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 2r2z_1_A DATA FIRST_RESID 5 DATA SEQUENCE NLYTQVADNE YLVQGRXLID EFNEVFETDL HXSDVDTXAG YLITALGTIP DATA SEQUENCE DEGEKPSFEV GNIKLTAEEX EGTRLLVLRV HFYD 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 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.497 175.510 -0.022 0.000 1.280 5 N CA 0.000 53.004 53.050 -0.077 0.000 0.885 5 N CB 0.000 38.371 38.487 -0.194 0.000 1.341 6 L N -0.442 120.800 121.223 0.030 0.000 2.418 6 L HA 0.097 4.381 4.340 -0.094 0.000 0.218 6 L C -0.136 176.900 176.870 0.277 0.000 1.125 6 L CA 0.782 55.716 54.840 0.156 0.000 0.835 6 L CB -0.482 41.705 42.059 0.214 0.000 0.953 6 L HN 0.627 nan 8.230 nan 0.000 0.454 7 Y N -4.063 116.310 120.300 0.121 0.000 2.638 7 Y HA 0.663 5.156 4.550 -0.094 0.000 0.335 7 Y C -0.738 175.268 175.900 0.177 0.000 1.155 7 Y CA -1.305 56.911 58.100 0.193 0.000 1.046 7 Y CB 1.563 40.203 38.460 0.301 0.000 1.303 7 Y HN -0.313 nan 8.280 nan 0.000 0.460 8 T N 1.376 116.095 114.554 0.276 0.000 2.933 8 T HA 0.249 4.542 4.350 -0.094 0.000 0.305 8 T C -1.496 173.426 174.700 0.369 0.000 1.092 8 T CA -0.617 61.583 62.100 0.167 0.000 1.008 8 T CB 1.773 70.669 68.868 0.046 0.000 1.102 8 T HN 0.950 nan 8.240 nan 0.000 0.469 9 Q N 1.964 121.940 119.800 0.294 0.000 2.392 9 Q HA 0.394 4.678 4.340 -0.094 0.000 0.262 9 Q C 0.917 176.853 176.000 -0.107 0.000 1.003 9 Q CA 0.052 55.813 55.803 -0.070 0.000 0.888 9 Q CB 0.949 29.601 28.738 -0.143 0.000 1.260 9 Q HN 0.656 nan 8.270 nan 0.000 0.435 10 V N -0.849 118.933 119.914 -0.219 0.000 3.473 10 V HA 0.696 4.759 4.120 -0.094 0.000 0.253 10 V C 0.146 176.150 176.094 -0.150 0.000 1.340 10 V CA 0.523 62.742 62.300 -0.136 0.000 1.103 10 V CB 0.172 31.940 31.823 -0.092 0.000 0.881 10 V HN 0.706 nan 8.190 nan 0.000 0.451 11 A N -0.319 122.365 122.820 -0.226 0.000 2.511 11 A HA 0.623 4.887 4.320 -0.094 0.000 0.293 11 A C -1.819 175.649 177.584 -0.192 0.000 1.098 11 A CA -0.438 51.505 52.037 -0.158 0.000 0.643 11 A CB 0.346 19.283 19.000 -0.104 0.000 1.302 11 A HN 0.141 nan 8.150 nan 0.000 0.446 12 D N 1.167 121.506 120.400 -0.103 0.000 2.531 12 D HA 0.264 4.848 4.640 -0.094 0.000 0.239 12 D C 0.455 176.720 176.300 -0.058 0.000 1.144 12 D CA 1.827 55.787 54.000 -0.066 0.000 0.869 12 D CB -0.285 40.504 40.800 -0.019 0.000 1.160 12 D HN 0.621 nan 8.370 nan 0.000 0.484 13 N N 0.524 119.225 118.700 0.001 0.000 2.753 13 N HA -0.264 4.420 4.740 -0.094 0.000 0.251 13 N C -0.400 175.193 175.510 0.138 0.000 1.097 13 N CA 0.838 53.980 53.050 0.154 0.000 0.786 13 N CB -0.606 37.931 38.487 0.084 0.000 1.137 13 N HN 0.569 nan 8.380 nan 0.000 0.566 14 E N -0.286 119.818 120.200 -0.161 0.000 2.290 14 E HA 0.507 4.801 4.350 -0.094 0.000 0.274 14 E C -1.549 174.785 176.600 -0.443 0.000 0.889 14 E CA -0.650 55.606 56.400 -0.239 0.000 0.760 14 E CB 1.238 30.742 29.700 -0.328 0.000 1.206 14 E HN 0.171 nan 8.360 nan 0.000 0.419 15 Y N 1.900 122.174 120.300 -0.043 0.000 2.588 15 Y HA 0.464 4.955 4.550 -0.098 0.000 0.343 15 Y C -0.590 175.335 175.900 0.042 0.000 1.065 15 Y CA -1.027 57.120 58.100 0.078 0.000 1.038 15 Y CB 1.671 40.246 38.460 0.192 0.000 1.297 15 Y HN 0.327 nan 8.280 nan 0.000 0.467 16 L N 2.792 124.169 121.223 0.257 0.000 2.307 16 L HA 0.734 5.018 4.340 -0.094 0.000 0.284 16 L C -1.071 175.968 176.870 0.283 0.000 1.023 16 L CA -1.023 53.932 54.840 0.191 0.000 0.810 16 L CB 1.504 43.635 42.059 0.120 0.000 1.231 16 L HN 0.318 nan 8.230 nan 0.000 0.423 17 V N 2.875 122.932 119.914 0.238 0.000 2.487 17 V HA 0.261 4.324 4.120 -0.094 0.000 0.298 17 V C -0.103 176.106 176.094 0.190 0.000 1.028 17 V CA -0.740 61.733 62.300 0.288 0.000 0.860 17 V CB 1.881 33.895 31.823 0.317 0.000 0.991 17 V HN 0.730 nan 8.190 nan 0.000 0.427 18 Q N 2.207 122.119 119.800 0.187 0.000 2.337 18 Q HA 0.143 4.427 4.340 -0.094 0.000 0.270 18 Q C 1.473 177.538 176.000 0.108 0.000 1.002 18 Q CA 0.559 56.437 55.803 0.125 0.000 0.888 18 Q CB 1.093 29.899 28.738 0.113 0.000 1.222 18 Q HN 0.993 nan 8.270 nan 0.000 0.400 19 G N 3.545 112.390 108.800 0.075 0.000 2.475 19 G HA2 -0.271 3.633 3.960 -0.094 0.000 0.220 19 G HA3 -0.271 3.633 3.960 -0.094 0.000 0.220 19 G C 0.680 175.614 174.900 0.057 0.000 1.125 19 G CA 0.681 45.815 45.100 0.056 0.000 0.755 19 G HN 0.668 nan 8.290 nan 0.000 0.565 23 I N 0.645 121.241 120.570 0.042 0.000 2.151 23 I HA -0.265 3.848 4.170 -0.094 0.000 0.243 23 I C 1.578 177.738 176.117 0.071 0.000 1.080 23 I CA 1.622 62.923 61.300 0.001 0.000 1.339 23 I CB -0.047 37.934 38.000 -0.031 0.000 1.039 23 I HN 0.755 nan 8.210 nan 0.000 0.409 24 D N 0.656 121.097 120.400 0.067 0.000 2.144 24 D HA -0.172 4.412 4.640 -0.094 0.000 0.199 24 D C 2.108 178.446 176.300 0.062 0.000 0.984 24 D CA 1.178 55.217 54.000 0.064 0.000 0.834 24 D CB -0.227 40.609 40.800 0.061 0.000 0.955 24 D HN 0.455 nan 8.370 nan 0.000 0.465 25 E N -0.258 119.987 120.200 0.074 0.000 2.051 25 E HA -0.148 4.145 4.350 -0.094 0.000 0.192 25 E C 1.927 178.555 176.600 0.047 0.000 0.991 25 E CA 0.416 56.847 56.400 0.051 0.000 0.799 25 E CB -0.221 29.523 29.700 0.073 0.000 0.748 25 E HN 0.239 nan 8.360 nan 0.000 0.449 26 F N 2.359 122.300 119.950 -0.014 0.000 2.095 26 F HA -0.252 4.217 4.527 -0.097 0.000 0.298 26 F C 1.901 177.728 175.800 0.045 0.000 1.104 26 F CA 1.464 59.497 58.000 0.054 0.000 1.232 26 F CB -0.061 38.963 39.000 0.039 0.000 0.987 26 F HN -0.053 nan 8.300 nan 0.000 0.475 27 N N 0.546 119.364 118.700 0.196 0.000 2.166 27 N HA -0.215 4.469 4.740 -0.094 0.000 0.186 27 N C 1.868 177.337 175.510 -0.069 0.000 1.019 27 N CA 1.528 54.617 53.050 0.064 0.000 0.856 27 N CB -0.582 37.927 38.487 0.037 0.000 0.993 27 N HN 0.559 nan 8.380 nan 0.000 0.426 28 E N 0.547 120.696 120.200 -0.085 0.000 2.051 28 E HA -0.100 4.194 4.350 -0.094 0.000 0.192 28 E C 1.759 178.204 176.600 -0.258 0.000 0.991 28 E CA 0.882 57.205 56.400 -0.128 0.000 0.799 28 E CB 0.156 29.802 29.700 -0.089 0.000 0.748 28 E HN 0.000 nan 8.360 nan 0.000 0.449 29 V N 0.092 119.754 119.914 -0.420 0.000 2.358 29 V HA -0.199 3.865 4.120 -0.094 0.000 0.246 29 V C 1.610 177.142 176.094 -0.937 0.000 1.047 29 V CA 1.605 63.443 62.300 -0.769 0.000 1.035 29 V CB -0.385 30.713 31.823 -1.209 0.000 0.658 29 V HN 0.293 nan 8.190 nan 0.000 0.452 30 F N -0.878 118.708 119.950 -0.607 0.000 2.695 30 F HA 0.342 4.818 4.527 -0.086 0.000 0.303 30 F C 0.964 176.505 175.800 -0.433 0.000 1.091 30 F CA -0.327 57.271 58.000 -0.671 0.000 1.300 30 F CB -0.219 38.235 39.000 -0.910 0.000 1.071 30 F HN 0.077 nan 8.300 nan 0.000 0.578 31 E N 0.742 120.840 120.200 -0.169 0.000 2.320 31 E HA -0.187 4.107 4.350 -0.094 0.000 0.234 31 E C 0.151 176.741 176.600 -0.016 0.000 1.183 31 E CA 0.880 57.225 56.400 -0.092 0.000 0.713 31 E CB -1.650 27.987 29.700 -0.104 0.000 1.226 31 E HN 0.451 nan 8.360 nan 0.000 0.382 32 T N -3.607 110.963 114.554 0.027 0.000 2.938 32 T HA 0.590 4.884 4.350 -0.094 0.000 0.285 32 T C 0.101 174.827 174.700 0.042 0.000 1.028 32 T CA -0.949 61.211 62.100 0.099 0.000 1.005 32 T CB 1.886 70.906 68.868 0.253 0.000 1.157 32 T HN -0.040 nan 8.240 nan 0.000 0.550 33 D N 1.211 121.623 120.400 0.021 0.000 2.938 33 D HA 0.275 4.859 4.640 -0.094 0.000 0.369 33 D C -0.282 175.890 176.300 -0.213 0.000 1.301 33 D CA -0.152 53.792 54.000 -0.094 0.000 0.805 33 D CB 0.473 41.303 40.800 0.050 0.000 1.161 33 D HN 0.448 nan 8.370 nan 0.000 0.474 34 L N 1.209 122.290 121.223 -0.236 0.000 2.416 34 L HA 0.290 4.573 4.340 -0.094 0.000 0.272 34 L C 0.588 177.205 176.870 -0.422 0.000 1.161 34 L CA 0.223 54.921 54.840 -0.238 0.000 0.845 34 L CB 0.576 42.399 42.059 -0.393 0.000 1.119 34 L HN 0.150 nan 8.230 nan 0.000 0.464 38 D N 0.099 120.515 120.400 0.027 0.000 3.076 38 D HA -0.130 4.453 4.640 -0.094 0.000 0.218 38 D C -0.384 175.926 176.300 0.017 0.000 1.156 38 D CA 1.540 55.550 54.000 0.017 0.000 0.921 38 D CB -1.459 39.344 40.800 0.005 0.000 1.113 38 D HN 0.513 nan 8.370 nan 0.000 0.418 39 V N 0.562 120.496 119.914 0.033 0.000 2.686 39 V HA 0.302 4.365 4.120 -0.094 0.000 0.306 39 V C 0.419 176.549 176.094 0.060 0.000 1.065 39 V CA -0.631 61.691 62.300 0.037 0.000 0.894 39 V CB 2.434 34.275 31.823 0.029 0.000 1.004 39 V HN -0.200 nan 8.190 nan 0.000 0.424 40 D N 1.147 121.578 120.400 0.052 0.000 2.454 40 D HA 0.097 4.681 4.640 -0.094 0.000 0.219 40 D C 1.027 177.360 176.300 0.054 0.000 1.081 40 D CA 0.752 54.785 54.000 0.055 0.000 0.867 40 D CB 1.295 42.121 40.800 0.044 0.000 1.054 40 D HN 0.721 nan 8.370 nan 0.000 0.500 44 G N -0.801 108.015 108.800 0.026 0.000 2.422 44 G HA2 -0.136 3.767 3.960 -0.094 0.000 0.218 44 G HA3 -0.136 3.767 3.960 -0.094 0.000 0.218 44 G C 1.380 176.274 174.900 -0.010 0.000 1.146 44 G CA 1.728 46.831 45.100 0.005 0.000 0.769 44 G HN 0.622 nan 8.290 nan 0.000 0.547 45 Y N 0.545 120.788 120.300 -0.095 0.000 2.097 45 Y HA -0.125 4.365 4.550 -0.099 0.000 0.282 45 Y C 2.517 178.309 175.900 -0.180 0.000 1.152 45 Y CA 1.856 59.876 58.100 -0.132 0.000 1.136 45 Y CB -0.275 38.099 38.460 -0.145 0.000 0.975 45 Y HN 0.149 nan 8.280 nan 0.000 0.498 46 L N 0.307 121.555 121.223 0.040 0.000 2.056 46 L HA -0.135 4.148 4.340 -0.094 0.000 0.207 46 L C 2.137 178.908 176.870 -0.165 0.000 1.078 46 L CA 1.641 56.447 54.840 -0.057 0.000 0.749 46 L CB -0.766 41.321 42.059 0.046 0.000 0.901 46 L HN 0.380 nan 8.230 nan 0.000 0.433 47 I N -1.088 119.416 120.570 -0.111 0.000 2.286 47 I HA -0.281 3.832 4.170 -0.094 0.000 0.248 47 I C 2.134 178.148 176.117 -0.171 0.000 1.115 47 I CA 1.525 62.758 61.300 -0.111 0.000 1.392 47 I CB -0.683 37.279 38.000 -0.064 0.000 1.065 47 I HN 0.266 nan 8.210 nan 0.000 0.418 48 T N 0.804 115.227 114.554 -0.219 0.000 2.708 48 T HA -0.137 4.157 4.350 -0.094 0.000 0.266 48 T C 2.087 176.565 174.700 -0.371 0.000 1.037 48 T CA 1.479 63.425 62.100 -0.256 0.000 1.146 48 T CB -0.291 68.421 68.868 -0.261 0.000 0.865 48 T HN 0.473 nan 8.240 nan 0.000 0.435 49 A N 1.110 123.572 122.820 -0.597 0.000 1.933 49 A HA 0.052 4.316 4.320 -0.094 0.000 0.218 49 A C 2.296 179.506 177.584 -0.624 0.000 1.175 49 A CA 1.106 52.596 52.037 -0.912 0.000 0.628 49 A CB -0.803 17.149 19.000 -1.748 0.000 0.814 49 A HN 0.469 nan 8.150 nan 0.000 0.444 50 L N -1.587 119.405 121.223 -0.384 0.000 2.093 50 L HA 0.005 4.288 4.340 -0.094 0.000 0.208 50 L C 2.134 178.933 176.870 -0.119 0.000 1.085 50 L CA 1.018 55.760 54.840 -0.163 0.000 0.755 50 L CB -0.495 41.511 42.059 -0.087 0.000 0.904 50 L HN 0.616 nan 8.230 nan 0.000 0.435 51 G N -0.602 108.114 108.800 -0.141 0.000 2.199 51 G HA2 -0.250 3.654 3.960 -0.094 0.000 0.254 51 G HA3 -0.250 3.654 3.960 -0.094 0.000 0.254 51 G C 0.316 175.177 174.900 -0.066 0.000 0.982 51 G CA 0.326 45.366 45.100 -0.100 0.000 0.632 51 G HN 0.342 nan 8.290 nan 0.000 0.529 52 T N 0.354 114.873 114.554 -0.058 0.000 2.956 52 T HA 0.552 4.846 4.350 -0.094 0.000 0.312 52 T C -0.084 174.595 174.700 -0.034 0.000 1.151 52 T CA -0.581 61.496 62.100 -0.038 0.000 1.024 52 T CB 1.948 70.802 68.868 -0.025 0.000 1.140 52 T HN 0.373 nan 8.240 nan 0.000 0.473 53 I N 3.897 124.451 120.570 -0.026 0.000 2.396 53 I HA 0.252 4.365 4.170 -0.094 0.000 0.289 53 I C -1.927 174.183 176.117 -0.011 0.000 1.056 53 I CA -1.855 59.433 61.300 -0.020 0.000 1.365 53 I CB 0.603 38.593 38.000 -0.017 0.000 1.407 53 I HN 0.352 nan 8.210 nan 0.000 0.509 54 P HA 0.046 nan 4.420 nan 0.000 0.271 54 P C -0.545 176.756 177.300 0.002 0.000 1.218 54 P CA -0.312 62.788 63.100 0.001 0.000 0.780 54 P CB 0.436 32.140 31.700 0.007 0.000 0.901 55 D N 1.438 121.840 120.400 0.004 0.000 2.423 55 D HA -0.034 4.550 4.640 -0.094 0.000 0.238 55 D C -0.129 176.175 176.300 0.007 0.000 1.142 55 D CA 0.110 54.113 54.000 0.004 0.000 0.884 55 D CB 0.413 41.216 40.800 0.004 0.000 1.199 55 D HN 0.273 nan 8.370 nan 0.000 0.438 56 E N 0.750 120.955 120.200 0.007 0.000 2.465 56 E HA 0.280 4.574 4.350 -0.094 0.000 0.260 56 E C 1.053 177.659 176.600 0.011 0.000 0.980 56 E CA 0.793 57.199 56.400 0.009 0.000 0.927 56 E CB 0.290 29.995 29.700 0.009 0.000 0.934 56 E HN 0.708 nan 8.360 nan 0.000 0.459 57 G N 3.245 112.053 108.800 0.013 0.000 2.217 57 G HA2 -0.334 3.569 3.960 -0.094 0.000 0.246 57 G HA3 -0.334 3.569 3.960 -0.094 0.000 0.246 57 G C 0.193 175.103 174.900 0.016 0.000 0.990 57 G CA 0.258 45.366 45.100 0.014 0.000 0.627 57 G HN 0.561 nan 8.290 nan 0.000 0.522 58 E N 0.770 120.979 120.200 0.015 0.000 2.227 58 E HA 0.591 4.884 4.350 -0.094 0.000 0.282 58 E C -0.005 176.608 176.600 0.021 0.000 1.015 58 E CA -0.603 55.807 56.400 0.016 0.000 0.823 58 E CB 0.381 30.088 29.700 0.012 0.000 1.081 58 E HN 0.248 nan 8.360 nan 0.000 0.396 59 K N 5.658 126.073 120.400 0.025 0.000 2.877 59 K HA 0.286 4.550 4.320 -0.094 0.000 0.176 59 K C -2.380 174.243 176.600 0.038 0.000 1.075 59 K CA -1.423 54.884 56.287 0.034 0.000 0.939 59 K CB 1.123 33.646 32.500 0.039 0.000 1.237 59 K HN 0.425 nan 8.250 nan 0.000 0.607 60 P HA 0.140 nan 4.420 nan 0.000 0.274 60 P C -0.365 176.973 177.300 0.062 0.000 1.246 60 P CA -0.277 62.848 63.100 0.042 0.000 0.795 60 P CB 1.223 32.944 31.700 0.036 0.000 1.006 61 S N -0.154 115.591 115.700 0.074 0.000 2.599 61 S HA 0.656 5.069 4.470 -0.094 0.000 0.294 61 S C -1.180 173.520 174.600 0.168 0.000 1.094 61 S CA -0.304 57.957 58.200 0.102 0.000 0.931 61 S CB 1.041 64.278 63.200 0.061 0.000 1.093 61 S HN 0.479 nan 8.310 nan 0.000 0.488 62 F N 1.682 121.637 119.950 0.009 0.000 2.539 62 F HA 0.499 4.977 4.527 -0.082 0.000 0.318 62 F C -0.552 175.259 175.800 0.019 0.000 1.135 62 F CA -0.574 57.429 58.000 0.005 0.000 0.915 62 F CB 1.252 40.254 39.000 0.003 0.000 1.176 62 F HN 0.549 nan 8.300 nan 0.000 0.440 63 E N 4.178 123.980 120.200 -0.663 0.000 2.191 63 E HA 0.625 4.919 4.350 -0.094 0.000 0.278 63 E C -1.558 174.585 176.600 -0.762 0.000 0.972 63 E CA -0.947 55.151 56.400 -0.504 0.000 0.804 63 E CB 2.606 32.115 29.700 -0.318 0.000 1.110 63 E HN 0.448 nan 8.360 nan 0.000 0.394 64 V N 3.099 122.796 119.914 -0.360 0.000 2.697 64 V HA 0.555 4.618 4.120 -0.094 0.000 0.300 64 V C 0.274 176.341 176.094 -0.044 0.000 1.115 64 V CA 0.576 62.758 62.300 -0.197 0.000 0.912 64 V CB 0.862 32.690 31.823 0.007 0.000 1.024 64 V HN 0.937 nan 8.190 nan 0.000 0.431 65 G N 6.645 115.434 108.800 -0.019 0.000 2.622 65 G HA2 -0.354 3.549 3.960 -0.094 0.000 0.307 65 G HA3 -0.354 3.549 3.960 -0.094 0.000 0.307 65 G C 0.366 175.293 174.900 0.044 0.000 1.226 65 G CA 0.981 46.099 45.100 0.029 0.000 0.997 65 G HN 1.124 nan 8.290 nan 0.000 0.551 66 N N 1.355 120.117 118.700 0.103 0.000 2.327 66 N HA 0.435 5.118 4.740 -0.094 0.000 0.231 66 N C 0.325 175.961 175.510 0.210 0.000 1.130 66 N CA 0.833 53.990 53.050 0.179 0.000 0.845 66 N CB -0.068 38.537 38.487 0.198 0.000 1.073 66 N HN 0.817 nan 8.380 nan 0.000 0.496 67 I N -3.776 116.855 120.570 0.103 0.000 2.865 67 I HA 0.548 4.661 4.170 -0.094 0.000 0.302 67 I C -0.998 175.133 176.117 0.023 0.000 1.140 67 I CA -1.087 60.195 61.300 -0.030 0.000 1.021 67 I CB 2.561 40.401 38.000 -0.265 0.000 1.233 67 I HN -0.279 nan 8.210 nan 0.000 0.427 68 K N 5.817 126.248 120.400 0.052 0.000 2.376 68 K HA 0.654 4.917 4.320 -0.094 0.000 0.257 68 K C -1.893 174.736 176.600 0.048 0.000 0.939 68 K CA -0.642 55.696 56.287 0.086 0.000 0.809 68 K CB 1.747 34.375 32.500 0.213 0.000 1.121 68 K HN 0.768 nan 8.250 nan 0.000 0.425 69 L N 3.542 124.805 121.223 0.066 0.000 2.296 69 L HA 0.443 4.727 4.340 -0.094 0.000 0.286 69 L C -0.485 176.451 176.870 0.110 0.000 1.023 69 L CA -0.703 54.179 54.840 0.070 0.000 0.812 69 L CB 2.056 44.177 42.059 0.103 0.000 1.223 69 L HN 0.677 nan 8.230 nan 0.000 0.421 70 T N 1.706 116.316 114.554 0.094 0.000 2.863 70 T HA 0.511 4.804 4.350 -0.094 0.000 0.285 70 T C 0.000 174.741 174.700 0.068 0.000 1.009 70 T CA -0.536 61.619 62.100 0.093 0.000 0.989 70 T CB 1.896 70.832 68.868 0.113 0.000 1.004 70 T HN 0.614 nan 8.240 nan 0.000 0.455 71 A N 2.149 125.004 122.820 0.058 0.000 2.544 71 A HA 0.354 4.617 4.320 -0.094 0.000 0.301 71 A C 1.206 178.815 177.584 0.042 0.000 1.368 71 A CA -0.230 51.833 52.037 0.043 0.000 1.045 71 A CB -0.149 18.870 19.000 0.032 0.000 1.129 71 A HN 0.889 nan 8.150 nan 0.000 0.540 72 E N 2.088 122.314 120.200 0.043 0.000 2.122 72 E HA 0.043 4.337 4.350 -0.094 0.000 0.190 72 E C 0.726 177.346 176.600 0.034 0.000 0.977 72 E CA 1.415 57.840 56.400 0.042 0.000 0.820 72 E CB 0.209 29.935 29.700 0.044 0.000 0.770 72 E HN 0.822 nan 8.360 nan 0.000 0.462 76 G N 2.556 111.361 108.800 0.008 0.000 2.611 76 G HA2 -0.442 3.461 3.960 -0.094 0.000 0.301 76 G HA3 -0.442 3.461 3.960 -0.094 0.000 0.301 76 G C 0.856 175.759 174.900 0.004 0.000 1.233 76 G CA 0.875 45.978 45.100 0.005 0.000 0.993 76 G HN 0.916 nan 8.290 nan 0.000 0.553 77 T N -1.033 113.522 114.554 0.003 0.000 3.107 77 T HA 0.327 4.621 4.350 -0.094 0.000 0.249 77 T C 1.067 175.768 174.700 0.001 0.000 1.096 77 T CA 1.123 63.223 62.100 0.000 0.000 1.012 77 T CB 0.097 68.963 68.868 -0.003 0.000 0.977 77 T HN 0.719 nan 8.240 nan 0.000 0.527 78 R N 1.229 121.731 120.500 0.005 0.000 2.298 78 R HA 0.393 4.677 4.340 -0.094 0.000 0.310 78 R C -0.622 175.684 176.300 0.011 0.000 1.068 78 R CA -0.869 55.236 56.100 0.008 0.000 0.957 78 R CB 0.314 30.621 30.300 0.011 0.000 1.003 78 R HN 0.247 nan 8.270 nan 0.000 0.454 79 L N 6.301 127.530 121.223 0.011 0.000 2.363 79 L HA 0.111 4.394 4.340 -0.094 0.000 0.286 79 L C 0.187 177.072 176.870 0.024 0.000 1.106 79 L CA 0.238 55.088 54.840 0.016 0.000 0.859 79 L CB 0.779 42.846 42.059 0.013 0.000 1.223 79 L HN 0.837 nan 8.230 nan 0.000 0.446 80 L N 5.299 126.538 121.223 0.027 0.000 2.127 80 L HA 0.256 4.540 4.340 -0.094 0.000 0.203 80 L C 0.188 177.084 176.870 0.044 0.000 1.080 80 L CA 1.052 55.912 54.840 0.033 0.000 0.768 80 L CB 0.379 42.456 42.059 0.029 0.000 0.924 80 L HN 0.428 nan 8.230 nan 0.000 0.444 81 V N 0.195 120.136 119.914 0.045 0.000 2.686 81 V HA 0.369 4.433 4.120 -0.094 0.000 0.306 81 V C -0.869 175.258 176.094 0.054 0.000 1.065 81 V CA -0.895 61.439 62.300 0.057 0.000 0.894 81 V CB 2.013 33.869 31.823 0.056 0.000 1.004 81 V HN -0.126 nan 8.190 nan 0.000 0.424 82 L N 3.891 125.152 121.223 0.063 0.000 2.334 82 L HA 0.637 4.921 4.340 -0.094 0.000 0.275 82 L C 0.209 177.114 176.870 0.059 0.000 1.036 82 L CA -0.188 54.683 54.840 0.052 0.000 0.807 82 L CB 1.303 43.381 42.059 0.032 0.000 1.231 82 L HN 0.599 nan 8.230 nan 0.000 0.438 83 R N 1.469 121.995 120.500 0.044 0.000 2.368 83 R HA 0.757 5.040 4.340 -0.094 0.000 0.302 83 R C -1.624 174.672 176.300 -0.008 0.000 1.002 83 R CA -0.523 55.588 56.100 0.018 0.000 0.929 83 R CB 1.279 31.588 30.300 0.015 0.000 1.073 83 R HN 0.470 nan 8.270 nan 0.000 0.464 84 V N 4.182 124.055 119.914 -0.067 0.000 2.444 84 V HA 0.310 4.373 4.120 -0.094 0.000 0.294 84 V C -0.992 174.932 176.094 -0.283 0.000 1.022 84 V CA -0.901 61.295 62.300 -0.174 0.000 0.850 84 V CB 1.482 33.165 31.823 -0.233 0.000 0.992 84 V HN 0.832 nan 8.190 nan 0.000 0.426 85 H N 3.928 122.814 119.070 -0.306 0.000 2.459 85 H HA 0.651 5.175 4.556 -0.053 0.000 0.332 85 H C -1.035 173.890 175.328 -0.672 0.000 1.094 85 H CA -0.246 55.571 56.048 -0.385 0.000 1.224 85 H CB 1.321 30.861 29.762 -0.370 0.000 1.449 85 H HN 0.531 nan 8.280 nan 0.000 0.484 86 F N 2.725 122.516 119.950 -0.264 0.000 2.436 86 F HA 0.353 4.828 4.527 -0.086 0.000 0.340 86 F C -0.474 175.074 175.800 -0.420 0.000 1.113 86 F CA -0.596 57.266 58.000 -0.230 0.000 1.022 86 F CB 0.703 39.655 39.000 -0.079 0.000 1.128 86 F HN 0.472 nan 8.300 nan 0.000 0.466 87 Y N 0.696 121.119 120.300 0.205 0.000 2.602 87 Y HA 0.426 4.942 4.550 -0.058 0.000 0.330 87 Y C 0.149 176.118 175.900 0.114 0.000 1.114 87 Y CA -1.119 57.057 58.100 0.126 0.000 1.182 87 Y CB 0.918 39.413 38.460 0.057 0.000 1.305 87 Y HN 0.444 nan 8.280 nan 0.000 0.502 88 D N 0.000 120.553 120.400 0.254 0.000 6.856 88 D HA 0.000 4.584 4.640 -0.094 0.000 0.175 88 D CA 0.000 54.091 54.000 0.152 0.000 0.868 88 D CB 0.000 40.866 40.800 0.111 0.000 0.688 88 D HN 0.000 nan 8.370 nan 0.000 0.683