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 2vvo_1_E DATA FIRST_RESID 3 DATA SEQUENCE GMRVYLGADH AGYELKQRII EHLKQTGHEP IDCGALRYDA DDDYPAFCIA DATA SEQUENCE AATRTVADPG SLGIVLGGSG NGEQIAANKV PGARCALAWS VQTAALAREH DATA SEQUENCE NNAQLIGIGG RMHTVAEALA IVDAFVTTPW SKAQRHQRRI DILAEYERTH DATA SEQUENCE EAPPVP 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.958 174.900 0.097 0.000 0.946 3 G CA 0.000 45.068 45.100 -0.053 0.000 0.502 4 M N 1.732 121.529 119.600 0.329 0.000 2.211 4 M HA 0.372 4.852 4.480 -0.000 0.000 0.356 4 M C 0.714 177.056 176.300 0.070 0.000 1.216 4 M CA -0.643 54.742 55.300 0.142 0.000 1.134 4 M CB 1.199 33.809 32.600 0.017 0.000 1.564 4 M HN 0.629 nan 8.290 nan 0.000 0.463 5 R N 1.964 122.457 120.500 -0.012 0.000 2.389 5 R HA 0.485 4.825 4.340 -0.000 0.000 0.295 5 R C -1.486 174.728 176.300 -0.144 0.000 1.075 5 R CA -0.172 55.864 56.100 -0.107 0.000 1.005 5 R CB 0.538 30.753 30.300 -0.141 0.000 0.987 5 R HN 0.540 nan 8.270 nan 0.000 0.452 6 V N 6.193 125.984 119.914 -0.204 0.000 2.447 6 V HA 0.237 4.357 4.120 -0.000 0.000 0.292 6 V C -1.123 174.862 176.094 -0.181 0.000 1.021 6 V CA -0.835 61.399 62.300 -0.111 0.000 0.850 6 V CB 1.166 32.968 31.823 -0.036 0.000 1.005 6 V HN 0.684 nan 8.190 nan 0.000 0.426 7 Y N 5.191 125.526 120.300 0.059 0.000 2.359 7 Y HA 0.580 5.130 4.550 -0.000 0.000 0.334 7 Y C 0.033 175.967 175.900 0.056 0.000 1.058 7 Y CA -0.228 57.905 58.100 0.056 0.000 1.244 7 Y CB 1.010 39.504 38.460 0.057 0.000 1.187 7 Y HN 0.468 nan 8.280 nan 0.000 0.510 8 L N 3.033 124.358 121.223 0.170 0.000 2.346 8 L HA 0.828 5.168 4.340 -0.000 0.000 0.274 8 L C 0.294 177.237 176.870 0.121 0.000 1.007 8 L CA -0.378 54.528 54.840 0.110 0.000 0.818 8 L CB 2.075 44.163 42.059 0.048 0.000 1.284 8 L HN 0.748 nan 8.230 nan 0.000 0.424 9 G N 1.290 110.152 108.800 0.103 0.000 2.687 9 G HA2 0.824 4.784 3.960 -0.000 0.000 0.301 9 G HA3 0.824 4.784 3.960 -0.000 0.000 0.301 9 G C -1.765 173.175 174.900 0.067 0.000 1.416 9 G CA -0.362 44.818 45.100 0.133 0.000 1.005 9 G HN 0.791 nan 8.290 nan 0.000 0.509 10 A N 2.142 124.945 122.820 -0.027 0.000 2.549 10 A HA 0.774 5.094 4.320 -0.000 0.000 0.297 10 A C -0.577 176.847 177.584 -0.267 0.000 1.061 10 A CA -0.676 51.315 52.037 -0.077 0.000 0.690 10 A CB 1.756 20.721 19.000 -0.058 0.000 1.287 10 A HN 0.855 nan 8.150 nan 0.000 0.402 11 D N 0.156 120.493 120.400 -0.106 0.000 2.478 11 D HA 0.135 4.775 4.640 -0.000 0.000 0.274 11 D C 1.425 177.633 176.300 -0.155 0.000 1.234 11 D CA 0.297 54.211 54.000 -0.143 0.000 1.069 11 D CB -0.139 40.663 40.800 0.003 0.000 1.113 11 D HN 0.725 nan 8.370 nan 0.000 0.571 12 H N -1.237 117.787 119.070 -0.076 0.000 2.390 12 H HA -0.143 4.413 4.556 -0.000 0.000 0.298 12 H C 1.480 176.904 175.328 0.160 0.000 1.106 12 H CA 1.779 57.754 56.048 -0.122 0.000 1.297 12 H CB -0.696 28.783 29.762 -0.472 0.000 1.375 12 H HN 0.443 nan 8.280 nan 0.000 0.509 13 A N 0.935 123.609 122.820 -0.243 0.000 2.119 13 A HA 0.116 4.436 4.320 -0.000 0.000 0.217 13 A C 2.607 180.208 177.584 0.028 0.000 1.153 13 A CA 0.949 52.978 52.037 -0.013 0.000 0.692 13 A CB -0.606 18.311 19.000 -0.138 0.000 0.799 13 A HN 0.617 nan 8.150 nan 0.000 0.458 14 G N -2.752 106.048 108.800 -0.001 0.000 3.044 14 G HA2 0.120 4.080 3.960 -0.000 0.000 0.223 14 G HA3 0.120 4.080 3.960 -0.000 0.000 0.223 14 G C 1.124 176.055 174.900 0.052 0.000 1.123 14 G CA 0.583 45.691 45.100 0.013 0.000 0.765 14 G HN 0.464 nan 8.290 nan 0.000 0.546 15 Y N 1.761 122.066 120.300 0.009 0.000 2.097 15 Y HA -0.151 4.399 4.550 -0.000 0.000 0.282 15 Y C 2.588 178.509 175.900 0.035 0.000 1.152 15 Y CA 2.110 60.223 58.100 0.022 0.000 1.136 15 Y CB 0.217 38.744 38.460 0.111 0.000 0.975 15 Y HN 0.152 nan 8.280 nan 0.000 0.498 16 E N 0.057 120.283 120.200 0.044 0.000 2.072 16 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 16 E C 2.218 178.756 176.600 -0.104 0.000 0.985 16 E CA 1.169 57.532 56.400 -0.062 0.000 0.801 16 E CB -0.754 28.979 29.700 0.055 0.000 0.750 16 E HN 0.475 nan 8.360 nan 0.000 0.452 17 L N 1.938 123.131 121.223 -0.051 0.000 2.042 17 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 17 L C 2.357 179.177 176.870 -0.084 0.000 1.076 17 L CA 1.945 56.754 54.840 -0.052 0.000 0.749 17 L CB -0.528 41.518 42.059 -0.022 0.000 0.893 17 L HN 0.003 nan 8.230 nan 0.000 0.432 18 K N -1.327 119.004 120.400 -0.115 0.000 2.063 18 K HA -0.236 4.084 4.320 -0.000 0.000 0.208 18 K C 2.039 178.550 176.600 -0.149 0.000 1.048 18 K CA 1.642 57.854 56.287 -0.124 0.000 0.928 18 K CB -0.087 32.328 32.500 -0.141 0.000 0.713 18 K HN 0.377 nan 8.250 nan 0.000 0.442 19 Q N 0.620 120.274 119.800 -0.243 0.000 2.084 19 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 19 Q C 2.193 178.135 176.000 -0.097 0.000 0.978 19 Q CA 1.619 57.299 55.803 -0.205 0.000 0.844 19 Q CB -0.291 28.278 28.738 -0.283 0.000 0.898 19 Q HN 0.387 nan 8.270 nan 0.000 0.426 20 R N 0.077 120.529 120.500 -0.079 0.000 2.081 20 R HA -0.020 4.320 4.340 -0.000 0.000 0.235 20 R C 2.439 178.744 176.300 0.008 0.000 1.131 20 R CA 1.041 57.123 56.100 -0.030 0.000 0.960 20 R CB -0.334 29.943 30.300 -0.038 0.000 0.856 20 R HN 0.229 nan 8.270 nan 0.000 0.436 21 I N 0.413 120.977 120.570 -0.009 0.000 2.315 21 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 21 I C 2.117 178.267 176.117 0.055 0.000 1.117 21 I CA 1.263 62.582 61.300 0.032 0.000 1.404 21 I CB -0.176 37.823 38.000 -0.002 0.000 1.071 21 I HN 0.136 nan 8.210 nan 0.000 0.419 22 I N 0.683 121.258 120.570 0.009 0.000 2.179 22 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 22 I C 2.671 178.802 176.117 0.024 0.000 1.088 22 I CA 1.588 62.893 61.300 0.008 0.000 1.357 22 I CB -0.446 37.543 38.000 -0.020 0.000 1.051 22 I HN 0.326 nan 8.210 nan 0.000 0.409 23 E N 0.869 121.083 120.200 0.025 0.000 2.049 23 E HA -0.384 3.966 4.350 -0.000 0.000 0.198 23 E C 2.200 178.837 176.600 0.061 0.000 1.007 23 E CA 2.181 58.602 56.400 0.034 0.000 0.809 23 E CB -0.328 29.390 29.700 0.031 0.000 0.749 23 E HN 0.586 nan 8.360 nan 0.000 0.450 24 H N 0.061 119.131 119.070 0.000 0.000 2.421 24 H HA -0.030 4.526 4.556 -0.000 0.000 0.298 24 H C 2.079 177.434 175.328 0.045 0.000 1.087 24 H CA 1.803 57.860 56.048 0.015 0.000 1.330 24 H CB -0.063 29.704 29.762 0.008 0.000 1.388 24 H HN 0.190 nan 8.280 nan 0.000 0.526 25 L N -0.142 121.106 121.223 0.041 0.000 2.068 25 L HA -0.092 4.248 4.340 -0.000 0.000 0.204 25 L C 2.498 179.391 176.870 0.039 0.000 1.076 25 L CA 1.170 56.045 54.840 0.058 0.000 0.753 25 L CB -0.301 41.801 42.059 0.072 0.000 0.910 25 L HN 0.216 nan 8.230 nan 0.000 0.439 26 K N 0.002 120.407 120.400 0.008 0.000 2.044 26 K HA -0.258 4.062 4.320 -0.000 0.000 0.210 26 K C 2.072 178.641 176.600 -0.052 0.000 1.049 26 K CA 1.714 57.992 56.287 -0.016 0.000 0.927 26 K CB -0.140 32.352 32.500 -0.012 0.000 0.713 26 K HN 0.376 nan 8.250 nan 0.000 0.443 27 Q N -0.453 119.304 119.800 -0.072 0.000 2.378 27 Q HA -0.054 4.286 4.340 -0.000 0.000 0.205 27 Q C 1.188 177.103 176.000 -0.143 0.000 0.954 27 Q CA 1.363 57.110 55.803 -0.093 0.000 0.901 27 Q CB 0.341 29.034 28.738 -0.074 0.000 0.981 27 Q HN 0.411 nan 8.270 nan 0.000 0.483 28 T N -4.229 110.214 114.554 -0.186 0.000 3.134 28 T HA 0.404 4.754 4.350 -0.000 0.000 0.260 28 T C 1.056 175.583 174.700 -0.287 0.000 1.027 28 T CA 0.230 62.212 62.100 -0.197 0.000 0.913 28 T CB 0.856 69.593 68.868 -0.219 0.000 1.046 28 T HN 0.311 nan 8.240 nan 0.000 0.553 29 G N 1.230 109.873 108.800 -0.263 0.000 2.144 29 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.218 29 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.218 29 G C -0.092 174.560 174.900 -0.412 0.000 0.988 29 G CA -0.225 44.678 45.100 -0.327 0.000 0.659 29 G HN 0.676 nan 8.290 nan 0.000 0.522 30 H N -0.183 118.845 119.070 -0.070 0.000 2.585 30 H HA 0.613 5.169 4.556 -0.000 0.000 0.338 30 H C -0.214 175.077 175.328 -0.063 0.000 1.295 30 H CA -0.399 55.612 56.048 -0.062 0.000 1.356 30 H CB 1.396 31.124 29.762 -0.057 0.000 1.736 30 H HN 0.264 nan 8.280 nan 0.000 0.629 31 E N 2.454 122.699 120.200 0.075 0.000 2.489 31 E HA 0.226 4.576 4.350 -0.000 0.000 0.232 31 E C -2.653 173.913 176.600 -0.057 0.000 0.990 31 E CA -2.030 54.363 56.400 -0.011 0.000 0.768 31 E CB 0.924 30.600 29.700 -0.040 0.000 1.270 31 E HN 0.294 nan 8.360 nan 0.000 0.423 32 P HA 0.204 nan 4.420 nan 0.000 0.280 32 P C -0.390 176.861 177.300 -0.082 0.000 1.244 32 P CA -0.067 62.998 63.100 -0.058 0.000 0.784 32 P CB 1.169 32.860 31.700 -0.015 0.000 0.913 33 I N 2.494 122.989 120.570 -0.126 0.000 2.418 33 I HA 0.220 4.390 4.170 -0.000 0.000 0.287 33 I C 0.218 176.360 176.117 0.041 0.000 1.008 33 I CA -0.643 60.612 61.300 -0.075 0.000 1.104 33 I CB 1.777 39.655 38.000 -0.203 0.000 1.264 33 I HN 0.178 nan 8.210 nan 0.000 0.438 34 D N 5.587 126.024 120.400 0.061 0.000 2.339 34 D HA 0.171 4.811 4.640 -0.000 0.000 0.241 34 D C 0.426 176.804 176.300 0.130 0.000 1.183 34 D CA -0.260 53.789 54.000 0.082 0.000 0.859 34 D CB 1.184 42.017 40.800 0.054 0.000 1.067 34 D HN 0.542 nan 8.370 nan 0.000 0.484 35 C N 3.203 122.602 119.300 0.165 0.000 2.626 35 C HA 0.540 5.000 4.460 -0.000 0.000 0.266 35 C C 1.194 176.331 174.990 0.246 0.000 1.317 35 C CA 0.296 59.434 59.018 0.200 0.000 1.716 35 C CB -1.372 26.496 27.740 0.214 0.000 1.819 35 C HN 0.848 nan 8.230 nan 0.000 0.578 36 G N 0.322 109.226 108.800 0.173 0.000 2.619 36 G HA2 0.346 4.306 3.960 -0.000 0.000 0.686 36 G HA3 0.346 4.306 3.960 -0.000 0.000 0.686 36 G C -0.432 174.318 174.900 -0.250 0.000 1.256 36 G CA -0.523 44.645 45.100 0.114 0.000 0.826 36 G HN 0.826 nan 8.290 nan 0.000 0.619 37 A N -0.386 121.955 122.820 -0.800 0.000 2.462 37 A HA 0.634 4.954 4.320 -0.000 0.000 0.243 37 A C 1.472 179.080 177.584 0.040 0.000 1.076 37 A CA 0.456 52.202 52.037 -0.486 0.000 0.773 37 A CB 0.276 18.915 19.000 -0.602 0.000 1.010 37 A HN 1.386 nan 8.150 nan 0.000 0.493 38 L N 1.320 122.604 121.223 0.102 0.000 2.592 38 L HA 0.201 4.541 4.340 -0.000 0.000 0.227 38 L C 1.096 178.086 176.870 0.201 0.000 1.127 38 L CA 0.239 55.194 54.840 0.192 0.000 0.884 38 L CB -0.570 41.567 42.059 0.130 0.000 1.065 38 L HN 0.879 nan 8.230 nan 0.000 0.457 39 R N -1.978 118.512 120.500 -0.017 0.000 2.739 39 R HA 0.247 4.587 4.340 -0.000 0.000 0.271 39 R C -1.387 174.474 176.300 -0.732 0.000 1.010 39 R CA -0.857 55.072 56.100 -0.286 0.000 0.897 39 R CB 0.878 31.119 30.300 -0.098 0.000 1.236 39 R HN -0.170 nan 8.270 nan 0.000 0.466 40 Y N 2.038 121.751 120.300 -0.979 0.000 2.537 40 Y HA 0.161 4.711 4.550 -0.000 0.000 0.339 40 Y C -0.774 174.959 175.900 -0.278 0.000 1.066 40 Y CA 0.526 58.231 58.100 -0.658 0.000 1.357 40 Y CB 0.738 38.940 38.460 -0.430 0.000 1.175 40 Y HN 0.672 nan 8.280 nan 0.000 0.525 41 D N 5.278 125.293 120.400 -0.641 0.000 2.473 41 D HA 0.293 4.933 4.640 -0.000 0.000 0.253 41 D C 0.483 176.375 176.300 -0.679 0.000 1.233 41 D CA 0.006 53.730 54.000 -0.461 0.000 0.908 41 D CB 1.451 42.131 40.800 -0.200 0.000 1.170 41 D HN 0.711 nan 8.370 nan 0.000 0.558 42 A N 3.543 125.898 122.820 -0.775 0.000 2.084 42 A HA -0.165 4.155 4.320 -0.000 0.000 0.221 42 A C 1.240 178.299 177.584 -0.874 0.000 1.161 42 A CA 1.368 52.919 52.037 -0.809 0.000 0.653 42 A CB 0.021 18.863 19.000 -0.263 0.000 0.802 42 A HN 0.569 nan 8.150 nan 0.000 0.457 43 D N -0.171 119.953 120.400 -0.459 0.000 2.398 43 D HA 0.049 4.689 4.640 -0.000 0.000 0.210 43 D C -0.149 176.099 176.300 -0.086 0.000 1.094 43 D CA 0.145 53.988 54.000 -0.261 0.000 0.839 43 D CB -0.055 40.662 40.800 -0.139 0.000 0.963 43 D HN 0.663 nan 8.370 nan 0.000 0.506 44 D N 0.564 120.963 120.400 -0.002 0.000 2.361 44 D HA 0.043 4.683 4.640 -0.000 0.000 0.239 44 D C -0.148 176.326 176.300 0.290 0.000 1.200 44 D CA 0.061 54.169 54.000 0.180 0.000 0.915 44 D CB 0.899 41.843 40.800 0.239 0.000 1.170 44 D HN -0.284 nan 8.370 nan 0.000 0.444 45 D N 0.127 120.659 120.400 0.220 0.000 2.425 45 D HA 0.070 4.710 4.640 -0.000 0.000 0.240 45 D C 0.611 176.966 176.300 0.091 0.000 1.080 45 D CA -0.477 53.570 54.000 0.079 0.000 0.836 45 D CB 0.762 41.516 40.800 -0.077 0.000 1.125 45 D HN 0.533 nan 8.370 nan 0.000 0.525 46 Y N 2.329 122.730 120.300 0.170 0.000 2.193 46 Y HA -0.059 4.491 4.550 -0.000 0.000 0.285 46 Y C -1.114 174.866 175.900 0.134 0.000 1.166 46 Y CA 0.868 59.096 58.100 0.212 0.000 1.181 46 Y CB -1.994 36.523 38.460 0.096 0.000 0.976 46 Y HN 0.260 nan 8.280 nan 0.000 0.520 47 P HA -0.230 nan 4.420 nan 0.000 0.216 47 P C 1.807 179.039 177.300 -0.112 0.000 1.153 47 P CA 2.688 65.682 63.100 -0.177 0.000 0.858 47 P CB -0.235 31.277 31.700 -0.314 0.000 0.789 48 A N -1.277 121.386 122.820 -0.262 0.000 1.908 48 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 48 A C 1.995 179.405 177.584 -0.291 0.000 1.181 48 A CA 1.655 53.485 52.037 -0.346 0.000 0.627 48 A CB -1.839 16.834 19.000 -0.545 0.000 0.818 48 A HN 0.150 nan 8.150 nan 0.000 0.445 49 F N -0.647 119.325 119.950 0.037 0.000 2.206 49 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 49 F C 2.655 178.493 175.800 0.062 0.000 1.090 49 F CA 0.882 58.916 58.000 0.057 0.000 1.323 49 F CB -0.744 38.302 39.000 0.077 0.000 1.028 49 F HN 0.229 nan 8.300 nan 0.000 0.492 50 C N 0.454 119.897 119.300 0.238 0.000 2.453 50 C HA -0.100 4.360 4.460 -0.000 0.000 0.277 50 C C 2.763 177.810 174.990 0.095 0.000 1.262 50 C CA 0.542 59.662 59.018 0.170 0.000 1.718 50 C CB -1.023 26.837 27.740 0.201 0.000 2.031 50 C HN 0.418 nan 8.230 nan 0.000 0.480 51 I N 1.577 122.180 120.570 0.055 0.000 2.286 51 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 51 I C 2.749 178.865 176.117 -0.001 0.000 1.115 51 I CA 1.530 62.837 61.300 0.012 0.000 1.392 51 I CB -0.549 37.439 38.000 -0.020 0.000 1.065 51 I HN 0.281 nan 8.210 nan 0.000 0.418 52 A N 0.852 123.677 122.820 0.009 0.000 1.858 52 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 52 A C 2.571 180.156 177.584 0.001 0.000 1.190 52 A CA 2.002 54.043 52.037 0.007 0.000 0.617 52 A CB -0.979 18.047 19.000 0.043 0.000 0.827 52 A HN 0.418 nan 8.150 nan 0.000 0.443 53 A N -0.257 122.600 122.820 0.061 0.000 1.883 53 A HA 0.127 4.447 4.320 -0.000 0.000 0.217 53 A C 2.522 180.102 177.584 -0.006 0.000 1.186 53 A CA 2.349 54.427 52.037 0.068 0.000 0.624 53 A CB -1.054 18.028 19.000 0.136 0.000 0.822 53 A HN 1.087 nan 8.150 nan 0.000 0.444 54 A N -1.273 121.551 122.820 0.007 0.000 1.898 54 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 54 A C 2.301 179.851 177.584 -0.057 0.000 1.181 54 A CA 2.198 54.231 52.037 -0.006 0.000 0.620 54 A CB -1.296 17.713 19.000 0.015 0.000 0.819 54 A HN 0.418 nan 8.150 nan 0.000 0.442 55 T N -0.173 114.340 114.554 -0.069 0.000 2.720 55 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 55 T C 2.069 176.669 174.700 -0.167 0.000 1.037 55 T CA 1.714 63.760 62.100 -0.091 0.000 1.144 55 T CB -0.250 68.574 68.868 -0.073 0.000 0.864 55 T HN 0.491 nan 8.240 nan 0.000 0.444 56 R N 0.334 120.659 120.500 -0.291 0.000 2.090 56 R HA -0.028 4.312 4.340 -0.000 0.000 0.228 56 R C 2.770 178.678 176.300 -0.653 0.000 1.110 56 R CA 1.491 57.243 56.100 -0.579 0.000 0.973 56 R CB -0.634 29.094 30.300 -0.953 0.000 0.869 56 R HN 0.342 nan 8.270 nan 0.000 0.440 57 T N 0.850 115.139 114.554 -0.442 0.000 2.708 57 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 57 T C 2.013 176.694 174.700 -0.032 0.000 1.037 57 T CA 1.309 63.359 62.100 -0.084 0.000 1.146 57 T CB -0.185 68.728 68.868 0.076 0.000 0.865 57 T HN -0.009 nan 8.240 nan 0.000 0.435 58 V N 1.636 121.517 119.914 -0.056 0.000 2.427 58 V HA -0.083 4.037 4.120 -0.000 0.000 0.248 58 V C 2.765 178.837 176.094 -0.036 0.000 1.051 58 V CA 1.517 63.797 62.300 -0.033 0.000 1.048 58 V CB -1.022 30.782 31.823 -0.032 0.000 0.666 58 V HN 0.531 nan 8.190 nan 0.000 0.456 59 A N -0.775 122.005 122.820 -0.066 0.000 2.209 59 A HA -0.078 4.242 4.320 -0.000 0.000 0.212 59 A C 1.166 178.738 177.584 -0.019 0.000 1.158 59 A CA 1.190 53.197 52.037 -0.050 0.000 0.742 59 A CB -0.219 18.736 19.000 -0.075 0.000 0.790 59 A HN 0.500 nan 8.150 nan 0.000 0.472 60 D N -0.126 120.276 120.400 0.002 0.000 2.513 60 D HA 0.294 4.934 4.640 -0.000 0.000 0.295 60 D C -3.016 173.333 176.300 0.081 0.000 1.202 60 D CA -2.329 51.715 54.000 0.074 0.000 0.849 60 D CB 0.813 41.722 40.800 0.182 0.000 1.116 60 D HN 0.010 nan 8.370 nan 0.000 0.502 61 P HA 0.231 nan 4.420 nan 0.000 0.264 61 P C 1.046 178.374 177.300 0.046 0.000 1.183 61 P CA 0.608 63.730 63.100 0.038 0.000 0.763 61 P CB 0.905 32.620 31.700 0.026 0.000 0.807 62 G N 1.580 110.403 108.800 0.038 0.000 2.213 62 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.236 62 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.236 62 G C 0.351 175.273 174.900 0.037 0.000 0.991 62 G CA 0.288 45.408 45.100 0.034 0.000 0.629 62 G HN 0.851 nan 8.290 nan 0.000 0.517 63 S N -0.029 115.717 115.700 0.077 0.000 2.652 63 S HA 0.851 5.320 4.470 -0.000 0.000 0.270 63 S C 0.169 174.826 174.600 0.095 0.000 1.243 63 S CA -0.540 57.722 58.200 0.104 0.000 0.999 63 S CB 2.097 65.450 63.200 0.256 0.000 0.973 63 S HN 0.698 nan 8.310 nan 0.000 0.544 64 L N 0.054 121.335 121.223 0.096 0.000 2.279 64 L HA 0.858 5.198 4.340 -0.000 0.000 0.262 64 L C 0.428 177.455 176.870 0.262 0.000 1.019 64 L CA -0.898 54.025 54.840 0.138 0.000 0.823 64 L CB 2.257 44.303 42.059 -0.021 0.000 1.358 64 L HN 0.953 nan 8.230 nan 0.000 0.432 65 G N 0.557 109.557 108.800 0.333 0.000 2.667 65 G HA2 0.770 4.730 3.960 -0.000 0.000 0.298 65 G HA3 0.770 4.730 3.960 -0.000 0.000 0.298 65 G C -1.580 173.423 174.900 0.172 0.000 1.377 65 G CA -0.356 44.901 45.100 0.262 0.000 0.964 65 G HN 0.376 nan 8.290 nan 0.000 0.493 66 I N 1.047 121.672 120.570 0.092 0.000 2.534 66 I HA 0.428 4.598 4.170 -0.000 0.000 0.288 66 I C -0.272 175.847 176.117 0.002 0.000 1.077 66 I CA -1.260 60.023 61.300 -0.028 0.000 1.051 66 I CB 2.327 40.303 38.000 -0.041 0.000 1.234 66 I HN 0.422 nan 8.210 nan 0.000 0.425 67 V N 4.900 124.798 119.914 -0.026 0.000 2.513 67 V HA 0.679 4.799 4.120 -0.000 0.000 0.299 67 V C -0.968 175.113 176.094 -0.021 0.000 1.035 67 V CA -0.581 61.725 62.300 0.009 0.000 0.889 67 V CB 1.957 33.801 31.823 0.035 0.000 0.988 67 V HN 0.443 nan 8.190 nan 0.000 0.440 68 L N 4.628 125.845 121.223 -0.010 0.000 2.410 68 L HA 1.009 5.349 4.340 -0.000 0.000 0.270 68 L C 0.496 177.339 176.870 -0.045 0.000 0.983 68 L CA 0.382 55.203 54.840 -0.032 0.000 0.822 68 L CB 1.170 43.211 42.059 -0.030 0.000 1.285 68 L HN 1.103 nan 8.230 nan 0.000 0.409 69 G N 0.857 109.612 108.800 -0.075 0.000 2.896 69 G HA2 0.507 4.467 3.960 -0.000 0.000 0.247 69 G HA3 0.507 4.467 3.960 -0.000 0.000 0.247 69 G C 0.452 175.294 174.900 -0.096 0.000 1.187 69 G CA 0.246 45.276 45.100 -0.117 0.000 0.837 69 G HN 0.632 nan 8.290 nan 0.000 0.559 70 G N -0.147 108.581 108.800 -0.120 0.000 2.425 70 G HA2 0.094 4.054 3.960 -0.000 0.000 0.213 70 G HA3 0.094 4.054 3.960 -0.000 0.000 0.213 70 G C 1.979 176.836 174.900 -0.072 0.000 1.201 70 G CA 2.429 47.486 45.100 -0.072 0.000 0.799 70 G HN 1.371 nan 8.290 nan 0.000 0.534 71 S N -1.195 114.444 115.700 -0.102 0.000 2.492 71 S HA 0.382 4.852 4.470 -0.000 0.000 0.218 71 S C 1.983 176.535 174.600 -0.080 0.000 1.016 71 S CA 1.010 59.155 58.200 -0.092 0.000 0.916 71 S CB 0.309 63.450 63.200 -0.098 0.000 0.791 71 S HN 1.617 nan 8.310 nan 0.000 0.513 72 G N 2.037 110.774 108.800 -0.105 0.000 2.299 72 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.237 72 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.237 72 G C 1.034 175.873 174.900 -0.102 0.000 1.027 72 G CA 0.407 45.459 45.100 -0.079 0.000 0.619 72 G HN 0.451 nan 8.290 nan 0.000 0.513 73 N N 1.292 119.924 118.700 -0.112 0.000 2.173 73 N HA -0.022 4.718 4.740 -0.000 0.000 0.184 73 N C 2.395 177.837 175.510 -0.113 0.000 1.025 73 N CA 1.876 54.872 53.050 -0.090 0.000 0.852 73 N CB -0.835 37.611 38.487 -0.069 0.000 0.998 73 N HN 0.547 nan 8.380 nan 0.000 0.427 74 G N 1.179 109.843 108.800 -0.226 0.000 2.442 74 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 74 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 74 G C 1.448 176.220 174.900 -0.214 0.000 1.141 74 G CA 0.906 45.838 45.100 -0.280 0.000 0.763 74 G HN 0.347 nan 8.290 nan 0.000 0.554 75 E N 0.629 120.624 120.200 -0.342 0.000 2.047 75 E HA -0.116 4.233 4.350 -0.000 0.000 0.191 75 E C 2.567 179.171 176.600 0.006 0.000 0.987 75 E CA 1.615 57.952 56.400 -0.106 0.000 0.799 75 E CB -0.319 29.307 29.700 -0.123 0.000 0.752 75 E HN 0.713 nan 8.360 nan 0.000 0.449 76 Q N 0.866 120.651 119.800 -0.024 0.000 2.119 76 Q HA -0.083 4.257 4.340 -0.000 0.000 0.201 76 Q C 1.997 178.014 176.000 0.028 0.000 0.972 76 Q CA 1.364 57.168 55.803 0.001 0.000 0.847 76 Q CB -0.591 28.141 28.738 -0.010 0.000 0.903 76 Q HN 0.297 nan 8.270 nan 0.000 0.433 77 I N 1.309 121.900 120.570 0.034 0.000 2.163 77 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 77 I C 2.514 178.679 176.117 0.081 0.000 1.085 77 I CA 1.346 62.680 61.300 0.057 0.000 1.347 77 I CB -0.633 37.404 38.000 0.063 0.000 1.044 77 I HN 0.435 nan 8.210 nan 0.000 0.408 78 A N 0.663 123.559 122.820 0.127 0.000 1.877 78 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 78 A C 2.559 180.191 177.584 0.080 0.000 1.186 78 A CA 1.945 54.058 52.037 0.126 0.000 0.620 78 A CB -1.005 18.122 19.000 0.212 0.000 0.822 78 A HN 0.441 nan 8.150 nan 0.000 0.443 79 A N 0.192 123.057 122.820 0.075 0.000 1.908 79 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 79 A C 1.849 179.456 177.584 0.040 0.000 1.181 79 A CA 1.791 53.859 52.037 0.051 0.000 0.627 79 A CB -0.682 18.344 19.000 0.042 0.000 0.818 79 A HN 0.564 nan 8.150 nan 0.000 0.445 80 N N -0.330 118.395 118.700 0.042 0.000 2.520 80 N HA -0.066 4.674 4.740 -0.000 0.000 0.185 80 N C 1.015 176.553 175.510 0.047 0.000 1.068 80 N CA 0.650 53.725 53.050 0.041 0.000 0.911 80 N CB -0.043 38.469 38.487 0.041 0.000 0.961 80 N HN 0.327 nan 8.380 nan 0.000 0.446 81 K N 0.498 120.925 120.400 0.045 0.000 2.432 81 K HA 0.112 4.432 4.320 -0.000 0.000 0.196 81 K C 0.235 176.856 176.600 0.034 0.000 1.038 81 K CA 0.007 56.321 56.287 0.044 0.000 0.986 81 K CB -0.004 32.518 32.500 0.037 0.000 0.782 81 K HN -0.032 nan 8.250 nan 0.000 0.485 82 V N 4.391 124.320 119.914 0.025 0.000 2.470 82 V HA 0.077 4.197 4.120 -0.000 0.000 0.276 82 V C -2.256 173.846 176.094 0.012 0.000 1.040 82 V CA -1.702 60.605 62.300 0.011 0.000 1.008 82 V CB 0.589 32.413 31.823 0.002 0.000 0.990 82 V HN 0.014 nan 8.190 nan 0.000 0.477 83 P HA 0.173 nan 4.420 nan 0.000 0.261 83 P C 0.998 178.296 177.300 -0.003 0.000 1.183 83 P CA 1.406 64.507 63.100 0.002 0.000 0.761 83 P CB 0.485 32.176 31.700 -0.014 0.000 0.785 84 G N 2.016 110.818 108.800 0.003 0.000 2.217 84 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.246 84 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.246 84 G C 0.384 175.281 174.900 -0.005 0.000 0.990 84 G CA 0.003 45.101 45.100 -0.004 0.000 0.627 84 G HN 0.858 nan 8.290 nan 0.000 0.522 85 A N 0.212 123.034 122.820 0.004 0.000 2.327 85 A HA 0.814 5.134 4.320 -0.000 0.000 0.283 85 A C 0.498 178.088 177.584 0.010 0.000 1.127 85 A CA -0.113 51.928 52.037 0.006 0.000 0.810 85 A CB 0.477 19.484 19.000 0.012 0.000 1.066 85 A HN 0.477 nan 8.150 nan 0.000 0.492 86 R N 1.153 121.655 120.500 0.004 0.000 2.435 86 R HA 0.404 4.744 4.340 -0.000 0.000 0.308 86 R C -1.565 174.744 176.300 0.016 0.000 0.975 86 R CA -0.242 55.860 56.100 0.004 0.000 0.867 86 R CB 1.548 31.834 30.300 -0.024 0.000 1.171 86 R HN 0.639 nan 8.270 nan 0.000 0.470 87 C N 3.549 122.858 119.300 0.015 0.000 2.293 87 C HA 0.687 5.147 4.460 -0.000 0.000 0.323 87 C C 0.545 175.533 174.990 -0.003 0.000 1.240 87 C CA -0.308 58.712 59.018 0.003 0.000 1.497 87 C CB -0.182 27.561 27.740 0.003 0.000 2.171 87 C HN 0.915 nan 8.230 nan 0.000 0.465 88 A N 5.037 127.847 122.820 -0.016 0.000 2.322 88 A HA 0.612 4.932 4.320 -0.000 0.000 0.269 88 A C -0.516 177.051 177.584 -0.027 0.000 1.094 88 A CA -0.458 51.573 52.037 -0.009 0.000 0.807 88 A CB 0.398 19.394 19.000 -0.006 0.000 1.047 88 A HN 1.014 nan 8.150 nan 0.000 0.487 89 L N 2.214 123.454 121.223 0.028 0.000 2.278 89 L HA 0.562 4.902 4.340 -0.000 0.000 0.287 89 L C 0.419 177.350 176.870 0.102 0.000 1.072 89 L CA 0.248 55.125 54.840 0.062 0.000 0.819 89 L CB 0.673 42.797 42.059 0.110 0.000 1.176 89 L HN 0.692 nan 8.230 nan 0.000 0.435 90 A N 6.952 129.780 122.820 0.013 0.000 2.280 90 A HA 0.406 4.726 4.320 -0.000 0.000 0.320 90 A C 0.197 177.805 177.584 0.040 0.000 1.366 90 A CA -0.603 51.395 52.037 -0.064 0.000 0.938 90 A CB -0.097 18.791 19.000 -0.188 0.000 1.157 90 A HN 0.950 nan 8.150 nan 0.000 0.536 91 W N 2.506 123.784 121.300 -0.037 0.000 3.008 91 W HA 0.354 5.014 4.660 -0.000 0.000 0.355 91 W C -0.160 176.365 176.519 0.009 0.000 1.095 91 W CA 0.378 57.758 57.345 0.059 0.000 1.738 91 W CB -1.052 28.484 29.460 0.126 0.000 1.091 91 W HN 0.797 nan 8.180 nan 0.000 0.574 92 S N -1.254 114.218 115.700 -0.381 0.000 2.615 92 S HA 0.376 4.846 4.470 -0.000 0.000 0.269 92 S C 0.220 174.629 174.600 -0.318 0.000 1.161 92 S CA -0.423 57.550 58.200 -0.379 0.000 0.817 92 S CB 2.303 65.125 63.200 -0.629 0.000 1.131 92 S HN -0.204 nan 8.310 nan 0.000 0.467 93 V N 1.529 121.307 119.914 -0.227 0.000 2.343 93 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 93 V C 2.901 178.884 176.094 -0.185 0.000 1.051 93 V CA 2.379 64.580 62.300 -0.165 0.000 1.036 93 V CB -0.989 30.768 31.823 -0.110 0.000 0.654 93 V HN 0.964 nan 8.190 nan 0.000 0.451 94 Q N 0.406 120.063 119.800 -0.239 0.000 2.050 94 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 94 Q C 2.350 178.186 176.000 -0.273 0.000 0.980 94 Q CA 2.607 58.268 55.803 -0.236 0.000 0.840 94 Q CB -0.215 28.372 28.738 -0.251 0.000 0.898 94 Q HN 0.817 nan 8.270 nan 0.000 0.424 95 T N -1.845 112.467 114.554 -0.405 0.000 2.904 95 T HA 0.060 4.410 4.350 -0.000 0.000 0.267 95 T C 1.896 176.473 174.700 -0.206 0.000 1.059 95 T CA 0.935 62.819 62.100 -0.361 0.000 1.137 95 T CB -0.375 68.132 68.868 -0.602 0.000 0.879 95 T HN 0.349 nan 8.240 nan 0.000 0.467 96 A N 2.087 124.800 122.820 -0.179 0.000 1.877 96 A HA 0.292 4.612 4.320 -0.000 0.000 0.216 96 A C 2.836 180.439 177.584 0.032 0.000 1.186 96 A CA 1.947 53.954 52.037 -0.049 0.000 0.620 96 A CB -1.456 17.522 19.000 -0.037 0.000 0.822 96 A HN 0.721 nan 8.150 nan 0.000 0.443 97 A N -0.256 122.540 122.820 -0.039 0.000 1.877 97 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 97 A C 2.182 179.725 177.584 -0.069 0.000 1.186 97 A CA 1.541 53.555 52.037 -0.037 0.000 0.620 97 A CB -0.679 18.282 19.000 -0.065 0.000 0.822 97 A HN 0.471 nan 8.150 nan 0.000 0.443 98 L N -0.720 120.409 121.223 -0.156 0.000 2.083 98 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 98 L C 3.101 179.897 176.870 -0.124 0.000 1.083 98 L CA 0.912 55.584 54.840 -0.280 0.000 0.752 98 L CB -0.637 41.191 42.059 -0.385 0.000 0.899 98 L HN 0.453 nan 8.230 nan 0.000 0.433 99 A N 0.099 122.896 122.820 -0.038 0.000 1.892 99 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 99 A C 2.427 180.061 177.584 0.084 0.000 1.188 99 A CA 1.659 53.720 52.037 0.040 0.000 0.631 99 A CB -0.404 18.642 19.000 0.076 0.000 0.822 99 A HN 0.277 nan 8.150 nan 0.000 0.447 100 R N -0.758 119.806 120.500 0.107 0.000 2.057 100 R HA -0.071 4.269 4.340 -0.000 0.000 0.229 100 R C 2.214 178.646 176.300 0.220 0.000 1.136 100 R CA 1.467 57.630 56.100 0.105 0.000 0.952 100 R CB -0.950 29.374 30.300 0.041 0.000 0.848 100 R HN 0.834 nan 8.270 nan 0.000 0.430 101 E N -0.011 120.292 120.200 0.171 0.000 2.077 101 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 101 E C 1.656 178.481 176.600 0.374 0.000 0.989 101 E CA 1.196 57.744 56.400 0.246 0.000 0.800 101 E CB 0.093 29.857 29.700 0.107 0.000 0.746 101 E HN 0.550 nan 8.360 nan 0.000 0.452 102 H N -1.450 117.602 119.070 -0.029 0.000 2.476 102 H HA 0.143 4.699 4.556 0.000 0.000 0.292 102 H C 1.228 176.491 175.328 -0.108 0.000 1.019 102 H CA 0.397 56.206 56.048 -0.399 0.000 1.330 102 H CB 0.481 30.025 29.762 -0.364 0.000 1.451 102 H HN 0.105 nan 8.280 nan 0.000 0.535 103 N N 0.873 119.629 118.700 0.094 0.000 2.236 103 N HA -0.077 4.663 4.740 -0.000 0.000 0.196 103 N C 0.144 175.510 175.510 -0.239 0.000 1.114 103 N CA 0.111 53.148 53.050 -0.022 0.000 0.859 103 N CB 0.232 38.723 38.487 0.007 0.000 0.982 103 N HN 0.214 nan 8.380 nan 0.000 0.493 104 N N 1.355 119.827 118.700 -0.380 0.000 2.707 104 N HA -0.218 4.522 4.740 -0.000 0.000 0.253 104 N C -0.634 174.691 175.510 -0.309 0.000 0.998 104 N CA 0.533 53.194 53.050 -0.648 0.000 0.751 104 N CB -1.114 36.383 38.487 -1.650 0.000 0.920 104 N HN 0.350 nan 8.380 nan 0.000 0.539 105 A N 0.438 123.202 122.820 -0.093 0.000 2.492 105 A HA 0.197 4.516 4.320 -0.000 0.000 0.254 105 A C 1.191 178.831 177.584 0.094 0.000 1.091 105 A CA 0.062 52.109 52.037 0.017 0.000 0.768 105 A CB 0.341 19.397 19.000 0.094 0.000 1.028 105 A HN 0.551 nan 8.150 nan 0.000 0.498 106 Q N 1.344 121.187 119.800 0.071 0.000 2.331 106 Q HA 0.240 4.580 4.340 -0.000 0.000 0.203 106 Q C -0.478 175.706 176.000 0.306 0.000 0.944 106 Q CA 0.848 56.723 55.803 0.120 0.000 0.892 106 Q CB -0.098 28.672 28.738 0.052 0.000 0.983 106 Q HN 0.705 nan 8.270 nan 0.000 0.482 107 L N 0.336 121.697 121.223 0.230 0.000 2.354 107 L HA 0.558 4.898 4.340 -0.000 0.000 0.264 107 L C -0.682 176.104 176.870 -0.139 0.000 1.008 107 L CA -1.085 53.827 54.840 0.120 0.000 0.819 107 L CB 1.994 44.083 42.059 0.051 0.000 1.339 107 L HN 0.045 nan 8.230 nan 0.000 0.420 108 I N -1.554 118.721 120.570 -0.493 0.000 2.646 108 I HA 0.920 5.090 4.170 -0.000 0.000 0.299 108 I C 0.073 176.025 176.117 -0.274 0.000 1.036 108 I CA -0.691 60.321 61.300 -0.480 0.000 1.074 108 I CB 2.064 39.572 38.000 -0.821 0.000 1.258 108 I HN 0.534 nan 8.210 nan 0.000 0.430 109 G N 5.415 114.118 108.800 -0.162 0.000 2.367 109 G HA2 0.724 4.684 3.960 -0.000 0.000 0.314 109 G HA3 0.724 4.684 3.960 -0.000 0.000 0.314 109 G C -0.846 174.002 174.900 -0.086 0.000 1.130 109 G CA -0.687 44.353 45.100 -0.099 0.000 0.864 109 G HN 0.620 nan 8.290 nan 0.000 0.486 110 I N 1.161 121.693 120.570 -0.063 0.000 2.499 110 I HA 0.348 4.518 4.170 -0.000 0.000 0.288 110 I C 0.615 176.753 176.117 0.034 0.000 1.048 110 I CA -0.966 60.329 61.300 -0.009 0.000 1.062 110 I CB 2.467 40.433 38.000 -0.056 0.000 1.238 110 I HN 0.572 nan 8.210 nan 0.000 0.426 111 G N 3.646 112.510 108.800 0.106 0.000 2.444 111 G HA2 0.314 4.274 3.960 -0.000 0.000 0.303 111 G HA3 0.314 4.274 3.960 -0.000 0.000 0.303 111 G C 1.002 175.952 174.900 0.082 0.000 1.032 111 G CA -0.131 44.997 45.100 0.046 0.000 1.137 111 G HN 0.944 nan 8.290 nan 0.000 0.430 112 G N 2.272 111.096 108.800 0.040 0.000 2.462 112 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.220 112 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.220 112 G C 1.648 176.560 174.900 0.020 0.000 1.121 112 G CA 0.191 45.318 45.100 0.045 0.000 0.758 112 G HN 0.610 nan 8.290 nan 0.000 0.559 113 R N -0.585 119.905 120.500 -0.016 0.000 2.313 113 R HA 0.223 4.563 4.340 -0.000 0.000 0.199 113 R C 1.663 177.903 176.300 -0.099 0.000 0.958 113 R CA 0.210 56.287 56.100 -0.037 0.000 1.047 113 R CB 0.051 30.333 30.300 -0.030 0.000 0.955 113 R HN 0.301 nan 8.270 nan 0.000 0.481 114 M N -0.494 118.994 119.600 -0.187 0.000 2.414 114 M HA 0.151 4.631 4.480 -0.000 0.000 0.251 114 M C -0.142 175.780 176.300 -0.629 0.000 1.116 114 M CA 0.750 55.791 55.300 -0.433 0.000 1.056 114 M CB 0.316 32.558 32.600 -0.596 0.000 1.388 114 M HN 0.022 nan 8.290 nan 0.000 0.487 115 H N -0.345 118.729 119.070 0.006 0.000 2.930 115 H HA 0.303 4.859 4.556 -0.000 0.000 0.371 115 H C -0.124 175.201 175.328 -0.006 0.000 1.169 115 H CA -0.731 55.321 56.048 0.006 0.000 1.157 115 H CB 1.121 30.887 29.762 0.006 0.000 1.789 115 H HN 0.027 nan 8.280 nan 0.000 0.547 116 T N -1.553 113.069 114.554 0.114 0.000 2.855 116 T HA 0.063 4.412 4.350 -0.000 0.000 0.314 116 T C 1.650 176.375 174.700 0.041 0.000 1.077 116 T CA -0.519 61.614 62.100 0.055 0.000 1.095 116 T CB 0.551 69.439 68.868 0.034 0.000 0.987 116 T HN 0.305 nan 8.240 nan 0.000 0.546 117 V N 2.171 122.090 119.914 0.008 0.000 2.469 117 V HA -0.177 3.943 4.120 -0.000 0.000 0.251 117 V C 3.022 179.085 176.094 -0.053 0.000 1.064 117 V CA 2.277 64.564 62.300 -0.023 0.000 1.066 117 V CB -1.737 30.069 31.823 -0.028 0.000 0.667 117 V HN 1.088 nan 8.190 nan 0.000 0.461 118 A N -0.219 122.579 122.820 -0.037 0.000 1.873 118 A HA -0.229 4.091 4.320 -0.000 0.000 0.215 118 A C 2.181 179.728 177.584 -0.062 0.000 1.186 118 A CA 1.804 53.809 52.037 -0.053 0.000 0.616 118 A CB -0.449 18.535 19.000 -0.026 0.000 0.823 118 A HN 0.607 nan 8.150 nan 0.000 0.442 119 E N -0.142 120.041 120.200 -0.029 0.000 2.077 119 E HA -0.104 4.245 4.350 -0.000 0.000 0.193 119 E C 2.297 178.823 176.600 -0.123 0.000 0.989 119 E CA 0.996 57.371 56.400 -0.042 0.000 0.800 119 E CB -0.305 29.419 29.700 0.041 0.000 0.746 119 E HN 0.614 nan 8.360 nan 0.000 0.452 120 A N 1.187 123.941 122.820 -0.111 0.000 1.877 120 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 120 A C 2.193 179.679 177.584 -0.164 0.000 1.186 120 A CA 1.098 53.041 52.037 -0.157 0.000 0.620 120 A CB -0.630 18.320 19.000 -0.082 0.000 0.822 120 A HN 0.138 nan 8.150 nan 0.000 0.443 121 L N -0.920 120.189 121.223 -0.189 0.000 2.141 121 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 121 L C 3.053 179.796 176.870 -0.213 0.000 1.094 121 L CA 0.889 55.543 54.840 -0.310 0.000 0.763 121 L CB -0.598 41.142 42.059 -0.531 0.000 0.908 121 L HN 0.453 nan 8.230 nan 0.000 0.437 122 A N 0.471 123.206 122.820 -0.141 0.000 1.933 122 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 122 A C 2.215 179.754 177.584 -0.075 0.000 1.175 122 A CA 1.373 53.362 52.037 -0.081 0.000 0.628 122 A CB -0.547 18.411 19.000 -0.071 0.000 0.814 122 A HN 0.322 nan 8.150 nan 0.000 0.444 123 I N -0.524 119.976 120.570 -0.118 0.000 2.179 123 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 123 I C 2.369 178.458 176.117 -0.045 0.000 1.088 123 I CA 1.174 62.399 61.300 -0.125 0.000 1.357 123 I CB -0.282 37.584 38.000 -0.223 0.000 1.051 123 I HN 0.159 nan 8.210 nan 0.000 0.409 124 V N 0.742 120.633 119.914 -0.039 0.000 2.287 124 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 124 V C 2.102 178.254 176.094 0.098 0.000 1.053 124 V CA 2.028 64.357 62.300 0.049 0.000 1.027 124 V CB -0.702 31.137 31.823 0.026 0.000 0.646 124 V HN 0.411 nan 8.190 nan 0.000 0.447 125 D N 0.504 120.949 120.400 0.076 0.000 2.116 125 D HA -0.177 4.463 4.640 -0.000 0.000 0.193 125 D C 2.244 178.577 176.300 0.055 0.000 0.998 125 D CA 1.853 55.908 54.000 0.093 0.000 0.836 125 D CB -0.441 40.419 40.800 0.099 0.000 0.951 125 D HN 0.447 nan 8.370 nan 0.000 0.449 126 A N 0.315 123.159 122.820 0.040 0.000 1.908 126 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 126 A C 2.132 179.755 177.584 0.065 0.000 1.181 126 A CA 1.147 53.200 52.037 0.028 0.000 0.627 126 A CB -0.962 18.035 19.000 -0.005 0.000 0.818 126 A HN 0.248 nan 8.150 nan 0.000 0.445 127 F N 1.067 120.979 119.950 -0.064 0.000 2.102 127 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 127 F C 2.175 177.942 175.800 -0.055 0.000 1.105 127 F CA 2.053 60.017 58.000 -0.061 0.000 1.239 127 F CB -0.214 38.744 39.000 -0.069 0.000 0.991 127 F HN 0.123 nan 8.300 nan 0.000 0.474 128 V N -2.149 117.671 119.914 -0.158 0.000 3.541 128 V HA 0.064 4.184 4.120 -0.000 0.000 0.267 128 V C 1.510 177.507 176.094 -0.161 0.000 1.213 128 V CA 1.552 63.670 62.300 -0.305 0.000 1.149 128 V CB -1.259 30.327 31.823 -0.394 0.000 0.822 128 V HN 0.528 nan 8.190 nan 0.000 0.462 129 T N -3.929 110.577 114.554 -0.079 0.000 3.003 129 T HA 0.186 4.536 4.350 -0.000 0.000 0.261 129 T C 0.713 175.397 174.700 -0.026 0.000 1.003 129 T CA 0.408 62.496 62.100 -0.020 0.000 0.917 129 T CB -0.124 68.758 68.868 0.024 0.000 1.084 129 T HN 0.399 nan 8.240 nan 0.000 0.522 130 T N 5.212 119.739 114.554 -0.045 0.000 2.749 130 T HA 0.492 4.842 4.350 -0.000 0.000 0.295 130 T C -2.662 172.034 174.700 -0.006 0.000 0.936 130 T CA -0.910 61.179 62.100 -0.018 0.000 1.060 130 T CB 1.184 70.047 68.868 -0.008 0.000 0.904 130 T HN 0.225 nan 8.240 nan 0.000 0.500 131 P HA 0.120 nan 4.420 nan 0.000 0.278 131 P C -0.322 177.069 177.300 0.152 0.000 1.238 131 P CA -0.908 62.232 63.100 0.066 0.000 0.794 131 P CB 0.609 32.332 31.700 0.037 0.000 0.955 132 W N 3.331 124.619 121.300 -0.020 0.000 2.322 132 W HA 0.008 4.668 4.660 0.000 0.000 0.328 132 W C 0.867 177.404 176.519 0.031 0.000 1.395 132 W CA -0.021 57.327 57.345 0.006 0.000 1.267 132 W CB 0.673 30.136 29.460 0.004 0.000 1.259 132 W HN 0.534 nan 8.180 nan 0.000 0.560 133 S N 4.220 119.731 115.700 -0.315 0.000 2.402 133 S HA -0.193 4.277 4.470 -0.000 0.000 0.229 133 S C 1.005 175.115 174.600 -0.817 0.000 1.021 133 S CA 1.458 59.389 58.200 -0.449 0.000 0.974 133 S CB -0.226 62.863 63.200 -0.186 0.000 0.800 133 S HN 0.741 nan 8.310 nan 0.000 0.484 134 K N 0.123 119.425 120.400 -1.830 0.000 3.341 134 K HA -0.152 4.168 4.320 -0.000 0.000 0.305 134 K C 0.261 176.513 176.600 -0.580 0.000 1.270 134 K CA 0.346 55.875 56.287 -1.263 0.000 0.897 134 K CB -2.653 29.476 32.500 -0.619 0.000 1.264 134 K HN 0.664 nan 8.250 nan 0.000 0.468 135 A N 1.514 124.047 122.820 -0.479 0.000 2.498 135 A HA 0.019 4.339 4.320 -0.000 0.000 0.239 135 A C 1.498 178.986 177.584 -0.159 0.000 1.068 135 A CA 0.579 52.472 52.037 -0.241 0.000 0.766 135 A CB 0.583 19.452 19.000 -0.219 0.000 1.003 135 A HN 0.411 nan 8.150 nan 0.000 0.497 136 Q N 1.623 121.346 119.800 -0.127 0.000 2.077 136 Q HA -0.271 4.069 4.340 -0.000 0.000 0.206 136 Q C 2.078 178.049 176.000 -0.049 0.000 0.989 136 Q CA 2.397 58.162 55.803 -0.062 0.000 0.853 136 Q CB -0.161 28.540 28.738 -0.062 0.000 0.907 136 Q HN 0.888 nan 8.270 nan 0.000 0.418 137 R N -1.254 119.158 120.500 -0.147 0.000 2.090 137 R HA -0.143 4.197 4.340 -0.000 0.000 0.228 137 R C 1.818 178.097 176.300 -0.035 0.000 1.110 137 R CA 1.448 57.471 56.100 -0.130 0.000 0.973 137 R CB -0.633 29.538 30.300 -0.216 0.000 0.869 137 R HN 0.402 nan 8.270 nan 0.000 0.440 138 H N 0.761 119.870 119.070 0.066 0.000 2.326 138 H HA -0.073 4.483 4.556 0.000 0.000 0.301 138 H C 2.058 177.563 175.328 0.295 0.000 1.081 138 H CA 1.757 57.919 56.048 0.189 0.000 1.334 138 H CB -0.326 29.616 29.762 0.301 0.000 1.385 138 H HN 0.243 nan 8.280 nan 0.000 0.504 139 Q N 1.479 121.547 119.800 0.446 0.000 2.096 139 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 139 Q C 2.497 178.616 176.000 0.200 0.000 0.982 139 Q CA 1.735 57.762 55.803 0.372 0.000 0.850 139 Q CB -0.173 28.743 28.738 0.297 0.000 0.901 139 Q HN 0.359 nan 8.270 nan 0.000 0.422 140 R N -0.553 120.028 120.500 0.135 0.000 2.091 140 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 140 R C 2.206 178.561 176.300 0.091 0.000 1.136 140 R CA 1.709 57.862 56.100 0.088 0.000 0.959 140 R CB -0.065 30.265 30.300 0.051 0.000 0.856 140 R HN 0.202 nan 8.270 nan 0.000 0.437 141 R N 0.022 120.588 120.500 0.110 0.000 2.075 141 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 141 R C 2.367 178.721 176.300 0.091 0.000 1.126 141 R CA 1.627 57.786 56.100 0.098 0.000 0.963 141 R CB -0.329 30.041 30.300 0.116 0.000 0.858 141 R HN 0.270 nan 8.270 nan 0.000 0.435 142 I N 1.055 121.688 120.570 0.104 0.000 2.208 142 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 142 I C 1.438 177.591 176.117 0.060 0.000 1.097 142 I CA 1.289 62.625 61.300 0.060 0.000 1.363 142 I CB -0.265 37.748 38.000 0.022 0.000 1.051 142 I HN 0.142 nan 8.210 nan 0.000 0.413 143 D N 0.832 121.278 120.400 0.075 0.000 2.117 143 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 143 D C 2.234 178.575 176.300 0.069 0.000 0.982 143 D CA 1.285 55.325 54.000 0.067 0.000 0.828 143 D CB -0.198 40.644 40.800 0.070 0.000 0.967 143 D HN 0.316 nan 8.370 nan 0.000 0.464 144 I N 0.294 120.907 120.570 0.072 0.000 2.163 144 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 144 I C 2.288 178.467 176.117 0.104 0.000 1.085 144 I CA 0.550 61.896 61.300 0.077 0.000 1.347 144 I CB -0.093 37.943 38.000 0.061 0.000 1.044 144 I HN 0.016 nan 8.210 nan 0.000 0.408 145 L N 1.002 122.282 121.223 0.095 0.000 2.017 145 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 145 L C 2.572 179.532 176.870 0.150 0.000 1.073 145 L CA 2.140 57.055 54.840 0.126 0.000 0.745 145 L CB -0.895 41.216 42.059 0.086 0.000 0.894 145 L HN 0.204 nan 8.230 nan 0.000 0.432 146 A N -0.778 122.098 122.820 0.092 0.000 1.908 146 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 146 A C 2.254 179.875 177.584 0.061 0.000 1.181 146 A CA 1.850 53.926 52.037 0.065 0.000 0.627 146 A CB -0.736 18.287 19.000 0.037 0.000 0.818 146 A HN 0.544 nan 8.150 nan 0.000 0.445 147 E N -1.036 119.210 120.200 0.076 0.000 2.077 147 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 147 E C 1.774 178.423 176.600 0.082 0.000 0.989 147 E CA 1.785 58.223 56.400 0.063 0.000 0.800 147 E CB -0.589 29.153 29.700 0.071 0.000 0.746 147 E HN 0.702 nan 8.360 nan 0.000 0.452 148 Y N 0.882 121.206 120.300 0.041 0.000 2.224 148 Y HA -0.134 4.416 4.550 -0.000 0.000 0.289 148 Y C 2.211 178.175 175.900 0.107 0.000 1.146 148 Y CA 2.173 60.318 58.100 0.074 0.000 1.182 148 Y CB -0.128 38.378 38.460 0.077 0.000 0.983 148 Y HN 0.174 nan 8.280 nan 0.000 0.524 149 E N 0.153 120.379 120.200 0.043 0.000 2.110 149 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 149 E C 2.423 178.880 176.600 -0.239 0.000 0.988 149 E CA 1.076 57.447 56.400 -0.049 0.000 0.804 149 E CB -0.178 29.552 29.700 0.051 0.000 0.745 149 E HN 0.449 nan 8.360 nan 0.000 0.458 150 R N -0.476 119.923 120.500 -0.169 0.000 2.090 150 R HA -0.087 4.253 4.340 -0.000 0.000 0.228 150 R C 2.053 178.193 176.300 -0.266 0.000 1.110 150 R CA 1.900 57.891 56.100 -0.181 0.000 0.973 150 R CB -0.021 30.227 30.300 -0.088 0.000 0.869 150 R HN 0.287 nan 8.270 nan 0.000 0.440 151 T N -5.042 109.352 114.554 -0.267 0.000 2.959 151 T HA 0.100 4.450 4.350 -0.000 0.000 0.254 151 T C 0.268 174.834 174.700 -0.223 0.000 1.003 151 T CA 0.124 62.099 62.100 -0.209 0.000 0.950 151 T CB -0.087 68.732 68.868 -0.082 0.000 1.090 151 T HN 0.542 nan 8.240 nan 0.000 0.503 152 H N 1.639 120.430 119.070 -0.464 0.000 2.822 152 H HA -0.121 4.435 4.556 -0.000 0.000 0.295 152 H C -0.739 174.473 175.328 -0.192 0.000 1.151 152 H CA 0.531 56.182 56.048 -0.662 0.000 1.151 152 H CB -1.441 28.099 29.762 -0.370 0.000 1.343 152 H HN 0.620 nan 8.280 nan 0.000 0.382 153 E N 0.858 121.100 120.200 0.070 0.000 2.089 153 E HA 0.490 4.840 4.350 -0.000 0.000 0.284 153 E C 0.126 176.937 176.600 0.351 0.000 1.023 153 E CA -0.078 56.429 56.400 0.177 0.000 0.819 153 E CB 1.204 30.963 29.700 0.098 0.000 1.076 153 E HN 0.404 nan 8.360 nan 0.000 0.396 154 A N 5.603 128.627 122.820 0.339 0.000 2.524 154 A HA 0.182 4.502 4.320 -0.000 0.000 0.250 154 A C -1.876 175.779 177.584 0.118 0.000 1.078 154 A CA -1.083 51.082 52.037 0.213 0.000 0.761 154 A CB -0.386 18.665 19.000 0.084 0.000 1.012 154 A HN 0.378 nan 8.150 nan 0.000 0.500 155 P HA 0.290 nan 4.420 nan 0.000 0.269 155 P C -2.472 174.842 177.300 0.023 0.000 1.215 155 P CA -0.898 62.232 63.100 0.051 0.000 0.780 155 P CB -0.357 31.364 31.700 0.036 0.000 0.898 156 P HA 0.110 nan 4.420 nan 0.000 0.275 156 P C -0.656 176.649 177.300 0.008 0.000 1.227 156 P CA -0.245 62.864 63.100 0.017 0.000 0.781 156 P CB 0.468 32.179 31.700 0.019 0.000 0.906 157 V N 0.866 120.782 119.914 0.003 0.000 2.439 157 V HA 0.466 4.586 4.120 -0.000 0.000 0.282 157 V C -1.428 174.668 176.094 0.003 0.000 1.039 157 V CA -1.664 60.636 62.300 0.000 0.000 0.913 157 V CB -0.181 31.640 31.823 -0.005 0.000 0.983 157 V HN 0.533 nan 8.190 nan 0.000 0.460 158 P HA 0.000 nan 4.420 nan 0.000 0.216 158 P CA 0.000 63.103 63.100 0.005 0.000 0.800 158 P CB 0.000 31.703 31.700 0.004 0.000 0.726