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 2bvu_1_C DATA FIRST_RESID 4 DATA SEQUENCE VPPGDINTQP SQKIVFNAPY DDKHTYHIKI TNAGGRRIGW AIKTTNMRRL DATA SEQUENCE SVDPPCGVLD PKEKVLMAVS CDTFNAATER LNNDRITIEW TNTPDGAAKQ DATA SEQUENCE FRREWFQGDG MVRRKNLPIE YNL 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.079 176.094 -0.026 0.000 1.182 4 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 4 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 5 P HA 0.615 nan 4.420 nan 0.000 0.276 5 P C -2.894 174.386 177.300 -0.033 0.000 1.252 5 P CA -1.703 61.368 63.100 -0.049 0.000 0.802 5 P CB -0.401 31.266 31.700 -0.054 0.000 1.035 6 P HA 0.096 nan 4.420 nan 0.000 0.265 6 P C 0.487 177.839 177.300 0.086 0.000 1.193 6 P CA 0.323 63.419 63.100 -0.006 0.000 0.765 6 P CB 0.216 31.786 31.700 -0.217 0.000 0.823 7 G N 1.866 110.773 108.800 0.178 0.000 2.653 7 G HA2 0.121 4.089 3.960 0.013 0.000 0.265 7 G HA3 0.121 4.089 3.960 0.013 0.000 0.265 7 G C -0.343 174.772 174.900 0.359 0.000 1.237 7 G CA -0.197 45.019 45.100 0.193 0.000 0.946 7 G HN 0.402 nan 8.290 nan 0.000 0.522 8 D N -1.144 119.407 120.400 0.251 0.000 2.388 8 D HA 0.473 5.121 4.640 0.013 0.000 0.254 8 D C 0.472 176.811 176.300 0.065 0.000 1.111 8 D CA -0.317 53.853 54.000 0.283 0.000 0.993 8 D CB 1.380 42.282 40.800 0.169 0.000 1.118 8 D HN 0.381 nan 8.370 nan 0.000 0.502 9 I N -1.517 118.972 120.570 -0.136 0.000 2.846 9 I HA 0.546 4.724 4.170 0.013 0.000 0.307 9 I C -0.863 175.124 176.117 -0.215 0.000 1.053 9 I CA -0.962 60.131 61.300 -0.346 0.000 1.050 9 I CB 2.079 39.604 38.000 -0.791 0.000 1.239 9 I HN 0.010 nan 8.210 nan 0.000 0.439 10 N N 2.799 121.381 118.700 -0.197 0.000 2.392 10 N HA 0.420 5.168 4.740 0.013 0.000 0.283 10 N C -0.783 174.630 175.510 -0.162 0.000 1.003 10 N CA -0.352 52.615 53.050 -0.138 0.000 0.892 10 N CB 2.126 40.555 38.487 -0.096 0.000 1.193 10 N HN 0.856 nan 8.380 nan 0.000 0.487 11 T N -0.942 113.532 114.554 -0.133 0.000 2.912 11 T HA 0.524 4.882 4.350 0.013 0.000 0.288 11 T C -0.406 174.246 174.700 -0.081 0.000 1.030 11 T CA -0.814 61.209 62.100 -0.128 0.000 1.020 11 T CB 1.908 70.696 68.868 -0.134 0.000 1.056 11 T HN 0.307 nan 8.240 nan 0.000 0.480 12 Q N 2.249 122.009 119.800 -0.068 0.000 2.292 12 Q HA 0.404 4.752 4.340 0.013 0.000 0.270 12 Q C -2.589 173.403 176.000 -0.013 0.000 1.024 12 Q CA -2.228 53.553 55.803 -0.036 0.000 0.768 12 Q CB 2.555 31.276 28.738 -0.029 0.000 1.250 12 Q HN 0.562 nan 8.270 nan 0.000 0.447 13 P HA -0.055 nan 4.420 nan 0.000 0.271 13 P C 0.194 177.472 177.300 -0.036 0.000 1.233 13 P CA 0.079 63.168 63.100 -0.018 0.000 0.789 13 P CB 0.900 32.588 31.700 -0.019 0.000 0.951 14 S N 0.046 115.725 115.700 -0.035 0.000 2.470 14 S HA -0.017 4.461 4.470 0.013 0.000 0.222 14 S C 1.212 175.792 174.600 -0.034 0.000 1.024 14 S CA 0.309 58.486 58.200 -0.038 0.000 0.931 14 S CB -0.282 62.900 63.200 -0.031 0.000 0.791 14 S HN 0.554 nan 8.310 nan 0.000 0.513 15 Q N 0.455 120.233 119.800 -0.037 0.000 2.126 15 Q HA 0.368 4.716 4.340 0.013 0.000 0.233 15 Q C -0.390 175.577 176.000 -0.054 0.000 0.788 15 Q CA -0.173 55.608 55.803 -0.036 0.000 0.968 15 Q CB 0.894 29.615 28.738 -0.029 0.000 1.163 15 Q HN 0.701 nan 8.270 nan 0.000 0.471 16 K N -0.449 119.908 120.400 -0.072 0.000 2.711 16 K HA 0.546 4.874 4.320 0.013 0.000 0.294 16 K C -1.845 174.675 176.600 -0.134 0.000 1.037 16 K CA -0.872 55.347 56.287 -0.114 0.000 0.858 16 K CB 1.152 33.579 32.500 -0.121 0.000 1.521 16 K HN -0.012 nan 8.250 nan 0.000 0.386 17 I N 1.227 121.662 120.570 -0.225 0.000 2.608 17 I HA 0.503 4.681 4.170 0.013 0.000 0.295 17 I C -1.509 174.342 176.117 -0.443 0.000 1.049 17 I CA -1.099 60.044 61.300 -0.261 0.000 1.063 17 I CB 2.214 40.067 38.000 -0.245 0.000 1.248 17 I HN 0.487 nan 8.210 nan 0.000 0.424 18 V N 6.796 126.519 119.914 -0.318 0.000 2.555 18 V HA 0.456 4.584 4.120 0.013 0.000 0.302 18 V C -0.993 174.985 176.094 -0.194 0.000 1.038 18 V CA -0.517 61.598 62.300 -0.308 0.000 0.887 18 V CB 1.578 33.346 31.823 -0.092 0.000 0.991 18 V HN 0.388 nan 8.190 nan 0.000 0.434 19 F N 3.475 123.248 119.950 -0.295 0.000 2.347 19 F HA 0.469 5.003 4.527 0.012 0.000 0.366 19 F C 0.637 176.617 175.800 0.301 0.000 1.107 19 F CA -1.688 56.171 58.000 -0.236 0.000 1.058 19 F CB 0.725 39.633 39.000 -0.155 0.000 1.236 19 F HN 0.438 nan 8.300 nan 0.000 0.456 20 N N 2.157 121.138 118.700 0.468 0.000 2.497 20 N HA 0.314 5.062 4.740 0.013 0.000 0.268 20 N C 0.266 175.769 175.510 -0.011 0.000 1.171 20 N CA -0.120 53.079 53.050 0.248 0.000 0.948 20 N CB 1.584 40.160 38.487 0.147 0.000 1.069 20 N HN 0.614 nan 8.380 nan 0.000 0.460 21 A N 3.391 125.999 122.820 -0.354 0.000 2.429 21 A HA 0.322 4.650 4.320 0.013 0.000 0.242 21 A C -1.818 175.526 177.584 -0.401 0.000 1.088 21 A CA -0.640 50.862 52.037 -0.891 0.000 0.784 21 A CB -0.571 18.069 19.000 -0.600 0.000 1.038 21 A HN 0.482 nan 8.150 nan 0.000 0.501 22 P HA 0.421 nan 4.420 nan 0.000 0.281 22 P C -1.223 175.860 177.300 -0.361 0.000 1.249 22 P CA -0.011 62.850 63.100 -0.398 0.000 0.810 22 P CB 0.231 31.838 31.700 -0.156 0.000 1.008 23 Y N -0.357 119.916 120.300 -0.045 0.000 2.631 23 Y HA 0.235 4.793 4.550 0.013 0.000 0.361 23 Y C 0.563 176.361 175.900 -0.169 0.000 0.941 23 Y CA -0.269 57.766 58.100 -0.108 0.000 1.327 23 Y CB -0.277 37.850 38.460 -0.554 0.000 1.299 23 Y HN 0.245 nan 8.280 nan 0.000 0.578 24 D N -0.216 120.198 120.400 0.022 0.000 2.368 24 D HA 0.078 4.726 4.640 0.013 0.000 0.218 24 D C -0.057 176.212 176.300 -0.052 0.000 1.112 24 D CA 0.487 54.473 54.000 -0.023 0.000 0.834 24 D CB 0.825 41.615 40.800 -0.017 0.000 0.953 24 D HN 0.376 nan 8.370 nan 0.000 0.505 25 D N 0.484 120.799 120.400 -0.142 0.000 2.758 25 D HA 0.179 4.827 4.640 0.013 0.000 0.279 25 D C -0.473 175.590 176.300 -0.396 0.000 1.111 25 D CA -0.537 53.289 54.000 -0.290 0.000 1.109 25 D CB 1.832 42.407 40.800 -0.376 0.000 1.428 25 D HN -0.219 nan 8.370 nan 0.000 0.586 26 K N 1.294 121.475 120.400 -0.366 0.000 2.414 26 K HA 0.230 4.558 4.320 0.013 0.000 0.251 26 K C -0.578 175.847 176.600 -0.293 0.000 1.037 26 K CA -0.452 55.684 56.287 -0.252 0.000 0.980 26 K CB 0.143 32.584 32.500 -0.099 0.000 1.280 26 K HN 0.325 nan 8.250 nan 0.000 0.451 27 H N 1.187 120.256 119.070 -0.002 0.000 2.505 27 H HA 0.289 4.853 4.556 0.013 0.000 0.358 27 H C -0.310 174.924 175.328 -0.157 0.000 1.304 27 H CA -0.544 55.442 56.048 -0.103 0.000 1.393 27 H CB 1.568 31.230 29.762 -0.167 0.000 1.591 27 H HN 0.409 nan 8.280 nan 0.000 0.595 28 T N 2.002 116.473 114.554 -0.137 0.000 2.985 28 T HA 0.277 4.635 4.350 0.013 0.000 0.315 28 T C -0.681 173.895 174.700 -0.208 0.000 1.001 28 T CA -0.587 61.436 62.100 -0.129 0.000 1.016 28 T CB -0.102 68.740 68.868 -0.042 0.000 0.993 28 T HN 0.266 nan 8.240 nan 0.000 0.454 29 Y N 1.585 121.873 120.300 -0.019 0.000 2.326 29 Y HA 0.563 5.121 4.550 0.012 0.000 0.324 29 Y C 0.850 176.759 175.900 0.016 0.000 1.291 29 Y CA -0.516 57.652 58.100 0.112 0.000 1.348 29 Y CB 0.824 39.400 38.460 0.193 0.000 1.294 29 Y HN 0.601 nan 8.280 nan 0.000 0.525 30 H N 0.591 119.791 119.070 0.217 0.000 2.747 30 H HA 0.664 5.228 4.556 0.012 0.000 0.371 30 H C -1.186 174.203 175.328 0.101 0.000 1.161 30 H CA -0.709 55.409 56.048 0.117 0.000 1.167 30 H CB 1.588 31.385 29.762 0.058 0.000 1.732 30 H HN 0.437 nan 8.280 nan 0.000 0.544 31 I N 1.409 122.058 120.570 0.131 0.000 2.582 31 I HA 0.277 4.455 4.170 0.013 0.000 0.292 31 I C -0.650 175.457 176.117 -0.015 0.000 1.066 31 I CA -0.792 60.535 61.300 0.045 0.000 1.053 31 I CB 2.092 40.090 38.000 -0.004 0.000 1.241 31 I HN 0.263 nan 8.210 nan 0.000 0.421 32 K N 6.846 127.220 120.400 -0.044 0.000 2.213 32 K HA 0.636 4.964 4.320 0.013 0.000 0.270 32 K C -1.180 175.315 176.600 -0.175 0.000 1.002 32 K CA -0.474 55.758 56.287 -0.092 0.000 0.868 32 K CB 1.057 33.521 32.500 -0.060 0.000 1.093 32 K HN 0.541 nan 8.250 nan 0.000 0.454 33 I N 3.096 123.503 120.570 -0.272 0.000 2.378 33 I HA 0.259 4.437 4.170 0.013 0.000 0.291 33 I C -0.231 175.692 176.117 -0.323 0.000 0.992 33 I CA -0.757 60.316 61.300 -0.378 0.000 1.154 33 I CB 2.018 39.633 38.000 -0.641 0.000 1.315 33 I HN 0.492 nan 8.210 nan 0.000 0.448 34 T N 4.098 118.487 114.554 -0.275 0.000 2.887 34 T HA 0.271 4.629 4.350 0.013 0.000 0.288 34 T C -0.300 174.272 174.700 -0.214 0.000 1.021 34 T CA -0.646 61.335 62.100 -0.199 0.000 1.000 34 T CB 1.718 70.506 68.868 -0.133 0.000 1.034 34 T HN 0.422 nan 8.240 nan 0.000 0.467 35 N N 1.427 120.040 118.700 -0.146 0.000 2.420 35 N HA 0.417 5.165 4.740 0.013 0.000 0.249 35 N C 0.311 175.783 175.510 -0.063 0.000 1.033 35 N CA -0.433 52.549 53.050 -0.113 0.000 0.944 35 N CB 1.354 39.815 38.487 -0.045 0.000 1.113 35 N HN 0.729 nan 8.380 nan 0.000 0.502 36 A N 2.466 125.252 122.820 -0.058 0.000 2.267 36 A HA 0.326 4.654 4.320 0.013 0.000 0.213 36 A C 1.092 178.685 177.584 0.015 0.000 1.192 36 A CA 0.202 52.226 52.037 -0.022 0.000 0.851 36 A CB -0.174 18.811 19.000 -0.024 0.000 0.881 36 A HN 0.589 nan 8.150 nan 0.000 0.494 37 G N -1.443 107.379 108.800 0.037 0.000 2.563 37 G HA2 0.417 4.385 3.960 0.013 0.000 0.283 37 G HA3 0.417 4.385 3.960 0.013 0.000 0.283 37 G C 0.624 175.550 174.900 0.043 0.000 1.309 37 G CA 0.088 45.225 45.100 0.062 0.000 1.022 37 G HN 0.603 nan 8.290 nan 0.000 0.501 38 G N -1.356 107.470 108.800 0.044 0.000 4.044 38 G HA2 0.449 4.417 3.960 0.013 0.000 0.297 38 G HA3 0.449 4.417 3.960 0.013 0.000 0.297 38 G C 0.127 175.047 174.900 0.032 0.000 1.101 38 G CA -0.182 44.937 45.100 0.031 0.000 0.884 38 G HN 0.494 nan 8.290 nan 0.000 0.538 39 R N -0.264 120.263 120.500 0.045 0.000 2.604 39 R HA 0.496 4.844 4.340 0.013 0.000 0.281 39 R C 0.033 176.366 176.300 0.056 0.000 1.020 39 R CA -1.119 55.004 56.100 0.039 0.000 0.899 39 R CB 1.475 31.794 30.300 0.033 0.000 1.205 39 R HN 0.550 nan 8.270 nan 0.000 0.450 40 R N 2.375 122.899 120.500 0.040 0.000 2.619 40 R HA 0.136 4.484 4.340 0.013 0.000 0.268 40 R C 0.249 176.598 176.300 0.082 0.000 0.990 40 R CA 0.690 56.824 56.100 0.057 0.000 1.092 40 R CB 0.131 30.447 30.300 0.027 0.000 0.935 40 R HN 0.702 nan 8.270 nan 0.000 0.415 41 I N -0.436 120.229 120.570 0.159 0.000 3.174 41 I HA 0.713 4.891 4.170 0.013 0.000 0.313 41 I C -0.609 175.723 176.117 0.359 0.000 1.155 41 I CA -1.183 60.269 61.300 0.253 0.000 0.977 41 I CB 2.499 40.731 38.000 0.387 0.000 1.248 41 I HN 0.636 nan 8.210 nan 0.000 0.453 42 G N 2.958 112.057 108.800 0.499 0.000 2.452 42 G HA2 0.664 4.632 3.960 0.013 0.000 0.324 42 G HA3 0.664 4.632 3.960 0.013 0.000 0.324 42 G C -1.442 173.907 174.900 0.748 0.000 1.214 42 G CA -0.609 44.896 45.100 0.676 0.000 0.947 42 G HN 0.889 nan 8.290 nan 0.000 0.478 43 W N 0.086 121.590 121.300 0.340 0.000 3.029 43 W HA 0.826 5.490 4.660 0.006 0.000 0.339 43 W C -0.871 175.546 176.519 -0.171 0.000 1.198 43 W CA -1.552 55.958 57.345 0.276 0.000 1.148 43 W CB 1.662 31.210 29.460 0.147 0.000 1.451 43 W HN 1.144 nan 8.180 nan 0.000 0.564 44 A N 2.167 125.174 122.820 0.312 0.000 2.555 44 A HA 0.662 4.990 4.320 0.013 0.000 0.297 44 A C -1.831 175.908 177.584 0.257 0.000 1.060 44 A CA -0.824 51.159 52.037 -0.090 0.000 0.710 44 A CB 1.108 19.846 19.000 -0.438 0.000 1.282 44 A HN 0.594 nan 8.150 nan 0.000 0.399 45 I N 1.522 122.216 120.570 0.208 0.000 2.404 45 I HA 0.680 4.858 4.170 0.013 0.000 0.293 45 I C 0.455 176.649 176.117 0.129 0.000 0.992 45 I CA -0.674 60.755 61.300 0.216 0.000 1.149 45 I CB 1.814 39.957 38.000 0.238 0.000 1.315 45 I HN 0.842 nan 8.210 nan 0.000 0.446 46 K N 3.076 123.551 120.400 0.125 0.000 2.316 46 K HA 0.771 5.099 4.320 0.013 0.000 0.251 46 K C -0.278 176.369 176.600 0.077 0.000 0.934 46 K CA -0.692 55.649 56.287 0.090 0.000 0.802 46 K CB 1.834 34.389 32.500 0.092 0.000 1.171 46 K HN 0.763 nan 8.250 nan 0.000 0.426 47 T N -2.626 111.965 114.554 0.061 0.000 2.922 47 T HA 0.483 4.841 4.350 0.013 0.000 0.281 47 T C 0.995 175.717 174.700 0.038 0.000 1.005 47 T CA 0.477 62.608 62.100 0.051 0.000 0.982 47 T CB 1.197 70.100 68.868 0.057 0.000 1.158 47 T HN 0.723 nan 8.240 nan 0.000 0.566 48 T N -0.834 113.737 114.554 0.028 0.000 3.122 48 T HA 0.298 4.656 4.350 0.013 0.000 0.250 48 T C 0.411 175.117 174.700 0.011 0.000 1.067 48 T CA -0.468 61.643 62.100 0.018 0.000 0.966 48 T CB -0.386 68.488 68.868 0.010 0.000 1.002 48 T HN 0.592 nan 8.240 nan 0.000 0.542 49 N N 0.370 119.080 118.700 0.017 0.000 2.640 49 N HA 0.438 5.186 4.740 0.013 0.000 0.262 49 N C 0.987 176.504 175.510 0.011 0.000 1.174 49 N CA 0.092 53.144 53.050 0.003 0.000 0.791 49 N CB 1.134 39.615 38.487 -0.010 0.000 1.279 49 N HN 0.248 nan 8.380 nan 0.000 0.535 50 M N 2.615 122.220 119.600 0.008 0.000 2.059 50 M HA -0.034 4.454 4.480 0.013 0.000 0.259 50 M C 2.096 178.401 176.300 0.008 0.000 1.072 50 M CA 1.607 56.913 55.300 0.011 0.000 1.117 50 M CB -1.175 31.430 32.600 0.009 0.000 1.320 50 M HN 0.507 nan 8.290 nan 0.000 0.408 51 R N -0.723 119.777 120.500 -0.000 0.000 2.139 51 R HA -0.134 4.214 4.340 0.013 0.000 0.243 51 R C 2.507 178.809 176.300 0.003 0.000 1.145 51 R CA 2.020 58.119 56.100 -0.000 0.000 0.976 51 R CB -0.337 29.958 30.300 -0.007 0.000 0.866 51 R HN 0.770 nan 8.270 nan 0.000 0.449 52 R N -0.033 120.463 120.500 -0.007 0.000 2.102 52 R HA 0.177 4.525 4.340 0.013 0.000 0.208 52 R C 0.160 176.478 176.300 0.029 0.000 1.131 52 R CA 0.159 56.257 56.100 -0.004 0.000 1.054 52 R CB 0.399 30.645 30.300 -0.090 0.000 0.954 52 R HN -0.005 nan 8.270 nan 0.000 0.465 53 L N 1.552 122.799 121.223 0.040 0.000 2.360 53 L HA 0.397 4.745 4.340 0.013 0.000 0.271 53 L C -0.565 176.336 176.870 0.051 0.000 1.057 53 L CA -0.693 54.188 54.840 0.069 0.000 0.803 53 L CB 1.880 44.006 42.059 0.111 0.000 1.207 53 L HN 0.227 nan 8.230 nan 0.000 0.445 54 S N 0.546 116.276 115.700 0.051 0.000 2.543 54 S HA 0.687 5.165 4.470 0.013 0.000 0.273 54 S C -0.986 173.637 174.600 0.039 0.000 1.152 54 S CA -0.890 57.333 58.200 0.039 0.000 0.910 54 S CB 1.463 64.678 63.200 0.025 0.000 1.105 54 S HN 0.208 nan 8.310 nan 0.000 0.465 55 V N 1.424 121.364 119.914 0.043 0.000 2.769 55 V HA 0.772 4.900 4.120 0.013 0.000 0.312 55 V C -0.752 175.370 176.094 0.047 0.000 1.058 55 V CA -0.549 61.782 62.300 0.051 0.000 0.952 55 V CB 1.849 33.721 31.823 0.080 0.000 1.019 55 V HN 1.026 nan 8.190 nan 0.000 0.445 56 D N 2.085 122.515 120.400 0.050 0.000 2.548 56 D HA 0.313 4.961 4.640 0.013 0.000 0.214 56 D C -2.918 173.430 176.300 0.080 0.000 1.345 56 D CA -0.662 53.368 54.000 0.051 0.000 0.945 56 D CB 3.149 43.961 40.800 0.020 0.000 1.499 56 D HN 0.323 nan 8.370 nan 0.000 0.579 57 P HA 0.226 nan 4.420 nan 0.000 0.272 57 P C -2.207 175.184 177.300 0.152 0.000 1.223 57 P CA -0.988 62.184 63.100 0.120 0.000 0.784 57 P CB 0.497 32.280 31.700 0.138 0.000 0.923 58 P HA 0.102 nan 4.420 nan 0.000 0.261 58 P C -0.062 177.106 177.300 -0.219 0.000 1.268 58 P CA 0.259 63.357 63.100 -0.004 0.000 0.833 58 P CB -0.133 31.545 31.700 -0.036 0.000 1.231 59 C N -4.124 114.816 119.300 -0.600 0.000 3.211 59 C HA 0.919 5.387 4.460 0.013 0.000 0.350 59 C C -0.334 173.531 174.990 -1.874 0.000 1.413 59 C CA -0.142 57.936 59.018 -1.566 0.000 1.203 59 C CB 1.358 28.238 27.740 -1.434 0.000 1.506 59 C HN 0.433 nan 8.230 nan 0.000 0.448 60 G N -0.667 106.829 108.800 -2.173 0.000 2.324 60 G HA2 0.584 4.552 3.960 0.013 0.000 0.293 60 G HA3 0.584 4.552 3.960 0.013 0.000 0.293 60 G C -2.188 172.360 174.900 -0.587 0.000 1.297 60 G CA 0.172 44.666 45.100 -1.009 0.000 0.853 60 G HN 1.752 nan 8.290 nan 0.000 0.535 61 V N 0.011 119.977 119.914 0.086 0.000 2.735 61 V HA 0.813 4.941 4.120 0.013 0.000 0.310 61 V C -1.004 175.293 176.094 0.339 0.000 1.061 61 V CA -0.760 61.708 62.300 0.279 0.000 0.913 61 V CB 1.701 33.681 31.823 0.263 0.000 1.005 61 V HN 0.702 nan 8.190 nan 0.000 0.428 62 L N 3.684 125.099 121.223 0.320 0.000 2.482 62 L HA 0.520 4.868 4.340 0.013 0.000 0.269 62 L C -0.034 176.924 176.870 0.147 0.000 0.967 62 L CA -0.237 54.739 54.840 0.227 0.000 0.851 62 L CB 1.629 43.815 42.059 0.211 0.000 1.242 62 L HN 0.594 nan 8.230 nan 0.000 0.404 63 D N 3.927 124.389 120.400 0.103 0.000 2.325 63 D HA 0.122 4.770 4.640 0.013 0.000 0.237 63 D C -2.215 174.118 176.300 0.054 0.000 1.328 63 D CA -0.576 53.466 54.000 0.070 0.000 0.918 63 D CB 0.379 41.211 40.800 0.053 0.000 1.156 63 D HN 0.235 nan 8.370 nan 0.000 0.485 64 P HA 0.122 nan 4.420 nan 0.000 0.275 64 P C -0.075 177.233 177.300 0.013 0.000 1.227 64 P CA 0.024 63.139 63.100 0.026 0.000 0.781 64 P CB 0.677 32.392 31.700 0.025 0.000 0.906 65 K N -1.430 118.969 120.400 -0.002 0.000 3.606 65 K HA -0.224 4.104 4.320 0.013 0.000 0.289 65 K C 0.411 177.003 176.600 -0.012 0.000 1.221 65 K CA 1.125 57.406 56.287 -0.010 0.000 1.028 65 K CB -1.065 31.433 32.500 -0.003 0.000 1.299 65 K HN 0.618 nan 8.250 nan 0.000 0.454 66 E N 2.079 122.278 120.200 -0.002 0.000 2.344 66 E HA 0.068 4.426 4.350 0.013 0.000 0.270 66 E C -0.337 176.248 176.600 -0.024 0.000 1.021 66 E CA 0.161 56.564 56.400 0.004 0.000 0.887 66 E CB 0.621 30.342 29.700 0.035 0.000 0.997 66 E HN 0.066 nan 8.360 nan 0.000 0.429 67 K N 1.782 122.165 120.400 -0.028 0.000 2.210 67 K HA 0.637 4.965 4.320 0.013 0.000 0.236 67 K C -0.962 175.605 176.600 -0.055 0.000 1.016 67 K CA -1.013 55.236 56.287 -0.063 0.000 0.913 67 K CB 2.088 34.556 32.500 -0.053 0.000 1.141 67 K HN 0.259 nan 8.250 nan 0.000 0.462 68 V N 1.815 121.667 119.914 -0.102 0.000 2.789 68 V HA 0.231 4.359 4.120 0.013 0.000 0.300 68 V C -1.821 174.221 176.094 -0.086 0.000 1.184 68 V CA -0.916 61.343 62.300 -0.069 0.000 0.930 68 V CB 1.893 33.684 31.823 -0.054 0.000 1.041 68 V HN 0.634 nan 8.190 nan 0.000 0.430 69 L N 7.932 129.148 121.223 -0.011 0.000 2.292 69 L HA 0.861 5.209 4.340 0.013 0.000 0.284 69 L C -0.091 176.812 176.870 0.056 0.000 1.065 69 L CA 0.331 55.190 54.840 0.033 0.000 0.806 69 L CB 1.357 43.465 42.059 0.081 0.000 1.175 69 L HN 0.882 nan 8.230 nan 0.000 0.431 70 M N 4.418 124.041 119.600 0.038 0.000 2.667 70 M HA 0.916 5.404 4.480 0.013 0.000 0.286 70 M C -1.317 174.940 176.300 -0.072 0.000 1.270 70 M CA -0.480 54.830 55.300 0.016 0.000 0.826 70 M CB 1.986 34.593 32.600 0.011 0.000 1.743 70 M HN 0.445 nan 8.290 nan 0.000 0.460 71 A N 1.412 124.155 122.820 -0.128 0.000 2.332 71 A HA 0.755 5.083 4.320 0.013 0.000 0.300 71 A C -1.088 176.422 177.584 -0.124 0.000 1.153 71 A CA -0.784 51.061 52.037 -0.320 0.000 0.764 71 A CB 0.834 19.630 19.000 -0.340 0.000 1.174 71 A HN 0.764 nan 8.150 nan 0.000 0.467 72 V N 2.160 122.036 119.914 -0.062 0.000 2.509 72 V HA 0.488 4.616 4.120 0.013 0.000 0.284 72 V C 0.317 176.426 176.094 0.025 0.000 1.047 72 V CA -0.294 62.038 62.300 0.054 0.000 0.952 72 V CB 1.544 33.483 31.823 0.194 0.000 0.988 72 V HN 0.843 nan 8.190 nan 0.000 0.469 73 S N 2.994 118.708 115.700 0.023 0.000 2.498 73 S HA 0.367 4.845 4.470 0.013 0.000 0.317 73 S C -0.511 174.097 174.600 0.014 0.000 1.090 73 S CA -0.446 57.758 58.200 0.005 0.000 1.089 73 S CB 1.258 64.458 63.200 0.001 0.000 0.997 73 S HN 0.848 nan 8.310 nan 0.000 0.470 74 C N 3.475 122.774 119.300 -0.001 0.000 2.273 74 C HA 0.466 4.934 4.460 0.013 0.000 0.328 74 C C 0.298 175.347 174.990 0.099 0.000 1.275 74 C CA -0.574 58.467 59.018 0.039 0.000 1.704 74 C CB -0.512 27.203 27.740 -0.043 0.000 2.326 74 C HN 0.892 nan 8.230 nan 0.000 0.517 75 D N 2.754 123.229 120.400 0.124 0.000 2.358 75 D HA 0.263 4.911 4.640 0.013 0.000 0.244 75 D C 0.343 176.756 176.300 0.189 0.000 1.163 75 D CA 0.577 54.643 54.000 0.109 0.000 0.945 75 D CB 0.987 41.840 40.800 0.088 0.000 1.152 75 D HN 0.602 nan 8.370 nan 0.000 0.451 76 T N 1.500 116.103 114.554 0.082 0.000 2.939 76 T HA 0.245 4.603 4.350 0.013 0.000 0.312 76 T C -0.185 174.616 174.700 0.169 0.000 1.064 76 T CA 0.734 62.868 62.100 0.057 0.000 1.136 76 T CB -0.380 68.494 68.868 0.009 0.000 1.035 76 T HN 0.340 nan 8.240 nan 0.000 0.538 77 F N 0.641 120.605 119.950 0.024 0.000 2.683 77 F HA 0.414 4.948 4.527 0.013 0.000 0.333 77 F C -0.856 174.944 175.800 0.000 0.000 1.160 77 F CA -1.539 56.447 58.000 -0.023 0.000 1.099 77 F CB 0.633 39.573 39.000 -0.100 0.000 1.344 77 F HN 0.202 nan 8.300 nan 0.000 0.534 78 N N 2.577 121.332 118.700 0.092 0.000 2.411 78 N HA 0.257 5.005 4.740 0.013 0.000 0.261 78 N C 0.906 176.494 175.510 0.130 0.000 1.248 78 N CA 0.680 53.755 53.050 0.041 0.000 0.885 78 N CB 1.788 40.305 38.487 0.050 0.000 1.062 78 N HN 0.905 nan 8.380 nan 0.000 0.471 79 A N 2.275 125.130 122.820 0.058 0.000 1.968 79 A HA 0.048 4.376 4.320 0.013 0.000 0.217 79 A C 1.644 179.316 177.584 0.146 0.000 1.169 79 A CA 1.627 53.756 52.037 0.154 0.000 0.638 79 A CB -0.117 18.967 19.000 0.140 0.000 0.812 79 A HN 0.662 nan 8.150 nan 0.000 0.446 80 A N -2.342 120.532 122.820 0.090 0.000 2.324 80 A HA 0.261 4.589 4.320 0.013 0.000 0.220 80 A C 1.874 179.487 177.584 0.048 0.000 1.209 80 A CA 1.097 53.171 52.037 0.063 0.000 0.918 80 A CB -0.479 18.551 19.000 0.050 0.000 0.959 80 A HN 0.276 nan 8.150 nan 0.000 0.507 81 T N 1.024 115.611 114.554 0.056 0.000 2.833 81 T HA -0.054 4.304 4.350 0.013 0.000 0.269 81 T C 0.505 175.226 174.700 0.035 0.000 1.054 81 T CA 1.285 63.412 62.100 0.045 0.000 1.135 81 T CB -0.121 68.777 68.868 0.051 0.000 0.869 81 T HN 0.643 nan 8.240 nan 0.000 0.466 82 E N 0.488 120.716 120.200 0.046 0.000 2.256 82 E HA 0.419 4.777 4.350 0.013 0.000 0.267 82 E C -0.732 175.819 176.600 -0.081 0.000 0.892 82 E CA -0.777 55.611 56.400 -0.020 0.000 0.775 82 E CB 1.829 31.512 29.700 -0.029 0.000 1.207 82 E HN 0.116 nan 8.360 nan 0.000 0.420 83 R N 1.750 122.184 120.500 -0.110 0.000 2.442 83 R HA 0.171 4.519 4.340 0.013 0.000 0.291 83 R C 0.505 176.694 176.300 -0.186 0.000 1.069 83 R CA 0.184 56.222 56.100 -0.103 0.000 1.022 83 R CB 0.436 30.698 30.300 -0.063 0.000 0.976 83 R HN 0.467 nan 8.270 nan 0.000 0.443 84 L N 1.984 123.133 121.223 -0.123 0.000 2.858 84 L HA 0.172 4.520 4.340 0.013 0.000 0.251 84 L C 1.231 178.203 176.870 0.171 0.000 1.149 84 L CA -0.004 54.774 54.840 -0.103 0.000 0.955 84 L CB 0.072 42.085 42.059 -0.078 0.000 1.289 84 L HN 0.527 nan 8.230 nan 0.000 0.542 85 N N 0.726 119.466 118.700 0.067 0.000 2.282 85 N HA 0.015 4.763 4.740 0.013 0.000 0.185 85 N C 1.110 176.637 175.510 0.029 0.000 1.099 85 N CA 0.994 54.078 53.050 0.056 0.000 0.878 85 N CB 0.301 38.807 38.487 0.032 0.000 0.993 85 N HN 0.340 nan 8.380 nan 0.000 0.481 86 N N -0.419 118.296 118.700 0.025 0.000 2.177 86 N HA 0.134 4.882 4.740 0.013 0.000 0.218 86 N C -0.310 175.202 175.510 0.003 0.000 1.182 86 N CA -0.291 52.763 53.050 0.006 0.000 0.882 86 N CB 0.178 38.664 38.487 -0.000 0.000 1.052 86 N HN 0.025 nan 8.380 nan 0.000 0.519 87 D N 0.685 121.094 120.400 0.016 0.000 2.312 87 D HA 0.562 5.210 4.640 0.013 0.000 0.248 87 D C 0.641 176.901 176.300 -0.065 0.000 1.086 87 D CA 0.118 54.116 54.000 -0.003 0.000 0.948 87 D CB 1.576 42.413 40.800 0.061 0.000 1.162 87 D HN 0.730 nan 8.370 nan 0.000 0.446 88 R N -0.648 119.816 120.500 -0.060 0.000 2.780 88 R HA 0.594 4.942 4.340 0.013 0.000 0.280 88 R C -1.734 174.545 176.300 -0.036 0.000 1.016 88 R CA -0.801 55.255 56.100 -0.075 0.000 0.854 88 R CB 0.529 30.801 30.300 -0.046 0.000 1.293 88 R HN 0.325 nan 8.270 nan 0.000 0.483 89 I N 1.485 122.038 120.570 -0.027 0.000 2.503 89 I HA 0.266 4.444 4.170 0.013 0.000 0.282 89 I C -0.903 175.238 176.117 0.041 0.000 1.059 89 I CA -0.659 60.649 61.300 0.013 0.000 1.081 89 I CB 2.556 40.559 38.000 0.004 0.000 1.210 89 I HN 0.618 nan 8.210 nan 0.000 0.450 90 T N 6.974 121.573 114.554 0.075 0.000 2.767 90 T HA 0.559 4.917 4.350 0.013 0.000 0.288 90 T C 0.010 174.815 174.700 0.175 0.000 0.963 90 T CA -0.226 61.944 62.100 0.116 0.000 1.019 90 T CB 0.895 69.832 68.868 0.116 0.000 0.923 90 T HN 0.262 nan 8.240 nan 0.000 0.468 91 I N 3.636 124.339 120.570 0.222 0.000 2.330 91 I HA 0.263 4.441 4.170 0.013 0.000 0.286 91 I C 0.422 176.870 176.117 0.552 0.000 1.025 91 I CA -0.631 60.863 61.300 0.324 0.000 1.197 91 I CB 0.782 38.886 38.000 0.173 0.000 1.358 91 I HN 0.544 nan 8.210 nan 0.000 0.467 92 E N 6.525 127.052 120.200 0.546 0.000 2.216 92 E HA 0.497 4.855 4.350 0.013 0.000 0.279 92 E C -1.183 175.887 176.600 0.783 0.000 0.997 92 E CA -0.658 56.040 56.400 0.496 0.000 0.817 92 E CB 1.701 31.627 29.700 0.376 0.000 1.096 92 E HN 0.631 nan 8.360 nan 0.000 0.393 93 W N 0.784 122.212 121.300 0.213 0.000 3.018 93 W HA 0.736 5.405 4.660 0.016 0.000 0.382 93 W C -1.053 175.530 176.519 0.106 0.000 1.161 93 W CA -0.817 56.733 57.345 0.342 0.000 1.144 93 W CB 1.443 31.109 29.460 0.343 0.000 1.499 93 W HN 0.428 nan 8.180 nan 0.000 0.596 94 T N 0.777 115.535 114.554 0.340 0.000 2.886 94 T HA 0.186 4.544 4.350 0.013 0.000 0.341 94 T C -1.664 173.165 174.700 0.215 0.000 1.839 94 T CA -0.851 61.312 62.100 0.105 0.000 1.052 94 T CB 0.669 69.569 68.868 0.052 0.000 1.715 94 T HN 0.612 nan 8.240 nan 0.000 0.504 95 N N 2.148 120.893 118.700 0.074 0.000 2.525 95 N HA 0.302 5.050 4.740 0.013 0.000 0.271 95 N C 0.133 175.548 175.510 -0.160 0.000 1.194 95 N CA -0.045 53.013 53.050 0.013 0.000 0.964 95 N CB 1.255 39.735 38.487 -0.012 0.000 1.126 95 N HN 0.770 nan 8.380 nan 0.000 0.452 96 T N -0.867 113.516 114.554 -0.284 0.000 2.817 96 T HA 0.299 4.657 4.350 0.013 0.000 0.293 96 T C -2.422 171.971 174.700 -0.511 0.000 0.964 96 T CA -1.619 60.049 62.100 -0.719 0.000 1.085 96 T CB 0.668 69.126 68.868 -0.683 0.000 0.921 96 T HN 0.215 nan 8.240 nan 0.000 0.502 97 P HA -0.030 nan 4.420 nan 0.000 0.263 97 P C 0.209 177.407 177.300 -0.170 0.000 1.162 97 P CA 0.114 63.043 63.100 -0.285 0.000 0.758 97 P CB 0.228 31.801 31.700 -0.212 0.000 0.773 98 D N 3.516 123.856 120.400 -0.101 0.000 3.304 98 D HA -0.070 4.578 4.640 0.013 0.000 0.241 98 D C 1.201 177.475 176.300 -0.043 0.000 1.310 98 D CA 1.910 55.874 54.000 -0.060 0.000 0.884 98 D CB -0.658 40.120 40.800 -0.037 0.000 1.167 98 D HN 0.708 nan 8.370 nan 0.000 0.598 99 G N 2.808 111.583 108.800 -0.041 0.000 2.272 99 G HA2 -0.097 3.871 3.960 0.013 0.000 0.280 99 G HA3 -0.097 3.871 3.960 0.013 0.000 0.280 99 G C 0.473 175.369 174.900 -0.006 0.000 1.067 99 G CA 0.353 45.442 45.100 -0.018 0.000 0.902 99 G HN 0.837 nan 8.290 nan 0.000 0.500 100 A N -0.453 122.354 122.820 -0.020 0.000 2.259 100 A HA 0.970 5.298 4.320 0.013 0.000 0.278 100 A C 1.172 178.793 177.584 0.061 0.000 1.107 100 A CA 0.788 52.845 52.037 0.034 0.000 0.828 100 A CB 0.499 19.527 19.000 0.047 0.000 1.111 100 A HN 2.126 nan 8.150 nan 0.000 0.498 101 A N -0.232 122.652 122.820 0.106 0.000 2.260 101 A HA 0.499 4.827 4.320 0.013 0.000 0.278 101 A C 0.629 178.298 177.584 0.141 0.000 1.269 101 A CA 0.107 52.205 52.037 0.102 0.000 0.824 101 A CB 0.070 19.123 19.000 0.089 0.000 1.238 101 A HN 0.729 nan 8.150 nan 0.000 0.507 102 K N -0.027 120.447 120.400 0.124 0.000 3.129 102 K HA 0.202 4.530 4.320 0.013 0.000 0.224 102 K C -0.258 176.433 176.600 0.152 0.000 1.249 102 K CA 0.050 56.423 56.287 0.143 0.000 1.177 102 K CB -0.220 32.343 32.500 0.105 0.000 1.393 102 K HN 0.624 nan 8.250 nan 0.000 0.459 103 Q N 1.614 121.527 119.800 0.189 0.000 2.304 103 Q HA 0.177 4.525 4.340 0.013 0.000 0.270 103 Q C -1.279 174.790 176.000 0.114 0.000 1.035 103 Q CA -0.862 55.011 55.803 0.118 0.000 0.781 103 Q CB 0.884 29.642 28.738 0.033 0.000 1.261 103 Q HN 0.244 nan 8.270 nan 0.000 0.444 104 F N 4.199 124.093 119.950 -0.092 0.000 2.608 104 F HA 0.177 4.711 4.527 0.011 0.000 0.380 104 F C -0.538 174.886 175.800 -0.626 0.000 1.083 104 F CA 0.553 58.383 58.000 -0.282 0.000 1.266 104 F CB 0.484 39.287 39.000 -0.328 0.000 1.076 104 F HN 0.503 nan 8.300 nan 0.000 0.574 105 R N 4.465 123.721 120.500 -2.074 0.000 2.476 105 R HA 0.505 4.853 4.340 0.013 0.000 0.305 105 R C 0.856 175.999 176.300 -1.929 0.000 0.965 105 R CA -0.501 54.560 56.100 -1.733 0.000 0.867 105 R CB 0.946 30.368 30.300 -1.463 0.000 1.176 105 R HN 0.707 nan 8.270 nan 0.000 0.447 106 R N 2.357 122.121 120.500 -1.226 0.000 2.249 106 R HA -0.166 4.182 4.340 0.013 0.000 0.230 106 R C 1.419 177.420 176.300 -0.498 0.000 1.121 106 R CA 1.983 57.600 56.100 -0.805 0.000 0.997 106 R CB -0.932 29.142 30.300 -0.378 0.000 0.867 106 R HN 0.748 nan 8.270 nan 0.000 0.465 107 E N -0.444 119.434 120.200 -0.538 0.000 2.085 107 E HA -0.182 4.176 4.350 0.013 0.000 0.194 107 E C 1.834 178.431 176.600 -0.004 0.000 0.994 107 E CA 1.583 57.831 56.400 -0.254 0.000 0.801 107 E CB -0.192 29.346 29.700 -0.271 0.000 0.743 107 E HN 0.814 nan 8.360 nan 0.000 0.453 108 W N -0.510 120.759 121.300 -0.053 0.000 2.341 108 W HA -0.138 4.530 4.660 0.013 0.000 0.283 108 W C 1.579 178.264 176.519 0.278 0.000 1.215 108 W CA 0.612 58.013 57.345 0.094 0.000 1.211 108 W CB -0.864 28.657 29.460 0.101 0.000 1.131 108 W HN 0.120 nan 8.180 nan 0.000 0.552 109 F N -0.257 119.779 119.950 0.142 0.000 2.619 109 F HA -0.018 4.515 4.527 0.011 0.000 0.293 109 F C 1.995 177.831 175.800 0.060 0.000 1.119 109 F CA 0.849 58.917 58.000 0.113 0.000 1.445 109 F CB -0.841 38.233 39.000 0.123 0.000 1.119 109 F HN -0.052 nan 8.300 nan 0.000 0.573 110 Q N -0.647 119.282 119.800 0.215 0.000 2.319 110 Q HA 0.237 4.585 4.340 0.013 0.000 0.209 110 Q C 1.445 177.495 176.000 0.083 0.000 0.884 110 Q CA 0.177 56.047 55.803 0.113 0.000 0.938 110 Q CB 0.303 29.084 28.738 0.071 0.000 1.098 110 Q HN 0.242 nan 8.270 nan 0.000 0.517 111 G N 0.393 109.259 108.800 0.110 0.000 2.588 111 G HA2 0.078 4.046 3.960 0.013 0.000 0.278 111 G HA3 0.078 4.046 3.960 0.013 0.000 0.278 111 G C -0.749 174.186 174.900 0.057 0.000 1.307 111 G CA -0.568 44.584 45.100 0.087 0.000 1.016 111 G HN -0.028 nan 8.290 nan 0.000 0.503 112 D N 0.190 120.615 120.400 0.043 0.000 2.359 112 D HA 0.507 5.155 4.640 0.013 0.000 0.250 112 D C 0.748 177.054 176.300 0.011 0.000 1.264 112 D CA 1.287 55.299 54.000 0.020 0.000 0.911 112 D CB 0.683 41.492 40.800 0.014 0.000 1.056 112 D HN 0.702 nan 8.370 nan 0.000 0.499 113 G N 1.149 109.946 108.800 -0.005 0.000 2.392 113 G HA2 0.266 4.234 3.960 0.013 0.000 0.260 113 G HA3 0.266 4.234 3.960 0.013 0.000 0.260 113 G C -1.346 173.520 174.900 -0.057 0.000 1.226 113 G CA -0.796 44.289 45.100 -0.026 0.000 0.913 113 G HN 0.320 nan 8.290 nan 0.000 0.483 114 M N 1.285 120.833 119.600 -0.086 0.000 2.093 114 M HA 0.531 5.019 4.480 0.013 0.000 0.297 114 M C -1.020 175.149 176.300 -0.218 0.000 0.938 114 M CA -0.568 54.651 55.300 -0.134 0.000 0.920 114 M CB 1.975 34.505 32.600 -0.117 0.000 1.517 114 M HN 0.277 nan 8.290 nan 0.000 0.427 115 V N 4.457 124.200 119.914 -0.284 0.000 2.407 115 V HA 0.456 4.584 4.120 0.013 0.000 0.278 115 V C -0.027 175.781 176.094 -0.476 0.000 1.037 115 V CA -0.480 61.549 62.300 -0.453 0.000 0.900 115 V CB 1.633 33.134 31.823 -0.536 0.000 0.983 115 V HN 0.742 nan 8.190 nan 0.000 0.459 116 R N 3.423 123.490 120.500 -0.722 0.000 2.474 116 R HA 0.809 5.157 4.340 0.013 0.000 0.295 116 R C -0.160 175.604 176.300 -0.892 0.000 0.980 116 R CA -0.392 55.160 56.100 -0.913 0.000 0.934 116 R CB 1.073 30.531 30.300 -1.403 0.000 1.101 116 R HN 0.816 nan 8.270 nan 0.000 0.469 117 R N 2.626 122.849 120.500 -0.462 0.000 2.740 117 R HA 0.483 4.831 4.340 0.013 0.000 0.282 117 R C -1.126 175.253 176.300 0.133 0.000 0.969 117 R CA -0.817 55.234 56.100 -0.082 0.000 0.918 117 R CB 1.487 31.772 30.300 -0.025 0.000 1.175 117 R HN 0.714 nan 8.270 nan 0.000 0.464 118 K N 2.227 122.842 120.400 0.358 0.000 2.541 118 K HA 0.371 4.699 4.320 0.013 0.000 0.250 118 K C -1.327 175.367 176.600 0.157 0.000 0.950 118 K CA -0.739 55.708 56.287 0.268 0.000 0.805 118 K CB 1.411 34.111 32.500 0.333 0.000 1.166 118 K HN 0.690 nan 8.250 nan 0.000 0.430 119 N N 3.224 121.977 118.700 0.088 0.000 2.508 119 N HA 0.438 5.186 4.740 0.013 0.000 0.285 119 N C -1.013 174.505 175.510 0.013 0.000 1.144 119 N CA -0.267 52.810 53.050 0.046 0.000 0.978 119 N CB 1.047 39.550 38.487 0.026 0.000 1.180 119 N HN 0.478 nan 8.380 nan 0.000 0.484 120 L N 2.495 123.709 121.223 -0.015 0.000 2.415 120 L HA 0.411 4.759 4.340 0.013 0.000 0.268 120 L C -2.408 174.405 176.870 -0.096 0.000 0.984 120 L CA -1.788 53.019 54.840 -0.055 0.000 0.853 120 L CB 2.240 44.261 42.059 -0.063 0.000 1.215 120 L HN 0.237 nan 8.230 nan 0.000 0.419 121 P HA 0.106 nan 4.420 nan 0.000 0.269 121 P C -0.613 176.526 177.300 -0.269 0.000 1.209 121 P CA -0.207 62.802 63.100 -0.151 0.000 0.776 121 P CB 0.588 32.217 31.700 -0.119 0.000 0.876 122 I N 2.127 122.475 120.570 -0.370 0.000 2.395 122 I HA 0.248 4.426 4.170 0.013 0.000 0.289 122 I C 0.830 176.544 176.117 -0.672 0.000 1.023 122 I CA -0.092 60.786 61.300 -0.704 0.000 1.350 122 I CB -0.008 37.469 38.000 -0.872 0.000 1.409 122 I HN 0.391 nan 8.210 nan 0.000 0.507 123 E N 5.552 125.331 120.200 -0.701 0.000 2.145 123 E HA 0.314 4.672 4.350 0.013 0.000 0.270 123 E C -1.536 174.791 176.600 -0.454 0.000 0.906 123 E CA -0.647 55.495 56.400 -0.430 0.000 0.761 123 E CB 1.206 30.765 29.700 -0.236 0.000 1.116 123 E HN 0.326 nan 8.360 nan 0.000 0.408 124 Y N 3.121 123.406 120.300 -0.024 0.000 2.676 124 Y HA 0.138 4.697 4.550 0.014 0.000 0.338 124 Y C 0.357 176.390 175.900 0.222 0.000 1.057 124 Y CA -0.849 57.344 58.100 0.155 0.000 1.314 124 Y CB 0.183 38.730 38.460 0.145 0.000 1.164 124 Y HN 0.389 nan 8.280 nan 0.000 0.509 125 N N 4.459 123.355 118.700 0.327 0.000 2.448 125 N HA 0.136 4.884 4.740 0.013 0.000 0.250 125 N C -0.571 175.086 175.510 0.245 0.000 1.136 125 N CA 0.141 53.323 53.050 0.219 0.000 0.953 125 N CB 0.127 38.696 38.487 0.136 0.000 1.251 125 N HN 0.556 nan 8.380 nan 0.000 0.502 126 L N 0.000 121.359 121.223 0.227 0.000 2.949 126 L HA 0.000 4.348 4.340 0.013 0.000 0.249 126 L CA 0.000 54.939 54.840 0.165 0.000 0.813 126 L CB 0.000 42.163 42.059 0.173 0.000 0.961 126 L HN 0.000 nan 8.230 nan 0.000 0.502