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 3a6v_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKLQIAVGI IRNENNEIFI TRRXXXXXXX XKLEFPGGKI 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 0.000 176.339 176.300 0.064 0.000 1.140 1 M CA 0.000 55.335 55.300 0.059 0.000 0.988 1 M CB 0.000 32.627 32.600 0.044 0.000 1.302 2 K N 2.809 123.258 120.400 0.083 0.000 2.444 2 K HA 0.728 5.050 4.320 0.004 0.000 0.252 2 K C -1.140 175.529 176.600 0.114 0.000 0.993 2 K CA -1.133 55.205 56.287 0.085 0.000 0.847 2 K CB 2.761 35.304 32.500 0.071 0.000 1.340 2 K HN 0.592 nan 8.250 nan 0.000 0.446 3 K N 1.346 121.812 120.400 0.110 0.000 2.164 3 K HA 0.472 4.794 4.320 0.004 0.000 0.258 3 K C -1.335 175.316 176.600 0.086 0.000 0.951 3 K CA -0.920 55.441 56.287 0.122 0.000 0.844 3 K CB 1.336 33.926 32.500 0.150 0.000 1.099 3 K HN 0.198 nan 8.250 nan 0.000 0.435 4 L N 2.781 124.043 121.223 0.065 0.000 2.406 4 L HA 0.280 4.622 4.340 0.004 0.000 0.270 4 L C -1.409 175.498 176.870 0.062 0.000 0.982 4 L CA -0.053 54.824 54.840 0.061 0.000 0.843 4 L CB 1.607 43.703 42.059 0.063 0.000 1.225 4 L HN 0.568 nan 8.230 nan 0.000 0.412 5 Q N 5.510 125.368 119.800 0.096 0.000 2.342 5 Q HA 0.672 5.014 4.340 0.004 0.000 0.267 5 Q C -1.218 174.865 176.000 0.139 0.000 1.038 5 Q CA -0.694 55.210 55.803 0.169 0.000 0.832 5 Q CB 3.076 31.978 28.738 0.273 0.000 1.323 5 Q HN 0.614 nan 8.270 nan 0.000 0.448 6 I N 1.222 121.899 120.570 0.179 0.000 2.465 6 I HA 0.557 4.729 4.170 0.004 0.000 0.291 6 I C -0.705 175.499 176.117 0.145 0.000 1.014 6 I CA -0.907 60.455 61.300 0.104 0.000 1.093 6 I CB 2.004 40.030 38.000 0.044 0.000 1.267 6 I HN 0.606 nan 8.210 nan 0.000 0.431 7 A N 6.451 129.322 122.820 0.084 0.000 2.276 7 A HA 0.791 5.113 4.320 0.004 0.000 0.316 7 A C -0.691 176.933 177.584 0.068 0.000 1.229 7 A CA -0.442 51.682 52.037 0.146 0.000 0.851 7 A CB 0.923 19.970 19.000 0.078 0.000 1.165 7 A HN 0.443 nan 8.150 nan 0.000 0.513 8 V N 1.632 121.586 119.914 0.067 0.000 2.604 8 V HA 0.734 4.856 4.120 0.004 0.000 0.305 8 V C 0.649 176.815 176.094 0.121 0.000 1.043 8 V CA -0.274 62.014 62.300 -0.020 0.000 0.888 8 V CB 2.012 33.608 31.823 -0.377 0.000 0.995 8 V HN 1.128 nan 8.190 nan 0.000 0.429 9 G N 3.981 112.828 108.800 0.078 0.000 2.437 9 G HA2 0.686 4.648 3.960 0.004 0.000 0.315 9 G HA3 0.686 4.648 3.960 0.004 0.000 0.315 9 G C -0.746 174.152 174.900 -0.004 0.000 1.210 9 G CA -0.456 44.672 45.100 0.047 0.000 0.943 9 G HN 0.647 nan 8.290 nan 0.000 0.471 10 I N 3.604 124.132 120.570 -0.071 0.000 2.287 10 I HA 0.247 4.419 4.170 0.004 0.000 0.290 10 I C -0.143 175.951 176.117 -0.040 0.000 1.069 10 I CA -0.370 60.809 61.300 -0.203 0.000 1.237 10 I CB 1.105 38.856 38.000 -0.415 0.000 1.418 10 I HN 0.259 nan 8.210 nan 0.000 0.481 11 I N 6.870 127.442 120.570 0.003 0.000 2.301 11 I HA 0.339 4.511 4.170 0.004 0.000 0.292 11 I C 0.335 176.582 176.117 0.216 0.000 1.046 11 I CA -0.258 61.033 61.300 -0.014 0.000 1.282 11 I CB 0.545 38.365 38.000 -0.300 0.000 1.409 11 I HN 0.540 nan 8.210 nan 0.000 0.484 12 R N 5.882 126.587 120.500 0.342 0.000 2.437 12 R HA 0.352 4.694 4.340 0.004 0.000 0.310 12 R C -0.427 176.205 176.300 0.553 0.000 0.955 12 R CA -0.633 55.719 56.100 0.421 0.000 0.851 12 R CB 1.157 31.598 30.300 0.235 0.000 1.161 12 R HN 0.752 nan 8.270 nan 0.000 0.446 13 N N 2.213 121.222 118.700 0.514 0.000 2.514 13 N HA 0.042 4.784 4.740 0.004 0.000 0.299 13 N C 0.138 175.726 175.510 0.129 0.000 1.292 13 N CA -0.365 52.870 53.050 0.308 0.000 0.963 13 N CB 0.283 38.748 38.487 -0.036 0.000 1.124 13 N HN 0.448 nan 8.380 nan 0.000 0.580 14 E N -0.968 119.244 120.200 0.019 0.000 2.208 14 E HA -0.030 4.322 4.350 0.004 0.000 0.193 14 E C 0.316 176.921 176.600 0.007 0.000 0.988 14 E CA 1.033 57.434 56.400 0.002 0.000 0.828 14 E CB -0.539 29.136 29.700 -0.041 0.000 0.763 14 E HN 0.597 nan 8.360 nan 0.000 0.478 15 N N 0.974 119.668 118.700 -0.009 0.000 2.370 15 N HA 0.007 4.749 4.740 0.004 0.000 0.198 15 N C -0.263 175.278 175.510 0.052 0.000 1.156 15 N CA -0.041 53.012 53.050 0.005 0.000 0.839 15 N CB 0.025 38.496 38.487 -0.027 0.000 0.989 15 N HN 0.040 nan 8.380 nan 0.000 0.468 16 N N 1.556 120.306 118.700 0.082 0.000 2.754 16 N HA -0.182 4.560 4.740 0.004 0.000 0.248 16 N C -1.297 174.309 175.510 0.160 0.000 1.093 16 N CA 0.831 53.949 53.050 0.114 0.000 0.699 16 N CB -0.974 37.564 38.487 0.085 0.000 1.016 16 N HN 0.450 nan 8.380 nan 0.000 0.552 17 E N -0.096 120.235 120.200 0.218 0.000 2.202 17 E HA 0.588 4.940 4.350 0.004 0.000 0.272 17 E C 0.031 176.954 176.600 0.539 0.000 0.951 17 E CA -0.764 55.843 56.400 0.346 0.000 0.813 17 E CB 1.451 31.367 29.700 0.360 0.000 1.151 17 E HN 0.235 nan 8.360 nan 0.000 0.398 18 I N 1.956 122.817 120.570 0.485 0.000 2.530 18 I HA 0.259 4.431 4.170 0.004 0.000 0.297 18 I C -0.766 175.484 176.117 0.220 0.000 1.011 18 I CA -0.918 60.623 61.300 0.403 0.000 1.107 18 I CB 1.218 39.407 38.000 0.315 0.000 1.285 18 I HN 0.440 nan 8.210 nan 0.000 0.436 19 F N 7.121 126.902 119.950 -0.281 0.000 2.444 19 F HA 0.406 4.935 4.527 0.003 0.000 0.360 19 F C -0.350 175.302 175.800 -0.247 0.000 1.106 19 F CA -0.242 57.344 58.000 -0.690 0.000 1.170 19 F CB 0.289 38.625 39.000 -1.106 0.000 1.113 19 F HN 0.117 nan 8.300 nan 0.000 0.521 20 I N 5.046 125.248 120.570 -0.612 0.000 2.493 20 I HA 0.321 4.493 4.170 0.004 0.000 0.298 20 I C 0.164 175.926 176.117 -0.591 0.000 0.998 20 I CA -0.472 60.586 61.300 -0.403 0.000 1.137 20 I CB 1.719 39.551 38.000 -0.280 0.000 1.310 20 I HN 0.556 nan 8.210 nan 0.000 0.445 21 T N 4.035 118.365 114.554 -0.373 0.000 2.950 21 T HA 0.731 5.083 4.350 0.004 0.000 0.288 21 T C -0.008 174.526 174.700 -0.276 0.000 1.035 21 T CA -0.979 60.932 62.100 -0.315 0.000 1.028 21 T CB 2.335 71.099 68.868 -0.173 0.000 1.109 21 T HN 0.495 nan 8.240 nan 0.000 0.514 22 R N 0.169 120.534 120.500 -0.225 0.000 2.832 22 R HA 0.623 4.966 4.340 0.004 0.000 0.271 22 R C 0.103 176.314 176.300 -0.149 0.000 0.996 22 R CA -1.063 54.914 56.100 -0.205 0.000 0.977 22 R CB 1.998 32.185 30.300 -0.188 0.000 1.168 22 R HN 0.594 nan 8.270 nan 0.000 0.482 33 L N 1.702 122.604 121.223 -0.535 0.000 2.375 33 L HA 0.557 4.900 4.340 0.004 0.000 0.268 33 L C 0.050 176.490 176.870 -0.718 0.000 1.058 33 L CA -0.249 54.126 54.840 -0.775 0.000 0.803 33 L CB 1.151 42.413 42.059 -1.328 0.000 1.212 33 L HN 0.770 nan 8.230 nan 0.000 0.451 34 E N 0.237 120.135 120.200 -0.502 0.000 2.429 34 E HA 0.456 4.808 4.350 0.004 0.000 0.280 34 E C -1.682 174.792 176.600 -0.210 0.000 1.068 34 E CA -0.900 55.356 56.400 -0.239 0.000 0.837 34 E CB 1.105 30.761 29.700 -0.074 0.000 1.357 34 E HN 0.121 nan 8.360 nan 0.000 0.455 35 F N 0.343 120.414 119.950 0.201 0.000 2.377 35 F HA 0.457 4.986 4.527 0.003 0.000 0.328 35 F C -1.961 173.875 175.800 0.060 0.000 1.094 35 F CA -2.244 55.841 58.000 0.142 0.000 1.093 35 F CB 0.459 39.582 39.000 0.206 0.000 1.214 35 F HN 0.243 nan 8.300 nan 0.000 0.518 36 P HA 0.467 nan 4.420 nan 0.000 0.272 36 P C -0.290 177.054 177.300 0.073 0.000 1.223 36 P CA -0.076 63.076 63.100 0.088 0.000 0.784 36 P CB 0.843 32.570 31.700 0.045 0.000 0.923 37 G N -0.582 108.229 108.800 0.017 0.000 2.350 37 G HA2 0.513 4.475 3.960 0.004 0.000 0.304 37 G HA3 0.513 4.475 3.960 0.004 0.000 0.304 37 G C -1.123 173.770 174.900 -0.012 0.000 1.421 37 G CA -0.019 45.081 45.100 0.000 0.000 0.934 37 G HN 0.790 nan 8.290 nan 0.000 0.632 38 G N -0.978 107.812 108.800 -0.018 0.000 2.490 38 G HA2 0.640 4.602 3.960 0.004 0.000 0.308 38 G HA3 0.640 4.602 3.960 0.004 0.000 0.308 38 G C -0.914 173.980 174.900 -0.010 0.000 1.286 38 G CA -0.152 44.938 45.100 -0.016 0.000 0.825 38 G HN 0.781 nan 8.290 nan 0.000 0.479 39 K N 0.071 120.466 120.400 -0.008 0.000 2.436 39 K HA 0.292 4.614 4.320 0.004 0.000 0.275 39 K C -0.101 176.490 176.600 -0.015 0.000 0.999 39 K CA -0.143 56.144 56.287 -0.000 0.000 0.980 39 K CB 0.234 32.735 32.500 0.002 0.000 0.919 39 K HN 0.289 nan 8.250 nan 0.000 0.484 40 I N 5.166 125.732 120.570 -0.008 0.000 2.322 40 I HA 0.050 4.222 4.170 0.004 0.000 0.292 40 I C 0.531 176.636 176.117 -0.020 0.000 1.060 40 I CA -0.461 60.819 61.300 -0.034 0.000 1.309 40 I CB 0.953 38.923 38.000 -0.049 0.000 1.415 40 I HN 0.599 nan 8.210 nan 0.000 0.492 41 E N 5.853 126.036 120.200 -0.029 0.000 2.371 41 E HA 0.172 4.525 4.350 0.004 0.000 0.257 41 E C -0.065 176.526 176.600 -0.014 0.000 1.134 41 E CA -0.626 55.763 56.400 -0.018 0.000 0.919 41 E CB 0.951 30.637 29.700 -0.023 0.000 1.025 41 E HN 0.537 nan 8.360 nan 0.000 0.438 42 M N 0.619 120.216 119.600 -0.005 0.000 2.260 42 M HA 0.092 4.574 4.480 0.004 0.000 0.348 42 M C 0.870 177.166 176.300 -0.007 0.000 1.342 42 M CA 1.669 56.969 55.300 0.000 0.000 1.040 42 M CB -0.138 32.465 32.600 0.005 0.000 1.810 42 M HN 0.756 nan 8.290 nan 0.000 0.453 43 G N 3.198 111.994 108.800 -0.006 0.000 2.217 43 G HA2 -0.209 3.753 3.960 0.004 0.000 0.246 43 G HA3 -0.209 3.753 3.960 0.004 0.000 0.246 43 G C -0.181 174.704 174.900 -0.024 0.000 0.990 43 G CA 0.178 45.271 45.100 -0.011 0.000 0.627 43 G HN 0.700 nan 8.290 nan 0.000 0.522 44 E N 1.439 121.618 120.200 -0.035 0.000 2.277 44 E HA 0.504 4.856 4.350 0.004 0.000 0.274 44 E C 0.763 177.316 176.600 -0.077 0.000 1.022 44 E CA 0.133 56.498 56.400 -0.058 0.000 0.853 44 E CB 1.036 30.693 29.700 -0.072 0.000 1.086 44 E HN 0.401 nan 8.360 nan 0.000 0.397 45 T N -0.841 113.656 114.554 -0.094 0.000 2.881 45 T HA 0.193 4.545 4.350 0.004 0.000 0.278 45 T C -2.031 172.546 174.700 -0.206 0.000 0.982 45 T CA -1.844 60.182 62.100 -0.123 0.000 0.989 45 T CB 1.232 70.047 68.868 -0.088 0.000 1.058 45 T HN 0.080 nan 8.240 nan 0.000 0.529 46 P HA -0.059 nan 4.420 nan 0.000 0.215 46 P C 1.223 178.344 177.300 -0.298 0.000 1.153 46 P CA 1.029 63.862 63.100 -0.446 0.000 0.853 46 P CB 0.052 31.218 31.700 -0.889 0.000 0.788 47 E N -0.515 119.510 120.200 -0.292 0.000 2.077 47 E HA -0.190 4.162 4.350 0.004 0.000 0.193 47 E C 2.170 178.587 176.600 -0.306 0.000 0.989 47 E CA 1.151 57.311 56.400 -0.400 0.000 0.800 47 E CB -0.700 28.901 29.700 -0.165 0.000 0.746 47 E HN 0.374 nan 8.360 nan 0.000 0.452 48 Q N -0.071 119.610 119.800 -0.198 0.000 2.124 48 Q HA -0.113 4.229 4.340 0.004 0.000 0.202 48 Q C 2.232 178.118 176.000 -0.189 0.000 0.977 48 Q CA 1.351 57.060 55.803 -0.158 0.000 0.850 48 Q CB -0.196 28.478 28.738 -0.107 0.000 0.901 48 Q HN 0.313 nan 8.270 nan 0.000 0.429 49 A N 0.283 122.983 122.820 -0.201 0.000 1.898 49 A HA -0.124 4.198 4.320 0.004 0.000 0.216 49 A C 2.233 179.689 177.584 -0.214 0.000 1.181 49 A CA 1.241 53.174 52.037 -0.174 0.000 0.620 49 A CB -0.789 18.124 19.000 -0.145 0.000 0.819 49 A HN 0.275 nan 8.150 nan 0.000 0.442 50 V N -0.315 119.402 119.914 -0.328 0.000 2.515 50 V HA -0.164 3.958 4.120 0.004 0.000 0.250 50 V C 2.422 178.265 176.094 -0.418 0.000 1.058 50 V CA 2.083 64.148 62.300 -0.391 0.000 1.064 50 V CB -0.230 31.178 31.823 -0.692 0.000 0.675 50 V HN 0.331 nan 8.190 nan 0.000 0.461 51 V N 0.326 119.976 119.914 -0.440 0.000 2.307 51 V HA -0.229 3.893 4.120 0.004 0.000 0.245 51 V C 2.570 178.538 176.094 -0.210 0.000 1.045 51 V CA 2.556 64.653 62.300 -0.338 0.000 1.024 51 V CB -0.819 30.854 31.823 -0.250 0.000 0.651 51 V HN 0.571 nan 8.190 nan 0.000 0.449 52 R N -0.085 120.311 120.500 -0.173 0.000 2.073 52 R HA -0.164 4.178 4.340 0.004 0.000 0.234 52 R C 2.345 178.572 176.300 -0.123 0.000 1.134 52 R CA 1.670 57.696 56.100 -0.124 0.000 0.952 52 R CB -0.226 30.013 30.300 -0.102 0.000 0.850 52 R HN 0.464 nan 8.270 nan 0.000 0.433 53 E N 0.506 120.627 120.200 -0.131 0.000 2.110 53 E HA -0.189 4.163 4.350 0.004 0.000 0.193 53 E C 1.993 178.514 176.600 -0.131 0.000 0.988 53 E CA 0.954 57.285 56.400 -0.115 0.000 0.804 53 E CB -0.083 29.558 29.700 -0.097 0.000 0.745 53 E HN 0.257 nan 8.360 nan 0.000 0.458 54 L N 1.059 122.185 121.223 -0.162 0.000 2.156 54 L HA -0.138 4.204 4.340 0.004 0.000 0.208 54 L C 2.352 179.119 176.870 -0.171 0.000 1.095 54 L CA 1.381 56.113 54.840 -0.180 0.000 0.770 54 L CB -0.444 41.482 42.059 -0.223 0.000 0.914 54 L HN 0.078 nan 8.230 nan 0.000 0.439 55 Q N -0.802 118.914 119.800 -0.140 0.000 2.119 55 Q HA -0.201 4.141 4.340 0.004 0.000 0.201 55 Q C 2.035 177.967 176.000 -0.113 0.000 0.972 55 Q CA 1.551 57.293 55.803 -0.102 0.000 0.847 55 Q CB -0.081 28.614 28.738 -0.072 0.000 0.903 55 Q HN 0.578 nan 8.270 nan 0.000 0.433 56 E N 0.700 120.828 120.200 -0.119 0.000 2.046 56 E HA -0.154 4.198 4.350 0.004 0.000 0.190 56 E C 1.856 178.349 176.600 -0.178 0.000 0.982 56 E CA 0.925 57.250 56.400 -0.124 0.000 0.800 56 E CB 0.105 29.745 29.700 -0.100 0.000 0.756 56 E HN 0.370 nan 8.360 nan 0.000 0.449 57 E N 0.200 120.291 120.200 -0.181 0.000 2.122 57 E HA -0.082 4.270 4.350 0.004 0.000 0.190 57 E C 1.791 178.212 176.600 -0.299 0.000 0.977 57 E CA 1.381 57.657 56.400 -0.207 0.000 0.820 57 E CB 0.514 30.132 29.700 -0.136 0.000 0.770 57 E HN 0.214 nan 8.360 nan 0.000 0.462 58 V N -3.952 115.775 119.914 -0.312 0.000 3.330 58 V HA 0.494 4.616 4.120 0.004 0.000 0.309 58 V C 0.905 176.763 176.094 -0.394 0.000 1.481 58 V CA 0.105 62.156 62.300 -0.415 0.000 1.068 58 V CB 0.291 31.878 31.823 -0.392 0.000 0.935 58 V HN 0.234 nan 8.190 nan 0.000 0.453 59 G N 2.028 110.666 108.800 -0.269 0.000 2.221 59 G HA2 -0.251 3.711 3.960 0.004 0.000 0.265 59 G HA3 -0.251 3.711 3.960 0.004 0.000 0.265 59 G C -0.062 174.860 174.900 0.037 0.000 1.041 59 G CA 0.832 45.915 45.100 -0.028 0.000 0.807 59 G HN 1.456 nan 8.290 nan 0.000 0.502 60 I N -3.739 116.792 120.570 -0.065 0.000 2.892 60 I HA 0.874 5.046 4.170 0.004 0.000 0.306 60 I C -0.249 175.863 176.117 -0.009 0.000 1.078 60 I CA -1.218 60.077 61.300 -0.008 0.000 1.032 60 I CB 2.409 40.312 38.000 -0.162 0.000 1.229 60 I HN -0.086 nan 8.210 nan 0.000 0.435 61 T N 4.191 118.794 114.554 0.081 0.000 2.842 61 T HA 0.434 4.786 4.350 0.004 0.000 0.308 61 T C -2.577 172.192 174.700 0.115 0.000 1.041 61 T CA -1.078 61.053 62.100 0.051 0.000 0.964 61 T CB 1.104 70.011 68.868 0.066 0.000 0.972 61 T HN 0.436 nan 8.240 nan 0.000 0.460 62 P HA 0.186 nan 4.420 nan 0.000 0.267 62 P C 0.346 177.791 177.300 0.243 0.000 1.205 62 P CA 0.159 63.303 63.100 0.073 0.000 0.765 62 P CB 0.855 32.323 31.700 -0.385 0.000 0.828 63 Q N 0.951 120.975 119.800 0.373 0.000 2.548 63 Q HA 0.051 4.393 4.340 0.004 0.000 0.230 63 Q C 0.059 176.298 176.000 0.398 0.000 0.899 63 Q CA 0.425 56.426 55.803 0.330 0.000 0.936 63 Q CB 0.298 29.160 28.738 0.207 0.000 1.114 63 Q HN 0.505 nan 8.270 nan 0.000 0.606 64 H N 0.328 119.588 119.070 0.316 0.000 2.708 64 H HA 0.407 4.965 4.556 0.004 0.000 0.320 64 H C -1.552 174.003 175.328 0.378 0.000 0.991 64 H CA -0.985 55.187 56.048 0.207 0.000 1.243 64 H CB 0.263 30.097 29.762 0.121 0.000 1.446 64 H HN 0.005 nan 8.280 nan 0.000 0.502 65 F N 1.786 121.620 119.950 -0.193 0.000 2.654 65 F HA 0.708 5.237 4.527 0.003 0.000 0.308 65 F C -1.229 174.591 175.800 0.033 0.000 1.108 65 F CA -1.027 56.949 58.000 -0.040 0.000 0.957 65 F CB 1.003 40.038 39.000 0.058 0.000 1.309 65 F HN 0.435 nan 8.300 nan 0.000 0.446 66 S N 1.591 117.494 115.700 0.339 0.000 2.627 66 S HA 0.744 5.217 4.470 0.004 0.000 0.283 66 S C -1.475 173.415 174.600 0.483 0.000 1.127 66 S CA -0.907 57.490 58.200 0.328 0.000 0.863 66 S CB 1.901 65.182 63.200 0.135 0.000 1.121 66 S HN 1.076 nan 8.310 nan 0.000 0.479 67 L N 2.388 123.748 121.223 0.229 0.000 2.369 67 L HA 0.415 4.757 4.340 0.004 0.000 0.279 67 L C 0.259 177.149 176.870 0.034 0.000 1.108 67 L CA -0.192 54.555 54.840 -0.155 0.000 0.852 67 L CB -0.083 41.800 42.059 -0.292 0.000 1.169 67 L HN 0.839 nan 8.230 nan 0.000 0.452 68 F N 3.019 122.914 119.950 -0.092 0.000 2.374 68 F HA 0.299 4.828 4.527 0.003 0.000 0.291 68 F C 0.626 176.369 175.800 -0.095 0.000 1.084 68 F CA 0.448 58.417 58.000 -0.052 0.000 1.413 68 F CB 0.420 39.410 39.000 -0.017 0.000 1.099 68 F HN 0.654 nan 8.300 nan 0.000 0.534 69 E N 0.179 120.323 120.200 -0.093 0.000 2.388 69 E HA 0.262 4.614 4.350 0.004 0.000 0.280 69 E C -1.744 174.812 176.600 -0.075 0.000 1.019 69 E CA -0.760 55.522 56.400 -0.197 0.000 0.806 69 E CB 1.282 30.804 29.700 -0.297 0.000 1.246 69 E HN 0.005 nan 8.360 nan 0.000 0.443 70 K N 4.041 124.329 120.400 -0.186 0.000 2.545 70 K HA 0.494 4.817 4.320 0.004 0.000 0.252 70 K C -1.307 175.155 176.600 -0.230 0.000 0.948 70 K CA -0.562 55.548 56.287 -0.294 0.000 0.827 70 K CB 0.698 32.865 32.500 -0.555 0.000 1.128 70 K HN 0.544 nan 8.250 nan 0.000 0.429 71 L N 3.508 124.652 121.223 -0.131 0.000 2.334 71 L HA 0.496 4.838 4.340 0.004 0.000 0.276 71 L C -0.153 176.539 176.870 -0.296 0.000 1.014 71 L CA -0.874 53.858 54.840 -0.180 0.000 0.815 71 L CB 1.770 43.838 42.059 0.014 0.000 1.268 71 L HN 0.571 nan 8.230 nan 0.000 0.428 72 E N 2.409 122.338 120.200 -0.452 0.000 2.238 72 E HA 0.450 4.802 4.350 0.004 0.000 0.267 72 E C -1.719 174.487 176.600 -0.657 0.000 0.887 72 E CA -0.648 55.508 56.400 -0.407 0.000 0.769 72 E CB 2.762 32.351 29.700 -0.185 0.000 1.187 72 E HN 0.335 nan 8.360 nan 0.000 0.416 73 Y N 0.526 120.642 120.300 -0.307 0.000 2.329 73 Y HA 0.229 4.780 4.550 0.002 0.000 0.328 73 Y C -0.017 175.503 175.900 -0.632 0.000 0.992 73 Y CA -0.676 57.110 58.100 -0.523 0.000 1.151 73 Y CB 1.787 39.820 38.460 -0.712 0.000 1.150 73 Y HN 0.302 nan 8.280 nan 0.000 0.450 74 E N 4.327 124.317 120.200 -0.349 0.000 2.092 74 E HA 0.411 4.763 4.350 0.004 0.000 0.271 74 E C -1.314 175.208 176.600 -0.131 0.000 0.919 74 E CA -0.441 55.866 56.400 -0.155 0.000 0.760 74 E CB 0.989 30.674 29.700 -0.024 0.000 1.106 74 E HN 0.316 nan 8.360 nan 0.000 0.408 75 F N 1.865 121.894 119.950 0.132 0.000 2.575 75 F HA 0.413 4.943 4.527 0.004 0.000 0.330 75 F C -2.082 173.759 175.800 0.069 0.000 1.056 75 F CA -3.146 54.906 58.000 0.088 0.000 0.964 75 F CB 0.241 39.286 39.000 0.074 0.000 1.258 75 F HN 0.206 nan 8.300 nan 0.000 0.484 76 P HA 0.115 nan 4.420 nan 0.000 0.262 76 P C -0.399 176.983 177.300 0.138 0.000 1.199 76 P CA 0.868 64.056 63.100 0.147 0.000 0.763 76 P CB 0.226 31.985 31.700 0.099 0.000 0.790 77 D N 1.040 121.505 120.400 0.109 0.000 2.978 77 D HA -0.165 4.477 4.640 0.004 0.000 0.205 77 D C -0.031 176.340 176.300 0.118 0.000 1.093 77 D CA 1.387 55.444 54.000 0.094 0.000 1.006 77 D CB -0.600 40.245 40.800 0.073 0.000 1.116 77 D HN 0.392 nan 8.370 nan 0.000 0.419 78 R N -0.214 120.386 120.500 0.166 0.000 2.564 78 R HA 0.421 4.763 4.340 0.004 0.000 0.284 78 R C -1.088 175.329 176.300 0.195 0.000 1.031 78 R CA -0.646 55.565 56.100 0.185 0.000 0.904 78 R CB 1.431 31.862 30.300 0.218 0.000 1.199 78 R HN 0.152 nan 8.270 nan 0.000 0.443 79 H N 2.404 121.501 119.070 0.046 0.000 2.551 79 H HA 0.542 5.099 4.556 0.002 0.000 0.321 79 H C -0.866 174.471 175.328 0.015 0.000 1.028 79 H CA -0.526 55.514 56.048 -0.013 0.000 1.215 79 H CB 0.582 30.339 29.762 -0.008 0.000 1.414 79 H HN 0.435 nan 8.280 nan 0.000 0.480 80 I N 4.350 124.713 120.570 -0.345 0.000 2.404 80 I HA 0.314 4.486 4.170 0.004 0.000 0.293 80 I C -0.190 175.736 176.117 -0.317 0.000 0.992 80 I CA -0.088 61.082 61.300 -0.217 0.000 1.149 80 I CB 2.144 40.137 38.000 -0.011 0.000 1.315 80 I HN 0.630 nan 8.210 nan 0.000 0.446 81 T N 6.882 121.319 114.554 -0.195 0.000 2.848 81 T HA 0.633 4.985 4.350 0.004 0.000 0.285 81 T C -0.494 174.195 174.700 -0.019 0.000 0.995 81 T CA -0.549 61.439 62.100 -0.185 0.000 0.970 81 T CB 0.951 69.692 68.868 -0.212 0.000 0.976 81 T HN 0.224 nan 8.240 nan 0.000 0.441 82 L N 2.886 124.074 121.223 -0.059 0.000 2.305 82 L HA 0.556 4.898 4.340 0.004 0.000 0.284 82 L C -1.133 175.644 176.870 -0.155 0.000 1.013 82 L CA -0.850 53.973 54.840 -0.029 0.000 0.819 82 L CB 1.195 43.291 42.059 0.060 0.000 1.227 82 L HN 0.620 nan 8.230 nan 0.000 0.417 83 W N 3.290 124.454 121.300 -0.226 0.000 2.329 83 W HA 0.464 5.125 4.660 0.003 0.000 0.312 83 W C -0.657 175.611 176.519 -0.418 0.000 1.054 83 W CA -0.379 56.807 57.345 -0.265 0.000 1.245 83 W CB 0.732 30.111 29.460 -0.135 0.000 1.255 83 W HN 0.171 nan 8.180 nan 0.000 0.436 84 F N 2.787 122.679 119.950 -0.096 0.000 2.385 84 F HA 0.378 4.906 4.527 0.003 0.000 0.360 84 F C -0.227 175.503 175.800 -0.117 0.000 1.122 84 F CA -0.839 57.140 58.000 -0.036 0.000 1.090 84 F CB 0.550 39.567 39.000 0.029 0.000 1.150 84 F HN 0.166 nan 8.300 nan 0.000 0.472 85 W N 5.216 126.658 121.300 0.237 0.000 2.520 85 W HA 0.567 5.229 4.660 0.003 0.000 0.323 85 W C -0.906 175.686 176.519 0.122 0.000 1.062 85 W CA -0.983 56.494 57.345 0.220 0.000 1.215 85 W CB 1.179 30.742 29.460 0.171 0.000 1.340 85 W HN 0.165 nan 8.180 nan 0.000 0.516 86 L N 4.798 126.243 121.223 0.371 0.000 2.255 86 L HA 0.517 4.859 4.340 0.004 0.000 0.289 86 L C -0.731 176.305 176.870 0.276 0.000 1.046 86 L CA -0.510 54.431 54.840 0.168 0.000 0.816 86 L CB 0.365 42.474 42.059 0.083 0.000 1.197 86 L HN 0.215 nan 8.230 nan 0.000 0.427 87 V N 5.987 126.042 119.914 0.236 0.000 2.333 87 V HA 0.339 4.461 4.120 0.004 0.000 0.274 87 V C 0.637 177.003 176.094 0.453 0.000 1.028 87 V CA -0.274 62.220 62.300 0.324 0.000 0.851 87 V CB 0.840 32.770 31.823 0.178 0.000 1.000 87 V HN 0.845 nan 8.190 nan 0.000 0.456 88 E N 3.340 123.826 120.200 0.478 0.000 2.490 88 E HA 0.230 4.582 4.350 0.004 0.000 0.209 88 E C 0.687 177.474 176.600 0.312 0.000 0.971 88 E CA -0.110 56.562 56.400 0.453 0.000 0.988 88 E CB 1.055 30.955 29.700 0.334 0.000 1.029 88 E HN 0.546 nan 8.360 nan 0.000 0.496 89 R N 0.730 121.449 120.500 0.365 0.000 2.533 89 R HA 0.368 4.710 4.340 0.004 0.000 0.288 89 R C -2.050 174.405 176.300 0.257 0.000 1.039 89 R CA -0.646 55.490 56.100 0.059 0.000 0.909 89 R CB 1.072 31.425 30.300 0.087 0.000 1.195 89 R HN 0.019 nan 8.270 nan 0.000 0.438 90 W N 1.710 123.078 121.300 0.114 0.000 3.025 90 W HA 0.477 5.139 4.660 0.004 0.000 0.343 90 W C -1.608 174.949 176.519 0.062 0.000 1.246 90 W CA -1.016 56.380 57.345 0.085 0.000 1.178 90 W CB 0.662 30.160 29.460 0.064 0.000 1.463 90 W HN 0.497 nan 8.180 nan 0.000 0.578 91 E N 1.409 121.791 120.200 0.303 0.000 2.166 91 E HA 0.556 4.908 4.350 0.004 0.000 0.275 91 E C 0.308 177.097 176.600 0.315 0.000 0.941 91 E CA -0.020 56.496 56.400 0.192 0.000 0.784 91 E CB 1.212 30.984 29.700 0.120 0.000 1.115 91 E HN 1.239 nan 8.360 nan 0.000 0.399 92 G N 2.862 111.821 108.800 0.266 0.000 2.498 92 G HA2 -0.126 3.836 3.960 0.004 0.000 0.651 92 G HA3 -0.126 3.836 3.960 0.004 0.000 0.651 92 G C -1.164 173.958 174.900 0.370 0.000 1.284 92 G CA -0.387 44.871 45.100 0.265 0.000 0.950 92 G HN 0.602 nan 8.290 nan 0.000 0.511 93 E N 0.202 120.568 120.200 0.276 0.000 2.224 93 E HA 0.689 5.041 4.350 0.004 0.000 0.265 93 E C -2.540 174.181 176.600 0.202 0.000 0.878 93 E CA -1.906 54.668 56.400 0.289 0.000 0.759 93 E CB 1.967 31.792 29.700 0.207 0.000 1.164 93 E HN 0.368 nan 8.360 nan 0.000 0.414 94 P HA 0.177 nan 4.420 nan 0.000 0.267 94 P C -0.997 176.200 177.300 -0.171 0.000 1.205 94 P CA -0.063 62.742 63.100 -0.493 0.000 0.765 94 P CB 0.176 31.005 31.700 -1.451 0.000 0.828 95 W N 0.433 121.561 121.300 -0.287 0.000 2.988 95 W HA 0.512 5.174 4.660 0.005 0.000 0.355 95 W C -0.633 175.938 176.519 0.086 0.000 1.233 95 W CA -1.428 55.930 57.345 0.023 0.000 1.176 95 W CB 0.730 30.209 29.460 0.031 0.000 1.477 95 W HN 0.471 nan 8.180 nan 0.000 0.582 96 G N 2.148 111.034 108.800 0.142 0.000 3.213 96 G HA2 0.056 4.018 3.960 0.004 0.000 0.263 96 G HA3 0.056 4.018 3.960 0.004 0.000 0.263 96 G C 0.758 175.300 174.900 -0.596 0.000 0.829 96 G CA -0.279 44.739 45.100 -0.137 0.000 1.983 96 G HN 0.584 nan 8.290 nan 0.000 0.616 97 K N 0.652 120.308 120.400 -1.240 0.000 2.103 97 K HA -0.128 4.195 4.320 0.004 0.000 0.207 97 K C 1.658 177.887 176.600 -0.618 0.000 1.048 97 K CA 1.272 56.657 56.287 -1.504 0.000 0.930 97 K CB 0.098 31.898 32.500 -1.166 0.000 0.716 97 K HN 0.467 nan 8.250 nan 0.000 0.444 98 E N -1.083 118.888 120.200 -0.382 0.000 2.403 98 E HA 0.068 4.421 4.350 0.004 0.000 0.188 98 E C 0.374 176.892 176.600 -0.136 0.000 1.056 98 E CA 0.287 56.564 56.400 -0.205 0.000 0.892 98 E CB 0.557 30.162 29.700 -0.158 0.000 1.049 98 E HN 0.591 nan 8.360 nan 0.000 0.465 99 G N 2.279 110.998 108.800 -0.135 0.000 2.159 99 G HA2 -0.296 3.667 3.960 0.004 0.000 0.256 99 G HA3 -0.296 3.667 3.960 0.004 0.000 0.256 99 G C 0.303 175.175 174.900 -0.048 0.000 0.977 99 G CA 0.500 45.569 45.100 -0.052 0.000 0.652 99 G HN 0.343 nan 8.290 nan 0.000 0.531 100 Q N 0.414 120.168 119.800 -0.077 0.000 2.260 100 Q HA 0.651 4.993 4.340 0.004 0.000 0.238 100 Q C -2.824 173.138 176.000 -0.064 0.000 0.948 100 Q CA -1.978 53.782 55.803 -0.072 0.000 0.895 100 Q CB 0.952 29.636 28.738 -0.090 0.000 1.218 100 Q HN 0.190 nan 8.270 nan 0.000 0.470 101 P HA 0.394 nan 4.420 nan 0.000 0.271 101 P C -0.845 176.356 177.300 -0.166 0.000 1.216 101 P CA 0.011 63.056 63.100 -0.092 0.000 0.776 101 P CB 0.783 32.421 31.700 -0.103 0.000 0.881 102 G N 1.203 109.888 108.800 -0.191 0.000 2.746 102 G HA2 0.642 4.605 3.960 0.004 0.000 0.297 102 G HA3 0.642 4.605 3.960 0.004 0.000 0.297 102 G C -1.688 172.894 174.900 -0.529 0.000 1.426 102 G CA -0.611 44.197 45.100 -0.487 0.000 0.989 102 G HN 0.564 nan 8.290 nan 0.000 0.520 103 E N 0.017 119.707 120.200 -0.850 0.000 2.416 103 E HA 0.371 4.723 4.350 0.004 0.000 0.280 103 E C -1.751 174.557 176.600 -0.486 0.000 1.055 103 E CA -1.219 54.910 56.400 -0.451 0.000 0.825 103 E CB 1.353 30.959 29.700 -0.155 0.000 1.312 103 E HN 0.431 nan 8.360 nan 0.000 0.452 104 W N 1.675 122.968 121.300 -0.012 0.000 2.287 104 W HA 0.460 5.123 4.660 0.004 0.000 0.313 104 W C 0.065 176.609 176.519 0.041 0.000 1.267 104 W CA -0.293 57.102 57.345 0.084 0.000 1.201 104 W CB 1.108 30.674 29.460 0.178 0.000 1.196 104 W HN 0.256 nan 8.180 nan 0.000 0.536 105 M N 2.890 122.650 119.600 0.267 0.000 2.326 105 M HA 0.197 4.680 4.480 0.004 0.000 0.306 105 M C 0.099 176.528 176.300 0.214 0.000 1.054 105 M CA -0.851 54.559 55.300 0.183 0.000 0.922 105 M CB 2.144 34.806 32.600 0.103 0.000 1.632 105 M HN 0.295 nan 8.290 nan 0.000 0.436 106 S N 1.690 117.490 115.700 0.167 0.000 2.537 106 S HA 0.053 4.526 4.470 0.004 0.000 0.286 106 S C 0.923 175.607 174.600 0.140 0.000 1.299 106 S CA -0.482 57.806 58.200 0.147 0.000 1.067 106 S CB 0.410 63.674 63.200 0.107 0.000 0.864 106 S HN 0.669 nan 8.310 nan 0.000 0.494 107 L N 7.429 128.736 121.223 0.139 0.000 2.012 107 L HA -0.047 4.295 4.340 0.004 0.000 0.210 107 L C 2.225 179.151 176.870 0.093 0.000 1.073 107 L CA 1.916 56.829 54.840 0.121 0.000 0.748 107 L CB -0.922 41.199 42.059 0.104 0.000 0.891 107 L HN 0.667 nan 8.230 nan 0.000 0.431 108 V N 0.133 120.096 119.914 0.081 0.000 2.453 108 V HA -0.233 3.889 4.120 0.004 0.000 0.252 108 V C 2.398 178.531 176.094 0.065 0.000 1.068 108 V CA 1.795 64.134 62.300 0.065 0.000 1.070 108 V CB -1.516 30.341 31.823 0.057 0.000 0.664 108 V HN 0.662 nan 8.190 nan 0.000 0.461 109 G N -1.033 107.812 108.800 0.076 0.000 3.042 109 G HA2 0.162 4.124 3.960 0.004 0.000 0.212 109 G HA3 0.162 4.124 3.960 0.004 0.000 0.212 109 G C 0.575 175.528 174.900 0.088 0.000 1.166 109 G CA -0.370 44.774 45.100 0.072 0.000 0.767 109 G HN 0.410 nan 8.290 nan 0.000 0.546 110 L N 1.169 122.457 121.223 0.109 0.000 2.525 110 L HA 0.113 4.455 4.340 0.004 0.000 0.278 110 L C -0.012 176.935 176.870 0.127 0.000 1.218 110 L CA -0.208 54.724 54.840 0.153 0.000 0.878 110 L CB 0.549 42.695 42.059 0.146 0.000 1.127 110 L HN 0.095 nan 8.230 nan 0.000 0.492 111 N N 1.573 120.381 118.700 0.180 0.000 2.442 111 N HA 0.360 5.102 4.740 0.004 0.000 0.274 111 N C 0.396 176.024 175.510 0.197 0.000 1.002 111 N CA -0.117 53.014 53.050 0.135 0.000 0.910 111 N CB 1.902 40.447 38.487 0.098 0.000 1.244 111 N HN 0.591 nan 8.380 nan 0.000 0.492 112 A N 2.896 125.778 122.820 0.104 0.000 2.032 112 A HA -0.174 4.148 4.320 0.004 0.000 0.221 112 A C 1.320 178.999 177.584 0.158 0.000 1.165 112 A CA 1.570 53.660 52.037 0.089 0.000 0.645 112 A CB -0.332 18.680 19.000 0.019 0.000 0.807 112 A HN 0.795 nan 8.150 nan 0.000 0.453 113 D N 0.000 120.471 120.400 0.119 0.000 2.310 113 D HA -0.081 4.561 4.640 0.004 0.000 0.212 113 D C 0.585 176.936 176.300 0.085 0.000 0.965 113 D CA 0.930 54.982 54.000 0.086 0.000 0.879 113 D CB -0.219 40.611 40.800 0.051 0.000 0.921 113 D HN 0.406 nan 8.370 nan 0.000 0.510 114 D N -0.639 119.838 120.400 0.128 0.000 2.347 114 D HA 0.019 4.661 4.640 0.004 0.000 0.213 114 D C 0.261 176.480 176.300 -0.134 0.000 0.985 114 D CA 0.258 54.248 54.000 -0.017 0.000 0.879 114 D CB 0.200 40.948 40.800 -0.086 0.000 0.919 114 D HN 0.136 nan 8.370 nan 0.000 0.526 115 F N -0.010 119.897 119.950 -0.072 0.000 2.523 115 F HA 0.415 4.944 4.527 0.003 0.000 0.329 115 F C -1.919 173.855 175.800 -0.044 0.000 1.061 115 F CA -2.838 55.108 58.000 -0.090 0.000 0.967 115 F CB 0.624 39.554 39.000 -0.117 0.000 1.218 115 F HN -0.395 nan 8.300 nan 0.000 0.480 116 P HA 0.060 nan 4.420 nan 0.000 0.269 116 P C -1.820 175.554 177.300 0.124 0.000 1.209 116 P CA -0.830 62.330 63.100 0.100 0.000 0.776 116 P CB 0.236 31.982 31.700 0.076 0.000 0.876 117 P HA -0.317 nan 4.420 nan 0.000 0.218 117 P C 1.033 178.397 177.300 0.107 0.000 1.150 117 P CA 2.015 65.167 63.100 0.087 0.000 0.841 117 P CB -0.336 31.404 31.700 0.068 0.000 0.784 118 A N 0.164 123.063 122.820 0.130 0.000 1.978 118 A HA -0.215 4.107 4.320 0.004 0.000 0.220 118 A C 1.913 179.613 177.584 0.194 0.000 1.170 118 A CA 2.090 54.240 52.037 0.190 0.000 0.636 118 A CB -1.610 17.498 19.000 0.180 0.000 0.810 118 A HN 0.279 nan 8.150 nan 0.000 0.448 119 N N -0.554 118.246 118.700 0.167 0.000 2.515 119 N HA 0.013 4.756 4.740 0.004 0.000 0.185 119 N C 1.430 176.925 175.510 -0.024 0.000 1.109 119 N CA 0.706 53.819 53.050 0.104 0.000 0.903 119 N CB -0.117 38.452 38.487 0.137 0.000 0.969 119 N HN 0.706 nan 8.380 nan 0.000 0.450 120 E N 1.369 121.572 120.200 0.005 0.000 2.065 120 E HA -0.187 4.165 4.350 0.004 0.000 0.201 120 E C -0.672 175.896 176.600 -0.054 0.000 1.016 120 E CA 1.476 57.863 56.400 -0.022 0.000 0.818 120 E CB -0.456 29.251 29.700 0.012 0.000 0.749 120 E HN 0.316 nan 8.360 nan 0.000 0.453 121 P HA -0.104 nan 4.420 nan 0.000 0.220 121 P C 1.436 178.654 177.300 -0.136 0.000 1.148 121 P CA 1.019 64.062 63.100 -0.094 0.000 0.803 121 P CB 0.093 31.733 31.700 -0.101 0.000 0.782 122 V N 0.443 120.241 119.914 -0.193 0.000 2.488 122 V HA -0.151 3.972 4.120 0.004 0.000 0.246 122 V C 2.724 178.795 176.094 -0.038 0.000 1.046 122 V CA 1.152 63.333 62.300 -0.199 0.000 1.053 122 V CB -0.865 30.631 31.823 -0.544 0.000 0.679 122 V HN -0.030 nan 8.190 nan 0.000 0.458 123 I N 1.074 121.592 120.570 -0.086 0.000 2.179 123 I HA -0.220 3.952 4.170 0.004 0.000 0.242 123 I C 2.784 178.887 176.117 -0.024 0.000 1.088 123 I CA 1.998 63.246 61.300 -0.086 0.000 1.357 123 I CB -1.607 36.280 38.000 -0.188 0.000 1.051 123 I HN 0.312 nan 8.210 nan 0.000 0.409 124 A N 0.792 123.595 122.820 -0.029 0.000 1.908 124 A HA -0.277 4.045 4.320 0.004 0.000 0.218 124 A C 2.473 180.067 177.584 0.017 0.000 1.181 124 A CA 2.171 54.202 52.037 -0.011 0.000 0.627 124 A CB -0.644 18.340 19.000 -0.026 0.000 0.818 124 A HN 0.409 nan 8.150 nan 0.000 0.445 125 K N -0.489 119.927 120.400 0.027 0.000 2.057 125 K HA -0.011 4.311 4.320 0.004 0.000 0.206 125 K C 1.892 178.636 176.600 0.240 0.000 1.050 125 K CA 1.118 57.447 56.287 0.072 0.000 0.935 125 K CB -0.283 32.182 32.500 -0.059 0.000 0.715 125 K HN 0.477 nan 8.250 nan 0.000 0.439 126 L N 0.854 122.232 121.223 0.258 0.000 2.079 126 L HA -0.214 4.128 4.340 0.004 0.000 0.210 126 L C 2.347 179.269 176.870 0.085 0.000 1.081 126 L CA 1.453 56.376 54.840 0.138 0.000 0.752 126 L CB -0.236 41.811 42.059 -0.019 0.000 0.896 126 L HN 0.177 nan 8.230 nan 0.000 0.433 127 K N -0.454 119.986 120.400 0.066 0.000 2.103 127 K HA -0.108 4.214 4.320 0.004 0.000 0.204 127 K C 2.231 178.863 176.600 0.053 0.000 1.052 127 K CA 0.922 57.240 56.287 0.051 0.000 0.945 127 K CB -0.050 32.471 32.500 0.036 0.000 0.722 127 K HN 0.261 nan 8.250 nan 0.000 0.443 128 R N 0.079 120.612 120.500 0.055 0.000 2.081 128 R HA -0.054 4.288 4.340 0.004 0.000 0.235 128 R C 0.767 177.101 176.300 0.056 0.000 1.131 128 R CA 0.960 57.087 56.100 0.045 0.000 0.960 128 R CB -0.096 30.223 30.300 0.031 0.000 0.856 128 R HN 0.047 nan 8.270 nan 0.000 0.436 129 L N 0.000 121.273 121.223 0.084 0.000 2.949 129 L HA 0.000 4.342 4.340 0.004 0.000 0.249 129 L CA 0.000 54.894 54.840 0.090 0.000 0.813 129 L CB 0.000 42.108 42.059 0.081 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502