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 1wrq_1_B DATA FIRST_RESID 2 DATA SEQUENCE TLHKERRIGR LSVLLLLNEX XXXTQVEELE 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 0.000 174.794 174.700 0.156 0.000 1.109 2 T CA 0.000 62.191 62.100 0.151 0.000 1.349 2 T CB 0.000 68.907 68.868 0.065 0.000 0.612 3 L N 3.261 124.474 121.223 -0.016 0.000 2.455 3 L HA 0.328 4.668 4.340 -0.000 0.000 0.272 3 L C 0.672 177.493 176.870 -0.082 0.000 1.174 3 L CA -0.583 54.114 54.840 -0.238 0.000 0.869 3 L CB 0.162 42.030 42.059 -0.320 0.000 1.130 3 L HN 0.756 nan 8.230 nan 0.000 0.474 4 H N 3.739 122.732 119.070 -0.128 0.000 2.878 4 H HA 0.002 4.558 4.556 -0.000 0.000 0.290 4 H C 0.896 176.198 175.328 -0.044 0.000 1.065 4 H CA 0.198 56.218 56.048 -0.047 0.000 1.477 4 H CB 0.728 30.483 29.762 -0.010 0.000 1.484 4 H HN 0.422 nan 8.280 nan 0.000 0.504 5 K N 3.824 124.068 120.400 -0.260 0.000 2.218 5 K HA -0.172 4.148 4.320 -0.000 0.000 0.205 5 K C 0.391 176.964 176.600 -0.045 0.000 1.046 5 K CA 1.884 58.083 56.287 -0.148 0.000 0.933 5 K CB 0.218 32.616 32.500 -0.170 0.000 0.728 5 K HN 0.871 nan 8.250 nan 0.000 0.454 6 E N -0.520 119.706 120.200 0.043 0.000 2.499 6 E HA 0.061 4.411 4.350 -0.000 0.000 0.199 6 E C 0.146 176.901 176.600 0.259 0.000 1.016 6 E CA -0.199 56.291 56.400 0.150 0.000 0.933 6 E CB 0.312 30.109 29.700 0.162 0.000 1.050 6 E HN 0.134 nan 8.360 nan 0.000 0.462 7 R N 1.199 121.864 120.500 0.276 0.000 2.637 7 R HA 0.243 4.583 4.340 -0.000 0.000 0.446 7 R C -0.301 176.141 176.300 0.237 0.000 1.024 7 R CA -0.373 55.956 56.100 0.382 0.000 1.080 7 R CB 0.631 31.139 30.300 0.346 0.000 1.421 7 R HN -0.087 nan 8.270 nan 0.000 0.593 8 R N 1.474 122.008 120.500 0.056 0.000 2.441 8 R HA 0.110 4.449 4.340 -0.000 0.000 0.300 8 R C 1.386 177.603 176.300 -0.138 0.000 1.284 8 R CA -0.052 56.012 56.100 -0.060 0.000 1.069 8 R CB 0.158 30.411 30.300 -0.078 0.000 1.087 8 R HN 0.275 nan 8.270 nan 0.000 0.519 9 I N 2.013 122.493 120.570 -0.149 0.000 2.236 9 I HA -0.280 3.890 4.170 -0.000 0.000 0.249 9 I C 1.845 177.834 176.117 -0.214 0.000 1.102 9 I CA 1.868 62.981 61.300 -0.311 0.000 1.365 9 I CB 0.016 37.975 38.000 -0.070 0.000 1.051 9 I HN 0.730 nan 8.210 nan 0.000 0.420 10 G N 0.273 109.001 108.800 -0.120 0.000 2.434 10 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.214 10 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.214 10 G C 1.714 176.563 174.900 -0.084 0.000 1.202 10 G CA 0.771 45.826 45.100 -0.074 0.000 0.788 10 G HN 0.374 nan 8.290 nan 0.000 0.539 11 R N 0.049 120.493 120.500 -0.092 0.000 2.096 11 R HA -0.017 4.323 4.340 -0.000 0.000 0.240 11 R C 2.609 178.846 176.300 -0.105 0.000 1.139 11 R CA 1.365 57.415 56.100 -0.084 0.000 0.952 11 R CB -0.441 29.812 30.300 -0.079 0.000 0.854 11 R HN 0.392 nan 8.270 nan 0.000 0.436 12 L N 0.641 121.766 121.223 -0.162 0.000 2.012 12 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 12 L C 2.764 179.521 176.870 -0.188 0.000 1.073 12 L CA 1.797 56.511 54.840 -0.210 0.000 0.748 12 L CB -0.596 41.235 42.059 -0.380 0.000 0.891 12 L HN 0.411 nan 8.230 nan 0.000 0.431 13 S N -0.869 114.721 115.700 -0.184 0.000 2.402 13 S HA -0.115 4.354 4.470 -0.000 0.000 0.229 13 S C 1.874 176.445 174.600 -0.049 0.000 1.021 13 S CA 1.118 59.251 58.200 -0.113 0.000 0.974 13 S CB -0.655 62.498 63.200 -0.078 0.000 0.800 13 S HN 0.173 nan 8.310 nan 0.000 0.484 14 V N 2.256 122.148 119.914 -0.037 0.000 2.283 14 V HA -0.056 4.064 4.120 -0.000 0.000 0.243 14 V C 2.609 178.689 176.094 -0.023 0.000 1.039 14 V CA 1.691 63.993 62.300 0.004 0.000 1.016 14 V CB -0.917 30.916 31.823 0.018 0.000 0.650 14 V HN 0.449 nan 8.190 nan 0.000 0.449 15 L N -0.527 120.668 121.223 -0.048 0.000 2.081 15 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 15 L C 2.494 179.331 176.870 -0.054 0.000 1.080 15 L CA 1.409 56.217 54.840 -0.053 0.000 0.754 15 L CB -0.656 41.368 42.059 -0.059 0.000 0.893 15 L HN 0.355 nan 8.230 nan 0.000 0.433 16 L N -0.322 120.865 121.223 -0.060 0.000 2.017 16 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 16 L C 2.321 179.164 176.870 -0.044 0.000 1.073 16 L CA 1.584 56.392 54.840 -0.054 0.000 0.745 16 L CB -0.463 41.558 42.059 -0.063 0.000 0.894 16 L HN 0.083 nan 8.230 nan 0.000 0.432 17 L N -0.830 120.372 121.223 -0.034 0.000 2.083 17 L HA -0.144 4.195 4.340 -0.000 0.000 0.209 17 L C 2.071 178.911 176.870 -0.051 0.000 1.083 17 L CA 1.746 56.573 54.840 -0.021 0.000 0.752 17 L CB -0.414 41.657 42.059 0.020 0.000 0.899 17 L HN 0.293 nan 8.230 nan 0.000 0.433 18 L N -1.229 119.940 121.223 -0.090 0.000 2.558 18 L HA 0.054 4.394 4.340 -0.000 0.000 0.225 18 L C 0.241 177.055 176.870 -0.092 0.000 1.128 18 L CA 0.170 54.917 54.840 -0.154 0.000 0.868 18 L CB -0.348 41.607 42.059 -0.174 0.000 1.006 18 L HN 0.287 nan 8.230 nan 0.000 0.454 19 N N 1.332 119.996 118.700 -0.060 0.000 3.112 19 N HA 0.161 4.901 4.740 -0.000 0.000 0.270 19 N C -0.546 174.944 175.510 -0.034 0.000 1.385 19 N CA -0.301 52.724 53.050 -0.043 0.000 0.986 19 N CB 0.572 39.036 38.487 -0.038 0.000 1.261 19 N HN 0.246 nan 8.380 nan 0.000 0.495 26 Q N 0.797 120.599 119.800 0.002 0.000 2.230 26 Q HA 0.053 4.393 4.340 -0.000 0.000 0.202 26 Q C 2.195 178.200 176.000 0.010 0.000 0.963 26 Q CA 1.091 56.895 55.803 0.001 0.000 0.866 26 Q CB -0.048 28.681 28.738 -0.014 0.000 0.931 26 Q HN 0.356 nan 8.270 nan 0.000 0.452 27 V N 0.852 120.773 119.914 0.011 0.000 2.307 27 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 27 V C 1.867 177.989 176.094 0.047 0.000 1.045 27 V CA 1.775 64.090 62.300 0.025 0.000 1.024 27 V CB -0.421 31.413 31.823 0.018 0.000 0.651 27 V HN 0.344 nan 8.190 nan 0.000 0.449 28 E N -0.186 120.037 120.200 0.038 0.000 2.118 28 E HA -0.288 4.062 4.350 -0.000 0.000 0.195 28 E C 2.250 178.884 176.600 0.057 0.000 0.992 28 E CA 1.494 57.920 56.400 0.044 0.000 0.804 28 E CB -0.065 29.653 29.700 0.031 0.000 0.741 28 E HN 0.685 nan 8.360 nan 0.000 0.458 29 E N 0.691 120.924 120.200 0.055 0.000 2.072 29 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 29 E C 2.167 178.837 176.600 0.116 0.000 0.985 29 E CA 0.498 56.939 56.400 0.068 0.000 0.801 29 E CB 0.080 29.811 29.700 0.052 0.000 0.750 29 E HN 0.183 nan 8.360 nan 0.000 0.452 30 L N 0.763 122.063 121.223 0.127 0.000 2.046 30 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 30 L C 2.411 179.467 176.870 0.310 0.000 1.077 30 L CA 1.377 56.360 54.840 0.239 0.000 0.747 30 L CB -0.372 41.752 42.059 0.109 0.000 0.896 30 L HN 0.172 nan 8.230 nan 0.000 0.432 31 E N -0.137 120.174 120.200 0.184 0.000 2.077 31 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 31 E C 2.318 178.978 176.600 0.100 0.000 0.989 31 E CA 0.849 57.336 56.400 0.145 0.000 0.800 31 E CB -0.088 29.670 29.700 0.097 0.000 0.746 31 E HN 0.415 nan 8.360 nan 0.000 0.452 32 R N 0.827 121.380 120.500 0.087 0.000 2.120 32 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 32 R C 1.253 177.578 176.300 0.042 0.000 1.123 32 R CA 1.043 57.175 56.100 0.055 0.000 0.975 32 R CB -0.070 30.260 30.300 0.050 0.000 0.866 32 R HN 0.143 nan 8.270 nan 0.000 0.446 33 D N -0.908 119.541 120.400 0.081 0.000 2.363 33 D HA 0.038 4.678 4.640 -0.000 0.000 0.226 33 D C 1.070 177.289 176.300 -0.135 0.000 1.020 33 D CA 0.915 54.932 54.000 0.028 0.000 0.892 33 D CB 0.607 41.500 40.800 0.156 0.000 0.900 33 D HN 0.482 nan 8.370 nan 0.000 0.531 34 G N 0.220 108.967 108.800 -0.089 0.000 2.176 34 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.232 34 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.232 34 G C -0.121 174.665 174.900 -0.190 0.000 0.986 34 G CA -0.403 44.594 45.100 -0.173 0.000 0.643 34 G HN 0.185 nan 8.290 nan 0.000 0.522 35 W N 1.341 122.658 121.300 0.029 0.000 2.251 35 W HA 0.672 5.332 4.660 -0.000 0.000 0.329 35 W C 0.555 177.098 176.519 0.040 0.000 1.234 35 W CA -0.651 56.718 57.345 0.039 0.000 1.228 35 W CB 0.746 30.229 29.460 0.038 0.000 1.135 35 W HN -0.221 nan 8.180 nan 0.000 0.576 36 K N 2.625 123.218 120.400 0.322 0.000 2.240 36 K HA 0.526 4.846 4.320 -0.000 0.000 0.271 36 K C -0.768 175.954 176.600 0.202 0.000 1.018 36 K CA -0.659 55.749 56.287 0.201 0.000 0.874 36 K CB 1.238 33.832 32.500 0.156 0.000 1.098 36 K HN 0.268 nan 8.250 nan 0.000 0.458 37 V N 1.565 121.568 119.914 0.148 0.000 2.962 37 V HA 0.556 4.676 4.120 -0.000 0.000 0.313 37 V C -0.488 175.659 176.094 0.089 0.000 1.099 37 V CA -1.046 61.320 62.300 0.111 0.000 0.971 37 V CB 2.145 34.019 31.823 0.084 0.000 1.028 37 V HN 0.993 nan 8.190 nan 0.000 0.430 38 C N 4.032 123.384 119.300 0.086 0.000 2.931 38 C HA 0.800 5.260 4.460 -0.000 0.000 0.370 38 C C -1.444 173.586 174.990 0.067 0.000 1.071 38 C CA -0.582 58.487 59.018 0.085 0.000 1.266 38 C CB 0.059 27.875 27.740 0.126 0.000 1.691 38 C HN 0.891 nan 8.230 nan 0.000 0.511 39 L N 4.000 125.204 121.223 -0.031 0.000 2.333 39 L HA 0.991 5.331 4.340 -0.000 0.000 0.269 39 L C 0.733 177.345 176.870 -0.430 0.000 1.010 39 L CA 0.109 54.835 54.840 -0.189 0.000 0.818 39 L CB 2.205 44.173 42.059 -0.150 0.000 1.306 39 L HN 1.169 nan 8.230 nan 0.000 0.430 40 G N 0.880 109.072 108.800 -1.013 0.000 2.559 40 G HA2 0.552 4.512 3.960 -0.000 0.000 0.291 40 G HA3 0.552 4.512 3.960 -0.000 0.000 0.291 40 G C -2.193 171.993 174.900 -1.191 0.000 1.424 40 G CA -0.682 43.677 45.100 -1.235 0.000 0.786 40 G HN 0.543 nan 8.290 nan 0.000 0.485 41 K N -1.268 118.818 120.400 -0.523 0.000 2.468 41 K HA 0.822 5.141 4.320 -0.000 0.000 0.252 41 K C -1.825 174.810 176.600 0.058 0.000 0.932 41 K CA -1.041 55.137 56.287 -0.182 0.000 0.794 41 K CB 2.898 35.315 32.500 -0.138 0.000 1.241 41 K HN 0.975 nan 8.250 nan 0.000 0.428 42 V N 0.525 120.513 119.914 0.123 0.000 2.969 42 V HA 0.808 4.928 4.120 -0.000 0.000 0.304 42 V C -1.398 174.712 176.094 0.026 0.000 1.192 42 V CA -0.089 62.272 62.300 0.102 0.000 0.962 42 V CB 2.180 34.100 31.823 0.162 0.000 1.045 42 V HN 1.049 nan 8.190 nan 0.000 0.428 43 G N 2.527 111.320 108.800 -0.011 0.000 2.638 43 G HA2 0.769 4.729 3.960 -0.000 0.000 0.302 43 G HA3 0.769 4.729 3.960 -0.000 0.000 0.302 43 G C -1.064 173.804 174.900 -0.053 0.000 1.365 43 G CA 0.101 45.176 45.100 -0.041 0.000 0.987 43 G HN 1.343 nan 8.290 nan 0.000 0.495 44 S N 0.536 116.195 115.700 -0.069 0.000 2.643 44 S HA 0.419 4.889 4.470 -0.000 0.000 0.266 44 S C -0.031 174.520 174.600 -0.082 0.000 1.130 44 S CA -0.540 57.611 58.200 -0.082 0.000 0.817 44 S CB 1.017 64.147 63.200 -0.116 0.000 1.107 44 S HN 0.492 nan 8.310 nan 0.000 0.471 45 M N 1.325 120.877 119.600 -0.079 0.000 2.313 45 M HA 0.320 4.800 4.480 -0.000 0.000 0.273 45 M C -0.898 175.361 176.300 -0.068 0.000 1.049 45 M CA 0.103 55.364 55.300 -0.063 0.000 1.004 45 M CB 0.366 32.940 32.600 -0.044 0.000 1.461 45 M HN 0.394 nan 8.290 nan 0.000 0.514 46 D N 0.729 121.057 120.400 -0.120 0.000 2.440 46 D HA 0.340 4.980 4.640 -0.000 0.000 0.239 46 D C 0.528 176.684 176.300 -0.239 0.000 1.084 46 D CA -0.023 53.873 54.000 -0.173 0.000 0.843 46 D CB 2.050 42.653 40.800 -0.329 0.000 1.097 46 D HN 0.077 nan 8.370 nan 0.000 0.531 47 A N 2.975 125.727 122.820 -0.113 0.000 1.940 47 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 47 A C 1.831 179.357 177.584 -0.097 0.000 1.176 47 A CA 1.282 53.261 52.037 -0.096 0.000 0.631 47 A CB -0.829 18.142 19.000 -0.048 0.000 0.814 47 A HN 0.756 nan 8.150 nan 0.000 0.446 48 H N -0.614 118.439 119.070 -0.029 0.000 2.456 48 H HA -0.026 4.530 4.556 -0.000 0.000 0.296 48 H C 1.513 176.827 175.328 -0.023 0.000 1.079 48 H CA 1.496 57.535 56.048 -0.015 0.000 1.322 48 H CB -0.314 29.450 29.762 0.002 0.000 1.388 48 H HN 0.500 nan 8.280 nan 0.000 0.538 49 K N 0.652 120.763 120.400 -0.482 0.000 2.155 49 K HA 0.005 4.325 4.320 -0.000 0.000 0.203 49 K C 2.385 178.898 176.600 -0.145 0.000 1.052 49 K CA 0.986 57.108 56.287 -0.276 0.000 0.948 49 K CB 0.292 32.601 32.500 -0.318 0.000 0.728 49 K HN 0.090 nan 8.250 nan 0.000 0.448 50 V N 1.766 121.588 119.914 -0.153 0.000 2.427 50 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 50 V C 2.105 178.094 176.094 -0.174 0.000 1.051 50 V CA 1.463 63.681 62.300 -0.137 0.000 1.048 50 V CB -0.350 31.397 31.823 -0.127 0.000 0.666 50 V HN 0.258 nan 8.190 nan 0.000 0.456 51 I N 0.501 120.992 120.570 -0.131 0.000 2.252 51 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 51 I C 2.672 178.737 176.117 -0.087 0.000 1.102 51 I CA 1.376 62.603 61.300 -0.121 0.000 1.385 51 I CB -0.594 37.377 38.000 -0.047 0.000 1.064 51 I HN 0.280 nan 8.210 nan 0.000 0.414 52 A N 0.936 123.734 122.820 -0.037 0.000 1.877 52 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 52 A C 2.572 180.131 177.584 -0.041 0.000 1.186 52 A CA 1.854 53.887 52.037 -0.007 0.000 0.620 52 A CB -0.845 18.177 19.000 0.037 0.000 0.822 52 A HN 0.416 nan 8.150 nan 0.000 0.443 53 A N 0.005 122.784 122.820 -0.069 0.000 1.877 53 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 53 A C 2.124 179.611 177.584 -0.163 0.000 1.186 53 A CA 1.607 53.620 52.037 -0.039 0.000 0.620 53 A CB -0.660 18.362 19.000 0.036 0.000 0.822 53 A HN 0.506 nan 8.150 nan 0.000 0.443 54 I N -0.738 119.547 120.570 -0.475 0.000 2.226 54 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 54 I C 2.606 178.583 176.117 -0.234 0.000 1.100 54 I CA 1.774 62.666 61.300 -0.680 0.000 1.374 54 I CB -0.309 37.276 38.000 -0.690 0.000 1.057 54 I HN 0.522 nan 8.210 nan 0.000 0.413 55 E N 0.596 120.717 120.200 -0.131 0.000 2.047 55 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 55 E C 2.096 178.699 176.600 0.005 0.000 0.987 55 E CA 1.818 58.197 56.400 -0.036 0.000 0.799 55 E CB 0.095 29.796 29.700 0.002 0.000 0.752 55 E HN 0.414 nan 8.360 nan 0.000 0.449 56 T N 0.806 115.367 114.554 0.011 0.000 2.708 56 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 56 T C 1.908 176.648 174.700 0.066 0.000 1.037 56 T CA 1.344 63.468 62.100 0.041 0.000 1.146 56 T CB -0.304 68.590 68.868 0.044 0.000 0.865 56 T HN 0.300 nan 8.240 nan 0.000 0.435 57 A N 1.472 124.352 122.820 0.101 0.000 1.902 57 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 57 A C 2.617 180.277 177.584 0.128 0.000 1.181 57 A CA 1.928 54.060 52.037 0.159 0.000 0.623 57 A CB -0.890 18.317 19.000 0.346 0.000 0.818 57 A HN 0.439 nan 8.150 nan 0.000 0.443 58 S N -0.367 115.393 115.700 0.101 0.000 2.382 58 S HA -0.127 4.343 4.470 -0.000 0.000 0.228 58 S C 1.927 176.568 174.600 0.067 0.000 1.027 58 S CA 1.614 59.864 58.200 0.083 0.000 0.991 58 S CB -0.169 63.062 63.200 0.051 0.000 0.823 58 S HN 0.626 nan 8.310 nan 0.000 0.469 59 K N 0.567 121.001 120.400 0.057 0.000 2.116 59 K HA 0.067 4.387 4.320 -0.000 0.000 0.203 59 K C 1.989 178.619 176.600 0.050 0.000 1.052 59 K CA 0.770 57.088 56.287 0.050 0.000 0.952 59 K CB -0.018 32.509 32.500 0.045 0.000 0.729 59 K HN 0.007 nan 8.250 nan 0.000 0.446 60 K N 0.640 121.072 120.400 0.054 0.000 2.103 60 K HA -0.051 4.268 4.320 -0.000 0.000 0.204 60 K C 1.965 178.595 176.600 0.051 0.000 1.052 60 K CA 1.452 57.769 56.287 0.049 0.000 0.945 60 K CB -0.259 32.271 32.500 0.050 0.000 0.722 60 K HN 0.132 nan 8.250 nan 0.000 0.443 61 S N -0.907 114.829 115.700 0.061 0.000 2.603 61 S HA 0.132 4.602 4.470 -0.000 0.000 0.220 61 S C 1.371 176.007 174.600 0.059 0.000 0.967 61 S CA 0.380 58.616 58.200 0.060 0.000 0.920 61 S CB -0.211 63.033 63.200 0.072 0.000 0.773 61 S HN 0.377 nan 8.310 nan 0.000 0.529 62 G N 0.482 109.316 108.800 0.057 0.000 2.143 62 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.248 62 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.248 62 G C 0.607 175.545 174.900 0.064 0.000 0.991 62 G CA 0.239 45.372 45.100 0.055 0.000 0.689 62 G HN 0.602 nan 8.290 nan 0.000 0.522 63 V N 0.221 120.180 119.914 0.074 0.000 2.626 63 V HA 0.158 4.278 4.120 -0.000 0.000 0.252 63 V C 1.504 177.643 176.094 0.075 0.000 1.067 63 V CA 2.162 64.513 62.300 0.086 0.000 1.081 63 V CB -0.485 31.396 31.823 0.098 0.000 0.686 63 V HN 0.854 nan 8.190 nan 0.000 0.468 64 I N -3.616 116.991 120.570 0.060 0.000 2.894 64 I HA 0.503 4.673 4.170 -0.000 0.000 0.302 64 I C -0.537 175.606 176.117 0.043 0.000 1.188 64 I CA -1.043 60.286 61.300 0.048 0.000 1.014 64 I CB 1.826 39.850 38.000 0.040 0.000 1.242 64 I HN -0.149 nan 8.210 nan 0.000 0.430 65 Q N 2.163 121.986 119.800 0.038 0.000 2.330 65 Q HA 0.113 4.453 4.340 -0.000 0.000 0.279 65 Q C 0.998 177.023 176.000 0.041 0.000 1.024 65 Q CA 0.402 56.227 55.803 0.037 0.000 0.900 65 Q CB 1.118 29.876 28.738 0.033 0.000 1.221 65 Q HN 0.887 nan 8.270 nan 0.000 0.396 66 S N 1.376 117.100 115.700 0.039 0.000 2.496 66 S HA -0.020 4.450 4.470 -0.000 0.000 0.224 66 S C 0.206 174.832 174.600 0.043 0.000 0.996 66 S CA 0.218 58.442 58.200 0.041 0.000 0.927 66 S CB 0.230 63.451 63.200 0.036 0.000 0.774 66 S HN 0.545 nan 8.310 nan 0.000 0.524 67 E N 1.010 121.235 120.200 0.041 0.000 2.250 67 E HA 0.569 4.919 4.350 -0.000 0.000 0.269 67 E C 0.481 177.114 176.600 0.055 0.000 1.018 67 E CA -0.298 56.127 56.400 0.041 0.000 0.873 67 E CB 1.154 30.873 29.700 0.031 0.000 1.134 67 E HN 0.432 nan 8.360 nan 0.000 0.403 68 G N 0.338 109.176 108.800 0.063 0.000 2.860 68 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.553 68 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.553 68 G C -0.503 174.494 174.900 0.161 0.000 1.439 68 G CA 0.131 45.285 45.100 0.090 0.000 0.879 68 G HN 0.588 nan 8.290 nan 0.000 0.545 69 Y N 0.808 121.113 120.300 0.008 0.000 2.396 69 Y HA 0.200 4.749 4.550 -0.000 0.000 0.292 69 Y C 2.900 178.830 175.900 0.049 0.000 1.128 69 Y CA 1.686 59.798 58.100 0.020 0.000 1.194 69 Y CB -0.488 37.971 38.460 -0.000 0.000 1.124 69 Y HN 0.786 nan 8.280 nan 0.000 0.543 70 R N 0.819 121.323 120.500 0.006 0.000 2.227 70 R HA -0.302 4.037 4.340 -0.000 0.000 0.246 70 R C 1.913 178.161 176.300 -0.086 0.000 1.119 70 R CA 2.928 58.975 56.100 -0.087 0.000 0.930 70 R CB -0.421 29.863 30.300 -0.026 0.000 0.912 70 R HN 0.493 nan 8.270 nan 0.000 0.435 71 E N -0.622 119.557 120.200 -0.034 0.000 2.208 71 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 71 E C 2.073 178.656 176.600 -0.027 0.000 0.988 71 E CA 1.139 57.523 56.400 -0.026 0.000 0.828 71 E CB 0.081 29.783 29.700 0.003 0.000 0.763 71 E HN 0.362 nan 8.360 nan 0.000 0.478 72 S N 0.043 115.732 115.700 -0.019 0.000 2.387 72 S HA -0.153 4.317 4.470 -0.000 0.000 0.226 72 S C 1.780 176.344 174.600 -0.060 0.000 1.026 72 S CA 0.646 58.850 58.200 0.006 0.000 0.972 72 S CB -0.254 63.005 63.200 0.099 0.000 0.814 72 S HN 0.409 nan 8.310 nan 0.000 0.477 73 H N 1.516 120.369 119.070 -0.362 0.000 2.353 73 H HA 0.002 4.558 4.556 -0.000 0.000 0.300 73 H C 2.221 177.502 175.328 -0.078 0.000 1.090 73 H CA 1.540 57.346 56.048 -0.404 0.000 1.327 73 H CB -0.279 29.000 29.762 -0.806 0.000 1.383 73 H HN 0.386 nan 8.280 nan 0.000 0.508 74 A N 1.251 124.014 122.820 -0.096 0.000 1.902 74 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 74 A C 2.512 180.044 177.584 -0.086 0.000 1.181 74 A CA 1.375 53.334 52.037 -0.129 0.000 0.623 74 A CB -0.796 18.109 19.000 -0.158 0.000 0.818 74 A HN 0.428 nan 8.150 nan 0.000 0.443 75 L N -1.753 119.438 121.223 -0.054 0.000 2.093 75 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 75 L C 2.235 179.071 176.870 -0.057 0.000 1.085 75 L CA 2.101 56.919 54.840 -0.035 0.000 0.755 75 L CB -0.878 41.173 42.059 -0.013 0.000 0.904 75 L HN 0.510 nan 8.230 nan 0.000 0.435 76 Y N -0.548 119.637 120.300 -0.193 0.000 2.145 76 Y HA -0.280 4.270 4.550 -0.000 0.000 0.286 76 Y C 2.695 178.401 175.900 -0.322 0.000 1.145 76 Y CA 2.214 60.155 58.100 -0.264 0.000 1.148 76 Y CB -0.297 37.956 38.460 -0.345 0.000 0.981 76 Y HN 0.347 nan 8.280 nan 0.000 0.507 77 H N -0.847 118.139 119.070 -0.140 0.000 2.462 77 H HA 0.012 4.568 4.556 -0.000 0.000 0.292 77 H C 2.258 177.505 175.328 -0.134 0.000 1.049 77 H CA 1.037 56.989 56.048 -0.160 0.000 1.334 77 H CB -0.351 29.314 29.762 -0.161 0.000 1.404 77 H HN 0.509 nan 8.280 nan 0.000 0.544 78 A N 0.416 123.221 122.820 -0.025 0.000 1.929 78 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 78 A C 2.557 180.106 177.584 -0.058 0.000 1.176 78 A CA 1.722 53.755 52.037 -0.006 0.000 0.628 78 A CB -0.659 18.346 19.000 0.008 0.000 0.816 78 A HN 0.318 nan 8.150 nan 0.000 0.444 79 T N 0.142 114.605 114.554 -0.152 0.000 2.821 79 T HA -0.115 4.234 4.350 -0.000 0.000 0.267 79 T C 1.984 176.551 174.700 -0.223 0.000 1.046 79 T CA 1.499 63.480 62.100 -0.199 0.000 1.139 79 T CB -0.243 68.457 68.868 -0.280 0.000 0.871 79 T HN 0.268 nan 8.240 nan 0.000 0.454 80 M N 1.376 120.789 119.600 -0.312 0.000 2.086 80 M HA -0.060 4.420 4.480 -0.000 0.000 0.261 80 M C 2.252 178.532 176.300 -0.035 0.000 1.067 80 M CA 1.530 56.675 55.300 -0.259 0.000 1.116 80 M CB -1.041 31.388 32.600 -0.285 0.000 1.348 80 M HN 0.385 nan 8.290 nan 0.000 0.407 81 E N 0.170 120.410 120.200 0.067 0.000 2.110 81 E HA -0.139 4.210 4.350 -0.000 0.000 0.193 81 E C 2.039 178.723 176.600 0.140 0.000 0.988 81 E CA 1.330 57.841 56.400 0.184 0.000 0.804 81 E CB -0.154 29.617 29.700 0.118 0.000 0.745 81 E HN 0.508 nan 8.360 nan 0.000 0.458 82 A N 1.279 124.132 122.820 0.054 0.000 1.969 82 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 82 A C 2.175 179.780 177.584 0.034 0.000 1.169 82 A CA 0.797 52.864 52.037 0.050 0.000 0.635 82 A CB -0.499 18.512 19.000 0.018 0.000 0.810 82 A HN 0.132 nan 8.150 nan 0.000 0.445 83 L N -1.205 119.997 121.223 -0.034 0.000 2.275 83 L HA -0.151 4.188 4.340 -0.000 0.000 0.215 83 L C 2.488 179.313 176.870 -0.074 0.000 1.119 83 L CA 0.761 55.550 54.840 -0.086 0.000 0.790 83 L CB -0.588 41.366 42.059 -0.175 0.000 0.919 83 L HN 0.485 nan 8.230 nan 0.000 0.443 84 H N -0.376 118.692 119.070 -0.003 0.000 2.353 84 H HA -0.089 4.467 4.556 -0.000 0.000 0.300 84 H C 2.176 177.523 175.328 0.032 0.000 1.090 84 H CA 1.599 57.656 56.048 0.014 0.000 1.327 84 H CB -0.123 29.650 29.762 0.018 0.000 1.383 84 H HN 0.352 nan 8.280 nan 0.000 0.508 85 G N 0.065 108.967 108.800 0.170 0.000 2.408 85 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.217 85 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.217 85 G C 1.932 176.910 174.900 0.129 0.000 1.150 85 G CA 0.875 46.060 45.100 0.141 0.000 0.776 85 G HN 0.253 nan 8.290 nan 0.000 0.542 86 V N 1.419 121.388 119.914 0.092 0.000 2.379 86 V HA -0.114 4.006 4.120 -0.000 0.000 0.245 86 V C 3.196 179.315 176.094 0.042 0.000 1.044 86 V CA 2.371 64.708 62.300 0.063 0.000 1.036 86 V CB -0.493 31.337 31.823 0.012 0.000 0.664 86 V HN 0.631 nan 8.190 nan 0.000 0.453 87 T N -2.905 111.660 114.554 0.019 0.000 3.051 87 T HA 0.049 4.399 4.350 -0.000 0.000 0.255 87 T C 0.941 175.666 174.700 0.042 0.000 1.085 87 T CA -0.117 61.988 62.100 0.008 0.000 1.109 87 T CB -0.169 68.676 68.868 -0.038 0.000 0.921 87 T HN 0.383 nan 8.240 nan 0.000 0.488 88 R N 1.319 121.864 120.500 0.075 0.000 3.059 88 R HA -0.109 4.231 4.340 -0.000 0.000 0.251 88 R C 1.121 177.470 176.300 0.082 0.000 0.886 88 R CA 0.341 56.498 56.100 0.094 0.000 0.634 88 R CB -1.846 28.506 30.300 0.087 0.000 1.282 88 R HN 0.838 nan 8.270 nan 0.000 0.487 89 G N -0.797 108.062 108.800 0.098 0.000 3.131 89 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.198 89 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.198 89 G C -0.816 174.118 174.900 0.057 0.000 1.435 89 G CA -0.188 44.959 45.100 0.079 0.000 1.016 89 G HN 0.256 nan 8.290 nan 0.000 0.499 90 E N 0.702 120.919 120.200 0.029 0.000 2.182 90 E HA 0.481 4.831 4.350 -0.000 0.000 0.258 90 E C -0.333 176.253 176.600 -0.022 0.000 0.879 90 E CA -0.689 55.716 56.400 0.008 0.000 0.754 90 E CB 1.468 31.175 29.700 0.011 0.000 1.162 90 E HN 0.431 nan 8.360 nan 0.000 0.419 91 M N 4.512 124.079 119.600 -0.054 0.000 3.709 91 M HA 0.173 4.652 4.480 -0.000 0.000 0.197 91 M C -1.193 175.075 176.300 -0.054 0.000 1.511 91 M CA 0.322 55.566 55.300 -0.093 0.000 1.688 91 M CB -0.478 32.027 32.600 -0.158 0.000 1.109 91 M HN 0.333 nan 8.290 nan 0.000 0.561 92 L N 0.680 121.882 121.223 -0.036 0.000 2.409 92 L HA 0.490 4.830 4.340 -0.000 0.000 0.262 92 L C -0.272 176.581 176.870 -0.027 0.000 0.992 92 L CA -0.693 54.134 54.840 -0.023 0.000 0.817 92 L CB 2.281 44.334 42.059 -0.010 0.000 1.350 92 L HN 0.427 nan 8.230 nan 0.000 0.411 93 L N 0.633 121.840 121.223 -0.027 0.000 3.405 93 L HA 0.365 4.705 4.340 -0.000 0.000 0.176 93 L C 2.133 178.987 176.870 -0.027 0.000 1.340 93 L CA 0.717 55.536 54.840 -0.036 0.000 0.975 93 L CB -0.655 41.374 42.059 -0.050 0.000 1.509 93 L HN 0.808 nan 8.230 nan 0.000 0.646 94 G N 0.453 109.239 108.800 -0.024 0.000 2.469 94 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.219 94 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.219 94 G C 1.704 176.599 174.900 -0.008 0.000 1.150 94 G CA 1.430 46.520 45.100 -0.016 0.000 0.763 94 G HN 0.486 nan 8.290 nan 0.000 0.561 95 S N -0.041 115.658 115.700 -0.002 0.000 2.469 95 S HA 0.100 4.570 4.470 -0.000 0.000 0.238 95 S C 1.728 176.327 174.600 -0.002 0.000 0.998 95 S CA 0.713 58.914 58.200 0.001 0.000 0.957 95 S CB -0.159 63.045 63.200 0.006 0.000 0.764 95 S HN 0.265 nan 8.310 nan 0.000 0.514 96 L N 1.057 122.277 121.223 -0.006 0.000 2.965 96 L HA 0.423 4.763 4.340 -0.000 0.000 0.254 96 L C 0.176 177.040 176.870 -0.010 0.000 1.220 96 L CA -0.413 54.424 54.840 -0.006 0.000 1.023 96 L CB 0.126 42.181 42.059 -0.005 0.000 1.355 96 L HN 0.227 nan 8.230 nan 0.000 0.545 97 L N 1.718 122.934 121.223 -0.012 0.000 3.678 97 L HA -0.250 4.090 4.340 -0.000 0.000 0.425 97 L C 0.364 177.219 176.870 -0.025 0.000 1.240 97 L CA 1.188 56.018 54.840 -0.016 0.000 0.876 97 L CB -1.039 41.013 42.059 -0.011 0.000 1.766 97 L HN 0.665 nan 8.230 nan 0.000 0.917 98 R N -1.761 118.720 120.500 -0.032 0.000 2.808 98 R HA 0.892 5.232 4.340 -0.000 0.000 0.272 98 R C -0.580 175.687 176.300 -0.054 0.000 0.995 98 R CA -0.311 55.761 56.100 -0.047 0.000 0.917 98 R CB 2.061 32.330 30.300 -0.052 0.000 1.217 98 R HN 0.133 nan 8.270 nan 0.000 0.471 99 T N 0.248 114.761 114.554 -0.069 0.000 2.896 99 T HA 0.579 4.929 4.350 -0.000 0.000 0.297 99 T C -1.139 173.506 174.700 -0.091 0.000 1.108 99 T CA -0.530 61.526 62.100 -0.072 0.000 1.004 99 T CB 1.763 70.592 68.868 -0.064 0.000 1.159 99 T HN 0.676 nan 8.240 nan 0.000 0.499 100 V N 0.543 120.403 119.914 -0.090 0.000 2.823 100 V HA 1.012 5.132 4.120 -0.000 0.000 0.312 100 V C 0.111 176.145 176.094 -0.100 0.000 1.072 100 V CA -0.738 61.499 62.300 -0.105 0.000 0.937 100 V CB 1.654 33.418 31.823 -0.098 0.000 1.013 100 V HN 1.175 nan 8.190 nan 0.000 0.430 101 G N 3.874 112.601 108.800 -0.123 0.000 2.660 101 G HA2 0.677 4.637 3.960 -0.000 0.000 0.305 101 G HA3 0.677 4.637 3.960 -0.000 0.000 0.305 101 G C -1.108 173.705 174.900 -0.144 0.000 1.329 101 G CA -0.561 44.470 45.100 -0.115 0.000 1.000 101 G HN 0.771 nan 8.290 nan 0.000 0.514 102 L N 1.241 122.408 121.223 -0.092 0.000 2.323 102 L HA 0.717 5.057 4.340 -0.000 0.000 0.265 102 L C 0.125 176.977 176.870 -0.029 0.000 1.012 102 L CA -1.226 53.566 54.840 -0.081 0.000 0.820 102 L CB 2.818 44.865 42.059 -0.019 0.000 1.334 102 L HN 0.482 nan 8.230 nan 0.000 0.427 103 R N 1.516 121.995 120.500 -0.036 0.000 2.599 103 R HA 0.703 5.043 4.340 -0.000 0.000 0.295 103 R C -1.668 174.660 176.300 0.046 0.000 0.963 103 R CA -0.451 55.613 56.100 -0.059 0.000 0.883 103 R CB 1.606 31.880 30.300 -0.042 0.000 1.171 103 R HN 0.502 nan 8.270 nan 0.000 0.450 104 F N 1.037 120.980 119.950 -0.012 0.000 2.613 104 F HA 0.896 5.423 4.527 -0.000 0.000 0.314 104 F C -1.612 174.189 175.800 0.001 0.000 1.075 104 F CA -1.201 56.797 58.000 -0.005 0.000 0.945 104 F CB 1.804 40.795 39.000 -0.015 0.000 1.310 104 F HN 0.577 nan 8.300 nan 0.000 0.467 105 A N 1.732 124.723 122.820 0.286 0.000 2.422 105 A HA 0.809 5.129 4.320 -0.000 0.000 0.302 105 A C -1.964 175.736 177.584 0.194 0.000 1.041 105 A CA -0.845 51.296 52.037 0.174 0.000 0.708 105 A CB 1.694 20.728 19.000 0.057 0.000 1.257 105 A HN 0.910 nan 8.150 nan 0.000 0.414 106 V N 2.652 122.669 119.914 0.172 0.000 2.531 106 V HA 0.587 4.707 4.120 -0.000 0.000 0.301 106 V C -0.989 175.161 176.094 0.094 0.000 1.034 106 V CA -0.471 61.905 62.300 0.126 0.000 0.865 106 V CB 1.366 33.270 31.823 0.134 0.000 0.995 106 V HN 0.823 nan 8.190 nan 0.000 0.424 107 L N 5.002 126.268 121.223 0.071 0.000 2.365 107 L HA 0.752 5.092 4.340 -0.000 0.000 0.273 107 L C -0.410 176.573 176.870 0.189 0.000 1.000 107 L CA -0.347 54.534 54.840 0.069 0.000 0.819 107 L CB 1.753 43.736 42.059 -0.128 0.000 1.284 107 L HN 0.756 nan 8.230 nan 0.000 0.418 108 R N 3.220 123.920 120.500 0.334 0.000 2.574 108 R HA 0.812 5.152 4.340 -0.000 0.000 0.288 108 R C -0.979 175.644 176.300 0.539 0.000 1.004 108 R CA -0.069 56.259 56.100 0.380 0.000 0.895 108 R CB 1.773 32.212 30.300 0.231 0.000 1.191 108 R HN 0.892 nan 8.270 nan 0.000 0.444 109 G N 1.932 111.035 108.800 0.505 0.000 2.315 109 G HA2 0.005 3.965 3.960 -0.000 0.000 0.294 109 G HA3 0.005 3.965 3.960 -0.000 0.000 0.294 109 G C -1.943 173.083 174.900 0.210 0.000 1.300 109 G CA -0.882 44.300 45.100 0.137 0.000 0.843 109 G HN 0.486 nan 8.290 nan 0.000 0.527 110 N N 1.258 119.917 118.700 -0.068 0.000 2.420 110 N HA 0.457 5.197 4.740 -0.000 0.000 0.249 110 N C -1.450 174.107 175.510 0.078 0.000 1.033 110 N CA -2.074 51.059 53.050 0.138 0.000 0.944 110 N CB 2.011 40.547 38.487 0.082 0.000 1.113 110 N HN 0.211 nan 8.380 nan 0.000 0.502 111 P HA 0.086 nan 4.420 nan 0.000 0.261 111 P C -0.561 176.615 177.300 -0.206 0.000 1.268 111 P CA 0.227 63.348 63.100 0.034 0.000 0.833 111 P CB 0.236 31.872 31.700 -0.106 0.000 1.231 112 Y N 0.461 120.744 120.300 -0.028 0.000 2.432 112 Y HA 0.233 4.783 4.550 -0.000 0.000 0.322 112 Y C 2.086 178.008 175.900 0.037 0.000 1.246 112 Y CA -0.460 57.632 58.100 -0.014 0.000 1.268 112 Y CB 0.710 39.133 38.460 -0.061 0.000 1.276 112 Y HN -0.221 nan 8.280 nan 0.000 0.499 113 E N 0.024 120.370 120.200 0.243 0.000 2.150 113 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 113 E C 0.280 176.952 176.600 0.120 0.000 0.985 113 E CA 0.816 57.340 56.400 0.205 0.000 0.814 113 E CB 0.116 29.946 29.700 0.216 0.000 0.752 113 E HN 0.309 nan 8.360 nan 0.000 0.466 114 S N 0.997 116.778 115.700 0.134 0.000 2.465 114 S HA -0.007 4.463 4.470 -0.000 0.000 0.279 114 S C 0.921 175.567 174.600 0.077 0.000 1.201 114 S CA -0.457 57.792 58.200 0.081 0.000 1.053 114 S CB 1.052 64.287 63.200 0.059 0.000 0.953 114 S HN 0.070 nan 8.310 nan 0.000 0.488 115 E N 4.303 124.529 120.200 0.043 0.000 2.265 115 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 115 E C 1.776 178.404 176.600 0.046 0.000 0.996 115 E CA 1.078 57.498 56.400 0.033 0.000 0.832 115 E CB -0.193 29.511 29.700 0.006 0.000 0.756 115 E HN 0.815 nan 8.360 nan 0.000 0.491 116 A N 0.895 123.739 122.820 0.040 0.000 2.121 116 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 116 A C 1.757 179.372 177.584 0.050 0.000 1.154 116 A CA 0.724 52.781 52.037 0.033 0.000 0.679 116 A CB -0.186 18.824 19.000 0.016 0.000 0.795 116 A HN 0.070 nan 8.150 nan 0.000 0.458 117 E N -0.213 120.036 120.200 0.082 0.000 2.472 117 E HA 0.129 4.479 4.350 -0.000 0.000 0.200 117 E C 1.426 178.198 176.600 0.286 0.000 1.046 117 E CA 0.610 57.097 56.400 0.146 0.000 0.871 117 E CB -0.712 29.022 29.700 0.056 0.000 0.806 117 E HN 0.682 nan 8.360 nan 0.000 0.533 118 G N 1.608 110.521 108.800 0.187 0.000 2.641 118 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.254 118 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.254 118 G C -0.471 174.596 174.900 0.278 0.000 1.315 118 G CA -0.022 45.172 45.100 0.156 0.000 0.907 118 G HN 0.188 nan 8.290 nan 0.000 0.572 119 D N -0.452 120.052 120.400 0.173 0.000 2.283 119 D HA 0.625 5.265 4.640 -0.000 0.000 0.248 119 D C -0.097 176.327 176.300 0.206 0.000 1.072 119 D CA 0.329 54.472 54.000 0.238 0.000 0.929 119 D CB 0.811 41.687 40.800 0.127 0.000 1.182 119 D HN 0.420 nan 8.370 nan 0.000 0.433 120 W N 0.606 122.028 121.300 0.202 0.000 2.992 120 W HA 0.627 5.287 4.660 -0.000 0.000 0.342 120 W C -0.543 176.092 176.519 0.193 0.000 1.176 120 W CA -0.757 56.718 57.345 0.218 0.000 1.118 120 W CB 1.202 30.835 29.460 0.288 0.000 1.457 120 W HN 0.082 nan 8.180 nan 0.000 0.573 121 I N 1.523 122.312 120.570 0.365 0.000 2.686 121 I HA 0.764 4.934 4.170 -0.000 0.000 0.295 121 I C -1.204 175.036 176.117 0.205 0.000 1.114 121 I CA -0.875 60.569 61.300 0.240 0.000 1.038 121 I CB 1.511 39.590 38.000 0.131 0.000 1.238 121 I HN 0.489 nan 8.210 nan 0.000 0.420 122 A N 6.564 129.473 122.820 0.148 0.000 2.371 122 A HA 0.790 5.109 4.320 -0.000 0.000 0.311 122 A C -1.633 175.994 177.584 0.072 0.000 1.068 122 A CA -0.485 51.612 52.037 0.101 0.000 0.744 122 A CB 1.775 20.810 19.000 0.059 0.000 1.239 122 A HN 0.415 nan 8.150 nan 0.000 0.435 123 V N 2.205 122.155 119.914 0.061 0.000 2.409 123 V HA 0.557 4.676 4.120 -0.000 0.000 0.291 123 V C -0.107 176.025 176.094 0.064 0.000 1.020 123 V CA -0.281 62.048 62.300 0.048 0.000 0.848 123 V CB 1.572 33.394 31.823 -0.001 0.000 0.990 123 V HN 0.894 nan 8.190 nan 0.000 0.430 124 S N 6.213 121.968 115.700 0.092 0.000 2.500 124 S HA 0.806 5.276 4.470 -0.000 0.000 0.301 124 S C -0.716 173.969 174.600 0.142 0.000 1.092 124 S CA -0.582 57.685 58.200 0.112 0.000 1.030 124 S CB 1.479 64.738 63.200 0.099 0.000 1.031 124 S HN 0.514 nan 8.310 nan 0.000 0.483 125 L N 3.287 124.592 121.223 0.136 0.000 2.386 125 L HA 0.661 5.001 4.340 -0.000 0.000 0.271 125 L C -1.362 175.558 176.870 0.085 0.000 0.993 125 L CA -0.920 53.989 54.840 0.114 0.000 0.819 125 L CB 1.528 43.625 42.059 0.064 0.000 1.294 125 L HN 0.709 nan 8.230 nan 0.000 0.414 126 Y N 1.657 121.873 120.300 -0.141 0.000 2.441 126 Y HA 0.795 5.345 4.550 -0.000 0.000 0.334 126 Y C -0.275 175.458 175.900 -0.277 0.000 1.061 126 Y CA -0.247 57.621 58.100 -0.387 0.000 1.032 126 Y CB 2.178 40.359 38.460 -0.466 0.000 1.266 126 Y HN 0.693 nan 8.280 nan 0.000 0.441 127 G N 2.039 110.059 108.800 -1.301 0.000 2.498 127 G HA2 0.451 4.411 3.960 -0.000 0.000 0.181 127 G HA3 0.451 4.411 3.960 -0.000 0.000 0.181 127 G C -1.197 173.291 174.900 -0.687 0.000 1.169 127 G CA -0.196 44.349 45.100 -0.924 0.000 0.992 127 G HN 1.040 nan 8.290 nan 0.000 0.490 128 T N -1.773 112.554 114.554 -0.377 0.000 2.906 128 T HA 0.783 5.133 4.350 -0.000 0.000 0.295 128 T C -0.845 173.728 174.700 -0.212 0.000 1.061 128 T CA -0.594 61.353 62.100 -0.254 0.000 1.000 128 T CB 2.204 70.958 68.868 -0.190 0.000 1.103 128 T HN 1.221 nan 8.240 nan 0.000 0.486 129 I N 0.364 120.789 120.570 -0.241 0.000 2.686 129 I HA 0.744 4.914 4.170 -0.000 0.000 0.295 129 I C -0.201 175.732 176.117 -0.305 0.000 1.114 129 I CA -0.239 60.919 61.300 -0.237 0.000 1.038 129 I CB 1.668 39.541 38.000 -0.211 0.000 1.238 129 I HN 1.201 nan 8.210 nan 0.000 0.420 130 G N 3.979 112.658 108.800 -0.201 0.000 2.341 130 G HA2 0.570 4.530 3.960 -0.000 0.000 0.299 130 G HA3 0.570 4.530 3.960 -0.000 0.000 0.299 130 G C -1.551 173.290 174.900 -0.098 0.000 1.274 130 G CA -0.158 44.841 45.100 -0.168 0.000 0.853 130 G HN 0.885 nan 8.290 nan 0.000 0.493 131 A N 0.232 123.011 122.820 -0.068 0.000 2.346 131 A HA 0.674 4.994 4.320 -0.000 0.000 0.252 131 A C -1.817 175.740 177.584 -0.045 0.000 1.089 131 A CA -0.779 51.231 52.037 -0.045 0.000 0.797 131 A CB 0.022 19.004 19.000 -0.029 0.000 1.047 131 A HN 0.463 nan 8.150 nan 0.000 0.494 132 P HA 0.370 nan 4.420 nan 0.000 0.237 132 P C -1.065 176.218 177.300 -0.028 0.000 1.788 132 P CA 0.702 63.781 63.100 -0.035 0.000 1.061 132 P CB -0.567 31.115 31.700 -0.029 0.000 1.967 133 I N 0.469 121.020 120.570 -0.030 0.000 2.690 133 I HA 0.165 4.334 4.170 -0.000 0.000 0.286 133 I C 0.270 176.371 176.117 -0.027 0.000 1.313 133 I CA -0.945 60.340 61.300 -0.024 0.000 1.070 133 I CB 2.599 40.589 38.000 -0.018 0.000 1.323 133 I HN -0.033 nan 8.210 nan 0.000 0.432 134 K N 4.079 124.463 120.400 -0.026 0.000 2.550 134 K HA 0.149 4.469 4.320 -0.000 0.000 0.280 134 K C 1.190 177.778 176.600 -0.021 0.000 0.987 134 K CA 1.885 58.156 56.287 -0.026 0.000 1.048 134 K CB 0.347 32.834 32.500 -0.023 0.000 0.879 134 K HN 0.945 nan 8.250 nan 0.000 0.491 135 G N 3.301 112.088 108.800 -0.022 0.000 2.383 135 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.229 135 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.229 135 G C 0.238 175.132 174.900 -0.010 0.000 1.089 135 G CA 0.123 45.215 45.100 -0.012 0.000 0.640 135 G HN 0.559 nan 8.290 nan 0.000 0.510 136 L N 2.707 123.920 121.223 -0.017 0.000 2.391 136 L HA 0.468 4.808 4.340 -0.000 0.000 0.249 136 L C 0.698 177.546 176.870 -0.037 0.000 1.308 136 L CA 0.345 55.176 54.840 -0.014 0.000 1.209 136 L CB -0.612 41.438 42.059 -0.015 0.000 1.401 136 L HN 0.677 nan 8.230 nan 0.000 0.416 137 E N 0.461 120.642 120.200 -0.032 0.000 2.429 137 E HA 0.564 4.914 4.350 -0.000 0.000 0.280 137 E C -1.408 175.183 176.600 -0.015 0.000 1.068 137 E CA -0.993 55.351 56.400 -0.093 0.000 0.837 137 E CB 1.767 31.403 29.700 -0.108 0.000 1.357 137 E HN 0.333 nan 8.360 nan 0.000 0.455 138 H N -1.658 117.405 119.070 -0.013 0.000 2.990 138 H HA 0.479 5.035 4.556 -0.000 0.000 0.343 138 H C -1.028 174.294 175.328 -0.009 0.000 1.270 138 H CA -0.984 55.067 56.048 0.005 0.000 1.118 138 H CB 0.695 30.473 29.762 0.027 0.000 1.861 138 H HN 0.521 nan 8.280 nan 0.000 0.544 139 E N -0.088 120.293 120.200 0.302 0.000 2.425 139 E HA 0.360 4.710 4.350 -0.000 0.000 0.258 139 E C -0.473 176.297 176.600 0.284 0.000 1.151 139 E CA 0.268 56.778 56.400 0.182 0.000 0.958 139 E CB 0.629 30.518 29.700 0.314 0.000 0.968 139 E HN 0.581 nan 8.360 nan 0.000 0.451 140 T N 1.112 115.705 114.554 0.065 0.000 3.041 140 T HA 0.529 4.879 4.350 -0.000 0.000 0.321 140 T C -1.895 172.856 174.700 0.085 0.000 1.184 140 T CA -0.628 61.569 62.100 0.162 0.000 1.050 140 T CB 0.349 69.237 68.868 0.032 0.000 1.159 140 T HN 0.287 nan 8.240 nan 0.000 0.469 141 F N 1.400 121.427 119.950 0.128 0.000 2.603 141 F HA 0.854 5.381 4.527 -0.000 0.000 0.317 141 F C 0.727 176.583 175.800 0.094 0.000 1.066 141 F CA -0.565 57.526 58.000 0.151 0.000 0.941 141 F CB 2.773 41.868 39.000 0.157 0.000 1.291 141 F HN 0.826 nan 8.300 nan 0.000 0.472 142 G N 0.634 109.608 108.800 0.290 0.000 2.761 142 G HA2 0.571 4.531 3.960 -0.000 0.000 0.296 142 G HA3 0.571 4.531 3.960 -0.000 0.000 0.296 142 G C -2.532 172.456 174.900 0.148 0.000 1.416 142 G CA -0.647 44.559 45.100 0.177 0.000 1.105 142 G HN 0.532 nan 8.290 nan 0.000 0.565 143 V N 0.917 120.903 119.914 0.120 0.000 2.577 143 V HA 0.871 4.991 4.120 -0.000 0.000 0.303 143 V C 0.469 176.611 176.094 0.081 0.000 1.042 143 V CA -0.247 62.110 62.300 0.094 0.000 0.872 143 V CB 1.923 33.796 31.823 0.083 0.000 0.998 143 V HN 1.169 nan 8.190 nan 0.000 0.423 144 G N 4.473 113.316 108.800 0.073 0.000 2.513 144 G HA2 0.817 4.777 3.960 -0.000 0.000 0.317 144 G HA3 0.817 4.777 3.960 -0.000 0.000 0.317 144 G C -1.227 173.731 174.900 0.096 0.000 1.277 144 G CA -0.507 44.640 45.100 0.077 0.000 0.955 144 G HN 0.580 nan 8.290 nan 0.000 0.484 145 I N 1.730 122.379 120.570 0.132 0.000 2.498 145 I HA 0.430 4.599 4.170 -0.000 0.000 0.290 145 I C -0.827 175.449 176.117 0.265 0.000 1.032 145 I CA -0.899 60.523 61.300 0.204 0.000 1.073 145 I CB 2.646 40.772 38.000 0.211 0.000 1.251 145 I HN 0.403 nan 8.210 nan 0.000 0.426 146 N N 2.659 121.534 118.700 0.291 0.000 2.591 146 N HA 0.361 5.101 4.740 -0.000 0.000 0.263 146 N C -1.237 174.279 175.510 0.010 0.000 1.308 146 N CA -0.779 52.367 53.050 0.161 0.000 0.837 146 N CB 1.430 39.907 38.487 -0.018 0.000 1.548 146 N HN 0.602 nan 8.380 nan 0.000 0.493 147 H N 0.691 119.484 119.070 -0.463 0.000 2.525 147 H HA 0.559 5.115 4.556 -0.000 0.000 0.339 147 H C 0.108 175.173 175.328 -0.437 0.000 1.109 147 H CA -0.523 54.922 56.048 -1.005 0.000 1.352 147 H CB 0.905 29.825 29.762 -1.404 0.000 1.461 147 H HN 0.257 nan 8.280 nan 0.000 0.533 148 I N 0.000 120.372 120.570 -0.330 0.000 2.984 148 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 148 I CA 0.000 61.195 61.300 -0.175 0.000 1.566 148 I CB 0.000 37.962 38.000 -0.063 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494