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 1frs_1_C DATA FIRST_RESID 1 DATA SEQUENCE ASNFEEFVLV DNGGTGDVKV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSANNRKYTV KVEVPKVATQ VQGGVELPVA AWRSYMNMEL TIPVFATNDD DATA SEQUENCE CALIVKALQG TFKTGNPIAT AIAANSGIY 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 0.000 177.630 177.584 0.076 0.000 1.274 1 A CA 0.000 52.070 52.037 0.055 0.000 0.836 1 A CB 0.000 19.030 19.000 0.050 0.000 0.831 2 S N -1.029 114.722 115.700 0.085 0.000 2.595 2 S HA 0.584 5.054 4.470 -0.000 0.000 0.270 2 S C -1.042 173.629 174.600 0.118 0.000 1.145 2 S CA 0.232 58.505 58.200 0.122 0.000 0.825 2 S CB 1.111 64.392 63.200 0.134 0.000 1.107 2 S HN 1.596 nan 8.310 nan 0.000 0.461 3 N N 0.878 119.677 118.700 0.165 0.000 2.082 3 N HA 0.128 4.868 4.740 -0.000 0.000 0.228 3 N C -0.527 175.185 175.510 0.337 0.000 1.341 3 N CA -0.153 53.002 53.050 0.176 0.000 0.873 3 N CB -0.026 38.542 38.487 0.134 0.000 1.137 3 N HN 0.366 nan 8.380 nan 0.000 0.505 4 F N 2.863 122.873 119.950 0.099 0.000 2.605 4 F HA 0.448 4.975 4.527 0.000 0.000 0.352 4 F C -0.136 175.768 175.800 0.174 0.000 1.236 4 F CA -0.972 57.076 58.000 0.079 0.000 1.267 4 F CB -0.496 38.398 39.000 -0.177 0.000 1.632 4 F HN -0.036 nan 8.300 nan 0.000 0.639 5 E N 1.596 121.979 120.200 0.305 0.000 2.410 5 E HA 0.223 4.573 4.350 -0.000 0.000 0.269 5 E C -1.073 175.750 176.600 0.371 0.000 0.937 5 E CA -1.137 55.376 56.400 0.189 0.000 0.793 5 E CB 1.780 31.576 29.700 0.161 0.000 1.314 5 E HN 0.459 nan 8.360 nan 0.000 0.447 6 E N 1.020 121.336 120.200 0.193 0.000 2.383 6 E HA 0.304 4.654 4.350 -0.000 0.000 0.264 6 E C -1.125 175.617 176.600 0.237 0.000 1.050 6 E CA -0.119 56.375 56.400 0.157 0.000 0.896 6 E CB 0.440 30.163 29.700 0.038 0.000 0.982 6 E HN 0.356 nan 8.360 nan 0.000 0.424 7 F N 0.153 120.058 119.950 -0.076 0.000 2.877 7 F HA 0.404 4.931 4.527 -0.000 0.000 0.319 7 F C -1.538 174.178 175.800 -0.140 0.000 1.174 7 F CA -1.356 56.573 58.000 -0.117 0.000 0.903 7 F CB 0.421 39.324 39.000 -0.163 0.000 1.357 7 F HN 0.105 nan 8.300 nan 0.000 0.472 8 V N 1.484 121.448 119.914 0.084 0.000 2.406 8 V HA 0.405 4.525 4.120 -0.000 0.000 0.272 8 V C 0.392 176.472 176.094 -0.024 0.000 1.043 8 V CA -0.411 61.846 62.300 -0.072 0.000 0.915 8 V CB 0.690 32.498 31.823 -0.026 0.000 0.988 8 V HN 1.026 nan 8.190 nan 0.000 0.466 9 L N 5.629 126.706 121.223 -0.245 0.000 2.145 9 L HA 0.357 4.697 4.340 -0.000 0.000 0.201 9 L C 0.780 177.584 176.870 -0.110 0.000 1.075 9 L CA 1.668 56.424 54.840 -0.140 0.000 0.773 9 L CB 0.385 42.280 42.059 -0.275 0.000 0.936 9 L HN 0.513 nan 8.230 nan 0.000 0.451 10 V N 1.069 120.868 119.914 -0.191 0.000 2.417 10 V HA 0.358 4.478 4.120 -0.000 0.000 0.291 10 V C -1.214 174.817 176.094 -0.104 0.000 1.024 10 V CA -0.611 61.606 62.300 -0.139 0.000 0.861 10 V CB 1.401 33.107 31.823 -0.196 0.000 0.985 10 V HN 0.267 nan 8.190 nan 0.000 0.436 11 D N 4.168 124.533 120.400 -0.058 0.000 2.420 11 D HA 0.317 4.957 4.640 -0.000 0.000 0.255 11 D C -0.331 175.952 176.300 -0.029 0.000 1.185 11 D CA -0.395 53.580 54.000 -0.042 0.000 0.904 11 D CB 0.590 41.374 40.800 -0.026 0.000 1.102 11 D HN 0.685 nan 8.370 nan 0.000 0.534 12 N N 2.521 121.200 118.700 -0.034 0.000 2.776 12 N HA 0.372 5.112 4.740 -0.000 0.000 0.245 12 N C 0.501 175.996 175.510 -0.025 0.000 1.121 12 N CA -1.083 51.954 53.050 -0.022 0.000 0.852 12 N CB 1.446 39.922 38.487 -0.018 0.000 1.142 12 N HN 0.341 nan 8.380 nan 0.000 0.514 13 G N 0.870 109.658 108.800 -0.021 0.000 2.812 13 G HA2 0.062 4.022 3.960 -0.000 0.000 0.276 13 G HA3 0.062 4.022 3.960 -0.000 0.000 0.276 13 G C 1.292 176.179 174.900 -0.020 0.000 0.430 13 G CA 0.601 45.689 45.100 -0.019 0.000 1.143 13 G HN 1.004 nan 8.290 nan 0.000 0.215 14 G N 1.504 110.290 108.800 -0.023 0.000 2.623 14 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.241 14 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.241 14 G C 1.446 176.331 174.900 -0.025 0.000 1.114 14 G CA 1.893 46.980 45.100 -0.022 0.000 0.682 14 G HN 1.573 nan 8.290 nan 0.000 0.524 15 T N 0.016 114.554 114.554 -0.026 0.000 3.440 15 T HA 0.423 4.773 4.350 -0.000 0.000 0.209 15 T C 1.871 176.550 174.700 -0.036 0.000 0.906 15 T CA 1.708 63.792 62.100 -0.027 0.000 1.757 15 T CB -0.469 68.387 68.868 -0.020 0.000 1.568 15 T HN 1.197 nan 8.240 nan 0.000 0.454 16 G N 3.188 111.965 108.800 -0.038 0.000 3.455 16 G HA2 0.238 4.198 3.960 -0.000 0.000 0.250 16 G HA3 0.238 4.198 3.960 -0.000 0.000 0.250 16 G C -0.485 174.371 174.900 -0.074 0.000 1.071 16 G CA -0.332 44.740 45.100 -0.047 0.000 1.812 16 G HN 0.488 nan 8.290 nan 0.000 0.643 17 D N 0.288 120.640 120.400 -0.080 0.000 2.350 17 D HA 0.227 4.867 4.640 -0.000 0.000 0.249 17 D C 0.031 176.232 176.300 -0.165 0.000 1.119 17 D CA 0.131 54.066 54.000 -0.108 0.000 0.886 17 D CB 2.418 43.167 40.800 -0.085 0.000 1.195 17 D HN -0.036 nan 8.370 nan 0.000 0.437 18 V N 3.323 123.093 119.914 -0.241 0.000 2.328 18 V HA 0.236 4.356 4.120 -0.000 0.000 0.278 18 V C 0.450 176.328 176.094 -0.360 0.000 1.021 18 V CA -0.644 61.429 62.300 -0.378 0.000 0.838 18 V CB 1.241 32.662 31.823 -0.671 0.000 0.999 18 V HN 0.275 nan 8.190 nan 0.000 0.447 19 K N 3.177 123.395 120.400 -0.303 0.000 2.164 19 K HA 0.810 5.130 4.320 -0.000 0.000 0.258 19 K C -1.374 175.034 176.600 -0.320 0.000 0.951 19 K CA -0.516 55.599 56.287 -0.288 0.000 0.844 19 K CB 2.245 34.635 32.500 -0.183 0.000 1.099 19 K HN 0.468 nan 8.250 nan 0.000 0.435 20 V N 1.676 121.332 119.914 -0.429 0.000 2.914 20 V HA 0.809 4.929 4.120 -0.000 0.000 0.314 20 V C -1.232 174.752 176.094 -0.183 0.000 1.084 20 V CA -0.499 61.590 62.300 -0.353 0.000 0.963 20 V CB 1.960 33.421 31.823 -0.603 0.000 1.025 20 V HN 0.976 nan 8.190 nan 0.000 0.432 21 A N 5.082 127.938 122.820 0.061 0.000 2.539 21 A HA 0.902 5.222 4.320 -0.000 0.000 0.296 21 A C -3.076 174.523 177.584 0.025 0.000 1.073 21 A CA -1.866 50.232 52.037 0.101 0.000 0.700 21 A CB 2.085 21.068 19.000 -0.028 0.000 1.296 21 A HN 0.593 nan 8.150 nan 0.000 0.405 22 P HA -0.012 nan 4.420 nan 0.000 0.258 22 P C 0.553 177.674 177.300 -0.299 0.000 1.172 22 P CA 1.009 63.650 63.100 -0.764 0.000 0.762 22 P CB 0.937 31.946 31.700 -1.152 0.000 0.764 23 S N 3.610 119.215 115.700 -0.159 0.000 2.541 23 S HA 0.093 4.563 4.470 -0.000 0.000 0.219 23 S C 0.512 175.142 174.600 0.050 0.000 1.025 23 S CA 0.292 58.479 58.200 -0.023 0.000 0.917 23 S CB -0.009 63.205 63.200 0.023 0.000 0.859 23 S HN 0.598 nan 8.310 nan 0.000 0.584 24 N N -0.604 118.171 118.700 0.125 0.000 2.859 24 N HA 0.220 4.960 4.740 -0.000 0.000 0.250 24 N C -2.383 173.249 175.510 0.204 0.000 1.341 24 N CA -0.355 52.795 53.050 0.167 0.000 0.881 24 N CB 1.126 39.672 38.487 0.097 0.000 1.516 24 N HN 0.234 nan 8.380 nan 0.000 0.503 25 F N 1.891 121.807 119.950 -0.057 0.000 2.769 25 F HA 0.638 5.165 4.527 0.000 0.000 0.358 25 F C 0.531 176.248 175.800 -0.139 0.000 1.285 25 F CA -0.622 57.241 58.000 -0.228 0.000 1.199 25 F CB 0.020 38.743 39.000 -0.461 0.000 1.558 25 F HN 0.744 nan 8.300 nan 0.000 0.583 26 A N 3.518 126.389 122.820 0.086 0.000 1.819 26 A HA -0.071 4.249 4.320 -0.000 0.000 0.215 26 A C 0.604 178.099 177.584 -0.148 0.000 1.226 26 A CA 1.664 53.682 52.037 -0.033 0.000 0.608 26 A CB -0.344 18.666 19.000 0.016 0.000 0.877 26 A HN 0.604 nan 8.150 nan 0.000 0.452 27 N N -1.806 116.828 118.700 -0.112 0.000 2.642 27 N HA 0.450 5.190 4.740 -0.000 0.000 0.308 27 N C 0.032 175.457 175.510 -0.141 0.000 1.914 27 N CA 0.580 53.539 53.050 -0.152 0.000 0.893 27 N CB 1.207 39.646 38.487 -0.079 0.000 1.322 27 N HN 0.817 nan 8.380 nan 0.000 0.490 28 G N -0.454 108.194 108.800 -0.253 0.000 2.149 28 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.235 28 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.235 28 G C -0.512 174.491 174.900 0.172 0.000 1.018 28 G CA -0.030 45.030 45.100 -0.066 0.000 0.728 28 G HN 0.290 nan 8.290 nan 0.000 0.508 29 V N 0.313 120.370 119.914 0.238 0.000 2.409 29 V HA 0.783 4.903 4.120 -0.000 0.000 0.290 29 V C 0.436 176.706 176.094 0.292 0.000 1.017 29 V CA -0.370 62.063 62.300 0.221 0.000 0.841 29 V CB 1.515 33.416 31.823 0.131 0.000 1.003 29 V HN 1.196 nan 8.190 nan 0.000 0.426 30 A N 4.060 126.924 122.820 0.074 0.000 2.290 30 A HA 0.787 5.107 4.320 -0.000 0.000 0.310 30 A C -0.272 177.279 177.584 -0.055 0.000 1.202 30 A CA -0.435 51.386 52.037 -0.360 0.000 0.837 30 A CB 0.845 19.386 19.000 -0.766 0.000 1.139 30 A HN 0.831 nan 8.150 nan 0.000 0.509 31 E N 2.303 122.460 120.200 -0.072 0.000 2.210 31 E HA 0.418 4.768 4.350 -0.000 0.000 0.266 31 E C -1.643 174.976 176.600 0.032 0.000 0.883 31 E CA -0.480 55.983 56.400 0.104 0.000 0.761 31 E CB 1.106 30.871 29.700 0.108 0.000 1.156 31 E HN 0.730 nan 8.360 nan 0.000 0.412 32 W N 5.536 126.923 121.300 0.146 0.000 2.656 32 W HA 0.464 5.124 4.660 -0.000 0.000 0.327 32 W C -0.813 175.709 176.519 0.005 0.000 1.041 32 W CA -0.694 56.684 57.345 0.055 0.000 1.229 32 W CB 1.671 31.161 29.460 0.050 0.000 1.397 32 W HN 0.390 nan 8.180 nan 0.000 0.479 33 I N 2.743 123.429 120.570 0.193 0.000 2.545 33 I HA 0.137 4.307 4.170 -0.000 0.000 0.292 33 I C 0.719 176.859 176.117 0.038 0.000 1.040 33 I CA -0.718 60.642 61.300 0.099 0.000 1.068 33 I CB 1.821 39.860 38.000 0.065 0.000 1.251 33 I HN 0.305 nan 8.210 nan 0.000 0.424 34 S N 4.037 119.752 115.700 0.026 0.000 2.608 34 S HA 0.373 4.843 4.470 -0.000 0.000 0.261 34 S C 0.416 175.008 174.600 -0.014 0.000 1.314 34 S CA -0.377 57.802 58.200 -0.034 0.000 0.992 34 S CB 1.375 64.562 63.200 -0.022 0.000 0.935 34 S HN 0.624 nan 8.310 nan 0.000 0.564 35 S N 0.685 116.364 115.700 -0.035 0.000 2.634 35 S HA 0.439 4.909 4.470 -0.000 0.000 0.261 35 S C 0.331 174.927 174.600 -0.007 0.000 1.271 35 S CA -0.187 58.000 58.200 -0.021 0.000 0.985 35 S CB -0.663 62.518 63.200 -0.033 0.000 0.968 35 S HN 0.893 nan 8.310 nan 0.000 0.568 36 N N -0.612 118.083 118.700 -0.008 0.000 6.884 36 N HA -0.171 4.569 4.740 -0.000 0.000 0.419 36 N C -1.017 174.492 175.510 -0.002 0.000 0.937 36 N CA 0.783 53.830 53.050 -0.005 0.000 1.199 36 N CB -1.317 37.167 38.487 -0.005 0.000 0.842 36 N HN 0.674 nan 8.380 nan 0.000 0.253 37 S N 1.138 116.835 115.700 -0.005 0.000 2.525 37 S HA 0.046 4.516 4.470 -0.000 0.000 0.285 37 S C 1.429 176.027 174.600 -0.003 0.000 1.283 37 S CA -0.013 58.184 58.200 -0.005 0.000 1.072 37 S CB 1.485 64.679 63.200 -0.011 0.000 0.867 37 S HN 0.592 nan 8.310 nan 0.000 0.492 38 R N 3.599 124.100 120.500 0.002 0.000 2.139 38 R HA -0.156 4.184 4.340 -0.000 0.000 0.243 38 R C 2.182 178.480 176.300 -0.002 0.000 1.145 38 R CA 2.182 58.287 56.100 0.008 0.000 0.976 38 R CB -1.270 29.037 30.300 0.012 0.000 0.866 38 R HN 0.774 nan 8.270 nan 0.000 0.449 39 S N -0.092 115.603 115.700 -0.008 0.000 2.462 39 S HA -0.214 4.256 4.470 -0.000 0.000 0.243 39 S C 0.741 175.316 174.600 -0.042 0.000 1.003 39 S CA 1.262 59.450 58.200 -0.019 0.000 0.970 39 S CB -0.367 62.822 63.200 -0.018 0.000 0.762 39 S HN 0.711 nan 8.310 nan 0.000 0.510 40 Q N -0.160 119.614 119.800 -0.043 0.000 2.409 40 Q HA 0.711 5.051 4.340 -0.000 0.000 0.345 40 Q C -0.351 175.624 176.000 -0.041 0.000 0.847 40 Q CA -0.404 55.354 55.803 -0.075 0.000 1.092 40 Q CB 0.499 29.188 28.738 -0.081 0.000 1.377 40 Q HN 0.372 nan 8.270 nan 0.000 0.399 41 A N 0.679 123.490 122.820 -0.016 0.000 2.279 41 A HA 0.676 4.996 4.320 -0.000 0.000 0.303 41 A C -1.050 176.569 177.584 0.060 0.000 1.108 41 A CA -0.348 51.724 52.037 0.058 0.000 0.830 41 A CB 0.494 19.524 19.000 0.049 0.000 1.106 41 A HN 0.346 nan 8.150 nan 0.000 0.493 42 Y N 0.276 120.532 120.300 -0.072 0.000 2.334 42 Y HA 0.564 5.114 4.550 0.000 0.000 0.325 42 Y C 0.662 176.538 175.900 -0.040 0.000 1.308 42 Y CA 0.048 58.102 58.100 -0.076 0.000 1.389 42 Y CB 0.966 39.370 38.460 -0.094 0.000 1.328 42 Y HN 0.687 nan 8.280 nan 0.000 0.532 43 K N 0.428 120.915 120.400 0.146 0.000 2.542 43 K HA 0.732 5.052 4.320 -0.000 0.000 0.259 43 K C -2.374 174.319 176.600 0.156 0.000 0.932 43 K CA -0.545 55.825 56.287 0.138 0.000 0.820 43 K CB 1.955 34.519 32.500 0.105 0.000 1.345 43 K HN 0.489 nan 8.250 nan 0.000 0.432 44 V N 2.105 122.157 119.914 0.230 0.000 2.925 44 V HA 0.610 4.730 4.120 -0.000 0.000 0.311 44 V C -0.911 175.416 176.094 0.388 0.000 1.104 44 V CA -0.431 62.021 62.300 0.255 0.000 0.954 44 V CB 2.308 34.251 31.823 0.200 0.000 1.022 44 V HN 1.048 nan 8.190 nan 0.000 0.427 45 T N 0.162 114.914 114.554 0.331 0.000 2.868 45 T HA 0.767 5.117 4.350 -0.000 0.000 0.306 45 T C -0.955 173.930 174.700 0.308 0.000 1.224 45 T CA -0.738 61.575 62.100 0.355 0.000 1.012 45 T CB 1.665 70.680 68.868 0.245 0.000 1.221 45 T HN 1.101 nan 8.240 nan 0.000 0.499 46 C N 1.478 120.965 119.300 0.312 0.000 3.285 46 C HA 0.944 5.404 4.460 -0.000 0.000 0.325 46 C C -1.453 173.667 174.990 0.216 0.000 1.304 46 C CA 0.256 59.435 59.018 0.269 0.000 1.319 46 C CB 0.830 28.766 27.740 0.326 0.000 1.640 46 C HN 1.699 nan 8.230 nan 0.000 0.477 47 S N 1.927 117.736 115.700 0.182 0.000 2.552 47 S HA 0.793 5.263 4.470 -0.000 0.000 0.272 47 S C -1.614 172.997 174.600 0.018 0.000 1.150 47 S CA -0.624 57.644 58.200 0.114 0.000 0.849 47 S CB 1.001 64.256 63.200 0.091 0.000 1.113 47 S HN 1.565 nan 8.310 nan 0.000 0.458 48 V N 1.021 120.889 119.914 -0.077 0.000 2.638 48 V HA 0.791 4.911 4.120 -0.000 0.000 0.306 48 V C -0.228 175.765 176.094 -0.169 0.000 1.052 48 V CA -0.733 61.396 62.300 -0.285 0.000 0.885 48 V CB 1.646 33.149 31.823 -0.533 0.000 0.999 48 V HN 1.127 nan 8.190 nan 0.000 0.424 49 R N 2.932 123.333 120.500 -0.165 0.000 2.744 49 R HA 0.615 4.955 4.340 -0.000 0.000 0.279 49 R C -0.935 175.297 176.300 -0.113 0.000 0.977 49 R CA -0.727 55.312 56.100 -0.102 0.000 0.906 49 R CB 2.388 32.652 30.300 -0.060 0.000 1.197 49 R HN 0.821 nan 8.270 nan 0.000 0.463 50 Q N 2.156 121.903 119.800 -0.087 0.000 2.294 50 Q HA 0.152 4.492 4.340 -0.000 0.000 0.257 50 Q C 0.002 175.968 176.000 -0.057 0.000 0.955 50 Q CA -0.037 55.718 55.803 -0.080 0.000 0.936 50 Q CB 1.423 30.119 28.738 -0.070 0.000 1.188 50 Q HN 0.794 nan 8.270 nan 0.000 0.420 51 S N 2.517 118.189 115.700 -0.047 0.000 2.566 51 S HA 0.157 4.627 4.470 -0.000 0.000 0.166 51 S C 0.862 175.445 174.600 -0.028 0.000 0.811 51 S CA 0.383 58.566 58.200 -0.030 0.000 0.940 51 S CB -0.573 62.617 63.200 -0.016 0.000 0.768 51 S HN 0.661 nan 8.310 nan 0.000 0.534 52 S N 0.713 116.399 115.700 -0.023 0.000 2.612 52 S HA 0.448 4.918 4.470 -0.000 0.000 0.253 52 S C 1.508 176.086 174.600 -0.037 0.000 1.346 52 S CA 0.080 58.267 58.200 -0.021 0.000 0.976 52 S CB 0.115 63.308 63.200 -0.011 0.000 0.949 52 S HN 1.134 nan 8.310 nan 0.000 0.584 53 A N 1.689 124.489 122.820 -0.032 0.000 2.084 53 A HA -0.094 4.226 4.320 -0.000 0.000 0.221 53 A C 1.596 179.130 177.584 -0.084 0.000 1.161 53 A CA 1.742 53.753 52.037 -0.044 0.000 0.653 53 A CB -0.687 18.300 19.000 -0.022 0.000 0.802 53 A HN 0.838 nan 8.150 nan 0.000 0.457 54 N N -0.642 118.005 118.700 -0.089 0.000 2.159 54 N HA 0.091 4.831 4.740 -0.000 0.000 0.217 54 N C -0.804 174.613 175.510 -0.156 0.000 1.223 54 N CA -0.020 52.926 53.050 -0.173 0.000 0.896 54 N CB 0.410 38.832 38.487 -0.109 0.000 1.064 54 N HN 0.369 nan 8.380 nan 0.000 0.518 55 N N 0.723 119.368 118.700 -0.092 0.000 2.229 55 N HA 0.373 5.113 4.740 -0.000 0.000 0.298 55 N C -0.613 174.862 175.510 -0.059 0.000 1.114 55 N CA -0.332 52.682 53.050 -0.060 0.000 0.776 55 N CB 2.428 40.901 38.487 -0.023 0.000 1.501 55 N HN -0.103 nan 8.380 nan 0.000 0.474 56 R N 0.545 121.019 120.500 -0.044 0.000 2.732 56 R HA 0.501 4.841 4.340 -0.000 0.000 0.278 56 R C -0.515 175.760 176.300 -0.041 0.000 0.976 56 R CA -0.744 55.311 56.100 -0.075 0.000 0.963 56 R CB 2.101 32.346 30.300 -0.092 0.000 1.150 56 R HN 0.444 nan 8.270 nan 0.000 0.478 57 K N 2.134 122.469 120.400 -0.108 0.000 2.565 57 K HA 0.263 4.583 4.320 -0.000 0.000 0.249 57 K C -1.676 174.882 176.600 -0.070 0.000 0.958 57 K CA -0.548 55.734 56.287 -0.008 0.000 0.806 57 K CB 0.994 33.501 32.500 0.011 0.000 1.194 57 K HN 0.412 nan 8.250 nan 0.000 0.434 58 Y N 1.268 121.589 120.300 0.035 0.000 2.320 58 Y HA 0.357 4.907 4.550 0.000 0.000 0.324 58 Y C 0.103 176.037 175.900 0.056 0.000 1.190 58 Y CA -0.018 58.111 58.100 0.048 0.000 1.215 58 Y CB 2.210 40.698 38.460 0.048 0.000 1.221 58 Y HN 0.441 nan 8.280 nan 0.000 0.486 59 T N 2.286 116.972 114.554 0.219 0.000 2.937 59 T HA 0.597 4.947 4.350 -0.000 0.000 0.297 59 T C -1.247 173.556 174.700 0.173 0.000 0.991 59 T CA -0.712 61.485 62.100 0.162 0.000 0.990 59 T CB 0.912 69.848 68.868 0.114 0.000 0.991 59 T HN 0.306 nan 8.240 nan 0.000 0.440 60 V N 3.658 123.668 119.914 0.159 0.000 2.638 60 V HA 0.631 4.751 4.120 -0.000 0.000 0.306 60 V C -0.608 175.572 176.094 0.142 0.000 1.052 60 V CA -0.971 61.424 62.300 0.159 0.000 0.885 60 V CB 2.181 34.090 31.823 0.142 0.000 0.999 60 V HN 0.793 nan 8.190 nan 0.000 0.424 61 K N 2.955 123.447 120.400 0.154 0.000 2.477 61 K HA 0.916 5.236 4.320 -0.000 0.000 0.255 61 K C -1.764 174.921 176.600 0.142 0.000 0.952 61 K CA -0.908 55.467 56.287 0.147 0.000 0.826 61 K CB 3.030 35.628 32.500 0.163 0.000 1.331 61 K HN 0.369 nan 8.250 nan 0.000 0.437 62 V N 0.982 120.966 119.914 0.118 0.000 2.841 62 V HA 0.351 4.471 4.120 -0.000 0.000 0.310 62 V C -1.103 175.013 176.094 0.036 0.000 1.090 62 V CA -0.836 61.516 62.300 0.086 0.000 0.930 62 V CB 2.037 33.897 31.823 0.061 0.000 1.014 62 V HN 0.761 nan 8.190 nan 0.000 0.425 63 E N 1.904 122.095 120.200 -0.014 0.000 2.191 63 E HA 0.684 5.034 4.350 -0.000 0.000 0.263 63 E C -1.631 174.833 176.600 -0.226 0.000 0.881 63 E CA -0.388 55.900 56.400 -0.187 0.000 0.757 63 E CB 2.293 31.886 29.700 -0.177 0.000 1.147 63 E HN 0.483 nan 8.360 nan 0.000 0.414 64 V N 5.877 125.605 119.914 -0.310 0.000 2.495 64 V HA 0.502 4.622 4.120 -0.000 0.000 0.298 64 V C -2.381 173.393 176.094 -0.534 0.000 1.031 64 V CA -1.811 60.208 62.300 -0.469 0.000 0.871 64 V CB 1.746 33.441 31.823 -0.214 0.000 0.988 64 V HN 0.609 nan 8.190 nan 0.000 0.432 65 P HA 0.448 nan 4.420 nan 0.000 0.301 65 P C -1.321 175.577 177.300 -0.669 0.000 1.350 65 P CA -1.051 61.693 63.100 -0.593 0.000 0.941 65 P CB 1.479 32.870 31.700 -0.515 0.000 1.128 66 K N 2.301 122.156 120.400 -0.909 0.000 2.211 66 K HA 0.348 4.668 4.320 -0.000 0.000 0.275 66 K C -0.652 175.581 176.600 -0.611 0.000 1.024 66 K CA -0.560 55.113 56.287 -1.023 0.000 0.887 66 K CB 0.870 32.219 32.500 -1.917 0.000 1.084 66 K HN 0.249 nan 8.250 nan 0.000 0.463 67 V N 2.320 122.000 119.914 -0.389 0.000 2.686 67 V HA 0.752 4.872 4.120 -0.000 0.000 0.295 67 V C 0.473 176.449 176.094 -0.197 0.000 1.057 67 V CA -0.485 61.667 62.300 -0.247 0.000 1.012 67 V CB 1.069 32.798 31.823 -0.157 0.000 1.006 67 V HN 0.962 nan 8.190 nan 0.000 0.477 68 A N 2.731 125.466 122.820 -0.141 0.000 2.483 68 A HA 0.791 5.111 4.320 -0.000 0.000 0.306 68 A C -0.643 176.903 177.584 -0.064 0.000 1.137 68 A CA -0.572 51.409 52.037 -0.093 0.000 0.626 68 A CB 1.260 20.208 19.000 -0.087 0.000 1.352 68 A HN 0.657 nan 8.150 nan 0.000 0.508 69 T N 1.407 115.936 114.554 -0.043 0.000 2.812 69 T HA 0.562 4.912 4.350 -0.000 0.000 0.282 69 T C -0.482 174.205 174.700 -0.021 0.000 0.990 69 T CA -0.275 61.807 62.100 -0.030 0.000 0.960 69 T CB 1.388 70.242 68.868 -0.023 0.000 0.948 69 T HN 0.667 nan 8.240 nan 0.000 0.438 70 Q N 2.608 122.398 119.800 -0.017 0.000 2.243 70 Q HA 0.615 4.955 4.340 -0.000 0.000 0.252 70 Q C -1.417 174.579 176.000 -0.005 0.000 0.909 70 Q CA -0.628 55.170 55.803 -0.008 0.000 0.922 70 Q CB 0.931 29.666 28.738 -0.005 0.000 1.215 70 Q HN 0.514 nan 8.270 nan 0.000 0.427 71 V N 3.610 123.523 119.914 -0.001 0.000 2.577 71 V HA 0.446 4.566 4.120 -0.000 0.000 0.303 71 V C -0.872 175.223 176.094 0.002 0.000 1.042 71 V CA -0.759 61.540 62.300 -0.001 0.000 0.872 71 V CB 1.657 33.480 31.823 -0.001 0.000 0.998 71 V HN 0.839 nan 8.190 nan 0.000 0.423 72 Q N 2.039 121.840 119.800 0.002 0.000 2.280 72 Q HA 0.518 4.858 4.340 -0.000 0.000 0.259 72 Q C 0.564 176.566 176.000 0.003 0.000 0.964 72 Q CA 0.014 55.819 55.803 0.003 0.000 0.844 72 Q CB 1.955 30.695 28.738 0.004 0.000 1.334 72 Q HN 1.314 nan 8.270 nan 0.000 0.423 73 G N 2.002 110.804 108.800 0.003 0.000 2.341 73 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.292 73 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.292 73 G C 0.719 175.620 174.900 0.002 0.000 1.021 73 G CA 0.791 45.892 45.100 0.002 0.000 0.905 73 G HN 1.522 nan 8.290 nan 0.000 0.508 74 G N -3.263 105.538 108.800 0.001 0.000 2.143 74 G HA2 0.033 3.993 3.960 -0.000 0.000 0.248 74 G HA3 0.033 3.993 3.960 -0.000 0.000 0.248 74 G C 0.209 175.109 174.900 -0.000 0.000 0.991 74 G CA 0.510 45.610 45.100 0.000 0.000 0.689 74 G HN 1.770 nan 8.290 nan 0.000 0.522 75 V N 1.037 120.951 119.914 -0.000 0.000 2.378 75 V HA 0.565 4.685 4.120 -0.000 0.000 0.288 75 V C 0.189 176.281 176.094 -0.002 0.000 1.016 75 V CA -0.758 61.541 62.300 -0.001 0.000 0.840 75 V CB 1.536 33.358 31.823 -0.001 0.000 0.994 75 V HN 0.521 nan 8.190 nan 0.000 0.431 76 E N 5.911 126.109 120.200 -0.004 0.000 2.204 76 E HA 0.817 5.167 4.350 -0.000 0.000 0.276 76 E C -1.319 175.276 176.600 -0.007 0.000 0.974 76 E CA -0.803 55.593 56.400 -0.006 0.000 0.815 76 E CB 2.416 32.111 29.700 -0.007 0.000 1.119 76 E HN 0.488 nan 8.360 nan 0.000 0.393 77 L N 2.523 123.740 121.223 -0.009 0.000 2.422 77 L HA 0.444 4.784 4.340 -0.000 0.000 0.264 77 L C -2.454 174.406 176.870 -0.018 0.000 0.984 77 L CA -2.593 52.240 54.840 -0.011 0.000 0.819 77 L CB 2.989 45.043 42.059 -0.008 0.000 1.330 77 L HN 0.494 nan 8.230 nan 0.000 0.410 78 P HA 0.185 nan 4.420 nan 0.000 0.281 78 P C -1.011 176.268 177.300 -0.034 0.000 1.286 78 P CA -0.086 62.997 63.100 -0.029 0.000 0.772 78 P CB 1.195 32.880 31.700 -0.026 0.000 0.862 79 V N 0.702 120.588 119.914 -0.047 0.000 3.167 79 V HA 0.928 5.048 4.120 -0.000 0.000 0.310 79 V C -0.597 175.444 176.094 -0.088 0.000 1.207 79 V CA -1.678 60.592 62.300 -0.050 0.000 1.059 79 V CB 1.501 33.304 31.823 -0.033 0.000 1.079 79 V HN 0.523 nan 8.190 nan 0.000 0.446 80 A N 0.069 122.832 122.820 -0.095 0.000 2.292 80 A HA 0.853 5.173 4.320 -0.000 0.000 0.319 80 A C 1.076 178.572 177.584 -0.147 0.000 1.206 80 A CA -0.050 51.886 52.037 -0.168 0.000 0.835 80 A CB 1.211 20.112 19.000 -0.165 0.000 1.164 80 A HN 2.004 nan 8.150 nan 0.000 0.505 81 A N 2.929 125.596 122.820 -0.255 0.000 1.968 81 A HA 0.321 4.641 4.320 -0.000 0.000 0.217 81 A C 0.752 178.370 177.584 0.058 0.000 1.169 81 A CA 1.370 53.329 52.037 -0.130 0.000 0.638 81 A CB -0.299 18.577 19.000 -0.207 0.000 0.812 81 A HN 1.360 nan 8.150 nan 0.000 0.446 82 W N -3.603 117.675 121.300 -0.035 0.000 2.882 82 W HA 0.675 5.335 4.660 -0.000 0.000 0.382 82 W C -1.230 175.245 176.519 -0.073 0.000 1.143 82 W CA -1.119 56.214 57.345 -0.020 0.000 1.155 82 W CB 0.246 29.704 29.460 -0.004 0.000 1.466 82 W HN -0.102 nan 8.180 nan 0.000 0.570 83 R N 0.876 121.637 120.500 0.434 0.000 2.774 83 R HA 0.590 4.930 4.340 -0.000 0.000 0.272 83 R C -0.740 175.629 176.300 0.116 0.000 1.000 83 R CA -0.594 55.542 56.100 0.060 0.000 0.906 83 R CB 2.571 32.667 30.300 -0.340 0.000 1.227 83 R HN 0.534 nan 8.270 nan 0.000 0.468 84 S N 0.476 116.158 115.700 -0.030 0.000 2.566 84 S HA 0.641 5.111 4.470 -0.000 0.000 0.298 84 S C -1.252 173.281 174.600 -0.113 0.000 1.083 84 S CA -0.800 57.440 58.200 0.067 0.000 0.978 84 S CB 1.181 64.457 63.200 0.127 0.000 1.073 84 S HN 0.453 nan 8.310 nan 0.000 0.491 85 Y N 1.400 121.731 120.300 0.051 0.000 2.350 85 Y HA 0.644 5.194 4.550 0.000 0.000 0.338 85 Y C 0.074 175.993 175.900 0.033 0.000 0.961 85 Y CA -1.027 57.099 58.100 0.042 0.000 1.100 85 Y CB 1.934 40.420 38.460 0.043 0.000 1.179 85 Y HN 0.654 nan 8.280 nan 0.000 0.454 86 M N 4.023 123.729 119.600 0.176 0.000 2.465 86 M HA 0.531 5.011 4.480 -0.000 0.000 0.316 86 M C -1.826 174.555 176.300 0.135 0.000 1.121 86 M CA -0.459 54.909 55.300 0.112 0.000 0.934 86 M CB 1.923 34.548 32.600 0.041 0.000 1.692 86 M HN 0.931 nan 8.290 nan 0.000 0.444 87 N N 4.767 123.537 118.700 0.117 0.000 2.431 87 N HA 0.700 5.440 4.740 -0.000 0.000 0.275 87 N C -1.726 173.849 175.510 0.108 0.000 1.091 87 N CA -0.554 52.567 53.050 0.118 0.000 0.922 87 N CB 1.617 40.177 38.487 0.122 0.000 1.666 87 N HN 0.847 nan 8.380 nan 0.000 0.484 88 M N -0.194 119.473 119.600 0.112 0.000 2.644 88 M HA 0.642 5.122 4.480 -0.000 0.000 0.273 88 M C -1.824 174.542 176.300 0.111 0.000 1.253 88 M CA -0.605 54.762 55.300 0.111 0.000 0.852 88 M CB 2.510 35.186 32.600 0.127 0.000 1.708 88 M HN 0.329 nan 8.290 nan 0.000 0.471 89 E N 1.406 121.667 120.200 0.102 0.000 2.256 89 E HA 0.678 5.028 4.350 -0.000 0.000 0.268 89 E C -2.025 174.638 176.600 0.105 0.000 0.877 89 E CA -0.950 55.513 56.400 0.106 0.000 0.757 89 E CB 3.204 32.954 29.700 0.084 0.000 1.183 89 E HN 0.610 nan 8.360 nan 0.000 0.418 90 L N 1.663 122.970 121.223 0.140 0.000 2.386 90 L HA 0.517 4.857 4.340 -0.000 0.000 0.271 90 L C -1.116 175.858 176.870 0.174 0.000 0.993 90 L CA -0.141 54.775 54.840 0.127 0.000 0.819 90 L CB 2.228 44.344 42.059 0.095 0.000 1.294 90 L HN 0.428 nan 8.230 nan 0.000 0.414 91 T N 6.098 120.723 114.554 0.119 0.000 2.792 91 T HA 0.734 5.084 4.350 -0.000 0.000 0.280 91 T C -0.574 174.186 174.700 0.100 0.000 0.990 91 T CA -0.091 62.072 62.100 0.104 0.000 0.960 91 T CB 0.919 69.826 68.868 0.066 0.000 0.939 91 T HN 0.448 nan 8.240 nan 0.000 0.439 92 I N 4.410 125.046 120.570 0.109 0.000 2.534 92 I HA 0.351 4.521 4.170 -0.000 0.000 0.288 92 I C -2.463 173.682 176.117 0.048 0.000 1.077 92 I CA -2.465 58.890 61.300 0.091 0.000 1.051 92 I CB 2.925 41.006 38.000 0.136 0.000 1.234 92 I HN 0.362 nan 8.210 nan 0.000 0.425 93 P HA 0.012 nan 4.420 nan 0.000 0.271 93 P C 0.731 177.966 177.300 -0.109 0.000 1.238 93 P CA -0.107 62.974 63.100 -0.032 0.000 0.794 93 P CB 0.779 32.523 31.700 0.074 0.000 0.959 94 V N 0.108 119.811 119.914 -0.352 0.000 2.951 94 V HA -0.108 4.012 4.120 -0.000 0.000 0.255 94 V C 1.276 177.178 176.094 -0.320 0.000 1.088 94 V CA 1.424 63.478 62.300 -0.410 0.000 1.109 94 V CB -1.054 30.402 31.823 -0.612 0.000 0.724 94 V HN 0.455 nan 8.190 nan 0.000 0.471 95 F N 0.960 120.922 119.950 0.020 0.000 2.802 95 F HA 0.350 4.877 4.527 -0.000 0.000 0.300 95 F C 1.401 177.212 175.800 0.018 0.000 1.168 95 F CA -0.113 57.897 58.000 0.017 0.000 1.433 95 F CB -1.022 37.986 39.000 0.013 0.000 1.115 95 F HN 0.053 nan 8.300 nan 0.000 0.582 96 A N 1.040 123.953 122.820 0.155 0.000 2.451 96 A HA 0.391 4.711 4.320 -0.000 0.000 0.266 96 A C 0.839 178.474 177.584 0.086 0.000 1.119 96 A CA -0.091 52.010 52.037 0.107 0.000 0.786 96 A CB -0.466 18.579 19.000 0.075 0.000 1.061 96 A HN 0.300 nan 8.150 nan 0.000 0.503 97 T N 0.720 115.321 114.554 0.079 0.000 2.816 97 T HA 0.151 4.501 4.350 -0.000 0.000 0.282 97 T C 0.976 175.702 174.700 0.044 0.000 0.993 97 T CA 0.165 62.300 62.100 0.058 0.000 0.994 97 T CB 0.364 69.261 68.868 0.048 0.000 1.025 97 T HN 0.581 nan 8.240 nan 0.000 0.529 98 N N 0.386 119.107 118.700 0.035 0.000 2.205 98 N HA -0.102 4.638 4.740 -0.000 0.000 0.186 98 N C 1.232 176.753 175.510 0.017 0.000 1.015 98 N CA 1.366 54.431 53.050 0.026 0.000 0.862 98 N CB -0.120 38.381 38.487 0.022 0.000 0.986 98 N HN 0.611 nan 8.380 nan 0.000 0.429 99 D N 0.332 120.742 120.400 0.017 0.000 2.178 99 D HA -0.101 4.539 4.640 -0.000 0.000 0.202 99 D C 1.124 177.429 176.300 0.008 0.000 0.974 99 D CA 0.820 54.826 54.000 0.010 0.000 0.841 99 D CB -0.228 40.578 40.800 0.010 0.000 0.953 99 D HN 0.262 nan 8.370 nan 0.000 0.478 100 D N 0.011 120.421 120.400 0.018 0.000 2.117 100 D HA -0.099 4.541 4.640 -0.000 0.000 0.198 100 D C 2.196 178.501 176.300 0.007 0.000 0.982 100 D CA 0.557 54.567 54.000 0.017 0.000 0.828 100 D CB -0.470 40.351 40.800 0.035 0.000 0.967 100 D HN 0.216 nan 8.370 nan 0.000 0.464 101 C N 1.457 120.761 119.300 0.008 0.000 2.413 101 C HA -0.093 4.367 4.460 -0.000 0.000 0.276 101 C C 2.951 177.924 174.990 -0.029 0.000 1.248 101 C CA 0.697 59.708 59.018 -0.011 0.000 1.742 101 C CB -1.079 26.657 27.740 -0.007 0.000 2.017 101 C HN 0.365 nan 8.230 nan 0.000 0.481 102 A N 0.405 123.213 122.820 -0.019 0.000 1.892 102 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 102 A C 2.063 179.631 177.584 -0.028 0.000 1.188 102 A CA 2.098 54.120 52.037 -0.025 0.000 0.631 102 A CB -0.806 18.185 19.000 -0.016 0.000 0.822 102 A HN 0.506 nan 8.150 nan 0.000 0.447 103 L N -0.110 121.101 121.223 -0.020 0.000 2.042 103 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 103 L C 2.285 179.136 176.870 -0.031 0.000 1.076 103 L CA 1.820 56.647 54.840 -0.021 0.000 0.749 103 L CB -0.402 41.650 42.059 -0.013 0.000 0.893 103 L HN 0.475 nan 8.230 nan 0.000 0.432 104 I N -1.908 118.642 120.570 -0.032 0.000 2.179 104 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 104 I C 2.337 178.421 176.117 -0.056 0.000 1.088 104 I CA 1.247 62.522 61.300 -0.042 0.000 1.357 104 I CB -0.422 37.554 38.000 -0.041 0.000 1.051 104 I HN 0.066 nan 8.210 nan 0.000 0.409 105 V N 1.017 120.895 119.914 -0.059 0.000 2.282 105 V HA -0.334 3.786 4.120 -0.000 0.000 0.249 105 V C 2.455 178.519 176.094 -0.050 0.000 1.057 105 V CA 1.923 64.185 62.300 -0.062 0.000 1.032 105 V CB -0.748 31.037 31.823 -0.064 0.000 0.645 105 V HN 0.402 nan 8.190 nan 0.000 0.447 106 K N 0.030 120.404 120.400 -0.044 0.000 2.103 106 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 106 K C 2.285 178.854 176.600 -0.053 0.000 1.048 106 K CA 1.475 57.738 56.287 -0.040 0.000 0.930 106 K CB -0.413 32.067 32.500 -0.033 0.000 0.716 106 K HN 0.504 nan 8.250 nan 0.000 0.444 107 A N 1.627 124.410 122.820 -0.062 0.000 1.930 107 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 107 A C 2.130 179.637 177.584 -0.129 0.000 1.175 107 A CA 1.101 53.087 52.037 -0.084 0.000 0.627 107 A CB -0.523 18.432 19.000 -0.075 0.000 0.815 107 A HN 0.134 nan 8.150 nan 0.000 0.443 108 L N -0.981 120.172 121.223 -0.115 0.000 2.056 108 L HA -0.239 4.101 4.340 -0.000 0.000 0.207 108 L C 2.838 179.622 176.870 -0.144 0.000 1.078 108 L CA 1.605 56.349 54.840 -0.159 0.000 0.749 108 L CB -0.994 41.037 42.059 -0.047 0.000 0.901 108 L HN 0.491 nan 8.230 nan 0.000 0.433 109 Q N 0.283 120.058 119.800 -0.040 0.000 2.084 109 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 109 Q C 2.352 178.351 176.000 -0.003 0.000 0.978 109 Q CA 1.476 57.295 55.803 0.025 0.000 0.844 109 Q CB -0.498 28.247 28.738 0.011 0.000 0.898 109 Q HN 0.612 nan 8.270 nan 0.000 0.426 110 G N 1.247 110.012 108.800 -0.058 0.000 2.553 110 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.218 110 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.218 110 G C 1.613 176.446 174.900 -0.112 0.000 1.195 110 G CA 1.911 46.969 45.100 -0.070 0.000 0.779 110 G HN 0.531 nan 8.290 nan 0.000 0.577 111 T N -1.669 112.730 114.554 -0.258 0.000 2.788 111 T HA -0.038 4.312 4.350 -0.000 0.000 0.268 111 T C 1.961 176.509 174.700 -0.252 0.000 1.044 111 T CA 1.298 63.176 62.100 -0.370 0.000 1.139 111 T CB -0.343 68.118 68.868 -0.677 0.000 0.867 111 T HN 0.099 nan 8.240 nan 0.000 0.454 112 F N 1.566 121.513 119.950 -0.005 0.000 2.776 112 F HA 0.464 4.991 4.527 -0.000 0.000 0.300 112 F C 1.153 176.953 175.800 -0.000 0.000 1.116 112 F CA -1.262 56.738 58.000 0.000 0.000 1.375 112 F CB -0.342 38.659 39.000 0.002 0.000 1.109 112 F HN 0.158 nan 8.300 nan 0.000 0.585 113 K N 1.894 122.387 120.400 0.156 0.000 2.448 113 K HA 0.040 4.360 4.320 -0.000 0.000 0.278 113 K C 0.286 176.932 176.600 0.078 0.000 1.009 113 K CA -0.033 56.310 56.287 0.093 0.000 0.995 113 K CB 0.505 33.032 32.500 0.045 0.000 0.917 113 K HN 0.163 nan 8.250 nan 0.000 0.481 114 T N 1.591 116.182 114.554 0.062 0.000 2.939 114 T HA 0.188 4.538 4.350 -0.000 0.000 0.319 114 T C 1.256 175.979 174.700 0.038 0.000 1.082 114 T CA 0.020 62.150 62.100 0.050 0.000 1.133 114 T CB 0.712 69.603 68.868 0.038 0.000 1.019 114 T HN 0.891 nan 8.240 nan 0.000 0.548 115 G N 2.464 111.286 108.800 0.036 0.000 2.417 115 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.233 115 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.233 115 G C 0.230 175.141 174.900 0.017 0.000 1.103 115 G CA -0.047 45.068 45.100 0.025 0.000 0.647 115 G HN 0.843 nan 8.290 nan 0.000 0.512 116 N N 1.910 120.622 118.700 0.020 0.000 2.503 116 N HA 0.429 5.169 4.740 -0.000 0.000 0.267 116 N C -1.484 174.033 175.510 0.011 0.000 1.214 116 N CA -1.150 51.903 53.050 0.006 0.000 0.959 116 N CB 1.163 39.651 38.487 0.001 0.000 1.142 116 N HN 0.097 nan 8.380 nan 0.000 0.455 117 P HA 0.056 nan 4.420 nan 0.000 0.221 117 P C 1.188 178.490 177.300 0.004 0.000 1.150 117 P CA 0.698 63.780 63.100 -0.029 0.000 0.800 117 P CB 0.400 32.059 31.700 -0.069 0.000 0.787 118 I N -0.107 120.483 120.570 0.032 0.000 2.113 118 I HA -0.256 3.914 4.170 -0.000 0.000 0.238 118 I C 2.387 178.576 176.117 0.120 0.000 1.070 118 I CA 1.580 62.931 61.300 0.086 0.000 1.332 118 I CB -0.915 37.157 38.000 0.120 0.000 1.044 118 I HN -0.097 nan 8.210 nan 0.000 0.402 119 A N 0.552 123.459 122.820 0.146 0.000 1.948 119 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 119 A C 2.377 180.014 177.584 0.089 0.000 1.177 119 A CA 2.753 54.878 52.037 0.146 0.000 0.636 119 A CB -1.319 17.769 19.000 0.146 0.000 0.815 119 A HN 0.558 nan 8.150 nan 0.000 0.449 120 T N -1.658 112.939 114.554 0.072 0.000 2.851 120 T HA 0.220 4.570 4.350 -0.000 0.000 0.262 120 T C 2.078 176.825 174.700 0.079 0.000 1.043 120 T CA 1.233 63.373 62.100 0.066 0.000 1.140 120 T CB -0.573 68.328 68.868 0.054 0.000 0.872 120 T HN 0.556 nan 8.240 nan 0.000 0.446 121 A N 1.828 124.696 122.820 0.079 0.000 1.877 121 A HA 0.047 4.367 4.320 -0.000 0.000 0.216 121 A C 2.360 179.994 177.584 0.085 0.000 1.186 121 A CA 1.346 53.442 52.037 0.099 0.000 0.620 121 A CB -0.936 18.113 19.000 0.082 0.000 0.822 121 A HN 0.544 nan 8.150 nan 0.000 0.443 122 I N -0.139 120.476 120.570 0.074 0.000 2.179 122 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 122 I C 2.807 178.953 176.117 0.049 0.000 1.088 122 I CA 1.174 62.509 61.300 0.058 0.000 1.357 122 I CB -0.320 37.711 38.000 0.052 0.000 1.051 122 I HN 0.333 nan 8.210 nan 0.000 0.409 123 A N 0.421 123.273 122.820 0.052 0.000 2.172 123 A HA 0.111 4.431 4.320 -0.000 0.000 0.216 123 A C 2.171 179.784 177.584 0.048 0.000 1.154 123 A CA 1.415 53.480 52.037 0.047 0.000 0.701 123 A CB -0.510 18.518 19.000 0.047 0.000 0.789 123 A HN 0.441 nan 8.150 nan 0.000 0.465 124 A N -1.082 121.772 122.820 0.056 0.000 2.387 124 A HA 0.283 4.603 4.320 -0.000 0.000 0.234 124 A C 0.728 178.335 177.584 0.038 0.000 1.253 124 A CA 0.088 52.156 52.037 0.051 0.000 0.894 124 A CB -0.326 18.716 19.000 0.071 0.000 0.963 124 A HN 0.405 nan 8.150 nan 0.000 0.508 125 N N 0.074 118.794 118.700 0.034 0.000 2.725 125 N HA -0.133 4.607 4.740 -0.000 0.000 0.251 125 N C -0.345 175.184 175.510 0.031 0.000 1.031 125 N CA 1.208 54.269 53.050 0.019 0.000 0.720 125 N CB -1.030 37.457 38.487 0.001 0.000 0.930 125 N HN 0.440 nan 8.380 nan 0.000 0.543 126 S N -2.132 113.604 115.700 0.059 0.000 2.704 126 S HA 0.870 5.340 4.470 -0.000 0.000 0.296 126 S C 0.648 175.316 174.600 0.113 0.000 1.138 126 S CA -0.042 58.210 58.200 0.086 0.000 0.875 126 S CB 2.160 65.434 63.200 0.122 0.000 1.151 126 S HN 0.414 nan 8.310 nan 0.000 0.500 127 G N 0.393 109.287 108.800 0.156 0.000 3.039 127 G HA2 0.600 4.560 3.960 -0.000 0.000 0.159 127 G HA3 0.600 4.560 3.960 -0.000 0.000 0.159 127 G C -0.920 174.085 174.900 0.175 0.000 1.284 127 G CA -0.464 44.719 45.100 0.139 0.000 0.996 127 G HN 0.521 nan 8.290 nan 0.000 0.592 128 I N 0.088 120.724 120.570 0.111 0.000 2.664 128 I HA 0.588 4.758 4.170 -0.000 0.000 0.308 128 I C -0.218 175.965 176.117 0.111 0.000 0.984 128 I CA -0.783 60.509 61.300 -0.013 0.000 1.213 128 I CB 0.863 38.836 38.000 -0.046 0.000 1.379 128 I HN 0.707 nan 8.210 nan 0.000 0.501 129 Y N 0.000 120.305 120.300 0.008 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.104 58.100 0.006 0.000 1.940 129 Y CB 0.000 38.464 38.460 0.006 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758