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 2anc_1_E DATA FIRST_RESID 2 DATA SEQUENCE AQGTLYIVSA PSGAGKSSLI QALLKTQPLY DTQVSVSHTT RQPRPGEVHG DATA SEQUENCE EHYFFVNHDE FKEMISRDAF LEHAEVFGNY YGTSREAIEQ VLATGVDVFL DATA SEQUENCE DIDWQGAQQI RQKMPHARSI FILPPSKIEL DRRLRGRGQD SEEVIAKRMA DATA SEQUENCE QAVAEMSHYA EYDYLIVNDD FDTALTDLKT IIRAERLRMS RQKQRHDALI DATA SEQUENCE SKLL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.593 177.584 0.015 0.000 1.274 2 A CA 0.000 52.043 52.037 0.010 0.000 0.836 2 A CB 0.000 19.004 19.000 0.007 0.000 0.831 3 Q N 1.271 121.081 119.800 0.017 0.000 2.303 3 Q HA 0.545 4.885 4.340 0.001 0.000 0.257 3 Q C 0.211 176.223 176.000 0.020 0.000 0.941 3 Q CA 0.660 56.473 55.803 0.016 0.000 0.931 3 Q CB 1.189 29.938 28.738 0.018 0.000 1.215 3 Q HN 0.784 nan 8.270 nan 0.000 0.437 4 G N 2.101 110.912 108.800 0.018 0.000 2.599 4 G HA2 0.387 4.348 3.960 0.001 0.000 0.264 4 G HA3 0.387 4.348 3.960 0.001 0.000 0.264 4 G C -0.646 174.244 174.900 -0.017 0.000 1.200 4 G CA -0.406 44.707 45.100 0.022 0.000 0.896 4 G HN 0.584 nan 8.290 nan 0.000 0.536 5 T N 0.347 114.871 114.554 -0.050 0.000 2.875 5 T HA 0.359 4.710 4.350 0.001 0.000 0.284 5 T C -0.375 174.136 174.700 -0.315 0.000 0.995 5 T CA -0.254 61.711 62.100 -0.225 0.000 1.060 5 T CB 1.568 70.202 68.868 -0.389 0.000 0.967 5 T HN 0.323 nan 8.240 nan 0.000 0.476 6 L N 4.218 125.237 121.223 -0.341 0.000 2.257 6 L HA 0.443 4.784 4.340 0.001 0.000 0.290 6 L C -1.512 175.096 176.870 -0.437 0.000 1.044 6 L CA -0.502 54.176 54.840 -0.269 0.000 0.810 6 L CB -0.110 41.876 42.059 -0.122 0.000 1.193 6 L HN 0.581 nan 8.230 nan 0.000 0.425 7 Y N 5.813 125.952 120.300 -0.268 0.000 2.342 7 Y HA 0.466 5.017 4.550 0.001 0.000 0.338 7 Y C 0.127 175.943 175.900 -0.139 0.000 0.965 7 Y CA -0.547 57.373 58.100 -0.300 0.000 1.159 7 Y CB 0.974 38.970 38.460 -0.773 0.000 1.157 7 Y HN 0.417 nan 8.280 nan 0.000 0.486 8 I N 4.922 125.572 120.570 0.133 0.000 2.352 8 I HA 0.254 4.425 4.170 0.001 0.000 0.290 8 I C -0.681 175.606 176.117 0.283 0.000 1.036 8 I CA -0.643 60.773 61.300 0.193 0.000 1.336 8 I CB 0.537 38.652 38.000 0.191 0.000 1.407 8 I HN 0.240 nan 8.210 nan 0.000 0.497 9 V N 5.583 125.646 119.914 0.248 0.000 2.384 9 V HA 0.412 4.532 4.120 0.001 0.000 0.287 9 V C 0.007 176.174 176.094 0.120 0.000 1.020 9 V CA -0.312 62.111 62.300 0.205 0.000 0.850 9 V CB 1.395 33.344 31.823 0.210 0.000 0.987 9 V HN 0.768 nan 8.190 nan 0.000 0.436 10 S N 2.775 118.480 115.700 0.008 0.000 2.566 10 S HA 0.990 5.461 4.470 0.001 0.000 0.298 10 S C -0.241 173.979 174.600 -0.634 0.000 1.083 10 S CA -0.366 57.753 58.200 -0.134 0.000 0.978 10 S CB 2.133 65.400 63.200 0.113 0.000 1.073 10 S HN 1.298 nan 8.310 nan 0.000 0.491 11 A N 2.156 124.654 122.820 -0.536 0.000 2.583 11 A HA 0.761 5.082 4.320 0.001 0.000 0.292 11 A C -3.266 174.162 177.584 -0.259 0.000 1.045 11 A CA -1.214 50.405 52.037 -0.697 0.000 0.672 11 A CB 0.561 19.281 19.000 -0.467 0.000 1.283 11 A HN 0.515 nan 8.150 nan 0.000 0.419 12 P HA 0.285 nan 4.420 nan 0.000 0.274 12 P C 0.203 177.485 177.300 -0.030 0.000 1.246 12 P CA -0.027 63.070 63.100 -0.005 0.000 0.795 12 P CB 1.026 32.752 31.700 0.043 0.000 1.006 13 S N 0.026 115.725 115.700 -0.002 0.000 2.537 13 S HA 0.356 4.826 4.470 0.001 0.000 0.286 13 S C 1.282 175.878 174.600 -0.008 0.000 1.299 13 S CA 1.145 59.339 58.200 -0.009 0.000 1.067 13 S CB -1.428 61.771 63.200 -0.003 0.000 0.864 13 S HN 0.892 nan 8.310 nan 0.000 0.494 14 G N 2.771 111.564 108.800 -0.011 0.000 2.134 14 G HA2 -0.104 3.856 3.960 0.001 0.000 0.209 14 G HA3 -0.104 3.856 3.960 0.001 0.000 0.209 14 G C 0.473 175.368 174.900 -0.008 0.000 0.993 14 G CA 0.050 45.147 45.100 -0.005 0.000 0.669 14 G HN 1.261 nan 8.290 nan 0.000 0.519 15 A N -0.410 122.394 122.820 -0.026 0.000 2.288 15 A HA 0.645 4.965 4.320 0.001 0.000 0.216 15 A C 2.360 179.935 177.584 -0.015 0.000 1.199 15 A CA 1.721 53.736 52.037 -0.038 0.000 0.891 15 A CB -0.083 18.857 19.000 -0.100 0.000 0.923 15 A HN 2.342 nan 8.150 nan 0.000 0.500 16 G N 0.478 109.283 108.800 0.008 0.000 2.136 16 G HA2 -0.340 3.621 3.960 0.001 0.000 0.242 16 G HA3 -0.340 3.621 3.960 0.001 0.000 0.242 16 G C 0.927 175.843 174.900 0.027 0.000 0.989 16 G CA 1.031 46.169 45.100 0.063 0.000 0.682 16 G HN 0.648 nan 8.290 nan 0.000 0.522 17 K N 0.857 121.237 120.400 -0.032 0.000 2.059 17 K HA -0.235 4.085 4.320 0.001 0.000 0.212 17 K C 2.723 179.305 176.600 -0.029 0.000 1.050 17 K CA 2.697 58.951 56.287 -0.056 0.000 0.927 17 K CB -0.304 32.146 32.500 -0.084 0.000 0.714 17 K HN 0.676 nan 8.250 nan 0.000 0.447 18 S N -0.041 115.654 115.700 -0.008 0.000 2.362 18 S HA -0.052 4.419 4.470 0.001 0.000 0.221 18 S C 2.094 176.701 174.600 0.011 0.000 1.032 18 S CA 1.087 59.285 58.200 -0.004 0.000 0.973 18 S CB -0.302 62.898 63.200 0.001 0.000 0.849 18 S HN 0.298 nan 8.310 nan 0.000 0.465 19 S N 2.528 118.264 115.700 0.059 0.000 2.387 19 S HA -0.056 4.414 4.470 0.001 0.000 0.230 19 S C 1.794 176.507 174.600 0.189 0.000 1.035 19 S CA 1.385 59.663 58.200 0.130 0.000 1.014 19 S CB -0.649 62.668 63.200 0.194 0.000 0.836 19 S HN 0.344 nan 8.310 nan 0.000 0.466 20 L N 0.802 122.084 121.223 0.098 0.000 2.027 20 L HA -0.014 4.326 4.340 0.001 0.000 0.206 20 L C 2.152 178.924 176.870 -0.163 0.000 1.074 20 L CA 1.179 55.961 54.840 -0.097 0.000 0.745 20 L CB -0.339 41.600 42.059 -0.201 0.000 0.898 20 L HN 0.298 nan 8.230 nan 0.000 0.433 21 I N -1.233 119.241 120.570 -0.161 0.000 2.394 21 I HA -0.265 3.906 4.170 0.001 0.000 0.251 21 I C 2.501 178.482 176.117 -0.227 0.000 1.136 21 I CA 0.826 61.963 61.300 -0.271 0.000 1.425 21 I CB -0.331 37.559 38.000 -0.183 0.000 1.079 21 I HN 0.374 nan 8.210 nan 0.000 0.425 22 Q N 0.697 120.428 119.800 -0.115 0.000 2.123 22 Q HA -0.111 4.229 4.340 0.001 0.000 0.199 22 Q C 2.482 178.439 176.000 -0.071 0.000 0.966 22 Q CA 1.730 57.483 55.803 -0.083 0.000 0.845 22 Q CB -0.153 28.565 28.738 -0.035 0.000 0.907 22 Q HN 0.558 nan 8.270 nan 0.000 0.439 23 A N 0.759 123.563 122.820 -0.027 0.000 1.898 23 A HA -0.163 4.158 4.320 0.001 0.000 0.216 23 A C 2.077 179.611 177.584 -0.083 0.000 1.181 23 A CA 1.175 53.214 52.037 0.003 0.000 0.620 23 A CB -0.623 18.455 19.000 0.129 0.000 0.819 23 A HN 0.346 nan 8.150 nan 0.000 0.442 24 L N -0.319 120.802 121.223 -0.170 0.000 2.083 24 L HA -0.052 4.288 4.340 0.001 0.000 0.209 24 L C 2.088 178.833 176.870 -0.207 0.000 1.083 24 L CA 1.568 56.269 54.840 -0.232 0.000 0.752 24 L CB -0.400 41.422 42.059 -0.396 0.000 0.899 24 L HN 0.390 nan 8.230 nan 0.000 0.433 25 L N -1.000 120.103 121.223 -0.200 0.000 2.395 25 L HA -0.110 4.231 4.340 0.001 0.000 0.218 25 L C 2.181 178.981 176.870 -0.116 0.000 1.130 25 L CA 0.681 55.425 54.840 -0.159 0.000 0.826 25 L CB -0.404 41.564 42.059 -0.153 0.000 0.941 25 L HN 0.232 nan 8.230 nan 0.000 0.451 26 K N -0.342 120.001 120.400 -0.096 0.000 2.486 26 K HA -0.010 4.310 4.320 0.001 0.000 0.194 26 K C 0.940 177.499 176.600 -0.067 0.000 1.033 26 K CA 1.095 57.339 56.287 -0.071 0.000 1.004 26 K CB 0.087 32.556 32.500 -0.050 0.000 0.798 26 K HN 0.337 nan 8.250 nan 0.000 0.495 27 T N -2.156 112.351 114.554 -0.079 0.000 3.380 27 T HA 0.247 4.597 4.350 0.001 0.000 0.289 27 T C -0.312 174.338 174.700 -0.083 0.000 1.012 27 T CA -0.592 61.466 62.100 -0.070 0.000 0.944 27 T CB 0.285 69.118 68.868 -0.058 0.000 1.172 27 T HN -0.090 nan 8.240 nan 0.000 0.502 28 Q N 1.947 121.684 119.800 -0.105 0.000 2.313 28 Q HA 0.409 4.749 4.340 0.001 0.000 0.255 28 Q C -2.902 172.989 176.000 -0.182 0.000 0.944 28 Q CA -1.606 54.120 55.803 -0.127 0.000 0.881 28 Q CB 2.727 31.399 28.738 -0.109 0.000 1.375 28 Q HN 0.155 nan 8.270 nan 0.000 0.422 29 P HA 0.016 nan 4.420 nan 0.000 0.270 29 P C 0.368 177.408 177.300 -0.432 0.000 1.223 29 P CA 0.004 62.817 63.100 -0.479 0.000 0.785 29 P CB 0.907 31.999 31.700 -1.014 0.000 0.923 30 L N 0.703 121.726 121.223 -0.334 0.000 2.191 30 L HA -0.189 4.151 4.340 0.001 0.000 0.212 30 L C 2.322 179.141 176.870 -0.084 0.000 1.103 30 L CA 1.451 56.201 54.840 -0.150 0.000 0.769 30 L CB -1.156 40.868 42.059 -0.058 0.000 0.908 30 L HN 0.470 nan 8.230 nan 0.000 0.438 31 Y N -2.267 118.041 120.300 0.014 0.000 2.578 31 Y HA 0.049 4.599 4.550 0.000 0.000 0.297 31 Y C 1.451 177.366 175.900 0.024 0.000 1.176 31 Y CA 0.004 58.114 58.100 0.017 0.000 1.315 31 Y CB -0.708 37.757 38.460 0.010 0.000 1.031 31 Y HN 0.083 nan 8.280 nan 0.000 0.524 32 D N -0.442 119.945 120.400 -0.021 0.000 2.716 32 D HA 0.160 4.800 4.640 0.001 0.000 0.273 32 D C -0.040 176.293 176.300 0.055 0.000 1.024 32 D CA 1.070 55.093 54.000 0.040 0.000 0.944 32 D CB 0.486 41.273 40.800 -0.021 0.000 1.186 32 D HN 0.166 nan 8.370 nan 0.000 0.485 33 T N 0.520 115.084 114.554 0.017 0.000 2.993 33 T HA 0.562 4.912 4.350 0.001 0.000 0.312 33 T C -0.858 173.876 174.700 0.057 0.000 1.115 33 T CA -0.661 61.492 62.100 0.089 0.000 1.027 33 T CB 2.924 71.853 68.868 0.102 0.000 1.116 33 T HN -0.204 nan 8.240 nan 0.000 0.464 34 Q N 0.593 120.466 119.800 0.122 0.000 2.456 34 Q HA 0.708 5.049 4.340 0.001 0.000 0.284 34 Q C -1.304 174.773 176.000 0.128 0.000 1.061 34 Q CA -0.931 54.917 55.803 0.075 0.000 0.799 34 Q CB 3.202 31.971 28.738 0.053 0.000 1.445 34 Q HN 0.493 nan 8.270 nan 0.000 0.411 35 V N 1.286 121.231 119.914 0.051 0.000 2.509 35 V HA 0.344 4.465 4.120 0.001 0.000 0.284 35 V C -0.188 175.937 176.094 0.053 0.000 1.047 35 V CA 0.037 62.374 62.300 0.062 0.000 0.952 35 V CB 1.632 33.439 31.823 -0.027 0.000 0.988 35 V HN 0.839 nan 8.190 nan 0.000 0.469 36 S N 5.515 121.271 115.700 0.093 0.000 2.560 36 S HA 0.268 4.738 4.470 0.001 0.000 0.284 36 S C -0.473 174.160 174.600 0.054 0.000 1.327 36 S CA -0.341 57.915 58.200 0.092 0.000 1.055 36 S CB 0.657 63.927 63.200 0.116 0.000 0.868 36 S HN 0.802 nan 8.310 nan 0.000 0.506 37 V N 5.242 125.213 119.914 0.096 0.000 2.334 37 V HA 0.335 4.456 4.120 0.001 0.000 0.281 37 V C 0.416 176.646 176.094 0.225 0.000 1.016 37 V CA -0.703 61.625 62.300 0.047 0.000 0.832 37 V CB 1.153 32.925 31.823 -0.086 0.000 0.999 37 V HN 0.949 nan 8.190 nan 0.000 0.439 38 S N 3.045 118.857 115.700 0.187 0.000 2.576 38 S HA 0.293 4.763 4.470 0.001 0.000 0.276 38 S C -0.144 174.726 174.600 0.450 0.000 1.339 38 S CA -0.145 58.282 58.200 0.378 0.000 1.039 38 S CB 0.125 63.607 63.200 0.470 0.000 0.902 38 S HN 0.750 nan 8.310 nan 0.000 0.516 39 H N 0.967 120.308 119.070 0.452 0.000 2.610 39 H HA 0.491 5.048 4.556 0.001 0.000 0.336 39 H C 0.527 176.093 175.328 0.397 0.000 1.087 39 H CA 0.502 56.810 56.048 0.434 0.000 1.405 39 H CB 1.158 31.164 29.762 0.406 0.000 1.460 39 H HN 0.449 nan 8.280 nan 0.000 0.538 40 T N 0.255 115.002 114.554 0.321 0.000 2.868 40 T HA 0.208 4.558 4.350 0.001 0.000 0.306 40 T C 0.940 175.688 174.700 0.080 0.000 1.224 40 T CA -0.176 61.928 62.100 0.006 0.000 1.012 40 T CB 0.963 69.499 68.868 -0.554 0.000 1.221 40 T HN 0.748 nan 8.240 nan 0.000 0.499 41 T N -0.022 114.465 114.554 -0.111 0.000 3.044 41 T HA 0.209 4.560 4.350 0.001 0.000 0.250 41 T C 0.924 175.632 174.700 0.014 0.000 1.081 41 T CA -0.234 61.886 62.100 0.033 0.000 1.040 41 T CB -0.188 68.703 68.868 0.038 0.000 0.962 41 T HN 0.752 nan 8.240 nan 0.000 0.506 42 R N 0.907 121.351 120.500 -0.092 0.000 2.726 42 R HA 0.319 4.659 4.340 0.001 0.000 0.272 42 R C -0.336 176.006 176.300 0.071 0.000 1.097 42 R CA -0.757 55.325 56.100 -0.030 0.000 1.198 42 R CB 0.251 30.504 30.300 -0.079 0.000 1.114 42 R HN 0.031 nan 8.270 nan 0.000 0.550 43 Q N 1.010 120.812 119.800 0.003 0.000 2.304 43 Q HA 0.236 4.577 4.340 0.001 0.000 0.260 43 Q C -2.063 173.833 176.000 -0.174 0.000 0.965 43 Q CA -1.813 53.944 55.803 -0.078 0.000 0.898 43 Q CB 1.083 29.784 28.738 -0.062 0.000 1.196 43 Q HN 0.503 nan 8.270 nan 0.000 0.402 44 P HA 0.048 nan 4.420 nan 0.000 0.266 44 P C -0.124 177.024 177.300 -0.253 0.000 1.195 44 P CA 0.325 63.010 63.100 -0.691 0.000 0.768 44 P CB 0.718 31.844 31.700 -0.956 0.000 0.838 45 R N 3.304 123.732 120.500 -0.119 0.000 2.527 45 R HA 0.447 4.788 4.340 0.001 0.000 0.243 45 R C -2.070 174.181 176.300 -0.083 0.000 1.206 45 R CA -1.789 54.273 56.100 -0.062 0.000 1.134 45 R CB -0.658 29.642 30.300 -0.000 0.000 1.347 45 R HN 0.330 nan 8.270 nan 0.000 0.580 46 P HA 0.030 nan 4.420 nan 0.000 0.267 46 P C 0.330 177.587 177.300 -0.072 0.000 1.205 46 P CA 0.863 63.929 63.100 -0.056 0.000 0.765 46 P CB 0.694 32.373 31.700 -0.035 0.000 0.828 47 G N 2.427 111.185 108.800 -0.070 0.000 2.527 47 G HA2 -0.243 3.717 3.960 0.001 0.000 0.218 47 G HA3 -0.243 3.717 3.960 0.001 0.000 0.218 47 G C 0.042 174.864 174.900 -0.130 0.000 1.177 47 G CA -0.354 44.699 45.100 -0.078 0.000 0.695 47 G HN 0.574 nan 8.290 nan 0.000 0.517 48 E N 0.764 120.820 120.200 -0.240 0.000 2.568 48 E HA 0.314 4.665 4.350 0.001 0.000 0.262 48 E C -0.132 176.503 176.600 0.058 0.000 0.961 48 E CA 0.814 57.076 56.400 -0.230 0.000 0.945 48 E CB 1.886 31.587 29.700 0.000 0.000 0.924 48 E HN 0.831 nan 8.360 nan 0.000 0.467 49 V N 4.542 124.625 119.914 0.282 0.000 2.638 49 V HA 0.102 4.222 4.120 0.001 0.000 0.306 49 V C -0.401 175.926 176.094 0.387 0.000 1.052 49 V CA -0.804 61.657 62.300 0.268 0.000 0.885 49 V CB 1.717 33.642 31.823 0.170 0.000 0.999 49 V HN 0.812 nan 8.190 nan 0.000 0.424 50 H N 5.350 124.614 119.070 0.324 0.000 3.157 50 H HA 0.269 4.825 4.556 0.000 0.000 0.299 50 H C 1.155 176.491 175.328 0.014 0.000 0.961 50 H CA 1.775 58.005 56.048 0.303 0.000 1.428 50 H CB 0.777 30.721 29.762 0.304 0.000 1.459 50 H HN 1.337 nan 8.280 nan 0.000 0.566 51 G N 3.976 112.349 108.800 -0.711 0.000 2.307 51 G HA2 -0.261 3.700 3.960 0.001 0.000 0.210 51 G HA3 -0.261 3.700 3.960 0.001 0.000 0.210 51 G C 0.933 175.481 174.900 -0.585 0.000 1.005 51 G CA 0.366 44.969 45.100 -0.829 0.000 0.634 51 G HN 0.596 nan 8.290 nan 0.000 0.496 52 E N -0.516 119.493 120.200 -0.318 0.000 2.110 52 E HA 0.161 4.512 4.350 0.001 0.000 0.194 52 E C 2.011 178.408 176.600 -0.339 0.000 0.944 52 E CA 0.464 56.708 56.400 -0.260 0.000 0.899 52 E CB 0.317 29.947 29.700 -0.116 0.000 0.907 52 E HN 0.557 nan 8.360 nan 0.000 0.473 53 H N -1.593 117.362 119.070 -0.191 0.000 2.372 53 H HA 0.132 4.688 4.556 0.000 0.000 0.301 53 H C -0.185 174.727 175.328 -0.693 0.000 1.065 53 H CA 1.210 57.080 56.048 -0.297 0.000 1.364 53 H CB 0.275 30.030 29.762 -0.012 0.000 1.406 53 H HN 0.069 nan 8.280 nan 0.000 0.521 54 Y N -2.044 118.077 120.300 -0.299 0.000 2.625 54 Y HA 0.283 4.833 4.550 0.000 0.000 0.338 54 Y C -1.266 174.153 175.900 -0.802 0.000 1.123 54 Y CA -1.467 56.235 58.100 -0.664 0.000 1.046 54 Y CB 1.196 38.925 38.460 -1.218 0.000 1.299 54 Y HN -0.163 nan 8.280 nan 0.000 0.464 55 F N 2.660 122.431 119.950 -0.299 0.000 2.351 55 F HA 0.353 4.881 4.527 0.001 0.000 0.362 55 F C -0.717 175.061 175.800 -0.037 0.000 1.131 55 F CA -0.379 57.477 58.000 -0.240 0.000 1.187 55 F CB -0.101 38.429 39.000 -0.783 0.000 1.434 55 F HN 0.204 nan 8.300 nan 0.000 0.553 56 F N 3.775 124.049 119.950 0.541 0.000 2.438 56 F HA 0.406 4.933 4.527 0.000 0.000 0.360 56 F C 0.400 176.326 175.800 0.211 0.000 1.118 56 F CA -0.671 57.503 58.000 0.290 0.000 1.164 56 F CB 0.346 39.453 39.000 0.179 0.000 1.131 56 F HN 0.143 nan 8.300 nan 0.000 0.527 57 V N 0.651 120.805 119.914 0.400 0.000 3.126 57 V HA 0.580 4.701 4.120 0.001 0.000 0.314 57 V C -0.444 175.813 176.094 0.271 0.000 1.138 57 V CA -1.247 61.242 62.300 0.314 0.000 1.034 57 V CB 1.922 33.970 31.823 0.374 0.000 1.075 57 V HN 0.529 nan 8.190 nan 0.000 0.442 58 N N 0.597 119.421 118.700 0.207 0.000 2.525 58 N HA 0.170 4.910 4.740 0.001 0.000 0.271 58 N C 0.918 176.567 175.510 0.233 0.000 1.194 58 N CA 0.453 53.618 53.050 0.191 0.000 0.964 58 N CB 0.789 39.359 38.487 0.137 0.000 1.126 58 N HN 1.129 nan 8.380 nan 0.000 0.452 59 H N 1.525 120.676 119.070 0.136 0.000 2.444 59 H HA -0.191 4.365 4.556 0.000 0.000 0.294 59 H C 0.629 176.024 175.328 0.110 0.000 1.125 59 H CA 2.194 58.321 56.048 0.132 0.000 1.230 59 H CB 0.421 30.248 29.762 0.107 0.000 1.361 59 H HN 0.577 nan 8.280 nan 0.000 0.508 60 D N 0.167 120.646 120.400 0.132 0.000 2.091 60 D HA -0.120 4.520 4.640 0.001 0.000 0.199 60 D C 1.987 178.298 176.300 0.019 0.000 0.980 60 D CA 1.117 55.149 54.000 0.053 0.000 0.831 60 D CB -0.298 40.554 40.800 0.087 0.000 0.987 60 D HN 0.598 nan 8.370 nan 0.000 0.460 61 E N -0.006 120.231 120.200 0.062 0.000 2.171 61 E HA -0.192 4.158 4.350 0.001 0.000 0.197 61 E C 1.898 178.505 176.600 0.011 0.000 0.997 61 E CA 0.611 57.032 56.400 0.035 0.000 0.810 61 E CB -0.139 29.606 29.700 0.075 0.000 0.738 61 E HN 0.176 nan 8.360 nan 0.000 0.467 62 F N 1.466 121.376 119.950 -0.067 0.000 2.060 62 F HA -0.160 4.367 4.527 0.000 0.000 0.295 62 F C 2.218 177.911 175.800 -0.178 0.000 1.120 62 F CA 1.541 59.495 58.000 -0.076 0.000 1.205 62 F CB 0.013 38.914 39.000 -0.166 0.000 0.986 62 F HN -0.207 nan 8.300 nan 0.000 0.470 63 K N 0.092 120.466 120.400 -0.042 0.000 2.103 63 K HA -0.225 4.095 4.320 0.001 0.000 0.207 63 K C 1.902 178.438 176.600 -0.108 0.000 1.048 63 K CA 1.954 58.156 56.287 -0.142 0.000 0.930 63 K CB -0.254 32.121 32.500 -0.210 0.000 0.716 63 K HN 0.394 nan 8.250 nan 0.000 0.444 64 E N 0.442 120.582 120.200 -0.100 0.000 2.070 64 E HA -0.235 4.115 4.350 0.001 0.000 0.197 64 E C 2.021 178.519 176.600 -0.169 0.000 1.004 64 E CA 1.649 57.981 56.400 -0.114 0.000 0.805 64 E CB -0.165 29.471 29.700 -0.106 0.000 0.744 64 E HN 0.308 nan 8.360 nan 0.000 0.451 65 M N 0.359 119.813 119.600 -0.244 0.000 2.159 65 M HA -0.151 4.329 4.480 0.001 0.000 0.263 65 M C 2.238 178.361 176.300 -0.295 0.000 1.063 65 M CA 0.978 56.024 55.300 -0.423 0.000 1.110 65 M CB -0.179 31.936 32.600 -0.807 0.000 1.374 65 M HN 0.125 nan 8.290 nan 0.000 0.411 66 I N 0.325 120.816 120.570 -0.131 0.000 2.142 66 I HA -0.251 3.919 4.170 0.001 0.000 0.240 66 I C 2.761 178.835 176.117 -0.072 0.000 1.078 66 I CA 2.064 63.310 61.300 -0.091 0.000 1.343 66 I CB -1.720 36.184 38.000 -0.161 0.000 1.046 66 I HN 0.375 nan 8.210 nan 0.000 0.405 67 S N 2.452 118.103 115.700 -0.082 0.000 2.370 67 S HA -0.228 4.242 4.470 0.001 0.000 0.226 67 S C 1.799 176.358 174.600 -0.068 0.000 1.033 67 S CA 1.081 59.245 58.200 -0.060 0.000 1.011 67 S CB -0.748 62.416 63.200 -0.058 0.000 0.852 67 S HN 0.642 nan 8.310 nan 0.000 0.457 68 R N 1.353 121.788 120.500 -0.109 0.000 2.547 68 R HA 0.211 4.552 4.340 0.001 0.000 0.258 68 R C -0.280 175.944 176.300 -0.126 0.000 1.115 68 R CA 0.268 56.299 56.100 -0.115 0.000 1.152 68 R CB -0.963 29.251 30.300 -0.144 0.000 1.221 68 R HN 0.148 nan 8.270 nan 0.000 0.539 69 D N 0.654 120.999 120.400 -0.092 0.000 2.982 69 D HA -0.215 4.426 4.640 0.001 0.000 0.207 69 D C 0.238 176.455 176.300 -0.138 0.000 1.258 69 D CA 0.993 54.953 54.000 -0.067 0.000 0.758 69 D CB -0.291 40.490 40.800 -0.030 0.000 0.886 69 D HN 0.655 nan 8.370 nan 0.000 0.389 70 A N 2.137 124.797 122.820 -0.267 0.000 2.167 70 A HA 0.203 4.523 4.320 0.001 0.000 0.208 70 A C 0.601 177.901 177.584 -0.474 0.000 1.198 70 A CA -0.043 51.734 52.037 -0.433 0.000 0.863 70 A CB 0.373 18.980 19.000 -0.655 0.000 0.904 70 A HN 0.233 nan 8.150 nan 0.000 0.484 71 F N -1.044 118.820 119.950 -0.144 0.000 2.377 71 F HA 0.448 4.975 4.527 0.000 0.000 0.328 71 F C 1.094 176.898 175.800 0.007 0.000 1.094 71 F CA -0.767 57.190 58.000 -0.072 0.000 1.093 71 F CB 1.017 40.001 39.000 -0.027 0.000 1.214 71 F HN -0.052 nan 8.300 nan 0.000 0.518 72 L N 0.589 121.962 121.223 0.250 0.000 2.298 72 L HA 0.129 4.470 4.340 0.001 0.000 0.209 72 L C 0.002 176.953 176.870 0.136 0.000 1.084 72 L CA 1.125 56.049 54.840 0.140 0.000 0.816 72 L CB -0.535 41.585 42.059 0.102 0.000 0.967 72 L HN 0.743 nan 8.230 nan 0.000 0.460 73 E N -1.180 119.127 120.200 0.177 0.000 2.372 73 E HA 0.431 4.781 4.350 0.001 0.000 0.279 73 E C -0.875 175.807 176.600 0.137 0.000 0.946 73 E CA -0.817 55.638 56.400 0.092 0.000 0.769 73 E CB 1.020 30.734 29.700 0.025 0.000 1.230 73 E HN 0.197 nan 8.360 nan 0.000 0.442 74 H N -0.001 119.080 119.070 0.019 0.000 3.008 74 H HA 0.942 5.499 4.556 0.000 0.000 0.354 74 H C -1.596 173.760 175.328 0.048 0.000 1.252 74 H CA -0.968 55.083 56.048 0.005 0.000 1.117 74 H CB 1.332 31.057 29.762 -0.061 0.000 1.857 74 H HN 1.052 nan 8.280 nan 0.000 0.547 75 A N 1.140 124.086 122.820 0.211 0.000 2.608 75 A HA 0.379 4.700 4.320 0.001 0.000 0.292 75 A C -1.244 176.460 177.584 0.200 0.000 1.066 75 A CA -0.688 51.425 52.037 0.127 0.000 0.676 75 A CB 2.059 21.065 19.000 0.009 0.000 1.277 75 A HN 0.823 nan 8.150 nan 0.000 0.413 76 E N 0.551 120.819 120.200 0.113 0.000 2.231 76 E HA 0.647 4.997 4.350 0.001 0.000 0.277 76 E C -1.474 175.144 176.600 0.030 0.000 0.999 76 E CA -0.465 55.918 56.400 -0.028 0.000 0.827 76 E CB 1.407 31.011 29.700 -0.160 0.000 1.101 76 E HN 0.500 nan 8.360 nan 0.000 0.393 77 V N 5.401 125.370 119.914 0.092 0.000 2.668 77 V HA 0.183 4.303 4.120 0.001 0.000 0.304 77 V C -0.424 175.830 176.094 0.267 0.000 1.071 77 V CA -0.661 61.716 62.300 0.127 0.000 0.894 77 V CB 1.306 33.087 31.823 -0.070 0.000 1.008 77 V HN 0.912 nan 8.190 nan 0.000 0.425 78 F N 3.775 123.720 119.950 -0.009 0.000 3.100 78 F HA -0.261 4.267 4.527 0.000 0.000 0.283 78 F C 1.562 177.346 175.800 -0.027 0.000 0.841 78 F CA 2.282 60.277 58.000 -0.008 0.000 1.026 78 F CB -1.228 37.780 39.000 0.013 0.000 1.209 78 F HN 1.074 nan 8.300 nan 0.000 0.487 79 G N -1.260 107.577 108.800 0.062 0.000 2.260 79 G HA2 -0.199 3.762 3.960 0.001 0.000 0.179 79 G HA3 -0.199 3.762 3.960 0.001 0.000 0.179 79 G C -0.036 174.770 174.900 -0.157 0.000 1.002 79 G CA -0.035 45.026 45.100 -0.064 0.000 0.677 79 G HN 0.561 nan 8.290 nan 0.000 0.486 80 N N -0.887 117.730 118.700 -0.139 0.000 2.380 80 N HA 0.693 5.433 4.740 0.001 0.000 0.290 80 N C -1.121 174.110 175.510 -0.464 0.000 1.236 80 N CA -0.592 52.277 53.050 -0.302 0.000 0.780 80 N CB 1.081 39.407 38.487 -0.268 0.000 1.438 80 N HN 0.163 nan 8.380 nan 0.000 0.491 81 Y N 0.592 120.593 120.300 -0.499 0.000 2.323 81 Y HA 0.418 4.968 4.550 0.000 0.000 0.331 81 Y C -0.724 174.723 175.900 -0.754 0.000 1.092 81 Y CA -0.151 57.501 58.100 -0.747 0.000 1.150 81 Y CB 0.676 38.179 38.460 -1.594 0.000 1.200 81 Y HN 0.390 nan 8.280 nan 0.000 0.472 82 Y N 0.831 121.091 120.300 -0.067 0.000 2.425 82 Y HA 0.753 5.303 4.550 0.000 0.000 0.344 82 Y C 0.311 176.345 175.900 0.222 0.000 0.969 82 Y CA -1.381 56.807 58.100 0.147 0.000 1.052 82 Y CB 2.297 40.811 38.460 0.090 0.000 1.215 82 Y HN 0.694 nan 8.280 nan 0.000 0.451 83 G N 0.072 109.069 108.800 0.328 0.000 2.698 83 G HA2 0.537 4.497 3.960 0.001 0.000 0.293 83 G HA3 0.537 4.497 3.960 0.001 0.000 0.293 83 G C -1.582 173.443 174.900 0.209 0.000 1.437 83 G CA -1.123 43.964 45.100 -0.022 0.000 0.852 83 G HN 0.393 nan 8.290 nan 0.000 0.499 84 T N 0.139 114.872 114.554 0.298 0.000 2.781 84 T HA 0.499 4.850 4.350 0.001 0.000 0.305 84 T C 0.716 175.680 174.700 0.439 0.000 1.001 84 T CA -0.334 61.983 62.100 0.363 0.000 0.950 84 T CB 1.146 70.153 68.868 0.231 0.000 0.955 84 T HN 0.822 nan 8.240 nan 0.000 0.471 85 S N 2.337 118.300 115.700 0.437 0.000 2.561 85 S HA -0.014 4.456 4.470 0.001 0.000 0.294 85 S C 1.582 176.200 174.600 0.031 0.000 1.294 85 S CA -0.330 57.915 58.200 0.076 0.000 1.055 85 S CB 0.504 63.683 63.200 -0.035 0.000 0.819 85 S HN 0.816 nan 8.310 nan 0.000 0.503 86 R N 2.618 123.074 120.500 -0.074 0.000 2.062 86 R HA -0.020 4.321 4.340 0.001 0.000 0.226 86 R C 2.241 178.504 176.300 -0.062 0.000 1.125 86 R CA 1.372 57.444 56.100 -0.047 0.000 0.966 86 R CB -0.477 29.782 30.300 -0.069 0.000 0.861 86 R HN 0.934 nan 8.270 nan 0.000 0.433 87 E N 0.354 120.487 120.200 -0.111 0.000 2.058 87 E HA -0.232 4.119 4.350 0.001 0.000 0.194 87 E C 1.732 178.294 176.600 -0.064 0.000 0.997 87 E CA 1.448 57.788 56.400 -0.099 0.000 0.801 87 E CB -0.131 29.484 29.700 -0.142 0.000 0.746 87 E HN 0.456 nan 8.360 nan 0.000 0.450 88 A N 0.794 123.577 122.820 -0.061 0.000 1.883 88 A HA -0.206 4.114 4.320 0.001 0.000 0.217 88 A C 2.121 179.724 177.584 0.032 0.000 1.186 88 A CA 1.607 53.638 52.037 -0.012 0.000 0.624 88 A CB -0.605 18.401 19.000 0.010 0.000 0.822 88 A HN 0.302 nan 8.150 nan 0.000 0.444 89 I N 0.002 120.592 120.570 0.034 0.000 2.142 89 I HA -0.222 3.948 4.170 0.001 0.000 0.240 89 I C 2.416 178.542 176.117 0.014 0.000 1.078 89 I CA 1.853 63.175 61.300 0.036 0.000 1.343 89 I CB -0.481 37.542 38.000 0.037 0.000 1.046 89 I HN 0.418 nan 8.210 nan 0.000 0.405 90 E N -0.336 119.860 120.200 -0.007 0.000 2.160 90 E HA -0.279 4.071 4.350 0.001 0.000 0.195 90 E C 2.181 178.774 176.600 -0.012 0.000 0.991 90 E CA 0.972 57.360 56.400 -0.019 0.000 0.810 90 E CB -0.171 29.508 29.700 -0.036 0.000 0.742 90 E HN 0.572 nan 8.360 nan 0.000 0.466 91 Q N 0.244 120.040 119.800 -0.006 0.000 2.050 91 Q HA -0.149 4.191 4.340 0.001 0.000 0.202 91 Q C 2.406 178.415 176.000 0.015 0.000 0.980 91 Q CA 1.416 57.220 55.803 0.001 0.000 0.840 91 Q CB 0.081 28.821 28.738 0.003 0.000 0.898 91 Q HN 0.182 nan 8.270 nan 0.000 0.424 92 V N 1.230 121.160 119.914 0.027 0.000 2.270 92 V HA -0.270 3.850 4.120 0.001 0.000 0.245 92 V C 2.298 178.412 176.094 0.034 0.000 1.043 92 V CA 1.504 63.827 62.300 0.039 0.000 1.014 92 V CB -0.653 31.202 31.823 0.052 0.000 0.645 92 V HN 0.356 nan 8.190 nan 0.000 0.447 93 L N 0.498 121.735 121.223 0.023 0.000 2.081 93 L HA -0.231 4.110 4.340 0.001 0.000 0.212 93 L C 2.724 179.601 176.870 0.012 0.000 1.080 93 L CA 1.710 56.558 54.840 0.014 0.000 0.754 93 L CB -0.925 41.131 42.059 -0.004 0.000 0.893 93 L HN 0.391 nan 8.230 nan 0.000 0.433 94 A N 0.013 122.837 122.820 0.006 0.000 2.019 94 A HA -0.196 4.124 4.320 0.001 0.000 0.219 94 A C 2.317 179.908 177.584 0.012 0.000 1.164 94 A CA 2.061 54.100 52.037 0.003 0.000 0.644 94 A CB -0.820 18.178 19.000 -0.003 0.000 0.805 94 A HN 0.550 nan 8.150 nan 0.000 0.449 95 T N -4.465 110.102 114.554 0.022 0.000 3.129 95 T HA 0.386 4.736 4.350 0.001 0.000 0.251 95 T C 1.262 175.986 174.700 0.040 0.000 1.117 95 T CA 1.071 63.189 62.100 0.030 0.000 1.034 95 T CB -0.115 68.777 68.868 0.040 0.000 0.968 95 T HN 1.722 nan 8.240 nan 0.000 0.526 96 G N 0.426 109.249 108.800 0.038 0.000 2.132 96 G HA2 -0.175 3.785 3.960 0.001 0.000 0.228 96 G HA3 -0.175 3.785 3.960 0.001 0.000 0.228 96 G C -0.103 174.838 174.900 0.068 0.000 1.000 96 G CA -0.125 45.002 45.100 0.046 0.000 0.693 96 G HN 0.681 nan 8.290 nan 0.000 0.515 97 V N 0.819 120.775 119.914 0.070 0.000 2.539 97 V HA 0.474 4.594 4.120 0.001 0.000 0.292 97 V C 0.104 176.252 176.094 0.090 0.000 1.045 97 V CA -0.877 61.475 62.300 0.087 0.000 0.945 97 V CB 1.719 33.591 31.823 0.082 0.000 0.993 97 V HN 0.249 nan 8.190 nan 0.000 0.464 98 D N 2.636 123.112 120.400 0.127 0.000 2.304 98 D HA 0.423 5.064 4.640 0.001 0.000 0.250 98 D C -0.444 175.961 176.300 0.174 0.000 1.107 98 D CA 0.093 54.191 54.000 0.164 0.000 0.885 98 D CB 1.901 42.867 40.800 0.277 0.000 1.192 98 D HN 0.218 nan 8.370 nan 0.000 0.436 99 V N 3.057 123.035 119.914 0.107 0.000 2.495 99 V HA 0.349 4.469 4.120 0.001 0.000 0.298 99 V C -0.478 175.652 176.094 0.059 0.000 1.031 99 V CA -0.778 61.595 62.300 0.122 0.000 0.871 99 V CB 1.251 33.120 31.823 0.075 0.000 0.988 99 V HN 0.329 nan 8.190 nan 0.000 0.432 100 F N 4.724 124.744 119.950 0.117 0.000 2.385 100 F HA 0.525 5.052 4.527 0.001 0.000 0.360 100 F C 0.048 175.898 175.800 0.084 0.000 1.122 100 F CA -0.325 57.742 58.000 0.113 0.000 1.090 100 F CB 1.359 40.387 39.000 0.047 0.000 1.150 100 F HN 0.241 nan 8.300 nan 0.000 0.472 101 L N 4.545 125.887 121.223 0.200 0.000 2.276 101 L HA 0.331 4.672 4.340 0.001 0.000 0.286 101 L C -0.637 176.330 176.870 0.161 0.000 1.024 101 L CA -0.582 54.350 54.840 0.155 0.000 0.826 101 L CB 0.589 42.717 42.059 0.115 0.000 1.211 101 L HN 0.450 nan 8.230 nan 0.000 0.422 102 D N 6.856 127.336 120.400 0.134 0.000 2.380 102 D HA 0.436 5.076 4.640 0.001 0.000 0.230 102 D C -0.510 175.841 176.300 0.084 0.000 1.154 102 D CA -0.023 54.040 54.000 0.105 0.000 0.859 102 D CB 0.441 41.282 40.800 0.069 0.000 1.045 102 D HN 0.433 nan 8.370 nan 0.000 0.495 103 I N -0.166 120.459 120.570 0.091 0.000 3.279 103 I HA 0.478 4.648 4.170 0.001 0.000 0.315 103 I C -0.407 175.760 176.117 0.084 0.000 1.225 103 I CA -1.200 60.141 61.300 0.068 0.000 0.947 103 I CB 1.780 39.820 38.000 0.066 0.000 1.293 103 I HN 0.090 nan 8.210 nan 0.000 0.468 104 D N 1.918 122.339 120.400 0.036 0.000 2.383 104 D HA -0.005 4.636 4.640 0.001 0.000 0.248 104 D C 1.118 177.468 176.300 0.084 0.000 1.170 104 D CA -0.602 53.435 54.000 0.062 0.000 0.977 104 D CB 0.895 41.655 40.800 -0.067 0.000 1.120 104 D HN 0.959 nan 8.370 nan 0.000 0.481 105 W N 0.702 122.100 121.300 0.163 0.000 2.341 105 W HA -0.241 4.420 4.660 0.000 0.000 0.283 105 W C 1.426 177.926 176.519 -0.032 0.000 1.215 105 W CA 0.831 58.259 57.345 0.138 0.000 1.211 105 W CB -0.907 28.548 29.460 -0.008 0.000 1.131 105 W HN 0.502 nan 8.180 nan 0.000 0.552 106 Q N 0.926 120.074 119.800 -1.086 0.000 1.994 106 Q HA -0.012 4.328 4.340 0.001 0.000 0.198 106 Q C 2.815 178.553 176.000 -0.436 0.000 0.976 106 Q CA 2.276 57.425 55.803 -1.090 0.000 0.828 106 Q CB -0.754 27.270 28.738 -1.191 0.000 0.894 106 Q HN 0.285 nan 8.270 nan 0.000 0.432 107 G N 0.389 109.012 108.800 -0.295 0.000 2.440 107 G HA2 -0.316 3.644 3.960 0.001 0.000 0.218 107 G HA3 -0.316 3.644 3.960 0.001 0.000 0.218 107 G C 1.432 176.297 174.900 -0.058 0.000 1.154 107 G CA 1.024 46.046 45.100 -0.130 0.000 0.767 107 G HN 0.497 nan 8.290 nan 0.000 0.552 108 A N 0.625 123.437 122.820 -0.013 0.000 1.884 108 A HA -0.219 4.101 4.320 0.001 0.000 0.219 108 A C 2.342 179.913 177.584 -0.020 0.000 1.197 108 A CA 2.192 54.256 52.037 0.045 0.000 0.637 108 A CB -0.607 18.496 19.000 0.172 0.000 0.827 108 A HN 0.472 nan 8.150 nan 0.000 0.450 109 Q N -0.974 118.803 119.800 -0.037 0.000 2.167 109 Q HA -0.195 4.146 4.340 0.001 0.000 0.202 109 Q C 2.302 178.280 176.000 -0.038 0.000 0.970 109 Q CA 1.475 57.256 55.803 -0.035 0.000 0.855 109 Q CB -0.159 28.579 28.738 0.000 0.000 0.911 109 Q HN 0.784 nan 8.270 nan 0.000 0.438 110 Q N 0.123 119.891 119.800 -0.052 0.000 2.079 110 Q HA -0.117 4.223 4.340 0.001 0.000 0.200 110 Q C 2.012 178.003 176.000 -0.015 0.000 0.974 110 Q CA 1.024 56.804 55.803 -0.038 0.000 0.840 110 Q CB 0.045 28.751 28.738 -0.054 0.000 0.898 110 Q HN 0.438 nan 8.270 nan 0.000 0.430 111 I N -0.069 120.496 120.570 -0.008 0.000 2.193 111 I HA -0.211 3.959 4.170 0.001 0.000 0.240 111 I C 2.431 178.544 176.117 -0.006 0.000 1.084 111 I CA 0.769 62.071 61.300 0.005 0.000 1.365 111 I CB -0.292 37.721 38.000 0.022 0.000 1.064 111 I HN 0.075 nan 8.210 nan 0.000 0.410 112 R N 0.523 121.012 120.500 -0.018 0.000 2.154 112 R HA -0.295 4.045 4.340 0.001 0.000 0.248 112 R C 2.287 178.576 176.300 -0.019 0.000 1.155 112 R CA 1.929 58.011 56.100 -0.029 0.000 0.979 112 R CB -0.197 30.066 30.300 -0.062 0.000 0.869 112 R HN 0.352 nan 8.270 nan 0.000 0.452 113 Q N 1.022 120.812 119.800 -0.017 0.000 1.965 113 Q HA -0.150 4.190 4.340 0.001 0.000 0.200 113 Q C 1.147 177.142 176.000 -0.007 0.000 0.981 113 Q CA 1.979 57.775 55.803 -0.011 0.000 0.834 113 Q CB 0.097 28.829 28.738 -0.011 0.000 0.900 113 Q HN 0.200 nan 8.270 nan 0.000 0.426 114 K N -0.843 119.553 120.400 -0.007 0.000 2.487 114 K HA 0.143 4.463 4.320 0.001 0.000 0.192 114 K C -0.079 176.509 176.600 -0.020 0.000 1.027 114 K CA 0.139 56.419 56.287 -0.012 0.000 1.054 114 K CB 0.492 32.989 32.500 -0.006 0.000 0.824 114 K HN 0.219 nan 8.250 nan 0.000 0.510 115 M N 1.490 121.083 119.600 -0.012 0.000 2.720 115 M HA 0.160 4.640 4.480 0.001 0.000 0.250 115 M C -2.306 174.006 176.300 0.020 0.000 1.280 115 M CA -1.770 53.522 55.300 -0.013 0.000 0.579 115 M CB 1.073 33.665 32.600 -0.013 0.000 1.469 115 M HN -0.182 nan 8.290 nan 0.000 0.416 116 P HA -0.106 nan 4.420 nan 0.000 0.225 116 P C 0.762 178.164 177.300 0.170 0.000 1.148 116 P CA 1.453 64.612 63.100 0.097 0.000 0.779 116 P CB 0.067 31.837 31.700 0.116 0.000 0.780 117 H N -0.065 118.972 119.070 -0.054 0.000 2.551 117 H HA 0.325 4.881 4.556 0.000 0.000 0.266 117 H C 0.990 176.261 175.328 -0.095 0.000 0.977 117 H CA -0.264 55.745 56.048 -0.066 0.000 1.163 117 H CB -0.742 28.983 29.762 -0.062 0.000 1.381 117 H HN 0.120 nan 8.280 nan 0.000 0.581 118 A N 1.490 124.326 122.820 0.026 0.000 2.440 118 A HA 0.308 4.628 4.320 0.001 0.000 0.251 118 A C 0.478 178.020 177.584 -0.071 0.000 1.089 118 A CA -0.335 51.665 52.037 -0.061 0.000 0.779 118 A CB 0.370 19.345 19.000 -0.041 0.000 1.022 118 A HN 0.254 nan 8.150 nan 0.000 0.492 119 R N 0.886 121.306 120.500 -0.134 0.000 2.573 119 R HA 0.621 4.961 4.340 0.001 0.000 0.272 119 R C -0.334 176.032 176.300 0.109 0.000 1.009 119 R CA -0.156 55.937 56.100 -0.013 0.000 1.059 119 R CB 1.647 31.960 30.300 0.023 0.000 1.112 119 R HN 0.888 nan 8.270 nan 0.000 0.517 120 S N 0.893 116.735 115.700 0.237 0.000 2.541 120 S HA 0.638 5.108 4.470 0.001 0.000 0.280 120 S C -0.427 174.500 174.600 0.545 0.000 1.112 120 S CA -0.874 57.547 58.200 0.369 0.000 0.925 120 S CB 1.336 64.690 63.200 0.255 0.000 1.067 120 S HN 0.479 nan 8.310 nan 0.000 0.479 121 I N 2.535 123.431 120.570 0.542 0.000 2.498 121 I HA 0.525 4.695 4.170 0.001 0.000 0.290 121 I C -1.406 174.875 176.117 0.273 0.000 1.032 121 I CA -0.642 60.917 61.300 0.432 0.000 1.073 121 I CB 1.950 40.129 38.000 0.298 0.000 1.251 121 I HN 0.720 nan 8.210 nan 0.000 0.426 122 F N 6.833 126.791 119.950 0.013 0.000 2.482 122 F HA 0.655 5.183 4.527 0.001 0.000 0.331 122 F C -0.729 175.036 175.800 -0.059 0.000 1.115 122 F CA -0.583 57.283 58.000 -0.223 0.000 0.955 122 F CB 1.251 39.997 39.000 -0.423 0.000 1.136 122 F HN 0.175 nan 8.300 nan 0.000 0.452 123 I N 6.349 126.639 120.570 -0.466 0.000 2.377 123 I HA 0.410 4.580 4.170 0.001 0.000 0.293 123 I C -0.845 175.137 176.117 -0.225 0.000 0.987 123 I CA -0.225 60.936 61.300 -0.231 0.000 1.185 123 I CB 1.530 39.414 38.000 -0.194 0.000 1.341 123 I HN 0.424 nan 8.210 nan 0.000 0.455 124 L N 7.268 128.477 121.223 -0.024 0.000 2.333 124 L HA 0.643 4.984 4.340 0.001 0.000 0.269 124 L C -2.311 174.554 176.870 -0.009 0.000 1.010 124 L CA -1.891 52.960 54.840 0.019 0.000 0.818 124 L CB 2.225 44.327 42.059 0.073 0.000 1.306 124 L HN 0.335 nan 8.230 nan 0.000 0.430 125 P HA 0.160 nan 4.420 nan 0.000 0.274 125 P C -2.352 174.945 177.300 -0.005 0.000 1.237 125 P CA -1.363 61.734 63.100 -0.005 0.000 0.793 125 P CB 0.410 32.108 31.700 -0.003 0.000 0.977 126 P HA -0.028 nan 4.420 nan 0.000 0.231 126 P C 0.241 177.536 177.300 -0.008 0.000 1.168 126 P CA 0.902 63.999 63.100 -0.003 0.000 0.779 126 P CB 0.302 32.003 31.700 0.002 0.000 0.844 127 S N -2.549 113.146 115.700 -0.007 0.000 2.643 127 S HA 0.384 4.854 4.470 0.001 0.000 0.270 127 S C 0.647 175.242 174.600 -0.009 0.000 1.166 127 S CA -0.758 57.436 58.200 -0.010 0.000 0.815 127 S CB 1.921 65.117 63.200 -0.007 0.000 1.139 127 S HN -0.176 nan 8.310 nan 0.000 0.472 128 K N 0.229 120.623 120.400 -0.011 0.000 2.062 128 K HA 0.179 4.499 4.320 0.001 0.000 0.205 128 K C 1.752 178.349 176.600 -0.004 0.000 1.051 128 K CA 1.530 57.812 56.287 -0.008 0.000 0.941 128 K CB -0.545 31.949 32.500 -0.010 0.000 0.719 128 K HN 0.672 nan 8.250 nan 0.000 0.440 129 I N 0.925 121.493 120.570 -0.004 0.000 2.163 129 I HA -0.256 3.914 4.170 0.001 0.000 0.243 129 I C 2.375 178.492 176.117 -0.001 0.000 1.085 129 I CA 1.450 62.749 61.300 -0.002 0.000 1.347 129 I CB -0.303 37.695 38.000 -0.002 0.000 1.044 129 I HN 0.291 nan 8.210 nan 0.000 0.408 130 E N 1.219 121.419 120.200 -0.001 0.000 2.110 130 E HA -0.246 4.104 4.350 0.001 0.000 0.193 130 E C 1.973 178.574 176.600 0.002 0.000 0.988 130 E CA 1.259 57.660 56.400 0.001 0.000 0.804 130 E CB -0.283 29.419 29.700 0.003 0.000 0.745 130 E HN 0.344 nan 8.360 nan 0.000 0.458 131 L N 0.762 121.985 121.223 0.001 0.000 2.056 131 L HA -0.088 4.252 4.340 0.001 0.000 0.207 131 L C 1.878 178.750 176.870 0.004 0.000 1.078 131 L CA 2.537 57.379 54.840 0.003 0.000 0.749 131 L CB -0.953 41.108 42.059 0.003 0.000 0.901 131 L HN 0.241 nan 8.230 nan 0.000 0.433 132 D N -0.631 119.770 120.400 0.003 0.000 2.103 132 D HA -0.309 4.332 4.640 0.001 0.000 0.190 132 D C 2.385 178.687 176.300 0.003 0.000 0.997 132 D CA 1.919 55.921 54.000 0.004 0.000 0.833 132 D CB -0.222 40.580 40.800 0.003 0.000 0.961 132 D HN 0.303 nan 8.370 nan 0.000 0.447 133 R N -0.164 120.337 120.500 0.002 0.000 2.112 133 R HA -0.182 4.158 4.340 0.001 0.000 0.242 133 R C 2.563 178.863 176.300 -0.000 0.000 1.137 133 R CA 1.744 57.845 56.100 0.000 0.000 0.944 133 R CB -0.116 30.184 30.300 -0.000 0.000 0.857 133 R HN 0.205 nan 8.270 nan 0.000 0.435 134 R N 0.082 120.582 120.500 0.001 0.000 2.096 134 R HA -0.092 4.248 4.340 0.001 0.000 0.235 134 R C 2.459 178.759 176.300 0.000 0.000 1.127 134 R CA 1.407 57.507 56.100 -0.000 0.000 0.968 134 R CB -0.330 29.972 30.300 0.003 0.000 0.861 134 R HN 0.291 nan 8.270 nan 0.000 0.440 135 L N 0.343 121.568 121.223 0.003 0.000 2.046 135 L HA -0.171 4.170 4.340 0.001 0.000 0.208 135 L C 2.325 179.197 176.870 0.004 0.000 1.077 135 L CA 1.328 56.171 54.840 0.004 0.000 0.747 135 L CB -0.300 41.764 42.059 0.008 0.000 0.896 135 L HN 0.153 nan 8.230 nan 0.000 0.432 136 R N -0.030 120.473 120.500 0.004 0.000 2.341 136 R HA -0.062 4.278 4.340 0.001 0.000 0.213 136 R C 1.661 177.962 176.300 0.002 0.000 1.082 136 R CA 0.462 56.564 56.100 0.004 0.000 1.017 136 R CB -0.460 29.842 30.300 0.003 0.000 0.860 136 R HN 0.551 nan 8.270 nan 0.000 0.473 137 G N 1.666 110.466 108.800 -0.001 0.000 2.752 137 G HA2 -0.463 3.497 3.960 0.001 0.000 0.349 137 G HA3 -0.463 3.497 3.960 0.001 0.000 0.349 137 G C 0.995 175.892 174.900 -0.004 0.000 1.181 137 G CA 1.168 46.266 45.100 -0.003 0.000 0.949 137 G HN 0.318 nan 8.290 nan 0.000 0.562 138 R N 2.239 122.738 120.500 -0.002 0.000 2.240 138 R HA 0.338 4.678 4.340 0.001 0.000 0.203 138 R C 2.138 178.437 176.300 -0.002 0.000 1.011 138 R CA 1.829 57.927 56.100 -0.003 0.000 1.007 138 R CB -0.622 29.677 30.300 -0.002 0.000 0.911 138 R HN 2.090 nan 8.270 nan 0.000 0.468 139 G N -0.042 108.759 108.800 0.000 0.000 2.141 139 G HA2 -0.258 3.702 3.960 0.001 0.000 0.231 139 G HA3 -0.258 3.702 3.960 0.001 0.000 0.231 139 G C -0.283 174.619 174.900 0.003 0.000 0.984 139 G CA 0.255 45.356 45.100 0.001 0.000 0.660 139 G HN 0.434 nan 8.290 nan 0.000 0.525 140 Q N 0.838 120.640 119.800 0.004 0.000 2.851 140 Q HA 0.439 4.780 4.340 0.001 0.000 0.331 140 Q C -1.132 174.873 176.000 0.008 0.000 0.979 140 Q CA -0.394 55.413 55.803 0.005 0.000 0.955 140 Q CB 1.063 29.804 28.738 0.005 0.000 1.298 140 Q HN 0.345 nan 8.270 nan 0.000 0.432 141 D N 0.597 121.003 120.400 0.009 0.000 2.732 141 D HA 0.179 4.819 4.640 0.001 0.000 0.229 141 D C -0.427 175.880 176.300 0.012 0.000 1.152 141 D CA -0.329 53.678 54.000 0.012 0.000 0.854 141 D CB 2.079 42.888 40.800 0.014 0.000 1.590 141 D HN 0.309 nan 8.370 nan 0.000 0.468 142 S N 1.005 116.713 115.700 0.014 0.000 2.549 142 S HA 0.048 4.519 4.470 0.001 0.000 0.283 142 S C 1.133 175.741 174.600 0.014 0.000 1.320 142 S CA -0.433 57.775 58.200 0.013 0.000 1.058 142 S CB 1.388 64.597 63.200 0.014 0.000 0.882 142 S HN 0.325 nan 8.310 nan 0.000 0.498 143 E N 1.959 122.166 120.200 0.012 0.000 2.333 143 E HA -0.186 4.164 4.350 0.001 0.000 0.200 143 E C 1.202 177.810 176.600 0.014 0.000 1.010 143 E CA 1.312 57.719 56.400 0.012 0.000 0.841 143 E CB -0.108 29.598 29.700 0.009 0.000 0.757 143 E HN 0.807 nan 8.360 nan 0.000 0.508 144 E N -0.362 119.848 120.200 0.016 0.000 2.230 144 E HA -0.040 4.311 4.350 0.001 0.000 0.192 144 E C 2.028 178.643 176.600 0.024 0.000 0.987 144 E CA 0.218 56.629 56.400 0.019 0.000 0.841 144 E CB 0.181 29.891 29.700 0.018 0.000 0.783 144 E HN -0.003 nan 8.360 nan 0.000 0.481 145 V N 0.940 120.869 119.914 0.025 0.000 2.719 145 V HA -0.129 3.992 4.120 0.001 0.000 0.252 145 V C 1.780 177.891 176.094 0.028 0.000 1.065 145 V CA 0.822 63.140 62.300 0.031 0.000 1.086 145 V CB -0.215 31.628 31.823 0.033 0.000 0.700 145 V HN 0.276 nan 8.190 nan 0.000 0.467 146 I N 0.909 121.492 120.570 0.022 0.000 2.286 146 I HA -0.090 4.081 4.170 0.001 0.000 0.245 146 I C 2.691 178.821 176.117 0.020 0.000 1.104 146 I CA 1.758 63.070 61.300 0.019 0.000 1.397 146 I CB -1.550 36.458 38.000 0.014 0.000 1.072 146 I HN 0.291 nan 8.210 nan 0.000 0.417 147 A N 0.469 123.301 122.820 0.020 0.000 1.972 147 A HA -0.228 4.092 4.320 0.001 0.000 0.219 147 A C 2.420 180.019 177.584 0.026 0.000 1.169 147 A CA 1.601 53.650 52.037 0.020 0.000 0.635 147 A CB -0.514 18.497 19.000 0.018 0.000 0.810 147 A HN 0.355 nan 8.150 nan 0.000 0.446 148 K N -0.661 119.758 120.400 0.031 0.000 2.103 148 K HA -0.050 4.270 4.320 0.001 0.000 0.204 148 K C 2.285 178.909 176.600 0.042 0.000 1.052 148 K CA 0.848 57.159 56.287 0.039 0.000 0.945 148 K CB -0.110 32.417 32.500 0.045 0.000 0.722 148 K HN 0.396 nan 8.250 nan 0.000 0.443 149 R N -0.114 120.407 120.500 0.035 0.000 2.090 149 R HA -0.089 4.252 4.340 0.001 0.000 0.228 149 R C 2.271 178.591 176.300 0.033 0.000 1.110 149 R CA 1.344 57.463 56.100 0.033 0.000 0.973 149 R CB -0.207 30.108 30.300 0.024 0.000 0.869 149 R HN 0.185 nan 8.270 nan 0.000 0.440 150 M N 0.681 120.298 119.600 0.028 0.000 2.175 150 M HA -0.054 4.427 4.480 0.001 0.000 0.264 150 M C 2.038 178.356 176.300 0.030 0.000 1.063 150 M CA 1.635 56.950 55.300 0.025 0.000 1.119 150 M CB -0.231 32.380 32.600 0.018 0.000 1.377 150 M HN 0.102 nan 8.290 nan 0.000 0.415 151 A N -0.535 122.305 122.820 0.033 0.000 1.858 151 A HA -0.256 4.065 4.320 0.001 0.000 0.216 151 A C 2.181 179.795 177.584 0.051 0.000 1.190 151 A CA 2.005 54.064 52.037 0.036 0.000 0.617 151 A CB -1.048 17.975 19.000 0.037 0.000 0.827 151 A HN 0.693 nan 8.150 nan 0.000 0.443 152 Q N -0.828 119.010 119.800 0.063 0.000 2.181 152 Q HA -0.148 4.193 4.340 0.001 0.000 0.205 152 Q C 2.125 178.184 176.000 0.098 0.000 0.980 152 Q CA 1.431 57.286 55.803 0.088 0.000 0.862 152 Q CB -0.293 28.493 28.738 0.080 0.000 0.905 152 Q HN 0.672 nan 8.270 nan 0.000 0.429 153 A N -0.589 122.276 122.820 0.074 0.000 1.897 153 A HA -0.087 4.233 4.320 0.001 0.000 0.215 153 A C 2.127 179.759 177.584 0.081 0.000 1.181 153 A CA 1.189 53.273 52.037 0.078 0.000 0.620 153 A CB -0.493 18.537 19.000 0.050 0.000 0.821 153 A HN 0.270 nan 8.150 nan 0.000 0.443 154 V N 0.170 120.113 119.914 0.049 0.000 2.407 154 V HA -0.240 3.880 4.120 0.001 0.000 0.248 154 V C 3.019 179.118 176.094 0.008 0.000 1.055 154 V CA 1.796 64.109 62.300 0.023 0.000 1.049 154 V CB -1.329 30.496 31.823 0.004 0.000 0.662 154 V HN 0.595 nan 8.190 nan 0.000 0.455 155 A N -0.046 122.791 122.820 0.027 0.000 1.883 155 A HA -0.285 4.035 4.320 0.001 0.000 0.217 155 A C 2.207 179.799 177.584 0.015 0.000 1.186 155 A CA 2.220 54.260 52.037 0.005 0.000 0.624 155 A CB -0.512 18.539 19.000 0.085 0.000 0.822 155 A HN 0.549 nan 8.150 nan 0.000 0.444 156 E N -0.354 119.943 120.200 0.161 0.000 2.031 156 E HA -0.137 4.213 4.350 0.001 0.000 0.193 156 E C 2.044 178.847 176.600 0.338 0.000 0.994 156 E CA 1.649 58.240 56.400 0.319 0.000 0.800 156 E CB -0.297 29.604 29.700 0.336 0.000 0.752 156 E HN 0.604 nan 8.360 nan 0.000 0.447 157 M N 0.048 119.809 119.600 0.269 0.000 2.435 157 M HA -0.147 4.334 4.480 0.001 0.000 0.262 157 M C 2.097 178.407 176.300 0.017 0.000 1.065 157 M CA 0.911 56.349 55.300 0.231 0.000 1.076 157 M CB -0.068 32.617 32.600 0.141 0.000 1.403 157 M HN 0.034 nan 8.290 nan 0.000 0.454 158 S N -0.599 115.039 115.700 -0.104 0.000 2.370 158 S HA -0.141 4.329 4.470 0.001 0.000 0.226 158 S C 1.372 175.762 174.600 -0.350 0.000 1.033 158 S CA 0.985 59.021 58.200 -0.274 0.000 1.011 158 S CB -0.560 62.320 63.200 -0.534 0.000 0.852 158 S HN 0.550 nan 8.310 nan 0.000 0.457 159 H N 0.482 119.441 119.070 -0.185 0.000 2.547 159 H HA 0.059 4.615 4.556 0.001 0.000 0.274 159 H C 1.652 176.880 175.328 -0.166 0.000 1.024 159 H CA 0.546 56.505 56.048 -0.149 0.000 1.155 159 H CB -0.517 29.223 29.762 -0.037 0.000 1.344 159 H HN 0.746 nan 8.280 nan 0.000 0.598 160 Y N 0.748 120.749 120.300 -0.498 0.000 2.207 160 Y HA -0.153 4.398 4.550 0.000 0.000 0.287 160 Y C 2.404 178.183 175.900 -0.202 0.000 1.156 160 Y CA 1.025 58.587 58.100 -0.896 0.000 1.182 160 Y CB -0.441 37.490 38.460 -0.882 0.000 0.979 160 Y HN 0.070 nan 8.280 nan 0.000 0.521 161 A N 0.871 123.032 122.820 -1.098 0.000 2.121 161 A HA -0.136 4.185 4.320 0.001 0.000 0.218 161 A C 1.897 179.313 177.584 -0.279 0.000 1.154 161 A CA 1.295 52.853 52.037 -0.799 0.000 0.679 161 A CB -0.733 17.779 19.000 -0.813 0.000 0.795 161 A HN 0.684 nan 8.150 nan 0.000 0.458 162 E N -1.560 118.552 120.200 -0.147 0.000 2.472 162 E HA -0.076 4.274 4.350 0.001 0.000 0.200 162 E C -0.609 175.844 176.600 -0.245 0.000 1.046 162 E CA 0.298 56.596 56.400 -0.169 0.000 0.871 162 E CB -0.093 29.497 29.700 -0.183 0.000 0.806 162 E HN 0.771 nan 8.360 nan 0.000 0.533 163 Y N -0.092 120.176 120.300 -0.054 0.000 2.496 163 Y HA 0.110 4.660 4.550 0.000 0.000 0.331 163 Y C 1.170 177.073 175.900 0.005 0.000 1.140 163 Y CA -0.940 57.189 58.100 0.048 0.000 1.166 163 Y CB 1.040 39.609 38.460 0.183 0.000 1.249 163 Y HN -0.189 nan 8.280 nan 0.000 0.479 164 D N 0.321 120.812 120.400 0.152 0.000 2.137 164 D HA -0.085 4.555 4.640 0.001 0.000 0.202 164 D C -0.473 175.681 176.300 -0.242 0.000 0.970 164 D CA 1.614 55.553 54.000 -0.103 0.000 0.837 164 D CB 0.109 40.808 40.800 -0.168 0.000 0.981 164 D HN 0.395 nan 8.370 nan 0.000 0.475 165 Y N -0.610 119.814 120.300 0.207 0.000 2.562 165 Y HA 0.501 5.052 4.550 0.001 0.000 0.343 165 Y C -0.409 175.616 175.900 0.208 0.000 1.025 165 Y CA -1.232 56.973 58.100 0.176 0.000 1.082 165 Y CB 1.963 40.514 38.460 0.152 0.000 1.264 165 Y HN -0.269 nan 8.280 nan 0.000 0.478 166 L N 3.455 124.879 121.223 0.336 0.000 2.404 166 L HA 0.611 4.952 4.340 0.001 0.000 0.272 166 L C -1.592 175.391 176.870 0.188 0.000 0.980 166 L CA -0.340 54.664 54.840 0.273 0.000 0.836 166 L CB 0.869 43.081 42.059 0.256 0.000 1.238 166 L HN 0.542 nan 8.230 nan 0.000 0.408 167 I N 5.558 126.211 120.570 0.140 0.000 2.354 167 I HA 0.371 4.541 4.170 0.001 0.000 0.292 167 I C -0.509 175.631 176.117 0.038 0.000 0.989 167 I CA -0.901 60.435 61.300 0.061 0.000 1.188 167 I CB 1.829 39.833 38.000 0.006 0.000 1.342 167 I HN 0.239 nan 8.210 nan 0.000 0.457 168 V N 5.991 125.920 119.914 0.025 0.000 2.385 168 V HA 0.150 4.270 4.120 0.001 0.000 0.269 168 V C 0.379 176.466 176.094 -0.011 0.000 1.043 168 V CA -0.522 61.784 62.300 0.010 0.000 0.906 168 V CB 1.069 32.899 31.823 0.012 0.000 0.995 168 V HN 0.624 nan 8.190 nan 0.000 0.467 169 N N 4.192 122.881 118.700 -0.018 0.000 2.868 169 N HA 0.076 4.817 4.740 0.001 0.000 0.252 169 N C 0.438 175.949 175.510 0.003 0.000 1.130 169 N CA 0.074 53.109 53.050 -0.024 0.000 1.026 169 N CB 0.588 39.056 38.487 -0.032 0.000 1.335 169 N HN 0.717 nan 8.380 nan 0.000 0.516 170 D N 0.844 121.246 120.400 0.004 0.000 2.297 170 D HA -0.067 4.573 4.640 0.001 0.000 0.233 170 D C -0.526 175.796 176.300 0.036 0.000 1.056 170 D CA 0.682 54.692 54.000 0.016 0.000 0.938 170 D CB 0.022 40.828 40.800 0.009 0.000 1.048 170 D HN 0.422 nan 8.370 nan 0.000 0.442 171 D N -0.066 120.352 120.400 0.031 0.000 2.295 171 D HA -0.042 4.599 4.640 0.001 0.000 0.248 171 D C 0.993 177.336 176.300 0.072 0.000 1.154 171 D CA -0.390 53.645 54.000 0.057 0.000 0.857 171 D CB 0.534 41.355 40.800 0.035 0.000 1.117 171 D HN 0.018 nan 8.370 nan 0.000 0.468 172 F N 3.990 123.924 119.950 -0.026 0.000 2.091 172 F HA -0.258 4.269 4.527 0.000 0.000 0.299 172 F C 1.823 177.601 175.800 -0.036 0.000 1.103 172 F CA 1.678 59.658 58.000 -0.034 0.000 1.228 172 F CB 0.202 39.181 39.000 -0.035 0.000 0.984 172 F HN 0.436 nan 8.300 nan 0.000 0.477 173 D N -0.609 119.872 120.400 0.134 0.000 2.104 173 D HA -0.169 4.471 4.640 0.001 0.000 0.194 173 D C 2.162 178.417 176.300 -0.074 0.000 0.994 173 D CA 2.102 56.118 54.000 0.026 0.000 0.830 173 D CB -0.204 40.640 40.800 0.072 0.000 0.959 173 D HN 0.322 nan 8.370 nan 0.000 0.452 174 T N 0.803 115.327 114.554 -0.050 0.000 2.720 174 T HA -0.138 4.212 4.350 0.001 0.000 0.268 174 T C 2.006 176.642 174.700 -0.108 0.000 1.037 174 T CA 1.506 63.570 62.100 -0.060 0.000 1.144 174 T CB -0.238 68.612 68.868 -0.031 0.000 0.864 174 T HN 0.190 nan 8.240 nan 0.000 0.444 175 A N 1.099 123.824 122.820 -0.158 0.000 1.930 175 A HA 0.026 4.346 4.320 0.001 0.000 0.217 175 A C 2.204 179.623 177.584 -0.276 0.000 1.175 175 A CA 1.068 52.982 52.037 -0.206 0.000 0.627 175 A CB -0.673 18.183 19.000 -0.239 0.000 0.815 175 A HN 0.397 nan 8.150 nan 0.000 0.443 176 L N -0.358 120.641 121.223 -0.372 0.000 2.156 176 L HA -0.039 4.301 4.340 0.001 0.000 0.208 176 L C 2.265 179.009 176.870 -0.210 0.000 1.095 176 L CA 2.570 57.198 54.840 -0.354 0.000 0.770 176 L CB -0.928 40.894 42.059 -0.395 0.000 0.914 176 L HN 0.334 nan 8.230 nan 0.000 0.439 177 T N -0.923 113.537 114.554 -0.156 0.000 2.896 177 T HA -0.094 4.256 4.350 0.001 0.000 0.263 177 T C 1.469 176.108 174.700 -0.102 0.000 1.050 177 T CA 1.125 63.161 62.100 -0.106 0.000 1.140 177 T CB -0.203 68.622 68.868 -0.072 0.000 0.877 177 T HN 0.340 nan 8.240 nan 0.000 0.457 178 D N 1.093 121.429 120.400 -0.107 0.000 2.097 178 D HA -0.054 4.587 4.640 0.001 0.000 0.195 178 D C 2.071 178.296 176.300 -0.124 0.000 0.989 178 D CA 0.762 54.706 54.000 -0.094 0.000 0.827 178 D CB -0.303 40.451 40.800 -0.077 0.000 0.966 178 D HN 0.164 nan 8.370 nan 0.000 0.456 179 L N 1.485 122.620 121.223 -0.146 0.000 1.994 179 L HA -0.162 4.178 4.340 0.001 0.000 0.208 179 L C 2.125 178.901 176.870 -0.157 0.000 1.071 179 L CA 1.784 56.530 54.840 -0.156 0.000 0.745 179 L CB -0.325 41.624 42.059 -0.182 0.000 0.892 179 L HN -0.121 nan 8.230 nan 0.000 0.431 180 K N -1.470 118.841 120.400 -0.147 0.000 2.103 180 K HA -0.172 4.148 4.320 0.001 0.000 0.207 180 K C 1.903 178.443 176.600 -0.101 0.000 1.048 180 K CA 1.894 58.110 56.287 -0.119 0.000 0.930 180 K CB -0.408 32.030 32.500 -0.103 0.000 0.716 180 K HN 0.403 nan 8.250 nan 0.000 0.444 181 T N 1.710 116.204 114.554 -0.100 0.000 2.708 181 T HA -0.115 4.236 4.350 0.001 0.000 0.266 181 T C 1.906 176.538 174.700 -0.113 0.000 1.037 181 T CA 1.209 63.259 62.100 -0.083 0.000 1.146 181 T CB -0.189 68.639 68.868 -0.068 0.000 0.865 181 T HN 0.146 nan 8.240 nan 0.000 0.435 182 I N 0.843 121.294 120.570 -0.198 0.000 2.179 182 I HA -0.164 4.007 4.170 0.001 0.000 0.242 182 I C 2.245 178.233 176.117 -0.215 0.000 1.088 182 I CA 0.922 62.025 61.300 -0.329 0.000 1.357 182 I CB -0.454 37.184 38.000 -0.603 0.000 1.051 182 I HN 0.175 nan 8.210 nan 0.000 0.409 183 I N 0.722 121.162 120.570 -0.216 0.000 2.118 183 I HA -0.332 3.839 4.170 0.001 0.000 0.241 183 I C 2.674 178.779 176.117 -0.019 0.000 1.070 183 I CA 1.720 62.930 61.300 -0.150 0.000 1.327 183 I CB -1.393 36.544 38.000 -0.106 0.000 1.034 183 I HN 0.305 nan 8.210 nan 0.000 0.405 184 R N 0.598 121.083 120.500 -0.026 0.000 2.073 184 R HA -0.134 4.206 4.340 0.001 0.000 0.234 184 R C 2.361 178.678 176.300 0.028 0.000 1.134 184 R CA 1.639 57.744 56.100 0.008 0.000 0.952 184 R CB -0.175 30.123 30.300 -0.003 0.000 0.850 184 R HN 0.359 nan 8.270 nan 0.000 0.433 185 A N 1.072 123.901 122.820 0.016 0.000 1.940 185 A HA -0.165 4.155 4.320 0.001 0.000 0.219 185 A C 1.897 179.526 177.584 0.075 0.000 1.176 185 A CA 1.429 53.491 52.037 0.042 0.000 0.631 185 A CB -0.370 18.653 19.000 0.039 0.000 0.814 185 A HN 0.346 nan 8.150 nan 0.000 0.446 186 E N -0.203 120.053 120.200 0.094 0.000 2.150 186 E HA -0.134 4.217 4.350 0.001 0.000 0.193 186 E C 1.970 178.636 176.600 0.109 0.000 0.985 186 E CA 0.800 57.282 56.400 0.136 0.000 0.814 186 E CB -0.226 29.611 29.700 0.228 0.000 0.752 186 E HN 0.590 nan 8.360 nan 0.000 0.466 187 R N 0.142 120.701 120.500 0.097 0.000 2.323 187 R HA 0.098 4.438 4.340 0.001 0.000 0.198 187 R C 1.824 178.171 176.300 0.078 0.000 0.988 187 R CA 0.136 56.287 56.100 0.085 0.000 1.041 187 R CB 0.112 30.459 30.300 0.079 0.000 0.926 187 R HN 0.101 nan 8.270 nan 0.000 0.476 188 L N 0.085 121.353 121.223 0.076 0.000 2.640 188 L HA 0.149 4.489 4.340 0.001 0.000 0.230 188 L C 0.497 177.407 176.870 0.067 0.000 1.123 188 L CA -0.210 54.673 54.840 0.073 0.000 0.900 188 L CB 0.118 42.214 42.059 0.062 0.000 1.146 188 L HN -0.020 nan 8.230 nan 0.000 0.484 189 R N 0.382 120.922 120.500 0.066 0.000 2.640 189 R HA -0.074 4.267 4.340 0.001 0.000 0.270 189 R C 1.141 177.472 176.300 0.051 0.000 1.024 189 R CA -0.061 56.072 56.100 0.055 0.000 1.085 189 R CB 0.484 30.815 30.300 0.052 0.000 0.963 189 R HN 0.013 nan 8.270 nan 0.000 0.426 190 M N 2.578 122.203 119.600 0.041 0.000 2.089 190 M HA -0.252 4.228 4.480 0.001 0.000 0.257 190 M C 1.763 178.087 176.300 0.040 0.000 1.071 190 M CA 2.046 57.369 55.300 0.039 0.000 1.096 190 M CB -0.446 32.170 32.600 0.027 0.000 1.330 190 M HN 0.675 nan 8.290 nan 0.000 0.403 191 S N -0.240 115.480 115.700 0.032 0.000 2.380 191 S HA -0.270 4.200 4.470 0.001 0.000 0.229 191 S C 2.115 176.737 174.600 0.036 0.000 1.050 191 S CA 2.001 60.218 58.200 0.029 0.000 1.100 191 S CB -0.613 62.600 63.200 0.022 0.000 0.984 191 S HN 0.553 nan 8.310 nan 0.000 0.434 192 R N 0.279 120.804 120.500 0.042 0.000 2.161 192 R HA 0.103 4.443 4.340 0.001 0.000 0.213 192 R C 2.473 178.801 176.300 0.046 0.000 1.055 192 R CA 0.446 56.570 56.100 0.040 0.000 0.996 192 R CB -0.029 30.297 30.300 0.044 0.000 0.901 192 R HN 0.355 nan 8.270 nan 0.000 0.456 193 Q N 0.485 120.331 119.800 0.077 0.000 2.119 193 Q HA -0.176 4.164 4.340 0.001 0.000 0.201 193 Q C 1.750 177.839 176.000 0.149 0.000 0.972 193 Q CA 1.199 57.089 55.803 0.144 0.000 0.847 193 Q CB -0.035 28.803 28.738 0.165 0.000 0.903 193 Q HN 0.236 nan 8.270 nan 0.000 0.433 194 K N 0.588 121.043 120.400 0.091 0.000 2.097 194 K HA -0.229 4.091 4.320 0.001 0.000 0.206 194 K C 2.063 178.697 176.600 0.056 0.000 1.049 194 K CA 1.366 57.697 56.287 0.073 0.000 0.933 194 K CB 0.177 32.706 32.500 0.047 0.000 0.717 194 K HN 0.022 nan 8.250 nan 0.000 0.442 195 Q N 0.884 120.705 119.800 0.035 0.000 1.965 195 Q HA -0.154 4.187 4.340 0.001 0.000 0.200 195 Q C 2.038 178.027 176.000 -0.018 0.000 0.981 195 Q CA 1.760 57.570 55.803 0.011 0.000 0.834 195 Q CB -0.202 28.540 28.738 0.007 0.000 0.900 195 Q HN 0.182 nan 8.270 nan 0.000 0.426 196 R N -1.313 119.149 120.500 -0.064 0.000 2.200 196 R HA -0.151 4.189 4.340 0.001 0.000 0.234 196 R C 0.466 176.580 176.300 -0.310 0.000 1.127 196 R CA 1.627 57.607 56.100 -0.200 0.000 0.989 196 R CB -0.088 30.044 30.300 -0.280 0.000 0.869 196 R HN 0.470 nan 8.270 nan 0.000 0.459 197 H N -0.768 118.310 119.070 0.013 0.000 2.475 197 H HA 0.085 4.641 4.556 0.000 0.000 0.276 197 H C 0.552 175.885 175.328 0.008 0.000 1.126 197 H CA -0.324 55.730 56.048 0.010 0.000 1.023 197 H CB 0.554 30.323 29.762 0.012 0.000 1.669 197 H HN 0.221 nan 8.280 nan 0.000 0.573 198 D N 1.266 121.712 120.400 0.078 0.000 2.133 198 D HA -0.221 4.419 4.640 0.001 0.000 0.192 198 D C 2.209 178.539 176.300 0.050 0.000 1.001 198 D CA 1.465 55.496 54.000 0.052 0.000 0.844 198 D CB 0.329 41.143 40.800 0.024 0.000 0.944 198 D HN 0.495 nan 8.370 nan 0.000 0.447 199 A N 0.928 123.776 122.820 0.046 0.000 1.845 199 A HA -0.161 4.159 4.320 0.001 0.000 0.215 199 A C 2.299 179.911 177.584 0.045 0.000 1.195 199 A CA 1.631 53.691 52.037 0.038 0.000 0.616 199 A CB -1.019 17.999 19.000 0.030 0.000 0.832 199 A HN 0.379 nan 8.150 nan 0.000 0.443 200 L N 0.246 121.511 121.223 0.070 0.000 2.013 200 L HA -0.157 4.183 4.340 0.001 0.000 0.212 200 L C 2.168 179.058 176.870 0.033 0.000 1.073 200 L CA 2.050 56.923 54.840 0.055 0.000 0.753 200 L CB -0.594 41.511 42.059 0.076 0.000 0.890 200 L HN 0.442 nan 8.230 nan 0.000 0.432 201 I N -0.775 119.822 120.570 0.045 0.000 2.567 201 I HA -0.246 3.925 4.170 0.001 0.000 0.257 201 I C 2.215 178.344 176.117 0.020 0.000 1.184 201 I CA 1.018 62.334 61.300 0.027 0.000 1.451 201 I CB -0.433 37.591 38.000 0.039 0.000 1.089 201 I HN 0.279 nan 8.210 nan 0.000 0.441 202 S N 0.806 116.520 115.700 0.024 0.000 2.338 202 S HA -0.111 4.359 4.470 0.001 0.000 0.218 202 S C 1.976 176.583 174.600 0.012 0.000 1.032 202 S CA 0.887 59.097 58.200 0.017 0.000 0.999 202 S CB -0.181 63.029 63.200 0.017 0.000 0.905 202 S HN 0.323 nan 8.310 nan 0.000 0.439 203 K N 1.452 121.859 120.400 0.013 0.000 2.113 203 K HA -0.023 4.298 4.320 0.001 0.000 0.208 203 K C 2.026 178.629 176.600 0.005 0.000 1.047 203 K CA 0.956 57.248 56.287 0.009 0.000 0.928 203 K CB -0.757 31.749 32.500 0.010 0.000 0.716 203 K HN 0.381 nan 8.250 nan 0.000 0.446 204 L N 0.601 121.826 121.223 0.004 0.000 2.156 204 L HA -0.059 4.281 4.340 0.001 0.000 0.208 204 L C 1.425 178.295 176.870 0.001 0.000 1.095 204 L CA 0.526 55.366 54.840 -0.001 0.000 0.770 204 L CB -0.274 41.781 42.059 -0.006 0.000 0.914 204 L HN 0.037 nan 8.230 nan 0.000 0.439 205 L N 0.000 121.225 121.223 0.003 0.000 2.949 205 L HA 0.000 4.340 4.340 0.001 0.000 0.249 205 L CA 0.000 54.842 54.840 0.003 0.000 0.813 205 L CB 0.000 42.062 42.059 0.005 0.000 0.961 205 L HN 0.000 nan 8.230 nan 0.000 0.502