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 2ooj_1_B DATA FIRST_RESID 2 DATA SEQUENCE EXTKVTGKFD VKLTPENAYA TGVGGVNLGR XALDKTFYGE LEARSQGEXL DATA SEQUENCE SAXTAVKGSA GYVAIEQVVG KLCGRQGSFV LQHFGIXTDG QNRLHLEVVP DATA SEQUENCE HSGAGELTGL YGTXAISIEN GQHFYEFSFC FEPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.534 176.600 -0.110 0.000 1.382 2 E CA 0.000 56.356 56.400 -0.073 0.000 0.976 2 E CB 0.000 29.663 29.700 -0.061 0.000 0.812 5 K N 2.816 123.127 120.400 -0.150 0.000 2.450 5 K HA 0.756 5.076 4.320 0.001 0.000 0.257 5 K C -0.530 176.137 176.600 0.112 0.000 0.953 5 K CA -0.710 55.578 56.287 0.002 0.000 0.844 5 K CB 0.997 33.506 32.500 0.015 0.000 1.103 5 K HN 0.511 nan 8.250 nan 0.000 0.429 6 V N 0.266 120.335 119.914 0.259 0.000 2.715 6 V HA 0.705 4.826 4.120 0.001 0.000 0.310 6 V C -0.666 175.618 176.094 0.317 0.000 1.054 6 V CA -0.456 62.033 62.300 0.315 0.000 0.928 6 V CB 1.740 33.834 31.823 0.452 0.000 1.007 6 V HN 0.720 nan 8.190 nan 0.000 0.437 7 T N 2.328 116.978 114.554 0.159 0.000 2.893 7 T HA 0.941 5.291 4.350 0.001 0.000 0.291 7 T C 0.049 174.610 174.700 -0.231 0.000 1.028 7 T CA -0.005 62.057 62.100 -0.063 0.000 0.995 7 T CB 1.643 70.518 68.868 0.013 0.000 1.051 7 T HN 1.592 nan 8.240 nan 0.000 0.470 8 G N 1.214 109.609 108.800 -0.675 0.000 2.451 8 G HA2 0.513 4.473 3.960 0.001 0.000 0.292 8 G HA3 0.513 4.473 3.960 0.001 0.000 0.292 8 G C -1.851 172.910 174.900 -0.231 0.000 1.427 8 G CA -0.965 43.925 45.100 -0.351 0.000 0.792 8 G HN 0.606 nan 8.290 nan 0.000 0.498 9 K N -0.470 119.950 120.400 0.033 0.000 2.154 9 K HA 0.644 4.964 4.320 0.001 0.000 0.264 9 K C -0.807 176.047 176.600 0.423 0.000 1.008 9 K CA -0.279 55.914 56.287 -0.157 0.000 0.937 9 K CB 1.177 33.516 32.500 -0.269 0.000 1.002 9 K HN 0.526 nan 8.250 nan 0.000 0.469 10 F N -1.334 118.671 119.950 0.091 0.000 2.613 10 F HA 0.511 5.038 4.527 0.001 0.000 0.310 10 F C -1.267 174.513 175.800 -0.033 0.000 1.085 10 F CA -1.216 56.778 58.000 -0.009 0.000 0.945 10 F CB 1.536 40.299 39.000 -0.396 0.000 1.298 10 F HN 0.260 nan 8.300 nan 0.000 0.455 11 D N 1.593 122.023 120.400 0.049 0.000 2.342 11 D HA 0.566 5.206 4.640 0.001 0.000 0.243 11 D C -1.269 175.045 176.300 0.023 0.000 1.019 11 D CA -0.428 53.561 54.000 -0.018 0.000 0.864 11 D CB 2.780 43.612 40.800 0.054 0.000 1.315 11 D HN 0.618 nan 8.370 nan 0.000 0.468 12 V N 0.835 120.749 119.914 0.001 0.000 2.789 12 V HA 0.450 4.570 4.120 0.001 0.000 0.311 12 V C -1.256 174.822 176.094 -0.027 0.000 1.073 12 V CA -0.693 61.602 62.300 -0.008 0.000 0.921 12 V CB 2.138 33.968 31.823 0.012 0.000 1.009 12 V HN 0.435 nan 8.190 nan 0.000 0.426 13 K N 6.313 126.692 120.400 -0.035 0.000 2.323 13 K HA 0.607 4.927 4.320 0.001 0.000 0.259 13 K C -1.651 174.923 176.600 -0.043 0.000 0.947 13 K CA -0.672 55.595 56.287 -0.034 0.000 0.819 13 K CB 1.436 33.919 32.500 -0.028 0.000 1.109 13 K HN 0.743 nan 8.250 nan 0.000 0.429 14 L N 3.841 125.037 121.223 -0.044 0.000 2.280 14 L HA 0.339 4.679 4.340 0.001 0.000 0.287 14 L C -0.409 176.438 176.870 -0.039 0.000 1.023 14 L CA -0.696 54.113 54.840 -0.051 0.000 0.819 14 L CB 1.881 43.902 42.059 -0.063 0.000 1.212 14 L HN 0.618 nan 8.230 nan 0.000 0.420 15 T N 3.723 118.256 114.554 -0.035 0.000 2.756 15 T HA 0.358 4.709 4.350 0.001 0.000 0.290 15 T C -2.393 172.293 174.700 -0.024 0.000 0.985 15 T CA -1.358 60.726 62.100 -0.027 0.000 0.955 15 T CB 1.384 70.238 68.868 -0.023 0.000 0.930 15 T HN 0.255 nan 8.240 nan 0.000 0.451 16 P HA 0.256 nan 4.420 nan 0.000 0.268 16 P C -0.191 177.103 177.300 -0.011 0.000 1.205 16 P CA -0.119 62.971 63.100 -0.016 0.000 0.771 16 P CB 0.740 32.431 31.700 -0.014 0.000 0.858 17 E N 0.679 120.875 120.200 -0.006 0.000 2.423 17 E HA 0.270 4.620 4.350 0.001 0.000 0.269 17 E C -0.529 176.075 176.600 0.008 0.000 0.948 17 E CA -1.042 55.359 56.400 0.000 0.000 0.802 17 E CB 1.401 31.101 29.700 0.001 0.000 1.339 17 E HN 0.352 nan 8.360 nan 0.000 0.445 18 N N 0.930 119.639 118.700 0.016 0.000 2.411 18 N HA 0.188 4.928 4.740 0.001 0.000 0.259 18 N C -1.076 174.459 175.510 0.043 0.000 1.103 18 N CA -0.077 52.987 53.050 0.024 0.000 0.954 18 N CB 0.797 39.299 38.487 0.025 0.000 1.085 18 N HN 0.505 nan 8.380 nan 0.000 0.485 19 A N 4.178 127.022 122.820 0.040 0.000 2.440 19 A HA -0.008 4.313 4.320 0.001 0.000 0.251 19 A C 0.786 178.428 177.584 0.095 0.000 1.089 19 A CA -0.369 51.708 52.037 0.065 0.000 0.779 19 A CB 0.188 19.214 19.000 0.043 0.000 1.022 19 A HN 0.863 nan 8.150 nan 0.000 0.492 20 Y N 2.895 123.195 120.300 -0.000 0.000 2.128 20 Y HA 0.047 4.597 4.550 -0.001 0.000 0.284 20 Y C 1.403 177.303 175.900 0.001 0.000 1.154 20 Y CA 1.746 59.847 58.100 0.001 0.000 1.149 20 Y CB -0.183 38.278 38.460 0.002 0.000 0.976 20 Y HN 0.758 nan 8.280 nan 0.000 0.505 21 A N -0.430 122.389 122.820 -0.001 0.000 2.264 21 A HA 0.583 4.903 4.320 0.001 0.000 0.304 21 A C -0.325 177.222 177.584 -0.062 0.000 1.100 21 A CA -0.053 51.931 52.037 -0.088 0.000 0.839 21 A CB 0.347 19.362 19.000 0.026 0.000 1.121 21 A HN 0.231 nan 8.150 nan 0.000 0.496 22 T N 0.770 115.282 114.554 -0.070 0.000 2.792 22 T HA 0.570 4.921 4.350 0.001 0.000 0.280 22 T C 0.474 175.158 174.700 -0.026 0.000 0.990 22 T CA 0.162 62.234 62.100 -0.046 0.000 0.960 22 T CB 1.458 70.291 68.868 -0.058 0.000 0.939 22 T HN 1.018 nan 8.240 nan 0.000 0.439 23 G N 1.542 110.333 108.800 -0.015 0.000 2.483 23 G HA2 0.540 4.500 3.960 0.001 0.000 0.248 23 G HA3 0.540 4.500 3.960 0.001 0.000 0.248 23 G C -0.091 174.803 174.900 -0.010 0.000 1.248 23 G CA -0.418 44.678 45.100 -0.008 0.000 0.838 23 G HN 0.846 nan 8.290 nan 0.000 0.566 24 V N -0.952 118.958 119.914 -0.006 0.000 3.141 24 V HA 0.914 5.035 4.120 0.001 0.000 0.312 24 V C 0.946 177.038 176.094 -0.002 0.000 1.157 24 V CA -0.225 62.071 62.300 -0.006 0.000 1.041 24 V CB 1.170 32.989 31.823 -0.008 0.000 1.071 24 V HN 2.292 nan 8.190 nan 0.000 0.441 25 G N -0.180 108.619 108.800 -0.002 0.000 2.198 25 G HA2 0.194 4.154 3.960 0.001 0.000 0.260 25 G HA3 0.194 4.154 3.960 0.001 0.000 0.260 25 G C 1.543 176.443 174.900 0.001 0.000 1.025 25 G CA 1.080 46.181 45.100 0.000 0.000 0.769 25 G HN 2.923 nan 8.290 nan 0.000 0.507 26 G N -3.047 105.753 108.800 -0.001 0.000 2.195 26 G HA2 -0.057 3.903 3.960 0.001 0.000 0.246 26 G HA3 -0.057 3.903 3.960 0.001 0.000 0.246 26 G C 0.558 175.458 174.900 0.001 0.000 0.984 26 G CA 0.442 45.542 45.100 0.000 0.000 0.633 26 G HN 1.644 nan 8.290 nan 0.000 0.525 27 V N 0.987 120.902 119.914 0.001 0.000 2.614 27 V HA 0.407 4.528 4.120 0.001 0.000 0.291 27 V C 0.415 176.509 176.094 -0.000 0.000 1.049 27 V CA 0.039 62.340 62.300 0.002 0.000 1.038 27 V CB 1.287 33.111 31.823 0.003 0.000 0.980 27 V HN 0.417 nan 8.190 nan 0.000 0.481 28 N N 4.337 123.037 118.700 0.000 0.000 2.407 28 N HA 0.597 5.338 4.740 0.001 0.000 0.277 28 N C -1.097 174.414 175.510 0.002 0.000 0.995 28 N CA -0.520 52.530 53.050 -0.001 0.000 0.903 28 N CB 1.504 39.989 38.487 -0.002 0.000 1.218 28 N HN 0.540 nan 8.380 nan 0.000 0.487 29 L N 1.251 122.475 121.223 0.003 0.000 2.322 29 L HA 0.791 5.131 4.340 0.001 0.000 0.279 29 L C 0.750 177.625 176.870 0.009 0.000 1.036 29 L CA -0.812 54.033 54.840 0.010 0.000 0.807 29 L CB 1.590 43.657 42.059 0.014 0.000 1.226 29 L HN 0.541 nan 8.230 nan 0.000 0.433 30 G N 1.582 110.390 108.800 0.013 0.000 2.619 30 G HA2 0.712 4.673 3.960 0.001 0.000 0.296 30 G HA3 0.712 4.673 3.960 0.001 0.000 0.296 30 G C -1.643 173.266 174.900 0.015 0.000 1.334 30 G CA -0.528 44.577 45.100 0.008 0.000 0.934 30 G HN 0.565 nan 8.290 nan 0.000 0.476 34 L N 2.115 123.307 121.223 -0.053 0.000 2.341 34 L HA 0.589 4.930 4.340 0.001 0.000 0.278 34 L C -1.059 175.777 176.870 -0.057 0.000 1.005 34 L CA -0.673 54.128 54.840 -0.064 0.000 0.818 34 L CB 2.004 44.014 42.059 -0.083 0.000 1.259 34 L HN 0.674 nan 8.230 nan 0.000 0.418 35 D N 3.878 124.244 120.400 -0.056 0.000 2.620 35 D HA 0.392 5.032 4.640 0.001 0.000 0.252 35 D C -0.806 175.453 176.300 -0.069 0.000 1.207 35 D CA -0.453 53.513 54.000 -0.055 0.000 0.884 35 D CB 2.656 43.430 40.800 -0.044 0.000 1.262 35 D HN 0.377 nan 8.370 nan 0.000 0.552 36 K N 0.824 121.169 120.400 -0.093 0.000 2.385 36 K HA 0.616 4.936 4.320 0.001 0.000 0.248 36 K C -0.722 175.761 176.600 -0.194 0.000 0.955 36 K CA -0.745 55.442 56.287 -0.165 0.000 0.816 36 K CB 2.574 34.894 32.500 -0.301 0.000 1.250 36 K HN 0.146 nan 8.250 nan 0.000 0.434 37 T N 1.790 116.182 114.554 -0.269 0.000 2.841 37 T HA 0.489 4.839 4.350 0.001 0.000 0.285 37 T C -0.981 173.420 174.700 -0.499 0.000 0.991 37 T CA -0.603 61.300 62.100 -0.328 0.000 0.966 37 T CB 0.329 69.003 68.868 -0.322 0.000 0.962 37 T HN 0.230 nan 8.240 nan 0.000 0.438 38 F N 2.128 121.883 119.950 -0.326 0.000 2.450 38 F HA 0.661 5.188 4.527 0.000 0.000 0.332 38 F C -0.315 175.289 175.800 -0.326 0.000 1.093 38 F CA -0.831 57.053 58.000 -0.193 0.000 1.003 38 F CB 1.173 39.997 39.000 -0.293 0.000 1.151 38 F HN 0.481 nan 8.300 nan 0.000 0.474 39 Y N 0.338 120.883 120.300 0.409 0.000 2.536 39 Y HA 0.694 5.244 4.550 0.001 0.000 0.347 39 Y C 0.681 176.800 175.900 0.365 0.000 1.000 39 Y CA -0.514 57.757 58.100 0.285 0.000 1.051 39 Y CB 1.843 40.409 38.460 0.177 0.000 1.259 39 Y HN 0.841 nan 8.280 nan 0.000 0.468 40 G N 1.137 110.188 108.800 0.419 0.000 2.513 40 G HA2 -0.229 3.732 3.960 0.001 0.000 0.227 40 G HA3 -0.229 3.732 3.960 0.001 0.000 0.227 40 G C 0.727 175.812 174.900 0.308 0.000 1.176 40 G CA 0.067 45.374 45.100 0.344 0.000 0.967 40 G HN 0.491 nan 8.290 nan 0.000 0.587 41 E N -0.255 120.152 120.200 0.345 0.000 2.153 41 E HA -0.047 4.304 4.350 0.001 0.000 0.194 41 E C 1.228 177.973 176.600 0.240 0.000 0.988 41 E CA 1.055 57.627 56.400 0.288 0.000 0.811 41 E CB 0.007 29.902 29.700 0.325 0.000 0.746 41 E HN 0.382 nan 8.360 nan 0.000 0.466 42 L N 1.833 123.221 121.223 0.274 0.000 2.264 42 L HA 0.201 4.542 4.340 0.001 0.000 0.287 42 L C -0.451 176.463 176.870 0.072 0.000 1.039 42 L CA -0.106 54.748 54.840 0.022 0.000 0.829 42 L CB 1.060 42.894 42.059 -0.377 0.000 1.211 42 L HN -0.209 nan 8.230 nan 0.000 0.427 43 E N 4.666 124.899 120.200 0.055 0.000 2.101 43 E HA 0.709 5.060 4.350 0.001 0.000 0.260 43 E C -1.334 175.257 176.600 -0.015 0.000 0.897 43 E CA -0.361 56.069 56.400 0.050 0.000 0.744 43 E CB 0.895 30.643 29.700 0.079 0.000 1.140 43 E HN 0.802 nan 8.360 nan 0.000 0.419 44 A N 4.366 127.168 122.820 -0.030 0.000 2.586 44 A HA 0.646 4.967 4.320 0.001 0.000 0.290 44 A C -1.242 176.341 177.584 -0.003 0.000 1.086 44 A CA -0.846 51.161 52.037 -0.051 0.000 0.665 44 A CB 1.421 20.325 19.000 -0.161 0.000 1.279 44 A HN 0.566 nan 8.150 nan 0.000 0.423 45 R N -0.075 120.401 120.500 -0.041 0.000 2.803 45 R HA 0.807 5.147 4.340 0.001 0.000 0.276 45 R C -0.702 175.572 176.300 -0.043 0.000 0.978 45 R CA -0.238 55.841 56.100 -0.034 0.000 0.939 45 R CB 2.180 32.443 30.300 -0.061 0.000 1.179 45 R HN 1.044 nan 8.270 nan 0.000 0.472 46 S N 0.814 116.498 115.700 -0.026 0.000 2.564 46 S HA 0.446 4.916 4.470 0.001 0.000 0.274 46 S C -1.022 173.544 174.600 -0.056 0.000 1.124 46 S CA -0.981 57.187 58.200 -0.054 0.000 0.869 46 S CB 2.619 65.817 63.200 -0.004 0.000 1.105 46 S HN 0.536 nan 8.310 nan 0.000 0.472 47 Q N 0.098 119.859 119.800 -0.066 0.000 2.372 47 Q HA 0.745 5.086 4.340 0.001 0.000 0.273 47 Q C -0.236 175.732 176.000 -0.053 0.000 1.078 47 Q CA -0.898 54.871 55.803 -0.055 0.000 0.806 47 Q CB 2.352 31.060 28.738 -0.051 0.000 1.332 47 Q HN 1.128 nan 8.270 nan 0.000 0.435 48 G N 1.143 109.914 108.800 -0.048 0.000 2.435 48 G HA2 0.390 4.350 3.960 0.001 0.000 0.296 48 G HA3 0.390 4.350 3.960 0.001 0.000 0.296 48 G C -1.460 173.413 174.900 -0.044 0.000 1.240 48 G CA -0.501 44.573 45.100 -0.043 0.000 0.872 48 G HN 0.493 nan 8.290 nan 0.000 0.480 52 S N 0.825 116.554 115.700 0.049 0.000 2.569 52 S HA 1.004 5.474 4.470 0.001 0.000 0.280 52 S C -0.657 173.960 174.600 0.028 0.000 1.111 52 S CA -0.209 58.024 58.200 0.055 0.000 0.887 52 S CB 2.715 65.935 63.200 0.033 0.000 1.095 52 S HN 0.972 nan 8.310 nan 0.000 0.476 56 A N -0.018 122.805 122.820 0.005 0.000 2.206 56 A HA 0.536 4.856 4.320 0.001 0.000 0.211 56 A C 0.815 178.402 177.584 0.006 0.000 1.158 56 A CA 0.536 52.575 52.037 0.005 0.000 0.761 56 A CB -0.419 18.584 19.000 0.004 0.000 0.801 56 A HN 0.878 nan 8.150 nan 0.000 0.473 57 V N 2.107 122.025 119.914 0.008 0.000 2.370 57 V HA 0.167 4.288 4.120 0.001 0.000 0.283 57 V C -0.105 175.996 176.094 0.011 0.000 1.023 57 V CA -1.164 61.141 62.300 0.009 0.000 0.857 57 V CB 1.336 33.166 31.823 0.011 0.000 0.985 57 V HN 0.246 nan 8.190 nan 0.000 0.443 58 K N 3.296 123.702 120.400 0.010 0.000 2.491 58 K HA 0.127 4.448 4.320 0.001 0.000 0.279 58 K C 1.297 177.906 176.600 0.015 0.000 1.026 58 K CA 1.156 57.450 56.287 0.011 0.000 1.070 58 K CB 0.170 32.676 32.500 0.010 0.000 0.887 58 K HN 1.217 nan 8.250 nan 0.000 0.481 59 G N 1.870 110.680 108.800 0.017 0.000 2.157 59 G HA2 -0.240 3.720 3.960 0.001 0.000 0.248 59 G HA3 -0.240 3.720 3.960 0.001 0.000 0.248 59 G C -0.114 174.802 174.900 0.026 0.000 0.979 59 G CA 0.218 45.332 45.100 0.023 0.000 0.650 59 G HN 0.473 nan 8.290 nan 0.000 0.529 60 S N 0.280 115.993 115.700 0.022 0.000 2.596 60 S HA 0.898 5.368 4.470 0.001 0.000 0.318 60 S C 0.207 174.819 174.600 0.019 0.000 1.097 60 S CA 0.392 58.605 58.200 0.021 0.000 1.080 60 S CB 1.713 64.923 63.200 0.018 0.000 0.991 60 S HN 1.795 nan 8.310 nan 0.000 0.471 61 A N 2.369 125.201 122.820 0.021 0.000 2.540 61 A HA 0.940 5.261 4.320 0.001 0.000 0.291 61 A C -0.618 176.972 177.584 0.010 0.000 1.083 61 A CA -0.540 51.508 52.037 0.020 0.000 0.650 61 A CB 0.966 19.984 19.000 0.031 0.000 1.292 61 A HN 0.988 nan 8.150 nan 0.000 0.435 62 G N -1.131 107.670 108.800 0.001 0.000 2.612 62 G HA2 0.774 4.735 3.960 0.001 0.000 0.298 62 G HA3 0.774 4.735 3.960 0.001 0.000 0.298 62 G C -1.292 173.626 174.900 0.030 0.000 1.336 62 G CA -0.070 44.993 45.100 -0.062 0.000 0.953 62 G HN 2.012 nan 8.290 nan 0.000 0.482 63 Y N -0.542 119.654 120.300 -0.174 0.000 2.597 63 Y HA 0.803 5.353 4.550 0.000 0.000 0.340 63 Y C -0.894 174.920 175.900 -0.143 0.000 1.097 63 Y CA -1.526 56.498 58.100 -0.126 0.000 1.037 63 Y CB 1.757 40.170 38.460 -0.078 0.000 1.305 63 Y HN 1.044 nan 8.280 nan 0.000 0.463 64 V N -0.410 119.428 119.914 -0.126 0.000 3.078 64 V HA 1.086 5.206 4.120 0.001 0.000 0.311 64 V C -0.946 175.173 176.094 0.041 0.000 1.138 64 V CA -0.576 61.647 62.300 -0.130 0.000 1.007 64 V CB 1.183 32.992 31.823 -0.022 0.000 1.045 64 V HN 1.896 nan 8.190 nan 0.000 0.432 65 A N 2.662 125.497 122.820 0.025 0.000 2.608 65 A HA 0.900 5.221 4.320 0.001 0.000 0.292 65 A C -1.510 176.103 177.584 0.048 0.000 1.066 65 A CA -0.556 51.460 52.037 -0.036 0.000 0.676 65 A CB 1.582 20.409 19.000 -0.289 0.000 1.277 65 A HN 1.133 nan 8.150 nan 0.000 0.413 66 I N 1.255 121.841 120.570 0.027 0.000 2.569 66 I HA 0.445 4.616 4.170 0.001 0.000 0.290 66 I C -0.591 175.538 176.117 0.020 0.000 1.088 66 I CA -0.302 61.036 61.300 0.063 0.000 1.047 66 I CB 2.290 40.315 38.000 0.042 0.000 1.237 66 I HN 0.912 nan 8.210 nan 0.000 0.421 67 E N 5.291 125.512 120.200 0.035 0.000 2.293 67 E HA 0.498 4.849 4.350 0.001 0.000 0.270 67 E C -1.275 175.284 176.600 -0.069 0.000 0.879 67 E CA -1.062 55.328 56.400 -0.015 0.000 0.756 67 E CB 2.433 32.136 29.700 0.005 0.000 1.208 67 E HN 0.348 nan 8.360 nan 0.000 0.428 68 Q N 2.185 121.925 119.800 -0.101 0.000 2.331 68 Q HA 0.324 4.665 4.340 0.001 0.000 0.257 68 Q C -1.479 174.373 176.000 -0.247 0.000 0.957 68 Q CA -0.581 55.125 55.803 -0.162 0.000 0.923 68 Q CB 1.552 30.225 28.738 -0.109 0.000 1.212 68 Q HN 0.505 nan 8.270 nan 0.000 0.443 69 V N 4.705 124.341 119.914 -0.463 0.000 2.472 69 V HA 0.634 4.754 4.120 0.001 0.000 0.290 69 V C -0.497 175.279 176.094 -0.529 0.000 1.037 69 V CA -0.725 61.200 62.300 -0.625 0.000 0.908 69 V CB 1.694 32.755 31.823 -1.270 0.000 0.985 69 V HN 0.623 nan 8.190 nan 0.000 0.454 70 V N 3.384 123.097 119.914 -0.334 0.000 2.623 70 V HA 1.007 5.128 4.120 0.001 0.000 0.304 70 V C 0.400 176.404 176.094 -0.150 0.000 1.054 70 V CA 0.474 62.651 62.300 -0.205 0.000 0.882 70 V CB 1.117 32.864 31.823 -0.127 0.000 1.002 70 V HN 1.240 nan 8.190 nan 0.000 0.424 71 G N 4.443 113.183 108.800 -0.100 0.000 2.455 71 G HA2 0.289 4.250 3.960 0.001 0.000 0.223 71 G HA3 0.289 4.250 3.960 0.001 0.000 0.223 71 G C -1.689 173.206 174.900 -0.009 0.000 1.226 71 G CA -0.746 44.321 45.100 -0.055 0.000 0.948 71 G HN 0.511 nan 8.290 nan 0.000 0.478 72 K N -0.295 120.107 120.400 0.004 0.000 2.324 72 K HA 0.658 4.978 4.320 0.001 0.000 0.253 72 K C -1.673 174.950 176.600 0.038 0.000 0.932 72 K CA -0.738 55.570 56.287 0.034 0.000 0.799 72 K CB 2.595 35.120 32.500 0.041 0.000 1.154 72 K HN 0.373 nan 8.250 nan 0.000 0.425 73 L N 3.168 124.417 121.223 0.044 0.000 2.343 73 L HA 0.298 4.638 4.340 0.001 0.000 0.278 73 L C -0.609 176.296 176.870 0.058 0.000 0.996 73 L CA -0.100 54.743 54.840 0.004 0.000 0.831 73 L CB 0.910 42.893 42.059 -0.126 0.000 1.232 73 L HN 0.912 nan 8.230 nan 0.000 0.413 74 C N 4.770 124.136 119.300 0.109 0.000 4.028 74 C HA -0.026 4.435 4.460 0.001 0.000 0.300 74 C C 1.655 176.708 174.990 0.104 0.000 1.399 74 C CA 0.958 60.063 59.018 0.146 0.000 2.051 74 C CB -2.700 25.171 27.740 0.220 0.000 1.318 74 C HN 1.618 nan 8.230 nan 0.000 0.696 75 G N -0.515 108.336 108.800 0.086 0.000 2.225 75 G HA2 -0.268 3.692 3.960 0.001 0.000 0.254 75 G HA3 -0.268 3.692 3.960 0.001 0.000 0.254 75 G C 0.036 174.967 174.900 0.051 0.000 0.988 75 G CA 0.512 45.651 45.100 0.065 0.000 0.625 75 G HN 0.759 nan 8.290 nan 0.000 0.527 76 R N 0.367 120.900 120.500 0.056 0.000 2.312 76 R HA 0.543 4.884 4.340 0.001 0.000 0.311 76 R C 0.000 176.334 176.300 0.056 0.000 1.004 76 R CA -0.649 55.479 56.100 0.046 0.000 0.902 76 R CB 1.193 31.517 30.300 0.041 0.000 1.073 76 R HN 0.259 nan 8.270 nan 0.000 0.457 77 Q N 1.533 121.360 119.800 0.045 0.000 2.267 77 Q HA 0.511 4.851 4.340 0.001 0.000 0.255 77 Q C -0.379 175.654 176.000 0.056 0.000 0.923 77 Q CA 0.161 55.988 55.803 0.041 0.000 0.925 77 Q CB 1.587 30.341 28.738 0.027 0.000 1.195 77 Q HN 0.797 nan 8.270 nan 0.000 0.417 78 G N 1.376 110.212 108.800 0.061 0.000 2.500 78 G HA2 0.580 4.540 3.960 0.001 0.000 0.299 78 G HA3 0.580 4.540 3.960 0.001 0.000 0.299 78 G C -1.451 173.478 174.900 0.048 0.000 1.242 78 G CA -0.206 44.940 45.100 0.076 0.000 0.859 78 G HN 1.029 nan 8.290 nan 0.000 0.481 79 S N -1.276 114.471 115.700 0.077 0.000 2.607 79 S HA 0.917 5.388 4.470 0.001 0.000 0.273 79 S C -1.027 173.653 174.600 0.134 0.000 1.148 79 S CA -0.579 57.606 58.200 -0.024 0.000 0.833 79 S CB 2.068 65.229 63.200 -0.064 0.000 1.130 79 S HN 2.016 nan 8.310 nan 0.000 0.470 80 F N -2.057 117.837 119.950 -0.094 0.000 2.773 80 F HA 0.813 5.340 4.527 0.001 0.000 0.314 80 F C -1.881 173.855 175.800 -0.106 0.000 1.160 80 F CA -1.370 56.574 58.000 -0.093 0.000 0.920 80 F CB 0.657 39.586 39.000 -0.118 0.000 1.323 80 F HN 0.486 nan 8.300 nan 0.000 0.457 81 V N 2.571 122.539 119.914 0.089 0.000 2.483 81 V HA 0.532 4.652 4.120 0.001 0.000 0.295 81 V C -0.318 175.822 176.094 0.076 0.000 1.035 81 V CA -0.691 61.611 62.300 0.003 0.000 0.896 81 V CB 1.618 33.450 31.823 0.016 0.000 0.986 81 V HN 0.681 nan 8.190 nan 0.000 0.447 82 L N 4.355 125.583 121.223 0.009 0.000 2.317 82 L HA 0.620 4.961 4.340 0.001 0.000 0.281 82 L C -0.237 176.675 176.870 0.070 0.000 1.024 82 L CA -0.246 54.592 54.840 -0.005 0.000 0.810 82 L CB 1.668 43.676 42.059 -0.084 0.000 1.240 82 L HN 0.646 nan 8.230 nan 0.000 0.427 83 Q N 2.870 122.685 119.800 0.024 0.000 2.310 83 Q HA 0.381 4.721 4.340 0.001 0.000 0.270 83 Q C -1.488 174.566 176.000 0.091 0.000 1.025 83 Q CA -0.590 55.288 55.803 0.125 0.000 0.772 83 Q CB 1.385 30.171 28.738 0.079 0.000 1.253 83 Q HN 0.610 nan 8.270 nan 0.000 0.450 84 H N 3.206 122.288 119.070 0.020 0.000 2.492 84 H HA 0.445 5.001 4.556 0.001 0.000 0.345 84 H C -1.458 173.859 175.328 -0.018 0.000 1.136 84 H CA -0.708 55.331 56.048 -0.014 0.000 1.202 84 H CB 1.695 31.445 29.762 -0.019 0.000 1.524 84 H HN 0.552 nan 8.280 nan 0.000 0.506 85 F N 1.345 121.239 119.950 -0.093 0.000 2.617 85 F HA 0.458 4.985 4.527 0.001 0.000 0.325 85 F C -0.952 174.714 175.800 -0.223 0.000 1.179 85 F CA -0.380 57.517 58.000 -0.171 0.000 0.965 85 F CB 1.623 40.608 39.000 -0.025 0.000 1.232 85 F HN 0.607 nan 8.300 nan 0.000 0.461 86 G N 7.163 115.568 108.800 -0.659 0.000 2.590 86 G HA2 0.664 4.624 3.960 0.001 0.000 0.310 86 G HA3 0.664 4.624 3.960 0.001 0.000 0.310 86 G C -1.487 173.206 174.900 -0.344 0.000 1.347 86 G CA -0.556 44.326 45.100 -0.363 0.000 0.963 86 G HN 0.516 nan 8.290 nan 0.000 0.494 90 D N 1.031 121.449 120.400 0.030 0.000 2.882 90 D HA -0.220 4.420 4.640 0.001 0.000 0.229 90 D C 1.307 177.625 176.300 0.031 0.000 1.167 90 D CA 2.488 56.504 54.000 0.028 0.000 0.759 90 D CB -1.478 39.338 40.800 0.027 0.000 1.088 90 D HN 1.701 nan 8.370 nan 0.000 0.425 91 G N 0.028 108.849 108.800 0.035 0.000 2.176 91 G HA2 -0.365 3.596 3.960 0.001 0.000 0.253 91 G HA3 -0.365 3.596 3.960 0.001 0.000 0.253 91 G C 0.124 175.054 174.900 0.049 0.000 0.979 91 G CA 0.557 45.680 45.100 0.038 0.000 0.641 91 G HN 0.636 nan 8.290 nan 0.000 0.530 92 Q N 0.598 120.429 119.800 0.052 0.000 2.398 92 Q HA 0.531 4.871 4.340 0.001 0.000 0.251 92 Q C -0.195 175.850 176.000 0.076 0.000 0.999 92 Q CA -0.816 55.024 55.803 0.062 0.000 0.874 92 Q CB 0.396 29.167 28.738 0.055 0.000 1.215 92 Q HN 0.221 nan 8.270 nan 0.000 0.470 93 N N 2.358 121.115 118.700 0.095 0.000 2.458 93 N HA 0.242 4.982 4.740 0.001 0.000 0.270 93 N C -1.169 174.413 175.510 0.121 0.000 1.102 93 N CA 0.182 53.304 53.050 0.119 0.000 0.967 93 N CB 0.768 39.352 38.487 0.162 0.000 1.078 93 N HN 0.650 nan 8.380 nan 0.000 0.471 94 R N 2.936 123.506 120.500 0.117 0.000 2.215 94 R HA 0.540 4.880 4.340 0.001 0.000 0.337 94 R C -0.955 175.438 176.300 0.155 0.000 1.010 94 R CA -0.693 55.483 56.100 0.127 0.000 0.871 94 R CB 0.153 30.524 30.300 0.119 0.000 1.134 94 R HN 0.596 nan 8.270 nan 0.000 0.477 95 L N 1.859 123.180 121.223 0.165 0.000 2.313 95 L HA 0.530 4.870 4.340 0.001 0.000 0.283 95 L C -0.581 176.401 176.870 0.187 0.000 1.013 95 L CA -1.009 53.935 54.840 0.172 0.000 0.816 95 L CB 1.818 43.986 42.059 0.181 0.000 1.236 95 L HN 0.781 nan 8.230 nan 0.000 0.419 96 H N 4.873 124.013 119.070 0.116 0.000 2.519 96 H HA 0.675 5.232 4.556 0.001 0.000 0.316 96 H C -1.579 173.758 175.328 0.014 0.000 1.065 96 H CA -0.429 55.656 56.048 0.061 0.000 1.264 96 H CB 1.320 31.107 29.762 0.041 0.000 1.413 96 H HN 0.604 nan 8.280 nan 0.000 0.465 97 L N 5.809 126.710 121.223 -0.536 0.000 2.491 97 L HA 0.377 4.718 4.340 0.001 0.000 0.267 97 L C -1.274 175.289 176.870 -0.512 0.000 0.971 97 L CA -0.372 54.190 54.840 -0.463 0.000 0.857 97 L CB 1.294 43.130 42.059 -0.372 0.000 1.226 97 L HN 0.920 nan 8.230 nan 0.000 0.408 98 E N 3.661 123.602 120.200 -0.432 0.000 2.393 98 E HA 0.630 4.980 4.350 0.001 0.000 0.273 98 E C -1.494 174.993 176.600 -0.188 0.000 0.918 98 E CA -1.102 55.108 56.400 -0.317 0.000 0.773 98 E CB 2.098 31.627 29.700 -0.285 0.000 1.275 98 E HN 0.260 nan 8.360 nan 0.000 0.451 99 V N 2.147 121.953 119.914 -0.179 0.000 2.572 99 V HA 0.042 4.163 4.120 0.001 0.000 0.291 99 V C 0.133 176.177 176.094 -0.082 0.000 1.039 99 V CA -0.468 61.770 62.300 -0.103 0.000 1.055 99 V CB 1.173 32.888 31.823 -0.180 0.000 0.969 99 V HN 0.526 nan 8.190 nan 0.000 0.482 100 V N 8.648 128.556 119.914 -0.010 0.000 2.521 100 V HA 0.129 4.250 4.120 0.001 0.000 0.286 100 V C -1.971 174.122 176.094 -0.001 0.000 1.034 100 V CA -1.305 60.999 62.300 0.008 0.000 1.045 100 V CB 0.779 32.624 31.823 0.037 0.000 0.974 100 V HN 0.801 nan 8.190 nan 0.000 0.480 101 P HA 0.068 nan 4.420 nan 0.000 0.262 101 P C 0.167 177.450 177.300 -0.029 0.000 1.182 101 P CA 0.579 63.620 63.100 -0.098 0.000 0.761 101 P CB 0.008 31.656 31.700 -0.087 0.000 0.795 102 H N -0.200 118.900 119.070 0.049 0.000 3.395 102 H HA -0.187 4.369 4.556 0.001 0.000 0.222 102 H C 1.229 176.586 175.328 0.049 0.000 1.099 102 H CA 1.050 57.127 56.048 0.048 0.000 1.182 102 H CB -2.030 27.756 29.762 0.041 0.000 1.188 102 H HN 0.489 nan 8.280 nan 0.000 0.317 103 S N -0.345 115.426 115.700 0.118 0.000 2.489 103 S HA 0.089 4.560 4.470 0.001 0.000 0.228 103 S C 1.642 176.316 174.600 0.124 0.000 0.995 103 S CA 0.160 58.425 58.200 0.107 0.000 0.934 103 S CB 0.255 63.510 63.200 0.092 0.000 0.771 103 S HN 0.624 nan 8.310 nan 0.000 0.522 104 G N 1.044 109.918 108.800 0.123 0.000 2.340 104 G HA2 0.528 4.489 3.960 0.001 0.000 0.245 104 G HA3 0.528 4.489 3.960 0.001 0.000 0.245 104 G C -0.241 174.742 174.900 0.137 0.000 1.294 104 G CA 0.083 45.268 45.100 0.142 0.000 0.896 104 G HN 0.766 nan 8.290 nan 0.000 0.522 105 A N 1.492 124.394 122.820 0.136 0.000 2.532 105 A HA 1.006 5.326 4.320 0.001 0.000 0.290 105 A C 0.845 178.489 177.584 0.100 0.000 1.143 105 A CA 0.475 52.573 52.037 0.102 0.000 0.728 105 A CB 0.947 19.989 19.000 0.069 0.000 1.317 105 A HN 2.553 nan 8.150 nan 0.000 0.414 106 G N 0.283 109.127 108.800 0.074 0.000 2.583 106 G HA2 -0.289 3.671 3.960 0.001 0.000 0.292 106 G HA3 -0.289 3.671 3.960 0.001 0.000 0.292 106 G C 0.527 175.471 174.900 0.074 0.000 1.203 106 G CA 0.801 45.938 45.100 0.062 0.000 0.987 106 G HN 0.950 nan 8.290 nan 0.000 0.554 107 E N 0.527 120.768 120.200 0.069 0.000 2.511 107 E HA 0.168 4.518 4.350 0.001 0.000 0.196 107 E C 1.987 178.664 176.600 0.127 0.000 1.066 107 E CA 0.347 56.782 56.400 0.058 0.000 0.871 107 E CB 0.015 29.732 29.700 0.029 0.000 0.863 107 E HN 0.436 nan 8.360 nan 0.000 0.520 108 L N 1.060 122.405 121.223 0.203 0.000 2.741 108 L HA 0.125 4.466 4.340 0.001 0.000 0.237 108 L C 0.432 177.495 176.870 0.322 0.000 1.178 108 L CA -0.235 54.816 54.840 0.351 0.000 0.973 108 L CB -0.001 42.208 42.059 0.249 0.000 1.255 108 L HN -0.104 nan 8.230 nan 0.000 0.498 109 T N 0.903 115.605 114.554 0.245 0.000 2.933 109 T HA 0.208 4.558 4.350 0.001 0.000 0.306 109 T C 1.295 176.176 174.700 0.301 0.000 1.045 109 T CA 1.143 63.368 62.100 0.209 0.000 1.143 109 T CB 0.873 69.828 68.868 0.145 0.000 1.003 109 T HN 0.635 nan 8.240 nan 0.000 0.540 110 G N 1.736 110.664 108.800 0.214 0.000 2.179 110 G HA2 -0.222 3.739 3.960 0.001 0.000 0.260 110 G HA3 -0.222 3.739 3.960 0.001 0.000 0.260 110 G C 0.062 174.977 174.900 0.025 0.000 0.977 110 G CA -0.011 45.205 45.100 0.192 0.000 0.641 110 G HN 0.759 nan 8.290 nan 0.000 0.533 111 L N 0.839 121.961 121.223 -0.169 0.000 2.499 111 L HA 0.616 4.957 4.340 0.001 0.000 0.273 111 L C 0.045 176.731 176.870 -0.307 0.000 1.195 111 L CA -0.679 53.801 54.840 -0.599 0.000 0.882 111 L CB 0.202 41.914 42.059 -0.577 0.000 1.133 111 L HN 0.291 nan 8.230 nan 0.000 0.483 112 Y N 4.653 124.691 120.300 -0.438 0.000 2.462 112 Y HA 0.785 5.336 4.550 0.001 0.000 0.346 112 Y C -0.035 175.713 175.900 -0.253 0.000 0.976 112 Y CA 0.010 57.947 58.100 -0.271 0.000 1.044 112 Y CB 1.861 40.198 38.460 -0.205 0.000 1.230 112 Y HN 0.798 nan 8.280 nan 0.000 0.455 113 G N 2.123 110.417 108.800 -0.843 0.000 2.368 113 G HA2 0.462 4.422 3.960 0.001 0.000 0.293 113 G HA3 0.462 4.422 3.960 0.001 0.000 0.293 113 G C -1.401 173.287 174.900 -0.354 0.000 1.467 113 G CA -0.375 44.398 45.100 -0.545 0.000 0.804 113 G HN 0.902 nan 8.290 nan 0.000 0.535 117 I N 2.064 122.792 120.570 0.263 0.000 2.466 117 I HA 0.630 4.801 4.170 0.001 0.000 0.289 117 I C 0.441 176.761 176.117 0.339 0.000 1.026 117 I CA -0.167 61.361 61.300 0.381 0.000 1.078 117 I CB 1.536 39.770 38.000 0.390 0.000 1.249 117 I HN 0.953 nan 8.210 nan 0.000 0.429 118 S N 6.740 122.669 115.700 0.381 0.000 2.740 118 S HA 0.868 5.338 4.470 0.001 0.000 0.300 118 S C -0.796 173.993 174.600 0.314 0.000 1.147 118 S CA -0.757 57.611 58.200 0.279 0.000 0.871 118 S CB 2.931 66.240 63.200 0.182 0.000 1.173 118 S HN 0.567 nan 8.310 nan 0.000 0.510 119 I N 0.003 120.682 120.570 0.182 0.000 2.692 119 I HA 0.584 4.754 4.170 0.001 0.000 0.293 119 I C -1.727 174.429 176.117 0.064 0.000 1.200 119 I CA -0.240 61.111 61.300 0.085 0.000 1.036 119 I CB 1.932 39.875 38.000 -0.095 0.000 1.258 119 I HN 0.963 nan 8.210 nan 0.000 0.421 120 E N 5.782 126.051 120.200 0.116 0.000 2.278 120 E HA 0.252 4.602 4.350 0.001 0.000 0.272 120 E C -0.573 176.064 176.600 0.062 0.000 0.890 120 E CA -0.579 55.847 56.400 0.043 0.000 0.770 120 E CB 1.302 30.960 29.700 -0.071 0.000 1.212 120 E HN 0.705 nan 8.360 nan 0.000 0.415 121 N N 3.221 121.923 118.700 0.004 0.000 2.716 121 N HA -0.255 4.485 4.740 0.001 0.000 0.250 121 N C 0.483 175.974 175.510 -0.032 0.000 1.033 121 N CA 2.062 55.108 53.050 -0.008 0.000 0.727 121 N CB -1.242 37.249 38.487 0.007 0.000 0.950 121 N HN 0.962 nan 8.380 nan 0.000 0.541 122 G N -1.609 107.148 108.800 -0.071 0.000 2.179 122 G HA2 -0.357 3.603 3.960 0.001 0.000 0.260 122 G HA3 -0.357 3.603 3.960 0.001 0.000 0.260 122 G C -0.164 174.611 174.900 -0.208 0.000 0.977 122 G CA 0.777 45.799 45.100 -0.130 0.000 0.641 122 G HN 0.848 nan 8.290 nan 0.000 0.533 123 Q N 1.190 120.890 119.800 -0.168 0.000 2.307 123 Q HA 0.564 4.904 4.340 0.001 0.000 0.262 123 Q C 0.010 175.815 176.000 -0.325 0.000 0.961 123 Q CA -0.795 54.853 55.803 -0.257 0.000 0.882 123 Q CB 0.495 29.121 28.738 -0.187 0.000 1.264 123 Q HN 0.424 nan 8.270 nan 0.000 0.446 124 H N 3.656 122.482 119.070 -0.408 0.000 2.652 124 H HA 0.244 4.801 4.556 0.001 0.000 0.349 124 H C -0.743 174.210 175.328 -0.626 0.000 1.099 124 H CA 0.566 56.301 56.048 -0.522 0.000 1.417 124 H CB 0.366 29.437 29.762 -1.153 0.000 1.457 124 H HN 0.537 nan 8.280 nan 0.000 0.568 125 F N 1.819 121.804 119.950 0.059 0.000 2.563 125 F HA 0.195 4.722 4.527 0.001 0.000 0.316 125 F C -0.259 175.846 175.800 0.509 0.000 1.076 125 F CA -1.087 57.030 58.000 0.194 0.000 0.921 125 F CB 1.228 40.261 39.000 0.054 0.000 1.209 125 F HN 0.404 nan 8.300 nan 0.000 0.462 126 Y N -0.744 119.980 120.300 0.706 0.000 2.420 126 Y HA 0.828 5.378 4.550 0.001 0.000 0.334 126 Y C -1.124 175.017 175.900 0.401 0.000 1.094 126 Y CA -1.301 57.105 58.100 0.510 0.000 1.126 126 Y CB 1.120 39.828 38.460 0.412 0.000 1.217 126 Y HN 0.495 nan 8.280 nan 0.000 0.462 127 E N 3.733 124.196 120.200 0.438 0.000 2.220 127 E HA 0.318 4.668 4.350 0.001 0.000 0.256 127 E C -2.073 174.798 176.600 0.453 0.000 0.881 127 E CA -0.429 56.179 56.400 0.346 0.000 0.766 127 E CB 1.331 31.162 29.700 0.217 0.000 1.187 127 E HN 0.549 nan 8.360 nan 0.000 0.419 128 F N 2.280 122.422 119.950 0.320 0.000 2.403 128 F HA 0.458 4.986 4.527 0.001 0.000 0.355 128 F C -0.703 175.244 175.800 0.246 0.000 1.119 128 F CA -1.332 56.810 58.000 0.236 0.000 1.007 128 F CB 1.131 40.255 39.000 0.207 0.000 1.194 128 F HN 0.181 nan 8.300 nan 0.000 0.443 129 S N 7.817 123.544 115.700 0.044 0.000 2.422 129 S HA 0.684 5.154 4.470 0.001 0.000 0.308 129 S C -0.840 173.572 174.600 -0.313 0.000 1.097 129 S CA -0.410 57.711 58.200 -0.131 0.000 1.099 129 S CB 0.273 63.450 63.200 -0.039 0.000 0.976 129 S HN 0.527 nan 8.310 nan 0.000 0.471 130 F N 0.313 119.945 119.950 -0.530 0.000 2.643 130 F HA 0.905 5.433 4.527 0.001 0.000 0.314 130 F C -0.391 175.236 175.800 -0.289 0.000 1.096 130 F CA -1.315 56.330 58.000 -0.592 0.000 0.953 130 F CB 0.468 38.795 39.000 -1.122 0.000 1.345 130 F HN 0.689 nan 8.300 nan 0.000 0.468 131 C N -0.457 118.766 119.300 -0.129 0.000 3.276 131 C HA 0.837 5.298 4.460 0.001 0.000 0.370 131 C C -1.887 173.020 174.990 -0.139 0.000 1.624 131 C CA -1.248 57.726 59.018 -0.073 0.000 1.179 131 C CB 1.297 28.995 27.740 -0.070 0.000 1.909 131 C HN 0.917 nan 8.230 nan 0.000 0.434 132 F N 1.173 121.144 119.950 0.034 0.000 2.551 132 F HA 0.584 5.112 4.527 0.001 0.000 0.316 132 F C 0.462 176.258 175.800 -0.007 0.000 1.089 132 F CA -0.269 57.754 58.000 0.038 0.000 0.915 132 F CB 1.604 40.629 39.000 0.042 0.000 1.186 132 F HN 0.564 nan 8.300 nan 0.000 0.456 133 E N 2.792 123.076 120.200 0.139 0.000 2.349 133 E HA 0.262 4.612 4.350 0.001 0.000 0.262 133 E C -2.281 174.375 176.600 0.093 0.000 1.088 133 E CA -1.640 54.794 56.400 0.056 0.000 0.899 133 E CB 0.200 29.911 29.700 0.019 0.000 1.044 133 E HN 0.240 nan 8.360 nan 0.000 0.420 134 P HA 0.113 nan 4.420 nan 0.000 0.271 134 P C -0.543 176.793 177.300 0.059 0.000 1.216 134 P CA -0.063 63.065 63.100 0.047 0.000 0.771 134 P CB 0.604 32.318 31.700 0.022 0.000 0.864 135 A N 0.000 122.851 122.820 0.052 0.000 2.254 135 A HA 0.000 4.320 4.320 0.001 0.000 0.244 135 A CA 0.000 52.069 52.037 0.052 0.000 0.836 135 A CB 0.000 19.021 19.000 0.035 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486