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 1jc5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSNEDLFICI DHVAYACPDA DEASKYYQET FGWHELHREE NPEQGVVEIM DATA SEQUENCE MAPAAKLTEH MTQVQVMAPL NDESTVAKWL AKHNGRAGLH HMAWRVDDID DATA SEQUENCE AVSATLRERG VQLLYDEPKL GTGGNRINFM HPKSGKGVLI ELTQYPK 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 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 S N 1.600 117.292 115.700 -0.013 0.000 2.562 2 S HA 0.371 4.838 4.470 -0.005 0.000 0.281 2 S C 0.312 174.901 174.600 -0.018 0.000 1.333 2 S CA -0.092 58.100 58.200 -0.014 0.000 1.052 2 S CB 0.408 63.600 63.200 -0.014 0.000 0.884 2 S HN 0.617 nan 8.310 nan 0.000 0.506 3 N N 3.238 121.926 118.700 -0.018 0.000 2.458 3 N HA 0.168 4.905 4.740 -0.005 0.000 0.258 3 N C -0.297 175.194 175.510 -0.031 0.000 1.219 3 N CA 0.199 53.234 53.050 -0.025 0.000 0.902 3 N CB 0.520 38.994 38.487 -0.020 0.000 1.076 3 N HN 0.616 nan 8.380 nan 0.000 0.455 4 E N 0.379 120.553 120.200 -0.043 0.000 2.244 4 E HA 0.266 4.613 4.350 -0.005 0.000 0.266 4 E C -1.105 175.452 176.600 -0.071 0.000 0.914 4 E CA -0.676 55.694 56.400 -0.050 0.000 0.794 4 E CB 0.891 30.562 29.700 -0.049 0.000 1.210 4 E HN 0.296 nan 8.360 nan 0.000 0.414 5 D N 2.392 122.751 120.400 -0.068 0.000 2.533 5 D HA -0.040 4.597 4.640 -0.005 0.000 0.236 5 D C 0.814 177.014 176.300 -0.167 0.000 1.137 5 D CA 0.570 54.518 54.000 -0.087 0.000 0.867 5 D CB 0.709 41.477 40.800 -0.055 0.000 1.170 5 D HN 0.428 nan 8.370 nan 0.000 0.474 6 L N 1.480 122.514 121.223 -0.316 0.000 2.375 6 L HA 0.080 4.417 4.340 -0.005 0.000 0.215 6 L C 0.415 176.850 176.870 -0.725 0.000 1.108 6 L CA 0.473 54.956 54.840 -0.594 0.000 0.830 6 L CB 0.018 41.523 42.059 -0.923 0.000 0.959 6 L HN 0.199 nan 8.230 nan 0.000 0.457 7 F N -0.994 118.944 119.950 -0.019 0.000 2.469 7 F HA 0.353 4.877 4.527 -0.005 0.000 0.332 7 F C 0.973 176.735 175.800 -0.064 0.000 1.103 7 F CA -0.835 57.142 58.000 -0.039 0.000 0.979 7 F CB 1.106 40.038 39.000 -0.114 0.000 1.137 7 F HN -0.237 nan 8.300 nan 0.000 0.463 8 I N 1.128 121.781 120.570 0.138 0.000 2.400 8 I HA -0.020 4.147 4.170 -0.005 0.000 0.248 8 I C 0.510 176.694 176.117 0.111 0.000 1.109 8 I CA 0.827 62.182 61.300 0.091 0.000 1.425 8 I CB 0.169 38.186 38.000 0.030 0.000 1.094 8 I HN 0.755 nan 8.210 nan 0.000 0.425 9 C N -1.844 117.493 119.300 0.061 0.000 3.167 9 C HA 0.363 4.819 4.460 -0.005 0.000 0.348 9 C C -0.703 174.263 174.990 -0.041 0.000 1.394 9 C CA -1.672 57.346 59.018 -0.000 0.000 1.204 9 C CB 0.156 27.956 27.740 0.099 0.000 1.467 9 C HN 0.078 nan 8.230 nan 0.000 0.446 10 I N 2.025 122.558 120.570 -0.061 0.000 2.363 10 I HA 0.162 4.329 4.170 -0.005 0.000 0.292 10 I C 1.190 177.361 176.117 0.091 0.000 1.075 10 I CA 0.589 61.908 61.300 0.032 0.000 1.333 10 I CB 0.686 38.718 38.000 0.053 0.000 1.415 10 I HN 0.862 nan 8.210 nan 0.000 0.502 11 D N 5.707 126.166 120.400 0.099 0.000 2.097 11 D HA -0.110 4.527 4.640 -0.005 0.000 0.197 11 D C 0.403 176.824 176.300 0.202 0.000 0.984 11 D CA 1.594 55.671 54.000 0.127 0.000 0.826 11 D CB 0.367 41.256 40.800 0.149 0.000 0.973 11 D HN 0.672 nan 8.370 nan 0.000 0.460 12 H N -3.557 115.623 119.070 0.183 0.000 3.037 12 H HA 0.409 4.963 4.556 -0.002 0.000 0.336 12 H C -1.632 173.767 175.328 0.118 0.000 1.323 12 H CA -1.038 55.101 56.048 0.151 0.000 1.159 12 H CB 0.348 30.190 29.762 0.133 0.000 1.882 12 H HN -0.195 nan 8.280 nan 0.000 0.535 13 V N 1.280 121.348 119.914 0.257 0.000 2.398 13 V HA 0.563 4.680 4.120 -0.005 0.000 0.286 13 V C 0.538 176.688 176.094 0.092 0.000 1.026 13 V CA -0.392 61.991 62.300 0.137 0.000 0.868 13 V CB 0.894 32.795 31.823 0.130 0.000 0.982 13 V HN 0.926 nan 8.190 nan 0.000 0.443 14 A N 4.825 127.582 122.820 -0.105 0.000 2.301 14 A HA 0.676 4.993 4.320 -0.005 0.000 0.298 14 A C -1.077 176.464 177.584 -0.073 0.000 1.185 14 A CA -0.304 51.601 52.037 -0.219 0.000 0.830 14 A CB 0.333 18.879 19.000 -0.757 0.000 1.112 14 A HN 0.894 nan 8.150 nan 0.000 0.508 15 Y N 2.603 122.796 120.300 -0.178 0.000 2.326 15 Y HA 0.567 5.113 4.550 -0.007 0.000 0.331 15 Y C -0.109 175.680 175.900 -0.184 0.000 0.962 15 Y CA -1.482 56.541 58.100 -0.127 0.000 1.167 15 Y CB 1.107 39.533 38.460 -0.058 0.000 1.148 15 Y HN 0.802 nan 8.280 nan 0.000 0.463 16 A N 6.255 128.720 122.820 -0.592 0.000 2.316 16 A HA 0.614 4.931 4.320 -0.005 0.000 0.311 16 A C -0.343 176.867 177.584 -0.623 0.000 1.339 16 A CA -0.096 51.553 52.037 -0.645 0.000 0.960 16 A CB -1.028 17.531 19.000 -0.736 0.000 1.152 16 A HN 1.002 nan 8.150 nan 0.000 0.547 17 C N 1.181 120.081 119.300 -0.666 0.000 2.667 17 C HA 0.796 5.253 4.460 -0.005 0.000 0.323 17 C C -1.875 173.012 174.990 -0.172 0.000 1.214 17 C CA -1.838 56.932 59.018 -0.412 0.000 1.721 17 C CB 1.507 28.965 27.740 -0.470 0.000 2.275 17 C HN 0.539 nan 8.230 nan 0.000 0.491 18 P HA 0.006 nan 4.420 nan 0.000 0.220 18 P C -0.066 177.212 177.300 -0.036 0.000 1.148 18 P CA 1.637 64.721 63.100 -0.027 0.000 0.803 18 P CB 0.115 31.819 31.700 0.006 0.000 0.782 19 D N -1.458 118.922 120.400 -0.034 0.000 2.421 19 D HA 0.319 4.956 4.640 -0.005 0.000 0.254 19 D C 0.749 177.036 176.300 -0.023 0.000 1.238 19 D CA -0.459 53.527 54.000 -0.024 0.000 0.919 19 D CB 1.570 42.367 40.800 -0.005 0.000 1.152 19 D HN -0.162 nan 8.370 nan 0.000 0.552 20 A N 3.936 126.729 122.820 -0.046 0.000 1.858 20 A HA -0.185 4.132 4.320 -0.005 0.000 0.216 20 A C 1.648 179.227 177.584 -0.007 0.000 1.190 20 A CA 1.397 53.407 52.037 -0.046 0.000 0.617 20 A CB -0.173 18.785 19.000 -0.070 0.000 0.827 20 A HN 0.624 nan 8.150 nan 0.000 0.443 21 D N -0.621 119.773 120.400 -0.009 0.000 2.116 21 D HA -0.229 4.408 4.640 -0.005 0.000 0.193 21 D C 1.872 178.192 176.300 0.033 0.000 0.998 21 D CA 1.742 55.745 54.000 0.006 0.000 0.836 21 D CB -0.344 40.454 40.800 -0.003 0.000 0.951 21 D HN 0.780 nan 8.370 nan 0.000 0.449 22 E N 1.121 121.340 120.200 0.032 0.000 2.012 22 E HA -0.205 4.142 4.350 -0.005 0.000 0.197 22 E C 2.150 178.817 176.600 0.112 0.000 1.007 22 E CA 1.389 57.817 56.400 0.046 0.000 0.816 22 E CB -0.099 29.615 29.700 0.024 0.000 0.762 22 E HN 0.142 nan 8.360 nan 0.000 0.451 23 A N 0.585 123.495 122.820 0.151 0.000 1.917 23 A HA -0.240 4.077 4.320 -0.005 0.000 0.219 23 A C 2.408 180.177 177.584 0.308 0.000 1.182 23 A CA 2.217 54.437 52.037 0.304 0.000 0.633 23 A CB -1.060 18.132 19.000 0.321 0.000 0.819 23 A HN 0.397 nan 8.150 nan 0.000 0.448 24 S N -0.779 115.008 115.700 0.145 0.000 2.382 24 S HA -0.167 4.300 4.470 -0.005 0.000 0.228 24 S C 2.071 176.773 174.600 0.170 0.000 1.027 24 S CA 1.571 59.841 58.200 0.116 0.000 0.991 24 S CB -0.283 62.946 63.200 0.048 0.000 0.823 24 S HN 0.507 nan 8.310 nan 0.000 0.469 25 K N 0.135 120.620 120.400 0.142 0.000 2.057 25 K HA -0.089 4.228 4.320 -0.005 0.000 0.207 25 K C 1.884 178.577 176.600 0.154 0.000 1.049 25 K CA 1.219 57.575 56.287 0.116 0.000 0.931 25 K CB -0.878 31.668 32.500 0.077 0.000 0.714 25 K HN 0.527 nan 8.250 nan 0.000 0.440 26 Y N 1.072 121.381 120.300 0.014 0.000 2.097 26 Y HA -0.272 4.273 4.550 -0.009 0.000 0.282 26 Y C 2.189 177.952 175.900 -0.229 0.000 1.152 26 Y CA 1.274 59.294 58.100 -0.134 0.000 1.136 26 Y CB -0.873 37.524 38.460 -0.104 0.000 0.975 26 Y HN 0.025 nan 8.280 nan 0.000 0.498 27 Y N 0.669 120.882 120.300 -0.143 0.000 2.256 27 Y HA -0.285 4.262 4.550 -0.006 0.000 0.288 27 Y C 2.549 178.470 175.900 0.035 0.000 1.155 27 Y CA 2.052 60.108 58.100 -0.072 0.000 1.203 27 Y CB -0.545 37.968 38.460 0.088 0.000 0.980 27 Y HN 0.330 nan 8.280 nan 0.000 0.530 28 Q N -0.732 119.172 119.800 0.174 0.000 2.089 28 Q HA -0.102 4.235 4.340 -0.005 0.000 0.195 28 Q C 2.024 178.035 176.000 0.018 0.000 0.963 28 Q CA 0.918 56.785 55.803 0.107 0.000 0.834 28 Q CB -0.077 28.710 28.738 0.081 0.000 0.906 28 Q HN 0.383 nan 8.270 nan 0.000 0.452 29 E N 0.803 120.996 120.200 -0.011 0.000 1.998 29 E HA -0.136 4.211 4.350 -0.005 0.000 0.196 29 E C 2.158 178.705 176.600 -0.089 0.000 1.003 29 E CA 1.860 58.241 56.400 -0.032 0.000 0.829 29 E CB -0.592 29.106 29.700 -0.003 0.000 0.777 29 E HN 0.303 nan 8.360 nan 0.000 0.460 30 T N 1.844 116.257 114.554 -0.235 0.000 2.590 30 T HA -0.097 4.250 4.350 -0.005 0.000 0.257 30 T C 1.867 176.420 174.700 -0.245 0.000 1.080 30 T CA 1.398 63.277 62.100 -0.369 0.000 1.180 30 T CB -0.628 67.715 68.868 -0.874 0.000 0.865 30 T HN 0.018 nan 8.240 nan 0.000 0.403 31 F N 1.672 121.456 119.950 -0.276 0.000 2.365 31 F HA 0.266 4.792 4.527 -0.003 0.000 0.300 31 F C 2.170 178.018 175.800 0.081 0.000 1.090 31 F CA 0.034 57.931 58.000 -0.171 0.000 1.408 31 F CB -1.473 37.270 39.000 -0.429 0.000 1.060 31 F HN 0.464 nan 8.300 nan 0.000 0.534 32 G N -0.916 108.013 108.800 0.214 0.000 2.198 32 G HA2 -0.307 3.650 3.960 -0.005 0.000 0.257 32 G HA3 -0.307 3.650 3.960 -0.005 0.000 0.257 32 G C -0.244 174.842 174.900 0.310 0.000 1.042 32 G CA -0.336 44.874 45.100 0.183 0.000 0.791 32 G HN 0.228 nan 8.290 nan 0.000 0.502 33 W N 0.232 121.621 121.300 0.148 0.000 2.316 33 W HA 0.655 5.309 4.660 -0.010 0.000 0.321 33 W C 0.776 177.404 176.519 0.182 0.000 1.203 33 W CA -0.630 56.867 57.345 0.253 0.000 1.214 33 W CB 0.514 30.201 29.460 0.377 0.000 1.169 33 W HN 0.274 nan 8.180 nan 0.000 0.561 34 H N 0.888 120.078 119.070 0.200 0.000 2.610 34 H HA 0.131 4.685 4.556 -0.004 0.000 0.336 34 H C -0.096 175.326 175.328 0.156 0.000 1.087 34 H CA -0.449 55.678 56.048 0.132 0.000 1.405 34 H CB 0.781 30.567 29.762 0.040 0.000 1.460 34 H HN 0.351 nan 8.280 nan 0.000 0.538 35 E N 3.697 124.029 120.200 0.221 0.000 2.229 35 E HA 0.136 4.483 4.350 -0.005 0.000 0.283 35 E C -0.148 176.537 176.600 0.142 0.000 1.030 35 E CA -0.242 56.255 56.400 0.162 0.000 0.836 35 E CB 0.514 30.276 29.700 0.104 0.000 1.068 35 E HN 0.682 nan 8.360 nan 0.000 0.401 36 L N 3.435 124.738 121.223 0.134 0.000 2.609 36 L HA 0.311 4.648 4.340 -0.005 0.000 0.230 36 L C 0.162 177.133 176.870 0.168 0.000 1.087 36 L CA -0.224 54.691 54.840 0.125 0.000 0.874 36 L CB 0.276 42.396 42.059 0.102 0.000 1.114 36 L HN 0.622 nan 8.230 nan 0.000 0.488 37 H N -0.268 118.813 119.070 0.018 0.000 3.114 37 H HA 0.460 5.018 4.556 0.003 0.000 0.325 37 H C -1.378 173.944 175.328 -0.010 0.000 1.206 37 H CA -0.836 55.211 56.048 -0.003 0.000 1.316 37 H CB 1.446 31.197 29.762 -0.019 0.000 1.981 37 H HN -0.083 nan 8.280 nan 0.000 0.527 38 R N 3.255 123.379 120.500 -0.628 0.000 2.628 38 R HA 0.505 4.842 4.340 -0.005 0.000 0.288 38 R C -1.316 174.621 176.300 -0.606 0.000 0.980 38 R CA -0.595 55.249 56.100 -0.428 0.000 0.891 38 R CB 1.731 31.901 30.300 -0.216 0.000 1.188 38 R HN 0.775 nan 8.270 nan 0.000 0.450 39 E N 1.934 121.937 120.200 -0.328 0.000 2.356 39 E HA 0.208 4.555 4.350 -0.005 0.000 0.275 39 E C -1.795 174.750 176.600 -0.092 0.000 0.904 39 E CA -0.628 55.662 56.400 -0.184 0.000 0.757 39 E CB 2.322 32.012 29.700 -0.017 0.000 1.232 39 E HN 0.556 nan 8.360 nan 0.000 0.442 40 E N 2.598 122.762 120.200 -0.060 0.000 2.241 40 E HA 0.265 4.612 4.350 -0.005 0.000 0.263 40 E C -1.661 174.924 176.600 -0.024 0.000 0.882 40 E CA -0.665 55.709 56.400 -0.044 0.000 0.769 40 E CB 1.163 30.836 29.700 -0.046 0.000 1.185 40 E HN 0.335 nan 8.360 nan 0.000 0.415 41 N N 6.077 124.765 118.700 -0.020 0.000 2.569 41 N HA 0.277 5.014 4.740 -0.005 0.000 0.254 41 N C -1.951 173.552 175.510 -0.012 0.000 1.004 41 N CA -2.038 51.006 53.050 -0.011 0.000 0.904 41 N CB 1.580 40.065 38.487 -0.003 0.000 1.165 41 N HN 0.236 nan 8.380 nan 0.000 0.513 42 P HA -0.168 nan 4.420 nan 0.000 0.215 42 P C 0.616 177.912 177.300 -0.006 0.000 1.153 42 P CA 1.151 64.245 63.100 -0.009 0.000 0.853 42 P CB 0.467 32.162 31.700 -0.008 0.000 0.788 43 E N 0.618 120.815 120.200 -0.005 0.000 2.068 43 E HA -0.238 4.109 4.350 -0.005 0.000 0.207 43 E C 2.101 178.701 176.600 -0.001 0.000 1.032 43 E CA 1.638 58.036 56.400 -0.003 0.000 0.839 43 E CB -0.785 28.913 29.700 -0.003 0.000 0.758 43 E HN 0.513 nan 8.360 nan 0.000 0.457 44 Q N -1.254 118.545 119.800 -0.001 0.000 2.408 44 Q HA 0.192 4.529 4.340 -0.005 0.000 0.205 44 Q C 0.711 176.708 176.000 -0.005 0.000 0.919 44 Q CA 0.446 56.249 55.803 0.001 0.000 0.932 44 Q CB 0.755 29.496 28.738 0.005 0.000 1.058 44 Q HN 0.425 nan 8.270 nan 0.000 0.517 45 G N 0.787 109.582 108.800 -0.009 0.000 2.272 45 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.280 45 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.280 45 G C -0.353 174.534 174.900 -0.023 0.000 1.067 45 G CA 0.162 45.254 45.100 -0.013 0.000 0.902 45 G HN 0.170 nan 8.290 nan 0.000 0.500 46 V N -0.918 118.978 119.914 -0.029 0.000 2.925 46 V HA 0.814 4.931 4.120 -0.005 0.000 0.311 46 V C -0.008 176.056 176.094 -0.049 0.000 1.104 46 V CA -0.590 61.683 62.300 -0.046 0.000 0.954 46 V CB 2.179 33.970 31.823 -0.053 0.000 1.022 46 V HN 0.929 nan 8.190 nan 0.000 0.427 47 V N 2.933 122.807 119.914 -0.066 0.000 2.540 47 V HA 0.708 4.825 4.120 -0.005 0.000 0.302 47 V C -0.692 175.350 176.094 -0.087 0.000 1.035 47 V CA 0.008 62.267 62.300 -0.069 0.000 0.873 47 V CB 1.830 33.613 31.823 -0.067 0.000 0.992 47 V HN 1.040 nan 8.190 nan 0.000 0.428 48 E N 6.393 126.544 120.200 -0.082 0.000 2.266 48 E HA 0.651 4.998 4.350 -0.005 0.000 0.268 48 E C -1.313 175.237 176.600 -0.083 0.000 0.879 48 E CA -0.691 55.657 56.400 -0.085 0.000 0.762 48 E CB 2.863 32.526 29.700 -0.061 0.000 1.199 48 E HN 0.665 nan 8.360 nan 0.000 0.422 49 I N 2.557 123.080 120.570 -0.079 0.000 2.534 49 I HA 0.290 4.457 4.170 -0.005 0.000 0.288 49 I C -0.803 175.296 176.117 -0.029 0.000 1.077 49 I CA -0.978 60.288 61.300 -0.057 0.000 1.051 49 I CB 1.511 39.475 38.000 -0.059 0.000 1.234 49 I HN 0.363 nan 8.210 nan 0.000 0.425 50 M N 6.704 126.321 119.600 0.028 0.000 2.077 50 M HA 0.441 4.918 4.480 -0.005 0.000 0.348 50 M C -0.620 175.749 176.300 0.114 0.000 1.252 50 M CA -0.285 55.050 55.300 0.058 0.000 1.096 50 M CB 0.898 33.547 32.600 0.082 0.000 1.568 50 M HN 0.380 nan 8.290 nan 0.000 0.456 51 M N 2.626 122.325 119.600 0.165 0.000 2.336 51 M HA 0.742 5.219 4.480 -0.005 0.000 0.342 51 M C -0.223 176.352 176.300 0.458 0.000 1.128 51 M CA -0.626 54.876 55.300 0.337 0.000 1.016 51 M CB 1.414 34.227 32.600 0.355 0.000 1.665 51 M HN 0.690 nan 8.290 nan 0.000 0.445 52 A N 4.723 127.694 122.820 0.253 0.000 2.413 52 A HA 0.907 5.224 4.320 -0.005 0.000 0.307 52 A C -2.136 175.025 177.584 -0.706 0.000 1.087 52 A CA -1.198 50.730 52.037 -0.182 0.000 0.750 52 A CB 1.559 20.492 19.000 -0.112 0.000 1.296 52 A HN 0.616 nan 8.150 nan 0.000 0.423 53 P HA 0.127 nan 4.420 nan 0.000 0.231 53 P C 0.433 177.406 177.300 -0.546 0.000 1.168 53 P CA 1.340 63.636 63.100 -1.340 0.000 0.779 53 P CB 0.404 31.443 31.700 -1.101 0.000 0.844 54 A N -0.797 121.738 122.820 -0.474 0.000 2.435 54 A HA 0.692 5.009 4.320 -0.005 0.000 0.296 54 A C 1.337 178.481 177.584 -0.735 0.000 1.147 54 A CA -0.001 51.731 52.037 -0.507 0.000 0.775 54 A CB 0.883 19.698 19.000 -0.309 0.000 1.340 54 A HN -0.046 nan 8.150 nan 0.000 0.427 55 A N -0.056 122.248 122.820 -0.860 0.000 1.872 55 A HA 0.161 4.478 4.320 -0.005 0.000 0.214 55 A C 0.946 178.389 177.584 -0.236 0.000 1.187 55 A CA 1.150 52.841 52.037 -0.577 0.000 0.614 55 A CB -0.213 18.606 19.000 -0.301 0.000 0.826 55 A HN 0.514 nan 8.150 nan 0.000 0.442 56 K N 0.099 120.383 120.400 -0.192 0.000 2.138 56 K HA 0.598 4.915 4.320 -0.005 0.000 0.263 56 K C -0.898 175.637 176.600 -0.108 0.000 0.965 56 K CA -0.354 55.867 56.287 -0.108 0.000 0.868 56 K CB 1.530 33.984 32.500 -0.077 0.000 1.083 56 K HN 0.272 nan 8.250 nan 0.000 0.443 57 L N 1.872 123.054 121.223 -0.067 0.000 2.395 57 L HA 0.266 4.603 4.340 -0.005 0.000 0.269 57 L C 0.844 177.686 176.870 -0.046 0.000 1.133 57 L CA -0.384 54.424 54.840 -0.053 0.000 0.812 57 L CB 1.012 43.065 42.059 -0.010 0.000 1.125 57 L HN 0.697 nan 8.230 nan 0.000 0.452 58 T N -2.395 112.133 114.554 -0.044 0.000 2.928 58 T HA 0.164 4.511 4.350 -0.005 0.000 0.284 58 T C 0.848 175.517 174.700 -0.052 0.000 1.008 58 T CA -0.790 61.288 62.100 -0.036 0.000 1.057 58 T CB 1.862 70.721 68.868 -0.016 0.000 1.018 58 T HN 0.726 nan 8.240 nan 0.000 0.493 59 E N 0.755 120.897 120.200 -0.097 0.000 2.149 59 E HA -0.336 4.011 4.350 -0.005 0.000 0.215 59 E C 0.639 177.029 176.600 -0.351 0.000 1.055 59 E CA 2.158 58.403 56.400 -0.258 0.000 0.870 59 E CB -0.233 29.236 29.700 -0.386 0.000 0.764 59 E HN 0.871 nan 8.360 nan 0.000 0.463 60 H N -1.100 117.944 119.070 -0.042 0.000 2.507 60 H HA 0.269 4.822 4.556 -0.005 0.000 0.294 60 H C -0.241 175.072 175.328 -0.025 0.000 1.064 60 H CA -0.260 55.763 56.048 -0.042 0.000 1.138 60 H CB 0.037 29.772 29.762 -0.046 0.000 1.515 60 H HN 0.135 nan 8.280 nan 0.000 0.547 61 M N 1.915 121.547 119.600 0.054 0.000 2.188 61 M HA 0.129 4.606 4.480 -0.005 0.000 0.354 61 M C -0.532 175.803 176.300 0.059 0.000 1.342 61 M CA -0.032 55.289 55.300 0.034 0.000 1.117 61 M CB 0.452 33.043 32.600 -0.015 0.000 1.670 61 M HN 0.094 nan 8.290 nan 0.000 0.466 62 T N 5.328 119.930 114.554 0.080 0.000 2.897 62 T HA 0.300 4.647 4.350 -0.005 0.000 0.294 62 T C -0.364 174.439 174.700 0.173 0.000 1.004 62 T CA -0.454 61.727 62.100 0.136 0.000 1.106 62 T CB 0.968 69.924 68.868 0.146 0.000 0.949 62 T HN 0.674 nan 8.240 nan 0.000 0.520 63 Q N 0.742 120.685 119.800 0.239 0.000 2.306 63 Q HA 0.696 5.033 4.340 -0.005 0.000 0.269 63 Q C -1.034 175.183 176.000 0.362 0.000 1.053 63 Q CA -1.080 54.899 55.803 0.292 0.000 0.879 63 Q CB 1.843 30.714 28.738 0.222 0.000 1.344 63 Q HN 0.338 nan 8.270 nan 0.000 0.464 64 V N 1.439 121.594 119.914 0.402 0.000 2.398 64 V HA 0.193 4.310 4.120 -0.005 0.000 0.286 64 V C -0.611 175.532 176.094 0.081 0.000 1.026 64 V CA -0.490 61.942 62.300 0.219 0.000 0.868 64 V CB 1.450 33.320 31.823 0.079 0.000 0.982 64 V HN 0.641 nan 8.190 nan 0.000 0.443 65 Q N 4.612 124.423 119.800 0.018 0.000 2.398 65 Q HA 0.455 4.792 4.340 -0.005 0.000 0.251 65 Q C -1.230 174.709 176.000 -0.102 0.000 0.999 65 Q CA -0.494 55.250 55.803 -0.099 0.000 0.874 65 Q CB 1.604 30.183 28.738 -0.266 0.000 1.215 65 Q HN 0.598 nan 8.270 nan 0.000 0.470 66 V N 6.188 126.036 119.914 -0.110 0.000 2.455 66 V HA 0.213 4.330 4.120 -0.005 0.000 0.273 66 V C 0.292 176.274 176.094 -0.188 0.000 1.045 66 V CA 0.268 62.486 62.300 -0.136 0.000 0.976 66 V CB 0.675 32.427 31.823 -0.118 0.000 0.993 66 V HN 0.883 nan 8.190 nan 0.000 0.475 67 M N 4.127 123.561 119.600 -0.277 0.000 2.537 67 M HA 0.841 5.318 4.480 -0.005 0.000 0.324 67 M C -0.268 175.871 176.300 -0.267 0.000 1.187 67 M CA -0.433 54.703 55.300 -0.274 0.000 0.993 67 M CB 2.231 34.603 32.600 -0.380 0.000 1.666 67 M HN 0.703 nan 8.290 nan 0.000 0.461 68 A N 2.527 125.234 122.820 -0.189 0.000 2.555 68 A HA 0.748 5.065 4.320 -0.005 0.000 0.297 68 A C -2.988 174.541 177.584 -0.093 0.000 1.060 68 A CA -1.190 50.762 52.037 -0.141 0.000 0.710 68 A CB 1.291 20.220 19.000 -0.117 0.000 1.282 68 A HN 0.489 nan 8.150 nan 0.000 0.399 69 P HA 0.254 nan 4.420 nan 0.000 0.275 69 P C -0.043 177.239 177.300 -0.030 0.000 1.228 69 P CA -0.080 62.999 63.100 -0.035 0.000 0.786 69 P CB 1.172 32.867 31.700 -0.009 0.000 0.927 70 L N 1.975 123.183 121.223 -0.025 0.000 2.554 70 L HA 0.170 4.507 4.340 -0.005 0.000 0.225 70 L C 0.796 177.659 176.870 -0.013 0.000 1.104 70 L CA 1.139 55.966 54.840 -0.021 0.000 0.866 70 L CB -0.762 41.284 42.059 -0.022 0.000 1.047 70 L HN 0.593 nan 8.230 nan 0.000 0.468 71 N N -4.513 114.182 118.700 -0.008 0.000 3.277 71 N HA 0.145 4.882 4.740 -0.005 0.000 0.278 71 N C -0.450 175.062 175.510 0.003 0.000 1.544 71 N CA -0.585 52.463 53.050 -0.003 0.000 0.869 71 N CB 0.041 38.527 38.487 -0.002 0.000 1.584 71 N HN -0.274 nan 8.380 nan 0.000 0.564 72 D N -0.844 119.559 120.400 0.006 0.000 2.328 72 D HA 0.092 4.729 4.640 -0.005 0.000 0.221 72 D C -0.198 176.111 176.300 0.015 0.000 1.072 72 D CA 0.576 54.583 54.000 0.012 0.000 0.850 72 D CB 0.278 41.085 40.800 0.011 0.000 0.922 72 D HN 0.510 nan 8.370 nan 0.000 0.516 73 E N -0.214 119.993 120.200 0.012 0.000 2.498 73 E HA 0.012 4.359 4.350 -0.005 0.000 0.203 73 E C 0.523 177.133 176.600 0.016 0.000 1.013 73 E CA -0.110 56.297 56.400 0.013 0.000 0.927 73 E CB 0.517 30.222 29.700 0.009 0.000 1.012 73 E HN 0.020 nan 8.360 nan 0.000 0.482 74 S N -0.037 115.671 115.700 0.014 0.000 2.564 74 S HA 0.025 4.492 4.470 -0.005 0.000 0.278 74 S C 1.580 176.197 174.600 0.029 0.000 1.333 74 S CA 0.072 58.279 58.200 0.012 0.000 1.048 74 S CB 1.311 64.510 63.200 -0.001 0.000 0.900 74 S HN 0.246 nan 8.310 nan 0.000 0.505 75 T N 0.653 115.223 114.554 0.027 0.000 2.803 75 T HA -0.146 4.201 4.350 -0.005 0.000 0.269 75 T C 1.608 176.362 174.700 0.090 0.000 1.052 75 T CA 1.443 63.574 62.100 0.052 0.000 1.136 75 T CB -0.919 67.969 68.868 0.032 0.000 0.864 75 T HN 0.480 nan 8.240 nan 0.000 0.467 76 V N 1.919 121.852 119.914 0.033 0.000 2.515 76 V HA 0.024 4.141 4.120 -0.005 0.000 0.250 76 V C 3.229 179.392 176.094 0.115 0.000 1.058 76 V CA 1.272 63.586 62.300 0.022 0.000 1.064 76 V CB -1.427 30.334 31.823 -0.102 0.000 0.675 76 V HN 0.694 nan 8.190 nan 0.000 0.461 77 A N 0.169 123.035 122.820 0.078 0.000 1.873 77 A HA -0.203 4.113 4.320 -0.005 0.000 0.215 77 A C 2.305 179.959 177.584 0.118 0.000 1.186 77 A CA 1.832 53.918 52.037 0.082 0.000 0.616 77 A CB -0.399 18.627 19.000 0.044 0.000 0.823 77 A HN 0.521 nan 8.150 nan 0.000 0.442 78 K N -1.662 118.809 120.400 0.117 0.000 2.009 78 K HA -0.249 4.068 4.320 -0.005 0.000 0.210 78 K C 1.831 178.527 176.600 0.160 0.000 1.049 78 K CA 1.802 58.156 56.287 0.111 0.000 0.929 78 K CB -0.375 32.184 32.500 0.098 0.000 0.714 78 K HN 0.689 nan 8.250 nan 0.000 0.440 79 W N 2.008 123.330 121.300 0.036 0.000 2.317 79 W HA -0.253 4.405 4.660 -0.004 0.000 0.318 79 W C 1.704 178.254 176.519 0.050 0.000 1.227 79 W CA 1.587 58.958 57.345 0.044 0.000 1.269 79 W CB -0.425 29.068 29.460 0.055 0.000 1.155 79 W HN -0.023 nan 8.180 nan 0.000 0.484 80 L N 0.295 121.793 121.223 0.460 0.000 2.051 80 L HA -0.309 4.028 4.340 -0.005 0.000 0.214 80 L C 2.666 179.572 176.870 0.059 0.000 1.076 80 L CA 1.653 56.666 54.840 0.288 0.000 0.758 80 L CB -1.371 40.834 42.059 0.244 0.000 0.890 80 L HN 0.213 nan 8.230 nan 0.000 0.433 81 A N -0.119 122.733 122.820 0.052 0.000 1.873 81 A HA -0.258 4.059 4.320 -0.005 0.000 0.215 81 A C 2.380 179.936 177.584 -0.046 0.000 1.186 81 A CA 1.907 53.949 52.037 0.007 0.000 0.616 81 A CB -0.478 18.533 19.000 0.018 0.000 0.823 81 A HN 0.334 nan 8.150 nan 0.000 0.442 82 K N -1.084 119.273 120.400 -0.071 0.000 2.113 82 K HA -0.218 4.098 4.320 -0.005 0.000 0.208 82 K C 0.638 177.117 176.600 -0.201 0.000 1.047 82 K CA 1.689 57.904 56.287 -0.119 0.000 0.928 82 K CB -0.210 32.222 32.500 -0.113 0.000 0.716 82 K HN 0.593 nan 8.250 nan 0.000 0.446 83 H N 1.067 119.833 119.070 -0.506 0.000 2.605 83 H HA 0.213 4.767 4.556 -0.004 0.000 0.308 83 H C -0.700 174.490 175.328 -0.231 0.000 1.080 83 H CA -0.222 55.542 56.048 -0.474 0.000 1.119 83 H CB -0.334 28.910 29.762 -0.863 0.000 1.479 83 H HN 0.225 nan 8.280 nan 0.000 0.537 84 N N 0.876 119.523 118.700 -0.090 0.000 2.667 84 N HA -0.183 4.554 4.740 -0.005 0.000 0.263 84 N C 1.221 176.731 175.510 -0.001 0.000 1.038 84 N CA 1.026 54.049 53.050 -0.045 0.000 0.749 84 N CB -1.270 37.184 38.487 -0.054 0.000 0.892 84 N HN 0.831 nan 8.380 nan 0.000 0.546 85 G N -0.242 108.569 108.800 0.018 0.000 2.219 85 G HA2 -0.390 3.567 3.960 -0.005 0.000 0.271 85 G HA3 -0.390 3.567 3.960 -0.005 0.000 0.271 85 G C 0.285 175.232 174.900 0.077 0.000 0.991 85 G CA 0.825 45.953 45.100 0.048 0.000 0.685 85 G HN 0.602 nan 8.290 nan 0.000 0.531 86 R N 0.563 121.116 120.500 0.088 0.000 2.202 86 R HA 0.560 4.897 4.340 -0.005 0.000 0.334 86 R C 0.832 177.276 176.300 0.241 0.000 1.036 86 R CA 0.264 56.446 56.100 0.137 0.000 0.878 86 R CB 1.045 31.412 30.300 0.112 0.000 1.067 86 R HN 0.390 nan 8.270 nan 0.000 0.457 87 A N 2.061 125.044 122.820 0.272 0.000 2.448 87 A HA 0.589 4.906 4.320 -0.005 0.000 0.239 87 A C 0.466 178.370 177.584 0.532 0.000 1.080 87 A CA 0.492 52.748 52.037 0.364 0.000 0.779 87 A CB 0.541 19.742 19.000 0.336 0.000 1.026 87 A HN 0.822 nan 8.150 nan 0.000 0.499 88 G N -1.013 108.177 108.800 0.649 0.000 2.338 88 G HA2 0.454 4.411 3.960 -0.005 0.000 0.295 88 G HA3 0.454 4.411 3.960 -0.005 0.000 0.295 88 G C -0.927 174.295 174.900 0.536 0.000 1.461 88 G CA -1.044 44.429 45.100 0.622 0.000 0.817 88 G HN 0.864 nan 8.290 nan 0.000 0.556 89 L N 1.770 123.224 121.223 0.385 0.000 2.640 89 L HA 0.013 4.350 4.340 -0.005 0.000 0.280 89 L C 1.678 178.657 176.870 0.180 0.000 1.229 89 L CA -0.176 54.812 54.840 0.246 0.000 0.919 89 L CB 0.362 42.530 42.059 0.183 0.000 1.168 89 L HN 0.816 nan 8.230 nan 0.000 0.496 90 H N 4.101 123.082 119.070 -0.149 0.000 2.422 90 H HA 0.134 4.688 4.556 -0.003 0.000 0.303 90 H C 0.192 175.499 175.328 -0.034 0.000 1.033 90 H CA 0.869 56.686 56.048 -0.384 0.000 1.335 90 H CB 0.750 30.083 29.762 -0.715 0.000 1.458 90 H HN 0.823 nan 8.280 nan 0.000 0.556 91 H N -1.267 117.864 119.070 0.102 0.000 2.902 91 H HA 0.283 4.836 4.556 -0.005 0.000 0.297 91 H C -1.480 173.906 175.328 0.097 0.000 1.406 91 H CA -0.975 55.120 56.048 0.078 0.000 1.134 91 H CB 1.454 31.293 29.762 0.129 0.000 1.833 91 H HN 0.200 nan 8.280 nan 0.000 0.527 92 M N 1.547 121.260 119.600 0.189 0.000 2.393 92 M HA 0.693 5.170 4.480 -0.005 0.000 0.316 92 M C -1.524 174.787 176.300 0.019 0.000 1.087 92 M CA -0.581 54.770 55.300 0.085 0.000 0.937 92 M CB 1.873 34.525 32.600 0.086 0.000 1.668 92 M HN 0.767 nan 8.290 nan 0.000 0.438 93 A N 4.183 126.966 122.820 -0.063 0.000 2.343 93 A HA 0.766 5.083 4.320 -0.005 0.000 0.316 93 A C -2.161 175.457 177.584 0.058 0.000 1.104 93 A CA -0.490 51.426 52.037 -0.200 0.000 0.768 93 A CB 0.817 19.439 19.000 -0.631 0.000 1.213 93 A HN 0.853 nan 8.150 nan 0.000 0.456 94 W N 1.712 122.903 121.300 -0.182 0.000 2.429 94 W HA 0.522 5.179 4.660 -0.006 0.000 0.314 94 W C 0.574 177.098 176.519 0.009 0.000 1.062 94 W CA -1.161 56.099 57.345 -0.141 0.000 1.211 94 W CB 0.902 30.126 29.460 -0.394 0.000 1.305 94 W HN 0.732 nan 8.180 nan 0.000 0.476 95 R N 2.372 123.013 120.500 0.235 0.000 2.438 95 R HA 0.468 4.805 4.340 -0.005 0.000 0.287 95 R C -0.429 175.995 176.300 0.206 0.000 1.077 95 R CA -0.127 56.064 56.100 0.152 0.000 1.034 95 R CB 0.853 31.142 30.300 -0.018 0.000 0.993 95 R HN 0.398 nan 8.270 nan 0.000 0.459 96 V N 0.281 120.283 119.914 0.146 0.000 2.962 96 V HA 0.283 4.400 4.120 -0.005 0.000 0.313 96 V C 0.053 176.162 176.094 0.025 0.000 1.099 96 V CA -0.790 61.566 62.300 0.094 0.000 0.971 96 V CB 1.991 33.874 31.823 0.100 0.000 1.028 96 V HN 0.819 nan 8.190 nan 0.000 0.430 97 D N 0.714 121.107 120.400 -0.012 0.000 2.213 97 D HA 0.004 4.641 4.640 -0.005 0.000 0.205 97 D C 0.285 176.585 176.300 0.000 0.000 0.961 97 D CA 1.331 55.321 54.000 -0.015 0.000 0.853 97 D CB 0.390 41.172 40.800 -0.030 0.000 0.967 97 D HN 0.799 nan 8.370 nan 0.000 0.496 98 D N -0.040 120.357 120.400 -0.006 0.000 2.336 98 D HA 0.035 4.672 4.640 -0.005 0.000 0.248 98 D C 0.815 177.117 176.300 0.004 0.000 1.326 98 D CA -0.426 53.575 54.000 0.001 0.000 0.973 98 D CB 0.541 41.334 40.800 -0.012 0.000 1.255 98 D HN 0.175 nan 8.370 nan 0.000 0.558 99 I N 2.756 123.341 120.570 0.025 0.000 2.286 99 I HA -0.213 3.954 4.170 -0.005 0.000 0.248 99 I C 1.222 177.353 176.117 0.023 0.000 1.115 99 I CA 1.167 62.488 61.300 0.034 0.000 1.392 99 I CB 0.415 38.445 38.000 0.049 0.000 1.065 99 I HN 0.302 nan 8.210 nan 0.000 0.418 100 D N 1.176 121.587 120.400 0.018 0.000 2.097 100 D HA -0.176 4.461 4.640 -0.005 0.000 0.195 100 D C 2.196 178.498 176.300 0.004 0.000 0.989 100 D CA 1.625 55.633 54.000 0.014 0.000 0.827 100 D CB -0.167 40.640 40.800 0.012 0.000 0.966 100 D HN 0.502 nan 8.370 nan 0.000 0.456 101 A N 0.879 123.695 122.820 -0.006 0.000 1.873 101 A HA -0.114 4.203 4.320 -0.005 0.000 0.215 101 A C 2.588 180.154 177.584 -0.030 0.000 1.186 101 A CA 1.139 53.165 52.037 -0.018 0.000 0.616 101 A CB -0.816 18.168 19.000 -0.026 0.000 0.823 101 A HN 0.128 nan 8.150 nan 0.000 0.442 102 V N 0.184 120.073 119.914 -0.042 0.000 2.392 102 V HA -0.235 3.882 4.120 -0.005 0.000 0.249 102 V C 2.787 178.870 176.094 -0.018 0.000 1.059 102 V CA 2.333 64.592 62.300 -0.068 0.000 1.051 102 V CB -0.780 30.984 31.823 -0.099 0.000 0.658 102 V HN 0.567 nan 8.190 nan 0.000 0.455 103 S N 0.149 115.853 115.700 0.007 0.000 2.355 103 S HA -0.142 4.325 4.470 -0.005 0.000 0.222 103 S C 2.256 176.862 174.600 0.010 0.000 1.031 103 S CA 1.344 59.556 58.200 0.020 0.000 0.993 103 S CB -0.504 62.712 63.200 0.025 0.000 0.859 103 S HN 0.656 nan 8.310 nan 0.000 0.453 104 A N 1.566 124.388 122.820 0.003 0.000 1.883 104 A HA -0.151 4.166 4.320 -0.005 0.000 0.217 104 A C 2.354 179.937 177.584 -0.001 0.000 1.186 104 A CA 2.222 54.259 52.037 0.001 0.000 0.624 104 A CB -1.525 17.474 19.000 -0.002 0.000 0.822 104 A HN 0.479 nan 8.150 nan 0.000 0.444 105 T N 0.594 115.143 114.554 -0.009 0.000 2.684 105 T HA -0.136 4.211 4.350 -0.005 0.000 0.267 105 T C 1.827 176.530 174.700 0.005 0.000 1.036 105 T CA 1.564 63.657 62.100 -0.011 0.000 1.148 105 T CB -0.469 68.379 68.868 -0.032 0.000 0.863 105 T HN 0.362 nan 8.240 nan 0.000 0.436 106 L N 0.327 121.559 121.223 0.016 0.000 2.042 106 L HA -0.142 4.194 4.340 -0.005 0.000 0.210 106 L C 2.916 179.803 176.870 0.028 0.000 1.076 106 L CA 1.472 56.338 54.840 0.043 0.000 0.749 106 L CB -0.480 41.622 42.059 0.072 0.000 0.893 106 L HN 0.197 nan 8.230 nan 0.000 0.432 107 R N -0.001 120.508 120.500 0.014 0.000 2.092 107 R HA -0.158 4.179 4.340 -0.005 0.000 0.231 107 R C 2.107 178.412 176.300 0.008 0.000 1.119 107 R CA 1.353 57.456 56.100 0.005 0.000 0.970 107 R CB -0.254 30.045 30.300 -0.001 0.000 0.864 107 R HN 0.495 nan 8.270 nan 0.000 0.440 108 E N 0.365 120.571 120.200 0.009 0.000 2.204 108 E HA -0.163 4.184 4.350 -0.005 0.000 0.195 108 E C 1.473 178.081 176.600 0.014 0.000 0.990 108 E CA 0.859 57.265 56.400 0.009 0.000 0.821 108 E CB -0.012 29.692 29.700 0.007 0.000 0.750 108 E HN 0.282 nan 8.360 nan 0.000 0.477 109 R N -0.258 120.255 120.500 0.020 0.000 2.335 109 R HA 0.116 4.453 4.340 -0.005 0.000 0.223 109 R C 0.820 177.137 176.300 0.029 0.000 0.940 109 R CA 0.453 56.570 56.100 0.027 0.000 1.086 109 R CB 0.552 30.875 30.300 0.038 0.000 1.073 109 R HN 0.242 nan 8.270 nan 0.000 0.504 110 G N 0.534 109.347 108.800 0.021 0.000 2.141 110 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.242 110 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.242 110 G C 0.163 175.073 174.900 0.018 0.000 0.982 110 G CA -0.161 44.951 45.100 0.019 0.000 0.662 110 G HN 0.140 nan 8.290 nan 0.000 0.527 111 V N 1.623 121.547 119.914 0.016 0.000 2.649 111 V HA 0.457 4.574 4.120 -0.005 0.000 0.292 111 V C 0.326 176.397 176.094 -0.038 0.000 1.055 111 V CA -0.264 62.040 62.300 0.006 0.000 1.023 111 V CB 1.682 33.520 31.823 0.026 0.000 0.992 111 V HN 0.362 nan 8.190 nan 0.000 0.480 112 Q N 4.536 124.290 119.800 -0.077 0.000 2.271 112 Q HA 0.591 4.928 4.340 -0.005 0.000 0.258 112 Q C -0.889 174.865 176.000 -0.411 0.000 0.936 112 Q CA -0.290 55.376 55.803 -0.228 0.000 0.909 112 Q CB 2.179 30.804 28.738 -0.189 0.000 1.253 112 Q HN 0.573 nan 8.270 nan 0.000 0.440 113 L N 2.550 123.517 121.223 -0.427 0.000 2.334 113 L HA 0.357 4.693 4.340 -0.005 0.000 0.276 113 L C 1.611 178.215 176.870 -0.444 0.000 1.014 113 L CA -0.593 54.043 54.840 -0.340 0.000 0.815 113 L CB 1.574 43.557 42.059 -0.126 0.000 1.268 113 L HN 0.533 nan 8.230 nan 0.000 0.428 114 L N 1.807 122.865 121.223 -0.275 0.000 2.012 114 L HA -0.114 4.223 4.340 -0.005 0.000 0.210 114 L C -0.199 176.556 176.870 -0.191 0.000 1.073 114 L CA 1.584 56.305 54.840 -0.199 0.000 0.748 114 L CB 0.133 41.901 42.059 -0.486 0.000 0.891 114 L HN 0.448 nan 8.230 nan 0.000 0.431 115 Y N -1.024 119.328 120.300 0.087 0.000 2.409 115 Y HA 0.207 4.753 4.550 -0.006 0.000 0.339 115 Y C 0.754 176.672 175.900 0.030 0.000 1.033 115 Y CA -1.449 56.690 58.100 0.066 0.000 1.094 115 Y CB 0.893 39.403 38.460 0.084 0.000 1.210 115 Y HN -0.115 nan 8.280 nan 0.000 0.456 116 D N 0.529 121.044 120.400 0.191 0.000 2.178 116 D HA -0.074 4.563 4.640 -0.005 0.000 0.202 116 D C 0.150 176.509 176.300 0.098 0.000 0.974 116 D CA 1.478 55.539 54.000 0.102 0.000 0.841 116 D CB 0.379 41.224 40.800 0.076 0.000 0.953 116 D HN 0.539 nan 8.370 nan 0.000 0.478 117 E N -1.078 119.195 120.200 0.121 0.000 2.288 117 E HA 0.400 4.747 4.350 -0.005 0.000 0.268 117 E C -2.614 174.047 176.600 0.102 0.000 0.885 117 E CA -2.568 53.880 56.400 0.082 0.000 0.767 117 E CB 1.789 31.513 29.700 0.039 0.000 1.220 117 E HN -0.243 nan 8.360 nan 0.000 0.427 118 P HA 0.098 nan 4.420 nan 0.000 0.266 118 P C -1.045 176.263 177.300 0.013 0.000 1.195 118 P CA -0.079 63.070 63.100 0.082 0.000 0.768 118 P CB 0.551 32.284 31.700 0.055 0.000 0.838 119 K N 1.796 122.196 120.400 -0.000 0.000 2.139 119 K HA 0.530 4.847 4.320 -0.005 0.000 0.243 119 K C -0.757 175.831 176.600 -0.020 0.000 0.983 119 K CA -0.820 55.405 56.287 -0.102 0.000 0.890 119 K CB 0.393 32.745 32.500 -0.246 0.000 1.090 119 K HN 0.218 nan 8.250 nan 0.000 0.445 120 L N 1.669 122.874 121.223 -0.030 0.000 2.281 120 L HA 0.457 4.794 4.340 -0.005 0.000 0.285 120 L C 0.280 177.158 176.870 0.013 0.000 1.074 120 L CA 0.587 55.422 54.840 -0.007 0.000 0.817 120 L CB 0.694 42.744 42.059 -0.016 0.000 1.168 120 L HN 0.709 nan 8.230 nan 0.000 0.434 121 G N 2.125 110.939 108.800 0.023 0.000 2.702 121 G HA2 0.469 4.426 3.960 -0.005 0.000 0.254 121 G HA3 0.469 4.426 3.960 -0.005 0.000 0.254 121 G C -0.568 174.338 174.900 0.010 0.000 1.380 121 G CA 0.019 45.142 45.100 0.039 0.000 1.042 121 G HN 0.647 nan 8.290 nan 0.000 0.557 122 T N -2.857 111.701 114.554 0.007 0.000 2.919 122 T HA 0.420 4.767 4.350 -0.005 0.000 0.302 122 T C 1.421 176.061 174.700 -0.100 0.000 1.031 122 T CA 0.861 62.947 62.100 -0.023 0.000 1.127 122 T CB 0.997 69.862 68.868 -0.004 0.000 0.952 122 T HN 2.195 nan 8.240 nan 0.000 0.540 123 G N 1.514 110.239 108.800 -0.126 0.000 2.189 123 G HA2 0.058 4.015 3.960 -0.005 0.000 0.267 123 G HA3 0.058 4.015 3.960 -0.005 0.000 0.267 123 G C 1.057 175.873 174.900 -0.139 0.000 0.975 123 G CA 0.530 45.516 45.100 -0.189 0.000 0.644 123 G HN 2.466 nan 8.290 nan 0.000 0.537 124 G N -1.338 107.410 108.800 -0.087 0.000 2.159 124 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.227 124 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.227 124 G C 0.091 174.963 174.900 -0.047 0.000 0.986 124 G CA 0.555 45.620 45.100 -0.058 0.000 0.651 124 G HN 1.093 nan 8.290 nan 0.000 0.523 125 N N 0.106 118.771 118.700 -0.059 0.000 2.453 125 N HA 0.446 5.183 4.740 -0.005 0.000 0.253 125 N C 0.426 175.949 175.510 0.022 0.000 1.252 125 N CA -0.013 53.030 53.050 -0.011 0.000 0.917 125 N CB 0.370 38.856 38.487 -0.000 0.000 1.117 125 N HN 0.276 nan 8.380 nan 0.000 0.442 126 R N 1.708 122.236 120.500 0.046 0.000 2.393 126 R HA 0.535 4.871 4.340 -0.005 0.000 0.310 126 R C -0.308 176.020 176.300 0.047 0.000 0.968 126 R CA -0.521 55.604 56.100 0.041 0.000 0.867 126 R CB 0.874 31.199 30.300 0.041 0.000 1.124 126 R HN 0.581 nan 8.270 nan 0.000 0.450 127 I N -1.300 119.296 120.570 0.044 0.000 3.174 127 I HA 0.655 4.822 4.170 -0.005 0.000 0.313 127 I C -1.108 175.049 176.117 0.066 0.000 1.155 127 I CA -0.976 60.325 61.300 0.001 0.000 0.977 127 I CB 2.858 40.827 38.000 -0.051 0.000 1.248 127 I HN 0.451 nan 8.210 nan 0.000 0.453 128 N N 0.886 119.530 118.700 -0.093 0.000 3.185 128 N HA 0.566 5.303 4.740 -0.005 0.000 0.238 128 N C -2.172 173.136 175.510 -0.338 0.000 1.451 128 N CA -0.362 52.727 53.050 0.065 0.000 0.888 128 N CB 2.097 40.651 38.487 0.112 0.000 1.413 128 N HN 0.620 nan 8.380 nan 0.000 0.511 129 F N 0.489 120.344 119.950 -0.157 0.000 2.588 129 F HA 0.579 5.102 4.527 -0.007 0.000 0.314 129 F C 0.348 176.048 175.800 -0.167 0.000 1.069 129 F CA -0.646 57.245 58.000 -0.183 0.000 0.931 129 F CB 1.618 40.481 39.000 -0.229 0.000 1.260 129 F HN 0.150 nan 8.300 nan 0.000 0.465 130 M N 2.303 121.916 119.600 0.022 0.000 2.111 130 M HA 0.269 4.746 4.480 -0.005 0.000 0.351 130 M C -0.403 175.929 176.300 0.053 0.000 1.214 130 M CA -0.281 55.004 55.300 -0.025 0.000 1.120 130 M CB 0.178 32.725 32.600 -0.087 0.000 1.443 130 M HN 0.586 nan 8.290 nan 0.000 0.429 131 H N 3.527 122.571 119.070 -0.043 0.000 3.198 131 H HA -0.149 4.403 4.556 -0.005 0.000 0.296 131 H C -1.541 173.760 175.328 -0.045 0.000 0.935 131 H CA -0.565 55.453 56.048 -0.050 0.000 1.365 131 H CB 0.127 29.865 29.762 -0.039 0.000 1.267 131 H HN 0.465 nan 8.280 nan 0.000 0.572 132 P HA -0.281 nan 4.420 nan 0.000 0.220 132 P C 1.306 178.618 177.300 0.020 0.000 1.155 132 P CA 1.596 64.700 63.100 0.008 0.000 0.880 132 P CB 0.226 31.913 31.700 -0.022 0.000 0.790 133 K N -0.959 119.461 120.400 0.033 0.000 2.283 133 K HA 0.018 4.335 4.320 -0.005 0.000 0.202 133 K C 2.038 178.663 176.600 0.042 0.000 1.048 133 K CA 1.102 57.410 56.287 0.035 0.000 0.948 133 K CB -0.546 31.978 32.500 0.040 0.000 0.742 133 K HN 0.179 nan 8.250 nan 0.000 0.458 134 S N -0.320 115.412 115.700 0.054 0.000 2.404 134 S HA 0.004 4.470 4.470 -0.005 0.000 0.223 134 S C 1.926 176.530 174.600 0.006 0.000 1.040 134 S CA 0.871 59.092 58.200 0.035 0.000 0.957 134 S CB 0.121 63.340 63.200 0.031 0.000 0.826 134 S HN 0.477 nan 8.310 nan 0.000 0.491 135 G N 0.769 109.557 108.800 -0.020 0.000 2.650 135 G HA2 0.027 3.984 3.960 -0.005 0.000 0.214 135 G HA3 0.027 3.984 3.960 -0.005 0.000 0.214 135 G C -0.048 174.840 174.900 -0.020 0.000 1.136 135 G CA -0.087 44.970 45.100 -0.072 0.000 0.789 135 G HN 0.379 nan 8.290 nan 0.000 0.536 136 K N -1.023 119.381 120.400 0.007 0.000 5.422 136 K HA -0.175 4.142 4.320 -0.005 0.000 0.441 136 K C 1.231 177.844 176.600 0.022 0.000 1.132 136 K CA 0.224 56.524 56.287 0.021 0.000 1.304 136 K CB -1.551 30.969 32.500 0.033 0.000 1.710 136 K HN 1.052 nan 8.250 nan 0.000 0.405 137 G N -0.590 108.221 108.800 0.019 0.000 2.284 137 G HA2 -0.332 3.625 3.960 -0.005 0.000 0.261 137 G HA3 -0.332 3.625 3.960 -0.005 0.000 0.261 137 G C 0.083 175.004 174.900 0.035 0.000 0.997 137 G CA 0.349 45.464 45.100 0.026 0.000 0.621 137 G HN 0.737 nan 8.290 nan 0.000 0.534 138 V N 0.828 120.756 119.914 0.023 0.000 2.715 138 V HA 0.807 4.924 4.120 -0.005 0.000 0.310 138 V C -0.153 175.933 176.094 -0.012 0.000 1.054 138 V CA -0.848 61.466 62.300 0.022 0.000 0.928 138 V CB 1.732 33.568 31.823 0.021 0.000 1.007 138 V HN 0.819 nan 8.190 nan 0.000 0.437 139 L N 7.494 128.717 121.223 -0.001 0.000 2.278 139 L HA 0.577 4.914 4.340 -0.005 0.000 0.287 139 L C -0.479 176.372 176.870 -0.030 0.000 1.072 139 L CA 0.549 55.381 54.840 -0.013 0.000 0.819 139 L CB 0.478 42.514 42.059 -0.037 0.000 1.176 139 L HN 0.571 nan 8.230 nan 0.000 0.435 140 I N 4.595 125.086 120.570 -0.132 0.000 2.412 140 I HA 0.401 4.568 4.170 -0.005 0.000 0.296 140 I C -0.054 175.881 176.117 -0.304 0.000 0.987 140 I CA -0.579 60.505 61.300 -0.360 0.000 1.180 140 I CB 1.753 39.291 38.000 -0.769 0.000 1.340 140 I HN 0.610 nan 8.210 nan 0.000 0.455 141 E N 6.285 126.259 120.200 -0.377 0.000 2.214 141 E HA 0.573 4.920 4.350 -0.005 0.000 0.274 141 E C -1.490 174.884 176.600 -0.377 0.000 0.977 141 E CA -0.725 55.350 56.400 -0.543 0.000 0.827 141 E CB 1.631 30.976 29.700 -0.592 0.000 1.130 141 E HN 0.483 nan 8.360 nan 0.000 0.394 142 L N 2.843 123.881 121.223 -0.309 0.000 2.307 142 L HA 0.451 4.788 4.340 -0.005 0.000 0.284 142 L C -0.538 176.302 176.870 -0.051 0.000 1.023 142 L CA -0.547 54.261 54.840 -0.053 0.000 0.810 142 L CB 1.955 44.030 42.059 0.026 0.000 1.231 142 L HN 0.524 nan 8.230 nan 0.000 0.423 143 T N 2.448 117.042 114.554 0.067 0.000 2.879 143 T HA 0.303 4.649 4.350 -0.005 0.000 0.290 143 T C -0.868 173.939 174.700 0.177 0.000 0.993 143 T CA -0.563 61.605 62.100 0.114 0.000 0.975 143 T CB 2.062 71.035 68.868 0.175 0.000 0.981 143 T HN 0.495 nan 8.240 nan 0.000 0.439 144 Q N 2.740 122.645 119.800 0.175 0.000 2.331 144 Q HA 0.384 4.720 4.340 -0.005 0.000 0.267 144 Q C -1.259 174.914 176.000 0.289 0.000 1.006 144 Q CA -0.769 55.147 55.803 0.188 0.000 0.818 144 Q CB 1.033 29.837 28.738 0.109 0.000 1.276 144 Q HN 0.566 nan 8.270 nan 0.000 0.450 145 Y N 4.336 124.651 120.300 0.025 0.000 2.411 145 Y HA 0.140 4.688 4.550 -0.004 0.000 0.333 145 Y C -1.762 174.141 175.900 0.005 0.000 1.186 145 Y CA -2.130 55.978 58.100 0.013 0.000 1.381 145 Y CB 0.163 38.626 38.460 0.006 0.000 1.273 145 Y HN 0.459 nan 8.280 nan 0.000 0.546 146 P HA 0.123 nan 4.420 nan 0.000 0.266 146 P C -0.908 176.421 177.300 0.049 0.000 1.215 146 P CA 0.150 63.272 63.100 0.038 0.000 0.763 146 P CB 0.790 32.481 31.700 -0.015 0.000 0.806 147 K N 0.000 120.427 120.400 0.045 0.000 2.780 147 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 147 K CA 0.000 56.309 56.287 0.036 0.000 0.838 147 K CB 0.000 32.528 32.500 0.047 0.000 1.064 147 K HN 0.000 nan 8.250 nan 0.000 0.543