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 1jd3_1_A DATA FIRST_RESID 1 DATA SEQUENCE SHPALTQLRA LRYSKEIPAL DPQLLDWLLL EDSMTKRFEQ QGKTVSVTMI DATA SEQUENCE REGFVEQNEI PEELPLLPKE SRYWLREILL SADGEPWLAA RTVVPVSTLS DATA SEQUENCE GPELALQKLG KTPLGRYLFT SSTLTRDFIE IGRDAGLWGR RSRLRLSGKP DATA SEQUENCE LLLTELFLPA SPLY 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.671 174.600 0.118 0.000 1.055 1 S CA 0.000 58.228 58.200 0.047 0.000 1.107 1 S CB 0.000 63.212 63.200 0.021 0.000 0.593 2 H N -0.055 119.008 119.070 -0.011 0.000 3.093 2 H HA 0.367 4.917 4.556 -0.010 0.000 0.312 2 H C -2.477 172.846 175.328 -0.008 0.000 1.213 2 H CA -0.857 55.186 56.048 -0.008 0.000 1.366 2 H CB 1.687 31.447 29.762 -0.005 0.000 1.998 2 H HN 0.346 nan 8.280 nan 0.000 0.522 3 P HA -0.134 nan 4.420 nan 0.000 0.216 3 P C 1.050 178.453 177.300 0.171 0.000 1.150 3 P CA 1.930 65.020 63.100 -0.016 0.000 0.837 3 P CB -0.086 31.533 31.700 -0.135 0.000 0.786 4 A N 0.196 123.300 122.820 0.473 0.000 1.933 4 A HA -0.116 4.198 4.320 -0.010 0.000 0.218 4 A C 2.258 179.908 177.584 0.109 0.000 1.175 4 A CA 1.188 53.351 52.037 0.211 0.000 0.628 4 A CB -1.374 17.693 19.000 0.111 0.000 0.814 4 A HN 0.062 nan 8.150 nan 0.000 0.444 5 L N -0.211 121.084 121.223 0.120 0.000 2.201 5 L HA -0.098 4.236 4.340 -0.010 0.000 0.212 5 L C 2.532 179.431 176.870 0.048 0.000 1.105 5 L CA 2.119 56.991 54.840 0.054 0.000 0.775 5 L CB -1.837 40.247 42.059 0.043 0.000 0.913 5 L HN 0.360 nan 8.230 nan 0.000 0.440 6 T N -0.734 113.854 114.554 0.057 0.000 2.777 6 T HA -0.181 4.163 4.350 -0.010 0.000 0.266 6 T C 1.915 176.628 174.700 0.020 0.000 1.040 6 T CA 1.106 63.224 62.100 0.030 0.000 1.141 6 T CB 0.027 68.907 68.868 0.020 0.000 0.868 6 T HN 0.378 nan 8.240 nan 0.000 0.444 7 Q N 0.424 120.238 119.800 0.024 0.000 2.119 7 Q HA 0.041 4.375 4.340 -0.010 0.000 0.201 7 Q C 2.340 178.345 176.000 0.008 0.000 0.972 7 Q CA 0.929 56.736 55.803 0.007 0.000 0.847 7 Q CB -0.346 28.395 28.738 0.005 0.000 0.903 7 Q HN 0.425 nan 8.270 nan 0.000 0.433 8 L N 0.765 122.003 121.223 0.025 0.000 2.042 8 L HA -0.208 4.126 4.340 -0.010 0.000 0.210 8 L C 2.148 179.049 176.870 0.051 0.000 1.076 8 L CA 1.493 56.355 54.840 0.037 0.000 0.749 8 L CB -0.023 42.057 42.059 0.035 0.000 0.893 8 L HN 0.070 nan 8.230 nan 0.000 0.432 9 R N -0.380 120.144 120.500 0.041 0.000 2.237 9 R HA -0.025 4.309 4.340 -0.010 0.000 0.219 9 R C 1.909 178.234 176.300 0.041 0.000 1.080 9 R CA 0.825 56.954 56.100 0.049 0.000 0.995 9 R CB -0.281 30.038 30.300 0.031 0.000 0.875 9 R HN 0.500 nan 8.270 nan 0.000 0.462 10 A N 0.845 123.672 122.820 0.010 0.000 2.238 10 A HA 0.143 4.457 4.320 -0.010 0.000 0.210 10 A C 0.849 178.392 177.584 -0.068 0.000 1.179 10 A CA -0.220 51.807 52.037 -0.017 0.000 0.827 10 A CB 0.051 19.035 19.000 -0.028 0.000 0.856 10 A HN 0.099 nan 8.150 nan 0.000 0.488 11 L N 1.128 122.288 121.223 -0.105 0.000 2.593 11 L HA -0.009 4.325 4.340 -0.010 0.000 0.287 11 L C 0.393 177.002 176.870 -0.436 0.000 1.243 11 L CA 0.474 55.138 54.840 -0.295 0.000 0.890 11 L CB 0.189 42.020 42.059 -0.380 0.000 1.134 11 L HN 0.333 nan 8.230 nan 0.000 0.502 12 R N 3.313 123.549 120.500 -0.439 0.000 2.393 12 R HA 0.411 4.745 4.340 -0.010 0.000 0.315 12 R C -1.317 174.742 176.300 -0.402 0.000 0.952 12 R CA -0.792 55.129 56.100 -0.299 0.000 0.842 12 R CB 1.314 31.536 30.300 -0.130 0.000 1.163 12 R HN 0.345 nan 8.270 nan 0.000 0.450 13 Y N 0.576 120.909 120.300 0.055 0.000 2.335 13 Y HA 0.239 4.783 4.550 -0.010 0.000 0.323 13 Y C 0.974 176.903 175.900 0.050 0.000 1.224 13 Y CA -0.340 57.797 58.100 0.061 0.000 1.241 13 Y CB 1.636 40.136 38.460 0.066 0.000 1.235 13 Y HN 0.516 nan 8.280 nan 0.000 0.492 14 S N 0.663 116.483 115.700 0.199 0.000 2.501 14 S HA 0.322 4.786 4.470 -0.010 0.000 0.301 14 S C 0.455 175.114 174.600 0.098 0.000 1.096 14 S CA -1.046 57.226 58.200 0.121 0.000 1.063 14 S CB 1.779 65.034 63.200 0.090 0.000 1.042 14 S HN 0.802 nan 8.310 nan 0.000 0.494 15 K N 1.442 121.886 120.400 0.073 0.000 2.063 15 K HA -0.096 4.218 4.320 -0.010 0.000 0.208 15 K C 0.628 177.229 176.600 0.002 0.000 1.048 15 K CA 1.308 57.620 56.287 0.042 0.000 0.928 15 K CB -0.184 32.347 32.500 0.051 0.000 0.713 15 K HN 0.743 nan 8.250 nan 0.000 0.442 16 E N 1.039 121.249 120.200 0.016 0.000 2.191 16 E HA 0.249 4.593 4.350 -0.010 0.000 0.278 16 E C -0.882 175.721 176.600 0.004 0.000 0.972 16 E CA -0.739 55.662 56.400 0.002 0.000 0.804 16 E CB 0.982 30.689 29.700 0.011 0.000 1.110 16 E HN 0.174 nan 8.360 nan 0.000 0.394 17 I N 6.536 127.096 120.570 -0.016 0.000 2.598 17 I HA 0.094 4.258 4.170 -0.010 0.000 0.284 17 I C -1.542 174.571 176.117 -0.007 0.000 1.140 17 I CA -1.460 59.831 61.300 -0.014 0.000 1.420 17 I CB 0.328 38.305 38.000 -0.038 0.000 1.387 17 I HN 0.492 nan 8.210 nan 0.000 0.553 18 P HA 0.095 nan 4.420 nan 0.000 0.272 18 P C -0.685 176.597 177.300 -0.030 0.000 1.223 18 P CA -0.537 62.569 63.100 0.010 0.000 0.784 18 P CB 0.985 32.718 31.700 0.056 0.000 0.923 19 A N 3.931 126.739 122.820 -0.020 0.000 3.037 19 A HA 0.289 4.603 4.320 -0.010 0.000 0.272 19 A C 0.758 178.314 177.584 -0.047 0.000 1.723 19 A CA -0.398 51.619 52.037 -0.033 0.000 1.413 19 A CB -1.353 17.637 19.000 -0.016 0.000 1.112 19 A HN 0.468 nan 8.150 nan 0.000 0.606 20 L N 0.996 122.163 121.223 -0.094 0.000 2.479 20 L HA 0.253 4.587 4.340 -0.010 0.000 0.249 20 L C 0.664 177.463 176.870 -0.118 0.000 1.178 20 L CA -1.023 53.734 54.840 -0.138 0.000 0.811 20 L CB 0.466 42.351 42.059 -0.291 0.000 1.187 20 L HN 0.663 nan 8.230 nan 0.000 0.480 21 D N 0.724 121.053 120.400 -0.118 0.000 2.382 21 D HA 0.015 4.649 4.640 -0.010 0.000 0.240 21 D C -1.974 174.264 176.300 -0.104 0.000 1.146 21 D CA -1.420 52.528 54.000 -0.088 0.000 0.897 21 D CB 0.797 41.557 40.800 -0.066 0.000 1.197 21 D HN 0.266 nan 8.370 nan 0.000 0.432 22 P HA -0.233 nan 4.420 nan 0.000 0.216 22 P C 1.247 178.505 177.300 -0.070 0.000 1.150 22 P CA 1.381 64.438 63.100 -0.072 0.000 0.843 22 P CB 0.283 31.951 31.700 -0.054 0.000 0.787 23 Q N -0.629 119.139 119.800 -0.052 0.000 2.084 23 Q HA -0.116 4.218 4.340 -0.010 0.000 0.202 23 Q C 2.301 178.318 176.000 0.028 0.000 0.978 23 Q CA 0.961 56.760 55.803 -0.008 0.000 0.844 23 Q CB -1.139 27.606 28.738 0.011 0.000 0.898 23 Q HN 0.255 nan 8.270 nan 0.000 0.426 24 L N 0.357 121.525 121.223 -0.092 0.000 2.109 24 L HA -0.068 4.266 4.340 -0.010 0.000 0.207 24 L C 2.066 178.812 176.870 -0.206 0.000 1.086 24 L CA 1.317 56.028 54.840 -0.216 0.000 0.760 24 L CB -0.539 41.266 42.059 -0.422 0.000 0.910 24 L HN 0.118 nan 8.230 nan 0.000 0.437 25 L N -0.762 120.355 121.223 -0.176 0.000 2.156 25 L HA -0.171 4.163 4.340 -0.010 0.000 0.208 25 L C 2.178 178.990 176.870 -0.095 0.000 1.095 25 L CA 1.376 56.126 54.840 -0.150 0.000 0.770 25 L CB -0.573 41.411 42.059 -0.125 0.000 0.914 25 L HN 0.331 nan 8.230 nan 0.000 0.439 26 D N -0.589 119.760 120.400 -0.086 0.000 2.123 26 D HA -0.240 4.394 4.640 -0.010 0.000 0.196 26 D C 1.978 178.206 176.300 -0.119 0.000 0.992 26 D CA 1.598 55.528 54.000 -0.117 0.000 0.833 26 D CB -0.058 40.643 40.800 -0.165 0.000 0.954 26 D HN 0.208 nan 8.370 nan 0.000 0.455 27 W N 0.145 121.340 121.300 -0.175 0.000 2.379 27 W HA 0.013 4.667 4.660 -0.011 0.000 0.307 27 W C 2.284 178.680 176.519 -0.205 0.000 1.200 27 W CA 0.458 57.688 57.345 -0.192 0.000 1.297 27 W CB -0.428 28.849 29.460 -0.306 0.000 1.140 27 W HN 0.021 nan 8.180 nan 0.000 0.507 28 L N -0.276 120.935 121.223 -0.020 0.000 2.201 28 L HA -0.128 4.206 4.340 -0.010 0.000 0.212 28 L C 1.735 178.621 176.870 0.025 0.000 1.105 28 L CA 0.920 55.732 54.840 -0.047 0.000 0.775 28 L CB -0.541 41.430 42.059 -0.147 0.000 0.913 28 L HN 0.013 nan 8.230 nan 0.000 0.440 29 L N -0.575 120.644 121.223 -0.007 0.000 2.607 29 L HA 0.127 4.461 4.340 -0.010 0.000 0.228 29 L C 0.468 177.340 176.870 0.003 0.000 1.123 29 L CA -0.641 54.196 54.840 -0.005 0.000 0.890 29 L CB 0.071 42.109 42.059 -0.034 0.000 1.103 29 L HN 0.101 nan 8.230 nan 0.000 0.468 30 L N 1.513 122.743 121.223 0.012 0.000 2.653 30 L HA -0.130 4.204 4.340 -0.010 0.000 0.288 30 L C 0.897 177.780 176.870 0.022 0.000 1.243 30 L CA 0.860 55.700 54.840 0.001 0.000 0.906 30 L CB 0.116 42.188 42.059 0.023 0.000 1.154 30 L HN 0.206 nan 8.230 nan 0.000 0.498 31 E N 3.778 123.983 120.200 0.008 0.000 2.452 31 E HA 0.149 4.493 4.350 -0.010 0.000 0.293 31 E C -0.720 175.899 176.600 0.032 0.000 1.535 31 E CA -0.029 56.383 56.400 0.019 0.000 1.816 31 E CB -0.117 29.589 29.700 0.010 0.000 1.494 31 E HN 0.526 nan 8.360 nan 0.000 0.464 32 D N -0.326 120.102 120.400 0.046 0.000 2.764 32 D HA 0.036 4.670 4.640 -0.010 0.000 0.293 32 D C -0.453 175.889 176.300 0.070 0.000 1.287 32 D CA -0.413 53.623 54.000 0.061 0.000 0.768 32 D CB 0.942 41.780 40.800 0.062 0.000 1.288 32 D HN 0.085 nan 8.370 nan 0.000 0.426 33 S N -0.119 115.628 115.700 0.078 0.000 2.626 33 S HA 0.229 4.693 4.470 -0.010 0.000 0.257 33 S C 1.239 175.852 174.600 0.022 0.000 1.288 33 S CA -0.453 57.785 58.200 0.063 0.000 0.980 33 S CB 0.491 63.740 63.200 0.081 0.000 0.975 33 S HN 0.476 nan 8.310 nan 0.000 0.577 34 M N 0.557 120.110 119.600 -0.079 0.000 2.495 34 M HA 0.080 4.554 4.480 -0.010 0.000 0.237 34 M C 1.743 177.817 176.300 -0.376 0.000 1.131 34 M CA 0.292 55.399 55.300 -0.322 0.000 1.032 34 M CB -1.798 30.332 32.600 -0.783 0.000 1.513 34 M HN 0.790 nan 8.290 nan 0.000 0.488 35 T N 1.195 115.688 114.554 -0.103 0.000 2.607 35 T HA -0.160 4.184 4.350 -0.010 0.000 0.267 35 T C 1.947 176.669 174.700 0.035 0.000 1.049 35 T CA 1.429 63.539 62.100 0.017 0.000 1.162 35 T CB 0.058 69.012 68.868 0.142 0.000 0.863 35 T HN 0.252 nan 8.240 nan 0.000 0.424 36 K N 0.639 121.049 120.400 0.017 0.000 2.155 36 K HA 0.139 4.453 4.320 -0.010 0.000 0.203 36 K C 2.421 179.059 176.600 0.064 0.000 1.052 36 K CA 0.457 56.742 56.287 -0.003 0.000 0.948 36 K CB -0.232 32.245 32.500 -0.039 0.000 0.728 36 K HN 0.133 nan 8.250 nan 0.000 0.448 37 R N 0.203 120.746 120.500 0.072 0.000 2.096 37 R HA -0.038 4.296 4.340 -0.010 0.000 0.235 37 R C 2.078 178.655 176.300 0.462 0.000 1.127 37 R CA 0.980 57.160 56.100 0.134 0.000 0.968 37 R CB -0.215 30.110 30.300 0.042 0.000 0.861 37 R HN 0.121 nan 8.270 nan 0.000 0.440 38 F N 1.103 121.264 119.950 0.353 0.000 2.206 38 F HA -0.033 4.488 4.527 -0.010 0.000 0.298 38 F C 2.208 178.143 175.800 0.226 0.000 1.090 38 F CA 0.611 58.868 58.000 0.428 0.000 1.323 38 F CB -0.812 38.423 39.000 0.391 0.000 1.028 38 F HN 0.067 nan 8.300 nan 0.000 0.492 39 E N -0.123 120.263 120.200 0.310 0.000 2.153 39 E HA -0.275 4.069 4.350 -0.010 0.000 0.194 39 E C 2.126 178.805 176.600 0.132 0.000 0.988 39 E CA 1.053 57.536 56.400 0.139 0.000 0.811 39 E CB -0.298 29.430 29.700 0.046 0.000 0.746 39 E HN 0.477 nan 8.360 nan 0.000 0.466 40 Q N 0.523 120.419 119.800 0.160 0.000 2.226 40 Q HA -0.190 4.144 4.340 -0.010 0.000 0.204 40 Q C 1.566 177.662 176.000 0.160 0.000 0.975 40 Q CA 0.918 56.795 55.803 0.122 0.000 0.866 40 Q CB 0.222 29.015 28.738 0.092 0.000 0.915 40 Q HN 0.191 nan 8.270 nan 0.000 0.440 41 Q N -0.673 119.282 119.800 0.258 0.000 2.515 41 Q HA 0.034 4.368 4.340 -0.010 0.000 0.214 41 Q C 0.642 176.747 176.000 0.175 0.000 0.971 41 Q CA 0.934 56.898 55.803 0.268 0.000 0.952 41 Q CB 0.277 29.279 28.738 0.440 0.000 0.999 41 Q HN 0.539 nan 8.270 nan 0.000 0.524 42 G N 1.233 110.102 108.800 0.116 0.000 2.248 42 G HA2 -0.187 3.767 3.960 -0.010 0.000 0.252 42 G HA3 -0.187 3.767 3.960 -0.010 0.000 0.252 42 G C -0.293 174.627 174.900 0.033 0.000 1.085 42 G CA -0.123 45.016 45.100 0.066 0.000 0.845 42 G HN 0.078 nan 8.290 nan 0.000 0.494 43 K N -0.448 119.960 120.400 0.012 0.000 2.482 43 K HA 0.676 4.990 4.320 -0.010 0.000 0.257 43 K C -0.341 176.220 176.600 -0.065 0.000 0.969 43 K CA -0.691 55.552 56.287 -0.074 0.000 0.842 43 K CB 1.766 34.133 32.500 -0.222 0.000 1.359 43 K HN 0.073 nan 8.250 nan 0.000 0.441 44 T N 1.036 115.533 114.554 -0.095 0.000 2.845 44 T HA 0.375 4.719 4.350 -0.010 0.000 0.288 44 T C -0.401 174.243 174.700 -0.094 0.000 0.980 44 T CA -0.410 61.648 62.100 -0.070 0.000 1.071 44 T CB 0.939 69.769 68.868 -0.063 0.000 0.941 44 T HN 0.128 nan 8.240 nan 0.000 0.487 45 V N 3.851 123.740 119.914 -0.042 0.000 2.513 45 V HA 0.732 4.846 4.120 -0.010 0.000 0.299 45 V C -0.027 176.066 176.094 -0.002 0.000 1.035 45 V CA -0.614 61.675 62.300 -0.018 0.000 0.889 45 V CB 1.952 33.820 31.823 0.076 0.000 0.988 45 V HN 1.072 nan 8.190 nan 0.000 0.440 46 S N 3.404 119.101 115.700 -0.004 0.000 2.569 46 S HA 0.818 5.282 4.470 -0.010 0.000 0.280 46 S C -1.130 173.486 174.600 0.027 0.000 1.111 46 S CA -0.785 57.421 58.200 0.010 0.000 0.887 46 S CB 1.956 65.151 63.200 -0.008 0.000 1.095 46 S HN 0.370 nan 8.310 nan 0.000 0.476 47 V N 1.762 121.697 119.914 0.034 0.000 2.435 47 V HA 0.571 4.685 4.120 -0.010 0.000 0.290 47 V C -0.082 176.025 176.094 0.021 0.000 1.030 47 V CA -0.351 61.971 62.300 0.036 0.000 0.881 47 V CB 1.764 33.617 31.823 0.048 0.000 0.983 47 V HN 1.048 nan 8.190 nan 0.000 0.445 48 T N 5.979 120.538 114.554 0.009 0.000 2.758 48 T HA 0.415 4.759 4.350 -0.010 0.000 0.285 48 T C -0.195 174.502 174.700 -0.005 0.000 0.981 48 T CA -0.287 61.814 62.100 0.001 0.000 0.965 48 T CB 0.952 69.814 68.868 -0.011 0.000 0.927 48 T HN 0.564 nan 8.240 nan 0.000 0.448 49 M N 5.281 124.884 119.600 0.006 0.000 2.146 49 M HA 0.299 4.773 4.480 -0.010 0.000 0.352 49 M C 0.252 176.547 176.300 -0.008 0.000 1.343 49 M CA -0.410 54.891 55.300 0.002 0.000 1.115 49 M CB -0.013 32.596 32.600 0.016 0.000 1.657 49 M HN 0.460 nan 8.290 nan 0.000 0.471 50 I N 2.881 123.436 120.570 -0.025 0.000 2.810 50 I HA 0.241 4.404 4.170 -0.010 0.000 0.262 50 I C 0.647 176.748 176.117 -0.027 0.000 1.131 50 I CA 0.794 62.083 61.300 -0.018 0.000 1.453 50 I CB -0.555 37.426 38.000 -0.032 0.000 1.161 50 I HN 0.688 nan 8.210 nan 0.000 0.444 51 R N 0.556 121.021 120.500 -0.058 0.000 2.579 51 R HA 0.376 4.710 4.340 -0.010 0.000 0.260 51 R C -1.372 174.825 176.300 -0.170 0.000 1.103 51 R CA -0.341 55.701 56.100 -0.096 0.000 0.942 51 R CB 2.203 32.445 30.300 -0.096 0.000 1.251 51 R HN 0.020 nan 8.270 nan 0.000 0.450 52 E N 1.831 121.886 120.200 -0.241 0.000 2.290 52 E HA 0.616 4.960 4.350 -0.010 0.000 0.274 52 E C -1.356 174.815 176.600 -0.715 0.000 0.889 52 E CA -0.639 55.486 56.400 -0.459 0.000 0.760 52 E CB 2.243 31.853 29.700 -0.151 0.000 1.206 52 E HN 0.883 nan 8.360 nan 0.000 0.419 53 G N 2.073 110.031 108.800 -1.403 0.000 2.321 53 G HA2 0.197 4.151 3.960 -0.010 0.000 0.298 53 G HA3 0.197 4.151 3.960 -0.010 0.000 0.298 53 G C -1.649 172.692 174.900 -0.932 0.000 1.385 53 G CA -1.033 43.429 45.100 -1.063 0.000 0.856 53 G HN 0.322 nan 8.290 nan 0.000 0.584 54 F N 0.277 120.148 119.950 -0.131 0.000 2.399 54 F HA 0.597 5.122 4.527 -0.004 0.000 0.342 54 F C 1.155 176.961 175.800 0.009 0.000 1.106 54 F CA 0.073 58.114 58.000 0.068 0.000 1.196 54 F CB 1.771 40.878 39.000 0.178 0.000 1.163 54 F HN 0.469 nan 8.300 nan 0.000 0.547 55 V N -0.683 119.375 119.914 0.240 0.000 3.167 55 V HA 0.650 4.764 4.120 -0.010 0.000 0.310 55 V C -0.835 175.409 176.094 0.251 0.000 1.207 55 V CA -1.071 61.328 62.300 0.166 0.000 1.059 55 V CB 1.932 33.793 31.823 0.063 0.000 1.079 55 V HN 0.734 nan 8.190 nan 0.000 0.446 56 E N -0.236 120.077 120.200 0.189 0.000 2.259 56 E HA 0.387 4.731 4.350 -0.010 0.000 0.257 56 E C 0.386 177.105 176.600 0.198 0.000 0.998 56 E CA -0.777 55.751 56.400 0.213 0.000 0.866 56 E CB 1.841 31.614 29.700 0.122 0.000 1.220 56 E HN 0.721 nan 8.360 nan 0.000 0.415 57 Q N 0.643 120.570 119.800 0.211 0.000 2.152 57 Q HA -0.264 4.070 4.340 -0.010 0.000 0.206 57 Q C 1.756 177.761 176.000 0.008 0.000 0.985 57 Q CA 2.203 58.068 55.803 0.104 0.000 0.863 57 Q CB -0.510 28.308 28.738 0.134 0.000 0.904 57 Q HN 0.584 nan 8.270 nan 0.000 0.422 58 N N 0.133 118.849 118.700 0.027 0.000 2.272 58 N HA -0.199 4.535 4.740 -0.010 0.000 0.185 58 N C 1.248 176.752 175.510 -0.011 0.000 1.014 58 N CA 0.916 53.970 53.050 0.007 0.000 0.870 58 N CB -0.091 38.407 38.487 0.017 0.000 0.975 58 N HN 0.268 nan 8.380 nan 0.000 0.433 59 E N 0.515 120.707 120.200 -0.013 0.000 2.435 59 E HA 0.027 4.370 4.350 -0.010 0.000 0.195 59 E C 0.852 177.411 176.600 -0.067 0.000 1.029 59 E CA 0.428 56.810 56.400 -0.030 0.000 0.865 59 E CB 0.164 29.855 29.700 -0.016 0.000 0.833 59 E HN 0.730 nan 8.360 nan 0.000 0.510 60 I N -2.503 117.998 120.570 -0.114 0.000 3.158 60 I HA 0.249 4.413 4.170 -0.010 0.000 0.344 60 I C -1.948 174.084 176.117 -0.140 0.000 1.459 60 I CA -1.621 59.580 61.300 -0.165 0.000 0.956 60 I CB 0.674 38.479 38.000 -0.325 0.000 1.793 60 I HN -0.243 nan 8.210 nan 0.000 0.522 61 P HA -0.210 nan 4.420 nan 0.000 0.216 61 P C 1.114 178.387 177.300 -0.045 0.000 1.150 61 P CA 1.699 64.768 63.100 -0.053 0.000 0.843 61 P CB 0.439 32.124 31.700 -0.026 0.000 0.787 62 E N -0.305 119.875 120.200 -0.034 0.000 2.158 62 E HA -0.126 4.218 4.350 -0.010 0.000 0.191 62 E C 1.953 178.525 176.600 -0.046 0.000 0.982 62 E CA 0.929 57.322 56.400 -0.012 0.000 0.823 62 E CB -0.216 29.501 29.700 0.027 0.000 0.766 62 E HN 0.344 nan 8.360 nan 0.000 0.468 63 E N -0.040 120.107 120.200 -0.088 0.000 2.250 63 E HA -0.036 4.308 4.350 -0.010 0.000 0.192 63 E C 1.621 178.136 176.600 -0.142 0.000 0.986 63 E CA -0.011 56.320 56.400 -0.115 0.000 0.849 63 E CB 0.018 29.636 29.700 -0.137 0.000 0.797 63 E HN 0.047 nan 8.360 nan 0.000 0.482 64 L N 1.399 122.523 121.223 -0.165 0.000 2.051 64 L HA -0.165 4.169 4.340 -0.010 0.000 0.214 64 L C -0.997 175.824 176.870 -0.081 0.000 1.076 64 L CA 2.025 56.778 54.840 -0.145 0.000 0.758 64 L CB -0.900 41.085 42.059 -0.124 0.000 0.890 64 L HN 0.107 nan 8.230 nan 0.000 0.433 65 P HA -0.092 nan 4.420 nan 0.000 0.225 65 P C 1.343 178.581 177.300 -0.104 0.000 1.148 65 P CA 1.228 64.288 63.100 -0.066 0.000 0.779 65 P CB 0.040 31.709 31.700 -0.051 0.000 0.780 66 L N -2.854 118.287 121.223 -0.137 0.000 2.640 66 L HA 0.225 4.559 4.340 -0.010 0.000 0.230 66 L C 0.682 177.463 176.870 -0.148 0.000 1.123 66 L CA 0.075 54.788 54.840 -0.212 0.000 0.900 66 L CB -0.009 41.873 42.059 -0.295 0.000 1.146 66 L HN -0.088 nan 8.230 nan 0.000 0.484 67 L N -1.045 120.135 121.223 -0.072 0.000 2.303 67 L HA 0.563 4.897 4.340 -0.010 0.000 0.256 67 L C -2.332 174.568 176.870 0.050 0.000 1.034 67 L CA -2.051 52.790 54.840 0.002 0.000 0.832 67 L CB 1.801 43.898 42.059 0.063 0.000 1.403 67 L HN -0.272 nan 8.230 nan 0.000 0.419 68 P HA 0.086 nan 4.420 nan 0.000 0.269 68 P C -1.451 175.932 177.300 0.137 0.000 1.215 68 P CA -0.332 62.810 63.100 0.070 0.000 0.780 68 P CB 0.378 32.103 31.700 0.042 0.000 0.898 69 K N 2.672 123.131 120.400 0.099 0.000 2.248 69 K HA 0.372 4.686 4.320 -0.010 0.000 0.281 69 K C 0.380 177.026 176.600 0.076 0.000 1.054 69 K CA -0.065 56.304 56.287 0.137 0.000 0.903 69 K CB 1.387 33.936 32.500 0.081 0.000 1.077 69 K HN 0.508 nan 8.250 nan 0.000 0.474 70 E N 0.343 120.580 120.200 0.062 0.000 2.445 70 E HA 0.252 4.596 4.350 -0.010 0.000 0.273 70 E C 0.088 176.628 176.600 -0.099 0.000 0.961 70 E CA -0.686 55.652 56.400 -0.104 0.000 0.807 70 E CB 1.569 31.091 29.700 -0.297 0.000 1.362 70 E HN 0.278 nan 8.360 nan 0.000 0.453 71 S N -0.123 115.506 115.700 -0.118 0.000 2.461 71 S HA 0.050 4.514 4.470 -0.010 0.000 0.228 71 S C 0.462 175.022 174.600 -0.067 0.000 1.005 71 S CA 0.725 58.891 58.200 -0.057 0.000 0.942 71 S CB 0.157 63.326 63.200 -0.052 0.000 0.776 71 S HN 0.262 nan 8.310 nan 0.000 0.514 72 R N -0.795 119.566 120.500 -0.232 0.000 2.710 72 R HA 0.527 4.861 4.340 -0.010 0.000 0.270 72 R C -2.193 173.892 176.300 -0.358 0.000 1.021 72 R CA -0.582 55.464 56.100 -0.090 0.000 0.889 72 R CB 1.232 31.526 30.300 -0.009 0.000 1.243 72 R HN 0.099 nan 8.270 nan 0.000 0.464 73 Y N 0.159 120.604 120.300 0.243 0.000 2.581 73 Y HA 0.396 4.941 4.550 -0.007 0.000 0.345 73 Y C -0.958 175.116 175.900 0.290 0.000 1.036 73 Y CA -0.726 57.513 58.100 0.231 0.000 1.042 73 Y CB 1.702 40.228 38.460 0.111 0.000 1.289 73 Y HN 0.451 nan 8.280 nan 0.000 0.471 74 W N 4.875 126.275 121.300 0.166 0.000 2.391 74 W HA 0.602 5.256 4.660 -0.010 0.000 0.311 74 W C -1.941 174.568 176.519 -0.017 0.000 1.087 74 W CA -0.873 56.405 57.345 -0.112 0.000 1.209 74 W CB 1.492 30.833 29.460 -0.198 0.000 1.273 74 W HN 0.502 nan 8.180 nan 0.000 0.482 75 L N 7.333 128.174 121.223 -0.638 0.000 2.341 75 L HA 0.553 4.887 4.340 -0.010 0.000 0.278 75 L C -0.878 175.622 176.870 -0.617 0.000 1.005 75 L CA -0.751 53.833 54.840 -0.427 0.000 0.818 75 L CB 1.695 43.569 42.059 -0.308 0.000 1.259 75 L HN 0.556 nan 8.230 nan 0.000 0.418 76 R N 3.968 124.297 120.500 -0.285 0.000 2.502 76 R HA 0.506 4.840 4.340 -0.010 0.000 0.298 76 R C -1.377 174.870 176.300 -0.088 0.000 1.018 76 R CA -0.376 55.620 56.100 -0.173 0.000 0.899 76 R CB 1.244 31.558 30.300 0.024 0.000 1.181 76 R HN 0.781 nan 8.270 nan 0.000 0.444 77 E N 5.374 125.521 120.200 -0.089 0.000 2.218 77 E HA 0.327 4.671 4.350 -0.010 0.000 0.263 77 E C -0.766 175.807 176.600 -0.046 0.000 0.879 77 E CA -0.781 55.584 56.400 -0.059 0.000 0.762 77 E CB 1.839 31.501 29.700 -0.064 0.000 1.166 77 E HN 0.534 nan 8.360 nan 0.000 0.415 78 I N -0.659 119.889 120.570 -0.036 0.000 3.145 78 I HA 0.547 4.711 4.170 -0.010 0.000 0.313 78 I C -1.473 174.607 176.117 -0.061 0.000 1.122 78 I CA -1.021 60.258 61.300 -0.035 0.000 0.987 78 I CB 1.432 39.434 38.000 0.004 0.000 1.236 78 I HN 0.354 nan 8.210 nan 0.000 0.453 79 L N 2.964 124.148 121.223 -0.065 0.000 2.341 79 L HA 0.562 4.896 4.340 -0.010 0.000 0.278 79 L C -1.336 175.540 176.870 0.009 0.000 1.005 79 L CA -0.854 53.945 54.840 -0.069 0.000 0.818 79 L CB 1.899 43.872 42.059 -0.144 0.000 1.259 79 L HN 0.582 nan 8.230 nan 0.000 0.418 80 L N 2.795 124.061 121.223 0.072 0.000 2.307 80 L HA 0.473 4.807 4.340 -0.010 0.000 0.284 80 L C -0.226 176.711 176.870 0.113 0.000 1.023 80 L CA 0.297 55.209 54.840 0.121 0.000 0.810 80 L CB 1.836 44.028 42.059 0.222 0.000 1.231 80 L HN 0.466 nan 8.230 nan 0.000 0.423 81 S N 3.125 118.841 115.700 0.025 0.000 2.501 81 S HA 0.854 5.318 4.470 -0.010 0.000 0.301 81 S C -0.547 173.893 174.600 -0.268 0.000 1.096 81 S CA -0.509 57.634 58.200 -0.094 0.000 1.063 81 S CB 1.630 64.784 63.200 -0.075 0.000 1.042 81 S HN 0.826 nan 8.310 nan 0.000 0.494 82 A N 2.449 124.859 122.820 -0.684 0.000 2.256 82 A HA 0.584 4.897 4.320 -0.010 0.000 0.317 82 A C -0.271 176.961 177.584 -0.586 0.000 1.318 82 A CA -0.545 50.940 52.037 -0.919 0.000 0.894 82 A CB -0.113 17.545 19.000 -2.236 0.000 1.165 82 A HN 0.830 nan 8.150 nan 0.000 0.525 83 D N 2.000 122.207 120.400 -0.322 0.000 2.686 83 D HA -0.204 4.429 4.640 -0.010 0.000 0.235 83 D C 1.221 177.434 176.300 -0.145 0.000 1.160 83 D CA 2.634 56.522 54.000 -0.186 0.000 0.645 83 D CB -1.255 39.455 40.800 -0.151 0.000 1.039 83 D HN 1.836 nan 8.370 nan 0.000 0.423 84 G N -0.207 108.512 108.800 -0.136 0.000 2.205 84 G HA2 -0.366 3.588 3.960 -0.010 0.000 0.261 84 G HA3 -0.366 3.588 3.960 -0.010 0.000 0.261 84 G C 0.135 174.992 174.900 -0.071 0.000 0.980 84 G CA 0.468 45.519 45.100 -0.081 0.000 0.632 84 G HN 0.587 nan 8.290 nan 0.000 0.533 85 E N 1.593 121.719 120.200 -0.123 0.000 2.109 85 E HA 0.488 4.832 4.350 -0.010 0.000 0.278 85 E C -2.515 174.087 176.600 0.003 0.000 0.954 85 E CA -2.496 53.885 56.400 -0.031 0.000 0.779 85 E CB 1.420 31.148 29.700 0.047 0.000 1.093 85 E HN 0.108 nan 8.360 nan 0.000 0.401 86 P HA -0.088 nan 4.420 nan 0.000 0.263 86 P C -0.648 176.871 177.300 0.364 0.000 1.195 86 P CA 0.213 63.402 63.100 0.149 0.000 0.762 86 P CB 0.276 32.041 31.700 0.108 0.000 0.799 87 W N 3.715 125.002 121.300 -0.021 0.000 2.873 87 W HA 0.421 5.074 4.660 -0.010 0.000 0.282 87 W C 0.058 176.623 176.519 0.077 0.000 1.118 87 W CA 0.360 57.674 57.345 -0.052 0.000 1.480 87 W CB -0.027 29.244 29.460 -0.315 0.000 0.954 87 W HN 0.176 nan 8.180 nan 0.000 0.591 88 L N -0.310 121.099 121.223 0.310 0.000 2.582 88 L HA 0.755 5.089 4.340 -0.010 0.000 0.257 88 L C -1.388 175.521 176.870 0.066 0.000 0.974 88 L CA -0.738 54.206 54.840 0.173 0.000 0.851 88 L CB 1.370 43.597 42.059 0.281 0.000 1.424 88 L HN -0.228 nan 8.230 nan 0.000 0.412 89 A N 2.735 125.543 122.820 -0.021 0.000 2.374 89 A HA 1.021 5.335 4.320 -0.010 0.000 0.317 89 A C -1.041 176.509 177.584 -0.056 0.000 1.094 89 A CA 0.057 52.069 52.037 -0.042 0.000 0.765 89 A CB 1.706 20.679 19.000 -0.045 0.000 1.268 89 A HN 1.321 nan 8.150 nan 0.000 0.438 90 A N 1.351 124.149 122.820 -0.038 0.000 2.549 90 A HA 0.828 5.142 4.320 -0.010 0.000 0.297 90 A C -0.571 177.004 177.584 -0.015 0.000 1.061 90 A CA -0.611 51.410 52.037 -0.028 0.000 0.690 90 A CB 1.323 20.312 19.000 -0.018 0.000 1.287 90 A HN 1.107 nan 8.150 nan 0.000 0.402 91 R N 1.172 121.670 120.500 -0.004 0.000 2.532 91 R HA 0.666 5.000 4.340 -0.010 0.000 0.297 91 R C -1.508 174.794 176.300 0.003 0.000 0.984 91 R CA -0.042 56.053 56.100 -0.008 0.000 0.884 91 R CB 1.808 32.104 30.300 -0.007 0.000 1.182 91 R HN 0.646 nan 8.270 nan 0.000 0.442 92 T N 3.393 117.949 114.554 0.003 0.000 2.841 92 T HA 0.442 4.786 4.350 -0.010 0.000 0.283 92 T C -1.166 173.549 174.700 0.025 0.000 1.000 92 T CA -0.501 61.616 62.100 0.028 0.000 0.977 92 T CB 1.732 70.637 68.868 0.063 0.000 0.979 92 T HN 0.279 nan 8.240 nan 0.000 0.446 93 V N 3.847 123.784 119.914 0.039 0.000 2.483 93 V HA 0.506 4.620 4.120 -0.010 0.000 0.297 93 V C -0.615 175.562 176.094 0.138 0.000 1.027 93 V CA -0.734 61.601 62.300 0.058 0.000 0.855 93 V CB 1.875 33.683 31.823 -0.026 0.000 0.995 93 V HN 0.740 nan 8.190 nan 0.000 0.424 94 V N 6.823 126.881 119.914 0.240 0.000 2.409 94 V HA 0.439 4.553 4.120 -0.010 0.000 0.291 94 V C -2.492 173.788 176.094 0.311 0.000 1.020 94 V CA -2.296 60.149 62.300 0.243 0.000 0.848 94 V CB 1.897 33.854 31.823 0.223 0.000 0.990 94 V HN 0.672 nan 8.190 nan 0.000 0.430 95 P HA 0.072 nan 4.420 nan 0.000 0.268 95 P C 1.112 178.421 177.300 0.015 0.000 1.205 95 P CA -0.107 63.031 63.100 0.063 0.000 0.771 95 P CB 0.812 32.548 31.700 0.061 0.000 0.858 96 V N 0.748 120.626 119.914 -0.060 0.000 2.867 96 V HA -0.206 3.908 4.120 -0.010 0.000 0.260 96 V C 1.771 177.869 176.094 0.005 0.000 1.099 96 V CA 2.082 64.415 62.300 0.055 0.000 1.122 96 V CB -1.888 29.971 31.823 0.060 0.000 0.708 96 V HN 0.598 nan 8.190 nan 0.000 0.490 97 S N -0.177 115.503 115.700 -0.034 0.000 2.481 97 S HA -0.143 4.321 4.470 -0.010 0.000 0.231 97 S C 1.725 176.320 174.600 -0.008 0.000 0.996 97 S CA 1.468 59.654 58.200 -0.024 0.000 0.942 97 S CB -0.881 62.300 63.200 -0.031 0.000 0.768 97 S HN 0.615 nan 8.310 nan 0.000 0.520 98 T N 2.135 116.691 114.554 0.004 0.000 3.023 98 T HA 0.256 4.600 4.350 -0.010 0.000 0.266 98 T C 0.645 175.344 174.700 -0.003 0.000 1.093 98 T CA 0.431 62.532 62.100 0.001 0.000 1.129 98 T CB -0.349 68.526 68.868 0.011 0.000 0.899 98 T HN 0.375 nan 8.240 nan 0.000 0.491 99 L N 3.328 124.555 121.223 0.007 0.000 2.391 99 L HA 0.279 4.613 4.340 -0.010 0.000 0.249 99 L C 0.127 176.991 176.870 -0.009 0.000 1.308 99 L CA -0.491 54.345 54.840 -0.006 0.000 1.209 99 L CB -0.643 41.423 42.059 0.012 0.000 1.401 99 L HN 0.185 nan 8.230 nan 0.000 0.416 100 S N -0.673 115.020 115.700 -0.011 0.000 2.546 100 S HA 0.870 5.334 4.470 -0.010 0.000 0.274 100 S C 0.185 174.781 174.600 -0.008 0.000 1.121 100 S CA -0.189 58.004 58.200 -0.011 0.000 0.887 100 S CB 2.413 65.606 63.200 -0.011 0.000 1.094 100 S HN 0.653 nan 8.310 nan 0.000 0.474 101 G N 2.895 111.690 108.800 -0.008 0.000 2.566 101 G HA2 -0.212 3.741 3.960 -0.010 0.000 0.280 101 G HA3 -0.212 3.741 3.960 -0.010 0.000 0.280 101 G C -1.911 172.990 174.900 0.002 0.000 1.225 101 G CA 0.184 45.282 45.100 -0.003 0.000 0.966 101 G HN 0.709 nan 8.290 nan 0.000 0.560 102 P HA 0.090 nan 4.420 nan 0.000 0.218 102 P C 1.447 178.781 177.300 0.056 0.000 1.149 102 P CA 1.713 64.830 63.100 0.029 0.000 0.817 102 P CB -0.090 31.636 31.700 0.043 0.000 0.785 103 E N -0.905 119.323 120.200 0.046 0.000 2.338 103 E HA -0.115 4.229 4.350 -0.010 0.000 0.197 103 E C 1.623 178.230 176.600 0.012 0.000 1.007 103 E CA 0.324 56.752 56.400 0.047 0.000 0.849 103 E CB -1.016 28.681 29.700 -0.005 0.000 0.774 103 E HN 0.116 nan 8.360 nan 0.000 0.506 104 L N 0.169 121.383 121.223 -0.014 0.000 2.261 104 L HA -0.103 4.231 4.340 -0.010 0.000 0.216 104 L C 1.866 178.685 176.870 -0.085 0.000 1.114 104 L CA 1.442 56.248 54.840 -0.057 0.000 0.777 104 L CB -0.512 41.519 42.059 -0.047 0.000 0.910 104 L HN 0.131 nan 8.230 nan 0.000 0.440 105 A N -1.221 121.579 122.820 -0.033 0.000 2.172 105 A HA -0.086 4.228 4.320 -0.010 0.000 0.216 105 A C 2.181 179.735 177.584 -0.050 0.000 1.154 105 A CA 1.040 53.047 52.037 -0.051 0.000 0.701 105 A CB -0.676 18.299 19.000 -0.043 0.000 0.789 105 A HN 0.481 nan 8.150 nan 0.000 0.465 106 L N -1.022 120.193 121.223 -0.014 0.000 2.191 106 L HA -0.220 4.114 4.340 -0.010 0.000 0.212 106 L C 2.793 179.537 176.870 -0.209 0.000 1.103 106 L CA 1.443 56.285 54.840 0.003 0.000 0.769 106 L CB -0.300 41.758 42.059 -0.003 0.000 0.908 106 L HN 0.545 nan 8.230 nan 0.000 0.438 107 Q N 0.176 119.697 119.800 -0.465 0.000 2.172 107 Q HA -0.151 4.182 4.340 -0.010 0.000 0.200 107 Q C 1.302 176.982 176.000 -0.533 0.000 0.964 107 Q CA 0.989 56.210 55.803 -0.971 0.000 0.855 107 Q CB 0.339 28.530 28.738 -0.912 0.000 0.918 107 Q HN 0.384 nan 8.270 nan 0.000 0.444 108 K N 0.282 120.530 120.400 -0.254 0.000 2.387 108 K HA 0.107 4.421 4.320 -0.010 0.000 0.198 108 K C 1.783 178.358 176.600 -0.040 0.000 1.022 108 K CA -0.089 56.130 56.287 -0.114 0.000 1.128 108 K CB 0.428 32.872 32.500 -0.094 0.000 0.853 108 K HN 0.248 nan 8.250 nan 0.000 0.523 109 L N 0.851 122.063 121.223 -0.018 0.000 2.013 109 L HA -0.263 4.071 4.340 -0.010 0.000 0.212 109 L C 1.558 178.454 176.870 0.043 0.000 1.073 109 L CA 1.721 56.572 54.840 0.017 0.000 0.753 109 L CB -0.872 41.225 42.059 0.064 0.000 0.890 109 L HN 0.504 nan 8.230 nan 0.000 0.432 110 G N -0.228 108.622 108.800 0.083 0.000 2.583 110 G HA2 -0.402 3.552 3.960 -0.010 0.000 0.292 110 G HA3 -0.402 3.552 3.960 -0.010 0.000 0.292 110 G C 0.563 175.507 174.900 0.072 0.000 1.203 110 G CA 0.543 45.693 45.100 0.083 0.000 0.987 110 G HN 0.327 nan 8.290 nan 0.000 0.554 111 K N 1.112 121.546 120.400 0.056 0.000 2.476 111 K HA 0.199 4.513 4.320 -0.010 0.000 0.196 111 K C 0.577 177.211 176.600 0.057 0.000 1.025 111 K CA 0.420 56.738 56.287 0.052 0.000 1.138 111 K CB 0.060 32.584 32.500 0.040 0.000 0.860 111 K HN 0.360 nan 8.250 nan 0.000 0.515 112 T N 3.960 118.548 114.554 0.057 0.000 2.832 112 T HA 0.144 4.488 4.350 -0.010 0.000 0.296 112 T C -2.355 172.399 174.700 0.091 0.000 0.968 112 T CA -1.280 60.861 62.100 0.068 0.000 1.107 112 T CB 1.101 69.990 68.868 0.035 0.000 0.916 112 T HN 0.083 nan 8.240 nan 0.000 0.517 113 P HA 0.247 nan 4.420 nan 0.000 0.285 113 P C -0.329 177.075 177.300 0.173 0.000 1.259 113 P CA -0.837 62.354 63.100 0.151 0.000 0.794 113 P CB 0.656 32.453 31.700 0.162 0.000 0.940 114 L N 2.987 124.292 121.223 0.138 0.000 2.543 114 L HA 0.414 4.748 4.340 -0.010 0.000 0.285 114 L C 0.827 177.805 176.870 0.179 0.000 1.236 114 L CA 1.474 56.399 54.840 0.142 0.000 0.871 114 L CB -0.761 41.383 42.059 0.142 0.000 1.121 114 L HN 0.784 nan 8.230 nan 0.000 0.501 115 G N 3.818 112.696 108.800 0.131 0.000 2.411 115 G HA2 0.233 4.187 3.960 -0.010 0.000 0.295 115 G HA3 0.233 4.187 3.960 -0.010 0.000 0.295 115 G C 0.178 175.161 174.900 0.138 0.000 1.542 115 G CA -0.721 44.504 45.100 0.208 0.000 0.814 115 G HN 0.527 nan 8.290 nan 0.000 0.557 116 R N -0.435 120.191 120.500 0.209 0.000 2.127 116 R HA -0.157 4.177 4.340 -0.010 0.000 0.238 116 R C 2.256 178.632 176.300 0.126 0.000 1.134 116 R CA 2.258 58.472 56.100 0.189 0.000 0.975 116 R CB -0.486 29.902 30.300 0.148 0.000 0.865 116 R HN 0.758 nan 8.270 nan 0.000 0.447 117 Y N -0.817 119.516 120.300 0.056 0.000 2.446 117 Y HA -0.132 4.413 4.550 -0.009 0.000 0.287 117 Y C 1.432 177.301 175.900 -0.053 0.000 1.159 117 Y CA 0.842 58.945 58.100 0.005 0.000 1.297 117 Y CB -0.388 38.071 38.460 -0.002 0.000 0.974 117 Y HN -0.027 nan 8.280 nan 0.000 0.557 118 L N -1.545 119.271 121.223 -0.677 0.000 2.513 118 L HA 0.155 4.489 4.340 -0.010 0.000 0.222 118 L C 0.198 176.598 176.870 -0.784 0.000 1.096 118 L CA 0.094 54.450 54.840 -0.807 0.000 0.857 118 L CB 0.026 41.395 42.059 -1.150 0.000 1.026 118 L HN 0.127 nan 8.230 nan 0.000 0.469 119 F N -0.750 119.111 119.950 -0.148 0.000 2.928 119 F HA 0.104 4.624 4.527 -0.012 0.000 0.337 119 F C 1.812 177.583 175.800 -0.048 0.000 1.259 119 F CA -0.284 57.665 58.000 -0.085 0.000 1.267 119 F CB -0.080 38.877 39.000 -0.073 0.000 0.986 119 F HN -0.066 nan 8.300 nan 0.000 0.507 120 T N -4.113 110.458 114.554 0.029 0.000 3.052 120 T HA -0.154 4.189 4.350 -0.010 0.000 0.270 120 T C 1.871 176.597 174.700 0.044 0.000 1.147 120 T CA 1.556 63.680 62.100 0.040 0.000 1.089 120 T CB -0.159 68.717 68.868 0.013 0.000 0.875 120 T HN 0.226 nan 8.240 nan 0.000 0.541 121 S N 0.521 116.253 115.700 0.053 0.000 2.441 121 S HA 0.217 4.681 4.470 -0.010 0.000 0.224 121 S C 1.236 175.869 174.600 0.056 0.000 1.043 121 S CA -0.228 57.998 58.200 0.044 0.000 0.948 121 S CB 0.091 63.309 63.200 0.031 0.000 0.810 121 S HN 0.481 nan 8.310 nan 0.000 0.504 122 S N 1.260 117.014 115.700 0.089 0.000 2.652 122 S HA 0.365 4.829 4.470 -0.010 0.000 0.270 122 S C 0.037 174.661 174.600 0.041 0.000 1.243 122 S CA -0.333 57.903 58.200 0.059 0.000 0.999 122 S CB 1.139 64.372 63.200 0.055 0.000 0.973 122 S HN 0.220 nan 8.310 nan 0.000 0.544 123 T N 2.705 117.270 114.554 0.018 0.000 2.794 123 T HA 0.357 4.701 4.350 -0.010 0.000 0.296 123 T C -0.660 174.037 174.700 -0.004 0.000 0.949 123 T CA -0.106 62.000 62.100 0.010 0.000 1.101 123 T CB 0.090 68.961 68.868 0.005 0.000 0.905 123 T HN 0.283 nan 8.240 nan 0.000 0.516 124 L N 5.587 126.810 121.223 -0.001 0.000 2.313 124 L HA 0.740 5.073 4.340 -0.010 0.000 0.283 124 L C 0.144 177.010 176.870 -0.008 0.000 1.013 124 L CA -0.003 54.827 54.840 -0.018 0.000 0.816 124 L CB 1.435 43.489 42.059 -0.009 0.000 1.236 124 L HN 0.809 nan 8.230 nan 0.000 0.419 125 T N 1.931 116.477 114.554 -0.012 0.000 2.841 125 T HA 0.641 4.985 4.350 -0.010 0.000 0.296 125 T C -0.853 173.851 174.700 0.006 0.000 1.166 125 T CA -0.959 61.142 62.100 0.001 0.000 1.007 125 T CB 1.583 70.454 68.868 0.004 0.000 1.253 125 T HN 0.730 nan 8.240 nan 0.000 0.511 126 R N 0.840 121.353 120.500 0.022 0.000 2.483 126 R HA 0.466 4.800 4.340 -0.010 0.000 0.303 126 R C -0.764 175.574 176.300 0.062 0.000 0.987 126 R CA -0.512 55.613 56.100 0.042 0.000 0.881 126 R CB 0.998 31.323 30.300 0.041 0.000 1.177 126 R HN 0.881 nan 8.270 nan 0.000 0.451 127 D N 3.737 124.191 120.400 0.090 0.000 2.402 127 D HA 0.103 4.737 4.640 -0.010 0.000 0.216 127 D C -0.424 176.018 176.300 0.238 0.000 1.128 127 D CA -0.029 54.038 54.000 0.112 0.000 0.833 127 D CB 0.119 40.961 40.800 0.069 0.000 0.971 127 D HN 0.283 nan 8.370 nan 0.000 0.503 128 F N 0.184 120.128 119.950 -0.011 0.000 2.656 128 F HA 0.408 4.929 4.527 -0.009 0.000 0.326 128 F C -2.456 173.337 175.800 -0.012 0.000 1.109 128 F CA -1.156 56.836 58.000 -0.013 0.000 1.086 128 F CB 1.027 40.014 39.000 -0.022 0.000 1.324 128 F HN -0.090 nan 8.300 nan 0.000 0.511 129 I N 5.301 125.640 120.570 -0.385 0.000 2.656 129 I HA 0.563 4.726 4.170 -0.010 0.000 0.292 129 I C -1.790 174.041 176.117 -0.476 0.000 1.144 129 I CA -0.057 61.061 61.300 -0.304 0.000 1.038 129 I CB 2.092 40.035 38.000 -0.095 0.000 1.244 129 I HN 0.756 nan 8.210 nan 0.000 0.420 130 E N 6.647 126.642 120.200 -0.342 0.000 2.343 130 E HA 0.541 4.885 4.350 -0.010 0.000 0.270 130 E C -1.333 175.329 176.600 0.102 0.000 0.895 130 E CA -0.830 55.458 56.400 -0.185 0.000 0.767 130 E CB 3.136 32.705 29.700 -0.218 0.000 1.248 130 E HN 0.473 nan 8.360 nan 0.000 0.440 131 I N 1.345 122.025 120.570 0.183 0.000 2.437 131 I HA 0.518 4.681 4.170 -0.010 0.000 0.298 131 I C 0.366 176.699 176.117 0.361 0.000 0.984 131 I CA -0.305 61.164 61.300 0.281 0.000 1.214 131 I CB 1.669 39.764 38.000 0.158 0.000 1.365 131 I HN 0.553 nan 8.210 nan 0.000 0.469 132 G N 4.777 113.751 108.800 0.289 0.000 2.658 132 G HA2 0.814 4.768 3.960 -0.010 0.000 0.292 132 G HA3 0.814 4.768 3.960 -0.010 0.000 0.292 132 G C -1.477 173.418 174.900 -0.009 0.000 1.320 132 G CA -0.677 44.357 45.100 -0.110 0.000 0.933 132 G HN 0.707 nan 8.290 nan 0.000 0.476 133 R N -0.461 119.933 120.500 -0.175 0.000 2.680 133 R HA 0.657 4.991 4.340 -0.010 0.000 0.269 133 R C -2.546 173.617 176.300 -0.229 0.000 1.026 133 R CA -0.767 55.199 56.100 -0.223 0.000 0.889 133 R CB 2.477 32.549 30.300 -0.380 0.000 1.241 133 R HN 0.528 nan 8.270 nan 0.000 0.463 134 D N 1.778 122.046 120.400 -0.220 0.000 2.591 134 D HA 0.360 4.994 4.640 -0.010 0.000 0.222 134 D C -1.023 175.178 176.300 -0.165 0.000 1.360 134 D CA 0.603 54.503 54.000 -0.166 0.000 0.967 134 D CB 1.817 42.543 40.800 -0.124 0.000 1.456 134 D HN 1.030 nan 8.370 nan 0.000 0.588 135 A N 3.040 125.764 122.820 -0.159 0.000 2.416 135 A HA 0.253 4.567 4.320 -0.010 0.000 0.293 135 A C 1.652 179.133 177.584 -0.171 0.000 1.452 135 A CA 1.673 53.625 52.037 -0.142 0.000 0.738 135 A CB -2.003 16.933 19.000 -0.107 0.000 1.123 135 A HN 2.068 nan 8.150 nan 0.000 0.389 136 G N -1.936 106.728 108.800 -0.227 0.000 2.284 136 G HA2 -0.251 3.703 3.960 -0.010 0.000 0.261 136 G HA3 -0.251 3.703 3.960 -0.010 0.000 0.261 136 G C 0.259 174.995 174.900 -0.273 0.000 0.997 136 G CA 0.695 45.655 45.100 -0.232 0.000 0.621 136 G HN 1.543 nan 8.290 nan 0.000 0.534 137 L N -0.656 120.408 121.223 -0.266 0.000 2.334 137 L HA 0.682 5.016 4.340 -0.010 0.000 0.275 137 L C 0.236 176.952 176.870 -0.256 0.000 1.036 137 L CA -1.096 53.670 54.840 -0.122 0.000 0.807 137 L CB 0.991 43.027 42.059 -0.037 0.000 1.231 137 L HN 0.211 nan 8.230 nan 0.000 0.438 138 W N 0.713 122.183 121.300 0.283 0.000 2.516 138 W HA 0.688 5.341 4.660 -0.011 0.000 0.343 138 W C 0.475 177.218 176.519 0.372 0.000 1.094 138 W CA -0.254 57.209 57.345 0.197 0.000 1.250 138 W CB 1.841 31.312 29.460 0.018 0.000 1.308 138 W HN 0.523 nan 8.180 nan 0.000 0.588 139 G N 0.851 110.007 108.800 0.594 0.000 2.608 139 G HA2 0.796 4.750 3.960 -0.010 0.000 0.291 139 G HA3 0.796 4.750 3.960 -0.010 0.000 0.291 139 G C -1.730 173.477 174.900 0.512 0.000 1.425 139 G CA -1.292 44.121 45.100 0.523 0.000 0.787 139 G HN 0.599 nan 8.290 nan 0.000 0.484 140 R N -1.346 119.438 120.500 0.473 0.000 2.734 140 R HA 0.813 5.147 4.340 -0.010 0.000 0.271 140 R C -1.055 175.434 176.300 0.315 0.000 1.021 140 R CA -1.178 55.178 56.100 0.427 0.000 0.893 140 R CB 1.723 32.232 30.300 0.348 0.000 1.244 140 R HN 0.854 nan 8.270 nan 0.000 0.464 141 R N 0.570 121.163 120.500 0.155 0.000 2.621 141 R HA 0.658 4.992 4.340 -0.010 0.000 0.284 141 R C -1.576 174.751 176.300 0.045 0.000 0.998 141 R CA -0.815 55.300 56.100 0.026 0.000 0.895 141 R CB 2.390 32.569 30.300 -0.202 0.000 1.195 141 R HN 0.763 nan 8.270 nan 0.000 0.450 142 S N 1.916 117.675 115.700 0.099 0.000 2.595 142 S HA 0.523 4.987 4.470 -0.010 0.000 0.281 142 S C -1.050 173.649 174.600 0.166 0.000 1.117 142 S CA -1.138 57.157 58.200 0.159 0.000 0.873 142 S CB 2.047 65.308 63.200 0.102 0.000 1.108 142 S HN 0.698 nan 8.310 nan 0.000 0.477 143 R N 1.465 122.097 120.500 0.220 0.000 2.246 143 R HA 0.589 4.923 4.340 -0.010 0.000 0.332 143 R C -1.391 174.948 176.300 0.064 0.000 0.974 143 R CA -0.447 55.705 56.100 0.087 0.000 0.837 143 R CB 0.212 30.508 30.300 -0.007 0.000 1.145 143 R HN 0.657 nan 8.270 nan 0.000 0.467 144 L N 3.876 125.111 121.223 0.021 0.000 2.334 144 L HA 0.613 4.947 4.340 -0.010 0.000 0.272 144 L C 0.193 177.046 176.870 -0.028 0.000 1.020 144 L CA -1.018 53.820 54.840 -0.004 0.000 0.812 144 L CB 1.831 43.873 42.059 -0.028 0.000 1.264 144 L HN 0.487 nan 8.230 nan 0.000 0.439 145 R N 2.353 122.833 120.500 -0.034 0.000 2.480 145 R HA 0.591 4.925 4.340 -0.010 0.000 0.306 145 R C -1.358 174.903 176.300 -0.065 0.000 0.958 145 R CA -0.669 55.405 56.100 -0.042 0.000 0.861 145 R CB 1.883 32.170 30.300 -0.022 0.000 1.171 145 R HN 0.483 nan 8.270 nan 0.000 0.445 146 L N 2.477 123.648 121.223 -0.087 0.000 2.276 146 L HA 0.238 4.572 4.340 -0.010 0.000 0.286 146 L C 0.143 176.981 176.870 -0.052 0.000 1.024 146 L CA -0.286 54.493 54.840 -0.101 0.000 0.826 146 L CB 1.787 43.743 42.059 -0.171 0.000 1.211 146 L HN 0.824 nan 8.230 nan 0.000 0.422 147 S N 2.732 118.414 115.700 -0.030 0.000 3.641 147 S HA -0.218 4.246 4.470 -0.010 0.000 0.346 147 S C 1.241 175.831 174.600 -0.017 0.000 1.074 147 S CA 0.882 59.073 58.200 -0.016 0.000 1.026 147 S CB -1.178 62.016 63.200 -0.010 0.000 0.908 147 S HN 1.274 nan 8.310 nan 0.000 0.479 148 G N -0.143 108.646 108.800 -0.019 0.000 2.184 148 G HA2 -0.330 3.624 3.960 -0.010 0.000 0.264 148 G HA3 -0.330 3.624 3.960 -0.010 0.000 0.264 148 G C -0.162 174.727 174.900 -0.018 0.000 0.975 148 G CA 0.779 45.870 45.100 -0.016 0.000 0.642 148 G HN 0.675 nan 8.290 nan 0.000 0.536 149 K N 1.928 122.313 120.400 -0.025 0.000 2.211 149 K HA 0.472 4.785 4.320 -0.010 0.000 0.275 149 K C -2.327 174.257 176.600 -0.027 0.000 1.024 149 K CA -1.766 54.508 56.287 -0.023 0.000 0.887 149 K CB 2.351 34.837 32.500 -0.023 0.000 1.084 149 K HN 0.158 nan 8.250 nan 0.000 0.463 150 P HA 0.234 nan 4.420 nan 0.000 0.281 150 P C -1.240 176.061 177.300 0.002 0.000 1.249 150 P CA -0.643 62.450 63.100 -0.013 0.000 0.810 150 P CB 0.848 32.540 31.700 -0.013 0.000 1.008 151 L N 0.359 121.580 121.223 -0.004 0.000 2.506 151 L HA 0.573 4.907 4.340 -0.010 0.000 0.257 151 L C -1.626 175.249 176.870 0.008 0.000 0.964 151 L CA -0.960 53.890 54.840 0.016 0.000 0.836 151 L CB 1.183 43.244 42.059 0.004 0.000 1.384 151 L HN 0.137 nan 8.230 nan 0.000 0.410 152 L N 2.996 124.229 121.223 0.017 0.000 2.307 152 L HA 0.653 4.987 4.340 -0.010 0.000 0.284 152 L C -1.133 175.748 176.870 0.019 0.000 1.023 152 L CA -0.429 54.415 54.840 0.007 0.000 0.810 152 L CB 1.660 43.708 42.059 -0.019 0.000 1.231 152 L HN 0.867 nan 8.230 nan 0.000 0.423 153 L N 4.083 125.323 121.223 0.029 0.000 2.356 153 L HA 0.577 4.911 4.340 -0.010 0.000 0.277 153 L C -0.550 176.348 176.870 0.045 0.000 0.996 153 L CA 0.132 54.993 54.840 0.034 0.000 0.822 153 L CB 2.012 44.093 42.059 0.037 0.000 1.256 153 L HN 0.578 nan 8.230 nan 0.000 0.413 154 T N 4.043 118.623 114.554 0.043 0.000 2.807 154 T HA 0.608 4.952 4.350 -0.010 0.000 0.279 154 T C -0.839 173.885 174.700 0.040 0.000 0.993 154 T CA -0.470 61.672 62.100 0.070 0.000 0.970 154 T CB 1.296 70.216 68.868 0.087 0.000 0.950 154 T HN 0.608 nan 8.240 nan 0.000 0.441 155 E N 1.601 121.821 120.200 0.034 0.000 2.266 155 E HA 0.596 4.940 4.350 -0.010 0.000 0.268 155 E C -1.375 175.120 176.600 -0.175 0.000 0.879 155 E CA -0.932 55.392 56.400 -0.126 0.000 0.762 155 E CB 2.302 31.861 29.700 -0.234 0.000 1.199 155 E HN 0.271 nan 8.360 nan 0.000 0.422 156 L N 3.143 124.227 121.223 -0.232 0.000 2.333 156 L HA 0.495 4.829 4.340 -0.010 0.000 0.280 156 L C -1.706 175.027 176.870 -0.228 0.000 1.004 156 L CA -0.328 54.445 54.840 -0.111 0.000 0.820 156 L CB 0.551 42.605 42.059 -0.008 0.000 1.247 156 L HN 0.416 nan 8.230 nan 0.000 0.416 157 F N 5.809 125.894 119.950 0.225 0.000 2.390 157 F HA 0.411 4.932 4.527 -0.010 0.000 0.361 157 F C 0.191 176.147 175.800 0.259 0.000 1.124 157 F CA -0.422 57.737 58.000 0.265 0.000 1.149 157 F CB 0.523 39.680 39.000 0.262 0.000 1.160 157 F HN 0.266 nan 8.300 nan 0.000 0.501 158 L N 5.701 127.064 121.223 0.233 0.000 2.417 158 L HA 0.172 4.505 4.340 -0.010 0.000 0.268 158 L C -1.303 175.506 176.870 -0.102 0.000 1.158 158 L CA -1.722 53.148 54.840 0.050 0.000 0.819 158 L CB 0.480 42.570 42.059 0.050 0.000 1.112 158 L HN 0.370 nan 8.230 nan 0.000 0.458 159 P HA -0.219 nan 4.420 nan 0.000 0.218 159 P C 1.063 178.165 177.300 -0.331 0.000 1.146 159 P CA 1.411 64.112 63.100 -0.666 0.000 0.820 159 P CB 0.195 31.621 31.700 -0.456 0.000 0.778 160 A N -0.531 122.157 122.820 -0.220 0.000 2.119 160 A HA 0.017 4.331 4.320 -0.010 0.000 0.217 160 A C 1.304 178.505 177.584 -0.639 0.000 1.153 160 A CA 0.585 52.483 52.037 -0.232 0.000 0.692 160 A CB -1.194 17.802 19.000 -0.007 0.000 0.799 160 A HN 0.352 nan 8.150 nan 0.000 0.458 161 S N -0.327 114.939 115.700 -0.723 0.000 2.584 161 S HA 0.289 4.753 4.470 -0.010 0.000 0.270 161 S C -1.795 172.329 174.600 -0.792 0.000 1.346 161 S CA -0.711 56.768 58.200 -1.202 0.000 1.018 161 S CB 0.351 63.188 63.200 -0.604 0.000 0.899 161 S HN 0.119 nan 8.310 nan 0.000 0.542 162 P HA 0.089 nan 4.420 nan 0.000 0.236 162 P C 0.558 177.474 177.300 -0.640 0.000 1.172 162 P CA 0.331 63.059 63.100 -0.621 0.000 0.759 162 P CB -0.123 31.325 31.700 -0.419 0.000 0.843 163 L N -2.994 117.759 121.223 -0.784 0.000 2.509 163 L HA 0.069 4.403 4.340 -0.010 0.000 0.222 163 L C 0.913 177.391 176.870 -0.654 0.000 1.123 163 L CA 0.789 55.090 54.840 -0.899 0.000 0.856 163 L CB -0.600 40.783 42.059 -1.127 0.000 0.985 163 L HN -0.034 nan 8.230 nan 0.000 0.456 164 Y N 0.000 120.157 120.300 -0.238 0.000 2.660 164 Y HA 0.000 4.544 4.550 -0.010 0.000 0.201 164 Y CA 0.000 58.029 58.100 -0.118 0.000 1.940 164 Y CB 0.000 38.399 38.460 -0.102 0.000 1.050 164 Y HN 0.000 nan 8.280 nan 0.000 0.758