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_A DATA FIRST_RESID 1 DATA SEQUENCE MKKLQIAVGI IRNENNEIFI TRRXXXXXXX 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 0.000 176.341 176.300 0.069 0.000 1.140 1 M CA 0.000 55.336 55.300 0.060 0.000 0.988 1 M CB 0.000 32.628 32.600 0.046 0.000 1.302 2 K N 2.733 123.183 120.400 0.083 0.000 2.238 2 K HA 0.735 4.844 4.320 -0.351 0.000 0.239 2 K C -0.819 175.848 176.600 0.112 0.000 0.987 2 K CA -1.071 55.267 56.287 0.085 0.000 0.857 2 K CB 2.402 34.943 32.500 0.069 0.000 1.154 2 K HN 0.563 nan 8.250 nan 0.000 0.439 3 K N 1.369 121.831 120.400 0.103 0.000 2.164 3 K HA 0.451 4.560 4.320 -0.351 0.000 0.258 3 K C -1.205 175.435 176.600 0.067 0.000 0.951 3 K CA -0.920 55.427 56.287 0.099 0.000 0.844 3 K CB 1.273 33.843 32.500 0.117 0.000 1.099 3 K HN 0.193 nan 8.250 nan 0.000 0.435 4 L N 2.409 123.658 121.223 0.044 0.000 2.404 4 L HA 0.296 4.425 4.340 -0.351 0.000 0.272 4 L C -1.464 175.435 176.870 0.048 0.000 0.980 4 L CA -0.050 54.820 54.840 0.050 0.000 0.836 4 L CB 1.713 43.808 42.059 0.059 0.000 1.238 4 L HN 0.589 nan 8.230 nan 0.000 0.408 5 Q N 5.405 125.253 119.800 0.081 0.000 2.365 5 Q HA 0.695 4.825 4.340 -0.351 0.000 0.269 5 Q C -1.300 174.779 176.000 0.131 0.000 1.061 5 Q CA -0.722 55.172 55.803 0.152 0.000 0.816 5 Q CB 3.146 32.037 28.738 0.254 0.000 1.325 5 Q HN 0.628 nan 8.270 nan 0.000 0.446 6 I N 1.135 121.810 120.570 0.175 0.000 2.498 6 I HA 0.572 4.531 4.170 -0.351 0.000 0.290 6 I C -0.789 175.414 176.117 0.143 0.000 1.032 6 I CA -0.888 60.473 61.300 0.101 0.000 1.073 6 I CB 2.049 40.074 38.000 0.041 0.000 1.251 6 I HN 0.613 nan 8.210 nan 0.000 0.426 7 A N 6.349 129.222 122.820 0.087 0.000 2.292 7 A HA 0.806 4.915 4.320 -0.351 0.000 0.319 7 A C -0.732 176.889 177.584 0.062 0.000 1.206 7 A CA -0.451 51.680 52.037 0.157 0.000 0.835 7 A CB 0.949 20.017 19.000 0.113 0.000 1.164 7 A HN 0.439 nan 8.150 nan 0.000 0.505 8 V N 1.765 121.705 119.914 0.044 0.000 2.540 8 V HA 0.700 4.609 4.120 -0.351 0.000 0.302 8 V C 0.659 176.806 176.094 0.089 0.000 1.035 8 V CA -0.299 61.970 62.300 -0.051 0.000 0.873 8 V CB 1.918 33.490 31.823 -0.419 0.000 0.992 8 V HN 1.126 nan 8.190 nan 0.000 0.428 9 G N 4.182 113.016 108.800 0.058 0.000 2.370 9 G HA2 0.686 4.435 3.960 -0.351 0.000 0.317 9 G HA3 0.686 4.435 3.960 -0.351 0.000 0.317 9 G C -0.704 174.187 174.900 -0.015 0.000 1.162 9 G CA -0.459 44.661 45.100 0.033 0.000 0.922 9 G HN 0.657 nan 8.290 nan 0.000 0.454 10 I N 3.515 124.041 120.570 -0.075 0.000 2.307 10 I HA 0.248 4.207 4.170 -0.351 0.000 0.287 10 I C -0.171 175.928 176.117 -0.029 0.000 1.054 10 I CA -0.369 60.821 61.300 -0.184 0.000 1.218 10 I CB 1.128 38.889 38.000 -0.398 0.000 1.398 10 I HN 0.254 nan 8.210 nan 0.000 0.475 11 I N 6.731 127.309 120.570 0.014 0.000 2.301 11 I HA 0.342 4.301 4.170 -0.351 0.000 0.292 11 I C 0.344 176.588 176.117 0.213 0.000 1.046 11 I CA -0.260 61.028 61.300 -0.021 0.000 1.282 11 I CB 0.537 38.357 38.000 -0.299 0.000 1.409 11 I HN 0.509 nan 8.210 nan 0.000 0.484 12 R N 5.989 126.694 120.500 0.341 0.000 2.437 12 R HA 0.352 4.482 4.340 -0.351 0.000 0.310 12 R C -0.712 175.926 176.300 0.564 0.000 0.955 12 R CA -0.619 55.735 56.100 0.424 0.000 0.851 12 R CB 1.456 31.903 30.300 0.246 0.000 1.161 12 R HN 0.769 nan 8.270 nan 0.000 0.446 13 N N 1.961 120.961 118.700 0.500 0.000 2.495 13 N HA 0.034 4.564 4.740 -0.351 0.000 0.294 13 N C 0.200 175.788 175.510 0.129 0.000 1.276 13 N CA -0.344 52.889 53.050 0.304 0.000 0.973 13 N CB 0.313 38.769 38.487 -0.052 0.000 1.143 13 N HN 0.390 nan 8.380 nan 0.000 0.589 14 E N -1.140 119.074 120.200 0.023 0.000 2.338 14 E HA -0.025 4.115 4.350 -0.351 0.000 0.197 14 E C 0.163 176.768 176.600 0.008 0.000 1.007 14 E CA 0.893 57.296 56.400 0.006 0.000 0.849 14 E CB -0.529 29.149 29.700 -0.036 0.000 0.774 14 E HN 0.601 nan 8.360 nan 0.000 0.506 15 N N 0.647 119.343 118.700 -0.006 0.000 2.268 15 N HA 0.048 4.577 4.740 -0.351 0.000 0.204 15 N C -0.360 175.178 175.510 0.046 0.000 1.124 15 N CA -0.152 52.900 53.050 0.003 0.000 0.838 15 N CB 0.164 38.632 38.487 -0.031 0.000 0.994 15 N HN 0.007 nan 8.380 nan 0.000 0.489 16 N N 1.562 120.309 118.700 0.078 0.000 2.754 16 N HA -0.167 4.363 4.740 -0.351 0.000 0.248 16 N C -1.386 174.213 175.510 0.149 0.000 1.093 16 N CA 0.851 53.966 53.050 0.109 0.000 0.699 16 N CB -0.841 37.696 38.487 0.082 0.000 1.016 16 N HN 0.457 nan 8.380 nan 0.000 0.552 17 E N -0.044 120.276 120.200 0.200 0.000 2.207 17 E HA 0.568 4.708 4.350 -0.351 0.000 0.270 17 E C 0.002 176.910 176.600 0.512 0.000 0.927 17 E CA -0.752 55.837 56.400 0.315 0.000 0.799 17 E CB 1.674 31.558 29.700 0.306 0.000 1.172 17 E HN 0.194 nan 8.360 nan 0.000 0.404 18 I N 2.001 122.856 120.570 0.474 0.000 2.562 18 I HA 0.272 4.231 4.170 -0.351 0.000 0.301 18 I C -0.705 175.579 176.117 0.278 0.000 1.003 18 I CA -0.950 60.607 61.300 0.427 0.000 1.127 18 I CB 1.211 39.403 38.000 0.320 0.000 1.304 18 I HN 0.459 nan 8.210 nan 0.000 0.446 19 F N 6.811 126.646 119.950 -0.191 0.000 2.421 19 F HA 0.400 4.716 4.527 -0.353 0.000 0.358 19 F C -0.344 175.324 175.800 -0.220 0.000 1.115 19 F CA -0.276 57.350 58.000 -0.624 0.000 1.160 19 F CB 0.286 38.663 39.000 -1.037 0.000 1.123 19 F HN 0.093 nan 8.300 nan 0.000 0.508 20 I N 5.151 125.326 120.570 -0.658 0.000 2.493 20 I HA 0.319 4.278 4.170 -0.351 0.000 0.298 20 I C 0.168 175.903 176.117 -0.636 0.000 0.998 20 I CA -0.435 60.600 61.300 -0.441 0.000 1.137 20 I CB 1.736 39.563 38.000 -0.289 0.000 1.310 20 I HN 0.569 nan 8.210 nan 0.000 0.445 21 T N 4.034 118.347 114.554 -0.403 0.000 2.950 21 T HA 0.732 4.871 4.350 -0.351 0.000 0.288 21 T C 0.016 174.546 174.700 -0.283 0.000 1.035 21 T CA -0.943 60.958 62.100 -0.332 0.000 1.028 21 T CB 2.440 71.200 68.868 -0.179 0.000 1.109 21 T HN 0.501 nan 8.240 nan 0.000 0.514 22 R N 0.017 120.381 120.500 -0.227 0.000 2.902 22 R HA 0.619 4.748 4.340 -0.351 0.000 0.258 22 R C 0.165 176.377 176.300 -0.148 0.000 1.071 22 R CA -1.212 54.766 56.100 -0.204 0.000 1.024 22 R CB 1.166 31.355 30.300 -0.186 0.000 1.184 22 R HN 0.491 nan 8.270 nan 0.000 0.492 32 K N 0.644 120.955 120.400 -0.147 0.000 2.319 32 K HA 0.275 4.384 4.320 -0.351 0.000 0.265 32 K C -0.639 175.780 176.600 -0.302 0.000 1.000 32 K CA -0.299 55.868 56.287 -0.201 0.000 0.943 32 K CB 0.413 32.828 32.500 -0.143 0.000 0.950 32 K HN 0.199 nan 8.250 nan 0.000 0.485 33 L N 2.149 123.063 121.223 -0.516 0.000 2.379 33 L HA 0.296 4.425 4.340 -0.351 0.000 0.269 33 L C 0.165 176.610 176.870 -0.709 0.000 1.084 33 L CA 0.283 54.672 54.840 -0.751 0.000 0.802 33 L CB 0.838 42.151 42.059 -1.243 0.000 1.175 33 L HN 0.784 nan 8.230 nan 0.000 0.448 34 E N 0.081 119.990 120.200 -0.486 0.000 2.429 34 E HA 0.486 4.626 4.350 -0.351 0.000 0.280 34 E C -1.566 174.918 176.600 -0.194 0.000 1.068 34 E CA -0.830 55.439 56.400 -0.218 0.000 0.837 34 E CB 0.871 30.535 29.700 -0.059 0.000 1.357 34 E HN 0.070 nan 8.360 nan 0.000 0.455 35 F N 0.377 120.440 119.950 0.188 0.000 2.377 35 F HA 0.445 4.761 4.527 -0.351 0.000 0.328 35 F C -1.939 173.891 175.800 0.051 0.000 1.094 35 F CA -2.165 55.912 58.000 0.129 0.000 1.093 35 F CB 0.436 39.548 39.000 0.187 0.000 1.214 35 F HN 0.245 nan 8.300 nan 0.000 0.518 36 P HA 0.444 nan 4.420 nan 0.000 0.269 36 P C -0.269 177.073 177.300 0.071 0.000 1.215 36 P CA -0.055 63.098 63.100 0.088 0.000 0.780 36 P CB 0.765 32.494 31.700 0.049 0.000 0.898 37 G N -0.779 108.029 108.800 0.014 0.000 2.352 37 G HA2 0.519 4.268 3.960 -0.351 0.000 0.302 37 G HA3 0.519 4.268 3.960 -0.351 0.000 0.302 37 G C -1.131 173.760 174.900 -0.015 0.000 1.370 37 G CA -0.007 45.092 45.100 -0.003 0.000 0.918 37 G HN 0.793 nan 8.290 nan 0.000 0.610 38 G N -1.003 107.786 108.800 -0.019 0.000 2.428 38 G HA2 0.631 4.380 3.960 -0.351 0.000 0.304 38 G HA3 0.631 4.380 3.960 -0.351 0.000 0.304 38 G C -0.969 173.924 174.900 -0.011 0.000 1.303 38 G CA -0.160 44.928 45.100 -0.019 0.000 0.825 38 G HN 0.792 nan 8.290 nan 0.000 0.484 39 K N 0.115 120.509 120.400 -0.010 0.000 2.448 39 K HA 0.306 4.415 4.320 -0.351 0.000 0.278 39 K C -0.055 176.536 176.600 -0.016 0.000 1.009 39 K CA -0.170 56.116 56.287 -0.002 0.000 0.995 39 K CB 0.215 32.715 32.500 -0.000 0.000 0.917 39 K HN 0.297 nan 8.250 nan 0.000 0.481 40 I N 5.141 125.704 120.570 -0.011 0.000 2.337 40 I HA 0.055 4.014 4.170 -0.351 0.000 0.291 40 I C 0.563 176.666 176.117 -0.024 0.000 1.046 40 I CA -0.419 60.858 61.300 -0.038 0.000 1.324 40 I CB 0.924 38.888 38.000 -0.059 0.000 1.409 40 I HN 0.588 nan 8.210 nan 0.000 0.494 41 E N 6.039 126.220 120.200 -0.032 0.000 2.345 41 E HA 0.320 4.460 4.350 -0.351 0.000 0.259 41 E C -0.053 176.536 176.600 -0.018 0.000 1.117 41 E CA -0.711 55.676 56.400 -0.021 0.000 0.913 41 E CB 0.885 30.570 29.700 -0.025 0.000 1.057 41 E HN 0.494 nan 8.360 nan 0.000 0.432 42 M N 0.457 120.051 119.600 -0.009 0.000 2.261 42 M HA -0.024 4.245 4.480 -0.351 0.000 0.350 42 M C 1.096 177.390 176.300 -0.011 0.000 1.343 42 M CA 1.527 56.825 55.300 -0.004 0.000 1.003 42 M CB -0.091 32.509 32.600 0.001 0.000 1.848 42 M HN 0.879 nan 8.290 nan 0.000 0.456 43 G N 2.542 111.336 108.800 -0.010 0.000 2.179 43 G HA2 -0.217 3.532 3.960 -0.351 0.000 0.260 43 G HA3 -0.217 3.532 3.960 -0.351 0.000 0.260 43 G C -0.135 174.749 174.900 -0.027 0.000 0.977 43 G CA 0.077 45.169 45.100 -0.015 0.000 0.641 43 G HN 0.701 nan 8.290 nan 0.000 0.533 44 E N 0.881 121.057 120.200 -0.039 0.000 2.222 44 E HA 0.543 4.682 4.350 -0.351 0.000 0.272 44 E C 0.651 177.202 176.600 -0.081 0.000 0.982 44 E CA -0.046 56.318 56.400 -0.061 0.000 0.842 44 E CB 1.214 30.870 29.700 -0.073 0.000 1.144 44 E HN 0.361 nan 8.360 nan 0.000 0.397 45 T N -1.237 113.258 114.554 -0.099 0.000 2.902 45 T HA 0.211 4.351 4.350 -0.351 0.000 0.280 45 T C -2.048 172.525 174.700 -0.211 0.000 0.992 45 T CA -1.886 60.134 62.100 -0.132 0.000 1.015 45 T CB 1.278 70.087 68.868 -0.099 0.000 1.044 45 T HN 0.067 nan 8.240 nan 0.000 0.520 46 P HA -0.064 nan 4.420 nan 0.000 0.216 46 P C 1.194 178.324 177.300 -0.284 0.000 1.150 46 P CA 1.042 63.881 63.100 -0.435 0.000 0.837 46 P CB 0.065 31.211 31.700 -0.922 0.000 0.786 47 E N -0.610 119.409 120.200 -0.302 0.000 2.072 47 E HA -0.179 3.960 4.350 -0.351 0.000 0.191 47 E C 2.167 178.583 176.600 -0.306 0.000 0.985 47 E CA 1.117 57.264 56.400 -0.421 0.000 0.801 47 E CB -0.654 28.925 29.700 -0.200 0.000 0.750 47 E HN 0.369 nan 8.360 nan 0.000 0.452 48 Q N -0.074 119.608 119.800 -0.197 0.000 2.124 48 Q HA -0.091 4.039 4.340 -0.351 0.000 0.202 48 Q C 2.211 178.101 176.000 -0.182 0.000 0.977 48 Q CA 1.280 56.990 55.803 -0.155 0.000 0.850 48 Q CB -0.161 28.514 28.738 -0.105 0.000 0.901 48 Q HN 0.298 nan 8.270 nan 0.000 0.429 49 A N 0.314 123.018 122.820 -0.193 0.000 1.898 49 A HA -0.120 3.989 4.320 -0.351 0.000 0.216 49 A C 2.227 179.691 177.584 -0.200 0.000 1.181 49 A CA 1.218 53.156 52.037 -0.165 0.000 0.620 49 A CB -0.775 18.142 19.000 -0.137 0.000 0.819 49 A HN 0.274 nan 8.150 nan 0.000 0.442 50 V N -0.343 119.389 119.914 -0.303 0.000 2.515 50 V HA -0.163 3.746 4.120 -0.351 0.000 0.250 50 V C 2.412 178.269 176.094 -0.395 0.000 1.058 50 V CA 2.136 64.220 62.300 -0.360 0.000 1.064 50 V CB -0.239 31.207 31.823 -0.628 0.000 0.675 50 V HN 0.323 nan 8.190 nan 0.000 0.461 51 V N 0.371 120.032 119.914 -0.422 0.000 2.307 51 V HA -0.231 3.679 4.120 -0.351 0.000 0.245 51 V C 2.587 178.559 176.094 -0.204 0.000 1.045 51 V CA 2.561 64.663 62.300 -0.329 0.000 1.024 51 V CB -0.819 30.857 31.823 -0.245 0.000 0.651 51 V HN 0.577 nan 8.190 nan 0.000 0.449 52 R N -0.094 120.306 120.500 -0.168 0.000 2.073 52 R HA -0.168 3.962 4.340 -0.351 0.000 0.234 52 R C 2.340 178.569 176.300 -0.119 0.000 1.134 52 R CA 1.703 57.731 56.100 -0.120 0.000 0.952 52 R CB -0.214 30.026 30.300 -0.099 0.000 0.850 52 R HN 0.474 nan 8.270 nan 0.000 0.433 53 E N 0.682 120.806 120.200 -0.127 0.000 2.110 53 E HA -0.186 3.953 4.350 -0.351 0.000 0.193 53 E C 2.090 178.613 176.600 -0.129 0.000 0.988 53 E CA 1.022 57.354 56.400 -0.112 0.000 0.804 53 E CB -0.085 29.558 29.700 -0.095 0.000 0.745 53 E HN 0.450 nan 8.360 nan 0.000 0.458 54 L N 0.558 121.686 121.223 -0.158 0.000 2.156 54 L HA -0.167 3.963 4.340 -0.351 0.000 0.208 54 L C 2.521 179.290 176.870 -0.168 0.000 1.095 54 L CA 0.928 55.662 54.840 -0.177 0.000 0.770 54 L CB -0.339 41.589 42.059 -0.219 0.000 0.914 54 L HN 0.123 nan 8.230 nan 0.000 0.439 55 Q N -0.092 119.625 119.800 -0.137 0.000 2.119 55 Q HA -0.203 3.926 4.340 -0.351 0.000 0.201 55 Q C 1.984 177.918 176.000 -0.110 0.000 0.972 55 Q CA 1.374 57.117 55.803 -0.100 0.000 0.847 55 Q CB 0.012 28.709 28.738 -0.069 0.000 0.903 55 Q HN 0.563 nan 8.270 nan 0.000 0.433 56 E N 0.696 120.826 120.200 -0.118 0.000 2.046 56 E HA -0.146 3.994 4.350 -0.351 0.000 0.190 56 E C 1.848 178.342 176.600 -0.177 0.000 0.982 56 E CA 0.908 57.234 56.400 -0.123 0.000 0.800 56 E CB 0.118 29.759 29.700 -0.099 0.000 0.756 56 E HN 0.377 nan 8.360 nan 0.000 0.449 57 E N 0.277 120.369 120.200 -0.180 0.000 2.086 57 E HA -0.082 4.057 4.350 -0.351 0.000 0.190 57 E C 1.877 178.298 176.600 -0.299 0.000 0.975 57 E CA 1.394 57.671 56.400 -0.206 0.000 0.813 57 E CB 0.462 30.081 29.700 -0.135 0.000 0.768 57 E HN 0.216 nan 8.360 nan 0.000 0.457 58 V N -3.701 116.029 119.914 -0.307 0.000 3.346 58 V HA 0.497 4.406 4.120 -0.351 0.000 0.309 58 V C 0.942 176.809 176.094 -0.378 0.000 1.457 58 V CA 0.153 62.207 62.300 -0.410 0.000 1.069 58 V CB 0.285 31.860 31.823 -0.413 0.000 0.944 58 V HN 0.251 nan 8.190 nan 0.000 0.449 59 G N 1.966 110.614 108.800 -0.254 0.000 2.198 59 G HA2 -0.247 3.503 3.960 -0.351 0.000 0.257 59 G HA3 -0.247 3.503 3.960 -0.351 0.000 0.257 59 G C -0.069 174.857 174.900 0.043 0.000 1.042 59 G CA 0.796 45.888 45.100 -0.013 0.000 0.791 59 G HN 1.488 nan 8.290 nan 0.000 0.502 60 I N -3.730 116.804 120.570 -0.061 0.000 2.892 60 I HA 0.874 4.834 4.170 -0.351 0.000 0.306 60 I C -0.301 175.811 176.117 -0.008 0.000 1.078 60 I CA -1.212 60.084 61.300 -0.007 0.000 1.032 60 I CB 2.429 40.333 38.000 -0.160 0.000 1.229 60 I HN -0.084 nan 8.210 nan 0.000 0.435 61 T N 4.301 118.905 114.554 0.083 0.000 2.842 61 T HA 0.440 4.579 4.350 -0.351 0.000 0.308 61 T C -2.573 172.197 174.700 0.117 0.000 1.041 61 T CA -1.073 61.059 62.100 0.052 0.000 0.964 61 T CB 1.098 70.006 68.868 0.066 0.000 0.972 61 T HN 0.443 nan 8.240 nan 0.000 0.460 62 P HA 0.186 nan 4.420 nan 0.000 0.266 62 P C 0.309 177.757 177.300 0.247 0.000 1.195 62 P CA 0.161 63.307 63.100 0.076 0.000 0.768 62 P CB 0.868 32.329 31.700 -0.399 0.000 0.838 63 Q N 0.567 120.597 119.800 0.383 0.000 2.532 63 Q HA 0.071 4.200 4.340 -0.351 0.000 0.247 63 Q C -0.016 176.215 176.000 0.385 0.000 0.872 63 Q CA 0.316 56.318 55.803 0.332 0.000 0.963 63 Q CB 0.368 29.233 28.738 0.212 0.000 1.159 63 Q HN 0.509 nan 8.270 nan 0.000 0.598 64 H N 0.257 119.520 119.070 0.322 0.000 2.727 64 H HA 0.447 4.795 4.556 -0.346 0.000 0.330 64 H C -1.575 173.979 175.328 0.376 0.000 0.986 64 H CA -1.032 55.134 56.048 0.197 0.000 1.251 64 H CB 0.405 30.240 29.762 0.122 0.000 1.493 64 H HN 0.015 nan 8.280 nan 0.000 0.515 65 F N 1.844 121.654 119.950 -0.234 0.000 2.654 65 F HA 0.680 5.144 4.527 -0.106 0.000 0.308 65 F C -1.319 174.484 175.800 0.005 0.000 1.108 65 F CA -0.973 56.982 58.000 -0.075 0.000 0.957 65 F CB 0.927 39.951 39.000 0.040 0.000 1.309 65 F HN 0.463 nan 8.300 nan 0.000 0.446 66 S N 1.644 117.530 115.700 0.311 0.000 2.632 66 S HA 0.754 5.013 4.470 -0.351 0.000 0.289 66 S C -1.449 173.461 174.600 0.516 0.000 1.115 66 S CA -0.906 57.490 58.200 0.328 0.000 0.889 66 S CB 1.941 65.224 63.200 0.138 0.000 1.116 66 S HN 1.048 nan 8.310 nan 0.000 0.486 67 L N 2.410 123.797 121.223 0.273 0.000 2.369 67 L HA 0.400 4.529 4.340 -0.351 0.000 0.279 67 L C 0.269 177.159 176.870 0.033 0.000 1.108 67 L CA -0.245 54.515 54.840 -0.134 0.000 0.852 67 L CB -0.204 41.672 42.059 -0.304 0.000 1.169 67 L HN 0.841 nan 8.230 nan 0.000 0.452 68 F N 2.960 122.859 119.950 -0.084 0.000 2.262 68 F HA 0.261 4.578 4.527 -0.349 0.000 0.292 68 F C 0.686 176.425 175.800 -0.101 0.000 1.081 68 F CA 0.504 58.473 58.000 -0.050 0.000 1.355 68 F CB 0.429 39.420 39.000 -0.016 0.000 1.069 68 F HN 0.646 nan 8.300 nan 0.000 0.506 69 E N 0.210 120.364 120.200 -0.076 0.000 2.388 69 E HA 0.268 4.407 4.350 -0.351 0.000 0.280 69 E C -1.708 174.845 176.600 -0.079 0.000 1.019 69 E CA -0.764 55.527 56.400 -0.183 0.000 0.806 69 E CB 1.366 30.911 29.700 -0.260 0.000 1.246 69 E HN 0.004 nan 8.360 nan 0.000 0.443 70 K N 4.263 124.548 120.400 -0.192 0.000 2.545 70 K HA 0.478 4.587 4.320 -0.351 0.000 0.252 70 K C -1.286 175.168 176.600 -0.243 0.000 0.948 70 K CA -0.546 55.561 56.287 -0.300 0.000 0.827 70 K CB 0.657 32.822 32.500 -0.558 0.000 1.128 70 K HN 0.551 nan 8.250 nan 0.000 0.429 71 L N 3.466 124.602 121.223 -0.145 0.000 2.334 71 L HA 0.504 4.633 4.340 -0.351 0.000 0.276 71 L C -0.107 176.576 176.870 -0.312 0.000 1.014 71 L CA -0.871 53.847 54.840 -0.203 0.000 0.815 71 L CB 1.766 43.802 42.059 -0.039 0.000 1.268 71 L HN 0.560 nan 8.230 nan 0.000 0.428 72 E N 2.223 122.148 120.200 -0.458 0.000 2.238 72 E HA 0.475 4.615 4.350 -0.351 0.000 0.267 72 E C -1.744 174.473 176.600 -0.638 0.000 0.887 72 E CA -0.695 55.479 56.400 -0.378 0.000 0.769 72 E CB 2.766 32.378 29.700 -0.147 0.000 1.187 72 E HN 0.343 nan 8.360 nan 0.000 0.416 73 Y N 0.425 120.589 120.300 -0.227 0.000 2.346 73 Y HA 0.232 4.569 4.550 -0.355 0.000 0.332 73 Y C -0.182 175.380 175.900 -0.563 0.000 0.985 73 Y CA -0.724 57.093 58.100 -0.470 0.000 1.112 73 Y CB 1.838 39.892 38.460 -0.677 0.000 1.170 73 Y HN 0.325 nan 8.280 nan 0.000 0.447 74 E N 4.223 124.223 120.200 -0.334 0.000 2.073 74 E HA 0.415 4.554 4.350 -0.351 0.000 0.269 74 E C -1.299 175.215 176.600 -0.143 0.000 0.917 74 E CA -0.453 55.845 56.400 -0.170 0.000 0.757 74 E CB 0.959 30.616 29.700 -0.071 0.000 1.111 74 E HN 0.304 nan 8.360 nan 0.000 0.410 75 F N 1.907 121.936 119.950 0.131 0.000 2.541 75 F HA 0.423 4.738 4.527 -0.353 0.000 0.331 75 F C -2.046 173.794 175.800 0.066 0.000 1.057 75 F CA -3.146 54.906 58.000 0.088 0.000 0.975 75 F CB 0.234 39.281 39.000 0.078 0.000 1.246 75 F HN 0.206 nan 8.300 nan 0.000 0.484 76 P HA 0.117 nan 4.420 nan 0.000 0.262 76 P C -0.372 177.011 177.300 0.137 0.000 1.199 76 P CA 0.830 64.017 63.100 0.146 0.000 0.763 76 P CB 0.263 32.023 31.700 0.099 0.000 0.790 77 D N 0.954 121.418 120.400 0.106 0.000 2.978 77 D HA -0.169 4.261 4.640 -0.351 0.000 0.205 77 D C -0.038 176.333 176.300 0.118 0.000 1.093 77 D CA 1.428 55.484 54.000 0.093 0.000 1.006 77 D CB -0.567 40.278 40.800 0.074 0.000 1.116 77 D HN 0.376 nan 8.370 nan 0.000 0.419 78 R N -0.202 120.398 120.500 0.167 0.000 2.533 78 R HA 0.414 4.543 4.340 -0.351 0.000 0.288 78 R C -1.066 175.356 176.300 0.203 0.000 1.039 78 R CA -0.654 55.560 56.100 0.189 0.000 0.909 78 R CB 1.410 31.845 30.300 0.226 0.000 1.195 78 R HN 0.143 nan 8.270 nan 0.000 0.438 79 H N 3.153 122.253 119.070 0.049 0.000 2.551 79 H HA 0.528 4.876 4.556 -0.347 0.000 0.321 79 H C -0.634 174.706 175.328 0.021 0.000 1.028 79 H CA -0.436 55.608 56.048 -0.006 0.000 1.215 79 H CB 0.509 30.270 29.762 -0.002 0.000 1.414 79 H HN 0.517 nan 8.280 nan 0.000 0.480 80 I N 4.847 125.281 120.570 -0.226 0.000 2.404 80 I HA 0.285 4.245 4.170 -0.351 0.000 0.293 80 I C -0.282 175.690 176.117 -0.242 0.000 0.992 80 I CA -0.499 60.704 61.300 -0.160 0.000 1.149 80 I CB 2.004 40.021 38.000 0.027 0.000 1.315 80 I HN 0.555 nan 8.210 nan 0.000 0.446 81 T N 6.798 121.246 114.554 -0.176 0.000 2.841 81 T HA 0.540 4.680 4.350 -0.351 0.000 0.285 81 T C -0.631 174.062 174.700 -0.011 0.000 0.991 81 T CA -0.467 61.529 62.100 -0.174 0.000 0.966 81 T CB 1.492 70.218 68.868 -0.237 0.000 0.962 81 T HN 0.090 nan 8.240 nan 0.000 0.438 82 L N 3.354 124.553 121.223 -0.040 0.000 2.287 82 L HA 0.544 4.673 4.340 -0.351 0.000 0.287 82 L C -1.207 175.579 176.870 -0.141 0.000 1.022 82 L CA -0.494 54.339 54.840 -0.011 0.000 0.814 82 L CB 0.803 42.921 42.059 0.098 0.000 1.217 82 L HN 0.664 nan 8.230 nan 0.000 0.420 83 W N 4.606 125.775 121.300 -0.219 0.000 2.294 83 W HA 0.480 4.931 4.660 -0.349 0.000 0.314 83 W C -0.701 175.561 176.519 -0.428 0.000 1.044 83 W CA -0.428 56.755 57.345 -0.272 0.000 1.284 83 W CB 0.510 29.880 29.460 -0.149 0.000 1.231 83 W HN 0.226 nan 8.180 nan 0.000 0.419 84 F N 2.748 122.620 119.950 -0.130 0.000 2.391 84 F HA 0.381 4.703 4.527 -0.342 0.000 0.359 84 F C -0.186 175.528 175.800 -0.143 0.000 1.122 84 F CA -0.819 57.139 58.000 -0.069 0.000 1.120 84 F CB 0.567 39.565 39.000 -0.003 0.000 1.142 84 F HN 0.158 nan 8.300 nan 0.000 0.483 85 W N 5.213 126.652 121.300 0.231 0.000 2.520 85 W HA 0.570 5.051 4.660 -0.298 0.000 0.323 85 W C -0.966 175.625 176.519 0.119 0.000 1.062 85 W CA -0.983 56.494 57.345 0.220 0.000 1.215 85 W CB 1.205 30.770 29.460 0.176 0.000 1.340 85 W HN 0.163 nan 8.180 nan 0.000 0.516 86 L N 4.678 126.127 121.223 0.377 0.000 2.261 86 L HA 0.505 4.635 4.340 -0.351 0.000 0.289 86 L C -0.671 176.365 176.870 0.277 0.000 1.059 86 L CA -0.482 54.462 54.840 0.173 0.000 0.816 86 L CB 0.434 42.555 42.059 0.104 0.000 1.191 86 L HN 0.220 nan 8.230 nan 0.000 0.431 87 V N 6.115 126.166 119.914 0.229 0.000 2.348 87 V HA 0.310 4.220 4.120 -0.351 0.000 0.270 87 V C 0.706 177.064 176.094 0.439 0.000 1.037 87 V CA -0.258 62.228 62.300 0.309 0.000 0.872 87 V CB 0.856 32.767 31.823 0.148 0.000 1.002 87 V HN 0.843 nan 8.190 nan 0.000 0.464 88 E N 3.866 124.353 120.200 0.479 0.000 2.473 88 E HA 0.174 4.314 4.350 -0.351 0.000 0.204 88 E C 0.579 177.393 176.600 0.357 0.000 0.994 88 E CA -0.075 56.604 56.400 0.466 0.000 0.945 88 E CB 0.764 30.680 29.700 0.360 0.000 0.990 88 E HN 0.741 nan 8.360 nan 0.000 0.493 89 R N 0.376 121.113 120.500 0.396 0.000 2.584 89 R HA 0.481 4.610 4.340 -0.351 0.000 0.276 89 R C -1.893 174.566 176.300 0.264 0.000 1.046 89 R CA -0.921 55.201 56.100 0.036 0.000 0.906 89 R CB 0.874 31.187 30.300 0.021 0.000 1.215 89 R HN 0.010 nan 8.270 nan 0.000 0.449 90 W N 0.494 121.861 121.300 0.112 0.000 3.005 90 W HA 0.501 4.971 4.660 -0.316 0.000 0.343 90 W C -1.606 174.951 176.519 0.063 0.000 1.243 90 W CA -1.069 56.327 57.345 0.085 0.000 1.186 90 W CB 0.861 30.360 29.460 0.066 0.000 1.453 90 W HN 0.748 nan 8.180 nan 0.000 0.575 91 E N 1.365 121.741 120.200 0.294 0.000 2.191 91 E HA 0.547 4.687 4.350 -0.351 0.000 0.278 91 E C 0.356 177.143 176.600 0.311 0.000 0.972 91 E CA 0.074 56.585 56.400 0.186 0.000 0.804 91 E CB 1.188 30.960 29.700 0.120 0.000 1.110 91 E HN 1.230 nan 8.360 nan 0.000 0.394 92 G N 2.867 111.821 108.800 0.256 0.000 2.566 92 G HA2 -0.145 3.605 3.960 -0.351 0.000 0.599 92 G HA3 -0.145 3.605 3.960 -0.351 0.000 0.599 92 G C -1.123 173.999 174.900 0.369 0.000 1.292 92 G CA -0.344 44.912 45.100 0.261 0.000 0.922 92 G HN 0.597 nan 8.290 nan 0.000 0.514 93 E N 0.264 120.630 120.200 0.276 0.000 2.218 93 E HA 0.680 4.820 4.350 -0.351 0.000 0.263 93 E C -2.526 174.191 176.600 0.194 0.000 0.879 93 E CA -1.924 54.649 56.400 0.289 0.000 0.762 93 E CB 1.885 31.706 29.700 0.202 0.000 1.166 93 E HN 0.372 nan 8.360 nan 0.000 0.415 94 P HA 0.157 nan 4.420 nan 0.000 0.268 94 P C -0.964 176.210 177.300 -0.210 0.000 1.204 94 P CA -0.021 62.774 63.100 -0.508 0.000 0.768 94 P CB 0.163 31.000 31.700 -1.437 0.000 0.842 95 W N 0.446 121.544 121.300 -0.337 0.000 2.988 95 W HA 0.516 4.970 4.660 -0.343 0.000 0.355 95 W C -0.637 175.915 176.519 0.056 0.000 1.233 95 W CA -1.427 55.903 57.345 -0.025 0.000 1.176 95 W CB 0.745 30.210 29.460 0.008 0.000 1.477 95 W HN 0.473 nan 8.180 nan 0.000 0.582 96 G N 2.147 111.031 108.800 0.140 0.000 3.213 96 G HA2 0.055 3.804 3.960 -0.351 0.000 0.263 96 G HA3 0.055 3.804 3.960 -0.351 0.000 0.263 96 G C 0.730 175.266 174.900 -0.606 0.000 0.829 96 G CA -0.296 44.722 45.100 -0.137 0.000 1.983 96 G HN 0.580 nan 8.290 nan 0.000 0.616 97 K N 0.647 120.304 120.400 -1.238 0.000 2.152 97 K HA -0.100 4.010 4.320 -0.351 0.000 0.206 97 K C 1.591 177.811 176.600 -0.633 0.000 1.048 97 K CA 1.137 56.511 56.287 -1.523 0.000 0.933 97 K CB 0.113 31.869 32.500 -1.240 0.000 0.721 97 K HN 0.465 nan 8.250 nan 0.000 0.447 98 E N -0.838 119.127 120.200 -0.391 0.000 2.403 98 E HA 0.070 4.209 4.350 -0.351 0.000 0.188 98 E C 0.301 176.813 176.600 -0.146 0.000 1.056 98 E CA 0.288 56.560 56.400 -0.214 0.000 0.892 98 E CB 0.578 30.181 29.700 -0.162 0.000 1.049 98 E HN 0.572 nan 8.360 nan 0.000 0.465 99 G N 2.517 111.225 108.800 -0.153 0.000 2.143 99 G HA2 -0.284 3.465 3.960 -0.351 0.000 0.248 99 G HA3 -0.284 3.465 3.960 -0.351 0.000 0.248 99 G C 0.224 175.091 174.900 -0.055 0.000 0.991 99 G CA 0.460 45.522 45.100 -0.063 0.000 0.689 99 G HN 0.335 nan 8.290 nan 0.000 0.522 100 Q N 0.117 119.867 119.800 -0.083 0.000 2.214 100 Q HA 0.683 4.812 4.340 -0.351 0.000 0.251 100 Q C -2.860 173.103 176.000 -0.062 0.000 0.936 100 Q CA -2.197 53.562 55.803 -0.074 0.000 0.894 100 Q CB 1.308 29.991 28.738 -0.091 0.000 1.252 100 Q HN 0.164 nan 8.270 nan 0.000 0.448 101 P HA 0.360 nan 4.420 nan 0.000 0.271 101 P C -0.761 176.450 177.300 -0.149 0.000 1.216 101 P CA 0.103 63.153 63.100 -0.084 0.000 0.776 101 P CB 0.663 32.305 31.700 -0.098 0.000 0.881 102 G N 1.070 109.772 108.800 -0.163 0.000 2.733 102 G HA2 0.666 4.416 3.960 -0.351 0.000 0.297 102 G HA3 0.666 4.416 3.960 -0.351 0.000 0.297 102 G C -1.675 172.952 174.900 -0.456 0.000 1.422 102 G CA -0.600 44.243 45.100 -0.429 0.000 0.942 102 G HN 0.583 nan 8.290 nan 0.000 0.510 103 E N -0.251 119.456 120.200 -0.821 0.000 2.409 103 E HA 0.316 4.455 4.350 -0.351 0.000 0.280 103 E C -1.862 174.463 176.600 -0.460 0.000 1.079 103 E CA -1.167 54.983 56.400 -0.418 0.000 0.840 103 E CB 1.155 30.767 29.700 -0.148 0.000 1.309 103 E HN 0.442 nan 8.360 nan 0.000 0.447 104 W N 1.725 123.021 121.300 -0.007 0.000 2.316 104 W HA 0.513 4.965 4.660 -0.347 0.000 0.311 104 W C 0.037 176.580 176.519 0.040 0.000 1.217 104 W CA -0.403 56.988 57.345 0.077 0.000 1.199 104 W CB 1.261 30.823 29.460 0.170 0.000 1.202 104 W HN 0.273 nan 8.180 nan 0.000 0.528 105 M N 3.166 122.938 119.600 0.286 0.000 2.327 105 M HA 0.261 4.531 4.480 -0.351 0.000 0.298 105 M C 0.020 176.448 176.300 0.213 0.000 1.065 105 M CA -0.916 54.499 55.300 0.191 0.000 0.916 105 M CB 2.085 34.754 32.600 0.115 0.000 1.630 105 M HN 0.432 nan 8.290 nan 0.000 0.442 106 S N 2.222 118.021 115.700 0.165 0.000 2.572 106 S HA 0.282 4.541 4.470 -0.351 0.000 0.279 106 S C 0.948 175.627 174.600 0.130 0.000 1.341 106 S CA -0.669 57.617 58.200 0.143 0.000 1.043 106 S CB 0.784 64.046 63.200 0.104 0.000 0.887 106 S HN 0.796 nan 8.310 nan 0.000 0.516 107 L N 2.449 123.745 121.223 0.121 0.000 2.017 107 L HA -0.118 4.012 4.340 -0.351 0.000 0.208 107 L C 2.615 179.532 176.870 0.079 0.000 1.073 107 L CA 1.081 55.981 54.840 0.100 0.000 0.745 107 L CB -0.796 41.314 42.059 0.085 0.000 0.894 107 L HN 0.669 nan 8.230 nan 0.000 0.432 108 V N 0.175 120.132 119.914 0.072 0.000 2.324 108 V HA -0.268 3.641 4.120 -0.351 0.000 0.250 108 V C 2.333 178.463 176.094 0.059 0.000 1.060 108 V CA 2.063 64.398 62.300 0.058 0.000 1.042 108 V CB -1.220 30.635 31.823 0.052 0.000 0.650 108 V HN 0.612 nan 8.190 nan 0.000 0.450 109 G N -0.927 107.915 108.800 0.069 0.000 2.985 109 G HA2 0.146 3.896 3.960 -0.351 0.000 0.209 109 G HA3 0.146 3.896 3.960 -0.351 0.000 0.209 109 G C 0.556 175.507 174.900 0.084 0.000 1.165 109 G CA -0.348 44.793 45.100 0.069 0.000 0.776 109 G HN 0.419 nan 8.290 nan 0.000 0.541 110 L N 1.280 122.561 121.223 0.096 0.000 2.455 110 L HA 0.153 4.282 4.340 -0.351 0.000 0.272 110 L C -0.093 176.842 176.870 0.108 0.000 1.174 110 L CA -0.354 54.562 54.840 0.128 0.000 0.869 110 L CB 0.663 42.777 42.059 0.091 0.000 1.130 110 L HN 0.059 nan 8.230 nan 0.000 0.474 111 N N 1.846 120.646 118.700 0.166 0.000 2.407 111 N HA 0.363 4.893 4.740 -0.351 0.000 0.277 111 N C 0.425 176.051 175.510 0.193 0.000 0.995 111 N CA -0.168 52.961 53.050 0.130 0.000 0.903 111 N CB 1.949 40.496 38.487 0.100 0.000 1.218 111 N HN 0.587 nan 8.380 nan 0.000 0.487 112 A N 2.863 125.743 122.820 0.100 0.000 2.024 112 A HA -0.145 3.964 4.320 -0.351 0.000 0.220 112 A C 1.302 178.986 177.584 0.167 0.000 1.164 112 A CA 1.427 53.520 52.037 0.094 0.000 0.643 112 A CB -0.292 18.724 19.000 0.027 0.000 0.806 112 A HN 0.793 nan 8.150 nan 0.000 0.451 113 D N 0.082 120.556 120.400 0.123 0.000 2.310 113 D HA -0.087 4.343 4.640 -0.351 0.000 0.212 113 D C 0.536 176.887 176.300 0.085 0.000 0.965 113 D CA 0.929 54.983 54.000 0.089 0.000 0.879 113 D CB -0.205 40.627 40.800 0.052 0.000 0.921 113 D HN 0.391 nan 8.370 nan 0.000 0.510 114 D N -0.656 119.820 120.400 0.127 0.000 2.348 114 D HA 0.026 4.456 4.640 -0.351 0.000 0.211 114 D C 0.261 176.463 176.300 -0.164 0.000 0.998 114 D CA 0.253 54.236 54.000 -0.028 0.000 0.873 114 D CB 0.215 40.961 40.800 -0.090 0.000 0.925 114 D HN 0.130 nan 8.370 nan 0.000 0.524 115 F N -0.076 119.833 119.950 -0.067 0.000 2.541 115 F HA 0.420 4.731 4.527 -0.359 0.000 0.331 115 F C -1.916 173.864 175.800 -0.033 0.000 1.057 115 F CA -2.828 55.124 58.000 -0.080 0.000 0.975 115 F CB 0.516 39.456 39.000 -0.100 0.000 1.246 115 F HN -0.399 nan 8.300 nan 0.000 0.484 116 P HA 0.058 nan 4.420 nan 0.000 0.268 116 P C -1.839 175.544 177.300 0.137 0.000 1.205 116 P CA -0.819 62.348 63.100 0.111 0.000 0.771 116 P CB 0.218 31.974 31.700 0.094 0.000 0.858 117 P HA -0.289 nan 4.420 nan 0.000 0.218 117 P C 0.992 178.363 177.300 0.118 0.000 1.146 117 P CA 1.798 64.955 63.100 0.096 0.000 0.820 117 P CB -0.282 31.462 31.700 0.074 0.000 0.778 118 A N 0.215 123.120 122.820 0.143 0.000 2.019 118 A HA -0.195 3.915 4.320 -0.351 0.000 0.219 118 A C 1.918 179.628 177.584 0.211 0.000 1.164 118 A CA 1.916 54.074 52.037 0.202 0.000 0.644 118 A CB -1.547 17.568 19.000 0.191 0.000 0.805 118 A HN 0.267 nan 8.150 nan 0.000 0.449 119 N N -0.569 118.245 118.700 0.190 0.000 2.467 119 N HA 0.015 4.544 4.740 -0.351 0.000 0.184 119 N C 1.438 176.949 175.510 0.001 0.000 1.106 119 N CA 0.680 53.810 53.050 0.134 0.000 0.892 119 N CB -0.098 38.511 38.487 0.204 0.000 0.969 119 N HN 0.713 nan 8.380 nan 0.000 0.454 120 E N 1.575 121.789 120.200 0.024 0.000 2.068 120 E HA -0.202 3.937 4.350 -0.351 0.000 0.207 120 E C -0.673 175.901 176.600 -0.043 0.000 1.032 120 E CA 1.624 58.020 56.400 -0.008 0.000 0.839 120 E CB -0.476 29.236 29.700 0.021 0.000 0.758 120 E HN 0.292 nan 8.360 nan 0.000 0.457 121 P HA -0.123 nan 4.420 nan 0.000 0.218 121 P C 1.546 178.776 177.300 -0.117 0.000 1.149 121 P CA 1.097 64.147 63.100 -0.084 0.000 0.817 121 P CB 0.025 31.668 31.700 -0.095 0.000 0.785 122 V N 0.583 120.389 119.914 -0.179 0.000 2.379 122 V HA -0.176 3.734 4.120 -0.351 0.000 0.245 122 V C 2.729 178.800 176.094 -0.039 0.000 1.044 122 V CA 1.297 63.487 62.300 -0.183 0.000 1.036 122 V CB -0.934 30.566 31.823 -0.538 0.000 0.664 122 V HN -0.025 nan 8.190 nan 0.000 0.453 123 I N 0.872 121.394 120.570 -0.081 0.000 2.179 123 I HA -0.212 3.747 4.170 -0.351 0.000 0.242 123 I C 2.761 178.861 176.117 -0.029 0.000 1.088 123 I CA 1.947 63.195 61.300 -0.086 0.000 1.357 123 I CB -1.653 36.231 38.000 -0.193 0.000 1.051 123 I HN 0.308 nan 8.210 nan 0.000 0.409 124 A N 0.863 123.666 122.820 -0.027 0.000 1.883 124 A HA -0.274 3.835 4.320 -0.351 0.000 0.217 124 A C 2.486 180.081 177.584 0.020 0.000 1.186 124 A CA 2.168 54.200 52.037 -0.008 0.000 0.624 124 A CB -0.650 18.338 19.000 -0.020 0.000 0.822 124 A HN 0.393 nan 8.150 nan 0.000 0.444 125 K N -1.145 119.274 120.400 0.032 0.000 2.057 125 K HA -0.105 4.005 4.320 -0.351 0.000 0.206 125 K C 1.909 178.648 176.600 0.232 0.000 1.050 125 K CA 1.321 57.655 56.287 0.078 0.000 0.935 125 K CB -0.243 32.247 32.500 -0.017 0.000 0.715 125 K HN 0.309 nan 8.250 nan 0.000 0.439 126 L N 1.780 123.149 121.223 0.244 0.000 2.005 126 L HA -0.090 4.039 4.340 -0.351 0.000 0.207 126 L C 1.159 178.072 176.870 0.072 0.000 1.072 126 L CA 1.713 56.626 54.840 0.121 0.000 0.744 126 L CB -0.422 41.602 42.059 -0.059 0.000 0.895 126 L HN -0.011 nan 8.230 nan 0.000 0.433 127 K N -0.261 120.169 120.400 0.050 0.000 2.449 127 K HA 0.009 4.119 4.320 -0.351 0.000 0.237 127 K C 0.926 177.554 176.600 0.047 0.000 1.265 127 K CA 0.209 56.521 56.287 0.042 0.000 1.193 127 K CB -0.106 32.409 32.500 0.025 0.000 1.515 127 K HN 0.280 nan 8.250 nan 0.000 0.259 128 R N 0.909 121.445 120.500 0.060 0.000 4.485 128 R HA 0.061 4.190 4.340 -0.351 0.000 0.062 128 R C -0.682 175.654 176.300 0.061 0.000 0.733 128 R CA -0.264 55.869 56.100 0.054 0.000 1.826 128 R CB 0.060 30.390 30.300 0.050 0.000 1.459 128 R HN 0.332 nan 8.270 nan 0.000 0.422 129 L N 0.000 121.273 121.223 0.084 0.000 2.949 129 L HA 0.000 4.129 4.340 -0.351 0.000 0.249 129 L CA 0.000 54.891 54.840 0.085 0.000 0.813 129 L CB 0.000 42.118 42.059 0.098 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502