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 1xtc_1_H DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIYTL NDKIFSYTES LAGKREMAII TFKNGAIFQV DATA SEQUENCE EVPSSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcTWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.709 174.700 0.016 0.000 1.109 1 T CA 0.000 62.110 62.100 0.016 0.000 1.349 1 T CB 0.000 68.880 68.868 0.020 0.000 0.612 2 P HA 0.383 nan 4.420 nan 0.000 0.286 2 P C -0.317 176.993 177.300 0.017 0.000 1.269 2 P CA -0.517 62.596 63.100 0.020 0.000 0.787 2 P CB 0.984 32.703 31.700 0.033 0.000 0.920 3 Q N 1.219 121.025 119.800 0.011 0.000 2.246 3 Q HA 0.179 4.517 4.340 -0.003 0.000 0.202 3 Q C -0.298 175.704 176.000 0.004 0.000 0.883 3 Q CA -0.092 55.715 55.803 0.007 0.000 0.952 3 Q CB 0.278 29.019 28.738 0.005 0.000 1.078 3 Q HN 0.430 nan 8.270 nan 0.000 0.493 4 N N 0.232 118.934 118.700 0.003 0.000 2.525 4 N HA 0.197 4.935 4.740 -0.003 0.000 0.270 4 N C -0.065 175.441 175.510 -0.007 0.000 1.321 4 N CA -0.650 52.398 53.050 -0.003 0.000 0.797 4 N CB 1.268 39.752 38.487 -0.005 0.000 1.529 4 N HN -0.079 nan 8.380 nan 0.000 0.491 5 I N 0.410 120.967 120.570 -0.021 0.000 2.852 5 I HA 0.054 4.223 4.170 -0.003 0.000 0.264 5 I C 1.593 177.684 176.117 -0.043 0.000 1.179 5 I CA 1.563 62.838 61.300 -0.042 0.000 1.480 5 I CB -0.302 37.666 38.000 -0.053 0.000 1.111 5 I HN 0.545 nan 8.210 nan 0.000 0.441 6 T N 0.885 115.422 114.554 -0.030 0.000 2.668 6 T HA -0.115 4.233 4.350 -0.003 0.000 0.262 6 T C 1.440 176.134 174.700 -0.010 0.000 1.045 6 T CA 1.832 63.916 62.100 -0.027 0.000 1.152 6 T CB -0.242 68.612 68.868 -0.023 0.000 0.864 6 T HN 0.350 nan 8.240 nan 0.000 0.419 7 D N 1.037 121.437 120.400 0.001 0.000 2.219 7 D HA -0.011 4.627 4.640 -0.003 0.000 0.205 7 D C 2.060 178.383 176.300 0.038 0.000 0.970 7 D CA 0.422 54.431 54.000 0.015 0.000 0.851 7 D CB -0.282 40.525 40.800 0.011 0.000 0.943 7 D HN 0.281 nan 8.370 nan 0.000 0.488 8 L N 0.206 121.450 121.223 0.036 0.000 2.109 8 L HA -0.103 4.235 4.340 -0.003 0.000 0.207 8 L C 2.467 179.408 176.870 0.119 0.000 1.086 8 L CA 0.987 55.873 54.840 0.076 0.000 0.760 8 L CB -0.136 41.949 42.059 0.043 0.000 0.910 8 L HN 0.049 nan 8.230 nan 0.000 0.437 9 c N -0.022 118.587 118.600 0.015 0.000 2.440 9 c HA -0.070 4.498 4.570 -0.003 0.000 0.278 9 c C 3.066 177.224 174.090 0.115 0.000 1.295 9 c CA 0.724 57.035 56.329 -0.029 0.000 1.738 9 c CB -0.970 41.467 42.510 -0.123 0.000 1.987 9 c HN 0.691 nan 8.230 nan 0.000 0.492 10 A N -0.327 122.545 122.820 0.086 0.000 2.032 10 A HA -0.242 4.076 4.320 -0.003 0.000 0.221 10 A C 1.988 179.631 177.584 0.098 0.000 1.165 10 A CA 1.844 53.928 52.037 0.078 0.000 0.645 10 A CB -0.710 18.312 19.000 0.037 0.000 0.807 10 A HN 0.784 nan 8.150 nan 0.000 0.453 11 E N -1.927 118.345 120.200 0.120 0.000 2.409 11 E HA -0.087 4.261 4.350 -0.003 0.000 0.198 11 E C -0.587 175.814 176.600 -0.331 0.000 1.024 11 E CA 0.347 56.678 56.400 -0.113 0.000 0.861 11 E CB -0.023 29.518 29.700 -0.266 0.000 0.788 11 E HN 0.766 nan 8.360 nan 0.000 0.521 12 Y N -1.185 119.154 120.300 0.067 0.000 2.587 12 Y HA 0.180 4.729 4.550 -0.003 0.000 0.337 12 Y C 1.153 177.133 175.900 0.134 0.000 1.065 12 Y CA -0.950 57.216 58.100 0.110 0.000 1.126 12 Y CB 0.858 39.391 38.460 0.122 0.000 1.279 12 Y HN 0.005 nan 8.280 nan 0.000 0.489 13 H N -0.932 118.303 119.070 0.276 0.000 2.652 13 H HA 0.328 4.882 4.556 -0.003 0.000 0.274 13 H C -1.098 174.329 175.328 0.166 0.000 1.021 13 H CA 0.040 56.185 56.048 0.163 0.000 1.187 13 H CB 0.055 29.871 29.762 0.090 0.000 1.505 13 H HN 0.667 nan 8.280 nan 0.000 0.530 14 N N 1.066 119.875 118.700 0.181 0.000 2.620 14 N HA 0.098 4.836 4.740 -0.003 0.000 0.277 14 N C -0.979 174.699 175.510 0.280 0.000 1.726 14 N CA -0.218 52.946 53.050 0.191 0.000 0.840 14 N CB 0.742 39.302 38.487 0.120 0.000 1.379 14 N HN 0.275 nan 8.380 nan 0.000 0.506 15 T N -2.111 112.519 114.554 0.128 0.000 2.906 15 T HA 0.723 5.072 4.350 -0.003 0.000 0.295 15 T C -0.904 173.759 174.700 -0.062 0.000 1.061 15 T CA -0.778 61.282 62.100 -0.067 0.000 1.000 15 T CB 2.608 71.328 68.868 -0.248 0.000 1.103 15 T HN 0.301 nan 8.240 nan 0.000 0.486 16 Q N 1.133 120.878 119.800 -0.091 0.000 2.456 16 Q HA 0.610 4.948 4.340 -0.003 0.000 0.284 16 Q C -1.717 174.204 176.000 -0.133 0.000 1.061 16 Q CA -1.163 54.578 55.803 -0.104 0.000 0.799 16 Q CB 1.781 30.453 28.738 -0.110 0.000 1.445 16 Q HN 0.513 nan 8.270 nan 0.000 0.411 17 I N 1.790 122.249 120.570 -0.186 0.000 2.499 17 I HA 0.360 4.528 4.170 -0.003 0.000 0.296 17 I C -0.972 174.958 176.117 -0.310 0.000 0.992 17 I CA -0.792 60.405 61.300 -0.172 0.000 1.297 17 I CB 0.829 38.755 38.000 -0.123 0.000 1.410 17 I HN 0.625 nan 8.210 nan 0.000 0.507 18 Y N 3.057 123.298 120.300 -0.098 0.000 2.349 18 Y HA 0.281 4.829 4.550 -0.002 0.000 0.324 18 Y C 0.041 175.879 175.900 -0.104 0.000 1.005 18 Y CA -0.736 57.306 58.100 -0.096 0.000 1.240 18 Y CB 1.534 39.888 38.460 -0.177 0.000 1.117 18 Y HN 0.406 nan 8.280 nan 0.000 0.463 19 T N 5.272 119.854 114.554 0.047 0.000 2.794 19 T HA 0.241 4.589 4.350 -0.003 0.000 0.304 19 T C 0.945 175.684 174.700 0.064 0.000 0.973 19 T CA -0.369 61.752 62.100 0.035 0.000 0.972 19 T CB 0.540 69.414 68.868 0.010 0.000 0.952 19 T HN 0.431 nan 8.240 nan 0.000 0.509 20 L N 1.698 122.950 121.223 0.049 0.000 2.379 20 L HA 0.309 4.647 4.340 -0.003 0.000 0.190 20 L C 0.863 177.794 176.870 0.102 0.000 1.111 20 L CA 0.504 55.379 54.840 0.058 0.000 0.820 20 L CB -1.183 40.841 42.059 -0.057 0.000 1.046 20 L HN 0.587 nan 8.230 nan 0.000 0.485 21 N N 1.905 120.672 118.700 0.110 0.000 2.681 21 N HA -0.186 4.552 4.740 -0.003 0.000 0.259 21 N C -0.611 174.973 175.510 0.123 0.000 1.066 21 N CA 0.996 54.104 53.050 0.098 0.000 0.717 21 N CB -0.696 37.828 38.487 0.060 0.000 0.885 21 N HN 0.605 nan 8.380 nan 0.000 0.547 22 D N -0.747 119.765 120.400 0.188 0.000 2.779 22 D HA 0.529 5.167 4.640 -0.003 0.000 0.331 22 D C -1.291 175.096 176.300 0.145 0.000 1.331 22 D CA -0.538 53.567 54.000 0.175 0.000 0.866 22 D CB 0.732 41.669 40.800 0.229 0.000 1.409 22 D HN 0.182 nan 8.370 nan 0.000 0.486 23 K N 0.426 120.823 120.400 -0.006 0.000 2.318 23 K HA 0.652 4.970 4.320 -0.003 0.000 0.249 23 K C -0.483 175.865 176.600 -0.419 0.000 0.942 23 K CA -0.681 55.517 56.287 -0.149 0.000 0.808 23 K CB 1.327 33.756 32.500 -0.117 0.000 1.189 23 K HN 0.362 nan 8.250 nan 0.000 0.428 24 I N 3.495 123.742 120.570 -0.539 0.000 2.752 24 I HA -0.087 4.081 4.170 -0.003 0.000 0.286 24 I C 0.721 176.687 176.117 -0.252 0.000 1.180 24 I CA -0.084 60.806 61.300 -0.682 0.000 1.404 24 I CB -0.066 37.804 38.000 -0.217 0.000 1.389 24 I HN 0.637 nan 8.210 nan 0.000 0.549 25 F N 6.232 125.975 119.950 -0.344 0.000 2.113 25 F HA -0.120 4.407 4.527 -0.001 0.000 0.297 25 F C 1.365 177.235 175.800 0.117 0.000 1.103 25 F CA 0.829 58.773 58.000 -0.093 0.000 1.248 25 F CB 0.017 38.992 39.000 -0.042 0.000 0.999 25 F HN 0.561 nan 8.300 nan 0.000 0.475 26 S N -1.940 113.772 115.700 0.021 0.000 2.661 26 S HA 0.536 5.004 4.470 -0.003 0.000 0.285 26 S C -1.757 172.918 174.600 0.124 0.000 1.138 26 S CA -0.620 57.607 58.200 0.045 0.000 0.855 26 S CB 2.459 65.542 63.200 -0.195 0.000 1.136 26 S HN 0.238 nan 8.310 nan 0.000 0.484 27 Y N 0.356 120.502 120.300 -0.257 0.000 2.313 27 Y HA 0.512 5.060 4.550 -0.004 0.000 0.320 27 Y C -1.427 174.302 175.900 -0.285 0.000 1.171 27 Y CA -0.207 57.711 58.100 -0.304 0.000 1.093 27 Y CB 1.294 39.426 38.460 -0.547 0.000 1.224 27 Y HN 0.944 nan 8.280 nan 0.000 0.421 28 T N 5.176 119.435 114.554 -0.492 0.000 2.908 28 T HA 0.631 4.979 4.350 -0.003 0.000 0.290 28 T C -1.243 173.138 174.700 -0.532 0.000 1.034 28 T CA -0.935 60.960 62.100 -0.343 0.000 1.010 28 T CB 2.096 70.841 68.868 -0.204 0.000 1.068 28 T HN 0.652 nan 8.240 nan 0.000 0.481 29 E N 0.337 120.390 120.200 -0.244 0.000 2.313 29 E HA 0.506 4.854 4.350 -0.003 0.000 0.280 29 E C -1.283 175.279 176.600 -0.063 0.000 0.898 29 E CA -0.713 55.593 56.400 -0.157 0.000 0.803 29 E CB 1.583 31.282 29.700 -0.002 0.000 1.286 29 E HN 0.434 nan 8.360 nan 0.000 0.401 30 S N 3.234 118.896 115.700 -0.063 0.000 2.617 30 S HA 0.451 4.919 4.470 -0.003 0.000 0.283 30 S C 0.324 174.911 174.600 -0.023 0.000 1.189 30 S CA -0.696 57.482 58.200 -0.037 0.000 1.036 30 S CB 1.069 64.247 63.200 -0.036 0.000 1.014 30 S HN 0.729 nan 8.310 nan 0.000 0.522 31 L N 3.134 124.349 121.223 -0.014 0.000 2.966 31 L HA 0.688 5.026 4.340 -0.003 0.000 0.262 31 L C 0.638 177.503 176.870 -0.008 0.000 1.165 31 L CA -0.232 54.603 54.840 -0.008 0.000 0.978 31 L CB 0.035 42.092 42.059 -0.003 0.000 1.337 31 L HN 0.601 nan 8.230 nan 0.000 0.563 32 A N 1.637 124.451 122.820 -0.011 0.000 2.541 32 A HA 0.467 4.785 4.320 -0.003 0.000 0.293 32 A C 1.128 178.707 177.584 -0.008 0.000 1.307 32 A CA 0.286 52.317 52.037 -0.009 0.000 0.978 32 A CB -1.322 17.671 19.000 -0.012 0.000 1.111 32 A HN 0.526 nan 8.150 nan 0.000 0.535 33 G N 1.789 110.586 108.800 -0.005 0.000 2.337 33 G HA2 0.108 4.067 3.960 -0.003 0.000 0.265 33 G HA3 0.108 4.067 3.960 -0.003 0.000 0.265 33 G C 0.657 175.555 174.900 -0.003 0.000 0.745 33 G CA 1.013 46.111 45.100 -0.003 0.000 1.005 33 G HN 1.527 nan 8.290 nan 0.000 0.323 34 K N 0.370 120.769 120.400 -0.002 0.000 3.477 34 K HA -0.154 4.164 4.320 -0.003 0.000 0.270 34 K C 1.018 177.617 176.600 -0.002 0.000 1.295 34 K CA 1.314 57.600 56.287 -0.001 0.000 0.941 34 K CB -0.904 31.596 32.500 -0.001 0.000 1.419 34 K HN 0.545 nan 8.250 nan 0.000 0.509 35 R N 1.141 121.638 120.500 -0.005 0.000 2.579 35 R HA 0.093 4.431 4.340 -0.003 0.000 0.386 35 R C -1.364 174.928 176.300 -0.014 0.000 1.065 35 R CA -0.109 55.986 56.100 -0.009 0.000 1.143 35 R CB 0.682 30.975 30.300 -0.013 0.000 1.357 35 R HN 0.192 nan 8.270 nan 0.000 0.644 36 E N 2.410 122.603 120.200 -0.012 0.000 1.802 36 E HA 0.103 4.451 4.350 -0.003 0.000 0.265 36 E C 0.362 176.949 176.600 -0.021 0.000 1.168 36 E CA 0.026 56.417 56.400 -0.015 0.000 1.033 36 E CB -0.070 29.624 29.700 -0.010 0.000 1.095 36 E HN 0.444 nan 8.360 nan 0.000 0.436 37 M N -0.835 118.747 119.600 -0.031 0.000 3.043 37 M HA 0.862 5.340 4.480 -0.003 0.000 0.296 37 M C -1.495 174.759 176.300 -0.076 0.000 1.272 37 M CA -1.149 54.128 55.300 -0.039 0.000 0.789 37 M CB 1.935 34.517 32.600 -0.029 0.000 1.846 37 M HN 0.090 nan 8.290 nan 0.000 0.447 38 A N 1.611 124.372 122.820 -0.099 0.000 2.532 38 A HA 0.681 4.999 4.320 -0.003 0.000 0.296 38 A C -1.561 175.931 177.584 -0.153 0.000 1.058 38 A CA -0.650 51.264 52.037 -0.206 0.000 0.729 38 A CB 1.556 20.380 19.000 -0.293 0.000 1.285 38 A HN 0.918 nan 8.150 nan 0.000 0.396 39 I N 3.484 123.935 120.570 -0.198 0.000 2.603 39 I HA 0.879 5.047 4.170 -0.003 0.000 0.300 39 I C -0.856 175.182 176.117 -0.131 0.000 1.017 39 I CA -1.296 59.946 61.300 -0.098 0.000 1.098 39 I CB 1.541 39.499 38.000 -0.071 0.000 1.279 39 I HN 0.928 nan 8.210 nan 0.000 0.437 40 I N 3.869 124.453 120.570 0.023 0.000 2.802 40 I HA 0.707 4.875 4.170 -0.003 0.000 0.298 40 I C -1.017 175.257 176.117 0.261 0.000 1.176 40 I CA -0.267 61.103 61.300 0.118 0.000 1.025 40 I CB 2.379 40.514 38.000 0.225 0.000 1.243 40 I HN 0.794 nan 8.210 nan 0.000 0.424 41 T N 1.607 116.319 114.554 0.262 0.000 2.887 41 T HA 0.745 5.093 4.350 -0.003 0.000 0.292 41 T C -1.191 173.808 174.700 0.498 0.000 1.087 41 T CA -0.425 61.900 62.100 0.375 0.000 1.009 41 T CB 1.876 70.865 68.868 0.203 0.000 1.203 41 T HN 0.451 nan 8.240 nan 0.000 0.518 42 F N 1.053 121.113 119.950 0.182 0.000 2.522 42 F HA 0.526 5.052 4.527 -0.002 0.000 0.324 42 F C 1.701 177.582 175.800 0.135 0.000 1.077 42 F CA -1.611 56.500 58.000 0.184 0.000 0.944 42 F CB 2.151 41.230 39.000 0.132 0.000 1.175 42 F HN 0.856 nan 8.300 nan 0.000 0.468 43 K N 0.582 121.071 120.400 0.147 0.000 2.152 43 K HA -0.253 4.065 4.320 -0.003 0.000 0.206 43 K C 1.092 177.645 176.600 -0.078 0.000 1.048 43 K CA 2.265 58.401 56.287 -0.252 0.000 0.933 43 K CB -0.569 31.588 32.500 -0.573 0.000 0.721 43 K HN 0.725 nan 8.250 nan 0.000 0.447 44 N N 0.763 119.493 118.700 0.051 0.000 2.192 44 N HA -0.139 4.599 4.740 -0.003 0.000 0.188 44 N C 1.434 176.957 175.510 0.022 0.000 1.013 44 N CA 2.284 55.356 53.050 0.036 0.000 0.863 44 N CB -0.324 38.203 38.487 0.066 0.000 0.990 44 N HN 0.532 nan 8.380 nan 0.000 0.430 45 G N -2.209 106.623 108.800 0.053 0.000 2.485 45 G HA2 0.049 4.008 3.960 -0.003 0.000 0.181 45 G HA3 0.049 4.008 3.960 -0.003 0.000 0.181 45 G C 0.101 174.992 174.900 -0.015 0.000 0.999 45 G CA -0.040 45.076 45.100 0.026 0.000 0.721 45 G HN 0.697 nan 8.290 nan 0.000 0.486 46 A N 0.504 123.304 122.820 -0.033 0.000 2.531 46 A HA 0.587 4.905 4.320 -0.003 0.000 0.236 46 A C 0.167 177.601 177.584 -0.250 0.000 1.062 46 A CA 0.863 52.761 52.037 -0.231 0.000 0.760 46 A CB -0.122 18.736 19.000 -0.236 0.000 0.995 46 A HN 1.138 nan 8.150 nan 0.000 0.501 47 I N 0.097 120.263 120.570 -0.672 0.000 2.785 47 I HA 0.854 5.022 4.170 -0.003 0.000 0.302 47 I C -0.660 174.726 176.117 -1.218 0.000 1.069 47 I CA -0.592 60.369 61.300 -0.564 0.000 1.045 47 I CB 1.532 39.344 38.000 -0.313 0.000 1.236 47 I HN 0.470 nan 8.210 nan 0.000 0.429 48 F N 1.086 121.002 119.950 -0.057 0.000 2.693 48 F HA 0.633 5.158 4.527 -0.004 0.000 0.309 48 F C -0.508 175.290 175.800 -0.003 0.000 1.129 48 F CA -0.698 57.278 58.000 -0.041 0.000 0.948 48 F CB 1.809 40.772 39.000 -0.062 0.000 1.315 48 F HN 0.641 nan 8.300 nan 0.000 0.447 49 Q N -0.011 119.927 119.800 0.229 0.000 2.496 49 Q HA 0.917 5.255 4.340 -0.003 0.000 0.286 49 Q C -2.038 174.037 176.000 0.125 0.000 1.103 49 Q CA -1.151 54.725 55.803 0.121 0.000 0.813 49 Q CB 2.836 31.625 28.738 0.086 0.000 1.444 49 Q HN 0.434 nan 8.270 nan 0.000 0.443 50 V N 1.472 121.424 119.914 0.064 0.000 2.357 50 V HA 0.237 4.355 4.120 -0.003 0.000 0.281 50 V C -0.689 175.420 176.094 0.024 0.000 1.015 50 V CA -0.740 61.590 62.300 0.049 0.000 0.827 50 V CB 0.907 32.745 31.823 0.026 0.000 1.018 50 V HN 0.786 nan 8.190 nan 0.000 0.432 51 E N 1.970 122.199 120.200 0.048 0.000 2.481 51 E HA 0.085 4.433 4.350 -0.003 0.000 0.263 51 E C 0.223 176.811 176.600 -0.020 0.000 0.992 51 E CA -0.014 56.413 56.400 0.046 0.000 0.938 51 E CB 1.418 31.196 29.700 0.130 0.000 0.933 51 E HN 0.605 nan 8.360 nan 0.000 0.453 52 V N 4.745 124.663 119.914 0.008 0.000 2.450 52 V HA 0.110 4.228 4.120 -0.003 0.000 0.281 52 V C -2.173 173.928 176.094 0.012 0.000 1.019 52 V CA -1.610 60.688 62.300 -0.004 0.000 1.062 52 V CB 0.146 31.974 31.823 0.008 0.000 0.979 52 V HN 0.504 nan 8.190 nan 0.000 0.477 53 P HA 0.306 nan 4.420 nan 0.000 0.270 53 P C -0.018 177.365 177.300 0.139 0.000 1.216 53 P CA 0.388 63.472 63.100 -0.026 0.000 0.788 53 P CB 0.433 32.100 31.700 -0.056 0.000 0.883 54 S N -1.279 114.571 115.700 0.250 0.000 2.475 54 S HA 0.212 4.680 4.470 -0.003 0.000 0.286 54 S C 0.041 174.687 174.600 0.077 0.000 0.934 54 S CA 0.121 58.444 58.200 0.205 0.000 1.197 54 S CB -0.991 62.264 63.200 0.091 0.000 1.474 54 S HN 0.630 nan 8.310 nan 0.000 0.443 55 S N -0.504 115.198 115.700 0.004 0.000 1.479 55 S HA -0.261 4.208 4.470 -0.003 0.000 0.247 55 S C 1.326 175.884 174.600 -0.071 0.000 0.765 55 S CA 1.475 59.659 58.200 -0.026 0.000 1.208 55 S CB -1.351 61.827 63.200 -0.036 0.000 1.401 55 S HN 1.088 nan 8.310 nan 0.000 0.505 56 Q N 2.443 122.137 119.800 -0.175 0.000 2.331 56 Q HA -0.048 4.290 4.340 -0.003 0.000 0.203 56 Q C 0.013 175.810 176.000 -0.338 0.000 0.944 56 Q CA 1.059 56.694 55.803 -0.280 0.000 0.892 56 Q CB -0.444 28.068 28.738 -0.377 0.000 0.983 56 Q HN 0.797 nan 8.270 nan 0.000 0.482 57 H N 2.832 121.872 119.070 -0.050 0.000 3.118 57 H HA 0.216 4.771 4.556 -0.002 0.000 0.266 57 H C 0.185 175.512 175.328 -0.002 0.000 1.465 57 H CA -0.402 55.631 56.048 -0.024 0.000 1.460 57 H CB -0.777 28.977 29.762 -0.014 0.000 1.661 57 H HN 0.246 nan 8.280 nan 0.000 0.516 58 I N 0.564 121.182 120.570 0.080 0.000 2.996 58 I HA -0.229 3.939 4.170 -0.003 0.000 0.311 58 I C 1.058 177.224 176.117 0.081 0.000 1.219 58 I CA -0.030 61.309 61.300 0.066 0.000 1.452 58 I CB 0.326 38.358 38.000 0.054 0.000 1.319 58 I HN 0.373 nan 8.210 nan 0.000 0.564 59 D N 3.051 123.486 120.400 0.058 0.000 2.407 59 D HA -0.331 4.307 4.640 -0.003 0.000 0.197 59 D C 1.799 178.128 176.300 0.048 0.000 1.024 59 D CA 2.017 56.046 54.000 0.048 0.000 0.924 59 D CB -0.554 40.266 40.800 0.034 0.000 0.888 59 D HN 0.797 nan 8.370 nan 0.000 0.456 60 S N 0.244 115.977 115.700 0.055 0.000 2.362 60 S HA -0.170 4.298 4.470 -0.003 0.000 0.221 60 S C 1.752 176.386 174.600 0.056 0.000 1.032 60 S CA 0.573 58.805 58.200 0.053 0.000 0.973 60 S CB -0.585 62.649 63.200 0.057 0.000 0.849 60 S HN 0.384 nan 8.310 nan 0.000 0.465 61 Q N 1.097 120.943 119.800 0.077 0.000 2.466 61 Q HA 0.218 4.556 4.340 -0.003 0.000 0.210 61 Q C 1.684 177.702 176.000 0.031 0.000 0.961 61 Q CA 0.267 56.115 55.803 0.076 0.000 0.953 61 Q CB -0.193 28.623 28.738 0.130 0.000 1.011 61 Q HN 0.511 nan 8.270 nan 0.000 0.516 62 K N 1.369 121.784 120.400 0.026 0.000 2.001 62 K HA -0.078 4.240 4.320 -0.003 0.000 0.208 62 K C 1.794 178.390 176.600 -0.008 0.000 1.048 62 K CA 0.928 57.211 56.287 -0.008 0.000 0.932 62 K CB 0.057 32.561 32.500 0.006 0.000 0.715 62 K HN 0.093 nan 8.250 nan 0.000 0.437 63 K N 0.293 120.698 120.400 0.009 0.000 2.211 63 K HA -0.141 4.177 4.320 -0.003 0.000 0.204 63 K C 1.995 178.601 176.600 0.011 0.000 1.047 63 K CA 1.188 57.481 56.287 0.010 0.000 0.935 63 K CB -0.032 32.478 32.500 0.016 0.000 0.728 63 K HN 0.146 nan 8.250 nan 0.000 0.452 64 A N 0.929 123.757 122.820 0.014 0.000 1.935 64 A HA -0.044 4.275 4.320 -0.003 0.000 0.214 64 A C 2.015 179.603 177.584 0.006 0.000 1.178 64 A CA 0.650 52.698 52.037 0.019 0.000 0.640 64 A CB -0.256 18.766 19.000 0.036 0.000 0.825 64 A HN 0.113 nan 8.150 nan 0.000 0.447 65 I N 0.122 120.681 120.570 -0.019 0.000 2.118 65 I HA -0.272 3.896 4.170 -0.003 0.000 0.241 65 I C 2.446 178.553 176.117 -0.016 0.000 1.070 65 I CA 1.557 62.830 61.300 -0.045 0.000 1.327 65 I CB -0.194 37.728 38.000 -0.130 0.000 1.034 65 I HN 0.237 nan 8.210 nan 0.000 0.405 66 E N 0.230 120.423 120.200 -0.012 0.000 2.085 66 E HA -0.272 4.076 4.350 -0.003 0.000 0.194 66 E C 2.125 178.734 176.600 0.016 0.000 0.994 66 E CA 1.116 57.518 56.400 0.003 0.000 0.801 66 E CB -0.514 29.187 29.700 0.002 0.000 0.743 66 E HN 0.407 nan 8.360 nan 0.000 0.453 67 R N 0.295 120.804 120.500 0.015 0.000 2.097 67 R HA -0.166 4.173 4.340 -0.003 0.000 0.236 67 R C 2.382 178.698 176.300 0.028 0.000 1.135 67 R CA 2.231 58.343 56.100 0.019 0.000 0.934 67 R CB -0.357 29.953 30.300 0.017 0.000 0.846 67 R HN 0.157 nan 8.270 nan 0.000 0.431 68 M N 0.758 120.375 119.600 0.028 0.000 2.460 68 M HA -0.092 4.386 4.480 -0.003 0.000 0.263 68 M C 1.337 177.674 176.300 0.063 0.000 1.071 68 M CA 1.659 56.982 55.300 0.039 0.000 1.096 68 M CB 0.226 32.842 32.600 0.028 0.000 1.408 68 M HN 0.072 nan 8.290 nan 0.000 0.463 69 K N -0.394 120.044 120.400 0.063 0.000 2.228 69 K HA -0.066 4.252 4.320 -0.003 0.000 0.202 69 K C 1.090 177.773 176.600 0.137 0.000 1.051 69 K CA 1.156 57.505 56.287 0.104 0.000 0.960 69 K CB -0.055 32.489 32.500 0.074 0.000 0.743 69 K HN 0.343 nan 8.250 nan 0.000 0.458 70 D N 0.108 120.555 120.400 0.078 0.000 2.234 70 D HA -0.066 4.572 4.640 -0.003 0.000 0.205 70 D C 1.582 177.908 176.300 0.044 0.000 0.962 70 D CA 1.074 55.102 54.000 0.047 0.000 0.855 70 D CB -0.041 40.775 40.800 0.026 0.000 0.951 70 D HN 0.046 nan 8.370 nan 0.000 0.500 71 T N 0.533 115.123 114.554 0.060 0.000 2.978 71 T HA 0.079 4.427 4.350 -0.003 0.000 0.262 71 T C 2.068 176.821 174.700 0.089 0.000 1.063 71 T CA 0.245 62.379 62.100 0.057 0.000 1.140 71 T CB 0.091 68.986 68.868 0.045 0.000 0.886 71 T HN 0.102 nan 8.240 nan 0.000 0.470 72 L N 0.833 122.142 121.223 0.144 0.000 2.093 72 L HA -0.002 4.336 4.340 -0.003 0.000 0.208 72 L C 2.892 179.910 176.870 0.246 0.000 1.085 72 L CA 1.220 56.203 54.840 0.238 0.000 0.755 72 L CB -0.569 41.653 42.059 0.272 0.000 0.904 72 L HN 0.190 nan 8.230 nan 0.000 0.435 73 R N 0.963 121.512 120.500 0.082 0.000 2.055 73 R HA -0.179 4.159 4.340 -0.003 0.000 0.228 73 R C 2.297 178.521 176.300 -0.126 0.000 1.143 73 R CA 1.594 57.487 56.100 -0.345 0.000 0.945 73 R CB -0.423 29.589 30.300 -0.479 0.000 0.841 73 R HN 0.179 nan 8.270 nan 0.000 0.429 74 I N 1.529 122.069 120.570 -0.050 0.000 2.454 74 I HA -0.191 3.978 4.170 -0.003 0.000 0.254 74 I C 2.228 178.349 176.117 0.006 0.000 1.156 74 I CA 1.500 62.788 61.300 -0.020 0.000 1.433 74 I CB -0.131 37.860 38.000 -0.015 0.000 1.082 74 I HN 0.361 nan 8.210 nan 0.000 0.432 75 A N -0.658 122.183 122.820 0.035 0.000 1.929 75 A HA -0.242 4.076 4.320 -0.003 0.000 0.216 75 A C 2.263 179.855 177.584 0.013 0.000 1.176 75 A CA 1.554 53.611 52.037 0.033 0.000 0.628 75 A CB -1.090 17.944 19.000 0.057 0.000 0.816 75 A HN 0.574 nan 8.150 nan 0.000 0.444 76 Y N 0.123 120.386 120.300 -0.061 0.000 2.049 76 Y HA -0.221 4.328 4.550 -0.003 0.000 0.277 76 Y C 2.005 177.852 175.900 -0.089 0.000 1.143 76 Y CA 2.079 60.130 58.100 -0.082 0.000 1.115 76 Y CB -0.491 37.895 38.460 -0.124 0.000 0.975 76 Y HN 0.203 nan 8.280 nan 0.000 0.487 77 L N -0.284 120.971 121.223 0.053 0.000 1.989 77 L HA -0.222 4.116 4.340 -0.003 0.000 0.211 77 L C 2.645 179.472 176.870 -0.071 0.000 1.071 77 L CA 2.557 57.408 54.840 0.018 0.000 0.749 77 L CB -1.414 40.671 42.059 0.044 0.000 0.890 77 L HN 0.324 nan 8.230 nan 0.000 0.431 78 T N -1.492 113.028 114.554 -0.057 0.000 3.118 78 T HA -0.030 4.318 4.350 -0.003 0.000 0.260 78 T C 0.436 175.095 174.700 -0.068 0.000 1.139 78 T CA 0.575 62.645 62.100 -0.050 0.000 1.085 78 T CB -0.247 68.603 68.868 -0.029 0.000 0.934 78 T HN 0.521 nan 8.240 nan 0.000 0.518 79 E N -0.592 119.541 120.200 -0.112 0.000 2.833 79 E HA -0.182 4.166 4.350 -0.003 0.000 0.289 79 E C 0.653 177.195 176.600 -0.096 0.000 0.980 79 E CA -0.022 56.298 56.400 -0.132 0.000 0.897 79 E CB -2.346 27.279 29.700 -0.125 0.000 1.440 79 E HN 0.611 nan 8.360 nan 0.000 0.410 80 A N 0.796 123.570 122.820 -0.078 0.000 5.554 80 A HA -0.259 4.059 4.320 -0.003 0.000 0.335 80 A C 0.727 178.303 177.584 -0.013 0.000 1.745 80 A CA 2.449 54.463 52.037 -0.039 0.000 0.758 80 A CB -0.724 18.239 19.000 -0.060 0.000 1.400 80 A HN 1.197 nan 8.150 nan 0.000 0.410 81 K N -3.659 116.747 120.400 0.010 0.000 2.200 81 K HA 0.154 4.472 4.320 -0.003 0.000 0.983 81 K C -0.915 175.723 176.600 0.062 0.000 0.818 81 K CA 1.095 57.404 56.287 0.036 0.000 1.005 81 K CB -1.573 30.939 32.500 0.020 0.000 3.207 81 K HN 2.293 nan 8.250 nan 0.000 0.189 82 V N 2.817 122.800 119.914 0.114 0.000 2.532 82 V HA 0.527 4.645 4.120 -0.003 0.000 0.295 82 V C 0.980 177.140 176.094 0.110 0.000 1.041 82 V CA 0.180 62.554 62.300 0.123 0.000 0.926 82 V CB 1.832 33.765 31.823 0.182 0.000 0.992 82 V HN 0.756 nan 8.190 nan 0.000 0.457 83 E N 3.888 124.123 120.200 0.059 0.000 2.038 83 E HA 0.166 4.514 4.350 -0.003 0.000 0.190 83 E C 0.021 176.634 176.600 0.022 0.000 0.967 83 E CA 0.724 57.147 56.400 0.038 0.000 0.816 83 E CB 0.355 30.066 29.700 0.018 0.000 0.784 83 E HN 0.830 nan 8.360 nan 0.000 0.456 84 K N -0.032 120.365 120.400 -0.005 0.000 2.536 84 K HA 0.427 4.745 4.320 -0.003 0.000 0.269 84 K C -0.980 175.572 176.600 -0.079 0.000 0.965 84 K CA -0.792 55.475 56.287 -0.033 0.000 0.860 84 K CB 1.734 34.217 32.500 -0.029 0.000 1.423 84 K HN -0.088 nan 8.250 nan 0.000 0.438 85 L N 0.688 121.833 121.223 -0.129 0.000 2.319 85 L HA 0.475 4.813 4.340 -0.003 0.000 0.267 85 L C -0.561 176.218 176.870 -0.152 0.000 1.011 85 L CA -0.816 53.893 54.840 -0.219 0.000 0.818 85 L CB 1.744 43.518 42.059 -0.475 0.000 1.316 85 L HN 0.953 nan 8.230 nan 0.000 0.432 86 c N 2.014 120.485 118.600 -0.215 0.000 2.335 86 c HA 0.665 5.234 4.570 -0.003 0.000 0.318 86 c C 0.450 174.335 174.090 -0.342 0.000 1.150 86 c CA -0.302 55.871 56.329 -0.260 0.000 1.466 86 c CB -0.355 41.964 42.510 -0.318 0.000 2.024 86 c HN 0.902 nan 8.230 nan 0.000 0.429 87 T N 2.935 117.384 114.554 -0.174 0.000 2.895 87 T HA 0.560 4.908 4.350 -0.003 0.000 0.283 87 T C -0.524 174.110 174.700 -0.111 0.000 1.014 87 T CA -0.456 61.618 62.100 -0.043 0.000 1.037 87 T CB 1.029 70.118 68.868 0.368 0.000 1.006 87 T HN 0.749 nan 8.240 nan 0.000 0.468 88 W N 3.555 124.871 121.300 0.028 0.000 2.331 88 W HA 0.254 4.912 4.660 -0.004 0.000 0.306 88 W C 0.557 177.012 176.519 -0.107 0.000 1.162 88 W CA -1.045 56.278 57.345 -0.036 0.000 1.232 88 W CB 0.747 30.193 29.460 -0.024 0.000 1.235 88 W HN 0.898 nan 8.180 nan 0.000 0.479 89 N N 1.483 120.184 118.700 0.001 0.000 2.398 89 N HA -0.160 4.578 4.740 -0.003 0.000 0.188 89 N C 0.810 176.286 175.510 -0.057 0.000 1.122 89 N CA 0.182 53.075 53.050 -0.261 0.000 0.866 89 N CB -0.613 37.703 38.487 -0.286 0.000 0.970 89 N HN 0.427 nan 8.380 nan 0.000 0.462 90 N N 1.213 119.935 118.700 0.038 0.000 2.309 90 N HA -0.113 4.625 4.740 -0.003 0.000 0.182 90 N C 0.075 175.609 175.510 0.040 0.000 1.018 90 N CA 0.754 53.819 53.050 0.025 0.000 0.876 90 N CB 0.009 38.488 38.487 -0.013 0.000 0.972 90 N HN 0.392 nan 8.380 nan 0.000 0.434 91 K N 0.521 120.969 120.400 0.081 0.000 2.340 91 K HA 0.475 4.794 4.320 -0.003 0.000 0.244 91 K C -1.080 175.645 176.600 0.207 0.000 0.973 91 K CA -0.537 55.819 56.287 0.115 0.000 0.828 91 K CB 1.680 34.243 32.500 0.105 0.000 1.226 91 K HN -0.283 nan 8.250 nan 0.000 0.437 92 T N 3.037 117.682 114.554 0.153 0.000 2.985 92 T HA 0.308 4.656 4.350 -0.003 0.000 0.315 92 T C -2.452 172.279 174.700 0.053 0.000 1.001 92 T CA -1.042 61.132 62.100 0.123 0.000 1.016 92 T CB 1.191 70.116 68.868 0.094 0.000 0.993 92 T HN 0.498 nan 8.240 nan 0.000 0.454 93 P HA 0.311 nan 4.420 nan 0.000 0.276 93 P C -0.349 177.052 177.300 0.168 0.000 1.230 93 P CA -0.510 62.588 63.100 -0.003 0.000 0.776 93 P CB 0.471 32.117 31.700 -0.089 0.000 0.888 94 H N 0.519 119.633 119.070 0.072 0.000 3.163 94 H HA 0.153 4.707 4.556 -0.003 0.000 0.321 94 H C 0.752 176.275 175.328 0.325 0.000 1.006 94 H CA 0.346 56.542 56.048 0.246 0.000 1.344 94 H CB -0.254 29.745 29.762 0.395 0.000 1.272 94 H HN 0.565 nan 8.280 nan 0.000 0.594 95 A N 3.914 127.000 122.820 0.444 0.000 2.304 95 A HA 0.474 4.793 4.320 -0.003 0.000 0.301 95 A C 0.285 178.060 177.584 0.317 0.000 1.132 95 A CA -0.686 51.579 52.037 0.380 0.000 0.819 95 A CB 0.423 19.648 19.000 0.376 0.000 1.094 95 A HN 0.663 nan 8.150 nan 0.000 0.492 96 I N 1.201 121.885 120.570 0.190 0.000 2.474 96 I HA 0.359 4.527 4.170 -0.003 0.000 0.287 96 I C 1.093 177.201 176.117 -0.015 0.000 1.048 96 I CA 0.353 61.651 61.300 -0.003 0.000 1.383 96 I CB 1.785 39.766 38.000 -0.032 0.000 1.412 96 I HN 0.753 nan 8.210 nan 0.000 0.531 97 A N 4.697 127.348 122.820 -0.280 0.000 2.427 97 A HA 0.820 5.138 4.320 -0.003 0.000 0.225 97 A C 0.420 177.805 177.584 -0.331 0.000 1.257 97 A CA 0.489 52.248 52.037 -0.463 0.000 0.985 97 A CB 0.434 18.527 19.000 -1.512 0.000 1.136 97 A HN 0.797 nan 8.150 nan 0.000 0.538 98 A N -0.757 121.906 122.820 -0.260 0.000 2.522 98 A HA 0.650 4.968 4.320 -0.003 0.000 0.291 98 A C -1.666 175.832 177.584 -0.142 0.000 1.039 98 A CA -0.081 51.850 52.037 -0.176 0.000 0.643 98 A CB 0.362 19.245 19.000 -0.194 0.000 1.310 98 A HN 0.778 nan 8.150 nan 0.000 0.436 99 I N 0.601 121.116 120.570 -0.090 0.000 2.842 99 I HA 0.593 4.761 4.170 -0.003 0.000 0.297 99 I C -0.637 175.458 176.117 -0.037 0.000 1.380 99 I CA -0.201 61.061 61.300 -0.064 0.000 1.018 99 I CB 2.450 40.431 38.000 -0.033 0.000 1.311 99 I HN 1.119 nan 8.210 nan 0.000 0.439 100 S N 6.216 121.900 115.700 -0.026 0.000 2.578 100 S HA 0.803 5.271 4.470 -0.003 0.000 0.301 100 S C -0.756 173.849 174.600 0.009 0.000 1.091 100 S CA -0.778 57.416 58.200 -0.010 0.000 1.032 100 S CB 2.389 65.582 63.200 -0.013 0.000 1.064 100 S HN 0.628 nan 8.310 nan 0.000 0.508 101 M N 2.155 121.762 119.600 0.012 0.000 2.124 101 M HA 0.599 5.078 4.480 -0.003 0.000 0.280 101 M C -1.286 175.023 176.300 0.015 0.000 0.954 101 M CA -0.157 55.154 55.300 0.020 0.000 0.958 101 M CB 1.873 34.484 32.600 0.019 0.000 1.611 101 M HN 0.988 nan 8.290 nan 0.000 0.449 102 A N 4.393 127.224 122.820 0.018 0.000 2.323 102 A HA 0.891 5.209 4.320 -0.003 0.000 0.305 102 A C -1.053 176.538 177.584 0.013 0.000 1.275 102 A CA -0.481 51.565 52.037 0.014 0.000 0.804 102 A CB 0.491 19.499 19.000 0.013 0.000 1.152 102 A HN 0.785 nan 8.150 nan 0.000 0.487 103 N N 0.000 118.705 118.700 0.009 0.000 1.763 103 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 103 N CA 0.000 53.053 53.050 0.006 0.000 0.885 103 N CB 0.000 38.489 38.487 0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667