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 1vr7_1_B DATA FIRST_RESID 2 DATA SEQUENCE KSLGRHLVAE FYECDREVLD NVQLIEQEXK QAAYESGATI VTSTFHRFLP DATA SEQUENCE YGVSGVVVIS ESHLTIHTWP EYGYAAIDLF TCGEDVDPWK AFEHLKKALK DATA SEQUENCE AKRVHVVEHE RGRYDEI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.058 176.600 -0.904 0.000 0.988 2 K CA 0.000 56.028 56.287 -0.432 0.000 0.838 2 K CB 0.000 32.406 32.500 -0.157 0.000 1.064 3 S N -0.905 114.167 115.700 -1.047 0.000 2.588 3 S HA 0.452 4.921 4.470 -0.001 0.000 0.269 3 S C 0.710 175.073 174.600 -0.395 0.000 1.157 3 S CA -0.981 56.794 58.200 -0.707 0.000 0.824 3 S CB 1.317 64.360 63.200 -0.263 0.000 1.126 3 S HN 0.023 nan 8.310 nan 0.000 0.464 4 L N 0.802 122.007 121.223 -0.029 0.000 2.083 4 L HA 0.223 4.563 4.340 -0.001 0.000 0.209 4 L C 1.425 178.372 176.870 0.128 0.000 1.083 4 L CA 1.614 56.545 54.840 0.151 0.000 0.752 4 L CB -0.772 41.396 42.059 0.182 0.000 0.899 4 L HN 0.932 nan 8.230 nan 0.000 0.433 5 G N -1.022 107.860 108.800 0.136 0.000 2.695 5 G HA2 0.648 4.607 3.960 -0.001 0.000 0.290 5 G HA3 0.648 4.607 3.960 -0.001 0.000 0.290 5 G C -1.339 173.640 174.900 0.132 0.000 1.410 5 G CA -0.764 44.469 45.100 0.223 0.000 0.844 5 G HN -0.068 nan 8.290 nan 0.000 0.478 6 R N -0.116 120.484 120.500 0.166 0.000 2.534 6 R HA 0.487 4.827 4.340 -0.001 0.000 0.301 6 R C -1.220 175.158 176.300 0.131 0.000 0.961 6 R CA -0.831 55.331 56.100 0.102 0.000 0.871 6 R CB 2.182 32.538 30.300 0.093 0.000 1.170 6 R HN 0.702 nan 8.270 nan 0.000 0.446 7 H N 3.962 122.975 119.070 -0.095 0.000 2.823 7 H HA 0.303 4.859 4.556 -0.001 0.000 0.332 7 H C -1.073 174.167 175.328 -0.147 0.000 0.980 7 H CA -0.737 55.223 56.048 -0.148 0.000 1.286 7 H CB 1.000 30.534 29.762 -0.381 0.000 1.541 7 H HN 0.344 nan 8.280 nan 0.000 0.521 8 L N 6.150 127.390 121.223 0.029 0.000 2.265 8 L HA 0.310 4.650 4.340 -0.001 0.000 0.288 8 L C -0.407 176.415 176.870 -0.081 0.000 1.058 8 L CA -0.948 53.766 54.840 -0.209 0.000 0.809 8 L CB 1.492 43.273 42.059 -0.462 0.000 1.179 8 L HN 0.376 nan 8.230 nan 0.000 0.429 9 V N 3.297 123.091 119.914 -0.200 0.000 2.328 9 V HA 0.612 4.731 4.120 -0.001 0.000 0.278 9 V C 0.300 176.380 176.094 -0.023 0.000 1.021 9 V CA -0.361 61.886 62.300 -0.088 0.000 0.838 9 V CB 1.278 33.029 31.823 -0.120 0.000 0.999 9 V HN 0.862 nan 8.190 nan 0.000 0.447 10 A N 4.684 127.521 122.820 0.029 0.000 2.355 10 A HA 0.850 5.169 4.320 -0.001 0.000 0.317 10 A C -0.459 177.194 177.584 0.114 0.000 1.094 10 A CA -0.688 51.414 52.037 0.109 0.000 0.764 10 A CB 1.125 20.221 19.000 0.159 0.000 1.230 10 A HN 0.641 nan 8.150 nan 0.000 0.448 11 E N 2.054 122.379 120.200 0.208 0.000 2.113 11 E HA 0.368 4.718 4.350 -0.001 0.000 0.273 11 E C -1.516 175.123 176.600 0.066 0.000 0.924 11 E CA 0.180 56.620 56.400 0.067 0.000 0.764 11 E CB 1.212 30.930 29.700 0.030 0.000 1.104 11 E HN 0.563 nan 8.360 nan 0.000 0.406 12 F N 2.846 122.568 119.950 -0.378 0.000 2.426 12 F HA 0.342 4.869 4.527 0.000 0.000 0.348 12 F C -0.324 175.328 175.800 -0.246 0.000 1.124 12 F CA -1.017 56.842 58.000 -0.235 0.000 1.008 12 F CB 1.009 39.935 39.000 -0.124 0.000 1.139 12 F HN 0.347 nan 8.300 nan 0.000 0.452 13 Y N 0.381 120.861 120.300 0.301 0.000 2.509 13 Y HA 0.288 4.838 4.550 -0.001 0.000 0.341 13 Y C 0.207 176.205 175.900 0.164 0.000 1.038 13 Y CA -1.765 56.489 58.100 0.257 0.000 1.089 13 Y CB 1.178 39.759 38.460 0.202 0.000 1.241 13 Y HN 0.593 nan 8.280 nan 0.000 0.468 14 E N -0.471 119.930 120.200 0.334 0.000 2.320 14 E HA -0.222 4.127 4.350 -0.001 0.000 0.234 14 E C -0.878 175.812 176.600 0.150 0.000 1.183 14 E CA 0.004 56.525 56.400 0.203 0.000 0.713 14 E CB -1.588 28.203 29.700 0.152 0.000 1.226 14 E HN 0.459 nan 8.360 nan 0.000 0.382 15 C N 0.573 119.971 119.300 0.164 0.000 2.403 15 C HA 0.197 4.656 4.460 -0.001 0.000 0.361 15 C C 1.055 176.100 174.990 0.092 0.000 1.274 15 C CA -0.754 58.337 59.018 0.123 0.000 2.433 15 C CB 0.633 28.464 27.740 0.153 0.000 2.323 15 C HN 0.436 nan 8.230 nan 0.000 0.614 16 D N 0.216 120.655 120.400 0.065 0.000 2.358 16 D HA 0.057 4.697 4.640 -0.001 0.000 0.258 16 D C 1.040 177.370 176.300 0.049 0.000 1.223 16 D CA 0.226 54.253 54.000 0.045 0.000 0.886 16 D CB 0.443 41.260 40.800 0.028 0.000 1.120 16 D HN 0.418 nan 8.370 nan 0.000 0.482 17 R N 2.701 123.225 120.500 0.040 0.000 2.148 17 R HA -0.085 4.255 4.340 -0.001 0.000 0.223 17 R C 1.668 177.974 176.300 0.011 0.000 1.088 17 R CA 0.943 57.060 56.100 0.028 0.000 0.985 17 R CB 0.251 30.550 30.300 -0.001 0.000 0.880 17 R HN 0.520 nan 8.270 nan 0.000 0.451 18 E N 0.191 120.396 120.200 0.009 0.000 2.047 18 E HA -0.140 4.210 4.350 -0.001 0.000 0.191 18 E C 1.966 178.579 176.600 0.022 0.000 0.987 18 E CA 1.265 57.672 56.400 0.011 0.000 0.799 18 E CB -0.031 29.674 29.700 0.008 0.000 0.752 18 E HN 0.027 nan 8.360 nan 0.000 0.449 19 V N 1.398 121.326 119.914 0.023 0.000 2.332 19 V HA -0.258 3.861 4.120 -0.001 0.000 0.248 19 V C 2.229 178.345 176.094 0.037 0.000 1.055 19 V CA 1.503 63.818 62.300 0.024 0.000 1.038 19 V CB -0.455 31.382 31.823 0.022 0.000 0.651 19 V HN 0.304 nan 8.190 nan 0.000 0.450 20 L N -0.105 121.148 121.223 0.050 0.000 2.191 20 L HA -0.165 4.174 4.340 -0.001 0.000 0.212 20 L C 1.833 178.744 176.870 0.069 0.000 1.103 20 L CA 1.582 56.461 54.840 0.065 0.000 0.769 20 L CB -0.427 41.685 42.059 0.089 0.000 0.908 20 L HN 0.382 nan 8.230 nan 0.000 0.438 21 D N -0.634 119.806 120.400 0.066 0.000 2.368 21 D HA -0.025 4.615 4.640 -0.001 0.000 0.218 21 D C 0.366 176.713 176.300 0.078 0.000 1.112 21 D CA 0.022 54.079 54.000 0.095 0.000 0.834 21 D CB 0.078 40.951 40.800 0.122 0.000 0.953 21 D HN -0.011 nan 8.370 nan 0.000 0.505 22 N N 0.735 119.465 118.700 0.051 0.000 2.609 22 N HA 0.003 4.743 4.740 -0.001 0.000 0.234 22 N C 0.969 176.490 175.510 0.018 0.000 1.001 22 N CA -0.162 52.906 53.050 0.030 0.000 0.926 22 N CB 1.216 39.711 38.487 0.013 0.000 1.130 22 N HN -0.077 nan 8.380 nan 0.000 0.510 23 V N 4.057 123.987 119.914 0.026 0.000 2.407 23 V HA -0.256 3.864 4.120 -0.001 0.000 0.248 23 V C 1.655 177.719 176.094 -0.050 0.000 1.055 23 V CA 2.049 64.364 62.300 0.025 0.000 1.049 23 V CB 0.005 31.857 31.823 0.049 0.000 0.662 23 V HN 0.634 nan 8.190 nan 0.000 0.455 24 Q N -0.507 119.258 119.800 -0.058 0.000 2.079 24 Q HA -0.136 4.204 4.340 -0.001 0.000 0.200 24 Q C 1.978 177.904 176.000 -0.125 0.000 0.974 24 Q CA 1.921 57.665 55.803 -0.099 0.000 0.840 24 Q CB -0.535 28.166 28.738 -0.062 0.000 0.898 24 Q HN 0.572 nan 8.270 nan 0.000 0.430 25 L N 0.146 121.322 121.223 -0.080 0.000 2.056 25 L HA -0.110 4.230 4.340 -0.001 0.000 0.207 25 L C 1.765 178.576 176.870 -0.099 0.000 1.078 25 L CA 1.499 56.296 54.840 -0.072 0.000 0.749 25 L CB -0.421 41.617 42.059 -0.035 0.000 0.901 25 L HN 0.234 nan 8.230 nan 0.000 0.433 26 I N -0.094 120.418 120.570 -0.096 0.000 2.226 26 I HA -0.287 3.883 4.170 -0.001 0.000 0.245 26 I C 2.513 178.450 176.117 -0.300 0.000 1.100 26 I CA 1.612 62.856 61.300 -0.094 0.000 1.374 26 I CB -1.067 36.939 38.000 0.010 0.000 1.057 26 I HN 0.518 nan 8.210 nan 0.000 0.413 27 E N 0.781 120.629 120.200 -0.586 0.000 2.077 27 E HA -0.241 4.109 4.350 -0.001 0.000 0.193 27 E C 2.166 178.431 176.600 -0.558 0.000 0.989 27 E CA 1.142 56.858 56.400 -1.140 0.000 0.800 27 E CB 0.030 29.073 29.700 -1.096 0.000 0.746 27 E HN 0.501 nan 8.360 nan 0.000 0.452 28 Q N 0.225 119.837 119.800 -0.312 0.000 2.061 28 Q HA -0.130 4.210 4.340 -0.001 0.000 0.204 28 Q C 0.695 176.637 176.000 -0.098 0.000 0.984 28 Q CA 0.896 56.596 55.803 -0.171 0.000 0.846 28 Q CB -0.032 28.640 28.738 -0.111 0.000 0.902 28 Q HN 0.300 nan 8.270 nan 0.000 0.421 32 Q N 1.968 121.704 119.800 -0.107 0.000 2.119 32 Q HA 0.090 4.429 4.340 -0.001 0.000 0.201 32 Q C 1.794 177.617 176.000 -0.294 0.000 0.972 32 Q CA 2.098 57.772 55.803 -0.215 0.000 0.847 32 Q CB -0.101 28.422 28.738 -0.359 0.000 0.903 32 Q HN 0.356 nan 8.270 nan 0.000 0.433 33 A N 0.457 123.117 122.820 -0.266 0.000 1.883 33 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 33 A C 2.313 179.885 177.584 -0.019 0.000 1.186 33 A CA 2.155 54.131 52.037 -0.102 0.000 0.624 33 A CB -1.327 17.718 19.000 0.076 0.000 0.822 33 A HN 0.524 nan 8.150 nan 0.000 0.444 34 A N -1.518 121.308 122.820 0.010 0.000 1.908 34 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 34 A C 2.167 179.770 177.584 0.032 0.000 1.181 34 A CA 1.821 53.874 52.037 0.026 0.000 0.627 34 A CB -0.905 18.119 19.000 0.040 0.000 0.818 34 A HN 0.803 nan 8.150 nan 0.000 0.445 35 Y N 0.876 121.134 120.300 -0.071 0.000 2.128 35 Y HA -0.211 4.339 4.550 -0.001 0.000 0.284 35 Y C 2.334 178.203 175.900 -0.051 0.000 1.154 35 Y CA 2.200 60.263 58.100 -0.062 0.000 1.149 35 Y CB -0.104 38.307 38.460 -0.080 0.000 0.976 35 Y HN 0.350 nan 8.280 nan 0.000 0.505 36 E N -0.099 120.073 120.200 -0.047 0.000 2.118 36 E HA -0.201 4.148 4.350 -0.001 0.000 0.195 36 E C 2.399 178.940 176.600 -0.099 0.000 0.992 36 E CA 1.484 57.830 56.400 -0.090 0.000 0.804 36 E CB -0.612 29.091 29.700 0.006 0.000 0.741 36 E HN 0.624 nan 8.360 nan 0.000 0.458 37 S N -0.835 114.831 115.700 -0.057 0.000 2.453 37 S HA 0.048 4.518 4.470 -0.001 0.000 0.231 37 S C 1.689 176.250 174.600 -0.065 0.000 1.005 37 S CA 1.159 59.346 58.200 -0.022 0.000 0.949 37 S CB 0.158 63.361 63.200 0.005 0.000 0.774 37 S HN 0.348 nan 8.310 nan 0.000 0.510 38 G N 0.458 109.173 108.800 -0.140 0.000 2.176 38 G HA2 -0.033 3.927 3.960 -0.001 0.000 0.232 38 G HA3 -0.033 3.927 3.960 -0.001 0.000 0.232 38 G C 0.244 175.093 174.900 -0.086 0.000 0.986 38 G CA -0.016 45.001 45.100 -0.137 0.000 0.643 38 G HN 1.230 nan 8.290 nan 0.000 0.522 39 A N -0.088 122.696 122.820 -0.060 0.000 2.313 39 A HA 0.741 5.061 4.320 -0.001 0.000 0.261 39 A C 0.545 178.118 177.584 -0.017 0.000 1.090 39 A CA 0.982 52.998 52.037 -0.035 0.000 0.807 39 A CB 0.542 19.525 19.000 -0.028 0.000 1.055 39 A HN 0.713 nan 8.150 nan 0.000 0.492 40 T N 1.849 116.395 114.554 -0.013 0.000 2.771 40 T HA 0.470 4.819 4.350 -0.001 0.000 0.281 40 T C -0.039 174.664 174.700 0.004 0.000 0.982 40 T CA 0.064 62.166 62.100 0.003 0.000 0.978 40 T CB 0.344 69.211 68.868 -0.002 0.000 0.930 40 T HN 0.402 nan 8.240 nan 0.000 0.447 41 I N 3.688 124.269 120.570 0.019 0.000 2.371 41 I HA 0.148 4.318 4.170 -0.001 0.000 0.290 41 I C 1.163 177.288 176.117 0.014 0.000 1.028 41 I CA -0.312 60.999 61.300 0.020 0.000 1.345 41 I CB 1.413 39.432 38.000 0.033 0.000 1.407 41 I HN 0.470 nan 8.210 nan 0.000 0.501 42 V N 4.032 123.951 119.914 0.008 0.000 2.426 42 V HA 0.022 4.142 4.120 -0.001 0.000 0.242 42 V C 0.826 176.928 176.094 0.012 0.000 1.036 42 V CA 1.236 63.540 62.300 0.005 0.000 1.044 42 V CB 0.267 32.088 31.823 -0.004 0.000 0.688 42 V HN 0.863 nan 8.190 nan 0.000 0.462 43 T N -1.544 113.021 114.554 0.019 0.000 2.802 43 T HA 0.535 4.885 4.350 -0.001 0.000 0.311 43 T C -1.502 173.227 174.700 0.048 0.000 1.405 43 T CA 0.090 62.207 62.100 0.028 0.000 1.016 43 T CB 1.889 70.769 68.868 0.019 0.000 1.352 43 T HN 0.307 nan 8.240 nan 0.000 0.498 44 S N 0.939 116.681 115.700 0.070 0.000 2.541 44 S HA 0.756 5.226 4.470 -0.001 0.000 0.271 44 S C -1.411 173.260 174.600 0.118 0.000 1.133 44 S CA -0.275 58.005 58.200 0.134 0.000 0.876 44 S CB 2.053 65.385 63.200 0.222 0.000 1.105 44 S HN 0.952 nan 8.310 nan 0.000 0.470 45 T N 3.747 118.323 114.554 0.038 0.000 3.109 45 T HA 0.649 4.998 4.350 -0.001 0.000 0.311 45 T C -1.970 172.495 174.700 -0.392 0.000 1.011 45 T CA -0.316 61.742 62.100 -0.070 0.000 1.026 45 T CB 0.168 69.031 68.868 -0.008 0.000 1.047 45 T HN 0.477 nan 8.240 nan 0.000 0.448 46 F N 3.772 123.441 119.950 -0.469 0.000 2.540 46 F HA 0.654 5.181 4.527 -0.001 0.000 0.317 46 F C 0.056 175.465 175.800 -0.652 0.000 1.104 46 F CA -0.712 57.047 58.000 -0.402 0.000 0.913 46 F CB 1.989 40.880 39.000 -0.182 0.000 1.170 46 F HN 0.621 nan 8.300 nan 0.000 0.450 47 H N -0.140 118.998 119.070 0.114 0.000 2.806 47 H HA 0.501 5.057 4.556 -0.001 0.000 0.367 47 H C -1.056 174.330 175.328 0.097 0.000 1.136 47 H CA -1.147 54.951 56.048 0.083 0.000 1.178 47 H CB 1.547 31.338 29.762 0.048 0.000 1.718 47 H HN 0.427 nan 8.280 nan 0.000 0.540 48 R N 2.054 122.665 120.500 0.184 0.000 2.234 48 R HA 0.301 4.641 4.340 -0.001 0.000 0.324 48 R C -1.174 175.218 176.300 0.153 0.000 1.054 48 R CA -0.454 55.725 56.100 0.132 0.000 0.912 48 R CB 0.127 30.467 30.300 0.067 0.000 1.030 48 R HN 0.558 nan 8.270 nan 0.000 0.455 49 F N 4.987 124.931 119.950 -0.010 0.000 2.371 49 F HA 0.457 4.984 4.527 -0.001 0.000 0.329 49 F C -0.985 174.776 175.800 -0.065 0.000 1.107 49 F CA -0.610 57.361 58.000 -0.049 0.000 1.137 49 F CB 0.773 39.714 39.000 -0.097 0.000 1.214 49 F HN 0.320 nan 8.300 nan 0.000 0.536 50 L N 6.140 126.904 121.223 -0.766 0.000 2.346 50 L HA 0.417 4.757 4.340 -0.001 0.000 0.276 50 L C -1.629 174.841 176.870 -0.668 0.000 1.006 50 L CA -1.710 52.804 54.840 -0.543 0.000 0.817 50 L CB 1.703 43.526 42.059 -0.392 0.000 1.272 50 L HN 0.546 nan 8.230 nan 0.000 0.421 51 P HA 0.015 nan 4.420 nan 0.000 0.224 51 P C -0.597 176.269 177.300 -0.724 0.000 1.157 51 P CA 1.001 63.752 63.100 -0.581 0.000 0.799 51 P CB 0.330 31.615 31.700 -0.692 0.000 0.809 52 Y N -0.625 119.672 120.300 -0.005 0.000 2.512 52 Y HA 0.606 5.156 4.550 -0.000 0.000 0.348 52 Y C 0.638 176.610 175.900 0.120 0.000 0.990 52 Y CA -0.520 57.605 58.100 0.042 0.000 1.033 52 Y CB 2.140 40.622 38.460 0.036 0.000 1.259 52 Y HN 0.110 nan 8.280 nan 0.000 0.461 53 G N 0.205 109.158 108.800 0.254 0.000 2.453 53 G HA2 0.295 4.254 3.960 -0.001 0.000 0.665 53 G HA3 0.295 4.254 3.960 -0.001 0.000 0.665 53 G C -2.454 172.515 174.900 0.114 0.000 1.411 53 G CA -1.053 44.122 45.100 0.125 0.000 0.889 53 G HN 0.588 nan 8.290 nan 0.000 0.651 54 V N 0.991 120.931 119.914 0.044 0.000 2.656 54 V HA 0.845 4.964 4.120 -0.001 0.000 0.307 54 V C 0.236 176.344 176.094 0.024 0.000 1.051 54 V CA -0.617 61.730 62.300 0.079 0.000 0.893 54 V CB 2.103 33.987 31.823 0.101 0.000 0.999 54 V HN 1.043 nan 8.190 nan 0.000 0.426 55 S N 2.042 117.781 115.700 0.066 0.000 2.521 55 S HA 0.916 5.386 4.470 -0.001 0.000 0.295 55 S C -0.013 174.487 174.600 -0.166 0.000 1.098 55 S CA -0.453 57.742 58.200 -0.009 0.000 0.999 55 S CB 1.943 65.260 63.200 0.195 0.000 1.034 55 S HN 1.200 nan 8.310 nan 0.000 0.483 56 G N 0.845 109.305 108.800 -0.566 0.000 2.720 56 G HA2 0.618 4.577 3.960 -0.001 0.000 0.295 56 G HA3 0.618 4.577 3.960 -0.001 0.000 0.295 56 G C -1.888 172.468 174.900 -0.907 0.000 1.437 56 G CA -0.472 43.859 45.100 -1.282 0.000 0.886 56 G HN 0.648 nan 8.290 nan 0.000 0.509 57 V N 0.586 120.018 119.914 -0.804 0.000 2.638 57 V HA 0.586 4.706 4.120 -0.001 0.000 0.306 57 V C -0.405 175.567 176.094 -0.205 0.000 1.052 57 V CA -0.817 61.269 62.300 -0.357 0.000 0.885 57 V CB 1.880 33.585 31.823 -0.195 0.000 0.999 57 V HN 0.645 nan 8.190 nan 0.000 0.424 58 V N 5.032 124.926 119.914 -0.033 0.000 2.334 58 V HA 0.349 4.469 4.120 -0.001 0.000 0.281 58 V C -0.006 176.114 176.094 0.043 0.000 1.016 58 V CA -0.610 61.730 62.300 0.067 0.000 0.832 58 V CB 1.640 33.537 31.823 0.123 0.000 0.999 58 V HN 0.643 nan 8.190 nan 0.000 0.439 59 V N 7.200 127.130 119.914 0.026 0.000 2.455 59 V HA 0.385 4.505 4.120 -0.001 0.000 0.273 59 V C 0.357 176.449 176.094 -0.003 0.000 1.045 59 V CA 0.048 62.355 62.300 0.013 0.000 0.976 59 V CB 0.733 32.556 31.823 0.001 0.000 0.993 59 V HN 0.807 nan 8.190 nan 0.000 0.475 60 I N 1.860 122.409 120.570 -0.035 0.000 3.709 60 I HA 0.531 4.701 4.170 -0.001 0.000 0.274 60 I C 1.432 177.506 176.117 -0.072 0.000 1.240 60 I CA -0.596 60.674 61.300 -0.050 0.000 1.076 60 I CB 1.177 39.140 38.000 -0.061 0.000 1.389 60 I HN 0.356 nan 8.210 nan 0.000 0.529 61 S N -0.050 115.608 115.700 -0.071 0.000 2.372 61 S HA -0.184 4.286 4.470 -0.001 0.000 0.227 61 S C 1.066 175.616 174.600 -0.082 0.000 1.044 61 S CA 2.121 60.283 58.200 -0.062 0.000 1.050 61 S CB -0.457 62.712 63.200 -0.052 0.000 0.901 61 S HN 0.733 nan 8.310 nan 0.000 0.447 62 E N -0.519 119.599 120.200 -0.137 0.000 2.789 62 E HA 0.210 4.559 4.350 -0.001 0.000 0.217 62 E C -0.065 176.342 176.600 -0.321 0.000 0.970 62 E CA 0.101 56.402 56.400 -0.166 0.000 1.201 62 E CB 1.083 30.704 29.700 -0.133 0.000 1.069 62 E HN 0.472 nan 8.360 nan 0.000 0.499 63 S N 0.020 115.487 115.700 -0.390 0.000 3.407 63 S HA 0.358 4.828 4.470 -0.001 0.000 0.315 63 S C -1.023 173.352 174.600 -0.375 0.000 1.211 63 S CA -0.964 56.811 58.200 -0.709 0.000 1.148 63 S CB 1.501 63.774 63.200 -1.545 0.000 1.511 63 S HN 0.256 nan 8.310 nan 0.000 0.604 64 H N -0.559 118.297 119.070 -0.356 0.000 3.042 64 H HA 0.675 5.231 4.556 -0.001 0.000 0.346 64 H C -1.987 173.294 175.328 -0.079 0.000 1.294 64 H CA -1.185 54.771 56.048 -0.153 0.000 1.141 64 H CB 0.838 30.542 29.762 -0.097 0.000 1.872 64 H HN 0.662 nan 8.280 nan 0.000 0.541 65 L N 2.053 123.361 121.223 0.141 0.000 2.341 65 L HA 0.534 4.873 4.340 -0.001 0.000 0.278 65 L C -0.060 176.870 176.870 0.101 0.000 1.005 65 L CA -0.704 54.206 54.840 0.116 0.000 0.818 65 L CB 2.069 44.165 42.059 0.063 0.000 1.259 65 L HN 0.893 nan 8.230 nan 0.000 0.418 66 T N 0.559 115.158 114.554 0.074 0.000 2.906 66 T HA 0.790 5.140 4.350 -0.001 0.000 0.295 66 T C -0.776 173.819 174.700 -0.176 0.000 1.075 66 T CA -0.732 61.313 62.100 -0.092 0.000 1.005 66 T CB 2.618 71.455 68.868 -0.051 0.000 1.136 66 T HN 0.551 nan 8.240 nan 0.000 0.498 67 I N 1.147 121.471 120.570 -0.411 0.000 2.692 67 I HA 0.480 4.649 4.170 -0.001 0.000 0.293 67 I C -1.626 174.064 176.117 -0.711 0.000 1.200 67 I CA -0.760 60.314 61.300 -0.375 0.000 1.036 67 I CB 1.711 39.609 38.000 -0.169 0.000 1.258 67 I HN 0.820 nan 8.210 nan 0.000 0.421 68 H N 4.997 124.042 119.070 -0.042 0.000 2.744 68 H HA 0.386 4.942 4.556 -0.001 0.000 0.339 68 H C -0.777 174.518 175.328 -0.056 0.000 1.004 68 H CA -0.552 55.438 56.048 -0.096 0.000 1.257 68 H CB 2.042 31.774 29.762 -0.051 0.000 1.552 68 H HN 0.609 nan 8.280 nan 0.000 0.522 69 T N -0.030 114.469 114.554 -0.091 0.000 2.888 69 T HA 0.379 4.729 4.350 -0.001 0.000 0.284 69 T C -0.343 174.332 174.700 -0.041 0.000 1.017 69 T CA -0.816 61.315 62.100 0.052 0.000 1.022 69 T CB 1.584 70.482 68.868 0.050 0.000 1.013 69 T HN 0.538 nan 8.240 nan 0.000 0.465 70 W N 2.766 124.181 121.300 0.191 0.000 2.433 70 W HA 0.287 4.947 4.660 -0.001 0.000 0.288 70 W C -2.501 174.121 176.519 0.172 0.000 0.986 70 W CA -2.217 55.281 57.345 0.255 0.000 1.680 70 W CB 1.562 31.297 29.460 0.459 0.000 1.615 70 W HN 0.632 nan 8.180 nan 0.000 0.416 71 P HA -0.264 nan 4.420 nan 0.000 0.216 71 P C 1.756 179.054 177.300 -0.004 0.000 1.150 71 P CA 2.089 65.242 63.100 0.087 0.000 0.843 71 P CB 0.186 31.891 31.700 0.008 0.000 0.787 72 E N -1.075 119.058 120.200 -0.112 0.000 2.333 72 E HA -0.194 4.155 4.350 -0.001 0.000 0.198 72 E C 0.581 176.998 176.600 -0.305 0.000 1.007 72 E CA 1.426 57.641 56.400 -0.307 0.000 0.845 72 E CB -0.829 28.597 29.700 -0.457 0.000 0.766 72 E HN 0.354 nan 8.360 nan 0.000 0.507 73 Y N -0.307 120.128 120.300 0.224 0.000 2.500 73 Y HA 0.415 4.964 4.550 -0.001 0.000 0.246 73 Y C 1.609 177.652 175.900 0.238 0.000 1.146 73 Y CA -0.292 57.932 58.100 0.207 0.000 1.230 73 Y CB 0.928 39.513 38.460 0.208 0.000 1.214 73 Y HN 0.170 nan 8.280 nan 0.000 0.526 74 G N 0.291 109.289 108.800 0.330 0.000 2.168 74 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.257 74 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.257 74 G C -0.238 174.884 174.900 0.369 0.000 0.997 74 G CA 0.514 45.788 45.100 0.289 0.000 0.708 74 G HN 0.431 nan 8.290 nan 0.000 0.520 75 Y N 0.538 121.028 120.300 0.317 0.000 2.409 75 Y HA 0.697 5.247 4.550 -0.001 0.000 0.339 75 Y C -0.130 175.962 175.900 0.320 0.000 1.033 75 Y CA -0.856 57.413 58.100 0.281 0.000 1.094 75 Y CB 1.828 40.431 38.460 0.239 0.000 1.210 75 Y HN 0.756 nan 8.280 nan 0.000 0.456 76 A N 3.998 126.425 122.820 -0.656 0.000 2.393 76 A HA 0.837 5.156 4.320 -0.001 0.000 0.306 76 A C -1.454 175.558 177.584 -0.953 0.000 1.050 76 A CA -0.462 51.220 52.037 -0.592 0.000 0.724 76 A CB 0.785 19.636 19.000 -0.248 0.000 1.248 76 A HN 1.208 nan 8.150 nan 0.000 0.424 77 A N 2.657 125.187 122.820 -0.484 0.000 2.260 77 A HA 0.678 4.998 4.320 -0.001 0.000 0.312 77 A C -0.449 177.077 177.584 -0.096 0.000 1.321 77 A CA -0.117 51.843 52.037 -0.128 0.000 0.928 77 A CB -0.354 18.810 19.000 0.273 0.000 1.158 77 A HN 0.716 nan 8.150 nan 0.000 0.542 78 I N 1.977 122.438 120.570 -0.183 0.000 2.474 78 I HA 0.376 4.545 4.170 -0.001 0.000 0.294 78 I C -1.102 174.997 176.117 -0.029 0.000 1.005 78 I CA -0.520 60.662 61.300 -0.196 0.000 1.113 78 I CB 2.442 40.149 38.000 -0.489 0.000 1.289 78 I HN 0.568 nan 8.210 nan 0.000 0.436 79 D N 6.405 126.838 120.400 0.056 0.000 2.629 79 D HA 0.571 5.211 4.640 -0.001 0.000 0.250 79 D C -1.036 175.346 176.300 0.137 0.000 1.126 79 D CA -0.204 53.911 54.000 0.191 0.000 0.852 79 D CB 2.119 43.142 40.800 0.372 0.000 1.335 79 D HN 0.242 nan 8.370 nan 0.000 0.518 80 L N 2.898 124.194 121.223 0.122 0.000 2.401 80 L HA 0.420 4.759 4.340 -0.001 0.000 0.263 80 L C -1.229 175.672 176.870 0.051 0.000 1.004 80 L CA -0.859 54.005 54.840 0.041 0.000 0.881 80 L CB 0.778 42.827 42.059 -0.017 0.000 1.219 80 L HN 0.278 nan 8.230 nan 0.000 0.441 81 F N 3.527 123.296 119.950 -0.302 0.000 2.375 81 F HA 0.654 5.180 4.527 -0.001 0.000 0.361 81 F C 0.065 175.704 175.800 -0.269 0.000 1.117 81 F CA -0.985 56.760 58.000 -0.425 0.000 1.037 81 F CB 1.239 39.666 39.000 -0.956 0.000 1.192 81 F HN 0.412 nan 8.300 nan 0.000 0.452 82 T N 2.704 117.340 114.554 0.136 0.000 2.908 82 T HA 0.747 5.096 4.350 -0.001 0.000 0.290 82 T C -0.898 173.832 174.700 0.049 0.000 1.034 82 T CA -0.669 61.426 62.100 -0.009 0.000 1.010 82 T CB 1.327 70.199 68.868 0.008 0.000 1.068 82 T HN 0.618 nan 8.240 nan 0.000 0.481 83 C N 0.923 120.207 119.300 -0.026 0.000 2.507 83 C HA 1.010 5.470 4.460 -0.001 0.000 0.319 83 C C 0.862 175.866 174.990 0.023 0.000 1.208 83 C CA 0.245 59.275 59.018 0.019 0.000 1.619 83 C CB 0.475 28.202 27.740 -0.022 0.000 2.230 83 C HN 1.646 nan 8.230 nan 0.000 0.492 84 G N 2.130 110.961 108.800 0.051 0.000 2.895 84 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.686 84 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.686 84 G C 0.260 175.187 174.900 0.045 0.000 1.108 84 G CA 0.140 45.268 45.100 0.046 0.000 0.761 84 G HN 0.925 nan 8.290 nan 0.000 0.611 85 E N 0.607 120.837 120.200 0.049 0.000 2.209 85 E HA -0.204 4.146 4.350 -0.001 0.000 0.196 85 E C 1.826 178.446 176.600 0.034 0.000 0.993 85 E CA 1.739 58.167 56.400 0.046 0.000 0.819 85 E CB -0.031 29.697 29.700 0.047 0.000 0.745 85 E HN 0.643 nan 8.360 nan 0.000 0.477 86 D N -0.142 120.273 120.400 0.024 0.000 2.347 86 D HA -0.043 4.597 4.640 -0.001 0.000 0.215 86 D C 0.538 176.840 176.300 0.004 0.000 0.976 86 D CA 0.164 54.170 54.000 0.010 0.000 0.884 86 D CB 0.174 40.975 40.800 0.001 0.000 0.915 86 D HN -0.038 nan 8.370 nan 0.000 0.526 87 V N 0.931 120.855 119.914 0.016 0.000 2.531 87 V HA 0.248 4.368 4.120 -0.001 0.000 0.301 87 V C -1.084 175.035 176.094 0.043 0.000 1.034 87 V CA -0.971 61.336 62.300 0.013 0.000 0.865 87 V CB 2.267 34.089 31.823 -0.000 0.000 0.995 87 V HN -0.110 nan 8.190 nan 0.000 0.424 88 D N 6.625 127.057 120.400 0.053 0.000 2.454 88 D HA 0.415 5.054 4.640 -0.001 0.000 0.247 88 D C -1.563 174.808 176.300 0.118 0.000 1.129 88 D CA -2.034 52.032 54.000 0.109 0.000 0.877 88 D CB 2.670 43.545 40.800 0.124 0.000 1.082 88 D HN 0.232 nan 8.370 nan 0.000 0.537 89 P HA -0.062 nan 4.420 nan 0.000 0.223 89 P C 1.196 178.500 177.300 0.007 0.000 1.151 89 P CA 0.550 63.647 63.100 -0.005 0.000 0.787 89 P CB 0.131 31.768 31.700 -0.104 0.000 0.788 90 W N 1.435 122.810 121.300 0.124 0.000 2.425 90 W HA 0.006 4.666 4.660 0.001 0.000 0.277 90 W C 2.365 179.030 176.519 0.244 0.000 1.231 90 W CA 0.777 58.235 57.345 0.189 0.000 1.248 90 W CB -0.613 28.909 29.460 0.102 0.000 1.117 90 W HN -0.019 nan 8.180 nan 0.000 0.568 91 K N -0.098 120.503 120.400 0.336 0.000 2.148 91 K HA -0.056 4.264 4.320 -0.001 0.000 0.204 91 K C 2.256 178.981 176.600 0.209 0.000 1.050 91 K CA 1.251 57.679 56.287 0.235 0.000 0.942 91 K CB -0.453 32.130 32.500 0.139 0.000 0.724 91 K HN 0.114 nan 8.250 nan 0.000 0.446 92 A N 1.334 124.260 122.820 0.177 0.000 1.898 92 A HA -0.150 4.170 4.320 -0.001 0.000 0.216 92 A C 1.977 179.681 177.584 0.201 0.000 1.181 92 A CA 0.954 53.082 52.037 0.152 0.000 0.620 92 A CB -0.649 18.406 19.000 0.091 0.000 0.819 92 A HN 0.368 nan 8.150 nan 0.000 0.442 93 F N 1.030 121.052 119.950 0.119 0.000 2.065 93 F HA -0.226 4.300 4.527 -0.001 0.000 0.298 93 F C 2.134 178.094 175.800 0.267 0.000 1.112 93 F CA 2.420 60.530 58.000 0.183 0.000 1.212 93 F CB -0.428 38.634 39.000 0.104 0.000 0.975 93 F HN 0.417 nan 8.300 nan 0.000 0.476 94 E N -1.097 119.110 120.200 0.011 0.000 2.051 94 E HA -0.338 4.012 4.350 -0.001 0.000 0.192 94 E C 2.253 178.793 176.600 -0.099 0.000 0.991 94 E CA 1.505 57.828 56.400 -0.129 0.000 0.799 94 E CB -0.470 29.323 29.700 0.155 0.000 0.748 94 E HN 0.703 nan 8.360 nan 0.000 0.449 95 H N 0.219 119.272 119.070 -0.028 0.000 2.319 95 H HA -0.099 4.456 4.556 -0.001 0.000 0.299 95 H C 2.075 177.392 175.328 -0.018 0.000 1.092 95 H CA 2.050 58.095 56.048 -0.006 0.000 1.302 95 H CB -0.145 29.638 29.762 0.036 0.000 1.373 95 H HN 0.139 nan 8.280 nan 0.000 0.497 96 L N 0.110 121.366 121.223 0.054 0.000 2.093 96 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 96 L C 2.701 179.641 176.870 0.118 0.000 1.085 96 L CA 1.084 55.976 54.840 0.087 0.000 0.755 96 L CB -0.431 41.710 42.059 0.136 0.000 0.904 96 L HN 0.228 nan 8.230 nan 0.000 0.435 97 K N 1.143 121.482 120.400 -0.101 0.000 2.044 97 K HA -0.218 4.101 4.320 -0.001 0.000 0.210 97 K C 2.023 178.487 176.600 -0.228 0.000 1.049 97 K CA 1.764 57.824 56.287 -0.378 0.000 0.927 97 K CB -0.023 32.018 32.500 -0.764 0.000 0.713 97 K HN 0.311 nan 8.250 nan 0.000 0.443 98 K N -0.398 119.871 120.400 -0.217 0.000 2.103 98 K HA -0.010 4.310 4.320 -0.001 0.000 0.204 98 K C 2.139 178.638 176.600 -0.169 0.000 1.052 98 K CA 0.943 57.123 56.287 -0.178 0.000 0.945 98 K CB -0.079 32.315 32.500 -0.176 0.000 0.722 98 K HN 0.137 nan 8.250 nan 0.000 0.443 99 A N 0.733 123.420 122.820 -0.222 0.000 1.969 99 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 99 A C 1.821 179.373 177.584 -0.053 0.000 1.169 99 A CA 1.299 53.236 52.037 -0.168 0.000 0.635 99 A CB -0.163 18.715 19.000 -0.203 0.000 0.810 99 A HN 0.103 nan 8.150 nan 0.000 0.445 100 L N -1.510 119.713 121.223 0.000 0.000 2.554 100 L HA 0.177 4.516 4.340 -0.001 0.000 0.225 100 L C 0.545 177.433 176.870 0.030 0.000 1.104 100 L CA 0.723 55.598 54.840 0.059 0.000 0.866 100 L CB -0.200 41.970 42.059 0.185 0.000 1.047 100 L HN 0.381 nan 8.230 nan 0.000 0.468 101 K N -0.703 119.683 120.400 -0.023 0.000 3.117 101 K HA -0.184 4.135 4.320 -0.001 0.000 0.269 101 K C 0.404 176.986 176.600 -0.029 0.000 1.098 101 K CA 0.444 56.711 56.287 -0.034 0.000 0.785 101 K CB -2.090 30.403 32.500 -0.012 0.000 1.242 101 K HN 0.297 nan 8.250 nan 0.000 0.491 102 A N 1.263 124.034 122.820 -0.081 0.000 2.511 102 A HA 0.062 4.382 4.320 -0.001 0.000 0.242 102 A C 1.080 178.626 177.584 -0.062 0.000 1.069 102 A CA 0.165 52.153 52.037 -0.083 0.000 0.763 102 A CB 0.295 19.103 19.000 -0.320 0.000 1.001 102 A HN 0.365 nan 8.150 nan 0.000 0.498 103 K N 0.510 120.923 120.400 0.021 0.000 2.379 103 K HA 0.087 4.406 4.320 -0.001 0.000 0.194 103 K C 0.666 177.302 176.600 0.061 0.000 1.031 103 K CA 0.554 56.861 56.287 0.034 0.000 1.037 103 K CB 0.349 32.880 32.500 0.051 0.000 0.824 103 K HN 0.686 nan 8.250 nan 0.000 0.516 104 R N 0.857 121.424 120.500 0.111 0.000 2.535 104 R HA 0.236 4.575 4.340 -0.001 0.000 0.274 104 R C -1.756 174.699 176.300 0.257 0.000 1.090 104 R CA -0.569 55.644 56.100 0.189 0.000 0.930 104 R CB 1.857 32.287 30.300 0.216 0.000 1.223 104 R HN -0.051 nan 8.270 nan 0.000 0.441 105 V N 0.030 120.080 119.914 0.226 0.000 3.007 105 V HA 0.638 4.757 4.120 -0.001 0.000 0.311 105 V C -1.311 174.986 176.094 0.339 0.000 1.120 105 V CA -0.743 61.700 62.300 0.237 0.000 0.980 105 V CB 1.988 33.882 31.823 0.119 0.000 1.033 105 V HN 0.878 nan 8.190 nan 0.000 0.429 106 H N 2.235 121.461 119.070 0.260 0.000 2.689 106 H HA 0.811 5.366 4.556 -0.001 0.000 0.346 106 H C -2.058 173.356 175.328 0.143 0.000 1.037 106 H CA -0.389 55.779 56.048 0.199 0.000 1.234 106 H CB 2.196 32.099 29.762 0.236 0.000 1.572 106 H HN 0.704 nan 8.280 nan 0.000 0.524 107 V N 5.944 125.653 119.914 -0.342 0.000 2.638 107 V HA 0.281 4.400 4.120 -0.001 0.000 0.306 107 V C -0.124 175.770 176.094 -0.334 0.000 1.052 107 V CA -0.897 61.267 62.300 -0.228 0.000 0.885 107 V CB 1.760 33.454 31.823 -0.215 0.000 0.999 107 V HN 0.582 nan 8.190 nan 0.000 0.424 108 V N 1.171 120.933 119.914 -0.253 0.000 2.513 108 V HA 0.715 4.835 4.120 -0.001 0.000 0.299 108 V C -0.358 175.524 176.094 -0.354 0.000 1.035 108 V CA -0.669 61.462 62.300 -0.282 0.000 0.889 108 V CB 1.748 33.385 31.823 -0.310 0.000 0.988 108 V HN 0.978 nan 8.190 nan 0.000 0.440 109 E N 3.360 123.413 120.200 -0.245 0.000 2.109 109 E HA 0.368 4.718 4.350 -0.001 0.000 0.278 109 E C -0.900 175.569 176.600 -0.217 0.000 0.954 109 E CA -0.666 55.625 56.400 -0.181 0.000 0.779 109 E CB 0.624 30.360 29.700 0.060 0.000 1.093 109 E HN 0.894 nan 8.360 nan 0.000 0.401 110 H N 2.952 121.951 119.070 -0.117 0.000 2.472 110 H HA 0.237 4.793 4.556 -0.000 0.000 0.335 110 H C -0.425 174.848 175.328 -0.091 0.000 1.136 110 H CA -0.451 55.522 56.048 -0.124 0.000 1.264 110 H CB 1.253 30.886 29.762 -0.216 0.000 1.486 110 H HN 0.577 nan 8.280 nan 0.000 0.517 111 E N 2.397 122.632 120.200 0.058 0.000 2.259 111 E HA 0.212 4.562 4.350 -0.001 0.000 0.281 111 E C -0.025 176.545 176.600 -0.051 0.000 1.027 111 E CA -0.702 55.692 56.400 -0.010 0.000 0.838 111 E CB 0.981 30.663 29.700 -0.031 0.000 1.066 111 E HN 0.170 nan 8.360 nan 0.000 0.401 112 R N 1.328 121.780 120.500 -0.079 0.000 2.387 112 R HA 0.360 4.699 4.340 -0.001 0.000 0.314 112 R C 0.211 176.512 176.300 0.001 0.000 0.958 112 R CA -0.724 55.317 56.100 -0.099 0.000 0.846 112 R CB 1.187 31.309 30.300 -0.297 0.000 1.147 112 R HN 0.870 nan 8.270 nan 0.000 0.447 113 G N 3.246 112.054 108.800 0.013 0.000 2.368 113 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.290 113 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.290 113 G C 0.004 174.922 174.900 0.031 0.000 1.098 113 G CA -0.234 44.899 45.100 0.055 0.000 1.073 113 G HN 0.531 nan 8.290 nan 0.000 0.511 114 R N -0.687 119.811 120.500 -0.003 0.000 2.585 114 R HA 0.153 4.493 4.340 -0.001 0.000 0.275 114 R C 1.276 177.631 176.300 0.091 0.000 1.018 114 R CA -0.278 55.801 56.100 -0.034 0.000 1.072 114 R CB 0.287 30.577 30.300 -0.017 0.000 0.953 114 R HN 0.353 nan 8.270 nan 0.000 0.419 115 Y N 1.499 121.814 120.300 0.024 0.000 2.207 115 Y HA -0.221 4.328 4.550 -0.001 0.000 0.287 115 Y C 1.953 177.863 175.900 0.017 0.000 1.156 115 Y CA 1.554 59.667 58.100 0.021 0.000 1.182 115 Y CB -0.474 37.998 38.460 0.021 0.000 0.979 115 Y HN 0.657 nan 8.280 nan 0.000 0.521 116 D N -0.816 119.683 120.400 0.165 0.000 2.363 116 D HA -0.087 4.553 4.640 -0.001 0.000 0.226 116 D C 1.130 177.471 176.300 0.068 0.000 1.020 116 D CA 0.669 54.727 54.000 0.096 0.000 0.892 116 D CB -0.157 40.684 40.800 0.069 0.000 0.900 116 D HN 0.293 nan 8.370 nan 0.000 0.531 117 E N 0.155 120.399 120.200 0.072 0.000 2.413 117 E HA 0.187 4.537 4.350 -0.001 0.000 0.203 117 E C 1.410 178.042 176.600 0.054 0.000 0.957 117 E CA -0.061 56.370 56.400 0.050 0.000 0.950 117 E CB 1.017 30.738 29.700 0.036 0.000 0.957 117 E HN 0.543 nan 8.360 nan 0.000 0.497 118 I N 0.000 120.615 120.570 0.076 0.000 2.984 118 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 118 I CA 0.000 61.341 61.300 0.068 0.000 1.566 118 I CB 0.000 38.058 38.000 0.096 0.000 1.214 118 I HN 0.000 nan 8.210 nan 0.000 0.494