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 2qww_1_C DATA FIRST_RESID 6 DATA SEQUENCE TDTENISELL KTYWSIQRIS AGYADQNAAS LGLTIQQLAX INVIYSTPGI DATA SEQUENCE SVADLTKRLI ITGSSAAANV DGLISLGLVV KLNXXXXXXX XDLTLKLSKK DATA SEQUENCE GEDLSKRSTA NAFXYKAXXK VFENLTENEI EELIRLNKKV ETLLKK 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.699 174.700 -0.002 0.000 1.109 6 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 6 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 7 D N 1.163 121.563 120.400 -0.001 0.000 2.106 7 D HA -0.119 4.525 4.640 0.007 0.000 0.191 7 D C 2.022 178.323 176.300 0.002 0.000 0.997 7 D CA 2.800 56.800 54.000 0.001 0.000 0.834 7 D CB -0.365 40.437 40.800 0.003 0.000 0.956 7 D HN 0.691 nan 8.370 nan 0.000 0.448 8 T N -0.569 113.985 114.554 0.001 0.000 2.699 8 T HA -0.200 4.154 4.350 0.007 0.000 0.268 8 T C 1.998 176.696 174.700 -0.003 0.000 1.036 8 T CA 2.236 64.336 62.100 0.000 0.000 1.147 8 T CB -0.724 68.143 68.868 -0.002 0.000 0.862 8 T HN 0.486 nan 8.240 nan 0.000 0.446 9 E N 1.931 122.128 120.200 -0.005 0.000 2.208 9 E HA -0.110 4.244 4.350 0.007 0.000 0.193 9 E C 2.006 178.601 176.600 -0.009 0.000 0.988 9 E CA 0.989 57.384 56.400 -0.008 0.000 0.828 9 E CB -0.686 29.009 29.700 -0.008 0.000 0.763 9 E HN 0.478 nan 8.360 nan 0.000 0.478 10 N N -0.101 118.594 118.700 -0.007 0.000 2.300 10 N HA 0.063 4.807 4.740 0.007 0.000 0.179 10 N C 1.904 177.408 175.510 -0.010 0.000 1.016 10 N CA 0.993 54.036 53.050 -0.011 0.000 0.876 10 N CB -0.009 38.473 38.487 -0.008 0.000 0.979 10 N HN 0.496 nan 8.380 nan 0.000 0.432 11 I N 0.754 121.324 120.570 0.000 0.000 2.202 11 I HA -0.213 3.961 4.170 0.007 0.000 0.242 11 I C 1.979 178.101 176.117 0.009 0.000 1.091 11 I CA 0.812 62.119 61.300 0.012 0.000 1.368 11 I CB -0.264 37.748 38.000 0.019 0.000 1.058 11 I HN 0.012 nan 8.210 nan 0.000 0.410 12 S N 0.655 116.356 115.700 0.001 0.000 2.365 12 S HA -0.272 4.202 4.470 0.007 0.000 0.225 12 S C 2.362 176.958 174.600 -0.008 0.000 1.039 12 S CA 1.925 60.122 58.200 -0.005 0.000 1.033 12 S CB -0.792 62.400 63.200 -0.013 0.000 0.887 12 S HN 0.660 nan 8.310 nan 0.000 0.447 13 E N 1.209 121.399 120.200 -0.016 0.000 2.077 13 E HA -0.057 4.297 4.350 0.007 0.000 0.193 13 E C 1.943 178.516 176.600 -0.045 0.000 0.989 13 E CA 1.423 57.809 56.400 -0.024 0.000 0.800 13 E CB -0.975 28.709 29.700 -0.027 0.000 0.746 13 E HN 0.358 nan 8.360 nan 0.000 0.452 14 L N 0.079 121.264 121.223 -0.063 0.000 2.027 14 L HA 0.010 4.354 4.340 0.007 0.000 0.206 14 L C 2.566 179.372 176.870 -0.107 0.000 1.074 14 L CA 1.620 56.370 54.840 -0.149 0.000 0.745 14 L CB -0.328 41.657 42.059 -0.124 0.000 0.898 14 L HN 0.406 nan 8.230 nan 0.000 0.433 15 L N -0.256 120.988 121.223 0.035 0.000 2.046 15 L HA -0.219 4.125 4.340 0.007 0.000 0.208 15 L C 2.969 179.935 176.870 0.160 0.000 1.077 15 L CA 1.786 56.714 54.840 0.147 0.000 0.747 15 L CB -1.201 40.926 42.059 0.114 0.000 0.896 15 L HN 0.322 nan 8.230 nan 0.000 0.432 16 K N -0.007 120.443 120.400 0.085 0.000 2.103 16 K HA -0.183 4.141 4.320 0.007 0.000 0.207 16 K C 1.989 178.699 176.600 0.183 0.000 1.048 16 K CA 2.219 58.575 56.287 0.114 0.000 0.930 16 K CB -1.651 30.873 32.500 0.039 0.000 0.716 16 K HN 0.388 nan 8.250 nan 0.000 0.444 17 T N -0.226 114.373 114.554 0.075 0.000 2.812 17 T HA -0.038 4.316 4.350 0.007 0.000 0.264 17 T C 1.875 176.641 174.700 0.110 0.000 1.042 17 T CA 1.267 63.392 62.100 0.041 0.000 1.140 17 T CB -0.362 68.451 68.868 -0.093 0.000 0.870 17 T HN 0.504 nan 8.240 nan 0.000 0.445 18 Y N -0.175 120.197 120.300 0.120 0.000 2.181 18 Y HA -0.082 4.472 4.550 0.007 0.000 0.288 18 Y C 2.191 178.168 175.900 0.129 0.000 1.146 18 Y CA 0.171 58.333 58.100 0.103 0.000 1.164 18 Y CB -0.825 37.691 38.460 0.093 0.000 0.982 18 Y HN 0.342 nan 8.280 nan 0.000 0.515 19 W N 0.098 121.500 121.300 0.171 0.000 2.358 19 W HA -0.229 4.431 4.660 -0.001 0.000 0.303 19 W C 2.795 179.358 176.519 0.073 0.000 1.208 19 W CA 2.288 59.691 57.345 0.098 0.000 1.274 19 W CB -0.524 28.977 29.460 0.068 0.000 1.138 19 W HN -0.030 nan 8.180 nan 0.000 0.515 20 S N 0.031 115.873 115.700 0.237 0.000 2.383 20 S HA -0.183 4.291 4.470 0.007 0.000 0.227 20 S C 1.829 176.388 174.600 -0.069 0.000 1.026 20 S CA 1.697 59.926 58.200 0.049 0.000 0.981 20 S CB -0.472 62.838 63.200 0.184 0.000 0.818 20 S HN 0.332 nan 8.310 nan 0.000 0.472 21 I N 1.216 121.794 120.570 0.013 0.000 2.286 21 I HA -0.159 4.015 4.170 0.007 0.000 0.245 21 I C 2.805 178.896 176.117 -0.042 0.000 1.104 21 I CA 1.288 62.601 61.300 0.022 0.000 1.397 21 I CB -0.470 37.589 38.000 0.099 0.000 1.072 21 I HN 0.461 nan 8.210 nan 0.000 0.417 22 Q N 1.498 121.242 119.800 -0.093 0.000 2.061 22 Q HA -0.312 4.032 4.340 0.007 0.000 0.204 22 Q C 2.592 178.444 176.000 -0.247 0.000 0.984 22 Q CA 2.815 58.524 55.803 -0.156 0.000 0.846 22 Q CB -0.081 28.536 28.738 -0.202 0.000 0.902 22 Q HN 0.495 nan 8.270 nan 0.000 0.421 23 R N 0.732 120.967 120.500 -0.441 0.000 2.091 23 R HA -0.110 4.234 4.340 0.007 0.000 0.238 23 R C 2.122 178.270 176.300 -0.253 0.000 1.136 23 R CA 1.759 57.577 56.100 -0.471 0.000 0.959 23 R CB -1.460 28.378 30.300 -0.771 0.000 0.856 23 R HN 0.501 nan 8.270 nan 0.000 0.437 24 I N 0.709 121.178 120.570 -0.169 0.000 2.252 24 I HA -0.226 3.948 4.170 0.007 0.000 0.245 24 I C 2.600 178.722 176.117 0.009 0.000 1.102 24 I CA 1.619 62.871 61.300 -0.081 0.000 1.385 24 I CB -0.153 37.855 38.000 0.015 0.000 1.064 24 I HN 0.320 nan 8.210 nan 0.000 0.414 25 S N 1.088 116.815 115.700 0.045 0.000 2.365 25 S HA -0.250 4.224 4.470 0.007 0.000 0.225 25 S C 2.310 176.940 174.600 0.051 0.000 1.039 25 S CA 1.487 59.749 58.200 0.104 0.000 1.033 25 S CB -0.559 62.656 63.200 0.026 0.000 0.887 25 S HN 0.558 nan 8.310 nan 0.000 0.447 26 A N 1.594 124.386 122.820 -0.047 0.000 1.948 26 A HA -0.016 4.308 4.320 0.007 0.000 0.220 26 A C 2.356 179.884 177.584 -0.094 0.000 1.177 26 A CA 1.880 53.875 52.037 -0.070 0.000 0.636 26 A CB -1.518 17.417 19.000 -0.109 0.000 0.815 26 A HN 0.542 nan 8.150 nan 0.000 0.449 27 G N -1.810 106.894 108.800 -0.160 0.000 2.422 27 G HA2 -0.212 3.752 3.960 0.007 0.000 0.218 27 G HA3 -0.212 3.752 3.960 0.007 0.000 0.218 27 G C 1.407 176.136 174.900 -0.285 0.000 1.146 27 G CA 1.222 46.168 45.100 -0.257 0.000 0.769 27 G HN 0.565 nan 8.290 nan 0.000 0.547 28 Y N 1.076 121.334 120.300 -0.070 0.000 2.373 28 Y HA 0.224 4.778 4.550 0.007 0.000 0.293 28 Y C 2.992 178.847 175.900 -0.074 0.000 1.129 28 Y CA 0.254 58.320 58.100 -0.057 0.000 1.226 28 Y CB -0.320 38.153 38.460 0.021 0.000 1.000 28 Y HN 0.262 nan 8.280 nan 0.000 0.549 29 A N 0.143 123.004 122.820 0.068 0.000 1.898 29 A HA -0.173 4.151 4.320 0.007 0.000 0.216 29 A C 1.856 179.414 177.584 -0.043 0.000 1.181 29 A CA 1.985 54.036 52.037 0.023 0.000 0.620 29 A CB -0.608 18.397 19.000 0.009 0.000 0.819 29 A HN 0.307 nan 8.150 nan 0.000 0.442 30 D N -0.307 120.042 120.400 -0.085 0.000 2.144 30 D HA -0.139 4.505 4.640 0.007 0.000 0.199 30 D C 2.180 178.372 176.300 -0.179 0.000 0.984 30 D CA 1.380 55.311 54.000 -0.115 0.000 0.834 30 D CB -0.412 40.316 40.800 -0.120 0.000 0.955 30 D HN 0.623 nan 8.370 nan 0.000 0.465 31 Q N 0.009 119.644 119.800 -0.275 0.000 2.119 31 Q HA -0.125 4.219 4.340 0.007 0.000 0.201 31 Q C 1.885 177.492 176.000 -0.656 0.000 0.972 31 Q CA 0.835 56.328 55.803 -0.516 0.000 0.847 31 Q CB -0.075 28.201 28.738 -0.770 0.000 0.903 31 Q HN 0.158 nan 8.270 nan 0.000 0.433 32 N N 0.854 119.300 118.700 -0.423 0.000 2.058 32 N HA -0.149 4.595 4.740 0.007 0.000 0.191 32 N C 1.633 177.117 175.510 -0.043 0.000 1.037 32 N CA 1.686 54.676 53.050 -0.100 0.000 0.848 32 N CB -0.289 38.272 38.487 0.123 0.000 1.021 32 N HN 0.224 nan 8.380 nan 0.000 0.422 33 A N 0.573 123.358 122.820 -0.058 0.000 1.873 33 A HA -0.094 4.230 4.320 0.007 0.000 0.218 33 A C 2.383 179.940 177.584 -0.045 0.000 1.193 33 A CA 2.489 54.503 52.037 -0.038 0.000 0.629 33 A CB -1.474 17.502 19.000 -0.041 0.000 0.826 33 A HN 0.466 nan 8.150 nan 0.000 0.447 34 A N 0.061 122.831 122.820 -0.083 0.000 1.978 34 A HA -0.106 4.218 4.320 0.007 0.000 0.220 34 A C 2.448 180.011 177.584 -0.036 0.000 1.170 34 A CA 2.418 54.413 52.037 -0.069 0.000 0.636 34 A CB -0.937 18.004 19.000 -0.098 0.000 0.810 34 A HN 1.146 nan 8.150 nan 0.000 0.448 35 S N -0.639 115.046 115.700 -0.024 0.000 2.489 35 S HA 0.097 4.571 4.470 0.007 0.000 0.228 35 S C 1.468 176.108 174.600 0.067 0.000 0.995 35 S CA 0.972 59.216 58.200 0.075 0.000 0.934 35 S CB -0.410 62.943 63.200 0.255 0.000 0.771 35 S HN 0.452 nan 8.310 nan 0.000 0.522 36 L N 0.707 121.953 121.223 0.038 0.000 2.567 36 L HA 0.351 4.695 4.340 0.007 0.000 0.225 36 L C 1.808 178.681 176.870 0.006 0.000 1.119 36 L CA 0.341 55.195 54.840 0.023 0.000 0.871 36 L CB -0.534 41.536 42.059 0.017 0.000 1.036 36 L HN 0.566 nan 8.230 nan 0.000 0.459 37 G N 0.886 109.687 108.800 0.001 0.000 2.143 37 G HA2 -0.267 3.697 3.960 0.007 0.000 0.248 37 G HA3 -0.267 3.697 3.960 0.007 0.000 0.248 37 G C -0.023 174.871 174.900 -0.010 0.000 0.991 37 G CA 0.078 45.175 45.100 -0.005 0.000 0.689 37 G HN 0.244 nan 8.290 nan 0.000 0.522 38 L N 0.688 121.903 121.223 -0.013 0.000 2.341 38 L HA 0.686 5.030 4.340 0.007 0.000 0.267 38 L C 1.193 178.051 176.870 -0.019 0.000 1.009 38 L CA -0.643 54.189 54.840 -0.014 0.000 0.819 38 L CB 2.011 44.062 42.059 -0.013 0.000 1.323 38 L HN 0.306 nan 8.230 nan 0.000 0.425 39 T N -2.198 112.346 114.554 -0.017 0.000 2.788 39 T HA 0.215 4.569 4.350 0.007 0.000 0.287 39 T C 1.370 176.059 174.700 -0.017 0.000 1.007 39 T CA -0.711 61.377 62.100 -0.019 0.000 1.005 39 T CB 0.990 69.849 68.868 -0.015 0.000 1.012 39 T HN 0.323 nan 8.240 nan 0.000 0.530 40 I N 1.726 122.284 120.570 -0.019 0.000 2.286 40 I HA -0.154 4.020 4.170 0.007 0.000 0.248 40 I C 2.855 178.967 176.117 -0.008 0.000 1.115 40 I CA 1.521 62.811 61.300 -0.016 0.000 1.392 40 I CB -1.292 36.696 38.000 -0.020 0.000 1.065 40 I HN 0.800 nan 8.210 nan 0.000 0.418 41 Q N 0.704 120.499 119.800 -0.008 0.000 2.119 41 Q HA -0.205 4.139 4.340 0.007 0.000 0.201 41 Q C 1.859 177.859 176.000 -0.002 0.000 0.972 41 Q CA 1.230 57.031 55.803 -0.003 0.000 0.847 41 Q CB -0.695 28.041 28.738 -0.003 0.000 0.903 41 Q HN 0.551 nan 8.270 nan 0.000 0.433 42 Q N 0.577 120.374 119.800 -0.005 0.000 2.050 42 Q HA -0.024 4.320 4.340 0.007 0.000 0.202 42 Q C 2.391 178.389 176.000 -0.004 0.000 0.980 42 Q CA 1.322 57.123 55.803 -0.004 0.000 0.840 42 Q CB -0.051 28.683 28.738 -0.008 0.000 0.898 42 Q HN 0.364 nan 8.270 nan 0.000 0.424 43 L N 0.301 121.521 121.223 -0.005 0.000 2.093 43 L HA -0.063 4.281 4.340 0.007 0.000 0.208 43 L C 1.371 178.244 176.870 0.005 0.000 1.085 43 L CA 0.132 54.970 54.840 -0.004 0.000 0.755 43 L CB -0.487 41.569 42.059 -0.005 0.000 0.904 43 L HN 0.104 nan 8.230 nan 0.000 0.435 47 N N 1.475 120.206 118.700 0.052 0.000 2.309 47 N HA -0.047 4.697 4.740 0.007 0.000 0.182 47 N C 1.712 177.294 175.510 0.120 0.000 1.018 47 N CA 1.299 54.410 53.050 0.103 0.000 0.876 47 N CB 0.033 38.565 38.487 0.075 0.000 0.972 47 N HN 0.196 nan 8.380 nan 0.000 0.434 48 V N 1.558 121.517 119.914 0.076 0.000 2.379 48 V HA -0.112 4.013 4.120 0.007 0.000 0.245 48 V C 2.226 178.359 176.094 0.066 0.000 1.044 48 V CA 1.035 63.370 62.300 0.058 0.000 1.036 48 V CB -0.301 31.544 31.823 0.037 0.000 0.664 48 V HN 0.193 nan 8.190 nan 0.000 0.453 49 I N -1.112 119.504 120.570 0.076 0.000 2.286 49 I HA -0.264 3.910 4.170 0.007 0.000 0.248 49 I C 2.441 178.636 176.117 0.130 0.000 1.115 49 I CA 1.751 63.098 61.300 0.079 0.000 1.392 49 I CB -0.466 37.574 38.000 0.066 0.000 1.065 49 I HN 0.321 nan 8.210 nan 0.000 0.418 50 Y N 1.964 122.266 120.300 0.003 0.000 2.181 50 Y HA -0.292 4.261 4.550 0.004 0.000 0.288 50 Y C 2.895 178.797 175.900 0.003 0.000 1.146 50 Y CA 1.503 59.605 58.100 0.003 0.000 1.164 50 Y CB -0.502 37.961 38.460 0.004 0.000 0.982 50 Y HN 0.262 nan 8.280 nan 0.000 0.515 51 S N -2.560 113.151 115.700 0.020 0.000 2.461 51 S HA 0.015 4.489 4.470 0.007 0.000 0.228 51 S C 0.759 175.329 174.600 -0.050 0.000 1.005 51 S CA 0.872 59.031 58.200 -0.068 0.000 0.942 51 S CB -0.412 62.781 63.200 -0.012 0.000 0.776 51 S HN 0.293 nan 8.310 nan 0.000 0.514 52 T N 4.014 118.560 114.554 -0.013 0.000 3.410 52 T HA 0.370 4.724 4.350 0.007 0.000 0.328 52 T C -3.107 171.594 174.700 0.001 0.000 1.567 52 T CA -1.298 60.797 62.100 -0.009 0.000 1.626 52 T CB 1.269 70.138 68.868 0.002 0.000 0.939 52 T HN 0.223 nan 8.240 nan 0.000 0.656 53 P HA 0.299 nan 4.420 nan 0.000 0.267 53 P C 1.033 178.336 177.300 0.005 0.000 1.209 53 P CA 0.776 63.881 63.100 0.008 0.000 0.763 53 P CB 0.600 32.299 31.700 -0.001 0.000 0.816 54 G N 3.132 111.939 108.800 0.012 0.000 2.179 54 G HA2 -0.229 3.735 3.960 0.007 0.000 0.220 54 G HA3 -0.229 3.735 3.960 0.007 0.000 0.220 54 G C 0.121 175.025 174.900 0.008 0.000 0.990 54 G CA -0.344 44.761 45.100 0.008 0.000 0.646 54 G HN 0.595 nan 8.290 nan 0.000 0.517 55 I N 2.766 123.342 120.570 0.010 0.000 2.710 55 I HA 0.370 4.544 4.170 0.007 0.000 0.286 55 I C 1.266 177.389 176.117 0.010 0.000 1.181 55 I CA 0.464 61.770 61.300 0.010 0.000 1.430 55 I CB 0.711 38.719 38.000 0.013 0.000 1.367 55 I HN 0.465 nan 8.210 nan 0.000 0.577 56 S N 5.594 121.299 115.700 0.008 0.000 2.617 56 S HA 0.188 4.662 4.470 0.007 0.000 0.269 56 S C 0.989 175.594 174.600 0.008 0.000 1.292 56 S CA -0.925 57.279 58.200 0.007 0.000 1.010 56 S CB 1.812 65.015 63.200 0.005 0.000 0.944 56 S HN 0.520 nan 8.310 nan 0.000 0.536 57 V N 2.061 121.979 119.914 0.007 0.000 2.490 57 V HA -0.152 3.972 4.120 0.007 0.000 0.250 57 V C 2.919 179.017 176.094 0.007 0.000 1.061 57 V CA 2.191 64.496 62.300 0.007 0.000 1.064 57 V CB -1.791 30.036 31.823 0.006 0.000 0.670 57 V HN 1.021 nan 8.190 nan 0.000 0.461 58 A N -0.076 122.748 122.820 0.006 0.000 1.908 58 A HA -0.259 4.066 4.320 0.007 0.000 0.218 58 A C 2.035 179.622 177.584 0.005 0.000 1.181 58 A CA 2.112 54.152 52.037 0.005 0.000 0.627 58 A CB -0.501 18.502 19.000 0.004 0.000 0.818 58 A HN 0.557 nan 8.150 nan 0.000 0.445 59 D N -0.730 119.674 120.400 0.006 0.000 2.162 59 D HA -0.056 4.588 4.640 0.007 0.000 0.203 59 D C 1.864 178.169 176.300 0.008 0.000 0.967 59 D CA 0.936 54.940 54.000 0.006 0.000 0.840 59 D CB -0.259 40.545 40.800 0.006 0.000 0.972 59 D HN 0.347 nan 8.370 nan 0.000 0.482 60 L N 1.265 122.494 121.223 0.009 0.000 2.046 60 L HA -0.135 4.209 4.340 0.007 0.000 0.208 60 L C 2.144 179.020 176.870 0.010 0.000 1.077 60 L CA 1.750 56.596 54.840 0.011 0.000 0.747 60 L CB -1.012 41.054 42.059 0.012 0.000 0.896 60 L HN -0.085 nan 8.230 nan 0.000 0.432 61 T N -0.689 113.870 114.554 0.008 0.000 2.684 61 T HA -0.221 4.133 4.350 0.007 0.000 0.267 61 T C 2.026 176.730 174.700 0.007 0.000 1.036 61 T CA 1.897 64.001 62.100 0.007 0.000 1.148 61 T CB -0.271 68.600 68.868 0.006 0.000 0.863 61 T HN 0.260 nan 8.240 nan 0.000 0.436 62 K N 0.771 121.175 120.400 0.007 0.000 2.025 62 K HA 0.039 4.363 4.320 0.007 0.000 0.207 62 K C 2.390 178.995 176.600 0.007 0.000 1.049 62 K CA 1.181 57.472 56.287 0.006 0.000 0.933 62 K CB -0.426 32.078 32.500 0.006 0.000 0.714 62 K HN 0.308 nan 8.250 nan 0.000 0.438 63 R N 0.771 121.275 120.500 0.008 0.000 2.127 63 R HA 0.028 4.372 4.340 0.007 0.000 0.238 63 R C 1.902 178.208 176.300 0.010 0.000 1.134 63 R CA 1.459 57.564 56.100 0.009 0.000 0.975 63 R CB -0.495 29.811 30.300 0.011 0.000 0.865 63 R HN 0.330 nan 8.270 nan 0.000 0.447 64 L N 0.339 121.568 121.223 0.010 0.000 2.592 64 L HA 0.170 4.514 4.340 0.007 0.000 0.227 64 L C 0.069 176.944 176.870 0.008 0.000 1.127 64 L CA -0.301 54.545 54.840 0.010 0.000 0.884 64 L CB 0.117 42.181 42.059 0.009 0.000 1.065 64 L HN 0.121 nan 8.230 nan 0.000 0.457 65 I N 0.985 121.560 120.570 0.008 0.000 6.521 65 I HA -0.249 3.925 4.170 0.007 0.000 0.126 65 I C 0.046 176.167 176.117 0.007 0.000 1.822 65 I CA 0.955 62.260 61.300 0.007 0.000 2.063 65 I CB -2.476 35.529 38.000 0.008 0.000 3.493 65 I HN 0.285 nan 8.210 nan 0.000 0.177 66 I N -2.604 117.970 120.570 0.006 0.000 3.108 66 I HA 0.684 4.858 4.170 0.007 0.000 0.312 66 I C 0.684 176.804 176.117 0.005 0.000 1.095 66 I CA -0.831 60.472 61.300 0.005 0.000 1.000 66 I CB 2.086 40.089 38.000 0.005 0.000 1.229 66 I HN -0.046 nan 8.210 nan 0.000 0.454 67 T N 1.943 116.499 114.554 0.004 0.000 2.900 67 T HA 0.172 4.526 4.350 0.007 0.000 0.307 67 T C 1.251 175.953 174.700 0.003 0.000 1.065 67 T CA 0.305 62.407 62.100 0.003 0.000 1.105 67 T CB 1.233 70.103 68.868 0.003 0.000 0.979 67 T HN 0.918 nan 8.240 nan 0.000 0.544 68 G N 1.018 109.820 108.800 0.003 0.000 2.443 68 G HA2 -0.155 3.809 3.960 0.007 0.000 0.219 68 G HA3 -0.155 3.809 3.960 0.007 0.000 0.219 68 G C 1.732 176.634 174.900 0.003 0.000 1.131 68 G CA 0.424 45.526 45.100 0.003 0.000 0.775 68 G HN 0.634 nan 8.290 nan 0.000 0.547 69 S N 0.703 116.405 115.700 0.002 0.000 2.395 69 S HA -0.094 4.380 4.470 0.007 0.000 0.225 69 S C 2.776 177.377 174.600 0.002 0.000 1.027 69 S CA 1.415 59.616 58.200 0.002 0.000 0.965 69 S CB -0.165 63.036 63.200 0.002 0.000 0.812 69 S HN 0.633 nan 8.310 nan 0.000 0.482 70 S N 2.151 117.852 115.700 0.002 0.000 2.406 70 S HA 0.102 4.576 4.470 0.007 0.000 0.228 70 S C 2.011 176.613 174.600 0.002 0.000 1.020 70 S CA 0.776 58.977 58.200 0.002 0.000 0.965 70 S CB -0.465 62.736 63.200 0.002 0.000 0.798 70 S HN 0.458 nan 8.310 nan 0.000 0.488 71 A N 2.140 124.962 122.820 0.003 0.000 1.873 71 A HA 0.380 4.704 4.320 0.007 0.000 0.215 71 A C 2.535 180.122 177.584 0.004 0.000 1.186 71 A CA 1.602 53.641 52.037 0.004 0.000 0.616 71 A CB -1.447 17.556 19.000 0.005 0.000 0.823 71 A HN 0.834 nan 8.150 nan 0.000 0.442 72 A N -0.184 122.638 122.820 0.003 0.000 1.930 72 A HA 0.222 4.546 4.320 0.007 0.000 0.217 72 A C 2.485 180.071 177.584 0.002 0.000 1.175 72 A CA 1.910 53.949 52.037 0.003 0.000 0.627 72 A CB -0.955 18.047 19.000 0.003 0.000 0.815 72 A HN 0.987 nan 8.150 nan 0.000 0.443 73 A N 0.448 123.269 122.820 0.002 0.000 1.877 73 A HA -0.209 4.115 4.320 0.007 0.000 0.216 73 A C 1.894 179.479 177.584 0.001 0.000 1.186 73 A CA 2.026 54.063 52.037 0.001 0.000 0.620 73 A CB -0.708 18.292 19.000 0.000 0.000 0.822 73 A HN 0.541 nan 8.150 nan 0.000 0.443 74 N N -0.141 118.560 118.700 0.001 0.000 2.188 74 N HA -0.090 4.654 4.740 0.007 0.000 0.184 74 N C 1.501 177.012 175.510 0.002 0.000 1.018 74 N CA 1.345 54.395 53.050 0.001 0.000 0.858 74 N CB -0.434 38.054 38.487 0.001 0.000 0.989 74 N HN 0.235 nan 8.380 nan 0.000 0.426 75 V N 1.310 121.226 119.914 0.003 0.000 2.295 75 V HA -0.214 3.910 4.120 0.007 0.000 0.246 75 V C 1.483 177.578 176.094 0.003 0.000 1.049 75 V CA 1.689 63.991 62.300 0.004 0.000 1.024 75 V CB -0.484 31.342 31.823 0.006 0.000 0.648 75 V HN 0.263 nan 8.190 nan 0.000 0.447 76 D N 0.715 121.117 120.400 0.002 0.000 2.104 76 D HA -0.131 4.514 4.640 0.007 0.000 0.194 76 D C 2.214 178.514 176.300 0.001 0.000 0.994 76 D CA 1.698 55.699 54.000 0.002 0.000 0.830 76 D CB -0.762 40.039 40.800 0.001 0.000 0.959 76 D HN 0.462 nan 8.370 nan 0.000 0.452 77 G N 0.913 109.713 108.800 -0.000 0.000 2.446 77 G HA2 -0.218 3.746 3.960 0.007 0.000 0.217 77 G HA3 -0.218 3.746 3.960 0.007 0.000 0.217 77 G C 1.763 176.662 174.900 -0.002 0.000 1.168 77 G CA 0.423 45.522 45.100 -0.001 0.000 0.771 77 G HN 0.265 nan 8.290 nan 0.000 0.551 78 L N 0.026 121.248 121.223 -0.001 0.000 2.141 78 L HA 0.046 4.390 4.340 0.007 0.000 0.209 78 L C 2.804 179.674 176.870 -0.001 0.000 1.094 78 L CA 0.445 55.284 54.840 -0.002 0.000 0.763 78 L CB -0.317 41.741 42.059 -0.000 0.000 0.908 78 L HN 0.210 nan 8.230 nan 0.000 0.437 79 I N -0.755 119.816 120.570 0.001 0.000 2.315 79 I HA -0.233 3.941 4.170 0.007 0.000 0.248 79 I C 2.520 178.637 176.117 -0.000 0.000 1.117 79 I CA 0.948 62.248 61.300 0.001 0.000 1.404 79 I CB -0.129 37.873 38.000 0.003 0.000 1.071 79 I HN 0.175 nan 8.210 nan 0.000 0.419 80 S N 0.906 116.605 115.700 -0.001 0.000 2.383 80 S HA -0.062 4.413 4.470 0.007 0.000 0.227 80 S C 1.840 176.438 174.600 -0.002 0.000 1.026 80 S CA 1.090 59.289 58.200 -0.001 0.000 0.981 80 S CB -0.258 62.941 63.200 -0.002 0.000 0.818 80 S HN 0.374 nan 8.310 nan 0.000 0.472 81 L N 0.931 122.152 121.223 -0.004 0.000 2.610 81 L HA 0.157 4.501 4.340 0.007 0.000 0.232 81 L C 1.613 178.479 176.870 -0.006 0.000 1.149 81 L CA 0.370 55.207 54.840 -0.005 0.000 0.872 81 L CB -0.758 41.297 42.059 -0.007 0.000 0.992 81 L HN 0.513 nan 8.230 nan 0.000 0.447 82 G N 0.178 108.975 108.800 -0.004 0.000 2.147 82 G HA2 -0.278 3.686 3.960 0.007 0.000 0.244 82 G HA3 -0.278 3.686 3.960 0.007 0.000 0.244 82 G C 0.645 175.542 174.900 -0.006 0.000 1.005 82 G CA 0.337 45.435 45.100 -0.004 0.000 0.713 82 G HN 0.370 nan 8.290 nan 0.000 0.515 83 L N -1.372 119.847 121.223 -0.007 0.000 2.513 83 L HA 0.365 4.709 4.340 0.007 0.000 0.222 83 L C 0.687 177.555 176.870 -0.004 0.000 1.096 83 L CA 0.307 55.140 54.840 -0.011 0.000 0.857 83 L CB 0.447 42.496 42.059 -0.016 0.000 1.026 83 L HN 0.148 nan 8.230 nan 0.000 0.469 84 V N 0.475 120.391 119.914 0.002 0.000 2.841 84 V HA 0.461 4.585 4.120 0.007 0.000 0.310 84 V C -0.504 175.596 176.094 0.009 0.000 1.090 84 V CA -0.868 61.437 62.300 0.009 0.000 0.930 84 V CB 2.700 34.529 31.823 0.010 0.000 1.014 84 V HN -0.072 nan 8.190 nan 0.000 0.425 85 V N 1.309 121.231 119.914 0.013 0.000 2.864 85 V HA 0.701 4.825 4.120 0.007 0.000 0.314 85 V C -0.513 175.588 176.094 0.012 0.000 1.073 85 V CA -1.089 61.218 62.300 0.011 0.000 0.956 85 V CB 1.867 33.696 31.823 0.011 0.000 1.023 85 V HN 0.806 nan 8.190 nan 0.000 0.435 86 K N 2.651 123.056 120.400 0.009 0.000 2.218 86 K HA 0.550 4.874 4.320 0.007 0.000 0.276 86 K C 0.159 176.764 176.600 0.009 0.000 1.022 86 K CA -0.353 55.939 56.287 0.009 0.000 0.946 86 K CB 1.707 34.211 32.500 0.007 0.000 1.000 86 K HN 0.673 nan 8.250 nan 0.000 0.468 87 L N 1.713 122.941 121.223 0.008 0.000 2.638 87 L HA 0.072 4.417 4.340 0.007 0.000 0.232 87 L C 0.047 176.921 176.870 0.006 0.000 1.099 87 L CA -0.099 54.746 54.840 0.008 0.000 0.883 87 L CB -0.073 41.991 42.059 0.008 0.000 1.136 87 L HN 0.588 nan 8.230 nan 0.000 0.492 98 L N 2.079 123.305 121.223 0.005 0.000 2.628 98 L HA 0.299 4.643 4.340 0.007 0.000 0.274 98 L C 0.155 177.029 176.870 0.007 0.000 1.209 98 L CA 0.936 55.780 54.840 0.005 0.000 0.930 98 L CB -0.136 41.926 42.059 0.005 0.000 1.183 98 L HN 0.466 nan 8.230 nan 0.000 0.492 99 T N 4.110 118.668 114.554 0.007 0.000 2.859 99 T HA 0.760 5.114 4.350 0.007 0.000 0.281 99 T C -0.303 174.403 174.700 0.011 0.000 1.005 99 T CA -0.909 61.196 62.100 0.008 0.000 1.025 99 T CB 1.340 70.213 68.868 0.007 0.000 0.977 99 T HN 0.467 nan 8.240 nan 0.000 0.458 100 L N 1.727 122.959 121.223 0.014 0.000 2.371 100 L HA 0.782 5.126 4.340 0.007 0.000 0.262 100 L C -0.457 176.428 176.870 0.024 0.000 1.006 100 L CA -1.177 53.674 54.840 0.018 0.000 0.818 100 L CB 2.419 44.489 42.059 0.018 0.000 1.354 100 L HN 0.909 nan 8.230 nan 0.000 0.415 101 K N 1.400 121.817 120.400 0.029 0.000 2.536 101 K HA 0.643 4.967 4.320 0.007 0.000 0.269 101 K C -1.582 175.046 176.600 0.047 0.000 0.965 101 K CA -0.945 55.368 56.287 0.043 0.000 0.860 101 K CB 1.954 34.477 32.500 0.038 0.000 1.423 101 K HN 0.431 nan 8.250 nan 0.000 0.438 102 L N 2.334 123.601 121.223 0.072 0.000 2.452 102 L HA 0.192 4.536 4.340 0.007 0.000 0.267 102 L C 0.744 177.639 176.870 0.043 0.000 1.188 102 L CA -0.418 54.456 54.840 0.056 0.000 0.821 102 L CB 1.308 43.412 42.059 0.075 0.000 1.102 102 L HN 0.969 nan 8.230 nan 0.000 0.470 103 S N 1.098 116.809 115.700 0.019 0.000 2.686 103 S HA 0.344 4.819 4.470 0.007 0.000 0.270 103 S C 1.086 175.690 174.600 0.007 0.000 1.194 103 S CA -0.093 58.115 58.200 0.013 0.000 0.990 103 S CB 1.393 64.595 63.200 0.003 0.000 1.029 103 S HN 0.624 nan 8.310 nan 0.000 0.560 104 K N 0.663 121.067 120.400 0.006 0.000 2.063 104 K HA -0.102 4.222 4.320 0.007 0.000 0.208 104 K C 2.083 178.669 176.600 -0.023 0.000 1.048 104 K CA 2.056 58.343 56.287 -0.001 0.000 0.928 104 K CB -1.350 31.151 32.500 0.002 0.000 0.713 104 K HN 0.754 nan 8.250 nan 0.000 0.442 105 K N -0.273 120.114 120.400 -0.022 0.000 2.063 105 K HA -0.095 4.229 4.320 0.007 0.000 0.208 105 K C 2.433 179.004 176.600 -0.050 0.000 1.048 105 K CA 1.463 57.732 56.287 -0.031 0.000 0.928 105 K CB -0.640 31.847 32.500 -0.021 0.000 0.713 105 K HN 0.389 nan 8.250 nan 0.000 0.442 106 G N 0.810 109.581 108.800 -0.049 0.000 2.408 106 G HA2 -0.234 3.730 3.960 0.007 0.000 0.217 106 G HA3 -0.234 3.730 3.960 0.007 0.000 0.217 106 G C 1.117 175.925 174.900 -0.154 0.000 1.150 106 G CA 0.723 45.779 45.100 -0.074 0.000 0.776 106 G HN 0.429 nan 8.290 nan 0.000 0.542 107 E N 0.468 120.572 120.200 -0.159 0.000 2.051 107 E HA -0.045 4.309 4.350 0.007 0.000 0.192 107 E C 2.552 178.980 176.600 -0.287 0.000 0.991 107 E CA 1.136 57.344 56.400 -0.320 0.000 0.799 107 E CB -0.337 29.293 29.700 -0.116 0.000 0.748 107 E HN 0.527 nan 8.360 nan 0.000 0.449 108 D N 1.370 121.683 120.400 -0.144 0.000 2.104 108 D HA -0.137 4.507 4.640 0.007 0.000 0.194 108 D C 1.993 178.226 176.300 -0.111 0.000 0.994 108 D CA 1.340 55.278 54.000 -0.103 0.000 0.830 108 D CB -0.802 39.961 40.800 -0.061 0.000 0.959 108 D HN 0.026 nan 8.370 nan 0.000 0.452 109 L N 0.127 121.285 121.223 -0.108 0.000 2.141 109 L HA -0.064 4.280 4.340 0.007 0.000 0.209 109 L C 2.939 179.741 176.870 -0.112 0.000 1.094 109 L CA 1.311 56.099 54.840 -0.086 0.000 0.763 109 L CB -0.249 41.772 42.059 -0.063 0.000 0.908 109 L HN 0.331 nan 8.230 nan 0.000 0.437 110 S N 0.221 115.800 115.700 -0.202 0.000 2.356 110 S HA -0.200 4.274 4.470 0.007 0.000 0.223 110 S C 1.991 176.488 174.600 -0.171 0.000 1.032 110 S CA 1.388 59.445 58.200 -0.238 0.000 1.005 110 S CB 0.001 62.891 63.200 -0.517 0.000 0.867 110 S HN 0.340 nan 8.310 nan 0.000 0.449 111 K N 0.352 120.637 120.400 -0.192 0.000 2.147 111 K HA -0.019 4.305 4.320 0.007 0.000 0.205 111 K C 2.440 179.014 176.600 -0.044 0.000 1.049 111 K CA 1.224 57.462 56.287 -0.082 0.000 0.936 111 K CB -0.146 32.312 32.500 -0.070 0.000 0.722 111 K HN 0.340 nan 8.250 nan 0.000 0.446 112 R N 0.452 120.923 120.500 -0.049 0.000 2.148 112 R HA -0.052 4.292 4.340 0.007 0.000 0.223 112 R C 2.563 178.870 176.300 0.011 0.000 1.088 112 R CA 1.384 57.471 56.100 -0.021 0.000 0.985 112 R CB -0.150 30.140 30.300 -0.018 0.000 0.880 112 R HN 0.249 nan 8.270 nan 0.000 0.451 113 S N 0.364 116.065 115.700 0.001 0.000 2.368 113 S HA -0.150 4.324 4.470 0.007 0.000 0.224 113 S C 2.146 176.773 174.600 0.045 0.000 1.029 113 S CA 1.601 59.815 58.200 0.023 0.000 0.988 113 S CB -0.539 62.662 63.200 0.003 0.000 0.838 113 S HN 0.412 nan 8.310 nan 0.000 0.462 114 T N 0.304 114.881 114.554 0.038 0.000 2.851 114 T HA 0.335 4.689 4.350 0.007 0.000 0.262 114 T C 1.246 175.997 174.700 0.085 0.000 1.043 114 T CA 0.580 62.717 62.100 0.061 0.000 1.140 114 T CB -0.726 68.180 68.868 0.062 0.000 0.872 114 T HN 0.560 nan 8.240 nan 0.000 0.446 115 A N 2.702 125.554 122.820 0.054 0.000 3.063 115 A HA 0.354 4.678 4.320 0.007 0.000 0.263 115 A C 0.472 178.086 177.584 0.051 0.000 1.736 115 A CA -0.609 51.449 52.037 0.035 0.000 1.408 115 A CB -1.158 17.796 19.000 -0.076 0.000 1.108 115 A HN 0.390 nan 8.150 nan 0.000 0.621 116 N N 1.924 120.727 118.700 0.171 0.000 2.399 116 N HA 0.154 4.898 4.740 0.007 0.000 0.284 116 N C 1.189 176.837 175.510 0.231 0.000 1.283 116 N CA 0.518 53.688 53.050 0.200 0.000 0.972 116 N CB 0.583 39.189 38.487 0.198 0.000 1.328 116 N HN 0.479 nan 8.380 nan 0.000 0.486 117 A N 4.582 127.453 122.820 0.085 0.000 2.024 117 A HA -0.070 4.254 4.320 0.007 0.000 0.220 117 A C 0.755 178.278 177.584 -0.102 0.000 1.164 117 A CA 0.803 52.792 52.037 -0.080 0.000 0.643 117 A CB -0.426 18.431 19.000 -0.238 0.000 0.806 117 A HN 0.601 nan 8.150 nan 0.000 0.451 121 K N 1.663 122.026 120.400 -0.061 0.000 2.152 121 K HA 0.380 4.704 4.320 0.007 0.000 0.206 121 K C 1.177 177.685 176.600 -0.153 0.000 1.048 121 K CA 1.300 57.523 56.287 -0.106 0.000 0.933 121 K CB -1.178 31.253 32.500 -0.114 0.000 0.721 121 K HN 0.465 nan 8.250 nan 0.000 0.447 126 V N 1.677 121.631 119.914 0.068 0.000 2.343 126 V HA -0.213 3.911 4.120 0.007 0.000 0.247 126 V C 1.848 178.112 176.094 0.284 0.000 1.051 126 V CA 1.935 64.328 62.300 0.155 0.000 1.036 126 V CB -0.488 31.438 31.823 0.172 0.000 0.654 126 V HN 0.166 nan 8.190 nan 0.000 0.451 127 F N 0.682 120.622 119.950 -0.017 0.000 2.365 127 F HA -0.065 4.466 4.527 0.007 0.000 0.300 127 F C 2.358 178.154 175.800 -0.006 0.000 1.090 127 F CA 0.776 58.769 58.000 -0.012 0.000 1.408 127 F CB -0.772 38.219 39.000 -0.015 0.000 1.060 127 F HN 0.311 nan 8.300 nan 0.000 0.534 128 E N -0.356 119.948 120.200 0.174 0.000 2.204 128 E HA -0.150 4.204 4.350 0.007 0.000 0.194 128 E C 1.154 177.789 176.600 0.058 0.000 0.989 128 E CA 0.796 57.251 56.400 0.091 0.000 0.824 128 E CB -0.268 29.472 29.700 0.066 0.000 0.756 128 E HN 0.502 nan 8.360 nan 0.000 0.477 129 N N 0.322 119.059 118.700 0.063 0.000 2.276 129 N HA 0.123 4.867 4.740 0.007 0.000 0.212 129 N C -0.421 175.094 175.510 0.008 0.000 1.127 129 N CA 0.099 53.170 53.050 0.034 0.000 0.834 129 N CB 0.664 39.175 38.487 0.040 0.000 1.014 129 N HN 0.024 nan 8.380 nan 0.000 0.491 130 L N 0.244 121.457 121.223 -0.017 0.000 2.354 130 L HA 0.348 4.692 4.340 0.007 0.000 0.264 130 L C 0.658 177.476 176.870 -0.087 0.000 1.008 130 L CA -0.866 53.928 54.840 -0.077 0.000 0.819 130 L CB 2.002 43.956 42.059 -0.174 0.000 1.339 130 L HN -0.024 nan 8.230 nan 0.000 0.420 131 T N -2.538 111.964 114.554 -0.086 0.000 2.849 131 T HA 0.310 4.664 4.350 0.007 0.000 0.284 131 T C 1.107 175.744 174.700 -0.105 0.000 1.004 131 T CA 0.190 62.247 62.100 -0.073 0.000 1.021 131 T CB 1.476 70.312 68.868 -0.053 0.000 1.013 131 T HN 0.755 nan 8.240 nan 0.000 0.527 132 E N 1.377 121.531 120.200 -0.077 0.000 2.077 132 E HA -0.188 4.167 4.350 0.007 0.000 0.193 132 E C 1.996 178.544 176.600 -0.086 0.000 0.989 132 E CA 1.647 57.998 56.400 -0.082 0.000 0.800 132 E CB -1.136 28.537 29.700 -0.045 0.000 0.746 132 E HN 0.745 nan 8.360 nan 0.000 0.452 133 N N 0.292 118.953 118.700 -0.066 0.000 2.223 133 N HA -0.102 4.642 4.740 0.007 0.000 0.185 133 N C 1.821 177.287 175.510 -0.074 0.000 1.016 133 N CA 1.369 54.385 53.050 -0.057 0.000 0.863 133 N CB -0.145 38.317 38.487 -0.041 0.000 0.983 133 N HN 0.680 nan 8.380 nan 0.000 0.429 134 E N 0.377 120.520 120.200 -0.095 0.000 2.072 134 E HA -0.033 4.321 4.350 0.007 0.000 0.191 134 E C 1.965 178.471 176.600 -0.157 0.000 0.985 134 E CA 0.581 56.916 56.400 -0.109 0.000 0.801 134 E CB -0.040 29.593 29.700 -0.113 0.000 0.750 134 E HN 0.318 nan 8.360 nan 0.000 0.452 135 I N 1.316 121.739 120.570 -0.245 0.000 2.226 135 I HA -0.282 3.892 4.170 0.007 0.000 0.245 135 I C 2.188 178.201 176.117 -0.172 0.000 1.100 135 I CA 1.318 62.405 61.300 -0.356 0.000 1.374 135 I CB -0.233 37.454 38.000 -0.522 0.000 1.057 135 I HN 0.100 nan 8.210 nan 0.000 0.413 136 E N 0.346 120.479 120.200 -0.111 0.000 2.110 136 E HA -0.214 4.141 4.350 0.007 0.000 0.193 136 E C 2.121 178.698 176.600 -0.038 0.000 0.988 136 E CA 0.985 57.353 56.400 -0.054 0.000 0.804 136 E CB 0.016 29.692 29.700 -0.040 0.000 0.745 136 E HN 0.411 nan 8.360 nan 0.000 0.458 137 E N 0.519 120.692 120.200 -0.046 0.000 2.112 137 E HA -0.117 4.237 4.350 0.007 0.000 0.190 137 E C 2.166 178.757 176.600 -0.017 0.000 0.979 137 E CA 0.302 56.686 56.400 -0.027 0.000 0.814 137 E CB -0.215 29.467 29.700 -0.029 0.000 0.762 137 E HN 0.143 nan 8.360 nan 0.000 0.460 138 L N 1.327 122.531 121.223 -0.032 0.000 2.012 138 L HA -0.164 4.180 4.340 0.007 0.000 0.210 138 L C 2.208 179.094 176.870 0.027 0.000 1.073 138 L CA 1.543 56.380 54.840 -0.005 0.000 0.748 138 L CB -0.496 41.546 42.059 -0.029 0.000 0.891 138 L HN 0.049 nan 8.230 nan 0.000 0.431 139 I N -1.038 119.542 120.570 0.018 0.000 2.226 139 I HA -0.280 3.894 4.170 0.007 0.000 0.245 139 I C 2.732 178.869 176.117 0.033 0.000 1.100 139 I CA 1.312 62.635 61.300 0.039 0.000 1.374 139 I CB -0.367 37.657 38.000 0.040 0.000 1.057 139 I HN 0.302 nan 8.210 nan 0.000 0.413 140 R N 1.092 121.604 120.500 0.019 0.000 2.075 140 R HA -0.104 4.240 4.340 0.007 0.000 0.232 140 R C 2.320 178.635 176.300 0.026 0.000 1.126 140 R CA 1.218 57.329 56.100 0.019 0.000 0.963 140 R CB -0.033 30.273 30.300 0.009 0.000 0.858 140 R HN 0.319 nan 8.270 nan 0.000 0.435 141 L N 0.558 121.798 121.223 0.029 0.000 2.072 141 L HA -0.121 4.223 4.340 0.007 0.000 0.205 141 L C 1.996 178.906 176.870 0.067 0.000 1.079 141 L CA 0.851 55.715 54.840 0.040 0.000 0.752 141 L CB -0.503 41.576 42.059 0.032 0.000 0.906 141 L HN 0.230 nan 8.230 nan 0.000 0.436 142 N N 0.432 119.183 118.700 0.085 0.000 2.244 142 N HA -0.193 4.551 4.740 0.007 0.000 0.183 142 N C 1.778 177.328 175.510 0.066 0.000 1.016 142 N CA 1.131 54.251 53.050 0.117 0.000 0.866 142 N CB -0.047 38.522 38.487 0.138 0.000 0.980 142 N HN 0.295 nan 8.380 nan 0.000 0.430 143 K N 1.314 121.743 120.400 0.047 0.000 2.211 143 K HA -0.048 4.276 4.320 0.007 0.000 0.203 143 K C 1.917 178.533 176.600 0.027 0.000 1.050 143 K CA 0.918 57.223 56.287 0.030 0.000 0.945 143 K CB 0.156 32.672 32.500 0.027 0.000 0.732 143 K HN 0.009 nan 8.250 nan 0.000 0.451 144 K N 0.014 120.434 120.400 0.034 0.000 2.116 144 K HA -0.051 4.273 4.320 0.007 0.000 0.203 144 K C 1.730 178.351 176.600 0.035 0.000 1.052 144 K CA 0.771 57.076 56.287 0.030 0.000 0.952 144 K CB 0.235 32.752 32.500 0.030 0.000 0.729 144 K HN -0.049 nan 8.250 nan 0.000 0.446 145 V N 1.757 121.702 119.914 0.052 0.000 2.261 145 V HA -0.244 3.881 4.120 0.007 0.000 0.246 145 V C 2.354 178.464 176.094 0.027 0.000 1.047 145 V CA 2.172 64.507 62.300 0.060 0.000 1.015 145 V CB -0.488 31.406 31.823 0.117 0.000 0.642 145 V HN 0.489 nan 8.190 nan 0.000 0.446 146 E N 0.647 120.853 120.200 0.010 0.000 2.049 146 E HA -0.306 4.048 4.350 0.007 0.000 0.198 146 E C 2.285 178.884 176.600 -0.001 0.000 1.007 146 E CA 2.543 58.936 56.400 -0.011 0.000 0.809 146 E CB -0.262 29.428 29.700 -0.016 0.000 0.749 146 E HN 0.782 nan 8.360 nan 0.000 0.450 147 T N -0.370 114.188 114.554 0.007 0.000 2.746 147 T HA -0.150 4.204 4.350 0.007 0.000 0.267 147 T C 2.137 176.843 174.700 0.009 0.000 1.039 147 T CA 1.339 63.444 62.100 0.008 0.000 1.142 147 T CB -0.503 68.372 68.868 0.010 0.000 0.866 147 T HN 0.162 nan 8.240 nan 0.000 0.444 148 L N 0.151 121.383 121.223 0.014 0.000 2.093 148 L HA 0.089 4.434 4.340 0.007 0.000 0.208 148 L C 2.784 179.663 176.870 0.013 0.000 1.085 148 L CA 0.992 55.841 54.840 0.016 0.000 0.755 148 L CB -0.536 41.536 42.059 0.022 0.000 0.904 148 L HN 0.243 nan 8.230 nan 0.000 0.435 149 L N -0.400 120.830 121.223 0.012 0.000 2.131 149 L HA -0.207 4.137 4.340 0.007 0.000 0.210 149 L C 2.291 179.163 176.870 0.003 0.000 1.092 149 L CA 1.245 56.089 54.840 0.008 0.000 0.759 149 L CB -0.361 41.698 42.059 0.001 0.000 0.903 149 L HN 0.185 nan 8.230 nan 0.000 0.435 150 K N -0.194 120.207 120.400 0.001 0.000 2.555 150 K HA -0.014 4.310 4.320 0.007 0.000 0.193 150 K C 0.343 176.945 176.600 0.003 0.000 1.032 150 K CA 0.542 56.829 56.287 0.001 0.000 1.004 150 K CB 0.155 32.654 32.500 -0.001 0.000 0.804 150 K HN 0.309 nan 8.250 nan 0.000 0.496 151 K N 0.000 120.403 120.400 0.005 0.000 2.780 151 K HA 0.000 4.324 4.320 0.007 0.000 0.191 151 K CA 0.000 56.290 56.287 0.006 0.000 0.838 151 K CB 0.000 32.504 32.500 0.007 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543