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 3hm0_1_A DATA FIRST_RESID 13 DATA SEQUENCE NAFHDFQARV YVADTDFSGV VYHARYLEFF ERGRSEFLRD TGFNNTLLAS DATA SEQUENCE GVEGEKLFFV VRHMEINFSR PAQIDNLLTI KTRISRLQGA RFFMEQYILH DATA SEQUENCE GESMLVTAKV EIALINEEGK PRRLPK 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.478 175.510 -0.054 0.000 1.280 13 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 13 N CB 0.000 38.467 38.487 -0.033 0.000 1.341 14 A N 1.315 124.149 122.820 0.023 0.000 2.332 14 A HA 0.576 4.897 4.320 0.000 0.000 0.258 14 A C -0.383 177.267 177.584 0.109 0.000 1.087 14 A CA -0.008 52.058 52.037 0.049 0.000 0.802 14 A CB 0.110 19.165 19.000 0.092 0.000 1.042 14 A HN 0.423 nan 8.150 nan 0.000 0.489 15 F N 1.457 121.545 119.950 0.230 0.000 2.445 15 F HA 0.193 4.721 4.527 0.001 0.000 0.359 15 F C 1.194 177.206 175.800 0.353 0.000 1.101 15 F CA 0.436 58.611 58.000 0.292 0.000 1.177 15 F CB 0.366 39.496 39.000 0.216 0.000 1.110 15 F HN 0.497 nan 8.300 nan 0.000 0.522 16 H N 2.831 122.166 119.070 0.442 0.000 2.764 16 H HA 0.095 4.652 4.556 0.000 0.000 0.341 16 H C -0.778 174.746 175.328 0.328 0.000 1.072 16 H CA -0.382 55.863 56.048 0.329 0.000 1.444 16 H CB 0.889 30.854 29.762 0.338 0.000 1.458 16 H HN 0.458 nan 8.280 nan 0.000 0.572 17 D N 2.510 123.110 120.400 0.334 0.000 2.217 17 D HA 0.248 4.888 4.640 0.000 0.000 0.243 17 D C -0.988 175.520 176.300 0.347 0.000 1.054 17 D CA -0.177 53.988 54.000 0.275 0.000 0.838 17 D CB 1.091 41.987 40.800 0.160 0.000 1.162 17 D HN 0.264 nan 8.370 nan 0.000 0.472 18 F N 1.443 121.476 119.950 0.138 0.000 2.581 18 F HA 0.310 4.837 4.527 0.000 0.000 0.311 18 F C -0.933 174.912 175.800 0.074 0.000 1.113 18 F CA -0.596 57.473 58.000 0.116 0.000 0.935 18 F CB 1.557 40.649 39.000 0.152 0.000 1.232 18 F HN 0.127 nan 8.300 nan 0.000 0.445 19 Q N 3.845 123.248 119.800 -0.663 0.000 2.274 19 Q HA 0.849 5.189 4.340 0.000 0.000 0.260 19 Q C -1.203 174.500 176.000 -0.496 0.000 0.974 19 Q CA -1.194 54.347 55.803 -0.436 0.000 0.876 19 Q CB 2.302 30.857 28.738 -0.305 0.000 1.297 19 Q HN 0.745 nan 8.270 nan 0.000 0.446 20 A N 1.841 124.509 122.820 -0.254 0.000 2.549 20 A HA 0.666 4.986 4.320 0.000 0.000 0.297 20 A C -1.272 176.184 177.584 -0.212 0.000 1.061 20 A CA -0.724 51.231 52.037 -0.136 0.000 0.690 20 A CB 1.704 20.743 19.000 0.065 0.000 1.287 20 A HN 0.653 nan 8.150 nan 0.000 0.402 21 R N 0.529 120.943 120.500 -0.143 0.000 2.500 21 R HA 0.617 4.958 4.340 0.000 0.000 0.277 21 R C -1.071 174.979 176.300 -0.416 0.000 1.026 21 R CA -0.166 55.728 56.100 -0.344 0.000 1.058 21 R CB 1.149 31.166 30.300 -0.472 0.000 1.078 21 R HN 0.494 nan 8.270 nan 0.000 0.509 22 V N 5.313 124.958 119.914 -0.448 0.000 2.407 22 V HA 0.348 4.468 4.120 0.000 0.000 0.278 22 V C -0.699 175.161 176.094 -0.389 0.000 1.037 22 V CA -0.253 61.902 62.300 -0.241 0.000 0.900 22 V CB 0.678 32.408 31.823 -0.154 0.000 0.983 22 V HN 0.646 nan 8.190 nan 0.000 0.459 23 Y N 2.381 122.727 120.300 0.077 0.000 2.654 23 Y HA 0.420 4.970 4.550 0.000 0.000 0.327 23 Y C 1.246 177.166 175.900 0.033 0.000 1.122 23 Y CA -0.739 57.388 58.100 0.045 0.000 1.227 23 Y CB 1.136 39.625 38.460 0.047 0.000 1.370 23 Y HN 0.250 nan 8.280 nan 0.000 0.528 24 V N 0.466 120.502 119.914 0.203 0.000 2.392 24 V HA -0.350 3.771 4.120 0.000 0.000 0.249 24 V C 2.133 178.276 176.094 0.081 0.000 1.059 24 V CA 2.369 64.732 62.300 0.105 0.000 1.051 24 V CB -1.338 30.531 31.823 0.075 0.000 0.658 24 V HN 0.953 nan 8.190 nan 0.000 0.455 25 A N -0.308 122.566 122.820 0.090 0.000 1.986 25 A HA -0.274 4.046 4.320 0.000 0.000 0.220 25 A C 1.935 179.538 177.584 0.032 0.000 1.171 25 A CA 2.061 54.122 52.037 0.040 0.000 0.640 25 A CB -0.500 18.517 19.000 0.029 0.000 0.811 25 A HN 0.595 nan 8.150 nan 0.000 0.451 26 D N -0.494 119.953 120.400 0.078 0.000 2.347 26 D HA 0.001 4.641 4.640 0.000 0.000 0.213 26 D C 1.051 177.383 176.300 0.053 0.000 0.985 26 D CA 1.175 55.207 54.000 0.054 0.000 0.879 26 D CB -0.069 40.822 40.800 0.151 0.000 0.919 26 D HN 0.615 nan 8.370 nan 0.000 0.526 27 T N -0.489 114.101 114.554 0.059 0.000 2.927 27 T HA 0.421 4.772 4.350 0.000 0.000 0.281 27 T C -0.250 174.501 174.700 0.085 0.000 0.998 27 T CA -0.872 61.272 62.100 0.074 0.000 1.019 27 T CB 2.473 71.378 68.868 0.062 0.000 1.061 27 T HN -0.100 nan 8.240 nan 0.000 0.518 28 D N -0.326 120.160 120.400 0.143 0.000 2.654 28 D HA 0.265 4.905 4.640 0.000 0.000 0.255 28 D C 1.009 177.469 176.300 0.267 0.000 1.101 28 D CA -1.452 52.657 54.000 0.183 0.000 1.116 28 D CB 0.170 41.142 40.800 0.286 0.000 1.348 28 D HN 0.614 nan 8.370 nan 0.000 0.609 29 F N -0.644 119.311 119.950 0.009 0.000 2.494 29 F HA -0.054 4.473 4.527 -0.000 0.000 0.298 29 F C 1.467 177.280 175.800 0.022 0.000 1.106 29 F CA 0.667 58.672 58.000 0.009 0.000 1.452 29 F CB -0.159 38.840 39.000 -0.002 0.000 1.085 29 F HN 0.214 nan 8.300 nan 0.000 0.569 30 S N -0.100 115.601 115.700 0.003 0.000 2.603 30 S HA 0.379 4.849 4.470 0.000 0.000 0.220 30 S C 1.578 176.148 174.600 -0.051 0.000 0.967 30 S CA 0.329 58.422 58.200 -0.177 0.000 0.920 30 S CB -0.151 62.997 63.200 -0.087 0.000 0.773 30 S HN 0.915 nan 8.310 nan 0.000 0.529 31 G N -0.135 108.675 108.800 0.018 0.000 2.195 31 G HA2 -0.213 3.747 3.960 0.000 0.000 0.224 31 G HA3 -0.213 3.747 3.960 0.000 0.000 0.224 31 G C 0.166 175.088 174.900 0.037 0.000 0.990 31 G CA 0.261 45.373 45.100 0.019 0.000 0.639 31 G HN 1.629 nan 8.290 nan 0.000 0.514 32 V N -3.114 116.839 119.914 0.065 0.000 3.105 32 V HA 0.887 5.007 4.120 0.000 0.000 0.311 32 V C 0.771 176.918 176.094 0.087 0.000 1.287 32 V CA -0.892 61.450 62.300 0.070 0.000 1.066 32 V CB 1.430 33.303 31.823 0.083 0.000 1.105 32 V HN 0.660 nan 8.190 nan 0.000 0.462 33 V N 1.717 121.668 119.914 0.062 0.000 2.540 33 V HA 0.084 4.204 4.120 0.000 0.000 0.297 33 V C 0.132 176.229 176.094 0.005 0.000 1.024 33 V CA 0.291 62.568 62.300 -0.039 0.000 1.105 33 V CB -0.104 31.544 31.823 -0.292 0.000 0.938 33 V HN 0.844 nan 8.190 nan 0.000 0.482 34 Y N 6.300 126.547 120.300 -0.089 0.000 2.578 34 Y HA -0.000 4.550 4.550 0.000 0.000 0.339 34 Y C 1.885 177.750 175.900 -0.058 0.000 1.231 34 Y CA -0.165 57.917 58.100 -0.030 0.000 1.461 34 Y CB 0.434 38.859 38.460 -0.060 0.000 1.323 34 Y HN 0.826 nan 8.280 nan 0.000 0.590 35 H N 3.566 122.228 119.070 -0.681 0.000 2.387 35 H HA -0.101 4.455 4.556 0.000 0.000 0.299 35 H C 1.569 176.783 175.328 -0.190 0.000 1.090 35 H CA 1.499 57.316 56.048 -0.384 0.000 1.332 35 H CB -0.774 28.548 29.762 -0.734 0.000 1.386 35 H HN 0.665 nan 8.280 nan 0.000 0.516 36 A N 1.969 124.036 122.820 -1.254 0.000 2.066 36 A HA -0.051 4.269 4.320 0.000 0.000 0.218 36 A C 2.425 179.900 177.584 -0.183 0.000 1.157 36 A CA 0.491 52.197 52.037 -0.553 0.000 0.670 36 A CB -0.286 18.437 19.000 -0.462 0.000 0.804 36 A HN 0.260 nan 8.150 nan 0.000 0.453 37 R N -1.187 119.197 120.500 -0.193 0.000 2.148 37 R HA -0.102 4.238 4.340 0.000 0.000 0.227 37 R C 1.586 177.716 176.300 -0.284 0.000 1.103 37 R CA 1.134 57.080 56.100 -0.257 0.000 0.983 37 R CB -0.842 29.292 30.300 -0.276 0.000 0.874 37 R HN 0.682 nan 8.270 nan 0.000 0.451 38 Y N 1.046 121.375 120.300 0.049 0.000 2.256 38 Y HA -0.178 4.372 4.550 0.000 0.000 0.288 38 Y C 2.203 178.109 175.900 0.010 0.000 1.155 38 Y CA 0.894 59.052 58.100 0.096 0.000 1.203 38 Y CB -0.551 37.998 38.460 0.149 0.000 0.980 38 Y HN -0.093 nan 8.280 nan 0.000 0.530 39 L N -0.157 121.223 121.223 0.261 0.000 2.201 39 L HA -0.154 4.186 4.340 0.000 0.000 0.212 39 L C 2.130 179.084 176.870 0.140 0.000 1.105 39 L CA 1.503 56.513 54.840 0.282 0.000 0.775 39 L CB -0.640 41.531 42.059 0.186 0.000 0.913 39 L HN 0.222 nan 8.230 nan 0.000 0.440 40 E N -1.043 119.134 120.200 -0.038 0.000 2.072 40 E HA -0.184 4.166 4.350 0.000 0.000 0.191 40 E C 2.161 178.729 176.600 -0.053 0.000 0.985 40 E CA 1.072 57.401 56.400 -0.119 0.000 0.801 40 E CB -0.156 29.367 29.700 -0.295 0.000 0.750 40 E HN 0.341 nan 8.360 nan 0.000 0.452 41 F N 0.126 120.096 119.950 0.033 0.000 2.134 41 F HA -0.155 4.372 4.527 0.000 0.000 0.299 41 F C 2.055 177.886 175.800 0.052 0.000 1.097 41 F CA 0.887 58.897 58.000 0.016 0.000 1.264 41 F CB -0.701 38.254 39.000 -0.075 0.000 1.001 41 F HN -0.006 nan 8.300 nan 0.000 0.479 42 F N 0.489 120.600 119.950 0.269 0.000 2.126 42 F HA -0.176 4.351 4.527 0.000 0.000 0.299 42 F C 2.548 178.402 175.800 0.090 0.000 1.096 42 F CA 1.414 59.500 58.000 0.143 0.000 1.255 42 F CB -1.057 37.983 39.000 0.066 0.000 0.997 42 F HN 0.059 nan 8.300 nan 0.000 0.479 43 E N 0.539 120.897 120.200 0.263 0.000 2.085 43 E HA -0.225 4.125 4.350 0.000 0.000 0.194 43 E C 2.402 179.077 176.600 0.125 0.000 0.994 43 E CA 1.181 57.669 56.400 0.146 0.000 0.801 43 E CB -0.047 29.713 29.700 0.100 0.000 0.743 43 E HN 0.385 nan 8.360 nan 0.000 0.453 44 R N -0.488 120.103 120.500 0.152 0.000 2.091 44 R HA -0.143 4.198 4.340 0.000 0.000 0.238 44 R C 2.528 178.842 176.300 0.023 0.000 1.136 44 R CA 1.198 57.361 56.100 0.104 0.000 0.959 44 R CB -0.618 29.837 30.300 0.258 0.000 0.856 44 R HN 0.225 nan 8.270 nan 0.000 0.437 45 G N 1.200 110.101 108.800 0.167 0.000 2.421 45 G HA2 -0.268 3.692 3.960 0.000 0.000 0.216 45 G HA3 -0.268 3.692 3.960 0.000 0.000 0.216 45 G C 1.424 176.407 174.900 0.138 0.000 1.171 45 G CA 0.535 45.748 45.100 0.189 0.000 0.775 45 G HN 0.259 nan 8.290 nan 0.000 0.543 46 R N 0.337 120.902 120.500 0.107 0.000 2.073 46 R HA -0.015 4.325 4.340 0.000 0.000 0.234 46 R C 2.979 179.331 176.300 0.087 0.000 1.134 46 R CA 1.424 57.555 56.100 0.051 0.000 0.952 46 R CB -0.640 29.651 30.300 -0.015 0.000 0.850 46 R HN 0.282 nan 8.270 nan 0.000 0.433 47 S N 0.911 116.649 115.700 0.063 0.000 2.383 47 S HA -0.116 4.354 4.470 0.000 0.000 0.229 47 S C 1.677 176.296 174.600 0.031 0.000 1.030 47 S CA 1.187 59.425 58.200 0.064 0.000 1.002 47 S CB -0.088 63.138 63.200 0.043 0.000 0.829 47 S HN 0.292 nan 8.310 nan 0.000 0.467 48 E N 0.166 120.335 120.200 -0.052 0.000 2.216 48 E HA 0.025 4.375 4.350 0.000 0.000 0.192 48 E C 1.624 178.261 176.600 0.061 0.000 0.988 48 E CA 0.307 56.634 56.400 -0.122 0.000 0.834 48 E CB -0.287 29.122 29.700 -0.486 0.000 0.772 48 E HN 0.585 nan 8.360 nan 0.000 0.479 49 F N 1.497 121.433 119.950 -0.022 0.000 2.075 49 F HA -0.170 4.357 4.527 0.000 0.000 0.297 49 F C 2.155 177.936 175.800 -0.031 0.000 1.113 49 F CA 1.218 59.195 58.000 -0.037 0.000 1.218 49 F CB -0.151 38.769 39.000 -0.133 0.000 0.984 49 F HN -0.089 nan 8.300 nan 0.000 0.472 50 L N 0.239 121.620 121.223 0.262 0.000 2.042 50 L HA -0.233 4.108 4.340 0.000 0.000 0.210 50 L C 2.615 179.534 176.870 0.081 0.000 1.076 50 L CA 1.867 56.816 54.840 0.182 0.000 0.749 50 L CB -0.756 41.434 42.059 0.219 0.000 0.893 50 L HN 0.161 nan 8.230 nan 0.000 0.432 51 R N 0.030 120.565 120.500 0.059 0.000 2.115 51 R HA -0.142 4.198 4.340 0.000 0.000 0.226 51 R C 1.583 177.885 176.300 0.004 0.000 1.100 51 R CA 1.274 57.392 56.100 0.030 0.000 0.980 51 R CB -0.156 30.158 30.300 0.024 0.000 0.875 51 R HN 0.238 nan 8.270 nan 0.000 0.445 52 D N -0.098 120.293 120.400 -0.014 0.000 2.351 52 D HA -0.112 4.528 4.640 0.000 0.000 0.216 52 D C 1.469 177.734 176.300 -0.059 0.000 0.968 52 D CA 1.753 55.736 54.000 -0.028 0.000 0.899 52 D CB 0.346 41.143 40.800 -0.004 0.000 0.907 52 D HN 0.561 nan 8.370 nan 0.000 0.514 53 T N -5.215 109.297 114.554 -0.070 0.000 3.098 53 T HA 0.401 4.751 4.350 0.000 0.000 0.246 53 T C 1.550 176.234 174.700 -0.026 0.000 0.983 53 T CA 0.878 62.938 62.100 -0.067 0.000 1.094 53 T CB 1.255 70.062 68.868 -0.101 0.000 1.035 53 T HN 0.117 nan 8.240 nan 0.000 0.456 54 G N 0.424 109.221 108.800 -0.005 0.000 3.859 54 G HA2 0.220 4.180 3.960 0.000 0.000 0.198 54 G HA3 0.220 4.180 3.960 0.000 0.000 0.198 54 G C 0.286 175.197 174.900 0.018 0.000 0.972 54 G CA 0.080 45.182 45.100 0.005 0.000 0.882 54 G HN 0.957 nan 8.290 nan 0.000 0.364 55 F N 4.027 123.999 119.950 0.036 0.000 2.605 55 F HA 0.635 5.163 4.527 0.000 0.000 0.352 55 F C 0.752 176.595 175.800 0.073 0.000 1.236 55 F CA -0.382 57.642 58.000 0.040 0.000 1.267 55 F CB -1.139 37.885 39.000 0.039 0.000 1.632 55 F HN 0.477 nan 8.300 nan 0.000 0.639 56 N N 0.676 119.406 118.700 0.050 0.000 2.263 56 N HA -0.008 4.732 4.740 0.000 0.000 0.239 56 N C 0.626 176.167 175.510 0.053 0.000 1.317 56 N CA 0.129 53.219 53.050 0.068 0.000 0.909 56 N CB 0.373 38.889 38.487 0.048 0.000 1.171 56 N HN 0.345 nan 8.380 nan 0.000 0.492 57 N N -0.790 117.956 118.700 0.076 0.000 2.244 57 N HA -0.079 4.661 4.740 0.000 0.000 0.183 57 N C 1.018 176.525 175.510 -0.006 0.000 1.016 57 N CA 1.384 54.469 53.050 0.060 0.000 0.866 57 N CB -0.528 38.035 38.487 0.126 0.000 0.980 57 N HN 0.663 nan 8.380 nan 0.000 0.430 58 T N 1.504 116.062 114.554 0.006 0.000 2.821 58 T HA -0.062 4.288 4.350 0.000 0.000 0.267 58 T C 2.075 176.743 174.700 -0.053 0.000 1.046 58 T CA 0.442 62.534 62.100 -0.013 0.000 1.139 58 T CB -0.206 68.666 68.868 0.006 0.000 0.871 58 T HN 0.046 nan 8.240 nan 0.000 0.454 59 L N 0.768 121.961 121.223 -0.050 0.000 2.005 59 L HA 0.057 4.398 4.340 0.000 0.000 0.207 59 L C 2.258 179.056 176.870 -0.120 0.000 1.072 59 L CA 1.478 56.279 54.840 -0.066 0.000 0.744 59 L CB -0.552 41.481 42.059 -0.043 0.000 0.895 59 L HN 0.213 nan 8.230 nan 0.000 0.433 60 L N -0.858 120.268 121.223 -0.162 0.000 2.079 60 L HA -0.217 4.123 4.340 0.000 0.000 0.210 60 L C 2.527 179.170 176.870 -0.379 0.000 1.081 60 L CA 1.297 55.975 54.840 -0.270 0.000 0.752 60 L CB -0.901 40.944 42.059 -0.356 0.000 0.896 60 L HN 0.336 nan 8.230 nan 0.000 0.433 61 A N -0.328 122.265 122.820 -0.379 0.000 2.119 61 A HA -0.101 4.219 4.320 0.000 0.000 0.216 61 A C 2.480 179.912 177.584 -0.254 0.000 1.152 61 A CA 1.180 52.922 52.037 -0.492 0.000 0.708 61 A CB -0.441 18.380 19.000 -0.298 0.000 0.805 61 A HN 0.500 nan 8.150 nan 0.000 0.460 62 S N -1.553 114.050 115.700 -0.162 0.000 2.383 62 S HA 0.252 4.722 4.470 0.000 0.000 0.227 62 S C 1.632 176.181 174.600 -0.085 0.000 1.026 62 S CA 1.547 59.692 58.200 -0.090 0.000 0.981 62 S CB -0.415 62.746 63.200 -0.065 0.000 0.818 62 S HN 1.779 nan 8.310 nan 0.000 0.472 63 G N -0.285 108.448 108.800 -0.112 0.000 2.211 63 G HA2 -0.258 3.702 3.960 0.000 0.000 0.201 63 G HA3 -0.258 3.702 3.960 0.000 0.000 0.201 63 G C 0.742 175.600 174.900 -0.071 0.000 0.997 63 G CA 0.278 45.326 45.100 -0.086 0.000 0.652 63 G HN 0.782 nan 8.290 nan 0.000 0.500 64 V N 1.193 121.064 119.914 -0.071 0.000 2.453 64 V HA -0.126 3.994 4.120 0.000 0.000 0.252 64 V C 2.366 178.428 176.094 -0.053 0.000 1.068 64 V CA 2.983 65.250 62.300 -0.054 0.000 1.070 64 V CB -0.080 31.712 31.823 -0.052 0.000 0.664 64 V HN 0.491 nan 8.190 nan 0.000 0.461 65 E N -0.617 119.543 120.200 -0.068 0.000 2.511 65 E HA 0.138 4.488 4.350 0.000 0.000 0.196 65 E C 1.656 178.227 176.600 -0.050 0.000 1.066 65 E CA 0.893 57.257 56.400 -0.061 0.000 0.871 65 E CB 0.264 29.917 29.700 -0.080 0.000 0.863 65 E HN 0.776 nan 8.360 nan 0.000 0.520 66 G N 1.354 110.125 108.800 -0.048 0.000 2.436 66 G HA2 -0.205 3.756 3.960 0.000 0.000 0.204 66 G HA3 -0.205 3.756 3.960 0.000 0.000 0.204 66 G C 0.118 174.996 174.900 -0.038 0.000 1.026 66 G CA 0.055 45.133 45.100 -0.036 0.000 0.658 66 G HN 0.374 nan 8.290 nan 0.000 0.499 67 E N 0.216 120.385 120.200 -0.052 0.000 2.433 67 E HA 0.706 5.056 4.350 0.000 0.000 0.273 67 E C -0.916 175.623 176.600 -0.100 0.000 0.950 67 E CA -1.267 55.101 56.400 -0.054 0.000 0.796 67 E CB 1.513 31.193 29.700 -0.034 0.000 1.330 67 E HN 0.211 nan 8.360 nan 0.000 0.455 68 K N 1.062 121.398 120.400 -0.108 0.000 2.270 68 K HA 0.398 4.718 4.320 0.000 0.000 0.276 68 K C -0.579 175.823 176.600 -0.331 0.000 1.023 68 K CA -0.125 56.020 56.287 -0.237 0.000 0.955 68 K CB 0.497 32.894 32.500 -0.171 0.000 0.975 68 K HN 0.340 nan 8.250 nan 0.000 0.471 69 L N 3.248 124.106 121.223 -0.607 0.000 2.422 69 L HA 0.547 4.887 4.340 0.000 0.000 0.264 69 L C -1.141 175.261 176.870 -0.779 0.000 0.984 69 L CA -0.874 53.670 54.840 -0.494 0.000 0.819 69 L CB 1.231 43.095 42.059 -0.325 0.000 1.330 69 L HN 0.507 nan 8.230 nan 0.000 0.410 70 F N 0.861 120.715 119.950 -0.161 0.000 2.578 70 F HA 0.519 5.047 4.527 0.001 0.000 0.311 70 F C -0.175 175.545 175.800 -0.133 0.000 1.094 70 F CA -0.582 57.334 58.000 -0.140 0.000 0.923 70 F CB 1.603 40.580 39.000 -0.039 0.000 1.230 70 F HN 0.075 nan 8.300 nan 0.000 0.450 71 F N 1.695 121.768 119.950 0.205 0.000 2.496 71 F HA 0.527 5.054 4.527 0.000 0.000 0.344 71 F C 0.242 176.093 175.800 0.084 0.000 1.155 71 F CA -0.654 57.423 58.000 0.128 0.000 1.302 71 F CB 0.637 39.712 39.000 0.124 0.000 1.159 71 F HN 0.022 nan 8.300 nan 0.000 0.595 72 V N 2.627 122.685 119.914 0.240 0.000 2.733 72 V HA 0.267 4.387 4.120 0.000 0.000 0.306 72 V C -0.818 175.262 176.094 -0.023 0.000 1.084 72 V CA -1.121 61.229 62.300 0.084 0.000 0.905 72 V CB 1.914 33.768 31.823 0.053 0.000 1.010 72 V HN 0.452 nan 8.190 nan 0.000 0.424 73 V N 5.602 125.485 119.914 -0.051 0.000 2.479 73 V HA 0.257 4.377 4.120 0.000 0.000 0.281 73 V C 1.273 177.313 176.094 -0.091 0.000 1.031 73 V CA -0.036 62.197 62.300 -0.113 0.000 1.038 73 V CB 0.725 32.488 31.823 -0.099 0.000 0.981 73 V HN 0.826 nan 8.190 nan 0.000 0.478 74 R N 1.965 122.392 120.500 -0.121 0.000 2.123 74 R HA 0.178 4.518 4.340 0.000 0.000 0.209 74 R C 0.497 176.799 176.300 0.003 0.000 1.078 74 R CA 0.625 56.684 56.100 -0.068 0.000 1.028 74 R CB 0.154 30.391 30.300 -0.104 0.000 0.939 74 R HN 0.919 nan 8.270 nan 0.000 0.463 75 H N -1.107 117.881 119.070 -0.137 0.000 2.930 75 H HA 0.566 5.122 4.556 0.000 0.000 0.371 75 H C -1.456 173.802 175.328 -0.117 0.000 1.169 75 H CA -0.583 55.408 56.048 -0.095 0.000 1.157 75 H CB 1.796 31.522 29.762 -0.060 0.000 1.789 75 H HN -0.107 nan 8.280 nan 0.000 0.547 76 M N 3.308 122.443 119.600 -0.775 0.000 2.371 76 M HA 0.352 4.832 4.480 0.000 0.000 0.287 76 M C -1.865 174.051 176.300 -0.640 0.000 1.149 76 M CA -0.463 54.500 55.300 -0.561 0.000 0.929 76 M CB 2.235 34.654 32.600 -0.301 0.000 1.683 76 M HN 0.725 nan 8.290 nan 0.000 0.470 77 E N 4.417 124.378 120.200 -0.398 0.000 2.165 77 E HA 0.505 4.855 4.350 0.000 0.000 0.266 77 E C -1.700 174.757 176.600 -0.238 0.000 0.889 77 E CA -0.546 55.717 56.400 -0.230 0.000 0.756 77 E CB 1.805 31.461 29.700 -0.074 0.000 1.131 77 E HN 0.552 nan 8.360 nan 0.000 0.411 78 I N 2.723 123.167 120.570 -0.210 0.000 2.509 78 I HA 0.261 4.432 4.170 0.000 0.000 0.293 78 I C -0.139 175.770 176.117 -0.347 0.000 1.020 78 I CA -0.783 60.307 61.300 -0.351 0.000 1.088 78 I CB 1.499 39.219 38.000 -0.467 0.000 1.267 78 I HN 0.237 nan 8.210 nan 0.000 0.430 79 N N 4.755 123.221 118.700 -0.391 0.000 2.446 79 N HA 0.478 5.218 4.740 0.000 0.000 0.265 79 N C -1.573 173.718 175.510 -0.366 0.000 0.975 79 N CA -0.447 52.454 53.050 -0.248 0.000 0.928 79 N CB 0.620 39.043 38.487 -0.108 0.000 1.160 79 N HN 0.336 nan 8.380 nan 0.000 0.495 80 F N 2.313 122.241 119.950 -0.036 0.000 2.309 80 F HA 0.301 4.828 4.527 0.001 0.000 0.366 80 F C 1.447 177.215 175.800 -0.053 0.000 1.104 80 F CA -0.465 57.486 58.000 -0.081 0.000 1.179 80 F CB 0.799 39.766 39.000 -0.055 0.000 1.437 80 F HN 0.456 nan 8.300 nan 0.000 0.528 81 S N 1.697 117.430 115.700 0.054 0.000 2.371 81 S HA 0.206 4.676 4.470 0.000 0.000 0.219 81 S C 0.793 175.425 174.600 0.052 0.000 1.040 81 S CA 0.397 58.625 58.200 0.047 0.000 0.958 81 S CB 0.190 63.403 63.200 0.022 0.000 0.860 81 S HN 0.453 nan 8.310 nan 0.000 0.487 82 R N 0.818 121.343 120.500 0.042 0.000 2.771 82 R HA 0.453 4.794 4.340 0.000 0.000 0.274 82 R C -3.145 173.202 176.300 0.078 0.000 0.987 82 R CA -1.970 54.163 56.100 0.054 0.000 0.908 82 R CB 1.878 32.205 30.300 0.045 0.000 1.213 82 R HN 0.137 nan 8.270 nan 0.000 0.468 83 P HA 0.297 nan 4.420 nan 0.000 0.290 83 P C -1.309 176.083 177.300 0.153 0.000 1.275 83 P CA -0.566 62.636 63.100 0.171 0.000 0.841 83 P CB 1.575 33.353 31.700 0.130 0.000 1.042 84 A N 3.102 126.065 122.820 0.238 0.000 2.310 84 A HA 0.440 4.760 4.320 0.000 0.000 0.299 84 A C 0.191 177.779 177.584 0.007 0.000 1.147 84 A CA -0.418 51.669 52.037 0.082 0.000 0.818 84 A CB 0.253 19.318 19.000 0.108 0.000 1.096 84 A HN 0.484 nan 8.150 nan 0.000 0.495 85 Q N 0.679 120.420 119.800 -0.098 0.000 2.204 85 Q HA 0.351 4.691 4.340 0.000 0.000 0.254 85 Q C -0.310 175.624 176.000 -0.110 0.000 0.981 85 Q CA -1.023 54.730 55.803 -0.084 0.000 0.897 85 Q CB 1.678 30.357 28.738 -0.097 0.000 1.273 85 Q HN 0.709 nan 8.270 nan 0.000 0.464 86 I N 2.091 122.619 120.570 -0.069 0.000 2.845 86 I HA -0.202 3.968 4.170 0.000 0.000 0.296 86 I C 0.570 176.616 176.117 -0.119 0.000 1.216 86 I CA 1.365 62.622 61.300 -0.072 0.000 1.438 86 I CB -0.124 37.857 38.000 -0.031 0.000 1.342 86 I HN 0.702 nan 8.210 nan 0.000 0.577 87 D N 3.206 123.506 120.400 -0.166 0.000 2.946 87 D HA -0.282 4.358 4.640 0.000 0.000 0.202 87 D C 0.258 176.428 176.300 -0.217 0.000 1.068 87 D CA 1.298 55.178 54.000 -0.199 0.000 1.011 87 D CB -1.487 39.242 40.800 -0.117 0.000 1.105 87 D HN 0.852 nan 8.370 nan 0.000 0.425 88 N N -0.008 118.536 118.700 -0.261 0.000 2.395 88 N HA 0.127 4.868 4.740 0.000 0.000 0.246 88 N C -0.210 175.150 175.510 -0.250 0.000 1.246 88 N CA -0.218 52.619 53.050 -0.355 0.000 0.879 88 N CB 0.387 38.536 38.487 -0.563 0.000 1.098 88 N HN 0.083 nan 8.380 nan 0.000 0.444 89 L N 4.105 125.265 121.223 -0.106 0.000 2.257 89 L HA 0.379 4.720 4.340 0.000 0.000 0.290 89 L C -0.973 175.884 176.870 -0.022 0.000 1.044 89 L CA -0.164 54.630 54.840 -0.076 0.000 0.810 89 L CB 0.609 42.651 42.059 -0.029 0.000 1.193 89 L HN 0.379 nan 8.230 nan 0.000 0.425 90 L N 4.420 125.550 121.223 -0.154 0.000 2.325 90 L HA 0.527 4.867 4.340 0.000 0.000 0.279 90 L C 0.113 176.913 176.870 -0.117 0.000 1.054 90 L CA -0.540 54.208 54.840 -0.153 0.000 0.804 90 L CB 1.546 43.395 42.059 -0.350 0.000 1.200 90 L HN 0.530 nan 8.230 nan 0.000 0.436 91 T N 3.831 118.351 114.554 -0.056 0.000 2.758 91 T HA 0.579 4.929 4.350 0.000 0.000 0.285 91 T C -0.120 174.593 174.700 0.022 0.000 0.981 91 T CA -0.243 61.845 62.100 -0.020 0.000 0.965 91 T CB 0.896 69.757 68.868 -0.012 0.000 0.927 91 T HN 0.259 nan 8.240 nan 0.000 0.448 92 I N 3.524 124.150 120.570 0.095 0.000 2.362 92 I HA 0.386 4.556 4.170 0.000 0.000 0.289 92 I C 0.099 176.355 176.117 0.231 0.000 0.994 92 I CA -0.767 60.635 61.300 0.170 0.000 1.158 92 I CB 1.296 39.443 38.000 0.245 0.000 1.315 92 I HN 0.311 nan 8.210 nan 0.000 0.451 93 K N 4.876 125.400 120.400 0.207 0.000 2.274 93 K HA 0.671 4.991 4.320 0.000 0.000 0.262 93 K C -0.889 175.896 176.600 0.307 0.000 0.961 93 K CA -0.561 55.843 56.287 0.194 0.000 0.833 93 K CB 2.004 34.428 32.500 -0.128 0.000 1.102 93 K HN 0.474 nan 8.250 nan 0.000 0.436 94 T N 2.910 117.759 114.554 0.493 0.000 2.916 94 T HA 0.504 4.854 4.350 0.000 0.000 0.298 94 T C -1.086 173.892 174.700 0.462 0.000 1.031 94 T CA -1.061 61.280 62.100 0.401 0.000 0.993 94 T CB 1.255 70.270 68.868 0.245 0.000 1.045 94 T HN 0.751 nan 8.240 nan 0.000 0.454 95 R N 1.710 122.345 120.500 0.225 0.000 2.680 95 R HA 0.683 5.023 4.340 0.000 0.000 0.269 95 R C -1.454 174.715 176.300 -0.219 0.000 1.026 95 R CA -1.009 55.077 56.100 -0.022 0.000 0.889 95 R CB 1.058 31.293 30.300 -0.108 0.000 1.241 95 R HN 0.481 nan 8.270 nan 0.000 0.463 96 I N 2.158 122.547 120.570 -0.301 0.000 2.575 96 I HA 0.035 4.205 4.170 0.000 0.000 0.285 96 I C 1.005 177.109 176.117 -0.021 0.000 1.085 96 I CA 0.171 61.387 61.300 -0.141 0.000 1.403 96 I CB 1.756 39.687 38.000 -0.115 0.000 1.409 96 I HN 1.005 nan 8.210 nan 0.000 0.557 97 S N 5.282 121.009 115.700 0.045 0.000 2.589 97 S HA 0.289 4.760 4.470 0.000 0.000 0.235 97 S C 0.490 175.121 174.600 0.051 0.000 1.051 97 S CA -0.479 57.743 58.200 0.035 0.000 0.978 97 S CB 0.490 63.712 63.200 0.037 0.000 0.929 97 S HN 0.697 nan 8.310 nan 0.000 0.523 98 R N 0.019 120.602 120.500 0.139 0.000 2.515 98 R HA 0.589 4.929 4.340 0.000 0.000 0.278 98 R C -2.326 174.154 176.300 0.301 0.000 1.107 98 R CA -0.601 55.584 56.100 0.141 0.000 0.945 98 R CB 1.380 31.654 30.300 -0.043 0.000 1.219 98 R HN 0.249 nan 8.270 nan 0.000 0.434 99 L N 2.272 123.615 121.223 0.201 0.000 2.352 99 L HA 0.490 4.830 4.340 0.000 0.000 0.269 99 L C -0.163 176.829 176.870 0.203 0.000 1.034 99 L CA 0.274 55.243 54.840 0.216 0.000 0.806 99 L CB 1.720 43.847 42.059 0.113 0.000 1.244 99 L HN 0.815 nan 8.230 nan 0.000 0.447 100 Q N 1.687 121.614 119.800 0.211 0.000 1.906 100 Q HA 0.229 4.570 4.340 0.000 0.000 0.199 100 Q C 0.813 176.893 176.000 0.133 0.000 0.816 100 Q CA 0.481 56.385 55.803 0.169 0.000 0.951 100 Q CB 0.766 29.639 28.738 0.226 0.000 1.246 100 Q HN 1.087 nan 8.270 nan 0.000 0.407 101 G N 0.847 109.722 108.800 0.125 0.000 2.353 101 G HA2 -0.422 3.538 3.960 0.000 0.000 0.258 101 G HA3 -0.422 3.538 3.960 0.000 0.000 0.258 101 G C 0.667 175.630 174.900 0.104 0.000 1.013 101 G CA 0.831 45.989 45.100 0.098 0.000 0.622 101 G HN 0.585 nan 8.290 nan 0.000 0.535 102 A N -1.248 121.643 122.820 0.119 0.000 2.530 102 A HA 0.600 4.920 4.320 0.000 0.000 0.214 102 A C 0.923 178.575 177.584 0.113 0.000 1.352 102 A CA 0.654 52.757 52.037 0.110 0.000 1.035 102 A CB 0.703 19.747 19.000 0.074 0.000 1.296 102 A HN 0.352 nan 8.150 nan 0.000 0.563 103 R N -0.187 120.383 120.500 0.116 0.000 2.744 103 R HA 0.696 5.037 4.340 0.000 0.000 0.279 103 R C -1.370 174.988 176.300 0.096 0.000 0.977 103 R CA -0.386 55.704 56.100 -0.016 0.000 0.906 103 R CB 1.340 31.578 30.300 -0.104 0.000 1.197 103 R HN 0.381 nan 8.270 nan 0.000 0.463 104 F N -0.807 119.010 119.950 -0.222 0.000 2.629 104 F HA 0.765 5.292 4.527 0.001 0.000 0.316 104 F C -1.452 174.116 175.800 -0.386 0.000 1.081 104 F CA -1.556 56.364 58.000 -0.134 0.000 0.954 104 F CB 1.328 40.296 39.000 -0.052 0.000 1.337 104 F HN 0.235 nan 8.300 nan 0.000 0.474 105 F N 2.387 122.359 119.950 0.037 0.000 2.493 105 F HA 0.682 5.209 4.527 0.000 0.000 0.329 105 F C -0.330 175.440 175.800 -0.051 0.000 1.126 105 F CA -0.731 57.223 58.000 -0.078 0.000 0.937 105 F CB 2.213 41.184 39.000 -0.048 0.000 1.146 105 F HN 0.387 nan 8.300 nan 0.000 0.442 106 M N 2.369 121.964 119.600 -0.007 0.000 2.528 106 M HA 0.401 4.881 4.480 0.000 0.000 0.321 106 M C -0.946 175.305 176.300 -0.082 0.000 1.153 106 M CA -0.496 54.765 55.300 -0.065 0.000 0.951 106 M CB 2.371 34.873 32.600 -0.164 0.000 1.705 106 M HN 0.532 nan 8.290 nan 0.000 0.451 107 E N 2.636 122.814 120.200 -0.035 0.000 2.129 107 E HA 0.320 4.670 4.350 0.000 0.000 0.268 107 E C -1.309 175.217 176.600 -0.124 0.000 0.900 107 E CA -0.435 55.914 56.400 -0.085 0.000 0.755 107 E CB 1.667 31.446 29.700 0.131 0.000 1.117 107 E HN 0.515 nan 8.360 nan 0.000 0.410 108 Q N 2.232 121.760 119.800 -0.454 0.000 2.345 108 Q HA 0.479 4.819 4.340 0.000 0.000 0.268 108 Q C -1.252 174.454 176.000 -0.490 0.000 1.054 108 Q CA -0.855 54.763 55.803 -0.308 0.000 0.835 108 Q CB 2.095 30.674 28.738 -0.264 0.000 1.339 108 Q HN 0.471 nan 8.270 nan 0.000 0.447 109 Y N 0.462 120.860 120.300 0.165 0.000 2.512 109 Y HA 0.554 5.104 4.550 0.000 0.000 0.348 109 Y C -0.444 175.536 175.900 0.133 0.000 0.990 109 Y CA -0.791 57.375 58.100 0.111 0.000 1.033 109 Y CB 1.713 40.087 38.460 -0.143 0.000 1.259 109 Y HN 0.432 nan 8.280 nan 0.000 0.461 110 I N 4.513 125.202 120.570 0.198 0.000 2.410 110 I HA 0.385 4.555 4.170 0.000 0.000 0.286 110 I C -1.354 174.779 176.117 0.026 0.000 1.009 110 I CA -0.532 60.785 61.300 0.028 0.000 1.111 110 I CB 1.130 39.043 38.000 -0.145 0.000 1.262 110 I HN 0.332 nan 8.210 nan 0.000 0.443 111 L N 5.454 126.687 121.223 0.018 0.000 2.333 111 L HA 0.472 4.812 4.340 0.000 0.000 0.269 111 L C -0.064 176.838 176.870 0.053 0.000 1.010 111 L CA -0.564 54.287 54.840 0.018 0.000 0.818 111 L CB 1.345 43.393 42.059 -0.018 0.000 1.306 111 L HN 0.486 nan 8.230 nan 0.000 0.430 112 H N 1.440 120.483 119.070 -0.045 0.000 2.638 112 H HA 0.438 4.995 4.556 0.000 0.000 0.303 112 H C 0.581 175.882 175.328 -0.045 0.000 1.034 112 H CA 0.400 56.416 56.048 -0.052 0.000 1.225 112 H CB 0.785 30.522 29.762 -0.042 0.000 1.394 112 H HN 0.766 nan 8.280 nan 0.000 0.477 113 G N 5.182 113.797 108.800 -0.307 0.000 2.602 113 G HA2 -0.381 3.579 3.960 0.000 0.000 0.310 113 G HA3 -0.381 3.579 3.960 0.000 0.000 0.310 113 G C 0.598 175.409 174.900 -0.148 0.000 1.183 113 G CA 0.738 45.678 45.100 -0.266 0.000 0.979 113 G HN 0.647 nan 8.290 nan 0.000 0.545 114 E N 0.450 120.568 120.200 -0.136 0.000 2.501 114 E HA 0.425 4.775 4.350 0.000 0.000 0.201 114 E C 0.403 176.961 176.600 -0.069 0.000 1.016 114 E CA 0.485 56.832 56.400 -0.089 0.000 0.920 114 E CB 0.752 30.406 29.700 -0.077 0.000 1.023 114 E HN 0.317 nan 8.360 nan 0.000 0.474 115 S N 1.237 116.898 115.700 -0.064 0.000 2.422 115 S HA 0.335 4.805 4.470 0.000 0.000 0.308 115 S C -0.268 174.331 174.600 -0.002 0.000 1.097 115 S CA -0.759 57.428 58.200 -0.022 0.000 1.099 115 S CB 0.406 63.609 63.200 0.005 0.000 0.976 115 S HN 0.092 nan 8.310 nan 0.000 0.471 116 M N 6.398 125.993 119.600 -0.009 0.000 2.217 116 M HA 0.339 4.820 4.480 0.000 0.000 0.352 116 M C -0.258 176.051 176.300 0.015 0.000 1.376 116 M CA 0.325 55.626 55.300 0.003 0.000 1.107 116 M CB 0.075 32.672 32.600 -0.006 0.000 1.723 116 M HN 0.760 nan 8.290 nan 0.000 0.461 117 L N 4.144 125.372 121.223 0.008 0.000 2.435 117 L HA 0.404 4.744 4.340 0.000 0.000 0.195 117 L C -0.206 176.604 176.870 -0.100 0.000 1.072 117 L CA -0.183 54.642 54.840 -0.026 0.000 0.833 117 L CB 0.022 42.072 42.059 -0.015 0.000 1.081 117 L HN 0.468 nan 8.230 nan 0.000 0.485 118 V N -0.452 119.388 119.914 -0.124 0.000 2.971 118 V HA 0.547 4.667 4.120 0.000 0.000 0.309 118 V C -0.643 175.468 176.094 0.028 0.000 1.130 118 V CA -0.539 61.645 62.300 -0.194 0.000 0.964 118 V CB 2.083 33.612 31.823 -0.490 0.000 1.029 118 V HN 0.370 nan 8.190 nan 0.000 0.427 119 T N 0.325 114.860 114.554 -0.032 0.000 2.903 119 T HA 0.952 5.302 4.350 0.000 0.000 0.299 119 T C -0.718 173.798 174.700 -0.307 0.000 1.093 119 T CA -0.397 61.649 62.100 -0.090 0.000 1.002 119 T CB 2.194 71.042 68.868 -0.034 0.000 1.127 119 T HN 1.625 nan 8.240 nan 0.000 0.488 120 A N 1.544 124.017 122.820 -0.579 0.000 2.574 120 A HA 0.803 5.123 4.320 0.000 0.000 0.297 120 A C -1.404 175.866 177.584 -0.524 0.000 1.062 120 A CA -1.072 50.577 52.037 -0.646 0.000 0.686 120 A CB 1.701 20.028 19.000 -1.122 0.000 1.285 120 A HN 0.733 nan 8.150 nan 0.000 0.403 121 K N 0.573 120.772 120.400 -0.335 0.000 2.274 121 K HA 0.667 4.987 4.320 0.000 0.000 0.262 121 K C -1.098 175.400 176.600 -0.171 0.000 0.961 121 K CA -0.260 55.914 56.287 -0.187 0.000 0.833 121 K CB 1.963 34.439 32.500 -0.039 0.000 1.102 121 K HN 0.485 nan 8.250 nan 0.000 0.436 122 V N 1.707 121.520 119.914 -0.168 0.000 2.656 122 V HA 0.409 4.529 4.120 0.000 0.000 0.307 122 V C -0.607 175.349 176.094 -0.230 0.000 1.051 122 V CA -0.947 61.224 62.300 -0.215 0.000 0.893 122 V CB 1.803 33.444 31.823 -0.302 0.000 0.999 122 V HN 0.711 nan 8.190 nan 0.000 0.426 123 E N 4.165 124.204 120.200 -0.268 0.000 2.133 123 E HA 0.545 4.896 4.350 0.000 0.000 0.274 123 E C -1.484 174.765 176.600 -0.585 0.000 0.930 123 E CA -0.613 55.440 56.400 -0.578 0.000 0.770 123 E CB 1.256 30.675 29.700 -0.468 0.000 1.104 123 E HN 0.550 nan 8.360 nan 0.000 0.403 124 I N 3.199 123.244 120.570 -0.874 0.000 2.406 124 I HA 0.479 4.649 4.170 0.000 0.000 0.290 124 I C 0.160 175.923 176.117 -0.589 0.000 0.999 124 I CA -0.641 60.179 61.300 -0.801 0.000 1.124 124 I CB 0.954 38.133 38.000 -1.368 0.000 1.289 124 I HN 0.505 nan 8.210 nan 0.000 0.441 125 A N 6.251 128.940 122.820 -0.218 0.000 2.282 125 A HA 0.859 5.179 4.320 0.000 0.000 0.324 125 A C -1.109 176.585 177.584 0.183 0.000 1.119 125 A CA -0.556 51.468 52.037 -0.022 0.000 0.880 125 A CB 1.653 20.636 19.000 -0.029 0.000 1.294 125 A HN 0.584 nan 8.150 nan 0.000 0.493 126 L N 1.161 122.488 121.223 0.172 0.000 2.349 126 L HA 0.744 5.084 4.340 0.000 0.000 0.278 126 L C -0.633 176.276 176.870 0.066 0.000 0.996 126 L CA -0.336 54.582 54.840 0.131 0.000 0.825 126 L CB 1.034 43.155 42.059 0.104 0.000 1.243 126 L HN 0.672 nan 8.230 nan 0.000 0.412 127 I N 1.750 122.363 120.570 0.071 0.000 2.934 127 I HA 0.711 4.882 4.170 0.000 0.000 0.306 127 I C -0.736 175.448 176.117 0.113 0.000 1.110 127 I CA -0.869 60.480 61.300 0.082 0.000 1.019 127 I CB 2.140 40.194 38.000 0.089 0.000 1.227 127 I HN 0.663 nan 8.210 nan 0.000 0.434 128 N N 1.586 120.343 118.700 0.095 0.000 2.448 128 N HA 0.177 4.918 4.740 0.000 0.000 0.274 128 N C 0.372 175.999 175.510 0.194 0.000 1.239 128 N CA -0.369 52.749 53.050 0.113 0.000 0.982 128 N CB 0.654 39.169 38.487 0.046 0.000 1.199 128 N HN 0.871 nan 8.380 nan 0.000 0.576 129 E N -0.869 119.459 120.200 0.213 0.000 2.273 129 E HA -0.213 4.138 4.350 0.000 0.000 0.198 129 E C 0.101 176.754 176.600 0.087 0.000 1.002 129 E CA 1.235 57.764 56.400 0.214 0.000 0.828 129 E CB 0.114 29.917 29.700 0.172 0.000 0.747 129 E HN 0.591 nan 8.360 nan 0.000 0.491 130 E N -1.572 118.668 120.200 0.066 0.000 2.474 130 E HA 0.121 4.471 4.350 0.000 0.000 0.195 130 E C 0.849 177.464 176.600 0.026 0.000 1.039 130 E CA 0.521 56.942 56.400 0.034 0.000 0.881 130 E CB 0.885 30.602 29.700 0.028 0.000 0.970 130 E HN 0.344 nan 8.360 nan 0.000 0.486 131 G N -0.154 108.668 108.800 0.038 0.000 2.162 131 G HA2 -0.364 3.596 3.960 0.000 0.000 0.260 131 G HA3 -0.364 3.596 3.960 0.000 0.000 0.260 131 G C 0.523 175.440 174.900 0.029 0.000 0.976 131 G CA 0.531 45.647 45.100 0.027 0.000 0.655 131 G HN 0.515 nan 8.290 nan 0.000 0.533 132 K N 1.364 121.783 120.400 0.032 0.000 2.298 132 K HA 0.713 5.033 4.320 0.000 0.000 0.280 132 K C -1.463 175.156 176.600 0.031 0.000 1.032 132 K CA -1.006 55.297 56.287 0.026 0.000 0.958 132 K CB 0.124 32.637 32.500 0.022 0.000 0.978 132 K HN 0.303 nan 8.250 nan 0.000 0.472 133 P HA 0.289 nan 4.420 nan 0.000 0.272 133 P C -0.821 176.496 177.300 0.028 0.000 1.223 133 P CA -0.304 62.814 63.100 0.031 0.000 0.784 133 P CB 0.712 32.428 31.700 0.027 0.000 0.923 134 R N 0.143 120.662 120.500 0.031 0.000 2.740 134 R HA 0.614 4.955 4.340 0.000 0.000 0.273 134 R C 0.194 176.515 176.300 0.037 0.000 0.998 134 R CA -0.917 55.197 56.100 0.023 0.000 0.900 134 R CB 1.078 31.381 30.300 0.005 0.000 1.223 134 R HN 0.512 nan 8.270 nan 0.000 0.466 135 R N 1.827 122.346 120.500 0.033 0.000 2.594 135 R HA 0.370 4.710 4.340 0.000 0.000 0.272 135 R C 0.541 176.873 176.300 0.053 0.000 1.074 135 R CA -0.165 55.963 56.100 0.046 0.000 1.105 135 R CB -0.392 29.929 30.300 0.036 0.000 1.008 135 R HN 0.544 nan 8.270 nan 0.000 0.472 136 L N 3.777 125.050 121.223 0.084 0.000 2.453 136 L HA 0.248 4.588 4.340 0.000 0.000 0.272 136 L C -1.367 175.531 176.870 0.047 0.000 1.182 136 L CA -1.418 53.477 54.840 0.093 0.000 0.858 136 L CB 0.747 42.886 42.059 0.134 0.000 1.120 136 L HN 0.690 nan 8.230 nan 0.000 0.474 137 P HA 0.256 nan 4.420 nan 0.000 0.281 137 P C -0.640 176.665 177.300 0.009 0.000 1.249 137 P CA -0.499 62.607 63.100 0.009 0.000 0.810 137 P CB 1.314 33.009 31.700 -0.009 0.000 1.008 138 K N 0.000 120.403 120.400 0.005 0.000 2.780 138 K HA 0.000 4.320 4.320 0.000 0.000 0.191 138 K CA 0.000 56.289 56.287 0.003 0.000 0.838 138 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 138 K HN 0.000 nan 8.250 nan 0.000 0.543