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 1y4r_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESAGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.560 32.600 -0.066 0.000 1.302 2 H N 1.709 120.750 119.070 -0.049 0.000 2.421 2 H HA 0.572 5.129 4.556 0.002 0.000 0.241 2 H C -1.447 173.853 175.328 -0.047 0.000 1.428 2 H CA -0.020 56.003 56.048 -0.041 0.000 1.136 2 H CB 0.195 29.938 29.762 -0.031 0.000 1.612 2 H HN 0.371 nan 8.280 nan 0.000 0.537 3 L N 1.546 122.607 121.223 -0.270 0.000 2.309 3 L HA 0.227 4.568 4.340 0.002 0.000 0.282 3 L C 0.669 177.354 176.870 -0.308 0.000 1.036 3 L CA -0.575 54.102 54.840 -0.272 0.000 0.806 3 L CB 1.940 43.891 42.059 -0.181 0.000 1.220 3 L HN 0.233 nan 8.230 nan 0.000 0.429 4 T N 4.047 118.432 114.554 -0.281 0.000 2.897 4 T HA 0.124 4.475 4.350 0.002 0.000 0.294 4 T C -1.555 173.062 174.700 -0.138 0.000 1.004 4 T CA -1.060 60.918 62.100 -0.204 0.000 1.106 4 T CB 1.365 70.136 68.868 -0.162 0.000 0.949 4 T HN 0.425 nan 8.240 nan 0.000 0.520 5 P HA -0.153 nan 4.420 nan 0.000 0.217 5 P C 1.049 178.305 177.300 -0.074 0.000 1.151 5 P CA 1.251 64.302 63.100 -0.081 0.000 0.849 5 P CB 0.276 31.940 31.700 -0.061 0.000 0.787 6 E N -0.216 119.942 120.200 -0.070 0.000 2.106 6 E HA -0.148 4.204 4.350 0.002 0.000 0.192 6 E C 2.044 178.603 176.600 -0.068 0.000 0.984 6 E CA 1.040 57.405 56.400 -0.058 0.000 0.806 6 E CB -0.695 28.975 29.700 -0.050 0.000 0.750 6 E HN 0.444 nan 8.360 nan 0.000 0.458 7 E N 0.654 120.798 120.200 -0.092 0.000 2.107 7 E HA -0.113 4.238 4.350 0.002 0.000 0.191 7 E C 1.839 178.363 176.600 -0.127 0.000 0.982 7 E CA 0.738 57.073 56.400 -0.109 0.000 0.809 7 E CB -0.014 29.607 29.700 -0.132 0.000 0.756 7 E HN 0.204 nan 8.360 nan 0.000 0.459 8 K N 0.820 121.145 120.400 -0.124 0.000 2.026 8 K HA -0.125 4.197 4.320 0.002 0.000 0.208 8 K C 2.512 179.055 176.600 -0.095 0.000 1.048 8 K CA 1.594 57.806 56.287 -0.126 0.000 0.929 8 K CB -0.302 32.132 32.500 -0.110 0.000 0.713 8 K HN 0.059 nan 8.250 nan 0.000 0.439 9 S N 1.078 116.737 115.700 -0.067 0.000 2.402 9 S HA -0.069 4.402 4.470 0.002 0.000 0.229 9 S C 2.285 176.876 174.600 -0.016 0.000 1.021 9 S CA 0.910 59.089 58.200 -0.036 0.000 0.974 9 S CB -0.127 63.056 63.200 -0.029 0.000 0.800 9 S HN 0.297 nan 8.310 nan 0.000 0.484 10 A N 1.392 124.196 122.820 -0.026 0.000 1.898 10 A HA 0.142 4.463 4.320 0.002 0.000 0.216 10 A C 2.405 180.025 177.584 0.061 0.000 1.181 10 A CA 1.450 53.493 52.037 0.010 0.000 0.620 10 A CB -1.113 17.884 19.000 -0.005 0.000 0.819 10 A HN 0.445 nan 8.150 nan 0.000 0.442 11 V N -0.698 119.186 119.914 -0.049 0.000 2.220 11 V HA -0.260 3.861 4.120 0.002 0.000 0.246 11 V C 2.724 178.873 176.094 0.092 0.000 1.049 11 V CA 2.602 64.800 62.300 -0.170 0.000 1.003 11 V CB -1.279 30.258 31.823 -0.478 0.000 0.634 11 V HN 0.587 nan 8.190 nan 0.000 0.444 12 T N -0.102 114.464 114.554 0.019 0.000 2.653 12 T HA -0.282 4.069 4.350 0.002 0.000 0.268 12 T C 1.882 176.677 174.700 0.158 0.000 1.035 12 T CA 2.077 64.223 62.100 0.078 0.000 1.154 12 T CB -0.405 68.466 68.868 0.005 0.000 0.862 12 T HN 0.588 nan 8.240 nan 0.000 0.441 13 A N 0.799 123.687 122.820 0.113 0.000 2.015 13 A HA 0.094 4.415 4.320 0.002 0.000 0.219 13 A C 2.227 179.873 177.584 0.104 0.000 1.163 13 A CA 0.881 52.976 52.037 0.097 0.000 0.646 13 A CB -0.492 18.542 19.000 0.056 0.000 0.806 13 A HN 0.475 nan 8.150 nan 0.000 0.448 14 L N -1.466 119.845 121.223 0.146 0.000 2.162 14 L HA -0.034 4.307 4.340 0.002 0.000 0.205 14 L C 2.113 179.021 176.870 0.063 0.000 1.086 14 L CA 1.378 56.207 54.840 -0.018 0.000 0.778 14 L CB -0.996 41.053 42.059 -0.017 0.000 0.928 14 L HN 0.752 nan 8.230 nan 0.000 0.446 15 W N 1.227 122.584 121.300 0.096 0.000 2.350 15 W HA -0.201 4.460 4.660 0.002 0.000 0.289 15 W C 1.913 178.497 176.519 0.110 0.000 1.215 15 W CA 1.429 58.861 57.345 0.146 0.000 1.236 15 W CB -0.243 29.339 29.460 0.204 0.000 1.130 15 W HN 0.347 nan 8.180 nan 0.000 0.541 16 G N 0.562 109.476 108.800 0.191 0.000 2.450 16 G HA2 -0.295 3.666 3.960 0.002 0.000 0.220 16 G HA3 -0.295 3.666 3.960 0.002 0.000 0.220 16 G C 1.474 176.393 174.900 0.031 0.000 1.130 16 G CA 0.793 45.952 45.100 0.098 0.000 0.760 16 G HN 0.250 nan 8.290 nan 0.000 0.557 17 K N -0.266 120.162 120.400 0.047 0.000 2.444 17 K HA 0.213 4.535 4.320 0.002 0.000 0.193 17 K C -0.004 176.673 176.600 0.127 0.000 1.024 17 K CA -0.300 56.063 56.287 0.126 0.000 1.077 17 K CB 0.744 33.414 32.500 0.282 0.000 0.833 17 K HN 0.146 nan 8.250 nan 0.000 0.517 18 V N 2.517 122.369 119.914 -0.103 0.000 2.509 18 V HA 0.051 4.173 4.120 0.002 0.000 0.284 18 V C 0.119 176.037 176.094 -0.293 0.000 1.047 18 V CA -0.949 61.181 62.300 -0.282 0.000 0.952 18 V CB 1.253 32.577 31.823 -0.832 0.000 0.988 18 V HN 0.215 nan 8.190 nan 0.000 0.469 19 N N 4.235 122.799 118.700 -0.227 0.000 2.469 19 N HA 0.134 4.875 4.740 0.002 0.000 0.239 19 N C 0.674 176.063 175.510 -0.202 0.000 1.053 19 N CA -0.082 52.869 53.050 -0.165 0.000 0.937 19 N CB 1.681 40.103 38.487 -0.109 0.000 1.163 19 N HN 0.383 nan 8.380 nan 0.000 0.509 20 V N 3.166 122.974 119.914 -0.176 0.000 2.490 20 V HA -0.207 3.914 4.120 0.002 0.000 0.250 20 V C 1.272 177.323 176.094 -0.071 0.000 1.061 20 V CA 1.560 63.788 62.300 -0.120 0.000 1.064 20 V CB -0.381 31.433 31.823 -0.015 0.000 0.670 20 V HN 0.561 nan 8.190 nan 0.000 0.461 21 D N 0.144 120.509 120.400 -0.058 0.000 2.084 21 D HA -0.154 4.487 4.640 0.002 0.000 0.194 21 D C 2.258 178.531 176.300 -0.045 0.000 0.990 21 D CA 1.526 55.504 54.000 -0.036 0.000 0.826 21 D CB -0.165 40.620 40.800 -0.025 0.000 0.971 21 D HN 0.539 nan 8.370 nan 0.000 0.453 22 E N 0.121 120.286 120.200 -0.058 0.000 2.046 22 E HA -0.071 4.281 4.350 0.002 0.000 0.190 22 E C 2.299 178.854 176.600 -0.075 0.000 0.982 22 E CA 0.580 56.955 56.400 -0.043 0.000 0.800 22 E CB 0.027 29.720 29.700 -0.011 0.000 0.756 22 E HN 0.072 nan 8.360 nan 0.000 0.449 23 V N 1.200 121.013 119.914 -0.168 0.000 2.407 23 V HA -0.179 3.943 4.120 0.002 0.000 0.248 23 V C 2.339 178.349 176.094 -0.139 0.000 1.055 23 V CA 1.938 64.092 62.300 -0.244 0.000 1.049 23 V CB -0.939 30.654 31.823 -0.384 0.000 0.662 23 V HN 0.392 nan 8.190 nan 0.000 0.455 24 G N 0.150 108.892 108.800 -0.096 0.000 2.404 24 G HA2 -0.122 3.840 3.960 0.002 0.000 0.215 24 G HA3 -0.122 3.840 3.960 0.002 0.000 0.215 24 G C 1.629 176.491 174.900 -0.062 0.000 1.174 24 G CA 0.885 45.945 45.100 -0.066 0.000 0.780 24 G HN 0.566 nan 8.290 nan 0.000 0.537 25 G N 0.160 108.929 108.800 -0.050 0.000 2.402 25 G HA2 -0.135 3.826 3.960 0.002 0.000 0.216 25 G HA3 -0.135 3.826 3.960 0.002 0.000 0.216 25 G C 1.561 176.437 174.900 -0.040 0.000 1.162 25 G CA 1.101 46.176 45.100 -0.041 0.000 0.777 25 G HN 0.497 nan 8.290 nan 0.000 0.539 26 E N 0.224 120.405 120.200 -0.031 0.000 2.072 26 E HA -0.024 4.327 4.350 0.002 0.000 0.191 26 E C 2.873 179.453 176.600 -0.033 0.000 0.985 26 E CA 0.768 57.159 56.400 -0.015 0.000 0.801 26 E CB -0.136 29.588 29.700 0.040 0.000 0.750 26 E HN 0.348 nan 8.360 nan 0.000 0.452 27 A N 0.921 123.710 122.820 -0.051 0.000 1.877 27 A HA -0.178 4.143 4.320 0.002 0.000 0.216 27 A C 2.112 179.672 177.584 -0.040 0.000 1.186 27 A CA 1.154 53.159 52.037 -0.053 0.000 0.620 27 A CB -0.616 18.335 19.000 -0.081 0.000 0.822 27 A HN 0.322 nan 8.150 nan 0.000 0.443 28 L N -0.213 120.979 121.223 -0.052 0.000 2.093 28 L HA 0.037 4.379 4.340 0.002 0.000 0.208 28 L C 2.418 179.249 176.870 -0.065 0.000 1.085 28 L CA 1.980 56.787 54.840 -0.055 0.000 0.755 28 L CB -0.702 41.308 42.059 -0.081 0.000 0.904 28 L HN 0.326 nan 8.230 nan 0.000 0.435 29 G N -1.089 107.672 108.800 -0.064 0.000 2.402 29 G HA2 -0.218 3.743 3.960 0.002 0.000 0.216 29 G HA3 -0.218 3.743 3.960 0.002 0.000 0.216 29 G C 1.746 176.613 174.900 -0.055 0.000 1.162 29 G CA 0.546 45.609 45.100 -0.062 0.000 0.777 29 G HN 0.313 nan 8.290 nan 0.000 0.539 30 R N -0.627 119.842 120.500 -0.050 0.000 2.096 30 R HA 0.001 4.342 4.340 0.002 0.000 0.235 30 R C 2.483 178.749 176.300 -0.056 0.000 1.127 30 R CA 1.006 57.068 56.100 -0.063 0.000 0.968 30 R CB -0.496 29.767 30.300 -0.062 0.000 0.861 30 R HN 0.352 nan 8.270 nan 0.000 0.440 31 L N 1.157 122.377 121.223 -0.006 0.000 1.990 31 L HA -0.206 4.135 4.340 0.002 0.000 0.213 31 L C 1.983 178.857 176.870 0.007 0.000 1.072 31 L CA 1.761 56.638 54.840 0.061 0.000 0.755 31 L CB -0.360 41.743 42.059 0.073 0.000 0.889 31 L HN 0.168 nan 8.230 nan 0.000 0.432 32 L N -1.698 119.519 121.223 -0.010 0.000 2.265 32 L HA -0.173 4.169 4.340 0.002 0.000 0.215 32 L C 2.239 179.074 176.870 -0.059 0.000 1.117 32 L CA 0.749 55.585 54.840 -0.007 0.000 0.782 32 L CB -0.623 41.442 42.059 0.010 0.000 0.914 32 L HN 0.220 nan 8.230 nan 0.000 0.441 33 V N -1.242 118.616 119.914 -0.092 0.000 2.426 33 V HA -0.112 4.009 4.120 0.002 0.000 0.242 33 V C 2.340 178.310 176.094 -0.207 0.000 1.036 33 V CA 0.770 63.000 62.300 -0.117 0.000 1.044 33 V CB 0.386 32.150 31.823 -0.098 0.000 0.688 33 V HN 0.109 nan 8.190 nan 0.000 0.462 34 V N -1.033 118.686 119.914 -0.324 0.000 2.307 34 V HA -0.158 3.963 4.120 0.002 0.000 0.245 34 V C 0.931 176.491 176.094 -0.889 0.000 1.045 34 V CA 1.519 63.447 62.300 -0.620 0.000 1.024 34 V CB -0.588 30.764 31.823 -0.785 0.000 0.651 34 V HN 0.619 nan 8.190 nan 0.000 0.449 35 Y N 0.279 120.336 120.300 -0.406 0.000 2.960 35 Y HA 0.389 4.940 4.550 0.002 0.000 0.343 35 Y C -1.568 173.853 175.900 -0.798 0.000 1.106 35 Y CA -3.024 54.489 58.100 -0.978 0.000 1.221 35 Y CB -0.044 37.636 38.460 -1.299 0.000 1.232 35 Y HN 0.181 nan 8.280 nan 0.000 0.577 36 P HA -0.250 nan 4.420 nan 0.000 0.218 36 P C 1.218 178.547 177.300 0.048 0.000 1.150 36 P CA 1.920 64.993 63.100 -0.044 0.000 0.841 36 P CB -0.092 31.652 31.700 0.072 0.000 0.784 37 W N 0.679 122.043 121.300 0.108 0.000 2.525 37 W HA -0.063 4.598 4.660 0.002 0.000 0.259 37 W C 1.546 178.109 176.519 0.073 0.000 1.253 37 W CA 1.431 58.814 57.345 0.063 0.000 1.262 37 W CB -2.426 27.062 29.460 0.047 0.000 1.122 37 W HN -0.035 nan 8.180 nan 0.000 0.607 38 T N -1.524 112.996 114.554 -0.057 0.000 3.072 38 T HA -0.112 4.239 4.350 0.002 0.000 0.266 38 T C 1.425 176.299 174.700 0.291 0.000 1.127 38 T CA 1.232 63.435 62.100 0.173 0.000 1.107 38 T CB -0.491 68.466 68.868 0.148 0.000 0.910 38 T HN 0.474 nan 8.240 nan 0.000 0.513 39 Q N 1.104 121.015 119.800 0.186 0.000 2.436 39 Q HA -0.006 4.335 4.340 0.002 0.000 0.209 39 Q C 2.448 178.485 176.000 0.061 0.000 0.965 39 Q CA 0.668 56.611 55.803 0.234 0.000 0.910 39 Q CB -0.321 28.510 28.738 0.155 0.000 0.980 39 Q HN 0.740 nan 8.270 nan 0.000 0.491 40 R N 0.083 120.503 120.500 -0.133 0.000 2.200 40 R HA -0.137 4.204 4.340 0.002 0.000 0.234 40 R C 0.886 176.865 176.300 -0.535 0.000 1.127 40 R CA 1.381 57.263 56.100 -0.363 0.000 0.989 40 R CB -0.338 29.626 30.300 -0.559 0.000 0.869 40 R HN 0.240 nan 8.270 nan 0.000 0.459 41 F N -0.284 119.461 119.950 -0.342 0.000 2.746 41 F HA 0.266 4.794 4.527 0.002 0.000 0.297 41 F C 0.302 175.562 175.800 -0.900 0.000 1.113 41 F CA -0.174 57.400 58.000 -0.711 0.000 1.367 41 F CB 0.473 38.855 39.000 -1.031 0.000 1.111 41 F HN -0.131 nan 8.300 nan 0.000 0.590 42 F N -0.060 119.963 119.950 0.122 0.000 2.627 42 F HA 0.300 4.828 4.527 0.002 0.000 0.329 42 F C 1.133 176.949 175.800 0.027 0.000 1.378 42 F CA -0.540 57.493 58.000 0.056 0.000 1.134 42 F CB 0.012 39.045 39.000 0.054 0.000 1.229 42 F HN -0.134 nan 8.300 nan 0.000 0.537 43 E N 0.145 120.401 120.200 0.095 0.000 2.112 43 E HA -0.114 4.238 4.350 0.002 0.000 0.190 43 E C 2.164 178.804 176.600 0.067 0.000 0.979 43 E CA 1.293 57.730 56.400 0.062 0.000 0.814 43 E CB -0.079 29.631 29.700 0.016 0.000 0.762 43 E HN 0.458 nan 8.360 nan 0.000 0.460 44 S N 0.627 116.369 115.700 0.070 0.000 2.555 44 S HA 0.097 4.568 4.470 0.002 0.000 0.230 44 S C 1.982 176.624 174.600 0.071 0.000 0.978 44 S CA 0.651 58.887 58.200 0.060 0.000 0.934 44 S CB 0.062 63.292 63.200 0.050 0.000 0.766 44 S HN 0.211 nan 8.310 nan 0.000 0.533 45 A N 1.189 124.069 122.820 0.099 0.000 1.970 45 A HA 0.552 4.873 4.320 0.002 0.000 0.216 45 A C 1.578 179.195 177.584 0.054 0.000 1.170 45 A CA 0.991 53.078 52.037 0.083 0.000 0.645 45 A CB -0.906 18.159 19.000 0.108 0.000 0.816 45 A HN 1.428 nan 8.150 nan 0.000 0.447 46 G N -0.794 108.038 108.800 0.055 0.000 2.317 46 G HA2 0.024 3.985 3.960 0.002 0.000 0.196 46 G HA3 0.024 3.985 3.960 0.002 0.000 0.196 46 G C -1.077 173.845 174.900 0.036 0.000 1.255 46 G CA -0.004 45.119 45.100 0.038 0.000 1.243 46 G HN 0.518 nan 8.290 nan 0.000 0.535 47 D N 1.205 121.620 120.400 0.026 0.000 2.339 47 D HA 0.569 5.211 4.640 0.002 0.000 0.241 47 D C 0.944 177.256 176.300 0.020 0.000 1.183 47 D CA -0.177 53.836 54.000 0.021 0.000 0.859 47 D CB 0.335 41.143 40.800 0.014 0.000 1.067 47 D HN 0.481 nan 8.370 nan 0.000 0.484 48 L N 2.861 124.099 121.223 0.025 0.000 3.289 48 L HA 0.224 4.565 4.340 0.002 0.000 0.291 48 L C 1.447 178.327 176.870 0.017 0.000 1.279 48 L CA -0.311 54.542 54.840 0.023 0.000 1.025 48 L CB 0.426 42.511 42.059 0.043 0.000 1.413 48 L HN 0.224 nan 8.230 nan 0.000 0.593 49 S N -0.203 115.505 115.700 0.013 0.000 2.447 49 S HA -0.033 4.438 4.470 0.002 0.000 0.233 49 S C 1.036 175.638 174.600 0.003 0.000 1.006 49 S CA 1.276 59.482 58.200 0.010 0.000 0.957 49 S CB -0.164 63.041 63.200 0.009 0.000 0.773 49 S HN 0.701 nan 8.310 nan 0.000 0.507 50 T N -2.665 111.888 114.554 -0.002 0.000 2.883 50 T HA 0.431 4.782 4.350 0.002 0.000 0.301 50 T C -2.824 171.866 174.700 -0.017 0.000 1.158 50 T CA -1.849 60.245 62.100 -0.009 0.000 1.007 50 T CB 1.672 70.534 68.868 -0.009 0.000 1.186 50 T HN -0.326 nan 8.240 nan 0.000 0.499 51 P HA -0.160 nan 4.420 nan 0.000 0.216 51 P C 1.162 178.445 177.300 -0.029 0.000 1.167 51 P CA 1.578 64.658 63.100 -0.034 0.000 0.914 51 P CB -0.047 31.630 31.700 -0.039 0.000 0.793 52 D N -0.397 119.989 120.400 -0.024 0.000 2.116 52 D HA -0.194 4.447 4.640 0.002 0.000 0.193 52 D C 1.916 178.207 176.300 -0.016 0.000 0.998 52 D CA 1.833 55.821 54.000 -0.020 0.000 0.836 52 D CB -0.885 39.905 40.800 -0.017 0.000 0.951 52 D HN 0.147 nan 8.370 nan 0.000 0.449 53 A N 0.767 123.580 122.820 -0.012 0.000 2.019 53 A HA -0.059 4.263 4.320 0.002 0.000 0.219 53 A C 2.536 180.114 177.584 -0.010 0.000 1.164 53 A CA 0.919 52.952 52.037 -0.008 0.000 0.644 53 A CB -0.381 18.617 19.000 -0.003 0.000 0.805 53 A HN 0.160 nan 8.150 nan 0.000 0.449 54 V N -0.463 119.441 119.914 -0.016 0.000 2.374 54 V HA -0.152 3.969 4.120 0.002 0.000 0.241 54 V C 2.518 178.595 176.094 -0.030 0.000 1.034 54 V CA 1.568 63.854 62.300 -0.022 0.000 1.037 54 V CB -0.532 31.275 31.823 -0.026 0.000 0.682 54 V HN 0.458 nan 8.190 nan 0.000 0.463 55 M N 0.752 120.334 119.600 -0.030 0.000 2.267 55 M HA -0.069 4.413 4.480 0.002 0.000 0.263 55 M C 2.111 178.397 176.300 -0.023 0.000 1.063 55 M CA 1.937 57.219 55.300 -0.029 0.000 1.090 55 M CB -1.701 30.881 32.600 -0.030 0.000 1.392 55 M HN 0.440 nan 8.290 nan 0.000 0.422 56 G N -0.151 108.637 108.800 -0.019 0.000 2.539 56 G HA2 -0.102 3.859 3.960 0.002 0.000 0.215 56 G HA3 -0.102 3.859 3.960 0.002 0.000 0.215 56 G C 0.781 175.674 174.900 -0.011 0.000 1.141 56 G CA -0.224 44.868 45.100 -0.014 0.000 0.806 56 G HN 0.433 nan 8.290 nan 0.000 0.533 57 N N 1.818 120.510 118.700 -0.013 0.000 2.434 57 N HA 0.042 4.783 4.740 0.002 0.000 0.268 57 N C -0.961 174.543 175.510 -0.010 0.000 1.256 57 N CA -1.301 51.744 53.050 -0.009 0.000 0.914 57 N CB 1.833 40.315 38.487 -0.008 0.000 1.088 57 N HN 0.046 nan 8.380 nan 0.000 0.478 58 P HA -0.144 nan 4.420 nan 0.000 0.218 58 P C 0.933 178.238 177.300 0.008 0.000 1.149 58 P CA 1.226 64.327 63.100 0.003 0.000 0.817 58 P CB 0.459 32.163 31.700 0.007 0.000 0.785 59 K N -0.231 120.175 120.400 0.010 0.000 2.097 59 K HA -0.051 4.271 4.320 0.002 0.000 0.205 59 K C 2.075 178.679 176.600 0.006 0.000 1.050 59 K CA 0.837 57.136 56.287 0.019 0.000 0.938 59 K CB -0.355 32.160 32.500 0.025 0.000 0.718 59 K HN -0.083 nan 8.250 nan 0.000 0.442 60 V N 1.201 121.095 119.914 -0.032 0.000 2.379 60 V HA -0.217 3.904 4.120 0.002 0.000 0.245 60 V C 1.803 177.873 176.094 -0.040 0.000 1.044 60 V CA 1.663 63.911 62.300 -0.087 0.000 1.036 60 V CB -0.230 31.526 31.823 -0.112 0.000 0.664 60 V HN 0.283 nan 8.190 nan 0.000 0.453 61 K N 0.540 120.926 120.400 -0.023 0.000 2.097 61 K HA -0.101 4.220 4.320 0.002 0.000 0.206 61 K C 2.175 178.776 176.600 0.002 0.000 1.049 61 K CA 1.543 57.821 56.287 -0.015 0.000 0.933 61 K CB -0.392 32.101 32.500 -0.012 0.000 0.717 61 K HN 0.473 nan 8.250 nan 0.000 0.442 62 A N 0.399 123.234 122.820 0.025 0.000 1.970 62 A HA -0.140 4.182 4.320 0.002 0.000 0.216 62 A C 1.890 179.521 177.584 0.079 0.000 1.170 62 A CA 1.315 53.380 52.037 0.045 0.000 0.645 62 A CB -0.507 18.523 19.000 0.050 0.000 0.816 62 A HN 0.328 nan 8.150 nan 0.000 0.447 63 H N -0.222 118.837 119.070 -0.017 0.000 2.395 63 H HA 0.062 4.619 4.556 0.002 0.000 0.299 63 H C 2.110 177.436 175.328 -0.003 0.000 1.070 63 H CA 1.480 57.526 56.048 -0.003 0.000 1.356 63 H CB -0.450 29.284 29.762 -0.047 0.000 1.401 63 H HN 0.316 nan 8.280 nan 0.000 0.524 64 G N 0.552 109.315 108.800 -0.061 0.000 2.422 64 G HA2 -0.261 3.700 3.960 0.002 0.000 0.218 64 G HA3 -0.261 3.700 3.960 0.002 0.000 0.218 64 G C 1.736 176.592 174.900 -0.073 0.000 1.146 64 G CA 0.594 45.636 45.100 -0.096 0.000 0.769 64 G HN 0.333 nan 8.290 nan 0.000 0.547 65 K N 0.449 120.828 120.400 -0.036 0.000 2.155 65 K HA 0.013 4.334 4.320 0.002 0.000 0.203 65 K C 2.377 178.981 176.600 0.007 0.000 1.052 65 K CA 1.006 57.290 56.287 -0.006 0.000 0.948 65 K CB -0.118 32.387 32.500 0.008 0.000 0.728 65 K HN 0.287 nan 8.250 nan 0.000 0.448 66 K N 0.297 120.684 120.400 -0.021 0.000 2.103 66 K HA -0.060 4.261 4.320 0.002 0.000 0.204 66 K C 1.949 178.541 176.600 -0.013 0.000 1.052 66 K CA 0.775 57.060 56.287 -0.004 0.000 0.945 66 K CB 0.184 32.688 32.500 0.007 0.000 0.722 66 K HN -0.095 nan 8.250 nan 0.000 0.443 67 V N 1.332 121.179 119.914 -0.112 0.000 2.270 67 V HA -0.219 3.902 4.120 0.002 0.000 0.245 67 V C 2.214 178.348 176.094 0.067 0.000 1.043 67 V CA 1.314 63.575 62.300 -0.064 0.000 1.014 67 V CB -0.284 31.418 31.823 -0.202 0.000 0.645 67 V HN 0.384 nan 8.190 nan 0.000 0.447 68 L N 0.362 121.625 121.223 0.067 0.000 2.275 68 L HA -0.063 4.279 4.340 0.002 0.000 0.215 68 L C 2.439 179.496 176.870 0.312 0.000 1.119 68 L CA 1.758 56.714 54.840 0.192 0.000 0.790 68 L CB -1.459 40.674 42.059 0.123 0.000 0.919 68 L HN 0.495 nan 8.230 nan 0.000 0.443 69 G N -0.195 108.723 108.800 0.198 0.000 2.484 69 G HA2 -0.279 3.682 3.960 0.002 0.000 0.215 69 G HA3 -0.279 3.682 3.960 0.002 0.000 0.215 69 G C 1.758 176.795 174.900 0.228 0.000 1.219 69 G CA 0.908 46.126 45.100 0.195 0.000 0.791 69 G HN 0.459 nan 8.290 nan 0.000 0.550 70 A N 0.313 123.256 122.820 0.205 0.000 1.917 70 A HA -0.050 4.271 4.320 0.002 0.000 0.219 70 A C 2.223 180.003 177.584 0.327 0.000 1.182 70 A CA 1.873 54.048 52.037 0.230 0.000 0.633 70 A CB -0.630 18.513 19.000 0.239 0.000 0.819 70 A HN 0.496 nan 8.150 nan 0.000 0.448 71 F N 0.552 120.605 119.950 0.171 0.000 2.075 71 F HA -0.149 4.379 4.527 0.002 0.000 0.297 71 F C 2.694 178.552 175.800 0.098 0.000 1.113 71 F CA 1.954 60.034 58.000 0.133 0.000 1.218 71 F CB -0.494 38.536 39.000 0.051 0.000 0.984 71 F HN 0.220 nan 8.300 nan 0.000 0.472 72 S N 0.160 116.111 115.700 0.418 0.000 2.374 72 S HA -0.249 4.223 4.470 0.002 0.000 0.227 72 S C 1.683 176.345 174.600 0.103 0.000 1.037 72 S CA 2.020 60.430 58.200 0.350 0.000 1.024 72 S CB -0.646 62.941 63.200 0.645 0.000 0.861 72 S HN 0.534 nan 8.310 nan 0.000 0.456 73 D N 0.291 120.753 120.400 0.104 0.000 2.224 73 D HA 0.035 4.677 4.640 0.002 0.000 0.205 73 D C 1.990 178.268 176.300 -0.036 0.000 0.965 73 D CA 1.015 55.041 54.000 0.044 0.000 0.852 73 D CB -0.899 39.917 40.800 0.027 0.000 0.947 73 D HN 0.531 nan 8.370 nan 0.000 0.494 74 G N 0.516 109.249 108.800 -0.111 0.000 2.471 74 G HA2 -0.141 3.821 3.960 0.002 0.000 0.219 74 G HA3 -0.141 3.821 3.960 0.002 0.000 0.219 74 G C 1.525 176.316 174.900 -0.181 0.000 1.125 74 G CA -0.003 44.979 45.100 -0.196 0.000 0.775 74 G HN 0.271 nan 8.290 nan 0.000 0.548 75 L N 0.441 121.499 121.223 -0.276 0.000 2.610 75 L HA 0.150 4.491 4.340 0.002 0.000 0.232 75 L C 2.664 179.429 176.870 -0.174 0.000 1.149 75 L CA 0.452 55.099 54.840 -0.322 0.000 0.872 75 L CB 0.049 41.801 42.059 -0.511 0.000 0.992 75 L HN 0.314 nan 8.230 nan 0.000 0.447 76 A N -1.727 121.050 122.820 -0.071 0.000 2.348 76 A HA 0.079 4.401 4.320 0.002 0.000 0.224 76 A C 0.369 177.746 177.584 -0.346 0.000 1.227 76 A CA 0.059 52.011 52.037 -0.143 0.000 0.885 76 A CB -0.254 18.686 19.000 -0.100 0.000 0.933 76 A HN 0.462 nan 8.150 nan 0.000 0.506 77 H N -1.484 117.482 119.070 -0.173 0.000 2.790 77 H HA 0.280 4.837 4.556 0.002 0.000 0.232 77 H C 0.583 175.816 175.328 -0.158 0.000 1.313 77 H CA -0.622 55.326 56.048 -0.166 0.000 1.011 77 H CB 0.056 29.698 29.762 -0.200 0.000 2.105 77 H HN 0.166 nan 8.280 nan 0.000 0.580 78 L N 0.519 121.698 121.223 -0.073 0.000 2.447 78 L HA -0.084 4.258 4.340 0.002 0.000 0.225 78 L C 0.810 177.635 176.870 -0.075 0.000 1.148 78 L CA 1.616 56.397 54.840 -0.100 0.000 0.808 78 L CB 0.063 42.036 42.059 -0.143 0.000 0.928 78 L HN 0.384 nan 8.230 nan 0.000 0.448 79 D N -1.491 118.872 120.400 -0.061 0.000 2.363 79 D HA 0.094 4.735 4.640 0.002 0.000 0.214 79 D C 0.134 176.413 176.300 -0.036 0.000 1.093 79 D CA 0.219 54.189 54.000 -0.050 0.000 0.837 79 D CB 0.214 40.981 40.800 -0.056 0.000 0.948 79 D HN 0.236 nan 8.370 nan 0.000 0.507 80 N N 0.513 119.196 118.700 -0.029 0.000 2.926 80 N HA 0.039 4.780 4.740 0.002 0.000 0.201 80 N C 0.488 175.971 175.510 -0.045 0.000 1.419 80 N CA 0.005 53.035 53.050 -0.033 0.000 0.838 80 N CB -0.186 38.286 38.487 -0.024 0.000 1.534 80 N HN -0.162 nan 8.380 nan 0.000 0.569 81 L N 0.018 121.226 121.223 -0.025 0.000 2.156 81 L HA 0.055 4.397 4.340 0.002 0.000 0.208 81 L C 2.135 179.046 176.870 0.068 0.000 1.095 81 L CA 0.707 55.571 54.840 0.040 0.000 0.770 81 L CB -0.158 41.973 42.059 0.120 0.000 0.914 81 L HN 0.246 nan 8.230 nan 0.000 0.439 82 K N 0.817 121.209 120.400 -0.013 0.000 2.001 82 K HA -0.149 4.173 4.320 0.002 0.000 0.214 82 K C 2.077 178.668 176.600 -0.014 0.000 1.050 82 K CA 1.762 58.009 56.287 -0.065 0.000 0.934 82 K CB -0.736 31.614 32.500 -0.250 0.000 0.718 82 K HN 0.298 nan 8.250 nan 0.000 0.443 83 G N -1.150 107.617 108.800 -0.055 0.000 2.422 83 G HA2 -0.197 3.764 3.960 0.002 0.000 0.218 83 G HA3 -0.197 3.764 3.960 0.002 0.000 0.218 83 G C 1.373 176.189 174.900 -0.140 0.000 1.140 83 G CA 1.348 46.413 45.100 -0.059 0.000 0.775 83 G HN 0.334 nan 8.290 nan 0.000 0.545 84 T N 0.486 114.882 114.554 -0.264 0.000 2.857 84 T HA 0.023 4.374 4.350 0.002 0.000 0.266 84 T C 1.519 175.851 174.700 -0.613 0.000 1.048 84 T CA 0.586 62.343 62.100 -0.572 0.000 1.139 84 T CB -0.224 68.124 68.868 -0.868 0.000 0.874 84 T HN 0.312 nan 8.240 nan 0.000 0.455 85 F N 0.601 120.494 119.950 -0.095 0.000 2.641 85 F HA 0.507 5.036 4.527 0.003 0.000 0.302 85 F C 2.074 177.873 175.800 -0.002 0.000 1.098 85 F CA -0.611 57.349 58.000 -0.066 0.000 1.318 85 F CB -0.170 38.770 39.000 -0.101 0.000 1.035 85 F HN 0.080 nan 8.300 nan 0.000 0.551 86 A N 0.283 123.183 122.820 0.132 0.000 1.865 86 A HA -0.200 4.121 4.320 0.002 0.000 0.217 86 A C 2.268 179.916 177.584 0.106 0.000 1.191 86 A CA 2.585 54.706 52.037 0.140 0.000 0.623 86 A CB -1.106 17.953 19.000 0.099 0.000 0.826 86 A HN 0.301 nan 8.150 nan 0.000 0.444 87 T N -0.285 114.311 114.554 0.070 0.000 2.904 87 T HA -0.043 4.308 4.350 0.002 0.000 0.267 87 T C 1.735 176.492 174.700 0.094 0.000 1.059 87 T CA 1.225 63.359 62.100 0.056 0.000 1.137 87 T CB -0.220 68.662 68.868 0.024 0.000 0.879 87 T HN 0.194 nan 8.240 nan 0.000 0.467 88 L N 1.178 122.491 121.223 0.149 0.000 2.141 88 L HA 0.102 4.443 4.340 0.002 0.000 0.209 88 L C 2.634 179.680 176.870 0.293 0.000 1.094 88 L CA 1.299 56.286 54.840 0.244 0.000 0.763 88 L CB -1.045 41.191 42.059 0.295 0.000 0.908 88 L HN 0.189 nan 8.230 nan 0.000 0.437 89 S N -0.892 114.931 115.700 0.205 0.000 2.368 89 S HA -0.172 4.300 4.470 0.002 0.000 0.224 89 S C 1.826 176.489 174.600 0.106 0.000 1.029 89 S CA 1.323 59.646 58.200 0.205 0.000 0.988 89 S CB -0.123 63.210 63.200 0.222 0.000 0.838 89 S HN 0.571 nan 8.310 nan 0.000 0.462 90 E N 0.593 120.827 120.200 0.058 0.000 2.051 90 E HA -0.158 4.193 4.350 0.002 0.000 0.192 90 E C 2.165 178.734 176.600 -0.053 0.000 0.991 90 E CA 1.317 57.707 56.400 -0.016 0.000 0.799 90 E CB -0.415 29.285 29.700 -0.000 0.000 0.748 90 E HN 0.463 nan 8.360 nan 0.000 0.449 91 L N 0.955 122.176 121.223 -0.004 0.000 2.042 91 L HA -0.208 4.134 4.340 0.002 0.000 0.210 91 L C 2.082 178.871 176.870 -0.135 0.000 1.076 91 L CA 2.018 56.820 54.840 -0.063 0.000 0.749 91 L CB -0.473 41.565 42.059 -0.036 0.000 0.893 91 L HN 0.071 nan 8.230 nan 0.000 0.432 92 H N -2.073 116.976 119.070 -0.035 0.000 2.421 92 H HA -0.161 4.397 4.556 0.002 0.000 0.298 92 H C 2.337 177.583 175.328 -0.136 0.000 1.087 92 H CA 1.836 57.911 56.048 0.045 0.000 1.330 92 H CB -0.350 29.625 29.762 0.354 0.000 1.388 92 H HN 0.581 nan 8.280 nan 0.000 0.526 93 C N 0.278 119.339 119.300 -0.398 0.000 2.675 93 C HA -0.079 4.382 4.460 0.002 0.000 0.285 93 C C 2.222 176.966 174.990 -0.411 0.000 1.282 93 C CA 0.947 59.514 59.018 -0.751 0.000 1.708 93 C CB -0.444 26.640 27.740 -1.092 0.000 2.134 93 C HN 0.555 nan 8.230 nan 0.000 0.494 94 D N 0.134 120.352 120.400 -0.304 0.000 2.224 94 D HA -0.042 4.600 4.640 0.002 0.000 0.205 94 D C 2.020 178.136 176.300 -0.307 0.000 0.965 94 D CA 1.205 55.086 54.000 -0.198 0.000 0.852 94 D CB -0.156 40.620 40.800 -0.041 0.000 0.947 94 D HN 0.456 nan 8.370 nan 0.000 0.494 95 K N -0.492 119.698 120.400 -0.350 0.000 2.273 95 K HA 0.280 4.601 4.320 0.002 0.000 0.206 95 K C 2.029 178.397 176.600 -0.387 0.000 1.072 95 K CA 0.128 56.240 56.287 -0.292 0.000 0.953 95 K CB 0.174 32.576 32.500 -0.164 0.000 1.043 95 K HN -0.028 nan 8.250 nan 0.000 0.477 96 L N 0.037 121.044 121.223 -0.360 0.000 2.307 96 L HA 0.080 4.421 4.340 0.002 0.000 0.211 96 L C -0.222 176.581 176.870 -0.112 0.000 1.099 96 L CA 0.232 54.942 54.840 -0.216 0.000 0.816 96 L CB -0.445 41.481 42.059 -0.220 0.000 0.952 96 L HN 0.409 nan 8.230 nan 0.000 0.455 97 H N -0.633 118.474 119.070 0.062 0.000 2.770 97 H HA -0.100 4.457 4.556 0.002 0.000 0.309 97 H C -0.332 175.116 175.328 0.201 0.000 1.206 97 H CA 0.181 56.308 56.048 0.132 0.000 1.147 97 H CB -2.122 27.717 29.762 0.129 0.000 1.422 97 H HN 0.075 nan 8.280 nan 0.000 0.420 98 V N 1.505 121.511 119.914 0.154 0.000 2.385 98 V HA 0.045 4.166 4.120 0.002 0.000 0.269 98 V C 1.015 177.098 176.094 -0.017 0.000 1.043 98 V CA -0.533 61.685 62.300 -0.136 0.000 0.906 98 V CB 1.668 33.358 31.823 -0.222 0.000 0.995 98 V HN 0.300 nan 8.190 nan 0.000 0.467 99 D N 7.537 127.924 120.400 -0.021 0.000 2.417 99 D HA 0.119 4.761 4.640 0.002 0.000 0.250 99 D C -1.511 174.502 176.300 -0.478 0.000 1.166 99 D CA -1.830 52.099 54.000 -0.118 0.000 0.881 99 D CB 1.762 42.580 40.800 0.029 0.000 1.164 99 D HN 0.219 nan 8.370 nan 0.000 0.467 100 P HA -0.165 nan 4.420 nan 0.000 0.222 100 P C 0.905 177.896 177.300 -0.513 0.000 1.142 100 P CA 0.876 63.514 63.100 -0.769 0.000 0.788 100 P CB 0.260 31.637 31.700 -0.538 0.000 0.767 101 E N 0.287 120.300 120.200 -0.312 0.000 2.153 101 E HA -0.199 4.153 4.350 0.002 0.000 0.194 101 E C 1.546 178.045 176.600 -0.168 0.000 0.988 101 E CA 1.519 57.821 56.400 -0.163 0.000 0.811 101 E CB -1.142 28.517 29.700 -0.070 0.000 0.746 101 E HN 0.280 nan 8.360 nan 0.000 0.466 102 N N -1.050 117.490 118.700 -0.267 0.000 2.205 102 N HA -0.155 4.586 4.740 0.002 0.000 0.186 102 N C 1.160 176.579 175.510 -0.151 0.000 1.015 102 N CA 1.289 54.204 53.050 -0.224 0.000 0.862 102 N CB -0.209 38.087 38.487 -0.319 0.000 0.986 102 N HN 0.153 nan 8.380 nan 0.000 0.429 103 F N 0.894 120.794 119.950 -0.084 0.000 2.186 103 F HA 0.009 4.538 4.527 0.002 0.000 0.299 103 F C 2.169 177.924 175.800 -0.076 0.000 1.090 103 F CA 0.783 58.722 58.000 -0.102 0.000 1.307 103 F CB -0.484 38.427 39.000 -0.148 0.000 1.019 103 F HN -0.058 nan 8.300 nan 0.000 0.489 104 R N -0.045 120.499 120.500 0.073 0.000 2.093 104 R HA -0.007 4.334 4.340 0.002 0.000 0.224 104 R C 2.230 178.517 176.300 -0.022 0.000 1.101 104 R CA 0.777 56.892 56.100 0.026 0.000 0.979 104 R CB -0.519 29.781 30.300 0.001 0.000 0.877 104 R HN 0.272 nan 8.270 nan 0.000 0.441 105 L N 0.414 121.583 121.223 -0.090 0.000 2.017 105 L HA -0.198 4.143 4.340 0.002 0.000 0.208 105 L C 2.362 179.190 176.870 -0.069 0.000 1.073 105 L CA 0.927 55.643 54.840 -0.205 0.000 0.745 105 L CB -0.510 41.320 42.059 -0.381 0.000 0.894 105 L HN 0.200 nan 8.230 nan 0.000 0.432 106 L N 0.431 121.648 121.223 -0.010 0.000 2.012 106 L HA -0.130 4.211 4.340 0.002 0.000 0.210 106 L C 2.396 179.274 176.870 0.013 0.000 1.073 106 L CA 2.252 57.107 54.840 0.024 0.000 0.748 106 L CB -1.153 40.940 42.059 0.057 0.000 0.891 106 L HN 0.171 nan 8.230 nan 0.000 0.431 107 G N -0.671 108.146 108.800 0.028 0.000 2.476 107 G HA2 -0.366 3.596 3.960 0.002 0.000 0.218 107 G HA3 -0.366 3.596 3.960 0.002 0.000 0.218 107 G C 1.467 176.401 174.900 0.055 0.000 1.164 107 G CA 1.062 46.187 45.100 0.042 0.000 0.768 107 G HN 0.485 nan 8.290 nan 0.000 0.560 108 N N 0.177 118.910 118.700 0.055 0.000 2.188 108 N HA -0.072 4.669 4.740 0.002 0.000 0.184 108 N C 2.366 177.922 175.510 0.077 0.000 1.018 108 N CA 1.023 54.120 53.050 0.078 0.000 0.858 108 N CB -0.478 38.056 38.487 0.078 0.000 0.989 108 N HN 0.209 nan 8.380 nan 0.000 0.426 109 V N 1.574 121.530 119.914 0.070 0.000 2.295 109 V HA -0.189 3.932 4.120 0.002 0.000 0.246 109 V C 2.410 178.505 176.094 0.002 0.000 1.049 109 V CA 1.014 63.348 62.300 0.056 0.000 1.024 109 V CB -0.584 31.283 31.823 0.073 0.000 0.648 109 V HN 0.184 nan 8.190 nan 0.000 0.447 110 L N 0.328 121.537 121.223 -0.023 0.000 1.997 110 L HA -0.205 4.136 4.340 0.002 0.000 0.216 110 L C 2.411 179.240 176.870 -0.069 0.000 1.074 110 L CA 2.136 56.933 54.840 -0.072 0.000 0.763 110 L CB -0.761 41.220 42.059 -0.130 0.000 0.890 110 L HN 0.174 nan 8.230 nan 0.000 0.434 111 V N -1.284 118.631 119.914 0.001 0.000 2.392 111 V HA -0.384 3.738 4.120 0.002 0.000 0.249 111 V C 2.645 178.688 176.094 -0.084 0.000 1.059 111 V CA 1.918 64.228 62.300 0.017 0.000 1.051 111 V CB -1.040 30.901 31.823 0.198 0.000 0.658 111 V HN 0.658 nan 8.190 nan 0.000 0.455 112 C N -0.904 118.385 119.300 -0.018 0.000 2.440 112 C HA -0.065 4.396 4.460 0.002 0.000 0.278 112 C C 2.759 177.725 174.990 -0.041 0.000 1.295 112 C CA 0.649 59.658 59.018 -0.016 0.000 1.738 112 C CB -0.721 27.022 27.740 0.005 0.000 1.987 112 C HN 0.446 nan 8.230 nan 0.000 0.492 113 V N 0.974 120.857 119.914 -0.051 0.000 2.307 113 V HA -0.207 3.914 4.120 0.002 0.000 0.245 113 V C 2.336 178.412 176.094 -0.030 0.000 1.045 113 V CA 1.828 64.136 62.300 0.014 0.000 1.024 113 V CB -0.575 31.221 31.823 -0.046 0.000 0.651 113 V HN 0.544 nan 8.190 nan 0.000 0.449 114 L N 0.029 121.092 121.223 -0.268 0.000 2.046 114 L HA -0.178 4.164 4.340 0.002 0.000 0.208 114 L C 2.716 179.268 176.870 -0.530 0.000 1.077 114 L CA 1.647 56.227 54.840 -0.435 0.000 0.747 114 L CB -0.807 40.795 42.059 -0.762 0.000 0.896 114 L HN 0.364 nan 8.230 nan 0.000 0.432 115 A N -0.724 121.669 122.820 -0.712 0.000 1.902 115 A HA -0.294 4.028 4.320 0.002 0.000 0.217 115 A C 2.141 179.735 177.584 0.016 0.000 1.181 115 A CA 1.877 53.733 52.037 -0.302 0.000 0.623 115 A CB -0.810 18.177 19.000 -0.021 0.000 0.818 115 A HN 0.496 nan 8.150 nan 0.000 0.443 116 H N -0.602 118.427 119.070 -0.067 0.000 2.319 116 H HA -0.170 4.387 4.556 0.002 0.000 0.299 116 H C 1.978 177.248 175.328 -0.098 0.000 1.092 116 H CA 2.341 58.362 56.048 -0.044 0.000 1.302 116 H CB -0.402 29.354 29.762 -0.011 0.000 1.373 116 H HN 0.678 nan 8.280 nan 0.000 0.497 117 H N -1.791 117.106 119.070 -0.288 0.000 2.333 117 H HA -0.062 4.495 4.556 0.002 0.000 0.302 117 H C 1.384 176.386 175.328 -0.544 0.000 1.075 117 H CA 1.405 57.154 56.048 -0.498 0.000 1.348 117 H CB -0.017 29.402 29.762 -0.570 0.000 1.393 117 H HN 0.375 nan 8.280 nan 0.000 0.509 118 F N 0.285 120.223 119.950 -0.020 0.000 2.727 118 F HA 0.165 4.693 4.527 0.002 0.000 0.302 118 F C 1.967 177.793 175.800 0.043 0.000 1.097 118 F CA 0.337 58.346 58.000 0.016 0.000 1.330 118 F CB 0.143 39.182 39.000 0.065 0.000 1.084 118 F HN 0.211 nan 8.300 nan 0.000 0.578 119 G N 2.286 111.174 108.800 0.147 0.000 2.698 119 G HA2 -0.494 3.467 3.960 0.002 0.000 0.337 119 G HA3 -0.494 3.467 3.960 0.002 0.000 0.337 119 G C 1.650 176.664 174.900 0.190 0.000 1.286 119 G CA 1.268 46.444 45.100 0.126 0.000 1.000 119 G HN 0.384 nan 8.290 nan 0.000 0.547 120 K N 0.449 120.930 120.400 0.135 0.000 2.071 120 K HA -0.271 4.050 4.320 0.002 0.000 0.217 120 K C 2.119 178.809 176.600 0.149 0.000 1.054 120 K CA 2.418 58.777 56.287 0.120 0.000 0.937 120 K CB -0.598 31.954 32.500 0.087 0.000 0.719 120 K HN 0.609 nan 8.250 nan 0.000 0.454 121 E N 0.125 120.441 120.200 0.193 0.000 2.171 121 E HA -0.132 4.220 4.350 0.002 0.000 0.197 121 E C 0.232 176.947 176.600 0.191 0.000 0.997 121 E CA 0.775 57.287 56.400 0.186 0.000 0.810 121 E CB -0.116 29.736 29.700 0.253 0.000 0.738 121 E HN 0.314 nan 8.360 nan 0.000 0.467 122 F N 1.886 121.887 119.950 0.086 0.000 2.626 122 F HA 0.094 4.622 4.527 0.002 0.000 0.353 122 F C 0.253 176.088 175.800 0.059 0.000 1.230 122 F CA -0.359 57.675 58.000 0.057 0.000 1.298 122 F CB -0.346 38.707 39.000 0.088 0.000 1.670 122 F HN -0.209 nan 8.300 nan 0.000 0.633 123 T N 1.544 116.028 114.554 -0.116 0.000 2.868 123 T HA 0.234 4.585 4.350 0.002 0.000 0.292 123 T C -1.576 173.003 174.700 -0.203 0.000 1.028 123 T CA -1.588 60.452 62.100 -0.101 0.000 1.059 123 T CB 1.374 70.211 68.868 -0.052 0.000 0.991 123 T HN 0.154 nan 8.240 nan 0.000 0.531 124 P HA -0.068 nan 4.420 nan 0.000 0.216 124 P C -1.452 175.781 177.300 -0.112 0.000 1.157 124 P CA 1.517 64.562 63.100 -0.092 0.000 0.880 124 P CB -1.201 30.478 31.700 -0.035 0.000 0.791 125 P HA -0.072 nan 4.420 nan 0.000 0.219 125 P C 1.552 178.788 177.300 -0.106 0.000 1.150 125 P CA 0.999 64.053 63.100 -0.078 0.000 0.814 125 P CB -0.432 31.236 31.700 -0.054 0.000 0.787 126 V N 0.155 119.965 119.914 -0.175 0.000 2.453 126 V HA -0.213 3.909 4.120 0.002 0.000 0.247 126 V C 2.773 178.707 176.094 -0.268 0.000 1.048 126 V CA 1.705 63.894 62.300 -0.185 0.000 1.049 126 V CB -1.296 30.410 31.823 -0.196 0.000 0.672 126 V HN 0.176 nan 8.190 nan 0.000 0.457 127 Q N 0.537 120.005 119.800 -0.554 0.000 2.124 127 Q HA -0.219 4.122 4.340 0.002 0.000 0.202 127 Q C 2.234 178.220 176.000 -0.023 0.000 0.977 127 Q CA 2.028 57.584 55.803 -0.413 0.000 0.850 127 Q CB -0.284 28.247 28.738 -0.344 0.000 0.901 127 Q HN 0.594 nan 8.270 nan 0.000 0.429 128 A N 1.056 123.846 122.820 -0.049 0.000 1.883 128 A HA -0.174 4.147 4.320 0.002 0.000 0.217 128 A C 2.339 179.929 177.584 0.010 0.000 1.186 128 A CA 1.973 54.008 52.037 -0.003 0.000 0.624 128 A CB -1.132 17.855 19.000 -0.021 0.000 0.822 128 A HN 0.601 nan 8.150 nan 0.000 0.444 129 A N -1.940 120.871 122.820 -0.016 0.000 1.933 129 A HA -0.067 4.254 4.320 0.002 0.000 0.218 129 A C 2.096 179.629 177.584 -0.085 0.000 1.175 129 A CA 1.543 53.538 52.037 -0.070 0.000 0.628 129 A CB -0.740 18.193 19.000 -0.112 0.000 0.814 129 A HN 0.589 nan 8.150 nan 0.000 0.444 130 Y N 0.162 120.483 120.300 0.035 0.000 2.293 130 Y HA -0.168 4.384 4.550 0.002 0.000 0.291 130 Y C 2.799 178.770 175.900 0.119 0.000 1.137 130 Y CA 1.666 59.842 58.100 0.126 0.000 1.202 130 Y CB 0.006 38.635 38.460 0.281 0.000 0.990 130 Y HN 0.328 nan 8.280 nan 0.000 0.537 131 Q N 0.375 120.304 119.800 0.216 0.000 2.124 131 Q HA -0.185 4.157 4.340 0.002 0.000 0.202 131 Q C 1.940 177.994 176.000 0.090 0.000 0.977 131 Q CA 1.314 57.208 55.803 0.151 0.000 0.850 131 Q CB -0.229 28.578 28.738 0.114 0.000 0.901 131 Q HN 0.518 nan 8.270 nan 0.000 0.429 132 K N 0.016 120.444 120.400 0.046 0.000 2.155 132 K HA -0.046 4.275 4.320 0.002 0.000 0.203 132 K C 2.169 178.765 176.600 -0.007 0.000 1.052 132 K CA 0.917 57.210 56.287 0.011 0.000 0.948 132 K CB 0.116 32.605 32.500 -0.019 0.000 0.728 132 K HN -0.007 nan 8.250 nan 0.000 0.448 133 V N 1.399 121.297 119.914 -0.027 0.000 2.379 133 V HA -0.198 3.924 4.120 0.002 0.000 0.245 133 V C 2.394 178.511 176.094 0.039 0.000 1.044 133 V CA 1.630 63.897 62.300 -0.055 0.000 1.036 133 V CB -0.401 31.318 31.823 -0.172 0.000 0.664 133 V HN 0.189 nan 8.190 nan 0.000 0.453 134 V N -0.331 119.668 119.914 0.141 0.000 2.343 134 V HA -0.161 3.960 4.120 0.002 0.000 0.247 134 V C 2.539 178.683 176.094 0.083 0.000 1.051 134 V CA 1.922 64.326 62.300 0.174 0.000 1.036 134 V CB -1.545 30.392 31.823 0.190 0.000 0.654 134 V HN 0.375 nan 8.190 nan 0.000 0.451 135 A N 1.542 124.400 122.820 0.063 0.000 1.883 135 A HA 0.003 4.324 4.320 0.002 0.000 0.217 135 A C 2.445 180.036 177.584 0.012 0.000 1.186 135 A CA 2.309 54.368 52.037 0.038 0.000 0.624 135 A CB -1.639 17.383 19.000 0.037 0.000 0.822 135 A HN 0.728 nan 8.150 nan 0.000 0.444 136 G N -0.554 108.245 108.800 -0.002 0.000 2.459 136 G HA2 -0.162 3.799 3.960 0.002 0.000 0.217 136 G HA3 -0.162 3.799 3.960 0.002 0.000 0.217 136 G C 1.547 176.415 174.900 -0.052 0.000 1.183 136 G CA 1.356 46.442 45.100 -0.023 0.000 0.776 136 G HN 0.332 nan 8.290 nan 0.000 0.552 137 V N 1.647 121.511 119.914 -0.083 0.000 2.287 137 V HA -0.175 3.946 4.120 0.002 0.000 0.248 137 V C 3.364 179.294 176.094 -0.274 0.000 1.053 137 V CA 2.188 64.356 62.300 -0.220 0.000 1.027 137 V CB -0.959 30.732 31.823 -0.219 0.000 0.646 137 V HN 0.500 nan 8.190 nan 0.000 0.447 138 A N -0.093 122.649 122.820 -0.130 0.000 1.908 138 A HA -0.256 4.065 4.320 0.002 0.000 0.218 138 A C 2.135 179.700 177.584 -0.032 0.000 1.181 138 A CA 2.085 54.084 52.037 -0.064 0.000 0.627 138 A CB -0.699 18.341 19.000 0.067 0.000 0.818 138 A HN 0.615 nan 8.150 nan 0.000 0.445 139 N N 0.106 118.797 118.700 -0.016 0.000 2.120 139 N HA -0.128 4.613 4.740 0.002 0.000 0.188 139 N C 2.036 177.569 175.510 0.038 0.000 1.024 139 N CA 1.396 54.459 53.050 0.022 0.000 0.852 139 N CB -0.336 38.161 38.487 0.018 0.000 1.003 139 N HN 0.466 nan 8.380 nan 0.000 0.424 140 A N 1.636 124.447 122.820 -0.017 0.000 1.883 140 A HA -0.098 4.224 4.320 0.002 0.000 0.217 140 A C 2.360 179.975 177.584 0.051 0.000 1.186 140 A CA 1.003 53.062 52.037 0.035 0.000 0.624 140 A CB -0.876 18.180 19.000 0.093 0.000 0.822 140 A HN 0.227 nan 8.150 nan 0.000 0.444 141 L N -1.098 120.014 121.223 -0.185 0.000 2.191 141 L HA -0.165 4.176 4.340 0.002 0.000 0.212 141 L C 2.769 179.689 176.870 0.083 0.000 1.103 141 L CA 0.952 55.615 54.840 -0.294 0.000 0.769 141 L CB -0.214 41.227 42.059 -1.030 0.000 0.908 141 L HN 0.468 nan 8.230 nan 0.000 0.438 142 A N -2.083 120.829 122.820 0.154 0.000 2.195 142 A HA -0.142 4.179 4.320 0.002 0.000 0.210 142 A C 2.076 179.851 177.584 0.319 0.000 1.165 142 A CA 0.247 52.405 52.037 0.201 0.000 0.806 142 A CB -0.701 18.321 19.000 0.036 0.000 0.847 142 A HN 0.498 nan 8.150 nan 0.000 0.482 143 H N 0.835 120.017 119.070 0.187 0.000 2.321 143 H HA -0.138 4.419 4.556 0.002 0.000 0.295 143 H C 0.681 176.129 175.328 0.201 0.000 1.102 143 H CA 1.829 57.971 56.048 0.156 0.000 1.266 143 H CB 0.141 29.966 29.762 0.106 0.000 1.363 143 H HN 0.238 nan 8.280 nan 0.000 0.492 144 K N 0.538 120.952 120.400 0.022 0.000 2.458 144 K HA 0.006 4.327 4.320 0.002 0.000 0.194 144 K C -0.263 176.431 176.600 0.156 0.000 1.024 144 K CA -0.132 56.127 56.287 -0.046 0.000 1.108 144 K CB -0.279 32.210 32.500 -0.017 0.000 0.846 144 K HN 0.357 nan 8.250 nan 0.000 0.518 145 Y N 1.619 121.971 120.300 0.086 0.000 2.497 145 Y HA -0.039 4.512 4.550 0.003 0.000 0.334 145 Y C 1.146 177.114 175.900 0.113 0.000 1.199 145 Y CA 0.095 58.250 58.100 0.091 0.000 1.425 145 Y CB 0.449 38.943 38.460 0.057 0.000 1.291 145 Y HN 0.282 nan 8.280 nan 0.000 0.562 146 H N 0.000 119.138 119.070 0.113 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.089 56.048 0.068 0.000 1.023 146 H CB 0.000 29.771 29.762 0.016 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496