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 3nrv_1_B DATA FIRST_RESID 2 DATA SEQUENCE QKINIDRHAT AQINXLANKL XLXXXXXYTQ KFGIGXTEWR IISVLSSASD DATA SEQUENCE CSVQKISDIL GLDKAAVSRT VKKLEEKKYI EVXXXXXXXX XYAINLTEXG DATA SEQUENCE QELYEVASDF AIEREKQLLE EFEEAEKDQL FILLKKLRNK VDQ 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.984 176.000 -0.027 0.000 1.003 2 Q CA 0.000 55.786 55.803 -0.027 0.000 1.022 2 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 3 K N 0.611 120.991 120.400 -0.035 0.000 2.355 3 K HA 0.467 4.787 4.320 -0.000 0.000 0.198 3 K C 0.255 176.830 176.600 -0.040 0.000 1.039 3 K CA 0.338 56.607 56.287 -0.029 0.000 1.075 3 K CB 0.793 33.278 32.500 -0.024 0.000 0.870 3 K HN 0.671 nan 8.250 nan 0.000 0.540 4 I N 1.621 122.150 120.570 -0.070 0.000 2.466 4 I HA 0.120 4.290 4.170 -0.000 0.000 0.289 4 I C -0.858 175.201 176.117 -0.096 0.000 1.026 4 I CA -1.093 60.138 61.300 -0.115 0.000 1.078 4 I CB 1.658 39.509 38.000 -0.248 0.000 1.249 4 I HN -0.057 nan 8.210 nan 0.000 0.429 5 N N 7.388 126.057 118.700 -0.052 0.000 2.469 5 N HA 0.203 4.943 4.740 -0.000 0.000 0.239 5 N C 0.839 176.345 175.510 -0.007 0.000 1.053 5 N CA -0.273 52.764 53.050 -0.022 0.000 0.937 5 N CB 0.708 39.199 38.487 0.007 0.000 1.163 5 N HN 0.477 nan 8.380 nan 0.000 0.509 6 I N 1.683 122.236 120.570 -0.028 0.000 2.264 6 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 6 I C 1.051 177.206 176.117 0.064 0.000 1.111 6 I CA 1.011 62.314 61.300 0.005 0.000 1.382 6 I CB -0.608 37.386 38.000 -0.010 0.000 1.060 6 I HN 0.500 nan 8.210 nan 0.000 0.418 7 D N 0.907 121.331 120.400 0.039 0.000 2.218 7 D HA -0.137 4.503 4.640 -0.000 0.000 0.204 7 D C 1.505 177.836 176.300 0.052 0.000 0.976 7 D CA 0.942 54.966 54.000 0.040 0.000 0.853 7 D CB -0.022 40.793 40.800 0.024 0.000 0.939 7 D HN 0.245 nan 8.370 nan 0.000 0.481 8 R N 0.127 120.668 120.500 0.067 0.000 2.696 8 R HA 0.139 4.479 4.340 -0.000 0.000 0.355 8 R C -0.442 175.927 176.300 0.116 0.000 1.138 8 R CA -0.376 55.765 56.100 0.068 0.000 1.059 8 R CB -0.484 29.845 30.300 0.049 0.000 1.380 8 R HN 0.159 nan 8.270 nan 0.000 0.578 9 H N -0.046 119.026 119.070 0.003 0.000 2.718 9 H HA 0.413 4.969 4.556 -0.000 0.000 0.295 9 H C 0.852 176.182 175.328 0.004 0.000 1.051 9 H CA -0.235 55.815 56.048 0.003 0.000 1.260 9 H CB 1.302 31.066 29.762 0.003 0.000 1.403 9 H HN 0.167 nan 8.280 nan 0.000 0.488 10 A N 2.921 125.646 122.820 -0.157 0.000 1.933 10 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 10 A C 2.156 179.666 177.584 -0.124 0.000 1.175 10 A CA 1.993 53.966 52.037 -0.107 0.000 0.628 10 A CB -0.599 18.342 19.000 -0.098 0.000 0.814 10 A HN 0.734 nan 8.150 nan 0.000 0.444 11 T N 0.353 114.749 114.554 -0.265 0.000 2.684 11 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 11 T C 2.222 176.913 174.700 -0.014 0.000 1.036 11 T CA 1.787 63.792 62.100 -0.158 0.000 1.148 11 T CB -0.453 68.275 68.868 -0.234 0.000 0.863 11 T HN 0.615 nan 8.240 nan 0.000 0.436 12 A N 1.369 124.243 122.820 0.090 0.000 1.898 12 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 12 A C 2.397 180.021 177.584 0.066 0.000 1.181 12 A CA 1.120 53.238 52.037 0.135 0.000 0.620 12 A CB -0.475 18.656 19.000 0.219 0.000 0.819 12 A HN 0.334 nan 8.150 nan 0.000 0.442 13 Q N -0.210 119.619 119.800 0.049 0.000 2.084 13 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 13 Q C 2.110 178.123 176.000 0.021 0.000 0.978 13 Q CA 1.322 57.144 55.803 0.033 0.000 0.844 13 Q CB -0.522 28.232 28.738 0.026 0.000 0.898 13 Q HN 0.768 nan 8.270 nan 0.000 0.426 14 I N 1.037 121.612 120.570 0.008 0.000 2.179 14 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 14 I C 1.006 177.130 176.117 0.012 0.000 1.088 14 I CA 0.480 61.783 61.300 0.004 0.000 1.357 14 I CB -0.249 37.746 38.000 -0.010 0.000 1.051 14 I HN 0.149 nan 8.210 nan 0.000 0.409 18 A N 0.379 123.217 122.820 0.031 0.000 1.933 18 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 18 A C 1.727 179.338 177.584 0.046 0.000 1.175 18 A CA 2.292 54.352 52.037 0.038 0.000 0.628 18 A CB -0.953 18.064 19.000 0.028 0.000 0.814 18 A HN 0.721 nan 8.150 nan 0.000 0.444 19 N N -0.613 118.110 118.700 0.038 0.000 2.142 19 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 19 N C 1.777 177.317 175.510 0.050 0.000 1.023 19 N CA 1.287 54.362 53.050 0.042 0.000 0.852 19 N CB -0.130 38.377 38.487 0.033 0.000 0.998 19 N HN 0.427 nan 8.380 nan 0.000 0.424 20 K N 0.678 121.105 120.400 0.045 0.000 2.097 20 K HA 0.002 4.322 4.320 -0.000 0.000 0.205 20 K C 0.845 177.477 176.600 0.054 0.000 1.050 20 K CA 0.394 56.708 56.287 0.046 0.000 0.938 20 K CB -0.109 32.414 32.500 0.039 0.000 0.718 20 K HN 0.123 nan 8.250 nan 0.000 0.442 30 T N -2.706 111.361 114.554 -0.811 0.000 3.105 30 T HA 0.025 4.375 4.350 -0.000 0.000 0.257 30 T C 1.245 175.770 174.700 -0.291 0.000 0.949 30 T CA 0.674 62.407 62.100 -0.611 0.000 0.959 30 T CB -0.085 68.276 68.868 -0.845 0.000 1.205 30 T HN 0.641 nan 8.240 nan 0.000 0.496 31 Q N 2.286 121.913 119.800 -0.290 0.000 2.152 31 Q HA -0.144 4.196 4.340 -0.000 0.000 0.206 31 Q C 2.257 178.263 176.000 0.011 0.000 0.985 31 Q CA 1.932 57.725 55.803 -0.016 0.000 0.863 31 Q CB -0.491 28.335 28.738 0.147 0.000 0.904 31 Q HN 0.587 nan 8.270 nan 0.000 0.422 32 K N -0.027 120.388 120.400 0.024 0.000 2.077 32 K HA -0.211 4.109 4.320 -0.000 0.000 0.213 32 K C 1.064 177.509 176.600 -0.258 0.000 1.051 32 K CA 1.905 58.129 56.287 -0.106 0.000 0.929 32 K CB -0.267 32.167 32.500 -0.111 0.000 0.715 32 K HN 0.385 nan 8.250 nan 0.000 0.451 33 F N -0.412 119.470 119.950 -0.113 0.000 2.732 33 F HA 0.211 4.738 4.527 0.000 0.000 0.303 33 F C 1.362 177.141 175.800 -0.035 0.000 1.110 33 F CA 0.662 58.599 58.000 -0.105 0.000 1.355 33 F CB 0.974 39.871 39.000 -0.171 0.000 1.081 33 F HN 0.388 nan 8.300 nan 0.000 0.565 34 G N 1.403 110.254 108.800 0.085 0.000 2.141 34 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.231 34 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.231 34 G C 0.138 175.101 174.900 0.103 0.000 0.984 34 G CA 0.171 45.324 45.100 0.088 0.000 0.660 34 G HN 0.442 nan 8.290 nan 0.000 0.525 35 I N -2.343 118.275 120.570 0.080 0.000 2.828 35 I HA 0.905 5.075 4.170 -0.000 0.000 0.302 35 I C 0.613 176.746 176.117 0.026 0.000 1.101 35 I CA -0.967 60.378 61.300 0.075 0.000 1.031 35 I CB 1.851 39.909 38.000 0.096 0.000 1.231 35 I HN 0.189 nan 8.210 nan 0.000 0.427 39 E N 1.113 121.355 120.200 0.069 0.000 2.058 39 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 39 E C 1.726 178.368 176.600 0.071 0.000 0.997 39 E CA 1.568 58.007 56.400 0.064 0.000 0.801 39 E CB -0.004 29.748 29.700 0.086 0.000 0.746 39 E HN 0.578 nan 8.360 nan 0.000 0.450 40 W N 1.838 123.100 121.300 -0.063 0.000 2.358 40 W HA -0.174 4.486 4.660 0.000 0.000 0.303 40 W C 1.828 178.321 176.519 -0.044 0.000 1.208 40 W CA 1.162 58.465 57.345 -0.070 0.000 1.274 40 W CB -0.067 29.341 29.460 -0.086 0.000 1.138 40 W HN -0.020 nan 8.180 nan 0.000 0.515 41 R N 0.086 120.531 120.500 -0.092 0.000 2.081 41 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 41 R C 2.235 178.391 176.300 -0.239 0.000 1.131 41 R CA 2.019 58.007 56.100 -0.188 0.000 0.960 41 R CB -0.666 29.613 30.300 -0.036 0.000 0.856 41 R HN 0.277 nan 8.270 nan 0.000 0.436 42 I N 0.574 121.045 120.570 -0.165 0.000 2.202 42 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 42 I C 2.170 178.144 176.117 -0.238 0.000 1.091 42 I CA 0.912 62.117 61.300 -0.158 0.000 1.368 42 I CB -0.252 37.697 38.000 -0.084 0.000 1.058 42 I HN 0.114 nan 8.210 nan 0.000 0.410 43 I N 0.705 121.105 120.570 -0.283 0.000 2.151 43 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 43 I C 2.679 178.440 176.117 -0.593 0.000 1.080 43 I CA 1.688 62.764 61.300 -0.375 0.000 1.339 43 I CB -1.242 36.535 38.000 -0.372 0.000 1.039 43 I HN 0.215 nan 8.210 nan 0.000 0.409 44 S N 0.610 115.855 115.700 -0.759 0.000 2.356 44 S HA -0.118 4.352 4.470 -0.000 0.000 0.223 44 S C 2.234 176.484 174.600 -0.583 0.000 1.032 44 S CA 1.190 58.877 58.200 -0.854 0.000 1.005 44 S CB -0.476 62.311 63.200 -0.689 0.000 0.867 44 S HN 0.264 nan 8.310 nan 0.000 0.449 45 V N 2.332 122.017 119.914 -0.382 0.000 2.295 45 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 45 V C 2.182 178.122 176.094 -0.257 0.000 1.049 45 V CA 1.548 63.694 62.300 -0.258 0.000 1.024 45 V CB -0.795 30.924 31.823 -0.175 0.000 0.648 45 V HN 0.425 nan 8.190 nan 0.000 0.447 46 L N -0.015 121.048 121.223 -0.267 0.000 2.131 46 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 46 L C 2.475 179.193 176.870 -0.254 0.000 1.092 46 L CA 1.455 56.166 54.840 -0.214 0.000 0.759 46 L CB -0.597 41.358 42.059 -0.172 0.000 0.903 46 L HN 0.320 nan 8.230 nan 0.000 0.435 47 S N -0.581 114.870 115.700 -0.415 0.000 2.447 47 S HA -0.122 4.348 4.470 -0.000 0.000 0.233 47 S C 2.135 176.552 174.600 -0.306 0.000 1.006 47 S CA 1.224 59.159 58.200 -0.442 0.000 0.957 47 S CB -0.128 62.508 63.200 -0.940 0.000 0.773 47 S HN 0.619 nan 8.310 nan 0.000 0.507 48 S N 0.872 116.405 115.700 -0.279 0.000 2.470 48 S HA 0.544 5.014 4.470 -0.000 0.000 0.225 48 S C 0.504 175.037 174.600 -0.112 0.000 1.006 48 S CA 0.276 58.371 58.200 -0.174 0.000 0.934 48 S CB 0.055 63.159 63.200 -0.160 0.000 0.778 48 S HN 0.526 nan 8.310 nan 0.000 0.517 49 A N 0.125 122.878 122.820 -0.112 0.000 2.601 49 A HA 0.709 5.029 4.320 -0.000 0.000 0.291 49 A C -0.620 176.922 177.584 -0.069 0.000 1.075 49 A CA -0.668 51.324 52.037 -0.075 0.000 0.671 49 A CB 0.837 19.799 19.000 -0.062 0.000 1.277 49 A HN 0.204 nan 8.150 nan 0.000 0.417 50 S N 0.834 116.504 115.700 -0.049 0.000 2.646 50 S HA 0.537 5.007 4.470 -0.000 0.000 0.276 50 S C -0.825 173.755 174.600 -0.033 0.000 1.222 50 S CA -0.095 58.081 58.200 -0.040 0.000 1.014 50 S CB 0.492 63.674 63.200 -0.030 0.000 0.991 50 S HN 0.730 nan 8.310 nan 0.000 0.533 51 D N 0.441 120.825 120.400 -0.026 0.000 2.904 51 D HA -0.160 4.480 4.640 -0.000 0.000 0.231 51 D C -0.242 176.048 176.300 -0.017 0.000 1.185 51 D CA 0.322 54.313 54.000 -0.016 0.000 0.783 51 D CB -1.332 39.460 40.800 -0.014 0.000 0.961 51 D HN 0.416 nan 8.370 nan 0.000 0.409 52 C N 1.282 120.570 119.300 -0.021 0.000 2.422 52 C HA 0.629 5.089 4.460 -0.000 0.000 0.364 52 C C 0.984 175.973 174.990 -0.002 0.000 1.251 52 C CA 0.220 59.225 59.018 -0.022 0.000 2.441 52 C CB 0.912 28.627 27.740 -0.042 0.000 2.393 52 C HN 0.622 nan 8.230 nan 0.000 0.606 53 S N 2.006 117.707 115.700 0.000 0.000 2.638 53 S HA 0.483 4.953 4.470 -0.000 0.000 0.302 53 S C 0.424 175.028 174.600 0.007 0.000 1.096 53 S CA -0.637 57.575 58.200 0.020 0.000 0.953 53 S CB 1.294 64.511 63.200 0.028 0.000 1.107 53 S HN 0.615 nan 8.310 nan 0.000 0.503 54 V N 1.279 121.200 119.914 0.013 0.000 2.407 54 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 54 V C 2.918 179.010 176.094 -0.004 0.000 1.055 54 V CA 2.454 64.751 62.300 -0.005 0.000 1.049 54 V CB -1.104 30.710 31.823 -0.014 0.000 0.662 54 V HN 0.982 nan 8.190 nan 0.000 0.455 55 Q N 0.769 120.573 119.800 0.006 0.000 2.030 55 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 55 Q C 2.191 178.189 176.000 -0.003 0.000 0.986 55 Q CA 1.928 57.733 55.803 0.003 0.000 0.843 55 Q CB -0.325 28.419 28.738 0.010 0.000 0.904 55 Q HN 0.546 nan 8.270 nan 0.000 0.420 56 K N -0.258 120.139 120.400 -0.005 0.000 2.097 56 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 56 K C 2.208 178.797 176.600 -0.019 0.000 1.050 56 K CA 1.414 57.694 56.287 -0.012 0.000 0.938 56 K CB -0.204 32.288 32.500 -0.014 0.000 0.718 56 K HN 0.311 nan 8.250 nan 0.000 0.442 57 I N 0.685 121.241 120.570 -0.023 0.000 2.202 57 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 57 I C 2.721 178.823 176.117 -0.024 0.000 1.091 57 I CA 0.985 62.265 61.300 -0.032 0.000 1.368 57 I CB -0.344 37.634 38.000 -0.037 0.000 1.058 57 I HN 0.147 nan 8.210 nan 0.000 0.410 58 S N 0.598 116.288 115.700 -0.017 0.000 2.370 58 S HA -0.281 4.189 4.470 -0.000 0.000 0.226 58 S C 1.863 176.458 174.600 -0.009 0.000 1.033 58 S CA 2.173 60.365 58.200 -0.012 0.000 1.011 58 S CB -0.356 62.839 63.200 -0.009 0.000 0.852 58 S HN 0.498 nan 8.310 nan 0.000 0.457 59 D N 1.553 121.948 120.400 -0.009 0.000 2.088 59 D HA -0.149 4.491 4.640 -0.000 0.000 0.191 59 D C 1.975 178.271 176.300 -0.007 0.000 0.992 59 D CA 2.116 56.112 54.000 -0.006 0.000 0.831 59 D CB -0.680 40.116 40.800 -0.005 0.000 0.973 59 D HN 0.665 nan 8.370 nan 0.000 0.447 60 I N -1.793 118.769 120.570 -0.013 0.000 2.614 60 I HA -0.068 4.102 4.170 -0.000 0.000 0.258 60 I C 1.911 178.020 176.117 -0.013 0.000 1.189 60 I CA 0.901 62.193 61.300 -0.014 0.000 1.462 60 I CB -0.260 37.727 38.000 -0.022 0.000 1.092 60 I HN 0.009 nan 8.210 nan 0.000 0.442 61 L N 1.637 122.851 121.223 -0.015 0.000 2.529 61 L HA 0.307 4.647 4.340 -0.000 0.000 0.223 61 L C 1.562 178.431 176.870 -0.002 0.000 1.113 61 L CA 0.610 55.443 54.840 -0.011 0.000 0.861 61 L CB -0.534 41.514 42.059 -0.018 0.000 1.012 61 L HN 0.599 nan 8.230 nan 0.000 0.461 62 G N 1.503 110.303 108.800 -0.001 0.000 2.273 62 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.280 62 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.280 62 G C -0.110 174.793 174.900 0.004 0.000 1.047 62 G CA 0.126 45.227 45.100 0.003 0.000 0.869 62 G HN 0.251 nan 8.290 nan 0.000 0.502 63 L N 0.033 121.256 121.223 0.000 0.000 2.334 63 L HA 0.530 4.870 4.340 -0.000 0.000 0.273 63 L C 0.397 177.266 176.870 -0.001 0.000 1.013 63 L CA -1.153 53.688 54.840 0.001 0.000 0.816 63 L CB 1.438 43.496 42.059 -0.001 0.000 1.278 63 L HN 0.381 nan 8.230 nan 0.000 0.431 64 D N 0.227 120.627 120.400 0.000 0.000 2.372 64 D HA 0.068 4.708 4.640 -0.000 0.000 0.243 64 D C 0.557 176.855 176.300 -0.005 0.000 1.121 64 D CA -0.413 53.586 54.000 -0.001 0.000 0.898 64 D CB 0.976 41.776 40.800 -0.000 0.000 1.202 64 D HN 0.377 nan 8.370 nan 0.000 0.428 65 K N 1.507 121.903 120.400 -0.007 0.000 2.103 65 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 65 K C 2.073 178.664 176.600 -0.015 0.000 1.048 65 K CA 1.377 57.658 56.287 -0.011 0.000 0.930 65 K CB -0.305 32.189 32.500 -0.010 0.000 0.716 65 K HN 0.589 nan 8.250 nan 0.000 0.444 66 A N 1.628 124.441 122.820 -0.012 0.000 1.908 66 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 66 A C 2.397 179.974 177.584 -0.012 0.000 1.181 66 A CA 1.950 53.979 52.037 -0.014 0.000 0.627 66 A CB -0.695 18.299 19.000 -0.009 0.000 0.818 66 A HN 0.347 nan 8.150 nan 0.000 0.445 67 A N -0.683 122.133 122.820 -0.007 0.000 1.898 67 A HA 0.036 4.356 4.320 -0.000 0.000 0.216 67 A C 2.233 179.814 177.584 -0.006 0.000 1.181 67 A CA 1.716 53.751 52.037 -0.003 0.000 0.620 67 A CB -0.889 18.112 19.000 0.002 0.000 0.819 67 A HN 0.382 nan 8.150 nan 0.000 0.442 68 V N -0.200 119.708 119.914 -0.010 0.000 2.295 68 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 68 V C 2.798 178.880 176.094 -0.020 0.000 1.049 68 V CA 2.314 64.605 62.300 -0.015 0.000 1.024 68 V CB -0.885 30.927 31.823 -0.018 0.000 0.648 68 V HN 0.552 nan 8.190 nan 0.000 0.447 69 S N -0.448 115.235 115.700 -0.027 0.000 2.359 69 S HA -0.226 4.244 4.470 -0.000 0.000 0.224 69 S C 2.097 176.679 174.600 -0.030 0.000 1.035 69 S CA 1.663 59.839 58.200 -0.039 0.000 1.018 69 S CB -0.339 62.831 63.200 -0.050 0.000 0.876 69 S HN 0.527 nan 8.310 nan 0.000 0.448 70 R N 0.411 120.899 120.500 -0.020 0.000 2.091 70 R HA -0.073 4.267 4.340 -0.000 0.000 0.238 70 R C 2.450 178.748 176.300 -0.002 0.000 1.136 70 R CA 1.765 57.858 56.100 -0.011 0.000 0.959 70 R CB -0.937 29.360 30.300 -0.005 0.000 0.856 70 R HN 0.351 nan 8.270 nan 0.000 0.437 71 T N 0.739 115.294 114.554 0.001 0.000 2.821 71 T HA -0.057 4.293 4.350 -0.000 0.000 0.267 71 T C 2.015 176.722 174.700 0.012 0.000 1.046 71 T CA 0.988 63.094 62.100 0.011 0.000 1.139 71 T CB -0.074 68.800 68.868 0.011 0.000 0.871 71 T HN -0.008 nan 8.240 nan 0.000 0.454 72 V N 2.725 122.638 119.914 -0.002 0.000 2.343 72 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 72 V C 2.549 178.644 176.094 0.002 0.000 1.051 72 V CA 2.010 64.308 62.300 -0.003 0.000 1.036 72 V CB -0.618 31.193 31.823 -0.020 0.000 0.654 72 V HN 0.656 nan 8.190 nan 0.000 0.451 73 K N 1.165 121.559 120.400 -0.009 0.000 2.057 73 K HA -0.258 4.062 4.320 -0.000 0.000 0.207 73 K C 2.190 178.794 176.600 0.007 0.000 1.049 73 K CA 2.094 58.375 56.287 -0.009 0.000 0.931 73 K CB -0.438 32.051 32.500 -0.019 0.000 0.714 73 K HN 0.362 nan 8.250 nan 0.000 0.440 74 K N 1.130 121.540 120.400 0.017 0.000 2.152 74 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 74 K C 1.990 178.623 176.600 0.056 0.000 1.048 74 K CA 1.199 57.505 56.287 0.031 0.000 0.933 74 K CB -0.059 32.463 32.500 0.038 0.000 0.721 74 K HN 0.249 nan 8.250 nan 0.000 0.447 75 L N 0.441 121.707 121.223 0.073 0.000 2.341 75 L HA -0.042 4.298 4.340 -0.000 0.000 0.214 75 L C 2.146 179.068 176.870 0.086 0.000 1.115 75 L CA 0.650 55.571 54.840 0.135 0.000 0.820 75 L CB -0.154 41.986 42.059 0.136 0.000 0.944 75 L HN 0.226 nan 8.230 nan 0.000 0.452 76 E N 0.442 120.664 120.200 0.038 0.000 2.031 76 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 76 E C 1.959 178.547 176.600 -0.019 0.000 0.994 76 E CA 1.315 57.721 56.400 0.009 0.000 0.800 76 E CB -0.029 29.672 29.700 0.002 0.000 0.752 76 E HN 0.504 nan 8.360 nan 0.000 0.447 77 E N 0.741 120.932 120.200 -0.015 0.000 2.160 77 E HA -0.189 4.160 4.350 -0.000 0.000 0.195 77 E C 1.578 178.138 176.600 -0.068 0.000 0.991 77 E CA 0.954 57.336 56.400 -0.030 0.000 0.810 77 E CB -0.011 29.681 29.700 -0.014 0.000 0.742 77 E HN 0.098 nan 8.360 nan 0.000 0.466 78 K N 0.170 120.519 120.400 -0.086 0.000 2.444 78 K HA 0.054 4.374 4.320 -0.000 0.000 0.193 78 K C 0.029 176.340 176.600 -0.480 0.000 1.024 78 K CA 0.145 56.302 56.287 -0.216 0.000 1.077 78 K CB 0.310 32.749 32.500 -0.101 0.000 0.833 78 K HN -0.006 nan 8.250 nan 0.000 0.517 79 K N -1.584 118.647 120.400 -0.283 0.000 3.423 79 K HA -0.220 4.100 4.320 -0.000 0.000 0.306 79 K C 0.046 176.511 176.600 -0.225 0.000 1.331 79 K CA 0.827 56.965 56.287 -0.250 0.000 0.905 79 K CB -1.638 30.710 32.500 -0.253 0.000 1.332 79 K HN 0.176 nan 8.250 nan 0.000 0.473 80 Y N -0.008 120.298 120.300 0.010 0.000 2.476 80 Y HA 0.322 4.872 4.550 -0.000 0.000 0.283 80 Y C 1.238 177.134 175.900 -0.006 0.000 1.109 80 Y CA 0.269 58.373 58.100 0.007 0.000 1.246 80 Y CB 0.636 39.105 38.460 0.014 0.000 1.068 80 Y HN 0.060 nan 8.280 nan 0.000 0.552 81 I N 0.721 121.365 120.570 0.124 0.000 2.689 81 I HA 0.293 4.463 4.170 -0.000 0.000 0.299 81 I C -0.615 175.522 176.117 0.034 0.000 1.059 81 I CA -1.000 60.338 61.300 0.064 0.000 1.055 81 I CB 2.557 40.587 38.000 0.051 0.000 1.243 81 I HN 0.020 nan 8.210 nan 0.000 0.425 82 E N 4.604 124.820 120.200 0.025 0.000 2.359 82 E HA 0.777 5.127 4.350 -0.000 0.000 0.266 82 E C -1.703 174.914 176.600 0.027 0.000 0.920 82 E CA -0.733 55.679 56.400 0.021 0.000 0.788 82 E CB 2.964 32.675 29.700 0.017 0.000 1.279 82 E HN 0.248 nan 8.360 nan 0.000 0.438 94 A N 4.685 127.561 122.820 0.092 0.000 2.274 94 A HA 0.844 5.164 4.320 -0.000 0.000 0.309 94 A C -0.608 177.008 177.584 0.052 0.000 1.226 94 A CA -0.498 51.569 52.037 0.049 0.000 0.853 94 A CB 0.260 19.266 19.000 0.011 0.000 1.146 94 A HN 0.652 nan 8.150 nan 0.000 0.518 95 I N 3.339 123.928 120.570 0.033 0.000 2.336 95 I HA 0.310 4.480 4.170 -0.000 0.000 0.292 95 I C -0.261 175.854 176.117 -0.004 0.000 0.991 95 I CA -0.442 60.868 61.300 0.018 0.000 1.227 95 I CB 1.257 39.261 38.000 0.006 0.000 1.366 95 I HN 0.611 nan 8.210 nan 0.000 0.466 96 N N 6.170 124.869 118.700 -0.002 0.000 2.262 96 N HA 0.521 5.261 4.740 -0.000 0.000 0.295 96 N C -0.969 174.536 175.510 -0.008 0.000 1.161 96 N CA -0.708 52.333 53.050 -0.014 0.000 0.767 96 N CB 2.721 41.203 38.487 -0.009 0.000 1.499 96 N HN 0.346 nan 8.380 nan 0.000 0.476 97 L N 1.217 122.428 121.223 -0.020 0.000 2.426 97 L HA 0.186 4.526 4.340 -0.000 0.000 0.271 97 L C 1.533 178.416 176.870 0.022 0.000 1.169 97 L CA -0.297 54.545 54.840 0.002 0.000 0.836 97 L CB 0.442 42.486 42.059 -0.025 0.000 1.112 97 L HN 0.640 nan 8.230 nan 0.000 0.465 98 T N -0.688 113.896 114.554 0.050 0.000 2.766 98 T HA 0.160 4.510 4.350 -0.000 0.000 0.295 98 T C 0.358 175.092 174.700 0.056 0.000 1.024 98 T CA -0.826 61.303 62.100 0.048 0.000 1.018 98 T CB 0.700 69.600 68.868 0.053 0.000 1.002 98 T HN 0.556 nan 8.240 nan 0.000 0.532 102 Q N 1.297 121.129 119.800 0.053 0.000 2.124 102 Q HA 0.019 4.359 4.340 -0.000 0.000 0.202 102 Q C 2.065 178.112 176.000 0.077 0.000 0.977 102 Q CA 2.521 58.353 55.803 0.049 0.000 0.850 102 Q CB -0.230 28.529 28.738 0.036 0.000 0.901 102 Q HN 0.681 nan 8.270 nan 0.000 0.429 103 E N -0.805 119.437 120.200 0.069 0.000 2.072 103 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 103 E C 1.854 178.457 176.600 0.004 0.000 0.985 103 E CA 1.111 57.541 56.400 0.050 0.000 0.801 103 E CB -0.278 29.462 29.700 0.067 0.000 0.750 103 E HN 0.394 nan 8.360 nan 0.000 0.452 104 L N 0.571 121.786 121.223 -0.012 0.000 2.013 104 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 104 L C 2.285 179.107 176.870 -0.080 0.000 1.073 104 L CA 2.092 56.848 54.840 -0.140 0.000 0.753 104 L CB -1.027 40.824 42.059 -0.346 0.000 0.890 104 L HN 0.313 nan 8.230 nan 0.000 0.432 105 Y N 0.671 120.913 120.300 -0.096 0.000 2.128 105 Y HA -0.252 4.298 4.550 0.000 0.000 0.284 105 Y C 2.409 178.327 175.900 0.031 0.000 1.154 105 Y CA 2.306 60.396 58.100 -0.017 0.000 1.149 105 Y CB -0.261 38.095 38.460 -0.173 0.000 0.976 105 Y HN 0.443 nan 8.280 nan 0.000 0.505 106 E N -1.009 119.152 120.200 -0.064 0.000 2.072 106 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 106 E C 2.271 178.791 176.600 -0.134 0.000 0.982 106 E CA 1.481 57.808 56.400 -0.122 0.000 0.803 106 E CB -0.252 29.443 29.700 -0.008 0.000 0.755 106 E HN 0.312 nan 8.360 nan 0.000 0.453 107 V N 1.464 121.286 119.914 -0.154 0.000 2.307 107 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 107 V C 2.329 178.199 176.094 -0.372 0.000 1.045 107 V CA 1.831 64.020 62.300 -0.184 0.000 1.024 107 V CB -0.642 31.048 31.823 -0.222 0.000 0.651 107 V HN 0.307 nan 8.190 nan 0.000 0.449 108 A N -0.410 121.983 122.820 -0.711 0.000 1.969 108 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 108 A C 2.467 179.840 177.584 -0.351 0.000 1.169 108 A CA 2.106 53.602 52.037 -0.901 0.000 0.635 108 A CB -0.563 17.765 19.000 -1.120 0.000 0.810 108 A HN 0.513 nan 8.150 nan 0.000 0.445 109 S N -0.194 115.363 115.700 -0.239 0.000 2.355 109 S HA -0.152 4.318 4.470 -0.000 0.000 0.222 109 S C 1.792 176.367 174.600 -0.042 0.000 1.031 109 S CA 1.404 59.514 58.200 -0.149 0.000 0.993 109 S CB -0.417 62.617 63.200 -0.277 0.000 0.859 109 S HN 0.707 nan 8.310 nan 0.000 0.453 110 D N 0.521 120.922 120.400 0.002 0.000 2.144 110 D HA -0.072 4.568 4.640 -0.000 0.000 0.199 110 D C 1.399 177.798 176.300 0.166 0.000 0.984 110 D CA 0.907 54.956 54.000 0.081 0.000 0.834 110 D CB -0.222 40.649 40.800 0.118 0.000 0.955 110 D HN 0.266 nan 8.370 nan 0.000 0.465 111 F N 0.337 120.276 119.950 -0.020 0.000 2.451 111 F HA 0.155 4.682 4.527 -0.000 0.000 0.299 111 F C 2.149 177.962 175.800 0.021 0.000 1.101 111 F CA 0.775 58.802 58.000 0.046 0.000 1.436 111 F CB -0.291 38.820 39.000 0.186 0.000 1.074 111 F HN -0.011 nan 8.300 nan 0.000 0.553 112 A N -0.185 122.717 122.820 0.137 0.000 2.462 112 A HA 0.243 4.563 4.320 -0.000 0.000 0.261 112 A C 1.770 179.371 177.584 0.028 0.000 1.323 112 A CA 0.004 52.080 52.037 0.065 0.000 0.913 112 A CB -1.339 17.672 19.000 0.019 0.000 1.028 112 A HN 0.323 nan 8.150 nan 0.000 0.511 113 I N -2.743 117.834 120.570 0.013 0.000 2.530 113 I HA -0.136 4.034 4.170 -0.000 0.000 0.257 113 I C 1.527 177.643 176.117 -0.002 0.000 1.179 113 I CA 1.525 62.823 61.300 -0.002 0.000 1.440 113 I CB -0.439 37.549 38.000 -0.020 0.000 1.087 113 I HN 0.084 nan 8.210 nan 0.000 0.440 114 E N 1.304 121.502 120.200 -0.004 0.000 2.150 114 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 114 E C 2.200 178.804 176.600 0.006 0.000 0.985 114 E CA 0.668 57.066 56.400 -0.003 0.000 0.814 114 E CB -0.287 29.409 29.700 -0.008 0.000 0.752 114 E HN 0.540 nan 8.360 nan 0.000 0.466 115 R N 0.717 121.225 120.500 0.014 0.000 2.115 115 R HA -0.068 4.272 4.340 -0.000 0.000 0.230 115 R C 1.901 178.209 176.300 0.014 0.000 1.111 115 R CA 0.646 56.757 56.100 0.018 0.000 0.976 115 R CB -0.115 30.202 30.300 0.029 0.000 0.870 115 R HN 0.183 nan 8.270 nan 0.000 0.445 116 E N 0.950 121.157 120.200 0.013 0.000 2.106 116 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 116 E C 1.837 178.436 176.600 -0.003 0.000 0.984 116 E CA 1.045 57.450 56.400 0.009 0.000 0.806 116 E CB -0.021 29.692 29.700 0.022 0.000 0.750 116 E HN 0.340 nan 8.360 nan 0.000 0.458 117 K N 0.728 121.130 120.400 0.003 0.000 2.057 117 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 117 K C 2.287 178.893 176.600 0.010 0.000 1.050 117 K CA 1.071 57.362 56.287 0.006 0.000 0.935 117 K CB -0.091 32.413 32.500 0.007 0.000 0.715 117 K HN 0.084 nan 8.250 nan 0.000 0.439 118 Q N 1.141 120.948 119.800 0.011 0.000 2.061 118 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 118 Q C 2.193 178.205 176.000 0.020 0.000 0.984 118 Q CA 1.383 57.197 55.803 0.018 0.000 0.846 118 Q CB -0.109 28.639 28.738 0.016 0.000 0.902 118 Q HN 0.227 nan 8.270 nan 0.000 0.421 119 L N 0.404 121.628 121.223 0.002 0.000 2.079 119 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 119 L C 1.588 178.431 176.870 -0.046 0.000 1.081 119 L CA 1.679 56.510 54.840 -0.015 0.000 0.752 119 L CB -0.110 41.925 42.059 -0.040 0.000 0.896 119 L HN 0.308 nan 8.230 nan 0.000 0.433 120 L N -1.073 120.097 121.223 -0.089 0.000 2.653 120 L HA 0.115 4.455 4.340 -0.000 0.000 0.231 120 L C 1.886 178.822 176.870 0.109 0.000 1.153 120 L CA -0.126 54.605 54.840 -0.181 0.000 0.933 120 L CB -0.346 41.541 42.059 -0.285 0.000 1.175 120 L HN 0.273 nan 8.230 nan 0.000 0.473 121 E N 0.835 121.104 120.200 0.115 0.000 2.114 121 E HA -0.223 4.127 4.350 -0.000 0.000 0.199 121 E C 1.044 177.742 176.600 0.164 0.000 1.008 121 E CA 1.295 57.766 56.400 0.118 0.000 0.810 121 E CB 0.168 29.916 29.700 0.081 0.000 0.739 121 E HN 0.425 nan 8.360 nan 0.000 0.456 122 E N -0.289 120.052 120.200 0.235 0.000 2.445 122 E HA 0.048 4.398 4.350 -0.000 0.000 0.189 122 E C -0.457 176.207 176.600 0.106 0.000 1.069 122 E CA 0.205 56.688 56.400 0.139 0.000 0.871 122 E CB -0.146 29.590 29.700 0.061 0.000 0.991 122 E HN 0.195 nan 8.360 nan 0.000 0.481 123 F N 1.956 121.909 119.950 0.004 0.000 2.415 123 F HA 0.168 4.695 4.527 -0.000 0.000 0.348 123 F C 1.264 177.071 175.800 0.012 0.000 1.119 123 F CA -0.948 57.054 58.000 0.003 0.000 1.069 123 F CB 1.163 40.163 39.000 -0.001 0.000 1.124 123 F HN -0.277 nan 8.300 nan 0.000 0.472 124 E N 2.434 122.703 120.200 0.116 0.000 2.410 124 E HA 0.005 4.355 4.350 -0.000 0.000 0.255 124 E C 0.921 177.598 176.600 0.129 0.000 1.194 124 E CA -0.057 56.398 56.400 0.091 0.000 0.955 124 E CB 0.536 30.259 29.700 0.039 0.000 0.988 124 E HN 0.584 nan 8.360 nan 0.000 0.461 125 E N 0.768 121.026 120.200 0.096 0.000 2.085 125 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 125 E C 1.740 178.403 176.600 0.105 0.000 0.994 125 E CA 1.472 57.932 56.400 0.100 0.000 0.801 125 E CB -0.345 29.396 29.700 0.070 0.000 0.743 125 E HN 0.562 nan 8.360 nan 0.000 0.453 126 A N 1.364 124.232 122.820 0.080 0.000 1.972 126 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 126 A C 2.032 179.669 177.584 0.089 0.000 1.169 126 A CA 1.504 53.583 52.037 0.070 0.000 0.635 126 A CB -0.380 18.646 19.000 0.043 0.000 0.810 126 A HN 0.236 nan 8.150 nan 0.000 0.446 127 E N -0.154 120.110 120.200 0.107 0.000 2.072 127 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 127 E C 1.995 178.745 176.600 0.250 0.000 0.982 127 E CA 1.067 57.553 56.400 0.142 0.000 0.803 127 E CB -0.138 29.611 29.700 0.081 0.000 0.755 127 E HN 0.559 nan 8.360 nan 0.000 0.453 128 K N 0.884 121.446 120.400 0.270 0.000 2.032 128 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 128 K C 1.782 178.507 176.600 0.209 0.000 1.048 128 K CA 1.559 57.960 56.287 0.189 0.000 0.927 128 K CB -0.094 32.533 32.500 0.212 0.000 0.712 128 K HN 0.063 nan 8.250 nan 0.000 0.441 129 D N 0.666 121.185 120.400 0.198 0.000 2.104 129 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 129 D C 2.120 178.508 176.300 0.147 0.000 0.994 129 D CA 1.105 55.217 54.000 0.187 0.000 0.830 129 D CB -0.164 40.708 40.800 0.120 0.000 0.959 129 D HN 0.118 nan 8.370 nan 0.000 0.452 130 Q N 0.050 119.910 119.800 0.100 0.000 2.096 130 Q HA -0.121 4.219 4.340 -0.000 0.000 0.204 130 Q C 2.374 178.395 176.000 0.034 0.000 0.982 130 Q CA 0.490 56.332 55.803 0.065 0.000 0.850 130 Q CB -0.650 28.119 28.738 0.052 0.000 0.901 130 Q HN 0.296 nan 8.270 nan 0.000 0.422 131 L N -0.069 121.147 121.223 -0.011 0.000 2.012 131 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 131 L C 2.018 178.748 176.870 -0.234 0.000 1.073 131 L CA 1.806 56.547 54.840 -0.165 0.000 0.748 131 L CB -0.734 41.115 42.059 -0.349 0.000 0.891 131 L HN 0.047 nan 8.230 nan 0.000 0.431 132 F N -0.681 119.283 119.950 0.023 0.000 2.259 132 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 132 F C 2.311 178.120 175.800 0.014 0.000 1.088 132 F CA 1.099 59.105 58.000 0.010 0.000 1.358 132 F CB -0.608 38.392 39.000 0.001 0.000 1.040 132 F HN 0.033 nan 8.300 nan 0.000 0.505 133 I N -0.306 120.364 120.570 0.167 0.000 2.179 133 I HA -0.317 3.853 4.170 -0.000 0.000 0.242 133 I C 2.236 178.393 176.117 0.066 0.000 1.088 133 I CA 1.358 62.719 61.300 0.101 0.000 1.357 133 I CB -0.443 37.602 38.000 0.075 0.000 1.051 133 I HN 0.105 nan 8.210 nan 0.000 0.409 134 L N -0.177 121.071 121.223 0.042 0.000 2.109 134 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 134 L C 2.473 179.355 176.870 0.020 0.000 1.086 134 L CA 1.070 55.922 54.840 0.020 0.000 0.760 134 L CB -0.465 41.596 42.059 0.004 0.000 0.910 134 L HN 0.266 nan 8.230 nan 0.000 0.437 135 L N 0.006 121.243 121.223 0.024 0.000 2.083 135 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 135 L C 2.718 179.623 176.870 0.058 0.000 1.083 135 L CA 1.287 56.148 54.840 0.035 0.000 0.752 135 L CB -0.450 41.638 42.059 0.048 0.000 0.899 135 L HN 0.272 nan 8.230 nan 0.000 0.433 136 K N 0.747 121.195 120.400 0.080 0.000 2.057 136 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 136 K C 2.110 178.733 176.600 0.038 0.000 1.049 136 K CA 1.406 57.732 56.287 0.064 0.000 0.931 136 K CB 0.078 32.620 32.500 0.070 0.000 0.714 136 K HN 0.181 nan 8.250 nan 0.000 0.440 137 K N 0.575 120.994 120.400 0.032 0.000 2.063 137 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 137 K C 2.164 178.771 176.600 0.012 0.000 1.048 137 K CA 1.603 57.901 56.287 0.019 0.000 0.928 137 K CB -0.177 32.332 32.500 0.015 0.000 0.713 137 K HN 0.156 nan 8.250 nan 0.000 0.442 138 L N 0.527 121.757 121.223 0.011 0.000 2.017 138 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 138 L C 2.561 179.433 176.870 0.004 0.000 1.073 138 L CA 1.317 56.158 54.840 0.002 0.000 0.745 138 L CB -0.361 41.697 42.059 -0.002 0.000 0.894 138 L HN 0.146 nan 8.230 nan 0.000 0.432 139 R N -0.200 120.308 120.500 0.014 0.000 2.096 139 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 139 R C 2.126 178.431 176.300 0.007 0.000 1.127 139 R CA 1.307 57.414 56.100 0.012 0.000 0.968 139 R CB -0.454 29.860 30.300 0.023 0.000 0.861 139 R HN 0.411 nan 8.270 nan 0.000 0.440 140 N N 1.011 119.717 118.700 0.010 0.000 2.104 140 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 140 N C 1.645 177.156 175.510 0.001 0.000 1.024 140 N CA 1.284 54.338 53.050 0.007 0.000 0.853 140 N CB -0.170 38.322 38.487 0.009 0.000 1.008 140 N HN 0.034 nan 8.380 nan 0.000 0.424 141 K N 1.050 121.450 120.400 -0.000 0.000 2.103 141 K HA 0.072 4.392 4.320 -0.000 0.000 0.204 141 K C 1.785 178.381 176.600 -0.007 0.000 1.052 141 K CA 0.573 56.857 56.287 -0.005 0.000 0.945 141 K CB -0.483 32.013 32.500 -0.007 0.000 0.722 141 K HN -0.078 nan 8.250 nan 0.000 0.443 142 V N 1.833 121.742 119.914 -0.008 0.000 2.392 142 V HA -0.257 3.863 4.120 -0.000 0.000 0.249 142 V C 1.519 177.606 176.094 -0.010 0.000 1.059 142 V CA 2.211 64.504 62.300 -0.011 0.000 1.051 142 V CB -0.591 31.225 31.823 -0.012 0.000 0.658 142 V HN 0.374 nan 8.190 nan 0.000 0.455 143 D N -0.415 119.980 120.400 -0.008 0.000 2.182 143 D HA -0.114 4.526 4.640 -0.000 0.000 0.201 143 D C 1.410 177.706 176.300 -0.008 0.000 0.986 143 D CA 0.898 54.893 54.000 -0.008 0.000 0.847 143 D CB -0.063 40.733 40.800 -0.006 0.000 0.942 143 D HN 0.600 nan 8.370 nan 0.000 0.467 144 Q N 0.000 119.796 119.800 -0.007 0.000 2.315 144 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 144 Q CA 0.000 55.800 55.803 -0.006 0.000 1.022 144 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 144 Q HN 0.000 nan 8.270 nan 0.000 0.481