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 1rio_1_A DATA FIRST_RESID 2 DATA SEQUENCE STKKKPLTQE QLEDARRLKA IYEKKKNELG LSQESVADKX GXGQSGVGAL DATA SEQUENCE FNGINALNAY NAALLAKILK VSVEEFSPSI AREIYEXYEA VHHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.601 174.600 0.001 0.000 1.055 2 S CA 0.000 58.201 58.200 0.001 0.000 1.107 2 S CB 0.000 63.200 63.200 0.001 0.000 0.593 3 T N 2.813 117.368 114.554 0.002 0.000 2.867 3 T HA 0.257 4.596 4.350 -0.018 0.000 0.297 3 T C 0.951 175.652 174.700 0.001 0.000 0.989 3 T CA 0.392 62.493 62.100 0.002 0.000 1.159 3 T CB 1.176 70.045 68.868 0.002 0.000 0.928 3 T HN 0.346 nan 8.240 nan 0.000 0.538 4 K N 2.525 122.926 120.400 0.000 0.000 2.283 4 K HA 0.054 4.363 4.320 -0.018 0.000 0.202 4 K C 0.486 177.087 176.600 0.000 0.000 1.048 4 K CA 1.324 57.611 56.287 -0.000 0.000 0.948 4 K CB 0.231 32.730 32.500 -0.002 0.000 0.742 4 K HN 0.383 nan 8.250 nan 0.000 0.458 5 K N 0.511 120.911 120.400 0.001 0.000 2.324 5 K HA 0.222 4.531 4.320 -0.018 0.000 0.253 5 K C -1.170 175.433 176.600 0.005 0.000 0.932 5 K CA -0.753 55.536 56.287 0.002 0.000 0.799 5 K CB 2.040 34.541 32.500 0.002 0.000 1.154 5 K HN -0.162 nan 8.250 nan 0.000 0.425 6 K N 3.213 123.617 120.400 0.006 0.000 2.138 6 K HA 0.389 4.698 4.320 -0.018 0.000 0.263 6 K C -2.351 174.255 176.600 0.010 0.000 0.965 6 K CA -1.730 54.562 56.287 0.008 0.000 0.868 6 K CB 0.938 33.444 32.500 0.009 0.000 1.083 6 K HN 0.254 nan 8.250 nan 0.000 0.443 7 P HA 0.098 nan 4.420 nan 0.000 0.274 7 P C -0.701 176.608 177.300 0.016 0.000 1.237 7 P CA -0.398 62.710 63.100 0.013 0.000 0.793 7 P CB 0.489 32.196 31.700 0.012 0.000 0.977 8 L N 0.775 122.009 121.223 0.019 0.000 2.436 8 L HA 0.268 4.597 4.340 -0.018 0.000 0.265 8 L C 1.304 178.187 176.870 0.022 0.000 1.168 8 L CA -0.525 54.329 54.840 0.023 0.000 0.815 8 L CB 0.308 42.384 42.059 0.029 0.000 1.109 8 L HN 0.518 nan 8.230 nan 0.000 0.462 9 T N -1.664 112.905 114.554 0.024 0.000 2.788 9 T HA 0.027 4.366 4.350 -0.018 0.000 0.287 9 T C 0.708 175.422 174.700 0.024 0.000 1.007 9 T CA -0.458 61.655 62.100 0.022 0.000 1.005 9 T CB 1.264 70.146 68.868 0.022 0.000 1.012 9 T HN 0.562 nan 8.240 nan 0.000 0.530 10 Q N 0.214 120.027 119.800 0.022 0.000 2.084 10 Q HA -0.142 4.187 4.340 -0.018 0.000 0.202 10 Q C 2.199 178.215 176.000 0.027 0.000 0.978 10 Q CA 2.273 58.089 55.803 0.022 0.000 0.844 10 Q CB -0.529 28.220 28.738 0.019 0.000 0.898 10 Q HN 0.932 nan 8.270 nan 0.000 0.426 11 E N -0.537 119.679 120.200 0.027 0.000 2.110 11 E HA -0.252 4.087 4.350 -0.018 0.000 0.193 11 E C 1.916 178.541 176.600 0.041 0.000 0.988 11 E CA 1.200 57.618 56.400 0.031 0.000 0.804 11 E CB -0.028 29.687 29.700 0.026 0.000 0.745 11 E HN 0.536 nan 8.360 nan 0.000 0.458 12 Q N 0.011 119.836 119.800 0.042 0.000 2.167 12 Q HA -0.108 4.221 4.340 -0.018 0.000 0.202 12 Q C 2.332 178.367 176.000 0.057 0.000 0.970 12 Q CA 1.034 56.869 55.803 0.053 0.000 0.855 12 Q CB 0.053 28.820 28.738 0.047 0.000 0.911 12 Q HN 0.370 nan 8.270 nan 0.000 0.438 13 L N 0.364 121.614 121.223 0.045 0.000 2.093 13 L HA -0.177 4.152 4.340 -0.018 0.000 0.208 13 L C 2.105 179.003 176.870 0.047 0.000 1.085 13 L CA 1.142 56.008 54.840 0.043 0.000 0.755 13 L CB -0.246 41.832 42.059 0.033 0.000 0.904 13 L HN 0.223 nan 8.230 nan 0.000 0.435 14 E N -0.016 120.211 120.200 0.046 0.000 2.047 14 E HA -0.216 4.123 4.350 -0.018 0.000 0.191 14 E C 1.725 178.367 176.600 0.070 0.000 0.987 14 E CA 1.263 57.692 56.400 0.048 0.000 0.799 14 E CB -0.115 29.608 29.700 0.040 0.000 0.752 14 E HN 0.437 nan 8.360 nan 0.000 0.449 15 D N 0.784 121.237 120.400 0.089 0.000 2.123 15 D HA -0.165 4.464 4.640 -0.018 0.000 0.196 15 D C 1.905 178.292 176.300 0.145 0.000 0.992 15 D CA 1.421 55.509 54.000 0.146 0.000 0.833 15 D CB -0.315 40.583 40.800 0.164 0.000 0.954 15 D HN 0.174 nan 8.370 nan 0.000 0.455 16 A N 0.824 123.704 122.820 0.100 0.000 1.933 16 A HA -0.194 4.115 4.320 -0.018 0.000 0.218 16 A C 2.191 179.792 177.584 0.029 0.000 1.175 16 A CA 1.323 53.403 52.037 0.073 0.000 0.628 16 A CB -0.387 18.658 19.000 0.074 0.000 0.814 16 A HN 0.137 nan 8.150 nan 0.000 0.444 17 R N -0.877 119.643 120.500 0.033 0.000 2.075 17 R HA -0.052 4.277 4.340 -0.018 0.000 0.232 17 R C 2.487 178.782 176.300 -0.008 0.000 1.126 17 R CA 1.440 57.546 56.100 0.009 0.000 0.963 17 R CB -0.289 30.022 30.300 0.019 0.000 0.858 17 R HN 0.471 nan 8.270 nan 0.000 0.435 18 R N 0.469 120.987 120.500 0.030 0.000 2.081 18 R HA -0.147 4.182 4.340 -0.018 0.000 0.235 18 R C 2.315 178.604 176.300 -0.019 0.000 1.131 18 R CA 1.200 57.327 56.100 0.044 0.000 0.960 18 R CB -0.492 29.878 30.300 0.116 0.000 0.856 18 R HN 0.113 nan 8.270 nan 0.000 0.436 19 L N 1.684 122.861 121.223 -0.076 0.000 1.989 19 L HA -0.220 4.109 4.340 -0.018 0.000 0.211 19 L C 2.201 178.812 176.870 -0.430 0.000 1.071 19 L CA 1.937 56.550 54.840 -0.380 0.000 0.749 19 L CB -0.521 41.270 42.059 -0.446 0.000 0.890 19 L HN -0.004 nan 8.230 nan 0.000 0.431 20 K N -0.798 119.384 120.400 -0.364 0.000 2.063 20 K HA -0.202 4.108 4.320 -0.018 0.000 0.208 20 K C 1.973 178.424 176.600 -0.248 0.000 1.048 20 K CA 1.460 57.480 56.287 -0.444 0.000 0.928 20 K CB -0.303 32.082 32.500 -0.192 0.000 0.713 20 K HN 0.507 nan 8.250 nan 0.000 0.442 21 A N 1.114 123.846 122.820 -0.147 0.000 1.933 21 A HA -0.140 4.169 4.320 -0.018 0.000 0.218 21 A C 2.036 179.554 177.584 -0.109 0.000 1.175 21 A CA 1.411 53.392 52.037 -0.093 0.000 0.628 21 A CB -0.493 18.476 19.000 -0.052 0.000 0.814 21 A HN 0.352 nan 8.150 nan 0.000 0.444 22 I N -1.996 118.495 120.570 -0.131 0.000 2.315 22 I HA -0.232 3.927 4.170 -0.018 0.000 0.248 22 I C 2.414 178.453 176.117 -0.131 0.000 1.117 22 I CA 1.487 62.722 61.300 -0.108 0.000 1.404 22 I CB -0.329 37.621 38.000 -0.084 0.000 1.071 22 I HN 0.570 nan 8.210 nan 0.000 0.419 23 Y N 2.066 122.158 120.300 -0.347 0.000 2.145 23 Y HA -0.251 4.291 4.550 -0.013 0.000 0.286 23 Y C 2.479 178.268 175.900 -0.186 0.000 1.145 23 Y CA 1.599 59.503 58.100 -0.327 0.000 1.148 23 Y CB -0.128 37.951 38.460 -0.634 0.000 0.981 23 Y HN 0.068 nan 8.280 nan 0.000 0.507 24 E N 0.765 120.808 120.200 -0.262 0.000 2.118 24 E HA -0.244 4.095 4.350 -0.018 0.000 0.195 24 E C 2.079 178.534 176.600 -0.242 0.000 0.992 24 E CA 1.589 57.826 56.400 -0.272 0.000 0.804 24 E CB -0.349 29.290 29.700 -0.102 0.000 0.741 24 E HN 0.543 nan 8.360 nan 0.000 0.458 25 K N 0.717 121.011 120.400 -0.176 0.000 2.228 25 K HA -0.053 4.256 4.320 -0.018 0.000 0.202 25 K C 1.389 177.909 176.600 -0.133 0.000 1.051 25 K CA 0.961 57.171 56.287 -0.127 0.000 0.960 25 K CB 0.245 32.693 32.500 -0.087 0.000 0.743 25 K HN -0.083 nan 8.250 nan 0.000 0.458 26 K N -0.069 120.231 120.400 -0.168 0.000 2.402 26 K HA 0.052 4.361 4.320 -0.018 0.000 0.204 26 K C 1.283 177.783 176.600 -0.166 0.000 1.056 26 K CA -0.096 56.113 56.287 -0.130 0.000 1.069 26 K CB 0.750 33.201 32.500 -0.081 0.000 0.888 26 K HN 0.114 nan 8.250 nan 0.000 0.546 27 K N 0.834 121.049 120.400 -0.308 0.000 2.103 27 K HA -0.157 4.152 4.320 -0.018 0.000 0.207 27 K C 1.275 177.776 176.600 -0.166 0.000 1.048 27 K CA 1.721 57.807 56.287 -0.335 0.000 0.930 27 K CB -0.196 31.898 32.500 -0.678 0.000 0.716 27 K HN -0.020 nan 8.250 nan 0.000 0.444 28 N N 1.562 120.175 118.700 -0.145 0.000 2.080 28 N HA -0.182 4.547 4.740 -0.018 0.000 0.189 28 N C 1.879 177.355 175.510 -0.057 0.000 1.036 28 N CA 1.701 54.700 53.050 -0.085 0.000 0.846 28 N CB -0.022 38.420 38.487 -0.074 0.000 1.015 28 N HN 0.508 nan 8.380 nan 0.000 0.423 29 E N 0.643 120.810 120.200 -0.057 0.000 2.209 29 E HA -0.184 4.155 4.350 -0.018 0.000 0.196 29 E C 1.253 177.837 176.600 -0.027 0.000 0.993 29 E CA 1.011 57.389 56.400 -0.037 0.000 0.819 29 E CB -0.256 29.424 29.700 -0.034 0.000 0.745 29 E HN 0.437 nan 8.360 nan 0.000 0.477 30 L N 0.133 121.337 121.223 -0.031 0.000 2.607 30 L HA 0.276 4.605 4.340 -0.018 0.000 0.228 30 L C 1.159 178.029 176.870 0.001 0.000 1.123 30 L CA 0.164 54.998 54.840 -0.010 0.000 0.890 30 L CB 0.133 42.191 42.059 -0.001 0.000 1.103 30 L HN 0.342 nan 8.230 nan 0.000 0.468 31 G N 1.826 110.620 108.800 -0.009 0.000 2.338 31 G HA2 -0.269 3.680 3.960 -0.018 0.000 0.296 31 G HA3 -0.269 3.680 3.960 -0.018 0.000 0.296 31 G C -0.101 174.818 174.900 0.032 0.000 1.040 31 G CA 0.109 45.212 45.100 0.005 0.000 1.004 31 G HN 0.243 nan 8.290 nan 0.000 0.509 32 L N 0.285 121.535 121.223 0.045 0.000 2.334 32 L HA 0.784 5.114 4.340 -0.018 0.000 0.275 32 L C 0.757 177.748 176.870 0.202 0.000 1.036 32 L CA -0.347 54.575 54.840 0.137 0.000 0.807 32 L CB 2.009 44.200 42.059 0.221 0.000 1.231 32 L HN 0.480 nan 8.230 nan 0.000 0.438 33 S N 0.327 116.167 115.700 0.233 0.000 2.632 33 S HA 0.312 4.771 4.470 -0.018 0.000 0.289 33 S C 0.239 174.948 174.600 0.180 0.000 1.115 33 S CA -0.835 57.527 58.200 0.270 0.000 0.889 33 S CB 2.022 65.303 63.200 0.135 0.000 1.116 33 S HN 0.678 nan 8.310 nan 0.000 0.486 34 Q N 0.270 120.112 119.800 0.070 0.000 2.197 34 Q HA -0.165 4.164 4.340 -0.018 0.000 0.207 34 Q C 1.667 177.595 176.000 -0.120 0.000 0.984 34 Q CA 1.669 57.371 55.803 -0.169 0.000 0.869 34 Q CB -0.125 28.486 28.738 -0.213 0.000 0.906 34 Q HN 0.730 nan 8.270 nan 0.000 0.426 35 E N -0.040 120.137 120.200 -0.038 0.000 2.072 35 E HA -0.140 4.200 4.350 -0.018 0.000 0.191 35 E C 2.176 178.767 176.600 -0.015 0.000 0.985 35 E CA 1.483 57.864 56.400 -0.032 0.000 0.801 35 E CB 0.101 29.798 29.700 -0.005 0.000 0.750 35 E HN 0.364 nan 8.360 nan 0.000 0.452 36 S N -0.145 115.567 115.700 0.020 0.000 2.387 36 S HA -0.069 4.390 4.470 -0.018 0.000 0.226 36 S C 2.249 176.861 174.600 0.020 0.000 1.026 36 S CA 0.945 59.162 58.200 0.027 0.000 0.972 36 S CB -0.527 62.703 63.200 0.050 0.000 0.814 36 S HN 0.036 nan 8.310 nan 0.000 0.477 37 V N 2.794 122.723 119.914 0.024 0.000 2.332 37 V HA -0.157 3.952 4.120 -0.018 0.000 0.248 37 V C 3.175 179.236 176.094 -0.055 0.000 1.055 37 V CA 1.772 64.072 62.300 0.000 0.000 1.038 37 V CB -1.555 30.265 31.823 -0.003 0.000 0.651 37 V HN 0.671 nan 8.190 nan 0.000 0.450 38 A N -0.240 122.524 122.820 -0.093 0.000 1.877 38 A HA -0.275 4.034 4.320 -0.018 0.000 0.216 38 A C 2.049 179.606 177.584 -0.045 0.000 1.186 38 A CA 2.028 54.009 52.037 -0.093 0.000 0.620 38 A CB -0.734 18.201 19.000 -0.109 0.000 0.822 38 A HN 0.533 nan 8.150 nan 0.000 0.443 39 D N 0.298 120.681 120.400 -0.028 0.000 2.133 39 D HA -0.114 4.515 4.640 -0.018 0.000 0.192 39 D C 0.967 177.265 176.300 -0.002 0.000 1.001 39 D CA 1.133 55.127 54.000 -0.011 0.000 0.844 39 D CB -0.237 40.561 40.800 -0.003 0.000 0.944 39 D HN 0.523 nan 8.370 nan 0.000 0.447 45 Q N 0.253 119.996 119.800 -0.095 0.000 2.226 45 Q HA -0.144 4.186 4.340 -0.018 0.000 0.204 45 Q C 2.334 178.247 176.000 -0.144 0.000 0.975 45 Q CA 2.513 58.238 55.803 -0.129 0.000 0.866 45 Q CB -0.163 28.522 28.738 -0.088 0.000 0.915 45 Q HN 0.693 nan 8.270 nan 0.000 0.440 46 S N -1.090 114.547 115.700 -0.105 0.000 2.406 46 S HA -0.040 4.420 4.470 -0.018 0.000 0.228 46 S C 2.036 176.563 174.600 -0.121 0.000 1.020 46 S CA 0.868 59.010 58.200 -0.097 0.000 0.965 46 S CB -0.796 62.366 63.200 -0.063 0.000 0.798 46 S HN 0.468 nan 8.310 nan 0.000 0.488 47 G N 2.007 110.733 108.800 -0.123 0.000 2.514 47 G HA2 -0.195 3.754 3.960 -0.018 0.000 0.217 47 G HA3 -0.195 3.754 3.960 -0.018 0.000 0.217 47 G C 1.452 176.223 174.900 -0.214 0.000 1.198 47 G CA 1.323 46.344 45.100 -0.132 0.000 0.780 47 G HN 0.471 nan 8.290 nan 0.000 0.565 48 V N 1.571 121.290 119.914 -0.325 0.000 2.358 48 V HA -0.053 4.056 4.120 -0.018 0.000 0.246 48 V C 3.168 178.827 176.094 -0.724 0.000 1.047 48 V CA 2.005 63.933 62.300 -0.619 0.000 1.035 48 V CB -1.100 30.276 31.823 -0.746 0.000 0.658 48 V HN 0.474 nan 8.190 nan 0.000 0.452 49 G N -0.225 108.307 108.800 -0.448 0.000 2.440 49 G HA2 -0.263 3.686 3.960 -0.018 0.000 0.218 49 G HA3 -0.263 3.686 3.960 -0.018 0.000 0.218 49 G C 1.785 176.595 174.900 -0.152 0.000 1.154 49 G CA 1.162 46.102 45.100 -0.266 0.000 0.767 49 G HN 0.613 nan 8.290 nan 0.000 0.552 50 A N 0.470 123.208 122.820 -0.137 0.000 1.908 50 A HA 0.049 4.358 4.320 -0.018 0.000 0.218 50 A C 2.463 180.018 177.584 -0.048 0.000 1.181 50 A CA 1.447 53.441 52.037 -0.071 0.000 0.627 50 A CB -0.402 18.559 19.000 -0.065 0.000 0.818 50 A HN 0.374 nan 8.150 nan 0.000 0.445 51 L N -1.817 119.348 121.223 -0.098 0.000 2.056 51 L HA -0.108 4.221 4.340 -0.018 0.000 0.207 51 L C 2.401 179.350 176.870 0.132 0.000 1.078 51 L CA 0.892 55.724 54.840 -0.013 0.000 0.749 51 L CB -0.493 41.535 42.059 -0.053 0.000 0.901 51 L HN 0.316 nan 8.230 nan 0.000 0.433 52 F N 0.205 120.093 119.950 -0.103 0.000 2.234 52 F HA -0.107 4.418 4.527 -0.004 0.000 0.299 52 F C 2.247 178.012 175.800 -0.058 0.000 1.087 52 F CA 0.799 58.736 58.000 -0.106 0.000 1.340 52 F CB -0.858 38.049 39.000 -0.154 0.000 1.031 52 F HN 0.191 nan 8.300 nan 0.000 0.500 53 N N -0.612 118.170 118.700 0.136 0.000 2.353 53 N HA 0.103 4.832 4.740 -0.018 0.000 0.185 53 N C 1.576 177.117 175.510 0.052 0.000 1.098 53 N CA 0.988 54.084 53.050 0.077 0.000 0.872 53 N CB 0.383 38.900 38.487 0.050 0.000 0.970 53 N HN 0.297 nan 8.380 nan 0.000 0.467 54 G N 0.815 109.647 108.800 0.053 0.000 2.130 54 G HA2 -0.187 3.762 3.960 -0.018 0.000 0.216 54 G HA3 -0.187 3.762 3.960 -0.018 0.000 0.216 54 G C 0.674 175.591 174.900 0.029 0.000 0.999 54 G CA -0.122 45.004 45.100 0.042 0.000 0.686 54 G HN 0.204 nan 8.290 nan 0.000 0.515 55 I N -0.206 120.376 120.570 0.020 0.000 2.628 55 I HA 0.183 4.342 4.170 -0.018 0.000 0.255 55 I C 0.781 176.904 176.117 0.009 0.000 1.119 55 I CA 0.534 61.839 61.300 0.010 0.000 1.448 55 I CB -0.606 37.393 38.000 -0.002 0.000 1.133 55 I HN 0.131 nan 8.210 nan 0.000 0.438 56 N N 1.088 119.793 118.700 0.009 0.000 2.284 56 N HA 0.480 5.209 4.740 -0.018 0.000 0.300 56 N C -0.430 175.096 175.510 0.027 0.000 1.047 56 N CA -0.308 52.748 53.050 0.011 0.000 0.821 56 N CB 2.276 40.762 38.487 -0.001 0.000 1.337 56 N HN 0.036 nan 8.380 nan 0.000 0.482 57 A N 2.002 124.842 122.820 0.033 0.000 2.445 57 A HA 0.314 4.623 4.320 -0.018 0.000 0.242 57 A C 0.520 178.140 177.584 0.059 0.000 1.075 57 A CA -0.263 51.803 52.037 0.048 0.000 0.777 57 A CB 0.039 19.065 19.000 0.044 0.000 1.013 57 A HN 0.693 nan 8.150 nan 0.000 0.493 58 L N 1.849 123.121 121.223 0.083 0.000 2.467 58 L HA 0.129 4.458 4.340 -0.018 0.000 0.270 58 L C 0.580 177.506 176.870 0.092 0.000 1.205 58 L CA -0.240 54.663 54.840 0.105 0.000 0.828 58 L CB 0.254 42.409 42.059 0.160 0.000 1.101 58 L HN 1.000 nan 8.230 nan 0.000 0.479 59 N N 1.230 119.990 118.700 0.100 0.000 2.531 59 N HA 0.427 5.156 4.740 -0.018 0.000 0.290 59 N C 0.238 175.817 175.510 0.114 0.000 1.257 59 N CA -0.294 52.814 53.050 0.097 0.000 0.863 59 N CB 1.183 39.725 38.487 0.092 0.000 1.320 59 N HN 0.494 nan 8.380 nan 0.000 0.538 60 A N -0.150 122.732 122.820 0.104 0.000 1.908 60 A HA -0.198 4.111 4.320 -0.018 0.000 0.218 60 A C 1.864 179.519 177.584 0.117 0.000 1.181 60 A CA 1.476 53.570 52.037 0.095 0.000 0.627 60 A CB -1.390 17.660 19.000 0.082 0.000 0.818 60 A HN 0.731 nan 8.150 nan 0.000 0.445 61 Y N 1.288 121.609 120.300 0.036 0.000 2.109 61 Y HA -0.208 4.329 4.550 -0.022 0.000 0.285 61 Y C 2.215 178.145 175.900 0.051 0.000 1.131 61 Y CA 2.208 60.328 58.100 0.034 0.000 1.121 61 Y CB -0.298 38.175 38.460 0.021 0.000 0.987 61 Y HN 0.325 nan 8.280 nan 0.000 0.495 62 N N 0.469 119.242 118.700 0.121 0.000 2.289 62 N HA -0.162 4.567 4.740 -0.018 0.000 0.184 62 N C 1.830 177.371 175.510 0.052 0.000 1.016 62 N CA 1.249 54.322 53.050 0.038 0.000 0.872 62 N CB -0.618 37.927 38.487 0.097 0.000 0.973 62 N HN 0.550 nan 8.380 nan 0.000 0.433 63 A N 0.870 123.762 122.820 0.121 0.000 1.897 63 A HA 0.121 4.430 4.320 -0.018 0.000 0.215 63 A C 2.363 180.070 177.584 0.204 0.000 1.181 63 A CA 1.612 53.809 52.037 0.266 0.000 0.620 63 A CB -0.763 18.380 19.000 0.239 0.000 0.821 63 A HN 0.279 nan 8.150 nan 0.000 0.443 64 A N -0.207 122.631 122.820 0.031 0.000 1.933 64 A HA -0.057 4.252 4.320 -0.018 0.000 0.218 64 A C 2.171 179.718 177.584 -0.062 0.000 1.175 64 A CA 1.494 53.512 52.037 -0.031 0.000 0.628 64 A CB -0.582 18.361 19.000 -0.095 0.000 0.814 64 A HN 0.472 nan 8.150 nan 0.000 0.444 65 L N -0.945 120.183 121.223 -0.159 0.000 2.056 65 L HA -0.166 4.163 4.340 -0.018 0.000 0.207 65 L C 2.590 179.446 176.870 -0.023 0.000 1.078 65 L CA 1.087 55.839 54.840 -0.147 0.000 0.749 65 L CB -0.498 41.426 42.059 -0.224 0.000 0.901 65 L HN 0.379 nan 8.230 nan 0.000 0.433 66 L N -0.501 120.743 121.223 0.034 0.000 2.046 66 L HA -0.208 4.121 4.340 -0.018 0.000 0.208 66 L C 2.840 179.766 176.870 0.093 0.000 1.077 66 L CA 1.238 56.107 54.840 0.047 0.000 0.747 66 L CB -0.635 41.411 42.059 -0.022 0.000 0.896 66 L HN 0.238 nan 8.230 nan 0.000 0.432 67 A N -0.097 122.856 122.820 0.221 0.000 1.902 67 A HA -0.216 4.093 4.320 -0.018 0.000 0.217 67 A C 2.317 179.967 177.584 0.109 0.000 1.181 67 A CA 1.654 53.846 52.037 0.258 0.000 0.623 67 A CB -0.328 18.820 19.000 0.248 0.000 0.818 67 A HN 0.313 nan 8.150 nan 0.000 0.443 68 K N -0.872 119.562 120.400 0.056 0.000 2.057 68 K HA -0.060 4.249 4.320 -0.018 0.000 0.207 68 K C 1.727 178.343 176.600 0.028 0.000 1.049 68 K CA 1.394 57.695 56.287 0.024 0.000 0.931 68 K CB -0.320 32.176 32.500 -0.007 0.000 0.714 68 K HN 0.427 nan 8.250 nan 0.000 0.440 69 I N 0.980 121.569 120.570 0.032 0.000 2.286 69 I HA -0.234 3.925 4.170 -0.018 0.000 0.248 69 I C 1.771 177.917 176.117 0.048 0.000 1.115 69 I CA 1.293 62.616 61.300 0.039 0.000 1.392 69 I CB 0.042 38.072 38.000 0.049 0.000 1.065 69 I HN 0.080 nan 8.210 nan 0.000 0.418 70 L N 0.418 121.673 121.223 0.053 0.000 2.592 70 L HA 0.067 4.396 4.340 -0.018 0.000 0.227 70 L C 0.204 177.098 176.870 0.040 0.000 1.127 70 L CA -0.053 54.814 54.840 0.045 0.000 0.884 70 L CB -0.123 41.953 42.059 0.028 0.000 1.065 70 L HN 0.124 nan 8.230 nan 0.000 0.457 71 K N 0.450 120.875 120.400 0.043 0.000 3.419 71 K HA -0.151 4.158 4.320 -0.018 0.000 0.272 71 K C -0.468 176.158 176.600 0.044 0.000 0.973 71 K CA 0.746 57.054 56.287 0.035 0.000 0.749 71 K CB -2.377 30.135 32.500 0.020 0.000 1.403 71 K HN 0.330 nan 8.250 nan 0.000 0.456 72 V N -3.462 116.496 119.914 0.073 0.000 3.165 72 V HA 0.762 4.871 4.120 -0.018 0.000 0.309 72 V C 0.360 176.500 176.094 0.076 0.000 1.267 72 V CA -0.584 61.764 62.300 0.080 0.000 1.067 72 V CB 2.232 34.132 31.823 0.128 0.000 1.082 72 V HN 0.385 nan 8.190 nan 0.000 0.451 73 S N -0.425 115.297 115.700 0.038 0.000 2.616 73 S HA 0.499 4.958 4.470 -0.018 0.000 0.277 73 S C 0.910 175.452 174.600 -0.096 0.000 1.234 73 S CA 0.008 58.198 58.200 -0.017 0.000 1.028 73 S CB 1.408 64.583 63.200 -0.042 0.000 0.988 73 S HN 1.098 nan 8.310 nan 0.000 0.522 74 V N 2.273 122.070 119.914 -0.195 0.000 2.317 74 V HA -0.217 3.892 4.120 -0.018 0.000 0.251 74 V C 2.792 178.474 176.094 -0.686 0.000 1.065 74 V CA 2.366 64.322 62.300 -0.574 0.000 1.049 74 V CB -1.187 30.408 31.823 -0.380 0.000 0.651 74 V HN 1.038 nan 8.190 nan 0.000 0.450 75 E N 0.490 120.491 120.200 -0.331 0.000 2.463 75 E HA -0.253 4.086 4.350 -0.018 0.000 0.201 75 E C 1.565 178.060 176.600 -0.176 0.000 1.045 75 E CA 1.211 57.469 56.400 -0.236 0.000 0.872 75 E CB -0.379 29.241 29.700 -0.134 0.000 0.797 75 E HN 0.735 nan 8.360 nan 0.000 0.538 76 E N -0.177 119.931 120.200 -0.153 0.000 2.371 76 E HA -0.027 4.312 4.350 -0.018 0.000 0.194 76 E C 1.128 177.782 176.600 0.089 0.000 1.012 76 E CA 0.900 57.296 56.400 -0.006 0.000 0.860 76 E CB -0.115 29.629 29.700 0.073 0.000 0.811 76 E HN 0.555 nan 8.360 nan 0.000 0.502 77 F N -2.536 117.409 119.950 -0.007 0.000 2.747 77 F HA 0.378 4.896 4.527 -0.016 0.000 0.305 77 F C 0.780 176.582 175.800 0.003 0.000 1.065 77 F CA -0.650 57.347 58.000 -0.006 0.000 1.230 77 F CB 0.746 39.741 39.000 -0.008 0.000 1.027 77 F HN -0.231 nan 8.300 nan 0.000 0.607 78 S N 1.988 117.479 115.700 -0.349 0.000 2.496 78 S HA 0.420 4.879 4.470 -0.018 0.000 0.221 78 S C -2.310 172.180 174.600 -0.183 0.000 1.260 78 S CA -1.178 56.919 58.200 -0.171 0.000 1.181 78 S CB 0.825 63.962 63.200 -0.105 0.000 1.136 78 S HN -0.145 nan 8.310 nan 0.000 0.467 79 P HA -0.079 nan 4.420 nan 0.000 0.222 79 P C 1.446 178.715 177.300 -0.053 0.000 1.147 79 P CA 0.986 64.038 63.100 -0.081 0.000 0.790 79 P CB 0.035 31.706 31.700 -0.048 0.000 0.780 80 S N -1.285 114.394 115.700 -0.035 0.000 2.406 80 S HA -0.001 4.458 4.470 -0.018 0.000 0.224 80 S C 1.960 176.553 174.600 -0.011 0.000 1.030 80 S CA 0.526 58.719 58.200 -0.011 0.000 0.958 80 S CB -1.395 61.808 63.200 0.005 0.000 0.811 80 S HN 0.049 nan 8.310 nan 0.000 0.489 81 I N 2.292 122.844 120.570 -0.030 0.000 2.315 81 I HA -0.082 4.077 4.170 -0.018 0.000 0.248 81 I C 2.998 179.094 176.117 -0.035 0.000 1.117 81 I CA 1.026 62.313 61.300 -0.023 0.000 1.404 81 I CB -0.522 37.465 38.000 -0.023 0.000 1.071 81 I HN 0.405 nan 8.210 nan 0.000 0.419 82 A N 0.807 123.581 122.820 -0.078 0.000 1.933 82 A HA -0.241 4.068 4.320 -0.018 0.000 0.218 82 A C 2.441 180.035 177.584 0.017 0.000 1.175 82 A CA 1.609 53.612 52.037 -0.056 0.000 0.628 82 A CB -0.626 18.311 19.000 -0.104 0.000 0.814 82 A HN 0.374 nan 8.150 nan 0.000 0.444 83 R N -0.060 120.451 120.500 0.019 0.000 2.081 83 R HA -0.179 4.150 4.340 -0.018 0.000 0.235 83 R C 2.167 178.519 176.300 0.086 0.000 1.131 83 R CA 1.777 57.916 56.100 0.065 0.000 0.960 83 R CB -0.355 29.969 30.300 0.041 0.000 0.856 83 R HN 0.700 nan 8.270 nan 0.000 0.436 84 E N 0.561 120.792 120.200 0.050 0.000 2.077 84 E HA -0.205 4.134 4.350 -0.018 0.000 0.193 84 E C 2.035 178.665 176.600 0.050 0.000 0.989 84 E CA 1.471 57.898 56.400 0.045 0.000 0.800 84 E CB -0.113 29.606 29.700 0.032 0.000 0.746 84 E HN 0.471 nan 8.360 nan 0.000 0.452 85 I N 0.161 120.764 120.570 0.054 0.000 2.179 85 I HA -0.276 3.883 4.170 -0.018 0.000 0.242 85 I C 2.429 178.597 176.117 0.085 0.000 1.088 85 I CA 1.234 62.566 61.300 0.053 0.000 1.357 85 I CB -0.404 37.615 38.000 0.032 0.000 1.051 85 I HN 0.219 nan 8.210 nan 0.000 0.409 86 Y N 1.946 122.260 120.300 0.023 0.000 2.181 86 Y HA -0.141 4.398 4.550 -0.019 0.000 0.288 86 Y C 1.562 177.503 175.900 0.069 0.000 1.146 86 Y CA 0.943 59.081 58.100 0.064 0.000 1.164 86 Y CB -0.254 38.239 38.460 0.054 0.000 0.982 86 Y HN 0.185 nan 8.280 nan 0.000 0.515 90 E N 0.796 120.634 120.200 -0.604 0.000 2.204 90 E HA -0.098 4.241 4.350 -0.018 0.000 0.195 90 E C 1.969 178.082 176.600 -0.810 0.000 0.990 90 E CA 1.131 57.089 56.400 -0.737 0.000 0.821 90 E CB -0.025 29.299 29.700 -0.627 0.000 0.750 90 E HN 0.474 nan 8.360 nan 0.000 0.477 91 A N 0.478 123.020 122.820 -0.464 0.000 2.119 91 A HA -0.013 4.296 4.320 -0.018 0.000 0.216 91 A C 2.230 179.687 177.584 -0.211 0.000 1.152 91 A CA 0.449 52.322 52.037 -0.273 0.000 0.708 91 A CB 0.125 19.041 19.000 -0.140 0.000 0.805 91 A HN 0.088 nan 8.150 nan 0.000 0.460 92 V N -1.072 118.648 119.914 -0.325 0.000 2.599 92 V HA -0.094 4.015 4.120 -0.018 0.000 0.245 92 V C 2.328 178.285 176.094 -0.227 0.000 1.046 92 V CA 1.480 63.622 62.300 -0.263 0.000 1.065 92 V CB -0.803 30.845 31.823 -0.293 0.000 0.703 92 V HN 0.590 nan 8.190 nan 0.000 0.464 93 H N -0.499 118.322 119.070 -0.416 0.000 2.276 93 H HA 0.015 4.561 4.556 -0.017 0.000 0.301 93 H C 0.926 176.240 175.328 -0.023 0.000 1.073 93 H CA 0.990 56.881 56.048 -0.261 0.000 1.311 93 H CB -0.367 29.225 29.762 -0.283 0.000 1.379 93 H HN 0.424 nan 8.280 nan 0.000 0.494 94 H N 0.523 119.579 119.070 -0.023 0.000 2.771 94 H HA 0.050 4.596 4.556 -0.017 0.000 0.364 94 H C 0.578 175.866 175.328 -0.067 0.000 1.133 94 H CA 0.274 56.222 56.048 -0.166 0.000 1.423 94 H CB -0.038 29.608 29.762 -0.193 0.000 1.425 94 H HN 0.413 nan 8.280 nan 0.000 0.606 95 H N -0.910 118.217 119.070 0.094 0.000 2.791 95 H HA -0.227 4.318 4.556 -0.018 0.000 0.302 95 H C 0.124 175.351 175.328 -0.169 0.000 1.198 95 H CA 0.736 56.780 56.048 -0.007 0.000 1.145 95 H CB -2.125 27.726 29.762 0.149 0.000 1.385 95 H HN 0.762 nan 8.280 nan 0.000 0.409 96 H N 1.197 120.158 119.070 -0.180 0.000 2.871 96 H HA 0.229 4.774 4.556 -0.018 0.000 0.355 96 H C 0.837 175.889 175.328 -0.460 0.000 1.092 96 H CA 1.020 56.963 56.048 -0.175 0.000 1.420 96 H CB 0.599 30.305 29.762 -0.093 0.000 1.400 96 H HN 0.430 nan 8.280 nan 0.000 0.604 97 H N 2.067 121.110 119.070 -0.044 0.000 2.948 97 H HA 0.286 4.831 4.556 -0.018 0.000 0.315 97 H C -0.836 174.576 175.328 0.139 0.000 1.360 97 H CA -0.707 55.410 56.048 0.114 0.000 1.125 97 H CB 1.925 31.728 29.762 0.068 0.000 1.844 97 H HN 0.742 nan 8.280 nan 0.000 0.529 98 H N 0.000 119.174 119.070 0.173 0.000 2.539 98 H HA 0.000 4.545 4.556 -0.018 0.000 0.296 98 H CA 0.000 56.101 56.048 0.089 0.000 1.023 98 H CB 0.000 29.781 29.762 0.032 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496