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 3a6s_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKLQIAVGI IRNENNEIFI TRXXXXXXXX NKLEFPGGKI EMGETPEQAV DATA SEQUENCE VRELQEEVGI TPQHFSLFEK LEYEFPDRHI TLWFWLVERW EGEPWGKEGQ DATA SEQUENCE PGEWMSLVGL NADDFPPANE PVIAKLKRL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.333 176.300 0.055 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.628 32.600 0.046 0.000 1.302 2 K N 2.499 122.942 120.400 0.072 0.000 2.477 2 K HA 0.808 5.138 4.320 0.015 0.000 0.255 2 K C -1.799 174.860 176.600 0.099 0.000 0.952 2 K CA -0.482 55.849 56.287 0.073 0.000 0.826 2 K CB 2.017 34.555 32.500 0.064 0.000 1.331 2 K HN 0.696 nan 8.250 nan 0.000 0.437 3 K N 2.101 122.562 120.400 0.101 0.000 2.221 3 K HA 0.533 4.863 4.320 0.015 0.000 0.258 3 K C -1.227 175.444 176.600 0.118 0.000 0.944 3 K CA -1.071 55.297 56.287 0.136 0.000 0.823 3 K CB 1.508 34.095 32.500 0.145 0.000 1.113 3 K HN 0.363 nan 8.250 nan 0.000 0.431 4 L N 2.847 124.143 121.223 0.121 0.000 2.342 4 L HA 0.303 4.652 4.340 0.015 0.000 0.276 4 L C -1.276 175.671 176.870 0.128 0.000 0.997 4 L CA 0.012 54.913 54.840 0.102 0.000 0.838 4 L CB 1.382 43.490 42.059 0.082 0.000 1.224 4 L HN 0.577 nan 8.230 nan 0.000 0.416 5 Q N 5.481 125.372 119.800 0.151 0.000 2.309 5 Q HA 0.671 5.021 4.340 0.015 0.000 0.264 5 Q C -1.229 174.876 176.000 0.175 0.000 1.008 5 Q CA -0.690 55.252 55.803 0.230 0.000 0.853 5 Q CB 3.037 31.976 28.738 0.334 0.000 1.314 5 Q HN 0.626 nan 8.270 nan 0.000 0.448 6 I N 1.209 121.909 120.570 0.217 0.000 2.498 6 I HA 0.536 4.715 4.170 0.015 0.000 0.290 6 I C -0.734 175.485 176.117 0.171 0.000 1.032 6 I CA -0.915 60.461 61.300 0.126 0.000 1.073 6 I CB 1.994 40.026 38.000 0.053 0.000 1.251 6 I HN 0.594 nan 8.210 nan 0.000 0.426 7 A N 6.549 129.433 122.820 0.107 0.000 2.290 7 A HA 0.789 5.118 4.320 0.015 0.000 0.310 7 A C -0.635 177.001 177.584 0.087 0.000 1.202 7 A CA -0.427 51.712 52.037 0.169 0.000 0.837 7 A CB 0.900 19.944 19.000 0.074 0.000 1.139 7 A HN 0.450 nan 8.150 nan 0.000 0.509 8 V N 1.705 121.677 119.914 0.096 0.000 2.604 8 V HA 0.729 4.859 4.120 0.015 0.000 0.305 8 V C 0.651 176.835 176.094 0.150 0.000 1.043 8 V CA -0.282 62.031 62.300 0.022 0.000 0.888 8 V CB 1.984 33.645 31.823 -0.270 0.000 0.995 8 V HN 1.131 nan 8.190 nan 0.000 0.429 9 G N 3.808 112.668 108.800 0.099 0.000 2.422 9 G HA2 0.703 4.673 3.960 0.015 0.000 0.317 9 G HA3 0.703 4.673 3.960 0.015 0.000 0.317 9 G C -0.796 174.108 174.900 0.006 0.000 1.210 9 G CA -0.463 44.673 45.100 0.059 0.000 0.930 9 G HN 0.651 nan 8.290 nan 0.000 0.468 10 I N 3.699 124.227 120.570 -0.071 0.000 2.347 10 I HA 0.248 4.428 4.170 0.015 0.000 0.283 10 I C -0.168 175.918 176.117 -0.051 0.000 1.058 10 I CA -0.399 60.778 61.300 -0.204 0.000 1.202 10 I CB 1.058 38.783 38.000 -0.459 0.000 1.386 10 I HN 0.258 nan 8.210 nan 0.000 0.475 11 I N 6.284 126.856 120.570 0.004 0.000 2.337 11 I HA 0.328 4.507 4.170 0.015 0.000 0.291 11 I C 0.410 176.672 176.117 0.242 0.000 1.046 11 I CA -0.200 61.093 61.300 -0.010 0.000 1.324 11 I CB 0.542 38.356 38.000 -0.310 0.000 1.409 11 I HN 0.532 nan 8.210 nan 0.000 0.494 12 R N 5.894 126.619 120.500 0.374 0.000 2.437 12 R HA 0.340 4.690 4.340 0.015 0.000 0.310 12 R C -0.493 176.152 176.300 0.576 0.000 0.955 12 R CA -0.682 55.689 56.100 0.453 0.000 0.851 12 R CB 1.180 31.629 30.300 0.249 0.000 1.161 12 R HN 0.773 nan 8.270 nan 0.000 0.446 13 N N 1.470 120.458 118.700 0.481 0.000 2.418 13 N HA -0.053 4.696 4.740 0.015 0.000 0.283 13 N C 0.564 176.134 175.510 0.101 0.000 1.267 13 N CA -0.415 52.773 53.050 0.231 0.000 0.975 13 N CB 0.308 38.668 38.487 -0.211 0.000 1.167 13 N HN 0.692 nan 8.380 nan 0.000 0.581 14 E N -0.913 119.284 120.200 -0.005 0.000 2.265 14 E HA -0.145 4.215 4.350 0.015 0.000 0.196 14 E C -0.090 176.514 176.600 0.006 0.000 0.996 14 E CA 0.827 57.221 56.400 -0.010 0.000 0.832 14 E CB -0.293 29.376 29.700 -0.052 0.000 0.756 14 E HN 0.638 nan 8.360 nan 0.000 0.491 15 N N 0.764 119.464 118.700 0.000 0.000 2.320 15 N HA 0.020 4.770 4.740 0.015 0.000 0.237 15 N C -0.443 175.105 175.510 0.064 0.000 1.129 15 N CA -0.067 52.994 53.050 0.019 0.000 0.854 15 N CB 0.196 38.680 38.487 -0.005 0.000 1.083 15 N HN 0.099 nan 8.380 nan 0.000 0.504 16 N N 1.675 120.430 118.700 0.091 0.000 2.727 16 N HA -0.210 4.539 4.740 0.015 0.000 0.249 16 N C -1.305 174.305 175.510 0.166 0.000 1.048 16 N CA 0.864 53.988 53.050 0.122 0.000 0.714 16 N CB -0.819 37.724 38.487 0.094 0.000 0.959 16 N HN 0.467 nan 8.380 nan 0.000 0.544 17 E N 0.025 120.360 120.200 0.225 0.000 2.207 17 E HA 0.580 4.940 4.350 0.015 0.000 0.270 17 E C 0.243 177.164 176.600 0.535 0.000 0.927 17 E CA -0.894 55.712 56.400 0.343 0.000 0.799 17 E CB 1.399 31.310 29.700 0.350 0.000 1.172 17 E HN 0.433 nan 8.360 nan 0.000 0.404 18 I N -0.958 119.904 120.570 0.486 0.000 2.603 18 I HA 0.503 4.682 4.170 0.015 0.000 0.300 18 I C -0.891 175.373 176.117 0.245 0.000 1.017 18 I CA -1.032 60.522 61.300 0.424 0.000 1.098 18 I CB 1.247 39.447 38.000 0.333 0.000 1.279 18 I HN 0.402 nan 8.210 nan 0.000 0.437 19 F N 7.678 127.477 119.950 -0.252 0.000 2.413 19 F HA 0.604 5.140 4.527 0.015 0.000 0.359 19 F C -0.430 175.238 175.800 -0.220 0.000 1.122 19 F CA -0.610 56.994 58.000 -0.661 0.000 1.160 19 F CB 0.669 39.023 39.000 -1.076 0.000 1.146 19 F HN 0.492 nan 8.300 nan 0.000 0.514 20 I N 2.690 122.888 120.570 -0.621 0.000 2.785 20 I HA 0.668 4.848 4.170 0.015 0.000 0.302 20 I C -0.426 175.302 176.117 -0.649 0.000 1.069 20 I CA -0.688 60.347 61.300 -0.442 0.000 1.045 20 I CB 1.683 39.517 38.000 -0.276 0.000 1.236 20 I HN 0.470 nan 8.210 nan 0.000 0.429 21 T N 1.069 115.348 114.554 -0.458 0.000 2.929 21 T HA 0.749 5.109 4.350 0.015 0.000 0.284 21 T C 0.021 174.517 174.700 -0.339 0.000 1.014 21 T CA -0.698 61.169 62.100 -0.388 0.000 1.051 21 T CB 1.697 70.417 68.868 -0.247 0.000 1.028 21 T HN 0.855 nan 8.240 nan 0.000 0.485 32 K N 1.031 121.336 120.400 -0.159 0.000 2.258 32 K HA 0.370 4.699 4.320 0.015 0.000 0.264 32 K C 0.669 177.061 176.600 -0.346 0.000 1.007 32 K CA -0.203 55.955 56.287 -0.215 0.000 0.941 32 K CB 1.512 33.923 32.500 -0.149 0.000 0.966 32 K HN 0.191 nan 8.250 nan 0.000 0.480 33 L N 1.724 122.586 121.223 -0.602 0.000 2.357 33 L HA 0.350 4.699 4.340 0.015 0.000 0.273 33 L C 0.537 176.862 176.870 -0.908 0.000 1.080 33 L CA -0.170 54.109 54.840 -0.935 0.000 0.803 33 L CB 0.669 41.766 42.059 -1.604 0.000 1.174 33 L HN 0.515 nan 8.230 nan 0.000 0.443 34 E N 0.904 120.739 120.200 -0.610 0.000 2.433 34 E HA 0.473 4.832 4.350 0.015 0.000 0.278 34 E C -1.643 174.806 176.600 -0.252 0.000 0.976 34 E CA -0.789 55.429 56.400 -0.303 0.000 0.793 34 E CB 2.427 32.053 29.700 -0.123 0.000 1.311 34 E HN 0.163 nan 8.360 nan 0.000 0.460 35 F N 1.726 121.784 119.950 0.180 0.000 2.399 35 F HA 0.360 4.895 4.527 0.014 0.000 0.328 35 F C -1.719 174.123 175.800 0.070 0.000 1.084 35 F CA -2.026 56.060 58.000 0.143 0.000 1.053 35 F CB 0.272 39.412 39.000 0.232 0.000 1.209 35 F HN 0.140 nan 8.300 nan 0.000 0.502 36 P HA 0.468 nan 4.420 nan 0.000 0.275 36 P C -0.371 176.987 177.300 0.096 0.000 1.228 36 P CA -0.077 63.091 63.100 0.113 0.000 0.786 36 P CB 1.392 33.144 31.700 0.086 0.000 0.927 37 G N -0.441 108.382 108.800 0.039 0.000 2.313 37 G HA2 0.558 4.527 3.960 0.015 0.000 0.296 37 G HA3 0.558 4.527 3.960 0.015 0.000 0.296 37 G C -1.244 173.655 174.900 -0.001 0.000 1.356 37 G CA -0.007 45.104 45.100 0.019 0.000 0.833 37 G HN 0.781 nan 8.290 nan 0.000 0.552 38 G N -1.077 107.720 108.800 -0.006 0.000 2.430 38 G HA2 0.594 4.564 3.960 0.015 0.000 0.300 38 G HA3 0.594 4.564 3.960 0.015 0.000 0.300 38 G C -1.080 173.820 174.900 -0.001 0.000 1.330 38 G CA -0.295 44.800 45.100 -0.009 0.000 0.813 38 G HN 0.718 nan 8.290 nan 0.000 0.487 39 K N 0.126 120.526 120.400 -0.000 0.000 2.448 39 K HA 0.283 4.612 4.320 0.015 0.000 0.278 39 K C -0.004 176.594 176.600 -0.005 0.000 1.009 39 K CA -0.188 56.105 56.287 0.010 0.000 0.995 39 K CB 0.240 32.746 32.500 0.010 0.000 0.917 39 K HN 0.303 nan 8.250 nan 0.000 0.481 40 I N 4.923 125.496 120.570 0.005 0.000 2.337 40 I HA 0.035 4.215 4.170 0.015 0.000 0.291 40 I C 0.815 176.922 176.117 -0.016 0.000 1.046 40 I CA -0.408 60.875 61.300 -0.028 0.000 1.324 40 I CB 0.943 38.916 38.000 -0.045 0.000 1.409 40 I HN 0.638 nan 8.210 nan 0.000 0.494 41 E N 6.210 126.393 120.200 -0.028 0.000 2.397 41 E HA 0.160 4.520 4.350 0.015 0.000 0.254 41 E C 0.014 176.606 176.600 -0.014 0.000 1.231 41 E CA -0.443 55.946 56.400 -0.018 0.000 0.954 41 E CB 0.640 30.325 29.700 -0.025 0.000 1.024 41 E HN 0.522 nan 8.360 nan 0.000 0.481 42 M N -1.140 118.456 119.600 -0.006 0.000 2.246 42 M HA 0.312 4.801 4.480 0.015 0.000 0.350 42 M C 0.813 177.107 176.300 -0.009 0.000 1.406 42 M CA 0.653 55.952 55.300 -0.002 0.000 1.089 42 M CB 0.090 32.692 32.600 0.003 0.000 1.782 42 M HN 0.553 nan 8.290 nan 0.000 0.457 43 G N 1.793 110.588 108.800 -0.009 0.000 2.148 43 G HA2 -0.283 3.686 3.960 0.015 0.000 0.254 43 G HA3 -0.283 3.686 3.960 0.015 0.000 0.254 43 G C -0.231 174.653 174.900 -0.026 0.000 0.981 43 G CA 0.589 45.681 45.100 -0.013 0.000 0.670 43 G HN 0.942 nan 8.290 nan 0.000 0.528 44 E N 1.019 121.196 120.200 -0.038 0.000 2.179 44 E HA 0.584 4.943 4.350 0.015 0.000 0.275 44 E C 0.892 177.440 176.600 -0.086 0.000 0.945 44 E CA -0.044 56.320 56.400 -0.060 0.000 0.792 44 E CB 0.925 30.586 29.700 -0.065 0.000 1.125 44 E HN 0.335 nan 8.360 nan 0.000 0.397 45 T N 1.269 115.761 114.554 -0.103 0.000 2.849 45 T HA 0.253 4.612 4.350 0.015 0.000 0.284 45 T C -1.928 172.634 174.700 -0.230 0.000 1.004 45 T CA -1.528 60.487 62.100 -0.142 0.000 1.021 45 T CB 1.252 70.057 68.868 -0.105 0.000 1.013 45 T HN 0.262 nan 8.240 nan 0.000 0.527 46 P HA -0.068 nan 4.420 nan 0.000 0.216 46 P C 1.229 178.324 177.300 -0.341 0.000 1.150 46 P CA 1.065 63.880 63.100 -0.475 0.000 0.837 46 P CB 0.071 31.207 31.700 -0.941 0.000 0.786 47 E N -0.563 119.443 120.200 -0.323 0.000 2.047 47 E HA -0.182 4.178 4.350 0.015 0.000 0.191 47 E C 2.179 178.587 176.600 -0.320 0.000 0.987 47 E CA 1.159 57.309 56.400 -0.418 0.000 0.799 47 E CB -0.743 28.861 29.700 -0.160 0.000 0.752 47 E HN 0.358 nan 8.360 nan 0.000 0.449 48 Q N -0.039 119.637 119.800 -0.207 0.000 2.124 48 Q HA -0.111 4.238 4.340 0.015 0.000 0.202 48 Q C 2.213 178.089 176.000 -0.206 0.000 0.977 48 Q CA 1.323 57.026 55.803 -0.166 0.000 0.850 48 Q CB -0.198 28.472 28.738 -0.113 0.000 0.901 48 Q HN 0.306 nan 8.270 nan 0.000 0.429 49 A N 0.289 122.975 122.820 -0.224 0.000 1.902 49 A HA -0.136 4.193 4.320 0.015 0.000 0.217 49 A C 2.236 179.678 177.584 -0.237 0.000 1.181 49 A CA 1.336 53.257 52.037 -0.194 0.000 0.623 49 A CB -0.825 18.077 19.000 -0.163 0.000 0.818 49 A HN 0.283 nan 8.150 nan 0.000 0.443 50 V N -0.325 119.364 119.914 -0.375 0.000 2.515 50 V HA -0.162 3.968 4.120 0.015 0.000 0.250 50 V C 2.417 178.245 176.094 -0.443 0.000 1.058 50 V CA 2.095 64.136 62.300 -0.431 0.000 1.064 50 V CB -0.234 31.130 31.823 -0.765 0.000 0.675 50 V HN 0.330 nan 8.190 nan 0.000 0.461 51 V N 0.485 120.115 119.914 -0.473 0.000 2.307 51 V HA -0.227 3.902 4.120 0.015 0.000 0.245 51 V C 2.587 178.551 176.094 -0.216 0.000 1.045 51 V CA 2.541 64.627 62.300 -0.357 0.000 1.024 51 V CB -0.851 30.811 31.823 -0.269 0.000 0.651 51 V HN 0.588 nan 8.190 nan 0.000 0.449 52 R N -0.072 120.322 120.500 -0.178 0.000 2.081 52 R HA -0.169 4.180 4.340 0.015 0.000 0.235 52 R C 2.313 178.540 176.300 -0.121 0.000 1.131 52 R CA 1.627 57.652 56.100 -0.124 0.000 0.960 52 R CB -0.214 30.024 30.300 -0.103 0.000 0.856 52 R HN 0.467 nan 8.270 nan 0.000 0.436 53 E N 0.578 120.697 120.200 -0.135 0.000 2.085 53 E HA -0.192 4.167 4.350 0.015 0.000 0.194 53 E C 1.996 178.520 176.600 -0.126 0.000 0.994 53 E CA 1.072 57.403 56.400 -0.114 0.000 0.801 53 E CB -0.120 29.520 29.700 -0.100 0.000 0.743 53 E HN 0.263 nan 8.360 nan 0.000 0.453 54 L N 1.044 122.172 121.223 -0.158 0.000 2.156 54 L HA -0.120 4.229 4.340 0.015 0.000 0.208 54 L C 2.363 179.141 176.870 -0.153 0.000 1.095 54 L CA 1.307 56.045 54.840 -0.171 0.000 0.770 54 L CB -0.506 41.423 42.059 -0.216 0.000 0.914 54 L HN 0.081 nan 8.230 nan 0.000 0.439 55 Q N -0.695 119.030 119.800 -0.124 0.000 2.079 55 Q HA -0.188 4.161 4.340 0.015 0.000 0.200 55 Q C 2.009 177.959 176.000 -0.084 0.000 0.974 55 Q CA 1.558 57.312 55.803 -0.081 0.000 0.840 55 Q CB -0.049 28.653 28.738 -0.060 0.000 0.898 55 Q HN 0.591 nan 8.270 nan 0.000 0.430 56 E N 0.257 120.399 120.200 -0.097 0.000 2.076 56 E HA -0.125 4.234 4.350 0.015 0.000 0.190 56 E C 1.828 178.339 176.600 -0.149 0.000 0.979 56 E CA 0.718 57.058 56.400 -0.101 0.000 0.807 56 E CB 0.171 29.820 29.700 -0.084 0.000 0.761 56 E HN 0.283 nan 8.360 nan 0.000 0.454 57 E N 0.412 120.517 120.200 -0.157 0.000 2.250 57 E HA -0.057 4.302 4.350 0.015 0.000 0.192 57 E C 2.023 178.463 176.600 -0.266 0.000 0.986 57 E CA 0.947 57.234 56.400 -0.187 0.000 0.849 57 E CB 0.642 30.268 29.700 -0.124 0.000 0.797 57 E HN 0.284 nan 8.360 nan 0.000 0.482 58 V N -3.942 115.815 119.914 -0.261 0.000 3.432 58 V HA 0.531 4.660 4.120 0.015 0.000 0.298 58 V C 1.131 177.051 176.094 -0.290 0.000 1.464 58 V CA 0.434 62.535 62.300 -0.333 0.000 1.046 58 V CB 0.340 31.970 31.823 -0.322 0.000 0.887 58 V HN 0.168 nan 8.190 nan 0.000 0.441 59 G N 1.902 110.601 108.800 -0.169 0.000 2.147 59 G HA2 -0.235 3.734 3.960 0.015 0.000 0.244 59 G HA3 -0.235 3.734 3.960 0.015 0.000 0.244 59 G C -0.046 174.896 174.900 0.071 0.000 1.005 59 G CA 0.674 45.811 45.100 0.062 0.000 0.713 59 G HN 1.531 nan 8.290 nan 0.000 0.515 60 I N -3.500 117.045 120.570 -0.043 0.000 2.892 60 I HA 0.865 5.044 4.170 0.015 0.000 0.306 60 I C -0.349 175.763 176.117 -0.008 0.000 1.078 60 I CA -1.194 60.101 61.300 -0.008 0.000 1.032 60 I CB 2.413 40.303 38.000 -0.184 0.000 1.229 60 I HN -0.087 nan 8.210 nan 0.000 0.435 61 T N 4.439 119.042 114.554 0.082 0.000 2.821 61 T HA 0.429 4.789 4.350 0.015 0.000 0.307 61 T C -2.577 172.193 174.700 0.117 0.000 1.034 61 T CA -1.083 61.050 62.100 0.054 0.000 0.953 61 T CB 1.006 69.916 68.868 0.069 0.000 0.968 61 T HN 0.439 nan 8.240 nan 0.000 0.462 62 P HA 0.173 nan 4.420 nan 0.000 0.264 62 P C 0.332 177.780 177.300 0.247 0.000 1.193 62 P CA 0.197 63.344 63.100 0.077 0.000 0.763 62 P CB 0.831 32.303 31.700 -0.379 0.000 0.810 63 Q N 1.029 121.053 119.800 0.373 0.000 2.548 63 Q HA 0.046 4.395 4.340 0.015 0.000 0.230 63 Q C 0.097 176.334 176.000 0.394 0.000 0.899 63 Q CA 0.428 56.429 55.803 0.329 0.000 0.936 63 Q CB 0.261 29.126 28.738 0.211 0.000 1.114 63 Q HN 0.510 nan 8.270 nan 0.000 0.606 64 H N 0.401 119.659 119.070 0.314 0.000 2.638 64 H HA 0.426 4.991 4.556 0.016 0.000 0.317 64 H C -1.467 174.089 175.328 0.380 0.000 1.006 64 H CA -1.056 55.119 56.048 0.211 0.000 1.222 64 H CB 0.219 30.058 29.762 0.129 0.000 1.419 64 H HN 0.017 nan 8.280 nan 0.000 0.489 65 F N 1.692 121.514 119.950 -0.214 0.000 2.668 65 F HA 0.720 5.256 4.527 0.015 0.000 0.309 65 F C -1.394 174.420 175.800 0.024 0.000 1.117 65 F CA -0.924 57.027 58.000 -0.082 0.000 0.951 65 F CB 1.042 40.071 39.000 0.048 0.000 1.323 65 F HN 0.477 nan 8.300 nan 0.000 0.451 66 S N 1.414 117.333 115.700 0.365 0.000 2.556 66 S HA 0.672 5.151 4.470 0.015 0.000 0.271 66 S C -1.614 173.279 174.600 0.488 0.000 1.135 66 S CA -0.880 57.538 58.200 0.365 0.000 0.858 66 S CB 1.790 65.075 63.200 0.140 0.000 1.114 66 S HN 1.094 nan 8.310 nan 0.000 0.468 67 L N 2.598 123.959 121.223 0.229 0.000 2.477 67 L HA 0.393 4.742 4.340 0.015 0.000 0.272 67 L C 0.240 177.120 176.870 0.018 0.000 1.157 67 L CA 0.016 54.707 54.840 -0.249 0.000 0.889 67 L CB -0.161 41.657 42.059 -0.400 0.000 1.158 67 L HN 0.864 nan 8.230 nan 0.000 0.473 68 F N 2.745 122.615 119.950 -0.133 0.000 2.500 68 F HA 0.313 4.850 4.527 0.016 0.000 0.285 68 F C 0.602 176.341 175.800 -0.101 0.000 1.088 68 F CA 0.233 58.193 58.000 -0.068 0.000 1.432 68 F CB 0.489 39.474 39.000 -0.026 0.000 1.131 68 F HN 0.631 nan 8.300 nan 0.000 0.582 69 E N 0.417 120.596 120.200 -0.035 0.000 2.390 69 E HA 0.308 4.667 4.350 0.015 0.000 0.280 69 E C -1.702 174.894 176.600 -0.008 0.000 0.992 69 E CA -0.745 55.583 56.400 -0.121 0.000 0.790 69 E CB 1.533 31.110 29.700 -0.205 0.000 1.248 69 E HN -0.002 nan 8.360 nan 0.000 0.447 70 K N 4.044 124.376 120.400 -0.114 0.000 2.601 70 K HA 0.463 4.792 4.320 0.015 0.000 0.249 70 K C -1.431 175.061 176.600 -0.180 0.000 0.966 70 K CA -0.494 55.658 56.287 -0.224 0.000 0.827 70 K CB 0.680 32.912 32.500 -0.447 0.000 1.178 70 K HN 0.537 nan 8.250 nan 0.000 0.437 71 L N 3.456 124.627 121.223 -0.087 0.000 2.329 71 L HA 0.503 4.853 4.340 0.015 0.000 0.279 71 L C -0.198 176.540 176.870 -0.219 0.000 1.014 71 L CA -1.006 53.756 54.840 -0.131 0.000 0.814 71 L CB 1.730 43.813 42.059 0.040 0.000 1.257 71 L HN 0.531 nan 8.230 nan 0.000 0.424 72 E N 2.343 122.321 120.200 -0.370 0.000 2.195 72 E HA 0.470 4.829 4.350 0.015 0.000 0.271 72 E C -1.576 174.629 176.600 -0.659 0.000 0.923 72 E CA -0.550 55.636 56.400 -0.357 0.000 0.790 72 E CB 2.478 32.086 29.700 -0.152 0.000 1.155 72 E HN 0.302 nan 8.360 nan 0.000 0.402 73 Y N 0.509 120.469 120.300 -0.566 0.000 2.373 73 Y HA 0.266 4.823 4.550 0.012 0.000 0.336 73 Y C -0.381 174.933 175.900 -0.978 0.000 0.979 73 Y CA -0.928 56.748 58.100 -0.707 0.000 1.080 73 Y CB 1.838 39.831 38.460 -0.779 0.000 1.190 73 Y HN 0.263 nan 8.280 nan 0.000 0.446 74 E N 3.851 123.735 120.200 -0.526 0.000 2.114 74 E HA 0.497 4.856 4.350 0.015 0.000 0.266 74 E C -1.373 175.148 176.600 -0.131 0.000 0.896 74 E CA -0.348 55.881 56.400 -0.285 0.000 0.750 74 E CB 0.869 30.559 29.700 -0.016 0.000 1.121 74 E HN 0.236 nan 8.360 nan 0.000 0.413 75 F N 2.105 122.091 119.950 0.060 0.000 2.598 75 F HA 0.530 5.059 4.527 0.004 0.000 0.327 75 F C -2.000 173.829 175.800 0.049 0.000 1.057 75 F CA -3.127 54.901 58.000 0.047 0.000 0.957 75 F CB 0.561 39.578 39.000 0.029 0.000 1.278 75 F HN 0.183 nan 8.300 nan 0.000 0.484 76 P HA 0.047 nan 4.420 nan 0.000 0.267 76 P C -0.159 177.220 177.300 0.132 0.000 1.209 76 P CA 0.512 63.698 63.100 0.143 0.000 0.763 76 P CB 0.655 32.412 31.700 0.096 0.000 0.816 77 D N 1.324 121.788 120.400 0.106 0.000 3.079 77 D HA -0.157 4.492 4.640 0.015 0.000 0.214 77 D C -0.410 175.956 176.300 0.109 0.000 1.145 77 D CA 1.303 55.357 54.000 0.091 0.000 0.958 77 D CB -0.423 40.420 40.800 0.071 0.000 1.117 77 D HN 0.398 nan 8.370 nan 0.000 0.416 78 R N -0.441 120.145 120.500 0.144 0.000 2.566 78 R HA 0.450 4.799 4.340 0.015 0.000 0.271 78 R C -1.200 175.169 176.300 0.116 0.000 1.071 78 R CA -0.649 55.540 56.100 0.149 0.000 0.915 78 R CB 1.421 31.835 30.300 0.191 0.000 1.228 78 R HN 0.277 nan 8.270 nan 0.000 0.449 79 H N 1.629 120.706 119.070 0.012 0.000 2.547 79 H HA 0.586 5.149 4.556 0.012 0.000 0.342 79 H C -0.892 174.419 175.328 -0.028 0.000 1.048 79 H CA -0.535 55.482 56.048 -0.053 0.000 1.204 79 H CB 0.889 30.634 29.762 -0.028 0.000 1.493 79 H HN 0.372 nan 8.280 nan 0.000 0.511 80 I N 4.029 124.288 120.570 -0.520 0.000 2.441 80 I HA 0.327 4.507 4.170 0.015 0.000 0.295 80 I C -0.278 175.723 176.117 -0.192 0.000 0.994 80 I CA -0.174 61.001 61.300 -0.208 0.000 1.144 80 I CB 2.150 40.072 38.000 -0.129 0.000 1.314 80 I HN 0.646 nan 8.210 nan 0.000 0.445 81 T N 6.742 121.314 114.554 0.030 0.000 2.848 81 T HA 0.619 4.978 4.350 0.015 0.000 0.285 81 T C -0.492 174.236 174.700 0.046 0.000 0.995 81 T CA -0.526 61.577 62.100 0.005 0.000 0.970 81 T CB 0.958 69.848 68.868 0.036 0.000 0.976 81 T HN 0.222 nan 8.240 nan 0.000 0.441 82 L N 3.093 124.296 121.223 -0.033 0.000 2.287 82 L HA 0.528 4.877 4.340 0.015 0.000 0.287 82 L C -1.100 175.650 176.870 -0.200 0.000 1.022 82 L CA -0.807 53.998 54.840 -0.058 0.000 0.814 82 L CB 1.164 43.228 42.059 0.008 0.000 1.217 82 L HN 0.637 nan 8.230 nan 0.000 0.420 83 W N 3.565 124.726 121.300 -0.232 0.000 2.294 83 W HA 0.448 5.119 4.660 0.019 0.000 0.314 83 W C -0.649 175.624 176.519 -0.411 0.000 1.044 83 W CA -0.373 56.827 57.345 -0.241 0.000 1.284 83 W CB 0.687 30.135 29.460 -0.021 0.000 1.231 83 W HN 0.170 nan 8.180 nan 0.000 0.419 84 F N 2.718 122.606 119.950 -0.104 0.000 2.385 84 F HA 0.400 4.935 4.527 0.013 0.000 0.360 84 F C -0.249 175.452 175.800 -0.165 0.000 1.122 84 F CA -0.861 57.107 58.000 -0.053 0.000 1.090 84 F CB 0.595 39.599 39.000 0.007 0.000 1.150 84 F HN 0.153 nan 8.300 nan 0.000 0.472 85 W N 5.162 126.606 121.300 0.240 0.000 2.573 85 W HA 0.579 5.250 4.660 0.017 0.000 0.326 85 W C -0.984 175.587 176.519 0.087 0.000 1.049 85 W CA -0.970 56.503 57.345 0.212 0.000 1.220 85 W CB 1.217 30.780 29.460 0.172 0.000 1.373 85 W HN 0.168 nan 8.180 nan 0.000 0.507 86 L N 4.561 125.964 121.223 0.300 0.000 2.260 86 L HA 0.526 4.875 4.340 0.015 0.000 0.289 86 L C -0.698 176.302 176.870 0.218 0.000 1.057 86 L CA -0.430 54.450 54.840 0.066 0.000 0.811 86 L CB 0.478 42.496 42.059 -0.069 0.000 1.184 86 L HN 0.224 nan 8.230 nan 0.000 0.429 87 V N 6.189 126.217 119.914 0.190 0.000 2.333 87 V HA 0.329 4.459 4.120 0.015 0.000 0.274 87 V C 0.588 176.930 176.094 0.414 0.000 1.028 87 V CA -0.280 62.192 62.300 0.287 0.000 0.851 87 V CB 0.981 32.896 31.823 0.155 0.000 1.000 87 V HN 0.860 nan 8.190 nan 0.000 0.456 88 E N 3.004 123.470 120.200 0.444 0.000 2.490 88 E HA 0.227 4.586 4.350 0.015 0.000 0.209 88 E C 0.450 177.256 176.600 0.342 0.000 0.971 88 E CA -0.215 56.454 56.400 0.448 0.000 0.988 88 E CB 0.911 30.826 29.700 0.358 0.000 1.029 88 E HN 0.355 nan 8.360 nan 0.000 0.496 89 R N 0.690 121.429 120.500 0.398 0.000 2.584 89 R HA 0.349 4.698 4.340 0.015 0.000 0.276 89 R C -2.226 174.254 176.300 0.299 0.000 1.046 89 R CA -0.919 55.227 56.100 0.077 0.000 0.906 89 R CB 0.588 30.936 30.300 0.079 0.000 1.215 89 R HN 0.086 nan 8.270 nan 0.000 0.449 90 W N 0.949 122.315 121.300 0.110 0.000 2.959 90 W HA 0.624 5.294 4.660 0.016 0.000 0.358 90 W C -1.219 175.335 176.519 0.059 0.000 1.228 90 W CA -0.924 56.470 57.345 0.082 0.000 1.183 90 W CB 0.739 30.237 29.460 0.064 0.000 1.467 90 W HN 0.578 nan 8.180 nan 0.000 0.578 91 E N 1.182 121.581 120.200 0.331 0.000 2.183 91 E HA 0.548 4.907 4.350 0.015 0.000 0.271 91 E C 0.289 177.083 176.600 0.323 0.000 0.919 91 E CA 0.006 56.531 56.400 0.208 0.000 0.781 91 E CB 1.358 31.135 29.700 0.128 0.000 1.140 91 E HN 1.180 nan 8.360 nan 0.000 0.402 92 G N 2.835 111.799 108.800 0.273 0.000 2.566 92 G HA2 -0.134 3.836 3.960 0.015 0.000 0.599 92 G HA3 -0.134 3.836 3.960 0.015 0.000 0.599 92 G C -1.126 173.995 174.900 0.369 0.000 1.292 92 G CA -0.399 44.857 45.100 0.261 0.000 0.922 92 G HN 0.570 nan 8.290 nan 0.000 0.514 93 E N 0.189 120.545 120.200 0.261 0.000 2.241 93 E HA 0.671 5.031 4.350 0.015 0.000 0.263 93 E C -2.571 174.133 176.600 0.174 0.000 0.882 93 E CA -1.861 54.702 56.400 0.271 0.000 0.769 93 E CB 1.999 31.817 29.700 0.196 0.000 1.185 93 E HN 0.379 nan 8.360 nan 0.000 0.415 94 P HA 0.138 nan 4.420 nan 0.000 0.264 94 P C -0.959 176.261 177.300 -0.134 0.000 1.193 94 P CA 0.056 62.865 63.100 -0.485 0.000 0.763 94 P CB 0.147 30.995 31.700 -1.421 0.000 0.810 95 W N 0.455 121.599 121.300 -0.260 0.000 2.959 95 W HA 0.478 5.148 4.660 0.016 0.000 0.358 95 W C -0.658 175.921 176.519 0.101 0.000 1.228 95 W CA -1.322 56.045 57.345 0.037 0.000 1.183 95 W CB 0.693 30.174 29.460 0.036 0.000 1.467 95 W HN 0.474 nan 8.180 nan 0.000 0.578 96 G N 2.178 111.028 108.800 0.084 0.000 3.102 96 G HA2 0.034 4.003 3.960 0.015 0.000 0.264 96 G HA3 0.034 4.003 3.960 0.015 0.000 0.264 96 G C 0.757 175.185 174.900 -0.788 0.000 0.788 96 G CA -0.246 44.724 45.100 -0.215 0.000 2.029 96 G HN 0.575 nan 8.290 nan 0.000 0.608 97 K N 0.245 119.787 120.400 -1.430 0.000 2.211 97 K HA -0.097 4.233 4.320 0.015 0.000 0.204 97 K C 1.102 177.288 176.600 -0.690 0.000 1.047 97 K CA 1.020 56.318 56.287 -1.648 0.000 0.935 97 K CB 0.259 32.086 32.500 -1.122 0.000 0.728 97 K HN 0.245 nan 8.250 nan 0.000 0.452 98 E N -1.049 118.893 120.200 -0.429 0.000 2.585 98 E HA 0.119 4.478 4.350 0.015 0.000 0.206 98 E C 0.491 176.999 176.600 -0.152 0.000 1.007 98 E CA 0.400 56.664 56.400 -0.227 0.000 1.028 98 E CB 1.134 30.731 29.700 -0.172 0.000 1.087 98 E HN 0.511 nan 8.360 nan 0.000 0.455 99 G N 1.907 110.616 108.800 -0.151 0.000 2.234 99 G HA2 -0.284 3.686 3.960 0.015 0.000 0.235 99 G HA3 -0.284 3.686 3.960 0.015 0.000 0.235 99 G C 0.241 175.102 174.900 -0.065 0.000 0.997 99 G CA 0.136 45.193 45.100 -0.072 0.000 0.623 99 G HN 0.298 nan 8.290 nan 0.000 0.514 100 Q N 1.280 121.023 119.800 -0.096 0.000 2.571 100 Q HA 0.624 4.973 4.340 0.015 0.000 0.222 100 Q C -2.760 173.194 176.000 -0.077 0.000 1.167 100 Q CA -2.446 53.305 55.803 -0.087 0.000 0.966 100 Q CB 0.638 29.317 28.738 -0.100 0.000 1.274 100 Q HN 0.271 nan 8.270 nan 0.000 0.552 101 P HA 0.243 nan 4.420 nan 0.000 0.271 101 P C 0.162 177.398 177.300 -0.106 0.000 1.216 101 P CA 0.089 63.192 63.100 0.005 0.000 0.771 101 P CB 1.176 32.902 31.700 0.044 0.000 0.864 102 G N 1.932 110.630 108.800 -0.169 0.000 2.702 102 G HA2 0.701 4.671 3.960 0.015 0.000 0.254 102 G HA3 0.701 4.671 3.960 0.015 0.000 0.254 102 G C -0.949 173.633 174.900 -0.529 0.000 1.380 102 G CA -0.647 44.058 45.100 -0.659 0.000 1.042 102 G HN 0.578 nan 8.290 nan 0.000 0.557 103 E N -1.976 117.757 120.200 -0.778 0.000 2.401 103 E HA 0.251 4.610 4.350 0.015 0.000 0.280 103 E C -2.065 174.320 176.600 -0.357 0.000 1.039 103 E CA -1.014 55.186 56.400 -0.334 0.000 0.814 103 E CB 1.096 30.714 29.700 -0.138 0.000 1.275 103 E HN 0.460 nan 8.360 nan 0.000 0.448 104 W N 2.049 123.391 121.300 0.070 0.000 2.322 104 W HA 0.467 5.137 4.660 0.016 0.000 0.307 104 W C -0.009 176.556 176.519 0.078 0.000 1.220 104 W CA -0.350 57.073 57.345 0.130 0.000 1.210 104 W CB 1.113 30.686 29.460 0.187 0.000 1.223 104 W HN 0.257 nan 8.180 nan 0.000 0.511 105 M N 2.795 122.567 119.600 0.286 0.000 2.465 105 M HA 0.262 4.751 4.480 0.015 0.000 0.316 105 M C 0.140 176.571 176.300 0.219 0.000 1.121 105 M CA -0.902 54.517 55.300 0.199 0.000 0.934 105 M CB 2.137 34.811 32.600 0.123 0.000 1.692 105 M HN 0.291 nan 8.290 nan 0.000 0.444 106 S N 1.372 117.174 115.700 0.170 0.000 2.562 106 S HA 0.257 4.736 4.470 0.015 0.000 0.281 106 S C 0.941 175.624 174.600 0.138 0.000 1.333 106 S CA -0.433 57.856 58.200 0.148 0.000 1.052 106 S CB 0.488 63.753 63.200 0.110 0.000 0.884 106 S HN 0.753 nan 8.310 nan 0.000 0.506 107 L N 4.196 125.498 121.223 0.131 0.000 2.291 107 L HA 0.079 4.429 4.340 0.015 0.000 0.214 107 L C 0.355 177.278 176.870 0.088 0.000 1.120 107 L CA 0.258 55.166 54.840 0.113 0.000 0.799 107 L CB -0.087 42.035 42.059 0.105 0.000 0.925 107 L HN 0.457 nan 8.230 nan 0.000 0.446 108 V N 0.986 120.949 119.914 0.081 0.000 2.415 108 V HA 0.289 4.418 4.120 0.015 0.000 0.267 108 V C 1.195 177.327 176.094 0.063 0.000 1.042 108 V CA 0.819 63.158 62.300 0.065 0.000 1.000 108 V CB 0.178 32.036 31.823 0.057 0.000 1.015 108 V HN 0.592 nan 8.190 nan 0.000 0.478 109 G N 4.397 113.231 108.800 0.057 0.000 2.195 109 G HA2 -0.222 3.747 3.960 0.015 0.000 0.246 109 G HA3 -0.222 3.747 3.960 0.015 0.000 0.246 109 G C -0.026 174.914 174.900 0.067 0.000 0.984 109 G CA 0.059 45.191 45.100 0.054 0.000 0.633 109 G HN 0.733 nan 8.290 nan 0.000 0.525 110 L N 1.807 123.080 121.223 0.083 0.000 2.534 110 L HA 0.551 4.900 4.340 0.015 0.000 0.271 110 L C 0.304 177.235 176.870 0.103 0.000 1.178 110 L CA -0.350 54.560 54.840 0.117 0.000 0.907 110 L CB 0.413 42.552 42.059 0.133 0.000 1.164 110 L HN 0.327 nan 8.230 nan 0.000 0.482 111 N N 3.633 122.412 118.700 0.133 0.000 2.422 111 N HA 0.400 5.149 4.740 0.015 0.000 0.266 111 N C 0.750 176.358 175.510 0.165 0.000 1.007 111 N CA 0.318 53.434 53.050 0.110 0.000 0.941 111 N CB 1.709 40.247 38.487 0.085 0.000 1.115 111 N HN 0.723 nan 8.380 nan 0.000 0.492 112 A N 3.187 126.051 122.820 0.072 0.000 2.019 112 A HA -0.131 4.199 4.320 0.015 0.000 0.219 112 A C 1.293 178.960 177.584 0.140 0.000 1.164 112 A CA 1.301 53.362 52.037 0.041 0.000 0.644 112 A CB -0.276 18.708 19.000 -0.027 0.000 0.805 112 A HN 0.806 nan 8.150 nan 0.000 0.449 113 D N 0.078 120.542 120.400 0.106 0.000 2.378 113 D HA -0.073 4.576 4.640 0.015 0.000 0.222 113 D C 0.286 176.645 176.300 0.097 0.000 0.980 113 D CA 0.783 54.835 54.000 0.086 0.000 0.907 113 D CB -0.133 40.697 40.800 0.051 0.000 0.899 113 D HN 0.377 nan 8.370 nan 0.000 0.527 114 D N -0.723 119.775 120.400 0.163 0.000 2.350 114 D HA 0.054 4.704 4.640 0.015 0.000 0.213 114 D C 0.106 176.386 176.300 -0.033 0.000 1.031 114 D CA 0.193 54.228 54.000 0.058 0.000 0.861 114 D CB 0.255 41.072 40.800 0.028 0.000 0.926 114 D HN 0.093 nan 8.370 nan 0.000 0.520 115 F N -0.148 119.759 119.950 -0.071 0.000 2.556 115 F HA 0.437 4.972 4.527 0.015 0.000 0.327 115 F C -1.945 173.829 175.800 -0.043 0.000 1.059 115 F CA -2.835 55.111 58.000 -0.090 0.000 0.953 115 F CB 0.831 39.760 39.000 -0.117 0.000 1.227 115 F HN -0.390 nan 8.300 nan 0.000 0.478 116 P HA 0.054 nan 4.420 nan 0.000 0.269 116 P C -1.829 175.550 177.300 0.132 0.000 1.215 116 P CA -0.781 62.382 63.100 0.105 0.000 0.780 116 P CB 0.231 31.981 31.700 0.083 0.000 0.898 117 P HA -0.296 nan 4.420 nan 0.000 0.217 117 P C 1.034 178.404 177.300 0.118 0.000 1.148 117 P CA 1.969 65.125 63.100 0.093 0.000 0.834 117 P CB -0.346 31.400 31.700 0.077 0.000 0.783 118 A N 0.611 123.524 122.820 0.155 0.000 1.978 118 A HA -0.202 4.127 4.320 0.015 0.000 0.220 118 A C 2.105 179.803 177.584 0.190 0.000 1.170 118 A CA 1.664 53.837 52.037 0.226 0.000 0.636 118 A CB -1.277 17.877 19.000 0.257 0.000 0.810 118 A HN 0.235 nan 8.150 nan 0.000 0.448 119 N N -0.445 118.353 118.700 0.163 0.000 2.515 119 N HA -0.103 4.647 4.740 0.015 0.000 0.185 119 N C 1.523 176.997 175.510 -0.060 0.000 1.109 119 N CA 0.878 53.973 53.050 0.075 0.000 0.903 119 N CB -0.135 38.439 38.487 0.144 0.000 0.969 119 N HN 0.799 nan 8.380 nan 0.000 0.450 120 E N 2.192 122.377 120.200 -0.026 0.000 2.068 120 E HA -0.182 4.177 4.350 0.015 0.000 0.207 120 E C -0.758 175.789 176.600 -0.088 0.000 1.032 120 E CA 1.587 57.955 56.400 -0.053 0.000 0.839 120 E CB -0.543 29.148 29.700 -0.015 0.000 0.758 120 E HN 0.222 nan 8.360 nan 0.000 0.457 121 P HA -0.130 nan 4.420 nan 0.000 0.218 121 P C 1.622 178.819 177.300 -0.171 0.000 1.148 121 P CA 1.134 64.153 63.100 -0.135 0.000 0.822 121 P CB -0.004 31.607 31.700 -0.148 0.000 0.784 122 V N 0.762 120.536 119.914 -0.234 0.000 2.307 122 V HA -0.194 3.935 4.120 0.015 0.000 0.245 122 V C 2.734 178.810 176.094 -0.030 0.000 1.045 122 V CA 1.428 63.602 62.300 -0.209 0.000 1.024 122 V CB -1.032 30.492 31.823 -0.499 0.000 0.651 122 V HN -0.024 nan 8.190 nan 0.000 0.449 123 I N 0.855 121.371 120.570 -0.089 0.000 2.286 123 I HA -0.218 3.961 4.170 0.015 0.000 0.248 123 I C 2.703 178.803 176.117 -0.027 0.000 1.115 123 I CA 1.920 63.165 61.300 -0.092 0.000 1.392 123 I CB -1.693 36.162 38.000 -0.242 0.000 1.065 123 I HN 0.311 nan 8.210 nan 0.000 0.418 124 A N 0.877 123.673 122.820 -0.040 0.000 1.877 124 A HA -0.214 4.115 4.320 0.015 0.000 0.216 124 A C 2.396 179.985 177.584 0.009 0.000 1.186 124 A CA 1.526 53.549 52.037 -0.023 0.000 0.620 124 A CB -0.503 18.469 19.000 -0.046 0.000 0.822 124 A HN 0.333 nan 8.150 nan 0.000 0.443 125 K N -0.443 119.962 120.400 0.009 0.000 2.057 125 K HA -0.061 4.268 4.320 0.015 0.000 0.207 125 K C 1.871 178.630 176.600 0.266 0.000 1.049 125 K CA 1.355 57.667 56.287 0.042 0.000 0.931 125 K CB -0.422 31.949 32.500 -0.216 0.000 0.714 125 K HN 0.487 nan 8.250 nan 0.000 0.440 126 L N 1.082 122.492 121.223 0.312 0.000 2.079 126 L HA -0.206 4.144 4.340 0.015 0.000 0.210 126 L C 1.892 178.840 176.870 0.129 0.000 1.081 126 L CA 1.351 56.314 54.840 0.205 0.000 0.752 126 L CB -0.327 41.776 42.059 0.074 0.000 0.896 126 L HN 0.117 nan 8.230 nan 0.000 0.433 127 K N 0.204 120.660 120.400 0.094 0.000 2.555 127 K HA 0.022 4.351 4.320 0.015 0.000 0.193 127 K C 0.134 176.774 176.600 0.067 0.000 1.032 127 K CA 0.301 56.629 56.287 0.069 0.000 1.004 127 K CB 0.020 32.547 32.500 0.046 0.000 0.804 127 K HN 0.281 nan 8.250 nan 0.000 0.496 128 R N 1.308 121.859 120.500 0.085 0.000 2.239 128 R HA 0.328 4.677 4.340 0.015 0.000 0.332 128 R C -0.912 175.440 176.300 0.086 0.000 0.988 128 R CA -0.476 55.665 56.100 0.069 0.000 0.859 128 R CB 0.757 31.086 30.300 0.048 0.000 1.148 128 R HN -0.094 nan 8.270 nan 0.000 0.482 129 L N 0.000 121.264 121.223 0.069 0.000 2.949 129 L HA 0.000 4.349 4.340 0.015 0.000 0.249 129 L CA 0.000 54.882 54.840 0.070 0.000 0.813 129 L CB 0.000 42.102 42.059 0.072 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502