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 3f8k_1_A DATA FIRST_RESID 5 DATA SEQUENCE IKIRKATKED WEKIYQLYNS LSDEDLYLRF FHLYRITEXX XXXXXXXXDH DATA SEQUENCE VTFLAEVDGK VVGEASLHKD GEFSLVVHRN YRTLGIGTLL VKTLIEEAKK DATA SEQUENCE SGLSTVKFYT LPENTPXIKI GRKLGFKXRF YEDEVYGEXR LT 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.114 176.117 -0.005 0.000 1.063 5 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 5 I CB 0.000 38.004 38.000 0.006 0.000 1.214 6 K N 5.519 125.915 120.400 -0.007 0.000 2.159 6 K HA 0.944 5.263 4.320 -0.001 0.000 0.266 6 K C -0.706 175.902 176.600 0.013 0.000 0.975 6 K CA -0.462 55.827 56.287 0.003 0.000 0.865 6 K CB 1.721 34.224 32.500 0.006 0.000 1.087 6 K HN 1.214 nan 8.250 nan 0.000 0.446 7 I N 3.563 124.149 120.570 0.026 0.000 2.389 7 I HA 0.511 4.681 4.170 -0.001 0.000 0.288 7 I C 0.241 176.426 176.117 0.114 0.000 0.999 7 I CA -0.867 60.467 61.300 0.058 0.000 1.129 7 I CB 1.060 39.068 38.000 0.013 0.000 1.288 7 I HN 0.983 nan 8.210 nan 0.000 0.444 8 R N 3.974 124.573 120.500 0.165 0.000 2.836 8 R HA 0.613 4.952 4.340 -0.001 0.000 0.269 8 R C -0.836 175.584 176.300 0.199 0.000 1.010 8 R CA -1.088 55.119 56.100 0.178 0.000 0.930 8 R CB 2.276 32.626 30.300 0.082 0.000 1.218 8 R HN 0.383 nan 8.270 nan 0.000 0.473 9 K N 1.038 121.484 120.400 0.077 0.000 2.326 9 K HA 0.353 4.672 4.320 -0.001 0.000 0.275 9 K C -0.557 175.955 176.600 -0.146 0.000 1.018 9 K CA -0.137 56.000 56.287 -0.251 0.000 0.962 9 K CB 1.090 33.426 32.500 -0.274 0.000 0.953 9 K HN 0.675 nan 8.250 nan 0.000 0.475 10 A N 2.599 125.309 122.820 -0.183 0.000 2.302 10 A HA 0.380 4.699 4.320 -0.001 0.000 0.285 10 A C -0.036 177.511 177.584 -0.062 0.000 1.105 10 A CA -0.366 51.628 52.037 -0.072 0.000 0.816 10 A CB 0.670 19.652 19.000 -0.029 0.000 1.067 10 A HN 0.875 nan 8.150 nan 0.000 0.489 11 T N -2.050 112.496 114.554 -0.014 0.000 2.883 11 T HA 0.669 5.018 4.350 -0.001 0.000 0.284 11 T C 1.208 175.934 174.700 0.042 0.000 1.041 11 T CA 0.101 62.200 62.100 -0.003 0.000 1.007 11 T CB 1.177 70.044 68.868 -0.002 0.000 1.220 11 T HN 0.931 nan 8.240 nan 0.000 0.552 12 K N -0.005 120.420 120.400 0.043 0.000 2.209 12 K HA -0.065 4.254 4.320 -0.001 0.000 0.204 12 K C 1.794 178.456 176.600 0.102 0.000 1.048 12 K CA 2.044 58.377 56.287 0.076 0.000 0.940 12 K CB -1.340 31.178 32.500 0.031 0.000 0.729 12 K HN 0.878 nan 8.250 nan 0.000 0.451 13 E N 0.535 120.776 120.200 0.068 0.000 2.478 13 E HA -0.084 4.266 4.350 -0.001 0.000 0.198 13 E C 0.585 177.239 176.600 0.091 0.000 1.046 13 E CA 0.641 57.084 56.400 0.071 0.000 0.870 13 E CB 0.184 29.908 29.700 0.040 0.000 0.818 13 E HN 0.563 nan 8.360 nan 0.000 0.527 14 D N -0.462 119.995 120.400 0.095 0.000 2.339 14 D HA -0.056 4.583 4.640 -0.001 0.000 0.217 14 D C 1.168 177.518 176.300 0.083 0.000 1.050 14 D CA -0.029 54.012 54.000 0.068 0.000 0.856 14 D CB -0.070 40.749 40.800 0.032 0.000 0.922 14 D HN 0.258 nan 8.370 nan 0.000 0.518 15 W N 2.742 124.037 121.300 -0.008 0.000 2.318 15 W HA -0.337 4.322 4.660 -0.001 0.000 0.313 15 W C 2.630 179.152 176.519 0.005 0.000 1.221 15 W CA 3.163 60.501 57.345 -0.011 0.000 1.266 15 W CB -0.135 29.314 29.460 -0.019 0.000 1.150 15 W HN 0.063 nan 8.180 nan 0.000 0.496 16 E N 0.442 120.781 120.200 0.232 0.000 2.077 16 E HA -0.246 4.103 4.350 -0.001 0.000 0.193 16 E C 1.737 178.352 176.600 0.026 0.000 0.989 16 E CA 1.969 58.458 56.400 0.148 0.000 0.800 16 E CB -0.898 28.907 29.700 0.176 0.000 0.746 16 E HN 0.514 nan 8.360 nan 0.000 0.452 17 K N -0.570 119.827 120.400 -0.004 0.000 2.057 17 K HA 0.024 4.343 4.320 -0.001 0.000 0.207 17 K C 2.341 178.869 176.600 -0.120 0.000 1.049 17 K CA 1.408 57.674 56.287 -0.035 0.000 0.931 17 K CB -0.272 32.215 32.500 -0.022 0.000 0.714 17 K HN 0.410 nan 8.250 nan 0.000 0.440 18 I N 0.002 120.433 120.570 -0.232 0.000 2.315 18 I HA -0.277 3.892 4.170 -0.001 0.000 0.248 18 I C 2.329 178.085 176.117 -0.603 0.000 1.117 18 I CA 0.984 62.032 61.300 -0.419 0.000 1.404 18 I CB -0.256 37.434 38.000 -0.516 0.000 1.071 18 I HN 0.139 nan 8.210 nan 0.000 0.419 19 Y N 1.963 121.825 120.300 -0.730 0.000 2.165 19 Y HA -0.292 4.257 4.550 -0.001 0.000 0.286 19 Y C 2.586 178.335 175.900 -0.250 0.000 1.155 19 Y CA 1.680 59.397 58.100 -0.639 0.000 1.164 19 Y CB -0.293 37.718 38.460 -0.749 0.000 0.978 19 Y HN 0.197 nan 8.280 nan 0.000 0.513 20 Q N -0.593 119.096 119.800 -0.185 0.000 2.119 20 Q HA -0.157 4.182 4.340 -0.001 0.000 0.201 20 Q C 2.234 178.180 176.000 -0.091 0.000 0.972 20 Q CA 1.456 57.172 55.803 -0.146 0.000 0.847 20 Q CB -0.374 28.355 28.738 -0.016 0.000 0.903 20 Q HN 0.522 nan 8.270 nan 0.000 0.433 21 L N -0.026 121.163 121.223 -0.055 0.000 1.994 21 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 21 L C 2.066 179.038 176.870 0.170 0.000 1.071 21 L CA 1.795 56.679 54.840 0.074 0.000 0.745 21 L CB -0.775 41.335 42.059 0.085 0.000 0.892 21 L HN 0.098 nan 8.230 nan 0.000 0.431 22 Y N 0.577 120.817 120.300 -0.100 0.000 2.207 22 Y HA -0.212 4.337 4.550 -0.001 0.000 0.287 22 Y C 2.610 178.433 175.900 -0.128 0.000 1.156 22 Y CA 1.192 59.241 58.100 -0.085 0.000 1.182 22 Y CB -1.288 37.127 38.460 -0.076 0.000 0.979 22 Y HN 0.404 nan 8.280 nan 0.000 0.521 23 N N -0.317 118.336 118.700 -0.079 0.000 2.364 23 N HA -0.119 4.620 4.740 -0.001 0.000 0.183 23 N C 1.848 177.335 175.510 -0.037 0.000 1.022 23 N CA 1.383 54.352 53.050 -0.134 0.000 0.883 23 N CB -0.344 37.975 38.487 -0.281 0.000 0.965 23 N HN 0.436 nan 8.380 nan 0.000 0.438 24 S N -0.370 115.338 115.700 0.013 0.000 2.524 24 S HA 0.153 4.623 4.470 -0.001 0.000 0.216 24 S C 0.945 175.531 174.600 -0.024 0.000 0.987 24 S CA -0.290 57.942 58.200 0.052 0.000 0.909 24 S CB -0.025 63.285 63.200 0.184 0.000 0.781 24 S HN 0.068 nan 8.310 nan 0.000 0.521 25 L N 2.733 123.929 121.223 -0.044 0.000 2.466 25 L HA 0.402 4.741 4.340 -0.001 0.000 0.257 25 L C 0.924 177.752 176.870 -0.070 0.000 1.189 25 L CA -0.666 54.110 54.840 -0.106 0.000 0.813 25 L CB 0.646 42.655 42.059 -0.084 0.000 1.118 25 L HN 0.300 nan 8.230 nan 0.000 0.471 26 S N -1.231 114.422 115.700 -0.077 0.000 2.645 26 S HA 0.130 4.599 4.470 -0.001 0.000 0.266 26 S C 0.437 175.023 174.600 -0.023 0.000 1.258 26 S CA -0.780 57.393 58.200 -0.046 0.000 0.990 26 S CB 1.277 64.448 63.200 -0.049 0.000 0.967 26 S HN 0.562 nan 8.310 nan 0.000 0.556 27 D N 0.513 120.905 120.400 -0.014 0.000 2.178 27 D HA -0.100 4.539 4.640 -0.001 0.000 0.201 27 D C 1.713 178.023 176.300 0.016 0.000 0.980 27 D CA 1.255 55.255 54.000 0.000 0.000 0.842 27 D CB -0.248 40.536 40.800 -0.026 0.000 0.948 27 D HN 0.857 nan 8.370 nan 0.000 0.472 28 E N 0.663 120.863 120.200 -0.001 0.000 2.077 28 E HA -0.176 4.174 4.350 -0.001 0.000 0.193 28 E C 1.202 177.839 176.600 0.062 0.000 0.989 28 E CA 1.039 57.458 56.400 0.033 0.000 0.800 28 E CB 0.210 29.909 29.700 -0.002 0.000 0.746 28 E HN 0.118 nan 8.360 nan 0.000 0.452 29 D N 0.695 121.098 120.400 0.005 0.000 2.117 29 D HA -0.166 4.473 4.640 -0.001 0.000 0.197 29 D C 2.173 178.461 176.300 -0.020 0.000 0.987 29 D CA 0.928 54.912 54.000 -0.028 0.000 0.829 29 D CB -0.188 40.569 40.800 -0.072 0.000 0.961 29 D HN 0.302 nan 8.370 nan 0.000 0.460 30 L N -0.278 120.959 121.223 0.023 0.000 2.109 30 L HA -0.161 4.178 4.340 -0.001 0.000 0.207 30 L C 2.493 179.530 176.870 0.278 0.000 1.086 30 L CA 0.662 55.561 54.840 0.098 0.000 0.760 30 L CB -0.440 41.696 42.059 0.128 0.000 0.910 30 L HN 0.026 nan 8.230 nan 0.000 0.437 31 Y N 1.007 121.341 120.300 0.057 0.000 2.145 31 Y HA -0.231 4.318 4.550 -0.001 0.000 0.286 31 Y C 2.286 178.291 175.900 0.176 0.000 1.145 31 Y CA 1.489 59.575 58.100 -0.024 0.000 1.148 31 Y CB -0.245 38.107 38.460 -0.179 0.000 0.981 31 Y HN -0.004 nan 8.280 nan 0.000 0.507 32 L N -0.306 120.938 121.223 0.036 0.000 2.093 32 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 32 L C 2.586 179.422 176.870 -0.057 0.000 1.085 32 L CA 1.406 56.207 54.840 -0.066 0.000 0.755 32 L CB -0.511 41.507 42.059 -0.068 0.000 0.904 32 L HN 0.083 nan 8.230 nan 0.000 0.435 33 R N 0.803 121.232 120.500 -0.118 0.000 2.105 33 R HA -0.159 4.181 4.340 -0.001 0.000 0.239 33 R C 0.929 176.944 176.300 -0.474 0.000 1.135 33 R CA 1.746 57.630 56.100 -0.359 0.000 0.967 33 R CB -0.355 29.588 30.300 -0.596 0.000 0.861 33 R HN 0.243 nan 8.270 nan 0.000 0.442 34 F N -0.563 119.461 119.950 0.123 0.000 2.855 34 F HA 0.247 4.774 4.527 -0.001 0.000 0.317 34 F C 0.736 176.660 175.800 0.207 0.000 1.169 34 F CA -0.981 57.108 58.000 0.148 0.000 1.299 34 F CB -0.232 38.827 39.000 0.099 0.000 0.962 34 F HN -0.101 nan 8.300 nan 0.000 0.506 35 F N 1.030 121.019 119.950 0.066 0.000 2.043 35 F HA -0.331 4.196 4.527 -0.001 0.000 0.297 35 F C 2.798 178.636 175.800 0.063 0.000 1.118 35 F CA 2.429 60.376 58.000 -0.088 0.000 1.202 35 F CB -0.708 38.211 39.000 -0.135 0.000 0.965 35 F HN 0.263 nan 8.300 nan 0.000 0.482 36 H N -0.789 118.211 119.070 -0.116 0.000 2.353 36 H HA -0.209 4.347 4.556 -0.001 0.000 0.298 36 H C 2.289 177.463 175.328 -0.258 0.000 1.103 36 H CA 1.465 57.312 56.048 -0.334 0.000 1.293 36 H CB -0.242 29.379 29.762 -0.235 0.000 1.372 36 H HN 0.382 nan 8.280 nan 0.000 0.501 37 L N 0.540 121.707 121.223 -0.093 0.000 2.042 37 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 37 L C 1.905 178.632 176.870 -0.237 0.000 1.076 37 L CA 1.614 56.339 54.840 -0.191 0.000 0.749 37 L CB -0.949 41.044 42.059 -0.111 0.000 0.893 37 L HN 0.279 nan 8.230 nan 0.000 0.432 38 Y N -0.679 119.537 120.300 -0.140 0.000 2.224 38 Y HA -0.180 4.369 4.550 -0.001 0.000 0.289 38 Y C 2.630 178.426 175.900 -0.174 0.000 1.146 38 Y CA 1.067 59.112 58.100 -0.093 0.000 1.182 38 Y CB -0.142 38.335 38.460 0.029 0.000 0.983 38 Y HN 0.111 nan 8.280 nan 0.000 0.524 39 R N 0.572 120.946 120.500 -0.209 0.000 2.066 39 R HA -0.109 4.230 4.340 -0.001 0.000 0.232 39 R C 2.076 178.241 176.300 -0.224 0.000 1.131 39 R CA 1.772 57.701 56.100 -0.285 0.000 0.955 39 R CB -1.116 28.883 30.300 -0.503 0.000 0.851 39 R HN 0.544 nan 8.270 nan 0.000 0.432 40 I N -0.436 119.951 120.570 -0.306 0.000 3.564 40 I HA 0.063 4.232 4.170 -0.001 0.000 0.294 40 I C 0.557 176.565 176.117 -0.182 0.000 1.289 40 I CA 0.936 62.074 61.300 -0.271 0.000 1.325 40 I CB -0.124 37.636 38.000 -0.400 0.000 1.039 40 I HN -0.073 nan 8.210 nan 0.000 0.474 41 T N -2.175 112.293 114.554 -0.144 0.000 3.252 41 T HA 0.725 5.074 4.350 -0.001 0.000 0.286 41 T C 0.113 174.784 174.700 -0.049 0.000 1.013 41 T CA 0.459 62.498 62.100 -0.101 0.000 0.914 41 T CB -0.119 68.676 68.868 -0.122 0.000 1.131 41 T HN 0.646 nan 8.240 nan 0.000 0.529 54 H N -1.084 118.018 119.070 0.052 0.000 3.008 54 H HA 0.757 5.312 4.556 -0.001 0.000 0.354 54 H C -1.705 173.679 175.328 0.093 0.000 1.252 54 H CA -0.724 55.394 56.048 0.116 0.000 1.117 54 H CB 1.379 31.214 29.762 0.122 0.000 1.857 54 H HN 0.829 nan 8.280 nan 0.000 0.547 55 V N 1.288 121.271 119.914 0.115 0.000 2.656 55 V HA 0.507 4.627 4.120 -0.001 0.000 0.307 55 V C -0.931 175.202 176.094 0.064 0.000 1.051 55 V CA -0.140 62.133 62.300 -0.045 0.000 0.893 55 V CB 1.975 33.790 31.823 -0.013 0.000 0.999 55 V HN 1.037 nan 8.190 nan 0.000 0.426 56 T N 7.194 121.683 114.554 -0.108 0.000 2.841 56 T HA 0.693 5.042 4.350 -0.001 0.000 0.283 56 T C -1.143 173.369 174.700 -0.313 0.000 1.000 56 T CA -0.013 62.078 62.100 -0.014 0.000 0.977 56 T CB 1.130 70.076 68.868 0.130 0.000 0.979 56 T HN 0.441 nan 8.240 nan 0.000 0.446 57 F N 1.885 121.886 119.950 0.085 0.000 2.546 57 F HA 0.698 5.225 4.527 -0.001 0.000 0.320 57 F C -0.233 175.591 175.800 0.040 0.000 1.076 57 F CA -1.070 56.958 58.000 0.047 0.000 0.928 57 F CB 1.429 40.445 39.000 0.027 0.000 1.189 57 F HN 0.198 nan 8.300 nan 0.000 0.465 58 L N 2.086 123.430 121.223 0.201 0.000 2.354 58 L HA 0.845 5.184 4.340 -0.001 0.000 0.264 58 L C -0.677 176.243 176.870 0.084 0.000 1.008 58 L CA -1.239 53.666 54.840 0.108 0.000 0.819 58 L CB 2.076 44.166 42.059 0.052 0.000 1.339 58 L HN 0.683 nan 8.230 nan 0.000 0.420 59 A N 1.801 124.642 122.820 0.035 0.000 2.287 59 A HA 0.642 4.961 4.320 -0.001 0.000 0.317 59 A C -0.683 176.871 177.584 -0.050 0.000 1.220 59 A CA -0.429 51.606 52.037 -0.003 0.000 0.835 59 A CB 0.650 19.640 19.000 -0.017 0.000 1.180 59 A HN 0.752 nan 8.150 nan 0.000 0.500 60 E N 1.302 121.472 120.200 -0.049 0.000 2.199 60 E HA 0.526 4.875 4.350 -0.001 0.000 0.269 60 E C -1.427 175.118 176.600 -0.092 0.000 0.899 60 E CA -0.706 55.649 56.400 -0.075 0.000 0.772 60 E CB 2.484 32.162 29.700 -0.037 0.000 1.155 60 E HN 0.354 nan 8.360 nan 0.000 0.408 61 V N 4.416 124.247 119.914 -0.139 0.000 2.376 61 V HA 0.155 4.274 4.120 -0.001 0.000 0.287 61 V C -0.210 175.843 176.094 -0.068 0.000 1.015 61 V CA -0.186 62.047 62.300 -0.112 0.000 0.834 61 V CB 1.044 32.749 31.823 -0.198 0.000 1.001 61 V HN 0.834 nan 8.190 nan 0.000 0.428 62 D N 4.610 124.992 120.400 -0.030 0.000 4.744 62 D HA -0.169 4.471 4.640 -0.001 0.000 0.141 62 D C 1.292 177.581 176.300 -0.019 0.000 0.668 62 D CA 1.886 55.877 54.000 -0.015 0.000 1.194 62 D CB -1.332 39.463 40.800 -0.009 0.000 0.713 62 D HN 0.891 nan 8.370 nan 0.000 0.567 63 G N -0.015 108.772 108.800 -0.022 0.000 4.385 63 G HA2 0.387 4.346 3.960 -0.001 0.000 0.283 63 G HA3 0.387 4.346 3.960 -0.001 0.000 0.283 63 G C -0.284 174.600 174.900 -0.026 0.000 1.020 63 G CA 0.017 45.107 45.100 -0.017 0.000 0.790 63 G HN 0.234 nan 8.290 nan 0.000 0.420 64 K N 1.115 121.485 120.400 -0.049 0.000 2.235 64 K HA 0.584 4.903 4.320 -0.001 0.000 0.266 64 K C -0.112 176.428 176.600 -0.099 0.000 0.980 64 K CA -0.435 55.813 56.287 -0.064 0.000 0.849 64 K CB 1.738 34.195 32.500 -0.073 0.000 1.098 64 K HN -0.115 nan 8.250 nan 0.000 0.445 65 V N 5.788 125.659 119.914 -0.071 0.000 2.470 65 V HA 0.051 4.170 4.120 -0.001 0.000 0.276 65 V C 0.900 176.938 176.094 -0.093 0.000 1.040 65 V CA -0.031 62.228 62.300 -0.069 0.000 1.008 65 V CB 0.882 32.683 31.823 -0.038 0.000 0.990 65 V HN 0.732 nan 8.190 nan 0.000 0.477 66 V N 1.590 121.413 119.914 -0.152 0.000 3.477 66 V HA 0.710 4.829 4.120 -0.001 0.000 0.297 66 V C 0.630 176.706 176.094 -0.029 0.000 1.433 66 V CA 0.531 62.717 62.300 -0.190 0.000 1.052 66 V CB 0.238 31.651 31.823 -0.684 0.000 0.895 66 V HN 0.891 nan 8.190 nan 0.000 0.438 67 G N -0.059 108.739 108.800 -0.004 0.000 2.755 67 G HA2 0.580 4.539 3.960 -0.001 0.000 0.297 67 G HA3 0.580 4.539 3.960 -0.001 0.000 0.297 67 G C -2.069 172.870 174.900 0.066 0.000 1.441 67 G CA -0.248 44.878 45.100 0.044 0.000 0.964 67 G HN 0.149 nan 8.290 nan 0.000 0.540 68 E N 0.479 120.738 120.200 0.098 0.000 2.308 68 E HA 0.703 5.053 4.350 -0.001 0.000 0.275 68 E C -1.382 175.297 176.600 0.130 0.000 0.890 68 E CA -0.907 55.569 56.400 0.127 0.000 0.754 68 E CB 2.212 32.013 29.700 0.169 0.000 1.207 68 E HN 1.048 nan 8.360 nan 0.000 0.426 69 A N 2.475 125.396 122.820 0.169 0.000 2.455 69 A HA 0.710 5.029 4.320 -0.001 0.000 0.300 69 A C -1.200 176.535 177.584 0.252 0.000 1.040 69 A CA -0.556 51.590 52.037 0.182 0.000 0.697 69 A CB 1.764 20.856 19.000 0.154 0.000 1.265 69 A HN 0.414 nan 8.150 nan 0.000 0.407 70 S N 0.410 116.260 115.700 0.251 0.000 2.536 70 S HA 0.703 5.172 4.470 -0.001 0.000 0.287 70 S C -1.275 173.519 174.600 0.324 0.000 1.101 70 S CA -0.448 57.943 58.200 0.318 0.000 0.950 70 S CB 1.578 64.986 63.200 0.348 0.000 1.056 70 S HN 1.007 nan 8.310 nan 0.000 0.481 71 L N 3.229 124.682 121.223 0.384 0.000 2.341 71 L HA 0.564 4.903 4.340 -0.001 0.000 0.278 71 L C -0.850 176.316 176.870 0.493 0.000 1.005 71 L CA -0.053 55.004 54.840 0.361 0.000 0.818 71 L CB 0.957 43.198 42.059 0.302 0.000 1.259 71 L HN 0.798 nan 8.230 nan 0.000 0.418 72 H N 3.163 122.404 119.070 0.286 0.000 2.525 72 H HA 0.395 4.950 4.556 -0.001 0.000 0.340 72 H C 0.830 176.284 175.328 0.210 0.000 1.168 72 H CA -0.336 55.863 56.048 0.251 0.000 1.247 72 H CB 1.224 31.125 29.762 0.231 0.000 1.568 72 H HN 0.697 nan 8.280 nan 0.000 0.536 73 K N 1.189 121.769 120.400 0.299 0.000 2.281 73 K HA -0.154 4.166 4.320 -0.001 0.000 0.203 73 K C 1.142 177.859 176.600 0.196 0.000 1.046 73 K CA 1.954 58.363 56.287 0.203 0.000 0.938 73 K CB -0.628 31.960 32.500 0.145 0.000 0.737 73 K HN 0.786 nan 8.250 nan 0.000 0.458 74 D N -2.234 118.306 120.400 0.234 0.000 2.328 74 D HA 0.162 4.801 4.640 -0.001 0.000 0.226 74 D C 1.209 177.642 176.300 0.221 0.000 1.066 74 D CA 0.922 55.047 54.000 0.209 0.000 0.861 74 D CB -0.109 40.821 40.800 0.217 0.000 0.912 74 D HN 0.618 nan 8.370 nan 0.000 0.521 75 G N 0.887 109.833 108.800 0.244 0.000 2.217 75 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.246 75 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.246 75 G C 0.079 175.165 174.900 0.310 0.000 0.990 75 G CA 0.209 45.462 45.100 0.254 0.000 0.627 75 G HN 0.594 nan 8.290 nan 0.000 0.522 76 E N 0.483 120.844 120.200 0.267 0.000 2.360 76 E HA 0.548 4.898 4.350 -0.001 0.000 0.269 76 E C 0.151 176.821 176.600 0.116 0.000 1.022 76 E CA -0.620 55.889 56.400 0.182 0.000 0.887 76 E CB 0.161 29.978 29.700 0.196 0.000 0.990 76 E HN 0.701 nan 8.360 nan 0.000 0.426 77 F N 1.227 121.185 119.950 0.014 0.000 2.650 77 F HA 0.778 5.305 4.527 -0.001 0.000 0.320 77 F C -0.726 175.050 175.800 -0.040 0.000 1.091 77 F CA -0.938 57.034 58.000 -0.048 0.000 0.962 77 F CB 1.758 40.777 39.000 0.031 0.000 1.363 77 F HN 0.334 nan 8.300 nan 0.000 0.482 78 S N 0.753 116.537 115.700 0.139 0.000 2.615 78 S HA 0.904 5.373 4.470 -0.001 0.000 0.269 78 S C -1.610 173.038 174.600 0.079 0.000 1.161 78 S CA -0.445 57.755 58.200 0.001 0.000 0.817 78 S CB 1.528 64.666 63.200 -0.102 0.000 1.131 78 S HN 1.406 nan 8.310 nan 0.000 0.467 79 L N -0.570 120.644 121.223 -0.016 0.000 2.940 79 L HA 1.002 5.341 4.340 -0.001 0.000 0.270 79 L C -1.667 175.167 176.870 -0.060 0.000 1.030 79 L CA -1.019 53.821 54.840 -0.001 0.000 0.928 79 L CB 1.404 43.490 42.059 0.045 0.000 1.506 79 L HN 0.623 nan 8.230 nan 0.000 0.405 80 V N 0.599 120.498 119.914 -0.024 0.000 3.000 80 V HA 0.771 4.891 4.120 -0.001 0.000 0.300 80 V C -1.581 174.526 176.094 0.021 0.000 1.251 80 V CA -0.274 62.006 62.300 -0.034 0.000 0.972 80 V CB 2.455 34.228 31.823 -0.084 0.000 1.065 80 V HN 0.692 nan 8.190 nan 0.000 0.431 81 V N 5.470 125.399 119.914 0.026 0.000 2.656 81 V HA 0.473 4.593 4.120 -0.001 0.000 0.307 81 V C -0.129 176.035 176.094 0.117 0.000 1.051 81 V CA -0.746 61.601 62.300 0.078 0.000 0.893 81 V CB 1.682 33.550 31.823 0.076 0.000 0.999 81 V HN 1.000 nan 8.190 nan 0.000 0.426 82 H N 4.002 123.133 119.070 0.101 0.000 3.001 82 H HA 0.077 4.632 4.556 -0.001 0.000 0.334 82 H C 1.394 176.807 175.328 0.142 0.000 1.034 82 H CA 0.922 57.053 56.048 0.138 0.000 1.420 82 H CB 0.720 30.610 29.762 0.213 0.000 1.405 82 H HN 0.631 nan 8.280 nan 0.000 0.593 83 R N 3.014 123.516 120.500 0.003 0.000 2.119 83 R HA -0.183 4.157 4.340 -0.001 0.000 0.246 83 R C 1.328 177.735 176.300 0.178 0.000 1.146 83 R CA 1.816 57.962 56.100 0.077 0.000 0.962 83 R CB 0.129 30.407 30.300 -0.036 0.000 0.863 83 R HN 0.647 nan 8.270 nan 0.000 0.442 84 N N -0.638 118.272 118.700 0.349 0.000 2.550 84 N HA -0.126 4.613 4.740 -0.001 0.000 0.186 84 N C 0.135 175.467 175.510 -0.296 0.000 1.110 84 N CA 0.962 53.992 53.050 -0.032 0.000 0.912 84 N CB 0.149 38.524 38.487 -0.186 0.000 0.968 84 N HN 0.357 nan 8.380 nan 0.000 0.448 85 Y N 0.151 120.511 120.300 0.101 0.000 2.584 85 Y HA 0.303 4.852 4.550 -0.002 0.000 0.254 85 Y C 0.624 176.546 175.900 0.037 0.000 1.177 85 Y CA -0.488 57.641 58.100 0.048 0.000 1.216 85 Y CB 0.406 38.892 38.460 0.043 0.000 1.172 85 Y HN -0.219 nan 8.280 nan 0.000 0.529 86 R N 0.135 120.704 120.500 0.115 0.000 2.577 86 R HA 0.248 4.587 4.340 -0.001 0.000 0.269 86 R C 1.096 177.415 176.300 0.032 0.000 1.084 86 R CA 0.787 56.927 56.100 0.067 0.000 1.163 86 R CB 0.457 30.781 30.300 0.041 0.000 1.100 86 R HN 0.361 nan 8.270 nan 0.000 0.547 87 T N -2.082 112.484 114.554 0.019 0.000 4.712 87 T HA -0.160 4.190 4.350 -0.001 0.000 0.304 87 T C 0.259 174.965 174.700 0.011 0.000 1.250 87 T CA 1.212 63.316 62.100 0.007 0.000 2.371 87 T CB -1.829 67.037 68.868 -0.003 0.000 1.829 87 T HN 0.553 nan 8.240 nan 0.000 0.953 88 L N -0.251 120.987 121.223 0.026 0.000 2.766 88 L HA 0.554 4.893 4.340 -0.001 0.000 0.242 88 L C 2.222 179.105 176.870 0.022 0.000 1.136 88 L CA 0.154 55.011 54.840 0.029 0.000 0.933 88 L CB 0.008 42.101 42.059 0.057 0.000 1.241 88 L HN 0.734 nan 8.230 nan 0.000 0.522 89 G N 0.495 109.303 108.800 0.014 0.000 2.175 89 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.244 89 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.244 89 G C 0.826 175.725 174.900 -0.001 0.000 0.982 89 G CA 0.381 45.482 45.100 0.001 0.000 0.641 89 G HN 0.281 nan 8.290 nan 0.000 0.527 90 I N 1.093 121.672 120.570 0.014 0.000 2.202 90 I HA -0.023 4.146 4.170 -0.001 0.000 0.242 90 I C 3.026 179.137 176.117 -0.009 0.000 1.091 90 I CA 1.694 63.000 61.300 0.009 0.000 1.368 90 I CB -0.603 37.418 38.000 0.036 0.000 1.058 90 I HN 0.253 nan 8.210 nan 0.000 0.410 91 G N 0.393 109.187 108.800 -0.009 0.000 2.440 91 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.218 91 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.218 91 G C 1.663 176.530 174.900 -0.055 0.000 1.154 91 G CA 1.562 46.643 45.100 -0.031 0.000 0.767 91 G HN 0.289 nan 8.290 nan 0.000 0.552 92 T N 0.938 115.462 114.554 -0.049 0.000 2.708 92 T HA -0.042 4.307 4.350 -0.001 0.000 0.266 92 T C 2.266 176.924 174.700 -0.070 0.000 1.037 92 T CA 0.870 62.936 62.100 -0.058 0.000 1.146 92 T CB -0.220 68.625 68.868 -0.039 0.000 0.865 92 T HN 0.129 nan 8.240 nan 0.000 0.435 93 L N 0.416 121.603 121.223 -0.060 0.000 2.083 93 L HA -0.050 4.290 4.340 -0.001 0.000 0.209 93 L C 2.317 179.120 176.870 -0.113 0.000 1.083 93 L CA 1.297 56.091 54.840 -0.076 0.000 0.752 93 L CB -0.301 41.724 42.059 -0.056 0.000 0.899 93 L HN 0.319 nan 8.230 nan 0.000 0.433 94 L N -1.430 119.735 121.223 -0.096 0.000 2.056 94 L HA -0.209 4.130 4.340 -0.001 0.000 0.207 94 L C 2.427 179.192 176.870 -0.176 0.000 1.078 94 L CA 0.795 55.567 54.840 -0.113 0.000 0.749 94 L CB -0.452 41.583 42.059 -0.041 0.000 0.901 94 L HN 0.082 nan 8.230 nan 0.000 0.433 95 V N -0.177 119.630 119.914 -0.178 0.000 2.358 95 V HA -0.270 3.849 4.120 -0.001 0.000 0.246 95 V C 2.432 178.363 176.094 -0.272 0.000 1.047 95 V CA 1.654 63.780 62.300 -0.291 0.000 1.035 95 V CB -0.526 31.152 31.823 -0.242 0.000 0.658 95 V HN 0.407 nan 8.190 nan 0.000 0.452 96 K N -0.191 120.099 120.400 -0.183 0.000 2.097 96 K HA -0.153 4.166 4.320 -0.001 0.000 0.206 96 K C 2.214 178.687 176.600 -0.212 0.000 1.049 96 K CA 1.837 58.029 56.287 -0.157 0.000 0.933 96 K CB -0.406 32.025 32.500 -0.115 0.000 0.717 96 K HN 0.465 nan 8.250 nan 0.000 0.442 97 T N 1.865 116.251 114.554 -0.281 0.000 2.821 97 T HA -0.071 4.278 4.350 -0.001 0.000 0.267 97 T C 1.810 176.232 174.700 -0.463 0.000 1.046 97 T CA 0.934 62.772 62.100 -0.437 0.000 1.139 97 T CB -0.092 68.399 68.868 -0.630 0.000 0.871 97 T HN 0.119 nan 8.240 nan 0.000 0.454 98 L N 0.150 121.157 121.223 -0.361 0.000 2.093 98 L HA 0.028 4.367 4.340 -0.001 0.000 0.208 98 L C 2.409 179.172 176.870 -0.177 0.000 1.085 98 L CA 1.031 55.734 54.840 -0.228 0.000 0.755 98 L CB -0.538 41.342 42.059 -0.299 0.000 0.904 98 L HN 0.264 nan 8.230 nan 0.000 0.435 99 I N -0.108 120.333 120.570 -0.214 0.000 2.226 99 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 99 I C 2.620 178.683 176.117 -0.090 0.000 1.100 99 I CA 1.123 62.343 61.300 -0.133 0.000 1.374 99 I CB -0.148 37.779 38.000 -0.122 0.000 1.057 99 I HN 0.255 nan 8.210 nan 0.000 0.413 100 E N 1.329 121.460 120.200 -0.114 0.000 2.077 100 E HA -0.293 4.057 4.350 -0.001 0.000 0.193 100 E C 1.920 178.496 176.600 -0.039 0.000 0.989 100 E CA 1.637 57.986 56.400 -0.083 0.000 0.800 100 E CB -0.064 29.566 29.700 -0.116 0.000 0.746 100 E HN 0.334 nan 8.360 nan 0.000 0.452 101 E N -0.009 120.172 120.200 -0.031 0.000 2.077 101 E HA -0.096 4.253 4.350 -0.001 0.000 0.193 101 E C 1.866 178.510 176.600 0.073 0.000 0.989 101 E CA 1.584 58.029 56.400 0.075 0.000 0.800 101 E CB -0.623 29.204 29.700 0.213 0.000 0.746 101 E HN 0.315 nan 8.360 nan 0.000 0.452 102 A N 0.815 123.666 122.820 0.052 0.000 1.908 102 A HA -0.242 4.077 4.320 -0.001 0.000 0.218 102 A C 2.086 179.695 177.584 0.041 0.000 1.181 102 A CA 1.956 54.030 52.037 0.062 0.000 0.627 102 A CB -0.478 18.555 19.000 0.056 0.000 0.818 102 A HN 0.216 nan 8.150 nan 0.000 0.445 103 K N -0.299 120.109 120.400 0.014 0.000 2.057 103 K HA -0.108 4.212 4.320 -0.001 0.000 0.206 103 K C 2.044 178.655 176.600 0.017 0.000 1.050 103 K CA 1.526 57.817 56.287 0.007 0.000 0.935 103 K CB -0.164 32.328 32.500 -0.013 0.000 0.715 103 K HN 0.432 nan 8.250 nan 0.000 0.439 104 K N 0.621 121.035 120.400 0.023 0.000 2.147 104 K HA -0.083 4.237 4.320 -0.001 0.000 0.205 104 K C 2.048 178.671 176.600 0.038 0.000 1.049 104 K CA 1.622 57.927 56.287 0.030 0.000 0.936 104 K CB -0.023 32.501 32.500 0.039 0.000 0.722 104 K HN 0.140 nan 8.250 nan 0.000 0.446 105 S N -0.428 115.302 115.700 0.050 0.000 2.593 105 S HA 0.111 4.581 4.470 -0.001 0.000 0.217 105 S C 1.247 175.876 174.600 0.048 0.000 0.966 105 S CA 0.255 58.488 58.200 0.054 0.000 0.914 105 S CB 0.237 63.480 63.200 0.073 0.000 0.776 105 S HN 0.415 nan 8.310 nan 0.000 0.523 106 G N 1.322 110.146 108.800 0.040 0.000 2.176 106 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.252 106 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.252 106 G C -0.065 174.861 174.900 0.043 0.000 1.024 106 G CA 0.252 45.373 45.100 0.035 0.000 0.755 106 G HN 0.569 nan 8.290 nan 0.000 0.507 107 L N 0.684 121.940 121.223 0.054 0.000 2.426 107 L HA 0.284 4.624 4.340 -0.001 0.000 0.271 107 L C 2.061 178.962 176.870 0.051 0.000 1.169 107 L CA 0.297 55.177 54.840 0.066 0.000 0.836 107 L CB 1.019 43.133 42.059 0.091 0.000 1.112 107 L HN 0.370 nan 8.230 nan 0.000 0.465 108 S N -0.128 115.605 115.700 0.055 0.000 2.446 108 S HA -0.005 4.464 4.470 -0.001 0.000 0.225 108 S C 0.717 175.340 174.600 0.038 0.000 1.016 108 S CA 0.469 58.693 58.200 0.041 0.000 0.943 108 S CB -0.122 63.103 63.200 0.043 0.000 0.786 108 S HN 0.848 nan 8.310 nan 0.000 0.508 109 T N -0.589 114.003 114.554 0.064 0.000 2.889 109 T HA 0.646 4.995 4.350 -0.001 0.000 0.315 109 T C -0.957 173.818 174.700 0.125 0.000 1.291 109 T CA -0.524 61.616 62.100 0.066 0.000 1.028 109 T CB 1.598 70.509 68.868 0.072 0.000 1.235 109 T HN 0.677 nan 8.240 nan 0.000 0.491 110 V N -0.120 119.885 119.914 0.153 0.000 2.628 110 V HA 0.979 5.098 4.120 -0.001 0.000 0.306 110 V C -0.693 175.674 176.094 0.455 0.000 1.045 110 V CA -1.101 61.401 62.300 0.337 0.000 0.905 110 V CB 1.320 33.365 31.823 0.370 0.000 0.997 110 V HN 1.399 nan 8.190 nan 0.000 0.436 111 K N 3.152 123.815 120.400 0.438 0.000 2.555 111 K HA 0.824 5.143 4.320 -0.001 0.000 0.279 111 K C -1.547 174.906 176.600 -0.246 0.000 0.986 111 K CA -0.736 55.606 56.287 0.092 0.000 0.880 111 K CB 2.708 35.164 32.500 -0.074 0.000 1.474 111 K HN 0.933 nan 8.250 nan 0.000 0.433 112 F N -1.532 117.977 119.950 -0.736 0.000 2.662 112 F HA 0.675 5.201 4.527 -0.001 0.000 0.312 112 F C -1.922 173.500 175.800 -0.630 0.000 1.113 112 F CA -1.143 56.366 58.000 -0.818 0.000 0.951 112 F CB 1.223 39.474 39.000 -1.250 0.000 1.344 112 F HN 0.460 nan 8.300 nan 0.000 0.462 113 Y N -0.057 120.206 120.300 -0.063 0.000 2.477 113 Y HA 0.717 5.267 4.550 -0.001 0.000 0.347 113 Y C 0.229 176.232 175.900 0.173 0.000 0.981 113 Y CA -0.749 57.393 58.100 0.069 0.000 1.033 113 Y CB 2.473 41.035 38.460 0.170 0.000 1.245 113 Y HN 1.051 nan 8.280 nan 0.000 0.455 114 T N 1.449 116.072 114.554 0.115 0.000 2.653 114 T HA 0.536 4.885 4.350 -0.001 0.000 0.306 114 T C -1.773 172.520 174.700 -0.678 0.000 1.426 114 T CA -0.661 61.170 62.100 -0.447 0.000 1.008 114 T CB 0.705 69.493 68.868 -0.134 0.000 1.692 114 T HN 0.507 nan 8.240 nan 0.000 0.483 115 L N 2.178 122.994 121.223 -0.679 0.000 2.357 115 L HA 0.375 4.714 4.340 -0.001 0.000 0.273 115 L C -1.514 175.261 176.870 -0.158 0.000 1.080 115 L CA -2.104 52.514 54.840 -0.370 0.000 0.803 115 L CB 1.618 43.514 42.059 -0.272 0.000 1.174 115 L HN 0.540 nan 8.230 nan 0.000 0.443 116 P HA -0.143 nan 4.420 nan 0.000 0.219 116 P C 0.569 177.783 177.300 -0.144 0.000 1.146 116 P CA 1.014 64.028 63.100 -0.143 0.000 0.808 116 P CB 0.279 31.902 31.700 -0.129 0.000 0.779 117 E N -1.396 118.743 120.200 -0.101 0.000 2.427 117 E HA -0.068 4.282 4.350 -0.001 0.000 0.196 117 E C 0.847 177.399 176.600 -0.080 0.000 1.028 117 E CA 0.251 56.601 56.400 -0.083 0.000 0.864 117 E CB -0.909 28.758 29.700 -0.055 0.000 0.813 117 E HN 0.100 nan 8.360 nan 0.000 0.514 118 N N 1.067 119.711 118.700 -0.092 0.000 3.103 118 N HA 0.008 4.748 4.740 -0.001 0.000 0.305 118 N C 0.047 175.519 175.510 -0.063 0.000 1.232 118 N CA 0.205 53.206 53.050 -0.082 0.000 1.190 118 N CB -0.088 38.336 38.487 -0.106 0.000 1.461 118 N HN -0.017 nan 8.380 nan 0.000 0.538 119 T N 0.489 115.007 114.554 -0.060 0.000 2.665 119 T HA -0.085 4.265 4.350 -0.001 0.000 0.268 119 T C -1.354 173.326 174.700 -0.034 0.000 1.035 119 T CA 0.799 62.872 62.100 -0.046 0.000 1.151 119 T CB -0.808 68.034 68.868 -0.044 0.000 0.862 119 T HN 0.443 nan 8.240 nan 0.000 0.438 123 K N 1.676 122.095 120.400 0.031 0.000 2.057 123 K HA -0.002 4.317 4.320 -0.001 0.000 0.207 123 K C 1.943 178.552 176.600 0.015 0.000 1.049 123 K CA 1.673 57.977 56.287 0.027 0.000 0.931 123 K CB 0.047 32.550 32.500 0.005 0.000 0.714 123 K HN 0.314 nan 8.250 nan 0.000 0.440 124 I N 0.521 121.070 120.570 -0.034 0.000 2.142 124 I HA -0.222 3.948 4.170 -0.001 0.000 0.240 124 I C 2.533 178.638 176.117 -0.020 0.000 1.078 124 I CA 1.440 62.707 61.300 -0.055 0.000 1.343 124 I CB -0.821 37.099 38.000 -0.132 0.000 1.046 124 I HN 0.302 nan 8.210 nan 0.000 0.405 125 G N 0.909 109.661 108.800 -0.080 0.000 2.491 125 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.218 125 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.218 125 G C 1.792 176.862 174.900 0.282 0.000 1.180 125 G CA 0.737 45.862 45.100 0.042 0.000 0.774 125 G HN 0.304 nan 8.290 nan 0.000 0.562 126 R N 0.900 121.514 120.500 0.190 0.000 2.073 126 R HA -0.074 4.265 4.340 -0.001 0.000 0.234 126 R C 2.685 179.059 176.300 0.124 0.000 1.134 126 R CA 1.655 57.849 56.100 0.156 0.000 0.952 126 R CB -0.364 30.007 30.300 0.118 0.000 0.850 126 R HN 0.581 nan 8.270 nan 0.000 0.433 127 K N 0.895 121.352 120.400 0.095 0.000 2.211 127 K HA -0.088 4.232 4.320 -0.001 0.000 0.203 127 K C 1.690 178.335 176.600 0.075 0.000 1.050 127 K CA 1.249 57.575 56.287 0.065 0.000 0.945 127 K CB -0.096 32.428 32.500 0.039 0.000 0.732 127 K HN 0.193 nan 8.250 nan 0.000 0.451 128 L N 0.155 121.459 121.223 0.135 0.000 2.558 128 L HA 0.183 4.522 4.340 -0.001 0.000 0.225 128 L C 1.057 177.983 176.870 0.092 0.000 1.128 128 L CA 0.573 55.497 54.840 0.139 0.000 0.868 128 L CB 0.071 42.273 42.059 0.238 0.000 1.006 128 L HN 0.712 nan 8.230 nan 0.000 0.454 129 G N -0.709 108.155 108.800 0.105 0.000 2.184 129 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.206 129 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.206 129 G C 0.091 174.963 174.900 -0.047 0.000 0.995 129 G CA -0.704 44.392 45.100 -0.008 0.000 0.651 129 G HN 0.113 nan 8.290 nan 0.000 0.511 130 F N 1.940 121.908 119.950 0.031 0.000 2.484 130 F HA 0.531 5.057 4.527 -0.002 0.000 0.360 130 F C 1.128 176.895 175.800 -0.054 0.000 1.101 130 F CA 0.869 58.881 58.000 0.020 0.000 1.251 130 F CB 0.689 39.779 39.000 0.151 0.000 1.132 130 F HN 0.372 nan 8.300 nan 0.000 0.570 134 F N 3.474 123.209 119.950 -0.359 0.000 2.425 134 F HA 0.606 5.132 4.527 -0.002 0.000 0.331 134 F C -0.050 175.360 175.800 -0.650 0.000 1.085 134 F CA -0.763 57.045 58.000 -0.320 0.000 1.028 134 F CB 0.913 39.814 39.000 -0.165 0.000 1.177 134 F HN 0.309 nan 8.300 nan 0.000 0.487 135 Y N -0.367 120.087 120.300 0.257 0.000 2.655 135 Y HA 0.281 4.831 4.550 -0.001 0.000 0.336 135 Y C 0.998 176.963 175.900 0.107 0.000 1.154 135 Y CA -0.975 57.218 58.100 0.155 0.000 1.055 135 Y CB 1.097 39.644 38.460 0.145 0.000 1.295 135 Y HN 0.384 nan 8.280 nan 0.000 0.465 136 E N 0.280 120.629 120.200 0.248 0.000 2.106 136 E HA -0.123 4.226 4.350 -0.001 0.000 0.192 136 E C 0.495 177.189 176.600 0.156 0.000 0.984 136 E CA 1.472 57.959 56.400 0.145 0.000 0.806 136 E CB 0.099 29.865 29.700 0.111 0.000 0.750 136 E HN 0.697 nan 8.360 nan 0.000 0.458 137 D N 0.673 121.193 120.400 0.201 0.000 2.348 137 D HA 0.003 4.642 4.640 -0.001 0.000 0.211 137 D C 0.606 177.092 176.300 0.311 0.000 0.998 137 D CA 0.441 54.568 54.000 0.212 0.000 0.873 137 D CB 0.625 41.524 40.800 0.165 0.000 0.925 137 D HN 0.393 nan 8.370 nan 0.000 0.524 138 E N -0.939 119.461 120.200 0.333 0.000 2.417 138 E HA 0.349 4.699 4.350 -0.001 0.000 0.280 138 E C -1.239 175.617 176.600 0.426 0.000 1.112 138 E CA -0.989 55.648 56.400 0.395 0.000 0.863 138 E CB 1.690 31.720 29.700 0.549 0.000 1.346 138 E HN -0.151 nan 8.360 nan 0.000 0.443 139 V N -1.383 118.746 119.914 0.359 0.000 2.876 139 V HA 0.754 4.873 4.120 -0.001 0.000 0.312 139 V C -1.534 174.700 176.094 0.233 0.000 1.085 139 V CA -0.801 61.718 62.300 0.364 0.000 0.945 139 V CB 1.600 33.617 31.823 0.323 0.000 1.017 139 V HN 0.800 nan 8.190 nan 0.000 0.428 140 Y N 2.270 122.535 120.300 -0.059 0.000 2.361 140 Y HA 0.855 5.405 4.550 -0.001 0.000 0.337 140 Y C 0.115 175.661 175.900 -0.591 0.000 0.965 140 Y CA -0.317 57.526 58.100 -0.429 0.000 1.091 140 Y CB 1.879 40.206 38.460 -0.222 0.000 1.182 140 Y HN 1.167 nan 8.280 nan 0.000 0.450 141 G N 4.671 112.516 108.800 -1.592 0.000 2.452 141 G HA2 0.571 4.530 3.960 -0.001 0.000 0.324 141 G HA3 0.571 4.530 3.960 -0.001 0.000 0.324 141 G C -1.662 172.633 174.900 -1.008 0.000 1.214 141 G CA -0.567 43.776 45.100 -1.262 0.000 0.947 141 G HN 0.695 nan 8.290 nan 0.000 0.478 145 L N 0.534 121.728 121.223 -0.048 0.000 2.316 145 L HA 0.218 4.557 4.340 -0.001 0.000 0.207 145 L C 1.532 178.385 176.870 -0.028 0.000 1.070 145 L CA 1.319 56.131 54.840 -0.047 0.000 0.820 145 L CB 0.557 42.598 42.059 -0.031 0.000 0.992 145 L HN 0.927 nan 8.230 nan 0.000 0.466 146 T N 0.000 114.546 114.554 -0.013 0.000 3.816 146 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 146 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 146 T CB 0.000 68.871 68.868 0.006 0.000 0.612 146 T HN 0.000 nan 8.240 nan 0.000 0.658