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 1bz0_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.090 176.094 -0.007 0.000 1.182 1 V CA 0.000 62.288 62.300 -0.019 0.000 1.235 1 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 2 H N 4.198 123.241 119.070 -0.045 0.000 2.969 2 H HA 0.620 5.177 4.556 0.001 0.000 0.269 2 H C -1.470 173.830 175.328 -0.047 0.000 1.223 2 H CA -0.028 55.995 56.048 -0.041 0.000 1.400 2 H CB 0.643 30.386 29.762 -0.032 0.000 1.500 2 H HN 0.658 nan 8.280 nan 0.000 0.486 3 L N 4.267 125.196 121.223 -0.491 0.000 2.354 3 L HA 0.232 4.572 4.340 0.001 0.000 0.269 3 L C 0.811 177.373 176.870 -0.512 0.000 1.005 3 L CA -0.928 53.630 54.840 -0.471 0.000 0.819 3 L CB 2.257 44.160 42.059 -0.260 0.000 1.311 3 L HN 0.622 nan 8.230 nan 0.000 0.423 4 T N -1.607 112.706 114.554 -0.402 0.000 2.788 4 T HA 0.221 4.571 4.350 0.001 0.000 0.287 4 T C -1.993 172.618 174.700 -0.148 0.000 1.007 4 T CA -1.501 60.467 62.100 -0.219 0.000 1.005 4 T CB 0.821 69.618 68.868 -0.118 0.000 1.012 4 T HN 0.346 nan 8.240 nan 0.000 0.530 5 P HA -0.090 nan 4.420 nan 0.000 0.217 5 P C 1.165 178.422 177.300 -0.072 0.000 1.148 5 P CA 1.056 64.112 63.100 -0.073 0.000 0.828 5 P CB 0.028 31.701 31.700 -0.046 0.000 0.783 6 E N -0.185 119.974 120.200 -0.068 0.000 2.047 6 E HA -0.160 4.190 4.350 0.001 0.000 0.191 6 E C 1.979 178.535 176.600 -0.073 0.000 0.987 6 E CA 1.171 57.536 56.400 -0.058 0.000 0.799 6 E CB -0.801 28.869 29.700 -0.049 0.000 0.752 6 E HN 0.409 nan 8.360 nan 0.000 0.449 7 E N 0.688 120.828 120.200 -0.099 0.000 2.072 7 E HA -0.140 4.211 4.350 0.001 0.000 0.191 7 E C 1.955 178.471 176.600 -0.139 0.000 0.985 7 E CA 0.869 57.196 56.400 -0.122 0.000 0.801 7 E CB -0.028 29.581 29.700 -0.152 0.000 0.750 7 E HN 0.141 nan 8.360 nan 0.000 0.452 8 K N 0.570 120.887 120.400 -0.139 0.000 2.032 8 K HA -0.104 4.217 4.320 0.001 0.000 0.209 8 K C 2.383 178.921 176.600 -0.104 0.000 1.048 8 K CA 1.452 57.655 56.287 -0.139 0.000 0.927 8 K CB -0.183 32.243 32.500 -0.122 0.000 0.712 8 K HN -0.001 nan 8.250 nan 0.000 0.441 9 S N 1.259 116.915 115.700 -0.074 0.000 2.399 9 S HA -0.137 4.333 4.470 0.001 0.000 0.231 9 S C 2.184 176.768 174.600 -0.026 0.000 1.022 9 S CA 1.166 59.340 58.200 -0.043 0.000 0.983 9 S CB -0.239 62.941 63.200 -0.034 0.000 0.803 9 S HN 0.410 nan 8.310 nan 0.000 0.480 10 A N 1.425 124.222 122.820 -0.038 0.000 1.877 10 A HA -0.020 4.301 4.320 0.001 0.000 0.216 10 A C 2.375 179.977 177.584 0.030 0.000 1.186 10 A CA 1.479 53.511 52.037 -0.009 0.000 0.620 10 A CB -0.956 18.028 19.000 -0.027 0.000 0.822 10 A HN 0.339 nan 8.150 nan 0.000 0.443 11 V N 0.129 119.999 119.914 -0.073 0.000 2.261 11 V HA -0.243 3.877 4.120 0.001 0.000 0.246 11 V C 2.814 178.954 176.094 0.075 0.000 1.047 11 V CA 2.551 64.755 62.300 -0.160 0.000 1.015 11 V CB -1.310 30.232 31.823 -0.468 0.000 0.642 11 V HN 0.669 nan 8.190 nan 0.000 0.446 12 T N 0.438 115.004 114.554 0.020 0.000 2.746 12 T HA -0.158 4.192 4.350 0.001 0.000 0.267 12 T C 2.051 176.838 174.700 0.144 0.000 1.039 12 T CA 1.517 63.667 62.100 0.085 0.000 1.142 12 T CB -0.514 68.362 68.868 0.013 0.000 0.866 12 T HN 0.551 nan 8.240 nan 0.000 0.444 13 A N 1.457 124.332 122.820 0.091 0.000 1.877 13 A HA 0.042 4.362 4.320 0.001 0.000 0.216 13 A C 2.344 179.973 177.584 0.075 0.000 1.186 13 A CA 1.076 53.155 52.037 0.070 0.000 0.620 13 A CB -0.925 18.097 19.000 0.036 0.000 0.822 13 A HN 0.435 nan 8.150 nan 0.000 0.443 14 L N -1.436 119.843 121.223 0.094 0.000 2.093 14 L HA -0.165 4.175 4.340 0.001 0.000 0.208 14 L C 2.499 179.392 176.870 0.040 0.000 1.085 14 L CA 1.490 56.300 54.840 -0.050 0.000 0.755 14 L CB -0.459 41.578 42.059 -0.036 0.000 0.904 14 L HN 0.794 nan 8.230 nan 0.000 0.435 15 W N 0.810 122.165 121.300 0.092 0.000 2.350 15 W HA -0.165 4.496 4.660 0.001 0.000 0.289 15 W C 1.853 178.436 176.519 0.107 0.000 1.215 15 W CA 1.358 58.790 57.345 0.146 0.000 1.236 15 W CB -0.213 29.363 29.460 0.192 0.000 1.130 15 W HN 0.249 nan 8.180 nan 0.000 0.541 16 G N 0.516 109.406 108.800 0.149 0.000 2.498 16 G HA2 -0.255 3.705 3.960 0.001 0.000 0.219 16 G HA3 -0.255 3.705 3.960 0.001 0.000 0.219 16 G C 1.462 176.366 174.900 0.006 0.000 1.119 16 G CA 0.551 45.692 45.100 0.067 0.000 0.766 16 G HN 0.260 nan 8.290 nan 0.000 0.552 17 K N -0.184 120.223 120.400 0.012 0.000 2.374 17 K HA 0.216 4.537 4.320 0.001 0.000 0.196 17 K C 0.104 176.760 176.600 0.094 0.000 1.023 17 K CA -0.264 56.080 56.287 0.095 0.000 1.103 17 K CB 1.000 33.642 32.500 0.238 0.000 0.848 17 K HN 0.121 nan 8.250 nan 0.000 0.528 18 V N 2.892 122.737 119.914 -0.115 0.000 2.583 18 V HA 0.017 4.138 4.120 0.001 0.000 0.287 18 V C 0.195 176.122 176.094 -0.277 0.000 1.051 18 V CA -0.751 61.376 62.300 -0.289 0.000 1.010 18 V CB 1.037 32.318 31.823 -0.903 0.000 0.988 18 V HN 0.235 nan 8.190 nan 0.000 0.478 19 N N 4.489 123.066 118.700 -0.206 0.000 2.469 19 N HA 0.137 4.877 4.740 0.001 0.000 0.239 19 N C 0.714 176.122 175.510 -0.169 0.000 1.053 19 N CA -0.073 52.892 53.050 -0.141 0.000 0.937 19 N CB 1.583 40.019 38.487 -0.085 0.000 1.163 19 N HN 0.364 nan 8.380 nan 0.000 0.509 20 V N 3.107 122.936 119.914 -0.141 0.000 2.332 20 V HA -0.233 3.888 4.120 0.001 0.000 0.248 20 V C 1.495 177.574 176.094 -0.026 0.000 1.055 20 V CA 1.732 63.993 62.300 -0.065 0.000 1.038 20 V CB -0.330 31.532 31.823 0.064 0.000 0.651 20 V HN 0.575 nan 8.190 nan 0.000 0.450 21 D N -0.527 119.861 120.400 -0.020 0.000 2.117 21 D HA -0.164 4.477 4.640 0.001 0.000 0.198 21 D C 2.205 178.486 176.300 -0.033 0.000 0.982 21 D CA 1.464 55.457 54.000 -0.013 0.000 0.828 21 D CB -0.193 40.603 40.800 -0.006 0.000 0.967 21 D HN 0.609 nan 8.370 nan 0.000 0.464 22 E N 0.623 120.794 120.200 -0.049 0.000 2.031 22 E HA -0.139 4.211 4.350 0.001 0.000 0.193 22 E C 2.085 178.636 176.600 -0.081 0.000 0.994 22 E CA 0.940 57.312 56.400 -0.048 0.000 0.800 22 E CB 0.072 29.753 29.700 -0.032 0.000 0.752 22 E HN 0.004 nan 8.360 nan 0.000 0.447 23 V N 1.027 120.845 119.914 -0.159 0.000 2.407 23 V HA -0.197 3.923 4.120 0.001 0.000 0.248 23 V C 2.450 178.468 176.094 -0.126 0.000 1.055 23 V CA 1.829 63.987 62.300 -0.237 0.000 1.049 23 V CB -0.953 30.661 31.823 -0.348 0.000 0.662 23 V HN 0.510 nan 8.190 nan 0.000 0.455 24 G N 0.239 108.997 108.800 -0.070 0.000 2.459 24 G HA2 -0.183 3.777 3.960 0.001 0.000 0.217 24 G HA3 -0.183 3.777 3.960 0.001 0.000 0.217 24 G C 1.648 176.524 174.900 -0.040 0.000 1.183 24 G CA 0.964 46.042 45.100 -0.036 0.000 0.776 24 G HN 0.574 nan 8.290 nan 0.000 0.552 25 G N 0.121 108.900 108.800 -0.034 0.000 2.418 25 G HA2 -0.144 3.816 3.960 0.001 0.000 0.217 25 G HA3 -0.144 3.816 3.960 0.001 0.000 0.217 25 G C 1.656 176.538 174.900 -0.030 0.000 1.158 25 G CA 1.099 46.184 45.100 -0.026 0.000 0.771 25 G HN 0.381 nan 8.290 nan 0.000 0.545 26 E N 0.626 120.804 120.200 -0.036 0.000 2.051 26 E HA -0.074 4.276 4.350 0.001 0.000 0.192 26 E C 2.978 179.553 176.600 -0.042 0.000 0.991 26 E CA 1.067 57.450 56.400 -0.029 0.000 0.799 26 E CB -0.304 29.385 29.700 -0.020 0.000 0.748 26 E HN 0.327 nan 8.360 nan 0.000 0.449 27 A N 0.962 123.746 122.820 -0.059 0.000 1.898 27 A HA -0.152 4.169 4.320 0.001 0.000 0.216 27 A C 2.225 179.788 177.584 -0.035 0.000 1.181 27 A CA 1.111 53.114 52.037 -0.057 0.000 0.620 27 A CB -0.586 18.365 19.000 -0.082 0.000 0.819 27 A HN 0.244 nan 8.150 nan 0.000 0.442 28 L N -0.047 121.157 121.223 -0.032 0.000 2.056 28 L HA 0.029 4.370 4.340 0.001 0.000 0.207 28 L C 2.447 179.294 176.870 -0.039 0.000 1.078 28 L CA 2.104 56.929 54.840 -0.025 0.000 0.749 28 L CB -0.892 41.156 42.059 -0.019 0.000 0.901 28 L HN 0.318 nan 8.230 nan 0.000 0.433 29 G N -0.936 107.841 108.800 -0.038 0.000 2.418 29 G HA2 -0.264 3.696 3.960 0.001 0.000 0.217 29 G HA3 -0.264 3.696 3.960 0.001 0.000 0.217 29 G C 1.772 176.643 174.900 -0.047 0.000 1.158 29 G CA 0.742 45.818 45.100 -0.039 0.000 0.771 29 G HN 0.347 nan 8.290 nan 0.000 0.545 30 R N -0.642 119.829 120.500 -0.049 0.000 2.096 30 R HA 0.024 4.364 4.340 0.001 0.000 0.235 30 R C 2.486 178.745 176.300 -0.068 0.000 1.127 30 R CA 0.974 57.033 56.100 -0.069 0.000 0.968 30 R CB -0.441 29.818 30.300 -0.068 0.000 0.861 30 R HN 0.381 nan 8.270 nan 0.000 0.440 31 L N 0.757 121.970 121.223 -0.017 0.000 2.012 31 L HA -0.172 4.168 4.340 0.001 0.000 0.210 31 L C 1.769 178.627 176.870 -0.019 0.000 1.073 31 L CA 1.725 56.591 54.840 0.043 0.000 0.748 31 L CB -0.341 41.758 42.059 0.066 0.000 0.891 31 L HN 0.063 nan 8.230 nan 0.000 0.431 32 L N -1.411 119.791 121.223 -0.034 0.000 2.201 32 L HA -0.098 4.242 4.340 0.001 0.000 0.212 32 L C 2.294 179.117 176.870 -0.078 0.000 1.105 32 L CA 1.058 55.876 54.840 -0.038 0.000 0.775 32 L CB -0.728 41.317 42.059 -0.023 0.000 0.913 32 L HN 0.117 nan 8.230 nan 0.000 0.440 33 V N -1.974 117.879 119.914 -0.101 0.000 2.379 33 V HA -0.127 3.993 4.120 0.001 0.000 0.243 33 V C 2.225 178.194 176.094 -0.207 0.000 1.035 33 V CA 1.070 63.298 62.300 -0.121 0.000 1.035 33 V CB 0.057 31.818 31.823 -0.103 0.000 0.673 33 V HN 0.171 nan 8.190 nan 0.000 0.457 34 V N -1.477 118.245 119.914 -0.321 0.000 2.488 34 V HA -0.082 4.038 4.120 0.001 0.000 0.246 34 V C 0.673 176.253 176.094 -0.857 0.000 1.046 34 V CA 1.244 63.188 62.300 -0.593 0.000 1.053 34 V CB -0.499 30.884 31.823 -0.733 0.000 0.679 34 V HN 0.593 nan 8.190 nan 0.000 0.458 35 Y N 0.112 120.163 120.300 -0.415 0.000 2.748 35 Y HA 0.403 4.953 4.550 0.001 0.000 0.359 35 Y C -1.818 173.559 175.900 -0.872 0.000 1.030 35 Y CA -3.043 54.450 58.100 -1.012 0.000 1.169 35 Y CB 0.521 38.308 38.460 -1.121 0.000 1.127 35 Y HN 0.147 nan 8.280 nan 0.000 0.644 36 P HA -0.176 nan 4.420 nan 0.000 0.223 36 P C 1.183 178.501 177.300 0.031 0.000 1.144 36 P CA 1.381 64.432 63.100 -0.081 0.000 0.783 36 P CB -0.091 31.625 31.700 0.028 0.000 0.771 37 W N 0.815 122.170 121.300 0.092 0.000 2.421 37 W HA -0.094 4.566 4.660 0.001 0.000 0.270 37 W C 1.585 178.133 176.519 0.048 0.000 1.233 37 W CA 1.473 58.844 57.345 0.043 0.000 1.226 37 W CB -2.500 26.979 29.460 0.032 0.000 1.121 37 W HN -0.045 nan 8.180 nan 0.000 0.579 38 T N -1.475 113.034 114.554 -0.075 0.000 3.051 38 T HA -0.161 4.189 4.350 0.001 0.000 0.269 38 T C 1.482 176.347 174.700 0.275 0.000 1.127 38 T CA 1.423 63.602 62.100 0.133 0.000 1.107 38 T CB -0.527 68.393 68.868 0.086 0.000 0.898 38 T HN 0.485 nan 8.240 nan 0.000 0.517 39 Q N 0.975 120.873 119.800 0.162 0.000 2.437 39 Q HA -0.035 4.305 4.340 0.001 0.000 0.210 39 Q C 2.522 178.544 176.000 0.036 0.000 0.972 39 Q CA 0.793 56.722 55.803 0.209 0.000 0.903 39 Q CB -0.294 28.512 28.738 0.114 0.000 0.967 39 Q HN 0.752 nan 8.270 nan 0.000 0.486 40 R N 0.106 120.514 120.500 -0.154 0.000 2.170 40 R HA -0.163 4.177 4.340 0.001 0.000 0.242 40 R C 0.917 176.855 176.300 -0.604 0.000 1.145 40 R CA 1.517 57.382 56.100 -0.392 0.000 0.984 40 R CB -0.402 29.590 30.300 -0.514 0.000 0.869 40 R HN 0.202 nan 8.270 nan 0.000 0.455 41 F N -0.420 119.243 119.950 -0.478 0.000 2.754 41 F HA 0.227 4.754 4.527 0.001 0.000 0.297 41 F C 0.659 175.828 175.800 -1.052 0.000 1.122 41 F CA 0.037 57.540 58.000 -0.828 0.000 1.400 41 F CB 0.279 38.509 39.000 -1.284 0.000 1.117 41 F HN -0.112 nan 8.300 nan 0.000 0.587 42 F N -0.248 119.558 119.950 -0.239 0.000 2.708 42 F HA 0.232 4.759 4.527 0.001 0.000 0.300 42 F C 1.447 177.066 175.800 -0.303 0.000 1.118 42 F CA -0.779 56.869 58.000 -0.588 0.000 1.307 42 F CB -0.857 37.714 39.000 -0.716 0.000 0.986 42 F HN -0.011 nan 8.300 nan 0.000 0.522 43 E N 0.192 120.362 120.200 -0.050 0.000 2.209 43 E HA -0.185 4.166 4.350 0.001 0.000 0.196 43 E C 2.121 178.780 176.600 0.098 0.000 0.993 43 E CA 1.562 57.978 56.400 0.026 0.000 0.819 43 E CB -0.139 29.555 29.700 -0.010 0.000 0.745 43 E HN 0.385 nan 8.360 nan 0.000 0.477 44 S N 0.128 115.907 115.700 0.130 0.000 2.555 44 S HA -0.042 4.429 4.470 0.001 0.000 0.230 44 S C 1.393 176.233 174.600 0.402 0.000 0.978 44 S CA 0.163 58.499 58.200 0.227 0.000 0.934 44 S CB -0.191 63.139 63.200 0.217 0.000 0.766 44 S HN 0.084 nan 8.310 nan 0.000 0.533 45 F N 2.762 122.778 119.950 0.110 0.000 2.748 45 F HA 0.378 4.905 4.527 0.001 0.000 0.299 45 F C 1.962 177.798 175.800 0.060 0.000 1.154 45 F CA -0.330 57.725 58.000 0.092 0.000 1.446 45 F CB -0.898 38.170 39.000 0.112 0.000 1.112 45 F HN 0.510 nan 8.300 nan 0.000 0.584 46 G N -0.091 108.849 108.800 0.234 0.000 2.475 46 G HA2 -0.239 3.722 3.960 0.001 0.000 0.223 46 G HA3 -0.239 3.722 3.960 0.001 0.000 0.223 46 G C -0.828 174.141 174.900 0.116 0.000 1.201 46 G CA -0.365 44.815 45.100 0.133 0.000 0.962 46 G HN 0.135 nan 8.290 nan 0.000 0.586 47 D N 1.259 121.709 120.400 0.083 0.000 2.346 47 D HA 0.457 5.098 4.640 0.001 0.000 0.260 47 D C 1.108 177.449 176.300 0.069 0.000 1.252 47 D CA 0.160 54.198 54.000 0.063 0.000 0.895 47 D CB 0.144 40.969 40.800 0.042 0.000 1.097 47 D HN 0.455 nan 8.370 nan 0.000 0.489 48 L N 3.151 124.414 121.223 0.065 0.000 3.289 48 L HA 0.084 4.425 4.340 0.001 0.000 0.291 48 L C 1.852 178.744 176.870 0.037 0.000 1.279 48 L CA -0.197 54.678 54.840 0.058 0.000 1.025 48 L CB 0.230 42.336 42.059 0.078 0.000 1.413 48 L HN 0.351 nan 8.230 nan 0.000 0.593 49 S N -0.871 114.848 115.700 0.031 0.000 2.402 49 S HA -0.040 4.430 4.470 0.001 0.000 0.229 49 S C 1.009 175.617 174.600 0.013 0.000 1.021 49 S CA 1.094 59.307 58.200 0.022 0.000 0.974 49 S CB -0.229 62.983 63.200 0.020 0.000 0.800 49 S HN 0.507 nan 8.310 nan 0.000 0.484 50 T N -3.730 110.830 114.554 0.009 0.000 2.812 50 T HA 0.586 4.936 4.350 0.001 0.000 0.294 50 T C -2.784 171.912 174.700 -0.007 0.000 1.159 50 T CA -1.573 60.527 62.100 -0.001 0.000 1.008 50 T CB 1.193 70.060 68.868 -0.002 0.000 1.289 50 T HN -0.204 nan 8.240 nan 0.000 0.514 51 P HA -0.050 nan 4.420 nan 0.000 0.215 51 P C 1.005 178.293 177.300 -0.020 0.000 1.153 51 P CA 1.069 64.153 63.100 -0.026 0.000 0.853 51 P CB -0.008 31.670 31.700 -0.036 0.000 0.788 52 D N -0.804 119.587 120.400 -0.016 0.000 2.117 52 D HA -0.117 4.524 4.640 0.001 0.000 0.197 52 D C 2.012 178.309 176.300 -0.006 0.000 0.987 52 D CA 1.604 55.597 54.000 -0.012 0.000 0.829 52 D CB -0.658 40.135 40.800 -0.011 0.000 0.961 52 D HN 0.042 nan 8.370 nan 0.000 0.460 53 A N 0.617 123.437 122.820 -0.001 0.000 1.902 53 A HA -0.126 4.195 4.320 0.001 0.000 0.217 53 A C 2.557 180.149 177.584 0.012 0.000 1.181 53 A CA 1.221 53.263 52.037 0.008 0.000 0.623 53 A CB -0.678 18.330 19.000 0.015 0.000 0.818 53 A HN 0.143 nan 8.150 nan 0.000 0.443 54 V N 0.088 120.007 119.914 0.009 0.000 2.270 54 V HA -0.277 3.843 4.120 0.001 0.000 0.245 54 V C 2.661 178.755 176.094 0.001 0.000 1.043 54 V CA 1.994 64.300 62.300 0.011 0.000 1.014 54 V CB -0.720 31.102 31.823 -0.001 0.000 0.645 54 V HN 0.502 nan 8.190 nan 0.000 0.447 55 M N 0.666 120.260 119.600 -0.010 0.000 2.213 55 M HA -0.050 4.431 4.480 0.001 0.000 0.263 55 M C 2.120 178.414 176.300 -0.011 0.000 1.062 55 M CA 1.949 57.241 55.300 -0.015 0.000 1.105 55 M CB -1.631 30.957 32.600 -0.020 0.000 1.385 55 M HN 0.461 nan 8.290 nan 0.000 0.417 56 G N 0.001 108.797 108.800 -0.008 0.000 2.985 56 G HA2 -0.082 3.878 3.960 0.001 0.000 0.209 56 G HA3 -0.082 3.878 3.960 0.001 0.000 0.209 56 G C 0.635 175.529 174.900 -0.010 0.000 1.165 56 G CA -0.241 44.853 45.100 -0.009 0.000 0.776 56 G HN 0.387 nan 8.290 nan 0.000 0.541 57 N N 1.466 120.163 118.700 -0.004 0.000 2.452 57 N HA 0.093 4.834 4.740 0.001 0.000 0.266 57 N C -1.155 174.332 175.510 -0.038 0.000 1.175 57 N CA -1.551 51.495 53.050 -0.007 0.000 0.945 57 N CB 2.132 40.636 38.487 0.028 0.000 1.063 57 N HN -0.025 nan 8.380 nan 0.000 0.472 58 P HA -0.100 nan 4.420 nan 0.000 0.220 58 P C 0.596 177.812 177.300 -0.140 0.000 1.148 58 P CA 1.274 64.329 63.100 -0.076 0.000 0.803 58 P CB 0.529 32.192 31.700 -0.063 0.000 0.782 59 K N -0.377 119.881 120.400 -0.236 0.000 2.103 59 K HA -0.019 4.301 4.320 0.001 0.000 0.204 59 K C 2.153 178.440 176.600 -0.522 0.000 1.052 59 K CA 0.799 56.749 56.287 -0.563 0.000 0.945 59 K CB -0.605 31.361 32.500 -0.891 0.000 0.722 59 K HN -0.061 nan 8.250 nan 0.000 0.443 60 V N 2.039 121.842 119.914 -0.184 0.000 2.261 60 V HA -0.294 3.826 4.120 0.001 0.000 0.246 60 V C 1.981 178.078 176.094 0.006 0.000 1.047 60 V CA 1.801 64.124 62.300 0.038 0.000 1.015 60 V CB -0.384 31.471 31.823 0.054 0.000 0.642 60 V HN 0.287 nan 8.190 nan 0.000 0.446 61 K N 0.389 120.770 120.400 -0.031 0.000 2.032 61 K HA -0.184 4.136 4.320 0.001 0.000 0.209 61 K C 2.295 178.884 176.600 -0.017 0.000 1.048 61 K CA 1.639 57.911 56.287 -0.024 0.000 0.927 61 K CB -0.517 31.965 32.500 -0.031 0.000 0.712 61 K HN 0.480 nan 8.250 nan 0.000 0.441 62 A N 0.937 123.734 122.820 -0.039 0.000 1.902 62 A HA -0.230 4.090 4.320 0.001 0.000 0.217 62 A C 1.992 179.607 177.584 0.051 0.000 1.181 62 A CA 1.874 53.902 52.037 -0.014 0.000 0.623 62 A CB -0.721 18.245 19.000 -0.057 0.000 0.818 62 A HN 0.377 nan 8.150 nan 0.000 0.443 63 H N -0.460 118.604 119.070 -0.011 0.000 2.389 63 H HA 0.035 4.592 4.556 0.001 0.000 0.299 63 H C 2.167 177.547 175.328 0.087 0.000 1.081 63 H CA 1.574 57.687 56.048 0.108 0.000 1.345 63 H CB -0.521 29.411 29.762 0.283 0.000 1.393 63 H HN 0.342 nan 8.280 nan 0.000 0.520 64 G N 0.372 109.178 108.800 0.009 0.000 2.422 64 G HA2 -0.254 3.706 3.960 0.001 0.000 0.218 64 G HA3 -0.254 3.706 3.960 0.001 0.000 0.218 64 G C 1.593 176.470 174.900 -0.038 0.000 1.146 64 G CA 0.761 45.836 45.100 -0.042 0.000 0.769 64 G HN 0.386 nan 8.290 nan 0.000 0.547 65 K N 0.186 120.578 120.400 -0.013 0.000 2.057 65 K HA -0.021 4.300 4.320 0.001 0.000 0.206 65 K C 2.413 179.027 176.600 0.024 0.000 1.050 65 K CA 1.154 57.448 56.287 0.013 0.000 0.935 65 K CB -0.116 32.394 32.500 0.018 0.000 0.715 65 K HN 0.272 nan 8.250 nan 0.000 0.439 66 K N 1.188 121.584 120.400 -0.007 0.000 2.026 66 K HA -0.124 4.197 4.320 0.001 0.000 0.208 66 K C 2.013 178.613 176.600 -0.000 0.000 1.048 66 K CA 1.193 57.484 56.287 0.006 0.000 0.929 66 K CB 0.017 32.522 32.500 0.008 0.000 0.713 66 K HN -0.087 nan 8.250 nan 0.000 0.439 67 V N 1.881 121.730 119.914 -0.110 0.000 2.261 67 V HA -0.252 3.869 4.120 0.001 0.000 0.246 67 V C 2.403 178.553 176.094 0.093 0.000 1.047 67 V CA 1.422 63.700 62.300 -0.036 0.000 1.015 67 V CB -0.343 31.399 31.823 -0.135 0.000 0.642 67 V HN 0.419 nan 8.190 nan 0.000 0.446 68 L N 0.338 121.615 121.223 0.090 0.000 2.217 68 L HA -0.049 4.291 4.340 0.001 0.000 0.211 68 L C 2.451 179.509 176.870 0.313 0.000 1.107 68 L CA 1.821 56.786 54.840 0.208 0.000 0.783 68 L CB -1.286 40.862 42.059 0.148 0.000 0.919 68 L HN 0.495 nan 8.230 nan 0.000 0.442 69 G N -0.661 108.265 108.800 0.211 0.000 2.402 69 G HA2 -0.230 3.730 3.960 0.001 0.000 0.216 69 G HA3 -0.230 3.730 3.960 0.001 0.000 0.216 69 G C 1.733 176.762 174.900 0.215 0.000 1.162 69 G CA 0.770 45.995 45.100 0.209 0.000 0.777 69 G HN 0.484 nan 8.290 nan 0.000 0.539 70 A N 0.523 123.470 122.820 0.212 0.000 1.877 70 A HA 0.060 4.381 4.320 0.001 0.000 0.216 70 A C 2.161 179.932 177.584 0.313 0.000 1.186 70 A CA 1.548 53.724 52.037 0.231 0.000 0.620 70 A CB -0.616 18.541 19.000 0.262 0.000 0.822 70 A HN 0.405 nan 8.150 nan 0.000 0.443 71 F N 0.882 120.939 119.950 0.177 0.000 2.091 71 F HA -0.215 4.313 4.527 0.001 0.000 0.299 71 F C 2.726 178.540 175.800 0.023 0.000 1.103 71 F CA 2.043 60.114 58.000 0.117 0.000 1.228 71 F CB -0.433 38.586 39.000 0.032 0.000 0.984 71 F HN 0.236 nan 8.300 nan 0.000 0.477 72 S N 0.005 115.844 115.700 0.231 0.000 2.359 72 S HA -0.226 4.244 4.470 0.001 0.000 0.224 72 S C 1.772 176.358 174.600 -0.024 0.000 1.035 72 S CA 1.874 60.153 58.200 0.131 0.000 1.018 72 S CB -0.627 62.881 63.200 0.513 0.000 0.876 72 S HN 0.523 nan 8.310 nan 0.000 0.448 73 D N 0.531 120.957 120.400 0.045 0.000 2.178 73 D HA -0.007 4.633 4.640 0.001 0.000 0.202 73 D C 2.039 178.316 176.300 -0.039 0.000 0.974 73 D CA 1.119 55.124 54.000 0.010 0.000 0.841 73 D CB -0.961 39.864 40.800 0.041 0.000 0.953 73 D HN 0.548 nan 8.370 nan 0.000 0.478 74 G N 0.677 109.425 108.800 -0.088 0.000 2.443 74 G HA2 -0.190 3.771 3.960 0.001 0.000 0.219 74 G HA3 -0.190 3.771 3.960 0.001 0.000 0.219 74 G C 1.515 176.295 174.900 -0.200 0.000 1.131 74 G CA 0.083 45.120 45.100 -0.104 0.000 0.775 74 G HN 0.165 nan 8.290 nan 0.000 0.547 75 L N 1.102 122.104 121.223 -0.369 0.000 2.265 75 L HA 0.135 4.476 4.340 0.001 0.000 0.215 75 L C 2.972 179.647 176.870 -0.325 0.000 1.117 75 L CA 1.188 55.773 54.840 -0.425 0.000 0.782 75 L CB -0.610 41.100 42.059 -0.582 0.000 0.914 75 L HN 0.288 nan 8.230 nan 0.000 0.441 76 A N -2.077 120.527 122.820 -0.360 0.000 2.119 76 A HA -0.075 4.246 4.320 0.001 0.000 0.216 76 A C 0.887 178.030 177.584 -0.735 0.000 1.152 76 A CA 0.622 52.349 52.037 -0.517 0.000 0.708 76 A CB -0.679 17.959 19.000 -0.603 0.000 0.805 76 A HN 0.589 nan 8.150 nan 0.000 0.460 77 H N -1.129 117.847 119.070 -0.156 0.000 2.528 77 H HA 0.306 4.863 4.556 0.001 0.000 0.256 77 H C 0.755 176.005 175.328 -0.130 0.000 1.204 77 H CA -0.649 55.314 56.048 -0.142 0.000 0.955 77 H CB 0.469 30.125 29.762 -0.176 0.000 1.817 77 H HN 0.163 nan 8.280 nan 0.000 0.579 78 L N 0.652 121.818 121.223 -0.095 0.000 2.129 78 L HA -0.178 4.162 4.340 0.001 0.000 0.212 78 L C 1.292 178.126 176.870 -0.060 0.000 1.087 78 L CA 1.667 56.445 54.840 -0.103 0.000 0.757 78 L CB -0.261 41.708 42.059 -0.149 0.000 0.896 78 L HN 0.465 nan 8.230 nan 0.000 0.434 79 D N -1.571 118.804 120.400 -0.043 0.000 2.347 79 D HA -0.039 4.602 4.640 0.001 0.000 0.213 79 D C 0.740 177.031 176.300 -0.015 0.000 0.985 79 D CA 0.463 54.447 54.000 -0.026 0.000 0.879 79 D CB 0.030 40.816 40.800 -0.024 0.000 0.919 79 D HN 0.227 nan 8.370 nan 0.000 0.526 80 N N 0.087 118.783 118.700 -0.006 0.000 2.646 80 N HA 0.116 4.857 4.740 0.001 0.000 0.296 80 N C 0.732 176.226 175.510 -0.027 0.000 1.886 80 N CA -0.032 53.004 53.050 -0.023 0.000 0.855 80 N CB -0.006 38.461 38.487 -0.034 0.000 1.336 80 N HN -0.097 nan 8.380 nan 0.000 0.496 81 L N 0.103 121.328 121.223 0.003 0.000 2.056 81 L HA -0.056 4.285 4.340 0.001 0.000 0.207 81 L C 2.086 179.016 176.870 0.100 0.000 1.078 81 L CA 1.023 55.914 54.840 0.085 0.000 0.749 81 L CB -0.128 41.994 42.059 0.105 0.000 0.901 81 L HN 0.304 nan 8.230 nan 0.000 0.433 82 K N 0.006 120.405 120.400 -0.001 0.000 2.063 82 K HA -0.143 4.177 4.320 0.001 0.000 0.208 82 K C 2.111 178.710 176.600 -0.002 0.000 1.048 82 K CA 1.373 57.633 56.287 -0.044 0.000 0.928 82 K CB -0.422 31.922 32.500 -0.259 0.000 0.713 82 K HN 0.417 nan 8.250 nan 0.000 0.442 83 G N 0.379 109.151 108.800 -0.047 0.000 2.402 83 G HA2 -0.211 3.750 3.960 0.001 0.000 0.216 83 G HA3 -0.211 3.750 3.960 0.001 0.000 0.216 83 G C 1.461 176.285 174.900 -0.127 0.000 1.162 83 G CA 1.128 46.188 45.100 -0.065 0.000 0.777 83 G HN 0.213 nan 8.290 nan 0.000 0.539 84 T N 0.831 115.253 114.554 -0.220 0.000 2.788 84 T HA -0.065 4.286 4.350 0.001 0.000 0.268 84 T C 1.574 175.964 174.700 -0.517 0.000 1.044 84 T CA 0.894 62.721 62.100 -0.456 0.000 1.139 84 T CB -0.246 68.246 68.868 -0.626 0.000 0.867 84 T HN 0.233 nan 8.240 nan 0.000 0.454 85 F N 0.446 120.351 119.950 -0.076 0.000 2.664 85 F HA 0.548 5.076 4.527 0.001 0.000 0.303 85 F C 1.998 177.794 175.800 -0.007 0.000 1.092 85 F CA -0.842 57.124 58.000 -0.056 0.000 1.305 85 F CB -0.492 38.452 39.000 -0.093 0.000 1.054 85 F HN 0.071 nan 8.300 nan 0.000 0.565 86 A N 0.068 122.964 122.820 0.128 0.000 1.883 86 A HA -0.205 4.116 4.320 0.001 0.000 0.217 86 A C 2.301 179.953 177.584 0.114 0.000 1.186 86 A CA 2.622 54.741 52.037 0.137 0.000 0.624 86 A CB -1.150 17.907 19.000 0.096 0.000 0.822 86 A HN 0.308 nan 8.150 nan 0.000 0.444 87 T N 0.231 114.830 114.554 0.074 0.000 2.821 87 T HA -0.037 4.314 4.350 0.001 0.000 0.267 87 T C 1.803 176.570 174.700 0.113 0.000 1.046 87 T CA 1.305 63.445 62.100 0.067 0.000 1.139 87 T CB -0.320 68.567 68.868 0.032 0.000 0.871 87 T HN 0.330 nan 8.240 nan 0.000 0.454 88 L N 0.854 122.174 121.223 0.162 0.000 2.141 88 L HA -0.081 4.259 4.340 0.001 0.000 0.209 88 L C 2.876 179.925 176.870 0.300 0.000 1.094 88 L CA 0.878 55.875 54.840 0.261 0.000 0.763 88 L CB -0.465 41.778 42.059 0.306 0.000 0.908 88 L HN 0.301 nan 8.230 nan 0.000 0.437 89 S N -0.114 115.710 115.700 0.208 0.000 2.356 89 S HA -0.225 4.246 4.470 0.001 0.000 0.223 89 S C 1.799 176.491 174.600 0.154 0.000 1.032 89 S CA 1.542 59.876 58.200 0.222 0.000 1.005 89 S CB -0.094 63.248 63.200 0.236 0.000 0.867 89 S HN 0.436 nan 8.310 nan 0.000 0.449 90 E N 0.324 120.585 120.200 0.102 0.000 2.058 90 E HA -0.182 4.168 4.350 0.001 0.000 0.194 90 E C 2.124 178.718 176.600 -0.011 0.000 0.997 90 E CA 1.435 57.853 56.400 0.029 0.000 0.801 90 E CB -0.351 29.372 29.700 0.038 0.000 0.746 90 E HN 0.456 nan 8.360 nan 0.000 0.450 91 L N 0.670 121.918 121.223 0.042 0.000 2.012 91 L HA -0.206 4.134 4.340 0.001 0.000 0.210 91 L C 2.035 178.853 176.870 -0.086 0.000 1.073 91 L CA 2.027 56.856 54.840 -0.019 0.000 0.748 91 L CB -0.427 41.637 42.059 0.008 0.000 0.891 91 L HN 0.089 nan 8.230 nan 0.000 0.431 92 H N -2.006 117.054 119.070 -0.016 0.000 2.421 92 H HA -0.175 4.381 4.556 0.001 0.000 0.298 92 H C 2.363 177.605 175.328 -0.142 0.000 1.087 92 H CA 1.788 57.861 56.048 0.042 0.000 1.330 92 H CB -0.500 29.473 29.762 0.353 0.000 1.388 92 H HN 0.585 nan 8.280 nan 0.000 0.526 93 C N 0.317 119.385 119.300 -0.387 0.000 2.587 93 C HA -0.084 4.377 4.460 0.001 0.000 0.282 93 C C 2.275 177.039 174.990 -0.376 0.000 1.277 93 C CA 0.990 59.537 59.018 -0.784 0.000 1.702 93 C CB -0.455 26.524 27.740 -1.269 0.000 2.113 93 C HN 0.526 nan 8.230 nan 0.000 0.490 94 D N 0.380 120.623 120.400 -0.262 0.000 2.149 94 D HA -0.045 4.596 4.640 0.001 0.000 0.201 94 D C 2.215 178.373 176.300 -0.238 0.000 0.972 94 D CA 1.160 55.075 54.000 -0.141 0.000 0.835 94 D CB -0.235 40.553 40.800 -0.019 0.000 0.966 94 D HN 0.490 nan 8.370 nan 0.000 0.476 95 K N -0.234 119.964 120.400 -0.336 0.000 2.329 95 K HA 0.244 4.565 4.320 0.001 0.000 0.198 95 K C 2.167 178.412 176.600 -0.592 0.000 1.085 95 K CA 0.094 56.167 56.287 -0.356 0.000 0.961 95 K CB 0.144 32.546 32.500 -0.163 0.000 0.971 95 K HN 0.165 nan 8.250 nan 0.000 0.502 96 L N 0.436 121.349 121.223 -0.517 0.000 2.375 96 L HA 0.090 4.431 4.340 0.001 0.000 0.215 96 L C -0.240 176.468 176.870 -0.270 0.000 1.108 96 L CA 0.184 54.814 54.840 -0.350 0.000 0.830 96 L CB -0.526 41.354 42.059 -0.298 0.000 0.959 96 L HN 0.319 nan 8.230 nan 0.000 0.457 97 H N -0.938 118.161 119.070 0.048 0.000 2.756 97 H HA -0.097 4.459 4.556 0.001 0.000 0.315 97 H C -0.360 175.111 175.328 0.238 0.000 1.210 97 H CA 0.125 56.246 56.048 0.122 0.000 1.150 97 H CB -2.238 27.588 29.762 0.107 0.000 1.463 97 H HN 0.082 nan 8.280 nan 0.000 0.427 98 V N 1.486 121.521 119.914 0.202 0.000 2.364 98 V HA 0.056 4.177 4.120 0.001 0.000 0.272 98 V C 0.985 177.145 176.094 0.110 0.000 1.036 98 V CA -0.589 61.733 62.300 0.036 0.000 0.880 98 V CB 1.810 33.512 31.823 -0.202 0.000 0.991 98 V HN 0.289 nan 8.190 nan 0.000 0.460 99 D N 7.650 128.108 120.400 0.098 0.000 2.450 99 D HA 0.095 4.735 4.640 0.001 0.000 0.247 99 D C -1.553 174.501 176.300 -0.411 0.000 1.162 99 D CA -1.724 52.245 54.000 -0.052 0.000 0.879 99 D CB 1.853 42.676 40.800 0.039 0.000 1.163 99 D HN 0.228 nan 8.370 nan 0.000 0.472 100 P HA -0.115 nan 4.420 nan 0.000 0.225 100 P C 0.920 177.905 177.300 -0.525 0.000 1.148 100 P CA 0.634 63.240 63.100 -0.824 0.000 0.779 100 P CB 0.305 31.686 31.700 -0.531 0.000 0.780 101 E N 0.606 120.623 120.200 -0.304 0.000 2.160 101 E HA -0.210 4.141 4.350 0.001 0.000 0.195 101 E C 1.496 177.990 176.600 -0.176 0.000 0.991 101 E CA 1.547 57.850 56.400 -0.161 0.000 0.810 101 E CB -1.105 28.552 29.700 -0.072 0.000 0.742 101 E HN 0.271 nan 8.360 nan 0.000 0.466 102 N N -0.972 117.564 118.700 -0.274 0.000 2.149 102 N HA -0.148 4.592 4.740 0.001 0.000 0.188 102 N C 1.223 176.651 175.510 -0.137 0.000 1.019 102 N CA 1.391 54.320 53.050 -0.201 0.000 0.857 102 N CB -0.241 38.105 38.487 -0.234 0.000 0.997 102 N HN 0.163 nan 8.380 nan 0.000 0.426 103 F N 0.943 120.860 119.950 -0.056 0.000 2.171 103 F HA -0.013 4.514 4.527 0.001 0.000 0.300 103 F C 2.201 177.963 175.800 -0.064 0.000 1.090 103 F CA 0.777 58.731 58.000 -0.078 0.000 1.293 103 F CB -0.614 38.311 39.000 -0.124 0.000 1.013 103 F HN -0.061 nan 8.300 nan 0.000 0.486 104 R N 0.195 120.740 120.500 0.075 0.000 2.075 104 R HA -0.051 4.289 4.340 0.001 0.000 0.232 104 R C 2.242 178.534 176.300 -0.014 0.000 1.126 104 R CA 1.028 57.145 56.100 0.029 0.000 0.963 104 R CB -0.623 29.675 30.300 -0.003 0.000 0.858 104 R HN 0.278 nan 8.270 nan 0.000 0.435 105 L N 0.304 121.478 121.223 -0.082 0.000 2.017 105 L HA -0.193 4.147 4.340 0.001 0.000 0.208 105 L C 2.351 179.197 176.870 -0.040 0.000 1.073 105 L CA 0.839 55.568 54.840 -0.184 0.000 0.745 105 L CB -0.507 41.328 42.059 -0.373 0.000 0.894 105 L HN 0.197 nan 8.230 nan 0.000 0.432 106 L N 0.365 121.594 121.223 0.011 0.000 2.046 106 L HA -0.082 4.259 4.340 0.001 0.000 0.208 106 L C 2.351 179.230 176.870 0.015 0.000 1.077 106 L CA 2.098 56.960 54.840 0.037 0.000 0.747 106 L CB -1.045 41.055 42.059 0.068 0.000 0.896 106 L HN 0.140 nan 8.230 nan 0.000 0.432 107 G N -0.747 108.071 108.800 0.031 0.000 2.418 107 G HA2 -0.306 3.655 3.960 0.001 0.000 0.217 107 G HA3 -0.306 3.655 3.960 0.001 0.000 0.217 107 G C 1.438 176.370 174.900 0.053 0.000 1.158 107 G CA 0.853 45.976 45.100 0.038 0.000 0.771 107 G HN 0.457 nan 8.290 nan 0.000 0.545 108 N N 0.251 118.986 118.700 0.058 0.000 2.188 108 N HA -0.070 4.671 4.740 0.001 0.000 0.184 108 N C 2.326 177.885 175.510 0.082 0.000 1.018 108 N CA 0.894 53.993 53.050 0.082 0.000 0.858 108 N CB -0.383 38.155 38.487 0.086 0.000 0.989 108 N HN 0.190 nan 8.380 nan 0.000 0.426 109 V N 1.418 121.381 119.914 0.082 0.000 2.427 109 V HA -0.155 3.965 4.120 0.001 0.000 0.248 109 V C 2.343 178.433 176.094 -0.006 0.000 1.051 109 V CA 0.897 63.233 62.300 0.060 0.000 1.048 109 V CB -0.482 31.390 31.823 0.081 0.000 0.666 109 V HN 0.186 nan 8.190 nan 0.000 0.456 110 L N 0.052 121.257 121.223 -0.030 0.000 2.017 110 L HA -0.122 4.219 4.340 0.001 0.000 0.208 110 L C 2.368 179.188 176.870 -0.083 0.000 1.073 110 L CA 1.898 56.687 54.840 -0.084 0.000 0.745 110 L CB -0.545 41.424 42.059 -0.150 0.000 0.894 110 L HN 0.125 nan 8.230 nan 0.000 0.432 111 V N -1.105 118.803 119.914 -0.011 0.000 2.332 111 V HA -0.367 3.753 4.120 0.001 0.000 0.248 111 V C 2.640 178.662 176.094 -0.120 0.000 1.055 111 V CA 1.937 64.238 62.300 0.002 0.000 1.038 111 V CB -0.850 31.085 31.823 0.187 0.000 0.651 111 V HN 0.657 nan 8.190 nan 0.000 0.450 112 C N -0.815 118.462 119.300 -0.039 0.000 2.425 112 C HA -0.095 4.365 4.460 0.001 0.000 0.277 112 C C 2.748 177.692 174.990 -0.077 0.000 1.280 112 C CA 0.787 59.782 59.018 -0.038 0.000 1.744 112 C CB -0.804 26.932 27.740 -0.007 0.000 1.989 112 C HN 0.447 nan 8.230 nan 0.000 0.491 113 V N 0.973 120.833 119.914 -0.089 0.000 2.343 113 V HA -0.217 3.904 4.120 0.001 0.000 0.247 113 V C 2.334 178.355 176.094 -0.122 0.000 1.051 113 V CA 1.829 64.092 62.300 -0.061 0.000 1.036 113 V CB -0.593 31.166 31.823 -0.107 0.000 0.654 113 V HN 0.554 nan 8.190 nan 0.000 0.451 114 L N -0.021 121.019 121.223 -0.305 0.000 2.046 114 L HA -0.160 4.181 4.340 0.001 0.000 0.208 114 L C 2.742 179.308 176.870 -0.506 0.000 1.077 114 L CA 1.540 56.140 54.840 -0.401 0.000 0.747 114 L CB -0.837 40.788 42.059 -0.724 0.000 0.896 114 L HN 0.367 nan 8.230 nan 0.000 0.432 115 A N -0.928 121.451 122.820 -0.735 0.000 1.877 115 A HA -0.286 4.035 4.320 0.001 0.000 0.216 115 A C 2.279 179.846 177.584 -0.029 0.000 1.186 115 A CA 1.770 53.590 52.037 -0.363 0.000 0.620 115 A CB -0.989 17.955 19.000 -0.094 0.000 0.822 115 A HN 0.519 nan 8.150 nan 0.000 0.443 116 H N -1.858 117.150 119.070 -0.103 0.000 2.353 116 H HA -0.180 4.377 4.556 0.001 0.000 0.300 116 H C 2.123 177.385 175.328 -0.111 0.000 1.090 116 H CA 2.005 58.015 56.048 -0.063 0.000 1.327 116 H CB 0.005 29.744 29.762 -0.038 0.000 1.383 116 H HN 0.635 nan 8.280 nan 0.000 0.508 117 H N -0.957 117.911 119.070 -0.336 0.000 2.389 117 H HA -0.064 4.492 4.556 0.001 0.000 0.299 117 H C 1.412 176.320 175.328 -0.700 0.000 1.081 117 H CA 1.775 57.464 56.048 -0.599 0.000 1.345 117 H CB -0.055 29.231 29.762 -0.794 0.000 1.393 117 H HN 0.306 nan 8.280 nan 0.000 0.520 118 F N -0.868 119.059 119.950 -0.038 0.000 2.731 118 F HA 0.242 4.770 4.527 0.001 0.000 0.298 118 F C 1.919 177.735 175.800 0.026 0.000 1.106 118 F CA 0.512 58.514 58.000 0.004 0.000 1.329 118 F CB 0.036 39.074 39.000 0.062 0.000 1.100 118 F HN 0.303 nan 8.300 nan 0.000 0.592 119 G N 1.948 110.827 108.800 0.130 0.000 2.611 119 G HA2 -0.467 3.494 3.960 0.001 0.000 0.301 119 G HA3 -0.467 3.494 3.960 0.001 0.000 0.301 119 G C 1.367 176.380 174.900 0.189 0.000 1.233 119 G CA 0.763 45.931 45.100 0.113 0.000 0.993 119 G HN 0.457 nan 8.290 nan 0.000 0.553 120 K N 1.013 121.493 120.400 0.133 0.000 2.281 120 K HA -0.066 4.255 4.320 0.001 0.000 0.203 120 K C 1.973 178.657 176.600 0.139 0.000 1.046 120 K CA 2.275 58.635 56.287 0.120 0.000 0.938 120 K CB -0.290 32.256 32.500 0.077 0.000 0.737 120 K HN 0.713 nan 8.250 nan 0.000 0.458 121 E N 0.324 120.633 120.200 0.182 0.000 2.268 121 E HA -0.120 4.230 4.350 0.001 0.000 0.195 121 E C 0.157 176.870 176.600 0.189 0.000 0.995 121 E CA 0.326 56.826 56.400 0.167 0.000 0.836 121 E CB -0.143 29.670 29.700 0.188 0.000 0.763 121 E HN 0.267 nan 8.360 nan 0.000 0.491 122 F N 3.504 123.508 119.950 0.089 0.000 2.626 122 F HA 0.066 4.594 4.527 0.001 0.000 0.353 122 F C 0.510 176.348 175.800 0.063 0.000 1.230 122 F CA -0.630 57.410 58.000 0.066 0.000 1.298 122 F CB -0.463 38.599 39.000 0.104 0.000 1.670 122 F HN -0.192 nan 8.300 nan 0.000 0.633 123 T N 1.628 116.119 114.554 -0.106 0.000 2.748 123 T HA 0.174 4.525 4.350 0.001 0.000 0.304 123 T C -1.546 173.043 174.700 -0.185 0.000 1.041 123 T CA -1.337 60.708 62.100 -0.093 0.000 1.033 123 T CB 0.903 69.738 68.868 -0.055 0.000 0.995 123 T HN 0.168 nan 8.240 nan 0.000 0.536 124 P HA -0.038 nan 4.420 nan 0.000 0.215 124 P C -1.456 175.777 177.300 -0.112 0.000 1.157 124 P CA 1.358 64.407 63.100 -0.085 0.000 0.874 124 P CB -1.208 30.474 31.700 -0.030 0.000 0.790 125 P HA -0.071 nan 4.420 nan 0.000 0.217 125 P C 1.623 178.853 177.300 -0.117 0.000 1.151 125 P CA 0.946 63.996 63.100 -0.083 0.000 0.828 125 P CB -0.457 31.209 31.700 -0.058 0.000 0.788 126 V N 0.209 120.017 119.914 -0.177 0.000 2.358 126 V HA -0.258 3.863 4.120 0.001 0.000 0.246 126 V C 2.792 178.709 176.094 -0.294 0.000 1.047 126 V CA 1.876 64.062 62.300 -0.190 0.000 1.035 126 V CB -1.279 30.409 31.823 -0.226 0.000 0.658 126 V HN 0.180 nan 8.190 nan 0.000 0.452 127 Q N 0.280 119.722 119.800 -0.597 0.000 2.061 127 Q HA -0.258 4.082 4.340 0.001 0.000 0.204 127 Q C 2.277 178.253 176.000 -0.039 0.000 0.984 127 Q CA 2.296 57.834 55.803 -0.442 0.000 0.846 127 Q CB -0.345 28.219 28.738 -0.290 0.000 0.902 127 Q HN 0.604 nan 8.270 nan 0.000 0.421 128 A N 0.852 123.639 122.820 -0.054 0.000 1.917 128 A HA -0.205 4.115 4.320 0.001 0.000 0.219 128 A C 2.304 179.890 177.584 0.003 0.000 1.182 128 A CA 2.034 54.068 52.037 -0.006 0.000 0.633 128 A CB -1.120 17.868 19.000 -0.021 0.000 0.819 128 A HN 0.614 nan 8.150 nan 0.000 0.448 129 A N -1.644 121.161 122.820 -0.026 0.000 1.877 129 A HA -0.086 4.235 4.320 0.001 0.000 0.216 129 A C 2.102 179.637 177.584 -0.081 0.000 1.186 129 A CA 1.580 53.569 52.037 -0.079 0.000 0.620 129 A CB -0.840 18.084 19.000 -0.126 0.000 0.822 129 A HN 0.577 nan 8.150 nan 0.000 0.443 130 Y N 0.313 120.632 120.300 0.031 0.000 2.274 130 Y HA -0.216 4.335 4.550 0.001 0.000 0.290 130 Y C 2.863 178.836 175.900 0.121 0.000 1.145 130 Y CA 1.730 59.907 58.100 0.129 0.000 1.203 130 Y CB -0.070 38.562 38.460 0.288 0.000 0.984 130 Y HN 0.330 nan 8.280 nan 0.000 0.533 131 Q N 0.492 120.425 119.800 0.221 0.000 2.084 131 Q HA -0.209 4.132 4.340 0.001 0.000 0.202 131 Q C 2.075 178.130 176.000 0.091 0.000 0.978 131 Q CA 1.484 57.379 55.803 0.152 0.000 0.844 131 Q CB -0.330 28.476 28.738 0.113 0.000 0.898 131 Q HN 0.512 nan 8.270 nan 0.000 0.426 132 K N 0.005 120.431 120.400 0.043 0.000 2.057 132 K HA -0.099 4.221 4.320 0.001 0.000 0.207 132 K C 2.241 178.838 176.600 -0.006 0.000 1.049 132 K CA 1.297 57.588 56.287 0.006 0.000 0.931 132 K CB -0.110 32.372 32.500 -0.029 0.000 0.714 132 K HN -0.003 nan 8.250 nan 0.000 0.440 133 V N 1.456 121.354 119.914 -0.026 0.000 2.295 133 V HA -0.231 3.889 4.120 0.001 0.000 0.246 133 V C 2.416 178.539 176.094 0.050 0.000 1.049 133 V CA 1.976 64.247 62.300 -0.048 0.000 1.024 133 V CB -0.590 31.148 31.823 -0.141 0.000 0.648 133 V HN 0.260 nan 8.190 nan 0.000 0.447 134 V N -0.664 119.344 119.914 0.158 0.000 2.515 134 V HA -0.116 4.005 4.120 0.001 0.000 0.250 134 V C 2.425 178.573 176.094 0.089 0.000 1.058 134 V CA 1.896 64.309 62.300 0.188 0.000 1.064 134 V CB -1.279 30.667 31.823 0.204 0.000 0.675 134 V HN 0.383 nan 8.190 nan 0.000 0.461 135 A N 1.324 124.182 122.820 0.064 0.000 1.930 135 A HA 0.128 4.449 4.320 0.001 0.000 0.217 135 A C 2.392 179.979 177.584 0.006 0.000 1.175 135 A CA 1.725 53.784 52.037 0.036 0.000 0.627 135 A CB -1.441 17.580 19.000 0.036 0.000 0.815 135 A HN 0.687 nan 8.150 nan 0.000 0.443 136 G N -0.456 108.339 108.800 -0.009 0.000 2.418 136 G HA2 -0.119 3.842 3.960 0.001 0.000 0.217 136 G HA3 -0.119 3.842 3.960 0.001 0.000 0.217 136 G C 1.504 176.359 174.900 -0.075 0.000 1.158 136 G CA 1.287 46.365 45.100 -0.036 0.000 0.771 136 G HN 0.305 nan 8.290 nan 0.000 0.545 137 V N 1.507 121.354 119.914 -0.111 0.000 2.358 137 V HA -0.099 4.021 4.120 0.001 0.000 0.246 137 V C 3.323 179.240 176.094 -0.296 0.000 1.047 137 V CA 1.955 64.090 62.300 -0.276 0.000 1.035 137 V CB -0.817 30.854 31.823 -0.252 0.000 0.658 137 V HN 0.474 nan 8.190 nan 0.000 0.452 138 A N 0.026 122.768 122.820 -0.131 0.000 1.902 138 A HA -0.251 4.069 4.320 0.001 0.000 0.217 138 A C 2.135 179.700 177.584 -0.031 0.000 1.181 138 A CA 2.088 54.092 52.037 -0.054 0.000 0.623 138 A CB -0.723 18.318 19.000 0.069 0.000 0.818 138 A HN 0.625 nan 8.150 nan 0.000 0.443 139 N N 0.007 118.691 118.700 -0.025 0.000 2.120 139 N HA -0.130 4.610 4.740 0.001 0.000 0.188 139 N C 2.023 177.542 175.510 0.014 0.000 1.024 139 N CA 1.296 54.351 53.050 0.009 0.000 0.852 139 N CB -0.235 38.254 38.487 0.004 0.000 1.003 139 N HN 0.478 nan 8.380 nan 0.000 0.424 140 A N 1.387 124.176 122.820 -0.050 0.000 1.933 140 A HA -0.057 4.263 4.320 0.001 0.000 0.218 140 A C 2.239 179.826 177.584 0.006 0.000 1.175 140 A CA 0.911 52.942 52.037 -0.011 0.000 0.628 140 A CB -0.605 18.408 19.000 0.021 0.000 0.814 140 A HN 0.191 nan 8.150 nan 0.000 0.444 141 L N -1.194 119.906 121.223 -0.205 0.000 2.291 141 L HA -0.073 4.267 4.340 0.001 0.000 0.214 141 L C 2.705 179.620 176.870 0.073 0.000 1.120 141 L CA 0.790 55.453 54.840 -0.294 0.000 0.799 141 L CB -0.192 41.228 42.059 -1.065 0.000 0.925 141 L HN 0.433 nan 8.230 nan 0.000 0.446 142 A N -2.007 120.888 122.820 0.126 0.000 2.195 142 A HA -0.118 4.202 4.320 0.001 0.000 0.210 142 A C 2.075 179.825 177.584 0.276 0.000 1.165 142 A CA 0.134 52.240 52.037 0.116 0.000 0.806 142 A CB -0.683 18.315 19.000 -0.003 0.000 0.847 142 A HN 0.422 nan 8.150 nan 0.000 0.482 143 H N 0.608 119.780 119.070 0.170 0.000 2.390 143 H HA -0.089 4.467 4.556 0.001 0.000 0.298 143 H C 0.653 176.101 175.328 0.199 0.000 1.106 143 H CA 1.571 57.710 56.048 0.151 0.000 1.297 143 H CB 0.250 30.072 29.762 0.101 0.000 1.375 143 H HN 0.207 nan 8.280 nan 0.000 0.509 144 K N 0.595 121.081 120.400 0.142 0.000 2.417 144 K HA 0.012 4.333 4.320 0.001 0.000 0.196 144 K C -0.436 176.288 176.600 0.206 0.000 1.023 144 K CA -0.203 56.123 56.287 0.064 0.000 1.122 144 K CB -0.270 32.285 32.500 0.091 0.000 0.850 144 K HN 0.222 nan 8.250 nan 0.000 0.521 145 Y N 1.958 122.318 120.300 0.101 0.000 2.497 145 Y HA 0.002 4.552 4.550 0.001 0.000 0.334 145 Y C 1.166 177.140 175.900 0.124 0.000 1.199 145 Y CA 0.179 58.339 58.100 0.100 0.000 1.425 145 Y CB 0.306 38.808 38.460 0.070 0.000 1.291 145 Y HN 0.306 nan 8.280 nan 0.000 0.562 146 H N 0.000 119.135 119.070 0.109 0.000 2.539 146 H HA 0.000 4.556 4.556 0.001 0.000 0.296 146 H CA 0.000 56.085 56.048 0.062 0.000 1.023 146 H CB 0.000 29.771 29.762 0.014 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496