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 3bdb_1_C DATA FIRST_RESID 3 DATA SEQUENCE IKELHVKTVK RGENVTMEcS MSKVTNKNNL AWYRQSFGKV PQYFVRYYSS DATA SEQUENCE NSGYKFAEGF KDSRFSMTVN DQKFDLNIIG AREDDGGEYF cGEVEGIIIK DATA SEQUENCE FTSGTRLQFE GSNEGSKSSD GEGSSC 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 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.137 176.117 0.034 0.000 1.063 3 I CA 0.000 61.315 61.300 0.024 0.000 1.566 3 I CB 0.000 38.011 38.000 0.018 0.000 1.214 4 K N 4.817 125.243 120.400 0.043 0.000 2.414 4 K HA 0.328 4.650 4.320 0.003 0.000 0.272 4 K C -0.480 176.162 176.600 0.070 0.000 0.993 4 K CA 0.209 56.532 56.287 0.059 0.000 0.964 4 K CB 0.524 33.066 32.500 0.070 0.000 0.925 4 K HN 0.537 nan 8.250 nan 0.000 0.487 5 E N 3.094 123.343 120.200 0.082 0.000 2.166 5 E HA 0.135 4.487 4.350 0.003 0.000 0.275 5 E C -0.526 176.150 176.600 0.127 0.000 0.941 5 E CA -0.990 55.464 56.400 0.091 0.000 0.784 5 E CB 1.307 31.055 29.700 0.080 0.000 1.115 5 E HN 0.357 nan 8.360 nan 0.000 0.399 6 L N 2.341 123.648 121.223 0.141 0.000 2.499 6 L HA -0.066 4.276 4.340 0.003 0.000 0.281 6 L C 0.324 177.308 176.870 0.189 0.000 1.234 6 L CA 0.747 55.698 54.840 0.186 0.000 0.839 6 L CB -0.092 42.080 42.059 0.188 0.000 1.104 6 L HN 0.473 nan 8.230 nan 0.000 0.500 7 H N 2.165 121.308 119.070 0.122 0.000 2.597 7 H HA 0.523 5.081 4.556 0.003 0.000 0.303 7 H C -1.064 174.315 175.328 0.085 0.000 1.057 7 H CA -0.814 55.291 56.048 0.094 0.000 1.261 7 H CB 0.639 30.457 29.762 0.093 0.000 1.397 7 H HN 0.302 nan 8.280 nan 0.000 0.461 8 V N 5.306 125.017 119.914 -0.339 0.000 2.465 8 V HA 0.293 4.415 4.120 0.003 0.000 0.279 8 V C 0.105 176.019 176.094 -0.299 0.000 1.045 8 V CA -0.742 61.438 62.300 -0.200 0.000 0.938 8 V CB 1.035 32.801 31.823 -0.096 0.000 0.986 8 V HN 0.766 nan 8.190 nan 0.000 0.467 9 K N 2.560 122.873 120.400 -0.145 0.000 2.668 9 K HA 0.507 4.829 4.320 0.003 0.000 0.246 9 K C -0.627 175.932 176.600 -0.068 0.000 0.976 9 K CA -0.205 56.008 56.287 -0.123 0.000 0.902 9 K CB 1.487 33.957 32.500 -0.049 0.000 1.172 9 K HN 0.831 nan 8.250 nan 0.000 0.452 10 T N 1.943 116.459 114.554 -0.062 0.000 2.928 10 T HA 0.561 4.913 4.350 0.003 0.000 0.284 10 T C -1.022 173.627 174.700 -0.085 0.000 1.008 10 T CA -0.623 61.452 62.100 -0.043 0.000 1.057 10 T CB 1.592 70.447 68.868 -0.021 0.000 1.018 10 T HN 0.401 nan 8.240 nan 0.000 0.493 11 V N 1.390 121.221 119.914 -0.139 0.000 3.232 11 V HA 0.739 4.861 4.120 0.003 0.000 0.303 11 V C -2.003 173.930 176.094 -0.269 0.000 1.311 11 V CA -0.915 61.252 62.300 -0.222 0.000 1.061 11 V CB 2.503 34.116 31.823 -0.349 0.000 1.085 11 V HN 0.829 nan 8.190 nan 0.000 0.447 12 K N 1.521 121.772 120.400 -0.248 0.000 2.375 12 K HA 0.696 5.018 4.320 0.003 0.000 0.249 12 K C -1.090 175.440 176.600 -0.116 0.000 0.942 12 K CA -0.983 55.232 56.287 -0.119 0.000 0.806 12 K CB 1.867 34.328 32.500 -0.064 0.000 1.227 12 K HN 0.653 nan 8.250 nan 0.000 0.430 13 R N 0.375 120.899 120.500 0.041 0.000 2.504 13 R HA 0.088 4.430 4.340 0.003 0.000 0.291 13 R C 1.056 177.359 176.300 0.005 0.000 0.974 13 R CA 1.788 57.940 56.100 0.087 0.000 1.077 13 R CB -0.277 30.106 30.300 0.138 0.000 0.926 13 R HN 0.966 nan 8.270 nan 0.000 0.407 14 G N 1.566 110.356 108.800 -0.017 0.000 2.232 14 G HA2 -0.299 3.663 3.960 0.003 0.000 0.226 14 G HA3 -0.299 3.663 3.960 0.003 0.000 0.226 14 G C 0.163 175.018 174.900 -0.074 0.000 0.996 14 G CA 0.031 45.110 45.100 -0.035 0.000 0.626 14 G HN 0.609 nan 8.290 nan 0.000 0.509 15 E N 1.328 121.461 120.200 -0.112 0.000 2.442 15 E HA 0.266 4.618 4.350 0.003 0.000 0.262 15 E C -0.049 176.459 176.600 -0.153 0.000 1.004 15 E CA -0.176 56.143 56.400 -0.136 0.000 0.928 15 E CB 0.214 29.808 29.700 -0.175 0.000 0.937 15 E HN 0.378 nan 8.360 nan 0.000 0.446 16 N N 2.795 121.414 118.700 -0.136 0.000 2.455 16 N HA 0.239 4.981 4.740 0.003 0.000 0.280 16 N C -0.765 174.644 175.510 -0.169 0.000 1.055 16 N CA -0.445 52.512 53.050 -0.155 0.000 0.961 16 N CB 1.685 40.099 38.487 -0.123 0.000 1.121 16 N HN 0.313 nan 8.380 nan 0.000 0.476 17 V N -0.361 119.426 119.914 -0.213 0.000 2.715 17 V HA 0.801 4.923 4.120 0.003 0.000 0.310 17 V C -0.462 175.495 176.094 -0.227 0.000 1.054 17 V CA -0.363 61.809 62.300 -0.213 0.000 0.928 17 V CB 1.992 33.662 31.823 -0.255 0.000 1.007 17 V HN 0.586 nan 8.190 nan 0.000 0.437 18 T N 6.866 121.306 114.554 -0.190 0.000 2.881 18 T HA 0.600 4.953 4.350 0.003 0.000 0.291 18 T C -0.403 174.186 174.700 -0.184 0.000 0.990 18 T CA -0.351 61.627 62.100 -0.203 0.000 0.976 18 T CB 1.231 70.014 68.868 -0.142 0.000 0.970 18 T HN 0.808 nan 8.240 nan 0.000 0.438 19 M N 2.260 121.695 119.600 -0.274 0.000 2.478 19 M HA 0.514 4.996 4.480 0.003 0.000 0.327 19 M C 0.090 176.386 176.300 -0.008 0.000 1.187 19 M CA -0.794 54.399 55.300 -0.178 0.000 1.022 19 M CB 1.492 33.857 32.600 -0.393 0.000 1.629 19 M HN 0.393 nan 8.290 nan 0.000 0.461 20 E N 0.810 121.151 120.200 0.234 0.000 2.212 20 E HA 0.573 4.925 4.350 0.003 0.000 0.268 20 E C -1.678 175.183 176.600 0.435 0.000 0.902 20 E CA -0.556 55.995 56.400 0.251 0.000 0.779 20 E CB 2.855 32.609 29.700 0.090 0.000 1.172 20 E HN 0.748 nan 8.360 nan 0.000 0.409 21 c N 1.735 120.571 118.600 0.393 0.000 2.985 21 c HA 0.485 5.057 4.570 0.003 0.000 0.332 21 c C -0.794 173.425 174.090 0.215 0.000 1.164 21 c CA -0.428 56.053 56.329 0.253 0.000 1.347 21 c CB 1.500 44.134 42.510 0.207 0.000 1.764 21 c HN 0.711 nan 8.230 nan 0.000 0.489 22 S N 6.174 121.941 115.700 0.111 0.000 2.474 22 S HA 0.390 4.862 4.470 0.003 0.000 0.321 22 S C 1.077 175.691 174.600 0.024 0.000 1.080 22 S CA -0.656 57.588 58.200 0.074 0.000 1.106 22 S CB 0.796 64.023 63.200 0.044 0.000 0.984 22 S HN 0.769 nan 8.310 nan 0.000 0.464 23 M N 2.749 122.357 119.600 0.014 0.000 2.358 23 M HA -0.017 4.465 4.480 0.003 0.000 0.264 23 M C 0.905 177.166 176.300 -0.065 0.000 1.064 23 M CA 0.574 55.834 55.300 -0.068 0.000 1.093 23 M CB -1.464 31.090 32.600 -0.076 0.000 1.401 23 M HN 0.598 nan 8.290 nan 0.000 0.440 24 S N 2.246 117.929 115.700 -0.029 0.000 3.106 24 S HA -0.052 4.420 4.470 0.003 0.000 0.363 24 S C 0.916 175.492 174.600 -0.039 0.000 1.191 24 S CA 0.540 58.723 58.200 -0.027 0.000 1.191 24 S CB -0.200 62.995 63.200 -0.009 0.000 0.884 24 S HN 0.400 nan 8.310 nan 0.000 0.526 25 K N -0.689 119.681 120.400 -0.050 0.000 3.533 25 K HA -0.137 4.185 4.320 0.003 0.000 0.289 25 K C -0.214 176.341 176.600 -0.075 0.000 1.317 25 K CA 0.423 56.679 56.287 -0.052 0.000 0.967 25 K CB -1.758 30.719 32.500 -0.037 0.000 1.323 25 K HN 0.451 nan 8.250 nan 0.000 0.477 26 V N 2.237 122.090 119.914 -0.101 0.000 2.583 26 V HA -0.139 3.983 4.120 0.003 0.000 0.302 26 V C 1.605 177.622 176.094 -0.128 0.000 1.033 26 V CA 1.653 63.866 62.300 -0.145 0.000 1.194 26 V CB 1.016 32.708 31.823 -0.217 0.000 0.879 26 V HN 0.334 nan 8.190 nan 0.000 0.482 27 T N 3.328 117.812 114.554 -0.118 0.000 3.045 27 T HA 0.069 4.421 4.350 0.003 0.000 0.239 27 T C 0.819 175.461 174.700 -0.096 0.000 1.008 27 T CA 0.210 62.255 62.100 -0.092 0.000 1.143 27 T CB 0.047 68.871 68.868 -0.073 0.000 0.894 27 T HN 0.539 nan 8.240 nan 0.000 0.451 28 N N 1.269 119.905 118.700 -0.106 0.000 2.483 28 N HA 0.275 5.017 4.740 0.003 0.000 0.267 28 N C 0.290 175.720 175.510 -0.133 0.000 0.998 28 N CA -0.236 52.756 53.050 -0.098 0.000 0.918 28 N CB 1.403 39.853 38.487 -0.062 0.000 1.215 28 N HN 0.065 nan 8.380 nan 0.000 0.500 29 K N 1.973 122.270 120.400 -0.172 0.000 2.360 29 K HA -0.043 4.279 4.320 0.003 0.000 0.201 29 K C 0.404 176.954 176.600 -0.084 0.000 1.046 29 K CA 1.166 57.228 56.287 -0.375 0.000 0.945 29 K CB 0.215 32.279 32.500 -0.727 0.000 0.750 29 K HN 0.523 nan 8.250 nan 0.000 0.464 30 N N 0.222 118.967 118.700 0.074 0.000 2.373 30 N HA -0.004 4.738 4.740 0.003 0.000 0.181 30 N C 0.417 175.974 175.510 0.078 0.000 1.082 30 N CA 0.282 53.445 53.050 0.188 0.000 0.885 30 N CB 0.256 38.806 38.487 0.105 0.000 0.977 30 N HN 0.179 nan 8.380 nan 0.000 0.462 31 N N 0.422 119.122 118.700 -0.001 0.000 2.362 31 N HA 0.060 4.802 4.740 0.003 0.000 0.211 31 N C -0.836 174.650 175.510 -0.041 0.000 1.170 31 N CA -0.124 52.911 53.050 -0.025 0.000 0.828 31 N CB 0.383 38.841 38.487 -0.048 0.000 1.034 31 N HN 0.097 nan 8.380 nan 0.000 0.475 32 L N 1.164 122.353 121.223 -0.058 0.000 2.309 32 L HA 0.664 5.006 4.340 0.003 0.000 0.282 32 L C -0.708 176.196 176.870 0.057 0.000 1.036 32 L CA -0.451 54.312 54.840 -0.127 0.000 0.806 32 L CB 1.388 43.172 42.059 -0.458 0.000 1.220 32 L HN -0.052 nan 8.230 nan 0.000 0.429 33 A N 3.453 126.392 122.820 0.199 0.000 2.577 33 A HA 0.500 4.822 4.320 0.003 0.000 0.297 33 A C -2.006 175.783 177.584 0.342 0.000 1.060 33 A CA -0.669 51.584 52.037 0.360 0.000 0.697 33 A CB 0.243 19.349 19.000 0.176 0.000 1.281 33 A HN 0.626 nan 8.150 nan 0.000 0.402 34 W N 0.626 122.117 121.300 0.319 0.000 2.202 34 W HA 0.574 5.235 4.660 0.003 0.000 0.332 34 W C -0.571 176.026 176.519 0.130 0.000 1.263 34 W CA 0.913 58.433 57.345 0.291 0.000 1.223 34 W CB 0.625 30.195 29.460 0.184 0.000 1.128 34 W HN 0.580 nan 8.180 nan 0.000 0.573 35 Y N 1.884 122.559 120.300 0.624 0.000 2.409 35 Y HA 0.405 4.958 4.550 0.004 0.000 0.343 35 Y C 0.268 176.274 175.900 0.177 0.000 0.973 35 Y CA -1.569 56.801 58.100 0.450 0.000 1.064 35 Y CB 1.473 40.245 38.460 0.520 0.000 1.207 35 Y HN 0.245 nan 8.280 nan 0.000 0.452 36 R N 2.786 123.323 120.500 0.061 0.000 2.368 36 R HA 0.377 4.719 4.340 0.003 0.000 0.302 36 R C -1.084 174.996 176.300 -0.365 0.000 1.002 36 R CA -0.533 55.263 56.100 -0.508 0.000 0.929 36 R CB 1.126 30.823 30.300 -1.004 0.000 1.073 36 R HN 0.859 nan 8.270 nan 0.000 0.464 37 Q N 3.229 122.702 119.800 -0.545 0.000 2.337 37 Q HA 0.239 4.581 4.340 0.003 0.000 0.264 37 Q C -0.957 174.765 176.000 -0.464 0.000 1.007 37 Q CA -0.504 55.103 55.803 -0.325 0.000 0.727 37 Q CB 1.658 30.346 28.738 -0.084 0.000 1.256 37 Q HN 0.784 nan 8.270 nan 0.000 0.467 38 S N 2.069 117.548 115.700 -0.368 0.000 2.680 38 S HA 0.180 4.652 4.470 0.003 0.000 0.249 38 S C -0.227 174.252 174.600 -0.202 0.000 1.358 38 S CA 0.040 58.040 58.200 -0.334 0.000 0.963 38 S CB 0.181 63.279 63.200 -0.170 0.000 0.984 38 S HN 0.521 nan 8.310 nan 0.000 0.584 39 F N 1.561 121.483 119.950 -0.047 0.000 2.291 39 F HA 0.527 5.056 4.527 0.003 0.000 0.368 39 F C 1.135 176.925 175.800 -0.016 0.000 1.085 39 F CA -0.493 57.492 58.000 -0.024 0.000 1.165 39 F CB 0.059 39.048 39.000 -0.019 0.000 1.429 39 F HN 0.773 nan 8.300 nan 0.000 0.503 40 G N 1.977 110.901 108.800 0.206 0.000 2.145 40 G HA2 -0.164 3.798 3.960 0.003 0.000 0.176 40 G HA3 -0.164 3.798 3.960 0.003 0.000 0.176 40 G C 0.145 175.083 174.900 0.063 0.000 1.013 40 G CA -0.523 44.639 45.100 0.105 0.000 0.689 40 G HN 0.361 nan 8.290 nan 0.000 0.506 41 K N -1.197 119.234 120.400 0.050 0.000 2.213 41 K HA 0.789 5.111 4.320 0.003 0.000 0.254 41 K C -0.586 176.032 176.600 0.031 0.000 1.062 41 K CA -0.820 55.483 56.287 0.027 0.000 0.884 41 K CB 1.864 34.363 32.500 -0.001 0.000 1.437 41 K HN 0.251 nan 8.250 nan 0.000 0.464 42 V N 2.821 122.754 119.914 0.032 0.000 2.483 42 V HA 0.328 4.450 4.120 0.003 0.000 0.295 42 V C -2.356 173.775 176.094 0.062 0.000 1.035 42 V CA -2.424 59.904 62.300 0.047 0.000 0.896 42 V CB 1.955 33.806 31.823 0.047 0.000 0.986 42 V HN 0.479 nan 8.190 nan 0.000 0.447 43 P HA 0.193 nan 4.420 nan 0.000 0.268 43 P C -1.091 176.333 177.300 0.207 0.000 1.204 43 P CA -0.016 63.174 63.100 0.150 0.000 0.768 43 P CB 0.352 32.175 31.700 0.204 0.000 0.842 44 Q N 1.929 121.860 119.800 0.218 0.000 2.306 44 Q HA 0.253 4.596 4.340 0.003 0.000 0.265 44 Q C -0.556 175.709 176.000 0.442 0.000 1.022 44 Q CA -0.921 55.053 55.803 0.283 0.000 0.853 44 Q CB 1.237 30.063 28.738 0.146 0.000 1.327 44 Q HN 0.455 nan 8.270 nan 0.000 0.449 45 Y N 1.621 122.133 120.300 0.354 0.000 2.712 45 Y HA -0.044 4.508 4.550 0.003 0.000 0.333 45 Y C -0.141 175.802 175.900 0.073 0.000 1.225 45 Y CA 0.508 58.578 58.100 -0.051 0.000 1.499 45 Y CB 0.238 38.654 38.460 -0.074 0.000 1.288 45 Y HN 0.678 nan 8.280 nan 0.000 0.575 46 F N 5.261 124.705 119.950 -0.844 0.000 2.754 46 F HA 0.455 4.984 4.527 0.004 0.000 0.316 46 F C -1.174 174.244 175.800 -0.636 0.000 0.959 46 F CA 0.461 58.069 58.000 -0.654 0.000 1.148 46 F CB 0.439 39.231 39.000 -0.346 0.000 0.951 46 F HN 0.434 nan 8.300 nan 0.000 0.625 47 V N 2.256 121.784 119.914 -0.643 0.000 3.036 47 V HA 0.461 4.583 4.120 0.003 0.000 0.280 47 V C -1.822 174.321 176.094 0.082 0.000 1.497 47 V CA -0.596 61.398 62.300 -0.510 0.000 0.982 47 V CB 2.088 33.268 31.823 -1.071 0.000 1.171 47 V HN 0.393 nan 8.190 nan 0.000 0.444 48 R N 4.670 125.313 120.500 0.240 0.000 2.744 48 R HA 0.588 4.930 4.340 0.003 0.000 0.279 48 R C -1.050 175.514 176.300 0.441 0.000 0.977 48 R CA -0.791 55.561 56.100 0.421 0.000 0.906 48 R CB 1.668 32.168 30.300 0.333 0.000 1.197 48 R HN 0.784 nan 8.270 nan 0.000 0.463 49 Y N 2.127 122.621 120.300 0.323 0.000 2.805 49 Y HA 0.010 4.562 4.550 0.004 0.000 0.337 49 Y C -1.209 174.847 175.900 0.260 0.000 1.252 49 Y CA 0.514 58.741 58.100 0.213 0.000 1.515 49 Y CB 0.452 38.806 38.460 -0.175 0.000 1.305 49 Y HN 0.649 nan 8.280 nan 0.000 0.600 50 Y N 4.735 124.625 120.300 -0.683 0.000 2.315 50 Y HA 0.236 4.788 4.550 0.003 0.000 0.324 50 Y C -0.223 175.242 175.900 -0.725 0.000 1.062 50 Y CA -1.232 56.526 58.100 -0.570 0.000 1.159 50 Y CB 1.375 39.686 38.460 -0.247 0.000 1.145 50 Y HN 0.627 nan 8.280 nan 0.000 0.442 51 S N 4.286 119.401 115.700 -0.974 0.000 2.945 51 S HA 0.276 4.748 4.470 0.003 0.000 0.344 51 S C -0.058 174.236 174.600 -0.510 0.000 1.066 51 S CA 1.206 59.038 58.200 -0.614 0.000 1.721 51 S CB -0.987 61.965 63.200 -0.413 0.000 1.330 51 S HN 0.757 nan 8.310 nan 0.000 0.623 52 S N 2.853 118.380 115.700 -0.288 0.000 2.663 52 S HA 0.287 4.759 4.470 0.003 0.000 0.264 52 S C 0.455 175.027 174.600 -0.048 0.000 1.112 52 S CA -0.788 57.317 58.200 -0.160 0.000 0.823 52 S CB -0.032 63.089 63.200 -0.131 0.000 1.111 52 S HN 0.438 nan 8.310 nan 0.000 0.476 53 N N 1.057 119.748 118.700 -0.015 0.000 2.080 53 N HA -0.060 4.682 4.740 0.003 0.000 0.189 53 N C 1.899 177.445 175.510 0.060 0.000 1.036 53 N CA 1.681 54.745 53.050 0.023 0.000 0.846 53 N CB -0.187 38.311 38.487 0.018 0.000 1.015 53 N HN 0.713 nan 8.380 nan 0.000 0.423 54 S N -1.200 114.520 115.700 0.034 0.000 2.446 54 S HA 0.223 4.695 4.470 0.003 0.000 0.225 54 S C 1.581 176.301 174.600 0.200 0.000 1.016 54 S CA 0.569 58.819 58.200 0.083 0.000 0.943 54 S CB 0.354 63.520 63.200 -0.057 0.000 0.786 54 S HN 0.474 nan 8.310 nan 0.000 0.508 55 G N 0.351 109.198 108.800 0.077 0.000 2.154 55 G HA2 -0.098 3.864 3.960 0.003 0.000 0.186 55 G HA3 -0.098 3.864 3.960 0.003 0.000 0.186 55 G C -0.230 174.843 174.900 0.289 0.000 1.000 55 G CA -0.056 45.163 45.100 0.199 0.000 0.664 55 G HN 1.295 nan 8.290 nan 0.000 0.513 56 Y N -1.984 118.391 120.300 0.126 0.000 2.465 56 Y HA 0.751 5.303 4.550 0.004 0.000 0.323 56 Y C -0.955 174.905 175.900 -0.065 0.000 1.191 56 Y CA -1.460 56.686 58.100 0.077 0.000 1.082 56 Y CB 0.805 39.274 38.460 0.015 0.000 1.334 56 Y HN 0.221 nan 8.280 nan 0.000 0.449 57 K N 3.945 124.300 120.400 -0.074 0.000 2.345 57 K HA 0.607 4.929 4.320 0.003 0.000 0.255 57 K C -1.671 174.834 176.600 -0.159 0.000 0.934 57 K CA -0.570 55.582 56.287 -0.225 0.000 0.801 57 K CB 1.115 33.315 32.500 -0.500 0.000 1.137 57 K HN 0.611 nan 8.250 nan 0.000 0.424 58 F N 1.895 121.842 119.950 -0.005 0.000 2.403 58 F HA 0.339 4.868 4.527 0.003 0.000 0.320 58 F C 0.945 176.673 175.800 -0.121 0.000 1.176 58 F CA 0.006 57.922 58.000 -0.141 0.000 1.206 58 F CB 0.934 39.895 39.000 -0.065 0.000 1.235 58 F HN 0.609 nan 8.300 nan 0.000 0.565 59 A N 1.351 124.104 122.820 -0.112 0.000 2.371 59 A HA 0.183 4.505 4.320 0.003 0.000 0.257 59 A C 1.274 178.933 177.584 0.124 0.000 1.089 59 A CA -0.394 51.586 52.037 -0.096 0.000 0.794 59 A CB 0.158 18.724 19.000 -0.724 0.000 1.029 59 A HN 0.938 nan 8.150 nan 0.000 0.488 60 E N 1.755 122.051 120.200 0.159 0.000 2.209 60 E HA -0.186 4.166 4.350 0.003 0.000 0.196 60 E C 2.044 178.712 176.600 0.114 0.000 0.993 60 E CA 1.129 57.602 56.400 0.120 0.000 0.819 60 E CB -0.244 29.516 29.700 0.100 0.000 0.745 60 E HN 0.985 nan 8.360 nan 0.000 0.477 61 G N 1.003 109.884 108.800 0.135 0.000 2.656 61 G HA2 -0.298 3.664 3.960 0.003 0.000 0.223 61 G HA3 -0.298 3.664 3.960 0.003 0.000 0.223 61 G C 0.509 175.488 174.900 0.132 0.000 1.130 61 G CA 0.768 45.951 45.100 0.138 0.000 0.758 61 G HN 0.292 nan 8.290 nan 0.000 0.608 62 F N 2.351 122.293 119.950 -0.013 0.000 2.293 62 F HA 0.424 4.953 4.527 0.004 0.000 0.370 62 F C 0.440 176.180 175.800 -0.099 0.000 1.090 62 F CA -1.516 56.454 58.000 -0.050 0.000 1.133 62 F CB 0.705 39.669 39.000 -0.060 0.000 1.360 62 F HN -0.029 nan 8.300 nan 0.000 0.489 63 K N 4.054 124.043 120.400 -0.686 0.000 2.268 63 K HA 0.407 4.729 4.320 0.003 0.000 0.276 63 K C -1.600 174.394 176.600 -1.009 0.000 1.080 63 K CA -0.402 55.506 56.287 -0.632 0.000 0.910 63 K CB 1.389 33.704 32.500 -0.308 0.000 1.163 63 K HN 0.494 nan 8.250 nan 0.000 0.465 64 D N 2.560 122.323 120.400 -1.063 0.000 2.688 64 D HA 0.073 4.715 4.640 0.003 0.000 0.210 64 D C 0.067 176.316 176.300 -0.085 0.000 1.333 64 D CA -0.404 53.313 54.000 -0.472 0.000 0.920 64 D CB 1.776 42.381 40.800 -0.326 0.000 1.554 64 D HN 0.397 nan 8.370 nan 0.000 0.579 65 S N 2.801 118.473 115.700 -0.047 0.000 2.406 65 S HA -0.093 4.379 4.470 0.003 0.000 0.228 65 S C 1.826 176.461 174.600 0.059 0.000 1.020 65 S CA 0.458 58.658 58.200 -0.000 0.000 0.965 65 S CB 0.013 63.207 63.200 -0.009 0.000 0.798 65 S HN 0.518 nan 8.310 nan 0.000 0.488 66 R N 0.302 120.844 120.500 0.070 0.000 2.178 66 R HA -0.103 4.239 4.340 0.003 0.000 0.257 66 R C 0.114 176.385 176.300 -0.049 0.000 1.163 66 R CA 1.181 57.276 56.100 -0.008 0.000 0.981 66 R CB -0.446 29.819 30.300 -0.058 0.000 0.878 66 R HN 0.343 nan 8.270 nan 0.000 0.454 67 F N -0.380 119.565 119.950 -0.007 0.000 2.378 67 F HA 0.183 4.712 4.527 0.003 0.000 0.319 67 F C 0.999 176.842 175.800 0.073 0.000 1.155 67 F CA 0.549 58.545 58.000 -0.007 0.000 1.157 67 F CB 1.354 40.302 39.000 -0.086 0.000 1.252 67 F HN 0.080 nan 8.300 nan 0.000 0.550 68 S N 0.568 116.477 115.700 0.349 0.000 2.636 68 S HA 0.518 4.990 4.470 0.003 0.000 0.277 68 S C -1.392 173.037 174.600 -0.284 0.000 1.154 68 S CA -1.237 57.073 58.200 0.183 0.000 1.069 68 S CB 0.825 64.136 63.200 0.186 0.000 1.226 68 S HN 0.485 nan 8.310 nan 0.000 0.457 69 M N 0.798 120.088 119.600 -0.518 0.000 2.413 69 M HA 0.422 4.904 4.480 0.003 0.000 0.287 69 M C -1.601 174.568 176.300 -0.218 0.000 1.186 69 M CA -0.320 54.634 55.300 -0.577 0.000 0.927 69 M CB 2.785 34.728 32.600 -1.096 0.000 1.715 69 M HN 0.767 nan 8.290 nan 0.000 0.478 70 T N 2.577 117.057 114.554 -0.123 0.000 2.762 70 T HA 0.538 4.890 4.350 0.003 0.000 0.303 70 T C -0.452 174.305 174.700 0.095 0.000 0.977 70 T CA -0.417 61.688 62.100 0.009 0.000 0.961 70 T CB 0.426 69.299 68.868 0.008 0.000 0.944 70 T HN 0.369 nan 8.240 nan 0.000 0.481 71 V N 5.371 125.392 119.914 0.179 0.000 2.483 71 V HA 0.666 4.788 4.120 0.003 0.000 0.297 71 V C -0.396 175.836 176.094 0.230 0.000 1.027 71 V CA -0.936 61.540 62.300 0.294 0.000 0.855 71 V CB 1.399 33.492 31.823 0.452 0.000 0.995 71 V HN 1.069 nan 8.190 nan 0.000 0.424 72 N N 1.625 120.441 118.700 0.194 0.000 3.387 72 N HA 0.279 5.021 4.740 0.003 0.000 0.294 72 N C -0.021 175.541 175.510 0.085 0.000 1.519 72 N CA -0.754 52.376 53.050 0.133 0.000 0.875 72 N CB 0.429 38.976 38.487 0.100 0.000 1.657 72 N HN 0.140 nan 8.380 nan 0.000 0.527 73 D N -0.802 119.631 120.400 0.055 0.000 2.311 73 D HA -0.085 4.557 4.640 0.003 0.000 0.212 73 D C 0.860 177.168 176.300 0.014 0.000 0.972 73 D CA 1.471 55.484 54.000 0.021 0.000 0.887 73 D CB 0.090 40.901 40.800 0.018 0.000 0.915 73 D HN 0.424 nan 8.370 nan 0.000 0.497 74 Q N -0.204 119.617 119.800 0.036 0.000 2.252 74 Q HA 0.155 4.497 4.340 0.003 0.000 0.195 74 Q C 0.459 176.495 176.000 0.059 0.000 0.974 74 Q CA 0.776 56.601 55.803 0.037 0.000 0.846 74 Q CB 0.499 29.261 28.738 0.040 0.000 0.943 74 Q HN 0.036 nan 8.270 nan 0.000 0.516 75 K N -0.265 120.195 120.400 0.100 0.000 2.281 75 K HA 0.376 4.698 4.320 0.003 0.000 0.242 75 K C -1.184 175.580 176.600 0.273 0.000 0.971 75 K CA -0.762 55.616 56.287 0.152 0.000 0.834 75 K CB 1.814 34.385 32.500 0.118 0.000 1.181 75 K HN -0.010 nan 8.250 nan 0.000 0.435 76 F N 2.130 122.149 119.950 0.116 0.000 2.584 76 F HA 0.244 4.773 4.527 0.003 0.000 0.328 76 F C -1.210 174.780 175.800 0.317 0.000 1.407 76 F CA -1.074 57.034 58.000 0.180 0.000 1.145 76 F CB 0.289 39.376 39.000 0.145 0.000 1.440 76 F HN 0.354 nan 8.300 nan 0.000 0.580 77 D N 2.992 123.444 120.400 0.087 0.000 2.225 77 D HA 0.275 4.917 4.640 0.003 0.000 0.248 77 D C -0.013 176.119 176.300 -0.279 0.000 1.096 77 D CA -0.003 53.996 54.000 -0.001 0.000 0.863 77 D CB 2.306 43.101 40.800 -0.009 0.000 1.156 77 D HN 0.354 nan 8.370 nan 0.000 0.450 78 L N 2.916 123.824 121.223 -0.526 0.000 2.380 78 L HA 0.190 4.532 4.340 0.003 0.000 0.273 78 L C 0.206 176.829 176.870 -0.412 0.000 1.138 78 L CA -0.214 54.233 54.840 -0.655 0.000 0.832 78 L CB 0.380 41.795 42.059 -1.072 0.000 1.124 78 L HN 0.266 nan 8.230 nan 0.000 0.454 79 N N 4.691 123.206 118.700 -0.307 0.000 2.335 79 N HA 0.587 5.329 4.740 0.003 0.000 0.304 79 N C -1.155 174.159 175.510 -0.326 0.000 1.135 79 N CA -0.614 52.278 53.050 -0.264 0.000 0.817 79 N CB 2.799 41.178 38.487 -0.181 0.000 1.294 79 N HN 0.216 nan 8.380 nan 0.000 0.497 80 I N 1.620 121.957 120.570 -0.387 0.000 2.534 80 I HA 0.417 4.589 4.170 0.003 0.000 0.288 80 I C -0.170 175.743 176.117 -0.339 0.000 1.077 80 I CA -0.641 60.334 61.300 -0.542 0.000 1.051 80 I CB 1.538 39.164 38.000 -0.624 0.000 1.234 80 I HN 0.409 nan 8.210 nan 0.000 0.425 81 I N 4.714 125.121 120.570 -0.272 0.000 2.306 81 I HA 0.592 4.764 4.170 0.003 0.000 0.288 81 I C 0.636 176.667 176.117 -0.144 0.000 1.036 81 I CA -0.310 60.889 61.300 -0.170 0.000 1.221 81 I CB 1.092 39.023 38.000 -0.114 0.000 1.385 81 I HN 0.844 nan 8.210 nan 0.000 0.472 82 G N 4.487 113.210 108.800 -0.129 0.000 3.043 82 G HA2 0.094 4.056 3.960 0.003 0.000 0.239 82 G HA3 0.094 4.056 3.960 0.003 0.000 0.239 82 G C -0.042 174.828 174.900 -0.050 0.000 1.042 82 G CA -0.366 44.690 45.100 -0.073 0.000 1.189 82 G HN 0.929 nan 8.290 nan 0.000 0.578 83 A N 1.090 123.859 122.820 -0.085 0.000 2.346 83 A HA 0.896 5.218 4.320 0.003 0.000 0.255 83 A C 1.061 178.794 177.584 0.248 0.000 1.113 83 A CA 0.745 52.760 52.037 -0.037 0.000 0.798 83 A CB 0.613 19.417 19.000 -0.326 0.000 1.073 83 A HN 1.688 nan 8.150 nan 0.000 0.502 84 R N -0.090 120.863 120.500 0.755 0.000 2.943 84 R HA 0.002 4.344 4.340 0.003 0.000 0.276 84 R C 0.237 176.536 176.300 -0.000 0.000 1.076 84 R CA -0.041 56.279 56.100 0.366 0.000 0.899 84 R CB 0.264 30.667 30.300 0.171 0.000 1.424 84 R HN 0.930 nan 8.270 nan 0.000 0.344 85 E N 2.278 122.100 120.200 -0.630 0.000 2.331 85 E HA -0.196 4.156 4.350 0.003 0.000 0.199 85 E C 0.614 176.553 176.600 -1.102 0.000 1.008 85 E CA 1.803 56.722 56.400 -2.469 0.000 0.843 85 E CB -0.053 28.756 29.700 -1.484 0.000 0.761 85 E HN 0.695 nan 8.360 nan 0.000 0.507 86 D N 1.739 121.893 120.400 -0.409 0.000 2.379 86 D HA -0.152 4.490 4.640 0.003 0.000 0.243 86 D C -0.408 175.890 176.300 -0.003 0.000 1.088 86 D CA 0.301 54.212 54.000 -0.149 0.000 0.925 86 D CB -0.599 40.161 40.800 -0.066 0.000 0.888 86 D HN 0.156 nan 8.370 nan 0.000 0.529 87 D N 0.674 121.133 120.400 0.099 0.000 3.168 87 D HA 0.277 4.919 4.640 0.003 0.000 0.255 87 D C 0.500 177.073 176.300 0.455 0.000 1.314 87 D CA -0.255 53.947 54.000 0.336 0.000 0.900 87 D CB 0.225 41.270 40.800 0.408 0.000 1.072 87 D HN 0.225 nan 8.370 nan 0.000 0.487 88 G N -0.418 108.487 108.800 0.176 0.000 2.388 88 G HA2 0.645 4.607 3.960 0.003 0.000 0.330 88 G HA3 0.645 4.607 3.960 0.003 0.000 0.330 88 G C 0.063 174.766 174.900 -0.328 0.000 1.142 88 G CA -0.535 44.677 45.100 0.187 0.000 0.908 88 G HN 0.335 nan 8.290 nan 0.000 0.473 89 G N 0.379 108.807 108.800 -0.619 0.000 2.317 89 G HA2 0.498 4.460 3.960 0.003 0.000 0.293 89 G HA3 0.498 4.460 3.960 0.003 0.000 0.293 89 G C -1.380 173.166 174.900 -0.589 0.000 1.287 89 G CA -0.775 43.740 45.100 -0.975 0.000 0.850 89 G HN 0.648 nan 8.290 nan 0.000 0.515 90 E N -1.217 118.611 120.200 -0.619 0.000 2.320 90 E HA 0.677 5.029 4.350 0.003 0.000 0.264 90 E C -1.823 174.236 176.600 -0.901 0.000 0.923 90 E CA -0.738 55.405 56.400 -0.427 0.000 0.796 90 E CB 2.766 32.293 29.700 -0.288 0.000 1.262 90 E HN 0.400 nan 8.360 nan 0.000 0.428 91 Y N 0.203 120.068 120.300 -0.725 0.000 2.401 91 Y HA 0.383 4.934 4.550 0.003 0.000 0.330 91 Y C -1.096 174.610 175.900 -0.324 0.000 1.071 91 Y CA -0.684 57.183 58.100 -0.388 0.000 1.049 91 Y CB 1.138 39.582 38.460 -0.027 0.000 1.239 91 Y HN 0.387 nan 8.280 nan 0.000 0.437 92 F N 1.355 121.607 119.950 0.503 0.000 2.611 92 F HA 0.750 5.279 4.527 0.003 0.000 0.324 92 F C -0.331 175.664 175.800 0.324 0.000 1.061 92 F CA -1.281 56.905 58.000 0.310 0.000 0.954 92 F CB 1.624 40.550 39.000 -0.122 0.000 1.301 92 F HN 0.495 nan 8.300 nan 0.000 0.482 93 c N 1.043 119.778 118.600 0.224 0.000 2.547 93 c HA 0.977 5.549 4.570 0.003 0.000 0.313 93 c C -0.345 173.823 174.090 0.129 0.000 1.191 93 c CA -0.102 56.091 56.329 -0.228 0.000 1.474 93 c CB 0.572 42.189 42.510 -1.487 0.000 2.081 93 c HN 1.153 nan 8.230 nan 0.000 0.476 94 G N 3.429 112.295 108.800 0.108 0.000 2.704 94 G HA2 0.586 4.548 3.960 0.003 0.000 0.293 94 G HA3 0.586 4.548 3.960 0.003 0.000 0.293 94 G C -2.092 172.736 174.900 -0.120 0.000 1.421 94 G CA -0.250 44.759 45.100 -0.152 0.000 0.870 94 G HN 0.988 nan 8.290 nan 0.000 0.492 95 E N 0.518 120.606 120.200 -0.186 0.000 2.183 95 E HA 0.548 4.900 4.350 0.003 0.000 0.271 95 E C -0.943 175.562 176.600 -0.158 0.000 0.919 95 E CA -0.628 55.687 56.400 -0.141 0.000 0.781 95 E CB 2.190 31.807 29.700 -0.139 0.000 1.140 95 E HN 0.195 nan 8.360 nan 0.000 0.402 96 V N 4.588 124.439 119.914 -0.105 0.000 2.432 96 V HA 0.350 4.472 4.120 0.003 0.000 0.275 96 V C -0.132 175.914 176.094 -0.080 0.000 1.043 96 V CA 0.002 62.244 62.300 -0.097 0.000 0.925 96 V CB 1.236 33.027 31.823 -0.054 0.000 0.985 96 V HN 0.707 nan 8.190 nan 0.000 0.466 97 E N 2.995 123.147 120.200 -0.080 0.000 2.506 97 E HA 0.437 4.789 4.350 0.003 0.000 0.308 97 E C 0.283 176.849 176.600 -0.058 0.000 0.931 97 E CA 0.501 56.861 56.400 -0.066 0.000 0.800 97 E CB 1.830 31.486 29.700 -0.073 0.000 1.292 97 E HN 0.850 nan 8.360 nan 0.000 0.401 98 G N 3.838 112.612 108.800 -0.044 0.000 2.557 98 G HA2 -0.313 3.649 3.960 0.003 0.000 0.292 98 G HA3 -0.313 3.649 3.960 0.003 0.000 0.292 98 G C 0.102 174.980 174.900 -0.035 0.000 1.162 98 G CA 0.485 45.562 45.100 -0.037 0.000 0.964 98 G HN 0.886 nan 8.290 nan 0.000 0.541 99 I N -2.483 118.065 120.570 -0.036 0.000 2.787 99 I HA 0.814 4.986 4.170 0.003 0.000 0.275 99 I C -0.361 175.734 176.117 -0.037 0.000 1.371 99 I CA -0.703 60.578 61.300 -0.032 0.000 0.949 99 I CB 0.784 38.772 38.000 -0.022 0.000 1.407 99 I HN 0.741 nan 8.210 nan 0.000 0.557 100 I N 4.908 125.445 120.570 -0.054 0.000 2.691 100 I HA 0.153 4.325 4.170 0.003 0.000 0.293 100 I C -1.773 174.271 176.117 -0.121 0.000 1.667 100 I CA -0.268 60.988 61.300 -0.074 0.000 1.166 100 I CB 1.261 39.225 38.000 -0.060 0.000 1.617 100 I HN 0.461 nan 8.210 nan 0.000 0.455 101 I N 7.296 127.754 120.570 -0.188 0.000 2.436 101 I HA 0.403 4.575 4.170 0.003 0.000 0.289 101 I C -0.604 175.241 176.117 -0.452 0.000 1.010 101 I CA -0.613 60.478 61.300 -0.349 0.000 1.098 101 I CB 1.860 39.556 38.000 -0.507 0.000 1.266 101 I HN 0.502 nan 8.210 nan 0.000 0.434 102 K N 7.960 128.135 120.400 -0.375 0.000 2.356 102 K HA 0.333 4.655 4.320 0.003 0.000 0.243 102 K C -0.893 175.562 176.600 -0.242 0.000 1.072 102 K CA -0.538 55.607 56.287 -0.236 0.000 1.014 102 K CB 0.218 32.645 32.500 -0.123 0.000 1.523 102 K HN 0.228 nan 8.250 nan 0.000 0.455 103 F N 1.682 121.596 119.950 -0.059 0.000 2.572 103 F HA -0.060 4.469 4.527 0.004 0.000 0.370 103 F C 1.855 177.642 175.800 -0.022 0.000 1.103 103 F CA 0.417 58.397 58.000 -0.033 0.000 1.286 103 F CB 0.543 39.519 39.000 -0.039 0.000 1.105 103 F HN 0.542 nan 8.300 nan 0.000 0.583 104 T N -2.484 112.154 114.554 0.140 0.000 3.043 104 T HA 0.387 4.739 4.350 0.003 0.000 0.272 104 T C 0.033 174.783 174.700 0.084 0.000 0.990 104 T CA 0.314 62.455 62.100 0.067 0.000 0.897 104 T CB -0.140 68.731 68.868 0.004 0.000 1.111 104 T HN 0.762 nan 8.240 nan 0.000 0.529 105 S N -1.267 114.507 115.700 0.125 0.000 2.688 105 S HA 0.671 5.143 4.470 0.003 0.000 0.269 105 S C -0.676 174.057 174.600 0.223 0.000 1.060 105 S CA -0.290 58.002 58.200 0.152 0.000 0.844 105 S CB 1.052 64.319 63.200 0.111 0.000 1.095 105 S HN 1.295 nan 8.310 nan 0.000 0.466 106 G N -0.160 108.825 108.800 0.308 0.000 2.441 106 G HA2 0.647 4.609 3.960 0.003 0.000 0.294 106 G HA3 0.647 4.609 3.960 0.003 0.000 0.294 106 G C -1.484 173.639 174.900 0.373 0.000 1.393 106 G CA -0.116 45.243 45.100 0.431 0.000 0.796 106 G HN 1.062 nan 8.290 nan 0.000 0.494 107 T N -0.483 114.274 114.554 0.338 0.000 2.916 107 T HA 0.545 4.897 4.350 0.003 0.000 0.305 107 T C -0.413 174.406 174.700 0.199 0.000 1.119 107 T CA -0.652 61.612 62.100 0.273 0.000 1.008 107 T CB 2.141 71.154 68.868 0.242 0.000 1.129 107 T HN 0.587 nan 8.240 nan 0.000 0.480 108 R N 2.707 123.298 120.500 0.151 0.000 2.937 108 R HA 0.387 4.730 4.340 0.003 0.000 0.264 108 R C -0.510 175.859 176.300 0.115 0.000 1.334 108 R CA -0.669 55.519 56.100 0.145 0.000 1.516 108 R CB -0.395 29.998 30.300 0.155 0.000 1.187 108 R HN 0.384 nan 8.270 nan 0.000 0.609 109 L N 4.496 125.779 121.223 0.100 0.000 2.745 109 L HA -0.070 4.272 4.340 0.003 0.000 0.273 109 L C -0.302 176.689 176.870 0.202 0.000 1.156 109 L CA 1.259 56.144 54.840 0.074 0.000 0.982 109 L CB 0.144 42.205 42.059 0.003 0.000 1.295 109 L HN 0.564 nan 8.230 nan 0.000 0.483 110 Q N 3.905 123.826 119.800 0.202 0.000 2.375 110 Q HA 0.374 4.716 4.340 0.003 0.000 0.271 110 Q C -0.782 175.373 176.000 0.258 0.000 1.074 110 Q CA -0.814 55.186 55.803 0.328 0.000 0.808 110 Q CB 1.349 30.250 28.738 0.272 0.000 1.327 110 Q HN 0.396 nan 8.270 nan 0.000 0.441 111 F N 1.200 121.204 119.950 0.091 0.000 2.373 111 F HA 0.112 4.641 4.527 0.003 0.000 0.302 111 F C 1.006 176.822 175.800 0.027 0.000 1.247 111 F CA -0.264 57.764 58.000 0.047 0.000 1.169 111 F CB 0.594 39.623 39.000 0.049 0.000 1.309 111 F HN 0.606 nan 8.300 nan 0.000 0.537 112 E N 0.414 120.701 120.200 0.145 0.000 2.864 112 E HA -0.123 4.229 4.350 0.003 0.000 0.285 112 E C 0.482 177.146 176.600 0.106 0.000 0.965 112 E CA 0.385 56.843 56.400 0.097 0.000 0.985 112 E CB 0.097 29.858 29.700 0.102 0.000 1.000 112 E HN 0.721 nan 8.360 nan 0.000 0.475 113 G N 1.715 110.550 108.800 0.058 0.000 2.529 113 G HA2 0.120 4.082 3.960 0.003 0.000 0.234 113 G HA3 0.120 4.082 3.960 0.003 0.000 0.234 113 G C -0.379 174.545 174.900 0.040 0.000 1.527 113 G CA -0.290 44.837 45.100 0.044 0.000 1.062 113 G HN 0.476 nan 8.290 nan 0.000 0.558 114 S N -0.318 115.395 115.700 0.022 0.000 2.651 114 S HA 0.556 5.028 4.470 0.003 0.000 0.291 114 S C -0.454 174.153 174.600 0.012 0.000 1.141 114 S CA -0.596 57.614 58.200 0.016 0.000 1.027 114 S CB 1.426 64.630 63.200 0.007 0.000 1.043 114 S HN 0.613 nan 8.310 nan 0.000 0.530 115 N N 0.977 119.683 118.700 0.010 0.000 3.226 115 N HA -0.080 4.662 4.740 0.003 0.000 0.262 115 N C -1.206 174.312 175.510 0.014 0.000 1.083 115 N CA 0.293 53.348 53.050 0.010 0.000 0.671 115 N CB -0.661 37.831 38.487 0.008 0.000 1.091 115 N HN 0.617 nan 8.380 nan 0.000 0.582 116 E N -0.506 119.702 120.200 0.013 0.000 2.440 116 E HA 0.645 4.997 4.350 0.003 0.000 0.263 116 E C 0.631 177.236 176.600 0.009 0.000 0.938 116 E CA -0.512 55.896 56.400 0.013 0.000 0.831 116 E CB 0.414 30.126 29.700 0.019 0.000 1.456 116 E HN 0.287 nan 8.360 nan 0.000 0.427 117 G N 1.148 109.953 108.800 0.008 0.000 2.178 117 G HA2 0.089 4.051 3.960 0.003 0.000 0.276 117 G HA3 0.089 4.051 3.960 0.003 0.000 0.276 117 G C 0.669 175.572 174.900 0.005 0.000 1.038 117 G CA 1.006 46.109 45.100 0.006 0.000 1.177 117 G HN 0.231 nan 8.290 nan 0.000 0.396 118 S N 2.352 118.054 115.700 0.004 0.000 2.305 118 S HA 0.219 4.691 4.470 0.003 0.000 0.239 118 S C 1.351 175.952 174.600 0.002 0.000 1.259 118 S CA 0.894 59.096 58.200 0.003 0.000 0.998 118 S CB 0.144 63.345 63.200 0.002 0.000 0.967 118 S HN 1.159 nan 8.310 nan 0.000 0.469 119 K N -0.715 119.686 120.400 0.001 0.000 3.129 119 K HA -0.150 4.172 4.320 0.003 0.000 0.273 119 K C 0.315 176.915 176.600 0.001 0.000 1.123 119 K CA 0.853 57.140 56.287 0.001 0.000 0.800 119 K CB -1.911 30.590 32.500 0.001 0.000 1.238 119 K HN 0.445 nan 8.250 nan 0.000 0.492 120 S N -0.835 114.866 115.700 0.001 0.000 2.720 120 S HA 0.154 4.626 4.470 0.003 0.000 0.161 120 S C 0.273 174.873 174.600 -0.000 0.000 0.936 120 S CA 0.092 58.292 58.200 0.001 0.000 1.419 120 S CB 0.574 63.775 63.200 0.002 0.000 0.608 120 S HN 0.266 nan 8.310 nan 0.000 0.465 121 S N 1.838 117.537 115.700 -0.001 0.000 2.542 121 S HA 0.421 4.893 4.470 0.003 0.000 0.245 121 S C -1.954 172.645 174.600 -0.002 0.000 1.325 121 S CA -0.394 57.805 58.200 -0.002 0.000 1.176 121 S CB -0.752 62.446 63.200 -0.003 0.000 1.045 121 S HN 0.421 nan 8.310 nan 0.000 0.481 122 D N 2.384 122.783 120.400 -0.002 0.000 4.844 122 D HA -0.130 4.512 4.640 0.003 0.000 0.239 122 D C 1.200 177.499 176.300 -0.001 0.000 1.115 122 D CA 1.427 55.426 54.000 -0.002 0.000 1.241 122 D CB -1.026 39.773 40.800 -0.003 0.000 0.748 122 D HN 0.864 nan 8.370 nan 0.000 0.368 123 G N 2.686 111.486 108.800 -0.001 0.000 2.513 123 G HA2 -0.404 3.558 3.960 0.003 0.000 0.261 123 G HA3 -0.404 3.558 3.960 0.003 0.000 0.261 123 G C 0.454 175.353 174.900 -0.002 0.000 1.075 123 G CA 1.763 46.862 45.100 -0.001 0.000 0.688 123 G HN 0.887 nan 8.290 nan 0.000 0.619 124 E N 0.582 120.781 120.200 -0.002 0.000 2.328 124 E HA 0.399 4.751 4.350 0.003 0.000 0.265 124 E C 1.053 177.652 176.600 -0.002 0.000 1.057 124 E CA -0.302 56.096 56.400 -0.002 0.000 0.916 124 E CB 0.119 29.817 29.700 -0.004 0.000 0.993 124 E HN 1.090 nan 8.360 nan 0.000 0.446 125 G N 4.286 113.084 108.800 -0.002 0.000 2.242 125 G HA2 -0.388 3.574 3.960 0.003 0.000 0.265 125 G HA3 -0.388 3.574 3.960 0.003 0.000 0.265 125 G C 0.794 175.692 174.900 -0.003 0.000 0.832 125 G CA 0.624 45.723 45.100 -0.002 0.000 1.181 125 G HN 0.769 nan 8.290 nan 0.000 0.428 126 S N -1.864 113.835 115.700 -0.002 0.000 2.522 126 S HA -0.305 4.167 4.470 0.003 0.000 0.252 126 S C 0.911 175.510 174.600 -0.002 0.000 1.326 126 S CA 2.611 60.810 58.200 -0.001 0.000 1.609 126 S CB -0.959 62.240 63.200 -0.000 0.000 2.131 126 S HN 2.325 nan 8.310 nan 0.000 0.705 127 S N -1.144 114.554 115.700 -0.003 0.000 2.677 127 S HA 0.421 4.893 4.470 0.003 0.000 0.328 127 S C -0.618 173.980 174.600 -0.004 0.000 0.762 127 S CA -0.283 57.915 58.200 -0.003 0.000 0.740 127 S CB -0.047 63.152 63.200 -0.002 0.000 1.010 127 S HN 1.283 nan 8.310 nan 0.000 0.528 128 C N 0.000 119.297 119.300 -0.004 0.000 2.653 128 C HA 0.000 4.462 4.460 0.003 0.000 0.325 128 C CA 0.000 59.015 59.018 -0.005 0.000 1.963 128 C CB 0.000 27.737 27.740 -0.005 0.000 2.134 128 C HN 0.000 nan 8.230 nan 0.000 0.568