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 1y5k_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVAP 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 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 2 H N 2.595 121.640 119.070 -0.042 0.000 5.556 2 H HA 0.063 4.620 4.556 0.002 0.000 0.132 2 H C -0.926 174.375 175.328 -0.045 0.000 0.496 2 H CA 0.828 56.853 56.048 -0.038 0.000 1.281 2 H CB -0.140 29.604 29.762 -0.029 0.000 1.411 2 H HN 0.477 nan 8.280 nan 0.000 1.025 3 L N 1.982 123.111 121.223 -0.156 0.000 2.307 3 L HA 0.140 4.481 4.340 0.002 0.000 0.282 3 L C 0.876 177.602 176.870 -0.239 0.000 1.051 3 L CA -0.450 54.288 54.840 -0.170 0.000 0.804 3 L CB 1.679 43.657 42.059 -0.135 0.000 1.197 3 L HN 0.210 nan 8.230 nan 0.000 0.431 4 T N 3.998 118.422 114.554 -0.217 0.000 2.904 4 T HA 0.143 4.494 4.350 0.002 0.000 0.290 4 T C -1.648 172.973 174.700 -0.132 0.000 1.018 4 T CA -1.092 60.895 62.100 -0.189 0.000 1.075 4 T CB 1.537 70.318 68.868 -0.145 0.000 0.986 4 T HN 0.404 nan 8.240 nan 0.000 0.523 5 P HA -0.179 nan 4.420 nan 0.000 0.214 5 P C 1.558 178.813 177.300 -0.075 0.000 1.169 5 P CA 1.124 64.173 63.100 -0.085 0.000 0.908 5 P CB 0.077 31.736 31.700 -0.069 0.000 0.791 6 E N -0.041 120.119 120.200 -0.066 0.000 2.409 6 E HA -0.177 4.175 4.350 0.002 0.000 0.198 6 E C 1.503 178.064 176.600 -0.065 0.000 1.024 6 E CA 1.045 57.411 56.400 -0.056 0.000 0.861 6 E CB -0.664 29.009 29.700 -0.044 0.000 0.788 6 E HN 0.448 nan 8.360 nan 0.000 0.521 7 E N 1.426 121.575 120.200 -0.084 0.000 2.057 7 E HA -0.027 4.325 4.350 0.002 0.000 0.190 7 E C 1.958 178.488 176.600 -0.117 0.000 0.969 7 E CA 0.365 56.706 56.400 -0.099 0.000 0.812 7 E CB 0.047 29.683 29.700 -0.106 0.000 0.777 7 E HN 0.126 nan 8.360 nan 0.000 0.455 8 K N 0.880 121.208 120.400 -0.119 0.000 2.077 8 K HA -0.212 4.109 4.320 0.002 0.000 0.213 8 K C 2.385 178.928 176.600 -0.095 0.000 1.051 8 K CA 1.875 58.089 56.287 -0.121 0.000 0.929 8 K CB -0.304 32.131 32.500 -0.107 0.000 0.715 8 K HN 0.005 nan 8.250 nan 0.000 0.451 9 S N 0.109 115.767 115.700 -0.070 0.000 2.428 9 S HA -0.021 4.450 4.470 0.002 0.000 0.230 9 S C 2.021 176.604 174.600 -0.028 0.000 1.014 9 S CA 0.848 59.022 58.200 -0.043 0.000 0.957 9 S CB -0.066 63.112 63.200 -0.036 0.000 0.784 9 S HN 0.331 nan 8.310 nan 0.000 0.499 10 A N 1.009 123.804 122.820 -0.041 0.000 1.898 10 A HA 0.112 4.433 4.320 0.002 0.000 0.216 10 A C 2.338 179.933 177.584 0.018 0.000 1.181 10 A CA 1.510 53.537 52.037 -0.017 0.000 0.620 10 A CB -0.982 17.996 19.000 -0.035 0.000 0.819 10 A HN 0.450 nan 8.150 nan 0.000 0.442 11 V N -0.723 119.147 119.914 -0.074 0.000 2.270 11 V HA -0.220 3.902 4.120 0.002 0.000 0.245 11 V C 2.755 178.904 176.094 0.092 0.000 1.043 11 V CA 2.528 64.741 62.300 -0.144 0.000 1.014 11 V CB -1.162 30.417 31.823 -0.407 0.000 0.645 11 V HN 0.575 nan 8.190 nan 0.000 0.447 12 T N 0.107 114.683 114.554 0.037 0.000 2.652 12 T HA -0.226 4.125 4.350 0.002 0.000 0.267 12 T C 2.009 176.805 174.700 0.160 0.000 1.039 12 T CA 1.914 64.077 62.100 0.104 0.000 1.153 12 T CB -0.454 68.432 68.868 0.030 0.000 0.863 12 T HN 0.570 nan 8.240 nan 0.000 0.428 13 A N 0.670 123.548 122.820 0.096 0.000 1.908 13 A HA -0.049 4.273 4.320 0.002 0.000 0.218 13 A C 2.257 179.892 177.584 0.085 0.000 1.181 13 A CA 1.516 53.598 52.037 0.075 0.000 0.627 13 A CB -0.872 18.149 19.000 0.035 0.000 0.818 13 A HN 0.465 nan 8.150 nan 0.000 0.445 14 L N -1.498 119.792 121.223 0.111 0.000 2.093 14 L HA -0.112 4.229 4.340 0.002 0.000 0.208 14 L C 2.325 179.267 176.870 0.120 0.000 1.085 14 L CA 1.478 56.325 54.840 0.012 0.000 0.755 14 L CB -0.300 41.789 42.059 0.050 0.000 0.904 14 L HN 0.718 nan 8.230 nan 0.000 0.435 15 W N 0.080 121.455 121.300 0.125 0.000 2.465 15 W HA -0.092 4.569 4.660 0.002 0.000 0.268 15 W C 1.732 178.329 176.519 0.129 0.000 1.242 15 W CA 0.979 58.429 57.345 0.176 0.000 1.248 15 W CB -0.133 29.457 29.460 0.217 0.000 1.118 15 W HN 0.357 nan 8.180 nan 0.000 0.587 16 G N 0.505 109.396 108.800 0.152 0.000 2.679 16 G HA2 -0.205 3.756 3.960 0.002 0.000 0.212 16 G HA3 -0.205 3.756 3.960 0.002 0.000 0.212 16 G C 1.370 176.273 174.900 0.005 0.000 1.137 16 G CA 0.346 45.484 45.100 0.064 0.000 0.787 16 G HN 0.245 nan 8.290 nan 0.000 0.534 17 K N -0.205 120.202 120.400 0.013 0.000 2.358 17 K HA 0.238 4.560 4.320 0.002 0.000 0.200 17 K C -0.056 176.591 176.600 0.079 0.000 1.030 17 K CA -0.239 56.098 56.287 0.083 0.000 1.097 17 K CB 1.464 34.085 32.500 0.202 0.000 0.862 17 K HN 0.086 nan 8.250 nan 0.000 0.534 18 V N 3.054 122.899 119.914 -0.115 0.000 2.530 18 V HA 0.023 4.144 4.120 0.002 0.000 0.282 18 V C 0.199 176.110 176.094 -0.305 0.000 1.048 18 V CA -0.735 61.405 62.300 -0.267 0.000 0.997 18 V CB 0.983 32.349 31.823 -0.761 0.000 0.987 18 V HN 0.252 nan 8.190 nan 0.000 0.477 19 N N 5.043 123.602 118.700 -0.234 0.000 2.482 19 N HA 0.091 4.833 4.740 0.002 0.000 0.242 19 N C 0.775 176.157 175.510 -0.214 0.000 1.100 19 N CA 0.099 53.043 53.050 -0.177 0.000 0.946 19 N CB 1.463 39.881 38.487 -0.115 0.000 1.227 19 N HN 0.394 nan 8.380 nan 0.000 0.508 20 V N 3.563 123.363 119.914 -0.191 0.000 2.255 20 V HA -0.282 3.839 4.120 0.002 0.000 0.247 20 V C 1.462 177.509 176.094 -0.080 0.000 1.051 20 V CA 1.893 64.115 62.300 -0.130 0.000 1.018 20 V CB -0.455 31.358 31.823 -0.017 0.000 0.641 20 V HN 0.584 nan 8.190 nan 0.000 0.445 21 D N -0.001 120.367 120.400 -0.054 0.000 2.160 21 D HA -0.228 4.413 4.640 0.002 0.000 0.189 21 D C 2.174 178.432 176.300 -0.069 0.000 1.003 21 D CA 1.917 55.890 54.000 -0.044 0.000 0.846 21 D CB -0.364 40.416 40.800 -0.032 0.000 0.949 21 D HN 0.587 nan 8.370 nan 0.000 0.446 22 E N 0.013 120.160 120.200 -0.089 0.000 2.047 22 E HA -0.101 4.250 4.350 0.002 0.000 0.191 22 E C 2.348 178.860 176.600 -0.148 0.000 0.987 22 E CA 0.639 56.985 56.400 -0.090 0.000 0.799 22 E CB -0.025 29.644 29.700 -0.053 0.000 0.752 22 E HN 0.087 nan 8.360 nan 0.000 0.449 23 V N 0.968 120.740 119.914 -0.237 0.000 2.343 23 V HA -0.184 3.938 4.120 0.002 0.000 0.247 23 V C 2.348 178.332 176.094 -0.182 0.000 1.051 23 V CA 1.999 64.115 62.300 -0.307 0.000 1.036 23 V CB -0.854 30.744 31.823 -0.375 0.000 0.654 23 V HN 0.411 nan 8.190 nan 0.000 0.451 24 G N -0.167 108.563 108.800 -0.117 0.000 2.422 24 G HA2 -0.141 3.820 3.960 0.002 0.000 0.218 24 G HA3 -0.141 3.820 3.960 0.002 0.000 0.218 24 G C 1.580 176.428 174.900 -0.088 0.000 1.146 24 G CA 0.907 45.960 45.100 -0.079 0.000 0.769 24 G HN 0.588 nan 8.290 nan 0.000 0.547 25 G N -0.040 108.710 108.800 -0.084 0.000 2.421 25 G HA2 -0.041 3.920 3.960 0.002 0.000 0.217 25 G HA3 -0.041 3.920 3.960 0.002 0.000 0.217 25 G C 1.553 176.400 174.900 -0.087 0.000 1.143 25 G CA 0.838 45.893 45.100 -0.075 0.000 0.784 25 G HN 0.472 nan 8.290 nan 0.000 0.541 26 E N 0.264 120.402 120.200 -0.103 0.000 2.072 26 E HA 0.008 4.360 4.350 0.002 0.000 0.190 26 E C 2.927 179.461 176.600 -0.111 0.000 0.982 26 E CA 0.617 56.951 56.400 -0.110 0.000 0.803 26 E CB -0.061 29.566 29.700 -0.121 0.000 0.755 26 E HN 0.351 nan 8.360 nan 0.000 0.453 27 A N 1.185 123.933 122.820 -0.120 0.000 1.865 27 A HA -0.195 4.126 4.320 0.002 0.000 0.217 27 A C 2.117 179.648 177.584 -0.087 0.000 1.191 27 A CA 1.168 53.141 52.037 -0.106 0.000 0.623 27 A CB -0.612 18.315 19.000 -0.122 0.000 0.826 27 A HN 0.254 nan 8.150 nan 0.000 0.444 28 L N -0.048 121.116 121.223 -0.098 0.000 2.093 28 L HA 0.036 4.378 4.340 0.002 0.000 0.208 28 L C 2.430 179.239 176.870 -0.103 0.000 1.085 28 L CA 2.070 56.847 54.840 -0.106 0.000 0.755 28 L CB -0.998 40.975 42.059 -0.142 0.000 0.904 28 L HN 0.326 nan 8.230 nan 0.000 0.435 29 G N -1.073 107.672 108.800 -0.092 0.000 2.422 29 G HA2 -0.245 3.716 3.960 0.002 0.000 0.218 29 G HA3 -0.245 3.716 3.960 0.002 0.000 0.218 29 G C 1.799 176.656 174.900 -0.073 0.000 1.146 29 G CA 0.629 45.681 45.100 -0.080 0.000 0.769 29 G HN 0.337 nan 8.290 nan 0.000 0.547 30 R N -0.706 119.750 120.500 -0.072 0.000 2.092 30 R HA 0.052 4.393 4.340 0.002 0.000 0.231 30 R C 2.469 178.734 176.300 -0.058 0.000 1.119 30 R CA 0.923 56.981 56.100 -0.070 0.000 0.970 30 R CB -0.444 29.816 30.300 -0.067 0.000 0.864 30 R HN 0.367 nan 8.270 nan 0.000 0.440 31 L N 1.116 122.328 121.223 -0.018 0.000 2.042 31 L HA -0.174 4.167 4.340 0.002 0.000 0.210 31 L C 1.833 178.703 176.870 -0.000 0.000 1.076 31 L CA 1.745 56.614 54.840 0.049 0.000 0.749 31 L CB -0.264 41.818 42.059 0.038 0.000 0.893 31 L HN 0.148 nan 8.230 nan 0.000 0.432 32 L N -1.917 119.285 121.223 -0.034 0.000 2.217 32 L HA -0.133 4.208 4.340 0.002 0.000 0.211 32 L C 2.246 179.077 176.870 -0.066 0.000 1.107 32 L CA 0.548 55.368 54.840 -0.034 0.000 0.783 32 L CB -0.462 41.577 42.059 -0.033 0.000 0.919 32 L HN 0.143 nan 8.230 nan 0.000 0.442 33 V N -1.337 118.524 119.914 -0.088 0.000 2.500 33 V HA -0.112 4.010 4.120 0.002 0.000 0.243 33 V C 2.222 178.211 176.094 -0.175 0.000 1.039 33 V CA 0.893 63.132 62.300 -0.101 0.000 1.053 33 V CB 0.459 32.230 31.823 -0.087 0.000 0.695 33 V HN 0.133 nan 8.190 nan 0.000 0.463 34 V N -1.351 118.398 119.914 -0.275 0.000 2.591 34 V HA -0.068 4.054 4.120 0.002 0.000 0.249 34 V C 0.650 176.246 176.094 -0.830 0.000 1.053 34 V CA 1.227 63.211 62.300 -0.527 0.000 1.068 34 V CB -0.462 30.976 31.823 -0.641 0.000 0.689 34 V HN 0.610 nan 8.190 nan 0.000 0.462 35 Y N -0.146 119.922 120.300 -0.387 0.000 2.748 35 Y HA 0.400 4.951 4.550 0.002 0.000 0.359 35 Y C -1.861 173.527 175.900 -0.853 0.000 1.030 35 Y CA -2.783 54.757 58.100 -0.932 0.000 1.169 35 Y CB 0.504 38.316 38.460 -1.080 0.000 1.127 35 Y HN 0.158 nan 8.280 nan 0.000 0.644 36 P HA -0.172 nan 4.420 nan 0.000 0.223 36 P C 1.042 178.373 177.300 0.052 0.000 1.144 36 P CA 1.354 64.419 63.100 -0.058 0.000 0.783 36 P CB -0.137 31.601 31.700 0.064 0.000 0.771 37 W N 0.280 121.645 121.300 0.108 0.000 2.595 37 W HA -0.032 4.629 4.660 0.002 0.000 0.257 37 W C 1.503 178.070 176.519 0.079 0.000 1.267 37 W CA 1.201 58.585 57.345 0.065 0.000 1.300 37 W CB -2.331 27.159 29.460 0.050 0.000 1.120 37 W HN -0.071 nan 8.180 nan 0.000 0.618 38 T N -1.653 112.852 114.554 -0.082 0.000 3.051 38 T HA -0.145 4.207 4.350 0.002 0.000 0.269 38 T C 1.485 176.343 174.700 0.265 0.000 1.127 38 T CA 1.278 63.454 62.100 0.127 0.000 1.107 38 T CB -0.490 68.415 68.868 0.062 0.000 0.898 38 T HN 0.436 nan 8.240 nan 0.000 0.517 39 Q N 1.006 120.913 119.800 0.179 0.000 2.437 39 Q HA -0.043 4.298 4.340 0.002 0.000 0.210 39 Q C 2.446 178.489 176.000 0.072 0.000 0.972 39 Q CA 0.758 56.695 55.803 0.224 0.000 0.903 39 Q CB -0.262 28.555 28.738 0.130 0.000 0.967 39 Q HN 0.760 nan 8.270 nan 0.000 0.486 40 R N -0.367 120.071 120.500 -0.103 0.000 2.241 40 R HA -0.109 4.232 4.340 0.002 0.000 0.224 40 R C 0.711 176.691 176.300 -0.533 0.000 1.101 40 R CA 1.175 57.077 56.100 -0.330 0.000 0.995 40 R CB -0.183 29.822 30.300 -0.491 0.000 0.870 40 R HN 0.168 nan 8.270 nan 0.000 0.463 41 F N -0.453 119.286 119.950 -0.352 0.000 2.727 41 F HA 0.274 4.802 4.527 0.002 0.000 0.302 41 F C 0.197 175.478 175.800 -0.866 0.000 1.097 41 F CA -0.192 57.419 58.000 -0.647 0.000 1.330 41 F CB 0.465 38.910 39.000 -0.925 0.000 1.084 41 F HN -0.110 nan 8.300 nan 0.000 0.578 42 F N -0.407 119.469 119.950 -0.123 0.000 2.841 42 F HA 0.276 4.805 4.527 0.002 0.000 0.358 42 F C 1.421 177.093 175.800 -0.213 0.000 1.261 42 F CA -0.821 56.939 58.000 -0.401 0.000 1.233 42 F CB -0.292 38.407 39.000 -0.501 0.000 1.008 42 F HN -0.166 nan 8.300 nan 0.000 0.507 43 E N 0.246 120.445 120.200 -0.001 0.000 2.085 43 E HA -0.180 4.172 4.350 0.002 0.000 0.194 43 E C 2.127 178.795 176.600 0.113 0.000 0.994 43 E CA 1.822 58.250 56.400 0.048 0.000 0.801 43 E CB -0.339 29.370 29.700 0.015 0.000 0.743 43 E HN 0.421 nan 8.360 nan 0.000 0.453 44 S N 0.079 115.869 115.700 0.150 0.000 2.561 44 S HA -0.010 4.462 4.470 0.002 0.000 0.225 44 S C 1.601 176.422 174.600 0.370 0.000 0.977 44 S CA 0.016 58.347 58.200 0.220 0.000 0.926 44 S CB -0.309 63.010 63.200 0.198 0.000 0.769 44 S HN 0.006 nan 8.310 nan 0.000 0.533 45 F N 2.913 122.927 119.950 0.107 0.000 2.451 45 F HA 0.322 4.850 4.527 0.002 0.000 0.299 45 F C 1.995 177.827 175.800 0.052 0.000 1.101 45 F CA -0.129 57.919 58.000 0.081 0.000 1.436 45 F CB -1.102 37.956 39.000 0.095 0.000 1.074 45 F HN 0.513 nan 8.300 nan 0.000 0.553 46 G N -0.267 108.676 108.800 0.238 0.000 2.464 46 G HA2 -0.233 3.729 3.960 0.002 0.000 0.216 46 G HA3 -0.233 3.729 3.960 0.002 0.000 0.216 46 G C -0.836 174.131 174.900 0.111 0.000 1.186 46 G CA -0.365 44.816 45.100 0.135 0.000 1.010 46 G HN 0.148 nan 8.290 nan 0.000 0.585 47 D N 1.013 121.459 120.400 0.077 0.000 2.401 47 D HA 0.443 5.085 4.640 0.002 0.000 0.254 47 D C 1.054 177.392 176.300 0.062 0.000 1.192 47 D CA 0.387 54.422 54.000 0.058 0.000 0.885 47 D CB 0.264 41.087 40.800 0.038 0.000 1.147 47 D HN 0.495 nan 8.370 nan 0.000 0.478 48 L N 2.882 124.140 121.223 0.058 0.000 3.431 48 L HA 0.070 4.411 4.340 0.002 0.000 0.316 48 L C 1.623 178.514 176.870 0.036 0.000 1.305 48 L CA -0.182 54.689 54.840 0.052 0.000 0.995 48 L CB 0.325 42.427 42.059 0.071 0.000 1.411 48 L HN 0.288 nan 8.230 nan 0.000 0.610 49 S N -0.931 114.787 115.700 0.030 0.000 2.368 49 S HA -0.069 4.403 4.470 0.002 0.000 0.225 49 S C 1.094 175.703 174.600 0.016 0.000 1.030 49 S CA 1.367 59.581 58.200 0.023 0.000 0.999 49 S CB -0.418 62.794 63.200 0.020 0.000 0.844 49 S HN 0.588 nan 8.310 nan 0.000 0.459 50 T N -2.464 112.096 114.554 0.010 0.000 2.901 50 T HA 0.530 4.882 4.350 0.002 0.000 0.293 50 T C -2.779 171.918 174.700 -0.005 0.000 1.084 50 T CA -2.008 60.093 62.100 0.002 0.000 1.008 50 T CB 1.674 70.543 68.868 0.001 0.000 1.170 50 T HN -0.229 nan 8.240 nan 0.000 0.509 51 P HA -0.089 nan 4.420 nan 0.000 0.215 51 P C 1.103 178.390 177.300 -0.021 0.000 1.157 51 P CA 1.207 64.293 63.100 -0.023 0.000 0.874 51 P CB -0.014 31.669 31.700 -0.028 0.000 0.790 52 D N -0.238 120.152 120.400 -0.017 0.000 2.092 52 D HA -0.177 4.465 4.640 0.002 0.000 0.193 52 D C 2.010 178.303 176.300 -0.012 0.000 0.994 52 D CA 1.745 55.735 54.000 -0.016 0.000 0.828 52 D CB -0.732 40.060 40.800 -0.013 0.000 0.963 52 D HN 0.085 nan 8.370 nan 0.000 0.450 53 A N 1.152 123.969 122.820 -0.005 0.000 1.917 53 A HA -0.176 4.145 4.320 0.002 0.000 0.219 53 A C 2.636 180.221 177.584 0.002 0.000 1.182 53 A CA 1.634 53.672 52.037 0.002 0.000 0.633 53 A CB -0.849 18.157 19.000 0.011 0.000 0.819 53 A HN 0.166 nan 8.150 nan 0.000 0.448 54 V N -0.089 119.824 119.914 -0.002 0.000 2.358 54 V HA -0.249 3.873 4.120 0.002 0.000 0.246 54 V C 2.634 178.717 176.094 -0.020 0.000 1.047 54 V CA 1.887 64.183 62.300 -0.005 0.000 1.035 54 V CB -0.692 31.121 31.823 -0.016 0.000 0.658 54 V HN 0.515 nan 8.190 nan 0.000 0.452 55 M N 0.687 120.270 119.600 -0.029 0.000 2.229 55 M HA 0.006 4.487 4.480 0.002 0.000 0.264 55 M C 2.270 178.549 176.300 -0.034 0.000 1.063 55 M CA 1.896 57.173 55.300 -0.038 0.000 1.114 55 M CB -1.734 30.840 32.600 -0.045 0.000 1.387 55 M HN 0.430 nan 8.290 nan 0.000 0.420 56 G N 0.522 109.306 108.800 -0.026 0.000 2.511 56 G HA2 -0.141 3.820 3.960 0.002 0.000 0.217 56 G HA3 -0.141 3.820 3.960 0.002 0.000 0.217 56 G C 0.842 175.726 174.900 -0.026 0.000 1.133 56 G CA -0.111 44.974 45.100 -0.025 0.000 0.792 56 G HN 0.444 nan 8.290 nan 0.000 0.539 57 N N 1.437 120.125 118.700 -0.020 0.000 2.414 57 N HA 0.051 4.792 4.740 0.002 0.000 0.268 57 N C -1.349 174.130 175.510 -0.053 0.000 1.286 57 N CA -1.259 51.778 53.050 -0.023 0.000 0.896 57 N CB 1.881 40.373 38.487 0.009 0.000 1.093 57 N HN -0.012 nan 8.380 nan 0.000 0.480 58 P HA -0.048 nan 4.420 nan 0.000 0.220 58 P C 0.868 178.082 177.300 -0.144 0.000 1.152 58 P CA 1.146 64.193 63.100 -0.087 0.000 0.812 58 P CB 0.401 32.056 31.700 -0.076 0.000 0.792 59 K N -0.447 119.808 120.400 -0.242 0.000 2.217 59 K HA -0.012 4.309 4.320 0.002 0.000 0.202 59 K C 1.940 178.268 176.600 -0.454 0.000 1.051 59 K CA 0.700 56.683 56.287 -0.507 0.000 0.952 59 K CB -0.452 31.509 32.500 -0.900 0.000 0.736 59 K HN -0.019 nan 8.250 nan 0.000 0.453 60 V N 1.753 121.561 119.914 -0.177 0.000 2.270 60 V HA -0.252 3.869 4.120 0.002 0.000 0.245 60 V C 2.022 178.107 176.094 -0.015 0.000 1.043 60 V CA 1.714 64.022 62.300 0.014 0.000 1.014 60 V CB -0.261 31.575 31.823 0.021 0.000 0.645 60 V HN 0.287 nan 8.190 nan 0.000 0.447 61 K N 0.059 120.431 120.400 -0.047 0.000 2.097 61 K HA -0.142 4.179 4.320 0.002 0.000 0.206 61 K C 2.196 178.783 176.600 -0.022 0.000 1.049 61 K CA 1.516 57.779 56.287 -0.040 0.000 0.933 61 K CB -0.354 32.119 32.500 -0.045 0.000 0.717 61 K HN 0.490 nan 8.250 nan 0.000 0.442 62 A N 0.665 123.466 122.820 -0.031 0.000 1.970 62 A HA -0.161 4.161 4.320 0.002 0.000 0.216 62 A C 1.895 179.534 177.584 0.091 0.000 1.170 62 A CA 1.338 53.376 52.037 0.001 0.000 0.645 62 A CB -0.533 18.443 19.000 -0.040 0.000 0.816 62 A HN 0.285 nan 8.150 nan 0.000 0.447 63 H N 0.002 119.064 119.070 -0.014 0.000 2.428 63 H HA 0.042 4.599 4.556 0.002 0.000 0.296 63 H C 2.101 177.483 175.328 0.090 0.000 1.062 63 H CA 1.232 57.341 56.048 0.101 0.000 1.350 63 H CB -0.563 29.376 29.762 0.294 0.000 1.403 63 H HN 0.320 nan 8.280 nan 0.000 0.533 64 G N 0.378 109.168 108.800 -0.017 0.000 2.402 64 G HA2 -0.279 3.682 3.960 0.002 0.000 0.216 64 G HA3 -0.279 3.682 3.960 0.002 0.000 0.216 64 G C 1.754 176.633 174.900 -0.036 0.000 1.162 64 G CA 0.714 45.762 45.100 -0.087 0.000 0.777 64 G HN 0.461 nan 8.290 nan 0.000 0.539 65 K N 0.524 120.928 120.400 0.006 0.000 2.097 65 K HA -0.072 4.250 4.320 0.002 0.000 0.206 65 K C 2.353 178.995 176.600 0.071 0.000 1.049 65 K CA 1.550 57.855 56.287 0.031 0.000 0.933 65 K CB -0.160 32.358 32.500 0.029 0.000 0.717 65 K HN 0.290 nan 8.250 nan 0.000 0.442 66 K N 0.215 120.671 120.400 0.093 0.000 2.007 66 K HA -0.071 4.250 4.320 0.002 0.000 0.206 66 K C 1.916 178.592 176.600 0.127 0.000 1.047 66 K CA 1.217 57.589 56.287 0.142 0.000 0.937 66 K CB -0.047 32.596 32.500 0.238 0.000 0.718 66 K HN -0.029 nan 8.250 nan 0.000 0.438 67 V N 1.293 121.230 119.914 0.038 0.000 2.282 67 V HA -0.264 3.858 4.120 0.002 0.000 0.249 67 V C 2.245 178.403 176.094 0.108 0.000 1.057 67 V CA 1.768 64.084 62.300 0.025 0.000 1.032 67 V CB -0.341 31.412 31.823 -0.117 0.000 0.645 67 V HN 0.325 nan 8.190 nan 0.000 0.447 68 L N 0.248 121.534 121.223 0.105 0.000 2.313 68 L HA 0.069 4.410 4.340 0.002 0.000 0.214 68 L C 2.332 179.399 176.870 0.329 0.000 1.119 68 L CA 1.561 56.532 54.840 0.217 0.000 0.809 68 L CB -0.778 41.381 42.059 0.167 0.000 0.933 68 L HN 0.344 nan 8.230 nan 0.000 0.449 69 G N -1.090 107.849 108.800 0.231 0.000 2.418 69 G HA2 -0.261 3.700 3.960 0.002 0.000 0.217 69 G HA3 -0.261 3.700 3.960 0.002 0.000 0.217 69 G C 1.635 176.685 174.900 0.250 0.000 1.158 69 G CA 0.698 45.933 45.100 0.226 0.000 0.771 69 G HN 0.487 nan 8.290 nan 0.000 0.545 70 A N 0.066 123.035 122.820 0.248 0.000 1.929 70 A HA 0.205 4.526 4.320 0.002 0.000 0.216 70 A C 2.129 179.938 177.584 0.375 0.000 1.176 70 A CA 1.215 53.420 52.037 0.280 0.000 0.628 70 A CB -0.471 18.695 19.000 0.277 0.000 0.816 70 A HN 0.364 nan 8.150 nan 0.000 0.444 71 F N 0.651 120.710 119.950 0.181 0.000 2.126 71 F HA -0.179 4.350 4.527 0.002 0.000 0.299 71 F C 2.698 178.555 175.800 0.095 0.000 1.096 71 F CA 1.860 59.942 58.000 0.137 0.000 1.255 71 F CB -0.221 38.803 39.000 0.039 0.000 0.997 71 F HN 0.235 nan 8.300 nan 0.000 0.479 72 S N 0.070 115.984 115.700 0.356 0.000 2.348 72 S HA -0.219 4.252 4.470 0.002 0.000 0.221 72 S C 1.731 176.399 174.600 0.112 0.000 1.033 72 S CA 1.767 60.142 58.200 0.293 0.000 1.010 72 S CB -0.567 62.993 63.200 0.600 0.000 0.891 72 S HN 0.466 nan 8.310 nan 0.000 0.442 73 D N 0.681 121.164 120.400 0.138 0.000 2.182 73 D HA -0.059 4.582 4.640 0.002 0.000 0.201 73 D C 1.978 178.296 176.300 0.029 0.000 0.986 73 D CA 1.138 55.191 54.000 0.089 0.000 0.847 73 D CB -0.940 39.902 40.800 0.070 0.000 0.942 73 D HN 0.542 nan 8.370 nan 0.000 0.467 74 G N 0.703 109.444 108.800 -0.098 0.000 2.432 74 G HA2 -0.191 3.770 3.960 0.002 0.000 0.219 74 G HA3 -0.191 3.770 3.960 0.002 0.000 0.219 74 G C 1.625 176.388 174.900 -0.228 0.000 1.135 74 G CA 0.116 45.069 45.100 -0.244 0.000 0.767 74 G HN 0.293 nan 8.290 nan 0.000 0.550 75 L N 0.495 121.537 121.223 -0.301 0.000 2.551 75 L HA 0.130 4.471 4.340 0.002 0.000 0.228 75 L C 2.923 179.669 176.870 -0.208 0.000 1.153 75 L CA 0.433 55.072 54.840 -0.335 0.000 0.851 75 L CB -0.035 41.725 42.059 -0.499 0.000 0.959 75 L HN 0.313 nan 8.230 nan 0.000 0.451 76 A N -1.422 121.305 122.820 -0.154 0.000 2.147 76 A HA -0.025 4.296 4.320 0.002 0.000 0.211 76 A C 0.950 178.268 177.584 -0.444 0.000 1.160 76 A CA 0.397 52.277 52.037 -0.262 0.000 0.781 76 A CB -0.352 18.477 19.000 -0.284 0.000 0.842 76 A HN 0.438 nan 8.150 nan 0.000 0.475 77 H N -0.559 118.393 119.070 -0.196 0.000 2.490 77 H HA 0.397 4.954 4.556 0.002 0.000 0.285 77 H C 1.113 176.328 175.328 -0.189 0.000 1.127 77 H CA -0.320 55.611 56.048 -0.195 0.000 0.993 77 H CB 0.029 29.641 29.762 -0.251 0.000 1.653 77 H HN 0.260 nan 8.280 nan 0.000 0.557 78 L N -0.299 120.852 121.223 -0.120 0.000 2.079 78 L HA -0.202 4.139 4.340 0.002 0.000 0.210 78 L C 1.062 177.875 176.870 -0.096 0.000 1.081 78 L CA 1.630 56.395 54.840 -0.124 0.000 0.752 78 L CB -0.022 41.948 42.059 -0.148 0.000 0.896 78 L HN 0.394 nan 8.230 nan 0.000 0.433 79 D N -0.897 119.451 120.400 -0.086 0.000 2.312 79 D HA -0.097 4.544 4.640 0.002 0.000 0.211 79 D C 0.696 176.961 176.300 -0.058 0.000 0.964 79 D CA 0.624 54.582 54.000 -0.070 0.000 0.877 79 D CB 0.014 40.774 40.800 -0.067 0.000 0.924 79 D HN 0.091 nan 8.370 nan 0.000 0.515 80 N N 0.233 118.901 118.700 -0.055 0.000 2.750 80 N HA 0.151 4.893 4.740 0.002 0.000 0.253 80 N C 0.254 175.713 175.510 -0.085 0.000 1.408 80 N CA -0.110 52.904 53.050 -0.059 0.000 0.780 80 N CB 0.261 38.722 38.487 -0.044 0.000 1.191 80 N HN -0.036 nan 8.380 nan 0.000 0.511 81 L N 0.705 121.878 121.223 -0.083 0.000 2.056 81 L HA -0.029 4.313 4.340 0.002 0.000 0.207 81 L C 1.965 178.807 176.870 -0.047 0.000 1.078 81 L CA 0.899 55.696 54.840 -0.071 0.000 0.749 81 L CB -0.084 41.967 42.059 -0.013 0.000 0.901 81 L HN 0.273 nan 8.230 nan 0.000 0.433 82 K N 0.443 120.794 120.400 -0.080 0.000 2.009 82 K HA -0.138 4.184 4.320 0.002 0.000 0.210 82 K C 2.060 178.635 176.600 -0.042 0.000 1.049 82 K CA 1.579 57.804 56.287 -0.103 0.000 0.929 82 K CB -0.857 31.468 32.500 -0.291 0.000 0.714 82 K HN 0.327 nan 8.250 nan 0.000 0.440 83 G N -0.495 108.260 108.800 -0.074 0.000 2.421 83 G HA2 -0.258 3.704 3.960 0.002 0.000 0.216 83 G HA3 -0.258 3.704 3.960 0.002 0.000 0.216 83 G C 1.454 176.277 174.900 -0.128 0.000 1.171 83 G CA 1.559 46.618 45.100 -0.067 0.000 0.775 83 G HN 0.324 nan 8.290 nan 0.000 0.543 84 T N 0.880 115.277 114.554 -0.261 0.000 2.720 84 T HA -0.083 4.269 4.350 0.002 0.000 0.268 84 T C 1.656 176.103 174.700 -0.423 0.000 1.037 84 T CA 0.952 62.752 62.100 -0.500 0.000 1.144 84 T CB -0.246 68.096 68.868 -0.876 0.000 0.864 84 T HN 0.198 nan 8.240 nan 0.000 0.444 85 F N 0.776 120.657 119.950 -0.116 0.000 2.664 85 F HA 0.574 5.102 4.527 0.002 0.000 0.303 85 F C 2.062 177.841 175.800 -0.035 0.000 1.092 85 F CA -1.222 56.723 58.000 -0.092 0.000 1.305 85 F CB -0.808 38.116 39.000 -0.127 0.000 1.054 85 F HN 0.095 nan 8.300 nan 0.000 0.565 86 A N 0.339 123.243 122.820 0.141 0.000 1.892 86 A HA -0.279 4.042 4.320 0.002 0.000 0.218 86 A C 2.363 180.006 177.584 0.097 0.000 1.188 86 A CA 2.777 54.892 52.037 0.130 0.000 0.631 86 A CB -1.292 17.766 19.000 0.097 0.000 0.822 86 A HN 0.395 nan 8.150 nan 0.000 0.447 87 T N -2.855 111.746 114.554 0.078 0.000 2.985 87 T HA 0.024 4.376 4.350 0.002 0.000 0.266 87 T C 1.640 176.396 174.700 0.093 0.000 1.076 87 T CA 1.125 63.263 62.100 0.062 0.000 1.135 87 T CB -0.226 68.669 68.868 0.044 0.000 0.890 87 T HN 0.081 nan 8.240 nan 0.000 0.480 88 L N 1.664 122.974 121.223 0.145 0.000 2.093 88 L HA 0.123 4.464 4.340 0.002 0.000 0.208 88 L C 2.890 179.876 176.870 0.193 0.000 1.085 88 L CA 1.178 56.136 54.840 0.196 0.000 0.755 88 L CB -1.403 40.779 42.059 0.205 0.000 0.904 88 L HN 0.374 nan 8.230 nan 0.000 0.435 89 S N -0.690 115.082 115.700 0.119 0.000 2.353 89 S HA -0.232 4.239 4.470 0.002 0.000 0.222 89 S C 1.903 176.525 174.600 0.036 0.000 1.035 89 S CA 1.664 59.941 58.200 0.129 0.000 1.025 89 S CB -0.111 63.178 63.200 0.147 0.000 0.902 89 S HN 0.519 nan 8.310 nan 0.000 0.440 90 E N 0.098 120.288 120.200 -0.016 0.000 2.058 90 E HA -0.185 4.166 4.350 0.002 0.000 0.194 90 E C 2.117 178.653 176.600 -0.107 0.000 0.997 90 E CA 1.433 57.769 56.400 -0.107 0.000 0.801 90 E CB -0.290 29.377 29.700 -0.056 0.000 0.746 90 E HN 0.406 nan 8.360 nan 0.000 0.450 91 L N 0.302 121.511 121.223 -0.023 0.000 2.046 91 L HA -0.190 4.152 4.340 0.002 0.000 0.208 91 L C 2.034 178.818 176.870 -0.144 0.000 1.077 91 L CA 1.874 56.670 54.840 -0.073 0.000 0.747 91 L CB -0.256 41.779 42.059 -0.038 0.000 0.896 91 L HN 0.113 nan 8.230 nan 0.000 0.432 92 H N -2.314 116.727 119.070 -0.048 0.000 2.353 92 H HA -0.204 4.353 4.556 0.002 0.000 0.300 92 H C 2.384 177.662 175.328 -0.083 0.000 1.090 92 H CA 2.035 58.103 56.048 0.034 0.000 1.327 92 H CB -0.462 29.475 29.762 0.292 0.000 1.383 92 H HN 0.550 nan 8.280 nan 0.000 0.508 93 C N 0.302 119.402 119.300 -0.335 0.000 2.518 93 C HA -0.066 4.395 4.460 0.002 0.000 0.279 93 C C 2.006 176.816 174.990 -0.300 0.000 1.279 93 C CA 1.075 59.690 59.018 -0.672 0.000 1.703 93 C CB -0.409 26.498 27.740 -1.388 0.000 2.072 93 C HN 0.552 nan 8.230 nan 0.000 0.487 94 D N -0.007 120.219 120.400 -0.289 0.000 2.271 94 D HA 0.026 4.667 4.640 0.002 0.000 0.206 94 D C 2.054 178.167 176.300 -0.313 0.000 0.967 94 D CA 0.936 54.824 54.000 -0.186 0.000 0.867 94 D CB -0.220 40.517 40.800 -0.105 0.000 0.960 94 D HN 0.380 nan 8.370 nan 0.000 0.509 95 K N -0.250 119.937 120.400 -0.355 0.000 2.287 95 K HA 0.290 4.611 4.320 0.002 0.000 0.199 95 K C 1.911 178.190 176.600 -0.534 0.000 1.061 95 K CA 0.217 56.284 56.287 -0.367 0.000 0.976 95 K CB 0.334 32.717 32.500 -0.196 0.000 0.898 95 K HN 0.023 nan 8.250 nan 0.000 0.492 96 L N -0.201 120.739 121.223 -0.472 0.000 2.416 96 L HA 0.108 4.450 4.340 0.002 0.000 0.216 96 L C -0.318 176.444 176.870 -0.179 0.000 1.098 96 L CA 0.011 54.661 54.840 -0.317 0.000 0.840 96 L CB -0.348 41.528 42.059 -0.305 0.000 0.981 96 L HN 0.347 nan 8.230 nan 0.000 0.462 97 H N -0.454 118.635 119.070 0.032 0.000 2.692 97 H HA -0.103 4.454 4.556 0.002 0.000 0.316 97 H C -0.368 175.074 175.328 0.191 0.000 1.176 97 H CA 0.157 56.271 56.048 0.109 0.000 1.142 97 H CB -2.148 27.678 29.762 0.107 0.000 1.475 97 H HN 0.060 nan 8.280 nan 0.000 0.423 98 V N 0.306 120.300 119.914 0.133 0.000 2.364 98 V HA 0.515 4.636 4.120 0.002 0.000 0.272 98 V C 1.165 177.230 176.094 -0.049 0.000 1.036 98 V CA -0.183 62.022 62.300 -0.159 0.000 0.880 98 V CB 1.513 33.108 31.823 -0.379 0.000 0.991 98 V HN 0.655 nan 8.190 nan 0.000 0.460 99 A N 7.747 130.542 122.820 -0.041 0.000 2.498 99 A HA 0.422 4.743 4.320 0.002 0.000 0.239 99 A C -1.207 176.072 177.584 -0.509 0.000 1.068 99 A CA -0.851 51.099 52.037 -0.144 0.000 0.766 99 A CB 0.021 19.006 19.000 -0.026 0.000 1.003 99 A HN 0.703 nan 8.150 nan 0.000 0.497 100 P HA -0.114 nan 4.420 nan 0.000 0.226 100 P C 1.092 178.117 177.300 -0.459 0.000 1.153 100 P CA 1.102 63.757 63.100 -0.743 0.000 0.777 100 P CB 0.109 31.545 31.700 -0.440 0.000 0.794 101 E N 0.414 120.446 120.200 -0.280 0.000 2.333 101 E HA -0.203 4.149 4.350 0.002 0.000 0.198 101 E C 1.084 177.587 176.600 -0.163 0.000 1.007 101 E CA 1.106 57.418 56.400 -0.147 0.000 0.845 101 E CB -1.396 28.265 29.700 -0.065 0.000 0.766 101 E HN 0.334 nan 8.360 nan 0.000 0.507 102 N N -0.062 118.464 118.700 -0.290 0.000 2.244 102 N HA -0.064 4.678 4.740 0.002 0.000 0.183 102 N C 1.174 176.581 175.510 -0.170 0.000 1.016 102 N CA 1.105 54.005 53.050 -0.250 0.000 0.866 102 N CB -0.188 38.083 38.487 -0.360 0.000 0.980 102 N HN 0.079 nan 8.380 nan 0.000 0.430 103 F N 0.736 120.624 119.950 -0.104 0.000 2.293 103 F HA 0.105 4.634 4.527 0.002 0.000 0.297 103 F C 2.182 177.931 175.800 -0.084 0.000 1.089 103 F CA 0.563 58.496 58.000 -0.112 0.000 1.377 103 F CB -0.339 38.576 39.000 -0.142 0.000 1.051 103 F HN -0.094 nan 8.300 nan 0.000 0.511 104 R N 0.029 120.582 120.500 0.089 0.000 2.073 104 R HA -0.033 4.308 4.340 0.002 0.000 0.229 104 R C 2.253 178.542 176.300 -0.019 0.000 1.120 104 R CA 0.839 56.960 56.100 0.036 0.000 0.967 104 R CB -0.579 29.727 30.300 0.010 0.000 0.862 104 R HN 0.245 nan 8.270 nan 0.000 0.436 105 L N 0.472 121.641 121.223 -0.090 0.000 2.013 105 L HA -0.238 4.103 4.340 0.002 0.000 0.212 105 L C 2.337 179.155 176.870 -0.088 0.000 1.073 105 L CA 1.047 55.768 54.840 -0.198 0.000 0.753 105 L CB -0.496 41.345 42.059 -0.364 0.000 0.890 105 L HN 0.247 nan 8.230 nan 0.000 0.432 106 L N 0.055 121.257 121.223 -0.035 0.000 2.141 106 L HA -0.041 4.300 4.340 0.002 0.000 0.209 106 L C 2.239 179.092 176.870 -0.028 0.000 1.094 106 L CA 2.002 56.834 54.840 -0.015 0.000 0.763 106 L CB -0.981 41.081 42.059 0.005 0.000 0.908 106 L HN 0.106 nan 8.230 nan 0.000 0.437 107 G N -0.654 108.143 108.800 -0.004 0.000 2.404 107 G HA2 -0.284 3.678 3.960 0.002 0.000 0.215 107 G HA3 -0.284 3.678 3.960 0.002 0.000 0.215 107 G C 1.443 176.362 174.900 0.033 0.000 1.174 107 G CA 0.695 45.800 45.100 0.007 0.000 0.780 107 G HN 0.433 nan 8.290 nan 0.000 0.537 108 N N 0.341 119.067 118.700 0.043 0.000 2.120 108 N HA -0.097 4.645 4.740 0.002 0.000 0.188 108 N C 2.361 177.911 175.510 0.067 0.000 1.024 108 N CA 1.033 54.125 53.050 0.069 0.000 0.852 108 N CB -0.504 38.023 38.487 0.068 0.000 1.003 108 N HN 0.171 nan 8.380 nan 0.000 0.424 109 V N 1.277 121.226 119.914 0.058 0.000 2.295 109 V HA -0.187 3.935 4.120 0.002 0.000 0.246 109 V C 2.385 178.467 176.094 -0.019 0.000 1.049 109 V CA 1.042 63.368 62.300 0.045 0.000 1.024 109 V CB -0.576 31.277 31.823 0.050 0.000 0.648 109 V HN 0.210 nan 8.190 nan 0.000 0.447 110 L N 0.065 121.257 121.223 -0.051 0.000 2.013 110 L HA -0.182 4.159 4.340 0.002 0.000 0.212 110 L C 2.356 179.167 176.870 -0.098 0.000 1.073 110 L CA 1.998 56.777 54.840 -0.102 0.000 0.753 110 L CB -0.529 41.429 42.059 -0.169 0.000 0.890 110 L HN 0.145 nan 8.230 nan 0.000 0.432 111 V N -1.508 118.389 119.914 -0.028 0.000 2.407 111 V HA -0.330 3.791 4.120 0.002 0.000 0.248 111 V C 2.591 178.606 176.094 -0.132 0.000 1.055 111 V CA 1.746 64.035 62.300 -0.019 0.000 1.049 111 V CB -0.684 31.250 31.823 0.184 0.000 0.662 111 V HN 0.648 nan 8.190 nan 0.000 0.455 112 C N -0.887 118.386 119.300 -0.045 0.000 2.425 112 C HA -0.089 4.372 4.460 0.002 0.000 0.277 112 C C 2.739 177.686 174.990 -0.072 0.000 1.280 112 C CA 0.788 59.786 59.018 -0.032 0.000 1.744 112 C CB -0.713 27.039 27.740 0.019 0.000 1.989 112 C HN 0.438 nan 8.230 nan 0.000 0.491 113 V N 0.699 120.550 119.914 -0.105 0.000 2.379 113 V HA -0.156 3.966 4.120 0.002 0.000 0.245 113 V C 2.285 178.279 176.094 -0.166 0.000 1.044 113 V CA 1.646 63.883 62.300 -0.104 0.000 1.036 113 V CB -0.492 31.236 31.823 -0.159 0.000 0.664 113 V HN 0.542 nan 8.190 nan 0.000 0.453 114 L N 0.099 121.126 121.223 -0.327 0.000 2.083 114 L HA -0.170 4.172 4.340 0.002 0.000 0.209 114 L C 2.660 179.221 176.870 -0.515 0.000 1.083 114 L CA 1.570 56.160 54.840 -0.417 0.000 0.752 114 L CB -0.729 40.970 42.059 -0.600 0.000 0.899 114 L HN 0.363 nan 8.230 nan 0.000 0.433 115 A N -0.805 121.600 122.820 -0.692 0.000 1.898 115 A HA -0.272 4.050 4.320 0.002 0.000 0.216 115 A C 2.115 179.677 177.584 -0.037 0.000 1.181 115 A CA 1.671 53.503 52.037 -0.342 0.000 0.620 115 A CB -0.862 18.061 19.000 -0.128 0.000 0.819 115 A HN 0.528 nan 8.150 nan 0.000 0.442 116 H N -1.727 117.277 119.070 -0.111 0.000 2.387 116 H HA -0.160 4.398 4.556 0.002 0.000 0.299 116 H C 2.049 177.320 175.328 -0.096 0.000 1.099 116 H CA 1.997 58.004 56.048 -0.068 0.000 1.315 116 H CB -0.086 29.651 29.762 -0.042 0.000 1.380 116 H HN 0.675 nan 8.280 nan 0.000 0.513 117 H N -1.706 117.323 119.070 -0.069 0.000 2.415 117 H HA -0.050 4.508 4.556 0.002 0.000 0.297 117 H C 0.973 176.066 175.328 -0.392 0.000 1.048 117 H CA 1.086 56.957 56.048 -0.294 0.000 1.365 117 H CB 0.323 29.711 29.762 -0.624 0.000 1.421 117 H HN 0.388 nan 8.280 nan 0.000 0.533 118 F N 0.118 120.126 119.950 0.096 0.000 2.721 118 F HA 0.190 4.718 4.527 0.002 0.000 0.301 118 F C 1.919 177.774 175.800 0.091 0.000 1.096 118 F CA 0.496 58.550 58.000 0.090 0.000 1.308 118 F CB 0.118 39.193 39.000 0.125 0.000 1.086 118 F HN 0.202 nan 8.300 nan 0.000 0.587 119 G N 1.589 110.519 108.800 0.216 0.000 2.685 119 G HA2 -0.434 3.527 3.960 0.002 0.000 0.329 119 G HA3 -0.434 3.527 3.960 0.002 0.000 0.329 119 G C 1.602 176.614 174.900 0.187 0.000 1.271 119 G CA 0.878 46.066 45.100 0.146 0.000 1.003 119 G HN 0.216 nan 8.290 nan 0.000 0.549 120 K N 0.765 121.243 120.400 0.129 0.000 2.089 120 K HA -0.176 4.145 4.320 0.002 0.000 0.210 120 K C 2.261 178.939 176.600 0.130 0.000 1.048 120 K CA 1.903 58.255 56.287 0.108 0.000 0.926 120 K CB -0.396 32.151 32.500 0.077 0.000 0.714 120 K HN 0.723 nan 8.250 nan 0.000 0.448 121 E N -0.075 120.225 120.200 0.167 0.000 2.268 121 E HA -0.113 4.238 4.350 0.002 0.000 0.195 121 E C 0.110 176.812 176.600 0.170 0.000 0.995 121 E CA 0.110 56.596 56.400 0.144 0.000 0.836 121 E CB -0.009 29.784 29.700 0.155 0.000 0.763 121 E HN 0.116 nan 8.360 nan 0.000 0.491 122 F N 2.420 122.426 119.950 0.093 0.000 2.666 122 F HA 0.046 4.574 4.527 0.002 0.000 0.362 122 F C 0.428 176.269 175.800 0.069 0.000 1.190 122 F CA -0.219 57.828 58.000 0.078 0.000 1.328 122 F CB -0.500 38.574 39.000 0.123 0.000 1.682 122 F HN -0.209 nan 8.300 nan 0.000 0.623 123 T N 0.786 115.301 114.554 -0.064 0.000 2.802 123 T HA 0.171 4.522 4.350 0.002 0.000 0.305 123 T C -1.471 173.141 174.700 -0.147 0.000 1.053 123 T CA -1.388 60.674 62.100 -0.064 0.000 1.058 123 T CB 1.054 69.900 68.868 -0.037 0.000 0.988 123 T HN 0.126 nan 8.240 nan 0.000 0.539 124 P HA -0.058 nan 4.420 nan 0.000 0.216 124 P C -1.461 175.790 177.300 -0.082 0.000 1.157 124 P CA 1.457 64.523 63.100 -0.057 0.000 0.880 124 P CB -1.227 30.465 31.700 -0.014 0.000 0.791 125 P HA -0.082 nan 4.420 nan 0.000 0.216 125 P C 1.654 178.893 177.300 -0.101 0.000 1.153 125 P CA 0.959 64.019 63.100 -0.068 0.000 0.848 125 P CB -0.472 31.198 31.700 -0.049 0.000 0.787 126 V N 0.018 119.838 119.914 -0.156 0.000 2.490 126 V HA -0.255 3.867 4.120 0.002 0.000 0.250 126 V C 2.705 178.631 176.094 -0.280 0.000 1.061 126 V CA 1.781 63.970 62.300 -0.185 0.000 1.064 126 V CB -1.156 30.532 31.823 -0.225 0.000 0.670 126 V HN 0.209 nan 8.190 nan 0.000 0.461 127 Q N 0.023 119.531 119.800 -0.487 0.000 2.046 127 Q HA -0.204 4.138 4.340 0.002 0.000 0.200 127 Q C 2.303 178.302 176.000 -0.002 0.000 0.975 127 Q CA 1.913 57.507 55.803 -0.349 0.000 0.836 127 Q CB -0.261 28.345 28.738 -0.221 0.000 0.896 127 Q HN 0.613 nan 8.270 nan 0.000 0.428 128 A N 0.869 123.674 122.820 -0.026 0.000 1.908 128 A HA -0.163 4.158 4.320 0.002 0.000 0.218 128 A C 2.274 179.867 177.584 0.014 0.000 1.181 128 A CA 1.821 53.865 52.037 0.012 0.000 0.627 128 A CB -0.954 18.043 19.000 -0.005 0.000 0.818 128 A HN 0.572 nan 8.150 nan 0.000 0.445 129 A N -1.731 121.077 122.820 -0.020 0.000 1.933 129 A HA -0.064 4.257 4.320 0.002 0.000 0.218 129 A C 2.086 179.612 177.584 -0.097 0.000 1.175 129 A CA 1.521 53.511 52.037 -0.078 0.000 0.628 129 A CB -0.738 18.181 19.000 -0.135 0.000 0.814 129 A HN 0.577 nan 8.150 nan 0.000 0.444 130 Y N 0.207 120.530 120.300 0.040 0.000 2.242 130 Y HA -0.179 4.372 4.550 0.002 0.000 0.291 130 Y C 2.826 178.804 175.900 0.130 0.000 1.137 130 Y CA 1.676 59.855 58.100 0.131 0.000 1.181 130 Y CB -0.045 38.579 38.460 0.274 0.000 0.989 130 Y HN 0.321 nan 8.280 nan 0.000 0.527 131 Q N 0.501 120.442 119.800 0.234 0.000 2.124 131 Q HA -0.194 4.148 4.340 0.002 0.000 0.202 131 Q C 2.002 178.066 176.000 0.107 0.000 0.977 131 Q CA 1.385 57.288 55.803 0.167 0.000 0.850 131 Q CB -0.282 28.532 28.738 0.127 0.000 0.901 131 Q HN 0.525 nan 8.270 nan 0.000 0.429 132 K N 0.072 120.508 120.400 0.061 0.000 2.026 132 K HA -0.082 4.239 4.320 0.002 0.000 0.208 132 K C 2.261 178.870 176.600 0.016 0.000 1.048 132 K CA 1.221 57.524 56.287 0.027 0.000 0.929 132 K CB -0.151 32.349 32.500 -0.001 0.000 0.713 132 K HN -0.015 nan 8.250 nan 0.000 0.439 133 V N 1.179 121.086 119.914 -0.012 0.000 2.287 133 V HA -0.229 3.892 4.120 0.002 0.000 0.248 133 V C 2.298 178.435 176.094 0.071 0.000 1.053 133 V CA 1.531 63.811 62.300 -0.033 0.000 1.027 133 V CB -0.326 31.419 31.823 -0.130 0.000 0.646 133 V HN 0.110 nan 8.190 nan 0.000 0.447 134 V N 0.004 120.031 119.914 0.189 0.000 2.407 134 V HA -0.253 3.868 4.120 0.002 0.000 0.248 134 V C 2.619 178.793 176.094 0.133 0.000 1.055 134 V CA 2.032 64.475 62.300 0.238 0.000 1.049 134 V CB -0.775 31.188 31.823 0.233 0.000 0.662 134 V HN 0.575 nan 8.190 nan 0.000 0.455 135 A N -0.076 122.800 122.820 0.092 0.000 1.930 135 A HA -0.022 4.300 4.320 0.002 0.000 0.217 135 A C 2.369 179.974 177.584 0.035 0.000 1.175 135 A CA 1.695 53.768 52.037 0.060 0.000 0.627 135 A CB -0.991 18.040 19.000 0.051 0.000 0.815 135 A HN 0.526 nan 8.150 nan 0.000 0.443 136 G N -0.480 108.333 108.800 0.021 0.000 2.402 136 G HA2 -0.083 3.878 3.960 0.002 0.000 0.216 136 G HA3 -0.083 3.878 3.960 0.002 0.000 0.216 136 G C 1.495 176.385 174.900 -0.016 0.000 1.162 136 G CA 1.196 46.293 45.100 -0.005 0.000 0.777 136 G HN 0.292 nan 8.290 nan 0.000 0.539 137 V N 1.642 121.545 119.914 -0.019 0.000 2.343 137 V HA -0.139 3.982 4.120 0.002 0.000 0.247 137 V C 3.335 179.335 176.094 -0.156 0.000 1.051 137 V CA 2.009 64.265 62.300 -0.074 0.000 1.036 137 V CB -0.885 30.898 31.823 -0.066 0.000 0.654 137 V HN 0.471 nan 8.190 nan 0.000 0.451 138 A N 0.266 123.047 122.820 -0.066 0.000 1.908 138 A HA -0.294 4.027 4.320 0.002 0.000 0.218 138 A C 2.057 179.625 177.584 -0.026 0.000 1.181 138 A CA 2.392 54.398 52.037 -0.051 0.000 0.627 138 A CB -0.909 18.141 19.000 0.084 0.000 0.818 138 A HN 0.689 nan 8.150 nan 0.000 0.445 139 N N -0.188 118.511 118.700 -0.001 0.000 2.166 139 N HA -0.070 4.671 4.740 0.002 0.000 0.186 139 N C 1.903 177.431 175.510 0.029 0.000 1.019 139 N CA 0.979 54.043 53.050 0.023 0.000 0.856 139 N CB -0.212 38.286 38.487 0.019 0.000 0.993 139 N HN 0.518 nan 8.380 nan 0.000 0.426 140 A N 0.966 123.780 122.820 -0.010 0.000 1.929 140 A HA -0.011 4.311 4.320 0.002 0.000 0.216 140 A C 2.063 179.658 177.584 0.018 0.000 1.176 140 A CA 0.759 52.812 52.037 0.027 0.000 0.628 140 A CB -0.542 18.499 19.000 0.068 0.000 0.816 140 A HN 0.181 nan 8.150 nan 0.000 0.444 141 L N -0.949 120.153 121.223 -0.201 0.000 2.265 141 L HA -0.152 4.189 4.340 0.002 0.000 0.215 141 L C 2.628 179.503 176.870 0.009 0.000 1.117 141 L CA 0.903 55.510 54.840 -0.387 0.000 0.782 141 L CB -0.216 41.115 42.059 -1.213 0.000 0.914 141 L HN 0.459 nan 8.230 nan 0.000 0.441 142 A N -2.142 120.741 122.820 0.106 0.000 2.267 142 A HA -0.101 4.221 4.320 0.002 0.000 0.213 142 A C 2.050 179.804 177.584 0.283 0.000 1.192 142 A CA -0.011 52.127 52.037 0.168 0.000 0.851 142 A CB -0.668 18.333 19.000 0.001 0.000 0.881 142 A HN 0.455 nan 8.150 nan 0.000 0.494 143 H N 0.444 119.599 119.070 0.141 0.000 2.387 143 H HA -0.049 4.508 4.556 0.002 0.000 0.299 143 H C 0.762 176.171 175.328 0.134 0.000 1.099 143 H CA 1.456 57.571 56.048 0.111 0.000 1.315 143 H CB 0.212 30.017 29.762 0.072 0.000 1.380 143 H HN 0.181 nan 8.280 nan 0.000 0.513 144 K N 0.706 121.121 120.400 0.025 0.000 2.444 144 K HA -0.006 4.315 4.320 0.002 0.000 0.193 144 K C -0.422 176.067 176.600 -0.184 0.000 1.024 144 K CA -0.128 56.074 56.287 -0.142 0.000 1.077 144 K CB -0.311 32.121 32.500 -0.113 0.000 0.833 144 K HN 0.260 nan 8.250 nan 0.000 0.517 145 Y N 1.999 122.202 120.300 -0.161 0.000 2.526 145 Y HA -0.003 4.548 4.550 0.003 0.000 0.330 145 Y C 1.073 176.887 175.900 -0.143 0.000 1.156 145 Y CA -0.038 57.955 58.100 -0.178 0.000 1.419 145 Y CB 0.252 38.691 38.460 -0.034 0.000 1.250 145 Y HN 0.236 nan 8.280 nan 0.000 0.540 146 H N 0.000 119.132 119.070 0.104 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.087 56.048 0.065 0.000 1.023 146 H CB 0.000 29.773 29.762 0.018 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496