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 3ubp_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 0.000 175.560 175.510 0.083 0.000 1.280 5 N CA 0.000 53.090 53.050 0.067 0.000 0.885 5 N CB 0.000 38.526 38.487 0.065 0.000 1.341 6 Y N 1.496 121.796 120.300 -0.000 0.000 2.729 6 Y HA 0.160 4.710 4.550 -0.000 0.000 0.331 6 Y C 0.233 176.131 175.900 -0.003 0.000 1.208 6 Y CA 0.603 58.702 58.100 -0.002 0.000 1.521 6 Y CB 0.024 38.482 38.460 -0.003 0.000 1.233 6 Y HN 0.337 nan 8.280 nan 0.000 0.539 7 I N 7.266 127.595 120.570 -0.401 0.000 2.315 7 I HA 0.178 4.348 4.170 -0.000 0.000 0.291 7 I C -0.800 175.199 176.117 -0.196 0.000 1.006 7 I CA -0.646 60.532 61.300 -0.203 0.000 1.265 7 I CB 1.011 38.907 38.000 -0.173 0.000 1.387 7 I HN 0.288 nan 8.210 nan 0.000 0.475 8 V N 9.154 129.074 119.914 0.009 0.000 2.311 8 V HA 0.263 4.383 4.120 -0.000 0.000 0.275 8 V C -2.094 173.994 176.094 -0.010 0.000 1.022 8 V CA -1.816 60.510 62.300 0.044 0.000 0.830 8 V CB 1.015 32.904 31.823 0.110 0.000 1.012 8 V HN 0.567 nan 8.190 nan 0.000 0.452 9 P HA 0.139 nan 4.420 nan 0.000 0.262 9 P C 1.034 178.311 177.300 -0.039 0.000 1.182 9 P CA 1.220 64.298 63.100 -0.036 0.000 0.761 9 P CB 0.521 32.199 31.700 -0.037 0.000 0.795 10 G N 1.747 110.528 108.800 -0.030 0.000 2.166 10 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 10 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 10 G C 0.209 175.053 174.900 -0.092 0.000 0.986 10 G CA 0.365 45.440 45.100 -0.041 0.000 0.683 10 G HN 0.729 nan 8.290 nan 0.000 0.527 11 E N -0.179 119.982 120.200 -0.066 0.000 2.404 11 E HA 0.379 4.729 4.350 -0.000 0.000 0.261 11 E C -0.332 176.278 176.600 0.017 0.000 1.074 11 E CA -0.621 55.723 56.400 -0.093 0.000 0.917 11 E CB 0.651 30.343 29.700 -0.014 0.000 0.965 11 E HN 0.245 nan 8.360 nan 0.000 0.433 12 Y N 0.922 121.232 120.300 0.017 0.000 2.307 12 Y HA 0.301 4.851 4.550 -0.000 0.000 0.324 12 Y C 0.470 176.379 175.900 0.014 0.000 1.238 12 Y CA -0.989 57.119 58.100 0.013 0.000 1.280 12 Y CB 1.141 39.608 38.460 0.011 0.000 1.248 12 Y HN 0.441 nan 8.280 nan 0.000 0.508 13 R N 1.981 122.591 120.500 0.183 0.000 2.443 13 R HA 0.385 4.725 4.340 -0.000 0.000 0.287 13 R C -1.068 175.265 176.300 0.056 0.000 1.425 13 R CA -0.588 55.571 56.100 0.098 0.000 1.300 13 R CB 0.803 31.144 30.300 0.068 0.000 1.129 13 R HN 0.541 nan 8.270 nan 0.000 0.577 14 V N 0.140 120.084 119.914 0.051 0.000 2.924 14 V HA 0.521 4.641 4.120 -0.000 0.000 0.305 14 V C 0.935 177.028 176.094 -0.001 0.000 1.073 14 V CA -0.696 61.602 62.300 -0.002 0.000 1.098 14 V CB 0.935 32.756 31.823 -0.004 0.000 1.000 14 V HN 0.639 nan 8.190 nan 0.000 0.484 15 A N 3.082 125.891 122.820 -0.017 0.000 2.325 15 A HA 0.390 4.710 4.320 -0.000 0.000 0.260 15 A C 0.546 178.127 177.584 -0.005 0.000 1.133 15 A CA -0.363 51.668 52.037 -0.010 0.000 0.801 15 A CB -0.082 18.908 19.000 -0.016 0.000 1.092 15 A HN 0.966 nan 8.150 nan 0.000 0.504 16 E N -0.812 119.386 120.200 -0.003 0.000 2.314 16 E HA 0.503 4.853 4.350 -0.000 0.000 0.262 16 E C 0.479 177.076 176.600 -0.005 0.000 1.093 16 E CA 0.881 57.280 56.400 -0.002 0.000 0.908 16 E CB 1.086 30.786 29.700 0.000 0.000 1.091 16 E HN 1.401 nan 8.360 nan 0.000 0.425 17 G N 1.086 109.884 108.800 -0.003 0.000 2.422 17 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.607 17 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.607 17 G C -1.115 173.782 174.900 -0.005 0.000 1.270 17 G CA -0.764 44.333 45.100 -0.005 0.000 0.992 17 G HN 0.447 nan 8.290 nan 0.000 0.499 18 E N -1.007 119.190 120.200 -0.006 0.000 2.383 18 E HA 0.548 4.898 4.350 -0.000 0.000 0.275 18 E C -0.745 175.851 176.600 -0.007 0.000 0.918 18 E CA -1.053 55.344 56.400 -0.005 0.000 0.764 18 E CB 2.118 31.816 29.700 -0.004 0.000 1.252 18 E HN 0.388 nan 8.360 nan 0.000 0.449 19 I N 1.980 122.546 120.570 -0.006 0.000 2.312 19 I HA 0.162 4.332 4.170 -0.000 0.000 0.290 19 I C 0.159 176.274 176.117 -0.003 0.000 1.008 19 I CA -0.241 61.056 61.300 -0.006 0.000 1.226 19 I CB 0.964 38.961 38.000 -0.006 0.000 1.371 19 I HN 0.613 nan 8.210 nan 0.000 0.468 20 E N 7.656 127.855 120.200 -0.003 0.000 2.152 20 E HA 0.328 4.678 4.350 -0.000 0.000 0.285 20 E C -0.275 176.325 176.600 0.000 0.000 1.043 20 E CA -0.552 55.846 56.400 -0.003 0.000 0.839 20 E CB 0.858 30.556 29.700 -0.004 0.000 1.069 20 E HN 0.599 nan 8.360 nan 0.000 0.399 21 I N 1.808 122.379 120.570 0.002 0.000 2.662 21 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 21 I C -0.141 175.978 176.117 0.002 0.000 1.046 21 I CA -0.890 60.415 61.300 0.008 0.000 1.361 21 I CB 0.838 38.847 38.000 0.014 0.000 1.429 21 I HN 0.540 nan 8.210 nan 0.000 0.558 22 N N 2.128 120.833 118.700 0.008 0.000 2.714 22 N HA -0.198 4.542 4.740 -0.000 0.000 0.252 22 N C -0.038 175.469 175.510 -0.004 0.000 1.014 22 N CA 1.010 54.061 53.050 0.001 0.000 0.735 22 N CB -1.418 37.060 38.487 -0.014 0.000 0.924 22 N HN 0.928 nan 8.380 nan 0.000 0.540 23 A N -0.375 122.444 122.820 -0.001 0.000 2.462 23 A HA 0.515 4.835 4.320 -0.000 0.000 0.243 23 A C 1.634 179.216 177.584 -0.004 0.000 1.076 23 A CA 0.847 52.882 52.037 -0.004 0.000 0.773 23 A CB 0.044 19.043 19.000 -0.002 0.000 1.010 23 A HN 1.349 nan 8.150 nan 0.000 0.493 24 G N 1.589 110.385 108.800 -0.006 0.000 2.184 24 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.264 24 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.264 24 G C 0.293 175.189 174.900 -0.007 0.000 0.975 24 G CA 0.689 45.786 45.100 -0.006 0.000 0.642 24 G HN 0.968 nan 8.290 nan 0.000 0.536 25 R N 0.421 120.915 120.500 -0.010 0.000 2.532 25 R HA 0.521 4.861 4.340 -0.000 0.000 0.295 25 R C 0.218 176.508 176.300 -0.017 0.000 0.968 25 R CA -0.786 55.306 56.100 -0.013 0.000 0.916 25 R CB 1.468 31.759 30.300 -0.015 0.000 1.124 25 R HN 0.384 nan 8.270 nan 0.000 0.463 26 E N 2.564 122.754 120.200 -0.016 0.000 2.452 26 E HA -0.066 4.284 4.350 -0.000 0.000 0.261 26 E C -0.799 175.785 176.600 -0.027 0.000 0.987 26 E CA 0.498 56.887 56.400 -0.018 0.000 0.926 26 E CB 0.626 30.318 29.700 -0.015 0.000 0.934 26 E HN 0.268 nan 8.360 nan 0.000 0.452 27 K N 2.432 122.814 120.400 -0.030 0.000 2.164 27 K HA 0.407 4.727 4.320 -0.000 0.000 0.258 27 K C -1.107 175.466 176.600 -0.045 0.000 0.951 27 K CA -0.657 55.605 56.287 -0.043 0.000 0.844 27 K CB 2.152 34.628 32.500 -0.041 0.000 1.099 27 K HN 0.376 nan 8.250 nan 0.000 0.435 28 T N 1.142 115.659 114.554 -0.062 0.000 2.928 28 T HA 0.243 4.593 4.350 -0.000 0.000 0.296 28 T C -0.750 173.899 174.700 -0.085 0.000 1.000 28 T CA -0.684 61.380 62.100 -0.061 0.000 0.989 28 T CB 1.673 70.507 68.868 -0.057 0.000 1.005 28 T HN 0.369 nan 8.240 nan 0.000 0.442 29 T N 4.343 118.858 114.554 -0.064 0.000 2.767 29 T HA 0.705 5.055 4.350 -0.000 0.000 0.288 29 T C 0.162 174.826 174.700 -0.059 0.000 0.963 29 T CA -0.514 61.544 62.100 -0.070 0.000 1.019 29 T CB -0.011 68.829 68.868 -0.047 0.000 0.923 29 T HN 0.617 nan 8.240 nan 0.000 0.468 30 I N 0.017 120.539 120.570 -0.080 0.000 2.934 30 I HA 0.702 4.872 4.170 -0.000 0.000 0.306 30 I C -0.655 175.460 176.117 -0.004 0.000 1.110 30 I CA -1.575 59.704 61.300 -0.035 0.000 1.019 30 I CB 2.172 40.151 38.000 -0.034 0.000 1.227 30 I HN 0.274 nan 8.210 nan 0.000 0.434 31 R N 2.631 123.163 120.500 0.054 0.000 2.312 31 R HA 0.764 5.104 4.340 -0.000 0.000 0.311 31 R C -1.270 175.119 176.300 0.149 0.000 1.004 31 R CA -0.819 55.336 56.100 0.092 0.000 0.902 31 R CB 2.124 32.475 30.300 0.084 0.000 1.073 31 R HN 0.503 nan 8.270 nan 0.000 0.457 32 V N 1.311 121.339 119.914 0.191 0.000 2.709 32 V HA 0.353 4.473 4.120 -0.000 0.000 0.308 32 V C -0.498 175.702 176.094 0.177 0.000 1.062 32 V CA -0.693 61.721 62.300 0.190 0.000 0.901 32 V CB 2.138 34.034 31.823 0.121 0.000 1.003 32 V HN 0.735 nan 8.190 nan 0.000 0.425 33 S N 2.868 118.617 115.700 0.082 0.000 2.502 33 S HA 0.449 4.919 4.470 -0.000 0.000 0.304 33 S C -0.585 173.992 174.600 -0.037 0.000 1.097 33 S CA -0.615 57.625 58.200 0.067 0.000 1.045 33 S CB 1.134 64.378 63.200 0.072 0.000 1.019 33 S HN 0.795 nan 8.310 nan 0.000 0.481 34 N N 2.681 121.380 118.700 -0.002 0.000 2.439 34 N HA 0.116 4.856 4.740 -0.000 0.000 0.243 34 N C 1.065 176.577 175.510 0.004 0.000 1.088 34 N CA -0.055 52.976 53.050 -0.032 0.000 0.940 34 N CB 1.016 39.535 38.487 0.052 0.000 1.180 34 N HN 0.708 nan 8.380 nan 0.000 0.505 35 T N -0.240 114.304 114.554 -0.017 0.000 3.129 35 T HA 0.212 4.562 4.350 -0.000 0.000 0.251 35 T C 0.992 175.683 174.700 -0.015 0.000 1.117 35 T CA -0.056 62.038 62.100 -0.010 0.000 1.034 35 T CB -0.114 68.742 68.868 -0.021 0.000 0.968 35 T HN 0.299 nan 8.240 nan 0.000 0.526 36 G N 1.450 110.239 108.800 -0.018 0.000 2.543 36 G HA2 0.430 4.390 3.960 -0.000 0.000 0.290 36 G HA3 0.430 4.390 3.960 -0.000 0.000 0.290 36 G C 0.018 174.918 174.900 -0.000 0.000 1.310 36 G CA -0.072 45.018 45.100 -0.017 0.000 1.025 36 G HN 0.396 nan 8.290 nan 0.000 0.502 37 D N -2.091 118.308 120.400 -0.001 0.000 2.440 37 D HA 0.161 4.801 4.640 -0.000 0.000 0.216 37 D C 0.698 177.005 176.300 0.012 0.000 1.150 37 D CA -0.265 53.739 54.000 0.007 0.000 0.832 37 D CB 0.408 41.209 40.800 0.002 0.000 0.992 37 D HN 0.216 nan 8.370 nan 0.000 0.502 38 R N 0.259 120.767 120.500 0.014 0.000 2.795 38 R HA 0.564 4.903 4.340 -0.000 0.000 0.275 38 R C -2.803 173.517 176.300 0.033 0.000 0.981 38 R CA -1.957 54.155 56.100 0.020 0.000 0.917 38 R CB 1.926 32.233 30.300 0.012 0.000 1.202 38 R HN -0.077 nan 8.270 nan 0.000 0.469 39 P HA 0.175 nan 4.420 nan 0.000 0.271 39 P C -0.758 176.588 177.300 0.075 0.000 1.218 39 P CA 0.048 63.190 63.100 0.069 0.000 0.780 39 P CB 0.628 32.365 31.700 0.062 0.000 0.901 40 I N 2.062 122.704 120.570 0.121 0.000 2.447 40 I HA 0.318 4.488 4.170 -0.000 0.000 0.287 40 I C 0.041 176.284 176.117 0.211 0.000 1.023 40 I CA -0.553 60.820 61.300 0.121 0.000 1.083 40 I CB 1.912 39.949 38.000 0.062 0.000 1.245 40 I HN 0.267 nan 8.210 nan 0.000 0.434 41 Q N 5.932 125.820 119.800 0.147 0.000 2.333 41 Q HA 0.584 4.924 4.340 -0.000 0.000 0.268 41 Q C -1.778 174.305 176.000 0.138 0.000 1.007 41 Q CA -0.633 55.261 55.803 0.152 0.000 0.810 41 Q CB 2.179 30.971 28.738 0.090 0.000 1.264 41 Q HN 0.501 nan 8.270 nan 0.000 0.452 42 V N 3.459 123.484 119.914 0.184 0.000 2.398 42 V HA 0.607 4.727 4.120 -0.000 0.000 0.286 42 V C 0.684 176.865 176.094 0.145 0.000 1.026 42 V CA -0.483 61.911 62.300 0.157 0.000 0.868 42 V CB 1.341 33.298 31.823 0.224 0.000 0.982 42 V HN 0.886 nan 8.190 nan 0.000 0.443 43 G N 2.382 111.255 108.800 0.120 0.000 2.537 43 G HA2 0.356 4.316 3.960 -0.000 0.000 0.273 43 G HA3 0.356 4.316 3.960 -0.000 0.000 0.273 43 G C 1.126 176.116 174.900 0.150 0.000 1.189 43 G CA 0.290 45.465 45.100 0.124 0.000 0.881 43 G HN 0.904 nan 8.290 nan 0.000 0.535 44 S N -0.618 115.181 115.700 0.166 0.000 2.399 44 S HA -0.150 4.320 4.470 -0.000 0.000 0.231 44 S C 1.401 176.044 174.600 0.072 0.000 1.022 44 S CA 1.521 59.811 58.200 0.150 0.000 0.983 44 S CB -0.249 63.089 63.200 0.231 0.000 0.803 44 S HN 0.613 nan 8.310 nan 0.000 0.480 45 H N -0.055 119.063 119.070 0.081 0.000 2.528 45 H HA 0.522 5.078 4.556 -0.000 0.000 0.282 45 H C -0.166 175.218 175.328 0.094 0.000 1.097 45 H CA -0.589 55.506 56.048 0.078 0.000 1.121 45 H CB 0.253 30.048 29.762 0.055 0.000 1.590 45 H HN 0.430 nan 8.280 nan 0.000 0.553 46 I N 1.104 121.778 120.570 0.172 0.000 2.395 46 I HA 0.063 4.233 4.170 -0.000 0.000 0.289 46 I C 0.290 176.521 176.117 0.190 0.000 1.023 46 I CA -0.573 60.818 61.300 0.151 0.000 1.350 46 I CB 0.421 38.480 38.000 0.098 0.000 1.409 46 I HN 0.336 nan 8.210 nan 0.000 0.507 47 H N 7.008 126.115 119.070 0.062 0.000 3.216 47 H HA -0.160 4.396 4.556 -0.000 0.000 0.283 47 H C 0.294 175.674 175.328 0.087 0.000 0.921 47 H CA 0.321 56.406 56.048 0.062 0.000 1.419 47 H CB 0.476 30.249 29.762 0.019 0.000 1.460 47 H HN 0.759 nan 8.280 nan 0.000 0.553 48 F N 4.541 124.519 119.950 0.047 0.000 2.216 48 F HA -0.186 4.341 4.527 -0.000 0.000 0.300 48 F C 2.189 177.987 175.800 -0.004 0.000 1.085 48 F CA 1.264 59.247 58.000 -0.029 0.000 1.326 48 F CB -0.115 38.842 39.000 -0.072 0.000 1.027 48 F HN 0.460 nan 8.300 nan 0.000 0.497 49 V N 0.254 120.122 119.914 -0.077 0.000 2.867 49 V HA -0.205 3.915 4.120 -0.000 0.000 0.260 49 V C 1.428 177.389 176.094 -0.222 0.000 1.099 49 V CA 1.944 64.195 62.300 -0.082 0.000 1.122 49 V CB -0.458 31.204 31.823 -0.267 0.000 0.708 49 V HN 0.375 nan 8.190 nan 0.000 0.490 50 E N 0.282 120.316 120.200 -0.276 0.000 2.444 50 E HA 0.112 4.462 4.350 -0.000 0.000 0.191 50 E C 0.612 177.164 176.600 -0.081 0.000 1.041 50 E CA 0.102 56.363 56.400 -0.232 0.000 0.883 50 E CB 0.510 30.120 29.700 -0.151 0.000 1.024 50 E HN 0.678 nan 8.360 nan 0.000 0.470 51 V N -0.253 119.599 119.914 -0.104 0.000 3.185 51 V HA 0.085 4.205 4.120 -0.000 0.000 0.305 51 V C 0.717 176.855 176.094 0.074 0.000 1.090 51 V CA -1.215 61.029 62.300 -0.094 0.000 1.107 51 V CB 0.568 32.182 31.823 -0.349 0.000 1.061 51 V HN 0.077 nan 8.190 nan 0.000 0.480 52 N N 1.495 120.207 118.700 0.019 0.000 2.052 52 N HA -0.137 4.603 4.740 -0.000 0.000 0.283 52 N C 1.004 176.490 175.510 -0.040 0.000 1.272 52 N CA 0.912 53.959 53.050 -0.005 0.000 0.810 52 N CB 0.301 38.758 38.487 -0.049 0.000 1.042 52 N HN 0.828 nan 8.380 nan 0.000 0.483 53 K N 2.636 122.896 120.400 -0.234 0.000 2.152 53 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 53 K C 1.068 177.540 176.600 -0.213 0.000 1.048 53 K CA 1.196 57.227 56.287 -0.426 0.000 0.933 53 K CB 0.126 32.202 32.500 -0.708 0.000 0.721 53 K HN 0.637 nan 8.250 nan 0.000 0.447 54 E N 0.631 120.740 120.200 -0.153 0.000 2.482 54 E HA -0.030 4.320 4.350 -0.000 0.000 0.196 54 E C 0.136 176.687 176.600 -0.083 0.000 1.047 54 E CA 0.258 56.594 56.400 -0.107 0.000 0.869 54 E CB 0.063 29.710 29.700 -0.088 0.000 0.836 54 E HN 0.301 nan 8.360 nan 0.000 0.520 55 L N 2.285 123.463 121.223 -0.075 0.000 2.361 55 L HA 0.105 4.445 4.340 -0.000 0.000 0.278 55 L C -0.068 176.829 176.870 0.045 0.000 1.113 55 L CA -0.496 54.314 54.840 -0.049 0.000 0.849 55 L CB 0.359 42.371 42.059 -0.077 0.000 1.155 55 L HN 0.029 nan 8.230 nan 0.000 0.452 56 L N 6.865 128.117 121.223 0.049 0.000 2.264 56 L HA 0.636 4.976 4.340 -0.000 0.000 0.289 56 L C -0.581 176.410 176.870 0.203 0.000 1.044 56 L CA 0.149 55.008 54.840 0.033 0.000 0.807 56 L CB 0.488 42.553 42.059 0.009 0.000 1.192 56 L HN 0.431 nan 8.230 nan 0.000 0.425 57 F N 1.470 121.425 119.950 0.008 0.000 2.807 57 F HA 0.344 4.870 4.527 -0.000 0.000 0.316 57 F C -0.890 174.935 175.800 0.042 0.000 1.162 57 F CA -1.378 56.648 58.000 0.043 0.000 0.910 57 F CB 0.432 39.492 39.000 0.101 0.000 1.314 57 F HN 0.343 nan 8.300 nan 0.000 0.454 58 D N 1.928 122.444 120.400 0.194 0.000 2.385 58 D HA 0.134 4.774 4.640 -0.000 0.000 0.260 58 D C 1.188 177.528 176.300 0.066 0.000 1.326 58 D CA 0.225 54.267 54.000 0.069 0.000 1.023 58 D CB 0.559 41.426 40.800 0.112 0.000 1.083 58 D HN 0.516 nan 8.370 nan 0.000 0.517 59 R N 2.914 123.260 120.500 -0.257 0.000 2.139 59 R HA -0.165 4.175 4.340 -0.000 0.000 0.243 59 R C 1.774 178.081 176.300 0.012 0.000 1.145 59 R CA 1.185 57.118 56.100 -0.278 0.000 0.976 59 R CB -0.565 29.521 30.300 -0.356 0.000 0.866 59 R HN 0.499 nan 8.270 nan 0.000 0.449 60 A N 1.338 124.164 122.820 0.010 0.000 1.978 60 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 60 A C 1.636 179.273 177.584 0.088 0.000 1.170 60 A CA 1.202 53.262 52.037 0.038 0.000 0.636 60 A CB -0.128 18.884 19.000 0.018 0.000 0.810 60 A HN 0.158 nan 8.150 nan 0.000 0.448 61 E N -0.471 119.813 120.200 0.140 0.000 2.502 61 E HA 0.014 4.364 4.350 -0.000 0.000 0.194 61 E C 1.575 178.276 176.600 0.167 0.000 1.062 61 E CA 0.699 57.179 56.400 0.133 0.000 0.867 61 E CB -0.169 29.603 29.700 0.121 0.000 0.888 61 E HN 0.595 nan 8.360 nan 0.000 0.510 62 G N 0.368 109.341 108.800 0.289 0.000 3.020 62 G HA2 0.119 4.079 3.960 -0.000 0.000 0.217 62 G HA3 0.119 4.079 3.960 -0.000 0.000 0.217 62 G C 0.750 175.762 174.900 0.187 0.000 1.144 62 G CA -0.363 44.931 45.100 0.323 0.000 0.760 62 G HN 0.093 nan 8.290 nan 0.000 0.548 63 I N 1.332 121.983 120.570 0.134 0.000 2.556 63 I HA 0.312 4.482 4.170 -0.000 0.000 0.284 63 I C 1.513 177.787 176.117 0.262 0.000 1.114 63 I CA 0.993 62.396 61.300 0.171 0.000 1.418 63 I CB 0.959 39.019 38.000 0.100 0.000 1.394 63 I HN 0.241 nan 8.210 nan 0.000 0.552 64 G N 4.955 114.050 108.800 0.491 0.000 2.160 64 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.251 64 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.251 64 G C 0.168 175.138 174.900 0.117 0.000 1.008 64 G CA -0.087 45.104 45.100 0.151 0.000 0.724 64 G HN 0.654 nan 8.290 nan 0.000 0.514 65 R N -1.123 119.510 120.500 0.222 0.000 2.817 65 R HA 0.839 5.179 4.340 -0.000 0.000 0.268 65 R C 0.306 176.704 176.300 0.164 0.000 1.027 65 R CA -0.811 55.360 56.100 0.117 0.000 0.928 65 R CB 1.471 31.805 30.300 0.056 0.000 1.228 65 R HN 0.502 nan 8.270 nan 0.000 0.469 66 R N 0.062 120.589 120.500 0.046 0.000 2.795 66 R HA 0.452 4.792 4.340 -0.000 0.000 0.268 66 R C -1.156 175.111 176.300 -0.055 0.000 1.041 66 R CA -1.019 55.118 56.100 0.060 0.000 0.927 66 R CB 0.633 30.914 30.300 -0.032 0.000 1.235 66 R HN 0.262 nan 8.270 nan 0.000 0.463 67 L N 1.403 122.618 121.223 -0.014 0.000 2.490 67 L HA 0.102 4.442 4.340 -0.000 0.000 0.274 67 L C 0.327 177.140 176.870 -0.095 0.000 1.201 67 L CA -0.183 54.608 54.840 -0.083 0.000 0.869 67 L CB 0.236 42.306 42.059 0.018 0.000 1.123 67 L HN 0.626 nan 8.230 nan 0.000 0.484 68 N N 5.113 123.753 118.700 -0.100 0.000 3.245 68 N HA 0.287 5.027 4.740 -0.000 0.000 0.296 68 N C -0.884 174.597 175.510 -0.048 0.000 1.254 68 N CA -0.166 52.839 53.050 -0.076 0.000 1.190 68 N CB -0.281 38.163 38.487 -0.073 0.000 1.460 68 N HN 0.455 nan 8.380 nan 0.000 0.538 69 I N -2.778 117.774 120.570 -0.029 0.000 2.969 69 I HA 0.707 4.877 4.170 -0.000 0.000 0.307 69 I C -2.605 173.528 176.117 0.025 0.000 1.149 69 I CA -2.890 58.407 61.300 -0.005 0.000 1.008 69 I CB 1.916 39.917 38.000 0.002 0.000 1.232 69 I HN -0.100 nan 8.210 nan 0.000 0.435 70 P HA -0.008 nan 4.420 nan 0.000 0.264 70 P C -0.157 177.195 177.300 0.088 0.000 1.183 70 P CA 0.153 63.283 63.100 0.049 0.000 0.763 70 P CB 0.528 32.248 31.700 0.033 0.000 0.807 71 S N 2.886 118.657 115.700 0.119 0.000 2.596 71 S HA 0.260 4.730 4.470 -0.000 0.000 0.298 71 S C 1.423 176.071 174.600 0.081 0.000 1.255 71 S CA 0.983 59.275 58.200 0.154 0.000 1.083 71 S CB -1.351 61.904 63.200 0.092 0.000 0.837 71 S HN 0.905 nan 8.310 nan 0.000 0.499 72 G N 3.132 111.989 108.800 0.094 0.000 2.179 72 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 72 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 72 G C 0.267 175.202 174.900 0.059 0.000 0.990 72 G CA 0.412 45.546 45.100 0.057 0.000 0.646 72 G HN 1.418 nan 8.290 nan 0.000 0.517 73 T N -1.748 112.847 114.554 0.069 0.000 2.880 73 T HA 0.960 5.310 4.350 -0.000 0.000 0.279 73 T C 0.191 174.927 174.700 0.061 0.000 0.990 73 T CA 0.493 62.623 62.100 0.051 0.000 0.938 73 T CB 2.292 71.181 68.868 0.036 0.000 1.206 73 T HN 1.919 nan 8.240 nan 0.000 0.573 74 A N -0.434 122.413 122.820 0.044 0.000 2.602 74 A HA 0.853 5.173 4.320 -0.000 0.000 0.290 74 A C -0.998 176.600 177.584 0.024 0.000 1.114 74 A CA -0.792 51.278 52.037 0.056 0.000 0.683 74 A CB 0.979 20.016 19.000 0.062 0.000 1.281 74 A HN 1.528 nan 8.150 nan 0.000 0.416 75 A N 0.561 123.403 122.820 0.037 0.000 2.303 75 A HA 0.748 5.068 4.320 -0.000 0.000 0.320 75 A C -0.105 177.423 177.584 -0.094 0.000 1.192 75 A CA -0.498 51.498 52.037 -0.068 0.000 0.821 75 A CB 0.601 19.565 19.000 -0.060 0.000 1.188 75 A HN 0.841 nan 8.150 nan 0.000 0.492 76 R N 2.443 122.817 120.500 -0.211 0.000 2.338 76 R HA 0.591 4.931 4.340 -0.000 0.000 0.317 76 R C -1.896 174.264 176.300 -0.233 0.000 0.968 76 R CA -0.367 55.674 56.100 -0.100 0.000 0.849 76 R CB 0.580 30.853 30.300 -0.044 0.000 1.128 76 R HN 0.556 nan 8.270 nan 0.000 0.448 77 F N 3.520 123.486 119.950 0.028 0.000 2.375 77 F HA 0.302 4.829 4.527 -0.000 0.000 0.361 77 F C 0.424 176.237 175.800 0.022 0.000 1.117 77 F CA -0.827 57.190 58.000 0.028 0.000 1.037 77 F CB 1.275 40.297 39.000 0.037 0.000 1.192 77 F HN 0.307 nan 8.300 nan 0.000 0.452 78 E N 3.384 123.677 120.200 0.155 0.000 2.392 78 E HA 0.180 4.530 4.350 -0.000 0.000 0.256 78 E C -2.420 174.247 176.600 0.112 0.000 1.145 78 E CA -2.082 54.380 56.400 0.103 0.000 0.929 78 E CB -0.023 29.713 29.700 0.060 0.000 0.998 78 E HN 0.191 nan 8.360 nan 0.000 0.442 79 P HA 0.003 nan 4.420 nan 0.000 0.263 79 P C 0.701 178.035 177.300 0.058 0.000 1.195 79 P CA 1.121 64.255 63.100 0.057 0.000 0.762 79 P CB 0.174 31.896 31.700 0.037 0.000 0.799 80 G N 2.099 110.934 108.800 0.058 0.000 2.205 80 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.261 80 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.261 80 G C 0.212 175.159 174.900 0.079 0.000 0.980 80 G CA 0.005 45.138 45.100 0.055 0.000 0.632 80 G HN 0.615 nan 8.290 nan 0.000 0.533 81 E N 1.048 121.317 120.200 0.115 0.000 2.290 81 E HA 0.415 4.765 4.350 -0.000 0.000 0.277 81 E C 0.129 176.854 176.600 0.208 0.000 1.035 81 E CA -0.320 56.165 56.400 0.141 0.000 0.873 81 E CB 0.317 30.105 29.700 0.147 0.000 1.029 81 E HN 0.437 nan 8.360 nan 0.000 0.419 82 E N 6.273 126.568 120.200 0.159 0.000 2.171 82 E HA 0.381 4.731 4.350 -0.000 0.000 0.271 82 E C -0.796 175.903 176.600 0.164 0.000 0.916 82 E CA -0.622 55.887 56.400 0.182 0.000 0.774 82 E CB 0.964 30.733 29.700 0.116 0.000 1.128 82 E HN 0.619 nan 8.360 nan 0.000 0.403 83 M N 1.350 121.083 119.600 0.221 0.000 2.721 83 M HA 0.505 4.985 4.480 -0.000 0.000 0.271 83 M C -1.442 174.927 176.300 0.116 0.000 1.259 83 M CA -0.940 54.426 55.300 0.109 0.000 0.835 83 M CB 2.077 34.677 32.600 0.000 0.000 1.689 83 M HN 0.234 nan 8.290 nan 0.000 0.470 84 E N 1.478 121.702 120.200 0.040 0.000 2.266 84 E HA 0.608 4.958 4.350 -0.000 0.000 0.277 84 E C -0.866 175.724 176.600 -0.017 0.000 1.018 84 E CA -0.850 55.562 56.400 0.020 0.000 0.840 84 E CB 2.486 32.185 29.700 -0.002 0.000 1.082 84 E HN 0.553 nan 8.360 nan 0.000 0.395 85 V N -0.465 119.424 119.914 -0.042 0.000 3.040 85 V HA 0.513 4.633 4.120 -0.000 0.000 0.312 85 V C -0.566 175.444 176.094 -0.139 0.000 1.115 85 V CA -1.001 61.243 62.300 -0.093 0.000 0.998 85 V CB 1.924 33.686 31.823 -0.102 0.000 1.042 85 V HN 0.720 nan 8.190 nan 0.000 0.433 86 E N 2.101 122.220 120.200 -0.135 0.000 2.166 86 E HA 0.637 4.987 4.350 -0.000 0.000 0.275 86 E C -1.311 175.180 176.600 -0.182 0.000 0.941 86 E CA -0.734 55.585 56.400 -0.136 0.000 0.784 86 E CB 1.649 31.295 29.700 -0.089 0.000 1.115 86 E HN 0.765 nan 8.360 nan 0.000 0.399 87 L N 2.589 123.688 121.223 -0.205 0.000 2.352 87 L HA 0.511 4.851 4.340 -0.000 0.000 0.269 87 L C 0.513 177.309 176.870 -0.125 0.000 1.034 87 L CA -0.672 54.039 54.840 -0.214 0.000 0.806 87 L CB 1.840 43.737 42.059 -0.270 0.000 1.244 87 L HN 0.527 nan 8.230 nan 0.000 0.447 88 T N -0.634 113.858 114.554 -0.104 0.000 2.910 88 T HA 0.333 4.683 4.350 -0.000 0.000 0.287 88 T C -0.718 173.950 174.700 -0.053 0.000 1.050 88 T CA -0.670 61.388 62.100 -0.070 0.000 1.011 88 T CB 1.453 70.281 68.868 -0.067 0.000 1.195 88 T HN 0.448 nan 8.240 nan 0.000 0.540 89 E N 1.910 122.089 120.200 -0.036 0.000 2.331 89 E HA 0.311 4.661 4.350 -0.000 0.000 0.272 89 E C 0.052 176.637 176.600 -0.026 0.000 1.036 89 E CA -0.280 56.107 56.400 -0.021 0.000 0.864 89 E CB 0.869 30.560 29.700 -0.014 0.000 1.035 89 E HN 0.525 nan 8.360 nan 0.000 0.408 90 L N 1.260 122.470 121.223 -0.022 0.000 2.492 90 L HA 0.144 4.484 4.340 -0.000 0.000 0.280 90 L C 1.215 178.073 176.870 -0.019 0.000 1.240 90 L CA 0.306 55.127 54.840 -0.031 0.000 0.831 90 L CB 0.150 42.169 42.059 -0.066 0.000 1.100 90 L HN 0.592 nan 8.230 nan 0.000 0.505 91 G N -0.430 108.368 108.800 -0.003 0.000 3.135 91 G HA2 0.608 4.568 3.960 -0.000 0.000 0.159 91 G HA3 0.608 4.568 3.960 -0.000 0.000 0.159 91 G C 0.228 175.132 174.900 0.008 0.000 1.244 91 G CA -0.108 44.995 45.100 0.005 0.000 0.965 91 G HN 0.989 nan 8.290 nan 0.000 0.599 92 G N 0.253 109.062 108.800 0.016 0.000 2.611 92 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.301 92 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.301 92 G C 0.927 175.835 174.900 0.014 0.000 1.233 92 G CA 0.725 45.836 45.100 0.019 0.000 0.993 92 G HN 0.740 nan 8.290 nan 0.000 0.553 93 N N 1.690 120.403 118.700 0.021 0.000 2.515 93 N HA 0.023 4.763 4.740 -0.000 0.000 0.185 93 N C 1.087 176.595 175.510 -0.003 0.000 1.109 93 N CA 0.904 53.966 53.050 0.020 0.000 0.903 93 N CB -0.112 38.404 38.487 0.048 0.000 0.969 93 N HN 0.646 nan 8.380 nan 0.000 0.450 94 R N 0.742 121.228 120.500 -0.023 0.000 3.264 94 R HA -0.171 4.169 4.340 -0.000 0.000 0.251 94 R C -0.970 175.266 176.300 -0.106 0.000 0.971 94 R CA 0.664 56.726 56.100 -0.064 0.000 0.658 94 R CB -1.731 28.541 30.300 -0.048 0.000 1.095 94 R HN 0.423 nan 8.270 nan 0.000 0.443 95 E N -0.421 119.707 120.200 -0.121 0.000 2.288 95 E HA 0.590 4.940 4.350 -0.000 0.000 0.268 95 E C -0.823 175.586 176.600 -0.318 0.000 0.885 95 E CA -1.013 55.247 56.400 -0.235 0.000 0.767 95 E CB 2.800 32.437 29.700 -0.105 0.000 1.220 95 E HN -0.040 nan 8.360 nan 0.000 0.427 96 V N 2.974 122.566 119.914 -0.537 0.000 2.638 96 V HA 0.483 4.603 4.120 -0.000 0.000 0.306 96 V C -1.244 174.532 176.094 -0.530 0.000 1.052 96 V CA -0.771 61.299 62.300 -0.384 0.000 0.885 96 V CB 0.944 32.575 31.823 -0.320 0.000 0.999 96 V HN 0.533 nan 8.190 nan 0.000 0.424 97 F N 2.027 121.977 119.950 0.001 0.000 2.546 97 F HA 0.861 5.388 4.527 0.000 0.000 0.320 97 F C 0.961 176.773 175.800 0.021 0.000 1.076 97 F CA 0.499 58.505 58.000 0.010 0.000 0.928 97 F CB 2.053 41.056 39.000 0.005 0.000 1.189 97 F HN 0.882 nan 8.300 nan 0.000 0.465 98 G N 2.285 111.198 108.800 0.188 0.000 2.547 98 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.271 98 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.271 98 G C 0.670 175.621 174.900 0.084 0.000 1.209 98 G CA 0.124 45.296 45.100 0.120 0.000 0.959 98 G HN 1.040 nan 8.290 nan 0.000 0.563 99 I N -2.444 118.172 120.570 0.077 0.000 4.902 99 I HA -0.359 3.811 4.170 -0.000 0.000 0.038 99 I C 1.855 178.003 176.117 0.051 0.000 0.635 99 I CA 2.352 63.691 61.300 0.064 0.000 0.240 99 I CB -1.662 36.380 38.000 0.070 0.000 0.337 99 I HN 0.918 nan 8.210 nan 0.000 0.150 100 S N 0.270 115.986 115.700 0.028 0.000 2.557 100 S HA 0.091 4.561 4.470 -0.000 0.000 0.223 100 S C 0.029 174.626 174.600 -0.005 0.000 0.969 100 S CA 0.423 58.636 58.200 0.022 0.000 0.927 100 S CB 0.175 63.363 63.200 -0.020 0.000 0.806 100 S HN 0.596 nan 8.310 nan 0.000 0.489 101 D N 0.824 121.228 120.400 0.006 0.000 2.772 101 D HA -0.142 4.498 4.640 -0.000 0.000 0.233 101 D C 0.502 176.780 176.300 -0.036 0.000 1.143 101 D CA 0.401 54.406 54.000 0.008 0.000 0.700 101 D CB -1.383 39.434 40.800 0.029 0.000 1.076 101 D HN 0.390 nan 8.370 nan 0.000 0.430 102 L N -0.952 120.218 121.223 -0.087 0.000 2.416 102 L HA 0.002 4.342 4.340 -0.000 0.000 0.216 102 L C 2.167 178.991 176.870 -0.078 0.000 1.098 102 L CA 0.947 55.707 54.840 -0.135 0.000 0.840 102 L CB 0.131 42.023 42.059 -0.278 0.000 0.981 102 L HN 0.028 nan 8.230 nan 0.000 0.462 103 T N -2.292 112.234 114.554 -0.046 0.000 3.205 103 T HA 0.102 4.452 4.350 -0.000 0.000 0.238 103 T C 0.486 175.114 174.700 -0.119 0.000 0.974 103 T CA -0.293 61.772 62.100 -0.058 0.000 1.246 103 T CB 0.068 68.931 68.868 -0.008 0.000 1.007 103 T HN 0.079 nan 8.240 nan 0.000 0.414 104 N N 2.349 120.951 118.700 -0.163 0.000 2.669 104 N HA -0.118 4.622 4.740 -0.000 0.000 0.266 104 N C 0.172 175.512 175.510 -0.283 0.000 1.024 104 N CA 1.270 54.229 53.050 -0.152 0.000 0.766 104 N CB -1.180 37.357 38.487 0.082 0.000 0.898 104 N HN 0.850 nan 8.380 nan 0.000 0.548 105 G N -1.478 106.872 108.800 -0.749 0.000 2.373 105 G HA2 0.117 4.077 3.960 -0.000 0.000 0.250 105 G HA3 0.117 4.077 3.960 -0.000 0.000 0.250 105 G C -0.850 173.804 174.900 -0.409 0.000 1.304 105 G CA 0.002 44.813 45.100 -0.483 0.000 0.948 105 G HN 0.454 nan 8.290 nan 0.000 0.474 106 S N -0.446 115.144 115.700 -0.182 0.000 2.560 106 S HA 0.283 4.753 4.470 -0.000 0.000 0.284 106 S C 1.843 176.368 174.600 -0.125 0.000 1.327 106 S CA 0.466 58.589 58.200 -0.128 0.000 1.055 106 S CB 1.066 64.232 63.200 -0.057 0.000 0.868 106 S HN 1.915 nan 8.310 nan 0.000 0.506 107 V N 1.571 121.414 119.914 -0.118 0.000 3.380 107 V HA 0.102 4.222 4.120 -0.000 0.000 0.268 107 V C 1.311 177.396 176.094 -0.015 0.000 1.168 107 V CA 1.055 63.317 62.300 -0.064 0.000 1.156 107 V CB -0.671 31.096 31.823 -0.093 0.000 0.785 107 V HN 0.722 nan 8.190 nan 0.000 0.487 108 D N 1.342 121.727 120.400 -0.025 0.000 2.264 108 D HA -0.065 4.574 4.640 -0.000 0.000 0.208 108 D C 0.595 176.891 176.300 -0.007 0.000 0.966 108 D CA 0.818 54.812 54.000 -0.010 0.000 0.864 108 D CB -0.394 40.399 40.800 -0.012 0.000 0.933 108 D HN 0.498 nan 8.370 nan 0.000 0.499 109 N N 1.451 120.143 118.700 -0.013 0.000 2.895 109 N HA 0.027 4.767 4.740 -0.000 0.000 0.277 109 N C 0.991 176.497 175.510 -0.007 0.000 1.185 109 N CA 0.057 53.099 53.050 -0.012 0.000 1.106 109 N CB 0.682 39.157 38.487 -0.021 0.000 1.422 109 N HN 0.178 nan 8.380 nan 0.000 0.521 110 K N 0.537 120.936 120.400 -0.001 0.000 2.211 110 K HA -0.119 4.201 4.320 -0.000 0.000 0.203 110 K C 0.830 177.424 176.600 -0.010 0.000 1.050 110 K CA 1.189 57.477 56.287 0.001 0.000 0.945 110 K CB 0.415 32.918 32.500 0.004 0.000 0.732 110 K HN 0.264 nan 8.250 nan 0.000 0.451 111 E N 0.054 120.248 120.200 -0.011 0.000 2.162 111 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 111 E C 1.560 178.150 176.600 -0.016 0.000 0.953 111 E CA 0.158 56.551 56.400 -0.012 0.000 0.849 111 E CB 0.003 29.698 29.700 -0.008 0.000 0.810 111 E HN 0.005 nan 8.360 nan 0.000 0.470 112 L N 0.921 122.135 121.223 -0.016 0.000 2.027 112 L HA -0.052 4.288 4.340 -0.000 0.000 0.206 112 L C 1.869 178.721 176.870 -0.031 0.000 1.074 112 L CA 1.559 56.387 54.840 -0.020 0.000 0.745 112 L CB -0.430 41.619 42.059 -0.017 0.000 0.898 112 L HN 0.148 nan 8.230 nan 0.000 0.433 113 I N -0.784 119.765 120.570 -0.035 0.000 2.118 113 I HA -0.378 3.792 4.170 -0.000 0.000 0.241 113 I C 2.452 178.524 176.117 -0.075 0.000 1.070 113 I CA 1.745 63.011 61.300 -0.057 0.000 1.327 113 I CB -0.480 37.495 38.000 -0.041 0.000 1.034 113 I HN 0.268 nan 8.210 nan 0.000 0.405 114 L N 0.069 121.258 121.223 -0.057 0.000 2.079 114 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 114 L C 2.714 179.558 176.870 -0.044 0.000 1.081 114 L CA 1.443 56.248 54.840 -0.057 0.000 0.752 114 L CB -0.639 41.395 42.059 -0.041 0.000 0.896 114 L HN 0.422 nan 8.230 nan 0.000 0.433 115 Q N 0.464 120.244 119.800 -0.033 0.000 2.079 115 Q HA -0.219 4.121 4.340 -0.000 0.000 0.200 115 Q C 2.342 178.331 176.000 -0.019 0.000 0.974 115 Q CA 1.493 57.283 55.803 -0.021 0.000 0.840 115 Q CB 0.088 28.816 28.738 -0.016 0.000 0.898 115 Q HN 0.415 nan 8.270 nan 0.000 0.430 116 R N 0.026 120.508 120.500 -0.031 0.000 2.075 116 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 116 R C 2.428 178.718 176.300 -0.017 0.000 1.126 116 R CA 1.173 57.258 56.100 -0.026 0.000 0.963 116 R CB -0.450 29.821 30.300 -0.049 0.000 0.858 116 R HN 0.321 nan 8.270 nan 0.000 0.435 117 A N 1.557 124.335 122.820 -0.071 0.000 1.892 117 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 117 A C 2.075 179.720 177.584 0.101 0.000 1.188 117 A CA 1.703 53.709 52.037 -0.052 0.000 0.631 117 A CB -0.458 18.459 19.000 -0.140 0.000 0.822 117 A HN 0.237 nan 8.150 nan 0.000 0.447 118 K N -0.767 119.648 120.400 0.024 0.000 2.026 118 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 118 K C 2.102 178.719 176.600 0.029 0.000 1.048 118 K CA 1.735 58.033 56.287 0.018 0.000 0.929 118 K CB -0.129 32.366 32.500 -0.008 0.000 0.713 118 K HN 0.417 nan 8.250 nan 0.000 0.439 119 E N 0.886 121.104 120.200 0.030 0.000 2.110 119 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 119 E C 1.509 178.134 176.600 0.041 0.000 0.988 119 E CA 1.248 57.664 56.400 0.026 0.000 0.804 119 E CB -0.057 29.655 29.700 0.020 0.000 0.745 119 E HN 0.357 nan 8.360 nan 0.000 0.458 120 L N -1.176 120.104 121.223 0.095 0.000 2.592 120 L HA 0.292 4.632 4.340 -0.000 0.000 0.227 120 L C 1.202 178.080 176.870 0.014 0.000 1.127 120 L CA 0.287 55.190 54.840 0.106 0.000 0.884 120 L CB 0.099 42.309 42.059 0.252 0.000 1.065 120 L HN 0.397 nan 8.230 nan 0.000 0.457 121 G N -1.015 107.790 108.800 0.009 0.000 2.137 121 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.237 121 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.237 121 G C -0.126 174.663 174.900 -0.186 0.000 1.002 121 G CA -0.524 44.521 45.100 -0.091 0.000 0.702 121 G HN 0.241 nan 8.290 nan 0.000 0.515 122 Y N 1.539 121.781 120.300 -0.096 0.000 2.650 122 Y HA 0.315 4.865 4.550 -0.000 0.000 0.342 122 Y C 1.441 177.237 175.900 -0.174 0.000 1.110 122 Y CA 0.249 58.269 58.100 -0.134 0.000 1.438 122 Y CB 0.530 38.902 38.460 -0.146 0.000 1.181 122 Y HN 0.124 nan 8.280 nan 0.000 0.526 123 K N 1.902 122.231 120.400 -0.117 0.000 2.326 123 K HA 0.367 4.687 4.320 -0.000 0.000 0.275 123 K C 0.884 177.352 176.600 -0.220 0.000 1.018 123 K CA 0.547 56.752 56.287 -0.137 0.000 0.962 123 K CB 0.581 33.010 32.500 -0.118 0.000 0.953 123 K HN 0.977 nan 8.250 nan 0.000 0.475 124 G N 0.784 109.481 108.800 -0.172 0.000 2.138 124 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.193 124 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.193 124 G C -0.165 174.633 174.900 -0.170 0.000 0.998 124 G CA -0.538 44.446 45.100 -0.192 0.000 0.668 124 G HN 0.394 nan 8.290 nan 0.000 0.516 125 V N 1.362 121.202 119.914 -0.123 0.000 2.397 125 V HA 0.346 4.466 4.120 -0.000 0.000 0.262 125 V C 0.966 177.026 176.094 -0.058 0.000 1.047 125 V CA 0.200 62.448 62.300 -0.088 0.000 1.003 125 V CB 0.965 32.749 31.823 -0.065 0.000 1.037 125 V HN 0.486 nan 8.190 nan 0.000 0.480 126 E N 0.000 120.171 120.200 -0.048 0.000 2.725 126 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 126 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 126 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 126 E HN 0.000 nan 8.360 nan 0.000 0.440