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 3e1p_1_G 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 0.000 176.082 176.300 -0.363 0.000 1.140 1 M CA 0.000 55.054 55.300 -0.409 0.000 0.988 1 M CB 0.000 32.306 32.600 -0.491 0.000 1.302 2 K N 2.585 122.872 120.400 -0.189 0.000 2.402 2 K HA 0.343 4.663 4.320 -0.000 0.000 0.285 2 K C 0.316 176.850 176.600 -0.111 0.000 1.054 2 K CA 0.354 56.562 56.287 -0.131 0.000 1.001 2 K CB 0.730 33.184 32.500 -0.075 0.000 0.946 2 K HN 0.808 nan 8.250 nan 0.000 0.473 3 G N 2.693 111.434 108.800 -0.100 0.000 2.547 3 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.291 3 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.291 3 G C -0.725 174.173 174.900 -0.004 0.000 1.211 3 G CA -0.527 44.546 45.100 -0.046 0.000 0.950 3 G HN 0.713 nan 8.290 nan 0.000 0.504 4 D N -1.247 119.171 120.400 0.030 0.000 2.425 4 D HA 0.218 4.858 4.640 -0.000 0.000 0.247 4 D C 1.659 178.006 176.300 0.078 0.000 1.147 4 D CA 0.138 54.178 54.000 0.067 0.000 0.879 4 D CB 0.856 41.721 40.800 0.107 0.000 1.179 4 D HN 0.147 nan 8.370 nan 0.000 0.456 5 T N 3.079 117.666 114.554 0.056 0.000 2.720 5 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 5 T C 1.672 176.380 174.700 0.014 0.000 1.037 5 T CA 1.166 63.281 62.100 0.024 0.000 1.144 5 T CB -0.113 68.756 68.868 0.002 0.000 0.864 5 T HN 0.439 nan 8.240 nan 0.000 0.444 6 K N 0.594 121.014 120.400 0.034 0.000 2.155 6 K HA -0.018 4.301 4.320 -0.000 0.000 0.203 6 K C 2.157 178.798 176.600 0.068 0.000 1.052 6 K CA 0.575 56.812 56.287 -0.084 0.000 0.948 6 K CB -0.145 32.194 32.500 -0.268 0.000 0.728 6 K HN 0.120 nan 8.250 nan 0.000 0.448 7 V N 1.646 121.739 119.914 0.299 0.000 2.287 7 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 7 V C 2.199 178.412 176.094 0.198 0.000 1.053 7 V CA 1.870 64.370 62.300 0.332 0.000 1.027 7 V CB -0.354 31.621 31.823 0.254 0.000 0.646 7 V HN 0.317 nan 8.190 nan 0.000 0.447 8 I N 0.588 121.225 120.570 0.113 0.000 2.151 8 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 8 I C 2.391 178.524 176.117 0.026 0.000 1.080 8 I CA 1.720 63.060 61.300 0.066 0.000 1.339 8 I CB -0.621 37.400 38.000 0.034 0.000 1.039 8 I HN 0.369 nan 8.210 nan 0.000 0.409 9 N N 0.204 118.885 118.700 -0.032 0.000 2.069 9 N HA -0.218 4.522 4.740 -0.000 0.000 0.191 9 N C 1.835 177.271 175.510 -0.122 0.000 1.031 9 N CA 1.541 54.521 53.050 -0.118 0.000 0.852 9 N CB -0.654 37.700 38.487 -0.223 0.000 1.018 9 N HN 0.332 nan 8.380 nan 0.000 0.423 10 Y N 0.895 121.151 120.300 -0.073 0.000 2.128 10 Y HA -0.099 4.451 4.550 -0.000 0.000 0.284 10 Y C 2.119 177.960 175.900 -0.099 0.000 1.154 10 Y CA 0.698 58.754 58.100 -0.074 0.000 1.149 10 Y CB -0.575 37.867 38.460 -0.030 0.000 0.976 10 Y HN -0.018 nan 8.280 nan 0.000 0.505 11 L N 0.156 121.446 121.223 0.112 0.000 2.042 11 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 11 L C 2.040 178.819 176.870 -0.153 0.000 1.076 11 L CA 1.543 56.380 54.840 -0.005 0.000 0.749 11 L CB -1.274 40.869 42.059 0.140 0.000 0.893 11 L HN 0.258 nan 8.230 nan 0.000 0.432 12 N N -0.444 118.214 118.700 -0.070 0.000 2.188 12 N HA -0.190 4.550 4.740 -0.000 0.000 0.184 12 N C 1.884 177.324 175.510 -0.116 0.000 1.018 12 N CA 0.911 53.912 53.050 -0.083 0.000 0.858 12 N CB -0.010 38.447 38.487 -0.050 0.000 0.989 12 N HN 0.380 nan 8.380 nan 0.000 0.426 13 K N 0.924 121.259 120.400 -0.108 0.000 2.057 13 K HA -0.018 4.302 4.320 -0.000 0.000 0.206 13 K C 2.043 178.563 176.600 -0.133 0.000 1.050 13 K CA 0.716 56.947 56.287 -0.093 0.000 0.935 13 K CB -0.032 32.435 32.500 -0.054 0.000 0.715 13 K HN 0.076 nan 8.250 nan 0.000 0.439 14 L N 0.922 122.002 121.223 -0.239 0.000 2.056 14 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 14 L C 2.516 179.084 176.870 -0.504 0.000 1.078 14 L CA 0.472 55.068 54.840 -0.406 0.000 0.749 14 L CB -0.587 41.080 42.059 -0.653 0.000 0.901 14 L HN 0.252 nan 8.230 nan 0.000 0.433 15 L N 0.735 121.599 121.223 -0.599 0.000 2.021 15 L HA -0.166 4.174 4.340 -0.000 0.000 0.215 15 L C 2.366 179.193 176.870 -0.072 0.000 1.074 15 L CA 2.344 57.052 54.840 -0.221 0.000 0.760 15 L CB -1.283 40.715 42.059 -0.101 0.000 0.889 15 L HN 0.174 nan 8.230 nan 0.000 0.433 16 G N -0.817 107.932 108.800 -0.085 0.000 2.440 16 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.218 16 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.218 16 G C 1.446 176.333 174.900 -0.021 0.000 1.154 16 G CA 0.941 46.015 45.100 -0.043 0.000 0.767 16 G HN 0.505 nan 8.290 nan 0.000 0.552 17 N N 0.927 119.611 118.700 -0.026 0.000 2.069 17 N HA -0.084 4.656 4.740 -0.000 0.000 0.191 17 N C 2.157 177.700 175.510 0.056 0.000 1.031 17 N CA 1.251 54.309 53.050 0.013 0.000 0.852 17 N CB -0.326 38.173 38.487 0.020 0.000 1.018 17 N HN 0.318 nan 8.380 nan 0.000 0.423 18 E N 0.982 121.236 120.200 0.090 0.000 2.085 18 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 18 E C 2.300 178.962 176.600 0.104 0.000 0.994 18 E CA 0.487 56.983 56.400 0.159 0.000 0.801 18 E CB -0.430 29.421 29.700 0.250 0.000 0.743 18 E HN 0.407 nan 8.360 nan 0.000 0.453 19 L N 0.508 121.767 121.223 0.060 0.000 2.046 19 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 19 L C 2.591 179.469 176.870 0.013 0.000 1.077 19 L CA 0.734 55.592 54.840 0.030 0.000 0.747 19 L CB -0.577 41.489 42.059 0.011 0.000 0.896 19 L HN -0.022 nan 8.230 nan 0.000 0.432 20 V N 0.169 120.086 119.914 0.006 0.000 2.261 20 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 20 V C 2.790 178.865 176.094 -0.033 0.000 1.047 20 V CA 1.908 64.196 62.300 -0.019 0.000 1.015 20 V CB -0.954 30.854 31.823 -0.025 0.000 0.642 20 V HN 0.484 nan 8.190 nan 0.000 0.446 21 A N -0.207 122.613 122.820 -0.001 0.000 1.940 21 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 21 A C 2.188 179.832 177.584 0.100 0.000 1.176 21 A CA 1.956 53.985 52.037 -0.013 0.000 0.631 21 A CB -0.596 18.479 19.000 0.125 0.000 0.814 21 A HN 0.513 nan 8.150 nan 0.000 0.446 22 I N 0.039 120.678 120.570 0.115 0.000 2.118 22 I HA -0.354 3.816 4.170 -0.000 0.000 0.241 22 I C 2.374 178.558 176.117 0.111 0.000 1.070 22 I CA 1.935 63.303 61.300 0.114 0.000 1.327 22 I CB -0.571 37.454 38.000 0.042 0.000 1.034 22 I HN 0.473 nan 8.210 nan 0.000 0.405 23 N N -0.143 118.578 118.700 0.035 0.000 2.142 23 N HA -0.249 4.491 4.740 -0.000 0.000 0.186 23 N C 1.906 177.409 175.510 -0.012 0.000 1.023 23 N CA 0.980 54.040 53.050 0.016 0.000 0.852 23 N CB -0.093 38.377 38.487 -0.029 0.000 0.998 23 N HN 0.434 nan 8.380 nan 0.000 0.424 24 Q N 0.176 119.906 119.800 -0.117 0.000 2.046 24 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 24 Q C 1.505 177.287 176.000 -0.364 0.000 0.975 24 Q CA 1.253 56.855 55.803 -0.335 0.000 0.836 24 Q CB -0.035 28.468 28.738 -0.393 0.000 0.896 24 Q HN 0.357 nan 8.270 nan 0.000 0.428 25 Y N -0.420 119.812 120.300 -0.113 0.000 2.165 25 Y HA -0.227 4.323 4.550 -0.000 0.000 0.286 25 Y C 1.936 177.848 175.900 0.021 0.000 1.155 25 Y CA 1.362 59.456 58.100 -0.011 0.000 1.164 25 Y CB -0.559 37.904 38.460 0.004 0.000 0.978 25 Y HN 0.234 nan 8.280 nan 0.000 0.513 26 F N -0.670 119.334 119.950 0.090 0.000 2.113 26 F HA -0.191 4.336 4.527 -0.000 0.000 0.297 26 F C 2.365 178.181 175.800 0.026 0.000 1.103 26 F CA 1.128 59.167 58.000 0.065 0.000 1.248 26 F CB -0.472 38.545 39.000 0.027 0.000 0.999 26 F HN -0.042 nan 8.300 nan 0.000 0.475 27 L N -0.391 120.928 121.223 0.161 0.000 1.989 27 L HA -0.327 4.013 4.340 -0.000 0.000 0.211 27 L C 2.474 179.297 176.870 -0.078 0.000 1.071 27 L CA 2.060 56.914 54.840 0.022 0.000 0.749 27 L CB -0.789 41.252 42.059 -0.030 0.000 0.890 27 L HN 0.282 nan 8.230 nan 0.000 0.431 28 H N -1.080 117.889 119.070 -0.168 0.000 2.319 28 H HA -0.208 4.347 4.556 -0.000 0.000 0.297 28 H C 2.263 177.284 175.328 -0.512 0.000 1.097 28 H CA 0.904 56.706 56.048 -0.409 0.000 1.285 28 H CB 0.006 29.655 29.762 -0.188 0.000 1.368 28 H HN 0.533 nan 8.280 nan 0.000 0.495 29 A N 1.452 124.272 122.820 -0.001 0.000 1.892 29 A HA -0.222 4.097 4.320 -0.000 0.000 0.218 29 A C 2.274 179.801 177.584 -0.095 0.000 1.188 29 A CA 1.676 53.743 52.037 0.051 0.000 0.631 29 A CB -0.263 18.706 19.000 -0.051 0.000 0.822 29 A HN 0.301 nan 8.150 nan 0.000 0.447 30 R N -1.169 119.200 120.500 -0.219 0.000 2.193 30 R HA 0.120 4.460 4.340 -0.000 0.000 0.213 30 R C 2.077 178.209 176.300 -0.280 0.000 1.055 30 R CA 1.025 57.001 56.100 -0.207 0.000 0.995 30 R CB -0.572 29.636 30.300 -0.153 0.000 0.893 30 R HN 0.632 nan 8.270 nan 0.000 0.459 31 M N -0.222 119.112 119.600 -0.443 0.000 2.099 31 M HA -0.088 4.391 4.480 -0.000 0.000 0.262 31 M C 1.935 177.704 176.300 -0.885 0.000 1.067 31 M CA 1.890 56.699 55.300 -0.819 0.000 1.124 31 M CB -0.421 31.589 32.600 -0.984 0.000 1.353 31 M HN 0.006 nan 8.290 nan 0.000 0.410 32 F N 0.328 120.054 119.950 -0.374 0.000 2.095 32 F HA -0.289 4.238 4.527 -0.000 0.000 0.298 32 F C 2.621 178.403 175.800 -0.031 0.000 1.104 32 F CA 1.162 59.127 58.000 -0.058 0.000 1.232 32 F CB -0.450 38.590 39.000 0.067 0.000 0.987 32 F HN 0.127 nan 8.300 nan 0.000 0.475 33 K N 0.924 121.378 120.400 0.090 0.000 2.009 33 K HA -0.267 4.053 4.320 -0.000 0.000 0.210 33 K C 2.092 178.695 176.600 0.004 0.000 1.049 33 K CA 1.683 57.985 56.287 0.025 0.000 0.929 33 K CB -0.432 32.041 32.500 -0.046 0.000 0.714 33 K HN 0.171 nan 8.250 nan 0.000 0.440 34 N N -0.072 118.571 118.700 -0.095 0.000 2.061 34 N HA -0.198 4.542 4.740 -0.000 0.000 0.193 34 N C 1.286 176.848 175.510 0.087 0.000 1.030 34 N CA 1.450 54.453 53.050 -0.078 0.000 0.856 34 N CB -0.116 38.241 38.487 -0.217 0.000 1.023 34 N HN 0.372 nan 8.380 nan 0.000 0.424 35 W N 0.182 121.528 121.300 0.077 0.000 2.825 35 W HA 0.218 4.878 4.660 -0.000 0.000 0.243 35 W C 1.592 178.151 176.519 0.067 0.000 1.293 35 W CA 1.007 58.401 57.345 0.081 0.000 1.403 35 W CB -1.078 28.457 29.460 0.125 0.000 1.134 35 W HN 0.365 nan 8.180 nan 0.000 0.666 36 G N -0.170 108.781 108.800 0.250 0.000 2.157 36 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.239 36 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.239 36 G C -0.030 174.946 174.900 0.126 0.000 0.982 36 G CA -0.295 44.893 45.100 0.146 0.000 0.650 36 G HN 0.027 nan 8.290 nan 0.000 0.527 37 L N 0.981 122.315 121.223 0.185 0.000 2.480 37 L HA 0.429 4.769 4.340 -0.000 0.000 0.243 37 L C 1.751 178.662 176.870 0.068 0.000 1.315 37 L CA 0.182 55.093 54.840 0.118 0.000 1.231 37 L CB 0.205 42.375 42.059 0.186 0.000 1.444 37 L HN 0.209 nan 8.230 nan 0.000 0.409 38 K N 0.332 120.753 120.400 0.035 0.000 2.089 38 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 38 K C 2.236 178.832 176.600 -0.006 0.000 1.048 38 K CA 1.374 57.668 56.287 0.011 0.000 0.926 38 K CB 0.032 32.529 32.500 -0.006 0.000 0.714 38 K HN 0.231 nan 8.250 nan 0.000 0.448 39 R N 0.014 120.499 120.500 -0.026 0.000 2.096 39 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 39 R C 1.861 178.154 176.300 -0.011 0.000 1.127 39 R CA 1.123 57.205 56.100 -0.030 0.000 0.968 39 R CB -0.307 29.962 30.300 -0.051 0.000 0.861 39 R HN 0.159 nan 8.270 nan 0.000 0.440 40 L N 1.060 122.255 121.223 -0.048 0.000 2.131 40 L HA -0.083 4.257 4.340 -0.000 0.000 0.206 40 L C 2.065 178.999 176.870 0.107 0.000 1.087 40 L CA 1.561 56.350 54.840 -0.084 0.000 0.767 40 L CB -1.192 40.489 42.059 -0.630 0.000 0.917 40 L HN 0.213 nan 8.230 nan 0.000 0.441 41 N N -0.233 118.559 118.700 0.153 0.000 2.069 41 N HA -0.223 4.517 4.740 -0.000 0.000 0.191 41 N C 1.481 177.032 175.510 0.069 0.000 1.031 41 N CA 1.811 54.954 53.050 0.155 0.000 0.852 41 N CB -0.008 38.518 38.487 0.066 0.000 1.018 41 N HN 0.240 nan 8.380 nan 0.000 0.423 42 D N -0.542 119.866 120.400 0.012 0.000 2.097 42 D HA -0.098 4.541 4.640 -0.000 0.000 0.195 42 D C 2.054 178.349 176.300 -0.010 0.000 0.989 42 D CA 0.997 54.992 54.000 -0.007 0.000 0.827 42 D CB -0.407 40.367 40.800 -0.043 0.000 0.966 42 D HN 0.173 nan 8.370 nan 0.000 0.456 43 V N 1.469 121.317 119.914 -0.110 0.000 2.323 43 V HA -0.147 3.973 4.120 -0.000 0.000 0.244 43 V C 2.358 178.260 176.094 -0.319 0.000 1.041 43 V CA 1.370 63.465 62.300 -0.342 0.000 1.025 43 V CB -0.335 31.069 31.823 -0.697 0.000 0.656 43 V HN 0.144 nan 8.190 nan 0.000 0.451 44 E N -0.555 119.578 120.200 -0.111 0.000 2.106 44 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 44 E C 2.077 178.641 176.600 -0.060 0.000 0.984 44 E CA 1.466 57.859 56.400 -0.011 0.000 0.806 44 E CB -0.272 29.656 29.700 0.380 0.000 0.750 44 E HN 0.768 nan 8.360 nan 0.000 0.458 45 Y N 1.201 121.426 120.300 -0.124 0.000 2.145 45 Y HA -0.294 4.256 4.550 -0.000 0.000 0.286 45 Y C 2.486 178.311 175.900 -0.125 0.000 1.145 45 Y CA 2.380 60.386 58.100 -0.157 0.000 1.148 45 Y CB -0.509 37.848 38.460 -0.171 0.000 0.981 45 Y HN 0.161 nan 8.280 nan 0.000 0.507 46 H N -0.005 118.970 119.070 -0.157 0.000 2.352 46 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 46 H C 1.983 177.065 175.328 -0.409 0.000 1.097 46 H CA 2.179 58.070 56.048 -0.261 0.000 1.311 46 H CB -0.028 29.620 29.762 -0.190 0.000 1.377 46 H HN 0.324 nan 8.280 nan 0.000 0.504 47 E N 0.077 119.948 120.200 -0.547 0.000 2.085 47 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 47 E C 2.470 178.611 176.600 -0.766 0.000 0.994 47 E CA 1.123 56.953 56.400 -0.951 0.000 0.801 47 E CB -0.727 27.982 29.700 -1.651 0.000 0.743 47 E HN 0.429 nan 8.360 nan 0.000 0.453 48 S N 0.361 115.753 115.700 -0.514 0.000 2.359 48 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 48 S C 1.930 176.383 174.600 -0.246 0.000 1.035 48 S CA 0.910 59.002 58.200 -0.180 0.000 1.018 48 S CB -0.060 63.136 63.200 -0.005 0.000 0.876 48 S HN 0.093 nan 8.310 nan 0.000 0.448 49 I N 2.092 122.409 120.570 -0.422 0.000 2.226 49 I HA -0.117 4.053 4.170 -0.000 0.000 0.245 49 I C 2.097 177.994 176.117 -0.367 0.000 1.100 49 I CA 1.298 62.364 61.300 -0.390 0.000 1.374 49 I CB -1.751 35.977 38.000 -0.453 0.000 1.057 49 I HN 0.273 nan 8.210 nan 0.000 0.413 50 D N 1.003 121.119 120.400 -0.474 0.000 2.116 50 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 50 D C 2.117 178.103 176.300 -0.524 0.000 0.998 50 D CA 1.147 54.868 54.000 -0.464 0.000 0.836 50 D CB -0.060 40.552 40.800 -0.312 0.000 0.951 50 D HN 0.341 nan 8.370 nan 0.000 0.449 51 E N -0.013 120.033 120.200 -0.257 0.000 2.150 51 E HA -0.092 4.257 4.350 -0.000 0.000 0.193 51 E C 2.286 178.873 176.600 -0.023 0.000 0.985 51 E CA 0.426 56.797 56.400 -0.048 0.000 0.814 51 E CB -0.319 29.468 29.700 0.146 0.000 0.752 51 E HN 0.444 nan 8.360 nan 0.000 0.466 52 M N 0.681 120.232 119.600 -0.081 0.000 2.117 52 M HA -0.154 4.326 4.480 -0.000 0.000 0.262 52 M C 2.187 178.458 176.300 -0.048 0.000 1.065 52 M CA 1.487 56.755 55.300 -0.053 0.000 1.114 52 M CB -0.304 32.243 32.600 -0.089 0.000 1.361 52 M HN -0.026 nan 8.290 nan 0.000 0.408 53 K N -0.514 119.813 120.400 -0.120 0.000 2.063 53 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 53 K C 1.699 178.299 176.600 0.001 0.000 1.048 53 K CA 1.567 57.799 56.287 -0.091 0.000 0.928 53 K CB -0.454 31.956 32.500 -0.150 0.000 0.713 53 K HN 0.569 nan 8.250 nan 0.000 0.442 54 H N 0.085 119.137 119.070 -0.030 0.000 2.321 54 H HA -0.084 4.472 4.556 -0.000 0.000 0.300 54 H C 2.269 177.599 175.328 0.003 0.000 1.087 54 H CA 0.692 56.703 56.048 -0.061 0.000 1.319 54 H CB -0.008 29.783 29.762 0.048 0.000 1.379 54 H HN 0.282 nan 8.280 nan 0.000 0.501 55 A N 1.046 124.022 122.820 0.260 0.000 1.908 55 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 55 A C 2.036 179.722 177.584 0.171 0.000 1.181 55 A CA 2.020 54.218 52.037 0.268 0.000 0.627 55 A CB -0.491 18.606 19.000 0.162 0.000 0.818 55 A HN 0.400 nan 8.150 nan 0.000 0.445 56 D N -0.567 119.883 120.400 0.083 0.000 2.104 56 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 56 D C 2.180 178.499 176.300 0.032 0.000 0.994 56 D CA 1.427 55.455 54.000 0.046 0.000 0.830 56 D CB -0.223 40.584 40.800 0.012 0.000 0.959 56 D HN 0.462 nan 8.370 nan 0.000 0.452 57 R N -1.161 119.326 120.500 -0.020 0.000 2.081 57 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 57 R C 2.474 178.737 176.300 -0.061 0.000 1.131 57 R CA 1.272 57.319 56.100 -0.087 0.000 0.960 57 R CB -0.475 29.711 30.300 -0.190 0.000 0.856 57 R HN 0.330 nan 8.270 nan 0.000 0.436 58 Y N 0.843 121.178 120.300 0.059 0.000 2.145 58 Y HA -0.182 4.368 4.550 -0.000 0.000 0.286 58 Y C 2.221 178.156 175.900 0.058 0.000 1.145 58 Y CA 1.075 59.210 58.100 0.058 0.000 1.148 58 Y CB -0.495 37.999 38.460 0.058 0.000 0.981 58 Y HN -0.018 nan 8.280 nan 0.000 0.507 59 I N -0.036 120.660 120.570 0.209 0.000 2.163 59 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 59 I C 2.236 178.420 176.117 0.111 0.000 1.085 59 I CA 1.703 63.082 61.300 0.132 0.000 1.347 59 I CB -0.410 37.646 38.000 0.094 0.000 1.044 59 I HN 0.283 nan 8.210 nan 0.000 0.408 60 E N 0.083 120.339 120.200 0.092 0.000 2.110 60 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 60 E C 2.218 178.896 176.600 0.129 0.000 0.988 60 E CA 0.872 57.323 56.400 0.085 0.000 0.804 60 E CB -0.058 29.668 29.700 0.043 0.000 0.745 60 E HN 0.243 nan 8.360 nan 0.000 0.458 61 R N 1.272 121.854 120.500 0.136 0.000 2.062 61 R HA -0.068 4.272 4.340 -0.000 0.000 0.231 61 R C 2.097 178.523 176.300 0.209 0.000 1.136 61 R CA 1.129 57.342 56.100 0.189 0.000 0.948 61 R CB -0.537 29.859 30.300 0.160 0.000 0.845 61 R HN 0.104 nan 8.270 nan 0.000 0.430 62 I N 0.277 120.948 120.570 0.168 0.000 2.151 62 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 62 I C 1.766 177.941 176.117 0.096 0.000 1.080 62 I CA 0.953 62.326 61.300 0.122 0.000 1.339 62 I CB -0.345 37.716 38.000 0.103 0.000 1.039 62 I HN 0.174 nan 8.210 nan 0.000 0.409 63 L N -0.181 121.109 121.223 0.111 0.000 2.046 63 L HA -0.215 4.124 4.340 -0.000 0.000 0.208 63 L C 2.335 179.276 176.870 0.119 0.000 1.077 63 L CA 1.793 56.690 54.840 0.095 0.000 0.747 63 L CB -1.333 40.783 42.059 0.095 0.000 0.896 63 L HN 0.214 nan 8.230 nan 0.000 0.432 64 F N 0.159 120.127 119.950 0.030 0.000 2.126 64 F HA -0.209 4.318 4.527 -0.000 0.000 0.299 64 F C 2.064 177.880 175.800 0.027 0.000 1.096 64 F CA 1.490 59.505 58.000 0.026 0.000 1.255 64 F CB -0.336 38.679 39.000 0.026 0.000 0.997 64 F HN 0.002 nan 8.300 nan 0.000 0.479 65 L N 0.259 121.389 121.223 -0.155 0.000 2.610 65 L HA -0.005 4.335 4.340 -0.000 0.000 0.232 65 L C 0.449 177.227 176.870 -0.154 0.000 1.149 65 L CA 0.817 55.515 54.840 -0.236 0.000 0.872 65 L CB -0.779 41.254 42.059 -0.044 0.000 0.992 65 L HN 0.245 nan 8.230 nan 0.000 0.447 66 E N -0.926 119.210 120.200 -0.105 0.000 2.957 66 E HA -0.146 4.204 4.350 -0.000 0.000 0.287 66 E C 0.628 177.210 176.600 -0.030 0.000 0.976 66 E CA 0.229 56.590 56.400 -0.065 0.000 0.907 66 E CB -1.644 28.001 29.700 -0.092 0.000 1.456 66 E HN 0.612 nan 8.360 nan 0.000 0.421 67 G N -0.116 108.679 108.800 -0.009 0.000 2.557 67 G HA2 0.602 4.561 3.960 -0.000 0.000 0.302 67 G HA3 0.602 4.561 3.960 -0.000 0.000 0.302 67 G C -0.691 174.215 174.900 0.010 0.000 1.311 67 G CA -0.762 44.339 45.100 0.002 0.000 1.030 67 G HN -0.024 nan 8.290 nan 0.000 0.509 68 L N 1.565 122.792 121.223 0.007 0.000 2.295 68 L HA 0.392 4.732 4.340 -0.000 0.000 0.281 68 L C -2.059 174.818 176.870 0.012 0.000 1.018 68 L CA -2.262 52.583 54.840 0.008 0.000 0.841 68 L CB 1.060 43.118 42.059 -0.001 0.000 1.218 68 L HN 0.211 nan 8.230 nan 0.000 0.424 69 P HA 0.063 nan 4.420 nan 0.000 0.265 69 P C -0.392 176.914 177.300 0.011 0.000 1.193 69 P CA -0.046 63.070 63.100 0.026 0.000 0.765 69 P CB 0.467 32.192 31.700 0.043 0.000 0.823 70 N N 3.117 121.818 118.700 0.001 0.000 2.527 70 N HA 0.164 4.904 4.740 -0.000 0.000 0.236 70 N C -0.354 175.152 175.510 -0.006 0.000 0.999 70 N CA -0.172 52.873 53.050 -0.008 0.000 0.935 70 N CB -0.035 38.439 38.487 -0.020 0.000 1.132 70 N HN 0.139 nan 8.380 nan 0.000 0.511 71 L N 2.657 123.878 121.223 -0.003 0.000 2.728 71 L HA 0.279 4.619 4.340 -0.000 0.000 0.238 71 L C 1.826 178.690 176.870 -0.010 0.000 1.143 71 L CA 0.128 54.966 54.840 -0.003 0.000 0.937 71 L CB 0.268 42.328 42.059 0.002 0.000 1.225 71 L HN 0.508 nan 8.230 nan 0.000 0.507 72 Q N 0.091 119.884 119.800 -0.012 0.000 2.123 72 Q HA 0.027 4.367 4.340 -0.000 0.000 0.196 72 Q C -0.033 175.957 176.000 -0.017 0.000 0.958 72 Q CA 1.088 56.883 55.803 -0.014 0.000 0.841 72 Q CB 0.417 29.146 28.738 -0.014 0.000 0.915 72 Q HN 0.277 nan 8.270 nan 0.000 0.455 73 D N 0.764 121.153 120.400 -0.019 0.000 2.249 73 D HA 0.270 4.910 4.640 -0.000 0.000 0.246 73 D C -1.012 175.275 176.300 -0.021 0.000 1.114 73 D CA -0.228 53.759 54.000 -0.021 0.000 0.854 73 D CB 1.446 42.231 40.800 -0.025 0.000 1.132 73 D HN 0.125 nan 8.370 nan 0.000 0.461 74 L N 2.291 123.502 121.223 -0.020 0.000 2.343 74 L HA 0.491 4.831 4.340 -0.000 0.000 0.278 74 L C 0.542 177.399 176.870 -0.021 0.000 0.996 74 L CA -0.354 54.474 54.840 -0.020 0.000 0.831 74 L CB 1.640 43.686 42.059 -0.021 0.000 1.232 74 L HN 0.403 nan 8.230 nan 0.000 0.413 75 G N 2.968 111.756 108.800 -0.021 0.000 2.631 75 G HA2 0.090 4.050 3.960 -0.000 0.000 0.271 75 G HA3 0.090 4.050 3.960 -0.000 0.000 0.271 75 G C -0.540 174.348 174.900 -0.020 0.000 1.302 75 G CA -0.619 44.469 45.100 -0.020 0.000 1.002 75 G HN 0.646 nan 8.290 nan 0.000 0.519 76 K N -0.308 120.081 120.400 -0.018 0.000 2.339 76 K HA 0.203 4.522 4.320 -0.000 0.000 0.286 76 K C -0.507 176.079 176.600 -0.024 0.000 1.050 76 K CA -0.520 55.757 56.287 -0.017 0.000 0.956 76 K CB 0.363 32.857 32.500 -0.011 0.000 0.990 76 K HN 0.062 nan 8.250 nan 0.000 0.475 77 L N 3.609 124.815 121.223 -0.029 0.000 2.371 77 L HA 0.144 4.484 4.340 -0.000 0.000 0.272 77 L C 0.220 177.076 176.870 -0.023 0.000 1.124 77 L CA 0.236 55.050 54.840 -0.044 0.000 0.816 77 L CB 0.674 42.701 42.059 -0.055 0.000 1.129 77 L HN 0.557 nan 8.230 nan 0.000 0.448 78 N N 2.704 121.393 118.700 -0.018 0.000 2.682 78 N HA 0.263 5.003 4.740 -0.000 0.000 0.252 78 N C 0.479 176.031 175.510 0.070 0.000 1.081 78 N CA -0.332 52.731 53.050 0.022 0.000 0.844 78 N CB 0.504 39.008 38.487 0.028 0.000 1.167 78 N HN 0.373 nan 8.380 nan 0.000 0.523 79 I N 1.165 121.784 120.570 0.082 0.000 2.193 79 I HA 0.186 4.356 4.170 -0.000 0.000 0.240 79 I C 1.407 177.684 176.117 0.267 0.000 1.084 79 I CA 1.538 62.951 61.300 0.189 0.000 1.365 79 I CB -1.747 36.307 38.000 0.091 0.000 1.064 79 I HN 0.694 nan 8.210 nan 0.000 0.410 80 G N 0.975 109.855 108.800 0.134 0.000 2.733 80 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.686 80 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.686 80 G C 0.125 175.086 174.900 0.103 0.000 1.373 80 G CA -0.110 45.049 45.100 0.098 0.000 0.838 80 G HN 0.411 nan 8.290 nan 0.000 0.588 81 E N -0.233 120.033 120.200 0.109 0.000 2.514 81 E HA 0.227 4.577 4.350 -0.000 0.000 0.215 81 E C 0.377 177.103 176.600 0.210 0.000 0.946 81 E CA 0.692 57.187 56.400 0.159 0.000 1.038 81 E CB 0.579 30.342 29.700 0.106 0.000 1.069 81 E HN 0.815 nan 8.360 nan 0.000 0.503 82 D N -1.959 118.531 120.400 0.150 0.000 2.552 82 D HA 0.188 4.828 4.640 -0.000 0.000 0.239 82 D C 0.851 177.262 176.300 0.184 0.000 1.139 82 D CA -0.813 53.250 54.000 0.105 0.000 0.914 82 D CB 1.460 42.260 40.800 0.001 0.000 1.461 82 D HN -0.284 nan 8.370 nan 0.000 0.462 83 V N 0.204 120.260 119.914 0.236 0.000 2.252 83 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 83 V C 2.345 178.544 176.094 0.176 0.000 1.056 83 V CA 2.420 64.938 62.300 0.364 0.000 1.022 83 V CB -0.846 31.174 31.823 0.328 0.000 0.641 83 V HN 0.802 nan 8.190 nan 0.000 0.445 84 E N -0.179 120.052 120.200 0.052 0.000 2.058 84 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 84 E C 2.318 178.926 176.600 0.014 0.000 0.997 84 E CA 1.711 58.102 56.400 -0.015 0.000 0.801 84 E CB -0.125 29.541 29.700 -0.057 0.000 0.746 84 E HN 0.726 nan 8.360 nan 0.000 0.450 85 E N -0.016 120.202 120.200 0.029 0.000 2.077 85 E HA -0.214 4.135 4.350 -0.000 0.000 0.193 85 E C 2.266 178.886 176.600 0.032 0.000 0.989 85 E CA 1.778 58.197 56.400 0.031 0.000 0.800 85 E CB -0.078 29.645 29.700 0.038 0.000 0.746 85 E HN 0.411 nan 8.360 nan 0.000 0.452 86 M N -0.555 119.042 119.600 -0.004 0.000 2.200 86 M HA -0.078 4.402 4.480 -0.000 0.000 0.265 86 M C 1.969 178.265 176.300 -0.007 0.000 1.066 86 M CA 0.867 56.056 55.300 -0.186 0.000 1.127 86 M CB -0.324 31.807 32.600 -0.782 0.000 1.379 86 M HN 0.062 nan 8.290 nan 0.000 0.420 87 L N 1.118 122.401 121.223 0.101 0.000 2.046 87 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 87 L C 2.763 179.699 176.870 0.110 0.000 1.077 87 L CA 1.770 56.702 54.840 0.154 0.000 0.747 87 L CB -1.036 41.071 42.059 0.079 0.000 0.896 87 L HN 0.310 nan 8.230 nan 0.000 0.432 88 R N -1.573 118.964 120.500 0.062 0.000 2.096 88 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 88 R C 2.501 178.843 176.300 0.070 0.000 1.127 88 R CA 1.376 57.505 56.100 0.049 0.000 0.968 88 R CB -0.470 29.845 30.300 0.025 0.000 0.861 88 R HN 0.306 nan 8.270 nan 0.000 0.440 89 S N 0.773 116.528 115.700 0.090 0.000 2.368 89 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 89 S C 1.335 175.986 174.600 0.084 0.000 1.029 89 S CA 1.424 59.682 58.200 0.096 0.000 0.988 89 S CB -0.132 63.152 63.200 0.140 0.000 0.838 89 S HN 0.213 nan 8.310 nan 0.000 0.462 90 D N 1.109 121.582 120.400 0.121 0.000 2.117 90 D HA -0.080 4.560 4.640 -0.000 0.000 0.197 90 D C 1.913 178.266 176.300 0.089 0.000 0.987 90 D CA 0.885 54.908 54.000 0.038 0.000 0.829 90 D CB -0.575 40.316 40.800 0.152 0.000 0.961 90 D HN 0.347 nan 8.370 nan 0.000 0.460 91 L N 1.168 122.469 121.223 0.131 0.000 1.994 91 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 91 L C 2.200 179.124 176.870 0.090 0.000 1.071 91 L CA 2.010 56.925 54.840 0.124 0.000 0.745 91 L CB -0.997 41.120 42.059 0.097 0.000 0.892 91 L HN -0.009 nan 8.230 nan 0.000 0.431 92 A N -0.719 122.140 122.820 0.065 0.000 1.917 92 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 92 A C 2.284 179.896 177.584 0.047 0.000 1.182 92 A CA 2.200 54.267 52.037 0.049 0.000 0.633 92 A CB -1.112 17.910 19.000 0.038 0.000 0.819 92 A HN 0.509 nan 8.150 nan 0.000 0.448 93 L N -0.311 120.935 121.223 0.038 0.000 2.056 93 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 93 L C 2.286 179.193 176.870 0.062 0.000 1.078 93 L CA 2.165 57.021 54.840 0.026 0.000 0.749 93 L CB -0.550 41.494 42.059 -0.025 0.000 0.901 93 L HN 0.376 nan 8.230 nan 0.000 0.433 94 E N -0.498 119.761 120.200 0.100 0.000 2.077 94 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 94 E C 2.210 178.882 176.600 0.119 0.000 0.989 94 E CA 1.123 57.617 56.400 0.157 0.000 0.800 94 E CB -0.368 29.470 29.700 0.229 0.000 0.746 94 E HN 0.319 nan 8.360 nan 0.000 0.452 95 L N 1.809 123.089 121.223 0.096 0.000 2.046 95 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 95 L C 1.882 178.787 176.870 0.059 0.000 1.077 95 L CA 1.678 56.562 54.840 0.073 0.000 0.747 95 L CB -0.951 41.145 42.059 0.062 0.000 0.896 95 L HN 0.023 nan 8.230 nan 0.000 0.432 96 D N -0.816 119.616 120.400 0.052 0.000 2.117 96 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 96 D C 2.133 178.461 176.300 0.047 0.000 0.987 96 D CA 1.405 55.431 54.000 0.042 0.000 0.829 96 D CB -0.302 40.518 40.800 0.033 0.000 0.961 96 D HN 0.388 nan 8.370 nan 0.000 0.460 97 G N 0.685 109.521 108.800 0.060 0.000 2.408 97 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.217 97 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.217 97 G C 1.700 176.639 174.900 0.064 0.000 1.150 97 G CA 1.029 46.168 45.100 0.066 0.000 0.776 97 G HN 0.383 nan 8.290 nan 0.000 0.542 98 A N 0.605 123.465 122.820 0.067 0.000 1.930 98 A HA 0.049 4.369 4.320 -0.000 0.000 0.217 98 A C 2.184 179.790 177.584 0.037 0.000 1.175 98 A CA 2.020 54.089 52.037 0.053 0.000 0.627 98 A CB -0.383 18.652 19.000 0.059 0.000 0.815 98 A HN 0.377 nan 8.150 nan 0.000 0.443 99 K N 0.067 120.490 120.400 0.038 0.000 2.032 99 K HA -0.202 4.117 4.320 -0.000 0.000 0.209 99 K C 1.811 178.428 176.600 0.028 0.000 1.048 99 K CA 1.960 58.266 56.287 0.031 0.000 0.927 99 K CB -0.319 32.201 32.500 0.033 0.000 0.712 99 K HN 0.683 nan 8.250 nan 0.000 0.441 100 N N 0.324 119.046 118.700 0.037 0.000 2.120 100 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 100 N C 1.894 177.411 175.510 0.011 0.000 1.024 100 N CA 0.943 54.021 53.050 0.046 0.000 0.852 100 N CB -0.073 38.446 38.487 0.052 0.000 1.003 100 N HN 0.095 nan 8.380 nan 0.000 0.424 101 L N 1.044 122.274 121.223 0.011 0.000 2.012 101 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 101 L C 2.491 179.339 176.870 -0.037 0.000 1.073 101 L CA 1.287 56.127 54.840 -0.001 0.000 0.748 101 L CB -0.203 41.871 42.059 0.025 0.000 0.891 101 L HN 0.160 nan 8.230 nan 0.000 0.431 102 R N -0.569 119.918 120.500 -0.022 0.000 2.081 102 R HA -0.220 4.120 4.340 -0.000 0.000 0.235 102 R C 2.226 178.491 176.300 -0.058 0.000 1.131 102 R CA 1.669 57.753 56.100 -0.027 0.000 0.960 102 R CB -0.316 29.981 30.300 -0.004 0.000 0.856 102 R HN 0.411 nan 8.270 nan 0.000 0.436 103 E N 0.480 120.639 120.200 -0.068 0.000 2.031 103 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 103 E C 1.974 178.374 176.600 -0.334 0.000 0.994 103 E CA 1.234 57.571 56.400 -0.105 0.000 0.800 103 E CB -0.045 29.650 29.700 -0.008 0.000 0.752 103 E HN 0.366 nan 8.360 nan 0.000 0.447 104 A N 0.975 123.475 122.820 -0.533 0.000 1.902 104 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 104 A C 2.156 179.546 177.584 -0.324 0.000 1.181 104 A CA 1.352 52.904 52.037 -0.808 0.000 0.623 104 A CB -0.632 18.074 19.000 -0.490 0.000 0.818 104 A HN 0.324 nan 8.150 nan 0.000 0.443 105 I N -0.329 120.141 120.570 -0.167 0.000 2.226 105 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 105 I C 2.688 178.761 176.117 -0.072 0.000 1.100 105 I CA 1.125 62.377 61.300 -0.079 0.000 1.374 105 I CB -0.566 37.410 38.000 -0.041 0.000 1.057 105 I HN 0.394 nan 8.210 nan 0.000 0.413 106 G N -0.160 108.597 108.800 -0.072 0.000 2.418 106 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.217 106 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.217 106 G C 1.639 176.506 174.900 -0.056 0.000 1.158 106 G CA 0.739 45.812 45.100 -0.046 0.000 0.771 106 G HN 0.378 nan 8.290 nan 0.000 0.545 107 Y N 1.890 122.086 120.300 -0.172 0.000 2.184 107 Y HA 0.147 4.697 4.550 -0.000 0.000 0.290 107 Y C 2.911 178.739 175.900 -0.119 0.000 1.129 107 Y CA 1.173 59.198 58.100 -0.124 0.000 1.144 107 Y CB -0.418 37.981 38.460 -0.101 0.000 0.995 107 Y HN 0.241 nan 8.280 nan 0.000 0.513 108 A N 0.013 122.719 122.820 -0.190 0.000 1.917 108 A HA -0.301 4.019 4.320 -0.000 0.000 0.219 108 A C 1.929 179.291 177.584 -0.371 0.000 1.182 108 A CA 2.272 54.169 52.037 -0.234 0.000 0.633 108 A CB -1.253 17.698 19.000 -0.081 0.000 0.819 108 A HN 0.641 nan 8.150 nan 0.000 0.448 109 D N -0.325 119.912 120.400 -0.271 0.000 2.123 109 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 109 D C 2.262 178.301 176.300 -0.435 0.000 0.992 109 D CA 2.013 55.867 54.000 -0.244 0.000 0.833 109 D CB -0.010 40.760 40.800 -0.051 0.000 0.954 109 D HN 0.531 nan 8.370 nan 0.000 0.455 110 S N -0.595 114.839 115.700 -0.443 0.000 2.453 110 S HA -0.106 4.363 4.470 -0.000 0.000 0.231 110 S C 1.841 176.064 174.600 -0.629 0.000 1.005 110 S CA 0.953 58.874 58.200 -0.465 0.000 0.949 110 S CB -0.197 62.818 63.200 -0.308 0.000 0.774 110 S HN 0.257 nan 8.310 nan 0.000 0.510 111 V N -2.436 117.064 119.914 -0.690 0.000 3.444 111 V HA 0.451 4.571 4.120 -0.000 0.000 0.308 111 V C 0.342 176.200 176.094 -0.394 0.000 1.371 111 V CA 0.005 62.013 62.300 -0.486 0.000 1.141 111 V CB -2.043 29.532 31.823 -0.414 0.000 1.037 111 V HN 0.578 nan 8.190 nan 0.000 0.433 112 H N -0.817 117.931 119.070 -0.536 0.000 2.992 112 H HA -0.155 4.401 4.556 -0.000 0.000 0.266 112 H C 0.355 175.165 175.328 -0.863 0.000 1.200 112 H CA 1.059 56.550 56.048 -0.929 0.000 1.135 112 H CB -1.748 27.785 29.762 -0.383 0.000 1.282 112 H HN 0.628 nan 8.280 nan 0.000 0.351 113 D N 0.200 120.290 120.400 -0.517 0.000 2.558 113 D HA 0.060 4.700 4.640 -0.000 0.000 0.221 113 D C 0.518 176.691 176.300 -0.212 0.000 1.143 113 D CA -0.118 53.734 54.000 -0.246 0.000 1.010 113 D CB -0.257 40.481 40.800 -0.103 0.000 1.068 113 D HN 0.364 nan 8.370 nan 0.000 0.511 114 Y N 1.043 121.368 120.300 0.041 0.000 2.395 114 Y HA -0.078 4.472 4.550 0.000 0.000 0.293 114 Y C 2.262 178.176 175.900 0.024 0.000 1.123 114 Y CA 0.407 58.522 58.100 0.025 0.000 1.227 114 Y CB -0.373 38.106 38.460 0.033 0.000 1.012 114 Y HN 0.319 nan 8.280 nan 0.000 0.552 115 V N -1.508 118.502 119.914 0.161 0.000 2.488 115 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 115 V C 1.992 178.132 176.094 0.076 0.000 1.046 115 V CA 2.181 64.543 62.300 0.104 0.000 1.053 115 V CB -0.542 31.331 31.823 0.083 0.000 0.679 115 V HN 0.326 nan 8.190 nan 0.000 0.458 116 S N 0.468 116.217 115.700 0.082 0.000 2.370 116 S HA -0.234 4.236 4.470 -0.000 0.000 0.226 116 S C 1.999 176.633 174.600 0.057 0.000 1.033 116 S CA 2.145 60.392 58.200 0.079 0.000 1.011 116 S CB -0.580 62.678 63.200 0.097 0.000 0.852 116 S HN 0.755 nan 8.310 nan 0.000 0.457 117 R N 1.328 121.857 120.500 0.048 0.000 2.083 117 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 117 R C 1.993 178.317 176.300 0.039 0.000 1.137 117 R CA 2.096 58.221 56.100 0.042 0.000 0.951 117 R CB -0.554 29.785 30.300 0.065 0.000 0.851 117 R HN 0.364 nan 8.270 nan 0.000 0.434 118 D N -0.148 120.283 120.400 0.052 0.000 2.104 118 D HA -0.241 4.399 4.640 -0.000 0.000 0.194 118 D C 2.074 178.371 176.300 -0.006 0.000 0.994 118 D CA 1.810 55.826 54.000 0.027 0.000 0.830 118 D CB -0.070 40.752 40.800 0.036 0.000 0.959 118 D HN 0.311 nan 8.370 nan 0.000 0.452 119 M N -0.507 119.085 119.600 -0.013 0.000 2.080 119 M HA -0.213 4.267 4.480 -0.000 0.000 0.260 119 M C 1.986 178.233 176.300 -0.090 0.000 1.068 119 M CA 1.501 56.764 55.300 -0.060 0.000 1.109 119 M CB -0.131 32.428 32.600 -0.068 0.000 1.342 119 M HN 0.134 nan 8.290 nan 0.000 0.405 120 M N -0.091 119.485 119.600 -0.040 0.000 2.229 120 M HA -0.157 4.322 4.480 -0.000 0.000 0.264 120 M C 1.981 178.256 176.300 -0.041 0.000 1.063 120 M CA 1.377 56.663 55.300 -0.023 0.000 1.114 120 M CB -0.407 32.221 32.600 0.047 0.000 1.387 120 M HN 0.358 nan 8.290 nan 0.000 0.420 121 I N -0.046 120.506 120.570 -0.030 0.000 2.315 121 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 121 I C 2.174 178.262 176.117 -0.048 0.000 1.117 121 I CA 1.274 62.557 61.300 -0.029 0.000 1.404 121 I CB -0.364 37.629 38.000 -0.012 0.000 1.071 121 I HN 0.317 nan 8.210 nan 0.000 0.419 122 E N 0.948 121.112 120.200 -0.060 0.000 2.051 122 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 122 E C 2.304 178.836 176.600 -0.114 0.000 0.991 122 E CA 1.352 57.712 56.400 -0.067 0.000 0.799 122 E CB -0.093 29.572 29.700 -0.060 0.000 0.748 122 E HN 0.484 nan 8.360 nan 0.000 0.449 123 I N 0.732 121.180 120.570 -0.204 0.000 2.226 123 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 123 I C 2.457 178.413 176.117 -0.269 0.000 1.100 123 I CA 0.498 61.547 61.300 -0.418 0.000 1.374 123 I CB -0.124 37.544 38.000 -0.552 0.000 1.057 123 I HN 0.136 nan 8.210 nan 0.000 0.413 124 L N 1.030 122.173 121.223 -0.132 0.000 2.083 124 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 124 L C 2.604 179.443 176.870 -0.051 0.000 1.083 124 L CA 1.738 56.540 54.840 -0.064 0.000 0.752 124 L CB -0.691 41.351 42.059 -0.029 0.000 0.899 124 L HN 0.095 nan 8.230 nan 0.000 0.433 125 R N -0.574 119.895 120.500 -0.051 0.000 2.091 125 R HA -0.191 4.148 4.340 -0.000 0.000 0.238 125 R C 1.876 178.148 176.300 -0.046 0.000 1.136 125 R CA 1.974 58.055 56.100 -0.032 0.000 0.959 125 R CB -0.313 29.973 30.300 -0.024 0.000 0.856 125 R HN 0.423 nan 8.270 nan 0.000 0.437 126 D N 0.335 120.690 120.400 -0.075 0.000 2.117 126 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 126 D C 1.860 177.965 176.300 -0.325 0.000 0.987 126 D CA 1.089 55.009 54.000 -0.134 0.000 0.829 126 D CB -0.171 40.639 40.800 0.018 0.000 0.961 126 D HN 0.278 nan 8.370 nan 0.000 0.460 127 E N 0.924 121.012 120.200 -0.187 0.000 2.110 127 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 127 E C 1.979 178.595 176.600 0.026 0.000 0.988 127 E CA 0.621 56.973 56.400 -0.080 0.000 0.804 127 E CB -0.264 29.461 29.700 0.041 0.000 0.745 127 E HN 0.531 nan 8.360 nan 0.000 0.458 128 E N 0.144 120.355 120.200 0.018 0.000 2.150 128 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 128 E C 2.101 178.757 176.600 0.093 0.000 0.985 128 E CA 0.789 57.226 56.400 0.062 0.000 0.814 128 E CB -0.165 29.559 29.700 0.041 0.000 0.752 128 E HN 0.293 nan 8.360 nan 0.000 0.466 129 G N 0.473 109.311 108.800 0.063 0.000 2.402 129 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 129 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 129 G C 1.114 176.181 174.900 0.278 0.000 1.162 129 G CA 0.827 46.004 45.100 0.128 0.000 0.777 129 G HN 0.352 nan 8.290 nan 0.000 0.539 130 H N 0.062 119.250 119.070 0.197 0.000 2.321 130 H HA 0.002 4.557 4.556 -0.000 0.000 0.300 130 H C 2.665 178.182 175.328 0.316 0.000 1.087 130 H CA 0.811 57.017 56.048 0.263 0.000 1.319 130 H CB 0.031 29.948 29.762 0.258 0.000 1.379 130 H HN 0.291 nan 8.280 nan 0.000 0.501 131 I N 0.722 121.508 120.570 0.360 0.000 2.163 131 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 131 I C 2.415 178.660 176.117 0.213 0.000 1.085 131 I CA 1.470 62.921 61.300 0.252 0.000 1.347 131 I CB -0.191 37.912 38.000 0.172 0.000 1.044 131 I HN 0.272 nan 8.210 nan 0.000 0.408 132 D N -0.051 120.472 120.400 0.204 0.000 2.123 132 D HA -0.274 4.366 4.640 -0.000 0.000 0.196 132 D C 1.917 178.328 176.300 0.185 0.000 0.992 132 D CA 1.346 55.444 54.000 0.164 0.000 0.833 132 D CB -0.234 40.658 40.800 0.154 0.000 0.954 132 D HN 0.409 nan 8.370 nan 0.000 0.455 133 W N 0.383 121.752 121.300 0.116 0.000 2.355 133 W HA -0.155 4.504 4.660 -0.000 0.000 0.309 133 W C 1.975 178.560 176.519 0.110 0.000 1.206 133 W CA 0.877 58.286 57.345 0.107 0.000 1.284 133 W CB -0.469 29.059 29.460 0.114 0.000 1.145 133 W HN -0.017 nan 8.180 nan 0.000 0.502 134 L N 1.033 122.339 121.223 0.140 0.000 1.989 134 L HA -0.223 4.116 4.340 -0.000 0.000 0.211 134 L C 2.313 179.097 176.870 -0.144 0.000 1.071 134 L CA 2.171 56.981 54.840 -0.050 0.000 0.749 134 L CB -1.800 40.375 42.059 0.194 0.000 0.890 134 L HN 0.169 nan 8.230 nan 0.000 0.431 135 E N -1.152 119.022 120.200 -0.042 0.000 2.085 135 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 135 E C 1.969 178.501 176.600 -0.113 0.000 0.994 135 E CA 1.866 58.234 56.400 -0.054 0.000 0.801 135 E CB -0.146 29.553 29.700 -0.001 0.000 0.743 135 E HN 0.501 nan 8.360 nan 0.000 0.453 136 T N 1.249 115.719 114.554 -0.140 0.000 2.708 136 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 136 T C 1.626 176.191 174.700 -0.226 0.000 1.037 136 T CA 1.048 63.057 62.100 -0.152 0.000 1.146 136 T CB -0.137 68.662 68.868 -0.114 0.000 0.865 136 T HN 0.097 nan 8.240 nan 0.000 0.435 137 E N 1.205 121.160 120.200 -0.408 0.000 2.058 137 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 137 E C 2.352 178.725 176.600 -0.379 0.000 0.997 137 E CA 0.844 57.003 56.400 -0.401 0.000 0.801 137 E CB -0.598 28.691 29.700 -0.686 0.000 0.746 137 E HN 0.453 nan 8.360 nan 0.000 0.450 138 L N 1.154 122.186 121.223 -0.317 0.000 2.042 138 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 138 L C 2.086 178.823 176.870 -0.223 0.000 1.076 138 L CA 1.222 55.904 54.840 -0.264 0.000 0.749 138 L CB -0.351 41.610 42.059 -0.163 0.000 0.893 138 L HN 0.006 nan 8.230 nan 0.000 0.432 139 D N -0.081 120.219 120.400 -0.166 0.000 2.144 139 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 139 D C 2.397 178.627 176.300 -0.117 0.000 0.978 139 D CA 1.024 54.953 54.000 -0.118 0.000 0.833 139 D CB -0.116 40.637 40.800 -0.080 0.000 0.961 139 D HN 0.247 nan 8.370 nan 0.000 0.470 140 L N 0.457 121.603 121.223 -0.129 0.000 2.083 140 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 140 L C 2.443 179.243 176.870 -0.117 0.000 1.083 140 L CA 0.655 55.457 54.840 -0.064 0.000 0.752 140 L CB -0.298 41.790 42.059 0.049 0.000 0.899 140 L HN 0.049 nan 8.230 nan 0.000 0.433 141 I N -0.685 119.662 120.570 -0.372 0.000 2.208 141 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 141 I C 2.660 178.672 176.117 -0.175 0.000 1.097 141 I CA 1.191 62.239 61.300 -0.420 0.000 1.363 141 I CB -0.341 37.308 38.000 -0.585 0.000 1.051 141 I HN 0.382 nan 8.210 nan 0.000 0.413 142 Q N 0.764 120.477 119.800 -0.145 0.000 2.123 142 Q HA -0.132 4.208 4.340 -0.000 0.000 0.199 142 Q C 2.159 178.126 176.000 -0.054 0.000 0.966 142 Q CA 1.333 57.083 55.803 -0.087 0.000 0.845 142 Q CB -0.186 28.505 28.738 -0.079 0.000 0.907 142 Q HN 0.521 nan 8.270 nan 0.000 0.439 143 K N 0.547 120.918 120.400 -0.048 0.000 2.062 143 K HA 0.008 4.328 4.320 -0.000 0.000 0.205 143 K C 2.096 178.691 176.600 -0.007 0.000 1.051 143 K CA 1.346 57.619 56.287 -0.023 0.000 0.941 143 K CB -0.017 32.472 32.500 -0.019 0.000 0.719 143 K HN 0.245 nan 8.250 nan 0.000 0.440 144 M N -1.425 118.180 119.600 0.007 0.000 2.441 144 M HA 0.269 4.749 4.480 -0.000 0.000 0.244 144 M C 0.313 176.629 176.300 0.026 0.000 1.122 144 M CA 0.451 55.767 55.300 0.026 0.000 1.041 144 M CB 0.748 33.381 32.600 0.054 0.000 1.438 144 M HN 0.057 nan 8.290 nan 0.000 0.484 145 G N 1.878 110.684 108.800 0.010 0.000 2.733 145 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.686 145 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.686 145 G C -0.363 174.558 174.900 0.035 0.000 1.373 145 G CA -0.255 44.848 45.100 0.005 0.000 0.838 145 G HN 0.384 nan 8.290 nan 0.000 0.588 146 L N 0.489 121.722 121.223 0.016 0.000 2.056 146 L HA 0.029 4.368 4.340 -0.000 0.000 0.207 146 L C 2.841 179.760 176.870 0.081 0.000 1.078 146 L CA 2.973 57.841 54.840 0.045 0.000 0.749 146 L CB -0.735 41.323 42.059 -0.001 0.000 0.901 146 L HN 0.788 nan 8.230 nan 0.000 0.433 147 Q N -0.399 119.423 119.800 0.037 0.000 2.030 147 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 147 Q C 2.110 178.127 176.000 0.029 0.000 0.986 147 Q CA 2.224 58.040 55.803 0.022 0.000 0.843 147 Q CB -0.422 28.319 28.738 0.005 0.000 0.904 147 Q HN 0.691 nan 8.270 nan 0.000 0.420 148 N N -0.440 118.282 118.700 0.037 0.000 2.120 148 N HA -0.199 4.541 4.740 -0.000 0.000 0.188 148 N C 1.742 177.276 175.510 0.040 0.000 1.024 148 N CA 0.856 53.924 53.050 0.030 0.000 0.852 148 N CB -0.151 38.356 38.487 0.033 0.000 1.003 148 N HN 0.208 nan 8.380 nan 0.000 0.424 149 Y N 1.538 121.818 120.300 -0.034 0.000 2.128 149 Y HA -0.196 4.354 4.550 -0.000 0.000 0.284 149 Y C 1.998 177.875 175.900 -0.039 0.000 1.154 149 Y CA 1.226 59.301 58.100 -0.042 0.000 1.149 149 Y CB -0.279 38.149 38.460 -0.053 0.000 0.976 149 Y HN -0.003 nan 8.280 nan 0.000 0.505 150 L N 0.782 122.015 121.223 0.017 0.000 2.046 150 L HA -0.245 4.094 4.340 -0.000 0.000 0.208 150 L C 2.610 179.422 176.870 -0.097 0.000 1.077 150 L CA 2.018 56.829 54.840 -0.049 0.000 0.747 150 L CB -1.570 40.501 42.059 0.021 0.000 0.896 150 L HN 0.417 nan 8.230 nan 0.000 0.432 151 Q N -0.623 119.137 119.800 -0.067 0.000 2.135 151 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 151 Q C 1.920 177.864 176.000 -0.094 0.000 0.981 151 Q CA 1.744 57.511 55.803 -0.060 0.000 0.856 151 Q CB 0.007 28.723 28.738 -0.036 0.000 0.902 151 Q HN 0.496 nan 8.270 nan 0.000 0.425 152 A N 0.033 122.763 122.820 -0.150 0.000 2.209 152 A HA -0.087 4.233 4.320 -0.000 0.000 0.212 152 A C 1.544 179.005 177.584 -0.204 0.000 1.158 152 A CA 0.643 52.577 52.037 -0.171 0.000 0.742 152 A CB 0.037 18.918 19.000 -0.198 0.000 0.790 152 A HN 0.363 nan 8.150 nan 0.000 0.472 153 Q N -0.526 119.136 119.800 -0.229 0.000 2.356 153 Q HA 0.139 4.478 4.340 -0.000 0.000 0.205 153 Q C 1.773 177.719 176.000 -0.090 0.000 0.901 153 Q CA 0.678 56.365 55.803 -0.194 0.000 0.938 153 Q CB -0.299 28.291 28.738 -0.247 0.000 1.081 153 Q HN 0.956 nan 8.270 nan 0.000 0.517 154 I N -1.050 119.481 120.570 -0.065 0.000 2.761 154 I HA 0.029 4.199 4.170 -0.000 0.000 0.261 154 I C 0.411 176.516 176.117 -0.021 0.000 1.198 154 I CA 0.200 61.485 61.300 -0.024 0.000 1.482 154 I CB 0.063 38.056 38.000 -0.012 0.000 1.100 154 I HN -0.064 nan 8.210 nan 0.000 0.445 155 R N 2.767 123.248 120.500 -0.033 0.000 2.494 155 R HA 0.436 4.776 4.340 -0.000 0.000 0.305 155 R C -0.613 175.668 176.300 -0.032 0.000 0.959 155 R CA -0.664 55.420 56.100 -0.027 0.000 0.864 155 R CB 1.222 31.508 30.300 -0.024 0.000 1.159 155 R HN 0.252 nan 8.270 nan 0.000 0.446 156 E N 2.375 122.558 120.200 -0.028 0.000 2.415 156 E HA -0.034 4.316 4.350 -0.000 0.000 0.262 156 E C -0.832 175.750 176.600 -0.030 0.000 1.038 156 E CA -0.311 56.070 56.400 -0.031 0.000 0.921 156 E CB 0.903 30.583 29.700 -0.034 0.000 0.950 156 E HN 0.639 nan 8.360 nan 0.000 0.438 157 E N 1.504 121.686 120.200 -0.031 0.000 2.313 157 E HA 0.225 4.575 4.350 -0.000 0.000 0.276 157 E C 0.195 176.777 176.600 -0.029 0.000 1.031 157 E CA -0.408 55.976 56.400 -0.026 0.000 0.857 157 E CB 0.925 30.613 29.700 -0.019 0.000 1.040 157 E HN 0.614 nan 8.360 nan 0.000 0.408 158 G N 0.000 108.786 108.800 -0.024 0.000 5.446 158 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 158 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 158 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925