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 3c5o_1_B DATA FIRST_RESID 0 DATA SEQUENCE HXTPTLETKY VFTITARIGD VTSAGEIGTG VRRIIPILGG EVKGEGISGQ DATA SEQUENCE VLPFGADFQI IRPNELIELE AKYAFETDDG AVVYVENVGI RFGPVELLRK DATA SEQUENCE LKRGEPVDPK VIYFRTRPRF ETGHPNYQWL XQYLFVGSAA RHADRVVIDV DATA SEQUENCE HQVL 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.330 175.328 0.004 0.000 0.993 0 H CA 0.000 56.050 56.048 0.003 0.000 1.023 0 H CB 0.000 nan 29.762 nan 0.000 1.292 3 P HA 0.348 nan 4.420 nan 0.000 0.266 3 P C -0.029 177.276 177.300 0.008 0.000 1.193 3 P CA -0.188 62.917 63.100 0.008 0.000 0.770 3 P CB 0.359 32.064 31.700 0.008 0.000 0.836 4 T N -0.622 113.937 114.554 0.009 0.000 2.924 4 T HA 0.691 5.044 4.350 0.005 0.000 0.291 4 T C -0.971 173.735 174.700 0.010 0.000 1.045 4 T CA -0.889 61.217 62.100 0.009 0.000 1.015 4 T CB 1.326 70.199 68.868 0.008 0.000 1.103 4 T HN 0.244 nan 8.240 nan 0.000 0.496 5 L N 1.303 122.532 121.223 0.010 0.000 2.409 5 L HA 0.588 4.931 4.340 0.005 0.000 0.272 5 L C -1.127 175.749 176.870 0.009 0.000 0.980 5 L CA -0.411 54.435 54.840 0.011 0.000 0.826 5 L CB 1.928 43.994 42.059 0.011 0.000 1.268 5 L HN 0.716 nan 8.230 nan 0.000 0.407 6 E N 2.913 123.120 120.200 0.012 0.000 2.171 6 E HA 0.610 4.963 4.350 0.005 0.000 0.271 6 E C -0.609 175.999 176.600 0.013 0.000 0.916 6 E CA -0.381 56.026 56.400 0.012 0.000 0.774 6 E CB 1.939 31.647 29.700 0.014 0.000 1.128 6 E HN 0.660 nan 8.360 nan 0.000 0.403 7 T N -0.625 113.938 114.554 0.016 0.000 2.907 7 T HA 0.667 5.020 4.350 0.005 0.000 0.290 7 T C -0.489 174.249 174.700 0.062 0.000 1.066 7 T CA -0.999 61.120 62.100 0.033 0.000 1.012 7 T CB 2.491 71.377 68.868 0.029 0.000 1.184 7 T HN 0.365 nan 8.240 nan 0.000 0.522 8 K N 1.074 121.533 120.400 0.100 0.000 2.553 8 K HA 0.320 4.643 4.320 0.005 0.000 0.250 8 K C -1.697 175.013 176.600 0.183 0.000 0.953 8 K CA -0.898 55.461 56.287 0.121 0.000 0.800 8 K CB 1.904 34.420 32.500 0.027 0.000 1.243 8 K HN 0.769 nan 8.250 nan 0.000 0.435 9 Y N 4.556 124.938 120.300 0.137 0.000 2.620 9 Y HA 0.075 4.627 4.550 0.004 0.000 0.330 9 Y C 0.586 176.442 175.900 -0.073 0.000 1.186 9 Y CA 0.702 58.771 58.100 -0.053 0.000 1.467 9 Y CB 0.859 39.285 38.460 -0.056 0.000 1.262 9 Y HN 0.393 nan 8.280 nan 0.000 0.550 10 V N 4.131 123.496 119.914 -0.915 0.000 2.996 10 V HA 0.395 4.518 4.120 0.005 0.000 0.235 10 V C -0.312 175.353 176.094 -0.716 0.000 1.205 10 V CA 0.552 62.498 62.300 -0.590 0.000 1.225 10 V CB -0.469 31.315 31.823 -0.064 0.000 0.995 10 V HN 0.758 nan 8.190 nan 0.000 0.484 11 F N -1.565 117.837 119.950 -0.914 0.000 2.773 11 F HA 0.814 5.346 4.527 0.008 0.000 0.314 11 F C -0.985 174.646 175.800 -0.281 0.000 1.160 11 F CA -0.758 56.924 58.000 -0.529 0.000 0.920 11 F CB 1.092 39.921 39.000 -0.285 0.000 1.323 11 F HN -0.220 nan 8.300 nan 0.000 0.457 12 T N 2.504 117.186 114.554 0.213 0.000 2.807 12 T HA 0.639 4.992 4.350 0.005 0.000 0.279 12 T C -0.514 174.254 174.700 0.113 0.000 0.993 12 T CA -0.390 61.810 62.100 0.167 0.000 0.970 12 T CB 1.273 70.245 68.868 0.172 0.000 0.950 12 T HN 0.533 nan 8.240 nan 0.000 0.441 13 I N 2.955 123.580 120.570 0.091 0.000 2.321 13 I HA 0.284 4.457 4.170 0.005 0.000 0.291 13 I C 0.232 176.356 176.117 0.012 0.000 0.998 13 I CA -0.521 60.798 61.300 0.032 0.000 1.227 13 I CB 1.370 39.449 38.000 0.131 0.000 1.368 13 I HN 0.498 nan 8.210 nan 0.000 0.466 14 T N 6.045 120.585 114.554 -0.023 0.000 2.770 14 T HA 0.533 4.886 4.350 0.005 0.000 0.297 14 T C -0.001 174.666 174.700 -0.056 0.000 0.997 14 T CA -0.482 61.604 62.100 -0.023 0.000 0.949 14 T CB 1.031 69.886 68.868 -0.021 0.000 0.941 14 T HN 0.647 nan 8.240 nan 0.000 0.457 15 A N 4.495 127.268 122.820 -0.078 0.000 2.249 15 A HA 0.550 4.873 4.320 0.005 0.000 0.314 15 A C 0.330 177.853 177.584 -0.102 0.000 1.290 15 A CA -0.875 51.071 52.037 -0.152 0.000 0.893 15 A CB 0.430 19.247 19.000 -0.305 0.000 1.165 15 A HN 0.811 nan 8.150 nan 0.000 0.530 16 R N 1.840 122.284 120.500 -0.093 0.000 2.401 16 R HA 0.381 4.724 4.340 0.005 0.000 0.299 16 R C -0.279 175.974 176.300 -0.077 0.000 1.064 16 R CA 0.161 56.223 56.100 -0.063 0.000 1.000 16 R CB 0.216 30.485 30.300 -0.051 0.000 0.973 16 R HN 0.770 nan 8.270 nan 0.000 0.438 17 I N -1.311 119.228 120.570 -0.053 0.000 2.648 17 I HA 0.660 4.833 4.170 0.005 0.000 0.304 17 I C 0.472 176.564 176.117 -0.040 0.000 1.009 17 I CA -0.917 60.347 61.300 -0.059 0.000 1.114 17 I CB 2.027 39.998 38.000 -0.048 0.000 1.293 17 I HN 0.502 nan 8.210 nan 0.000 0.449 18 G N 2.438 111.212 108.800 -0.044 0.000 2.641 18 G HA2 0.279 4.242 3.960 0.005 0.000 0.239 18 G HA3 0.279 4.242 3.960 0.005 0.000 0.239 18 G C -0.734 174.149 174.900 -0.027 0.000 1.402 18 G CA -0.578 44.504 45.100 -0.030 0.000 1.046 18 G HN 0.688 nan 8.290 nan 0.000 0.565 19 D N -0.199 120.188 120.400 -0.021 0.000 2.345 19 D HA 0.261 4.904 4.640 0.005 0.000 0.247 19 D C 0.384 176.670 176.300 -0.023 0.000 1.108 19 D CA -0.093 53.897 54.000 -0.017 0.000 0.894 19 D CB 1.845 42.639 40.800 -0.010 0.000 1.203 19 D HN -0.029 nan 8.370 nan 0.000 0.430 20 V N 2.480 122.382 119.914 -0.020 0.000 2.529 20 V HA 0.039 4.163 4.120 0.005 0.000 0.292 20 V C 0.810 176.897 176.094 -0.013 0.000 1.028 20 V CA 0.395 62.682 62.300 -0.021 0.000 1.074 20 V CB 0.701 32.514 31.823 -0.017 0.000 0.958 20 V HN 0.468 nan 8.190 nan 0.000 0.481 21 T N 4.393 118.940 114.554 -0.013 0.000 2.794 21 T HA 0.365 4.718 4.350 0.005 0.000 0.280 21 T C -0.022 174.683 174.700 0.009 0.000 0.987 21 T CA -0.220 61.881 62.100 0.002 0.000 0.993 21 T CB 1.330 70.203 68.868 0.008 0.000 0.939 21 T HN 0.715 nan 8.240 nan 0.000 0.449 22 S N 1.564 117.272 115.700 0.014 0.000 2.478 22 S HA 0.589 5.062 4.470 0.005 0.000 0.312 22 S C 1.026 175.642 174.600 0.025 0.000 1.094 22 S CA -0.611 57.601 58.200 0.019 0.000 1.081 22 S CB 0.878 64.086 63.200 0.013 0.000 1.007 22 S HN 0.778 nan 8.310 nan 0.000 0.475 23 A N 3.948 126.789 122.820 0.034 0.000 2.021 23 A HA 0.609 4.932 4.320 0.005 0.000 0.216 23 A C 1.354 178.954 177.584 0.026 0.000 1.163 23 A CA 0.842 52.900 52.037 0.035 0.000 0.676 23 A CB -1.110 17.918 19.000 0.047 0.000 0.818 23 A HN 1.986 nan 8.150 nan 0.000 0.453 24 G N -1.046 107.769 108.800 0.024 0.000 2.466 24 G HA2 -0.006 3.957 3.960 0.005 0.000 0.316 24 G HA3 -0.006 3.957 3.960 0.005 0.000 0.316 24 G C -0.671 174.240 174.900 0.018 0.000 1.270 24 G CA -0.241 44.870 45.100 0.019 0.000 0.982 24 G HN 0.382 nan 8.290 nan 0.000 0.506 25 E N 0.116 120.325 120.200 0.015 0.000 2.299 25 E HA 0.459 4.812 4.350 0.005 0.000 0.272 25 E C 1.538 178.145 176.600 0.012 0.000 1.043 25 E CA 0.401 56.808 56.400 0.013 0.000 0.895 25 E CB 0.356 30.062 29.700 0.010 0.000 1.011 25 E HN 0.753 nan 8.360 nan 0.000 0.432 26 I N 1.054 121.632 120.570 0.013 0.000 3.941 26 I HA 0.475 4.648 4.170 0.005 0.000 0.335 26 I C 1.082 177.203 176.117 0.008 0.000 1.402 26 I CA 0.079 61.386 61.300 0.012 0.000 1.112 26 I CB 0.313 38.323 38.000 0.016 0.000 1.043 26 I HN 0.688 nan 8.210 nan 0.000 0.395 27 G N 2.215 111.019 108.800 0.007 0.000 2.241 27 G HA2 -0.343 3.620 3.960 0.005 0.000 0.244 27 G HA3 -0.343 3.620 3.960 0.005 0.000 0.244 27 G C 0.837 175.738 174.900 0.002 0.000 0.998 27 G CA 0.694 45.796 45.100 0.004 0.000 0.621 27 G HN 0.615 nan 8.290 nan 0.000 0.519 28 T N -2.101 112.454 114.554 0.003 0.000 3.091 28 T HA 0.616 4.969 4.350 0.005 0.000 0.277 28 T C 1.270 175.970 174.700 -0.001 0.000 0.996 28 T CA 1.198 63.298 62.100 -0.001 0.000 0.897 28 T CB 1.317 70.185 68.868 -0.000 0.000 1.109 28 T HN 2.332 nan 8.240 nan 0.000 0.534 29 G N 0.530 109.331 108.800 0.003 0.000 2.347 29 G HA2 0.279 4.242 3.960 0.005 0.000 0.341 29 G HA3 0.279 4.242 3.960 0.005 0.000 0.341 29 G C -1.696 173.211 174.900 0.011 0.000 1.287 29 G CA -0.527 44.576 45.100 0.005 0.000 0.984 29 G HN 0.470 nan 8.290 nan 0.000 0.526 30 V N 0.772 120.694 119.914 0.013 0.000 2.370 30 V HA 0.655 4.778 4.120 0.005 0.000 0.283 30 V C 0.667 176.776 176.094 0.025 0.000 1.023 30 V CA -0.598 61.712 62.300 0.017 0.000 0.857 30 V CB 1.353 33.184 31.823 0.015 0.000 0.985 30 V HN 0.936 nan 8.190 nan 0.000 0.443 31 R N 5.798 126.318 120.500 0.033 0.000 2.298 31 R HA 0.499 4.842 4.340 0.005 0.000 0.310 31 R C -0.117 176.213 176.300 0.049 0.000 1.068 31 R CA -0.104 56.026 56.100 0.051 0.000 0.957 31 R CB 0.348 30.684 30.300 0.060 0.000 1.003 31 R HN 0.855 nan 8.270 nan 0.000 0.454 32 R N 4.235 124.766 120.500 0.052 0.000 2.698 32 R HA 0.534 4.877 4.340 0.005 0.000 0.275 32 R C -1.367 174.945 176.300 0.021 0.000 1.001 32 R CA -0.798 55.320 56.100 0.030 0.000 0.896 32 R CB 1.287 31.593 30.300 0.010 0.000 1.218 32 R HN 0.553 nan 8.270 nan 0.000 0.462 33 I N 3.408 123.969 120.570 -0.015 0.000 2.533 33 I HA 0.428 4.601 4.170 0.005 0.000 0.290 33 I C -0.403 175.635 176.117 -0.131 0.000 1.056 33 I CA -0.948 60.288 61.300 -0.107 0.000 1.057 33 I CB 2.363 40.313 38.000 -0.084 0.000 1.240 33 I HN 0.464 nan 8.210 nan 0.000 0.423 34 I N 7.000 127.453 120.570 -0.194 0.000 2.420 34 I HA 0.350 4.523 4.170 0.005 0.000 0.282 34 I C -2.504 173.512 176.117 -0.169 0.000 1.019 34 I CA -1.905 59.312 61.300 -0.139 0.000 1.130 34 I CB 1.682 39.622 38.000 -0.100 0.000 1.262 34 I HN 0.141 nan 8.210 nan 0.000 0.454 35 P HA 0.223 nan 4.420 nan 0.000 0.271 35 P C -0.413 176.831 177.300 -0.093 0.000 1.216 35 P CA 0.018 63.060 63.100 -0.097 0.000 0.776 35 P CB 0.796 32.468 31.700 -0.046 0.000 0.881 36 I N 3.480 123.995 120.570 -0.092 0.000 2.315 36 I HA 0.143 4.316 4.170 0.005 0.000 0.291 36 I C 1.258 177.323 176.117 -0.086 0.000 1.006 36 I CA -0.120 61.101 61.300 -0.133 0.000 1.265 36 I CB 0.763 38.631 38.000 -0.220 0.000 1.387 36 I HN 0.275 nan 8.210 nan 0.000 0.475 37 L N 5.940 127.112 121.223 -0.084 0.000 2.513 37 L HA 0.462 4.805 4.340 0.005 0.000 0.222 37 L C 0.996 177.832 176.870 -0.058 0.000 1.096 37 L CA 0.031 54.842 54.840 -0.049 0.000 0.857 37 L CB -0.078 41.960 42.059 -0.035 0.000 1.026 37 L HN 0.848 nan 8.230 nan 0.000 0.469 38 G N -1.107 107.638 108.800 -0.091 0.000 2.350 38 G HA2 0.425 4.388 3.960 0.005 0.000 0.276 38 G HA3 0.425 4.388 3.960 0.005 0.000 0.276 38 G C -0.781 174.064 174.900 -0.091 0.000 1.313 38 G CA -0.116 44.935 45.100 -0.082 0.000 0.903 38 G HN 0.313 nan 8.290 nan 0.000 0.490 39 G N -1.604 107.155 108.800 -0.069 0.000 2.340 39 G HA2 0.530 4.493 3.960 0.005 0.000 0.282 39 G HA3 0.530 4.493 3.960 0.005 0.000 0.282 39 G C -1.654 173.206 174.900 -0.067 0.000 1.312 39 G CA 0.181 45.240 45.100 -0.069 0.000 0.942 39 G HN 1.023 nan 8.290 nan 0.000 0.495 40 E N -1.298 118.853 120.200 -0.082 0.000 2.383 40 E HA 0.588 4.941 4.350 0.005 0.000 0.275 40 E C -1.329 175.165 176.600 -0.176 0.000 0.918 40 E CA -0.774 55.560 56.400 -0.110 0.000 0.764 40 E CB 2.944 32.596 29.700 -0.080 0.000 1.252 40 E HN 0.511 nan 8.360 nan 0.000 0.449 41 V N 1.781 121.525 119.914 -0.284 0.000 2.540 41 V HA 0.502 4.625 4.120 0.005 0.000 0.302 41 V C -0.315 175.601 176.094 -0.298 0.000 1.035 41 V CA -0.608 61.434 62.300 -0.429 0.000 0.873 41 V CB 1.894 33.103 31.823 -1.024 0.000 0.992 41 V HN 0.512 nan 8.190 nan 0.000 0.428 42 K N 2.347 122.647 120.400 -0.166 0.000 2.543 42 K HA 0.748 5.071 4.320 0.005 0.000 0.255 42 K C -0.428 176.197 176.600 0.042 0.000 0.934 42 K CA -0.188 56.056 56.287 -0.072 0.000 0.810 42 K CB 2.418 34.900 32.500 -0.031 0.000 1.315 42 K HN 0.965 nan 8.250 nan 0.000 0.433 43 G N 1.609 110.434 108.800 0.040 0.000 2.561 43 G HA2 0.192 4.155 3.960 0.005 0.000 0.310 43 G HA3 0.192 4.155 3.960 0.005 0.000 0.310 43 G C -1.526 173.414 174.900 0.065 0.000 1.292 43 G CA -0.753 44.406 45.100 0.098 0.000 0.811 43 G HN 0.488 nan 8.290 nan 0.000 0.482 44 E N 0.248 120.489 120.200 0.067 0.000 2.257 44 E HA 0.403 4.757 4.350 0.005 0.000 0.278 44 E C 0.986 177.608 176.600 0.037 0.000 1.049 44 E CA 0.737 57.160 56.400 0.039 0.000 0.876 44 E CB 1.000 30.712 29.700 0.020 0.000 1.035 44 E HN 1.513 nan 8.360 nan 0.000 0.419 45 G N 3.797 112.613 108.800 0.026 0.000 2.225 45 G HA2 -0.291 3.672 3.960 0.005 0.000 0.267 45 G HA3 -0.291 3.672 3.960 0.005 0.000 0.267 45 G C 0.010 174.973 174.900 0.106 0.000 1.024 45 G CA 0.528 45.649 45.100 0.035 0.000 0.784 45 G HN 0.558 nan 8.290 nan 0.000 0.507 46 I N -0.425 120.186 120.570 0.069 0.000 2.627 46 I HA 0.623 4.796 4.170 0.005 0.000 0.288 46 I C -0.838 175.221 176.117 -0.097 0.000 1.202 46 I CA -0.533 60.780 61.300 0.022 0.000 1.050 46 I CB 2.027 39.972 38.000 -0.092 0.000 1.264 46 I HN 0.230 nan 8.210 nan 0.000 0.429 47 S N 5.087 120.725 115.700 -0.102 0.000 2.736 47 S HA 0.887 5.360 4.470 0.005 0.000 0.285 47 S C -0.768 173.746 174.600 -0.143 0.000 1.163 47 S CA -0.028 58.098 58.200 -0.122 0.000 1.025 47 S CB 1.220 64.386 63.200 -0.056 0.000 1.030 47 S HN 0.975 nan 8.310 nan 0.000 0.486 48 G N 2.052 110.726 108.800 -0.209 0.000 2.725 48 G HA2 0.623 4.586 3.960 0.005 0.000 0.288 48 G HA3 0.623 4.586 3.960 0.005 0.000 0.288 48 G C -1.787 173.037 174.900 -0.126 0.000 1.399 48 G CA -0.616 44.391 45.100 -0.155 0.000 0.859 48 G HN 0.731 nan 8.290 nan 0.000 0.479 49 Q N 0.449 120.227 119.800 -0.036 0.000 2.330 49 Q HA 0.544 4.887 4.340 0.005 0.000 0.269 49 Q C -1.058 174.959 176.000 0.028 0.000 1.022 49 Q CA -0.600 55.188 55.803 -0.025 0.000 0.796 49 Q CB 2.283 31.012 28.738 -0.015 0.000 1.271 49 Q HN 0.346 nan 8.270 nan 0.000 0.450 50 V N 5.248 125.167 119.914 0.007 0.000 2.572 50 V HA 0.087 4.210 4.120 0.005 0.000 0.291 50 V C 0.559 176.626 176.094 -0.046 0.000 1.039 50 V CA -0.011 62.319 62.300 0.049 0.000 1.055 50 V CB 0.549 32.377 31.823 0.008 0.000 0.969 50 V HN 0.762 nan 8.190 nan 0.000 0.482 51 L N 7.615 128.758 121.223 -0.134 0.000 2.417 51 L HA 0.294 4.637 4.340 0.005 0.000 0.268 51 L C -1.480 175.160 176.870 -0.385 0.000 1.158 51 L CA -1.495 53.174 54.840 -0.285 0.000 0.819 51 L CB 0.688 42.486 42.059 -0.437 0.000 1.112 51 L HN 0.486 nan 8.230 nan 0.000 0.458 52 P HA 0.042 nan 4.420 nan 0.000 0.249 52 P C -1.045 176.309 177.300 0.090 0.000 1.686 52 P CA 0.343 63.424 63.100 -0.031 0.000 0.873 52 P CB -0.717 31.021 31.700 0.064 0.000 1.828 53 F N -3.120 116.870 119.950 0.066 0.000 2.817 53 F HA 0.760 5.290 4.527 0.005 0.000 0.317 53 F C -0.020 175.848 175.800 0.114 0.000 1.168 53 F CA -0.713 57.332 58.000 0.074 0.000 0.911 53 F CB 0.512 39.557 39.000 0.075 0.000 1.337 53 F HN 0.234 nan 8.300 nan 0.000 0.464 54 G N 0.034 109.109 108.800 0.458 0.000 2.566 54 G HA2 0.600 4.563 3.960 0.005 0.000 0.599 54 G HA3 0.600 4.563 3.960 0.005 0.000 0.599 54 G C -1.330 173.648 174.900 0.129 0.000 1.292 54 G CA -0.074 45.240 45.100 0.358 0.000 0.922 54 G HN 2.784 nan 8.290 nan 0.000 0.514 55 A N -0.700 122.146 122.820 0.042 0.000 2.597 55 A HA 0.676 4.999 4.320 0.005 0.000 0.292 55 A C -1.555 175.808 177.584 -0.368 0.000 1.057 55 A CA 0.375 52.232 52.037 -0.299 0.000 0.674 55 A CB 1.839 20.447 19.000 -0.653 0.000 1.278 55 A HN 1.385 nan 8.150 nan 0.000 0.416 56 D N 0.610 120.788 120.400 -0.370 0.000 2.274 56 D HA 0.614 5.257 4.640 0.005 0.000 0.239 56 D C -1.282 174.788 176.300 -0.384 0.000 1.104 56 D CA 0.084 53.957 54.000 -0.211 0.000 0.840 56 D CB 0.316 41.081 40.800 -0.057 0.000 1.100 56 D HN 0.224 nan 8.370 nan 0.000 0.477 57 F N 2.628 122.622 119.950 0.073 0.000 2.391 57 F HA 0.348 4.877 4.527 0.004 0.000 0.359 57 F C 0.925 176.752 175.800 0.044 0.000 1.122 57 F CA -0.593 57.440 58.000 0.055 0.000 1.120 57 F CB 0.993 40.028 39.000 0.058 0.000 1.142 57 F HN 0.052 nan 8.300 nan 0.000 0.483 58 Q N 3.507 123.395 119.800 0.148 0.000 2.387 58 Q HA 0.709 5.052 4.340 0.005 0.000 0.273 58 Q C -1.009 175.037 176.000 0.075 0.000 1.089 58 Q CA -0.993 54.863 55.803 0.088 0.000 0.824 58 Q CB 3.375 32.132 28.738 0.032 0.000 1.367 58 Q HN 0.568 nan 8.270 nan 0.000 0.443 59 I N 2.318 122.919 120.570 0.052 0.000 2.418 59 I HA 0.387 4.561 4.170 0.005 0.000 0.287 59 I C -0.680 175.446 176.117 0.014 0.000 1.008 59 I CA -0.699 60.621 61.300 0.033 0.000 1.104 59 I CB 1.543 39.560 38.000 0.029 0.000 1.264 59 I HN 0.429 nan 8.210 nan 0.000 0.438 60 I N 6.426 127.003 120.570 0.011 0.000 2.312 60 I HA 0.324 4.497 4.170 0.005 0.000 0.291 60 I C 0.533 176.652 176.117 0.002 0.000 1.031 60 I CA -0.418 60.886 61.300 0.005 0.000 1.293 60 I CB 0.543 38.549 38.000 0.009 0.000 1.403 60 I HN 0.500 nan 8.210 nan 0.000 0.484 61 R N 6.743 127.236 120.500 -0.011 0.000 2.637 61 R HA 0.208 4.551 4.340 0.005 0.000 0.269 61 R C -1.518 174.780 176.300 -0.004 0.000 1.089 61 R CA -1.340 54.748 56.100 -0.020 0.000 1.177 61 R CB 0.155 30.421 30.300 -0.057 0.000 1.091 61 R HN 0.319 nan 8.270 nan 0.000 0.540 62 P HA -0.122 nan 4.420 nan 0.000 0.222 62 P C 0.182 177.497 177.300 0.026 0.000 1.147 62 P CA 1.101 64.207 63.100 0.010 0.000 0.790 62 P CB 0.059 31.762 31.700 0.005 0.000 0.780 63 N N -0.454 118.262 118.700 0.027 0.000 2.383 63 N HA -0.071 4.672 4.740 0.005 0.000 0.192 63 N C 0.401 176.013 175.510 0.169 0.000 1.141 63 N CA 0.322 53.424 53.050 0.087 0.000 0.851 63 N CB -0.728 37.805 38.487 0.077 0.000 0.976 63 N HN 0.068 nan 8.380 nan 0.000 0.465 64 E N -2.057 118.206 120.200 0.104 0.000 4.129 64 E HA -0.193 4.160 4.350 0.005 0.000 0.354 64 E C -0.472 176.231 176.600 0.172 0.000 0.673 64 E CA 0.272 56.746 56.400 0.124 0.000 1.347 64 E CB -1.763 28.014 29.700 0.127 0.000 1.722 64 E HN 0.312 nan 8.360 nan 0.000 0.410 65 L N 2.184 123.478 121.223 0.118 0.000 2.540 65 L HA 0.165 4.508 4.340 0.005 0.000 0.276 65 L C 0.195 177.058 176.870 -0.012 0.000 1.212 65 L CA 0.746 55.578 54.840 -0.012 0.000 0.893 65 L CB 0.156 41.907 42.059 -0.513 0.000 1.138 65 L HN 0.079 nan 8.230 nan 0.000 0.491 66 I N 5.166 125.741 120.570 0.008 0.000 2.339 66 I HA 0.263 4.436 4.170 0.005 0.000 0.290 66 I C 0.050 176.161 176.117 -0.009 0.000 0.994 66 I CA -0.523 60.767 61.300 -0.016 0.000 1.191 66 I CB 1.094 39.062 38.000 -0.052 0.000 1.343 66 I HN 0.594 nan 8.210 nan 0.000 0.458 67 E N 7.212 127.415 120.200 0.005 0.000 2.194 67 E HA 0.423 4.776 4.350 0.005 0.000 0.284 67 E C -1.052 175.581 176.600 0.055 0.000 1.035 67 E CA -0.457 55.962 56.400 0.030 0.000 0.836 67 E CB 1.182 30.897 29.700 0.025 0.000 1.070 67 E HN 0.411 nan 8.360 nan 0.000 0.401 68 L N 2.276 123.548 121.223 0.082 0.000 2.334 68 L HA 0.545 4.888 4.340 0.005 0.000 0.275 68 L C 0.085 177.036 176.870 0.135 0.000 1.036 68 L CA -0.595 54.312 54.840 0.112 0.000 0.807 68 L CB 1.135 43.287 42.059 0.155 0.000 1.231 68 L HN 0.536 nan 8.230 nan 0.000 0.438 69 E N 1.680 121.983 120.200 0.171 0.000 2.738 69 E HA 0.510 4.863 4.350 0.005 0.000 0.347 69 E C -1.546 175.232 176.600 0.296 0.000 1.077 69 E CA -0.279 56.242 56.400 0.203 0.000 0.755 69 E CB 1.172 30.989 29.700 0.195 0.000 1.576 69 E HN 0.756 nan 8.360 nan 0.000 0.379 70 A N 3.728 126.703 122.820 0.258 0.000 2.305 70 A HA 0.686 5.009 4.320 0.005 0.000 0.322 70 A C -0.621 177.180 177.584 0.362 0.000 1.187 70 A CA -0.591 51.641 52.037 0.325 0.000 0.825 70 A CB 0.858 20.057 19.000 0.332 0.000 1.164 70 A HN 0.415 nan 8.150 nan 0.000 0.498 71 K N 1.727 122.407 120.400 0.467 0.000 2.507 71 K HA 0.592 4.915 4.320 0.005 0.000 0.252 71 K C -1.470 175.450 176.600 0.533 0.000 0.943 71 K CA -0.332 56.198 56.287 0.405 0.000 0.808 71 K CB 1.693 34.472 32.500 0.464 0.000 1.142 71 K HN 0.823 nan 8.250 nan 0.000 0.426 72 Y N -0.572 119.866 120.300 0.231 0.000 2.958 72 Y HA 0.813 5.366 4.550 0.004 0.000 0.315 72 Y C -1.671 174.332 175.900 0.171 0.000 1.541 72 Y CA -1.547 56.655 58.100 0.169 0.000 1.087 72 Y CB 0.988 39.465 38.460 0.029 0.000 1.593 72 Y HN 0.452 nan 8.280 nan 0.000 0.446 73 A N 0.663 123.564 122.820 0.135 0.000 2.587 73 A HA 0.817 5.140 4.320 0.005 0.000 0.293 73 A C -1.874 175.761 177.584 0.086 0.000 1.087 73 A CA -0.650 51.401 52.037 0.023 0.000 0.692 73 A CB 1.300 20.362 19.000 0.104 0.000 1.291 73 A HN 1.164 nan 8.150 nan 0.000 0.407 74 F N -0.617 119.302 119.950 -0.051 0.000 2.588 74 F HA 0.855 5.384 4.527 0.005 0.000 0.314 74 F C -0.464 175.257 175.800 -0.132 0.000 1.069 74 F CA -0.799 57.145 58.000 -0.093 0.000 0.931 74 F CB 1.676 40.613 39.000 -0.106 0.000 1.260 74 F HN 0.635 nan 8.300 nan 0.000 0.465 75 E N 1.648 121.912 120.200 0.106 0.000 2.176 75 E HA 0.385 4.738 4.350 0.005 0.000 0.267 75 E C -0.732 175.884 176.600 0.026 0.000 0.893 75 E CA -0.829 55.570 56.400 -0.002 0.000 0.761 75 E CB 1.670 31.369 29.700 -0.000 0.000 1.133 75 E HN 0.907 nan 8.360 nan 0.000 0.409 76 T N 0.881 115.383 114.554 -0.087 0.000 2.849 76 T HA 0.046 4.399 4.350 0.005 0.000 0.284 76 T C 1.049 175.710 174.700 -0.065 0.000 1.004 76 T CA -0.257 61.770 62.100 -0.121 0.000 1.021 76 T CB 0.920 69.595 68.868 -0.322 0.000 1.013 76 T HN 0.551 nan 8.240 nan 0.000 0.527 77 D N 0.248 120.625 120.400 -0.038 0.000 2.309 77 D HA -0.136 4.507 4.640 0.005 0.000 0.212 77 D C 0.992 177.301 176.300 0.015 0.000 0.968 77 D CA 1.015 55.011 54.000 -0.007 0.000 0.882 77 D CB -0.310 40.488 40.800 -0.003 0.000 0.918 77 D HN 0.794 nan 8.370 nan 0.000 0.503 78 D N -1.584 118.828 120.400 0.020 0.000 2.395 78 D HA 0.224 4.867 4.640 0.005 0.000 0.213 78 D C 1.455 177.808 176.300 0.088 0.000 1.110 78 D CA 0.284 54.322 54.000 0.064 0.000 0.835 78 D CB 0.162 41.018 40.800 0.094 0.000 0.965 78 D HN 0.329 nan 8.370 nan 0.000 0.505 79 G N -0.283 108.531 108.800 0.023 0.000 2.175 79 G HA2 0.005 3.968 3.960 0.005 0.000 0.182 79 G HA3 0.005 3.968 3.960 0.005 0.000 0.182 79 G C 0.351 175.314 174.900 0.105 0.000 1.003 79 G CA -0.111 45.038 45.100 0.082 0.000 0.666 79 G HN 0.708 nan 8.290 nan 0.000 0.506 80 A N -0.013 122.745 122.820 -0.103 0.000 2.354 80 A HA 0.733 5.056 4.320 0.005 0.000 0.269 80 A C 0.313 177.781 177.584 -0.193 0.000 1.109 80 A CA 0.027 51.978 52.037 -0.144 0.000 0.800 80 A CB 1.210 19.886 19.000 -0.539 0.000 1.045 80 A HN 1.102 nan 8.150 nan 0.000 0.489 81 V N 3.426 123.260 119.914 -0.134 0.000 2.370 81 V HA 0.401 4.525 4.120 0.005 0.000 0.283 81 V C -0.370 175.551 176.094 -0.288 0.000 1.023 81 V CA -0.363 61.830 62.300 -0.179 0.000 0.857 81 V CB 1.375 33.166 31.823 -0.053 0.000 0.985 81 V HN 0.611 nan 8.190 nan 0.000 0.443 82 V N 5.533 125.112 119.914 -0.558 0.000 2.378 82 V HA 0.324 4.447 4.120 0.005 0.000 0.288 82 V C -0.695 175.124 176.094 -0.459 0.000 1.016 82 V CA -0.871 61.019 62.300 -0.683 0.000 0.840 82 V CB 1.449 32.404 31.823 -1.446 0.000 0.994 82 V HN 0.764 nan 8.190 nan 0.000 0.431 83 Y N 5.999 126.127 120.300 -0.285 0.000 2.359 83 Y HA 0.583 5.137 4.550 0.006 0.000 0.334 83 Y C -0.336 175.451 175.900 -0.189 0.000 1.058 83 Y CA -0.595 57.397 58.100 -0.180 0.000 1.244 83 Y CB 1.239 39.647 38.460 -0.086 0.000 1.187 83 Y HN 0.400 nan 8.280 nan 0.000 0.510 84 V N 6.914 126.424 119.914 -0.674 0.000 2.417 84 V HA 0.322 4.446 4.120 0.005 0.000 0.291 84 V C -0.567 174.961 176.094 -0.943 0.000 1.024 84 V CA -1.026 60.781 62.300 -0.822 0.000 0.861 84 V CB 1.485 32.766 31.823 -0.903 0.000 0.985 84 V HN 0.768 nan 8.190 nan 0.000 0.436 85 E N 3.530 123.253 120.200 -0.796 0.000 2.145 85 E HA 0.362 4.715 4.350 0.005 0.000 0.262 85 E C -0.931 175.487 176.600 -0.303 0.000 0.883 85 E CA -0.470 55.658 56.400 -0.454 0.000 0.748 85 E CB 0.954 30.417 29.700 -0.395 0.000 1.140 85 E HN 0.650 nan 8.360 nan 0.000 0.417 86 N N 3.578 122.209 118.700 -0.115 0.000 2.511 86 N HA 0.261 5.004 4.740 0.005 0.000 0.249 86 N C -1.727 173.819 175.510 0.061 0.000 0.971 86 N CA -0.359 52.677 53.050 -0.023 0.000 0.938 86 N CB 1.252 39.806 38.487 0.111 0.000 1.131 86 N HN 0.106 nan 8.380 nan 0.000 0.505 87 V N 1.864 121.799 119.914 0.034 0.000 2.495 87 V HA 0.978 5.101 4.120 0.005 0.000 0.298 87 V C 0.792 176.939 176.094 0.088 0.000 1.031 87 V CA -0.398 61.943 62.300 0.068 0.000 0.871 87 V CB 1.080 32.928 31.823 0.042 0.000 0.988 87 V HN 0.764 nan 8.190 nan 0.000 0.432 88 G N 3.887 112.759 108.800 0.121 0.000 2.450 88 G HA2 0.666 4.629 3.960 0.005 0.000 0.273 88 G HA3 0.666 4.629 3.960 0.005 0.000 0.273 88 G C -1.506 173.487 174.900 0.155 0.000 1.221 88 G CA -0.062 45.126 45.100 0.146 0.000 0.900 88 G HN 1.056 nan 8.290 nan 0.000 0.483 89 I N -2.331 118.363 120.570 0.207 0.000 2.802 89 I HA 0.900 5.073 4.170 0.005 0.000 0.298 89 I C -0.959 175.280 176.117 0.204 0.000 1.176 89 I CA -1.237 60.170 61.300 0.178 0.000 1.025 89 I CB 2.650 40.753 38.000 0.172 0.000 1.243 89 I HN 0.634 nan 8.210 nan 0.000 0.424 90 R N 4.606 125.139 120.500 0.054 0.000 2.513 90 R HA 0.705 5.048 4.340 0.005 0.000 0.301 90 R C -2.282 174.133 176.300 0.192 0.000 0.968 90 R CA -0.409 55.676 56.100 -0.025 0.000 0.872 90 R CB 1.893 31.866 30.300 -0.544 0.000 1.177 90 R HN 0.855 nan 8.270 nan 0.000 0.444 91 F N 2.089 122.087 119.950 0.081 0.000 2.754 91 F HA 0.793 5.320 4.527 -0.000 0.000 0.320 91 F C -0.417 175.427 175.800 0.074 0.000 1.156 91 F CA -0.141 57.895 58.000 0.061 0.000 0.950 91 F CB 2.507 41.543 39.000 0.060 0.000 1.388 91 F HN 0.728 nan 8.300 nan 0.000 0.485 92 G N 1.451 109.912 108.800 -0.565 0.000 2.359 92 G HA2 0.275 4.238 3.960 0.005 0.000 0.293 92 G HA3 0.275 4.238 3.960 0.005 0.000 0.293 92 G C -3.311 171.263 174.900 -0.544 0.000 1.300 92 G CA -1.059 43.791 45.100 -0.417 0.000 0.888 92 G HN 0.366 nan 8.290 nan 0.000 0.541 93 P HA 0.214 nan 4.420 nan 0.000 0.262 93 P C 1.574 178.771 177.300 -0.171 0.000 1.182 93 P CA 0.305 63.273 63.100 -0.220 0.000 0.761 93 P CB 0.912 32.536 31.700 -0.127 0.000 0.795 94 V N 1.889 121.723 119.914 -0.133 0.000 2.332 94 V HA -0.291 3.832 4.120 0.005 0.000 0.248 94 V C 1.762 177.829 176.094 -0.045 0.000 1.055 94 V CA 1.703 63.963 62.300 -0.067 0.000 1.038 94 V CB -1.459 30.349 31.823 -0.026 0.000 0.651 94 V HN 0.457 nan 8.190 nan 0.000 0.450 95 E N 0.730 120.904 120.200 -0.044 0.000 2.097 95 E HA -0.193 4.160 4.350 0.005 0.000 0.196 95 E C 2.188 178.769 176.600 -0.032 0.000 1.000 95 E CA 2.042 58.423 56.400 -0.031 0.000 0.804 95 E CB -0.340 29.343 29.700 -0.029 0.000 0.740 95 E HN 0.632 nan 8.360 nan 0.000 0.454 96 L N 0.403 121.600 121.223 -0.044 0.000 2.109 96 L HA -0.136 4.207 4.340 0.005 0.000 0.207 96 L C 2.400 179.247 176.870 -0.038 0.000 1.086 96 L CA 0.569 55.386 54.840 -0.038 0.000 0.760 96 L CB -0.352 41.681 42.059 -0.044 0.000 0.910 96 L HN 0.158 nan 8.230 nan 0.000 0.437 97 L N -0.394 120.801 121.223 -0.047 0.000 2.042 97 L HA -0.234 4.109 4.340 0.005 0.000 0.210 97 L C 2.823 179.679 176.870 -0.024 0.000 1.076 97 L CA 1.455 56.274 54.840 -0.035 0.000 0.749 97 L CB -0.611 41.436 42.059 -0.019 0.000 0.893 97 L HN 0.222 nan 8.230 nan 0.000 0.432 98 R N 0.026 120.515 120.500 -0.019 0.000 2.081 98 R HA -0.150 4.193 4.340 0.005 0.000 0.235 98 R C 2.390 178.683 176.300 -0.012 0.000 1.131 98 R CA 1.157 57.249 56.100 -0.012 0.000 0.960 98 R CB -0.232 30.063 30.300 -0.009 0.000 0.856 98 R HN 0.259 nan 8.270 nan 0.000 0.436 99 K N 0.726 121.117 120.400 -0.014 0.000 2.044 99 K HA -0.182 4.141 4.320 0.005 0.000 0.210 99 K C 2.069 178.664 176.600 -0.009 0.000 1.049 99 K CA 1.458 57.740 56.287 -0.009 0.000 0.927 99 K CB -0.195 32.299 32.500 -0.009 0.000 0.713 99 K HN 0.171 nan 8.250 nan 0.000 0.443 100 L N 0.642 121.855 121.223 -0.017 0.000 2.046 100 L HA -0.215 4.128 4.340 0.005 0.000 0.208 100 L C 2.475 179.334 176.870 -0.019 0.000 1.077 100 L CA 1.320 56.147 54.840 -0.021 0.000 0.747 100 L CB -0.327 41.707 42.059 -0.043 0.000 0.896 100 L HN 0.177 nan 8.230 nan 0.000 0.432 101 K N 0.058 120.446 120.400 -0.019 0.000 2.103 101 K HA -0.172 4.151 4.320 0.005 0.000 0.207 101 K C 1.936 178.532 176.600 -0.008 0.000 1.048 101 K CA 1.363 57.641 56.287 -0.015 0.000 0.930 101 K CB -0.015 32.478 32.500 -0.012 0.000 0.716 101 K HN 0.277 nan 8.250 nan 0.000 0.444 102 R N -0.658 119.839 120.500 -0.005 0.000 2.319 102 R HA 0.032 4.376 4.340 0.005 0.000 0.204 102 R C 0.877 177.179 176.300 0.003 0.000 0.954 102 R CA 0.540 56.639 56.100 -0.001 0.000 1.066 102 R CB 0.380 30.680 30.300 -0.001 0.000 0.991 102 R HN 0.382 nan 8.270 nan 0.000 0.486 103 G N 1.649 110.451 108.800 0.004 0.000 2.155 103 G HA2 -0.313 3.650 3.960 0.005 0.000 0.257 103 G HA3 -0.313 3.650 3.960 0.005 0.000 0.257 103 G C -0.273 174.639 174.900 0.020 0.000 0.983 103 G CA 0.040 45.148 45.100 0.013 0.000 0.676 103 G HN 0.423 nan 8.290 nan 0.000 0.528 104 E N 1.690 121.899 120.200 0.014 0.000 2.313 104 E HA 0.352 4.705 4.350 0.005 0.000 0.276 104 E C -2.016 174.600 176.600 0.028 0.000 1.031 104 E CA -1.665 54.746 56.400 0.018 0.000 0.857 104 E CB 1.075 30.780 29.700 0.009 0.000 1.040 104 E HN 0.224 nan 8.360 nan 0.000 0.408 105 P HA 0.007 nan 4.420 nan 0.000 0.267 105 P C -0.733 176.592 177.300 0.043 0.000 1.205 105 P CA 0.094 63.233 63.100 0.064 0.000 0.765 105 P CB 0.705 32.445 31.700 0.066 0.000 0.828 106 V N 3.124 123.062 119.914 0.040 0.000 2.735 106 V HA 0.212 4.335 4.120 0.005 0.000 0.310 106 V C 0.344 176.455 176.094 0.029 0.000 1.061 106 V CA -0.746 61.566 62.300 0.021 0.000 0.913 106 V CB 2.125 33.948 31.823 -0.000 0.000 1.005 106 V HN 0.539 nan 8.190 nan 0.000 0.428 107 D N 5.562 125.978 120.400 0.028 0.000 2.450 107 D HA 0.104 4.747 4.640 0.005 0.000 0.247 107 D C -1.430 174.883 176.300 0.022 0.000 1.162 107 D CA -1.164 52.856 54.000 0.033 0.000 0.879 107 D CB 2.132 42.948 40.800 0.027 0.000 1.163 107 D HN 0.259 nan 8.370 nan 0.000 0.472 108 P HA -0.114 nan 4.420 nan 0.000 0.220 108 P C 0.988 178.306 177.300 0.030 0.000 1.148 108 P CA 0.894 64.004 63.100 0.017 0.000 0.803 108 P CB 0.301 32.002 31.700 0.003 0.000 0.782 109 K N -0.003 120.413 120.400 0.026 0.000 2.281 109 K HA -0.067 4.256 4.320 0.005 0.000 0.203 109 K C 1.652 178.273 176.600 0.035 0.000 1.046 109 K CA 1.529 57.832 56.287 0.027 0.000 0.938 109 K CB -0.357 32.154 32.500 0.020 0.000 0.737 109 K HN 0.193 nan 8.250 nan 0.000 0.458 110 V N -1.567 118.365 119.914 0.029 0.000 3.647 110 V HA 0.180 4.304 4.120 0.005 0.000 0.279 110 V C 0.474 176.587 176.094 0.031 0.000 1.314 110 V CA -0.087 62.227 62.300 0.023 0.000 1.125 110 V CB -0.086 31.739 31.823 0.004 0.000 0.907 110 V HN -0.039 nan 8.190 nan 0.000 0.434 111 I N 1.062 121.664 120.570 0.054 0.000 2.354 111 I HA 0.376 4.549 4.170 0.005 0.000 0.292 111 I C -0.574 175.638 176.117 0.159 0.000 0.989 111 I CA -1.219 60.129 61.300 0.081 0.000 1.188 111 I CB 1.239 39.274 38.000 0.059 0.000 1.342 111 I HN 0.261 nan 8.210 nan 0.000 0.457 112 Y N 7.495 127.846 120.300 0.084 0.000 2.486 112 Y HA 0.258 4.812 4.550 0.006 0.000 0.348 112 Y C -0.943 175.103 175.900 0.244 0.000 1.000 112 Y CA 0.016 58.203 58.100 0.144 0.000 1.253 112 Y CB 0.403 38.948 38.460 0.142 0.000 1.140 112 Y HN 0.439 nan 8.280 nan 0.000 0.526 113 F N 8.376 128.127 119.950 -0.332 0.000 2.949 113 F HA 0.495 5.024 4.527 0.003 0.000 0.376 113 F C -1.334 174.302 175.800 -0.273 0.000 1.205 113 F CA -0.919 56.966 58.000 -0.193 0.000 1.155 113 F CB 0.281 39.232 39.000 -0.082 0.000 1.495 113 F HN 0.425 nan 8.300 nan 0.000 0.551 114 R N 2.843 123.350 120.500 0.011 0.000 2.686 114 R HA 0.571 4.914 4.340 0.005 0.000 0.283 114 R C -0.681 175.659 176.300 0.067 0.000 0.978 114 R CA -0.604 55.426 56.100 -0.116 0.000 0.897 114 R CB 2.096 32.223 30.300 -0.289 0.000 1.192 114 R HN 0.642 nan 8.270 nan 0.000 0.457 115 T N -1.814 112.756 114.554 0.027 0.000 2.841 115 T HA 0.504 4.857 4.350 0.005 0.000 0.296 115 T C -0.649 174.078 174.700 0.046 0.000 1.166 115 T CA -1.011 61.128 62.100 0.065 0.000 1.007 115 T CB 2.659 71.562 68.868 0.059 0.000 1.253 115 T HN 0.471 nan 8.240 nan 0.000 0.511 116 R N 1.920 122.442 120.500 0.038 0.000 2.310 116 R HA 0.423 4.766 4.340 0.005 0.000 0.316 116 R C -2.829 173.438 176.300 -0.054 0.000 1.004 116 R CA -2.237 53.876 56.100 0.022 0.000 0.900 116 R CB 1.323 31.641 30.300 0.030 0.000 1.152 116 R HN 0.502 nan 8.270 nan 0.000 0.513 117 P HA 0.225 nan 4.420 nan 0.000 0.287 117 P C -1.094 175.824 177.300 -0.636 0.000 1.281 117 P CA -0.328 62.538 63.100 -0.390 0.000 0.781 117 P CB 1.089 32.560 31.700 -0.382 0.000 0.903 118 R N 3.114 123.190 120.500 -0.707 0.000 2.532 118 R HA 0.631 4.974 4.340 0.005 0.000 0.295 118 R C -0.874 174.856 176.300 -0.950 0.000 0.968 118 R CA -0.564 55.174 56.100 -0.603 0.000 0.916 118 R CB 0.639 30.760 30.300 -0.298 0.000 1.124 118 R HN 0.292 nan 8.270 nan 0.000 0.463 119 F N 1.065 120.916 119.950 -0.166 0.000 2.546 119 F HA 0.422 4.952 4.527 0.005 0.000 0.320 119 F C -0.135 175.578 175.800 -0.144 0.000 1.076 119 F CA -0.746 57.111 58.000 -0.239 0.000 0.928 119 F CB 2.141 40.973 39.000 -0.279 0.000 1.189 119 F HN 0.332 nan 8.300 nan 0.000 0.465 120 E N 0.877 121.110 120.200 0.054 0.000 2.246 120 E HA 0.547 4.900 4.350 0.005 0.000 0.266 120 E C -1.122 175.503 176.600 0.042 0.000 0.880 120 E CA -0.719 55.736 56.400 0.092 0.000 0.762 120 E CB 2.612 32.433 29.700 0.202 0.000 1.180 120 E HN 0.572 nan 8.360 nan 0.000 0.416 121 T N 0.504 115.075 114.554 0.027 0.000 2.932 121 T HA 0.447 4.800 4.350 0.005 0.000 0.318 121 T C 0.416 175.149 174.700 0.054 0.000 1.265 121 T CA -0.168 61.936 62.100 0.006 0.000 1.036 121 T CB 1.453 70.284 68.868 -0.062 0.000 1.209 121 T HN 0.499 nan 8.240 nan 0.000 0.484 122 G N 1.126 109.963 108.800 0.061 0.000 2.662 122 G HA2 0.071 4.035 3.960 0.005 0.000 0.212 122 G HA3 0.071 4.035 3.960 0.005 0.000 0.212 122 G C 0.645 175.604 174.900 0.098 0.000 1.141 122 G CA 0.077 45.215 45.100 0.064 0.000 0.797 122 G HN 0.821 nan 8.290 nan 0.000 0.531 123 H N 1.724 120.831 119.070 0.062 0.000 3.070 123 H HA 0.045 4.605 4.556 0.005 0.000 0.313 123 H C -1.367 174.042 175.328 0.135 0.000 0.997 123 H CA -1.028 55.090 56.048 0.117 0.000 1.438 123 H CB 1.753 31.635 29.762 0.200 0.000 1.455 123 H HN -0.007 nan 8.280 nan 0.000 0.575 124 P HA -0.150 nan 4.420 nan 0.000 0.219 124 P C 1.229 178.656 177.300 0.213 0.000 1.146 124 P CA 1.336 64.505 63.100 0.115 0.000 0.808 124 P CB 0.182 31.880 31.700 -0.002 0.000 0.779 125 N N -2.047 116.870 118.700 0.362 0.000 2.424 125 N HA -0.059 4.684 4.740 0.005 0.000 0.178 125 N C 0.358 175.759 175.510 -0.182 0.000 1.060 125 N CA 0.417 53.469 53.050 0.004 0.000 0.901 125 N CB 0.153 38.516 38.487 -0.207 0.000 0.979 125 N HN 0.176 nan 8.380 nan 0.000 0.451 126 Y N -0.166 120.282 120.300 0.247 0.000 2.612 126 Y HA 0.258 4.810 4.550 0.005 0.000 0.250 126 Y C 1.594 177.455 175.900 -0.065 0.000 1.175 126 Y CA -0.461 57.654 58.100 0.024 0.000 1.205 126 Y CB 0.430 38.797 38.460 -0.154 0.000 1.201 126 Y HN -0.052 nan 8.280 nan 0.000 0.532 127 Q N 1.023 120.955 119.800 0.220 0.000 2.152 127 Q HA -0.199 4.144 4.340 0.005 0.000 0.206 127 Q C 2.020 178.157 176.000 0.227 0.000 0.985 127 Q CA 2.308 58.225 55.803 0.190 0.000 0.863 127 Q CB -0.429 28.426 28.738 0.194 0.000 0.904 127 Q HN 0.746 nan 8.270 nan 0.000 0.422 128 W N 0.291 121.721 121.300 0.217 0.000 2.387 128 W HA -0.091 4.571 4.660 0.003 0.000 0.272 128 W C 0.019 176.838 176.519 0.501 0.000 1.224 128 W CA 0.246 57.799 57.345 0.345 0.000 1.210 128 W CB -1.128 28.539 29.460 0.345 0.000 1.125 128 W HN 0.042 nan 8.180 nan 0.000 0.572 132 Y N 0.003 120.370 120.300 0.111 0.000 2.576 132 Y HA 0.571 5.124 4.550 0.004 0.000 0.346 132 Y C -0.513 175.274 175.900 -0.188 0.000 1.018 132 Y CA -1.149 56.876 58.100 -0.124 0.000 1.050 132 Y CB 1.491 39.732 38.460 -0.366 0.000 1.280 132 Y HN -0.027 nan 8.280 nan 0.000 0.474 133 L N 1.735 122.917 121.223 -0.067 0.000 2.399 133 L HA 0.548 4.891 4.340 0.005 0.000 0.266 133 L C -1.469 175.243 176.870 -0.263 0.000 1.114 133 L CA -0.004 54.813 54.840 -0.038 0.000 0.804 133 L CB 0.264 42.327 42.059 0.007 0.000 1.146 133 L HN 0.468 nan 8.230 nan 0.000 0.451 134 F N 2.521 122.537 119.950 0.109 0.000 2.588 134 F HA 0.669 5.200 4.527 0.005 0.000 0.314 134 F C -0.497 175.334 175.800 0.052 0.000 1.069 134 F CA -0.889 57.170 58.000 0.099 0.000 0.931 134 F CB 2.024 41.110 39.000 0.144 0.000 1.260 134 F HN 0.016 nan 8.300 nan 0.000 0.465 135 V N 1.147 121.211 119.914 0.250 0.000 2.656 135 V HA 0.777 4.900 4.120 0.005 0.000 0.307 135 V C -0.090 176.112 176.094 0.179 0.000 1.051 135 V CA -0.827 61.568 62.300 0.159 0.000 0.893 135 V CB 1.836 33.720 31.823 0.101 0.000 0.999 135 V HN 0.908 nan 8.190 nan 0.000 0.426 136 G N 1.436 110.292 108.800 0.094 0.000 2.372 136 G HA2 0.532 4.495 3.960 0.005 0.000 0.323 136 G HA3 0.532 4.495 3.960 0.005 0.000 0.323 136 G C -0.610 174.279 174.900 -0.017 0.000 1.152 136 G CA -0.369 44.762 45.100 0.051 0.000 0.906 136 G HN 0.655 nan 8.290 nan 0.000 0.460 137 S N 0.500 116.206 115.700 0.010 0.000 2.456 137 S HA 0.764 5.237 4.470 0.005 0.000 0.316 137 S C 0.235 174.699 174.600 -0.227 0.000 1.089 137 S CA -0.249 57.886 58.200 -0.109 0.000 1.101 137 S CB 0.797 63.989 63.200 -0.013 0.000 0.995 137 S HN 1.167 nan 8.310 nan 0.000 0.468 138 A N 3.501 126.014 122.820 -0.512 0.000 2.387 138 A HA 1.008 5.331 4.320 0.005 0.000 0.298 138 A C -0.597 176.696 177.584 -0.486 0.000 1.165 138 A CA -0.632 50.953 52.037 -0.753 0.000 0.814 138 A CB 1.455 19.534 19.000 -1.535 0.000 1.357 138 A HN 1.385 nan 8.150 nan 0.000 0.443 139 A N 0.458 123.115 122.820 -0.271 0.000 2.427 139 A HA 0.701 5.024 4.320 0.005 0.000 0.298 139 A C -0.783 176.782 177.584 -0.032 0.000 1.036 139 A CA -0.651 51.350 52.037 -0.059 0.000 0.701 139 A CB 1.161 20.088 19.000 -0.122 0.000 1.250 139 A HN 0.566 nan 8.150 nan 0.000 0.412 140 R N 1.696 122.199 120.500 0.004 0.000 2.207 140 R HA 0.528 4.871 4.340 0.005 0.000 0.334 140 R C -0.829 175.291 176.300 -0.301 0.000 1.013 140 R CA -0.033 56.050 56.100 -0.028 0.000 0.858 140 R CB -0.217 30.078 30.300 -0.009 0.000 1.094 140 R HN 0.949 nan 8.270 nan 0.000 0.457 141 H N 0.207 119.317 119.070 0.067 0.000 2.713 141 H HA 0.446 5.005 4.556 0.006 0.000 0.340 141 H C 0.855 176.194 175.328 0.019 0.000 1.271 141 H CA -0.251 55.817 56.048 0.033 0.000 1.306 141 H CB 1.433 31.209 29.762 0.022 0.000 1.839 141 H HN 0.606 nan 8.280 nan 0.000 0.627 142 A N 0.178 123.090 122.820 0.153 0.000 1.969 142 A HA -0.149 4.174 4.320 0.005 0.000 0.218 142 A C 1.344 178.959 177.584 0.052 0.000 1.169 142 A CA 1.886 53.965 52.037 0.070 0.000 0.635 142 A CB -0.307 18.723 19.000 0.050 0.000 0.810 142 A HN 0.849 nan 8.150 nan 0.000 0.445 143 D N -1.398 119.040 120.400 0.063 0.000 2.441 143 D HA 0.081 4.724 4.640 0.005 0.000 0.210 143 D C 0.661 176.979 176.300 0.030 0.000 1.102 143 D CA 0.128 54.146 54.000 0.030 0.000 0.840 143 D CB 0.040 40.847 40.800 0.012 0.000 0.990 143 D HN 0.662 nan 8.370 nan 0.000 0.505 144 R N -1.158 119.384 120.500 0.070 0.000 2.728 144 R HA 0.608 4.951 4.340 0.005 0.000 0.274 144 R C -2.167 174.198 176.300 0.108 0.000 1.030 144 R CA -0.894 55.244 56.100 0.064 0.000 0.876 144 R CB 1.171 31.504 30.300 0.055 0.000 1.259 144 R HN -0.155 nan 8.270 nan 0.000 0.468 145 V N 1.338 121.294 119.914 0.071 0.000 2.588 145 V HA 0.456 4.579 4.120 0.005 0.000 0.304 145 V C -0.779 175.338 176.094 0.039 0.000 1.042 145 V CA -0.795 61.554 62.300 0.082 0.000 0.877 145 V CB 2.050 33.933 31.823 0.100 0.000 0.996 145 V HN 0.550 nan 8.190 nan 0.000 0.425 146 V N 6.016 125.945 119.914 0.026 0.000 2.350 146 V HA 0.490 4.613 4.120 0.005 0.000 0.285 146 V C -0.362 175.686 176.094 -0.077 0.000 1.014 146 V CA -0.433 61.872 62.300 0.009 0.000 0.831 146 V CB 1.459 33.327 31.823 0.074 0.000 1.000 146 V HN 0.615 nan 8.190 nan 0.000 0.433 147 I N 3.133 123.666 120.570 -0.062 0.000 2.355 147 I HA 0.459 4.632 4.170 0.005 0.000 0.288 147 I C -0.329 175.772 176.117 -0.026 0.000 0.999 147 I CA -0.498 60.744 61.300 -0.098 0.000 1.163 147 I CB 1.522 39.493 38.000 -0.048 0.000 1.316 147 I HN 0.459 nan 8.210 nan 0.000 0.454 148 D N 6.321 126.709 120.400 -0.020 0.000 2.313 148 D HA 0.268 4.912 4.640 0.005 0.000 0.239 148 D C -0.107 176.131 176.300 -0.103 0.000 1.142 148 D CA -0.105 53.914 54.000 0.033 0.000 0.847 148 D CB 2.603 43.451 40.800 0.080 0.000 1.082 148 D HN 0.143 nan 8.370 nan 0.000 0.480 149 V N 4.440 124.174 119.914 -0.300 0.000 2.407 149 V HA 0.171 4.294 4.120 0.005 0.000 0.278 149 V C 0.217 175.975 176.094 -0.559 0.000 1.037 149 V CA -0.525 61.535 62.300 -0.400 0.000 0.900 149 V CB 1.204 32.596 31.823 -0.717 0.000 0.983 149 V HN 0.476 nan 8.190 nan 0.000 0.459 150 H N 3.837 122.904 119.070 -0.005 0.000 2.489 150 H HA 0.355 4.917 4.556 0.010 0.000 0.343 150 H C -0.447 174.952 175.328 0.118 0.000 1.086 150 H CA -0.512 55.562 56.048 0.044 0.000 1.198 150 H CB 2.161 31.963 29.762 0.067 0.000 1.490 150 H HN 0.635 nan 8.280 nan 0.000 0.504 151 Q N 2.650 122.538 119.800 0.147 0.000 2.288 151 Q HA 0.214 4.557 4.340 0.005 0.000 0.258 151 Q C -0.738 175.196 176.000 -0.109 0.000 0.957 151 Q CA -0.593 55.147 55.803 -0.105 0.000 0.919 151 Q CB 0.821 29.484 28.738 -0.125 0.000 1.185 151 Q HN 0.381 nan 8.270 nan 0.000 0.408 152 V N 6.545 126.358 119.914 -0.169 0.000 2.455 152 V HA 0.164 4.288 4.120 0.005 0.000 0.273 152 V C 0.463 176.557 176.094 -0.001 0.000 1.045 152 V CA -0.045 62.226 62.300 -0.048 0.000 0.976 152 V CB 0.484 32.294 31.823 -0.022 0.000 0.993 152 V HN 0.730 nan 8.190 nan 0.000 0.475 153 L N 0.000 121.234 121.223 0.018 0.000 2.949 153 L HA 0.000 4.343 4.340 0.005 0.000 0.249 153 L CA 0.000 54.876 54.840 0.060 0.000 0.813 153 L CB 0.000 42.076 42.059 0.028 0.000 0.961 153 L HN 0.000 nan 8.230 nan 0.000 0.502