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 1bfr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKGDTKVINY LNKLLGNELV AINQYFLHAR MFKNWGLKRL NDVEYHESID DATA SEQUENCE EMKHADRYIE RILFLEGLPN LQDLGKLNIG EDVEEMLRSD LALELDGAKN DATA SEQUENCE LREAIGYADS VHDYVSRDMM IEILRDEEGH IDWLETELDL IQKMGLQNYL DATA SEQUENCE QAQIREEG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.090 176.300 -0.350 0.000 1.140 1 M CA 0.000 55.033 55.300 -0.446 0.000 0.988 1 M CB 0.000 32.253 32.600 -0.578 0.000 1.302 2 K N 2.335 122.623 120.400 -0.186 0.000 2.316 2 K HA 0.492 4.812 4.320 0.001 0.000 0.289 2 K C 0.004 176.542 176.600 -0.103 0.000 1.070 2 K CA 0.266 56.477 56.287 -0.127 0.000 0.928 2 K CB 0.991 33.447 32.500 -0.074 0.000 1.039 2 K HN 0.831 nan 8.250 nan 0.000 0.480 3 G N 2.181 110.929 108.800 -0.088 0.000 2.502 3 G HA2 0.062 4.022 3.960 0.001 0.000 0.305 3 G HA3 0.062 4.022 3.960 0.001 0.000 0.305 3 G C -0.710 174.191 174.900 0.001 0.000 1.190 3 G CA -0.534 44.543 45.100 -0.038 0.000 0.933 3 G HN 0.629 nan 8.290 nan 0.000 0.503 4 D N -0.899 119.522 120.400 0.036 0.000 2.417 4 D HA 0.214 4.855 4.640 0.001 0.000 0.250 4 D C 1.695 178.042 176.300 0.079 0.000 1.166 4 D CA 0.092 54.134 54.000 0.070 0.000 0.881 4 D CB 0.790 41.657 40.800 0.112 0.000 1.164 4 D HN 0.164 nan 8.370 nan 0.000 0.467 5 T N 3.274 117.859 114.554 0.051 0.000 2.699 5 T HA -0.216 4.134 4.350 0.001 0.000 0.268 5 T C 1.667 176.369 174.700 0.003 0.000 1.036 5 T CA 1.135 63.247 62.100 0.019 0.000 1.147 5 T CB -0.071 68.796 68.868 -0.001 0.000 0.862 5 T HN 0.429 nan 8.240 nan 0.000 0.446 6 K N 0.336 120.754 120.400 0.029 0.000 2.116 6 K HA 0.002 4.322 4.320 0.001 0.000 0.203 6 K C 2.270 178.892 176.600 0.037 0.000 1.052 6 K CA 0.531 56.755 56.287 -0.105 0.000 0.952 6 K CB -0.147 32.204 32.500 -0.248 0.000 0.729 6 K HN 0.139 nan 8.250 nan 0.000 0.446 7 V N 1.986 122.086 119.914 0.311 0.000 2.252 7 V HA -0.307 3.814 4.120 0.001 0.000 0.249 7 V C 2.205 178.408 176.094 0.181 0.000 1.056 7 V CA 1.855 64.353 62.300 0.330 0.000 1.022 7 V CB -0.370 31.609 31.823 0.259 0.000 0.641 7 V HN 0.323 nan 8.190 nan 0.000 0.445 8 I N 0.458 121.087 120.570 0.098 0.000 2.264 8 I HA -0.299 3.871 4.170 0.001 0.000 0.248 8 I C 2.183 178.301 176.117 0.001 0.000 1.111 8 I CA 2.100 63.430 61.300 0.049 0.000 1.382 8 I CB -0.696 37.319 38.000 0.024 0.000 1.060 8 I HN 0.475 nan 8.210 nan 0.000 0.418 9 N N -0.160 118.503 118.700 -0.062 0.000 2.142 9 N HA -0.194 4.547 4.740 0.001 0.000 0.186 9 N C 1.917 177.334 175.510 -0.156 0.000 1.023 9 N CA 0.998 53.957 53.050 -0.151 0.000 0.852 9 N CB -0.218 38.114 38.487 -0.259 0.000 0.998 9 N HN 0.199 nan 8.380 nan 0.000 0.424 10 Y N 1.272 121.517 120.300 -0.092 0.000 2.114 10 Y HA -0.170 4.380 4.550 0.000 0.000 0.282 10 Y C 2.149 177.977 175.900 -0.120 0.000 1.165 10 Y CA 0.849 58.895 58.100 -0.091 0.000 1.148 10 Y CB -0.585 37.845 38.460 -0.049 0.000 0.972 10 Y HN 0.035 nan 8.280 nan 0.000 0.504 11 L N 0.307 121.578 121.223 0.080 0.000 2.013 11 L HA -0.270 4.070 4.340 0.001 0.000 0.212 11 L C 2.100 178.855 176.870 -0.190 0.000 1.073 11 L CA 1.663 56.460 54.840 -0.071 0.000 0.753 11 L CB -1.333 40.771 42.059 0.075 0.000 0.890 11 L HN 0.287 nan 8.230 nan 0.000 0.432 12 N N -0.464 118.180 118.700 -0.094 0.000 2.166 12 N HA -0.218 4.522 4.740 0.001 0.000 0.186 12 N C 1.898 177.337 175.510 -0.118 0.000 1.019 12 N CA 1.083 54.074 53.050 -0.099 0.000 0.856 12 N CB -0.074 38.375 38.487 -0.064 0.000 0.993 12 N HN 0.410 nan 8.380 nan 0.000 0.426 13 K N 0.591 120.927 120.400 -0.107 0.000 2.026 13 K HA -0.111 4.209 4.320 0.001 0.000 0.208 13 K C 1.810 178.348 176.600 -0.103 0.000 1.048 13 K CA 0.815 57.052 56.287 -0.083 0.000 0.929 13 K CB -0.019 32.450 32.500 -0.052 0.000 0.713 13 K HN -0.069 nan 8.250 nan 0.000 0.439 14 L N 1.449 122.567 121.223 -0.175 0.000 2.012 14 L HA -0.189 4.151 4.340 0.001 0.000 0.210 14 L C 2.421 179.077 176.870 -0.356 0.000 1.073 14 L CA 1.283 55.948 54.840 -0.291 0.000 0.748 14 L CB -1.231 40.526 42.059 -0.504 0.000 0.891 14 L HN 0.308 nan 8.230 nan 0.000 0.431 15 L N -0.054 120.890 121.223 -0.466 0.000 2.043 15 L HA -0.123 4.217 4.340 0.001 0.000 0.212 15 L C 2.338 179.184 176.870 -0.040 0.000 1.075 15 L CA 2.210 56.949 54.840 -0.169 0.000 0.752 15 L CB -1.369 40.639 42.059 -0.085 0.000 0.891 15 L HN 0.269 nan 8.230 nan 0.000 0.432 16 G N -0.784 107.980 108.800 -0.061 0.000 2.440 16 G HA2 -0.347 3.613 3.960 0.001 0.000 0.218 16 G HA3 -0.347 3.613 3.960 0.001 0.000 0.218 16 G C 1.391 176.289 174.900 -0.003 0.000 1.154 16 G CA 1.102 46.187 45.100 -0.026 0.000 0.767 16 G HN 0.640 nan 8.290 nan 0.000 0.552 17 N N 0.367 119.065 118.700 -0.003 0.000 2.104 17 N HA -0.109 4.631 4.740 0.001 0.000 0.190 17 N C 2.063 177.619 175.510 0.077 0.000 1.024 17 N CA 1.124 54.193 53.050 0.033 0.000 0.853 17 N CB -0.084 38.428 38.487 0.042 0.000 1.008 17 N HN 0.234 nan 8.380 nan 0.000 0.424 18 E N 1.313 121.581 120.200 0.113 0.000 2.077 18 E HA -0.145 4.205 4.350 0.001 0.000 0.193 18 E C 2.215 178.885 176.600 0.117 0.000 0.989 18 E CA 0.700 57.202 56.400 0.170 0.000 0.800 18 E CB -0.383 29.464 29.700 0.245 0.000 0.746 18 E HN 0.474 nan 8.360 nan 0.000 0.452 19 L N 0.928 122.196 121.223 0.076 0.000 2.079 19 L HA -0.166 4.174 4.340 0.001 0.000 0.210 19 L C 2.755 179.645 176.870 0.033 0.000 1.081 19 L CA 1.344 56.211 54.840 0.044 0.000 0.752 19 L CB -0.915 41.159 42.059 0.024 0.000 0.896 19 L HN 0.090 nan 8.230 nan 0.000 0.433 20 V N -1.267 118.665 119.914 0.029 0.000 2.488 20 V HA -0.077 4.044 4.120 0.001 0.000 0.246 20 V C 2.601 178.702 176.094 0.012 0.000 1.046 20 V CA 1.452 63.757 62.300 0.009 0.000 1.053 20 V CB -0.409 31.409 31.823 -0.007 0.000 0.679 20 V HN 0.271 nan 8.190 nan 0.000 0.458 21 A N 0.898 123.752 122.820 0.057 0.000 1.883 21 A HA -0.142 4.179 4.320 0.001 0.000 0.217 21 A C 2.193 179.910 177.584 0.222 0.000 1.186 21 A CA 2.385 54.489 52.037 0.112 0.000 0.624 21 A CB -0.808 18.340 19.000 0.246 0.000 0.822 21 A HN 0.637 nan 8.150 nan 0.000 0.444 22 I N 0.012 120.684 120.570 0.171 0.000 2.113 22 I HA -0.351 3.819 4.170 0.001 0.000 0.242 22 I C 2.217 178.407 176.117 0.121 0.000 1.064 22 I CA 1.851 63.230 61.300 0.131 0.000 1.320 22 I CB -0.581 37.449 38.000 0.050 0.000 1.028 22 I HN 0.327 nan 8.210 nan 0.000 0.406 23 N N 0.233 118.966 118.700 0.055 0.000 2.142 23 N HA -0.200 4.541 4.740 0.001 0.000 0.186 23 N C 1.770 177.291 175.510 0.018 0.000 1.023 23 N CA 1.005 54.076 53.050 0.035 0.000 0.852 23 N CB -0.345 38.139 38.487 -0.006 0.000 0.998 23 N HN 0.417 nan 8.380 nan 0.000 0.424 24 Q N -0.749 119.014 119.800 -0.062 0.000 2.046 24 Q HA -0.109 4.231 4.340 0.001 0.000 0.200 24 Q C 1.406 177.233 176.000 -0.288 0.000 0.975 24 Q CA 1.202 56.854 55.803 -0.253 0.000 0.836 24 Q CB -0.077 28.469 28.738 -0.320 0.000 0.896 24 Q HN 0.370 nan 8.270 nan 0.000 0.428 25 Y N -0.706 119.524 120.300 -0.118 0.000 2.181 25 Y HA -0.222 4.329 4.550 0.001 0.000 0.288 25 Y C 1.937 177.839 175.900 0.003 0.000 1.146 25 Y CA 1.365 59.443 58.100 -0.037 0.000 1.164 25 Y CB -0.521 37.942 38.460 0.005 0.000 0.982 25 Y HN 0.197 nan 8.280 nan 0.000 0.515 26 F N -0.490 119.507 119.950 0.079 0.000 2.095 26 F HA -0.252 4.276 4.527 0.001 0.000 0.298 26 F C 2.283 178.091 175.800 0.013 0.000 1.104 26 F CA 1.250 59.273 58.000 0.037 0.000 1.232 26 F CB -0.588 38.414 39.000 0.005 0.000 0.987 26 F HN 0.043 nan 8.300 nan 0.000 0.475 27 L N -0.007 121.311 121.223 0.159 0.000 2.017 27 L HA -0.252 4.089 4.340 0.001 0.000 0.208 27 L C 2.434 179.265 176.870 -0.065 0.000 1.073 27 L CA 1.958 56.815 54.840 0.028 0.000 0.745 27 L CB -1.234 40.826 42.059 0.002 0.000 0.894 27 L HN 0.128 nan 8.230 nan 0.000 0.432 28 H N -0.177 118.795 119.070 -0.164 0.000 2.319 28 H HA -0.086 4.470 4.556 0.001 0.000 0.299 28 H C 2.220 177.287 175.328 -0.433 0.000 1.092 28 H CA 1.298 57.114 56.048 -0.387 0.000 1.302 28 H CB -0.955 28.678 29.762 -0.215 0.000 1.373 28 H HN 0.483 nan 8.280 nan 0.000 0.497 29 A N 1.618 124.434 122.820 -0.007 0.000 1.873 29 A HA -0.239 4.081 4.320 0.001 0.000 0.218 29 A C 2.453 179.963 177.584 -0.124 0.000 1.193 29 A CA 1.974 54.018 52.037 0.012 0.000 0.629 29 A CB -0.242 18.686 19.000 -0.119 0.000 0.826 29 A HN 0.216 nan 8.150 nan 0.000 0.447 30 R N -0.846 119.504 120.500 -0.250 0.000 2.115 30 R HA 0.030 4.370 4.340 0.001 0.000 0.230 30 R C 2.122 178.258 176.300 -0.273 0.000 1.111 30 R CA 1.376 57.340 56.100 -0.228 0.000 0.976 30 R CB -0.893 29.295 30.300 -0.186 0.000 0.870 30 R HN 0.685 nan 8.270 nan 0.000 0.445 31 M N -0.355 118.998 119.600 -0.412 0.000 2.086 31 M HA -0.123 4.357 4.480 0.001 0.000 0.261 31 M C 1.808 177.618 176.300 -0.817 0.000 1.067 31 M CA 1.648 56.503 55.300 -0.742 0.000 1.116 31 M CB -0.398 31.669 32.600 -0.888 0.000 1.348 31 M HN -0.063 nan 8.290 nan 0.000 0.407 32 F N 0.670 120.399 119.950 -0.368 0.000 2.126 32 F HA -0.206 4.321 4.527 0.000 0.000 0.299 32 F C 2.466 178.234 175.800 -0.054 0.000 1.096 32 F CA 1.406 59.351 58.000 -0.091 0.000 1.255 32 F CB -1.042 37.986 39.000 0.047 0.000 0.997 32 F HN 0.105 nan 8.300 nan 0.000 0.479 33 K N 0.422 120.862 120.400 0.067 0.000 2.009 33 K HA -0.260 4.061 4.320 0.001 0.000 0.210 33 K C 2.051 178.652 176.600 0.001 0.000 1.049 33 K CA 1.745 58.041 56.287 0.016 0.000 0.929 33 K CB -0.339 32.128 32.500 -0.055 0.000 0.714 33 K HN 0.117 nan 8.250 nan 0.000 0.440 34 N N -0.164 118.483 118.700 -0.089 0.000 2.205 34 N HA -0.178 4.562 4.740 0.001 0.000 0.186 34 N C 0.936 176.497 175.510 0.085 0.000 1.015 34 N CA 1.265 54.278 53.050 -0.062 0.000 0.862 34 N CB -0.103 38.278 38.487 -0.176 0.000 0.986 34 N HN 0.312 nan 8.380 nan 0.000 0.429 35 W N 0.110 121.453 121.300 0.070 0.000 3.077 35 W HA 0.344 5.004 4.660 0.001 0.000 0.245 35 W C 1.561 178.116 176.519 0.061 0.000 1.316 35 W CA 0.872 58.262 57.345 0.075 0.000 1.537 35 W CB -1.114 28.418 29.460 0.119 0.000 1.131 35 W HN 0.318 nan 8.180 nan 0.000 0.695 36 G N -0.268 108.670 108.800 0.230 0.000 2.176 36 G HA2 -0.285 3.675 3.960 0.001 0.000 0.253 36 G HA3 -0.285 3.675 3.960 0.001 0.000 0.253 36 G C 0.088 175.064 174.900 0.126 0.000 0.979 36 G CA -0.151 45.034 45.100 0.142 0.000 0.641 36 G HN 0.034 nan 8.290 nan 0.000 0.530 37 L N 1.804 123.139 121.223 0.185 0.000 2.480 37 L HA 0.366 4.707 4.340 0.001 0.000 0.243 37 L C 1.836 178.746 176.870 0.066 0.000 1.315 37 L CA 0.352 55.261 54.840 0.115 0.000 1.231 37 L CB -0.051 42.113 42.059 0.175 0.000 1.444 37 L HN 0.274 nan 8.230 nan 0.000 0.409 38 K N 0.309 120.731 120.400 0.036 0.000 2.044 38 K HA -0.225 4.095 4.320 0.001 0.000 0.210 38 K C 1.943 178.547 176.600 0.006 0.000 1.049 38 K CA 1.466 57.764 56.287 0.017 0.000 0.927 38 K CB 0.046 32.547 32.500 0.001 0.000 0.713 38 K HN 0.342 nan 8.250 nan 0.000 0.443 39 R N 0.831 121.323 120.500 -0.014 0.000 2.096 39 R HA -0.145 4.196 4.340 0.001 0.000 0.235 39 R C 2.108 178.416 176.300 0.012 0.000 1.127 39 R CA 1.085 57.181 56.100 -0.008 0.000 0.968 39 R CB -0.092 30.193 30.300 -0.025 0.000 0.861 39 R HN 0.045 nan 8.270 nan 0.000 0.440 40 L N 1.372 122.576 121.223 -0.032 0.000 2.093 40 L HA -0.103 4.237 4.340 0.001 0.000 0.208 40 L C 2.037 178.975 176.870 0.114 0.000 1.085 40 L CA 1.782 56.581 54.840 -0.068 0.000 0.755 40 L CB -1.170 40.558 42.059 -0.551 0.000 0.904 40 L HN 0.297 nan 8.230 nan 0.000 0.435 41 N N -0.319 118.472 118.700 0.152 0.000 2.069 41 N HA -0.218 4.523 4.740 0.001 0.000 0.191 41 N C 1.436 176.988 175.510 0.071 0.000 1.031 41 N CA 1.844 54.980 53.050 0.145 0.000 0.852 41 N CB -0.008 38.513 38.487 0.057 0.000 1.018 41 N HN 0.277 nan 8.380 nan 0.000 0.423 42 D N -0.368 120.059 120.400 0.045 0.000 2.097 42 D HA -0.107 4.534 4.640 0.001 0.000 0.195 42 D C 2.115 178.506 176.300 0.153 0.000 0.989 42 D CA 1.029 55.085 54.000 0.094 0.000 0.827 42 D CB -0.597 40.256 40.800 0.088 0.000 0.966 42 D HN 0.175 nan 8.370 nan 0.000 0.456 43 V N 1.595 121.498 119.914 -0.018 0.000 2.343 43 V HA -0.184 3.936 4.120 0.001 0.000 0.247 43 V C 2.373 178.304 176.094 -0.272 0.000 1.051 43 V CA 1.541 63.678 62.300 -0.272 0.000 1.036 43 V CB -0.397 31.000 31.823 -0.709 0.000 0.654 43 V HN 0.168 nan 8.190 nan 0.000 0.451 44 E N -0.638 119.515 120.200 -0.077 0.000 2.106 44 E HA -0.226 4.125 4.350 0.001 0.000 0.192 44 E C 2.100 178.647 176.600 -0.088 0.000 0.984 44 E CA 1.446 57.849 56.400 0.004 0.000 0.806 44 E CB -0.324 29.579 29.700 0.339 0.000 0.750 44 E HN 0.754 nan 8.360 nan 0.000 0.458 45 Y N 1.659 121.838 120.300 -0.203 0.000 2.114 45 Y HA -0.293 4.257 4.550 0.000 0.000 0.282 45 Y C 2.161 177.832 175.900 -0.382 0.000 1.165 45 Y CA 2.230 60.138 58.100 -0.319 0.000 1.148 45 Y CB -0.437 37.800 38.460 -0.371 0.000 0.972 45 Y HN 0.152 nan 8.280 nan 0.000 0.504 46 H N -0.242 118.726 119.070 -0.170 0.000 2.353 46 H HA -0.135 4.421 4.556 0.000 0.000 0.300 46 H C 2.126 177.206 175.328 -0.414 0.000 1.090 46 H CA 1.973 57.854 56.048 -0.279 0.000 1.327 46 H CB -0.172 29.473 29.762 -0.195 0.000 1.383 46 H HN 0.474 nan 8.280 nan 0.000 0.508 47 E N -0.115 119.789 120.200 -0.493 0.000 2.085 47 E HA -0.211 4.140 4.350 0.001 0.000 0.194 47 E C 2.380 178.572 176.600 -0.679 0.000 0.994 47 E CA 1.118 57.017 56.400 -0.835 0.000 0.801 47 E CB -0.141 28.709 29.700 -1.416 0.000 0.743 47 E HN 0.266 nan 8.360 nan 0.000 0.453 48 S N 0.587 115.978 115.700 -0.514 0.000 2.359 48 S HA -0.170 4.300 4.470 0.001 0.000 0.223 48 S C 1.990 176.448 174.600 -0.237 0.000 1.039 48 S CA 1.077 59.144 58.200 -0.221 0.000 1.042 48 S CB -0.145 63.027 63.200 -0.047 0.000 0.915 48 S HN 0.156 nan 8.310 nan 0.000 0.439 49 I N 2.071 122.415 120.570 -0.377 0.000 2.208 49 I HA -0.159 4.012 4.170 0.001 0.000 0.245 49 I C 2.041 178.014 176.117 -0.239 0.000 1.097 49 I CA 1.464 62.577 61.300 -0.311 0.000 1.363 49 I CB -1.748 36.030 38.000 -0.371 0.000 1.051 49 I HN 0.297 nan 8.210 nan 0.000 0.413 50 D N 0.984 121.231 120.400 -0.254 0.000 2.123 50 D HA -0.174 4.467 4.640 0.001 0.000 0.196 50 D C 2.137 178.137 176.300 -0.500 0.000 0.992 50 D CA 1.080 54.889 54.000 -0.319 0.000 0.833 50 D CB -0.110 40.578 40.800 -0.186 0.000 0.954 50 D HN 0.376 nan 8.370 nan 0.000 0.455 51 E N 0.224 120.274 120.200 -0.250 0.000 2.072 51 E HA -0.094 4.256 4.350 0.001 0.000 0.191 51 E C 2.323 178.900 176.600 -0.039 0.000 0.985 51 E CA 0.372 56.726 56.400 -0.076 0.000 0.801 51 E CB -0.350 29.421 29.700 0.119 0.000 0.750 51 E HN 0.417 nan 8.360 nan 0.000 0.452 52 M N 0.864 120.420 119.600 -0.074 0.000 2.088 52 M HA -0.243 4.238 4.480 0.001 0.000 0.256 52 M C 2.257 178.527 176.300 -0.050 0.000 1.071 52 M CA 1.826 57.091 55.300 -0.058 0.000 1.097 52 M CB -0.514 32.029 32.600 -0.094 0.000 1.315 52 M HN 0.005 nan 8.290 nan 0.000 0.406 53 K N -0.813 119.524 120.400 -0.106 0.000 2.097 53 K HA -0.157 4.163 4.320 0.001 0.000 0.206 53 K C 1.662 178.255 176.600 -0.011 0.000 1.049 53 K CA 1.494 57.735 56.287 -0.075 0.000 0.933 53 K CB -0.430 32.006 32.500 -0.106 0.000 0.717 53 K HN 0.577 nan 8.250 nan 0.000 0.442 54 H N 0.250 119.298 119.070 -0.037 0.000 2.290 54 H HA -0.123 4.434 4.556 0.000 0.000 0.298 54 H C 2.273 177.571 175.328 -0.051 0.000 1.087 54 H CA 0.809 56.799 56.048 -0.096 0.000 1.291 54 H CB -0.064 29.691 29.762 -0.012 0.000 1.369 54 H HN 0.279 nan 8.280 nan 0.000 0.492 55 A N 1.057 124.005 122.820 0.213 0.000 1.917 55 A HA -0.282 4.038 4.320 0.001 0.000 0.219 55 A C 2.037 179.713 177.584 0.155 0.000 1.182 55 A CA 2.100 54.280 52.037 0.238 0.000 0.633 55 A CB -0.538 18.552 19.000 0.149 0.000 0.819 55 A HN 0.428 nan 8.150 nan 0.000 0.448 56 D N -0.679 119.764 120.400 0.073 0.000 2.123 56 D HA -0.155 4.486 4.640 0.001 0.000 0.196 56 D C 2.183 178.501 176.300 0.030 0.000 0.992 56 D CA 1.377 55.403 54.000 0.043 0.000 0.833 56 D CB -0.204 40.604 40.800 0.013 0.000 0.954 56 D HN 0.475 nan 8.370 nan 0.000 0.455 57 R N -1.109 119.376 120.500 -0.025 0.000 2.081 57 R HA -0.163 4.178 4.340 0.001 0.000 0.235 57 R C 2.431 178.706 176.300 -0.041 0.000 1.131 57 R CA 1.289 57.339 56.100 -0.083 0.000 0.960 57 R CB -0.485 29.699 30.300 -0.193 0.000 0.856 57 R HN 0.343 nan 8.270 nan 0.000 0.436 58 Y N 0.905 121.240 120.300 0.060 0.000 2.145 58 Y HA -0.150 4.400 4.550 0.001 0.000 0.286 58 Y C 2.242 178.176 175.900 0.057 0.000 1.145 58 Y CA 0.921 59.055 58.100 0.058 0.000 1.148 58 Y CB -0.538 37.956 38.460 0.058 0.000 0.981 58 Y HN -0.023 nan 8.280 nan 0.000 0.507 59 I N 0.078 120.774 120.570 0.209 0.000 2.151 59 I HA -0.346 3.825 4.170 0.001 0.000 0.243 59 I C 2.200 178.384 176.117 0.110 0.000 1.080 59 I CA 1.789 63.166 61.300 0.129 0.000 1.339 59 I CB -0.441 37.614 38.000 0.092 0.000 1.039 59 I HN 0.311 nan 8.210 nan 0.000 0.409 60 E N 0.138 120.395 120.200 0.095 0.000 2.072 60 E HA -0.249 4.102 4.350 0.001 0.000 0.191 60 E C 2.246 178.922 176.600 0.128 0.000 0.985 60 E CA 0.856 57.308 56.400 0.087 0.000 0.801 60 E CB -0.063 29.665 29.700 0.046 0.000 0.750 60 E HN 0.228 nan 8.360 nan 0.000 0.452 61 R N 1.238 121.823 120.500 0.141 0.000 2.066 61 R HA -0.083 4.258 4.340 0.001 0.000 0.232 61 R C 2.054 178.477 176.300 0.206 0.000 1.131 61 R CA 1.167 57.383 56.100 0.193 0.000 0.955 61 R CB -0.482 29.926 30.300 0.180 0.000 0.851 61 R HN 0.138 nan 8.270 nan 0.000 0.432 62 I N 0.111 120.781 120.570 0.165 0.000 2.163 62 I HA -0.300 3.870 4.170 0.001 0.000 0.243 62 I C 1.713 177.888 176.117 0.097 0.000 1.085 62 I CA 0.859 62.230 61.300 0.117 0.000 1.347 62 I CB -0.364 37.693 38.000 0.095 0.000 1.044 62 I HN 0.152 nan 8.210 nan 0.000 0.408 63 L N 0.014 121.302 121.223 0.107 0.000 2.012 63 L HA -0.253 4.087 4.340 0.001 0.000 0.210 63 L C 2.405 179.351 176.870 0.126 0.000 1.073 63 L CA 1.932 56.830 54.840 0.096 0.000 0.748 63 L CB -1.455 40.661 42.059 0.095 0.000 0.891 63 L HN 0.219 nan 8.230 nan 0.000 0.431 64 F N -0.314 119.655 119.950 0.032 0.000 2.126 64 F HA -0.213 4.314 4.527 0.000 0.000 0.299 64 F C 2.024 177.841 175.800 0.029 0.000 1.096 64 F CA 1.148 59.165 58.000 0.028 0.000 1.255 64 F CB -0.269 38.748 39.000 0.029 0.000 0.997 64 F HN 0.017 nan 8.300 nan 0.000 0.479 65 L N 1.080 122.240 121.223 -0.105 0.000 2.675 65 L HA -0.005 4.335 4.340 0.001 0.000 0.238 65 L C 0.777 177.569 176.870 -0.131 0.000 1.155 65 L CA 0.851 55.580 54.840 -0.186 0.000 0.881 65 L CB -1.650 40.403 42.059 -0.011 0.000 1.008 65 L HN 0.314 nan 8.230 nan 0.000 0.443 66 E N -1.664 118.478 120.200 -0.097 0.000 2.957 66 E HA -0.184 4.167 4.350 0.001 0.000 0.287 66 E C 0.860 177.443 176.600 -0.027 0.000 0.976 66 E CA 0.371 56.734 56.400 -0.061 0.000 0.907 66 E CB -1.651 27.998 29.700 -0.085 0.000 1.456 66 E HN 0.573 nan 8.360 nan 0.000 0.421 67 G N -0.042 108.754 108.800 -0.007 0.000 2.568 67 G HA2 0.688 4.648 3.960 0.001 0.000 0.293 67 G HA3 0.688 4.648 3.960 0.001 0.000 0.293 67 G C -0.577 174.328 174.900 0.009 0.000 1.347 67 G CA -0.769 44.332 45.100 0.001 0.000 1.039 67 G HN 0.022 nan 8.290 nan 0.000 0.523 68 L N 1.010 122.237 121.223 0.006 0.000 2.319 68 L HA 0.354 4.694 4.340 0.001 0.000 0.281 68 L C -2.211 174.666 176.870 0.011 0.000 1.005 68 L CA -1.591 53.254 54.840 0.009 0.000 0.828 68 L CB 2.682 44.741 42.059 -0.000 0.000 1.227 68 L HN 0.257 nan 8.230 nan 0.000 0.415 69 P HA 0.033 nan 4.420 nan 0.000 0.267 69 P C -0.980 176.326 177.300 0.010 0.000 1.205 69 P CA -0.176 62.939 63.100 0.025 0.000 0.765 69 P CB 0.408 32.132 31.700 0.040 0.000 0.828 70 N N 3.620 122.319 118.700 -0.000 0.000 2.558 70 N HA 0.115 4.855 4.740 0.001 0.000 0.233 70 N C -0.036 175.472 175.510 -0.003 0.000 1.038 70 N CA -0.026 53.019 53.050 -0.007 0.000 0.934 70 N CB -0.194 38.281 38.487 -0.020 0.000 1.175 70 N HN 0.318 nan 8.380 nan 0.000 0.512 71 L N 2.133 123.356 121.223 0.001 0.000 2.791 71 L HA 0.191 4.532 4.340 0.001 0.000 0.239 71 L C 1.354 178.222 176.870 -0.005 0.000 1.203 71 L CA 0.004 54.845 54.840 0.002 0.000 1.002 71 L CB 0.247 42.310 42.059 0.006 0.000 1.295 71 L HN 0.444 nan 8.230 nan 0.000 0.504 72 Q N 0.084 119.880 119.800 -0.008 0.000 2.396 72 Q HA 0.063 4.403 4.340 0.001 0.000 0.220 72 Q C 0.018 176.011 176.000 -0.012 0.000 0.900 72 Q CA 0.679 56.476 55.803 -0.010 0.000 0.925 72 Q CB 0.725 29.456 28.738 -0.011 0.000 1.065 72 Q HN 0.222 nan 8.270 nan 0.000 0.535 73 D N 1.250 121.642 120.400 -0.014 0.000 2.380 73 D HA 0.165 4.805 4.640 0.001 0.000 0.230 73 D C -0.789 175.503 176.300 -0.013 0.000 1.154 73 D CA -0.026 53.965 54.000 -0.015 0.000 0.859 73 D CB 0.879 41.667 40.800 -0.019 0.000 1.045 73 D HN 0.260 nan 8.370 nan 0.000 0.495 74 L N 2.347 123.562 121.223 -0.012 0.000 2.264 74 L HA 0.399 4.739 4.340 0.001 0.000 0.289 74 L C 1.065 177.928 176.870 -0.011 0.000 1.044 74 L CA -0.444 54.390 54.840 -0.010 0.000 0.807 74 L CB 1.221 43.273 42.059 -0.011 0.000 1.192 74 L HN 0.329 nan 8.230 nan 0.000 0.425 75 G N 3.289 112.083 108.800 -0.009 0.000 2.583 75 G HA2 0.049 4.009 3.960 0.001 0.000 0.275 75 G HA3 0.049 4.009 3.960 0.001 0.000 0.275 75 G C -0.466 174.428 174.900 -0.010 0.000 1.342 75 G CA -0.499 44.596 45.100 -0.010 0.000 1.030 75 G HN 0.663 nan 8.290 nan 0.000 0.520 76 K N -0.511 119.883 120.400 -0.009 0.000 2.248 76 K HA 0.421 4.742 4.320 0.001 0.000 0.281 76 K C -0.555 176.038 176.600 -0.013 0.000 1.054 76 K CA -0.523 55.759 56.287 -0.009 0.000 0.903 76 K CB 0.916 33.413 32.500 -0.005 0.000 1.077 76 K HN 0.078 nan 8.250 nan 0.000 0.474 77 L N 3.674 124.886 121.223 -0.017 0.000 2.416 77 L HA 0.220 4.561 4.340 0.001 0.000 0.272 77 L C -0.073 176.788 176.870 -0.015 0.000 1.161 77 L CA 0.354 55.177 54.840 -0.029 0.000 0.845 77 L CB 0.519 42.557 42.059 -0.036 0.000 1.119 77 L HN 0.806 nan 8.230 nan 0.000 0.464 78 N N 3.195 121.887 118.700 -0.013 0.000 2.706 78 N HA 0.240 4.980 4.740 0.001 0.000 0.240 78 N C 0.641 176.191 175.510 0.066 0.000 1.039 78 N CA -0.352 52.710 53.050 0.021 0.000 0.888 78 N CB 0.435 38.935 38.487 0.022 0.000 1.128 78 N HN 0.385 nan 8.380 nan 0.000 0.512 79 I N 1.353 121.973 120.570 0.083 0.000 2.163 79 I HA 0.163 4.334 4.170 0.001 0.000 0.240 79 I C 1.399 177.650 176.117 0.224 0.000 1.081 79 I CA 1.474 62.885 61.300 0.185 0.000 1.353 79 I CB -1.895 36.167 38.000 0.103 0.000 1.054 79 I HN 0.692 nan 8.210 nan 0.000 0.407 80 G N 1.076 109.945 108.800 0.115 0.000 2.712 80 G HA2 -0.159 3.801 3.960 0.001 0.000 0.686 80 G HA3 -0.159 3.801 3.960 0.001 0.000 0.686 80 G C 0.269 175.222 174.900 0.088 0.000 1.321 80 G CA -0.246 44.902 45.100 0.081 0.000 0.813 80 G HN 0.289 nan 8.290 nan 0.000 0.599 81 E N 0.047 120.303 120.200 0.093 0.000 2.372 81 E HA 0.124 4.474 4.350 0.001 0.000 0.201 81 E C 0.769 177.466 176.600 0.162 0.000 0.938 81 E CA 1.379 57.854 56.400 0.125 0.000 0.944 81 E CB 0.635 30.380 29.700 0.076 0.000 0.937 81 E HN 0.819 nan 8.360 nan 0.000 0.495 82 D N -1.650 118.819 120.400 0.114 0.000 2.493 82 D HA 0.201 4.841 4.640 0.001 0.000 0.239 82 D C 1.116 177.519 176.300 0.173 0.000 1.049 82 D CA -0.788 53.261 54.000 0.082 0.000 1.008 82 D CB 1.251 42.046 40.800 -0.009 0.000 1.398 82 D HN -0.330 nan 8.370 nan 0.000 0.513 83 V N -0.106 119.932 119.914 0.208 0.000 2.250 83 V HA -0.298 3.823 4.120 0.001 0.000 0.250 83 V C 2.344 178.550 176.094 0.187 0.000 1.060 83 V CA 2.512 65.020 62.300 0.347 0.000 1.030 83 V CB -0.832 31.160 31.823 0.282 0.000 0.643 83 V HN 0.782 nan 8.190 nan 0.000 0.445 84 E N -0.360 119.877 120.200 0.062 0.000 2.072 84 E HA -0.259 4.091 4.350 0.001 0.000 0.191 84 E C 2.325 178.938 176.600 0.022 0.000 0.985 84 E CA 1.393 57.792 56.400 -0.002 0.000 0.801 84 E CB -0.123 29.548 29.700 -0.048 0.000 0.750 84 E HN 0.690 nan 8.360 nan 0.000 0.452 85 E N -0.099 120.122 120.200 0.034 0.000 2.077 85 E HA -0.219 4.131 4.350 0.001 0.000 0.193 85 E C 2.095 178.720 176.600 0.040 0.000 0.989 85 E CA 1.282 57.703 56.400 0.035 0.000 0.800 85 E CB -0.004 29.719 29.700 0.038 0.000 0.746 85 E HN 0.325 nan 8.360 nan 0.000 0.452 86 M N -0.018 119.591 119.600 0.016 0.000 2.065 86 M HA -0.211 4.269 4.480 0.001 0.000 0.259 86 M C 2.200 178.520 176.300 0.033 0.000 1.069 86 M CA 1.132 56.345 55.300 -0.144 0.000 1.110 86 M CB -0.232 32.112 32.600 -0.427 0.000 1.328 86 M HN 0.145 nan 8.290 nan 0.000 0.405 87 L N 0.151 121.454 121.223 0.133 0.000 2.083 87 L HA -0.164 4.177 4.340 0.001 0.000 0.209 87 L C 2.453 179.384 176.870 0.103 0.000 1.083 87 L CA 1.838 56.773 54.840 0.157 0.000 0.752 87 L CB -0.953 41.155 42.059 0.081 0.000 0.899 87 L HN 0.237 nan 8.230 nan 0.000 0.433 88 R N -1.286 119.249 120.500 0.059 0.000 2.081 88 R HA -0.102 4.239 4.340 0.001 0.000 0.235 88 R C 2.299 178.637 176.300 0.063 0.000 1.131 88 R CA 1.431 57.559 56.100 0.047 0.000 0.960 88 R CB -0.459 29.856 30.300 0.024 0.000 0.856 88 R HN 0.315 nan 8.270 nan 0.000 0.436 89 S N 1.147 116.897 115.700 0.084 0.000 2.370 89 S HA -0.151 4.319 4.470 0.001 0.000 0.226 89 S C 1.277 175.911 174.600 0.057 0.000 1.033 89 S CA 1.556 59.804 58.200 0.081 0.000 1.011 89 S CB -0.277 62.996 63.200 0.122 0.000 0.852 89 S HN 0.303 nan 8.310 nan 0.000 0.457 90 D N 1.346 121.800 120.400 0.090 0.000 2.097 90 D HA -0.063 4.577 4.640 0.001 0.000 0.195 90 D C 1.931 178.267 176.300 0.060 0.000 0.989 90 D CA 0.607 54.607 54.000 -0.001 0.000 0.827 90 D CB -0.610 40.239 40.800 0.083 0.000 0.966 90 D HN 0.206 nan 8.370 nan 0.000 0.456 91 L N 1.071 122.359 121.223 0.107 0.000 2.042 91 L HA -0.139 4.201 4.340 0.001 0.000 0.210 91 L C 2.126 179.042 176.870 0.077 0.000 1.076 91 L CA 1.892 56.795 54.840 0.106 0.000 0.749 91 L CB -0.925 41.182 42.059 0.079 0.000 0.893 91 L HN -0.002 nan 8.230 nan 0.000 0.432 92 A N -0.734 122.118 122.820 0.053 0.000 1.877 92 A HA -0.205 4.116 4.320 0.001 0.000 0.216 92 A C 2.372 179.979 177.584 0.037 0.000 1.186 92 A CA 1.965 54.027 52.037 0.041 0.000 0.620 92 A CB -0.957 18.061 19.000 0.031 0.000 0.822 92 A HN 0.498 nan 8.150 nan 0.000 0.443 93 L N -0.564 120.673 121.223 0.023 0.000 2.012 93 L HA -0.214 4.126 4.340 0.001 0.000 0.210 93 L C 2.743 179.647 176.870 0.057 0.000 1.073 93 L CA 1.663 56.512 54.840 0.016 0.000 0.748 93 L CB -0.388 41.648 42.059 -0.038 0.000 0.891 93 L HN 0.444 nan 8.230 nan 0.000 0.431 94 E N -0.413 119.842 120.200 0.091 0.000 2.077 94 E HA -0.222 4.128 4.350 0.001 0.000 0.193 94 E C 2.185 178.848 176.600 0.105 0.000 0.989 94 E CA 0.923 57.409 56.400 0.144 0.000 0.800 94 E CB -0.254 29.574 29.700 0.214 0.000 0.746 94 E HN 0.294 nan 8.360 nan 0.000 0.452 95 L N 1.635 122.909 121.223 0.084 0.000 2.042 95 L HA -0.195 4.146 4.340 0.001 0.000 0.210 95 L C 1.756 178.656 176.870 0.051 0.000 1.076 95 L CA 1.756 56.634 54.840 0.063 0.000 0.749 95 L CB -1.017 41.074 42.059 0.054 0.000 0.893 95 L HN 0.052 nan 8.230 nan 0.000 0.432 96 D N -1.288 119.141 120.400 0.047 0.000 2.097 96 D HA -0.147 4.494 4.640 0.001 0.000 0.195 96 D C 2.163 178.490 176.300 0.045 0.000 0.989 96 D CA 1.350 55.374 54.000 0.040 0.000 0.827 96 D CB -0.307 40.513 40.800 0.033 0.000 0.966 96 D HN 0.387 nan 8.370 nan 0.000 0.456 97 G N 0.481 109.317 108.800 0.059 0.000 2.446 97 G HA2 -0.262 3.699 3.960 0.001 0.000 0.217 97 G HA3 -0.262 3.699 3.960 0.001 0.000 0.217 97 G C 1.674 176.607 174.900 0.057 0.000 1.168 97 G CA 1.039 46.179 45.100 0.067 0.000 0.771 97 G HN 0.365 nan 8.290 nan 0.000 0.551 98 A N 0.680 123.534 122.820 0.056 0.000 1.908 98 A HA -0.060 4.261 4.320 0.001 0.000 0.218 98 A C 2.213 179.814 177.584 0.029 0.000 1.181 98 A CA 2.226 54.287 52.037 0.041 0.000 0.627 98 A CB -0.490 18.536 19.000 0.044 0.000 0.818 98 A HN 0.417 nan 8.150 nan 0.000 0.445 99 K N -0.325 120.093 120.400 0.031 0.000 2.020 99 K HA -0.233 4.087 4.320 0.001 0.000 0.212 99 K C 1.776 178.389 176.600 0.021 0.000 1.050 99 K CA 1.834 58.135 56.287 0.024 0.000 0.929 99 K CB -0.269 32.247 32.500 0.027 0.000 0.714 99 K HN 0.476 nan 8.250 nan 0.000 0.443 100 N N 1.009 119.726 118.700 0.029 0.000 2.149 100 N HA -0.180 4.561 4.740 0.001 0.000 0.188 100 N C 1.947 177.459 175.510 0.003 0.000 1.019 100 N CA 1.115 54.185 53.050 0.032 0.000 0.857 100 N CB -0.337 38.177 38.487 0.046 0.000 0.997 100 N HN 0.209 nan 8.380 nan 0.000 0.426 101 L N 1.001 122.228 121.223 0.008 0.000 2.012 101 L HA -0.138 4.203 4.340 0.001 0.000 0.210 101 L C 2.530 179.379 176.870 -0.035 0.000 1.073 101 L CA 1.227 56.064 54.840 -0.005 0.000 0.748 101 L CB -0.228 41.841 42.059 0.017 0.000 0.891 101 L HN 0.117 nan 8.230 nan 0.000 0.431 102 R N -0.459 120.028 120.500 -0.022 0.000 2.103 102 R HA -0.239 4.101 4.340 0.001 0.000 0.242 102 R C 2.237 178.504 176.300 -0.054 0.000 1.142 102 R CA 1.807 57.891 56.100 -0.028 0.000 0.960 102 R CB -0.362 29.932 30.300 -0.010 0.000 0.858 102 R HN 0.430 nan 8.270 nan 0.000 0.439 103 E N 0.414 120.574 120.200 -0.066 0.000 2.031 103 E HA -0.189 4.162 4.350 0.001 0.000 0.193 103 E C 2.008 178.430 176.600 -0.297 0.000 0.994 103 E CA 1.168 57.504 56.400 -0.107 0.000 0.800 103 E CB -0.051 29.622 29.700 -0.045 0.000 0.752 103 E HN 0.373 nan 8.360 nan 0.000 0.447 104 A N 1.120 123.673 122.820 -0.444 0.000 1.908 104 A HA -0.179 4.141 4.320 0.001 0.000 0.218 104 A C 2.161 179.573 177.584 -0.287 0.000 1.181 104 A CA 1.349 52.977 52.037 -0.681 0.000 0.627 104 A CB -0.669 18.086 19.000 -0.409 0.000 0.818 104 A HN 0.327 nan 8.150 nan 0.000 0.445 105 I N -0.334 120.148 120.570 -0.145 0.000 2.163 105 I HA -0.242 3.929 4.170 0.001 0.000 0.243 105 I C 2.755 178.826 176.117 -0.078 0.000 1.085 105 I CA 1.242 62.497 61.300 -0.074 0.000 1.347 105 I CB -0.791 37.185 38.000 -0.040 0.000 1.044 105 I HN 0.403 nan 8.210 nan 0.000 0.408 106 G N -0.092 108.662 108.800 -0.076 0.000 2.446 106 G HA2 -0.346 3.614 3.960 0.001 0.000 0.217 106 G HA3 -0.346 3.614 3.960 0.001 0.000 0.217 106 G C 1.644 176.499 174.900 -0.075 0.000 1.168 106 G CA 0.973 46.037 45.100 -0.060 0.000 0.771 106 G HN 0.356 nan 8.290 nan 0.000 0.551 107 Y N 1.974 122.166 120.300 -0.180 0.000 2.114 107 Y HA -0.025 4.526 4.550 0.000 0.000 0.284 107 Y C 3.004 178.831 175.900 -0.123 0.000 1.143 107 Y CA 1.596 59.615 58.100 -0.135 0.000 1.135 107 Y CB -0.532 37.834 38.460 -0.156 0.000 0.980 107 Y HN 0.257 nan 8.280 nan 0.000 0.499 108 A N -0.114 122.620 122.820 -0.143 0.000 1.948 108 A HA -0.276 4.044 4.320 0.001 0.000 0.220 108 A C 2.200 179.585 177.584 -0.333 0.000 1.177 108 A CA 2.082 54.008 52.037 -0.187 0.000 0.636 108 A CB -1.127 17.834 19.000 -0.065 0.000 0.815 108 A HN 0.670 nan 8.150 nan 0.000 0.449 109 D N 0.018 120.257 120.400 -0.268 0.000 2.097 109 D HA -0.169 4.472 4.640 0.001 0.000 0.195 109 D C 2.329 178.360 176.300 -0.448 0.000 0.989 109 D CA 2.097 55.926 54.000 -0.285 0.000 0.827 109 D CB -0.026 40.712 40.800 -0.104 0.000 0.966 109 D HN 0.529 nan 8.370 nan 0.000 0.456 110 S N 0.401 115.857 115.700 -0.407 0.000 2.382 110 S HA -0.159 4.311 4.470 0.001 0.000 0.228 110 S C 2.161 176.454 174.600 -0.512 0.000 1.027 110 S CA 1.537 59.484 58.200 -0.422 0.000 0.991 110 S CB -0.857 62.158 63.200 -0.308 0.000 0.823 110 S HN 0.232 nan 8.310 nan 0.000 0.469 111 V N -1.665 117.907 119.914 -0.570 0.000 3.636 111 V HA 0.307 4.427 4.120 0.001 0.000 0.279 111 V C 0.434 176.371 176.094 -0.263 0.000 1.263 111 V CA 0.408 62.499 62.300 -0.348 0.000 1.182 111 V CB -2.331 29.298 31.823 -0.323 0.000 0.955 111 V HN 0.619 nan 8.190 nan 0.000 0.443 112 H N -0.996 117.793 119.070 -0.467 0.000 2.958 112 H HA -0.157 4.399 4.556 0.000 0.000 0.274 112 H C 0.482 175.346 175.328 -0.775 0.000 1.184 112 H CA 1.159 56.735 56.048 -0.786 0.000 1.143 112 H CB -2.065 27.498 29.762 -0.333 0.000 1.297 112 H HN 0.665 nan 8.280 nan 0.000 0.356 113 D N 0.130 120.233 120.400 -0.496 0.000 2.713 113 D HA 0.044 4.685 4.640 0.001 0.000 0.229 113 D C 0.697 176.862 176.300 -0.225 0.000 1.136 113 D CA -0.166 53.688 54.000 -0.242 0.000 1.010 113 D CB -0.393 40.345 40.800 -0.104 0.000 1.084 113 D HN 0.361 nan 8.370 nan 0.000 0.495 114 Y N 0.377 120.695 120.300 0.029 0.000 2.224 114 Y HA -0.205 4.345 4.550 0.000 0.000 0.289 114 Y C 2.421 178.333 175.900 0.021 0.000 1.146 114 Y CA 0.531 58.640 58.100 0.015 0.000 1.182 114 Y CB -0.589 37.885 38.460 0.023 0.000 0.983 114 Y HN 0.155 nan 8.280 nan 0.000 0.524 115 V N -1.021 118.994 119.914 0.167 0.000 2.295 115 V HA -0.284 3.836 4.120 0.001 0.000 0.246 115 V C 2.274 178.418 176.094 0.083 0.000 1.049 115 V CA 2.130 64.495 62.300 0.108 0.000 1.024 115 V CB -0.936 30.948 31.823 0.101 0.000 0.648 115 V HN 0.351 nan 8.190 nan 0.000 0.447 116 S N -0.587 115.163 115.700 0.084 0.000 2.370 116 S HA -0.240 4.230 4.470 0.001 0.000 0.226 116 S C 2.083 176.722 174.600 0.065 0.000 1.033 116 S CA 1.771 60.022 58.200 0.085 0.000 1.011 116 S CB -0.411 62.848 63.200 0.097 0.000 0.852 116 S HN 0.530 nan 8.310 nan 0.000 0.457 117 R N 1.184 121.711 120.500 0.046 0.000 2.080 117 R HA -0.165 4.175 4.340 0.001 0.000 0.236 117 R C 1.539 177.865 176.300 0.043 0.000 1.137 117 R CA 2.045 58.169 56.100 0.039 0.000 0.943 117 R CB -0.456 29.871 30.300 0.046 0.000 0.846 117 R HN 0.245 nan 8.270 nan 0.000 0.431 118 D N 0.306 120.740 120.400 0.057 0.000 2.123 118 D HA -0.224 4.416 4.640 0.001 0.000 0.196 118 D C 1.833 178.135 176.300 0.004 0.000 0.992 118 D CA 1.445 55.464 54.000 0.032 0.000 0.833 118 D CB -0.223 40.599 40.800 0.037 0.000 0.954 118 D HN 0.276 nan 8.370 nan 0.000 0.455 119 M N -0.341 119.261 119.600 0.003 0.000 2.089 119 M HA -0.242 4.238 4.480 0.001 0.000 0.257 119 M C 1.926 178.191 176.300 -0.058 0.000 1.071 119 M CA 1.534 56.813 55.300 -0.035 0.000 1.096 119 M CB -0.037 32.548 32.600 -0.026 0.000 1.330 119 M HN 0.025 nan 8.290 nan 0.000 0.403 120 M N -0.346 119.251 119.600 -0.006 0.000 2.175 120 M HA -0.168 4.312 4.480 0.001 0.000 0.264 120 M C 2.022 178.306 176.300 -0.026 0.000 1.063 120 M CA 1.438 56.741 55.300 0.006 0.000 1.119 120 M CB -0.534 32.103 32.600 0.061 0.000 1.377 120 M HN 0.346 nan 8.290 nan 0.000 0.415 121 I N 0.268 120.827 120.570 -0.018 0.000 2.264 121 I HA -0.276 3.894 4.170 0.001 0.000 0.248 121 I C 2.171 178.264 176.117 -0.041 0.000 1.111 121 I CA 1.422 62.708 61.300 -0.023 0.000 1.382 121 I CB -0.537 37.457 38.000 -0.009 0.000 1.060 121 I HN 0.373 nan 8.210 nan 0.000 0.418 122 E N 1.084 121.253 120.200 -0.051 0.000 2.058 122 E HA -0.219 4.132 4.350 0.001 0.000 0.194 122 E C 2.297 178.830 176.600 -0.111 0.000 0.997 122 E CA 1.416 57.778 56.400 -0.064 0.000 0.801 122 E CB -0.128 29.536 29.700 -0.061 0.000 0.746 122 E HN 0.494 nan 8.360 nan 0.000 0.450 123 I N 0.796 121.250 120.570 -0.195 0.000 2.226 123 I HA -0.254 3.917 4.170 0.001 0.000 0.245 123 I C 2.501 178.485 176.117 -0.222 0.000 1.100 123 I CA 0.493 61.567 61.300 -0.377 0.000 1.374 123 I CB -0.194 37.499 38.000 -0.512 0.000 1.057 123 I HN 0.135 nan 8.210 nan 0.000 0.413 124 L N 1.151 122.307 121.223 -0.112 0.000 2.042 124 L HA -0.216 4.124 4.340 0.001 0.000 0.210 124 L C 2.631 179.470 176.870 -0.052 0.000 1.076 124 L CA 1.790 56.595 54.840 -0.059 0.000 0.749 124 L CB -0.718 41.324 42.059 -0.028 0.000 0.893 124 L HN 0.111 nan 8.230 nan 0.000 0.432 125 R N -0.588 119.882 120.500 -0.050 0.000 2.083 125 R HA -0.184 4.156 4.340 0.001 0.000 0.237 125 R C 1.882 178.154 176.300 -0.047 0.000 1.137 125 R CA 1.939 58.019 56.100 -0.034 0.000 0.951 125 R CB -0.351 29.934 30.300 -0.024 0.000 0.851 125 R HN 0.438 nan 8.270 nan 0.000 0.434 126 D N 0.456 120.816 120.400 -0.067 0.000 2.123 126 D HA -0.167 4.473 4.640 0.001 0.000 0.196 126 D C 1.864 177.986 176.300 -0.297 0.000 0.992 126 D CA 1.112 55.046 54.000 -0.109 0.000 0.833 126 D CB -0.205 40.608 40.800 0.020 0.000 0.954 126 D HN 0.297 nan 8.370 nan 0.000 0.455 127 E N 1.021 121.099 120.200 -0.204 0.000 2.077 127 E HA -0.149 4.201 4.350 0.001 0.000 0.193 127 E C 2.030 178.607 176.600 -0.040 0.000 0.989 127 E CA 0.601 56.909 56.400 -0.153 0.000 0.800 127 E CB -0.316 29.378 29.700 -0.009 0.000 0.746 127 E HN 0.523 nan 8.360 nan 0.000 0.452 128 E N 0.241 120.434 120.200 -0.012 0.000 2.118 128 E HA -0.146 4.204 4.350 0.001 0.000 0.195 128 E C 2.127 178.767 176.600 0.067 0.000 0.992 128 E CA 0.988 57.409 56.400 0.035 0.000 0.804 128 E CB -0.265 29.450 29.700 0.026 0.000 0.741 128 E HN 0.322 nan 8.360 nan 0.000 0.458 129 G N 0.452 109.276 108.800 0.040 0.000 2.418 129 G HA2 -0.268 3.692 3.960 0.001 0.000 0.217 129 G HA3 -0.268 3.692 3.960 0.001 0.000 0.217 129 G C 1.095 176.143 174.900 0.245 0.000 1.158 129 G CA 1.038 46.203 45.100 0.108 0.000 0.771 129 G HN 0.382 nan 8.290 nan 0.000 0.545 130 H N 0.054 119.230 119.070 0.176 0.000 2.387 130 H HA 0.038 4.594 4.556 0.000 0.000 0.299 130 H C 2.630 178.137 175.328 0.299 0.000 1.090 130 H CA 0.642 56.843 56.048 0.255 0.000 1.332 130 H CB 0.035 29.957 29.762 0.267 0.000 1.386 130 H HN 0.301 nan 8.280 nan 0.000 0.516 131 I N 0.841 121.605 120.570 0.325 0.000 2.163 131 I HA -0.291 3.879 4.170 0.001 0.000 0.243 131 I C 2.383 178.617 176.117 0.196 0.000 1.085 131 I CA 1.432 62.869 61.300 0.229 0.000 1.347 131 I CB -0.198 37.892 38.000 0.150 0.000 1.044 131 I HN 0.260 nan 8.210 nan 0.000 0.408 132 D N 0.048 120.560 120.400 0.186 0.000 2.104 132 D HA -0.272 4.368 4.640 0.001 0.000 0.194 132 D C 1.884 178.295 176.300 0.184 0.000 0.994 132 D CA 1.378 55.471 54.000 0.155 0.000 0.830 132 D CB -0.228 40.658 40.800 0.144 0.000 0.959 132 D HN 0.405 nan 8.370 nan 0.000 0.452 133 W N 0.839 122.206 121.300 0.112 0.000 2.354 133 W HA -0.130 4.530 4.660 0.001 0.000 0.315 133 W C 2.187 178.772 176.519 0.109 0.000 1.206 133 W CA 1.511 58.919 57.345 0.105 0.000 1.290 133 W CB -0.659 28.869 29.460 0.113 0.000 1.152 133 W HN 0.020 nan 8.180 nan 0.000 0.489 134 L N 0.503 121.806 121.223 0.133 0.000 2.012 134 L HA -0.258 4.082 4.340 0.001 0.000 0.210 134 L C 2.493 179.280 176.870 -0.137 0.000 1.073 134 L CA 2.077 56.874 54.840 -0.072 0.000 0.748 134 L CB -1.035 41.129 42.059 0.175 0.000 0.891 134 L HN 0.060 nan 8.230 nan 0.000 0.431 135 E N -0.574 119.602 120.200 -0.040 0.000 2.058 135 E HA -0.205 4.146 4.350 0.001 0.000 0.194 135 E C 2.120 178.658 176.600 -0.104 0.000 0.997 135 E CA 1.850 58.219 56.400 -0.053 0.000 0.801 135 E CB -0.278 29.418 29.700 -0.006 0.000 0.746 135 E HN 0.474 nan 8.360 nan 0.000 0.450 136 T N 1.512 115.996 114.554 -0.116 0.000 2.746 136 T HA -0.150 4.200 4.350 0.001 0.000 0.267 136 T C 1.625 176.206 174.700 -0.197 0.000 1.039 136 T CA 1.131 63.156 62.100 -0.125 0.000 1.142 136 T CB -0.161 68.657 68.868 -0.084 0.000 0.866 136 T HN 0.127 nan 8.240 nan 0.000 0.444 137 E N 1.257 121.242 120.200 -0.359 0.000 2.058 137 E HA -0.061 4.289 4.350 0.001 0.000 0.194 137 E C 2.367 178.764 176.600 -0.337 0.000 0.997 137 E CA 0.865 57.054 56.400 -0.351 0.000 0.801 137 E CB -0.601 28.754 29.700 -0.575 0.000 0.746 137 E HN 0.461 nan 8.360 nan 0.000 0.450 138 L N 0.939 121.990 121.223 -0.286 0.000 2.079 138 L HA -0.228 4.112 4.340 0.001 0.000 0.210 138 L C 2.044 178.794 176.870 -0.201 0.000 1.081 138 L CA 1.345 56.041 54.840 -0.239 0.000 0.752 138 L CB -0.379 41.588 42.059 -0.152 0.000 0.896 138 L HN 0.028 nan 8.230 nan 0.000 0.433 139 D N -0.496 119.813 120.400 -0.151 0.000 2.117 139 D HA -0.159 4.482 4.640 0.001 0.000 0.198 139 D C 2.091 178.324 176.300 -0.111 0.000 0.982 139 D CA 0.748 54.682 54.000 -0.110 0.000 0.828 139 D CB -0.015 40.741 40.800 -0.073 0.000 0.967 139 D HN 0.007 nan 8.370 nan 0.000 0.464 140 L N 0.672 121.826 121.223 -0.115 0.000 2.079 140 L HA -0.108 4.233 4.340 0.001 0.000 0.210 140 L C 2.069 178.872 176.870 -0.112 0.000 1.081 140 L CA 1.208 56.012 54.840 -0.060 0.000 0.752 140 L CB -0.739 41.333 42.059 0.022 0.000 0.896 140 L HN 0.184 nan 8.230 nan 0.000 0.433 141 I N -0.825 119.539 120.570 -0.344 0.000 2.151 141 I HA -0.362 3.808 4.170 0.001 0.000 0.243 141 I C 2.495 178.506 176.117 -0.177 0.000 1.080 141 I CA 1.091 62.148 61.300 -0.405 0.000 1.339 141 I CB -0.423 37.227 38.000 -0.583 0.000 1.039 141 I HN 0.351 nan 8.210 nan 0.000 0.409 142 Q N 1.272 120.986 119.800 -0.143 0.000 2.050 142 Q HA -0.183 4.157 4.340 0.001 0.000 0.202 142 Q C 2.112 178.079 176.000 -0.054 0.000 0.980 142 Q CA 1.573 57.325 55.803 -0.085 0.000 0.840 142 Q CB -0.572 28.123 28.738 -0.071 0.000 0.898 142 Q HN 0.549 nan 8.270 nan 0.000 0.424 143 K N 0.757 121.130 120.400 -0.046 0.000 2.025 143 K HA -0.035 4.285 4.320 0.001 0.000 0.207 143 K C 2.196 178.791 176.600 -0.008 0.000 1.049 143 K CA 1.663 57.936 56.287 -0.023 0.000 0.933 143 K CB -0.188 32.302 32.500 -0.017 0.000 0.714 143 K HN 0.336 nan 8.250 nan 0.000 0.438 144 M N -1.112 118.492 119.600 0.007 0.000 2.502 144 M HA 0.257 4.737 4.480 0.001 0.000 0.243 144 M C 0.304 176.618 176.300 0.024 0.000 1.130 144 M CA 0.493 55.808 55.300 0.025 0.000 1.055 144 M CB 0.553 33.183 32.600 0.051 0.000 1.457 144 M HN 0.065 nan 8.290 nan 0.000 0.488 145 G N 1.796 110.601 108.800 0.009 0.000 2.721 145 G HA2 -0.190 3.771 3.960 0.001 0.000 0.686 145 G HA3 -0.190 3.771 3.960 0.001 0.000 0.686 145 G C -0.362 174.557 174.900 0.032 0.000 1.236 145 G CA -0.303 44.800 45.100 0.005 0.000 0.786 145 G HN 0.344 nan 8.290 nan 0.000 0.616 146 L N 0.955 122.186 121.223 0.013 0.000 2.012 146 L HA -0.088 4.253 4.340 0.001 0.000 0.210 146 L C 2.967 179.882 176.870 0.075 0.000 1.073 146 L CA 3.190 58.057 54.840 0.045 0.000 0.748 146 L CB -0.588 41.473 42.059 0.003 0.000 0.891 146 L HN 0.811 nan 8.230 nan 0.000 0.431 147 Q N -0.958 118.863 119.800 0.035 0.000 2.061 147 Q HA -0.230 4.110 4.340 0.001 0.000 0.204 147 Q C 2.029 178.047 176.000 0.030 0.000 0.984 147 Q CA 1.711 57.529 55.803 0.024 0.000 0.846 147 Q CB -0.391 28.351 28.738 0.007 0.000 0.902 147 Q HN 0.534 nan 8.270 nan 0.000 0.421 148 N N 0.292 119.014 118.700 0.037 0.000 2.069 148 N HA -0.191 4.549 4.740 0.001 0.000 0.191 148 N C 1.473 177.014 175.510 0.052 0.000 1.031 148 N CA 1.176 54.247 53.050 0.035 0.000 0.852 148 N CB -0.551 37.958 38.487 0.036 0.000 1.018 148 N HN 0.299 nan 8.380 nan 0.000 0.423 149 Y N 1.481 121.763 120.300 -0.030 0.000 2.114 149 Y HA -0.154 4.397 4.550 0.001 0.000 0.282 149 Y C 2.106 177.986 175.900 -0.033 0.000 1.165 149 Y CA 1.536 59.614 58.100 -0.036 0.000 1.148 149 Y CB -0.426 38.006 38.460 -0.047 0.000 0.972 149 Y HN 0.028 nan 8.280 nan 0.000 0.504 150 L N -0.084 121.162 121.223 0.038 0.000 2.046 150 L HA -0.282 4.058 4.340 0.001 0.000 0.208 150 L C 2.657 179.474 176.870 -0.088 0.000 1.077 150 L CA 1.878 56.693 54.840 -0.043 0.000 0.747 150 L CB -0.810 41.260 42.059 0.017 0.000 0.896 150 L HN 0.325 nan 8.230 nan 0.000 0.432 151 Q N 0.268 120.034 119.800 -0.056 0.000 2.152 151 Q HA -0.247 4.093 4.340 0.001 0.000 0.206 151 Q C 2.149 178.097 176.000 -0.086 0.000 0.985 151 Q CA 1.849 57.619 55.803 -0.054 0.000 0.863 151 Q CB -0.084 28.636 28.738 -0.031 0.000 0.904 151 Q HN 0.549 nan 8.270 nan 0.000 0.422 152 A N 0.031 122.771 122.820 -0.134 0.000 2.172 152 A HA -0.125 4.195 4.320 0.001 0.000 0.216 152 A C 1.550 179.024 177.584 -0.182 0.000 1.154 152 A CA 0.843 52.788 52.037 -0.154 0.000 0.701 152 A CB -0.029 18.859 19.000 -0.186 0.000 0.789 152 A HN 0.367 nan 8.150 nan 0.000 0.465 153 Q N -0.512 119.161 119.800 -0.211 0.000 2.319 153 Q HA 0.144 4.484 4.340 0.001 0.000 0.202 153 Q C 1.673 177.624 176.000 -0.083 0.000 0.896 153 Q CA 0.616 56.313 55.803 -0.177 0.000 0.942 153 Q CB -0.310 28.293 28.738 -0.225 0.000 1.083 153 Q HN 0.970 nan 8.270 nan 0.000 0.510 154 I N -2.678 117.856 120.570 -0.059 0.000 3.428 154 I HA 0.134 4.304 4.170 0.001 0.000 0.286 154 I C 0.214 176.320 176.117 -0.018 0.000 1.287 154 I CA 0.160 61.447 61.300 -0.023 0.000 1.396 154 I CB 0.253 38.245 38.000 -0.013 0.000 1.062 154 I HN -0.137 nan 8.210 nan 0.000 0.471 155 R N 2.612 123.096 120.500 -0.027 0.000 2.740 155 R HA 0.352 4.693 4.340 0.001 0.000 0.282 155 R C -0.480 175.807 176.300 -0.022 0.000 0.969 155 R CA -0.706 55.382 56.100 -0.020 0.000 0.918 155 R CB 1.603 31.891 30.300 -0.019 0.000 1.175 155 R HN 0.209 nan 8.270 nan 0.000 0.464 156 E N 2.530 122.720 120.200 -0.016 0.000 2.313 156 E HA 0.105 4.455 4.350 0.001 0.000 0.276 156 E C -0.438 176.154 176.600 -0.015 0.000 1.031 156 E CA -0.447 55.944 56.400 -0.015 0.000 0.857 156 E CB 1.091 30.783 29.700 -0.013 0.000 1.040 156 E HN 0.312 nan 8.360 nan 0.000 0.408 157 E N 1.331 121.524 120.200 -0.012 0.000 2.425 157 E HA 0.316 4.666 4.350 0.001 0.000 0.258 157 E C -0.078 176.511 176.600 -0.018 0.000 1.151 157 E CA 0.206 56.600 56.400 -0.010 0.000 0.958 157 E CB 1.192 30.894 29.700 0.003 0.000 0.968 157 E HN 0.726 nan 8.360 nan 0.000 0.451 158 G N 0.000 108.791 108.800 -0.015 0.000 5.446 158 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 158 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 158 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925