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 1g81_1_A DATA FIRST_RESID 1 DATA SEQUENCE SHPALTQLRA LRYSKEIPAL DPQLLDWLLL EDSMTKRFEQ QGKTVSVTMI DATA SEQUENCE REGFVEQNEI PEELPLLPKE SRYWLREILL CADGEPWLAG 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 0.000 174.672 174.600 0.120 0.000 1.055 1 S CA 0.000 58.230 58.200 0.050 0.000 1.107 1 S CB 0.000 63.213 63.200 0.022 0.000 0.593 2 H N 3.296 122.360 119.070 -0.009 0.000 3.093 2 H HA 0.360 4.908 4.556 -0.013 0.000 0.312 2 H C -2.693 172.632 175.328 -0.005 0.000 1.213 2 H CA -0.832 55.212 56.048 -0.005 0.000 1.366 2 H CB 1.553 31.314 29.762 -0.002 0.000 1.998 2 H HN 0.350 nan 8.280 nan 0.000 0.522 3 P HA -0.164 nan 4.420 nan 0.000 0.216 3 P C 0.974 178.348 177.300 0.124 0.000 1.150 3 P CA 2.337 65.399 63.100 -0.064 0.000 0.843 3 P CB 0.036 31.634 31.700 -0.170 0.000 0.787 4 A N -0.884 122.187 122.820 0.418 0.000 1.969 4 A HA -0.111 4.202 4.320 -0.013 0.000 0.218 4 A C 2.063 179.727 177.584 0.134 0.000 1.169 4 A CA 1.139 53.320 52.037 0.240 0.000 0.635 4 A CB -1.309 17.808 19.000 0.195 0.000 0.810 4 A HN 0.075 nan 8.150 nan 0.000 0.445 5 L N -0.262 121.051 121.223 0.150 0.000 2.240 5 L HA -0.069 4.264 4.340 -0.013 0.000 0.211 5 L C 2.485 179.389 176.870 0.057 0.000 1.106 5 L CA 1.984 56.866 54.840 0.071 0.000 0.793 5 L CB -1.760 40.334 42.059 0.058 0.000 0.927 5 L HN 0.356 nan 8.230 nan 0.000 0.446 6 T N -0.569 114.020 114.554 0.059 0.000 2.777 6 T HA -0.197 4.146 4.350 -0.013 0.000 0.266 6 T C 1.902 176.616 174.700 0.024 0.000 1.040 6 T CA 1.159 63.277 62.100 0.030 0.000 1.141 6 T CB -0.024 68.854 68.868 0.016 0.000 0.868 6 T HN 0.390 nan 8.240 nan 0.000 0.444 7 Q N 0.430 120.247 119.800 0.029 0.000 2.084 7 Q HA -0.003 4.330 4.340 -0.013 0.000 0.202 7 Q C 2.420 178.432 176.000 0.020 0.000 0.978 7 Q CA 1.034 56.846 55.803 0.016 0.000 0.844 7 Q CB -0.432 28.317 28.738 0.019 0.000 0.898 7 Q HN 0.436 nan 8.270 nan 0.000 0.426 8 L N 0.865 122.109 121.223 0.035 0.000 2.042 8 L HA -0.215 4.118 4.340 -0.013 0.000 0.210 8 L C 2.306 179.210 176.870 0.056 0.000 1.076 8 L CA 1.463 56.330 54.840 0.045 0.000 0.749 8 L CB -0.054 42.031 42.059 0.043 0.000 0.893 8 L HN 0.094 nan 8.230 nan 0.000 0.432 9 R N -0.437 120.091 120.500 0.046 0.000 2.237 9 R HA -0.028 4.304 4.340 -0.013 0.000 0.219 9 R C 1.900 178.225 176.300 0.042 0.000 1.080 9 R CA 0.859 56.990 56.100 0.052 0.000 0.995 9 R CB -0.258 30.062 30.300 0.034 0.000 0.875 9 R HN 0.490 nan 8.270 nan 0.000 0.462 10 A N 0.824 123.653 122.820 0.015 0.000 2.218 10 A HA 0.142 4.454 4.320 -0.013 0.000 0.209 10 A C 0.859 178.415 177.584 -0.046 0.000 1.168 10 A CA -0.186 51.846 52.037 -0.008 0.000 0.804 10 A CB 0.050 19.039 19.000 -0.017 0.000 0.834 10 A HN 0.096 nan 8.150 nan 0.000 0.482 11 L N 1.089 122.268 121.223 -0.073 0.000 2.525 11 L HA 0.056 4.389 4.340 -0.013 0.000 0.278 11 L C 0.382 177.039 176.870 -0.356 0.000 1.218 11 L CA 0.297 54.996 54.840 -0.234 0.000 0.878 11 L CB 0.263 42.133 42.059 -0.314 0.000 1.127 11 L HN 0.315 nan 8.230 nan 0.000 0.492 12 R N 3.201 123.488 120.500 -0.354 0.000 2.295 12 R HA 0.436 4.768 4.340 -0.013 0.000 0.324 12 R C -1.264 174.843 176.300 -0.322 0.000 0.968 12 R CA -0.629 55.333 56.100 -0.230 0.000 0.837 12 R CB 1.193 31.440 30.300 -0.087 0.000 1.133 12 R HN 0.332 nan 8.270 nan 0.000 0.450 13 Y N 0.289 120.638 120.300 0.082 0.000 2.403 13 Y HA 0.325 4.868 4.550 -0.012 0.000 0.323 13 Y C 0.795 176.741 175.900 0.077 0.000 1.226 13 Y CA -0.531 57.623 58.100 0.091 0.000 1.235 13 Y CB 1.767 40.287 38.460 0.100 0.000 1.248 13 Y HN 0.514 nan 8.280 nan 0.000 0.489 14 S N 0.236 116.079 115.700 0.238 0.000 2.503 14 S HA 0.314 4.777 4.470 -0.013 0.000 0.301 14 S C 0.485 175.155 174.600 0.117 0.000 1.087 14 S CA -1.050 57.238 58.200 0.147 0.000 1.042 14 S CB 1.837 65.104 63.200 0.112 0.000 1.043 14 S HN 0.836 nan 8.310 nan 0.000 0.489 15 K N 1.209 121.661 120.400 0.088 0.000 2.148 15 K HA -0.019 4.293 4.320 -0.013 0.000 0.204 15 K C 0.533 177.139 176.600 0.011 0.000 1.050 15 K CA 1.016 57.335 56.287 0.053 0.000 0.942 15 K CB 0.018 32.558 32.500 0.067 0.000 0.724 15 K HN 0.761 nan 8.250 nan 0.000 0.446 16 E N 1.431 121.647 120.200 0.025 0.000 2.175 16 E HA 0.175 4.518 4.350 -0.013 0.000 0.278 16 E C -0.808 175.798 176.600 0.011 0.000 0.969 16 E CA -0.730 55.676 56.400 0.010 0.000 0.796 16 E CB 0.930 30.641 29.700 0.018 0.000 1.104 16 E HN 0.219 nan 8.360 nan 0.000 0.395 17 I N 6.757 127.320 120.570 -0.012 0.000 2.668 17 I HA 0.048 4.210 4.170 -0.013 0.000 0.285 17 I C -1.565 174.545 176.117 -0.011 0.000 1.168 17 I CA -1.368 59.920 61.300 -0.019 0.000 1.424 17 I CB 0.225 38.198 38.000 -0.045 0.000 1.377 17 I HN 0.451 nan 8.210 nan 0.000 0.560 18 P HA 0.073 nan 4.420 nan 0.000 0.272 18 P C -0.613 176.671 177.300 -0.028 0.000 1.223 18 P CA -0.516 62.590 63.100 0.010 0.000 0.784 18 P CB 0.900 32.636 31.700 0.059 0.000 0.923 19 A N 4.081 126.894 122.820 -0.011 0.000 3.026 19 A HA 0.272 4.585 4.320 -0.013 0.000 0.272 19 A C 0.713 178.279 177.584 -0.031 0.000 1.782 19 A CA -0.307 51.717 52.037 -0.023 0.000 1.451 19 A CB -1.407 17.588 19.000 -0.007 0.000 1.081 19 A HN 0.457 nan 8.150 nan 0.000 0.611 20 L N 0.966 122.144 121.223 -0.074 0.000 2.469 20 L HA 0.268 4.600 4.340 -0.013 0.000 0.253 20 L C 0.823 177.639 176.870 -0.090 0.000 1.143 20 L CA -1.036 53.743 54.840 -0.102 0.000 0.804 20 L CB 0.474 42.386 42.059 -0.246 0.000 1.214 20 L HN 0.674 nan 8.230 nan 0.000 0.476 21 D N 0.795 121.146 120.400 -0.083 0.000 2.382 21 D HA -0.006 4.627 4.640 -0.013 0.000 0.240 21 D C -1.993 174.258 176.300 -0.082 0.000 1.146 21 D CA -1.239 52.723 54.000 -0.063 0.000 0.897 21 D CB 1.191 41.966 40.800 -0.042 0.000 1.197 21 D HN 0.274 nan 8.370 nan 0.000 0.432 22 P HA -0.230 nan 4.420 nan 0.000 0.216 22 P C 1.243 178.501 177.300 -0.069 0.000 1.150 22 P CA 1.432 64.493 63.100 -0.066 0.000 0.843 22 P CB 0.217 31.887 31.700 -0.051 0.000 0.787 23 Q N -0.860 118.911 119.800 -0.047 0.000 2.119 23 Q HA -0.093 4.240 4.340 -0.013 0.000 0.201 23 Q C 2.307 178.329 176.000 0.036 0.000 0.972 23 Q CA 0.859 56.655 55.803 -0.013 0.000 0.847 23 Q CB -0.824 27.927 28.738 0.021 0.000 0.903 23 Q HN 0.243 nan 8.270 nan 0.000 0.433 24 L N 0.707 121.899 121.223 -0.051 0.000 2.109 24 L HA -0.070 4.263 4.340 -0.013 0.000 0.207 24 L C 2.061 178.824 176.870 -0.179 0.000 1.086 24 L CA 1.326 56.076 54.840 -0.150 0.000 0.760 24 L CB -0.509 41.348 42.059 -0.336 0.000 0.910 24 L HN 0.105 nan 8.230 nan 0.000 0.437 25 L N -0.693 120.427 121.223 -0.172 0.000 2.141 25 L HA -0.198 4.135 4.340 -0.013 0.000 0.209 25 L C 2.204 179.003 176.870 -0.117 0.000 1.094 25 L CA 1.413 56.155 54.840 -0.163 0.000 0.763 25 L CB -0.627 41.350 42.059 -0.135 0.000 0.908 25 L HN 0.324 nan 8.230 nan 0.000 0.437 26 D N -0.585 119.746 120.400 -0.114 0.000 2.116 26 D HA -0.238 4.394 4.640 -0.013 0.000 0.193 26 D C 1.955 178.152 176.300 -0.172 0.000 0.998 26 D CA 1.671 55.573 54.000 -0.162 0.000 0.836 26 D CB -0.073 40.593 40.800 -0.223 0.000 0.951 26 D HN 0.214 nan 8.370 nan 0.000 0.449 27 W N 0.287 121.477 121.300 -0.185 0.000 2.378 27 W HA -0.003 4.649 4.660 -0.013 0.000 0.313 27 W C 2.389 178.766 176.519 -0.237 0.000 1.197 27 W CA 0.468 57.687 57.345 -0.211 0.000 1.304 27 W CB -0.478 28.783 29.460 -0.331 0.000 1.148 27 W HN 0.009 nan 8.180 nan 0.000 0.494 28 L N -0.181 121.006 121.223 -0.060 0.000 2.131 28 L HA -0.178 4.155 4.340 -0.013 0.000 0.210 28 L C 1.778 178.648 176.870 -0.000 0.000 1.092 28 L CA 0.973 55.752 54.840 -0.102 0.000 0.759 28 L CB -0.694 41.229 42.059 -0.226 0.000 0.903 28 L HN 0.047 nan 8.230 nan 0.000 0.435 29 L N -0.174 121.031 121.223 -0.030 0.000 2.628 29 L HA 0.124 4.456 4.340 -0.013 0.000 0.229 29 L C 0.452 177.320 176.870 -0.003 0.000 1.137 29 L CA -0.629 54.201 54.840 -0.018 0.000 0.909 29 L CB 0.097 42.128 42.059 -0.047 0.000 1.137 29 L HN 0.138 nan 8.230 nan 0.000 0.470 30 L N 1.367 122.596 121.223 0.010 0.000 2.578 30 L HA -0.099 4.234 4.340 -0.013 0.000 0.279 30 L C 0.831 177.718 176.870 0.029 0.000 1.227 30 L CA 0.798 55.638 54.840 -0.001 0.000 0.900 30 L CB 0.163 42.233 42.059 0.018 0.000 1.144 30 L HN 0.179 nan 8.230 nan 0.000 0.496 31 E N 3.875 124.084 120.200 0.014 0.000 2.325 31 E HA 0.180 4.523 4.350 -0.013 0.000 0.295 31 E C -0.807 175.825 176.600 0.054 0.000 1.461 31 E CA -0.046 56.375 56.400 0.036 0.000 1.698 31 E CB -0.050 29.666 29.700 0.025 0.000 1.496 31 E HN 0.520 nan 8.360 nan 0.000 0.474 32 D N -0.325 120.114 120.400 0.065 0.000 2.764 32 D HA 0.036 4.668 4.640 -0.013 0.000 0.293 32 D C -0.445 175.903 176.300 0.080 0.000 1.287 32 D CA -0.408 53.636 54.000 0.074 0.000 0.768 32 D CB 0.986 41.810 40.800 0.040 0.000 1.288 32 D HN 0.112 nan 8.370 nan 0.000 0.426 33 S N -0.121 115.624 115.700 0.076 0.000 2.626 33 S HA 0.197 4.659 4.470 -0.013 0.000 0.257 33 S C 1.307 175.904 174.600 -0.005 0.000 1.288 33 S CA -0.419 57.814 58.200 0.054 0.000 0.980 33 S CB 0.467 63.703 63.200 0.060 0.000 0.975 33 S HN 0.478 nan 8.310 nan 0.000 0.577 34 M N 0.612 120.144 119.600 -0.113 0.000 2.561 34 M HA 0.055 4.528 4.480 -0.013 0.000 0.238 34 M C 1.733 177.825 176.300 -0.347 0.000 1.131 34 M CA 0.317 55.402 55.300 -0.358 0.000 1.046 34 M CB -1.781 30.237 32.600 -0.970 0.000 1.532 34 M HN 0.787 nan 8.290 nan 0.000 0.497 35 T N 1.217 115.704 114.554 -0.111 0.000 2.607 35 T HA -0.158 4.184 4.350 -0.013 0.000 0.267 35 T C 1.961 176.670 174.700 0.016 0.000 1.049 35 T CA 1.397 63.495 62.100 -0.003 0.000 1.162 35 T CB 0.021 68.926 68.868 0.062 0.000 0.863 35 T HN 0.262 nan 8.240 nan 0.000 0.424 36 K N 0.648 121.037 120.400 -0.018 0.000 2.103 36 K HA 0.114 4.426 4.320 -0.013 0.000 0.204 36 K C 2.402 179.043 176.600 0.068 0.000 1.052 36 K CA 0.537 56.812 56.287 -0.020 0.000 0.945 36 K CB -0.254 32.208 32.500 -0.063 0.000 0.722 36 K HN 0.079 nan 8.250 nan 0.000 0.443 37 R N 0.261 120.817 120.500 0.094 0.000 2.148 37 R HA -0.014 4.318 4.340 -0.013 0.000 0.227 37 R C 2.020 178.639 176.300 0.533 0.000 1.103 37 R CA 0.834 57.042 56.100 0.181 0.000 0.983 37 R CB -0.243 30.102 30.300 0.074 0.000 0.874 37 R HN 0.122 nan 8.270 nan 0.000 0.451 38 F N 1.034 121.193 119.950 0.349 0.000 2.234 38 F HA 0.012 4.532 4.527 -0.012 0.000 0.296 38 F C 2.145 178.060 175.800 0.191 0.000 1.089 38 F CA 0.549 58.794 58.000 0.410 0.000 1.343 38 F CB -0.711 38.492 39.000 0.340 0.000 1.040 38 F HN 0.073 nan 8.300 nan 0.000 0.498 39 E N -0.120 120.248 120.200 0.280 0.000 2.153 39 E HA -0.276 4.066 4.350 -0.013 0.000 0.194 39 E C 2.075 178.748 176.600 0.122 0.000 0.988 39 E CA 1.002 57.471 56.400 0.114 0.000 0.811 39 E CB -0.280 29.437 29.700 0.029 0.000 0.746 39 E HN 0.456 nan 8.360 nan 0.000 0.466 40 Q N 0.542 120.440 119.800 0.163 0.000 2.234 40 Q HA -0.197 4.135 4.340 -0.013 0.000 0.206 40 Q C 1.669 177.765 176.000 0.161 0.000 0.980 40 Q CA 0.978 56.859 55.803 0.130 0.000 0.869 40 Q CB 0.219 29.023 28.738 0.110 0.000 0.912 40 Q HN 0.181 nan 8.270 nan 0.000 0.436 41 Q N -0.738 119.213 119.800 0.252 0.000 2.482 41 Q HA 0.047 4.380 4.340 -0.013 0.000 0.209 41 Q C 0.521 176.618 176.000 0.162 0.000 0.961 41 Q CA 0.905 56.863 55.803 0.259 0.000 0.945 41 Q CB 0.516 29.515 28.738 0.435 0.000 1.012 41 Q HN 0.534 nan 8.270 nan 0.000 0.515 42 G N 1.548 110.412 108.800 0.105 0.000 2.370 42 G HA2 -0.177 3.776 3.960 -0.013 0.000 0.268 42 G HA3 -0.177 3.776 3.960 -0.013 0.000 0.268 42 G C -0.379 174.532 174.900 0.018 0.000 1.122 42 G CA -0.148 44.984 45.100 0.055 0.000 0.963 42 G HN 0.036 nan 8.290 nan 0.000 0.500 43 K N -0.309 120.084 120.400 -0.012 0.000 2.508 43 K HA 0.638 4.951 4.320 -0.013 0.000 0.260 43 K C -0.248 176.300 176.600 -0.086 0.000 0.949 43 K CA -0.713 55.517 56.287 -0.095 0.000 0.834 43 K CB 1.745 34.098 32.500 -0.246 0.000 1.365 43 K HN 0.095 nan 8.250 nan 0.000 0.437 44 T N 1.134 115.624 114.554 -0.106 0.000 2.856 44 T HA 0.349 4.691 4.350 -0.013 0.000 0.292 44 T C -0.253 174.383 174.700 -0.108 0.000 0.980 44 T CA -0.364 61.686 62.100 -0.083 0.000 1.091 44 T CB 0.821 69.647 68.868 -0.070 0.000 0.936 44 T HN 0.132 nan 8.240 nan 0.000 0.503 45 V N 3.864 123.739 119.914 -0.065 0.000 2.513 45 V HA 0.739 4.851 4.120 -0.013 0.000 0.299 45 V C 0.012 176.094 176.094 -0.020 0.000 1.035 45 V CA -0.591 61.684 62.300 -0.042 0.000 0.889 45 V CB 1.888 33.730 31.823 0.032 0.000 0.988 45 V HN 1.090 nan 8.190 nan 0.000 0.440 46 S N 3.404 119.094 115.700 -0.017 0.000 2.618 46 S HA 0.831 5.294 4.470 -0.013 0.000 0.277 46 S C -1.211 173.399 174.600 0.018 0.000 1.138 46 S CA -0.807 57.394 58.200 0.001 0.000 0.844 46 S CB 2.023 65.214 63.200 -0.016 0.000 1.127 46 S HN 0.374 nan 8.310 nan 0.000 0.474 47 V N 1.475 121.404 119.914 0.026 0.000 2.459 47 V HA 0.582 4.694 4.120 -0.013 0.000 0.295 47 V C -0.281 175.822 176.094 0.015 0.000 1.029 47 V CA -0.368 61.950 62.300 0.029 0.000 0.874 47 V CB 1.818 33.668 31.823 0.045 0.000 0.985 47 V HN 1.044 nan 8.190 nan 0.000 0.438 48 T N 6.164 120.719 114.554 0.002 0.000 2.758 48 T HA 0.421 4.763 4.350 -0.013 0.000 0.285 48 T C -0.177 174.515 174.700 -0.015 0.000 0.981 48 T CA -0.257 61.839 62.100 -0.008 0.000 0.965 48 T CB 0.893 69.748 68.868 -0.022 0.000 0.927 48 T HN 0.545 nan 8.240 nan 0.000 0.448 49 M N 5.150 124.750 119.600 -0.001 0.000 2.162 49 M HA 0.327 4.799 4.480 -0.013 0.000 0.356 49 M C 0.291 176.581 176.300 -0.016 0.000 1.303 49 M CA -0.485 54.813 55.300 -0.004 0.000 1.116 49 M CB 0.052 32.661 32.600 0.015 0.000 1.632 49 M HN 0.465 nan 8.290 nan 0.000 0.469 50 I N 2.677 123.226 120.570 -0.035 0.000 2.810 50 I HA 0.228 4.391 4.170 -0.013 0.000 0.262 50 I C 0.543 176.641 176.117 -0.031 0.000 1.131 50 I CA 0.730 62.012 61.300 -0.030 0.000 1.453 50 I CB -0.395 37.571 38.000 -0.056 0.000 1.161 50 I HN 0.694 nan 8.210 nan 0.000 0.444 51 R N 0.797 121.261 120.500 -0.061 0.000 2.536 51 R HA 0.377 4.709 4.340 -0.013 0.000 0.269 51 R C -1.331 174.865 176.300 -0.174 0.000 1.113 51 R CA -0.301 55.739 56.100 -0.099 0.000 0.948 51 R CB 2.032 32.273 30.300 -0.099 0.000 1.237 51 R HN -0.005 nan 8.270 nan 0.000 0.441 52 E N 1.969 122.034 120.200 -0.225 0.000 2.263 52 E HA 0.618 4.960 4.350 -0.013 0.000 0.268 52 E C -1.215 174.994 176.600 -0.652 0.000 0.884 52 E CA -0.755 55.392 56.400 -0.421 0.000 0.766 52 E CB 2.284 31.932 29.700 -0.086 0.000 1.196 52 E HN 0.878 nan 8.360 nan 0.000 0.416 53 G N 2.003 109.971 108.800 -1.387 0.000 2.328 53 G HA2 0.194 4.146 3.960 -0.013 0.000 0.299 53 G HA3 0.194 4.146 3.960 -0.013 0.000 0.299 53 G C -1.572 172.810 174.900 -0.863 0.000 1.435 53 G CA -1.039 43.471 45.100 -0.982 0.000 0.865 53 G HN 0.317 nan 8.290 nan 0.000 0.601 54 F N 0.245 120.140 119.950 -0.092 0.000 2.399 54 F HA 0.563 5.086 4.527 -0.006 0.000 0.342 54 F C 1.124 176.933 175.800 0.016 0.000 1.106 54 F CA -0.031 58.019 58.000 0.083 0.000 1.196 54 F CB 1.773 40.893 39.000 0.199 0.000 1.163 54 F HN 0.434 nan 8.300 nan 0.000 0.547 55 V N -0.425 119.640 119.914 0.251 0.000 3.078 55 V HA 0.598 4.710 4.120 -0.013 0.000 0.311 55 V C -0.682 175.560 176.094 0.246 0.000 1.138 55 V CA -1.129 61.272 62.300 0.168 0.000 1.007 55 V CB 1.765 33.629 31.823 0.069 0.000 1.045 55 V HN 0.753 nan 8.190 nan 0.000 0.432 56 E N 0.727 121.031 120.200 0.175 0.000 2.330 56 E HA 0.329 4.672 4.350 -0.013 0.000 0.256 56 E C 0.546 177.243 176.600 0.162 0.000 1.146 56 E CA -0.634 55.886 56.400 0.199 0.000 0.945 56 E CB 1.163 30.934 29.700 0.117 0.000 1.182 56 E HN 0.750 nan 8.360 nan 0.000 0.480 57 Q N 0.560 120.462 119.800 0.169 0.000 2.197 57 Q HA -0.262 4.070 4.340 -0.013 0.000 0.207 57 Q C 1.768 177.751 176.000 -0.028 0.000 0.984 57 Q CA 2.095 57.925 55.803 0.044 0.000 0.869 57 Q CB -0.459 28.331 28.738 0.087 0.000 0.906 57 Q HN 0.547 nan 8.270 nan 0.000 0.426 58 N N -0.012 118.691 118.700 0.006 0.000 2.453 58 N HA -0.166 4.566 4.740 -0.013 0.000 0.183 58 N C 1.125 176.621 175.510 -0.023 0.000 1.041 58 N CA 0.895 53.940 53.050 -0.008 0.000 0.900 58 N CB 0.055 38.546 38.487 0.007 0.000 0.961 58 N HN 0.226 nan 8.380 nan 0.000 0.443 59 E N 0.044 120.227 120.200 -0.029 0.000 2.479 59 E HA 0.077 4.419 4.350 -0.013 0.000 0.193 59 E C 0.312 176.864 176.600 -0.080 0.000 1.049 59 E CA 0.210 56.586 56.400 -0.040 0.000 0.870 59 E CB 0.208 29.894 29.700 -0.023 0.000 0.944 59 E HN 0.734 nan 8.360 nan 0.000 0.492 60 I N -2.614 117.876 120.570 -0.132 0.000 2.998 60 I HA 0.264 4.426 4.170 -0.013 0.000 0.338 60 I C -2.107 173.918 176.117 -0.154 0.000 1.413 60 I CA -1.787 59.406 61.300 -0.178 0.000 0.880 60 I CB 0.903 38.700 38.000 -0.338 0.000 2.051 60 I HN -0.248 nan 8.210 nan 0.000 0.561 61 P HA -0.186 nan 4.420 nan 0.000 0.216 61 P C 1.120 178.386 177.300 -0.057 0.000 1.150 61 P CA 1.579 64.640 63.100 -0.065 0.000 0.837 61 P CB 0.373 32.052 31.700 -0.034 0.000 0.786 62 E N -0.112 120.062 120.200 -0.043 0.000 2.152 62 E HA -0.139 4.204 4.350 -0.013 0.000 0.192 62 E C 1.736 178.299 176.600 -0.063 0.000 0.983 62 E CA 0.967 57.354 56.400 -0.022 0.000 0.818 62 E CB -0.047 29.668 29.700 0.024 0.000 0.758 62 E HN 0.388 nan 8.360 nan 0.000 0.467 63 E N 0.423 120.564 120.200 -0.099 0.000 2.276 63 E HA -0.049 4.293 4.350 -0.013 0.000 0.193 63 E C 1.724 178.229 176.600 -0.159 0.000 0.983 63 E CA -0.076 56.247 56.400 -0.129 0.000 0.861 63 E CB 0.003 29.622 29.700 -0.135 0.000 0.817 63 E HN 0.013 nan 8.360 nan 0.000 0.485 64 L N 1.481 122.597 121.223 -0.179 0.000 2.051 64 L HA -0.144 4.189 4.340 -0.013 0.000 0.214 64 L C -0.994 175.817 176.870 -0.099 0.000 1.076 64 L CA 2.054 56.795 54.840 -0.164 0.000 0.758 64 L CB -0.917 41.053 42.059 -0.148 0.000 0.890 64 L HN 0.093 nan 8.230 nan 0.000 0.433 65 P HA -0.091 nan 4.420 nan 0.000 0.225 65 P C 1.366 178.588 177.300 -0.131 0.000 1.148 65 P CA 1.260 64.305 63.100 -0.091 0.000 0.779 65 P CB 0.025 31.676 31.700 -0.082 0.000 0.780 66 L N -2.767 118.353 121.223 -0.171 0.000 2.640 66 L HA 0.231 4.564 4.340 -0.013 0.000 0.230 66 L C 0.747 177.527 176.870 -0.150 0.000 1.123 66 L CA 0.034 54.727 54.840 -0.246 0.000 0.900 66 L CB -0.003 41.831 42.059 -0.375 0.000 1.146 66 L HN -0.074 nan 8.230 nan 0.000 0.484 67 L N -0.959 120.220 121.223 -0.072 0.000 2.309 67 L HA 0.555 4.887 4.340 -0.013 0.000 0.261 67 L C -2.404 174.503 176.870 0.061 0.000 1.021 67 L CA -2.045 52.804 54.840 0.015 0.000 0.823 67 L CB 2.031 44.145 42.059 0.091 0.000 1.366 67 L HN -0.282 nan 8.230 nan 0.000 0.423 68 P HA 0.053 nan 4.420 nan 0.000 0.269 68 P C -1.331 176.058 177.300 0.149 0.000 1.215 68 P CA -0.295 62.850 63.100 0.075 0.000 0.780 68 P CB 0.334 32.060 31.700 0.044 0.000 0.898 69 K N 3.245 123.708 120.400 0.105 0.000 2.267 69 K HA 0.324 4.636 4.320 -0.013 0.000 0.282 69 K C 0.242 176.897 176.600 0.091 0.000 1.078 69 K CA 0.100 56.472 56.287 0.142 0.000 0.903 69 K CB 0.736 33.281 32.500 0.076 0.000 1.111 69 K HN 0.511 nan 8.250 nan 0.000 0.475 70 E N 0.271 120.531 120.200 0.100 0.000 2.431 70 E HA 0.274 4.616 4.350 -0.013 0.000 0.268 70 E C 0.165 176.731 176.600 -0.056 0.000 0.953 70 E CA -0.711 55.638 56.400 -0.086 0.000 0.810 70 E CB 1.470 30.976 29.700 -0.323 0.000 1.369 70 E HN 0.226 nan 8.360 nan 0.000 0.440 71 S N -0.145 115.498 115.700 -0.095 0.000 2.489 71 S HA 0.046 4.509 4.470 -0.013 0.000 0.228 71 S C 0.409 174.996 174.600 -0.021 0.000 0.995 71 S CA 0.777 58.958 58.200 -0.032 0.000 0.934 71 S CB 0.131 63.305 63.200 -0.044 0.000 0.771 71 S HN 0.249 nan 8.310 nan 0.000 0.522 72 R N -0.840 119.553 120.500 -0.179 0.000 2.663 72 R HA 0.495 4.827 4.340 -0.013 0.000 0.267 72 R C -2.248 173.858 176.300 -0.323 0.000 1.038 72 R CA -0.555 55.508 56.100 -0.062 0.000 0.886 72 R CB 1.229 31.511 30.300 -0.029 0.000 1.249 72 R HN 0.102 nan 8.270 nan 0.000 0.463 73 Y N 0.342 120.784 120.300 0.237 0.000 2.562 73 Y HA 0.378 4.923 4.550 -0.009 0.000 0.345 73 Y C -0.960 175.141 175.900 0.335 0.000 1.045 73 Y CA -0.757 57.487 58.100 0.240 0.000 1.028 73 Y CB 1.681 40.210 38.460 0.115 0.000 1.297 73 Y HN 0.460 nan 8.280 nan 0.000 0.463 74 W N 5.118 126.534 121.300 0.193 0.000 2.361 74 W HA 0.593 5.246 4.660 -0.012 0.000 0.309 74 W C -1.860 174.657 176.519 -0.003 0.000 1.122 74 W CA -0.884 56.424 57.345 -0.062 0.000 1.208 74 W CB 1.455 30.805 29.460 -0.184 0.000 1.246 74 W HN 0.532 nan 8.180 nan 0.000 0.490 75 L N 7.531 128.335 121.223 -0.698 0.000 2.322 75 L HA 0.517 4.849 4.340 -0.013 0.000 0.281 75 L C -0.699 175.753 176.870 -0.696 0.000 1.014 75 L CA -0.596 53.952 54.840 -0.486 0.000 0.815 75 L CB 1.498 43.365 42.059 -0.320 0.000 1.247 75 L HN 0.547 nan 8.230 nan 0.000 0.421 76 R N 4.428 124.734 120.500 -0.323 0.000 2.500 76 R HA 0.456 4.789 4.340 -0.013 0.000 0.299 76 R C -1.360 174.886 176.300 -0.090 0.000 1.038 76 R CA -0.359 55.628 56.100 -0.189 0.000 0.903 76 R CB 1.082 31.404 30.300 0.036 0.000 1.177 76 R HN 0.773 nan 8.270 nan 0.000 0.455 77 E N 5.465 125.608 120.200 -0.095 0.000 2.158 77 E HA 0.375 4.717 4.350 -0.013 0.000 0.271 77 E C -0.541 176.031 176.600 -0.047 0.000 0.911 77 E CA -0.818 55.546 56.400 -0.060 0.000 0.767 77 E CB 1.900 31.561 29.700 -0.064 0.000 1.120 77 E HN 0.569 nan 8.360 nan 0.000 0.405 78 I N -0.883 119.665 120.570 -0.037 0.000 3.191 78 I HA 0.509 4.671 4.170 -0.013 0.000 0.313 78 I C -1.471 174.610 176.117 -0.060 0.000 1.193 78 I CA -1.074 60.204 61.300 -0.037 0.000 0.968 78 I CB 1.477 39.478 38.000 0.002 0.000 1.262 78 I HN 0.333 nan 8.210 nan 0.000 0.456 79 L N 3.239 124.421 121.223 -0.068 0.000 2.322 79 L HA 0.568 4.900 4.340 -0.013 0.000 0.281 79 L C -1.105 175.772 176.870 0.012 0.000 1.014 79 L CA -0.820 53.983 54.840 -0.062 0.000 0.815 79 L CB 1.838 43.818 42.059 -0.131 0.000 1.247 79 L HN 0.542 nan 8.230 nan 0.000 0.421 80 L N 3.703 124.972 121.223 0.077 0.000 2.272 80 L HA 0.483 4.816 4.340 -0.013 0.000 0.289 80 L C -0.627 176.320 176.870 0.128 0.000 1.032 80 L CA 0.144 55.061 54.840 0.128 0.000 0.810 80 L CB 1.062 43.249 42.059 0.214 0.000 1.205 80 L HN 0.619 nan 8.230 nan 0.000 0.422 81 C N 3.875 123.191 119.300 0.026 0.000 2.435 81 C HA 0.888 5.341 4.460 -0.013 0.000 0.333 81 C C 0.339 175.169 174.990 -0.266 0.000 1.202 81 C CA -0.862 58.094 59.018 -0.103 0.000 1.830 81 C CB 0.946 28.638 27.740 -0.079 0.000 2.326 81 C HN 0.931 nan 8.230 nan 0.000 0.507 82 A N 2.051 124.498 122.820 -0.621 0.000 2.291 82 A HA 0.615 4.928 4.320 -0.013 0.000 0.311 82 A C -0.178 177.092 177.584 -0.523 0.000 1.224 82 A CA -0.161 51.383 52.037 -0.821 0.000 0.821 82 A CB 0.089 17.889 19.000 -2.001 0.000 1.172 82 A HN 0.986 nan 8.150 nan 0.000 0.494 83 D N 1.958 122.179 120.400 -0.299 0.000 2.701 83 D HA -0.210 4.422 4.640 -0.013 0.000 0.235 83 D C 1.246 177.461 176.300 -0.142 0.000 1.155 83 D CA 2.751 56.645 54.000 -0.176 0.000 0.649 83 D CB -1.229 39.484 40.800 -0.144 0.000 1.050 83 D HN 1.889 nan 8.370 nan 0.000 0.425 84 G N -0.233 108.483 108.800 -0.140 0.000 2.205 84 G HA2 -0.371 3.581 3.960 -0.013 0.000 0.261 84 G HA3 -0.371 3.581 3.960 -0.013 0.000 0.261 84 G C 0.134 174.989 174.900 -0.075 0.000 0.980 84 G CA 0.468 45.517 45.100 -0.085 0.000 0.632 84 G HN 0.606 nan 8.290 nan 0.000 0.533 85 E N 1.652 121.775 120.200 -0.129 0.000 2.167 85 E HA 0.478 4.820 4.350 -0.013 0.000 0.284 85 E C -2.469 174.121 176.600 -0.017 0.000 1.016 85 E CA -2.354 54.019 56.400 -0.045 0.000 0.817 85 E CB 1.199 30.905 29.700 0.010 0.000 1.080 85 E HN 0.123 nan 8.360 nan 0.000 0.397 86 P HA -0.069 nan 4.420 nan 0.000 0.264 86 P C -0.737 176.775 177.300 0.353 0.000 1.193 86 P CA 0.154 63.337 63.100 0.139 0.000 0.763 86 P CB 0.306 32.069 31.700 0.106 0.000 0.810 87 W N 3.720 125.021 121.300 0.002 0.000 2.873 87 W HA 0.420 5.072 4.660 -0.013 0.000 0.282 87 W C -0.009 176.588 176.519 0.129 0.000 1.118 87 W CA 0.343 57.674 57.345 -0.023 0.000 1.480 87 W CB 0.108 29.396 29.460 -0.286 0.000 0.954 87 W HN 0.166 nan 8.180 nan 0.000 0.591 88 L N -0.118 121.319 121.223 0.357 0.000 2.582 88 L HA 0.761 5.094 4.340 -0.013 0.000 0.257 88 L C -1.446 175.476 176.870 0.087 0.000 0.974 88 L CA -0.810 54.156 54.840 0.210 0.000 0.851 88 L CB 1.441 43.675 42.059 0.291 0.000 1.424 88 L HN -0.239 nan 8.230 nan 0.000 0.412 89 A N 2.037 124.859 122.820 0.002 0.000 2.342 89 A HA 0.901 5.213 4.320 -0.013 0.000 0.323 89 A C -0.366 177.194 177.584 -0.041 0.000 1.125 89 A CA 0.078 52.102 52.037 -0.022 0.000 0.785 89 A CB 1.455 20.444 19.000 -0.019 0.000 1.221 89 A HN 0.932 nan 8.150 nan 0.000 0.463 90 G N 0.513 109.297 108.800 -0.026 0.000 2.524 90 G HA2 0.632 4.585 3.960 -0.013 0.000 0.310 90 G HA3 0.632 4.585 3.960 -0.013 0.000 0.310 90 G C -0.792 174.104 174.900 -0.007 0.000 1.279 90 G CA -0.743 44.346 45.100 -0.018 0.000 0.974 90 G HN 0.904 nan 8.290 nan 0.000 0.484 91 R N 0.589 121.092 120.500 0.005 0.000 2.510 91 R HA 0.547 4.880 4.340 -0.013 0.000 0.294 91 R C -1.327 174.982 176.300 0.015 0.000 1.056 91 R CA -0.411 55.689 56.100 -0.000 0.000 0.918 91 R CB 1.559 31.859 30.300 0.000 0.000 1.187 91 R HN 0.467 nan 8.270 nan 0.000 0.437 92 T N 3.457 118.021 114.554 0.016 0.000 2.797 92 T HA 0.422 4.764 4.350 -0.013 0.000 0.279 92 T C -0.908 173.815 174.700 0.037 0.000 0.991 92 T CA -0.500 61.627 62.100 0.046 0.000 0.979 92 T CB 1.714 70.633 68.868 0.084 0.000 0.943 92 T HN 0.272 nan 8.240 nan 0.000 0.444 93 V N 3.915 123.863 119.914 0.057 0.000 2.407 93 V HA 0.451 4.564 4.120 -0.013 0.000 0.291 93 V C -0.485 175.707 176.094 0.163 0.000 1.018 93 V CA -0.740 61.609 62.300 0.082 0.000 0.842 93 V CB 1.792 33.623 31.823 0.013 0.000 0.996 93 V HN 0.730 nan 8.190 nan 0.000 0.426 94 V N 7.392 127.455 119.914 0.248 0.000 2.350 94 V HA 0.387 4.499 4.120 -0.013 0.000 0.285 94 V C -2.403 173.857 176.094 0.276 0.000 1.014 94 V CA -2.227 60.216 62.300 0.238 0.000 0.831 94 V CB 1.749 33.706 31.823 0.224 0.000 1.000 94 V HN 0.682 nan 8.190 nan 0.000 0.433 95 P HA 0.022 nan 4.420 nan 0.000 0.266 95 P C 1.169 178.444 177.300 -0.041 0.000 1.195 95 P CA 0.054 63.143 63.100 -0.018 0.000 0.768 95 P CB 0.751 32.460 31.700 0.014 0.000 0.838 96 V N 1.172 121.014 119.914 -0.121 0.000 2.720 96 V HA -0.229 3.884 4.120 -0.013 0.000 0.256 96 V C 1.834 177.910 176.094 -0.029 0.000 1.082 96 V CA 2.150 64.453 62.300 0.004 0.000 1.101 96 V CB -1.965 29.861 31.823 0.005 0.000 0.693 96 V HN 0.589 nan 8.190 nan 0.000 0.479 97 S N -0.074 115.585 115.700 -0.068 0.000 2.447 97 S HA -0.171 4.291 4.470 -0.013 0.000 0.233 97 S C 1.764 176.343 174.600 -0.035 0.000 1.006 97 S CA 1.642 59.811 58.200 -0.051 0.000 0.957 97 S CB -1.014 62.153 63.200 -0.055 0.000 0.773 97 S HN 0.629 nan 8.310 nan 0.000 0.507 98 T N 2.296 116.835 114.554 -0.024 0.000 3.023 98 T HA 0.248 4.591 4.350 -0.013 0.000 0.266 98 T C 0.712 175.391 174.700 -0.035 0.000 1.093 98 T CA 0.422 62.507 62.100 -0.026 0.000 1.129 98 T CB -0.407 68.454 68.868 -0.011 0.000 0.899 98 T HN 0.391 nan 8.240 nan 0.000 0.491 99 L N 3.322 124.531 121.223 -0.023 0.000 2.511 99 L HA 0.235 4.568 4.340 -0.013 0.000 0.239 99 L C 0.449 177.294 176.870 -0.041 0.000 1.400 99 L CA -0.520 54.298 54.840 -0.037 0.000 1.226 99 L CB -0.914 41.136 42.059 -0.015 0.000 1.475 99 L HN 0.191 nan 8.230 nan 0.000 0.428 100 S N -1.177 114.495 115.700 -0.047 0.000 2.599 100 S HA 0.895 5.357 4.470 -0.013 0.000 0.287 100 S C 0.348 174.921 174.600 -0.045 0.000 1.105 100 S CA -0.164 58.010 58.200 -0.043 0.000 0.899 100 S CB 2.457 65.635 63.200 -0.037 0.000 1.100 100 S HN 0.582 nan 8.310 nan 0.000 0.482 101 G N 2.147 110.924 108.800 -0.039 0.000 2.582 101 G HA2 -0.216 3.736 3.960 -0.013 0.000 0.288 101 G HA3 -0.216 3.736 3.960 -0.013 0.000 0.288 101 G C -1.841 173.035 174.900 -0.041 0.000 1.247 101 G CA 0.186 45.264 45.100 -0.036 0.000 0.972 101 G HN 0.704 nan 8.290 nan 0.000 0.557 102 P HA 0.060 nan 4.420 nan 0.000 0.219 102 P C 1.439 178.706 177.300 -0.054 0.000 1.146 102 P CA 1.742 64.821 63.100 -0.036 0.000 0.808 102 P CB -0.082 31.602 31.700 -0.026 0.000 0.779 103 E N -1.109 119.047 120.200 -0.073 0.000 2.418 103 E HA -0.083 4.260 4.350 -0.013 0.000 0.197 103 E C 1.579 178.123 176.600 -0.094 0.000 1.026 103 E CA 0.221 56.563 56.400 -0.096 0.000 0.862 103 E CB -0.963 28.671 29.700 -0.110 0.000 0.799 103 E HN 0.140 nan 8.360 nan 0.000 0.518 104 L N 0.122 121.295 121.223 -0.082 0.000 2.265 104 L HA -0.015 4.317 4.340 -0.013 0.000 0.215 104 L C 1.859 178.650 176.870 -0.132 0.000 1.117 104 L CA 1.417 56.198 54.840 -0.098 0.000 0.782 104 L CB -0.525 41.490 42.059 -0.073 0.000 0.914 104 L HN 0.103 nan 8.230 nan 0.000 0.441 105 A N -0.750 122.009 122.820 -0.102 0.000 2.125 105 A HA -0.122 4.191 4.320 -0.013 0.000 0.219 105 A C 2.192 179.698 177.584 -0.129 0.000 1.156 105 A CA 1.408 53.386 52.037 -0.099 0.000 0.671 105 A CB -0.773 18.197 19.000 -0.051 0.000 0.794 105 A HN 0.520 nan 8.150 nan 0.000 0.459 106 L N -0.895 120.242 121.223 -0.145 0.000 2.127 106 L HA -0.231 4.102 4.340 -0.013 0.000 0.211 106 L C 2.829 179.501 176.870 -0.330 0.000 1.089 106 L CA 1.596 56.348 54.840 -0.146 0.000 0.757 106 L CB -0.352 41.643 42.059 -0.107 0.000 0.899 106 L HN 0.523 nan 8.230 nan 0.000 0.434 107 Q N 0.603 120.054 119.800 -0.582 0.000 2.297 107 Q HA -0.150 4.182 4.340 -0.013 0.000 0.204 107 Q C 1.315 176.876 176.000 -0.732 0.000 0.962 107 Q CA 1.178 56.251 55.803 -1.217 0.000 0.879 107 Q CB 0.306 28.308 28.738 -1.226 0.000 0.947 107 Q HN 0.454 nan 8.270 nan 0.000 0.462 108 K N 0.202 120.391 120.400 -0.350 0.000 2.440 108 K HA 0.198 4.510 4.320 -0.013 0.000 0.206 108 K C 1.570 178.129 176.600 -0.068 0.000 1.025 108 K CA -0.251 55.935 56.287 -0.169 0.000 1.135 108 K CB 0.542 32.967 32.500 -0.125 0.000 0.856 108 K HN 0.186 nan 8.250 nan 0.000 0.502 109 L N 0.521 121.714 121.223 -0.050 0.000 2.083 109 L HA -0.184 4.148 4.340 -0.013 0.000 0.209 109 L C 1.322 178.216 176.870 0.041 0.000 1.083 109 L CA 1.462 56.307 54.840 0.009 0.000 0.752 109 L CB -0.683 41.399 42.059 0.038 0.000 0.899 109 L HN 0.513 nan 8.230 nan 0.000 0.433 110 G N 0.112 108.954 108.800 0.070 0.000 2.574 110 G HA2 -0.412 3.541 3.960 -0.013 0.000 0.286 110 G HA3 -0.412 3.541 3.960 -0.013 0.000 0.286 110 G C 0.492 175.436 174.900 0.073 0.000 1.212 110 G CA 0.534 45.681 45.100 0.078 0.000 0.979 110 G HN 0.322 nan 8.290 nan 0.000 0.557 111 K N 0.976 121.410 120.400 0.057 0.000 2.522 111 K HA 0.229 4.542 4.320 -0.013 0.000 0.194 111 K C 0.652 177.287 176.600 0.059 0.000 1.026 111 K CA 0.531 56.850 56.287 0.053 0.000 1.119 111 K CB 0.009 32.533 32.500 0.040 0.000 0.856 111 K HN 0.362 nan 8.250 nan 0.000 0.513 112 T N 4.126 118.719 114.554 0.065 0.000 2.814 112 T HA 0.118 4.460 4.350 -0.013 0.000 0.297 112 T C -2.320 172.441 174.700 0.101 0.000 0.956 112 T CA -1.355 60.795 62.100 0.084 0.000 1.123 112 T CB 0.867 69.778 68.868 0.071 0.000 0.902 112 T HN 0.085 nan 8.240 nan 0.000 0.528 113 P HA 0.183 nan 4.420 nan 0.000 0.276 113 P C -0.248 177.149 177.300 0.161 0.000 1.230 113 P CA -0.750 62.434 63.100 0.140 0.000 0.776 113 P CB 0.643 32.425 31.700 0.137 0.000 0.888 114 L N 2.982 124.271 121.223 0.110 0.000 2.483 114 L HA 0.489 4.821 4.340 -0.013 0.000 0.276 114 L C 1.028 177.934 176.870 0.060 0.000 1.213 114 L CA 1.379 56.264 54.840 0.074 0.000 0.843 114 L CB -0.444 41.696 42.059 0.134 0.000 1.107 114 L HN 0.801 nan 8.230 nan 0.000 0.487 115 G N 3.033 111.714 108.800 -0.197 0.000 2.377 115 G HA2 0.209 4.161 3.960 -0.013 0.000 0.297 115 G HA3 0.209 4.161 3.960 -0.013 0.000 0.297 115 G C 0.155 174.529 174.900 -0.876 0.000 1.547 115 G CA -0.758 44.225 45.100 -0.194 0.000 0.833 115 G HN 0.487 nan 8.290 nan 0.000 0.583 116 R N -0.511 119.677 120.500 -0.521 0.000 2.127 116 R HA -0.167 4.165 4.340 -0.013 0.000 0.238 116 R C 2.284 178.214 176.300 -0.617 0.000 1.134 116 R CA 2.275 57.989 56.100 -0.644 0.000 0.975 116 R CB -0.497 29.745 30.300 -0.097 0.000 0.865 116 R HN 0.749 nan 8.270 nan 0.000 0.447 117 Y N -0.459 119.590 120.300 -0.418 0.000 2.365 117 Y HA -0.138 4.405 4.550 -0.011 0.000 0.287 117 Y C 1.496 177.238 175.900 -0.262 0.000 1.162 117 Y CA 0.916 58.861 58.100 -0.259 0.000 1.260 117 Y CB -0.447 37.912 38.460 -0.169 0.000 0.976 117 Y HN -0.033 nan 8.280 nan 0.000 0.548 118 L N -0.513 120.049 121.223 -1.100 0.000 2.375 118 L HA 0.076 4.408 4.340 -0.013 0.000 0.215 118 L C 0.442 177.231 176.870 -0.136 0.000 1.108 118 L CA 0.091 54.528 54.840 -0.672 0.000 0.830 118 L CB -0.294 41.360 42.059 -0.675 0.000 0.959 118 L HN 0.183 nan 8.230 nan 0.000 0.457 119 F N 0.425 120.287 119.950 -0.147 0.000 2.606 119 F HA 0.092 4.612 4.527 -0.012 0.000 0.347 119 F C 1.669 177.442 175.800 -0.045 0.000 1.207 119 F CA -0.674 57.278 58.000 -0.080 0.000 1.306 119 F CB -0.313 38.652 39.000 -0.059 0.000 1.657 119 F HN 0.020 nan 8.300 nan 0.000 0.606 120 T N -4.261 110.358 114.554 0.107 0.000 3.113 120 T HA -0.085 4.257 4.350 -0.013 0.000 0.263 120 T C 1.369 176.101 174.700 0.054 0.000 1.143 120 T CA 0.809 62.944 62.100 0.060 0.000 1.090 120 T CB 0.131 69.019 68.868 0.033 0.000 0.922 120 T HN 0.349 nan 8.240 nan 0.000 0.521 121 S N -0.334 115.402 115.700 0.060 0.000 2.817 121 S HA 0.398 4.861 4.470 -0.013 0.000 0.262 121 S C -0.022 174.594 174.600 0.027 0.000 1.051 121 S CA -0.562 57.659 58.200 0.035 0.000 1.185 121 S CB 0.541 63.753 63.200 0.020 0.000 1.152 121 S HN 0.437 nan 8.310 nan 0.000 0.653 122 S N 1.208 116.932 115.700 0.040 0.000 2.566 122 S HA 0.550 5.012 4.470 -0.013 0.000 0.298 122 S C -0.366 174.250 174.600 0.028 0.000 1.083 122 S CA -0.519 57.686 58.200 0.009 0.000 0.978 122 S CB 1.866 65.039 63.200 -0.045 0.000 1.073 122 S HN 0.191 nan 8.310 nan 0.000 0.491 123 T N 2.467 117.026 114.554 0.008 0.000 2.889 123 T HA 0.463 4.805 4.350 -0.013 0.000 0.291 123 T C -0.619 174.086 174.700 0.008 0.000 0.995 123 T CA -0.281 61.832 62.100 0.022 0.000 1.092 123 T CB 0.477 69.352 68.868 0.013 0.000 0.954 123 T HN 0.337 nan 8.240 nan 0.000 0.506 124 L N 3.980 125.229 121.223 0.044 0.000 2.341 124 L HA 0.735 5.068 4.340 -0.013 0.000 0.278 124 L C 0.052 176.948 176.870 0.044 0.000 1.005 124 L CA -0.041 54.823 54.840 0.041 0.000 0.818 124 L CB 1.529 43.679 42.059 0.152 0.000 1.259 124 L HN 0.881 nan 8.230 nan 0.000 0.418 125 T N 1.878 116.448 114.554 0.027 0.000 2.883 125 T HA 0.669 5.012 4.350 -0.013 0.000 0.296 125 T C -0.770 173.954 174.700 0.040 0.000 1.117 125 T CA -0.932 61.188 62.100 0.033 0.000 1.006 125 T CB 1.655 70.537 68.868 0.022 0.000 1.191 125 T HN 0.752 nan 8.240 nan 0.000 0.508 126 R N 0.736 121.265 120.500 0.048 0.000 2.502 126 R HA 0.474 4.806 4.340 -0.013 0.000 0.300 126 R C -0.732 175.610 176.300 0.071 0.000 0.984 126 R CA -0.536 55.603 56.100 0.064 0.000 0.882 126 R CB 1.055 31.393 30.300 0.064 0.000 1.180 126 R HN 0.886 nan 8.270 nan 0.000 0.444 127 D N 3.625 124.085 120.400 0.099 0.000 2.431 127 D HA 0.083 4.715 4.640 -0.013 0.000 0.213 127 D C -0.429 175.993 176.300 0.203 0.000 1.130 127 D CA -0.005 54.063 54.000 0.113 0.000 0.834 127 D CB 0.198 41.049 40.800 0.085 0.000 0.985 127 D HN 0.254 nan 8.370 nan 0.000 0.504 128 F N 0.423 120.375 119.950 0.003 0.000 2.622 128 F HA 0.529 5.049 4.527 -0.012 0.000 0.318 128 F C -2.292 173.510 175.800 0.002 0.000 1.135 128 F CA -1.170 56.829 58.000 -0.002 0.000 1.015 128 F CB 1.534 40.525 39.000 -0.014 0.000 1.275 128 F HN -0.105 nan 8.300 nan 0.000 0.457 129 I N 5.204 125.454 120.570 -0.533 0.000 2.680 129 I HA 0.461 4.623 4.170 -0.013 0.000 0.291 129 I C -1.929 173.878 176.117 -0.517 0.000 1.244 129 I CA -0.008 61.059 61.300 -0.388 0.000 1.042 129 I CB 1.970 39.895 38.000 -0.124 0.000 1.277 129 I HN 0.740 nan 8.210 nan 0.000 0.423 130 E N 6.911 126.879 120.200 -0.387 0.000 2.314 130 E HA 0.538 4.880 4.350 -0.013 0.000 0.272 130 E C -1.302 175.373 176.600 0.125 0.000 0.884 130 E CA -0.807 55.482 56.400 -0.184 0.000 0.753 130 E CB 3.106 32.669 29.700 -0.228 0.000 1.213 130 E HN 0.468 nan 8.360 nan 0.000 0.432 131 I N 1.574 122.254 120.570 0.183 0.000 2.428 131 I HA 0.474 4.637 4.170 -0.013 0.000 0.296 131 I C 0.561 176.884 176.117 0.343 0.000 0.985 131 I CA -0.242 61.213 61.300 0.258 0.000 1.260 131 I CB 1.506 39.577 38.000 0.117 0.000 1.389 131 I HN 0.526 nan 8.210 nan 0.000 0.484 132 G N 5.212 114.170 108.800 0.262 0.000 2.714 132 G HA2 0.753 4.706 3.960 -0.013 0.000 0.292 132 G HA3 0.753 4.706 3.960 -0.013 0.000 0.292 132 G C -1.174 173.753 174.900 0.044 0.000 1.308 132 G CA -0.648 44.369 45.100 -0.139 0.000 0.964 132 G HN 0.496 nan 8.290 nan 0.000 0.484 133 R N -0.606 119.825 120.500 -0.115 0.000 2.668 133 R HA 0.456 4.788 4.340 -0.013 0.000 0.272 133 R C -2.230 173.970 176.300 -0.167 0.000 1.019 133 R CA -0.730 55.288 56.100 -0.136 0.000 0.894 133 R CB 2.739 32.898 30.300 -0.234 0.000 1.228 133 R HN 0.611 nan 8.270 nan 0.000 0.460 134 D N 0.481 120.785 120.400 -0.160 0.000 2.616 134 D HA 0.338 4.971 4.640 -0.013 0.000 0.238 134 D C -0.643 175.578 176.300 -0.132 0.000 1.354 134 D CA 0.246 54.172 54.000 -0.123 0.000 0.970 134 D CB 1.553 42.305 40.800 -0.080 0.000 1.369 134 D HN 0.746 nan 8.370 nan 0.000 0.585 135 A N 3.053 125.795 122.820 -0.130 0.000 2.640 135 A HA 0.161 4.473 4.320 -0.013 0.000 0.300 135 A C 1.607 179.099 177.584 -0.154 0.000 1.499 135 A CA 1.936 53.899 52.037 -0.123 0.000 0.759 135 A CB -1.994 16.951 19.000 -0.092 0.000 1.048 135 A HN 1.951 nan 8.150 nan 0.000 0.450 136 G N -2.856 105.813 108.800 -0.218 0.000 2.217 136 G HA2 -0.198 3.755 3.960 -0.013 0.000 0.246 136 G HA3 -0.198 3.755 3.960 -0.013 0.000 0.246 136 G C 0.157 174.892 174.900 -0.275 0.000 0.990 136 G CA 0.358 45.313 45.100 -0.241 0.000 0.627 136 G HN 1.402 nan 8.290 nan 0.000 0.522 137 L N -0.568 120.518 121.223 -0.229 0.000 2.344 137 L HA 0.719 5.052 4.340 -0.013 0.000 0.272 137 L C 0.256 177.056 176.870 -0.118 0.000 1.035 137 L CA -1.182 53.617 54.840 -0.068 0.000 0.807 137 L CB 1.008 43.074 42.059 0.011 0.000 1.237 137 L HN 0.204 nan 8.230 nan 0.000 0.442 138 W N 0.260 121.733 121.300 0.289 0.000 2.516 138 W HA 0.677 5.329 4.660 -0.013 0.000 0.343 138 W C 0.434 177.170 176.519 0.361 0.000 1.094 138 W CA -0.319 57.148 57.345 0.204 0.000 1.250 138 W CB 1.894 31.392 29.460 0.063 0.000 1.308 138 W HN 0.503 nan 8.180 nan 0.000 0.588 139 G N 0.760 109.913 108.800 0.589 0.000 2.721 139 G HA2 0.854 4.806 3.960 -0.013 0.000 0.296 139 G HA3 0.854 4.806 3.960 -0.013 0.000 0.296 139 G C -1.602 173.596 174.900 0.496 0.000 1.383 139 G CA -1.232 44.160 45.100 0.487 0.000 0.788 139 G HN 0.572 nan 8.290 nan 0.000 0.500 140 R N -1.409 119.364 120.500 0.455 0.000 2.716 140 R HA 0.745 5.078 4.340 -0.013 0.000 0.271 140 R C -1.214 175.303 176.300 0.361 0.000 1.028 140 R CA -1.144 55.225 56.100 0.449 0.000 0.883 140 R CB 1.582 32.095 30.300 0.355 0.000 1.250 140 R HN 0.838 nan 8.270 nan 0.000 0.465 141 R N 0.713 121.340 120.500 0.212 0.000 2.673 141 R HA 0.686 5.018 4.340 -0.013 0.000 0.281 141 R C -1.485 174.868 176.300 0.089 0.000 0.991 141 R CA -0.901 55.245 56.100 0.077 0.000 0.896 141 R CB 2.475 32.671 30.300 -0.174 0.000 1.201 141 R HN 0.612 nan 8.270 nan 0.000 0.457 142 S N 1.383 117.169 115.700 0.144 0.000 2.549 142 S HA 0.461 4.923 4.470 -0.013 0.000 0.280 142 S C -1.217 173.512 174.600 0.214 0.000 1.109 142 S CA -0.946 57.363 58.200 0.182 0.000 0.905 142 S CB 2.003 65.276 63.200 0.121 0.000 1.081 142 S HN 0.640 nan 8.310 nan 0.000 0.477 143 R N 2.361 123.026 120.500 0.274 0.000 2.265 143 R HA 0.612 4.944 4.340 -0.013 0.000 0.328 143 R C -1.357 175.007 176.300 0.107 0.000 0.969 143 R CA -0.392 55.794 56.100 0.143 0.000 0.832 143 R CB 0.236 30.583 30.300 0.079 0.000 1.139 143 R HN 0.607 nan 8.270 nan 0.000 0.457 144 L N 4.131 125.394 121.223 0.066 0.000 2.334 144 L HA 0.634 4.967 4.340 -0.013 0.000 0.272 144 L C 0.105 176.978 176.870 0.004 0.000 1.020 144 L CA -1.070 53.796 54.840 0.043 0.000 0.812 144 L CB 1.975 44.059 42.059 0.041 0.000 1.264 144 L HN 0.556 nan 8.230 nan 0.000 0.439 145 R N 2.306 122.799 120.500 -0.011 0.000 2.621 145 R HA 0.669 5.002 4.340 -0.013 0.000 0.292 145 R C -1.455 174.796 176.300 -0.081 0.000 0.969 145 R CA -0.747 55.330 56.100 -0.038 0.000 0.887 145 R CB 2.246 32.536 30.300 -0.017 0.000 1.180 145 R HN 0.462 nan 8.270 nan 0.000 0.450 146 L N 2.002 123.151 121.223 -0.122 0.000 2.316 146 L HA 0.271 4.603 4.340 -0.013 0.000 0.280 146 L C 0.049 176.856 176.870 -0.105 0.000 1.006 146 L CA -0.401 54.336 54.840 -0.172 0.000 0.836 146 L CB 1.983 43.860 42.059 -0.303 0.000 1.221 146 L HN 0.806 nan 8.230 nan 0.000 0.418 147 S N 2.622 118.280 115.700 -0.071 0.000 3.581 147 S HA -0.224 4.238 4.470 -0.013 0.000 0.354 147 S C 1.248 175.826 174.600 -0.038 0.000 1.059 147 S CA 0.991 59.164 58.200 -0.045 0.000 1.060 147 S CB -1.097 62.075 63.200 -0.047 0.000 0.908 147 S HN 1.291 nan 8.310 nan 0.000 0.475 148 G N -0.165 108.615 108.800 -0.035 0.000 2.184 148 G HA2 -0.328 3.624 3.960 -0.013 0.000 0.264 148 G HA3 -0.328 3.624 3.960 -0.013 0.000 0.264 148 G C -0.160 174.724 174.900 -0.027 0.000 0.975 148 G CA 0.804 45.890 45.100 -0.024 0.000 0.642 148 G HN 0.661 nan 8.290 nan 0.000 0.536 149 K N 1.792 122.168 120.400 -0.040 0.000 2.211 149 K HA 0.455 4.768 4.320 -0.013 0.000 0.275 149 K C -2.284 174.295 176.600 -0.035 0.000 1.024 149 K CA -1.718 54.547 56.287 -0.036 0.000 0.887 149 K CB 2.197 34.670 32.500 -0.046 0.000 1.084 149 K HN 0.150 nan 8.250 nan 0.000 0.463 150 P HA 0.269 nan 4.420 nan 0.000 0.279 150 P C -1.236 176.071 177.300 0.012 0.000 1.252 150 P CA -0.674 62.424 63.100 -0.004 0.000 0.811 150 P CB 0.909 32.610 31.700 0.003 0.000 1.035 151 L N -0.028 121.205 121.223 0.017 0.000 2.540 151 L HA 0.622 4.954 4.340 -0.013 0.000 0.256 151 L C -1.679 175.217 176.870 0.043 0.000 1.001 151 L CA -0.968 53.897 54.840 0.043 0.000 0.843 151 L CB 1.215 43.294 42.059 0.035 0.000 1.436 151 L HN 0.151 nan 8.230 nan 0.000 0.410 152 L N 2.506 123.760 121.223 0.051 0.000 2.329 152 L HA 0.665 4.998 4.340 -0.013 0.000 0.279 152 L C -1.326 175.577 176.870 0.055 0.000 1.014 152 L CA -0.521 54.344 54.840 0.042 0.000 0.814 152 L CB 1.802 43.866 42.059 0.008 0.000 1.257 152 L HN 0.869 nan 8.230 nan 0.000 0.424 153 L N 3.884 125.148 121.223 0.069 0.000 2.349 153 L HA 0.569 4.901 4.340 -0.013 0.000 0.278 153 L C -0.597 176.318 176.870 0.075 0.000 0.996 153 L CA 0.165 55.048 54.840 0.072 0.000 0.825 153 L CB 1.962 44.072 42.059 0.085 0.000 1.243 153 L HN 0.573 nan 8.230 nan 0.000 0.412 154 T N 3.997 118.590 114.554 0.065 0.000 2.807 154 T HA 0.593 4.935 4.350 -0.013 0.000 0.279 154 T C -0.804 173.924 174.700 0.047 0.000 0.993 154 T CA -0.443 61.710 62.100 0.090 0.000 0.970 154 T CB 1.234 70.167 68.868 0.108 0.000 0.950 154 T HN 0.602 nan 8.240 nan 0.000 0.441 155 E N 1.703 121.918 120.200 0.023 0.000 2.222 155 E HA 0.562 4.905 4.350 -0.013 0.000 0.267 155 E C -1.309 175.159 176.600 -0.220 0.000 0.884 155 E CA -0.874 55.431 56.400 -0.159 0.000 0.764 155 E CB 2.213 31.717 29.700 -0.327 0.000 1.169 155 E HN 0.296 nan 8.360 nan 0.000 0.413 156 L N 3.475 124.559 121.223 -0.232 0.000 2.313 156 L HA 0.489 4.822 4.340 -0.013 0.000 0.283 156 L C -1.632 175.131 176.870 -0.179 0.000 1.013 156 L CA -0.268 54.512 54.840 -0.100 0.000 0.816 156 L CB 0.441 42.507 42.059 0.012 0.000 1.236 156 L HN 0.424 nan 8.230 nan 0.000 0.419 157 F N 5.934 126.021 119.950 0.229 0.000 2.390 157 F HA 0.382 4.902 4.527 -0.012 0.000 0.361 157 F C 0.233 176.195 175.800 0.269 0.000 1.124 157 F CA -0.381 57.779 58.000 0.267 0.000 1.149 157 F CB 0.497 39.647 39.000 0.251 0.000 1.160 157 F HN 0.283 nan 8.300 nan 0.000 0.501 158 L N 6.125 127.509 121.223 0.269 0.000 2.452 158 L HA 0.138 4.471 4.340 -0.013 0.000 0.267 158 L C -0.966 175.867 176.870 -0.061 0.000 1.188 158 L CA -1.582 53.311 54.840 0.088 0.000 0.821 158 L CB 0.688 42.796 42.059 0.082 0.000 1.102 158 L HN 0.376 nan 8.230 nan 0.000 0.470 159 P HA -0.167 nan 4.420 nan 0.000 0.225 159 P C 0.938 178.019 177.300 -0.366 0.000 1.148 159 P CA 1.127 63.807 63.100 -0.699 0.000 0.779 159 P CB 0.204 31.535 31.700 -0.615 0.000 0.780 160 A N 0.527 123.198 122.820 -0.248 0.000 2.066 160 A HA -0.018 4.295 4.320 -0.013 0.000 0.218 160 A C 1.496 178.626 177.584 -0.756 0.000 1.157 160 A CA 0.765 52.636 52.037 -0.276 0.000 0.670 160 A CB -1.201 17.790 19.000 -0.015 0.000 0.804 160 A HN 0.423 nan 8.150 nan 0.000 0.453 161 S N -0.064 115.157 115.700 -0.798 0.000 2.584 161 S HA 0.246 4.709 4.470 -0.013 0.000 0.270 161 S C -1.463 172.609 174.600 -0.881 0.000 1.346 161 S CA -0.459 56.973 58.200 -1.281 0.000 1.018 161 S CB 0.422 63.289 63.200 -0.556 0.000 0.899 161 S HN 0.248 nan 8.310 nan 0.000 0.542 162 P HA 0.085 nan 4.420 nan 0.000 0.247 162 P C 0.762 177.672 177.300 -0.649 0.000 1.225 162 P CA 0.169 62.878 63.100 -0.652 0.000 0.768 162 P CB -0.132 31.305 31.700 -0.437 0.000 1.020 163 L N -1.980 118.721 121.223 -0.870 0.000 2.395 163 L HA 0.026 4.359 4.340 -0.013 0.000 0.218 163 L C 1.177 177.632 176.870 -0.692 0.000 1.130 163 L CA 1.070 55.339 54.840 -0.951 0.000 0.826 163 L CB -0.907 40.464 42.059 -1.148 0.000 0.941 163 L HN -0.050 nan 8.230 nan 0.000 0.451 164 Y N 0.000 120.147 120.300 -0.254 0.000 2.660 164 Y HA 0.000 4.542 4.550 -0.013 0.000 0.201 164 Y CA 0.000 58.025 58.100 -0.125 0.000 1.940 164 Y CB 0.000 38.392 38.460 -0.113 0.000 1.050 164 Y HN 0.000 nan 8.280 nan 0.000 0.758