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 2cye_1_D DATA FIRST_RESID 3 DATA SEQUENCE GFPVRVRVDV RFRDLDPLGH VNNAVFLSYX ELARIRYFQR ISPDWLEEGH DATA SEQUENCE FVVARXEVDY LRPILLGDEV FVGVRTVGLG RSSLRXEHLV TANGESAAKG DATA SEQUENCE LGVLVWLEGG RPAPLPEAIR ERIRA 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.751 174.900 -0.248 0.000 0.946 3 G CA 0.000 45.064 45.100 -0.060 0.000 0.502 4 F N 1.840 121.785 119.950 -0.008 0.000 2.449 4 F HA 0.465 4.992 4.527 -0.000 0.000 0.342 4 F C -0.771 175.042 175.800 0.020 0.000 1.127 4 F CA -2.283 55.719 58.000 0.003 0.000 0.975 4 F CB 2.272 41.267 39.000 -0.008 0.000 1.146 4 F HN -0.156 nan 8.300 nan 0.000 0.444 5 P HA -0.049 nan 4.420 nan 0.000 0.218 5 P C -0.007 177.372 177.300 0.131 0.000 1.149 5 P CA 1.064 64.240 63.100 0.127 0.000 0.817 5 P CB 0.696 32.471 31.700 0.124 0.000 0.785 6 V N 0.617 120.654 119.914 0.205 0.000 2.604 6 V HA 0.482 4.602 4.120 -0.000 0.000 0.305 6 V C 0.081 176.247 176.094 0.119 0.000 1.043 6 V CA -0.805 61.586 62.300 0.152 0.000 0.888 6 V CB 2.482 34.432 31.823 0.212 0.000 0.995 6 V HN 0.005 nan 8.190 nan 0.000 0.429 7 R N 2.751 123.289 120.500 0.063 0.000 2.698 7 R HA 0.864 5.204 4.340 -0.000 0.000 0.275 7 R C -1.730 174.606 176.300 0.061 0.000 1.001 7 R CA -0.413 55.711 56.100 0.040 0.000 0.896 7 R CB 2.451 32.745 30.300 -0.011 0.000 1.218 7 R HN 0.696 nan 8.270 nan 0.000 0.462 8 V N -0.051 119.920 119.914 0.094 0.000 3.114 8 V HA 0.668 4.788 4.120 -0.000 0.000 0.308 8 V C -1.015 175.157 176.094 0.131 0.000 1.168 8 V CA -1.178 61.174 62.300 0.087 0.000 1.015 8 V CB 1.971 33.801 31.823 0.010 0.000 1.050 8 V HN 0.849 nan 8.190 nan 0.000 0.433 9 R N 1.250 121.773 120.500 0.038 0.000 2.486 9 R HA 0.849 5.189 4.340 -0.000 0.000 0.286 9 R C -1.636 174.508 176.300 -0.260 0.000 0.999 9 R CA -0.446 55.538 56.100 -0.193 0.000 0.993 9 R CB 1.899 32.094 30.300 -0.176 0.000 1.084 9 R HN 0.770 nan 8.270 nan 0.000 0.487 10 V N 3.552 123.221 119.914 -0.408 0.000 2.709 10 V HA 0.249 4.369 4.120 -0.000 0.000 0.308 10 V C -0.928 174.909 176.094 -0.428 0.000 1.062 10 V CA -0.892 61.139 62.300 -0.447 0.000 0.901 10 V CB 2.192 33.566 31.823 -0.748 0.000 1.003 10 V HN 0.804 nan 8.190 nan 0.000 0.425 11 D N 2.873 123.088 120.400 -0.309 0.000 2.233 11 D HA 0.366 5.006 4.640 -0.000 0.000 0.240 11 D C -0.339 175.850 176.300 -0.186 0.000 1.074 11 D CA -0.187 53.682 54.000 -0.219 0.000 0.838 11 D CB 2.467 43.186 40.800 -0.135 0.000 1.124 11 D HN 0.232 nan 8.370 nan 0.000 0.475 12 V N 3.769 123.597 119.914 -0.142 0.000 2.470 12 V HA 0.131 4.251 4.120 -0.000 0.000 0.276 12 V C 0.913 177.014 176.094 0.011 0.000 1.040 12 V CA -0.140 62.136 62.300 -0.040 0.000 1.008 12 V CB 0.315 32.124 31.823 -0.024 0.000 0.990 12 V HN 0.272 nan 8.190 nan 0.000 0.477 13 R N 2.827 123.357 120.500 0.049 0.000 2.573 13 R HA 0.353 4.693 4.340 -0.000 0.000 0.272 13 R C 0.818 177.177 176.300 0.097 0.000 1.009 13 R CA -0.653 55.491 56.100 0.073 0.000 1.059 13 R CB 1.031 31.372 30.300 0.069 0.000 1.112 13 R HN 0.685 nan 8.270 nan 0.000 0.517 14 F N 1.596 121.540 119.950 -0.011 0.000 2.171 14 F HA -0.177 4.350 4.527 -0.000 0.000 0.300 14 F C 2.362 178.152 175.800 -0.016 0.000 1.090 14 F CA 1.502 59.492 58.000 -0.016 0.000 1.293 14 F CB 0.119 39.109 39.000 -0.017 0.000 1.013 14 F HN 0.388 nan 8.300 nan 0.000 0.486 15 R N 1.036 121.586 120.500 0.083 0.000 2.159 15 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 15 R C 1.439 177.685 176.300 -0.091 0.000 1.131 15 R CA 1.919 58.013 56.100 -0.009 0.000 0.982 15 R CB -0.881 29.451 30.300 0.053 0.000 0.868 15 R HN 0.266 nan 8.270 nan 0.000 0.453 16 D N -0.232 120.123 120.400 -0.075 0.000 2.347 16 D HA -0.016 4.624 4.640 -0.000 0.000 0.215 16 D C 0.138 176.348 176.300 -0.149 0.000 0.976 16 D CA 0.539 54.485 54.000 -0.090 0.000 0.884 16 D CB 0.057 40.839 40.800 -0.030 0.000 0.915 16 D HN 0.258 nan 8.370 nan 0.000 0.526 17 L N 1.087 122.168 121.223 -0.237 0.000 2.375 17 L HA 0.216 4.556 4.340 -0.000 0.000 0.271 17 L C 0.660 177.351 176.870 -0.298 0.000 1.107 17 L CA -0.697 53.976 54.840 -0.278 0.000 0.806 17 L CB 0.868 42.703 42.059 -0.373 0.000 1.146 17 L HN -0.284 nan 8.230 nan 0.000 0.447 18 D N 2.222 122.438 120.400 -0.306 0.000 2.354 18 D HA 0.158 4.798 4.640 -0.000 0.000 0.247 18 D C -1.443 174.652 176.300 -0.342 0.000 1.138 18 D CA -1.599 52.218 54.000 -0.305 0.000 0.958 18 D CB 1.214 41.796 40.800 -0.363 0.000 1.144 18 D HN 0.250 nan 8.370 nan 0.000 0.458 19 P HA -0.104 nan 4.420 nan 0.000 0.217 19 P C 1.297 178.484 177.300 -0.188 0.000 1.148 19 P CA 0.952 63.941 63.100 -0.186 0.000 0.834 19 P CB 0.241 31.872 31.700 -0.115 0.000 0.783 20 L N -2.732 118.337 121.223 -0.257 0.000 2.610 20 L HA 0.106 4.446 4.340 -0.000 0.000 0.232 20 L C 1.304 178.058 176.870 -0.193 0.000 1.149 20 L CA 0.769 55.496 54.840 -0.189 0.000 0.872 20 L CB -0.926 41.066 42.059 -0.110 0.000 0.992 20 L HN 0.165 nan 8.230 nan 0.000 0.447 21 G N 0.131 108.760 108.800 -0.285 0.000 2.130 21 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 21 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 21 G C 0.114 174.951 174.900 -0.104 0.000 0.999 21 G CA 0.105 45.104 45.100 -0.168 0.000 0.686 21 G HN 0.612 nan 8.290 nan 0.000 0.515 22 H N -1.896 117.152 119.070 -0.037 0.000 2.747 22 H HA 0.692 5.248 4.556 -0.000 0.000 0.371 22 H C 0.016 175.330 175.328 -0.023 0.000 1.161 22 H CA -0.930 55.115 56.048 -0.006 0.000 1.167 22 H CB 1.832 31.611 29.762 0.028 0.000 1.732 22 H HN 0.117 nan 8.280 nan 0.000 0.544 23 V N 2.416 122.421 119.914 0.152 0.000 2.694 23 V HA -0.148 3.971 4.120 -0.000 0.000 0.306 23 V C 1.222 177.422 176.094 0.177 0.000 1.054 23 V CA 0.128 62.435 62.300 0.012 0.000 1.161 23 V CB 0.255 31.912 31.823 -0.277 0.000 0.916 23 V HN 0.810 nan 8.190 nan 0.000 0.490 24 N N 4.755 123.478 118.700 0.038 0.000 2.479 24 N HA -0.026 4.714 4.740 -0.000 0.000 0.257 24 N C 1.401 177.014 175.510 0.172 0.000 1.232 24 N CA 0.079 53.168 53.050 0.065 0.000 0.920 24 N CB 0.568 39.037 38.487 -0.031 0.000 1.105 24 N HN 0.862 nan 8.380 nan 0.000 0.444 25 N N 3.573 122.296 118.700 0.038 0.000 2.137 25 N HA -0.227 4.513 4.740 -0.000 0.000 0.190 25 N C 1.322 176.935 175.510 0.172 0.000 1.017 25 N CA 1.757 54.755 53.050 -0.086 0.000 0.859 25 N CB -0.572 37.641 38.487 -0.456 0.000 1.002 25 N HN 0.557 nan 8.380 nan 0.000 0.428 26 A N 1.162 124.029 122.820 0.078 0.000 1.929 26 A HA 0.068 4.388 4.320 -0.000 0.000 0.216 26 A C 2.618 180.227 177.584 0.042 0.000 1.176 26 A CA 1.126 53.203 52.037 0.067 0.000 0.628 26 A CB -0.712 18.299 19.000 0.017 0.000 0.816 26 A HN 0.167 nan 8.150 nan 0.000 0.444 27 V N -0.979 118.917 119.914 -0.031 0.000 2.392 27 V HA -0.285 3.834 4.120 -0.000 0.000 0.249 27 V C 2.258 178.082 176.094 -0.451 0.000 1.059 27 V CA 2.065 64.223 62.300 -0.236 0.000 1.051 27 V CB -1.062 30.557 31.823 -0.340 0.000 0.658 27 V HN 0.586 nan 8.190 nan 0.000 0.455 28 F N -0.574 119.138 119.950 -0.397 0.000 2.120 28 F HA -0.231 4.295 4.527 -0.000 0.000 0.300 28 F C 2.038 177.735 175.800 -0.173 0.000 1.095 28 F CA 1.564 59.365 58.000 -0.331 0.000 1.249 28 F CB -0.478 38.526 39.000 0.007 0.000 0.995 28 F HN 0.125 nan 8.300 nan 0.000 0.480 29 L N -0.960 120.312 121.223 0.083 0.000 2.201 29 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 29 L C 2.305 179.182 176.870 0.011 0.000 1.105 29 L CA 1.398 56.243 54.840 0.009 0.000 0.775 29 L CB -0.992 41.067 42.059 0.001 0.000 0.913 29 L HN -0.043 nan 8.230 nan 0.000 0.440 30 S N -2.182 113.521 115.700 0.006 0.000 2.414 30 S HA -0.014 4.456 4.470 -0.000 0.000 0.227 30 S C 0.678 175.382 174.600 0.172 0.000 1.022 30 S CA 0.131 58.368 58.200 0.061 0.000 0.958 30 S CB -0.179 63.049 63.200 0.046 0.000 0.797 30 S HN 0.144 nan 8.310 nan 0.000 0.493 34 L N 2.247 123.497 121.223 0.044 0.000 2.012 34 L HA 0.052 4.392 4.340 -0.000 0.000 0.210 34 L C 2.323 179.185 176.870 -0.013 0.000 1.073 34 L CA 2.854 57.700 54.840 0.011 0.000 0.748 34 L CB -0.747 41.314 42.059 0.005 0.000 0.891 34 L HN 0.338 nan 8.230 nan 0.000 0.431 35 A N -0.458 122.367 122.820 0.008 0.000 1.902 35 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 35 A C 2.550 180.110 177.584 -0.040 0.000 1.181 35 A CA 1.791 53.830 52.037 0.003 0.000 0.623 35 A CB -0.677 18.338 19.000 0.024 0.000 0.818 35 A HN 0.527 nan 8.150 nan 0.000 0.443 36 R N -0.675 119.767 120.500 -0.098 0.000 2.081 36 R HA -0.144 4.195 4.340 -0.000 0.000 0.235 36 R C 1.729 177.762 176.300 -0.444 0.000 1.131 36 R CA 1.811 57.706 56.100 -0.342 0.000 0.960 36 R CB -0.386 29.711 30.300 -0.338 0.000 0.856 36 R HN 0.401 nan 8.270 nan 0.000 0.436 37 I N 1.150 121.597 120.570 -0.205 0.000 2.226 37 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 37 I C 2.260 178.389 176.117 0.020 0.000 1.100 37 I CA 1.388 62.670 61.300 -0.029 0.000 1.374 37 I CB -0.702 37.331 38.000 0.054 0.000 1.057 37 I HN 0.151 nan 8.210 nan 0.000 0.413 38 R N -1.280 119.201 120.500 -0.031 0.000 2.148 38 R HA -0.178 4.162 4.340 -0.000 0.000 0.227 38 R C 2.265 178.607 176.300 0.069 0.000 1.103 38 R CA 1.036 57.123 56.100 -0.021 0.000 0.983 38 R CB -0.424 29.855 30.300 -0.036 0.000 0.874 38 R HN 0.382 nan 8.270 nan 0.000 0.451 39 Y N 0.347 120.615 120.300 -0.053 0.000 2.184 39 Y HA -0.117 4.433 4.550 0.000 0.000 0.290 39 Y C 1.820 177.834 175.900 0.190 0.000 1.129 39 Y CA 1.437 59.540 58.100 0.004 0.000 1.144 39 Y CB -0.217 38.182 38.460 -0.102 0.000 0.995 39 Y HN -0.084 nan 8.280 nan 0.000 0.513 40 F N 0.336 120.481 119.950 0.325 0.000 2.202 40 F HA -0.309 4.219 4.527 0.001 0.000 0.301 40 F C 2.316 178.261 175.800 0.242 0.000 1.082 40 F CA 0.974 59.164 58.000 0.318 0.000 1.313 40 F CB -0.290 38.924 39.000 0.357 0.000 1.024 40 F HN 0.180 nan 8.300 nan 0.000 0.495 41 Q N 0.001 120.018 119.800 0.362 0.000 2.364 41 Q HA -0.159 4.181 4.340 -0.000 0.000 0.209 41 Q C 1.693 177.787 176.000 0.157 0.000 0.977 41 Q CA 0.958 56.903 55.803 0.237 0.000 0.885 41 Q CB -0.088 28.686 28.738 0.059 0.000 0.941 41 Q HN 0.450 nan 8.270 nan 0.000 0.464 42 R N -0.291 120.266 120.500 0.096 0.000 2.362 42 R HA 0.080 4.420 4.340 -0.000 0.000 0.227 42 R C 1.285 177.592 176.300 0.012 0.000 0.905 42 R CA 0.357 56.461 56.100 0.007 0.000 1.067 42 R CB 0.486 30.722 30.300 -0.107 0.000 1.078 42 R HN 0.273 nan 8.270 nan 0.000 0.516 43 I N -5.152 115.480 120.570 0.103 0.000 4.592 43 I HA 0.281 4.451 4.170 -0.000 0.000 0.329 43 I C 0.199 176.430 176.117 0.190 0.000 1.309 43 I CA -0.210 61.162 61.300 0.120 0.000 1.243 43 I CB 1.177 39.261 38.000 0.140 0.000 1.241 43 I HN -0.186 nan 8.210 nan 0.000 0.434 44 S N 1.625 117.484 115.700 0.266 0.000 2.564 44 S HA 0.763 5.233 4.470 -0.000 0.000 0.274 44 S C -2.920 171.857 174.600 0.295 0.000 1.124 44 S CA -1.141 57.236 58.200 0.295 0.000 0.869 44 S CB 1.657 65.105 63.200 0.413 0.000 1.105 44 S HN 0.113 nan 8.310 nan 0.000 0.472 45 P HA 0.416 nan 4.420 nan 0.000 0.279 45 P C -1.324 176.126 177.300 0.250 0.000 1.276 45 P CA 0.017 63.266 63.100 0.247 0.000 0.801 45 P CB 0.130 31.948 31.700 0.197 0.000 1.127 46 D N -0.463 120.020 120.400 0.140 0.000 2.828 46 D HA -0.141 4.498 4.640 -0.000 0.000 0.241 46 D C 1.133 177.411 176.300 -0.037 0.000 1.142 46 D CA 0.445 54.416 54.000 -0.047 0.000 0.755 46 D CB -1.358 39.377 40.800 -0.107 0.000 1.014 46 D HN 0.661 nan 8.370 nan 0.000 0.420 47 W N -0.622 120.735 121.300 0.095 0.000 2.392 47 W HA -0.140 4.520 4.660 -0.000 0.000 0.279 47 W C 1.455 178.034 176.519 0.100 0.000 1.225 47 W CA 0.027 57.461 57.345 0.149 0.000 1.233 47 W CB -0.842 28.722 29.460 0.173 0.000 1.122 47 W HN 0.235 nan 8.180 nan 0.000 0.561 48 L N 2.004 122.843 121.223 -0.640 0.000 2.131 48 L HA -0.129 4.210 4.340 -0.000 0.000 0.210 48 L C 1.816 178.564 176.870 -0.204 0.000 1.092 48 L CA 1.835 56.317 54.840 -0.597 0.000 0.759 48 L CB -0.861 40.683 42.059 -0.858 0.000 0.903 48 L HN -0.012 nan 8.230 nan 0.000 0.435 49 E N -0.334 119.732 120.200 -0.223 0.000 2.368 49 E HA 0.026 4.376 4.350 -0.000 0.000 0.188 49 E C -0.190 176.334 176.600 -0.126 0.000 1.061 49 E CA 0.023 56.290 56.400 -0.222 0.000 0.933 49 E CB 0.015 29.464 29.700 -0.419 0.000 1.091 49 E HN 0.403 nan 8.360 nan 0.000 0.458 50 E N -0.811 119.440 120.200 0.086 0.000 2.586 50 E HA -0.253 4.097 4.350 -0.000 0.000 0.259 50 E C 0.684 177.425 176.600 0.236 0.000 1.107 50 E CA 0.137 56.714 56.400 0.295 0.000 0.754 50 E CB -1.622 28.239 29.700 0.269 0.000 1.335 50 E HN 0.628 nan 8.360 nan 0.000 0.411 51 G N -0.084 108.782 108.800 0.111 0.000 2.233 51 G HA2 -0.394 3.565 3.960 -0.000 0.000 0.270 51 G HA3 -0.394 3.565 3.960 -0.000 0.000 0.270 51 G C 0.167 174.990 174.900 -0.128 0.000 1.011 51 G CA 1.271 46.420 45.100 0.083 0.000 0.762 51 G HN 0.769 nan 8.290 nan 0.000 0.511 52 H N -3.742 115.129 119.070 -0.331 0.000 3.132 52 H HA -0.156 4.401 4.556 0.001 0.000 0.237 52 H C 0.506 175.370 175.328 -0.773 0.000 1.189 52 H CA 1.421 57.042 56.048 -0.711 0.000 1.129 52 H CB -1.974 26.995 29.762 -1.322 0.000 1.225 52 H HN 0.617 nan 8.280 nan 0.000 0.323 53 F N -0.139 119.693 119.950 -0.197 0.000 2.470 53 F HA 0.591 5.119 4.527 0.001 0.000 0.329 53 F C 0.577 176.389 175.800 0.020 0.000 1.072 53 F CA -0.742 57.222 58.000 -0.061 0.000 0.989 53 F CB 1.494 40.457 39.000 -0.061 0.000 1.193 53 F HN -0.024 nan 8.300 nan 0.000 0.481 54 V N -0.180 119.894 119.914 0.267 0.000 2.823 54 V HA 0.662 4.782 4.120 -0.000 0.000 0.312 54 V C -0.772 175.446 176.094 0.207 0.000 1.072 54 V CA -1.125 61.284 62.300 0.182 0.000 0.937 54 V CB 1.350 33.228 31.823 0.093 0.000 1.013 54 V HN 0.464 nan 8.190 nan 0.000 0.430 55 V N 3.173 123.186 119.914 0.165 0.000 2.455 55 V HA 0.510 4.630 4.120 -0.000 0.000 0.273 55 V C 1.263 177.419 176.094 0.104 0.000 1.045 55 V CA 0.803 63.187 62.300 0.139 0.000 0.976 55 V CB 0.418 32.304 31.823 0.106 0.000 0.993 55 V HN 1.253 nan 8.190 nan 0.000 0.475 56 A N 5.332 128.213 122.820 0.103 0.000 2.014 56 A HA 0.344 4.663 4.320 -0.000 0.000 0.210 56 A C 1.120 178.740 177.584 0.059 0.000 1.188 56 A CA 0.501 52.586 52.037 0.080 0.000 0.731 56 A CB 0.285 19.339 19.000 0.089 0.000 0.858 56 A HN 0.735 nan 8.150 nan 0.000 0.464 60 V N 2.747 122.557 119.914 -0.172 0.000 2.487 60 V HA 0.362 4.482 4.120 -0.000 0.000 0.298 60 V C -0.609 175.227 176.094 -0.431 0.000 1.028 60 V CA -0.796 61.285 62.300 -0.364 0.000 0.860 60 V CB 1.892 33.377 31.823 -0.563 0.000 0.991 60 V HN 0.571 nan 8.190 nan 0.000 0.427 61 D N 3.544 123.703 120.400 -0.402 0.000 2.303 61 D HA 0.358 4.998 4.640 -0.000 0.000 0.236 61 D C -0.981 175.065 176.300 -0.425 0.000 1.068 61 D CA -0.077 53.756 54.000 -0.278 0.000 0.830 61 D CB 1.633 42.351 40.800 -0.136 0.000 1.109 61 D HN 0.452 nan 8.370 nan 0.000 0.496 62 Y N 2.035 122.198 120.300 -0.228 0.000 2.454 62 Y HA 0.183 4.733 4.550 -0.000 0.000 0.345 62 Y C 1.452 177.242 175.900 -0.183 0.000 0.970 62 Y CA -0.483 57.420 58.100 -0.328 0.000 1.204 62 Y CB 0.977 39.160 38.460 -0.460 0.000 1.122 62 Y HN 0.264 nan 8.280 nan 0.000 0.514 63 L N 1.988 123.198 121.223 -0.021 0.000 2.253 63 L HA 0.198 4.538 4.340 -0.000 0.000 0.205 63 L C 0.737 177.622 176.870 0.024 0.000 1.078 63 L CA 0.369 55.211 54.840 0.003 0.000 0.805 63 L CB 0.166 42.227 42.059 0.003 0.000 0.963 63 L HN 0.402 nan 8.230 nan 0.000 0.459 64 R N 0.867 121.403 120.500 0.059 0.000 2.651 64 R HA 0.426 4.766 4.340 -0.000 0.000 0.278 64 R C -3.005 173.374 176.300 0.132 0.000 1.010 64 R CA -1.958 54.186 56.100 0.073 0.000 0.896 64 R CB 1.338 31.686 30.300 0.079 0.000 1.211 64 R HN -0.303 nan 8.270 nan 0.000 0.456 65 P HA 0.231 nan 4.420 nan 0.000 0.274 65 P C -0.804 176.609 177.300 0.189 0.000 1.231 65 P CA -0.317 62.860 63.100 0.127 0.000 0.790 65 P CB 0.761 32.459 31.700 -0.004 0.000 0.951 66 I N 1.952 122.663 120.570 0.236 0.000 2.441 66 I HA 0.353 4.523 4.170 -0.000 0.000 0.295 66 I C 0.479 176.658 176.117 0.104 0.000 0.994 66 I CA -0.545 60.834 61.300 0.131 0.000 1.144 66 I CB 0.911 38.936 38.000 0.042 0.000 1.314 66 I HN 0.192 nan 8.210 nan 0.000 0.445 67 L N 4.757 126.021 121.223 0.070 0.000 2.303 67 L HA 0.547 4.887 4.340 -0.000 0.000 0.266 67 L C -0.363 176.526 176.870 0.031 0.000 1.011 67 L CA -1.324 53.551 54.840 0.058 0.000 0.818 67 L CB 1.544 43.638 42.059 0.058 0.000 1.326 67 L HN 0.326 nan 8.230 nan 0.000 0.435 68 L N 1.551 122.794 121.223 0.033 0.000 2.525 68 L HA 0.281 4.621 4.340 -0.000 0.000 0.278 68 L C 1.026 177.907 176.870 0.017 0.000 1.218 68 L CA 1.805 56.664 54.840 0.033 0.000 0.878 68 L CB 0.505 42.605 42.059 0.069 0.000 1.127 68 L HN 0.854 nan 8.230 nan 0.000 0.492 69 G N 2.184 110.982 108.800 -0.003 0.000 2.217 69 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.246 69 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.246 69 G C 0.253 175.133 174.900 -0.032 0.000 0.990 69 G CA 0.157 45.247 45.100 -0.016 0.000 0.627 69 G HN 0.670 nan 8.290 nan 0.000 0.522 70 D N 0.855 121.236 120.400 -0.032 0.000 2.400 70 D HA 0.404 5.044 4.640 -0.000 0.000 0.238 70 D C 0.596 176.838 176.300 -0.097 0.000 1.157 70 D CA 0.200 54.175 54.000 -0.042 0.000 0.889 70 D CB 0.696 41.481 40.800 -0.024 0.000 1.199 70 D HN 0.482 nan 8.370 nan 0.000 0.436 71 E N 0.932 121.073 120.200 -0.098 0.000 2.089 71 E HA 0.339 4.689 4.350 -0.000 0.000 0.284 71 E C -1.313 175.136 176.600 -0.252 0.000 1.023 71 E CA -0.577 55.710 56.400 -0.187 0.000 0.819 71 E CB 0.582 30.227 29.700 -0.092 0.000 1.076 71 E HN 0.050 nan 8.360 nan 0.000 0.396 72 V N 6.010 125.669 119.914 -0.425 0.000 2.459 72 V HA 0.469 4.588 4.120 -0.000 0.000 0.295 72 V C -0.608 175.111 176.094 -0.625 0.000 1.029 72 V CA -0.565 61.496 62.300 -0.397 0.000 0.874 72 V CB 0.922 32.521 31.823 -0.373 0.000 0.985 72 V HN 0.581 nan 8.190 nan 0.000 0.438 73 F N 2.684 122.565 119.950 -0.115 0.000 2.563 73 F HA 0.770 5.297 4.527 -0.000 0.000 0.316 73 F C -0.268 175.460 175.800 -0.120 0.000 1.076 73 F CA -0.968 56.962 58.000 -0.116 0.000 0.921 73 F CB 2.464 41.407 39.000 -0.095 0.000 1.209 73 F HN 0.174 nan 8.300 nan 0.000 0.462 74 V N 1.718 121.686 119.914 0.089 0.000 2.525 74 V HA 0.748 4.868 4.120 -0.000 0.000 0.299 74 V C -0.104 175.957 176.094 -0.054 0.000 1.034 74 V CA -0.738 61.560 62.300 -0.003 0.000 0.863 74 V CB 1.501 33.332 31.823 0.014 0.000 0.999 74 V HN 0.905 nan 8.190 nan 0.000 0.423 75 G N 2.125 110.788 108.800 -0.229 0.000 2.432 75 G HA2 0.722 4.682 3.960 -0.000 0.000 0.331 75 G HA3 0.722 4.682 3.960 -0.000 0.000 0.331 75 G C -1.533 173.272 174.900 -0.159 0.000 1.170 75 G CA -0.774 44.153 45.100 -0.288 0.000 0.943 75 G HN 0.690 nan 8.290 nan 0.000 0.483 76 V N 1.330 121.347 119.914 0.171 0.000 2.971 76 V HA 0.939 5.059 4.120 -0.000 0.000 0.309 76 V C -1.001 175.165 176.094 0.121 0.000 1.130 76 V CA -0.952 61.405 62.300 0.095 0.000 0.964 76 V CB 2.248 33.936 31.823 -0.225 0.000 1.029 76 V HN 1.187 nan 8.190 nan 0.000 0.427 77 R N 2.037 122.448 120.500 -0.148 0.000 2.629 77 R HA 0.555 4.895 4.340 -0.000 0.000 0.266 77 R C -1.500 174.596 176.300 -0.339 0.000 1.051 77 R CA -0.694 55.263 56.100 -0.239 0.000 0.895 77 R CB 1.689 31.817 30.300 -0.287 0.000 1.246 77 R HN 0.482 nan 8.270 nan 0.000 0.459 78 T N 2.142 116.549 114.554 -0.245 0.000 2.794 78 T HA 0.189 4.539 4.350 -0.000 0.000 0.296 78 T C 1.136 175.776 174.700 -0.100 0.000 0.949 78 T CA -0.358 61.645 62.100 -0.161 0.000 1.101 78 T CB 1.275 70.134 68.868 -0.014 0.000 0.905 78 T HN 0.533 nan 8.240 nan 0.000 0.516 79 V N 0.919 120.777 119.914 -0.094 0.000 3.644 79 V HA 0.626 4.746 4.120 -0.000 0.000 0.267 79 V C 0.769 176.841 176.094 -0.038 0.000 1.277 79 V CA 0.391 62.648 62.300 -0.071 0.000 1.096 79 V CB -0.225 31.556 31.823 -0.071 0.000 0.828 79 V HN 0.890 nan 8.190 nan 0.000 0.446 80 G N 0.024 108.810 108.800 -0.023 0.000 2.667 80 G HA2 0.628 4.588 3.960 -0.000 0.000 0.294 80 G HA3 0.628 4.588 3.960 -0.000 0.000 0.294 80 G C -1.879 173.029 174.900 0.013 0.000 1.467 80 G CA -0.761 44.337 45.100 -0.003 0.000 0.852 80 G HN 0.180 nan 8.290 nan 0.000 0.521 81 L N 1.266 122.501 121.223 0.020 0.000 2.362 81 L HA 0.717 5.057 4.340 -0.000 0.000 0.275 81 L C 0.971 177.861 176.870 0.034 0.000 0.998 81 L CA -0.671 54.189 54.840 0.035 0.000 0.820 81 L CB 2.102 44.179 42.059 0.030 0.000 1.270 81 L HN 0.796 nan 8.230 nan 0.000 0.415 82 G N 1.683 110.514 108.800 0.050 0.000 3.134 82 G HA2 0.364 4.324 3.960 -0.000 0.000 0.158 82 G HA3 0.364 4.324 3.960 -0.000 0.000 0.158 82 G C 0.655 175.581 174.900 0.042 0.000 1.334 82 G CA -0.239 44.888 45.100 0.046 0.000 1.001 82 G HN 0.579 nan 8.290 nan 0.000 0.600 83 R N -0.708 119.821 120.500 0.049 0.000 2.072 83 R HA 0.117 4.457 4.340 -0.000 0.000 0.214 83 R C 2.582 178.917 176.300 0.059 0.000 1.168 83 R CA 1.396 57.520 56.100 0.040 0.000 1.020 83 R CB -0.153 30.170 30.300 0.039 0.000 0.914 83 R HN 0.483 nan 8.270 nan 0.000 0.449 84 S N -0.226 115.534 115.700 0.099 0.000 2.540 84 S HA 0.098 4.567 4.470 -0.000 0.000 0.222 84 S C 0.622 175.359 174.600 0.228 0.000 1.008 84 S CA -0.457 57.842 58.200 0.164 0.000 0.939 84 S CB 0.415 63.715 63.200 0.167 0.000 0.865 84 S HN 0.194 nan 8.310 nan 0.000 0.499 85 S N 1.216 117.022 115.700 0.175 0.000 2.722 85 S HA 0.812 5.282 4.470 -0.000 0.000 0.292 85 S C -0.792 173.910 174.600 0.171 0.000 1.135 85 S CA -0.793 57.522 58.200 0.191 0.000 1.003 85 S CB 1.573 64.852 63.200 0.132 0.000 1.067 85 S HN 0.583 nan 8.310 nan 0.000 0.546 86 L N 0.595 121.910 121.223 0.152 0.000 2.455 86 L HA 0.652 4.992 4.340 -0.000 0.000 0.264 86 L C -0.805 176.092 176.870 0.044 0.000 0.968 86 L CA -0.678 54.213 54.840 0.085 0.000 0.827 86 L CB 1.899 43.989 42.059 0.051 0.000 1.317 86 L HN 0.869 nan 8.230 nan 0.000 0.407 90 H N 1.950 121.066 119.070 0.075 0.000 2.538 90 H HA 0.542 5.098 4.556 -0.000 0.000 0.353 90 H C -1.016 174.301 175.328 -0.019 0.000 1.109 90 H CA -1.053 55.011 56.048 0.026 0.000 1.192 90 H CB 2.381 32.128 29.762 -0.026 0.000 1.555 90 H HN 0.200 nan 8.280 nan 0.000 0.518 91 L N 3.316 124.495 121.223 -0.074 0.000 2.381 91 L HA 0.378 4.718 4.340 -0.000 0.000 0.274 91 L C -1.361 175.433 176.870 -0.127 0.000 0.988 91 L CA -0.674 54.069 54.840 -0.161 0.000 0.824 91 L CB 1.738 43.537 42.059 -0.433 0.000 1.263 91 L HN 0.375 nan 8.230 nan 0.000 0.410 92 V N 3.428 123.342 119.914 0.000 0.000 2.417 92 V HA 0.694 4.814 4.120 -0.000 0.000 0.291 92 V C 0.120 176.254 176.094 0.066 0.000 1.024 92 V CA -0.233 62.108 62.300 0.067 0.000 0.861 92 V CB 1.729 33.679 31.823 0.212 0.000 0.985 92 V HN 0.892 nan 8.190 nan 0.000 0.436 93 T N 1.653 116.241 114.554 0.056 0.000 2.885 93 T HA 0.867 5.217 4.350 -0.000 0.000 0.285 93 T C -0.456 174.287 174.700 0.072 0.000 1.019 93 T CA -0.653 61.489 62.100 0.070 0.000 1.010 93 T CB 2.010 70.920 68.868 0.070 0.000 1.022 93 T HN 1.035 nan 8.240 nan 0.000 0.466 94 A N 3.020 125.883 122.820 0.070 0.000 2.332 94 A HA 0.688 5.007 4.320 -0.000 0.000 0.300 94 A C 0.314 177.927 177.584 0.049 0.000 1.153 94 A CA -0.943 51.120 52.037 0.044 0.000 0.764 94 A CB 0.099 19.135 19.000 0.061 0.000 1.174 94 A HN 0.911 nan 8.150 nan 0.000 0.467 95 N N 1.420 120.144 118.700 0.041 0.000 2.740 95 N HA -0.225 4.515 4.740 -0.000 0.000 0.248 95 N C 1.072 176.620 175.510 0.063 0.000 1.062 95 N CA 2.559 55.639 53.050 0.049 0.000 0.704 95 N CB -1.268 37.239 38.487 0.034 0.000 0.968 95 N HN 2.156 nan 8.380 nan 0.000 0.547 96 G N -0.976 107.877 108.800 0.088 0.000 2.284 96 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.247 96 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.247 96 G C -0.118 174.814 174.900 0.052 0.000 1.012 96 G CA 0.803 45.946 45.100 0.071 0.000 0.618 96 G HN 0.833 nan 8.290 nan 0.000 0.521 97 E N 0.809 121.040 120.200 0.052 0.000 2.214 97 E HA 0.698 5.048 4.350 -0.000 0.000 0.274 97 E C -0.215 176.415 176.600 0.050 0.000 0.977 97 E CA -0.413 56.014 56.400 0.045 0.000 0.827 97 E CB 1.393 31.118 29.700 0.042 0.000 1.130 97 E HN 0.060 nan 8.360 nan 0.000 0.394 98 S N 1.348 117.073 115.700 0.042 0.000 2.515 98 S HA 0.171 4.641 4.470 -0.000 0.000 0.285 98 S C 0.497 175.134 174.600 0.060 0.000 1.265 98 S CA 0.055 58.279 58.200 0.041 0.000 1.079 98 S CB 0.926 64.144 63.200 0.030 0.000 0.877 98 S HN 0.681 nan 8.310 nan 0.000 0.493 99 A N 2.845 125.722 122.820 0.094 0.000 2.035 99 A HA 0.706 5.026 4.320 -0.000 0.000 0.208 99 A C 0.793 178.457 177.584 0.134 0.000 1.206 99 A CA 0.589 52.719 52.037 0.154 0.000 0.773 99 A CB 0.200 19.350 19.000 0.250 0.000 0.878 99 A HN 0.995 nan 8.150 nan 0.000 0.469 100 A N -0.456 122.420 122.820 0.093 0.000 2.589 100 A HA 0.646 4.966 4.320 -0.000 0.000 0.296 100 A C -1.297 176.255 177.584 -0.053 0.000 1.062 100 A CA -0.652 51.352 52.037 -0.054 0.000 0.686 100 A CB 1.015 19.954 19.000 -0.103 0.000 1.282 100 A HN 0.121 nan 8.150 nan 0.000 0.404 101 K N 0.707 121.034 120.400 -0.122 0.000 2.426 101 K HA 0.614 4.934 4.320 -0.000 0.000 0.254 101 K C -0.365 176.176 176.600 -0.099 0.000 0.936 101 K CA -0.542 55.713 56.287 -0.054 0.000 0.801 101 K CB 2.576 35.066 32.500 -0.016 0.000 1.139 101 K HN 0.942 nan 8.250 nan 0.000 0.424 102 G N 2.636 111.422 108.800 -0.022 0.000 2.590 102 G HA2 0.452 4.412 3.960 -0.000 0.000 0.310 102 G HA3 0.452 4.412 3.960 -0.000 0.000 0.310 102 G C -1.449 173.516 174.900 0.108 0.000 1.347 102 G CA -0.475 44.588 45.100 -0.063 0.000 0.963 102 G HN 0.364 nan 8.290 nan 0.000 0.494 103 L N 3.043 124.294 121.223 0.046 0.000 2.298 103 L HA 0.807 5.147 4.340 -0.000 0.000 0.284 103 L C 0.131 177.041 176.870 0.067 0.000 1.013 103 L CA -0.290 54.603 54.840 0.088 0.000 0.824 103 L CB 0.828 42.909 42.059 0.037 0.000 1.221 103 L HN 0.617 nan 8.230 nan 0.000 0.418 104 G N 4.164 113.043 108.800 0.133 0.000 2.498 104 G HA2 0.608 4.568 3.960 -0.000 0.000 0.312 104 G HA3 0.608 4.568 3.960 -0.000 0.000 0.312 104 G C -1.528 173.426 174.900 0.091 0.000 1.230 104 G CA -0.403 44.756 45.100 0.099 0.000 0.968 104 G HN 0.372 nan 8.290 nan 0.000 0.481 105 V N 1.297 121.259 119.914 0.080 0.000 2.384 105 V HA 0.483 4.603 4.120 -0.000 0.000 0.287 105 V C -0.356 175.809 176.094 0.118 0.000 1.020 105 V CA -0.495 61.856 62.300 0.085 0.000 0.850 105 V CB 1.132 32.999 31.823 0.075 0.000 0.987 105 V HN 0.543 nan 8.190 nan 0.000 0.436 106 L N 5.331 126.636 121.223 0.138 0.000 2.329 106 L HA 0.694 5.034 4.340 -0.000 0.000 0.279 106 L C -0.472 176.588 176.870 0.316 0.000 1.014 106 L CA -0.524 54.443 54.840 0.211 0.000 0.814 106 L CB 2.158 44.305 42.059 0.146 0.000 1.257 106 L HN 0.367 nan 8.230 nan 0.000 0.424 107 V N 1.430 121.569 119.914 0.374 0.000 2.448 107 V HA 0.277 4.397 4.120 -0.000 0.000 0.295 107 V C -0.674 175.660 176.094 0.401 0.000 1.025 107 V CA -0.686 61.830 62.300 0.360 0.000 0.859 107 V CB 1.870 33.814 31.823 0.202 0.000 0.988 107 V HN 0.716 nan 8.190 nan 0.000 0.431 108 W N 6.672 128.060 121.300 0.147 0.000 2.304 108 W HA 0.540 5.199 4.660 -0.002 0.000 0.313 108 W C -1.578 174.878 176.519 -0.105 0.000 1.323 108 W CA -0.372 56.860 57.345 -0.188 0.000 1.223 108 W CB 0.821 30.144 29.460 -0.229 0.000 1.237 108 W HN 0.447 nan 8.180 nan 0.000 0.535 109 L N 5.417 126.219 121.223 -0.702 0.000 2.342 109 L HA 0.455 4.795 4.340 -0.000 0.000 0.271 109 L C -0.452 176.066 176.870 -0.586 0.000 1.008 109 L CA -0.855 53.715 54.840 -0.449 0.000 0.818 109 L CB 2.220 44.119 42.059 -0.266 0.000 1.296 109 L HN 0.358 nan 8.230 nan 0.000 0.427 110 E N 0.542 120.583 120.200 -0.264 0.000 2.260 110 E HA 0.395 4.744 4.350 -0.000 0.000 0.266 110 E C 0.109 176.650 176.600 -0.098 0.000 0.887 110 E CA -0.240 56.054 56.400 -0.176 0.000 0.777 110 E CB 1.918 31.594 29.700 -0.041 0.000 1.205 110 E HN 0.839 nan 8.360 nan 0.000 0.414 111 G N 2.482 111.228 108.800 -0.089 0.000 2.283 111 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.280 111 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.280 111 G C 0.892 175.759 174.900 -0.055 0.000 1.029 111 G CA 0.662 45.728 45.100 -0.057 0.000 0.840 111 G HN 1.234 nan 8.290 nan 0.000 0.505 112 G N -1.929 106.825 108.800 -0.077 0.000 2.162 112 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 112 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 112 G C 0.358 175.230 174.900 -0.048 0.000 0.976 112 G CA 1.205 46.267 45.100 -0.063 0.000 0.655 112 G HN 1.138 nan 8.290 nan 0.000 0.533 113 R N -0.082 120.390 120.500 -0.047 0.000 2.807 113 R HA 0.524 4.863 4.340 -0.000 0.000 0.276 113 R C -2.890 173.403 176.300 -0.011 0.000 0.979 113 R CA -2.272 53.816 56.100 -0.019 0.000 0.928 113 R CB 1.654 31.950 30.300 -0.005 0.000 1.191 113 R HN -0.018 nan 8.270 nan 0.000 0.471 114 P HA 0.039 nan 4.420 nan 0.000 0.265 114 P C -1.268 176.083 177.300 0.084 0.000 1.193 114 P CA 0.371 63.507 63.100 0.060 0.000 0.765 114 P CB 0.869 32.612 31.700 0.072 0.000 0.823 115 A N 4.598 127.516 122.820 0.163 0.000 2.556 115 A HA 0.701 5.021 4.320 -0.000 0.000 0.294 115 A C -2.848 174.885 177.584 0.248 0.000 1.091 115 A CA -2.055 50.097 52.037 0.192 0.000 0.704 115 A CB 0.583 19.703 19.000 0.200 0.000 1.300 115 A HN 0.267 nan 8.150 nan 0.000 0.406 116 P HA 0.127 nan 4.420 nan 0.000 0.261 116 P C -0.347 176.881 177.300 -0.120 0.000 1.183 116 P CA 0.065 63.181 63.100 0.027 0.000 0.761 116 P CB 0.141 31.840 31.700 -0.002 0.000 0.785 117 L N 7.886 129.005 121.223 -0.173 0.000 2.562 117 L HA 0.152 4.492 4.340 -0.000 0.000 0.271 117 L C -2.081 174.497 176.870 -0.486 0.000 1.167 117 L CA -1.440 53.132 54.840 -0.447 0.000 0.917 117 L CB -0.756 41.210 42.059 -0.155 0.000 1.187 117 L HN 0.316 nan 8.230 nan 0.000 0.482 118 P HA -0.050 nan 4.420 nan 0.000 0.265 118 P C 0.402 177.521 177.300 -0.301 0.000 1.187 118 P CA 0.160 62.967 63.100 -0.490 0.000 0.766 118 P CB 0.585 31.915 31.700 -0.616 0.000 0.820 119 E N 3.882 123.971 120.200 -0.186 0.000 2.086 119 E HA -0.290 4.060 4.350 -0.000 0.000 0.200 119 E C 1.827 178.363 176.600 -0.108 0.000 1.012 119 E CA 2.252 58.581 56.400 -0.118 0.000 0.812 119 E CB -0.679 28.971 29.700 -0.083 0.000 0.743 119 E HN 0.472 nan 8.360 nan 0.000 0.453 120 A N -0.096 122.654 122.820 -0.117 0.000 1.933 120 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 120 A C 2.143 179.679 177.584 -0.080 0.000 1.175 120 A CA 1.599 53.586 52.037 -0.084 0.000 0.628 120 A CB -0.564 18.393 19.000 -0.071 0.000 0.814 120 A HN 0.335 nan 8.150 nan 0.000 0.444 121 I N -0.342 120.145 120.570 -0.139 0.000 2.315 121 I HA -0.168 4.001 4.170 -0.000 0.000 0.248 121 I C 2.536 178.638 176.117 -0.025 0.000 1.117 121 I CA 1.190 62.442 61.300 -0.080 0.000 1.404 121 I CB -0.397 37.502 38.000 -0.169 0.000 1.071 121 I HN 0.220 nan 8.210 nan 0.000 0.419 122 R N 0.358 120.823 120.500 -0.059 0.000 2.081 122 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 122 R C 2.133 178.428 176.300 -0.009 0.000 1.131 122 R CA 1.266 57.353 56.100 -0.021 0.000 0.960 122 R CB -0.383 29.892 30.300 -0.041 0.000 0.856 122 R HN 0.443 nan 8.270 nan 0.000 0.436 123 E N 0.542 120.728 120.200 -0.023 0.000 2.077 123 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 123 E C 2.080 178.675 176.600 -0.009 0.000 0.989 123 E CA 1.099 57.489 56.400 -0.016 0.000 0.800 123 E CB -0.111 29.575 29.700 -0.023 0.000 0.746 123 E HN 0.357 nan 8.360 nan 0.000 0.452 124 R N 0.295 120.791 120.500 -0.006 0.000 2.092 124 R HA -0.057 4.283 4.340 -0.000 0.000 0.231 124 R C 2.488 178.781 176.300 -0.012 0.000 1.119 124 R CA 0.737 56.831 56.100 -0.009 0.000 0.970 124 R CB -0.168 30.132 30.300 0.000 0.000 0.864 124 R HN 0.130 nan 8.270 nan 0.000 0.440 125 I N 1.882 122.468 120.570 0.026 0.000 2.127 125 I HA -0.243 3.927 4.170 -0.000 0.000 0.241 125 I C 1.160 177.302 176.117 0.041 0.000 1.075 125 I CA 1.321 62.662 61.300 0.068 0.000 1.334 125 I CB -1.013 37.064 38.000 0.128 0.000 1.040 125 I HN 0.240 nan 8.210 nan 0.000 0.405 126 R N 1.999 122.513 120.500 0.025 0.000 2.594 126 R HA 0.484 4.824 4.340 -0.000 0.000 0.272 126 R C 0.236 176.535 176.300 -0.003 0.000 1.074 126 R CA 0.338 56.445 56.100 0.011 0.000 1.105 126 R CB 0.657 30.959 30.300 0.004 0.000 1.008 126 R HN 0.266 nan 8.270 nan 0.000 0.472 127 A N 0.000 122.816 122.820 -0.007 0.000 2.254 127 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 127 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 127 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 127 A HN 0.000 nan 8.150 nan 0.000 0.486