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 2bf0_1_X DATA FIRST_RESID 8 DATA SEQUENCE IVKDFNSILE ELTFNSRPII TTLTKLAEEN ISCAQYFVDA IESRIEKCXP DATA SEQUENCE KQKLYAFYAL DSICKNVGSP YTIYFSRNLF NLYKRTYLLV DNTTRTKLIN DATA SEQUENCE XFKLWLNPND TGLPLFEGSA LEKIEQFLIK A 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 8 I HA 0.000 nan 4.170 nan 0.000 0.288 8 I C 0.000 176.284 176.117 0.278 0.000 1.063 8 I CA 0.000 61.411 61.300 0.185 0.000 1.566 8 I CB 0.000 38.124 38.000 0.207 0.000 1.214 9 V N 2.471 122.515 119.914 0.218 0.000 2.427 9 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 9 V C 2.483 178.717 176.094 0.233 0.000 1.051 9 V CA 2.548 65.005 62.300 0.262 0.000 1.048 9 V CB -0.577 31.253 31.823 0.013 0.000 0.666 9 V HN 0.381 nan 8.190 nan 0.000 0.456 10 K N 0.065 120.544 120.400 0.132 0.000 2.057 10 K HA -0.215 4.105 4.320 -0.000 0.000 0.206 10 K C 1.818 178.492 176.600 0.123 0.000 1.050 10 K CA 1.905 58.254 56.287 0.104 0.000 0.935 10 K CB -0.219 32.315 32.500 0.057 0.000 0.715 10 K HN 0.389 nan 8.250 nan 0.000 0.439 11 D N 0.334 120.812 120.400 0.129 0.000 2.092 11 D HA -0.185 4.455 4.640 -0.000 0.000 0.193 11 D C 1.618 177.988 176.300 0.117 0.000 0.994 11 D CA 1.078 55.140 54.000 0.103 0.000 0.828 11 D CB -0.411 40.445 40.800 0.094 0.000 0.963 11 D HN 0.205 nan 8.370 nan 0.000 0.450 12 F N 1.612 121.588 119.950 0.044 0.000 2.087 12 F HA -0.266 4.261 4.527 0.000 0.000 0.299 12 F C 2.065 177.882 175.800 0.028 0.000 1.100 12 F CA 1.445 59.441 58.000 -0.007 0.000 1.226 12 F CB -0.093 38.904 39.000 -0.004 0.000 0.983 12 F HN -0.076 nan 8.300 nan 0.000 0.479 13 N N -0.112 118.759 118.700 0.286 0.000 2.142 13 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 13 N C 1.916 177.458 175.510 0.054 0.000 1.023 13 N CA 1.698 54.855 53.050 0.179 0.000 0.852 13 N CB -0.328 38.267 38.487 0.180 0.000 0.998 13 N HN 0.300 nan 8.380 nan 0.000 0.424 14 S N 1.301 117.024 115.700 0.038 0.000 2.395 14 S HA -0.052 4.418 4.470 -0.000 0.000 0.225 14 S C 2.076 176.658 174.600 -0.031 0.000 1.027 14 S CA 0.323 58.529 58.200 0.011 0.000 0.965 14 S CB -0.160 63.052 63.200 0.019 0.000 0.812 14 S HN 0.359 nan 8.310 nan 0.000 0.482 15 I N 1.662 122.188 120.570 -0.073 0.000 2.264 15 I HA -0.144 4.026 4.170 -0.000 0.000 0.248 15 I C 1.989 178.017 176.117 -0.150 0.000 1.111 15 I CA 1.175 62.403 61.300 -0.120 0.000 1.382 15 I CB -0.207 37.687 38.000 -0.176 0.000 1.060 15 I HN 0.211 nan 8.210 nan 0.000 0.418 16 L N 0.690 121.795 121.223 -0.196 0.000 2.275 16 L HA -0.102 4.238 4.340 -0.000 0.000 0.215 16 L C 2.221 179.057 176.870 -0.057 0.000 1.119 16 L CA 1.650 56.391 54.840 -0.166 0.000 0.790 16 L CB -0.948 41.004 42.059 -0.177 0.000 0.919 16 L HN 0.280 nan 8.230 nan 0.000 0.443 17 E N -0.167 120.017 120.200 -0.027 0.000 2.158 17 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 17 E C 1.801 178.409 176.600 0.014 0.000 0.982 17 E CA 0.624 57.028 56.400 0.007 0.000 0.823 17 E CB 0.018 29.729 29.700 0.017 0.000 0.766 17 E HN 0.561 nan 8.360 nan 0.000 0.468 18 E N 0.475 120.675 120.200 0.000 0.000 2.478 18 E HA -0.085 4.265 4.350 -0.000 0.000 0.198 18 E C 0.802 177.416 176.600 0.024 0.000 1.046 18 E CA 0.000 56.414 56.400 0.023 0.000 0.870 18 E CB -0.224 29.486 29.700 0.017 0.000 0.818 18 E HN 0.050 nan 8.360 nan 0.000 0.527 19 L N 2.602 123.812 121.223 -0.022 0.000 2.416 19 L HA 0.034 4.373 4.340 -0.000 0.000 0.243 19 L C 0.919 177.811 176.870 0.038 0.000 1.373 19 L CA 0.494 55.296 54.840 -0.064 0.000 1.227 19 L CB -0.627 41.390 42.059 -0.070 0.000 1.428 19 L HN -0.091 nan 8.230 nan 0.000 0.425 20 T N -1.222 113.394 114.554 0.104 0.000 3.086 20 T HA 0.244 4.594 4.350 -0.000 0.000 0.250 20 T C 0.321 175.129 174.700 0.181 0.000 1.074 20 T CA 0.016 62.232 62.100 0.193 0.000 0.988 20 T CB -0.510 68.465 68.868 0.178 0.000 0.988 20 T HN 0.365 nan 8.240 nan 0.000 0.530 21 F N -1.238 118.497 119.950 -0.358 0.000 2.726 21 F HA 0.661 5.189 4.527 0.000 0.000 0.324 21 F C -0.464 174.694 175.800 -1.070 0.000 1.140 21 F CA -1.711 55.804 58.000 -0.808 0.000 0.964 21 F CB 0.665 39.449 39.000 -0.361 0.000 1.399 21 F HN -0.299 nan 8.300 nan 0.000 0.491 22 N N 1.584 119.693 118.700 -0.984 0.000 3.103 22 N HA 0.024 4.764 4.740 -0.000 0.000 0.305 22 N C -0.733 174.474 175.510 -0.505 0.000 1.232 22 N CA 0.205 52.945 53.050 -0.518 0.000 1.190 22 N CB -0.331 38.153 38.487 -0.005 0.000 1.461 22 N HN 0.684 nan 8.380 nan 0.000 0.538 23 S N 2.303 117.443 115.700 -0.934 0.000 2.405 23 S HA 0.204 4.674 4.470 -0.000 0.000 0.291 23 S C 1.456 175.858 174.600 -0.329 0.000 1.137 23 S CA -0.698 57.016 58.200 -0.810 0.000 1.061 23 S CB 0.236 62.756 63.200 -1.134 0.000 1.001 23 S HN 0.338 nan 8.310 nan 0.000 0.507 24 R N 5.101 125.495 120.500 -0.175 0.000 2.096 24 R HA -0.070 4.270 4.340 -0.000 0.000 0.240 24 R C -0.934 175.309 176.300 -0.095 0.000 1.139 24 R CA 1.487 57.527 56.100 -0.101 0.000 0.952 24 R CB -2.450 27.816 30.300 -0.056 0.000 0.854 24 R HN 0.510 nan 8.270 nan 0.000 0.436 25 P HA -0.113 nan 4.420 nan 0.000 0.214 25 P C 1.666 178.910 177.300 -0.094 0.000 1.163 25 P CA 1.237 64.296 63.100 -0.067 0.000 0.889 25 P CB -0.152 31.524 31.700 -0.039 0.000 0.790 26 I N -1.440 119.046 120.570 -0.140 0.000 2.179 26 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 26 I C 2.355 178.380 176.117 -0.154 0.000 1.088 26 I CA 1.396 62.601 61.300 -0.158 0.000 1.357 26 I CB -0.523 37.352 38.000 -0.209 0.000 1.051 26 I HN -0.133 nan 8.210 nan 0.000 0.409 27 I N 0.217 120.703 120.570 -0.139 0.000 2.163 27 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 27 I C 2.532 178.602 176.117 -0.078 0.000 1.085 27 I CA 1.656 62.901 61.300 -0.093 0.000 1.347 27 I CB -0.512 37.458 38.000 -0.049 0.000 1.044 27 I HN 0.237 nan 8.210 nan 0.000 0.408 28 T N -0.229 114.283 114.554 -0.071 0.000 2.788 28 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 28 T C 1.894 176.560 174.700 -0.057 0.000 1.044 28 T CA 1.978 64.046 62.100 -0.053 0.000 1.139 28 T CB -0.267 68.575 68.868 -0.043 0.000 0.867 28 T HN 0.371 nan 8.240 nan 0.000 0.454 29 T N 2.116 116.624 114.554 -0.077 0.000 2.737 29 T HA 0.059 4.409 4.350 -0.000 0.000 0.265 29 T C 1.963 176.602 174.700 -0.102 0.000 1.038 29 T CA 0.853 62.906 62.100 -0.079 0.000 1.144 29 T CB -0.415 68.399 68.868 -0.090 0.000 0.866 29 T HN 0.247 nan 8.240 nan 0.000 0.434 30 L N 0.680 121.802 121.223 -0.168 0.000 2.079 30 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 30 L C 2.861 179.704 176.870 -0.045 0.000 1.081 30 L CA 1.162 55.866 54.840 -0.226 0.000 0.752 30 L CB -0.937 40.887 42.059 -0.392 0.000 0.896 30 L HN 0.273 nan 8.230 nan 0.000 0.433 31 T N -0.837 113.685 114.554 -0.052 0.000 2.821 31 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 31 T C 1.956 176.638 174.700 -0.030 0.000 1.046 31 T CA 1.297 63.372 62.100 -0.041 0.000 1.139 31 T CB -0.029 68.819 68.868 -0.033 0.000 0.871 31 T HN 0.240 nan 8.240 nan 0.000 0.454 32 K N 0.642 121.030 120.400 -0.019 0.000 2.025 32 K HA 0.047 4.367 4.320 -0.000 0.000 0.207 32 K C 2.217 178.832 176.600 0.026 0.000 1.049 32 K CA 0.898 57.188 56.287 0.005 0.000 0.933 32 K CB -0.251 32.251 32.500 0.003 0.000 0.714 32 K HN 0.253 nan 8.250 nan 0.000 0.438 33 L N 0.459 121.689 121.223 0.012 0.000 2.042 33 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 33 L C 2.575 179.463 176.870 0.030 0.000 1.076 33 L CA 1.410 56.266 54.840 0.025 0.000 0.749 33 L CB -0.508 41.560 42.059 0.016 0.000 0.893 33 L HN 0.303 nan 8.230 nan 0.000 0.432 34 A N -0.399 122.377 122.820 -0.073 0.000 1.898 34 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 34 A C 2.277 180.014 177.584 0.254 0.000 1.181 34 A CA 1.669 53.750 52.037 0.073 0.000 0.620 34 A CB -0.513 18.303 19.000 -0.307 0.000 0.819 34 A HN 0.487 nan 8.150 nan 0.000 0.442 35 E N 0.144 120.410 120.200 0.111 0.000 2.085 35 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 35 E C 1.657 178.349 176.600 0.153 0.000 0.994 35 E CA 1.594 58.074 56.400 0.134 0.000 0.801 35 E CB -0.149 29.590 29.700 0.066 0.000 0.743 35 E HN 0.764 nan 8.360 nan 0.000 0.453 36 E N -0.304 119.983 120.200 0.145 0.000 2.385 36 E HA 0.031 4.381 4.350 -0.000 0.000 0.194 36 E C 0.138 176.835 176.600 0.162 0.000 1.013 36 E CA 0.114 56.592 56.400 0.130 0.000 0.866 36 E CB 0.242 30.005 29.700 0.104 0.000 0.832 36 E HN 0.206 nan 8.360 nan 0.000 0.500 37 N N 1.251 120.105 118.700 0.256 0.000 2.735 37 N HA 0.109 4.849 4.740 -0.000 0.000 0.312 37 N C 0.520 176.145 175.510 0.192 0.000 1.843 37 N CA -0.022 53.174 53.050 0.243 0.000 0.945 37 N CB 0.837 39.530 38.487 0.343 0.000 1.299 37 N HN 0.037 nan 8.380 nan 0.000 0.489 38 I N 0.860 121.509 120.570 0.132 0.000 2.315 38 I HA -0.268 3.902 4.170 -0.000 0.000 0.251 38 I C 2.519 178.594 176.117 -0.070 0.000 1.125 38 I CA 1.339 62.656 61.300 0.027 0.000 1.392 38 I CB -1.259 36.735 38.000 -0.010 0.000 1.065 38 I HN 0.236 nan 8.210 nan 0.000 0.424 39 S N 0.019 115.694 115.700 -0.043 0.000 2.400 39 S HA -0.171 4.299 4.470 -0.000 0.000 0.232 39 S C 1.835 176.362 174.600 -0.121 0.000 1.025 39 S CA 1.116 59.277 58.200 -0.066 0.000 0.993 39 S CB -0.987 62.195 63.200 -0.030 0.000 0.808 39 S HN 0.491 nan 8.310 nan 0.000 0.478 40 C N 2.352 121.527 119.300 -0.208 0.000 2.754 40 C HA 0.690 5.150 4.460 -0.000 0.000 0.276 40 C C 1.462 176.099 174.990 -0.587 0.000 1.264 40 C CA -1.010 57.759 59.018 -0.415 0.000 1.700 40 C CB -2.062 25.224 27.740 -0.756 0.000 1.885 40 C HN 0.697 nan 8.230 nan 0.000 0.607 41 A N 0.835 123.455 122.820 -0.333 0.000 2.488 41 A HA 0.406 4.726 4.320 -0.000 0.000 0.249 41 A C 0.905 178.390 177.584 -0.166 0.000 1.083 41 A CA 0.929 52.806 52.037 -0.267 0.000 0.768 41 A CB 0.284 18.903 19.000 -0.635 0.000 1.017 41 A HN 0.546 nan 8.150 nan 0.000 0.496 42 Q N 1.239 120.987 119.800 -0.087 0.000 7.859 42 Q HA -0.217 4.123 4.340 -0.000 0.000 0.365 42 Q C 0.697 176.582 176.000 -0.190 0.000 1.024 42 Q CA 2.345 58.042 55.803 -0.177 0.000 0.536 42 Q CB -1.908 26.607 28.738 -0.371 0.000 0.163 42 Q HN 0.775 nan 8.270 nan 0.000 0.892 43 Y N -0.069 120.111 120.300 -0.200 0.000 2.200 43 Y HA -0.006 4.544 4.550 0.000 0.000 0.290 43 Y C 1.967 177.824 175.900 -0.072 0.000 1.137 43 Y CA 1.485 59.479 58.100 -0.177 0.000 1.163 43 Y CB -0.214 38.073 38.460 -0.288 0.000 0.988 43 Y HN 0.235 nan 8.280 nan 0.000 0.518 44 F N -1.217 118.697 119.950 -0.060 0.000 2.102 44 F HA -0.280 4.247 4.527 -0.000 0.000 0.298 44 F C 2.307 178.115 175.800 0.013 0.000 1.105 44 F CA 0.668 58.467 58.000 -0.335 0.000 1.239 44 F CB -0.700 37.988 39.000 -0.521 0.000 0.991 44 F HN -0.169 nan 8.300 nan 0.000 0.474 45 V N 0.214 120.233 119.914 0.175 0.000 2.287 45 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 45 V C 1.820 177.994 176.094 0.133 0.000 1.053 45 V CA 2.086 64.361 62.300 -0.041 0.000 1.027 45 V CB -0.564 31.017 31.823 -0.404 0.000 0.646 45 V HN 0.267 nan 8.190 nan 0.000 0.447 46 D N 0.282 120.737 120.400 0.091 0.000 2.116 46 D HA -0.170 4.470 4.640 -0.000 0.000 0.193 46 D C 2.192 178.604 176.300 0.185 0.000 0.998 46 D CA 1.827 55.895 54.000 0.114 0.000 0.836 46 D CB -0.352 40.518 40.800 0.116 0.000 0.951 46 D HN 0.459 nan 8.370 nan 0.000 0.449 47 A N 0.658 123.634 122.820 0.260 0.000 1.898 47 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 47 A C 2.234 180.001 177.584 0.306 0.000 1.181 47 A CA 0.719 52.941 52.037 0.308 0.000 0.620 47 A CB -0.413 18.860 19.000 0.455 0.000 0.819 47 A HN 0.133 nan 8.150 nan 0.000 0.442 48 I N 0.334 121.137 120.570 0.389 0.000 2.226 48 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 48 I C 2.328 178.544 176.117 0.165 0.000 1.100 48 I CA 1.492 62.974 61.300 0.304 0.000 1.374 48 I CB -1.486 36.778 38.000 0.439 0.000 1.057 48 I HN 0.487 nan 8.210 nan 0.000 0.413 49 E N 0.272 120.598 120.200 0.209 0.000 2.072 49 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 49 E C 2.296 178.932 176.600 0.060 0.000 0.985 49 E CA 1.433 57.896 56.400 0.106 0.000 0.801 49 E CB -0.138 29.646 29.700 0.141 0.000 0.750 49 E HN 0.299 nan 8.360 nan 0.000 0.452 50 S N 0.737 116.491 115.700 0.091 0.000 2.359 50 S HA -0.209 4.261 4.470 -0.000 0.000 0.224 50 S C 2.036 176.666 174.600 0.051 0.000 1.035 50 S CA 1.555 59.797 58.200 0.070 0.000 1.018 50 S CB -0.054 63.200 63.200 0.090 0.000 0.876 50 S HN 0.039 nan 8.310 nan 0.000 0.448 51 R N 1.231 121.767 120.500 0.061 0.000 2.083 51 R HA 0.072 4.412 4.340 -0.000 0.000 0.237 51 R C 2.103 178.404 176.300 0.002 0.000 1.137 51 R CA 1.942 58.065 56.100 0.038 0.000 0.951 51 R CB -1.077 29.251 30.300 0.048 0.000 0.851 51 R HN 0.566 nan 8.270 nan 0.000 0.434 52 I N 0.453 121.000 120.570 -0.038 0.000 2.208 52 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 52 I C 2.419 178.520 176.117 -0.027 0.000 1.097 52 I CA 2.005 63.255 61.300 -0.084 0.000 1.363 52 I CB -0.396 37.448 38.000 -0.260 0.000 1.051 52 I HN 0.436 nan 8.210 nan 0.000 0.413 53 E N 1.101 121.293 120.200 -0.013 0.000 2.208 53 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 53 E C 1.885 178.488 176.600 0.005 0.000 0.988 53 E CA 0.952 57.353 56.400 0.001 0.000 0.828 53 E CB 0.245 29.950 29.700 0.008 0.000 0.763 53 E HN 0.451 nan 8.360 nan 0.000 0.478 54 K N 0.015 120.421 120.400 0.010 0.000 2.399 54 K HA 0.122 4.442 4.320 -0.000 0.000 0.196 54 K C 1.309 177.916 176.600 0.012 0.000 1.117 54 K CA 0.409 56.704 56.287 0.013 0.000 0.965 54 K CB 0.357 32.870 32.500 0.021 0.000 0.983 54 K HN 0.234 nan 8.250 nan 0.000 0.531 58 K N 0.546 120.905 120.400 -0.069 0.000 2.444 58 K HA 0.194 4.514 4.320 -0.000 0.000 0.193 58 K C 1.183 177.710 176.600 -0.122 0.000 1.024 58 K CA 0.705 56.941 56.287 -0.086 0.000 1.077 58 K CB 0.158 32.645 32.500 -0.022 0.000 0.833 58 K HN 0.241 nan 8.250 nan 0.000 0.517 59 Q N 0.401 120.138 119.800 -0.105 0.000 2.164 59 Q HA 0.188 4.528 4.340 -0.000 0.000 0.226 59 Q C 0.875 176.762 176.000 -0.189 0.000 0.813 59 Q CA -0.247 55.497 55.803 -0.099 0.000 0.978 59 Q CB 0.665 29.498 28.738 0.159 0.000 1.149 59 Q HN 0.211 nan 8.270 nan 0.000 0.489 60 K N 0.855 121.153 120.400 -0.171 0.000 2.152 60 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 60 K C 1.890 178.409 176.600 -0.135 0.000 1.048 60 K CA 0.989 57.218 56.287 -0.098 0.000 0.933 60 K CB -0.033 32.444 32.500 -0.037 0.000 0.721 60 K HN 0.085 nan 8.250 nan 0.000 0.447 61 L N 0.622 121.611 121.223 -0.389 0.000 2.042 61 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 61 L C 1.916 178.404 176.870 -0.636 0.000 1.076 61 L CA 1.683 56.188 54.840 -0.557 0.000 0.749 61 L CB -0.461 41.117 42.059 -0.802 0.000 0.893 61 L HN 0.179 nan 8.230 nan 0.000 0.432 62 Y N -0.819 119.320 120.300 -0.268 0.000 2.293 62 Y HA -0.119 4.430 4.550 -0.000 0.000 0.291 62 Y C 2.505 178.383 175.900 -0.037 0.000 1.137 62 Y CA 0.544 58.544 58.100 -0.166 0.000 1.202 62 Y CB -0.794 37.621 38.460 -0.076 0.000 0.990 62 Y HN 0.308 nan 8.280 nan 0.000 0.537 63 A N 0.044 122.896 122.820 0.054 0.000 1.969 63 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 63 A C 1.926 179.512 177.584 0.002 0.000 1.169 63 A CA 1.193 53.240 52.037 0.016 0.000 0.635 63 A CB -1.127 17.850 19.000 -0.038 0.000 0.810 63 A HN 0.507 nan 8.150 nan 0.000 0.445 64 F N -1.589 118.348 119.950 -0.022 0.000 2.259 64 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 64 F C 2.187 178.125 175.800 0.230 0.000 1.088 64 F CA 1.258 59.297 58.000 0.067 0.000 1.358 64 F CB -0.221 38.793 39.000 0.023 0.000 1.040 64 F HN 0.330 nan 8.300 nan 0.000 0.505 65 Y N -0.865 119.591 120.300 0.260 0.000 2.145 65 Y HA -0.302 4.248 4.550 -0.000 0.000 0.286 65 Y C 2.584 178.562 175.900 0.129 0.000 1.145 65 Y CA 0.341 58.555 58.100 0.190 0.000 1.148 65 Y CB -0.531 38.026 38.460 0.161 0.000 0.981 65 Y HN 0.063 nan 8.280 nan 0.000 0.507 66 A N 0.407 123.375 122.820 0.247 0.000 1.877 66 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 66 A C 2.219 179.857 177.584 0.090 0.000 1.186 66 A CA 1.553 53.658 52.037 0.115 0.000 0.620 66 A CB -1.119 17.910 19.000 0.048 0.000 0.822 66 A HN 0.570 nan 8.150 nan 0.000 0.443 67 L N -0.437 120.810 121.223 0.039 0.000 2.042 67 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 67 L C 2.223 179.101 176.870 0.014 0.000 1.076 67 L CA 2.650 57.380 54.840 -0.183 0.000 0.749 67 L CB -0.419 41.358 42.059 -0.469 0.000 0.893 67 L HN 0.528 nan 8.230 nan 0.000 0.432 68 D N -0.919 119.642 120.400 0.268 0.000 2.087 68 D HA -0.258 4.382 4.640 -0.000 0.000 0.192 68 D C 2.327 178.750 176.300 0.205 0.000 0.993 68 D CA 1.649 55.883 54.000 0.391 0.000 0.828 68 D CB -0.056 41.054 40.800 0.516 0.000 0.968 68 D HN 0.352 nan 8.370 nan 0.000 0.448 69 S N -0.991 114.794 115.700 0.143 0.000 2.374 69 S HA -0.171 4.299 4.470 -0.000 0.000 0.227 69 S C 2.167 176.788 174.600 0.035 0.000 1.037 69 S CA 1.319 59.560 58.200 0.068 0.000 1.024 69 S CB -0.542 62.682 63.200 0.039 0.000 0.861 69 S HN 0.371 nan 8.310 nan 0.000 0.456 70 I N 0.760 121.346 120.570 0.027 0.000 2.226 70 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 70 I C 2.543 178.664 176.117 0.008 0.000 1.100 70 I CA 1.109 62.389 61.300 -0.034 0.000 1.374 70 I CB -0.426 37.532 38.000 -0.070 0.000 1.057 70 I HN 0.435 nan 8.210 nan 0.000 0.413 71 C N 0.280 119.622 119.300 0.071 0.000 2.446 71 C HA -0.152 4.308 4.460 -0.000 0.000 0.277 71 C C 2.794 177.759 174.990 -0.042 0.000 1.275 71 C CA 0.802 59.840 59.018 0.033 0.000 1.727 71 C CB -0.894 26.811 27.740 -0.060 0.000 2.010 71 C HN 0.446 nan 8.230 nan 0.000 0.486 72 K N 0.911 121.305 120.400 -0.010 0.000 2.103 72 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 72 K C 1.381 177.979 176.600 -0.003 0.000 1.052 72 K CA 1.599 57.881 56.287 -0.007 0.000 0.945 72 K CB -0.122 32.403 32.500 0.041 0.000 0.722 72 K HN 0.604 nan 8.250 nan 0.000 0.443 73 N N -1.055 117.648 118.700 0.004 0.000 2.388 73 N HA -0.007 4.733 4.740 -0.000 0.000 0.176 73 N C 1.093 176.610 175.510 0.011 0.000 1.062 73 N CA 0.202 53.255 53.050 0.004 0.000 0.895 73 N CB 0.869 39.357 38.487 0.001 0.000 1.018 73 N HN -0.079 nan 8.380 nan 0.000 0.456 74 V N -0.529 119.396 119.914 0.019 0.000 2.806 74 V HA 0.379 4.499 4.120 -0.000 0.000 0.239 74 V C 1.397 177.540 176.094 0.081 0.000 1.113 74 V CA 0.855 63.191 62.300 0.060 0.000 1.137 74 V CB -0.464 31.402 31.823 0.072 0.000 0.865 74 V HN 0.420 nan 8.190 nan 0.000 0.482 75 G N 0.796 109.642 108.800 0.077 0.000 2.498 75 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.245 75 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.245 75 G C 0.264 175.209 174.900 0.075 0.000 1.204 75 G CA 0.132 45.254 45.100 0.038 0.000 0.933 75 G HN 1.114 nan 8.290 nan 0.000 0.574 76 S N 2.089 117.783 115.700 -0.010 0.000 2.552 76 S HA 0.422 4.892 4.470 -0.000 0.000 0.289 76 S C -0.318 174.198 174.600 -0.140 0.000 1.304 76 S CA 0.529 58.674 58.200 -0.092 0.000 1.063 76 S CB 1.220 64.369 63.200 -0.085 0.000 0.848 76 S HN 0.788 nan 8.310 nan 0.000 0.499 77 P HA 0.163 nan 4.420 nan 0.000 0.261 77 P C 0.293 177.108 177.300 -0.807 0.000 1.352 77 P CA 0.030 62.746 63.100 -0.639 0.000 0.891 77 P CB -0.161 30.975 31.700 -0.939 0.000 1.383 78 Y N 1.466 121.565 120.300 -0.336 0.000 2.200 78 Y HA -0.206 4.344 4.550 -0.000 0.000 0.290 78 Y C 2.838 178.793 175.900 0.091 0.000 1.137 78 Y CA 2.189 60.194 58.100 -0.159 0.000 1.163 78 Y CB -1.614 36.890 38.460 0.073 0.000 0.988 78 Y HN 0.046 nan 8.280 nan 0.000 0.518 79 T N -0.617 114.064 114.554 0.211 0.000 2.635 79 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 79 T C 1.795 176.670 174.700 0.292 0.000 1.040 79 T CA 1.703 63.910 62.100 0.180 0.000 1.156 79 T CB -0.664 68.148 68.868 -0.093 0.000 0.863 79 T HN 0.146 nan 8.240 nan 0.000 0.430 80 I N 0.801 121.454 120.570 0.137 0.000 2.179 80 I HA -0.121 4.049 4.170 -0.000 0.000 0.242 80 I C 2.549 178.854 176.117 0.313 0.000 1.088 80 I CA 1.401 62.815 61.300 0.189 0.000 1.357 80 I CB -1.462 36.615 38.000 0.128 0.000 1.051 80 I HN 0.377 nan 8.210 nan 0.000 0.409 81 Y N -0.191 120.103 120.300 -0.010 0.000 2.145 81 Y HA -0.240 4.310 4.550 -0.000 0.000 0.286 81 Y C 2.735 178.617 175.900 -0.030 0.000 1.145 81 Y CA 0.797 58.834 58.100 -0.105 0.000 1.148 81 Y CB -0.549 37.743 38.460 -0.280 0.000 0.981 81 Y HN -0.015 nan 8.280 nan 0.000 0.507 82 F N -0.325 119.804 119.950 0.299 0.000 2.234 82 F HA -0.231 4.296 4.527 -0.000 0.000 0.299 82 F C 2.546 178.376 175.800 0.050 0.000 1.087 82 F CA 0.758 58.872 58.000 0.191 0.000 1.340 82 F CB -0.312 38.844 39.000 0.261 0.000 1.031 82 F HN -0.071 nan 8.300 nan 0.000 0.500 83 S N 0.154 116.023 115.700 0.281 0.000 2.380 83 S HA -0.282 4.188 4.470 -0.000 0.000 0.229 83 S C 1.954 176.595 174.600 0.068 0.000 1.043 83 S CA 1.507 59.770 58.200 0.104 0.000 1.038 83 S CB -0.321 63.000 63.200 0.201 0.000 0.872 83 S HN 0.359 nan 8.310 nan 0.000 0.456 84 R N 1.147 121.705 120.500 0.097 0.000 2.103 84 R HA -0.010 4.330 4.340 -0.000 0.000 0.242 84 R C 1.252 177.596 176.300 0.072 0.000 1.142 84 R CA 1.516 57.655 56.100 0.064 0.000 0.960 84 R CB -0.215 30.102 30.300 0.028 0.000 0.858 84 R HN 0.342 nan 8.270 nan 0.000 0.439 85 N N -0.172 118.582 118.700 0.091 0.000 2.184 85 N HA 0.014 4.753 4.740 -0.000 0.000 0.206 85 N C 1.195 176.769 175.510 0.106 0.000 1.151 85 N CA -0.026 53.081 53.050 0.094 0.000 0.878 85 N CB 0.504 39.042 38.487 0.085 0.000 1.014 85 N HN 0.032 nan 8.380 nan 0.000 0.512 86 L N 0.808 122.078 121.223 0.078 0.000 1.978 86 L HA -0.167 4.173 4.340 -0.000 0.000 0.218 86 L C 2.080 179.053 176.870 0.171 0.000 1.075 86 L CA 1.686 56.556 54.840 0.051 0.000 0.767 86 L CB -0.866 41.041 42.059 -0.254 0.000 0.890 86 L HN 0.108 nan 8.230 nan 0.000 0.434 87 F N 0.465 120.420 119.950 0.008 0.000 2.069 87 F HA -0.255 4.272 4.527 0.000 0.000 0.298 87 F C 2.196 178.008 175.800 0.021 0.000 1.113 87 F CA 2.339 60.339 58.000 -0.000 0.000 1.214 87 F CB -0.785 38.187 39.000 -0.046 0.000 0.978 87 F HN 0.288 nan 8.300 nan 0.000 0.474 88 N N 0.327 118.856 118.700 -0.284 0.000 2.166 88 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 88 N C 1.965 177.339 175.510 -0.225 0.000 1.019 88 N CA 1.355 54.167 53.050 -0.396 0.000 0.856 88 N CB -0.214 38.211 38.487 -0.103 0.000 0.993 88 N HN 0.335 nan 8.380 nan 0.000 0.426 89 L N -0.526 120.686 121.223 -0.019 0.000 2.109 89 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 89 L C 2.142 179.147 176.870 0.225 0.000 1.086 89 L CA 0.940 55.840 54.840 0.099 0.000 0.760 89 L CB -0.402 41.732 42.059 0.125 0.000 0.910 89 L HN 0.296 nan 8.230 nan 0.000 0.437 90 Y N 1.271 121.639 120.300 0.113 0.000 2.163 90 Y HA -0.336 4.214 4.550 0.000 0.000 0.288 90 Y C 2.777 178.540 175.900 -0.229 0.000 1.136 90 Y CA 2.107 60.202 58.100 -0.008 0.000 1.147 90 Y CB 0.010 38.466 38.460 -0.006 0.000 0.987 90 Y HN 0.010 nan 8.280 nan 0.000 0.509 91 K N 0.499 120.695 120.400 -0.339 0.000 2.001 91 K HA -0.287 4.033 4.320 -0.000 0.000 0.214 91 K C 2.475 178.857 176.600 -0.363 0.000 1.050 91 K CA 2.064 57.897 56.287 -0.756 0.000 0.934 91 K CB -0.442 31.328 32.500 -1.218 0.000 0.718 91 K HN 0.258 nan 8.250 nan 0.000 0.443 92 R N -0.169 120.177 120.500 -0.256 0.000 2.091 92 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 92 R C 1.867 178.133 176.300 -0.056 0.000 1.136 92 R CA 2.128 58.157 56.100 -0.118 0.000 0.959 92 R CB -0.452 29.797 30.300 -0.085 0.000 0.856 92 R HN 0.317 nan 8.270 nan 0.000 0.437 93 T N 0.041 114.562 114.554 -0.056 0.000 2.674 93 T HA -0.197 4.153 4.350 -0.000 0.000 0.265 93 T C 1.388 176.031 174.700 -0.093 0.000 1.039 93 T CA 1.584 63.650 62.100 -0.057 0.000 1.150 93 T CB -0.535 68.320 68.868 -0.021 0.000 0.864 93 T HN 0.388 nan 8.240 nan 0.000 0.427 94 Y N 1.635 121.771 120.300 -0.274 0.000 2.114 94 Y HA -0.156 4.394 4.550 0.000 0.000 0.282 94 Y C 1.966 177.840 175.900 -0.045 0.000 1.165 94 Y CA 1.341 59.336 58.100 -0.175 0.000 1.148 94 Y CB -0.401 38.039 38.460 -0.033 0.000 0.972 94 Y HN 0.133 nan 8.280 nan 0.000 0.504 95 L N -0.324 121.026 121.223 0.212 0.000 2.465 95 L HA -0.148 4.192 4.340 -0.000 0.000 0.224 95 L C 1.579 178.461 176.870 0.020 0.000 1.145 95 L CA 0.586 55.518 54.840 0.152 0.000 0.834 95 L CB -0.229 41.918 42.059 0.146 0.000 0.944 95 L HN 0.330 nan 8.230 nan 0.000 0.451 96 L N -0.843 120.364 121.223 -0.028 0.000 2.616 96 L HA 0.156 4.496 4.340 -0.000 0.000 0.229 96 L C 0.485 177.307 176.870 -0.081 0.000 1.110 96 L CA -0.248 54.564 54.840 -0.046 0.000 0.884 96 L CB 0.523 42.559 42.059 -0.038 0.000 1.115 96 L HN 0.066 nan 8.230 nan 0.000 0.481 97 V N -3.944 115.891 119.914 -0.131 0.000 3.103 97 V HA 0.523 4.643 4.120 -0.000 0.000 0.318 97 V C -0.538 175.450 176.094 -0.176 0.000 1.114 97 V CA -1.143 61.063 62.300 -0.157 0.000 1.020 97 V CB 1.606 33.309 31.823 -0.200 0.000 1.085 97 V HN 0.160 nan 8.190 nan 0.000 0.446 98 D N 0.987 121.297 120.400 -0.150 0.000 2.393 98 D HA 0.161 4.801 4.640 -0.000 0.000 0.246 98 D C 0.660 176.856 176.300 -0.174 0.000 1.275 98 D CA -0.265 53.654 54.000 -0.135 0.000 0.979 98 D CB 0.123 40.868 40.800 -0.091 0.000 1.101 98 D HN 0.417 nan 8.370 nan 0.000 0.505 99 N N -0.828 117.788 118.700 -0.140 0.000 2.188 99 N HA -0.100 4.640 4.740 -0.000 0.000 0.184 99 N C 1.617 177.053 175.510 -0.125 0.000 1.018 99 N CA 1.190 54.153 53.050 -0.146 0.000 0.858 99 N CB -0.618 37.812 38.487 -0.096 0.000 0.989 99 N HN 0.509 nan 8.380 nan 0.000 0.426 100 T N 0.393 114.891 114.554 -0.093 0.000 2.720 100 T HA -0.097 4.253 4.350 -0.000 0.000 0.268 100 T C 1.835 176.481 174.700 -0.089 0.000 1.037 100 T CA 1.724 63.783 62.100 -0.068 0.000 1.144 100 T CB -0.481 68.359 68.868 -0.045 0.000 0.864 100 T HN 0.325 nan 8.240 nan 0.000 0.444 101 T N 1.815 116.292 114.554 -0.129 0.000 2.777 101 T HA -0.019 4.331 4.350 -0.000 0.000 0.266 101 T C 2.129 176.705 174.700 -0.207 0.000 1.040 101 T CA 0.779 62.779 62.100 -0.168 0.000 1.141 101 T CB -0.150 68.598 68.868 -0.200 0.000 0.868 101 T HN 0.356 nan 8.240 nan 0.000 0.444 102 R N 0.723 121.060 120.500 -0.271 0.000 2.103 102 R HA -0.104 4.236 4.340 -0.000 0.000 0.242 102 R C 2.761 178.988 176.300 -0.121 0.000 1.142 102 R CA 1.751 57.648 56.100 -0.339 0.000 0.960 102 R CB -0.866 29.091 30.300 -0.572 0.000 0.858 102 R HN 0.306 nan 8.270 nan 0.000 0.439 103 T N 1.051 115.554 114.554 -0.085 0.000 2.684 103 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 103 T C 1.659 176.358 174.700 -0.002 0.000 1.036 103 T CA 1.561 63.650 62.100 -0.019 0.000 1.148 103 T CB -0.080 68.776 68.868 -0.019 0.000 0.863 103 T HN 0.285 nan 8.240 nan 0.000 0.436 104 K N 0.559 120.945 120.400 -0.023 0.000 2.097 104 K HA 0.043 4.363 4.320 -0.000 0.000 0.206 104 K C 2.226 178.814 176.600 -0.020 0.000 1.049 104 K CA 0.943 57.232 56.287 0.004 0.000 0.933 104 K CB -0.315 32.194 32.500 0.016 0.000 0.717 104 K HN 0.272 nan 8.250 nan 0.000 0.442 105 L N 0.641 121.812 121.223 -0.088 0.000 2.083 105 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 105 L C 2.248 179.153 176.870 0.058 0.000 1.083 105 L CA 1.175 55.934 54.840 -0.135 0.000 0.752 105 L CB -0.312 41.573 42.059 -0.289 0.000 0.899 105 L HN 0.201 nan 8.230 nan 0.000 0.433 106 I N -0.930 119.715 120.570 0.125 0.000 2.286 106 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 106 I C 1.176 177.373 176.117 0.134 0.000 1.104 106 I CA 0.215 61.633 61.300 0.197 0.000 1.397 106 I CB -0.299 37.807 38.000 0.177 0.000 1.072 106 I HN 0.299 nan 8.210 nan 0.000 0.417 110 K N 1.337 121.628 120.400 -0.181 0.000 2.103 110 K HA -0.032 4.288 4.320 -0.000 0.000 0.207 110 K C 1.776 178.269 176.600 -0.177 0.000 1.048 110 K CA 2.078 58.249 56.287 -0.194 0.000 0.930 110 K CB -0.276 32.206 32.500 -0.031 0.000 0.716 110 K HN 0.386 nan 8.250 nan 0.000 0.444 111 L N -0.631 120.505 121.223 -0.146 0.000 2.141 111 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 111 L C 2.105 179.018 176.870 0.072 0.000 1.094 111 L CA 0.719 55.530 54.840 -0.048 0.000 0.763 111 L CB -0.411 41.627 42.059 -0.035 0.000 0.908 111 L HN 0.350 nan 8.230 nan 0.000 0.437 112 W N 0.257 121.514 121.300 -0.072 0.000 2.392 112 W HA -0.117 4.543 4.660 -0.000 0.000 0.279 112 W C 2.244 178.695 176.519 -0.115 0.000 1.225 112 W CA 0.698 58.021 57.345 -0.036 0.000 1.233 112 W CB -0.739 28.782 29.460 0.101 0.000 1.122 112 W HN 0.158 nan 8.180 nan 0.000 0.561 113 L N -0.076 121.124 121.223 -0.038 0.000 2.168 113 L HA 0.014 4.354 4.340 -0.000 0.000 0.203 113 L C 0.367 177.215 176.870 -0.036 0.000 1.078 113 L CA 1.020 55.805 54.840 -0.091 0.000 0.780 113 L CB -0.490 41.429 42.059 -0.232 0.000 0.939 113 L HN -0.171 nan 8.230 nan 0.000 0.451 114 N N 0.390 119.067 118.700 -0.039 0.000 2.851 114 N HA 0.209 4.949 4.740 -0.000 0.000 0.248 114 N C -2.395 173.113 175.510 -0.002 0.000 1.221 114 N CA -1.277 51.762 53.050 -0.017 0.000 0.847 114 N CB 0.955 39.428 38.487 -0.023 0.000 1.150 114 N HN -0.086 nan 8.380 nan 0.000 0.507 115 P HA -0.099 nan 4.420 nan 0.000 0.296 115 P C 0.601 177.908 177.300 0.012 0.000 1.447 115 P CA 0.388 63.506 63.100 0.030 0.000 0.750 115 P CB -0.261 31.453 31.700 0.022 0.000 1.451 116 N N 0.803 119.504 118.700 0.003 0.000 1.099 116 N HA -0.287 4.453 4.740 -0.000 0.000 0.125 116 N C 0.121 175.632 175.510 0.001 0.000 0.649 116 N CA 2.605 55.654 53.050 -0.001 0.000 0.865 116 N CB -0.898 37.587 38.487 -0.002 0.000 1.240 116 N HN 0.403 nan 8.380 nan 0.000 0.580 117 D N -5.181 115.220 120.400 0.001 0.000 3.038 117 D HA 0.072 4.712 4.640 -0.000 0.000 0.314 117 D C -0.612 175.687 176.300 -0.002 0.000 1.315 117 D CA 0.344 54.344 54.000 -0.000 0.000 0.716 117 D CB -0.404 40.396 40.800 -0.001 0.000 1.280 117 D HN 0.305 nan 8.370 nan 0.000 0.451 118 T N -1.488 113.063 114.554 -0.005 0.000 2.958 118 T HA 0.551 4.901 4.350 -0.000 0.000 0.256 118 T C 1.179 175.875 174.700 -0.007 0.000 0.983 118 T CA 0.475 62.571 62.100 -0.007 0.000 0.924 118 T CB 0.559 69.420 68.868 -0.011 0.000 1.136 118 T HN 1.562 nan 8.240 nan 0.000 0.506 119 G N 1.840 110.637 108.800 -0.006 0.000 2.414 119 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.256 119 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.256 119 G C -0.641 174.256 174.900 -0.005 0.000 1.128 119 G CA -0.266 44.832 45.100 -0.004 0.000 0.944 119 G HN 0.459 nan 8.290 nan 0.000 0.500 120 L N -0.870 120.348 121.223 -0.007 0.000 2.781 120 L HA 0.576 4.916 4.340 -0.000 0.000 0.256 120 L C -2.351 174.513 176.870 -0.011 0.000 0.930 120 L CA -1.255 53.581 54.840 -0.006 0.000 0.967 120 L CB 1.497 43.551 42.059 -0.009 0.000 1.551 120 L HN -0.050 nan 8.230 nan 0.000 0.445 121 P HA -0.082 nan 4.420 nan 0.000 0.252 121 P C 0.813 178.090 177.300 -0.038 0.000 1.136 121 P CA 0.362 63.471 63.100 0.016 0.000 0.778 121 P CB 0.185 31.911 31.700 0.043 0.000 0.722 122 L N 4.434 125.596 121.223 -0.102 0.000 2.187 122 L HA -0.004 4.336 4.340 -0.000 0.000 0.213 122 L C 0.335 176.867 176.870 -0.565 0.000 1.100 122 L CA 1.682 56.312 54.840 -0.351 0.000 0.765 122 L CB -0.380 41.391 42.059 -0.481 0.000 0.904 122 L HN 0.160 nan 8.230 nan 0.000 0.437 123 F N -0.122 119.790 119.950 -0.063 0.000 2.507 123 F HA 0.371 4.898 4.527 -0.000 0.000 0.325 123 F C 0.340 176.135 175.800 -0.009 0.000 1.116 123 F CA -0.975 56.994 58.000 -0.052 0.000 0.930 123 F CB 1.218 40.156 39.000 -0.104 0.000 1.146 123 F HN 0.017 nan 8.300 nan 0.000 0.447 124 E N 1.964 122.268 120.200 0.174 0.000 2.239 124 E HA 0.837 5.187 4.350 -0.000 0.000 0.261 124 E C 0.291 176.958 176.600 0.111 0.000 1.016 124 E CA -0.774 55.692 56.400 0.110 0.000 0.882 124 E CB 1.998 31.737 29.700 0.065 0.000 1.190 124 E HN 0.830 nan 8.360 nan 0.000 0.415 125 G N 0.621 109.465 108.800 0.074 0.000 2.548 125 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.208 125 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.208 125 G C 0.425 175.352 174.900 0.046 0.000 1.308 125 G CA 0.019 45.152 45.100 0.055 0.000 0.924 125 G HN 1.011 nan 8.290 nan 0.000 0.540 126 S N -0.268 115.445 115.700 0.021 0.000 2.548 126 S HA 0.477 4.947 4.470 -0.000 0.000 0.215 126 S C 2.463 177.053 174.600 -0.017 0.000 0.976 126 S CA 1.280 59.475 58.200 -0.010 0.000 0.908 126 S CB 0.280 63.451 63.200 -0.047 0.000 0.781 126 S HN 2.143 nan 8.310 nan 0.000 0.519 127 A N 2.784 125.615 122.820 0.018 0.000 1.892 127 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 127 A C 2.188 179.820 177.584 0.080 0.000 1.188 127 A CA 1.692 53.746 52.037 0.028 0.000 0.631 127 A CB -0.936 18.050 19.000 -0.023 0.000 0.822 127 A HN 0.563 nan 8.150 nan 0.000 0.447 128 L N -1.384 119.927 121.223 0.146 0.000 2.109 128 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 128 L C 2.627 179.663 176.870 0.276 0.000 1.086 128 L CA 1.494 56.522 54.840 0.314 0.000 0.760 128 L CB -0.445 41.790 42.059 0.293 0.000 0.910 128 L HN 0.457 nan 8.230 nan 0.000 0.437 129 E N 0.963 121.239 120.200 0.125 0.000 2.072 129 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 129 E C 2.094 178.685 176.600 -0.015 0.000 0.985 129 E CA 1.467 57.907 56.400 0.067 0.000 0.801 129 E CB 0.072 29.783 29.700 0.018 0.000 0.750 129 E HN 0.242 nan 8.360 nan 0.000 0.452 130 K N -0.088 120.235 120.400 -0.128 0.000 2.057 130 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 130 K C 2.244 178.759 176.600 -0.141 0.000 1.049 130 K CA 1.481 57.558 56.287 -0.349 0.000 0.931 130 K CB -0.222 31.736 32.500 -0.904 0.000 0.714 130 K HN 0.223 nan 8.250 nan 0.000 0.440 131 I N 1.043 121.615 120.570 0.003 0.000 2.226 131 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 131 I C 2.581 178.540 176.117 -0.263 0.000 1.100 131 I CA 1.240 62.496 61.300 -0.074 0.000 1.374 131 I CB -0.218 37.526 38.000 -0.427 0.000 1.057 131 I HN 0.270 nan 8.210 nan 0.000 0.413 132 E N 0.519 120.575 120.200 -0.240 0.000 2.058 132 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 132 E C 2.260 178.818 176.600 -0.069 0.000 0.997 132 E CA 1.260 57.575 56.400 -0.142 0.000 0.801 132 E CB 0.111 29.912 29.700 0.167 0.000 0.746 132 E HN 0.407 nan 8.360 nan 0.000 0.450 133 Q N -0.249 119.541 119.800 -0.017 0.000 2.124 133 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 133 Q C 2.042 178.054 176.000 0.020 0.000 0.977 133 Q CA 1.087 56.886 55.803 -0.006 0.000 0.850 133 Q CB -0.548 28.183 28.738 -0.013 0.000 0.901 133 Q HN 0.359 nan 8.270 nan 0.000 0.429 134 F N 1.232 121.140 119.950 -0.071 0.000 2.134 134 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 134 F C 1.934 177.640 175.800 -0.155 0.000 1.097 134 F CA 1.129 59.100 58.000 -0.048 0.000 1.264 134 F CB -0.302 38.738 39.000 0.067 0.000 1.001 134 F HN -0.031 nan 8.300 nan 0.000 0.479 135 L N -0.200 120.811 121.223 -0.354 0.000 2.141 135 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 135 L C 2.498 179.172 176.870 -0.326 0.000 1.094 135 L CA 1.049 55.593 54.840 -0.494 0.000 0.763 135 L CB -0.615 41.244 42.059 -0.333 0.000 0.908 135 L HN 0.221 nan 8.230 nan 0.000 0.437 136 I N -0.091 120.359 120.570 -0.201 0.000 2.179 136 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 136 I C 2.368 178.401 176.117 -0.140 0.000 1.088 136 I CA 1.516 62.742 61.300 -0.123 0.000 1.357 136 I CB -0.153 37.808 38.000 -0.065 0.000 1.051 136 I HN 0.186 nan 8.210 nan 0.000 0.409 137 K N 0.495 120.794 120.400 -0.169 0.000 2.366 137 K HA 0.125 4.445 4.320 -0.000 0.000 0.198 137 K C 0.668 177.146 176.600 -0.203 0.000 1.044 137 K CA 0.317 56.519 56.287 -0.141 0.000 0.973 137 K CB 0.181 32.631 32.500 -0.084 0.000 0.767 137 K HN 0.262 nan 8.250 nan 0.000 0.475 138 A N 0.000 122.594 122.820 -0.376 0.000 2.254 138 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 138 A CA 0.000 51.804 52.037 -0.389 0.000 0.836 138 A CB 0.000 18.456 19.000 -0.907 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486