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 1ie7_1_B DATA FIRST_RESID 5 DATA SEQUENCE NYIVPGEYRV AEGEIEINAG REKTTIRVSN TGDRPIQVGS HIHFVEVNKE DATA SEQUENCE LLFDRAEGIG RRLNIPSGTA ARFEPGEEME VELTELGGNR EVFGISDLTN DATA SEQUENCE GSVDNKELIL QRAKELGYKG VE 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.564 175.510 0.090 0.000 1.280 5 N CA 0.000 53.091 53.050 0.068 0.000 0.885 5 N CB 0.000 38.520 38.487 0.055 0.000 1.341 6 Y N 2.309 122.609 120.300 -0.001 0.000 2.810 6 Y HA 0.176 4.726 4.550 -0.000 0.000 0.332 6 Y C 0.245 176.143 175.900 -0.003 0.000 1.243 6 Y CA 0.667 58.765 58.100 -0.003 0.000 1.537 6 Y CB 0.294 38.752 38.460 -0.003 0.000 1.265 6 Y HN 0.441 nan 8.280 nan 0.000 0.572 7 I N 7.284 127.681 120.570 -0.289 0.000 2.312 7 I HA 0.172 4.342 4.170 -0.000 0.000 0.290 7 I C -0.881 175.158 176.117 -0.130 0.000 1.008 7 I CA -0.694 60.520 61.300 -0.144 0.000 1.226 7 I CB 0.967 38.875 38.000 -0.154 0.000 1.371 7 I HN 0.292 nan 8.210 nan 0.000 0.468 8 V N 9.185 129.136 119.914 0.061 0.000 2.348 8 V HA 0.247 4.367 4.120 -0.000 0.000 0.270 8 V C -2.058 174.037 176.094 0.003 0.000 1.037 8 V CA -1.757 60.589 62.300 0.076 0.000 0.872 8 V CB 1.035 32.928 31.823 0.117 0.000 1.002 8 V HN 0.571 nan 8.190 nan 0.000 0.464 9 P HA 0.158 nan 4.420 nan 0.000 0.262 9 P C 1.001 178.276 177.300 -0.041 0.000 1.182 9 P CA 1.123 64.204 63.100 -0.033 0.000 0.761 9 P CB 0.545 32.224 31.700 -0.034 0.000 0.795 10 G N 1.751 110.528 108.800 -0.039 0.000 2.166 10 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 10 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 10 G C 0.252 175.081 174.900 -0.118 0.000 0.986 10 G CA 0.431 45.496 45.100 -0.059 0.000 0.683 10 G HN 0.723 nan 8.290 nan 0.000 0.527 11 E N -0.372 119.778 120.200 -0.084 0.000 2.422 11 E HA 0.357 4.707 4.350 -0.000 0.000 0.260 11 E C -0.288 176.294 176.600 -0.030 0.000 1.108 11 E CA -0.475 55.860 56.400 -0.108 0.000 0.943 11 E CB 0.583 30.273 29.700 -0.017 0.000 0.961 11 E HN 0.276 nan 8.360 nan 0.000 0.443 12 Y N 0.379 120.689 120.300 0.017 0.000 2.354 12 Y HA 0.308 4.858 4.550 -0.000 0.000 0.322 12 Y C 0.507 176.415 175.900 0.014 0.000 1.253 12 Y CA -1.098 57.010 58.100 0.013 0.000 1.272 12 Y CB 1.224 39.690 38.460 0.011 0.000 1.255 12 Y HN 0.568 nan 8.280 nan 0.000 0.500 13 R N 2.141 122.756 120.500 0.191 0.000 2.547 13 R HA 0.516 4.856 4.340 -0.000 0.000 0.280 13 R C -1.631 174.703 176.300 0.057 0.000 1.630 13 R CA -0.466 55.694 56.100 0.099 0.000 1.470 13 R CB 0.114 30.457 30.300 0.072 0.000 1.178 13 R HN 0.569 nan 8.270 nan 0.000 0.591 14 V N 1.198 121.140 119.914 0.047 0.000 2.924 14 V HA 0.641 4.761 4.120 -0.000 0.000 0.305 14 V C 0.868 176.958 176.094 -0.006 0.000 1.073 14 V CA -0.387 61.907 62.300 -0.011 0.000 1.098 14 V CB 0.979 32.786 31.823 -0.027 0.000 1.000 14 V HN 0.689 nan 8.190 nan 0.000 0.484 15 A N 2.865 125.672 122.820 -0.021 0.000 2.292 15 A HA 0.426 4.746 4.320 -0.000 0.000 0.265 15 A C 0.508 178.087 177.584 -0.009 0.000 1.133 15 A CA -0.371 51.659 52.037 -0.013 0.000 0.807 15 A CB -0.047 18.943 19.000 -0.018 0.000 1.102 15 A HN 0.955 nan 8.150 nan 0.000 0.502 16 E N -0.696 119.501 120.200 -0.006 0.000 2.319 16 E HA 0.518 4.868 4.350 -0.000 0.000 0.268 16 E C 0.497 177.093 176.600 -0.007 0.000 1.050 16 E CA 1.053 57.451 56.400 -0.004 0.000 0.878 16 E CB 1.207 30.906 29.700 -0.002 0.000 1.066 16 E HN 1.390 nan 8.360 nan 0.000 0.406 17 G N 1.576 110.372 108.800 -0.006 0.000 2.384 17 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.668 17 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.668 17 G C -1.106 173.788 174.900 -0.009 0.000 1.280 17 G CA -0.823 44.273 45.100 -0.008 0.000 0.992 17 G HN 0.418 nan 8.290 nan 0.000 0.512 18 E N -1.021 119.173 120.200 -0.009 0.000 2.336 18 E HA 0.612 4.962 4.350 -0.000 0.000 0.267 18 E C -0.624 175.970 176.600 -0.010 0.000 0.906 18 E CA -1.065 55.330 56.400 -0.009 0.000 0.781 18 E CB 2.118 31.813 29.700 -0.007 0.000 1.261 18 E HN 0.357 nan 8.360 nan 0.000 0.436 19 I N 1.883 122.447 120.570 -0.010 0.000 2.321 19 I HA 0.177 4.347 4.170 -0.000 0.000 0.291 19 I C 0.105 176.218 176.117 -0.007 0.000 0.998 19 I CA -0.260 61.034 61.300 -0.010 0.000 1.227 19 I CB 1.067 39.061 38.000 -0.012 0.000 1.368 19 I HN 0.588 nan 8.210 nan 0.000 0.466 20 E N 7.135 127.331 120.200 -0.006 0.000 2.194 20 E HA 0.368 4.718 4.350 -0.000 0.000 0.284 20 E C -0.450 176.149 176.600 -0.002 0.000 1.035 20 E CA -0.554 55.843 56.400 -0.005 0.000 0.836 20 E CB 1.059 30.755 29.700 -0.006 0.000 1.070 20 E HN 0.575 nan 8.360 nan 0.000 0.401 21 I N 1.499 122.069 120.570 -0.000 0.000 2.577 21 I HA 0.337 4.507 4.170 -0.000 0.000 0.300 21 I C -0.176 175.942 176.117 0.001 0.000 0.990 21 I CA -0.788 60.515 61.300 0.006 0.000 1.283 21 I CB 0.937 38.945 38.000 0.012 0.000 1.411 21 I HN 0.669 nan 8.210 nan 0.000 0.515 22 N N 1.970 120.674 118.700 0.007 0.000 2.727 22 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 22 N C -0.142 175.365 175.510 -0.005 0.000 1.048 22 N CA 0.459 53.509 53.050 -0.000 0.000 0.714 22 N CB -1.080 37.398 38.487 -0.015 0.000 0.959 22 N HN 0.912 nan 8.380 nan 0.000 0.544 23 A N 0.087 122.906 122.820 -0.002 0.000 2.462 23 A HA 0.535 4.855 4.320 -0.000 0.000 0.243 23 A C 1.717 179.298 177.584 -0.004 0.000 1.076 23 A CA 0.655 52.690 52.037 -0.004 0.000 0.773 23 A CB 0.146 19.144 19.000 -0.003 0.000 1.010 23 A HN 1.122 nan 8.150 nan 0.000 0.493 24 G N 1.604 110.400 108.800 -0.006 0.000 2.179 24 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 24 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 24 G C 0.344 175.240 174.900 -0.007 0.000 0.977 24 G CA 0.631 45.728 45.100 -0.006 0.000 0.641 24 G HN 0.934 nan 8.290 nan 0.000 0.533 25 R N 0.580 121.075 120.500 -0.010 0.000 2.540 25 R HA 0.492 4.832 4.340 -0.000 0.000 0.287 25 R C 0.375 176.666 176.300 -0.016 0.000 0.980 25 R CA -0.661 55.432 56.100 -0.012 0.000 0.966 25 R CB 1.262 31.553 30.300 -0.015 0.000 1.106 25 R HN 0.438 nan 8.270 nan 0.000 0.480 26 E N 2.566 122.757 120.200 -0.015 0.000 2.452 26 E HA -0.052 4.298 4.350 -0.000 0.000 0.261 26 E C -0.831 175.753 176.600 -0.025 0.000 0.987 26 E CA 0.416 56.806 56.400 -0.017 0.000 0.926 26 E CB 0.653 30.346 29.700 -0.012 0.000 0.934 26 E HN 0.271 nan 8.360 nan 0.000 0.452 27 K N 2.419 122.802 120.400 -0.028 0.000 2.156 27 K HA 0.427 4.747 4.320 -0.000 0.000 0.254 27 K C -1.103 175.472 176.600 -0.042 0.000 0.950 27 K CA -0.689 55.573 56.287 -0.040 0.000 0.849 27 K CB 2.184 34.660 32.500 -0.039 0.000 1.100 27 K HN 0.420 nan 8.250 nan 0.000 0.434 28 T N 0.946 115.465 114.554 -0.059 0.000 2.971 28 T HA 0.267 4.617 4.350 -0.000 0.000 0.304 28 T C -0.891 173.762 174.700 -0.079 0.000 1.038 28 T CA -0.683 61.383 62.100 -0.056 0.000 1.007 28 T CB 1.777 70.614 68.868 -0.052 0.000 1.055 28 T HN 0.377 nan 8.240 nan 0.000 0.451 29 T N 4.032 118.551 114.554 -0.058 0.000 2.771 29 T HA 0.738 5.088 4.350 -0.000 0.000 0.281 29 T C -0.016 174.657 174.700 -0.045 0.000 0.982 29 T CA -0.561 61.502 62.100 -0.062 0.000 0.978 29 T CB 0.085 68.929 68.868 -0.041 0.000 0.930 29 T HN 0.622 nan 8.240 nan 0.000 0.447 30 I N -0.038 120.497 120.570 -0.058 0.000 2.969 30 I HA 0.707 4.877 4.170 -0.000 0.000 0.307 30 I C -0.766 175.362 176.117 0.018 0.000 1.149 30 I CA -1.566 59.728 61.300 -0.009 0.000 1.008 30 I CB 2.237 40.242 38.000 0.008 0.000 1.232 30 I HN 0.288 nan 8.210 nan 0.000 0.435 31 R N 2.773 123.317 120.500 0.073 0.000 2.312 31 R HA 0.774 5.114 4.340 -0.000 0.000 0.311 31 R C -1.264 175.134 176.300 0.164 0.000 1.004 31 R CA -0.841 55.320 56.100 0.103 0.000 0.902 31 R CB 2.189 32.543 30.300 0.090 0.000 1.073 31 R HN 0.500 nan 8.270 nan 0.000 0.457 32 V N 1.337 121.371 119.914 0.199 0.000 2.709 32 V HA 0.393 4.513 4.120 -0.000 0.000 0.308 32 V C -0.544 175.662 176.094 0.188 0.000 1.062 32 V CA -0.713 61.708 62.300 0.201 0.000 0.901 32 V CB 2.041 33.944 31.823 0.133 0.000 1.003 32 V HN 0.803 nan 8.190 nan 0.000 0.425 33 S N 3.150 118.908 115.700 0.096 0.000 2.532 33 S HA 0.462 4.932 4.470 -0.000 0.000 0.299 33 S C -0.703 173.887 174.600 -0.016 0.000 1.105 33 S CA -0.655 57.594 58.200 0.080 0.000 1.018 33 S CB 1.348 64.598 63.200 0.082 0.000 1.021 33 S HN 0.787 nan 8.310 nan 0.000 0.483 34 N N 3.018 121.728 118.700 0.016 0.000 2.439 34 N HA 0.137 4.877 4.740 -0.000 0.000 0.243 34 N C 1.139 176.656 175.510 0.011 0.000 1.088 34 N CA 0.019 53.056 53.050 -0.021 0.000 0.940 34 N CB 1.053 39.573 38.487 0.055 0.000 1.180 34 N HN 0.752 nan 8.380 nan 0.000 0.505 35 T N -0.225 114.322 114.554 -0.012 0.000 3.148 35 T HA 0.189 4.539 4.350 -0.000 0.000 0.253 35 T C 0.987 175.680 174.700 -0.012 0.000 1.134 35 T CA -0.059 62.036 62.100 -0.008 0.000 1.051 35 T CB -0.214 68.643 68.868 -0.019 0.000 0.959 35 T HN 0.312 nan 8.240 nan 0.000 0.525 36 G N 1.440 110.232 108.800 -0.014 0.000 2.588 36 G HA2 0.425 4.385 3.960 -0.000 0.000 0.281 36 G HA3 0.425 4.385 3.960 -0.000 0.000 0.281 36 G C 0.039 174.941 174.900 0.003 0.000 1.236 36 G CA -0.127 44.966 45.100 -0.013 0.000 0.969 36 G HN 0.402 nan 8.290 nan 0.000 0.504 37 D N -1.985 118.416 120.400 0.002 0.000 2.440 37 D HA 0.143 4.783 4.640 -0.000 0.000 0.216 37 D C 0.729 177.037 176.300 0.013 0.000 1.150 37 D CA -0.251 53.755 54.000 0.009 0.000 0.832 37 D CB 0.393 41.195 40.800 0.004 0.000 0.992 37 D HN 0.228 nan 8.370 nan 0.000 0.502 38 R N 0.496 121.005 120.500 0.015 0.000 2.795 38 R HA 0.534 4.874 4.340 -0.000 0.000 0.275 38 R C -2.708 173.613 176.300 0.036 0.000 0.981 38 R CA -1.939 54.174 56.100 0.021 0.000 0.917 38 R CB 2.096 32.404 30.300 0.013 0.000 1.202 38 R HN -0.040 nan 8.270 nan 0.000 0.469 39 P HA 0.186 nan 4.420 nan 0.000 0.275 39 P C -0.739 176.608 177.300 0.079 0.000 1.228 39 P CA 0.097 63.239 63.100 0.071 0.000 0.786 39 P CB 0.844 32.581 31.700 0.061 0.000 0.927 40 I N 1.974 122.620 120.570 0.127 0.000 2.436 40 I HA 0.326 4.496 4.170 -0.000 0.000 0.289 40 I C 0.187 176.432 176.117 0.213 0.000 1.010 40 I CA -0.588 60.790 61.300 0.130 0.000 1.098 40 I CB 2.136 40.181 38.000 0.075 0.000 1.266 40 I HN 0.291 nan 8.210 nan 0.000 0.434 41 Q N 5.817 125.707 119.800 0.150 0.000 2.325 41 Q HA 0.609 4.949 4.340 -0.000 0.000 0.270 41 Q C -1.870 174.215 176.000 0.142 0.000 1.020 41 Q CA -0.623 55.272 55.803 0.153 0.000 0.785 41 Q CB 2.268 31.061 28.738 0.090 0.000 1.259 41 Q HN 0.511 nan 8.270 nan 0.000 0.452 42 V N 3.339 123.364 119.914 0.186 0.000 2.417 42 V HA 0.640 4.760 4.120 -0.000 0.000 0.291 42 V C 0.653 176.837 176.094 0.150 0.000 1.024 42 V CA -0.469 61.930 62.300 0.164 0.000 0.861 42 V CB 1.445 33.411 31.823 0.239 0.000 0.985 42 V HN 0.894 nan 8.190 nan 0.000 0.436 43 G N 2.211 111.087 108.800 0.127 0.000 2.562 43 G HA2 0.355 4.315 3.960 -0.000 0.000 0.275 43 G HA3 0.355 4.315 3.960 -0.000 0.000 0.275 43 G C 1.134 176.124 174.900 0.150 0.000 1.196 43 G CA 0.298 45.474 45.100 0.126 0.000 0.908 43 G HN 0.915 nan 8.290 nan 0.000 0.524 44 S N -0.859 114.940 115.700 0.165 0.000 2.419 44 S HA -0.145 4.325 4.470 -0.000 0.000 0.233 44 S C 1.431 176.071 174.600 0.067 0.000 1.016 44 S CA 1.569 59.858 58.200 0.148 0.000 0.974 44 S CB -0.244 63.105 63.200 0.248 0.000 0.786 44 S HN 0.622 nan 8.310 nan 0.000 0.492 45 H N -0.213 118.905 119.070 0.080 0.000 2.674 45 H HA 0.516 5.072 4.556 -0.000 0.000 0.274 45 H C -0.029 175.357 175.328 0.097 0.000 1.121 45 H CA -0.625 55.470 56.048 0.079 0.000 1.132 45 H CB 0.308 30.104 29.762 0.055 0.000 1.606 45 H HN 0.422 nan 8.280 nan 0.000 0.558 46 I N 1.341 122.017 120.570 0.177 0.000 2.441 46 I HA 0.021 4.191 4.170 -0.000 0.000 0.287 46 I C 0.377 176.611 176.117 0.194 0.000 1.049 46 I CA -0.412 60.982 61.300 0.156 0.000 1.381 46 I CB 0.418 38.482 38.000 0.106 0.000 1.409 46 I HN 0.333 nan 8.210 nan 0.000 0.523 47 H N 7.059 126.167 119.070 0.063 0.000 3.187 47 H HA -0.131 4.425 4.556 -0.000 0.000 0.286 47 H C 0.235 175.618 175.328 0.091 0.000 0.944 47 H CA 0.261 56.348 56.048 0.064 0.000 1.429 47 H CB 0.525 30.297 29.762 0.017 0.000 1.483 47 H HN 0.762 nan 8.280 nan 0.000 0.555 48 F N 4.645 124.588 119.950 -0.010 0.000 2.234 48 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 48 F C 2.135 177.917 175.800 -0.031 0.000 1.087 48 F CA 1.048 59.011 58.000 -0.061 0.000 1.340 48 F CB -0.094 38.854 39.000 -0.087 0.000 1.031 48 F HN 0.454 nan 8.300 nan 0.000 0.500 49 V N 0.280 120.125 119.914 -0.114 0.000 2.867 49 V HA -0.207 3.913 4.120 -0.000 0.000 0.260 49 V C 1.440 177.391 176.094 -0.238 0.000 1.099 49 V CA 1.971 64.204 62.300 -0.112 0.000 1.122 49 V CB -0.437 31.211 31.823 -0.293 0.000 0.708 49 V HN 0.366 nan 8.190 nan 0.000 0.490 50 E N 0.256 120.282 120.200 -0.290 0.000 2.444 50 E HA 0.114 4.464 4.350 -0.000 0.000 0.191 50 E C 0.646 177.186 176.600 -0.100 0.000 1.041 50 E CA 0.126 56.380 56.400 -0.243 0.000 0.883 50 E CB 0.554 30.168 29.700 -0.144 0.000 1.024 50 E HN 0.674 nan 8.360 nan 0.000 0.470 51 V N -0.175 119.659 119.914 -0.133 0.000 3.237 51 V HA 0.060 4.180 4.120 -0.000 0.000 0.305 51 V C 0.718 176.853 176.094 0.068 0.000 1.096 51 V CA -1.119 61.113 62.300 -0.114 0.000 1.130 51 V CB 0.504 32.088 31.823 -0.399 0.000 1.048 51 V HN 0.087 nan 8.190 nan 0.000 0.484 52 N N 1.497 120.209 118.700 0.019 0.000 1.935 52 N HA -0.141 4.599 4.740 -0.000 0.000 0.304 52 N C 1.065 176.563 175.510 -0.021 0.000 1.286 52 N CA 0.988 54.040 53.050 0.003 0.000 0.798 52 N CB 0.231 38.689 38.487 -0.049 0.000 1.028 52 N HN 0.841 nan 8.380 nan 0.000 0.494 53 K N 2.657 122.933 120.400 -0.207 0.000 2.127 53 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 53 K C 1.021 177.503 176.600 -0.196 0.000 1.047 53 K CA 1.380 57.427 56.287 -0.400 0.000 0.927 53 K CB 0.086 32.215 32.500 -0.618 0.000 0.716 53 K HN 0.629 nan 8.250 nan 0.000 0.450 54 E N 0.553 120.665 120.200 -0.146 0.000 2.516 54 E HA -0.049 4.301 4.350 -0.000 0.000 0.199 54 E C 0.066 176.619 176.600 -0.077 0.000 1.069 54 E CA 0.365 56.704 56.400 -0.102 0.000 0.876 54 E CB 0.019 29.668 29.700 -0.084 0.000 0.843 54 E HN 0.326 nan 8.360 nan 0.000 0.530 55 L N 2.165 123.349 121.223 -0.065 0.000 2.315 55 L HA 0.152 4.492 4.340 -0.000 0.000 0.283 55 L C -0.083 176.836 176.870 0.082 0.000 1.089 55 L CA -0.596 54.219 54.840 -0.040 0.000 0.833 55 L CB 0.484 42.490 42.059 -0.089 0.000 1.170 55 L HN 0.005 nan 8.230 nan 0.000 0.442 56 L N 6.700 127.964 121.223 0.068 0.000 2.275 56 L HA 0.667 5.007 4.340 -0.000 0.000 0.288 56 L C -0.624 176.369 176.870 0.204 0.000 1.046 56 L CA 0.136 54.998 54.840 0.038 0.000 0.805 56 L CB 0.614 42.679 42.059 0.010 0.000 1.193 56 L HN 0.426 nan 8.230 nan 0.000 0.426 57 F N 1.404 121.358 119.950 0.007 0.000 2.807 57 F HA 0.344 4.871 4.527 -0.000 0.000 0.316 57 F C -0.899 174.926 175.800 0.042 0.000 1.162 57 F CA -1.369 56.657 58.000 0.043 0.000 0.910 57 F CB 0.408 39.470 39.000 0.103 0.000 1.314 57 F HN 0.378 nan 8.300 nan 0.000 0.454 58 D N 2.018 122.512 120.400 0.158 0.000 2.357 58 D HA 0.118 4.758 4.640 -0.000 0.000 0.265 58 D C 1.196 177.486 176.300 -0.017 0.000 1.334 58 D CA 0.253 54.272 54.000 0.030 0.000 0.984 58 D CB 0.618 41.477 40.800 0.098 0.000 1.077 58 D HN 0.518 nan 8.370 nan 0.000 0.514 59 R N 3.084 123.402 120.500 -0.303 0.000 2.127 59 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 59 R C 1.784 178.075 176.300 -0.015 0.000 1.134 59 R CA 1.182 57.103 56.100 -0.299 0.000 0.975 59 R CB -0.622 29.473 30.300 -0.343 0.000 0.865 59 R HN 0.508 nan 8.270 nan 0.000 0.447 60 A N 1.397 124.212 122.820 -0.008 0.000 1.978 60 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 60 A C 1.754 179.383 177.584 0.075 0.000 1.170 60 A CA 1.232 53.284 52.037 0.025 0.000 0.636 60 A CB -0.149 18.857 19.000 0.010 0.000 0.810 60 A HN 0.179 nan 8.150 nan 0.000 0.448 61 E N -0.536 119.739 120.200 0.124 0.000 2.427 61 E HA -0.036 4.314 4.350 -0.000 0.000 0.196 61 E C 1.813 178.515 176.600 0.169 0.000 1.028 61 E CA 0.788 57.266 56.400 0.129 0.000 0.864 61 E CB -0.324 29.453 29.700 0.127 0.000 0.813 61 E HN 0.602 nan 8.360 nan 0.000 0.514 62 G N 0.717 109.693 108.800 0.293 0.000 2.777 62 G HA2 0.051 4.011 3.960 -0.000 0.000 0.211 62 G HA3 0.051 4.011 3.960 -0.000 0.000 0.211 62 G C 0.855 175.853 174.900 0.163 0.000 1.149 62 G CA -0.357 44.943 45.100 0.333 0.000 0.785 62 G HN 0.105 nan 8.290 nan 0.000 0.536 63 I N 1.258 121.894 120.570 0.111 0.000 2.598 63 I HA 0.273 4.443 4.170 -0.000 0.000 0.284 63 I C 1.552 177.816 176.117 0.244 0.000 1.140 63 I CA 1.053 62.441 61.300 0.147 0.000 1.420 63 I CB 0.781 38.837 38.000 0.094 0.000 1.387 63 I HN 0.249 nan 8.210 nan 0.000 0.553 64 G N 4.913 114.008 108.800 0.491 0.000 2.153 64 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.252 64 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.252 64 G C 0.228 175.211 174.900 0.140 0.000 0.994 64 G CA -0.015 45.190 45.100 0.174 0.000 0.698 64 G HN 0.647 nan 8.290 nan 0.000 0.521 65 R N -1.020 119.619 120.500 0.232 0.000 2.905 65 R HA 0.884 5.224 4.340 -0.000 0.000 0.260 65 R C 0.399 176.794 176.300 0.158 0.000 1.086 65 R CA -0.682 55.491 56.100 0.122 0.000 0.978 65 R CB 1.350 31.682 30.300 0.053 0.000 1.215 65 R HN 0.515 nan 8.270 nan 0.000 0.480 66 R N -0.244 120.280 120.500 0.039 0.000 2.766 66 R HA 0.413 4.753 4.340 -0.000 0.000 0.270 66 R C -1.306 174.946 176.300 -0.081 0.000 1.035 66 R CA -0.975 55.149 56.100 0.040 0.000 0.911 66 R CB 0.603 30.883 30.300 -0.034 0.000 1.243 66 R HN 0.280 nan 8.270 nan 0.000 0.460 67 L N 1.387 122.581 121.223 -0.048 0.000 2.456 67 L HA 0.127 4.467 4.340 -0.000 0.000 0.272 67 L C 0.385 177.188 176.870 -0.111 0.000 1.189 67 L CA -0.264 54.507 54.840 -0.115 0.000 0.846 67 L CB 0.272 42.319 42.059 -0.020 0.000 1.111 67 L HN 0.636 nan 8.230 nan 0.000 0.475 68 N N 4.811 123.443 118.700 -0.113 0.000 3.245 68 N HA 0.267 5.007 4.740 -0.000 0.000 0.296 68 N C -0.871 174.606 175.510 -0.054 0.000 1.254 68 N CA -0.163 52.838 53.050 -0.082 0.000 1.190 68 N CB -0.325 38.115 38.487 -0.079 0.000 1.460 68 N HN 0.458 nan 8.380 nan 0.000 0.538 69 I N -2.817 117.733 120.570 -0.034 0.000 2.934 69 I HA 0.701 4.871 4.170 -0.000 0.000 0.306 69 I C -2.548 173.583 176.117 0.022 0.000 1.110 69 I CA -2.901 58.393 61.300 -0.009 0.000 1.019 69 I CB 1.864 39.862 38.000 -0.004 0.000 1.227 69 I HN -0.103 nan 8.210 nan 0.000 0.434 70 P HA -0.034 nan 4.420 nan 0.000 0.261 70 P C -0.116 177.232 177.300 0.079 0.000 1.173 70 P CA 0.240 63.367 63.100 0.043 0.000 0.760 70 P CB 0.453 32.169 31.700 0.027 0.000 0.783 71 S N 3.246 119.012 115.700 0.109 0.000 2.575 71 S HA 0.250 4.720 4.470 -0.000 0.000 0.295 71 S C 1.474 176.120 174.600 0.076 0.000 1.267 71 S CA 0.892 59.179 58.200 0.146 0.000 1.074 71 S CB -1.243 62.011 63.200 0.090 0.000 0.829 71 S HN 0.931 nan 8.310 nan 0.000 0.497 72 G N 3.108 111.961 108.800 0.088 0.000 2.157 72 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.248 72 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.248 72 G C 0.262 175.195 174.900 0.056 0.000 0.979 72 G CA 0.613 45.746 45.100 0.054 0.000 0.650 72 G HN 1.495 nan 8.290 nan 0.000 0.529 73 T N -2.199 112.394 114.554 0.065 0.000 2.910 73 T HA 0.949 5.299 4.350 -0.000 0.000 0.279 73 T C 0.074 174.809 174.700 0.059 0.000 0.989 73 T CA 0.416 62.545 62.100 0.048 0.000 0.968 73 T CB 2.417 71.305 68.868 0.033 0.000 1.135 73 T HN 1.870 nan 8.240 nan 0.000 0.562 74 A N -0.104 122.741 122.820 0.043 0.000 2.556 74 A HA 0.870 5.190 4.320 -0.000 0.000 0.294 74 A C -0.536 177.062 177.584 0.023 0.000 1.091 74 A CA -0.820 51.249 52.037 0.053 0.000 0.704 74 A CB 1.195 20.230 19.000 0.058 0.000 1.300 74 A HN 1.478 nan 8.150 nan 0.000 0.406 75 A N 0.797 123.638 122.820 0.035 0.000 2.305 75 A HA 0.739 5.059 4.320 -0.000 0.000 0.322 75 A C 0.108 177.635 177.584 -0.094 0.000 1.187 75 A CA -0.497 51.499 52.037 -0.068 0.000 0.825 75 A CB 0.507 19.464 19.000 -0.072 0.000 1.164 75 A HN 0.869 nan 8.150 nan 0.000 0.498 76 R N 1.902 122.275 120.500 -0.211 0.000 2.445 76 R HA 0.604 4.944 4.340 -0.000 0.000 0.308 76 R C -1.919 174.205 176.300 -0.294 0.000 0.961 76 R CA -0.392 55.633 56.100 -0.125 0.000 0.862 76 R CB 0.688 30.954 30.300 -0.057 0.000 1.144 76 R HN 0.563 nan 8.270 nan 0.000 0.447 77 F N 3.291 123.257 119.950 0.026 0.000 2.403 77 F HA 0.301 4.828 4.527 -0.000 0.000 0.355 77 F C 0.357 176.170 175.800 0.021 0.000 1.119 77 F CA -0.824 57.192 58.000 0.026 0.000 1.007 77 F CB 1.348 40.368 39.000 0.034 0.000 1.194 77 F HN 0.310 nan 8.300 nan 0.000 0.443 78 E N 3.342 123.630 120.200 0.146 0.000 2.409 78 E HA 0.153 4.503 4.350 -0.000 0.000 0.257 78 E C -2.399 174.268 176.600 0.112 0.000 1.150 78 E CA -1.949 54.511 56.400 0.100 0.000 0.942 78 E CB 0.056 29.790 29.700 0.057 0.000 0.979 78 E HN 0.195 nan 8.360 nan 0.000 0.447 79 P HA 0.011 nan 4.420 nan 0.000 0.262 79 P C 0.645 177.980 177.300 0.058 0.000 1.199 79 P CA 1.080 64.215 63.100 0.058 0.000 0.763 79 P CB 0.189 31.912 31.700 0.038 0.000 0.790 80 G N 2.040 110.876 108.800 0.059 0.000 2.199 80 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.254 80 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.254 80 G C 0.186 175.133 174.900 0.078 0.000 0.982 80 G CA 0.007 45.140 45.100 0.055 0.000 0.632 80 G HN 0.623 nan 8.290 nan 0.000 0.529 81 E N 0.840 121.108 120.200 0.114 0.000 2.338 81 E HA 0.489 4.839 4.350 -0.000 0.000 0.272 81 E C -0.036 176.679 176.600 0.192 0.000 1.029 81 E CA -0.369 56.112 56.400 0.134 0.000 0.872 81 E CB 0.430 30.211 29.700 0.135 0.000 1.015 81 E HN 0.418 nan 8.360 nan 0.000 0.417 82 E N 5.363 125.652 120.200 0.149 0.000 2.199 82 E HA 0.432 4.782 4.350 -0.000 0.000 0.269 82 E C -0.779 175.909 176.600 0.148 0.000 0.899 82 E CA -0.680 55.821 56.400 0.169 0.000 0.772 82 E CB 1.009 30.776 29.700 0.111 0.000 1.155 82 E HN 0.601 nan 8.360 nan 0.000 0.408 83 M N 1.173 120.888 119.600 0.191 0.000 2.732 83 M HA 0.470 4.950 4.480 -0.000 0.000 0.272 83 M C -1.622 174.742 176.300 0.105 0.000 1.203 83 M CA -0.882 54.476 55.300 0.097 0.000 0.841 83 M CB 1.968 34.570 32.600 0.004 0.000 1.685 83 M HN 0.271 nan 8.290 nan 0.000 0.492 84 E N 1.474 121.696 120.200 0.038 0.000 2.266 84 E HA 0.611 4.961 4.350 -0.000 0.000 0.277 84 E C -0.763 175.827 176.600 -0.017 0.000 1.018 84 E CA -0.825 55.587 56.400 0.020 0.000 0.840 84 E CB 2.436 32.135 29.700 -0.001 0.000 1.082 84 E HN 0.547 nan 8.360 nan 0.000 0.395 85 V N -0.580 119.309 119.914 -0.041 0.000 3.001 85 V HA 0.531 4.651 4.120 -0.000 0.000 0.314 85 V C -0.617 175.392 176.094 -0.142 0.000 1.099 85 V CA -0.976 61.264 62.300 -0.098 0.000 0.989 85 V CB 1.928 33.686 31.823 -0.109 0.000 1.040 85 V HN 0.734 nan 8.190 nan 0.000 0.434 86 E N 1.812 121.926 120.200 -0.145 0.000 2.158 86 E HA 0.642 4.992 4.350 -0.000 0.000 0.271 86 E C -1.387 175.099 176.600 -0.189 0.000 0.911 86 E CA -0.753 55.562 56.400 -0.142 0.000 0.767 86 E CB 1.691 31.335 29.700 -0.093 0.000 1.120 86 E HN 0.774 nan 8.360 nan 0.000 0.405 87 L N 2.753 123.851 121.223 -0.208 0.000 2.344 87 L HA 0.517 4.857 4.340 -0.000 0.000 0.272 87 L C 0.459 177.254 176.870 -0.125 0.000 1.035 87 L CA -0.711 53.999 54.840 -0.216 0.000 0.807 87 L CB 1.845 43.748 42.059 -0.261 0.000 1.237 87 L HN 0.516 nan 8.230 nan 0.000 0.442 88 T N -0.282 114.208 114.554 -0.106 0.000 2.926 88 T HA 0.326 4.676 4.350 -0.000 0.000 0.289 88 T C -0.624 174.044 174.700 -0.053 0.000 1.054 88 T CA -0.695 61.362 62.100 -0.071 0.000 1.015 88 T CB 1.395 70.222 68.868 -0.069 0.000 1.167 88 T HN 0.468 nan 8.240 nan 0.000 0.526 89 E N 2.092 122.272 120.200 -0.034 0.000 2.354 89 E HA 0.270 4.620 4.350 -0.000 0.000 0.269 89 E C 0.067 176.654 176.600 -0.022 0.000 1.036 89 E CA -0.221 56.169 56.400 -0.017 0.000 0.876 89 E CB 0.767 30.460 29.700 -0.011 0.000 1.009 89 E HN 0.529 nan 8.360 nan 0.000 0.416 90 L N 1.328 122.543 121.223 -0.012 0.000 2.483 90 L HA 0.162 4.502 4.340 -0.000 0.000 0.275 90 L C 1.221 178.085 176.870 -0.011 0.000 1.220 90 L CA 0.242 55.071 54.840 -0.019 0.000 0.833 90 L CB 0.233 42.268 42.059 -0.039 0.000 1.102 90 L HN 0.597 nan 8.230 nan 0.000 0.490 91 G N -0.259 108.543 108.800 0.003 0.000 3.135 91 G HA2 0.600 4.560 3.960 -0.000 0.000 0.159 91 G HA3 0.600 4.560 3.960 -0.000 0.000 0.159 91 G C 0.294 175.201 174.900 0.012 0.000 1.244 91 G CA -0.100 45.005 45.100 0.010 0.000 0.965 91 G HN 0.976 nan 8.290 nan 0.000 0.599 92 G N 0.337 109.149 108.800 0.019 0.000 2.622 92 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.307 92 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.307 92 G C 0.985 175.895 174.900 0.016 0.000 1.226 92 G CA 0.782 45.894 45.100 0.021 0.000 0.997 92 G HN 0.729 nan 8.290 nan 0.000 0.551 93 N N 1.757 120.471 118.700 0.023 0.000 2.515 93 N HA 0.020 4.760 4.740 -0.000 0.000 0.185 93 N C 1.047 176.557 175.510 0.000 0.000 1.109 93 N CA 0.929 53.992 53.050 0.022 0.000 0.903 93 N CB -0.106 38.410 38.487 0.049 0.000 0.969 93 N HN 0.656 nan 8.380 nan 0.000 0.450 94 R N 0.739 121.229 120.500 -0.017 0.000 3.205 94 R HA -0.168 4.172 4.340 -0.000 0.000 0.249 94 R C -1.000 175.241 176.300 -0.098 0.000 0.937 94 R CA 0.650 56.716 56.100 -0.056 0.000 0.641 94 R CB -1.777 28.499 30.300 -0.041 0.000 1.114 94 R HN 0.422 nan 8.270 nan 0.000 0.451 95 E N -0.409 119.723 120.200 -0.113 0.000 2.293 95 E HA 0.572 4.922 4.350 -0.000 0.000 0.270 95 E C -0.863 175.553 176.600 -0.307 0.000 0.879 95 E CA -0.997 55.271 56.400 -0.221 0.000 0.756 95 E CB 2.866 32.519 29.700 -0.079 0.000 1.208 95 E HN -0.038 nan 8.360 nan 0.000 0.428 96 V N 3.005 122.594 119.914 -0.542 0.000 2.638 96 V HA 0.513 4.633 4.120 -0.000 0.000 0.306 96 V C -1.206 174.539 176.094 -0.582 0.000 1.052 96 V CA -0.759 61.297 62.300 -0.408 0.000 0.885 96 V CB 0.977 32.555 31.823 -0.408 0.000 0.999 96 V HN 0.534 nan 8.190 nan 0.000 0.424 97 F N 1.942 121.883 119.950 -0.015 0.000 2.563 97 F HA 0.855 5.382 4.527 0.000 0.000 0.316 97 F C 0.940 176.747 175.800 0.013 0.000 1.076 97 F CA 0.493 58.493 58.000 0.000 0.000 0.921 97 F CB 2.073 41.072 39.000 -0.002 0.000 1.209 97 F HN 0.881 nan 8.300 nan 0.000 0.462 98 G N 2.290 111.200 108.800 0.183 0.000 2.527 98 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.268 98 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.268 98 G C 0.717 175.664 174.900 0.079 0.000 1.175 98 G CA 0.136 45.306 45.100 0.116 0.000 0.962 98 G HN 1.039 nan 8.290 nan 0.000 0.560 99 I N -2.284 118.330 120.570 0.073 0.000 4.902 99 I HA -0.365 3.805 4.170 -0.000 0.000 0.038 99 I C 1.889 178.035 176.117 0.048 0.000 0.635 99 I CA 2.466 63.803 61.300 0.062 0.000 0.240 99 I CB -1.681 36.360 38.000 0.069 0.000 0.337 99 I HN 0.889 nan 8.210 nan 0.000 0.150 100 S N -0.033 115.681 115.700 0.023 0.000 2.540 100 S HA 0.089 4.559 4.470 -0.000 0.000 0.218 100 S C 0.078 174.675 174.600 -0.006 0.000 0.977 100 S CA 0.475 58.684 58.200 0.014 0.000 0.918 100 S CB 0.280 63.455 63.200 -0.042 0.000 0.806 100 S HN 0.608 nan 8.310 nan 0.000 0.496 101 D N 0.547 120.949 120.400 0.003 0.000 2.907 101 D HA -0.131 4.509 4.640 -0.000 0.000 0.226 101 D C 0.497 176.777 176.300 -0.035 0.000 1.141 101 D CA 0.365 54.370 54.000 0.007 0.000 0.779 101 D CB -1.475 39.341 40.800 0.028 0.000 1.095 101 D HN 0.373 nan 8.370 nan 0.000 0.430 102 L N -0.829 120.346 121.223 -0.081 0.000 2.416 102 L HA 0.007 4.347 4.340 -0.000 0.000 0.216 102 L C 2.119 178.948 176.870 -0.068 0.000 1.098 102 L CA 1.055 55.821 54.840 -0.123 0.000 0.840 102 L CB 0.124 42.033 42.059 -0.249 0.000 0.981 102 L HN 0.033 nan 8.230 nan 0.000 0.462 103 T N -2.421 112.106 114.554 -0.045 0.000 3.205 103 T HA 0.101 4.451 4.350 -0.000 0.000 0.238 103 T C 0.490 175.109 174.700 -0.134 0.000 0.974 103 T CA -0.306 61.753 62.100 -0.067 0.000 1.246 103 T CB 0.109 68.954 68.868 -0.038 0.000 1.007 103 T HN 0.056 nan 8.240 nan 0.000 0.414 104 N N 2.272 120.861 118.700 -0.184 0.000 2.686 104 N HA -0.113 4.627 4.740 -0.000 0.000 0.261 104 N C 0.137 175.456 175.510 -0.319 0.000 1.001 104 N CA 1.286 54.231 53.050 -0.175 0.000 0.764 104 N CB -1.186 37.339 38.487 0.063 0.000 0.898 104 N HN 0.853 nan 8.380 nan 0.000 0.544 105 G N -1.663 106.671 108.800 -0.778 0.000 2.373 105 G HA2 0.152 4.112 3.960 -0.000 0.000 0.250 105 G HA3 0.152 4.112 3.960 -0.000 0.000 0.250 105 G C -0.800 173.853 174.900 -0.411 0.000 1.304 105 G CA 0.016 44.826 45.100 -0.484 0.000 0.948 105 G HN 0.433 nan 8.290 nan 0.000 0.474 106 S N -0.746 114.845 115.700 -0.182 0.000 2.568 106 S HA 0.272 4.742 4.470 -0.000 0.000 0.282 106 S C 1.822 176.341 174.600 -0.135 0.000 1.338 106 S CA 0.482 58.603 58.200 -0.131 0.000 1.045 106 S CB 1.060 64.225 63.200 -0.057 0.000 0.873 106 S HN 1.894 nan 8.310 nan 0.000 0.516 107 V N 1.122 120.962 119.914 -0.122 0.000 3.573 107 V HA 0.146 4.266 4.120 -0.000 0.000 0.270 107 V C 1.215 177.299 176.094 -0.017 0.000 1.221 107 V CA 0.889 63.146 62.300 -0.072 0.000 1.163 107 V CB -0.632 31.137 31.823 -0.090 0.000 0.847 107 V HN 0.709 nan 8.190 nan 0.000 0.468 108 D N 1.347 121.732 120.400 -0.026 0.000 2.264 108 D HA -0.058 4.582 4.640 -0.000 0.000 0.208 108 D C 0.610 176.905 176.300 -0.008 0.000 0.966 108 D CA 0.777 54.770 54.000 -0.011 0.000 0.864 108 D CB -0.359 40.434 40.800 -0.012 0.000 0.933 108 D HN 0.493 nan 8.370 nan 0.000 0.499 109 N N 1.754 120.445 118.700 -0.016 0.000 3.050 109 N HA 0.022 4.762 4.740 -0.000 0.000 0.289 109 N C 1.063 176.569 175.510 -0.008 0.000 1.209 109 N CA 0.075 53.117 53.050 -0.013 0.000 1.154 109 N CB 0.662 39.136 38.487 -0.021 0.000 1.444 109 N HN 0.234 nan 8.380 nan 0.000 0.529 110 K N 0.733 121.132 120.400 -0.002 0.000 2.103 110 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 110 K C 1.608 178.202 176.600 -0.010 0.000 1.052 110 K CA 0.813 57.100 56.287 -0.000 0.000 0.945 110 K CB 0.290 32.793 32.500 0.004 0.000 0.722 110 K HN 0.465 nan 8.250 nan 0.000 0.443 111 E N 1.286 121.480 120.200 -0.009 0.000 2.077 111 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 111 E C 2.052 178.643 176.600 -0.016 0.000 0.989 111 E CA 0.795 57.188 56.400 -0.012 0.000 0.800 111 E CB 0.011 29.706 29.700 -0.008 0.000 0.746 111 E HN 0.092 nan 8.360 nan 0.000 0.452 112 L N 0.923 122.137 121.223 -0.015 0.000 2.056 112 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 112 L C 2.122 178.975 176.870 -0.028 0.000 1.078 112 L CA 1.505 56.334 54.840 -0.018 0.000 0.749 112 L CB -0.341 41.709 42.059 -0.016 0.000 0.901 112 L HN 0.271 nan 8.230 nan 0.000 0.433 113 I N -0.977 119.574 120.570 -0.031 0.000 2.179 113 I HA -0.335 3.835 4.170 -0.000 0.000 0.242 113 I C 2.321 178.398 176.117 -0.068 0.000 1.088 113 I CA 1.446 62.716 61.300 -0.050 0.000 1.357 113 I CB -0.337 37.643 38.000 -0.033 0.000 1.051 113 I HN 0.244 nan 8.210 nan 0.000 0.409 114 L N 0.038 121.231 121.223 -0.051 0.000 2.141 114 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 114 L C 2.652 179.498 176.870 -0.039 0.000 1.094 114 L CA 1.159 55.967 54.840 -0.052 0.000 0.763 114 L CB -0.595 41.440 42.059 -0.040 0.000 0.908 114 L HN 0.368 nan 8.230 nan 0.000 0.437 115 Q N 0.559 120.341 119.800 -0.029 0.000 2.046 115 Q HA -0.215 4.125 4.340 -0.000 0.000 0.200 115 Q C 2.361 178.352 176.000 -0.015 0.000 0.975 115 Q CA 1.514 57.306 55.803 -0.018 0.000 0.836 115 Q CB 0.086 28.816 28.738 -0.013 0.000 0.896 115 Q HN 0.390 nan 8.270 nan 0.000 0.428 116 R N -0.029 120.455 120.500 -0.025 0.000 2.081 116 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 116 R C 2.380 178.673 176.300 -0.010 0.000 1.131 116 R CA 1.264 57.352 56.100 -0.021 0.000 0.960 116 R CB -0.436 29.838 30.300 -0.045 0.000 0.856 116 R HN 0.328 nan 8.270 nan 0.000 0.436 117 A N 1.376 124.162 122.820 -0.056 0.000 1.902 117 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 117 A C 2.067 179.715 177.584 0.106 0.000 1.181 117 A CA 1.543 53.566 52.037 -0.023 0.000 0.623 117 A CB -0.388 18.542 19.000 -0.117 0.000 0.818 117 A HN 0.235 nan 8.150 nan 0.000 0.443 118 K N -0.465 119.952 120.400 0.027 0.000 2.057 118 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 118 K C 2.137 178.754 176.600 0.028 0.000 1.050 118 K CA 1.427 57.726 56.287 0.019 0.000 0.935 118 K CB -0.166 32.330 32.500 -0.007 0.000 0.715 118 K HN 0.551 nan 8.250 nan 0.000 0.439 119 E N 0.905 121.123 120.200 0.030 0.000 2.110 119 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 119 E C 1.695 178.319 176.600 0.040 0.000 0.988 119 E CA 1.040 57.456 56.400 0.026 0.000 0.804 119 E CB 0.017 29.730 29.700 0.022 0.000 0.745 119 E HN 0.381 nan 8.360 nan 0.000 0.458 120 L N -0.511 120.769 121.223 0.094 0.000 2.591 120 L HA 0.145 4.485 4.340 -0.000 0.000 0.228 120 L C 1.345 178.220 176.870 0.010 0.000 1.133 120 L CA 0.479 55.384 54.840 0.109 0.000 0.880 120 L CB 0.130 42.357 42.059 0.279 0.000 1.033 120 L HN 0.348 nan 8.230 nan 0.000 0.450 121 G N -1.015 107.789 108.800 0.006 0.000 2.132 121 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.228 121 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.228 121 G C -0.133 174.650 174.900 -0.196 0.000 1.000 121 G CA -0.533 44.508 45.100 -0.098 0.000 0.693 121 G HN 0.251 nan 8.290 nan 0.000 0.515 122 Y N 1.690 121.934 120.300 -0.093 0.000 2.637 122 Y HA 0.316 4.866 4.550 -0.000 0.000 0.350 122 Y C 1.455 177.253 175.900 -0.171 0.000 1.069 122 Y CA 0.150 58.172 58.100 -0.129 0.000 1.397 122 Y CB 0.491 38.866 38.460 -0.141 0.000 1.163 122 Y HN 0.115 nan 8.280 nan 0.000 0.527 123 K N 1.873 122.203 120.400 -0.116 0.000 2.436 123 K HA 0.255 4.575 4.320 -0.000 0.000 0.275 123 K C 0.967 177.437 176.600 -0.217 0.000 0.999 123 K CA 0.789 56.995 56.287 -0.136 0.000 0.980 123 K CB 0.324 32.754 32.500 -0.118 0.000 0.919 123 K HN 1.001 nan 8.250 nan 0.000 0.484 124 G N 0.788 109.487 108.800 -0.168 0.000 2.131 124 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.201 124 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.201 124 G C -0.095 174.701 174.900 -0.172 0.000 1.000 124 G CA -0.399 44.589 45.100 -0.188 0.000 0.680 124 G HN 0.403 nan 8.290 nan 0.000 0.514 125 V N 1.782 121.621 119.914 -0.126 0.000 2.397 125 V HA 0.365 4.485 4.120 -0.000 0.000 0.262 125 V C 1.251 177.307 176.094 -0.063 0.000 1.047 125 V CA 0.209 62.454 62.300 -0.092 0.000 1.003 125 V CB 0.788 32.572 31.823 -0.065 0.000 1.037 125 V HN 0.656 nan 8.190 nan 0.000 0.480 126 E N 0.000 120.166 120.200 -0.057 0.000 2.725 126 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 126 E CA 0.000 56.379 56.400 -0.036 0.000 0.976 126 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 126 E HN 0.000 nan 8.360 nan 0.000 0.440