0.000 0.451 110 K N 0.468 120.821 120.400 -0.078 0.000 2.097 110 K HA -0.057 4.264 4.320 0.001 0.000 0.206 110 K C 2.420 178.998 176.600 -0.035 0.000 1.049 110 K CA 1.219 57.480 56.287 -0.044 0.000 0.933 110 K CB -0.228 32.254 32.500 -0.030 0.000 0.717 110 K HN 0.366 nan 8.250 nan 0.000 0.442 111 A N 1.596 124.359 122.820 -0.094 0.000 1.930 111 A HA -0.158 4.163 4.320 0.001 0.000 0.217 111 A C 2.100 179.686 177.584 0.003 0.000 1.175 111 A CA 1.356 53.367 52.037 -0.044 0.000 0.627 111 A CB -0.331 18.523 19.000 -0.244 0.000 0.815 111 A HN 0.080 nan 8.150 nan 0.000 0.443 112 R N 0.617 121.090 120.500 -0.044 0.000 2.092 112 R HA -0.075 4.266 4.340 0.001 0.000 0.231 112 R C 1.721 178.025 176.300 0.008 0.000 1.119 112 R CA 2.021 58.116 56.100 -0.009 0.000 0.970 112 R CB -0.753 29.529 30.300 -0.031 0.000 0.864 112 R HN 0.698 nan 8.270 nan 0.000 0.440 113 E N -0.459 119.741 120.200 -0.000 0.000 2.106 113 E HA -0.110 4.240 4.350 0.001 0.000 0.192 113 E C 2.157 178.772 176.600 0.025 0.000 0.984 113 E CA 0.996 57.401 56.400 0.008 0.000 0.806 113 E CB -0.048 29.653 29.700 0.002 0.000 0.750 113 E HN 0.285 nan 8.360 nan 0.000 0.458 114 R N -0.101 120.424 120.500 0.042 0.000 2.093 114 R HA -0.023 4.318 4.340 0.001 0.000 0.224 114 R C 2.258 178.606 176.300 0.080 0.000 1.101 114 R CA 0.869 57.009 56.100 0.067 0.000 0.979 114 R CB -0.165 30.191 30.300 0.093 0.000 0.877 114 R HN 0.129 nan 8.270 nan 0.000 0.441 115 M N 1.445 121.096 119.600 0.085 0.000 2.117 115 M HA -0.135 4.345 4.480 0.001 0.000 0.262 115 M C 1.008 177.343 176.300 0.059 0.000 1.065 115 M CA 1.733 57.088 55.300 0.092 0.000 1.114 115 M CB -0.283 32.376 32.600 0.098 0.000 1.361 115 M HN -0.075 nan 8.290 nan 0.000 0.408 116 D N -0.000 120.423 120.400 0.038 0.000 2.144 116 D HA -0.061 4.580 4.640 0.001 0.000 0.199 116 D C 1.960 178.261 176.300 0.002 0.000 0.984 116 D CA 1.701 55.711 54.000 0.016 0.000 0.834 116 D CB -0.338 40.468 40.800 0.010 0.000 0.955 116 D HN 0.483 nan 8.370 nan 0.000 0.465 117 A N 0.841 123.666 122.820 0.010 0.000 1.933 117 A HA -0.188 4.132 4.320 0.001 0.000 0.218 117 A C 2.057 179.625 177.584 -0.027 0.000 1.175 117 A CA 1.426 53.461 52.037 -0.004 0.000 0.628 117 A CB -0.450 18.560 19.000 0.016 0.000 0.814 117 A HN 0.204 nan 8.150 nan 0.000 0.444 118 E N -0.204 119.999 120.200 0.006 0.000 2.107 118 E HA -0.043 4.307 4.350 0.001 0.000 0.191 118 E C 1.811 178.344 176.600 -0.112 0.000 0.982 118 E CA 0.743 57.139 56.400 -0.006 0.000 0.809 118 E CB -0.226 29.555 29.700 0.135 0.000 0.756 118 E HN 0.594 nan 8.360 nan 0.000 0.459 119 L N 0.536 121.733 121.223 -0.043 0.000 2.191 119 L HA -0.113 4.227 4.340 0.001 0.000 0.212 119 L C 2.342 179.139 176.870 -0.121 0.000 1.103 119 L CA 0.598 55.407 54.840 -0.052 0.000 0.769 119 L CB -0.296 41.762 42.059 -0.002 0.000 0.908 119 L HN 0.149 nan 8.230 nan 0.000 0.438 120 A N -0.933 121.809 122.820 -0.130 0.000 2.168 120 A HA -0.146 4.175 4.320 0.001 0.000 0.215 120 A C 2.023 179.477 177.584 -0.216 0.000 1.152 120 A CA 0.903 52.861 52.037 -0.132 0.000 0.716 120 A CB -0.216 18.730 19.000 -0.090 0.000 0.794 120 A HN 0.486 nan 8.150 nan 0.000 0.465 121 Q N -0.512 119.041 119.800 -0.412 0.000 2.319 121 Q HA 0.161 4.501 4.340 0.001 0.000 0.202 121 Q C -0.373 175.255 176.000 -0.620 0.000 0.896 121 Q CA -0.231 55.203 55.803 -0.614 0.000 0.942 121 Q CB 0.454 28.541 28.738 -1.084 0.000 1.083 121 Q HN 0.405 nan 8.270 nan 0.000 0.510 122 V N 2.500 122.184 119.914 -0.384 0.000 2.585 122 V HA 0.005 4.125 4.120 0.001 0.000 0.296 122 V C 0.242 176.327 176.094 -0.014 0.000 1.035 122 V CA 0.353 62.593 62.300 -0.101 0.000 1.084 122 V CB 0.006 31.827 31.823 -0.004 0.000 0.953 122 V HN 0.588 nan 8.190 nan 0.000 0.483 123 N N 0.000 118.743 118.700 0.072 0.000 1.763 123 N HA 0.000 4.741 4.740 0.001 0.000 0.220 123 N CA 0.000 53.086 53.050 0.060 0.000 0.885 123 N CB 0.000 38.508 38.487 0.036 0.000 1.341 123 N HN 0.000 nan 8.380 nan 0.000 0.667