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 3bfh_1_A DATA FIRST_RESID 4 DATA SEQUENCE WVPPEVFDLV AEDKARcMSE HGTTQAQIDD VDKGNLVNEP SITcYMYcLL DATA SEQUENCE EAFSLVDDEA NVDEDIMLGL LPDQLQERAQ SVMGKcLPTS GSDNcNKIYN DATA SEQUENCE LAKcVQESAP DVWFVI 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 4 W HA 0.000 nan 4.660 nan 0.000 0.303 4 W C 0.000 176.427 176.519 -0.154 0.000 1.175 4 W CA 0.000 57.262 57.345 -0.138 0.000 1.226 4 W CB 0.000 29.380 29.460 -0.134 0.000 1.126 5 V N 6.464 125.885 119.914 -0.823 0.000 2.470 5 V HA 0.353 4.454 4.120 -0.032 0.000 0.276 5 V C -1.576 174.403 176.094 -0.191 0.000 1.040 5 V CA -1.025 60.858 62.300 -0.696 0.000 1.008 5 V CB 0.661 31.808 31.823 -1.127 0.000 0.990 5 V HN -0.184 nan 8.190 nan 0.000 0.477 6 P HA 0.334 nan 4.420 nan 0.000 0.275 6 P C -2.327 175.030 177.300 0.096 0.000 1.228 6 P CA -1.718 61.394 63.100 0.019 0.000 0.786 6 P CB 0.160 31.875 31.700 0.026 0.000 0.927 7 P HA -0.145 nan 4.420 nan 0.000 0.220 7 P C 0.999 178.422 177.300 0.206 0.000 1.148 7 P CA 1.240 64.462 63.100 0.204 0.000 0.803 7 P CB 0.092 31.829 31.700 0.063 0.000 0.782 8 E N -0.506 119.754 120.200 0.099 0.000 2.160 8 E HA -0.122 4.209 4.350 -0.032 0.000 0.195 8 E C 1.954 178.574 176.600 0.033 0.000 0.991 8 E CA 0.825 57.261 56.400 0.060 0.000 0.810 8 E CB -1.287 28.431 29.700 0.030 0.000 0.742 8 E HN 0.061 nan 8.360 nan 0.000 0.466 9 V N 0.294 120.195 119.914 -0.022 0.000 2.490 9 V HA -0.237 3.864 4.120 -0.032 0.000 0.250 9 V C 1.690 177.644 176.094 -0.233 0.000 1.061 9 V CA 1.520 63.707 62.300 -0.188 0.000 1.064 9 V CB -0.546 31.084 31.823 -0.321 0.000 0.670 9 V HN 0.215 nan 8.190 nan 0.000 0.461 10 F N 0.489 120.415 119.950 -0.038 0.000 2.146 10 F HA -0.150 4.358 4.527 -0.031 0.000 0.298 10 F C 2.269 178.064 175.800 -0.007 0.000 1.096 10 F CA 1.991 59.977 58.000 -0.023 0.000 1.275 10 F CB -0.441 38.547 39.000 -0.019 0.000 1.008 10 F HN 0.187 nan 8.300 nan 0.000 0.480 11 D N -0.105 120.384 120.400 0.147 0.000 2.183 11 D HA -0.110 4.511 4.640 -0.032 0.000 0.203 11 D C 2.147 178.488 176.300 0.068 0.000 0.969 11 D CA 0.614 54.671 54.000 0.095 0.000 0.842 11 D CB -0.129 40.717 40.800 0.077 0.000 0.957 11 D HN 0.030 nan 8.370 nan 0.000 0.484 12 L N 0.154 121.399 121.223 0.037 0.000 2.013 12 L HA -0.158 4.163 4.340 -0.032 0.000 0.212 12 L C 2.378 179.317 176.870 0.115 0.000 1.073 12 L CA 1.526 56.396 54.840 0.050 0.000 0.753 12 L CB -0.527 41.515 42.059 -0.029 0.000 0.890 12 L HN 0.176 nan 8.230 nan 0.000 0.432 13 V N -4.057 115.869 119.914 0.020 0.000 3.541 13 V HA 0.190 4.291 4.120 -0.032 0.000 0.267 13 V C 2.241 178.414 176.094 0.131 0.000 1.213 13 V CA 0.782 63.141 62.300 0.098 0.000 1.149 13 V CB -0.887 30.866 31.823 -0.118 0.000 0.822 13 V HN 0.291 nan 8.190 nan 0.000 0.462 14 A N 0.929 123.812 122.820 0.105 0.000 1.908 14 A HA -0.259 4.042 4.320 -0.032 0.000 0.218 14 A C 2.255 179.896 177.584 0.095 0.000 1.181 14 A CA 2.244 54.342 52.037 0.101 0.000 0.627 14 A CB -0.589 18.465 19.000 0.089 0.000 0.818 14 A HN 0.711 nan 8.150 nan 0.000 0.445 15 E N -0.331 119.922 120.200 0.088 0.000 2.047 15 E HA -0.205 4.126 4.350 -0.032 0.000 0.191 15 E C 1.379 178.017 176.600 0.063 0.000 0.987 15 E CA 1.275 57.713 56.400 0.063 0.000 0.799 15 E CB -0.145 29.582 29.700 0.044 0.000 0.752 15 E HN 0.584 nan 8.360 nan 0.000 0.449 16 D N 0.319 120.764 120.400 0.075 0.000 2.178 16 D HA -0.170 4.451 4.640 -0.032 0.000 0.201 16 D C 1.863 178.223 176.300 0.099 0.000 0.980 16 D CA 0.868 54.902 54.000 0.056 0.000 0.842 16 D CB -0.082 40.736 40.800 0.030 0.000 0.948 16 D HN 0.185 nan 8.370 nan 0.000 0.472 17 K N 1.168 121.652 120.400 0.140 0.000 2.026 17 K HA -0.129 4.172 4.320 -0.032 0.000 0.208 17 K C 2.125 178.851 176.600 0.210 0.000 1.048 17 K CA 1.313 57.728 56.287 0.214 0.000 0.929 17 K CB -0.029 32.590 32.500 0.200 0.000 0.713 17 K HN -0.035 nan 8.250 nan 0.000 0.439 18 A N 1.867 124.764 122.820 0.129 0.000 1.883 18 A HA -0.235 4.066 4.320 -0.032 0.000 0.217 18 A C 2.207 179.844 177.584 0.088 0.000 1.186 18 A CA 1.899 53.991 52.037 0.092 0.000 0.624 18 A CB -0.722 18.315 19.000 0.061 0.000 0.822 18 A HN 0.501 nan 8.150 nan 0.000 0.444 19 R N -0.664 119.881 120.500 0.076 0.000 2.073 19 R HA -0.157 4.163 4.340 -0.032 0.000 0.234 19 R C 2.178 178.526 176.300 0.080 0.000 1.134 19 R CA 2.050 58.181 56.100 0.052 0.000 0.952 19 R CB -0.853 29.462 30.300 0.026 0.000 0.850 19 R HN 0.526 nan 8.270 nan 0.000 0.433 20 c N 0.796 119.487 118.600 0.151 0.000 2.413 20 c HA -0.070 4.480 4.570 -0.032 0.000 0.276 20 c C 2.741 177.068 174.090 0.395 0.000 1.248 20 c CA 0.890 57.386 56.329 0.279 0.000 1.742 20 c CB -0.804 41.829 42.510 0.206 0.000 2.017 20 c HN 0.589 nan 8.230 nan 0.000 0.481 21 M N 0.177 119.976 119.600 0.332 0.000 2.132 21 M HA -0.143 4.318 4.480 -0.032 0.000 0.263 21 M C 2.527 178.885 176.300 0.097 0.000 1.065 21 M CA 1.841 57.251 55.300 0.185 0.000 1.122 21 M CB -0.616 32.020 32.600 0.059 0.000 1.365 21 M HN 0.466 nan 8.290 nan 0.000 0.411 22 S N 0.351 116.087 115.700 0.059 0.000 2.368 22 S HA -0.154 4.297 4.470 -0.032 0.000 0.224 22 S C 1.672 176.245 174.600 -0.045 0.000 1.029 22 S CA 1.400 59.606 58.200 0.009 0.000 0.988 22 S CB -0.176 63.027 63.200 0.005 0.000 0.838 22 S HN 0.456 nan 8.310 nan 0.000 0.462 23 E N -0.506 119.623 120.200 -0.117 0.000 2.118 23 E HA -0.150 4.180 4.350 -0.032 0.000 0.195 23 E C 1.520 177.853 176.600 -0.444 0.000 0.992 23 E CA 1.298 57.493 56.400 -0.342 0.000 0.804 23 E CB -0.118 29.233 29.700 -0.582 0.000 0.741 23 E HN 0.663 nan 8.360 nan 0.000 0.458 24 H N -1.765 117.353 119.070 0.079 0.000 2.705 24 H HA 0.212 4.739 4.556 -0.048 0.000 0.269 24 H C 1.166 176.526 175.328 0.053 0.000 0.998 24 H CA 0.759 56.854 56.048 0.079 0.000 1.193 24 H CB 1.441 31.279 29.762 0.127 0.000 1.485 24 H HN 0.301 nan 8.280 nan 0.000 0.521 25 G N 1.940 110.795 108.800 0.092 0.000 2.147 25 G HA2 -0.281 3.660 3.960 -0.032 0.000 0.244 25 G HA3 -0.281 3.660 3.960 -0.032 0.000 0.244 25 G C 0.221 175.147 174.900 0.044 0.000 1.005 25 G CA 0.499 45.631 45.100 0.055 0.000 0.713 25 G HN 0.345 nan 8.290 nan 0.000 0.515 26 T N 1.498 116.081 114.554 0.048 0.000 2.884 26 T HA 0.520 4.850 4.350 -0.032 0.000 0.298 26 T C 0.909 175.564 174.700 -0.075 0.000 0.998 26 T CA 0.632 62.713 62.100 -0.032 0.000 1.124 26 T CB 1.501 70.292 68.868 -0.129 0.000 0.931 26 T HN 0.979 nan 8.240 nan 0.000 0.531 27 T N 0.419 114.923 114.554 -0.083 0.000 2.943 27 T HA 0.320 4.650 4.350 -0.032 0.000 0.284 27 T C 1.177 175.807 174.700 -0.117 0.000 1.015 27 T CA -0.853 61.200 62.100 -0.077 0.000 1.042 27 T CB 1.618 70.460 68.868 -0.043 0.000 1.055 27 T HN 0.381 nan 8.240 nan 0.000 0.500 28 Q N 1.633 121.377 119.800 -0.092 0.000 2.124 28 Q HA 0.008 4.329 4.340 -0.032 0.000 0.202 28 Q C 2.307 178.269 176.000 -0.064 0.000 0.977 28 Q CA 2.304 58.053 55.803 -0.089 0.000 0.850 28 Q CB -1.082 27.624 28.738 -0.053 0.000 0.901 28 Q HN 0.942 nan 8.270 nan 0.000 0.429 29 A N 0.054 122.848 122.820 -0.043 0.000 1.978 29 A HA -0.256 4.045 4.320 -0.032 0.000 0.220 29 A C 2.006 179.579 177.584 -0.018 0.000 1.170 29 A CA 1.688 53.712 52.037 -0.022 0.000 0.636 29 A CB -0.529 18.463 19.000 -0.013 0.000 0.810 29 A HN 0.573 nan 8.150 nan 0.000 0.448 30 Q N -0.723 119.056 119.800 -0.035 0.000 2.119 30 Q HA -0.068 4.253 4.340 -0.032 0.000 0.201 30 Q C 2.007 177.995 176.000 -0.021 0.000 0.972 30 Q CA 1.392 57.182 55.803 -0.022 0.000 0.847 30 Q CB -0.246 28.470 28.738 -0.037 0.000 0.903 30 Q HN 0.768 nan 8.270 nan 0.000 0.433 31 I N 0.934 121.457 120.570 -0.080 0.000 2.202 31 I HA -0.252 3.898 4.170 -0.032 0.000 0.242 31 I C 1.518 177.626 176.117 -0.016 0.000 1.091 31 I CA 0.933 62.187 61.300 -0.077 0.000 1.368 31 I CB -0.274 37.624 38.000 -0.169 0.000 1.058 31 I HN 0.109 nan 8.210 nan 0.000 0.410 32 D N 0.755 121.148 120.400 -0.012 0.000 2.158 32 D HA -0.225 4.396 4.640 -0.032 0.000 0.197 32 D C 1.748 178.078 176.300 0.049 0.000 0.995 32 D CA 1.362 55.372 54.000 0.017 0.000 0.846 32 D CB -0.379 40.427 40.800 0.010 0.000 0.941 32 D HN 0.290 nan 8.370 nan 0.000 0.456 33 D N -0.211 120.220 120.400 0.052 0.000 2.103 33 D HA -0.083 4.538 4.640 -0.032 0.000 0.199 33 D C 2.160 178.538 176.300 0.130 0.000 0.978 33 D CA 0.336 54.383 54.000 0.078 0.000 0.829 33 D CB 0.024 40.861 40.800 0.062 0.000 0.981 33 D HN -0.030 nan 8.370 nan 0.000 0.464 34 V N 0.685 120.688 119.914 0.149 0.000 2.332 34 V HA -0.243 3.857 4.120 -0.032 0.000 0.248 34 V C 2.097 178.403 176.094 0.354 0.000 1.055 34 V CA 2.011 64.469 62.300 0.263 0.000 1.038 34 V CB -0.579 31.404 31.823 0.266 0.000 0.651 34 V HN 0.194 nan 8.190 nan 0.000 0.450 35 D N 0.165 120.665 120.400 0.166 0.000 2.190 35 D HA -0.202 4.419 4.640 -0.032 0.000 0.200 35 D C 1.930 178.356 176.300 0.210 0.000 0.992 35 D CA 1.313 55.374 54.000 0.103 0.000 0.854 35 D CB -0.096 40.726 40.800 0.036 0.000 0.936 35 D HN 0.381 nan 8.370 nan 0.000 0.462 36 K N -1.422 119.096 120.400 0.196 0.000 2.458 36 K HA 0.319 4.620 4.320 -0.032 0.000 0.194 36 K C 1.021 177.744 176.600 0.205 0.000 1.024 36 K CA 0.478 56.872 56.287 0.179 0.000 1.108 36 K CB 0.698 33.266 32.500 0.113 0.000 0.846 36 K HN 0.193 nan 8.250 nan 0.000 0.518 37 G N 1.052 110.027 108.800 0.291 0.000 2.159 37 G HA2 -0.200 3.740 3.960 -0.032 0.000 0.227 37 G HA3 -0.200 3.740 3.960 -0.032 0.000 0.227 37 G C -0.636 174.322 174.900 0.097 0.000 0.986 37 G CA -0.574 44.635 45.100 0.181 0.000 0.651 37 G HN 0.262 nan 8.290 nan 0.000 0.523 38 N N 0.912 119.692 118.700 0.132 0.000 2.485 38 N HA 0.544 5.264 4.740 -0.032 0.000 0.243 38 N C -0.417 175.169 175.510 0.127 0.000 0.987 38 N CA -0.131 52.978 53.050 0.098 0.000 0.940 38 N CB 1.462 40.001 38.487 0.087 0.000 1.122 38 N HN 0.111 nan 8.380 nan 0.000 0.509 39 L N 2.542 123.838 121.223 0.121 0.000 2.341 39 L HA 0.567 4.888 4.340 -0.032 0.000 0.278 39 L C 0.126 177.160 176.870 0.273 0.000 1.005 39 L CA -1.004 53.959 54.840 0.204 0.000 0.818 39 L CB 1.506 43.642 42.059 0.128 0.000 1.259 39 L HN 0.174 nan 8.230 nan 0.000 0.418 40 V N 0.415 120.477 119.914 0.246 0.000 2.914 40 V HA 0.547 4.648 4.120 -0.032 0.000 0.314 40 V C 0.097 176.099 176.094 -0.153 0.000 1.084 40 V CA -0.991 61.374 62.300 0.107 0.000 0.963 40 V CB 2.163 34.003 31.823 0.029 0.000 1.025 40 V HN 0.720 nan 8.190 nan 0.000 0.432 41 N N 2.203 120.575 118.700 -0.548 0.000 3.243 41 N HA 0.117 4.838 4.740 -0.032 0.000 0.310 41 N C -0.273 175.025 175.510 -0.354 0.000 1.313 41 N CA 0.063 52.577 53.050 -0.894 0.000 1.204 41 N CB -0.329 37.556 38.487 -1.004 0.000 1.483 41 N HN 0.744 nan 8.380 nan 0.000 0.553 42 E N 0.632 120.719 120.200 -0.188 0.000 2.134 42 E HA 0.215 4.545 4.350 -0.032 0.000 0.278 42 E C -1.680 174.893 176.600 -0.045 0.000 0.959 42 E CA -2.084 54.266 56.400 -0.084 0.000 0.783 42 E CB 1.612 31.292 29.700 -0.034 0.000 1.095 42 E HN 0.247 nan 8.360 nan 0.000 0.399 43 P HA -0.206 nan 4.420 nan 0.000 0.216 43 P C 1.347 178.669 177.300 0.037 0.000 1.150 43 P CA 1.474 64.571 63.100 -0.004 0.000 0.843 43 P CB 0.243 31.948 31.700 0.008 0.000 0.787 44 S N -1.587 114.146 115.700 0.055 0.000 2.419 44 S HA -0.156 4.295 4.470 -0.032 0.000 0.233 44 S C 1.850 176.512 174.600 0.104 0.000 1.016 44 S CA 1.084 59.342 58.200 0.096 0.000 0.974 44 S CB -1.173 62.067 63.200 0.067 0.000 0.786 44 S HN 0.044 nan 8.310 nan 0.000 0.492 45 I N 2.569 123.188 120.570 0.081 0.000 2.927 45 I HA 0.016 4.167 4.170 -0.032 0.000 0.268 45 I C 2.440 178.658 176.117 0.169 0.000 1.153 45 I CA 1.371 62.745 61.300 0.124 0.000 1.459 45 I CB -0.645 37.412 38.000 0.095 0.000 1.149 45 I HN 0.480 nan 8.210 nan 0.000 0.443 46 T N -1.985 112.635 114.554 0.110 0.000 2.821 46 T HA -0.177 4.153 4.350 -0.032 0.000 0.267 46 T C 2.043 176.786 174.700 0.071 0.000 1.046 46 T CA 1.623 63.795 62.100 0.120 0.000 1.139 46 T CB -1.517 67.402 68.868 0.084 0.000 0.871 46 T HN 0.372 nan 8.240 nan 0.000 0.454 47 c N 0.318 118.901 118.600 -0.029 0.000 2.446 47 c HA 0.154 4.705 4.570 -0.032 0.000 0.279 47 c C 2.340 176.240 174.090 -0.317 0.000 1.366 47 c CA -0.096 56.093 56.329 -0.233 0.000 1.763 47 c CB -1.694 40.533 42.510 -0.473 0.000 1.929 47 c HN 0.648 nan 8.230 nan 0.000 0.509 48 Y N 1.722 121.907 120.300 -0.193 0.000 2.145 48 Y HA -0.223 4.307 4.550 -0.033 0.000 0.286 48 Y C 2.400 178.297 175.900 -0.005 0.000 1.145 48 Y CA 1.759 59.838 58.100 -0.036 0.000 1.148 48 Y CB -0.507 37.975 38.460 0.037 0.000 0.981 48 Y HN 0.238 nan 8.280 nan 0.000 0.507 49 M N -1.485 118.120 119.600 0.008 0.000 2.117 49 M HA -0.232 4.229 4.480 -0.032 0.000 0.262 49 M C 2.096 178.345 176.300 -0.085 0.000 1.065 49 M CA 2.090 57.351 55.300 -0.065 0.000 1.114 49 M CB -0.734 31.938 32.600 0.121 0.000 1.361 49 M HN 0.451 nan 8.290 nan 0.000 0.408 50 Y N 0.248 120.486 120.300 -0.103 0.000 2.145 50 Y HA -0.315 4.248 4.550 0.022 0.000 0.286 50 Y C 2.689 178.524 175.900 -0.107 0.000 1.145 50 Y CA 1.776 59.826 58.100 -0.083 0.000 1.148 50 Y CB -0.759 37.658 38.460 -0.071 0.000 0.981 50 Y HN 0.345 nan 8.280 nan 0.000 0.507 51 c N -0.134 118.350 118.600 -0.194 0.000 2.413 51 c HA -0.193 4.357 4.570 -0.032 0.000 0.276 51 c C 2.710 176.637 174.090 -0.271 0.000 1.236 51 c CA 1.533 57.748 56.329 -0.190 0.000 1.735 51 c CB -1.668 40.841 42.510 -0.003 0.000 2.031 51 c HN 0.700 nan 8.230 nan 0.000 0.474 52 L N 0.458 121.474 121.223 -0.345 0.000 2.072 52 L HA 0.068 4.388 4.340 -0.032 0.000 0.205 52 L C 2.353 179.161 176.870 -0.102 0.000 1.079 52 L CA 1.661 56.352 54.840 -0.247 0.000 0.752 52 L CB -0.775 41.021 42.059 -0.438 0.000 0.906 52 L HN 0.366 nan 8.230 nan 0.000 0.436 53 L N -0.646 120.470 121.223 -0.179 0.000 2.042 53 L HA -0.222 4.099 4.340 -0.032 0.000 0.210 53 L C 2.630 179.408 176.870 -0.153 0.000 1.076 53 L CA 1.585 56.352 54.840 -0.120 0.000 0.749 53 L CB -0.739 41.241 42.059 -0.131 0.000 0.893 53 L HN 0.366 nan 8.230 nan 0.000 0.432 54 E N 0.736 120.729 120.200 -0.345 0.000 2.072 54 E HA -0.216 4.115 4.350 -0.032 0.000 0.191 54 E C 2.151 178.615 176.600 -0.226 0.000 0.985 54 E CA 1.402 57.593 56.400 -0.348 0.000 0.801 54 E CB 0.053 29.412 29.700 -0.569 0.000 0.750 54 E HN 0.417 nan 8.360 nan 0.000 0.452 55 A N -0.131 122.548 122.820 -0.236 0.000 2.024 55 A HA -0.128 4.172 4.320 -0.032 0.000 0.220 55 A C 1.448 178.660 177.584 -0.620 0.000 1.164 55 A CA 0.993 52.801 52.037 -0.381 0.000 0.643 55 A CB -0.569 18.200 19.000 -0.385 0.000 0.806 55 A HN 0.242 nan 8.150 nan 0.000 0.451 56 F N -0.150 119.734 119.950 -0.110 0.000 2.750 56 F HA 0.258 4.765 4.527 -0.032 0.000 0.297 56 F C 1.103 176.863 175.800 -0.067 0.000 1.138 56 F CA 0.334 58.287 58.000 -0.079 0.000 1.346 56 F CB -0.113 38.841 39.000 -0.077 0.000 0.965 56 F HN 0.087 nan 8.300 nan 0.000 0.514 57 S N 0.212 115.905 115.700 -0.013 0.000 3.473 57 S HA -0.236 4.215 4.470 -0.032 0.000 0.339 57 S C 1.307 175.914 174.600 0.013 0.000 1.148 57 S CA 0.560 58.753 58.200 -0.012 0.000 0.969 57 S CB -1.784 61.414 63.200 -0.004 0.000 0.936 57 S HN 0.490 nan 8.310 nan 0.000 0.530 58 L N -0.271 120.961 121.223 0.016 0.000 2.446 58 L HA 0.149 4.470 4.340 -0.032 0.000 0.219 58 L C 0.962 177.836 176.870 0.006 0.000 1.116 58 L CA 0.775 55.626 54.840 0.019 0.000 0.844 58 L CB 0.130 42.204 42.059 0.025 0.000 0.970 58 L HN 0.504 nan 8.230 nan 0.000 0.457 59 V N -4.370 115.529 119.914 -0.024 0.000 3.078 59 V HA 0.551 4.652 4.120 -0.032 0.000 0.311 59 V C -1.037 175.063 176.094 0.010 0.000 1.138 59 V CA -1.136 61.168 62.300 0.007 0.000 1.007 59 V CB 1.971 33.810 31.823 0.027 0.000 1.045 59 V HN 0.076 nan 8.190 nan 0.000 0.432 60 D N 0.824 121.265 120.400 0.070 0.000 2.539 60 D HA 0.245 4.866 4.640 -0.032 0.000 0.280 60 D C 0.811 177.207 176.300 0.160 0.000 1.208 60 D CA 0.293 54.339 54.000 0.077 0.000 1.088 60 D CB 0.250 41.084 40.800 0.056 0.000 1.149 60 D HN 0.685 nan 8.370 nan 0.000 0.596 61 D N -1.275 119.199 120.400 0.124 0.000 2.350 61 D HA -0.165 4.456 4.640 -0.032 0.000 0.216 61 D C 0.316 176.676 176.300 0.100 0.000 0.968 61 D CA 0.798 54.883 54.000 0.142 0.000 0.894 61 D CB -0.225 40.623 40.800 0.079 0.000 0.909 61 D HN 0.619 nan 8.370 nan 0.000 0.520 62 E N -0.480 119.772 120.200 0.086 0.000 2.651 62 E HA 0.428 4.759 4.350 -0.032 0.000 0.208 62 E C 0.131 176.767 176.600 0.059 0.000 0.997 62 E CA 0.072 56.494 56.400 0.037 0.000 1.020 62 E CB 0.682 30.394 29.700 0.021 0.000 1.052 62 E HN 0.298 nan 8.360 nan 0.000 0.465 63 A N 1.340 124.262 122.820 0.171 0.000 2.869 63 A HA -0.250 4.051 4.320 -0.032 0.000 0.280 63 A C -0.457 177.205 177.584 0.129 0.000 1.458 63 A CA 0.691 52.865 52.037 0.229 0.000 0.776 63 A CB -2.498 16.582 19.000 0.133 0.000 1.028 63 A HN 0.453 nan 8.150 nan 0.000 0.547 64 N N -0.734 118.025 118.700 0.098 0.000 2.488 64 N HA 0.457 5.178 4.740 -0.032 0.000 0.274 64 N C -0.122 175.427 175.510 0.065 0.000 1.111 64 N CA -0.230 52.860 53.050 0.066 0.000 0.974 64 N CB 1.493 40.009 38.487 0.048 0.000 1.089 64 N HN 0.207 nan 8.380 nan 0.000 0.465 65 V N 1.673 121.620 119.914 0.055 0.000 2.530 65 V HA 0.027 4.127 4.120 -0.032 0.000 0.282 65 V C 0.193 176.308 176.094 0.035 0.000 1.048 65 V CA -0.296 62.033 62.300 0.048 0.000 0.997 65 V CB 1.163 33.016 31.823 0.049 0.000 0.987 65 V HN 0.680 nan 8.190 nan 0.000 0.477 66 D N 3.950 124.369 120.400 0.031 0.000 2.393 66 D HA 0.118 4.739 4.640 -0.032 0.000 0.232 66 D C 1.081 177.395 176.300 0.023 0.000 1.192 66 D CA 0.006 54.021 54.000 0.024 0.000 0.882 66 D CB 0.974 41.786 40.800 0.021 0.000 1.038 66 D HN 0.650 nan 8.370 nan 0.000 0.499 67 E N 2.017 122.229 120.200 0.019 0.000 2.150 67 E HA -0.136 4.195 4.350 -0.032 0.000 0.193 67 E C 0.828 177.434 176.600 0.011 0.000 0.985 67 E CA 0.685 57.094 56.400 0.016 0.000 0.814 67 E CB 0.414 30.121 29.700 0.012 0.000 0.752 67 E HN 0.503 nan 8.360 nan 0.000 0.466 68 D N 0.857 121.264 120.400 0.011 0.000 2.103 68 D HA -0.093 4.528 4.640 -0.032 0.000 0.199 68 D C 2.072 178.378 176.300 0.011 0.000 0.978 68 D CA 0.785 54.789 54.000 0.008 0.000 0.829 68 D CB -0.128 40.676 40.800 0.008 0.000 0.981 68 D HN 0.161 nan 8.370 nan 0.000 0.464 69 I N 0.622 121.201 120.570 0.016 0.000 2.208 69 I HA -0.294 3.856 4.170 -0.032 0.000 0.245 69 I C 2.429 178.559 176.117 0.021 0.000 1.097 69 I CA 0.813 62.126 61.300 0.021 0.000 1.363 69 I CB -0.160 37.857 38.000 0.028 0.000 1.051 69 I HN -0.016 nan 8.210 nan 0.000 0.413 70 M N 0.925 120.538 119.600 0.021 0.000 2.080 70 M HA -0.196 4.265 4.480 -0.032 0.000 0.260 70 M C 2.105 178.410 176.300 0.008 0.000 1.068 70 M CA 1.963 57.276 55.300 0.022 0.000 1.109 70 M CB -0.446 32.170 32.600 0.026 0.000 1.342 70 M HN 0.097 nan 8.290 nan 0.000 0.405 71 L N -0.964 120.259 121.223 -0.000 0.000 2.083 71 L HA -0.098 4.223 4.340 -0.032 0.000 0.209 71 L C 2.488 179.350 176.870 -0.014 0.000 1.083 71 L CA 1.190 56.021 54.840 -0.015 0.000 0.752 71 L CB -1.672 40.378 42.059 -0.015 0.000 0.899 71 L HN 0.548 nan 8.230 nan 0.000 0.433 72 G N 0.347 109.145 108.800 -0.002 0.000 2.469 72 G HA2 -0.246 3.695 3.960 -0.032 0.000 0.220 72 G HA3 -0.246 3.695 3.960 -0.032 0.000 0.220 72 G C 1.597 176.500 174.900 0.005 0.000 1.136 72 G CA 0.765 45.866 45.100 0.002 0.000 0.759 72 G HN 0.288 nan 8.290 nan 0.000 0.562 73 L N -0.297 120.931 121.223 0.009 0.000 2.270 73 L HA 0.278 4.599 4.340 -0.032 0.000 0.210 73 L C 1.195 178.081 176.870 0.027 0.000 1.104 73 L CA -0.229 54.622 54.840 0.019 0.000 0.804 73 L CB -0.220 41.853 42.059 0.022 0.000 0.937 73 L HN 0.103 nan 8.230 nan 0.000 0.450 74 L N 0.653 121.867 121.223 -0.016 0.000 2.439 74 L HA 0.262 4.583 4.340 -0.032 0.000 0.261 74 L C -1.971 174.846 176.870 -0.088 0.000 1.153 74 L CA -1.815 52.970 54.840 -0.092 0.000 0.808 74 L CB 0.279 42.229 42.059 -0.182 0.000 1.126 74 L HN -0.151 nan 8.230 nan 0.000 0.460 75 P HA 0.093 nan 4.420 nan 0.000 0.278 75 P C -0.429 176.803 177.300 -0.113 0.000 1.266 75 P CA -0.472 62.577 63.100 -0.085 0.000 0.807 75 P CB 0.727 32.395 31.700 -0.053 0.000 1.094 76 D N 0.670 121.027 120.400 -0.071 0.000 2.144 76 D HA -0.234 4.387 4.640 -0.032 0.000 0.200 76 D C 1.570 177.820 176.300 -0.082 0.000 0.978 76 D CA 1.649 55.610 54.000 -0.065 0.000 0.833 76 D CB -0.757 40.019 40.800 -0.040 0.000 0.961 76 D HN 0.601 nan 8.370 nan 0.000 0.470 77 Q N 0.224 119.969 119.800 -0.091 0.000 2.181 77 Q HA -0.112 4.209 4.340 -0.032 0.000 0.205 77 Q C 2.314 178.232 176.000 -0.136 0.000 0.980 77 Q CA 1.013 56.758 55.803 -0.096 0.000 0.862 77 Q CB -0.476 28.212 28.738 -0.083 0.000 0.905 77 Q HN 0.330 nan 8.270 nan 0.000 0.429 78 L N 0.204 121.302 121.223 -0.208 0.000 2.567 78 L HA 0.027 4.348 4.340 -0.032 0.000 0.225 78 L C 2.421 179.188 176.870 -0.171 0.000 1.119 78 L CA 0.004 54.697 54.840 -0.245 0.000 0.871 78 L CB -0.030 41.759 42.059 -0.450 0.000 1.036 78 L HN 0.266 nan 8.230 nan 0.000 0.459 79 Q N 0.811 120.533 119.800 -0.131 0.000 2.170 79 Q HA -0.229 4.092 4.340 -0.032 0.000 0.203 79 Q C 1.598 177.558 176.000 -0.067 0.000 0.976 79 Q CA 1.859 57.607 55.803 -0.092 0.000 0.858 79 Q CB 0.194 28.890 28.738 -0.069 0.000 0.907 79 Q HN 0.731 nan 8.270 nan 0.000 0.433 80 E N -1.131 119.033 120.200 -0.060 0.000 2.489 80 E HA 0.030 4.361 4.350 -0.032 0.000 0.204 80 E C 1.757 178.332 176.600 -0.042 0.000 1.006 80 E CA -0.260 56.114 56.400 -0.044 0.000 0.936 80 E CB -0.091 29.589 29.700 -0.033 0.000 1.002 80 E HN 0.054 nan 8.360 nan 0.000 0.488 81 R N 1.374 121.842 120.500 -0.054 0.000 2.091 81 R HA -0.153 4.168 4.340 -0.032 0.000 0.238 81 R C 2.235 178.510 176.300 -0.041 0.000 1.136 81 R CA 1.839 57.910 56.100 -0.048 0.000 0.959 81 R CB -0.361 29.901 30.300 -0.063 0.000 0.856 81 R HN 0.264 nan 8.270 nan 0.000 0.437 82 A N 0.499 123.285 122.820 -0.057 0.000 1.902 82 A HA -0.210 4.091 4.320 -0.032 0.000 0.217 82 A C 2.054 179.626 177.584 -0.020 0.000 1.181 82 A CA 1.506 53.519 52.037 -0.039 0.000 0.623 82 A CB -0.492 18.472 19.000 -0.061 0.000 0.818 82 A HN 0.513 nan 8.150 nan 0.000 0.443 83 Q N -0.829 118.956 119.800 -0.025 0.000 2.124 83 Q HA -0.139 4.181 4.340 -0.032 0.000 0.202 83 Q C 2.419 178.412 176.000 -0.012 0.000 0.977 83 Q CA 1.574 57.367 55.803 -0.016 0.000 0.850 83 Q CB -0.204 28.523 28.738 -0.018 0.000 0.901 83 Q HN 0.676 nan 8.270 nan 0.000 0.429 84 S N -0.350 115.342 115.700 -0.015 0.000 2.371 84 S HA -0.095 4.355 4.470 -0.032 0.000 0.224 84 S C 1.943 176.539 174.600 -0.008 0.000 1.029 84 S CA 0.867 59.059 58.200 -0.012 0.000 0.978 84 S CB -0.013 63.179 63.200 -0.015 0.000 0.833 84 S HN 0.200 nan 8.310 nan 0.000 0.466 85 V N 1.875 121.786 119.914 -0.005 0.000 2.427 85 V HA -0.103 3.998 4.120 -0.032 0.000 0.248 85 V C 2.418 178.516 176.094 0.006 0.000 1.051 85 V CA 1.891 64.192 62.300 0.003 0.000 1.048 85 V CB -0.605 31.228 31.823 0.017 0.000 0.666 85 V HN 0.498 nan 8.190 nan 0.000 0.456 86 M N 0.293 119.898 119.600 0.008 0.000 2.229 86 M HA -0.050 4.410 4.480 -0.032 0.000 0.264 86 M C 2.238 178.541 176.300 0.005 0.000 1.063 86 M CA 1.840 57.147 55.300 0.011 0.000 1.114 86 M CB -0.734 31.873 32.600 0.011 0.000 1.387 86 M HN 0.483 nan 8.290 nan 0.000 0.420 87 G N 0.369 109.169 108.800 0.000 0.000 2.421 87 G HA2 -0.238 3.703 3.960 -0.032 0.000 0.216 87 G HA3 -0.238 3.703 3.960 -0.032 0.000 0.216 87 G C 1.575 176.472 174.900 -0.004 0.000 1.171 87 G CA 0.924 46.023 45.100 -0.002 0.000 0.775 87 G HN 0.372 nan 8.290 nan 0.000 0.543 88 K N -0.513 119.883 120.400 -0.006 0.000 2.002 88 K HA -0.078 4.223 4.320 -0.032 0.000 0.209 88 K C 2.325 178.918 176.600 -0.011 0.000 1.048 88 K CA 1.567 57.848 56.287 -0.011 0.000 0.930 88 K CB -0.291 32.200 32.500 -0.015 0.000 0.714 88 K HN 0.360 nan 8.250 nan 0.000 0.438 89 c N 0.572 119.167 118.600 -0.008 0.000 2.673 89 c HA 0.318 4.868 4.570 -0.032 0.000 0.264 89 c C 0.748 174.838 174.090 0.001 0.000 1.304 89 c CA -0.620 55.703 56.329 -0.010 0.000 1.727 89 c CB -0.504 42.001 42.510 -0.009 0.000 1.932 89 c HN 0.280 nan 8.230 nan 0.000 0.563 90 L N 2.282 123.509 121.223 0.007 0.000 2.334 90 L HA 0.448 4.769 4.340 -0.032 0.000 0.275 90 L C -1.993 174.882 176.870 0.008 0.000 1.036 90 L CA -1.476 53.371 54.840 0.012 0.000 0.807 90 L CB 0.656 42.725 42.059 0.017 0.000 1.231 90 L HN -0.041 nan 8.230 nan 0.000 0.438 91 P HA 0.125 nan 4.420 nan 0.000 0.274 91 P C -0.528 176.781 177.300 0.016 0.000 1.237 91 P CA -0.406 62.703 63.100 0.015 0.000 0.793 91 P CB 0.608 32.316 31.700 0.013 0.000 0.977 92 T N -1.198 113.370 114.554 0.024 0.000 2.900 92 T HA 0.442 4.773 4.350 -0.032 0.000 0.307 92 T C 0.235 174.947 174.700 0.020 0.000 1.065 92 T CA -0.469 61.647 62.100 0.026 0.000 1.105 92 T CB -0.093 68.801 68.868 0.043 0.000 0.979 92 T HN 0.574 nan 8.240 nan 0.000 0.544 93 S N 0.230 115.941 115.700 0.018 0.000 2.541 93 S HA 0.908 5.358 4.470 -0.032 0.000 0.271 93 S C -0.267 174.346 174.600 0.022 0.000 1.133 93 S CA -0.400 57.809 58.200 0.015 0.000 0.876 93 S CB 1.752 64.958 63.200 0.010 0.000 1.105 93 S HN 1.767 nan 8.310 nan 0.000 0.470 94 G N 0.440 109.252 108.800 0.019 0.000 2.313 94 G HA2 0.415 4.356 3.960 -0.032 0.000 0.296 94 G HA3 0.415 4.356 3.960 -0.032 0.000 0.296 94 G C 0.116 175.021 174.900 0.008 0.000 1.356 94 G CA -0.075 45.040 45.100 0.025 0.000 0.833 94 G HN 1.479 nan 8.290 nan 0.000 0.552 95 S N -1.099 114.603 115.700 0.004 0.000 2.528 95 S HA 0.388 4.839 4.470 -0.032 0.000 0.219 95 S C 0.478 175.063 174.600 -0.025 0.000 0.985 95 S CA 1.511 59.706 58.200 -0.009 0.000 0.914 95 S CB -0.234 62.961 63.200 -0.008 0.000 0.776 95 S HN 1.422 nan 8.310 nan 0.000 0.526 96 D N -1.049 119.328 120.400 -0.039 0.000 2.769 96 D HA 0.216 4.837 4.640 -0.032 0.000 0.309 96 D C -0.187 176.043 176.300 -0.116 0.000 1.315 96 D CA -0.793 53.163 54.000 -0.075 0.000 0.780 96 D CB -0.310 40.446 40.800 -0.074 0.000 1.312 96 D HN -0.195 nan 8.370 nan 0.000 0.437 97 N N -0.411 118.153 118.700 -0.226 0.000 2.120 97 N HA -0.094 4.627 4.740 -0.032 0.000 0.188 97 N C 1.512 176.843 175.510 -0.298 0.000 1.024 97 N CA 1.506 54.315 53.050 -0.401 0.000 0.852 97 N CB -0.625 37.296 38.487 -0.944 0.000 1.003 97 N HN 0.522 nan 8.380 nan 0.000 0.424 98 c N 0.326 118.796 118.600 -0.218 0.000 2.446 98 c HA -0.011 4.540 4.570 -0.032 0.000 0.277 98 c C 2.549 176.652 174.090 0.023 0.000 1.275 98 c CA 0.301 56.587 56.329 -0.071 0.000 1.727 98 c CB -1.379 41.087 42.510 -0.075 0.000 2.010 98 c HN 0.523 nan 8.230 nan 0.000 0.486 99 N N 0.762 119.465 118.700 0.006 0.000 2.270 99 N HA -0.088 4.633 4.740 -0.032 0.000 0.181 99 N C 1.681 177.264 175.510 0.123 0.000 1.016 99 N CA 1.176 54.272 53.050 0.077 0.000 0.870 99 N CB -0.175 38.330 38.487 0.030 0.000 0.979 99 N HN 0.450 nan 8.380 nan 0.000 0.431 100 K N -0.098 120.337 120.400 0.057 0.000 2.057 100 K HA -0.074 4.227 4.320 -0.032 0.000 0.207 100 K C 1.525 178.180 176.600 0.091 0.000 1.049 100 K CA 0.943 57.265 56.287 0.059 0.000 0.931 100 K CB -0.031 32.485 32.500 0.028 0.000 0.714 100 K HN 0.233 nan 8.250 nan 0.000 0.440 101 I N 0.195 120.838 120.570 0.122 0.000 2.353 101 I HA -0.230 3.921 4.170 -0.032 0.000 0.248 101 I C 2.235 178.454 176.117 0.169 0.000 1.119 101 I CA 1.145 62.538 61.300 0.155 0.000 1.417 101 I CB -1.105 37.014 38.000 0.199 0.000 1.078 101 I HN 0.144 nan 8.210 nan 0.000 0.421 102 Y N 2.699 123.035 120.300 0.059 0.000 2.069 102 Y HA -0.330 4.199 4.550 -0.034 0.000 0.278 102 Y C 2.308 178.221 175.900 0.020 0.000 1.175 102 Y CA 2.317 60.445 58.100 0.045 0.000 1.134 102 Y CB -0.853 37.623 38.460 0.027 0.000 0.965 102 Y HN 0.292 nan 8.280 nan 0.000 0.498 103 N N -0.355 118.309 118.700 -0.060 0.000 2.166 103 N HA -0.183 4.538 4.740 -0.032 0.000 0.186 103 N C 1.690 177.106 175.510 -0.157 0.000 1.019 103 N CA 0.995 53.939 53.050 -0.177 0.000 0.856 103 N CB -0.294 38.178 38.487 -0.025 0.000 0.993 103 N HN 0.334 nan 8.380 nan 0.000 0.426 104 L N 1.330 122.518 121.223 -0.058 0.000 2.027 104 L HA -0.017 4.304 4.340 -0.032 0.000 0.206 104 L C 2.198 179.029 176.870 -0.064 0.000 1.074 104 L CA 1.444 56.269 54.840 -0.026 0.000 0.745 104 L CB -0.892 41.195 42.059 0.047 0.000 0.898 104 L HN 0.091 nan 8.230 nan 0.000 0.433 105 A N -0.380 122.414 122.820 -0.044 0.000 1.892 105 A HA -0.305 3.996 4.320 -0.032 0.000 0.218 105 A C 2.373 179.681 177.584 -0.461 0.000 1.188 105 A CA 2.351 54.307 52.037 -0.134 0.000 0.631 105 A CB -0.679 18.369 19.000 0.081 0.000 0.822 105 A HN 0.539 nan 8.150 nan 0.000 0.447 106 K N -1.181 118.954 120.400 -0.442 0.000 2.032 106 K HA -0.203 4.098 4.320 -0.032 0.000 0.209 106 K C 2.234 178.627 176.600 -0.345 0.000 1.048 106 K CA 1.499 57.515 56.287 -0.452 0.000 0.927 106 K CB -0.569 31.633 32.500 -0.497 0.000 0.712 106 K HN 0.613 nan 8.250 nan 0.000 0.441 107 c N 0.484 118.929 118.600 -0.258 0.000 2.436 107 c HA -0.089 4.462 4.570 -0.032 0.000 0.277 107 c C 2.574 176.562 174.090 -0.170 0.000 1.241 107 c CA 0.647 56.872 56.329 -0.173 0.000 1.721 107 c CB -0.631 41.814 42.510 -0.108 0.000 2.043 107 c HN 0.256 nan 8.230 nan 0.000 0.472 108 V N 1.924 121.732 119.914 -0.177 0.000 2.295 108 V HA -0.227 3.874 4.120 -0.032 0.000 0.246 108 V C 2.623 178.591 176.094 -0.209 0.000 1.049 108 V CA 2.449 64.687 62.300 -0.102 0.000 1.024 108 V CB -1.059 30.811 31.823 0.079 0.000 0.648 108 V HN 0.773 nan 8.190 nan 0.000 0.447 109 Q N 0.916 120.352 119.800 -0.607 0.000 2.119 109 Q HA -0.215 4.106 4.340 -0.032 0.000 0.201 109 Q C 2.052 177.856 176.000 -0.327 0.000 0.972 109 Q CA 2.246 57.612 55.803 -0.728 0.000 0.847 109 Q CB -0.676 27.121 28.738 -1.568 0.000 0.903 109 Q HN 0.663 nan 8.270 nan 0.000 0.433 110 E N 0.499 120.533 120.200 -0.277 0.000 2.072 110 E HA -0.123 4.207 4.350 -0.032 0.000 0.191 110 E C 1.611 178.154 176.600 -0.095 0.000 0.985 110 E CA 1.539 57.844 56.400 -0.158 0.000 0.801 110 E CB -0.134 29.478 29.700 -0.148 0.000 0.750 110 E HN 0.484 nan 8.360 nan 0.000 0.452 111 S N -0.165 115.482 115.700 -0.088 0.000 2.428 111 S HA 0.097 4.548 4.470 -0.032 0.000 0.230 111 S C 0.828 175.421 174.600 -0.011 0.000 1.014 111 S CA 0.761 58.936 58.200 -0.042 0.000 0.957 111 S CB 0.266 63.446 63.200 -0.034 0.000 0.784 111 S HN 0.436 nan 8.310 nan 0.000 0.499 112 A N 1.211 124.036 122.820 0.008 0.000 3.307 112 A HA 0.480 4.781 4.320 -0.032 0.000 0.289 112 A C -2.227 175.433 177.584 0.127 0.000 1.138 112 A CA -0.861 51.214 52.037 0.063 0.000 0.860 112 A CB 0.647 19.695 19.000 0.081 0.000 1.318 112 A HN 0.089 nan 8.150 nan 0.000 0.551 113 P HA -0.115 nan 4.420 nan 0.000 0.219 113 P C 0.735 178.163 177.300 0.213 0.000 1.150 113 P CA 1.515 64.699 63.100 0.140 0.000 0.814 113 P CB 0.154 31.893 31.700 0.066 0.000 0.787 114 D N -0.116 120.380 120.400 0.161 0.000 2.347 114 D HA -0.062 4.558 4.640 -0.032 0.000 0.215 114 D C 1.672 178.097 176.300 0.210 0.000 0.976 114 D CA 0.371 54.466 54.000 0.159 0.000 0.884 114 D CB -0.648 40.214 40.800 0.104 0.000 0.915 114 D HN 0.104 nan 8.370 nan 0.000 0.526 115 V N -0.390 119.676 119.914 0.254 0.000 3.523 115 V HA 0.128 4.229 4.120 -0.032 0.000 0.255 115 V C 0.387 176.771 176.094 0.483 0.000 1.226 115 V CA -0.529 61.974 62.300 0.338 0.000 1.092 115 V CB -0.293 31.625 31.823 0.159 0.000 0.817 115 V HN 0.302 nan 8.190 nan 0.000 0.458 116 W N 2.764 124.213 121.300 0.247 0.000 2.295 116 W HA 0.295 4.933 4.660 -0.037 0.000 0.335 116 W C -0.699 176.051 176.519 0.386 0.000 1.351 116 W CA 0.609 58.120 57.345 0.277 0.000 1.273 116 W CB 0.625 30.186 29.460 0.168 0.000 1.214 116 W HN 0.318 nan 8.180 nan 0.000 0.563 117 F N 5.049 124.544 119.950 -0.759 0.000 2.741 117 F HA 0.665 5.174 4.527 -0.029 0.000 0.311 117 F C -2.257 173.012 175.800 -0.886 0.000 1.149 117 F CA -1.899 55.640 58.000 -0.768 0.000 0.930 117 F CB 0.439 39.231 39.000 -0.347 0.000 1.312 117 F HN -0.028 nan 8.300 nan 0.000 0.450 118 V N 3.919 123.125 119.914 -1.180 0.000 2.733 118 V HA 0.487 4.588 4.120 -0.032 0.000 0.306 118 V C 0.019 175.608 176.094 -0.842 0.000 1.084 118 V CA -0.716 60.985 62.300 -0.997 0.000 0.905 118 V CB 1.600 33.152 31.823 -0.451 0.000 1.010 118 V HN 0.839 nan 8.190 nan 0.000 0.424 119 I N 0.000 120.113 120.570 -0.762 0.000 2.984 119 I HA 0.000 4.151 4.170 -0.032 0.000 0.288 119 I CA 0.000 61.079 61.300 -0.368 0.000 1.566 119 I CB 0.000 37.742 38.000 -0.431 0.000 1.214 119 I HN 0.000 nan 8.210 nan 0.000 0.494