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 2p5v_1_H DATA FIRST_RESID 5 DATA SEQUENCE TLDKTDIKIL QVLQENGRLT NVELSERVAL SPSPCLRRLK QLEDAGIVRQ DATA SEQUENCE YAALLSPESV NLGLQAFIRV SIRKAKDARE DFAASVRKWP EVLSCFALTG DATA SEQUENCE ETDYLLQAFF TDXNAFSHFV LDTLLSHHGV QDAQSSFVLK EIKHTTSLPL DATA SEQUENCE NHLL 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.694 174.700 -0.010 0.000 1.109 5 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 5 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 6 L N 5.803 127.016 121.223 -0.017 0.000 2.305 6 L HA 0.573 4.913 4.340 -0.000 0.000 0.284 6 L C 0.153 177.006 176.870 -0.027 0.000 1.013 6 L CA -0.433 54.393 54.840 -0.024 0.000 0.819 6 L CB 1.651 43.688 42.059 -0.035 0.000 1.227 6 L HN 0.763 nan 8.230 nan 0.000 0.417 7 D N 1.654 122.041 120.400 -0.022 0.000 2.478 7 D HA 0.224 4.864 4.640 -0.000 0.000 0.263 7 D C 0.740 177.026 176.300 -0.025 0.000 1.153 7 D CA -0.611 53.377 54.000 -0.021 0.000 1.038 7 D CB 0.857 41.649 40.800 -0.014 0.000 1.120 7 D HN 0.210 nan 8.370 nan 0.000 0.564 8 K N -0.896 119.491 120.400 -0.022 0.000 2.113 8 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 8 K C 1.956 178.546 176.600 -0.018 0.000 1.047 8 K CA 2.206 58.480 56.287 -0.022 0.000 0.928 8 K CB -0.453 32.037 32.500 -0.016 0.000 0.716 8 K HN 0.466 nan 8.250 nan 0.000 0.446 9 T N 1.047 115.593 114.554 -0.013 0.000 2.812 9 T HA -0.091 4.259 4.350 -0.000 0.000 0.264 9 T C 1.201 175.896 174.700 -0.008 0.000 1.042 9 T CA 1.289 63.384 62.100 -0.009 0.000 1.140 9 T CB -0.232 68.633 68.868 -0.005 0.000 0.870 9 T HN 0.191 nan 8.240 nan 0.000 0.445 10 D N 1.300 121.693 120.400 -0.011 0.000 2.117 10 D HA -0.067 4.573 4.640 -0.000 0.000 0.197 10 D C 2.128 178.418 176.300 -0.017 0.000 0.987 10 D CA 0.794 54.787 54.000 -0.011 0.000 0.829 10 D CB -0.163 40.628 40.800 -0.014 0.000 0.961 10 D HN 0.247 nan 8.370 nan 0.000 0.460 11 I N 1.106 121.660 120.570 -0.027 0.000 2.163 11 I HA -0.228 3.942 4.170 -0.000 0.000 0.243 11 I C 2.347 178.451 176.117 -0.021 0.000 1.085 11 I CA 1.026 62.304 61.300 -0.035 0.000 1.347 11 I CB -1.007 36.963 38.000 -0.050 0.000 1.044 11 I HN -0.057 nan 8.210 nan 0.000 0.408 12 K N 1.480 121.872 120.400 -0.014 0.000 2.057 12 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 12 K C 2.025 178.626 176.600 0.001 0.000 1.049 12 K CA 1.310 57.594 56.287 -0.006 0.000 0.931 12 K CB -0.455 32.042 32.500 -0.004 0.000 0.714 12 K HN 0.265 nan 8.250 nan 0.000 0.440 13 I N 0.299 120.871 120.570 0.003 0.000 2.163 13 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 13 I C 2.056 178.184 176.117 0.019 0.000 1.085 13 I CA 1.311 62.620 61.300 0.014 0.000 1.347 13 I CB -0.258 37.752 38.000 0.016 0.000 1.044 13 I HN 0.121 nan 8.210 nan 0.000 0.408 14 L N -0.235 120.993 121.223 0.008 0.000 2.056 14 L HA -0.222 4.118 4.340 -0.000 0.000 0.207 14 L C 2.647 179.520 176.870 0.005 0.000 1.078 14 L CA 1.329 56.171 54.840 0.004 0.000 0.749 14 L CB -0.673 41.380 42.059 -0.010 0.000 0.901 14 L HN 0.269 nan 8.230 nan 0.000 0.433 15 Q N -0.474 119.327 119.800 0.001 0.000 2.061 15 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 15 Q C 2.375 178.381 176.000 0.011 0.000 0.984 15 Q CA 1.736 57.541 55.803 0.003 0.000 0.846 15 Q CB -0.250 28.487 28.738 -0.001 0.000 0.902 15 Q HN 0.349 nan 8.270 nan 0.000 0.421 16 V N 0.797 120.720 119.914 0.015 0.000 2.307 16 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 16 V C 2.093 178.207 176.094 0.034 0.000 1.045 16 V CA 1.492 63.804 62.300 0.020 0.000 1.024 16 V CB -0.365 31.470 31.823 0.019 0.000 0.651 16 V HN 0.341 nan 8.190 nan 0.000 0.449 17 L N -0.718 120.535 121.223 0.049 0.000 2.291 17 L HA -0.139 4.201 4.340 -0.000 0.000 0.214 17 L C 2.586 179.499 176.870 0.071 0.000 1.120 17 L CA 1.063 55.956 54.840 0.088 0.000 0.799 17 L CB -0.523 41.622 42.059 0.143 0.000 0.925 17 L HN 0.371 nan 8.230 nan 0.000 0.446 18 Q N -0.191 119.628 119.800 0.032 0.000 2.124 18 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 18 Q C 1.949 177.958 176.000 0.015 0.000 0.977 18 Q CA 1.206 57.016 55.803 0.012 0.000 0.850 18 Q CB 0.099 28.837 28.738 -0.001 0.000 0.901 18 Q HN 0.459 nan 8.270 nan 0.000 0.429 19 E N -0.017 120.194 120.200 0.018 0.000 2.190 19 E HA 0.010 4.360 4.350 -0.000 0.000 0.191 19 E C 0.452 177.064 176.600 0.021 0.000 0.978 19 E CA 0.465 56.874 56.400 0.014 0.000 0.839 19 E CB 0.177 29.884 29.700 0.011 0.000 0.787 19 E HN 0.079 nan 8.360 nan 0.000 0.473 20 N N -0.150 118.570 118.700 0.034 0.000 2.648 20 N HA 0.147 4.887 4.740 -0.000 0.000 0.261 20 N C 0.358 175.904 175.510 0.060 0.000 1.138 20 N CA -0.031 53.040 53.050 0.035 0.000 0.804 20 N CB 1.231 39.730 38.487 0.021 0.000 1.237 20 N HN -0.008 nan 8.380 nan 0.000 0.532 21 G N 1.255 110.110 108.800 0.091 0.000 2.679 21 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.212 21 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.212 21 G C 1.232 176.147 174.900 0.026 0.000 1.137 21 G CA 0.277 45.479 45.100 0.170 0.000 0.787 21 G HN 0.386 nan 8.290 nan 0.000 0.534 22 R N -0.490 120.008 120.500 -0.004 0.000 2.312 22 R HA 0.260 4.600 4.340 -0.000 0.000 0.205 22 R C 0.520 176.792 176.300 -0.046 0.000 0.904 22 R CA -0.376 55.695 56.100 -0.049 0.000 1.052 22 R CB -0.089 30.195 30.300 -0.027 0.000 1.014 22 R HN 0.279 nan 8.270 nan 0.000 0.503 23 L N 2.088 123.298 121.223 -0.023 0.000 2.578 23 L HA -0.066 4.274 4.340 -0.000 0.000 0.279 23 L C 0.911 177.761 176.870 -0.033 0.000 1.227 23 L CA 0.790 55.619 54.840 -0.017 0.000 0.900 23 L CB 0.518 42.577 42.059 0.000 0.000 1.144 23 L HN 0.006 nan 8.230 nan 0.000 0.496 24 T N 2.375 116.911 114.554 -0.029 0.000 2.898 24 T HA -0.035 4.315 4.350 -0.000 0.000 0.301 24 T C 1.216 175.902 174.700 -0.023 0.000 1.049 24 T CA -0.232 61.849 62.100 -0.032 0.000 1.095 24 T CB 0.819 69.671 68.868 -0.026 0.000 0.976 24 T HN 0.713 nan 8.240 nan 0.000 0.539 25 N N 2.052 120.738 118.700 -0.024 0.000 2.149 25 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 25 N C 1.812 177.316 175.510 -0.009 0.000 1.019 25 N CA 1.697 54.738 53.050 -0.014 0.000 0.857 25 N CB -0.511 37.967 38.487 -0.015 0.000 0.997 25 N HN 0.438 nan 8.380 nan 0.000 0.426 26 V N 0.858 120.766 119.914 -0.011 0.000 2.231 26 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 26 V C 2.126 178.216 176.094 -0.006 0.000 1.054 26 V CA 2.083 64.378 62.300 -0.008 0.000 1.015 26 V CB -0.620 31.198 31.823 -0.009 0.000 0.638 26 V HN 0.429 nan 8.190 nan 0.000 0.444 27 E N -0.454 119.742 120.200 -0.007 0.000 2.077 27 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 27 E C 2.123 178.723 176.600 -0.001 0.000 0.989 27 E CA 1.412 57.810 56.400 -0.004 0.000 0.800 27 E CB -0.271 29.426 29.700 -0.005 0.000 0.746 27 E HN 0.425 nan 8.360 nan 0.000 0.452 28 L N 1.118 122.340 121.223 -0.001 0.000 2.012 28 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 28 L C 2.142 179.014 176.870 0.004 0.000 1.073 28 L CA 1.807 56.649 54.840 0.004 0.000 0.748 28 L CB -0.538 41.526 42.059 0.007 0.000 0.891 28 L HN -0.067 nan 8.230 nan 0.000 0.431 29 S N -0.365 115.335 115.700 0.001 0.000 2.365 29 S HA -0.249 4.221 4.470 -0.000 0.000 0.225 29 S C 1.812 176.413 174.600 0.001 0.000 1.039 29 S CA 1.670 59.871 58.200 0.001 0.000 1.033 29 S CB -0.431 62.768 63.200 -0.001 0.000 0.887 29 S HN 0.518 nan 8.310 nan 0.000 0.447 30 E N 0.932 121.132 120.200 -0.000 0.000 2.051 30 E HA -0.033 4.317 4.350 -0.000 0.000 0.192 30 E C 2.361 178.961 176.600 0.001 0.000 0.991 30 E CA 0.919 57.319 56.400 -0.000 0.000 0.799 30 E CB -0.080 29.619 29.700 -0.001 0.000 0.748 30 E HN 0.360 nan 8.360 nan 0.000 0.449 31 R N -0.022 120.479 120.500 0.002 0.000 2.115 31 R HA -0.059 4.281 4.340 -0.000 0.000 0.230 31 R C 2.152 178.454 176.300 0.002 0.000 1.111 31 R CA 1.456 57.558 56.100 0.003 0.000 0.976 31 R CB -0.216 30.087 30.300 0.004 0.000 0.870 31 R HN 0.256 nan 8.270 nan 0.000 0.445 32 V N -2.698 117.218 119.914 0.003 0.000 3.647 32 V HA 0.433 4.553 4.120 -0.000 0.000 0.279 32 V C 0.749 176.844 176.094 0.001 0.000 1.314 32 V CA 0.291 62.592 62.300 0.002 0.000 1.125 32 V CB -0.026 31.799 31.823 0.004 0.000 0.907 32 V HN 0.229 nan 8.190 nan 0.000 0.434 33 A N 0.048 122.868 122.820 0.000 0.000 2.667 33 A HA -0.144 4.176 4.320 -0.000 0.000 0.298 33 A C -0.167 177.417 177.584 -0.000 0.000 1.483 33 A CA 1.447 53.484 52.037 -0.000 0.000 0.738 33 A CB -2.305 16.695 19.000 -0.001 0.000 1.067 33 A HN 0.711 nan 8.150 nan 0.000 0.451 34 L N -0.369 120.854 121.223 0.000 0.000 2.333 34 L HA 0.609 4.949 4.340 -0.000 0.000 0.263 34 L C 0.768 177.638 176.870 -0.000 0.000 1.014 34 L CA -0.892 53.948 54.840 0.000 0.000 0.820 34 L CB 2.228 44.287 42.059 0.001 0.000 1.352 34 L HN 0.337 nan 8.230 nan 0.000 0.421 35 S N 1.326 117.026 115.700 -0.000 0.000 2.585 35 S HA 0.137 4.607 4.470 -0.000 0.000 0.273 35 S C -1.753 172.847 174.600 -0.001 0.000 1.339 35 S CA -0.927 57.273 58.200 -0.001 0.000 1.028 35 S CB 1.088 64.288 63.200 -0.001 0.000 0.906 35 S HN 0.443 nan 8.310 nan 0.000 0.528 36 P HA -0.114 nan 4.420 nan 0.000 0.216 36 P C 1.319 178.619 177.300 -0.001 0.000 1.157 36 P CA 1.296 64.395 63.100 -0.002 0.000 0.880 36 P CB 0.063 31.761 31.700 -0.003 0.000 0.791 37 S N -0.680 115.020 115.700 -0.001 0.000 2.357 37 S HA -0.026 4.444 4.470 -0.000 0.000 0.221 37 S C -0.574 174.026 174.600 0.001 0.000 1.031 37 S CA 1.771 59.971 58.200 -0.000 0.000 0.982 37 S CB -2.021 61.179 63.200 -0.000 0.000 0.853 37 S HN 0.276 nan 8.310 nan 0.000 0.458 38 P HA -0.003 nan 4.420 nan 0.000 0.220 38 P C 1.628 178.930 177.300 0.003 0.000 1.148 38 P CA 0.612 63.713 63.100 0.002 0.000 0.803 38 P CB -0.180 31.521 31.700 0.001 0.000 0.782 39 C N -0.845 118.457 119.300 0.003 0.000 2.476 39 C HA -0.005 4.455 4.460 -0.000 0.000 0.278 39 C C 2.550 177.545 174.990 0.008 0.000 1.274 39 C CA 0.236 59.257 59.018 0.006 0.000 1.713 39 C CB -1.780 25.962 27.740 0.004 0.000 2.039 39 C HN 0.140 nan 8.230 nan 0.000 0.484 40 L N 0.772 121.999 121.223 0.006 0.000 2.079 40 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 40 L C 2.800 179.677 176.870 0.010 0.000 1.081 40 L CA 1.952 56.796 54.840 0.007 0.000 0.752 40 L CB -0.636 41.424 42.059 0.002 0.000 0.896 40 L HN 0.373 nan 8.230 nan 0.000 0.433 41 R N -0.519 119.986 120.500 0.008 0.000 2.073 41 R HA -0.110 4.230 4.340 -0.000 0.000 0.229 41 R C 2.474 178.781 176.300 0.011 0.000 1.120 41 R CA 1.250 57.355 56.100 0.009 0.000 0.967 41 R CB -0.092 30.212 30.300 0.006 0.000 0.862 41 R HN 0.305 nan 8.270 nan 0.000 0.436 42 R N 0.050 120.556 120.500 0.010 0.000 2.091 42 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 42 R C 2.218 178.528 176.300 0.018 0.000 1.136 42 R CA 1.429 57.536 56.100 0.011 0.000 0.959 42 R CB -0.463 29.842 30.300 0.009 0.000 0.856 42 R HN 0.167 nan 8.270 nan 0.000 0.437 43 L N 1.358 122.595 121.223 0.025 0.000 2.083 43 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 43 L C 1.670 178.567 176.870 0.045 0.000 1.083 43 L CA 1.846 56.710 54.840 0.041 0.000 0.752 43 L CB -0.222 41.868 42.059 0.051 0.000 0.899 43 L HN -0.053 nan 8.230 nan 0.000 0.433 44 K N -0.403 120.018 120.400 0.034 0.000 2.057 44 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 44 K C 2.060 178.676 176.600 0.027 0.000 1.050 44 K CA 1.460 57.767 56.287 0.033 0.000 0.935 44 K CB -0.395 32.119 32.500 0.024 0.000 0.715 44 K HN 0.546 nan 8.250 nan 0.000 0.439 45 Q N 0.546 120.358 119.800 0.019 0.000 2.096 45 Q HA -0.097 4.243 4.340 -0.000 0.000 0.204 45 Q C 2.288 178.296 176.000 0.013 0.000 0.982 45 Q CA 1.204 57.016 55.803 0.014 0.000 0.850 45 Q CB -0.197 28.547 28.738 0.010 0.000 0.901 45 Q HN 0.247 nan 8.270 nan 0.000 0.422 46 L N 0.382 121.615 121.223 0.016 0.000 2.093 46 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 46 L C 2.185 179.060 176.870 0.008 0.000 1.085 46 L CA 1.105 55.951 54.840 0.010 0.000 0.755 46 L CB -0.334 41.732 42.059 0.012 0.000 0.904 46 L HN 0.222 nan 8.230 nan 0.000 0.435 47 E N 0.062 120.276 120.200 0.024 0.000 2.106 47 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 47 E C 1.483 178.093 176.600 0.016 0.000 0.984 47 E CA 1.214 57.629 56.400 0.026 0.000 0.806 47 E CB -0.039 29.702 29.700 0.069 0.000 0.750 47 E HN 0.500 nan 8.360 nan 0.000 0.458 48 D N 0.311 120.722 120.400 0.018 0.000 2.277 48 D HA -0.021 4.619 4.640 -0.000 0.000 0.208 48 D C 1.547 177.852 176.300 0.007 0.000 0.962 48 D CA 0.610 54.618 54.000 0.013 0.000 0.865 48 D CB 0.003 40.812 40.800 0.014 0.000 0.939 48 D HN 0.103 nan 8.370 nan 0.000 0.510 49 A N -0.002 122.821 122.820 0.005 0.000 2.206 49 A HA 0.355 4.675 4.320 -0.000 0.000 0.211 49 A C 1.907 179.490 177.584 -0.001 0.000 1.158 49 A CA 1.231 53.269 52.037 0.002 0.000 0.761 49 A CB -0.289 18.712 19.000 0.002 0.000 0.801 49 A HN 0.258 nan 8.150 nan 0.000 0.473 50 G N -0.936 107.862 108.800 -0.004 0.000 2.176 50 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.253 50 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.253 50 G C 0.907 175.796 174.900 -0.019 0.000 0.979 50 G CA 0.497 45.591 45.100 -0.010 0.000 0.641 50 G HN 0.427 nan 8.290 nan 0.000 0.530 51 I N 0.510 121.068 120.570 -0.019 0.000 2.142 51 I HA -0.048 4.122 4.170 -0.000 0.000 0.240 51 I C 1.446 177.533 176.117 -0.050 0.000 1.078 51 I CA 1.144 62.430 61.300 -0.023 0.000 1.343 51 I CB -0.252 37.739 38.000 -0.016 0.000 1.046 51 I HN 0.080 nan 8.210 nan 0.000 0.405 52 V N 3.039 122.909 119.914 -0.073 0.000 2.427 52 V HA 0.065 4.185 4.120 -0.000 0.000 0.268 52 V C 1.265 177.273 176.094 -0.144 0.000 1.046 52 V CA -0.036 62.171 62.300 -0.155 0.000 0.970 52 V CB 0.748 32.441 31.823 -0.216 0.000 1.001 52 V HN 0.429 nan 8.190 nan 0.000 0.476 53 R N 3.430 123.844 120.500 -0.144 0.000 2.254 53 R HA 0.331 4.671 4.340 -0.000 0.000 0.193 53 R C 0.632 176.864 176.300 -0.114 0.000 0.929 53 R CA -0.047 55.995 56.100 -0.096 0.000 1.038 53 R CB 0.761 31.028 30.300 -0.056 0.000 1.009 53 R HN 0.637 nan 8.270 nan 0.000 0.512 54 Q N -0.308 119.371 119.800 -0.201 0.000 2.527 54 Q HA 0.286 4.626 4.340 -0.000 0.000 0.280 54 Q C -1.947 173.860 176.000 -0.323 0.000 0.977 54 Q CA -0.828 54.876 55.803 -0.165 0.000 0.837 54 Q CB 1.999 30.697 28.738 -0.066 0.000 1.454 54 Q HN 0.123 nan 8.270 nan 0.000 0.387 55 Y N -0.083 120.217 120.300 -0.000 0.000 2.377 55 Y HA 0.805 5.354 4.550 -0.000 0.000 0.339 55 Y C -0.067 175.831 175.900 -0.004 0.000 1.011 55 Y CA -0.366 57.733 58.100 -0.003 0.000 1.093 55 Y CB 2.407 40.865 38.460 -0.003 0.000 1.201 55 Y HN 0.617 nan 8.280 nan 0.000 0.455 56 A N 1.578 124.481 122.820 0.138 0.000 2.488 56 A HA 0.822 5.142 4.320 -0.000 0.000 0.298 56 A C -1.229 176.388 177.584 0.055 0.000 1.044 56 A CA -0.714 51.366 52.037 0.071 0.000 0.693 56 A CB 0.742 19.762 19.000 0.034 0.000 1.272 56 A HN 0.874 nan 8.150 nan 0.000 0.402 57 A N 2.076 124.916 122.820 0.034 0.000 2.409 57 A HA 0.604 4.924 4.320 -0.000 0.000 0.267 57 A C -0.285 177.302 177.584 0.005 0.000 1.127 57 A CA -0.032 52.014 52.037 0.016 0.000 0.795 57 A CB -0.282 18.722 19.000 0.006 0.000 1.061 57 A HN 0.832 nan 8.150 nan 0.000 0.502 58 L N 3.864 125.089 121.223 0.003 0.000 2.272 58 L HA 0.424 4.764 4.340 -0.000 0.000 0.289 58 L C -0.342 176.521 176.870 -0.012 0.000 1.032 58 L CA -0.253 54.586 54.840 -0.002 0.000 0.810 58 L CB 0.949 43.010 42.059 0.004 0.000 1.205 58 L HN 0.591 nan 8.230 nan 0.000 0.422 59 L N 1.651 122.853 121.223 -0.035 0.000 2.352 59 L HA 0.418 4.758 4.340 -0.000 0.000 0.269 59 L C 0.610 177.445 176.870 -0.059 0.000 1.034 59 L CA -0.507 54.303 54.840 -0.050 0.000 0.806 59 L CB 1.803 43.817 42.059 -0.075 0.000 1.244 59 L HN 0.563 nan 8.230 nan 0.000 0.447 60 S N 1.241 116.913 115.700 -0.047 0.000 2.448 60 S HA 0.245 4.715 4.470 -0.000 0.000 0.279 60 S C -1.721 172.830 174.600 -0.082 0.000 1.195 60 S CA -1.302 56.873 58.200 -0.040 0.000 1.051 60 S CB 1.012 64.204 63.200 -0.012 0.000 0.948 60 S HN 0.342 nan 8.310 nan 0.000 0.493 61 P HA -0.104 nan 4.420 nan 0.000 0.215 61 P C 0.913 178.185 177.300 -0.046 0.000 1.153 61 P CA 1.237 64.234 63.100 -0.171 0.000 0.853 61 P CB 0.104 31.708 31.700 -0.161 0.000 0.788 62 E N -0.172 120.029 120.200 0.003 0.000 2.110 62 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 62 E C 2.139 178.742 176.600 0.004 0.000 0.988 62 E CA 1.779 58.192 56.400 0.021 0.000 0.804 62 E CB -1.000 28.719 29.700 0.031 0.000 0.745 62 E HN 0.335 nan 8.360 nan 0.000 0.458 63 S N 0.260 115.955 115.700 -0.009 0.000 2.419 63 S HA -0.114 4.356 4.470 -0.000 0.000 0.233 63 S C 1.769 176.358 174.600 -0.017 0.000 1.016 63 S CA 1.015 59.208 58.200 -0.011 0.000 0.974 63 S CB -0.347 62.844 63.200 -0.015 0.000 0.786 63 S HN 0.220 nan 8.310 nan 0.000 0.492 64 V N -1.512 118.383 119.914 -0.031 0.000 3.177 64 V HA 0.472 4.592 4.120 -0.000 0.000 0.342 64 V C 0.344 176.427 176.094 -0.018 0.000 1.379 64 V CA -0.026 62.254 62.300 -0.032 0.000 1.191 64 V CB -1.650 30.138 31.823 -0.057 0.000 1.167 64 V HN 0.475 nan 8.190 nan 0.000 0.471 65 N N 0.690 119.390 118.700 -0.000 0.000 2.758 65 N HA -0.203 4.536 4.740 -0.000 0.000 0.248 65 N C -0.434 175.100 175.510 0.040 0.000 1.076 65 N CA 0.911 53.974 53.050 0.021 0.000 0.696 65 N CB -1.583 36.916 38.487 0.019 0.000 0.979 65 N HN 0.740 nan 8.380 nan 0.000 0.550 66 L N -0.526 120.723 121.223 0.042 0.000 2.599 66 L HA 0.447 4.787 4.340 -0.000 0.000 0.241 66 L C 1.632 178.608 176.870 0.176 0.000 1.207 66 L CA -0.075 54.828 54.840 0.105 0.000 0.987 66 L CB 0.679 42.762 42.059 0.041 0.000 1.318 66 L HN 0.325 nan 8.230 nan 0.000 0.458 67 G N 1.097 109.983 108.800 0.142 0.000 2.920 67 G HA2 0.049 4.009 3.960 -0.000 0.000 0.208 67 G HA3 0.049 4.009 3.960 -0.000 0.000 0.208 67 G C 0.183 175.167 174.900 0.139 0.000 1.159 67 G CA 0.114 45.289 45.100 0.125 0.000 0.784 67 G HN 0.249 nan 8.290 nan 0.000 0.535 68 L N 0.559 121.893 121.223 0.185 0.000 2.316 68 L HA 0.485 4.825 4.340 -0.000 0.000 0.280 68 L C -0.493 176.469 176.870 0.154 0.000 1.006 68 L CA -0.841 54.096 54.840 0.162 0.000 0.836 68 L CB 1.851 44.003 42.059 0.156 0.000 1.221 68 L HN 0.062 nan 8.230 nan 0.000 0.418 69 Q N 3.730 123.537 119.800 0.012 0.000 2.325 69 Q HA 0.796 5.136 4.340 -0.000 0.000 0.262 69 Q C -1.182 174.697 176.000 -0.202 0.000 0.968 69 Q CA -0.603 54.978 55.803 -0.370 0.000 0.877 69 Q CB 1.565 30.005 28.738 -0.497 0.000 1.253 69 Q HN 0.819 nan 8.270 nan 0.000 0.448 70 A N 4.087 126.728 122.820 -0.298 0.000 2.330 70 A HA 0.668 4.988 4.320 -0.000 0.000 0.327 70 A C -1.468 175.857 177.584 -0.431 0.000 1.155 70 A CA -0.528 51.300 52.037 -0.349 0.000 0.803 70 A CB 0.618 19.508 19.000 -0.184 0.000 1.208 70 A HN 0.744 nan 8.150 nan 0.000 0.477 71 F N 2.111 121.889 119.950 -0.286 0.000 2.388 71 F HA 0.495 5.022 4.527 0.000 0.000 0.358 71 F C 0.088 175.828 175.800 -0.100 0.000 1.122 71 F CA -0.122 57.797 58.000 -0.134 0.000 1.056 71 F CB 1.421 40.351 39.000 -0.117 0.000 1.155 71 F HN 0.336 nan 8.300 nan 0.000 0.461 72 I N 4.609 125.276 120.570 0.162 0.000 2.354 72 I HA 0.431 4.601 4.170 -0.000 0.000 0.292 72 I C -0.294 175.943 176.117 0.200 0.000 0.989 72 I CA -0.809 60.602 61.300 0.185 0.000 1.188 72 I CB 1.419 39.588 38.000 0.282 0.000 1.342 72 I HN 0.431 nan 8.210 nan 0.000 0.457 73 R N 5.506 126.095 120.500 0.148 0.000 2.215 73 R HA 0.564 4.904 4.340 -0.000 0.000 0.336 73 R C -1.077 175.290 176.300 0.111 0.000 0.996 73 R CA -0.645 55.535 56.100 0.132 0.000 0.847 73 R CB 1.762 32.112 30.300 0.083 0.000 1.127 73 R HN 0.349 nan 8.270 nan 0.000 0.465 74 V N 2.569 122.561 119.914 0.130 0.000 2.398 74 V HA 0.205 4.325 4.120 -0.000 0.000 0.286 74 V C -0.024 176.086 176.094 0.026 0.000 1.026 74 V CA -0.522 61.804 62.300 0.043 0.000 0.868 74 V CB 1.972 33.779 31.823 -0.026 0.000 0.982 74 V HN 0.734 nan 8.190 nan 0.000 0.443 75 S N 5.491 121.175 115.700 -0.028 0.000 2.422 75 S HA 0.518 4.988 4.470 -0.000 0.000 0.298 75 S C -0.217 174.336 174.600 -0.079 0.000 1.118 75 S CA -0.269 57.918 58.200 -0.023 0.000 1.083 75 S CB 0.959 64.149 63.200 -0.017 0.000 0.971 75 S HN 0.566 nan 8.310 nan 0.000 0.478 76 I N 3.198 123.746 120.570 -0.036 0.000 2.581 76 I HA 0.222 4.392 4.170 -0.000 0.000 0.288 76 I C 0.659 176.759 176.117 -0.029 0.000 1.047 76 I CA -0.443 60.811 61.300 -0.076 0.000 1.374 76 I CB 0.599 38.648 38.000 0.083 0.000 1.423 76 I HN 0.530 nan 8.210 nan 0.000 0.549 77 R N 5.352 125.833 120.500 -0.032 0.000 2.590 77 R HA 0.145 4.485 4.340 -0.000 0.000 0.274 77 R C -0.365 175.956 176.300 0.034 0.000 1.061 77 R CA -0.163 55.943 56.100 0.010 0.000 1.081 77 R CB 0.405 30.724 30.300 0.033 0.000 0.984 77 R HN 0.481 nan 8.270 nan 0.000 0.448 78 K N 2.418 122.838 120.400 0.033 0.000 2.142 78 K HA 0.310 4.630 4.320 -0.000 0.000 0.250 78 K C -0.657 175.969 176.600 0.043 0.000 1.148 78 K CA -0.190 56.119 56.287 0.036 0.000 1.040 78 K CB 0.876 33.391 32.500 0.025 0.000 1.569 78 K HN 0.491 nan 8.250 nan 0.000 0.361 79 A N 2.053 124.907 122.820 0.057 0.000 2.594 79 A HA 0.348 4.668 4.320 -0.000 0.000 0.295 79 A C -1.064 176.562 177.584 0.071 0.000 1.071 79 A CA -1.091 50.984 52.037 0.062 0.000 0.685 79 A CB 0.912 19.958 19.000 0.076 0.000 1.285 79 A HN 0.484 nan 8.150 nan 0.000 0.405 80 K N 1.650 122.086 120.400 0.060 0.000 2.484 80 K HA 0.235 4.555 4.320 -0.000 0.000 0.280 80 K C -0.490 176.160 176.600 0.084 0.000 1.013 80 K CA 0.862 57.186 56.287 0.061 0.000 1.029 80 K CB 0.081 32.607 32.500 0.044 0.000 0.902 80 K HN 0.623 nan 8.250 nan 0.000 0.481 81 D N 0.409 120.863 120.400 0.090 0.000 2.946 81 D HA -0.261 4.379 4.640 -0.000 0.000 0.202 81 D C 1.017 177.416 176.300 0.165 0.000 1.068 81 D CA 1.488 55.555 54.000 0.112 0.000 1.011 81 D CB -1.138 39.721 40.800 0.099 0.000 1.105 81 D HN 0.665 nan 8.370 nan 0.000 0.425 82 A N 0.592 123.510 122.820 0.164 0.000 1.908 82 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 82 A C 2.239 179.891 177.584 0.113 0.000 1.181 82 A CA 1.963 54.091 52.037 0.151 0.000 0.627 82 A CB -0.319 18.745 19.000 0.107 0.000 0.818 82 A HN 0.351 nan 8.150 nan 0.000 0.445 83 R N -0.370 120.206 120.500 0.127 0.000 2.070 83 R HA -0.122 4.218 4.340 -0.000 0.000 0.233 83 R C 2.132 178.492 176.300 0.101 0.000 1.137 83 R CA 1.457 57.651 56.100 0.157 0.000 0.945 83 R CB -0.398 30.034 30.300 0.221 0.000 0.845 83 R HN 0.581 nan 8.270 nan 0.000 0.430 84 E N 0.939 121.193 120.200 0.091 0.000 2.051 84 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 84 E C 1.590 178.206 176.600 0.028 0.000 0.991 84 E CA 1.248 57.678 56.400 0.050 0.000 0.799 84 E CB -0.306 29.427 29.700 0.055 0.000 0.748 84 E HN 0.345 nan 8.360 nan 0.000 0.449 85 D N 0.378 120.835 120.400 0.095 0.000 2.117 85 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 85 D C 1.715 178.054 176.300 0.065 0.000 0.982 85 D CA 0.544 54.630 54.000 0.143 0.000 0.828 85 D CB -0.525 40.469 40.800 0.323 0.000 0.967 85 D HN 0.102 nan 8.370 nan 0.000 0.464 86 F N 1.754 121.574 119.950 -0.217 0.000 2.095 86 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 86 F C 2.158 177.638 175.800 -0.534 0.000 1.104 86 F CA 1.510 59.148 58.000 -0.604 0.000 1.232 86 F CB -0.490 38.142 39.000 -0.613 0.000 0.987 86 F HN -0.052 nan 8.300 nan 0.000 0.475 87 A N 0.568 123.119 122.820 -0.448 0.000 1.883 87 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 87 A C 2.456 179.768 177.584 -0.454 0.000 1.186 87 A CA 2.147 53.900 52.037 -0.473 0.000 0.624 87 A CB -1.657 17.224 19.000 -0.199 0.000 0.822 87 A HN 0.538 nan 8.150 nan 0.000 0.444 88 A N -0.704 121.932 122.820 -0.307 0.000 1.933 88 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 88 A C 2.431 179.784 177.584 -0.384 0.000 1.175 88 A CA 2.076 53.958 52.037 -0.258 0.000 0.628 88 A CB -0.753 18.172 19.000 -0.125 0.000 0.814 88 A HN 0.471 nan 8.150 nan 0.000 0.444 89 S N -0.436 114.955 115.700 -0.515 0.000 2.371 89 S HA -0.099 4.371 4.470 -0.000 0.000 0.224 89 S C 1.867 175.525 174.600 -1.570 0.000 1.029 89 S CA 1.270 58.986 58.200 -0.807 0.000 0.978 89 S CB -0.442 62.403 63.200 -0.592 0.000 0.833 89 S HN 0.333 nan 8.310 nan 0.000 0.466 90 V N 2.070 121.060 119.914 -1.541 0.000 2.392 90 V HA -0.183 3.937 4.120 -0.000 0.000 0.249 90 V C 2.366 178.051 176.094 -0.682 0.000 1.059 90 V CA 1.661 63.199 62.300 -1.271 0.000 1.051 90 V CB -0.640 30.528 31.823 -1.091 0.000 0.658 90 V HN 0.360 nan 8.190 nan 0.000 0.455 91 R N -0.133 120.038 120.500 -0.549 0.000 2.193 91 R HA -0.095 4.245 4.340 -0.000 0.000 0.229 91 R C 1.928 178.081 176.300 -0.245 0.000 1.110 91 R CA 0.964 56.872 56.100 -0.320 0.000 0.988 91 R CB -0.121 30.026 30.300 -0.255 0.000 0.871 91 R HN 0.485 nan 8.270 nan 0.000 0.458 92 K N -0.916 119.285 120.400 -0.333 0.000 2.358 92 K HA 0.039 4.359 4.320 -0.000 0.000 0.197 92 K C -0.628 176.008 176.600 0.060 0.000 1.025 92 K CA -0.085 56.114 56.287 -0.148 0.000 1.104 92 K CB 0.608 33.030 32.500 -0.129 0.000 0.855 92 K HN 0.047 nan 8.250 nan 0.000 0.531 93 W N 2.135 123.415 121.300 -0.032 0.000 2.283 93 W HA 0.261 4.921 4.660 -0.000 0.000 0.317 93 W C -2.208 174.273 176.519 -0.064 0.000 1.042 93 W CA -2.924 54.420 57.345 -0.002 0.000 1.348 93 W CB 0.557 30.063 29.460 0.076 0.000 1.216 93 W HN -0.066 nan 8.180 nan 0.000 0.404 94 P HA -0.192 nan 4.420 nan 0.000 0.222 94 P C 1.506 178.774 177.300 -0.053 0.000 1.147 94 P CA 1.700 64.814 63.100 0.025 0.000 0.790 94 P CB 0.282 31.991 31.700 0.014 0.000 0.780 95 E N -0.351 119.772 120.200 -0.129 0.000 2.268 95 E HA -0.045 4.305 4.350 -0.000 0.000 0.195 95 E C 0.232 176.647 176.600 -0.309 0.000 0.995 95 E CA 0.689 56.871 56.400 -0.364 0.000 0.836 95 E CB -0.603 28.649 29.700 -0.748 0.000 0.763 95 E HN 0.076 nan 8.360 nan 0.000 0.491 96 V N 2.489 122.330 119.914 -0.120 0.000 2.348 96 V HA 0.029 4.149 4.120 -0.000 0.000 0.270 96 V C 1.036 177.111 176.094 -0.032 0.000 1.037 96 V CA -0.241 62.033 62.300 -0.043 0.000 0.872 96 V CB 1.079 32.963 31.823 0.102 0.000 1.002 96 V HN 0.062 nan 8.190 nan 0.000 0.464 97 L N 3.687 124.898 121.223 -0.020 0.000 2.127 97 L HA 0.179 4.519 4.340 -0.000 0.000 0.203 97 L C 1.054 177.900 176.870 -0.040 0.000 1.080 97 L CA 1.443 56.283 54.840 0.001 0.000 0.768 97 L CB 0.089 42.197 42.059 0.081 0.000 0.924 97 L HN 0.636 nan 8.230 nan 0.000 0.444 98 S N -2.173 113.492 115.700 -0.059 0.000 2.536 98 S HA 0.552 5.022 4.470 -0.000 0.000 0.287 98 S C -1.378 173.088 174.600 -0.224 0.000 1.101 98 S CA -0.801 57.299 58.200 -0.167 0.000 0.950 98 S CB 2.410 65.631 63.200 0.035 0.000 1.056 98 S HN 0.112 nan 8.310 nan 0.000 0.481 99 C N 3.829 122.827 119.300 -0.503 0.000 2.607 99 C HA 0.768 5.228 4.460 -0.000 0.000 0.350 99 C C -2.032 172.660 174.990 -0.498 0.000 1.101 99 C CA -0.730 58.121 59.018 -0.279 0.000 1.282 99 C CB -0.850 26.790 27.740 -0.168 0.000 1.825 99 C HN 0.796 nan 8.230 nan 0.000 0.460 100 F N 4.382 124.457 119.950 0.208 0.000 2.529 100 F HA 0.654 5.181 4.527 -0.000 0.000 0.320 100 F C 0.666 176.558 175.800 0.153 0.000 1.118 100 F CA -0.456 57.642 58.000 0.163 0.000 0.915 100 F CB 1.577 40.637 39.000 0.100 0.000 1.161 100 F HN 0.798 nan 8.300 nan 0.000 0.445 101 A N 4.948 127.888 122.820 0.201 0.000 2.451 101 A HA 0.605 4.925 4.320 -0.000 0.000 0.266 101 A C -0.482 177.074 177.584 -0.047 0.000 1.119 101 A CA -0.105 51.812 52.037 -0.200 0.000 0.786 101 A CB -0.094 18.755 19.000 -0.250 0.000 1.061 101 A HN 0.804 nan 8.150 nan 0.000 0.503 102 L N 1.742 122.909 121.223 -0.093 0.000 2.304 102 L HA 0.468 4.808 4.340 -0.000 0.000 0.268 102 L C 1.759 178.592 176.870 -0.063 0.000 1.010 102 L CA -0.281 54.536 54.840 -0.038 0.000 0.813 102 L CB 2.032 44.089 42.059 -0.004 0.000 1.315 102 L HN 0.898 nan 8.230 nan 0.000 0.445 103 T N -3.201 111.326 114.554 -0.044 0.000 3.067 103 T HA 0.101 4.451 4.350 -0.000 0.000 0.261 103 T C 0.835 175.512 174.700 -0.038 0.000 1.110 103 T CA 0.383 62.458 62.100 -0.042 0.000 1.113 103 T CB 0.019 68.866 68.868 -0.035 0.000 0.917 103 T HN 0.653 nan 8.240 nan 0.000 0.499 104 G N 0.549 109.327 108.800 -0.036 0.000 2.630 104 G HA2 0.321 4.281 3.960 -0.000 0.000 0.223 104 G HA3 0.321 4.281 3.960 -0.000 0.000 0.223 104 G C 0.553 175.437 174.900 -0.028 0.000 1.434 104 G CA -0.110 44.973 45.100 -0.029 0.000 1.057 104 G HN 0.306 nan 8.290 nan 0.000 0.570 105 E N -0.980 119.208 120.200 -0.020 0.000 2.204 105 E HA -0.047 4.303 4.350 -0.000 0.000 0.194 105 E C 0.364 176.957 176.600 -0.012 0.000 0.989 105 E CA 0.637 57.028 56.400 -0.016 0.000 0.824 105 E CB -0.046 29.648 29.700 -0.010 0.000 0.756 105 E HN 0.300 nan 8.360 nan 0.000 0.477 106 T N 1.993 116.543 114.554 -0.007 0.000 2.761 106 T HA 0.025 4.375 4.350 -0.000 0.000 0.296 106 T C 0.004 174.693 174.700 -0.018 0.000 0.934 106 T CA -0.606 61.500 62.100 0.009 0.000 1.091 106 T CB 1.182 70.071 68.868 0.035 0.000 0.896 106 T HN 0.070 nan 8.240 nan 0.000 0.515 107 D N 1.884 122.269 120.400 -0.025 0.000 2.084 107 D HA -0.022 4.618 4.640 -0.000 0.000 0.196 107 D C -0.037 176.069 176.300 -0.322 0.000 0.985 107 D CA 1.627 55.540 54.000 -0.145 0.000 0.826 107 D CB 0.092 40.868 40.800 -0.041 0.000 0.978 107 D HN 0.576 nan 8.370 nan 0.000 0.456 108 Y N -0.713 119.632 120.300 0.075 0.000 2.406 108 Y HA 0.411 4.961 4.550 -0.000 0.000 0.340 108 Y C -0.606 175.400 175.900 0.177 0.000 0.975 108 Y CA -1.125 57.069 58.100 0.157 0.000 1.056 108 Y CB 1.938 40.541 38.460 0.238 0.000 1.210 108 Y HN -0.232 nan 8.280 nan 0.000 0.448 109 L N 4.809 126.248 121.223 0.360 0.000 2.280 109 L HA 0.610 4.950 4.340 -0.000 0.000 0.287 109 L C -1.653 175.432 176.870 0.358 0.000 1.023 109 L CA -0.555 54.488 54.840 0.338 0.000 0.819 109 L CB 0.477 42.729 42.059 0.322 0.000 1.212 109 L HN 0.469 nan 8.230 nan 0.000 0.420 110 L N 4.493 125.896 121.223 0.299 0.000 2.325 110 L HA 0.559 4.899 4.340 -0.000 0.000 0.278 110 L C -0.075 176.848 176.870 0.089 0.000 1.023 110 L CA -0.085 54.880 54.840 0.209 0.000 0.811 110 L CB 1.521 43.737 42.059 0.261 0.000 1.249 110 L HN 0.586 nan 8.230 nan 0.000 0.431 111 Q N 1.473 121.248 119.800 -0.042 0.000 2.322 111 Q HA 0.840 5.180 4.340 -0.000 0.000 0.265 111 Q C -1.269 174.574 176.000 -0.261 0.000 0.985 111 Q CA -0.497 55.101 55.803 -0.343 0.000 0.849 111 Q CB 1.875 30.418 28.738 -0.324 0.000 1.274 111 Q HN 0.837 nan 8.270 nan 0.000 0.449 112 A N 3.219 125.819 122.820 -0.367 0.000 2.556 112 A HA 0.817 5.137 4.320 -0.000 0.000 0.294 112 A C -1.851 175.404 177.584 -0.548 0.000 1.091 112 A CA -0.535 51.318 52.037 -0.306 0.000 0.704 112 A CB 1.126 20.063 19.000 -0.106 0.000 1.300 112 A HN 0.664 nan 8.150 nan 0.000 0.406 113 F N 0.064 119.694 119.950 -0.533 0.000 2.520 113 F HA 0.805 5.331 4.527 -0.000 0.000 0.322 113 F C -0.660 174.633 175.800 -0.845 0.000 1.103 113 F CA -0.204 57.544 58.000 -0.421 0.000 0.926 113 F CB 2.096 40.936 39.000 -0.267 0.000 1.154 113 F HN 0.491 nan 8.300 nan 0.000 0.453 114 F N -0.803 119.255 119.950 0.179 0.000 2.643 114 F HA 0.325 4.852 4.527 -0.000 0.000 0.314 114 F C 1.104 176.978 175.800 0.123 0.000 1.096 114 F CA -0.853 57.229 58.000 0.137 0.000 0.953 114 F CB 1.646 40.753 39.000 0.180 0.000 1.345 114 F HN 0.473 nan 8.300 nan 0.000 0.468 115 T N -2.692 112.029 114.554 0.278 0.000 2.812 115 T HA 0.089 4.439 4.350 -0.000 0.000 0.264 115 T C -0.096 174.692 174.700 0.146 0.000 1.042 115 T CA 1.676 63.876 62.100 0.167 0.000 1.140 115 T CB -0.407 68.533 68.868 0.120 0.000 0.870 115 T HN 0.663 nan 8.240 nan 0.000 0.445 119 A N 0.405 123.304 122.820 0.131 0.000 1.929 119 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 119 A C 1.771 179.453 177.584 0.162 0.000 1.176 119 A CA 1.132 53.292 52.037 0.205 0.000 0.628 119 A CB -0.839 18.329 19.000 0.281 0.000 0.816 119 A HN 0.440 nan 8.150 nan 0.000 0.444 120 F N 0.953 120.778 119.950 -0.210 0.000 2.069 120 F HA -0.188 4.339 4.527 0.000 0.000 0.298 120 F C 2.694 178.359 175.800 -0.225 0.000 1.113 120 F CA 1.886 59.484 58.000 -0.670 0.000 1.214 120 F CB -0.640 38.029 39.000 -0.552 0.000 0.978 120 F HN 0.224 nan 8.300 nan 0.000 0.474 121 S N -1.105 114.566 115.700 -0.049 0.000 2.374 121 S HA -0.344 4.126 4.470 -0.000 0.000 0.227 121 S C 2.105 176.641 174.600 -0.107 0.000 1.037 121 S CA 1.793 59.943 58.200 -0.084 0.000 1.024 121 S CB -0.753 62.469 63.200 0.038 0.000 0.861 121 S HN 0.726 nan 8.310 nan 0.000 0.456 122 H N -0.158 118.854 119.070 -0.096 0.000 2.321 122 H HA -0.079 4.477 4.556 -0.000 0.000 0.300 122 H C 1.773 177.035 175.328 -0.110 0.000 1.087 122 H CA 2.203 58.209 56.048 -0.071 0.000 1.319 122 H CB -0.743 29.018 29.762 -0.002 0.000 1.379 122 H HN 0.504 nan 8.280 nan 0.000 0.501 123 F N 0.245 120.035 119.950 -0.266 0.000 2.095 123 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 123 F C 2.266 177.774 175.800 -0.486 0.000 1.104 123 F CA 1.679 59.461 58.000 -0.363 0.000 1.232 123 F CB -0.862 38.037 39.000 -0.169 0.000 0.987 123 F HN 0.074 nan 8.300 nan 0.000 0.475 124 V N 0.765 120.260 119.914 -0.700 0.000 2.295 124 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 124 V C 2.502 178.285 176.094 -0.517 0.000 1.049 124 V CA 2.112 63.979 62.300 -0.722 0.000 1.024 124 V CB -0.636 30.781 31.823 -0.677 0.000 0.648 124 V HN 0.404 nan 8.190 nan 0.000 0.447 125 L N -0.552 120.437 121.223 -0.389 0.000 2.095 125 L HA -0.055 4.285 4.340 -0.000 0.000 0.204 125 L C 2.005 178.701 176.870 -0.290 0.000 1.080 125 L CA 1.302 55.982 54.840 -0.267 0.000 0.759 125 L CB -0.438 41.520 42.059 -0.169 0.000 0.914 125 L HN 0.354 nan 8.230 nan 0.000 0.439 126 D N -1.742 118.420 120.400 -0.397 0.000 2.367 126 D HA -0.000 4.639 4.640 -0.000 0.000 0.207 126 D C 1.640 177.706 176.300 -0.390 0.000 1.034 126 D CA 0.730 54.503 54.000 -0.378 0.000 0.861 126 D CB 0.748 41.240 40.800 -0.514 0.000 0.943 126 D HN 0.226 nan 8.370 nan 0.000 0.515 127 T N 0.188 114.408 114.554 -0.558 0.000 3.174 127 T HA 0.054 4.404 4.350 -0.000 0.000 0.252 127 T C 1.621 175.952 174.700 -0.616 0.000 0.984 127 T CA -0.220 61.512 62.100 -0.613 0.000 1.113 127 T CB 0.236 68.568 68.868 -0.893 0.000 1.088 127 T HN -0.066 nan 8.240 nan 0.000 0.442 128 L N 1.570 122.245 121.223 -0.914 0.000 2.007 128 L HA 0.273 4.613 4.340 -0.000 0.000 0.205 128 L C 2.002 178.750 176.870 -0.204 0.000 1.073 128 L CA 1.742 56.237 54.840 -0.575 0.000 0.744 128 L CB -0.726 40.906 42.059 -0.712 0.000 0.898 128 L HN 0.200 nan 8.230 nan 0.000 0.435 129 L N -0.487 120.593 121.223 -0.239 0.000 2.291 129 L HA -0.071 4.269 4.340 -0.000 0.000 0.214 129 L C 2.363 179.193 176.870 -0.066 0.000 1.120 129 L CA 0.997 55.763 54.840 -0.124 0.000 0.799 129 L CB -0.574 41.407 42.059 -0.129 0.000 0.925 129 L HN 0.465 nan 8.230 nan 0.000 0.446 130 S N -2.486 113.166 115.700 -0.080 0.000 2.522 130 S HA -0.098 4.372 4.470 -0.000 0.000 0.227 130 S C 1.019 175.644 174.600 0.041 0.000 0.986 130 S CA -0.134 58.046 58.200 -0.033 0.000 0.929 130 S CB -0.495 62.663 63.200 -0.069 0.000 0.769 130 S HN 0.364 nan 8.310 nan 0.000 0.529 131 H N 2.714 121.783 119.070 -0.001 0.000 2.964 131 H HA 0.016 4.572 4.556 -0.000 0.000 0.328 131 H C 1.516 176.839 175.328 -0.008 0.000 1.030 131 H CA 1.156 57.233 56.048 0.048 0.000 1.445 131 H CB 0.575 30.423 29.762 0.144 0.000 1.449 131 H HN 0.642 nan 8.280 nan 0.000 0.581 132 H N 1.997 120.994 119.070 -0.123 0.000 2.456 132 H HA -0.037 4.519 4.556 -0.000 0.000 0.296 132 H C 1.768 177.164 175.328 0.114 0.000 1.079 132 H CA 1.239 57.275 56.048 -0.019 0.000 1.322 132 H CB -0.145 29.562 29.762 -0.092 0.000 1.388 132 H HN 0.602 nan 8.280 nan 0.000 0.538 133 G N 0.588 109.279 108.800 -0.182 0.000 2.985 133 G HA2 0.117 4.077 3.960 -0.000 0.000 0.209 133 G HA3 0.117 4.077 3.960 -0.000 0.000 0.209 133 G C -0.110 174.738 174.900 -0.086 0.000 1.165 133 G CA 0.158 45.221 45.100 -0.062 0.000 0.776 133 G HN 0.277 nan 8.290 nan 0.000 0.541 134 V N 1.212 121.095 119.914 -0.053 0.000 2.348 134 V HA 0.146 4.266 4.120 -0.000 0.000 0.270 134 V C 1.186 177.232 176.094 -0.080 0.000 1.037 134 V CA -0.264 61.935 62.300 -0.168 0.000 0.872 134 V CB 1.341 33.072 31.823 -0.152 0.000 1.002 134 V HN 0.448 nan 8.190 nan 0.000 0.464 135 Q N 3.365 123.114 119.800 -0.085 0.000 2.062 135 Q HA -0.018 4.321 4.340 -0.000 0.000 0.196 135 Q C 0.363 176.339 176.000 -0.040 0.000 0.967 135 Q CA 1.311 57.088 55.803 -0.042 0.000 0.832 135 Q CB 0.471 29.190 28.738 -0.031 0.000 0.899 135 Q HN 0.804 nan 8.270 nan 0.000 0.442 136 D N -2.304 118.064 120.400 -0.053 0.000 2.692 136 D HA 0.613 5.253 4.640 -0.000 0.000 0.290 136 D C -2.048 174.231 176.300 -0.036 0.000 1.281 136 D CA 0.024 54.003 54.000 -0.036 0.000 0.804 136 D CB 1.990 42.780 40.800 -0.015 0.000 1.331 136 D HN 0.195 nan 8.370 nan 0.000 0.432 137 A N 0.851 123.665 122.820 -0.010 0.000 2.547 137 A HA 0.693 5.013 4.320 -0.000 0.000 0.297 137 A C -1.631 175.982 177.584 0.049 0.000 1.056 137 A CA -0.621 51.429 52.037 0.021 0.000 0.688 137 A CB 1.725 20.737 19.000 0.020 0.000 1.282 137 A HN 0.447 nan 8.150 nan 0.000 0.400 138 Q N 0.467 120.309 119.800 0.070 0.000 2.345 138 Q HA 0.823 5.163 4.340 -0.000 0.000 0.275 138 Q C -1.262 174.781 176.000 0.072 0.000 1.063 138 Q CA -0.712 55.138 55.803 0.078 0.000 0.819 138 Q CB 2.137 30.907 28.738 0.052 0.000 1.356 138 Q HN 0.504 nan 8.270 nan 0.000 0.418 139 S N 1.032 116.764 115.700 0.053 0.000 2.570 139 S HA 0.762 5.232 4.470 -0.000 0.000 0.286 139 S C -1.004 173.420 174.600 -0.293 0.000 1.099 139 S CA -0.741 57.391 58.200 -0.113 0.000 0.913 139 S CB 2.051 65.181 63.200 -0.117 0.000 1.085 139 S HN 0.609 nan 8.310 nan 0.000 0.480 140 S N 0.708 116.136 115.700 -0.453 0.000 2.600 140 S HA 0.836 5.306 4.470 -0.000 0.000 0.300 140 S C -1.438 172.707 174.600 -0.758 0.000 1.087 140 S CA -0.580 57.382 58.200 -0.396 0.000 0.965 140 S CB 0.644 63.772 63.200 -0.121 0.000 1.089 140 S HN 0.523 nan 8.310 nan 0.000 0.496 141 F N 0.292 120.233 119.950 -0.015 0.000 2.577 141 F HA 0.490 5.017 4.527 -0.000 0.000 0.318 141 F C -0.203 175.608 175.800 0.019 0.000 1.065 141 F CA -1.073 56.903 58.000 -0.040 0.000 0.929 141 F CB 1.060 39.979 39.000 -0.136 0.000 1.237 141 F HN 0.145 nan 8.300 nan 0.000 0.468 142 V N 3.884 123.913 119.914 0.193 0.000 2.439 142 V HA 0.044 4.164 4.120 -0.000 0.000 0.271 142 V C 0.895 177.055 176.094 0.109 0.000 1.040 142 V CA 0.221 62.606 62.300 0.142 0.000 1.002 142 V CB 0.560 32.460 31.823 0.129 0.000 1.000 142 V HN 0.752 nan 8.190 nan 0.000 0.477 143 L N 3.643 124.916 121.223 0.082 0.000 2.162 143 L HA 0.196 4.536 4.340 -0.000 0.000 0.205 143 L C 1.070 177.972 176.870 0.052 0.000 1.086 143 L CA 1.036 55.911 54.840 0.059 0.000 0.778 143 L CB 0.072 42.156 42.059 0.043 0.000 0.928 143 L HN 0.586 nan 8.230 nan 0.000 0.446 144 K N 0.021 120.454 120.400 0.055 0.000 2.557 144 K HA 0.151 4.471 4.320 -0.000 0.000 0.257 144 K C -1.206 175.431 176.600 0.062 0.000 0.933 144 K CA -0.512 55.806 56.287 0.053 0.000 0.820 144 K CB 1.800 34.323 32.500 0.039 0.000 1.330 144 K HN -0.165 nan 8.250 nan 0.000 0.432 145 E N 5.861 126.104 120.200 0.072 0.000 2.130 145 E HA 0.120 4.470 4.350 -0.000 0.000 0.284 145 E C 0.414 177.059 176.600 0.075 0.000 1.018 145 E CA -0.518 55.932 56.400 0.085 0.000 0.817 145 E CB 0.649 30.410 29.700 0.101 0.000 1.078 145 E HN 0.516 nan 8.360 nan 0.000 0.396 146 I N 3.671 124.282 120.570 0.069 0.000 2.429 146 I HA 0.072 4.242 4.170 -0.000 0.000 0.247 146 I C 0.887 177.047 176.117 0.071 0.000 1.099 146 I CA 1.099 62.433 61.300 0.057 0.000 1.422 146 I CB -0.648 37.376 38.000 0.040 0.000 1.112 146 I HN 0.480 nan 8.210 nan 0.000 0.430 147 K N -0.053 120.403 120.400 0.094 0.000 2.498 147 K HA 0.386 4.706 4.320 -0.000 0.000 0.254 147 K C -1.506 175.215 176.600 0.201 0.000 0.933 147 K CA -0.503 55.852 56.287 0.112 0.000 0.806 147 K CB 1.980 34.526 32.500 0.077 0.000 1.301 147 K HN 0.024 nan 8.250 nan 0.000 0.432 148 H N 1.229 120.337 119.070 0.063 0.000 3.287 148 H HA 0.278 4.834 4.556 -0.000 0.000 0.329 148 H C -1.967 173.397 175.328 0.060 0.000 1.130 148 H CA -0.136 55.958 56.048 0.076 0.000 1.593 148 H CB 1.388 31.210 29.762 0.100 0.000 1.916 148 H HN 0.549 nan 8.280 nan 0.000 0.503 149 T N 1.969 116.394 114.554 -0.215 0.000 2.907 149 T HA 0.342 4.692 4.350 -0.000 0.000 0.292 149 T C 0.983 175.539 174.700 -0.240 0.000 1.043 149 T CA 0.097 62.055 62.100 -0.236 0.000 1.003 149 T CB 1.180 69.998 68.868 -0.083 0.000 1.084 149 T HN 0.653 nan 8.240 nan 0.000 0.483 150 T N 0.070 114.513 114.554 -0.185 0.000 3.107 150 T HA 0.230 4.580 4.350 -0.000 0.000 0.249 150 T C 0.667 175.342 174.700 -0.042 0.000 1.096 150 T CA -0.236 61.808 62.100 -0.092 0.000 1.012 150 T CB -0.000 68.826 68.868 -0.069 0.000 0.977 150 T HN 0.359 nan 8.240 nan 0.000 0.527 151 S N 2.279 117.955 115.700 -0.041 0.000 2.455 151 S HA 0.408 4.878 4.470 -0.000 0.000 0.278 151 S C 0.279 174.878 174.600 -0.001 0.000 1.216 151 S CA -0.630 57.560 58.200 -0.017 0.000 1.055 151 S CB 0.093 63.286 63.200 -0.013 0.000 0.939 151 S HN 0.405 nan 8.310 nan 0.000 0.494 152 L N 5.619 126.848 121.223 0.010 0.000 2.439 152 L HA 0.296 4.636 4.340 -0.000 0.000 0.269 152 L C -1.663 175.235 176.870 0.046 0.000 1.179 152 L CA -1.779 53.078 54.840 0.028 0.000 0.828 152 L CB -0.047 42.036 42.059 0.039 0.000 1.106 152 L HN 0.359 nan 8.230 nan 0.000 0.467 153 P HA 0.109 nan 4.420 nan 0.000 0.275 153 P C -0.121 177.288 177.300 0.182 0.000 1.227 153 P CA -0.097 63.062 63.100 0.097 0.000 0.781 153 P CB 1.210 32.964 31.700 0.089 0.000 0.906 154 L N 1.320 122.603 121.223 0.099 0.000 3.039 154 L HA 0.175 4.515 4.340 -0.000 0.000 0.269 154 L C 1.724 178.501 176.870 -0.155 0.000 1.169 154 L CA -0.052 54.758 54.840 -0.049 0.000 0.986 154 L CB -0.270 41.752 42.059 -0.061 0.000 1.377 154 L HN 0.190 nan 8.230 nan 0.000 0.575 155 N N 0.936 119.635 118.700 -0.003 0.000 2.272 155 N HA -0.200 4.540 4.740 -0.000 0.000 0.185 155 N C 1.796 177.292 175.510 -0.024 0.000 1.014 155 N CA 1.434 54.476 53.050 -0.013 0.000 0.870 155 N CB -0.275 38.230 38.487 0.030 0.000 0.975 155 N HN 0.560 nan 8.380 nan 0.000 0.433 156 H N -0.079 118.988 119.070 -0.004 0.000 2.489 156 H HA -0.038 4.518 4.556 -0.000 0.000 0.295 156 H C 1.702 177.028 175.328 -0.003 0.000 1.082 156 H CA 0.678 56.724 56.048 -0.004 0.000 1.295 156 H CB -0.638 29.121 29.762 -0.005 0.000 1.380 156 H HN 0.227 nan 8.280 nan 0.000 0.548 157 L N 0.764 121.699 121.223 -0.479 0.000 2.554 157 L HA 0.064 4.404 4.340 -0.000 0.000 0.226 157 L C 0.494 177.286 176.870 -0.130 0.000 1.137 157 L CA -0.137 54.523 54.840 -0.301 0.000 0.863 157 L CB -0.091 41.750 42.059 -0.364 0.000 0.985 157 L HN 0.174 nan 8.230 nan 0.000 0.451 158 L N 0.000 121.166 121.223 -0.095 0.000 2.949 158 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 158 L CA 0.000 54.810 54.840 -0.051 0.000 0.813 158 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502