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 1nyu_1_B DATA FIRST_RESID 2 DATA SEQUENCE LEcDGKVXIc cKKQFFVSFK DIGWNDWIIA PSGYHANYcE GEcPSHIXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXLKSCc VPTKLRPMSM LYYDDGQNII DATA SEQUENCE KKDIQNMIVE EcGcS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.854 176.870 -0.027 0.000 1.165 2 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 2 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 3 E N 1.599 121.783 120.200 -0.027 0.000 2.392 3 E HA 0.390 4.741 4.350 0.001 0.000 0.259 3 E C -0.256 176.322 176.600 -0.037 0.000 1.108 3 E CA 0.116 56.496 56.400 -0.033 0.000 0.916 3 E CB 1.439 31.123 29.700 -0.028 0.000 0.989 3 E HN 0.628 nan 8.360 nan 0.000 0.432 4 c N 0.232 118.804 118.600 -0.047 0.000 2.347 4 c HA 0.846 5.417 4.570 0.001 0.000 0.366 4 c C 0.694 174.765 174.090 -0.032 0.000 1.241 4 c CA 0.831 57.131 56.329 -0.048 0.000 2.360 4 c CB 0.606 43.068 42.510 -0.079 0.000 2.290 4 c HN 1.102 nan 8.230 nan 0.000 0.587 5 D N -0.701 119.682 120.400 -0.028 0.000 2.992 5 D HA 0.512 5.152 4.640 0.001 0.000 0.349 5 D C 0.053 176.343 176.300 -0.016 0.000 1.393 5 D CA 0.007 53.997 54.000 -0.017 0.000 0.887 5 D CB 0.051 40.843 40.800 -0.013 0.000 1.447 5 D HN 1.252 nan 8.370 nan 0.000 0.524 6 G N 0.021 108.816 108.800 -0.009 0.000 2.164 6 G HA2 0.529 4.490 3.960 0.001 0.000 0.259 6 G HA3 0.529 4.490 3.960 0.001 0.000 0.259 6 G C 0.600 175.494 174.900 -0.011 0.000 0.894 6 G CA 1.113 46.208 45.100 -0.007 0.000 0.961 6 G HN 1.350 nan 8.290 nan 0.000 0.369 7 K N 0.974 121.367 120.400 -0.011 0.000 2.436 7 K HA 0.600 4.921 4.320 0.001 0.000 0.282 7 K C 0.509 177.103 176.600 -0.010 0.000 1.044 7 K CA 0.432 56.711 56.287 -0.013 0.000 1.028 7 K CB 0.260 32.753 32.500 -0.011 0.000 0.919 7 K HN 1.765 nan 8.250 nan 0.000 0.474 11 c N 2.911 121.503 118.600 -0.014 0.000 2.227 11 c HA 0.816 5.386 4.570 0.001 0.000 0.333 11 c C 0.678 174.752 174.090 -0.026 0.000 1.145 11 c CA -0.444 55.875 56.329 -0.017 0.000 1.643 11 c CB -1.710 40.795 42.510 -0.008 0.000 2.185 11 c HN 2.147 nan 8.230 nan 0.000 0.497 12 c N 5.042 123.616 118.600 -0.043 0.000 2.871 12 c HA 0.778 5.348 4.570 0.001 0.000 0.351 12 c C -0.549 173.488 174.090 -0.087 0.000 1.338 12 c CA -0.855 55.440 56.329 -0.057 0.000 1.686 12 c CB 1.222 43.695 42.510 -0.062 0.000 2.135 12 c HN 0.952 nan 8.230 nan 0.000 0.476 13 K N 0.863 121.207 120.400 -0.094 0.000 2.235 13 K HA 0.636 4.956 4.320 0.001 0.000 0.266 13 K C -0.413 176.074 176.600 -0.187 0.000 0.980 13 K CA -0.079 56.135 56.287 -0.122 0.000 0.849 13 K CB 1.001 33.462 32.500 -0.065 0.000 1.098 13 K HN 1.000 nan 8.250 nan 0.000 0.445 14 K N 2.396 122.575 120.400 -0.368 0.000 2.264 14 K HA 0.326 4.646 4.320 0.001 0.000 0.277 14 K C -0.126 176.359 176.600 -0.192 0.000 1.067 14 K CA -0.300 55.707 56.287 -0.467 0.000 0.900 14 K CB 0.868 32.630 32.500 -1.230 0.000 1.124 14 K HN 0.812 nan 8.250 nan 0.000 0.469 15 Q N 1.982 121.781 119.800 -0.003 0.000 2.344 15 Q HA 0.631 4.972 4.340 0.001 0.000 0.253 15 Q C -0.756 175.426 176.000 0.303 0.000 1.050 15 Q CA -0.500 55.395 55.803 0.153 0.000 0.912 15 Q CB -0.055 28.750 28.738 0.113 0.000 1.258 15 Q HN 0.890 nan 8.270 nan 0.000 0.443 16 F N 2.527 122.583 119.950 0.176 0.000 2.540 16 F HA 0.764 5.292 4.527 0.001 0.000 0.317 16 F C -0.903 174.876 175.800 -0.034 0.000 1.104 16 F CA -1.668 56.403 58.000 0.118 0.000 0.913 16 F CB 1.484 40.587 39.000 0.171 0.000 1.170 16 F HN 0.585 nan 8.300 nan 0.000 0.450 17 F N 6.544 125.884 119.950 -1.018 0.000 2.458 17 F HA 0.737 5.264 4.527 0.000 0.000 0.330 17 F C -1.558 173.474 175.800 -1.280 0.000 1.082 17 F CA -0.782 56.542 58.000 -1.125 0.000 0.995 17 F CB 1.656 40.105 39.000 -0.919 0.000 1.170 17 F HN 0.340 nan 8.300 nan 0.000 0.478 18 V N 4.774 123.616 119.914 -1.787 0.000 2.760 18 V HA 0.493 4.614 4.120 0.001 0.000 0.309 18 V C -1.059 174.367 176.094 -1.114 0.000 1.077 18 V CA -0.346 61.256 62.300 -1.163 0.000 0.910 18 V CB 1.913 33.197 31.823 -0.897 0.000 1.008 18 V HN 0.840 nan 8.190 nan 0.000 0.424 19 S N 4.323 119.726 115.700 -0.494 0.000 2.545 19 S HA 0.457 4.928 4.470 0.001 0.000 0.275 19 S C 0.582 175.036 174.600 -0.243 0.000 1.299 19 S CA -0.330 57.701 58.200 -0.282 0.000 1.048 19 S CB 0.599 63.774 63.200 -0.042 0.000 0.938 19 S HN 0.648 nan 8.310 nan 0.000 0.496 20 F N 2.967 122.892 119.950 -0.041 0.000 2.293 20 F HA 0.057 4.585 4.527 0.001 0.000 0.300 20 F C 2.242 178.069 175.800 0.045 0.000 1.086 20 F CA 0.774 58.773 58.000 -0.003 0.000 1.375 20 F CB -0.294 38.730 39.000 0.039 0.000 1.045 20 F HN 0.584 nan 8.300 nan 0.000 0.516 21 K N 0.527 121.057 120.400 0.217 0.000 2.097 21 K HA -0.184 4.137 4.320 0.001 0.000 0.206 21 K C 1.290 177.961 176.600 0.119 0.000 1.049 21 K CA 1.817 58.204 56.287 0.167 0.000 0.933 21 K CB -0.200 32.372 32.500 0.120 0.000 0.717 21 K HN 0.115 nan 8.250 nan 0.000 0.442 22 D N 0.422 120.858 120.400 0.060 0.000 2.378 22 D HA -0.091 4.549 4.640 0.001 0.000 0.222 22 D C 1.248 177.558 176.300 0.017 0.000 0.980 22 D CA 0.663 54.679 54.000 0.026 0.000 0.907 22 D CB 0.283 41.072 40.800 -0.018 0.000 0.899 22 D HN 0.266 nan 8.370 nan 0.000 0.527 23 I N -1.014 119.570 120.570 0.023 0.000 4.139 23 I HA 0.133 4.304 4.170 0.001 0.000 0.335 23 I C 1.583 177.743 176.117 0.072 0.000 1.327 23 I CA 0.332 61.593 61.300 -0.064 0.000 1.112 23 I CB 0.237 38.063 38.000 -0.290 0.000 1.058 23 I HN 0.012 nan 8.210 nan 0.000 0.396 24 G N 0.327 109.265 108.800 0.230 0.000 2.141 24 G HA2 -0.253 3.707 3.960 0.001 0.000 0.231 24 G HA3 -0.253 3.707 3.960 0.001 0.000 0.231 24 G C 0.225 175.531 174.900 0.677 0.000 0.984 24 G CA -0.001 45.329 45.100 0.383 0.000 0.660 24 G HN 0.284 nan 8.290 nan 0.000 0.525 25 W N 1.309 122.746 121.300 0.229 0.000 3.132 25 W HA 0.288 4.949 4.660 0.001 0.000 0.364 25 W C 1.610 178.109 176.519 -0.033 0.000 1.129 25 W CA -0.252 57.215 57.345 0.203 0.000 1.815 25 W CB -0.468 29.035 29.460 0.072 0.000 1.099 25 W HN 0.474 nan 8.180 nan 0.000 0.605 26 N N 0.223 119.109 118.700 0.310 0.000 2.609 26 N HA -0.148 4.593 4.740 0.001 0.000 0.190 26 N C 0.622 176.222 175.510 0.149 0.000 1.157 26 N CA 1.141 54.312 53.050 0.202 0.000 0.918 26 N CB -0.224 38.393 38.487 0.216 0.000 0.978 26 N HN 0.122 nan 8.380 nan 0.000 0.448 27 D N 0.350 120.878 120.400 0.213 0.000 2.201 27 D HA -0.020 4.620 4.640 0.001 0.000 0.209 27 D C 1.675 178.171 176.300 0.327 0.000 0.961 27 D CA 0.557 54.704 54.000 0.245 0.000 0.861 27 D CB -0.285 40.662 40.800 0.244 0.000 0.997 27 D HN 0.535 nan 8.370 nan 0.000 0.486 28 W N 1.077 122.437 121.300 0.099 0.000 3.139 28 W HA 0.309 4.970 4.660 0.000 0.000 0.260 28 W C 0.164 176.798 176.519 0.192 0.000 1.312 28 W CA -0.248 57.217 57.345 0.200 0.000 1.606 28 W CB -0.598 28.890 29.460 0.047 0.000 1.118 28 W HN -0.201 nan 8.180 nan 0.000 0.675 29 I N 1.669 122.064 120.570 -0.291 0.000 2.312 29 I HA 0.099 4.269 4.170 0.001 0.000 0.290 29 I C 0.944 176.976 176.117 -0.141 0.000 1.008 29 I CA -0.818 60.259 61.300 -0.372 0.000 1.226 29 I CB 1.633 39.150 38.000 -0.806 0.000 1.371 29 I HN -0.332 nan 8.210 nan 0.000 0.468 30 I N 5.222 125.710 120.570 -0.135 0.000 2.277 30 I HA 0.108 4.279 4.170 0.001 0.000 0.243 30 I C 1.011 177.120 176.117 -0.013 0.000 1.094 30 I CA 0.906 62.155 61.300 -0.085 0.000 1.393 30 I CB -0.117 37.781 38.000 -0.171 0.000 1.078 30 I HN 0.659 nan 8.210 nan 0.000 0.417 31 A N -0.043 122.773 122.820 -0.006 0.000 2.604 31 A HA 0.675 4.995 4.320 0.001 0.000 0.295 31 A C -2.703 174.939 177.584 0.096 0.000 1.067 31 A CA -1.080 50.998 52.037 0.068 0.000 0.683 31 A CB 0.761 19.791 19.000 0.050 0.000 1.281 31 A HN -0.124 nan 8.150 nan 0.000 0.407 32 P HA 0.244 nan 4.420 nan 0.000 0.277 32 P C 0.500 178.007 177.300 0.344 0.000 1.276 32 P CA -0.078 63.164 63.100 0.238 0.000 0.788 32 P CB 0.890 32.736 31.700 0.243 0.000 1.114 33 S N -1.615 114.234 115.700 0.248 0.000 2.489 33 S HA 0.242 4.712 4.470 0.001 0.000 0.228 33 S C 1.063 175.684 174.600 0.034 0.000 0.995 33 S CA 0.916 59.252 58.200 0.227 0.000 0.934 33 S CB -0.452 62.844 63.200 0.160 0.000 0.771 33 S HN 0.920 nan 8.310 nan 0.000 0.522 34 G N 0.034 108.671 108.800 -0.271 0.000 2.338 34 G HA2 0.484 4.444 3.960 0.001 0.000 0.295 34 G HA3 0.484 4.444 3.960 0.001 0.000 0.295 34 G C -1.682 172.691 174.900 -0.879 0.000 1.461 34 G CA -0.865 43.490 45.100 -1.242 0.000 0.817 34 G HN 0.170 nan 8.290 nan 0.000 0.556 35 Y N -1.381 118.121 120.300 -1.330 0.000 2.693 35 Y HA 0.847 5.398 4.550 0.001 0.000 0.331 35 Y C -0.539 174.827 175.900 -0.889 0.000 1.092 35 Y CA -1.993 55.679 58.100 -0.713 0.000 1.131 35 Y CB 0.671 38.953 38.460 -0.296 0.000 1.318 35 Y HN 0.574 nan 8.280 nan 0.000 0.510 36 H N 0.804 119.638 119.070 -0.394 0.000 2.652 36 H HA 0.675 5.232 4.556 0.001 0.000 0.298 36 H C -0.595 174.575 175.328 -0.263 0.000 1.076 36 H CA 0.039 55.892 56.048 -0.325 0.000 1.360 36 H CB 0.920 30.671 29.762 -0.018 0.000 1.421 36 H HN 0.894 nan 8.280 nan 0.000 0.464 37 A N 4.206 126.847 122.820 -0.297 0.000 2.309 37 A HA 0.351 4.672 4.320 0.001 0.000 0.290 37 A C -0.298 177.426 177.584 0.234 0.000 1.206 37 A CA -0.688 51.346 52.037 -0.004 0.000 0.850 37 A CB 0.010 19.028 19.000 0.030 0.000 1.118 37 A HN 0.722 nan 8.150 nan 0.000 0.523 38 N N 1.693 120.539 118.700 0.245 0.000 2.399 38 N HA 0.517 5.258 4.740 0.001 0.000 0.284 38 N C -1.343 174.320 175.510 0.255 0.000 1.025 38 N CA -0.164 53.025 53.050 0.232 0.000 0.885 38 N CB 1.566 40.133 38.487 0.132 0.000 1.339 38 N HN 0.614 nan 8.380 nan 0.000 0.487 39 Y N -1.292 119.043 120.300 0.058 0.000 2.468 39 Y HA 0.638 5.188 4.550 0.001 0.000 0.342 39 Y C -0.365 175.548 175.900 0.022 0.000 1.021 39 Y CA -1.609 56.510 58.100 0.031 0.000 1.079 39 Y CB 0.391 38.855 38.460 0.006 0.000 1.226 39 Y HN 0.301 nan 8.280 nan 0.000 0.460 40 c N 3.055 121.692 118.600 0.061 0.000 2.373 40 c HA 0.758 5.328 4.570 0.001 0.000 0.354 40 c C 0.346 174.440 174.090 0.007 0.000 1.249 40 c CA 0.237 56.557 56.329 -0.015 0.000 1.784 40 c CB -1.175 41.346 42.510 0.019 0.000 2.408 40 c HN 0.963 nan 8.230 nan 0.000 0.542 41 E N 1.585 121.747 120.200 -0.063 0.000 2.246 41 E HA 0.770 5.121 4.350 0.001 0.000 0.266 41 E C -0.294 176.289 176.600 -0.029 0.000 0.880 41 E CA 0.101 56.493 56.400 -0.014 0.000 0.762 41 E CB 1.598 31.294 29.700 -0.006 0.000 1.180 41 E HN 1.488 nan 8.360 nan 0.000 0.416 42 G N -0.447 108.349 108.800 -0.007 0.000 2.340 42 G HA2 0.626 4.586 3.960 0.001 0.000 0.300 42 G HA3 0.626 4.586 3.960 0.001 0.000 0.300 42 G C -0.400 174.498 174.900 -0.003 0.000 1.488 42 G CA 0.315 45.409 45.100 -0.010 0.000 0.878 42 G HN 1.085 nan 8.290 nan 0.000 0.618 43 E N -1.345 118.853 120.200 -0.004 0.000 2.349 43 E HA 0.645 4.996 4.350 0.001 0.000 0.265 43 E C -0.031 176.567 176.600 -0.002 0.000 1.064 43 E CA 0.050 56.448 56.400 -0.003 0.000 0.886 43 E CB 1.417 31.114 29.700 -0.004 0.000 1.036 43 E HN 1.240 nan 8.360 nan 0.000 0.413 44 c N 2.134 120.733 118.600 -0.000 0.000 2.802 44 c HA 0.793 5.363 4.570 0.001 0.000 0.307 44 c C -2.051 172.040 174.090 0.001 0.000 1.222 44 c CA -0.974 55.356 56.329 0.002 0.000 1.580 44 c CB 1.467 43.980 42.510 0.005 0.000 2.119 44 c HN 0.955 nan 8.230 nan 0.000 0.479 45 P HA 0.306 nan 4.420 nan 0.000 0.273 45 P C 0.257 177.560 177.300 0.005 0.000 1.250 45 P CA -0.071 63.033 63.100 0.008 0.000 0.793 45 P CB 0.548 32.259 31.700 0.019 0.000 1.011 46 S N -1.261 114.434 115.700 -0.009 0.000 2.441 46 S HA -0.079 4.392 4.470 0.001 0.000 0.224 46 S C 1.684 176.264 174.600 -0.034 0.000 1.043 46 S CA 0.348 58.525 58.200 -0.039 0.000 0.948 46 S CB -0.603 62.542 63.200 -0.092 0.000 0.810 46 S HN 0.527 nan 8.310 nan 0.000 0.504 47 H N 1.308 120.379 119.070 0.002 0.000 2.352 47 H HA 0.022 4.579 4.556 0.001 0.000 0.299 47 H C 1.473 176.803 175.328 0.003 0.000 1.097 47 H CA 1.498 57.547 56.048 0.002 0.000 1.311 47 H CB -0.662 29.101 29.762 0.002 0.000 1.377 47 H HN 0.393 nan 8.280 nan 0.000 0.504 78 K N 0.176 120.582 120.400 0.010 0.000 2.525 78 K HA 1.041 5.361 4.320 0.001 0.000 0.254 78 K C -0.303 176.303 176.600 0.010 0.000 0.934 78 K CA 0.488 56.776 56.287 0.001 0.000 0.802 78 K CB 0.875 33.373 32.500 -0.003 0.000 1.295 78 K HN 2.428 nan 8.250 nan 0.000 0.433 79 S N 0.196 115.901 115.700 0.009 0.000 2.578 79 S HA 0.815 5.285 4.470 0.001 0.000 0.301 79 S C -0.084 174.522 174.600 0.010 0.000 1.091 79 S CA -0.630 57.578 58.200 0.013 0.000 1.032 79 S CB 0.716 63.926 63.200 0.017 0.000 1.064 79 S HN 1.060 nan 8.310 nan 0.000 0.508 80 C N 0.948 120.256 119.300 0.012 0.000 2.712 80 C HA 0.632 5.092 4.460 0.001 0.000 0.308 80 C C 0.449 175.447 174.990 0.014 0.000 1.201 80 C CA -1.169 57.857 59.018 0.013 0.000 1.554 80 C CB 0.838 28.587 27.740 0.015 0.000 2.117 80 C HN 0.950 nan 8.230 nan 0.000 0.480 81 c N 3.888 122.496 118.600 0.013 0.000 2.627 81 c HA 0.598 5.169 4.570 0.001 0.000 0.404 81 c C 0.259 174.361 174.090 0.019 0.000 1.340 81 c CA 0.298 56.634 56.329 0.012 0.000 1.758 81 c CB -2.060 40.454 42.510 0.007 0.000 2.501 81 c HN 0.773 nan 8.230 nan 0.000 0.588 82 V N 4.746 124.671 119.914 0.019 0.000 3.007 82 V HA 0.731 4.851 4.120 0.001 0.000 0.311 82 V C -2.641 173.469 176.094 0.026 0.000 1.120 82 V CA -2.202 60.114 62.300 0.027 0.000 0.980 82 V CB 1.877 33.716 31.823 0.026 0.000 1.033 82 V HN 0.695 nan 8.190 nan 0.000 0.429 83 P HA 0.138 nan 4.420 nan 0.000 0.266 83 P C 0.201 177.518 177.300 0.028 0.000 1.215 83 P CA 0.480 63.600 63.100 0.034 0.000 0.763 83 P CB 1.155 32.884 31.700 0.049 0.000 0.806 84 T N 2.105 116.673 114.554 0.022 0.000 3.044 84 T HA 0.056 4.406 4.350 0.001 0.000 0.250 84 T C 0.522 175.234 174.700 0.019 0.000 1.081 84 T CA 0.716 62.827 62.100 0.019 0.000 1.040 84 T CB -0.005 68.871 68.868 0.013 0.000 0.962 84 T HN 0.445 nan 8.240 nan 0.000 0.506 85 K N 0.832 121.246 120.400 0.022 0.000 2.557 85 K HA 0.462 4.783 4.320 0.001 0.000 0.257 85 K C -2.157 174.461 176.600 0.030 0.000 0.933 85 K CA -0.661 55.639 56.287 0.023 0.000 0.820 85 K CB 1.206 33.716 32.500 0.017 0.000 1.330 85 K HN -0.090 nan 8.250 nan 0.000 0.432 86 L N 3.083 124.326 121.223 0.033 0.000 2.313 86 L HA 0.663 5.003 4.340 0.001 0.000 0.268 86 L C -0.172 176.720 176.870 0.037 0.000 1.010 86 L CA -0.503 54.361 54.840 0.041 0.000 0.814 86 L CB 1.560 43.646 42.059 0.044 0.000 1.304 86 L HN 0.764 nan 8.230 nan 0.000 0.441 87 R N 0.248 120.774 120.500 0.045 0.000 2.774 87 R HA 0.714 5.055 4.340 0.001 0.000 0.272 87 R C -3.089 173.240 176.300 0.049 0.000 1.000 87 R CA -1.785 54.339 56.100 0.040 0.000 0.906 87 R CB 1.998 32.319 30.300 0.035 0.000 1.227 87 R HN 0.272 nan 8.270 nan 0.000 0.468 88 P HA 0.235 nan 4.420 nan 0.000 0.278 88 P C -0.902 176.433 177.300 0.058 0.000 1.238 88 P CA -0.527 62.601 63.100 0.047 0.000 0.794 88 P CB 0.800 32.524 31.700 0.040 0.000 0.955 89 M N 1.780 121.417 119.600 0.061 0.000 2.253 89 M HA 0.309 4.790 4.480 0.001 0.000 0.314 89 M C -0.583 175.758 176.300 0.069 0.000 1.019 89 M CA -0.419 54.928 55.300 0.079 0.000 0.932 89 M CB 1.331 33.986 32.600 0.092 0.000 1.606 89 M HN 0.210 nan 8.290 nan 0.000 0.430 90 S N 5.138 120.884 115.700 0.076 0.000 2.565 90 S HA 0.596 5.066 4.470 0.001 0.000 0.276 90 S C -0.465 174.185 174.600 0.083 0.000 1.326 90 S CA -0.159 58.084 58.200 0.072 0.000 1.045 90 S CB 0.576 63.814 63.200 0.062 0.000 0.918 90 S HN 0.699 nan 8.310 nan 0.000 0.505 91 M N 2.915 122.572 119.600 0.095 0.000 2.484 91 M HA 0.450 4.931 4.480 0.001 0.000 0.289 91 M C -1.786 174.613 176.300 0.166 0.000 1.206 91 M CA -0.713 54.658 55.300 0.118 0.000 0.892 91 M CB 2.129 34.770 32.600 0.069 0.000 1.712 91 M HN 0.439 nan 8.290 nan 0.000 0.462 92 L N 4.747 126.038 121.223 0.113 0.000 2.377 92 L HA 0.624 4.965 4.340 0.001 0.000 0.270 92 L C -1.555 175.297 176.870 -0.029 0.000 0.991 92 L CA -0.139 54.692 54.840 -0.014 0.000 0.851 92 L CB 0.968 42.986 42.059 -0.067 0.000 1.218 92 L HN 0.628 nan 8.230 nan 0.000 0.420 93 Y N 2.248 122.417 120.300 -0.218 0.000 2.829 93 Y HA 0.682 5.232 4.550 0.001 0.000 0.322 93 Y C -1.707 174.085 175.900 -0.181 0.000 1.357 93 Y CA -1.698 56.250 58.100 -0.252 0.000 1.081 93 Y CB 0.658 38.989 38.460 -0.214 0.000 1.339 93 Y HN 0.310 nan 8.280 nan 0.000 0.469 94 Y N 1.936 122.346 120.300 0.184 0.000 2.323 94 Y HA 0.346 4.896 4.550 0.001 0.000 0.331 94 Y C 0.274 176.306 175.900 0.221 0.000 1.092 94 Y CA -0.721 57.441 58.100 0.103 0.000 1.150 94 Y CB 0.859 39.405 38.460 0.144 0.000 1.200 94 Y HN 0.710 nan 8.280 nan 0.000 0.472 95 D N 0.105 120.644 120.400 0.232 0.000 2.478 95 D HA 0.021 4.661 4.640 0.001 0.000 0.269 95 D C 0.319 176.689 176.300 0.115 0.000 1.232 95 D CA -0.361 53.755 54.000 0.194 0.000 1.059 95 D CB 0.552 41.408 40.800 0.093 0.000 1.104 95 D HN 0.489 nan 8.370 nan 0.000 0.566 96 D N -0.619 119.800 120.400 0.032 0.000 2.311 96 D HA -0.037 4.603 4.640 0.001 0.000 0.212 96 D C 1.393 177.675 176.300 -0.030 0.000 0.972 96 D CA 1.196 55.177 54.000 -0.032 0.000 0.887 96 D CB -0.300 40.463 40.800 -0.062 0.000 0.915 96 D HN 0.641 nan 8.370 nan 0.000 0.497 97 G N 0.407 109.204 108.800 -0.005 0.000 3.496 97 G HA2 -0.036 3.925 3.960 0.001 0.000 0.273 97 G HA3 -0.036 3.925 3.960 0.001 0.000 0.273 97 G C 0.328 175.219 174.900 -0.016 0.000 1.279 97 G CA -0.270 44.821 45.100 -0.016 0.000 1.041 97 G HN -0.089 nan 8.290 nan 0.000 0.539 98 Q N -0.774 119.005 119.800 -0.035 0.000 2.457 98 Q HA -0.219 4.122 4.340 0.001 0.000 0.283 98 Q C -0.214 175.829 176.000 0.072 0.000 1.234 98 Q CA 0.828 56.568 55.803 -0.105 0.000 0.877 98 Q CB -1.747 26.891 28.738 -0.166 0.000 1.250 98 Q HN 0.655 nan 8.270 nan 0.000 0.481 99 N N 0.203 118.990 118.700 0.146 0.000 2.424 99 N HA 0.412 5.152 4.740 0.001 0.000 0.271 99 N C -0.194 175.395 175.510 0.133 0.000 0.985 99 N CA -0.406 52.719 53.050 0.124 0.000 0.921 99 N CB 0.723 39.236 38.487 0.043 0.000 1.149 99 N HN 0.157 nan 8.380 nan 0.000 0.492 100 I N 4.111 124.728 120.570 0.078 0.000 2.587 100 I HA 0.088 4.258 4.170 0.001 0.000 0.284 100 I C -0.038 175.936 176.117 -0.238 0.000 1.134 100 I CA 0.148 61.356 61.300 -0.153 0.000 1.410 100 I CB 0.160 38.057 38.000 -0.171 0.000 1.392 100 I HN 0.324 nan 8.210 nan 0.000 0.545 101 I N 6.903 127.198 120.570 -0.459 0.000 2.785 101 I HA 0.470 4.640 4.170 0.001 0.000 0.302 101 I C -0.154 175.659 176.117 -0.507 0.000 1.069 101 I CA -0.886 60.110 61.300 -0.506 0.000 1.045 101 I CB 1.930 39.521 38.000 -0.681 0.000 1.236 101 I HN 0.427 nan 8.210 nan 0.000 0.429 102 K N 4.239 124.489 120.400 -0.249 0.000 2.545 102 K HA 0.714 5.034 4.320 0.001 0.000 0.252 102 K C -0.869 175.733 176.600 0.004 0.000 0.948 102 K CA -0.395 55.830 56.287 -0.104 0.000 0.827 102 K CB 1.636 34.094 32.500 -0.071 0.000 1.128 102 K HN 0.842 nan 8.250 nan 0.000 0.429 103 K N 2.094 122.563 120.400 0.115 0.000 2.477 103 K HA 0.475 4.795 4.320 0.001 0.000 0.255 103 K C -1.124 175.537 176.600 0.102 0.000 0.952 103 K CA -0.754 55.606 56.287 0.121 0.000 0.826 103 K CB 0.858 33.468 32.500 0.185 0.000 1.331 103 K HN 0.472 nan 8.250 nan 0.000 0.437 104 D N 2.484 122.926 120.400 0.070 0.000 2.380 104 D HA 0.256 4.896 4.640 0.001 0.000 0.230 104 D C 0.002 176.334 176.300 0.054 0.000 1.154 104 D CA -0.364 53.670 54.000 0.057 0.000 0.859 104 D CB 0.441 41.267 40.800 0.043 0.000 1.045 104 D HN 0.430 nan 8.370 nan 0.000 0.495 105 I N 2.443 123.042 120.570 0.048 0.000 2.517 105 I HA 0.002 4.172 4.170 0.001 0.000 0.285 105 I C 0.980 177.116 176.117 0.031 0.000 1.106 105 I CA -0.157 61.160 61.300 0.030 0.000 1.402 105 I CB 0.270 38.268 38.000 -0.003 0.000 1.399 105 I HN 0.204 nan 8.210 nan 0.000 0.535 106 Q N 5.564 125.382 119.800 0.030 0.000 2.354 106 Q HA 0.214 4.554 4.340 0.001 0.000 0.244 106 Q C 0.213 176.232 176.000 0.032 0.000 0.969 106 Q CA 0.136 55.958 55.803 0.032 0.000 0.885 106 Q CB 0.451 29.207 28.738 0.030 0.000 1.241 106 Q HN 0.460 nan 8.270 nan 0.000 0.461 107 N N 2.162 120.883 118.700 0.036 0.000 2.707 107 N HA -0.258 4.483 4.740 0.001 0.000 0.253 107 N C -0.131 175.407 175.510 0.048 0.000 0.998 107 N CA 0.738 53.812 53.050 0.041 0.000 0.751 107 N CB -0.384 38.126 38.487 0.038 0.000 0.920 107 N HN 0.645 nan 8.380 nan 0.000 0.539 108 M N -0.637 118.995 119.600 0.053 0.000 2.491 108 M HA 0.161 4.641 4.480 0.001 0.000 0.259 108 M C -0.001 176.372 176.300 0.121 0.000 1.163 108 M CA 0.464 55.800 55.300 0.060 0.000 1.109 108 M CB 0.620 33.231 32.600 0.019 0.000 1.353 108 M HN 0.022 nan 8.290 nan 0.000 0.500 109 I N 1.191 121.830 120.570 0.116 0.000 2.389 109 I HA 0.242 4.413 4.170 0.001 0.000 0.288 109 I C -0.151 176.026 176.117 0.100 0.000 0.999 109 I CA -0.772 60.612 61.300 0.140 0.000 1.129 109 I CB 1.465 39.541 38.000 0.127 0.000 1.288 109 I HN -0.310 nan 8.210 nan 0.000 0.444 110 V N 7.029 127.008 119.914 0.109 0.000 2.403 110 V HA 0.003 4.123 4.120 0.001 0.000 0.265 110 V C 1.536 177.661 176.094 0.052 0.000 1.034 110 V CA 0.400 62.747 62.300 0.079 0.000 1.036 110 V CB 0.426 32.305 31.823 0.093 0.000 1.032 110 V HN 0.829 nan 8.190 nan 0.000 0.478 111 E N 3.990 124.211 120.200 0.036 0.000 2.033 111 E HA -0.001 4.349 4.350 0.001 0.000 0.189 111 E C 0.422 177.026 176.600 0.007 0.000 0.979 111 E CA 0.797 57.207 56.400 0.016 0.000 0.802 111 E CB 0.425 30.134 29.700 0.015 0.000 0.763 111 E HN 0.822 nan 8.360 nan 0.000 0.449 112 E N -0.905 119.302 120.200 0.011 0.000 2.343 112 E HA 0.376 4.726 4.350 0.001 0.000 0.270 112 E C -1.533 175.071 176.600 0.006 0.000 0.895 112 E CA -0.854 55.548 56.400 0.003 0.000 0.767 112 E CB 2.353 32.054 29.700 0.003 0.000 1.248 112 E HN 0.073 nan 8.360 nan 0.000 0.440 113 c N 1.629 120.228 118.600 -0.002 0.000 2.382 113 c HA 0.883 5.453 4.570 0.001 0.000 0.327 113 c C 0.567 174.657 174.090 -0.000 0.000 1.250 113 c CA -0.341 55.987 56.329 -0.001 0.000 1.707 113 c CB 0.635 43.137 42.510 -0.014 0.000 2.272 113 c HN 0.851 nan 8.230 nan 0.000 0.506 114 G N 0.628 109.431 108.800 0.006 0.000 2.949 114 G HA2 0.643 4.604 3.960 0.001 0.000 0.285 114 G HA3 0.643 4.604 3.960 0.001 0.000 0.285 114 G C -1.546 173.359 174.900 0.008 0.000 1.395 114 G CA -0.307 44.797 45.100 0.006 0.000 0.901 114 G HN 0.763 nan 8.290 nan 0.000 0.519 115 c N 0.961 119.567 118.600 0.010 0.000 2.303 115 c HA 0.655 5.226 4.570 0.001 0.000 0.326 115 c C 1.208 175.307 174.090 0.015 0.000 1.285 115 c CA -0.529 55.807 56.329 0.012 0.000 1.675 115 c CB -0.000 42.517 42.510 0.012 0.000 2.289 115 c HN 0.833 nan 8.230 nan 0.000 0.512 116 S N 0.000 115.710 115.700 0.016 0.000 2.498 116 S HA 0.000 4.470 4.470 0.001 0.000 0.327 116 S CA 0.000 58.211 58.200 0.018 0.000 1.107 116 S CB 0.000 63.211 63.200 0.018 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517