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 3e1l_1_L 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 0.000 176.089 176.300 -0.351 0.000 1.140 1 M CA 0.000 55.065 55.300 -0.391 0.000 0.988 1 M CB 0.000 32.317 32.600 -0.471 0.000 1.302 2 K N 2.635 122.923 120.400 -0.187 0.000 2.395 2 K HA 0.298 4.615 4.320 -0.005 0.000 0.283 2 K C 0.354 176.885 176.600 -0.115 0.000 1.068 2 K CA 0.364 56.572 56.287 -0.132 0.000 1.039 2 K CB 0.620 33.074 32.500 -0.077 0.000 0.924 2 K HN 0.793 nan 8.250 nan 0.000 0.468 3 G N 2.631 111.366 108.800 -0.108 0.000 2.547 3 G HA2 -0.006 3.951 3.960 -0.005 0.000 0.291 3 G HA3 -0.006 3.951 3.960 -0.005 0.000 0.291 3 G C -0.736 174.158 174.900 -0.011 0.000 1.211 3 G CA -0.551 44.516 45.100 -0.056 0.000 0.950 3 G HN 0.718 nan 8.290 nan 0.000 0.504 4 D N -1.047 119.368 120.400 0.024 0.000 2.417 4 D HA 0.198 4.835 4.640 -0.005 0.000 0.250 4 D C 1.681 178.027 176.300 0.076 0.000 1.166 4 D CA 0.155 54.192 54.000 0.063 0.000 0.881 4 D CB 0.751 41.612 40.800 0.102 0.000 1.164 4 D HN 0.159 nan 8.370 nan 0.000 0.467 5 T N 3.183 117.767 114.554 0.050 0.000 2.699 5 T HA -0.242 4.105 4.350 -0.005 0.000 0.268 5 T C 1.673 176.381 174.700 0.014 0.000 1.036 5 T CA 1.544 63.657 62.100 0.020 0.000 1.147 5 T CB -0.170 68.697 68.868 -0.001 0.000 0.862 5 T HN 0.457 nan 8.240 nan 0.000 0.446 6 K N 0.672 121.093 120.400 0.036 0.000 2.097 6 K HA -0.025 4.292 4.320 -0.005 0.000 0.205 6 K C 2.109 178.758 176.600 0.082 0.000 1.050 6 K CA 0.755 57.006 56.287 -0.060 0.000 0.938 6 K CB -0.395 31.996 32.500 -0.182 0.000 0.718 6 K HN 0.120 nan 8.250 nan 0.000 0.442 7 V N 1.362 121.460 119.914 0.308 0.000 2.287 7 V HA -0.278 3.839 4.120 -0.005 0.000 0.248 7 V C 2.194 178.406 176.094 0.197 0.000 1.053 7 V CA 1.974 64.478 62.300 0.341 0.000 1.027 7 V CB -0.389 31.584 31.823 0.250 0.000 0.646 7 V HN 0.332 nan 8.190 nan 0.000 0.447 8 I N 0.563 121.197 120.570 0.108 0.000 2.163 8 I HA -0.270 3.897 4.170 -0.005 0.000 0.243 8 I C 2.369 178.494 176.117 0.014 0.000 1.085 8 I CA 1.679 63.013 61.300 0.057 0.000 1.347 8 I CB -0.583 37.433 38.000 0.026 0.000 1.044 8 I HN 0.376 nan 8.210 nan 0.000 0.408 9 N N 0.159 118.832 118.700 -0.046 0.000 2.120 9 N HA -0.211 4.526 4.740 -0.005 0.000 0.188 9 N C 1.815 177.243 175.510 -0.137 0.000 1.024 9 N CA 1.492 54.463 53.050 -0.132 0.000 0.852 9 N CB -0.594 37.755 38.487 -0.230 0.000 1.003 9 N HN 0.343 nan 8.380 nan 0.000 0.424 10 Y N 0.921 121.178 120.300 -0.071 0.000 2.145 10 Y HA -0.079 4.468 4.550 -0.005 0.000 0.286 10 Y C 2.120 177.947 175.900 -0.122 0.000 1.145 10 Y CA 0.643 58.696 58.100 -0.079 0.000 1.148 10 Y CB -0.581 37.863 38.460 -0.028 0.000 0.981 10 Y HN -0.040 nan 8.280 nan 0.000 0.507 11 L N 0.265 121.536 121.223 0.081 0.000 2.042 11 L HA -0.255 4.082 4.340 -0.005 0.000 0.210 11 L C 2.067 178.829 176.870 -0.181 0.000 1.076 11 L CA 1.594 56.398 54.840 -0.060 0.000 0.749 11 L CB -1.293 40.822 42.059 0.094 0.000 0.893 11 L HN 0.262 nan 8.230 nan 0.000 0.432 12 N N -0.413 118.236 118.700 -0.085 0.000 2.166 12 N HA -0.208 4.529 4.740 -0.005 0.000 0.186 12 N C 1.894 177.330 175.510 -0.124 0.000 1.019 12 N CA 1.012 54.007 53.050 -0.092 0.000 0.856 12 N CB -0.022 38.429 38.487 -0.060 0.000 0.993 12 N HN 0.396 nan 8.380 nan 0.000 0.426 13 K N 0.929 121.259 120.400 -0.116 0.000 2.057 13 K HA -0.016 4.301 4.320 -0.005 0.000 0.206 13 K C 2.076 178.592 176.600 -0.139 0.000 1.050 13 K CA 0.677 56.905 56.287 -0.099 0.000 0.935 13 K CB -0.028 32.436 32.500 -0.060 0.000 0.715 13 K HN 0.067 nan 8.250 nan 0.000 0.439 14 L N 0.922 121.997 121.223 -0.247 0.000 2.046 14 L HA -0.190 4.147 4.340 -0.005 0.000 0.208 14 L C 2.504 179.118 176.870 -0.428 0.000 1.077 14 L CA 0.513 55.115 54.840 -0.396 0.000 0.747 14 L CB -0.615 41.017 42.059 -0.712 0.000 0.896 14 L HN 0.247 nan 8.230 nan 0.000 0.432 15 L N 0.737 121.658 121.223 -0.502 0.000 2.013 15 L HA -0.154 4.183 4.340 -0.005 0.000 0.212 15 L C 2.383 179.210 176.870 -0.073 0.000 1.073 15 L CA 2.291 57.029 54.840 -0.170 0.000 0.753 15 L CB -1.311 40.699 42.059 -0.081 0.000 0.890 15 L HN 0.180 nan 8.230 nan 0.000 0.432 16 G N -0.691 108.054 108.800 -0.091 0.000 2.476 16 G HA2 -0.366 3.591 3.960 -0.005 0.000 0.218 16 G HA3 -0.366 3.591 3.960 -0.005 0.000 0.218 16 G C 1.446 176.317 174.900 -0.049 0.000 1.164 16 G CA 1.003 46.067 45.100 -0.061 0.000 0.768 16 G HN 0.510 nan 8.290 nan 0.000 0.560 17 N N 0.871 119.542 118.700 -0.049 0.000 2.120 17 N HA -0.074 4.663 4.740 -0.005 0.000 0.188 17 N C 2.137 177.638 175.510 -0.015 0.000 1.024 17 N CA 1.185 54.221 53.050 -0.023 0.000 0.852 17 N CB -0.297 38.188 38.487 -0.002 0.000 1.003 17 N HN 0.311 nan 8.380 nan 0.000 0.424 18 E N 0.959 121.171 120.200 0.021 0.000 2.077 18 E HA -0.069 4.278 4.350 -0.005 0.000 0.193 18 E C 2.278 178.863 176.600 -0.025 0.000 0.989 18 E CA 0.393 56.824 56.400 0.052 0.000 0.800 18 E CB -0.372 29.432 29.700 0.173 0.000 0.746 18 E HN 0.404 nan 8.360 nan 0.000 0.452 19 L N 0.425 121.630 121.223 -0.029 0.000 2.046 19 L HA -0.162 4.175 4.340 -0.005 0.000 0.208 19 L C 2.558 179.375 176.870 -0.089 0.000 1.077 19 L CA 0.752 55.560 54.840 -0.053 0.000 0.747 19 L CB -0.542 41.492 42.059 -0.042 0.000 0.896 19 L HN -0.012 nan 8.230 nan 0.000 0.432 20 V N 0.101 119.960 119.914 -0.093 0.000 2.307 20 V HA -0.276 3.842 4.120 -0.005 0.000 0.245 20 V C 2.776 178.739 176.094 -0.219 0.000 1.045 20 V CA 1.846 64.075 62.300 -0.118 0.000 1.024 20 V CB -0.860 30.914 31.823 -0.083 0.000 0.651 20 V HN 0.474 nan 8.190 nan 0.000 0.449 21 A N -0.183 122.459 122.820 -0.296 0.000 1.908 21 A HA -0.200 4.117 4.320 -0.005 0.000 0.218 21 A C 2.184 179.366 177.584 -0.671 0.000 1.181 21 A CA 1.981 53.594 52.037 -0.706 0.000 0.627 21 A CB -0.597 18.029 19.000 -0.623 0.000 0.818 21 A HN 0.503 nan 8.150 nan 0.000 0.445 22 I N 0.052 120.445 120.570 -0.294 0.000 2.118 22 I HA -0.365 3.802 4.170 -0.005 0.000 0.241 22 I C 2.390 178.461 176.117 -0.078 0.000 1.070 22 I CA 1.991 63.206 61.300 -0.142 0.000 1.327 22 I CB -0.551 37.389 38.000 -0.100 0.000 1.034 22 I HN 0.476 nan 8.210 nan 0.000 0.405 23 N N -0.167 118.469 118.700 -0.107 0.000 2.142 23 N HA -0.258 4.479 4.740 -0.005 0.000 0.186 23 N C 1.897 177.377 175.510 -0.051 0.000 1.023 23 N CA 1.014 54.031 53.050 -0.055 0.000 0.852 23 N CB -0.119 38.321 38.487 -0.078 0.000 0.998 23 N HN 0.426 nan 8.380 nan 0.000 0.424 24 Q N 0.160 119.864 119.800 -0.161 0.000 2.079 24 Q HA -0.166 4.171 4.340 -0.005 0.000 0.200 24 Q C 1.321 177.264 176.000 -0.095 0.000 0.974 24 Q CA 1.343 57.011 55.803 -0.226 0.000 0.840 24 Q CB 0.021 28.619 28.738 -0.233 0.000 0.898 24 Q HN 0.407 nan 8.270 nan 0.000 0.430 25 Y N -0.748 119.538 120.300 -0.024 0.000 2.314 25 Y HA -0.112 4.435 4.550 -0.005 0.000 0.293 25 Y C 1.884 177.817 175.900 0.055 0.000 1.129 25 Y CA 0.294 58.432 58.100 0.063 0.000 1.201 25 Y CB -0.848 37.667 38.460 0.091 0.000 0.999 25 Y HN 0.198 nan 8.280 nan 0.000 0.541 26 F N -0.259 119.748 119.950 0.095 0.000 2.113 26 F HA -0.177 4.347 4.527 -0.004 0.000 0.297 26 F C 2.379 178.198 175.800 0.031 0.000 1.103 26 F CA 1.152 59.192 58.000 0.068 0.000 1.248 26 F CB -0.415 38.597 39.000 0.021 0.000 0.999 26 F HN -0.041 nan 8.300 nan 0.000 0.475 27 L N -0.608 120.701 121.223 0.143 0.000 2.017 27 L HA -0.293 4.044 4.340 -0.005 0.000 0.208 27 L C 2.428 179.249 176.870 -0.083 0.000 1.073 27 L CA 1.902 56.752 54.840 0.017 0.000 0.745 27 L CB -0.743 41.299 42.059 -0.029 0.000 0.894 27 L HN 0.261 nan 8.230 nan 0.000 0.432 28 H N -0.995 117.984 119.070 -0.152 0.000 2.352 28 H HA -0.192 4.362 4.556 -0.004 0.000 0.299 28 H C 2.270 177.222 175.328 -0.626 0.000 1.097 28 H CA 0.919 56.717 56.048 -0.416 0.000 1.311 28 H CB 0.086 29.711 29.762 -0.227 0.000 1.377 28 H HN 0.529 nan 8.280 nan 0.000 0.504 29 A N 1.366 124.105 122.820 -0.135 0.000 1.883 29 A HA -0.193 4.124 4.320 -0.005 0.000 0.217 29 A C 2.248 179.744 177.584 -0.147 0.000 1.186 29 A CA 1.491 53.495 52.037 -0.054 0.000 0.624 29 A CB -0.223 18.724 19.000 -0.089 0.000 0.822 29 A HN 0.294 nan 8.150 nan 0.000 0.444 30 R N -1.072 119.279 120.500 -0.249 0.000 2.236 30 R HA 0.118 4.455 4.340 -0.005 0.000 0.208 30 R C 2.017 178.160 176.300 -0.262 0.000 1.036 30 R CA 0.907 56.878 56.100 -0.214 0.000 1.001 30 R CB -0.511 29.685 30.300 -0.173 0.000 0.896 30 R HN 0.618 nan 8.270 nan 0.000 0.464 31 M N -0.254 119.107 119.600 -0.399 0.000 2.077 31 M HA -0.080 4.397 4.480 -0.005 0.000 0.261 31 M C 1.916 177.804 176.300 -0.687 0.000 1.070 31 M CA 1.880 56.758 55.300 -0.703 0.000 1.125 31 M CB -0.411 31.700 32.600 -0.815 0.000 1.339 31 M HN 0.016 nan 8.290 nan 0.000 0.409 32 F N 0.376 120.166 119.950 -0.266 0.000 2.120 32 F HA -0.304 4.219 4.527 -0.005 0.000 0.300 32 F C 2.627 178.427 175.800 -0.001 0.000 1.095 32 F CA 1.102 59.104 58.000 0.003 0.000 1.249 32 F CB -0.426 38.627 39.000 0.088 0.000 0.995 32 F HN 0.147 nan 8.300 nan 0.000 0.480 33 K N 0.879 121.340 120.400 0.102 0.000 2.026 33 K HA -0.245 4.073 4.320 -0.005 0.000 0.208 33 K C 2.069 178.678 176.600 0.016 0.000 1.048 33 K CA 1.534 57.844 56.287 0.039 0.000 0.929 33 K CB -0.399 32.080 32.500 -0.036 0.000 0.713 33 K HN 0.174 nan 8.250 nan 0.000 0.439 34 N N -0.070 118.578 118.700 -0.086 0.000 2.094 34 N HA -0.192 4.545 4.740 -0.005 0.000 0.191 34 N C 1.146 176.696 175.510 0.066 0.000 1.023 34 N CA 1.247 54.247 53.050 -0.084 0.000 0.857 34 N CB -0.076 38.274 38.487 -0.229 0.000 1.013 34 N HN 0.356 nan 8.380 nan 0.000 0.426 35 W N 0.415 121.766 121.300 0.084 0.000 2.961 35 W HA 0.223 4.882 4.660 -0.001 0.000 0.240 35 W C 1.509 178.067 176.519 0.064 0.000 1.305 35 W CA 0.922 58.318 57.345 0.084 0.000 1.465 35 W CB -1.140 28.395 29.460 0.125 0.000 1.135 35 W HN 0.323 nan 8.180 nan 0.000 0.688 36 G N 0.508 109.454 108.800 0.242 0.000 2.148 36 G HA2 -0.303 3.654 3.960 -0.005 0.000 0.254 36 G HA3 -0.303 3.654 3.960 -0.005 0.000 0.254 36 G C 0.169 175.144 174.900 0.125 0.000 0.981 36 G CA -0.099 45.088 45.100 0.145 0.000 0.670 36 G HN 0.223 nan 8.290 nan 0.000 0.528 37 L N 0.125 121.457 121.223 0.181 0.000 2.466 37 L HA 0.356 4.694 4.340 -0.005 0.000 0.248 37 L C 1.869 178.778 176.870 0.065 0.000 1.240 37 L CA -0.470 54.433 54.840 0.106 0.000 1.180 37 L CB 0.474 42.612 42.059 0.132 0.000 1.413 37 L HN 0.027 nan 8.230 nan 0.000 0.406 38 K N 0.808 121.229 120.400 0.034 0.000 2.044 38 K HA -0.179 4.138 4.320 -0.005 0.000 0.210 38 K C 2.319 178.923 176.600 0.006 0.000 1.049 38 K CA 1.354 57.652 56.287 0.018 0.000 0.927 38 K CB -0.061 32.439 32.500 0.000 0.000 0.713 38 K HN 0.295 nan 8.250 nan 0.000 0.443 39 R N 0.186 120.676 120.500 -0.016 0.000 2.081 39 R HA -0.102 4.235 4.340 -0.005 0.000 0.235 39 R C 1.871 178.177 176.300 0.009 0.000 1.131 39 R CA 1.193 57.285 56.100 -0.013 0.000 0.960 39 R CB -0.362 29.915 30.300 -0.037 0.000 0.856 39 R HN 0.151 nan 8.270 nan 0.000 0.436 40 L N 1.244 122.448 121.223 -0.032 0.000 2.109 40 L HA -0.108 4.229 4.340 -0.005 0.000 0.207 40 L C 2.118 179.073 176.870 0.143 0.000 1.086 40 L CA 1.724 56.525 54.840 -0.065 0.000 0.760 40 L CB -1.307 40.396 42.059 -0.593 0.000 0.910 40 L HN 0.248 nan 8.230 nan 0.000 0.437 41 N N -0.339 118.467 118.700 0.178 0.000 2.069 41 N HA -0.217 4.520 4.740 -0.005 0.000 0.191 41 N C 1.475 177.050 175.510 0.109 0.000 1.031 41 N CA 1.735 54.894 53.050 0.182 0.000 0.852 41 N CB 0.000 38.538 38.487 0.085 0.000 1.018 41 N HN 0.243 nan 8.380 nan 0.000 0.423 42 D N -0.328 120.104 120.400 0.053 0.000 2.092 42 D HA -0.123 4.514 4.640 -0.005 0.000 0.193 42 D C 2.094 178.426 176.300 0.053 0.000 0.994 42 D CA 1.135 55.161 54.000 0.044 0.000 0.828 42 D CB -0.607 40.190 40.800 -0.005 0.000 0.963 42 D HN 0.154 nan 8.370 nan 0.000 0.450 43 V N 0.676 120.570 119.914 -0.033 0.000 2.295 43 V HA -0.223 3.894 4.120 -0.005 0.000 0.246 43 V C 2.439 178.451 176.094 -0.137 0.000 1.049 43 V CA 1.779 63.958 62.300 -0.202 0.000 1.024 43 V CB -0.441 31.087 31.823 -0.492 0.000 0.648 43 V HN 0.101 nan 8.190 nan 0.000 0.447 44 E N -0.563 119.648 120.200 0.018 0.000 2.077 44 E HA -0.254 4.093 4.350 -0.005 0.000 0.193 44 E C 2.053 178.703 176.600 0.083 0.000 0.989 44 E CA 1.592 58.045 56.400 0.088 0.000 0.800 44 E CB -0.427 29.476 29.700 0.337 0.000 0.746 44 E HN 0.700 nan 8.360 nan 0.000 0.452 45 Y N -0.188 120.095 120.300 -0.029 0.000 2.181 45 Y HA -0.243 4.304 4.550 -0.005 0.000 0.288 45 Y C 2.328 178.233 175.900 0.009 0.000 1.146 45 Y CA 2.431 60.492 58.100 -0.065 0.000 1.164 45 Y CB -0.609 37.783 38.460 -0.113 0.000 0.982 45 Y HN 0.304 nan 8.280 nan 0.000 0.515 46 H N -0.348 118.697 119.070 -0.043 0.000 2.387 46 H HA -0.127 4.426 4.556 -0.005 0.000 0.299 46 H C 2.033 177.225 175.328 -0.226 0.000 1.090 46 H CA 2.045 58.001 56.048 -0.154 0.000 1.332 46 H CB -0.075 29.628 29.762 -0.098 0.000 1.386 46 H HN 0.313 nan 8.280 nan 0.000 0.516 47 E N -0.206 119.853 120.200 -0.234 0.000 2.106 47 E HA -0.133 4.214 4.350 -0.005 0.000 0.192 47 E C 2.556 179.081 176.600 -0.125 0.000 0.984 47 E CA 1.103 57.306 56.400 -0.329 0.000 0.806 47 E CB -0.480 28.927 29.700 -0.488 0.000 0.750 47 E HN 0.375 nan 8.360 nan 0.000 0.458 48 S N -0.491 115.196 115.700 -0.022 0.000 2.368 48 S HA -0.116 4.351 4.470 -0.005 0.000 0.225 48 S C 1.813 176.321 174.600 -0.153 0.000 1.030 48 S CA 1.090 59.310 58.200 0.034 0.000 0.999 48 S CB -0.217 63.072 63.200 0.148 0.000 0.844 48 S HN 0.206 nan 8.310 nan 0.000 0.459 49 I N 1.881 122.248 120.570 -0.338 0.000 2.226 49 I HA -0.138 4.030 4.170 -0.005 0.000 0.245 49 I C 2.130 178.032 176.117 -0.358 0.000 1.100 49 I CA 1.483 62.568 61.300 -0.357 0.000 1.374 49 I CB -1.750 35.995 38.000 -0.426 0.000 1.057 49 I HN 0.292 nan 8.210 nan 0.000 0.413 50 D N 0.683 120.804 120.400 -0.464 0.000 2.123 50 D HA -0.175 4.462 4.640 -0.005 0.000 0.196 50 D C 2.113 178.050 176.300 -0.606 0.000 0.992 50 D CA 0.998 54.677 54.000 -0.534 0.000 0.833 50 D CB 0.093 40.574 40.800 -0.531 0.000 0.954 50 D HN 0.221 nan 8.370 nan 0.000 0.455 51 E N -0.394 119.615 120.200 -0.319 0.000 2.208 51 E HA -0.078 4.269 4.350 -0.005 0.000 0.193 51 E C 2.118 178.646 176.600 -0.121 0.000 0.988 51 E CA 0.420 56.727 56.400 -0.155 0.000 0.828 51 E CB -0.215 29.482 29.700 -0.004 0.000 0.763 51 E HN 0.471 nan 8.360 nan 0.000 0.478 52 M N 0.467 119.974 119.600 -0.155 0.000 2.117 52 M HA -0.152 4.325 4.480 -0.005 0.000 0.262 52 M C 2.120 178.355 176.300 -0.108 0.000 1.065 52 M CA 1.444 56.677 55.300 -0.112 0.000 1.114 52 M CB -0.246 32.278 32.600 -0.128 0.000 1.361 52 M HN -0.042 nan 8.290 nan 0.000 0.408 53 K N -0.493 119.794 120.400 -0.188 0.000 2.063 53 K HA -0.177 4.140 4.320 -0.005 0.000 0.208 53 K C 1.688 178.242 176.600 -0.077 0.000 1.048 53 K CA 1.608 57.801 56.287 -0.157 0.000 0.928 53 K CB -0.442 31.928 32.500 -0.216 0.000 0.713 53 K HN 0.565 nan 8.250 nan 0.000 0.442 54 H N 0.058 119.078 119.070 -0.083 0.000 2.321 54 H HA -0.083 4.470 4.556 -0.005 0.000 0.300 54 H C 2.244 177.520 175.328 -0.088 0.000 1.087 54 H CA 0.737 56.708 56.048 -0.129 0.000 1.319 54 H CB -0.020 29.721 29.762 -0.034 0.000 1.379 54 H HN 0.278 nan 8.280 nan 0.000 0.501 55 A N 1.030 123.952 122.820 0.171 0.000 1.908 55 A HA -0.262 4.055 4.320 -0.005 0.000 0.218 55 A C 2.030 179.685 177.584 0.118 0.000 1.181 55 A CA 2.037 54.193 52.037 0.198 0.000 0.627 55 A CB -0.479 18.583 19.000 0.103 0.000 0.818 55 A HN 0.403 nan 8.150 nan 0.000 0.445 56 D N -0.647 119.776 120.400 0.037 0.000 2.123 56 D HA -0.149 4.488 4.640 -0.005 0.000 0.196 56 D C 2.182 178.486 176.300 0.007 0.000 0.992 56 D CA 1.337 55.346 54.000 0.015 0.000 0.833 56 D CB -0.211 40.580 40.800 -0.016 0.000 0.954 56 D HN 0.452 nan 8.370 nan 0.000 0.455 57 R N -1.180 119.291 120.500 -0.049 0.000 2.081 57 R HA -0.154 4.183 4.340 -0.005 0.000 0.235 57 R C 2.428 178.689 176.300 -0.065 0.000 1.131 57 R CA 1.219 57.257 56.100 -0.104 0.000 0.960 57 R CB -0.417 29.763 30.300 -0.201 0.000 0.856 57 R HN 0.325 nan 8.270 nan 0.000 0.436 58 Y N 0.784 121.115 120.300 0.053 0.000 2.145 58 Y HA -0.166 4.381 4.550 -0.005 0.000 0.286 58 Y C 2.185 178.115 175.900 0.050 0.000 1.145 58 Y CA 0.974 59.105 58.100 0.052 0.000 1.148 58 Y CB -0.494 37.995 38.460 0.048 0.000 0.981 58 Y HN -0.015 nan 8.280 nan 0.000 0.507 59 I N 0.008 120.695 120.570 0.196 0.000 2.163 59 I HA -0.321 3.846 4.170 -0.005 0.000 0.243 59 I C 2.222 178.402 176.117 0.105 0.000 1.085 59 I CA 1.712 63.084 61.300 0.122 0.000 1.347 59 I CB -0.416 37.632 38.000 0.080 0.000 1.044 59 I HN 0.277 nan 8.210 nan 0.000 0.408 60 E N 0.139 120.391 120.200 0.087 0.000 2.110 60 E HA -0.261 4.086 4.350 -0.005 0.000 0.193 60 E C 2.238 178.919 176.600 0.134 0.000 0.988 60 E CA 0.918 57.367 56.400 0.083 0.000 0.804 60 E CB -0.087 29.636 29.700 0.038 0.000 0.745 60 E HN 0.236 nan 8.360 nan 0.000 0.458 61 R N 1.265 121.850 120.500 0.142 0.000 2.066 61 R HA -0.074 4.264 4.340 -0.005 0.000 0.232 61 R C 2.059 178.490 176.300 0.217 0.000 1.131 61 R CA 1.137 57.358 56.100 0.202 0.000 0.955 61 R CB -0.492 29.915 30.300 0.178 0.000 0.851 61 R HN 0.130 nan 8.270 nan 0.000 0.432 62 I N 0.065 120.736 120.570 0.169 0.000 2.208 62 I HA -0.282 3.885 4.170 -0.005 0.000 0.245 62 I C 1.700 177.874 176.117 0.094 0.000 1.097 62 I CA 0.792 62.163 61.300 0.119 0.000 1.363 62 I CB -0.283 37.775 38.000 0.097 0.000 1.051 62 I HN 0.170 nan 8.210 nan 0.000 0.413 63 L N -0.119 121.171 121.223 0.111 0.000 2.046 63 L HA -0.221 4.116 4.340 -0.005 0.000 0.208 63 L C 2.340 179.283 176.870 0.122 0.000 1.077 63 L CA 1.836 56.733 54.840 0.095 0.000 0.747 63 L CB -1.332 40.784 42.059 0.095 0.000 0.896 63 L HN 0.222 nan 8.230 nan 0.000 0.432 64 F N 0.118 120.085 119.950 0.028 0.000 2.134 64 F HA -0.192 4.332 4.527 -0.005 0.000 0.299 64 F C 2.040 177.856 175.800 0.026 0.000 1.097 64 F CA 1.441 59.456 58.000 0.025 0.000 1.264 64 F CB -0.321 38.694 39.000 0.026 0.000 1.001 64 F HN 0.001 nan 8.300 nan 0.000 0.479 65 L N 0.362 121.485 121.223 -0.167 0.000 2.610 65 L HA 0.001 4.338 4.340 -0.005 0.000 0.232 65 L C 0.452 177.223 176.870 -0.165 0.000 1.149 65 L CA 0.814 55.497 54.840 -0.261 0.000 0.872 65 L CB -0.803 41.218 42.059 -0.063 0.000 0.992 65 L HN 0.249 nan 8.230 nan 0.000 0.447 66 E N -1.051 119.083 120.200 -0.110 0.000 2.957 66 E HA -0.148 4.199 4.350 -0.005 0.000 0.287 66 E C 0.650 177.230 176.600 -0.035 0.000 0.976 66 E CA 0.238 56.596 56.400 -0.069 0.000 0.907 66 E CB -1.669 27.974 29.700 -0.094 0.000 1.456 66 E HN 0.616 nan 8.360 nan 0.000 0.421 67 G N -0.106 108.686 108.800 -0.015 0.000 2.557 67 G HA2 0.602 4.559 3.960 -0.005 0.000 0.302 67 G HA3 0.602 4.559 3.960 -0.005 0.000 0.302 67 G C -0.675 174.228 174.900 0.004 0.000 1.311 67 G CA -0.762 44.335 45.100 -0.005 0.000 1.030 67 G HN -0.023 nan 8.290 nan 0.000 0.509 68 L N 1.616 122.839 121.223 0.000 0.000 2.277 68 L HA 0.391 4.728 4.340 -0.005 0.000 0.284 68 L C -2.058 174.815 176.870 0.004 0.000 1.028 68 L CA -2.351 52.490 54.840 0.001 0.000 0.835 68 L CB 0.948 43.003 42.059 -0.007 0.000 1.215 68 L HN 0.207 nan 8.230 nan 0.000 0.425 69 P HA 0.078 nan 4.420 nan 0.000 0.268 69 P C -0.370 176.931 177.300 0.002 0.000 1.204 69 P CA -0.061 63.049 63.100 0.017 0.000 0.768 69 P CB 0.492 32.211 31.700 0.032 0.000 0.842 70 N N 3.178 121.873 118.700 -0.008 0.000 2.501 70 N HA 0.168 4.905 4.740 -0.005 0.000 0.245 70 N C -0.399 175.100 175.510 -0.017 0.000 0.974 70 N CA -0.219 52.820 53.050 -0.017 0.000 0.941 70 N CB 0.003 38.473 38.487 -0.028 0.000 1.122 70 N HN 0.116 nan 8.380 nan 0.000 0.507 71 L N 2.653 123.867 121.223 -0.015 0.000 2.728 71 L HA 0.289 4.626 4.340 -0.005 0.000 0.238 71 L C 1.830 178.686 176.870 -0.023 0.000 1.143 71 L CA 0.144 54.973 54.840 -0.018 0.000 0.937 71 L CB 0.237 42.287 42.059 -0.014 0.000 1.225 71 L HN 0.516 nan 8.230 nan 0.000 0.507 72 Q N 0.060 119.846 119.800 -0.023 0.000 2.163 72 Q HA 0.025 4.362 4.340 -0.005 0.000 0.198 72 Q C -0.074 175.910 176.000 -0.027 0.000 0.954 72 Q CA 1.047 56.835 55.803 -0.024 0.000 0.851 72 Q CB 0.410 29.135 28.738 -0.022 0.000 0.928 72 Q HN 0.271 nan 8.270 nan 0.000 0.459 73 D N 0.649 121.032 120.400 -0.029 0.000 2.249 73 D HA 0.273 4.910 4.640 -0.005 0.000 0.246 73 D C -1.071 175.209 176.300 -0.033 0.000 1.114 73 D CA -0.252 53.730 54.000 -0.031 0.000 0.854 73 D CB 1.455 42.236 40.800 -0.032 0.000 1.132 73 D HN 0.117 nan 8.370 nan 0.000 0.461 74 L N 2.361 123.565 121.223 -0.032 0.000 2.343 74 L HA 0.491 4.828 4.340 -0.005 0.000 0.278 74 L C 0.568 177.418 176.870 -0.032 0.000 0.996 74 L CA -0.358 54.460 54.840 -0.036 0.000 0.831 74 L CB 1.578 43.615 42.059 -0.037 0.000 1.232 74 L HN 0.397 nan 8.230 nan 0.000 0.413 75 G N 2.964 111.743 108.800 -0.034 0.000 2.712 75 G HA2 0.053 4.010 3.960 -0.005 0.000 0.258 75 G HA3 0.053 4.010 3.960 -0.005 0.000 0.258 75 G C -0.381 174.504 174.900 -0.025 0.000 1.241 75 G CA -0.608 44.475 45.100 -0.028 0.000 0.923 75 G HN 0.623 nan 8.290 nan 0.000 0.548 76 K N -0.214 120.176 120.400 -0.017 0.000 2.412 76 K HA 0.106 4.423 4.320 -0.005 0.000 0.284 76 K C -0.318 176.274 176.600 -0.014 0.000 1.046 76 K CA -0.394 55.886 56.287 -0.011 0.000 0.999 76 K CB 0.376 32.876 32.500 -0.001 0.000 0.941 76 K HN 0.047 nan 8.250 nan 0.000 0.474 77 L N 3.584 124.795 121.223 -0.019 0.000 2.418 77 L HA 0.155 4.492 4.340 -0.005 0.000 0.265 77 L C 0.292 177.164 176.870 0.004 0.000 1.143 77 L CA 0.331 55.156 54.840 -0.025 0.000 0.809 77 L CB 0.574 42.607 42.059 -0.044 0.000 1.124 77 L HN 0.501 nan 8.230 nan 0.000 0.456 78 N N 3.142 121.856 118.700 0.024 0.000 2.746 78 N HA 0.291 5.028 4.740 -0.005 0.000 0.250 78 N C -1.070 174.513 175.510 0.122 0.000 1.146 78 N CA -0.400 52.691 53.050 0.069 0.000 0.828 78 N CB 1.195 39.732 38.487 0.083 0.000 1.158 78 N HN 0.282 nan 8.380 nan 0.000 0.519 79 I N 1.064 121.703 120.570 0.114 0.000 2.352 79 I HA 0.297 4.464 4.170 -0.005 0.000 0.290 79 I C 1.466 177.739 176.117 0.259 0.000 1.036 79 I CA -0.482 60.948 61.300 0.217 0.000 1.336 79 I CB 0.438 38.495 38.000 0.094 0.000 1.407 79 I HN 0.237 nan 8.210 nan 0.000 0.497 80 G N 4.660 113.673 108.800 0.355 0.000 2.562 80 G HA2 0.352 4.309 3.960 -0.005 0.000 0.275 80 G HA3 0.352 4.309 3.960 -0.005 0.000 0.275 80 G C 0.342 175.344 174.900 0.170 0.000 1.196 80 G CA -0.263 44.944 45.100 0.177 0.000 0.908 80 G HN 0.726 nan 8.290 nan 0.000 0.524 81 E N -1.241 119.056 120.200 0.162 0.000 2.473 81 E HA 0.139 4.486 4.350 -0.005 0.000 0.204 81 E C -0.439 176.320 176.600 0.265 0.000 0.994 81 E CA 0.205 56.731 56.400 0.210 0.000 0.945 81 E CB 0.595 30.382 29.700 0.145 0.000 0.990 81 E HN 0.752 nan 8.360 nan 0.000 0.493 82 D N -2.489 118.028 120.400 0.195 0.000 2.559 82 D HA 0.166 4.803 4.640 -0.005 0.000 0.250 82 D C 0.761 177.177 176.300 0.194 0.000 1.135 82 D CA -0.807 53.262 54.000 0.116 0.000 0.955 82 D CB 1.304 42.102 40.800 -0.003 0.000 1.442 82 D HN -0.288 nan 8.370 nan 0.000 0.471 83 V N 0.118 120.153 119.914 0.202 0.000 2.252 83 V HA -0.284 3.833 4.120 -0.005 0.000 0.249 83 V C 2.347 178.535 176.094 0.156 0.000 1.056 83 V CA 2.419 64.911 62.300 0.320 0.000 1.022 83 V CB -0.820 31.151 31.823 0.246 0.000 0.641 83 V HN 0.791 nan 8.190 nan 0.000 0.445 84 E N -0.226 119.994 120.200 0.033 0.000 2.085 84 E HA -0.300 4.047 4.350 -0.005 0.000 0.194 84 E C 2.317 178.924 176.600 0.012 0.000 0.994 84 E CA 1.713 58.096 56.400 -0.029 0.000 0.801 84 E CB -0.129 29.528 29.700 -0.071 0.000 0.743 84 E HN 0.710 nan 8.360 nan 0.000 0.453 85 E N -0.255 119.968 120.200 0.037 0.000 2.110 85 E HA -0.212 4.135 4.350 -0.005 0.000 0.193 85 E C 2.100 178.734 176.600 0.056 0.000 0.988 85 E CA 1.217 57.647 56.400 0.049 0.000 0.804 85 E CB 0.012 29.750 29.700 0.062 0.000 0.745 85 E HN 0.315 nan 8.360 nan 0.000 0.458 86 M N -0.143 119.468 119.600 0.018 0.000 2.099 86 M HA -0.178 4.299 4.480 -0.005 0.000 0.262 86 M C 2.108 178.416 176.300 0.012 0.000 1.067 86 M CA 0.974 56.160 55.300 -0.191 0.000 1.124 86 M CB -0.148 32.149 32.600 -0.504 0.000 1.353 86 M HN 0.146 nan 8.290 nan 0.000 0.410 87 L N 0.166 121.450 121.223 0.102 0.000 2.046 87 L HA -0.149 4.188 4.340 -0.005 0.000 0.208 87 L C 2.456 179.376 176.870 0.084 0.000 1.077 87 L CA 1.847 56.762 54.840 0.124 0.000 0.747 87 L CB -0.984 41.106 42.059 0.052 0.000 0.896 87 L HN 0.238 nan 8.230 nan 0.000 0.432 88 R N -1.478 119.053 120.500 0.052 0.000 2.096 88 R HA -0.147 4.190 4.340 -0.005 0.000 0.235 88 R C 2.498 178.852 176.300 0.090 0.000 1.127 88 R CA 1.438 57.566 56.100 0.046 0.000 0.968 88 R CB -0.509 29.806 30.300 0.026 0.000 0.861 88 R HN 0.331 nan 8.270 nan 0.000 0.440 89 S N 0.789 116.571 115.700 0.137 0.000 2.368 89 S HA -0.137 4.330 4.470 -0.005 0.000 0.224 89 S C 1.313 176.056 174.600 0.238 0.000 1.029 89 S CA 1.412 59.723 58.200 0.186 0.000 0.988 89 S CB -0.122 63.226 63.200 0.246 0.000 0.838 89 S HN 0.199 nan 8.310 nan 0.000 0.462 90 D N 1.279 121.864 120.400 0.308 0.000 2.104 90 D HA -0.090 4.547 4.640 -0.005 0.000 0.194 90 D C 1.913 178.333 176.300 0.200 0.000 0.994 90 D CA 0.988 55.209 54.000 0.368 0.000 0.830 90 D CB -0.650 40.330 40.800 0.300 0.000 0.959 90 D HN 0.365 nan 8.370 nan 0.000 0.452 91 L N 1.032 122.313 121.223 0.097 0.000 2.012 91 L HA -0.126 4.211 4.340 -0.005 0.000 0.210 91 L C 2.120 179.027 176.870 0.063 0.000 1.073 91 L CA 2.066 56.926 54.840 0.034 0.000 0.748 91 L CB -0.933 41.131 42.059 0.008 0.000 0.891 91 L HN 0.001 nan 8.230 nan 0.000 0.431 92 A N -0.854 122.014 122.820 0.079 0.000 1.933 92 A HA -0.199 4.118 4.320 -0.005 0.000 0.218 92 A C 2.251 179.889 177.584 0.090 0.000 1.175 92 A CA 1.875 53.956 52.037 0.073 0.000 0.628 92 A CB -0.987 18.054 19.000 0.068 0.000 0.814 92 A HN 0.510 nan 8.150 nan 0.000 0.444 93 L N -0.262 121.039 121.223 0.129 0.000 2.046 93 L HA -0.123 4.214 4.340 -0.005 0.000 0.208 93 L C 2.217 179.173 176.870 0.143 0.000 1.077 93 L CA 2.122 57.044 54.840 0.137 0.000 0.747 93 L CB -0.497 41.671 42.059 0.182 0.000 0.896 93 L HN 0.352 nan 8.230 nan 0.000 0.432 94 E N -0.549 119.751 120.200 0.167 0.000 2.072 94 E HA -0.181 4.166 4.350 -0.005 0.000 0.191 94 E C 2.214 178.874 176.600 0.101 0.000 0.985 94 E CA 0.996 57.489 56.400 0.155 0.000 0.801 94 E CB -0.332 29.429 29.700 0.103 0.000 0.750 94 E HN 0.319 nan 8.360 nan 0.000 0.452 95 L N 1.855 123.123 121.223 0.074 0.000 2.046 95 L HA -0.172 4.166 4.340 -0.005 0.000 0.208 95 L C 1.852 178.755 176.870 0.055 0.000 1.077 95 L CA 1.675 56.548 54.840 0.056 0.000 0.747 95 L CB -0.918 41.166 42.059 0.043 0.000 0.896 95 L HN 0.020 nan 8.230 nan 0.000 0.432 96 D N -0.812 119.623 120.400 0.058 0.000 2.144 96 D HA -0.134 4.503 4.640 -0.005 0.000 0.199 96 D C 2.107 178.438 176.300 0.051 0.000 0.984 96 D CA 1.415 55.444 54.000 0.049 0.000 0.834 96 D CB -0.252 40.576 40.800 0.046 0.000 0.955 96 D HN 0.406 nan 8.370 nan 0.000 0.465 97 G N 0.685 109.525 108.800 0.067 0.000 2.408 97 G HA2 -0.124 3.833 3.960 -0.005 0.000 0.217 97 G HA3 -0.124 3.833 3.960 -0.005 0.000 0.217 97 G C 1.718 176.656 174.900 0.064 0.000 1.150 97 G CA 1.010 46.152 45.100 0.069 0.000 0.776 97 G HN 0.379 nan 8.290 nan 0.000 0.542 98 A N 0.539 123.399 122.820 0.066 0.000 1.933 98 A HA 0.029 4.346 4.320 -0.005 0.000 0.218 98 A C 2.284 179.890 177.584 0.037 0.000 1.175 98 A CA 1.878 53.947 52.037 0.053 0.000 0.628 98 A CB -0.348 18.685 19.000 0.055 0.000 0.814 98 A HN 0.248 nan 8.150 nan 0.000 0.444 99 K N 0.105 120.527 120.400 0.036 0.000 2.009 99 K HA -0.183 4.134 4.320 -0.005 0.000 0.210 99 K C 1.801 178.417 176.600 0.026 0.000 1.049 99 K CA 2.013 58.317 56.287 0.029 0.000 0.929 99 K CB -0.508 32.012 32.500 0.032 0.000 0.714 99 K HN 0.696 nan 8.250 nan 0.000 0.440 100 N N 0.599 119.319 118.700 0.034 0.000 2.120 100 N HA -0.146 4.591 4.740 -0.005 0.000 0.188 100 N C 2.072 177.585 175.510 0.003 0.000 1.024 100 N CA 0.791 53.865 53.050 0.039 0.000 0.852 100 N CB -0.092 38.423 38.487 0.047 0.000 1.003 100 N HN 0.058 nan 8.380 nan 0.000 0.424 101 L N 1.109 122.337 121.223 0.009 0.000 2.012 101 L HA -0.189 4.148 4.340 -0.005 0.000 0.210 101 L C 2.522 179.371 176.870 -0.036 0.000 1.073 101 L CA 1.305 56.144 54.840 -0.002 0.000 0.748 101 L CB -0.230 41.847 42.059 0.030 0.000 0.891 101 L HN 0.178 nan 8.230 nan 0.000 0.431 102 R N -0.471 120.017 120.500 -0.020 0.000 2.096 102 R HA -0.254 4.083 4.340 -0.005 0.000 0.240 102 R C 2.229 178.493 176.300 -0.060 0.000 1.139 102 R CA 1.982 58.068 56.100 -0.025 0.000 0.952 102 R CB -0.408 29.889 30.300 -0.004 0.000 0.854 102 R HN 0.422 nan 8.270 nan 0.000 0.436 103 E N 0.387 120.544 120.200 -0.073 0.000 2.058 103 E HA -0.211 4.136 4.350 -0.005 0.000 0.194 103 E C 1.958 178.356 176.600 -0.337 0.000 0.997 103 E CA 1.310 57.639 56.400 -0.117 0.000 0.801 103 E CB -0.064 29.617 29.700 -0.032 0.000 0.746 103 E HN 0.384 nan 8.360 nan 0.000 0.450 104 A N 0.850 123.362 122.820 -0.514 0.000 1.902 104 A HA -0.157 4.160 4.320 -0.005 0.000 0.217 104 A C 2.161 179.563 177.584 -0.303 0.000 1.181 104 A CA 1.309 52.887 52.037 -0.764 0.000 0.623 104 A CB -0.603 18.102 19.000 -0.493 0.000 0.818 104 A HN 0.344 nan 8.150 nan 0.000 0.443 105 I N -0.305 120.170 120.570 -0.157 0.000 2.226 105 I HA -0.206 3.961 4.170 -0.005 0.000 0.245 105 I C 2.680 178.754 176.117 -0.071 0.000 1.100 105 I CA 1.142 62.397 61.300 -0.074 0.000 1.374 105 I CB -0.516 37.463 38.000 -0.035 0.000 1.057 105 I HN 0.396 nan 8.210 nan 0.000 0.413 106 G N -0.177 108.580 108.800 -0.072 0.000 2.421 106 G HA2 -0.329 3.628 3.960 -0.005 0.000 0.216 106 G HA3 -0.329 3.628 3.960 -0.005 0.000 0.216 106 G C 1.639 176.509 174.900 -0.051 0.000 1.171 106 G CA 0.776 45.849 45.100 -0.044 0.000 0.775 106 G HN 0.390 nan 8.290 nan 0.000 0.543 107 Y N 1.939 122.143 120.300 -0.160 0.000 2.220 107 Y HA 0.144 4.691 4.550 -0.005 0.000 0.291 107 Y C 2.895 178.734 175.900 -0.100 0.000 1.129 107 Y CA 1.173 59.209 58.100 -0.106 0.000 1.161 107 Y CB -0.401 38.020 38.460 -0.064 0.000 0.997 107 Y HN 0.243 nan 8.280 nan 0.000 0.522 108 A N 0.023 122.715 122.820 -0.213 0.000 1.917 108 A HA -0.292 4.025 4.320 -0.005 0.000 0.219 108 A C 1.929 179.289 177.584 -0.373 0.000 1.182 108 A CA 2.235 54.121 52.037 -0.250 0.000 0.633 108 A CB -1.247 17.699 19.000 -0.090 0.000 0.819 108 A HN 0.648 nan 8.150 nan 0.000 0.448 109 D N -0.299 119.934 120.400 -0.277 0.000 2.117 109 D HA -0.158 4.479 4.640 -0.005 0.000 0.197 109 D C 2.210 178.248 176.300 -0.437 0.000 0.987 109 D CA 1.955 55.797 54.000 -0.263 0.000 0.829 109 D CB 0.006 40.766 40.800 -0.067 0.000 0.961 109 D HN 0.528 nan 8.370 nan 0.000 0.460 110 S N -0.591 114.861 115.700 -0.414 0.000 2.489 110 S HA -0.084 4.383 4.470 -0.005 0.000 0.228 110 S C 1.826 176.134 174.600 -0.487 0.000 0.995 110 S CA 0.753 58.709 58.200 -0.406 0.000 0.934 110 S CB -0.039 63.013 63.200 -0.246 0.000 0.771 110 S HN 0.267 nan 8.310 nan 0.000 0.522 111 V N -2.419 117.152 119.914 -0.572 0.000 3.596 111 V HA 0.441 4.558 4.120 -0.005 0.000 0.289 111 V C 0.393 176.340 176.094 -0.244 0.000 1.336 111 V CA 0.069 62.163 62.300 -0.343 0.000 1.137 111 V CB -1.958 29.659 31.823 -0.344 0.000 0.966 111 V HN 0.548 nan 8.190 nan 0.000 0.428 112 H N -0.964 117.781 119.070 -0.542 0.000 3.109 112 H HA -0.152 4.401 4.556 -0.005 0.000 0.245 112 H C 0.463 175.273 175.328 -0.863 0.000 1.187 112 H CA 1.097 56.594 56.048 -0.917 0.000 1.136 112 H CB -1.789 27.756 29.762 -0.362 0.000 1.243 112 H HN 0.634 nan 8.280 nan 0.000 0.328 113 D N 0.281 120.382 120.400 -0.499 0.000 2.608 113 D HA 0.034 4.671 4.640 -0.005 0.000 0.224 113 D C 0.607 176.781 176.300 -0.209 0.000 1.123 113 D CA -0.007 53.848 54.000 -0.242 0.000 1.030 113 D CB -0.362 40.375 40.800 -0.106 0.000 1.093 113 D HN 0.385 nan 8.370 nan 0.000 0.497 114 Y N 0.808 121.131 120.300 0.038 0.000 2.373 114 Y HA -0.111 4.436 4.550 -0.005 0.000 0.293 114 Y C 2.333 178.249 175.900 0.027 0.000 1.129 114 Y CA 0.582 58.695 58.100 0.021 0.000 1.226 114 Y CB -0.478 37.999 38.460 0.028 0.000 1.000 114 Y HN 0.307 nan 8.280 nan 0.000 0.549 115 V N -1.614 118.400 119.914 0.167 0.000 2.453 115 V HA -0.171 3.946 4.120 -0.005 0.000 0.247 115 V C 1.990 178.137 176.094 0.088 0.000 1.048 115 V CA 2.228 64.596 62.300 0.114 0.000 1.049 115 V CB -0.559 31.319 31.823 0.092 0.000 0.672 115 V HN 0.327 nan 8.190 nan 0.000 0.457 116 S N 0.373 116.127 115.700 0.091 0.000 2.368 116 S HA -0.200 4.267 4.470 -0.005 0.000 0.225 116 S C 1.996 176.638 174.600 0.071 0.000 1.030 116 S CA 2.040 60.294 58.200 0.091 0.000 0.999 116 S CB -0.538 62.723 63.200 0.101 0.000 0.844 116 S HN 0.768 nan 8.310 nan 0.000 0.459 117 R N 1.344 121.878 120.500 0.057 0.000 2.083 117 R HA -0.171 4.166 4.340 -0.005 0.000 0.237 117 R C 1.964 178.295 176.300 0.051 0.000 1.137 117 R CA 2.059 58.190 56.100 0.050 0.000 0.951 117 R CB -0.517 29.825 30.300 0.070 0.000 0.851 117 R HN 0.360 nan 8.270 nan 0.000 0.434 118 D N -0.178 120.260 120.400 0.064 0.000 2.117 118 D HA -0.227 4.410 4.640 -0.005 0.000 0.197 118 D C 2.071 178.379 176.300 0.014 0.000 0.987 118 D CA 1.687 55.711 54.000 0.041 0.000 0.829 118 D CB -0.041 40.787 40.800 0.047 0.000 0.961 118 D HN 0.326 nan 8.370 nan 0.000 0.460 119 M N -0.524 119.082 119.600 0.010 0.000 2.117 119 M HA -0.170 4.307 4.480 -0.005 0.000 0.262 119 M C 1.859 178.130 176.300 -0.049 0.000 1.065 119 M CA 1.347 56.630 55.300 -0.029 0.000 1.114 119 M CB -0.108 32.470 32.600 -0.036 0.000 1.361 119 M HN 0.116 nan 8.290 nan 0.000 0.408 120 M N 0.021 119.621 119.600 0.001 0.000 2.229 120 M HA -0.135 4.342 4.480 -0.005 0.000 0.264 120 M C 1.994 178.289 176.300 -0.008 0.000 1.063 120 M CA 1.352 56.664 55.300 0.019 0.000 1.114 120 M CB -0.387 32.259 32.600 0.076 0.000 1.387 120 M HN 0.333 nan 8.290 nan 0.000 0.420 121 I N 0.144 120.713 120.570 -0.002 0.000 2.315 121 I HA -0.259 3.908 4.170 -0.005 0.000 0.248 121 I C 2.156 178.265 176.117 -0.013 0.000 1.117 121 I CA 1.337 62.636 61.300 -0.002 0.000 1.404 121 I CB -0.362 37.643 38.000 0.008 0.000 1.071 121 I HN 0.320 nan 8.210 nan 0.000 0.419 122 E N 0.893 121.079 120.200 -0.024 0.000 2.077 122 E HA -0.219 4.128 4.350 -0.005 0.000 0.193 122 E C 2.282 178.848 176.600 -0.057 0.000 0.989 122 E CA 1.349 57.734 56.400 -0.026 0.000 0.800 122 E CB -0.114 29.572 29.700 -0.023 0.000 0.746 122 E HN 0.504 nan 8.360 nan 0.000 0.452 123 I N 0.709 121.197 120.570 -0.138 0.000 2.226 123 I HA -0.249 3.918 4.170 -0.005 0.000 0.245 123 I C 2.463 178.487 176.117 -0.156 0.000 1.100 123 I CA 0.503 61.617 61.300 -0.310 0.000 1.374 123 I CB -0.152 37.571 38.000 -0.462 0.000 1.057 123 I HN 0.127 nan 8.210 nan 0.000 0.413 124 L N 1.071 122.259 121.223 -0.059 0.000 2.079 124 L HA -0.209 4.128 4.340 -0.005 0.000 0.210 124 L C 2.604 179.489 176.870 0.026 0.000 1.081 124 L CA 1.782 56.622 54.840 0.000 0.000 0.752 124 L CB -0.690 41.376 42.059 0.011 0.000 0.896 124 L HN 0.095 nan 8.230 nan 0.000 0.433 125 R N -0.673 119.838 120.500 0.020 0.000 2.081 125 R HA -0.172 4.165 4.340 -0.005 0.000 0.235 125 R C 1.858 178.200 176.300 0.071 0.000 1.131 125 R CA 1.835 57.960 56.100 0.042 0.000 0.960 125 R CB -0.250 30.069 30.300 0.032 0.000 0.856 125 R HN 0.424 nan 8.270 nan 0.000 0.436 126 D N 0.307 120.753 120.400 0.077 0.000 2.144 126 D HA -0.143 4.494 4.640 -0.005 0.000 0.200 126 D C 1.795 178.207 176.300 0.186 0.000 0.978 126 D CA 1.008 55.094 54.000 0.143 0.000 0.833 126 D CB -0.092 40.847 40.800 0.232 0.000 0.961 126 D HN 0.282 nan 8.370 nan 0.000 0.470 127 E N 0.940 121.236 120.200 0.161 0.000 2.072 127 E HA -0.126 4.221 4.350 -0.005 0.000 0.191 127 E C 1.983 178.695 176.600 0.187 0.000 0.985 127 E CA 0.559 57.086 56.400 0.212 0.000 0.801 127 E CB -0.230 29.568 29.700 0.164 0.000 0.750 127 E HN 0.513 nan 8.360 nan 0.000 0.452 128 E N 0.319 120.596 120.200 0.129 0.000 2.153 128 E HA -0.109 4.238 4.350 -0.005 0.000 0.194 128 E C 2.134 178.815 176.600 0.135 0.000 0.988 128 E CA 0.853 57.319 56.400 0.109 0.000 0.811 128 E CB -0.216 29.531 29.700 0.077 0.000 0.746 128 E HN 0.293 nan 8.360 nan 0.000 0.466 129 G N 0.411 109.304 108.800 0.154 0.000 2.418 129 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.217 129 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.217 129 G C 1.337 176.395 174.900 0.263 0.000 1.158 129 G CA 1.087 46.292 45.100 0.176 0.000 0.771 129 G HN 0.373 nan 8.290 nan 0.000 0.545 130 H N 0.146 119.308 119.070 0.153 0.000 2.357 130 H HA 0.047 4.601 4.556 -0.005 0.000 0.301 130 H C 2.663 178.127 175.328 0.226 0.000 1.082 130 H CA 0.859 57.017 56.048 0.182 0.000 1.342 130 H CB 0.031 29.879 29.762 0.143 0.000 1.389 130 H HN 0.339 nan 8.280 nan 0.000 0.511 131 I N 0.882 121.511 120.570 0.099 0.000 2.208 131 I HA -0.285 3.882 4.170 -0.005 0.000 0.245 131 I C 2.406 178.564 176.117 0.069 0.000 1.097 131 I CA 1.614 62.928 61.300 0.023 0.000 1.363 131 I CB -0.288 37.737 38.000 0.042 0.000 1.051 131 I HN 0.350 nan 8.210 nan 0.000 0.413 132 D N 0.017 120.490 120.400 0.122 0.000 2.104 132 D HA -0.276 4.361 4.640 -0.005 0.000 0.194 132 D C 1.943 178.323 176.300 0.135 0.000 0.994 132 D CA 1.391 55.458 54.000 0.111 0.000 0.830 132 D CB -0.253 40.622 40.800 0.125 0.000 0.959 132 D HN 0.402 nan 8.370 nan 0.000 0.452 133 W N 0.328 121.660 121.300 0.054 0.000 2.335 133 W HA -0.169 4.489 4.660 -0.003 0.000 0.311 133 W C 1.986 178.527 176.519 0.037 0.000 1.213 133 W CA 0.902 58.287 57.345 0.066 0.000 1.274 133 W CB -0.471 29.064 29.460 0.125 0.000 1.148 133 W HN 0.001 nan 8.180 nan 0.000 0.498 134 L N 1.118 122.419 121.223 0.130 0.000 1.989 134 L HA -0.240 4.097 4.340 -0.005 0.000 0.211 134 L C 2.314 179.066 176.870 -0.196 0.000 1.071 134 L CA 2.210 56.988 54.840 -0.103 0.000 0.749 134 L CB -1.736 40.302 42.059 -0.034 0.000 0.890 134 L HN 0.173 nan 8.230 nan 0.000 0.431 135 E N -1.361 118.773 120.200 -0.109 0.000 2.085 135 E HA -0.207 4.140 4.350 -0.005 0.000 0.194 135 E C 1.947 178.456 176.600 -0.151 0.000 0.994 135 E CA 1.829 58.166 56.400 -0.104 0.000 0.801 135 E CB -0.116 29.553 29.700 -0.051 0.000 0.743 135 E HN 0.511 nan 8.360 nan 0.000 0.453 136 T N 1.217 115.665 114.554 -0.176 0.000 2.708 136 T HA -0.133 4.214 4.350 -0.005 0.000 0.266 136 T C 1.609 176.144 174.700 -0.276 0.000 1.037 136 T CA 0.982 62.967 62.100 -0.192 0.000 1.146 136 T CB -0.134 68.638 68.868 -0.159 0.000 0.865 136 T HN 0.086 nan 8.240 nan 0.000 0.435 137 E N 1.246 121.165 120.200 -0.469 0.000 2.058 137 E HA -0.054 4.293 4.350 -0.005 0.000 0.194 137 E C 2.341 178.697 176.600 -0.407 0.000 0.997 137 E CA 0.866 56.982 56.400 -0.473 0.000 0.801 137 E CB -0.591 28.648 29.700 -0.768 0.000 0.746 137 E HN 0.453 nan 8.360 nan 0.000 0.450 138 L N 1.161 122.177 121.223 -0.344 0.000 2.083 138 L HA -0.215 4.122 4.340 -0.005 0.000 0.209 138 L C 2.086 178.811 176.870 -0.242 0.000 1.083 138 L CA 1.179 55.845 54.840 -0.289 0.000 0.752 138 L CB -0.340 41.603 42.059 -0.192 0.000 0.899 138 L HN 0.005 nan 8.230 nan 0.000 0.433 139 D N -0.045 120.242 120.400 -0.189 0.000 2.144 139 D HA -0.136 4.501 4.640 -0.005 0.000 0.200 139 D C 2.393 178.612 176.300 -0.135 0.000 0.978 139 D CA 1.070 54.987 54.000 -0.137 0.000 0.833 139 D CB -0.130 40.609 40.800 -0.101 0.000 0.961 139 D HN 0.252 nan 8.370 nan 0.000 0.470 140 L N 0.426 121.561 121.223 -0.148 0.000 2.083 140 L HA -0.137 4.201 4.340 -0.005 0.000 0.209 140 L C 2.463 179.261 176.870 -0.120 0.000 1.083 140 L CA 0.607 55.399 54.840 -0.080 0.000 0.752 140 L CB -0.272 41.797 42.059 0.017 0.000 0.899 140 L HN 0.040 nan 8.230 nan 0.000 0.433 141 I N -0.688 119.675 120.570 -0.346 0.000 2.208 141 I HA -0.309 3.858 4.170 -0.005 0.000 0.245 141 I C 2.787 178.799 176.117 -0.175 0.000 1.097 141 I CA 1.259 62.315 61.300 -0.406 0.000 1.363 141 I CB -0.313 37.336 38.000 -0.585 0.000 1.051 141 I HN 0.402 nan 8.210 nan 0.000 0.413 142 Q N 1.342 121.050 119.800 -0.152 0.000 2.123 142 Q HA -0.183 4.154 4.340 -0.005 0.000 0.199 142 Q C 2.066 178.029 176.000 -0.062 0.000 0.966 142 Q CA 1.604 57.349 55.803 -0.096 0.000 0.845 142 Q CB 0.126 28.809 28.738 -0.092 0.000 0.907 142 Q HN 0.468 nan 8.270 nan 0.000 0.439 143 K N 0.044 120.410 120.400 -0.057 0.000 2.116 143 K HA -0.024 4.293 4.320 -0.005 0.000 0.203 143 K C 2.091 178.681 176.600 -0.017 0.000 1.052 143 K CA 1.426 57.694 56.287 -0.033 0.000 0.952 143 K CB -0.013 32.469 32.500 -0.030 0.000 0.729 143 K HN 0.312 nan 8.250 nan 0.000 0.446 144 M N -1.653 117.945 119.600 -0.004 0.000 2.414 144 M HA 0.284 4.761 4.480 -0.005 0.000 0.251 144 M C 0.303 176.612 176.300 0.016 0.000 1.116 144 M CA 0.382 55.691 55.300 0.015 0.000 1.056 144 M CB 0.855 33.479 32.600 0.039 0.000 1.388 144 M HN 0.028 nan 8.290 nan 0.000 0.487 145 G N 1.900 110.702 108.800 0.003 0.000 2.705 145 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.686 145 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.686 145 G C -0.371 174.546 174.900 0.029 0.000 1.285 145 G CA -0.272 44.828 45.100 -0.001 0.000 0.800 145 G HN 0.362 nan 8.290 nan 0.000 0.611 146 L N 0.677 121.905 121.223 0.009 0.000 2.046 146 L HA -0.006 4.331 4.340 -0.005 0.000 0.208 146 L C 2.857 179.766 176.870 0.066 0.000 1.077 146 L CA 3.052 57.913 54.840 0.035 0.000 0.747 146 L CB -0.797 41.255 42.059 -0.012 0.000 0.896 146 L HN 0.799 nan 8.230 nan 0.000 0.432 147 Q N -0.422 119.392 119.800 0.024 0.000 2.030 147 Q HA -0.257 4.080 4.340 -0.005 0.000 0.204 147 Q C 2.099 178.107 176.000 0.014 0.000 0.986 147 Q CA 2.262 58.071 55.803 0.010 0.000 0.843 147 Q CB -0.447 28.288 28.738 -0.005 0.000 0.904 147 Q HN 0.693 nan 8.270 nan 0.000 0.420 148 N N -0.482 118.231 118.700 0.023 0.000 2.166 148 N HA -0.198 4.539 4.740 -0.005 0.000 0.186 148 N C 1.716 177.234 175.510 0.014 0.000 1.019 148 N CA 0.838 53.896 53.050 0.013 0.000 0.856 148 N CB -0.144 38.353 38.487 0.017 0.000 0.993 148 N HN 0.217 nan 8.380 nan 0.000 0.426 149 Y N 1.570 121.839 120.300 -0.051 0.000 2.145 149 Y HA -0.184 4.363 4.550 -0.006 0.000 0.286 149 Y C 2.002 177.866 175.900 -0.060 0.000 1.145 149 Y CA 1.199 59.262 58.100 -0.062 0.000 1.148 149 Y CB -0.312 38.103 38.460 -0.075 0.000 0.981 149 Y HN -0.028 nan 8.280 nan 0.000 0.507 150 L N 0.868 122.078 121.223 -0.022 0.000 2.017 150 L HA -0.266 4.071 4.340 -0.005 0.000 0.208 150 L C 2.637 179.430 176.870 -0.128 0.000 1.073 150 L CA 2.140 56.931 54.840 -0.082 0.000 0.745 150 L CB -1.660 40.395 42.059 -0.006 0.000 0.894 150 L HN 0.423 nan 8.230 nan 0.000 0.432 151 Q N -0.631 119.116 119.800 -0.089 0.000 2.135 151 Q HA -0.218 4.119 4.340 -0.005 0.000 0.204 151 Q C 1.937 177.869 176.000 -0.114 0.000 0.981 151 Q CA 1.900 57.656 55.803 -0.078 0.000 0.856 151 Q CB -0.043 28.664 28.738 -0.051 0.000 0.902 151 Q HN 0.500 nan 8.270 nan 0.000 0.425 152 A N 0.072 122.788 122.820 -0.174 0.000 2.216 152 A HA -0.109 4.208 4.320 -0.005 0.000 0.214 152 A C 1.577 179.027 177.584 -0.224 0.000 1.160 152 A CA 0.792 52.713 52.037 -0.192 0.000 0.725 152 A CB -0.018 18.847 19.000 -0.226 0.000 0.784 152 A HN 0.396 nan 8.150 nan 0.000 0.472 153 Q N -0.530 119.117 119.800 -0.254 0.000 2.356 153 Q HA 0.129 4.466 4.340 -0.005 0.000 0.205 153 Q C 1.760 177.700 176.000 -0.099 0.000 0.901 153 Q CA 0.747 56.425 55.803 -0.208 0.000 0.938 153 Q CB -0.365 28.215 28.738 -0.263 0.000 1.081 153 Q HN 0.959 nan 8.270 nan 0.000 0.517 154 I N -2.336 118.189 120.570 -0.074 0.000 2.928 154 I HA 0.057 4.224 4.170 -0.005 0.000 0.266 154 I C 0.346 176.448 176.117 -0.024 0.000 1.234 154 I CA 0.288 61.569 61.300 -0.032 0.000 1.483 154 I CB 0.153 38.141 38.000 -0.020 0.000 1.097 154 I HN -0.142 nan 8.210 nan 0.000 0.455 155 R N 2.584 123.063 120.500 -0.035 0.000 2.589 155 R HA 0.369 4.707 4.340 -0.005 0.000 0.293 155 R C -0.314 175.969 176.300 -0.028 0.000 0.963 155 R CA -0.663 55.421 56.100 -0.026 0.000 0.905 155 R CB 1.537 31.822 30.300 -0.026 0.000 1.144 155 R HN 0.313 nan 8.270 nan 0.000 0.459 156 E N 2.083 122.270 120.200 -0.022 0.000 2.392 156 E HA 0.057 4.405 4.350 -0.005 0.000 0.259 156 E C -0.828 175.759 176.600 -0.021 0.000 1.108 156 E CA -0.517 55.870 56.400 -0.022 0.000 0.916 156 E CB 0.648 30.335 29.700 -0.022 0.000 0.989 156 E HN 0.552 nan 8.360 nan 0.000 0.432 157 E N 0.712 120.900 120.200 -0.020 0.000 2.171 157 E HA 0.553 4.900 4.350 -0.005 0.000 0.271 157 E C -0.333 176.254 176.600 -0.021 0.000 0.916 157 E CA -1.116 55.274 56.400 -0.017 0.000 0.774 157 E CB 1.623 31.319 29.700 -0.008 0.000 1.128 157 E HN 0.589 nan 8.360 nan 0.000 0.403 158 G N 0.000 108.789 108.800 -0.019 0.000 5.446 158 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 158 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 158 G CA 0.000 45.091 45.100 -0.014 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925