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 2zh0_1_H DATA FIRST_RESID 2 DATA SEQUENCE TLHKERRIGR LSVLLLLNEX XXXXQVEELE RDGWKVCLGK VGSMDAHKVI DATA SEQUENCE AAIETASKKS GVIQSEGYRE SHALYHATME ALHGVTRGEM LLGSLLRTVG DATA SEQUENCE LRFAVLRGNP YESEAEGDWI AVSLYGTIGA PIKGLEHETF GVGINHI 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.831 174.700 0.218 0.000 1.109 2 T CA 0.000 62.186 62.100 0.143 0.000 1.349 2 T CB 0.000 68.903 68.868 0.058 0.000 0.612 3 L N 2.821 124.101 121.223 0.096 0.000 2.485 3 L HA 0.279 4.646 4.340 0.045 0.000 0.275 3 L C 0.874 177.729 176.870 -0.026 0.000 1.207 3 L CA -0.315 54.447 54.840 -0.129 0.000 0.855 3 L CB 0.198 42.089 42.059 -0.280 0.000 1.114 3 L HN 0.689 nan 8.230 nan 0.000 0.485 4 H N 3.005 122.018 119.070 -0.094 0.000 2.803 4 H HA 0.017 4.571 4.556 -0.002 0.000 0.330 4 H C 0.830 176.132 175.328 -0.043 0.000 1.057 4 H CA -0.083 55.943 56.048 -0.037 0.000 1.458 4 H CB 0.783 30.537 29.762 -0.012 0.000 1.470 4 H HN 0.428 nan 8.280 nan 0.000 0.560 5 K N 3.543 123.852 120.400 -0.152 0.000 2.147 5 K HA -0.145 4.203 4.320 0.045 0.000 0.205 5 K C 0.904 177.562 176.600 0.097 0.000 1.049 5 K CA 1.622 57.880 56.287 -0.050 0.000 0.936 5 K CB 0.227 32.650 32.500 -0.128 0.000 0.722 5 K HN 0.784 nan 8.250 nan 0.000 0.446 6 E N -0.788 119.610 120.200 0.330 0.000 2.415 6 E HA 0.013 4.390 4.350 0.045 0.000 0.197 6 E C 0.924 177.672 176.600 0.246 0.000 1.007 6 E CA 0.140 56.701 56.400 0.269 0.000 0.890 6 E CB 0.294 30.171 29.700 0.294 0.000 0.891 6 E HN 0.062 nan 8.360 nan 0.000 0.496 7 R N 1.085 121.762 120.500 0.296 0.000 2.586 7 R HA 0.196 4.563 4.340 0.045 0.000 0.306 7 R C -0.210 176.266 176.300 0.292 0.000 1.079 7 R CA -0.195 56.092 56.100 0.311 0.000 1.083 7 R CB 0.252 30.592 30.300 0.067 0.000 1.306 7 R HN -0.147 nan 8.270 nan 0.000 0.567 8 R N 1.205 121.771 120.500 0.110 0.000 2.413 8 R HA 0.003 4.371 4.340 0.045 0.000 0.333 8 R C 1.281 177.507 176.300 -0.122 0.000 1.074 8 R CA 0.031 56.114 56.100 -0.028 0.000 0.982 8 R CB 0.150 30.417 30.300 -0.055 0.000 0.981 8 R HN 0.314 nan 8.270 nan 0.000 0.452 9 I N 2.530 123.008 120.570 -0.154 0.000 2.208 9 I HA -0.240 3.957 4.170 0.045 0.000 0.245 9 I C 1.938 177.892 176.117 -0.271 0.000 1.097 9 I CA 1.895 62.980 61.300 -0.358 0.000 1.363 9 I CB -0.065 37.848 38.000 -0.145 0.000 1.051 9 I HN 0.762 nan 8.210 nan 0.000 0.413 10 G N 0.239 108.945 108.800 -0.156 0.000 2.414 10 G HA2 -0.288 3.699 3.960 0.045 0.000 0.215 10 G HA3 -0.288 3.699 3.960 0.045 0.000 0.215 10 G C 1.773 176.604 174.900 -0.115 0.000 1.188 10 G CA 0.776 45.812 45.100 -0.106 0.000 0.783 10 G HN 0.354 nan 8.290 nan 0.000 0.537 11 R N -0.083 120.345 120.500 -0.120 0.000 2.091 11 R HA 0.037 4.404 4.340 0.045 0.000 0.238 11 R C 2.587 178.812 176.300 -0.125 0.000 1.136 11 R CA 1.155 57.190 56.100 -0.108 0.000 0.959 11 R CB -0.355 29.891 30.300 -0.090 0.000 0.856 11 R HN 0.396 nan 8.270 nan 0.000 0.437 12 L N -0.139 120.974 121.223 -0.184 0.000 2.093 12 L HA -0.120 4.247 4.340 0.045 0.000 0.208 12 L C 2.645 179.381 176.870 -0.224 0.000 1.085 12 L CA 1.274 55.976 54.840 -0.231 0.000 0.755 12 L CB -0.371 41.453 42.059 -0.393 0.000 0.904 12 L HN 0.257 nan 8.230 nan 0.000 0.435 13 S N -0.568 114.999 115.700 -0.223 0.000 2.402 13 S HA -0.105 4.392 4.470 0.045 0.000 0.229 13 S C 1.888 176.453 174.600 -0.058 0.000 1.021 13 S CA 1.002 59.116 58.200 -0.144 0.000 0.974 13 S CB -0.005 63.126 63.200 -0.116 0.000 0.800 13 S HN 0.186 nan 8.310 nan 0.000 0.484 14 V N 1.875 121.764 119.914 -0.042 0.000 2.407 14 V HA -0.022 4.125 4.120 0.045 0.000 0.245 14 V C 2.362 178.450 176.094 -0.010 0.000 1.041 14 V CA 1.405 63.717 62.300 0.021 0.000 1.040 14 V CB -0.683 31.146 31.823 0.011 0.000 0.671 14 V HN 0.436 nan 8.190 nan 0.000 0.455 15 L N -0.524 120.668 121.223 -0.052 0.000 2.127 15 L HA -0.193 4.174 4.340 0.045 0.000 0.211 15 L C 2.428 179.263 176.870 -0.057 0.000 1.089 15 L CA 1.199 56.004 54.840 -0.059 0.000 0.757 15 L CB -0.537 41.483 42.059 -0.064 0.000 0.899 15 L HN 0.336 nan 8.230 nan 0.000 0.434 16 L N -0.713 120.474 121.223 -0.060 0.000 2.083 16 L HA -0.205 4.162 4.340 0.045 0.000 0.209 16 L C 2.245 179.088 176.870 -0.045 0.000 1.083 16 L CA 1.595 56.402 54.840 -0.055 0.000 0.752 16 L CB -0.324 41.696 42.059 -0.065 0.000 0.899 16 L HN 0.073 nan 8.230 nan 0.000 0.433 17 L N -0.911 120.291 121.223 -0.034 0.000 2.083 17 L HA -0.143 4.225 4.340 0.045 0.000 0.209 17 L C 2.167 178.987 176.870 -0.083 0.000 1.083 17 L CA 1.702 56.527 54.840 -0.026 0.000 0.752 17 L CB -0.637 41.435 42.059 0.022 0.000 0.899 17 L HN 0.273 nan 8.230 nan 0.000 0.433 18 L N -1.756 119.390 121.223 -0.129 0.000 2.477 18 L HA 0.053 4.420 4.340 0.045 0.000 0.220 18 L C 0.396 177.212 176.870 -0.090 0.000 1.106 18 L CA -0.086 54.643 54.840 -0.184 0.000 0.851 18 L CB -0.336 41.607 42.059 -0.193 0.000 0.994 18 L HN 0.199 nan 8.230 nan 0.000 0.462 19 N N 1.151 119.814 118.700 -0.061 0.000 2.470 19 N HA 0.077 4.845 4.740 0.045 0.000 0.268 19 N C -0.089 175.404 175.510 -0.028 0.000 1.136 19 N CA -0.392 52.634 53.050 -0.039 0.000 0.961 19 N CB 0.918 39.384 38.487 -0.035 0.000 1.067 19 N HN 0.098 nan 8.380 nan 0.000 0.468 27 V N 1.792 121.712 119.914 0.009 0.000 2.358 27 V HA -0.218 3.929 4.120 0.045 0.000 0.246 27 V C 2.355 178.474 176.094 0.042 0.000 1.047 27 V CA 2.463 64.775 62.300 0.020 0.000 1.035 27 V CB -0.068 31.761 31.823 0.011 0.000 0.658 27 V HN 0.742 nan 8.190 nan 0.000 0.452 28 E N 0.327 120.547 120.200 0.033 0.000 2.110 28 E HA -0.241 4.136 4.350 0.045 0.000 0.193 28 E C 2.311 178.941 176.600 0.051 0.000 0.988 28 E CA 1.627 58.050 56.400 0.038 0.000 0.804 28 E CB -0.001 29.714 29.700 0.025 0.000 0.745 28 E HN 0.737 nan 8.360 nan 0.000 0.458 29 E N 0.964 121.195 120.200 0.052 0.000 2.047 29 E HA -0.128 4.249 4.350 0.045 0.000 0.191 29 E C 2.018 178.684 176.600 0.110 0.000 0.987 29 E CA 1.248 57.686 56.400 0.063 0.000 0.799 29 E CB -0.933 28.796 29.700 0.049 0.000 0.752 29 E HN 0.314 nan 8.360 nan 0.000 0.449 30 L N -0.074 121.235 121.223 0.142 0.000 2.131 30 L HA -0.101 4.266 4.340 0.045 0.000 0.210 30 L C 2.797 179.854 176.870 0.311 0.000 1.092 30 L CA 1.771 56.790 54.840 0.298 0.000 0.759 30 L CB -0.173 41.994 42.059 0.179 0.000 0.903 30 L HN 0.375 nan 8.230 nan 0.000 0.435 31 E N 0.084 120.389 120.200 0.174 0.000 2.208 31 E HA -0.149 4.228 4.350 0.045 0.000 0.193 31 E C 2.178 178.821 176.600 0.072 0.000 0.988 31 E CA 0.613 57.088 56.400 0.124 0.000 0.828 31 E CB 0.215 29.967 29.700 0.088 0.000 0.763 31 E HN 0.348 nan 8.360 nan 0.000 0.478 32 R N 0.260 120.798 120.500 0.064 0.000 2.276 32 R HA 0.060 4.427 4.340 0.045 0.000 0.196 32 R C 0.088 176.393 176.300 0.008 0.000 0.961 32 R CA 0.153 56.272 56.100 0.031 0.000 1.024 32 R CB 0.247 30.564 30.300 0.028 0.000 0.940 32 R HN 0.094 nan 8.270 nan 0.000 0.480 33 D N -1.086 119.324 120.400 0.018 0.000 2.447 33 D HA 0.132 4.800 4.640 0.045 0.000 0.265 33 D C 0.779 176.981 176.300 -0.163 0.000 1.250 33 D CA 0.199 54.158 54.000 -0.069 0.000 1.046 33 D CB 0.474 41.256 40.800 -0.030 0.000 1.095 33 D HN 0.105 nan 8.370 nan 0.000 0.555 34 G N -0.257 108.304 108.800 -0.399 0.000 3.709 34 G HA2 0.230 4.218 3.960 0.045 0.000 0.272 34 G HA3 0.230 4.218 3.960 0.045 0.000 0.272 34 G C -0.962 173.678 174.900 -0.434 0.000 1.259 34 G CA -0.475 44.399 45.100 -0.376 0.000 1.512 34 G HN 0.232 nan 8.290 nan 0.000 0.625 35 W N 0.335 121.642 121.300 0.013 0.000 2.520 35 W HA 0.495 5.186 4.660 0.052 0.000 0.323 35 W C 0.365 176.900 176.519 0.028 0.000 1.062 35 W CA -1.121 56.238 57.345 0.023 0.000 1.215 35 W CB 1.765 31.235 29.460 0.018 0.000 1.340 35 W HN -0.194 nan 8.180 nan 0.000 0.516 36 K N 2.682 123.277 120.400 0.326 0.000 2.253 36 K HA 0.432 4.780 4.320 0.045 0.000 0.277 36 K C -0.993 175.715 176.600 0.180 0.000 1.053 36 K CA -0.658 55.749 56.287 0.200 0.000 0.892 36 K CB 1.776 34.368 32.500 0.153 0.000 1.102 36 K HN 0.337 nan 8.250 nan 0.000 0.469 37 V N 4.046 124.039 119.914 0.132 0.000 2.540 37 V HA 0.446 4.593 4.120 0.045 0.000 0.302 37 V C -1.315 174.816 176.094 0.063 0.000 1.035 37 V CA -0.623 61.729 62.300 0.085 0.000 0.873 37 V CB 1.419 33.279 31.823 0.063 0.000 0.992 37 V HN 0.979 nan 8.190 nan 0.000 0.428 38 C N 7.760 127.095 119.300 0.059 0.000 2.441 38 C HA 0.759 5.246 4.460 0.045 0.000 0.318 38 C C -0.750 174.241 174.990 0.003 0.000 1.222 38 C CA -0.663 58.384 59.018 0.050 0.000 1.474 38 C CB 0.322 28.123 27.740 0.101 0.000 2.125 38 C HN 1.009 nan 8.230 nan 0.000 0.479 39 L N 5.197 126.374 121.223 -0.077 0.000 2.334 39 L HA 0.906 5.273 4.340 0.045 0.000 0.273 39 L C 0.587 177.211 176.870 -0.410 0.000 1.013 39 L CA 0.035 54.745 54.840 -0.216 0.000 0.816 39 L CB 2.048 44.014 42.059 -0.154 0.000 1.278 39 L HN 0.945 nan 8.230 nan 0.000 0.431 40 G N 1.377 109.660 108.800 -0.862 0.000 2.673 40 G HA2 0.449 4.436 3.960 0.045 0.000 0.292 40 G HA3 0.449 4.436 3.960 0.045 0.000 0.292 40 G C -1.973 172.321 174.900 -1.009 0.000 1.450 40 G CA -0.619 43.838 45.100 -1.072 0.000 0.837 40 G HN 0.367 nan 8.290 nan 0.000 0.505 41 K N -0.180 119.976 120.400 -0.407 0.000 2.292 41 K HA 0.702 5.049 4.320 0.045 0.000 0.257 41 K C -1.415 175.242 176.600 0.095 0.000 0.940 41 K CA -0.896 55.315 56.287 -0.128 0.000 0.811 41 K CB 2.747 35.193 32.500 -0.089 0.000 1.120 41 K HN 0.393 nan 8.250 nan 0.000 0.428 42 V N 1.601 121.620 119.914 0.174 0.000 2.733 42 V HA 0.725 4.873 4.120 0.045 0.000 0.306 42 V C -1.133 174.986 176.094 0.042 0.000 1.084 42 V CA -0.308 62.078 62.300 0.142 0.000 0.905 42 V CB 1.885 33.825 31.823 0.195 0.000 1.010 42 V HN 0.855 nan 8.190 nan 0.000 0.424 43 G N 3.311 112.111 108.800 0.000 0.000 2.609 43 G HA2 0.699 4.686 3.960 0.045 0.000 0.308 43 G HA3 0.699 4.686 3.960 0.045 0.000 0.308 43 G C -0.996 173.875 174.900 -0.048 0.000 1.369 43 G CA -0.119 44.961 45.100 -0.034 0.000 0.958 43 G HN 1.080 nan 8.290 nan 0.000 0.499 44 S N 0.991 116.650 115.700 -0.067 0.000 2.615 44 S HA 0.502 4.999 4.470 0.045 0.000 0.269 44 S C 0.524 175.073 174.600 -0.084 0.000 1.161 44 S CA -0.448 57.702 58.200 -0.084 0.000 0.817 44 S CB 1.387 64.515 63.200 -0.119 0.000 1.131 44 S HN 0.891 nan 8.310 nan 0.000 0.467 45 M N 0.404 119.954 119.600 -0.083 0.000 2.313 45 M HA 0.557 5.065 4.480 0.045 0.000 0.273 45 M C -0.851 175.402 176.300 -0.079 0.000 1.049 45 M CA -0.157 55.101 55.300 -0.070 0.000 1.004 45 M CB 0.186 32.758 32.600 -0.048 0.000 1.461 45 M HN 0.181 nan 8.290 nan 0.000 0.514 46 D N 1.595 121.915 120.400 -0.134 0.000 2.375 46 D HA 0.459 5.127 4.640 0.045 0.000 0.247 46 D C 0.487 176.648 176.300 -0.232 0.000 1.061 46 D CA -0.103 53.782 54.000 -0.192 0.000 0.834 46 D CB 2.293 42.859 40.800 -0.391 0.000 1.247 46 D HN 0.202 nan 8.370 nan 0.000 0.489 47 A N 2.371 125.114 122.820 -0.129 0.000 1.968 47 A HA -0.204 4.143 4.320 0.045 0.000 0.217 47 A C 1.631 179.152 177.584 -0.106 0.000 1.169 47 A CA 1.473 53.446 52.037 -0.107 0.000 0.638 47 A CB -0.830 18.134 19.000 -0.059 0.000 0.812 47 A HN 0.780 nan 8.150 nan 0.000 0.446 48 H N -1.081 117.965 119.070 -0.040 0.000 2.457 48 H HA 0.096 4.680 4.556 0.045 0.000 0.294 48 H C 1.692 177.002 175.328 -0.031 0.000 1.064 48 H CA 1.671 57.705 56.048 -0.024 0.000 1.330 48 H CB -0.200 29.559 29.762 -0.005 0.000 1.395 48 H HN 0.408 nan 8.280 nan 0.000 0.541 49 K N 0.440 120.538 120.400 -0.504 0.000 2.167 49 K HA 0.012 4.359 4.320 0.045 0.000 0.203 49 K C 2.068 178.566 176.600 -0.169 0.000 1.052 49 K CA 0.885 57.002 56.287 -0.284 0.000 0.956 49 K CB 0.241 32.538 32.500 -0.340 0.000 0.735 49 K HN 0.149 nan 8.250 nan 0.000 0.451 50 V N 1.684 121.486 119.914 -0.187 0.000 2.295 50 V HA -0.248 3.899 4.120 0.045 0.000 0.246 50 V C 2.084 178.040 176.094 -0.231 0.000 1.049 50 V CA 1.656 63.844 62.300 -0.187 0.000 1.024 50 V CB -0.408 31.313 31.823 -0.169 0.000 0.648 50 V HN 0.256 nan 8.190 nan 0.000 0.447 51 I N 0.689 121.158 120.570 -0.168 0.000 2.226 51 I HA -0.219 3.979 4.170 0.045 0.000 0.245 51 I C 2.642 178.701 176.117 -0.097 0.000 1.100 51 I CA 1.531 62.747 61.300 -0.141 0.000 1.374 51 I CB -0.608 37.353 38.000 -0.064 0.000 1.057 51 I HN 0.270 nan 8.210 nan 0.000 0.413 52 A N 0.668 123.460 122.820 -0.048 0.000 1.930 52 A HA -0.064 4.283 4.320 0.045 0.000 0.217 52 A C 2.528 180.090 177.584 -0.036 0.000 1.175 52 A CA 1.627 53.659 52.037 -0.008 0.000 0.627 52 A CB -0.716 18.306 19.000 0.038 0.000 0.815 52 A HN 0.416 nan 8.150 nan 0.000 0.443 53 A N -0.151 122.619 122.820 -0.084 0.000 1.930 53 A HA -0.000 4.347 4.320 0.045 0.000 0.217 53 A C 2.055 179.563 177.584 -0.127 0.000 1.175 53 A CA 1.387 53.396 52.037 -0.047 0.000 0.627 53 A CB -0.517 18.478 19.000 -0.008 0.000 0.815 53 A HN 0.486 nan 8.150 nan 0.000 0.443 54 I N -0.824 119.495 120.570 -0.418 0.000 2.353 54 I HA -0.191 4.006 4.170 0.045 0.000 0.248 54 I C 2.509 178.555 176.117 -0.120 0.000 1.119 54 I CA 1.477 62.471 61.300 -0.510 0.000 1.417 54 I CB -0.215 37.408 38.000 -0.629 0.000 1.078 54 I HN 0.490 nan 8.210 nan 0.000 0.421 55 E N 0.716 120.874 120.200 -0.070 0.000 2.028 55 E HA -0.196 4.181 4.350 0.045 0.000 0.191 55 E C 2.077 178.701 176.600 0.040 0.000 0.988 55 E CA 1.913 58.318 56.400 0.007 0.000 0.799 55 E CB 0.086 29.804 29.700 0.029 0.000 0.755 55 E HN 0.376 nan 8.360 nan 0.000 0.447 56 T N 0.683 115.263 114.554 0.043 0.000 2.777 56 T HA -0.093 4.284 4.350 0.045 0.000 0.266 56 T C 1.869 176.618 174.700 0.083 0.000 1.040 56 T CA 1.187 63.322 62.100 0.059 0.000 1.141 56 T CB -0.257 68.644 68.868 0.055 0.000 0.868 56 T HN 0.302 nan 8.240 nan 0.000 0.444 57 A N 1.384 124.278 122.820 0.124 0.000 1.933 57 A HA -0.064 4.284 4.320 0.045 0.000 0.218 57 A C 2.555 180.223 177.584 0.139 0.000 1.175 57 A CA 1.741 53.878 52.037 0.166 0.000 0.628 57 A CB -0.694 18.502 19.000 0.326 0.000 0.814 57 A HN 0.442 nan 8.150 nan 0.000 0.444 58 S N -0.608 115.170 115.700 0.129 0.000 2.453 58 S HA -0.037 4.460 4.470 0.045 0.000 0.231 58 S C 1.798 176.445 174.600 0.079 0.000 1.005 58 S CA 1.213 59.476 58.200 0.104 0.000 0.949 58 S CB -0.052 63.202 63.200 0.090 0.000 0.774 58 S HN 0.617 nan 8.310 nan 0.000 0.510 59 K N 1.170 121.613 120.400 0.071 0.000 2.262 59 K HA 0.078 4.425 4.320 0.045 0.000 0.200 59 K C 2.630 179.263 176.600 0.054 0.000 1.049 59 K CA 0.878 57.200 56.287 0.059 0.000 0.979 59 K CB -0.119 32.414 32.500 0.055 0.000 0.773 59 K HN 0.303 nan 8.250 nan 0.000 0.474 60 K N 1.470 121.904 120.400 0.057 0.000 2.001 60 K HA -0.045 4.302 4.320 0.045 0.000 0.208 60 K C 1.490 178.118 176.600 0.047 0.000 1.048 60 K CA 1.603 57.920 56.287 0.049 0.000 0.932 60 K CB -0.932 31.598 32.500 0.050 0.000 0.715 60 K HN 0.371 nan 8.250 nan 0.000 0.437 61 S N -1.061 114.672 115.700 0.054 0.000 2.626 61 S HA 0.425 4.922 4.470 0.045 0.000 0.257 61 S C 1.512 176.145 174.600 0.055 0.000 1.288 61 S CA -0.210 58.021 58.200 0.052 0.000 0.980 61 S CB 1.172 64.407 63.200 0.057 0.000 0.975 61 S HN 0.600 nan 8.310 nan 0.000 0.577 62 G N -0.598 108.235 108.800 0.055 0.000 3.088 62 G HA2 0.180 4.167 3.960 0.045 0.000 0.212 62 G HA3 0.180 4.167 3.960 0.045 0.000 0.212 62 G C 0.922 175.861 174.900 0.064 0.000 1.173 62 G CA 0.103 45.236 45.100 0.054 0.000 0.779 62 G HN 0.516 nan 8.290 nan 0.000 0.540 63 V N 1.121 121.079 119.914 0.074 0.000 2.252 63 V HA -0.083 4.064 4.120 0.045 0.000 0.249 63 V C 1.452 177.593 176.094 0.077 0.000 1.056 63 V CA 2.037 64.389 62.300 0.086 0.000 1.022 63 V CB -0.597 31.283 31.823 0.095 0.000 0.641 63 V HN 0.586 nan 8.190 nan 0.000 0.445 64 I N -3.083 117.528 120.570 0.068 0.000 2.957 64 I HA 0.504 4.701 4.170 0.045 0.000 0.310 64 I C -0.177 175.971 176.117 0.052 0.000 1.063 64 I CA -0.928 60.406 61.300 0.058 0.000 1.033 64 I CB 1.558 39.591 38.000 0.054 0.000 1.230 64 I HN -0.040 nan 8.210 nan 0.000 0.447 65 Q N 1.792 121.620 119.800 0.046 0.000 2.364 65 Q HA 0.169 4.536 4.340 0.045 0.000 0.267 65 Q C 0.508 176.537 176.000 0.048 0.000 0.999 65 Q CA -0.010 55.819 55.803 0.044 0.000 0.886 65 Q CB 1.212 29.974 28.738 0.039 0.000 1.243 65 Q HN 0.811 nan 8.270 nan 0.000 0.415 66 S N 1.829 117.556 115.700 0.045 0.000 2.558 66 S HA -0.013 4.484 4.470 0.045 0.000 0.217 66 S C -0.472 174.156 174.600 0.048 0.000 0.975 66 S CA 0.311 58.539 58.200 0.047 0.000 0.912 66 S CB 0.188 63.413 63.200 0.041 0.000 0.776 66 S HN 0.484 nan 8.310 nan 0.000 0.526 67 E N 0.500 120.728 120.200 0.047 0.000 2.195 67 E HA 0.667 5.044 4.350 0.045 0.000 0.271 67 E C 0.498 177.133 176.600 0.059 0.000 0.923 67 E CA -0.308 56.120 56.400 0.046 0.000 0.790 67 E CB 1.129 30.850 29.700 0.035 0.000 1.155 67 E HN 0.135 nan 8.360 nan 0.000 0.402 68 G N 0.570 109.410 108.800 0.068 0.000 2.782 68 G HA2 -0.320 3.667 3.960 0.045 0.000 0.228 68 G HA3 -0.320 3.667 3.960 0.045 0.000 0.228 68 G C -0.434 174.567 174.900 0.169 0.000 1.372 68 G CA 0.144 45.300 45.100 0.094 0.000 0.862 68 G HN 0.505 nan 8.290 nan 0.000 0.547 69 Y N 0.631 120.938 120.300 0.012 0.000 2.539 69 Y HA 0.244 4.822 4.550 0.046 0.000 0.284 69 Y C 2.891 178.825 175.900 0.057 0.000 1.134 69 Y CA 1.619 59.734 58.100 0.024 0.000 1.251 69 Y CB -0.456 38.000 38.460 -0.007 0.000 1.260 69 Y HN 0.752 nan 8.280 nan 0.000 0.528 70 R N 0.858 121.340 120.500 -0.031 0.000 2.162 70 R HA -0.272 4.095 4.340 0.045 0.000 0.245 70 R C 1.754 178.007 176.300 -0.079 0.000 1.129 70 R CA 2.801 58.838 56.100 -0.105 0.000 0.940 70 R CB -0.353 29.927 30.300 -0.033 0.000 0.875 70 R HN 0.477 nan 8.270 nan 0.000 0.437 71 E N -0.667 119.519 120.200 -0.023 0.000 2.216 71 E HA -0.038 4.339 4.350 0.045 0.000 0.192 71 E C 1.989 178.592 176.600 0.005 0.000 0.988 71 E CA 0.961 57.357 56.400 -0.007 0.000 0.834 71 E CB 0.234 29.944 29.700 0.016 0.000 0.772 71 E HN 0.370 nan 8.360 nan 0.000 0.479 72 S N 0.057 115.770 115.700 0.021 0.000 2.406 72 S HA -0.133 4.364 4.470 0.045 0.000 0.228 72 S C 1.738 176.351 174.600 0.022 0.000 1.020 72 S CA 0.544 58.778 58.200 0.057 0.000 0.965 72 S CB -0.209 63.075 63.200 0.140 0.000 0.798 72 S HN 0.395 nan 8.310 nan 0.000 0.488 73 H N 1.352 120.261 119.070 -0.269 0.000 2.389 73 H HA 0.080 4.662 4.556 0.045 0.000 0.299 73 H C 2.189 177.504 175.328 -0.021 0.000 1.081 73 H CA 1.327 57.181 56.048 -0.322 0.000 1.345 73 H CB -0.129 29.152 29.762 -0.801 0.000 1.393 73 H HN 0.408 nan 8.280 nan 0.000 0.520 74 A N 0.918 123.709 122.820 -0.048 0.000 1.969 74 A HA -0.097 4.250 4.320 0.045 0.000 0.218 74 A C 2.410 179.968 177.584 -0.044 0.000 1.169 74 A CA 1.036 53.019 52.037 -0.091 0.000 0.635 74 A CB -0.560 18.371 19.000 -0.116 0.000 0.810 74 A HN 0.404 nan 8.150 nan 0.000 0.445 75 L N -1.983 119.234 121.223 -0.009 0.000 2.131 75 L HA -0.009 4.358 4.340 0.045 0.000 0.206 75 L C 2.206 179.070 176.870 -0.011 0.000 1.087 75 L CA 1.808 56.650 54.840 0.003 0.000 0.767 75 L CB -0.697 41.376 42.059 0.023 0.000 0.917 75 L HN 0.515 nan 8.230 nan 0.000 0.441 76 Y N -0.765 119.455 120.300 -0.134 0.000 2.163 76 Y HA -0.261 4.316 4.550 0.045 0.000 0.288 76 Y C 2.682 178.433 175.900 -0.249 0.000 1.136 76 Y CA 2.086 60.063 58.100 -0.204 0.000 1.147 76 Y CB -0.208 38.088 38.460 -0.273 0.000 0.987 76 Y HN 0.315 nan 8.280 nan 0.000 0.509 77 H N -0.710 118.295 119.070 -0.108 0.000 2.353 77 H HA -0.096 4.487 4.556 0.045 0.000 0.300 77 H C 2.338 177.583 175.328 -0.139 0.000 1.090 77 H CA 1.223 57.182 56.048 -0.148 0.000 1.327 77 H CB -0.549 29.124 29.762 -0.149 0.000 1.383 77 H HN 0.511 nan 8.280 nan 0.000 0.508 78 A N 0.744 123.565 122.820 0.002 0.000 1.940 78 A HA -0.166 4.182 4.320 0.045 0.000 0.219 78 A C 2.591 180.149 177.584 -0.044 0.000 1.176 78 A CA 2.055 54.095 52.037 0.004 0.000 0.631 78 A CB -0.854 18.159 19.000 0.022 0.000 0.814 78 A HN 0.378 nan 8.150 nan 0.000 0.446 79 T N 0.010 114.490 114.554 -0.124 0.000 2.746 79 T HA -0.133 4.244 4.350 0.045 0.000 0.267 79 T C 1.947 176.525 174.700 -0.204 0.000 1.039 79 T CA 1.607 63.602 62.100 -0.176 0.000 1.142 79 T CB -0.282 68.436 68.868 -0.250 0.000 0.866 79 T HN 0.404 nan 8.240 nan 0.000 0.444 80 M N 0.899 120.319 119.600 -0.299 0.000 2.159 80 M HA -0.077 4.430 4.480 0.045 0.000 0.263 80 M C 2.314 178.592 176.300 -0.036 0.000 1.063 80 M CA 1.456 56.600 55.300 -0.260 0.000 1.110 80 M CB -0.476 31.917 32.600 -0.345 0.000 1.374 80 M HN 0.364 nan 8.290 nan 0.000 0.411 81 E N 0.202 120.434 120.200 0.053 0.000 2.152 81 E HA -0.106 4.271 4.350 0.045 0.000 0.192 81 E C 2.042 178.722 176.600 0.134 0.000 0.983 81 E CA 1.132 57.634 56.400 0.170 0.000 0.818 81 E CB -0.039 29.724 29.700 0.106 0.000 0.758 81 E HN 0.479 nan 8.360 nan 0.000 0.467 82 A N 1.250 124.103 122.820 0.055 0.000 1.929 82 A HA -0.077 4.270 4.320 0.045 0.000 0.216 82 A C 2.159 179.767 177.584 0.039 0.000 1.176 82 A CA 0.676 52.745 52.037 0.054 0.000 0.628 82 A CB -0.468 18.548 19.000 0.028 0.000 0.816 82 A HN 0.121 nan 8.150 nan 0.000 0.444 83 L N -1.414 119.791 121.223 -0.030 0.000 2.275 83 L HA -0.173 4.195 4.340 0.045 0.000 0.215 83 L C 2.345 179.173 176.870 -0.070 0.000 1.119 83 L CA 1.074 55.866 54.840 -0.081 0.000 0.790 83 L CB -0.536 41.423 42.059 -0.166 0.000 0.919 83 L HN 0.509 nan 8.230 nan 0.000 0.443 84 H N -0.799 118.266 119.070 -0.009 0.000 2.353 84 H HA -0.119 4.464 4.556 0.045 0.000 0.300 84 H C 2.254 177.600 175.328 0.029 0.000 1.090 84 H CA 1.445 57.499 56.048 0.009 0.000 1.327 84 H CB -0.110 29.660 29.762 0.012 0.000 1.383 84 H HN 0.324 nan 8.280 nan 0.000 0.508 85 G N -0.367 108.535 108.800 0.170 0.000 2.408 85 G HA2 -0.201 3.786 3.960 0.045 0.000 0.217 85 G HA3 -0.201 3.786 3.960 0.045 0.000 0.217 85 G C 1.731 176.705 174.900 0.125 0.000 1.150 85 G CA 1.052 46.237 45.100 0.142 0.000 0.776 85 G HN 0.260 nan 8.290 nan 0.000 0.542 86 V N 1.467 121.431 119.914 0.084 0.000 2.379 86 V HA -0.132 4.015 4.120 0.045 0.000 0.245 86 V C 3.232 179.343 176.094 0.029 0.000 1.044 86 V CA 2.428 64.755 62.300 0.044 0.000 1.036 86 V CB -0.574 31.247 31.823 -0.005 0.000 0.664 86 V HN 0.642 nan 8.190 nan 0.000 0.453 87 T N -2.642 111.921 114.554 0.014 0.000 2.983 87 T HA 0.028 4.405 4.350 0.045 0.000 0.250 87 T C 0.902 175.625 174.700 0.038 0.000 1.037 87 T CA 0.097 62.198 62.100 0.001 0.000 1.142 87 T CB -0.130 68.711 68.868 -0.046 0.000 0.876 87 T HN 0.379 nan 8.240 nan 0.000 0.455 88 R N 1.471 122.013 120.500 0.070 0.000 2.994 88 R HA -0.054 4.313 4.340 0.045 0.000 0.267 88 R C 0.938 177.284 176.300 0.077 0.000 0.914 88 R CA 0.145 56.299 56.100 0.090 0.000 0.668 88 R CB -1.855 28.496 30.300 0.086 0.000 1.524 88 R HN 0.921 nan 8.270 nan 0.000 0.478 89 G N -0.348 108.511 108.800 0.098 0.000 2.981 89 G HA2 -0.200 3.787 3.960 0.045 0.000 0.199 89 G HA3 -0.200 3.787 3.960 0.045 0.000 0.199 89 G C -0.710 174.226 174.900 0.061 0.000 1.586 89 G CA -0.131 45.016 45.100 0.079 0.000 1.162 89 G HN 0.275 nan 8.290 nan 0.000 0.538 90 E N 0.687 120.903 120.200 0.028 0.000 2.185 90 E HA 0.458 4.836 4.350 0.045 0.000 0.261 90 E C -0.419 176.162 176.600 -0.031 0.000 0.879 90 E CA -0.669 55.734 56.400 0.004 0.000 0.756 90 E CB 1.581 31.286 29.700 0.008 0.000 1.152 90 E HN 0.418 nan 8.360 nan 0.000 0.416 91 M N 4.928 124.487 119.600 -0.068 0.000 3.596 91 M HA 0.171 4.678 4.480 0.045 0.000 0.212 91 M C -1.257 175.004 176.300 -0.065 0.000 1.519 91 M CA 0.388 55.623 55.300 -0.108 0.000 1.670 91 M CB -0.512 31.978 32.600 -0.183 0.000 1.113 91 M HN 0.306 nan 8.290 nan 0.000 0.565 92 L N 1.135 122.331 121.223 -0.045 0.000 2.434 92 L HA 0.469 4.837 4.340 0.045 0.000 0.260 92 L C -0.312 176.538 176.870 -0.033 0.000 0.983 92 L CA -0.713 54.109 54.840 -0.029 0.000 0.820 92 L CB 2.284 44.334 42.059 -0.015 0.000 1.361 92 L HN 0.447 nan 8.230 nan 0.000 0.410 93 L N 0.725 121.928 121.223 -0.033 0.000 3.405 93 L HA 0.366 4.734 4.340 0.045 0.000 0.176 93 L C 2.101 178.951 176.870 -0.033 0.000 1.340 93 L CA 0.715 55.530 54.840 -0.042 0.000 0.975 93 L CB -0.638 41.386 42.059 -0.059 0.000 1.509 93 L HN 0.804 nan 8.230 nan 0.000 0.646 94 G N 0.242 109.024 108.800 -0.029 0.000 2.432 94 G HA2 -0.249 3.738 3.960 0.045 0.000 0.219 94 G HA3 -0.249 3.738 3.960 0.045 0.000 0.219 94 G C 1.685 176.578 174.900 -0.011 0.000 1.135 94 G CA 1.193 46.280 45.100 -0.021 0.000 0.767 94 G HN 0.471 nan 8.290 nan 0.000 0.550 95 S N -0.155 115.542 115.700 -0.005 0.000 2.481 95 S HA 0.183 4.680 4.470 0.045 0.000 0.231 95 S C 1.705 176.303 174.600 -0.004 0.000 0.996 95 S CA 0.313 58.512 58.200 -0.001 0.000 0.942 95 S CB -0.071 63.132 63.200 0.005 0.000 0.768 95 S HN 0.240 nan 8.310 nan 0.000 0.520 96 L N 1.044 122.262 121.223 -0.008 0.000 2.965 96 L HA 0.449 4.816 4.340 0.045 0.000 0.254 96 L C 0.048 176.911 176.870 -0.012 0.000 1.220 96 L CA -0.386 54.449 54.840 -0.008 0.000 1.023 96 L CB 0.075 42.130 42.059 -0.007 0.000 1.355 96 L HN 0.230 nan 8.230 nan 0.000 0.545 97 L N 1.809 123.024 121.223 -0.015 0.000 3.601 97 L HA -0.251 4.116 4.340 0.045 0.000 0.469 97 L C 0.268 177.121 176.870 -0.027 0.000 1.294 97 L CA 1.040 55.869 54.840 -0.018 0.000 0.829 97 L CB -0.885 41.166 42.059 -0.013 0.000 1.628 97 L HN 0.625 nan 8.230 nan 0.000 0.868 98 R N -1.552 118.926 120.500 -0.036 0.000 2.799 98 R HA 0.914 5.281 4.340 0.045 0.000 0.270 98 R C -0.700 175.564 176.300 -0.059 0.000 1.010 98 R CA -0.397 55.672 56.100 -0.052 0.000 0.916 98 R CB 2.098 32.363 30.300 -0.058 0.000 1.228 98 R HN 0.078 nan 8.270 nan 0.000 0.469 99 T N 0.233 114.743 114.554 -0.074 0.000 2.883 99 T HA 0.548 4.925 4.350 0.045 0.000 0.301 99 T C -1.208 173.435 174.700 -0.095 0.000 1.158 99 T CA -0.564 61.490 62.100 -0.077 0.000 1.007 99 T CB 1.799 70.628 68.868 -0.066 0.000 1.186 99 T HN 0.636 nan 8.240 nan 0.000 0.499 100 V N 0.527 120.386 119.914 -0.093 0.000 2.715 100 V HA 0.994 5.141 4.120 0.045 0.000 0.310 100 V C 0.329 176.364 176.094 -0.099 0.000 1.054 100 V CA -0.657 61.580 62.300 -0.105 0.000 0.928 100 V CB 1.668 33.431 31.823 -0.100 0.000 1.007 100 V HN 1.118 nan 8.190 nan 0.000 0.437 101 G N 3.418 112.145 108.800 -0.121 0.000 4.160 101 G HA2 0.580 4.567 3.960 0.045 0.000 0.341 101 G HA3 0.580 4.567 3.960 0.045 0.000 0.341 101 G C -1.040 173.778 174.900 -0.137 0.000 1.510 101 G CA -0.268 44.764 45.100 -0.113 0.000 1.011 101 G HN 0.521 nan 8.290 nan 0.000 0.491 102 L N 0.776 121.948 121.223 -0.086 0.000 2.343 102 L HA 0.653 5.020 4.340 0.045 0.000 0.275 102 L C 0.463 177.334 176.870 0.003 0.000 1.056 102 L CA -0.724 54.078 54.840 -0.063 0.000 0.804 102 L CB 1.683 43.739 42.059 -0.004 0.000 1.203 102 L HN 0.398 nan 8.230 nan 0.000 0.440 103 R N 2.509 123.009 120.500 -0.001 0.000 2.534 103 R HA 0.633 5.000 4.340 0.045 0.000 0.301 103 R C -1.582 174.770 176.300 0.087 0.000 0.961 103 R CA -0.549 55.549 56.100 -0.003 0.000 0.871 103 R CB 1.203 31.491 30.300 -0.020 0.000 1.170 103 R HN 0.513 nan 8.270 nan 0.000 0.446 104 F N 1.285 121.232 119.950 -0.004 0.000 2.563 104 F HA 0.883 5.437 4.527 0.044 0.000 0.316 104 F C -1.266 174.538 175.800 0.007 0.000 1.076 104 F CA -1.130 56.872 58.000 0.003 0.000 0.921 104 F CB 1.885 40.880 39.000 -0.008 0.000 1.209 104 F HN 0.505 nan 8.300 nan 0.000 0.462 105 A N 2.116 125.053 122.820 0.195 0.000 2.371 105 A HA 0.788 5.135 4.320 0.045 0.000 0.311 105 A C -1.727 175.952 177.584 0.159 0.000 1.068 105 A CA -0.862 51.238 52.037 0.106 0.000 0.744 105 A CB 1.689 20.702 19.000 0.023 0.000 1.239 105 A HN 0.829 nan 8.150 nan 0.000 0.435 106 V N 3.451 123.450 119.914 0.142 0.000 2.349 106 V HA 0.373 4.520 4.120 0.045 0.000 0.284 106 V C -0.774 175.364 176.094 0.073 0.000 1.014 106 V CA -0.274 62.096 62.300 0.116 0.000 0.826 106 V CB 0.784 32.695 31.823 0.146 0.000 1.009 106 V HN 0.752 nan 8.190 nan 0.000 0.431 107 L N 4.955 126.196 121.223 0.031 0.000 2.322 107 L HA 0.696 5.063 4.340 0.045 0.000 0.279 107 L C 0.105 177.048 176.870 0.122 0.000 1.036 107 L CA 0.056 54.902 54.840 0.009 0.000 0.807 107 L CB 1.477 43.406 42.059 -0.216 0.000 1.226 107 L HN 0.603 nan 8.230 nan 0.000 0.433 108 R N 1.442 122.098 120.500 0.260 0.000 2.604 108 R HA 0.786 5.154 4.340 0.045 0.000 0.281 108 R C -0.952 175.663 176.300 0.525 0.000 1.020 108 R CA -0.246 56.056 56.100 0.336 0.000 0.899 108 R CB 2.045 32.475 30.300 0.217 0.000 1.205 108 R HN 0.797 nan 8.270 nan 0.000 0.450 109 G N 1.861 110.955 108.800 0.489 0.000 2.356 109 G HA2 -0.035 3.952 3.960 0.045 0.000 0.300 109 G HA3 -0.035 3.952 3.960 0.045 0.000 0.300 109 G C -1.954 173.141 174.900 0.324 0.000 1.331 109 G CA -0.957 44.310 45.100 0.279 0.000 0.905 109 G HN 0.493 nan 8.290 nan 0.000 0.587 110 N N 1.094 119.849 118.700 0.091 0.000 2.406 110 N HA 0.510 5.277 4.740 0.045 0.000 0.251 110 N C -1.330 174.232 175.510 0.087 0.000 1.069 110 N CA -2.132 51.044 53.050 0.209 0.000 0.947 110 N CB 1.818 40.398 38.487 0.156 0.000 1.111 110 N HN 0.178 nan 8.380 nan 0.000 0.497 111 P HA 0.106 nan 4.420 nan 0.000 0.261 111 P C -0.628 176.551 177.300 -0.201 0.000 1.268 111 P CA 0.336 63.433 63.100 -0.005 0.000 0.833 111 P CB 0.121 31.736 31.700 -0.141 0.000 1.231 112 Y N 0.066 120.372 120.300 0.011 0.000 2.458 112 Y HA 0.262 4.836 4.550 0.040 0.000 0.322 112 Y C 2.115 178.057 175.900 0.069 0.000 1.259 112 Y CA -0.561 57.552 58.100 0.020 0.000 1.302 112 Y CB 0.761 39.212 38.460 -0.016 0.000 1.314 112 Y HN -0.244 nan 8.280 nan 0.000 0.509 113 E N -0.025 120.333 120.200 0.263 0.000 2.047 113 E HA -0.101 4.276 4.350 0.045 0.000 0.191 113 E C 0.353 177.038 176.600 0.140 0.000 0.987 113 E CA 0.892 57.407 56.400 0.192 0.000 0.799 113 E CB -0.004 29.781 29.700 0.142 0.000 0.752 113 E HN 0.321 nan 8.360 nan 0.000 0.449 114 S N 0.107 115.889 115.700 0.137 0.000 2.488 114 S HA 0.122 4.619 4.470 0.045 0.000 0.278 114 S C 0.918 175.576 174.600 0.097 0.000 1.259 114 S CA 0.392 58.644 58.200 0.087 0.000 1.061 114 S CB 0.987 64.216 63.200 0.050 0.000 0.910 114 S HN 0.350 nan 8.310 nan 0.000 0.491 115 E N 3.600 123.840 120.200 0.068 0.000 2.472 115 E HA 0.068 4.445 4.350 0.045 0.000 0.200 115 E C 1.874 178.511 176.600 0.062 0.000 1.046 115 E CA 1.185 57.622 56.400 0.061 0.000 0.871 115 E CB -0.691 29.030 29.700 0.034 0.000 0.806 115 E HN 0.917 nan 8.360 nan 0.000 0.533 116 A N 0.708 123.559 122.820 0.051 0.000 2.066 116 A HA -0.061 4.286 4.320 0.045 0.000 0.218 116 A C 2.018 179.635 177.584 0.054 0.000 1.157 116 A CA 1.137 53.197 52.037 0.037 0.000 0.670 116 A CB 0.043 19.053 19.000 0.016 0.000 0.804 116 A HN 0.396 nan 8.150 nan 0.000 0.453 117 E N -0.331 119.926 120.200 0.096 0.000 2.208 117 E HA 0.150 4.527 4.350 0.045 0.000 0.193 117 E C 1.380 178.163 176.600 0.305 0.000 0.988 117 E CA 0.736 57.245 56.400 0.181 0.000 0.828 117 E CB -0.528 29.243 29.700 0.119 0.000 0.763 117 E HN 0.695 nan 8.360 nan 0.000 0.478 118 G N 1.820 110.764 108.800 0.239 0.000 2.750 118 G HA2 -0.230 3.757 3.960 0.045 0.000 0.228 118 G HA3 -0.230 3.757 3.960 0.045 0.000 0.228 118 G C -0.760 174.323 174.900 0.304 0.000 1.367 118 G CA -0.186 45.024 45.100 0.183 0.000 0.871 118 G HN 0.124 nan 8.290 nan 0.000 0.560 119 D N -0.065 120.441 120.400 0.178 0.000 2.425 119 D HA 0.464 5.131 4.640 0.045 0.000 0.247 119 D C 0.055 176.480 176.300 0.208 0.000 1.147 119 D CA 0.631 54.768 54.000 0.229 0.000 0.879 119 D CB 0.410 41.290 40.800 0.133 0.000 1.179 119 D HN 0.416 nan 8.370 nan 0.000 0.456 120 W N 1.505 122.930 121.300 0.208 0.000 2.762 120 W HA 0.599 5.286 4.660 0.046 0.000 0.355 120 W C -0.106 176.516 176.519 0.170 0.000 1.124 120 W CA -0.817 56.652 57.345 0.206 0.000 1.141 120 W CB 1.044 30.656 29.460 0.254 0.000 1.432 120 W HN 0.118 nan 8.180 nan 0.000 0.586 121 I N 1.775 122.557 120.570 0.352 0.000 2.569 121 I HA 0.725 4.922 4.170 0.045 0.000 0.296 121 I C -0.935 175.296 176.117 0.190 0.000 1.028 121 I CA -0.872 60.558 61.300 0.217 0.000 1.082 121 I CB 1.330 39.401 38.000 0.118 0.000 1.264 121 I HN 0.469 nan 8.210 nan 0.000 0.429 122 A N 7.061 129.955 122.820 0.123 0.000 2.332 122 A HA 0.683 5.030 4.320 0.045 0.000 0.300 122 A C -1.423 176.197 177.584 0.060 0.000 1.153 122 A CA -0.446 51.637 52.037 0.076 0.000 0.764 122 A CB 1.313 20.324 19.000 0.018 0.000 1.174 122 A HN 0.404 nan 8.150 nan 0.000 0.467 123 V N 2.803 122.753 119.914 0.061 0.000 2.328 123 V HA 0.445 4.592 4.120 0.045 0.000 0.278 123 V C 0.164 176.302 176.094 0.074 0.000 1.021 123 V CA -0.194 62.142 62.300 0.059 0.000 0.838 123 V CB 1.120 32.954 31.823 0.019 0.000 0.999 123 V HN 0.857 nan 8.190 nan 0.000 0.447 124 S N 6.224 121.986 115.700 0.104 0.000 2.472 124 S HA 0.788 5.285 4.470 0.045 0.000 0.303 124 S C -0.558 174.143 174.600 0.168 0.000 1.099 124 S CA -0.562 57.719 58.200 0.135 0.000 1.077 124 S CB 1.410 64.686 63.200 0.127 0.000 1.031 124 S HN 0.517 nan 8.310 nan 0.000 0.487 125 L N 3.471 124.796 121.223 0.169 0.000 2.381 125 L HA 0.579 4.946 4.340 0.045 0.000 0.274 125 L C -1.312 175.602 176.870 0.073 0.000 0.988 125 L CA -0.783 54.135 54.840 0.129 0.000 0.824 125 L CB 1.302 43.402 42.059 0.068 0.000 1.263 125 L HN 0.683 nan 8.230 nan 0.000 0.410 126 Y N 2.361 122.562 120.300 -0.165 0.000 2.492 126 Y HA 0.858 5.436 4.550 0.046 0.000 0.346 126 Y C 0.003 175.740 175.900 -0.271 0.000 0.997 126 Y CA -0.110 57.727 58.100 -0.438 0.000 1.025 126 Y CB 2.286 40.408 38.460 -0.564 0.000 1.263 126 Y HN 0.647 nan 8.280 nan 0.000 0.454 127 G N 1.848 109.947 108.800 -1.167 0.000 2.566 127 G HA2 0.386 4.374 3.960 0.045 0.000 0.138 127 G HA3 0.386 4.374 3.960 0.045 0.000 0.138 127 G C -1.198 173.310 174.900 -0.653 0.000 1.133 127 G CA -0.197 44.378 45.100 -0.875 0.000 1.037 127 G HN 1.031 nan 8.290 nan 0.000 0.491 128 T N -1.518 112.816 114.554 -0.368 0.000 2.893 128 T HA 0.757 5.134 4.350 0.045 0.000 0.291 128 T C -0.905 173.665 174.700 -0.216 0.000 1.028 128 T CA -0.505 61.438 62.100 -0.260 0.000 0.995 128 T CB 2.229 70.976 68.868 -0.201 0.000 1.051 128 T HN 1.057 nan 8.240 nan 0.000 0.470 129 I N 1.381 121.805 120.570 -0.243 0.000 2.498 129 I HA 0.743 4.940 4.170 0.045 0.000 0.290 129 I C 0.060 175.992 176.117 -0.309 0.000 1.032 129 I CA -0.042 61.114 61.300 -0.240 0.000 1.073 129 I CB 1.335 39.215 38.000 -0.201 0.000 1.251 129 I HN 1.172 nan 8.210 nan 0.000 0.426 130 G N 4.340 113.018 108.800 -0.203 0.000 2.341 130 G HA2 0.555 4.542 3.960 0.045 0.000 0.299 130 G HA3 0.555 4.542 3.960 0.045 0.000 0.299 130 G C -1.497 173.342 174.900 -0.102 0.000 1.274 130 G CA -0.207 44.791 45.100 -0.170 0.000 0.853 130 G HN 0.841 nan 8.290 nan 0.000 0.493 131 A N 0.241 123.016 122.820 -0.074 0.000 2.466 131 A HA 0.597 4.944 4.320 0.045 0.000 0.238 131 A C -0.718 176.836 177.584 -0.050 0.000 1.074 131 A CA -0.053 51.953 52.037 -0.050 0.000 0.774 131 A CB -0.007 18.972 19.000 -0.035 0.000 1.015 131 A HN 0.345 nan 8.150 nan 0.000 0.498 132 P HA -0.159 nan 4.420 nan 0.000 0.218 132 P C 0.242 177.521 177.300 -0.035 0.000 1.152 132 P CA 1.069 64.146 63.100 -0.038 0.000 0.857 132 P CB -0.217 31.466 31.700 -0.029 0.000 0.787 133 I N -1.427 119.124 120.570 -0.031 0.000 2.752 133 I HA -0.025 4.172 4.170 0.045 0.000 0.287 133 I C 2.093 178.191 176.117 -0.033 0.000 1.188 133 I CA 0.129 61.413 61.300 -0.027 0.000 1.427 133 I CB 0.480 38.467 38.000 -0.021 0.000 1.365 133 I HN -0.103 nan 8.210 nan 0.000 0.585 134 K N 5.104 125.486 120.400 -0.030 0.000 1.969 134 K HA -0.111 4.236 4.320 0.045 0.000 0.216 134 K C 1.876 178.455 176.600 -0.034 0.000 1.048 134 K CA 1.582 57.849 56.287 -0.034 0.000 0.948 134 K CB -1.644 30.839 32.500 -0.028 0.000 0.726 134 K HN 0.961 nan 8.250 nan 0.000 0.442 135 G N 0.054 108.839 108.800 -0.025 0.000 2.776 135 G HA2 0.248 4.235 3.960 0.045 0.000 0.209 135 G HA3 0.248 4.235 3.960 0.045 0.000 0.209 135 G C 0.550 175.440 174.900 -0.018 0.000 1.145 135 G CA 0.080 45.168 45.100 -0.019 0.000 0.791 135 G HN 0.382 nan 8.290 nan 0.000 0.530 136 L N 1.936 123.143 121.223 -0.026 0.000 2.449 136 L HA 0.394 4.762 4.340 0.045 0.000 0.255 136 L C -0.100 176.740 176.870 -0.050 0.000 1.167 136 L CA -0.306 54.519 54.840 -0.025 0.000 1.090 136 L CB -0.211 41.834 42.059 -0.023 0.000 1.385 136 L HN 0.398 nan 8.230 nan 0.000 0.411 137 E N 0.154 120.324 120.200 -0.050 0.000 2.388 137 E HA 0.355 4.732 4.350 0.045 0.000 0.282 137 E C -1.465 175.102 176.600 -0.054 0.000 1.026 137 E CA -0.981 55.350 56.400 -0.115 0.000 0.820 137 E CB 1.220 30.841 29.700 -0.131 0.000 1.226 137 E HN 0.388 nan 8.360 nan 0.000 0.432 138 H N -0.365 118.690 119.070 -0.025 0.000 2.693 138 H HA 0.544 5.127 4.556 0.045 0.000 0.348 138 H C -0.567 174.738 175.328 -0.038 0.000 1.222 138 H CA -1.033 55.005 56.048 -0.017 0.000 1.270 138 H CB 0.781 30.546 29.762 0.005 0.000 1.798 138 H HN 0.493 nan 8.280 nan 0.000 0.592 139 E N -0.179 120.126 120.200 0.176 0.000 2.418 139 E HA 0.245 4.622 4.350 0.045 0.000 0.261 139 E C -0.493 176.182 176.600 0.126 0.000 1.070 139 E CA 0.207 56.642 56.400 0.057 0.000 0.931 139 E CB 0.721 30.503 29.700 0.137 0.000 0.954 139 E HN 0.571 nan 8.360 nan 0.000 0.439 140 T N 1.916 116.429 114.554 -0.069 0.000 2.916 140 T HA 0.574 4.951 4.350 0.045 0.000 0.305 140 T C -1.637 173.031 174.700 -0.053 0.000 1.119 140 T CA -0.525 61.584 62.100 0.014 0.000 1.008 140 T CB 0.459 69.303 68.868 -0.040 0.000 1.129 140 T HN 0.332 nan 8.240 nan 0.000 0.480 141 F N 0.964 120.981 119.950 0.111 0.000 2.640 141 F HA 0.810 5.365 4.527 0.045 0.000 0.324 141 F C 0.546 176.399 175.800 0.088 0.000 1.077 141 F CA -0.327 57.756 58.000 0.139 0.000 0.965 141 F CB 2.814 41.900 39.000 0.143 0.000 1.351 141 F HN 0.856 nan 8.300 nan 0.000 0.487 142 G N 0.995 110.029 108.800 0.390 0.000 2.405 142 G HA2 0.505 4.492 3.960 0.045 0.000 0.312 142 G HA3 0.505 4.492 3.960 0.045 0.000 0.312 142 G C -2.644 172.367 174.900 0.185 0.000 1.579 142 G CA -0.555 44.675 45.100 0.217 0.000 0.933 142 G HN 0.539 nan 8.290 nan 0.000 0.628 143 V N 1.026 121.019 119.914 0.131 0.000 2.577 143 V HA 0.882 5.029 4.120 0.045 0.000 0.303 143 V C 0.527 176.666 176.094 0.074 0.000 1.042 143 V CA -0.110 62.247 62.300 0.095 0.000 0.872 143 V CB 1.925 33.789 31.823 0.067 0.000 0.998 143 V HN 1.264 nan 8.190 nan 0.000 0.423 144 G N 4.704 113.544 108.800 0.067 0.000 2.544 144 G HA2 0.792 4.779 3.960 0.045 0.000 0.313 144 G HA3 0.792 4.779 3.960 0.045 0.000 0.313 144 G C -1.176 173.774 174.900 0.084 0.000 1.316 144 G CA -0.454 44.687 45.100 0.068 0.000 0.944 144 G HN 0.585 nan 8.290 nan 0.000 0.489 145 I N 1.900 122.539 120.570 0.114 0.000 2.465 145 I HA 0.432 4.629 4.170 0.045 0.000 0.291 145 I C -0.362 175.906 176.117 0.251 0.000 1.014 145 I CA -0.714 60.695 61.300 0.182 0.000 1.093 145 I CB 2.330 40.432 38.000 0.170 0.000 1.267 145 I HN 0.479 nan 8.210 nan 0.000 0.431 146 N N 3.573 122.447 118.700 0.289 0.000 2.484 146 N HA 0.292 5.060 4.740 0.045 0.000 0.269 146 N C -1.260 174.270 175.510 0.034 0.000 1.237 146 N CA -0.728 52.413 53.050 0.152 0.000 0.838 146 N CB 1.705 40.159 38.487 -0.056 0.000 1.593 146 N HN 0.649 nan 8.380 nan 0.000 0.485 147 H N 1.979 120.801 119.070 -0.415 0.000 2.732 147 H HA 0.387 4.969 4.556 0.044 0.000 0.351 147 H C -0.558 174.540 175.328 -0.384 0.000 1.090 147 H CA -0.020 55.480 56.048 -0.914 0.000 1.431 147 H CB 1.357 30.384 29.762 -1.225 0.000 1.447 147 H HN 0.495 nan 8.280 nan 0.000 0.582 148 I N 0.000 120.416 120.570 -0.257 0.000 2.984 148 I HA 0.000 4.197 4.170 0.045 0.000 0.288 148 I CA 0.000 61.224 61.300 -0.126 0.000 1.566 148 I CB 0.000 37.975 38.000 -0.041 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494