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 2v4a_1_D DATA FIRST_RESID 29 DATA SEQUENCE VGFGEXXXEW RGEVVHLSWS PRAFLLKNFL SDEECDYIVE KARPKXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXSTGT WFAKGEDSVI SKIEKRVAQV TXIPLENHEG DATA SEQUENCE LQVLHYHXXX XYEPHYDYFH DPXNAGPEHG GQRVVTXLXY LTTVEEGGET DATA SEQUENCE VLPNAEQKVT GDGWSECAKR GLAVKPIKGD ALXFYSLKPD GSNDPASLHG DATA SEQUENCE SCPTLKGDKW SATKWIHVAP I 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 29 V HA 0.000 nan 4.120 nan 0.000 0.244 29 V C 0.000 175.998 176.094 -0.160 0.000 1.182 29 V CA 0.000 62.226 62.300 -0.124 0.000 1.235 29 V CB 0.000 31.778 31.823 -0.075 0.000 1.184 30 G N 2.136 110.786 108.800 -0.250 0.000 2.527 30 G HA2 -0.196 3.785 3.960 0.034 0.000 0.268 30 G HA3 -0.196 3.785 3.960 0.034 0.000 0.268 30 G C -0.255 174.273 174.900 -0.619 0.000 1.175 30 G CA 1.110 46.014 45.100 -0.326 0.000 0.962 30 G HN 1.816 nan 8.290 nan 0.000 0.560 31 F N 2.151 122.091 119.950 -0.016 0.000 2.856 31 F HA 0.489 5.030 4.527 0.023 0.000 0.338 31 F C 1.908 177.700 175.800 -0.013 0.000 1.100 31 F CA 1.246 59.238 58.000 -0.013 0.000 1.150 31 F CB 0.613 39.620 39.000 0.012 0.000 1.101 31 F HN 1.581 nan 8.300 nan 0.000 0.548 32 G N 0.996 109.864 108.800 0.114 0.000 2.594 32 G HA2 -0.251 3.730 3.960 0.034 0.000 0.297 32 G HA3 -0.251 3.730 3.960 0.034 0.000 0.297 32 G C 0.194 175.146 174.900 0.087 0.000 1.273 32 G CA -0.032 45.110 45.100 0.070 0.000 0.974 32 G HN 0.146 nan 8.290 nan 0.000 0.552 38 W N 3.901 125.185 121.300 -0.025 0.000 2.238 38 W HA 0.275 4.955 4.660 0.032 0.000 0.321 38 W C 0.183 176.708 176.519 0.011 0.000 1.293 38 W CA -0.023 57.303 57.345 -0.032 0.000 1.204 38 W CB 0.588 30.007 29.460 -0.068 0.000 1.167 38 W HN 0.434 nan 8.180 nan 0.000 0.553 39 R N 4.579 124.505 120.500 -0.957 0.000 2.668 39 R HA 0.212 4.573 4.340 0.034 0.000 0.435 39 R C 0.647 176.307 176.300 -1.067 0.000 1.059 39 R CA -0.217 55.382 56.100 -0.834 0.000 1.073 39 R CB 0.464 30.532 30.300 -0.386 0.000 1.401 39 R HN 0.665 nan 8.270 nan 0.000 0.590 40 G N 0.455 108.018 108.800 -2.062 0.000 2.535 40 G HA2 0.029 4.010 3.960 0.034 0.000 0.282 40 G HA3 0.029 4.010 3.960 0.034 0.000 0.282 40 G C -0.600 174.032 174.900 -0.446 0.000 1.350 40 G CA -0.372 44.170 45.100 -0.930 0.000 1.039 40 G HN 0.176 nan 8.290 nan 0.000 0.509 41 E N -1.180 119.024 120.200 0.008 0.000 2.313 41 E HA 0.356 4.727 4.350 0.034 0.000 0.276 41 E C -0.869 175.872 176.600 0.235 0.000 1.031 41 E CA -0.400 56.052 56.400 0.086 0.000 0.857 41 E CB 1.048 30.807 29.700 0.099 0.000 1.040 41 E HN 0.048 nan 8.360 nan 0.000 0.408 42 V N 5.301 125.324 119.914 0.182 0.000 2.384 42 V HA 0.253 4.393 4.120 0.034 0.000 0.287 42 V C -0.379 175.850 176.094 0.224 0.000 1.020 42 V CA -0.785 61.659 62.300 0.239 0.000 0.850 42 V CB 1.609 33.536 31.823 0.174 0.000 0.987 42 V HN 0.473 nan 8.190 nan 0.000 0.436 43 V N 4.267 124.331 119.914 0.249 0.000 2.384 43 V HA 0.342 4.482 4.120 0.034 0.000 0.287 43 V C 0.153 176.393 176.094 0.243 0.000 1.020 43 V CA -0.698 61.724 62.300 0.203 0.000 0.850 43 V CB 1.369 33.272 31.823 0.133 0.000 0.987 43 V HN 0.893 nan 8.190 nan 0.000 0.436 44 H N 4.936 124.060 119.070 0.090 0.000 2.819 44 H HA 0.268 4.844 4.556 0.034 0.000 0.303 44 H C 0.174 175.363 175.328 -0.233 0.000 1.058 44 H CA -0.171 55.785 56.048 -0.154 0.000 1.471 44 H CB 1.087 30.715 29.762 -0.223 0.000 1.480 44 H HN 0.631 nan 8.280 nan 0.000 0.517 45 L N 3.147 123.973 121.223 -0.661 0.000 2.316 45 L HA 0.106 4.466 4.340 0.034 0.000 0.207 45 L C 0.681 177.168 176.870 -0.638 0.000 1.070 45 L CA 0.329 54.876 54.840 -0.487 0.000 0.820 45 L CB 0.325 42.210 42.059 -0.291 0.000 0.992 45 L HN 0.407 nan 8.230 nan 0.000 0.466 46 S N -2.843 112.266 115.700 -0.985 0.000 2.565 46 S HA 0.218 4.709 4.470 0.034 0.000 0.274 46 S C -1.291 172.942 174.600 -0.613 0.000 1.144 46 S CA -0.714 57.101 58.200 -0.641 0.000 0.849 46 S CB 0.625 63.633 63.200 -0.319 0.000 1.103 46 S HN 0.224 nan 8.310 nan 0.000 0.455 47 W N 1.830 123.060 121.300 -0.117 0.000 2.872 47 W HA 0.385 5.063 4.660 0.031 0.000 0.266 47 W C 1.024 177.546 176.519 0.004 0.000 1.276 47 W CA -0.159 57.200 57.345 0.023 0.000 1.471 47 W CB 0.601 30.097 29.460 0.059 0.000 1.071 47 W HN 0.545 nan 8.180 nan 0.000 0.619 48 S N 1.485 117.292 115.700 0.178 0.000 2.524 48 S HA 0.294 4.784 4.470 0.034 0.000 0.227 48 S C -2.528 172.088 174.600 0.028 0.000 1.304 48 S CA -1.641 56.627 58.200 0.112 0.000 1.185 48 S CB 0.471 63.730 63.200 0.099 0.000 1.104 48 S HN -0.270 nan 8.310 nan 0.000 0.475 49 P HA 0.223 nan 4.420 nan 0.000 0.276 49 P C -0.682 176.675 177.300 0.094 0.000 1.252 49 P CA -0.671 62.484 63.100 0.091 0.000 0.802 49 P CB 0.576 32.319 31.700 0.072 0.000 1.035 50 R N 0.936 121.562 120.500 0.210 0.000 2.343 50 R HA 0.458 4.818 4.340 0.034 0.000 0.326 50 R C -0.724 175.662 176.300 0.144 0.000 1.055 50 R CA 0.022 56.228 56.100 0.177 0.000 0.961 50 R CB -0.592 29.889 30.300 0.303 0.000 0.978 50 R HN 0.588 nan 8.270 nan 0.000 0.443 51 A N 5.007 127.683 122.820 -0.239 0.000 2.486 51 A HA 0.664 5.005 4.320 0.034 0.000 0.300 51 A C -1.629 175.646 177.584 -0.514 0.000 1.048 51 A CA -0.655 51.273 52.037 -0.182 0.000 0.696 51 A CB 1.073 19.998 19.000 -0.125 0.000 1.278 51 A HN 0.608 nan 8.150 nan 0.000 0.405 52 F N 0.911 120.909 119.950 0.080 0.000 2.565 52 F HA 0.605 5.152 4.527 0.033 0.000 0.313 52 F C -0.354 175.473 175.800 0.045 0.000 1.091 52 F CA -0.759 57.282 58.000 0.069 0.000 0.915 52 F CB 2.196 41.256 39.000 0.099 0.000 1.208 52 F HN 0.456 nan 8.300 nan 0.000 0.453 53 L N 4.206 125.562 121.223 0.221 0.000 2.275 53 L HA 0.564 4.925 4.340 0.034 0.000 0.288 53 L C -1.065 175.929 176.870 0.207 0.000 1.046 53 L CA -0.355 54.590 54.840 0.176 0.000 0.805 53 L CB 0.819 42.966 42.059 0.146 0.000 1.193 53 L HN 0.481 nan 8.230 nan 0.000 0.426 54 L N 6.098 127.410 121.223 0.148 0.000 2.276 54 L HA 0.461 4.822 4.340 0.034 0.000 0.286 54 L C -0.091 176.935 176.870 0.259 0.000 1.024 54 L CA -0.758 54.206 54.840 0.207 0.000 0.826 54 L CB 0.786 42.766 42.059 -0.131 0.000 1.211 54 L HN 0.462 nan 8.230 nan 0.000 0.422 55 K N 2.523 123.158 120.400 0.390 0.000 2.249 55 K HA 0.117 4.457 4.320 0.034 0.000 0.280 55 K C 0.432 177.285 176.600 0.422 0.000 1.033 55 K CA -0.474 56.006 56.287 0.322 0.000 0.946 55 K CB 0.831 33.480 32.500 0.248 0.000 1.005 55 K HN 0.500 nan 8.250 nan 0.000 0.469 56 N N 1.682 120.556 118.700 0.291 0.000 2.727 56 N HA -0.242 4.519 4.740 0.034 0.000 0.249 56 N C 0.214 175.911 175.510 0.312 0.000 1.048 56 N CA 0.267 53.484 53.050 0.279 0.000 0.714 56 N CB -1.271 37.376 38.487 0.267 0.000 0.959 56 N HN 0.628 nan 8.380 nan 0.000 0.544 57 F N 0.097 119.997 119.950 -0.083 0.000 2.113 57 F HA 0.166 4.713 4.527 0.033 0.000 0.297 57 F C 0.972 176.538 175.800 -0.391 0.000 1.103 57 F CA 1.138 58.760 58.000 -0.630 0.000 1.248 57 F CB 0.160 38.767 39.000 -0.654 0.000 0.999 57 F HN 0.192 nan 8.300 nan 0.000 0.475 58 L N 0.380 121.504 121.223 -0.166 0.000 2.334 58 L HA 0.330 4.690 4.340 0.034 0.000 0.272 58 L C 0.574 177.416 176.870 -0.047 0.000 1.020 58 L CA -0.987 53.754 54.840 -0.165 0.000 0.812 58 L CB 1.474 43.505 42.059 -0.047 0.000 1.264 58 L HN 0.023 nan 8.230 nan 0.000 0.439 59 S N -0.697 114.974 115.700 -0.049 0.000 2.624 59 S HA 0.106 4.597 4.470 0.034 0.000 0.263 59 S C 0.457 175.062 174.600 0.007 0.000 1.287 59 S CA -0.629 57.568 58.200 -0.005 0.000 0.990 59 S CB 1.192 64.383 63.200 -0.015 0.000 0.950 59 S HN 0.597 nan 8.310 nan 0.000 0.561 60 D N 1.084 121.494 120.400 0.016 0.000 2.117 60 D HA -0.062 4.598 4.640 0.034 0.000 0.197 60 D C 1.825 178.132 176.300 0.012 0.000 0.987 60 D CA 1.524 55.534 54.000 0.016 0.000 0.829 60 D CB -0.459 40.350 40.800 0.015 0.000 0.961 60 D HN 0.744 nan 8.370 nan 0.000 0.460 61 E N 0.939 121.144 120.200 0.008 0.000 2.070 61 E HA -0.180 4.190 4.350 0.034 0.000 0.197 61 E C 2.027 178.651 176.600 0.039 0.000 1.004 61 E CA 1.086 57.495 56.400 0.015 0.000 0.805 61 E CB -0.122 29.575 29.700 -0.006 0.000 0.744 61 E HN 0.410 nan 8.360 nan 0.000 0.451 62 E N -0.264 119.942 120.200 0.010 0.000 2.077 62 E HA -0.186 4.184 4.350 0.034 0.000 0.193 62 E C 2.140 178.789 176.600 0.083 0.000 0.989 62 E CA 1.183 57.598 56.400 0.026 0.000 0.800 62 E CB -0.169 29.512 29.700 -0.032 0.000 0.746 62 E HN 0.292 nan 8.360 nan 0.000 0.452 63 C N 1.338 120.664 119.300 0.044 0.000 2.413 63 C HA -0.142 4.338 4.460 0.034 0.000 0.277 63 C C 2.214 177.202 174.990 -0.004 0.000 1.228 63 C CA 0.811 59.848 59.018 0.030 0.000 1.731 63 C CB -0.773 26.980 27.740 0.022 0.000 2.042 63 C HN 0.468 nan 8.230 nan 0.000 0.468 64 D N -0.830 119.564 120.400 -0.011 0.000 2.144 64 D HA -0.141 4.519 4.640 0.034 0.000 0.199 64 D C 1.690 177.966 176.300 -0.039 0.000 0.984 64 D CA 1.214 55.176 54.000 -0.062 0.000 0.834 64 D CB -0.559 40.217 40.800 -0.040 0.000 0.955 64 D HN 0.669 nan 8.370 nan 0.000 0.465 65 Y N 1.155 121.415 120.300 -0.065 0.000 2.145 65 Y HA -0.164 4.406 4.550 0.034 0.000 0.286 65 Y C 2.198 178.088 175.900 -0.017 0.000 1.145 65 Y CA 1.286 59.358 58.100 -0.046 0.000 1.148 65 Y CB -0.292 38.150 38.460 -0.031 0.000 0.981 65 Y HN -0.119 nan 8.280 nan 0.000 0.507 66 I N -1.160 119.500 120.570 0.151 0.000 2.142 66 I HA -0.331 3.859 4.170 0.034 0.000 0.240 66 I C 2.303 178.443 176.117 0.037 0.000 1.078 66 I CA 1.385 62.799 61.300 0.189 0.000 1.343 66 I CB -0.699 37.437 38.000 0.226 0.000 1.046 66 I HN 0.056 nan 8.210 nan 0.000 0.405 67 V N 0.634 120.458 119.914 -0.151 0.000 2.282 67 V HA -0.292 3.848 4.120 0.034 0.000 0.249 67 V C 2.511 178.373 176.094 -0.386 0.000 1.057 67 V CA 1.902 63.923 62.300 -0.466 0.000 1.032 67 V CB -0.641 30.651 31.823 -0.886 0.000 0.645 67 V HN 0.424 nan 8.190 nan 0.000 0.447 68 E N -0.235 119.780 120.200 -0.309 0.000 2.204 68 E HA -0.205 4.166 4.350 0.034 0.000 0.194 68 E C 2.162 178.624 176.600 -0.230 0.000 0.989 68 E CA 1.021 57.265 56.400 -0.260 0.000 0.824 68 E CB -0.225 29.326 29.700 -0.248 0.000 0.756 68 E HN 0.596 nan 8.360 nan 0.000 0.477 69 K N 0.473 120.710 120.400 -0.272 0.000 2.103 69 K HA 0.001 4.342 4.320 0.034 0.000 0.204 69 K C 2.020 178.633 176.600 0.021 0.000 1.052 69 K CA 0.899 57.037 56.287 -0.249 0.000 0.945 69 K CB 0.057 32.284 32.500 -0.455 0.000 0.722 69 K HN 0.043 nan 8.250 nan 0.000 0.443 70 A N 1.553 124.499 122.820 0.211 0.000 1.873 70 A HA -0.142 4.199 4.320 0.034 0.000 0.215 70 A C 1.998 179.721 177.584 0.232 0.000 1.186 70 A CA 1.196 53.432 52.037 0.331 0.000 0.616 70 A CB -0.486 18.733 19.000 0.365 0.000 0.823 70 A HN 0.290 nan 8.150 nan 0.000 0.442 71 R N -0.202 120.394 120.500 0.161 0.000 2.168 71 R HA -0.198 4.163 4.340 0.034 0.000 0.242 71 R C -0.360 176.022 176.300 0.135 0.000 1.123 71 R CA 2.254 58.459 56.100 0.174 0.000 0.928 71 R CB -1.798 28.538 30.300 0.059 0.000 0.873 71 R HN 0.532 nan 8.270 nan 0.000 0.434 72 P HA -0.060 nan 4.420 nan 0.000 0.221 72 P C -0.061 177.285 177.300 0.077 0.000 1.150 72 P CA 1.021 64.156 63.100 0.059 0.000 0.800 72 P CB 0.150 31.862 31.700 0.020 0.000 0.787 96 T N 2.716 117.120 114.554 -0.250 0.000 2.837 96 T HA 0.761 5.132 4.350 0.034 0.000 0.285 96 T C 0.529 175.120 174.700 -0.181 0.000 0.984 96 T CA -0.172 61.883 62.100 -0.076 0.000 1.049 96 T CB 1.296 70.214 68.868 0.084 0.000 0.947 96 T HN 1.164 nan 8.240 nan 0.000 0.472 97 G N 0.616 109.359 108.800 -0.095 0.000 2.533 97 G HA2 0.679 4.660 3.960 0.034 0.000 0.304 97 G HA3 0.679 4.660 3.960 0.034 0.000 0.304 97 G C -1.096 173.783 174.900 -0.034 0.000 1.263 97 G CA -0.553 44.471 45.100 -0.127 0.000 0.964 97 G HN 0.750 nan 8.290 nan 0.000 0.479 98 T N -0.726 113.769 114.554 -0.099 0.000 2.843 98 T HA 0.613 4.983 4.350 0.034 0.000 0.302 98 T C -2.007 172.632 174.700 -0.102 0.000 1.232 98 T CA -0.496 61.627 62.100 0.037 0.000 1.009 98 T CB 1.176 70.121 68.868 0.128 0.000 1.254 98 T HN 0.435 nan 8.240 nan 0.000 0.504 99 W N 2.185 123.515 121.300 0.051 0.000 2.702 99 W HA 0.710 5.390 4.660 0.032 0.000 0.331 99 W C -0.940 175.730 176.519 0.251 0.000 1.049 99 W CA -0.793 56.583 57.345 0.051 0.000 1.230 99 W CB 1.157 30.671 29.460 0.089 0.000 1.408 99 W HN 0.405 nan 8.180 nan 0.000 0.492 100 F N 2.014 122.129 119.950 0.275 0.000 2.377 100 F HA 0.652 5.199 4.527 0.033 0.000 0.328 100 F C 0.879 176.806 175.800 0.211 0.000 1.094 100 F CA -2.208 55.908 58.000 0.192 0.000 1.093 100 F CB 0.113 39.191 39.000 0.130 0.000 1.214 100 F HN 0.363 nan 8.300 nan 0.000 0.518 101 A N 2.107 125.125 122.820 0.331 0.000 2.386 101 A HA 0.262 4.603 4.320 0.034 0.000 0.248 101 A C 0.249 177.954 177.584 0.201 0.000 1.082 101 A CA -0.648 51.517 52.037 0.213 0.000 0.789 101 A CB 0.002 19.077 19.000 0.125 0.000 1.025 101 A HN 0.756 nan 8.150 nan 0.000 0.490 102 K N 0.930 121.425 120.400 0.158 0.000 2.447 102 K HA 0.321 4.662 4.320 0.034 0.000 0.281 102 K C 1.060 177.708 176.600 0.080 0.000 1.031 102 K CA 1.248 57.610 56.287 0.125 0.000 1.019 102 K CB -0.191 32.366 32.500 0.094 0.000 0.918 102 K HN 1.649 nan 8.250 nan 0.000 0.476 103 G N 3.143 111.987 108.800 0.073 0.000 2.221 103 G HA2 -0.301 3.680 3.960 0.034 0.000 0.265 103 G HA3 -0.301 3.680 3.960 0.034 0.000 0.265 103 G C 0.550 175.470 174.900 0.034 0.000 1.041 103 G CA 0.588 45.711 45.100 0.039 0.000 0.807 103 G HN 0.870 nan 8.290 nan 0.000 0.502 104 E N -0.695 119.535 120.200 0.050 0.000 2.077 104 E HA -0.060 4.311 4.350 0.034 0.000 0.193 104 E C 0.560 177.154 176.600 -0.009 0.000 0.989 104 E CA 1.317 57.725 56.400 0.014 0.000 0.800 104 E CB 0.129 29.821 29.700 -0.013 0.000 0.746 104 E HN 0.542 nan 8.360 nan 0.000 0.452 105 D N -1.880 118.520 120.400 -0.000 0.000 2.419 105 D HA 0.060 4.721 4.640 0.034 0.000 0.234 105 D C 0.636 176.927 176.300 -0.015 0.000 1.014 105 D CA 0.110 54.111 54.000 0.001 0.000 0.919 105 D CB 1.887 42.713 40.800 0.043 0.000 1.366 105 D HN -0.006 nan 8.370 nan 0.000 0.490 106 S N -0.539 115.139 115.700 -0.038 0.000 2.399 106 S HA -0.135 4.355 4.470 0.034 0.000 0.231 106 S C 1.778 176.322 174.600 -0.094 0.000 1.022 106 S CA 0.973 59.138 58.200 -0.058 0.000 0.983 106 S CB -0.349 62.814 63.200 -0.062 0.000 0.803 106 S HN 0.315 nan 8.310 nan 0.000 0.480 107 V N 2.201 122.018 119.914 -0.161 0.000 2.323 107 V HA -0.074 4.066 4.120 0.034 0.000 0.244 107 V C 2.554 178.586 176.094 -0.103 0.000 1.041 107 V CA 1.291 63.439 62.300 -0.252 0.000 1.025 107 V CB -0.702 30.699 31.823 -0.704 0.000 0.656 107 V HN 0.436 nan 8.190 nan 0.000 0.451 108 I N 0.510 121.081 120.570 0.001 0.000 2.286 108 I HA -0.170 4.021 4.170 0.034 0.000 0.248 108 I C 2.550 178.695 176.117 0.048 0.000 1.115 108 I CA 1.554 62.909 61.300 0.091 0.000 1.392 108 I CB -1.494 36.605 38.000 0.164 0.000 1.065 108 I HN 0.289 nan 8.210 nan 0.000 0.418 109 S N 0.561 116.269 115.700 0.013 0.000 2.368 109 S HA -0.196 4.294 4.470 0.034 0.000 0.224 109 S C 2.012 176.604 174.600 -0.013 0.000 1.029 109 S CA 1.230 59.430 58.200 0.001 0.000 0.988 109 S CB -0.186 63.008 63.200 -0.010 0.000 0.838 109 S HN 0.389 nan 8.310 nan 0.000 0.462 110 K N 1.080 121.460 120.400 -0.032 0.000 2.044 110 K HA -0.079 4.262 4.320 0.034 0.000 0.210 110 K C 1.927 178.501 176.600 -0.043 0.000 1.049 110 K CA 1.431 57.692 56.287 -0.042 0.000 0.927 110 K CB -0.293 32.166 32.500 -0.069 0.000 0.713 110 K HN 0.301 nan 8.250 nan 0.000 0.443 111 I N 0.847 121.390 120.570 -0.044 0.000 2.252 111 I HA -0.250 3.941 4.170 0.034 0.000 0.245 111 I C 2.094 178.226 176.117 0.024 0.000 1.102 111 I CA 1.335 62.606 61.300 -0.048 0.000 1.385 111 I CB -0.234 37.754 38.000 -0.020 0.000 1.064 111 I HN 0.280 nan 8.210 nan 0.000 0.414 112 E N 0.979 121.203 120.200 0.040 0.000 2.077 112 E HA -0.242 4.128 4.350 0.034 0.000 0.193 112 E C 2.142 178.753 176.600 0.018 0.000 0.989 112 E CA 1.151 57.580 56.400 0.049 0.000 0.800 112 E CB -0.054 29.664 29.700 0.030 0.000 0.746 112 E HN 0.442 nan 8.360 nan 0.000 0.452 113 K N 0.564 120.968 120.400 0.006 0.000 2.097 113 K HA -0.160 4.180 4.320 0.034 0.000 0.206 113 K C 2.250 178.911 176.600 0.101 0.000 1.049 113 K CA 0.930 57.236 56.287 0.031 0.000 0.933 113 K CB -0.118 32.398 32.500 0.026 0.000 0.717 113 K HN -0.019 nan 8.250 nan 0.000 0.442 114 R N 0.858 121.405 120.500 0.078 0.000 2.081 114 R HA -0.127 4.233 4.340 0.034 0.000 0.235 114 R C 2.121 178.593 176.300 0.288 0.000 1.131 114 R CA 1.210 57.377 56.100 0.111 0.000 0.960 114 R CB -0.155 30.073 30.300 -0.121 0.000 0.856 114 R HN -0.011 nan 8.270 nan 0.000 0.436 115 V N 0.923 121.031 119.914 0.323 0.000 2.295 115 V HA -0.248 3.893 4.120 0.034 0.000 0.246 115 V C 2.477 178.756 176.094 0.308 0.000 1.049 115 V CA 1.964 64.457 62.300 0.321 0.000 1.024 115 V CB -0.801 31.168 31.823 0.243 0.000 0.648 115 V HN 0.540 nan 8.190 nan 0.000 0.447 116 A N -0.832 122.170 122.820 0.303 0.000 1.908 116 A HA -0.323 4.017 4.320 0.034 0.000 0.218 116 A C 2.181 180.050 177.584 0.474 0.000 1.181 116 A CA 2.218 54.447 52.037 0.321 0.000 0.627 116 A CB -0.527 18.451 19.000 -0.037 0.000 0.818 116 A HN 0.651 nan 8.150 nan 0.000 0.445 117 Q N -1.108 118.922 119.800 0.383 0.000 2.050 117 Q HA -0.103 4.258 4.340 0.034 0.000 0.202 117 Q C 2.190 178.318 176.000 0.213 0.000 0.980 117 Q CA 1.541 57.515 55.803 0.285 0.000 0.840 117 Q CB -0.404 28.459 28.738 0.209 0.000 0.898 117 Q HN 0.497 nan 8.270 nan 0.000 0.424 118 V N 1.320 121.381 119.914 0.246 0.000 2.453 118 V HA -0.127 4.013 4.120 0.034 0.000 0.247 118 V C 1.474 177.634 176.094 0.110 0.000 1.048 118 V CA 1.671 64.094 62.300 0.204 0.000 1.049 118 V CB -0.341 31.647 31.823 0.276 0.000 0.672 118 V HN 0.567 nan 8.190 nan 0.000 0.457 122 P HA 0.233 nan 4.420 nan 0.000 0.274 122 P C 0.833 177.913 177.300 -0.368 0.000 1.237 122 P CA -0.276 62.363 63.100 -0.768 0.000 0.793 122 P CB 1.296 32.616 31.700 -0.633 0.000 0.977 123 L N 0.849 121.713 121.223 -0.599 0.000 2.081 123 L HA -0.233 4.127 4.340 0.034 0.000 0.212 123 L C 2.526 179.262 176.870 -0.223 0.000 1.080 123 L CA 1.831 56.316 54.840 -0.592 0.000 0.754 123 L CB -0.908 40.897 42.059 -0.424 0.000 0.893 123 L HN 0.515 nan 8.230 nan 0.000 0.433 124 E N -0.160 119.956 120.200 -0.141 0.000 2.265 124 E HA -0.231 4.140 4.350 0.034 0.000 0.196 124 E C 1.094 177.707 176.600 0.021 0.000 0.996 124 E CA 1.382 57.751 56.400 -0.053 0.000 0.832 124 E CB -0.564 29.099 29.700 -0.061 0.000 0.756 124 E HN 0.521 nan 8.360 nan 0.000 0.491 125 N N 0.299 119.062 118.700 0.105 0.000 2.467 125 N HA 0.015 4.776 4.740 0.034 0.000 0.184 125 N C -0.179 175.494 175.510 0.271 0.000 1.106 125 N CA 0.294 53.447 53.050 0.171 0.000 0.892 125 N CB -0.054 38.540 38.487 0.178 0.000 0.969 125 N HN 0.395 nan 8.380 nan 0.000 0.454 126 H N 0.481 119.586 119.070 0.058 0.000 2.467 126 H HA 0.224 4.798 4.556 0.029 0.000 0.331 126 H C -0.012 175.403 175.328 0.145 0.000 1.120 126 H CA -0.515 55.600 56.048 0.112 0.000 1.270 126 H CB 1.340 31.139 29.762 0.060 0.000 1.466 126 H HN 0.121 nan 8.280 nan 0.000 0.504 127 E N 1.139 121.547 120.200 0.346 0.000 2.342 127 E HA 0.179 4.550 4.350 0.034 0.000 0.257 127 E C 0.613 177.423 176.600 0.351 0.000 1.150 127 E CA -0.774 55.827 56.400 0.335 0.000 0.926 127 E CB 0.781 30.768 29.700 0.478 0.000 1.074 127 E HN 0.655 nan 8.360 nan 0.000 0.449 128 G N 0.342 109.366 108.800 0.373 0.000 2.699 128 G HA2 0.153 4.133 3.960 0.034 0.000 0.246 128 G HA3 0.153 4.133 3.960 0.034 0.000 0.246 128 G C -0.561 174.592 174.900 0.423 0.000 1.219 128 G CA -0.514 44.824 45.100 0.396 0.000 0.866 128 G HN 0.241 nan 8.290 nan 0.000 0.572 129 L N -0.170 121.199 121.223 0.244 0.000 2.367 129 L HA 0.263 4.624 4.340 0.034 0.000 0.275 129 L C 0.566 177.246 176.870 -0.318 0.000 1.129 129 L CA 0.114 54.930 54.840 -0.041 0.000 0.839 129 L CB 1.224 43.242 42.059 -0.068 0.000 1.133 129 L HN 0.595 nan 8.230 nan 0.000 0.453 130 Q N 3.974 123.387 119.800 -0.645 0.000 2.325 130 Q HA 0.486 4.846 4.340 0.034 0.000 0.262 130 Q C -1.685 173.894 176.000 -0.702 0.000 0.968 130 Q CA -0.699 54.480 55.803 -1.040 0.000 0.877 130 Q CB 1.417 29.306 28.738 -1.415 0.000 1.253 130 Q HN 0.554 nan 8.270 nan 0.000 0.448 131 V N 6.069 125.603 119.914 -0.633 0.000 2.398 131 V HA 0.435 4.575 4.120 0.034 0.000 0.286 131 V C -0.227 175.686 176.094 -0.302 0.000 1.026 131 V CA -0.608 61.451 62.300 -0.402 0.000 0.868 131 V CB 1.419 33.016 31.823 -0.377 0.000 0.982 131 V HN 0.747 nan 8.190 nan 0.000 0.443 132 L N 4.524 125.591 121.223 -0.259 0.000 2.346 132 L HA 0.564 4.925 4.340 0.034 0.000 0.276 132 L C -0.263 176.360 176.870 -0.413 0.000 1.006 132 L CA -0.544 54.065 54.840 -0.386 0.000 0.817 132 L CB 1.752 43.486 42.059 -0.543 0.000 1.272 132 L HN 0.674 nan 8.230 nan 0.000 0.421 133 H N 2.853 121.425 119.070 -0.830 0.000 2.551 133 H HA 0.346 4.923 4.556 0.034 0.000 0.321 133 H C -1.329 173.368 175.328 -1.052 0.000 1.028 133 H CA -0.708 54.608 56.048 -1.220 0.000 1.215 133 H CB 0.918 29.635 29.762 -1.742 0.000 1.414 133 H HN 0.430 nan 8.280 nan 0.000 0.480 134 Y N 3.505 123.384 120.300 -0.701 0.000 2.304 134 Y HA 0.133 4.703 4.550 0.034 0.000 0.327 134 Y C 0.898 176.293 175.900 -0.841 0.000 1.209 134 Y CA -0.241 57.483 58.100 -0.626 0.000 1.299 134 Y CB 0.589 38.904 38.460 -0.242 0.000 1.249 134 Y HN 0.625 nan 8.280 nan 0.000 0.519 141 E N 8.454 128.130 120.200 -0.873 0.000 2.316 141 E HA 0.434 4.804 4.350 0.034 0.000 0.254 141 E C -3.003 172.974 176.600 -1.038 0.000 0.902 141 E CA -2.417 53.540 56.400 -0.738 0.000 0.801 141 E CB 1.987 31.500 29.700 -0.312 0.000 1.270 141 E HN 0.340 nan 8.360 nan 0.000 0.414 142 P HA 0.087 nan 4.420 nan 0.000 0.274 142 P C -0.828 176.120 177.300 -0.585 0.000 1.231 142 P CA -0.160 62.596 63.100 -0.574 0.000 0.790 142 P CB 0.662 32.244 31.700 -0.197 0.000 0.951 143 H N 1.461 120.425 119.070 -0.176 0.000 2.418 143 H HA 0.137 4.714 4.556 0.034 0.000 0.238 143 H C -0.612 174.757 175.328 0.068 0.000 1.403 143 H CA -0.435 55.564 56.048 -0.081 0.000 1.419 143 H CB -0.273 29.386 29.762 -0.172 0.000 1.463 143 H HN 0.434 nan 8.280 nan 0.000 0.515 144 Y N 2.367 122.710 120.300 0.071 0.000 2.436 144 Y HA 0.075 4.647 4.550 0.037 0.000 0.336 144 Y C 0.025 176.007 175.900 0.137 0.000 1.049 144 Y CA -0.658 57.515 58.100 0.121 0.000 1.294 144 Y CB 0.514 39.021 38.460 0.078 0.000 1.179 144 Y HN 0.345 nan 8.280 nan 0.000 0.520 145 D N 5.995 126.152 120.400 -0.405 0.000 2.456 145 D HA 0.055 4.715 4.640 0.034 0.000 0.219 145 D C -1.198 174.714 176.300 -0.647 0.000 1.126 145 D CA -0.304 53.449 54.000 -0.412 0.000 0.890 145 D CB -0.266 40.407 40.800 -0.211 0.000 1.025 145 D HN 0.451 nan 8.370 nan 0.000 0.511 146 Y N 4.379 124.268 120.300 -0.684 0.000 2.632 146 Y HA 0.053 4.626 4.550 0.038 0.000 0.329 146 Y C 0.542 176.397 175.900 -0.075 0.000 1.174 146 Y CA -0.394 57.522 58.100 -0.307 0.000 1.469 146 Y CB 0.252 38.763 38.460 0.084 0.000 1.242 146 Y HN 0.484 nan 8.280 nan 0.000 0.540 147 F N 4.908 124.656 119.950 -0.337 0.000 2.216 147 F HA -0.212 4.336 4.527 0.034 0.000 0.300 147 F C 1.705 177.074 175.800 -0.718 0.000 1.085 147 F CA 1.953 59.684 58.000 -0.448 0.000 1.326 147 F CB 0.062 38.878 39.000 -0.307 0.000 1.027 147 F HN 0.711 nan 8.300 nan 0.000 0.497 148 H N -1.397 117.062 119.070 -1.019 0.000 2.594 148 H HA 0.080 4.659 4.556 0.038 0.000 0.279 148 H C 0.082 175.105 175.328 -0.508 0.000 1.042 148 H CA -0.201 55.417 56.048 -0.716 0.000 1.177 148 H CB -0.242 29.213 29.762 -0.511 0.000 1.524 148 H HN 0.170 nan 8.280 nan 0.000 0.537 149 D N 2.830 123.008 120.400 -0.369 0.000 2.458 149 D HA 0.023 4.683 4.640 0.034 0.000 0.243 149 D C -2.174 174.017 176.300 -0.182 0.000 1.146 149 D CA -1.278 52.675 54.000 -0.078 0.000 0.877 149 D CB 1.510 42.304 40.800 -0.011 0.000 1.176 149 D HN 0.072 nan 8.370 nan 0.000 0.461 153 A N 1.101 123.773 122.820 -0.248 0.000 3.095 153 A HA 0.725 5.065 4.320 0.034 0.000 0.301 153 A C 0.241 177.784 177.584 -0.069 0.000 1.432 153 A CA 0.206 52.120 52.037 -0.205 0.000 1.140 153 A CB -0.401 18.470 19.000 -0.215 0.000 1.174 153 A HN 0.344 nan 8.150 nan 0.000 0.546 154 G N 1.408 110.206 108.800 -0.002 0.000 2.503 154 G HA2 0.461 4.442 3.960 0.034 0.000 0.305 154 G HA3 0.461 4.442 3.960 0.034 0.000 0.305 154 G C -2.359 172.575 174.900 0.056 0.000 1.575 154 G CA -0.428 44.728 45.100 0.094 0.000 0.890 154 G HN 0.003 nan 8.290 nan 0.000 0.612 155 P HA -0.050 nan 4.420 nan 0.000 0.219 155 P C 1.039 178.286 177.300 -0.088 0.000 1.150 155 P CA 1.118 64.197 63.100 -0.036 0.000 0.814 155 P CB 0.503 32.183 31.700 -0.033 0.000 0.787 156 E N -0.996 119.108 120.200 -0.159 0.000 2.274 156 E HA -0.127 4.244 4.350 0.034 0.000 0.194 156 E C 1.522 177.893 176.600 -0.382 0.000 0.996 156 E CA 0.579 56.817 56.400 -0.270 0.000 0.840 156 E CB -0.376 29.126 29.700 -0.330 0.000 0.772 156 E HN 0.542 nan 8.360 nan 0.000 0.491 157 H N -0.546 118.439 119.070 -0.142 0.000 2.539 157 H HA 0.150 4.726 4.556 0.033 0.000 0.267 157 H C 1.336 176.446 175.328 -0.364 0.000 0.982 157 H CA 0.766 56.679 56.048 -0.226 0.000 1.146 157 H CB 0.855 30.517 29.762 -0.168 0.000 1.382 157 H HN 0.322 nan 8.280 nan 0.000 0.577 158 G N 0.684 109.394 108.800 -0.149 0.000 2.143 158 G HA2 -0.209 3.772 3.960 0.034 0.000 0.249 158 G HA3 -0.209 3.772 3.960 0.034 0.000 0.249 158 G C 0.911 175.831 174.900 0.032 0.000 0.981 158 G CA 0.513 45.543 45.100 -0.116 0.000 0.665 158 G HN 0.923 nan 8.290 nan 0.000 0.528 159 G N -0.976 107.853 108.800 0.048 0.000 2.598 159 G HA2 0.009 3.989 3.960 0.034 0.000 0.244 159 G HA3 0.009 3.989 3.960 0.034 0.000 0.244 159 G C 0.004 174.978 174.900 0.123 0.000 1.302 159 G CA 0.327 45.455 45.100 0.045 0.000 0.903 159 G HN 1.126 nan 8.290 nan 0.000 0.575 160 Q N 0.807 120.582 119.800 -0.043 0.000 2.395 160 Q HA 0.229 4.589 4.340 0.034 0.000 0.271 160 Q C 1.136 177.023 176.000 -0.187 0.000 1.026 160 Q CA 0.260 55.962 55.803 -0.168 0.000 0.900 160 Q CB 0.374 28.976 28.738 -0.227 0.000 1.266 160 Q HN 0.529 nan 8.270 nan 0.000 0.430 161 R N 0.705 120.962 120.500 -0.406 0.000 2.537 161 R HA 0.062 4.422 4.340 0.034 0.000 0.280 161 R C 0.895 177.085 176.300 -0.183 0.000 1.058 161 R CA -0.094 55.708 56.100 -0.496 0.000 1.057 161 R CB 0.573 30.619 30.300 -0.424 0.000 0.973 161 R HN 0.430 nan 8.270 nan 0.000 0.438 162 V N 3.435 123.274 119.914 -0.126 0.000 3.473 162 V HA 0.172 4.312 4.120 0.034 0.000 0.253 162 V C -0.328 175.723 176.094 -0.071 0.000 1.340 162 V CA 0.478 62.773 62.300 -0.008 0.000 1.103 162 V CB 1.259 33.122 31.823 0.066 0.000 0.881 162 V HN 0.378 nan 8.190 nan 0.000 0.451 163 V N 0.762 120.545 119.914 -0.218 0.000 2.709 163 V HA 0.590 4.731 4.120 0.034 0.000 0.308 163 V C 0.006 175.804 176.094 -0.492 0.000 1.062 163 V CA -0.250 61.782 62.300 -0.446 0.000 0.901 163 V CB 1.907 33.422 31.823 -0.513 0.000 1.003 163 V HN 0.381 nan 8.190 nan 0.000 0.425 169 L N 1.333 122.689 121.223 0.222 0.000 2.529 169 L HA 0.204 4.565 4.340 0.034 0.000 0.223 169 L C 0.529 177.471 176.870 0.121 0.000 1.113 169 L CA 0.781 55.704 54.840 0.139 0.000 0.861 169 L CB 0.145 42.273 42.059 0.115 0.000 1.012 169 L HN 0.752 nan 8.230 nan 0.000 0.461 170 T N -4.469 110.201 114.554 0.193 0.000 2.883 170 T HA 0.377 4.747 4.350 0.034 0.000 0.301 170 T C -0.247 174.533 174.700 0.134 0.000 1.158 170 T CA -0.609 61.580 62.100 0.148 0.000 1.007 170 T CB 2.053 71.041 68.868 0.200 0.000 1.186 170 T HN -0.231 nan 8.240 nan 0.000 0.499 171 T N 1.819 116.421 114.554 0.080 0.000 2.817 171 T HA 0.514 4.884 4.350 0.034 0.000 0.293 171 T C -0.114 174.610 174.700 0.041 0.000 0.964 171 T CA -0.483 61.638 62.100 0.035 0.000 1.085 171 T CB 0.769 69.645 68.868 0.014 0.000 0.921 171 T HN 0.598 nan 8.240 nan 0.000 0.502 172 V N 3.953 123.872 119.914 0.008 0.000 2.311 172 V HA 0.192 4.332 4.120 0.034 0.000 0.275 172 V C 1.529 177.613 176.094 -0.017 0.000 1.022 172 V CA -0.501 61.808 62.300 0.015 0.000 0.830 172 V CB 0.956 32.788 31.823 0.015 0.000 1.012 172 V HN 0.998 nan 8.190 nan 0.000 0.452 173 E N 3.657 123.853 120.200 -0.006 0.000 2.187 173 E HA -0.184 4.187 4.350 0.034 0.000 0.199 173 E C 0.760 177.337 176.600 -0.039 0.000 1.004 173 E CA 1.624 58.010 56.400 -0.024 0.000 0.813 173 E CB 0.395 30.089 29.700 -0.009 0.000 0.736 173 E HN 0.804 nan 8.360 nan 0.000 0.468 174 E N -2.144 118.043 120.200 -0.022 0.000 2.375 174 E HA 0.380 4.751 4.350 0.034 0.000 0.280 174 E C -0.178 176.421 176.600 -0.002 0.000 0.972 174 E CA -0.216 56.171 56.400 -0.021 0.000 0.782 174 E CB 1.231 30.923 29.700 -0.013 0.000 1.229 174 E HN 0.244 nan 8.360 nan 0.000 0.439 175 G N 1.515 110.321 108.800 0.010 0.000 2.586 175 G HA2 -0.150 3.831 3.960 0.034 0.000 0.308 175 G HA3 -0.150 3.831 3.960 0.034 0.000 0.308 175 G C 0.875 175.786 174.900 0.018 0.000 1.317 175 G CA 0.501 45.619 45.100 0.031 0.000 0.922 175 G HN 1.761 nan 8.290 nan 0.000 0.551 176 G N -1.589 107.218 108.800 0.011 0.000 2.155 176 G HA2 -0.066 3.915 3.960 0.034 0.000 0.257 176 G HA3 -0.066 3.915 3.960 0.034 0.000 0.257 176 G C 0.439 175.329 174.900 -0.016 0.000 0.983 176 G CA 1.670 46.753 45.100 -0.029 0.000 0.676 176 G HN 1.865 nan 8.290 nan 0.000 0.528 177 E N 0.807 121.031 120.200 0.039 0.000 2.366 177 E HA 0.383 4.754 4.350 0.034 0.000 0.266 177 E C -0.027 176.631 176.600 0.096 0.000 1.051 177 E CA -0.251 56.195 56.400 0.077 0.000 0.884 177 E CB 0.369 30.180 29.700 0.184 0.000 1.006 177 E HN 0.095 nan 8.360 nan 0.000 0.417 178 T N 1.630 116.273 114.554 0.149 0.000 2.853 178 T HA 0.186 4.557 4.350 0.034 0.000 0.298 178 T C -0.145 174.629 174.700 0.123 0.000 0.978 178 T CA -0.364 61.853 62.100 0.195 0.000 1.152 178 T CB 0.566 69.601 68.868 0.279 0.000 0.914 178 T HN 0.393 nan 8.240 nan 0.000 0.539 179 V N 5.620 125.615 119.914 0.135 0.000 2.555 179 V HA 0.579 4.720 4.120 0.034 0.000 0.302 179 V C -1.119 175.009 176.094 0.056 0.000 1.038 179 V CA -0.980 61.349 62.300 0.048 0.000 0.887 179 V CB 1.471 33.306 31.823 0.019 0.000 0.991 179 V HN 0.731 nan 8.190 nan 0.000 0.434 180 L N 8.790 129.987 121.223 -0.043 0.000 2.371 180 L HA 0.494 4.855 4.340 0.034 0.000 0.262 180 L C -1.823 175.011 176.870 -0.060 0.000 1.054 180 L CA -1.176 53.631 54.840 -0.055 0.000 0.924 180 L CB 1.397 43.359 42.059 -0.163 0.000 1.295 180 L HN 0.469 nan 8.230 nan 0.000 0.441 181 P HA -0.018 nan 4.420 nan 0.000 0.223 181 P C 0.616 177.889 177.300 -0.045 0.000 1.151 181 P CA 0.913 63.977 63.100 -0.060 0.000 0.787 181 P CB 0.273 31.933 31.700 -0.066 0.000 0.788 182 N N -0.724 117.967 118.700 -0.015 0.000 2.336 182 N HA 0.127 4.887 4.740 0.034 0.000 0.189 182 N C 0.600 176.100 175.510 -0.018 0.000 1.113 182 N CA -0.013 53.033 53.050 -0.006 0.000 0.858 182 N CB -0.285 38.220 38.487 0.030 0.000 0.970 182 N HN 0.055 nan 8.380 nan 0.000 0.471 183 A N 0.663 123.456 122.820 -0.045 0.000 2.466 183 A HA 0.041 4.382 4.320 0.034 0.000 0.238 183 A C 1.406 178.961 177.584 -0.049 0.000 1.074 183 A CA -0.194 51.809 52.037 -0.056 0.000 0.774 183 A CB 0.564 19.503 19.000 -0.101 0.000 1.015 183 A HN 0.241 nan 8.150 nan 0.000 0.498 184 E N -0.035 120.146 120.200 -0.031 0.000 2.051 184 E HA -0.144 4.226 4.350 0.034 0.000 0.192 184 E C 0.065 176.643 176.600 -0.038 0.000 0.991 184 E CA 1.132 57.521 56.400 -0.018 0.000 0.799 184 E CB 0.055 29.764 29.700 0.014 0.000 0.748 184 E HN 0.707 nan 8.360 nan 0.000 0.449 185 Q N 0.752 120.516 119.800 -0.060 0.000 2.316 185 Q HA 0.339 4.699 4.340 0.034 0.000 0.264 185 Q C -1.004 174.922 176.000 -0.123 0.000 0.987 185 Q CA -0.281 55.475 55.803 -0.077 0.000 0.852 185 Q CB 2.008 30.704 28.738 -0.069 0.000 1.287 185 Q HN -0.002 nan 8.270 nan 0.000 0.448 186 K N 0.841 121.163 120.400 -0.130 0.000 2.110 186 K HA 0.433 4.774 4.320 0.034 0.000 0.263 186 K C 0.268 176.725 176.600 -0.239 0.000 0.975 186 K CA -0.769 55.407 56.287 -0.186 0.000 0.895 186 K CB 1.598 34.005 32.500 -0.155 0.000 1.060 186 K HN 0.482 nan 8.250 nan 0.000 0.448 187 V N -0.446 119.228 119.914 -0.400 0.000 2.843 187 V HA 0.358 4.499 4.120 0.034 0.000 0.305 187 V C 0.063 175.926 176.094 -0.384 0.000 1.065 187 V CA -0.134 61.822 62.300 -0.574 0.000 1.116 187 V CB 0.787 31.765 31.823 -1.409 0.000 0.968 187 V HN 0.969 nan 8.190 nan 0.000 0.487 188 T N 0.596 115.042 114.554 -0.181 0.000 2.900 188 T HA 0.840 5.211 4.350 0.034 0.000 0.303 188 T C 0.198 175.008 174.700 0.184 0.000 1.142 188 T CA 0.213 62.312 62.100 -0.002 0.000 1.007 188 T CB 1.167 70.030 68.868 -0.008 0.000 1.156 188 T HN 2.721 nan 8.240 nan 0.000 0.490 189 G N 1.700 110.598 108.800 0.163 0.000 2.660 189 G HA2 -0.009 3.972 3.960 0.034 0.000 0.215 189 G HA3 -0.009 3.972 3.960 0.034 0.000 0.215 189 G C -1.137 173.875 174.900 0.187 0.000 1.345 189 G CA -0.331 44.863 45.100 0.158 0.000 0.877 189 G HN 1.011 nan 8.290 nan 0.000 0.549 190 D N 0.941 121.392 120.400 0.085 0.000 2.399 190 D HA 0.462 5.122 4.640 0.034 0.000 0.241 190 D C 1.490 177.724 176.300 -0.111 0.000 1.133 190 D CA 1.875 55.879 54.000 0.008 0.000 0.890 190 D CB 0.717 41.507 40.800 -0.018 0.000 1.201 190 D HN 1.981 nan 8.370 nan 0.000 0.432 191 G N 0.700 109.407 108.800 -0.156 0.000 2.268 191 G HA2 -0.257 3.724 3.960 0.034 0.000 0.240 191 G HA3 -0.257 3.724 3.960 0.034 0.000 0.240 191 G C -0.198 174.469 174.900 -0.389 0.000 1.010 191 G CA -0.239 44.660 45.100 -0.335 0.000 0.618 191 G HN 0.467 nan 8.290 nan 0.000 0.516 192 W N 2.602 123.887 121.300 -0.025 0.000 2.365 192 W HA 0.622 5.303 4.660 0.034 0.000 0.316 192 W C 1.176 177.679 176.519 -0.027 0.000 1.164 192 W CA -0.271 57.056 57.345 -0.029 0.000 1.204 192 W CB 1.210 30.651 29.460 -0.031 0.000 1.213 192 W HN 0.439 nan 8.180 nan 0.000 0.539 193 S N 1.131 116.972 115.700 0.236 0.000 2.606 193 S HA 0.065 4.555 4.470 0.034 0.000 0.257 193 S C 1.020 175.682 174.600 0.104 0.000 1.327 193 S CA -0.343 57.932 58.200 0.125 0.000 0.984 193 S CB 1.035 64.288 63.200 0.089 0.000 0.941 193 S HN 0.590 nan 8.310 nan 0.000 0.576 194 E N -0.206 120.025 120.200 0.052 0.000 2.072 194 E HA -0.103 4.267 4.350 0.034 0.000 0.191 194 E C 2.268 178.859 176.600 -0.014 0.000 0.985 194 E CA 1.182 57.593 56.400 0.018 0.000 0.801 194 E CB -0.826 28.878 29.700 0.006 0.000 0.750 194 E HN 0.788 nan 8.360 nan 0.000 0.452 195 C N 1.134 120.425 119.300 -0.015 0.000 2.425 195 C HA -0.009 4.472 4.460 0.034 0.000 0.277 195 C C 2.871 177.818 174.990 -0.073 0.000 1.280 195 C CA 1.227 60.207 59.018 -0.063 0.000 1.744 195 C CB -0.940 26.781 27.740 -0.032 0.000 1.989 195 C HN 0.436 nan 8.230 nan 0.000 0.491 196 A N 0.198 123.011 122.820 -0.013 0.000 1.969 196 A HA -0.124 4.217 4.320 0.034 0.000 0.218 196 A C 2.180 179.670 177.584 -0.156 0.000 1.169 196 A CA 1.626 53.636 52.037 -0.044 0.000 0.635 196 A CB -0.556 18.501 19.000 0.096 0.000 0.810 196 A HN 0.774 nan 8.150 nan 0.000 0.445 197 K N -0.359 119.975 120.400 -0.109 0.000 2.362 197 K HA -0.028 4.313 4.320 0.034 0.000 0.200 197 K C 1.716 178.229 176.600 -0.146 0.000 1.046 197 K CA 0.586 56.786 56.287 -0.146 0.000 0.952 197 K CB -0.104 32.357 32.500 -0.066 0.000 0.753 197 K HN 0.360 nan 8.250 nan 0.000 0.466 198 R N 0.493 120.911 120.500 -0.138 0.000 2.397 198 R HA -0.057 4.304 4.340 0.034 0.000 0.213 198 R C 0.897 177.107 176.300 -0.151 0.000 1.102 198 R CA 0.772 56.784 56.100 -0.147 0.000 1.040 198 R CB -0.005 30.180 30.300 -0.192 0.000 0.844 198 R HN 0.260 nan 8.270 nan 0.000 0.478 199 G N -0.171 108.524 108.800 -0.175 0.000 2.494 199 G HA2 0.236 4.217 3.960 0.034 0.000 0.308 199 G HA3 0.236 4.217 3.960 0.034 0.000 0.308 199 G C -1.833 172.921 174.900 -0.244 0.000 1.263 199 G CA -0.945 44.050 45.100 -0.175 0.000 0.840 199 G HN 0.065 nan 8.290 nan 0.000 0.479 200 L N 0.823 121.913 121.223 -0.222 0.000 2.416 200 L HA 0.754 5.115 4.340 0.034 0.000 0.272 200 L C 0.359 177.059 176.870 -0.283 0.000 1.161 200 L CA 0.489 55.163 54.840 -0.275 0.000 0.845 200 L CB 0.708 42.636 42.059 -0.217 0.000 1.119 200 L HN 1.343 nan 8.230 nan 0.000 0.464 201 A N 4.427 127.006 122.820 -0.401 0.000 2.539 201 A HA 0.832 5.172 4.320 0.034 0.000 0.296 201 A C -1.563 175.949 177.584 -0.120 0.000 1.073 201 A CA -0.593 51.266 52.037 -0.298 0.000 0.700 201 A CB 1.866 20.628 19.000 -0.398 0.000 1.296 201 A HN 0.565 nan 8.150 nan 0.000 0.405 202 V N 1.656 121.631 119.914 0.103 0.000 2.577 202 V HA 0.357 4.498 4.120 0.034 0.000 0.303 202 V C -0.233 175.937 176.094 0.126 0.000 1.042 202 V CA -0.769 61.644 62.300 0.188 0.000 0.872 202 V CB 1.860 33.770 31.823 0.146 0.000 0.998 202 V HN 0.878 nan 8.190 nan 0.000 0.423 203 K N 4.934 125.384 120.400 0.083 0.000 2.297 203 K HA 0.352 4.692 4.320 0.034 0.000 0.286 203 K C -2.542 173.825 176.600 -0.388 0.000 1.053 203 K CA -1.498 54.724 56.287 -0.108 0.000 0.940 203 K CB 0.961 33.361 32.500 -0.166 0.000 1.019 203 K HN 0.380 nan 8.250 nan 0.000 0.475 204 P HA 0.084 nan 4.420 nan 0.000 0.269 204 P C -0.782 176.299 177.300 -0.365 0.000 1.252 204 P CA 0.356 62.998 63.100 -0.763 0.000 0.780 204 P CB 0.284 31.811 31.700 -0.290 0.000 0.829 205 I N 2.773 123.148 120.570 -0.325 0.000 2.436 205 I HA 0.275 4.466 4.170 0.034 0.000 0.289 205 I C 0.700 176.861 176.117 0.073 0.000 1.010 205 I CA -1.235 60.024 61.300 -0.069 0.000 1.098 205 I CB 2.018 39.990 38.000 -0.046 0.000 1.266 205 I HN 0.154 nan 8.210 nan 0.000 0.434 206 K N 4.594 125.042 120.400 0.081 0.000 2.466 206 K HA 0.133 4.473 4.320 0.034 0.000 0.278 206 K C 1.019 177.689 176.600 0.116 0.000 1.048 206 K CA 1.352 57.705 56.287 0.110 0.000 1.088 206 K CB 0.144 32.685 32.500 0.070 0.000 0.884 206 K HN 0.980 nan 8.250 nan 0.000 0.478 207 G N 3.293 112.178 108.800 0.142 0.000 2.213 207 G HA2 -0.200 3.780 3.960 0.034 0.000 0.236 207 G HA3 -0.200 3.780 3.960 0.034 0.000 0.236 207 G C -0.292 174.710 174.900 0.170 0.000 0.991 207 G CA 0.088 45.264 45.100 0.127 0.000 0.629 207 G HN 0.679 nan 8.290 nan 0.000 0.517 208 D N 0.854 121.388 120.400 0.222 0.000 2.312 208 D HA 0.720 5.381 4.640 0.034 0.000 0.248 208 D C 0.456 176.896 176.300 0.233 0.000 1.086 208 D CA 0.970 55.116 54.000 0.244 0.000 0.948 208 D CB 1.510 42.459 40.800 0.249 0.000 1.162 208 D HN 0.907 nan 8.370 nan 0.000 0.446 209 A N 1.004 123.879 122.820 0.092 0.000 2.422 209 A HA 0.562 4.903 4.320 0.034 0.000 0.302 209 A C -1.129 176.411 177.584 -0.073 0.000 1.041 209 A CA -0.596 51.363 52.037 -0.131 0.000 0.708 209 A CB 1.125 19.853 19.000 -0.452 0.000 1.257 209 A HN 0.421 nan 8.150 nan 0.000 0.414 213 Y N 1.712 122.166 120.300 0.256 0.000 2.313 213 Y HA 0.424 4.991 4.550 0.028 0.000 0.332 213 Y C 1.416 177.454 175.900 0.230 0.000 1.071 213 Y CA 0.468 58.668 58.100 0.166 0.000 1.169 213 Y CB 1.956 40.527 38.460 0.184 0.000 1.192 213 Y HN 0.785 nan 8.280 nan 0.000 0.487 214 S N 2.270 118.121 115.700 0.251 0.000 2.524 214 S HA 0.275 4.765 4.470 0.034 0.000 0.216 214 S C -0.032 174.714 174.600 0.244 0.000 0.987 214 S CA -0.015 58.341 58.200 0.260 0.000 0.909 214 S CB -0.142 63.162 63.200 0.173 0.000 0.781 214 S HN 0.495 nan 8.310 nan 0.000 0.521 215 L N 1.538 122.913 121.223 0.252 0.000 2.354 215 L HA 0.570 4.931 4.340 0.034 0.000 0.269 215 L C -0.188 176.798 176.870 0.193 0.000 1.005 215 L CA -1.288 53.681 54.840 0.215 0.000 0.819 215 L CB 1.389 43.569 42.059 0.201 0.000 1.311 215 L HN -0.125 nan 8.230 nan 0.000 0.423 216 K N 1.693 122.175 120.400 0.137 0.000 2.286 216 K HA 0.107 4.447 4.320 0.034 0.000 0.256 216 K C -1.593 175.052 176.600 0.075 0.000 0.999 216 K CA -1.470 54.873 56.287 0.093 0.000 0.908 216 K CB 0.365 32.901 32.500 0.061 0.000 0.981 216 K HN 0.245 nan 8.250 nan 0.000 0.500 217 P HA -0.195 nan 4.420 nan 0.000 0.217 217 P C 0.518 177.843 177.300 0.041 0.000 1.148 217 P CA 1.501 64.617 63.100 0.026 0.000 0.834 217 P CB 0.093 31.794 31.700 0.003 0.000 0.783 218 D N -1.892 118.532 120.400 0.041 0.000 2.363 218 D HA 0.027 4.688 4.640 0.034 0.000 0.226 218 D C 1.439 177.779 176.300 0.067 0.000 1.020 218 D CA 0.888 54.915 54.000 0.044 0.000 0.892 218 D CB -0.914 39.904 40.800 0.031 0.000 0.900 218 D HN 0.270 nan 8.370 nan 0.000 0.531 219 G N -0.005 108.849 108.800 0.090 0.000 2.195 219 G HA2 -0.274 3.707 3.960 0.034 0.000 0.246 219 G HA3 -0.274 3.707 3.960 0.034 0.000 0.246 219 G C 0.382 175.394 174.900 0.187 0.000 0.984 219 G CA 0.382 45.560 45.100 0.130 0.000 0.633 219 G HN 0.840 nan 8.290 nan 0.000 0.525 220 S N -0.062 115.702 115.700 0.106 0.000 2.603 220 S HA 0.467 4.957 4.470 0.034 0.000 0.268 220 S C 0.366 174.972 174.600 0.009 0.000 1.317 220 S CA 0.051 58.253 58.200 0.003 0.000 1.012 220 S CB 1.443 64.603 63.200 -0.067 0.000 0.926 220 S HN 0.674 nan 8.310 nan 0.000 0.539 221 N N 0.908 119.479 118.700 -0.214 0.000 2.458 221 N HA -0.080 4.680 4.740 0.034 0.000 0.258 221 N C -1.097 174.433 175.510 0.033 0.000 1.219 221 N CA 0.022 53.056 53.050 -0.026 0.000 0.902 221 N CB 0.347 38.738 38.487 -0.160 0.000 1.076 221 N HN 0.713 nan 8.380 nan 0.000 0.455 222 D N 4.197 124.669 120.400 0.120 0.000 2.359 222 D HA 0.269 4.929 4.640 0.034 0.000 0.230 222 D C -1.795 174.587 176.300 0.136 0.000 1.118 222 D CA -2.316 51.757 54.000 0.123 0.000 0.844 222 D CB 1.518 42.417 40.800 0.166 0.000 1.059 222 D HN 0.377 nan 8.370 nan 0.000 0.493 223 P HA -0.030 nan 4.420 nan 0.000 0.222 223 P C 0.945 178.318 177.300 0.123 0.000 1.147 223 P CA 0.650 63.825 63.100 0.126 0.000 0.790 223 P CB 0.178 31.931 31.700 0.089 0.000 0.780 224 A N 0.414 123.293 122.820 0.098 0.000 2.125 224 A HA -0.124 4.217 4.320 0.034 0.000 0.219 224 A C 2.153 179.777 177.584 0.067 0.000 1.156 224 A CA 1.731 53.809 52.037 0.068 0.000 0.671 224 A CB -1.391 17.643 19.000 0.056 0.000 0.794 224 A HN 0.355 nan 8.150 nan 0.000 0.459 225 S N -0.866 114.918 115.700 0.140 0.000 2.603 225 S HA 0.162 4.652 4.470 0.034 0.000 0.220 225 S C 0.532 175.269 174.600 0.229 0.000 0.967 225 S CA -0.201 58.107 58.200 0.180 0.000 0.920 225 S CB -0.697 62.730 63.200 0.377 0.000 0.773 225 S HN 0.380 nan 8.310 nan 0.000 0.529 226 L N 5.167 126.527 121.223 0.228 0.000 2.584 226 L HA 0.181 4.542 4.340 0.034 0.000 0.272 226 L C 0.178 177.204 176.870 0.259 0.000 1.195 226 L CA 0.463 55.479 54.840 0.293 0.000 0.920 226 L CB -0.306 41.912 42.059 0.264 0.000 1.173 226 L HN 0.531 nan 8.230 nan 0.000 0.489 227 H N 3.565 122.758 119.070 0.205 0.000 2.731 227 H HA 0.922 5.499 4.556 0.034 0.000 0.368 227 H C -0.588 174.911 175.328 0.285 0.000 1.168 227 H CA -0.531 55.623 56.048 0.177 0.000 1.181 227 H CB 1.723 31.557 29.762 0.120 0.000 1.743 227 H HN 0.692 nan 8.280 nan 0.000 0.547 228 G N -0.410 108.516 108.800 0.210 0.000 2.682 228 G HA2 0.387 4.368 3.960 0.034 0.000 0.290 228 G HA3 0.387 4.368 3.960 0.034 0.000 0.290 228 G C -1.543 173.473 174.900 0.192 0.000 1.425 228 G CA -0.611 44.540 45.100 0.085 0.000 0.807 228 G HN 0.640 nan 8.290 nan 0.000 0.482 229 S N -1.020 114.686 115.700 0.010 0.000 2.449 229 S HA 0.500 4.990 4.470 0.034 0.000 0.310 229 S C 0.217 174.839 174.600 0.037 0.000 1.096 229 S CA -0.598 57.569 58.200 -0.054 0.000 1.095 229 S CB 0.006 62.931 63.200 -0.459 0.000 1.007 229 S HN 0.751 nan 8.310 nan 0.000 0.474 230 C N 6.348 125.704 119.300 0.094 0.000 2.605 230 C HA 0.411 4.892 4.460 0.034 0.000 0.404 230 C C -2.089 172.920 174.990 0.032 0.000 1.284 230 C CA -1.067 58.025 59.018 0.123 0.000 2.199 230 C CB -0.102 27.691 27.740 0.089 0.000 2.647 230 C HN 0.665 nan 8.230 nan 0.000 0.604 231 P HA 0.074 nan 4.420 nan 0.000 0.265 231 P C -0.261 177.050 177.300 0.019 0.000 1.193 231 P CA 0.512 63.633 63.100 0.034 0.000 0.765 231 P CB 0.174 31.903 31.700 0.050 0.000 0.823 232 T N 3.913 118.475 114.554 0.013 0.000 2.814 232 T HA 0.145 4.515 4.350 0.034 0.000 0.297 232 T C 1.395 176.113 174.700 0.031 0.000 0.956 232 T CA 0.102 62.215 62.100 0.022 0.000 1.123 232 T CB 0.153 69.042 68.868 0.034 0.000 0.902 232 T HN 0.260 nan 8.240 nan 0.000 0.528 233 L N 2.162 123.402 121.223 0.028 0.000 2.347 233 L HA 0.340 4.700 4.340 0.034 0.000 0.196 233 L C 1.031 177.917 176.870 0.027 0.000 1.072 233 L CA 0.630 55.485 54.840 0.026 0.000 0.817 233 L CB 0.179 42.250 42.059 0.020 0.000 1.029 233 L HN 0.376 nan 8.230 nan 0.000 0.478 234 K N 0.103 120.518 120.400 0.025 0.000 2.541 234 K HA 0.572 4.913 4.320 0.034 0.000 0.250 234 K C -0.646 175.977 176.600 0.037 0.000 0.950 234 K CA 0.007 56.312 56.287 0.029 0.000 0.805 234 K CB 2.299 34.809 32.500 0.018 0.000 1.166 234 K HN 0.168 nan 8.250 nan 0.000 0.430 235 G N 1.976 110.810 108.800 0.057 0.000 2.353 235 G HA2 -0.077 3.903 3.960 0.034 0.000 0.615 235 G HA3 -0.077 3.903 3.960 0.034 0.000 0.615 235 G C -1.944 173.026 174.900 0.116 0.000 1.280 235 G CA -0.839 44.308 45.100 0.078 0.000 1.000 235 G HN 0.606 nan 8.290 nan 0.000 0.516 236 D N -0.346 120.154 120.400 0.166 0.000 2.375 236 D HA 0.462 5.122 4.640 0.034 0.000 0.241 236 D C -0.280 176.223 176.300 0.339 0.000 1.361 236 D CA -0.483 53.667 54.000 0.250 0.000 0.995 236 D CB 0.939 41.918 40.800 0.298 0.000 1.312 236 D HN 0.564 nan 8.370 nan 0.000 0.576 237 K N 3.363 123.926 120.400 0.273 0.000 2.234 237 K HA 0.485 4.825 4.320 0.034 0.000 0.282 237 K C -1.274 175.529 176.600 0.337 0.000 1.039 237 K CA -0.514 55.955 56.287 0.303 0.000 0.928 237 K CB 0.695 33.308 32.500 0.188 0.000 1.039 237 K HN 0.350 nan 8.250 nan 0.000 0.470 238 W N 1.969 123.408 121.300 0.231 0.000 2.883 238 W HA 0.306 4.986 4.660 0.033 0.000 0.335 238 W C -0.630 175.969 176.519 0.134 0.000 1.083 238 W CA -0.382 57.060 57.345 0.161 0.000 1.233 238 W CB 2.032 31.519 29.460 0.046 0.000 1.412 238 W HN 0.616 nan 8.180 nan 0.000 0.490 239 S N 1.164 117.028 115.700 0.274 0.000 2.627 239 S HA 0.960 5.450 4.470 0.034 0.000 0.283 239 S C -1.049 173.520 174.600 -0.052 0.000 1.127 239 S CA -1.044 57.209 58.200 0.089 0.000 0.863 239 S CB 2.082 65.310 63.200 0.047 0.000 1.121 239 S HN 0.857 nan 8.310 nan 0.000 0.479 240 A N 1.107 123.829 122.820 -0.163 0.000 2.356 240 A HA 0.817 5.157 4.320 0.034 0.000 0.310 240 A C -0.452 176.906 177.584 -0.377 0.000 1.075 240 A CA -0.722 51.157 52.037 -0.263 0.000 0.746 240 A CB 1.399 20.285 19.000 -0.189 0.000 1.221 240 A HN 0.809 nan 8.150 nan 0.000 0.443 241 T N 1.836 116.083 114.554 -0.512 0.000 2.848 241 T HA 0.531 4.901 4.350 0.034 0.000 0.285 241 T C -0.630 173.639 174.700 -0.718 0.000 0.995 241 T CA -0.448 61.215 62.100 -0.728 0.000 0.970 241 T CB 1.416 69.651 68.868 -1.055 0.000 0.976 241 T HN 0.505 nan 8.240 nan 0.000 0.441 242 K N 2.330 122.339 120.400 -0.651 0.000 2.307 242 K HA 0.419 4.760 4.320 0.034 0.000 0.263 242 K C -1.294 174.969 176.600 -0.561 0.000 0.973 242 K CA -0.684 55.358 56.287 -0.408 0.000 0.846 242 K CB 0.716 33.084 32.500 -0.219 0.000 1.100 242 K HN 0.475 nan 8.250 nan 0.000 0.438 243 W N 6.162 127.405 121.300 -0.095 0.000 2.390 243 W HA 0.444 5.122 4.660 0.030 0.000 0.312 243 W C -0.185 176.242 176.519 -0.154 0.000 1.123 243 W CA -0.726 56.529 57.345 -0.151 0.000 1.202 243 W CB 0.711 30.136 29.460 -0.059 0.000 1.251 243 W HN 0.360 nan 8.180 nan 0.000 0.511 244 I N 3.417 123.937 120.570 -0.083 0.000 2.465 244 I HA 0.252 4.443 4.170 0.034 0.000 0.291 244 I C 0.328 176.373 176.117 -0.120 0.000 1.014 244 I CA -0.867 60.322 61.300 -0.185 0.000 1.093 244 I CB 2.094 39.813 38.000 -0.469 0.000 1.267 244 I HN 0.273 nan 8.210 nan 0.000 0.431 245 H N 3.681 122.727 119.070 -0.039 0.000 2.559 245 H HA 0.214 4.787 4.556 0.029 0.000 0.343 245 H C 0.905 176.235 175.328 0.004 0.000 1.209 245 H CA -0.550 55.493 56.048 -0.008 0.000 1.287 245 H CB 2.810 32.575 29.762 0.004 0.000 1.650 245 H HN 0.527 nan 8.280 nan 0.000 0.567 246 V N -1.205 118.786 119.914 0.129 0.000 2.970 246 V HA 0.213 4.353 4.120 0.034 0.000 0.260 246 V C 0.788 176.937 176.094 0.091 0.000 1.100 246 V CA 1.273 63.630 62.300 0.094 0.000 1.122 246 V CB -0.736 31.128 31.823 0.069 0.000 0.721 246 V HN 0.647 nan 8.190 nan 0.000 0.483 247 A N -0.257 122.621 122.820 0.097 0.000 2.569 247 A HA 0.887 5.228 4.320 0.034 0.000 0.290 247 A C -3.222 174.384 177.584 0.038 0.000 1.136 247 A CA -1.990 50.080 52.037 0.055 0.000 0.710 247 A CB 1.156 20.175 19.000 0.031 0.000 1.303 247 A HN 0.162 nan 8.150 nan 0.000 0.413 248 P HA 0.394 nan 4.420 nan 0.000 0.271 248 P C -0.374 176.889 177.300 -0.062 0.000 1.218 248 P CA 0.060 63.151 63.100 -0.015 0.000 0.780 248 P CB 0.343 32.030 31.700 -0.021 0.000 0.901 249 I N 0.000 120.517 120.570 -0.088 0.000 2.984 249 I HA 0.000 4.191 4.170 0.034 0.000 0.288 249 I CA 0.000 61.210 61.300 -0.149 0.000 1.566 249 I CB 0.000 37.901 38.000 -0.165 0.000 1.214 249 I HN 0.000 nan 8.210 nan 0.000 0.494