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 1m5q_1_W DATA FIRST_RESID 12 DATA SEQUENCE FVAELNNLLG REVQVVLSNG EVYKGVLHAV DNQLNIVLAN ASNKAGEKFN DATA SEQUENCE RVFIXYRYIV HIDSTERRID XREFAKQAEK IFPGXVKYIE ETNVVLIGDK DATA SEQUENCE VRVSEIGVEG VGPVAERAKR LFEEFLKR 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 12 F HA 0.000 nan 4.527 nan 0.000 0.279 12 F C 0.000 175.800 175.800 0.001 0.000 0.967 12 F CA 0.000 58.001 58.000 0.002 0.000 1.383 12 F CB 0.000 39.007 39.000 0.012 0.000 1.145 13 V N 0.910 120.875 119.914 0.085 0.000 2.287 13 V HA -0.318 3.799 4.120 -0.004 0.000 0.248 13 V C 2.686 178.830 176.094 0.083 0.000 1.053 13 V CA 2.689 65.036 62.300 0.077 0.000 1.027 13 V CB -0.759 31.065 31.823 0.001 0.000 0.646 13 V HN 0.677 nan 8.190 nan 0.000 0.447 14 A N -0.105 122.753 122.820 0.063 0.000 1.883 14 A HA -0.248 4.070 4.320 -0.004 0.000 0.217 14 A C 2.112 179.733 177.584 0.062 0.000 1.186 14 A CA 2.061 54.127 52.037 0.049 0.000 0.624 14 A CB -0.558 18.462 19.000 0.034 0.000 0.822 14 A HN 0.550 nan 8.150 nan 0.000 0.444 15 E N 0.197 120.453 120.200 0.092 0.000 2.085 15 E HA -0.135 4.213 4.350 -0.004 0.000 0.194 15 E C 1.911 178.548 176.600 0.062 0.000 0.994 15 E CA 1.183 57.628 56.400 0.075 0.000 0.801 15 E CB -0.402 29.354 29.700 0.093 0.000 0.743 15 E HN 0.646 nan 8.360 nan 0.000 0.453 16 L N 0.357 121.636 121.223 0.094 0.000 2.109 16 L HA -0.114 4.223 4.340 -0.004 0.000 0.207 16 L C 2.090 178.991 176.870 0.051 0.000 1.086 16 L CA 0.899 55.781 54.840 0.069 0.000 0.760 16 L CB -0.343 41.782 42.059 0.110 0.000 0.910 16 L HN 0.149 nan 8.230 nan 0.000 0.437 17 N N 0.392 119.122 118.700 0.051 0.000 2.205 17 N HA -0.177 4.560 4.740 -0.004 0.000 0.186 17 N C 1.454 176.976 175.510 0.021 0.000 1.015 17 N CA 0.938 54.006 53.050 0.030 0.000 0.862 17 N CB -0.029 38.472 38.487 0.024 0.000 0.986 17 N HN 0.209 nan 8.380 nan 0.000 0.429 18 N N -0.035 118.679 118.700 0.024 0.000 2.571 18 N HA -0.015 4.723 4.740 -0.004 0.000 0.189 18 N C 0.282 175.803 175.510 0.018 0.000 1.154 18 N CA 0.426 53.486 53.050 0.017 0.000 0.907 18 N CB 0.166 38.661 38.487 0.015 0.000 0.977 18 N HN 0.401 nan 8.380 nan 0.000 0.449 19 L N 0.458 121.694 121.223 0.022 0.000 2.910 19 L HA 0.282 4.619 4.340 -0.004 0.000 0.252 19 L C 0.133 177.018 176.870 0.025 0.000 1.195 19 L CA -0.193 54.662 54.840 0.024 0.000 1.003 19 L CB 0.205 42.277 42.059 0.022 0.000 1.328 19 L HN -0.062 nan 8.230 nan 0.000 0.540 20 L N 1.007 122.241 121.223 0.018 0.000 2.559 20 L HA 0.046 4.383 4.340 -0.004 0.000 0.274 20 L C 1.461 178.343 176.870 0.021 0.000 1.205 20 L CA 1.046 55.892 54.840 0.011 0.000 0.907 20 L CB 0.155 42.207 42.059 -0.011 0.000 1.153 20 L HN 0.459 nan 8.230 nan 0.000 0.490 21 G N 2.082 110.902 108.800 0.033 0.000 2.176 21 G HA2 -0.215 3.742 3.960 -0.004 0.000 0.253 21 G HA3 -0.215 3.742 3.960 -0.004 0.000 0.253 21 G C 0.337 175.264 174.900 0.046 0.000 0.979 21 G CA -0.391 44.736 45.100 0.045 0.000 0.641 21 G HN 0.481 nan 8.290 nan 0.000 0.530 22 R N 0.841 121.367 120.500 0.043 0.000 2.536 22 R HA 0.511 4.848 4.340 -0.004 0.000 0.279 22 R C 0.100 176.424 176.300 0.041 0.000 1.001 22 R CA -0.694 55.431 56.100 0.043 0.000 1.027 22 R CB 0.608 30.932 30.300 0.041 0.000 1.096 22 R HN 0.384 nan 8.270 nan 0.000 0.502 23 E N 1.843 122.067 120.200 0.039 0.000 2.316 23 E HA 0.241 4.589 4.350 -0.004 0.000 0.275 23 E C 0.235 176.856 176.600 0.035 0.000 1.029 23 E CA -0.299 56.123 56.400 0.038 0.000 0.871 23 E CB 1.180 30.901 29.700 0.034 0.000 1.022 23 E HN 0.389 nan 8.360 nan 0.000 0.418 24 V N -0.120 119.816 119.914 0.037 0.000 3.141 24 V HA 0.540 4.657 4.120 -0.004 0.000 0.312 24 V C -0.626 175.491 176.094 0.038 0.000 1.157 24 V CA -1.123 61.197 62.300 0.032 0.000 1.041 24 V CB 2.035 33.874 31.823 0.028 0.000 1.071 24 V HN 0.658 nan 8.190 nan 0.000 0.441 25 Q N 0.667 120.487 119.800 0.033 0.000 2.353 25 Q HA 0.773 5.110 4.340 -0.004 0.000 0.268 25 Q C -2.049 173.962 176.000 0.018 0.000 1.045 25 Q CA -0.689 55.134 55.803 0.034 0.000 0.811 25 Q CB 2.413 31.169 28.738 0.030 0.000 1.305 25 Q HN 0.801 nan 8.270 nan 0.000 0.447 26 V N 4.063 123.994 119.914 0.029 0.000 2.483 26 V HA 0.380 4.497 4.120 -0.004 0.000 0.297 26 V C -0.593 175.481 176.094 -0.033 0.000 1.027 26 V CA -0.768 61.532 62.300 -0.000 0.000 0.855 26 V CB 1.779 33.634 31.823 0.053 0.000 0.995 26 V HN 0.654 nan 8.190 nan 0.000 0.424 27 V N 6.597 126.391 119.914 -0.201 0.000 2.407 27 V HA 0.461 4.579 4.120 -0.004 0.000 0.278 27 V C 0.055 176.099 176.094 -0.083 0.000 1.037 27 V CA -0.367 61.808 62.300 -0.208 0.000 0.900 27 V CB 1.418 32.917 31.823 -0.541 0.000 0.983 27 V HN 0.620 nan 8.190 nan 0.000 0.459 28 L N 3.701 124.939 121.223 0.024 0.000 2.344 28 L HA 0.411 4.748 4.340 -0.004 0.000 0.272 28 L C 1.510 178.438 176.870 0.096 0.000 1.035 28 L CA -0.414 54.477 54.840 0.085 0.000 0.807 28 L CB 1.780 43.906 42.059 0.113 0.000 1.237 28 L HN 0.761 nan 8.230 nan 0.000 0.442 29 S N -0.372 115.422 115.700 0.156 0.000 2.507 29 S HA -0.130 4.337 4.470 -0.004 0.000 0.235 29 S C 1.138 175.818 174.600 0.134 0.000 0.988 29 S CA 0.798 59.090 58.200 0.152 0.000 0.944 29 S CB -0.526 62.782 63.200 0.179 0.000 0.762 29 S HN 0.853 nan 8.310 nan 0.000 0.526 30 N N 1.324 120.090 118.700 0.110 0.000 2.383 30 N HA 0.201 4.939 4.740 -0.004 0.000 0.192 30 N C 1.229 176.765 175.510 0.044 0.000 1.141 30 N CA 0.706 53.789 53.050 0.055 0.000 0.851 30 N CB -0.451 38.030 38.487 -0.009 0.000 0.976 30 N HN 0.591 nan 8.380 nan 0.000 0.465 31 G N -0.521 108.310 108.800 0.052 0.000 2.194 31 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.236 31 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.236 31 G C -0.291 174.622 174.900 0.022 0.000 0.987 31 G CA 0.014 45.135 45.100 0.036 0.000 0.635 31 G HN 0.480 nan 8.290 nan 0.000 0.520 32 E N -0.236 119.985 120.200 0.036 0.000 2.349 32 E HA 0.529 4.877 4.350 -0.004 0.000 0.265 32 E C -0.342 176.263 176.600 0.010 0.000 1.064 32 E CA -0.287 56.122 56.400 0.016 0.000 0.886 32 E CB 2.005 31.776 29.700 0.119 0.000 1.036 32 E HN 0.159 nan 8.360 nan 0.000 0.413 33 V N 3.083 122.937 119.914 -0.101 0.000 2.525 33 V HA 0.268 4.386 4.120 -0.004 0.000 0.299 33 V C -1.311 174.655 176.094 -0.213 0.000 1.034 33 V CA -0.809 61.447 62.300 -0.074 0.000 0.863 33 V CB 0.749 32.532 31.823 -0.066 0.000 0.999 33 V HN 0.567 nan 8.190 nan 0.000 0.423 34 Y N 3.064 123.360 120.300 -0.008 0.000 2.377 34 Y HA 0.657 5.205 4.550 -0.004 0.000 0.339 34 Y C 0.163 176.067 175.900 0.006 0.000 1.011 34 Y CA -0.533 57.573 58.100 0.010 0.000 1.093 34 Y CB 2.110 40.569 38.460 -0.000 0.000 1.201 34 Y HN 0.537 nan 8.280 nan 0.000 0.455 35 K N 2.001 122.469 120.400 0.114 0.000 2.397 35 K HA 0.834 5.151 4.320 -0.004 0.000 0.253 35 K C -0.736 175.919 176.600 0.092 0.000 0.932 35 K CA -0.486 55.848 56.287 0.078 0.000 0.795 35 K CB 1.717 34.236 32.500 0.033 0.000 1.159 35 K HN 0.882 nan 8.250 nan 0.000 0.424 36 G N 0.990 109.835 108.800 0.074 0.000 2.430 36 G HA2 0.246 4.204 3.960 -0.004 0.000 0.300 36 G HA3 0.246 4.204 3.960 -0.004 0.000 0.300 36 G C -1.655 173.275 174.900 0.050 0.000 1.330 36 G CA -0.768 44.371 45.100 0.064 0.000 0.813 36 G HN 0.393 nan 8.290 nan 0.000 0.487 37 V N 1.295 121.235 119.914 0.044 0.000 2.555 37 V HA 0.264 4.382 4.120 -0.004 0.000 0.286 37 V C 0.945 177.078 176.094 0.064 0.000 1.044 37 V CA -0.472 61.859 62.300 0.052 0.000 1.026 37 V CB 1.337 33.195 31.823 0.058 0.000 0.981 37 V HN 0.600 nan 8.190 nan 0.000 0.480 38 L N 4.687 125.947 121.223 0.062 0.000 2.500 38 L HA 0.100 4.438 4.340 -0.004 0.000 0.272 38 L C 1.093 178.022 176.870 0.097 0.000 1.149 38 L CA 0.129 55.009 54.840 0.066 0.000 0.897 38 L CB 0.293 42.381 42.059 0.048 0.000 1.178 38 L HN 0.859 nan 8.230 nan 0.000 0.473 39 H N 3.896 122.956 119.070 -0.017 0.000 2.476 39 H HA 0.420 4.973 4.556 -0.004 0.000 0.292 39 H C -0.081 175.247 175.328 -0.001 0.000 1.019 39 H CA 0.802 56.839 56.048 -0.018 0.000 1.330 39 H CB 0.670 30.399 29.762 -0.055 0.000 1.451 39 H HN 0.644 nan 8.280 nan 0.000 0.535 40 A N 0.007 122.849 122.820 0.036 0.000 2.589 40 A HA 0.592 4.910 4.320 -0.004 0.000 0.296 40 A C -1.807 175.808 177.584 0.051 0.000 1.062 40 A CA -0.470 51.571 52.037 0.007 0.000 0.686 40 A CB 1.377 20.402 19.000 0.042 0.000 1.282 40 A HN 0.059 nan 8.150 nan 0.000 0.404 41 V N 2.761 122.701 119.914 0.043 0.000 2.668 41 V HA 0.527 4.644 4.120 -0.004 0.000 0.304 41 V C -1.005 175.117 176.094 0.046 0.000 1.071 41 V CA -0.553 61.783 62.300 0.059 0.000 0.894 41 V CB 1.914 33.775 31.823 0.064 0.000 1.008 41 V HN 1.140 nan 8.190 nan 0.000 0.425 42 D N 2.708 123.136 120.400 0.047 0.000 2.569 42 D HA 0.292 4.929 4.640 -0.004 0.000 0.266 42 D C 0.686 176.979 176.300 -0.011 0.000 1.164 42 D CA -0.790 53.223 54.000 0.022 0.000 1.071 42 D CB 0.567 41.386 40.800 0.031 0.000 1.183 42 D HN 0.157 nan 8.370 nan 0.000 0.613 43 N N -0.686 117.993 118.700 -0.036 0.000 2.289 43 N HA -0.126 4.611 4.740 -0.004 0.000 0.184 43 N C 1.122 176.548 175.510 -0.139 0.000 1.016 43 N CA 0.887 53.894 53.050 -0.073 0.000 0.872 43 N CB -0.173 38.272 38.487 -0.070 0.000 0.973 43 N HN 0.517 nan 8.380 nan 0.000 0.433 44 Q N 0.256 119.954 119.800 -0.170 0.000 2.403 44 Q HA 0.168 4.505 4.340 -0.004 0.000 0.203 44 Q C -0.164 175.629 176.000 -0.344 0.000 0.932 44 Q CA -0.164 55.417 55.803 -0.370 0.000 0.945 44 Q CB 0.462 28.950 28.738 -0.416 0.000 1.045 44 Q HN 0.112 nan 8.270 nan 0.000 0.511 45 L N 0.592 121.748 121.223 -0.111 0.000 4.089 45 L HA -0.220 4.117 4.340 -0.004 0.000 0.408 45 L C -0.590 176.364 176.870 0.141 0.000 1.184 45 L CA 0.520 55.375 54.840 0.024 0.000 0.947 45 L CB -2.557 39.519 42.059 0.029 0.000 2.066 45 L HN 0.400 nan 8.230 nan 0.000 0.851 46 N N 0.989 119.783 118.700 0.156 0.000 2.508 46 N HA 0.450 5.188 4.740 -0.004 0.000 0.264 46 N C 0.340 175.937 175.510 0.146 0.000 1.216 46 N CA -0.053 53.123 53.050 0.211 0.000 0.943 46 N CB 1.402 40.011 38.487 0.203 0.000 1.113 46 N HN 0.138 nan 8.380 nan 0.000 0.447 47 I N 1.606 122.253 120.570 0.129 0.000 2.545 47 I HA 0.323 4.490 4.170 -0.004 0.000 0.292 47 I C -0.297 175.850 176.117 0.050 0.000 1.040 47 I CA -0.760 60.593 61.300 0.088 0.000 1.068 47 I CB 1.807 39.849 38.000 0.071 0.000 1.251 47 I HN 0.021 nan 8.210 nan 0.000 0.424 48 V N 6.531 126.464 119.914 0.033 0.000 2.448 48 V HA 0.508 4.625 4.120 -0.004 0.000 0.295 48 V C -0.002 176.055 176.094 -0.061 0.000 1.025 48 V CA -0.569 61.682 62.300 -0.082 0.000 0.859 48 V CB 2.206 34.010 31.823 -0.031 0.000 0.988 48 V HN 0.437 nan 8.190 nan 0.000 0.431 49 L N 3.895 125.022 121.223 -0.160 0.000 2.334 49 L HA 0.878 5.215 4.340 -0.004 0.000 0.276 49 L C 0.267 177.035 176.870 -0.170 0.000 1.014 49 L CA -0.620 54.169 54.840 -0.084 0.000 0.815 49 L CB 1.929 43.963 42.059 -0.043 0.000 1.268 49 L HN 0.715 nan 8.230 nan 0.000 0.428 50 A N 1.786 124.542 122.820 -0.108 0.000 2.312 50 A HA 0.486 4.803 4.320 -0.004 0.000 0.326 50 A C 0.032 177.588 177.584 -0.047 0.000 1.172 50 A CA -0.566 51.373 52.037 -0.162 0.000 0.821 50 A CB 0.473 19.377 19.000 -0.160 0.000 1.166 50 A HN 0.862 nan 8.150 nan 0.000 0.493 51 N N -0.654 118.027 118.700 -0.032 0.000 2.669 51 N HA -0.182 4.555 4.740 -0.004 0.000 0.266 51 N C -0.065 175.477 175.510 0.053 0.000 1.024 51 N CA 1.180 54.239 53.050 0.015 0.000 0.766 51 N CB -1.011 37.479 38.487 0.004 0.000 0.898 51 N HN 1.106 nan 8.380 nan 0.000 0.548 52 A N 0.197 123.083 122.820 0.111 0.000 2.312 52 A HA 0.784 5.102 4.320 -0.004 0.000 0.328 52 A C 0.509 178.252 177.584 0.264 0.000 1.158 52 A CA -0.098 52.051 52.037 0.186 0.000 0.821 52 A CB 1.246 20.384 19.000 0.231 0.000 1.170 52 A HN 0.480 nan 8.150 nan 0.000 0.490 53 S N 0.838 116.651 115.700 0.189 0.000 2.599 53 S HA 0.758 5.225 4.470 -0.004 0.000 0.287 53 S C -0.542 174.016 174.600 -0.070 0.000 1.105 53 S CA -0.750 57.512 58.200 0.103 0.000 0.899 53 S CB 1.510 64.715 63.200 0.009 0.000 1.100 53 S HN 1.023 nan 8.310 nan 0.000 0.482 54 N N 0.287 118.861 118.700 -0.210 0.000 2.906 54 N HA 0.486 5.224 4.740 -0.004 0.000 0.327 54 N C 0.128 175.504 175.510 -0.224 0.000 1.344 54 N CA -1.053 51.707 53.050 -0.484 0.000 0.823 54 N CB 0.168 38.189 38.487 -0.777 0.000 1.351 54 N HN 0.382 nan 8.380 nan 0.000 0.604 55 K N -0.760 119.519 120.400 -0.202 0.000 2.439 55 K HA 0.132 4.449 4.320 -0.004 0.000 0.197 55 K C 0.919 177.475 176.600 -0.073 0.000 1.041 55 K CA 0.690 56.913 56.287 -0.107 0.000 0.970 55 K CB -0.629 31.820 32.500 -0.085 0.000 0.773 55 K HN 0.677 nan 8.250 nan 0.000 0.479 56 A N 0.170 122.948 122.820 -0.071 0.000 2.251 56 A HA 0.322 4.639 4.320 -0.004 0.000 0.209 56 A C 1.337 178.895 177.584 -0.042 0.000 1.187 56 A CA 0.736 52.749 52.037 -0.039 0.000 0.823 56 A CB -0.237 18.755 19.000 -0.014 0.000 0.846 56 A HN 0.323 nan 8.150 nan 0.000 0.486 57 G N -0.353 108.413 108.800 -0.057 0.000 2.162 57 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.260 57 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.260 57 G C -0.107 174.745 174.900 -0.080 0.000 0.976 57 G CA 0.406 45.470 45.100 -0.059 0.000 0.655 57 G HN 0.659 nan 8.290 nan 0.000 0.533 58 E N 0.219 120.371 120.200 -0.080 0.000 2.373 58 E HA 0.550 4.897 4.350 -0.004 0.000 0.263 58 E C 0.171 176.605 176.600 -0.276 0.000 1.073 58 E CA -0.050 56.232 56.400 -0.196 0.000 0.894 58 E CB 0.723 30.340 29.700 -0.138 0.000 1.008 58 E HN 0.406 nan 8.360 nan 0.000 0.420 59 K N 1.722 121.813 120.400 -0.516 0.000 2.371 59 K HA 0.548 4.866 4.320 -0.004 0.000 0.251 59 K C -1.200 175.001 176.600 -0.665 0.000 0.934 59 K CA -0.613 55.461 56.287 -0.354 0.000 0.798 59 K CB 1.418 33.809 32.500 -0.182 0.000 1.204 59 K HN 0.286 nan 8.250 nan 0.000 0.427 60 F N 0.615 120.591 119.950 0.042 0.000 2.569 60 F HA 0.278 4.803 4.527 -0.004 0.000 0.312 60 F C 1.316 177.101 175.800 -0.024 0.000 1.109 60 F CA -1.021 56.989 58.000 0.017 0.000 0.919 60 F CB 1.573 40.589 39.000 0.026 0.000 1.211 60 F HN 0.594 nan 8.300 nan 0.000 0.446 61 N N 1.516 120.293 118.700 0.129 0.000 2.223 61 N HA -0.046 4.692 4.740 -0.004 0.000 0.185 61 N C -0.167 175.309 175.510 -0.057 0.000 1.016 61 N CA 1.118 54.182 53.050 0.024 0.000 0.863 61 N CB 0.270 38.765 38.487 0.013 0.000 0.983 61 N HN 0.593 nan 8.380 nan 0.000 0.429 62 R N -0.174 120.288 120.500 -0.063 0.000 2.626 62 R HA 0.455 4.793 4.340 -0.004 0.000 0.274 62 R C -1.587 174.511 176.300 -0.337 0.000 1.031 62 R CA -0.661 55.253 56.100 -0.310 0.000 0.898 62 R CB 2.660 32.666 30.300 -0.491 0.000 1.222 62 R HN -0.186 nan 8.270 nan 0.000 0.455 63 V N 3.577 123.189 119.914 -0.503 0.000 2.525 63 V HA 0.457 4.574 4.120 -0.004 0.000 0.299 63 V C -1.124 174.659 176.094 -0.518 0.000 1.034 63 V CA -0.720 61.307 62.300 -0.455 0.000 0.863 63 V CB 1.537 33.075 31.823 -0.474 0.000 0.999 63 V HN 0.546 nan 8.190 nan 0.000 0.423 64 F N 5.439 125.282 119.950 -0.178 0.000 2.361 64 F HA 0.601 5.125 4.527 -0.005 0.000 0.364 64 F C 0.445 176.172 175.800 -0.121 0.000 1.120 64 F CA -0.273 57.666 58.000 -0.102 0.000 1.102 64 F CB 0.727 39.686 39.000 -0.069 0.000 1.183 64 F HN 0.259 nan 8.300 nan 0.000 0.476 68 R N 0.225 120.344 120.500 -0.634 0.000 2.193 68 R HA -0.031 4.307 4.340 -0.004 0.000 0.229 68 R C 0.524 176.551 176.300 -0.455 0.000 1.110 68 R CA 2.177 57.951 56.100 -0.544 0.000 0.988 68 R CB -0.335 29.506 30.300 -0.764 0.000 0.871 68 R HN 0.524 nan 8.270 nan 0.000 0.458 69 Y N -0.241 120.009 120.300 -0.084 0.000 2.457 69 Y HA 0.229 4.777 4.550 -0.004 0.000 0.263 69 Y C 0.473 176.381 175.900 0.014 0.000 1.164 69 Y CA -0.314 57.769 58.100 -0.028 0.000 1.274 69 Y CB 0.534 38.968 38.460 -0.042 0.000 1.097 69 Y HN -0.110 nan 8.280 nan 0.000 0.523 70 I N 0.426 121.077 120.570 0.136 0.000 2.352 70 I HA 0.033 4.201 4.170 -0.004 0.000 0.290 70 I C 0.677 176.866 176.117 0.119 0.000 1.036 70 I CA -0.149 61.227 61.300 0.127 0.000 1.336 70 I CB 1.325 39.419 38.000 0.155 0.000 1.407 70 I HN -0.018 nan 8.210 nan 0.000 0.497 71 V N 5.622 125.589 119.914 0.088 0.000 2.374 71 V HA -0.020 4.097 4.120 -0.004 0.000 0.241 71 V C 0.506 176.735 176.094 0.225 0.000 1.034 71 V CA 1.085 63.469 62.300 0.142 0.000 1.037 71 V CB -0.522 31.391 31.823 0.151 0.000 0.682 71 V HN 0.844 nan 8.190 nan 0.000 0.463 72 H N -1.729 117.397 119.070 0.094 0.000 3.014 72 H HA 0.522 5.075 4.556 -0.005 0.000 0.337 72 H C -1.731 173.618 175.328 0.036 0.000 1.320 72 H CA -1.162 54.925 56.048 0.065 0.000 1.128 72 H CB 1.655 31.435 29.762 0.031 0.000 1.862 72 H HN 0.053 nan 8.280 nan 0.000 0.536 73 I N 2.405 123.019 120.570 0.073 0.000 2.436 73 I HA 0.261 4.428 4.170 -0.004 0.000 0.289 73 I C -0.861 175.265 176.117 0.016 0.000 1.010 73 I CA -0.477 60.825 61.300 0.002 0.000 1.098 73 I CB 1.796 39.773 38.000 -0.037 0.000 1.266 73 I HN 0.542 nan 8.210 nan 0.000 0.434 74 D N 3.857 124.285 120.400 0.047 0.000 2.342 74 D HA 0.312 4.949 4.640 -0.004 0.000 0.243 74 D C 0.022 176.331 176.300 0.016 0.000 1.019 74 D CA -0.301 53.727 54.000 0.046 0.000 0.864 74 D CB 2.231 43.091 40.800 0.101 0.000 1.315 74 D HN 0.519 nan 8.370 nan 0.000 0.468 75 S N -0.572 115.129 115.700 0.002 0.000 2.576 75 S HA 0.256 4.723 4.470 -0.004 0.000 0.276 75 S C 1.021 175.632 174.600 0.018 0.000 1.339 75 S CA -0.272 57.931 58.200 0.006 0.000 1.039 75 S CB 0.995 64.195 63.200 0.000 0.000 0.902 75 S HN 0.571 nan 8.310 nan 0.000 0.516 76 T N -1.749 112.817 114.554 0.021 0.000 3.003 76 T HA 0.289 4.637 4.350 -0.004 0.000 0.261 76 T C 0.014 174.728 174.700 0.023 0.000 1.003 76 T CA -0.364 61.749 62.100 0.023 0.000 0.917 76 T CB -0.287 68.596 68.868 0.025 0.000 1.084 76 T HN 0.717 nan 8.240 nan 0.000 0.522 77 E N 1.385 121.601 120.200 0.026 0.000 2.231 77 E HA 0.504 4.851 4.350 -0.004 0.000 0.277 77 E C -0.408 176.207 176.600 0.025 0.000 0.999 77 E CA -0.846 55.571 56.400 0.029 0.000 0.827 77 E CB 1.648 31.371 29.700 0.038 0.000 1.101 77 E HN 0.236 nan 8.360 nan 0.000 0.393 78 R N 1.511 122.025 120.500 0.023 0.000 2.560 78 R HA 0.305 4.642 4.340 -0.004 0.000 0.270 78 R C 0.226 176.537 176.300 0.017 0.000 1.074 78 R CA -0.844 55.267 56.100 0.018 0.000 1.140 78 R CB 0.687 30.997 30.300 0.017 0.000 1.073 78 R HN 0.239 nan 8.270 nan 0.000 0.527 79 R N 1.196 121.702 120.500 0.010 0.000 2.679 79 R HA 0.181 4.518 4.340 -0.004 0.000 0.269 79 R C 0.510 176.789 176.300 -0.036 0.000 1.076 79 R CA -0.227 55.872 56.100 -0.001 0.000 1.160 79 R CB 0.215 30.517 30.300 0.003 0.000 1.054 79 R HN 0.507 nan 8.270 nan 0.000 0.507 80 I N 1.345 121.847 120.570 -0.113 0.000 2.813 80 I HA -0.126 4.042 4.170 -0.004 0.000 0.287 80 I C 1.467 177.494 176.117 -0.149 0.000 1.196 80 I CA 0.433 61.620 61.300 -0.188 0.000 1.421 80 I CB 0.276 37.961 38.000 -0.526 0.000 1.365 80 I HN 0.405 nan 8.210 nan 0.000 0.591 84 E N 1.273 121.463 120.200 -0.016 0.000 2.106 84 E HA -0.071 4.276 4.350 -0.004 0.000 0.192 84 E C 1.305 178.002 176.600 0.161 0.000 0.984 84 E CA 1.361 57.826 56.400 0.110 0.000 0.806 84 E CB -0.131 29.709 29.700 0.234 0.000 0.750 84 E HN 0.234 nan 8.360 nan 0.000 0.458 85 F N 0.631 120.455 119.950 -0.209 0.000 2.102 85 F HA -0.145 4.380 4.527 -0.004 0.000 0.298 85 F C 2.072 177.862 175.800 -0.017 0.000 1.105 85 F CA 1.840 59.642 58.000 -0.330 0.000 1.239 85 F CB -0.639 38.036 39.000 -0.542 0.000 0.991 85 F HN 0.106 nan 8.300 nan 0.000 0.474 86 A N 0.393 123.337 122.820 0.206 0.000 1.908 86 A HA -0.264 4.054 4.320 -0.004 0.000 0.218 86 A C 2.361 179.979 177.584 0.055 0.000 1.181 86 A CA 1.997 54.137 52.037 0.171 0.000 0.627 86 A CB -0.939 18.202 19.000 0.236 0.000 0.818 86 A HN 0.465 nan 8.150 nan 0.000 0.445 87 K N -0.558 119.865 120.400 0.038 0.000 2.009 87 K HA -0.220 4.098 4.320 -0.004 0.000 0.210 87 K C 2.269 178.870 176.600 0.001 0.000 1.049 87 K CA 1.949 58.249 56.287 0.023 0.000 0.929 87 K CB -0.258 32.257 32.500 0.024 0.000 0.714 87 K HN 0.659 nan 8.250 nan 0.000 0.440 88 Q N -0.469 119.330 119.800 -0.001 0.000 2.167 88 Q HA -0.093 4.245 4.340 -0.004 0.000 0.202 88 Q C 2.017 177.947 176.000 -0.117 0.000 0.970 88 Q CA 1.227 57.008 55.803 -0.037 0.000 0.855 88 Q CB -0.063 28.703 28.738 0.046 0.000 0.911 88 Q HN 0.394 nan 8.270 nan 0.000 0.438 89 A N 1.018 123.722 122.820 -0.194 0.000 1.930 89 A HA -0.238 4.079 4.320 -0.004 0.000 0.217 89 A C 1.925 179.544 177.584 0.058 0.000 1.175 89 A CA 1.585 53.564 52.037 -0.097 0.000 0.627 89 A CB -0.413 18.530 19.000 -0.096 0.000 0.815 89 A HN 0.284 nan 8.150 nan 0.000 0.443 90 E N 0.821 121.047 120.200 0.042 0.000 2.065 90 E HA -0.243 4.104 4.350 -0.004 0.000 0.201 90 E C 1.843 178.450 176.600 0.011 0.000 1.016 90 E CA 2.241 58.677 56.400 0.060 0.000 0.818 90 E CB -0.331 29.393 29.700 0.040 0.000 0.749 90 E HN 0.659 nan 8.360 nan 0.000 0.453 91 K N -0.230 120.146 120.400 -0.040 0.000 2.113 91 K HA -0.139 4.178 4.320 -0.004 0.000 0.208 91 K C 2.329 178.841 176.600 -0.148 0.000 1.047 91 K CA 1.697 57.939 56.287 -0.075 0.000 0.928 91 K CB -0.291 32.160 32.500 -0.080 0.000 0.716 91 K HN 0.271 nan 8.250 nan 0.000 0.446 92 I N -0.405 120.004 120.570 -0.268 0.000 2.500 92 I HA -0.113 4.055 4.170 -0.004 0.000 0.252 92 I C 0.229 175.934 176.117 -0.686 0.000 1.142 92 I CA 0.726 61.674 61.300 -0.587 0.000 1.451 92 I CB 0.275 37.690 38.000 -0.977 0.000 1.093 92 I HN -0.025 nan 8.210 nan 0.000 0.430 93 F N 1.017 120.959 119.950 -0.012 0.000 2.660 93 F HA 0.385 4.909 4.527 -0.004 0.000 0.352 93 F C -2.495 173.307 175.800 0.003 0.000 1.257 93 F CA -2.377 55.623 58.000 0.001 0.000 1.200 93 F CB -0.049 38.957 39.000 0.009 0.000 1.473 93 F HN -0.281 nan 8.300 nan 0.000 0.561 94 P HA 0.123 nan 4.420 nan 0.000 0.260 94 P C 0.731 178.081 177.300 0.083 0.000 1.172 94 P CA 1.026 64.171 63.100 0.074 0.000 0.760 94 P CB 0.452 32.176 31.700 0.040 0.000 0.773 98 K N 2.878 123.332 120.400 0.090 0.000 2.541 98 K HA 0.540 4.857 4.320 -0.004 0.000 0.250 98 K C -1.866 174.801 176.600 0.111 0.000 0.950 98 K CA -0.721 55.619 56.287 0.089 0.000 0.805 98 K CB 2.010 34.536 32.500 0.042 0.000 1.166 98 K HN 0.736 nan 8.250 nan 0.000 0.430 99 Y N 5.802 126.130 120.300 0.047 0.000 2.336 99 Y HA 0.293 4.840 4.550 -0.004 0.000 0.335 99 Y C -0.542 175.375 175.900 0.028 0.000 1.046 99 Y CA -0.606 57.521 58.100 0.045 0.000 1.198 99 Y CB 0.622 39.110 38.460 0.045 0.000 1.182 99 Y HN 0.369 nan 8.280 nan 0.000 0.502 100 I N 7.139 127.286 120.570 -0.706 0.000 2.330 100 I HA 0.112 4.280 4.170 -0.004 0.000 0.286 100 I C 1.000 176.674 176.117 -0.738 0.000 1.025 100 I CA -0.192 60.813 61.300 -0.491 0.000 1.197 100 I CB 1.129 38.963 38.000 -0.278 0.000 1.358 100 I HN 0.832 nan 8.210 nan 0.000 0.467 101 E N 4.435 124.368 120.200 -0.444 0.000 2.204 101 E HA -0.212 4.136 4.350 -0.004 0.000 0.194 101 E C 1.695 178.234 176.600 -0.102 0.000 0.989 101 E CA 1.085 57.391 56.400 -0.157 0.000 0.824 101 E CB 0.372 30.151 29.700 0.130 0.000 0.756 101 E HN 0.658 nan 8.360 nan 0.000 0.477 102 E N -0.549 119.587 120.200 -0.108 0.000 2.097 102 E HA -0.197 4.150 4.350 -0.004 0.000 0.196 102 E C 1.213 177.771 176.600 -0.069 0.000 1.000 102 E CA 1.911 58.271 56.400 -0.066 0.000 0.804 102 E CB 0.099 29.762 29.700 -0.062 0.000 0.740 102 E HN 0.371 nan 8.360 nan 0.000 0.454 103 T N -2.542 111.946 114.554 -0.111 0.000 3.043 103 T HA 0.117 4.465 4.350 -0.004 0.000 0.272 103 T C 0.347 174.992 174.700 -0.093 0.000 0.990 103 T CA 0.255 62.304 62.100 -0.086 0.000 0.897 103 T CB 0.103 68.923 68.868 -0.080 0.000 1.111 103 T HN 0.219 nan 8.240 nan 0.000 0.529 104 N N 0.335 118.942 118.700 -0.155 0.000 2.758 104 N HA -0.154 4.583 4.740 -0.004 0.000 0.248 104 N C -0.965 174.491 175.510 -0.089 0.000 1.076 104 N CA 0.448 53.450 53.050 -0.080 0.000 0.696 104 N CB -1.753 36.769 38.487 0.058 0.000 0.979 104 N HN 0.450 nan 8.380 nan 0.000 0.550 105 V N 0.156 119.934 119.914 -0.226 0.000 2.769 105 V HA 0.647 4.765 4.120 -0.004 0.000 0.312 105 V C 0.128 176.148 176.094 -0.123 0.000 1.061 105 V CA -0.851 61.371 62.300 -0.130 0.000 0.931 105 V CB 2.230 33.987 31.823 -0.110 0.000 1.010 105 V HN 0.002 nan 8.190 nan 0.000 0.433 106 V N 5.167 125.079 119.914 -0.003 0.000 2.417 106 V HA 0.485 4.602 4.120 -0.004 0.000 0.291 106 V C -0.274 175.856 176.094 0.060 0.000 1.024 106 V CA -0.469 61.884 62.300 0.089 0.000 0.861 106 V CB 1.586 33.574 31.823 0.275 0.000 0.985 106 V HN 0.587 nan 8.190 nan 0.000 0.436 107 L N 6.091 127.338 121.223 0.039 0.000 2.307 107 L HA 0.630 4.967 4.340 -0.004 0.000 0.282 107 L C -0.595 176.286 176.870 0.019 0.000 1.051 107 L CA -0.403 54.445 54.840 0.013 0.000 0.804 107 L CB 1.536 43.588 42.059 -0.011 0.000 1.197 107 L HN 0.462 nan 8.230 nan 0.000 0.431 108 I N 2.405 122.957 120.570 -0.030 0.000 2.439 108 I HA 0.494 4.661 4.170 -0.004 0.000 0.283 108 I C 0.755 176.795 176.117 -0.130 0.000 1.023 108 I CA -0.327 60.908 61.300 -0.108 0.000 1.100 108 I CB 1.488 39.339 38.000 -0.248 0.000 1.238 108 I HN 0.860 nan 8.210 nan 0.000 0.445 109 G N 5.774 114.519 108.800 -0.091 0.000 2.564 109 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.273 109 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.273 109 G C 0.280 175.150 174.900 -0.049 0.000 1.242 109 G CA 0.553 45.612 45.100 -0.069 0.000 0.951 109 G HN 0.840 nan 8.290 nan 0.000 0.564 110 D N -0.738 119.636 120.400 -0.044 0.000 2.433 110 D HA 0.175 4.813 4.640 -0.004 0.000 0.211 110 D C 1.384 177.662 176.300 -0.036 0.000 1.114 110 D CA 0.576 54.556 54.000 -0.033 0.000 0.837 110 D CB 0.280 41.066 40.800 -0.023 0.000 0.984 110 D HN 0.571 nan 8.370 nan 0.000 0.505 111 K N 0.001 120.373 120.400 -0.047 0.000 2.469 111 K HA 0.299 4.616 4.320 -0.004 0.000 0.204 111 K C -0.605 175.965 176.600 -0.051 0.000 1.047 111 K CA -0.116 56.146 56.287 -0.043 0.000 1.072 111 K CB 2.390 34.868 32.500 -0.036 0.000 0.863 111 K HN -0.092 nan 8.250 nan 0.000 0.530 112 V N 1.310 121.186 119.914 -0.063 0.000 2.656 112 V HA 0.468 4.585 4.120 -0.004 0.000 0.307 112 V C -0.839 175.229 176.094 -0.043 0.000 1.051 112 V CA -0.960 61.304 62.300 -0.061 0.000 0.893 112 V CB 2.041 33.806 31.823 -0.097 0.000 0.999 112 V HN 0.137 nan 8.190 nan 0.000 0.426 113 R N 2.852 123.331 120.500 -0.034 0.000 2.564 113 R HA 0.796 5.134 4.340 -0.004 0.000 0.284 113 R C -2.259 174.019 176.300 -0.036 0.000 1.031 113 R CA -0.407 55.675 56.100 -0.029 0.000 0.904 113 R CB 2.344 32.620 30.300 -0.040 0.000 1.199 113 R HN 0.530 nan 8.270 nan 0.000 0.443 114 V N 3.688 123.585 119.914 -0.029 0.000 2.444 114 V HA 0.402 4.520 4.120 -0.004 0.000 0.294 114 V C -0.017 176.023 176.094 -0.089 0.000 1.022 114 V CA -0.638 61.613 62.300 -0.081 0.000 0.850 114 V CB 1.400 33.145 31.823 -0.130 0.000 0.992 114 V HN 0.948 nan 8.190 nan 0.000 0.426 115 S N 2.477 118.133 115.700 -0.075 0.000 2.767 115 S HA 0.418 4.885 4.470 -0.004 0.000 0.300 115 S C 0.832 175.447 174.600 0.024 0.000 1.123 115 S CA -0.251 57.925 58.200 -0.041 0.000 0.992 115 S CB 1.445 64.619 63.200 -0.043 0.000 1.138 115 S HN 0.867 nan 8.310 nan 0.000 0.550 116 E N -0.187 120.029 120.200 0.027 0.000 2.515 116 E HA -0.048 4.300 4.350 -0.004 0.000 0.201 116 E C 1.165 177.890 176.600 0.208 0.000 1.071 116 E CA 0.852 57.299 56.400 0.078 0.000 0.880 116 E CB -0.827 28.884 29.700 0.020 0.000 0.828 116 E HN 0.794 nan 8.360 nan 0.000 0.540 117 I N -3.711 116.918 120.570 0.098 0.000 3.947 117 I HA 0.568 4.735 4.170 -0.004 0.000 0.327 117 I C 0.487 176.479 176.117 -0.208 0.000 1.519 117 I CA -0.387 60.932 61.300 0.031 0.000 1.122 117 I CB 1.050 39.045 38.000 -0.010 0.000 1.146 117 I HN 0.071 nan 8.210 nan 0.000 0.442 118 G N 0.527 109.068 108.800 -0.432 0.000 2.356 118 G HA2 0.302 4.259 3.960 -0.004 0.000 0.300 118 G HA3 0.302 4.259 3.960 -0.004 0.000 0.300 118 G C -1.718 172.897 174.900 -0.475 0.000 1.331 118 G CA -0.530 44.156 45.100 -0.691 0.000 0.905 118 G HN -0.041 nan 8.290 nan 0.000 0.587 119 V N 0.668 120.354 119.914 -0.380 0.000 2.448 119 V HA 0.582 4.699 4.120 -0.004 0.000 0.295 119 V C 0.034 176.054 176.094 -0.124 0.000 1.025 119 V CA -0.638 61.544 62.300 -0.196 0.000 0.859 119 V CB 1.547 33.293 31.823 -0.130 0.000 0.988 119 V HN 0.704 nan 8.190 nan 0.000 0.431 120 E N 2.478 122.627 120.200 -0.086 0.000 2.191 120 E HA 0.719 5.066 4.350 -0.004 0.000 0.278 120 E C 0.237 176.807 176.600 -0.049 0.000 0.972 120 E CA -0.023 56.337 56.400 -0.065 0.000 0.804 120 E CB 2.076 31.741 29.700 -0.058 0.000 1.110 120 E HN 1.052 nan 8.360 nan 0.000 0.394 121 G N 0.356 109.131 108.800 -0.041 0.000 2.357 121 G HA2 0.042 4.000 3.960 -0.004 0.000 0.643 121 G HA3 0.042 4.000 3.960 -0.004 0.000 0.643 121 G C -1.425 173.459 174.900 -0.026 0.000 1.358 121 G CA -0.940 44.140 45.100 -0.033 0.000 0.986 121 G HN 0.401 nan 8.290 nan 0.000 0.620 122 V N 0.391 120.293 119.914 -0.020 0.000 2.962 122 V HA 1.006 5.123 4.120 -0.004 0.000 0.313 122 V C 0.997 177.088 176.094 -0.005 0.000 1.099 122 V CA 0.824 63.117 62.300 -0.011 0.000 0.971 122 V CB 1.251 33.068 31.823 -0.010 0.000 1.028 122 V HN 2.942 nan 8.190 nan 0.000 0.430 123 G N 3.898 112.702 108.800 0.006 0.000 2.603 123 G HA2 -0.023 3.935 3.960 -0.004 0.000 0.686 123 G HA3 -0.023 3.935 3.960 -0.004 0.000 0.686 123 G C -2.361 172.556 174.900 0.029 0.000 1.286 123 G CA -0.228 44.880 45.100 0.013 0.000 0.871 123 G HN 0.555 nan 8.290 nan 0.000 0.568 124 P HA -0.170 nan 4.420 nan 0.000 0.219 124 P C 2.154 179.516 177.300 0.103 0.000 1.161 124 P CA 2.453 65.594 63.100 0.069 0.000 0.909 124 P CB -0.009 31.732 31.700 0.067 0.000 0.793 125 V N -0.411 119.542 119.914 0.065 0.000 2.307 125 V HA -0.229 3.889 4.120 -0.004 0.000 0.245 125 V C 2.484 178.590 176.094 0.020 0.000 1.045 125 V CA 2.109 64.420 62.300 0.018 0.000 1.024 125 V CB -1.830 29.867 31.823 -0.209 0.000 0.651 125 V HN 0.118 nan 8.190 nan 0.000 0.449 126 A N -0.088 122.734 122.820 0.002 0.000 1.892 126 A HA -0.252 4.066 4.320 -0.004 0.000 0.218 126 A C 2.193 179.823 177.584 0.078 0.000 1.188 126 A CA 1.945 53.995 52.037 0.023 0.000 0.631 126 A CB -0.536 18.465 19.000 0.002 0.000 0.822 126 A HN 0.512 nan 8.150 nan 0.000 0.447 127 E N -0.637 119.611 120.200 0.081 0.000 2.118 127 E HA -0.213 4.134 4.350 -0.004 0.000 0.195 127 E C 2.124 178.813 176.600 0.148 0.000 0.992 127 E CA 1.554 58.011 56.400 0.096 0.000 0.804 127 E CB -0.336 29.410 29.700 0.077 0.000 0.741 127 E HN 0.577 nan 8.360 nan 0.000 0.458 128 R N 0.935 121.558 120.500 0.205 0.000 2.115 128 R HA 0.025 4.362 4.340 -0.004 0.000 0.226 128 R C 2.033 178.527 176.300 0.323 0.000 1.100 128 R CA 1.351 57.606 56.100 0.258 0.000 0.980 128 R CB -0.514 29.997 30.300 0.352 0.000 0.875 128 R HN 0.125 nan 8.270 nan 0.000 0.445 129 A N 0.825 123.860 122.820 0.358 0.000 1.877 129 A HA -0.159 4.159 4.320 -0.004 0.000 0.216 129 A C 1.922 179.773 177.584 0.444 0.000 1.186 129 A CA 1.686 53.982 52.037 0.433 0.000 0.620 129 A CB -0.394 18.802 19.000 0.327 0.000 0.822 129 A HN 0.378 nan 8.150 nan 0.000 0.443 130 K N -0.950 119.615 120.400 0.275 0.000 2.097 130 K HA -0.145 4.172 4.320 -0.004 0.000 0.206 130 K C 2.264 179.035 176.600 0.286 0.000 1.049 130 K CA 1.525 57.945 56.287 0.221 0.000 0.933 130 K CB -0.152 32.404 32.500 0.094 0.000 0.717 130 K HN 0.187 nan 8.250 nan 0.000 0.442 131 R N 1.006 121.651 120.500 0.241 0.000 2.092 131 R HA -0.011 4.326 4.340 -0.004 0.000 0.231 131 R C 2.157 178.618 176.300 0.268 0.000 1.119 131 R CA 0.815 57.041 56.100 0.210 0.000 0.970 131 R CB -0.578 29.809 30.300 0.146 0.000 0.864 131 R HN 0.172 nan 8.270 nan 0.000 0.440 132 L N -0.589 120.830 121.223 0.326 0.000 2.056 132 L HA -0.143 4.194 4.340 -0.004 0.000 0.207 132 L C 1.874 179.114 176.870 0.616 0.000 1.078 132 L CA 1.494 56.554 54.840 0.366 0.000 0.749 132 L CB -0.328 41.877 42.059 0.244 0.000 0.901 132 L HN 0.178 nan 8.230 nan 0.000 0.433 133 F N 1.505 121.784 119.950 0.549 0.000 2.069 133 F HA -0.277 4.247 4.527 -0.004 0.000 0.298 133 F C 2.402 178.391 175.800 0.314 0.000 1.113 133 F CA 2.098 60.346 58.000 0.415 0.000 1.214 133 F CB -0.154 38.945 39.000 0.165 0.000 0.978 133 F HN 0.146 nan 8.300 nan 0.000 0.474 134 E N -0.520 119.993 120.200 0.521 0.000 2.160 134 E HA -0.273 4.074 4.350 -0.004 0.000 0.195 134 E C 2.003 178.750 176.600 0.244 0.000 0.991 134 E CA 1.343 57.948 56.400 0.342 0.000 0.810 134 E CB -0.232 29.612 29.700 0.240 0.000 0.742 134 E HN 0.367 nan 8.360 nan 0.000 0.466 135 E N 0.239 120.583 120.200 0.239 0.000 2.110 135 E HA -0.162 4.185 4.350 -0.004 0.000 0.193 135 E C 1.424 178.062 176.600 0.063 0.000 0.988 135 E CA 1.022 57.492 56.400 0.117 0.000 0.804 135 E CB -0.145 29.593 29.700 0.063 0.000 0.745 135 E HN 0.198 nan 8.360 nan 0.000 0.458 136 F N 0.118 120.084 119.950 0.026 0.000 2.146 136 F HA -0.059 4.465 4.527 -0.004 0.000 0.298 136 F C 2.021 177.803 175.800 -0.030 0.000 1.096 136 F CA 0.931 58.915 58.000 -0.027 0.000 1.275 136 F CB -0.305 38.634 39.000 -0.101 0.000 1.008 136 F HN 0.033 nan 8.300 nan 0.000 0.480 137 L N -0.242 121.091 121.223 0.183 0.000 2.191 137 L HA -0.221 4.116 4.340 -0.004 0.000 0.212 137 L C 2.062 178.989 176.870 0.094 0.000 1.103 137 L CA 1.340 56.259 54.840 0.132 0.000 0.769 137 L CB -0.602 41.567 42.059 0.184 0.000 0.908 137 L HN 0.116 nan 8.230 nan 0.000 0.438 138 K N -0.272 120.176 120.400 0.080 0.000 2.432 138 K HA 0.015 4.333 4.320 -0.004 0.000 0.196 138 K C 0.850 177.460 176.600 0.018 0.000 1.038 138 K CA 0.173 56.488 56.287 0.047 0.000 0.986 138 K CB 0.124 32.648 32.500 0.040 0.000 0.782 138 K HN 0.335 nan 8.250 nan 0.000 0.485 139 R N 0.000 120.502 120.500 0.004 0.000 2.786 139 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 139 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 139 R CB 0.000 30.259 30.300 -0.069 0.000 0.687 139 R HN 0.000 nan 8.270 nan 0.000 0.535