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 2pcc_1_D DATA FIRST_RESID -5 DATA SEQUENCE TEFKAXGSAK KGATLFKTRC LQCHTVEKGG PHKVGPNLHG IFGRHSGQAE DATA SEQUENCE GYSYTDANIK KNVLWDENNM SEYLTNPKKY IPGTKMAFGG LKKEKDRNDL DATA SEQUENCE ITYLKKACE 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 -5 T HA 0.000 nan 4.350 nan 0.000 0.228 -5 T C 0.000 174.734 174.700 0.057 0.000 1.109 -5 T CA 0.000 62.132 62.100 0.053 0.000 1.349 -5 T CB 0.000 68.888 68.868 0.033 0.000 0.612 -4 E N 0.137 120.393 120.200 0.093 0.000 2.671 -4 E HA 0.441 4.791 4.350 0.000 0.000 0.204 -4 E C -0.929 175.762 176.600 0.151 0.000 0.940 -4 E CA -0.390 56.066 56.400 0.092 0.000 1.328 -4 E CB 1.080 30.831 29.700 0.085 0.000 1.214 -4 E HN 0.535 nan 8.360 nan 0.000 0.624 -3 F N 1.103 121.050 119.950 -0.005 0.000 2.565 -3 F HA 0.579 5.106 4.527 0.000 0.000 0.313 -3 F C -1.623 174.168 175.800 -0.016 0.000 1.091 -3 F CA -0.628 57.367 58.000 -0.008 0.000 0.915 -3 F CB 1.226 40.216 39.000 -0.016 0.000 1.208 -3 F HN -0.379 nan 8.300 nan 0.000 0.453 -2 K N 5.446 125.285 120.400 -0.936 0.000 2.463 -2 K HA 0.695 5.015 4.320 0.000 0.000 0.255 -2 K C -0.206 175.647 176.600 -1.245 0.000 0.942 -2 K CA -0.956 54.810 56.287 -0.869 0.000 0.814 -2 K CB 1.977 34.253 32.500 -0.373 0.000 1.122 -2 K HN 0.867 nan 8.250 nan 0.000 0.425 2 S N 0.142 115.881 115.700 0.065 0.000 2.405 2 S HA 0.497 4.967 4.470 0.000 0.000 0.291 2 S C 1.219 175.885 174.600 0.109 0.000 1.137 2 S CA 0.649 58.890 58.200 0.069 0.000 1.061 2 S CB 0.500 63.732 63.200 0.054 0.000 1.001 2 S HN 1.706 nan 8.310 nan 0.000 0.507 3 A N 4.621 127.515 122.820 0.124 0.000 2.276 3 A HA 0.207 4.527 4.320 0.000 0.000 0.212 3 A C 1.792 179.496 177.584 0.200 0.000 1.230 3 A CA 0.352 52.505 52.037 0.192 0.000 0.844 3 A CB -0.233 18.868 19.000 0.169 0.000 0.860 3 A HN 0.740 nan 8.150 nan 0.000 0.486 4 K N 0.598 121.071 120.400 0.121 0.000 2.276 4 K HA 0.070 4.390 4.320 0.000 0.000 0.198 4 K C 1.773 178.405 176.600 0.052 0.000 1.052 4 K CA 1.493 57.832 56.287 0.086 0.000 0.984 4 K CB -0.024 32.512 32.500 0.060 0.000 0.836 4 K HN 0.289 nan 8.250 nan 0.000 0.490 5 K N -0.637 119.795 120.400 0.053 0.000 2.128 5 K HA 0.112 4.432 4.320 0.000 0.000 0.202 5 K C 1.812 178.425 176.600 0.021 0.000 1.050 5 K CA 1.370 57.676 56.287 0.031 0.000 0.966 5 K CB -0.610 31.913 32.500 0.038 0.000 0.759 5 K HN 0.120 nan 8.250 nan 0.000 0.454 6 G N -0.237 108.604 108.800 0.070 0.000 2.564 6 G HA2 -0.152 3.808 3.960 0.000 0.000 0.216 6 G HA3 -0.152 3.808 3.960 0.000 0.000 0.216 6 G C 1.269 176.097 174.900 -0.120 0.000 1.124 6 G CA 0.764 45.921 45.100 0.096 0.000 0.764 6 G HN 0.451 nan 8.290 nan 0.000 0.550 7 A N 0.143 122.799 122.820 -0.275 0.000 1.909 7 A HA 0.127 4.447 4.320 0.000 0.000 0.209 7 A C 2.493 179.883 177.584 -0.323 0.000 1.247 7 A CA 1.869 53.438 52.037 -0.780 0.000 0.660 7 A CB -0.954 17.780 19.000 -0.443 0.000 0.910 7 A HN 0.380 nan 8.150 nan 0.000 0.465 8 T N -0.719 113.752 114.554 -0.138 0.000 2.737 8 T HA -0.195 4.155 4.350 0.000 0.000 0.269 8 T C 1.740 176.411 174.700 -0.049 0.000 1.040 8 T CA 1.994 64.058 62.100 -0.060 0.000 1.142 8 T CB -0.442 68.411 68.868 -0.024 0.000 0.861 8 T HN 0.118 nan 8.240 nan 0.000 0.456 9 L N -0.366 120.828 121.223 -0.048 0.000 2.141 9 L HA 0.216 4.556 4.340 0.000 0.000 0.209 9 L C 2.101 178.939 176.870 -0.053 0.000 1.094 9 L CA 1.414 56.241 54.840 -0.022 0.000 0.763 9 L CB -0.893 41.173 42.059 0.012 0.000 0.908 9 L HN 0.407 nan 8.230 nan 0.000 0.437 10 F N 0.101 119.923 119.950 -0.214 0.000 2.075 10 F HA -0.254 4.273 4.527 0.000 0.000 0.297 10 F C 2.260 177.995 175.800 -0.109 0.000 1.113 10 F CA 1.540 59.416 58.000 -0.206 0.000 1.218 10 F CB -0.126 38.596 39.000 -0.463 0.000 0.984 10 F HN -0.074 nan 8.300 nan 0.000 0.472 11 K N 0.141 120.537 120.400 -0.006 0.000 1.991 11 K HA -0.164 4.156 4.320 0.000 0.000 0.212 11 K C 2.272 178.828 176.600 -0.073 0.000 1.049 11 K CA 2.444 58.727 56.287 -0.006 0.000 0.932 11 K CB -1.425 31.090 32.500 0.026 0.000 0.717 11 K HN 0.506 nan 8.250 nan 0.000 0.441 12 T N -1.347 113.169 114.554 -0.064 0.000 2.851 12 T HA 0.008 4.358 4.350 0.000 0.000 0.262 12 T C 1.827 176.494 174.700 -0.055 0.000 1.043 12 T CA 0.575 62.647 62.100 -0.047 0.000 1.140 12 T CB 0.023 68.877 68.868 -0.023 0.000 0.872 12 T HN -0.053 nan 8.240 nan 0.000 0.446 13 R N -0.517 119.943 120.500 -0.067 0.000 2.254 13 R HA 0.380 4.720 4.340 0.000 0.000 0.195 13 R C 1.994 178.237 176.300 -0.094 0.000 0.957 13 R CA 0.443 56.545 56.100 0.003 0.000 1.024 13 R CB -0.704 29.645 30.300 0.082 0.000 0.952 13 R HN 0.496 nan 8.270 nan 0.000 0.484 14 C N -0.779 118.330 119.300 -0.318 0.000 3.264 14 C HA 0.196 4.656 4.460 0.000 0.000 0.555 14 C C 2.093 176.758 174.990 -0.541 0.000 1.349 14 C CA -0.378 58.331 59.018 -0.516 0.000 2.522 14 C CB -0.575 26.601 27.740 -0.941 0.000 3.588 14 C HN 0.305 nan 8.230 nan 0.000 0.547 15 L N 2.857 123.738 121.223 -0.571 0.000 2.263 15 L HA -0.172 4.168 4.340 0.000 0.000 0.216 15 L C 2.710 179.519 176.870 -0.101 0.000 1.111 15 L CA 2.479 57.183 54.840 -0.226 0.000 0.773 15 L CB -0.731 41.332 42.059 0.007 0.000 0.906 15 L HN 0.607 nan 8.230 nan 0.000 0.439 16 Q N -1.833 117.888 119.800 -0.133 0.000 2.226 16 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 16 Q C 1.604 177.530 176.000 -0.124 0.000 0.975 16 Q CA 2.026 57.774 55.803 -0.092 0.000 0.866 16 Q CB -0.942 27.750 28.738 -0.077 0.000 0.915 16 Q HN 0.602 nan 8.270 nan 0.000 0.440 17 C N 0.304 119.469 119.300 -0.224 0.000 3.491 17 C HA 0.434 4.894 4.460 0.000 0.000 0.298 17 C C 0.109 174.780 174.990 -0.532 0.000 1.424 17 C CA -0.556 58.237 59.018 -0.375 0.000 1.772 17 C CB -0.523 26.921 27.740 -0.492 0.000 2.447 17 C HN 0.438 nan 8.230 nan 0.000 0.670 18 H N -0.081 118.973 119.070 -0.027 0.000 3.037 18 H HA 0.437 4.993 4.556 0.000 0.000 0.355 18 H C -0.608 174.823 175.328 0.172 0.000 1.263 18 H CA 0.122 56.202 56.048 0.054 0.000 1.129 18 H CB 1.805 31.595 29.762 0.047 0.000 1.861 18 H HN 0.195 nan 8.280 nan 0.000 0.546 19 T N -1.626 113.133 114.554 0.343 0.000 2.887 19 T HA 0.484 4.835 4.350 0.000 0.000 0.288 19 T C 0.840 175.676 174.700 0.227 0.000 1.021 19 T CA -0.433 61.831 62.100 0.273 0.000 1.000 19 T CB 1.453 70.430 68.868 0.181 0.000 1.034 19 T HN 0.362 nan 8.240 nan 0.000 0.467 20 V N -1.895 118.100 119.914 0.136 0.000 3.572 20 V HA 0.361 4.481 4.120 0.000 0.000 0.260 20 V C 0.334 176.477 176.094 0.081 0.000 1.324 20 V CA -0.312 62.009 62.300 0.034 0.000 1.068 20 V CB -0.735 30.980 31.823 -0.179 0.000 0.837 20 V HN 0.746 nan 8.190 nan 0.000 0.450 21 E N 1.890 122.121 120.200 0.050 0.000 2.438 21 E HA 0.188 4.538 4.350 0.000 0.000 0.261 21 E C 0.069 176.611 176.600 -0.097 0.000 1.103 21 E CA 0.006 56.405 56.400 -0.002 0.000 0.959 21 E CB 0.210 29.897 29.700 -0.023 0.000 0.958 21 E HN 0.478 nan 8.360 nan 0.000 0.447 22 K N 0.952 121.142 120.400 -0.349 0.000 2.453 22 K HA 0.098 4.418 4.320 0.000 0.000 0.280 22 K C 0.519 176.960 176.600 -0.266 0.000 1.045 22 K CA 0.849 56.728 56.287 -0.681 0.000 1.059 22 K CB -0.319 31.795 32.500 -0.644 0.000 0.901 22 K HN 0.688 nan 8.250 nan 0.000 0.475 23 G N 3.480 112.180 108.800 -0.168 0.000 2.421 23 G HA2 -0.261 3.699 3.960 0.000 0.000 0.300 23 G HA3 -0.261 3.699 3.960 0.000 0.000 0.300 23 G C 0.418 175.291 174.900 -0.045 0.000 0.974 23 G CA 0.222 45.287 45.100 -0.058 0.000 1.062 23 G HN 0.878 nan 8.290 nan 0.000 0.514 24 G N -0.030 108.764 108.800 -0.010 0.000 2.588 24 G HA2 0.737 4.697 3.960 0.000 0.000 0.281 24 G HA3 0.737 4.697 3.960 0.000 0.000 0.281 24 G C -1.603 173.305 174.900 0.013 0.000 1.236 24 G CA -0.626 44.480 45.100 0.010 0.000 0.969 24 G HN 0.354 nan 8.290 nan 0.000 0.504 25 P HA 0.224 nan 4.420 nan 0.000 0.276 25 P C -0.501 176.880 177.300 0.135 0.000 1.252 25 P CA -0.303 62.793 63.100 -0.005 0.000 0.802 25 P CB 0.905 32.611 31.700 0.010 0.000 1.035 26 H N -0.265 118.854 119.070 0.081 0.000 2.534 26 H HA 0.386 4.942 4.556 0.000 0.000 0.364 26 H C 0.817 176.189 175.328 0.072 0.000 1.328 26 H CA -0.455 55.665 56.048 0.120 0.000 1.415 26 H CB 0.929 30.800 29.762 0.181 0.000 1.573 26 H HN 0.349 nan 8.280 nan 0.000 0.601 27 K N -0.665 119.866 120.400 0.218 0.000 1.698 27 K HA 0.116 4.436 4.320 0.000 0.000 0.273 27 K C 1.162 177.788 176.600 0.044 0.000 0.736 27 K CA -0.424 55.912 56.287 0.081 0.000 0.426 27 K CB 0.222 32.746 32.500 0.040 0.000 2.492 27 K HN 0.126 nan 8.250 nan 0.000 0.860 28 V N 1.398 121.299 119.914 -0.021 0.000 2.332 28 V HA -0.129 3.991 4.120 0.000 0.000 0.248 28 V C 1.181 177.301 176.094 0.043 0.000 1.055 28 V CA 2.050 64.331 62.300 -0.032 0.000 1.038 28 V CB -0.625 31.155 31.823 -0.073 0.000 0.651 28 V HN 0.695 nan 8.190 nan 0.000 0.450 29 G N -0.902 107.879 108.800 -0.032 0.000 2.644 29 G HA2 0.619 4.580 3.960 0.000 0.000 0.307 29 G HA3 0.619 4.580 3.960 0.000 0.000 0.307 29 G C -3.186 171.730 174.900 0.027 0.000 1.250 29 G CA -1.581 43.517 45.100 -0.003 0.000 0.996 29 G HN 0.136 nan 8.290 nan 0.000 0.489 30 P HA 0.075 nan 4.420 nan 0.000 0.271 30 P C -0.113 177.184 177.300 -0.005 0.000 1.216 30 P CA -0.600 62.171 63.100 -0.549 0.000 0.776 30 P CB 0.637 31.784 31.700 -0.921 0.000 0.881 31 N N 3.246 122.004 118.700 0.097 0.000 2.454 31 N HA -0.014 4.726 4.740 0.000 0.000 0.254 31 N C 0.064 175.610 175.510 0.060 0.000 1.228 31 N CA 0.349 53.531 53.050 0.220 0.000 0.900 31 N CB 0.332 39.013 38.487 0.324 0.000 1.089 31 N HN 0.361 nan 8.380 nan 0.000 0.449 32 L N 2.153 123.378 121.223 0.004 0.000 2.818 32 L HA 0.099 4.439 4.340 0.000 0.000 0.243 32 L C 0.491 177.302 176.870 -0.100 0.000 1.185 32 L CA -0.504 54.255 54.840 -0.136 0.000 0.988 32 L CB -0.762 41.136 42.059 -0.269 0.000 1.292 32 L HN 0.612 nan 8.230 nan 0.000 0.519 33 H N 1.384 120.414 119.070 -0.067 0.000 3.034 33 H HA 0.175 4.731 4.556 0.000 0.000 0.324 33 H C 1.152 176.433 175.328 -0.077 0.000 1.015 33 H CA 0.712 56.716 56.048 -0.074 0.000 1.429 33 H CB 0.633 30.376 29.762 -0.031 0.000 1.429 33 H HN 0.317 nan 8.280 nan 0.000 0.585 34 G N 4.939 113.375 108.800 -0.607 0.000 2.386 34 G HA2 -0.298 3.663 3.960 0.000 0.000 0.295 34 G HA3 -0.298 3.663 3.960 0.000 0.000 0.295 34 G C 0.866 175.639 174.900 -0.211 0.000 0.979 34 G CA 0.631 45.486 45.100 -0.409 0.000 1.193 34 G HN 0.691 nan 8.290 nan 0.000 0.508 35 I N -0.083 120.303 120.570 -0.307 0.000 2.480 35 I HA 0.324 4.494 4.170 0.000 0.000 0.251 35 I C 1.120 177.139 176.117 -0.164 0.000 1.124 35 I CA -0.737 60.388 61.300 -0.292 0.000 1.444 35 I CB -0.200 37.469 38.000 -0.551 0.000 1.098 35 I HN 0.213 nan 8.210 nan 0.000 0.428 36 F N 2.295 122.193 119.950 -0.088 0.000 2.571 36 F HA 0.396 4.923 4.527 0.000 0.000 0.384 36 F C 1.692 177.455 175.800 -0.061 0.000 1.058 36 F CA 0.178 58.141 58.000 -0.061 0.000 1.200 36 F CB -0.601 38.337 39.000 -0.103 0.000 1.077 36 F HN 0.281 nan 8.300 nan 0.000 0.558 37 G N 2.134 111.031 108.800 0.161 0.000 2.136 37 G HA2 -0.260 3.700 3.960 0.000 0.000 0.242 37 G HA3 -0.260 3.700 3.960 0.000 0.000 0.242 37 G C 0.338 175.191 174.900 -0.078 0.000 0.989 37 G CA -0.136 44.967 45.100 0.005 0.000 0.682 37 G HN 0.655 nan 8.290 nan 0.000 0.522 38 R N 0.048 120.526 120.500 -0.036 0.000 2.828 38 R HA 0.508 4.848 4.340 0.000 0.000 0.264 38 R C -0.713 175.509 176.300 -0.129 0.000 1.022 38 R CA -0.705 55.358 56.100 -0.061 0.000 1.021 38 R CB 0.725 31.036 30.300 0.019 0.000 1.163 38 R HN 0.291 nan 8.270 nan 0.000 0.494 39 H N 0.971 120.013 119.070 -0.046 0.000 2.527 39 H HA 0.063 4.619 4.556 0.000 0.000 0.321 39 H C 0.265 175.491 175.328 -0.171 0.000 1.087 39 H CA 0.049 56.004 56.048 -0.155 0.000 1.337 39 H CB 1.400 31.073 29.762 -0.149 0.000 1.440 39 H HN 0.691 nan 8.280 nan 0.000 0.490 40 S N 1.985 117.541 115.700 -0.240 0.000 2.631 40 S HA -0.084 4.386 4.470 0.000 0.000 0.311 40 S C 1.247 175.716 174.600 -0.219 0.000 1.254 40 S CA 0.185 58.290 58.200 -0.158 0.000 1.039 40 S CB -0.030 62.935 63.200 -0.393 0.000 0.753 40 S HN 1.023 nan 8.310 nan 0.000 0.494 41 G N 2.497 111.030 108.800 -0.444 0.000 2.371 41 G HA2 -0.204 3.756 3.960 0.000 0.000 0.299 41 G HA3 -0.204 3.756 3.960 0.000 0.000 0.299 41 G C 0.333 174.656 174.900 -0.962 0.000 1.014 41 G CA 0.474 44.670 45.100 -1.506 0.000 1.097 41 G HN 0.797 nan 8.290 nan 0.000 0.512 42 Q N -1.316 118.237 119.800 -0.411 0.000 2.149 42 Q HA 0.462 4.802 4.340 0.000 0.000 0.221 42 Q C 1.422 177.488 176.000 0.110 0.000 0.807 42 Q CA 0.481 56.233 55.803 -0.083 0.000 1.000 42 Q CB 0.788 29.513 28.738 -0.021 0.000 1.157 42 Q HN 0.981 nan 8.270 nan 0.000 0.487 43 A N 1.322 124.303 122.820 0.268 0.000 2.536 43 A HA 0.052 4.372 4.320 0.000 0.000 0.234 43 A C 0.365 178.149 177.584 0.333 0.000 1.076 43 A CA 0.331 52.549 52.037 0.302 0.000 0.769 43 A CB 0.396 19.529 19.000 0.222 0.000 1.020 43 A HN 0.040 nan 8.150 nan 0.000 0.508 44 E N -0.146 120.236 120.200 0.304 0.000 2.191 44 E HA 0.433 4.783 4.350 0.000 0.000 0.278 44 E C 0.660 177.464 176.600 0.341 0.000 0.972 44 E CA 0.635 57.193 56.400 0.263 0.000 0.804 44 E CB 1.356 31.160 29.700 0.173 0.000 1.110 44 E HN 1.458 nan 8.360 nan 0.000 0.394 45 G N 3.121 112.084 108.800 0.272 0.000 2.272 45 G HA2 -0.307 3.653 3.960 0.000 0.000 0.280 45 G HA3 -0.307 3.653 3.960 0.000 0.000 0.280 45 G C -0.640 174.460 174.900 0.333 0.000 1.067 45 G CA 0.670 45.911 45.100 0.236 0.000 0.902 45 G HN 0.425 nan 8.290 nan 0.000 0.500 46 Y N 0.697 121.098 120.300 0.168 0.000 2.386 46 Y HA 0.554 5.104 4.550 0.000 0.000 0.334 46 Y C 0.223 176.107 175.900 -0.027 0.000 1.002 46 Y CA -1.273 56.813 58.100 -0.024 0.000 1.068 46 Y CB 1.708 39.910 38.460 -0.429 0.000 1.203 46 Y HN 0.558 nan 8.280 nan 0.000 0.443 47 S N 5.588 121.204 115.700 -0.140 0.000 2.681 47 S HA 0.365 4.835 4.470 0.000 0.000 0.313 47 S C -0.717 173.999 174.600 0.193 0.000 1.137 47 S CA -0.485 57.741 58.200 0.043 0.000 1.045 47 S CB -0.758 62.406 63.200 -0.060 0.000 1.208 47 S HN 0.522 nan 8.310 nan 0.000 0.523 48 Y N 2.253 122.771 120.300 0.362 0.000 2.281 48 Y HA 0.299 4.849 4.550 0.000 0.000 0.337 48 Y C 1.862 177.866 175.900 0.173 0.000 1.304 48 Y CA -0.243 58.038 58.100 0.301 0.000 1.465 48 Y CB 0.515 39.080 38.460 0.175 0.000 1.350 48 Y HN 0.660 nan 8.280 nan 0.000 0.575 49 T N -2.397 112.356 114.554 0.331 0.000 2.788 49 T HA 0.092 4.443 4.350 0.000 0.000 0.280 49 T C 0.335 175.134 174.700 0.165 0.000 0.984 49 T CA -0.601 61.618 62.100 0.199 0.000 0.972 49 T CB 0.622 69.585 68.868 0.158 0.000 1.039 49 T HN 0.493 nan 8.240 nan 0.000 0.530 50 D N 0.405 120.869 120.400 0.107 0.000 2.178 50 D HA 0.070 4.710 4.640 0.000 0.000 0.202 50 D C 2.292 178.622 176.300 0.050 0.000 0.974 50 D CA 1.346 55.387 54.000 0.068 0.000 0.841 50 D CB -0.641 40.187 40.800 0.048 0.000 0.953 50 D HN 0.675 nan 8.370 nan 0.000 0.478 51 A N 0.916 123.776 122.820 0.067 0.000 1.877 51 A HA -0.211 4.109 4.320 0.000 0.000 0.216 51 A C 2.056 179.673 177.584 0.054 0.000 1.186 51 A CA 1.456 53.525 52.037 0.054 0.000 0.620 51 A CB -0.609 18.439 19.000 0.079 0.000 0.822 51 A HN 0.153 nan 8.150 nan 0.000 0.443 52 N N -0.076 118.690 118.700 0.110 0.000 2.381 52 N HA -0.067 4.673 4.740 0.000 0.000 0.182 52 N C 1.435 176.933 175.510 -0.019 0.000 1.025 52 N CA 0.857 53.979 53.050 0.120 0.000 0.888 52 N CB -0.180 38.479 38.487 0.287 0.000 0.965 52 N HN 0.487 nan 8.380 nan 0.000 0.438 53 I N 0.306 120.867 120.570 -0.014 0.000 2.270 53 I HA -0.117 4.053 4.170 0.000 0.000 0.239 53 I C 1.591 177.657 176.117 -0.085 0.000 1.080 53 I CA 0.640 61.896 61.300 -0.074 0.000 1.383 53 I CB -0.339 37.654 38.000 -0.012 0.000 1.097 53 I HN -0.058 nan 8.210 nan 0.000 0.420 54 K N 1.021 121.387 120.400 -0.057 0.000 2.520 54 K HA -0.194 4.126 4.320 0.000 0.000 0.197 54 K C 1.684 178.223 176.600 -0.103 0.000 1.043 54 K CA 0.943 57.188 56.287 -0.069 0.000 0.944 54 K CB -0.154 32.320 32.500 -0.044 0.000 0.770 54 K HN -0.015 nan 8.250 nan 0.000 0.480 55 K N 0.029 120.352 120.400 -0.129 0.000 2.242 55 K HA 0.124 4.444 4.320 0.000 0.000 0.200 55 K C 0.377 176.845 176.600 -0.221 0.000 1.050 55 K CA 0.261 56.436 56.287 -0.188 0.000 0.981 55 K CB 0.101 32.469 32.500 -0.220 0.000 0.795 55 K HN 0.168 nan 8.250 nan 0.000 0.477 56 N N 0.833 119.404 118.700 -0.215 0.000 2.628 56 N HA -0.192 4.548 4.740 0.000 0.000 0.247 56 N C -1.004 174.370 175.510 -0.226 0.000 1.157 56 N CA 0.523 53.449 53.050 -0.205 0.000 0.729 56 N CB -0.734 37.630 38.487 -0.205 0.000 1.083 56 N HN -0.036 nan 8.380 nan 0.000 0.554 57 V N 1.334 120.986 119.914 -0.437 0.000 2.678 57 V HA -0.120 4.000 4.120 0.000 0.000 0.304 57 V C 1.169 176.867 176.094 -0.659 0.000 1.086 57 V CA 0.390 62.334 62.300 -0.592 0.000 1.246 57 V CB 0.629 31.869 31.823 -0.973 0.000 0.861 57 V HN 0.226 nan 8.190 nan 0.000 0.491 58 L N 7.125 128.131 121.223 -0.361 0.000 2.334 58 L HA 0.324 4.664 4.340 0.000 0.000 0.286 58 L C 0.016 176.723 176.870 -0.272 0.000 1.108 58 L CA -0.235 54.361 54.840 -0.407 0.000 0.875 58 L CB -0.347 41.459 42.059 -0.421 0.000 1.246 58 L HN 0.841 nan 8.230 nan 0.000 0.439 59 W N 5.818 127.064 121.300 -0.089 0.000 2.484 59 W HA 0.072 4.732 4.660 0.000 0.000 0.337 59 W C 0.421 176.985 176.519 0.075 0.000 1.214 59 W CA -0.018 57.314 57.345 -0.022 0.000 1.296 59 W CB 0.263 29.671 29.460 -0.087 0.000 1.174 59 W HN 0.691 nan 8.180 nan 0.000 0.564 60 D N 0.149 120.795 120.400 0.412 0.000 2.663 60 D HA -0.025 4.616 4.640 0.000 0.000 0.233 60 D C 0.825 177.164 176.300 0.066 0.000 1.240 60 D CA -0.667 53.443 54.000 0.182 0.000 0.774 60 D CB 0.603 41.424 40.800 0.034 0.000 1.443 60 D HN 0.456 nan 8.370 nan 0.000 0.441 61 E N 1.457 121.471 120.200 -0.310 0.000 2.433 61 E HA -0.326 4.024 4.350 0.000 0.000 0.209 61 E C 0.024 176.444 176.600 -0.300 0.000 1.065 61 E CA 1.349 57.419 56.400 -0.551 0.000 0.863 61 E CB -0.381 28.821 29.700 -0.830 0.000 0.772 61 E HN 0.511 nan 8.360 nan 0.000 0.524 62 N N 0.970 119.626 118.700 -0.074 0.000 2.591 62 N HA -0.048 4.692 4.740 0.000 0.000 0.200 62 N C 1.655 177.193 175.510 0.046 0.000 1.040 62 N CA 1.064 54.121 53.050 0.012 0.000 0.911 62 N CB -0.488 38.025 38.487 0.043 0.000 1.259 62 N HN 0.524 nan 8.380 nan 0.000 0.438 63 N N 0.964 119.717 118.700 0.088 0.000 2.166 63 N HA -0.150 4.590 4.740 0.000 0.000 0.186 63 N C 1.913 177.506 175.510 0.138 0.000 1.019 63 N CA 1.036 54.146 53.050 0.100 0.000 0.856 63 N CB -0.213 38.370 38.487 0.160 0.000 0.993 63 N HN 0.004 nan 8.380 nan 0.000 0.426 64 M N 1.290 121.066 119.600 0.292 0.000 2.080 64 M HA -0.057 4.423 4.480 0.000 0.000 0.260 64 M C 1.591 177.972 176.300 0.136 0.000 1.068 64 M CA 1.557 57.022 55.300 0.275 0.000 1.109 64 M CB -0.232 32.504 32.600 0.227 0.000 1.342 64 M HN 0.140 nan 8.290 nan 0.000 0.405 65 S N -0.299 115.436 115.700 0.059 0.000 2.481 65 S HA -0.097 4.373 4.470 0.000 0.000 0.231 65 S C 1.691 176.295 174.600 0.007 0.000 0.996 65 S CA 1.143 59.363 58.200 0.033 0.000 0.942 65 S CB -0.336 62.886 63.200 0.037 0.000 0.768 65 S HN 0.564 nan 8.310 nan 0.000 0.520 66 E N 0.546 120.711 120.200 -0.059 0.000 2.014 66 E HA -0.081 4.269 4.350 0.000 0.000 0.190 66 E C 1.774 178.262 176.600 -0.186 0.000 0.980 66 E CA 0.669 56.974 56.400 -0.158 0.000 0.807 66 E CB -0.303 29.197 29.700 -0.334 0.000 0.770 66 E HN 0.490 nan 8.360 nan 0.000 0.451 67 Y N 1.374 121.346 120.300 -0.547 0.000 2.132 67 Y HA -0.269 4.281 4.550 0.000 0.000 0.280 67 Y C 1.637 177.525 175.900 -0.021 0.000 1.193 67 Y CA 1.667 59.593 58.100 -0.291 0.000 1.157 67 Y CB -0.232 38.187 38.460 -0.070 0.000 0.966 67 Y HN 0.080 nan 8.280 nan 0.000 0.511 68 L N -0.790 120.337 121.223 -0.160 0.000 2.465 68 L HA -0.132 4.209 4.340 0.000 0.000 0.224 68 L C 1.966 178.852 176.870 0.027 0.000 1.145 68 L CA 1.388 56.138 54.840 -0.150 0.000 0.834 68 L CB -0.809 41.226 42.059 -0.041 0.000 0.944 68 L HN 0.278 nan 8.230 nan 0.000 0.451 69 T N -0.866 113.687 114.554 -0.002 0.000 2.896 69 T HA -0.046 4.304 4.350 0.000 0.000 0.263 69 T C 1.028 175.737 174.700 0.016 0.000 1.050 69 T CA 0.832 62.947 62.100 0.025 0.000 1.140 69 T CB -0.015 68.868 68.868 0.024 0.000 0.877 69 T HN 0.127 nan 8.240 nan 0.000 0.457 70 N N 0.256 118.965 118.700 0.014 0.000 2.946 70 N HA 0.179 4.919 4.740 0.000 0.000 0.213 70 N C -2.770 172.786 175.510 0.077 0.000 1.440 70 N CA -1.274 51.799 53.050 0.039 0.000 0.745 70 N CB 1.293 39.813 38.487 0.056 0.000 1.471 70 N HN -0.142 nan 8.380 nan 0.000 0.569 71 P HA -0.199 nan 4.420 nan 0.000 0.218 71 P C 1.071 178.500 177.300 0.215 0.000 1.165 71 P CA 1.759 64.869 63.100 0.017 0.000 0.922 71 P CB 0.511 32.175 31.700 -0.060 0.000 0.794 72 K N -0.445 120.046 120.400 0.152 0.000 2.147 72 K HA -0.157 4.163 4.320 0.000 0.000 0.205 72 K C 2.080 178.772 176.600 0.153 0.000 1.049 72 K CA 1.440 57.815 56.287 0.146 0.000 0.936 72 K CB -0.426 32.132 32.500 0.096 0.000 0.722 72 K HN 0.044 nan 8.250 nan 0.000 0.446 73 K N -0.754 119.743 120.400 0.160 0.000 2.057 73 K HA -0.186 4.134 4.320 0.000 0.000 0.207 73 K C 1.999 178.726 176.600 0.210 0.000 1.049 73 K CA 1.369 57.751 56.287 0.158 0.000 0.931 73 K CB -0.295 32.295 32.500 0.150 0.000 0.714 73 K HN 0.118 nan 8.250 nan 0.000 0.440 74 Y N 0.073 120.469 120.300 0.160 0.000 2.243 74 Y HA 0.193 4.743 4.550 0.000 0.000 0.293 74 Y C 0.020 176.046 175.900 0.210 0.000 1.124 74 Y CA 0.923 59.152 58.100 0.215 0.000 1.159 74 Y CB 0.544 39.211 38.460 0.345 0.000 1.008 74 Y HN -0.047 nan 8.280 nan 0.000 0.527 75 I N 1.467 122.199 120.570 0.270 0.000 2.583 75 I HA 0.279 4.449 4.170 0.000 0.000 0.276 75 I C -2.753 173.458 176.117 0.158 0.000 1.089 75 I CA -2.057 59.339 61.300 0.160 0.000 1.103 75 I CB 1.709 39.841 38.000 0.220 0.000 1.209 75 I HN -0.126 nan 8.210 nan 0.000 0.484 76 P HA 0.230 nan 4.420 nan 0.000 0.271 76 P C 0.917 178.264 177.300 0.078 0.000 1.233 76 P CA 0.436 63.584 63.100 0.080 0.000 0.764 76 P CB 0.805 32.535 31.700 0.049 0.000 0.825 77 G N 1.514 110.366 108.800 0.087 0.000 2.163 77 G HA2 -0.205 3.755 3.960 0.000 0.000 0.213 77 G HA3 -0.205 3.755 3.960 0.000 0.000 0.213 77 G C 0.394 175.363 174.900 0.114 0.000 0.991 77 G CA -0.052 45.099 45.100 0.085 0.000 0.653 77 G HN 0.699 nan 8.290 nan 0.000 0.518 78 T N 0.723 115.364 114.554 0.145 0.000 2.884 78 T HA 0.453 4.803 4.350 0.000 0.000 0.298 78 T C 1.631 176.422 174.700 0.152 0.000 0.998 78 T CA 0.708 62.920 62.100 0.186 0.000 1.124 78 T CB 0.590 69.619 68.868 0.268 0.000 0.931 78 T HN 0.514 nan 8.240 nan 0.000 0.531 79 K N 4.590 125.081 120.400 0.153 0.000 2.404 79 K HA 0.147 4.467 4.320 0.000 0.000 0.194 79 K C 0.834 177.503 176.600 0.116 0.000 1.023 79 K CA -0.125 56.233 56.287 0.118 0.000 1.094 79 K CB -0.038 32.525 32.500 0.105 0.000 0.841 79 K HN 0.604 nan 8.250 nan 0.000 0.523 80 M N 2.188 121.878 119.600 0.149 0.000 2.193 80 M HA 0.217 4.697 4.480 0.000 0.000 0.342 80 M C -0.712 175.663 176.300 0.125 0.000 1.413 80 M CA -0.131 55.249 55.300 0.133 0.000 1.191 80 M CB 0.824 33.529 32.600 0.174 0.000 1.633 80 M HN 0.177 nan 8.290 nan 0.000 0.458 81 A N 6.223 129.104 122.820 0.102 0.000 2.527 81 A HA 0.486 4.806 4.320 0.000 0.000 0.313 81 A C -1.182 176.496 177.584 0.155 0.000 1.410 81 A CA -0.363 51.731 52.037 0.095 0.000 1.060 81 A CB -0.461 18.573 19.000 0.055 0.000 1.137 81 A HN 0.842 nan 8.150 nan 0.000 0.542 82 F N 1.758 121.683 119.950 -0.042 0.000 2.576 82 F HA 0.598 5.126 4.527 0.000 0.000 0.313 82 F C 0.957 176.721 175.800 -0.060 0.000 1.078 82 F CA -0.345 57.617 58.000 -0.063 0.000 0.921 82 F CB 1.669 40.615 39.000 -0.090 0.000 1.232 82 F HN 0.401 nan 8.300 nan 0.000 0.459 83 G N 1.744 109.991 108.800 -0.922 0.000 2.394 83 G HA2 0.367 4.327 3.960 0.000 0.000 0.215 83 G HA3 0.367 4.327 3.960 0.000 0.000 0.215 83 G C 0.507 175.070 174.900 -0.561 0.000 1.165 83 G CA 0.519 45.268 45.100 -0.585 0.000 0.784 83 G HN 1.678 nan 8.290 nan 0.000 0.535 84 G N -1.438 106.786 108.800 -0.960 0.000 2.592 84 G HA2 0.021 3.981 3.960 0.000 0.000 0.685 84 G HA3 0.021 3.981 3.960 0.000 0.000 0.685 84 G C -0.788 173.984 174.900 -0.212 0.000 1.278 84 G CA -0.783 44.138 45.100 -0.298 0.000 0.822 84 G HN 0.463 nan 8.290 nan 0.000 0.652 85 L N 2.578 123.867 121.223 0.110 0.000 2.328 85 L HA 0.247 4.587 4.340 0.000 0.000 0.280 85 L C 1.680 178.577 176.870 0.046 0.000 1.111 85 L CA -0.975 53.930 54.840 0.108 0.000 0.909 85 L CB 0.762 42.947 42.059 0.211 0.000 1.277 85 L HN 0.556 nan 8.230 nan 0.000 0.433 86 K N 1.644 122.045 120.400 0.002 0.000 2.097 86 K HA -0.047 4.273 4.320 0.000 0.000 0.206 86 K C 0.387 176.997 176.600 0.017 0.000 1.049 86 K CA 1.063 57.350 56.287 0.000 0.000 0.933 86 K CB -0.052 32.433 32.500 -0.024 0.000 0.717 86 K HN 0.435 nan 8.250 nan 0.000 0.442 87 K N 1.609 122.024 120.400 0.024 0.000 2.234 87 K HA 0.086 4.406 4.320 0.000 0.000 0.282 87 K C 1.009 177.638 176.600 0.049 0.000 1.039 87 K CA -0.141 56.164 56.287 0.031 0.000 0.928 87 K CB 1.237 33.752 32.500 0.026 0.000 1.039 87 K HN 0.045 nan 8.250 nan 0.000 0.470 88 E N 2.876 123.105 120.200 0.048 0.000 2.049 88 E HA -0.275 4.075 4.350 0.000 0.000 0.198 88 E C 1.348 177.996 176.600 0.080 0.000 1.007 88 E CA 1.920 58.358 56.400 0.064 0.000 0.809 88 E CB 0.156 29.887 29.700 0.052 0.000 0.749 88 E HN 0.479 nan 8.360 nan 0.000 0.450 89 K N 0.710 121.147 120.400 0.062 0.000 2.032 89 K HA -0.190 4.130 4.320 0.000 0.000 0.209 89 K C 1.792 178.446 176.600 0.089 0.000 1.048 89 K CA 1.734 58.060 56.287 0.065 0.000 0.927 89 K CB -0.250 32.275 32.500 0.043 0.000 0.712 89 K HN 0.014 nan 8.250 nan 0.000 0.441 90 D N 1.094 121.541 120.400 0.078 0.000 2.103 90 D HA -0.147 4.493 4.640 0.000 0.000 0.190 90 D C 2.101 178.471 176.300 0.116 0.000 0.997 90 D CA 1.247 55.300 54.000 0.087 0.000 0.833 90 D CB -0.281 40.563 40.800 0.072 0.000 0.961 90 D HN 0.207 nan 8.370 nan 0.000 0.447 91 R N 0.389 120.959 120.500 0.117 0.000 2.094 91 R HA -0.138 4.202 4.340 0.000 0.000 0.239 91 R C 2.042 178.455 176.300 0.189 0.000 1.137 91 R CA 1.261 57.442 56.100 0.134 0.000 0.943 91 R CB -0.438 29.935 30.300 0.121 0.000 0.850 91 R HN 0.266 nan 8.270 nan 0.000 0.433 92 N N 0.887 119.720 118.700 0.223 0.000 2.018 92 N HA -0.172 4.569 4.740 0.000 0.000 0.196 92 N C 1.352 177.051 175.510 0.315 0.000 1.043 92 N CA 1.733 54.985 53.050 0.336 0.000 0.856 92 N CB -0.624 37.976 38.487 0.188 0.000 1.042 92 N HN 0.232 nan 8.380 nan 0.000 0.423 93 D N 1.156 121.674 120.400 0.198 0.000 2.088 93 D HA -0.141 4.499 4.640 0.000 0.000 0.191 93 D C 2.174 178.610 176.300 0.226 0.000 0.992 93 D CA 0.529 54.637 54.000 0.181 0.000 0.831 93 D CB -0.853 40.020 40.800 0.123 0.000 0.973 93 D HN 0.153 nan 8.370 nan 0.000 0.447 94 L N 0.884 122.227 121.223 0.199 0.000 1.978 94 L HA -0.214 4.126 4.340 0.000 0.000 0.218 94 L C 2.154 179.193 176.870 0.282 0.000 1.075 94 L CA 1.722 56.705 54.840 0.239 0.000 0.767 94 L CB -0.570 41.597 42.059 0.180 0.000 0.890 94 L HN 0.014 nan 8.230 nan 0.000 0.434 95 I N -0.322 120.373 120.570 0.208 0.000 2.248 95 I HA -0.334 3.836 4.170 0.000 0.000 0.248 95 I C 2.381 178.592 176.117 0.156 0.000 1.107 95 I CA 2.002 63.388 61.300 0.144 0.000 1.373 95 I CB -1.812 36.126 38.000 -0.104 0.000 1.055 95 I HN 0.435 nan 8.210 nan 0.000 0.418 96 T N 0.591 115.290 114.554 0.243 0.000 2.595 96 T HA -0.269 4.081 4.350 0.000 0.000 0.264 96 T C 1.804 176.601 174.700 0.161 0.000 1.058 96 T CA 1.790 64.035 62.100 0.241 0.000 1.166 96 T CB -0.819 68.212 68.868 0.271 0.000 0.863 96 T HN 0.338 nan 8.240 nan 0.000 0.415 97 Y N 1.879 122.236 120.300 0.095 0.000 2.073 97 Y HA -0.293 4.257 4.550 0.000 0.000 0.270 97 Y C 2.117 178.021 175.900 0.007 0.000 1.226 97 Y CA 1.354 59.480 58.100 0.044 0.000 1.117 97 Y CB -0.809 37.681 38.460 0.050 0.000 0.939 97 Y HN 0.157 nan 8.280 nan 0.000 0.504 98 L N 0.225 121.372 121.223 -0.128 0.000 1.989 98 L HA -0.290 4.050 4.340 0.000 0.000 0.211 98 L C 2.510 179.356 176.870 -0.039 0.000 1.071 98 L CA 2.492 57.228 54.840 -0.172 0.000 0.749 98 L CB -0.599 41.511 42.059 0.085 0.000 0.890 98 L HN 0.382 nan 8.230 nan 0.000 0.431 99 K N -0.453 120.124 120.400 0.295 0.000 2.280 99 K HA -0.205 4.115 4.320 0.000 0.000 0.202 99 K C 2.031 178.630 176.600 -0.001 0.000 1.047 99 K CA 0.851 57.312 56.287 0.291 0.000 0.942 99 K CB -0.215 32.285 32.500 -0.001 0.000 0.739 99 K HN 0.148 nan 8.250 nan 0.000 0.457 100 K N 2.090 122.421 120.400 -0.114 0.000 1.973 100 K HA -0.069 4.251 4.320 0.000 0.000 0.210 100 K C 2.138 178.617 176.600 -0.203 0.000 1.045 100 K CA 1.883 58.077 56.287 -0.155 0.000 0.937 100 K CB -0.442 31.945 32.500 -0.187 0.000 0.721 100 K HN 0.185 nan 8.250 nan 0.000 0.438 101 A N 0.504 123.097 122.820 -0.378 0.000 2.014 101 A HA -0.076 4.244 4.320 0.000 0.000 0.218 101 A C 2.379 179.813 177.584 -0.249 0.000 1.163 101 A CA 1.233 53.050 52.037 -0.367 0.000 0.652 101 A CB -0.794 17.800 19.000 -0.678 0.000 0.808 101 A HN 0.543 nan 8.150 nan 0.000 0.449 102 C N 0.037 119.159 119.300 -0.297 0.000 2.546 102 C HA 0.275 4.735 4.460 0.000 0.000 0.275 102 C C 0.735 175.458 174.990 -0.445 0.000 1.393 102 C CA 0.142 58.964 59.018 -0.328 0.000 1.703 102 C CB -1.731 25.779 27.740 -0.384 0.000 1.710 102 C HN 0.530 nan 8.230 nan 0.000 0.581 103 E N 0.000 120.028 120.200 -0.287 0.000 2.725 103 E HA 0.000 4.350 4.350 0.000 0.000 0.291 103 E CA 0.000 56.259 56.400 -0.235 0.000 0.976 103 E CB 0.000 29.638 29.700 -0.103 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440