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 3e1q_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKGDTKVINY LNKLLGNELV AINQYFLHAR MFKNWGLKRL NDVEYHESID DATA SEQUENCE EMKHADRYIE RILFLEGLPN LQDLGKLNIG EDVEEMLRSD LALELDGAKN DATA SEQUENCE LREAIGYADS VHDYVSRDMM IEILRDEEGH IDFLETELDL 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 0.000 176.099 176.300 -0.335 0.000 1.140 1 M CA 0.000 55.076 55.300 -0.373 0.000 0.988 1 M CB 0.000 32.332 32.600 -0.446 0.000 1.302 2 K N 2.583 122.876 120.400 -0.177 0.000 2.363 2 K HA 0.359 4.677 4.320 -0.003 0.000 0.289 2 K C 0.282 176.818 176.600 -0.107 0.000 1.063 2 K CA 0.224 56.435 56.287 -0.126 0.000 0.967 2 K CB 0.735 33.191 32.500 -0.073 0.000 0.987 2 K HN 0.816 nan 8.250 nan 0.000 0.473 3 G N 2.353 111.090 108.800 -0.105 0.000 2.599 3 G HA2 -0.042 3.916 3.960 -0.003 0.000 0.264 3 G HA3 -0.042 3.916 3.960 -0.003 0.000 0.264 3 G C -0.465 174.430 174.900 -0.009 0.000 1.200 3 G CA -0.488 44.581 45.100 -0.051 0.000 0.896 3 G HN 0.704 nan 8.290 nan 0.000 0.536 4 D N -0.645 119.770 120.400 0.026 0.000 2.424 4 D HA 0.036 4.674 4.640 -0.003 0.000 0.244 4 D C 1.340 177.684 176.300 0.073 0.000 1.134 4 D CA 0.031 54.068 54.000 0.061 0.000 0.881 4 D CB 1.036 41.895 40.800 0.098 0.000 1.191 4 D HN 0.175 nan 8.370 nan 0.000 0.445 5 T N 3.721 118.306 114.554 0.053 0.000 2.746 5 T HA -0.179 4.169 4.350 -0.003 0.000 0.267 5 T C 1.788 176.495 174.700 0.012 0.000 1.039 5 T CA 1.222 63.334 62.100 0.020 0.000 1.142 5 T CB -0.002 68.865 68.868 -0.002 0.000 0.866 5 T HN 0.485 nan 8.240 nan 0.000 0.444 6 K N 0.695 121.115 120.400 0.033 0.000 2.148 6 K HA -0.030 4.288 4.320 -0.003 0.000 0.204 6 K C 2.128 178.756 176.600 0.047 0.000 1.050 6 K CA 0.651 56.889 56.287 -0.080 0.000 0.942 6 K CB -0.227 32.142 32.500 -0.218 0.000 0.724 6 K HN 0.107 nan 8.250 nan 0.000 0.446 7 V N 1.478 121.558 119.914 0.277 0.000 2.287 7 V HA -0.281 3.838 4.120 -0.003 0.000 0.248 7 V C 2.184 178.389 176.094 0.185 0.000 1.053 7 V CA 1.902 64.394 62.300 0.319 0.000 1.027 7 V CB -0.349 31.624 31.823 0.251 0.000 0.646 7 V HN 0.322 nan 8.190 nan 0.000 0.447 8 I N 0.662 121.291 120.570 0.099 0.000 2.208 8 I HA -0.269 3.899 4.170 -0.003 0.000 0.245 8 I C 2.346 178.468 176.117 0.008 0.000 1.097 8 I CA 1.648 62.979 61.300 0.053 0.000 1.363 8 I CB -0.587 37.428 38.000 0.025 0.000 1.051 8 I HN 0.378 nan 8.210 nan 0.000 0.413 9 N N 0.124 118.792 118.700 -0.053 0.000 2.120 9 N HA -0.212 4.526 4.740 -0.003 0.000 0.188 9 N C 1.824 177.250 175.510 -0.140 0.000 1.024 9 N CA 1.495 54.463 53.050 -0.138 0.000 0.852 9 N CB -0.615 37.728 38.487 -0.240 0.000 1.003 9 N HN 0.346 nan 8.380 nan 0.000 0.424 10 Y N 0.960 121.212 120.300 -0.081 0.000 2.145 10 Y HA -0.075 4.473 4.550 -0.003 0.000 0.286 10 Y C 2.124 177.950 175.900 -0.123 0.000 1.145 10 Y CA 0.635 58.682 58.100 -0.087 0.000 1.148 10 Y CB -0.565 37.868 38.460 -0.045 0.000 0.981 10 Y HN -0.038 nan 8.280 nan 0.000 0.507 11 L N 0.230 121.502 121.223 0.082 0.000 2.042 11 L HA -0.242 4.096 4.340 -0.003 0.000 0.210 11 L C 2.042 178.806 176.870 -0.178 0.000 1.076 11 L CA 1.555 56.362 54.840 -0.055 0.000 0.749 11 L CB -1.277 40.838 42.059 0.092 0.000 0.893 11 L HN 0.265 nan 8.230 nan 0.000 0.432 12 N N -0.345 118.305 118.700 -0.084 0.000 2.188 12 N HA -0.204 4.534 4.740 -0.003 0.000 0.184 12 N C 1.887 177.327 175.510 -0.118 0.000 1.018 12 N CA 1.046 54.043 53.050 -0.088 0.000 0.858 12 N CB -0.001 38.453 38.487 -0.056 0.000 0.989 12 N HN 0.398 nan 8.380 nan 0.000 0.426 13 K N 1.017 121.351 120.400 -0.110 0.000 2.057 13 K HA 0.009 4.327 4.320 -0.003 0.000 0.206 13 K C 2.078 178.602 176.600 -0.126 0.000 1.050 13 K CA 0.628 56.861 56.287 -0.091 0.000 0.935 13 K CB -0.052 32.414 32.500 -0.056 0.000 0.715 13 K HN 0.049 nan 8.250 nan 0.000 0.439 14 L N 0.898 121.984 121.223 -0.229 0.000 2.017 14 L HA -0.190 4.148 4.340 -0.003 0.000 0.208 14 L C 2.503 179.126 176.870 -0.412 0.000 1.073 14 L CA 0.633 55.247 54.840 -0.377 0.000 0.745 14 L CB -0.651 41.004 42.059 -0.674 0.000 0.894 14 L HN 0.272 nan 8.230 nan 0.000 0.432 15 L N 0.705 121.629 121.223 -0.498 0.000 2.043 15 L HA -0.151 4.187 4.340 -0.003 0.000 0.212 15 L C 2.352 179.195 176.870 -0.044 0.000 1.075 15 L CA 2.288 57.030 54.840 -0.164 0.000 0.752 15 L CB -1.280 40.732 42.059 -0.077 0.000 0.891 15 L HN 0.171 nan 8.230 nan 0.000 0.432 16 G N -0.809 107.950 108.800 -0.068 0.000 2.440 16 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.218 16 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.218 16 G C 1.439 176.332 174.900 -0.012 0.000 1.154 16 G CA 0.893 45.974 45.100 -0.033 0.000 0.767 16 G HN 0.497 nan 8.290 nan 0.000 0.552 17 N N 0.820 119.512 118.700 -0.013 0.000 2.120 17 N HA -0.063 4.675 4.740 -0.003 0.000 0.188 17 N C 2.149 177.696 175.510 0.062 0.000 1.024 17 N CA 1.071 54.132 53.050 0.020 0.000 0.852 17 N CB -0.238 38.266 38.487 0.028 0.000 1.003 17 N HN 0.320 nan 8.380 nan 0.000 0.424 18 E N 0.576 120.836 120.200 0.100 0.000 2.072 18 E HA -0.072 4.276 4.350 -0.003 0.000 0.191 18 E C 1.965 178.629 176.600 0.106 0.000 0.985 18 E CA 0.410 56.909 56.400 0.165 0.000 0.801 18 E CB -0.272 29.585 29.700 0.262 0.000 0.750 18 E HN 0.193 nan 8.360 nan 0.000 0.452 19 L N 0.708 121.970 121.223 0.066 0.000 2.042 19 L HA -0.140 4.198 4.340 -0.003 0.000 0.210 19 L C 2.523 179.401 176.870 0.013 0.000 1.076 19 L CA 1.047 55.907 54.840 0.033 0.000 0.749 19 L CB -1.385 40.683 42.059 0.014 0.000 0.893 19 L HN -0.031 nan 8.230 nan 0.000 0.432 20 V N -0.124 119.793 119.914 0.005 0.000 2.261 20 V HA -0.284 3.834 4.120 -0.003 0.000 0.246 20 V C 2.749 178.819 176.094 -0.041 0.000 1.047 20 V CA 1.645 63.931 62.300 -0.023 0.000 1.015 20 V CB -1.137 30.669 31.823 -0.028 0.000 0.642 20 V HN 0.484 nan 8.190 nan 0.000 0.446 21 A N -0.249 122.563 122.820 -0.013 0.000 1.902 21 A HA -0.191 4.127 4.320 -0.003 0.000 0.217 21 A C 2.189 179.815 177.584 0.070 0.000 1.181 21 A CA 1.952 53.963 52.037 -0.043 0.000 0.623 21 A CB -0.598 18.453 19.000 0.086 0.000 0.818 21 A HN 0.506 nan 8.150 nan 0.000 0.443 22 I N 0.136 120.769 120.570 0.106 0.000 2.118 22 I HA -0.371 3.797 4.170 -0.003 0.000 0.241 22 I C 2.361 178.539 176.117 0.101 0.000 1.070 22 I CA 2.008 63.375 61.300 0.111 0.000 1.327 22 I CB -0.558 37.467 38.000 0.042 0.000 1.034 22 I HN 0.482 nan 8.210 nan 0.000 0.405 23 N N -0.182 118.533 118.700 0.024 0.000 2.142 23 N HA -0.250 4.488 4.740 -0.003 0.000 0.186 23 N C 1.894 177.389 175.510 -0.026 0.000 1.023 23 N CA 0.915 53.969 53.050 0.007 0.000 0.852 23 N CB -0.124 38.342 38.487 -0.035 0.000 0.998 23 N HN 0.429 nan 8.380 nan 0.000 0.424 24 Q N 0.076 119.797 119.800 -0.132 0.000 2.079 24 Q HA -0.159 4.179 4.340 -0.003 0.000 0.200 24 Q C 1.405 177.178 176.000 -0.378 0.000 0.974 24 Q CA 1.280 56.876 55.803 -0.345 0.000 0.840 24 Q CB 0.022 28.520 28.738 -0.400 0.000 0.898 24 Q HN 0.388 nan 8.270 nan 0.000 0.430 25 Y N -0.678 119.551 120.300 -0.118 0.000 2.200 25 Y HA -0.174 4.374 4.550 -0.004 0.000 0.290 25 Y C 1.857 177.764 175.900 0.012 0.000 1.137 25 Y CA 1.033 59.119 58.100 -0.024 0.000 1.163 25 Y CB -0.505 37.955 38.460 -0.001 0.000 0.988 25 Y HN 0.205 nan 8.280 nan 0.000 0.518 26 F N -0.514 119.485 119.950 0.082 0.000 2.113 26 F HA -0.219 4.306 4.527 -0.003 0.000 0.297 26 F C 2.384 178.194 175.800 0.016 0.000 1.103 26 F CA 1.214 59.243 58.000 0.049 0.000 1.248 26 F CB -0.492 38.514 39.000 0.010 0.000 0.999 26 F HN -0.034 nan 8.300 nan 0.000 0.475 27 L N -0.452 120.861 121.223 0.150 0.000 2.012 27 L HA -0.328 4.010 4.340 -0.003 0.000 0.210 27 L C 2.464 179.286 176.870 -0.081 0.000 1.073 27 L CA 2.058 56.907 54.840 0.015 0.000 0.748 27 L CB -0.780 41.255 42.059 -0.041 0.000 0.891 27 L HN 0.282 nan 8.230 nan 0.000 0.431 28 H N -1.018 117.959 119.070 -0.156 0.000 2.319 28 H HA -0.215 4.340 4.556 -0.002 0.000 0.297 28 H C 2.270 177.332 175.328 -0.445 0.000 1.097 28 H CA 0.966 56.793 56.048 -0.369 0.000 1.285 28 H CB -0.015 29.661 29.762 -0.142 0.000 1.368 28 H HN 0.542 nan 8.280 nan 0.000 0.495 29 A N 1.436 124.261 122.820 0.009 0.000 1.892 29 A HA -0.224 4.094 4.320 -0.003 0.000 0.218 29 A C 2.267 179.794 177.584 -0.094 0.000 1.188 29 A CA 1.721 53.781 52.037 0.038 0.000 0.631 29 A CB -0.280 18.677 19.000 -0.071 0.000 0.822 29 A HN 0.306 nan 8.150 nan 0.000 0.447 30 R N -1.178 119.193 120.500 -0.215 0.000 2.193 30 R HA 0.130 4.468 4.340 -0.003 0.000 0.213 30 R C 2.063 178.203 176.300 -0.266 0.000 1.055 30 R CA 0.940 56.922 56.100 -0.196 0.000 0.995 30 R CB -0.530 29.683 30.300 -0.144 0.000 0.893 30 R HN 0.630 nan 8.270 nan 0.000 0.459 31 M N -0.244 119.102 119.600 -0.423 0.000 2.077 31 M HA -0.086 4.392 4.480 -0.003 0.000 0.261 31 M C 1.905 177.729 176.300 -0.794 0.000 1.070 31 M CA 1.894 56.728 55.300 -0.776 0.000 1.125 31 M CB -0.405 31.627 32.600 -0.946 0.000 1.339 31 M HN 0.009 nan 8.290 nan 0.000 0.409 32 F N 0.354 120.114 119.950 -0.316 0.000 2.126 32 F HA -0.290 4.235 4.527 -0.004 0.000 0.299 32 F C 2.603 178.388 175.800 -0.025 0.000 1.096 32 F CA 1.183 59.158 58.000 -0.041 0.000 1.255 32 F CB -0.449 38.589 39.000 0.063 0.000 0.997 32 F HN 0.125 nan 8.300 nan 0.000 0.479 33 K N 0.924 121.378 120.400 0.089 0.000 2.032 33 K HA -0.263 4.055 4.320 -0.003 0.000 0.209 33 K C 2.066 178.676 176.600 0.016 0.000 1.048 33 K CA 1.723 58.028 56.287 0.031 0.000 0.927 33 K CB -0.395 32.082 32.500 -0.038 0.000 0.712 33 K HN 0.190 nan 8.250 nan 0.000 0.441 34 N N -0.199 118.453 118.700 -0.080 0.000 2.069 34 N HA -0.181 4.557 4.740 -0.003 0.000 0.191 34 N C 1.284 176.848 175.510 0.090 0.000 1.031 34 N CA 1.322 54.333 53.050 -0.066 0.000 0.852 34 N CB -0.118 38.253 38.487 -0.193 0.000 1.018 34 N HN 0.351 nan 8.380 nan 0.000 0.423 35 W N 0.471 121.815 121.300 0.074 0.000 2.721 35 W HA 0.167 4.827 4.660 0.001 0.000 0.245 35 W C 1.568 178.127 176.519 0.066 0.000 1.276 35 W CA 1.093 58.486 57.345 0.080 0.000 1.342 35 W CB -1.222 28.313 29.460 0.125 0.000 1.135 35 W HN 0.372 nan 8.180 nan 0.000 0.654 36 G N -0.137 108.813 108.800 0.249 0.000 2.143 36 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.249 36 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.249 36 G C 0.006 174.981 174.900 0.126 0.000 0.981 36 G CA -0.225 44.963 45.100 0.146 0.000 0.665 36 G HN 0.046 nan 8.290 nan 0.000 0.528 37 L N 0.816 122.151 121.223 0.186 0.000 2.437 37 L HA 0.396 4.734 4.340 -0.003 0.000 0.243 37 L C 1.779 178.681 176.870 0.053 0.000 1.346 37 L CA 0.387 55.291 54.840 0.107 0.000 1.233 37 L CB 0.197 42.355 42.059 0.165 0.000 1.436 37 L HN 0.248 nan 8.230 nan 0.000 0.416 38 K N 0.319 120.735 120.400 0.026 0.000 2.113 38 K HA -0.174 4.144 4.320 -0.003 0.000 0.208 38 K C 2.221 178.811 176.600 -0.015 0.000 1.047 38 K CA 1.314 57.604 56.287 0.005 0.000 0.928 38 K CB 0.044 32.537 32.500 -0.011 0.000 0.716 38 K HN 0.255 nan 8.250 nan 0.000 0.446 39 R N -0.085 120.390 120.500 -0.041 0.000 2.115 39 R HA -0.056 4.282 4.340 -0.003 0.000 0.226 39 R C 1.670 177.946 176.300 -0.039 0.000 1.100 39 R CA 0.934 57.004 56.100 -0.051 0.000 0.980 39 R CB -0.160 30.093 30.300 -0.078 0.000 0.875 39 R HN 0.168 nan 8.270 nan 0.000 0.445 40 L N 1.103 122.278 121.223 -0.080 0.000 2.240 40 L HA -0.049 4.289 4.340 -0.003 0.000 0.211 40 L C 1.990 178.918 176.870 0.098 0.000 1.106 40 L CA 1.444 56.213 54.840 -0.119 0.000 0.793 40 L CB -1.161 40.509 42.059 -0.648 0.000 0.927 40 L HN 0.218 nan 8.230 nan 0.000 0.446 41 N N -0.317 118.464 118.700 0.135 0.000 2.084 41 N HA -0.203 4.535 4.740 -0.003 0.000 0.190 41 N C 1.456 177.011 175.510 0.075 0.000 1.030 41 N CA 1.678 54.818 53.050 0.150 0.000 0.849 41 N CB 0.039 38.567 38.487 0.068 0.000 1.012 41 N HN 0.200 nan 8.380 nan 0.000 0.423 42 D N -0.258 120.152 120.400 0.016 0.000 2.104 42 D HA -0.124 4.514 4.640 -0.003 0.000 0.194 42 D C 2.075 178.395 176.300 0.033 0.000 0.994 42 D CA 1.067 55.068 54.000 0.002 0.000 0.830 42 D CB -0.540 40.236 40.800 -0.041 0.000 0.959 42 D HN 0.168 nan 8.370 nan 0.000 0.452 43 V N 1.584 121.480 119.914 -0.030 0.000 2.307 43 V HA -0.172 3.946 4.120 -0.003 0.000 0.245 43 V C 2.376 178.388 176.094 -0.135 0.000 1.045 43 V CA 1.498 63.702 62.300 -0.160 0.000 1.024 43 V CB -0.362 31.244 31.823 -0.361 0.000 0.651 43 V HN 0.166 nan 8.190 nan 0.000 0.449 44 E N -0.651 119.557 120.200 0.013 0.000 2.106 44 E HA -0.241 4.107 4.350 -0.003 0.000 0.192 44 E C 2.063 178.636 176.600 -0.044 0.000 0.984 44 E CA 1.526 57.944 56.400 0.030 0.000 0.806 44 E CB -0.320 29.588 29.700 0.346 0.000 0.750 44 E HN 0.774 nan 8.360 nan 0.000 0.458 45 Y N 1.363 121.602 120.300 -0.102 0.000 2.128 45 Y HA -0.312 4.236 4.550 -0.004 0.000 0.284 45 Y C 2.551 178.394 175.900 -0.095 0.000 1.154 45 Y CA 2.383 60.402 58.100 -0.135 0.000 1.149 45 Y CB -0.517 37.859 38.460 -0.140 0.000 0.976 45 Y HN 0.144 nan 8.280 nan 0.000 0.505 46 H N 0.071 119.108 119.070 -0.055 0.000 2.353 46 H HA -0.178 4.376 4.556 -0.003 0.000 0.298 46 H C 1.981 177.115 175.328 -0.323 0.000 1.103 46 H CA 2.509 58.462 56.048 -0.159 0.000 1.293 46 H CB -0.187 29.503 29.762 -0.120 0.000 1.372 46 H HN 0.543 nan 8.280 nan 0.000 0.501 47 E N -0.752 119.160 120.200 -0.480 0.000 2.150 47 E HA -0.146 4.202 4.350 -0.003 0.000 0.193 47 E C 2.404 178.609 176.600 -0.658 0.000 0.985 47 E CA 0.785 56.699 56.400 -0.811 0.000 0.814 47 E CB -0.063 28.840 29.700 -1.328 0.000 0.752 47 E HN 0.346 nan 8.360 nan 0.000 0.466 48 S N 0.545 115.979 115.700 -0.443 0.000 2.353 48 S HA -0.157 4.311 4.470 -0.003 0.000 0.222 48 S C 1.910 176.374 174.600 -0.227 0.000 1.035 48 S CA 0.914 59.017 58.200 -0.162 0.000 1.025 48 S CB -0.079 63.119 63.200 -0.003 0.000 0.902 48 S HN 0.151 nan 8.310 nan 0.000 0.440 49 I N 1.838 122.176 120.570 -0.388 0.000 2.208 49 I HA -0.152 4.016 4.170 -0.003 0.000 0.245 49 I C 2.126 178.046 176.117 -0.330 0.000 1.097 49 I CA 1.455 62.548 61.300 -0.345 0.000 1.363 49 I CB -1.784 35.986 38.000 -0.383 0.000 1.051 49 I HN 0.280 nan 8.210 nan 0.000 0.413 50 D N 0.816 120.958 120.400 -0.430 0.000 2.116 50 D HA -0.190 4.448 4.640 -0.003 0.000 0.193 50 D C 2.132 178.129 176.300 -0.505 0.000 0.998 50 D CA 1.211 54.944 54.000 -0.446 0.000 0.836 50 D CB 0.053 40.654 40.800 -0.332 0.000 0.951 50 D HN 0.264 nan 8.370 nan 0.000 0.449 51 E N -0.340 119.718 120.200 -0.237 0.000 2.150 51 E HA -0.117 4.231 4.350 -0.003 0.000 0.193 51 E C 2.199 178.784 176.600 -0.024 0.000 0.985 51 E CA 0.498 56.876 56.400 -0.038 0.000 0.814 51 E CB -0.275 29.518 29.700 0.155 0.000 0.752 51 E HN 0.476 nan 8.360 nan 0.000 0.466 52 M N 0.600 120.150 119.600 -0.083 0.000 2.086 52 M HA -0.148 4.330 4.480 -0.003 0.000 0.261 52 M C 2.158 178.427 176.300 -0.052 0.000 1.067 52 M CA 1.459 56.727 55.300 -0.054 0.000 1.116 52 M CB -0.230 32.320 32.600 -0.084 0.000 1.348 52 M HN -0.042 nan 8.290 nan 0.000 0.407 53 K N -0.565 119.760 120.400 -0.126 0.000 2.097 53 K HA -0.170 4.148 4.320 -0.003 0.000 0.206 53 K C 1.697 178.292 176.600 -0.008 0.000 1.049 53 K CA 1.527 57.757 56.287 -0.095 0.000 0.933 53 K CB -0.471 31.940 32.500 -0.149 0.000 0.717 53 K HN 0.586 nan 8.250 nan 0.000 0.442 54 H N 0.250 119.293 119.070 -0.044 0.000 2.321 54 H HA -0.085 4.469 4.556 -0.003 0.000 0.300 54 H C 2.287 177.588 175.328 -0.046 0.000 1.087 54 H CA 0.724 56.717 56.048 -0.092 0.000 1.319 54 H CB -0.008 29.759 29.762 0.009 0.000 1.379 54 H HN 0.275 nan 8.280 nan 0.000 0.501 55 A N 1.087 124.042 122.820 0.225 0.000 1.883 55 A HA -0.275 4.043 4.320 -0.003 0.000 0.217 55 A C 2.051 179.725 177.584 0.150 0.000 1.186 55 A CA 2.072 54.252 52.037 0.237 0.000 0.624 55 A CB -0.533 18.558 19.000 0.150 0.000 0.822 55 A HN 0.421 nan 8.150 nan 0.000 0.444 56 D N -0.611 119.832 120.400 0.071 0.000 2.104 56 D HA -0.165 4.473 4.640 -0.003 0.000 0.194 56 D C 2.169 178.487 176.300 0.030 0.000 0.994 56 D CA 1.462 55.486 54.000 0.041 0.000 0.830 56 D CB -0.240 40.566 40.800 0.010 0.000 0.959 56 D HN 0.464 nan 8.370 nan 0.000 0.452 57 R N -1.237 119.247 120.500 -0.026 0.000 2.081 57 R HA -0.154 4.184 4.340 -0.003 0.000 0.235 57 R C 2.440 178.710 176.300 -0.051 0.000 1.131 57 R CA 1.194 57.242 56.100 -0.086 0.000 0.960 57 R CB -0.401 29.790 30.300 -0.182 0.000 0.856 57 R HN 0.333 nan 8.270 nan 0.000 0.436 58 Y N 0.657 120.993 120.300 0.060 0.000 2.200 58 Y HA -0.137 4.411 4.550 -0.003 0.000 0.290 58 Y C 2.156 178.091 175.900 0.059 0.000 1.137 58 Y CA 0.883 59.018 58.100 0.059 0.000 1.163 58 Y CB -0.400 38.094 38.460 0.057 0.000 0.988 58 Y HN -0.022 nan 8.280 nan 0.000 0.518 59 I N -0.069 120.626 120.570 0.209 0.000 2.226 59 I HA -0.295 3.873 4.170 -0.003 0.000 0.245 59 I C 2.135 178.321 176.117 0.115 0.000 1.100 59 I CA 1.606 62.987 61.300 0.135 0.000 1.374 59 I CB -0.334 37.723 38.000 0.095 0.000 1.057 59 I HN 0.266 nan 8.210 nan 0.000 0.413 60 E N 0.041 120.300 120.200 0.098 0.000 2.150 60 E HA -0.240 4.108 4.350 -0.003 0.000 0.193 60 E C 2.185 178.870 176.600 0.141 0.000 0.985 60 E CA 0.712 57.167 56.400 0.092 0.000 0.814 60 E CB -0.017 29.711 29.700 0.048 0.000 0.752 60 E HN 0.227 nan 8.360 nan 0.000 0.466 61 R N 1.301 121.891 120.500 0.150 0.000 2.062 61 R HA -0.051 4.287 4.340 -0.003 0.000 0.229 61 R C 2.042 178.474 176.300 0.219 0.000 1.128 61 R CA 1.128 57.352 56.100 0.207 0.000 0.960 61 R CB -0.513 29.896 30.300 0.183 0.000 0.855 61 R HN 0.107 nan 8.270 nan 0.000 0.432 62 I N 0.270 120.943 120.570 0.171 0.000 2.194 62 I HA -0.296 3.872 4.170 -0.003 0.000 0.246 62 I C 1.706 177.880 176.117 0.095 0.000 1.093 62 I CA 0.874 62.246 61.300 0.119 0.000 1.355 62 I CB -0.307 37.752 38.000 0.098 0.000 1.046 62 I HN 0.174 nan 8.210 nan 0.000 0.413 63 L N -0.186 121.106 121.223 0.114 0.000 2.046 63 L HA -0.215 4.123 4.340 -0.003 0.000 0.208 63 L C 2.304 179.249 176.870 0.125 0.000 1.077 63 L CA 1.805 56.704 54.840 0.098 0.000 0.747 63 L CB -1.286 40.834 42.059 0.101 0.000 0.896 63 L HN 0.224 nan 8.230 nan 0.000 0.432 64 F N 0.109 120.078 119.950 0.032 0.000 2.134 64 F HA -0.164 4.361 4.527 -0.003 0.000 0.299 64 F C 2.011 177.829 175.800 0.029 0.000 1.097 64 F CA 1.376 59.393 58.000 0.028 0.000 1.264 64 F CB -0.331 38.686 39.000 0.029 0.000 1.001 64 F HN -0.009 nan 8.300 nan 0.000 0.479 65 L N 0.449 121.569 121.223 -0.172 0.000 2.610 65 L HA -0.009 4.329 4.340 -0.003 0.000 0.232 65 L C 0.428 177.197 176.870 -0.168 0.000 1.149 65 L CA 0.835 55.520 54.840 -0.258 0.000 0.872 65 L CB -0.895 41.124 42.059 -0.066 0.000 0.992 65 L HN 0.248 nan 8.230 nan 0.000 0.447 66 E N -0.956 119.176 120.200 -0.114 0.000 2.957 66 E HA -0.148 4.200 4.350 -0.003 0.000 0.287 66 E C 0.625 177.204 176.600 -0.034 0.000 0.976 66 E CA 0.231 56.590 56.400 -0.069 0.000 0.907 66 E CB -1.636 28.008 29.700 -0.093 0.000 1.456 66 E HN 0.624 nan 8.360 nan 0.000 0.421 67 G N -0.155 108.637 108.800 -0.013 0.000 2.613 67 G HA2 0.618 4.576 3.960 -0.003 0.000 0.303 67 G HA3 0.618 4.576 3.960 -0.003 0.000 0.303 67 G C -0.759 174.145 174.900 0.007 0.000 1.312 67 G CA -0.783 44.315 45.100 -0.003 0.000 1.036 67 G HN -0.023 nan 8.290 nan 0.000 0.513 68 L N 1.689 122.914 121.223 0.004 0.000 2.277 68 L HA 0.395 4.733 4.340 -0.003 0.000 0.284 68 L C -2.045 174.831 176.870 0.009 0.000 1.028 68 L CA -2.361 52.482 54.840 0.006 0.000 0.835 68 L CB 0.975 43.032 42.059 -0.003 0.000 1.215 68 L HN 0.207 nan 8.230 nan 0.000 0.425 69 P HA 0.089 nan 4.420 nan 0.000 0.268 69 P C -0.419 176.887 177.300 0.010 0.000 1.204 69 P CA -0.087 63.028 63.100 0.025 0.000 0.768 69 P CB 0.501 32.226 31.700 0.042 0.000 0.842 70 N N 3.118 121.819 118.700 0.001 0.000 2.501 70 N HA 0.184 4.922 4.740 -0.003 0.000 0.245 70 N C -0.436 175.071 175.510 -0.005 0.000 0.974 70 N CA -0.240 52.805 53.050 -0.008 0.000 0.941 70 N CB 0.031 38.506 38.487 -0.020 0.000 1.122 70 N HN 0.129 nan 8.380 nan 0.000 0.507 71 L N 2.697 123.919 121.223 -0.002 0.000 2.857 71 L HA 0.288 4.626 4.340 -0.003 0.000 0.249 71 L C 1.775 178.640 176.870 -0.009 0.000 1.172 71 L CA 0.141 54.979 54.840 -0.002 0.000 0.980 71 L CB 0.351 42.411 42.059 0.003 0.000 1.299 71 L HN 0.521 nan 8.230 nan 0.000 0.535 72 Q N -0.033 119.760 119.800 -0.012 0.000 2.204 72 Q HA 0.043 4.381 4.340 -0.003 0.000 0.198 72 Q C -0.069 175.921 176.000 -0.017 0.000 0.946 72 Q CA 0.998 56.793 55.803 -0.014 0.000 0.859 72 Q CB 0.473 29.202 28.738 -0.014 0.000 0.946 72 Q HN 0.264 nan 8.270 nan 0.000 0.474 73 D N 0.887 121.275 120.400 -0.019 0.000 2.249 73 D HA 0.259 4.897 4.640 -0.003 0.000 0.246 73 D C -1.015 175.273 176.300 -0.021 0.000 1.114 73 D CA -0.217 53.771 54.000 -0.021 0.000 0.854 73 D CB 1.435 42.221 40.800 -0.025 0.000 1.132 73 D HN 0.128 nan 8.370 nan 0.000 0.461 74 L N 2.315 123.526 121.223 -0.020 0.000 2.325 74 L HA 0.492 4.831 4.340 -0.003 0.000 0.281 74 L C 0.587 177.445 176.870 -0.021 0.000 1.004 74 L CA -0.355 54.472 54.840 -0.021 0.000 0.823 74 L CB 1.639 43.685 42.059 -0.022 0.000 1.236 74 L HN 0.403 nan 8.230 nan 0.000 0.415 75 G N 2.963 111.750 108.800 -0.021 0.000 2.631 75 G HA2 0.076 4.034 3.960 -0.003 0.000 0.271 75 G HA3 0.076 4.034 3.960 -0.003 0.000 0.271 75 G C -0.499 174.388 174.900 -0.022 0.000 1.302 75 G CA -0.623 44.465 45.100 -0.021 0.000 1.002 75 G HN 0.645 nan 8.290 nan 0.000 0.519 76 K N -0.165 120.224 120.400 -0.019 0.000 2.383 76 K HA 0.157 4.475 4.320 -0.003 0.000 0.286 76 K C -0.433 176.151 176.600 -0.026 0.000 1.051 76 K CA -0.524 55.751 56.287 -0.019 0.000 0.974 76 K CB 0.280 32.773 32.500 -0.013 0.000 0.968 76 K HN 0.054 nan 8.250 nan 0.000 0.475 77 L N 3.736 124.940 121.223 -0.032 0.000 2.397 77 L HA 0.115 4.453 4.340 -0.003 0.000 0.271 77 L C 0.225 177.078 176.870 -0.028 0.000 1.148 77 L CA 0.381 55.193 54.840 -0.047 0.000 0.825 77 L CB 0.576 42.602 42.059 -0.054 0.000 1.117 77 L HN 0.564 nan 8.230 nan 0.000 0.456 78 N N 3.031 121.716 118.700 -0.025 0.000 2.573 78 N HA 0.277 5.015 4.740 -0.003 0.000 0.262 78 N C 0.296 175.839 175.510 0.055 0.000 1.029 78 N CA -0.393 52.666 53.050 0.014 0.000 0.882 78 N CB 0.656 39.157 38.487 0.022 0.000 1.204 78 N HN 0.344 nan 8.380 nan 0.000 0.519 79 I N 1.307 121.920 120.570 0.072 0.000 2.270 79 I HA 0.291 4.459 4.170 -0.003 0.000 0.239 79 I C 1.455 177.715 176.117 0.239 0.000 1.080 79 I CA 1.385 62.785 61.300 0.166 0.000 1.383 79 I CB -1.740 36.308 38.000 0.080 0.000 1.097 79 I HN 0.713 nan 8.210 nan 0.000 0.420 80 G N 1.072 109.947 108.800 0.125 0.000 2.746 80 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.685 80 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.685 80 G C 0.085 175.052 174.900 0.111 0.000 1.350 80 G CA -0.083 45.077 45.100 0.099 0.000 0.837 80 G HN 0.386 nan 8.290 nan 0.000 0.564 81 E N -0.327 119.945 120.200 0.120 0.000 2.541 81 E HA 0.233 4.581 4.350 -0.003 0.000 0.219 81 E C 0.245 176.990 176.600 0.240 0.000 0.922 81 E CA 0.652 57.157 56.400 0.175 0.000 1.095 81 E CB 0.622 30.393 29.700 0.119 0.000 1.112 81 E HN 0.790 nan 8.360 nan 0.000 0.516 82 D N -1.693 118.808 120.400 0.168 0.000 2.523 82 D HA 0.194 4.832 4.640 -0.003 0.000 0.236 82 D C 0.931 177.347 176.300 0.194 0.000 1.094 82 D CA -0.827 53.247 54.000 0.124 0.000 0.942 82 D CB 1.407 42.211 40.800 0.006 0.000 1.447 82 D HN -0.279 nan 8.370 nan 0.000 0.479 83 V N 0.299 120.360 119.914 0.244 0.000 2.231 83 V HA -0.324 3.794 4.120 -0.003 0.000 0.250 83 V C 2.351 178.547 176.094 0.171 0.000 1.058 83 V CA 2.454 64.965 62.300 0.352 0.000 1.022 83 V CB -0.833 31.168 31.823 0.297 0.000 0.640 83 V HN 0.774 nan 8.190 nan 0.000 0.445 84 E N -0.373 119.859 120.200 0.053 0.000 2.049 84 E HA -0.325 4.023 4.350 -0.003 0.000 0.198 84 E C 2.348 178.960 176.600 0.021 0.000 1.007 84 E CA 1.967 58.362 56.400 -0.009 0.000 0.809 84 E CB -0.163 29.510 29.700 -0.045 0.000 0.749 84 E HN 0.714 nan 8.360 nan 0.000 0.450 85 E N -0.092 120.128 120.200 0.034 0.000 2.085 85 E HA -0.226 4.122 4.350 -0.003 0.000 0.194 85 E C 2.282 178.904 176.600 0.037 0.000 0.994 85 E CA 1.913 58.334 56.400 0.036 0.000 0.801 85 E CB -0.080 29.646 29.700 0.044 0.000 0.743 85 E HN 0.391 nan 8.360 nan 0.000 0.453 86 M N -0.788 118.818 119.600 0.010 0.000 2.200 86 M HA -0.067 4.411 4.480 -0.003 0.000 0.265 86 M C 1.908 178.186 176.300 -0.036 0.000 1.066 86 M CA 0.895 56.101 55.300 -0.156 0.000 1.127 86 M CB -0.296 31.916 32.600 -0.647 0.000 1.379 86 M HN 0.056 nan 8.290 nan 0.000 0.420 87 L N 0.995 122.264 121.223 0.078 0.000 2.046 87 L HA -0.025 4.314 4.340 -0.003 0.000 0.208 87 L C 2.794 179.727 176.870 0.106 0.000 1.077 87 L CA 1.764 56.688 54.840 0.139 0.000 0.747 87 L CB -1.183 40.931 42.059 0.091 0.000 0.896 87 L HN 0.352 nan 8.230 nan 0.000 0.432 88 R N -1.420 119.117 120.500 0.061 0.000 2.096 88 R HA -0.155 4.183 4.340 -0.003 0.000 0.235 88 R C 2.585 178.925 176.300 0.067 0.000 1.127 88 R CA 1.450 57.578 56.100 0.048 0.000 0.968 88 R CB -0.202 30.114 30.300 0.025 0.000 0.861 88 R HN 0.315 nan 8.270 nan 0.000 0.440 89 S N 0.316 116.068 115.700 0.086 0.000 2.368 89 S HA -0.129 4.339 4.470 -0.003 0.000 0.224 89 S C 1.270 175.921 174.600 0.084 0.000 1.029 89 S CA 1.417 59.673 58.200 0.092 0.000 0.988 89 S CB -0.148 63.129 63.200 0.128 0.000 0.838 89 S HN 0.292 nan 8.310 nan 0.000 0.462 90 D N 1.185 121.660 120.400 0.125 0.000 2.117 90 D HA -0.085 4.553 4.640 -0.003 0.000 0.197 90 D C 1.920 178.275 176.300 0.091 0.000 0.987 90 D CA 0.933 54.964 54.000 0.051 0.000 0.829 90 D CB -0.546 40.356 40.800 0.169 0.000 0.961 90 D HN 0.369 nan 8.370 nan 0.000 0.460 91 L N 1.139 122.437 121.223 0.126 0.000 2.017 91 L HA -0.107 4.231 4.340 -0.003 0.000 0.208 91 L C 2.161 179.081 176.870 0.084 0.000 1.073 91 L CA 1.976 56.886 54.840 0.118 0.000 0.745 91 L CB -0.864 41.249 42.059 0.091 0.000 0.894 91 L HN -0.023 nan 8.230 nan 0.000 0.432 92 A N -0.788 122.068 122.820 0.061 0.000 1.940 92 A HA -0.214 4.104 4.320 -0.003 0.000 0.219 92 A C 2.254 179.864 177.584 0.042 0.000 1.176 92 A CA 1.998 54.063 52.037 0.046 0.000 0.631 92 A CB -0.981 18.040 19.000 0.035 0.000 0.814 92 A HN 0.502 nan 8.150 nan 0.000 0.446 93 L N -0.270 120.973 121.223 0.033 0.000 2.056 93 L HA -0.090 4.248 4.340 -0.003 0.000 0.207 93 L C 2.242 179.144 176.870 0.053 0.000 1.078 93 L CA 1.988 56.839 54.840 0.019 0.000 0.749 93 L CB -0.493 41.546 42.059 -0.035 0.000 0.901 93 L HN 0.371 nan 8.230 nan 0.000 0.433 94 E N -0.534 119.722 120.200 0.092 0.000 2.072 94 E HA -0.193 4.155 4.350 -0.003 0.000 0.191 94 E C 2.203 178.867 176.600 0.107 0.000 0.985 94 E CA 0.972 57.459 56.400 0.144 0.000 0.801 94 E CB -0.332 29.499 29.700 0.218 0.000 0.750 94 E HN 0.312 nan 8.360 nan 0.000 0.452 95 L N 1.900 123.175 121.223 0.086 0.000 2.042 95 L HA -0.185 4.153 4.340 -0.003 0.000 0.210 95 L C 1.852 178.753 176.870 0.052 0.000 1.076 95 L CA 1.706 56.585 54.840 0.065 0.000 0.749 95 L CB -0.887 41.205 42.059 0.055 0.000 0.893 95 L HN 0.021 nan 8.230 nan 0.000 0.432 96 D N -1.010 119.418 120.400 0.047 0.000 2.178 96 D HA -0.095 4.543 4.640 -0.003 0.000 0.202 96 D C 2.120 178.445 176.300 0.041 0.000 0.974 96 D CA 1.303 55.326 54.000 0.037 0.000 0.841 96 D CB -0.180 40.637 40.800 0.028 0.000 0.953 96 D HN 0.392 nan 8.370 nan 0.000 0.478 97 G N 0.654 109.487 108.800 0.054 0.000 2.421 97 G HA2 -0.098 3.860 3.960 -0.003 0.000 0.217 97 G HA3 -0.098 3.860 3.960 -0.003 0.000 0.217 97 G C 1.695 176.628 174.900 0.055 0.000 1.143 97 G CA 0.889 46.025 45.100 0.060 0.000 0.784 97 G HN 0.359 nan 8.290 nan 0.000 0.541 98 A N 0.672 123.526 122.820 0.057 0.000 1.930 98 A HA 0.040 4.358 4.320 -0.003 0.000 0.217 98 A C 2.173 179.774 177.584 0.028 0.000 1.175 98 A CA 2.037 54.100 52.037 0.043 0.000 0.627 98 A CB -0.374 18.655 19.000 0.048 0.000 0.815 98 A HN 0.377 nan 8.150 nan 0.000 0.443 99 K N 0.059 120.477 120.400 0.030 0.000 2.009 99 K HA -0.202 4.116 4.320 -0.003 0.000 0.210 99 K C 1.812 178.424 176.600 0.020 0.000 1.049 99 K CA 1.969 58.270 56.287 0.024 0.000 0.929 99 K CB -0.331 32.185 32.500 0.027 0.000 0.714 99 K HN 0.672 nan 8.250 nan 0.000 0.440 100 N N 0.378 119.095 118.700 0.028 0.000 2.149 100 N HA -0.172 4.566 4.740 -0.003 0.000 0.188 100 N C 1.881 177.388 175.510 -0.005 0.000 1.019 100 N CA 1.010 54.081 53.050 0.034 0.000 0.857 100 N CB -0.083 38.431 38.487 0.046 0.000 0.997 100 N HN 0.105 nan 8.380 nan 0.000 0.426 101 L N 0.909 122.131 121.223 -0.001 0.000 2.046 101 L HA -0.140 4.198 4.340 -0.003 0.000 0.208 101 L C 2.477 179.320 176.870 -0.046 0.000 1.077 101 L CA 1.203 56.035 54.840 -0.014 0.000 0.747 101 L CB -0.166 41.901 42.059 0.014 0.000 0.896 101 L HN 0.153 nan 8.230 nan 0.000 0.432 102 R N -0.546 119.936 120.500 -0.030 0.000 2.081 102 R HA -0.213 4.125 4.340 -0.003 0.000 0.235 102 R C 2.219 178.480 176.300 -0.065 0.000 1.131 102 R CA 1.628 57.708 56.100 -0.033 0.000 0.960 102 R CB -0.270 30.023 30.300 -0.011 0.000 0.856 102 R HN 0.391 nan 8.270 nan 0.000 0.436 103 E N 0.318 120.471 120.200 -0.079 0.000 2.051 103 E HA -0.180 4.168 4.350 -0.003 0.000 0.192 103 E C 1.944 178.346 176.600 -0.329 0.000 0.991 103 E CA 1.159 57.489 56.400 -0.118 0.000 0.799 103 E CB -0.017 29.657 29.700 -0.043 0.000 0.748 103 E HN 0.372 nan 8.360 nan 0.000 0.449 104 A N 0.829 123.346 122.820 -0.505 0.000 1.930 104 A HA -0.147 4.171 4.320 -0.003 0.000 0.217 104 A C 2.118 179.509 177.584 -0.321 0.000 1.175 104 A CA 1.071 52.627 52.037 -0.801 0.000 0.627 104 A CB -0.552 18.107 19.000 -0.567 0.000 0.815 104 A HN 0.289 nan 8.150 nan 0.000 0.443 105 I N -0.241 120.229 120.570 -0.168 0.000 2.226 105 I HA -0.219 3.949 4.170 -0.003 0.000 0.245 105 I C 2.683 178.756 176.117 -0.074 0.000 1.100 105 I CA 1.186 62.437 61.300 -0.081 0.000 1.374 105 I CB -0.528 37.446 38.000 -0.044 0.000 1.057 105 I HN 0.395 nan 8.210 nan 0.000 0.413 106 G N -0.279 108.477 108.800 -0.073 0.000 2.418 106 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.217 106 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.217 106 G C 1.635 176.503 174.900 -0.053 0.000 1.158 106 G CA 0.746 45.818 45.100 -0.046 0.000 0.771 106 G HN 0.392 nan 8.290 nan 0.000 0.545 107 Y N 1.829 122.028 120.300 -0.168 0.000 2.220 107 Y HA 0.193 4.741 4.550 -0.003 0.000 0.291 107 Y C 2.883 178.715 175.900 -0.112 0.000 1.129 107 Y CA 1.079 59.110 58.100 -0.115 0.000 1.161 107 Y CB -0.335 38.078 38.460 -0.077 0.000 0.997 107 Y HN 0.236 nan 8.280 nan 0.000 0.522 108 A N 0.007 122.729 122.820 -0.162 0.000 1.940 108 A HA -0.283 4.035 4.320 -0.003 0.000 0.219 108 A C 1.912 179.276 177.584 -0.366 0.000 1.176 108 A CA 2.202 54.109 52.037 -0.217 0.000 0.631 108 A CB -1.209 17.747 19.000 -0.074 0.000 0.814 108 A HN 0.637 nan 8.150 nan 0.000 0.446 109 D N -0.208 120.026 120.400 -0.277 0.000 2.123 109 D HA -0.153 4.485 4.640 -0.003 0.000 0.196 109 D C 2.194 178.218 176.300 -0.461 0.000 0.992 109 D CA 1.937 55.772 54.000 -0.275 0.000 0.833 109 D CB 0.024 40.780 40.800 -0.073 0.000 0.954 109 D HN 0.525 nan 8.370 nan 0.000 0.455 110 S N -0.653 114.780 115.700 -0.445 0.000 2.489 110 S HA -0.073 4.395 4.470 -0.003 0.000 0.228 110 S C 1.814 176.079 174.600 -0.559 0.000 0.995 110 S CA 0.684 58.614 58.200 -0.451 0.000 0.934 110 S CB 0.026 63.056 63.200 -0.284 0.000 0.771 110 S HN 0.274 nan 8.310 nan 0.000 0.522 111 V N -2.226 117.314 119.914 -0.623 0.000 3.444 111 V HA 0.438 4.556 4.120 -0.003 0.000 0.308 111 V C 0.336 176.255 176.094 -0.292 0.000 1.371 111 V CA -0.100 61.964 62.300 -0.394 0.000 1.141 111 V CB -1.954 29.647 31.823 -0.370 0.000 1.037 111 V HN 0.530 nan 8.190 nan 0.000 0.433 112 H N -0.985 117.761 119.070 -0.539 0.000 3.109 112 H HA -0.158 4.396 4.556 -0.003 0.000 0.245 112 H C 0.514 175.335 175.328 -0.845 0.000 1.187 112 H CA 1.106 56.619 56.048 -0.892 0.000 1.136 112 H CB -1.760 27.802 29.762 -0.334 0.000 1.243 112 H HN 0.623 nan 8.280 nan 0.000 0.328 113 D N 0.284 120.387 120.400 -0.496 0.000 2.688 113 D HA 0.028 4.666 4.640 -0.003 0.000 0.228 113 D C 0.646 176.831 176.300 -0.193 0.000 1.116 113 D CA -0.023 53.839 54.000 -0.231 0.000 1.023 113 D CB -0.410 40.333 40.800 -0.095 0.000 1.100 113 D HN 0.390 nan 8.370 nan 0.000 0.487 114 Y N 0.442 120.765 120.300 0.038 0.000 2.293 114 Y HA -0.149 4.399 4.550 -0.003 0.000 0.291 114 Y C 2.350 178.266 175.900 0.027 0.000 1.137 114 Y CA 0.755 58.869 58.100 0.023 0.000 1.202 114 Y CB -0.560 37.918 38.460 0.030 0.000 0.990 114 Y HN 0.290 nan 8.280 nan 0.000 0.537 115 V N -1.676 118.341 119.914 0.171 0.000 2.488 115 V HA -0.170 3.948 4.120 -0.003 0.000 0.246 115 V C 2.046 178.193 176.094 0.089 0.000 1.046 115 V CA 2.170 64.539 62.300 0.116 0.000 1.053 115 V CB -0.621 31.260 31.823 0.097 0.000 0.679 115 V HN 0.324 nan 8.190 nan 0.000 0.458 116 S N 0.357 116.113 115.700 0.094 0.000 2.374 116 S HA -0.249 4.219 4.470 -0.003 0.000 0.227 116 S C 2.021 176.662 174.600 0.069 0.000 1.037 116 S CA 2.249 60.504 58.200 0.091 0.000 1.024 116 S CB -0.578 62.683 63.200 0.102 0.000 0.861 116 S HN 0.762 nan 8.310 nan 0.000 0.456 117 R N 1.136 121.670 120.500 0.057 0.000 2.081 117 R HA -0.157 4.181 4.340 -0.003 0.000 0.235 117 R C 1.982 178.310 176.300 0.046 0.000 1.131 117 R CA 1.973 58.102 56.100 0.047 0.000 0.960 117 R CB -0.439 29.901 30.300 0.067 0.000 0.856 117 R HN 0.366 nan 8.270 nan 0.000 0.436 118 D N -0.103 120.332 120.400 0.058 0.000 2.117 118 D HA -0.219 4.419 4.640 -0.003 0.000 0.198 118 D C 2.073 178.376 176.300 0.004 0.000 0.982 118 D CA 1.586 55.607 54.000 0.034 0.000 0.828 118 D CB -0.045 40.781 40.800 0.043 0.000 0.967 118 D HN 0.291 nan 8.370 nan 0.000 0.464 119 M N -0.454 119.146 119.600 0.001 0.000 2.108 119 M HA -0.198 4.280 4.480 -0.003 0.000 0.261 119 M C 1.870 178.131 176.300 -0.064 0.000 1.066 119 M CA 1.425 56.700 55.300 -0.041 0.000 1.107 119 M CB -0.135 32.439 32.600 -0.044 0.000 1.356 119 M HN 0.124 nan 8.290 nan 0.000 0.406 120 M N -0.048 119.545 119.600 -0.013 0.000 2.175 120 M HA -0.142 4.336 4.480 -0.003 0.000 0.264 120 M C 2.024 178.307 176.300 -0.029 0.000 1.063 120 M CA 1.393 56.693 55.300 -0.000 0.000 1.119 120 M CB -0.415 32.219 32.600 0.056 0.000 1.377 120 M HN 0.340 nan 8.290 nan 0.000 0.415 121 I N 0.047 120.604 120.570 -0.020 0.000 2.315 121 I HA -0.258 3.910 4.170 -0.003 0.000 0.248 121 I C 2.240 178.333 176.117 -0.040 0.000 1.117 121 I CA 1.309 62.595 61.300 -0.023 0.000 1.404 121 I CB -0.297 37.698 38.000 -0.008 0.000 1.071 121 I HN 0.318 nan 8.210 nan 0.000 0.419 122 E N 0.846 121.016 120.200 -0.049 0.000 2.085 122 E HA -0.228 4.120 4.350 -0.003 0.000 0.194 122 E C 2.271 178.809 176.600 -0.103 0.000 0.994 122 E CA 1.357 57.722 56.400 -0.059 0.000 0.801 122 E CB -0.035 29.633 29.700 -0.053 0.000 0.743 122 E HN 0.464 nan 8.360 nan 0.000 0.453 123 I N 0.472 120.930 120.570 -0.186 0.000 2.252 123 I HA -0.239 3.929 4.170 -0.003 0.000 0.245 123 I C 2.353 178.326 176.117 -0.239 0.000 1.102 123 I CA 0.354 61.424 61.300 -0.383 0.000 1.385 123 I CB -0.094 37.588 38.000 -0.530 0.000 1.064 123 I HN 0.176 nan 8.210 nan 0.000 0.414 124 L N 1.103 122.254 121.223 -0.121 0.000 2.042 124 L HA -0.219 4.119 4.340 -0.003 0.000 0.210 124 L C 2.596 179.434 176.870 -0.054 0.000 1.076 124 L CA 1.810 56.613 54.840 -0.061 0.000 0.749 124 L CB -0.720 41.321 42.059 -0.030 0.000 0.893 124 L HN 0.110 nan 8.230 nan 0.000 0.432 125 R N -0.641 119.828 120.500 -0.052 0.000 2.091 125 R HA -0.179 4.159 4.340 -0.003 0.000 0.238 125 R C 1.863 178.133 176.300 -0.051 0.000 1.136 125 R CA 1.885 57.964 56.100 -0.035 0.000 0.959 125 R CB -0.294 29.992 30.300 -0.024 0.000 0.856 125 R HN 0.428 nan 8.270 nan 0.000 0.437 126 D N 0.362 120.719 120.400 -0.073 0.000 2.144 126 D HA -0.149 4.489 4.640 -0.003 0.000 0.199 126 D C 1.796 177.900 176.300 -0.327 0.000 0.984 126 D CA 1.008 54.931 54.000 -0.128 0.000 0.834 126 D CB -0.117 40.706 40.800 0.039 0.000 0.955 126 D HN 0.295 nan 8.370 nan 0.000 0.465 127 E N 0.714 120.800 120.200 -0.191 0.000 2.072 127 E HA -0.156 4.192 4.350 -0.003 0.000 0.191 127 E C 2.021 178.609 176.600 -0.021 0.000 0.985 127 E CA 0.542 56.871 56.400 -0.118 0.000 0.801 127 E CB -0.249 29.464 29.700 0.023 0.000 0.750 127 E HN 0.421 nan 8.360 nan 0.000 0.452 128 E N 0.255 120.448 120.200 -0.012 0.000 2.110 128 E HA -0.119 4.229 4.350 -0.003 0.000 0.193 128 E C 2.059 178.696 176.600 0.061 0.000 0.988 128 E CA 1.184 57.604 56.400 0.034 0.000 0.804 128 E CB -0.296 29.415 29.700 0.019 0.000 0.745 128 E HN 0.307 nan 8.360 nan 0.000 0.458 129 G N -0.758 108.056 108.800 0.024 0.000 2.418 129 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.217 129 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.217 129 G C 1.057 176.097 174.900 0.233 0.000 1.158 129 G CA 1.163 46.317 45.100 0.090 0.000 0.771 129 G HN 0.393 nan 8.290 nan 0.000 0.545 130 H N 0.004 119.178 119.070 0.174 0.000 2.353 130 H HA 0.033 4.587 4.556 -0.003 0.000 0.300 130 H C 2.647 178.145 175.328 0.284 0.000 1.090 130 H CA 0.709 56.898 56.048 0.236 0.000 1.327 130 H CB 0.046 29.952 29.762 0.240 0.000 1.383 130 H HN 0.292 nan 8.280 nan 0.000 0.508 131 I N 0.765 121.532 120.570 0.329 0.000 2.163 131 I HA -0.297 3.871 4.170 -0.003 0.000 0.243 131 I C 2.436 178.668 176.117 0.192 0.000 1.085 131 I CA 1.446 62.883 61.300 0.228 0.000 1.347 131 I CB -0.194 37.898 38.000 0.153 0.000 1.044 131 I HN 0.280 nan 8.210 nan 0.000 0.408 132 D N 0.708 121.218 120.400 0.184 0.000 2.104 132 D HA -0.277 4.362 4.640 -0.003 0.000 0.194 132 D C 2.047 178.450 176.300 0.171 0.000 0.994 132 D CA 1.461 55.550 54.000 0.149 0.000 0.830 132 D CB -0.219 40.664 40.800 0.139 0.000 0.959 132 D HN 0.298 nan 8.370 nan 0.000 0.452 133 F N 0.624 120.645 119.950 0.118 0.000 2.069 133 F HA -0.178 4.347 4.527 -0.002 0.000 0.298 133 F C 1.999 177.865 175.800 0.110 0.000 1.113 133 F CA 1.072 59.138 58.000 0.111 0.000 1.214 133 F CB -0.422 38.653 39.000 0.124 0.000 0.978 133 F HN -0.037 nan 8.300 nan 0.000 0.474 134 L N 0.883 122.102 121.223 -0.008 0.000 2.012 134 L HA -0.205 4.133 4.340 -0.003 0.000 0.210 134 L C 2.424 179.211 176.870 -0.138 0.000 1.073 134 L CA 1.821 56.593 54.840 -0.114 0.000 0.748 134 L CB -1.728 40.416 42.059 0.142 0.000 0.891 134 L HN 0.291 nan 8.230 nan 0.000 0.431 135 E N -0.989 119.187 120.200 -0.040 0.000 2.085 135 E HA -0.209 4.139 4.350 -0.003 0.000 0.194 135 E C 1.987 178.536 176.600 -0.085 0.000 0.994 135 E CA 1.890 58.265 56.400 -0.040 0.000 0.801 135 E CB -0.123 29.580 29.700 0.005 0.000 0.743 135 E HN 0.501 nan 8.360 nan 0.000 0.453 136 T N 1.324 115.818 114.554 -0.100 0.000 2.674 136 T HA -0.153 4.195 4.350 -0.003 0.000 0.265 136 T C 1.612 176.221 174.700 -0.152 0.000 1.039 136 T CA 1.128 63.169 62.100 -0.098 0.000 1.150 136 T CB -0.184 68.649 68.868 -0.059 0.000 0.864 136 T HN 0.100 nan 8.240 nan 0.000 0.427 137 E N 1.277 121.304 120.200 -0.288 0.000 2.058 137 E HA -0.069 4.279 4.350 -0.003 0.000 0.194 137 E C 2.357 178.781 176.600 -0.293 0.000 0.997 137 E CA 0.894 57.135 56.400 -0.265 0.000 0.801 137 E CB -0.657 28.794 29.700 -0.415 0.000 0.746 137 E HN 0.458 nan 8.360 nan 0.000 0.450 138 L N 1.173 122.248 121.223 -0.247 0.000 2.042 138 L HA -0.216 4.122 4.340 -0.003 0.000 0.210 138 L C 2.051 178.811 176.870 -0.184 0.000 1.076 138 L CA 1.236 55.945 54.840 -0.219 0.000 0.749 138 L CB -0.378 41.602 42.059 -0.131 0.000 0.893 138 L HN 0.010 nan 8.230 nan 0.000 0.432 139 D N -0.048 120.274 120.400 -0.130 0.000 2.144 139 D HA -0.128 4.510 4.640 -0.003 0.000 0.200 139 D C 2.405 178.649 176.300 -0.092 0.000 0.978 139 D CA 1.008 54.953 54.000 -0.092 0.000 0.833 139 D CB -0.140 40.627 40.800 -0.056 0.000 0.961 139 D HN 0.254 nan 8.370 nan 0.000 0.470 140 L N 0.508 121.675 121.223 -0.094 0.000 2.046 140 L HA -0.144 4.194 4.340 -0.003 0.000 0.208 140 L C 2.478 179.296 176.870 -0.085 0.000 1.077 140 L CA 0.697 55.517 54.840 -0.033 0.000 0.747 140 L CB -0.306 41.803 42.059 0.084 0.000 0.896 140 L HN 0.033 nan 8.230 nan 0.000 0.432 141 I N -0.489 119.888 120.570 -0.321 0.000 2.194 141 I HA -0.372 3.796 4.170 -0.003 0.000 0.246 141 I C 2.719 178.742 176.117 -0.157 0.000 1.093 141 I CA 1.598 62.665 61.300 -0.387 0.000 1.355 141 I CB -0.285 37.375 38.000 -0.566 0.000 1.046 141 I HN 0.428 nan 8.210 nan 0.000 0.413 142 Q N 1.128 120.852 119.800 -0.127 0.000 2.096 142 Q HA -0.174 4.164 4.340 -0.003 0.000 0.197 142 Q C 2.168 178.143 176.000 -0.042 0.000 0.964 142 Q CA 1.178 56.936 55.803 -0.074 0.000 0.838 142 Q CB 0.169 28.868 28.738 -0.066 0.000 0.906 142 Q HN 0.423 nan 8.270 nan 0.000 0.444 143 K N 0.279 120.658 120.400 -0.035 0.000 2.057 143 K HA -0.106 4.212 4.320 -0.003 0.000 0.206 143 K C 2.079 178.678 176.600 -0.000 0.000 1.050 143 K CA 1.654 57.933 56.287 -0.014 0.000 0.935 143 K CB -0.058 32.437 32.500 -0.008 0.000 0.715 143 K HN 0.436 nan 8.250 nan 0.000 0.439 144 M N -1.403 118.205 119.600 0.013 0.000 2.382 144 M HA 0.253 4.731 4.480 -0.003 0.000 0.247 144 M C 0.273 176.592 176.300 0.031 0.000 1.104 144 M CA 0.435 55.754 55.300 0.031 0.000 1.030 144 M CB 0.865 33.500 32.600 0.058 0.000 1.424 144 M HN 0.054 nan 8.290 nan 0.000 0.486 145 G N 1.904 110.714 108.800 0.016 0.000 2.705 145 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.686 145 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.686 145 G C -0.360 174.563 174.900 0.039 0.000 1.285 145 G CA -0.267 44.839 45.100 0.011 0.000 0.800 145 G HN 0.372 nan 8.290 nan 0.000 0.611 146 L N 0.689 121.922 121.223 0.017 0.000 2.046 146 L HA -0.018 4.320 4.340 -0.003 0.000 0.208 146 L C 2.842 179.761 176.870 0.080 0.000 1.077 146 L CA 3.086 57.952 54.840 0.043 0.000 0.747 146 L CB -0.766 41.292 42.059 -0.001 0.000 0.896 146 L HN 0.800 nan 8.230 nan 0.000 0.432 147 Q N -0.471 119.351 119.800 0.037 0.000 2.030 147 Q HA -0.247 4.091 4.340 -0.003 0.000 0.204 147 Q C 2.107 178.126 176.000 0.031 0.000 0.986 147 Q CA 2.228 58.045 55.803 0.024 0.000 0.843 147 Q CB -0.394 28.347 28.738 0.005 0.000 0.904 147 Q HN 0.693 nan 8.270 nan 0.000 0.420 148 N N -0.529 118.195 118.700 0.040 0.000 2.166 148 N HA -0.190 4.549 4.740 -0.003 0.000 0.186 148 N C 1.687 177.223 175.510 0.043 0.000 1.019 148 N CA 0.748 53.817 53.050 0.032 0.000 0.856 148 N CB -0.114 38.393 38.487 0.034 0.000 0.993 148 N HN 0.221 nan 8.380 nan 0.000 0.426 149 Y N 1.494 121.775 120.300 -0.033 0.000 2.181 149 Y HA -0.164 4.384 4.550 -0.004 0.000 0.288 149 Y C 1.974 177.849 175.900 -0.041 0.000 1.146 149 Y CA 1.129 59.205 58.100 -0.039 0.000 1.164 149 Y CB -0.241 38.191 38.460 -0.046 0.000 0.982 149 Y HN -0.029 nan 8.280 nan 0.000 0.515 150 L N 0.880 122.117 121.223 0.024 0.000 2.017 150 L HA -0.254 4.084 4.340 -0.003 0.000 0.208 150 L C 2.630 179.435 176.870 -0.108 0.000 1.073 150 L CA 2.103 56.914 54.840 -0.049 0.000 0.745 150 L CB -1.618 40.451 42.059 0.017 0.000 0.894 150 L HN 0.421 nan 8.230 nan 0.000 0.432 151 Q N -0.628 119.129 119.800 -0.073 0.000 2.181 151 Q HA -0.202 4.136 4.340 -0.003 0.000 0.205 151 Q C 1.900 177.837 176.000 -0.105 0.000 0.980 151 Q CA 1.779 57.541 55.803 -0.068 0.000 0.862 151 Q CB -0.008 28.705 28.738 -0.042 0.000 0.905 151 Q HN 0.494 nan 8.270 nan 0.000 0.429 152 A N 0.052 122.773 122.820 -0.164 0.000 2.209 152 A HA -0.083 4.235 4.320 -0.003 0.000 0.212 152 A C 1.537 178.984 177.584 -0.228 0.000 1.158 152 A CA 0.615 52.541 52.037 -0.187 0.000 0.742 152 A CB 0.040 18.912 19.000 -0.213 0.000 0.790 152 A HN 0.376 nan 8.150 nan 0.000 0.472 153 Q N -0.773 118.872 119.800 -0.258 0.000 2.356 153 Q HA 0.261 4.599 4.340 -0.003 0.000 0.205 153 Q C 1.600 177.535 176.000 -0.108 0.000 0.901 153 Q CA 0.185 55.856 55.803 -0.219 0.000 0.938 153 Q CB -0.168 28.405 28.738 -0.274 0.000 1.081 153 Q HN 0.742 nan 8.270 nan 0.000 0.517 154 I N 1.281 121.803 120.570 -0.080 0.000 2.252 154 I HA -0.208 3.960 4.170 -0.003 0.000 0.245 154 I C 0.764 176.862 176.117 -0.032 0.000 1.102 154 I CA 1.027 62.305 61.300 -0.037 0.000 1.385 154 I CB 0.181 38.163 38.000 -0.030 0.000 1.064 154 I HN 0.127 nan 8.210 nan 0.000 0.414 155 R N 1.946 122.420 120.500 -0.043 0.000 2.532 155 R HA 0.379 4.717 4.340 -0.003 0.000 0.295 155 R C -0.473 175.801 176.300 -0.042 0.000 0.968 155 R CA -0.724 55.354 56.100 -0.036 0.000 0.916 155 R CB 0.770 31.051 30.300 -0.032 0.000 1.124 155 R HN 0.080 nan 8.270 nan 0.000 0.463 156 E N 1.866 122.043 120.200 -0.038 0.000 2.404 156 E HA -0.009 4.339 4.350 -0.003 0.000 0.261 156 E C -0.796 175.780 176.600 -0.040 0.000 1.074 156 E CA -0.414 55.961 56.400 -0.041 0.000 0.917 156 E CB 0.838 30.512 29.700 -0.042 0.000 0.965 156 E HN 0.590 nan 8.360 nan 0.000 0.433 157 E N 1.257 121.432 120.200 -0.042 0.000 2.194 157 E HA 0.205 4.553 4.350 -0.003 0.000 0.284 157 E C 0.105 176.682 176.600 -0.038 0.000 1.035 157 E CA -0.417 55.960 56.400 -0.037 0.000 0.836 157 E CB 0.913 30.593 29.700 -0.032 0.000 1.070 157 E HN 0.608 nan 8.360 nan 0.000 0.401 158 G N 0.000 108.781 108.800 -0.032 0.000 5.446 158 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 158 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 158 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925