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 3hjp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVEIGEKAPE IELVDTDLKK VKIPSDFKGK VVVLAFYPAA FTSVSTKEMS DATA SEQUENCE TFRDSMAKFN EVNAVVIGIS VDPPFSNKAF KEQNKINFTI VSDFNREAVK DATA SEQUENCE AYGVAGELPI LKGYVLAKRS VFVIDKNGIV RYKWVSEDPT KEPNYDEIKD DATA SEQUENCE VVTKLSLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.261 176.300 -0.065 0.000 1.140 1 M CA 0.000 55.263 55.300 -0.062 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 2 V N 1.959 121.807 119.914 -0.110 0.000 3.178 2 V HA 0.425 4.546 4.120 0.003 0.000 0.306 2 V C -0.265 175.836 176.094 0.012 0.000 1.107 2 V CA 0.979 63.212 62.300 -0.112 0.000 1.195 2 V CB 1.267 32.924 31.823 -0.276 0.000 0.993 2 V HN 0.968 nan 8.190 nan 0.000 0.493 3 E N 2.606 122.814 120.200 0.014 0.000 2.433 3 E HA 0.481 4.832 4.350 0.003 0.000 0.278 3 E C -1.138 175.494 176.600 0.053 0.000 0.976 3 E CA -1.115 55.312 56.400 0.044 0.000 0.793 3 E CB 1.600 31.308 29.700 0.012 0.000 1.311 3 E HN 0.706 nan 8.360 nan 0.000 0.460 4 I N 1.885 122.490 120.570 0.059 0.000 2.826 4 I HA -0.005 4.167 4.170 0.003 0.000 0.295 4 I C 1.487 177.631 176.117 0.045 0.000 1.213 4 I CA 1.821 63.161 61.300 0.066 0.000 1.436 4 I CB -0.594 37.441 38.000 0.058 0.000 1.348 4 I HN 0.974 nan 8.210 nan 0.000 0.570 5 G N 5.339 114.169 108.800 0.050 0.000 2.279 5 G HA2 -0.197 3.764 3.960 0.003 0.000 0.223 5 G HA3 -0.197 3.764 3.960 0.003 0.000 0.223 5 G C 0.339 175.250 174.900 0.019 0.000 1.015 5 G CA -0.247 44.873 45.100 0.033 0.000 0.621 5 G HN 0.577 nan 8.290 nan 0.000 0.506 6 E N 1.064 121.269 120.200 0.008 0.000 2.369 6 E HA 0.433 4.785 4.350 0.003 0.000 0.255 6 E C 0.142 176.730 176.600 -0.020 0.000 1.172 6 E CA -0.303 56.086 56.400 -0.018 0.000 0.932 6 E CB 0.482 30.155 29.700 -0.046 0.000 1.040 6 E HN 0.227 nan 8.360 nan 0.000 0.454 7 K N 0.819 121.196 120.400 -0.038 0.000 2.234 7 K HA 0.275 4.596 4.320 0.003 0.000 0.282 7 K C -0.565 175.989 176.600 -0.077 0.000 1.039 7 K CA -0.403 55.864 56.287 -0.033 0.000 0.928 7 K CB 1.325 33.808 32.500 -0.028 0.000 1.039 7 K HN 0.478 nan 8.250 nan 0.000 0.470 8 A N 5.674 128.465 122.820 -0.048 0.000 2.526 8 A HA 0.124 4.446 4.320 0.003 0.000 0.267 8 A C -2.084 175.428 177.584 -0.119 0.000 1.095 8 A CA -0.918 51.068 52.037 -0.085 0.000 0.775 8 A CB -0.743 18.300 19.000 0.072 0.000 1.036 8 A HN 0.401 nan 8.150 nan 0.000 0.510 9 P HA 0.006 nan 4.420 nan 0.000 0.259 9 P C -0.037 177.261 177.300 -0.003 0.000 1.163 9 P CA 0.496 63.457 63.100 -0.232 0.000 0.760 9 P CB 0.412 31.829 31.700 -0.472 0.000 0.762 10 E N 4.311 124.516 120.200 0.008 0.000 2.324 10 E HA 0.276 4.628 4.350 0.003 0.000 0.271 10 E C -0.240 176.400 176.600 0.067 0.000 1.028 10 E CA -0.069 56.362 56.400 0.051 0.000 0.890 10 E CB -0.189 29.525 29.700 0.023 0.000 1.004 10 E HN 0.341 nan 8.360 nan 0.000 0.431 11 I N 0.320 120.942 120.570 0.087 0.000 2.865 11 I HA 0.601 4.772 4.170 0.003 0.000 0.302 11 I C -0.854 175.281 176.117 0.031 0.000 1.140 11 I CA -1.034 60.301 61.300 0.059 0.000 1.021 11 I CB 2.310 40.360 38.000 0.083 0.000 1.233 11 I HN 0.483 nan 8.210 nan 0.000 0.427 12 E N 5.736 125.935 120.200 -0.001 0.000 2.279 12 E HA 0.638 4.990 4.350 0.003 0.000 0.252 12 E C -2.019 174.557 176.600 -0.040 0.000 0.894 12 E CA -0.569 55.828 56.400 -0.006 0.000 0.785 12 E CB 1.636 31.334 29.700 -0.003 0.000 1.237 12 E HN 0.712 nan 8.360 nan 0.000 0.418 13 L N 3.497 124.699 121.223 -0.035 0.000 2.354 13 L HA 0.596 4.938 4.340 0.003 0.000 0.264 13 L C -0.091 176.775 176.870 -0.007 0.000 1.008 13 L CA -1.503 53.301 54.840 -0.060 0.000 0.819 13 L CB 1.862 43.869 42.059 -0.088 0.000 1.339 13 L HN 0.374 nan 8.230 nan 0.000 0.420 14 V N -1.865 118.064 119.914 0.025 0.000 2.607 14 V HA 0.454 4.576 4.120 0.003 0.000 0.289 14 V C -0.446 175.663 176.094 0.026 0.000 1.053 14 V CA -0.626 61.700 62.300 0.042 0.000 0.996 14 V CB 1.243 33.109 31.823 0.072 0.000 0.995 14 V HN 0.826 nan 8.190 nan 0.000 0.476 15 D N 2.156 122.567 120.400 0.018 0.000 2.423 15 D HA 0.204 4.846 4.640 0.003 0.000 0.255 15 D C 1.422 177.718 176.300 -0.006 0.000 1.174 15 D CA 0.200 54.208 54.000 0.014 0.000 1.008 15 D CB 0.671 41.485 40.800 0.024 0.000 1.101 15 D HN 0.776 nan 8.370 nan 0.000 0.516 16 T N -3.104 111.448 114.554 -0.002 0.000 2.822 16 T HA -0.216 4.136 4.350 0.003 0.000 0.270 16 T C 0.796 175.487 174.700 -0.015 0.000 1.064 16 T CA 1.336 63.429 62.100 -0.011 0.000 1.131 16 T CB -0.354 68.517 68.868 0.005 0.000 0.858 16 T HN 0.405 nan 8.240 nan 0.000 0.483 17 D N 0.457 120.855 120.400 -0.004 0.000 2.339 17 D HA 0.236 4.877 4.640 0.003 0.000 0.217 17 D C 0.704 177.006 176.300 0.004 0.000 1.050 17 D CA 0.001 54.005 54.000 0.007 0.000 0.856 17 D CB 0.446 41.253 40.800 0.011 0.000 0.922 17 D HN 0.200 nan 8.370 nan 0.000 0.518 18 L N -0.344 120.870 121.223 -0.015 0.000 4.800 18 L HA -0.236 4.106 4.340 0.003 0.000 0.412 18 L C 0.049 176.927 176.870 0.013 0.000 1.063 18 L CA 0.917 55.750 54.840 -0.011 0.000 1.114 18 L CB -1.555 40.505 42.059 0.002 0.000 2.089 18 L HN -0.005 nan 8.230 nan 0.000 0.686 19 K N 0.771 121.180 120.400 0.014 0.000 2.234 19 K HA 0.378 4.700 4.320 0.003 0.000 0.282 19 K C 0.454 177.067 176.600 0.022 0.000 1.039 19 K CA -0.680 55.618 56.287 0.018 0.000 0.928 19 K CB 0.984 33.493 32.500 0.015 0.000 1.039 19 K HN 0.045 nan 8.250 nan 0.000 0.470 20 K N 1.589 122.002 120.400 0.021 0.000 2.382 20 K HA 0.163 4.484 4.320 0.003 0.000 0.275 20 K C -0.439 176.174 176.600 0.022 0.000 1.009 20 K CA -0.193 56.107 56.287 0.021 0.000 0.970 20 K CB 0.799 33.309 32.500 0.016 0.000 0.934 20 K HN 0.212 nan 8.250 nan 0.000 0.479 21 V N 3.413 123.348 119.914 0.036 0.000 2.588 21 V HA 0.283 4.405 4.120 0.003 0.000 0.304 21 V C -0.697 175.444 176.094 0.078 0.000 1.042 21 V CA -0.975 61.368 62.300 0.072 0.000 0.877 21 V CB 1.864 33.761 31.823 0.123 0.000 0.996 21 V HN 0.678 nan 8.190 nan 0.000 0.425 22 K N 5.224 125.676 120.400 0.088 0.000 2.292 22 K HA 0.776 5.098 4.320 0.003 0.000 0.257 22 K C -1.339 175.381 176.600 0.201 0.000 0.940 22 K CA -0.481 55.860 56.287 0.090 0.000 0.811 22 K CB 2.384 34.899 32.500 0.026 0.000 1.120 22 K HN 0.511 nan 8.250 nan 0.000 0.428 23 I N 4.165 124.837 120.570 0.170 0.000 2.498 23 I HA 0.271 4.443 4.170 0.003 0.000 0.290 23 I C -1.947 174.258 176.117 0.147 0.000 1.032 23 I CA -2.027 59.394 61.300 0.203 0.000 1.073 23 I CB 2.701 40.748 38.000 0.079 0.000 1.251 23 I HN 0.471 nan 8.210 nan 0.000 0.426 24 P HA 0.068 nan 4.420 nan 0.000 0.263 24 P C 0.911 178.326 177.300 0.192 0.000 1.448 24 P CA 0.021 63.242 63.100 0.201 0.000 0.983 24 P CB 0.444 32.227 31.700 0.138 0.000 1.481 25 S N 0.576 116.347 115.700 0.120 0.000 2.343 25 S HA -0.188 4.284 4.470 0.003 0.000 0.219 25 S C 1.483 176.073 174.600 -0.017 0.000 1.033 25 S CA 1.527 59.755 58.200 0.047 0.000 1.014 25 S CB -1.529 61.680 63.200 0.016 0.000 0.915 25 S HN -0.020 nan 8.310 nan 0.000 0.435 26 D N 1.021 121.360 120.400 -0.103 0.000 2.354 26 D HA 0.000 4.642 4.640 0.003 0.000 0.216 26 D C 0.151 175.991 176.300 -0.766 0.000 0.970 26 D CA 0.820 54.550 54.000 -0.450 0.000 0.905 26 D CB -0.348 40.060 40.800 -0.653 0.000 0.903 26 D HN 0.594 nan 8.370 nan 0.000 0.508 27 F N 0.038 119.986 119.950 -0.003 0.000 2.805 27 F HA 0.249 4.778 4.527 0.004 0.000 0.317 27 F C 0.506 176.308 175.800 0.004 0.000 1.146 27 F CA -0.749 57.250 58.000 -0.002 0.000 1.265 27 F CB 0.101 39.096 39.000 -0.009 0.000 0.992 27 F HN -0.444 nan 8.300 nan 0.000 0.511 28 K N 0.816 121.264 120.400 0.080 0.000 2.472 28 K HA 0.333 4.655 4.320 0.003 0.000 0.280 28 K C 1.163 177.798 176.600 0.059 0.000 1.028 28 K CA 1.083 57.408 56.287 0.064 0.000 1.045 28 K CB 0.378 32.894 32.500 0.025 0.000 0.902 28 K HN 0.530 nan 8.250 nan 0.000 0.478 29 G N 3.052 111.891 108.800 0.064 0.000 2.475 29 G HA2 -0.254 3.708 3.960 0.003 0.000 0.209 29 G HA3 -0.254 3.708 3.960 0.003 0.000 0.209 29 G C -0.261 174.680 174.900 0.068 0.000 1.127 29 G CA -0.388 44.745 45.100 0.055 0.000 0.681 29 G HN 0.528 nan 8.290 nan 0.000 0.517 30 K N 0.655 121.112 120.400 0.096 0.000 2.087 30 K HA 0.670 4.991 4.320 0.003 0.000 0.255 30 K C -0.115 176.537 176.600 0.086 0.000 0.988 30 K CA -0.636 55.710 56.287 0.098 0.000 0.915 30 K CB 2.469 35.050 32.500 0.136 0.000 1.043 30 K HN 0.090 nan 8.250 nan 0.000 0.457 31 V N 1.956 121.906 119.914 0.061 0.000 2.498 31 V HA 0.181 4.302 4.120 0.003 0.000 0.279 31 V C -0.283 175.801 176.094 -0.016 0.000 1.048 31 V CA -0.628 61.695 62.300 0.037 0.000 0.967 31 V CB 1.380 33.230 31.823 0.045 0.000 0.988 31 V HN 0.480 nan 8.190 nan 0.000 0.473 32 V N 6.123 126.002 119.914 -0.059 0.000 2.628 32 V HA 0.592 4.714 4.120 0.003 0.000 0.306 32 V C -0.556 175.426 176.094 -0.186 0.000 1.045 32 V CA -0.350 61.835 62.300 -0.193 0.000 0.905 32 V CB 2.352 33.992 31.823 -0.305 0.000 0.997 32 V HN 0.607 nan 8.190 nan 0.000 0.436 33 V N 7.651 127.374 119.914 -0.317 0.000 2.334 33 V HA 0.405 4.527 4.120 0.003 0.000 0.281 33 V C -0.375 175.490 176.094 -0.382 0.000 1.016 33 V CA -0.628 61.478 62.300 -0.323 0.000 0.832 33 V CB 1.282 32.801 31.823 -0.506 0.000 0.999 33 V HN 0.632 nan 8.190 nan 0.000 0.439 34 L N 4.966 126.067 121.223 -0.203 0.000 2.278 34 L HA 0.603 4.945 4.340 0.003 0.000 0.287 34 L C 0.617 177.377 176.870 -0.182 0.000 1.072 34 L CA 0.045 54.731 54.840 -0.257 0.000 0.819 34 L CB 1.071 43.046 42.059 -0.140 0.000 1.176 34 L HN 0.732 nan 8.230 nan 0.000 0.435 35 A N 5.498 128.128 122.820 -0.316 0.000 2.394 35 A HA 0.560 4.881 4.320 0.003 0.000 0.333 35 A C -0.698 176.897 177.584 0.019 0.000 1.397 35 A CA -0.431 51.537 52.037 -0.114 0.000 0.884 35 A CB -0.382 18.443 19.000 -0.291 0.000 1.147 35 A HN 0.446 nan 8.150 nan 0.000 0.505 36 F N 2.339 122.379 119.950 0.149 0.000 2.427 36 F HA 0.467 4.996 4.527 0.003 0.000 0.352 36 F C 0.314 176.253 175.800 0.231 0.000 1.100 36 F CA 0.347 58.416 58.000 0.116 0.000 1.191 36 F CB 0.747 39.798 39.000 0.086 0.000 1.128 36 F HN 0.618 nan 8.300 nan 0.000 0.533 37 Y N 2.588 123.051 120.300 0.272 0.000 2.477 37 Y HA 0.551 5.102 4.550 0.002 0.000 0.347 37 Y C -2.678 173.329 175.900 0.178 0.000 0.981 37 Y CA -3.160 55.075 58.100 0.224 0.000 1.033 37 Y CB 1.013 39.603 38.460 0.216 0.000 1.245 37 Y HN 0.243 nan 8.280 nan 0.000 0.455 38 P HA -0.047 nan 4.420 nan 0.000 0.213 38 P C -0.390 177.008 177.300 0.164 0.000 1.170 38 P CA 2.687 65.888 63.100 0.169 0.000 0.902 38 P CB 0.197 32.007 31.700 0.183 0.000 0.789 39 A N -2.369 120.601 122.820 0.250 0.000 2.574 39 A HA 0.689 5.011 4.320 0.003 0.000 0.297 39 A C -0.974 176.667 177.584 0.095 0.000 1.062 39 A CA -0.415 51.732 52.037 0.183 0.000 0.686 39 A CB 0.935 20.027 19.000 0.152 0.000 1.285 39 A HN 0.154 nan 8.150 nan 0.000 0.403 40 A N 0.430 123.196 122.820 -0.090 0.000 2.425 40 A HA 0.612 4.933 4.320 0.003 0.000 0.242 40 A C 0.071 177.383 177.584 -0.454 0.000 1.077 40 A CA 0.397 51.922 52.037 -0.853 0.000 0.781 40 A CB -0.882 17.630 19.000 -0.813 0.000 1.020 40 A HN 1.811 nan 8.150 nan 0.000 0.494 41 F N -0.569 119.029 119.950 -0.585 0.000 3.040 41 F HA -0.194 4.334 4.527 0.003 0.000 0.298 41 F C 0.844 176.631 175.800 -0.022 0.000 0.948 41 F CA 1.091 59.040 58.000 -0.085 0.000 1.022 41 F CB -2.245 36.743 39.000 -0.020 0.000 1.023 41 F HN 0.875 nan 8.300 nan 0.000 0.742 42 T N -3.802 110.813 114.554 0.101 0.000 2.916 42 T HA 0.531 4.882 4.350 0.003 0.000 0.298 42 T C 0.863 175.633 174.700 0.118 0.000 1.031 42 T CA -0.275 61.891 62.100 0.110 0.000 0.993 42 T CB 1.837 70.760 68.868 0.092 0.000 1.045 42 T HN 0.296 nan 8.240 nan 0.000 0.454 43 S N 2.316 118.081 115.700 0.109 0.000 2.378 43 S HA -0.210 4.262 4.470 0.003 0.000 0.229 43 S C 1.866 176.526 174.600 0.100 0.000 1.052 43 S CA 1.773 60.032 58.200 0.099 0.000 1.084 43 S CB -1.279 61.968 63.200 0.079 0.000 0.950 43 S HN 0.636 nan 8.310 nan 0.000 0.440 44 V N 1.551 121.528 119.914 0.106 0.000 2.427 44 V HA -0.074 4.047 4.120 0.003 0.000 0.248 44 V C 2.872 179.049 176.094 0.139 0.000 1.051 44 V CA 1.962 64.334 62.300 0.119 0.000 1.048 44 V CB -0.990 30.910 31.823 0.130 0.000 0.666 44 V HN 0.578 nan 8.190 nan 0.000 0.456 45 S N -0.592 115.193 115.700 0.142 0.000 2.414 45 S HA -0.138 4.334 4.470 0.003 0.000 0.227 45 S C 2.090 176.776 174.600 0.143 0.000 1.022 45 S CA 1.575 59.854 58.200 0.131 0.000 0.958 45 S CB -0.207 63.061 63.200 0.113 0.000 0.797 45 S HN 0.643 nan 8.310 nan 0.000 0.493 46 T N 1.628 116.292 114.554 0.184 0.000 2.867 46 T HA -0.029 4.322 4.350 0.003 0.000 0.268 46 T C 1.780 176.535 174.700 0.091 0.000 1.057 46 T CA 1.032 63.263 62.100 0.218 0.000 1.136 46 T CB -0.041 68.957 68.868 0.216 0.000 0.874 46 T HN 0.333 nan 8.240 nan 0.000 0.466 47 K N 0.904 121.350 120.400 0.077 0.000 2.007 47 K HA -0.056 4.265 4.320 0.003 0.000 0.206 47 K C 2.394 178.995 176.600 0.002 0.000 1.047 47 K CA 1.137 57.439 56.287 0.024 0.000 0.937 47 K CB -0.058 32.460 32.500 0.030 0.000 0.718 47 K HN 0.339 nan 8.250 nan 0.000 0.438 48 E N 0.116 120.364 120.200 0.079 0.000 2.058 48 E HA -0.231 4.121 4.350 0.003 0.000 0.194 48 E C 1.984 178.641 176.600 0.095 0.000 0.997 48 E CA 1.367 57.841 56.400 0.124 0.000 0.801 48 E CB 0.060 29.903 29.700 0.237 0.000 0.746 48 E HN 0.209 nan 8.360 nan 0.000 0.450 49 M N 0.540 120.239 119.600 0.165 0.000 2.086 49 M HA -0.111 4.371 4.480 0.003 0.000 0.261 49 M C 2.477 178.914 176.300 0.228 0.000 1.067 49 M CA 1.228 56.710 55.300 0.303 0.000 1.116 49 M CB -1.119 31.563 32.600 0.137 0.000 1.348 49 M HN 0.035 nan 8.290 nan 0.000 0.407 50 S N 0.354 116.081 115.700 0.044 0.000 2.387 50 S HA -0.144 4.328 4.470 0.003 0.000 0.230 50 S C 1.960 176.540 174.600 -0.034 0.000 1.035 50 S CA 1.866 60.061 58.200 -0.009 0.000 1.014 50 S CB -0.450 62.719 63.200 -0.052 0.000 0.836 50 S HN 0.536 nan 8.310 nan 0.000 0.466 51 T N 1.512 115.972 114.554 -0.157 0.000 2.746 51 T HA -0.016 4.335 4.350 0.003 0.000 0.267 51 T C 1.365 175.937 174.700 -0.212 0.000 1.039 51 T CA 1.133 63.021 62.100 -0.353 0.000 1.142 51 T CB -0.389 67.974 68.868 -0.842 0.000 0.866 51 T HN 0.331 nan 8.240 nan 0.000 0.444 52 F N 1.398 121.376 119.950 0.046 0.000 2.186 52 F HA 0.115 4.643 4.527 0.002 0.000 0.299 52 F C 2.494 178.388 175.800 0.155 0.000 1.090 52 F CA 0.403 58.421 58.000 0.029 0.000 1.307 52 F CB -0.532 38.248 39.000 -0.367 0.000 1.019 52 F HN 0.002 nan 8.300 nan 0.000 0.489 53 R N 0.822 121.599 120.500 0.462 0.000 2.094 53 R HA -0.193 4.148 4.340 0.003 0.000 0.239 53 R C 1.564 177.985 176.300 0.201 0.000 1.137 53 R CA 2.298 58.621 56.100 0.371 0.000 0.943 53 R CB -0.608 29.805 30.300 0.187 0.000 0.850 53 R HN 0.138 nan 8.270 nan 0.000 0.433 54 D N 0.051 120.515 120.400 0.106 0.000 2.309 54 D HA -0.084 4.558 4.640 0.003 0.000 0.212 54 D C 1.032 177.368 176.300 0.060 0.000 0.968 54 D CA 1.385 55.413 54.000 0.046 0.000 0.882 54 D CB 0.103 40.890 40.800 -0.022 0.000 0.918 54 D HN 0.360 nan 8.370 nan 0.000 0.503 55 S N -0.833 114.946 115.700 0.131 0.000 2.624 55 S HA 0.210 4.682 4.470 0.003 0.000 0.246 55 S C 1.225 175.989 174.600 0.273 0.000 1.072 55 S CA -0.493 57.778 58.200 0.118 0.000 1.045 55 S CB 0.175 63.412 63.200 0.062 0.000 0.851 55 S HN -0.002 nan 8.310 nan 0.000 0.480 56 M N 1.442 121.216 119.600 0.290 0.000 2.476 56 M HA 0.221 4.703 4.480 0.003 0.000 0.262 56 M C 1.974 178.409 176.300 0.223 0.000 1.079 56 M CA 1.210 56.717 55.300 0.345 0.000 1.104 56 M CB -0.286 32.469 32.600 0.258 0.000 1.409 56 M HN 0.585 nan 8.290 nan 0.000 0.467 57 A N 0.599 123.489 122.820 0.116 0.000 1.855 57 A HA -0.129 4.192 4.320 0.003 0.000 0.215 57 A C 2.004 179.598 177.584 0.018 0.000 1.191 57 A CA 1.420 53.492 52.037 0.057 0.000 0.613 57 A CB -0.483 18.529 19.000 0.021 0.000 0.829 57 A HN 0.374 nan 8.150 nan 0.000 0.442 58 K N -0.748 119.612 120.400 -0.066 0.000 2.152 58 K HA -0.128 4.193 4.320 0.003 0.000 0.206 58 K C 1.528 177.994 176.600 -0.223 0.000 1.048 58 K CA 1.237 57.406 56.287 -0.197 0.000 0.933 58 K CB -0.611 31.672 32.500 -0.362 0.000 0.721 58 K HN 0.567 nan 8.250 nan 0.000 0.447 59 F N 1.201 121.158 119.950 0.011 0.000 2.149 59 F HA -0.006 4.522 4.527 0.001 0.000 0.294 59 F C 1.653 177.457 175.800 0.006 0.000 1.095 59 F CA 0.858 58.859 58.000 0.002 0.000 1.276 59 F CB -0.708 38.288 39.000 -0.007 0.000 1.023 59 F HN 0.128 nan 8.300 nan 0.000 0.480 60 N N 0.306 119.126 118.700 0.201 0.000 2.609 60 N HA -0.114 4.628 4.740 0.003 0.000 0.190 60 N C 0.460 176.016 175.510 0.076 0.000 1.157 60 N CA 0.717 53.841 53.050 0.124 0.000 0.918 60 N CB -0.270 38.281 38.487 0.106 0.000 0.978 60 N HN 0.538 nan 8.380 nan 0.000 0.448 61 E N -0.397 119.836 120.200 0.055 0.000 2.660 61 E HA 0.074 4.425 4.350 0.003 0.000 0.216 61 E C 0.502 177.114 176.600 0.020 0.000 0.986 61 E CA -0.083 56.334 56.400 0.027 0.000 1.037 61 E CB 0.498 30.202 29.700 0.007 0.000 1.041 61 E HN 0.201 nan 8.360 nan 0.000 0.480 62 V N -2.335 117.601 119.914 0.036 0.000 3.337 62 V HA 0.275 4.396 4.120 0.003 0.000 0.307 62 V C 0.222 176.350 176.094 0.056 0.000 1.505 62 V CA -0.383 61.936 62.300 0.032 0.000 1.072 62 V CB -0.473 31.361 31.823 0.018 0.000 0.929 62 V HN 0.272 nan 8.190 nan 0.000 0.455 63 N N 1.409 120.149 118.700 0.068 0.000 2.641 63 N HA -0.125 4.616 4.740 0.003 0.000 0.267 63 N C -0.412 175.151 175.510 0.087 0.000 1.087 63 N CA 0.992 54.087 53.050 0.075 0.000 0.731 63 N CB -1.039 37.483 38.487 0.058 0.000 0.886 63 N HN 1.243 nan 8.380 nan 0.000 0.547 64 A N 0.287 123.176 122.820 0.115 0.000 2.413 64 A HA 0.821 5.143 4.320 0.003 0.000 0.307 64 A C -0.682 176.918 177.584 0.026 0.000 1.087 64 A CA -0.251 51.841 52.037 0.091 0.000 0.750 64 A CB 2.260 21.365 19.000 0.175 0.000 1.296 64 A HN 0.721 nan 8.150 nan 0.000 0.423 65 V N 1.998 121.854 119.914 -0.097 0.000 2.656 65 V HA 0.673 4.794 4.120 0.003 0.000 0.307 65 V C -1.015 174.831 176.094 -0.413 0.000 1.051 65 V CA -0.465 61.721 62.300 -0.191 0.000 0.893 65 V CB 1.811 33.562 31.823 -0.120 0.000 0.999 65 V HN 0.806 nan 8.190 nan 0.000 0.426 66 V N 7.780 127.386 119.914 -0.514 0.000 2.472 66 V HA 0.568 4.689 4.120 0.003 0.000 0.290 66 V C -0.109 175.678 176.094 -0.512 0.000 1.037 66 V CA -0.340 61.506 62.300 -0.758 0.000 0.908 66 V CB 1.606 32.702 31.823 -1.212 0.000 0.985 66 V HN 0.737 nan 8.190 nan 0.000 0.454 67 I N 3.488 123.754 120.570 -0.507 0.000 2.498 67 I HA 0.557 4.729 4.170 0.003 0.000 0.290 67 I C 0.533 176.518 176.117 -0.220 0.000 1.032 67 I CA -0.503 60.631 61.300 -0.276 0.000 1.073 67 I CB 2.096 39.880 38.000 -0.359 0.000 1.251 67 I HN 0.695 nan 8.210 nan 0.000 0.426 68 G N 6.867 115.709 108.800 0.070 0.000 2.348 68 G HA2 0.767 4.728 3.960 0.003 0.000 0.312 68 G HA3 0.767 4.728 3.960 0.003 0.000 0.312 68 G C -0.733 174.195 174.900 0.046 0.000 1.126 68 G CA -0.358 44.874 45.100 0.219 0.000 0.865 68 G HN 0.504 nan 8.290 nan 0.000 0.474 69 I N 1.681 122.173 120.570 -0.131 0.000 2.534 69 I HA 0.490 4.662 4.170 0.003 0.000 0.288 69 I C -0.139 175.686 176.117 -0.487 0.000 1.077 69 I CA -0.700 60.385 61.300 -0.358 0.000 1.051 69 I CB 2.307 39.853 38.000 -0.755 0.000 1.234 69 I HN 0.618 nan 8.210 nan 0.000 0.425 70 S N 3.724 119.137 115.700 -0.478 0.000 2.607 70 S HA 0.443 4.915 4.470 0.003 0.000 0.273 70 S C 0.148 174.637 174.600 -0.185 0.000 1.148 70 S CA -0.604 57.284 58.200 -0.520 0.000 0.833 70 S CB 1.922 64.509 63.200 -1.021 0.000 1.130 70 S HN 0.576 nan 8.310 nan 0.000 0.470 71 V N -1.445 118.414 119.914 -0.092 0.000 3.630 71 V HA 0.273 4.394 4.120 0.003 0.000 0.273 71 V C 0.087 176.230 176.094 0.081 0.000 1.248 71 V CA 0.049 62.343 62.300 -0.011 0.000 1.170 71 V CB -1.356 30.431 31.823 -0.060 0.000 0.899 71 V HN 0.749 nan 8.190 nan 0.000 0.457 72 D N 2.554 122.994 120.400 0.067 0.000 2.382 72 D HA 0.248 4.890 4.640 0.003 0.000 0.240 72 D C -2.438 173.947 176.300 0.141 0.000 1.146 72 D CA -0.851 53.228 54.000 0.132 0.000 0.897 72 D CB 1.080 41.946 40.800 0.110 0.000 1.197 72 D HN 0.276 nan 8.370 nan 0.000 0.432 73 P HA 0.060 nan 4.420 nan 0.000 0.272 73 P C -1.825 175.468 177.300 -0.012 0.000 1.230 73 P CA -0.940 62.209 63.100 0.081 0.000 0.788 73 P CB 0.135 31.938 31.700 0.173 0.000 0.949 74 P HA -0.163 nan 4.420 nan 0.000 0.217 74 P C 1.176 178.330 177.300 -0.243 0.000 1.150 74 P CA 1.707 64.637 63.100 -0.284 0.000 0.832 74 P CB -0.308 31.124 31.700 -0.446 0.000 0.787 75 F N 0.951 120.951 119.950 0.084 0.000 2.069 75 F HA -0.148 4.380 4.527 0.003 0.000 0.298 75 F C 2.692 178.579 175.800 0.146 0.000 1.113 75 F CA 1.440 59.494 58.000 0.090 0.000 1.214 75 F CB -1.668 37.368 39.000 0.059 0.000 0.978 75 F HN -0.109 nan 8.300 nan 0.000 0.474 76 S N -0.040 115.873 115.700 0.355 0.000 2.356 76 S HA -0.197 4.274 4.470 0.003 0.000 0.223 76 S C 1.708 176.534 174.600 0.377 0.000 1.032 76 S CA 1.454 59.892 58.200 0.397 0.000 1.005 76 S CB -0.732 62.690 63.200 0.371 0.000 0.867 76 S HN 0.409 nan 8.310 nan 0.000 0.449 77 N N 0.718 119.568 118.700 0.251 0.000 2.205 77 N HA -0.138 4.604 4.740 0.003 0.000 0.186 77 N C 1.850 177.491 175.510 0.219 0.000 1.015 77 N CA 0.943 54.143 53.050 0.251 0.000 0.862 77 N CB -0.037 38.569 38.487 0.199 0.000 0.986 77 N HN 0.354 nan 8.380 nan 0.000 0.429 78 K N 1.112 121.612 120.400 0.168 0.000 1.973 78 K HA -0.106 4.216 4.320 0.003 0.000 0.212 78 K C 2.090 178.776 176.600 0.143 0.000 1.047 78 K CA 1.319 57.676 56.287 0.117 0.000 0.937 78 K CB -0.183 32.386 32.500 0.115 0.000 0.721 78 K HN 0.080 nan 8.250 nan 0.000 0.440 79 A N 0.934 123.897 122.820 0.239 0.000 1.927 79 A HA -0.230 4.092 4.320 0.003 0.000 0.220 79 A C 2.049 179.814 177.584 0.302 0.000 1.185 79 A CA 1.815 54.032 52.037 0.300 0.000 0.639 79 A CB -0.971 18.287 19.000 0.431 0.000 0.820 79 A HN 0.582 nan 8.150 nan 0.000 0.451 80 F N 0.686 120.639 119.950 0.005 0.000 2.102 80 F HA -0.141 4.387 4.527 0.002 0.000 0.298 80 F C 2.177 177.841 175.800 -0.226 0.000 1.105 80 F CA 2.170 59.904 58.000 -0.444 0.000 1.239 80 F CB -0.408 38.175 39.000 -0.694 0.000 0.991 80 F HN 0.251 nan 8.300 nan 0.000 0.474 81 K N 0.305 120.561 120.400 -0.239 0.000 2.032 81 K HA -0.217 4.105 4.320 0.003 0.000 0.209 81 K C 1.996 178.429 176.600 -0.279 0.000 1.048 81 K CA 2.061 58.129 56.287 -0.365 0.000 0.927 81 K CB -0.260 32.114 32.500 -0.209 0.000 0.712 81 K HN 0.431 nan 8.250 nan 0.000 0.441 82 E N 0.522 120.645 120.200 -0.129 0.000 2.015 82 E HA -0.200 4.151 4.350 0.003 0.000 0.191 82 E C 2.133 178.686 176.600 -0.079 0.000 0.991 82 E CA 1.150 57.502 56.400 -0.081 0.000 0.802 82 E CB -0.110 29.584 29.700 -0.010 0.000 0.759 82 E HN 0.391 nan 8.360 nan 0.000 0.447 83 Q N 0.329 120.112 119.800 -0.028 0.000 2.449 83 Q HA -0.161 4.181 4.340 0.003 0.000 0.214 83 Q C 0.592 176.552 176.000 -0.067 0.000 0.986 83 Q CA 1.013 56.819 55.803 0.006 0.000 0.893 83 Q CB -0.155 28.664 28.738 0.136 0.000 0.940 83 Q HN 0.199 nan 8.270 nan 0.000 0.477 84 N N -0.495 118.091 118.700 -0.189 0.000 2.200 84 N HA 0.120 4.862 4.740 0.003 0.000 0.224 84 N C -1.050 174.341 175.510 -0.198 0.000 1.179 84 N CA -0.131 52.787 53.050 -0.221 0.000 0.877 84 N CB 0.778 39.025 38.487 -0.400 0.000 1.072 84 N HN -0.032 nan 8.380 nan 0.000 0.519 85 K N 0.705 121.006 120.400 -0.165 0.000 3.148 85 K HA -0.191 4.131 4.320 0.003 0.000 0.267 85 K C -0.742 175.747 176.600 -0.185 0.000 0.996 85 K CA 0.453 56.657 56.287 -0.137 0.000 0.737 85 K CB -1.421 31.028 32.500 -0.085 0.000 1.308 85 K HN 0.396 nan 8.250 nan 0.000 0.470 86 I N 1.282 121.674 120.570 -0.296 0.000 2.519 86 I HA -0.014 4.157 4.170 0.003 0.000 0.287 86 I C 1.550 177.429 176.117 -0.396 0.000 1.047 86 I CA -0.326 60.707 61.300 -0.444 0.000 1.381 86 I CB 0.864 38.437 38.000 -0.713 0.000 1.417 86 I HN 0.305 nan 8.210 nan 0.000 0.540 87 N N 5.826 124.298 118.700 -0.381 0.000 2.571 87 N HA -0.014 4.728 4.740 0.003 0.000 0.195 87 N C 0.395 175.790 175.510 -0.190 0.000 1.040 87 N CA 0.183 53.117 53.050 -0.194 0.000 0.890 87 N CB -0.385 38.088 38.487 -0.023 0.000 1.233 87 N HN 0.454 nan 8.380 nan 0.000 0.435 88 F N 2.397 122.319 119.950 -0.046 0.000 2.535 88 F HA 0.352 4.881 4.527 0.004 0.000 0.332 88 F C 0.707 176.471 175.800 -0.060 0.000 1.208 88 F CA -0.831 57.128 58.000 -0.069 0.000 1.330 88 F CB -0.512 38.410 39.000 -0.130 0.000 1.167 88 F HN -0.297 nan 8.300 nan 0.000 0.597 89 T N 2.660 117.288 114.554 0.123 0.000 2.918 89 T HA 0.438 4.790 4.350 0.003 0.000 0.302 89 T C -0.028 174.731 174.700 0.098 0.000 1.045 89 T CA -0.067 62.065 62.100 0.052 0.000 1.114 89 T CB 0.372 69.284 68.868 0.073 0.000 0.965 89 T HN 0.464 nan 8.240 nan 0.000 0.540 90 I N 3.163 123.761 120.570 0.046 0.000 2.468 90 I HA 0.326 4.498 4.170 0.003 0.000 0.284 90 I C -0.057 176.098 176.117 0.064 0.000 1.038 90 I CA -1.045 60.319 61.300 0.106 0.000 1.083 90 I CB 1.648 39.732 38.000 0.140 0.000 1.223 90 I HN 0.376 nan 8.210 nan 0.000 0.443 91 V N 2.339 122.268 119.914 0.026 0.000 2.837 91 V HA 0.590 4.711 4.120 0.003 0.000 0.310 91 V C 0.163 176.248 176.094 -0.015 0.000 1.059 91 V CA -0.545 61.751 62.300 -0.006 0.000 1.004 91 V CB 1.743 33.540 31.823 -0.045 0.000 1.045 91 V HN 0.720 nan 8.190 nan 0.000 0.465 92 S N 0.919 116.625 115.700 0.010 0.000 2.448 92 S HA 0.315 4.787 4.470 0.003 0.000 0.320 92 S C -0.165 174.428 174.600 -0.011 0.000 1.071 92 S CA -0.427 57.803 58.200 0.049 0.000 1.113 92 S CB 0.527 63.819 63.200 0.152 0.000 0.972 92 S HN 0.975 nan 8.310 nan 0.000 0.465 93 D N 4.818 125.183 120.400 -0.058 0.000 3.060 93 D HA 0.140 4.781 4.640 0.003 0.000 0.245 93 D C 1.188 177.417 176.300 -0.118 0.000 1.274 93 D CA -0.779 53.136 54.000 -0.142 0.000 0.864 93 D CB -0.682 40.080 40.800 -0.065 0.000 1.073 93 D HN 0.660 nan 8.370 nan 0.000 0.473 94 F N -0.791 119.146 119.950 -0.021 0.000 2.346 94 F HA -0.028 4.501 4.527 0.003 0.000 0.301 94 F C 1.046 176.839 175.800 -0.011 0.000 1.070 94 F CA 0.572 58.567 58.000 -0.009 0.000 1.407 94 F CB -0.505 38.499 39.000 0.007 0.000 1.072 94 F HN -0.007 nan 8.300 nan 0.000 0.543 95 N N 0.836 119.415 118.700 -0.203 0.000 2.275 95 N HA 0.065 4.807 4.740 0.003 0.000 0.236 95 N C -0.165 175.289 175.510 -0.093 0.000 1.154 95 N CA -0.017 52.984 53.050 -0.082 0.000 0.866 95 N CB 0.147 38.554 38.487 -0.133 0.000 1.093 95 N HN 0.148 nan 8.380 nan 0.000 0.515 96 R N 0.012 120.454 120.500 -0.096 0.000 3.847 96 R HA -0.215 4.126 4.340 0.003 0.000 0.304 96 R C 0.651 176.909 176.300 -0.069 0.000 1.203 96 R CA 0.600 56.653 56.100 -0.079 0.000 0.835 96 R CB -2.480 27.774 30.300 -0.077 0.000 1.253 96 R HN 0.515 nan 8.270 nan 0.000 0.516 97 E N 0.364 120.509 120.200 -0.092 0.000 2.047 97 E HA -0.072 4.280 4.350 0.003 0.000 0.191 97 E C 2.001 178.598 176.600 -0.005 0.000 0.987 97 E CA 1.528 57.890 56.400 -0.063 0.000 0.799 97 E CB -0.008 29.634 29.700 -0.097 0.000 0.752 97 E HN 0.548 nan 8.360 nan 0.000 0.449 98 A N 1.097 123.931 122.820 0.022 0.000 1.929 98 A HA -0.110 4.212 4.320 0.003 0.000 0.216 98 A C 2.511 180.170 177.584 0.125 0.000 1.176 98 A CA 1.287 53.405 52.037 0.135 0.000 0.628 98 A CB -0.694 18.390 19.000 0.140 0.000 0.816 98 A HN 0.222 nan 8.150 nan 0.000 0.444 99 V N -1.716 118.215 119.914 0.027 0.000 2.490 99 V HA -0.225 3.896 4.120 0.003 0.000 0.250 99 V C 1.994 178.035 176.094 -0.089 0.000 1.061 99 V CA 2.325 64.549 62.300 -0.126 0.000 1.064 99 V CB -0.870 30.887 31.823 -0.110 0.000 0.670 99 V HN 0.485 nan 8.190 nan 0.000 0.461 100 K N 1.116 121.491 120.400 -0.043 0.000 2.031 100 K HA 0.167 4.488 4.320 0.003 0.000 0.205 100 K C 2.523 179.103 176.600 -0.033 0.000 1.049 100 K CA 1.336 57.597 56.287 -0.044 0.000 0.939 100 K CB -0.580 31.895 32.500 -0.041 0.000 0.717 100 K HN 0.515 nan 8.250 nan 0.000 0.438 101 A N 0.607 123.431 122.820 0.007 0.000 1.948 101 A HA -0.185 4.136 4.320 0.003 0.000 0.220 101 A C 1.547 179.057 177.584 -0.123 0.000 1.177 101 A CA 1.494 53.517 52.037 -0.023 0.000 0.636 101 A CB -0.656 18.376 19.000 0.053 0.000 0.815 101 A HN 0.326 nan 8.150 nan 0.000 0.449 102 Y N -0.695 119.483 120.300 -0.202 0.000 2.466 102 Y HA 0.347 4.898 4.550 0.001 0.000 0.272 102 Y C 1.742 177.523 175.900 -0.198 0.000 1.169 102 Y CA -0.094 57.818 58.100 -0.312 0.000 1.285 102 Y CB -0.289 37.840 38.460 -0.551 0.000 1.078 102 Y HN 0.443 nan 8.280 nan 0.000 0.523 103 G N 0.843 109.612 108.800 -0.052 0.000 2.295 103 G HA2 -0.244 3.717 3.960 0.003 0.000 0.287 103 G HA3 -0.244 3.717 3.960 0.003 0.000 0.287 103 G C 0.425 175.293 174.900 -0.052 0.000 1.055 103 G CA 0.660 45.730 45.100 -0.050 0.000 0.922 103 G HN 0.655 nan 8.290 nan 0.000 0.503 104 V N -3.862 115.984 119.914 -0.115 0.000 3.070 104 V HA 0.812 4.933 4.120 0.003 0.000 0.345 104 V C 1.028 177.027 176.094 -0.159 0.000 1.403 104 V CA 0.300 62.504 62.300 -0.160 0.000 1.155 104 V CB 0.146 31.797 31.823 -0.285 0.000 1.140 104 V HN 1.610 nan 8.190 nan 0.000 0.505 105 A N 0.311 123.058 122.820 -0.121 0.000 2.425 105 A HA 0.870 5.191 4.320 0.003 0.000 0.249 105 A C 0.718 178.253 177.584 -0.082 0.000 1.084 105 A CA 0.745 52.721 52.037 -0.101 0.000 0.781 105 A CB 0.344 19.293 19.000 -0.086 0.000 1.019 105 A HN 1.363 nan 8.150 nan 0.000 0.490 106 G N 0.748 109.505 108.800 -0.073 0.000 2.510 106 G HA2 0.597 4.559 3.960 0.003 0.000 0.277 106 G HA3 0.597 4.559 3.960 0.003 0.000 0.277 106 G C -1.332 173.548 174.900 -0.033 0.000 1.223 106 G CA -0.516 44.554 45.100 -0.051 0.000 0.887 106 G HN 0.732 nan 8.290 nan 0.000 0.485 107 E N -0.935 119.263 120.200 -0.003 0.000 2.412 107 E HA 0.454 4.806 4.350 0.003 0.000 0.279 107 E C -1.255 175.380 176.600 0.058 0.000 0.984 107 E CA -0.839 55.584 56.400 0.039 0.000 0.788 107 E CB 2.702 32.427 29.700 0.042 0.000 1.277 107 E HN 0.312 nan 8.360 nan 0.000 0.455 108 L N 2.468 123.751 121.223 0.101 0.000 2.305 108 L HA 0.208 4.549 4.340 0.003 0.000 0.281 108 L C -1.675 175.232 176.870 0.062 0.000 1.085 108 L CA -1.626 53.264 54.840 0.085 0.000 0.813 108 L CB 0.617 42.740 42.059 0.106 0.000 1.157 108 L HN 0.319 nan 8.230 nan 0.000 0.436 109 P HA -0.208 nan 4.420 nan 0.000 0.217 109 P C 1.506 178.826 177.300 0.034 0.000 1.148 109 P CA 1.359 64.478 63.100 0.032 0.000 0.834 109 P CB 0.259 31.975 31.700 0.025 0.000 0.783 110 I N -1.903 118.690 120.570 0.038 0.000 3.291 110 I HA -0.049 4.122 4.170 0.003 0.000 0.279 110 I C 0.251 176.385 176.117 0.029 0.000 1.294 110 I CA 0.538 61.856 61.300 0.031 0.000 1.428 110 I CB 0.285 38.302 38.000 0.029 0.000 1.070 110 I HN -0.139 nan 8.210 nan 0.000 0.478 111 L N 1.445 122.696 121.223 0.047 0.000 2.490 111 L HA 0.324 4.666 4.340 0.003 0.000 0.261 111 L C -0.522 176.402 176.870 0.090 0.000 1.232 111 L CA -0.461 54.410 54.840 0.052 0.000 0.892 111 L CB 0.577 42.651 42.059 0.025 0.000 1.085 111 L HN -0.135 nan 8.230 nan 0.000 0.491 112 K N 1.964 122.403 120.400 0.065 0.000 2.414 112 K HA 0.533 4.854 4.320 0.003 0.000 0.272 112 K C 1.088 177.738 176.600 0.083 0.000 0.993 112 K CA 0.600 56.925 56.287 0.064 0.000 0.964 112 K CB 0.505 33.029 32.500 0.040 0.000 0.925 112 K HN 0.784 nan 8.250 nan 0.000 0.487 113 G N 1.624 110.472 108.800 0.079 0.000 2.199 113 G HA2 -0.309 3.653 3.960 0.003 0.000 0.254 113 G HA3 -0.309 3.653 3.960 0.003 0.000 0.254 113 G C -0.539 174.440 174.900 0.131 0.000 0.982 113 G CA 0.104 45.253 45.100 0.082 0.000 0.632 113 G HN 0.623 nan 8.290 nan 0.000 0.529 114 Y N 2.116 122.425 120.300 0.015 0.000 2.504 114 Y HA 0.580 5.131 4.550 0.002 0.000 0.339 114 Y C 0.344 176.254 175.900 0.016 0.000 0.974 114 Y CA -1.083 57.029 58.100 0.019 0.000 1.232 114 Y CB 1.161 39.635 38.460 0.023 0.000 1.108 114 Y HN 0.154 nan 8.280 nan 0.000 0.509 115 V N 8.311 128.035 119.914 -0.317 0.000 2.470 115 V HA 0.226 4.347 4.120 0.003 0.000 0.276 115 V C -0.148 175.666 176.094 -0.467 0.000 1.040 115 V CA -0.039 62.092 62.300 -0.283 0.000 1.008 115 V CB -0.173 31.540 31.823 -0.183 0.000 0.990 115 V HN 0.678 nan 8.190 nan 0.000 0.477 116 L N 3.648 124.706 121.223 -0.275 0.000 2.332 116 L HA 1.040 5.381 4.340 0.003 0.000 0.242 116 L C -0.084 176.731 176.870 -0.091 0.000 1.127 116 L CA -1.542 53.172 54.840 -0.211 0.000 0.948 116 L CB 0.886 42.885 42.059 -0.100 0.000 1.553 116 L HN 0.487 nan 8.230 nan 0.000 0.419 117 A N -0.304 122.494 122.820 -0.037 0.000 2.327 117 A HA 0.652 4.974 4.320 0.003 0.000 0.283 117 A C -0.210 177.380 177.584 0.010 0.000 1.127 117 A CA -0.474 51.551 52.037 -0.019 0.000 0.810 117 A CB -0.004 19.045 19.000 0.081 0.000 1.066 117 A HN 0.631 nan 8.150 nan 0.000 0.492 118 K N 1.626 122.005 120.400 -0.036 0.000 2.234 118 K HA 0.210 4.531 4.320 0.003 0.000 0.282 118 K C 0.158 176.772 176.600 0.024 0.000 1.039 118 K CA -0.447 55.824 56.287 -0.027 0.000 0.928 118 K CB 1.099 33.542 32.500 -0.095 0.000 1.039 118 K HN 0.716 nan 8.250 nan 0.000 0.470 119 R N 2.225 122.778 120.500 0.089 0.000 2.501 119 R HA -0.058 4.284 4.340 0.003 0.000 0.319 119 R C -0.724 175.665 176.300 0.149 0.000 0.913 119 R CA 0.651 56.881 56.100 0.216 0.000 1.104 119 R CB -0.016 30.452 30.300 0.280 0.000 0.901 119 R HN 0.819 nan 8.270 nan 0.000 0.407 120 S N 1.546 117.419 115.700 0.289 0.000 2.550 120 S HA 0.504 4.976 4.470 0.003 0.000 0.270 120 S C -1.063 173.744 174.600 0.345 0.000 1.145 120 S CA -1.084 57.242 58.200 0.211 0.000 0.852 120 S CB 2.159 65.307 63.200 -0.087 0.000 1.119 120 S HN 0.236 nan 8.310 nan 0.000 0.465 121 V N 2.137 122.192 119.914 0.234 0.000 2.531 121 V HA 0.624 4.746 4.120 0.003 0.000 0.301 121 V C -1.624 174.445 176.094 -0.042 0.000 1.034 121 V CA -0.472 61.938 62.300 0.183 0.000 0.865 121 V CB 1.246 33.220 31.823 0.251 0.000 0.995 121 V HN 0.866 nan 8.190 nan 0.000 0.424 122 F N 3.480 123.595 119.950 0.276 0.000 2.493 122 F HA 0.626 5.156 4.527 0.005 0.000 0.329 122 F C -0.026 175.885 175.800 0.185 0.000 1.126 122 F CA -0.843 57.315 58.000 0.264 0.000 0.937 122 F CB 2.153 41.335 39.000 0.304 0.000 1.146 122 F HN 0.158 nan 8.300 nan 0.000 0.442 123 V N 5.628 125.784 119.914 0.403 0.000 2.313 123 V HA 0.348 4.469 4.120 0.003 0.000 0.278 123 V C -0.090 176.127 176.094 0.205 0.000 1.017 123 V CA -0.640 61.796 62.300 0.227 0.000 0.823 123 V CB 0.831 32.755 31.823 0.168 0.000 1.010 123 V HN 0.424 nan 8.190 nan 0.000 0.443 124 I N 4.522 125.175 120.570 0.139 0.000 2.365 124 I HA 0.338 4.509 4.170 0.003 0.000 0.291 124 I C 0.561 176.727 176.117 0.080 0.000 1.004 124 I CA -0.430 60.939 61.300 0.116 0.000 1.311 124 I CB 1.319 39.374 38.000 0.092 0.000 1.401 124 I HN 0.706 nan 8.210 nan 0.000 0.491 125 D N 6.050 126.498 120.400 0.081 0.000 2.376 125 D HA 0.137 4.778 4.640 0.003 0.000 0.268 125 D C 0.724 177.062 176.300 0.063 0.000 1.252 125 D CA -0.292 53.748 54.000 0.066 0.000 1.041 125 D CB 0.693 41.531 40.800 0.063 0.000 1.109 125 D HN 0.394 nan 8.370 nan 0.000 0.552 126 K N -1.101 119.333 120.400 0.057 0.000 2.283 126 K HA -0.016 4.306 4.320 0.003 0.000 0.202 126 K C 0.789 177.421 176.600 0.054 0.000 1.048 126 K CA 0.784 57.105 56.287 0.057 0.000 0.948 126 K CB -0.243 32.285 32.500 0.047 0.000 0.742 126 K HN 0.320 nan 8.250 nan 0.000 0.458 127 N N 0.023 118.752 118.700 0.049 0.000 2.270 127 N HA 0.031 4.772 4.740 0.003 0.000 0.198 127 N C 0.650 176.187 175.510 0.045 0.000 1.117 127 N CA 0.747 53.822 53.050 0.042 0.000 0.845 127 N CB 1.246 39.754 38.487 0.034 0.000 0.980 127 N HN 0.324 nan 8.380 nan 0.000 0.486 128 G N 0.983 109.817 108.800 0.058 0.000 2.160 128 G HA2 -0.256 3.705 3.960 0.003 0.000 0.244 128 G HA3 -0.256 3.705 3.960 0.003 0.000 0.244 128 G C -0.374 174.557 174.900 0.052 0.000 1.022 128 G CA -0.240 44.897 45.100 0.061 0.000 0.741 128 G HN 0.204 nan 8.290 nan 0.000 0.508 129 I N 0.679 121.282 120.570 0.055 0.000 2.354 129 I HA 0.385 4.556 4.170 0.003 0.000 0.292 129 I C 0.892 177.058 176.117 0.082 0.000 0.989 129 I CA -1.038 60.293 61.300 0.053 0.000 1.188 129 I CB 1.897 39.924 38.000 0.045 0.000 1.342 129 I HN -0.042 nan 8.210 nan 0.000 0.457 130 V N 8.218 128.184 119.914 0.087 0.000 2.434 130 V HA 0.051 4.173 4.120 0.003 0.000 0.281 130 V C 1.386 177.572 176.094 0.153 0.000 1.005 130 V CA 0.224 62.615 62.300 0.151 0.000 1.089 130 V CB -0.385 31.526 31.823 0.148 0.000 0.978 130 V HN 0.651 nan 8.190 nan 0.000 0.474 131 R N 3.548 124.160 120.500 0.185 0.000 2.307 131 R HA 0.197 4.539 4.340 0.003 0.000 0.200 131 R C -0.204 176.245 176.300 0.248 0.000 0.893 131 R CA 0.228 56.433 56.100 0.175 0.000 1.042 131 R CB 0.545 30.931 30.300 0.144 0.000 1.059 131 R HN 0.663 nan 8.270 nan 0.000 0.530 132 Y N 0.784 121.160 120.300 0.125 0.000 2.470 132 Y HA 0.467 5.019 4.550 0.004 0.000 0.341 132 Y C -1.218 174.754 175.900 0.120 0.000 1.021 132 Y CA -1.091 57.072 58.100 0.104 0.000 1.025 132 Y CB 1.863 40.370 38.460 0.078 0.000 1.266 132 Y HN -0.272 nan 8.280 nan 0.000 0.448 133 K N 4.834 124.946 120.400 -0.479 0.000 2.469 133 K HA 0.519 4.841 4.320 0.003 0.000 0.254 133 K C -2.487 173.791 176.600 -0.537 0.000 0.939 133 K CA -0.675 55.351 56.287 -0.435 0.000 0.812 133 K CB 1.973 34.371 32.500 -0.171 0.000 1.301 133 K HN 0.771 nan 8.250 nan 0.000 0.433 134 W N 3.976 124.890 121.300 -0.643 0.000 3.544 134 W HA 0.432 5.091 4.660 -0.001 0.000 0.326 134 W C -2.235 174.080 176.519 -0.341 0.000 1.137 134 W CA -0.323 56.767 57.345 -0.425 0.000 1.252 134 W CB 1.170 30.448 29.460 -0.304 0.000 1.302 134 W HN 0.239 nan 8.180 nan 0.000 0.467 135 V N 4.375 123.757 119.914 -0.887 0.000 2.876 135 V HA 0.761 4.883 4.120 0.003 0.000 0.312 135 V C -0.742 174.733 176.094 -1.031 0.000 1.085 135 V CA -0.981 60.844 62.300 -0.792 0.000 0.945 135 V CB 1.908 33.472 31.823 -0.431 0.000 1.017 135 V HN 0.429 nan 8.190 nan 0.000 0.428 136 S N 1.338 116.557 115.700 -0.802 0.000 2.775 136 S HA 0.328 4.800 4.470 0.003 0.000 0.277 136 S C 0.441 174.886 174.600 -0.259 0.000 1.156 136 S CA -0.489 57.371 58.200 -0.567 0.000 1.081 136 S CB 1.533 64.362 63.200 -0.618 0.000 1.054 136 S HN 0.883 nan 8.310 nan 0.000 0.482 137 E N 2.532 122.620 120.200 -0.186 0.000 2.110 137 E HA -0.121 4.230 4.350 0.003 0.000 0.193 137 E C 0.109 176.678 176.600 -0.052 0.000 0.988 137 E CA 0.637 56.977 56.400 -0.101 0.000 0.804 137 E CB 0.130 29.779 29.700 -0.085 0.000 0.745 137 E HN 0.702 nan 8.360 nan 0.000 0.458 138 D N 0.885 121.255 120.400 -0.051 0.000 2.349 138 D HA -0.037 4.605 4.640 0.003 0.000 0.266 138 D C -1.703 174.612 176.300 0.026 0.000 1.293 138 D CA -1.600 52.398 54.000 -0.004 0.000 0.926 138 D CB 1.167 41.969 40.800 0.003 0.000 1.090 138 D HN 0.090 nan 8.370 nan 0.000 0.502 139 P HA -0.053 nan 4.420 nan 0.000 0.239 139 P C 0.977 178.343 177.300 0.110 0.000 1.184 139 P CA 0.409 63.561 63.100 0.086 0.000 0.760 139 P CB 0.410 32.162 31.700 0.086 0.000 0.884 140 T N -1.346 113.266 114.554 0.096 0.000 3.044 140 T HA 0.041 4.393 4.350 0.003 0.000 0.255 140 T C 0.839 175.618 174.700 0.132 0.000 1.073 140 T CA 0.150 62.311 62.100 0.102 0.000 1.125 140 T CB -0.085 68.829 68.868 0.076 0.000 0.908 140 T HN 0.112 nan 8.240 nan 0.000 0.480 141 K N 2.031 122.528 120.400 0.162 0.000 2.218 141 K HA 0.188 4.510 4.320 0.003 0.000 0.276 141 K C -0.363 176.422 176.600 0.309 0.000 1.022 141 K CA -0.156 56.266 56.287 0.225 0.000 0.946 141 K CB 0.687 33.347 32.500 0.266 0.000 1.000 141 K HN 0.244 nan 8.250 nan 0.000 0.468 142 E N 3.364 123.694 120.200 0.215 0.000 2.250 142 E HA 0.284 4.636 4.350 0.003 0.000 0.269 142 E C -2.285 174.154 176.600 -0.269 0.000 1.018 142 E CA -2.239 54.222 56.400 0.101 0.000 0.873 142 E CB 1.335 31.145 29.700 0.184 0.000 1.134 142 E HN 0.497 nan 8.360 nan 0.000 0.403 143 P HA -0.013 nan 4.420 nan 0.000 0.274 143 P C -0.506 176.122 177.300 -1.120 0.000 1.260 143 P CA -0.335 61.821 63.100 -1.572 0.000 0.793 143 P CB 0.430 31.381 31.700 -1.248 0.000 1.048 144 N N 0.522 118.668 118.700 -0.922 0.000 3.034 144 N HA 0.043 4.784 4.740 0.003 0.000 0.265 144 N C 0.572 175.882 175.510 -0.333 0.000 1.166 144 N CA 0.045 52.833 53.050 -0.437 0.000 1.081 144 N CB -0.651 37.683 38.487 -0.255 0.000 1.378 144 N HN 0.284 nan 8.380 nan 0.000 0.520 145 Y N 0.699 120.875 120.300 -0.208 0.000 2.139 145 Y HA -0.261 4.291 4.550 0.003 0.000 0.282 145 Y C 1.784 177.619 175.900 -0.109 0.000 1.179 145 Y CA 1.447 59.453 58.100 -0.156 0.000 1.161 145 Y CB 0.062 38.395 38.460 -0.211 0.000 0.970 145 Y HN 0.383 nan 8.280 nan 0.000 0.511 146 D N -0.358 120.068 120.400 0.043 0.000 2.123 146 D HA -0.158 4.483 4.640 0.003 0.000 0.200 146 D C 1.997 178.261 176.300 -0.059 0.000 0.976 146 D CA 1.226 55.216 54.000 -0.016 0.000 0.831 146 D CB -0.454 40.333 40.800 -0.021 0.000 0.974 146 D HN 0.477 nan 8.370 nan 0.000 0.469 147 E N 0.359 120.514 120.200 -0.076 0.000 2.209 147 E HA -0.158 4.194 4.350 0.003 0.000 0.196 147 E C 2.079 178.533 176.600 -0.243 0.000 0.993 147 E CA 0.626 56.963 56.400 -0.105 0.000 0.819 147 E CB -0.019 29.652 29.700 -0.048 0.000 0.745 147 E HN 0.277 nan 8.360 nan 0.000 0.477 148 I N 0.495 120.910 120.570 -0.258 0.000 2.333 148 I HA -0.200 3.971 4.170 0.003 0.000 0.246 148 I C 2.662 178.697 176.117 -0.137 0.000 1.106 148 I CA 0.844 61.941 61.300 -0.338 0.000 1.411 148 I CB -0.250 37.670 38.000 -0.134 0.000 1.082 148 I HN 0.058 nan 8.210 nan 0.000 0.420 149 K N 1.162 121.530 120.400 -0.053 0.000 2.032 149 K HA -0.239 4.083 4.320 0.003 0.000 0.209 149 K C 1.678 178.219 176.600 -0.099 0.000 1.048 149 K CA 2.053 58.288 56.287 -0.088 0.000 0.927 149 K CB -0.059 32.352 32.500 -0.147 0.000 0.712 149 K HN 0.166 nan 8.250 nan 0.000 0.441 150 D N 0.404 120.745 120.400 -0.097 0.000 2.106 150 D HA -0.176 4.465 4.640 0.003 0.000 0.191 150 D C 1.987 178.244 176.300 -0.072 0.000 0.997 150 D CA 1.430 55.383 54.000 -0.077 0.000 0.834 150 D CB -0.449 40.312 40.800 -0.064 0.000 0.956 150 D HN 0.050 nan 8.370 nan 0.000 0.448 151 V N 0.639 120.486 119.914 -0.112 0.000 2.332 151 V HA -0.221 3.901 4.120 0.003 0.000 0.248 151 V C 2.642 178.707 176.094 -0.049 0.000 1.055 151 V CA 1.152 63.393 62.300 -0.098 0.000 1.038 151 V CB -0.486 31.202 31.823 -0.227 0.000 0.651 151 V HN 0.072 nan 8.190 nan 0.000 0.450 152 V N -0.226 119.665 119.914 -0.038 0.000 2.490 152 V HA -0.259 3.862 4.120 0.003 0.000 0.250 152 V C 2.486 178.591 176.094 0.019 0.000 1.061 152 V CA 2.494 64.811 62.300 0.029 0.000 1.064 152 V CB -0.975 30.931 31.823 0.139 0.000 0.670 152 V HN 0.630 nan 8.190 nan 0.000 0.461 153 T N -0.304 114.241 114.554 -0.015 0.000 2.668 153 T HA -0.217 4.134 4.350 0.003 0.000 0.262 153 T C 1.963 176.660 174.700 -0.005 0.000 1.045 153 T CA 1.773 63.862 62.100 -0.019 0.000 1.152 153 T CB -0.229 68.614 68.868 -0.042 0.000 0.864 153 T HN 0.464 nan 8.240 nan 0.000 0.419 154 K N 0.879 121.274 120.400 -0.008 0.000 2.044 154 K HA -0.107 4.215 4.320 0.003 0.000 0.210 154 K C 2.249 178.857 176.600 0.014 0.000 1.049 154 K CA 1.350 57.638 56.287 0.003 0.000 0.927 154 K CB -0.387 32.115 32.500 0.004 0.000 0.713 154 K HN 0.299 nan 8.250 nan 0.000 0.443 155 L N 1.107 122.341 121.223 0.019 0.000 2.141 155 L HA -0.133 4.209 4.340 0.003 0.000 0.209 155 L C 2.556 179.445 176.870 0.031 0.000 1.094 155 L CA 1.372 56.231 54.840 0.031 0.000 0.763 155 L CB -0.449 41.633 42.059 0.039 0.000 0.908 155 L HN 0.367 nan 8.230 nan 0.000 0.437 156 S N -0.173 115.544 115.700 0.029 0.000 2.453 156 S HA -0.051 4.421 4.470 0.003 0.000 0.231 156 S C 1.494 176.108 174.600 0.024 0.000 1.005 156 S CA 0.436 58.654 58.200 0.031 0.000 0.949 156 S CB -0.434 62.785 63.200 0.032 0.000 0.774 156 S HN 0.413 nan 8.310 nan 0.000 0.510 157 L N 1.682 122.916 121.223 0.018 0.000 2.779 157 L HA 0.363 4.704 4.340 0.003 0.000 0.239 157 L C 0.411 177.291 176.870 0.017 0.000 1.245 157 L CA 0.007 54.855 54.840 0.014 0.000 1.064 157 L CB -0.597 41.467 42.059 0.009 0.000 1.350 157 L HN 0.388 nan 8.230 nan 0.000 0.455 158 E N 0.000 120.213 120.200 0.021 0.000 2.725 158 E HA 0.000 4.352 4.350 0.003 0.000 0.291 158 E CA 0.000 56.413 56.400 0.022 0.000 0.976 158 E CB 0.000 29.715 29.700 0.025 0.000 0.812 158 E HN 0.000 nan 8.360 nan 0.000 0.440