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 3fbc_1_E DATA FIRST_RESID 1 DATA SEQUENCE LQRTLVLIKP DAFERSLVAE IMGRIEKKNF KIVSMKFWSK APRNLIEQHY DATA SEQUENCE KEHSEQSYFN DLCDFMVSGP IISIVYEGTD AISKIRRLQG NILTPGTIRG DATA SEQUENCE DLANDIGENL IHASDSEDSA VDEISIWFPE 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.907 176.870 0.062 0.000 1.165 1 L CA 0.000 54.874 54.840 0.057 0.000 0.813 1 L CB 0.000 42.085 42.059 0.043 0.000 0.961 2 Q N 4.067 123.918 119.800 0.084 0.000 2.496 2 Q HA 0.700 5.038 4.340 -0.003 0.000 0.286 2 Q C -1.188 174.861 176.000 0.082 0.000 1.103 2 Q CA -1.187 54.660 55.803 0.072 0.000 0.813 2 Q CB 2.645 31.422 28.738 0.064 0.000 1.444 2 Q HN 0.489 nan 8.270 nan 0.000 0.443 3 R N 0.326 120.864 120.500 0.063 0.000 2.637 3 R HA 0.647 4.985 4.340 -0.003 0.000 0.291 3 R C -0.801 175.531 176.300 0.054 0.000 0.963 3 R CA -0.507 55.629 56.100 0.059 0.000 0.901 3 R CB 2.238 32.558 30.300 0.034 0.000 1.160 3 R HN 0.621 nan 8.270 nan 0.000 0.457 4 T N 1.239 115.829 114.554 0.060 0.000 2.883 4 T HA 0.509 4.857 4.350 -0.003 0.000 0.296 4 T C -1.547 173.205 174.700 0.088 0.000 1.117 4 T CA -0.676 61.461 62.100 0.063 0.000 1.006 4 T CB 1.571 70.452 68.868 0.022 0.000 1.191 4 T HN 0.372 nan 8.240 nan 0.000 0.508 5 L N 3.571 124.870 121.223 0.127 0.000 2.307 5 L HA 0.854 5.192 4.340 -0.003 0.000 0.284 5 L C -1.237 175.741 176.870 0.181 0.000 1.023 5 L CA -0.359 54.583 54.840 0.169 0.000 0.810 5 L CB 1.455 43.685 42.059 0.285 0.000 1.231 5 L HN 0.482 nan 8.230 nan 0.000 0.423 6 V N 6.041 126.031 119.914 0.127 0.000 2.656 6 V HA 0.487 4.605 4.120 -0.003 0.000 0.307 6 V C -0.377 175.732 176.094 0.024 0.000 1.051 6 V CA -0.576 61.800 62.300 0.127 0.000 0.893 6 V CB 1.942 33.883 31.823 0.195 0.000 0.999 6 V HN 0.603 nan 8.190 nan 0.000 0.426 7 L N 5.418 126.660 121.223 0.032 0.000 2.322 7 L HA 0.614 4.952 4.340 -0.003 0.000 0.281 7 L C -0.648 176.230 176.870 0.014 0.000 1.014 7 L CA -0.537 54.233 54.840 -0.116 0.000 0.815 7 L CB 2.014 43.885 42.059 -0.313 0.000 1.247 7 L HN 0.470 nan 8.230 nan 0.000 0.421 8 I N 3.656 124.246 120.570 0.033 0.000 2.297 8 I HA 0.194 4.362 4.170 -0.003 0.000 0.291 8 I C 0.261 176.466 176.117 0.146 0.000 1.033 8 I CA -0.402 60.950 61.300 0.087 0.000 1.253 8 I CB 0.678 38.717 38.000 0.065 0.000 1.396 8 I HN 0.545 nan 8.210 nan 0.000 0.476 9 K N 7.153 127.627 120.400 0.123 0.000 2.180 9 K HA 0.175 4.493 4.320 -0.003 0.000 0.251 9 K C -1.619 175.080 176.600 0.166 0.000 1.014 9 K CA -1.310 55.034 56.287 0.096 0.000 0.913 9 K CB 0.222 32.825 32.500 0.172 0.000 1.008 9 K HN 0.197 nan 8.250 nan 0.000 0.490 10 P HA -0.230 nan 4.420 nan 0.000 0.217 10 P C 0.549 177.976 177.300 0.212 0.000 1.148 10 P CA 1.452 64.569 63.100 0.028 0.000 0.828 10 P CB 0.037 31.533 31.700 -0.340 0.000 0.783 11 D N -0.386 120.172 120.400 0.263 0.000 2.219 11 D HA -0.115 4.523 4.640 -0.003 0.000 0.205 11 D C 1.747 178.154 176.300 0.179 0.000 0.970 11 D CA 1.325 55.494 54.000 0.282 0.000 0.851 11 D CB -1.042 39.968 40.800 0.351 0.000 0.943 11 D HN 0.117 nan 8.370 nan 0.000 0.488 12 A N 0.247 123.155 122.820 0.146 0.000 1.933 12 A HA -0.072 4.246 4.320 -0.003 0.000 0.218 12 A C 2.033 179.579 177.584 -0.063 0.000 1.175 12 A CA 0.948 52.984 52.037 -0.002 0.000 0.628 12 A CB -1.047 17.893 19.000 -0.100 0.000 0.814 12 A HN 0.204 nan 8.150 nan 0.000 0.444 13 F N -0.346 119.639 119.950 0.058 0.000 2.206 13 F HA -0.053 4.474 4.527 0.001 0.000 0.298 13 F C 2.354 178.186 175.800 0.053 0.000 1.090 13 F CA 1.456 59.492 58.000 0.061 0.000 1.323 13 F CB -0.322 38.721 39.000 0.071 0.000 1.028 13 F HN 0.243 nan 8.300 nan 0.000 0.492 14 E N 0.973 121.312 120.200 0.233 0.000 2.058 14 E HA -0.191 4.157 4.350 -0.003 0.000 0.194 14 E C 1.740 178.399 176.600 0.098 0.000 0.997 14 E CA 1.579 58.069 56.400 0.150 0.000 0.801 14 E CB -0.120 29.665 29.700 0.141 0.000 0.746 14 E HN 0.259 nan 8.360 nan 0.000 0.450 15 R N -0.536 120.010 120.500 0.077 0.000 2.359 15 R HA 0.250 4.588 4.340 -0.003 0.000 0.231 15 R C -0.076 176.234 176.300 0.017 0.000 0.913 15 R CA 0.587 56.713 56.100 0.043 0.000 1.075 15 R CB 0.270 30.592 30.300 0.037 0.000 1.087 15 R HN -0.054 nan 8.270 nan 0.000 0.515 16 S N 0.827 116.534 115.700 0.012 0.000 3.631 16 S HA -0.138 4.330 4.470 -0.003 0.000 0.366 16 S C 0.439 175.007 174.600 -0.053 0.000 0.993 16 S CA 0.451 58.638 58.200 -0.021 0.000 1.167 16 S CB -1.179 62.023 63.200 0.002 0.000 0.909 16 S HN 0.419 nan 8.310 nan 0.000 0.478 17 L N -0.604 120.570 121.223 -0.082 0.000 2.857 17 L HA 0.167 4.505 4.340 -0.003 0.000 0.249 17 L C 1.882 178.677 176.870 -0.124 0.000 1.172 17 L CA -0.084 54.711 54.840 -0.076 0.000 0.980 17 L CB 0.216 42.249 42.059 -0.045 0.000 1.299 17 L HN 0.328 nan 8.230 nan 0.000 0.535 18 V N 0.784 120.566 119.914 -0.220 0.000 2.255 18 V HA -0.350 3.768 4.120 -0.003 0.000 0.247 18 V C 2.722 178.733 176.094 -0.139 0.000 1.051 18 V CA 2.355 64.483 62.300 -0.286 0.000 1.018 18 V CB -0.622 30.896 31.823 -0.508 0.000 0.641 18 V HN 0.571 nan 8.190 nan 0.000 0.445 19 A N -0.236 122.524 122.820 -0.099 0.000 1.930 19 A HA -0.234 4.084 4.320 -0.003 0.000 0.217 19 A C 2.167 179.732 177.584 -0.032 0.000 1.175 19 A CA 1.908 53.916 52.037 -0.049 0.000 0.627 19 A CB -0.516 18.462 19.000 -0.037 0.000 0.815 19 A HN 0.630 nan 8.150 nan 0.000 0.443 20 E N 0.562 120.739 120.200 -0.039 0.000 2.070 20 E HA -0.200 4.148 4.350 -0.003 0.000 0.197 20 E C 1.647 178.235 176.600 -0.020 0.000 1.004 20 E CA 1.891 58.276 56.400 -0.025 0.000 0.805 20 E CB -0.453 29.232 29.700 -0.026 0.000 0.744 20 E HN 0.631 nan 8.360 nan 0.000 0.451 21 I N -0.154 120.400 120.570 -0.027 0.000 2.179 21 I HA -0.293 3.876 4.170 -0.003 0.000 0.242 21 I C 2.640 178.761 176.117 0.006 0.000 1.088 21 I CA 1.478 62.770 61.300 -0.013 0.000 1.357 21 I CB -0.283 37.707 38.000 -0.016 0.000 1.051 21 I HN 0.225 nan 8.210 nan 0.000 0.409 22 M N 0.216 119.829 119.600 0.021 0.000 2.159 22 M HA -0.117 4.361 4.480 -0.003 0.000 0.263 22 M C 2.365 178.692 176.300 0.044 0.000 1.063 22 M CA 1.906 57.249 55.300 0.072 0.000 1.110 22 M CB -0.774 31.878 32.600 0.087 0.000 1.374 22 M HN 0.389 nan 8.290 nan 0.000 0.411 23 G N 0.215 109.026 108.800 0.019 0.000 2.440 23 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.218 23 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.218 23 G C 1.621 176.522 174.900 0.002 0.000 1.154 23 G CA 0.857 45.963 45.100 0.011 0.000 0.767 23 G HN 0.391 nan 8.290 nan 0.000 0.552 24 R N -0.357 120.139 120.500 -0.006 0.000 2.115 24 R HA 0.116 4.455 4.340 -0.003 0.000 0.230 24 R C 2.543 178.831 176.300 -0.020 0.000 1.111 24 R CA 0.880 56.973 56.100 -0.012 0.000 0.976 24 R CB -0.254 30.036 30.300 -0.016 0.000 0.870 24 R HN 0.411 nan 8.270 nan 0.000 0.445 25 I N 0.129 120.665 120.570 -0.057 0.000 2.286 25 I HA -0.201 3.967 4.170 -0.003 0.000 0.245 25 I C 2.475 178.567 176.117 -0.042 0.000 1.104 25 I CA 1.046 62.266 61.300 -0.134 0.000 1.397 25 I CB -0.249 37.501 38.000 -0.418 0.000 1.072 25 I HN 0.220 nan 8.210 nan 0.000 0.417 26 E N 1.682 121.874 120.200 -0.013 0.000 2.049 26 E HA -0.287 4.061 4.350 -0.003 0.000 0.198 26 E C 2.032 178.638 176.600 0.010 0.000 1.007 26 E CA 1.540 57.956 56.400 0.026 0.000 0.809 26 E CB 0.037 29.763 29.700 0.044 0.000 0.749 26 E HN 0.298 nan 8.360 nan 0.000 0.450 27 K N 0.014 120.417 120.400 0.005 0.000 2.442 27 K HA -0.142 4.176 4.320 -0.003 0.000 0.198 27 K C 1.597 178.189 176.600 -0.013 0.000 1.044 27 K CA 0.756 57.039 56.287 -0.006 0.000 0.948 27 K CB 0.063 32.560 32.500 -0.004 0.000 0.762 27 K HN -0.114 nan 8.250 nan 0.000 0.472 28 K N 0.778 121.183 120.400 0.009 0.000 2.387 28 K HA 0.044 4.362 4.320 -0.003 0.000 0.198 28 K C -0.195 176.298 176.600 -0.178 0.000 1.022 28 K CA 0.186 56.473 56.287 0.001 0.000 1.128 28 K CB -0.165 32.429 32.500 0.157 0.000 0.853 28 K HN 0.104 nan 8.250 nan 0.000 0.523 29 N N -0.092 118.513 118.700 -0.158 0.000 2.815 29 N HA -0.181 4.557 4.740 -0.003 0.000 0.248 29 N C -1.326 173.929 175.510 -0.425 0.000 1.110 29 N CA 0.017 52.914 53.050 -0.255 0.000 0.699 29 N CB -0.968 37.350 38.487 -0.281 0.000 1.040 29 N HN 0.083 nan 8.380 nan 0.000 0.555 30 F N 0.937 120.837 119.950 -0.083 0.000 2.425 30 F HA 0.479 5.003 4.527 -0.006 0.000 0.331 30 F C 0.777 176.591 175.800 0.022 0.000 1.085 30 F CA -0.342 57.612 58.000 -0.076 0.000 1.028 30 F CB 1.063 39.925 39.000 -0.229 0.000 1.177 30 F HN -0.258 nan 8.300 nan 0.000 0.487 31 K N 3.403 123.979 120.400 0.295 0.000 2.182 31 K HA 0.465 4.783 4.320 -0.003 0.000 0.262 31 K C -0.589 176.207 176.600 0.327 0.000 0.957 31 K CA -0.589 55.843 56.287 0.242 0.000 0.842 31 K CB 2.292 34.866 32.500 0.123 0.000 1.099 31 K HN 0.562 nan 8.250 nan 0.000 0.438 32 I N 2.283 122.991 120.570 0.231 0.000 2.533 32 I HA -0.092 4.076 4.170 -0.003 0.000 0.284 32 I C 1.401 177.513 176.117 -0.008 0.000 1.109 32 I CA 0.059 61.383 61.300 0.040 0.000 1.412 32 I CB 0.664 38.661 38.000 -0.005 0.000 1.396 32 I HN 0.309 nan 8.210 nan 0.000 0.543 33 V N 4.403 124.266 119.914 -0.085 0.000 3.048 33 V HA 0.099 4.217 4.120 -0.003 0.000 0.241 33 V C 0.505 176.516 176.094 -0.138 0.000 1.129 33 V CA 1.068 63.318 62.300 -0.084 0.000 1.128 33 V CB 0.669 32.443 31.823 -0.083 0.000 0.849 33 V HN 0.906 nan 8.190 nan 0.000 0.475 34 S N -0.908 114.649 115.700 -0.238 0.000 2.588 34 S HA 0.737 5.206 4.470 -0.003 0.000 0.269 34 S C -1.082 173.421 174.600 -0.162 0.000 1.157 34 S CA -0.622 57.449 58.200 -0.214 0.000 0.824 34 S CB 2.542 65.542 63.200 -0.333 0.000 1.126 34 S HN 0.119 nan 8.310 nan 0.000 0.464 35 M N 0.994 120.673 119.600 0.131 0.000 2.373 35 M HA 0.478 4.956 4.480 -0.003 0.000 0.290 35 M C -2.464 173.969 176.300 0.221 0.000 1.143 35 M CA -0.249 55.178 55.300 0.211 0.000 0.949 35 M CB 2.030 34.656 32.600 0.043 0.000 1.756 35 M HN 0.914 nan 8.290 nan 0.000 0.494 36 K N 2.802 123.294 120.400 0.154 0.000 2.427 36 K HA 0.512 4.830 4.320 -0.003 0.000 0.252 36 K C -1.831 174.663 176.600 -0.176 0.000 0.931 36 K CA -0.573 55.625 56.287 -0.149 0.000 0.793 36 K CB 2.751 34.976 32.500 -0.458 0.000 1.211 36 K HN 0.525 nan 8.250 nan 0.000 0.426 37 F N 2.502 122.223 119.950 -0.380 0.000 2.408 37 F HA 0.437 4.962 4.527 -0.003 0.000 0.344 37 F C -1.355 174.185 175.800 -0.434 0.000 1.112 37 F CA -0.632 57.210 58.000 -0.263 0.000 1.096 37 F CB 0.638 39.559 39.000 -0.133 0.000 1.129 37 F HN 0.457 nan 8.300 nan 0.000 0.486 38 W N 5.570 126.369 121.300 -0.835 0.000 2.463 38 W HA 0.314 4.971 4.660 -0.004 0.000 0.316 38 W C 0.938 176.851 176.519 -1.011 0.000 1.004 38 W CA -0.555 56.379 57.345 -0.685 0.000 1.309 38 W CB 1.596 30.843 29.460 -0.357 0.000 1.288 38 W HN 0.620 nan 8.180 nan 0.000 0.423 39 S N 1.160 116.444 115.700 -0.694 0.000 2.382 39 S HA -0.084 4.384 4.470 -0.003 0.000 0.228 39 S C 0.594 175.015 174.600 -0.298 0.000 1.027 39 S CA 0.877 58.761 58.200 -0.525 0.000 0.991 39 S CB 0.169 63.244 63.200 -0.209 0.000 0.823 39 S HN 0.459 nan 8.310 nan 0.000 0.469 40 K N 0.749 121.049 120.400 -0.166 0.000 2.615 40 K HA 0.587 4.905 4.320 -0.003 0.000 0.249 40 K C -1.305 175.254 176.600 -0.069 0.000 0.977 40 K CA -0.477 55.734 56.287 -0.128 0.000 0.833 40 K CB 1.849 34.292 32.500 -0.094 0.000 1.208 40 K HN 0.260 nan 8.250 nan 0.000 0.443 41 A N 4.810 127.549 122.820 -0.136 0.000 2.477 41 A HA 0.323 4.641 4.320 -0.003 0.000 0.246 41 A C -2.281 175.176 177.584 -0.212 0.000 1.078 41 A CA -0.998 50.894 52.037 -0.241 0.000 0.770 41 A CB -0.314 18.494 19.000 -0.321 0.000 1.011 41 A HN 0.447 nan 8.150 nan 0.000 0.494 42 P HA 0.014 nan 4.420 nan 0.000 0.258 42 P C 0.842 178.011 177.300 -0.219 0.000 1.187 42 P CA 0.188 63.168 63.100 -0.200 0.000 0.767 42 P CB 0.345 31.905 31.700 -0.233 0.000 0.770 43 R N 4.938 125.353 120.500 -0.142 0.000 2.159 43 R HA -0.228 4.110 4.340 -0.003 0.000 0.237 43 R C 1.852 178.084 176.300 -0.113 0.000 1.131 43 R CA 1.607 57.637 56.100 -0.116 0.000 0.982 43 R CB -0.311 29.945 30.300 -0.073 0.000 0.868 43 R HN 0.522 nan 8.270 nan 0.000 0.453 44 N N 0.189 118.812 118.700 -0.127 0.000 2.058 44 N HA -0.199 4.539 4.740 -0.003 0.000 0.191 44 N C 1.605 176.995 175.510 -0.201 0.000 1.037 44 N CA 1.201 54.177 53.050 -0.125 0.000 0.848 44 N CB 0.001 38.416 38.487 -0.120 0.000 1.021 44 N HN 0.124 nan 8.380 nan 0.000 0.422 45 L N 1.680 122.696 121.223 -0.345 0.000 2.042 45 L HA -0.139 4.200 4.340 -0.003 0.000 0.210 45 L C 2.362 178.923 176.870 -0.514 0.000 1.076 45 L CA 1.070 55.545 54.840 -0.609 0.000 0.749 45 L CB -0.771 40.696 42.059 -0.987 0.000 0.893 45 L HN 0.332 nan 8.230 nan 0.000 0.432 46 I N -0.638 119.757 120.570 -0.291 0.000 2.226 46 I HA -0.261 3.907 4.170 -0.003 0.000 0.245 46 I C 2.435 178.588 176.117 0.059 0.000 1.100 46 I CA 1.269 62.528 61.300 -0.069 0.000 1.374 46 I CB -0.966 37.012 38.000 -0.037 0.000 1.057 46 I HN 0.414 nan 8.210 nan 0.000 0.413 47 E N 0.293 120.520 120.200 0.044 0.000 2.077 47 E HA -0.237 4.111 4.350 -0.003 0.000 0.193 47 E C 2.204 178.914 176.600 0.182 0.000 0.989 47 E CA 1.017 57.543 56.400 0.210 0.000 0.800 47 E CB -0.076 29.742 29.700 0.197 0.000 0.746 47 E HN 0.552 nan 8.360 nan 0.000 0.452 48 Q N -0.256 119.554 119.800 0.016 0.000 2.020 48 Q HA -0.234 4.104 4.340 -0.003 0.000 0.202 48 Q C 2.134 178.123 176.000 -0.019 0.000 0.982 48 Q CA 1.705 57.488 55.803 -0.033 0.000 0.838 48 Q CB -0.292 28.358 28.738 -0.147 0.000 0.899 48 Q HN 0.410 nan 8.270 nan 0.000 0.423 49 H N -1.010 117.954 119.070 -0.176 0.000 2.457 49 H HA -0.159 4.395 4.556 -0.003 0.000 0.297 49 H C 0.513 175.697 175.328 -0.240 0.000 1.092 49 H CA 1.496 57.403 56.048 -0.236 0.000 1.309 49 H CB 0.142 29.743 29.762 -0.268 0.000 1.382 49 H HN 0.286 nan 8.280 nan 0.000 0.535 50 Y N 0.076 120.498 120.300 0.205 0.000 2.612 50 Y HA 0.081 4.629 4.550 -0.004 0.000 0.250 50 Y C 1.769 177.911 175.900 0.404 0.000 1.175 50 Y CA -0.331 57.950 58.100 0.301 0.000 1.205 50 Y CB 0.443 39.059 38.460 0.260 0.000 1.201 50 Y HN 0.231 nan 8.280 nan 0.000 0.532 51 K N 0.286 120.889 120.400 0.338 0.000 2.090 51 K HA -0.361 3.957 4.320 -0.003 0.000 0.218 51 K C 1.415 178.099 176.600 0.140 0.000 1.055 51 K CA 2.458 58.851 56.287 0.178 0.000 0.941 51 K CB -0.508 32.030 32.500 0.064 0.000 0.722 51 K HN 0.198 nan 8.250 nan 0.000 0.458 52 E N 0.174 120.471 120.200 0.161 0.000 2.236 52 E HA -0.211 4.137 4.350 -0.003 0.000 0.205 52 E C 1.640 178.210 176.600 -0.050 0.000 1.028 52 E CA 1.781 58.200 56.400 0.032 0.000 0.827 52 E CB -0.053 29.649 29.700 0.004 0.000 0.735 52 E HN 0.532 nan 8.360 nan 0.000 0.470 53 H N -1.819 117.355 119.070 0.174 0.000 2.586 53 H HA 0.143 4.697 4.556 -0.003 0.000 0.273 53 H C 1.920 177.219 175.328 -0.048 0.000 0.997 53 H CA 0.710 56.855 56.048 0.163 0.000 1.177 53 H CB 0.452 30.457 29.762 0.405 0.000 1.471 53 H HN 0.191 nan 8.280 nan 0.000 0.538 54 S N 0.963 116.510 115.700 -0.255 0.000 2.440 54 S HA -0.178 4.291 4.470 -0.003 0.000 0.240 54 S C 1.688 175.946 174.600 -0.570 0.000 1.014 54 S CA 1.307 58.898 58.200 -1.014 0.000 0.980 54 S CB 0.019 62.729 63.200 -0.816 0.000 0.775 54 S HN 0.224 nan 8.310 nan 0.000 0.499 55 E N 0.828 120.848 120.200 -0.300 0.000 2.318 55 E HA 0.171 4.519 4.350 -0.003 0.000 0.193 55 E C 0.529 177.008 176.600 -0.201 0.000 0.998 55 E CA 0.225 56.498 56.400 -0.212 0.000 0.859 55 E CB -0.051 29.558 29.700 -0.152 0.000 0.812 55 E HN 0.560 nan 8.360 nan 0.000 0.492 56 Q N -0.027 119.612 119.800 -0.269 0.000 2.392 56 Q HA 0.054 4.392 4.340 -0.003 0.000 0.262 56 Q C 1.229 177.014 176.000 -0.358 0.000 1.003 56 Q CA 0.398 55.938 55.803 -0.439 0.000 0.888 56 Q CB 1.016 29.137 28.738 -1.029 0.000 1.260 56 Q HN 0.166 nan 8.270 nan 0.000 0.435 57 S N 0.640 116.187 115.700 -0.255 0.000 2.461 57 S HA -0.141 4.327 4.470 -0.003 0.000 0.228 57 S C 1.481 176.082 174.600 0.002 0.000 1.005 57 S CA 0.806 58.959 58.200 -0.078 0.000 0.942 57 S CB -0.421 62.769 63.200 -0.016 0.000 0.776 57 S HN 0.667 nan 8.310 nan 0.000 0.514 58 Y N -0.022 120.332 120.300 0.091 0.000 2.583 58 Y HA 0.328 4.876 4.550 -0.002 0.000 0.293 58 Y C 1.634 177.574 175.900 0.066 0.000 1.157 58 Y CA -1.083 57.049 58.100 0.054 0.000 1.315 58 Y CB -1.118 37.354 38.460 0.020 0.000 1.021 58 Y HN 0.227 nan 8.280 nan 0.000 0.536 59 F N 2.105 122.027 119.950 -0.048 0.000 2.087 59 F HA -0.310 4.215 4.527 -0.003 0.000 0.299 59 F C 2.019 177.861 175.800 0.069 0.000 1.100 59 F CA 2.252 60.268 58.000 0.027 0.000 1.226 59 F CB -0.304 38.661 39.000 -0.058 0.000 0.983 59 F HN 0.100 nan 8.300 nan 0.000 0.479 60 N N 0.356 119.089 118.700 0.056 0.000 2.207 60 N HA -0.149 4.589 4.740 -0.003 0.000 0.182 60 N C 1.404 176.873 175.510 -0.069 0.000 1.020 60 N CA 1.402 54.422 53.050 -0.051 0.000 0.858 60 N CB -0.494 38.043 38.487 0.084 0.000 0.991 60 N HN 0.351 nan 8.380 nan 0.000 0.427 61 D N 1.157 121.558 120.400 0.001 0.000 2.149 61 D HA -0.146 4.492 4.640 -0.003 0.000 0.198 61 D C 2.030 178.329 176.300 -0.002 0.000 0.990 61 D CA 0.455 54.461 54.000 0.011 0.000 0.839 61 D CB -0.217 40.600 40.800 0.029 0.000 0.948 61 D HN 0.169 nan 8.370 nan 0.000 0.460 62 L N 0.625 121.816 121.223 -0.054 0.000 1.994 62 L HA -0.143 4.196 4.340 -0.003 0.000 0.208 62 L C 2.245 179.048 176.870 -0.111 0.000 1.071 62 L CA 1.647 56.426 54.840 -0.101 0.000 0.745 62 L CB -0.698 41.227 42.059 -0.224 0.000 0.892 62 L HN 0.040 nan 8.230 nan 0.000 0.431 63 C N 0.017 119.152 119.300 -0.275 0.000 2.429 63 C HA -0.131 4.327 4.460 -0.003 0.000 0.277 63 C C 2.359 177.284 174.990 -0.109 0.000 1.262 63 C CA 0.632 59.514 59.018 -0.227 0.000 1.733 63 C CB -1.189 26.330 27.740 -0.367 0.000 2.010 63 C HN 0.596 nan 8.230 nan 0.000 0.483 64 D N 0.311 120.669 120.400 -0.070 0.000 2.106 64 D HA -0.175 4.463 4.640 -0.003 0.000 0.191 64 D C 1.744 178.053 176.300 0.015 0.000 0.997 64 D CA 1.379 55.368 54.000 -0.019 0.000 0.834 64 D CB -0.655 40.151 40.800 0.010 0.000 0.956 64 D HN 0.579 nan 8.370 nan 0.000 0.448 65 F N 0.849 120.752 119.950 -0.077 0.000 2.134 65 F HA -0.172 4.352 4.527 -0.005 0.000 0.299 65 F C 2.110 177.881 175.800 -0.048 0.000 1.097 65 F CA 1.121 59.086 58.000 -0.058 0.000 1.264 65 F CB -0.064 38.898 39.000 -0.064 0.000 1.001 65 F HN -0.185 nan 8.300 nan 0.000 0.479 66 M N -0.213 119.199 119.600 -0.313 0.000 2.700 66 M HA -0.025 4.453 4.480 -0.003 0.000 0.249 66 M C 1.388 177.506 176.300 -0.303 0.000 1.082 66 M CA 0.594 55.668 55.300 -0.378 0.000 1.077 66 M CB -0.565 31.983 32.600 -0.087 0.000 1.477 66 M HN 0.227 nan 8.290 nan 0.000 0.529 67 V N -0.289 119.478 119.914 -0.246 0.000 3.330 67 V HA 0.076 4.194 4.120 -0.003 0.000 0.309 67 V C 1.306 177.300 176.094 -0.167 0.000 1.481 67 V CA 0.586 62.775 62.300 -0.185 0.000 1.068 67 V CB 0.247 31.992 31.823 -0.131 0.000 0.935 67 V HN 0.473 nan 8.190 nan 0.000 0.453 68 S N -0.635 114.946 115.700 -0.197 0.000 2.597 68 S HA 0.614 5.082 4.470 -0.003 0.000 0.224 68 S C 0.645 175.164 174.600 -0.136 0.000 0.955 68 S CA 0.271 58.394 58.200 -0.127 0.000 0.933 68 S CB 0.572 63.730 63.200 -0.070 0.000 0.788 68 S HN 0.857 nan 8.310 nan 0.000 0.488 69 G N 0.726 109.409 108.800 -0.195 0.000 2.441 69 G HA2 0.518 4.476 3.960 -0.003 0.000 0.294 69 G HA3 0.518 4.476 3.960 -0.003 0.000 0.294 69 G C -3.656 171.057 174.900 -0.310 0.000 1.393 69 G CA -1.053 43.928 45.100 -0.198 0.000 0.796 69 G HN 0.059 nan 8.290 nan 0.000 0.494 70 P HA 0.537 nan 4.420 nan 0.000 0.272 70 P C -0.208 176.705 177.300 -0.644 0.000 1.230 70 P CA -0.301 62.331 63.100 -0.779 0.000 0.788 70 P CB 0.914 31.826 31.700 -1.312 0.000 0.949 71 I N -2.099 118.215 120.570 -0.427 0.000 2.994 71 I HA 0.608 4.777 4.170 -0.003 0.000 0.306 71 I C -1.446 174.750 176.117 0.132 0.000 1.195 71 I CA -1.375 59.895 61.300 -0.049 0.000 1.001 71 I CB 2.279 40.193 38.000 -0.144 0.000 1.244 71 I HN 0.099 nan 8.210 nan 0.000 0.437 72 I N 3.410 124.138 120.570 0.263 0.000 2.433 72 I HA 0.380 4.548 4.170 -0.003 0.000 0.292 72 I C -0.150 175.994 176.117 0.045 0.000 1.001 72 I CA -0.539 60.906 61.300 0.241 0.000 1.119 72 I CB 2.271 40.463 38.000 0.320 0.000 1.289 72 I HN 0.734 nan 8.210 nan 0.000 0.438 73 S N 6.980 122.707 115.700 0.044 0.000 2.437 73 S HA 0.787 5.255 4.470 -0.003 0.000 0.305 73 S C -0.704 174.006 174.600 0.182 0.000 1.109 73 S CA -0.656 57.496 58.200 -0.081 0.000 1.099 73 S CB 1.181 64.217 63.200 -0.274 0.000 1.004 73 S HN 0.456 nan 8.310 nan 0.000 0.475 74 I N 2.427 123.028 120.570 0.051 0.000 2.545 74 I HA 0.421 4.589 4.170 -0.003 0.000 0.292 74 I C -0.988 174.985 176.117 -0.240 0.000 1.040 74 I CA -1.261 59.952 61.300 -0.146 0.000 1.068 74 I CB 2.381 40.106 38.000 -0.458 0.000 1.251 74 I HN 0.398 nan 8.210 nan 0.000 0.424 75 V N 6.127 125.790 119.914 -0.419 0.000 2.347 75 V HA 0.339 4.457 4.120 -0.003 0.000 0.280 75 V C -0.726 175.194 176.094 -0.289 0.000 1.021 75 V CA -0.487 61.606 62.300 -0.346 0.000 0.847 75 V CB 0.687 32.223 31.823 -0.478 0.000 0.990 75 V HN 0.455 nan 8.190 nan 0.000 0.444 76 Y N 2.953 123.224 120.300 -0.049 0.000 2.387 76 Y HA 0.567 5.115 4.550 -0.002 0.000 0.330 76 Y C 0.409 176.325 175.900 0.027 0.000 1.133 76 Y CA -0.468 57.628 58.100 -0.007 0.000 1.152 76 Y CB 1.895 40.330 38.460 -0.042 0.000 1.215 76 Y HN 0.637 nan 8.280 nan 0.000 0.466 77 E N 1.607 121.987 120.200 0.301 0.000 2.248 77 E HA 0.724 5.072 4.350 -0.003 0.000 0.267 77 E C -0.939 175.854 176.600 0.321 0.000 0.877 77 E CA -0.702 55.833 56.400 0.225 0.000 0.759 77 E CB 1.931 31.707 29.700 0.127 0.000 1.182 77 E HN 0.835 nan 8.360 nan 0.000 0.418 78 G N 1.498 110.484 108.800 0.310 0.000 2.355 78 G HA2 0.151 4.109 3.960 -0.003 0.000 0.296 78 G HA3 0.151 4.109 3.960 -0.003 0.000 0.296 78 G C -0.906 174.147 174.900 0.255 0.000 1.507 78 G CA -0.775 44.490 45.100 0.274 0.000 0.823 78 G HN 0.422 nan 8.290 nan 0.000 0.569 79 T N 0.983 115.595 114.554 0.097 0.000 2.933 79 T HA 0.264 4.612 4.350 -0.003 0.000 0.306 79 T C 0.867 175.681 174.700 0.191 0.000 1.045 79 T CA 1.974 64.128 62.100 0.091 0.000 1.143 79 T CB 0.428 69.300 68.868 0.008 0.000 1.003 79 T HN 1.124 nan 8.240 nan 0.000 0.540 80 D N 1.218 121.698 120.400 0.133 0.000 2.737 80 D HA -0.262 4.376 4.640 -0.003 0.000 0.233 80 D C 1.169 177.559 176.300 0.149 0.000 1.155 80 D CA 0.836 54.908 54.000 0.121 0.000 0.667 80 D CB -0.966 39.896 40.800 0.103 0.000 1.060 80 D HN 0.687 nan 8.370 nan 0.000 0.427 81 A N -0.385 122.538 122.820 0.171 0.000 1.933 81 A HA -0.115 4.203 4.320 -0.003 0.000 0.218 81 A C 2.442 179.942 177.584 -0.139 0.000 1.175 81 A CA 1.416 53.482 52.037 0.049 0.000 0.628 81 A CB -0.342 18.724 19.000 0.109 0.000 0.814 81 A HN 0.541 nan 8.150 nan 0.000 0.444 82 I N -0.872 119.674 120.570 -0.040 0.000 2.133 82 I HA -0.221 3.947 4.170 -0.003 0.000 0.238 82 I C 2.871 178.951 176.117 -0.062 0.000 1.074 82 I CA 1.578 62.849 61.300 -0.048 0.000 1.342 82 I CB -0.500 37.499 38.000 -0.002 0.000 1.053 82 I HN 0.439 nan 8.210 nan 0.000 0.404 83 S N 0.918 116.603 115.700 -0.025 0.000 2.359 83 S HA -0.208 4.260 4.470 -0.003 0.000 0.224 83 S C 2.168 176.746 174.600 -0.037 0.000 1.035 83 S CA 1.465 59.655 58.200 -0.017 0.000 1.018 83 S CB -0.101 63.105 63.200 0.010 0.000 0.876 83 S HN 0.218 nan 8.310 nan 0.000 0.448 84 K N 0.966 121.343 120.400 -0.038 0.000 2.026 84 K HA 0.074 4.392 4.320 -0.003 0.000 0.208 84 K C 2.121 178.634 176.600 -0.145 0.000 1.048 84 K CA 1.370 57.639 56.287 -0.029 0.000 0.929 84 K CB -0.858 31.728 32.500 0.143 0.000 0.713 84 K HN 0.514 nan 8.250 nan 0.000 0.439 85 I N 0.797 121.177 120.570 -0.318 0.000 2.394 85 I HA -0.206 3.962 4.170 -0.003 0.000 0.251 85 I C 2.613 178.626 176.117 -0.174 0.000 1.136 85 I CA 0.700 61.800 61.300 -0.334 0.000 1.425 85 I CB -0.133 37.593 38.000 -0.457 0.000 1.079 85 I HN 0.110 nan 8.210 nan 0.000 0.425 86 R N 0.889 121.310 120.500 -0.131 0.000 2.083 86 R HA -0.141 4.197 4.340 -0.003 0.000 0.237 86 R C 2.372 178.636 176.300 -0.060 0.000 1.137 86 R CA 1.526 57.575 56.100 -0.086 0.000 0.951 86 R CB -0.386 29.878 30.300 -0.060 0.000 0.851 86 R HN 0.357 nan 8.270 nan 0.000 0.434 87 R N 0.070 120.540 120.500 -0.049 0.000 2.115 87 R HA -0.111 4.227 4.340 -0.003 0.000 0.230 87 R C 2.228 178.510 176.300 -0.030 0.000 1.111 87 R CA 0.790 56.873 56.100 -0.027 0.000 0.976 87 R CB -0.209 30.084 30.300 -0.012 0.000 0.870 87 R HN 0.061 nan 8.270 nan 0.000 0.445 88 L N 1.057 122.251 121.223 -0.049 0.000 2.044 88 L HA -0.171 4.167 4.340 -0.003 0.000 0.205 88 L C 2.548 179.393 176.870 -0.042 0.000 1.075 88 L CA 1.698 56.510 54.840 -0.046 0.000 0.747 88 L CB -0.597 41.415 42.059 -0.079 0.000 0.903 88 L HN 0.161 nan 8.230 nan 0.000 0.435 89 Q N -0.454 119.315 119.800 -0.053 0.000 2.112 89 Q HA -0.072 4.266 4.340 -0.003 0.000 0.206 89 Q C 1.343 177.330 176.000 -0.020 0.000 0.987 89 Q CA 1.378 57.160 55.803 -0.035 0.000 0.858 89 Q CB -0.287 28.423 28.738 -0.046 0.000 0.905 89 Q HN 0.561 nan 8.270 nan 0.000 0.420 90 G N 1.054 109.841 108.800 -0.021 0.000 2.574 90 G HA2 -0.394 3.564 3.960 -0.003 0.000 0.282 90 G HA3 -0.394 3.564 3.960 -0.003 0.000 0.282 90 G C -0.383 174.514 174.900 -0.005 0.000 1.257 90 G CA 0.266 45.359 45.100 -0.011 0.000 0.956 90 G HN 0.872 nan 8.290 nan 0.000 0.560 91 N N -1.633 117.066 118.700 -0.003 0.000 2.525 91 N HA 0.560 5.298 4.740 -0.003 0.000 0.270 91 N C 0.904 176.411 175.510 -0.005 0.000 1.321 91 N CA -0.348 52.701 53.050 -0.002 0.000 0.797 91 N CB 1.021 39.509 38.487 0.001 0.000 1.529 91 N HN 1.356 nan 8.380 nan 0.000 0.491 92 I N -1.944 118.621 120.570 -0.008 0.000 3.456 92 I HA 0.129 4.297 4.170 -0.003 0.000 0.291 92 I C -0.026 176.086 176.117 -0.010 0.000 1.307 92 I CA 0.575 61.868 61.300 -0.011 0.000 1.333 92 I CB -0.347 37.642 38.000 -0.018 0.000 1.032 92 I HN 0.441 nan 8.210 nan 0.000 0.506 93 L N 0.259 121.477 121.223 -0.007 0.000 2.425 93 L HA 0.216 4.554 4.340 -0.003 0.000 0.215 93 L C 0.525 177.392 176.870 -0.004 0.000 1.065 93 L CA 0.466 55.303 54.840 -0.006 0.000 0.842 93 L CB 0.219 42.275 42.059 -0.004 0.000 1.033 93 L HN 0.147 nan 8.230 nan 0.000 0.474 94 T N 1.875 116.427 114.554 -0.004 0.000 2.801 94 T HA 0.325 4.673 4.350 -0.003 0.000 0.306 94 T C -2.409 172.289 174.700 -0.003 0.000 1.020 94 T CA -1.262 60.836 62.100 -0.003 0.000 0.948 94 T CB 1.350 70.217 68.868 -0.002 0.000 0.962 94 T HN -0.187 nan 8.240 nan 0.000 0.465 95 P HA 0.231 nan 4.420 nan 0.000 0.266 95 P C 1.136 178.434 177.300 -0.003 0.000 1.193 95 P CA 0.976 64.074 63.100 -0.003 0.000 0.770 95 P CB 0.413 32.111 31.700 -0.003 0.000 0.836 96 G N 0.639 109.437 108.800 -0.004 0.000 2.259 96 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.217 96 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.217 96 G C 0.363 175.261 174.900 -0.005 0.000 1.001 96 G CA 0.254 45.352 45.100 -0.003 0.000 0.627 96 G HN 0.850 nan 8.290 nan 0.000 0.501 97 T N -1.055 113.496 114.554 -0.006 0.000 2.923 97 T HA 0.744 5.092 4.350 -0.003 0.000 0.281 97 T C 1.727 176.422 174.700 -0.008 0.000 0.995 97 T CA -0.122 61.973 62.100 -0.008 0.000 0.985 97 T CB 1.620 70.483 68.868 -0.009 0.000 1.114 97 T HN 0.219 nan 8.240 nan 0.000 0.548 98 I N 0.359 120.923 120.570 -0.011 0.000 2.099 98 I HA -0.140 4.028 4.170 -0.003 0.000 0.239 98 I C 3.119 179.235 176.117 -0.003 0.000 1.066 98 I CA 1.368 62.663 61.300 -0.008 0.000 1.324 98 I CB -0.361 37.633 38.000 -0.009 0.000 1.037 98 I HN 0.642 nan 8.210 nan 0.000 0.401 99 R N 0.582 121.081 120.500 -0.002 0.000 2.115 99 R HA -0.075 4.263 4.340 -0.003 0.000 0.230 99 R C 2.361 178.658 176.300 -0.004 0.000 1.111 99 R CA 1.232 57.332 56.100 -0.000 0.000 0.976 99 R CB -0.541 29.759 30.300 0.001 0.000 0.870 99 R HN 0.482 nan 8.270 nan 0.000 0.445 100 G N 0.551 109.348 108.800 -0.005 0.000 2.421 100 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.217 100 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.217 100 G C 0.858 175.755 174.900 -0.005 0.000 1.143 100 G CA 0.607 45.704 45.100 -0.005 0.000 0.784 100 G HN 0.191 nan 8.290 nan 0.000 0.541 101 D N -0.312 120.085 120.400 -0.005 0.000 2.301 101 D HA 0.136 4.774 4.640 -0.003 0.000 0.206 101 D C 2.345 178.643 176.300 -0.004 0.000 0.979 101 D CA 0.367 54.365 54.000 -0.005 0.000 0.874 101 D CB 0.458 41.255 40.800 -0.005 0.000 0.968 101 D HN 0.340 nan 8.370 nan 0.000 0.510 102 L N -0.656 120.565 121.223 -0.003 0.000 2.766 102 L HA 0.402 4.740 4.340 -0.003 0.000 0.241 102 L C 0.931 177.800 176.870 -0.001 0.000 1.080 102 L CA -0.091 54.748 54.840 -0.002 0.000 0.909 102 L CB 0.389 42.447 42.059 -0.001 0.000 1.277 102 L HN -0.176 nan 8.230 nan 0.000 0.510 103 A N 0.150 122.969 122.820 -0.002 0.000 2.269 103 A HA 0.580 4.898 4.320 -0.003 0.000 0.327 103 A C 0.234 177.809 177.584 -0.014 0.000 1.112 103 A CA -0.055 51.979 52.037 -0.005 0.000 0.865 103 A CB 1.221 20.219 19.000 -0.002 0.000 1.227 103 A HN 0.166 nan 8.150 nan 0.000 0.498 104 N N -1.444 117.241 118.700 -0.025 0.000 1.842 104 N HA 0.064 4.802 4.740 -0.003 0.000 0.226 104 N C -1.461 174.023 175.510 -0.044 0.000 1.431 104 N CA 0.276 53.309 53.050 -0.029 0.000 0.722 104 N CB 0.518 38.992 38.487 -0.022 0.000 1.040 104 N HN 0.668 nan 8.380 nan 0.000 0.534 105 D N -0.228 120.134 120.400 -0.062 0.000 2.619 105 D HA 0.295 4.933 4.640 -0.003 0.000 0.241 105 D C 0.861 177.097 176.300 -0.107 0.000 1.087 105 D CA -0.575 53.371 54.000 -0.090 0.000 0.851 105 D CB 1.501 42.227 40.800 -0.123 0.000 1.474 105 D HN 0.063 nan 8.370 nan 0.000 0.478 106 I N 2.282 122.786 120.570 -0.111 0.000 2.614 106 I HA 0.018 4.186 4.170 -0.003 0.000 0.258 106 I C 1.374 177.383 176.117 -0.180 0.000 1.189 106 I CA 1.325 62.552 61.300 -0.122 0.000 1.462 106 I CB 0.157 38.090 38.000 -0.112 0.000 1.092 106 I HN 0.546 nan 8.210 nan 0.000 0.442 107 G N -0.138 108.523 108.800 -0.231 0.000 2.556 107 G HA2 0.017 3.975 3.960 -0.003 0.000 0.209 107 G HA3 0.017 3.975 3.960 -0.003 0.000 0.209 107 G C 0.450 175.072 174.900 -0.462 0.000 1.159 107 G CA -0.234 44.661 45.100 -0.342 0.000 0.828 107 G HN 0.406 nan 8.290 nan 0.000 0.553 108 E N 1.911 121.847 120.200 -0.440 0.000 1.936 108 E HA 0.160 4.508 4.350 -0.003 0.000 0.267 108 E C -0.458 176.071 176.600 -0.117 0.000 1.076 108 E CA -0.333 55.822 56.400 -0.409 0.000 0.870 108 E CB 0.365 29.861 29.700 -0.341 0.000 1.093 108 E HN 0.503 nan 8.360 nan 0.000 0.411 109 N N 4.036 122.724 118.700 -0.020 0.000 2.365 109 N HA 0.109 4.847 4.740 -0.003 0.000 0.257 109 N C 0.614 176.173 175.510 0.082 0.000 1.287 109 N CA -0.367 52.698 53.050 0.024 0.000 0.882 109 N CB 0.061 38.549 38.487 0.003 0.000 1.250 109 N HN 0.487 nan 8.380 nan 0.000 0.507 110 L N -1.850 119.453 121.223 0.133 0.000 3.417 110 L HA -0.282 4.056 4.340 -0.003 0.000 0.368 110 L C 0.131 177.069 176.870 0.114 0.000 0.810 110 L CA 1.822 56.731 54.840 0.116 0.000 3.108 110 L CB -1.051 41.044 42.059 0.059 0.000 0.687 110 L HN 0.450 nan 8.230 nan 0.000 0.756 111 I N -1.396 119.242 120.570 0.112 0.000 2.769 111 I HA 0.493 4.661 4.170 -0.003 0.000 0.298 111 I C -0.767 175.449 176.117 0.166 0.000 1.128 111 I CA -0.672 60.694 61.300 0.111 0.000 1.031 111 I CB 2.166 40.203 38.000 0.062 0.000 1.235 111 I HN 0.188 nan 8.210 nan 0.000 0.423 112 H N 5.648 124.766 119.070 0.080 0.000 2.495 112 H HA 0.839 5.393 4.556 -0.003 0.000 0.348 112 H C -1.409 173.977 175.328 0.095 0.000 1.113 112 H CA -0.314 55.803 56.048 0.116 0.000 1.195 112 H CB 1.875 31.730 29.762 0.155 0.000 1.521 112 H HN 0.701 nan 8.280 nan 0.000 0.509 113 A N 3.453 125.906 122.820 -0.611 0.000 2.398 113 A HA 0.491 4.809 4.320 -0.003 0.000 0.301 113 A C -0.524 176.736 177.584 -0.540 0.000 1.041 113 A CA -0.765 51.037 52.037 -0.391 0.000 0.711 113 A CB 1.154 20.046 19.000 -0.179 0.000 1.240 113 A HN 0.779 nan 8.150 nan 0.000 0.420 114 S N 1.030 116.630 115.700 -0.167 0.000 2.559 114 S HA 0.151 4.619 4.470 -0.003 0.000 0.282 114 S C 0.497 175.077 174.600 -0.034 0.000 1.336 114 S CA 0.788 58.995 58.200 0.011 0.000 1.037 114 S CB 0.404 63.667 63.200 0.105 0.000 0.853 114 S HN 0.814 nan 8.310 nan 0.000 0.523 115 D N -1.222 119.192 120.400 0.022 0.000 2.431 115 D HA 0.187 4.825 4.640 -0.003 0.000 0.213 115 D C 0.248 176.565 176.300 0.028 0.000 1.130 115 D CA -0.191 53.820 54.000 0.017 0.000 0.834 115 D CB 0.005 40.830 40.800 0.043 0.000 0.985 115 D HN 0.415 nan 8.370 nan 0.000 0.504 116 S N -1.433 114.288 115.700 0.036 0.000 2.587 116 S HA 0.253 4.721 4.470 -0.003 0.000 0.269 116 S C 0.328 174.951 174.600 0.037 0.000 1.154 116 S CA -0.798 57.422 58.200 0.034 0.000 0.824 116 S CB 1.261 64.483 63.200 0.037 0.000 1.118 116 S HN -0.126 nan 8.310 nan 0.000 0.462 117 E N 0.495 120.715 120.200 0.033 0.000 2.153 117 E HA -0.146 4.202 4.350 -0.003 0.000 0.194 117 E C 0.529 177.153 176.600 0.039 0.000 0.988 117 E CA 1.552 57.974 56.400 0.035 0.000 0.811 117 E CB -0.181 29.537 29.700 0.030 0.000 0.746 117 E HN 0.620 nan 8.360 nan 0.000 0.466 118 D N 0.202 120.624 120.400 0.036 0.000 2.103 118 D HA -0.103 4.535 4.640 -0.003 0.000 0.199 118 D C 2.216 178.541 176.300 0.042 0.000 0.978 118 D CA 1.546 55.567 54.000 0.034 0.000 0.829 118 D CB -0.253 40.563 40.800 0.027 0.000 0.981 118 D HN 0.100 nan 8.370 nan 0.000 0.464 119 S N 0.219 115.947 115.700 0.048 0.000 2.423 119 S HA 0.001 4.469 4.470 -0.003 0.000 0.231 119 S C 2.056 176.705 174.600 0.081 0.000 1.014 119 S CA 0.944 59.178 58.200 0.056 0.000 0.965 119 S CB -0.175 63.066 63.200 0.069 0.000 0.785 119 S HN 0.217 nan 8.310 nan 0.000 0.495 120 A N 1.766 124.634 122.820 0.081 0.000 1.854 120 A HA 0.130 4.448 4.320 -0.003 0.000 0.214 120 A C 2.408 180.052 177.584 0.101 0.000 1.192 120 A CA 1.423 53.519 52.037 0.099 0.000 0.611 120 A CB -1.200 17.844 19.000 0.074 0.000 0.832 120 A HN 0.409 nan 8.150 nan 0.000 0.442 121 V N 0.890 120.849 119.914 0.076 0.000 2.282 121 V HA -0.284 3.834 4.120 -0.003 0.000 0.249 121 V C 2.463 178.606 176.094 0.081 0.000 1.057 121 V CA 2.582 64.925 62.300 0.072 0.000 1.032 121 V CB -0.766 31.088 31.823 0.052 0.000 0.645 121 V HN 0.675 nan 8.190 nan 0.000 0.447 122 D N -0.017 120.424 120.400 0.068 0.000 2.084 122 D HA -0.182 4.456 4.640 -0.003 0.000 0.194 122 D C 2.201 178.551 176.300 0.083 0.000 0.990 122 D CA 1.676 55.708 54.000 0.054 0.000 0.826 122 D CB -0.118 40.698 40.800 0.026 0.000 0.971 122 D HN 0.571 nan 8.370 nan 0.000 0.453 123 E N -0.392 119.883 120.200 0.125 0.000 2.150 123 E HA -0.084 4.264 4.350 -0.003 0.000 0.193 123 E C 2.353 179.189 176.600 0.394 0.000 0.985 123 E CA 0.395 56.940 56.400 0.240 0.000 0.814 123 E CB 0.071 29.944 29.700 0.288 0.000 0.752 123 E HN 0.424 nan 8.360 nan 0.000 0.466 124 I N 1.074 121.829 120.570 0.309 0.000 2.315 124 I HA -0.234 3.934 4.170 -0.003 0.000 0.248 124 I C 2.559 178.886 176.117 0.349 0.000 1.117 124 I CA 1.064 62.583 61.300 0.366 0.000 1.404 124 I CB -0.316 37.806 38.000 0.204 0.000 1.071 124 I HN 0.126 nan 8.210 nan 0.000 0.419 125 S N 1.221 117.043 115.700 0.204 0.000 2.402 125 S HA -0.104 4.364 4.470 -0.003 0.000 0.229 125 S C 1.967 176.621 174.600 0.091 0.000 1.021 125 S CA 0.761 59.045 58.200 0.140 0.000 0.974 125 S CB -0.737 62.509 63.200 0.077 0.000 0.800 125 S HN 0.386 nan 8.310 nan 0.000 0.484 126 I N -0.162 120.429 120.570 0.035 0.000 2.113 126 I HA -0.142 4.026 4.170 -0.003 0.000 0.238 126 I C 2.311 178.271 176.117 -0.261 0.000 1.070 126 I CA 1.615 62.803 61.300 -0.187 0.000 1.332 126 I CB -0.427 37.362 38.000 -0.351 0.000 1.044 126 I HN 0.361 nan 8.210 nan 0.000 0.402 127 W N -0.368 120.965 121.300 0.055 0.000 2.770 127 W HA 0.067 4.726 4.660 -0.001 0.000 0.256 127 W C 0.360 176.668 176.519 -0.353 0.000 1.291 127 W CA -0.040 57.239 57.345 -0.111 0.000 1.396 127 W CB 0.027 29.432 29.460 -0.091 0.000 1.114 127 W HN -0.094 nan 8.180 nan 0.000 0.637 128 F N -0.163 119.956 119.950 0.281 0.000 2.794 128 F HA 0.289 4.814 4.527 -0.004 0.000 0.353 128 F C -1.906 173.964 175.800 0.117 0.000 1.371 128 F CA -1.918 56.199 58.000 0.194 0.000 1.173 128 F CB 0.708 39.811 39.000 0.172 0.000 1.693 128 F HN -0.268 nan 8.300 nan 0.000 0.606 129 P HA -0.102 nan 4.420 nan 0.000 0.221 129 P C 0.763 178.130 177.300 0.112 0.000 1.150 129 P CA 0.841 64.010 63.100 0.116 0.000 0.800 129 P CB 0.391 32.126 31.700 0.059 0.000 0.787 130 E N 0.000 120.278 120.200 0.129 0.000 2.725 130 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 130 E CA 0.000 56.461 56.400 0.101 0.000 0.976 130 E CB 0.000 29.765 29.700 0.109 0.000 0.812 130 E HN 0.000 nan 8.360 nan 0.000 0.440