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 2f3r_1_A DATA FIRST_RESID 2 DATA SEQUENCE AQGTLYIVSA PSGAGKSSLI QALLKTQPLY DTQVSVSHTT RQPRPGEVHG DATA SEQUENCE EHYFFVNHDE FKEMISRDAF LEHAEVFGNY YGTSREAIEQ VLATGVDVFL DATA SEQUENCE DIDWQGAQQI RQKMPHARSI FILPPSKIEL DRRLRGXXXX SEEVIAKRMA DATA SEQUENCE QAVAEMSHYA EYDYLIVNDD FDTALTDLKT IIRAERLRMS RQKQRHDALI DATA SEQUENCE SKLLA 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 0.016 0.000 1.274 2 A CA 0.000 52.042 52.037 0.009 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 Q N -0.189 119.620 119.800 0.015 0.000 2.340 3 Q HA 0.570 4.902 4.340 -0.013 0.000 0.268 3 Q C 0.054 176.071 176.000 0.027 0.000 1.031 3 Q CA 0.380 56.195 55.803 0.020 0.000 0.804 3 Q CB 1.755 30.499 28.738 0.010 0.000 1.286 3 Q HN 1.494 nan 8.270 nan 0.000 0.448 4 G N 1.605 110.430 108.800 0.042 0.000 2.599 4 G HA2 0.390 4.342 3.960 -0.013 0.000 0.264 4 G HA3 0.390 4.342 3.960 -0.013 0.000 0.264 4 G C -0.644 174.278 174.900 0.036 0.000 1.200 4 G CA -0.363 44.773 45.100 0.061 0.000 0.896 4 G HN 0.605 nan 8.290 nan 0.000 0.536 5 T N 0.398 114.976 114.554 0.041 0.000 2.882 5 T HA 0.330 4.672 4.350 -0.013 0.000 0.287 5 T C -0.220 174.399 174.700 -0.134 0.000 0.992 5 T CA -0.239 61.812 62.100 -0.081 0.000 1.076 5 T CB 1.521 70.286 68.868 -0.173 0.000 0.961 5 T HN 0.311 nan 8.240 nan 0.000 0.490 6 L N 4.110 125.200 121.223 -0.221 0.000 2.264 6 L HA 0.462 4.794 4.340 -0.013 0.000 0.289 6 L C -1.445 175.189 176.870 -0.393 0.000 1.044 6 L CA -0.507 54.223 54.840 -0.183 0.000 0.807 6 L CB -0.136 41.867 42.059 -0.093 0.000 1.192 6 L HN 0.560 nan 8.230 nan 0.000 0.425 7 Y N 5.210 125.337 120.300 -0.289 0.000 2.360 7 Y HA 0.579 5.124 4.550 -0.008 0.000 0.337 7 Y C -0.017 175.727 175.900 -0.261 0.000 1.039 7 Y CA -0.428 57.421 58.100 -0.419 0.000 1.109 7 Y CB 1.572 39.361 38.460 -1.117 0.000 1.201 7 Y HN 0.415 nan 8.280 nan 0.000 0.458 8 I N 3.759 124.352 120.570 0.039 0.000 2.378 8 I HA 0.462 4.624 4.170 -0.013 0.000 0.291 8 I C -1.138 175.119 176.117 0.233 0.000 0.992 8 I CA -0.907 60.463 61.300 0.117 0.000 1.154 8 I CB 1.453 39.513 38.000 0.099 0.000 1.315 8 I HN 0.214 nan 8.210 nan 0.000 0.448 9 V N 4.940 124.991 119.914 0.227 0.000 2.483 9 V HA 0.518 4.630 4.120 -0.013 0.000 0.297 9 V C -0.289 175.900 176.094 0.158 0.000 1.027 9 V CA -0.344 62.085 62.300 0.215 0.000 0.855 9 V CB 1.690 33.636 31.823 0.204 0.000 0.995 9 V HN 0.784 nan 8.190 nan 0.000 0.424 10 S N 2.498 118.233 115.700 0.058 0.000 2.599 10 S HA 1.002 5.464 4.470 -0.013 0.000 0.287 10 S C -0.396 173.787 174.600 -0.696 0.000 1.105 10 S CA -0.344 57.798 58.200 -0.097 0.000 0.899 10 S CB 2.219 65.579 63.200 0.266 0.000 1.100 10 S HN 1.378 nan 8.310 nan 0.000 0.482 11 A N 2.072 124.567 122.820 -0.541 0.000 2.569 11 A HA 0.750 5.062 4.320 -0.013 0.000 0.292 11 A C -3.310 174.132 177.584 -0.237 0.000 1.032 11 A CA -1.173 50.455 52.037 -0.682 0.000 0.669 11 A CB 0.562 19.265 19.000 -0.494 0.000 1.290 11 A HN 0.511 nan 8.150 nan 0.000 0.422 12 P HA 0.296 nan 4.420 nan 0.000 0.274 12 P C 0.251 177.505 177.300 -0.076 0.000 1.231 12 P CA 0.094 63.177 63.100 -0.028 0.000 0.790 12 P CB 1.299 33.011 31.700 0.020 0.000 0.951 13 S N 0.984 116.633 115.700 -0.086 0.000 2.558 13 S HA 0.315 4.777 4.470 -0.013 0.000 0.288 13 S C 1.345 175.896 174.600 -0.081 0.000 1.318 13 S CA 1.137 59.273 58.200 -0.107 0.000 1.056 13 S CB -1.304 61.789 63.200 -0.177 0.000 0.853 13 S HN 0.929 nan 8.310 nan 0.000 0.505 14 G N 2.631 111.392 108.800 -0.065 0.000 2.131 14 G HA2 -0.128 3.824 3.960 -0.013 0.000 0.223 14 G HA3 -0.128 3.824 3.960 -0.013 0.000 0.223 14 G C 0.558 175.437 174.900 -0.036 0.000 0.990 14 G CA 0.185 45.258 45.100 -0.045 0.000 0.671 14 G HN 1.392 nan 8.290 nan 0.000 0.521 15 A N -0.674 122.118 122.820 -0.047 0.000 2.220 15 A HA 0.631 4.943 4.320 -0.013 0.000 0.211 15 A C 2.457 180.032 177.584 -0.015 0.000 1.176 15 A CA 1.859 53.868 52.037 -0.047 0.000 0.834 15 A CB -0.105 18.834 19.000 -0.102 0.000 0.868 15 A HN 2.379 nan 8.150 nan 0.000 0.488 16 G N 0.124 108.925 108.800 0.002 0.000 2.176 16 G HA2 -0.313 3.639 3.960 -0.013 0.000 0.232 16 G HA3 -0.313 3.639 3.960 -0.013 0.000 0.232 16 G C 1.025 175.958 174.900 0.055 0.000 0.986 16 G CA 0.953 46.093 45.100 0.066 0.000 0.643 16 G HN 0.601 nan 8.290 nan 0.000 0.522 17 K N 0.874 121.265 120.400 -0.014 0.000 2.107 17 K HA -0.165 4.147 4.320 -0.013 0.000 0.211 17 K C 2.486 179.086 176.600 0.001 0.000 1.049 17 K CA 2.397 58.665 56.287 -0.032 0.000 0.927 17 K CB -0.379 32.076 32.500 -0.074 0.000 0.714 17 K HN 0.379 nan 8.250 nan 0.000 0.452 18 S N 0.448 116.160 115.700 0.018 0.000 2.344 18 S HA -0.142 4.320 4.470 -0.013 0.000 0.217 18 S C 2.005 176.634 174.600 0.048 0.000 1.033 18 S CA 1.658 59.877 58.200 0.032 0.000 1.017 18 S CB -0.362 62.865 63.200 0.046 0.000 0.941 18 S HN 0.647 nan 8.310 nan 0.000 0.430 19 S N 2.078 117.831 115.700 0.088 0.000 2.402 19 S HA -0.063 4.399 4.470 -0.013 0.000 0.233 19 S C 1.803 176.545 174.600 0.237 0.000 1.030 19 S CA 0.973 59.263 58.200 0.149 0.000 1.003 19 S CB -0.748 62.531 63.200 0.130 0.000 0.813 19 S HN 0.349 nan 8.310 nan 0.000 0.477 20 L N 0.732 122.048 121.223 0.154 0.000 2.005 20 L HA 0.006 4.338 4.340 -0.013 0.000 0.207 20 L C 2.625 179.438 176.870 -0.095 0.000 1.072 20 L CA 1.375 56.186 54.840 -0.048 0.000 0.744 20 L CB -0.521 41.451 42.059 -0.145 0.000 0.895 20 L HN 0.288 nan 8.230 nan 0.000 0.433 21 I N -0.765 119.752 120.570 -0.088 0.000 2.286 21 I HA -0.275 3.887 4.170 -0.013 0.000 0.248 21 I C 2.636 178.660 176.117 -0.154 0.000 1.115 21 I CA 0.920 62.122 61.300 -0.164 0.000 1.392 21 I CB -0.251 37.683 38.000 -0.110 0.000 1.065 21 I HN 0.377 nan 8.210 nan 0.000 0.418 22 Q N 0.478 120.237 119.800 -0.069 0.000 2.123 22 Q HA -0.068 4.264 4.340 -0.013 0.000 0.199 22 Q C 2.435 178.402 176.000 -0.054 0.000 0.966 22 Q CA 1.673 57.440 55.803 -0.060 0.000 0.845 22 Q CB -0.436 28.296 28.738 -0.010 0.000 0.907 22 Q HN 0.541 nan 8.270 nan 0.000 0.439 23 A N 0.706 123.522 122.820 -0.007 0.000 1.930 23 A HA -0.138 4.174 4.320 -0.013 0.000 0.217 23 A C 2.110 179.645 177.584 -0.082 0.000 1.175 23 A CA 1.163 53.204 52.037 0.006 0.000 0.627 23 A CB -0.567 18.505 19.000 0.120 0.000 0.815 23 A HN 0.334 nan 8.150 nan 0.000 0.443 24 L N 0.050 121.181 121.223 -0.153 0.000 1.994 24 L HA -0.127 4.205 4.340 -0.013 0.000 0.208 24 L C 2.242 178.978 176.870 -0.223 0.000 1.071 24 L CA 1.863 56.566 54.840 -0.229 0.000 0.745 24 L CB -0.598 41.243 42.059 -0.363 0.000 0.892 24 L HN 0.396 nan 8.230 nan 0.000 0.431 25 L N -0.524 120.561 121.223 -0.230 0.000 2.127 25 L HA -0.241 4.091 4.340 -0.013 0.000 0.211 25 L C 2.451 179.231 176.870 -0.150 0.000 1.089 25 L CA 1.351 56.069 54.840 -0.203 0.000 0.757 25 L CB -0.731 41.214 42.059 -0.190 0.000 0.899 25 L HN 0.318 nan 8.230 nan 0.000 0.434 26 K N -0.402 119.927 120.400 -0.118 0.000 2.442 26 K HA -0.098 4.214 4.320 -0.013 0.000 0.198 26 K C 1.696 178.244 176.600 -0.087 0.000 1.042 26 K CA 1.577 57.812 56.287 -0.088 0.000 0.958 26 K CB -0.103 32.362 32.500 -0.059 0.000 0.766 26 K HN 0.474 nan 8.250 nan 0.000 0.474 27 T N -3.206 111.285 114.554 -0.105 0.000 3.044 27 T HA 0.144 4.486 4.350 -0.013 0.000 0.260 27 T C 0.295 174.925 174.700 -0.116 0.000 1.019 27 T CA -0.404 61.639 62.100 -0.095 0.000 0.921 27 T CB 0.401 69.217 68.868 -0.087 0.000 1.053 27 T HN -0.142 nan 8.240 nan 0.000 0.533 28 Q N 1.877 121.588 119.800 -0.148 0.000 2.353 28 Q HA 0.589 4.921 4.340 -0.013 0.000 0.268 28 Q C -2.911 172.950 176.000 -0.232 0.000 1.045 28 Q CA -2.021 53.674 55.803 -0.180 0.000 0.811 28 Q CB 2.352 30.982 28.738 -0.180 0.000 1.305 28 Q HN 0.160 nan 8.270 nan 0.000 0.447 29 P HA 0.104 nan 4.420 nan 0.000 0.274 29 P C 0.171 177.190 177.300 -0.469 0.000 1.231 29 P CA -0.199 62.584 63.100 -0.528 0.000 0.790 29 P CB 0.714 31.736 31.700 -1.129 0.000 0.951 30 L N 1.067 122.109 121.223 -0.301 0.000 2.261 30 L HA -0.212 4.120 4.340 -0.013 0.000 0.216 30 L C 1.930 178.751 176.870 -0.082 0.000 1.114 30 L CA 1.544 56.298 54.840 -0.143 0.000 0.777 30 L CB -0.811 41.218 42.059 -0.050 0.000 0.910 30 L HN 0.560 nan 8.230 nan 0.000 0.440 31 Y N -2.582 117.720 120.300 0.004 0.000 2.583 31 Y HA 0.037 4.584 4.550 -0.006 0.000 0.293 31 Y C 1.594 177.504 175.900 0.018 0.000 1.157 31 Y CA 0.039 58.146 58.100 0.011 0.000 1.315 31 Y CB -0.618 37.846 38.460 0.007 0.000 1.021 31 Y HN 0.081 nan 8.280 nan 0.000 0.536 32 D N -0.159 120.198 120.400 -0.073 0.000 2.725 32 D HA 0.139 4.771 4.640 -0.013 0.000 0.269 32 D C 0.048 176.361 176.300 0.022 0.000 1.018 32 D CA 1.177 55.189 54.000 0.020 0.000 0.956 32 D CB 0.264 41.038 40.800 -0.044 0.000 1.141 32 D HN 0.196 nan 8.370 nan 0.000 0.478 33 T N 0.519 115.046 114.554 -0.045 0.000 2.876 33 T HA 0.660 5.002 4.350 -0.013 0.000 0.289 33 T C -0.546 174.135 174.700 -0.031 0.000 1.014 33 T CA -0.671 61.426 62.100 -0.004 0.000 0.986 33 T CB 2.960 71.785 68.868 -0.071 0.000 1.021 33 T HN -0.179 nan 8.240 nan 0.000 0.458 34 Q N 0.481 120.304 119.800 0.038 0.000 2.462 34 Q HA 0.697 5.029 4.340 -0.013 0.000 0.285 34 Q C -1.638 174.400 176.000 0.064 0.000 1.035 34 Q CA -0.866 54.943 55.803 0.010 0.000 0.799 34 Q CB 3.216 31.971 28.738 0.028 0.000 1.452 34 Q HN 0.494 nan 8.270 nan 0.000 0.404 35 V N 0.659 120.573 119.914 0.000 0.000 2.547 35 V HA 0.557 4.669 4.120 -0.013 0.000 0.299 35 V C -0.490 175.608 176.094 0.006 0.000 1.040 35 V CA -0.138 62.181 62.300 0.031 0.000 0.913 35 V CB 1.935 33.720 31.823 -0.063 0.000 0.992 35 V HN 0.803 nan 8.190 nan 0.000 0.449 36 S N 4.121 119.846 115.700 0.043 0.000 2.580 36 S HA 0.436 4.898 4.470 -0.013 0.000 0.274 36 S C -0.439 174.132 174.600 -0.049 0.000 1.329 36 S CA -0.491 57.729 58.200 0.033 0.000 1.036 36 S CB 1.032 64.284 63.200 0.086 0.000 0.919 36 S HN 0.743 nan 8.310 nan 0.000 0.515 37 V N 5.043 124.935 119.914 -0.037 0.000 2.353 37 V HA 0.309 4.421 4.120 -0.013 0.000 0.264 37 V C 0.337 176.460 176.094 0.047 0.000 1.049 37 V CA -0.455 61.741 62.300 -0.173 0.000 0.896 37 V CB 0.527 32.130 31.823 -0.367 0.000 1.025 37 V HN 0.883 nan 8.190 nan 0.000 0.475 38 S N 3.344 119.053 115.700 0.015 0.000 2.652 38 S HA 0.539 5.000 4.470 -0.013 0.000 0.270 38 S C -0.412 174.451 174.600 0.438 0.000 1.243 38 S CA -0.516 57.878 58.200 0.323 0.000 0.999 38 S CB 0.747 64.164 63.200 0.362 0.000 0.973 38 S HN 0.785 nan 8.310 nan 0.000 0.544 39 H N 0.350 119.695 119.070 0.459 0.000 2.473 39 H HA 0.661 5.210 4.556 -0.012 0.000 0.327 39 H C 0.275 175.797 175.328 0.323 0.000 1.105 39 H CA 0.163 56.481 56.048 0.450 0.000 1.280 39 H CB 1.520 31.626 29.762 0.573 0.000 1.450 39 H HN 0.494 nan 8.280 nan 0.000 0.492 40 T N 0.101 114.730 114.554 0.125 0.000 2.868 40 T HA 0.247 4.589 4.350 -0.013 0.000 0.306 40 T C 0.756 175.326 174.700 -0.218 0.000 1.224 40 T CA -0.203 61.705 62.100 -0.321 0.000 1.012 40 T CB 0.911 69.309 68.868 -0.783 0.000 1.221 40 T HN 0.743 nan 8.240 nan 0.000 0.499 41 T N 0.020 114.336 114.554 -0.398 0.000 3.044 41 T HA 0.208 4.550 4.350 -0.013 0.000 0.250 41 T C 0.915 175.553 174.700 -0.104 0.000 1.081 41 T CA -0.243 61.748 62.100 -0.181 0.000 1.040 41 T CB -0.189 68.541 68.868 -0.230 0.000 0.962 41 T HN 0.752 nan 8.240 nan 0.000 0.506 42 R N 1.428 121.802 120.500 -0.210 0.000 2.641 42 R HA 0.273 4.605 4.340 -0.013 0.000 0.269 42 R C -0.297 176.043 176.300 0.067 0.000 1.074 42 R CA -0.640 55.413 56.100 -0.079 0.000 1.133 42 R CB 0.273 30.517 30.300 -0.093 0.000 1.029 42 R HN 0.007 nan 8.270 nan 0.000 0.488 43 Q N 1.686 121.502 119.800 0.027 0.000 2.364 43 Q HA 0.181 4.513 4.340 -0.013 0.000 0.267 43 Q C -2.019 173.914 176.000 -0.111 0.000 0.999 43 Q CA -1.642 54.140 55.803 -0.036 0.000 0.886 43 Q CB 0.629 29.339 28.738 -0.047 0.000 1.243 43 Q HN 0.560 nan 8.270 nan 0.000 0.415 44 P HA 0.119 nan 4.420 nan 0.000 0.272 44 P C -0.553 176.597 177.300 -0.251 0.000 1.223 44 P CA 0.062 62.729 63.100 -0.722 0.000 0.784 44 P CB 0.658 31.660 31.700 -1.164 0.000 0.923 45 R N 2.923 123.347 120.500 -0.127 0.000 2.486 45 R HA 0.389 4.721 4.340 -0.013 0.000 0.286 45 R C -2.223 174.025 176.300 -0.085 0.000 0.999 45 R CA -2.046 54.016 56.100 -0.064 0.000 0.993 45 R CB -0.188 30.111 30.300 -0.001 0.000 1.084 45 R HN 0.344 nan 8.270 nan 0.000 0.487 46 P HA -0.109 nan 4.420 nan 0.000 0.255 46 P C 0.112 177.383 177.300 -0.048 0.000 1.151 46 P CA 1.360 64.430 63.100 -0.050 0.000 0.767 46 P CB 0.208 31.890 31.700 -0.029 0.000 0.736 47 G N 2.279 111.049 108.800 -0.050 0.000 2.341 47 G HA2 -0.236 3.715 3.960 -0.013 0.000 0.278 47 G HA3 -0.236 3.715 3.960 -0.013 0.000 0.278 47 G C -0.235 174.619 174.900 -0.077 0.000 1.111 47 G CA -0.315 44.765 45.100 -0.034 0.000 0.982 47 G HN 0.623 nan 8.290 nan 0.000 0.502 48 E N -0.257 119.867 120.200 -0.126 0.000 2.409 48 E HA 0.410 4.752 4.350 -0.013 0.000 0.259 48 E C -0.206 176.361 176.600 -0.056 0.000 0.932 48 E CA -0.724 55.497 56.400 -0.298 0.000 0.809 48 E CB 1.791 31.299 29.700 -0.320 0.000 1.341 48 E HN 0.396 nan 8.360 nan 0.000 0.405 49 V N 4.982 124.978 119.914 0.136 0.000 2.614 49 V HA 0.106 4.218 4.120 -0.013 0.000 0.291 49 V C 0.341 176.661 176.094 0.377 0.000 1.049 49 V CA -0.218 62.217 62.300 0.225 0.000 1.038 49 V CB 0.978 32.918 31.823 0.196 0.000 0.980 49 V HN 0.744 nan 8.190 nan 0.000 0.481 50 H N 4.713 123.950 119.070 0.278 0.000 2.895 50 H HA 0.116 4.664 4.556 -0.014 0.000 0.371 50 H C 1.353 176.782 175.328 0.168 0.000 1.219 50 H CA 1.413 57.691 56.048 0.382 0.000 1.431 50 H CB 1.025 30.983 29.762 0.325 0.000 1.414 50 H HN 1.110 nan 8.280 nan 0.000 0.617 51 G N 2.929 111.511 108.800 -0.364 0.000 2.382 51 G HA2 -0.410 3.542 3.960 -0.013 0.000 0.259 51 G HA3 -0.410 3.542 3.960 -0.013 0.000 0.259 51 G C 1.154 175.774 174.900 -0.466 0.000 1.009 51 G CA 1.175 45.991 45.100 -0.473 0.000 0.625 51 G HN 0.708 nan 8.290 nan 0.000 0.541 52 E N -0.519 119.567 120.200 -0.190 0.000 2.048 52 E HA 0.088 4.430 4.350 -0.013 0.000 0.193 52 E C 2.114 178.550 176.600 -0.274 0.000 0.956 52 E CA 0.650 56.949 56.400 -0.169 0.000 0.846 52 E CB 0.169 29.858 29.700 -0.018 0.000 0.827 52 E HN 0.624 nan 8.360 nan 0.000 0.466 53 H N -1.449 117.514 119.070 -0.178 0.000 2.276 53 H HA 0.066 4.613 4.556 -0.016 0.000 0.301 53 H C 0.062 175.045 175.328 -0.575 0.000 1.073 53 H CA 1.540 57.433 56.048 -0.258 0.000 1.311 53 H CB -0.033 29.738 29.762 0.015 0.000 1.379 53 H HN 0.122 nan 8.280 nan 0.000 0.494 54 Y N -2.161 117.925 120.300 -0.357 0.000 2.669 54 Y HA 0.361 4.904 4.550 -0.012 0.000 0.335 54 Y C -1.136 174.117 175.900 -1.078 0.000 1.116 54 Y CA -1.348 56.289 58.100 -0.770 0.000 1.081 54 Y CB 1.423 39.191 38.460 -1.152 0.000 1.297 54 Y HN -0.117 nan 8.280 nan 0.000 0.484 55 F N 2.129 121.701 119.950 -0.630 0.000 2.311 55 F HA 0.388 4.911 4.527 -0.008 0.000 0.371 55 F C -1.119 174.394 175.800 -0.478 0.000 1.083 55 F CA -0.689 56.846 58.000 -0.775 0.000 1.113 55 F CB 0.282 38.661 39.000 -1.035 0.000 1.349 55 F HN 0.191 nan 8.300 nan 0.000 0.470 56 F N 3.972 123.946 119.950 0.040 0.000 2.438 56 F HA 0.399 4.915 4.527 -0.017 0.000 0.360 56 F C 0.393 176.354 175.800 0.268 0.000 1.118 56 F CA -0.813 57.294 58.000 0.179 0.000 1.164 56 F CB 0.247 39.356 39.000 0.181 0.000 1.131 56 F HN 0.117 nan 8.300 nan 0.000 0.527 57 V N 0.664 120.797 119.914 0.365 0.000 3.046 57 V HA 0.593 4.705 4.120 -0.013 0.000 0.316 57 V C -0.286 175.941 176.094 0.222 0.000 1.104 57 V CA -1.176 61.311 62.300 0.311 0.000 1.006 57 V CB 1.881 33.916 31.823 0.353 0.000 1.058 57 V HN 0.568 nan 8.190 nan 0.000 0.440 58 N N 0.715 119.521 118.700 0.178 0.000 2.483 58 N HA 0.195 4.927 4.740 -0.013 0.000 0.269 58 N C 1.062 176.656 175.510 0.139 0.000 1.209 58 N CA -0.248 52.886 53.050 0.139 0.000 0.969 58 N CB 0.512 39.067 38.487 0.113 0.000 1.173 58 N HN 0.993 nan 8.380 nan 0.000 0.475 59 H N 1.281 120.365 119.070 0.022 0.000 2.362 59 H HA -0.184 4.365 4.556 -0.013 0.000 0.294 59 H C 0.359 175.674 175.328 -0.022 0.000 1.113 59 H CA 1.898 57.922 56.048 -0.041 0.000 1.253 59 H CB 0.404 30.132 29.762 -0.057 0.000 1.363 59 H HN 0.558 nan 8.280 nan 0.000 0.494 60 D N 0.261 120.764 120.400 0.172 0.000 2.117 60 D HA -0.100 4.532 4.640 -0.013 0.000 0.198 60 D C 2.215 178.556 176.300 0.068 0.000 0.982 60 D CA 0.757 54.821 54.000 0.107 0.000 0.828 60 D CB -0.202 40.641 40.800 0.072 0.000 0.967 60 D HN 0.556 nan 8.370 nan 0.000 0.464 61 E N -0.276 119.975 120.200 0.085 0.000 2.110 61 E HA -0.164 4.178 4.350 -0.013 0.000 0.193 61 E C 1.819 178.462 176.600 0.072 0.000 0.988 61 E CA 0.533 56.977 56.400 0.073 0.000 0.804 61 E CB -0.144 29.622 29.700 0.111 0.000 0.745 61 E HN 0.210 nan 8.360 nan 0.000 0.458 62 F N 1.577 121.508 119.950 -0.032 0.000 2.259 62 F HA -0.076 4.442 4.527 -0.014 0.000 0.298 62 F C 1.840 177.591 175.800 -0.081 0.000 1.088 62 F CA 1.193 59.181 58.000 -0.021 0.000 1.358 62 F CB 0.209 39.145 39.000 -0.107 0.000 1.040 62 F HN -0.211 nan 8.300 nan 0.000 0.505 63 K N 0.079 120.505 120.400 0.043 0.000 2.211 63 K HA -0.129 4.183 4.320 -0.013 0.000 0.203 63 K C 1.712 178.265 176.600 -0.079 0.000 1.050 63 K CA 1.418 57.687 56.287 -0.029 0.000 0.945 63 K CB -0.160 32.333 32.500 -0.011 0.000 0.732 63 K HN 0.431 nan 8.250 nan 0.000 0.451 64 E N 0.088 120.233 120.200 -0.090 0.000 2.371 64 E HA -0.001 4.341 4.350 -0.013 0.000 0.194 64 E C 1.784 178.261 176.600 -0.206 0.000 1.012 64 E CA 0.394 56.725 56.400 -0.115 0.000 0.860 64 E CB 0.148 29.799 29.700 -0.083 0.000 0.811 64 E HN 0.284 nan 8.360 nan 0.000 0.502 65 M N 0.241 119.655 119.600 -0.310 0.000 2.288 65 M HA -0.030 4.442 4.480 -0.013 0.000 0.266 65 M C 2.165 178.134 176.300 -0.552 0.000 1.072 65 M CA 1.011 55.988 55.300 -0.537 0.000 1.132 65 M CB 0.009 32.102 32.600 -0.844 0.000 1.386 65 M HN 0.105 nan 8.290 nan 0.000 0.432 66 I N -0.459 119.884 120.570 -0.378 0.000 2.286 66 I HA -0.245 3.917 4.170 -0.013 0.000 0.248 66 I C 2.308 178.313 176.117 -0.187 0.000 1.115 66 I CA 1.061 62.191 61.300 -0.283 0.000 1.392 66 I CB -0.289 37.554 38.000 -0.260 0.000 1.065 66 I HN 0.216 nan 8.210 nan 0.000 0.418 67 S N 0.507 116.114 115.700 -0.155 0.000 2.368 67 S HA -0.106 4.356 4.470 -0.013 0.000 0.224 67 S C 1.837 176.364 174.600 -0.122 0.000 1.029 67 S CA 1.028 59.167 58.200 -0.102 0.000 0.988 67 S CB -0.245 62.907 63.200 -0.081 0.000 0.838 67 S HN 0.384 nan 8.310 nan 0.000 0.462 68 R N 1.304 121.696 120.500 -0.180 0.000 2.346 68 R HA 0.002 4.334 4.340 -0.013 0.000 0.199 68 R C 0.217 176.400 176.300 -0.196 0.000 1.015 68 R CA 0.541 56.529 56.100 -0.185 0.000 1.058 68 R CB -0.345 29.817 30.300 -0.231 0.000 0.921 68 R HN 0.250 nan 8.270 nan 0.000 0.475 69 D N -0.555 119.737 120.400 -0.180 0.000 2.792 69 D HA -0.242 4.390 4.640 -0.013 0.000 0.231 69 D C 0.704 176.885 176.300 -0.198 0.000 1.160 69 D CA 0.851 54.771 54.000 -0.132 0.000 0.697 69 D CB -0.789 39.968 40.800 -0.071 0.000 1.070 69 D HN 0.380 nan 8.370 nan 0.000 0.426 70 A N -0.863 121.718 122.820 -0.398 0.000 2.119 70 A HA 0.143 4.455 4.320 -0.013 0.000 0.217 70 A C 0.668 177.958 177.584 -0.491 0.000 1.153 70 A CA 0.461 52.188 52.037 -0.516 0.000 0.692 70 A CB -0.125 18.415 19.000 -0.767 0.000 0.799 70 A HN 0.244 nan 8.150 nan 0.000 0.458 71 F N -1.526 118.337 119.950 -0.146 0.000 2.399 71 F HA 0.447 4.966 4.527 -0.014 0.000 0.334 71 F C 0.888 176.702 175.800 0.024 0.000 1.097 71 F CA -1.209 56.757 58.000 -0.058 0.000 1.076 71 F CB 1.292 40.276 39.000 -0.026 0.000 1.162 71 F HN -0.054 nan 8.300 nan 0.000 0.495 72 L N 1.386 122.770 121.223 0.268 0.000 2.240 72 L HA 0.082 4.414 4.340 -0.013 0.000 0.211 72 L C -0.010 176.949 176.870 0.148 0.000 1.106 72 L CA 1.293 56.225 54.840 0.153 0.000 0.793 72 L CB -0.608 41.523 42.059 0.119 0.000 0.927 72 L HN 0.780 nan 8.230 nan 0.000 0.446 73 E N -1.565 118.755 120.200 0.200 0.000 2.389 73 E HA 0.369 4.711 4.350 -0.013 0.000 0.281 73 E C -1.117 175.538 176.600 0.092 0.000 1.072 73 E CA -0.827 55.634 56.400 0.102 0.000 0.845 73 E CB 0.493 30.198 29.700 0.007 0.000 1.239 73 E HN 0.189 nan 8.360 nan 0.000 0.434 74 H N 0.069 119.101 119.070 -0.063 0.000 3.046 74 H HA 0.955 5.503 4.556 -0.014 0.000 0.361 74 H C -1.529 173.791 175.328 -0.013 0.000 1.235 74 H CA -0.740 55.242 56.048 -0.111 0.000 1.146 74 H CB 1.150 30.762 29.762 -0.251 0.000 1.859 74 H HN 1.127 nan 8.280 nan 0.000 0.548 75 A N 1.305 124.143 122.820 0.030 0.000 2.602 75 A HA 0.457 4.769 4.320 -0.013 0.000 0.290 75 A C -1.275 176.277 177.584 -0.054 0.000 1.114 75 A CA -0.832 51.153 52.037 -0.086 0.000 0.683 75 A CB 2.062 20.945 19.000 -0.195 0.000 1.281 75 A HN 0.726 nan 8.150 nan 0.000 0.416 76 E N 0.256 120.356 120.200 -0.167 0.000 2.134 76 E HA 0.562 4.904 4.350 -0.013 0.000 0.278 76 E C -1.509 175.019 176.600 -0.121 0.000 0.959 76 E CA -0.346 55.883 56.400 -0.284 0.000 0.783 76 E CB 1.340 30.804 29.700 -0.393 0.000 1.095 76 E HN 0.422 nan 8.360 nan 0.000 0.399 77 V N 5.444 125.366 119.914 0.012 0.000 2.482 77 V HA 0.217 4.329 4.120 -0.013 0.000 0.295 77 V C -0.325 175.913 176.094 0.240 0.000 1.026 77 V CA -0.809 61.534 62.300 0.070 0.000 0.856 77 V CB 1.070 32.837 31.823 -0.094 0.000 1.001 77 V HN 0.902 nan 8.190 nan 0.000 0.424 78 F N 4.830 124.788 119.950 0.014 0.000 3.027 78 F HA -0.189 4.330 4.527 -0.013 0.000 0.276 78 F C 1.230 177.053 175.800 0.039 0.000 0.967 78 F CA 1.539 59.559 58.000 0.034 0.000 0.929 78 F CB -0.844 38.182 39.000 0.043 0.000 0.873 78 F HN 1.309 nan 8.300 nan 0.000 0.787 79 G N 0.559 109.296 108.800 -0.105 0.000 2.176 79 G HA2 -0.294 3.658 3.960 -0.013 0.000 0.253 79 G HA3 -0.294 3.658 3.960 -0.013 0.000 0.253 79 G C -0.031 174.790 174.900 -0.131 0.000 0.979 79 G CA 0.240 45.230 45.100 -0.184 0.000 0.641 79 G HN 0.891 nan 8.290 nan 0.000 0.530 80 N N -1.616 117.021 118.700 -0.104 0.000 2.732 80 N HA 0.646 5.378 4.740 -0.013 0.000 0.259 80 N C -1.234 174.048 175.510 -0.381 0.000 1.402 80 N CA -0.832 52.095 53.050 -0.205 0.000 0.829 80 N CB 0.933 39.260 38.487 -0.267 0.000 1.495 80 N HN 0.094 nan 8.380 nan 0.000 0.511 81 Y N 0.512 120.445 120.300 -0.612 0.000 2.323 81 Y HA 0.479 5.021 4.550 -0.014 0.000 0.331 81 Y C -0.772 174.543 175.900 -0.975 0.000 1.092 81 Y CA 0.012 57.617 58.100 -0.825 0.000 1.150 81 Y CB 0.607 38.153 38.460 -1.524 0.000 1.200 81 Y HN 0.386 nan 8.280 nan 0.000 0.472 82 Y N 0.508 120.659 120.300 -0.249 0.000 2.457 82 Y HA 0.720 5.262 4.550 -0.015 0.000 0.343 82 Y C 0.289 176.273 175.900 0.141 0.000 0.994 82 Y CA -1.294 56.807 58.100 0.002 0.000 1.031 82 Y CB 2.525 40.991 38.460 0.010 0.000 1.246 82 Y HN 0.715 nan 8.280 nan 0.000 0.449 83 G N 0.214 109.182 108.800 0.281 0.000 2.690 83 G HA2 0.538 4.490 3.960 -0.013 0.000 0.293 83 G HA3 0.538 4.490 3.960 -0.013 0.000 0.293 83 G C -1.571 173.370 174.900 0.069 0.000 1.399 83 G CA -0.943 44.018 45.100 -0.233 0.000 0.890 83 G HN 0.341 nan 8.290 nan 0.000 0.485 84 T N 0.950 115.594 114.554 0.150 0.000 2.801 84 T HA 0.431 4.773 4.350 -0.013 0.000 0.306 84 T C 0.578 175.549 174.700 0.452 0.000 1.020 84 T CA -0.079 62.211 62.100 0.316 0.000 0.948 84 T CB 1.054 70.044 68.868 0.202 0.000 0.962 84 T HN 0.630 nan 8.240 nan 0.000 0.465 85 S N 2.935 118.905 115.700 0.450 0.000 2.546 85 S HA -0.003 4.459 4.470 -0.013 0.000 0.290 85 S C 1.702 176.388 174.600 0.144 0.000 1.262 85 S CA -0.415 57.910 58.200 0.208 0.000 1.083 85 S CB 0.245 63.559 63.200 0.190 0.000 0.859 85 S HN 0.677 nan 8.310 nan 0.000 0.495 86 R N 3.763 124.300 120.500 0.061 0.000 2.092 86 R HA -0.097 4.235 4.340 -0.013 0.000 0.231 86 R C 2.104 178.425 176.300 0.036 0.000 1.119 86 R CA 1.398 57.528 56.100 0.051 0.000 0.970 86 R CB -0.457 29.853 30.300 0.017 0.000 0.864 86 R HN 0.825 nan 8.270 nan 0.000 0.440 87 E N 1.745 121.949 120.200 0.008 0.000 2.021 87 E HA -0.271 4.071 4.350 -0.013 0.000 0.200 87 E C 2.123 178.752 176.600 0.048 0.000 1.015 87 E CA 1.656 58.063 56.400 0.012 0.000 0.824 87 E CB -0.166 29.525 29.700 -0.015 0.000 0.762 87 E HN 0.357 nan 8.360 nan 0.000 0.454 88 A N 1.242 124.112 122.820 0.083 0.000 1.873 88 A HA -0.217 4.095 4.320 -0.013 0.000 0.218 88 A C 2.223 179.864 177.584 0.095 0.000 1.193 88 A CA 1.851 53.954 52.037 0.111 0.000 0.629 88 A CB -0.753 18.353 19.000 0.176 0.000 0.826 88 A HN 0.420 nan 8.150 nan 0.000 0.447 89 I N 0.268 120.897 120.570 0.099 0.000 2.151 89 I HA -0.247 3.915 4.170 -0.013 0.000 0.243 89 I C 2.390 178.546 176.117 0.064 0.000 1.080 89 I CA 1.803 63.153 61.300 0.084 0.000 1.339 89 I CB -1.718 36.333 38.000 0.086 0.000 1.039 89 I HN 0.489 nan 8.210 nan 0.000 0.409 90 E N 0.066 120.297 120.200 0.053 0.000 2.150 90 E HA -0.215 4.127 4.350 -0.013 0.000 0.193 90 E C 2.163 178.787 176.600 0.039 0.000 0.985 90 E CA 0.813 57.237 56.400 0.040 0.000 0.814 90 E CB -0.070 29.648 29.700 0.029 0.000 0.752 90 E HN 0.614 nan 8.360 nan 0.000 0.466 91 Q N 0.284 120.111 119.800 0.044 0.000 2.049 91 Q HA -0.088 4.244 4.340 -0.013 0.000 0.198 91 Q C 2.421 178.451 176.000 0.050 0.000 0.971 91 Q CA 1.033 56.862 55.803 0.043 0.000 0.833 91 Q CB 0.152 28.917 28.738 0.045 0.000 0.896 91 Q HN 0.127 nan 8.270 nan 0.000 0.434 92 V N 1.329 121.279 119.914 0.060 0.000 2.343 92 V HA -0.247 3.865 4.120 -0.013 0.000 0.247 92 V C 2.201 178.334 176.094 0.064 0.000 1.051 92 V CA 1.437 63.776 62.300 0.065 0.000 1.036 92 V CB -0.490 31.378 31.823 0.074 0.000 0.654 92 V HN 0.337 nan 8.190 nan 0.000 0.451 93 L N 0.129 121.388 121.223 0.060 0.000 2.131 93 L HA -0.140 4.192 4.340 -0.013 0.000 0.210 93 L C 2.729 179.626 176.870 0.046 0.000 1.092 93 L CA 1.380 56.253 54.840 0.055 0.000 0.759 93 L CB -0.786 41.300 42.059 0.045 0.000 0.903 93 L HN 0.364 nan 8.230 nan 0.000 0.435 94 A N 0.109 122.953 122.820 0.040 0.000 1.940 94 A HA -0.213 4.099 4.320 -0.013 0.000 0.219 94 A C 2.213 179.817 177.584 0.034 0.000 1.176 94 A CA 2.113 54.169 52.037 0.032 0.000 0.631 94 A CB -0.975 18.043 19.000 0.029 0.000 0.814 94 A HN 0.499 nan 8.150 nan 0.000 0.446 95 T N -3.540 111.039 114.554 0.042 0.000 3.361 95 T HA 0.384 4.726 4.350 -0.013 0.000 0.251 95 T C 1.264 175.995 174.700 0.051 0.000 1.131 95 T CA 0.982 63.108 62.100 0.043 0.000 1.001 95 T CB -0.586 68.313 68.868 0.051 0.000 1.003 95 T HN 1.745 nan 8.240 nan 0.000 0.558 96 G N 0.333 109.163 108.800 0.049 0.000 2.162 96 G HA2 -0.254 3.698 3.960 -0.013 0.000 0.260 96 G HA3 -0.254 3.698 3.960 -0.013 0.000 0.260 96 G C 0.074 175.021 174.900 0.078 0.000 0.976 96 G CA 0.017 45.150 45.100 0.056 0.000 0.655 96 G HN 0.733 nan 8.290 nan 0.000 0.533 97 V N 1.120 121.086 119.914 0.086 0.000 2.649 97 V HA 0.375 4.487 4.120 -0.013 0.000 0.292 97 V C 0.256 176.423 176.094 0.121 0.000 1.055 97 V CA -0.574 61.788 62.300 0.103 0.000 1.023 97 V CB 1.477 33.357 31.823 0.096 0.000 0.992 97 V HN 0.228 nan 8.190 nan 0.000 0.480 98 D N 3.178 123.674 120.400 0.159 0.000 2.325 98 D HA 0.349 4.981 4.640 -0.013 0.000 0.251 98 D C -0.344 176.119 176.300 0.272 0.000 1.196 98 D CA 0.116 54.258 54.000 0.238 0.000 0.866 98 D CB 1.475 42.471 40.800 0.326 0.000 1.101 98 D HN 0.254 nan 8.370 nan 0.000 0.476 99 V N 3.654 123.708 119.914 0.233 0.000 2.435 99 V HA 0.320 4.432 4.120 -0.013 0.000 0.290 99 V C -0.104 176.133 176.094 0.239 0.000 1.030 99 V CA -0.795 61.642 62.300 0.228 0.000 0.881 99 V CB 0.855 32.760 31.823 0.137 0.000 0.983 99 V HN 0.298 nan 8.190 nan 0.000 0.445 100 F N 4.768 124.775 119.950 0.094 0.000 2.410 100 F HA 0.514 5.041 4.527 -0.000 0.000 0.349 100 F C 0.201 176.043 175.800 0.069 0.000 1.117 100 F CA -0.549 57.508 58.000 0.095 0.000 1.104 100 F CB 1.194 40.200 39.000 0.009 0.000 1.122 100 F HN 0.204 nan 8.300 nan 0.000 0.483 101 L N 4.252 125.563 121.223 0.146 0.000 2.276 101 L HA 0.259 4.591 4.340 -0.013 0.000 0.286 101 L C -0.435 176.514 176.870 0.131 0.000 1.024 101 L CA -0.646 54.265 54.840 0.119 0.000 0.826 101 L CB 1.064 43.173 42.059 0.083 0.000 1.211 101 L HN 0.455 nan 8.230 nan 0.000 0.422 102 D N 6.536 127.004 120.400 0.113 0.000 2.393 102 D HA 0.437 5.069 4.640 -0.013 0.000 0.232 102 D C -0.510 175.832 176.300 0.070 0.000 1.192 102 D CA -0.066 53.989 54.000 0.092 0.000 0.882 102 D CB 0.450 41.283 40.800 0.056 0.000 1.038 102 D HN 0.426 nan 8.370 nan 0.000 0.499 103 I N 0.052 120.668 120.570 0.078 0.000 3.102 103 I HA 0.485 4.647 4.170 -0.013 0.000 0.310 103 I C -0.305 175.852 176.117 0.066 0.000 1.246 103 I CA -1.126 60.202 61.300 0.047 0.000 0.979 103 I CB 2.078 40.111 38.000 0.054 0.000 1.267 103 I HN 0.079 nan 8.210 nan 0.000 0.451 104 D N 3.268 123.669 120.400 0.001 0.000 2.414 104 D HA -0.021 4.611 4.640 -0.013 0.000 0.251 104 D C 1.031 177.405 176.300 0.124 0.000 1.252 104 D CA -0.424 53.606 54.000 0.050 0.000 0.999 104 D CB 0.765 41.514 40.800 -0.084 0.000 1.093 104 D HN 0.950 nan 8.370 nan 0.000 0.515 105 W N 0.273 121.672 121.300 0.165 0.000 2.392 105 W HA -0.140 4.511 4.660 -0.015 0.000 0.279 105 W C 1.372 177.875 176.519 -0.026 0.000 1.225 105 W CA 0.436 57.872 57.345 0.153 0.000 1.233 105 W CB -0.839 28.687 29.460 0.109 0.000 1.122 105 W HN 0.378 nan 8.180 nan 0.000 0.561 106 Q N 0.934 120.129 119.800 -1.009 0.000 2.046 106 Q HA -0.070 4.262 4.340 -0.013 0.000 0.200 106 Q C 2.766 178.526 176.000 -0.400 0.000 0.975 106 Q CA 1.944 57.159 55.803 -0.979 0.000 0.836 106 Q CB -0.862 27.277 28.738 -0.998 0.000 0.896 106 Q HN 0.438 nan 8.270 nan 0.000 0.428 107 G N 1.014 109.651 108.800 -0.273 0.000 2.422 107 G HA2 -0.206 3.746 3.960 -0.013 0.000 0.218 107 G HA3 -0.206 3.746 3.960 -0.013 0.000 0.218 107 G C 1.559 176.415 174.900 -0.073 0.000 1.146 107 G CA 0.884 45.902 45.100 -0.136 0.000 0.769 107 G HN 0.407 nan 8.290 nan 0.000 0.547 108 A N 0.495 123.301 122.820 -0.023 0.000 1.908 108 A HA -0.128 4.184 4.320 -0.013 0.000 0.218 108 A C 2.335 179.874 177.584 -0.076 0.000 1.181 108 A CA 1.978 54.002 52.037 -0.022 0.000 0.627 108 A CB -0.437 18.581 19.000 0.031 0.000 0.818 108 A HN 0.467 nan 8.150 nan 0.000 0.445 109 Q N -0.841 118.925 119.800 -0.056 0.000 2.084 109 Q HA -0.237 4.095 4.340 -0.013 0.000 0.202 109 Q C 2.344 178.303 176.000 -0.069 0.000 0.978 109 Q CA 1.705 57.476 55.803 -0.053 0.000 0.844 109 Q CB -0.223 28.509 28.738 -0.010 0.000 0.898 109 Q HN 0.789 nan 8.270 nan 0.000 0.426 110 Q N 0.041 119.792 119.800 -0.083 0.000 2.050 110 Q HA -0.163 4.169 4.340 -0.013 0.000 0.202 110 Q C 2.131 178.100 176.000 -0.052 0.000 0.980 110 Q CA 1.034 56.795 55.803 -0.070 0.000 0.840 110 Q CB 0.004 28.690 28.738 -0.087 0.000 0.898 110 Q HN 0.358 nan 8.270 nan 0.000 0.424 111 I N 0.570 121.110 120.570 -0.050 0.000 2.252 111 I HA -0.237 3.925 4.170 -0.013 0.000 0.245 111 I C 2.138 178.215 176.117 -0.066 0.000 1.102 111 I CA 1.428 62.703 61.300 -0.042 0.000 1.385 111 I CB -0.911 37.069 38.000 -0.032 0.000 1.064 111 I HN 0.239 nan 8.210 nan 0.000 0.414 112 R N 0.338 120.786 120.500 -0.087 0.000 2.159 112 R HA -0.224 4.108 4.340 -0.013 0.000 0.237 112 R C 2.148 178.389 176.300 -0.098 0.000 1.131 112 R CA 1.095 57.131 56.100 -0.107 0.000 0.982 112 R CB -0.213 30.013 30.300 -0.124 0.000 0.868 112 R HN 0.328 nan 8.270 nan 0.000 0.453 113 Q N 0.885 120.640 119.800 -0.076 0.000 2.269 113 Q HA -0.035 4.297 4.340 -0.013 0.000 0.201 113 Q C 1.163 177.127 176.000 -0.059 0.000 0.946 113 Q CA 1.534 57.298 55.803 -0.065 0.000 0.877 113 Q CB 0.386 29.094 28.738 -0.049 0.000 0.963 113 Q HN 0.155 nan 8.270 nan 0.000 0.472 114 K N -1.156 119.213 120.400 -0.052 0.000 2.335 114 K HA 0.246 4.558 4.320 -0.013 0.000 0.195 114 K C 0.008 176.578 176.600 -0.050 0.000 1.058 114 K CA 0.344 56.607 56.287 -0.039 0.000 0.988 114 K CB 0.649 33.140 32.500 -0.016 0.000 0.880 114 K HN 0.162 nan 8.250 nan 0.000 0.513 115 M N 1.219 120.779 119.600 -0.067 0.000 2.488 115 M HA 0.233 4.705 4.480 -0.013 0.000 0.204 115 M C -2.477 173.737 176.300 -0.143 0.000 0.969 115 M CA -1.531 53.724 55.300 -0.076 0.000 0.720 115 M CB 0.913 33.487 32.600 -0.044 0.000 1.427 115 M HN -0.241 nan 8.290 nan 0.000 0.427 116 P HA -0.148 nan 4.420 nan 0.000 0.222 116 P C 0.814 177.852 177.300 -0.438 0.000 1.142 116 P CA 1.436 64.322 63.100 -0.358 0.000 0.788 116 P CB -0.018 31.413 31.700 -0.449 0.000 0.767 117 H N -2.018 117.012 119.070 -0.066 0.000 2.549 117 H HA 0.411 4.959 4.556 -0.014 0.000 0.279 117 H C 0.838 176.096 175.328 -0.117 0.000 1.018 117 H CA -0.432 55.568 56.048 -0.079 0.000 1.175 117 H CB -0.142 29.582 29.762 -0.064 0.000 1.485 117 H HN 0.053 nan 8.280 nan 0.000 0.543 118 A N 1.948 124.728 122.820 -0.068 0.000 2.445 118 A HA 0.298 4.610 4.320 -0.013 0.000 0.242 118 A C 0.562 178.058 177.584 -0.147 0.000 1.075 118 A CA -0.208 51.752 52.037 -0.129 0.000 0.777 118 A CB 0.515 19.450 19.000 -0.109 0.000 1.013 118 A HN 0.209 nan 8.150 nan 0.000 0.493 119 R N 1.299 121.655 120.500 -0.240 0.000 2.460 119 R HA 0.492 4.824 4.340 -0.013 0.000 0.303 119 R C -0.550 175.759 176.300 0.015 0.000 0.968 119 R CA -0.224 55.805 56.100 -0.119 0.000 0.889 119 R CB 1.734 31.936 30.300 -0.163 0.000 1.123 119 R HN 0.848 nan 8.270 nan 0.000 0.455 120 S N 2.661 118.437 115.700 0.126 0.000 2.454 120 S HA 0.612 5.074 4.470 -0.013 0.000 0.306 120 S C 0.000 174.915 174.600 0.524 0.000 1.100 120 S CA -0.827 57.526 58.200 0.254 0.000 1.087 120 S CB 1.166 64.355 63.200 -0.018 0.000 1.019 120 S HN 0.482 nan 8.310 nan 0.000 0.480 121 I N 3.025 123.935 120.570 0.567 0.000 2.406 121 I HA 0.478 4.640 4.170 -0.013 0.000 0.290 121 I C -1.082 175.248 176.117 0.354 0.000 0.999 121 I CA -0.649 60.938 61.300 0.478 0.000 1.124 121 I CB 1.551 39.732 38.000 0.302 0.000 1.289 121 I HN 0.655 nan 8.210 nan 0.000 0.441 122 F N 7.072 127.062 119.950 0.067 0.000 2.469 122 F HA 0.633 5.155 4.527 -0.010 0.000 0.332 122 F C -0.468 175.296 175.800 -0.060 0.000 1.103 122 F CA -0.615 57.248 58.000 -0.228 0.000 0.979 122 F CB 1.219 39.960 39.000 -0.433 0.000 1.137 122 F HN 0.172 nan 8.300 nan 0.000 0.463 123 I N 7.209 127.459 120.570 -0.534 0.000 2.382 123 I HA 0.321 4.483 4.170 -0.013 0.000 0.286 123 I C -0.994 174.971 176.117 -0.253 0.000 1.002 123 I CA -0.600 60.542 61.300 -0.264 0.000 1.135 123 I CB 1.494 39.361 38.000 -0.221 0.000 1.288 123 I HN 0.366 nan 8.210 nan 0.000 0.448 124 L N 7.979 129.178 121.223 -0.040 0.000 2.322 124 L HA 0.563 4.895 4.340 -0.013 0.000 0.279 124 L C -2.142 174.713 176.870 -0.025 0.000 1.036 124 L CA -1.771 53.070 54.840 0.002 0.000 0.807 124 L CB 1.962 44.043 42.059 0.036 0.000 1.226 124 L HN 0.296 nan 8.230 nan 0.000 0.433 125 P HA 0.177 nan 4.420 nan 0.000 0.276 125 P C -2.282 175.006 177.300 -0.019 0.000 1.252 125 P CA -1.442 61.645 63.100 -0.021 0.000 0.802 125 P CB 0.401 32.089 31.700 -0.020 0.000 1.035 126 P HA -0.081 nan 4.420 nan 0.000 0.220 126 P C 0.348 177.637 177.300 -0.020 0.000 1.148 126 P CA 1.233 64.325 63.100 -0.014 0.000 0.803 126 P CB 0.237 31.933 31.700 -0.006 0.000 0.782 127 S N -3.265 112.423 115.700 -0.020 0.000 2.636 127 S HA 0.354 4.816 4.470 -0.013 0.000 0.266 127 S C 0.565 175.153 174.600 -0.021 0.000 1.147 127 S CA -0.819 57.367 58.200 -0.022 0.000 0.815 127 S CB 1.723 64.913 63.200 -0.018 0.000 1.119 127 S HN -0.188 nan 8.310 nan 0.000 0.470 128 K N -0.177 120.209 120.400 -0.022 0.000 2.001 128 K HA 0.079 4.391 4.320 -0.013 0.000 0.208 128 K C 1.832 178.424 176.600 -0.015 0.000 1.048 128 K CA 1.601 57.876 56.287 -0.019 0.000 0.932 128 K CB -0.369 32.119 32.500 -0.019 0.000 0.715 128 K HN 0.606 nan 8.250 nan 0.000 0.437 129 I N 1.613 122.175 120.570 -0.013 0.000 2.091 129 I HA -0.287 3.875 4.170 -0.013 0.000 0.239 129 I C 2.380 178.491 176.117 -0.011 0.000 1.061 129 I CA 1.667 62.961 61.300 -0.011 0.000 1.317 129 I CB -1.213 36.782 38.000 -0.009 0.000 1.031 129 I HN 0.351 nan 8.210 nan 0.000 0.401 130 E N 1.298 121.492 120.200 -0.011 0.000 2.097 130 E HA -0.262 4.080 4.350 -0.013 0.000 0.196 130 E C 2.071 178.664 176.600 -0.011 0.000 1.000 130 E CA 1.403 57.797 56.400 -0.010 0.000 0.804 130 E CB -0.607 29.088 29.700 -0.008 0.000 0.740 130 E HN 0.341 nan 8.360 nan 0.000 0.454 131 L N 0.908 122.123 121.223 -0.014 0.000 2.079 131 L HA -0.155 4.177 4.340 -0.013 0.000 0.210 131 L C 1.876 178.736 176.870 -0.016 0.000 1.081 131 L CA 2.693 57.523 54.840 -0.016 0.000 0.752 131 L CB -1.028 41.021 42.059 -0.017 0.000 0.896 131 L HN 0.259 nan 8.230 nan 0.000 0.433 132 D N -0.869 119.523 120.400 -0.013 0.000 2.117 132 D HA -0.250 4.382 4.640 -0.013 0.000 0.198 132 D C 2.390 178.684 176.300 -0.011 0.000 0.982 132 D CA 1.318 55.312 54.000 -0.011 0.000 0.828 132 D CB -0.147 40.648 40.800 -0.008 0.000 0.967 132 D HN 0.351 nan 8.370 nan 0.000 0.464 133 R N -0.111 120.383 120.500 -0.011 0.000 2.081 133 R HA -0.071 4.261 4.340 -0.013 0.000 0.235 133 R C 2.363 178.655 176.300 -0.013 0.000 1.131 133 R CA 1.171 57.264 56.100 -0.011 0.000 0.960 133 R CB 0.002 30.296 30.300 -0.010 0.000 0.856 133 R HN 0.157 nan 8.270 nan 0.000 0.436 134 R N 0.139 120.630 120.500 -0.015 0.000 2.075 134 R HA -0.076 4.256 4.340 -0.013 0.000 0.232 134 R C 2.426 178.714 176.300 -0.021 0.000 1.126 134 R CA 1.320 57.409 56.100 -0.018 0.000 0.963 134 R CB -0.352 29.938 30.300 -0.017 0.000 0.858 134 R HN 0.250 nan 8.270 nan 0.000 0.435 135 L N 0.416 121.625 121.223 -0.022 0.000 1.970 135 L HA -0.220 4.112 4.340 -0.013 0.000 0.212 135 L C 2.614 179.475 176.870 -0.017 0.000 1.071 135 L CA 1.595 56.419 54.840 -0.026 0.000 0.751 135 L CB -0.435 41.609 42.059 -0.026 0.000 0.889 135 L HN 0.162 nan 8.230 nan 0.000 0.432 136 R N -0.040 120.454 120.500 -0.011 0.000 2.117 136 R HA -0.081 4.251 4.340 -0.013 0.000 0.243 136 R C 1.149 177.445 176.300 -0.006 0.000 1.143 136 R CA 0.628 56.725 56.100 -0.005 0.000 0.968 136 R CB -0.762 29.536 30.300 -0.004 0.000 0.863 136 R HN 0.533 nan 8.270 nan 0.000 0.444 143 E N 1.032 121.244 120.200 0.020 0.000 2.463 143 E HA -0.010 4.332 4.350 -0.013 0.000 0.201 143 E C 1.200 177.815 176.600 0.025 0.000 1.045 143 E CA 1.127 57.539 56.400 0.020 0.000 0.872 143 E CB -0.113 29.596 29.700 0.014 0.000 0.797 143 E HN 0.705 nan 8.360 nan 0.000 0.538 144 E N -1.230 118.986 120.200 0.028 0.000 2.122 144 E HA -0.017 4.325 4.350 -0.013 0.000 0.190 144 E C 1.857 178.484 176.600 0.046 0.000 0.977 144 E CA 0.489 56.908 56.400 0.032 0.000 0.820 144 E CB 0.100 29.817 29.700 0.028 0.000 0.770 144 E HN 0.058 nan 8.360 nan 0.000 0.462 145 V N 1.124 121.070 119.914 0.053 0.000 2.591 145 V HA -0.143 3.969 4.120 -0.013 0.000 0.249 145 V C 1.966 178.108 176.094 0.079 0.000 1.053 145 V CA 0.864 63.213 62.300 0.080 0.000 1.068 145 V CB -0.288 31.587 31.823 0.086 0.000 0.689 145 V HN 0.280 nan 8.190 nan 0.000 0.462 146 I N 0.969 121.569 120.570 0.051 0.000 2.315 146 I HA -0.171 3.991 4.170 -0.013 0.000 0.248 146 I C 2.639 178.775 176.117 0.032 0.000 1.117 146 I CA 1.899 63.219 61.300 0.034 0.000 1.404 146 I CB -1.317 36.696 38.000 0.022 0.000 1.071 146 I HN 0.327 nan 8.210 nan 0.000 0.419 147 A N 0.318 123.160 122.820 0.036 0.000 2.014 147 A HA -0.201 4.111 4.320 -0.013 0.000 0.218 147 A C 2.423 180.035 177.584 0.047 0.000 1.163 147 A CA 1.297 53.355 52.037 0.033 0.000 0.652 147 A CB -0.422 18.596 19.000 0.030 0.000 0.808 147 A HN 0.349 nan 8.150 nan 0.000 0.449 148 K N -0.378 120.063 120.400 0.069 0.000 2.103 148 K HA -0.063 4.249 4.320 -0.013 0.000 0.204 148 K C 2.193 178.856 176.600 0.105 0.000 1.052 148 K CA 0.916 57.264 56.287 0.102 0.000 0.945 148 K CB -0.130 32.455 32.500 0.141 0.000 0.722 148 K HN 0.391 nan 8.250 nan 0.000 0.443 149 R N -0.115 120.427 120.500 0.070 0.000 2.115 149 R HA -0.067 4.265 4.340 -0.013 0.000 0.226 149 R C 2.217 178.510 176.300 -0.012 0.000 1.100 149 R CA 1.128 57.220 56.100 -0.014 0.000 0.980 149 R CB -0.195 30.062 30.300 -0.073 0.000 0.875 149 R HN 0.201 nan 8.270 nan 0.000 0.445 150 M N 0.511 120.115 119.600 0.008 0.000 2.319 150 M HA 0.016 4.488 4.480 -0.013 0.000 0.265 150 M C 1.888 178.199 176.300 0.018 0.000 1.068 150 M CA 1.262 56.566 55.300 0.006 0.000 1.118 150 M CB -0.010 32.594 32.600 0.007 0.000 1.395 150 M HN 0.080 nan 8.290 nan 0.000 0.435 151 A N -0.608 122.233 122.820 0.034 0.000 1.898 151 A HA -0.108 4.204 4.320 -0.013 0.000 0.214 151 A C 2.032 179.650 177.584 0.057 0.000 1.183 151 A CA 1.269 53.331 52.037 0.042 0.000 0.622 151 A CB -0.561 18.470 19.000 0.052 0.000 0.824 151 A HN 0.642 nan 8.150 nan 0.000 0.444 152 Q N -0.391 119.451 119.800 0.071 0.000 2.119 152 Q HA -0.052 4.280 4.340 -0.013 0.000 0.201 152 Q C 2.345 178.394 176.000 0.081 0.000 0.972 152 Q CA 1.266 57.126 55.803 0.096 0.000 0.847 152 Q CB -0.369 28.430 28.738 0.101 0.000 0.903 152 Q HN 0.652 nan 8.270 nan 0.000 0.433 153 A N 0.417 123.259 122.820 0.037 0.000 1.972 153 A HA -0.113 4.199 4.320 -0.013 0.000 0.219 153 A C 2.264 179.878 177.584 0.049 0.000 1.169 153 A CA 1.164 53.221 52.037 0.034 0.000 0.635 153 A CB -0.414 18.584 19.000 -0.003 0.000 0.810 153 A HN 0.207 nan 8.150 nan 0.000 0.446 154 V N -0.525 119.408 119.914 0.031 0.000 2.591 154 V HA -0.117 3.995 4.120 -0.013 0.000 0.249 154 V C 2.952 179.041 176.094 -0.007 0.000 1.053 154 V CA 1.490 63.795 62.300 0.009 0.000 1.068 154 V CB -0.964 30.856 31.823 -0.004 0.000 0.689 154 V HN 0.595 nan 8.190 nan 0.000 0.462 155 A N 0.304 123.134 122.820 0.018 0.000 1.858 155 A HA -0.252 4.060 4.320 -0.013 0.000 0.216 155 A C 2.183 179.747 177.584 -0.033 0.000 1.190 155 A CA 2.032 54.061 52.037 -0.013 0.000 0.617 155 A CB -0.573 18.480 19.000 0.088 0.000 0.827 155 A HN 0.520 nan 8.150 nan 0.000 0.443 156 E N -0.035 120.250 120.200 0.142 0.000 2.070 156 E HA -0.213 4.129 4.350 -0.013 0.000 0.197 156 E C 1.950 178.689 176.600 0.233 0.000 1.004 156 E CA 1.975 58.548 56.400 0.288 0.000 0.805 156 E CB -0.355 29.546 29.700 0.335 0.000 0.744 156 E HN 0.618 nan 8.360 nan 0.000 0.451 157 M N -0.168 119.532 119.600 0.168 0.000 2.446 157 M HA -0.088 4.384 4.480 -0.013 0.000 0.263 157 M C 2.015 178.268 176.300 -0.079 0.000 1.066 157 M CA 0.877 56.252 55.300 0.125 0.000 1.087 157 M CB 0.007 32.660 32.600 0.088 0.000 1.406 157 M HN 0.025 nan 8.290 nan 0.000 0.459 158 S N -0.705 114.854 115.700 -0.235 0.000 2.423 158 S HA -0.099 4.363 4.470 -0.013 0.000 0.231 158 S C 1.281 175.572 174.600 -0.515 0.000 1.014 158 S CA 0.845 58.810 58.200 -0.391 0.000 0.965 158 S CB -0.390 62.437 63.200 -0.622 0.000 0.785 158 S HN 0.517 nan 8.310 nan 0.000 0.495 159 H N 0.228 119.098 119.070 -0.332 0.000 2.524 159 H HA 0.118 4.665 4.556 -0.014 0.000 0.280 159 H C 1.505 176.576 175.328 -0.430 0.000 1.018 159 H CA 0.141 55.971 56.048 -0.363 0.000 1.165 159 H CB -0.478 29.066 29.762 -0.363 0.000 1.411 159 H HN 0.725 nan 8.280 nan 0.000 0.569 160 Y N 0.666 120.529 120.300 -0.728 0.000 2.181 160 Y HA -0.081 4.460 4.550 -0.014 0.000 0.288 160 Y C 2.375 178.093 175.900 -0.303 0.000 1.146 160 Y CA 1.018 58.485 58.100 -1.054 0.000 1.164 160 Y CB -0.499 37.417 38.460 -0.906 0.000 0.982 160 Y HN 0.053 nan 8.280 nan 0.000 0.515 161 A N 0.721 122.718 122.820 -1.372 0.000 2.234 161 A HA -0.154 4.158 4.320 -0.013 0.000 0.216 161 A C 1.841 179.240 177.584 -0.308 0.000 1.167 161 A CA 1.509 53.013 52.037 -0.888 0.000 0.698 161 A CB -0.786 17.682 19.000 -0.887 0.000 0.779 161 A HN 0.734 nan 8.150 nan 0.000 0.475 162 E N -1.705 118.418 120.200 -0.128 0.000 2.385 162 E HA 0.028 4.370 4.350 -0.013 0.000 0.194 162 E C -0.546 176.027 176.600 -0.044 0.000 1.013 162 E CA -0.037 56.327 56.400 -0.059 0.000 0.866 162 E CB 0.054 29.727 29.700 -0.046 0.000 0.832 162 E HN 0.734 nan 8.360 nan 0.000 0.500 163 Y N 0.933 121.201 120.300 -0.054 0.000 2.335 163 Y HA 0.064 4.605 4.550 -0.014 0.000 0.323 163 Y C 1.302 177.205 175.900 0.004 0.000 1.224 163 Y CA -0.958 57.171 58.100 0.049 0.000 1.241 163 Y CB 0.643 39.226 38.460 0.205 0.000 1.235 163 Y HN -0.139 nan 8.280 nan 0.000 0.492 164 D N 0.445 120.912 120.400 0.112 0.000 2.149 164 D HA -0.125 4.507 4.640 -0.013 0.000 0.201 164 D C -0.421 175.748 176.300 -0.218 0.000 0.972 164 D CA 1.643 55.563 54.000 -0.132 0.000 0.835 164 D CB 0.089 40.737 40.800 -0.252 0.000 0.966 164 D HN 0.433 nan 8.370 nan 0.000 0.476 165 Y N -0.663 119.766 120.300 0.215 0.000 2.536 165 Y HA 0.471 5.015 4.550 -0.010 0.000 0.347 165 Y C -0.468 175.563 175.900 0.218 0.000 1.000 165 Y CA -1.290 56.924 58.100 0.189 0.000 1.051 165 Y CB 2.039 40.602 38.460 0.171 0.000 1.259 165 Y HN -0.271 nan 8.280 nan 0.000 0.468 166 L N 3.602 125.039 121.223 0.358 0.000 2.406 166 L HA 0.625 4.957 4.340 -0.013 0.000 0.272 166 L C -1.601 175.375 176.870 0.177 0.000 0.980 166 L CA -0.593 54.408 54.840 0.269 0.000 0.831 166 L CB 1.168 43.375 42.059 0.245 0.000 1.253 166 L HN 0.550 nan 8.230 nan 0.000 0.406 167 I N 5.693 126.336 120.570 0.122 0.000 2.389 167 I HA 0.366 4.528 4.170 -0.013 0.000 0.288 167 I C -0.650 175.480 176.117 0.021 0.000 0.999 167 I CA -0.890 60.438 61.300 0.048 0.000 1.129 167 I CB 1.978 39.978 38.000 0.000 0.000 1.288 167 I HN 0.233 nan 8.210 nan 0.000 0.444 168 V N 5.840 125.761 119.914 0.013 0.000 2.320 168 V HA 0.105 4.217 4.120 -0.013 0.000 0.265 168 V C 0.491 176.575 176.094 -0.017 0.000 1.048 168 V CA -0.509 61.791 62.300 -0.001 0.000 0.865 168 V CB 0.847 32.670 31.823 0.001 0.000 1.043 168 V HN 0.648 nan 8.190 nan 0.000 0.474 169 N N 4.081 122.765 118.700 -0.026 0.000 2.971 169 N HA -0.007 4.725 4.740 -0.013 0.000 0.294 169 N C 0.708 176.221 175.510 0.006 0.000 1.210 169 N CA 0.192 53.226 53.050 -0.027 0.000 1.157 169 N CB 0.151 38.619 38.487 -0.031 0.000 1.450 169 N HN 0.685 nan 8.380 nan 0.000 0.527 170 D N 0.860 121.262 120.400 0.004 0.000 2.191 170 D HA -0.108 4.524 4.640 -0.013 0.000 0.221 170 D C -0.604 175.721 176.300 0.040 0.000 1.006 170 D CA 0.633 54.643 54.000 0.017 0.000 0.910 170 D CB -0.185 40.620 40.800 0.007 0.000 1.031 170 D HN 0.492 nan 8.370 nan 0.000 0.447 171 D N -0.233 120.186 120.400 0.033 0.000 2.325 171 D HA 0.018 4.650 4.640 -0.013 0.000 0.251 171 D C 0.937 177.285 176.300 0.080 0.000 1.196 171 D CA -0.282 53.753 54.000 0.058 0.000 0.866 171 D CB 0.022 40.842 40.800 0.033 0.000 1.101 171 D HN -0.030 nan 8.370 nan 0.000 0.476 172 F N 3.599 123.534 119.950 -0.025 0.000 2.032 172 F HA -0.300 4.211 4.527 -0.028 0.000 0.297 172 F C 1.938 177.719 175.800 -0.032 0.000 1.125 172 F CA 2.354 60.336 58.000 -0.030 0.000 1.202 172 F CB -0.395 38.586 39.000 -0.030 0.000 0.958 172 F HN 0.508 nan 8.300 nan 0.000 0.491 173 D N -0.698 119.762 120.400 0.101 0.000 2.149 173 D HA -0.207 4.425 4.640 -0.013 0.000 0.194 173 D C 2.076 178.311 176.300 -0.108 0.000 1.001 173 D CA 2.247 56.239 54.000 -0.014 0.000 0.849 173 D CB -0.533 40.302 40.800 0.058 0.000 0.939 173 D HN 0.407 nan 8.370 nan 0.000 0.449 174 T N -0.423 114.088 114.554 -0.071 0.000 2.746 174 T HA -0.096 4.246 4.350 -0.013 0.000 0.267 174 T C 1.946 176.573 174.700 -0.120 0.000 1.039 174 T CA 1.752 63.808 62.100 -0.073 0.000 1.142 174 T CB -0.520 68.325 68.868 -0.039 0.000 0.866 174 T HN 0.295 nan 8.240 nan 0.000 0.444 175 A N 0.982 123.698 122.820 -0.174 0.000 2.014 175 A HA 0.096 4.408 4.320 -0.013 0.000 0.218 175 A C 2.196 179.617 177.584 -0.273 0.000 1.163 175 A CA 0.868 52.784 52.037 -0.201 0.000 0.652 175 A CB -0.610 18.262 19.000 -0.213 0.000 0.808 175 A HN 0.397 nan 8.150 nan 0.000 0.449 176 L N -0.398 120.593 121.223 -0.387 0.000 2.093 176 L HA -0.051 4.281 4.340 -0.013 0.000 0.208 176 L C 2.296 179.034 176.870 -0.220 0.000 1.085 176 L CA 2.658 57.273 54.840 -0.374 0.000 0.755 176 L CB -0.919 40.874 42.059 -0.442 0.000 0.904 176 L HN 0.312 nan 8.230 nan 0.000 0.435 177 T N -0.671 113.783 114.554 -0.168 0.000 2.857 177 T HA -0.109 4.233 4.350 -0.013 0.000 0.266 177 T C 1.454 176.091 174.700 -0.105 0.000 1.048 177 T CA 1.266 63.298 62.100 -0.113 0.000 1.139 177 T CB -0.269 68.551 68.868 -0.080 0.000 0.874 177 T HN 0.367 nan 8.240 nan 0.000 0.455 178 D N 1.124 121.460 120.400 -0.108 0.000 2.123 178 D HA -0.055 4.577 4.640 -0.013 0.000 0.196 178 D C 2.004 178.236 176.300 -0.114 0.000 0.992 178 D CA 0.715 54.660 54.000 -0.090 0.000 0.833 178 D CB -0.311 40.445 40.800 -0.073 0.000 0.954 178 D HN 0.191 nan 8.370 nan 0.000 0.455 179 L N 1.003 122.145 121.223 -0.136 0.000 2.141 179 L HA -0.094 4.238 4.340 -0.013 0.000 0.209 179 L C 1.943 178.725 176.870 -0.148 0.000 1.094 179 L CA 1.615 56.371 54.840 -0.141 0.000 0.763 179 L CB -0.137 41.824 42.059 -0.162 0.000 0.908 179 L HN -0.156 nan 8.230 nan 0.000 0.437 180 K N -1.610 118.705 120.400 -0.142 0.000 2.062 180 K HA -0.063 4.249 4.320 -0.013 0.000 0.205 180 K C 1.914 178.458 176.600 -0.095 0.000 1.051 180 K CA 1.565 57.778 56.287 -0.124 0.000 0.941 180 K CB -0.276 32.157 32.500 -0.110 0.000 0.719 180 K HN 0.253 nan 8.250 nan 0.000 0.440 181 T N 1.710 116.212 114.554 -0.087 0.000 2.759 181 T HA -0.123 4.219 4.350 -0.013 0.000 0.269 181 T C 1.798 176.451 174.700 -0.078 0.000 1.042 181 T CA 1.151 63.212 62.100 -0.065 0.000 1.140 181 T CB -0.162 68.673 68.868 -0.054 0.000 0.864 181 T HN 0.135 nan 8.240 nan 0.000 0.455 182 I N 0.483 120.968 120.570 -0.142 0.000 2.202 182 I HA -0.128 4.034 4.170 -0.013 0.000 0.242 182 I C 2.166 178.227 176.117 -0.093 0.000 1.091 182 I CA 0.772 61.938 61.300 -0.222 0.000 1.368 182 I CB -0.303 37.429 38.000 -0.446 0.000 1.058 182 I HN 0.179 nan 8.210 nan 0.000 0.410 183 I N 0.822 121.335 120.570 -0.095 0.000 2.163 183 I HA -0.315 3.847 4.170 -0.013 0.000 0.243 183 I C 2.668 178.809 176.117 0.041 0.000 1.085 183 I CA 1.640 62.918 61.300 -0.036 0.000 1.347 183 I CB -1.318 36.635 38.000 -0.079 0.000 1.044 183 I HN 0.297 nan 8.210 nan 0.000 0.408 184 R N 0.908 121.413 120.500 0.009 0.000 2.081 184 R HA -0.133 4.199 4.340 -0.013 0.000 0.235 184 R C 2.328 178.658 176.300 0.050 0.000 1.131 184 R CA 1.676 57.794 56.100 0.029 0.000 0.960 184 R CB -0.186 30.118 30.300 0.008 0.000 0.856 184 R HN 0.312 nan 8.270 nan 0.000 0.436 185 A N 0.943 123.788 122.820 0.042 0.000 1.972 185 A HA -0.136 4.176 4.320 -0.013 0.000 0.219 185 A C 1.875 179.516 177.584 0.095 0.000 1.169 185 A CA 1.364 53.438 52.037 0.063 0.000 0.635 185 A CB -0.322 18.714 19.000 0.060 0.000 0.810 185 A HN 0.359 nan 8.150 nan 0.000 0.446 186 E N -0.076 120.198 120.200 0.122 0.000 2.152 186 E HA -0.105 4.237 4.350 -0.013 0.000 0.192 186 E C 1.970 178.644 176.600 0.124 0.000 0.983 186 E CA 0.778 57.271 56.400 0.155 0.000 0.818 186 E CB -0.212 29.638 29.700 0.250 0.000 0.758 186 E HN 0.615 nan 8.360 nan 0.000 0.467 187 R N 0.101 120.671 120.500 0.117 0.000 2.299 187 R HA 0.129 4.461 4.340 -0.013 0.000 0.197 187 R C 1.972 178.328 176.300 0.093 0.000 0.971 187 R CA 0.119 56.281 56.100 0.102 0.000 1.030 187 R CB 0.102 30.461 30.300 0.099 0.000 0.932 187 R HN 0.091 nan 8.270 nan 0.000 0.477 188 L N 0.316 121.590 121.223 0.085 0.000 2.567 188 L HA 0.113 4.445 4.340 -0.013 0.000 0.225 188 L C 0.504 177.413 176.870 0.065 0.000 1.119 188 L CA -0.116 54.769 54.840 0.074 0.000 0.871 188 L CB 0.002 42.097 42.059 0.060 0.000 1.036 188 L HN 0.014 nan 8.230 nan 0.000 0.459 189 R N 0.155 120.695 120.500 0.067 0.000 2.756 189 R HA -0.067 4.265 4.340 -0.013 0.000 0.264 189 R C 1.085 177.413 176.300 0.046 0.000 1.026 189 R CA -0.058 56.073 56.100 0.053 0.000 1.121 189 R CB 0.373 30.703 30.300 0.050 0.000 0.999 189 R HN -0.007 nan 8.270 nan 0.000 0.449 190 M N 2.059 121.679 119.600 0.033 0.000 2.082 190 M HA -0.224 4.248 4.480 -0.013 0.000 0.258 190 M C 1.887 178.204 176.300 0.029 0.000 1.071 190 M CA 2.044 57.361 55.300 0.029 0.000 1.103 190 M CB -0.489 32.122 32.600 0.017 0.000 1.307 190 M HN 0.656 nan 8.290 nan 0.000 0.409 191 S N -0.009 115.699 115.700 0.013 0.000 2.381 191 S HA -0.233 4.229 4.470 -0.013 0.000 0.230 191 S C 1.945 176.554 174.600 0.015 0.000 1.052 191 S CA 1.889 60.090 58.200 0.003 0.000 1.068 191 S CB -0.478 62.708 63.200 -0.023 0.000 0.918 191 S HN 0.512 nan 8.310 nan 0.000 0.448 192 R N 0.360 120.876 120.500 0.028 0.000 2.119 192 R HA 0.078 4.410 4.340 -0.013 0.000 0.222 192 R C 2.549 178.886 176.300 0.061 0.000 1.088 192 R CA 0.723 56.846 56.100 0.038 0.000 0.984 192 R CB -0.143 30.186 30.300 0.047 0.000 0.884 192 R HN 0.390 nan 8.270 nan 0.000 0.447 193 Q N 0.845 120.700 119.800 0.091 0.000 2.123 193 Q HA -0.085 4.247 4.340 -0.013 0.000 0.199 193 Q C 1.754 177.855 176.000 0.168 0.000 0.966 193 Q CA 1.234 57.142 55.803 0.174 0.000 0.845 193 Q CB 0.044 28.872 28.738 0.150 0.000 0.907 193 Q HN 0.274 nan 8.270 nan 0.000 0.439 194 K N 0.481 120.935 120.400 0.090 0.000 2.281 194 K HA -0.215 4.097 4.320 -0.013 0.000 0.203 194 K C 2.045 178.679 176.600 0.056 0.000 1.046 194 K CA 1.239 57.567 56.287 0.068 0.000 0.938 194 K CB 0.080 32.601 32.500 0.036 0.000 0.737 194 K HN 0.075 nan 8.250 nan 0.000 0.458 195 Q N 0.652 120.476 119.800 0.040 0.000 2.134 195 Q HA -0.055 4.277 4.340 -0.013 0.000 0.195 195 Q C 2.002 177.992 176.000 -0.017 0.000 0.958 195 Q CA 0.977 56.787 55.803 0.011 0.000 0.840 195 Q CB 0.070 28.810 28.738 0.004 0.000 0.918 195 Q HN 0.088 nan 8.270 nan 0.000 0.467 196 R N -0.904 119.568 120.500 -0.046 0.000 2.096 196 R HA -0.121 4.211 4.340 -0.013 0.000 0.235 196 R C 0.509 176.611 176.300 -0.329 0.000 1.127 196 R CA 1.860 57.843 56.100 -0.195 0.000 0.968 196 R CB -0.138 30.008 30.300 -0.256 0.000 0.861 196 R HN 0.400 nan 8.270 nan 0.000 0.440 197 H N -0.155 118.921 119.070 0.010 0.000 2.469 197 H HA 0.142 4.689 4.556 -0.014 0.000 0.286 197 H C 0.433 175.764 175.328 0.005 0.000 1.106 197 H CA -0.087 55.965 56.048 0.008 0.000 1.055 197 H CB 0.452 30.220 29.762 0.009 0.000 1.618 197 H HN 0.250 nan 8.280 nan 0.000 0.559 198 D N 1.538 121.977 120.400 0.065 0.000 2.126 198 D HA -0.249 4.383 4.640 -0.013 0.000 0.190 198 D C 2.269 178.594 176.300 0.042 0.000 1.001 198 D CA 1.583 55.609 54.000 0.044 0.000 0.841 198 D CB 0.202 41.012 40.800 0.017 0.000 0.949 198 D HN 0.454 nan 8.370 nan 0.000 0.446 199 A N 0.978 123.818 122.820 0.034 0.000 1.849 199 A HA -0.219 4.093 4.320 -0.013 0.000 0.217 199 A C 2.387 179.995 177.584 0.039 0.000 1.202 199 A CA 2.179 54.233 52.037 0.029 0.000 0.629 199 A CB -1.276 17.736 19.000 0.021 0.000 0.834 199 A HN 0.400 nan 8.150 nan 0.000 0.447 200 L N 0.151 121.410 121.223 0.061 0.000 1.997 200 L HA -0.223 4.109 4.340 -0.013 0.000 0.216 200 L C 2.313 179.207 176.870 0.040 0.000 1.074 200 L CA 2.265 57.139 54.840 0.057 0.000 0.763 200 L CB -0.549 41.562 42.059 0.087 0.000 0.890 200 L HN 0.495 nan 8.230 nan 0.000 0.434 201 I N -1.100 119.499 120.570 0.049 0.000 2.194 201 I HA -0.349 3.813 4.170 -0.013 0.000 0.246 201 I C 2.423 178.553 176.117 0.021 0.000 1.093 201 I CA 1.427 62.745 61.300 0.030 0.000 1.355 201 I CB -0.571 37.451 38.000 0.036 0.000 1.046 201 I HN 0.287 nan 8.210 nan 0.000 0.413 202 S N 0.713 116.427 115.700 0.023 0.000 2.351 202 S HA -0.184 4.278 4.470 -0.013 0.000 0.220 202 S C 2.002 176.610 174.600 0.013 0.000 1.035 202 S CA 1.248 59.458 58.200 0.016 0.000 1.031 202 S CB -0.207 63.002 63.200 0.015 0.000 0.928 202 S HN 0.328 nan 8.310 nan 0.000 0.433 203 K N 1.122 121.531 120.400 0.014 0.000 2.074 203 K HA -0.047 4.265 4.320 -0.013 0.000 0.209 203 K C 2.039 178.644 176.600 0.009 0.000 1.048 203 K CA 1.026 57.320 56.287 0.011 0.000 0.926 203 K CB -0.727 31.781 32.500 0.013 0.000 0.713 203 K HN 0.386 nan 8.250 nan 0.000 0.444 204 L N 0.389 121.618 121.223 0.009 0.000 2.217 204 L HA -0.085 4.247 4.340 -0.013 0.000 0.211 204 L C 1.947 178.819 176.870 0.004 0.000 1.107 204 L CA 0.750 55.593 54.840 0.005 0.000 0.783 204 L CB -0.158 41.902 42.059 0.002 0.000 0.919 204 L HN 0.072 nan 8.230 nan 0.000 0.442 205 L N -1.187 120.039 121.223 0.005 0.000 2.693 205 L HA 0.352 4.684 4.340 -0.013 0.000 0.235 205 L C 0.784 177.656 176.870 0.004 0.000 1.127 205 L CA -0.420 54.422 54.840 0.004 0.000 0.914 205 L CB 0.028 42.090 42.059 0.005 0.000 1.193 205 L HN 0.077 nan 8.230 nan 0.000 0.502 206 A N 0.000 122.823 122.820 0.005 0.000 2.254 206 A HA 0.000 4.312 4.320 -0.013 0.000 0.244 206 A CA 0.000 52.040 52.037 0.004 0.000 0.836 206 A CB 0.000 19.003 19.000 0.005 0.000 0.831 206 A HN 0.000 nan 8.150 nan 0.000 0.486