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 3inq_1_A DATA FIRST_RESID 3 DATA SEQUENCE QSNRELVVDF LSYKLSQKGY SWSQXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX MAAVKQALRE AGDEFELRYR DATA SEQUENCE RAFSDLTSQL HITPGTAYQS FEQVVNELFR DGVNWGRIVA FFSFGGALCV DATA SEQUENCE ESVDKEMQVL VSRIAAWMAT YLNDHLEPWI QENGGWDTFV ELYG 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.996 176.000 -0.007 0.000 1.003 3 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 3 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 4 S N 0.769 116.462 115.700 -0.011 0.000 2.359 4 S HA -0.157 4.282 4.470 -0.052 0.000 0.222 4 S C 1.314 175.900 174.600 -0.023 0.000 1.038 4 S CA 2.044 60.234 58.200 -0.016 0.000 1.051 4 S CB -0.345 62.845 63.200 -0.016 0.000 0.944 4 S HN 0.391 nan 8.310 nan 0.000 0.433 5 N N 0.706 119.393 118.700 -0.023 0.000 2.223 5 N HA -0.080 4.629 4.740 -0.052 0.000 0.185 5 N C 1.774 177.262 175.510 -0.037 0.000 1.016 5 N CA 0.889 53.920 53.050 -0.031 0.000 0.863 5 N CB -0.358 38.113 38.487 -0.027 0.000 0.983 5 N HN 0.245 nan 8.380 nan 0.000 0.429 6 R N 1.511 121.994 120.500 -0.028 0.000 2.075 6 R HA 0.021 4.330 4.340 -0.052 0.000 0.232 6 R C 1.706 177.970 176.300 -0.060 0.000 1.126 6 R CA 1.355 57.435 56.100 -0.033 0.000 0.963 6 R CB -0.223 30.073 30.300 -0.007 0.000 0.858 6 R HN 0.276 nan 8.270 nan 0.000 0.435 7 E N -0.254 119.919 120.200 -0.046 0.000 2.106 7 E HA -0.150 4.169 4.350 -0.052 0.000 0.192 7 E C 1.699 178.258 176.600 -0.068 0.000 0.984 7 E CA 0.989 57.355 56.400 -0.056 0.000 0.806 7 E CB -0.118 29.563 29.700 -0.032 0.000 0.750 7 E HN 0.126 nan 8.360 nan 0.000 0.458 8 L N 0.493 121.686 121.223 -0.051 0.000 1.994 8 L HA -0.176 4.133 4.340 -0.052 0.000 0.208 8 L C 2.258 179.108 176.870 -0.033 0.000 1.071 8 L CA 1.393 56.213 54.840 -0.034 0.000 0.745 8 L CB -0.649 41.387 42.059 -0.037 0.000 0.892 8 L HN 0.007 nan 8.230 nan 0.000 0.431 9 V N -1.181 118.691 119.914 -0.070 0.000 2.282 9 V HA -0.342 3.747 4.120 -0.052 0.000 0.249 9 V C 2.502 178.478 176.094 -0.196 0.000 1.057 9 V CA 1.867 64.112 62.300 -0.092 0.000 1.032 9 V CB -0.627 31.134 31.823 -0.103 0.000 0.645 9 V HN 0.311 nan 8.190 nan 0.000 0.447 10 V N 0.237 119.953 119.914 -0.331 0.000 2.343 10 V HA -0.305 3.784 4.120 -0.052 0.000 0.247 10 V C 2.248 178.078 176.094 -0.440 0.000 1.051 10 V CA 2.463 64.361 62.300 -0.671 0.000 1.036 10 V CB -0.707 30.749 31.823 -0.612 0.000 0.654 10 V HN 0.707 nan 8.190 nan 0.000 0.451 11 D N -0.695 119.588 120.400 -0.195 0.000 2.097 11 D HA -0.247 4.362 4.640 -0.052 0.000 0.195 11 D C 1.963 178.259 176.300 -0.008 0.000 0.989 11 D CA 1.453 55.399 54.000 -0.089 0.000 0.827 11 D CB -0.161 40.614 40.800 -0.042 0.000 0.966 11 D HN 0.372 nan 8.370 nan 0.000 0.456 12 F N 0.492 120.391 119.950 -0.085 0.000 2.146 12 F HA 0.011 4.492 4.527 -0.078 0.000 0.298 12 F C 1.839 177.660 175.800 0.035 0.000 1.096 12 F CA 1.045 59.053 58.000 0.012 0.000 1.275 12 F CB -0.046 38.950 39.000 -0.006 0.000 1.008 12 F HN -0.005 nan 8.300 nan 0.000 0.480 13 L N -0.838 120.448 121.223 0.106 0.000 2.093 13 L HA -0.199 4.110 4.340 -0.052 0.000 0.208 13 L C 2.460 179.339 176.870 0.015 0.000 1.085 13 L CA 1.243 56.112 54.840 0.048 0.000 0.755 13 L CB -0.937 41.116 42.059 -0.010 0.000 0.904 13 L HN 0.062 nan 8.230 nan 0.000 0.435 14 S N -0.877 114.802 115.700 -0.035 0.000 2.368 14 S HA -0.225 4.214 4.470 -0.052 0.000 0.225 14 S C 1.858 176.504 174.600 0.077 0.000 1.030 14 S CA 1.218 59.467 58.200 0.082 0.000 0.999 14 S CB -0.418 62.811 63.200 0.049 0.000 0.844 14 S HN 0.386 nan 8.310 nan 0.000 0.459 15 Y N 2.756 122.968 120.300 -0.146 0.000 2.114 15 Y HA -0.099 4.439 4.550 -0.020 0.000 0.284 15 Y C 2.080 177.854 175.900 -0.209 0.000 1.143 15 Y CA 1.403 59.384 58.100 -0.198 0.000 1.135 15 Y CB -0.362 37.912 38.460 -0.309 0.000 0.980 15 Y HN -0.026 nan 8.280 nan 0.000 0.499 16 K N 0.415 120.572 120.400 -0.405 0.000 2.097 16 K HA -0.142 4.147 4.320 -0.052 0.000 0.206 16 K C 2.297 178.785 176.600 -0.187 0.000 1.049 16 K CA 1.440 57.487 56.287 -0.400 0.000 0.933 16 K CB -0.886 31.454 32.500 -0.267 0.000 0.717 16 K HN 0.417 nan 8.250 nan 0.000 0.442 17 L N 1.394 122.593 121.223 -0.040 0.000 2.017 17 L HA -0.208 4.101 4.340 -0.052 0.000 0.208 17 L C 2.618 179.498 176.870 0.017 0.000 1.073 17 L CA 1.698 56.590 54.840 0.088 0.000 0.745 17 L CB -0.695 41.479 42.059 0.193 0.000 0.894 17 L HN 0.232 nan 8.230 nan 0.000 0.432 18 S N -0.840 114.846 115.700 -0.023 0.000 2.400 18 S HA -0.272 4.167 4.470 -0.052 0.000 0.232 18 S C 1.844 176.368 174.600 -0.127 0.000 1.025 18 S CA 1.125 59.303 58.200 -0.038 0.000 0.993 18 S CB -0.453 62.754 63.200 0.011 0.000 0.808 18 S HN 0.479 nan 8.310 nan 0.000 0.478 19 Q N 0.465 120.128 119.800 -0.229 0.000 2.291 19 Q HA 0.040 4.349 4.340 -0.052 0.000 0.206 19 Q C 1.211 177.082 176.000 -0.216 0.000 0.976 19 Q CA 0.892 56.543 55.803 -0.254 0.000 0.875 19 Q CB 0.007 28.524 28.738 -0.367 0.000 0.927 19 Q HN 0.423 nan 8.270 nan 0.000 0.450 20 K N -1.212 119.038 120.400 -0.250 0.000 2.373 20 K HA 0.181 4.470 4.320 -0.052 0.000 0.202 20 K C 0.737 177.005 176.600 -0.553 0.000 1.025 20 K CA 0.598 56.657 56.287 -0.379 0.000 1.115 20 K CB 1.295 33.546 32.500 -0.414 0.000 0.858 20 K HN 0.266 nan 8.250 nan 0.000 0.525 21 G N 1.179 109.783 108.800 -0.327 0.000 2.143 21 G HA2 -0.278 3.652 3.960 -0.052 0.000 0.249 21 G HA3 -0.278 3.652 3.960 -0.052 0.000 0.249 21 G C -0.182 174.647 174.900 -0.118 0.000 0.981 21 G CA 0.152 45.112 45.100 -0.234 0.000 0.665 21 G HN 0.162 nan 8.290 nan 0.000 0.528 22 Y N 0.714 121.004 120.300 -0.015 0.000 2.593 22 Y HA 0.794 5.310 4.550 -0.056 0.000 0.330 22 Y C 0.876 176.788 175.900 0.020 0.000 1.223 22 Y CA -1.463 56.637 58.100 -0.000 0.000 1.350 22 Y CB 1.549 40.012 38.460 0.005 0.000 1.499 22 Y HN 0.678 nan 8.280 nan 0.000 0.554 23 S N -0.588 115.246 115.700 0.223 0.000 2.537 23 S HA 0.158 4.597 4.470 -0.052 0.000 0.270 23 S C -0.192 174.514 174.600 0.176 0.000 1.142 23 S CA -1.064 57.239 58.200 0.172 0.000 0.870 23 S CB 0.852 64.121 63.200 0.116 0.000 1.112 23 S HN 0.963 nan 8.310 nan 0.000 0.466 24 W N 3.257 124.582 121.300 0.041 0.000 2.381 24 W HA 0.142 4.799 4.660 -0.006 0.000 0.301 24 W C 0.147 176.680 176.519 0.024 0.000 1.205 24 W CA 1.380 58.745 57.345 0.033 0.000 1.285 24 W CB -0.325 29.159 29.460 0.039 0.000 1.133 24 W HN 1.035 nan 8.180 nan 0.000 0.521 25 S N -0.423 115.229 115.700 -0.079 0.000 2.615 25 S HA 0.270 4.709 4.470 -0.052 0.000 0.269 25 S C -0.686 173.904 174.600 -0.017 0.000 1.161 25 S CA -0.933 57.156 58.200 -0.186 0.000 0.817 25 S CB 2.126 65.210 63.200 -0.193 0.000 1.131 25 S HN 0.077 nan 8.310 nan 0.000 0.467 84 A N 1.017 123.913 122.820 0.128 0.000 1.908 84 A HA 0.211 4.500 4.320 -0.052 0.000 0.218 84 A C 2.179 179.819 177.584 0.093 0.000 1.181 84 A CA 2.961 55.083 52.037 0.141 0.000 0.627 84 A CB -1.331 17.831 19.000 0.269 0.000 0.818 84 A HN 0.912 nan 8.150 nan 0.000 0.445 85 A N -0.573 122.298 122.820 0.085 0.000 1.902 85 A HA -0.011 4.278 4.320 -0.052 0.000 0.217 85 A C 2.248 179.868 177.584 0.060 0.000 1.181 85 A CA 1.861 53.938 52.037 0.066 0.000 0.623 85 A CB -0.986 18.046 19.000 0.054 0.000 0.818 85 A HN 0.418 nan 8.150 nan 0.000 0.443 86 V N 0.276 120.221 119.914 0.052 0.000 2.255 86 V HA -0.325 3.764 4.120 -0.052 0.000 0.247 86 V C 2.443 178.507 176.094 -0.050 0.000 1.051 86 V CA 2.453 64.773 62.300 0.033 0.000 1.018 86 V CB -0.849 30.939 31.823 -0.058 0.000 0.641 86 V HN 0.564 nan 8.190 nan 0.000 0.445 87 K N -0.242 120.108 120.400 -0.084 0.000 2.015 87 K HA -0.331 3.958 4.320 -0.052 0.000 0.216 87 K C 2.326 178.908 176.600 -0.030 0.000 1.052 87 K CA 2.241 58.472 56.287 -0.094 0.000 0.937 87 K CB -0.344 32.127 32.500 -0.048 0.000 0.719 87 K HN 0.340 nan 8.250 nan 0.000 0.446 88 Q N 0.696 120.508 119.800 0.019 0.000 2.050 88 Q HA -0.112 4.197 4.340 -0.052 0.000 0.202 88 Q C 1.907 177.940 176.000 0.056 0.000 0.980 88 Q CA 2.044 57.872 55.803 0.042 0.000 0.840 88 Q CB -0.382 28.389 28.738 0.056 0.000 0.898 88 Q HN 0.346 nan 8.270 nan 0.000 0.424 89 A N -0.070 122.796 122.820 0.077 0.000 1.933 89 A HA -0.142 4.147 4.320 -0.052 0.000 0.218 89 A C 1.993 179.729 177.584 0.253 0.000 1.175 89 A CA 1.504 53.608 52.037 0.113 0.000 0.628 89 A CB -0.766 18.270 19.000 0.060 0.000 0.814 89 A HN 0.462 nan 8.150 nan 0.000 0.444 90 L N -0.238 121.122 121.223 0.228 0.000 2.072 90 L HA -0.064 4.245 4.340 -0.052 0.000 0.205 90 L C 2.413 179.313 176.870 0.050 0.000 1.079 90 L CA 1.763 56.670 54.840 0.112 0.000 0.752 90 L CB -0.629 41.248 42.059 -0.304 0.000 0.906 90 L HN 0.338 nan 8.230 nan 0.000 0.436 91 R N -0.282 120.229 120.500 0.019 0.000 2.096 91 R HA -0.201 4.108 4.340 -0.052 0.000 0.240 91 R C 2.139 178.479 176.300 0.067 0.000 1.139 91 R CA 2.074 58.193 56.100 0.032 0.000 0.952 91 R CB -0.437 29.878 30.300 0.026 0.000 0.854 91 R HN 0.536 nan 8.270 nan 0.000 0.436 92 E N 0.231 120.479 120.200 0.080 0.000 2.072 92 E HA -0.141 4.178 4.350 -0.052 0.000 0.191 92 E C 2.074 178.741 176.600 0.112 0.000 0.985 92 E CA 1.047 57.496 56.400 0.082 0.000 0.801 92 E CB -0.120 29.619 29.700 0.064 0.000 0.750 92 E HN 0.365 nan 8.360 nan 0.000 0.452 93 A N 1.309 124.228 122.820 0.165 0.000 1.933 93 A HA -0.116 4.173 4.320 -0.052 0.000 0.218 93 A C 2.402 180.109 177.584 0.206 0.000 1.175 93 A CA 1.735 53.900 52.037 0.213 0.000 0.628 93 A CB -1.170 18.055 19.000 0.374 0.000 0.814 93 A HN 0.359 nan 8.150 nan 0.000 0.444 94 G N -0.113 108.787 108.800 0.167 0.000 2.433 94 G HA2 -0.257 3.672 3.960 -0.052 0.000 0.216 94 G HA3 -0.257 3.672 3.960 -0.052 0.000 0.216 94 G C 1.172 176.150 174.900 0.130 0.000 1.186 94 G CA 1.167 46.363 45.100 0.159 0.000 0.779 94 G HN 0.451 nan 8.290 nan 0.000 0.543 95 D N 0.193 120.645 120.400 0.085 0.000 2.133 95 D HA -0.109 4.500 4.640 -0.052 0.000 0.195 95 D C 2.192 178.518 176.300 0.043 0.000 0.997 95 D CA 1.186 55.213 54.000 0.044 0.000 0.840 95 D CB -0.179 40.647 40.800 0.044 0.000 0.947 95 D HN 0.533 nan 8.370 nan 0.000 0.452 96 E N -0.656 119.600 120.200 0.093 0.000 2.112 96 E HA -0.116 4.203 4.350 -0.052 0.000 0.190 96 E C 2.032 178.707 176.600 0.125 0.000 0.979 96 E CA 0.098 56.552 56.400 0.090 0.000 0.814 96 E CB -0.134 29.629 29.700 0.106 0.000 0.762 96 E HN 0.224 nan 8.360 nan 0.000 0.460 97 F N 1.970 121.950 119.950 0.051 0.000 2.091 97 F HA -0.232 4.263 4.527 -0.054 0.000 0.299 97 F C 1.948 177.764 175.800 0.025 0.000 1.103 97 F CA 1.961 60.018 58.000 0.096 0.000 1.228 97 F CB 0.061 39.079 39.000 0.030 0.000 0.984 97 F HN 0.009 nan 8.300 nan 0.000 0.477 98 E N 0.066 120.105 120.200 -0.269 0.000 2.153 98 E HA -0.223 4.096 4.350 -0.052 0.000 0.194 98 E C 1.956 178.379 176.600 -0.295 0.000 0.988 98 E CA 1.306 57.371 56.400 -0.558 0.000 0.811 98 E CB -0.282 29.083 29.700 -0.558 0.000 0.746 98 E HN 0.454 nan 8.360 nan 0.000 0.466 99 L N 0.916 122.041 121.223 -0.163 0.000 2.068 99 L HA -0.062 4.247 4.340 -0.052 0.000 0.204 99 L C 2.017 178.791 176.870 -0.159 0.000 1.076 99 L CA 1.594 56.369 54.840 -0.109 0.000 0.753 99 L CB -0.092 41.932 42.059 -0.058 0.000 0.910 99 L HN -0.145 nan 8.230 nan 0.000 0.439 100 R N -1.413 118.969 120.500 -0.196 0.000 2.092 100 R HA -0.100 4.209 4.340 -0.052 0.000 0.231 100 R C 0.264 176.165 176.300 -0.664 0.000 1.119 100 R CA 1.424 57.293 56.100 -0.386 0.000 0.970 100 R CB -0.278 29.799 30.300 -0.371 0.000 0.864 100 R HN 0.392 nan 8.270 nan 0.000 0.440 101 Y N 0.875 120.964 120.300 -0.353 0.000 2.525 101 Y HA 0.241 4.759 4.550 -0.053 0.000 0.365 101 Y C 1.211 176.961 175.900 -0.250 0.000 0.929 101 Y CA -0.782 57.113 58.100 -0.342 0.000 1.196 101 Y CB 0.166 38.325 38.460 -0.502 0.000 1.232 101 Y HN -0.012 nan 8.280 nan 0.000 0.613 102 R N 0.031 120.493 120.500 -0.063 0.000 2.066 102 R HA -0.092 4.217 4.340 -0.052 0.000 0.232 102 R C 1.464 177.834 176.300 0.116 0.000 1.131 102 R CA 1.153 57.289 56.100 0.059 0.000 0.955 102 R CB -0.290 30.028 30.300 0.030 0.000 0.851 102 R HN 0.347 nan 8.270 nan 0.000 0.432 103 R N 1.123 121.656 120.500 0.055 0.000 2.080 103 R HA -0.083 4.226 4.340 -0.052 0.000 0.236 103 R C 2.574 178.919 176.300 0.075 0.000 1.137 103 R CA 1.733 57.864 56.100 0.053 0.000 0.943 103 R CB -0.627 29.690 30.300 0.028 0.000 0.846 103 R HN 0.378 nan 8.270 nan 0.000 0.431 104 A N 1.164 124.045 122.820 0.101 0.000 1.898 104 A HA -0.170 4.119 4.320 -0.052 0.000 0.216 104 A C 2.035 179.715 177.584 0.160 0.000 1.181 104 A CA 1.006 53.110 52.037 0.111 0.000 0.620 104 A CB -0.767 18.314 19.000 0.134 0.000 0.819 104 A HN 0.406 nan 8.150 nan 0.000 0.442 105 F N 1.522 121.471 119.950 -0.001 0.000 2.087 105 F HA -0.316 4.180 4.527 -0.052 0.000 0.299 105 F C 2.562 178.406 175.800 0.074 0.000 1.100 105 F CA 1.925 59.953 58.000 0.047 0.000 1.226 105 F CB -0.059 38.932 39.000 -0.015 0.000 0.983 105 F HN 0.269 nan 8.300 nan 0.000 0.479 106 S N 0.387 116.063 115.700 -0.040 0.000 2.359 106 S HA -0.244 4.195 4.470 -0.052 0.000 0.224 106 S C 1.432 175.986 174.600 -0.078 0.000 1.035 106 S CA 1.514 59.633 58.200 -0.134 0.000 1.018 106 S CB -0.598 62.572 63.200 -0.049 0.000 0.876 106 S HN 0.478 nan 8.310 nan 0.000 0.448 107 D N 1.493 121.881 120.400 -0.021 0.000 2.116 107 D HA -0.088 4.521 4.640 -0.052 0.000 0.193 107 D C 1.898 178.182 176.300 -0.026 0.000 0.998 107 D CA 0.781 54.770 54.000 -0.018 0.000 0.836 107 D CB -0.532 40.264 40.800 -0.007 0.000 0.951 107 D HN 0.246 nan 8.370 nan 0.000 0.449 108 L N 0.698 121.912 121.223 -0.016 0.000 2.083 108 L HA -0.153 4.156 4.340 -0.052 0.000 0.209 108 L C 2.365 179.266 176.870 0.051 0.000 1.083 108 L CA 1.685 56.493 54.840 -0.054 0.000 0.752 108 L CB -0.367 41.656 42.059 -0.059 0.000 0.899 108 L HN 0.209 nan 8.230 nan 0.000 0.433 109 T N -4.847 109.742 114.554 0.059 0.000 3.067 109 T HA -0.044 4.275 4.350 -0.052 0.000 0.261 109 T C 1.512 176.248 174.700 0.061 0.000 1.110 109 T CA 0.706 62.870 62.100 0.107 0.000 1.113 109 T CB -0.207 68.562 68.868 -0.165 0.000 0.917 109 T HN 0.415 nan 8.240 nan 0.000 0.499 110 S N 1.232 116.939 115.700 0.012 0.000 2.597 110 S HA 0.106 4.545 4.470 -0.052 0.000 0.224 110 S C 1.438 176.052 174.600 0.024 0.000 0.955 110 S CA -0.431 57.774 58.200 0.009 0.000 0.933 110 S CB -0.355 62.832 63.200 -0.021 0.000 0.788 110 S HN 0.789 nan 8.310 nan 0.000 0.488 111 Q N 0.855 120.685 119.800 0.051 0.000 2.172 111 Q HA 0.465 4.774 4.340 -0.052 0.000 0.217 111 Q C -0.309 175.750 176.000 0.099 0.000 0.832 111 Q CA -0.322 55.504 55.803 0.037 0.000 1.010 111 Q CB 0.291 29.020 28.738 -0.015 0.000 1.133 111 Q HN 0.505 nan 8.270 nan 0.000 0.489 112 L N 2.378 123.705 121.223 0.173 0.000 2.596 112 L HA 0.383 4.692 4.340 -0.052 0.000 0.265 112 L C -1.426 175.588 176.870 0.240 0.000 0.962 112 L CA -0.727 54.254 54.840 0.234 0.000 0.891 112 L CB 2.018 44.283 42.059 0.344 0.000 1.248 112 L HN 0.476 nan 8.230 nan 0.000 0.410 113 H N 3.385 122.501 119.070 0.078 0.000 2.562 113 H HA 0.599 5.124 4.556 -0.051 0.000 0.314 113 H C -0.852 174.524 175.328 0.080 0.000 1.079 113 H CA -1.010 55.072 56.048 0.058 0.000 1.349 113 H CB 1.169 30.953 29.762 0.036 0.000 1.432 113 H HN 0.381 nan 8.280 nan 0.000 0.479 114 I N 3.396 123.953 120.570 -0.023 0.000 2.342 114 I HA 0.287 4.426 4.170 -0.052 0.000 0.291 114 I C 0.498 176.507 176.117 -0.180 0.000 1.010 114 I CA -0.457 60.811 61.300 -0.054 0.000 1.308 114 I CB 1.287 39.277 38.000 -0.017 0.000 1.400 114 I HN 0.835 nan 8.210 nan 0.000 0.488 115 T N 1.780 116.221 114.554 -0.188 0.000 2.907 115 T HA 0.558 4.878 4.350 -0.052 0.000 0.290 115 T C -2.250 172.416 174.700 -0.056 0.000 1.066 115 T CA -2.017 59.994 62.100 -0.147 0.000 1.012 115 T CB 1.759 70.511 68.868 -0.192 0.000 1.184 115 T HN 0.285 nan 8.240 nan 0.000 0.522 116 P HA 0.083 nan 4.420 nan 0.000 0.226 116 P C 1.435 178.749 177.300 0.025 0.000 1.146 116 P CA 0.800 63.888 63.100 -0.020 0.000 0.773 116 P CB -0.294 31.390 31.700 -0.026 0.000 0.772 117 G N -1.177 107.636 108.800 0.020 0.000 2.683 117 G HA2 -0.063 3.866 3.960 -0.052 0.000 0.213 117 G HA3 -0.063 3.866 3.960 -0.052 0.000 0.213 117 G C 0.533 175.488 174.900 0.093 0.000 1.142 117 G CA 0.321 45.450 45.100 0.049 0.000 0.793 117 G HN 0.351 nan 8.290 nan 0.000 0.534 118 T N 0.151 114.778 114.554 0.122 0.000 2.919 118 T HA 0.578 4.897 4.350 -0.052 0.000 0.302 118 T C 0.343 175.191 174.700 0.246 0.000 1.031 118 T CA 0.064 62.267 62.100 0.172 0.000 1.127 118 T CB 1.398 70.376 68.868 0.183 0.000 0.952 118 T HN 0.337 nan 8.240 nan 0.000 0.540 119 A N 3.674 126.554 122.820 0.101 0.000 2.293 119 A HA 0.474 4.763 4.320 -0.052 0.000 0.302 119 A C 0.754 178.181 177.584 -0.262 0.000 1.119 119 A CA -0.818 51.243 52.037 0.040 0.000 0.823 119 A CB 0.186 19.206 19.000 0.033 0.000 1.097 119 A HN 1.092 nan 8.150 nan 0.000 0.491 120 Y N 0.611 120.613 120.300 -0.496 0.000 2.128 120 Y HA -0.317 4.201 4.550 -0.053 0.000 0.284 120 Y C 2.472 178.143 175.900 -0.381 0.000 1.154 120 Y CA 2.755 60.307 58.100 -0.915 0.000 1.149 120 Y CB -0.131 37.956 38.460 -0.621 0.000 0.976 120 Y HN 0.827 nan 8.280 nan 0.000 0.505 121 Q N -0.287 119.371 119.800 -0.237 0.000 2.268 121 Q HA -0.261 4.048 4.340 -0.052 0.000 0.210 121 Q C 2.300 178.157 176.000 -0.238 0.000 0.988 121 Q CA 2.004 57.685 55.803 -0.204 0.000 0.883 121 Q CB -0.393 28.327 28.738 -0.029 0.000 0.911 121 Q HN 0.499 nan 8.270 nan 0.000 0.430 122 S N -0.975 114.595 115.700 -0.217 0.000 2.446 122 S HA -0.085 4.354 4.470 -0.052 0.000 0.225 122 S C 1.492 176.008 174.600 -0.141 0.000 1.016 122 S CA 0.385 58.502 58.200 -0.138 0.000 0.943 122 S CB -0.402 62.765 63.200 -0.056 0.000 0.786 122 S HN 0.595 nan 8.310 nan 0.000 0.508 123 F N 2.340 122.024 119.950 -0.443 0.000 2.113 123 F HA 0.123 4.619 4.527 -0.052 0.000 0.297 123 F C 2.264 177.885 175.800 -0.299 0.000 1.103 123 F CA 1.912 59.718 58.000 -0.322 0.000 1.248 123 F CB -0.607 38.084 39.000 -0.515 0.000 0.999 123 F HN 0.282 nan 8.300 nan 0.000 0.475 124 E N 0.072 119.988 120.200 -0.474 0.000 2.097 124 E HA -0.336 3.983 4.350 -0.052 0.000 0.196 124 E C 2.257 178.724 176.600 -0.221 0.000 1.000 124 E CA 1.832 58.037 56.400 -0.324 0.000 0.804 124 E CB -0.315 29.178 29.700 -0.345 0.000 0.740 124 E HN 0.759 nan 8.360 nan 0.000 0.454 125 Q N -0.179 119.497 119.800 -0.207 0.000 2.187 125 Q HA -0.074 4.235 4.340 -0.052 0.000 0.199 125 Q C 2.122 178.009 176.000 -0.188 0.000 0.957 125 Q CA 1.192 56.903 55.803 -0.153 0.000 0.857 125 Q CB -0.022 28.651 28.738 -0.108 0.000 0.929 125 Q HN 0.156 nan 8.270 nan 0.000 0.453 126 V N 1.272 121.050 119.914 -0.227 0.000 2.295 126 V HA -0.223 3.866 4.120 -0.052 0.000 0.246 126 V C 2.413 178.261 176.094 -0.411 0.000 1.049 126 V CA 1.557 63.691 62.300 -0.277 0.000 1.024 126 V CB -0.336 31.352 31.823 -0.225 0.000 0.648 126 V HN 0.251 nan 8.190 nan 0.000 0.447 127 V N 0.445 120.051 119.914 -0.515 0.000 2.427 127 V HA -0.191 3.898 4.120 -0.052 0.000 0.248 127 V C 2.329 178.229 176.094 -0.324 0.000 1.051 127 V CA 1.766 63.722 62.300 -0.574 0.000 1.048 127 V CB -0.872 30.415 31.823 -0.894 0.000 0.666 127 V HN 0.545 nan 8.190 nan 0.000 0.456 128 N N 0.252 118.837 118.700 -0.192 0.000 2.149 128 N HA -0.203 4.506 4.740 -0.052 0.000 0.188 128 N C 1.880 177.327 175.510 -0.104 0.000 1.019 128 N CA 1.432 54.452 53.050 -0.050 0.000 0.857 128 N CB -0.295 38.154 38.487 -0.063 0.000 0.997 128 N HN 0.486 nan 8.380 nan 0.000 0.426 129 E N 0.733 120.824 120.200 -0.183 0.000 2.118 129 E HA -0.124 4.195 4.350 -0.052 0.000 0.195 129 E C 1.812 178.263 176.600 -0.248 0.000 0.992 129 E CA 0.471 56.756 56.400 -0.191 0.000 0.804 129 E CB -0.412 29.164 29.700 -0.207 0.000 0.741 129 E HN 0.264 nan 8.360 nan 0.000 0.458 130 L N -0.718 120.278 121.223 -0.378 0.000 2.131 130 L HA -0.045 4.264 4.340 -0.052 0.000 0.210 130 L C 1.166 177.652 176.870 -0.641 0.000 1.092 130 L CA 1.612 56.118 54.840 -0.558 0.000 0.759 130 L CB -0.241 41.352 42.059 -0.777 0.000 0.903 130 L HN 0.091 nan 8.230 nan 0.000 0.435 131 F N -1.373 118.450 119.950 -0.211 0.000 2.639 131 F HA 0.275 4.770 4.527 -0.054 0.000 0.300 131 F C 1.833 177.534 175.800 -0.164 0.000 1.109 131 F CA -0.325 57.554 58.000 -0.203 0.000 1.335 131 F CB -0.393 38.477 39.000 -0.216 0.000 1.014 131 F HN -0.086 nan 8.300 nan 0.000 0.537 132 R N 0.842 121.312 120.500 -0.049 0.000 2.276 132 R HA -0.162 4.147 4.340 -0.052 0.000 0.243 132 R C 0.414 176.691 176.300 -0.039 0.000 1.161 132 R CA 1.219 57.288 56.100 -0.051 0.000 1.007 132 R CB -0.772 29.481 30.300 -0.080 0.000 0.867 132 R HN 0.136 nan 8.270 nan 0.000 0.472 133 D N -0.841 119.535 120.400 -0.040 0.000 2.463 133 D HA 0.257 4.866 4.640 -0.052 0.000 0.224 133 D C 0.205 176.495 176.300 -0.018 0.000 1.174 133 D CA 0.748 54.730 54.000 -0.030 0.000 0.829 133 D CB 0.268 41.042 40.800 -0.043 0.000 0.993 133 D HN 0.283 nan 8.370 nan 0.000 0.497 134 G N 0.205 109.003 108.800 -0.003 0.000 2.901 134 G HA2 -0.237 3.692 3.960 -0.052 0.000 0.654 134 G HA3 -0.237 3.692 3.960 -0.052 0.000 0.654 134 G C 0.125 174.967 174.900 -0.097 0.000 1.550 134 G CA -0.482 44.591 45.100 -0.046 0.000 0.978 134 G HN 0.166 nan 8.290 nan 0.000 0.566 135 V N 1.920 121.607 119.914 -0.378 0.000 2.763 135 V HA 0.454 4.543 4.120 -0.052 0.000 0.306 135 V C 0.661 176.328 176.094 -0.712 0.000 1.059 135 V CA 0.665 62.486 62.300 -0.799 0.000 1.138 135 V CB 0.884 31.593 31.823 -1.857 0.000 0.940 135 V HN 1.434 nan 8.190 nan 0.000 0.489 136 N N 1.549 119.877 118.700 -0.621 0.000 2.853 136 N HA 0.293 5.002 4.740 -0.052 0.000 0.258 136 N C -0.215 175.061 175.510 -0.391 0.000 1.444 136 N CA -1.089 51.724 53.050 -0.396 0.000 0.837 136 N CB 0.636 39.111 38.487 -0.019 0.000 1.489 136 N HN 0.423 nan 8.380 nan 0.000 0.529 137 W N -0.433 120.921 121.300 0.088 0.000 2.363 137 W HA 0.151 4.781 4.660 -0.051 0.000 0.296 137 W C 2.234 178.739 176.519 -0.024 0.000 1.212 137 W CA 1.296 58.706 57.345 0.108 0.000 1.260 137 W CB -0.334 29.382 29.460 0.427 0.000 1.131 137 W HN 0.805 nan 8.180 nan 0.000 0.530 138 G N 0.312 109.175 108.800 0.106 0.000 2.408 138 G HA2 -0.218 3.711 3.960 -0.052 0.000 0.217 138 G HA3 -0.218 3.711 3.960 -0.052 0.000 0.217 138 G C 1.495 176.296 174.900 -0.164 0.000 1.150 138 G CA 0.644 45.720 45.100 -0.041 0.000 0.776 138 G HN 0.195 nan 8.290 nan 0.000 0.542 139 R N -0.224 120.183 120.500 -0.154 0.000 2.115 139 R HA 0.127 4.436 4.340 -0.052 0.000 0.230 139 R C 2.457 178.706 176.300 -0.085 0.000 1.111 139 R CA 0.676 56.619 56.100 -0.262 0.000 0.976 139 R CB -0.282 29.823 30.300 -0.326 0.000 0.870 139 R HN 0.379 nan 8.270 nan 0.000 0.445 140 I N 0.169 120.807 120.570 0.114 0.000 2.252 140 I HA -0.241 3.898 4.170 -0.052 0.000 0.245 140 I C 2.172 178.569 176.117 0.467 0.000 1.102 140 I CA 1.096 62.591 61.300 0.325 0.000 1.385 140 I CB -0.229 37.881 38.000 0.183 0.000 1.064 140 I HN -0.030 nan 8.210 nan 0.000 0.414 141 V N 1.243 121.294 119.914 0.228 0.000 2.287 141 V HA -0.315 3.774 4.120 -0.052 0.000 0.248 141 V C 2.772 178.836 176.094 -0.051 0.000 1.053 141 V CA 2.047 64.435 62.300 0.147 0.000 1.027 141 V CB -1.074 30.767 31.823 0.029 0.000 0.646 141 V HN 0.501 nan 8.190 nan 0.000 0.447 142 A N -0.249 122.299 122.820 -0.453 0.000 1.940 142 A HA -0.276 4.013 4.320 -0.052 0.000 0.219 142 A C 2.121 179.672 177.584 -0.055 0.000 1.176 142 A CA 2.211 53.847 52.037 -0.667 0.000 0.631 142 A CB -0.759 17.771 19.000 -0.782 0.000 0.814 142 A HN 0.614 nan 8.150 nan 0.000 0.446 143 F N -0.477 119.424 119.950 -0.082 0.000 2.102 143 F HA -0.139 4.357 4.527 -0.052 0.000 0.298 143 F C 1.867 177.757 175.800 0.150 0.000 1.105 143 F CA 1.739 59.760 58.000 0.036 0.000 1.239 143 F CB -0.410 38.636 39.000 0.076 0.000 0.991 143 F HN 0.189 nan 8.300 nan 0.000 0.474 144 F N 0.817 120.817 119.950 0.084 0.000 2.102 144 F HA -0.210 4.286 4.527 -0.052 0.000 0.298 144 F C 2.748 178.555 175.800 0.010 0.000 1.105 144 F CA 1.909 59.895 58.000 -0.023 0.000 1.239 144 F CB -1.130 37.941 39.000 0.119 0.000 0.991 144 F HN -0.077 nan 8.300 nan 0.000 0.474 145 S N 0.062 115.919 115.700 0.262 0.000 2.370 145 S HA -0.241 4.199 4.470 -0.052 0.000 0.226 145 S C 1.833 176.682 174.600 0.415 0.000 1.033 145 S CA 1.414 59.793 58.200 0.297 0.000 1.011 145 S CB -0.799 62.579 63.200 0.297 0.000 0.852 145 S HN 0.375 nan 8.310 nan 0.000 0.457 146 F N 2.662 122.734 119.950 0.204 0.000 2.095 146 F HA -0.046 4.451 4.527 -0.050 0.000 0.298 146 F C 2.319 178.165 175.800 0.078 0.000 1.104 146 F CA 1.340 59.430 58.000 0.150 0.000 1.232 146 F CB -1.187 37.824 39.000 0.019 0.000 0.987 146 F HN 0.198 nan 8.300 nan 0.000 0.475 147 G N -0.429 108.265 108.800 -0.177 0.000 2.440 147 G HA2 -0.229 3.700 3.960 -0.052 0.000 0.218 147 G HA3 -0.229 3.700 3.960 -0.052 0.000 0.218 147 G C 1.953 176.764 174.900 -0.148 0.000 1.154 147 G CA 0.753 45.696 45.100 -0.262 0.000 0.767 147 G HN 0.668 nan 8.290 nan 0.000 0.552 148 G N 0.951 109.745 108.800 -0.011 0.000 2.422 148 G HA2 0.052 3.981 3.960 -0.052 0.000 0.218 148 G HA3 0.052 3.981 3.960 -0.052 0.000 0.218 148 G C 2.003 176.929 174.900 0.044 0.000 1.146 148 G CA 1.523 46.652 45.100 0.048 0.000 0.769 148 G HN 0.661 nan 8.290 nan 0.000 0.547 149 A N 0.220 123.086 122.820 0.077 0.000 1.929 149 A HA 0.191 4.480 4.320 -0.052 0.000 0.216 149 A C 2.313 179.848 177.584 -0.083 0.000 1.176 149 A CA 1.087 53.152 52.037 0.046 0.000 0.628 149 A CB -0.349 18.676 19.000 0.041 0.000 0.816 149 A HN 0.267 nan 8.150 nan 0.000 0.444 150 L N -0.095 121.005 121.223 -0.206 0.000 2.013 150 L HA -0.226 4.083 4.340 -0.052 0.000 0.212 150 L C 2.687 179.474 176.870 -0.139 0.000 1.073 150 L CA 1.590 56.301 54.840 -0.215 0.000 0.753 150 L CB -1.348 40.512 42.059 -0.331 0.000 0.890 150 L HN 0.526 nan 8.230 nan 0.000 0.432 151 C N -2.128 117.096 119.300 -0.127 0.000 2.446 151 C HA -0.094 4.335 4.460 -0.052 0.000 0.277 151 C C 2.801 177.751 174.990 -0.067 0.000 1.275 151 C CA 0.461 59.416 59.018 -0.104 0.000 1.727 151 C CB -0.633 27.053 27.740 -0.090 0.000 2.010 151 C HN 0.372 nan 8.230 nan 0.000 0.486 152 V N 0.949 120.839 119.914 -0.039 0.000 2.358 152 V HA -0.221 3.868 4.120 -0.052 0.000 0.246 152 V C 2.487 178.565 176.094 -0.027 0.000 1.047 152 V CA 2.326 64.615 62.300 -0.018 0.000 1.035 152 V CB -0.724 31.109 31.823 0.016 0.000 0.658 152 V HN 0.660 nan 8.190 nan 0.000 0.452 153 E N -0.149 120.028 120.200 -0.037 0.000 2.153 153 E HA -0.190 4.129 4.350 -0.052 0.000 0.194 153 E C 2.219 178.796 176.600 -0.038 0.000 0.988 153 E CA 1.456 57.836 56.400 -0.033 0.000 0.811 153 E CB -0.086 29.594 29.700 -0.033 0.000 0.746 153 E HN 0.557 nan 8.360 nan 0.000 0.466 154 S N -0.288 115.377 115.700 -0.057 0.000 2.383 154 S HA -0.089 4.350 4.470 -0.052 0.000 0.227 154 S C 1.890 176.457 174.600 -0.055 0.000 1.026 154 S CA 1.001 59.160 58.200 -0.067 0.000 0.981 154 S CB 0.089 63.229 63.200 -0.101 0.000 0.818 154 S HN 0.179 nan 8.310 nan 0.000 0.472 155 V N 2.141 122.026 119.914 -0.048 0.000 2.453 155 V HA -0.114 3.975 4.120 -0.052 0.000 0.247 155 V C 1.935 178.013 176.094 -0.026 0.000 1.048 155 V CA 1.451 63.728 62.300 -0.038 0.000 1.049 155 V CB -0.634 31.169 31.823 -0.034 0.000 0.672 155 V HN 0.341 nan 8.190 nan 0.000 0.457 156 D N 0.579 120.966 120.400 -0.022 0.000 2.117 156 D HA -0.145 4.464 4.640 -0.052 0.000 0.197 156 D C 1.897 178.189 176.300 -0.013 0.000 0.987 156 D CA 1.241 55.233 54.000 -0.014 0.000 0.829 156 D CB -0.172 40.622 40.800 -0.010 0.000 0.961 156 D HN 0.386 nan 8.370 nan 0.000 0.460 157 K N 0.518 120.908 120.400 -0.017 0.000 2.551 157 K HA 0.087 4.376 4.320 -0.052 0.000 0.204 157 K C -0.226 176.363 176.600 -0.020 0.000 1.033 157 K CA -0.004 56.275 56.287 -0.014 0.000 1.187 157 K CB 0.291 32.783 32.500 -0.012 0.000 0.900 157 K HN 0.067 nan 8.250 nan 0.000 0.499 158 E N -0.379 119.808 120.200 -0.023 0.000 2.791 158 E HA -0.237 4.082 4.350 -0.052 0.000 0.271 158 E C -0.402 176.179 176.600 -0.032 0.000 1.044 158 E CA 0.613 56.999 56.400 -0.024 0.000 0.814 158 E CB -1.043 28.646 29.700 -0.018 0.000 1.400 158 E HN 0.351 nan 8.360 nan 0.000 0.423 159 M N 0.328 119.903 119.600 -0.042 0.000 3.080 159 M HA 0.101 4.550 4.480 -0.052 0.000 0.288 159 M C 1.130 177.389 176.300 -0.069 0.000 1.224 159 M CA -0.022 55.245 55.300 -0.055 0.000 0.787 159 M CB 0.668 33.232 32.600 -0.060 0.000 1.368 159 M HN 0.091 nan 8.290 nan 0.000 0.511 160 Q N 0.747 120.510 119.800 -0.061 0.000 2.376 160 Q HA -0.139 4.170 4.340 -0.052 0.000 0.211 160 Q C 1.505 177.456 176.000 -0.083 0.000 0.986 160 Q CA 1.796 57.558 55.803 -0.068 0.000 0.886 160 Q CB 0.138 28.844 28.738 -0.053 0.000 0.927 160 Q HN 0.704 nan 8.270 nan 0.000 0.457 161 V N -2.184 117.682 119.914 -0.080 0.000 2.913 161 V HA -0.170 3.919 4.120 -0.052 0.000 0.260 161 V C 1.922 177.940 176.094 -0.127 0.000 1.098 161 V CA 1.203 63.450 62.300 -0.089 0.000 1.121 161 V CB -0.619 31.161 31.823 -0.071 0.000 0.714 161 V HN 0.341 nan 8.190 nan 0.000 0.487 162 L N -0.433 120.702 121.223 -0.145 0.000 2.395 162 L HA 0.003 4.312 4.340 -0.052 0.000 0.218 162 L C 2.482 179.190 176.870 -0.270 0.000 1.130 162 L CA 0.488 55.198 54.840 -0.217 0.000 0.826 162 L CB -0.060 41.877 42.059 -0.203 0.000 0.941 162 L HN 0.227 nan 8.230 nan 0.000 0.451 163 V N -0.396 119.399 119.914 -0.198 0.000 2.343 163 V HA -0.302 3.787 4.120 -0.052 0.000 0.247 163 V C 2.641 178.604 176.094 -0.218 0.000 1.051 163 V CA 2.103 64.288 62.300 -0.192 0.000 1.036 163 V CB -0.609 31.138 31.823 -0.126 0.000 0.654 163 V HN 0.674 nan 8.190 nan 0.000 0.451 164 S N 0.623 116.209 115.700 -0.190 0.000 2.399 164 S HA -0.267 4.172 4.470 -0.052 0.000 0.231 164 S C 2.088 176.530 174.600 -0.264 0.000 1.022 164 S CA 1.635 59.728 58.200 -0.179 0.000 0.983 164 S CB -0.514 62.610 63.200 -0.126 0.000 0.803 164 S HN 0.624 nan 8.310 nan 0.000 0.480 165 R N 1.040 121.312 120.500 -0.380 0.000 2.066 165 R HA 0.074 4.383 4.340 -0.052 0.000 0.232 165 R C 2.251 177.949 176.300 -1.002 0.000 1.131 165 R CA 1.557 57.283 56.100 -0.622 0.000 0.955 165 R CB -0.495 29.411 30.300 -0.656 0.000 0.851 165 R HN 0.513 nan 8.270 nan 0.000 0.432 166 I N 1.244 121.280 120.570 -0.889 0.000 2.208 166 I HA -0.267 3.872 4.170 -0.052 0.000 0.245 166 I C 2.657 178.536 176.117 -0.397 0.000 1.097 166 I CA 1.389 62.239 61.300 -0.751 0.000 1.363 166 I CB -0.450 37.257 38.000 -0.487 0.000 1.051 166 I HN 0.322 nan 8.210 nan 0.000 0.413 167 A N 0.842 123.497 122.820 -0.277 0.000 1.892 167 A HA -0.249 4.040 4.320 -0.052 0.000 0.218 167 A C 2.564 180.108 177.584 -0.067 0.000 1.188 167 A CA 2.201 54.159 52.037 -0.131 0.000 0.631 167 A CB -1.028 17.915 19.000 -0.095 0.000 0.822 167 A HN 0.449 nan 8.150 nan 0.000 0.447 168 A N -1.463 121.290 122.820 -0.113 0.000 1.908 168 A HA -0.164 4.125 4.320 -0.052 0.000 0.218 168 A C 1.974 179.637 177.584 0.131 0.000 1.181 168 A CA 1.606 53.634 52.037 -0.016 0.000 0.627 168 A CB -0.820 18.144 19.000 -0.059 0.000 0.818 168 A HN 0.740 nan 8.150 nan 0.000 0.445 169 W N -0.316 120.919 121.300 -0.107 0.000 2.355 169 W HA -0.099 4.531 4.660 -0.049 0.000 0.309 169 W C 2.480 179.097 176.519 0.165 0.000 1.206 169 W CA 1.081 58.398 57.345 -0.048 0.000 1.284 169 W CB -1.208 27.997 29.460 -0.426 0.000 1.145 169 W HN 0.311 nan 8.180 nan 0.000 0.502 170 M N 0.012 119.781 119.600 0.282 0.000 2.086 170 M HA -0.167 4.282 4.480 -0.052 0.000 0.261 170 M C 2.352 178.950 176.300 0.497 0.000 1.067 170 M CA 2.209 57.787 55.300 0.463 0.000 1.116 170 M CB -0.936 31.717 32.600 0.088 0.000 1.348 170 M HN -0.060 nan 8.290 nan 0.000 0.407 171 A N -0.162 122.834 122.820 0.293 0.000 1.933 171 A HA -0.153 4.136 4.320 -0.052 0.000 0.218 171 A C 2.190 179.917 177.584 0.237 0.000 1.175 171 A CA 2.226 54.411 52.037 0.248 0.000 0.628 171 A CB -1.145 17.948 19.000 0.155 0.000 0.814 171 A HN 0.480 nan 8.150 nan 0.000 0.444 172 T N -1.697 112.998 114.554 0.234 0.000 2.674 172 T HA -0.170 4.149 4.350 -0.052 0.000 0.265 172 T C 1.825 176.674 174.700 0.249 0.000 1.039 172 T CA 1.704 63.894 62.100 0.150 0.000 1.150 172 T CB -0.453 68.392 68.868 -0.038 0.000 0.864 172 T HN 0.542 nan 8.240 nan 0.000 0.427 173 Y N 1.345 121.898 120.300 0.422 0.000 2.181 173 Y HA -0.048 4.471 4.550 -0.053 0.000 0.288 173 Y C 2.192 178.186 175.900 0.156 0.000 1.146 173 Y CA 0.940 59.303 58.100 0.439 0.000 1.164 173 Y CB -0.467 38.384 38.460 0.650 0.000 0.982 173 Y HN 0.105 nan 8.280 nan 0.000 0.515 174 L N 0.014 121.452 121.223 0.359 0.000 1.989 174 L HA -0.309 4.000 4.340 -0.052 0.000 0.211 174 L C 1.923 178.844 176.870 0.084 0.000 1.071 174 L CA 1.893 56.836 54.840 0.172 0.000 0.749 174 L CB -0.493 41.751 42.059 0.308 0.000 0.890 174 L HN 0.339 nan 8.230 nan 0.000 0.431 175 N N -0.361 118.393 118.700 0.090 0.000 2.300 175 N HA -0.138 4.571 4.740 -0.052 0.000 0.179 175 N C 1.329 176.791 175.510 -0.081 0.000 1.016 175 N CA 1.061 54.130 53.050 0.032 0.000 0.876 175 N CB -0.214 38.307 38.487 0.057 0.000 0.979 175 N HN 0.348 nan 8.380 nan 0.000 0.432 176 D N 0.138 120.425 120.400 -0.188 0.000 2.077 176 D HA -0.073 4.536 4.640 -0.052 0.000 0.196 176 D C 1.769 177.770 176.300 -0.498 0.000 0.986 176 D CA 1.259 55.020 54.000 -0.398 0.000 0.829 176 D CB -0.276 40.156 40.800 -0.614 0.000 0.983 176 D HN 0.384 nan 8.370 nan 0.000 0.453 177 H N -0.696 118.167 119.070 -0.345 0.000 2.451 177 H HA 0.240 4.765 4.556 -0.052 0.000 0.294 177 H C 2.198 177.329 175.328 -0.328 0.000 1.028 177 H CA 0.388 56.185 56.048 -0.418 0.000 1.349 177 H CB 0.427 29.720 29.762 -0.781 0.000 1.444 177 H HN 0.088 nan 8.280 nan 0.000 0.538 178 L N 0.331 121.445 121.223 -0.182 0.000 2.357 178 L HA 0.007 4.316 4.340 -0.052 0.000 0.211 178 L C 2.494 179.331 176.870 -0.055 0.000 1.075 178 L CA 0.371 55.093 54.840 -0.197 0.000 0.830 178 L CB 0.101 41.999 42.059 -0.269 0.000 0.996 178 L HN 0.082 nan 8.230 nan 0.000 0.467 179 E N 1.279 121.473 120.200 -0.010 0.000 2.085 179 E HA -0.176 4.143 4.350 -0.052 0.000 0.194 179 E C -0.709 175.896 176.600 0.009 0.000 0.994 179 E CA 1.647 58.069 56.400 0.037 0.000 0.801 179 E CB -1.002 28.739 29.700 0.068 0.000 0.743 179 E HN 0.220 nan 8.360 nan 0.000 0.453 180 P HA -0.104 nan 4.420 nan 0.000 0.216 180 P C 0.809 178.097 177.300 -0.019 0.000 1.153 180 P CA 1.417 64.505 63.100 -0.020 0.000 0.848 180 P CB -0.312 31.371 31.700 -0.029 0.000 0.787 181 W N 0.373 121.555 121.300 -0.197 0.000 2.355 181 W HA -0.163 4.464 4.660 -0.054 0.000 0.309 181 W C 2.023 178.371 176.519 -0.286 0.000 1.206 181 W CA 1.358 58.554 57.345 -0.249 0.000 1.284 181 W CB -0.816 28.445 29.460 -0.331 0.000 1.145 181 W HN -0.219 nan 8.180 nan 0.000 0.502 182 I N 0.532 121.112 120.570 0.016 0.000 2.151 182 I HA -0.415 3.724 4.170 -0.052 0.000 0.243 182 I C 2.695 178.691 176.117 -0.202 0.000 1.080 182 I CA 1.440 62.635 61.300 -0.176 0.000 1.339 182 I CB -0.825 37.077 38.000 -0.164 0.000 1.039 182 I HN 0.070 nan 8.210 nan 0.000 0.409 183 Q N 0.620 120.351 119.800 -0.116 0.000 2.077 183 Q HA -0.261 4.048 4.340 -0.052 0.000 0.206 183 Q C 2.066 177.975 176.000 -0.152 0.000 0.989 183 Q CA 1.753 57.507 55.803 -0.083 0.000 0.853 183 Q CB -0.410 28.302 28.738 -0.043 0.000 0.907 183 Q HN 0.587 nan 8.270 nan 0.000 0.418 184 E N 0.078 120.128 120.200 -0.250 0.000 2.268 184 E HA -0.053 4.266 4.350 -0.052 0.000 0.195 184 E C 0.619 176.982 176.600 -0.396 0.000 0.995 184 E CA 0.280 56.502 56.400 -0.297 0.000 0.836 184 E CB 0.112 29.613 29.700 -0.333 0.000 0.763 184 E HN 0.319 nan 8.360 nan 0.000 0.491 185 N N -0.416 117.938 118.700 -0.577 0.000 2.380 185 N HA 0.076 4.785 4.740 -0.052 0.000 0.255 185 N C 0.306 175.740 175.510 -0.126 0.000 1.158 185 N CA 0.510 53.227 53.050 -0.555 0.000 0.878 185 N CB 1.575 39.275 38.487 -1.313 0.000 1.138 185 N HN 0.200 nan 8.380 nan 0.000 0.509 186 G N 0.451 109.212 108.800 -0.065 0.000 2.175 186 G HA2 -0.210 3.719 3.960 -0.052 0.000 0.244 186 G HA3 -0.210 3.719 3.960 -0.052 0.000 0.244 186 G C 0.511 175.479 174.900 0.114 0.000 0.982 186 G CA 0.154 45.281 45.100 0.045 0.000 0.641 186 G HN 0.753 nan 8.290 nan 0.000 0.527 187 G N -1.826 107.059 108.800 0.141 0.000 2.855 187 G HA2 -0.132 3.797 3.960 -0.052 0.000 0.352 187 G HA3 -0.132 3.797 3.960 -0.052 0.000 0.352 187 G C 0.673 175.743 174.900 0.283 0.000 1.415 187 G CA 0.482 45.690 45.100 0.180 0.000 0.871 187 G HN 0.982 nan 8.290 nan 0.000 0.543 188 W N -0.384 121.089 121.300 0.289 0.000 2.363 188 W HA -0.001 4.640 4.660 -0.031 0.000 0.296 188 W C 2.418 178.995 176.519 0.096 0.000 1.212 188 W CA 1.157 58.617 57.345 0.191 0.000 1.260 188 W CB -0.068 29.497 29.460 0.176 0.000 1.131 188 W HN 0.625 nan 8.180 nan 0.000 0.530 189 D N -0.757 119.818 120.400 0.293 0.000 2.158 189 D HA -0.171 4.438 4.640 -0.052 0.000 0.197 189 D C 2.006 178.350 176.300 0.074 0.000 0.995 189 D CA 1.968 56.062 54.000 0.156 0.000 0.846 189 D CB -0.895 39.973 40.800 0.112 0.000 0.941 189 D HN 0.094 nan 8.370 nan 0.000 0.456 190 T N 0.232 114.828 114.554 0.069 0.000 2.857 190 T HA -0.095 4.224 4.350 -0.052 0.000 0.266 190 T C 1.618 176.213 174.700 -0.176 0.000 1.048 190 T CA 0.329 62.424 62.100 -0.008 0.000 1.139 190 T CB -0.375 68.546 68.868 0.089 0.000 0.874 190 T HN 0.118 nan 8.240 nan 0.000 0.455 191 F N 2.306 121.916 119.950 -0.568 0.000 2.091 191 F HA -0.183 4.310 4.527 -0.057 0.000 0.299 191 F C 2.166 177.809 175.800 -0.263 0.000 1.103 191 F CA 0.971 58.484 58.000 -0.811 0.000 1.228 191 F CB -0.755 37.667 39.000 -0.962 0.000 0.984 191 F HN -0.079 nan 8.300 nan 0.000 0.477 192 V N 0.552 120.367 119.914 -0.165 0.000 2.332 192 V HA -0.311 3.778 4.120 -0.052 0.000 0.248 192 V C 2.303 178.257 176.094 -0.232 0.000 1.055 192 V CA 2.357 64.541 62.300 -0.193 0.000 1.038 192 V CB -0.763 31.058 31.823 -0.005 0.000 0.651 192 V HN 0.378 nan 8.190 nan 0.000 0.450 193 E N -0.227 119.862 120.200 -0.186 0.000 2.153 193 E HA -0.168 4.151 4.350 -0.052 0.000 0.194 193 E C 2.153 178.592 176.600 -0.268 0.000 0.988 193 E CA 1.170 57.466 56.400 -0.174 0.000 0.811 193 E CB -0.099 29.530 29.700 -0.118 0.000 0.746 193 E HN 0.542 nan 8.360 nan 0.000 0.466 194 L N -1.229 119.740 121.223 -0.422 0.000 2.168 194 L HA -0.041 4.268 4.340 -0.052 0.000 0.203 194 L C 1.263 177.640 176.870 -0.821 0.000 1.078 194 L CA 0.793 55.222 54.840 -0.685 0.000 0.780 194 L CB 0.122 41.605 42.059 -0.960 0.000 0.939 194 L HN 0.139 nan 8.230 nan 0.000 0.451 195 Y N -0.971 119.084 120.300 -0.408 0.000 2.610 195 Y HA 0.351 4.868 4.550 -0.054 0.000 0.254 195 Y C 1.469 177.124 175.900 -0.408 0.000 1.110 195 Y CA -0.685 57.178 58.100 -0.396 0.000 1.238 195 Y CB -0.281 37.894 38.460 -0.475 0.000 1.322 195 Y HN -0.048 nan 8.280 nan 0.000 0.547 196 G N 0.000 108.603 108.800 -0.328 0.000 5.446 196 G HA2 0.000 3.929 3.960 -0.052 0.000 0.244 196 G HA3 0.000 3.929 3.960 -0.052 0.000 0.244 196 G CA 0.000 44.984 45.100 -0.193 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925