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 1tbx_1_B DATA FIRST_RESID 2 DATA SEQUENCE KSTPFFYPEA IVLAYLYDNE GIATYDLYKK VNAEFPXSTA TFYDAKKFLI DATA SEQUENCE QEGFVKERQE RGEKRLYLTE KGKLFAISLK TAIETYKQIK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.608 176.600 0.014 0.000 0.988 2 K CA 0.000 56.290 56.287 0.005 0.000 0.838 2 K CB 0.000 32.521 32.500 0.034 0.000 1.064 3 S N 0.132 115.847 115.700 0.025 0.000 3.169 3 S HA 0.213 4.683 4.470 -0.000 0.000 0.174 3 S C 0.627 175.263 174.600 0.060 0.000 0.696 3 S CA -0.045 58.186 58.200 0.052 0.000 0.819 3 S CB 0.112 63.364 63.200 0.087 0.000 0.867 3 S HN 0.082 nan 8.310 nan 0.000 0.680 4 T N 4.264 118.888 114.554 0.118 0.000 2.901 4 T HA 0.318 4.668 4.350 -0.000 0.000 0.301 4 T C -1.562 173.165 174.700 0.045 0.000 1.012 4 T CA -0.758 61.461 62.100 0.199 0.000 1.135 4 T CB 0.900 70.016 68.868 0.414 0.000 0.936 4 T HN 0.257 nan 8.240 nan 0.000 0.539 5 P HA 0.007 nan 4.420 nan 0.000 0.212 5 P C 1.019 178.020 177.300 -0.498 0.000 1.180 5 P CA 1.202 64.132 63.100 -0.283 0.000 0.906 5 P CB 0.034 31.552 31.700 -0.304 0.000 0.782 6 F N -2.433 117.136 119.950 -0.634 0.000 2.664 6 F HA 0.220 4.747 4.527 -0.000 0.000 0.296 6 F C 0.869 176.131 175.800 -0.896 0.000 1.125 6 F CA 0.280 57.702 58.000 -0.963 0.000 1.444 6 F CB -0.272 37.827 39.000 -1.502 0.000 1.114 6 F HN -0.231 nan 8.300 nan 0.000 0.576 7 F N -1.650 118.217 119.950 -0.138 0.000 2.507 7 F HA 0.393 4.920 4.527 -0.000 0.000 0.325 7 F C -0.392 175.287 175.800 -0.200 0.000 1.116 7 F CA -1.605 56.309 58.000 -0.145 0.000 0.930 7 F CB 0.642 39.545 39.000 -0.161 0.000 1.146 7 F HN -0.305 nan 8.300 nan 0.000 0.447 8 Y N 3.723 124.056 120.300 0.054 0.000 2.397 8 Y HA 0.114 4.664 4.550 -0.000 0.000 0.335 8 Y C -1.252 174.616 175.900 -0.055 0.000 1.213 8 Y CA -1.238 56.844 58.100 -0.030 0.000 1.391 8 Y CB 0.372 38.775 38.460 -0.094 0.000 1.293 8 Y HN 0.414 nan 8.280 nan 0.000 0.557 9 P HA -0.279 nan 4.420 nan 0.000 0.219 9 P C 0.855 178.128 177.300 -0.045 0.000 1.158 9 P CA 2.056 65.170 63.100 0.024 0.000 0.895 9 P CB 0.294 32.023 31.700 0.048 0.000 0.792 10 E N -0.003 120.158 120.200 -0.066 0.000 2.086 10 E HA -0.213 4.137 4.350 -0.000 0.000 0.200 10 E C 2.208 178.743 176.600 -0.107 0.000 1.012 10 E CA 1.930 58.273 56.400 -0.095 0.000 0.812 10 E CB -1.451 28.157 29.700 -0.154 0.000 0.743 10 E HN 0.265 nan 8.360 nan 0.000 0.453 11 A N 0.590 123.359 122.820 -0.084 0.000 1.877 11 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 11 A C 2.324 179.773 177.584 -0.225 0.000 1.186 11 A CA 1.545 53.487 52.037 -0.159 0.000 0.620 11 A CB -0.727 18.260 19.000 -0.020 0.000 0.822 11 A HN 0.219 nan 8.150 nan 0.000 0.443 12 I N -0.535 119.913 120.570 -0.203 0.000 2.179 12 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 12 I C 2.362 178.447 176.117 -0.054 0.000 1.088 12 I CA 1.111 62.270 61.300 -0.235 0.000 1.357 12 I CB -0.482 37.302 38.000 -0.359 0.000 1.051 12 I HN 0.145 nan 8.210 nan 0.000 0.409 13 V N 0.767 120.632 119.914 -0.082 0.000 2.255 13 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 13 V C 2.456 178.545 176.094 -0.008 0.000 1.051 13 V CA 1.972 64.242 62.300 -0.049 0.000 1.018 13 V CB -0.613 31.099 31.823 -0.185 0.000 0.641 13 V HN 0.341 nan 8.190 nan 0.000 0.445 14 L N 0.511 121.689 121.223 -0.074 0.000 2.012 14 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 14 L C 2.489 179.322 176.870 -0.063 0.000 1.073 14 L CA 2.372 57.167 54.840 -0.075 0.000 0.748 14 L CB -0.965 40.984 42.059 -0.183 0.000 0.891 14 L HN 0.256 nan 8.230 nan 0.000 0.431 15 A N -1.460 121.280 122.820 -0.133 0.000 1.883 15 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 15 A C 2.174 179.708 177.584 -0.082 0.000 1.186 15 A CA 2.112 54.049 52.037 -0.166 0.000 0.624 15 A CB -1.225 17.608 19.000 -0.278 0.000 0.822 15 A HN 0.545 nan 8.150 nan 0.000 0.444 16 Y N -1.141 119.113 120.300 -0.076 0.000 2.352 16 Y HA -0.087 4.463 4.550 -0.000 0.000 0.292 16 Y C 2.125 178.031 175.900 0.011 0.000 1.136 16 Y CA 1.201 59.289 58.100 -0.020 0.000 1.227 16 Y CB -0.188 38.262 38.460 -0.016 0.000 0.991 16 Y HN 0.346 nan 8.280 nan 0.000 0.545 17 L N -1.101 120.204 121.223 0.137 0.000 2.217 17 L HA -0.101 4.239 4.340 -0.000 0.000 0.211 17 L C 0.460 177.367 176.870 0.062 0.000 1.107 17 L CA 0.936 55.827 54.840 0.084 0.000 0.783 17 L CB -0.957 41.144 42.059 0.069 0.000 0.919 17 L HN 0.159 nan 8.230 nan 0.000 0.442 18 Y N 1.457 121.737 120.300 -0.033 0.000 2.497 18 Y HA 0.068 4.618 4.550 -0.000 0.000 0.334 18 Y C 0.193 176.064 175.900 -0.049 0.000 1.199 18 Y CA -0.796 57.281 58.100 -0.039 0.000 1.425 18 Y CB 0.171 38.589 38.460 -0.069 0.000 1.291 18 Y HN 0.324 nan 8.280 nan 0.000 0.562 19 D N 4.114 124.158 120.400 -0.594 0.000 2.545 19 D HA 0.026 4.666 4.640 -0.000 0.000 0.227 19 D C -0.664 175.524 176.300 -0.187 0.000 1.150 19 D CA 0.311 54.034 54.000 -0.462 0.000 1.046 19 D CB -0.916 39.573 40.800 -0.518 0.000 1.098 19 D HN 0.531 nan 8.370 nan 0.000 0.502 20 N N 1.138 119.775 118.700 -0.105 0.000 2.558 20 N HA 0.023 4.763 4.740 -0.000 0.000 0.281 20 N C -0.309 175.151 175.510 -0.085 0.000 1.219 20 N CA -0.405 52.608 53.050 -0.062 0.000 0.942 20 N CB 0.572 39.050 38.487 -0.014 0.000 1.241 20 N HN 0.317 nan 8.380 nan 0.000 0.511 21 E N 0.320 120.463 120.200 -0.095 0.000 2.366 21 E HA 0.107 4.457 4.350 -0.000 0.000 0.266 21 E C 0.948 177.438 176.600 -0.182 0.000 1.015 21 E CA 0.194 56.532 56.400 -0.104 0.000 0.906 21 E CB 0.561 30.284 29.700 0.038 0.000 0.979 21 E HN 0.545 nan 8.360 nan 0.000 0.443 22 G N 3.658 112.084 108.800 -0.622 0.000 2.176 22 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.232 22 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.232 22 G C 0.275 175.006 174.900 -0.281 0.000 0.986 22 G CA -0.247 44.488 45.100 -0.609 0.000 0.643 22 G HN 0.579 nan 8.290 nan 0.000 0.522 23 I N 1.875 122.314 120.570 -0.218 0.000 2.754 23 I HA 0.482 4.652 4.170 -0.000 0.000 0.285 23 I C 1.202 177.277 176.117 -0.071 0.000 1.166 23 I CA 0.144 61.391 61.300 -0.089 0.000 1.417 23 I CB 0.778 38.753 38.000 -0.042 0.000 1.382 23 I HN 0.501 nan 8.210 nan 0.000 0.588 24 A N 5.082 127.908 122.820 0.009 0.000 2.488 24 A HA 0.162 4.482 4.320 -0.000 0.000 0.249 24 A C 1.269 178.917 177.584 0.106 0.000 1.083 24 A CA 0.130 52.208 52.037 0.069 0.000 0.768 24 A CB 0.133 19.203 19.000 0.116 0.000 1.017 24 A HN 0.937 nan 8.150 nan 0.000 0.496 25 T N 1.859 116.496 114.554 0.138 0.000 2.620 25 T HA -0.317 4.033 4.350 -0.000 0.000 0.267 25 T C 1.627 176.431 174.700 0.173 0.000 1.044 25 T CA 2.650 64.868 62.100 0.196 0.000 1.161 25 T CB -0.656 68.358 68.868 0.243 0.000 0.862 25 T HN 0.786 nan 8.240 nan 0.000 0.438 26 Y N 2.497 122.838 120.300 0.068 0.000 2.128 26 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 26 Y C 2.125 178.021 175.900 -0.005 0.000 1.154 26 Y CA 1.753 59.870 58.100 0.027 0.000 1.149 26 Y CB -0.567 37.929 38.460 0.060 0.000 0.976 26 Y HN 0.190 nan 8.280 nan 0.000 0.505 27 D N 0.112 120.506 120.400 -0.009 0.000 2.178 27 D HA -0.167 4.473 4.640 -0.000 0.000 0.201 27 D C 2.163 178.385 176.300 -0.129 0.000 0.980 27 D CA 1.305 55.235 54.000 -0.116 0.000 0.842 27 D CB -0.405 40.408 40.800 0.021 0.000 0.948 27 D HN 0.407 nan 8.370 nan 0.000 0.472 28 L N 0.317 121.511 121.223 -0.047 0.000 2.093 28 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 28 L C 2.228 179.009 176.870 -0.148 0.000 1.085 28 L CA 1.355 56.199 54.840 0.006 0.000 0.755 28 L CB -0.850 41.316 42.059 0.178 0.000 0.904 28 L HN -0.005 nan 8.230 nan 0.000 0.435 29 Y N 0.834 120.768 120.300 -0.611 0.000 2.053 29 Y HA -0.308 4.241 4.550 -0.000 0.000 0.277 29 Y C 2.356 177.934 175.900 -0.537 0.000 1.159 29 Y CA 2.327 59.777 58.100 -1.083 0.000 1.125 29 Y CB -0.347 37.319 38.460 -1.323 0.000 0.969 29 Y HN 0.187 nan 8.280 nan 0.000 0.492 30 K N 0.342 120.369 120.400 -0.621 0.000 2.044 30 K HA -0.221 4.099 4.320 -0.000 0.000 0.210 30 K C 2.179 178.510 176.600 -0.449 0.000 1.049 30 K CA 1.868 57.824 56.287 -0.552 0.000 0.927 30 K CB -0.325 31.952 32.500 -0.372 0.000 0.713 30 K HN 0.356 nan 8.250 nan 0.000 0.443 31 K N 0.948 121.162 120.400 -0.311 0.000 2.009 31 K HA -0.122 4.198 4.320 -0.000 0.000 0.210 31 K C 2.258 178.671 176.600 -0.310 0.000 1.049 31 K CA 1.379 57.552 56.287 -0.190 0.000 0.929 31 K CB -0.278 32.194 32.500 -0.045 0.000 0.714 31 K HN -0.062 nan 8.250 nan 0.000 0.440 32 V N 1.922 121.565 119.914 -0.451 0.000 2.282 32 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 32 V C 2.066 177.890 176.094 -0.450 0.000 1.057 32 V CA 2.143 64.061 62.300 -0.635 0.000 1.032 32 V CB -0.681 30.932 31.823 -0.349 0.000 0.645 32 V HN 0.419 nan 8.190 nan 0.000 0.447 33 N N 0.137 118.501 118.700 -0.560 0.000 2.289 33 N HA -0.101 4.639 4.740 -0.000 0.000 0.184 33 N C 1.673 177.018 175.510 -0.274 0.000 1.016 33 N CA 1.329 54.096 53.050 -0.472 0.000 0.872 33 N CB -0.255 37.748 38.487 -0.805 0.000 0.973 33 N HN 0.455 nan 8.380 nan 0.000 0.433 34 A N 0.088 122.754 122.820 -0.256 0.000 1.908 34 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 34 A C 2.057 179.541 177.584 -0.167 0.000 1.181 34 A CA 1.744 53.678 52.037 -0.170 0.000 0.627 34 A CB -0.449 18.475 19.000 -0.127 0.000 0.818 34 A HN 0.402 nan 8.150 nan 0.000 0.445 35 E N -2.366 117.723 120.200 -0.185 0.000 2.251 35 E HA 0.216 4.566 4.350 -0.000 0.000 0.194 35 E C -0.675 175.513 176.600 -0.687 0.000 0.964 35 E CA 0.219 56.402 56.400 -0.361 0.000 0.868 35 E CB 0.273 29.834 29.700 -0.231 0.000 0.828 35 E HN 0.526 nan 8.360 nan 0.000 0.481 36 F N 0.916 120.793 119.950 -0.122 0.000 2.564 36 F HA 0.365 4.892 4.527 -0.000 0.000 0.368 36 F C -2.266 173.479 175.800 -0.092 0.000 1.127 36 F CA -2.653 55.304 58.000 -0.071 0.000 1.170 36 F CB 1.181 40.142 39.000 -0.065 0.000 1.397 36 F HN -0.165 nan 8.300 nan 0.000 0.493 40 T N -1.100 113.467 114.554 0.021 0.000 2.867 40 T HA 0.038 4.388 4.350 -0.000 0.000 0.268 40 T C 2.052 176.913 174.700 0.269 0.000 1.057 40 T CA 1.614 63.709 62.100 -0.008 0.000 1.136 40 T CB -0.993 67.775 68.868 -0.166 0.000 0.874 40 T HN 1.303 nan 8.240 nan 0.000 0.466 41 A N 1.877 124.795 122.820 0.164 0.000 1.865 41 A HA -0.082 4.237 4.320 -0.000 0.000 0.217 41 A C 2.683 180.388 177.584 0.201 0.000 1.191 41 A CA 2.429 54.562 52.037 0.160 0.000 0.623 41 A CB -1.639 17.420 19.000 0.097 0.000 0.826 41 A HN 0.559 nan 8.150 nan 0.000 0.444 42 T N -0.826 113.842 114.554 0.190 0.000 2.684 42 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 42 T C 1.622 176.442 174.700 0.200 0.000 1.036 42 T CA 1.642 63.846 62.100 0.174 0.000 1.148 42 T CB -0.450 68.519 68.868 0.169 0.000 0.863 42 T HN 0.474 nan 8.240 nan 0.000 0.436 43 F N 0.803 120.834 119.950 0.136 0.000 2.069 43 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 43 F C 2.060 177.861 175.800 0.002 0.000 1.113 43 F CA 1.304 59.354 58.000 0.084 0.000 1.214 43 F CB -0.525 38.566 39.000 0.151 0.000 0.978 43 F HN 0.150 nan 8.300 nan 0.000 0.474 44 Y N 0.604 121.049 120.300 0.242 0.000 2.274 44 Y HA -0.215 4.335 4.550 -0.000 0.000 0.290 44 Y C 2.325 178.242 175.900 0.028 0.000 1.145 44 Y CA 1.526 59.699 58.100 0.121 0.000 1.203 44 Y CB -0.735 37.832 38.460 0.178 0.000 0.984 44 Y HN 0.091 nan 8.280 nan 0.000 0.533 45 D N -0.319 120.181 120.400 0.166 0.000 2.123 45 D HA -0.205 4.435 4.640 -0.000 0.000 0.196 45 D C 2.245 178.581 176.300 0.060 0.000 0.992 45 D CA 1.506 55.569 54.000 0.105 0.000 0.833 45 D CB -0.406 40.443 40.800 0.081 0.000 0.954 45 D HN 0.339 nan 8.370 nan 0.000 0.455 46 A N 0.587 123.387 122.820 -0.034 0.000 1.898 46 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 46 A C 2.047 179.589 177.584 -0.071 0.000 1.181 46 A CA 1.565 53.559 52.037 -0.071 0.000 0.620 46 A CB -0.447 18.456 19.000 -0.163 0.000 0.819 46 A HN 0.146 nan 8.150 nan 0.000 0.442 47 K N 0.142 120.389 120.400 -0.256 0.000 2.032 47 K HA -0.260 4.060 4.320 -0.000 0.000 0.209 47 K C 2.136 178.745 176.600 0.015 0.000 1.048 47 K CA 2.053 58.224 56.287 -0.194 0.000 0.927 47 K CB -0.199 32.123 32.500 -0.295 0.000 0.712 47 K HN 0.413 nan 8.250 nan 0.000 0.441 48 K N 0.136 120.582 120.400 0.076 0.000 2.002 48 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 48 K C 2.014 178.695 176.600 0.136 0.000 1.048 48 K CA 1.799 58.155 56.287 0.116 0.000 0.930 48 K CB -0.492 32.088 32.500 0.133 0.000 0.714 48 K HN 0.190 nan 8.250 nan 0.000 0.438 49 F N 1.317 121.281 119.950 0.023 0.000 2.095 49 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 49 F C 1.574 177.438 175.800 0.107 0.000 1.104 49 F CA 1.639 59.666 58.000 0.046 0.000 1.232 49 F CB -0.181 38.830 39.000 0.018 0.000 0.987 49 F HN 0.011 nan 8.300 nan 0.000 0.475 50 L N -0.075 121.286 121.223 0.230 0.000 2.083 50 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 50 L C 2.420 179.359 176.870 0.116 0.000 1.083 50 L CA 1.312 56.285 54.840 0.222 0.000 0.752 50 L CB -0.651 41.535 42.059 0.211 0.000 0.899 50 L HN 0.230 nan 8.230 nan 0.000 0.433 51 I N -0.298 120.303 120.570 0.053 0.000 2.286 51 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 51 I C 2.761 178.851 176.117 -0.045 0.000 1.104 51 I CA 1.192 62.506 61.300 0.024 0.000 1.397 51 I CB -0.200 37.825 38.000 0.041 0.000 1.072 51 I HN 0.376 nan 8.210 nan 0.000 0.417 52 Q N 0.206 119.957 119.800 -0.081 0.000 2.230 52 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 52 Q C 1.503 177.376 176.000 -0.213 0.000 0.963 52 Q CA 1.166 56.899 55.803 -0.117 0.000 0.866 52 Q CB -0.220 28.472 28.738 -0.076 0.000 0.931 52 Q HN 0.244 nan 8.270 nan 0.000 0.452 53 E N 0.221 120.212 120.200 -0.347 0.000 2.465 53 E HA 0.162 4.511 4.350 -0.000 0.000 0.191 53 E C 0.441 176.740 176.600 -0.503 0.000 1.053 53 E CA 0.550 56.702 56.400 -0.413 0.000 0.869 53 E CB 0.268 29.633 29.700 -0.557 0.000 0.977 53 E HN 0.570 nan 8.360 nan 0.000 0.483 54 G N -0.099 108.507 108.800 -0.322 0.000 2.143 54 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.248 54 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.248 54 G C 0.598 175.295 174.900 -0.338 0.000 0.991 54 G CA 0.520 45.436 45.100 -0.307 0.000 0.689 54 G HN 0.360 nan 8.290 nan 0.000 0.522 55 F N -0.442 119.500 119.950 -0.013 0.000 2.317 55 F HA 0.382 4.909 4.527 -0.000 0.000 0.293 55 F C 1.544 177.381 175.800 0.062 0.000 1.085 55 F CA 0.625 58.659 58.000 0.056 0.000 1.390 55 F CB 0.218 39.284 39.000 0.111 0.000 1.077 55 F HN 0.143 nan 8.300 nan 0.000 0.517 56 V N 0.568 120.617 119.914 0.225 0.000 2.815 56 V HA 0.382 4.502 4.120 -0.000 0.000 0.314 56 V C -0.681 175.482 176.094 0.114 0.000 1.064 56 V CA -1.156 61.240 62.300 0.159 0.000 0.952 56 V CB 2.192 34.094 31.823 0.131 0.000 1.020 56 V HN 0.089 nan 8.190 nan 0.000 0.439 57 K N 1.726 122.208 120.400 0.136 0.000 2.324 57 K HA 0.755 5.075 4.320 -0.000 0.000 0.253 57 K C -0.882 175.820 176.600 0.171 0.000 0.932 57 K CA -0.739 55.624 56.287 0.128 0.000 0.799 57 K CB 2.574 35.136 32.500 0.104 0.000 1.154 57 K HN 0.581 nan 8.250 nan 0.000 0.425 58 E N 2.493 122.775 120.200 0.135 0.000 2.227 58 E HA 0.216 4.566 4.350 -0.000 0.000 0.282 58 E C -0.831 175.865 176.600 0.160 0.000 1.015 58 E CA -0.749 55.740 56.400 0.150 0.000 0.823 58 E CB 0.704 30.476 29.700 0.119 0.000 1.081 58 E HN 0.431 nan 8.360 nan 0.000 0.396 59 R N 3.429 124.058 120.500 0.214 0.000 2.673 59 R HA 0.174 4.514 4.340 -0.000 0.000 0.281 59 R C -1.095 175.310 176.300 0.175 0.000 0.991 59 R CA -0.984 55.219 56.100 0.172 0.000 0.896 59 R CB 1.552 31.940 30.300 0.147 0.000 1.201 59 R HN 0.602 nan 8.270 nan 0.000 0.457 60 Q N 2.335 122.206 119.800 0.119 0.000 2.323 60 Q HA 0.109 4.449 4.340 -0.000 0.000 0.257 60 Q C -0.826 175.237 176.000 0.105 0.000 1.022 60 Q CA 0.376 56.242 55.803 0.104 0.000 0.919 60 Q CB 0.716 29.498 28.738 0.073 0.000 1.220 60 Q HN 0.295 nan 8.270 nan 0.000 0.427 61 E N 3.750 124.027 120.200 0.128 0.000 2.288 61 E HA 0.269 4.619 4.350 -0.000 0.000 0.268 61 E C -0.612 176.044 176.600 0.093 0.000 0.885 61 E CA -1.036 55.435 56.400 0.118 0.000 0.767 61 E CB 1.602 31.411 29.700 0.182 0.000 1.220 61 E HN 0.741 nan 8.360 nan 0.000 0.427 62 R N 0.719 121.262 120.500 0.071 0.000 3.627 62 R HA -0.248 4.092 4.340 -0.000 0.000 0.281 62 R C 0.518 176.846 176.300 0.048 0.000 1.140 62 R CA 0.999 57.133 56.100 0.056 0.000 0.761 62 R CB -1.746 28.591 30.300 0.061 0.000 1.181 62 R HN 1.049 nan 8.270 nan 0.000 0.472 63 G N -0.448 108.380 108.800 0.045 0.000 2.289 63 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.280 63 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.280 63 G C -0.429 174.495 174.900 0.038 0.000 1.089 63 G CA 0.500 45.621 45.100 0.036 0.000 0.939 63 G HN 0.478 nan 8.290 nan 0.000 0.499 64 E N -1.227 119.004 120.200 0.052 0.000 2.388 64 E HA 0.476 4.826 4.350 -0.000 0.000 0.281 64 E C -0.570 176.077 176.600 0.078 0.000 1.046 64 E CA -0.834 55.602 56.400 0.060 0.000 0.825 64 E CB 0.803 30.540 29.700 0.061 0.000 1.243 64 E HN 0.198 nan 8.360 nan 0.000 0.438 65 K N 2.554 123.006 120.400 0.088 0.000 2.310 65 K HA 0.365 4.685 4.320 -0.000 0.000 0.290 65 K C -0.500 176.155 176.600 0.092 0.000 1.077 65 K CA -0.319 56.032 56.287 0.107 0.000 0.922 65 K CB 0.520 33.103 32.500 0.138 0.000 1.057 65 K HN 0.178 nan 8.250 nan 0.000 0.479 66 R N 3.754 124.308 120.500 0.089 0.000 2.445 66 R HA 0.400 4.740 4.340 -0.000 0.000 0.308 66 R C -0.510 175.756 176.300 -0.057 0.000 0.961 66 R CA -0.792 55.300 56.100 -0.012 0.000 0.862 66 R CB 1.051 31.382 30.300 0.052 0.000 1.144 66 R HN 0.446 nan 8.270 nan 0.000 0.447 67 L N 3.564 124.651 121.223 -0.227 0.000 2.309 67 L HA 0.513 4.853 4.340 -0.000 0.000 0.282 67 L C -0.763 175.862 176.870 -0.408 0.000 1.036 67 L CA -0.664 54.089 54.840 -0.146 0.000 0.806 67 L CB 0.764 42.789 42.059 -0.055 0.000 1.220 67 L HN 0.468 nan 8.230 nan 0.000 0.429 68 Y N 2.027 122.361 120.300 0.057 0.000 2.634 68 Y HA 0.555 5.105 4.550 -0.000 0.000 0.340 68 Y C -0.434 175.504 175.900 0.064 0.000 1.058 68 Y CA -0.860 57.270 58.100 0.050 0.000 1.081 68 Y CB 1.778 40.261 38.460 0.038 0.000 1.295 68 Y HN 0.268 nan 8.280 nan 0.000 0.487 69 L N 1.354 122.726 121.223 0.248 0.000 2.282 69 L HA 0.417 4.756 4.340 -0.000 0.000 0.288 69 L C 0.486 177.457 176.870 0.169 0.000 1.033 69 L CA -0.502 54.455 54.840 0.195 0.000 0.807 69 L CB 1.513 43.688 42.059 0.193 0.000 1.209 69 L HN 0.655 nan 8.230 nan 0.000 0.423 70 T N 0.724 115.365 114.554 0.145 0.000 2.701 70 T HA -0.005 4.345 4.350 -0.000 0.000 0.303 70 T C 1.257 176.020 174.700 0.106 0.000 1.030 70 T CA -0.061 62.096 62.100 0.094 0.000 1.010 70 T CB 0.624 69.524 68.868 0.052 0.000 1.007 70 T HN 0.725 nan 8.240 nan 0.000 0.532 71 E N 0.573 120.814 120.200 0.069 0.000 2.077 71 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 71 E C 2.195 178.855 176.600 0.099 0.000 0.989 71 E CA 1.045 57.490 56.400 0.075 0.000 0.800 71 E CB -0.102 29.622 29.700 0.041 0.000 0.746 71 E HN 0.573 nan 8.360 nan 0.000 0.452 72 K N 0.578 121.022 120.400 0.073 0.000 2.063 72 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 72 K C 2.126 178.898 176.600 0.286 0.000 1.048 72 K CA 1.604 57.948 56.287 0.095 0.000 0.928 72 K CB -0.258 32.198 32.500 -0.073 0.000 0.713 72 K HN 0.128 nan 8.250 nan 0.000 0.442 73 G N 0.959 109.950 108.800 0.319 0.000 2.403 73 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 73 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 73 G C 1.451 176.539 174.900 0.313 0.000 1.154 73 G CA 0.522 45.886 45.100 0.440 0.000 0.784 73 G HN 0.270 nan 8.290 nan 0.000 0.538 74 K N 0.000 120.553 120.400 0.254 0.000 2.009 74 K HA -0.066 4.254 4.320 -0.000 0.000 0.210 74 K C 2.552 179.270 176.600 0.195 0.000 1.049 74 K CA 1.424 57.865 56.287 0.256 0.000 0.929 74 K CB -0.341 32.288 32.500 0.215 0.000 0.714 74 K HN 0.360 nan 8.250 nan 0.000 0.440 75 L N -0.589 120.742 121.223 0.179 0.000 2.042 75 L HA -0.179 4.160 4.340 -0.000 0.000 0.210 75 L C 2.422 179.409 176.870 0.196 0.000 1.076 75 L CA 1.055 55.982 54.840 0.145 0.000 0.749 75 L CB -0.731 41.408 42.059 0.133 0.000 0.893 75 L HN 0.112 nan 8.230 nan 0.000 0.432 76 F N 1.376 121.360 119.950 0.057 0.000 2.163 76 F HA -0.009 4.518 4.527 -0.000 0.000 0.297 76 F C 2.541 178.309 175.800 -0.053 0.000 1.094 76 F CA 0.609 58.627 58.000 0.029 0.000 1.290 76 F CB -0.668 38.394 39.000 0.103 0.000 1.017 76 F HN 0.010 nan 8.300 nan 0.000 0.483 77 A N 0.933 123.703 122.820 -0.084 0.000 1.917 77 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 77 A C 2.377 179.719 177.584 -0.405 0.000 1.182 77 A CA 2.103 53.987 52.037 -0.255 0.000 0.633 77 A CB -1.283 17.702 19.000 -0.024 0.000 0.819 77 A HN 0.453 nan 8.150 nan 0.000 0.448 78 I N 0.578 120.844 120.570 -0.507 0.000 2.087 78 I HA -0.353 3.817 4.170 -0.000 0.000 0.240 78 I C 2.980 178.915 176.117 -0.305 0.000 1.054 78 I CA 2.094 63.057 61.300 -0.563 0.000 1.311 78 I CB -0.439 37.300 38.000 -0.434 0.000 1.024 78 I HN 0.550 nan 8.210 nan 0.000 0.402 79 S N 0.910 116.512 115.700 -0.165 0.000 2.402 79 S HA -0.116 4.354 4.470 -0.000 0.000 0.229 79 S C 2.018 176.533 174.600 -0.141 0.000 1.021 79 S CA 0.879 59.029 58.200 -0.084 0.000 0.974 79 S CB -0.776 62.457 63.200 0.054 0.000 0.800 79 S HN 0.399 nan 8.310 nan 0.000 0.484 80 L N 1.108 122.161 121.223 -0.283 0.000 2.005 80 L HA -0.055 4.284 4.340 -0.000 0.000 0.207 80 L C 2.922 179.589 176.870 -0.339 0.000 1.072 80 L CA 1.857 56.480 54.840 -0.362 0.000 0.744 80 L CB -0.488 41.218 42.059 -0.587 0.000 0.895 80 L HN 0.365 nan 8.230 nan 0.000 0.433 81 K N -0.563 119.638 120.400 -0.333 0.000 2.113 81 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 81 K C 1.993 178.461 176.600 -0.219 0.000 1.047 81 K CA 1.912 58.020 56.287 -0.299 0.000 0.928 81 K CB -0.093 32.238 32.500 -0.281 0.000 0.716 81 K HN 0.154 nan 8.250 nan 0.000 0.446 82 T N 0.349 114.799 114.554 -0.175 0.000 2.652 82 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 82 T C 1.760 176.423 174.700 -0.062 0.000 1.039 82 T CA 1.633 63.672 62.100 -0.102 0.000 1.153 82 T CB -0.427 68.392 68.868 -0.081 0.000 0.863 82 T HN 0.478 nan 8.240 nan 0.000 0.428 83 A N 0.675 123.462 122.820 -0.054 0.000 1.883 83 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 83 A C 2.269 179.890 177.584 0.062 0.000 1.186 83 A CA 1.589 53.658 52.037 0.054 0.000 0.624 83 A CB -0.839 18.260 19.000 0.164 0.000 0.822 83 A HN 0.533 nan 8.150 nan 0.000 0.444 84 I N -0.581 119.825 120.570 -0.273 0.000 2.226 84 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 84 I C 2.509 178.654 176.117 0.047 0.000 1.100 84 I CA 1.278 62.396 61.300 -0.303 0.000 1.374 84 I CB -0.228 37.440 38.000 -0.553 0.000 1.057 84 I HN 0.211 nan 8.210 nan 0.000 0.413 85 E N 0.314 120.495 120.200 -0.031 0.000 2.058 85 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 85 E C 2.332 178.960 176.600 0.046 0.000 0.997 85 E CA 1.685 58.086 56.400 0.001 0.000 0.801 85 E CB -0.599 29.074 29.700 -0.045 0.000 0.746 85 E HN 0.377 nan 8.360 nan 0.000 0.450 86 T N 0.719 115.308 114.554 0.058 0.000 2.746 86 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 86 T C 1.622 176.400 174.700 0.129 0.000 1.039 86 T CA 1.281 63.422 62.100 0.068 0.000 1.142 86 T CB -0.431 68.471 68.868 0.057 0.000 0.866 86 T HN 0.209 nan 8.240 nan 0.000 0.444 87 Y N 2.358 122.692 120.300 0.057 0.000 2.097 87 Y HA -0.135 4.415 4.550 -0.000 0.000 0.282 87 Y C 2.181 178.136 175.900 0.092 0.000 1.152 87 Y CA 1.240 59.394 58.100 0.089 0.000 1.136 87 Y CB -0.368 38.269 38.460 0.296 0.000 0.975 87 Y HN 0.077 nan 8.280 nan 0.000 0.498 88 K N -0.499 119.894 120.400 -0.012 0.000 2.063 88 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 88 K C 2.035 178.559 176.600 -0.127 0.000 1.048 88 K CA 1.569 57.776 56.287 -0.134 0.000 0.928 88 K CB -0.196 32.303 32.500 -0.002 0.000 0.713 88 K HN 0.408 nan 8.250 nan 0.000 0.442 89 Q N 0.394 120.161 119.800 -0.056 0.000 2.297 89 Q HA -0.016 4.324 4.340 -0.000 0.000 0.204 89 Q C 2.085 178.054 176.000 -0.052 0.000 0.962 89 Q CA 0.900 56.676 55.803 -0.045 0.000 0.879 89 Q CB 0.084 28.810 28.738 -0.019 0.000 0.947 89 Q HN 0.413 nan 8.270 nan 0.000 0.462 90 I N 0.205 120.741 120.570 -0.058 0.000 2.400 90 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 90 I C 0.941 177.007 176.117 -0.085 0.000 1.109 90 I CA 0.553 61.827 61.300 -0.045 0.000 1.425 90 I CB 0.133 38.139 38.000 0.009 0.000 1.094 90 I HN 0.037 nan 8.210 nan 0.000 0.425 91 K N 0.000 120.284 120.400 -0.194 0.000 2.780 91 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 91 K CA 0.000 56.170 56.287 -0.195 0.000 0.838 91 K CB 0.000 32.288 32.500 -0.353 0.000 1.064 91 K HN 0.000 nan 8.250 nan 0.000 0.543