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 3dof_1_B DATA FIRST_RESID 14 DATA SEQUENCE SSASDAEFDA VVGYLEDIIM DDEFQLLQRN FMDKYYLEFE DTEENKLIYT DATA SEQUENCE PIFNEYISLV EKYIEEQLLQ RIPEFNMAAF TTTLQHHKDE VAGDIFDMLL DATA SEQUENCE TFTDFLAFKE MFLDYRAEKE 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.628 174.600 0.047 0.000 1.055 14 S CA 0.000 58.228 58.200 0.047 0.000 1.107 14 S CB 0.000 63.221 63.200 0.036 0.000 0.593 15 S N -0.002 115.724 115.700 0.044 0.000 2.942 15 S HA 0.415 4.883 4.470 -0.003 0.000 0.220 15 S C 1.868 176.495 174.600 0.044 0.000 0.945 15 S CA 1.057 59.280 58.200 0.038 0.000 0.851 15 S CB -0.807 62.410 63.200 0.028 0.000 0.820 15 S HN 0.795 nan 8.310 nan 0.000 0.624 16 A N 0.679 123.526 122.820 0.045 0.000 1.858 16 A HA 0.132 4.450 4.320 -0.003 0.000 0.216 16 A C 1.880 179.496 177.584 0.054 0.000 1.190 16 A CA 1.984 54.047 52.037 0.044 0.000 0.617 16 A CB -0.629 18.393 19.000 0.037 0.000 0.827 16 A HN 0.506 nan 8.150 nan 0.000 0.443 17 S N -0.653 115.090 115.700 0.073 0.000 2.843 17 S HA 0.179 4.648 4.470 -0.003 0.000 0.249 17 S C 0.000 174.685 174.600 0.141 0.000 1.047 17 S CA -0.252 58.004 58.200 0.093 0.000 1.042 17 S CB 0.118 63.371 63.200 0.089 0.000 0.936 17 S HN 0.500 nan 8.310 nan 0.000 0.531 18 D N 2.479 122.961 120.400 0.136 0.000 2.219 18 D HA 0.021 4.660 4.640 -0.003 0.000 0.205 18 D C 2.001 178.390 176.300 0.149 0.000 0.970 18 D CA 0.986 55.096 54.000 0.185 0.000 0.851 18 D CB -0.063 40.819 40.800 0.138 0.000 0.943 18 D HN 0.447 nan 8.370 nan 0.000 0.488 19 A N 1.066 123.940 122.820 0.090 0.000 1.829 19 A HA -0.248 4.071 4.320 -0.003 0.000 0.216 19 A C 2.048 179.666 177.584 0.056 0.000 1.207 19 A CA 1.438 53.502 52.037 0.045 0.000 0.622 19 A CB -0.721 18.296 19.000 0.028 0.000 0.846 19 A HN 0.050 nan 8.150 nan 0.000 0.447 20 E N -1.119 119.129 120.200 0.080 0.000 2.240 20 E HA -0.293 4.056 4.350 -0.003 0.000 0.236 20 E C 1.749 178.438 176.600 0.148 0.000 1.085 20 E CA 2.172 58.628 56.400 0.094 0.000 0.979 20 E CB -0.604 29.180 29.700 0.141 0.000 0.845 20 E HN 0.567 nan 8.360 nan 0.000 0.483 21 F N 2.396 122.405 119.950 0.098 0.000 2.043 21 F HA -0.222 4.303 4.527 -0.003 0.000 0.297 21 F C 1.967 177.827 175.800 0.099 0.000 1.121 21 F CA 2.220 60.329 58.000 0.181 0.000 1.199 21 F CB -0.792 38.342 39.000 0.223 0.000 0.968 21 F HN -0.024 nan 8.300 nan 0.000 0.478 22 D N 0.508 120.765 120.400 -0.238 0.000 2.182 22 D HA -0.136 4.502 4.640 -0.003 0.000 0.201 22 D C 2.312 178.486 176.300 -0.209 0.000 0.986 22 D CA 1.513 55.303 54.000 -0.350 0.000 0.847 22 D CB -0.725 39.947 40.800 -0.213 0.000 0.942 22 D HN 0.413 nan 8.370 nan 0.000 0.467 23 A N 0.311 123.038 122.820 -0.156 0.000 2.014 23 A HA -0.045 4.273 4.320 -0.003 0.000 0.218 23 A C 2.411 179.751 177.584 -0.408 0.000 1.163 23 A CA 0.640 52.553 52.037 -0.207 0.000 0.652 23 A CB -0.274 18.622 19.000 -0.174 0.000 0.808 23 A HN 0.148 nan 8.150 nan 0.000 0.449 24 V N -0.719 118.973 119.914 -0.370 0.000 2.407 24 V HA -0.157 3.961 4.120 -0.003 0.000 0.245 24 V C 2.538 178.455 176.094 -0.295 0.000 1.041 24 V CA 1.577 63.558 62.300 -0.532 0.000 1.040 24 V CB -0.459 31.006 31.823 -0.597 0.000 0.671 24 V HN 0.346 nan 8.190 nan 0.000 0.455 25 V N 1.253 121.084 119.914 -0.138 0.000 2.282 25 V HA -0.291 3.827 4.120 -0.003 0.000 0.249 25 V C 2.727 178.826 176.094 0.008 0.000 1.057 25 V CA 2.398 64.688 62.300 -0.016 0.000 1.032 25 V CB -1.615 30.114 31.823 -0.157 0.000 0.645 25 V HN 0.621 nan 8.190 nan 0.000 0.447 26 G N -1.210 107.584 108.800 -0.010 0.000 2.596 26 G HA2 -0.326 3.633 3.960 -0.003 0.000 0.223 26 G HA3 -0.326 3.633 3.960 -0.003 0.000 0.223 26 G C 1.323 176.378 174.900 0.258 0.000 1.120 26 G CA 1.677 46.848 45.100 0.119 0.000 0.752 26 G HN 0.573 nan 8.290 nan 0.000 0.596 27 Y N -0.133 120.088 120.300 -0.131 0.000 2.490 27 Y HA 0.320 4.868 4.550 -0.003 0.000 0.285 27 Y C 2.458 178.282 175.900 -0.125 0.000 1.117 27 Y CA -0.628 57.383 58.100 -0.148 0.000 1.262 27 Y CB -0.361 37.964 38.460 -0.224 0.000 1.043 27 Y HN 0.085 nan 8.280 nan 0.000 0.553 28 L N 0.285 121.556 121.223 0.080 0.000 2.711 28 L HA -0.070 4.269 4.340 -0.003 0.000 0.242 28 L C 0.938 177.852 176.870 0.073 0.000 1.153 28 L CA 0.864 55.750 54.840 0.076 0.000 0.898 28 L CB -0.309 41.858 42.059 0.181 0.000 1.044 28 L HN 0.327 nan 8.230 nan 0.000 0.437 29 E N -1.108 119.116 120.200 0.040 0.000 2.756 29 E HA -0.031 4.317 4.350 -0.003 0.000 0.192 29 E C 1.008 177.593 176.600 -0.025 0.000 1.022 29 E CA -0.180 56.228 56.400 0.013 0.000 1.224 29 E CB -0.039 29.667 29.700 0.011 0.000 1.252 29 E HN 0.085 nan 8.360 nan 0.000 0.494 30 D N 1.878 122.249 120.400 -0.049 0.000 2.269 30 D HA -0.235 4.403 4.640 -0.003 0.000 0.191 30 D C 1.907 178.144 176.300 -0.105 0.000 1.007 30 D CA 1.657 55.587 54.000 -0.118 0.000 0.855 30 D CB -0.333 40.302 40.800 -0.275 0.000 0.979 30 D HN 0.088 nan 8.370 nan 0.000 0.452 31 I N 0.408 120.907 120.570 -0.118 0.000 2.118 31 I HA -0.247 3.921 4.170 -0.003 0.000 0.241 31 I C 2.466 178.526 176.117 -0.094 0.000 1.070 31 I CA 1.195 62.435 61.300 -0.100 0.000 1.327 31 I CB -0.457 37.450 38.000 -0.154 0.000 1.034 31 I HN 0.157 nan 8.210 nan 0.000 0.405 32 I N -2.154 118.294 120.570 -0.203 0.000 3.059 32 I HA -0.062 4.106 4.170 -0.003 0.000 0.270 32 I C 1.997 178.049 176.117 -0.108 0.000 1.238 32 I CA 1.071 62.106 61.300 -0.442 0.000 1.478 32 I CB 0.012 37.737 38.000 -0.460 0.000 1.097 32 I HN 0.081 nan 8.210 nan 0.000 0.455 33 M N 0.926 120.517 119.600 -0.016 0.000 2.495 33 M HA 0.208 4.687 4.480 -0.003 0.000 0.237 33 M C 0.396 176.734 176.300 0.064 0.000 1.131 33 M CA 0.357 55.685 55.300 0.047 0.000 1.032 33 M CB -0.297 32.316 32.600 0.021 0.000 1.513 33 M HN 0.224 nan 8.290 nan 0.000 0.488 34 D N 0.337 120.780 120.400 0.072 0.000 2.304 34 D HA -0.013 4.625 4.640 -0.003 0.000 0.247 34 D C 0.056 176.430 176.300 0.124 0.000 1.089 34 D CA 0.208 54.256 54.000 0.079 0.000 0.910 34 D CB 0.995 41.839 40.800 0.072 0.000 1.199 34 D HN 0.190 nan 8.370 nan 0.000 0.426 35 D N 1.516 121.961 120.400 0.075 0.000 2.371 35 D HA -0.107 4.531 4.640 -0.003 0.000 0.221 35 D C 1.157 177.480 176.300 0.039 0.000 0.986 35 D CA 0.413 54.447 54.000 0.056 0.000 0.899 35 D CB 0.493 41.310 40.800 0.028 0.000 0.902 35 D HN 0.595 nan 8.370 nan 0.000 0.530 36 E N -0.182 120.056 120.200 0.063 0.000 2.230 36 E HA -0.112 4.236 4.350 -0.003 0.000 0.192 36 E C 1.643 178.238 176.600 -0.009 0.000 0.987 36 E CA 0.048 56.468 56.400 0.033 0.000 0.841 36 E CB 0.086 29.830 29.700 0.074 0.000 0.783 36 E HN 0.112 nan 8.360 nan 0.000 0.481 37 F N 1.630 121.517 119.950 -0.105 0.000 2.186 37 F HA -0.131 4.395 4.527 -0.003 0.000 0.299 37 F C 2.107 177.794 175.800 -0.187 0.000 1.090 37 F CA 1.182 59.060 58.000 -0.203 0.000 1.307 37 F CB -0.041 38.938 39.000 -0.036 0.000 1.019 37 F HN -0.004 nan 8.300 nan 0.000 0.489 38 Q N 0.273 119.986 119.800 -0.144 0.000 2.170 38 Q HA -0.121 4.217 4.340 -0.003 0.000 0.203 38 Q C 2.091 177.938 176.000 -0.255 0.000 0.976 38 Q CA 1.289 56.962 55.803 -0.217 0.000 0.858 38 Q CB -0.660 28.032 28.738 -0.078 0.000 0.907 38 Q HN 0.408 nan 8.270 nan 0.000 0.433 39 L N -0.427 120.674 121.223 -0.202 0.000 1.973 39 L HA -0.173 4.165 4.340 -0.003 0.000 0.208 39 L C 2.057 178.783 176.870 -0.240 0.000 1.073 39 L CA 1.627 56.357 54.840 -0.183 0.000 0.746 39 L CB -1.131 40.855 42.059 -0.121 0.000 0.891 39 L HN 0.364 nan 8.230 nan 0.000 0.433 40 L N -2.276 118.763 121.223 -0.306 0.000 2.081 40 L HA -0.238 4.100 4.340 -0.003 0.000 0.212 40 L C 2.248 178.948 176.870 -0.283 0.000 1.080 40 L CA 1.677 56.333 54.840 -0.305 0.000 0.754 40 L CB -1.151 40.643 42.059 -0.442 0.000 0.893 40 L HN 0.312 nan 8.230 nan 0.000 0.433 41 Q N 0.186 119.738 119.800 -0.413 0.000 1.967 41 Q HA -0.226 4.113 4.340 -0.003 0.000 0.202 41 Q C 2.512 178.300 176.000 -0.353 0.000 0.985 41 Q CA 1.871 57.467 55.803 -0.347 0.000 0.839 41 Q CB -0.257 28.197 28.738 -0.474 0.000 0.906 41 Q HN 0.501 nan 8.270 nan 0.000 0.423 42 R N 0.861 121.105 120.500 -0.425 0.000 2.133 42 R HA -0.223 4.116 4.340 -0.003 0.000 0.245 42 R C 1.771 177.834 176.300 -0.395 0.000 1.137 42 R CA 2.298 58.086 56.100 -0.521 0.000 0.947 42 R CB -0.204 29.914 30.300 -0.303 0.000 0.865 42 R HN 0.350 nan 8.270 nan 0.000 0.437 43 N N -1.271 117.295 118.700 -0.223 0.000 2.188 43 N HA -0.174 4.564 4.740 -0.003 0.000 0.184 43 N C 1.558 176.996 175.510 -0.120 0.000 1.018 43 N CA 1.166 54.132 53.050 -0.139 0.000 0.858 43 N CB -0.177 38.257 38.487 -0.089 0.000 0.989 43 N HN 0.162 nan 8.380 nan 0.000 0.426 44 F N 1.558 121.376 119.950 -0.219 0.000 2.098 44 F HA 0.034 4.559 4.527 -0.003 0.000 0.294 44 F C 2.230 177.952 175.800 -0.130 0.000 1.107 44 F CA 1.098 59.029 58.000 -0.116 0.000 1.234 44 F CB -0.159 38.839 39.000 -0.004 0.000 1.002 44 F HN -0.097 nan 8.300 nan 0.000 0.472 45 M N 0.031 119.484 119.600 -0.244 0.000 2.267 45 M HA -0.227 4.251 4.480 -0.003 0.000 0.263 45 M C 1.004 177.006 176.300 -0.497 0.000 1.063 45 M CA 1.599 56.534 55.300 -0.609 0.000 1.090 45 M CB -0.531 31.388 32.600 -1.135 0.000 1.392 45 M HN 0.027 nan 8.290 nan 0.000 0.422 46 D N 0.663 120.782 120.400 -0.469 0.000 2.358 46 D HA -0.062 4.577 4.640 -0.003 0.000 0.241 46 D C 1.275 177.159 176.300 -0.694 0.000 1.094 46 D CA 0.700 54.402 54.000 -0.496 0.000 0.907 46 D CB 0.127 40.824 40.800 -0.173 0.000 0.893 46 D HN 0.518 nan 8.370 nan 0.000 0.528 47 K N -1.139 118.849 120.400 -0.687 0.000 2.481 47 K HA 0.043 4.361 4.320 -0.003 0.000 0.210 47 K C -0.583 175.595 176.600 -0.703 0.000 1.161 47 K CA -0.291 55.610 56.287 -0.643 0.000 1.023 47 K CB 0.298 32.410 32.500 -0.646 0.000 0.971 47 K HN 0.004 nan 8.250 nan 0.000 0.577 48 Y N 1.031 121.245 120.300 -0.144 0.000 2.592 48 Y HA 0.332 4.881 4.550 -0.002 0.000 0.354 48 Y C -0.112 175.937 175.900 0.248 0.000 1.063 48 Y CA -1.474 56.692 58.100 0.111 0.000 1.205 48 Y CB 0.017 38.595 38.460 0.197 0.000 1.106 48 Y HN -0.121 nan 8.280 nan 0.000 0.649 49 Y N -0.530 119.964 120.300 0.324 0.000 2.176 49 Y HA -0.088 4.460 4.550 -0.003 0.000 0.291 49 Y C 1.889 177.949 175.900 0.268 0.000 1.122 49 Y CA 0.137 58.394 58.100 0.262 0.000 1.128 49 Y CB -1.055 37.440 38.460 0.059 0.000 1.005 49 Y HN 0.308 nan 8.280 nan 0.000 0.509 50 L N 0.825 122.358 121.223 0.517 0.000 2.040 50 L HA -0.291 4.048 4.340 -0.003 0.000 0.228 50 L C 1.273 178.319 176.870 0.293 0.000 1.092 50 L CA 2.158 57.187 54.840 0.315 0.000 0.805 50 L CB -1.295 40.924 42.059 0.267 0.000 0.905 50 L HN 0.271 nan 8.230 nan 0.000 0.443 51 E N -0.766 119.645 120.200 0.351 0.000 2.422 51 E HA 0.190 4.538 4.350 -0.003 0.000 0.267 51 E C -0.782 175.965 176.600 0.245 0.000 1.466 51 E CA -0.035 56.518 56.400 0.255 0.000 1.767 51 E CB -0.225 29.600 29.700 0.208 0.000 1.471 51 E HN 0.281 nan 8.360 nan 0.000 0.446 52 F N 1.595 121.618 119.950 0.121 0.000 2.810 52 F HA 0.155 4.681 4.527 -0.001 0.000 0.373 52 F C 0.160 176.012 175.800 0.087 0.000 1.174 52 F CA -0.916 57.102 58.000 0.029 0.000 1.141 52 F CB 1.050 39.946 39.000 -0.174 0.000 1.420 52 F HN -0.124 nan 8.300 nan 0.000 0.518 53 E N 1.445 121.775 120.200 0.216 0.000 2.354 53 E HA 0.006 4.354 4.350 -0.003 0.000 0.269 53 E C -0.248 176.439 176.600 0.145 0.000 1.036 53 E CA -0.056 56.436 56.400 0.153 0.000 0.876 53 E CB 1.040 30.799 29.700 0.098 0.000 1.009 53 E HN 0.368 nan 8.360 nan 0.000 0.416 54 D N 2.363 122.825 120.400 0.103 0.000 2.994 54 D HA 0.040 4.679 4.640 -0.003 0.000 0.240 54 D C -0.703 175.636 176.300 0.065 0.000 1.195 54 D CA -0.115 53.934 54.000 0.081 0.000 0.957 54 D CB -0.301 40.535 40.800 0.061 0.000 1.105 54 D HN 0.318 nan 8.370 nan 0.000 0.477 55 T N -2.839 111.761 114.554 0.076 0.000 2.916 55 T HA 0.313 4.661 4.350 -0.003 0.000 0.292 55 T C 1.202 175.945 174.700 0.071 0.000 1.064 55 T CA -0.846 61.289 62.100 0.059 0.000 1.011 55 T CB 1.633 70.527 68.868 0.043 0.000 1.152 55 T HN 0.138 nan 8.240 nan 0.000 0.510 56 E N 0.420 120.653 120.200 0.055 0.000 2.204 56 E HA -0.085 4.263 4.350 -0.003 0.000 0.194 56 E C 0.643 177.286 176.600 0.071 0.000 0.989 56 E CA 0.504 56.941 56.400 0.062 0.000 0.824 56 E CB 0.105 29.832 29.700 0.046 0.000 0.756 56 E HN 0.777 nan 8.360 nan 0.000 0.477 57 E N 1.529 121.758 120.200 0.049 0.000 2.290 57 E HA 0.041 4.390 4.350 -0.003 0.000 0.277 57 E C -0.753 175.869 176.600 0.037 0.000 1.035 57 E CA -0.575 55.843 56.400 0.030 0.000 0.873 57 E CB 0.495 30.191 29.700 -0.006 0.000 1.029 57 E HN 0.184 nan 8.360 nan 0.000 0.419 58 N N 4.071 122.799 118.700 0.046 0.000 2.498 58 N HA 0.129 4.868 4.740 -0.003 0.000 0.287 58 N C -0.684 174.615 175.510 -0.352 0.000 1.097 58 N CA -0.283 52.785 53.050 0.029 0.000 0.973 58 N CB 1.115 39.782 38.487 0.299 0.000 1.153 58 N HN 0.376 nan 8.380 nan 0.000 0.472 59 K N 1.578 121.342 120.400 -1.060 0.000 2.350 59 K HA 0.113 4.432 4.320 -0.003 0.000 0.279 59 K C 1.327 177.556 176.600 -0.618 0.000 1.027 59 K CA -0.506 55.229 56.287 -0.919 0.000 0.969 59 K CB 0.993 32.772 32.500 -1.201 0.000 0.954 59 K HN 0.336 nan 8.250 nan 0.000 0.474 60 L N 3.529 124.553 121.223 -0.332 0.000 2.263 60 L HA -0.192 4.146 4.340 -0.003 0.000 0.216 60 L C 1.788 178.568 176.870 -0.150 0.000 1.111 60 L CA 1.698 56.424 54.840 -0.190 0.000 0.773 60 L CB -0.468 41.511 42.059 -0.132 0.000 0.906 60 L HN 0.718 nan 8.230 nan 0.000 0.439 61 I N -5.321 115.121 120.570 -0.214 0.000 3.793 61 I HA -0.156 4.012 4.170 -0.003 0.000 0.315 61 I C 2.043 178.166 176.117 0.011 0.000 1.275 61 I CA 0.380 61.617 61.300 -0.105 0.000 1.214 61 I CB -1.326 36.609 38.000 -0.108 0.000 1.018 61 I HN 0.191 nan 8.210 nan 0.000 0.439 62 Y N 2.547 122.796 120.300 -0.086 0.000 2.242 62 Y HA -0.164 4.385 4.550 -0.001 0.000 0.291 62 Y C 2.808 178.878 175.900 0.284 0.000 1.137 62 Y CA 1.300 59.415 58.100 0.026 0.000 1.181 62 Y CB -0.263 38.273 38.460 0.127 0.000 0.989 62 Y HN 0.236 nan 8.280 nan 0.000 0.527 63 T N 0.985 115.738 114.554 0.332 0.000 2.674 63 T HA -0.124 4.224 4.350 -0.003 0.000 0.265 63 T C -0.604 174.252 174.700 0.260 0.000 1.039 63 T CA 1.331 63.590 62.100 0.265 0.000 1.150 63 T CB -1.526 67.379 68.868 0.062 0.000 0.864 63 T HN 0.295 nan 8.240 nan 0.000 0.427 64 P HA 0.043 nan 4.420 nan 0.000 0.218 64 P C 1.459 178.874 177.300 0.191 0.000 1.149 64 P CA 0.966 64.151 63.100 0.142 0.000 0.817 64 P CB -0.250 31.502 31.700 0.088 0.000 0.785 65 I N -1.753 118.948 120.570 0.219 0.000 2.286 65 I HA -0.189 3.979 4.170 -0.003 0.000 0.245 65 I C 2.451 178.850 176.117 0.469 0.000 1.104 65 I CA 1.005 62.480 61.300 0.292 0.000 1.397 65 I CB -0.718 37.334 38.000 0.087 0.000 1.072 65 I HN -0.189 nan 8.210 nan 0.000 0.417 66 F N 2.483 122.555 119.950 0.204 0.000 2.171 66 F HA -0.221 4.305 4.527 -0.002 0.000 0.300 66 F C 2.284 178.116 175.800 0.053 0.000 1.090 66 F CA 1.621 59.570 58.000 -0.086 0.000 1.293 66 F CB -0.487 38.520 39.000 0.013 0.000 1.013 66 F HN 0.105 nan 8.300 nan 0.000 0.486 67 N N 0.327 119.044 118.700 0.028 0.000 2.270 67 N HA -0.165 4.574 4.740 -0.003 0.000 0.181 67 N C 1.911 177.397 175.510 -0.041 0.000 1.016 67 N CA 1.182 54.182 53.050 -0.083 0.000 0.870 67 N CB -0.507 37.990 38.487 0.016 0.000 0.979 67 N HN 0.532 nan 8.380 nan 0.000 0.431 68 E N 0.024 120.286 120.200 0.103 0.000 2.106 68 E HA -0.190 4.158 4.350 -0.003 0.000 0.192 68 E C 1.768 178.342 176.600 -0.044 0.000 0.984 68 E CA 0.538 57.022 56.400 0.140 0.000 0.806 68 E CB -0.061 29.869 29.700 0.383 0.000 0.750 68 E HN 0.362 nan 8.360 nan 0.000 0.458 69 Y N 1.202 121.381 120.300 -0.203 0.000 2.145 69 Y HA -0.218 4.331 4.550 -0.002 0.000 0.286 69 Y C 1.891 177.531 175.900 -0.433 0.000 1.145 69 Y CA 1.920 59.697 58.100 -0.538 0.000 1.148 69 Y CB -0.244 38.106 38.460 -0.183 0.000 0.981 69 Y HN 0.008 nan 8.280 nan 0.000 0.507 70 I N -0.620 119.679 120.570 -0.453 0.000 2.179 70 I HA -0.302 3.866 4.170 -0.003 0.000 0.242 70 I C 2.173 178.095 176.117 -0.325 0.000 1.088 70 I CA 1.726 62.756 61.300 -0.449 0.000 1.357 70 I CB -0.555 37.216 38.000 -0.382 0.000 1.051 70 I HN 0.087 nan 8.210 nan 0.000 0.409 71 S N 0.520 116.081 115.700 -0.232 0.000 2.603 71 S HA -0.012 4.457 4.470 -0.003 0.000 0.229 71 S C 1.525 176.034 174.600 -0.152 0.000 0.972 71 S CA 0.555 58.666 58.200 -0.148 0.000 0.935 71 S CB -0.069 63.080 63.200 -0.085 0.000 0.769 71 S HN 0.287 nan 8.310 nan 0.000 0.536 72 L N 0.217 121.286 121.223 -0.258 0.000 2.388 72 L HA 0.277 4.615 4.340 -0.003 0.000 0.209 72 L C 1.947 178.677 176.870 -0.233 0.000 1.061 72 L CA 0.909 55.601 54.840 -0.247 0.000 0.834 72 L CB -0.415 41.416 42.059 -0.381 0.000 1.029 72 L HN 0.049 nan 8.230 nan 0.000 0.473 73 V N 1.321 120.998 119.914 -0.396 0.000 2.233 73 V HA -0.300 3.818 4.120 -0.003 0.000 0.247 73 V C 2.592 178.635 176.094 -0.086 0.000 1.050 73 V CA 2.302 64.423 62.300 -0.298 0.000 1.010 73 V CB -0.897 30.543 31.823 -0.637 0.000 0.637 73 V HN 0.702 nan 8.190 nan 0.000 0.444 74 E N 0.473 120.596 120.200 -0.127 0.000 2.208 74 E HA -0.269 4.079 4.350 -0.003 0.000 0.193 74 E C 2.177 178.760 176.600 -0.028 0.000 0.988 74 E CA 1.365 57.732 56.400 -0.056 0.000 0.828 74 E CB -0.301 29.367 29.700 -0.053 0.000 0.763 74 E HN 0.571 nan 8.360 nan 0.000 0.478 75 K N 0.176 120.557 120.400 -0.030 0.000 2.148 75 K HA -0.184 4.135 4.320 -0.003 0.000 0.204 75 K C 2.020 178.643 176.600 0.039 0.000 1.050 75 K CA 1.164 57.449 56.287 -0.003 0.000 0.942 75 K CB -0.180 32.313 32.500 -0.012 0.000 0.724 75 K HN 0.231 nan 8.250 nan 0.000 0.446 76 Y N 0.974 121.235 120.300 -0.066 0.000 2.220 76 Y HA -0.072 4.476 4.550 -0.003 0.000 0.291 76 Y C 1.651 177.534 175.900 -0.027 0.000 1.129 76 Y CA 1.155 59.231 58.100 -0.039 0.000 1.161 76 Y CB -0.146 38.294 38.460 -0.034 0.000 0.997 76 Y HN -0.048 nan 8.280 nan 0.000 0.522 77 I N 1.126 121.563 120.570 -0.221 0.000 2.208 77 I HA -0.328 3.841 4.170 -0.003 0.000 0.245 77 I C 2.458 178.435 176.117 -0.234 0.000 1.097 77 I CA 2.193 63.305 61.300 -0.313 0.000 1.363 77 I CB -0.434 37.489 38.000 -0.129 0.000 1.051 77 I HN 0.484 nan 8.210 nan 0.000 0.413 78 E N 1.554 121.700 120.200 -0.089 0.000 2.158 78 E HA -0.238 4.110 4.350 -0.003 0.000 0.191 78 E C 1.707 178.310 176.600 0.005 0.000 0.982 78 E CA 1.031 57.453 56.400 0.036 0.000 0.823 78 E CB -0.384 29.374 29.700 0.097 0.000 0.766 78 E HN 0.680 nan 8.360 nan 0.000 0.468 79 E N 0.249 120.410 120.200 -0.065 0.000 2.502 79 E HA -0.107 4.241 4.350 -0.003 0.000 0.194 79 E C 1.749 178.278 176.600 -0.118 0.000 1.062 79 E CA 0.336 56.705 56.400 -0.051 0.000 0.867 79 E CB 0.222 29.914 29.700 -0.013 0.000 0.888 79 E HN 0.230 nan 8.360 nan 0.000 0.510 80 Q N 0.352 120.008 119.800 -0.240 0.000 2.431 80 Q HA 0.238 4.576 4.340 -0.003 0.000 0.244 80 Q C 1.802 177.696 176.000 -0.176 0.000 0.880 80 Q CA 0.177 55.813 55.803 -0.278 0.000 0.954 80 Q CB 0.186 28.566 28.738 -0.597 0.000 1.105 80 Q HN 0.351 nan 8.270 nan 0.000 0.558 81 L N 0.880 121.972 121.223 -0.217 0.000 2.265 81 L HA -0.081 4.257 4.340 -0.003 0.000 0.215 81 L C 1.963 178.671 176.870 -0.271 0.000 1.117 81 L CA 1.096 55.729 54.840 -0.345 0.000 0.782 81 L CB -0.211 41.403 42.059 -0.742 0.000 0.914 81 L HN 0.380 nan 8.230 nan 0.000 0.441 82 L N -3.503 117.681 121.223 -0.066 0.000 2.590 82 L HA 0.089 4.427 4.340 -0.003 0.000 0.227 82 L C 1.934 178.809 176.870 0.008 0.000 1.099 82 L CA 0.479 55.335 54.840 0.027 0.000 0.872 82 L CB -0.191 41.945 42.059 0.128 0.000 1.088 82 L HN 0.107 nan 8.230 nan 0.000 0.479 83 Q N 0.523 120.315 119.800 -0.013 0.000 2.515 83 Q HA -0.031 4.307 4.340 -0.003 0.000 0.212 83 Q C 1.119 177.124 176.000 0.009 0.000 0.970 83 Q CA 0.777 56.576 55.803 -0.006 0.000 0.941 83 Q CB 0.277 29.002 28.738 -0.022 0.000 0.998 83 Q HN 0.611 nan 8.270 nan 0.000 0.518 84 R N -1.470 119.048 120.500 0.029 0.000 2.716 84 R HA 0.245 4.583 4.340 -0.003 0.000 0.186 84 R C 0.028 176.355 176.300 0.044 0.000 0.830 84 R CA 0.143 56.300 56.100 0.094 0.000 1.059 84 R CB 0.972 31.467 30.300 0.324 0.000 1.531 84 R HN -0.020 nan 8.270 nan 0.000 0.633 85 I N 3.027 123.569 120.570 -0.047 0.000 2.479 85 I HA 0.341 4.509 4.170 -0.003 0.000 0.279 85 I C -2.465 173.660 176.117 0.014 0.000 1.102 85 I CA -2.231 59.022 61.300 -0.078 0.000 1.196 85 I CB 1.092 38.948 38.000 -0.241 0.000 1.427 85 I HN -0.227 nan 8.210 nan 0.000 0.503 86 P HA 0.024 nan 4.420 nan 0.000 0.269 86 P C 0.252 177.589 177.300 0.062 0.000 1.217 86 P CA 0.252 63.381 63.100 0.048 0.000 0.783 86 P CB 0.387 32.104 31.700 0.028 0.000 0.898 87 E N -1.785 118.451 120.200 0.059 0.000 3.070 87 E HA -0.243 4.106 4.350 -0.003 0.000 0.285 87 E C -0.391 176.260 176.600 0.084 0.000 0.972 87 E CA 0.687 57.116 56.400 0.048 0.000 0.915 87 E CB -1.968 27.751 29.700 0.032 0.000 1.466 87 E HN 0.424 nan 8.360 nan 0.000 0.432 88 F N 1.793 121.713 119.950 -0.050 0.000 2.404 88 F HA 0.430 4.955 4.527 -0.003 0.000 0.345 88 F C 0.300 176.073 175.800 -0.044 0.000 1.110 88 F CA -1.030 56.930 58.000 -0.066 0.000 1.130 88 F CB 0.798 39.728 39.000 -0.116 0.000 1.129 88 F HN -0.194 nan 8.300 nan 0.000 0.500 89 N N 6.793 124.994 118.700 -0.831 0.000 2.479 89 N HA 0.107 4.845 4.740 -0.003 0.000 0.261 89 N C 0.585 175.516 175.510 -0.965 0.000 0.979 89 N CA -0.335 52.297 53.050 -0.696 0.000 0.930 89 N CB 1.487 39.788 38.487 -0.309 0.000 1.172 89 N HN 0.926 nan 8.380 nan 0.000 0.499 90 M N 4.743 123.855 119.600 -0.814 0.000 2.117 90 M HA 0.025 4.503 4.480 -0.003 0.000 0.262 90 M C 1.676 177.886 176.300 -0.149 0.000 1.065 90 M CA 1.719 56.784 55.300 -0.393 0.000 1.114 90 M CB -0.556 31.972 32.600 -0.120 0.000 1.361 90 M HN 0.605 nan 8.290 nan 0.000 0.408 91 A N -0.446 122.271 122.820 -0.172 0.000 1.969 91 A HA 0.167 4.485 4.320 -0.003 0.000 0.218 91 A C 2.317 179.822 177.584 -0.132 0.000 1.169 91 A CA 1.767 53.727 52.037 -0.128 0.000 0.635 91 A CB -1.210 17.724 19.000 -0.110 0.000 0.810 91 A HN 0.642 nan 8.150 nan 0.000 0.445 92 A N -1.141 121.593 122.820 -0.143 0.000 1.898 92 A HA 0.136 4.454 4.320 -0.003 0.000 0.214 92 A C 1.957 179.494 177.584 -0.078 0.000 1.183 92 A CA 1.272 53.244 52.037 -0.108 0.000 0.622 92 A CB -0.648 18.294 19.000 -0.097 0.000 0.824 92 A HN 0.639 nan 8.150 nan 0.000 0.444 93 F N 2.499 122.324 119.950 -0.209 0.000 2.069 93 F HA -0.228 4.297 4.527 -0.003 0.000 0.298 93 F C 2.627 178.332 175.800 -0.158 0.000 1.113 93 F CA 2.543 60.479 58.000 -0.108 0.000 1.214 93 F CB -1.042 37.989 39.000 0.051 0.000 0.978 93 F HN 0.340 nan 8.300 nan 0.000 0.474 94 T N -1.853 112.474 114.554 -0.379 0.000 2.555 94 T HA -0.261 4.088 4.350 -0.003 0.000 0.264 94 T C 1.961 176.386 174.700 -0.457 0.000 1.083 94 T CA 2.413 64.219 62.100 -0.491 0.000 1.179 94 T CB -1.537 67.180 68.868 -0.252 0.000 0.863 94 T HN 0.359 nan 8.240 nan 0.000 0.412 95 T N 2.165 116.530 114.554 -0.315 0.000 2.594 95 T HA -0.235 4.114 4.350 -0.003 0.000 0.266 95 T C 2.219 176.652 174.700 -0.446 0.000 1.070 95 T CA 2.525 64.448 62.100 -0.295 0.000 1.166 95 T CB -1.486 67.273 68.868 -0.182 0.000 0.862 95 T HN 0.649 nan 8.240 nan 0.000 0.436 96 T N 2.555 116.827 114.554 -0.469 0.000 2.643 96 T HA -0.051 4.297 4.350 -0.003 0.000 0.264 96 T C 1.987 176.277 174.700 -0.683 0.000 1.045 96 T CA 1.381 63.087 62.100 -0.657 0.000 1.155 96 T CB -0.750 67.918 68.868 -0.334 0.000 0.863 96 T HN 0.290 nan 8.240 nan 0.000 0.420 97 L N 1.312 122.122 121.223 -0.689 0.000 2.021 97 L HA -0.196 4.142 4.340 -0.003 0.000 0.215 97 L C 2.188 178.756 176.870 -0.503 0.000 1.074 97 L CA 1.868 56.249 54.840 -0.765 0.000 0.760 97 L CB -0.778 40.600 42.059 -1.136 0.000 0.889 97 L HN 0.235 nan 8.230 nan 0.000 0.433 98 Q N -1.599 117.897 119.800 -0.508 0.000 2.557 98 Q HA -0.105 4.233 4.340 -0.003 0.000 0.217 98 Q C 0.530 176.237 176.000 -0.489 0.000 0.978 98 Q CA 0.661 56.201 55.803 -0.438 0.000 0.950 98 Q CB -0.011 28.473 28.738 -0.425 0.000 0.991 98 Q HN 0.673 nan 8.270 nan 0.000 0.533 99 H N -2.930 115.954 119.070 -0.309 0.000 2.214 99 H HA 0.025 4.579 4.556 -0.003 0.000 0.127 99 H C 0.147 175.434 175.328 -0.068 0.000 1.199 99 H CA 0.337 56.309 56.048 -0.126 0.000 1.139 99 H CB -0.138 29.649 29.762 0.041 0.000 0.653 99 H HN 0.305 nan 8.280 nan 0.000 0.247 100 H N 3.636 122.726 119.070 0.033 0.000 4.196 100 H HA 0.194 4.748 4.556 -0.003 0.000 0.236 100 H C -0.198 175.113 175.328 -0.028 0.000 1.023 100 H CA 0.379 56.421 56.048 -0.009 0.000 1.251 100 H CB -0.579 29.175 29.762 -0.015 0.000 1.343 100 H HN 0.100 nan 8.280 nan 0.000 0.815 101 K N 0.126 120.549 120.400 0.039 0.000 2.599 101 K HA 0.015 4.334 4.320 -0.003 0.000 0.300 101 K C -1.215 175.444 176.600 0.098 0.000 1.437 101 K CA -0.435 55.891 56.287 0.064 0.000 0.989 101 K CB 0.051 32.560 32.500 0.015 0.000 1.423 101 K HN 0.043 nan 8.250 nan 0.000 0.507 102 D N 1.958 122.421 120.400 0.104 0.000 2.332 102 D HA -0.067 4.571 4.640 -0.003 0.000 0.244 102 D C 0.173 176.544 176.300 0.117 0.000 1.136 102 D CA 0.400 54.462 54.000 0.104 0.000 0.884 102 D CB 0.399 41.239 40.800 0.067 0.000 0.906 102 D HN 0.602 nan 8.370 nan 0.000 0.520 103 E N 0.461 120.765 120.200 0.173 0.000 2.441 103 E HA -0.001 4.347 4.350 -0.003 0.000 0.210 103 E C 0.498 177.257 176.600 0.266 0.000 1.306 103 E CA -0.280 56.239 56.400 0.197 0.000 1.307 103 E CB 0.103 29.973 29.700 0.284 0.000 1.297 103 E HN 0.041 nan 8.360 nan 0.000 0.440 104 V N 0.461 120.494 119.914 0.199 0.000 5.806 104 V HA 0.256 4.375 4.120 -0.003 0.000 0.274 104 V C 1.464 177.515 176.094 -0.071 0.000 1.486 104 V CA 0.355 62.759 62.300 0.174 0.000 0.635 104 V CB 0.323 32.325 31.823 0.298 0.000 1.369 104 V HN 0.465 nan 8.190 nan 0.000 0.377 105 A N -1.027 121.772 122.820 -0.033 0.000 4.284 105 A HA -0.183 4.136 4.320 -0.003 0.000 0.264 105 A C 1.242 178.765 177.584 -0.102 0.000 0.856 105 A CA 1.161 53.181 52.037 -0.029 0.000 1.165 105 A CB -2.365 16.639 19.000 0.006 0.000 1.059 105 A HN 1.784 nan 8.150 nan 0.000 0.803 106 G N -0.636 108.030 108.800 -0.224 0.000 2.636 106 G HA2 0.374 4.332 3.960 -0.003 0.000 0.246 106 G HA3 0.374 4.332 3.960 -0.003 0.000 0.246 106 G C -0.033 174.760 174.900 -0.178 0.000 1.216 106 G CA 0.617 45.592 45.100 -0.208 0.000 0.854 106 G HN 0.572 nan 8.290 nan 0.000 0.572 107 D N 0.028 120.362 120.400 -0.110 0.000 2.662 107 D HA 0.089 4.727 4.640 -0.003 0.000 0.228 107 D C 0.695 176.950 176.300 -0.075 0.000 1.090 107 D CA 0.079 54.038 54.000 -0.068 0.000 1.118 107 D CB -0.066 40.709 40.800 -0.042 0.000 1.129 107 D HN 0.206 nan 8.370 nan 0.000 0.472 108 I N -0.498 120.009 120.570 -0.105 0.000 4.199 108 I HA 0.223 4.391 4.170 -0.003 0.000 0.280 108 I C 0.708 176.933 176.117 0.181 0.000 1.122 108 I CA 0.121 61.384 61.300 -0.061 0.000 1.318 108 I CB 0.003 37.859 38.000 -0.240 0.000 1.737 108 I HN 0.090 nan 8.210 nan 0.000 0.428 109 F N 0.834 120.819 119.950 0.058 0.000 2.619 109 F HA 0.078 4.604 4.527 -0.003 0.000 0.293 109 F C 1.665 177.482 175.800 0.028 0.000 1.119 109 F CA -0.013 58.026 58.000 0.064 0.000 1.445 109 F CB -0.184 38.869 39.000 0.088 0.000 1.119 109 F HN 0.034 nan 8.300 nan 0.000 0.573 110 D N 1.051 121.546 120.400 0.157 0.000 2.190 110 D HA -0.211 4.427 4.640 -0.003 0.000 0.200 110 D C 2.100 178.418 176.300 0.031 0.000 0.992 110 D CA 1.452 55.497 54.000 0.074 0.000 0.854 110 D CB -0.340 40.478 40.800 0.030 0.000 0.936 110 D HN 0.311 nan 8.370 nan 0.000 0.462 111 M N -0.487 119.133 119.600 0.034 0.000 2.132 111 M HA -0.091 4.387 4.480 -0.003 0.000 0.263 111 M C 2.003 178.222 176.300 -0.134 0.000 1.065 111 M CA 0.717 55.999 55.300 -0.030 0.000 1.122 111 M CB -0.109 32.506 32.600 0.025 0.000 1.365 111 M HN 0.004 nan 8.290 nan 0.000 0.411 112 L N 0.676 121.923 121.223 0.041 0.000 2.291 112 L HA -0.072 4.266 4.340 -0.003 0.000 0.214 112 L C 1.864 178.754 176.870 0.034 0.000 1.120 112 L CA 1.254 56.157 54.840 0.105 0.000 0.799 112 L CB -0.341 41.851 42.059 0.221 0.000 0.925 112 L HN 0.345 nan 8.230 nan 0.000 0.446 113 L N -5.037 116.189 121.223 0.005 0.000 2.653 113 L HA 0.223 4.561 4.340 -0.003 0.000 0.231 113 L C 1.516 178.369 176.870 -0.028 0.000 1.153 113 L CA 0.311 55.175 54.840 0.041 0.000 0.933 113 L CB -0.769 41.343 42.059 0.089 0.000 1.175 113 L HN -0.127 nan 8.230 nan 0.000 0.473 114 T N 0.223 114.619 114.554 -0.262 0.000 2.881 114 T HA -0.047 4.301 4.350 -0.003 0.000 0.270 114 T C 1.200 175.859 174.700 -0.069 0.000 1.068 114 T CA 1.758 63.712 62.100 -0.243 0.000 1.131 114 T CB -0.399 68.221 68.868 -0.414 0.000 0.871 114 T HN 0.434 nan 8.240 nan 0.000 0.479 115 F N 1.675 121.801 119.950 0.294 0.000 2.661 115 F HA 0.083 4.608 4.527 -0.003 0.000 0.298 115 F C 2.681 178.731 175.800 0.417 0.000 1.137 115 F CA 0.558 58.802 58.000 0.407 0.000 1.454 115 F CB -1.379 37.785 39.000 0.274 0.000 1.103 115 F HN 0.215 nan 8.300 nan 0.000 0.577 116 T N -3.502 111.308 114.554 0.426 0.000 3.054 116 T HA -0.064 4.285 4.350 -0.003 0.000 0.259 116 T C 0.781 175.801 174.700 0.534 0.000 1.092 116 T CA 0.060 62.420 62.100 0.433 0.000 1.121 116 T CB -0.333 68.684 68.868 0.249 0.000 0.912 116 T HN 0.090 nan 8.240 nan 0.000 0.489 117 D N 0.484 121.117 120.400 0.390 0.000 2.382 117 D HA 0.046 4.684 4.640 -0.003 0.000 0.259 117 D C 0.173 176.650 176.300 0.295 0.000 1.224 117 D CA -0.340 53.835 54.000 0.292 0.000 0.894 117 D CB 0.594 41.508 40.800 0.190 0.000 1.127 117 D HN 0.173 nan 8.370 nan 0.000 0.487 118 F N 4.008 123.937 119.950 -0.035 0.000 2.187 118 F HA -0.077 4.448 4.527 -0.004 0.000 0.295 118 F C 1.767 177.539 175.800 -0.047 0.000 1.091 118 F CA 0.710 58.493 58.000 -0.362 0.000 1.308 118 F CB 0.088 38.807 39.000 -0.468 0.000 1.030 118 F HN 0.363 nan 8.300 nan 0.000 0.487 119 L N 0.380 121.641 121.223 0.063 0.000 2.093 119 L HA -0.067 4.271 4.340 -0.003 0.000 0.208 119 L C 2.661 179.517 176.870 -0.023 0.000 1.085 119 L CA 1.571 56.413 54.840 0.004 0.000 0.755 119 L CB -1.447 40.663 42.059 0.084 0.000 0.904 119 L HN 0.182 nan 8.230 nan 0.000 0.435 120 A N -0.977 121.870 122.820 0.045 0.000 2.015 120 A HA -0.204 4.115 4.320 -0.003 0.000 0.219 120 A C 2.208 179.831 177.584 0.066 0.000 1.163 120 A CA 1.290 53.364 52.037 0.061 0.000 0.646 120 A CB -0.793 18.269 19.000 0.104 0.000 0.806 120 A HN 0.436 nan 8.150 nan 0.000 0.448 121 F N 0.578 120.464 119.950 -0.106 0.000 2.149 121 F HA -0.006 4.519 4.527 -0.004 0.000 0.294 121 F C 2.077 177.732 175.800 -0.241 0.000 1.095 121 F CA 1.918 59.824 58.000 -0.157 0.000 1.276 121 F CB -0.182 38.726 39.000 -0.153 0.000 1.023 121 F HN 0.147 nan 8.300 nan 0.000 0.480 122 K N 0.317 120.423 120.400 -0.490 0.000 2.063 122 K HA -0.234 4.085 4.320 -0.003 0.000 0.208 122 K C 2.226 178.648 176.600 -0.296 0.000 1.048 122 K CA 1.704 57.696 56.287 -0.492 0.000 0.928 122 K CB -0.381 31.892 32.500 -0.378 0.000 0.713 122 K HN 0.282 nan 8.250 nan 0.000 0.442 123 E N 1.118 121.209 120.200 -0.183 0.000 2.047 123 E HA -0.200 4.149 4.350 -0.003 0.000 0.191 123 E C 2.041 178.572 176.600 -0.116 0.000 0.987 123 E CA 1.785 58.124 56.400 -0.101 0.000 0.799 123 E CB -0.155 29.516 29.700 -0.048 0.000 0.752 123 E HN 0.551 nan 8.360 nan 0.000 0.449 124 M N -1.698 117.814 119.600 -0.146 0.000 2.296 124 M HA -0.035 4.443 4.480 -0.003 0.000 0.265 124 M C 1.911 178.058 176.300 -0.254 0.000 1.064 124 M CA 1.309 56.517 55.300 -0.153 0.000 1.109 124 M CB -0.410 32.123 32.600 -0.112 0.000 1.396 124 M HN -0.080 nan 8.290 nan 0.000 0.430 125 F N 0.711 120.326 119.950 -0.559 0.000 2.293 125 F HA 0.060 4.586 4.527 -0.002 0.000 0.297 125 F C 1.815 177.329 175.800 -0.478 0.000 1.089 125 F CA 0.851 58.396 58.000 -0.758 0.000 1.377 125 F CB -0.102 37.940 39.000 -1.596 0.000 1.051 125 F HN 0.165 nan 8.300 nan 0.000 0.511 126 L N 0.086 121.250 121.223 -0.099 0.000 2.156 126 L HA -0.152 4.187 4.340 -0.003 0.000 0.208 126 L C 1.651 178.522 176.870 0.002 0.000 1.095 126 L CA 1.737 56.576 54.840 -0.002 0.000 0.770 126 L CB -0.860 41.200 42.059 0.002 0.000 0.914 126 L HN -0.068 nan 8.230 nan 0.000 0.439 127 D N -2.171 118.215 120.400 -0.024 0.000 2.218 127 D HA -0.233 4.405 4.640 -0.003 0.000 0.204 127 D C 1.774 178.091 176.300 0.028 0.000 0.976 127 D CA 1.016 55.013 54.000 -0.005 0.000 0.853 127 D CB -0.062 40.730 40.800 -0.014 0.000 0.939 127 D HN 0.380 nan 8.370 nan 0.000 0.481 128 Y N 0.870 121.087 120.300 -0.138 0.000 2.243 128 Y HA 0.042 4.590 4.550 -0.003 0.000 0.293 128 Y C 2.240 178.136 175.900 -0.006 0.000 1.124 128 Y CA 1.135 59.157 58.100 -0.130 0.000 1.159 128 Y CB -0.026 38.251 38.460 -0.305 0.000 1.008 128 Y HN -0.226 nan 8.280 nan 0.000 0.527 129 R N 0.017 120.513 120.500 -0.007 0.000 2.092 129 R HA -0.125 4.213 4.340 -0.003 0.000 0.231 129 R C 2.237 178.502 176.300 -0.057 0.000 1.119 129 R CA 1.127 57.236 56.100 0.016 0.000 0.970 129 R CB -0.391 30.002 30.300 0.154 0.000 0.864 129 R HN 0.390 nan 8.270 nan 0.000 0.440 130 A N 0.736 123.533 122.820 -0.038 0.000 1.933 130 A HA -0.194 4.125 4.320 -0.003 0.000 0.218 130 A C 1.971 179.508 177.584 -0.079 0.000 1.175 130 A CA 1.497 53.508 52.037 -0.042 0.000 0.628 130 A CB -0.443 18.546 19.000 -0.018 0.000 0.814 130 A HN 0.522 nan 8.150 nan 0.000 0.444 131 E N -0.089 120.042 120.200 -0.114 0.000 2.072 131 E HA -0.122 4.227 4.350 -0.003 0.000 0.191 131 E C 1.072 177.574 176.600 -0.163 0.000 0.985 131 E CA 0.959 57.285 56.400 -0.123 0.000 0.801 131 E CB -0.032 29.599 29.700 -0.115 0.000 0.750 131 E HN 0.487 nan 8.360 nan 0.000 0.452 132 K N 0.622 120.869 120.400 -0.254 0.000 2.520 132 K HA 0.132 4.450 4.320 -0.003 0.000 0.205 132 K C -0.124 176.349 176.600 -0.211 0.000 1.035 132 K CA 0.150 56.286 56.287 -0.252 0.000 1.188 132 K CB 0.478 32.764 32.500 -0.356 0.000 0.894 132 K HN 0.153 nan 8.250 nan 0.000 0.497 133 E N 0.000 120.110 120.200 -0.150 0.000 2.725 133 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 133 E CA 0.000 56.332 56.400 -0.114 0.000 0.976 133 E CB 0.000 29.645 29.700 -0.091 0.000 0.812 133 E HN 0.000 nan 8.360 nan 0.000 0.440