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 3i8i_1_O DATA FIRST_RESID 1 DATA SEQUENCE MKLSDLRPNP GANKRRKRVG RGPGSGHGKT ATRGHKGQKS RSGGLKDPRR DATA SEQUENCE FEGGRSTTLM RLPKRGMQGQ VPGEIKRPRY QGVNLKDLAR FEGEVTPELL DATA SEQUENCE VRAGLLKKGY RLKILGEGEA KPLKVVAHAF SKSALEKLKA AGGEPVLLEA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 K N 0.518 120.918 120.400 0.001 0.000 2.562 2 K HA 0.498 4.818 4.320 0.000 0.000 0.267 2 K C -0.057 176.543 176.600 0.001 0.000 0.938 2 K CA -0.476 55.812 56.287 0.001 0.000 0.840 2 K CB 2.360 34.861 32.500 0.001 0.000 1.390 2 K HN 0.515 nan 8.250 nan 0.000 0.428 3 L N 0.614 121.837 121.223 0.001 0.000 1.989 3 L HA -0.166 4.174 4.340 0.000 0.000 0.211 3 L C 1.444 178.315 176.870 0.001 0.000 1.071 3 L CA 1.867 56.708 54.840 0.001 0.000 0.749 3 L CB -0.351 41.708 42.059 0.001 0.000 0.890 3 L HN 0.701 nan 8.230 nan 0.000 0.431 4 S N -1.916 113.785 115.700 0.001 0.000 3.120 4 S HA -0.014 4.456 4.470 0.000 0.000 0.259 4 S C 0.307 174.908 174.600 0.001 0.000 1.191 4 S CA 0.260 58.461 58.200 0.001 0.000 1.257 4 S CB -0.008 63.193 63.200 0.001 0.000 0.964 4 S HN 0.387 nan 8.310 nan 0.000 0.473 5 D N -1.066 119.334 120.400 0.001 0.000 2.368 5 D HA 0.242 4.882 4.640 0.000 0.000 0.305 5 D C 1.251 177.552 176.300 0.001 0.000 1.143 5 D CA -0.183 53.818 54.000 0.001 0.000 0.847 5 D CB 0.245 41.045 40.800 0.001 0.000 1.357 5 D HN 0.192 nan 8.370 nan 0.000 0.526 6 L N 1.606 122.830 121.223 0.001 0.000 1.868 6 L HA 0.153 4.493 4.340 0.000 0.000 0.222 6 L C 0.610 177.481 176.870 0.001 0.000 1.108 6 L CA 1.485 56.326 54.840 0.001 0.000 0.822 6 L CB -1.136 40.924 42.059 0.001 0.000 0.891 6 L HN 0.384 nan 8.230 nan 0.000 0.441 7 R N 0.005 120.506 120.500 0.002 0.000 1.083 7 R HA -0.152 4.188 4.340 0.000 0.000 0.424 7 R C -2.802 173.499 176.300 0.002 0.000 1.365 7 R CA -0.052 56.049 56.100 0.002 0.000 1.384 7 R CB -2.525 27.776 30.300 0.002 0.000 3.781 7 R HN 0.269 nan 8.270 nan 0.000 0.496 8 P HA 0.276 nan 4.420 nan 0.000 0.284 8 P C -1.216 176.085 177.300 0.002 0.000 1.258 8 P CA -0.721 62.380 63.100 0.002 0.000 0.824 8 P CB 0.752 32.453 31.700 0.002 0.000 1.038 9 N N 1.076 119.777 118.700 0.002 0.000 2.498 9 N HA 0.417 5.157 4.740 0.000 0.000 0.287 9 N C -2.024 173.487 175.510 0.002 0.000 1.097 9 N CA -1.255 51.796 53.050 0.002 0.000 0.973 9 N CB -0.514 37.974 38.487 0.002 0.000 1.153 9 N HN 0.208 nan 8.380 nan 0.000 0.472 10 P HA -0.286 nan 4.420 nan 0.000 0.282 10 P C 0.281 177.582 177.300 0.003 0.000 0.829 10 P CA 2.249 65.351 63.100 0.003 0.000 0.960 10 P CB -1.097 30.604 31.700 0.003 0.000 0.926 11 G N -1.628 107.173 108.800 0.002 0.000 2.483 11 G HA2 0.402 4.362 3.960 0.000 0.000 0.248 11 G HA3 0.402 4.362 3.960 0.000 0.000 0.248 11 G C 0.693 175.594 174.900 0.002 0.000 1.248 11 G CA 1.157 46.259 45.100 0.002 0.000 0.838 11 G HN 0.915 nan 8.290 nan 0.000 0.566 12 A N 1.408 124.229 122.820 0.002 0.000 3.435 12 A HA -0.191 4.129 4.320 0.000 0.000 0.204 12 A C 1.547 179.132 177.584 0.002 0.000 0.746 12 A CA 1.009 53.047 52.037 0.001 0.000 2.135 12 A CB -1.578 17.423 19.000 0.001 0.000 0.639 12 A HN 1.055 nan 8.150 nan 0.000 0.618 13 N N 0.294 118.996 118.700 0.002 0.000 2.383 13 N HA 0.042 4.782 4.740 0.000 0.000 0.192 13 N C 1.275 176.787 175.510 0.004 0.000 1.141 13 N CA 1.040 54.092 53.050 0.003 0.000 0.851 13 N CB -0.074 38.415 38.487 0.003 0.000 0.976 13 N HN 0.406 nan 8.380 nan 0.000 0.465 14 K N 1.781 122.183 120.400 0.003 0.000 2.113 14 K HA -0.199 4.121 4.320 0.000 0.000 0.208 14 K C 1.473 178.075 176.600 0.004 0.000 1.047 14 K CA 0.739 57.029 56.287 0.004 0.000 0.928 14 K CB -0.295 32.206 32.500 0.002 0.000 0.716 14 K HN 0.219 nan 8.250 nan 0.000 0.446 15 R N 1.609 122.110 120.500 0.002 0.000 2.320 15 R HA -0.273 4.067 4.340 0.000 0.000 0.194 15 R C -0.315 175.987 176.300 0.004 0.000 1.075 15 R CA 2.431 58.532 56.100 0.002 0.000 0.442 15 R CB -1.475 28.827 30.300 0.003 0.000 0.754 15 R HN 0.267 nan 8.270 nan 0.000 0.265 16 R N 2.151 122.656 120.500 0.007 0.000 2.114 16 R HA -0.184 4.156 4.340 0.000 0.000 0.164 16 R C 0.180 176.487 176.300 0.011 0.000 0.443 16 R CA 1.221 57.329 56.100 0.013 0.000 0.438 16 R CB -1.514 28.796 30.300 0.017 0.000 1.627 16 R HN 0.569 nan 8.270 nan 0.000 0.550 17 K N 1.709 122.113 120.400 0.006 0.000 2.284 17 K HA 0.150 4.470 4.320 0.000 0.000 0.243 17 K C 1.390 177.990 176.600 -0.000 0.000 1.075 17 K CA -0.490 55.795 56.287 -0.003 0.000 0.868 17 K CB 0.598 33.095 32.500 -0.004 0.000 1.157 17 K HN 0.275 nan 8.250 nan 0.000 0.512 18 R N -0.274 120.210 120.500 -0.026 0.000 2.221 18 R HA 0.492 4.832 4.340 0.000 0.000 0.157 18 R C 0.105 176.414 176.300 0.015 0.000 0.876 18 R CA -0.484 55.588 56.100 -0.048 0.000 1.500 18 R CB 0.389 30.584 30.300 -0.174 0.000 1.353 18 R HN 0.355 nan 8.270 nan 0.000 0.598 19 V N -3.294 116.630 119.914 0.016 0.000 3.245 19 V HA 0.399 4.519 4.120 0.000 0.000 0.297 19 V C -1.367 174.775 176.094 0.079 0.000 1.748 19 V CA 0.032 62.374 62.300 0.071 0.000 0.993 19 V CB 1.791 33.686 31.823 0.121 0.000 1.094 19 V HN 0.840 nan 8.190 nan 0.000 0.485 20 G N 1.002 109.846 108.800 0.073 0.000 5.602 20 G HA2 0.375 4.335 3.960 0.000 0.000 0.197 20 G HA3 0.375 4.335 3.960 0.000 0.000 0.197 20 G C -0.338 174.585 174.900 0.039 0.000 0.705 20 G CA -0.112 45.023 45.100 0.058 0.000 0.662 20 G HN 0.525 nan 8.290 nan 0.000 0.365 21 R N 0.316 120.841 120.500 0.041 0.000 1.664 21 R HA 0.681 5.021 4.340 0.000 0.000 0.112 21 R C 1.816 178.119 176.300 0.006 0.000 0.720 21 R CA 0.800 56.911 56.100 0.019 0.000 1.864 21 R CB -0.631 29.679 30.300 0.017 0.000 1.040 21 R HN 0.234 nan 8.270 nan 0.000 0.700 22 G N 0.785 109.583 108.800 -0.004 0.000 2.529 22 G HA2 0.210 4.170 3.960 0.000 0.000 0.277 22 G HA3 0.210 4.170 3.960 0.000 0.000 0.277 22 G C -2.185 172.700 174.900 -0.024 0.000 1.383 22 G CA -0.701 44.392 45.100 -0.011 0.000 1.050 22 G HN 0.393 nan 8.290 nan 0.000 0.526 23 P HA 0.356 nan 4.420 nan 0.000 0.280 23 P C 0.124 177.396 177.300 -0.047 0.000 1.272 23 P CA 0.585 63.666 63.100 -0.032 0.000 0.819 23 P CB 1.011 32.700 31.700 -0.018 0.000 1.122 24 G N 0.514 109.280 108.800 -0.056 0.000 2.387 24 G HA2 -0.014 3.946 3.960 0.000 0.000 0.270 24 G HA3 -0.014 3.946 3.960 0.000 0.000 0.270 24 G C 0.217 175.064 174.900 -0.089 0.000 0.957 24 G CA 0.383 45.446 45.100 -0.062 0.000 1.352 24 G HN 0.997 nan 8.290 nan 0.000 0.457 25 S N -1.287 114.323 115.700 -0.150 0.000 4.683 25 S HA 0.417 4.887 4.470 0.000 0.000 0.039 25 S C 2.332 176.642 174.600 -0.483 0.000 0.860 25 S CA 0.735 58.796 58.200 -0.231 0.000 0.906 25 S CB -0.824 62.280 63.200 -0.159 0.000 0.361 25 S HN 2.767 nan 8.310 nan 0.000 0.802 26 G N 3.306 111.907 108.800 -0.331 0.000 2.622 26 G HA2 -0.369 3.591 3.960 0.000 0.000 0.307 26 G HA3 -0.369 3.591 3.960 0.000 0.000 0.307 26 G C 0.098 174.837 174.900 -0.269 0.000 1.226 26 G CA 0.668 45.577 45.100 -0.317 0.000 0.997 26 G HN 1.719 nan 8.290 nan 0.000 0.551 27 H N 1.517 120.581 119.070 -0.011 0.000 1.635 27 H HA 0.019 4.575 4.556 0.000 0.000 0.341 27 H C 1.131 176.450 175.328 -0.016 0.000 0.791 27 H CA 1.470 57.509 56.048 -0.015 0.000 1.137 27 H CB -2.051 27.703 29.762 -0.013 0.000 1.504 27 H HN 1.286 nan 8.280 nan 0.000 0.316 28 G N -0.620 108.196 108.800 0.027 0.000 2.938 28 G HA2 0.368 4.328 3.960 0.000 0.000 0.258 28 G HA3 0.368 4.328 3.960 0.000 0.000 0.258 28 G C 0.644 175.547 174.900 0.005 0.000 1.356 28 G CA -0.258 44.847 45.100 0.008 0.000 1.052 28 G HN 0.262 nan 8.290 nan 0.000 0.550 29 K N -2.086 118.313 120.400 -0.000 0.000 6.244 29 K HA -0.378 3.942 4.320 0.000 0.000 0.320 29 K C 2.261 178.851 176.600 -0.018 0.000 0.632 29 K CA 3.410 59.694 56.287 -0.006 0.000 1.101 29 K CB -1.617 30.879 32.500 -0.006 0.000 0.782 29 K HN 0.743 nan 8.250 nan 0.000 0.907 30 T N -1.546 112.979 114.554 -0.047 0.000 2.668 30 T HA 0.203 4.553 4.350 0.000 0.000 0.258 30 T C 0.696 175.377 174.700 -0.031 0.000 1.051 30 T CA 2.441 64.501 62.100 -0.065 0.000 1.155 30 T CB -0.191 68.588 68.868 -0.149 0.000 0.864 30 T HN 1.496 nan 8.240 nan 0.000 0.413 31 A N -0.500 122.311 122.820 -0.015 0.000 3.938 31 A HA 0.287 4.607 4.320 0.000 0.000 0.251 31 A C 0.996 178.578 177.584 -0.004 0.000 1.125 31 A CA 1.209 53.258 52.037 0.020 0.000 0.770 31 A CB -2.462 16.546 19.000 0.014 0.000 1.162 31 A HN 1.942 nan 8.150 nan 0.000 0.387 32 T N -1.366 113.192 114.554 0.008 0.000 6.500 32 T HA -0.310 4.040 4.350 0.000 0.000 0.302 32 T C 1.210 175.894 174.700 -0.026 0.000 1.706 32 T CA 3.107 65.202 62.100 -0.007 0.000 2.745 32 T CB -1.147 67.706 68.868 -0.026 0.000 2.168 32 T HN 1.098 nan 8.240 nan 0.000 1.110 33 R N -0.004 120.469 120.500 -0.046 0.000 2.146 33 R HA 0.387 4.727 4.340 0.000 0.000 0.206 33 R C 1.670 177.924 176.300 -0.077 0.000 1.049 33 R CA 0.602 56.671 56.100 -0.052 0.000 1.029 33 R CB -0.077 30.193 30.300 -0.051 0.000 0.949 33 R HN 0.648 nan 8.270 nan 0.000 0.471 34 G N 1.831 110.535 108.800 -0.160 0.000 2.392 34 G HA2 -0.289 3.671 3.960 0.000 0.000 0.290 34 G HA3 -0.289 3.671 3.960 0.000 0.000 0.290 34 G C -0.373 174.394 174.900 -0.222 0.000 1.032 34 G CA 0.920 45.866 45.100 -0.256 0.000 1.269 34 G HN 0.786 nan 8.290 nan 0.000 0.511 35 H N -0.967 118.110 119.070 0.012 0.000 2.828 35 H HA -0.316 4.240 4.556 0.000 0.000 0.088 35 H C 1.954 177.288 175.328 0.010 0.000 0.590 35 H CA 2.186 58.240 56.048 0.010 0.000 1.697 35 H CB -1.183 28.585 29.762 0.009 0.000 1.949 35 H HN 0.803 nan 8.280 nan 0.000 0.926 36 K N 0.423 120.911 120.400 0.147 0.000 2.522 36 K HA -0.164 4.156 4.320 0.000 0.000 0.197 36 K C 0.603 177.240 176.600 0.063 0.000 1.451 36 K CA 1.859 58.193 56.287 0.078 0.000 0.827 36 K CB -1.024 31.500 32.500 0.041 0.000 0.675 36 K HN 1.012 nan 8.250 nan 0.000 0.981 37 G N 0.064 108.889 108.800 0.042 0.000 2.505 37 G HA2 0.453 4.413 3.960 0.000 0.000 0.292 37 G HA3 0.453 4.413 3.960 0.000 0.000 0.292 37 G C -0.123 174.794 174.900 0.027 0.000 1.332 37 G CA 0.832 45.951 45.100 0.033 0.000 1.286 37 G HN 0.620 nan 8.290 nan 0.000 0.606 38 Q N 0.643 120.455 119.800 0.019 0.000 6.231 38 Q HA -0.259 4.081 4.340 0.000 0.000 0.305 38 Q C 1.753 177.759 176.000 0.011 0.000 2.004 38 Q CA 1.679 57.490 55.803 0.014 0.000 0.441 38 Q CB -1.253 27.497 28.738 0.020 0.000 0.266 38 Q HN 0.553 nan 8.270 nan 0.000 0.728 39 K N 0.614 121.024 120.400 0.017 0.000 2.218 39 K HA -0.124 4.196 4.320 0.000 0.000 0.205 39 K C 1.366 177.968 176.600 0.004 0.000 1.046 39 K CA 1.828 58.122 56.287 0.012 0.000 0.933 39 K CB -0.182 32.328 32.500 0.018 0.000 0.728 39 K HN 0.438 nan 8.250 nan 0.000 0.454 40 S N 0.143 115.847 115.700 0.005 0.000 2.701 40 S HA 0.140 4.611 4.470 0.000 0.000 0.220 40 S C 0.258 174.856 174.600 -0.002 0.000 0.954 40 S CA -0.500 57.698 58.200 -0.002 0.000 0.936 40 S CB 0.027 63.228 63.200 0.001 0.000 0.777 40 S HN 0.074 nan 8.310 nan 0.000 0.518 41 R N 0.449 120.949 120.500 -0.001 0.000 2.782 41 R HA 0.537 4.877 4.340 0.000 0.000 0.258 41 R C 1.270 177.566 176.300 -0.007 0.000 1.055 41 R CA -0.761 55.337 56.100 -0.003 0.000 1.065 41 R CB 0.536 30.835 30.300 -0.002 0.000 1.172 41 R HN 0.186 nan 8.270 nan 0.000 0.510 42 S N 0.672 116.367 115.700 -0.008 0.000 2.380 42 S HA -0.130 4.340 4.470 0.000 0.000 0.217 42 S C 1.905 176.497 174.600 -0.013 0.000 1.036 42 S CA 2.041 60.235 58.200 -0.010 0.000 1.050 42 S CB -0.624 62.571 63.200 -0.009 0.000 1.016 42 S HN 0.816 nan 8.310 nan 0.000 0.419 43 G N 0.356 109.147 108.800 -0.015 0.000 2.517 43 G HA2 0.142 4.102 3.960 0.000 0.000 0.222 43 G HA3 0.142 4.102 3.960 0.000 0.000 0.222 43 G C 0.958 175.845 174.900 -0.022 0.000 1.109 43 G CA 1.195 46.282 45.100 -0.021 0.000 0.746 43 G HN 1.157 nan 8.290 nan 0.000 0.576 44 G N -0.848 107.941 108.800 -0.017 0.000 2.512 44 G HA2 -0.115 3.845 3.960 0.000 0.000 0.254 44 G HA3 -0.115 3.845 3.960 0.000 0.000 0.254 44 G C 0.067 174.956 174.900 -0.017 0.000 1.199 44 G CA -0.041 45.051 45.100 -0.014 0.000 0.941 44 G HN 0.540 nan 8.290 nan 0.000 0.569 45 L N 0.206 121.421 121.223 -0.013 0.000 2.895 45 L HA 0.661 5.001 4.340 0.000 0.000 0.168 45 L C 1.643 178.480 176.870 -0.056 0.000 1.252 45 L CA 0.475 55.307 54.840 -0.012 0.000 1.305 45 L CB 0.029 42.100 42.059 0.020 0.000 2.208 45 L HN 0.660 nan 8.230 nan 0.000 0.503 46 K N 1.059 121.419 120.400 -0.066 0.000 3.165 46 K HA 0.127 4.447 4.320 0.000 0.000 0.206 46 K C -1.282 175.275 176.600 -0.072 0.000 1.123 46 K CA -0.123 56.058 56.287 -0.176 0.000 0.978 46 K CB -0.169 32.032 32.500 -0.499 0.000 0.749 46 K HN 0.607 nan 8.250 nan 0.000 0.454 47 D N 0.758 121.155 120.400 -0.005 0.000 4.353 47 D HA -0.096 4.544 4.640 0.000 0.000 0.242 47 D C -2.135 174.220 176.300 0.092 0.000 1.063 47 D CA 0.033 54.053 54.000 0.033 0.000 1.224 47 D CB 0.154 40.966 40.800 0.020 0.000 0.831 47 D HN 0.179 nan 8.370 nan 0.000 0.405 48 P HA -0.076 nan 4.420 nan 0.000 0.230 48 P C 1.216 178.556 177.300 0.066 0.000 1.158 48 P CA 0.825 63.977 63.100 0.086 0.000 0.769 48 P CB -0.048 31.686 31.700 0.057 0.000 0.807 49 R N -1.000 119.532 120.500 0.054 0.000 2.310 49 R HA 0.198 4.538 4.340 0.000 0.000 0.202 49 R C 1.763 178.091 176.300 0.047 0.000 0.933 49 R CA 0.306 56.430 56.100 0.040 0.000 1.054 49 R CB -0.078 30.239 30.300 0.028 0.000 0.985 49 R HN 0.122 nan 8.270 nan 0.000 0.489 50 R N -0.569 119.977 120.500 0.076 0.000 3.350 50 R HA 0.120 4.460 4.340 0.000 0.000 0.148 50 R C -0.497 175.881 176.300 0.130 0.000 0.732 50 R CA -0.351 55.800 56.100 0.086 0.000 1.152 50 R CB 0.250 30.601 30.300 0.085 0.000 1.613 50 R HN 0.106 nan 8.270 nan 0.000 0.529 51 F N 3.046 122.996 119.950 -0.000 0.000 2.518 51 F HA 0.104 4.631 4.527 0.000 0.000 0.359 51 F C 0.361 176.161 175.800 0.001 0.000 1.118 51 F CA 0.770 58.770 58.000 0.000 0.000 1.287 51 F CB 0.864 39.864 39.000 0.000 0.000 1.132 51 F HN 0.089 nan 8.300 nan 0.000 0.587 52 E N 3.134 122.906 120.200 -0.713 0.000 2.887 52 E HA 0.244 4.594 4.350 0.000 0.000 0.206 52 E C 0.771 176.949 176.600 -0.703 0.000 0.983 52 E CA 0.346 56.433 56.400 -0.522 0.000 1.141 52 E CB 0.418 29.953 29.700 -0.275 0.000 1.061 52 E HN 1.003 nan 8.360 nan 0.000 0.468 53 G N 0.344 108.329 108.800 -1.357 0.000 2.141 53 G HA2 -0.267 3.693 3.960 0.000 0.000 0.231 53 G HA3 -0.267 3.693 3.960 0.000 0.000 0.231 53 G C 0.877 175.525 174.900 -0.421 0.000 0.984 53 G CA -0.040 44.666 45.100 -0.658 0.000 0.660 53 G HN 0.716 nan 8.290 nan 0.000 0.525 54 G N -0.993 107.442 108.800 -0.609 0.000 2.176 54 G HA2 -0.186 3.774 3.960 0.000 0.000 0.232 54 G HA3 -0.186 3.774 3.960 0.000 0.000 0.232 54 G C 0.404 175.226 174.900 -0.131 0.000 0.986 54 G CA 1.070 46.109 45.100 -0.102 0.000 0.643 54 G HN 1.376 nan 8.290 nan 0.000 0.522 55 R N 1.224 121.583 120.500 -0.235 0.000 2.490 55 R HA 0.483 4.823 4.340 0.000 0.000 0.280 55 R C 0.343 176.572 176.300 -0.120 0.000 1.077 55 R CA 0.243 56.254 56.100 -0.148 0.000 1.065 55 R CB 0.257 30.462 30.300 -0.158 0.000 1.003 55 R HN 0.148 nan 8.270 nan 0.000 0.470 56 S N 3.574 119.234 115.700 -0.066 0.000 2.519 56 S HA -0.034 4.436 4.470 0.000 0.000 0.310 56 S C 0.733 175.304 174.600 -0.049 0.000 1.201 56 S CA 0.087 58.262 58.200 -0.041 0.000 1.179 56 S CB 0.031 63.216 63.200 -0.025 0.000 1.104 56 S HN 0.797 nan 8.310 nan 0.000 0.527 57 T N 1.269 115.792 114.554 -0.051 0.000 2.914 57 T HA -0.041 4.309 4.350 0.000 0.000 0.412 57 T C 0.720 175.404 174.700 -0.028 0.000 1.085 57 T CA -0.002 62.070 62.100 -0.047 0.000 1.115 57 T CB -0.266 68.586 68.868 -0.026 0.000 1.248 57 T HN 0.439 nan 8.240 nan 0.000 0.513 58 T N 1.124 115.666 114.554 -0.019 0.000 3.218 58 T HA 0.376 4.726 4.350 0.000 0.000 0.236 58 T C 0.640 175.338 174.700 -0.004 0.000 1.005 58 T CA -0.388 61.705 62.100 -0.012 0.000 1.055 58 T CB -0.581 68.280 68.868 -0.012 0.000 1.136 58 T HN 0.502 nan 8.240 nan 0.000 0.577 59 L N 0.647 121.869 121.223 -0.001 0.000 2.769 59 L HA 0.515 4.855 4.340 0.000 0.000 0.240 59 L C 1.534 178.404 176.870 0.001 0.000 1.163 59 L CA 0.099 54.941 54.840 0.004 0.000 0.962 59 L CB 0.072 42.138 42.059 0.010 0.000 1.258 59 L HN 0.356 nan 8.230 nan 0.000 0.513 60 M N -1.413 118.185 119.600 -0.003 0.000 2.495 60 M HA 0.068 4.548 4.480 0.000 0.000 0.237 60 M C 1.629 177.927 176.300 -0.004 0.000 1.131 60 M CA 0.566 55.863 55.300 -0.005 0.000 1.032 60 M CB 0.123 32.717 32.600 -0.011 0.000 1.513 60 M HN 0.218 nan 8.290 nan 0.000 0.488 61 R N 0.924 121.423 120.500 -0.002 0.000 2.075 61 R HA 0.153 4.493 4.340 0.000 0.000 0.226 61 R C 0.408 176.708 176.300 0.000 0.000 1.114 61 R CA 1.163 57.263 56.100 -0.001 0.000 0.972 61 R CB 0.174 30.474 30.300 -0.001 0.000 0.869 61 R HN 0.548 nan 8.270 nan 0.000 0.437 62 L N -0.356 120.868 121.223 0.001 0.000 1.481 62 L HA -0.029 4.311 4.340 0.000 0.000 0.491 62 L C -3.094 173.778 176.870 0.003 0.000 1.002 62 L CA -1.027 53.814 54.840 0.002 0.000 1.174 62 L CB -0.783 41.277 42.059 0.001 0.000 1.676 62 L HN 0.079 nan 8.230 nan 0.000 0.919 63 P HA 0.400 nan 4.420 nan 0.000 0.284 63 P C -0.683 176.619 177.300 0.004 0.000 1.258 63 P CA -0.466 62.636 63.100 0.004 0.000 0.824 63 P CB 2.086 33.789 31.700 0.005 0.000 1.038 64 K N 1.924 122.326 120.400 0.004 0.000 2.590 64 K HA 0.085 4.405 4.320 0.000 0.000 0.218 64 K C 1.254 177.856 176.600 0.004 0.000 1.536 64 K CA -0.096 56.193 56.287 0.004 0.000 1.013 64 K CB 0.333 32.835 32.500 0.003 0.000 1.265 64 K HN 0.224 nan 8.250 nan 0.000 0.603 65 R N 1.708 122.211 120.500 0.005 0.000 2.421 65 R HA -0.005 4.335 4.340 0.000 0.000 0.208 65 R C 0.468 176.772 176.300 0.006 0.000 1.103 65 R CA 0.739 56.842 56.100 0.006 0.000 1.065 65 R CB -0.872 29.431 30.300 0.006 0.000 0.839 65 R HN 0.311 nan 8.270 nan 0.000 0.480 66 G N 1.110 109.913 108.800 0.005 0.000 2.368 66 G HA2 -0.062 3.898 3.960 0.000 0.000 0.247 66 G HA3 -0.062 3.898 3.960 0.000 0.000 0.247 66 G C -0.089 174.814 174.900 0.006 0.000 0.855 66 G CA 0.747 45.850 45.100 0.005 0.000 0.943 66 G HN 0.552 nan 8.290 nan 0.000 0.374 67 M N 1.252 120.855 119.600 0.006 0.000 3.983 67 M HA -0.101 4.379 4.480 0.000 0.000 0.159 67 M C 0.325 176.629 176.300 0.006 0.000 1.515 67 M CA 0.046 55.349 55.300 0.006 0.000 1.077 67 M CB -0.875 31.729 32.600 0.007 0.000 1.357 67 M HN 0.600 nan 8.290 nan 0.000 0.268 68 Q N 1.543 121.347 119.800 0.006 0.000 2.392 68 Q HA 0.670 5.010 4.340 0.000 0.000 0.219 68 Q C 0.727 176.730 176.000 0.005 0.000 0.895 68 Q CA 1.280 57.086 55.803 0.005 0.000 0.929 68 Q CB 1.414 30.155 28.738 0.005 0.000 1.077 68 Q HN 1.142 nan 8.270 nan 0.000 0.532 69 G N 0.385 109.188 108.800 0.004 0.000 2.640 69 G HA2 0.011 3.971 3.960 0.000 0.000 0.686 69 G HA3 0.011 3.971 3.960 0.000 0.000 0.686 69 G C -1.422 173.480 174.900 0.002 0.000 1.229 69 G CA -1.056 44.046 45.100 0.003 0.000 0.796 69 G HN -0.012 nan 8.290 nan 0.000 0.654 70 Q N 0.362 120.163 119.800 0.001 0.000 2.301 70 Q HA 0.689 5.029 4.340 0.000 0.000 0.267 70 Q C 1.439 177.439 176.000 -0.000 0.000 1.035 70 Q CA -0.188 55.615 55.803 0.001 0.000 0.856 70 Q CB 1.688 30.427 28.738 0.001 0.000 1.337 70 Q HN 1.497 nan 8.270 nan 0.000 0.450 71 V N 2.360 122.274 119.914 -0.000 0.000 2.319 71 V HA -0.307 3.813 4.120 0.000 0.000 0.264 71 V C -0.934 175.159 176.094 -0.002 0.000 1.107 71 V CA 2.568 64.868 62.300 -0.001 0.000 1.101 71 V CB -0.757 31.066 31.823 -0.001 0.000 0.704 71 V HN 0.878 nan 8.190 nan 0.000 0.454 72 P HA 0.232 nan 4.420 nan 0.000 0.218 72 P C 0.685 177.982 177.300 -0.005 0.000 1.149 72 P CA 1.584 64.682 63.100 -0.004 0.000 0.817 72 P CB -0.316 31.382 31.700 -0.004 0.000 0.785 73 G N -0.988 107.810 108.800 -0.004 0.000 2.298 73 G HA2 -0.113 3.847 3.960 0.000 0.000 0.309 73 G HA3 -0.113 3.847 3.960 0.000 0.000 0.309 73 G C -1.479 173.418 174.900 -0.005 0.000 1.279 73 G CA -0.809 44.288 45.100 -0.005 0.000 1.042 73 G HN 0.185 nan 8.290 nan 0.000 0.480 74 E N 0.875 121.071 120.200 -0.007 0.000 2.290 74 E HA 0.357 4.707 4.350 0.000 0.000 0.277 74 E C 0.900 177.494 176.600 -0.010 0.000 1.035 74 E CA -0.689 55.707 56.400 -0.007 0.000 0.873 74 E CB 0.338 30.032 29.700 -0.009 0.000 1.029 74 E HN 0.580 nan 8.360 nan 0.000 0.419 75 I N 2.589 123.155 120.570 -0.007 0.000 2.436 75 I HA 0.184 4.354 4.170 0.000 0.000 0.289 75 I C 0.050 176.159 176.117 -0.014 0.000 1.083 75 I CA -0.094 61.202 61.300 -0.008 0.000 1.372 75 I CB 0.331 38.330 38.000 -0.003 0.000 1.408 75 I HN 0.380 nan 8.210 nan 0.000 0.516 76 K N 8.050 128.438 120.400 -0.020 0.000 2.382 76 K HA 0.136 4.456 4.320 0.000 0.000 0.286 76 K C 0.051 176.631 176.600 -0.033 0.000 1.062 76 K CA 0.068 56.336 56.287 -0.032 0.000 1.000 76 K CB 0.513 32.991 32.500 -0.036 0.000 0.954 76 K HN 0.831 nan 8.250 nan 0.000 0.470 77 R N 3.052 123.529 120.500 -0.039 0.000 2.774 77 R HA 0.502 4.842 4.340 0.000 0.000 0.272 77 R C -2.665 173.589 176.300 -0.077 0.000 1.000 77 R CA -1.647 54.428 56.100 -0.040 0.000 0.906 77 R CB 0.630 30.922 30.300 -0.013 0.000 1.227 77 R HN 0.238 nan 8.270 nan 0.000 0.468 78 P HA 0.048 nan 4.420 nan 0.000 0.264 78 P C -1.065 176.062 177.300 -0.289 0.000 1.193 78 P CA -0.035 62.917 63.100 -0.247 0.000 0.763 78 P CB 0.658 32.183 31.700 -0.292 0.000 0.810 79 R N 2.455 122.777 120.500 -0.296 0.000 2.445 79 R HA 0.467 4.807 4.340 0.000 0.000 0.308 79 R C -0.622 175.553 176.300 -0.208 0.000 0.961 79 R CA -0.591 55.453 56.100 -0.093 0.000 0.862 79 R CB 1.129 31.564 30.300 0.225 0.000 1.144 79 R HN 0.448 nan 8.270 nan 0.000 0.447 80 Y N 1.010 121.352 120.300 0.070 0.000 2.387 80 Y HA 0.241 4.791 4.550 0.000 0.000 0.336 80 Y C 0.149 175.972 175.900 -0.128 0.000 1.067 80 Y CA -0.655 57.442 58.100 -0.004 0.000 1.114 80 Y CB 1.961 40.408 38.460 -0.020 0.000 1.208 80 Y HN 0.432 nan 8.280 nan 0.000 0.458 81 Q N 1.984 121.786 119.800 0.003 0.000 2.327 81 Q HA 0.587 4.927 4.340 0.000 0.000 0.270 81 Q C -0.365 175.599 176.000 -0.060 0.000 1.022 81 Q CA -0.758 54.940 55.803 -0.175 0.000 0.773 81 Q CB 1.341 29.895 28.738 -0.306 0.000 1.251 81 Q HN 0.927 nan 8.270 nan 0.000 0.457 82 G N 1.689 110.447 108.800 -0.069 0.000 2.483 82 G HA2 0.412 4.372 3.960 0.000 0.000 0.248 82 G HA3 0.412 4.372 3.960 0.000 0.000 0.248 82 G C -1.081 173.789 174.900 -0.051 0.000 1.248 82 G CA -0.261 44.807 45.100 -0.053 0.000 0.838 82 G HN 0.626 nan 8.290 nan 0.000 0.566 83 V N 2.339 122.226 119.914 -0.045 0.000 2.612 83 V HA 0.415 4.535 4.120 0.000 0.000 0.301 83 V C -0.231 175.842 176.094 -0.035 0.000 1.059 83 V CA -1.149 61.132 62.300 -0.032 0.000 0.886 83 V CB 1.248 33.064 31.823 -0.011 0.000 1.007 83 V HN 0.869 nan 8.190 nan 0.000 0.426 84 N N 4.525 123.205 118.700 -0.032 0.000 2.467 84 N HA 0.377 5.117 4.740 0.000 0.000 0.262 84 N C 1.127 176.619 175.510 -0.030 0.000 1.234 84 N CA -0.393 52.639 53.050 -0.028 0.000 0.952 84 N CB 1.282 39.752 38.487 -0.028 0.000 1.158 84 N HN 0.695 nan 8.380 nan 0.000 0.463 85 L N 1.669 122.883 121.223 -0.015 0.000 1.994 85 L HA -0.243 4.097 4.340 0.000 0.000 0.208 85 L C 2.500 179.343 176.870 -0.045 0.000 1.071 85 L CA 1.401 56.234 54.840 -0.012 0.000 0.745 85 L CB -0.708 41.357 42.059 0.010 0.000 0.892 85 L HN 0.703 nan 8.230 nan 0.000 0.431 86 K N -0.160 120.216 120.400 -0.041 0.000 2.173 86 K HA -0.253 4.067 4.320 0.000 0.000 0.207 86 K C 1.394 177.943 176.600 -0.085 0.000 1.046 86 K CA 2.083 58.337 56.287 -0.054 0.000 0.929 86 K CB -0.446 32.030 32.500 -0.039 0.000 0.720 86 K HN 0.380 nan 8.250 nan 0.000 0.453 87 D N 1.677 122.026 120.400 -0.085 0.000 2.085 87 D HA -0.120 4.520 4.640 0.000 0.000 0.199 87 D C 2.088 178.261 176.300 -0.212 0.000 0.981 87 D CA 1.628 55.560 54.000 -0.112 0.000 0.834 87 D CB -0.134 40.624 40.800 -0.071 0.000 0.992 87 D HN 0.413 nan 8.370 nan 0.000 0.457 88 L N -0.271 120.834 121.223 -0.196 0.000 2.456 88 L HA 0.128 4.468 4.340 0.000 0.000 0.224 88 L C 2.097 178.693 176.870 -0.458 0.000 1.148 88 L CA 0.831 55.466 54.840 -0.343 0.000 0.825 88 L CB -0.264 41.768 42.059 -0.046 0.000 0.937 88 L HN -0.179 nan 8.230 nan 0.000 0.450 89 A N 0.616 123.277 122.820 -0.264 0.000 2.125 89 A HA -0.182 4.138 4.320 0.000 0.000 0.219 89 A C 2.379 179.805 177.584 -0.264 0.000 1.156 89 A CA 1.053 52.978 52.037 -0.188 0.000 0.671 89 A CB -0.639 18.297 19.000 -0.106 0.000 0.794 89 A HN 0.566 nan 8.150 nan 0.000 0.459 90 R N 0.248 120.490 120.500 -0.430 0.000 2.196 90 R HA -0.190 4.150 4.340 0.000 0.000 0.227 90 R C 0.384 176.514 176.300 -0.285 0.000 1.108 90 R CA 2.028 57.892 56.100 -0.392 0.000 0.884 90 R CB -0.976 29.003 30.300 -0.535 0.000 0.839 90 R HN 0.540 nan 8.270 nan 0.000 0.431 91 F N -0.309 119.647 119.950 0.010 0.000 2.389 91 F HA 0.277 4.804 4.527 0.000 0.000 0.337 91 F C 0.966 176.773 175.800 0.013 0.000 1.112 91 F CA -0.581 57.425 58.000 0.011 0.000 1.192 91 F CB 0.617 39.624 39.000 0.011 0.000 1.185 91 F HN 0.096 nan 8.300 nan 0.000 0.552 92 E N 1.232 121.577 120.200 0.242 0.000 2.499 92 E HA 0.215 4.565 4.350 0.000 0.000 0.199 92 E C 1.297 177.980 176.600 0.138 0.000 1.016 92 E CA -0.200 56.292 56.400 0.153 0.000 0.933 92 E CB 0.093 29.844 29.700 0.086 0.000 1.050 92 E HN 1.010 nan 8.360 nan 0.000 0.462 93 G N 1.735 110.632 108.800 0.161 0.000 2.781 93 G HA2 -0.223 3.737 3.960 0.000 0.000 0.157 93 G HA3 -0.223 3.737 3.960 0.000 0.000 0.157 93 G C 0.997 175.930 174.900 0.054 0.000 1.823 93 G CA 0.893 46.029 45.100 0.061 0.000 0.932 93 G HN 0.395 nan 8.290 nan 0.000 0.398 94 E N -2.435 117.769 120.200 0.006 0.000 2.391 94 E HA 0.363 4.713 4.350 0.000 0.000 0.206 94 E C -0.069 176.554 176.600 0.037 0.000 0.851 94 E CA 0.105 56.518 56.400 0.022 0.000 1.059 94 E CB 0.519 30.217 29.700 -0.003 0.000 1.065 94 E HN 0.446 nan 8.360 nan 0.000 0.512 95 V N 1.323 121.216 119.914 -0.035 0.000 3.436 95 V HA -0.146 3.974 4.120 0.000 0.000 0.491 95 V C -0.553 175.542 176.094 0.001 0.000 0.682 95 V CA 0.947 63.246 62.300 -0.003 0.000 2.037 95 V CB -1.345 30.601 31.823 0.205 0.000 2.477 95 V HN 0.793 nan 8.190 nan 0.000 0.505 96 T N 3.467 118.000 114.554 -0.036 0.000 2.830 96 T HA 0.722 5.072 4.350 0.000 0.000 0.322 96 T C -3.131 171.563 174.700 -0.009 0.000 1.501 96 T CA -1.361 60.728 62.100 -0.017 0.000 1.036 96 T CB 2.816 71.664 68.868 -0.033 0.000 1.379 96 T HN 0.457 nan 8.240 nan 0.000 0.493 97 P HA 0.196 nan 4.420 nan 0.000 0.272 97 P C 0.949 178.261 177.300 0.019 0.000 1.248 97 P CA 0.508 63.635 63.100 0.045 0.000 0.799 97 P CB 0.298 32.054 31.700 0.093 0.000 0.997 98 E N -1.307 118.911 120.200 0.029 0.000 4.458 98 E HA -0.306 4.044 4.350 0.000 0.000 0.172 98 E C 1.147 177.738 176.600 -0.015 0.000 1.192 98 E CA 1.268 57.673 56.400 0.009 0.000 2.456 98 E CB -1.461 28.238 29.700 -0.001 0.000 1.755 98 E HN 0.279 nan 8.360 nan 0.000 0.473 99 L N 1.668 122.861 121.223 -0.050 0.000 2.017 99 L HA -0.088 4.252 4.340 0.000 0.000 0.208 99 L C 2.576 179.395 176.870 -0.085 0.000 1.073 99 L CA 2.112 56.881 54.840 -0.119 0.000 0.745 99 L CB -0.646 41.281 42.059 -0.220 0.000 0.894 99 L HN 0.447 nan 8.230 nan 0.000 0.432 100 L N -1.314 119.902 121.223 -0.013 0.000 1.994 100 L HA -0.178 4.162 4.340 0.000 0.000 0.208 100 L C 2.734 179.655 176.870 0.085 0.000 1.071 100 L CA 1.646 56.545 54.840 0.100 0.000 0.745 100 L CB -1.468 40.671 42.059 0.132 0.000 0.892 100 L HN 0.190 nan 8.230 nan 0.000 0.431 101 V N 0.271 120.222 119.914 0.061 0.000 2.380 101 V HA -0.329 3.791 4.120 0.000 0.000 0.251 101 V C 2.733 178.854 176.094 0.045 0.000 1.063 101 V CA 1.776 64.110 62.300 0.057 0.000 1.055 101 V CB -0.315 31.537 31.823 0.048 0.000 0.657 101 V HN 0.450 nan 8.190 nan 0.000 0.455 102 R N -0.393 120.125 120.500 0.029 0.000 2.235 102 R HA 0.051 4.391 4.340 0.000 0.000 0.213 102 R C 1.951 178.276 176.300 0.042 0.000 1.059 102 R CA 1.061 57.174 56.100 0.022 0.000 0.997 102 R CB -0.319 29.979 30.300 -0.003 0.000 0.884 102 R HN 0.559 nan 8.270 nan 0.000 0.462 103 A N -0.345 122.519 122.820 0.073 0.000 2.275 103 A HA 0.303 4.623 4.320 0.000 0.000 0.212 103 A C 1.361 179.001 177.584 0.093 0.000 1.201 103 A CA 0.612 52.718 52.037 0.115 0.000 0.843 103 A CB 0.212 19.356 19.000 0.240 0.000 0.873 103 A HN 0.379 nan 8.150 nan 0.000 0.492 104 G N -1.515 107.328 108.800 0.072 0.000 2.176 104 G HA2 -0.131 3.829 3.960 0.000 0.000 0.232 104 G HA3 -0.131 3.829 3.960 0.000 0.000 0.232 104 G C -0.280 174.653 174.900 0.055 0.000 0.986 104 G CA 0.191 45.324 45.100 0.056 0.000 0.643 104 G HN 0.803 nan 8.290 nan 0.000 0.522 105 L N -1.079 120.187 121.223 0.071 0.000 2.372 105 L HA 0.916 5.256 4.340 0.000 0.000 0.273 105 L C 0.679 177.591 176.870 0.070 0.000 0.989 105 L CA -0.756 54.119 54.840 0.060 0.000 0.841 105 L CB 1.305 43.399 42.059 0.058 0.000 1.225 105 L HN 0.164 nan 8.230 nan 0.000 0.414 106 L N 0.256 121.517 121.223 0.063 0.000 1.243 106 L HA -0.069 4.271 4.340 0.000 0.000 0.116 106 L C -0.621 176.334 176.870 0.142 0.000 1.492 106 L CA -0.085 54.805 54.840 0.084 0.000 1.219 106 L CB -0.080 42.035 42.059 0.093 0.000 2.253 106 L HN 0.675 nan 8.230 nan 0.000 0.449 107 K N -0.118 120.366 120.400 0.140 0.000 7.045 107 K HA -0.146 4.174 4.320 0.000 0.000 0.677 107 K C -0.038 176.650 176.600 0.146 0.000 2.569 107 K CA 0.983 57.383 56.287 0.188 0.000 1.902 107 K CB -0.260 32.480 32.500 0.400 0.000 2.333 107 K HN 0.133 nan 8.250 nan 0.000 0.297 108 K N 0.659 121.087 120.400 0.048 0.000 1.986 108 K HA 0.111 4.431 4.320 0.000 0.000 0.215 108 K C 1.464 178.006 176.600 -0.097 0.000 1.033 108 K CA 1.903 58.177 56.287 -0.022 0.000 0.962 108 K CB -0.531 31.938 32.500 -0.051 0.000 0.755 108 K HN 0.719 nan 8.250 nan 0.000 0.444 109 G N 0.094 108.741 108.800 -0.256 0.000 3.327 109 G HA2 -0.084 3.876 3.960 0.000 0.000 0.218 109 G HA3 -0.084 3.876 3.960 0.000 0.000 0.218 109 G C -0.755 173.851 174.900 -0.490 0.000 1.261 109 G CA 0.361 45.242 45.100 -0.364 0.000 1.438 109 G HN 0.096 nan 8.290 nan 0.000 0.530 110 Y N -0.921 119.327 120.300 -0.086 0.000 2.409 110 Y HA 0.499 5.049 4.550 0.000 0.000 0.343 110 Y C 0.519 176.337 175.900 -0.137 0.000 0.973 110 Y CA -1.590 56.441 58.100 -0.115 0.000 1.064 110 Y CB 1.607 40.034 38.460 -0.055 0.000 1.207 110 Y HN -0.016 nan 8.280 nan 0.000 0.452 111 R N 3.016 123.467 120.500 -0.081 0.000 2.234 111 R HA 0.269 4.609 4.340 0.000 0.000 0.324 111 R C -0.506 175.885 176.300 0.151 0.000 1.054 111 R CA -0.593 55.368 56.100 -0.232 0.000 0.912 111 R CB 0.675 30.534 30.300 -0.735 0.000 1.030 111 R HN 0.538 nan 8.270 nan 0.000 0.455 112 L N 3.769 125.175 121.223 0.306 0.000 2.513 112 L HA 0.082 4.422 4.340 0.000 0.000 0.272 112 L C -0.317 176.655 176.870 0.171 0.000 1.187 112 L CA 0.899 55.871 54.840 0.221 0.000 0.895 112 L CB 0.357 42.519 42.059 0.171 0.000 1.147 112 L HN 0.664 nan 8.230 nan 0.000 0.483 113 K N 7.244 127.670 120.400 0.043 0.000 2.664 113 K HA 0.352 4.672 4.320 0.000 0.000 0.234 113 K C -0.363 176.131 176.600 -0.177 0.000 0.980 113 K CA -0.661 55.564 56.287 -0.104 0.000 0.996 113 K CB 0.878 33.336 32.500 -0.070 0.000 1.190 113 K HN 0.674 nan 8.250 nan 0.000 0.479 114 I N 3.007 123.372 120.570 -0.342 0.000 2.779 114 I HA 0.520 4.690 4.170 0.000 0.000 0.285 114 I C -0.923 175.094 176.117 -0.165 0.000 1.134 114 I CA -0.430 60.729 61.300 -0.236 0.000 1.398 114 I CB 0.469 38.316 38.000 -0.255 0.000 1.404 114 I HN 0.647 nan 8.210 nan 0.000 0.587 115 L N 3.301 124.488 121.223 -0.060 0.000 3.204 115 L HA 0.935 5.275 4.340 0.000 0.000 0.300 115 L C -0.072 176.796 176.870 -0.003 0.000 0.932 115 L CA -0.008 54.825 54.840 -0.013 0.000 1.041 115 L CB 0.041 42.082 42.059 -0.030 0.000 1.617 115 L HN 1.382 nan 8.230 nan 0.000 0.369 116 G N -0.224 108.579 108.800 0.006 0.000 2.512 116 G HA2 -0.020 3.940 3.960 0.000 0.000 0.240 116 G HA3 -0.020 3.940 3.960 0.000 0.000 0.240 116 G C -0.432 174.470 174.900 0.004 0.000 1.246 116 G CA 0.437 45.538 45.100 0.001 0.000 0.919 116 G HN 1.454 nan 8.290 nan 0.000 0.577 117 E N 0.309 120.507 120.200 -0.004 0.000 2.280 117 E HA 0.652 5.002 4.350 0.000 0.000 0.264 117 E C 0.556 177.151 176.600 -0.008 0.000 1.064 117 E CA -0.254 56.143 56.400 -0.004 0.000 0.900 117 E CB 1.631 31.326 29.700 -0.008 0.000 1.123 117 E HN 2.482 nan 8.360 nan 0.000 0.418 118 G N 0.460 109.255 108.800 -0.008 0.000 2.331 118 G HA2 -0.039 3.921 3.960 0.000 0.000 0.402 118 G HA3 -0.039 3.921 3.960 0.000 0.000 0.402 118 G C -1.404 173.492 174.900 -0.007 0.000 1.275 118 G CA -0.856 44.235 45.100 -0.014 0.000 1.003 118 G HN 0.464 nan 8.290 nan 0.000 0.500 119 E N 0.432 120.626 120.200 -0.010 0.000 2.133 119 E HA 0.582 4.932 4.350 0.000 0.000 0.274 119 E C 0.626 177.227 176.600 0.003 0.000 0.930 119 E CA 0.013 56.410 56.400 -0.004 0.000 0.770 119 E CB 1.405 31.101 29.700 -0.007 0.000 1.104 119 E HN 1.215 nan 8.360 nan 0.000 0.403 120 A N 4.611 127.438 122.820 0.012 0.000 2.901 120 A HA -0.069 4.251 4.320 0.000 0.000 0.289 120 A C 0.681 178.278 177.584 0.021 0.000 1.779 120 A CA 0.166 52.216 52.037 0.022 0.000 1.352 120 A CB -0.752 18.261 19.000 0.022 0.000 1.008 120 A HN 0.407 nan 8.150 nan 0.000 0.596 121 K N 3.864 124.277 120.400 0.022 0.000 2.484 121 K HA 0.120 4.440 4.320 0.000 0.000 0.280 121 K C -2.018 174.602 176.600 0.033 0.000 1.013 121 K CA -1.178 55.123 56.287 0.023 0.000 1.029 121 K CB 0.475 32.988 32.500 0.023 0.000 0.902 121 K HN 0.370 nan 8.250 nan 0.000 0.481 122 P HA -0.002 nan 4.420 nan 0.000 0.245 122 P C -1.423 175.897 177.300 0.033 0.000 1.670 122 P CA -0.017 63.098 63.100 0.024 0.000 1.146 122 P CB -0.407 31.303 31.700 0.017 0.000 1.954 123 L N -1.277 119.973 121.223 0.045 0.000 2.654 123 L HA 0.645 4.985 4.340 0.000 0.000 0.257 123 L C -0.251 176.655 176.870 0.059 0.000 1.093 123 L CA -1.596 53.276 54.840 0.053 0.000 0.903 123 L CB 0.544 42.647 42.059 0.072 0.000 1.520 123 L HN -0.208 nan 8.230 nan 0.000 0.402 124 K N -0.204 120.230 120.400 0.058 0.000 2.219 124 K HA 0.638 4.958 4.320 0.000 0.000 0.258 124 K C -1.244 175.416 176.600 0.100 0.000 1.008 124 K CA -0.258 56.064 56.287 0.059 0.000 0.928 124 K CB 1.074 33.599 32.500 0.042 0.000 0.983 124 K HN 0.658 nan 8.250 nan 0.000 0.484 125 V N 4.742 124.734 119.914 0.129 0.000 2.934 125 V HA 0.119 4.239 4.120 0.000 0.000 0.254 125 V C -1.427 174.831 176.094 0.273 0.000 0.984 125 V CA -0.773 61.651 62.300 0.206 0.000 0.938 125 V CB 1.380 33.377 31.823 0.290 0.000 1.046 125 V HN 0.509 nan 8.190 nan 0.000 0.505 126 V N 5.221 125.223 119.914 0.147 0.000 2.427 126 V HA 0.870 4.990 4.120 0.000 0.000 0.268 126 V C 0.708 176.835 176.094 0.054 0.000 1.046 126 V CA 0.664 63.028 62.300 0.107 0.000 0.970 126 V CB 0.616 32.453 31.823 0.023 0.000 1.001 126 V HN 1.139 nan 8.190 nan 0.000 0.476 127 A N 2.999 125.859 122.820 0.066 0.000 2.566 127 A HA 0.660 4.980 4.320 0.000 0.000 0.292 127 A C 0.387 177.918 177.584 -0.089 0.000 1.112 127 A CA -0.573 51.384 52.037 -0.133 0.000 0.707 127 A CB 1.144 19.817 19.000 -0.545 0.000 1.302 127 A HN 0.762 nan 8.150 nan 0.000 0.409 128 H N -0.084 118.999 119.070 0.021 0.000 2.470 128 H HA 0.363 4.919 4.556 0.000 0.000 0.289 128 H C 0.754 176.123 175.328 0.069 0.000 1.033 128 H CA 1.635 57.757 56.048 0.123 0.000 1.331 128 H CB 0.547 30.465 29.762 0.260 0.000 1.414 128 H HN 0.851 nan 8.280 nan 0.000 0.545 129 A N 0.196 123.024 122.820 0.013 0.000 2.589 129 A HA 0.524 4.844 4.320 0.000 0.000 0.296 129 A C -1.762 175.668 177.584 -0.256 0.000 1.062 129 A CA -0.583 51.411 52.037 -0.072 0.000 0.686 129 A CB 1.023 19.852 19.000 -0.284 0.000 1.282 129 A HN 0.043 nan 8.150 nan 0.000 0.404 130 F N 0.881 120.806 119.950 -0.041 0.000 2.540 130 F HA 0.601 5.128 4.527 0.000 0.000 0.317 130 F C 0.942 176.718 175.800 -0.040 0.000 1.104 130 F CA -0.303 57.681 58.000 -0.027 0.000 0.913 130 F CB 2.487 41.478 39.000 -0.014 0.000 1.170 130 F HN 0.580 nan 8.300 nan 0.000 0.450 131 S N 2.526 118.296 115.700 0.116 0.000 2.579 131 S HA 0.052 4.522 4.470 0.000 0.000 0.275 131 S C 1.509 176.155 174.600 0.078 0.000 1.345 131 S CA -0.468 57.767 58.200 0.058 0.000 1.031 131 S CB 0.845 64.062 63.200 0.029 0.000 0.892 131 S HN 0.745 nan 8.310 nan 0.000 0.529 132 K N 2.015 122.439 120.400 0.039 0.000 2.015 132 K HA -0.132 4.188 4.320 0.000 0.000 0.216 132 K C 2.333 178.952 176.600 0.032 0.000 1.052 132 K CA 2.371 58.675 56.287 0.028 0.000 0.937 132 K CB -1.114 31.394 32.500 0.013 0.000 0.719 132 K HN 0.668 nan 8.250 nan 0.000 0.446 133 S N -0.096 115.622 115.700 0.030 0.000 2.402 133 S HA -0.072 4.398 4.470 0.000 0.000 0.229 133 S C 2.005 176.634 174.600 0.048 0.000 1.021 133 S CA 1.341 59.558 58.200 0.029 0.000 0.974 133 S CB -0.196 63.016 63.200 0.020 0.000 0.800 133 S HN 0.402 nan 8.310 nan 0.000 0.484 134 A N 2.473 125.341 122.820 0.081 0.000 1.865 134 A HA 0.004 4.324 4.320 0.000 0.000 0.217 134 A C 2.242 179.917 177.584 0.152 0.000 1.191 134 A CA 1.590 53.711 52.037 0.141 0.000 0.623 134 A CB -1.072 18.055 19.000 0.211 0.000 0.826 134 A HN 0.528 nan 8.150 nan 0.000 0.444 135 L N -0.160 121.135 121.223 0.120 0.000 1.943 135 L HA -0.201 4.139 4.340 0.000 0.000 0.215 135 L C 2.522 179.379 176.870 -0.021 0.000 1.074 135 L CA 2.464 57.287 54.840 -0.028 0.000 0.759 135 L CB -1.563 40.451 42.059 -0.075 0.000 0.888 135 L HN 0.521 nan 8.230 nan 0.000 0.433 136 E N 0.085 120.280 120.200 -0.007 0.000 2.239 136 E HA -0.350 4.000 4.350 0.000 0.000 0.240 136 E C 1.978 178.576 176.600 -0.004 0.000 1.079 136 E CA 2.213 58.609 56.400 -0.007 0.000 0.991 136 E CB -0.472 29.230 29.700 0.003 0.000 0.863 136 E HN 0.519 nan 8.360 nan 0.000 0.491 137 K N 0.044 120.451 120.400 0.012 0.000 1.977 137 K HA -0.201 4.119 4.320 0.000 0.000 0.218 137 K C 2.348 178.955 176.600 0.011 0.000 1.051 137 K CA 1.990 58.285 56.287 0.014 0.000 0.953 137 K CB -0.545 31.970 32.500 0.025 0.000 0.727 137 K HN 0.127 nan 8.250 nan 0.000 0.445 138 L N 0.432 121.668 121.223 0.022 0.000 2.362 138 L HA 0.012 4.352 4.340 0.000 0.000 0.219 138 L C 1.480 178.340 176.870 -0.017 0.000 1.134 138 L CA 1.495 56.345 54.840 0.016 0.000 0.807 138 L CB -0.803 41.286 42.059 0.051 0.000 0.927 138 L HN -0.042 nan 8.230 nan 0.000 0.447 139 K N 1.174 121.552 120.400 -0.037 0.000 3.077 139 K HA 0.358 4.678 4.320 0.000 0.000 0.269 139 K C 0.005 176.585 176.600 -0.033 0.000 0.973 139 K CA 0.485 56.738 56.287 -0.057 0.000 1.162 139 K CB -0.401 32.057 32.500 -0.070 0.000 1.079 139 K HN 0.492 nan 8.250 nan 0.000 0.456 140 A N 0.241 123.048 122.820 -0.020 0.000 3.464 140 A HA 0.569 4.889 4.320 0.000 0.000 0.243 140 A C 0.100 177.680 177.584 -0.007 0.000 1.100 140 A CA 0.028 52.057 52.037 -0.013 0.000 0.957 140 A CB 0.433 19.428 19.000 -0.009 0.000 1.340 140 A HN 0.317 nan 8.150 nan 0.000 0.645 141 A N -1.279 121.536 122.820 -0.008 0.000 3.425 141 A HA 0.332 4.652 4.320 0.000 0.000 0.195 141 A C 1.167 178.752 177.584 0.002 0.000 1.923 141 A CA 0.739 52.775 52.037 -0.001 0.000 1.925 141 A CB -1.406 17.596 19.000 0.004 0.000 0.356 141 A HN 2.294 nan 8.150 nan 0.000 0.565 142 G N -0.807 107.992 108.800 -0.002 0.000 3.015 142 G HA2 0.710 4.670 3.960 0.000 0.000 0.281 142 G HA3 0.710 4.670 3.960 0.000 0.000 0.281 142 G C 0.316 175.205 174.900 -0.018 0.000 1.386 142 G CA 0.193 45.295 45.100 0.004 0.000 0.959 142 G HN 1.333 nan 8.290 nan 0.000 0.522 143 G N -1.634 107.161 108.800 -0.008 0.000 2.588 143 G HA2 0.515 4.475 3.960 0.000 0.000 0.281 143 G HA3 0.515 4.475 3.960 0.000 0.000 0.281 143 G C -0.317 174.525 174.900 -0.097 0.000 1.236 143 G CA -0.330 44.750 45.100 -0.033 0.000 0.969 143 G HN 0.523 nan 8.290 nan 0.000 0.504 144 E N -0.606 119.506 120.200 -0.147 0.000 3.918 144 E HA 0.171 4.521 4.350 0.000 0.000 0.183 144 E C -2.664 173.815 176.600 -0.202 0.000 1.021 144 E CA -0.970 55.209 56.400 -0.368 0.000 1.431 144 E CB 1.311 30.744 29.700 -0.446 0.000 1.140 144 E HN 0.234 nan 8.360 nan 0.000 0.435 145 P HA -0.057 nan 4.420 nan 0.000 0.261 145 P C -0.511 176.877 177.300 0.147 0.000 1.203 145 P CA 0.044 63.175 63.100 0.052 0.000 0.767 145 P CB 0.739 32.474 31.700 0.058 0.000 0.785 146 V N 6.324 126.297 119.914 0.099 0.000 2.406 146 V HA 0.125 4.245 4.120 0.000 0.000 0.272 146 V C 0.442 176.570 176.094 0.056 0.000 1.043 146 V CA -0.556 61.828 62.300 0.140 0.000 0.915 146 V CB 0.297 32.186 31.823 0.110 0.000 0.988 146 V HN 0.328 nan 8.190 nan 0.000 0.466 147 L N 6.336 127.550 121.223 -0.014 0.000 2.440 147 L HA 0.481 4.821 4.340 0.000 0.000 0.184 147 L C 0.216 177.095 176.870 0.016 0.000 1.111 147 L CA 0.226 54.990 54.840 -0.126 0.000 0.910 147 L CB -0.124 41.553 42.059 -0.636 0.000 1.455 147 L HN 0.742 nan 8.230 nan 0.000 0.523 148 L N -0.102 121.152 121.223 0.051 0.000 0.725 148 L HA -0.097 4.243 4.340 0.000 0.000 0.358 148 L C -0.612 176.303 176.870 0.074 0.000 1.005 148 L CA -0.136 54.782 54.840 0.131 0.000 1.217 148 L CB -0.243 41.894 42.059 0.131 0.000 0.279 148 L HN 0.769 nan 8.230 nan 0.000 0.181 149 E N 2.560 122.806 120.200 0.075 0.000 2.678 149 E HA 0.431 4.781 4.350 0.000 0.000 0.236 149 E C -0.261 176.366 176.600 0.045 0.000 1.190 149 E CA 0.370 56.799 56.400 0.048 0.000 0.507 149 E CB 0.770 30.490 29.700 0.033 0.000 0.976 149 E HN 1.595 nan 8.360 nan 0.000 0.456 150 A N 0.000 122.843 122.820 0.039 0.000 2.254 150 A HA 0.000 4.320 4.320 0.000 0.000 0.244 150 A CA 0.000 52.054 52.037 0.029 0.000 0.836 150 A CB 0.000 19.013 19.000 0.021 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486