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 3cx5_1_W DATA FIRST_RESID 1 DATA SEQUENCE TEFKAGSAKK GATLFKTRCL QCHTVEKGGP HKVGPNLHGI FGRHSGQAEG DATA SEQUENCE YSYTDANIKK NVLWDENNMS EYLTNPXKYI PGTKMAFGGL KKEKDRNDLI DATA SEQUENCE TYLKKACE 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 0.000 174.745 174.700 0.076 0.000 1.109 1 T CA 0.000 62.143 62.100 0.072 0.000 1.349 1 T CB 0.000 68.894 68.868 0.044 0.000 0.612 2 E N 0.546 120.801 120.200 0.092 0.000 2.153 2 E HA 0.059 4.409 4.350 -0.000 0.000 0.194 2 E C 0.507 177.170 176.600 0.105 0.000 0.988 2 E CA 0.513 56.964 56.400 0.085 0.000 0.811 2 E CB -0.103 29.651 29.700 0.089 0.000 0.746 2 E HN 0.652 nan 8.360 nan 0.000 0.466 3 F N 2.625 122.585 119.950 0.017 0.000 2.543 3 F HA 0.037 4.564 4.527 -0.000 0.000 0.375 3 F C 0.126 175.927 175.800 0.002 0.000 1.075 3 F CA -0.113 57.895 58.000 0.013 0.000 1.225 3 F CB 0.413 39.419 39.000 0.011 0.000 1.099 3 F HN -0.377 nan 8.300 nan 0.000 0.561 4 K N 6.141 126.035 120.400 -0.843 0.000 2.345 4 K HA 0.560 4.880 4.320 -0.000 0.000 0.255 4 K C -0.593 175.395 176.600 -1.019 0.000 0.934 4 K CA -0.765 55.100 56.287 -0.703 0.000 0.801 4 K CB 1.615 33.922 32.500 -0.322 0.000 1.137 4 K HN 0.701 nan 8.250 nan 0.000 0.424 5 A N 2.066 124.462 122.820 -0.707 0.000 2.511 5 A HA 0.506 4.826 4.320 -0.000 0.000 0.242 5 A C 0.636 178.083 177.584 -0.229 0.000 1.069 5 A CA 0.708 52.496 52.037 -0.414 0.000 0.763 5 A CB 0.034 18.936 19.000 -0.163 0.000 1.001 5 A HN 0.785 nan 8.150 nan 0.000 0.498 6 G N 0.260 108.994 108.800 -0.111 0.000 3.257 6 G HA2 0.552 4.511 3.960 -0.000 0.000 0.205 6 G HA3 0.552 4.511 3.960 -0.000 0.000 0.205 6 G C -0.126 174.778 174.900 0.007 0.000 1.234 6 G CA 0.239 45.311 45.100 -0.047 0.000 0.918 6 G HN 1.421 nan 8.290 nan 0.000 0.602 7 S N -0.208 115.505 115.700 0.021 0.000 2.448 7 S HA 0.505 4.975 4.470 -0.000 0.000 0.279 7 S C 1.137 175.775 174.600 0.064 0.000 1.195 7 S CA 0.306 58.525 58.200 0.032 0.000 1.051 7 S CB 1.463 64.675 63.200 0.019 0.000 0.948 7 S HN 1.219 nan 8.310 nan 0.000 0.493 8 A N 3.876 126.743 122.820 0.079 0.000 2.015 8 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 8 A C 2.081 179.717 177.584 0.087 0.000 1.163 8 A CA 0.951 53.071 52.037 0.138 0.000 0.646 8 A CB -0.439 18.649 19.000 0.147 0.000 0.806 8 A HN 0.865 nan 8.150 nan 0.000 0.448 9 K N -0.176 120.245 120.400 0.036 0.000 2.025 9 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 9 K C 2.143 178.720 176.600 -0.038 0.000 1.049 9 K CA 1.572 57.853 56.287 -0.009 0.000 0.933 9 K CB -0.143 32.358 32.500 0.000 0.000 0.714 9 K HN 0.457 nan 8.250 nan 0.000 0.438 10 K N 0.649 121.044 120.400 -0.008 0.000 2.148 10 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 10 K C 2.099 178.694 176.600 -0.009 0.000 1.050 10 K CA 1.239 57.523 56.287 -0.006 0.000 0.942 10 K CB -0.092 32.417 32.500 0.014 0.000 0.724 10 K HN 0.236 nan 8.250 nan 0.000 0.446 11 G N 0.291 109.098 108.800 0.011 0.000 2.422 11 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 11 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 11 G C 1.514 176.312 174.900 -0.168 0.000 1.140 11 G CA 0.696 45.825 45.100 0.050 0.000 0.775 11 G HN 0.388 nan 8.290 nan 0.000 0.545 12 A N 0.955 123.483 122.820 -0.488 0.000 1.930 12 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 12 A C 2.642 180.032 177.584 -0.324 0.000 1.175 12 A CA 2.584 54.072 52.037 -0.915 0.000 0.627 12 A CB -0.965 17.593 19.000 -0.736 0.000 0.815 12 A HN 0.507 nan 8.150 nan 0.000 0.443 13 T N -1.743 112.716 114.554 -0.159 0.000 2.857 13 T HA -0.004 4.346 4.350 -0.000 0.000 0.266 13 T C 1.826 176.516 174.700 -0.017 0.000 1.048 13 T CA 1.273 63.335 62.100 -0.063 0.000 1.139 13 T CB -0.514 68.332 68.868 -0.037 0.000 0.874 13 T HN 0.285 nan 8.240 nan 0.000 0.455 14 L N -0.739 120.487 121.223 0.006 0.000 2.093 14 L HA 0.128 4.468 4.340 -0.000 0.000 0.208 14 L C 2.467 179.379 176.870 0.070 0.000 1.085 14 L CA 1.378 56.251 54.840 0.056 0.000 0.755 14 L CB -0.584 41.529 42.059 0.091 0.000 0.904 14 L HN 0.211 nan 8.230 nan 0.000 0.435 15 F N 0.916 120.834 119.950 -0.054 0.000 2.206 15 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 15 F C 2.644 178.436 175.800 -0.012 0.000 1.090 15 F CA 1.533 59.529 58.000 -0.008 0.000 1.323 15 F CB -0.050 38.992 39.000 0.070 0.000 1.028 15 F HN -0.104 nan 8.300 nan 0.000 0.492 16 K N -0.191 120.245 120.400 0.060 0.000 2.026 16 K HA -0.193 4.126 4.320 -0.000 0.000 0.208 16 K C 1.916 178.478 176.600 -0.064 0.000 1.048 16 K CA 2.106 58.396 56.287 0.005 0.000 0.929 16 K CB -0.536 31.975 32.500 0.019 0.000 0.713 16 K HN 0.424 nan 8.250 nan 0.000 0.439 17 T N -1.803 112.726 114.554 -0.042 0.000 3.054 17 T HA 0.135 4.485 4.350 -0.000 0.000 0.259 17 T C 1.643 176.330 174.700 -0.021 0.000 1.092 17 T CA -0.024 62.059 62.100 -0.027 0.000 1.121 17 T CB 0.194 69.061 68.868 -0.001 0.000 0.912 17 T HN 0.133 nan 8.240 nan 0.000 0.489 18 R N -0.323 120.152 120.500 -0.042 0.000 2.316 18 R HA 0.412 4.752 4.340 -0.000 0.000 0.201 18 R C 1.570 177.781 176.300 -0.148 0.000 0.888 18 R CA 0.430 56.550 56.100 0.033 0.000 1.041 18 R CB -0.401 30.014 30.300 0.191 0.000 1.115 18 R HN 0.489 nan 8.270 nan 0.000 0.559 19 C N -0.479 118.572 119.300 -0.414 0.000 3.276 19 C HA 0.244 4.703 4.460 -0.000 0.000 0.512 19 C C 2.127 176.715 174.990 -0.670 0.000 1.376 19 C CA -0.504 58.148 59.018 -0.610 0.000 2.319 19 C CB -0.638 26.571 27.740 -0.884 0.000 3.330 19 C HN 0.201 nan 8.230 nan 0.000 0.596 20 L N 2.474 123.235 121.223 -0.770 0.000 2.189 20 L HA -0.188 4.152 4.340 -0.000 0.000 0.214 20 L C 2.606 179.370 176.870 -0.177 0.000 1.097 20 L CA 2.126 56.737 54.840 -0.381 0.000 0.764 20 L CB -0.805 41.166 42.059 -0.147 0.000 0.900 20 L HN 0.428 nan 8.230 nan 0.000 0.436 21 Q N -1.127 118.566 119.800 -0.178 0.000 2.096 21 Q HA -0.174 4.165 4.340 -0.000 0.000 0.204 21 Q C 2.012 177.930 176.000 -0.137 0.000 0.982 21 Q CA 2.600 58.333 55.803 -0.116 0.000 0.850 21 Q CB -0.421 28.262 28.738 -0.092 0.000 0.901 21 Q HN 0.603 nan 8.270 nan 0.000 0.422 22 C N -0.301 118.860 119.300 -0.233 0.000 3.230 22 C HA 0.382 4.842 4.460 -0.000 0.000 0.300 22 C C 0.073 174.774 174.990 -0.481 0.000 1.292 22 C CA -0.625 58.184 59.018 -0.349 0.000 1.707 22 C CB -0.567 26.899 27.740 -0.456 0.000 2.181 22 C HN 0.425 nan 8.230 nan 0.000 0.655 23 H N 0.507 119.522 119.070 -0.092 0.000 2.797 23 H HA 0.535 5.091 4.556 -0.000 0.000 0.372 23 H C -0.286 175.121 175.328 0.132 0.000 1.168 23 H CA 0.236 56.284 56.048 0.001 0.000 1.163 23 H CB 1.881 31.667 29.762 0.040 0.000 1.778 23 H HN 0.223 nan 8.280 nan 0.000 0.551 24 T N -1.763 112.966 114.554 0.291 0.000 2.907 24 T HA 0.437 4.786 4.350 -0.000 0.000 0.292 24 T C 0.898 175.692 174.700 0.156 0.000 1.043 24 T CA -0.580 61.650 62.100 0.217 0.000 1.003 24 T CB 1.391 70.304 68.868 0.076 0.000 1.084 24 T HN 0.352 nan 8.240 nan 0.000 0.483 25 V N -2.029 117.927 119.914 0.070 0.000 3.572 25 V HA 0.287 4.407 4.120 -0.000 0.000 0.260 25 V C 0.886 176.976 176.094 -0.006 0.000 1.324 25 V CA -0.079 62.193 62.300 -0.048 0.000 1.068 25 V CB -0.504 31.154 31.823 -0.276 0.000 0.837 25 V HN 0.994 nan 8.190 nan 0.000 0.450 26 E N 2.115 122.295 120.200 -0.033 0.000 2.418 26 E HA 0.037 4.387 4.350 -0.000 0.000 0.261 26 E C -0.105 176.348 176.600 -0.245 0.000 1.070 26 E CA -0.461 55.878 56.400 -0.103 0.000 0.931 26 E CB 0.790 30.443 29.700 -0.078 0.000 0.954 26 E HN 0.321 nan 8.360 nan 0.000 0.439 27 K N 1.141 121.224 120.400 -0.529 0.000 2.436 27 K HA 0.071 4.391 4.320 -0.000 0.000 0.282 27 K C 0.681 177.105 176.600 -0.293 0.000 1.044 27 K CA 1.094 56.948 56.287 -0.723 0.000 1.028 27 K CB -0.177 31.849 32.500 -0.791 0.000 0.919 27 K HN 0.847 nan 8.250 nan 0.000 0.474 28 G N 2.884 111.567 108.800 -0.194 0.000 2.143 28 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.249 28 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.249 28 G C 0.467 175.305 174.900 -0.104 0.000 0.981 28 G CA 0.099 45.133 45.100 -0.111 0.000 0.665 28 G HN 0.900 nan 8.290 nan 0.000 0.528 29 G N 0.646 109.372 108.800 -0.125 0.000 2.483 29 G HA2 0.575 4.535 3.960 -0.000 0.000 0.248 29 G HA3 0.575 4.535 3.960 -0.000 0.000 0.248 29 G C -1.213 173.593 174.900 -0.157 0.000 1.248 29 G CA -0.197 44.840 45.100 -0.106 0.000 0.838 29 G HN 0.328 nan 8.290 nan 0.000 0.566 30 P HA 0.103 nan 4.420 nan 0.000 0.272 30 P C -0.443 176.780 177.300 -0.129 0.000 1.223 30 P CA -0.156 62.888 63.100 -0.095 0.000 0.784 30 P CB 0.875 32.570 31.700 -0.008 0.000 0.923 31 H N 1.533 120.632 119.070 0.048 0.000 2.551 31 H HA 0.273 4.829 4.556 -0.000 0.000 0.358 31 H C 0.829 176.187 175.328 0.049 0.000 1.151 31 H CA 0.127 56.205 56.048 0.049 0.000 1.374 31 H CB 1.481 31.319 29.762 0.128 0.000 1.473 31 H HN 0.428 nan 8.280 nan 0.000 0.574 32 K N 0.814 121.299 120.400 0.143 0.000 3.224 32 K HA 0.188 4.508 4.320 -0.000 0.000 0.302 32 K C 1.561 178.210 176.600 0.082 0.000 0.977 32 K CA -0.475 55.855 56.287 0.073 0.000 1.343 32 K CB -0.018 32.484 32.500 0.002 0.000 3.431 32 K HN 0.093 nan 8.250 nan 0.000 1.096 33 V N 1.423 121.331 119.914 -0.009 0.000 2.548 33 V HA -0.026 4.094 4.120 -0.000 0.000 0.249 33 V C 1.123 177.232 176.094 0.025 0.000 1.055 33 V CA 1.565 63.868 62.300 0.004 0.000 1.065 33 V CB -0.190 31.595 31.823 -0.063 0.000 0.681 33 V HN 0.638 nan 8.190 nan 0.000 0.462 34 G N 0.068 108.752 108.800 -0.192 0.000 2.568 34 G HA2 0.613 4.573 3.960 -0.000 0.000 0.313 34 G HA3 0.613 4.573 3.960 -0.000 0.000 0.313 34 G C -3.011 171.669 174.900 -0.367 0.000 1.227 34 G CA -1.411 43.499 45.100 -0.317 0.000 0.979 34 G HN 0.077 nan 8.290 nan 0.000 0.486 35 P HA 0.070 nan 4.420 nan 0.000 0.277 35 P C -0.284 177.046 177.300 0.050 0.000 1.240 35 P CA -0.622 62.256 63.100 -0.371 0.000 0.798 35 P CB 1.156 32.427 31.700 -0.715 0.000 0.979 36 N N 2.199 120.888 118.700 -0.018 0.000 2.412 36 N HA -0.030 4.710 4.740 -0.000 0.000 0.254 36 N C 0.575 176.056 175.510 -0.048 0.000 1.232 36 N CA 0.088 53.082 53.050 -0.093 0.000 0.880 36 N CB 0.326 38.647 38.487 -0.276 0.000 1.076 36 N HN 0.361 nan 8.380 nan 0.000 0.458 37 L N 2.093 123.272 121.223 -0.074 0.000 2.607 37 L HA 0.078 4.418 4.340 -0.000 0.000 0.228 37 L C 0.672 177.462 176.870 -0.133 0.000 1.123 37 L CA -0.308 54.430 54.840 -0.170 0.000 0.890 37 L CB -0.655 41.233 42.059 -0.285 0.000 1.103 37 L HN 0.610 nan 8.230 nan 0.000 0.468 38 H N 0.706 119.699 119.070 -0.129 0.000 2.886 38 H HA 0.277 4.833 4.556 -0.000 0.000 0.329 38 H C 1.203 176.490 175.328 -0.069 0.000 1.044 38 H CA 0.851 56.837 56.048 -0.103 0.000 1.456 38 H CB 0.683 30.395 29.762 -0.083 0.000 1.464 38 H HN 0.257 nan 8.280 nan 0.000 0.573 39 G N 4.298 112.825 108.800 -0.455 0.000 2.147 39 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.244 39 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.244 39 G C 1.005 175.832 174.900 -0.121 0.000 1.005 39 G CA 0.511 45.475 45.100 -0.226 0.000 0.713 39 G HN 0.660 nan 8.290 nan 0.000 0.515 40 I N -0.243 120.202 120.570 -0.208 0.000 2.252 40 I HA 0.287 4.457 4.170 -0.000 0.000 0.245 40 I C 1.309 177.280 176.117 -0.244 0.000 1.102 40 I CA 0.323 61.449 61.300 -0.290 0.000 1.385 40 I CB -0.157 37.487 38.000 -0.593 0.000 1.064 40 I HN 0.204 nan 8.210 nan 0.000 0.414 41 F N 1.101 120.989 119.950 -0.103 0.000 2.484 41 F HA 0.406 4.933 4.527 -0.000 0.000 0.360 41 F C 1.638 177.410 175.800 -0.047 0.000 1.101 41 F CA 0.655 58.622 58.000 -0.055 0.000 1.251 41 F CB 0.473 39.401 39.000 -0.119 0.000 1.132 41 F HN 0.212 nan 8.300 nan 0.000 0.570 42 G N 2.055 110.942 108.800 0.146 0.000 2.179 42 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.260 42 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.260 42 G C 0.160 175.043 174.900 -0.028 0.000 0.977 42 G CA 0.070 45.188 45.100 0.032 0.000 0.641 42 G HN 0.698 nan 8.290 nan 0.000 0.533 43 R N -0.222 120.271 120.500 -0.010 0.000 2.778 43 R HA 0.633 4.973 4.340 -0.000 0.000 0.277 43 R C -0.253 176.002 176.300 -0.076 0.000 0.977 43 R CA -0.783 55.315 56.100 -0.003 0.000 0.950 43 R CB 0.823 31.158 30.300 0.058 0.000 1.165 43 R HN 0.346 nan 8.270 nan 0.000 0.474 44 H N -0.010 119.044 119.070 -0.026 0.000 2.551 44 H HA 0.127 4.683 4.556 -0.000 0.000 0.358 44 H C 0.060 175.332 175.328 -0.092 0.000 1.151 44 H CA 0.338 56.308 56.048 -0.130 0.000 1.374 44 H CB 1.253 30.935 29.762 -0.134 0.000 1.473 44 H HN 0.644 nan 8.280 nan 0.000 0.574 45 S N 1.319 116.955 115.700 -0.106 0.000 2.568 45 S HA 0.229 4.699 4.470 -0.000 0.000 0.282 45 S C 1.176 175.668 174.600 -0.180 0.000 1.338 45 S CA -0.209 58.008 58.200 0.030 0.000 1.045 45 S CB 0.317 63.479 63.200 -0.063 0.000 0.873 45 S HN 1.202 nan 8.310 nan 0.000 0.516 46 G N 2.089 110.590 108.800 -0.498 0.000 2.314 46 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.292 46 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.292 46 G C 0.175 174.632 174.900 -0.738 0.000 1.059 46 G CA 0.512 44.794 45.100 -1.363 0.000 0.982 46 G HN 0.817 nan 8.290 nan 0.000 0.505 47 Q N -1.184 118.417 119.800 -0.331 0.000 2.157 47 Q HA 0.452 4.792 4.340 -0.000 0.000 0.235 47 Q C 1.319 177.406 176.000 0.145 0.000 0.803 47 Q CA 0.275 56.058 55.803 -0.033 0.000 0.967 47 Q CB 1.056 29.800 28.738 0.010 0.000 1.150 47 Q HN 0.920 nan 8.270 nan 0.000 0.482 48 A N 3.003 126.005 122.820 0.303 0.000 2.484 48 A HA 0.071 4.390 4.320 -0.000 0.000 0.268 48 A C 0.272 178.067 177.584 0.352 0.000 1.114 48 A CA -0.157 52.096 52.037 0.359 0.000 0.780 48 A CB -0.210 19.064 19.000 0.457 0.000 1.061 48 A HN 0.271 nan 8.150 nan 0.000 0.505 49 E N 2.413 122.761 120.200 0.246 0.000 2.376 49 E HA 0.407 4.757 4.350 -0.000 0.000 0.266 49 E C 0.835 177.538 176.600 0.173 0.000 1.009 49 E CA 0.039 56.550 56.400 0.184 0.000 0.902 49 E CB 0.393 30.174 29.700 0.135 0.000 0.972 49 E HN 1.387 nan 8.360 nan 0.000 0.439 50 G N 2.371 111.215 108.800 0.074 0.000 2.218 50 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.216 50 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.216 50 G C -0.528 174.250 174.900 -0.203 0.000 0.994 50 G CA 0.082 45.176 45.100 -0.009 0.000 0.637 50 G HN 0.625 nan 8.290 nan 0.000 0.505 51 Y N 2.086 122.137 120.300 -0.415 0.000 2.409 51 Y HA 0.660 5.210 4.550 -0.000 0.000 0.339 51 Y C 0.043 175.777 175.900 -0.277 0.000 1.033 51 Y CA -0.619 57.161 58.100 -0.532 0.000 1.094 51 Y CB 2.066 40.026 38.460 -0.834 0.000 1.210 51 Y HN 0.058 nan 8.280 nan 0.000 0.456 52 S N 6.180 121.305 115.700 -0.958 0.000 2.415 52 S HA 0.311 4.781 4.470 -0.000 0.000 0.313 52 S C -1.041 173.197 174.600 -0.602 0.000 1.067 52 S CA -0.405 57.465 58.200 -0.549 0.000 1.099 52 S CB -0.537 62.425 63.200 -0.396 0.000 0.991 52 S HN 0.544 nan 8.310 nan 0.000 0.491 53 Y N 1.563 121.790 120.300 -0.123 0.000 2.334 53 Y HA 0.361 4.911 4.550 -0.000 0.000 0.325 53 Y C 1.694 177.612 175.900 0.030 0.000 1.308 53 Y CA -0.708 57.443 58.100 0.084 0.000 1.389 53 Y CB 0.483 39.057 38.460 0.190 0.000 1.328 53 Y HN 0.466 nan 8.280 nan 0.000 0.532 54 T N -2.852 111.861 114.554 0.265 0.000 2.899 54 T HA 0.139 4.489 4.350 -0.000 0.000 0.284 54 T C 0.305 175.082 174.700 0.129 0.000 1.004 54 T CA -0.756 61.433 62.100 0.148 0.000 1.043 54 T CB 0.959 69.909 68.868 0.138 0.000 1.013 54 T HN 0.505 nan 8.240 nan 0.000 0.518 55 D N 1.047 121.492 120.400 0.075 0.000 2.218 55 D HA 0.003 4.643 4.640 -0.000 0.000 0.204 55 D C 2.253 178.575 176.300 0.038 0.000 0.976 55 D CA 1.465 55.492 54.000 0.045 0.000 0.853 55 D CB -0.608 40.208 40.800 0.026 0.000 0.939 55 D HN 0.747 nan 8.370 nan 0.000 0.481 56 A N 0.823 123.676 122.820 0.055 0.000 1.933 56 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 56 A C 2.043 179.656 177.584 0.048 0.000 1.175 56 A CA 1.497 53.562 52.037 0.047 0.000 0.628 56 A CB -0.554 18.487 19.000 0.068 0.000 0.814 56 A HN 0.229 nan 8.150 nan 0.000 0.444 57 N N 0.217 118.975 118.700 0.097 0.000 2.135 57 N HA -0.084 4.656 4.740 -0.000 0.000 0.186 57 N C 1.764 177.271 175.510 -0.004 0.000 1.027 57 N CA 1.556 54.668 53.050 0.103 0.000 0.849 57 N CB -0.194 38.440 38.487 0.244 0.000 1.002 57 N HN 0.516 nan 8.380 nan 0.000 0.425 58 I N 1.202 121.761 120.570 -0.017 0.000 2.202 58 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 58 I C 2.194 178.264 176.117 -0.078 0.000 1.091 58 I CA 1.036 62.288 61.300 -0.081 0.000 1.368 58 I CB -0.165 37.804 38.000 -0.052 0.000 1.058 58 I HN 0.077 nan 8.210 nan 0.000 0.410 59 K N 0.522 120.891 120.400 -0.052 0.000 2.280 59 K HA -0.204 4.116 4.320 -0.000 0.000 0.202 59 K C 2.039 178.586 176.600 -0.087 0.000 1.047 59 K CA 0.851 57.101 56.287 -0.061 0.000 0.942 59 K CB -0.054 32.421 32.500 -0.041 0.000 0.739 59 K HN 0.007 nan 8.250 nan 0.000 0.457 60 K N 1.486 121.825 120.400 -0.102 0.000 2.057 60 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 60 K C 0.432 176.923 176.600 -0.181 0.000 1.049 60 K CA 0.896 57.088 56.287 -0.158 0.000 0.931 60 K CB -0.302 32.091 32.500 -0.179 0.000 0.714 60 K HN 0.174 nan 8.250 nan 0.000 0.440 61 N N 0.022 118.625 118.700 -0.163 0.000 2.714 61 N HA -0.179 4.561 4.740 -0.000 0.000 0.252 61 N C -1.370 174.053 175.510 -0.146 0.000 1.014 61 N CA 0.238 53.212 53.050 -0.128 0.000 0.735 61 N CB -0.701 37.721 38.487 -0.108 0.000 0.924 61 N HN -0.048 nan 8.380 nan 0.000 0.540 62 V N 2.258 121.941 119.914 -0.385 0.000 2.488 62 V HA 0.118 4.238 4.120 -0.000 0.000 0.277 62 V C 0.762 176.404 176.094 -0.754 0.000 1.046 62 V CA -0.433 61.502 62.300 -0.609 0.000 0.986 62 V CB 1.320 32.546 31.823 -0.995 0.000 0.989 62 V HN 0.260 nan 8.190 nan 0.000 0.475 63 L N 7.393 128.295 121.223 -0.535 0.000 2.363 63 L HA 0.346 4.686 4.340 -0.000 0.000 0.286 63 L C -0.366 176.279 176.870 -0.375 0.000 1.106 63 L CA -0.180 54.300 54.840 -0.600 0.000 0.859 63 L CB -0.175 41.589 42.059 -0.491 0.000 1.223 63 L HN 0.615 nan 8.230 nan 0.000 0.446 64 W N 5.502 126.682 121.300 -0.200 0.000 2.397 64 W HA 0.245 4.905 4.660 -0.000 0.000 0.327 64 W C 0.294 176.813 176.519 0.001 0.000 1.421 64 W CA -0.449 56.801 57.345 -0.158 0.000 1.288 64 W CB 0.234 29.498 29.460 -0.328 0.000 1.312 64 W HN 0.673 nan 8.180 nan 0.000 0.559 65 D N 0.049 120.655 120.400 0.344 0.000 2.566 65 D HA 0.260 4.900 4.640 -0.000 0.000 0.254 65 D C 0.387 176.859 176.300 0.287 0.000 1.090 65 D CA -0.736 53.440 54.000 0.293 0.000 1.034 65 D CB 0.845 41.706 40.800 0.103 0.000 1.434 65 D HN 0.258 nan 8.370 nan 0.000 0.509 66 E N -0.209 119.992 120.200 0.002 0.000 2.085 66 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 66 E C 1.157 177.704 176.600 -0.088 0.000 0.994 66 E CA 1.657 57.893 56.400 -0.274 0.000 0.801 66 E CB -0.336 28.851 29.700 -0.855 0.000 0.743 66 E HN 0.470 nan 8.360 nan 0.000 0.453 67 N N 0.350 119.065 118.700 0.026 0.000 2.135 67 N HA -0.106 4.633 4.740 -0.000 0.000 0.186 67 N C 1.317 176.872 175.510 0.076 0.000 1.027 67 N CA 1.389 54.489 53.050 0.083 0.000 0.849 67 N CB -0.199 38.342 38.487 0.090 0.000 1.002 67 N HN 0.350 nan 8.380 nan 0.000 0.425 68 N N 0.063 118.815 118.700 0.086 0.000 2.396 68 N HA -0.131 4.608 4.740 -0.000 0.000 0.180 68 N C 1.586 177.143 175.510 0.079 0.000 1.028 68 N CA 0.578 53.647 53.050 0.032 0.000 0.893 68 N CB -0.102 38.422 38.487 0.062 0.000 0.967 68 N HN 0.164 nan 8.380 nan 0.000 0.440 69 M N 1.503 121.232 119.600 0.215 0.000 2.200 69 M HA -0.006 4.474 4.480 -0.000 0.000 0.265 69 M C 2.289 178.663 176.300 0.123 0.000 1.066 69 M CA 1.113 56.529 55.300 0.194 0.000 1.127 69 M CB -0.470 32.212 32.600 0.136 0.000 1.379 69 M HN 0.129 nan 8.290 nan 0.000 0.420 70 S N -0.351 115.406 115.700 0.094 0.000 2.368 70 S HA -0.193 4.276 4.470 -0.000 0.000 0.224 70 S C 1.993 176.629 174.600 0.061 0.000 1.029 70 S CA 1.782 60.042 58.200 0.099 0.000 0.988 70 S CB -0.405 62.876 63.200 0.135 0.000 0.838 70 S HN 0.705 nan 8.310 nan 0.000 0.462 71 E N -1.080 119.121 120.200 0.001 0.000 2.152 71 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 71 E C 1.812 178.360 176.600 -0.088 0.000 0.983 71 E CA 0.953 57.321 56.400 -0.054 0.000 0.818 71 E CB -0.308 29.326 29.700 -0.111 0.000 0.758 71 E HN 0.802 nan 8.360 nan 0.000 0.467 72 Y N 0.848 120.962 120.300 -0.310 0.000 2.163 72 Y HA -0.149 4.401 4.550 -0.000 0.000 0.288 72 Y C 1.875 177.804 175.900 0.048 0.000 1.136 72 Y CA 1.427 59.433 58.100 -0.156 0.000 1.147 72 Y CB -0.001 38.454 38.460 -0.008 0.000 0.987 72 Y HN -0.001 nan 8.280 nan 0.000 0.509 73 L N -0.272 120.927 121.223 -0.039 0.000 2.353 73 L HA -0.188 4.152 4.340 -0.000 0.000 0.220 73 L C 2.138 179.059 176.870 0.084 0.000 1.133 73 L CA 1.323 56.141 54.840 -0.037 0.000 0.798 73 L CB -0.755 41.325 42.059 0.036 0.000 0.922 73 L HN 0.306 nan 8.230 nan 0.000 0.445 74 T N -1.061 113.524 114.554 0.051 0.000 2.777 74 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 74 T C 0.906 175.624 174.700 0.030 0.000 1.040 74 T CA 1.150 63.282 62.100 0.054 0.000 1.141 74 T CB -0.170 68.729 68.868 0.052 0.000 0.868 74 T HN 0.360 nan 8.240 nan 0.000 0.444 75 N N 0.911 119.628 118.700 0.028 0.000 2.932 75 N HA 0.215 4.955 4.740 -0.000 0.000 0.242 75 N C -3.189 172.350 175.510 0.048 0.000 1.351 75 N CA -1.131 51.936 53.050 0.029 0.000 0.785 75 N CB 1.533 40.052 38.487 0.053 0.000 1.501 75 N HN -0.055 nan 8.380 nan 0.000 0.584 79 Y N 1.778 122.182 120.300 0.173 0.000 2.206 79 Y HA 0.296 4.846 4.550 -0.000 0.000 0.292 79 Y C 0.732 176.747 175.900 0.193 0.000 1.123 79 Y CA 1.294 59.521 58.100 0.211 0.000 1.142 79 Y CB 0.521 39.196 38.460 0.359 0.000 1.006 79 Y HN 0.002 nan 8.280 nan 0.000 0.518 80 I N 3.714 124.460 120.570 0.294 0.000 2.697 80 I HA 0.238 4.408 4.170 -0.000 0.000 0.279 80 I C -2.486 173.729 176.117 0.163 0.000 1.171 80 I CA -2.005 59.390 61.300 0.159 0.000 1.135 80 I CB 0.777 38.945 38.000 0.279 0.000 1.445 80 I HN -0.020 nan 8.210 nan 0.000 0.541 81 P HA 0.066 nan 4.420 nan 0.000 0.264 81 P C 0.841 178.190 177.300 0.081 0.000 1.193 81 P CA 0.818 63.971 63.100 0.088 0.000 0.763 81 P CB 1.052 32.785 31.700 0.055 0.000 0.810 82 G N 1.123 109.978 108.800 0.091 0.000 2.148 82 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.203 82 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.203 82 G C 0.256 175.223 174.900 0.112 0.000 0.993 82 G CA 0.105 45.255 45.100 0.083 0.000 0.661 82 G HN 0.830 nan 8.290 nan 0.000 0.518 83 T N -0.282 114.362 114.554 0.151 0.000 2.909 83 T HA 0.505 4.855 4.350 -0.000 0.000 0.289 83 T C 1.647 176.451 174.700 0.173 0.000 1.005 83 T CA 0.274 62.492 62.100 0.196 0.000 1.084 83 T CB 0.813 69.852 68.868 0.286 0.000 0.975 83 T HN 0.194 nan 8.240 nan 0.000 0.509 84 K N 2.588 123.096 120.400 0.180 0.000 2.288 84 K HA 0.070 4.389 4.320 -0.000 0.000 0.201 84 K C 1.075 177.764 176.600 0.147 0.000 1.048 84 K CA 0.295 56.669 56.287 0.144 0.000 0.956 84 K CB -0.087 32.497 32.500 0.140 0.000 0.746 84 K HN 0.604 nan 8.250 nan 0.000 0.461 85 M N 1.571 121.289 119.600 0.196 0.000 2.390 85 M HA -0.039 4.441 4.480 -0.000 0.000 0.353 85 M C -0.616 175.774 176.300 0.149 0.000 1.623 85 M CA 0.215 55.626 55.300 0.184 0.000 1.065 85 M CB 0.458 33.216 32.600 0.263 0.000 2.025 85 M HN -0.014 nan 8.290 nan 0.000 0.461 86 A N 7.413 130.305 122.820 0.121 0.000 2.582 86 A HA 0.521 4.841 4.320 -0.000 0.000 0.336 86 A C -1.235 176.452 177.584 0.170 0.000 1.445 86 A CA -0.493 51.608 52.037 0.107 0.000 0.997 86 A CB -0.184 18.855 19.000 0.065 0.000 1.148 86 A HN 0.887 nan 8.150 nan 0.000 0.514 87 F N 1.249 121.182 119.950 -0.028 0.000 2.576 87 F HA 0.567 5.094 4.527 -0.000 0.000 0.313 87 F C 1.098 176.870 175.800 -0.047 0.000 1.078 87 F CA -0.333 57.638 58.000 -0.049 0.000 0.921 87 F CB 1.998 40.952 39.000 -0.078 0.000 1.232 87 F HN 0.453 nan 8.300 nan 0.000 0.459 88 G N 1.962 110.171 108.800 -0.985 0.000 2.464 88 G HA2 0.352 4.312 3.960 -0.000 0.000 0.217 88 G HA3 0.352 4.312 3.960 -0.000 0.000 0.217 88 G C 0.533 175.016 174.900 -0.695 0.000 1.138 88 G CA 0.428 45.101 45.100 -0.711 0.000 0.793 88 G HN 1.530 nan 8.290 nan 0.000 0.539 89 G N -0.956 107.142 108.800 -1.169 0.000 2.907 89 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.686 89 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.686 89 G C -0.553 174.239 174.900 -0.182 0.000 1.115 89 G CA -0.642 44.235 45.100 -0.372 0.000 0.760 89 G HN 0.568 nan 8.290 nan 0.000 0.620 90 L N 3.040 124.308 121.223 0.076 0.000 2.272 90 L HA 0.314 4.654 4.340 -0.000 0.000 0.284 90 L C 1.505 178.406 176.870 0.051 0.000 1.045 90 L CA -1.140 53.752 54.840 0.087 0.000 0.842 90 L CB 1.092 43.256 42.059 0.174 0.000 1.224 90 L HN 0.532 nan 8.230 nan 0.000 0.430 91 K N 1.578 121.987 120.400 0.015 0.000 2.155 91 K HA -0.001 4.319 4.320 -0.000 0.000 0.203 91 K C 0.403 177.020 176.600 0.028 0.000 1.052 91 K CA 0.881 57.177 56.287 0.015 0.000 0.948 91 K CB -0.075 32.424 32.500 -0.002 0.000 0.728 91 K HN 0.418 nan 8.250 nan 0.000 0.448 92 K N 1.695 122.114 120.400 0.032 0.000 2.339 92 K HA 0.037 4.357 4.320 -0.000 0.000 0.286 92 K C 1.014 177.643 176.600 0.049 0.000 1.050 92 K CA -0.026 56.282 56.287 0.034 0.000 0.956 92 K CB 1.081 33.598 32.500 0.029 0.000 0.990 92 K HN 0.081 nan 8.250 nan 0.000 0.475 93 E N 3.559 123.785 120.200 0.044 0.000 2.204 93 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 93 E C 1.320 177.952 176.600 0.054 0.000 0.989 93 E CA 1.320 57.753 56.400 0.054 0.000 0.824 93 E CB 0.273 29.998 29.700 0.042 0.000 0.756 93 E HN 0.530 nan 8.360 nan 0.000 0.477 94 K N 0.140 120.562 120.400 0.037 0.000 2.057 94 K HA -0.163 4.156 4.320 -0.000 0.000 0.207 94 K C 1.395 178.027 176.600 0.054 0.000 1.049 94 K CA 1.685 57.990 56.287 0.030 0.000 0.931 94 K CB -0.099 32.412 32.500 0.018 0.000 0.714 94 K HN -0.038 nan 8.250 nan 0.000 0.440 95 D N 1.043 121.482 120.400 0.065 0.000 2.097 95 D HA -0.082 4.558 4.640 -0.000 0.000 0.195 95 D C 2.110 178.482 176.300 0.120 0.000 0.989 95 D CA 1.188 55.239 54.000 0.086 0.000 0.827 95 D CB -0.078 40.773 40.800 0.085 0.000 0.966 95 D HN 0.235 nan 8.370 nan 0.000 0.456 96 R N 0.246 120.823 120.500 0.128 0.000 2.080 96 R HA -0.085 4.255 4.340 -0.000 0.000 0.236 96 R C 1.944 178.381 176.300 0.227 0.000 1.137 96 R CA 1.203 57.401 56.100 0.164 0.000 0.943 96 R CB -0.239 30.153 30.300 0.153 0.000 0.846 96 R HN 0.155 nan 8.270 nan 0.000 0.431 97 N N 0.704 119.528 118.700 0.207 0.000 2.104 97 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 97 N C 1.177 176.830 175.510 0.237 0.000 1.024 97 N CA 1.442 54.628 53.050 0.227 0.000 0.853 97 N CB -0.354 38.120 38.487 -0.021 0.000 1.008 97 N HN 0.236 nan 8.380 nan 0.000 0.424 98 D N 0.439 120.931 120.400 0.153 0.000 2.123 98 D HA -0.074 4.566 4.640 -0.000 0.000 0.200 98 D C 2.020 178.439 176.300 0.198 0.000 0.976 98 D CA 0.169 54.254 54.000 0.142 0.000 0.831 98 D CB -0.241 40.613 40.800 0.091 0.000 0.974 98 D HN 0.111 nan 8.370 nan 0.000 0.469 99 L N 1.272 122.616 121.223 0.201 0.000 2.017 99 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 99 L C 2.225 179.243 176.870 0.245 0.000 1.073 99 L CA 1.315 56.294 54.840 0.231 0.000 0.745 99 L CB -0.660 41.514 42.059 0.192 0.000 0.894 99 L HN -0.010 nan 8.230 nan 0.000 0.432 100 I N -0.370 120.336 120.570 0.227 0.000 2.286 100 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 100 I C 2.348 178.526 176.117 0.101 0.000 1.115 100 I CA 1.434 62.817 61.300 0.138 0.000 1.392 100 I CB -0.570 37.431 38.000 0.002 0.000 1.065 100 I HN 0.251 nan 8.210 nan 0.000 0.418 101 T N 0.063 114.784 114.554 0.279 0.000 2.746 101 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 101 T C 1.784 176.554 174.700 0.116 0.000 1.039 101 T CA 1.583 63.825 62.100 0.236 0.000 1.142 101 T CB -0.428 68.577 68.868 0.229 0.000 0.866 101 T HN 0.396 nan 8.240 nan 0.000 0.444 102 Y N 1.453 121.778 120.300 0.041 0.000 2.242 102 Y HA 0.009 4.559 4.550 -0.000 0.000 0.291 102 Y C 1.855 177.720 175.900 -0.058 0.000 1.137 102 Y CA 0.667 58.761 58.100 -0.011 0.000 1.181 102 Y CB -0.537 37.922 38.460 -0.002 0.000 0.989 102 Y HN 0.020 nan 8.280 nan 0.000 0.527 103 L N 0.717 121.806 121.223 -0.224 0.000 2.083 103 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 103 L C 2.353 179.120 176.870 -0.172 0.000 1.083 103 L CA 1.589 56.274 54.840 -0.258 0.000 0.752 103 L CB -0.853 41.239 42.059 0.054 0.000 0.899 103 L HN 0.072 nan 8.230 nan 0.000 0.433 104 K N -0.233 120.035 120.400 -0.219 0.000 2.026 104 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 104 K C 2.154 178.608 176.600 -0.244 0.000 1.048 104 K CA 1.251 57.324 56.287 -0.357 0.000 0.929 104 K CB -0.281 31.972 32.500 -0.412 0.000 0.713 104 K HN 0.284 nan 8.250 nan 0.000 0.439 105 K N 0.585 120.853 120.400 -0.221 0.000 2.097 105 K HA -0.019 4.301 4.320 -0.000 0.000 0.205 105 K C 1.971 178.434 176.600 -0.227 0.000 1.050 105 K CA 0.980 57.159 56.287 -0.179 0.000 0.938 105 K CB -0.028 32.407 32.500 -0.109 0.000 0.718 105 K HN 0.079 nan 8.250 nan 0.000 0.442 106 A N 0.618 123.193 122.820 -0.409 0.000 2.019 106 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 106 A C 1.836 179.309 177.584 -0.185 0.000 1.164 106 A CA 1.412 53.205 52.037 -0.407 0.000 0.644 106 A CB -0.643 17.896 19.000 -0.767 0.000 0.805 106 A HN 0.632 nan 8.150 nan 0.000 0.449 107 C N -1.328 117.851 119.300 -0.202 0.000 2.660 107 C HA 0.587 5.047 4.460 -0.000 0.000 0.265 107 C C -0.039 174.825 174.990 -0.210 0.000 1.573 107 C CA -1.240 57.609 59.018 -0.281 0.000 1.751 107 C CB -0.991 26.452 27.740 -0.495 0.000 3.033 107 C HN 0.301 nan 8.230 nan 0.000 0.511 108 E N 0.000 120.143 120.200 -0.095 0.000 2.725 108 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 108 E CA 0.000 56.361 56.400 -0.065 0.000 0.976 108 E CB 0.000 29.659 29.700 -0.068 0.000 0.812 108 E HN 0.000 nan 8.360 nan 0.000 0.440