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 1g1c_1_B DATA FIRST_RESID 2 DATA SEQUENCE SMEAPKIFER IQSQTVGQGS DAHFRVRVVG KPDPEcEWYK NGVKIERSDR DATA SEQUENCE IYWYWPEDNV cELVIRDVTG EDSASIMVKA INIAGETSSH AFLLVQAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.002 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 2 S CB 0.000 63.201 63.200 0.002 0.000 0.593 3 M N 3.150 122.748 119.600 -0.003 0.000 2.245 3 M HA 0.360 4.840 4.480 -0.000 0.000 0.330 3 M C -0.110 176.187 176.300 -0.005 0.000 1.098 3 M CA 0.693 55.989 55.300 -0.006 0.000 1.172 3 M CB -0.134 32.462 32.600 -0.006 0.000 1.467 3 M HN 0.641 nan 8.290 nan 0.000 0.454 4 E N 0.740 120.935 120.200 -0.008 0.000 2.274 4 E HA 0.519 4.869 4.350 -0.000 0.000 0.269 4 E C -1.067 175.525 176.600 -0.015 0.000 0.891 4 E CA -0.621 55.775 56.400 -0.007 0.000 0.784 4 E CB 1.952 31.649 29.700 -0.004 0.000 1.225 4 E HN 0.784 nan 8.360 nan 0.000 0.412 5 A N 4.100 126.913 122.820 -0.012 0.000 2.483 5 A HA 0.297 4.617 4.320 -0.000 0.000 0.238 5 A C -2.232 175.335 177.584 -0.029 0.000 1.070 5 A CA -0.851 51.176 52.037 -0.018 0.000 0.770 5 A CB -0.381 18.611 19.000 -0.013 0.000 1.008 5 A HN 0.284 nan 8.150 nan 0.000 0.497 6 P HA 0.157 nan 4.420 nan 0.000 0.265 6 P C -0.788 176.473 177.300 -0.065 0.000 1.187 6 P CA 0.528 63.591 63.100 -0.061 0.000 0.766 6 P CB 0.331 31.997 31.700 -0.056 0.000 0.820 7 K N 2.834 123.166 120.400 -0.113 0.000 2.471 7 K HA 0.478 4.798 4.320 -0.000 0.000 0.252 7 K C -0.579 175.932 176.600 -0.149 0.000 0.938 7 K CA -0.610 55.632 56.287 -0.075 0.000 0.796 7 K CB 1.862 34.369 32.500 0.012 0.000 1.161 7 K HN 0.353 nan 8.250 nan 0.000 0.425 8 I N 4.170 124.731 120.570 -0.015 0.000 2.337 8 I HA 0.075 4.245 4.170 -0.000 0.000 0.291 8 I C 0.381 176.642 176.117 0.240 0.000 1.046 8 I CA -0.215 61.096 61.300 0.018 0.000 1.324 8 I CB 0.321 38.325 38.000 0.006 0.000 1.409 8 I HN 0.624 nan 8.210 nan 0.000 0.494 9 F N 3.540 123.503 119.950 0.021 0.000 2.387 9 F HA 0.185 4.712 4.527 -0.000 0.000 0.294 9 F C 0.889 176.705 175.800 0.027 0.000 1.093 9 F CA 0.207 58.221 58.000 0.024 0.000 1.420 9 F CB -0.089 38.929 39.000 0.030 0.000 1.086 9 F HN 0.387 nan 8.300 nan 0.000 0.531 10 E N 1.158 121.492 120.200 0.223 0.000 2.244 10 E HA 0.247 4.597 4.350 -0.000 0.000 0.260 10 E C -0.271 176.391 176.600 0.103 0.000 0.884 10 E CA -0.677 55.808 56.400 0.141 0.000 0.777 10 E CB 2.051 31.831 29.700 0.133 0.000 1.197 10 E HN 0.097 nan 8.360 nan 0.000 0.416 11 R N 3.066 123.620 120.500 0.090 0.000 2.546 11 R HA 0.480 4.820 4.340 -0.000 0.000 0.266 11 R C 0.522 176.885 176.300 0.104 0.000 1.086 11 R CA -0.601 55.543 56.100 0.074 0.000 1.160 11 R CB 0.510 30.849 30.300 0.064 0.000 1.138 11 R HN 0.496 nan 8.270 nan 0.000 0.567 12 I N -1.566 119.075 120.570 0.118 0.000 2.764 12 I HA 0.232 4.402 4.170 -0.000 0.000 0.294 12 I C -0.553 175.694 176.117 0.216 0.000 1.045 12 I CA -0.894 60.539 61.300 0.222 0.000 1.340 12 I CB 0.878 39.067 38.000 0.316 0.000 1.436 12 I HN 0.531 nan 8.210 nan 0.000 0.567 13 Q N 2.926 122.887 119.800 0.267 0.000 2.413 13 Q HA 0.461 4.801 4.340 -0.000 0.000 0.276 13 Q C -0.809 175.379 176.000 0.312 0.000 1.099 13 Q CA -0.995 54.939 55.803 0.217 0.000 0.814 13 Q CB 2.092 30.908 28.738 0.129 0.000 1.379 13 Q HN 0.742 nan 8.270 nan 0.000 0.436 14 S N 1.738 117.614 115.700 0.292 0.000 2.568 14 S HA 0.081 4.551 4.470 -0.000 0.000 0.282 14 S C -0.380 174.335 174.600 0.193 0.000 1.338 14 S CA -0.260 58.157 58.200 0.361 0.000 1.045 14 S CB 0.334 63.741 63.200 0.345 0.000 0.873 14 S HN 0.328 nan 8.310 nan 0.000 0.516 15 Q N 1.489 121.398 119.800 0.180 0.000 2.340 15 Q HA 0.382 4.722 4.340 -0.000 0.000 0.268 15 Q C -1.001 175.041 176.000 0.070 0.000 1.031 15 Q CA -0.343 55.450 55.803 -0.018 0.000 0.804 15 Q CB 2.155 30.696 28.738 -0.328 0.000 1.286 15 Q HN 0.556 nan 8.270 nan 0.000 0.448 16 T N 2.029 116.602 114.554 0.032 0.000 2.788 16 T HA 0.539 4.889 4.350 -0.000 0.000 0.296 16 T C -0.334 174.375 174.700 0.015 0.000 1.009 16 T CA -0.373 61.751 62.100 0.040 0.000 0.949 16 T CB 0.831 69.719 68.868 0.032 0.000 0.946 16 T HN 0.223 nan 8.240 nan 0.000 0.453 17 V N 2.300 122.227 119.914 0.022 0.000 2.709 17 V HA 0.732 4.852 4.120 -0.000 0.000 0.308 17 V C 0.744 176.848 176.094 0.017 0.000 1.062 17 V CA -1.131 61.176 62.300 0.011 0.000 0.901 17 V CB 2.143 33.969 31.823 0.005 0.000 1.003 17 V HN 0.957 nan 8.190 nan 0.000 0.425 18 G N 1.974 110.781 108.800 0.012 0.000 2.483 18 G HA2 0.362 4.322 3.960 -0.000 0.000 0.248 18 G HA3 0.362 4.322 3.960 -0.000 0.000 0.248 18 G C -0.179 174.729 174.900 0.013 0.000 1.248 18 G CA -0.249 44.858 45.100 0.012 0.000 0.838 18 G HN 0.734 nan 8.290 nan 0.000 0.566 19 Q N -0.201 119.606 119.800 0.013 0.000 2.304 19 Q HA 0.272 4.612 4.340 -0.000 0.000 0.315 19 Q C 1.478 177.484 176.000 0.010 0.000 1.075 19 Q CA 1.573 57.383 55.803 0.012 0.000 0.988 19 Q CB 0.490 29.234 28.738 0.011 0.000 1.146 19 Q HN 1.153 nan 8.270 nan 0.000 0.383 20 G N 1.738 110.543 108.800 0.009 0.000 2.299 20 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.237 20 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.237 20 G C 0.393 175.299 174.900 0.009 0.000 1.027 20 G CA 0.157 45.262 45.100 0.008 0.000 0.619 20 G HN 0.573 nan 8.290 nan 0.000 0.513 21 S N 1.155 116.861 115.700 0.011 0.000 2.634 21 S HA 0.532 5.002 4.470 -0.000 0.000 0.261 21 S C -0.218 174.389 174.600 0.011 0.000 1.271 21 S CA -0.247 57.962 58.200 0.015 0.000 0.985 21 S CB 0.799 64.008 63.200 0.015 0.000 0.968 21 S HN 0.393 nan 8.310 nan 0.000 0.568 22 D N 0.868 121.284 120.400 0.026 0.000 2.163 22 D HA 0.562 5.202 4.640 -0.000 0.000 0.248 22 D C -0.480 175.812 176.300 -0.013 0.000 1.035 22 D CA -0.238 53.757 54.000 -0.009 0.000 0.872 22 D CB 1.528 42.345 40.800 0.029 0.000 1.183 22 D HN 0.511 nan 8.370 nan 0.000 0.445 23 A N 2.512 125.253 122.820 -0.132 0.000 2.305 23 A HA 0.490 4.810 4.320 -0.000 0.000 0.322 23 A C -0.629 176.743 177.584 -0.354 0.000 1.187 23 A CA -0.563 51.381 52.037 -0.156 0.000 0.825 23 A CB 0.707 19.676 19.000 -0.052 0.000 1.164 23 A HN 0.580 nan 8.150 nan 0.000 0.498 24 H N 1.236 120.100 119.070 -0.343 0.000 2.589 24 H HA 0.510 5.066 4.556 -0.000 0.000 0.351 24 H C -1.717 173.300 175.328 -0.519 0.000 1.074 24 H CA -0.071 55.795 56.048 -0.302 0.000 1.203 24 H CB 1.682 31.337 29.762 -0.179 0.000 1.558 24 H HN 0.586 nan 8.280 nan 0.000 0.522 25 F N 1.748 121.645 119.950 -0.089 0.000 2.540 25 F HA 0.497 5.024 4.527 0.000 0.000 0.317 25 F C 0.178 176.009 175.800 0.052 0.000 1.104 25 F CA -0.721 57.269 58.000 -0.018 0.000 0.913 25 F CB 1.939 40.905 39.000 -0.056 0.000 1.170 25 F HN 0.227 nan 8.300 nan 0.000 0.450 26 R N 1.731 122.426 120.500 0.325 0.000 2.574 26 R HA 0.756 5.096 4.340 -0.000 0.000 0.288 26 R C -1.837 174.610 176.300 0.245 0.000 1.004 26 R CA -0.985 55.265 56.100 0.249 0.000 0.895 26 R CB 2.870 33.242 30.300 0.121 0.000 1.191 26 R HN 0.478 nan 8.270 nan 0.000 0.444 27 V N 2.971 123.000 119.914 0.191 0.000 2.656 27 V HA 0.496 4.616 4.120 -0.000 0.000 0.307 27 V C -0.919 175.214 176.094 0.065 0.000 1.051 27 V CA -0.857 61.494 62.300 0.085 0.000 0.893 27 V CB 1.944 33.739 31.823 -0.046 0.000 0.999 27 V HN 0.693 nan 8.190 nan 0.000 0.426 28 R N 4.753 125.300 120.500 0.077 0.000 2.255 28 R HA 0.776 5.116 4.340 -0.000 0.000 0.326 28 R C -1.775 174.535 176.300 0.016 0.000 0.986 28 R CA -0.213 55.941 56.100 0.090 0.000 0.847 28 R CB 1.627 32.011 30.300 0.140 0.000 1.111 28 R HN 0.589 nan 8.270 nan 0.000 0.452 29 V N 5.941 125.848 119.914 -0.012 0.000 2.971 29 V HA 0.654 4.774 4.120 -0.000 0.000 0.309 29 V C -0.979 175.008 176.094 -0.180 0.000 1.130 29 V CA -0.486 61.734 62.300 -0.134 0.000 0.964 29 V CB 2.389 34.184 31.823 -0.046 0.000 1.029 29 V HN 0.653 nan 8.190 nan 0.000 0.427 30 V N 2.549 122.245 119.914 -0.364 0.000 3.155 30 V HA 1.176 5.296 4.120 -0.000 0.000 0.313 30 V C 0.017 175.994 176.094 -0.195 0.000 1.162 30 V CA -0.080 62.042 62.300 -0.296 0.000 1.048 30 V CB 1.352 32.910 31.823 -0.441 0.000 1.092 30 V HN 2.041 nan 8.190 nan 0.000 0.447 31 G N 0.525 109.249 108.800 -0.127 0.000 2.328 31 G HA2 0.535 4.495 3.960 -0.000 0.000 0.299 31 G HA3 0.535 4.495 3.960 -0.000 0.000 0.299 31 G C -2.013 172.853 174.900 -0.057 0.000 1.435 31 G CA -0.332 44.721 45.100 -0.078 0.000 0.865 31 G HN 1.283 nan 8.290 nan 0.000 0.601 32 K N 0.770 121.147 120.400 -0.039 0.000 2.601 32 K HA 0.712 5.032 4.320 -0.000 0.000 0.249 32 K C -2.833 173.753 176.600 -0.024 0.000 0.966 32 K CA -2.170 54.098 56.287 -0.032 0.000 0.827 32 K CB 2.087 34.573 32.500 -0.023 0.000 1.178 32 K HN 0.330 nan 8.250 nan 0.000 0.437 33 P HA 0.102 nan 4.420 nan 0.000 0.271 33 P C -0.802 176.470 177.300 -0.046 0.000 1.233 33 P CA -0.161 62.919 63.100 -0.034 0.000 0.789 33 P CB 0.393 32.078 31.700 -0.026 0.000 0.951 34 D N 1.988 122.345 120.400 -0.071 0.000 2.586 34 D HA -0.005 4.635 4.640 -0.000 0.000 0.234 34 D C -1.737 174.529 176.300 -0.057 0.000 1.132 34 D CA -0.104 53.833 54.000 -0.104 0.000 0.860 34 D CB -0.558 40.130 40.800 -0.187 0.000 1.159 34 D HN 0.304 nan 8.370 nan 0.000 0.490 35 P HA 0.117 nan 4.420 nan 0.000 0.274 35 P C -0.245 177.145 177.300 0.150 0.000 1.237 35 P CA -0.338 62.791 63.100 0.048 0.000 0.793 35 P CB 1.304 33.030 31.700 0.044 0.000 0.977 36 E N -0.123 120.167 120.200 0.149 0.000 2.318 36 E HA 0.300 4.650 4.350 -0.000 0.000 0.265 36 E C -0.611 176.116 176.600 0.211 0.000 1.069 36 E CA -0.521 56.024 56.400 0.242 0.000 0.893 36 E CB 1.158 30.956 29.700 0.164 0.000 1.076 36 E HN 0.400 nan 8.360 nan 0.000 0.414 37 c N 2.637 121.389 118.600 0.253 0.000 2.298 37 c HA 0.368 4.938 4.570 -0.000 0.000 0.323 37 c C -0.659 173.245 174.090 -0.310 0.000 1.284 37 c CA -0.267 56.020 56.329 -0.069 0.000 1.577 37 c CB -0.419 41.995 42.510 -0.159 0.000 2.249 37 c HN 0.683 nan 8.230 nan 0.000 0.497 38 E N 3.618 123.523 120.200 -0.491 0.000 2.222 38 E HA 0.495 4.845 4.350 -0.000 0.000 0.267 38 E C -1.582 174.588 176.600 -0.717 0.000 0.884 38 E CA -0.348 55.703 56.400 -0.582 0.000 0.764 38 E CB 1.655 31.218 29.700 -0.228 0.000 1.169 38 E HN 0.716 nan 8.360 nan 0.000 0.413 39 W N 1.558 122.351 121.300 -0.846 0.000 2.706 39 W HA 0.478 5.138 4.660 -0.000 0.000 0.346 39 W C -0.882 175.243 176.519 -0.656 0.000 1.071 39 W CA -0.370 56.640 57.345 -0.558 0.000 1.206 39 W CB 1.009 30.142 29.460 -0.546 0.000 1.413 39 W HN 0.425 nan 8.180 nan 0.000 0.542 40 Y N 0.958 121.210 120.300 -0.080 0.000 2.512 40 Y HA 0.460 5.010 4.550 -0.000 0.000 0.348 40 Y C -0.397 175.450 175.900 -0.090 0.000 0.990 40 Y CA -1.782 56.255 58.100 -0.104 0.000 1.033 40 Y CB 2.222 40.591 38.460 -0.152 0.000 1.259 40 Y HN 0.166 nan 8.280 nan 0.000 0.461 41 K N 2.493 122.925 120.400 0.054 0.000 2.483 41 K HA 0.387 4.707 4.320 -0.000 0.000 0.256 41 K C -0.381 176.245 176.600 0.043 0.000 0.961 41 K CA -0.288 56.008 56.287 0.015 0.000 0.873 41 K CB 0.284 32.782 32.500 -0.002 0.000 1.107 41 K HN 0.641 nan 8.250 nan 0.000 0.432 42 N N 3.415 122.136 118.700 0.035 0.000 2.716 42 N HA -0.236 4.504 4.740 -0.000 0.000 0.250 42 N C 0.450 175.993 175.510 0.055 0.000 1.033 42 N CA 1.596 54.673 53.050 0.046 0.000 0.727 42 N CB -0.985 37.533 38.487 0.052 0.000 0.950 42 N HN 1.072 nan 8.380 nan 0.000 0.541 43 G N -2.815 106.029 108.800 0.074 0.000 2.199 43 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.254 43 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.254 43 G C 0.025 175.052 174.900 0.211 0.000 0.982 43 G CA 0.324 45.479 45.100 0.091 0.000 0.632 43 G HN 0.461 nan 8.290 nan 0.000 0.529 44 V N 1.660 121.671 119.914 0.161 0.000 2.383 44 V HA 0.438 4.558 4.120 -0.000 0.000 0.275 44 V C 0.882 176.967 176.094 -0.014 0.000 1.036 44 V CA -0.617 61.744 62.300 0.101 0.000 0.889 44 V CB 1.579 33.426 31.823 0.040 0.000 0.985 44 V HN 0.450 nan 8.190 nan 0.000 0.459 45 K N 4.884 125.186 120.400 -0.164 0.000 2.484 45 K HA 0.181 4.501 4.320 -0.000 0.000 0.280 45 K C -0.347 176.060 176.600 -0.321 0.000 1.013 45 K CA -0.066 55.846 56.287 -0.625 0.000 1.029 45 K CB 0.284 32.469 32.500 -0.525 0.000 0.902 45 K HN 0.592 nan 8.250 nan 0.000 0.481 46 I N 4.055 124.412 120.570 -0.355 0.000 2.474 46 I HA 0.059 4.229 4.170 -0.000 0.000 0.287 46 I C 0.074 176.223 176.117 0.053 0.000 1.048 46 I CA -0.107 61.124 61.300 -0.114 0.000 1.383 46 I CB 1.251 39.199 38.000 -0.086 0.000 1.412 46 I HN 0.666 nan 8.210 nan 0.000 0.531 47 E N 5.464 125.759 120.200 0.159 0.000 2.227 47 E HA 0.448 4.798 4.350 -0.000 0.000 0.268 47 E C -0.867 175.886 176.600 0.255 0.000 0.907 47 E CA -0.935 55.615 56.400 0.251 0.000 0.786 47 E CB 1.553 31.325 29.700 0.120 0.000 1.191 47 E HN 0.398 nan 8.360 nan 0.000 0.411 48 R N 1.155 121.763 120.500 0.180 0.000 2.543 48 R HA 0.325 4.665 4.340 -0.000 0.000 0.277 48 R C -0.104 176.211 176.300 0.026 0.000 1.074 48 R CA 0.065 56.177 56.100 0.021 0.000 1.076 48 R CB 0.678 30.852 30.300 -0.210 0.000 0.993 48 R HN 0.707 nan 8.270 nan 0.000 0.459 49 S N -0.223 115.499 115.700 0.038 0.000 2.688 49 S HA 0.197 4.667 4.470 -0.000 0.000 0.275 49 S C -0.085 174.536 174.600 0.035 0.000 1.175 49 S CA -0.990 57.224 58.200 0.024 0.000 0.818 49 S CB 1.350 64.569 63.200 0.031 0.000 1.157 49 S HN 0.481 nan 8.310 nan 0.000 0.482 50 D N 0.277 120.687 120.400 0.016 0.000 2.219 50 D HA -0.010 4.630 4.640 -0.000 0.000 0.205 50 D C 1.682 178.031 176.300 0.081 0.000 0.970 50 D CA 0.896 54.905 54.000 0.015 0.000 0.851 50 D CB -0.156 40.638 40.800 -0.010 0.000 0.943 50 D HN 0.532 nan 8.370 nan 0.000 0.488 51 R N -0.137 120.404 120.500 0.068 0.000 2.112 51 R HA 0.145 4.485 4.340 -0.000 0.000 0.216 51 R C 0.385 176.708 176.300 0.038 0.000 1.080 51 R CA 0.471 56.604 56.100 0.056 0.000 0.996 51 R CB 0.384 30.696 30.300 0.020 0.000 0.902 51 R HN 0.053 nan 8.270 nan 0.000 0.449 52 I N 1.452 122.049 120.570 0.045 0.000 2.436 52 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 52 I C -1.287 174.858 176.117 0.046 0.000 1.010 52 I CA -1.205 60.069 61.300 -0.043 0.000 1.098 52 I CB 1.863 39.849 38.000 -0.023 0.000 1.266 52 I HN 0.077 nan 8.210 nan 0.000 0.434 53 Y N 4.096 124.368 120.300 -0.046 0.000 2.656 53 Y HA 0.721 5.270 4.550 -0.000 0.000 0.334 53 Y C -1.870 174.031 175.900 0.001 0.000 1.179 53 Y CA -1.737 56.305 58.100 -0.097 0.000 1.050 53 Y CB 0.772 39.105 38.460 -0.210 0.000 1.308 53 Y HN 0.628 nan 8.280 nan 0.000 0.456 54 W N 2.013 123.364 121.300 0.086 0.000 2.962 54 W HA 0.856 5.516 4.660 0.000 0.000 0.341 54 W C -1.868 174.836 176.519 0.308 0.000 1.155 54 W CA -1.838 55.513 57.345 0.011 0.000 1.165 54 W CB 1.114 30.449 29.460 -0.208 0.000 1.435 54 W HN 0.892 nan 8.180 nan 0.000 0.546 55 Y N -1.685 118.652 120.300 0.062 0.000 2.871 55 Y HA 0.639 5.189 4.550 -0.000 0.000 0.331 55 Y C -1.790 174.093 175.900 -0.029 0.000 1.378 55 Y CA -2.739 55.368 58.100 0.012 0.000 1.079 55 Y CB 0.995 39.510 38.460 0.092 0.000 1.441 55 Y HN 0.476 nan 8.280 nan 0.000 0.446 56 W N 3.172 124.525 121.300 0.088 0.000 2.309 56 W HA 0.496 5.156 4.660 -0.000 0.000 0.332 56 W C -2.035 174.435 176.519 -0.082 0.000 0.962 56 W CA -1.737 55.586 57.345 -0.038 0.000 1.497 56 W CB 1.190 30.697 29.460 0.078 0.000 1.308 56 W HN 0.377 nan 8.180 nan 0.000 0.384 57 P HA -0.109 nan 4.420 nan 0.000 0.219 57 P C -0.177 177.202 177.300 0.132 0.000 1.150 57 P CA 1.533 64.642 63.100 0.015 0.000 0.814 57 P CB 0.856 32.478 31.700 -0.130 0.000 0.787 58 E N -1.049 119.240 120.200 0.150 0.000 2.392 58 E HA 0.159 4.509 4.350 -0.000 0.000 0.269 58 E C -0.053 176.673 176.600 0.210 0.000 0.924 58 E CA -0.794 55.696 56.400 0.150 0.000 0.784 58 E CB 1.263 31.036 29.700 0.121 0.000 1.292 58 E HN -0.202 nan 8.360 nan 0.000 0.447 59 D N 0.463 120.937 120.400 0.124 0.000 2.264 59 D HA -0.072 4.568 4.640 -0.000 0.000 0.208 59 D C 0.318 176.651 176.300 0.055 0.000 0.966 59 D CA 1.038 55.066 54.000 0.046 0.000 0.864 59 D CB 0.149 40.923 40.800 -0.044 0.000 0.933 59 D HN 0.229 nan 8.370 nan 0.000 0.499 60 N N -0.178 118.627 118.700 0.175 0.000 2.235 60 N HA 0.073 4.813 4.740 -0.000 0.000 0.231 60 N C -0.748 174.979 175.510 0.362 0.000 1.177 60 N CA 0.028 53.212 53.050 0.224 0.000 0.874 60 N CB 2.003 40.538 38.487 0.079 0.000 1.097 60 N HN -0.091 nan 8.380 nan 0.000 0.518 61 V N 1.139 121.307 119.914 0.424 0.000 2.407 61 V HA 0.270 4.390 4.120 -0.000 0.000 0.291 61 V C -0.276 175.861 176.094 0.071 0.000 1.018 61 V CA -1.096 61.339 62.300 0.226 0.000 0.842 61 V CB 1.962 33.861 31.823 0.127 0.000 0.996 61 V HN 0.136 nan 8.190 nan 0.000 0.426 62 c N 5.328 123.791 118.600 -0.228 0.000 2.295 62 c HA 0.675 5.245 4.570 -0.000 0.000 0.331 62 c C -0.018 174.046 174.090 -0.043 0.000 1.280 62 c CA -0.255 55.742 56.329 -0.554 0.000 1.746 62 c CB 0.153 42.169 42.510 -0.824 0.000 2.328 62 c HN 1.023 nan 8.230 nan 0.000 0.521 63 E N 4.372 124.484 120.200 -0.146 0.000 2.210 63 E HA 0.575 4.925 4.350 -0.000 0.000 0.266 63 E C -1.566 174.908 176.600 -0.210 0.000 0.883 63 E CA -0.668 55.674 56.400 -0.097 0.000 0.761 63 E CB 1.471 31.047 29.700 -0.206 0.000 1.156 63 E HN 0.716 nan 8.360 nan 0.000 0.412 64 L N 4.905 125.751 121.223 -0.628 0.000 2.309 64 L HA 0.506 4.846 4.340 -0.000 0.000 0.282 64 L C -1.545 174.999 176.870 -0.544 0.000 1.036 64 L CA -0.553 53.728 54.840 -0.932 0.000 0.806 64 L CB 1.683 42.592 42.059 -1.917 0.000 1.220 64 L HN 0.383 nan 8.230 nan 0.000 0.429 65 V N 6.574 126.115 119.914 -0.621 0.000 2.531 65 V HA 0.478 4.598 4.120 -0.000 0.000 0.301 65 V C -0.264 175.462 176.094 -0.613 0.000 1.034 65 V CA -0.402 61.449 62.300 -0.749 0.000 0.865 65 V CB 1.671 32.914 31.823 -0.966 0.000 0.995 65 V HN 0.605 nan 8.190 nan 0.000 0.424 66 I N 5.193 125.515 120.570 -0.414 0.000 2.390 66 I HA 0.491 4.661 4.170 -0.000 0.000 0.283 66 I C 0.368 176.371 176.117 -0.190 0.000 1.016 66 I CA -0.444 60.716 61.300 -0.233 0.000 1.151 66 I CB 1.216 39.156 38.000 -0.100 0.000 1.293 66 I HN 0.485 nan 8.210 nan 0.000 0.458 67 R N 4.618 125.032 120.500 -0.142 0.000 2.528 67 R HA 0.206 4.546 4.340 -0.000 0.000 0.271 67 R C -0.408 175.873 176.300 -0.032 0.000 1.056 67 R CA -0.677 55.379 56.100 -0.073 0.000 1.117 67 R CB 0.563 30.849 30.300 -0.024 0.000 1.085 67 R HN 0.558 nan 8.270 nan 0.000 0.530 68 D N 0.879 121.270 120.400 -0.014 0.000 2.802 68 D HA -0.135 4.505 4.640 -0.000 0.000 0.229 68 D C 0.261 176.559 176.300 -0.002 0.000 1.203 68 D CA 0.788 54.786 54.000 -0.002 0.000 0.712 68 D CB -1.389 39.413 40.800 0.002 0.000 0.973 68 D HN 0.326 nan 8.370 nan 0.000 0.407 69 V N -1.736 118.176 119.914 -0.002 0.000 2.872 69 V HA 0.473 4.593 4.120 -0.000 0.000 0.307 69 V C 0.888 176.989 176.094 0.012 0.000 1.072 69 V CA 0.275 62.579 62.300 0.006 0.000 1.148 69 V CB 1.685 33.517 31.823 0.014 0.000 0.954 69 V HN 0.357 nan 8.190 nan 0.000 0.490 70 T N 2.316 116.879 114.554 0.016 0.000 2.910 70 T HA 0.643 4.993 4.350 -0.000 0.000 0.287 70 T C 1.215 175.928 174.700 0.022 0.000 1.050 70 T CA 0.114 62.224 62.100 0.016 0.000 1.011 70 T CB 1.422 70.298 68.868 0.013 0.000 1.195 70 T HN 1.215 nan 8.240 nan 0.000 0.540 71 G N 0.639 109.451 108.800 0.020 0.000 2.462 71 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.220 71 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.220 71 G C 1.090 176.006 174.900 0.026 0.000 1.121 71 G CA 0.525 45.639 45.100 0.023 0.000 0.758 71 G HN 0.779 nan 8.290 nan 0.000 0.559 72 E N 0.799 121.013 120.200 0.023 0.000 2.482 72 E HA -0.035 4.315 4.350 -0.000 0.000 0.196 72 E C 1.117 177.735 176.600 0.030 0.000 1.047 72 E CA 0.465 56.880 56.400 0.025 0.000 0.869 72 E CB 0.090 29.802 29.700 0.019 0.000 0.836 72 E HN 0.433 nan 8.360 nan 0.000 0.520 73 D N 0.444 120.864 120.400 0.034 0.000 2.346 73 D HA 0.021 4.661 4.640 -0.000 0.000 0.206 73 D C 0.270 176.608 176.300 0.063 0.000 1.001 73 D CA 0.170 54.194 54.000 0.041 0.000 0.871 73 D CB 0.265 41.088 40.800 0.037 0.000 0.943 73 D HN -0.125 nan 8.370 nan 0.000 0.518 74 S N 0.733 116.473 115.700 0.067 0.000 2.563 74 S HA 0.368 4.838 4.470 -0.000 0.000 0.294 74 S C 0.355 175.017 174.600 0.103 0.000 1.279 74 S CA 0.021 58.276 58.200 0.092 0.000 1.069 74 S CB 0.785 64.028 63.200 0.072 0.000 0.828 74 S HN 0.392 nan 8.310 nan 0.000 0.497 75 A N 2.664 125.573 122.820 0.148 0.000 2.456 75 A HA 0.636 4.956 4.320 -0.000 0.000 0.294 75 A C -0.493 177.210 177.584 0.198 0.000 1.057 75 A CA -0.681 51.446 52.037 0.150 0.000 0.623 75 A CB 0.103 19.148 19.000 0.076 0.000 1.338 75 A HN 0.985 nan 8.150 nan 0.000 0.464 76 S N 0.549 116.322 115.700 0.122 0.000 2.513 76 S HA 0.696 5.166 4.470 -0.000 0.000 0.276 76 S C -0.311 174.205 174.600 -0.140 0.000 1.254 76 S CA -0.389 57.767 58.200 -0.074 0.000 1.053 76 S CB 0.511 63.677 63.200 -0.057 0.000 0.958 76 S HN 0.706 nan 8.310 nan 0.000 0.491 77 I N 3.701 124.100 120.570 -0.285 0.000 2.406 77 I HA 0.471 4.641 4.170 -0.000 0.000 0.290 77 I C -0.185 175.755 176.117 -0.294 0.000 0.999 77 I CA -0.630 60.481 61.300 -0.316 0.000 1.124 77 I CB 1.529 39.103 38.000 -0.710 0.000 1.289 77 I HN 0.858 nan 8.210 nan 0.000 0.441 78 M N 6.642 126.118 119.600 -0.206 0.000 2.518 78 M HA 0.620 5.099 4.480 -0.000 0.000 0.300 78 M C -2.063 174.010 176.300 -0.379 0.000 1.175 78 M CA -0.703 54.357 55.300 -0.399 0.000 0.890 78 M CB 2.869 35.117 32.600 -0.586 0.000 1.710 78 M HN 0.335 nan 8.290 nan 0.000 0.453 79 V N 4.229 123.741 119.914 -0.670 0.000 2.540 79 V HA 0.600 4.720 4.120 -0.000 0.000 0.302 79 V C -1.402 174.290 176.094 -0.671 0.000 1.035 79 V CA -0.483 61.210 62.300 -1.012 0.000 0.873 79 V CB 2.052 32.816 31.823 -1.765 0.000 0.992 79 V HN 0.941 nan 8.190 nan 0.000 0.428 80 K N 5.220 125.305 120.400 -0.525 0.000 2.323 80 K HA 0.819 5.139 4.320 -0.000 0.000 0.259 80 K C -0.668 175.756 176.600 -0.294 0.000 0.947 80 K CA -0.464 55.614 56.287 -0.348 0.000 0.819 80 K CB 1.737 34.096 32.500 -0.236 0.000 1.109 80 K HN 0.865 nan 8.250 nan 0.000 0.429 81 A N 5.464 128.152 122.820 -0.219 0.000 2.288 81 A HA 0.618 4.938 4.320 -0.000 0.000 0.320 81 A C -0.793 176.746 177.584 -0.075 0.000 1.217 81 A CA -0.729 51.232 52.037 -0.127 0.000 0.840 81 A CB 0.122 19.060 19.000 -0.103 0.000 1.179 81 A HN 0.722 nan 8.150 nan 0.000 0.504 82 I N 3.054 123.606 120.570 -0.030 0.000 2.582 82 I HA 0.472 4.642 4.170 -0.000 0.000 0.292 82 I C -0.509 175.612 176.117 0.006 0.000 1.066 82 I CA -0.601 60.689 61.300 -0.017 0.000 1.053 82 I CB 2.477 40.471 38.000 -0.010 0.000 1.241 82 I HN 0.842 nan 8.210 nan 0.000 0.421 83 N N 5.252 123.950 118.700 -0.004 0.000 2.972 83 N HA 0.365 5.104 4.740 -0.000 0.000 0.262 83 N C 0.371 175.879 175.510 -0.004 0.000 1.478 83 N CA -1.013 52.037 53.050 -0.000 0.000 0.841 83 N CB 0.720 39.203 38.487 -0.007 0.000 1.512 83 N HN 0.650 nan 8.380 nan 0.000 0.548 84 I N -3.577 116.991 120.570 -0.003 0.000 2.423 84 I HA -0.021 4.148 4.170 -0.000 0.000 0.254 84 I C 1.443 177.556 176.117 -0.006 0.000 1.151 84 I CA 1.745 63.043 61.300 -0.003 0.000 1.421 84 I CB -0.497 37.502 38.000 -0.002 0.000 1.079 84 I HN 0.517 nan 8.210 nan 0.000 0.431 85 A N 0.938 123.752 122.820 -0.009 0.000 2.206 85 A HA 0.515 4.835 4.320 -0.000 0.000 0.211 85 A C 1.212 178.789 177.584 -0.013 0.000 1.158 85 A CA 0.769 52.800 52.037 -0.010 0.000 0.761 85 A CB -0.673 18.321 19.000 -0.010 0.000 0.801 85 A HN 0.790 nan 8.150 nan 0.000 0.473 86 G N -0.924 107.867 108.800 -0.015 0.000 2.340 86 G HA2 0.391 4.351 3.960 -0.000 0.000 0.282 86 G HA3 0.391 4.351 3.960 -0.000 0.000 0.282 86 G C -1.087 173.795 174.900 -0.029 0.000 1.312 86 G CA -0.183 44.904 45.100 -0.021 0.000 0.942 86 G HN 0.860 nan 8.290 nan 0.000 0.495 87 E N -1.933 118.244 120.200 -0.038 0.000 2.433 87 E HA 0.758 5.108 4.350 -0.000 0.000 0.278 87 E C -1.230 175.332 176.600 -0.064 0.000 0.976 87 E CA -0.571 55.795 56.400 -0.056 0.000 0.793 87 E CB 2.363 32.023 29.700 -0.066 0.000 1.311 87 E HN 0.893 nan 8.360 nan 0.000 0.460 88 T N -0.134 114.367 114.554 -0.087 0.000 2.821 88 T HA 0.585 4.935 4.350 -0.000 0.000 0.306 88 T C -1.741 172.876 174.700 -0.138 0.000 1.313 88 T CA -0.032 62.016 62.100 -0.086 0.000 1.012 88 T CB 1.632 70.463 68.868 -0.062 0.000 1.298 88 T HN 0.830 nan 8.240 nan 0.000 0.502 89 S N 1.012 116.634 115.700 -0.130 0.000 2.579 89 S HA 0.830 5.300 4.470 -0.000 0.000 0.272 89 S C -1.118 173.391 174.600 -0.151 0.000 1.141 89 S CA -0.718 57.349 58.200 -0.222 0.000 0.843 89 S CB 1.797 64.814 63.200 -0.306 0.000 1.122 89 S HN 0.809 nan 8.310 nan 0.000 0.468 90 S N 0.399 115.935 115.700 -0.273 0.000 2.547 90 S HA 0.613 5.083 4.470 -0.000 0.000 0.281 90 S C -1.526 172.923 174.600 -0.251 0.000 1.118 90 S CA -0.643 57.491 58.200 -0.111 0.000 0.947 90 S CB 0.778 63.913 63.200 -0.108 0.000 1.053 90 S HN 0.804 nan 8.310 nan 0.000 0.482 91 H N 1.532 120.501 119.070 -0.168 0.000 2.747 91 H HA 0.871 5.426 4.556 -0.000 0.000 0.371 91 H C -0.062 175.129 175.328 -0.228 0.000 1.161 91 H CA -1.132 54.775 56.048 -0.236 0.000 1.167 91 H CB 2.049 31.645 29.762 -0.277 0.000 1.732 91 H HN 0.803 nan 8.280 nan 0.000 0.544 92 A N 1.419 124.104 122.820 -0.226 0.000 2.506 92 A HA 0.673 4.993 4.320 -0.000 0.000 0.305 92 A C -2.104 175.197 177.584 -0.472 0.000 1.166 92 A CA -0.697 51.228 52.037 -0.187 0.000 0.638 92 A CB 1.185 20.278 19.000 0.154 0.000 1.336 92 A HN 0.434 nan 8.150 nan 0.000 0.493 93 F N -0.839 119.211 119.950 0.166 0.000 2.577 93 F HA 0.669 5.196 4.527 -0.000 0.000 0.318 93 F C -0.435 175.525 175.800 0.267 0.000 1.065 93 F CA -0.709 57.375 58.000 0.140 0.000 0.929 93 F CB 2.169 41.231 39.000 0.104 0.000 1.237 93 F HN 0.428 nan 8.300 nan 0.000 0.468 94 L N 4.046 125.518 121.223 0.416 0.000 2.298 94 L HA 0.597 4.936 4.340 -0.000 0.000 0.284 94 L C -1.440 175.581 176.870 0.252 0.000 1.013 94 L CA -0.472 54.607 54.840 0.399 0.000 0.824 94 L CB 0.797 43.063 42.059 0.345 0.000 1.221 94 L HN 0.505 nan 8.230 nan 0.000 0.418 95 L N 6.677 128.015 121.223 0.192 0.000 2.301 95 L HA 0.467 4.807 4.340 -0.000 0.000 0.278 95 L C -0.537 176.380 176.870 0.078 0.000 1.022 95 L CA -0.849 54.058 54.840 0.113 0.000 0.854 95 L CB 1.463 43.572 42.059 0.083 0.000 1.226 95 L HN 0.297 nan 8.230 nan 0.000 0.429 96 V N 3.246 123.200 119.914 0.067 0.000 2.455 96 V HA 0.170 4.290 4.120 -0.000 0.000 0.273 96 V C 0.305 176.418 176.094 0.031 0.000 1.045 96 V CA -0.383 61.945 62.300 0.046 0.000 0.976 96 V CB 1.035 32.884 31.823 0.043 0.000 0.993 96 V HN 0.726 nan 8.190 nan 0.000 0.475 97 Q N 2.819 122.634 119.800 0.024 0.000 2.222 97 Q HA 0.675 5.014 4.340 -0.000 0.000 0.252 97 Q C 0.072 176.080 176.000 0.014 0.000 0.926 97 Q CA -0.660 55.153 55.803 0.017 0.000 0.899 97 Q CB 1.863 30.609 28.738 0.014 0.000 1.250 97 Q HN 0.880 nan 8.270 nan 0.000 0.441 98 A N 2.396 125.223 122.820 0.011 0.000 2.488 98 A HA 0.123 4.443 4.320 -0.000 0.000 0.249 98 A C 0.169 177.758 177.584 0.008 0.000 1.083 98 A CA -0.210 51.832 52.037 0.009 0.000 0.768 98 A CB 0.199 19.203 19.000 0.008 0.000 1.017 98 A HN 0.626 nan 8.150 nan 0.000 0.496 99 K N 0.000 120.405 120.400 0.008 0.000 2.780 99 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 99 K CA 0.000 56.291 56.287 0.007 0.000 0.838 99 K CB 0.000 32.504 32.500 0.007 0.000 1.064 99 K HN 0.000 nan 8.250 nan 0.000 0.543