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 3bpl_1_A DATA FIRST_RESID 3 DATA SEQUENCE cDITLQEIIK TLNSLTEQKT LcTELTVTDI FAASKNTTEK ETFcRAATVL DATA SEQUENCE RQFYSHHEKD TRcLGATAQQ FHRHKQLIRF LKRLDRNLWG LAGLNScPVK DATA SEQUENCE EANQSTLENF LERLKTIMRE KYSKcS 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 3 c HA 0.000 nan 4.570 nan 0.000 0.325 3 c C 0.000 174.147 174.090 0.094 0.000 1.270 3 c CA 0.000 56.360 56.329 0.052 0.000 1.963 3 c CB 0.000 42.569 42.510 0.098 0.000 2.134 4 D N 2.968 123.412 120.400 0.073 0.000 2.469 4 D HA 0.332 4.972 4.640 0.002 0.000 0.278 4 D C 1.539 177.875 176.300 0.060 0.000 1.231 4 D CA -0.711 53.325 54.000 0.060 0.000 1.075 4 D CB 0.449 41.269 40.800 0.032 0.000 1.121 4 D HN 0.753 nan 8.370 nan 0.000 0.571 5 I N -2.713 117.873 120.570 0.027 0.000 2.423 5 I HA -0.231 3.940 4.170 0.002 0.000 0.254 5 I C 1.643 177.744 176.117 -0.026 0.000 1.151 5 I CA 1.239 62.537 61.300 -0.002 0.000 1.421 5 I CB -1.000 36.994 38.000 -0.010 0.000 1.079 5 I HN 0.152 nan 8.210 nan 0.000 0.431 6 T N 2.113 116.656 114.554 -0.019 0.000 2.684 6 T HA -0.163 4.188 4.350 0.002 0.000 0.267 6 T C 1.867 176.524 174.700 -0.071 0.000 1.036 6 T CA 1.914 63.989 62.100 -0.041 0.000 1.148 6 T CB -0.422 68.426 68.868 -0.033 0.000 0.863 6 T HN 0.297 nan 8.240 nan 0.000 0.436 7 L N 0.917 122.108 121.223 -0.054 0.000 2.141 7 L HA 0.018 4.359 4.340 0.002 0.000 0.209 7 L C 2.449 179.248 176.870 -0.119 0.000 1.094 7 L CA 1.637 56.432 54.840 -0.074 0.000 0.763 7 L CB -0.753 41.323 42.059 0.028 0.000 0.908 7 L HN 0.242 nan 8.230 nan 0.000 0.437 8 Q N -0.807 118.915 119.800 -0.131 0.000 2.079 8 Q HA -0.191 4.149 4.340 0.002 0.000 0.200 8 Q C 2.032 177.920 176.000 -0.188 0.000 0.974 8 Q CA 1.732 57.395 55.803 -0.233 0.000 0.840 8 Q CB 0.060 28.685 28.738 -0.188 0.000 0.898 8 Q HN 0.612 nan 8.270 nan 0.000 0.430 9 E N 0.230 120.348 120.200 -0.136 0.000 2.051 9 E HA -0.192 4.159 4.350 0.002 0.000 0.192 9 E C 2.003 178.514 176.600 -0.148 0.000 0.991 9 E CA 1.090 57.410 56.400 -0.134 0.000 0.799 9 E CB -0.119 29.520 29.700 -0.101 0.000 0.748 9 E HN 0.397 nan 8.360 nan 0.000 0.449 10 I N 1.195 121.684 120.570 -0.134 0.000 2.194 10 I HA -0.315 3.856 4.170 0.002 0.000 0.246 10 I C 2.407 178.443 176.117 -0.135 0.000 1.093 10 I CA 1.201 62.425 61.300 -0.126 0.000 1.355 10 I CB -0.277 37.642 38.000 -0.134 0.000 1.046 10 I HN 0.135 nan 8.210 nan 0.000 0.413 11 I N 0.551 121.027 120.570 -0.158 0.000 2.163 11 I HA -0.287 3.884 4.170 0.002 0.000 0.240 11 I C 2.509 178.531 176.117 -0.158 0.000 1.081 11 I CA 1.487 62.692 61.300 -0.159 0.000 1.353 11 I CB -0.401 37.474 38.000 -0.208 0.000 1.054 11 I HN 0.153 nan 8.210 nan 0.000 0.407 12 K N 0.350 120.642 120.400 -0.180 0.000 2.044 12 K HA -0.178 4.143 4.320 0.002 0.000 0.210 12 K C 2.073 178.546 176.600 -0.211 0.000 1.049 12 K CA 2.088 58.267 56.287 -0.179 0.000 0.927 12 K CB -0.445 31.946 32.500 -0.181 0.000 0.713 12 K HN 0.282 nan 8.250 nan 0.000 0.443 13 T N 1.737 116.138 114.554 -0.254 0.000 2.746 13 T HA -0.106 4.244 4.350 0.002 0.000 0.267 13 T C 1.830 176.415 174.700 -0.190 0.000 1.039 13 T CA 1.061 62.953 62.100 -0.347 0.000 1.142 13 T CB -0.185 68.489 68.868 -0.323 0.000 0.866 13 T HN 0.102 nan 8.240 nan 0.000 0.444 14 L N 0.888 122.039 121.223 -0.121 0.000 1.994 14 L HA -0.136 4.205 4.340 0.002 0.000 0.208 14 L C 2.462 179.300 176.870 -0.053 0.000 1.071 14 L CA 1.510 56.312 54.840 -0.063 0.000 0.745 14 L CB -0.692 41.328 42.059 -0.065 0.000 0.892 14 L HN 0.364 nan 8.230 nan 0.000 0.431 15 N N -1.023 117.632 118.700 -0.075 0.000 2.094 15 N HA -0.236 4.505 4.740 0.002 0.000 0.191 15 N C 2.005 177.496 175.510 -0.031 0.000 1.023 15 N CA 1.437 54.453 53.050 -0.056 0.000 0.857 15 N CB -0.125 38.319 38.487 -0.071 0.000 1.013 15 N HN 0.163 nan 8.380 nan 0.000 0.426 16 S N 0.707 116.376 115.700 -0.052 0.000 2.359 16 S HA -0.015 4.456 4.470 0.002 0.000 0.224 16 S C 1.887 176.542 174.600 0.091 0.000 1.035 16 S CA 0.843 59.044 58.200 0.001 0.000 1.018 16 S CB -0.186 62.949 63.200 -0.109 0.000 0.876 16 S HN 0.216 nan 8.310 nan 0.000 0.448 17 L N 0.908 122.188 121.223 0.094 0.000 2.093 17 L HA -0.078 4.263 4.340 0.002 0.000 0.208 17 L C 2.682 179.596 176.870 0.073 0.000 1.085 17 L CA 1.681 56.600 54.840 0.132 0.000 0.755 17 L CB -0.958 41.178 42.059 0.130 0.000 0.904 17 L HN 0.513 nan 8.230 nan 0.000 0.435 18 T N -4.288 110.289 114.554 0.039 0.000 3.055 18 T HA -0.105 4.246 4.350 0.002 0.000 0.265 18 T C 1.452 176.167 174.700 0.025 0.000 1.111 18 T CA 0.513 62.627 62.100 0.024 0.000 1.118 18 T CB 0.085 68.954 68.868 0.003 0.000 0.909 18 T HN 0.152 nan 8.240 nan 0.000 0.501 19 E N 1.988 122.207 120.200 0.031 0.000 2.007 19 E HA -0.134 4.217 4.350 0.002 0.000 0.203 19 E C 1.139 177.759 176.600 0.033 0.000 1.020 19 E CA 1.428 57.845 56.400 0.029 0.000 0.845 19 E CB -0.014 29.709 29.700 0.038 0.000 0.779 19 E HN 0.724 nan 8.360 nan 0.000 0.466 20 Q N 0.990 120.817 119.800 0.045 0.000 2.337 20 Q HA 0.202 4.543 4.340 0.002 0.000 0.266 20 Q C -1.236 174.791 176.000 0.045 0.000 1.023 20 Q CA -0.802 55.026 55.803 0.041 0.000 0.829 20 Q CB 1.372 30.135 28.738 0.042 0.000 1.306 20 Q HN 0.168 nan 8.270 nan 0.000 0.449 21 K N 0.981 121.404 120.400 0.038 0.000 2.143 21 K HA 0.520 4.841 4.320 0.002 0.000 0.272 21 K C -0.126 176.499 176.600 0.042 0.000 1.001 21 K CA -0.431 55.879 56.287 0.039 0.000 0.915 21 K CB 1.030 33.550 32.500 0.033 0.000 1.047 21 K HN 0.765 nan 8.250 nan 0.000 0.458 22 T N -0.415 114.169 114.554 0.050 0.000 2.893 22 T HA 0.143 4.494 4.350 0.002 0.000 0.279 22 T C 0.985 175.713 174.700 0.047 0.000 0.991 22 T CA -0.952 61.181 62.100 0.055 0.000 0.950 22 T CB 0.553 69.471 68.868 0.083 0.000 1.223 22 T HN 0.479 nan 8.240 nan 0.000 0.585 23 L N -0.220 121.024 121.223 0.035 0.000 2.191 23 L HA 0.136 4.477 4.340 0.002 0.000 0.212 23 L C 1.873 178.747 176.870 0.007 0.000 1.103 23 L CA 1.459 56.303 54.840 0.007 0.000 0.769 23 L CB -0.639 41.405 42.059 -0.025 0.000 0.908 23 L HN 0.886 nan 8.230 nan 0.000 0.438 24 c N -1.118 117.509 118.600 0.044 0.000 2.881 24 c HA 0.181 4.752 4.570 0.002 0.000 0.290 24 c C 2.127 176.310 174.090 0.156 0.000 1.362 24 c CA 0.468 56.841 56.329 0.074 0.000 1.757 24 c CB -1.431 41.111 42.510 0.054 0.000 2.265 24 c HN 0.644 nan 8.230 nan 0.000 0.600 25 T N -2.377 112.229 114.554 0.086 0.000 3.118 25 T HA -0.002 4.349 4.350 0.002 0.000 0.260 25 T C 1.163 175.886 174.700 0.037 0.000 1.139 25 T CA 0.941 63.065 62.100 0.040 0.000 1.085 25 T CB -0.174 68.711 68.868 0.029 0.000 0.934 25 T HN 0.621 nan 8.240 nan 0.000 0.518 26 E N 0.563 120.792 120.200 0.049 0.000 2.318 26 E HA 0.239 4.590 4.350 0.002 0.000 0.193 26 E C 0.474 177.108 176.600 0.057 0.000 0.998 26 E CA -0.201 56.224 56.400 0.042 0.000 0.859 26 E CB 0.053 29.770 29.700 0.029 0.000 0.812 26 E HN 0.501 nan 8.360 nan 0.000 0.492 27 L N 2.091 123.364 121.223 0.084 0.000 2.499 27 L HA 0.003 4.344 4.340 0.002 0.000 0.281 27 L C 0.988 177.950 176.870 0.155 0.000 1.234 27 L CA 0.175 55.078 54.840 0.106 0.000 0.839 27 L CB 0.259 42.362 42.059 0.074 0.000 1.104 27 L HN 0.133 nan 8.230 nan 0.000 0.500 28 T N 0.023 114.656 114.554 0.133 0.000 2.944 28 T HA 0.697 5.048 4.350 0.002 0.000 0.284 28 T C -0.375 174.391 174.700 0.109 0.000 1.010 28 T CA -0.632 61.527 62.100 0.098 0.000 1.025 28 T CB 1.880 70.783 68.868 0.058 0.000 1.079 28 T HN 0.524 nan 8.240 nan 0.000 0.516 29 V N -1.849 118.075 119.914 0.017 0.000 3.188 29 V HA 0.643 4.764 4.120 0.002 0.000 0.305 29 V C -0.157 175.886 176.094 -0.085 0.000 1.232 29 V CA -1.193 61.067 62.300 -0.066 0.000 1.043 29 V CB 1.264 32.929 31.823 -0.264 0.000 1.068 29 V HN 0.997 nan 8.190 nan 0.000 0.439 30 T N 2.549 117.045 114.554 -0.097 0.000 2.765 30 T HA 0.109 4.460 4.350 0.002 0.000 0.284 30 T C -0.161 174.538 174.700 -0.003 0.000 0.946 30 T CA 0.782 62.855 62.100 -0.045 0.000 1.185 30 T CB -0.358 68.482 68.868 -0.047 0.000 0.887 30 T HN 0.944 nan 8.240 nan 0.000 0.532 31 D N 3.411 123.854 120.400 0.070 0.000 2.338 31 D HA 0.060 4.701 4.640 0.002 0.000 0.255 31 D C 1.168 177.493 176.300 0.043 0.000 1.237 31 D CA -0.647 53.453 54.000 0.167 0.000 0.883 31 D CB 0.232 41.143 40.800 0.185 0.000 1.087 31 D HN 0.635 nan 8.370 nan 0.000 0.485 32 I N 0.230 120.728 120.570 -0.120 0.000 3.928 32 I HA 0.202 4.373 4.170 0.002 0.000 0.335 32 I C 0.255 176.146 176.117 -0.376 0.000 1.325 32 I CA -0.239 60.896 61.300 -0.275 0.000 1.107 32 I CB -0.157 37.653 38.000 -0.316 0.000 1.014 32 I HN 0.107 nan 8.210 nan 0.000 0.400 33 F N 1.483 121.482 119.950 0.082 0.000 2.500 33 F HA 0.413 4.941 4.527 0.001 0.000 0.285 33 F C 2.646 178.463 175.800 0.028 0.000 1.088 33 F CA 0.539 58.556 58.000 0.029 0.000 1.432 33 F CB -0.158 38.837 39.000 -0.008 0.000 1.131 33 F HN 0.050 nan 8.300 nan 0.000 0.582 34 A N 0.265 123.212 122.820 0.212 0.000 2.216 34 A HA 0.289 4.610 4.320 0.002 0.000 0.214 34 A C 1.565 179.197 177.584 0.080 0.000 1.160 34 A CA 1.243 53.358 52.037 0.129 0.000 0.725 34 A CB -0.865 18.203 19.000 0.114 0.000 0.784 34 A HN 0.228 nan 8.150 nan 0.000 0.472 35 A N -0.423 122.435 122.820 0.063 0.000 2.812 35 A HA 0.502 4.823 4.320 0.002 0.000 0.294 35 A C 0.571 178.171 177.584 0.026 0.000 1.014 35 A CA 0.176 52.233 52.037 0.034 0.000 1.024 35 A CB -0.538 18.473 19.000 0.018 0.000 1.162 35 A HN 0.274 nan 8.150 nan 0.000 0.511 36 S N 0.806 116.533 115.700 0.045 0.000 2.519 36 S HA 0.086 4.557 4.470 0.002 0.000 0.310 36 S C 0.607 175.217 174.600 0.018 0.000 1.201 36 S CA 0.115 58.337 58.200 0.036 0.000 1.179 36 S CB -0.388 62.848 63.200 0.059 0.000 1.104 36 S HN 0.470 nan 8.310 nan 0.000 0.527 37 K N 3.858 124.261 120.400 0.005 0.000 2.862 37 K HA 0.082 4.403 4.320 0.002 0.000 0.229 37 K C 0.520 177.117 176.600 -0.005 0.000 1.107 37 K CA -0.155 56.132 56.287 0.000 0.000 1.222 37 K CB -0.412 32.086 32.500 -0.003 0.000 1.067 37 K HN 0.822 nan 8.250 nan 0.000 0.464 38 N N 1.335 120.032 118.700 -0.005 0.000 2.727 38 N HA -0.170 4.571 4.740 0.002 0.000 0.249 38 N C -0.433 175.064 175.510 -0.022 0.000 1.048 38 N CA 1.058 54.101 53.050 -0.012 0.000 0.714 38 N CB -1.091 37.390 38.487 -0.010 0.000 0.959 38 N HN 0.456 nan 8.380 nan 0.000 0.544 39 T N -3.202 111.336 114.554 -0.026 0.000 2.788 39 T HA 0.470 4.821 4.350 0.002 0.000 0.287 39 T C 1.084 175.749 174.700 -0.059 0.000 1.007 39 T CA -0.161 61.916 62.100 -0.039 0.000 1.005 39 T CB 0.945 69.789 68.868 -0.040 0.000 1.012 39 T HN 0.424 nan 8.240 nan 0.000 0.530 40 T N -1.544 112.967 114.554 -0.072 0.000 2.813 40 T HA 0.192 4.542 4.350 0.002 0.000 0.297 40 T C 1.120 175.722 174.700 -0.163 0.000 1.036 40 T CA -0.437 61.604 62.100 -0.098 0.000 1.044 40 T CB 0.601 69.416 68.868 -0.089 0.000 0.993 40 T HN 0.811 nan 8.240 nan 0.000 0.535 41 E N 0.505 120.575 120.200 -0.215 0.000 2.110 41 E HA -0.179 4.172 4.350 0.002 0.000 0.193 41 E C 2.001 178.223 176.600 -0.630 0.000 0.988 41 E CA 1.156 57.309 56.400 -0.412 0.000 0.804 41 E CB -0.034 29.456 29.700 -0.350 0.000 0.745 41 E HN 0.679 nan 8.360 nan 0.000 0.458 42 K N 0.399 120.592 120.400 -0.346 0.000 2.002 42 K HA -0.167 4.154 4.320 0.002 0.000 0.209 42 K C 2.148 178.656 176.600 -0.154 0.000 1.048 42 K CA 1.643 57.802 56.287 -0.214 0.000 0.930 42 K CB -0.113 32.328 32.500 -0.098 0.000 0.714 42 K HN 0.140 nan 8.250 nan 0.000 0.438 43 E N 0.023 120.147 120.200 -0.127 0.000 2.147 43 E HA -0.207 4.143 4.350 0.002 0.000 0.199 43 E C 1.973 178.543 176.600 -0.049 0.000 1.005 43 E CA 1.773 58.130 56.400 -0.072 0.000 0.810 43 E CB -0.129 29.533 29.700 -0.063 0.000 0.736 43 E HN 0.315 nan 8.360 nan 0.000 0.460 44 T N 0.776 115.261 114.554 -0.114 0.000 2.643 44 T HA -0.149 4.202 4.350 0.002 0.000 0.264 44 T C 1.492 176.267 174.700 0.125 0.000 1.045 44 T CA 1.198 63.270 62.100 -0.045 0.000 1.155 44 T CB -0.368 68.440 68.868 -0.100 0.000 0.863 44 T HN 0.062 nan 8.240 nan 0.000 0.420 45 F N 1.132 121.127 119.950 0.075 0.000 2.043 45 F HA -0.140 4.388 4.527 0.002 0.000 0.297 45 F C 2.978 178.854 175.800 0.128 0.000 1.121 45 F CA -0.042 58.017 58.000 0.098 0.000 1.199 45 F CB -1.737 37.302 39.000 0.064 0.000 0.968 45 F HN 0.259 nan 8.300 nan 0.000 0.478 46 c N 1.250 120.017 118.600 0.278 0.000 2.398 46 c HA -0.197 4.374 4.570 0.002 0.000 0.276 46 c C 3.056 177.316 174.090 0.284 0.000 1.222 46 c CA 1.155 57.615 56.329 0.218 0.000 1.746 46 c CB -1.016 41.494 42.510 -0.001 0.000 2.039 46 c HN 0.383 nan 8.230 nan 0.000 0.470 47 R N 0.449 121.058 120.500 0.182 0.000 2.073 47 R HA -0.096 4.245 4.340 0.002 0.000 0.234 47 R C 2.503 178.919 176.300 0.194 0.000 1.134 47 R CA 1.615 57.801 56.100 0.144 0.000 0.952 47 R CB -0.761 29.565 30.300 0.044 0.000 0.850 47 R HN 0.637 nan 8.270 nan 0.000 0.433 48 A N 1.373 124.338 122.820 0.241 0.000 1.908 48 A HA -0.152 4.169 4.320 0.002 0.000 0.218 48 A C 2.403 180.207 177.584 0.366 0.000 1.181 48 A CA 1.807 54.065 52.037 0.368 0.000 0.627 48 A CB -0.608 18.612 19.000 0.366 0.000 0.818 48 A HN 0.412 nan 8.150 nan 0.000 0.445 49 A N -0.856 122.171 122.820 0.345 0.000 1.883 49 A HA -0.130 4.191 4.320 0.002 0.000 0.217 49 A C 2.329 180.048 177.584 0.225 0.000 1.186 49 A CA 2.455 54.690 52.037 0.330 0.000 0.624 49 A CB -1.409 17.884 19.000 0.489 0.000 0.822 49 A HN 0.454 nan 8.150 nan 0.000 0.444 50 T N -0.290 114.399 114.554 0.226 0.000 2.684 50 T HA -0.139 4.212 4.350 0.002 0.000 0.267 50 T C 1.887 176.610 174.700 0.039 0.000 1.036 50 T CA 1.623 63.786 62.100 0.105 0.000 1.148 50 T CB -0.580 68.372 68.868 0.139 0.000 0.863 50 T HN 0.153 nan 8.240 nan 0.000 0.436 51 V N 1.648 121.602 119.914 0.068 0.000 2.255 51 V HA -0.156 3.965 4.120 0.002 0.000 0.247 51 V C 2.554 178.629 176.094 -0.033 0.000 1.051 51 V CA 1.623 63.903 62.300 -0.034 0.000 1.018 51 V CB -0.734 31.014 31.823 -0.125 0.000 0.641 51 V HN 0.443 nan 8.190 nan 0.000 0.445 52 L N -0.517 120.750 121.223 0.073 0.000 2.046 52 L HA -0.204 4.137 4.340 0.002 0.000 0.208 52 L C 2.735 179.669 176.870 0.107 0.000 1.077 52 L CA 1.920 56.854 54.840 0.157 0.000 0.747 52 L CB -0.674 41.558 42.059 0.288 0.000 0.896 52 L HN 0.306 nan 8.230 nan 0.000 0.432 53 R N 0.408 120.877 120.500 -0.052 0.000 2.083 53 R HA -0.259 4.082 4.340 0.002 0.000 0.237 53 R C 2.350 178.272 176.300 -0.631 0.000 1.137 53 R CA 2.025 57.799 56.100 -0.544 0.000 0.951 53 R CB -0.219 29.899 30.300 -0.304 0.000 0.851 53 R HN 0.357 nan 8.270 nan 0.000 0.434 54 Q N -0.525 119.115 119.800 -0.267 0.000 2.096 54 Q HA -0.223 4.118 4.340 0.002 0.000 0.204 54 Q C 1.812 177.719 176.000 -0.156 0.000 0.982 54 Q CA 2.008 57.689 55.803 -0.203 0.000 0.850 54 Q CB -0.254 28.411 28.738 -0.122 0.000 0.901 54 Q HN 0.419 nan 8.270 nan 0.000 0.422 55 F N 0.345 120.195 119.950 -0.166 0.000 2.031 55 F HA -0.273 4.255 4.527 0.001 0.000 0.295 55 F C 2.097 177.943 175.800 0.077 0.000 1.133 55 F CA 2.096 60.108 58.000 0.019 0.000 1.188 55 F CB -0.675 38.373 39.000 0.080 0.000 0.974 55 F HN 0.330 nan 8.300 nan 0.000 0.473 56 Y N -1.422 119.071 120.300 0.321 0.000 2.274 56 Y HA -0.063 4.489 4.550 0.002 0.000 0.290 56 Y C 2.449 178.360 175.900 0.019 0.000 1.145 56 Y CA 1.044 59.250 58.100 0.177 0.000 1.203 56 Y CB -1.599 36.951 38.460 0.150 0.000 0.984 56 Y HN 0.057 nan 8.280 nan 0.000 0.533 57 S N -0.064 115.458 115.700 -0.298 0.000 2.356 57 S HA -0.273 4.198 4.470 0.002 0.000 0.223 57 S C 1.907 176.415 174.600 -0.154 0.000 1.032 57 S CA 1.800 59.868 58.200 -0.221 0.000 1.005 57 S CB -0.574 62.431 63.200 -0.323 0.000 0.867 57 S HN 0.796 nan 8.310 nan 0.000 0.449 58 H N -0.593 118.265 119.070 -0.354 0.000 2.436 58 H HA 0.116 4.673 4.556 0.001 0.000 0.294 58 H C 1.471 176.462 175.328 -0.562 0.000 1.048 58 H CA 1.510 57.262 56.048 -0.494 0.000 1.353 58 H CB 0.109 29.445 29.762 -0.710 0.000 1.414 58 H HN 0.418 nan 8.280 nan 0.000 0.536 59 H N -0.854 118.095 119.070 -0.202 0.000 2.652 59 H HA 0.088 4.645 4.556 0.001 0.000 0.274 59 H C 1.657 176.989 175.328 0.007 0.000 1.021 59 H CA 0.501 56.430 56.048 -0.198 0.000 1.187 59 H CB 0.422 29.941 29.762 -0.406 0.000 1.505 59 H HN 0.553 nan 8.280 nan 0.000 0.530 60 E N 2.501 122.756 120.200 0.091 0.000 2.035 60 E HA -0.208 4.143 4.350 0.002 0.000 0.204 60 E C 1.112 177.802 176.600 0.151 0.000 1.025 60 E CA 1.917 58.378 56.400 0.103 0.000 0.835 60 E CB 0.132 29.860 29.700 0.047 0.000 0.764 60 E HN 0.457 nan 8.360 nan 0.000 0.457 61 K N 0.687 121.114 120.400 0.044 0.000 2.596 61 K HA 0.122 4.443 4.320 0.002 0.000 0.211 61 K C -0.215 176.380 176.600 -0.008 0.000 1.046 61 K CA -0.111 56.189 56.287 0.021 0.000 1.202 61 K CB 0.242 32.735 32.500 -0.012 0.000 0.925 61 K HN -0.005 nan 8.250 nan 0.000 0.486 62 D N 1.647 122.048 120.400 0.002 0.000 2.371 62 D HA 0.009 4.650 4.640 0.002 0.000 0.256 62 D C 0.304 176.545 176.300 -0.099 0.000 1.193 62 D CA 0.215 54.183 54.000 -0.053 0.000 0.881 62 D CB 1.530 42.321 40.800 -0.016 0.000 1.143 62 D HN 0.091 nan 8.370 nan 0.000 0.473 63 T N 4.739 119.253 114.554 -0.066 0.000 2.652 63 T HA -0.196 4.155 4.350 0.002 0.000 0.267 63 T C 1.917 176.566 174.700 -0.085 0.000 1.039 63 T CA 1.224 63.291 62.100 -0.056 0.000 1.153 63 T CB 0.026 68.875 68.868 -0.033 0.000 0.863 63 T HN 0.505 nan 8.240 nan 0.000 0.428 64 R N 0.463 120.911 120.500 -0.086 0.000 2.115 64 R HA -0.157 4.184 4.340 0.002 0.000 0.239 64 R C 2.816 179.024 176.300 -0.152 0.000 1.133 64 R CA 1.898 57.942 56.100 -0.093 0.000 0.935 64 R CB -1.396 28.856 30.300 -0.079 0.000 0.853 64 R HN 0.417 nan 8.270 nan 0.000 0.433 65 c N 1.144 119.585 118.600 -0.265 0.000 2.398 65 c HA -0.087 4.484 4.570 0.002 0.000 0.276 65 c C 1.392 175.216 174.090 -0.442 0.000 1.222 65 c CA 0.075 56.122 56.329 -0.470 0.000 1.746 65 c CB -0.950 40.966 42.510 -0.990 0.000 2.039 65 c HN 0.306 nan 8.230 nan 0.000 0.470 66 L N 1.506 122.508 121.223 -0.369 0.000 2.456 66 L HA 0.317 4.658 4.340 0.002 0.000 0.277 66 L C 1.386 178.231 176.870 -0.041 0.000 1.124 66 L CA -0.127 54.627 54.840 -0.144 0.000 0.880 66 L CB -0.183 41.852 42.059 -0.039 0.000 1.192 66 L HN 0.389 nan 8.230 nan 0.000 0.463 67 G N 2.404 111.200 108.800 -0.006 0.000 2.597 67 G HA2 0.225 4.186 3.960 0.002 0.000 0.194 67 G HA3 0.225 4.186 3.960 0.002 0.000 0.194 67 G C 0.839 175.753 174.900 0.023 0.000 1.625 67 G CA 0.442 45.544 45.100 0.003 0.000 1.050 67 G HN 0.709 nan 8.290 nan 0.000 0.531 68 A N -1.687 121.144 122.820 0.018 0.000 2.358 68 A HA 0.485 4.806 4.320 0.002 0.000 0.223 68 A C 1.109 178.696 177.584 0.004 0.000 1.218 68 A CA 1.239 53.281 52.037 0.009 0.000 0.942 68 A CB -0.026 18.975 19.000 0.001 0.000 1.005 68 A HN 0.944 nan 8.150 nan 0.000 0.514 69 T N -3.854 110.708 114.554 0.015 0.000 2.888 69 T HA 0.639 4.990 4.350 0.002 0.000 0.284 69 T C 1.137 175.840 174.700 0.005 0.000 1.017 69 T CA 0.001 62.104 62.100 0.006 0.000 1.022 69 T CB 1.736 70.614 68.868 0.017 0.000 1.013 69 T HN 0.547 nan 8.240 nan 0.000 0.465 70 A N 1.075 123.871 122.820 -0.040 0.000 1.958 70 A HA -0.204 4.117 4.320 0.002 0.000 0.221 70 A C 2.314 179.873 177.584 -0.042 0.000 1.178 70 A CA 2.148 54.112 52.037 -0.122 0.000 0.642 70 A CB -1.115 17.830 19.000 -0.091 0.000 0.816 70 A HN 0.978 nan 8.150 nan 0.000 0.453 71 Q N -0.649 119.193 119.800 0.070 0.000 2.084 71 Q HA -0.262 4.079 4.340 0.002 0.000 0.202 71 Q C 2.233 178.302 176.000 0.115 0.000 0.978 71 Q CA 1.871 57.754 55.803 0.133 0.000 0.844 71 Q CB -0.202 28.595 28.738 0.098 0.000 0.898 71 Q HN 0.835 nan 8.270 nan 0.000 0.426 72 Q N -0.601 119.249 119.800 0.082 0.000 2.124 72 Q HA -0.179 4.162 4.340 0.002 0.000 0.202 72 Q C 1.910 177.967 176.000 0.095 0.000 0.977 72 Q CA 1.358 57.205 55.803 0.074 0.000 0.850 72 Q CB -0.261 28.506 28.738 0.048 0.000 0.901 72 Q HN 0.378 nan 8.270 nan 0.000 0.429 73 F N 1.254 121.159 119.950 -0.076 0.000 2.102 73 F HA -0.236 4.292 4.527 0.001 0.000 0.298 73 F C 2.264 178.021 175.800 -0.071 0.000 1.105 73 F CA 1.619 59.553 58.000 -0.109 0.000 1.239 73 F CB -0.091 38.757 39.000 -0.253 0.000 0.991 73 F HN 0.109 nan 8.300 nan 0.000 0.474 74 H N 0.272 119.501 119.070 0.264 0.000 2.357 74 H HA -0.023 4.534 4.556 0.002 0.000 0.301 74 H C 2.484 177.797 175.328 -0.024 0.000 1.082 74 H CA 1.580 57.697 56.048 0.115 0.000 1.342 74 H CB -0.565 29.272 29.762 0.124 0.000 1.389 74 H HN 0.287 nan 8.280 nan 0.000 0.511 75 R N -0.225 120.350 120.500 0.125 0.000 2.096 75 R HA -0.194 4.147 4.340 0.002 0.000 0.240 75 R C 2.322 178.620 176.300 -0.004 0.000 1.139 75 R CA 1.705 57.829 56.100 0.040 0.000 0.952 75 R CB -0.443 29.893 30.300 0.060 0.000 0.854 75 R HN 0.388 nan 8.270 nan 0.000 0.436 76 H N 1.108 120.118 119.070 -0.100 0.000 2.326 76 H HA -0.036 4.521 4.556 0.002 0.000 0.301 76 H C 1.843 177.065 175.328 -0.177 0.000 1.081 76 H CA 1.519 57.489 56.048 -0.130 0.000 1.334 76 H CB 0.148 29.810 29.762 -0.166 0.000 1.385 76 H HN -0.108 nan 8.280 nan 0.000 0.504 77 K N 0.430 120.631 120.400 -0.332 0.000 2.074 77 K HA -0.217 4.104 4.320 0.002 0.000 0.209 77 K C 2.292 178.699 176.600 -0.320 0.000 1.048 77 K CA 1.665 57.738 56.287 -0.356 0.000 0.926 77 K CB -0.440 31.922 32.500 -0.231 0.000 0.713 77 K HN 0.556 nan 8.250 nan 0.000 0.444 78 Q N 0.617 120.238 119.800 -0.300 0.000 2.079 78 Q HA -0.133 4.208 4.340 0.002 0.000 0.200 78 Q C 2.197 177.851 176.000 -0.578 0.000 0.974 78 Q CA 1.002 56.509 55.803 -0.493 0.000 0.840 78 Q CB -0.095 28.336 28.738 -0.512 0.000 0.898 78 Q HN 0.194 nan 8.270 nan 0.000 0.430 79 L N 0.704 121.720 121.223 -0.346 0.000 1.990 79 L HA -0.246 4.095 4.340 0.002 0.000 0.213 79 L C 2.057 178.838 176.870 -0.147 0.000 1.072 79 L CA 1.751 56.480 54.840 -0.185 0.000 0.755 79 L CB -0.659 41.378 42.059 -0.038 0.000 0.889 79 L HN 0.293 nan 8.230 nan 0.000 0.432 80 I N -0.231 120.200 120.570 -0.231 0.000 2.151 80 I HA -0.313 3.858 4.170 0.002 0.000 0.243 80 I C 2.765 178.764 176.117 -0.197 0.000 1.080 80 I CA 1.653 62.846 61.300 -0.178 0.000 1.339 80 I CB -1.271 36.557 38.000 -0.288 0.000 1.039 80 I HN 0.455 nan 8.210 nan 0.000 0.409 81 R N 0.221 120.584 120.500 -0.228 0.000 2.094 81 R HA -0.215 4.126 4.340 0.002 0.000 0.239 81 R C 2.416 178.734 176.300 0.029 0.000 1.137 81 R CA 1.787 57.797 56.100 -0.150 0.000 0.943 81 R CB -0.255 29.935 30.300 -0.184 0.000 0.850 81 R HN 0.117 nan 8.270 nan 0.000 0.433 82 F N 0.947 120.839 119.950 -0.096 0.000 2.171 82 F HA -0.150 4.378 4.527 0.001 0.000 0.300 82 F C 2.197 177.957 175.800 -0.067 0.000 1.090 82 F CA 0.835 58.794 58.000 -0.068 0.000 1.293 82 F CB -0.945 38.032 39.000 -0.038 0.000 1.013 82 F HN 0.068 nan 8.300 nan 0.000 0.486 83 L N -0.201 121.095 121.223 0.121 0.000 2.042 83 L HA -0.262 4.079 4.340 0.002 0.000 0.210 83 L C 2.438 179.274 176.870 -0.056 0.000 1.076 83 L CA 1.496 56.393 54.840 0.096 0.000 0.749 83 L CB -0.701 41.478 42.059 0.199 0.000 0.893 83 L HN 0.091 nan 8.230 nan 0.000 0.432 84 K N -0.093 120.088 120.400 -0.365 0.000 2.063 84 K HA -0.196 4.125 4.320 0.002 0.000 0.208 84 K C 2.230 178.752 176.600 -0.130 0.000 1.048 84 K CA 1.418 57.423 56.287 -0.471 0.000 0.928 84 K CB -0.181 32.011 32.500 -0.513 0.000 0.713 84 K HN 0.269 nan 8.250 nan 0.000 0.442 85 R N 0.766 121.240 120.500 -0.044 0.000 2.091 85 R HA -0.101 4.240 4.340 0.002 0.000 0.238 85 R C 2.404 178.708 176.300 0.006 0.000 1.136 85 R CA 1.200 57.294 56.100 -0.009 0.000 0.959 85 R CB -0.399 29.898 30.300 -0.006 0.000 0.856 85 R HN 0.172 nan 8.270 nan 0.000 0.437 86 L N 0.489 121.731 121.223 0.032 0.000 2.017 86 L HA -0.227 4.114 4.340 0.002 0.000 0.208 86 L C 2.319 179.253 176.870 0.107 0.000 1.073 86 L CA 1.450 56.326 54.840 0.060 0.000 0.745 86 L CB -0.565 41.555 42.059 0.102 0.000 0.894 86 L HN 0.235 nan 8.230 nan 0.000 0.432 87 D N 0.386 120.873 120.400 0.146 0.000 2.108 87 D HA -0.229 4.412 4.640 0.002 0.000 0.190 87 D C 2.254 178.655 176.300 0.167 0.000 0.995 87 D CA 1.661 55.778 54.000 0.195 0.000 0.834 87 D CB -0.019 40.947 40.800 0.277 0.000 0.967 87 D HN 0.084 nan 8.370 nan 0.000 0.446 88 R N -0.265 120.297 120.500 0.102 0.000 2.127 88 R HA -0.095 4.246 4.340 0.002 0.000 0.238 88 R C 2.093 178.482 176.300 0.149 0.000 1.134 88 R CA 1.077 57.245 56.100 0.113 0.000 0.975 88 R CB -0.368 29.963 30.300 0.053 0.000 0.865 88 R HN 0.293 nan 8.270 nan 0.000 0.447 89 N N 0.864 119.618 118.700 0.090 0.000 2.135 89 N HA -0.047 4.694 4.740 0.002 0.000 0.186 89 N C 1.931 177.473 175.510 0.054 0.000 1.027 89 N CA 0.867 53.947 53.050 0.050 0.000 0.849 89 N CB -0.191 38.289 38.487 -0.012 0.000 1.002 89 N HN 0.125 nan 8.380 nan 0.000 0.425 90 L N -0.277 120.989 121.223 0.071 0.000 2.042 90 L HA -0.189 4.152 4.340 0.002 0.000 0.210 90 L C 2.413 179.408 176.870 0.207 0.000 1.076 90 L CA 1.095 55.974 54.840 0.064 0.000 0.749 90 L CB -0.291 41.856 42.059 0.147 0.000 0.893 90 L HN 0.410 nan 8.230 nan 0.000 0.432 91 W N 0.759 122.096 121.300 0.062 0.000 2.381 91 W HA -0.148 4.513 4.660 0.001 0.000 0.301 91 W C 2.055 178.613 176.519 0.065 0.000 1.205 91 W CA 1.512 58.905 57.345 0.080 0.000 1.285 91 W CB -0.224 29.282 29.460 0.077 0.000 1.133 91 W HN 0.210 nan 8.180 nan 0.000 0.521 92 G N 0.950 109.889 108.800 0.231 0.000 2.432 92 G HA2 -0.292 3.669 3.960 0.002 0.000 0.219 92 G HA3 -0.292 3.669 3.960 0.002 0.000 0.219 92 G C 1.329 176.246 174.900 0.028 0.000 1.135 92 G CA 0.853 46.014 45.100 0.102 0.000 0.767 92 G HN 0.209 nan 8.290 nan 0.000 0.550 93 L N 0.944 122.181 121.223 0.024 0.000 2.056 93 L HA 0.194 4.535 4.340 0.002 0.000 0.207 93 L C 3.111 180.048 176.870 0.113 0.000 1.078 93 L CA 1.853 56.705 54.840 0.020 0.000 0.749 93 L CB -0.491 41.480 42.059 -0.146 0.000 0.901 93 L HN 0.247 nan 8.230 nan 0.000 0.433 94 A N -1.068 121.815 122.820 0.105 0.000 1.854 94 A HA 0.224 4.545 4.320 0.002 0.000 0.214 94 A C 1.743 179.272 177.584 -0.091 0.000 1.192 94 A CA 1.109 53.182 52.037 0.061 0.000 0.611 94 A CB -1.078 17.921 19.000 -0.002 0.000 0.832 94 A HN 0.712 nan 8.150 nan 0.000 0.442 95 G N -1.282 107.381 108.800 -0.228 0.000 2.225 95 G HA2 -0.171 3.790 3.960 0.002 0.000 0.264 95 G HA3 -0.171 3.790 3.960 0.002 0.000 0.264 95 G C -0.159 174.579 174.900 -0.270 0.000 1.060 95 G CA 0.407 45.369 45.100 -0.230 0.000 0.833 95 G HN 0.539 nan 8.290 nan 0.000 0.498 96 L N -0.501 120.456 121.223 -0.443 0.000 2.329 96 L HA 0.443 4.784 4.340 0.002 0.000 0.279 96 L C 1.216 177.823 176.870 -0.438 0.000 1.014 96 L CA -1.284 53.346 54.840 -0.350 0.000 0.814 96 L CB 1.330 43.222 42.059 -0.279 0.000 1.257 96 L HN -0.018 nan 8.230 nan 0.000 0.424 97 N N 0.851 119.447 118.700 -0.174 0.000 2.331 97 N HA -0.057 4.684 4.740 0.002 0.000 0.180 97 N C 0.102 175.672 175.510 0.101 0.000 1.019 97 N CA 0.673 53.717 53.050 -0.010 0.000 0.881 97 N CB 0.292 38.799 38.487 0.034 0.000 0.972 97 N HN 0.734 nan 8.380 nan 0.000 0.435 98 S N -0.726 114.990 115.700 0.025 0.000 2.543 98 S HA 0.512 4.983 4.470 0.002 0.000 0.274 98 S C -0.847 173.782 174.600 0.050 0.000 1.149 98 S CA -1.150 57.119 58.200 0.115 0.000 0.866 98 S CB 1.463 64.726 63.200 0.106 0.000 1.111 98 S HN 0.277 nan 8.310 nan 0.000 0.457 99 c N 0.126 118.784 118.600 0.097 0.000 3.220 99 c HA 0.635 5.206 4.570 0.002 0.000 0.352 99 c C -2.810 171.322 174.090 0.070 0.000 1.031 99 c CA -1.311 55.053 56.329 0.059 0.000 1.338 99 c CB 0.075 42.613 42.510 0.047 0.000 1.763 99 c HN 0.815 nan 8.230 nan 0.000 0.548 100 P HA 0.159 nan 4.420 nan 0.000 0.267 100 P C 0.055 177.369 177.300 0.024 0.000 1.205 100 P CA 0.506 63.626 63.100 0.034 0.000 0.765 100 P CB 1.154 32.866 31.700 0.021 0.000 0.828 101 V N 4.297 124.224 119.914 0.021 0.000 2.306 101 V HA 0.056 4.176 4.120 0.002 0.000 0.286 101 V C 1.125 177.216 176.094 -0.004 0.000 1.404 101 V CA -0.426 61.878 62.300 0.007 0.000 1.467 101 V CB -1.134 30.693 31.823 0.008 0.000 1.459 101 V HN 0.530 nan 8.190 nan 0.000 0.518 102 K N 1.507 121.905 120.400 -0.003 0.000 2.278 102 K HA 0.586 4.907 4.320 0.002 0.000 0.289 102 K C -0.348 176.248 176.600 -0.007 0.000 1.080 102 K CA -0.099 56.184 56.287 -0.006 0.000 0.934 102 K CB 0.781 33.279 32.500 -0.003 0.000 1.093 102 K HN 0.587 nan 8.250 nan 0.000 0.459 103 E N 1.078 121.273 120.200 -0.009 0.000 2.442 103 E HA 0.410 4.761 4.350 0.002 0.000 0.278 103 E C -0.762 175.835 176.600 -0.005 0.000 1.082 103 E CA -0.775 55.621 56.400 -0.006 0.000 0.861 103 E CB 1.692 31.387 29.700 -0.008 0.000 1.462 103 E HN 0.492 nan 8.360 nan 0.000 0.458 104 A N 0.375 123.196 122.820 0.001 0.000 2.606 104 A HA 0.221 4.542 4.320 0.002 0.000 0.230 104 A C -0.230 177.360 177.584 0.010 0.000 1.279 104 A CA -0.236 51.802 52.037 0.002 0.000 1.010 104 A CB -0.180 18.821 19.000 0.002 0.000 1.271 104 A HN 0.505 nan 8.150 nan 0.000 0.584 105 N N 2.169 120.880 118.700 0.018 0.000 2.406 105 N HA 0.127 4.868 4.740 0.002 0.000 0.274 105 N C -0.216 175.318 175.510 0.039 0.000 1.249 105 N CA -0.067 53.002 53.050 0.032 0.000 0.951 105 N CB 0.440 38.953 38.487 0.043 0.000 1.241 105 N HN 0.371 nan 8.380 nan 0.000 0.485 106 Q N 1.019 120.841 119.800 0.036 0.000 2.396 106 Q HA 0.370 4.711 4.340 0.002 0.000 0.221 106 Q C -0.186 175.853 176.000 0.066 0.000 1.025 106 Q CA 0.118 55.944 55.803 0.040 0.000 0.946 106 Q CB 1.756 30.511 28.738 0.029 0.000 1.224 106 Q HN 0.525 nan 8.270 nan 0.000 0.539 107 S N -0.968 114.775 115.700 0.071 0.000 2.567 107 S HA 0.260 4.730 4.470 0.002 0.000 0.270 107 S C -1.231 173.421 174.600 0.086 0.000 1.152 107 S CA -0.541 57.723 58.200 0.105 0.000 0.835 107 S CB 1.752 65.066 63.200 0.191 0.000 1.115 107 S HN 0.472 nan 8.310 nan 0.000 0.459 108 T N 3.163 117.773 114.554 0.093 0.000 2.832 108 T HA 0.274 4.625 4.350 0.002 0.000 0.296 108 T C 1.452 176.202 174.700 0.084 0.000 0.968 108 T CA -0.311 61.833 62.100 0.073 0.000 1.107 108 T CB 0.479 69.384 68.868 0.062 0.000 0.916 108 T HN 0.601 nan 8.240 nan 0.000 0.517 109 L N 4.950 126.181 121.223 0.013 0.000 2.137 109 L HA -0.094 4.247 4.340 0.002 0.000 0.213 109 L C 2.268 179.179 176.870 0.068 0.000 1.085 109 L CA 2.106 56.917 54.840 -0.048 0.000 0.760 109 L CB -0.739 41.115 42.059 -0.342 0.000 0.893 109 L HN 0.884 nan 8.230 nan 0.000 0.434 110 E N -0.835 119.393 120.200 0.047 0.000 2.058 110 E HA -0.254 4.096 4.350 0.002 0.000 0.194 110 E C 1.769 178.415 176.600 0.078 0.000 0.997 110 E CA 1.531 57.964 56.400 0.054 0.000 0.801 110 E CB -0.065 29.659 29.700 0.039 0.000 0.746 110 E HN 0.618 nan 8.360 nan 0.000 0.450 111 N N 0.030 118.788 118.700 0.098 0.000 2.244 111 N HA -0.144 4.597 4.740 0.002 0.000 0.183 111 N C 1.651 177.240 175.510 0.131 0.000 1.016 111 N CA 0.834 53.940 53.050 0.093 0.000 0.866 111 N CB -0.504 38.041 38.487 0.097 0.000 0.980 111 N HN 0.217 nan 8.380 nan 0.000 0.430 112 F N 2.009 121.995 119.950 0.060 0.000 2.102 112 F HA -0.061 4.467 4.527 0.001 0.000 0.298 112 F C 2.087 177.937 175.800 0.084 0.000 1.105 112 F CA 1.151 59.237 58.000 0.143 0.000 1.239 112 F CB -0.273 38.808 39.000 0.135 0.000 0.991 112 F HN -0.100 nan 8.300 nan 0.000 0.474 113 L N -0.145 121.194 121.223 0.193 0.000 2.056 113 L HA -0.178 4.163 4.340 0.002 0.000 0.207 113 L C 2.402 179.236 176.870 -0.060 0.000 1.078 113 L CA 1.634 56.506 54.840 0.053 0.000 0.749 113 L CB -0.789 41.326 42.059 0.093 0.000 0.901 113 L HN 0.139 nan 8.230 nan 0.000 0.433 114 E N 0.484 120.661 120.200 -0.040 0.000 2.110 114 E HA -0.221 4.130 4.350 0.002 0.000 0.193 114 E C 2.275 178.785 176.600 -0.151 0.000 0.988 114 E CA 1.285 57.643 56.400 -0.070 0.000 0.804 114 E CB 0.013 29.692 29.700 -0.034 0.000 0.745 114 E HN 0.172 nan 8.360 nan 0.000 0.458 115 R N -0.592 119.767 120.500 -0.234 0.000 2.062 115 R HA -0.068 4.273 4.340 0.002 0.000 0.229 115 R C 2.305 178.253 176.300 -0.587 0.000 1.128 115 R CA 1.161 57.014 56.100 -0.411 0.000 0.960 115 R CB -0.423 29.567 30.300 -0.517 0.000 0.855 115 R HN 0.271 nan 8.270 nan 0.000 0.432 116 L N 1.895 122.714 121.223 -0.673 0.000 2.079 116 L HA -0.211 4.130 4.340 0.002 0.000 0.210 116 L C 2.166 178.889 176.870 -0.246 0.000 1.081 116 L CA 1.902 56.436 54.840 -0.509 0.000 0.752 116 L CB -0.491 41.354 42.059 -0.356 0.000 0.896 116 L HN 0.082 nan 8.230 nan 0.000 0.433 117 K N -1.590 118.698 120.400 -0.187 0.000 2.057 117 K HA -0.171 4.150 4.320 0.002 0.000 0.207 117 K C 1.880 178.416 176.600 -0.106 0.000 1.049 117 K CA 1.860 58.078 56.287 -0.115 0.000 0.931 117 K CB -0.165 32.282 32.500 -0.089 0.000 0.714 117 K HN 0.392 nan 8.250 nan 0.000 0.440 118 T N 1.443 115.915 114.554 -0.137 0.000 2.777 118 T HA -0.071 4.280 4.350 0.002 0.000 0.266 118 T C 1.775 176.420 174.700 -0.092 0.000 1.040 118 T CA 1.311 63.346 62.100 -0.108 0.000 1.141 118 T CB -0.094 68.700 68.868 -0.124 0.000 0.868 118 T HN 0.195 nan 8.240 nan 0.000 0.444 119 I N 0.747 121.233 120.570 -0.141 0.000 2.286 119 I HA -0.174 3.997 4.170 0.002 0.000 0.248 119 I C 2.366 178.501 176.117 0.029 0.000 1.115 119 I CA 0.959 62.218 61.300 -0.068 0.000 1.392 119 I CB -0.254 37.685 38.000 -0.102 0.000 1.065 119 I HN 0.244 nan 8.210 nan 0.000 0.418 120 M N -0.119 119.487 119.600 0.010 0.000 2.156 120 M HA -0.099 4.382 4.480 0.002 0.000 0.264 120 M C 2.345 178.678 176.300 0.055 0.000 1.067 120 M CA 1.563 56.887 55.300 0.040 0.000 1.131 120 M CB -1.210 31.376 32.600 -0.023 0.000 1.368 120 M HN 0.149 nan 8.290 nan 0.000 0.416 121 R N 0.082 120.595 120.500 0.023 0.000 2.096 121 R HA -0.163 4.178 4.340 0.002 0.000 0.235 121 R C 2.180 178.538 176.300 0.096 0.000 1.127 121 R CA 1.471 57.605 56.100 0.055 0.000 0.968 121 R CB -0.279 30.028 30.300 0.011 0.000 0.861 121 R HN 0.505 nan 8.270 nan 0.000 0.440 122 E N 0.778 121.011 120.200 0.055 0.000 2.072 122 E HA -0.205 4.146 4.350 0.002 0.000 0.191 122 E C 1.914 178.553 176.600 0.066 0.000 0.985 122 E CA 0.945 57.373 56.400 0.046 0.000 0.801 122 E CB 0.173 29.884 29.700 0.018 0.000 0.750 122 E HN -0.043 nan 8.360 nan 0.000 0.452 123 K N 0.293 120.752 120.400 0.098 0.000 2.063 123 K HA -0.209 4.112 4.320 0.002 0.000 0.208 123 K C 2.029 178.697 176.600 0.114 0.000 1.048 123 K CA 1.447 57.807 56.287 0.123 0.000 0.928 123 K CB -0.683 31.938 32.500 0.202 0.000 0.713 123 K HN 0.278 nan 8.250 nan 0.000 0.442 124 Y N 1.606 121.916 120.300 0.017 0.000 2.163 124 Y HA -0.218 4.333 4.550 0.001 0.000 0.288 124 Y C 2.414 178.314 175.900 0.001 0.000 1.136 124 Y CA 2.378 60.479 58.100 0.002 0.000 1.147 124 Y CB -0.632 37.819 38.460 -0.014 0.000 0.987 124 Y HN 0.225 nan 8.280 nan 0.000 0.509 125 S N -0.353 115.347 115.700 -0.001 0.000 2.493 125 S HA -0.162 4.309 4.470 0.002 0.000 0.243 125 S C 1.794 176.326 174.600 -0.113 0.000 0.991 125 S CA 0.931 59.087 58.200 -0.072 0.000 0.957 125 S CB -0.294 62.914 63.200 0.014 0.000 0.756 125 S HN 0.318 nan 8.310 nan 0.000 0.521 126 K N 1.441 121.784 120.400 -0.094 0.000 2.005 126 K HA 0.132 4.452 4.320 0.002 0.000 0.206 126 K C 1.518 178.053 176.600 -0.108 0.000 1.044 126 K CA 0.790 57.033 56.287 -0.074 0.000 0.942 126 K CB -1.466 31.015 32.500 -0.031 0.000 0.727 126 K HN 0.678 nan 8.250 nan 0.000 0.439 127 c N 0.997 119.515 118.600 -0.137 0.000 2.689 127 c HA 0.594 5.165 4.570 0.002 0.000 0.409 127 c C 1.003 174.981 174.090 -0.186 0.000 1.293 127 c CA -0.980 55.269 56.329 -0.134 0.000 2.136 127 c CB 0.406 42.849 42.510 -0.111 0.000 2.719 127 c HN 0.381 nan 8.230 nan 0.000 0.644 128 S N 0.000 115.626 115.700 -0.123 0.000 2.498 128 S HA 0.000 4.471 4.470 0.002 0.000 0.327 128 S CA 0.000 58.133 58.200 -0.112 0.000 1.107 128 S CB 0.000 63.141 63.200 -0.098 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517