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 3g13_1_A DATA FIRST_RESID 3 DATA SEQUENCE LERLRVAAYC RVSTDSEDQL NSYKSQVQYY TDXIKKNKEW VLADIYADEA DATA SEQUENCE XXXXXXTKRE DFQRXINDCX NGEIDXVFTK SISRFARNTL DTLKYVRXLK DATA SEQUENCE ERNIAVYFED EKINTLTXDG ELLLVVLSSV AQQEVENISA NVKKGLKXKX DATA SEQUENCE KRGELVGF 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.882 176.870 0.020 0.000 1.165 3 L CA 0.000 54.849 54.840 0.015 0.000 0.813 3 L CB 0.000 42.067 42.059 0.013 0.000 0.961 4 E N -0.555 119.659 120.200 0.024 0.000 3.466 4 E HA -0.138 4.212 4.350 0.000 0.000 0.151 4 E C -0.200 176.427 176.600 0.046 0.000 0.841 4 E CA 0.089 56.508 56.400 0.031 0.000 2.830 4 E CB -0.588 29.129 29.700 0.029 0.000 1.402 4 E HN 0.407 nan 8.360 nan 0.000 0.667 5 R N 1.485 122.019 120.500 0.057 0.000 2.643 5 R HA 0.422 4.762 4.340 0.000 0.000 0.270 5 R C 0.035 176.388 176.300 0.087 0.000 1.061 5 R CA -0.195 55.959 56.100 0.091 0.000 1.107 5 R CB 0.331 30.691 30.300 0.100 0.000 0.999 5 R HN 0.303 nan 8.270 nan 0.000 0.460 6 L N 3.015 124.318 121.223 0.133 0.000 2.462 6 L HA 0.051 4.391 4.340 0.000 0.000 0.272 6 L C 0.003 176.870 176.870 -0.005 0.000 1.166 6 L CA 0.625 55.493 54.840 0.048 0.000 0.880 6 L CB 0.344 42.427 42.059 0.040 0.000 1.142 6 L HN 0.393 nan 8.230 nan 0.000 0.473 7 R N 4.710 125.181 120.500 -0.049 0.000 2.210 7 R HA 0.418 4.758 4.340 0.000 0.000 0.338 7 R C -1.165 175.066 176.300 -0.114 0.000 1.062 7 R CA -0.567 55.507 56.100 -0.044 0.000 0.902 7 R CB 0.826 31.114 30.300 -0.021 0.000 1.050 7 R HN 0.445 nan 8.270 nan 0.000 0.461 8 V N 2.787 122.639 119.914 -0.103 0.000 2.417 8 V HA 0.557 4.677 4.120 0.000 0.000 0.291 8 V C 0.180 176.261 176.094 -0.021 0.000 1.024 8 V CA -0.700 61.502 62.300 -0.163 0.000 0.861 8 V CB 1.500 33.156 31.823 -0.279 0.000 0.985 8 V HN 0.883 nan 8.190 nan 0.000 0.436 9 A N 3.823 126.634 122.820 -0.014 0.000 2.313 9 A HA 1.032 5.352 4.320 0.000 0.000 0.323 9 A C -0.191 177.440 177.584 0.079 0.000 1.133 9 A CA -0.364 51.731 52.037 0.097 0.000 0.847 9 A CB 1.711 20.819 19.000 0.180 0.000 1.308 9 A HN 1.372 nan 8.150 nan 0.000 0.475 10 A N -0.488 122.364 122.820 0.053 0.000 2.393 10 A HA 0.627 4.947 4.320 0.000 0.000 0.306 10 A C -1.576 176.021 177.584 0.022 0.000 1.050 10 A CA -0.347 51.582 52.037 -0.181 0.000 0.724 10 A CB 0.863 19.304 19.000 -0.932 0.000 1.248 10 A HN 1.219 nan 8.150 nan 0.000 0.424 11 Y N 1.496 121.773 120.300 -0.039 0.000 2.331 11 Y HA 0.548 5.098 4.550 -0.000 0.000 0.338 11 Y C -0.478 175.500 175.900 0.130 0.000 0.992 11 Y CA -0.816 57.347 58.100 0.104 0.000 1.121 11 Y CB 1.193 39.760 38.460 0.178 0.000 1.184 11 Y HN 0.767 nan 8.280 nan 0.000 0.469 12 C N 6.430 125.290 119.300 -0.733 0.000 2.507 12 C HA 0.599 5.059 4.460 0.000 0.000 0.319 12 C C -0.290 174.428 174.990 -0.453 0.000 1.208 12 C CA -1.139 57.672 59.018 -0.345 0.000 1.619 12 C CB 1.306 29.008 27.740 -0.063 0.000 2.230 12 C HN 0.905 nan 8.230 nan 0.000 0.492 13 R N 1.672 122.106 120.500 -0.109 0.000 2.255 13 R HA 0.639 4.979 4.340 0.000 0.000 0.326 13 R C -1.283 175.039 176.300 0.037 0.000 0.986 13 R CA -0.192 55.904 56.100 -0.006 0.000 0.847 13 R CB 0.796 31.148 30.300 0.086 0.000 1.111 13 R HN 0.675 nan 8.270 nan 0.000 0.452 14 V N 3.582 123.525 119.914 0.049 0.000 2.407 14 V HA 0.158 4.278 4.120 0.000 0.000 0.278 14 V C 0.414 176.543 176.094 0.059 0.000 1.037 14 V CA -0.381 61.965 62.300 0.078 0.000 0.900 14 V CB 1.495 33.385 31.823 0.111 0.000 0.983 14 V HN 0.828 nan 8.190 nan 0.000 0.459 15 S N 2.932 118.665 115.700 0.055 0.000 2.564 15 S HA 0.057 4.527 4.470 0.000 0.000 0.278 15 S C 1.094 175.716 174.600 0.036 0.000 1.333 15 S CA 0.014 58.239 58.200 0.041 0.000 1.048 15 S CB 0.979 64.200 63.200 0.035 0.000 0.900 15 S HN 0.915 nan 8.310 nan 0.000 0.505 16 T N 3.562 118.132 114.554 0.028 0.000 3.434 16 T HA 0.178 4.528 4.350 0.000 0.000 0.249 16 T C -0.668 174.044 174.700 0.019 0.000 1.050 16 T CA 0.172 62.285 62.100 0.022 0.000 0.952 16 T CB -1.192 67.687 68.868 0.018 0.000 1.046 16 T HN 0.823 nan 8.240 nan 0.000 0.590 17 D N -1.542 118.871 120.400 0.021 0.000 2.720 17 D HA 0.109 4.749 4.640 0.000 0.000 0.230 17 D C -0.195 176.117 176.300 0.020 0.000 1.057 17 D CA 0.332 54.343 54.000 0.018 0.000 0.793 17 D CB 0.299 41.108 40.800 0.014 0.000 2.805 17 D HN 0.063 nan 8.370 nan 0.000 0.464 18 S N 2.315 118.027 115.700 0.019 0.000 1.186 18 S HA -0.195 4.275 4.470 0.000 0.000 0.254 18 S C 0.266 174.874 174.600 0.013 0.000 0.552 18 S CA 0.829 59.039 58.200 0.017 0.000 0.931 18 S CB -1.401 61.808 63.200 0.015 0.000 0.785 18 S HN 0.490 nan 8.310 nan 0.000 0.487 19 E N 1.592 121.798 120.200 0.010 0.000 2.494 19 E HA 0.276 4.626 4.350 0.000 0.000 0.193 19 E C -0.028 176.576 176.600 0.006 0.000 1.074 19 E CA 0.487 56.891 56.400 0.007 0.000 0.867 19 E CB 0.016 29.720 29.700 0.006 0.000 0.924 19 E HN 0.540 nan 8.360 nan 0.000 0.502 20 D N 0.552 120.957 120.400 0.009 0.000 2.607 20 D HA 0.080 4.720 4.640 0.000 0.000 0.318 20 D C 0.816 177.121 176.300 0.009 0.000 1.212 20 D CA -0.134 53.870 54.000 0.007 0.000 0.861 20 D CB 0.285 41.092 40.800 0.011 0.000 1.064 20 D HN -0.251 nan 8.370 nan 0.000 0.500 21 Q N 0.713 120.516 119.800 0.005 0.000 2.224 21 Q HA -0.058 4.282 4.340 0.000 0.000 0.203 21 Q C 1.844 177.843 176.000 -0.002 0.000 0.970 21 Q CA 0.510 56.316 55.803 0.006 0.000 0.865 21 Q CB 0.468 29.209 28.738 0.004 0.000 0.922 21 Q HN 0.493 nan 8.270 nan 0.000 0.445 22 L N 1.159 122.373 121.223 -0.015 0.000 2.131 22 L HA -0.140 4.200 4.340 0.000 0.000 0.210 22 L C 1.309 178.160 176.870 -0.033 0.000 1.092 22 L CA 1.008 55.825 54.840 -0.038 0.000 0.759 22 L CB 0.021 42.049 42.059 -0.053 0.000 0.903 22 L HN 0.173 nan 8.230 nan 0.000 0.435 23 N N -0.875 117.822 118.700 -0.005 0.000 2.235 23 N HA 0.043 4.783 4.740 0.000 0.000 0.209 23 N C 0.387 175.923 175.510 0.044 0.000 1.122 23 N CA 0.330 53.391 53.050 0.018 0.000 0.845 23 N CB 0.164 38.666 38.487 0.024 0.000 1.004 23 N HN 0.267 nan 8.380 nan 0.000 0.499 24 S N -0.184 115.541 115.700 0.041 0.000 2.576 24 S HA -0.017 4.453 4.470 0.000 0.000 0.272 24 S C 1.355 176.018 174.600 0.104 0.000 1.352 24 S CA -0.515 57.730 58.200 0.075 0.000 1.021 24 S CB 0.856 64.092 63.200 0.061 0.000 0.887 24 S HN 0.292 nan 8.310 nan 0.000 0.542 25 Y N 2.867 123.181 120.300 0.023 0.000 2.097 25 Y HA -0.154 4.396 4.550 -0.000 0.000 0.282 25 Y C 2.207 178.131 175.900 0.039 0.000 1.152 25 Y CA 2.263 60.380 58.100 0.028 0.000 1.136 25 Y CB -0.495 37.975 38.460 0.017 0.000 0.975 25 Y HN 0.810 nan 8.280 nan 0.000 0.498 26 K N -0.387 120.026 120.400 0.022 0.000 2.032 26 K HA -0.168 4.152 4.320 0.000 0.000 0.209 26 K C 2.285 178.835 176.600 -0.083 0.000 1.048 26 K CA 1.759 58.007 56.287 -0.066 0.000 0.927 26 K CB -0.381 32.145 32.500 0.044 0.000 0.712 26 K HN 0.231 nan 8.250 nan 0.000 0.441 27 S N 1.401 117.083 115.700 -0.030 0.000 2.370 27 S HA -0.192 4.278 4.470 0.000 0.000 0.226 27 S C 1.978 176.568 174.600 -0.017 0.000 1.033 27 S CA 1.314 59.502 58.200 -0.020 0.000 1.011 27 S CB -0.182 63.009 63.200 -0.015 0.000 0.852 27 S HN 0.333 nan 8.310 nan 0.000 0.457 28 Q N 0.250 120.036 119.800 -0.023 0.000 2.079 28 Q HA -0.042 4.298 4.340 0.000 0.000 0.200 28 Q C 2.330 178.384 176.000 0.092 0.000 0.974 28 Q CA 1.147 56.983 55.803 0.054 0.000 0.840 28 Q CB -0.353 28.455 28.738 0.117 0.000 0.898 28 Q HN 0.358 nan 8.270 nan 0.000 0.430 29 V N 1.505 121.339 119.914 -0.133 0.000 2.287 29 V HA -0.325 3.795 4.120 0.000 0.000 0.248 29 V C 2.206 178.274 176.094 -0.043 0.000 1.053 29 V CA 2.041 64.247 62.300 -0.157 0.000 1.027 29 V CB -0.596 30.978 31.823 -0.416 0.000 0.646 29 V HN 0.413 nan 8.190 nan 0.000 0.447 30 Q N -1.452 118.320 119.800 -0.048 0.000 2.079 30 Q HA -0.233 4.107 4.340 0.000 0.000 0.200 30 Q C 2.195 178.175 176.000 -0.033 0.000 0.974 30 Q CA 2.102 57.888 55.803 -0.030 0.000 0.840 30 Q CB -0.360 28.366 28.738 -0.021 0.000 0.898 30 Q HN 0.786 nan 8.270 nan 0.000 0.430 31 Y N 0.406 120.625 120.300 -0.135 0.000 2.070 31 Y HA -0.328 4.222 4.550 0.000 0.000 0.280 31 Y C 1.793 177.551 175.900 -0.235 0.000 1.148 31 Y CA 1.735 59.697 58.100 -0.230 0.000 1.125 31 Y CB -0.500 37.736 38.460 -0.373 0.000 0.975 31 Y HN 0.052 nan 8.280 nan 0.000 0.492 32 Y N 0.020 120.222 120.300 -0.164 0.000 2.293 32 Y HA -0.175 4.375 4.550 -0.000 0.000 0.291 32 Y C 2.671 178.456 175.900 -0.192 0.000 1.137 32 Y CA 1.811 59.774 58.100 -0.229 0.000 1.202 32 Y CB -1.019 37.429 38.460 -0.019 0.000 0.990 32 Y HN 0.118 nan 8.280 nan 0.000 0.537 33 T N -0.488 114.073 114.554 0.013 0.000 2.708 33 T HA -0.175 4.175 4.350 0.000 0.000 0.266 33 T C 0.769 175.436 174.700 -0.056 0.000 1.037 33 T CA 1.318 63.414 62.100 -0.006 0.000 1.146 33 T CB -0.566 68.293 68.868 -0.013 0.000 0.865 33 T HN 0.315 nan 8.240 nan 0.000 0.435 37 K N 1.987 122.422 120.400 0.059 0.000 2.360 37 K HA 0.006 4.326 4.320 0.000 0.000 0.201 37 K C 1.597 178.169 176.600 -0.047 0.000 1.046 37 K CA 1.036 57.330 56.287 0.012 0.000 0.945 37 K CB -0.064 32.428 32.500 -0.013 0.000 0.750 37 K HN 0.198 nan 8.250 nan 0.000 0.464 38 K N 0.203 120.551 120.400 -0.086 0.000 2.211 38 K HA -0.106 4.214 4.320 0.000 0.000 0.204 38 K C 0.426 176.891 176.600 -0.226 0.000 1.047 38 K CA 0.689 56.889 56.287 -0.146 0.000 0.935 38 K CB -0.077 32.326 32.500 -0.163 0.000 0.728 38 K HN 0.036 nan 8.250 nan 0.000 0.452 39 N N 0.968 119.482 118.700 -0.310 0.000 2.476 39 N HA 0.018 4.758 4.740 0.000 0.000 0.257 39 N C 0.094 175.428 175.510 -0.293 0.000 0.970 39 N CA -0.205 52.535 53.050 -0.518 0.000 0.938 39 N CB 1.262 38.930 38.487 -1.366 0.000 1.144 39 N HN 0.060 nan 8.380 nan 0.000 0.500 40 K N 2.341 122.620 120.400 -0.202 0.000 2.486 40 K HA 0.061 4.381 4.320 0.000 0.000 0.194 40 K C 0.185 176.758 176.600 -0.046 0.000 1.033 40 K CA 0.946 57.182 56.287 -0.086 0.000 1.004 40 K CB 0.217 32.677 32.500 -0.067 0.000 0.798 40 K HN 0.476 nan 8.250 nan 0.000 0.495 41 E N 0.045 120.181 120.200 -0.108 0.000 2.482 41 E HA -0.032 4.318 4.350 0.000 0.000 0.196 41 E C -0.390 176.368 176.600 0.262 0.000 1.047 41 E CA 0.140 56.556 56.400 0.026 0.000 0.869 41 E CB 0.135 29.831 29.700 -0.007 0.000 0.836 41 E HN 0.281 nan 8.360 nan 0.000 0.520 42 W N 0.549 121.858 121.300 0.014 0.000 2.647 42 W HA 0.528 5.188 4.660 -0.000 0.000 0.353 42 W C -0.251 176.281 176.519 0.021 0.000 1.080 42 W CA -1.276 56.084 57.345 0.024 0.000 1.208 42 W CB 0.808 30.296 29.460 0.046 0.000 1.396 42 W HN -0.388 nan 8.180 nan 0.000 0.573 43 V N 4.534 124.598 119.914 0.250 0.000 2.638 43 V HA 0.446 4.566 4.120 0.000 0.000 0.306 43 V C -1.109 175.053 176.094 0.113 0.000 1.052 43 V CA -1.135 61.252 62.300 0.146 0.000 0.885 43 V CB 1.769 33.646 31.823 0.091 0.000 0.999 43 V HN 0.374 nan 8.190 nan 0.000 0.424 44 L N 7.106 128.390 121.223 0.101 0.000 2.477 44 L HA 0.517 4.857 4.340 0.000 0.000 0.272 44 L C 1.095 177.994 176.870 0.048 0.000 1.157 44 L CA 1.503 56.388 54.840 0.075 0.000 0.889 44 L CB 0.902 43.000 42.059 0.065 0.000 1.158 44 L HN 0.856 nan 8.230 nan 0.000 0.473 45 A N 3.699 126.547 122.820 0.047 0.000 1.831 45 A HA 0.146 4.466 4.320 0.000 0.000 0.213 45 A C 0.524 178.123 177.584 0.025 0.000 1.223 45 A CA 1.200 53.267 52.037 0.051 0.000 0.604 45 A CB -0.282 18.765 19.000 0.079 0.000 0.878 45 A HN 0.779 nan 8.150 nan 0.000 0.450 46 D N -3.310 117.104 120.400 0.023 0.000 2.710 46 D HA 0.436 5.076 4.640 0.000 0.000 0.276 46 D C -1.793 174.403 176.300 -0.172 0.000 1.267 46 D CA -0.445 53.455 54.000 -0.167 0.000 0.772 46 D CB 0.726 41.261 40.800 -0.441 0.000 1.299 46 D HN 0.099 nan 8.370 nan 0.000 0.421 47 I N 2.199 122.599 120.570 -0.283 0.000 2.378 47 I HA 0.352 4.522 4.170 0.000 0.000 0.291 47 I C -0.836 175.128 176.117 -0.256 0.000 0.992 47 I CA -0.670 60.537 61.300 -0.155 0.000 1.154 47 I CB 1.165 39.119 38.000 -0.076 0.000 1.315 47 I HN 0.216 nan 8.210 nan 0.000 0.448 48 Y N 4.651 124.969 120.300 0.030 0.000 2.429 48 Y HA 0.784 5.334 4.550 0.000 0.000 0.342 48 Y C 0.169 176.050 175.900 -0.032 0.000 1.004 48 Y CA -0.870 57.283 58.100 0.088 0.000 1.075 48 Y CB 2.120 40.698 38.460 0.197 0.000 1.214 48 Y HN 0.577 nan 8.280 nan 0.000 0.455 49 A N 2.621 125.531 122.820 0.150 0.000 2.513 49 A HA 0.577 4.897 4.320 0.000 0.000 0.296 49 A C -1.862 175.761 177.584 0.064 0.000 1.052 49 A CA -0.841 51.199 52.037 0.004 0.000 0.714 49 A CB 1.186 20.321 19.000 0.225 0.000 1.279 49 A HN 0.670 nan 8.150 nan 0.000 0.397 50 D N 1.280 121.695 120.400 0.026 0.000 2.457 50 D HA 0.318 4.958 4.640 0.000 0.000 0.240 50 D C -0.578 175.755 176.300 0.054 0.000 1.041 50 D CA -0.250 53.805 54.000 0.091 0.000 0.861 50 D CB 2.286 43.199 40.800 0.187 0.000 1.394 50 D HN 0.704 nan 8.370 nan 0.000 0.473 51 E N 0.441 120.665 120.200 0.040 0.000 2.360 51 E HA 0.444 4.794 4.350 0.000 0.000 0.269 51 E C -0.978 175.647 176.600 0.041 0.000 1.022 51 E CA -0.214 56.206 56.400 0.034 0.000 0.887 51 E CB 0.649 30.358 29.700 0.015 0.000 0.990 51 E HN 0.548 nan 8.360 nan 0.000 0.426 60 K N -0.472 119.753 120.400 -0.292 0.000 3.399 60 K HA -0.200 4.120 4.320 0.000 0.000 0.300 60 K C 0.430 177.029 176.600 -0.002 0.000 0.780 60 K CA 1.297 57.506 56.287 -0.131 0.000 1.301 60 K CB -0.557 31.897 32.500 -0.077 0.000 1.154 60 K HN 0.477 nan 8.250 nan 0.000 0.596 61 R N -0.968 119.531 120.500 -0.002 0.000 4.111 61 R HA -0.022 4.318 4.340 0.000 0.000 0.086 61 R C 0.004 176.368 176.300 0.108 0.000 0.265 61 R CA 1.271 57.398 56.100 0.046 0.000 0.570 61 R CB -1.387 28.936 30.300 0.038 0.000 0.984 61 R HN 0.147 nan 8.270 nan 0.000 0.563 62 E N 0.274 120.535 120.200 0.102 0.000 2.047 62 E HA -0.111 4.239 4.350 0.000 0.000 0.191 62 E C 0.755 177.433 176.600 0.129 0.000 0.987 62 E CA 1.532 57.988 56.400 0.093 0.000 0.799 62 E CB -0.127 29.613 29.700 0.067 0.000 0.752 62 E HN 0.335 nan 8.360 nan 0.000 0.449 63 D N -0.030 120.487 120.400 0.194 0.000 2.183 63 D HA -0.089 4.551 4.640 0.000 0.000 0.203 63 D C 1.526 178.001 176.300 0.291 0.000 0.969 63 D CA 0.297 54.461 54.000 0.273 0.000 0.842 63 D CB -0.132 40.853 40.800 0.309 0.000 0.957 63 D HN 0.018 nan 8.370 nan 0.000 0.484 64 F N 1.168 121.197 119.950 0.131 0.000 2.095 64 F HA -0.234 4.293 4.527 0.000 0.000 0.298 64 F C 2.189 177.793 175.800 -0.327 0.000 1.104 64 F CA 1.410 59.239 58.000 -0.285 0.000 1.232 64 F CB -0.004 38.662 39.000 -0.557 0.000 0.987 64 F HN -0.096 nan 8.300 nan 0.000 0.475 65 Q N 0.574 120.351 119.800 -0.039 0.000 2.119 65 Q HA -0.138 4.202 4.340 0.000 0.000 0.201 65 Q C 1.416 177.330 176.000 -0.144 0.000 0.972 65 Q CA 0.921 56.660 55.803 -0.106 0.000 0.847 65 Q CB -0.597 28.149 28.738 0.014 0.000 0.903 65 Q HN 0.449 nan 8.270 nan 0.000 0.433 69 N N 1.979 120.575 118.700 -0.174 0.000 2.166 69 N HA -0.177 4.563 4.740 0.000 0.000 0.186 69 N C 0.888 176.353 175.510 -0.075 0.000 1.019 69 N CA 1.817 54.815 53.050 -0.087 0.000 0.856 69 N CB 0.094 38.554 38.487 -0.045 0.000 0.993 69 N HN 0.369 nan 8.380 nan 0.000 0.426 70 D N 0.621 120.967 120.400 -0.091 0.000 2.178 70 D HA -0.028 4.612 4.640 0.000 0.000 0.202 70 D C 0.956 177.210 176.300 -0.077 0.000 0.974 70 D CA 0.431 54.402 54.000 -0.048 0.000 0.841 70 D CB -0.431 40.381 40.800 0.020 0.000 0.953 70 D HN 0.229 nan 8.370 nan 0.000 0.478 74 G N 1.280 110.065 108.800 -0.025 0.000 2.136 74 G HA2 -0.293 3.667 3.960 0.000 0.000 0.242 74 G HA3 -0.293 3.667 3.960 0.000 0.000 0.242 74 G C 0.555 175.444 174.900 -0.018 0.000 0.989 74 G CA 0.559 45.645 45.100 -0.023 0.000 0.682 74 G HN 0.421 nan 8.290 nan 0.000 0.522 75 E N -0.797 119.393 120.200 -0.016 0.000 2.442 75 E HA 0.315 4.665 4.350 0.000 0.000 0.195 75 E C 0.823 177.418 176.600 -0.008 0.000 1.030 75 E CA 0.423 56.822 56.400 -0.000 0.000 0.869 75 E CB 0.391 30.106 29.700 0.024 0.000 0.857 75 E HN 0.660 nan 8.360 nan 0.000 0.505 76 I N 1.105 121.652 120.570 -0.038 0.000 2.569 76 I HA 0.210 4.380 4.170 0.000 0.000 0.290 76 I C -0.536 175.527 176.117 -0.091 0.000 1.088 76 I CA -0.855 60.407 61.300 -0.063 0.000 1.047 76 I CB 2.090 40.038 38.000 -0.085 0.000 1.237 76 I HN -0.172 nan 8.210 nan 0.000 0.421 80 F N 2.186 122.081 119.950 -0.092 0.000 2.399 80 F HA 0.717 5.244 4.527 -0.000 0.000 0.342 80 F C 0.804 176.622 175.800 0.031 0.000 1.106 80 F CA 0.426 58.431 58.000 0.009 0.000 1.196 80 F CB 1.787 40.845 39.000 0.096 0.000 1.163 80 F HN 0.525 nan 8.300 nan 0.000 0.547 81 T N 2.296 117.054 114.554 0.341 0.000 2.932 81 T HA 0.166 4.516 4.350 0.000 0.000 0.318 81 T C 0.491 175.463 174.700 0.454 0.000 1.265 81 T CA -0.791 61.545 62.100 0.392 0.000 1.036 81 T CB 1.729 70.880 68.868 0.471 0.000 1.209 81 T HN 0.745 nan 8.240 nan 0.000 0.484 82 K N 1.700 122.361 120.400 0.434 0.000 2.097 82 K HA 0.077 4.397 4.320 0.000 0.000 0.205 82 K C 0.433 177.224 176.600 0.318 0.000 1.050 82 K CA 1.291 57.790 56.287 0.354 0.000 0.938 82 K CB 0.021 32.674 32.500 0.256 0.000 0.718 82 K HN 0.640 nan 8.250 nan 0.000 0.442 83 S N -2.085 113.826 115.700 0.352 0.000 2.565 83 S HA 0.254 4.724 4.470 0.000 0.000 0.269 83 S C 0.652 175.409 174.600 0.261 0.000 1.153 83 S CA -0.951 57.397 58.200 0.246 0.000 0.835 83 S CB 0.576 63.860 63.200 0.141 0.000 1.122 83 S HN 0.077 nan 8.310 nan 0.000 0.462 84 I N 1.946 122.466 120.570 -0.083 0.000 2.208 84 I HA -0.226 3.944 4.170 0.000 0.000 0.245 84 I C 2.832 179.000 176.117 0.086 0.000 1.097 84 I CA 1.967 63.139 61.300 -0.215 0.000 1.363 84 I CB -0.425 37.288 38.000 -0.477 0.000 1.051 84 I HN 0.912 nan 8.210 nan 0.000 0.413 85 S N 0.657 116.394 115.700 0.062 0.000 2.419 85 S HA -0.157 4.313 4.470 0.000 0.000 0.233 85 S C 2.011 176.686 174.600 0.126 0.000 1.016 85 S CA 0.827 59.072 58.200 0.075 0.000 0.974 85 S CB -0.380 62.848 63.200 0.047 0.000 0.786 85 S HN 0.445 nan 8.310 nan 0.000 0.492 86 R N -0.899 119.726 120.500 0.209 0.000 2.173 86 R HA 0.291 4.631 4.340 0.000 0.000 0.208 86 R C 1.889 178.412 176.300 0.372 0.000 1.035 86 R CA 0.682 56.943 56.100 0.269 0.000 1.004 86 R CB -0.338 30.141 30.300 0.297 0.000 0.917 86 R HN 0.482 nan 8.270 nan 0.000 0.462 87 F N 1.020 121.119 119.950 0.249 0.000 2.146 87 F HA 0.104 4.631 4.527 -0.000 0.000 0.298 87 F C 0.582 176.335 175.800 -0.079 0.000 1.096 87 F CA 0.834 58.977 58.000 0.239 0.000 1.275 87 F CB 0.172 39.452 39.000 0.467 0.000 1.008 87 F HN -0.075 nan 8.300 nan 0.000 0.480 88 A N -0.718 122.071 122.820 -0.051 0.000 2.602 88 A HA 0.578 4.898 4.320 0.000 0.000 0.290 88 A C 0.629 178.161 177.584 -0.088 0.000 1.114 88 A CA -0.725 51.161 52.037 -0.252 0.000 0.683 88 A CB 0.856 19.774 19.000 -0.138 0.000 1.281 88 A HN 0.149 nan 8.150 nan 0.000 0.416 89 R N -0.263 120.171 120.500 -0.110 0.000 2.210 89 R HA 0.103 4.443 4.340 0.000 0.000 0.203 89 R C -0.089 176.195 176.300 -0.026 0.000 1.010 89 R CA 1.414 57.479 56.100 -0.060 0.000 1.008 89 R CB 0.019 30.275 30.300 -0.073 0.000 0.923 89 R HN 0.860 nan 8.270 nan 0.000 0.469 90 N N -3.372 115.318 118.700 -0.016 0.000 3.039 90 N HA 0.117 4.857 4.740 0.000 0.000 0.257 90 N C 0.009 175.523 175.510 0.008 0.000 1.497 90 N CA -0.723 52.323 53.050 -0.006 0.000 0.861 90 N CB 0.556 39.035 38.487 -0.013 0.000 1.479 90 N HN -0.362 nan 8.380 nan 0.000 0.547 91 T N 0.128 114.683 114.554 0.001 0.000 2.708 91 T HA -0.022 4.328 4.350 0.000 0.000 0.266 91 T C 1.545 176.251 174.700 0.009 0.000 1.037 91 T CA 1.289 63.392 62.100 0.005 0.000 1.146 91 T CB -0.453 68.411 68.868 -0.006 0.000 0.865 91 T HN 0.383 nan 8.240 nan 0.000 0.435 92 L N 0.815 122.034 121.223 -0.008 0.000 2.042 92 L HA -0.148 4.192 4.340 0.000 0.000 0.210 92 L C 2.460 179.305 176.870 -0.041 0.000 1.076 92 L CA 1.263 56.088 54.840 -0.024 0.000 0.749 92 L CB -0.515 41.524 42.059 -0.034 0.000 0.893 92 L HN 0.189 nan 8.230 nan 0.000 0.432 93 D N -0.953 119.430 120.400 -0.028 0.000 2.149 93 D HA -0.121 4.519 4.640 0.000 0.000 0.201 93 D C 2.174 178.530 176.300 0.094 0.000 0.972 93 D CA 1.410 55.389 54.000 -0.037 0.000 0.835 93 D CB -0.175 40.641 40.800 0.026 0.000 0.966 93 D HN 0.244 nan 8.370 nan 0.000 0.476 94 T N 1.392 116.038 114.554 0.152 0.000 2.684 94 T HA -0.121 4.229 4.350 0.000 0.000 0.267 94 T C 2.248 177.111 174.700 0.273 0.000 1.036 94 T CA 0.663 62.953 62.100 0.316 0.000 1.148 94 T CB -0.379 68.617 68.868 0.214 0.000 0.863 94 T HN 0.118 nan 8.240 nan 0.000 0.436 95 L N 0.779 122.073 121.223 0.118 0.000 1.989 95 L HA -0.191 4.149 4.340 0.000 0.000 0.211 95 L C 2.745 179.641 176.870 0.043 0.000 1.071 95 L CA 1.753 56.634 54.840 0.068 0.000 0.749 95 L CB -0.526 41.542 42.059 0.014 0.000 0.890 95 L HN 0.261 nan 8.230 nan 0.000 0.431 96 K N -0.476 119.890 120.400 -0.057 0.000 2.001 96 K HA -0.253 4.067 4.320 0.000 0.000 0.214 96 K C 2.198 178.722 176.600 -0.128 0.000 1.050 96 K CA 2.108 58.277 56.287 -0.196 0.000 0.934 96 K CB -0.323 31.905 32.500 -0.454 0.000 0.718 96 K HN 0.134 nan 8.250 nan 0.000 0.443 97 Y N 0.391 120.789 120.300 0.164 0.000 2.337 97 Y HA -0.095 4.455 4.550 -0.000 0.000 0.293 97 Y C 2.265 178.340 175.900 0.291 0.000 1.123 97 Y CA 0.557 58.792 58.100 0.225 0.000 1.201 97 Y CB -0.373 38.248 38.460 0.267 0.000 1.011 97 Y HN -0.120 nan 8.280 nan 0.000 0.545 98 V N 0.134 120.326 119.914 0.464 0.000 2.295 98 V HA -0.231 3.889 4.120 0.000 0.000 0.246 98 V C 1.557 177.730 176.094 0.131 0.000 1.049 98 V CA 1.236 63.690 62.300 0.256 0.000 1.024 98 V CB -0.531 31.411 31.823 0.198 0.000 0.648 98 V HN 0.225 nan 8.190 nan 0.000 0.447 102 K N 0.932 121.334 120.400 0.002 0.000 2.103 102 K HA -0.154 4.166 4.320 0.000 0.000 0.207 102 K C 1.472 178.066 176.600 -0.010 0.000 1.048 102 K CA 2.082 58.363 56.287 -0.011 0.000 0.930 102 K CB 0.093 32.593 32.500 -0.001 0.000 0.716 102 K HN 0.377 nan 8.250 nan 0.000 0.444 103 E N -0.260 119.938 120.200 -0.003 0.000 2.265 103 E HA -0.155 4.195 4.350 0.000 0.000 0.196 103 E C 1.363 177.957 176.600 -0.010 0.000 0.996 103 E CA 0.838 57.235 56.400 -0.005 0.000 0.832 103 E CB 0.129 29.828 29.700 -0.002 0.000 0.756 103 E HN 0.193 nan 8.360 nan 0.000 0.491 104 R N 0.464 120.955 120.500 -0.014 0.000 2.427 104 R HA 0.142 4.482 4.340 0.000 0.000 0.262 104 R C -0.291 175.992 176.300 -0.028 0.000 0.943 104 R CA -0.065 56.023 56.100 -0.020 0.000 1.081 104 R CB 0.315 30.601 30.300 -0.023 0.000 1.166 104 R HN 0.055 nan 8.270 nan 0.000 0.534 105 N N 0.594 119.277 118.700 -0.028 0.000 2.754 105 N HA -0.208 4.532 4.740 0.000 0.000 0.248 105 N C -0.889 174.589 175.510 -0.053 0.000 1.093 105 N CA 1.039 54.068 53.050 -0.035 0.000 0.699 105 N CB -1.244 37.227 38.487 -0.027 0.000 1.016 105 N HN 0.298 nan 8.380 nan 0.000 0.552 106 I N 0.461 120.994 120.570 -0.063 0.000 2.339 106 I HA 0.482 4.652 4.170 0.000 0.000 0.290 106 I C 0.767 176.816 176.117 -0.115 0.000 0.994 106 I CA -0.658 60.586 61.300 -0.094 0.000 1.191 106 I CB 1.644 39.589 38.000 -0.093 0.000 1.343 106 I HN 0.106 nan 8.210 nan 0.000 0.458 107 A N 6.503 129.231 122.820 -0.154 0.000 2.304 107 A HA 0.725 5.045 4.320 0.000 0.000 0.301 107 A C -0.354 177.062 177.584 -0.281 0.000 1.132 107 A CA -0.431 51.493 52.037 -0.188 0.000 0.819 107 A CB 0.898 19.792 19.000 -0.177 0.000 1.094 107 A HN 0.477 nan 8.150 nan 0.000 0.492 108 V N 1.807 121.502 119.914 -0.365 0.000 2.483 108 V HA 0.273 4.393 4.120 0.000 0.000 0.295 108 V C -0.931 174.798 176.094 -0.607 0.000 1.035 108 V CA -0.307 61.639 62.300 -0.590 0.000 0.896 108 V CB 1.282 32.521 31.823 -0.973 0.000 0.986 108 V HN 0.775 nan 8.190 nan 0.000 0.447 109 Y N 4.630 124.535 120.300 -0.658 0.000 2.356 109 Y HA 0.565 5.115 4.550 0.000 0.000 0.334 109 Y C -0.603 175.132 175.900 -0.275 0.000 0.958 109 Y CA -0.894 56.947 58.100 -0.432 0.000 1.196 109 Y CB 0.914 39.109 38.460 -0.443 0.000 1.137 109 Y HN 0.548 nan 8.280 nan 0.000 0.485 110 F N 5.280 124.982 119.950 -0.412 0.000 2.434 110 F HA 0.210 4.737 4.527 0.000 0.000 0.358 110 F C 1.201 176.915 175.800 -0.143 0.000 1.136 110 F CA -0.234 57.650 58.000 -0.192 0.000 1.157 110 F CB 0.851 39.718 39.000 -0.222 0.000 1.167 110 F HN 0.625 nan 8.300 nan 0.000 0.539 111 E N 1.117 121.542 120.200 0.374 0.000 2.047 111 E HA -0.180 4.170 4.350 0.000 0.000 0.191 111 E C 1.205 177.976 176.600 0.287 0.000 0.987 111 E CA 1.409 58.092 56.400 0.472 0.000 0.799 111 E CB 0.056 30.039 29.700 0.472 0.000 0.752 111 E HN 0.550 nan 8.360 nan 0.000 0.449 112 D N 0.793 121.318 120.400 0.209 0.000 2.097 112 D HA -0.128 4.512 4.640 0.000 0.000 0.197 112 D C 1.711 178.066 176.300 0.091 0.000 0.984 112 D CA 1.080 55.158 54.000 0.129 0.000 0.826 112 D CB -0.103 40.755 40.800 0.097 0.000 0.973 112 D HN 0.111 nan 8.370 nan 0.000 0.460 113 E N 0.402 120.641 120.200 0.066 0.000 2.285 113 E HA 0.032 4.382 4.350 0.000 0.000 0.194 113 E C 0.006 176.614 176.600 0.014 0.000 0.997 113 E CA 0.187 56.594 56.400 0.012 0.000 0.845 113 E CB -0.043 29.625 29.700 -0.054 0.000 0.782 113 E HN 0.175 nan 8.360 nan 0.000 0.491 114 K N 0.108 120.517 120.400 0.015 0.000 3.244 114 K HA -0.191 4.129 4.320 0.000 0.000 0.270 114 K C -0.991 175.522 176.600 -0.145 0.000 1.016 114 K CA 0.344 56.639 56.287 0.012 0.000 0.754 114 K CB -1.823 30.779 32.500 0.170 0.000 1.326 114 K HN 0.200 nan 8.250 nan 0.000 0.465 115 I N 0.771 121.101 120.570 -0.400 0.000 2.466 115 I HA 0.178 4.348 4.170 0.000 0.000 0.289 115 I C -0.007 175.865 176.117 -0.408 0.000 1.026 115 I CA -0.935 60.232 61.300 -0.223 0.000 1.078 115 I CB 1.680 39.671 38.000 -0.015 0.000 1.249 115 I HN 0.127 nan 8.210 nan 0.000 0.429 116 N N 3.989 122.592 118.700 -0.161 0.000 2.422 116 N HA 0.123 4.863 4.740 0.000 0.000 0.266 116 N C 0.918 176.395 175.510 -0.055 0.000 1.007 116 N CA -0.190 52.828 53.050 -0.053 0.000 0.941 116 N CB 1.734 40.310 38.487 0.149 0.000 1.115 116 N HN 0.739 nan 8.380 nan 0.000 0.492 117 T N 1.297 115.787 114.554 -0.107 0.000 3.113 117 T HA 0.007 4.357 4.350 0.000 0.000 0.263 117 T C 1.653 176.334 174.700 -0.033 0.000 1.143 117 T CA 0.634 62.701 62.100 -0.055 0.000 1.090 117 T CB -0.095 68.718 68.868 -0.091 0.000 0.922 117 T HN 0.515 nan 8.240 nan 0.000 0.521 118 L N 1.860 123.062 121.223 -0.035 0.000 2.592 118 L HA 0.202 4.542 4.340 0.000 0.000 0.227 118 L C 1.668 178.538 176.870 -0.001 0.000 1.127 118 L CA 0.048 54.876 54.840 -0.019 0.000 0.884 118 L CB -0.729 41.313 42.059 -0.028 0.000 1.065 118 L HN 0.429 nan 8.230 nan 0.000 0.457 122 G N 1.293 110.101 108.800 0.012 0.000 2.418 122 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 122 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 122 G C 1.339 176.246 174.900 0.013 0.000 1.158 122 G CA 1.127 46.236 45.100 0.014 0.000 0.771 122 G HN 0.272 nan 8.290 nan 0.000 0.545 123 E N -0.298 119.907 120.200 0.009 0.000 2.077 123 E HA -0.090 4.260 4.350 0.000 0.000 0.193 123 E C 2.405 179.008 176.600 0.005 0.000 0.989 123 E CA 0.651 57.056 56.400 0.007 0.000 0.800 123 E CB -0.182 29.521 29.700 0.006 0.000 0.746 123 E HN 0.320 nan 8.360 nan 0.000 0.452 124 L N 1.161 122.386 121.223 0.004 0.000 2.083 124 L HA -0.139 4.201 4.340 0.000 0.000 0.209 124 L C 2.237 179.105 176.870 -0.005 0.000 1.083 124 L CA 1.077 55.917 54.840 0.000 0.000 0.752 124 L CB -0.450 41.609 42.059 0.000 0.000 0.899 124 L HN 0.140 nan 8.230 nan 0.000 0.433 125 L N -0.885 120.335 121.223 -0.005 0.000 2.013 125 L HA -0.244 4.096 4.340 0.000 0.000 0.212 125 L C 2.262 179.127 176.870 -0.009 0.000 1.073 125 L CA 2.007 56.838 54.840 -0.014 0.000 0.753 125 L CB -0.614 41.440 42.059 -0.008 0.000 0.890 125 L HN 0.266 nan 8.230 nan 0.000 0.432 126 L N -1.755 119.471 121.223 0.005 0.000 2.093 126 L HA -0.164 4.176 4.340 0.000 0.000 0.208 126 L C 2.457 179.328 176.870 0.002 0.000 1.085 126 L CA 0.796 55.642 54.840 0.010 0.000 0.755 126 L CB -0.569 41.500 42.059 0.016 0.000 0.904 126 L HN 0.148 nan 8.230 nan 0.000 0.435 127 V N -0.536 119.378 119.914 -0.001 0.000 2.295 127 V HA -0.260 3.860 4.120 0.000 0.000 0.246 127 V C 2.416 178.506 176.094 -0.006 0.000 1.049 127 V CA 1.629 63.927 62.300 -0.003 0.000 1.024 127 V CB -0.145 31.677 31.823 -0.002 0.000 0.648 127 V HN 0.183 nan 8.190 nan 0.000 0.447 128 V N -0.267 119.641 119.914 -0.010 0.000 2.307 128 V HA -0.238 3.882 4.120 0.000 0.000 0.245 128 V C 2.286 178.370 176.094 -0.016 0.000 1.045 128 V CA 1.921 64.213 62.300 -0.014 0.000 1.024 128 V CB -0.524 31.287 31.823 -0.020 0.000 0.651 128 V HN 0.444 nan 8.190 nan 0.000 0.449 129 L N -0.106 121.107 121.223 -0.017 0.000 2.079 129 L HA -0.168 4.172 4.340 0.000 0.000 0.210 129 L C 2.601 179.466 176.870 -0.009 0.000 1.081 129 L CA 1.663 56.494 54.840 -0.014 0.000 0.752 129 L CB -0.735 41.319 42.059 -0.008 0.000 0.896 129 L HN 0.327 nan 8.230 nan 0.000 0.433 130 S N -0.708 114.988 115.700 -0.006 0.000 2.368 130 S HA -0.157 4.313 4.470 0.000 0.000 0.225 130 S C 2.229 176.824 174.600 -0.008 0.000 1.030 130 S CA 1.502 59.698 58.200 -0.006 0.000 0.999 130 S CB -0.107 63.090 63.200 -0.005 0.000 0.844 130 S HN 0.333 nan 8.310 nan 0.000 0.459 131 S N 0.931 116.626 115.700 -0.008 0.000 2.371 131 S HA -0.021 4.449 4.470 0.000 0.000 0.224 131 S C 2.053 176.647 174.600 -0.010 0.000 1.029 131 S CA 0.801 58.996 58.200 -0.009 0.000 0.978 131 S CB -0.319 62.876 63.200 -0.008 0.000 0.833 131 S HN 0.309 nan 8.310 nan 0.000 0.466 132 V N 2.108 122.016 119.914 -0.011 0.000 2.287 132 V HA -0.234 3.886 4.120 0.000 0.000 0.248 132 V C 2.645 178.732 176.094 -0.011 0.000 1.053 132 V CA 1.867 64.160 62.300 -0.012 0.000 1.027 132 V CB -1.171 30.643 31.823 -0.016 0.000 0.646 132 V HN 0.541 nan 8.190 nan 0.000 0.447 133 A N -0.642 122.171 122.820 -0.011 0.000 1.933 133 A HA -0.293 4.027 4.320 0.000 0.000 0.218 133 A C 2.166 179.743 177.584 -0.011 0.000 1.175 133 A CA 2.137 54.168 52.037 -0.011 0.000 0.628 133 A CB -0.538 18.455 19.000 -0.012 0.000 0.814 133 A HN 0.554 nan 8.150 nan 0.000 0.444 134 Q N -0.138 119.656 119.800 -0.010 0.000 2.050 134 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 134 Q C 2.169 178.164 176.000 -0.009 0.000 0.980 134 Q CA 2.399 58.196 55.803 -0.010 0.000 0.840 134 Q CB -0.444 28.289 28.738 -0.009 0.000 0.898 134 Q HN 0.766 nan 8.270 nan 0.000 0.424 135 Q N -0.304 119.491 119.800 -0.009 0.000 2.084 135 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 135 Q C 1.791 177.786 176.000 -0.008 0.000 0.978 135 Q CA 1.681 57.479 55.803 -0.008 0.000 0.844 135 Q CB -0.025 28.708 28.738 -0.008 0.000 0.898 135 Q HN 0.548 nan 8.270 nan 0.000 0.426 136 E N -0.547 119.647 120.200 -0.009 0.000 2.077 136 E HA -0.170 4.180 4.350 0.000 0.000 0.193 136 E C 2.071 178.666 176.600 -0.009 0.000 0.989 136 E CA 1.419 57.813 56.400 -0.009 0.000 0.800 136 E CB 0.082 29.776 29.700 -0.010 0.000 0.746 136 E HN 0.197 nan 8.360 nan 0.000 0.452 137 V N 1.634 121.543 119.914 -0.010 0.000 2.295 137 V HA -0.257 3.863 4.120 0.000 0.000 0.246 137 V C 2.006 178.096 176.094 -0.008 0.000 1.049 137 V CA 1.938 64.232 62.300 -0.010 0.000 1.024 137 V CB -0.444 31.372 31.823 -0.011 0.000 0.648 137 V HN 0.250 nan 8.190 nan 0.000 0.447 138 E N 0.069 120.264 120.200 -0.008 0.000 2.110 138 E HA -0.208 4.141 4.350 0.000 0.000 0.193 138 E C 2.090 178.687 176.600 -0.006 0.000 0.988 138 E CA 1.189 57.585 56.400 -0.006 0.000 0.804 138 E CB -0.251 29.445 29.700 -0.006 0.000 0.745 138 E HN 0.540 nan 8.360 nan 0.000 0.458 139 N N 0.994 119.690 118.700 -0.006 0.000 2.120 139 N HA -0.130 4.610 4.740 0.000 0.000 0.188 139 N C 1.897 177.404 175.510 -0.005 0.000 1.024 139 N CA 0.937 53.983 53.050 -0.005 0.000 0.852 139 N CB -0.161 38.323 38.487 -0.006 0.000 1.003 139 N HN 0.183 nan 8.380 nan 0.000 0.424 140 I N 0.146 120.712 120.570 -0.006 0.000 2.179 140 I HA -0.257 3.913 4.170 0.000 0.000 0.242 140 I C 2.492 178.606 176.117 -0.005 0.000 1.088 140 I CA 0.966 62.263 61.300 -0.005 0.000 1.357 140 I CB -0.332 37.664 38.000 -0.007 0.000 1.051 140 I HN 0.105 nan 8.210 nan 0.000 0.409 141 S N 0.643 116.340 115.700 -0.005 0.000 2.356 141 S HA -0.210 4.260 4.470 0.000 0.000 0.223 141 S C 2.230 176.828 174.600 -0.003 0.000 1.032 141 S CA 1.495 59.692 58.200 -0.004 0.000 1.005 141 S CB -0.269 62.928 63.200 -0.005 0.000 0.867 141 S HN 0.457 nan 8.310 nan 0.000 0.449 142 A N 2.017 124.835 122.820 -0.003 0.000 1.902 142 A HA -0.106 4.214 4.320 0.000 0.000 0.217 142 A C 2.060 179.643 177.584 -0.002 0.000 1.181 142 A CA 1.803 53.838 52.037 -0.003 0.000 0.623 142 A CB -0.887 18.112 19.000 -0.003 0.000 0.818 142 A HN 0.635 nan 8.150 nan 0.000 0.443 143 N N 0.037 118.736 118.700 -0.002 0.000 2.188 143 N HA -0.092 4.648 4.740 0.000 0.000 0.184 143 N C 1.700 177.210 175.510 -0.001 0.000 1.018 143 N CA 1.423 54.472 53.050 -0.002 0.000 0.858 143 N CB -0.508 37.978 38.487 -0.002 0.000 0.989 143 N HN 0.259 nan 8.380 nan 0.000 0.426 144 V N 1.786 121.699 119.914 -0.001 0.000 2.295 144 V HA -0.211 3.909 4.120 0.000 0.000 0.246 144 V C 2.205 178.299 176.094 0.000 0.000 1.049 144 V CA 1.544 63.843 62.300 -0.001 0.000 1.024 144 V CB -0.318 31.504 31.823 -0.002 0.000 0.648 144 V HN 0.305 nan 8.190 nan 0.000 0.447 145 K N -0.139 120.261 120.400 -0.000 0.000 2.057 145 K HA -0.212 4.108 4.320 0.000 0.000 0.207 145 K C 2.280 178.881 176.600 0.002 0.000 1.049 145 K CA 1.528 57.815 56.287 0.001 0.000 0.931 145 K CB -0.238 32.262 32.500 -0.000 0.000 0.714 145 K HN 0.353 nan 8.250 nan 0.000 0.440 146 K N 0.176 120.577 120.400 0.001 0.000 2.032 146 K HA -0.132 4.188 4.320 0.000 0.000 0.209 146 K C 2.244 178.846 176.600 0.002 0.000 1.048 146 K CA 1.504 57.792 56.287 0.002 0.000 0.927 146 K CB -0.403 32.098 32.500 0.001 0.000 0.712 146 K HN 0.295 nan 8.250 nan 0.000 0.441 147 G N 1.145 109.946 108.800 0.002 0.000 2.440 147 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 147 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 147 G C 1.439 176.342 174.900 0.005 0.000 1.154 147 G CA 0.833 45.934 45.100 0.003 0.000 0.767 147 G HN 0.133 nan 8.290 nan 0.000 0.552 148 L N 0.060 121.286 121.223 0.005 0.000 2.042 148 L HA -0.013 4.327 4.340 0.000 0.000 0.210 148 L C 1.836 178.712 176.870 0.009 0.000 1.076 148 L CA 0.912 55.756 54.840 0.007 0.000 0.749 148 L CB -0.360 41.702 42.059 0.006 0.000 0.893 148 L HN 0.176 nan 8.230 nan 0.000 0.432 154 R N 0.759 121.391 120.500 0.220 0.000 2.508 154 R HA 0.184 4.524 4.340 0.000 0.000 0.300 154 R C 0.545 176.997 176.300 0.253 0.000 0.970 154 R CA 0.446 56.681 56.100 0.226 0.000 1.102 154 R CB 1.241 31.607 30.300 0.110 0.000 1.246 154 R HN 0.441 nan 8.270 nan 0.000 0.539 155 G N 1.812 110.678 108.800 0.110 0.000 2.198 155 G HA2 -0.314 3.646 3.960 0.000 0.000 0.257 155 G HA3 -0.314 3.646 3.960 0.000 0.000 0.257 155 G C 0.416 175.267 174.900 -0.082 0.000 1.042 155 G CA 0.544 45.536 45.100 -0.179 0.000 0.791 155 G HN 0.334 nan 8.290 nan 0.000 0.502 156 E N -0.472 119.706 120.200 -0.037 0.000 2.049 156 E HA -0.107 4.243 4.350 0.000 0.000 0.198 156 E C 2.647 179.220 176.600 -0.044 0.000 1.007 156 E CA 1.918 58.303 56.400 -0.024 0.000 0.809 156 E CB -0.129 29.564 29.700 -0.011 0.000 0.749 156 E HN 0.680 nan 8.360 nan 0.000 0.450 157 L N -1.084 120.098 121.223 -0.068 0.000 2.467 157 L HA 0.205 4.545 4.340 0.000 0.000 0.213 157 L C -0.052 176.760 176.870 -0.096 0.000 1.053 157 L CA -0.078 54.721 54.840 -0.067 0.000 0.847 157 L CB 0.742 42.769 42.059 -0.055 0.000 1.075 157 L HN -0.120 nan 8.230 nan 0.000 0.479 158 V N 0.371 120.193 119.914 -0.153 0.000 2.531 158 V HA 0.560 4.680 4.120 0.000 0.000 0.301 158 V C 0.431 176.315 176.094 -0.350 0.000 1.034 158 V CA -0.775 61.407 62.300 -0.196 0.000 0.865 158 V CB 1.284 33.004 31.823 -0.172 0.000 0.995 158 V HN 0.189 nan 8.190 nan 0.000 0.424 159 G N 2.615 111.248 108.800 -0.277 0.000 2.651 159 G HA2 0.504 4.464 3.960 0.000 0.000 0.260 159 G HA3 0.504 4.464 3.960 0.000 0.000 0.260 159 G C -0.688 173.955 174.900 -0.428 0.000 1.216 159 G CA -0.117 44.791 45.100 -0.319 0.000 0.913 159 G HN 0.390 nan 8.290 nan 0.000 0.535 160 F N 0.000 119.950 119.950 -0.001 0.000 2.286 160 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 160 F CA 0.000 58.000 58.000 -0.001 0.000 1.383 160 F CB 0.000 39.000 39.000 -0.001 0.000 1.145 160 F HN 0.000 nan 8.300 nan 0.000 0.574