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 2gm3_1_E DATA FIRST_RESID 5 DATA SEQUENCE PTKVXVAVNA STIKDYPNPS ISCKRAFEWT LEKIVRSNTS DFKILLLHVQ DATA SEQUENCE VXXXXXXXXX XSIYASPEDF RDXRQSNKAK GLHLLEFFVN KCHEIGVGCE DATA SEQUENCE AWIKTGDPKD VICQEVKRVR PDFLVVGSRG LGXXXXXXXX TVSAFCVKHA DATA SEQUENCE ECPVXTIKRN ADETPSDPAD D 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 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.230 177.300 -0.117 0.000 1.155 5 P CA 0.000 63.025 63.100 -0.125 0.000 0.800 5 P CB 0.000 31.667 31.700 -0.055 0.000 0.726 6 T N 2.638 117.050 114.554 -0.236 0.000 2.799 6 T HA 0.207 4.555 4.350 -0.004 0.000 0.296 6 T C 0.128 174.862 174.700 0.057 0.000 0.947 6 T CA -0.158 61.893 62.100 -0.083 0.000 1.141 6 T CB 0.318 69.117 68.868 -0.115 0.000 0.891 6 T HN 0.182 nan 8.240 nan 0.000 0.533 7 K N 3.337 123.776 120.400 0.065 0.000 2.285 7 K HA 0.445 4.762 4.320 -0.004 0.000 0.286 7 K C -0.224 176.354 176.600 -0.037 0.000 1.072 7 K CA -0.449 55.868 56.287 0.051 0.000 0.913 7 K CB 0.769 33.302 32.500 0.054 0.000 1.067 7 K HN 0.310 nan 8.250 nan 0.000 0.479 11 A N 4.298 127.043 122.820 -0.125 0.000 2.309 11 A HA 0.847 5.164 4.320 -0.004 0.000 0.290 11 A C -0.078 177.423 177.584 -0.138 0.000 1.206 11 A CA -0.196 51.767 52.037 -0.124 0.000 0.850 11 A CB 0.858 19.824 19.000 -0.057 0.000 1.118 11 A HN 1.875 nan 8.150 nan 0.000 0.523 12 V N 1.939 121.759 119.914 -0.155 0.000 2.680 12 V HA 0.855 4.972 4.120 -0.004 0.000 0.309 12 V C -0.659 175.456 176.094 0.036 0.000 1.052 12 V CA -0.951 61.259 62.300 -0.151 0.000 0.908 12 V CB 1.799 33.373 31.823 -0.416 0.000 1.001 12 V HN 1.025 nan 8.190 nan 0.000 0.431 13 N N 2.494 121.215 118.700 0.035 0.000 2.774 13 N HA 0.754 5.492 4.740 -0.004 0.000 0.264 13 N C -0.592 174.899 175.510 -0.033 0.000 1.415 13 N CA -0.272 52.807 53.050 0.049 0.000 0.815 13 N CB 2.100 40.644 38.487 0.095 0.000 1.514 13 N HN 1.134 nan 8.380 nan 0.000 0.523 14 A N -0.059 122.731 122.820 -0.050 0.000 2.302 14 A HA 0.503 4.821 4.320 -0.004 0.000 0.285 14 A C 0.252 177.826 177.584 -0.018 0.000 1.105 14 A CA -0.510 51.495 52.037 -0.053 0.000 0.816 14 A CB 0.281 19.260 19.000 -0.034 0.000 1.067 14 A HN 0.651 nan 8.150 nan 0.000 0.489 15 S N -0.602 115.079 115.700 -0.032 0.000 2.565 15 S HA 0.317 4.785 4.470 -0.004 0.000 0.276 15 S C 1.439 176.039 174.600 0.001 0.000 1.326 15 S CA 0.179 58.367 58.200 -0.020 0.000 1.045 15 S CB 0.372 63.547 63.200 -0.041 0.000 0.918 15 S HN 0.985 nan 8.310 nan 0.000 0.505 16 T N 1.992 116.547 114.554 0.002 0.000 3.037 16 T HA 0.120 4.467 4.350 -0.004 0.000 0.251 16 T C 1.524 176.227 174.700 0.005 0.000 1.079 16 T CA 0.631 62.735 62.100 0.006 0.000 1.067 16 T CB -0.424 68.446 68.868 0.004 0.000 0.948 16 T HN 0.711 nan 8.240 nan 0.000 0.496 17 I N -2.126 118.445 120.570 0.002 0.000 3.300 17 I HA 0.464 4.632 4.170 -0.004 0.000 0.279 17 I C 0.533 176.650 176.117 0.001 0.000 1.172 17 I CA -0.548 60.753 61.300 0.001 0.000 1.431 17 I CB -0.072 37.928 38.000 0.000 0.000 1.240 17 I HN -0.173 nan 8.210 nan 0.000 0.453 18 K N 3.051 123.447 120.400 -0.007 0.000 2.326 18 K HA 0.059 4.377 4.320 -0.004 0.000 0.275 18 K C -0.169 176.430 176.600 -0.000 0.000 1.018 18 K CA -0.304 55.974 56.287 -0.014 0.000 0.962 18 K CB 0.455 32.933 32.500 -0.037 0.000 0.953 18 K HN 0.173 nan 8.250 nan 0.000 0.475 19 D N 1.992 122.396 120.400 0.006 0.000 2.449 19 D HA -0.134 4.504 4.640 -0.004 0.000 0.236 19 D C -0.597 175.734 176.300 0.052 0.000 1.149 19 D CA 0.245 54.269 54.000 0.041 0.000 0.878 19 D CB 0.426 41.244 40.800 0.030 0.000 1.198 19 D HN 0.327 nan 8.370 nan 0.000 0.446 20 Y N 3.376 123.654 120.300 -0.036 0.000 2.497 20 Y HA 0.266 4.815 4.550 -0.002 0.000 0.334 20 Y C -1.760 174.114 175.900 -0.044 0.000 1.199 20 Y CA -1.260 56.819 58.100 -0.034 0.000 1.425 20 Y CB 0.891 39.350 38.460 -0.002 0.000 1.291 20 Y HN 0.199 nan 8.280 nan 0.000 0.562 21 P HA 0.118 nan 4.420 nan 0.000 0.254 21 P C -1.023 176.140 177.300 -0.229 0.000 1.620 21 P CA -0.130 62.757 63.100 -0.356 0.000 1.050 21 P CB -0.018 31.415 31.700 -0.445 0.000 1.539 22 N N 2.880 121.451 118.700 -0.216 0.000 2.412 22 N HA 0.050 4.788 4.740 -0.004 0.000 0.254 22 N C -2.112 173.215 175.510 -0.305 0.000 1.232 22 N CA -0.568 52.296 53.050 -0.311 0.000 0.880 22 N CB 0.452 38.812 38.487 -0.212 0.000 1.076 22 N HN 0.227 nan 8.380 nan 0.000 0.458 23 P HA -0.009 nan 4.420 nan 0.000 0.272 23 P C -0.140 177.078 177.300 -0.138 0.000 1.230 23 P CA -0.295 62.639 63.100 -0.275 0.000 0.788 23 P CB 0.464 31.941 31.700 -0.372 0.000 0.949 24 S N 1.282 116.959 115.700 -0.039 0.000 2.568 24 S HA 0.059 4.527 4.470 -0.004 0.000 0.282 24 S C 1.606 176.211 174.600 0.008 0.000 1.338 24 S CA -0.400 57.793 58.200 -0.012 0.000 1.045 24 S CB -0.392 62.814 63.200 0.011 0.000 0.873 24 S HN 0.349 nan 8.310 nan 0.000 0.516 25 I N 2.222 122.796 120.570 0.007 0.000 2.151 25 I HA -0.259 3.909 4.170 -0.004 0.000 0.243 25 I C 2.902 179.052 176.117 0.055 0.000 1.080 25 I CA 1.807 63.123 61.300 0.026 0.000 1.339 25 I CB -0.901 37.109 38.000 0.018 0.000 1.039 25 I HN 0.929 nan 8.210 nan 0.000 0.409 26 S N 0.858 116.584 115.700 0.044 0.000 2.368 26 S HA -0.228 4.240 4.470 -0.004 0.000 0.224 26 S C 2.297 176.941 174.600 0.072 0.000 1.029 26 S CA 1.042 59.269 58.200 0.046 0.000 0.988 26 S CB -1.244 61.970 63.200 0.023 0.000 0.838 26 S HN 0.693 nan 8.310 nan 0.000 0.462 27 C N 1.425 120.773 119.300 0.080 0.000 2.450 27 C HA 0.258 4.716 4.460 -0.004 0.000 0.279 27 C C 2.591 177.714 174.990 0.221 0.000 1.335 27 C CA 0.761 59.835 59.018 0.094 0.000 1.749 27 C CB -1.265 26.497 27.740 0.037 0.000 1.963 27 C HN 0.645 nan 8.230 nan 0.000 0.501 28 K N 0.924 121.492 120.400 0.279 0.000 2.002 28 K HA -0.204 4.114 4.320 -0.004 0.000 0.209 28 K C 2.548 179.374 176.600 0.377 0.000 1.048 28 K CA 1.796 58.328 56.287 0.408 0.000 0.930 28 K CB -0.350 32.274 32.500 0.208 0.000 0.714 28 K HN 0.400 nan 8.250 nan 0.000 0.438 29 R N 0.920 121.564 120.500 0.239 0.000 2.096 29 R HA -0.111 4.227 4.340 -0.004 0.000 0.240 29 R C 1.915 178.367 176.300 0.254 0.000 1.139 29 R CA 2.006 58.235 56.100 0.216 0.000 0.952 29 R CB -0.956 29.422 30.300 0.130 0.000 0.854 29 R HN 0.317 nan 8.270 nan 0.000 0.436 30 A N -0.330 122.612 122.820 0.204 0.000 1.883 30 A HA -0.156 4.162 4.320 -0.004 0.000 0.217 30 A C 2.233 179.989 177.584 0.286 0.000 1.186 30 A CA 1.565 53.711 52.037 0.183 0.000 0.624 30 A CB -0.951 18.109 19.000 0.101 0.000 0.822 30 A HN 0.504 nan 8.150 nan 0.000 0.444 31 F N 0.597 120.641 119.950 0.157 0.000 2.075 31 F HA -0.139 4.386 4.527 -0.003 0.000 0.297 31 F C 2.205 178.134 175.800 0.214 0.000 1.113 31 F CA 2.273 60.367 58.000 0.156 0.000 1.218 31 F CB -0.402 38.706 39.000 0.180 0.000 0.984 31 F HN 0.340 nan 8.300 nan 0.000 0.472 32 E N -0.823 119.564 120.200 0.312 0.000 2.085 32 E HA -0.293 4.055 4.350 -0.004 0.000 0.194 32 E C 1.903 178.545 176.600 0.071 0.000 0.994 32 E CA 1.668 58.156 56.400 0.147 0.000 0.801 32 E CB -0.555 29.302 29.700 0.262 0.000 0.743 32 E HN 0.685 nan 8.360 nan 0.000 0.453 33 W N 1.007 122.302 121.300 -0.008 0.000 2.355 33 W HA -0.203 4.455 4.660 -0.004 0.000 0.309 33 W C 2.208 178.678 176.519 -0.081 0.000 1.206 33 W CA 1.995 59.324 57.345 -0.026 0.000 1.284 33 W CB -0.374 29.091 29.460 0.009 0.000 1.145 33 W HN -0.070 nan 8.180 nan 0.000 0.502 34 T N 1.741 116.453 114.554 0.265 0.000 2.684 34 T HA -0.260 4.088 4.350 -0.004 0.000 0.267 34 T C 1.875 176.402 174.700 -0.288 0.000 1.036 34 T CA 2.004 64.137 62.100 0.054 0.000 1.148 34 T CB -0.730 68.201 68.868 0.105 0.000 0.863 34 T HN 0.155 nan 8.240 nan 0.000 0.436 35 L N 0.543 121.548 121.223 -0.363 0.000 2.012 35 L HA -0.153 4.185 4.340 -0.004 0.000 0.210 35 L C 2.798 179.472 176.870 -0.326 0.000 1.073 35 L CA 1.620 56.236 54.840 -0.372 0.000 0.748 35 L CB -0.591 41.237 42.059 -0.385 0.000 0.891 35 L HN 0.368 nan 8.230 nan 0.000 0.431 36 E N -0.236 119.766 120.200 -0.330 0.000 2.028 36 E HA -0.176 4.172 4.350 -0.004 0.000 0.191 36 E C 2.164 178.510 176.600 -0.422 0.000 0.988 36 E CA 0.966 57.171 56.400 -0.324 0.000 0.799 36 E CB 0.164 29.671 29.700 -0.321 0.000 0.755 36 E HN 0.261 nan 8.360 nan 0.000 0.447 37 K N -0.053 119.938 120.400 -0.682 0.000 2.284 37 K HA 0.079 4.396 4.320 -0.004 0.000 0.198 37 K C 1.941 178.212 176.600 -0.549 0.000 1.048 37 K CA 0.466 56.300 56.287 -0.755 0.000 0.987 37 K CB 0.418 32.053 32.500 -1.442 0.000 0.800 37 K HN 0.145 nan 8.250 nan 0.000 0.486 38 I N -0.137 120.112 120.570 -0.534 0.000 2.900 38 I HA -0.055 4.113 4.170 -0.004 0.000 0.251 38 I C 2.180 177.908 176.117 -0.648 0.000 1.102 38 I CA 0.553 61.587 61.300 -0.444 0.000 1.457 38 I CB -0.794 37.017 38.000 -0.315 0.000 1.285 38 I HN -0.259 nan 8.210 nan 0.000 0.459 39 V N 0.979 120.459 119.914 -0.723 0.000 2.453 39 V HA -0.140 3.978 4.120 -0.004 0.000 0.247 39 V C 1.515 177.442 176.094 -0.280 0.000 1.048 39 V CA 0.919 62.795 62.300 -0.707 0.000 1.049 39 V CB -0.547 30.995 31.823 -0.468 0.000 0.672 39 V HN 0.444 nan 8.190 nan 0.000 0.457 40 R N 0.388 120.736 120.500 -0.252 0.000 3.726 40 R HA -0.299 4.039 4.340 -0.004 0.000 0.510 40 R C 1.722 177.971 176.300 -0.085 0.000 0.241 40 R CA 1.645 57.653 56.100 -0.154 0.000 1.592 40 R CB -1.908 28.319 30.300 -0.123 0.000 0.955 40 R HN 0.579 nan 8.270 nan 0.000 0.585 41 S N 0.817 116.491 115.700 -0.044 0.000 2.562 41 S HA 0.044 4.512 4.470 -0.004 0.000 0.221 41 S C 0.563 175.174 174.600 0.019 0.000 0.975 41 S CA 0.287 58.477 58.200 -0.018 0.000 0.918 41 S CB -0.081 63.110 63.200 -0.016 0.000 0.772 41 S HN 0.396 nan 8.310 nan 0.000 0.531 42 N N 3.258 121.992 118.700 0.055 0.000 3.245 42 N HA 0.100 4.837 4.740 -0.004 0.000 0.296 42 N C 0.811 176.433 175.510 0.187 0.000 1.254 42 N CA 0.525 53.649 53.050 0.123 0.000 1.190 42 N CB 0.752 39.351 38.487 0.186 0.000 1.460 42 N HN 0.642 nan 8.380 nan 0.000 0.538 43 T N -3.693 110.926 114.554 0.109 0.000 3.055 43 T HA 0.004 4.352 4.350 -0.004 0.000 0.265 43 T C 1.694 176.467 174.700 0.121 0.000 1.111 43 T CA 0.491 62.658 62.100 0.113 0.000 1.118 43 T CB 0.127 69.025 68.868 0.051 0.000 0.909 43 T HN 0.041 nan 8.240 nan 0.000 0.501 44 S N 1.601 117.354 115.700 0.088 0.000 2.496 44 S HA 0.054 4.522 4.470 -0.004 0.000 0.224 44 S C 1.079 175.693 174.600 0.023 0.000 0.996 44 S CA 0.474 58.705 58.200 0.052 0.000 0.927 44 S CB -0.224 62.991 63.200 0.025 0.000 0.774 44 S HN 0.558 nan 8.310 nan 0.000 0.524 45 D N -0.146 120.273 120.400 0.031 0.000 2.349 45 D HA 0.210 4.847 4.640 -0.004 0.000 0.215 45 D C -0.395 175.575 176.300 -0.550 0.000 1.016 45 D CA 0.520 54.388 54.000 -0.220 0.000 0.870 45 D CB 0.271 40.916 40.800 -0.258 0.000 0.917 45 D HN 0.247 nan 8.370 nan 0.000 0.524 46 F N 0.002 119.972 119.950 0.034 0.000 2.599 46 F HA 0.437 4.962 4.527 -0.004 0.000 0.311 46 F C -0.085 175.736 175.800 0.035 0.000 1.076 46 F CA -1.223 56.801 58.000 0.040 0.000 0.937 46 F CB 1.939 40.963 39.000 0.039 0.000 1.282 46 F HN -0.523 nan 8.300 nan 0.000 0.460 47 K N 2.998 123.524 120.400 0.211 0.000 2.507 47 K HA 0.553 4.871 4.320 -0.004 0.000 0.251 47 K C -1.782 174.903 176.600 0.141 0.000 0.943 47 K CA -0.535 55.841 56.287 0.148 0.000 0.794 47 K CB 1.333 33.894 32.500 0.101 0.000 1.188 47 K HN 0.522 nan 8.250 nan 0.000 0.428 48 I N 5.921 126.577 120.570 0.143 0.000 2.331 48 I HA 0.256 4.424 4.170 -0.004 0.000 0.292 48 I C -0.288 175.911 176.117 0.136 0.000 0.998 48 I CA -0.669 60.708 61.300 0.128 0.000 1.267 48 I CB 1.038 39.151 38.000 0.188 0.000 1.386 48 I HN 0.562 nan 8.210 nan 0.000 0.476 49 L N 7.386 128.668 121.223 0.098 0.000 2.295 49 L HA 0.459 4.797 4.340 -0.004 0.000 0.281 49 L C -0.417 176.388 176.870 -0.108 0.000 1.018 49 L CA -0.393 54.530 54.840 0.138 0.000 0.841 49 L CB 1.074 43.301 42.059 0.279 0.000 1.218 49 L HN 0.351 nan 8.230 nan 0.000 0.424 50 L N 4.904 126.006 121.223 -0.202 0.000 2.264 50 L HA 0.467 4.804 4.340 -0.004 0.000 0.289 50 L C -0.536 175.926 176.870 -0.681 0.000 1.044 50 L CA -0.405 54.229 54.840 -0.342 0.000 0.807 50 L CB 1.554 43.494 42.059 -0.198 0.000 1.192 50 L HN 0.408 nan 8.230 nan 0.000 0.425 51 L N 3.879 124.722 121.223 -0.633 0.000 2.333 51 L HA 0.495 4.832 4.340 -0.004 0.000 0.280 51 L C -0.815 175.860 176.870 -0.325 0.000 1.004 51 L CA -0.256 54.139 54.840 -0.741 0.000 0.820 51 L CB 1.281 42.947 42.059 -0.655 0.000 1.247 51 L HN 0.486 nan 8.230 nan 0.000 0.416 52 H N 3.783 122.645 119.070 -0.346 0.000 2.466 52 H HA 0.682 5.236 4.556 -0.004 0.000 0.338 52 H C -1.485 173.765 175.328 -0.130 0.000 1.091 52 H CA -0.675 55.264 56.048 -0.182 0.000 1.207 52 H CB 1.599 31.297 29.762 -0.107 0.000 1.466 52 H HN 0.427 nan 8.280 nan 0.000 0.493 53 V N 6.220 125.752 119.914 -0.637 0.000 2.370 53 V HA 0.220 4.338 4.120 -0.004 0.000 0.279 53 V C 0.195 175.845 176.094 -0.739 0.000 1.029 53 V CA -0.712 61.275 62.300 -0.522 0.000 0.870 53 V CB 1.167 32.849 31.823 -0.236 0.000 0.984 53 V HN 0.774 nan 8.190 nan 0.000 0.451 54 Q N 3.297 122.803 119.800 -0.491 0.000 2.256 54 Q HA 0.566 4.903 4.340 -0.004 0.000 0.254 54 Q C -0.808 175.114 176.000 -0.132 0.000 0.916 54 Q CA -0.358 55.285 55.803 -0.268 0.000 0.932 54 Q CB 1.922 30.586 28.738 -0.123 0.000 1.207 54 Q HN 0.637 nan 8.270 nan 0.000 0.426 67 I N 4.382 124.707 120.570 -0.409 0.000 2.533 67 I HA 0.487 4.654 4.170 -0.004 0.000 0.290 67 I C -1.531 174.284 176.117 -0.504 0.000 1.056 67 I CA -0.657 60.476 61.300 -0.278 0.000 1.057 67 I CB 1.940 39.856 38.000 -0.140 0.000 1.240 67 I HN 0.589 nan 8.210 nan 0.000 0.423 68 Y N 3.990 124.201 120.300 -0.149 0.000 2.341 68 Y HA 0.595 5.143 4.550 -0.004 0.000 0.338 68 Y C 0.551 176.394 175.900 -0.096 0.000 0.965 68 Y CA -0.624 57.321 58.100 -0.259 0.000 1.108 68 Y CB 2.066 40.178 38.460 -0.579 0.000 1.180 68 Y HN 0.608 nan 8.280 nan 0.000 0.458 69 A N 1.637 124.480 122.820 0.038 0.000 2.508 69 A HA 0.513 4.830 4.320 -0.004 0.000 0.250 69 A C 0.017 177.653 177.584 0.087 0.000 1.208 69 A CA 0.451 52.523 52.037 0.058 0.000 0.960 69 A CB 0.121 19.126 19.000 0.007 0.000 1.099 69 A HN 0.630 nan 8.150 nan 0.000 0.542 70 S N -2.450 113.325 115.700 0.125 0.000 2.578 70 S HA 0.501 4.969 4.470 -0.004 0.000 0.272 70 S C -2.922 171.820 174.600 0.237 0.000 1.145 70 S CA -0.673 57.610 58.200 0.138 0.000 0.835 70 S CB 0.980 64.226 63.200 0.076 0.000 1.104 70 S HN -0.142 nan 8.310 nan 0.000 0.458 71 P HA -0.049 nan 4.420 nan 0.000 0.218 71 P C 1.371 178.827 177.300 0.260 0.000 1.149 71 P CA 1.125 64.395 63.100 0.284 0.000 0.817 71 P CB 0.080 31.866 31.700 0.143 0.000 0.785 72 E N 0.073 120.363 120.200 0.151 0.000 2.118 72 E HA -0.244 4.104 4.350 -0.004 0.000 0.195 72 E C 1.269 177.926 176.600 0.094 0.000 0.992 72 E CA 1.230 57.691 56.400 0.103 0.000 0.804 72 E CB -0.358 29.375 29.700 0.056 0.000 0.741 72 E HN 0.189 nan 8.360 nan 0.000 0.458 73 D N -0.440 120.000 120.400 0.066 0.000 2.178 73 D HA -0.150 4.488 4.640 -0.004 0.000 0.201 73 D C 1.674 177.982 176.300 0.014 0.000 0.980 73 D CA 0.868 54.850 54.000 -0.030 0.000 0.842 73 D CB -0.310 40.409 40.800 -0.136 0.000 0.948 73 D HN 0.274 nan 8.370 nan 0.000 0.472 74 F N 0.978 121.052 119.950 0.208 0.000 2.259 74 F HA 0.016 4.541 4.527 -0.003 0.000 0.298 74 F C 2.554 178.413 175.800 0.098 0.000 1.088 74 F CA 0.599 58.683 58.000 0.140 0.000 1.358 74 F CB -0.072 38.937 39.000 0.014 0.000 1.040 74 F HN -0.196 nan 8.300 nan 0.000 0.505 75 R N 0.324 120.964 120.500 0.235 0.000 2.070 75 R HA -0.092 4.246 4.340 -0.004 0.000 0.233 75 R C 0.554 176.915 176.300 0.101 0.000 1.137 75 R CA 1.168 57.356 56.100 0.145 0.000 0.945 75 R CB -0.629 29.735 30.300 0.106 0.000 0.845 75 R HN 0.153 nan 8.270 nan 0.000 0.430 79 Q N 0.685 120.495 119.800 0.018 0.000 2.175 79 Q HA 0.176 4.514 4.340 -0.004 0.000 0.225 79 Q C 0.017 175.953 176.000 -0.108 0.000 0.837 79 Q CA -0.184 55.544 55.803 -0.124 0.000 1.032 79 Q CB 1.566 30.204 28.738 -0.167 0.000 1.137 79 Q HN 0.175 nan 8.270 nan 0.000 0.483 80 S N -0.535 115.145 115.700 -0.033 0.000 2.600 80 S HA 0.128 4.595 4.470 -0.004 0.000 0.265 80 S C 0.935 175.519 174.600 -0.026 0.000 1.325 80 S CA -0.505 57.679 58.200 -0.027 0.000 1.002 80 S CB 0.760 63.961 63.200 0.001 0.000 0.921 80 S HN 0.158 nan 8.310 nan 0.000 0.554 81 N N 1.256 119.950 118.700 -0.010 0.000 2.223 81 N HA -0.055 4.683 4.740 -0.004 0.000 0.185 81 N C 1.468 177.007 175.510 0.048 0.000 1.016 81 N CA 1.197 54.262 53.050 0.025 0.000 0.863 81 N CB -0.427 38.078 38.487 0.031 0.000 0.983 81 N HN 0.638 nan 8.380 nan 0.000 0.429 82 K N 0.731 121.146 120.400 0.025 0.000 2.002 82 K HA 0.017 4.335 4.320 -0.004 0.000 0.209 82 K C 2.079 178.662 176.600 -0.027 0.000 1.048 82 K CA 1.240 57.541 56.287 0.023 0.000 0.930 82 K CB -0.188 32.324 32.500 0.020 0.000 0.714 82 K HN 0.125 nan 8.250 nan 0.000 0.438 83 A N 1.868 124.652 122.820 -0.061 0.000 1.865 83 A HA -0.259 4.058 4.320 -0.004 0.000 0.217 83 A C 1.943 179.307 177.584 -0.366 0.000 1.191 83 A CA 1.942 53.858 52.037 -0.201 0.000 0.623 83 A CB -0.519 18.454 19.000 -0.046 0.000 0.826 83 A HN 0.237 nan 8.150 nan 0.000 0.444 84 K N -1.011 119.362 120.400 -0.044 0.000 2.052 84 K HA -0.219 4.098 4.320 -0.004 0.000 0.215 84 K C 2.103 178.687 176.600 -0.028 0.000 1.053 84 K CA 1.641 57.992 56.287 0.107 0.000 0.934 84 K CB -0.711 31.842 32.500 0.088 0.000 0.717 84 K HN 0.511 nan 8.250 nan 0.000 0.450 85 G N 1.004 109.794 108.800 -0.017 0.000 2.446 85 G HA2 -0.247 3.710 3.960 -0.004 0.000 0.217 85 G HA3 -0.247 3.710 3.960 -0.004 0.000 0.217 85 G C 1.479 176.363 174.900 -0.026 0.000 1.168 85 G CA 1.014 46.126 45.100 0.019 0.000 0.771 85 G HN 0.129 nan 8.290 nan 0.000 0.551 86 L N -0.285 120.892 121.223 -0.077 0.000 2.056 86 L HA -0.033 4.304 4.340 -0.004 0.000 0.207 86 L C 2.753 179.627 176.870 0.007 0.000 1.078 86 L CA 0.965 55.778 54.840 -0.045 0.000 0.749 86 L CB -0.572 41.446 42.059 -0.069 0.000 0.901 86 L HN 0.168 nan 8.230 nan 0.000 0.433 87 H N -0.478 118.611 119.070 0.031 0.000 2.421 87 H HA -0.150 4.404 4.556 -0.005 0.000 0.298 87 H C 2.158 177.470 175.328 -0.025 0.000 1.087 87 H CA 1.259 57.300 56.048 -0.011 0.000 1.330 87 H CB -0.250 29.477 29.762 -0.058 0.000 1.388 87 H HN 0.163 nan 8.280 nan 0.000 0.526 88 L N 0.161 121.420 121.223 0.061 0.000 1.994 88 L HA -0.139 4.199 4.340 -0.004 0.000 0.208 88 L C 2.141 179.093 176.870 0.138 0.000 1.071 88 L CA 1.075 55.917 54.840 0.004 0.000 0.745 88 L CB -0.713 41.263 42.059 -0.140 0.000 0.892 88 L HN 0.086 nan 8.230 nan 0.000 0.431 89 L N -0.440 120.853 121.223 0.116 0.000 2.046 89 L HA -0.228 4.110 4.340 -0.004 0.000 0.208 89 L C 2.551 179.509 176.870 0.146 0.000 1.077 89 L CA 1.689 56.620 54.840 0.151 0.000 0.747 89 L CB -1.098 41.018 42.059 0.094 0.000 0.896 89 L HN 0.430 nan 8.230 nan 0.000 0.432 90 E N -1.157 119.108 120.200 0.108 0.000 2.118 90 E HA -0.292 4.055 4.350 -0.004 0.000 0.195 90 E C 2.236 178.848 176.600 0.020 0.000 0.992 90 E CA 1.096 57.535 56.400 0.066 0.000 0.804 90 E CB -0.198 29.544 29.700 0.071 0.000 0.741 90 E HN 0.391 nan 8.360 nan 0.000 0.458 91 F N -0.097 119.758 119.950 -0.158 0.000 2.069 91 F HA -0.212 4.313 4.527 -0.002 0.000 0.298 91 F C 1.623 177.183 175.800 -0.401 0.000 1.113 91 F CA 1.732 59.528 58.000 -0.340 0.000 1.214 91 F CB -0.301 38.362 39.000 -0.561 0.000 0.978 91 F HN 0.020 nan 8.300 nan 0.000 0.474 92 F N -0.875 119.049 119.950 -0.044 0.000 2.293 92 F HA -0.091 4.433 4.527 -0.004 0.000 0.297 92 F C 2.223 177.916 175.800 -0.179 0.000 1.089 92 F CA 0.774 58.577 58.000 -0.328 0.000 1.377 92 F CB -0.685 38.028 39.000 -0.478 0.000 1.051 92 F HN -0.220 nan 8.300 nan 0.000 0.511 93 V N 0.231 120.201 119.914 0.093 0.000 2.358 93 V HA -0.292 3.826 4.120 -0.004 0.000 0.246 93 V C 1.843 177.975 176.094 0.064 0.000 1.047 93 V CA 2.001 64.358 62.300 0.096 0.000 1.035 93 V CB -0.642 31.227 31.823 0.076 0.000 0.658 93 V HN 0.293 nan 8.190 nan 0.000 0.452 94 N N 0.042 118.716 118.700 -0.042 0.000 2.142 94 N HA -0.121 4.617 4.740 -0.004 0.000 0.186 94 N C 1.801 177.296 175.510 -0.025 0.000 1.023 94 N CA 0.942 53.955 53.050 -0.060 0.000 0.852 94 N CB -0.220 38.168 38.487 -0.166 0.000 0.998 94 N HN 0.320 nan 8.380 nan 0.000 0.424 95 K N 0.285 120.621 120.400 -0.106 0.000 2.063 95 K HA -0.044 4.274 4.320 -0.004 0.000 0.208 95 K C 2.112 178.829 176.600 0.196 0.000 1.048 95 K CA 0.812 57.117 56.287 0.030 0.000 0.928 95 K CB -0.844 31.736 32.500 0.134 0.000 0.713 95 K HN 0.300 nan 8.250 nan 0.000 0.442 96 C N -0.243 119.219 119.300 0.271 0.000 2.446 96 C HA -0.076 4.382 4.460 -0.004 0.000 0.277 96 C C 2.679 177.770 174.990 0.169 0.000 1.275 96 C CA 0.664 59.832 59.018 0.250 0.000 1.727 96 C CB -1.052 26.851 27.740 0.272 0.000 2.010 96 C HN 0.559 nan 8.230 nan 0.000 0.486 97 H N 1.007 120.117 119.070 0.068 0.000 2.387 97 H HA -0.114 4.440 4.556 -0.004 0.000 0.299 97 H C 2.115 177.457 175.328 0.023 0.000 1.090 97 H CA 1.870 57.942 56.048 0.039 0.000 1.332 97 H CB -0.114 29.661 29.762 0.022 0.000 1.386 97 H HN 0.523 nan 8.280 nan 0.000 0.516 98 E N -0.140 120.105 120.200 0.074 0.000 2.077 98 E HA -0.127 4.221 4.350 -0.004 0.000 0.193 98 E C 2.008 178.590 176.600 -0.031 0.000 0.989 98 E CA 1.526 57.932 56.400 0.010 0.000 0.800 98 E CB -0.020 29.692 29.700 0.019 0.000 0.746 98 E HN 0.781 nan 8.360 nan 0.000 0.452 99 I N -4.024 116.541 120.570 -0.009 0.000 3.883 99 I HA 0.333 4.501 4.170 -0.004 0.000 0.326 99 I C 1.129 177.230 176.117 -0.027 0.000 1.283 99 I CA 0.571 61.860 61.300 -0.018 0.000 1.161 99 I CB 0.431 38.426 38.000 -0.009 0.000 1.012 99 I HN 0.127 nan 8.210 nan 0.000 0.421 100 G N 1.840 110.613 108.800 -0.045 0.000 2.136 100 G HA2 -0.205 3.752 3.960 -0.004 0.000 0.242 100 G HA3 -0.205 3.752 3.960 -0.004 0.000 0.242 100 G C 0.062 174.967 174.900 0.009 0.000 0.989 100 G CA 0.143 45.213 45.100 -0.049 0.000 0.682 100 G HN 0.296 nan 8.290 nan 0.000 0.522 101 V N 1.020 120.961 119.914 0.044 0.000 2.498 101 V HA 0.619 4.737 4.120 -0.004 0.000 0.279 101 V C 1.495 177.652 176.094 0.104 0.000 1.048 101 V CA 0.111 62.459 62.300 0.081 0.000 0.967 101 V CB 1.352 33.228 31.823 0.088 0.000 0.988 101 V HN 0.755 nan 8.190 nan 0.000 0.473 102 G N 3.535 112.396 108.800 0.102 0.000 2.432 102 G HA2 0.363 4.321 3.960 -0.004 0.000 0.239 102 G HA3 0.363 4.321 3.960 -0.004 0.000 0.239 102 G C -0.104 174.877 174.900 0.136 0.000 1.291 102 G CA 0.369 45.535 45.100 0.110 0.000 0.863 102 G HN 1.256 nan 8.290 nan 0.000 0.560 103 C N 0.868 120.255 119.300 0.146 0.000 3.173 103 C HA 0.869 5.327 4.460 -0.004 0.000 0.310 103 C C -0.809 174.285 174.990 0.174 0.000 1.306 103 C CA -1.198 57.921 59.018 0.167 0.000 1.426 103 C CB 1.420 29.271 27.740 0.186 0.000 1.800 103 C HN 0.788 nan 8.230 nan 0.000 0.470 104 E N 0.920 121.252 120.200 0.219 0.000 2.272 104 E HA 0.698 5.046 4.350 -0.004 0.000 0.269 104 E C -0.809 176.010 176.600 0.364 0.000 0.877 104 E CA -0.449 56.124 56.400 0.290 0.000 0.755 104 E CB 2.337 32.222 29.700 0.309 0.000 1.192 104 E HN 1.121 nan 8.360 nan 0.000 0.422 105 A N 2.995 126.028 122.820 0.354 0.000 2.393 105 A HA 0.808 5.126 4.320 -0.004 0.000 0.306 105 A C -1.758 176.046 177.584 0.366 0.000 1.050 105 A CA -0.659 51.505 52.037 0.212 0.000 0.724 105 A CB 0.656 19.718 19.000 0.104 0.000 1.248 105 A HN 0.689 nan 8.150 nan 0.000 0.424 106 W N 0.834 122.166 121.300 0.054 0.000 2.959 106 W HA 0.786 5.444 4.660 -0.003 0.000 0.358 106 W C -2.091 174.462 176.519 0.055 0.000 1.228 106 W CA -0.946 56.428 57.345 0.048 0.000 1.183 106 W CB 0.648 30.127 29.460 0.032 0.000 1.467 106 W HN 0.531 nan 8.180 nan 0.000 0.578 107 I N 2.705 123.399 120.570 0.206 0.000 2.474 107 I HA 0.425 4.593 4.170 -0.004 0.000 0.294 107 I C -0.153 176.067 176.117 0.172 0.000 1.005 107 I CA -1.258 60.092 61.300 0.083 0.000 1.113 107 I CB 1.735 39.791 38.000 0.093 0.000 1.289 107 I HN 0.273 nan 8.210 nan 0.000 0.436 108 K N 3.067 123.502 120.400 0.058 0.000 2.400 108 K HA 0.664 4.981 4.320 -0.004 0.000 0.246 108 K C -0.793 175.791 176.600 -0.027 0.000 0.995 108 K CA -0.620 55.712 56.287 0.075 0.000 0.840 108 K CB 2.511 35.087 32.500 0.127 0.000 1.293 108 K HN 0.656 nan 8.250 nan 0.000 0.445 109 T N -1.330 113.217 114.554 -0.012 0.000 2.918 109 T HA 0.837 5.185 4.350 -0.004 0.000 0.286 109 T C 0.374 175.050 174.700 -0.041 0.000 1.026 109 T CA -0.413 61.662 62.100 -0.041 0.000 1.031 109 T CB 1.903 70.758 68.868 -0.022 0.000 1.046 109 T HN 0.795 nan 8.240 nan 0.000 0.479 110 G N 1.221 109.986 108.800 -0.058 0.000 2.280 110 G HA2 0.144 4.102 3.960 -0.004 0.000 0.277 110 G HA3 0.144 4.102 3.960 -0.004 0.000 0.277 110 G C -1.600 173.256 174.900 -0.075 0.000 1.288 110 G CA -0.698 44.369 45.100 -0.055 0.000 1.075 110 G HN 0.915 nan 8.290 nan 0.000 0.480 111 D N 1.192 121.544 120.400 -0.081 0.000 2.339 111 D HA 0.523 5.161 4.640 -0.004 0.000 0.256 111 D C -0.662 175.565 176.300 -0.122 0.000 1.214 111 D CA -1.500 52.434 54.000 -0.109 0.000 0.877 111 D CB 1.492 42.213 40.800 -0.132 0.000 1.111 111 D HN 0.019 nan 8.370 nan 0.000 0.478 112 P HA -0.237 nan 4.420 nan 0.000 0.215 112 P C 1.102 178.343 177.300 -0.098 0.000 1.163 112 P CA 1.995 65.032 63.100 -0.105 0.000 0.894 112 P CB -0.029 31.619 31.700 -0.087 0.000 0.791 113 K N -0.835 119.460 120.400 -0.174 0.000 2.057 113 K HA -0.178 4.140 4.320 -0.004 0.000 0.207 113 K C 1.727 178.244 176.600 -0.139 0.000 1.049 113 K CA 1.921 58.087 56.287 -0.201 0.000 0.931 113 K CB -1.008 31.185 32.500 -0.510 0.000 0.714 113 K HN -0.018 nan 8.250 nan 0.000 0.440 114 D N 1.073 121.326 120.400 -0.244 0.000 2.097 114 D HA -0.093 4.545 4.640 -0.004 0.000 0.197 114 D C 1.991 178.316 176.300 0.041 0.000 0.984 114 D CA 0.925 54.898 54.000 -0.044 0.000 0.826 114 D CB 0.110 40.852 40.800 -0.095 0.000 0.973 114 D HN 0.063 nan 8.370 nan 0.000 0.460 115 V N 0.594 120.506 119.914 -0.004 0.000 2.358 115 V HA -0.201 3.917 4.120 -0.004 0.000 0.246 115 V C 2.488 178.616 176.094 0.057 0.000 1.047 115 V CA 1.081 63.394 62.300 0.022 0.000 1.035 115 V CB -0.381 31.435 31.823 -0.011 0.000 0.658 115 V HN 0.246 nan 8.190 nan 0.000 0.452 116 I N -0.402 120.198 120.570 0.050 0.000 2.163 116 I HA -0.316 3.852 4.170 -0.004 0.000 0.243 116 I C 2.595 178.781 176.117 0.115 0.000 1.085 116 I CA 1.775 63.118 61.300 0.071 0.000 1.347 116 I CB -0.507 37.535 38.000 0.069 0.000 1.044 116 I HN 0.351 nan 8.210 nan 0.000 0.408 117 C N -0.153 119.242 119.300 0.159 0.000 2.429 117 C HA -0.180 4.277 4.460 -0.004 0.000 0.277 117 C C 2.828 177.889 174.990 0.119 0.000 1.262 117 C CA 0.778 59.893 59.018 0.163 0.000 1.733 117 C CB -1.068 26.816 27.740 0.239 0.000 2.010 117 C HN 0.511 nan 8.230 nan 0.000 0.483 118 Q N 0.276 120.140 119.800 0.106 0.000 2.124 118 Q HA -0.160 4.178 4.340 -0.004 0.000 0.202 118 Q C 2.284 178.341 176.000 0.095 0.000 0.977 118 Q CA 1.349 57.203 55.803 0.084 0.000 0.850 118 Q CB -0.042 28.736 28.738 0.067 0.000 0.901 118 Q HN 0.625 nan 8.270 nan 0.000 0.429 119 E N -0.431 119.842 120.200 0.123 0.000 2.107 119 E HA -0.121 4.227 4.350 -0.004 0.000 0.191 119 E C 2.141 178.835 176.600 0.158 0.000 0.982 119 E CA 0.749 57.252 56.400 0.172 0.000 0.809 119 E CB -0.097 29.753 29.700 0.249 0.000 0.756 119 E HN 0.194 nan 8.360 nan 0.000 0.459 120 V N 2.578 122.570 119.914 0.130 0.000 2.282 120 V HA -0.317 3.801 4.120 -0.004 0.000 0.249 120 V C 2.400 178.548 176.094 0.089 0.000 1.057 120 V CA 2.594 64.959 62.300 0.110 0.000 1.032 120 V CB -0.629 31.253 31.823 0.099 0.000 0.645 120 V HN 0.378 nan 8.190 nan 0.000 0.447 121 K N 0.234 120.681 120.400 0.078 0.000 2.365 121 K HA -0.125 4.192 4.320 -0.004 0.000 0.199 121 K C 2.203 178.831 176.600 0.047 0.000 1.045 121 K CA 1.175 57.496 56.287 0.058 0.000 0.962 121 K CB -0.156 32.373 32.500 0.049 0.000 0.759 121 K HN 0.326 nan 8.250 nan 0.000 0.469 122 R N 1.010 121.542 120.500 0.054 0.000 2.066 122 R HA 0.018 4.355 4.340 -0.004 0.000 0.224 122 R C 1.803 178.114 176.300 0.017 0.000 1.122 122 R CA 0.997 57.115 56.100 0.030 0.000 0.974 122 R CB 0.111 30.430 30.300 0.032 0.000 0.871 122 R HN 0.119 nan 8.270 nan 0.000 0.435 123 V N 0.610 120.551 119.914 0.046 0.000 2.878 123 V HA 0.042 4.160 4.120 -0.004 0.000 0.250 123 V C 0.410 176.533 176.094 0.048 0.000 1.075 123 V CA 0.397 62.719 62.300 0.036 0.000 1.096 123 V CB -0.578 31.320 31.823 0.124 0.000 0.724 123 V HN 0.397 nan 8.190 nan 0.000 0.467 124 R N -0.142 120.395 120.500 0.061 0.000 3.059 124 R HA -0.143 4.195 4.340 -0.004 0.000 0.251 124 R C -2.344 173.997 176.300 0.069 0.000 0.886 124 R CA 0.353 56.489 56.100 0.061 0.000 0.634 124 R CB -1.573 28.754 30.300 0.044 0.000 1.282 124 R HN 0.438 nan 8.270 nan 0.000 0.487 125 P HA 0.024 nan 4.420 nan 0.000 0.274 125 P C -0.060 177.292 177.300 0.087 0.000 1.246 125 P CA -0.249 62.894 63.100 0.071 0.000 0.795 125 P CB 0.698 32.429 31.700 0.051 0.000 1.006 126 D N -0.062 120.399 120.400 0.101 0.000 2.149 126 D HA -0.007 4.631 4.640 -0.004 0.000 0.201 126 D C 0.763 177.254 176.300 0.318 0.000 0.972 126 D CA 1.639 55.753 54.000 0.190 0.000 0.835 126 D CB 0.017 40.955 40.800 0.230 0.000 0.966 126 D HN 0.494 nan 8.370 nan 0.000 0.476 127 F N -1.139 118.869 119.950 0.096 0.000 2.711 127 F HA 0.519 5.043 4.527 -0.004 0.000 0.313 127 F C -1.791 174.062 175.800 0.088 0.000 1.141 127 F CA -1.619 56.434 58.000 0.087 0.000 0.941 127 F CB 1.207 40.261 39.000 0.089 0.000 1.349 127 F HN -0.294 nan 8.300 nan 0.000 0.464 128 L N 2.716 124.044 121.223 0.174 0.000 2.313 128 L HA 0.773 5.110 4.340 -0.004 0.000 0.283 128 L C -1.491 175.460 176.870 0.136 0.000 1.013 128 L CA -0.775 54.101 54.840 0.059 0.000 0.816 128 L CB 1.701 43.814 42.059 0.089 0.000 1.236 128 L HN 0.628 nan 8.230 nan 0.000 0.419 129 V N 6.094 126.030 119.914 0.037 0.000 2.370 129 V HA 0.573 4.690 4.120 -0.004 0.000 0.279 129 V C -0.267 175.853 176.094 0.042 0.000 1.029 129 V CA -0.384 61.973 62.300 0.094 0.000 0.870 129 V CB 1.602 33.483 31.823 0.096 0.000 0.984 129 V HN 0.673 nan 8.190 nan 0.000 0.451 130 V N 2.654 122.594 119.914 0.043 0.000 2.680 130 V HA 0.979 5.097 4.120 -0.004 0.000 0.309 130 V C 0.495 176.594 176.094 0.008 0.000 1.052 130 V CA -0.421 61.892 62.300 0.021 0.000 0.908 130 V CB 1.393 33.234 31.823 0.030 0.000 1.001 130 V HN 0.800 nan 8.190 nan 0.000 0.431 131 G N 1.515 110.321 108.800 0.009 0.000 2.616 131 G HA2 0.529 4.487 3.960 -0.004 0.000 0.268 131 G HA3 0.529 4.487 3.960 -0.004 0.000 0.268 131 G C -0.234 174.662 174.900 -0.005 0.000 1.213 131 G CA 0.141 45.242 45.100 0.002 0.000 0.926 131 G HN 1.517 nan 8.290 nan 0.000 0.523 132 S N -1.558 114.134 115.700 -0.014 0.000 2.543 132 S HA 0.358 4.825 4.470 -0.004 0.000 0.271 132 S C 0.673 175.267 174.600 -0.009 0.000 1.148 132 S CA -0.724 57.470 58.200 -0.010 0.000 0.914 132 S CB 1.566 64.753 63.200 -0.021 0.000 1.096 132 S HN 0.562 nan 8.310 nan 0.000 0.471 133 R N 2.323 122.822 120.500 -0.002 0.000 2.275 133 R HA 0.236 4.573 4.340 -0.004 0.000 0.199 133 R C 1.373 177.670 176.300 -0.004 0.000 0.989 133 R CA 0.648 56.748 56.100 -0.001 0.000 1.016 133 R CB -0.056 30.246 30.300 0.003 0.000 0.918 133 R HN 1.115 nan 8.270 nan 0.000 0.473 134 G N 1.577 110.373 108.800 -0.007 0.000 2.225 134 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.264 134 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.264 134 G C 0.201 175.099 174.900 -0.004 0.000 1.060 134 G CA -0.237 44.858 45.100 -0.009 0.000 0.833 134 G HN 0.273 nan 8.290 nan 0.000 0.498 135 L N 0.331 121.555 121.223 0.001 0.000 2.930 135 L HA 0.442 4.780 4.340 -0.004 0.000 0.250 135 L C 1.413 178.286 176.870 0.004 0.000 1.320 135 L CA 0.569 55.411 54.840 0.003 0.000 1.163 135 L CB -0.804 41.259 42.059 0.006 0.000 1.542 135 L HN 0.583 nan 8.230 nan 0.000 0.428 146 V N 3.547 123.487 119.914 0.043 0.000 2.270 146 V HA -0.097 4.021 4.120 -0.004 0.000 0.245 146 V C 3.242 179.408 176.094 0.120 0.000 1.043 146 V CA 2.800 65.138 62.300 0.064 0.000 1.014 146 V CB -1.027 30.809 31.823 0.021 0.000 0.645 146 V HN 0.870 nan 8.190 nan 0.000 0.447 147 S N 1.393 117.140 115.700 0.078 0.000 2.368 147 S HA -0.150 4.318 4.470 -0.004 0.000 0.225 147 S C 2.107 176.753 174.600 0.077 0.000 1.030 147 S CA 1.369 59.609 58.200 0.067 0.000 0.999 147 S CB -0.654 62.564 63.200 0.031 0.000 0.844 147 S HN 0.573 nan 8.310 nan 0.000 0.459 148 A N 0.860 123.729 122.820 0.081 0.000 1.933 148 A HA 0.099 4.417 4.320 -0.004 0.000 0.218 148 A C 1.945 179.580 177.584 0.085 0.000 1.175 148 A CA 1.291 53.365 52.037 0.062 0.000 0.628 148 A CB -0.989 18.046 19.000 0.058 0.000 0.814 148 A HN 0.561 nan 8.150 nan 0.000 0.444 149 F N 0.164 120.126 119.950 0.020 0.000 2.113 149 F HA -0.195 4.330 4.527 -0.003 0.000 0.297 149 F C 2.508 178.351 175.800 0.072 0.000 1.103 149 F CA 1.658 59.700 58.000 0.070 0.000 1.248 149 F CB -0.521 38.538 39.000 0.098 0.000 0.999 149 F HN 0.299 nan 8.300 nan 0.000 0.475 150 C N -0.466 118.977 119.300 0.239 0.000 2.413 150 C HA -0.159 4.298 4.460 -0.004 0.000 0.276 150 C C 2.838 177.838 174.990 0.017 0.000 1.236 150 C CA 1.148 60.249 59.018 0.138 0.000 1.735 150 C CB -1.187 26.637 27.740 0.141 0.000 2.031 150 C HN 0.391 nan 8.230 nan 0.000 0.474 151 V N 0.951 120.862 119.914 -0.005 0.000 2.332 151 V HA -0.265 3.852 4.120 -0.004 0.000 0.248 151 V C 2.506 178.529 176.094 -0.119 0.000 1.055 151 V CA 2.185 64.460 62.300 -0.042 0.000 1.038 151 V CB -0.649 31.153 31.823 -0.036 0.000 0.651 151 V HN 0.581 nan 8.190 nan 0.000 0.450 152 K N -1.431 118.832 120.400 -0.228 0.000 2.031 152 K HA -0.134 4.184 4.320 -0.004 0.000 0.205 152 K C 2.130 178.430 176.600 -0.499 0.000 1.049 152 K CA 1.371 57.400 56.287 -0.431 0.000 0.939 152 K CB -0.022 32.088 32.500 -0.649 0.000 0.717 152 K HN 0.548 nan 8.250 nan 0.000 0.438 153 H N -1.124 117.776 119.070 -0.284 0.000 2.681 153 H HA 0.266 4.820 4.556 -0.004 0.000 0.268 153 H C 0.123 175.375 175.328 -0.127 0.000 0.967 153 H CA 0.360 56.238 56.048 -0.283 0.000 1.233 153 H CB 0.190 29.608 29.762 -0.573 0.000 1.445 153 H HN 0.145 nan 8.280 nan 0.000 0.494 154 A N 1.760 124.602 122.820 0.037 0.000 2.565 154 A HA -0.033 4.285 4.320 -0.004 0.000 0.237 154 A C 0.617 178.233 177.584 0.053 0.000 1.053 154 A CA 0.150 52.227 52.037 0.066 0.000 0.755 154 A CB 0.072 19.119 19.000 0.078 0.000 0.980 154 A HN 0.399 nan 8.150 nan 0.000 0.506 155 E N 0.374 120.611 120.200 0.062 0.000 2.304 155 E HA 0.261 4.609 4.350 -0.004 0.000 0.212 155 E C -0.303 176.334 176.600 0.062 0.000 1.185 155 E CA -0.098 56.334 56.400 0.053 0.000 1.326 155 E CB -0.358 29.373 29.700 0.050 0.000 1.283 155 E HN 0.742 nan 8.360 nan 0.000 0.440 156 C N -2.633 116.711 119.300 0.073 0.000 3.285 156 C HA 0.536 4.994 4.460 -0.004 0.000 0.325 156 C C -2.944 172.110 174.990 0.107 0.000 1.304 156 C CA -2.529 56.547 59.018 0.096 0.000 1.319 156 C CB 1.025 28.835 27.740 0.117 0.000 1.640 156 C HN -0.002 nan 8.230 nan 0.000 0.477 157 P HA 0.337 nan 4.420 nan 0.000 0.266 157 P C -0.323 177.086 177.300 0.182 0.000 1.193 157 P CA 0.212 63.385 63.100 0.121 0.000 0.770 157 P CB 0.417 32.177 31.700 0.100 0.000 0.836 161 I N 2.878 123.342 120.570 -0.175 0.000 2.389 161 I HA 0.471 4.639 4.170 -0.004 0.000 0.288 161 I C 0.253 176.274 176.117 -0.160 0.000 0.999 161 I CA -0.845 60.287 61.300 -0.279 0.000 1.129 161 I CB 1.983 39.764 38.000 -0.365 0.000 1.288 161 I HN 0.523 nan 8.210 nan 0.000 0.444 162 K N 5.310 125.618 120.400 -0.154 0.000 2.090 162 K HA 0.552 4.870 4.320 -0.004 0.000 0.250 162 K C -0.212 176.351 176.600 -0.063 0.000 1.004 162 K CA -0.815 55.422 56.287 -0.083 0.000 0.919 162 K CB 0.987 33.447 32.500 -0.067 0.000 1.045 162 K HN 0.443 nan 8.250 nan 0.000 0.471 163 R N 1.202 121.688 120.500 -0.024 0.000 2.615 163 R HA 0.126 4.464 4.340 -0.004 0.000 0.270 163 R C 0.017 176.322 176.300 0.007 0.000 1.081 163 R CA -0.655 55.447 56.100 0.004 0.000 1.154 163 R CB 0.271 30.579 30.300 0.014 0.000 1.063 163 R HN 0.521 nan 8.270 nan 0.000 0.519 164 N N 0.732 119.449 118.700 0.028 0.000 2.479 164 N HA -0.030 4.708 4.740 -0.004 0.000 0.257 164 N C 0.792 176.315 175.510 0.023 0.000 1.232 164 N CA 0.261 53.330 53.050 0.032 0.000 0.920 164 N CB 0.864 39.381 38.487 0.049 0.000 1.105 164 N HN 0.697 nan 8.380 nan 0.000 0.444 165 A N 1.595 124.426 122.820 0.019 0.000 1.917 165 A HA -0.227 4.090 4.320 -0.004 0.000 0.219 165 A C 1.450 179.044 177.584 0.017 0.000 1.182 165 A CA 1.980 54.025 52.037 0.015 0.000 0.633 165 A CB -0.408 18.600 19.000 0.013 0.000 0.819 165 A HN 0.818 nan 8.150 nan 0.000 0.448 166 D N 0.047 120.460 120.400 0.021 0.000 2.363 166 D HA -0.122 4.516 4.640 -0.004 0.000 0.220 166 D C 1.049 177.362 176.300 0.022 0.000 0.994 166 D CA 1.111 55.124 54.000 0.021 0.000 0.890 166 D CB -0.460 40.354 40.800 0.022 0.000 0.906 166 D HN 0.811 nan 8.370 nan 0.000 0.530 167 E N -0.696 119.518 120.200 0.024 0.000 2.583 167 E HA 0.112 4.459 4.350 -0.004 0.000 0.213 167 E C -0.280 176.331 176.600 0.018 0.000 0.989 167 E CA -0.461 55.953 56.400 0.024 0.000 0.991 167 E CB 0.034 29.754 29.700 0.034 0.000 1.040 167 E HN -0.167 nan 8.360 nan 0.000 0.481 168 T N 4.045 118.608 114.554 0.015 0.000 2.761 168 T HA 0.253 4.601 4.350 -0.004 0.000 0.296 168 T C -2.284 172.422 174.700 0.009 0.000 0.934 168 T CA -1.256 60.851 62.100 0.011 0.000 1.091 168 T CB 1.018 69.891 68.868 0.008 0.000 0.896 168 T HN 0.100 nan 8.240 nan 0.000 0.515 169 P HA 0.150 nan 4.420 nan 0.000 0.272 169 P C 0.975 178.278 177.300 0.005 0.000 1.230 169 P CA -0.437 62.667 63.100 0.006 0.000 0.788 169 P CB 0.524 32.227 31.700 0.004 0.000 0.949 170 S N -0.399 115.304 115.700 0.004 0.000 2.400 170 S HA -0.170 4.297 4.470 -0.004 0.000 0.232 170 S C 0.773 175.375 174.600 0.003 0.000 1.025 170 S CA 1.167 59.369 58.200 0.004 0.000 0.993 170 S CB -0.690 62.512 63.200 0.003 0.000 0.808 170 S HN 0.553 nan 8.310 nan 0.000 0.478 171 D N 2.252 122.654 120.400 0.003 0.000 2.359 171 D HA 0.382 5.020 4.640 -0.004 0.000 0.230 171 D C -2.109 174.193 176.300 0.002 0.000 1.118 171 D CA -2.604 51.397 54.000 0.002 0.000 0.844 171 D CB 1.756 42.557 40.800 0.002 0.000 1.059 171 D HN 0.041 nan 8.370 nan 0.000 0.493 172 P HA -0.015 nan 4.420 nan 0.000 0.226 172 P C 0.936 178.237 177.300 0.003 0.000 1.153 172 P CA 0.639 63.741 63.100 0.002 0.000 0.777 172 P CB 0.261 31.962 31.700 0.001 0.000 0.794 173 A N -0.616 122.205 122.820 0.002 0.000 2.019 173 A HA -0.108 4.210 4.320 -0.004 0.000 0.219 173 A C 0.952 178.538 177.584 0.003 0.000 1.164 173 A CA 1.009 53.047 52.037 0.002 0.000 0.644 173 A CB -1.113 17.888 19.000 0.002 0.000 0.805 173 A HN 0.112 nan 8.150 nan 0.000 0.449 174 D N 0.357 120.759 120.400 0.003 0.000 2.414 174 D HA 0.434 5.072 4.640 -0.004 0.000 0.242 174 D C -0.271 176.031 176.300 0.004 0.000 1.129 174 D CA 0.579 54.581 54.000 0.003 0.000 0.885 174 D CB 1.016 41.818 40.800 0.002 0.000 1.198 174 D HN 0.353 nan 8.370 nan 0.000 0.437 175 D N 0.000 120.402 120.400 0.003 0.000 6.856 175 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 175 D CA 0.000 54.002 54.000 0.004 0.000 0.868 175 D CB 0.000 40.804 40.800 0.007 0.000 0.688 175 D HN 0.000 nan 8.370 nan 0.000 0.683