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 3hkc_1_E DATA FIRST_RESID 4 DATA SEQUENCE ADMEVIELNK CTSGQSFEVI LKPPSFDXXX XXXXXXXXXX XPSLEEIQKK DATA SEQUENCE LEAAEERRKY QEAELLKHLA EKREHEREVI QKAIEENNNF IKMAKEKLAQ DATA SEQUENCE KMESNKENRE AHLAAMLERL QEKDKHAEEV RKNKELKE 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.590 177.584 0.011 0.000 1.274 4 A CA 0.000 52.044 52.037 0.012 0.000 0.836 4 A CB 0.000 19.006 19.000 0.010 0.000 0.831 5 D N -0.195 120.213 120.400 0.013 0.000 2.938 5 D HA -0.104 4.536 4.640 -0.000 0.000 0.203 5 D C 0.068 176.375 176.300 0.012 0.000 1.212 5 D CA 0.236 54.242 54.000 0.010 0.000 0.692 5 D CB -1.114 39.690 40.800 0.006 0.000 0.418 5 D HN 0.040 nan 8.370 nan 0.000 0.255 6 M N 1.769 121.377 119.600 0.014 0.000 2.150 6 M HA 0.036 4.516 4.480 -0.000 0.000 0.260 6 M C 1.377 177.690 176.300 0.021 0.000 1.088 6 M CA 2.678 57.992 55.300 0.022 0.000 1.108 6 M CB -1.917 30.700 32.600 0.029 0.000 1.263 6 M HN 1.088 nan 8.290 nan 0.000 0.431 7 E N -0.201 120.007 120.200 0.013 0.000 7.289 7 E HA 0.141 4.491 4.350 -0.000 0.000 0.402 7 E C -0.731 175.887 176.600 0.031 0.000 0.630 7 E CA 0.392 56.800 56.400 0.013 0.000 0.967 7 E CB -2.511 27.197 29.700 0.013 0.000 0.933 7 E HN 1.070 nan 8.360 nan 0.000 0.285 8 V N 0.768 120.699 119.914 0.029 0.000 2.488 8 V HA 0.960 5.080 4.120 -0.000 0.000 0.293 8 V C 1.142 177.273 176.094 0.062 0.000 1.027 8 V CA 0.063 62.406 62.300 0.070 0.000 0.862 8 V CB 1.178 33.051 31.823 0.085 0.000 1.008 8 V HN 2.285 nan 8.190 nan 0.000 0.428 9 I N 2.434 123.052 120.570 0.080 0.000 3.381 9 I HA 0.747 4.917 4.170 -0.000 0.000 0.275 9 I C 0.438 176.624 176.117 0.114 0.000 1.252 9 I CA 0.130 61.472 61.300 0.070 0.000 1.292 9 I CB 0.706 38.742 38.000 0.060 0.000 1.396 9 I HN 0.961 nan 8.210 nan 0.000 0.637 10 E N 2.653 122.910 120.200 0.094 0.000 2.759 10 E HA 0.475 4.825 4.350 -0.000 0.000 0.318 10 E C -1.053 175.605 176.600 0.096 0.000 1.093 10 E CA -0.399 56.080 56.400 0.132 0.000 0.762 10 E CB 0.938 30.681 29.700 0.071 0.000 1.543 10 E HN 0.871 nan 8.360 nan 0.000 0.381 11 L N 1.484 122.764 121.223 0.095 0.000 2.439 11 L HA 0.470 4.810 4.340 -0.000 0.000 0.269 11 L C 0.241 177.151 176.870 0.067 0.000 1.179 11 L CA -0.320 54.557 54.840 0.061 0.000 0.828 11 L CB 0.484 42.568 42.059 0.041 0.000 1.106 11 L HN 0.604 nan 8.230 nan 0.000 0.467 12 N N 1.376 120.104 118.700 0.046 0.000 2.568 12 N HA -0.180 4.560 4.740 -0.000 0.000 0.285 12 N C -1.031 174.511 175.510 0.052 0.000 1.602 12 N CA 0.516 53.591 53.050 0.042 0.000 1.043 12 N CB -0.054 38.453 38.487 0.033 0.000 0.920 12 N HN 0.747 nan 8.380 nan 0.000 0.467 13 K N 2.236 122.659 120.400 0.039 0.000 2.164 13 K HA 0.618 4.938 4.320 -0.000 0.000 0.258 13 K C -0.591 176.025 176.600 0.027 0.000 0.951 13 K CA -0.585 55.724 56.287 0.036 0.000 0.844 13 K CB 1.750 34.266 32.500 0.026 0.000 1.099 13 K HN 0.430 nan 8.250 nan 0.000 0.435 14 C N 0.719 120.035 119.300 0.027 0.000 3.028 14 C HA 0.327 4.787 4.460 -0.000 0.000 0.338 14 C C 2.277 177.277 174.990 0.016 0.000 1.366 14 C CA -0.361 58.669 59.018 0.020 0.000 1.610 14 C CB 1.622 29.374 27.740 0.020 0.000 2.063 14 C HN 1.034 nan 8.230 nan 0.000 0.463 15 T N 0.444 115.005 114.554 0.013 0.000 2.595 15 T HA -0.135 4.215 4.350 -0.000 0.000 0.264 15 T C 0.825 175.532 174.700 0.012 0.000 1.058 15 T CA 2.547 64.653 62.100 0.011 0.000 1.166 15 T CB -0.436 68.437 68.868 0.008 0.000 0.863 15 T HN 1.216 nan 8.240 nan 0.000 0.415 16 S N 0.325 116.033 115.700 0.012 0.000 2.256 16 S HA 0.686 5.156 4.470 -0.000 0.000 0.210 16 S C 0.051 174.661 174.600 0.017 0.000 1.329 16 S CA -0.086 58.122 58.200 0.013 0.000 1.267 16 S CB 0.372 63.578 63.200 0.010 0.000 1.086 16 S HN 0.992 nan 8.310 nan 0.000 0.468 17 G N 0.355 109.169 108.800 0.022 0.000 2.466 17 G HA2 0.534 4.493 3.960 -0.000 0.000 0.291 17 G HA3 0.534 4.493 3.960 -0.000 0.000 0.291 17 G C -2.282 172.645 174.900 0.045 0.000 1.460 17 G CA -0.662 44.456 45.100 0.030 0.000 0.791 17 G HN 0.404 nan 8.290 nan 0.000 0.505 18 Q N -0.823 119.016 119.800 0.064 0.000 2.309 18 Q HA 0.666 5.006 4.340 -0.000 0.000 0.273 18 Q C -0.345 175.731 176.000 0.127 0.000 1.040 18 Q CA -0.234 55.633 55.803 0.106 0.000 0.834 18 Q CB 1.945 30.766 28.738 0.139 0.000 1.345 18 Q HN 1.135 nan 8.270 nan 0.000 0.414 19 S N 1.746 117.526 115.700 0.135 0.000 2.726 19 S HA 0.988 5.458 4.470 -0.000 0.000 0.308 19 S C -0.835 173.912 174.600 0.245 0.000 1.115 19 S CA -0.527 57.717 58.200 0.074 0.000 0.965 19 S CB 0.918 64.129 63.200 0.017 0.000 1.145 19 S HN 0.665 nan 8.310 nan 0.000 0.532 20 F N -1.111 118.839 119.950 -0.000 0.000 2.612 20 F HA 0.332 4.858 4.527 -0.000 0.000 0.306 20 F C -0.693 175.107 175.800 -0.000 0.000 0.981 20 F CA -1.057 56.943 58.000 -0.000 0.000 1.037 20 F CB -0.467 38.533 39.000 -0.000 0.000 1.301 20 F HN 0.738 nan 8.300 nan 0.000 0.554 21 E N 2.101 122.361 120.200 0.100 0.000 2.369 21 E HA 0.567 4.917 4.350 -0.000 0.000 0.255 21 E C -1.151 175.544 176.600 0.159 0.000 1.172 21 E CA -1.095 55.324 56.400 0.032 0.000 0.932 21 E CB 2.554 32.268 29.700 0.023 0.000 1.040 21 E HN 0.771 nan 8.360 nan 0.000 0.454 22 V N 1.173 121.143 119.914 0.093 0.000 2.554 22 V HA 0.312 4.432 4.120 -0.000 0.000 0.258 22 V C -0.124 176.008 176.094 0.064 0.000 0.919 22 V CA -0.090 62.287 62.300 0.129 0.000 0.910 22 V CB 0.326 32.269 31.823 0.200 0.000 1.100 22 V HN 0.747 nan 8.190 nan 0.000 0.491 23 I N 4.816 125.416 120.570 0.049 0.000 2.741 23 I HA 0.341 4.511 4.170 -0.000 0.000 0.288 23 I C 0.962 177.097 176.117 0.031 0.000 1.192 23 I CA 1.371 62.689 61.300 0.031 0.000 1.426 23 I CB 0.430 38.446 38.000 0.025 0.000 1.367 23 I HN 0.859 nan 8.210 nan 0.000 0.563 24 L N 3.818 125.055 121.223 0.024 0.000 2.547 24 L HA 0.631 4.971 4.340 -0.000 0.000 0.218 24 L C 1.117 177.996 176.870 0.016 0.000 1.048 24 L CA 0.963 55.817 54.840 0.023 0.000 0.859 24 L CB -0.087 41.986 42.059 0.024 0.000 1.128 24 L HN 0.773 nan 8.230 nan 0.000 0.483 25 K N 1.435 121.843 120.400 0.013 0.000 2.578 25 K HA 0.667 4.987 4.320 -0.000 0.000 0.250 25 K C -2.617 173.988 176.600 0.008 0.000 0.955 25 K CA -1.419 54.874 56.287 0.010 0.000 0.825 25 K CB -0.455 32.050 32.500 0.008 0.000 1.151 25 K HN 0.076 nan 8.250 nan 0.000 0.432 26 P HA -0.063 nan 4.420 nan 0.000 0.264 26 P C -1.537 175.766 177.300 0.005 0.000 1.156 26 P CA -0.712 62.392 63.100 0.007 0.000 0.756 26 P CB 0.377 32.081 31.700 0.006 0.000 0.764 27 P HA -0.201 nan 4.420 nan 0.000 0.217 27 P C -0.185 177.117 177.300 0.003 0.000 1.158 27 P CA 1.174 64.276 63.100 0.004 0.000 0.887 27 P CB -0.117 31.585 31.700 0.003 0.000 0.792 28 S N -2.088 113.613 115.700 0.003 0.000 3.454 28 S HA 0.093 4.563 4.470 -0.000 0.000 0.508 28 S C -0.045 174.556 174.600 0.002 0.000 0.738 28 S CA 0.557 58.759 58.200 0.002 0.000 1.383 28 S CB -2.086 61.116 63.200 0.003 0.000 0.945 28 S HN 0.574 nan 8.310 nan 0.000 0.768 29 F N -1.911 118.040 119.950 0.002 0.000 4.310 29 F HA 0.696 5.223 4.527 -0.000 0.000 0.310 29 F C -0.129 175.671 175.800 0.001 0.000 0.880 29 F CA 0.264 58.265 58.000 0.001 0.000 0.777 29 F CB -0.619 38.382 39.000 0.001 0.000 1.871 29 F HN 0.765 nan 8.300 nan 0.000 0.451 46 S N 0.011 115.709 115.700 -0.002 0.000 2.603 46 S HA 0.412 4.882 4.470 -0.000 0.000 0.220 46 S C 1.379 175.978 174.600 -0.002 0.000 0.967 46 S CA 0.639 58.837 58.200 -0.002 0.000 0.920 46 S CB -0.409 62.789 63.200 -0.002 0.000 0.773 46 S HN 0.598 nan 8.310 nan 0.000 0.529 47 L N 1.080 122.302 121.223 -0.002 0.000 2.463 47 L HA 0.239 4.579 4.340 -0.000 0.000 0.300 47 L C 1.629 178.498 176.870 -0.002 0.000 1.315 47 L CA 1.670 56.509 54.840 -0.002 0.000 0.824 47 L CB -0.972 41.086 42.059 -0.002 0.000 1.058 47 L HN 0.724 nan 8.230 nan 0.000 0.588 48 E N -1.393 118.806 120.200 -0.002 0.000 2.034 48 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 48 E C 1.678 178.277 176.600 -0.002 0.000 0.963 48 E CA 1.115 57.514 56.400 -0.002 0.000 0.831 48 E CB -0.362 29.337 29.700 -0.002 0.000 0.801 48 E HN 0.981 nan 8.360 nan 0.000 0.463 49 E N -0.284 119.915 120.200 -0.002 0.000 3.568 49 E HA -0.381 3.969 4.350 -0.000 0.000 0.203 49 E C 0.852 177.450 176.600 -0.003 0.000 1.102 49 E CA 2.873 59.272 56.400 -0.002 0.000 1.934 49 E CB -1.635 28.063 29.700 -0.003 0.000 1.800 49 E HN 0.497 nan 8.360 nan 0.000 0.320 50 I N 2.031 122.599 120.570 -0.003 0.000 2.366 50 I HA 0.206 4.376 4.170 -0.000 0.000 0.302 50 I C 1.104 177.220 176.117 -0.002 0.000 1.194 50 I CA 0.864 62.162 61.300 -0.003 0.000 1.667 50 I CB -0.815 37.183 38.000 -0.003 0.000 1.501 50 I HN 0.408 nan 8.210 nan 0.000 0.776 51 Q N 0.849 120.647 119.800 -0.002 0.000 2.247 51 Q HA 0.194 4.534 4.340 -0.000 0.000 0.211 51 Q C 1.370 177.369 176.000 -0.001 0.000 0.861 51 Q CA 0.389 56.191 55.803 -0.001 0.000 0.949 51 Q CB -0.173 28.564 28.738 -0.001 0.000 1.115 51 Q HN 0.681 nan 8.270 nan 0.000 0.507 52 K N 0.438 120.836 120.400 -0.002 0.000 2.551 52 K HA 0.078 4.398 4.320 -0.000 0.000 0.192 52 K C 1.422 178.020 176.600 -0.004 0.000 1.027 52 K CA 0.163 56.448 56.287 -0.003 0.000 1.059 52 K CB 0.248 32.746 32.500 -0.004 0.000 0.831 52 K HN 0.014 nan 8.250 nan 0.000 0.508 53 K N 0.687 121.085 120.400 -0.003 0.000 2.078 53 K HA 0.005 4.324 4.320 -0.000 0.000 0.203 53 K C 1.627 178.226 176.600 -0.002 0.000 1.043 53 K CA 0.798 57.083 56.287 -0.004 0.000 0.960 53 K CB 0.018 32.516 32.500 -0.003 0.000 0.761 53 K HN 0.260 nan 8.250 nan 0.000 0.448 54 L N 0.429 121.652 121.223 -0.001 0.000 2.675 54 L HA 0.081 4.421 4.340 -0.000 0.000 0.238 54 L C 1.206 178.077 176.870 0.002 0.000 1.155 54 L CA 0.930 55.770 54.840 0.000 0.000 0.881 54 L CB -0.133 41.926 42.059 0.000 0.000 1.008 54 L HN 0.090 nan 8.230 nan 0.000 0.443 55 E N 0.628 120.829 120.200 0.001 0.000 2.244 55 E HA 0.174 4.524 4.350 -0.000 0.000 0.196 55 E C 2.118 178.719 176.600 0.002 0.000 0.939 55 E CA 0.614 57.015 56.400 0.002 0.000 0.884 55 E CB -0.198 29.503 29.700 0.002 0.000 0.850 55 E HN 0.486 nan 8.360 nan 0.000 0.481 56 A N 1.597 124.416 122.820 -0.002 0.000 2.225 56 A HA 0.106 4.426 4.320 -0.000 0.000 0.215 56 A C 2.220 179.802 177.584 -0.002 0.000 1.164 56 A CA 1.285 53.319 52.037 -0.005 0.000 0.710 56 A CB -0.430 18.564 19.000 -0.010 0.000 0.780 56 A HN 0.296 nan 8.150 nan 0.000 0.473 57 A N -0.936 121.886 122.820 0.002 0.000 2.044 57 A HA 0.089 4.409 4.320 -0.000 0.000 0.213 57 A C 1.871 179.462 177.584 0.012 0.000 1.169 57 A CA 1.015 53.055 52.037 0.006 0.000 0.724 57 A CB -0.177 18.825 19.000 0.004 0.000 0.840 57 A HN 0.527 nan 8.150 nan 0.000 0.463 58 E N -0.241 119.966 120.200 0.011 0.000 2.371 58 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 58 E C 0.875 177.489 176.600 0.024 0.000 1.012 58 E CA 0.459 56.868 56.400 0.016 0.000 0.860 58 E CB 0.100 29.807 29.700 0.012 0.000 0.811 58 E HN 0.535 nan 8.360 nan 0.000 0.502 59 E N -0.031 120.181 120.200 0.021 0.000 2.403 59 E HA 0.058 4.408 4.350 -0.000 0.000 0.187 59 E C 1.161 177.789 176.600 0.046 0.000 1.073 59 E CA 0.046 56.464 56.400 0.030 0.000 0.888 59 E CB 0.247 29.953 29.700 0.009 0.000 1.035 59 E HN 0.081 nan 8.360 nan 0.000 0.471 60 R N -1.119 119.412 120.500 0.052 0.000 2.197 60 R HA 0.173 4.513 4.340 -0.000 0.000 0.188 60 R C 2.006 178.357 176.300 0.085 0.000 1.015 60 R CA 0.333 56.481 56.100 0.080 0.000 1.132 60 R CB -0.006 30.321 30.300 0.045 0.000 1.134 60 R HN 0.001 nan 8.270 nan 0.000 0.560 61 R N 1.116 121.645 120.500 0.048 0.000 2.316 61 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 61 R C 1.254 177.573 176.300 0.031 0.000 1.137 61 R CA 1.549 57.668 56.100 0.031 0.000 1.012 61 R CB 0.095 30.406 30.300 0.019 0.000 0.859 61 R HN -0.105 nan 8.270 nan 0.000 0.474 62 K N -0.502 119.930 120.400 0.053 0.000 2.121 62 K HA -0.031 4.289 4.320 -0.000 0.000 0.203 62 K C 1.527 178.166 176.600 0.065 0.000 1.041 62 K CA 0.923 57.240 56.287 0.051 0.000 0.969 62 K CB -0.461 32.073 32.500 0.057 0.000 0.799 62 K HN 0.157 nan 8.250 nan 0.000 0.456 63 Y N 1.491 121.784 120.300 -0.013 0.000 2.333 63 Y HA -0.199 4.351 4.550 -0.000 0.000 0.290 63 Y C 2.202 178.086 175.900 -0.026 0.000 1.144 63 Y CA 1.885 59.975 58.100 -0.016 0.000 1.228 63 Y CB 0.098 38.549 38.460 -0.016 0.000 0.985 63 Y HN 0.225 nan 8.280 nan 0.000 0.542 64 Q N -0.162 119.634 119.800 -0.007 0.000 2.163 64 Q HA -0.150 4.190 4.340 -0.000 0.000 0.198 64 Q C 2.352 178.282 176.000 -0.115 0.000 0.954 64 Q CA 1.435 57.191 55.803 -0.079 0.000 0.851 64 Q CB -0.229 28.509 28.738 0.001 0.000 0.928 64 Q HN 0.592 nan 8.270 nan 0.000 0.459 65 E N 0.032 120.190 120.200 -0.070 0.000 2.021 65 E HA -0.106 4.244 4.350 -0.000 0.000 0.189 65 E C 1.402 177.952 176.600 -0.083 0.000 0.980 65 E CA 0.924 57.287 56.400 -0.061 0.000 0.803 65 E CB -0.197 29.486 29.700 -0.028 0.000 0.766 65 E HN 0.394 nan 8.360 nan 0.000 0.449 66 A N 1.029 123.800 122.820 -0.082 0.000 2.276 66 A HA -0.158 4.162 4.320 -0.000 0.000 0.205 66 A C 1.602 179.095 177.584 -0.151 0.000 1.234 66 A CA 1.512 53.499 52.037 -0.083 0.000 0.797 66 A CB -0.533 18.441 19.000 -0.043 0.000 0.769 66 A HN 0.536 nan 8.150 nan 0.000 0.491 67 E N -2.067 118.001 120.200 -0.220 0.000 2.357 67 E HA 0.238 4.588 4.350 -0.000 0.000 0.202 67 E C 1.253 177.754 176.600 -0.165 0.000 0.855 67 E CA 0.588 56.836 56.400 -0.255 0.000 1.048 67 E CB -0.438 28.976 29.700 -0.477 0.000 1.037 67 E HN 0.391 nan 8.360 nan 0.000 0.499 68 L N 1.526 122.651 121.223 -0.163 0.000 2.855 68 L HA 0.408 4.748 4.340 -0.000 0.000 0.257 68 L C 1.459 178.318 176.870 -0.017 0.000 1.206 68 L CA 0.816 55.607 54.840 -0.082 0.000 1.042 68 L CB -1.384 40.622 42.059 -0.088 0.000 1.321 68 L HN 0.382 nan 8.230 nan 0.000 0.417 69 L N -1.419 119.795 121.223 -0.014 0.000 2.738 69 L HA 0.257 4.597 4.340 -0.000 0.000 0.175 69 L C 2.264 179.147 176.870 0.023 0.000 1.125 69 L CA 0.542 55.381 54.840 -0.000 0.000 0.857 69 L CB 0.004 42.051 42.059 -0.019 0.000 1.300 69 L HN 0.379 nan 8.230 nan 0.000 0.499 70 K N -0.673 119.737 120.400 0.017 0.000 2.585 70 K HA -0.186 4.134 4.320 -0.000 0.000 0.194 70 K C 1.064 177.723 176.600 0.099 0.000 1.037 70 K CA 1.261 57.570 56.287 0.036 0.000 0.964 70 K CB -0.253 32.255 32.500 0.015 0.000 0.787 70 K HN 0.589 nan 8.250 nan 0.000 0.488 71 H N -0.842 118.200 119.070 -0.047 0.000 2.750 71 H HA 0.082 4.638 4.556 -0.000 0.000 0.263 71 H C 0.933 176.241 175.328 -0.034 0.000 0.964 71 H CA -0.042 55.980 56.048 -0.042 0.000 1.205 71 H CB 0.821 30.552 29.762 -0.052 0.000 1.454 71 H HN 0.082 nan 8.280 nan 0.000 0.503 72 L N 0.153 121.409 121.223 0.055 0.000 2.477 72 L HA 0.173 4.513 4.340 -0.000 0.000 0.220 72 L C 2.568 179.437 176.870 -0.002 0.000 1.106 72 L CA 0.768 55.615 54.840 0.011 0.000 0.851 72 L CB -1.025 41.043 42.059 0.016 0.000 0.994 72 L HN 0.150 nan 8.230 nan 0.000 0.462 73 A N -0.263 122.560 122.820 0.004 0.000 1.940 73 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 73 A C 2.271 179.847 177.584 -0.012 0.000 1.176 73 A CA 1.639 53.676 52.037 0.000 0.000 0.631 73 A CB -0.239 18.765 19.000 0.006 0.000 0.814 73 A HN 0.420 nan 8.150 nan 0.000 0.446 74 E N -0.530 119.644 120.200 -0.042 0.000 2.004 74 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 74 E C 1.645 178.217 176.600 -0.047 0.000 0.987 74 E CA 0.858 57.216 56.400 -0.070 0.000 0.822 74 E CB -0.128 29.462 29.700 -0.183 0.000 0.779 74 E HN 0.398 nan 8.360 nan 0.000 0.458 75 K N 0.697 121.046 120.400 -0.084 0.000 2.687 75 K HA -0.131 4.189 4.320 -0.000 0.000 0.197 75 K C 1.341 177.936 176.600 -0.008 0.000 1.018 75 K CA 0.230 56.471 56.287 -0.076 0.000 1.035 75 K CB 0.143 32.582 32.500 -0.102 0.000 0.834 75 K HN -0.114 nan 8.250 nan 0.000 0.496 76 R N 0.389 120.898 120.500 0.015 0.000 1.966 76 R HA 0.086 4.426 4.340 -0.000 0.000 0.191 76 R C 0.717 177.050 176.300 0.055 0.000 1.542 76 R CA 0.442 56.561 56.100 0.031 0.000 1.210 76 R CB -0.170 30.139 30.300 0.015 0.000 1.039 76 R HN -0.001 nan 8.270 nan 0.000 0.476 77 E N 0.772 120.995 120.200 0.038 0.000 2.608 77 E HA -0.182 4.168 4.350 -0.000 0.000 0.213 77 E C -0.059 176.580 176.600 0.064 0.000 1.356 77 E CA 0.477 56.897 56.400 0.033 0.000 1.201 77 E CB -0.297 29.413 29.700 0.016 0.000 1.210 77 E HN 0.372 nan 8.360 nan 0.000 0.456 78 H N -1.164 117.892 119.070 -0.023 0.000 2.657 78 H HA 0.122 4.678 4.556 -0.000 0.000 0.262 78 H C 1.747 177.065 175.328 -0.017 0.000 0.965 78 H CA 0.407 56.441 56.048 -0.023 0.000 1.184 78 H CB 0.564 30.308 29.762 -0.029 0.000 1.443 78 H HN 0.073 nan 8.280 nan 0.000 0.462 79 E N 0.957 121.220 120.200 0.105 0.000 2.021 79 E HA -0.245 4.105 4.350 -0.000 0.000 0.200 79 E C 2.184 178.773 176.600 -0.019 0.000 1.015 79 E CA 1.419 57.842 56.400 0.039 0.000 0.824 79 E CB 0.003 29.727 29.700 0.040 0.000 0.762 79 E HN 0.184 nan 8.360 nan 0.000 0.454 80 R N 0.655 121.148 120.500 -0.010 0.000 2.196 80 R HA -0.329 4.011 4.340 -0.000 0.000 0.244 80 R C 2.149 178.414 176.300 -0.058 0.000 1.121 80 R CA 2.466 58.551 56.100 -0.025 0.000 0.930 80 R CB -0.621 29.670 30.300 -0.014 0.000 0.890 80 R HN 0.277 nan 8.270 nan 0.000 0.435 81 E N -0.916 119.224 120.200 -0.100 0.000 2.058 81 E HA -0.198 4.151 4.350 -0.000 0.000 0.194 81 E C 2.043 178.543 176.600 -0.166 0.000 0.997 81 E CA 1.905 58.214 56.400 -0.152 0.000 0.801 81 E CB -0.097 29.452 29.700 -0.251 0.000 0.746 81 E HN 0.505 nan 8.360 nan 0.000 0.450 82 V N 0.640 120.433 119.914 -0.202 0.000 2.649 82 V HA -0.059 4.061 4.120 -0.000 0.000 0.248 82 V C 2.478 178.529 176.094 -0.072 0.000 1.054 82 V CA 2.030 64.240 62.300 -0.149 0.000 1.073 82 V CB -0.884 30.854 31.823 -0.142 0.000 0.699 82 V HN 0.284 nan 8.190 nan 0.000 0.463 83 I N -1.038 119.501 120.570 -0.052 0.000 2.546 83 I HA -0.121 4.048 4.170 -0.000 0.000 0.255 83 I C 2.247 178.347 176.117 -0.027 0.000 1.163 83 I CA 2.672 63.956 61.300 -0.028 0.000 1.457 83 I CB -0.608 37.381 38.000 -0.017 0.000 1.092 83 I HN 0.568 nan 8.210 nan 0.000 0.434 84 Q N 0.959 120.736 119.800 -0.038 0.000 2.376 84 Q HA 0.149 4.489 4.340 -0.000 0.000 0.206 84 Q C 2.050 178.032 176.000 -0.030 0.000 0.921 84 Q CA 1.441 57.226 55.803 -0.030 0.000 0.911 84 Q CB -0.215 28.504 28.738 -0.032 0.000 1.032 84 Q HN 0.691 nan 8.270 nan 0.000 0.510 85 K N -0.682 119.693 120.400 -0.042 0.000 2.458 85 K HA 0.474 4.794 4.320 -0.000 0.000 0.194 85 K C 1.468 178.053 176.600 -0.025 0.000 1.024 85 K CA 0.776 57.041 56.287 -0.036 0.000 1.108 85 K CB -0.174 32.295 32.500 -0.052 0.000 0.846 85 K HN 0.340 nan 8.250 nan 0.000 0.518 86 A N 0.261 123.068 122.820 -0.022 0.000 1.942 86 A HA 0.280 4.600 4.320 -0.000 0.000 0.209 86 A C 2.191 179.774 177.584 -0.001 0.000 1.214 86 A CA 0.851 52.880 52.037 -0.013 0.000 0.686 86 A CB 0.036 19.027 19.000 -0.015 0.000 0.871 86 A HN 0.332 nan 8.150 nan 0.000 0.460 87 I N 0.438 121.007 120.570 -0.001 0.000 2.286 87 I HA -0.078 4.092 4.170 -0.000 0.000 0.245 87 I C 2.962 179.086 176.117 0.011 0.000 1.104 87 I CA 1.466 62.771 61.300 0.008 0.000 1.397 87 I CB -0.385 37.617 38.000 0.003 0.000 1.072 87 I HN 0.452 nan 8.210 nan 0.000 0.417 88 E N 1.374 121.576 120.200 0.003 0.000 2.097 88 E HA -0.323 4.027 4.350 -0.000 0.000 0.196 88 E C 1.936 178.546 176.600 0.016 0.000 1.000 88 E CA 1.805 58.207 56.400 0.005 0.000 0.804 88 E CB -1.008 28.689 29.700 -0.005 0.000 0.740 88 E HN 0.819 nan 8.360 nan 0.000 0.454 89 E N -0.753 119.456 120.200 0.015 0.000 2.442 89 E HA 0.017 4.367 4.350 -0.000 0.000 0.195 89 E C 1.851 178.484 176.600 0.055 0.000 1.030 89 E CA 0.801 57.218 56.400 0.028 0.000 0.869 89 E CB -0.003 29.703 29.700 0.009 0.000 0.857 89 E HN 0.442 nan 8.360 nan 0.000 0.505 90 N N 1.514 120.247 118.700 0.055 0.000 2.182 90 N HA -0.102 4.638 4.740 -0.000 0.000 0.186 90 N C 1.530 177.113 175.510 0.121 0.000 1.036 90 N CA 1.574 54.680 53.050 0.093 0.000 0.850 90 N CB -0.071 38.456 38.487 0.067 0.000 1.010 90 N HN 0.241 nan 8.380 nan 0.000 0.432 91 N N 0.498 119.239 118.700 0.069 0.000 2.443 91 N HA -0.186 4.554 4.740 -0.000 0.000 0.184 91 N C 1.000 176.538 175.510 0.046 0.000 1.037 91 N CA 0.534 53.613 53.050 0.047 0.000 0.896 91 N CB -0.519 37.981 38.487 0.022 0.000 0.959 91 N HN 0.383 nan 8.380 nan 0.000 0.442 92 N N 0.982 119.722 118.700 0.067 0.000 2.104 92 N HA -0.155 4.584 4.740 -0.000 0.000 0.190 92 N C 1.369 176.946 175.510 0.111 0.000 1.024 92 N CA 0.890 53.982 53.050 0.071 0.000 0.853 92 N CB -0.205 38.325 38.487 0.072 0.000 1.008 92 N HN 0.199 nan 8.380 nan 0.000 0.424 93 F N 1.255 121.202 119.950 -0.005 0.000 2.098 93 F HA 0.036 4.563 4.527 -0.000 0.000 0.294 93 F C 2.290 178.088 175.800 -0.004 0.000 1.107 93 F CA 0.614 58.611 58.000 -0.004 0.000 1.234 93 F CB -0.719 38.278 39.000 -0.004 0.000 1.002 93 F HN -0.108 nan 8.300 nan 0.000 0.472 94 I N 1.419 121.887 120.570 -0.170 0.000 2.127 94 I HA -0.265 3.905 4.170 -0.000 0.000 0.241 94 I C 2.289 178.273 176.117 -0.221 0.000 1.075 94 I CA 2.433 63.568 61.300 -0.276 0.000 1.334 94 I CB -0.726 37.226 38.000 -0.080 0.000 1.040 94 I HN 0.191 nan 8.210 nan 0.000 0.405 95 K N 0.233 120.566 120.400 -0.112 0.000 2.745 95 K HA 0.151 4.471 4.320 -0.000 0.000 0.223 95 K C 1.165 177.721 176.600 -0.074 0.000 1.057 95 K CA 0.485 56.723 56.287 -0.082 0.000 1.217 95 K CB -0.587 31.887 32.500 -0.042 0.000 0.993 95 K HN 0.448 nan 8.250 nan 0.000 0.478 96 M N -1.665 117.868 119.600 -0.112 0.000 2.777 96 M HA 0.295 4.775 4.480 -0.000 0.000 0.244 96 M C 1.957 178.176 176.300 -0.135 0.000 1.457 96 M CA 1.339 56.588 55.300 -0.084 0.000 1.174 96 M CB 0.565 33.148 32.600 -0.029 0.000 1.321 96 M HN 0.270 nan 8.290 nan 0.000 0.546 97 A N 0.777 123.434 122.820 -0.272 0.000 2.208 97 A HA -0.003 4.317 4.320 -0.000 0.000 0.209 97 A C 1.998 179.452 177.584 -0.215 0.000 1.161 97 A CA 0.727 52.583 52.037 -0.303 0.000 0.782 97 A CB -0.453 18.174 19.000 -0.621 0.000 0.816 97 A HN 0.571 nan 8.150 nan 0.000 0.477 98 K N 0.624 120.917 120.400 -0.179 0.000 1.973 98 K HA -0.164 4.155 4.320 -0.000 0.000 0.210 98 K C 2.013 178.565 176.600 -0.079 0.000 1.045 98 K CA 1.557 57.776 56.287 -0.114 0.000 0.937 98 K CB -0.170 32.275 32.500 -0.092 0.000 0.721 98 K HN 0.578 nan 8.250 nan 0.000 0.438 99 E N 0.624 120.784 120.200 -0.067 0.000 2.427 99 E HA -0.124 4.225 4.350 -0.000 0.000 0.196 99 E C 1.610 178.186 176.600 -0.041 0.000 1.028 99 E CA 1.085 57.457 56.400 -0.046 0.000 0.864 99 E CB 0.008 29.687 29.700 -0.036 0.000 0.813 99 E HN 0.221 nan 8.360 nan 0.000 0.514 100 K N 1.051 121.419 120.400 -0.053 0.000 2.442 100 K HA -0.024 4.295 4.320 -0.000 0.000 0.198 100 K C 1.717 178.296 176.600 -0.035 0.000 1.044 100 K CA 1.226 57.488 56.287 -0.041 0.000 0.948 100 K CB -0.595 31.875 32.500 -0.050 0.000 0.762 100 K HN 0.175 nan 8.250 nan 0.000 0.472 101 L N -0.941 120.257 121.223 -0.042 0.000 2.575 101 L HA 0.428 4.767 4.340 -0.000 0.000 0.188 101 L C 2.094 178.950 176.870 -0.024 0.000 1.290 101 L CA 0.780 55.600 54.840 -0.032 0.000 2.165 101 L CB -0.159 41.877 42.059 -0.039 0.000 1.984 101 L HN 0.182 nan 8.230 nan 0.000 1.006 102 A N -0.269 122.537 122.820 -0.024 0.000 2.167 102 A HA 0.211 4.531 4.320 -0.000 0.000 0.220 102 A C 0.846 178.421 177.584 -0.015 0.000 1.548 102 A CA 1.243 53.269 52.037 -0.017 0.000 1.583 102 A CB -1.483 17.507 19.000 -0.018 0.000 0.761 102 A HN 0.591 nan 8.150 nan 0.000 0.627 103 Q N -0.241 119.550 119.800 -0.015 0.000 2.028 103 Q HA 0.325 4.665 4.340 -0.000 0.000 0.207 103 Q C 0.452 176.446 176.000 -0.009 0.000 0.776 103 Q CA 0.355 56.151 55.803 -0.011 0.000 1.015 103 Q CB 0.051 28.781 28.738 -0.014 0.000 1.215 103 Q HN 0.556 nan 8.270 nan 0.000 0.445 104 K N -0.412 119.982 120.400 -0.009 0.000 3.307 104 K HA 0.496 4.816 4.320 -0.000 0.000 0.188 104 K C -0.229 176.368 176.600 -0.005 0.000 1.063 104 K CA 0.191 56.475 56.287 -0.006 0.000 0.949 104 K CB 0.130 32.626 32.500 -0.007 0.000 0.707 104 K HN 0.344 nan 8.250 nan 0.000 0.441 105 M N -0.883 118.715 119.600 -0.004 0.000 1.712 105 M HA 0.052 4.532 4.480 -0.000 0.000 0.373 105 M C 0.040 176.339 176.300 -0.002 0.000 0.819 105 M CA 0.214 55.512 55.300 -0.003 0.000 1.174 105 M CB 0.711 33.307 32.600 -0.006 0.000 2.363 105 M HN 0.036 nan 8.290 nan 0.000 0.871 106 E N 0.436 120.633 120.200 -0.004 0.000 2.476 106 E HA 0.157 4.507 4.350 -0.000 0.000 0.196 106 E C 1.140 177.740 176.600 -0.000 0.000 1.029 106 E CA 0.686 57.085 56.400 -0.002 0.000 0.896 106 E CB 0.580 30.277 29.700 -0.005 0.000 1.012 106 E HN 0.500 nan 8.360 nan 0.000 0.475 107 S N -0.641 115.059 115.700 0.000 0.000 2.524 107 S HA 0.095 4.565 4.470 -0.000 0.000 0.215 107 S C 1.407 176.011 174.600 0.006 0.000 0.986 107 S CA -0.180 58.021 58.200 0.003 0.000 0.911 107 S CB 0.158 63.358 63.200 0.001 0.000 0.805 107 S HN 0.102 nan 8.310 nan 0.000 0.501 108 N N 1.994 120.698 118.700 0.006 0.000 2.349 108 N HA 0.015 4.755 4.740 -0.000 0.000 0.180 108 N C 1.783 177.302 175.510 0.014 0.000 1.024 108 N CA 0.716 53.772 53.050 0.011 0.000 0.869 108 N CB -0.148 38.344 38.487 0.008 0.000 1.022 108 N HN 0.410 nan 8.380 nan 0.000 0.433 109 K N 1.321 121.727 120.400 0.009 0.000 2.147 109 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 109 K C 1.861 178.468 176.600 0.012 0.000 1.049 109 K CA 1.659 57.951 56.287 0.009 0.000 0.936 109 K CB -0.086 32.416 32.500 0.004 0.000 0.722 109 K HN 0.273 nan 8.250 nan 0.000 0.446 110 E N 1.416 121.623 120.200 0.011 0.000 2.150 110 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 110 E C 1.612 178.226 176.600 0.023 0.000 0.985 110 E CA 1.427 57.836 56.400 0.014 0.000 0.814 110 E CB -0.802 28.904 29.700 0.009 0.000 0.752 110 E HN 0.606 nan 8.360 nan 0.000 0.466 111 N N -0.497 118.219 118.700 0.027 0.000 2.051 111 N HA -0.188 4.552 4.740 -0.000 0.000 0.192 111 N C 2.310 177.866 175.510 0.077 0.000 1.049 111 N CA 1.377 54.452 53.050 0.041 0.000 0.845 111 N CB -0.155 38.351 38.487 0.031 0.000 1.031 111 N HN 0.492 nan 8.380 nan 0.000 0.425 112 R N 1.610 122.153 120.500 0.073 0.000 2.082 112 R HA -0.116 4.223 4.340 -0.000 0.000 0.234 112 R C 1.745 178.073 176.300 0.047 0.000 1.136 112 R CA 1.494 57.645 56.100 0.085 0.000 0.935 112 R CB -0.543 29.783 30.300 0.043 0.000 0.842 112 R HN 0.239 nan 8.270 nan 0.000 0.430 113 E N 0.301 120.515 120.200 0.023 0.000 2.114 113 E HA -0.241 4.109 4.350 -0.000 0.000 0.199 113 E C 1.909 178.517 176.600 0.014 0.000 1.008 113 E CA 1.828 58.232 56.400 0.006 0.000 0.810 113 E CB -0.149 29.555 29.700 0.006 0.000 0.739 113 E HN 0.625 nan 8.360 nan 0.000 0.456 114 A N 0.179 123.022 122.820 0.038 0.000 2.067 114 A HA -0.144 4.175 4.320 -0.000 0.000 0.217 114 A C 1.791 179.429 177.584 0.090 0.000 1.156 114 A CA 1.401 53.467 52.037 0.048 0.000 0.683 114 A CB -0.422 18.604 19.000 0.043 0.000 0.808 114 A HN 0.273 nan 8.150 nan 0.000 0.455 115 H N -0.362 118.707 119.070 -0.001 0.000 2.512 115 H HA 0.178 4.734 4.556 -0.000 0.000 0.279 115 H C 1.911 177.238 175.328 -0.001 0.000 0.999 115 H CA 1.515 57.562 56.048 -0.001 0.000 1.283 115 H CB -0.363 29.398 29.762 -0.001 0.000 1.421 115 H HN 0.244 nan 8.280 nan 0.000 0.554 116 L N 0.616 121.751 121.223 -0.147 0.000 1.988 116 L HA 0.197 4.537 4.340 -0.000 0.000 0.207 116 L C 2.893 179.718 176.870 -0.075 0.000 1.071 116 L CA 2.208 56.950 54.840 -0.164 0.000 0.744 116 L CB -2.149 39.849 42.059 -0.101 0.000 0.893 116 L HN 0.613 nan 8.230 nan 0.000 0.433 117 A N -0.401 122.403 122.820 -0.027 0.000 1.940 117 A HA 0.124 4.444 4.320 -0.000 0.000 0.219 117 A C 2.541 180.130 177.584 0.008 0.000 1.176 117 A CA 1.966 53.999 52.037 -0.006 0.000 0.631 117 A CB -0.944 18.059 19.000 0.004 0.000 0.814 117 A HN 1.537 nan 8.150 nan 0.000 0.446 118 A N -0.915 121.924 122.820 0.032 0.000 2.252 118 A HA 0.290 4.610 4.320 -0.000 0.000 0.207 118 A C 1.848 179.463 177.584 0.051 0.000 1.194 118 A CA 1.191 53.258 52.037 0.050 0.000 0.809 118 A CB -0.612 18.433 19.000 0.076 0.000 0.814 118 A HN 0.801 nan 8.150 nan 0.000 0.482 119 M N -2.513 117.098 119.600 0.018 0.000 2.567 119 M HA 0.345 4.824 4.480 -0.000 0.000 0.261 119 M C 1.326 177.623 176.300 -0.006 0.000 1.180 119 M CA 1.090 56.391 55.300 0.001 0.000 1.143 119 M CB -0.016 32.555 32.600 -0.048 0.000 1.319 119 M HN 0.120 nan 8.290 nan 0.000 0.490 120 L N 0.626 121.843 121.223 -0.011 0.000 2.179 120 L HA 0.023 4.363 4.340 -0.000 0.000 0.208 120 L C 2.369 179.240 176.870 0.002 0.000 1.096 120 L CA 1.334 56.170 54.840 -0.007 0.000 0.779 120 L CB -0.184 41.869 42.059 -0.011 0.000 0.922 120 L HN 0.480 nan 8.230 nan 0.000 0.443 121 E N -0.264 119.939 120.200 0.006 0.000 2.358 121 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 121 E C 2.107 178.713 176.600 0.010 0.000 1.010 121 E CA 0.512 56.917 56.400 0.009 0.000 0.856 121 E CB 0.206 29.913 29.700 0.011 0.000 0.795 121 E HN 0.228 nan 8.360 nan 0.000 0.504 122 R N -0.733 119.773 120.500 0.011 0.000 2.297 122 R HA 0.116 4.456 4.340 -0.000 0.000 0.197 122 R C 1.018 177.323 176.300 0.008 0.000 0.943 122 R CA 0.255 56.361 56.100 0.010 0.000 1.038 122 R CB 0.314 30.624 30.300 0.016 0.000 0.957 122 R HN 0.181 nan 8.270 nan 0.000 0.484 123 L N -1.209 120.019 121.223 0.009 0.000 2.803 123 L HA 0.161 4.501 4.340 -0.000 0.000 0.246 123 L C 1.719 178.598 176.870 0.015 0.000 1.100 123 L CA 0.548 55.395 54.840 0.011 0.000 0.919 123 L CB 0.398 42.461 42.059 0.006 0.000 1.285 123 L HN -0.019 nan 8.230 nan 0.000 0.522 124 Q N -0.250 119.558 119.800 0.014 0.000 2.311 124 Q HA -0.156 4.184 4.340 -0.000 0.000 0.203 124 Q C 1.719 177.734 176.000 0.025 0.000 0.954 124 Q CA 1.036 56.849 55.803 0.017 0.000 0.885 124 Q CB 0.338 29.083 28.738 0.012 0.000 0.963 124 Q HN 0.503 nan 8.270 nan 0.000 0.471 125 E N 0.521 120.734 120.200 0.023 0.000 2.299 125 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 125 E C 0.886 177.509 176.600 0.038 0.000 0.998 125 E CA 0.625 57.040 56.400 0.025 0.000 0.851 125 E CB 0.255 29.960 29.700 0.008 0.000 0.795 125 E HN 0.025 nan 8.360 nan 0.000 0.492 126 K N 0.167 120.591 120.400 0.041 0.000 2.437 126 K HA 0.057 4.377 4.320 -0.000 0.000 0.205 126 K C 0.218 176.883 176.600 0.108 0.000 1.026 126 K CA -0.058 56.277 56.287 0.080 0.000 1.153 126 K CB 0.543 33.067 32.500 0.040 0.000 0.863 126 K HN 0.029 nan 8.250 nan 0.000 0.502 127 D N 0.031 120.476 120.400 0.075 0.000 2.514 127 D HA -0.010 4.629 4.640 -0.000 0.000 0.249 127 D C 1.819 178.148 176.300 0.048 0.000 1.036 127 D CA 0.671 54.703 54.000 0.053 0.000 0.911 127 D CB 0.436 41.254 40.800 0.030 0.000 1.145 127 D HN 0.082 nan 8.370 nan 0.000 0.495 128 K N 0.486 120.919 120.400 0.055 0.000 2.574 128 K HA -0.108 4.212 4.320 -0.000 0.000 0.193 128 K C 1.550 178.198 176.600 0.079 0.000 1.035 128 K CA 1.244 57.560 56.287 0.049 0.000 0.982 128 K CB -1.025 31.499 32.500 0.040 0.000 0.795 128 K HN 0.333 nan 8.250 nan 0.000 0.491 129 H N -1.118 117.953 119.070 0.001 0.000 2.476 129 H HA 0.432 4.988 4.556 -0.000 0.000 0.292 129 H C 2.181 177.509 175.328 0.001 0.000 1.019 129 H CA 1.142 57.191 56.048 0.001 0.000 1.330 129 H CB 0.302 30.065 29.762 0.001 0.000 1.451 129 H HN 0.293 nan 8.280 nan 0.000 0.535 130 A N 0.756 123.472 122.820 -0.174 0.000 1.969 130 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 130 A C 2.364 179.869 177.584 -0.131 0.000 1.169 130 A CA 1.825 53.740 52.037 -0.203 0.000 0.635 130 A CB -1.154 17.796 19.000 -0.084 0.000 0.810 130 A HN 0.688 nan 8.150 nan 0.000 0.445 131 E N -0.903 119.255 120.200 -0.070 0.000 2.153 131 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 131 E C 1.789 178.362 176.600 -0.045 0.000 0.988 131 E CA 2.007 58.382 56.400 -0.042 0.000 0.811 131 E CB -1.106 28.585 29.700 -0.015 0.000 0.746 131 E HN 0.914 nan 8.360 nan 0.000 0.466 132 E N -0.089 120.078 120.200 -0.055 0.000 2.400 132 E HA 0.267 4.617 4.350 -0.000 0.000 0.195 132 E C 2.251 178.817 176.600 -0.057 0.000 1.012 132 E CA 1.082 57.461 56.400 -0.035 0.000 0.875 132 E CB -0.227 29.476 29.700 0.006 0.000 0.859 132 E HN 0.972 nan 8.360 nan 0.000 0.498 133 V N -0.913 118.928 119.914 -0.121 0.000 3.471 133 V HA 0.136 4.256 4.120 -0.000 0.000 0.258 133 V C 2.378 178.423 176.094 -0.081 0.000 1.192 133 V CA 1.198 63.434 62.300 -0.108 0.000 1.116 133 V CB 0.158 31.888 31.823 -0.154 0.000 0.792 133 V HN 0.486 nan 8.190 nan 0.000 0.459 134 R N 1.935 122.386 120.500 -0.082 0.000 2.075 134 R HA 0.044 4.384 4.340 -0.000 0.000 0.232 134 R C 1.991 178.269 176.300 -0.036 0.000 1.126 134 R CA 2.016 58.083 56.100 -0.055 0.000 0.963 134 R CB -0.663 29.605 30.300 -0.052 0.000 0.858 134 R HN 0.462 nan 8.270 nan 0.000 0.435 135 K N 0.804 121.185 120.400 -0.033 0.000 2.476 135 K HA 0.060 4.380 4.320 -0.000 0.000 0.196 135 K C 1.108 177.696 176.600 -0.020 0.000 1.025 135 K CA 0.775 57.049 56.287 -0.022 0.000 1.138 135 K CB -0.635 31.855 32.500 -0.017 0.000 0.860 135 K HN 0.520 nan 8.250 nan 0.000 0.515 136 N N 0.402 119.086 118.700 -0.026 0.000 2.405 136 N HA -0.038 4.701 4.740 -0.000 0.000 0.175 136 N C 2.012 177.512 175.510 -0.017 0.000 1.051 136 N CA 1.366 54.405 53.050 -0.020 0.000 0.899 136 N CB 0.102 38.575 38.487 -0.022 0.000 1.000 136 N HN 0.389 nan 8.380 nan 0.000 0.451 137 K N 0.580 120.967 120.400 -0.021 0.000 2.063 137 K HA -0.019 4.301 4.320 -0.000 0.000 0.208 137 K C 1.614 178.207 176.600 -0.012 0.000 1.048 137 K CA 1.835 58.112 56.287 -0.017 0.000 0.928 137 K CB -1.975 30.514 32.500 -0.019 0.000 0.713 137 K HN 0.603 nan 8.250 nan 0.000 0.442 138 E N -0.177 120.016 120.200 -0.013 0.000 3.079 138 E HA 0.482 4.832 4.350 -0.000 0.000 0.267 138 E C 0.263 176.859 176.600 -0.008 0.000 1.509 138 E CA 0.694 57.089 56.400 -0.009 0.000 1.630 138 E CB -1.746 27.948 29.700 -0.009 0.000 1.373 138 E HN 1.546 nan 8.360 nan 0.000 0.439 139 L N -1.956 119.263 121.223 -0.007 0.000 2.572 139 L HA 0.798 5.138 4.340 -0.000 0.000 0.249 139 L C -0.232 176.635 176.870 -0.004 0.000 1.114 139 L CA -0.108 54.729 54.840 -0.005 0.000 0.933 139 L CB -0.202 41.855 42.059 -0.004 0.000 1.131 139 L HN 0.959 nan 8.230 nan 0.000 0.507 140 K N -0.081 120.317 120.400 -0.004 0.000 2.560 140 K HA 0.965 5.284 4.320 -0.000 0.000 0.276 140 K C -0.608 175.990 176.600 -0.003 0.000 1.025 140 K CA 1.172 57.457 56.287 -0.003 0.000 0.974 140 K CB 0.134 32.631 32.500 -0.004 0.000 1.347 140 K HN 2.549 nan 8.250 nan 0.000 0.447 141 E N 0.000 120.199 120.200 -0.002 0.000 2.725 141 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 141 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 141 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 141 E HN 0.000 nan 8.360 nan 0.000 0.440