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 3gpo_1_D DATA FIRST_RESID 2 DATA SEQUENCE PSYRVKRXDI AKNDEECVVN AANPRGLPGD GVCKAVYKKW PESFKNSATP DATA SEQUENCE VGTAKTVXCG TYPVIHAVGP NFSNYSESEG DRELAAAYRE VAKEVTRLGV DATA SEQUENCE NSVAIPLLST GVYSGGKDRL TQSLNHLFTA XDSTDADVVI YCRDKEWEKK DATA SEQUENCE ISEAIQXR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.150 177.300 -0.250 0.000 1.155 2 P CA 0.000 62.988 63.100 -0.187 0.000 0.800 2 P CB 0.000 31.554 31.700 -0.243 0.000 0.726 3 S N 0.535 116.060 115.700 -0.292 0.000 2.549 3 S HA 0.818 5.288 4.470 0.000 0.000 0.297 3 S C -1.291 173.084 174.600 -0.376 0.000 1.115 3 S CA -0.438 57.634 58.200 -0.214 0.000 1.059 3 S CB 0.439 63.583 63.200 -0.093 0.000 1.046 3 S HN 0.326 nan 8.310 nan 0.000 0.506 4 Y N 2.006 122.334 120.300 0.045 0.000 2.409 4 Y HA 0.654 5.204 4.550 0.000 0.000 0.343 4 Y C 0.526 176.457 175.900 0.052 0.000 0.973 4 Y CA -0.874 57.275 58.100 0.081 0.000 1.064 4 Y CB 1.841 40.398 38.460 0.162 0.000 1.207 4 Y HN 0.568 nan 8.280 nan 0.000 0.452 5 R N 1.022 121.638 120.500 0.192 0.000 2.774 5 R HA 0.788 5.128 4.340 0.000 0.000 0.272 5 R C -1.909 174.423 176.300 0.053 0.000 1.000 5 R CA -1.259 54.896 56.100 0.091 0.000 0.906 5 R CB 2.887 33.205 30.300 0.029 0.000 1.227 5 R HN 0.440 nan 8.270 nan 0.000 0.468 6 V N 1.586 121.501 119.914 0.000 0.000 2.656 6 V HA 0.562 4.682 4.120 0.000 0.000 0.307 6 V C -1.398 174.622 176.094 -0.124 0.000 1.051 6 V CA -0.609 61.658 62.300 -0.054 0.000 0.893 6 V CB 1.902 33.730 31.823 0.009 0.000 0.999 6 V HN 0.546 nan 8.190 nan 0.000 0.426 7 K N 5.779 126.020 120.400 -0.265 0.000 2.397 7 K HA 0.531 4.852 4.320 0.000 0.000 0.253 7 K C -0.588 175.941 176.600 -0.120 0.000 0.932 7 K CA -0.669 55.469 56.287 -0.248 0.000 0.795 7 K CB 2.838 35.052 32.500 -0.476 0.000 1.159 7 K HN 0.799 nan 8.250 nan 0.000 0.424 11 I N 2.804 123.364 120.570 -0.017 0.000 2.502 11 I HA -0.234 3.936 4.170 0.000 0.000 0.258 11 I C 1.882 177.924 176.117 -0.124 0.000 1.172 11 I CA 1.752 62.873 61.300 -0.299 0.000 1.430 11 I CB 0.212 38.141 38.000 -0.119 0.000 1.086 11 I HN 0.511 nan 8.210 nan 0.000 0.440 12 A N 0.040 122.856 122.820 -0.006 0.000 2.178 12 A HA -0.159 4.162 4.320 0.000 0.000 0.218 12 A C 1.926 179.439 177.584 -0.119 0.000 1.157 12 A CA 1.157 53.154 52.037 -0.066 0.000 0.689 12 A CB -0.304 18.574 19.000 -0.202 0.000 0.787 12 A HN 0.460 nan 8.150 nan 0.000 0.465 13 K N 0.474 120.832 120.400 -0.069 0.000 2.498 13 K HA 0.066 4.386 4.320 0.000 0.000 0.207 13 K C -0.173 176.435 176.600 0.014 0.000 1.033 13 K CA -0.087 56.180 56.287 -0.033 0.000 1.138 13 K CB -0.017 32.480 32.500 -0.005 0.000 0.860 13 K HN 0.733 nan 8.250 nan 0.000 0.490 14 N N 0.299 118.965 118.700 -0.056 0.000 2.381 14 N HA -0.100 4.640 4.740 0.000 0.000 0.241 14 N C 0.040 175.633 175.510 0.138 0.000 1.279 14 N CA 0.107 53.138 53.050 -0.032 0.000 0.896 14 N CB 0.626 38.938 38.487 -0.292 0.000 1.118 14 N HN -0.168 nan 8.380 nan 0.000 0.438 15 D N -0.653 119.878 120.400 0.219 0.000 2.525 15 D HA 0.189 4.830 4.640 0.000 0.000 0.229 15 D C -0.847 175.557 176.300 0.174 0.000 1.202 15 D CA -0.176 53.927 54.000 0.172 0.000 0.828 15 D CB 0.034 40.925 40.800 0.152 0.000 1.008 15 D HN 0.546 nan 8.370 nan 0.000 0.493 16 E N -0.663 119.658 120.200 0.202 0.000 2.281 16 E HA 0.338 4.688 4.350 0.000 0.000 0.257 16 E C 0.767 177.476 176.600 0.182 0.000 0.971 16 E CA -0.491 56.008 56.400 0.166 0.000 0.839 16 E CB 0.884 30.677 29.700 0.155 0.000 1.238 16 E HN -0.040 nan 8.360 nan 0.000 0.412 17 E N -0.476 119.767 120.200 0.070 0.000 2.435 17 E HA 0.069 4.419 4.350 0.000 0.000 0.195 17 E C 0.056 176.485 176.600 -0.285 0.000 1.029 17 E CA 0.313 56.716 56.400 0.005 0.000 0.865 17 E CB -0.035 29.648 29.700 -0.027 0.000 0.833 17 E HN 0.495 nan 8.360 nan 0.000 0.510 18 C N -3.247 115.839 119.300 -0.356 0.000 3.321 18 C HA 0.753 5.214 4.460 0.000 0.000 0.329 18 C C -0.771 173.974 174.990 -0.409 0.000 1.394 18 C CA -1.122 57.449 59.018 -0.744 0.000 1.291 18 C CB 1.236 28.660 27.740 -0.527 0.000 1.606 18 C HN -0.044 nan 8.230 nan 0.000 0.463 19 V N 0.964 120.581 119.914 -0.494 0.000 2.876 19 V HA 0.795 4.915 4.120 0.000 0.000 0.312 19 V C -0.864 175.057 176.094 -0.289 0.000 1.085 19 V CA -0.378 61.745 62.300 -0.296 0.000 0.945 19 V CB 2.200 33.807 31.823 -0.361 0.000 1.017 19 V HN 0.996 nan 8.190 nan 0.000 0.428 20 V N 5.529 125.347 119.914 -0.159 0.000 2.370 20 V HA 0.431 4.551 4.120 0.000 0.000 0.279 20 V C 0.075 176.100 176.094 -0.115 0.000 1.029 20 V CA -0.618 61.598 62.300 -0.140 0.000 0.870 20 V CB 1.458 33.251 31.823 -0.050 0.000 0.984 20 V HN 0.920 nan 8.190 nan 0.000 0.451 21 N N 3.781 122.372 118.700 -0.183 0.000 2.499 21 N HA 0.430 5.170 4.740 0.000 0.000 0.281 21 N C 0.013 175.503 175.510 -0.033 0.000 1.098 21 N CA -0.263 52.737 53.050 -0.083 0.000 0.979 21 N CB 1.654 40.050 38.487 -0.152 0.000 1.121 21 N HN 0.810 nan 8.380 nan 0.000 0.466 22 A N 2.648 125.471 122.820 0.006 0.000 2.805 22 A HA 0.593 4.913 4.320 0.000 0.000 0.301 22 A C 0.272 177.841 177.584 -0.025 0.000 1.557 22 A CA -0.412 51.611 52.037 -0.024 0.000 1.254 22 A CB -1.053 17.931 19.000 -0.026 0.000 1.114 22 A HN 0.790 nan 8.150 nan 0.000 0.553 23 A N 2.918 125.743 122.820 0.008 0.000 2.248 23 A HA 0.695 5.016 4.320 0.000 0.000 0.316 23 A C 0.229 177.838 177.584 0.042 0.000 1.101 23 A CA -0.403 51.676 52.037 0.071 0.000 0.875 23 A CB 0.429 19.511 19.000 0.136 0.000 1.207 23 A HN 1.004 nan 8.150 nan 0.000 0.504 24 N N -0.865 117.888 118.700 0.089 0.000 2.404 24 N HA 0.576 5.316 4.740 0.000 0.000 0.297 24 N C -2.337 173.246 175.510 0.121 0.000 1.163 24 N CA -1.652 51.490 53.050 0.152 0.000 0.864 24 N CB 1.561 40.143 38.487 0.159 0.000 1.247 24 N HN 0.173 nan 8.380 nan 0.000 0.510 25 P HA -0.082 nan 4.420 nan 0.000 0.226 25 P C 0.133 177.458 177.300 0.042 0.000 1.153 25 P CA 1.051 64.194 63.100 0.072 0.000 0.777 25 P CB 0.224 31.966 31.700 0.070 0.000 0.794 26 R N -1.007 119.522 120.500 0.049 0.000 2.317 26 R HA 0.298 4.638 4.340 0.000 0.000 0.208 26 R C 1.302 177.618 176.300 0.027 0.000 0.914 26 R CA 0.617 56.734 56.100 0.030 0.000 1.060 26 R CB -0.377 29.940 30.300 0.029 0.000 1.015 26 R HN 0.121 nan 8.270 nan 0.000 0.498 27 G N 1.960 110.780 108.800 0.034 0.000 2.160 27 G HA2 -0.274 3.686 3.960 0.000 0.000 0.251 27 G HA3 -0.274 3.686 3.960 0.000 0.000 0.251 27 G C 0.068 175.046 174.900 0.131 0.000 1.008 27 G CA -0.084 45.045 45.100 0.048 0.000 0.724 27 G HN 0.176 nan 8.290 nan 0.000 0.514 28 L N 0.621 121.889 121.223 0.075 0.000 2.397 28 L HA 0.384 4.724 4.340 0.000 0.000 0.271 28 L C -1.566 175.279 176.870 -0.041 0.000 1.148 28 L CA -2.073 52.764 54.840 -0.005 0.000 0.825 28 L CB 0.654 42.700 42.059 -0.022 0.000 1.117 28 L HN -0.093 nan 8.230 nan 0.000 0.456 29 P HA 0.141 nan 4.420 nan 0.000 0.268 29 P C -0.235 176.924 177.300 -0.235 0.000 1.205 29 P CA -0.015 62.775 63.100 -0.517 0.000 0.771 29 P CB 0.925 31.973 31.700 -1.088 0.000 0.858 30 G N 1.148 109.867 108.800 -0.134 0.000 3.086 30 G HA2 0.407 4.367 3.960 0.000 0.000 0.282 30 G HA3 0.407 4.367 3.960 0.000 0.000 0.282 30 G C -0.988 173.880 174.900 -0.052 0.000 1.343 30 G CA -0.409 44.648 45.100 -0.072 0.000 0.895 30 G HN 0.288 nan 8.290 nan 0.000 0.557 31 D N -1.226 119.151 120.400 -0.039 0.000 2.478 31 D HA 0.526 5.166 4.640 0.000 0.000 0.274 31 D C 1.373 177.662 176.300 -0.019 0.000 1.234 31 D CA 1.132 55.117 54.000 -0.026 0.000 1.069 31 D CB 0.277 41.063 40.800 -0.023 0.000 1.113 31 D HN 0.923 nan 8.370 nan 0.000 0.571 32 G N -1.135 107.657 108.800 -0.014 0.000 2.594 32 G HA2 -0.332 3.629 3.960 0.000 0.000 0.297 32 G HA3 -0.332 3.629 3.960 0.000 0.000 0.297 32 G C 1.235 176.147 174.900 0.021 0.000 1.273 32 G CA 0.415 45.510 45.100 -0.008 0.000 0.974 32 G HN 0.432 nan 8.290 nan 0.000 0.552 33 V N 0.172 120.105 119.914 0.032 0.000 2.332 33 V HA -0.248 3.872 4.120 0.000 0.000 0.248 33 V C 3.123 179.292 176.094 0.125 0.000 1.055 33 V CA 2.822 65.166 62.300 0.074 0.000 1.038 33 V CB -0.951 30.917 31.823 0.074 0.000 0.651 33 V HN 1.006 nan 8.190 nan 0.000 0.450 34 C N 0.031 119.403 119.300 0.120 0.000 2.411 34 C HA -0.188 4.272 4.460 0.000 0.000 0.279 34 C C 2.863 177.968 174.990 0.190 0.000 1.288 34 C CA 1.751 60.900 59.018 0.218 0.000 1.764 34 C CB -1.035 26.809 27.740 0.173 0.000 1.974 34 C HN 0.641 nan 8.230 nan 0.000 0.498 35 K N 0.532 120.988 120.400 0.092 0.000 2.002 35 K HA -0.119 4.201 4.320 0.000 0.000 0.209 35 K C 2.179 178.837 176.600 0.098 0.000 1.048 35 K CA 1.796 58.123 56.287 0.066 0.000 0.930 35 K CB -0.398 32.117 32.500 0.024 0.000 0.714 35 K HN 0.480 nan 8.250 nan 0.000 0.438 36 A N 0.600 123.472 122.820 0.087 0.000 1.898 36 A HA -0.086 4.234 4.320 0.000 0.000 0.216 36 A C 2.243 179.886 177.584 0.099 0.000 1.181 36 A CA 1.550 53.619 52.037 0.053 0.000 0.620 36 A CB -0.575 18.449 19.000 0.040 0.000 0.819 36 A HN 0.194 nan 8.150 nan 0.000 0.442 37 V N -1.507 118.576 119.914 0.282 0.000 2.343 37 V HA -0.261 3.859 4.120 0.000 0.000 0.247 37 V C 2.345 178.780 176.094 0.569 0.000 1.051 37 V CA 2.072 64.700 62.300 0.546 0.000 1.036 37 V CB -0.959 31.221 31.823 0.595 0.000 0.654 37 V HN 0.707 nan 8.190 nan 0.000 0.451 38 Y N 1.144 121.590 120.300 0.244 0.000 2.181 38 Y HA -0.219 4.331 4.550 -0.000 0.000 0.288 38 Y C 2.612 178.471 175.900 -0.068 0.000 1.146 38 Y CA 2.154 60.184 58.100 -0.117 0.000 1.164 38 Y CB -0.196 37.946 38.460 -0.531 0.000 0.982 38 Y HN 0.147 nan 8.280 nan 0.000 0.515 39 K N -0.072 120.274 120.400 -0.089 0.000 2.057 39 K HA -0.235 4.085 4.320 0.000 0.000 0.207 39 K C 2.135 178.561 176.600 -0.289 0.000 1.049 39 K CA 1.779 57.948 56.287 -0.196 0.000 0.931 39 K CB -0.090 32.344 32.500 -0.109 0.000 0.714 39 K HN 0.107 nan 8.250 nan 0.000 0.440 40 K N -0.288 119.894 120.400 -0.363 0.000 2.067 40 K HA -0.051 4.269 4.320 0.000 0.000 0.203 40 K C 0.177 176.352 176.600 -0.708 0.000 1.048 40 K CA 0.936 56.779 56.287 -0.740 0.000 0.954 40 K CB 0.272 31.946 32.500 -1.376 0.000 0.737 40 K HN 0.201 nan 8.250 nan 0.000 0.444 41 W N 1.880 123.194 121.300 0.023 0.000 1.689 41 W HA 0.290 4.950 4.660 0.001 0.000 0.294 41 W C -2.056 174.555 176.519 0.153 0.000 0.824 41 W CA -1.773 55.620 57.345 0.079 0.000 2.398 41 W CB 0.753 30.291 29.460 0.130 0.000 2.375 41 W HN 0.061 nan 8.180 nan 0.000 0.478 42 P HA -0.188 nan 4.420 nan 0.000 0.218 42 P C 0.944 178.390 177.300 0.243 0.000 1.149 42 P CA 1.797 64.857 63.100 -0.067 0.000 0.817 42 P CB 0.456 31.893 31.700 -0.438 0.000 0.785 43 E N 0.545 120.867 120.200 0.203 0.000 2.209 43 E HA -0.130 4.220 4.350 0.000 0.000 0.196 43 E C 2.091 178.841 176.600 0.249 0.000 0.993 43 E CA 1.609 58.127 56.400 0.197 0.000 0.819 43 E CB -0.818 28.968 29.700 0.143 0.000 0.745 43 E HN 0.379 nan 8.360 nan 0.000 0.477 44 S N -0.447 115.452 115.700 0.330 0.000 2.603 44 S HA -0.050 4.420 4.470 0.000 0.000 0.229 44 S C 1.198 175.891 174.600 0.155 0.000 0.972 44 S CA 0.279 58.625 58.200 0.243 0.000 0.935 44 S CB -0.336 62.985 63.200 0.202 0.000 0.769 44 S HN 0.199 nan 8.310 nan 0.000 0.536 45 F N 1.420 121.490 119.950 0.201 0.000 2.765 45 F HA 0.391 4.919 4.527 0.001 0.000 0.302 45 F C 1.151 176.974 175.800 0.039 0.000 1.111 45 F CA -0.457 57.603 58.000 0.100 0.000 1.359 45 F CB 0.161 39.306 39.000 0.242 0.000 1.097 45 F HN 0.072 nan 8.300 nan 0.000 0.577 46 K N 2.032 122.536 120.400 0.173 0.000 2.361 46 K HA -0.062 4.258 4.320 0.000 0.000 0.283 46 K C 0.192 176.808 176.600 0.027 0.000 1.078 46 K CA 0.235 56.581 56.287 0.097 0.000 1.041 46 K CB -0.201 32.350 32.500 0.085 0.000 0.932 46 K HN 0.178 nan 8.250 nan 0.000 0.462 47 N N 2.300 121.011 118.700 0.018 0.000 2.727 47 N HA -0.184 4.556 4.740 0.000 0.000 0.249 47 N C 0.227 175.691 175.510 -0.076 0.000 1.048 47 N CA 1.268 54.308 53.050 -0.017 0.000 0.714 47 N CB -1.267 37.216 38.487 -0.007 0.000 0.959 47 N HN 0.724 nan 8.380 nan 0.000 0.544 48 S N -1.854 113.752 115.700 -0.156 0.000 2.562 48 S HA 0.282 4.753 4.470 0.000 0.000 0.221 48 S C 1.019 175.471 174.600 -0.246 0.000 0.975 48 S CA 0.181 58.164 58.200 -0.361 0.000 0.918 48 S CB 0.370 63.006 63.200 -0.941 0.000 0.772 48 S HN 0.581 nan 8.310 nan 0.000 0.531 49 A N 1.259 124.010 122.820 -0.115 0.000 2.540 49 A HA 0.510 4.830 4.320 0.000 0.000 0.239 49 A C 0.358 177.913 177.584 -0.047 0.000 1.061 49 A CA 0.340 52.342 52.037 -0.058 0.000 0.758 49 A CB -0.057 18.930 19.000 -0.022 0.000 0.991 49 A HN 0.398 nan 8.150 nan 0.000 0.502 50 T N 3.102 117.641 114.554 -0.026 0.000 2.942 50 T HA 0.593 4.943 4.350 0.000 0.000 0.327 50 T C -3.095 171.605 174.700 0.000 0.000 1.360 50 T CA -0.929 61.161 62.100 -0.016 0.000 1.055 50 T CB 1.503 70.359 68.868 -0.021 0.000 1.261 50 T HN 0.383 nan 8.240 nan 0.000 0.485 51 P HA 0.314 nan 4.420 nan 0.000 0.274 51 P C -0.481 176.823 177.300 0.007 0.000 1.246 51 P CA -0.488 62.617 63.100 0.009 0.000 0.795 51 P CB 0.369 32.071 31.700 0.005 0.000 1.006 52 V N 1.329 121.255 119.914 0.018 0.000 2.814 52 V HA 0.168 4.288 4.120 0.000 0.000 0.307 52 V C 1.683 177.743 176.094 -0.058 0.000 1.089 52 V CA 2.013 64.306 62.300 -0.012 0.000 1.212 52 V CB -0.697 31.139 31.823 0.021 0.000 0.912 52 V HN 1.037 nan 8.190 nan 0.000 0.497 53 G N 3.218 111.957 108.800 -0.103 0.000 2.148 53 G HA2 -0.211 3.749 3.960 0.000 0.000 0.254 53 G HA3 -0.211 3.749 3.960 0.000 0.000 0.254 53 G C 0.234 175.092 174.900 -0.071 0.000 0.981 53 G CA 0.568 45.600 45.100 -0.113 0.000 0.670 53 G HN 1.372 nan 8.290 nan 0.000 0.528 54 T N -3.015 111.507 114.554 -0.053 0.000 2.888 54 T HA 0.951 5.302 4.350 0.000 0.000 0.288 54 T C -0.308 174.370 174.700 -0.037 0.000 1.063 54 T CA 0.249 62.327 62.100 -0.037 0.000 1.010 54 T CB 2.443 71.297 68.868 -0.023 0.000 1.214 54 T HN 1.856 nan 8.240 nan 0.000 0.533 55 A N 0.885 123.688 122.820 -0.029 0.000 2.414 55 A HA 0.819 5.139 4.320 0.000 0.000 0.306 55 A C -0.803 176.771 177.584 -0.017 0.000 1.054 55 A CA -0.932 51.089 52.037 -0.026 0.000 0.724 55 A CB 1.637 20.614 19.000 -0.039 0.000 1.267 55 A HN 1.003 nan 8.150 nan 0.000 0.418 56 K N 1.352 121.752 120.400 -0.000 0.000 2.507 56 K HA 0.535 4.855 4.320 0.000 0.000 0.251 56 K C -1.222 175.393 176.600 0.024 0.000 0.943 56 K CA -0.230 56.058 56.287 0.001 0.000 0.794 56 K CB 1.731 34.225 32.500 -0.010 0.000 1.188 56 K HN 0.641 nan 8.250 nan 0.000 0.428 57 T N 3.086 117.632 114.554 -0.015 0.000 2.771 57 T HA 0.374 4.724 4.350 0.000 0.000 0.291 57 T C -0.317 174.375 174.700 -0.015 0.000 0.954 57 T CA -0.483 61.590 62.100 -0.044 0.000 1.045 57 T CB 1.071 69.889 68.868 -0.083 0.000 0.917 57 T HN 0.294 nan 8.240 nan 0.000 0.484 61 G N 5.362 114.235 108.800 0.122 0.000 2.574 61 G HA2 -0.286 3.674 3.960 0.000 0.000 0.301 61 G HA3 -0.286 3.674 3.960 0.000 0.000 0.301 61 G C 0.966 175.916 174.900 0.082 0.000 1.166 61 G CA 1.195 46.354 45.100 0.099 0.000 0.971 61 G HN 2.163 nan 8.290 nan 0.000 0.542 62 T N -2.631 111.980 114.554 0.095 0.000 3.092 62 T HA 0.461 4.811 4.350 0.000 0.000 0.258 62 T C 0.443 175.180 174.700 0.062 0.000 1.031 62 T CA 0.812 62.949 62.100 0.062 0.000 0.925 62 T CB 0.229 69.125 68.868 0.048 0.000 1.036 62 T HN 0.872 nan 8.240 nan 0.000 0.544 63 Y N 3.647 123.924 120.300 -0.039 0.000 2.425 63 Y HA 0.468 5.018 4.550 0.000 0.000 0.347 63 Y C -2.767 173.010 175.900 -0.205 0.000 0.976 63 Y CA -2.963 55.071 58.100 -0.110 0.000 1.190 63 Y CB 1.036 39.443 38.460 -0.088 0.000 1.136 63 Y HN 0.069 nan 8.280 nan 0.000 0.517 64 P HA 0.126 nan 4.420 nan 0.000 0.276 64 P C -1.259 175.664 177.300 -0.627 0.000 1.235 64 P CA -0.039 62.781 63.100 -0.467 0.000 0.772 64 P CB 1.074 32.537 31.700 -0.395 0.000 0.871 65 V N 5.749 125.389 119.914 -0.457 0.000 2.357 65 V HA 0.316 4.436 4.120 0.000 0.000 0.284 65 V C 0.348 176.149 176.094 -0.487 0.000 1.018 65 V CA -0.440 61.529 62.300 -0.552 0.000 0.841 65 V CB 1.117 32.603 31.823 -0.562 0.000 0.991 65 V HN 0.414 nan 8.190 nan 0.000 0.437 66 I N 5.183 125.494 120.570 -0.432 0.000 2.287 66 I HA 0.287 4.457 4.170 0.000 0.000 0.290 66 I C 0.237 176.169 176.117 -0.308 0.000 1.069 66 I CA -0.328 60.802 61.300 -0.283 0.000 1.237 66 I CB 0.131 38.016 38.000 -0.193 0.000 1.418 66 I HN 0.567 nan 8.210 nan 0.000 0.481 67 H N 6.204 125.174 119.070 -0.166 0.000 3.015 67 H HA 0.390 4.947 4.556 0.000 0.000 0.268 67 H C 0.040 175.302 175.328 -0.109 0.000 1.113 67 H CA -0.321 55.635 56.048 -0.152 0.000 1.479 67 H CB 0.862 30.509 29.762 -0.191 0.000 1.493 67 H HN 0.644 nan 8.280 nan 0.000 0.486 68 A N 4.387 127.192 122.820 -0.024 0.000 2.271 68 A HA 0.404 4.724 4.320 0.000 0.000 0.317 68 A C -0.046 177.511 177.584 -0.044 0.000 1.245 68 A CA -0.694 51.305 52.037 -0.063 0.000 0.857 68 A CB 0.774 19.694 19.000 -0.133 0.000 1.175 68 A HN 0.475 nan 8.150 nan 0.000 0.512 69 V N 3.586 123.483 119.914 -0.029 0.000 2.304 69 V HA 0.481 4.601 4.120 0.000 0.000 0.269 69 V C 1.109 177.198 176.094 -0.010 0.000 1.036 69 V CA -0.109 62.206 62.300 0.024 0.000 0.840 69 V CB 0.760 32.616 31.823 0.055 0.000 1.036 69 V HN 1.055 nan 8.190 nan 0.000 0.466 70 G N 6.413 115.228 108.800 0.025 0.000 2.572 70 G HA2 0.475 4.435 3.960 0.000 0.000 0.261 70 G HA3 0.475 4.435 3.960 0.000 0.000 0.261 70 G C -2.450 172.445 174.900 -0.008 0.000 1.197 70 G CA -1.035 44.059 45.100 -0.011 0.000 0.870 70 G HN 0.530 nan 8.290 nan 0.000 0.548 71 P HA 0.054 nan 4.420 nan 0.000 0.275 71 P C -0.605 176.409 177.300 -0.476 0.000 1.228 71 P CA -0.639 62.110 63.100 -0.584 0.000 0.786 71 P CB 1.028 31.991 31.700 -1.228 0.000 0.927 72 N N 1.958 120.303 118.700 -0.592 0.000 2.402 72 N HA 0.074 4.814 4.740 0.000 0.000 0.252 72 N C 0.405 175.808 175.510 -0.178 0.000 1.118 72 N CA -0.214 52.464 53.050 -0.620 0.000 0.945 72 N CB -0.635 37.287 38.487 -0.943 0.000 1.147 72 N HN 0.189 nan 8.380 nan 0.000 0.495 73 F N 1.382 121.351 119.950 0.031 0.000 2.641 73 F HA -0.065 4.462 4.527 0.000 0.000 0.298 73 F C 2.227 178.064 175.800 0.062 0.000 1.146 73 F CA 0.452 58.502 58.000 0.083 0.000 1.464 73 F CB 0.083 39.135 39.000 0.087 0.000 1.101 73 F HN 0.475 nan 8.300 nan 0.000 0.585 74 S N -0.112 115.680 115.700 0.153 0.000 2.402 74 S HA -0.134 4.336 4.470 0.000 0.000 0.229 74 S C 1.749 176.363 174.600 0.023 0.000 1.021 74 S CA 1.163 59.414 58.200 0.085 0.000 0.974 74 S CB -0.161 63.071 63.200 0.054 0.000 0.800 74 S HN 0.403 nan 8.310 nan 0.000 0.484 75 N N -0.378 118.302 118.700 -0.034 0.000 2.402 75 N HA 0.146 4.887 4.740 0.000 0.000 0.174 75 N C -0.256 175.118 175.510 -0.227 0.000 1.027 75 N CA 0.472 53.433 53.050 -0.150 0.000 0.891 75 N CB -0.012 38.329 38.487 -0.244 0.000 1.016 75 N HN 0.359 nan 8.380 nan 0.000 0.439 76 Y N 1.152 121.373 120.300 -0.132 0.000 2.352 76 Y HA 0.244 4.794 4.550 0.000 0.000 0.326 76 Y C 1.153 177.051 175.900 -0.004 0.000 1.166 76 Y CA -1.121 56.904 58.100 -0.125 0.000 1.182 76 Y CB 0.964 39.248 38.460 -0.293 0.000 1.216 76 Y HN -0.114 nan 8.280 nan 0.000 0.474 77 S N 1.153 116.959 115.700 0.176 0.000 2.589 77 S HA 0.021 4.491 4.470 0.000 0.000 0.265 77 S C 0.956 175.719 174.600 0.272 0.000 1.342 77 S CA -0.668 57.639 58.200 0.178 0.000 1.005 77 S CB 0.832 64.103 63.200 0.118 0.000 0.909 77 S HN 0.719 nan 8.310 nan 0.000 0.555 78 E N 1.134 121.486 120.200 0.254 0.000 2.085 78 E HA -0.138 4.212 4.350 0.000 0.000 0.194 78 E C 2.258 179.011 176.600 0.255 0.000 0.994 78 E CA 1.560 58.133 56.400 0.288 0.000 0.801 78 E CB -0.852 28.936 29.700 0.148 0.000 0.743 78 E HN 0.732 nan 8.360 nan 0.000 0.453 79 S N 0.551 116.351 115.700 0.166 0.000 2.343 79 S HA -0.161 4.310 4.470 0.000 0.000 0.219 79 S C 1.773 176.443 174.600 0.117 0.000 1.033 79 S CA 1.154 59.429 58.200 0.126 0.000 1.014 79 S CB 0.025 63.279 63.200 0.090 0.000 0.915 79 S HN 0.131 nan 8.310 nan 0.000 0.435 80 E N 0.499 120.773 120.200 0.123 0.000 2.106 80 E HA -0.014 4.336 4.350 0.000 0.000 0.192 80 E C 2.268 178.851 176.600 -0.028 0.000 0.984 80 E CA 1.013 57.473 56.400 0.101 0.000 0.806 80 E CB -1.023 28.798 29.700 0.202 0.000 0.750 80 E HN 0.653 nan 8.360 nan 0.000 0.458 81 G N 1.377 110.156 108.800 -0.035 0.000 2.418 81 G HA2 -0.307 3.653 3.960 0.000 0.000 0.217 81 G HA3 -0.307 3.653 3.960 0.000 0.000 0.217 81 G C 1.392 176.210 174.900 -0.136 0.000 1.158 81 G CA 1.046 45.880 45.100 -0.444 0.000 0.771 81 G HN 0.249 nan 8.290 nan 0.000 0.545 82 D N 0.068 120.592 120.400 0.206 0.000 2.123 82 D HA -0.123 4.517 4.640 0.000 0.000 0.196 82 D C 2.492 178.774 176.300 -0.030 0.000 0.992 82 D CA 0.950 55.078 54.000 0.212 0.000 0.833 82 D CB -0.054 40.893 40.800 0.245 0.000 0.954 82 D HN 0.157 nan 8.370 nan 0.000 0.455 83 R N 0.493 120.966 120.500 -0.045 0.000 2.081 83 R HA -0.060 4.280 4.340 0.000 0.000 0.235 83 R C 1.965 178.167 176.300 -0.163 0.000 1.131 83 R CA 1.356 57.405 56.100 -0.085 0.000 0.960 83 R CB -0.336 29.942 30.300 -0.036 0.000 0.856 83 R HN 0.157 nan 8.270 nan 0.000 0.436 84 E N 0.141 120.197 120.200 -0.239 0.000 2.106 84 E HA -0.155 4.195 4.350 0.000 0.000 0.192 84 E C 1.851 178.293 176.600 -0.264 0.000 0.984 84 E CA 0.765 56.986 56.400 -0.299 0.000 0.806 84 E CB -0.359 29.010 29.700 -0.550 0.000 0.750 84 E HN 0.213 nan 8.360 nan 0.000 0.458 85 L N 1.182 122.253 121.223 -0.253 0.000 2.027 85 L HA -0.062 4.278 4.340 0.000 0.000 0.206 85 L C 2.236 179.008 176.870 -0.163 0.000 1.074 85 L CA 2.009 56.759 54.840 -0.149 0.000 0.745 85 L CB -1.038 41.056 42.059 0.057 0.000 0.898 85 L HN 0.036 nan 8.230 nan 0.000 0.433 86 A N -0.422 122.123 122.820 -0.458 0.000 1.892 86 A HA -0.216 4.105 4.320 0.000 0.000 0.218 86 A C 2.457 180.003 177.584 -0.063 0.000 1.188 86 A CA 2.333 54.161 52.037 -0.349 0.000 0.631 86 A CB -1.274 17.513 19.000 -0.356 0.000 0.822 86 A HN 0.587 nan 8.150 nan 0.000 0.447 87 A N -0.354 122.408 122.820 -0.096 0.000 1.902 87 A HA 0.166 4.486 4.320 0.000 0.000 0.217 87 A C 2.537 180.097 177.584 -0.040 0.000 1.181 87 A CA 2.193 54.199 52.037 -0.053 0.000 0.623 87 A CB -1.091 17.864 19.000 -0.075 0.000 0.818 87 A HN 1.133 nan 8.150 nan 0.000 0.443 88 A N -1.280 121.486 122.820 -0.090 0.000 1.883 88 A HA -0.148 4.172 4.320 0.000 0.000 0.217 88 A C 2.120 179.645 177.584 -0.099 0.000 1.186 88 A CA 1.646 53.605 52.037 -0.131 0.000 0.624 88 A CB -0.923 17.942 19.000 -0.225 0.000 0.822 88 A HN 0.626 nan 8.150 nan 0.000 0.444 89 Y N -0.551 119.739 120.300 -0.016 0.000 2.224 89 Y HA -0.170 4.380 4.550 0.000 0.000 0.289 89 Y C 2.777 178.687 175.900 0.017 0.000 1.146 89 Y CA 1.569 59.678 58.100 0.015 0.000 1.182 89 Y CB -0.124 38.362 38.460 0.044 0.000 0.983 89 Y HN 0.204 nan 8.280 nan 0.000 0.524 90 R N 0.055 120.652 120.500 0.161 0.000 2.096 90 R HA -0.152 4.188 4.340 0.000 0.000 0.235 90 R C 1.923 178.258 176.300 0.060 0.000 1.127 90 R CA 1.352 57.510 56.100 0.098 0.000 0.968 90 R CB -0.152 30.186 30.300 0.063 0.000 0.861 90 R HN 0.370 nan 8.270 nan 0.000 0.440 91 E N 0.290 120.510 120.200 0.033 0.000 2.106 91 E HA -0.109 4.241 4.350 0.000 0.000 0.192 91 E C 2.172 178.777 176.600 0.007 0.000 0.984 91 E CA 0.786 57.191 56.400 0.008 0.000 0.806 91 E CB -0.186 29.506 29.700 -0.013 0.000 0.750 91 E HN 0.116 nan 8.360 nan 0.000 0.458 92 V N 1.908 121.833 119.914 0.019 0.000 2.255 92 V HA -0.288 3.832 4.120 0.000 0.000 0.247 92 V C 2.504 178.619 176.094 0.035 0.000 1.051 92 V CA 2.001 64.314 62.300 0.021 0.000 1.018 92 V CB -0.963 30.894 31.823 0.056 0.000 0.641 92 V HN 0.260 nan 8.190 nan 0.000 0.445 93 A N -0.395 122.467 122.820 0.070 0.000 1.908 93 A HA -0.277 4.043 4.320 0.000 0.000 0.218 93 A C 2.283 179.882 177.584 0.026 0.000 1.181 93 A CA 2.195 54.266 52.037 0.058 0.000 0.627 93 A CB -0.483 18.565 19.000 0.080 0.000 0.818 93 A HN 0.573 nan 8.150 nan 0.000 0.445 94 K N -0.629 119.783 120.400 0.021 0.000 2.057 94 K HA -0.133 4.187 4.320 0.000 0.000 0.207 94 K C 2.036 178.631 176.600 -0.009 0.000 1.049 94 K CA 1.369 57.660 56.287 0.006 0.000 0.931 94 K CB -0.124 32.379 32.500 0.005 0.000 0.714 94 K HN 0.394 nan 8.250 nan 0.000 0.440 95 E N 0.613 120.803 120.200 -0.016 0.000 2.047 95 E HA -0.137 4.213 4.350 0.000 0.000 0.191 95 E C 2.198 178.770 176.600 -0.046 0.000 0.987 95 E CA 0.856 57.235 56.400 -0.036 0.000 0.799 95 E CB -0.309 29.363 29.700 -0.048 0.000 0.752 95 E HN 0.036 nan 8.360 nan 0.000 0.449 96 V N 1.399 121.289 119.914 -0.039 0.000 2.324 96 V HA -0.287 3.833 4.120 0.000 0.000 0.250 96 V C 2.384 178.456 176.094 -0.037 0.000 1.060 96 V CA 2.266 64.539 62.300 -0.044 0.000 1.042 96 V CB -0.860 30.947 31.823 -0.026 0.000 0.650 96 V HN 0.298 nan 8.190 nan 0.000 0.450 97 T N -0.792 113.749 114.554 -0.022 0.000 2.737 97 T HA -0.209 4.141 4.350 0.000 0.000 0.265 97 T C 2.056 176.742 174.700 -0.024 0.000 1.038 97 T CA 1.631 63.719 62.100 -0.019 0.000 1.144 97 T CB -0.274 68.590 68.868 -0.008 0.000 0.866 97 T HN 0.368 nan 8.240 nan 0.000 0.434 98 R N 0.496 120.981 120.500 -0.025 0.000 2.105 98 R HA -0.023 4.317 4.340 0.000 0.000 0.239 98 R C 2.242 178.520 176.300 -0.036 0.000 1.135 98 R CA 1.184 57.268 56.100 -0.028 0.000 0.967 98 R CB -0.385 29.899 30.300 -0.028 0.000 0.861 98 R HN 0.376 nan 8.270 nan 0.000 0.442 99 L N -0.886 120.308 121.223 -0.049 0.000 2.291 99 L HA 0.072 4.412 4.340 0.000 0.000 0.214 99 L C 1.389 178.227 176.870 -0.053 0.000 1.120 99 L CA 0.786 55.589 54.840 -0.062 0.000 0.799 99 L CB -0.088 41.916 42.059 -0.091 0.000 0.925 99 L HN 0.589 nan 8.230 nan 0.000 0.446 100 G N 0.630 109.404 108.800 -0.044 0.000 2.160 100 G HA2 -0.258 3.702 3.960 0.000 0.000 0.251 100 G HA3 -0.258 3.702 3.960 0.000 0.000 0.251 100 G C 0.385 175.261 174.900 -0.040 0.000 1.008 100 G CA 0.275 45.354 45.100 -0.036 0.000 0.724 100 G HN 0.279 nan 8.290 nan 0.000 0.514 101 V N -2.486 117.396 119.914 -0.053 0.000 2.924 101 V HA 0.456 4.576 4.120 0.000 0.000 0.305 101 V C 1.295 177.364 176.094 -0.042 0.000 1.073 101 V CA 0.151 62.416 62.300 -0.057 0.000 1.098 101 V CB 1.173 32.942 31.823 -0.089 0.000 1.000 101 V HN 0.137 nan 8.190 nan 0.000 0.484 102 N N 1.390 120.071 118.700 -0.032 0.000 2.424 102 N HA 0.062 4.802 4.740 0.000 0.000 0.178 102 N C 0.520 176.016 175.510 -0.023 0.000 1.060 102 N CA 1.001 54.037 53.050 -0.023 0.000 0.901 102 N CB 0.398 38.878 38.487 -0.012 0.000 0.979 102 N HN 1.012 nan 8.380 nan 0.000 0.451 103 S N -1.233 114.453 115.700 -0.022 0.000 2.596 103 S HA 0.598 5.068 4.470 0.000 0.000 0.270 103 S C -1.124 173.468 174.600 -0.014 0.000 1.155 103 S CA -0.813 57.382 58.200 -0.009 0.000 0.827 103 S CB 2.577 65.790 63.200 0.022 0.000 1.130 103 S HN -0.146 nan 8.310 nan 0.000 0.467 104 V N 0.235 120.157 119.914 0.014 0.000 2.817 104 V HA 0.793 4.913 4.120 0.000 0.000 0.303 104 V C -0.787 175.363 176.094 0.094 0.000 1.151 104 V CA -0.070 62.236 62.300 0.011 0.000 0.929 104 V CB 1.506 33.321 31.823 -0.013 0.000 1.030 104 V HN 1.771 nan 8.190 nan 0.000 0.427 105 A N 7.231 130.113 122.820 0.102 0.000 2.274 105 A HA 0.875 5.196 4.320 0.000 0.000 0.309 105 A C -0.671 177.003 177.584 0.150 0.000 1.226 105 A CA -0.402 51.762 52.037 0.212 0.000 0.853 105 A CB 0.673 19.719 19.000 0.077 0.000 1.146 105 A HN 1.281 nan 8.150 nan 0.000 0.518 106 I N 4.674 125.401 120.570 0.261 0.000 2.619 106 I HA 0.580 4.750 4.170 0.000 0.000 0.292 106 I C -2.625 173.643 176.117 0.252 0.000 1.100 106 I CA -2.395 59.028 61.300 0.205 0.000 1.043 106 I CB 3.240 41.363 38.000 0.205 0.000 1.239 106 I HN 0.515 nan 8.210 nan 0.000 0.420 107 P HA 0.351 nan 4.420 nan 0.000 0.289 107 P C -1.325 176.111 177.300 0.227 0.000 1.300 107 P CA -0.696 62.530 63.100 0.210 0.000 0.828 107 P CB 1.358 33.150 31.700 0.154 0.000 1.235 108 L N 0.957 122.321 121.223 0.234 0.000 2.282 108 L HA 0.287 4.627 4.340 0.000 0.000 0.287 108 L C 0.542 177.561 176.870 0.248 0.000 1.075 108 L CA -0.607 54.401 54.840 0.280 0.000 0.839 108 L CB -0.457 41.779 42.059 0.295 0.000 1.219 108 L HN 0.193 nan 8.230 nan 0.000 0.434 109 L N 3.318 124.668 121.223 0.211 0.000 2.485 109 L HA 0.005 4.345 4.340 0.000 0.000 0.275 109 L C 1.300 178.290 176.870 0.199 0.000 1.207 109 L CA 0.193 55.077 54.840 0.074 0.000 0.855 109 L CB 0.517 42.442 42.059 -0.223 0.000 1.114 109 L HN 0.788 nan 8.230 nan 0.000 0.485 110 S N -0.597 115.232 115.700 0.215 0.000 3.382 110 S HA -0.178 4.292 4.470 0.000 0.000 0.293 110 S C 0.966 175.776 174.600 0.349 0.000 1.262 110 S CA 1.201 59.617 58.200 0.361 0.000 0.969 110 S CB -1.244 62.240 63.200 0.472 0.000 1.136 110 S HN 1.012 nan 8.310 nan 0.000 0.635 111 T N -2.694 112.026 114.554 0.277 0.000 3.054 111 T HA 0.531 4.881 4.350 0.000 0.000 0.255 111 T C 1.117 175.931 174.700 0.191 0.000 1.035 111 T CA 0.717 62.997 62.100 0.300 0.000 0.941 111 T CB 0.769 69.911 68.868 0.457 0.000 1.026 111 T HN 0.566 nan 8.240 nan 0.000 0.533 112 G N 1.496 110.377 108.800 0.136 0.000 3.069 112 G HA2 0.340 4.301 3.960 0.000 0.000 0.205 112 G HA3 0.340 4.301 3.960 0.000 0.000 0.205 112 G C 1.187 176.143 174.900 0.092 0.000 1.771 112 G CA 0.267 45.399 45.100 0.052 0.000 0.739 112 G HN 0.495 nan 8.290 nan 0.000 0.784 113 V N -1.007 118.942 119.914 0.059 0.000 2.759 113 V HA 0.031 4.151 4.120 0.000 0.000 0.256 113 V C 1.653 177.938 176.094 0.318 0.000 1.080 113 V CA 1.351 63.720 62.300 0.116 0.000 1.101 113 V CB -0.786 31.068 31.823 0.052 0.000 0.698 113 V HN 0.404 nan 8.190 nan 0.000 0.477 114 Y N 1.595 121.962 120.300 0.112 0.000 2.461 114 Y HA 0.321 4.871 4.550 0.000 0.000 0.277 114 Y C 2.613 178.671 175.900 0.263 0.000 1.182 114 Y CA -0.033 58.160 58.100 0.155 0.000 1.276 114 Y CB -0.660 37.875 38.460 0.125 0.000 1.087 114 Y HN 0.606 nan 8.280 nan 0.000 0.519 115 S N -1.445 114.471 115.700 0.360 0.000 2.522 115 S HA 0.070 4.540 4.470 0.000 0.000 0.227 115 S C 1.956 176.698 174.600 0.237 0.000 0.986 115 S CA 0.565 58.939 58.200 0.291 0.000 0.929 115 S CB -0.575 62.742 63.200 0.196 0.000 0.769 115 S HN 0.529 nan 8.310 nan 0.000 0.529 116 G N 1.103 110.048 108.800 0.242 0.000 2.258 116 G HA2 0.015 3.975 3.960 0.000 0.000 0.274 116 G HA3 0.015 3.975 3.960 0.000 0.000 0.274 116 G C 1.069 176.038 174.900 0.115 0.000 1.021 116 G CA 0.426 45.635 45.100 0.181 0.000 0.798 116 G HN 1.878 nan 8.290 nan 0.000 0.507 117 G N -1.423 107.441 108.800 0.106 0.000 2.143 117 G HA2 -0.255 3.705 3.960 0.000 0.000 0.248 117 G HA3 -0.255 3.705 3.960 0.000 0.000 0.248 117 G C 0.191 175.130 174.900 0.065 0.000 0.991 117 G CA 1.414 46.560 45.100 0.077 0.000 0.689 117 G HN 1.266 nan 8.290 nan 0.000 0.522 118 K N 0.396 120.833 120.400 0.060 0.000 2.207 118 K HA 0.434 4.754 4.320 0.000 0.000 0.255 118 K C -0.694 175.952 176.600 0.077 0.000 0.941 118 K CA -0.895 55.413 56.287 0.034 0.000 0.825 118 K CB 0.926 33.403 32.500 -0.038 0.000 1.119 118 K HN 0.007 nan 8.250 nan 0.000 0.430 119 D N 3.199 123.657 120.400 0.097 0.000 2.363 119 D HA 0.009 4.650 4.640 0.000 0.000 0.263 119 D C -0.202 176.126 176.300 0.047 0.000 1.258 119 D CA 0.491 54.590 54.000 0.166 0.000 0.907 119 D CB 0.552 41.434 40.800 0.137 0.000 1.107 119 D HN 0.503 nan 8.370 nan 0.000 0.495 120 R N 3.690 124.244 120.500 0.090 0.000 2.577 120 R HA 0.145 4.485 4.340 0.000 0.000 0.344 120 R C 1.707 177.959 176.300 -0.080 0.000 1.037 120 R CA -0.370 55.718 56.100 -0.019 0.000 1.102 120 R CB 0.359 30.649 30.300 -0.017 0.000 1.313 120 R HN 0.454 nan 8.270 nan 0.000 0.561 121 L N 0.609 121.640 121.223 -0.321 0.000 1.978 121 L HA -0.261 4.079 4.340 0.000 0.000 0.218 121 L C 1.614 178.273 176.870 -0.353 0.000 1.075 121 L CA 1.909 56.372 54.840 -0.628 0.000 0.767 121 L CB -0.253 40.975 42.059 -1.385 0.000 0.890 121 L HN 0.162 nan 8.230 nan 0.000 0.434 122 T N -0.912 113.459 114.554 -0.305 0.000 2.708 122 T HA -0.288 4.062 4.350 0.000 0.000 0.266 122 T C 1.687 176.272 174.700 -0.191 0.000 1.037 122 T CA 1.745 63.710 62.100 -0.224 0.000 1.146 122 T CB -0.216 68.543 68.868 -0.181 0.000 0.865 122 T HN 0.464 nan 8.240 nan 0.000 0.435 123 Q N 0.514 120.222 119.800 -0.152 0.000 2.030 123 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 123 Q C 2.535 178.490 176.000 -0.075 0.000 0.986 123 Q CA 1.951 57.681 55.803 -0.121 0.000 0.843 123 Q CB -0.352 28.353 28.738 -0.055 0.000 0.904 123 Q HN 0.433 nan 8.270 nan 0.000 0.420 124 S N -0.329 115.382 115.700 0.019 0.000 2.368 124 S HA -0.126 4.344 4.470 0.000 0.000 0.224 124 S C 1.840 176.367 174.600 -0.122 0.000 1.029 124 S CA 0.991 59.282 58.200 0.152 0.000 0.988 124 S CB -0.315 63.023 63.200 0.229 0.000 0.838 124 S HN 0.436 nan 8.310 nan 0.000 0.462 125 L N 2.737 123.801 121.223 -0.265 0.000 2.046 125 L HA -0.012 4.328 4.340 0.000 0.000 0.208 125 L C 1.945 178.407 176.870 -0.679 0.000 1.077 125 L CA 1.783 56.289 54.840 -0.557 0.000 0.747 125 L CB -1.138 40.619 42.059 -0.503 0.000 0.896 125 L HN 0.258 nan 8.230 nan 0.000 0.432 126 N N -0.970 117.500 118.700 -0.383 0.000 2.104 126 N HA -0.199 4.541 4.740 0.000 0.000 0.190 126 N C 1.845 177.179 175.510 -0.293 0.000 1.024 126 N CA 1.415 54.307 53.050 -0.264 0.000 0.853 126 N CB -0.407 37.925 38.487 -0.258 0.000 1.008 126 N HN 0.500 nan 8.380 nan 0.000 0.424 127 H N 0.713 119.653 119.070 -0.217 0.000 2.389 127 H HA -0.010 4.547 4.556 0.000 0.000 0.299 127 H C 2.247 177.247 175.328 -0.547 0.000 1.081 127 H CA 0.424 56.340 56.048 -0.220 0.000 1.345 127 H CB -0.436 29.328 29.762 0.004 0.000 1.393 127 H HN 0.193 nan 8.280 nan 0.000 0.520 128 L N -0.009 120.634 121.223 -0.966 0.000 2.012 128 L HA -0.207 4.133 4.340 0.000 0.000 0.210 128 L C 2.141 178.800 176.870 -0.352 0.000 1.073 128 L CA 1.260 55.455 54.840 -1.076 0.000 0.748 128 L CB -0.321 41.132 42.059 -1.009 0.000 0.891 128 L HN -0.022 nan 8.230 nan 0.000 0.431 129 F N 0.234 120.012 119.950 -0.286 0.000 2.069 129 F HA -0.230 4.298 4.527 0.000 0.000 0.298 129 F C 2.675 178.435 175.800 -0.067 0.000 1.113 129 F CA 1.829 59.697 58.000 -0.220 0.000 1.214 129 F CB -1.563 37.251 39.000 -0.310 0.000 0.978 129 F HN 0.083 nan 8.300 nan 0.000 0.474 130 T N 0.112 114.744 114.554 0.130 0.000 2.720 130 T HA -0.065 4.285 4.350 0.000 0.000 0.268 130 T C 1.314 176.079 174.700 0.108 0.000 1.037 130 T CA 1.027 63.188 62.100 0.103 0.000 1.144 130 T CB -0.777 68.147 68.868 0.093 0.000 0.864 130 T HN 0.247 nan 8.240 nan 0.000 0.444 134 S N 0.144 115.892 115.700 0.080 0.000 2.527 134 S HA 0.039 4.509 4.470 0.000 0.000 0.222 134 S C 1.164 175.783 174.600 0.032 0.000 0.985 134 S CA 0.824 59.053 58.200 0.049 0.000 0.921 134 S CB -0.278 62.951 63.200 0.049 0.000 0.772 134 S HN 0.274 nan 8.310 nan 0.000 0.529 135 T N 0.162 114.734 114.554 0.030 0.000 2.897 135 T HA 0.509 4.860 4.350 0.000 0.000 0.278 135 T C -0.103 174.587 174.700 -0.017 0.000 0.981 135 T CA -0.157 61.945 62.100 0.004 0.000 0.973 135 T CB 1.369 70.237 68.868 -0.001 0.000 1.092 135 T HN 0.236 nan 8.240 nan 0.000 0.543 136 D N -0.965 119.418 120.400 -0.029 0.000 2.571 136 D HA 0.354 4.994 4.640 0.000 0.000 0.239 136 D C 0.462 176.727 176.300 -0.059 0.000 1.267 136 D CA -0.549 53.426 54.000 -0.042 0.000 0.823 136 D CB -0.382 40.402 40.800 -0.028 0.000 1.056 136 D HN 0.754 nan 8.370 nan 0.000 0.494 137 A N 0.218 122.997 122.820 -0.068 0.000 2.322 137 A HA 0.385 4.705 4.320 0.000 0.000 0.269 137 A C -0.083 177.433 177.584 -0.114 0.000 1.094 137 A CA -0.539 51.456 52.037 -0.071 0.000 0.807 137 A CB 0.420 19.388 19.000 -0.054 0.000 1.047 137 A HN 0.052 nan 8.150 nan 0.000 0.487 138 D N 1.301 121.650 120.400 -0.085 0.000 2.339 138 D HA 0.334 4.974 4.640 0.000 0.000 0.256 138 D C -0.424 175.827 176.300 -0.082 0.000 1.214 138 D CA 0.388 54.330 54.000 -0.097 0.000 0.877 138 D CB 1.098 41.872 40.800 -0.043 0.000 1.111 138 D HN 0.115 nan 8.370 nan 0.000 0.478 139 V N 3.193 123.017 119.914 -0.150 0.000 2.394 139 V HA 0.256 4.376 4.120 0.000 0.000 0.282 139 V C 0.315 176.444 176.094 0.060 0.000 1.031 139 V CA -0.722 61.550 62.300 -0.047 0.000 0.881 139 V CB 1.865 33.623 31.823 -0.108 0.000 0.982 139 V HN 0.221 nan 8.190 nan 0.000 0.451 140 V N 6.723 126.710 119.914 0.122 0.000 2.378 140 V HA 0.473 4.593 4.120 0.000 0.000 0.288 140 V C -0.101 176.080 176.094 0.145 0.000 1.016 140 V CA -0.422 61.940 62.300 0.102 0.000 0.840 140 V CB 1.585 33.474 31.823 0.111 0.000 0.994 140 V HN 0.677 nan 8.190 nan 0.000 0.431 141 I N 5.212 125.823 120.570 0.068 0.000 2.395 141 I HA 0.372 4.542 4.170 0.000 0.000 0.289 141 I C -0.710 175.393 176.117 -0.023 0.000 1.023 141 I CA -0.268 61.099 61.300 0.111 0.000 1.350 141 I CB 0.696 38.751 38.000 0.091 0.000 1.409 141 I HN 0.480 nan 8.210 nan 0.000 0.507 142 Y N 5.280 125.649 120.300 0.115 0.000 2.360 142 Y HA 0.525 5.075 4.550 -0.000 0.000 0.337 142 Y C 0.405 176.375 175.900 0.115 0.000 1.039 142 Y CA -0.548 57.618 58.100 0.109 0.000 1.109 142 Y CB 1.600 40.124 38.460 0.107 0.000 1.201 142 Y HN 0.706 nan 8.280 nan 0.000 0.458 143 C N 1.400 120.824 119.300 0.207 0.000 3.213 143 C HA 0.651 5.112 4.460 0.000 0.000 0.319 143 C C 0.422 175.487 174.990 0.125 0.000 1.386 143 C CA -0.927 58.196 59.018 0.174 0.000 1.494 143 C CB 2.506 30.368 27.740 0.204 0.000 1.905 143 C HN 0.906 nan 8.230 nan 0.000 0.456 144 R N 0.120 120.656 120.500 0.060 0.000 2.487 144 R HA 0.285 4.625 4.340 0.000 0.000 0.272 144 R C -0.449 175.847 176.300 -0.007 0.000 0.928 144 R CA 0.116 56.231 56.100 0.026 0.000 1.077 144 R CB 0.130 30.430 30.300 -0.001 0.000 1.265 144 R HN 0.894 nan 8.270 nan 0.000 0.537 145 D N 0.789 121.176 120.400 -0.023 0.000 2.193 145 D HA 0.123 4.763 4.640 0.000 0.000 0.244 145 D C 0.452 176.795 176.300 0.072 0.000 1.064 145 D CA -0.149 53.829 54.000 -0.038 0.000 0.845 145 D CB 2.130 42.792 40.800 -0.230 0.000 1.148 145 D HN -0.244 nan 8.370 nan 0.000 0.464 146 K N 1.876 122.312 120.400 0.061 0.000 2.063 146 K HA -0.135 4.185 4.320 0.000 0.000 0.208 146 K C 1.609 178.281 176.600 0.120 0.000 1.048 146 K CA 1.254 57.588 56.287 0.079 0.000 0.928 146 K CB 0.285 32.817 32.500 0.053 0.000 0.713 146 K HN 0.403 nan 8.250 nan 0.000 0.442 147 E N -0.706 119.589 120.200 0.157 0.000 2.150 147 E HA -0.171 4.179 4.350 0.000 0.000 0.193 147 E C 1.775 178.541 176.600 0.278 0.000 0.985 147 E CA 0.875 57.393 56.400 0.197 0.000 0.814 147 E CB -0.144 29.681 29.700 0.208 0.000 0.752 147 E HN 0.403 nan 8.360 nan 0.000 0.466 148 W N 1.876 123.182 121.300 0.011 0.000 2.388 148 W HA -0.061 4.599 4.660 0.001 0.000 0.294 148 W C 2.269 178.793 176.519 0.008 0.000 1.212 148 W CA 0.774 58.124 57.345 0.010 0.000 1.271 148 W CB -0.628 28.841 29.460 0.015 0.000 1.126 148 W HN 0.217 nan 8.180 nan 0.000 0.535 149 E N 0.763 121.097 120.200 0.224 0.000 2.085 149 E HA -0.296 4.054 4.350 0.000 0.000 0.194 149 E C 2.065 178.710 176.600 0.074 0.000 0.994 149 E CA 1.774 58.246 56.400 0.121 0.000 0.801 149 E CB -0.142 29.612 29.700 0.090 0.000 0.743 149 E HN 0.196 nan 8.360 nan 0.000 0.453 150 K N 0.500 120.942 120.400 0.070 0.000 2.025 150 K HA -0.128 4.192 4.320 0.000 0.000 0.207 150 K C 2.196 178.803 176.600 0.011 0.000 1.049 150 K CA 1.363 57.673 56.287 0.037 0.000 0.933 150 K CB 0.109 32.631 32.500 0.036 0.000 0.714 150 K HN -0.035 nan 8.250 nan 0.000 0.438 151 K N 0.374 120.769 120.400 -0.008 0.000 2.032 151 K HA -0.142 4.178 4.320 0.000 0.000 0.209 151 K C 2.110 178.671 176.600 -0.064 0.000 1.048 151 K CA 1.726 57.972 56.287 -0.068 0.000 0.927 151 K CB -0.220 32.178 32.500 -0.169 0.000 0.712 151 K HN 0.196 nan 8.250 nan 0.000 0.441 152 I N 1.276 121.818 120.570 -0.047 0.000 2.226 152 I HA -0.282 3.888 4.170 0.000 0.000 0.245 152 I C 2.301 178.436 176.117 0.030 0.000 1.100 152 I CA 1.197 62.486 61.300 -0.018 0.000 1.374 152 I CB -0.284 37.717 38.000 0.002 0.000 1.057 152 I HN 0.101 nan 8.210 nan 0.000 0.413 153 S N 0.411 116.127 115.700 0.027 0.000 2.368 153 S HA -0.206 4.264 4.470 0.000 0.000 0.225 153 S C 1.816 176.426 174.600 0.017 0.000 1.030 153 S CA 1.248 59.466 58.200 0.030 0.000 0.999 153 S CB -0.503 62.711 63.200 0.023 0.000 0.844 153 S HN 0.490 nan 8.310 nan 0.000 0.459 154 E N 1.727 121.928 120.200 0.002 0.000 2.058 154 E HA -0.122 4.228 4.350 0.000 0.000 0.194 154 E C 2.431 179.022 176.600 -0.015 0.000 0.997 154 E CA 1.096 57.489 56.400 -0.011 0.000 0.801 154 E CB -0.363 29.324 29.700 -0.022 0.000 0.746 154 E HN 0.595 nan 8.360 nan 0.000 0.450 155 A N 1.072 123.895 122.820 0.004 0.000 1.933 155 A HA -0.160 4.160 4.320 0.000 0.000 0.218 155 A C 2.156 179.730 177.584 -0.017 0.000 1.175 155 A CA 0.983 53.037 52.037 0.028 0.000 0.628 155 A CB -0.533 18.537 19.000 0.117 0.000 0.814 155 A HN 0.138 nan 8.150 nan 0.000 0.444 156 I N -0.292 120.302 120.570 0.040 0.000 2.179 156 I HA -0.207 3.963 4.170 0.000 0.000 0.242 156 I C 1.363 177.426 176.117 -0.089 0.000 1.088 156 I CA 0.638 61.916 61.300 -0.037 0.000 1.357 156 I CB -0.348 37.705 38.000 0.088 0.000 1.051 156 I HN 0.403 nan 8.210 nan 0.000 0.409 159 R N 0.000 120.388 120.500 -0.187 0.000 2.786 159 R HA 0.000 4.340 4.340 0.000 0.000 0.208 159 R CA 0.000 55.967 56.100 -0.222 0.000 0.921 159 R CB 0.000 30.060 30.300 -0.400 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535