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 1gu9_1_H DATA FIRST_RESID 5 DATA SEQUENCE KLKAALPEYA KDIKLNLSSI TRSSVLDQEQ LWGTLLASAA ATRNPQVLAD DATA SEQUENCE IGAEATDHLS AAARHAALGA AAIXGXNNVF YRGRGFLEGR YDDLRPGLRM DATA SEQUENCE NIIANPGIPK ANFELWSFAV SAINGCSHCL VAHEHTLRTV GVDREAIFEA DATA SEQUENCE LKAAAIVSGV AQALATIEAL S 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 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.606 176.600 0.010 0.000 0.988 5 K CA 0.000 56.294 56.287 0.013 0.000 0.838 5 K CB 0.000 32.510 32.500 0.016 0.000 1.064 6 L N 2.770 124.004 121.223 0.019 0.000 2.109 6 L HA 0.103 4.443 4.340 0.001 0.000 0.207 6 L C 1.561 178.433 176.870 0.003 0.000 1.086 6 L CA 1.815 56.663 54.840 0.014 0.000 0.760 6 L CB -0.124 41.952 42.059 0.027 0.000 0.910 6 L HN 0.158 nan 8.230 nan 0.000 0.437 7 K N -0.357 120.047 120.400 0.006 0.000 2.147 7 K HA -0.072 4.248 4.320 0.001 0.000 0.205 7 K C 2.052 178.642 176.600 -0.017 0.000 1.049 7 K CA 1.223 57.506 56.287 -0.005 0.000 0.936 7 K CB -0.362 32.139 32.500 0.002 0.000 0.722 7 K HN 0.459 nan 8.250 nan 0.000 0.446 8 A N 1.410 124.223 122.820 -0.011 0.000 1.968 8 A HA -0.000 4.320 4.320 0.001 0.000 0.217 8 A C 2.317 179.885 177.584 -0.027 0.000 1.169 8 A CA 1.475 53.501 52.037 -0.018 0.000 0.638 8 A CB -0.466 18.529 19.000 -0.010 0.000 0.812 8 A HN 0.302 nan 8.150 nan 0.000 0.446 9 A N -0.393 122.414 122.820 -0.021 0.000 2.066 9 A HA 0.266 4.587 4.320 0.001 0.000 0.218 9 A C 1.077 178.635 177.584 -0.043 0.000 1.157 9 A CA 0.127 52.149 52.037 -0.025 0.000 0.670 9 A CB -0.487 18.506 19.000 -0.012 0.000 0.804 9 A HN 0.459 nan 8.150 nan 0.000 0.453 10 L N 0.357 121.549 121.223 -0.051 0.000 2.467 10 L HA 0.160 4.501 4.340 0.001 0.000 0.270 10 L C -2.006 174.772 176.870 -0.152 0.000 1.205 10 L CA -1.721 53.070 54.840 -0.082 0.000 0.828 10 L CB -0.022 41.997 42.059 -0.067 0.000 1.101 10 L HN 0.095 nan 8.230 nan 0.000 0.479 11 P HA 0.066 nan 4.420 nan 0.000 0.286 11 P C 0.124 177.136 177.300 -0.480 0.000 1.293 11 P CA -0.409 62.384 63.100 -0.511 0.000 0.770 11 P CB 0.535 31.561 31.700 -1.122 0.000 1.206 12 E N -0.716 119.170 120.200 -0.524 0.000 2.318 12 E HA -0.057 4.293 4.350 0.001 0.000 0.193 12 E C 1.481 177.966 176.600 -0.191 0.000 0.998 12 E CA 0.990 57.231 56.400 -0.264 0.000 0.859 12 E CB -0.459 29.162 29.700 -0.133 0.000 0.812 12 E HN 0.586 nan 8.360 nan 0.000 0.492 13 Y N -1.259 119.040 120.300 -0.001 0.000 2.490 13 Y HA 0.535 5.085 4.550 0.001 0.000 0.281 13 Y C 1.162 177.061 175.900 -0.003 0.000 1.174 13 Y CA -0.032 58.067 58.100 -0.002 0.000 1.295 13 Y CB -0.243 38.216 38.460 -0.002 0.000 1.062 13 Y HN -0.094 nan 8.280 nan 0.000 0.522 14 A N 0.550 123.348 122.820 -0.036 0.000 2.911 14 A HA 0.362 4.683 4.320 0.001 0.000 0.304 14 A C 1.383 178.955 177.584 -0.020 0.000 1.144 14 A CA -0.545 51.504 52.037 0.020 0.000 0.988 14 A CB -0.111 18.887 19.000 -0.003 0.000 1.141 14 A HN 0.057 nan 8.150 nan 0.000 0.552 15 K N 0.760 121.153 120.400 -0.012 0.000 2.057 15 K HA -0.119 4.202 4.320 0.001 0.000 0.207 15 K C 0.928 177.525 176.600 -0.005 0.000 1.049 15 K CA 1.447 57.725 56.287 -0.015 0.000 0.931 15 K CB -0.130 32.366 32.500 -0.007 0.000 0.714 15 K HN 0.572 nan 8.250 nan 0.000 0.440 16 D N 0.989 121.393 120.400 0.007 0.000 2.123 16 D HA -0.157 4.483 4.640 0.001 0.000 0.196 16 D C 1.938 178.237 176.300 -0.002 0.000 0.992 16 D CA 0.876 54.879 54.000 0.006 0.000 0.833 16 D CB -0.003 40.804 40.800 0.013 0.000 0.954 16 D HN 0.064 nan 8.370 nan 0.000 0.455 17 I N 1.296 121.867 120.570 0.001 0.000 2.179 17 I HA -0.232 3.938 4.170 0.001 0.000 0.242 17 I C 2.466 178.574 176.117 -0.016 0.000 1.088 17 I CA 1.009 62.305 61.300 -0.007 0.000 1.357 17 I CB -0.988 37.013 38.000 0.001 0.000 1.051 17 I HN -0.002 nan 8.210 nan 0.000 0.409 18 K N 0.912 121.302 120.400 -0.017 0.000 2.032 18 K HA -0.196 4.124 4.320 0.001 0.000 0.209 18 K C 2.223 178.813 176.600 -0.016 0.000 1.048 18 K CA 1.332 57.607 56.287 -0.020 0.000 0.927 18 K CB -0.204 32.281 32.500 -0.025 0.000 0.712 18 K HN 0.145 nan 8.250 nan 0.000 0.441 19 L N 1.390 122.605 121.223 -0.013 0.000 2.093 19 L HA -0.151 4.190 4.340 0.001 0.000 0.208 19 L C 1.582 178.442 176.870 -0.015 0.000 1.085 19 L CA 1.736 56.570 54.840 -0.010 0.000 0.755 19 L CB -1.121 40.934 42.059 -0.006 0.000 0.904 19 L HN 0.358 nan 8.230 nan 0.000 0.435 20 N N 0.245 118.933 118.700 -0.020 0.000 2.120 20 N HA -0.212 4.529 4.740 0.001 0.000 0.188 20 N C 1.819 177.303 175.510 -0.042 0.000 1.024 20 N CA 1.174 54.206 53.050 -0.030 0.000 0.852 20 N CB -0.379 38.089 38.487 -0.032 0.000 1.003 20 N HN 0.243 nan 8.380 nan 0.000 0.424 21 L N 1.449 122.648 121.223 -0.040 0.000 2.079 21 L HA -0.086 4.255 4.340 0.001 0.000 0.210 21 L C 2.101 178.944 176.870 -0.045 0.000 1.081 21 L CA 1.505 56.314 54.840 -0.051 0.000 0.752 21 L CB -0.853 41.185 42.059 -0.036 0.000 0.896 21 L HN 0.002 nan 8.230 nan 0.000 0.433 22 S N -0.462 115.223 115.700 -0.025 0.000 2.343 22 S HA -0.188 4.282 4.470 0.001 0.000 0.219 22 S C 2.033 176.621 174.600 -0.019 0.000 1.033 22 S CA 1.596 59.789 58.200 -0.011 0.000 1.014 22 S CB -0.649 62.550 63.200 -0.002 0.000 0.915 22 S HN 0.770 nan 8.310 nan 0.000 0.435 23 S N 1.850 117.537 115.700 -0.022 0.000 2.370 23 S HA -0.105 4.365 4.470 0.001 0.000 0.226 23 S C 1.843 176.416 174.600 -0.044 0.000 1.033 23 S CA 1.112 59.299 58.200 -0.022 0.000 1.011 23 S CB -0.720 62.471 63.200 -0.016 0.000 0.852 23 S HN 0.311 nan 8.310 nan 0.000 0.457 24 I N 2.300 122.828 120.570 -0.070 0.000 2.264 24 I HA -0.135 4.035 4.170 0.001 0.000 0.248 24 I C 2.626 178.650 176.117 -0.155 0.000 1.111 24 I CA 1.736 62.970 61.300 -0.109 0.000 1.382 24 I CB -0.904 37.015 38.000 -0.134 0.000 1.060 24 I HN 0.407 nan 8.210 nan 0.000 0.418 25 T N -0.611 113.852 114.554 -0.151 0.000 2.962 25 T HA -0.119 4.231 4.350 0.001 0.000 0.270 25 T C 1.692 176.354 174.700 -0.064 0.000 1.088 25 T CA 1.136 63.131 62.100 -0.175 0.000 1.127 25 T CB -0.234 68.590 68.868 -0.074 0.000 0.883 25 T HN 0.267 nan 8.240 nan 0.000 0.493 26 R N 1.147 121.629 120.500 -0.030 0.000 2.393 26 R HA 0.346 4.686 4.340 0.001 0.000 0.244 26 R C 0.754 177.053 176.300 -0.003 0.000 0.920 26 R CA -0.084 56.020 56.100 0.008 0.000 1.076 26 R CB 0.124 30.435 30.300 0.018 0.000 1.119 26 R HN 0.164 nan 8.270 nan 0.000 0.524 27 S N 0.541 116.220 115.700 -0.034 0.000 2.715 27 S HA -0.101 4.369 4.470 0.001 0.000 0.318 27 S C 1.195 175.796 174.600 0.001 0.000 1.242 27 S CA 0.441 58.627 58.200 -0.024 0.000 1.044 27 S CB 0.376 63.544 63.200 -0.053 0.000 0.760 27 S HN 0.486 nan 8.310 nan 0.000 0.501 28 S N 3.500 119.206 115.700 0.011 0.000 2.524 28 S HA 0.091 4.561 4.470 0.001 0.000 0.215 28 S C 1.387 175.998 174.600 0.019 0.000 0.986 28 S CA 0.238 58.450 58.200 0.020 0.000 0.911 28 S CB 0.154 63.367 63.200 0.021 0.000 0.805 28 S HN 0.553 nan 8.310 nan 0.000 0.501 29 V N 1.568 121.492 119.914 0.016 0.000 2.407 29 V HA 0.215 4.336 4.120 0.001 0.000 0.245 29 V C 0.937 177.041 176.094 0.017 0.000 1.041 29 V CA 0.947 63.258 62.300 0.019 0.000 1.040 29 V CB -0.561 31.279 31.823 0.029 0.000 0.671 29 V HN 0.459 nan 8.190 nan 0.000 0.455 30 L N 1.541 122.771 121.223 0.013 0.000 2.317 30 L HA 0.413 4.753 4.340 0.001 0.000 0.281 30 L C -0.183 176.710 176.870 0.039 0.000 1.024 30 L CA -0.864 53.988 54.840 0.021 0.000 0.810 30 L CB 1.481 43.548 42.059 0.013 0.000 1.240 30 L HN 0.326 nan 8.230 nan 0.000 0.427 31 D N 1.414 121.850 120.400 0.060 0.000 2.371 31 D HA -0.014 4.626 4.640 0.001 0.000 0.242 31 D C 0.750 177.129 176.300 0.131 0.000 1.218 31 D CA -0.405 53.647 54.000 0.086 0.000 0.945 31 D CB 0.708 41.556 40.800 0.081 0.000 1.137 31 D HN 0.326 nan 8.370 nan 0.000 0.464 32 Q N -0.093 119.811 119.800 0.173 0.000 2.112 32 Q HA -0.234 4.106 4.340 0.001 0.000 0.206 32 Q C 1.767 177.970 176.000 0.338 0.000 0.987 32 Q CA 1.773 57.746 55.803 0.283 0.000 0.858 32 Q CB -0.363 28.545 28.738 0.284 0.000 0.905 32 Q HN 0.838 nan 8.270 nan 0.000 0.420 33 E N 0.486 120.854 120.200 0.279 0.000 2.046 33 E HA -0.171 4.179 4.350 0.001 0.000 0.190 33 E C 2.015 178.889 176.600 0.457 0.000 0.982 33 E CA 0.657 57.268 56.400 0.351 0.000 0.800 33 E CB 0.148 30.029 29.700 0.302 0.000 0.756 33 E HN 0.368 nan 8.360 nan 0.000 0.449 34 Q N 0.582 120.581 119.800 0.332 0.000 2.045 34 Q HA -0.206 4.134 4.340 0.001 0.000 0.206 34 Q C 2.438 178.637 176.000 0.332 0.000 0.991 34 Q CA 1.648 57.656 55.803 0.341 0.000 0.851 34 Q CB -0.230 28.593 28.738 0.141 0.000 0.911 34 Q HN 0.389 nan 8.270 nan 0.000 0.418 35 L N -0.758 120.545 121.223 0.134 0.000 1.994 35 L HA -0.206 4.135 4.340 0.001 0.000 0.208 35 L C 1.854 178.563 176.870 -0.268 0.000 1.071 35 L CA 1.647 56.429 54.840 -0.096 0.000 0.745 35 L CB -0.236 41.696 42.059 -0.212 0.000 0.892 35 L HN 0.422 nan 8.230 nan 0.000 0.431 36 W N -0.535 120.751 121.300 -0.023 0.000 2.518 36 W HA 0.017 4.678 4.660 0.000 0.000 0.273 36 W C 2.390 178.770 176.519 -0.232 0.000 1.247 36 W CA 0.826 58.108 57.345 -0.105 0.000 1.288 36 W CB -0.577 28.835 29.460 -0.080 0.000 1.107 36 W HN 0.189 nan 8.180 nan 0.000 0.586 37 G N -0.473 108.217 108.800 -0.184 0.000 2.402 37 G HA2 -0.204 3.756 3.960 0.001 0.000 0.216 37 G HA3 -0.204 3.756 3.960 0.001 0.000 0.216 37 G C 1.448 175.671 174.900 -1.129 0.000 1.162 37 G CA 1.620 46.041 45.100 -1.131 0.000 0.777 37 G HN 0.144 nan 8.290 nan 0.000 0.539 38 T N 1.555 115.841 114.554 -0.446 0.000 2.674 38 T HA -0.045 4.306 4.350 0.001 0.000 0.265 38 T C 2.443 177.026 174.700 -0.194 0.000 1.039 38 T CA 0.991 63.019 62.100 -0.121 0.000 1.150 38 T CB -0.267 68.646 68.868 0.074 0.000 0.864 38 T HN 0.137 nan 8.240 nan 0.000 0.427 39 L N 0.337 121.415 121.223 -0.243 0.000 2.012 39 L HA -0.098 4.242 4.340 0.001 0.000 0.210 39 L C 2.523 179.303 176.870 -0.150 0.000 1.073 39 L CA 1.004 55.703 54.840 -0.234 0.000 0.748 39 L CB -0.665 41.147 42.059 -0.411 0.000 0.891 39 L HN 0.215 nan 8.230 nan 0.000 0.431 40 L N 0.211 121.349 121.223 -0.142 0.000 2.017 40 L HA -0.153 4.188 4.340 0.001 0.000 0.208 40 L C 2.640 179.425 176.870 -0.143 0.000 1.073 40 L CA 2.050 56.827 54.840 -0.105 0.000 0.745 40 L CB -0.710 41.280 42.059 -0.116 0.000 0.894 40 L HN 0.154 nan 8.230 nan 0.000 0.432 41 A N -1.582 121.098 122.820 -0.234 0.000 1.902 41 A HA -0.184 4.137 4.320 0.001 0.000 0.217 41 A C 2.392 179.916 177.584 -0.100 0.000 1.181 41 A CA 1.973 53.909 52.037 -0.168 0.000 0.623 41 A CB -0.964 17.923 19.000 -0.188 0.000 0.818 41 A HN 0.525 nan 8.150 nan 0.000 0.443 42 S N -0.170 115.469 115.700 -0.101 0.000 2.356 42 S HA -0.060 4.410 4.470 0.001 0.000 0.223 42 S C 2.338 176.902 174.600 -0.060 0.000 1.032 42 S CA 1.232 59.388 58.200 -0.074 0.000 1.005 42 S CB -0.505 62.647 63.200 -0.080 0.000 0.867 42 S HN 0.806 nan 8.310 nan 0.000 0.449 43 A N 1.603 124.388 122.820 -0.059 0.000 1.908 43 A HA 0.031 4.351 4.320 0.001 0.000 0.218 43 A C 2.360 179.927 177.584 -0.029 0.000 1.181 43 A CA 1.847 53.862 52.037 -0.036 0.000 0.627 43 A CB -1.135 17.852 19.000 -0.021 0.000 0.818 43 A HN 0.528 nan 8.150 nan 0.000 0.445 44 A N -0.247 122.552 122.820 -0.035 0.000 1.933 44 A HA 0.177 4.497 4.320 0.001 0.000 0.218 44 A C 2.453 180.024 177.584 -0.022 0.000 1.175 44 A CA 1.972 53.994 52.037 -0.025 0.000 0.628 44 A CB -0.955 18.029 19.000 -0.027 0.000 0.814 44 A HN 1.127 nan 8.150 nan 0.000 0.444 45 A N -0.275 122.527 122.820 -0.030 0.000 2.070 45 A HA -0.057 4.263 4.320 0.001 0.000 0.220 45 A C 2.287 179.858 177.584 -0.022 0.000 1.159 45 A CA 2.204 54.225 52.037 -0.026 0.000 0.656 45 A CB -1.167 17.812 19.000 -0.035 0.000 0.800 45 A HN 0.787 nan 8.150 nan 0.000 0.453 46 T N -4.633 109.908 114.554 -0.023 0.000 3.055 46 T HA 0.000 4.350 4.350 0.001 0.000 0.265 46 T C 1.037 175.731 174.700 -0.011 0.000 1.111 46 T CA 0.711 62.800 62.100 -0.017 0.000 1.118 46 T CB -0.094 68.764 68.868 -0.018 0.000 0.909 46 T HN 0.466 nan 8.240 nan 0.000 0.501 47 R N -0.004 120.490 120.500 -0.010 0.000 3.994 47 R HA -0.162 4.178 4.340 0.001 0.000 0.403 47 R C -0.236 176.063 176.300 -0.003 0.000 1.126 47 R CA 1.013 57.110 56.100 -0.005 0.000 1.143 47 R CB -3.114 27.183 30.300 -0.003 0.000 1.695 47 R HN 0.743 nan 8.270 nan 0.000 0.555 48 N N 1.546 120.244 118.700 -0.003 0.000 2.406 48 N HA 0.205 4.945 4.740 0.001 0.000 0.251 48 N C -1.510 174.001 175.510 0.001 0.000 1.069 48 N CA -1.572 51.478 53.050 0.000 0.000 0.947 48 N CB 1.182 39.670 38.487 0.001 0.000 1.111 48 N HN -0.213 nan 8.380 nan 0.000 0.497 49 P HA -0.215 nan 4.420 nan 0.000 0.215 49 P C 1.076 178.379 177.300 0.005 0.000 1.157 49 P CA 1.068 64.170 63.100 0.003 0.000 0.874 49 P CB 0.245 31.946 31.700 0.003 0.000 0.790 50 Q N -0.575 119.229 119.800 0.006 0.000 2.084 50 Q HA -0.096 4.245 4.340 0.001 0.000 0.202 50 Q C 2.164 178.172 176.000 0.012 0.000 0.978 50 Q CA 1.266 57.074 55.803 0.009 0.000 0.844 50 Q CB -1.044 27.699 28.738 0.008 0.000 0.898 50 Q HN 0.157 nan 8.270 nan 0.000 0.426 51 V N 1.236 121.156 119.914 0.010 0.000 2.358 51 V HA -0.206 3.914 4.120 0.001 0.000 0.246 51 V C 2.381 178.485 176.094 0.017 0.000 1.047 51 V CA 1.140 63.447 62.300 0.012 0.000 1.035 51 V CB -0.601 31.224 31.823 0.003 0.000 0.658 51 V HN 0.336 nan 8.190 nan 0.000 0.452 52 L N 0.143 121.372 121.223 0.010 0.000 2.083 52 L HA -0.158 4.182 4.340 0.001 0.000 0.209 52 L C 2.551 179.433 176.870 0.020 0.000 1.083 52 L CA 2.089 56.936 54.840 0.011 0.000 0.752 52 L CB -0.666 41.394 42.059 0.003 0.000 0.899 52 L HN 0.389 nan 8.230 nan 0.000 0.433 53 A N 0.008 122.838 122.820 0.017 0.000 1.858 53 A HA -0.234 4.086 4.320 0.001 0.000 0.216 53 A C 1.819 179.419 177.584 0.026 0.000 1.190 53 A CA 1.902 53.950 52.037 0.017 0.000 0.617 53 A CB -0.613 18.394 19.000 0.012 0.000 0.827 53 A HN 0.471 nan 8.150 nan 0.000 0.443 54 D N 0.053 120.473 120.400 0.032 0.000 2.117 54 D HA -0.102 4.538 4.640 0.001 0.000 0.198 54 D C 1.904 178.253 176.300 0.082 0.000 0.982 54 D CA 0.917 54.944 54.000 0.046 0.000 0.828 54 D CB -0.315 40.511 40.800 0.043 0.000 0.967 54 D HN 0.328 nan 8.370 nan 0.000 0.464 55 I N 1.063 121.692 120.570 0.099 0.000 2.252 55 I HA -0.103 4.067 4.170 0.001 0.000 0.245 55 I C 2.502 178.723 176.117 0.174 0.000 1.102 55 I CA 1.112 62.523 61.300 0.185 0.000 1.385 55 I CB -1.408 36.667 38.000 0.126 0.000 1.064 55 I HN -0.004 nan 8.210 nan 0.000 0.414 56 G N 0.573 109.426 108.800 0.088 0.000 2.432 56 G HA2 -0.157 3.804 3.960 0.001 0.000 0.219 56 G HA3 -0.157 3.804 3.960 0.001 0.000 0.219 56 G C 1.873 176.787 174.900 0.024 0.000 1.135 56 G CA 0.922 46.055 45.100 0.055 0.000 0.767 56 G HN 0.477 nan 8.290 nan 0.000 0.550 57 A N 0.826 123.657 122.820 0.018 0.000 1.845 57 A HA -0.032 4.288 4.320 0.001 0.000 0.215 57 A C 2.249 179.799 177.584 -0.057 0.000 1.195 57 A CA 1.943 53.972 52.037 -0.015 0.000 0.616 57 A CB -0.456 18.541 19.000 -0.006 0.000 0.832 57 A HN 0.239 nan 8.150 nan 0.000 0.443 58 E N -0.094 120.075 120.200 -0.052 0.000 2.085 58 E HA -0.167 4.183 4.350 0.001 0.000 0.194 58 E C 2.368 178.751 176.600 -0.362 0.000 0.994 58 E CA 1.297 57.587 56.400 -0.184 0.000 0.801 58 E CB -0.712 28.911 29.700 -0.129 0.000 0.743 58 E HN 0.541 nan 8.360 nan 0.000 0.453 59 A N 0.456 123.144 122.820 -0.220 0.000 1.917 59 A HA -0.240 4.080 4.320 0.001 0.000 0.219 59 A C 2.453 179.955 177.584 -0.137 0.000 1.182 59 A CA 2.407 54.361 52.037 -0.137 0.000 0.633 59 A CB -1.153 17.959 19.000 0.188 0.000 0.819 59 A HN 0.337 nan 8.150 nan 0.000 0.448 60 T N -0.313 114.174 114.554 -0.112 0.000 2.822 60 T HA -0.146 4.204 4.350 0.001 0.000 0.270 60 T C 0.810 175.400 174.700 -0.183 0.000 1.064 60 T CA 1.746 63.781 62.100 -0.107 0.000 1.131 60 T CB -0.618 68.202 68.868 -0.079 0.000 0.858 60 T HN 0.472 nan 8.240 nan 0.000 0.483 61 D N -0.033 120.179 120.400 -0.314 0.000 2.323 61 D HA 0.076 4.717 4.640 0.001 0.000 0.239 61 D C 0.951 176.775 176.300 -0.793 0.000 1.129 61 D CA 0.396 54.102 54.000 -0.489 0.000 0.865 61 D CB 0.017 40.484 40.800 -0.555 0.000 0.913 61 D HN 0.623 nan 8.370 nan 0.000 0.517 62 H N -1.512 117.376 119.070 -0.304 0.000 3.950 62 H HA 0.214 4.770 4.556 0.001 0.000 0.262 62 H C 0.305 175.584 175.328 -0.082 0.000 1.115 62 H CA -0.072 55.821 56.048 -0.258 0.000 1.171 62 H CB 1.752 31.153 29.762 -0.602 0.000 1.477 62 H HN 0.009 nan 8.280 nan 0.000 0.729 63 L N 2.379 123.619 121.223 0.028 0.000 2.346 63 L HA 0.340 4.680 4.340 0.001 0.000 0.274 63 L C 0.513 177.389 176.870 0.010 0.000 1.007 63 L CA -0.784 54.091 54.840 0.059 0.000 0.818 63 L CB 2.179 44.272 42.059 0.056 0.000 1.284 63 L HN 0.078 nan 8.230 nan 0.000 0.424 64 S N 1.195 116.913 115.700 0.030 0.000 2.617 64 S HA 0.374 4.845 4.470 0.001 0.000 0.269 64 S C 1.075 175.641 174.600 -0.056 0.000 1.292 64 S CA -0.050 58.145 58.200 -0.008 0.000 1.010 64 S CB 1.706 64.916 63.200 0.017 0.000 0.944 64 S HN 0.727 nan 8.310 nan 0.000 0.536 65 A N 2.302 125.049 122.820 -0.121 0.000 1.873 65 A HA 0.028 4.348 4.320 0.001 0.000 0.218 65 A C 2.449 179.787 177.584 -0.410 0.000 1.193 65 A CA 2.193 54.053 52.037 -0.295 0.000 0.629 65 A CB -1.802 17.020 19.000 -0.297 0.000 0.826 65 A HN 1.462 nan 8.150 nan 0.000 0.447 66 A N -0.379 122.321 122.820 -0.200 0.000 1.908 66 A HA 0.111 4.431 4.320 0.001 0.000 0.218 66 A C 2.514 180.141 177.584 0.071 0.000 1.181 66 A CA 2.353 54.349 52.037 -0.067 0.000 0.627 66 A CB -1.035 17.971 19.000 0.010 0.000 0.818 66 A HN 1.129 nan 8.150 nan 0.000 0.445 67 A N -0.446 122.434 122.820 0.100 0.000 1.858 67 A HA -0.149 4.172 4.320 0.001 0.000 0.216 67 A C 2.248 179.908 177.584 0.128 0.000 1.190 67 A CA 1.485 53.664 52.037 0.237 0.000 0.617 67 A CB -0.526 18.621 19.000 0.244 0.000 0.827 67 A HN 0.523 nan 8.150 nan 0.000 0.443 68 R N -1.026 119.493 120.500 0.030 0.000 2.094 68 R HA -0.204 4.137 4.340 0.001 0.000 0.239 68 R C 2.123 178.522 176.300 0.165 0.000 1.137 68 R CA 2.085 58.207 56.100 0.035 0.000 0.943 68 R CB -0.722 29.607 30.300 0.048 0.000 0.850 68 R HN 0.796 nan 8.270 nan 0.000 0.433 69 H N -0.830 118.276 119.070 0.061 0.000 2.421 69 H HA -0.081 4.476 4.556 0.001 0.000 0.298 69 H C 2.049 177.464 175.328 0.144 0.000 1.087 69 H CA 0.624 56.720 56.048 0.081 0.000 1.330 69 H CB 0.056 29.863 29.762 0.075 0.000 1.388 69 H HN 0.349 nan 8.280 nan 0.000 0.526 70 A N 1.093 124.125 122.820 0.352 0.000 1.929 70 A HA 0.017 4.337 4.320 0.001 0.000 0.216 70 A C 2.553 180.437 177.584 0.500 0.000 1.176 70 A CA 1.015 53.346 52.037 0.490 0.000 0.628 70 A CB -0.574 18.789 19.000 0.605 0.000 0.816 70 A HN 0.430 nan 8.150 nan 0.000 0.444 71 A N 0.031 122.977 122.820 0.210 0.000 1.898 71 A HA -0.009 4.312 4.320 0.001 0.000 0.216 71 A C 2.119 179.693 177.584 -0.016 0.000 1.181 71 A CA 1.445 53.416 52.037 -0.111 0.000 0.620 71 A CB -0.594 17.994 19.000 -0.686 0.000 0.819 71 A HN 0.463 nan 8.150 nan 0.000 0.442 72 L N -0.788 120.452 121.223 0.029 0.000 2.093 72 L HA -0.060 4.281 4.340 0.001 0.000 0.208 72 L C 2.745 179.664 176.870 0.082 0.000 1.085 72 L CA 0.949 55.809 54.840 0.033 0.000 0.755 72 L CB -0.777 41.300 42.059 0.030 0.000 0.904 72 L HN 0.469 nan 8.230 nan 0.000 0.435 73 G N -0.306 108.594 108.800 0.167 0.000 2.443 73 G HA2 -0.151 3.809 3.960 0.001 0.000 0.219 73 G HA3 -0.151 3.809 3.960 0.001 0.000 0.219 73 G C 1.773 176.830 174.900 0.263 0.000 1.131 73 G CA 0.731 45.959 45.100 0.213 0.000 0.775 73 G HN 0.440 nan 8.290 nan 0.000 0.547 74 A N 1.097 124.051 122.820 0.224 0.000 1.930 74 A HA 0.371 4.692 4.320 0.001 0.000 0.217 74 A C 2.775 180.353 177.584 -0.009 0.000 1.175 74 A CA 1.940 53.957 52.037 -0.034 0.000 0.627 74 A CB -0.630 18.103 19.000 -0.445 0.000 0.815 74 A HN 0.633 nan 8.150 nan 0.000 0.443 75 A N 0.078 122.902 122.820 0.006 0.000 1.877 75 A HA 0.169 4.489 4.320 0.001 0.000 0.216 75 A C 2.527 180.128 177.584 0.027 0.000 1.186 75 A CA 2.101 54.137 52.037 -0.002 0.000 0.620 75 A CB -1.114 17.878 19.000 -0.012 0.000 0.822 75 A HN 1.015 nan 8.150 nan 0.000 0.443 76 A N 0.617 123.466 122.820 0.049 0.000 1.865 76 A HA 0.045 4.365 4.320 0.001 0.000 0.217 76 A C 1.507 179.134 177.584 0.071 0.000 1.191 76 A CA 1.291 53.360 52.037 0.053 0.000 0.623 76 A CB -1.154 17.880 19.000 0.056 0.000 0.826 76 A HN 0.887 nan 8.150 nan 0.000 0.444 82 N N 1.010 119.826 118.700 0.193 0.000 2.289 82 N HA -0.016 4.725 4.740 0.001 0.000 0.184 82 N C 1.536 177.073 175.510 0.044 0.000 1.016 82 N CA 0.876 54.000 53.050 0.123 0.000 0.872 82 N CB 0.119 38.649 38.487 0.072 0.000 0.973 82 N HN 0.112 nan 8.380 nan 0.000 0.433 83 V N 0.211 120.150 119.914 0.041 0.000 2.426 83 V HA -0.075 4.045 4.120 0.001 0.000 0.242 83 V C 1.868 177.925 176.094 -0.062 0.000 1.036 83 V CA 0.728 63.022 62.300 -0.011 0.000 1.044 83 V CB -0.526 31.306 31.823 0.016 0.000 0.688 83 V HN 0.101 nan 8.190 nan 0.000 0.462 84 F N 0.651 120.498 119.950 -0.172 0.000 2.051 84 F HA -0.223 4.304 4.527 0.000 0.000 0.296 84 F C 2.298 177.882 175.800 -0.361 0.000 1.122 84 F CA 1.881 59.701 58.000 -0.300 0.000 1.201 84 F CB -0.617 38.127 39.000 -0.428 0.000 0.978 84 F HN 0.179 nan 8.300 nan 0.000 0.472 85 Y N 0.318 120.400 120.300 -0.364 0.000 2.224 85 Y HA -0.156 4.394 4.550 0.001 0.000 0.289 85 Y C 2.768 178.343 175.900 -0.542 0.000 1.146 85 Y CA 1.813 59.556 58.100 -0.594 0.000 1.182 85 Y CB -0.919 37.186 38.460 -0.592 0.000 0.983 85 Y HN 0.068 nan 8.280 nan 0.000 0.524 86 R N 0.209 120.536 120.500 -0.289 0.000 2.073 86 R HA -0.130 4.211 4.340 0.001 0.000 0.234 86 R C 2.513 178.340 176.300 -0.788 0.000 1.134 86 R CA 1.533 57.324 56.100 -0.515 0.000 0.952 86 R CB -0.844 29.176 30.300 -0.467 0.000 0.850 86 R HN 0.416 nan 8.270 nan 0.000 0.433 87 G N 0.612 109.076 108.800 -0.560 0.000 2.446 87 G HA2 -0.261 3.700 3.960 0.001 0.000 0.217 87 G HA3 -0.261 3.700 3.960 0.001 0.000 0.217 87 G C 1.447 176.136 174.900 -0.351 0.000 1.168 87 G CA 0.528 45.387 45.100 -0.401 0.000 0.771 87 G HN 0.285 nan 8.290 nan 0.000 0.551 88 R N 0.116 120.316 120.500 -0.499 0.000 2.105 88 R HA -0.084 4.256 4.340 0.001 0.000 0.239 88 R C 2.886 179.084 176.300 -0.170 0.000 1.135 88 R CA 1.194 57.069 56.100 -0.374 0.000 0.967 88 R CB -0.644 29.343 30.300 -0.521 0.000 0.861 88 R HN 0.386 nan 8.270 nan 0.000 0.442 89 G N 0.078 108.753 108.800 -0.209 0.000 2.422 89 G HA2 -0.209 3.752 3.960 0.001 0.000 0.218 89 G HA3 -0.209 3.752 3.960 0.001 0.000 0.218 89 G C 1.039 175.999 174.900 0.100 0.000 1.140 89 G CA 0.211 45.270 45.100 -0.068 0.000 0.775 89 G HN 0.162 nan 8.290 nan 0.000 0.545 90 F N 0.584 120.507 119.950 -0.045 0.000 2.365 90 F HA 0.218 4.745 4.527 0.000 0.000 0.300 90 F C 2.046 177.838 175.800 -0.013 0.000 1.090 90 F CA -0.037 57.945 58.000 -0.029 0.000 1.408 90 F CB -0.261 38.713 39.000 -0.044 0.000 1.060 90 F HN 0.052 nan 8.300 nan 0.000 0.534 91 L N 0.710 122.038 121.223 0.176 0.000 2.728 91 L HA 0.122 4.462 4.340 0.001 0.000 0.235 91 L C 0.459 177.411 176.870 0.137 0.000 1.197 91 L CA -0.050 54.882 54.840 0.153 0.000 0.992 91 L CB -1.080 41.079 42.059 0.166 0.000 1.263 91 L HN 0.197 nan 8.230 nan 0.000 0.484 92 E N -0.395 119.874 120.200 0.114 0.000 2.165 92 E HA -0.311 4.039 4.350 0.001 0.000 0.203 92 E C 1.051 177.693 176.600 0.071 0.000 1.335 92 E CA 0.316 56.767 56.400 0.085 0.000 0.708 92 E CB -2.102 27.640 29.700 0.069 0.000 1.105 92 E HN 0.649 nan 8.360 nan 0.000 0.346 93 G N 0.962 109.804 108.800 0.071 0.000 2.205 93 G HA2 -0.460 3.501 3.960 0.001 0.000 0.269 93 G HA3 -0.460 3.501 3.960 0.001 0.000 0.269 93 G C 0.990 175.928 174.900 0.063 0.000 0.977 93 G CA 0.756 45.894 45.100 0.063 0.000 0.652 93 G HN 0.518 nan 8.290 nan 0.000 0.539 94 R N -1.235 119.308 120.500 0.073 0.000 2.249 94 R HA -0.059 4.281 4.340 0.001 0.000 0.230 94 R C 1.200 177.400 176.300 -0.167 0.000 1.121 94 R CA 1.481 57.559 56.100 -0.037 0.000 0.997 94 R CB -0.183 30.088 30.300 -0.049 0.000 0.867 94 R HN 0.599 nan 8.270 nan 0.000 0.465 95 Y N -0.673 119.624 120.300 -0.006 0.000 2.612 95 Y HA 0.126 4.676 4.550 0.001 0.000 0.250 95 Y C 0.964 176.871 175.900 0.012 0.000 1.175 95 Y CA -0.502 57.598 58.100 0.000 0.000 1.205 95 Y CB 0.517 38.969 38.460 -0.014 0.000 1.201 95 Y HN -0.087 nan 8.280 nan 0.000 0.532 96 D N 0.527 120.996 120.400 0.114 0.000 2.264 96 D HA -0.171 4.469 4.640 0.001 0.000 0.208 96 D C 1.703 178.056 176.300 0.089 0.000 0.966 96 D CA 1.474 55.533 54.000 0.097 0.000 0.864 96 D CB -0.120 40.724 40.800 0.073 0.000 0.933 96 D HN 0.557 nan 8.370 nan 0.000 0.499 97 D N 0.316 120.751 120.400 0.058 0.000 2.269 97 D HA -0.128 4.512 4.640 0.001 0.000 0.208 97 D C 0.887 177.222 176.300 0.059 0.000 0.963 97 D CA 0.187 54.213 54.000 0.043 0.000 0.864 97 D CB -0.119 40.686 40.800 0.008 0.000 0.936 97 D HN 0.209 nan 8.370 nan 0.000 0.505 98 L N 1.103 122.379 121.223 0.089 0.000 2.371 98 L HA 0.268 4.608 4.340 0.001 0.000 0.272 98 L C 0.974 177.912 176.870 0.113 0.000 1.124 98 L CA -0.632 54.269 54.840 0.102 0.000 0.816 98 L CB 0.937 43.087 42.059 0.150 0.000 1.129 98 L HN -0.262 nan 8.230 nan 0.000 0.448 99 R N 2.837 123.385 120.500 0.079 0.000 2.347 99 R HA 0.133 4.473 4.340 0.001 0.000 0.304 99 R C -1.403 174.925 176.300 0.047 0.000 1.072 99 R CA -1.416 54.723 56.100 0.065 0.000 0.980 99 R CB 0.557 30.878 30.300 0.036 0.000 0.986 99 R HN 0.448 nan 8.270 nan 0.000 0.448 100 P HA -0.163 nan 4.420 nan 0.000 0.215 100 P C 0.657 177.832 177.300 -0.208 0.000 1.163 100 P CA 1.692 64.706 63.100 -0.144 0.000 0.894 100 P CB 0.194 31.779 31.700 -0.192 0.000 0.791 101 G N -1.944 106.782 108.800 -0.125 0.000 2.160 101 G HA2 -0.241 3.719 3.960 0.001 0.000 0.251 101 G HA3 -0.241 3.719 3.960 0.001 0.000 0.251 101 G C -0.113 174.700 174.900 -0.145 0.000 1.008 101 G CA -0.137 44.901 45.100 -0.102 0.000 0.724 101 G HN 0.301 nan 8.290 nan 0.000 0.514 102 L N 0.945 122.044 121.223 -0.208 0.000 2.275 102 L HA 0.495 4.835 4.340 0.001 0.000 0.288 102 L C 0.842 177.648 176.870 -0.106 0.000 1.046 102 L CA -1.172 53.543 54.840 -0.210 0.000 0.805 102 L CB 0.962 42.800 42.059 -0.369 0.000 1.193 102 L HN 0.022 nan 8.230 nan 0.000 0.426 103 R N 5.497 125.955 120.500 -0.070 0.000 2.491 103 R HA 0.290 4.630 4.340 0.001 0.000 0.283 103 R C -0.034 176.261 176.300 -0.009 0.000 1.072 103 R CA 0.094 56.176 56.100 -0.030 0.000 1.048 103 R CB 0.704 30.990 30.300 -0.023 0.000 0.983 103 R HN 0.721 nan 8.270 nan 0.000 0.450 104 M N -0.215 119.396 119.600 0.019 0.000 5.318 104 M HA 0.206 4.686 4.480 0.001 0.000 0.624 104 M C -0.047 176.283 176.300 0.049 0.000 2.360 104 M CA -0.468 54.865 55.300 0.055 0.000 0.348 104 M CB 0.284 32.943 32.600 0.098 0.000 1.458 104 M HN 0.252 nan 8.290 nan 0.000 0.671 105 N N 1.910 120.621 118.700 0.019 0.000 2.396 105 N HA -0.001 4.739 4.740 0.001 0.000 0.180 105 N C 1.389 176.868 175.510 -0.052 0.000 1.028 105 N CA 1.200 54.246 53.050 -0.007 0.000 0.893 105 N CB 0.169 38.649 38.487 -0.012 0.000 0.967 105 N HN 0.772 nan 8.380 nan 0.000 0.440 106 I N -0.123 120.414 120.570 -0.055 0.000 2.567 106 I HA -0.206 3.964 4.170 0.001 0.000 0.257 106 I C 1.364 177.206 176.117 -0.458 0.000 1.184 106 I CA 0.951 62.147 61.300 -0.174 0.000 1.451 106 I CB -0.007 37.961 38.000 -0.053 0.000 1.089 106 I HN 0.220 nan 8.210 nan 0.000 0.441 107 I N 0.856 121.295 120.570 -0.218 0.000 2.193 107 I HA -0.195 3.975 4.170 0.001 0.000 0.240 107 I C 2.766 178.774 176.117 -0.182 0.000 1.084 107 I CA 1.223 62.411 61.300 -0.185 0.000 1.365 107 I CB -0.684 37.444 38.000 0.214 0.000 1.064 107 I HN 0.212 nan 8.210 nan 0.000 0.410 108 A N 0.147 122.920 122.820 -0.078 0.000 1.930 108 A HA -0.136 4.184 4.320 0.001 0.000 0.217 108 A C 1.162 178.687 177.584 -0.098 0.000 1.175 108 A CA 1.616 53.622 52.037 -0.052 0.000 0.627 108 A CB -0.483 18.507 19.000 -0.016 0.000 0.815 108 A HN 0.436 nan 8.150 nan 0.000 0.443 109 N N -0.845 117.770 118.700 -0.142 0.000 2.844 109 N HA 0.264 5.004 4.740 0.001 0.000 0.268 109 N C -2.054 173.330 175.510 -0.210 0.000 1.574 109 N CA -1.512 51.458 53.050 -0.133 0.000 0.838 109 N CB 1.585 40.027 38.487 -0.076 0.000 1.177 109 N HN 0.152 nan 8.380 nan 0.000 0.495 110 P HA 0.082 nan 4.420 nan 0.000 0.212 110 P C 0.689 177.918 177.300 -0.118 0.000 1.180 110 P CA 1.835 64.682 63.100 -0.422 0.000 0.902 110 P CB 0.596 31.938 31.700 -0.596 0.000 0.778 111 G N -1.072 107.701 108.800 -0.045 0.000 2.813 111 G HA2 -0.050 3.910 3.960 0.001 0.000 0.194 111 G HA3 -0.050 3.910 3.960 0.001 0.000 0.194 111 G C 0.093 175.023 174.900 0.051 0.000 1.010 111 G CA 0.129 45.243 45.100 0.023 0.000 0.771 111 G HN 0.451 nan 8.290 nan 0.000 0.485 112 I N -1.083 119.526 120.570 0.065 0.000 3.322 112 I HA 0.782 4.952 4.170 0.001 0.000 0.313 112 I C -2.374 173.750 176.117 0.010 0.000 1.129 112 I CA -3.448 57.891 61.300 0.066 0.000 0.963 112 I CB 0.557 38.642 38.000 0.142 0.000 1.273 112 I HN -0.097 nan 8.210 nan 0.000 0.473 113 P HA 0.005 nan 4.420 nan 0.000 0.261 113 P C -0.010 177.251 177.300 -0.064 0.000 1.183 113 P CA 0.056 63.134 63.100 -0.037 0.000 0.761 113 P CB 0.822 32.498 31.700 -0.041 0.000 0.785 114 K N 4.157 124.535 120.400 -0.036 0.000 2.059 114 K HA -0.222 4.098 4.320 0.001 0.000 0.212 114 K C 2.175 178.752 176.600 -0.039 0.000 1.050 114 K CA 2.306 58.587 56.287 -0.009 0.000 0.927 114 K CB -1.077 31.424 32.500 0.002 0.000 0.714 114 K HN 0.551 nan 8.250 nan 0.000 0.447 115 A N 0.555 123.329 122.820 -0.077 0.000 1.986 115 A HA -0.265 4.056 4.320 0.001 0.000 0.220 115 A C 1.806 179.243 177.584 -0.246 0.000 1.171 115 A CA 2.197 54.164 52.037 -0.117 0.000 0.640 115 A CB -0.724 18.216 19.000 -0.099 0.000 0.811 115 A HN 0.536 nan 8.150 nan 0.000 0.451 116 N N -2.114 116.368 118.700 -0.364 0.000 2.250 116 N HA -0.034 4.706 4.740 0.001 0.000 0.181 116 N C 1.556 176.344 175.510 -1.203 0.000 1.017 116 N CA 1.025 53.580 53.050 -0.826 0.000 0.866 116 N CB -0.190 37.795 38.487 -0.838 0.000 0.985 116 N HN 0.505 nan 8.380 nan 0.000 0.429 117 F N 2.738 122.268 119.950 -0.701 0.000 2.134 117 F HA -0.091 4.436 4.527 0.001 0.000 0.299 117 F C 2.321 177.986 175.800 -0.225 0.000 1.097 117 F CA 1.282 59.069 58.000 -0.355 0.000 1.264 117 F CB 0.029 38.962 39.000 -0.111 0.000 1.001 117 F HN -0.065 nan 8.300 nan 0.000 0.479 118 E N 0.189 120.316 120.200 -0.121 0.000 2.110 118 E HA -0.212 4.138 4.350 0.001 0.000 0.193 118 E C 2.234 178.745 176.600 -0.149 0.000 0.988 118 E CA 1.089 57.437 56.400 -0.087 0.000 0.804 118 E CB -0.736 28.994 29.700 0.049 0.000 0.745 118 E HN 0.425 nan 8.360 nan 0.000 0.458 119 L N 0.036 121.113 121.223 -0.242 0.000 2.093 119 L HA -0.117 4.223 4.340 0.001 0.000 0.208 119 L C 1.993 178.899 176.870 0.061 0.000 1.085 119 L CA 1.325 56.079 54.840 -0.144 0.000 0.755 119 L CB -0.329 41.573 42.059 -0.263 0.000 0.904 119 L HN 0.122 nan 8.230 nan 0.000 0.435 120 W N -0.814 120.410 121.300 -0.127 0.000 2.409 120 W HA 0.041 4.701 4.660 0.000 0.000 0.299 120 W C 2.733 179.103 176.519 -0.248 0.000 1.203 120 W CA 0.828 58.070 57.345 -0.173 0.000 1.298 120 W CB -1.626 27.702 29.460 -0.220 0.000 1.127 120 W HN 0.137 nan 8.180 nan 0.000 0.528 121 S N 0.580 116.138 115.700 -0.236 0.000 2.382 121 S HA -0.188 4.283 4.470 0.001 0.000 0.228 121 S C 1.620 176.087 174.600 -0.222 0.000 1.027 121 S CA 1.468 59.432 58.200 -0.392 0.000 0.991 121 S CB -0.805 61.915 63.200 -0.801 0.000 0.823 121 S HN 0.231 nan 8.310 nan 0.000 0.469 122 F N 2.628 122.441 119.950 -0.228 0.000 2.075 122 F HA -0.102 4.425 4.527 0.000 0.000 0.297 122 F C 2.331 178.114 175.800 -0.028 0.000 1.113 122 F CA 1.197 59.162 58.000 -0.058 0.000 1.218 122 F CB -0.753 38.243 39.000 -0.006 0.000 0.984 122 F HN 0.172 nan 8.300 nan 0.000 0.472 123 A N 0.048 122.946 122.820 0.130 0.000 1.908 123 A HA -0.152 4.168 4.320 0.001 0.000 0.218 123 A C 2.282 179.804 177.584 -0.104 0.000 1.181 123 A CA 2.134 54.172 52.037 0.003 0.000 0.627 123 A CB -1.432 17.638 19.000 0.116 0.000 0.818 123 A HN 0.324 nan 8.150 nan 0.000 0.445 124 V N -0.250 119.620 119.914 -0.074 0.000 2.358 124 V HA -0.193 3.927 4.120 0.001 0.000 0.246 124 V C 2.739 178.779 176.094 -0.091 0.000 1.047 124 V CA 2.212 64.467 62.300 -0.075 0.000 1.035 124 V CB -0.754 31.034 31.823 -0.059 0.000 0.658 124 V HN 0.558 nan 8.190 nan 0.000 0.452 125 S N 0.312 115.946 115.700 -0.110 0.000 2.400 125 S HA -0.188 4.283 4.470 0.001 0.000 0.232 125 S C 2.175 176.680 174.600 -0.159 0.000 1.025 125 S CA 1.389 59.534 58.200 -0.091 0.000 0.993 125 S CB -0.432 62.742 63.200 -0.043 0.000 0.808 125 S HN 0.660 nan 8.310 nan 0.000 0.478 126 A N 1.350 124.008 122.820 -0.271 0.000 1.898 126 A HA -0.028 4.293 4.320 0.001 0.000 0.216 126 A C 1.954 179.454 177.584 -0.141 0.000 1.181 126 A CA 1.149 53.030 52.037 -0.260 0.000 0.620 126 A CB -0.545 18.245 19.000 -0.350 0.000 0.819 126 A HN 0.388 nan 8.150 nan 0.000 0.442 127 I N 1.041 121.542 120.570 -0.115 0.000 2.226 127 I HA -0.186 3.984 4.170 0.001 0.000 0.245 127 I C 1.692 177.779 176.117 -0.049 0.000 1.100 127 I CA 1.191 62.448 61.300 -0.072 0.000 1.374 127 I CB -0.863 37.100 38.000 -0.062 0.000 1.057 127 I HN 0.262 nan 8.210 nan 0.000 0.413 128 N N 0.641 119.314 118.700 -0.044 0.000 2.457 128 N HA 0.020 4.760 4.740 0.001 0.000 0.180 128 N C 1.251 176.750 175.510 -0.017 0.000 1.050 128 N CA 1.080 54.117 53.050 -0.021 0.000 0.906 128 N CB -0.080 38.401 38.487 -0.009 0.000 0.968 128 N HN 0.411 nan 8.380 nan 0.000 0.445 129 G N 0.960 109.739 108.800 -0.034 0.000 2.289 129 G HA2 -0.250 3.710 3.960 0.001 0.000 0.280 129 G HA3 -0.250 3.710 3.960 0.001 0.000 0.280 129 G C -0.188 174.703 174.900 -0.014 0.000 1.089 129 G CA 0.184 45.271 45.100 -0.022 0.000 0.939 129 G HN 0.478 nan 8.290 nan 0.000 0.499 130 C N 1.719 121.006 119.300 -0.022 0.000 2.264 130 C HA 0.734 5.194 4.460 0.001 0.000 0.322 130 C C 2.075 177.061 174.990 -0.007 0.000 1.210 130 C CA 0.443 59.451 59.018 -0.015 0.000 1.539 130 C CB -0.088 27.666 27.740 0.022 0.000 2.167 130 C HN 1.088 nan 8.230 nan 0.000 0.463 131 S N 3.500 119.196 115.700 -0.008 0.000 2.368 131 S HA -0.254 4.217 4.470 0.001 0.000 0.225 131 S C 1.948 176.533 174.600 -0.024 0.000 1.030 131 S CA 1.768 59.962 58.200 -0.010 0.000 0.999 131 S CB -0.804 62.402 63.200 0.010 0.000 0.844 131 S HN 0.965 nan 8.310 nan 0.000 0.459 132 H N 1.413 120.428 119.070 -0.092 0.000 2.319 132 H HA -0.136 4.421 4.556 0.001 0.000 0.297 132 H C 1.994 177.219 175.328 -0.171 0.000 1.097 132 H CA 2.159 58.128 56.048 -0.132 0.000 1.285 132 H CB -0.903 28.786 29.762 -0.121 0.000 1.368 132 H HN 0.536 nan 8.280 nan 0.000 0.495 133 C N 0.415 119.753 119.300 0.064 0.000 2.475 133 C HA -0.031 4.429 4.460 0.001 0.000 0.279 133 C C 3.038 178.046 174.990 0.030 0.000 1.322 133 C CA 0.420 59.454 59.018 0.028 0.000 1.734 133 C CB -1.139 26.750 27.740 0.248 0.000 2.005 133 C HN 0.496 nan 8.230 nan 0.000 0.495 134 L N 0.920 122.146 121.223 0.004 0.000 2.046 134 L HA -0.077 4.263 4.340 0.001 0.000 0.208 134 L C 2.598 179.507 176.870 0.064 0.000 1.077 134 L CA 1.724 56.559 54.840 -0.008 0.000 0.747 134 L CB -0.633 41.348 42.059 -0.130 0.000 0.896 134 L HN 0.242 nan 8.230 nan 0.000 0.432 135 V N -0.577 119.282 119.914 -0.092 0.000 2.379 135 V HA -0.178 3.942 4.120 0.001 0.000 0.245 135 V C 2.550 178.397 176.094 -0.412 0.000 1.044 135 V CA 1.693 63.868 62.300 -0.208 0.000 1.036 135 V CB -0.413 31.225 31.823 -0.309 0.000 0.664 135 V HN 0.542 nan 8.190 nan 0.000 0.453 136 A N -0.829 121.691 122.820 -0.500 0.000 1.883 136 A HA -0.266 4.055 4.320 0.001 0.000 0.217 136 A C 2.113 179.507 177.584 -0.318 0.000 1.186 136 A CA 2.043 53.758 52.037 -0.537 0.000 0.624 136 A CB -0.996 17.567 19.000 -0.729 0.000 0.822 136 A HN 0.771 nan 8.150 nan 0.000 0.444 137 H N -0.923 118.131 119.070 -0.028 0.000 2.389 137 H HA -0.065 4.492 4.556 0.001 0.000 0.299 137 H C 2.116 177.510 175.328 0.110 0.000 1.081 137 H CA 1.407 57.503 56.048 0.079 0.000 1.345 137 H CB -0.166 29.686 29.762 0.151 0.000 1.393 137 H HN 0.592 nan 8.280 nan 0.000 0.520 138 E N 1.090 121.455 120.200 0.276 0.000 2.077 138 E HA -0.166 4.184 4.350 0.001 0.000 0.193 138 E C 1.916 178.615 176.600 0.165 0.000 0.989 138 E CA 0.942 57.443 56.400 0.169 0.000 0.800 138 E CB -0.148 29.725 29.700 0.289 0.000 0.746 138 E HN 0.673 nan 8.360 nan 0.000 0.452 139 H N -0.696 118.371 119.070 -0.005 0.000 2.321 139 H HA -0.072 4.484 4.556 0.001 0.000 0.300 139 H C 2.143 177.453 175.328 -0.031 0.000 1.087 139 H CA 1.570 57.599 56.048 -0.031 0.000 1.319 139 H CB 0.136 29.866 29.762 -0.053 0.000 1.379 139 H HN 0.184 nan 8.280 nan 0.000 0.501 140 T N 1.635 116.258 114.554 0.115 0.000 2.746 140 T HA -0.130 4.220 4.350 0.001 0.000 0.267 140 T C 2.080 176.800 174.700 0.033 0.000 1.039 140 T CA 0.600 62.738 62.100 0.063 0.000 1.142 140 T CB -0.239 68.677 68.868 0.078 0.000 0.866 140 T HN 0.040 nan 8.240 nan 0.000 0.444 141 L N 1.361 122.597 121.223 0.021 0.000 1.990 141 L HA -0.072 4.268 4.340 0.001 0.000 0.213 141 L C 2.550 179.390 176.870 -0.050 0.000 1.072 141 L CA 1.743 56.557 54.840 -0.043 0.000 0.755 141 L CB -1.064 40.923 42.059 -0.121 0.000 0.889 141 L HN 0.241 nan 8.230 nan 0.000 0.432 142 R N -1.484 118.990 120.500 -0.044 0.000 2.081 142 R HA -0.141 4.199 4.340 0.001 0.000 0.235 142 R C 2.070 178.344 176.300 -0.043 0.000 1.131 142 R CA 1.755 57.824 56.100 -0.052 0.000 0.960 142 R CB -0.592 29.670 30.300 -0.063 0.000 0.856 142 R HN 0.357 nan 8.270 nan 0.000 0.436 143 T N 0.721 115.256 114.554 -0.031 0.000 2.833 143 T HA -0.077 4.273 4.350 0.001 0.000 0.269 143 T C 1.487 176.174 174.700 -0.022 0.000 1.054 143 T CA 1.437 63.522 62.100 -0.025 0.000 1.135 143 T CB -0.013 68.849 68.868 -0.011 0.000 0.869 143 T HN 0.228 nan 8.240 nan 0.000 0.466 144 V N -1.129 118.773 119.914 -0.021 0.000 3.252 144 V HA 0.675 4.796 4.120 0.001 0.000 0.350 144 V C 1.359 177.434 176.094 -0.031 0.000 1.329 144 V CA 0.006 62.292 62.300 -0.023 0.000 1.258 144 V CB -0.851 30.960 31.823 -0.019 0.000 1.208 144 V HN 0.479 nan 8.190 nan 0.000 0.462 145 G N -0.091 108.688 108.800 -0.034 0.000 2.159 145 G HA2 -0.217 3.743 3.960 0.001 0.000 0.256 145 G HA3 -0.217 3.743 3.960 0.001 0.000 0.256 145 G C 0.066 174.940 174.900 -0.043 0.000 0.977 145 G CA 0.054 45.132 45.100 -0.036 0.000 0.652 145 G HN 0.874 nan 8.290 nan 0.000 0.531 146 V N 3.151 123.032 119.914 -0.055 0.000 2.461 146 V HA 0.371 4.492 4.120 0.001 0.000 0.275 146 V C 0.735 176.790 176.094 -0.065 0.000 1.047 146 V CA -0.506 61.754 62.300 -0.066 0.000 0.955 146 V CB 1.316 33.083 31.823 -0.094 0.000 0.988 146 V HN 0.506 nan 8.190 nan 0.000 0.471 147 D N 5.449 125.818 120.400 -0.052 0.000 2.372 147 D HA 0.022 4.662 4.640 0.001 0.000 0.243 147 D C 1.168 177.438 176.300 -0.049 0.000 1.121 147 D CA -0.574 53.398 54.000 -0.046 0.000 0.898 147 D CB 1.153 41.934 40.800 -0.032 0.000 1.202 147 D HN 0.647 nan 8.370 nan 0.000 0.428 148 R N 1.358 121.829 120.500 -0.048 0.000 2.159 148 R HA -0.185 4.156 4.340 0.001 0.000 0.237 148 R C 1.069 177.371 176.300 0.004 0.000 1.131 148 R CA 1.044 57.121 56.100 -0.038 0.000 0.982 148 R CB -0.252 30.020 30.300 -0.048 0.000 0.868 148 R HN 0.384 nan 8.270 nan 0.000 0.453 149 E N 1.464 121.662 120.200 -0.002 0.000 2.077 149 E HA -0.137 4.213 4.350 0.001 0.000 0.193 149 E C 2.161 178.811 176.600 0.083 0.000 0.989 149 E CA 1.546 57.974 56.400 0.046 0.000 0.800 149 E CB -0.341 29.369 29.700 0.017 0.000 0.746 149 E HN 0.555 nan 8.360 nan 0.000 0.452 150 A N 1.280 124.113 122.820 0.021 0.000 1.898 150 A HA -0.089 4.231 4.320 0.001 0.000 0.216 150 A C 2.354 179.923 177.584 -0.025 0.000 1.181 150 A CA 0.877 52.915 52.037 0.002 0.000 0.620 150 A CB -0.588 18.395 19.000 -0.028 0.000 0.819 150 A HN 0.148 nan 8.150 nan 0.000 0.442 151 I N -1.922 118.601 120.570 -0.079 0.000 2.179 151 I HA -0.228 3.942 4.170 0.001 0.000 0.242 151 I C 2.344 178.444 176.117 -0.030 0.000 1.088 151 I CA 1.497 62.655 61.300 -0.236 0.000 1.357 151 I CB -0.386 37.409 38.000 -0.342 0.000 1.051 151 I HN 0.391 nan 8.210 nan 0.000 0.409 152 F N 2.037 121.953 119.950 -0.056 0.000 2.126 152 F HA -0.267 4.261 4.527 0.000 0.000 0.299 152 F C 2.453 178.281 175.800 0.047 0.000 1.096 152 F CA 2.026 60.046 58.000 0.032 0.000 1.255 152 F CB -0.250 38.758 39.000 0.014 0.000 0.997 152 F HN 0.013 nan 8.300 nan 0.000 0.479 153 E N 0.230 120.488 120.200 0.096 0.000 2.110 153 E HA -0.159 4.192 4.350 0.001 0.000 0.193 153 E C 2.169 178.752 176.600 -0.028 0.000 0.988 153 E CA 1.378 57.776 56.400 -0.003 0.000 0.804 153 E CB -0.455 29.263 29.700 0.029 0.000 0.745 153 E HN 0.382 nan 8.360 nan 0.000 0.458 154 A N 0.178 123.018 122.820 0.034 0.000 1.930 154 A HA -0.101 4.220 4.320 0.001 0.000 0.217 154 A C 2.137 179.810 177.584 0.148 0.000 1.175 154 A CA 1.326 53.426 52.037 0.106 0.000 0.627 154 A CB -0.676 18.425 19.000 0.167 0.000 0.815 154 A HN 0.377 nan 8.150 nan 0.000 0.443 155 L N -0.078 121.276 121.223 0.219 0.000 2.046 155 L HA -0.119 4.222 4.340 0.001 0.000 0.208 155 L C 2.172 178.979 176.870 -0.106 0.000 1.077 155 L CA 2.137 57.041 54.840 0.107 0.000 0.747 155 L CB -0.472 41.674 42.059 0.145 0.000 0.896 155 L HN 0.317 nan 8.230 nan 0.000 0.432 156 K N -0.467 119.801 120.400 -0.222 0.000 2.026 156 K HA -0.110 4.210 4.320 0.001 0.000 0.208 156 K C 2.103 178.619 176.600 -0.139 0.000 1.048 156 K CA 1.340 57.485 56.287 -0.236 0.000 0.929 156 K CB -0.439 31.891 32.500 -0.284 0.000 0.713 156 K HN 0.476 nan 8.250 nan 0.000 0.439 157 A N 1.754 124.508 122.820 -0.110 0.000 1.883 157 A HA -0.166 4.154 4.320 0.001 0.000 0.217 157 A C 2.426 179.955 177.584 -0.093 0.000 1.186 157 A CA 2.012 53.984 52.037 -0.107 0.000 0.624 157 A CB -0.805 18.130 19.000 -0.108 0.000 0.822 157 A HN 0.348 nan 8.150 nan 0.000 0.444 158 A N -0.184 122.595 122.820 -0.069 0.000 1.908 158 A HA 0.091 4.411 4.320 0.001 0.000 0.218 158 A C 2.529 180.068 177.584 -0.076 0.000 1.181 158 A CA 2.417 54.412 52.037 -0.069 0.000 0.627 158 A CB -1.090 17.869 19.000 -0.068 0.000 0.818 158 A HN 1.113 nan 8.150 nan 0.000 0.445 159 A N -0.011 122.759 122.820 -0.083 0.000 1.877 159 A HA -0.056 4.264 4.320 0.001 0.000 0.216 159 A C 2.027 179.573 177.584 -0.064 0.000 1.186 159 A CA 1.626 53.618 52.037 -0.075 0.000 0.620 159 A CB -0.532 18.417 19.000 -0.086 0.000 0.822 159 A HN 0.405 nan 8.150 nan 0.000 0.443 160 I N 0.119 120.645 120.570 -0.074 0.000 2.127 160 I HA -0.207 3.963 4.170 0.001 0.000 0.241 160 I C 2.542 178.624 176.117 -0.058 0.000 1.075 160 I CA 1.344 62.605 61.300 -0.065 0.000 1.334 160 I CB -1.503 36.449 38.000 -0.080 0.000 1.040 160 I HN 0.141 nan 8.210 nan 0.000 0.405 161 V N 0.760 120.633 119.914 -0.069 0.000 2.392 161 V HA -0.252 3.869 4.120 0.001 0.000 0.249 161 V C 2.597 178.665 176.094 -0.042 0.000 1.059 161 V CA 1.924 64.188 62.300 -0.060 0.000 1.051 161 V CB -0.759 31.020 31.823 -0.073 0.000 0.658 161 V HN 0.385 nan 8.190 nan 0.000 0.455 162 S N 0.613 116.288 115.700 -0.042 0.000 2.368 162 S HA -0.124 4.346 4.470 0.001 0.000 0.225 162 S C 2.117 176.705 174.600 -0.019 0.000 1.030 162 S CA 1.328 59.509 58.200 -0.030 0.000 0.999 162 S CB -0.719 62.461 63.200 -0.034 0.000 0.844 162 S HN 0.688 nan 8.310 nan 0.000 0.459 163 G N 1.617 110.405 108.800 -0.021 0.000 2.446 163 G HA2 -0.176 3.785 3.960 0.001 0.000 0.217 163 G HA3 -0.176 3.785 3.960 0.001 0.000 0.217 163 G C 1.470 176.370 174.900 0.000 0.000 1.168 163 G CA 1.061 46.157 45.100 -0.007 0.000 0.771 163 G HN 0.414 nan 8.290 nan 0.000 0.551 164 V N 1.672 121.580 119.914 -0.011 0.000 2.287 164 V HA -0.190 3.931 4.120 0.001 0.000 0.248 164 V C 3.354 179.449 176.094 0.001 0.000 1.053 164 V CA 2.169 64.465 62.300 -0.007 0.000 1.027 164 V CB -0.975 30.838 31.823 -0.016 0.000 0.646 164 V HN 0.493 nan 8.190 nan 0.000 0.447 165 A N -0.448 122.370 122.820 -0.003 0.000 1.902 165 A HA -0.310 4.011 4.320 0.001 0.000 0.217 165 A C 2.187 179.778 177.584 0.011 0.000 1.181 165 A CA 2.281 54.319 52.037 0.002 0.000 0.623 165 A CB -0.545 18.452 19.000 -0.005 0.000 0.818 165 A HN 0.571 nan 8.150 nan 0.000 0.443 166 Q N -0.004 119.804 119.800 0.013 0.000 2.016 166 Q HA -0.014 4.326 4.340 0.001 0.000 0.200 166 Q C 2.065 178.093 176.000 0.047 0.000 0.978 166 Q CA 2.403 58.220 55.803 0.023 0.000 0.833 166 Q CB -0.727 28.022 28.738 0.018 0.000 0.895 166 Q HN 0.515 nan 8.270 nan 0.000 0.427 167 A N 0.176 123.030 122.820 0.058 0.000 1.917 167 A HA -0.173 4.147 4.320 0.001 0.000 0.219 167 A C 2.072 179.701 177.584 0.074 0.000 1.182 167 A CA 1.685 53.780 52.037 0.097 0.000 0.633 167 A CB -0.894 18.146 19.000 0.066 0.000 0.819 167 A HN 0.474 nan 8.150 nan 0.000 0.448 168 L N -0.774 120.472 121.223 0.038 0.000 2.156 168 L HA 0.065 4.406 4.340 0.001 0.000 0.208 168 L C 2.716 179.605 176.870 0.031 0.000 1.095 168 L CA 1.722 56.577 54.840 0.025 0.000 0.770 168 L CB -0.571 41.496 42.059 0.012 0.000 0.914 168 L HN 0.346 nan 8.230 nan 0.000 0.439 169 A N -1.165 121.674 122.820 0.032 0.000 1.933 169 A HA -0.214 4.106 4.320 0.001 0.000 0.218 169 A C 2.381 179.988 177.584 0.038 0.000 1.175 169 A CA 2.175 54.228 52.037 0.028 0.000 0.628 169 A CB -1.231 17.781 19.000 0.020 0.000 0.814 169 A HN 0.579 nan 8.150 nan 0.000 0.444 170 T N -0.050 114.539 114.554 0.059 0.000 2.674 170 T HA -0.174 4.177 4.350 0.001 0.000 0.265 170 T C 1.729 176.482 174.700 0.088 0.000 1.039 170 T CA 1.742 63.887 62.100 0.075 0.000 1.150 170 T CB -0.895 68.039 68.868 0.110 0.000 0.864 170 T HN 0.550 nan 8.240 nan 0.000 0.427 171 I N 1.250 121.879 120.570 0.099 0.000 2.315 171 I HA 0.009 4.179 4.170 0.001 0.000 0.248 171 I C 2.470 178.612 176.117 0.042 0.000 1.117 171 I CA 1.244 62.589 61.300 0.074 0.000 1.404 171 I CB -0.888 37.134 38.000 0.036 0.000 1.071 171 I HN 0.196 nan 8.210 nan 0.000 0.419 172 E N 1.726 121.945 120.200 0.032 0.000 2.072 172 E HA -0.146 4.205 4.350 0.001 0.000 0.191 172 E C 2.375 178.988 176.600 0.021 0.000 0.985 172 E CA 1.461 57.874 56.400 0.021 0.000 0.801 172 E CB -0.285 29.425 29.700 0.016 0.000 0.750 172 E HN 0.651 nan 8.360 nan 0.000 0.452 173 A N 0.838 123.673 122.820 0.025 0.000 2.119 173 A HA -0.008 4.312 4.320 0.001 0.000 0.217 173 A C 1.781 179.379 177.584 0.022 0.000 1.153 173 A CA 0.574 52.623 52.037 0.020 0.000 0.692 173 A CB -0.052 18.959 19.000 0.018 0.000 0.799 173 A HN 0.110 nan 8.150 nan 0.000 0.458 174 L N 0.238 121.480 121.223 0.033 0.000 3.062 174 L HA 0.269 4.609 4.340 0.001 0.000 0.255 174 L C -0.275 176.616 176.870 0.035 0.000 1.274 174 L CA -0.236 54.625 54.840 0.035 0.000 1.047 174 L CB 0.277 42.365 42.059 0.050 0.000 1.402 174 L HN 0.170 nan 8.230 nan 0.000 0.550 175 S N 0.000 115.715 115.700 0.026 0.000 2.498 175 S HA 0.000 4.470 4.470 0.001 0.000 0.327 175 S CA 0.000 58.212 58.200 0.020 0.000 1.107 175 S CB 0.000 63.211 63.200 0.018 0.000 0.593 175 S HN 0.000 nan 8.310 nan 0.000 0.517