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 2vtc_1_A DATA FIRST_RESID 1 DATA SEQUENCE HGQVQNFTIN GQYNQGFILD YYYQKQNTGH FPNVAGWYAE DLDLGFISPD DATA SEQUENCE QYTTPDIVcH KNAAPGAISA TAAAGSNIVF QWGPGVWPHP YGPIVTYVVE DATA SEQUENCE cSGScTTVNK NNLRWVKIQE AGINYNTQVW AQQDLINQGN KWTVKIPSSL DATA SEQUENCE RPGNYVFRHE LLAAHGASSA NGMQNYPQcV NIAVTGSGTK ALPAGTPATQ DATA SEQUENCE LYKPTDPGIL FNPYTTITSY TIPGPALW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.455 175.328 0.212 0.000 0.993 1 H CA 0.000 56.164 56.048 0.194 0.000 1.023 1 H CB 0.000 29.890 29.762 0.213 0.000 1.292 2 G N 1.101 110.256 108.800 0.592 0.000 2.339 2 G HA2 0.505 4.466 3.960 0.000 0.000 0.302 2 G HA3 0.505 4.466 3.960 0.000 0.000 0.302 2 G C -1.976 173.328 174.900 0.673 0.000 1.425 2 G CA -0.620 44.864 45.100 0.640 0.000 0.899 2 G HN 0.676 nan 8.290 nan 0.000 0.619 3 Q N -1.242 118.856 119.800 0.496 0.000 2.501 3 Q HA 0.722 5.062 4.340 0.000 0.000 0.288 3 Q C -1.358 174.539 176.000 -0.172 0.000 1.051 3 Q CA -1.089 54.816 55.803 0.171 0.000 0.788 3 Q CB 2.288 31.093 28.738 0.111 0.000 1.469 3 Q HN 0.641 nan 8.270 nan 0.000 0.416 4 V N 2.710 122.281 119.914 -0.570 0.000 2.415 4 V HA 0.005 4.126 4.120 0.000 0.000 0.267 4 V C 0.655 176.699 176.094 -0.082 0.000 1.042 4 V CA 0.321 62.322 62.300 -0.499 0.000 1.000 4 V CB 0.670 32.190 31.823 -0.504 0.000 1.015 4 V HN 0.812 nan 8.190 nan 0.000 0.478 5 Q N 3.467 123.268 119.800 0.002 0.000 2.391 5 Q HA 0.143 4.483 4.340 0.000 0.000 0.211 5 Q C 0.195 176.254 176.000 0.097 0.000 0.908 5 Q CA 0.527 56.364 55.803 0.056 0.000 0.920 5 Q CB 0.527 29.298 28.738 0.054 0.000 1.056 5 Q HN 1.029 nan 8.270 nan 0.000 0.523 6 N N -0.782 117.982 118.700 0.108 0.000 3.227 6 N HA 0.458 5.198 4.740 0.000 0.000 0.241 6 N C -1.297 174.274 175.510 0.100 0.000 1.480 6 N CA -0.867 52.182 53.050 -0.001 0.000 0.886 6 N CB 0.713 39.089 38.487 -0.186 0.000 1.406 6 N HN 0.005 nan 8.380 nan 0.000 0.514 7 F N -3.304 116.471 119.950 -0.291 0.000 2.719 7 F HA 0.816 5.343 4.527 0.000 0.000 0.309 7 F C -1.188 174.429 175.800 -0.306 0.000 1.138 7 F CA -0.960 56.870 58.000 -0.282 0.000 0.943 7 F CB 1.487 40.263 39.000 -0.374 0.000 1.304 7 F HN 0.656 nan 8.300 nan 0.000 0.445 8 T N 0.058 114.523 114.554 -0.148 0.000 2.888 8 T HA 0.822 5.173 4.350 0.000 0.000 0.284 8 T C -0.909 173.727 174.700 -0.106 0.000 1.017 8 T CA -0.637 61.365 62.100 -0.164 0.000 1.022 8 T CB 1.779 70.603 68.868 -0.073 0.000 1.013 8 T HN 0.732 nan 8.240 nan 0.000 0.465 9 I N 2.778 123.287 120.570 -0.103 0.000 2.418 9 I HA 0.328 4.498 4.170 0.000 0.000 0.287 9 I C -0.160 175.923 176.117 -0.058 0.000 1.008 9 I CA -1.023 60.234 61.300 -0.073 0.000 1.104 9 I CB 1.390 39.365 38.000 -0.043 0.000 1.264 9 I HN 0.722 nan 8.210 nan 0.000 0.438 10 N N 5.394 124.061 118.700 -0.055 0.000 2.707 10 N HA -0.239 4.501 4.740 0.000 0.000 0.253 10 N C 0.996 176.488 175.510 -0.031 0.000 0.998 10 N CA 1.271 54.298 53.050 -0.039 0.000 0.751 10 N CB -0.803 37.668 38.487 -0.027 0.000 0.920 10 N HN 1.205 nan 8.380 nan 0.000 0.539 11 G N -1.377 107.402 108.800 -0.035 0.000 2.284 11 G HA2 -0.332 3.628 3.960 0.000 0.000 0.247 11 G HA3 -0.332 3.628 3.960 0.000 0.000 0.247 11 G C -0.110 174.784 174.900 -0.010 0.000 1.012 11 G CA 0.320 45.408 45.100 -0.019 0.000 0.618 11 G HN 0.443 nan 8.290 nan 0.000 0.521 12 Q N 0.128 119.913 119.800 -0.025 0.000 2.288 12 Q HA 0.414 4.754 4.340 0.000 0.000 0.258 12 Q C -0.180 175.794 176.000 -0.043 0.000 0.957 12 Q CA -0.667 55.127 55.803 -0.014 0.000 0.919 12 Q CB 1.100 29.825 28.738 -0.023 0.000 1.185 12 Q HN 0.485 nan 8.270 nan 0.000 0.408 13 Y N 3.394 123.621 120.300 -0.122 0.000 2.511 13 Y HA -0.000 4.550 4.550 0.000 0.000 0.332 13 Y C -0.254 175.495 175.900 -0.252 0.000 1.177 13 Y CA 0.678 58.676 58.100 -0.170 0.000 1.422 13 Y CB 0.594 38.989 38.460 -0.108 0.000 1.271 13 Y HN 0.496 nan 8.280 nan 0.000 0.550 14 N N 5.189 123.225 118.700 -1.108 0.000 2.295 14 N HA 0.069 4.809 4.740 0.000 0.000 0.293 14 N C -1.680 173.102 175.510 -1.214 0.000 1.040 14 N CA -0.802 51.608 53.050 -1.067 0.000 0.840 14 N CB 1.861 39.458 38.487 -1.484 0.000 1.468 14 N HN 0.581 nan 8.380 nan 0.000 0.478 15 Q N 1.078 120.564 119.800 -0.523 0.000 2.304 15 Q HA 0.406 4.746 4.340 0.000 0.000 0.260 15 Q C 0.074 176.110 176.000 0.060 0.000 0.965 15 Q CA -0.081 55.635 55.803 -0.145 0.000 0.898 15 Q CB 0.710 29.553 28.738 0.176 0.000 1.196 15 Q HN 0.724 nan 8.270 nan 0.000 0.402 16 G N 2.450 111.349 108.800 0.165 0.000 2.557 16 G HA2 0.378 4.338 3.960 0.000 0.000 0.302 16 G HA3 0.378 4.338 3.960 0.000 0.000 0.302 16 G C -1.366 173.766 174.900 0.387 0.000 1.311 16 G CA -0.760 44.558 45.100 0.363 0.000 1.030 16 G HN 0.641 nan 8.290 nan 0.000 0.509 17 F N 1.206 121.323 119.950 0.278 0.000 2.467 17 F HA 0.525 5.052 4.527 0.000 0.000 0.362 17 F C 0.616 176.423 175.800 0.012 0.000 1.090 17 F CA -0.930 57.225 58.000 0.259 0.000 1.202 17 F CB 0.469 39.630 39.000 0.267 0.000 1.113 17 F HN 0.386 nan 8.300 nan 0.000 0.541 18 I N 4.484 124.506 120.570 -0.914 0.000 2.693 18 I HA 0.337 4.507 4.170 0.000 0.000 0.303 18 I C 0.289 175.864 176.117 -0.904 0.000 1.025 18 I CA -1.095 59.745 61.300 -0.765 0.000 1.086 18 I CB 1.684 39.274 38.000 -0.683 0.000 1.268 18 I HN 0.631 nan 8.210 nan 0.000 0.440 19 L N 2.500 123.499 121.223 -0.374 0.000 2.127 19 L HA -0.141 4.199 4.340 0.000 0.000 0.211 19 L C 1.806 178.649 176.870 -0.045 0.000 1.089 19 L CA 1.918 56.666 54.840 -0.153 0.000 0.757 19 L CB -1.055 41.018 42.059 0.024 0.000 0.899 19 L HN 0.725 nan 8.230 nan 0.000 0.434 20 D N -1.384 118.947 120.400 -0.114 0.000 2.158 20 D HA -0.238 4.402 4.640 0.000 0.000 0.197 20 D C 2.036 178.426 176.300 0.150 0.000 0.995 20 D CA 1.325 55.360 54.000 0.057 0.000 0.846 20 D CB -0.215 40.577 40.800 -0.013 0.000 0.941 20 D HN 0.373 nan 8.370 nan 0.000 0.456 21 Y N -0.406 119.787 120.300 -0.177 0.000 2.274 21 Y HA -0.163 4.387 4.550 0.000 0.000 0.290 21 Y C 2.249 178.041 175.900 -0.180 0.000 1.145 21 Y CA -0.044 57.930 58.100 -0.210 0.000 1.203 21 Y CB -1.359 36.800 38.460 -0.501 0.000 0.984 21 Y HN 0.143 nan 8.280 nan 0.000 0.533 22 Y N -0.535 119.707 120.300 -0.098 0.000 2.181 22 Y HA -0.311 4.238 4.550 -0.000 0.000 0.288 22 Y C 1.899 177.725 175.900 -0.122 0.000 1.146 22 Y CA 1.580 59.630 58.100 -0.084 0.000 1.164 22 Y CB -0.771 37.521 38.460 -0.279 0.000 0.982 22 Y HN 0.042 nan 8.280 nan 0.000 0.515 23 Y N 0.414 120.770 120.300 0.093 0.000 2.286 23 Y HA -0.163 4.387 4.550 0.001 0.000 0.293 23 Y C 2.637 178.545 175.900 0.013 0.000 1.124 23 Y CA 1.480 59.597 58.100 0.028 0.000 1.178 23 Y CB -0.739 37.798 38.460 0.128 0.000 1.010 23 Y HN 0.166 nan 8.280 nan 0.000 0.536 24 Q N 0.454 120.382 119.800 0.213 0.000 2.062 24 Q HA -0.307 4.033 4.340 0.000 0.000 0.209 24 Q C 2.267 178.354 176.000 0.145 0.000 0.996 24 Q CA 2.076 57.996 55.803 0.195 0.000 0.859 24 Q CB -0.240 28.657 28.738 0.266 0.000 0.920 24 Q HN 0.429 nan 8.270 nan 0.000 0.415 25 K N 0.066 120.531 120.400 0.108 0.000 2.057 25 K HA -0.187 4.133 4.320 0.000 0.000 0.207 25 K C 2.107 178.674 176.600 -0.054 0.000 1.049 25 K CA 1.092 57.425 56.287 0.077 0.000 0.931 25 K CB 0.184 32.751 32.500 0.112 0.000 0.714 25 K HN 0.104 nan 8.250 nan 0.000 0.440 26 Q N 0.645 120.344 119.800 -0.169 0.000 2.124 26 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 26 Q C 1.731 177.724 176.000 -0.012 0.000 0.977 26 Q CA 1.296 57.019 55.803 -0.134 0.000 0.850 26 Q CB -0.333 28.305 28.738 -0.167 0.000 0.901 26 Q HN 0.415 nan 8.270 nan 0.000 0.429 27 N N -0.395 118.328 118.700 0.038 0.000 2.250 27 N HA -0.065 4.675 4.740 0.000 0.000 0.181 27 N C 1.718 177.266 175.510 0.064 0.000 1.017 27 N CA 1.883 54.972 53.050 0.065 0.000 0.866 27 N CB 0.065 38.607 38.487 0.092 0.000 0.985 27 N HN 0.450 nan 8.380 nan 0.000 0.429 28 T N -4.994 109.607 114.554 0.079 0.000 2.958 28 T HA 0.371 4.722 4.350 0.000 0.000 0.256 28 T C 1.302 176.065 174.700 0.105 0.000 0.983 28 T CA 0.756 62.928 62.100 0.119 0.000 0.924 28 T CB 0.896 69.863 68.868 0.165 0.000 1.136 28 T HN 0.222 nan 8.240 nan 0.000 0.506 29 G N 1.150 109.937 108.800 -0.021 0.000 2.195 29 G HA2 -0.163 3.797 3.960 0.000 0.000 0.246 29 G HA3 -0.163 3.797 3.960 0.000 0.000 0.246 29 G C -0.132 174.444 174.900 -0.540 0.000 0.984 29 G CA 0.244 45.177 45.100 -0.279 0.000 0.633 29 G HN 0.867 nan 8.290 nan 0.000 0.525 30 H N -0.846 118.274 119.070 0.083 0.000 2.946 30 H HA 0.787 5.343 4.556 0.000 0.000 0.365 30 H C -0.222 175.221 175.328 0.192 0.000 1.197 30 H CA -0.502 55.582 56.048 0.060 0.000 1.131 30 H CB 1.619 31.361 29.762 -0.034 0.000 1.849 30 H HN 0.693 nan 8.280 nan 0.000 0.555 31 F N -2.452 117.550 119.950 0.087 0.000 2.741 31 F HA 0.683 5.210 4.527 0.000 0.000 0.313 31 F C -3.193 172.524 175.800 -0.139 0.000 1.153 31 F CA -2.668 55.315 58.000 -0.029 0.000 0.931 31 F CB 0.054 39.071 39.000 0.028 0.000 1.335 31 F HN 0.250 nan 8.300 nan 0.000 0.460 32 P HA 0.115 nan 4.420 nan 0.000 0.266 32 P C -1.089 176.032 177.300 -0.297 0.000 1.195 32 P CA -0.099 62.810 63.100 -0.318 0.000 0.768 32 P CB 0.424 31.865 31.700 -0.432 0.000 0.838 33 N N 1.802 120.383 118.700 -0.199 0.000 2.411 33 N HA 0.248 4.988 4.740 0.000 0.000 0.259 33 N C -0.235 175.294 175.510 0.032 0.000 1.103 33 N CA -0.079 52.896 53.050 -0.125 0.000 0.954 33 N CB 0.521 38.941 38.487 -0.112 0.000 1.085 33 N HN 0.180 nan 8.380 nan 0.000 0.485 34 V N -1.452 118.557 119.914 0.159 0.000 3.102 34 V HA 0.759 4.879 4.120 0.000 0.000 0.312 34 V C 0.878 177.150 176.094 0.296 0.000 1.135 34 V CA -0.916 61.543 62.300 0.265 0.000 1.022 34 V CB 1.442 33.519 31.823 0.423 0.000 1.056 34 V HN 0.424 nan 8.190 nan 0.000 0.436 35 A N 1.191 124.212 122.820 0.335 0.000 2.067 35 A HA 0.442 4.762 4.320 0.000 0.000 0.217 35 A C 1.408 179.278 177.584 0.476 0.000 1.156 35 A CA 0.943 53.212 52.037 0.386 0.000 0.683 35 A CB -0.949 18.328 19.000 0.461 0.000 0.808 35 A HN 1.674 nan 8.150 nan 0.000 0.455 36 G N -1.328 107.789 108.800 0.528 0.000 2.432 36 G HA2 0.346 4.306 3.960 0.000 0.000 0.257 36 G HA3 0.346 4.306 3.960 0.000 0.000 0.257 36 G C -0.590 174.656 174.900 0.576 0.000 1.238 36 G CA -0.574 44.852 45.100 0.542 0.000 0.838 36 G HN 0.295 nan 8.290 nan 0.000 0.547 37 W N 0.359 121.768 121.300 0.181 0.000 2.181 37 W HA 0.289 4.949 4.660 -0.000 0.000 0.335 37 W C 0.539 176.927 176.519 -0.218 0.000 1.310 37 W CA -0.631 56.762 57.345 0.080 0.000 1.226 37 W CB 0.103 29.605 29.460 0.070 0.000 1.155 37 W HN 0.504 nan 8.180 nan 0.000 0.565 38 Y N 2.819 122.927 120.300 -0.321 0.000 2.610 38 Y HA 0.354 4.904 4.550 0.000 0.000 0.332 38 Y C 0.100 175.669 175.900 -0.551 0.000 1.201 38 Y CA 0.227 57.733 58.100 -0.989 0.000 1.465 38 Y CB 0.256 38.476 38.460 -0.399 0.000 1.283 38 Y HN 0.459 nan 8.280 nan 0.000 0.563 39 A N 4.926 127.051 122.820 -1.157 0.000 2.587 39 A HA 0.482 4.802 4.320 0.000 0.000 0.293 39 A C -0.699 176.498 177.584 -0.645 0.000 1.087 39 A CA -0.819 50.871 52.037 -0.578 0.000 0.692 39 A CB 1.359 20.191 19.000 -0.281 0.000 1.291 39 A HN 0.803 nan 8.150 nan 0.000 0.407 40 E N 0.588 120.547 120.200 -0.401 0.000 2.685 40 E HA 0.070 4.420 4.350 0.000 0.000 0.208 40 E C -1.030 175.345 176.600 -0.376 0.000 0.996 40 E CA -0.227 55.905 56.400 -0.447 0.000 1.054 40 E CB 0.695 30.270 29.700 -0.208 0.000 1.075 40 E HN 0.580 nan 8.360 nan 0.000 0.460 41 D N 1.643 121.858 120.400 -0.309 0.000 2.393 41 D HA 0.062 4.702 4.640 0.000 0.000 0.232 41 D C 0.912 177.073 176.300 -0.232 0.000 1.192 41 D CA -0.120 53.739 54.000 -0.234 0.000 0.882 41 D CB 0.766 41.446 40.800 -0.200 0.000 1.038 41 D HN 0.220 nan 8.370 nan 0.000 0.499 42 L N 2.266 123.354 121.223 -0.226 0.000 2.610 42 L HA 0.010 4.351 4.340 0.000 0.000 0.232 42 L C 0.802 177.671 176.870 -0.002 0.000 1.149 42 L CA 0.484 55.217 54.840 -0.178 0.000 0.872 42 L CB 0.057 42.006 42.059 -0.183 0.000 0.992 42 L HN 0.240 nan 8.230 nan 0.000 0.447 43 D N -0.165 120.249 120.400 0.024 0.000 2.441 43 D HA 0.187 4.827 4.640 0.000 0.000 0.210 43 D C 1.068 177.490 176.300 0.203 0.000 1.102 43 D CA 0.006 54.091 54.000 0.141 0.000 0.840 43 D CB 0.957 41.877 40.800 0.200 0.000 0.990 43 D HN 0.127 nan 8.370 nan 0.000 0.505 44 L N 0.401 121.675 121.223 0.085 0.000 3.730 44 L HA -0.172 4.169 4.340 0.000 0.000 0.410 44 L C 1.093 178.019 176.870 0.093 0.000 1.234 44 L CA 0.100 55.011 54.840 0.119 0.000 0.911 44 L CB -2.130 40.065 42.059 0.227 0.000 1.942 44 L HN 0.084 nan 8.230 nan 0.000 0.860 45 G N 0.250 108.972 108.800 -0.130 0.000 2.514 45 G HA2 0.590 4.550 3.960 0.000 0.000 0.245 45 G HA3 0.590 4.550 3.960 0.000 0.000 0.245 45 G C -0.383 174.452 174.900 -0.108 0.000 1.488 45 G CA 0.231 45.055 45.100 -0.461 0.000 1.063 45 G HN 0.329 nan 8.290 nan 0.000 0.557 46 F N -2.515 117.251 119.950 -0.306 0.000 2.640 46 F HA 0.746 5.273 4.527 0.000 0.000 0.324 46 F C -0.841 174.719 175.800 -0.399 0.000 1.077 46 F CA -1.906 55.742 58.000 -0.587 0.000 0.965 46 F CB 1.269 39.655 39.000 -1.023 0.000 1.351 46 F HN 0.156 nan 8.300 nan 0.000 0.487 47 I N 1.903 122.320 120.570 -0.256 0.000 2.392 47 I HA 0.417 4.587 4.170 0.000 0.000 0.295 47 I C -0.182 175.949 176.117 0.023 0.000 0.985 47 I CA -0.508 60.684 61.300 -0.180 0.000 1.221 47 I CB 1.286 39.138 38.000 -0.247 0.000 1.366 47 I HN 0.675 nan 8.210 nan 0.000 0.467 48 S N 7.076 122.763 115.700 -0.020 0.000 2.690 48 S HA 0.408 4.879 4.470 0.000 0.000 0.291 48 S C -1.688 172.638 174.600 -0.458 0.000 1.138 48 S CA -1.082 57.058 58.200 -0.099 0.000 1.013 48 S CB 1.587 64.773 63.200 -0.022 0.000 1.053 48 S HN 0.404 nan 8.310 nan 0.000 0.539 49 P HA -0.165 nan 4.420 nan 0.000 0.217 49 P C 0.707 177.554 177.300 -0.755 0.000 1.148 49 P CA 1.158 63.369 63.100 -1.481 0.000 0.828 49 P CB -0.137 31.081 31.700 -0.803 0.000 0.783 50 D N -1.127 119.047 120.400 -0.377 0.000 2.378 50 D HA -0.150 4.491 4.640 0.000 0.000 0.227 50 D C 1.206 177.425 176.300 -0.135 0.000 1.012 50 D CA 0.848 54.730 54.000 -0.195 0.000 0.905 50 D CB -0.933 39.792 40.800 -0.125 0.000 0.895 50 D HN 0.290 nan 8.370 nan 0.000 0.532 51 Q N -1.204 118.501 119.800 -0.159 0.000 2.194 51 Q HA 0.097 4.437 4.340 0.000 0.000 0.214 51 Q C 0.416 176.470 176.000 0.089 0.000 0.838 51 Q CA -0.359 55.420 55.803 -0.041 0.000 0.972 51 Q CB 0.260 28.969 28.738 -0.048 0.000 1.131 51 Q HN 0.202 nan 8.270 nan 0.000 0.498 52 Y N 0.738 121.030 120.300 -0.013 0.000 2.497 52 Y HA -0.109 4.441 4.550 0.000 0.000 0.292 52 Y C 2.372 178.264 175.900 -0.013 0.000 1.137 52 Y CA 1.299 59.402 58.100 0.006 0.000 1.285 52 Y CB -0.322 38.167 38.460 0.048 0.000 0.991 52 Y HN 0.172 nan 8.280 nan 0.000 0.556 53 T N -3.583 111.050 114.554 0.131 0.000 3.092 53 T HA 0.146 4.496 4.350 0.000 0.000 0.258 53 T C 0.636 175.360 174.700 0.040 0.000 1.031 53 T CA 0.105 62.244 62.100 0.064 0.000 0.925 53 T CB -0.563 68.333 68.868 0.047 0.000 1.036 53 T HN 0.186 nan 8.240 nan 0.000 0.544 54 T N -1.058 113.521 114.554 0.042 0.000 2.943 54 T HA 0.518 4.868 4.350 0.000 0.000 0.284 54 T C -2.081 172.636 174.700 0.028 0.000 1.015 54 T CA -1.909 60.207 62.100 0.028 0.000 1.042 54 T CB 1.626 70.504 68.868 0.017 0.000 1.055 54 T HN -0.265 nan 8.240 nan 0.000 0.500 55 P HA -0.053 nan 4.420 nan 0.000 0.218 55 P C 0.835 178.162 177.300 0.045 0.000 1.146 55 P CA 0.854 63.984 63.100 0.050 0.000 0.813 55 P CB -0.001 31.736 31.700 0.062 0.000 0.778 56 D N -1.243 119.172 120.400 0.026 0.000 2.263 56 D HA -0.120 4.521 4.640 0.000 0.000 0.208 56 D C 1.596 177.870 176.300 -0.043 0.000 0.971 56 D CA 0.656 54.660 54.000 0.006 0.000 0.867 56 D CB -0.580 40.211 40.800 -0.015 0.000 0.929 56 D HN 0.119 nan 8.370 nan 0.000 0.492 57 I N 0.003 120.553 120.570 -0.034 0.000 2.830 57 I HA -0.152 4.018 4.170 0.000 0.000 0.263 57 I C 1.814 177.840 176.117 -0.151 0.000 1.230 57 I CA 0.581 61.838 61.300 -0.072 0.000 1.480 57 I CB 0.039 38.034 38.000 -0.008 0.000 1.095 57 I HN -0.198 nan 8.210 nan 0.000 0.455 58 V N -0.309 119.547 119.914 -0.097 0.000 2.237 58 V HA -0.284 3.836 4.120 0.000 0.000 0.245 58 V C 1.652 177.587 176.094 -0.264 0.000 1.046 58 V CA 1.881 64.102 62.300 -0.132 0.000 1.007 58 V CB -0.670 31.193 31.823 0.067 0.000 0.638 58 V HN 0.543 nan 8.190 nan 0.000 0.445 59 c N -1.599 116.911 118.600 -0.149 0.000 3.359 59 c HA 0.574 5.144 4.570 0.000 0.000 0.258 59 c C 0.222 174.342 174.090 0.049 0.000 1.840 59 c CA -0.414 55.801 56.329 -0.190 0.000 1.746 59 c CB -1.681 40.575 42.510 -0.423 0.000 3.306 59 c HN 0.828 nan 8.230 nan 0.000 0.485 60 H N 0.221 119.256 119.070 -0.060 0.000 3.254 60 H HA -0.162 4.394 4.556 0.000 0.000 0.151 60 H C -0.049 175.271 175.328 -0.013 0.000 1.029 60 H CA 0.215 56.243 56.048 -0.034 0.000 1.013 60 H CB -0.091 29.655 29.762 -0.026 0.000 1.923 60 H HN 0.377 nan 8.280 nan 0.000 0.283 61 K N 1.425 122.046 120.400 0.368 0.000 2.436 61 K HA -0.064 4.256 4.320 0.000 0.000 0.282 61 K C -0.085 176.565 176.600 0.082 0.000 1.044 61 K CA 0.690 57.068 56.287 0.152 0.000 1.028 61 K CB 0.061 32.630 32.500 0.114 0.000 0.919 61 K HN 0.572 nan 8.250 nan 0.000 0.474 62 N N 0.778 119.535 118.700 0.095 0.000 2.708 62 N HA -0.230 4.510 4.740 0.000 0.000 0.249 62 N C -0.788 174.837 175.510 0.192 0.000 1.097 62 N CA 1.178 54.305 53.050 0.127 0.000 0.710 62 N CB -1.526 37.034 38.487 0.122 0.000 1.032 62 N HN 0.660 nan 8.380 nan 0.000 0.551 63 A N -0.427 122.521 122.820 0.214 0.000 2.386 63 A HA 0.707 5.027 4.320 0.000 0.000 0.248 63 A C 0.678 178.483 177.584 0.367 0.000 1.082 63 A CA 0.492 52.717 52.037 0.314 0.000 0.789 63 A CB 0.689 19.925 19.000 0.394 0.000 1.025 63 A HN 0.623 nan 8.150 nan 0.000 0.490 64 A N 2.661 125.668 122.820 0.311 0.000 2.475 64 A HA 0.796 5.117 4.320 0.000 0.000 0.301 64 A C -3.019 174.231 177.584 -0.558 0.000 1.059 64 A CA -1.846 50.162 52.037 -0.047 0.000 0.710 64 A CB 1.095 20.068 19.000 -0.044 0.000 1.288 64 A HN 0.563 nan 8.150 nan 0.000 0.408 65 P HA 0.206 nan 4.420 nan 0.000 0.266 65 P C 0.659 177.495 177.300 -0.774 0.000 1.195 65 P CA 0.546 62.541 63.100 -1.842 0.000 0.768 65 P CB 0.530 31.577 31.700 -1.087 0.000 0.838 66 G N 1.790 110.251 108.800 -0.566 0.000 2.559 66 G HA2 0.208 4.168 3.960 0.000 0.000 0.235 66 G HA3 0.208 4.168 3.960 0.000 0.000 0.235 66 G C 1.106 175.967 174.900 -0.065 0.000 1.266 66 G CA 0.139 45.215 45.100 -0.041 0.000 0.847 66 G HN 0.534 nan 8.290 nan 0.000 0.583 67 A N 1.767 124.581 122.820 -0.011 0.000 2.167 67 A HA 0.344 4.664 4.320 0.000 0.000 0.214 67 A C 1.173 178.742 177.584 -0.024 0.000 1.151 67 A CA 1.153 53.152 52.037 -0.064 0.000 0.735 67 A CB -0.508 18.415 19.000 -0.127 0.000 0.802 67 A HN 0.999 nan 8.150 nan 0.000 0.467 68 I N -5.712 114.878 120.570 0.033 0.000 3.343 68 I HA 0.738 4.908 4.170 0.000 0.000 0.315 68 I C -0.469 175.716 176.117 0.113 0.000 1.153 68 I CA -1.050 60.285 61.300 0.058 0.000 0.952 68 I CB 2.002 40.037 38.000 0.058 0.000 1.287 68 I HN -0.156 nan 8.210 nan 0.000 0.472 69 S N 1.153 116.927 115.700 0.122 0.000 2.513 69 S HA 0.847 5.317 4.470 0.000 0.000 0.299 69 S C -0.226 174.480 174.600 0.176 0.000 1.087 69 S CA -0.221 58.084 58.200 0.175 0.000 1.012 69 S CB 1.533 64.828 63.200 0.158 0.000 1.044 69 S HN 1.008 nan 8.310 nan 0.000 0.485 70 A N 2.418 125.380 122.820 0.237 0.000 2.267 70 A HA 0.772 5.093 4.320 0.000 0.000 0.271 70 A C 0.387 178.078 177.584 0.179 0.000 1.131 70 A CA -0.298 51.864 52.037 0.208 0.000 0.818 70 A CB 0.415 19.612 19.000 0.328 0.000 1.118 70 A HN 0.813 nan 8.150 nan 0.000 0.501 71 T N -1.874 112.763 114.554 0.138 0.000 2.889 71 T HA 0.629 4.979 4.350 0.000 0.000 0.315 71 T C -1.286 173.467 174.700 0.090 0.000 1.291 71 T CA 0.319 62.493 62.100 0.124 0.000 1.028 71 T CB 1.345 70.274 68.868 0.101 0.000 1.235 71 T HN 2.101 nan 8.240 nan 0.000 0.491 72 A N 1.813 124.688 122.820 0.092 0.000 2.566 72 A HA 0.844 5.165 4.320 0.000 0.000 0.297 72 A C -0.398 177.227 177.584 0.068 0.000 1.059 72 A CA -0.279 51.791 52.037 0.054 0.000 0.691 72 A CB 1.084 20.089 19.000 0.008 0.000 1.282 72 A HN 1.419 nan 8.150 nan 0.000 0.401 73 A N 1.177 124.024 122.820 0.046 0.000 2.425 73 A HA 0.649 4.969 4.320 0.000 0.000 0.249 73 A C 0.898 178.512 177.584 0.050 0.000 1.084 73 A CA 0.334 52.402 52.037 0.051 0.000 0.781 73 A CB -0.049 18.972 19.000 0.034 0.000 1.019 73 A HN 2.484 nan 8.150 nan 0.000 0.490 74 A N 1.181 124.040 122.820 0.065 0.000 2.540 74 A HA 0.465 4.785 4.320 0.000 0.000 0.239 74 A C 1.634 179.240 177.584 0.035 0.000 1.061 74 A CA 0.898 52.972 52.037 0.062 0.000 0.758 74 A CB -0.655 18.387 19.000 0.072 0.000 0.991 74 A HN 2.759 nan 8.150 nan 0.000 0.502 75 G N 1.492 110.309 108.800 0.027 0.000 2.195 75 G HA2 -0.213 3.747 3.960 0.000 0.000 0.246 75 G HA3 -0.213 3.747 3.960 0.000 0.000 0.246 75 G C 0.580 175.476 174.900 -0.006 0.000 0.984 75 G CA 0.382 45.486 45.100 0.007 0.000 0.633 75 G HN 1.228 nan 8.290 nan 0.000 0.525 76 S N 0.324 116.018 115.700 -0.010 0.000 2.579 76 S HA 0.405 4.875 4.470 0.000 0.000 0.275 76 S C 0.371 174.937 174.600 -0.057 0.000 1.345 76 S CA 0.022 58.203 58.200 -0.033 0.000 1.031 76 S CB 0.689 63.867 63.200 -0.037 0.000 0.892 76 S HN 0.527 nan 8.310 nan 0.000 0.529 77 N N 0.835 119.493 118.700 -0.069 0.000 2.426 77 N HA 0.414 5.154 4.740 0.000 0.000 0.275 77 N C -0.890 174.535 175.510 -0.142 0.000 1.019 77 N CA -0.321 52.674 53.050 -0.093 0.000 0.941 77 N CB 0.826 39.265 38.487 -0.080 0.000 1.123 77 N HN 0.435 nan 8.380 nan 0.000 0.486 78 I N 1.747 122.189 120.570 -0.214 0.000 2.428 78 I HA 0.297 4.467 4.170 0.000 0.000 0.296 78 I C -0.423 175.495 176.117 -0.331 0.000 0.985 78 I CA -0.917 60.167 61.300 -0.359 0.000 1.260 78 I CB 1.331 38.918 38.000 -0.688 0.000 1.389 78 I HN 0.126 nan 8.210 nan 0.000 0.484 79 V N 6.449 126.186 119.914 -0.296 0.000 2.349 79 V HA 0.322 4.442 4.120 0.000 0.000 0.284 79 V C -0.432 175.571 176.094 -0.153 0.000 1.014 79 V CA -0.549 61.657 62.300 -0.157 0.000 0.826 79 V CB 0.694 32.485 31.823 -0.053 0.000 1.009 79 V HN 0.364 nan 8.190 nan 0.000 0.431 80 F N 3.040 122.989 119.950 -0.001 0.000 2.438 80 F HA 0.479 5.006 4.527 0.000 0.000 0.356 80 F C 0.560 176.416 175.800 0.095 0.000 1.099 80 F CA -0.088 57.889 58.000 -0.038 0.000 1.185 80 F CB 1.063 39.890 39.000 -0.289 0.000 1.115 80 F HN 0.456 nan 8.300 nan 0.000 0.526 81 Q N 4.284 124.210 119.800 0.210 0.000 2.372 81 Q HA 0.301 4.641 4.340 0.000 0.000 0.259 81 Q C -1.642 174.451 176.000 0.154 0.000 0.993 81 Q CA -0.465 55.468 55.803 0.218 0.000 0.854 81 Q CB 0.496 29.335 28.738 0.169 0.000 1.231 81 Q HN 0.510 nan 8.270 nan 0.000 0.462 82 W N 2.859 124.265 121.300 0.178 0.000 2.303 82 W HA 0.759 5.419 4.660 -0.000 0.000 0.334 82 W C 0.802 177.414 176.519 0.156 0.000 1.197 82 W CA 0.556 57.987 57.345 0.143 0.000 1.262 82 W CB 1.663 31.153 29.460 0.049 0.000 1.153 82 W HN 0.827 nan 8.180 nan 0.000 0.596 83 G N 0.810 109.850 108.800 0.400 0.000 2.341 83 G HA2 0.210 4.170 3.960 0.000 0.000 0.299 83 G HA3 0.210 4.170 3.960 0.000 0.000 0.299 83 G C -2.611 172.434 174.900 0.241 0.000 1.274 83 G CA -0.722 44.546 45.100 0.280 0.000 0.853 83 G HN 0.130 nan 8.290 nan 0.000 0.493 84 P HA 0.178 nan 4.420 nan 0.000 0.227 84 P C 1.103 178.479 177.300 0.128 0.000 1.161 84 P CA 1.268 64.445 63.100 0.128 0.000 0.788 84 P CB 0.414 32.165 31.700 0.085 0.000 0.822 85 G N 0.201 109.082 108.800 0.135 0.000 2.488 85 G HA2 0.394 4.354 3.960 0.000 0.000 0.318 85 G HA3 0.394 4.354 3.960 0.000 0.000 0.318 85 G C -0.584 174.399 174.900 0.137 0.000 1.188 85 G CA -0.455 44.708 45.100 0.105 0.000 0.944 85 G HN -0.109 nan 8.290 nan 0.000 0.495 86 V N 1.202 121.173 119.914 0.094 0.000 2.617 86 V HA -0.041 4.079 4.120 0.000 0.000 0.304 86 V C 0.675 176.832 176.094 0.105 0.000 1.040 86 V CA -0.167 62.197 62.300 0.106 0.000 1.149 86 V CB 0.608 32.462 31.823 0.052 0.000 0.914 86 V HN 0.638 nan 8.190 nan 0.000 0.487 87 W N 8.283 129.555 121.300 -0.046 0.000 2.417 87 W HA 0.084 4.744 4.660 0.001 0.000 0.332 87 W C -1.377 175.015 176.519 -0.211 0.000 1.413 87 W CA -1.695 55.563 57.345 -0.144 0.000 1.299 87 W CB 1.142 30.489 29.460 -0.189 0.000 1.304 87 W HN 0.573 nan 8.180 nan 0.000 0.565 88 P HA -0.139 nan 4.420 nan 0.000 0.234 88 P C -0.177 176.623 177.300 -0.834 0.000 1.167 88 P CA 1.496 64.004 63.100 -0.987 0.000 0.763 88 P CB 0.198 31.200 31.700 -1.164 0.000 0.835 89 H N -0.503 118.144 119.070 -0.705 0.000 2.808 89 H HA 0.219 4.775 4.556 0.000 0.000 0.268 89 H C -2.034 173.232 175.328 -0.102 0.000 1.306 89 H CA -1.860 53.895 56.048 -0.489 0.000 1.565 89 H CB 1.463 30.864 29.762 -0.600 0.000 1.632 89 H HN 0.077 nan 8.280 nan 0.000 0.525 90 P HA 0.002 nan 4.420 nan 0.000 0.245 90 P C -0.286 176.916 177.300 -0.163 0.000 1.206 90 P CA 0.341 63.405 63.100 -0.061 0.000 0.781 90 P CB 0.433 32.017 31.700 -0.192 0.000 0.994 91 Y N 0.815 121.071 120.300 -0.073 0.000 2.328 91 Y HA 0.600 5.150 4.550 0.000 0.000 0.337 91 Y C 1.252 176.741 175.900 -0.685 0.000 1.008 91 Y CA 0.234 58.053 58.100 -0.468 0.000 1.129 91 Y CB 1.614 39.822 38.460 -0.420 0.000 1.185 91 Y HN 0.057 nan 8.280 nan 0.000 0.476 92 G N 3.873 111.997 108.800 -1.126 0.000 2.334 92 G HA2 0.080 4.040 3.960 0.000 0.000 0.566 92 G HA3 0.080 4.040 3.960 0.000 0.000 0.566 92 G C -3.466 171.246 174.900 -0.313 0.000 1.413 92 G CA -1.402 43.160 45.100 -0.895 0.000 0.993 92 G HN 0.336 nan 8.290 nan 0.000 0.642 93 P HA 0.696 nan 4.420 nan 0.000 0.278 93 P C -0.381 176.820 177.300 -0.164 0.000 1.266 93 P CA -0.568 62.555 63.100 0.038 0.000 0.807 93 P CB 1.340 33.155 31.700 0.191 0.000 1.094 94 I N 0.219 120.657 120.570 -0.221 0.000 2.499 94 I HA 0.379 4.549 4.170 0.000 0.000 0.288 94 I C -0.065 175.919 176.117 -0.222 0.000 1.048 94 I CA -1.086 59.970 61.300 -0.407 0.000 1.062 94 I CB 2.188 39.660 38.000 -0.880 0.000 1.238 94 I HN 0.133 nan 8.210 nan 0.000 0.426 95 V N 1.589 121.383 119.914 -0.199 0.000 2.876 95 V HA 0.792 4.912 4.120 0.000 0.000 0.312 95 V C -0.523 175.487 176.094 -0.140 0.000 1.085 95 V CA -0.298 61.914 62.300 -0.147 0.000 0.945 95 V CB 1.988 33.727 31.823 -0.139 0.000 1.017 95 V HN 0.714 nan 8.190 nan 0.000 0.428 96 T N 3.149 117.611 114.554 -0.152 0.000 2.886 96 T HA 0.757 5.107 4.350 0.000 0.000 0.292 96 T C -1.366 173.236 174.700 -0.164 0.000 1.012 96 T CA -0.234 61.868 62.100 0.003 0.000 0.982 96 T CB 1.387 70.423 68.868 0.280 0.000 1.018 96 T HN 0.696 nan 8.240 nan 0.000 0.451 97 Y N 0.303 120.676 120.300 0.123 0.000 2.598 97 Y HA 0.786 5.336 4.550 0.000 0.000 0.340 97 Y C -0.154 175.870 175.900 0.208 0.000 1.038 97 Y CA -1.094 57.101 58.100 0.157 0.000 1.100 97 Y CB 1.819 40.334 38.460 0.092 0.000 1.281 97 Y HN 0.470 nan 8.280 nan 0.000 0.488 98 V N 1.881 121.988 119.914 0.322 0.000 2.876 98 V HA 0.822 4.942 4.120 0.000 0.000 0.312 98 V C -1.737 174.347 176.094 -0.018 0.000 1.085 98 V CA -0.705 61.562 62.300 -0.054 0.000 0.945 98 V CB 2.156 33.654 31.823 -0.542 0.000 1.017 98 V HN 0.597 nan 8.190 nan 0.000 0.428 99 V N 4.992 124.762 119.914 -0.241 0.000 2.841 99 V HA 0.602 4.722 4.120 0.000 0.000 0.310 99 V C -0.426 175.566 176.094 -0.169 0.000 1.090 99 V CA -0.415 61.602 62.300 -0.471 0.000 0.930 99 V CB 2.105 33.134 31.823 -1.324 0.000 1.014 99 V HN 1.076 nan 8.190 nan 0.000 0.425 100 E N 3.704 123.815 120.200 -0.149 0.000 2.313 100 E HA 0.439 4.789 4.350 0.000 0.000 0.272 100 E C -1.163 175.277 176.600 -0.267 0.000 1.038 100 E CA -0.517 55.728 56.400 -0.257 0.000 0.863 100 E CB 1.252 30.791 29.700 -0.268 0.000 1.060 100 E HN 0.830 nan 8.360 nan 0.000 0.402 101 c N 2.383 120.824 118.600 -0.266 0.000 2.358 101 c HA 0.346 4.916 4.570 0.000 0.000 0.342 101 c C 0.340 174.337 174.090 -0.156 0.000 1.234 101 c CA -0.657 55.575 56.329 -0.162 0.000 1.969 101 c CB 0.915 43.372 42.510 -0.088 0.000 2.346 101 c HN 0.635 nan 8.230 nan 0.000 0.525 102 S N 2.100 117.732 115.700 -0.114 0.000 2.448 102 S HA 0.539 5.009 4.470 0.000 0.000 0.279 102 S C 0.540 175.097 174.600 -0.071 0.000 1.195 102 S CA 0.992 59.137 58.200 -0.092 0.000 1.051 102 S CB -0.559 62.595 63.200 -0.076 0.000 0.948 102 S HN 1.790 nan 8.310 nan 0.000 0.493 103 G N 3.516 112.274 108.800 -0.069 0.000 2.642 103 G HA2 -0.210 3.751 3.960 0.000 0.000 0.231 103 G HA3 -0.210 3.751 3.960 0.000 0.000 0.231 103 G C 0.020 174.890 174.900 -0.050 0.000 1.338 103 G CA -0.258 44.810 45.100 -0.052 0.000 0.883 103 G HN 1.325 nan 8.290 nan 0.000 0.570 104 S N -1.261 114.418 115.700 -0.034 0.000 2.562 104 S HA 0.270 4.741 4.470 0.000 0.000 0.281 104 S C 1.711 176.303 174.600 -0.013 0.000 1.333 104 S CA 0.319 58.507 58.200 -0.021 0.000 1.052 104 S CB 0.314 63.503 63.200 -0.018 0.000 0.884 104 S HN 1.214 nan 8.310 nan 0.000 0.506 105 c N 3.276 121.888 118.600 0.018 0.000 2.432 105 c HA -0.012 4.558 4.570 0.000 0.000 0.282 105 c C 2.824 176.915 174.090 0.002 0.000 1.388 105 c CA 1.019 57.385 56.329 0.062 0.000 1.777 105 c CB -1.949 40.660 42.510 0.165 0.000 1.882 105 c HN 1.051 nan 8.230 nan 0.000 0.520 106 T N -1.170 113.367 114.554 -0.027 0.000 2.977 106 T HA -0.128 4.222 4.350 0.000 0.000 0.271 106 T C 1.188 175.811 174.700 -0.128 0.000 1.105 106 T CA 2.034 64.079 62.100 -0.092 0.000 1.116 106 T CB -0.525 68.309 68.868 -0.056 0.000 0.878 106 T HN 0.642 nan 8.240 nan 0.000 0.509 107 T N -1.524 112.977 114.554 -0.089 0.000 3.170 107 T HA 0.452 4.802 4.350 0.000 0.000 0.288 107 T C 0.230 174.893 174.700 -0.062 0.000 0.992 107 T CA -0.482 61.568 62.100 -0.083 0.000 0.909 107 T CB -0.144 68.688 68.868 -0.060 0.000 1.133 107 T HN 0.221 nan 8.240 nan 0.000 0.530 108 V N 2.529 122.415 119.914 -0.047 0.000 2.963 108 V HA 0.260 4.381 4.120 0.000 0.000 0.306 108 V C 0.376 176.481 176.094 0.018 0.000 1.077 108 V CA -0.506 61.794 62.300 -0.000 0.000 1.124 108 V CB 0.784 32.640 31.823 0.056 0.000 0.987 108 V HN 0.717 nan 8.190 nan 0.000 0.487 109 N N 4.076 122.794 118.700 0.029 0.000 2.402 109 N HA 0.129 4.870 4.740 0.000 0.000 0.252 109 N C 1.308 176.883 175.510 0.109 0.000 1.118 109 N CA -0.262 52.819 53.050 0.051 0.000 0.945 109 N CB 0.448 38.949 38.487 0.022 0.000 1.147 109 N HN 0.787 nan 8.380 nan 0.000 0.495 110 K N 2.964 123.489 120.400 0.209 0.000 2.211 110 K HA -0.214 4.106 4.320 0.000 0.000 0.204 110 K C 0.564 177.276 176.600 0.187 0.000 1.047 110 K CA 1.596 58.075 56.287 0.321 0.000 0.935 110 K CB -0.199 32.609 32.500 0.514 0.000 0.728 110 K HN 0.558 nan 8.250 nan 0.000 0.452 111 N N 0.634 119.410 118.700 0.126 0.000 2.512 111 N HA -0.043 4.697 4.740 0.000 0.000 0.183 111 N C 0.729 176.260 175.510 0.035 0.000 1.073 111 N CA 0.635 53.734 53.050 0.083 0.000 0.911 111 N CB 0.043 38.568 38.487 0.063 0.000 0.964 111 N HN 0.283 nan 8.380 nan 0.000 0.447 112 N N 0.280 118.986 118.700 0.010 0.000 2.280 112 N HA 0.114 4.854 4.740 0.000 0.000 0.192 112 N C -0.308 175.133 175.510 -0.115 0.000 1.109 112 N CA 0.072 53.096 53.050 -0.042 0.000 0.855 112 N CB 0.400 38.863 38.487 -0.040 0.000 0.974 112 N HN 0.210 nan 8.380 nan 0.000 0.482 113 L N 1.379 122.514 121.223 -0.146 0.000 2.426 113 L HA 0.183 4.523 4.340 0.000 0.000 0.271 113 L C 0.463 176.999 176.870 -0.557 0.000 1.169 113 L CA 0.172 54.763 54.840 -0.416 0.000 0.836 113 L CB 0.541 42.267 42.059 -0.555 0.000 1.112 113 L HN -0.157 nan 8.230 nan 0.000 0.465 114 R N 2.573 122.669 120.500 -0.675 0.000 2.439 114 R HA 0.357 4.697 4.340 0.000 0.000 0.310 114 R C -1.598 174.347 176.300 -0.592 0.000 0.955 114 R CA -0.628 55.177 56.100 -0.492 0.000 0.853 114 R CB 1.441 31.585 30.300 -0.260 0.000 1.171 114 R HN 0.439 nan 8.270 nan 0.000 0.449 115 W N 2.119 123.329 121.300 -0.149 0.000 2.496 115 W HA 0.495 5.155 4.660 0.000 0.000 0.327 115 W C -0.337 176.158 176.519 -0.040 0.000 1.086 115 W CA -0.755 56.515 57.345 -0.125 0.000 1.222 115 W CB 1.528 30.819 29.460 -0.282 0.000 1.304 115 W HN 0.103 nan 8.180 nan 0.000 0.547 116 V N 3.350 123.418 119.914 0.258 0.000 2.409 116 V HA 0.235 4.355 4.120 0.000 0.000 0.291 116 V C 0.051 176.327 176.094 0.304 0.000 1.020 116 V CA -1.694 60.703 62.300 0.161 0.000 0.848 116 V CB 1.315 33.052 31.823 -0.145 0.000 0.990 116 V HN 0.430 nan 8.190 nan 0.000 0.430 117 K N 4.354 124.919 120.400 0.276 0.000 2.379 117 K HA 0.270 4.591 4.320 0.000 0.000 0.284 117 K C 0.714 177.379 176.600 0.109 0.000 1.044 117 K CA -0.023 56.260 56.287 -0.006 0.000 0.974 117 K CB 0.503 32.952 32.500 -0.084 0.000 0.962 117 K HN 0.804 nan 8.250 nan 0.000 0.474 118 I N 0.326 120.944 120.570 0.079 0.000 4.227 118 I HA 0.215 4.385 4.170 0.000 0.000 0.334 118 I C -0.141 176.054 176.117 0.130 0.000 1.341 118 I CA -0.418 60.993 61.300 0.185 0.000 1.123 118 I CB 0.691 38.859 38.000 0.279 0.000 1.097 118 I HN 0.405 nan 8.210 nan 0.000 0.399 119 Q N 2.979 122.818 119.800 0.065 0.000 2.352 119 Q HA 0.394 4.734 4.340 0.000 0.000 0.270 119 Q C -1.889 174.136 176.000 0.041 0.000 1.006 119 Q CA -0.245 55.622 55.803 0.106 0.000 0.880 119 Q CB 2.753 31.623 28.738 0.220 0.000 1.392 119 Q HN 0.657 nan 8.270 nan 0.000 0.401 120 E N 1.792 122.040 120.200 0.080 0.000 2.352 120 E HA 0.889 5.239 4.350 0.000 0.000 0.280 120 E C -1.802 174.868 176.600 0.117 0.000 0.930 120 E CA -1.060 55.376 56.400 0.060 0.000 0.765 120 E CB 1.953 31.667 29.700 0.024 0.000 1.219 120 E HN 0.579 nan 8.360 nan 0.000 0.434 121 A N 1.660 124.547 122.820 0.111 0.000 2.488 121 A HA 0.815 5.135 4.320 0.000 0.000 0.298 121 A C -0.366 177.289 177.584 0.118 0.000 1.044 121 A CA -0.075 52.045 52.037 0.138 0.000 0.693 121 A CB 1.735 20.903 19.000 0.280 0.000 1.272 121 A HN 0.805 nan 8.150 nan 0.000 0.402 122 G N 0.378 109.236 108.800 0.097 0.000 3.387 122 G HA2 0.558 4.518 3.960 0.000 0.000 0.194 122 G HA3 0.558 4.518 3.960 0.000 0.000 0.194 122 G C -0.406 174.404 174.900 -0.150 0.000 1.417 122 G CA -0.249 44.935 45.100 0.140 0.000 0.777 122 G HN 0.932 nan 8.290 nan 0.000 0.721 123 I N 1.321 121.468 120.570 -0.704 0.000 2.412 123 I HA 0.346 4.516 4.170 0.000 0.000 0.296 123 I C -0.742 174.912 176.117 -0.771 0.000 0.987 123 I CA -0.943 59.703 61.300 -1.090 0.000 1.180 123 I CB 1.721 38.603 38.000 -1.864 0.000 1.340 123 I HN 0.314 nan 8.210 nan 0.000 0.455 124 N N 6.329 124.714 118.700 -0.526 0.000 2.401 124 N HA 0.006 4.746 4.740 0.000 0.000 0.255 124 N C 0.229 175.547 175.510 -0.320 0.000 1.110 124 N CA 0.263 53.086 53.050 -0.377 0.000 0.949 124 N CB 0.580 38.950 38.487 -0.195 0.000 1.110 124 N HN 0.487 nan 8.380 nan 0.000 0.490 125 Y N 2.506 122.720 120.300 -0.143 0.000 2.274 125 Y HA -0.100 4.450 4.550 0.000 0.000 0.290 125 Y C 2.309 178.158 175.900 -0.085 0.000 1.145 125 Y CA 0.881 58.908 58.100 -0.121 0.000 1.203 125 Y CB -0.325 38.088 38.460 -0.078 0.000 0.984 125 Y HN 0.641 nan 8.280 nan 0.000 0.533 126 N N -0.218 118.522 118.700 0.067 0.000 2.354 126 N HA -0.116 4.624 4.740 0.000 0.000 0.179 126 N C 1.501 177.013 175.510 0.004 0.000 1.021 126 N CA 1.723 54.794 53.050 0.035 0.000 0.887 126 N CB 0.141 38.644 38.487 0.026 0.000 0.974 126 N HN 0.492 nan 8.380 nan 0.000 0.437 127 T N -2.904 111.633 114.554 -0.029 0.000 3.014 127 T HA 0.116 4.467 4.350 0.000 0.000 0.250 127 T C 0.567 175.239 174.700 -0.048 0.000 1.060 127 T CA -0.016 62.064 62.100 -0.034 0.000 1.040 127 T CB 0.308 69.152 68.868 -0.040 0.000 0.971 127 T HN 0.041 nan 8.240 nan 0.000 0.497 128 Q N -0.000 119.747 119.800 -0.088 0.000 2.481 128 Q HA -0.119 4.221 4.340 0.000 0.000 0.258 128 Q C -0.532 175.350 176.000 -0.197 0.000 0.961 128 Q CA 0.417 56.140 55.803 -0.134 0.000 1.121 128 Q CB -2.585 26.141 28.738 -0.021 0.000 1.503 128 Q HN 0.579 nan 8.270 nan 0.000 0.544 129 V N 0.536 120.329 119.914 -0.201 0.000 2.407 129 V HA 0.338 4.458 4.120 0.000 0.000 0.278 129 V C 0.541 176.513 176.094 -0.203 0.000 1.037 129 V CA -0.539 61.679 62.300 -0.136 0.000 0.900 129 V CB 0.795 32.587 31.823 -0.052 0.000 0.983 129 V HN 0.211 nan 8.190 nan 0.000 0.459 130 W N 2.421 123.664 121.300 -0.095 0.000 2.215 130 W HA 0.501 5.161 4.660 0.000 0.000 0.342 130 W C 1.460 177.938 176.519 -0.068 0.000 1.237 130 W CA 0.094 57.379 57.345 -0.101 0.000 1.283 130 W CB 0.983 30.379 29.460 -0.107 0.000 1.131 130 W HN 0.680 nan 8.180 nan 0.000 0.606 131 A N 1.122 124.076 122.820 0.223 0.000 1.958 131 A HA -0.313 4.008 4.320 0.000 0.000 0.221 131 A C 1.775 179.331 177.584 -0.047 0.000 1.178 131 A CA 1.982 54.067 52.037 0.081 0.000 0.642 131 A CB -0.610 18.335 19.000 -0.091 0.000 0.816 131 A HN 0.842 nan 8.150 nan 0.000 0.453 132 Q N -1.677 118.104 119.800 -0.032 0.000 2.167 132 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 132 Q C 2.284 178.333 176.000 0.082 0.000 0.970 132 Q CA 1.487 57.254 55.803 -0.061 0.000 0.855 132 Q CB -0.111 28.637 28.738 0.016 0.000 0.911 132 Q HN 0.765 nan 8.270 nan 0.000 0.438 133 Q N 1.146 121.011 119.800 0.108 0.000 2.079 133 Q HA -0.180 4.160 4.340 0.000 0.000 0.200 133 Q C 1.155 177.230 176.000 0.125 0.000 0.974 133 Q CA 1.703 57.562 55.803 0.094 0.000 0.840 133 Q CB -0.052 28.718 28.738 0.054 0.000 0.898 133 Q HN 0.297 nan 8.270 nan 0.000 0.430 134 D N -0.174 120.329 120.400 0.172 0.000 2.149 134 D HA -0.161 4.479 4.640 0.000 0.000 0.198 134 D C 1.825 178.315 176.300 0.317 0.000 0.990 134 D CA 1.021 55.169 54.000 0.246 0.000 0.839 134 D CB -0.273 40.733 40.800 0.343 0.000 0.948 134 D HN 0.292 nan 8.370 nan 0.000 0.460 135 L N 0.848 122.268 121.223 0.328 0.000 2.017 135 L HA -0.131 4.209 4.340 0.000 0.000 0.208 135 L C 2.162 179.151 176.870 0.198 0.000 1.073 135 L CA 1.383 56.400 54.840 0.296 0.000 0.745 135 L CB -0.471 41.573 42.059 -0.024 0.000 0.894 135 L HN -0.032 nan 8.230 nan 0.000 0.432 136 I N 0.104 120.774 120.570 0.167 0.000 2.163 136 I HA -0.315 3.855 4.170 0.000 0.000 0.243 136 I C 1.779 177.972 176.117 0.127 0.000 1.085 136 I CA 1.387 62.781 61.300 0.157 0.000 1.347 136 I CB -0.592 37.488 38.000 0.134 0.000 1.044 136 I HN 0.380 nan 8.210 nan 0.000 0.408 137 N N 0.681 119.451 118.700 0.117 0.000 2.512 137 N HA -0.133 4.607 4.740 0.000 0.000 0.183 137 N C 1.047 176.611 175.510 0.091 0.000 1.073 137 N CA 0.825 53.929 53.050 0.091 0.000 0.911 137 N CB -0.113 38.419 38.487 0.076 0.000 0.964 137 N HN 0.550 nan 8.380 nan 0.000 0.447 138 Q N -0.577 119.296 119.800 0.121 0.000 2.189 138 Q HA 0.299 4.639 4.340 0.000 0.000 0.221 138 Q C 0.292 176.364 176.000 0.120 0.000 0.848 138 Q CA -0.201 55.665 55.803 0.105 0.000 1.007 138 Q CB 0.596 29.398 28.738 0.106 0.000 1.116 138 Q HN 0.253 nan 8.270 nan 0.000 0.481 139 G N 2.051 110.926 108.800 0.124 0.000 2.225 139 G HA2 -0.354 3.606 3.960 0.000 0.000 0.264 139 G HA3 -0.354 3.606 3.960 0.000 0.000 0.264 139 G C 0.125 175.130 174.900 0.176 0.000 1.060 139 G CA 0.303 45.480 45.100 0.129 0.000 0.833 139 G HN 0.641 nan 8.290 nan 0.000 0.498 140 N N -2.058 116.767 118.700 0.208 0.000 2.829 140 N HA -0.168 4.572 4.740 0.000 0.000 0.250 140 N C 0.239 175.967 175.510 0.363 0.000 1.090 140 N CA 1.629 54.842 53.050 0.271 0.000 0.781 140 N CB -0.373 38.292 38.487 0.297 0.000 1.124 140 N HN 0.706 nan 8.380 nan 0.000 0.559 141 K N 0.197 120.788 120.400 0.319 0.000 2.182 141 K HA 0.389 4.709 4.320 0.000 0.000 0.262 141 K C -0.882 175.977 176.600 0.433 0.000 0.957 141 K CA -0.405 56.084 56.287 0.336 0.000 0.842 141 K CB 1.691 34.303 32.500 0.188 0.000 1.099 141 K HN 0.122 nan 8.250 nan 0.000 0.438 142 W N 2.707 124.160 121.300 0.255 0.000 2.781 142 W HA 0.244 4.904 4.660 0.000 0.000 0.333 142 W C -1.146 175.478 176.519 0.176 0.000 1.047 142 W CA -0.492 56.988 57.345 0.225 0.000 1.236 142 W CB 2.180 31.842 29.460 0.338 0.000 1.394 142 W HN 0.436 nan 8.180 nan 0.000 0.466 143 T N 4.236 118.569 114.554 -0.369 0.000 2.771 143 T HA 0.414 4.764 4.350 0.000 0.000 0.291 143 T C -0.458 174.176 174.700 -0.110 0.000 0.954 143 T CA -0.186 61.786 62.100 -0.213 0.000 1.045 143 T CB 1.499 70.213 68.868 -0.258 0.000 0.917 143 T HN 0.151 nan 8.240 nan 0.000 0.484 144 V N 4.232 124.170 119.914 0.040 0.000 2.483 144 V HA 0.404 4.524 4.120 0.000 0.000 0.297 144 V C 0.092 176.210 176.094 0.040 0.000 1.027 144 V CA -1.072 61.311 62.300 0.140 0.000 0.855 144 V CB 1.896 33.935 31.823 0.360 0.000 0.995 144 V HN 0.729 nan 8.190 nan 0.000 0.424 145 K N 4.762 125.189 120.400 0.045 0.000 2.297 145 K HA 0.480 4.800 4.320 0.000 0.000 0.286 145 K C -0.404 176.241 176.600 0.074 0.000 1.053 145 K CA -0.449 55.852 56.287 0.023 0.000 0.940 145 K CB 0.614 33.120 32.500 0.009 0.000 1.019 145 K HN 0.616 nan 8.250 nan 0.000 0.475 146 I N 7.725 128.324 120.570 0.048 0.000 2.505 146 I HA 0.064 4.234 4.170 0.000 0.000 0.287 146 I C -1.943 174.231 176.117 0.096 0.000 1.104 146 I CA -2.119 59.256 61.300 0.124 0.000 1.387 146 I CB 0.665 38.710 38.000 0.075 0.000 1.404 146 I HN 0.442 nan 8.210 nan 0.000 0.528 147 P HA -0.022 nan 4.420 nan 0.000 0.261 147 P C 0.411 177.726 177.300 0.024 0.000 1.173 147 P CA 0.401 63.519 63.100 0.030 0.000 0.760 147 P CB 0.583 32.292 31.700 0.016 0.000 0.783 148 S N 1.529 117.218 115.700 -0.018 0.000 2.419 148 S HA -0.122 4.348 4.470 0.000 0.000 0.233 148 S C 1.661 176.269 174.600 0.012 0.000 1.016 148 S CA 1.649 59.848 58.200 -0.003 0.000 0.974 148 S CB -0.525 62.663 63.200 -0.020 0.000 0.786 148 S HN 0.652 nan 8.310 nan 0.000 0.492 149 S N 0.554 116.250 115.700 -0.006 0.000 2.558 149 S HA 0.187 4.657 4.470 0.000 0.000 0.217 149 S C 0.410 175.084 174.600 0.124 0.000 0.975 149 S CA -0.333 57.885 58.200 0.031 0.000 0.912 149 S CB -0.376 62.806 63.200 -0.029 0.000 0.776 149 S HN 0.280 nan 8.310 nan 0.000 0.526 150 L N 4.570 125.884 121.223 0.152 0.000 2.418 150 L HA 0.275 4.615 4.340 0.000 0.000 0.274 150 L C 0.539 177.503 176.870 0.157 0.000 1.135 150 L CA -0.427 54.532 54.840 0.199 0.000 0.870 150 L CB 0.331 42.464 42.059 0.123 0.000 1.154 150 L HN 0.362 nan 8.230 nan 0.000 0.462 151 R N 5.319 125.934 120.500 0.192 0.000 2.641 151 R HA 0.401 4.741 4.340 0.000 0.000 0.269 151 R C -2.378 174.076 176.300 0.256 0.000 1.074 151 R CA -1.452 54.760 56.100 0.186 0.000 1.133 151 R CB -0.558 29.839 30.300 0.162 0.000 1.029 151 R HN 0.433 nan 8.270 nan 0.000 0.488 152 P HA 0.126 nan 4.420 nan 0.000 0.266 152 P C -0.371 177.060 177.300 0.218 0.000 1.193 152 P CA 0.379 63.611 63.100 0.220 0.000 0.770 152 P CB 0.788 32.565 31.700 0.129 0.000 0.836 153 G N 1.094 110.016 108.800 0.203 0.000 2.316 153 G HA2 0.167 4.127 3.960 0.000 0.000 0.296 153 G HA3 0.167 4.127 3.960 0.000 0.000 0.296 153 G C -1.805 172.968 174.900 -0.212 0.000 1.399 153 G CA -0.719 44.308 45.100 -0.120 0.000 0.833 153 G HN 0.364 nan 8.290 nan 0.000 0.565 154 N N 0.219 118.681 118.700 -0.396 0.000 2.422 154 N HA 0.612 5.353 4.740 0.000 0.000 0.266 154 N C -1.323 173.940 175.510 -0.412 0.000 1.007 154 N CA 0.075 52.996 53.050 -0.216 0.000 0.941 154 N CB 1.101 39.521 38.487 -0.113 0.000 1.115 154 N HN 0.421 nan 8.380 nan 0.000 0.492 155 Y N -0.391 119.971 120.300 0.103 0.000 2.576 155 Y HA 0.535 5.085 4.550 0.000 0.000 0.346 155 Y C 0.086 176.065 175.900 0.131 0.000 1.018 155 Y CA -1.040 57.077 58.100 0.029 0.000 1.050 155 Y CB 1.513 39.937 38.460 -0.061 0.000 1.280 155 Y HN 0.052 nan 8.280 nan 0.000 0.474 156 V N 2.245 122.283 119.914 0.206 0.000 2.555 156 V HA 0.412 4.532 4.120 0.000 0.000 0.302 156 V C -1.041 175.168 176.094 0.193 0.000 1.038 156 V CA -1.036 61.447 62.300 0.305 0.000 0.887 156 V CB 1.354 33.366 31.823 0.315 0.000 0.991 156 V HN 0.511 nan 8.190 nan 0.000 0.434 157 F N 3.491 123.625 119.950 0.307 0.000 2.427 157 F HA 0.601 5.128 4.527 0.000 0.000 0.346 157 F C 0.488 176.380 175.800 0.154 0.000 1.120 157 F CA -0.458 57.719 58.000 0.295 0.000 1.033 157 F CB 1.472 40.638 39.000 0.277 0.000 1.126 157 F HN 0.309 nan 8.300 nan 0.000 0.462 158 R N 3.195 123.814 120.500 0.199 0.000 2.320 158 R HA 0.279 4.619 4.340 0.000 0.000 0.319 158 R C -1.522 174.771 176.300 -0.011 0.000 0.969 158 R CA -0.686 55.328 56.100 -0.144 0.000 0.857 158 R CB 0.346 30.179 30.300 -0.778 0.000 1.160 158 R HN 0.739 nan 8.270 nan 0.000 0.491 159 H N 2.347 121.270 119.070 -0.245 0.000 2.488 159 H HA 0.317 4.873 4.556 0.000 0.000 0.322 159 H C -1.326 173.928 175.328 -0.124 0.000 1.078 159 H CA -0.286 55.549 56.048 -0.355 0.000 1.260 159 H CB 1.169 30.256 29.762 -1.124 0.000 1.425 159 H HN 0.658 nan 8.280 nan 0.000 0.471 160 E N 5.532 125.469 120.200 -0.438 0.000 2.290 160 E HA 0.321 4.672 4.350 0.000 0.000 0.274 160 E C -1.457 174.930 176.600 -0.355 0.000 0.889 160 E CA -0.764 55.497 56.400 -0.233 0.000 0.760 160 E CB 1.288 30.958 29.700 -0.050 0.000 1.206 160 E HN 0.607 nan 8.360 nan 0.000 0.419 161 L N 4.614 125.649 121.223 -0.314 0.000 2.295 161 L HA 0.433 4.773 4.340 0.000 0.000 0.285 161 L C -0.698 176.126 176.870 -0.078 0.000 1.035 161 L CA -1.009 53.595 54.840 -0.395 0.000 0.806 161 L CB 0.964 42.529 42.059 -0.823 0.000 1.214 161 L HN 0.467 nan 8.230 nan 0.000 0.426 162 L N 3.908 125.057 121.223 -0.123 0.000 2.335 162 L HA 0.443 4.783 4.340 0.000 0.000 0.268 162 L C 0.488 177.300 176.870 -0.097 0.000 1.037 162 L CA 0.068 54.853 54.840 -0.091 0.000 0.895 162 L CB 1.198 43.157 42.059 -0.167 0.000 1.266 162 L HN 0.649 nan 8.230 nan 0.000 0.439 163 A N 2.037 124.862 122.820 0.007 0.000 2.451 163 A HA 0.607 4.927 4.320 0.000 0.000 0.266 163 A C 0.998 178.380 177.584 -0.337 0.000 1.119 163 A CA 0.342 52.333 52.037 -0.076 0.000 0.786 163 A CB 0.488 19.476 19.000 -0.020 0.000 1.061 163 A HN 0.780 nan 8.150 nan 0.000 0.503 164 A N 2.185 124.791 122.820 -0.356 0.000 2.470 164 A HA 0.318 4.638 4.320 0.000 0.000 0.251 164 A C 1.208 178.407 177.584 -0.642 0.000 1.245 164 A CA 0.572 52.314 52.037 -0.491 0.000 0.932 164 A CB -0.833 17.912 19.000 -0.426 0.000 1.037 164 A HN 1.112 nan 8.150 nan 0.000 0.522 165 H N -1.980 116.819 119.070 -0.451 0.000 2.426 165 H HA -0.025 4.532 4.556 0.000 0.000 0.298 165 H C 1.542 176.635 175.328 -0.392 0.000 1.107 165 H CA 1.613 57.374 56.048 -0.479 0.000 1.298 165 H CB -0.233 29.415 29.762 -0.189 0.000 1.377 165 H HN 0.264 nan 8.280 nan 0.000 0.519 166 G N -0.393 108.008 108.800 -0.665 0.000 3.233 166 G HA2 0.313 4.273 3.960 0.000 0.000 0.234 166 G HA3 0.313 4.273 3.960 0.000 0.000 0.234 166 G C 1.467 176.116 174.900 -0.419 0.000 1.137 166 G CA 0.111 44.951 45.100 -0.433 0.000 0.763 166 G HN 0.616 nan 8.290 nan 0.000 0.549 167 A N 1.157 123.652 122.820 -0.542 0.000 2.172 167 A HA 0.049 4.370 4.320 0.000 0.000 0.216 167 A C 2.558 179.896 177.584 -0.410 0.000 1.154 167 A CA 1.804 53.550 52.037 -0.484 0.000 0.701 167 A CB -0.342 18.283 19.000 -0.626 0.000 0.789 167 A HN 0.644 nan 8.150 nan 0.000 0.465 168 S N -0.616 114.846 115.700 -0.398 0.000 2.447 168 S HA 0.026 4.496 4.470 0.000 0.000 0.233 168 S C 0.914 175.430 174.600 -0.141 0.000 1.006 168 S CA 0.743 58.796 58.200 -0.245 0.000 0.957 168 S CB -0.319 62.770 63.200 -0.185 0.000 0.773 168 S HN 0.318 nan 8.310 nan 0.000 0.507 169 S N 1.825 117.438 115.700 -0.145 0.000 2.578 169 S HA 0.727 5.197 4.470 0.000 0.000 0.283 169 S C 0.173 174.712 174.600 -0.102 0.000 1.195 169 S CA -0.477 57.661 58.200 -0.103 0.000 1.050 169 S CB 1.311 64.452 63.200 -0.097 0.000 1.012 169 S HN 0.698 nan 8.310 nan 0.000 0.511 170 A N 2.543 125.319 122.820 -0.073 0.000 2.567 170 A HA 0.196 4.516 4.320 0.000 0.000 0.240 170 A C 1.125 178.652 177.584 -0.096 0.000 1.053 170 A CA 0.230 52.224 52.037 -0.072 0.000 0.755 170 A CB -0.684 18.285 19.000 -0.053 0.000 0.978 170 A HN 1.093 nan 8.150 nan 0.000 0.507 171 N N 0.517 119.143 118.700 -0.122 0.000 2.828 171 N HA -0.199 4.541 4.740 0.000 0.000 0.248 171 N C 1.006 176.419 175.510 -0.163 0.000 1.044 171 N CA 1.071 54.029 53.050 -0.153 0.000 0.851 171 N CB -1.173 37.244 38.487 -0.117 0.000 1.136 171 N HN 0.962 nan 8.380 nan 0.000 0.572 172 G N 0.309 109.000 108.800 -0.181 0.000 2.492 172 G HA2 0.015 3.975 3.960 0.000 0.000 0.214 172 G HA3 0.015 3.975 3.960 0.000 0.000 0.214 172 G C 0.690 175.382 174.900 -0.348 0.000 1.147 172 G CA 0.388 45.342 45.100 -0.242 0.000 0.809 172 G HN 0.310 nan 8.290 nan 0.000 0.533 173 M N 1.685 121.112 119.600 -0.289 0.000 2.248 173 M HA 0.172 4.652 4.480 0.000 0.000 0.343 173 M C -0.144 175.936 176.300 -0.366 0.000 1.243 173 M CA 0.082 55.205 55.300 -0.295 0.000 1.025 173 M CB 0.305 32.830 32.600 -0.126 0.000 1.759 173 M HN 0.165 nan 8.290 nan 0.000 0.452 174 Q N 4.440 123.962 119.800 -0.463 0.000 2.348 174 Q HA 0.414 4.754 4.340 0.000 0.000 0.265 174 Q C -1.039 174.788 176.000 -0.289 0.000 0.998 174 Q CA -0.424 55.014 55.803 -0.610 0.000 0.831 174 Q CB 1.018 29.110 28.738 -1.076 0.000 1.251 174 Q HN 0.686 nan 8.270 nan 0.000 0.456 175 N N 2.122 120.697 118.700 -0.208 0.000 2.438 175 N HA 0.258 4.998 4.740 0.000 0.000 0.282 175 N C -1.221 174.159 175.510 -0.217 0.000 1.037 175 N CA -0.217 52.762 53.050 -0.118 0.000 0.942 175 N CB 1.007 39.470 38.487 -0.040 0.000 1.136 175 N HN 0.495 nan 8.380 nan 0.000 0.481 176 Y N 1.808 122.151 120.300 0.073 0.000 2.837 176 Y HA 0.274 4.824 4.550 -0.000 0.000 0.356 176 Y C -2.067 173.953 175.900 0.201 0.000 1.035 176 Y CA -1.890 56.348 58.100 0.231 0.000 1.165 176 Y CB 0.894 39.544 38.460 0.316 0.000 1.147 176 Y HN 0.367 nan 8.280 nan 0.000 0.628 177 P HA 0.166 nan 4.420 nan 0.000 0.284 177 P C -0.778 176.598 177.300 0.126 0.000 1.253 177 P CA -0.317 62.823 63.100 0.066 0.000 0.800 177 P CB 1.591 33.228 31.700 -0.104 0.000 0.961 178 Q N 1.596 121.389 119.800 -0.013 0.000 2.285 178 Q HA 0.356 4.696 4.340 0.000 0.000 0.269 178 Q C -1.039 174.868 176.000 -0.154 0.000 1.030 178 Q CA -0.271 55.489 55.803 -0.072 0.000 0.788 178 Q CB 2.175 30.804 28.738 -0.182 0.000 1.266 178 Q HN 0.478 nan 8.270 nan 0.000 0.438 179 c N 2.104 120.578 118.600 -0.210 0.000 2.376 179 c HA 0.841 5.411 4.570 0.000 0.000 0.335 179 c C 0.336 174.378 174.090 -0.081 0.000 1.229 179 c CA -0.679 55.439 56.329 -0.352 0.000 1.867 179 c CB 0.955 42.820 42.510 -1.076 0.000 2.319 179 c HN 0.616 nan 8.230 nan 0.000 0.515 180 V N 1.545 121.514 119.914 0.091 0.000 2.709 180 V HA 0.591 4.711 4.120 0.000 0.000 0.308 180 V C -0.855 175.484 176.094 0.408 0.000 1.062 180 V CA -0.642 61.805 62.300 0.245 0.000 0.901 180 V CB 1.744 33.481 31.823 -0.143 0.000 1.003 180 V HN 0.783 nan 8.190 nan 0.000 0.425 181 N N 4.359 123.359 118.700 0.500 0.000 2.411 181 N HA 0.570 5.310 4.740 0.000 0.000 0.259 181 N C -0.744 175.001 175.510 0.391 0.000 1.103 181 N CA 0.130 53.458 53.050 0.463 0.000 0.954 181 N CB 1.015 39.729 38.487 0.378 0.000 1.085 181 N HN 0.798 nan 8.380 nan 0.000 0.485 182 I N 1.383 122.227 120.570 0.456 0.000 2.476 182 I HA 0.333 4.503 4.170 0.000 0.000 0.281 182 I C 0.080 176.472 176.117 0.459 0.000 1.040 182 I CA -0.918 60.619 61.300 0.395 0.000 1.094 182 I CB 1.583 39.721 38.000 0.231 0.000 1.219 182 I HN 0.334 nan 8.210 nan 0.000 0.450 183 A N 6.010 129.024 122.820 0.323 0.000 2.407 183 A HA 0.679 5.000 4.320 0.000 0.000 0.248 183 A C -0.214 177.566 177.584 0.328 0.000 1.082 183 A CA -0.201 52.022 52.037 0.310 0.000 0.785 183 A CB 0.696 19.808 19.000 0.186 0.000 1.020 183 A HN 0.470 nan 8.150 nan 0.000 0.489 184 V N 1.903 122.054 119.914 0.395 0.000 2.555 184 V HA 0.629 4.749 4.120 0.000 0.000 0.302 184 V C 0.612 176.843 176.094 0.228 0.000 1.038 184 V CA 0.150 62.638 62.300 0.314 0.000 0.887 184 V CB 1.678 33.705 31.823 0.341 0.000 0.991 184 V HN 1.223 nan 8.190 nan 0.000 0.434 185 T N 0.856 115.503 114.554 0.155 0.000 2.807 185 T HA 0.977 5.327 4.350 0.000 0.000 0.277 185 T C 0.267 175.024 174.700 0.096 0.000 1.006 185 T CA 0.014 62.182 62.100 0.114 0.000 1.006 185 T CB 1.842 70.762 68.868 0.086 0.000 1.274 185 T HN 1.848 nan 8.240 nan 0.000 0.569 186 G N 0.665 109.510 108.800 0.075 0.000 2.418 186 G HA2 -0.007 3.953 3.960 0.000 0.000 0.206 186 G HA3 -0.007 3.953 3.960 0.000 0.000 0.206 186 G C 0.502 175.437 174.900 0.059 0.000 1.202 186 G CA 0.593 45.729 45.100 0.060 0.000 1.061 186 G HN 1.929 nan 8.290 nan 0.000 0.563 187 S N -0.011 115.720 115.700 0.052 0.000 2.578 187 S HA 0.568 5.038 4.470 0.000 0.000 0.231 187 S C 1.175 175.806 174.600 0.051 0.000 0.994 187 S CA 1.020 59.248 58.200 0.045 0.000 0.956 187 S CB 0.575 63.794 63.200 0.033 0.000 0.870 187 S HN 2.035 nan 8.310 nan 0.000 0.494 188 G N 1.459 110.298 108.800 0.065 0.000 2.491 188 G HA2 0.393 4.353 3.960 0.000 0.000 0.242 188 G HA3 0.393 4.353 3.960 0.000 0.000 0.242 188 G C 0.662 175.613 174.900 0.085 0.000 1.266 188 G CA 0.273 45.418 45.100 0.075 0.000 0.844 188 G HN 0.458 nan 8.290 nan 0.000 0.571 189 T N -1.841 112.764 114.554 0.085 0.000 3.004 189 T HA 0.279 4.629 4.350 0.000 0.000 0.266 189 T C 0.664 175.428 174.700 0.106 0.000 0.986 189 T CA -0.127 62.024 62.100 0.084 0.000 0.902 189 T CB 0.216 69.121 68.868 0.061 0.000 1.118 189 T HN 0.342 nan 8.240 nan 0.000 0.522 190 K N 1.998 122.484 120.400 0.144 0.000 2.201 190 K HA 0.708 5.028 4.320 0.000 0.000 0.278 190 K C -0.049 176.670 176.600 0.198 0.000 1.027 190 K CA -0.499 55.902 56.287 0.190 0.000 0.909 190 K CB 1.590 34.255 32.500 0.276 0.000 1.062 190 K HN 0.370 nan 8.250 nan 0.000 0.465 191 A N 3.057 125.959 122.820 0.136 0.000 2.407 191 A HA 0.162 4.482 4.320 0.000 0.000 0.248 191 A C -0.279 177.296 177.584 -0.015 0.000 1.082 191 A CA -0.555 51.527 52.037 0.075 0.000 0.785 191 A CB 0.217 19.237 19.000 0.034 0.000 1.020 191 A HN 0.600 nan 8.150 nan 0.000 0.489 192 L N 3.686 124.842 121.223 -0.111 0.000 2.453 192 L HA 0.282 4.623 4.340 0.000 0.000 0.272 192 L C -1.279 175.395 176.870 -0.326 0.000 1.182 192 L CA -0.809 53.795 54.840 -0.393 0.000 0.858 192 L CB -0.056 41.847 42.059 -0.260 0.000 1.120 192 L HN 0.634 nan 8.230 nan 0.000 0.474 193 P HA 0.174 nan 4.420 nan 0.000 0.289 193 P C 0.054 177.228 177.300 -0.210 0.000 1.299 193 P CA -0.229 62.718 63.100 -0.255 0.000 0.766 193 P CB 0.481 32.035 31.700 -0.243 0.000 1.226 194 A N -0.509 122.230 122.820 -0.136 0.000 1.940 194 A HA 0.150 4.470 4.320 0.000 0.000 0.219 194 A C 1.361 178.870 177.584 -0.125 0.000 1.176 194 A CA 1.929 53.898 52.037 -0.113 0.000 0.631 194 A CB -1.706 17.249 19.000 -0.075 0.000 0.814 194 A HN 0.972 nan 8.150 nan 0.000 0.446 195 G N -2.358 106.371 108.800 -0.118 0.000 2.645 195 G HA2 -0.062 3.898 3.960 0.000 0.000 0.246 195 G HA3 -0.062 3.898 3.960 0.000 0.000 0.246 195 G C -0.120 174.744 174.900 -0.061 0.000 1.322 195 G CA 0.050 45.097 45.100 -0.089 0.000 0.898 195 G HN 1.142 nan 8.290 nan 0.000 0.573 196 T N 2.600 117.133 114.554 -0.034 0.000 2.928 196 T HA 0.616 4.966 4.350 0.000 0.000 0.296 196 T C -2.757 171.945 174.700 0.004 0.000 1.000 196 T CA -0.559 61.522 62.100 -0.031 0.000 0.989 196 T CB 2.483 71.325 68.868 -0.044 0.000 1.005 196 T HN 0.532 nan 8.240 nan 0.000 0.442 197 P HA 0.169 nan 4.420 nan 0.000 0.266 197 P C 0.547 177.874 177.300 0.045 0.000 1.195 197 P CA -0.125 62.993 63.100 0.030 0.000 0.768 197 P CB 0.447 32.139 31.700 -0.012 0.000 0.838 198 A N 2.996 125.904 122.820 0.147 0.000 2.024 198 A HA -0.168 4.152 4.320 0.000 0.000 0.220 198 A C 1.789 179.251 177.584 -0.203 0.000 1.164 198 A CA 2.284 54.232 52.037 -0.148 0.000 0.643 198 A CB -1.734 17.134 19.000 -0.219 0.000 0.806 198 A HN 0.620 nan 8.150 nan 0.000 0.451 199 T N -3.030 111.473 114.554 -0.084 0.000 3.163 199 T HA 0.027 4.377 4.350 0.000 0.000 0.260 199 T C 1.220 175.874 174.700 -0.077 0.000 1.156 199 T CA 1.212 63.276 62.100 -0.059 0.000 1.072 199 T CB -0.112 68.751 68.868 -0.009 0.000 0.937 199 T HN 0.615 nan 8.240 nan 0.000 0.528 200 Q N -0.440 119.283 119.800 -0.128 0.000 2.171 200 Q HA 0.428 4.769 4.340 0.000 0.000 0.218 200 Q C 1.582 177.441 176.000 -0.235 0.000 0.822 200 Q CA -0.233 55.493 55.803 -0.128 0.000 0.987 200 Q CB 0.236 28.924 28.738 -0.083 0.000 1.144 200 Q HN 0.452 nan 8.270 nan 0.000 0.494 201 L N -0.344 120.613 121.223 -0.443 0.000 2.056 201 L HA -0.058 4.283 4.340 0.000 0.000 0.207 201 L C -0.056 176.346 176.870 -0.780 0.000 1.078 201 L CA 1.206 55.566 54.840 -0.799 0.000 0.749 201 L CB 0.058 41.252 42.059 -1.441 0.000 0.901 201 L HN 0.151 nan 8.230 nan 0.000 0.433 202 Y N -1.386 118.739 120.300 -0.292 0.000 2.524 202 Y HA 0.495 5.045 4.550 0.000 0.000 0.347 202 Y C -0.393 175.457 175.900 -0.083 0.000 1.005 202 Y CA -1.582 56.325 58.100 -0.322 0.000 1.025 202 Y CB 1.276 39.229 38.460 -0.845 0.000 1.275 202 Y HN -0.209 nan 8.280 nan 0.000 0.460 203 K N 2.424 122.971 120.400 0.246 0.000 2.259 203 K HA 0.400 4.720 4.320 0.000 0.000 0.249 203 K C -2.302 174.494 176.600 0.326 0.000 0.942 203 K CA -2.015 54.440 56.287 0.280 0.000 0.816 203 K CB 2.033 34.615 32.500 0.137 0.000 1.155 203 K HN 0.217 nan 8.250 nan 0.000 0.428 204 P HA -0.141 nan 4.420 nan 0.000 0.223 204 P C 0.688 178.034 177.300 0.077 0.000 1.144 204 P CA 1.201 64.354 63.100 0.089 0.000 0.783 204 P CB 0.164 31.845 31.700 -0.032 0.000 0.771 205 T N -6.241 108.363 114.554 0.084 0.000 3.054 205 T HA 0.134 4.485 4.350 0.000 0.000 0.255 205 T C 0.431 175.173 174.700 0.071 0.000 1.035 205 T CA -0.420 61.718 62.100 0.063 0.000 0.941 205 T CB -0.505 68.389 68.868 0.043 0.000 1.026 205 T HN -0.130 nan 8.240 nan 0.000 0.533 206 D N 3.839 124.293 120.400 0.090 0.000 2.449 206 D HA 0.106 4.746 4.640 0.000 0.000 0.236 206 D C -1.101 175.230 176.300 0.050 0.000 1.149 206 D CA -1.786 52.253 54.000 0.066 0.000 0.878 206 D CB 1.282 42.130 40.800 0.080 0.000 1.198 206 D HN 0.119 nan 8.370 nan 0.000 0.446 207 P HA -0.096 nan 4.420 nan 0.000 0.219 207 P C 0.986 178.251 177.300 -0.059 0.000 1.146 207 P CA 1.013 64.110 63.100 -0.006 0.000 0.808 207 P CB 0.319 31.990 31.700 -0.048 0.000 0.779 208 G N -1.321 107.375 108.800 -0.174 0.000 3.126 208 G HA2 0.080 4.040 3.960 0.000 0.000 0.224 208 G HA3 0.080 4.040 3.960 0.000 0.000 0.224 208 G C 1.279 176.222 174.900 0.072 0.000 1.142 208 G CA -0.058 44.843 45.100 -0.333 0.000 0.759 208 G HN 0.112 nan 8.290 nan 0.000 0.550 209 I N -0.196 120.460 120.570 0.143 0.000 2.810 209 I HA 0.265 4.435 4.170 0.000 0.000 0.262 209 I C 0.225 176.483 176.117 0.235 0.000 1.131 209 I CA 0.381 61.786 61.300 0.175 0.000 1.453 209 I CB -0.077 38.004 38.000 0.135 0.000 1.161 209 I HN 0.061 nan 8.210 nan 0.000 0.444 210 L N 3.054 124.415 121.223 0.230 0.000 2.324 210 L HA 0.459 4.799 4.340 0.000 0.000 0.274 210 L C -0.852 176.181 176.870 0.271 0.000 1.012 210 L CA -0.370 54.562 54.840 0.153 0.000 0.859 210 L CB 0.479 42.583 42.059 0.075 0.000 1.224 210 L HN 0.123 nan 8.230 nan 0.000 0.429 211 F N 2.118 122.067 119.950 -0.003 0.000 2.741 211 F HA 0.493 5.020 4.527 0.000 0.000 0.311 211 F C -1.348 174.438 175.800 -0.023 0.000 1.149 211 F CA -1.177 56.841 58.000 0.031 0.000 0.930 211 F CB 1.037 40.118 39.000 0.134 0.000 1.312 211 F HN 0.275 nan 8.300 nan 0.000 0.450 212 N N 3.085 121.736 118.700 -0.081 0.000 2.420 212 N HA 0.434 5.174 4.740 0.000 0.000 0.249 212 N C -1.965 173.387 175.510 -0.263 0.000 1.033 212 N CA -2.688 50.226 53.050 -0.228 0.000 0.944 212 N CB 1.370 39.847 38.487 -0.017 0.000 1.113 212 N HN 0.502 nan 8.380 nan 0.000 0.502 213 P HA 0.033 nan 4.420 nan 0.000 0.249 213 P C -0.371 176.719 177.300 -0.350 0.000 1.229 213 P CA 0.580 63.381 63.100 -0.497 0.000 0.788 213 P CB 0.070 31.146 31.700 -1.040 0.000 1.072 214 Y N -0.264 120.007 120.300 -0.048 0.000 2.801 214 Y HA 0.446 4.996 4.550 0.000 0.000 0.318 214 Y C 0.881 176.812 175.900 0.052 0.000 1.073 214 Y CA -0.403 57.693 58.100 -0.008 0.000 1.360 214 Y CB -0.037 38.372 38.460 -0.086 0.000 1.220 214 Y HN -0.148 nan 8.280 nan 0.000 0.536 215 T N -0.959 113.710 114.554 0.192 0.000 2.868 215 T HA 0.333 4.683 4.350 0.000 0.000 0.306 215 T C -0.336 174.460 174.700 0.160 0.000 1.224 215 T CA -0.553 61.641 62.100 0.157 0.000 1.012 215 T CB 1.087 70.029 68.868 0.124 0.000 1.221 215 T HN -0.020 nan 8.240 nan 0.000 0.499 216 T N 3.367 117.995 114.554 0.123 0.000 2.871 216 T HA 0.320 4.670 4.350 0.000 0.000 0.296 216 T C 0.065 174.830 174.700 0.109 0.000 0.998 216 T CA 0.374 62.538 62.100 0.105 0.000 1.162 216 T CB -0.498 68.413 68.868 0.071 0.000 0.947 216 T HN 0.372 nan 8.240 nan 0.000 0.536 217 I N 3.531 124.172 120.570 0.118 0.000 2.378 217 I HA 0.234 4.404 4.170 0.000 0.000 0.291 217 I C 1.470 177.634 176.117 0.078 0.000 0.992 217 I CA -0.529 60.850 61.300 0.132 0.000 1.154 217 I CB 1.908 40.023 38.000 0.191 0.000 1.315 217 I HN 0.767 nan 8.210 nan 0.000 0.448 218 T N -0.187 114.335 114.554 -0.054 0.000 2.990 218 T HA 0.151 4.501 4.350 0.000 0.000 0.250 218 T C 0.561 174.830 174.700 -0.719 0.000 1.041 218 T CA -0.212 61.696 62.100 -0.320 0.000 1.010 218 T CB 0.356 69.103 68.868 -0.202 0.000 1.003 218 T HN 0.413 nan 8.240 nan 0.000 0.499 219 S N 0.109 115.626 115.700 -0.305 0.000 2.614 219 S HA 0.603 5.073 4.470 0.000 0.000 0.275 219 S C -2.256 172.454 174.600 0.184 0.000 1.161 219 S CA -0.773 57.323 58.200 -0.173 0.000 0.969 219 S CB 1.399 64.525 63.200 -0.124 0.000 1.059 219 S HN 0.407 nan 8.310 nan 0.000 0.482 220 Y N 2.780 123.193 120.300 0.188 0.000 2.421 220 Y HA 0.537 5.087 4.550 0.000 0.000 0.339 220 Y C -0.566 175.356 175.900 0.036 0.000 0.996 220 Y CA -0.413 57.726 58.100 0.065 0.000 1.046 220 Y CB 2.010 40.492 38.460 0.036 0.000 1.226 220 Y HN 0.533 nan 8.280 nan 0.000 0.445 221 T N 7.746 121.908 114.554 -0.653 0.000 2.762 221 T HA 0.417 4.767 4.350 0.000 0.000 0.303 221 T C 0.179 174.407 174.700 -0.786 0.000 0.977 221 T CA -0.330 61.474 62.100 -0.494 0.000 0.961 221 T CB -0.376 68.314 68.868 -0.297 0.000 0.944 221 T HN 0.479 nan 8.240 nan 0.000 0.481 222 I N 5.850 126.161 120.570 -0.431 0.000 2.668 222 I HA 0.103 4.273 4.170 0.000 0.000 0.285 222 I C -1.743 174.305 176.117 -0.115 0.000 1.168 222 I CA -1.703 59.482 61.300 -0.192 0.000 1.424 222 I CB 0.158 38.189 38.000 0.052 0.000 1.377 222 I HN 0.311 nan 8.210 nan 0.000 0.560 223 P HA 0.249 nan 4.420 nan 0.000 0.271 223 P C 0.154 177.612 177.300 0.262 0.000 1.233 223 P CA 0.224 63.372 63.100 0.080 0.000 0.789 223 P CB 0.565 32.272 31.700 0.012 0.000 0.951 224 G N 0.365 109.342 108.800 0.294 0.000 2.712 224 G HA2 -0.036 3.924 3.960 0.000 0.000 0.683 224 G HA3 -0.036 3.924 3.960 0.000 0.000 0.683 224 G C -2.913 172.047 174.900 0.099 0.000 1.320 224 G CA -0.794 44.409 45.100 0.172 0.000 0.847 224 G HN 0.548 nan 8.290 nan 0.000 0.553 225 P HA 0.532 nan 4.420 nan 0.000 0.275 225 P C 0.407 177.766 177.300 0.098 0.000 1.266 225 P CA 0.433 63.580 63.100 0.078 0.000 0.793 225 P CB 0.329 32.072 31.700 0.073 0.000 1.074 226 A N 0.768 123.638 122.820 0.082 0.000 2.498 226 A HA 0.160 4.480 4.320 0.000 0.000 0.239 226 A C 0.267 177.921 177.584 0.115 0.000 1.068 226 A CA -0.307 51.781 52.037 0.085 0.000 0.766 226 A CB -0.664 18.383 19.000 0.078 0.000 1.003 226 A HN 0.589 nan 8.150 nan 0.000 0.497 227 L N 2.652 123.933 121.223 0.097 0.000 2.540 227 L HA 0.212 4.552 4.340 0.000 0.000 0.276 227 L C 0.037 177.023 176.870 0.192 0.000 1.212 227 L CA 0.457 55.366 54.840 0.115 0.000 0.893 227 L CB 0.031 42.131 42.059 0.069 0.000 1.138 227 L HN 0.782 nan 8.230 nan 0.000 0.491 228 W N 0.000 121.313 121.300 0.021 0.000 2.388 228 W HA 0.000 4.660 4.660 0.000 0.000 0.303 228 W CA 0.000 57.359 57.345 0.024 0.000 1.226 228 W CB 0.000 29.478 29.460 0.029 0.000 1.126 228 W HN 0.000 nan 8.180 nan 0.000 0.535