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 3l3s_1_I DATA FIRST_RESID 8 DATA SEQUENCE GLLGEVLSEG VLTLTLGRAP AHPLSRAXIA ALHDALRRAX GDDHVHVLVI DATA SEQUENCE HGPGRIFCAG HDLKEIGXXX XXXXEGRAFV TDLFEACSAL XLDLAHCPKP DATA SEQUENCE TIALVEGIAT AAGLQLXAAC DLAYASPAAR FCLPGVQNGG FXTTPAVAVS DATA SEQUENCE RVIGRRAVTE XALTGATYDA DWALAAGLIN RILPEAALAT HVADLAGALA DATA SEQUENCE ARNQAPLRRG LETLNRHLEL PLEQAYALAT PVXVEHFXDP G 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 8 G C 0.000 174.905 174.900 0.008 0.000 0.946 8 G CA 0.000 45.104 45.100 0.006 0.000 0.502 9 L N -0.041 121.188 121.223 0.010 0.000 2.042 9 L HA 0.273 4.613 4.340 -0.000 0.000 0.210 9 L C 1.255 178.126 176.870 0.002 0.000 1.076 9 L CA 1.659 56.506 54.840 0.011 0.000 0.749 9 L CB -0.771 41.297 42.059 0.014 0.000 0.893 9 L HN 0.238 nan 8.230 nan 0.000 0.432 10 L N -2.101 119.121 121.223 -0.002 0.000 2.376 10 L HA 0.619 4.959 4.340 -0.000 0.000 0.258 10 L C -0.337 176.528 176.870 -0.009 0.000 1.013 10 L CA -0.553 54.279 54.840 -0.012 0.000 0.822 10 L CB 2.364 44.419 42.059 -0.007 0.000 1.388 10 L HN 0.022 nan 8.230 nan 0.000 0.413 11 G N 0.987 109.778 108.800 -0.015 0.000 2.702 11 G HA2 0.579 4.539 3.960 -0.000 0.000 0.295 11 G HA3 0.579 4.539 3.960 -0.000 0.000 0.295 11 G C -1.340 173.559 174.900 -0.001 0.000 1.446 11 G CA -0.263 44.832 45.100 -0.007 0.000 0.983 11 G HN 0.586 nan 8.290 nan 0.000 0.520 12 E N 1.208 121.411 120.200 0.006 0.000 2.199 12 E HA 0.608 4.958 4.350 -0.000 0.000 0.265 12 E C -1.249 175.357 176.600 0.011 0.000 0.882 12 E CA -0.976 55.431 56.400 0.012 0.000 0.759 12 E CB 2.769 32.478 29.700 0.014 0.000 1.148 12 E HN 0.140 nan 8.360 nan 0.000 0.412 13 V N 3.846 123.768 119.914 0.014 0.000 2.483 13 V HA 0.257 4.377 4.120 -0.000 0.000 0.297 13 V C -0.840 175.256 176.094 0.004 0.000 1.027 13 V CA -0.900 61.405 62.300 0.008 0.000 0.855 13 V CB 1.510 33.341 31.823 0.012 0.000 0.995 13 V HN 0.674 nan 8.190 nan 0.000 0.424 14 L N 4.487 125.706 121.223 -0.007 0.000 2.282 14 L HA 0.826 5.166 4.340 -0.000 0.000 0.288 14 L C -0.051 176.801 176.870 -0.030 0.000 1.033 14 L CA 0.653 55.483 54.840 -0.017 0.000 0.807 14 L CB 1.620 43.666 42.059 -0.021 0.000 1.209 14 L HN 0.681 nan 8.230 nan 0.000 0.423 15 S N 3.794 119.473 115.700 -0.034 0.000 2.720 15 S HA 0.421 4.891 4.470 -0.000 0.000 0.278 15 S C -0.547 174.024 174.600 -0.048 0.000 1.172 15 S CA -0.413 57.764 58.200 -0.038 0.000 1.019 15 S CB 0.378 63.563 63.200 -0.024 0.000 1.049 15 S HN 0.783 nan 8.310 nan 0.000 0.483 16 E N 2.817 122.980 120.200 -0.061 0.000 2.360 16 E HA -0.221 4.129 4.350 -0.000 0.000 0.238 16 E C 0.814 177.352 176.600 -0.104 0.000 1.186 16 E CA 0.893 57.253 56.400 -0.066 0.000 0.719 16 E CB -1.625 28.053 29.700 -0.036 0.000 1.236 16 E HN 1.513 nan 8.360 nan 0.000 0.386 17 G N -1.602 107.087 108.800 -0.185 0.000 2.159 17 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.256 17 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.256 17 G C 0.201 175.033 174.900 -0.113 0.000 0.977 17 G CA 0.150 45.053 45.100 -0.327 0.000 0.652 17 G HN 0.453 nan 8.290 nan 0.000 0.531 18 V N 0.904 120.784 119.914 -0.056 0.000 2.409 18 V HA 0.674 4.794 4.120 -0.000 0.000 0.291 18 V C -0.051 176.041 176.094 -0.003 0.000 1.020 18 V CA -0.891 61.403 62.300 -0.011 0.000 0.848 18 V CB 1.682 33.501 31.823 -0.007 0.000 0.990 18 V HN 0.360 nan 8.190 nan 0.000 0.430 19 L N 5.156 126.388 121.223 0.015 0.000 2.265 19 L HA 0.605 4.945 4.340 -0.000 0.000 0.289 19 L C 0.318 177.208 176.870 0.034 0.000 1.033 19 L CA 0.595 55.449 54.840 0.022 0.000 0.814 19 L CB 1.587 43.663 42.059 0.030 0.000 1.203 19 L HN 0.692 nan 8.230 nan 0.000 0.423 20 T N 6.769 121.343 114.554 0.035 0.000 2.781 20 T HA 0.419 4.769 4.350 -0.000 0.000 0.305 20 T C 0.082 174.813 174.700 0.051 0.000 1.001 20 T CA -0.197 61.935 62.100 0.054 0.000 0.950 20 T CB 0.105 69.010 68.868 0.061 0.000 0.955 20 T HN 0.380 nan 8.240 nan 0.000 0.471 21 L N 4.373 125.627 121.223 0.053 0.000 2.302 21 L HA 0.275 4.615 4.340 -0.000 0.000 0.285 21 L C 0.499 177.374 176.870 0.008 0.000 1.090 21 L CA -0.482 54.374 54.840 0.026 0.000 0.866 21 L CB 0.024 42.095 42.059 0.021 0.000 1.244 21 L HN 0.559 nan 8.230 nan 0.000 0.435 22 T N 4.023 118.567 114.554 -0.017 0.000 2.727 22 T HA 0.364 4.714 4.350 -0.000 0.000 0.298 22 T C 0.175 174.781 174.700 -0.156 0.000 0.942 22 T CA -0.643 61.401 62.100 -0.094 0.000 0.997 22 T CB 0.678 69.504 68.868 -0.070 0.000 0.917 22 T HN 0.117 nan 8.240 nan 0.000 0.487 23 L N 3.566 124.613 121.223 -0.292 0.000 2.499 23 L HA 0.390 4.730 4.340 -0.000 0.000 0.273 23 L C 1.313 178.076 176.870 -0.179 0.000 1.195 23 L CA 0.574 55.236 54.840 -0.297 0.000 0.882 23 L CB -0.039 41.719 42.059 -0.503 0.000 1.133 23 L HN 0.795 nan 8.230 nan 0.000 0.483 24 G N 1.283 110.072 108.800 -0.017 0.000 2.582 24 G HA2 0.369 4.329 3.960 -0.000 0.000 0.232 24 G HA3 0.369 4.329 3.960 -0.000 0.000 0.232 24 G C 0.027 175.028 174.900 0.168 0.000 1.458 24 G CA -0.820 44.321 45.100 0.069 0.000 1.062 24 G HN 0.624 nan 8.290 nan 0.000 0.566 25 R N -1.566 118.976 120.500 0.070 0.000 3.322 25 R HA -0.114 4.226 4.340 -0.000 0.000 0.253 25 R C 0.545 176.810 176.300 -0.059 0.000 0.987 25 R CA 0.454 56.566 56.100 0.021 0.000 0.666 25 R CB -1.873 28.441 30.300 0.023 0.000 1.072 25 R HN 0.967 nan 8.270 nan 0.000 0.447 26 A N 1.011 123.773 122.820 -0.096 0.000 2.466 26 A HA 0.319 4.639 4.320 -0.000 0.000 0.238 26 A C -0.423 177.022 177.584 -0.233 0.000 1.074 26 A CA -0.333 51.519 52.037 -0.309 0.000 0.774 26 A CB 0.165 19.089 19.000 -0.127 0.000 1.015 26 A HN 0.425 nan 8.150 nan 0.000 0.498 27 P HA 0.142 nan 4.420 nan 0.000 0.245 27 P C 0.985 177.973 177.300 -0.521 0.000 1.203 27 P CA 1.011 63.872 63.100 -0.398 0.000 0.792 27 P CB 0.392 31.980 31.700 -0.187 0.000 0.997 28 A N 0.137 122.746 122.820 -0.352 0.000 2.016 28 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 28 A C 0.613 178.106 177.584 -0.152 0.000 1.162 28 A CA 0.417 52.331 52.037 -0.206 0.000 0.662 28 A CB -1.279 17.662 19.000 -0.099 0.000 0.812 28 A HN 0.289 nan 8.150 nan 0.000 0.450 29 H N -1.789 117.237 119.070 -0.073 0.000 2.591 29 H HA -0.096 4.459 4.556 -0.000 0.000 0.325 29 H C -2.446 172.829 175.328 -0.088 0.000 1.096 29 H CA 0.771 56.756 56.048 -0.104 0.000 1.108 29 H CB -2.205 27.449 29.762 -0.180 0.000 1.590 29 H HN 0.371 nan 8.280 nan 0.000 0.399 30 P HA 0.091 nan 4.420 nan 0.000 0.272 30 P C 0.810 178.129 177.300 0.032 0.000 1.230 30 P CA -0.324 62.796 63.100 0.032 0.000 0.788 30 P CB 0.855 32.579 31.700 0.041 0.000 0.949 31 L N 1.050 122.296 121.223 0.039 0.000 2.657 31 L HA 0.180 4.520 4.340 -0.000 0.000 0.239 31 L C 0.792 177.746 176.870 0.140 0.000 1.215 31 L CA -0.320 54.548 54.840 0.046 0.000 1.161 31 L CB -0.503 41.526 42.059 -0.049 0.000 1.436 31 L HN 0.433 nan 8.230 nan 0.000 0.414 32 S N -0.796 114.967 115.700 0.106 0.000 2.617 32 S HA 0.121 4.591 4.470 -0.000 0.000 0.259 32 S C 1.156 175.814 174.600 0.097 0.000 1.301 32 S CA -0.593 57.678 58.200 0.119 0.000 0.984 32 S CB 1.330 64.588 63.200 0.097 0.000 0.954 32 S HN 0.480 nan 8.310 nan 0.000 0.572 33 R N 0.855 121.419 120.500 0.106 0.000 2.120 33 R HA 0.123 4.463 4.340 -0.000 0.000 0.234 33 R C 1.036 177.375 176.300 0.065 0.000 1.123 33 R CA 1.278 57.414 56.100 0.059 0.000 0.975 33 R CB -1.406 28.960 30.300 0.111 0.000 0.866 33 R HN 0.828 nan 8.270 nan 0.000 0.446 37 A N 1.129 123.998 122.820 0.081 0.000 1.930 37 A HA 0.078 4.398 4.320 -0.000 0.000 0.217 37 A C 2.311 179.944 177.584 0.082 0.000 1.175 37 A CA 2.135 54.225 52.037 0.088 0.000 0.627 37 A CB -0.507 18.525 19.000 0.054 0.000 0.815 37 A HN 0.440 nan 8.150 nan 0.000 0.443 38 A N -0.327 122.529 122.820 0.059 0.000 1.873 38 A HA 0.031 4.351 4.320 -0.000 0.000 0.215 38 A C 2.137 179.753 177.584 0.054 0.000 1.186 38 A CA 1.372 53.437 52.037 0.045 0.000 0.616 38 A CB -0.552 18.465 19.000 0.028 0.000 0.823 38 A HN 0.443 nan 8.150 nan 0.000 0.442 39 L N -1.568 119.685 121.223 0.051 0.000 2.141 39 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 39 L C 2.680 179.606 176.870 0.093 0.000 1.094 39 L CA 1.182 56.048 54.840 0.043 0.000 0.763 39 L CB -0.460 41.603 42.059 0.006 0.000 0.908 39 L HN 0.483 nan 8.230 nan 0.000 0.437 40 H N 0.145 119.223 119.070 0.012 0.000 2.363 40 H HA -0.117 4.439 4.556 -0.000 0.000 0.301 40 H C 1.792 177.130 175.328 0.016 0.000 1.074 40 H CA 1.259 57.316 56.048 0.015 0.000 1.354 40 H CB 0.099 29.870 29.762 0.015 0.000 1.397 40 H HN 0.246 nan 8.280 nan 0.000 0.516 41 D N 0.012 120.488 120.400 0.128 0.000 2.178 41 D HA -0.070 4.570 4.640 -0.000 0.000 0.202 41 D C 2.036 178.370 176.300 0.057 0.000 0.974 41 D CA 1.116 55.145 54.000 0.048 0.000 0.841 41 D CB -0.141 40.677 40.800 0.030 0.000 0.953 41 D HN 0.420 nan 8.370 nan 0.000 0.478 42 A N 0.503 123.364 122.820 0.068 0.000 2.014 42 A HA -0.016 4.304 4.320 -0.000 0.000 0.218 42 A C 2.222 179.846 177.584 0.067 0.000 1.163 42 A CA 0.419 52.490 52.037 0.056 0.000 0.652 42 A CB -0.392 18.635 19.000 0.044 0.000 0.808 42 A HN 0.197 nan 8.150 nan 0.000 0.449 43 L N -1.155 120.126 121.223 0.097 0.000 2.095 43 L HA -0.044 4.296 4.340 -0.000 0.000 0.204 43 L C 2.744 179.677 176.870 0.104 0.000 1.080 43 L CA 0.837 55.740 54.840 0.104 0.000 0.759 43 L CB -0.280 41.856 42.059 0.129 0.000 0.914 43 L HN 0.359 nan 8.230 nan 0.000 0.439 44 R N -0.601 119.965 120.500 0.110 0.000 2.120 44 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 44 R C 0.871 177.198 176.300 0.045 0.000 1.123 44 R CA 0.675 56.813 56.100 0.064 0.000 0.975 44 R CB -0.065 30.242 30.300 0.011 0.000 0.866 44 R HN 0.343 nan 8.270 nan 0.000 0.446 45 R N -0.080 120.447 120.500 0.045 0.000 2.541 45 R HA 0.452 4.792 4.340 -0.000 0.000 0.263 45 R C 0.140 176.470 176.300 0.049 0.000 1.112 45 R CA 0.176 56.300 56.100 0.040 0.000 1.170 45 R CB 0.829 31.151 30.300 0.036 0.000 1.167 45 R HN 0.194 nan 8.270 nan 0.000 0.582 49 D N 1.491 121.909 120.400 0.031 0.000 2.336 49 D HA 0.301 4.940 4.640 -0.000 0.000 0.249 49 D C 0.540 176.848 176.300 0.014 0.000 1.213 49 D CA -0.384 53.635 54.000 0.031 0.000 0.870 49 D CB 1.183 42.021 40.800 0.064 0.000 1.076 49 D HN -0.041 nan 8.370 nan 0.000 0.483 50 D N 1.890 122.247 120.400 -0.071 0.000 2.309 50 D HA -0.147 4.493 4.640 -0.000 0.000 0.212 50 D C 1.246 177.506 176.300 -0.066 0.000 0.968 50 D CA 0.871 54.810 54.000 -0.100 0.000 0.882 50 D CB 0.172 40.852 40.800 -0.199 0.000 0.918 50 D HN 0.569 nan 8.370 nan 0.000 0.503 51 H N -0.802 118.303 119.070 0.059 0.000 2.548 51 H HA 0.112 4.668 4.556 -0.000 0.000 0.268 51 H C 0.235 175.469 175.328 -0.157 0.000 0.975 51 H CA 0.189 56.207 56.048 -0.050 0.000 1.195 51 H CB 0.477 30.210 29.762 -0.050 0.000 1.397 51 H HN -0.050 nan 8.280 nan 0.000 0.572 52 V N 1.925 121.886 119.914 0.077 0.000 2.333 52 V HA 0.081 4.201 4.120 -0.000 0.000 0.274 52 V C 0.623 176.828 176.094 0.186 0.000 1.028 52 V CA -0.158 62.175 62.300 0.055 0.000 0.851 52 V CB 1.068 32.932 31.823 0.067 0.000 1.000 52 V HN 0.440 nan 8.190 nan 0.000 0.456 53 H N 2.566 121.655 119.070 0.033 0.000 2.506 53 H HA 0.361 4.917 4.556 -0.000 0.000 0.289 53 H C -0.017 175.322 175.328 0.019 0.000 1.009 53 H CA 0.095 56.155 56.048 0.019 0.000 1.303 53 H CB 1.294 31.065 29.762 0.015 0.000 1.453 53 H HN 0.436 nan 8.280 nan 0.000 0.526 54 V N 2.496 122.492 119.914 0.137 0.000 2.841 54 V HA 0.202 4.322 4.120 -0.000 0.000 0.310 54 V C -0.870 175.262 176.094 0.063 0.000 1.090 54 V CA -0.836 61.514 62.300 0.084 0.000 0.930 54 V CB 3.138 35.001 31.823 0.068 0.000 1.014 54 V HN 0.161 nan 8.190 nan 0.000 0.425 55 L N 4.074 125.333 121.223 0.061 0.000 2.317 55 L HA 0.677 5.017 4.340 -0.000 0.000 0.281 55 L C -0.567 176.342 176.870 0.065 0.000 1.024 55 L CA -0.543 54.333 54.840 0.059 0.000 0.810 55 L CB 1.822 43.916 42.059 0.059 0.000 1.240 55 L HN 0.399 nan 8.230 nan 0.000 0.427 56 V N 4.710 124.665 119.914 0.068 0.000 2.443 56 V HA 0.384 4.503 4.120 -0.000 0.000 0.293 56 V C -0.125 176.035 176.094 0.110 0.000 1.021 56 V CA -0.500 61.851 62.300 0.085 0.000 0.848 56 V CB 2.148 34.009 31.823 0.063 0.000 0.998 56 V HN 0.460 nan 8.190 nan 0.000 0.424 57 I N 5.044 125.702 120.570 0.147 0.000 2.304 57 I HA 0.428 4.598 4.170 -0.000 0.000 0.291 57 I C -0.186 176.109 176.117 0.297 0.000 1.018 57 I CA 0.034 61.436 61.300 0.170 0.000 1.260 57 I CB 0.726 38.829 38.000 0.172 0.000 1.390 57 I HN 0.584 nan 8.210 nan 0.000 0.475 58 H N 4.920 124.034 119.070 0.075 0.000 2.547 58 H HA 0.728 5.284 4.556 -0.000 0.000 0.342 58 H C -0.282 174.970 175.328 -0.128 0.000 1.048 58 H CA -1.408 54.696 56.048 0.094 0.000 1.204 58 H CB 1.783 31.579 29.762 0.056 0.000 1.493 58 H HN 0.575 nan 8.280 nan 0.000 0.511 59 G N 6.570 115.342 108.800 -0.047 0.000 3.039 59 G HA2 0.281 4.241 3.960 -0.000 0.000 0.329 59 G HA3 0.281 4.241 3.960 -0.000 0.000 0.329 59 G C -2.914 171.869 174.900 -0.194 0.000 1.361 59 G CA -1.445 43.315 45.100 -0.566 0.000 1.088 59 G HN 0.445 nan 8.290 nan 0.000 0.501 60 P HA 0.408 nan 4.420 nan 0.000 0.269 60 P C 0.855 178.253 177.300 0.163 0.000 1.215 60 P CA 0.944 63.992 63.100 -0.088 0.000 0.780 60 P CB 1.615 33.179 31.700 -0.225 0.000 0.898 61 G N 2.528 111.404 108.800 0.126 0.000 2.627 61 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.214 61 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.214 61 G C 0.814 175.767 174.900 0.089 0.000 1.331 61 G CA 0.067 45.221 45.100 0.090 0.000 0.891 61 G HN 0.696 nan 8.290 nan 0.000 0.539 62 R N -0.548 119.979 120.500 0.045 0.000 2.285 62 R HA 0.212 4.552 4.340 -0.000 0.000 0.213 62 R C 0.994 177.316 176.300 0.036 0.000 1.068 62 R CA 1.362 57.480 56.100 0.030 0.000 1.004 62 R CB -0.123 30.179 30.300 0.005 0.000 0.873 62 R HN 0.497 nan 8.270 nan 0.000 0.467 63 I N 0.508 121.114 120.570 0.060 0.000 2.466 63 I HA 0.173 4.343 4.170 -0.000 0.000 0.289 63 I C -0.039 176.209 176.117 0.218 0.000 1.026 63 I CA -0.987 60.365 61.300 0.087 0.000 1.078 63 I CB 1.825 39.833 38.000 0.013 0.000 1.249 63 I HN -0.133 nan 8.210 nan 0.000 0.429 64 F N 5.657 125.651 119.950 0.074 0.000 2.118 64 F HA 0.190 4.716 4.527 -0.000 0.000 0.293 64 F C 0.671 176.549 175.800 0.129 0.000 1.102 64 F CA 0.298 58.352 58.000 0.090 0.000 1.247 64 F CB 0.389 39.409 39.000 0.034 0.000 1.017 64 F HN 0.489 nan 8.300 nan 0.000 0.475 65 C N 0.019 119.348 119.300 0.049 0.000 3.146 65 C HA 0.620 5.080 4.460 -0.000 0.000 0.405 65 C C 0.881 175.903 174.990 0.053 0.000 1.012 65 C CA -0.400 58.596 59.018 -0.036 0.000 1.217 65 C CB 0.406 28.020 27.740 -0.210 0.000 1.599 65 C HN 0.622 nan 8.230 nan 0.000 0.567 66 A N 2.822 125.659 122.820 0.027 0.000 2.169 66 A HA 0.552 4.872 4.320 -0.000 0.000 0.212 66 A C 1.361 178.961 177.584 0.027 0.000 1.153 66 A CA 1.292 53.346 52.037 0.028 0.000 0.756 66 A CB -0.858 18.151 19.000 0.017 0.000 0.813 66 A HN 2.807 nan 8.150 nan 0.000 0.471 67 G N 0.385 109.182 108.800 -0.004 0.000 3.273 67 G HA2 0.054 4.014 3.960 -0.000 0.000 0.325 67 G HA3 0.054 4.014 3.960 -0.000 0.000 0.325 67 G C -0.263 174.637 174.900 0.000 0.000 0.960 67 G CA -0.058 45.000 45.100 -0.070 0.000 0.808 67 G HN 1.347 nan 8.290 nan 0.000 0.387 68 H N -0.335 118.785 119.070 0.083 0.000 4.036 68 H HA -0.120 4.436 4.556 -0.000 0.000 0.272 68 H C 0.222 175.597 175.328 0.077 0.000 0.657 68 H CA 1.114 57.218 56.048 0.094 0.000 0.775 68 H CB 0.034 29.892 29.762 0.161 0.000 1.255 68 H HN 0.831 nan 8.280 nan 0.000 0.307 69 D N 3.692 124.219 120.400 0.211 0.000 2.338 69 D HA 0.113 4.753 4.640 -0.000 0.000 0.255 69 D C 0.490 176.872 176.300 0.136 0.000 1.237 69 D CA -0.432 53.649 54.000 0.135 0.000 0.883 69 D CB 0.402 41.269 40.800 0.112 0.000 1.087 69 D HN 0.312 nan 8.370 nan 0.000 0.485 70 L N 5.581 126.870 121.223 0.110 0.000 2.400 70 L HA 0.025 4.365 4.340 -0.000 0.000 0.262 70 L C 0.642 177.553 176.870 0.068 0.000 1.309 70 L CA 0.175 55.073 54.840 0.097 0.000 1.186 70 L CB -0.521 41.587 42.059 0.081 0.000 1.375 70 L HN 0.247 nan 8.230 nan 0.000 0.433 71 K N 1.269 121.714 120.400 0.076 0.000 2.646 71 K HA 0.337 4.657 4.320 -0.000 0.000 0.210 71 K C -0.528 176.081 176.600 0.015 0.000 1.020 71 K CA -0.598 55.706 56.287 0.027 0.000 1.040 71 K CB 1.275 33.779 32.500 0.007 0.000 1.253 71 K HN 0.145 nan 8.250 nan 0.000 0.532 72 E N 4.132 124.342 120.200 0.017 0.000 2.217 72 E HA 0.122 4.472 4.350 -0.000 0.000 0.279 72 E C -0.491 176.069 176.600 -0.066 0.000 1.068 72 E CA -0.510 55.900 56.400 0.016 0.000 0.882 72 E CB 0.635 30.359 29.700 0.040 0.000 1.039 72 E HN 0.559 nan 8.360 nan 0.000 0.418 73 I N 5.229 125.711 120.570 -0.147 0.000 2.436 73 I HA 0.200 4.370 4.170 -0.000 0.000 0.289 73 I C 0.951 177.005 176.117 -0.104 0.000 1.083 73 I CA 0.518 61.687 61.300 -0.219 0.000 1.372 73 I CB 0.134 37.856 38.000 -0.463 0.000 1.408 73 I HN 0.856 nan 8.210 nan 0.000 0.516 83 G N 1.957 110.781 108.800 0.040 0.000 2.212 83 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.255 83 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.255 83 G C 0.618 175.576 174.900 0.097 0.000 1.062 83 G CA 0.908 46.045 45.100 0.062 0.000 0.815 83 G HN 0.398 nan 8.290 nan 0.000 0.497 84 R N -1.256 119.289 120.500 0.076 0.000 2.254 84 R HA 0.599 4.939 4.340 -0.000 0.000 0.195 84 R C 2.488 178.823 176.300 0.059 0.000 0.957 84 R CA 1.198 57.340 56.100 0.070 0.000 1.024 84 R CB -0.127 30.207 30.300 0.057 0.000 0.952 84 R HN 0.662 nan 8.270 nan 0.000 0.484 85 A N 1.393 124.254 122.820 0.069 0.000 1.898 85 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 85 A C 1.864 179.487 177.584 0.066 0.000 1.181 85 A CA 1.040 53.113 52.037 0.059 0.000 0.620 85 A CB -0.617 18.421 19.000 0.063 0.000 0.819 85 A HN 0.459 nan 8.150 nan 0.000 0.442 86 F N 0.254 120.170 119.950 -0.057 0.000 2.084 86 F HA -0.085 4.442 4.527 0.000 0.000 0.296 86 F C 2.251 177.953 175.800 -0.163 0.000 1.111 86 F CA 1.797 59.741 58.000 -0.093 0.000 1.224 86 F CB -0.504 38.443 39.000 -0.088 0.000 0.991 86 F HN 0.013 nan 8.300 nan 0.000 0.471 87 V N 0.086 119.862 119.914 -0.230 0.000 2.407 87 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 87 V C 2.285 178.145 176.094 -0.390 0.000 1.055 87 V CA 2.523 64.550 62.300 -0.455 0.000 1.049 87 V CB -0.788 30.976 31.823 -0.099 0.000 0.662 87 V HN 0.499 nan 8.190 nan 0.000 0.455 88 T N -0.934 113.538 114.554 -0.135 0.000 2.867 88 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 88 T C 1.610 176.250 174.700 -0.099 0.000 1.057 88 T CA 1.695 63.775 62.100 -0.034 0.000 1.136 88 T CB -0.253 68.621 68.868 0.010 0.000 0.874 88 T HN 0.660 nan 8.240 nan 0.000 0.466 89 D N 0.346 120.632 120.400 -0.189 0.000 2.162 89 D HA -0.016 4.624 4.640 -0.000 0.000 0.203 89 D C 1.986 178.110 176.300 -0.293 0.000 0.967 89 D CA 0.301 54.191 54.000 -0.184 0.000 0.840 89 D CB -0.180 40.530 40.800 -0.150 0.000 0.972 89 D HN 0.131 nan 8.370 nan 0.000 0.482 90 L N -0.287 120.582 121.223 -0.590 0.000 1.970 90 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 90 L C 1.733 178.334 176.870 -0.448 0.000 1.071 90 L CA 1.749 56.154 54.840 -0.725 0.000 0.751 90 L CB -0.848 40.437 42.059 -1.290 0.000 0.889 90 L HN 0.054 nan 8.230 nan 0.000 0.432 91 F N -0.056 119.772 119.950 -0.203 0.000 2.234 91 F HA -0.084 4.443 4.527 0.000 0.000 0.299 91 F C 2.524 178.302 175.800 -0.037 0.000 1.087 91 F CA 1.170 59.111 58.000 -0.098 0.000 1.340 91 F CB -0.926 38.018 39.000 -0.093 0.000 1.031 91 F HN 0.195 nan 8.300 nan 0.000 0.500 92 E N 0.238 120.496 120.200 0.097 0.000 2.106 92 E HA -0.111 4.238 4.350 -0.000 0.000 0.192 92 E C 2.337 178.975 176.600 0.063 0.000 0.984 92 E CA 1.202 57.643 56.400 0.068 0.000 0.806 92 E CB -0.275 29.442 29.700 0.029 0.000 0.750 92 E HN 0.252 nan 8.360 nan 0.000 0.458 93 A N -0.235 122.606 122.820 0.035 0.000 1.968 93 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 93 A C 2.378 180.008 177.584 0.076 0.000 1.169 93 A CA 1.193 53.267 52.037 0.063 0.000 0.638 93 A CB -0.923 18.090 19.000 0.021 0.000 0.812 93 A HN 0.516 nan 8.150 nan 0.000 0.446 94 C N -0.783 118.573 119.300 0.094 0.000 2.476 94 C HA -0.017 4.443 4.460 -0.000 0.000 0.278 94 C C 3.005 178.035 174.990 0.067 0.000 1.274 94 C CA 1.614 60.705 59.018 0.121 0.000 1.713 94 C CB -1.130 26.793 27.740 0.305 0.000 2.039 94 C HN 0.518 nan 8.230 nan 0.000 0.484 95 S N 0.702 116.454 115.700 0.088 0.000 2.399 95 S HA -0.042 4.428 4.470 -0.000 0.000 0.231 95 S C 2.103 176.714 174.600 0.017 0.000 1.022 95 S CA 1.301 59.530 58.200 0.049 0.000 0.983 95 S CB -0.416 62.821 63.200 0.063 0.000 0.803 95 S HN 0.829 nan 8.310 nan 0.000 0.480 96 A N 0.930 123.773 122.820 0.039 0.000 1.929 96 A HA 0.141 4.461 4.320 -0.000 0.000 0.216 96 A C 1.146 178.685 177.584 -0.076 0.000 1.176 96 A CA 0.562 52.643 52.037 0.072 0.000 0.628 96 A CB -0.461 18.655 19.000 0.194 0.000 0.816 96 A HN 0.414 nan 8.150 nan 0.000 0.444 100 D N 0.702 121.070 120.400 -0.053 0.000 2.219 100 D HA -0.116 4.524 4.640 -0.000 0.000 0.205 100 D C 1.777 178.074 176.300 -0.005 0.000 0.970 100 D CA 1.375 55.383 54.000 0.015 0.000 0.851 100 D CB 0.554 41.404 40.800 0.084 0.000 0.943 100 D HN 0.154 nan 8.370 nan 0.000 0.488 101 L N 0.688 121.875 121.223 -0.060 0.000 2.131 101 L HA 0.060 4.400 4.340 -0.000 0.000 0.206 101 L C 2.137 178.986 176.870 -0.035 0.000 1.087 101 L CA 1.100 55.917 54.840 -0.038 0.000 0.767 101 L CB -0.303 41.726 42.059 -0.050 0.000 0.917 101 L HN -0.131 nan 8.230 nan 0.000 0.441 102 A N -1.919 120.841 122.820 -0.100 0.000 1.970 102 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 102 A C 1.486 179.061 177.584 -0.016 0.000 1.170 102 A CA 1.065 53.028 52.037 -0.123 0.000 0.645 102 A CB -0.612 18.232 19.000 -0.260 0.000 0.816 102 A HN 0.575 nan 8.150 nan 0.000 0.447 103 H N -1.657 117.411 119.070 -0.003 0.000 2.520 103 H HA 0.161 4.717 4.556 -0.000 0.000 0.284 103 H C 0.144 175.476 175.328 0.007 0.000 1.037 103 H CA -1.231 54.816 56.048 -0.002 0.000 1.168 103 H CB -0.727 29.037 29.762 0.002 0.000 1.497 103 H HN 0.387 nan 8.280 nan 0.000 0.547 104 C N 3.314 122.682 119.300 0.113 0.000 2.627 104 C HA 0.130 4.590 4.460 -0.000 0.000 0.404 104 C C -0.727 174.301 174.990 0.063 0.000 1.340 104 C CA -1.288 57.777 59.018 0.077 0.000 1.758 104 C CB 0.450 28.224 27.740 0.057 0.000 2.501 104 C HN 0.266 nan 8.230 nan 0.000 0.588 105 P HA -0.080 nan 4.420 nan 0.000 0.220 105 P C -0.231 177.088 177.300 0.032 0.000 1.148 105 P CA 1.343 64.465 63.100 0.037 0.000 0.803 105 P CB 0.026 31.745 31.700 0.031 0.000 0.782 106 K N 0.447 120.870 120.400 0.040 0.000 2.258 106 K HA 0.264 4.584 4.320 -0.000 0.000 0.284 106 K C -2.442 174.185 176.600 0.044 0.000 1.051 106 K CA -2.243 54.070 56.287 0.043 0.000 0.923 106 K CB -0.012 32.522 32.500 0.056 0.000 1.046 106 K HN -0.063 nan 8.250 nan 0.000 0.474 107 P HA -0.085 nan 4.420 nan 0.000 0.262 107 P C -0.720 176.610 177.300 0.050 0.000 1.182 107 P CA 0.330 63.455 63.100 0.042 0.000 0.761 107 P CB 0.323 32.047 31.700 0.041 0.000 0.795 108 T N 1.872 116.455 114.554 0.048 0.000 2.791 108 T HA 0.689 5.039 4.350 -0.000 0.000 0.288 108 T C -0.177 174.559 174.700 0.060 0.000 0.999 108 T CA -0.709 61.423 62.100 0.054 0.000 0.952 108 T CB 0.206 69.102 68.868 0.046 0.000 0.938 108 T HN 0.092 nan 8.240 nan 0.000 0.444 109 I N 2.365 122.984 120.570 0.081 0.000 2.493 109 I HA 0.699 4.869 4.170 -0.000 0.000 0.298 109 I C 0.244 176.431 176.117 0.116 0.000 0.998 109 I CA -1.331 60.033 61.300 0.106 0.000 1.137 109 I CB 1.884 39.975 38.000 0.152 0.000 1.310 109 I HN 0.843 nan 8.210 nan 0.000 0.445 110 A N 5.803 128.682 122.820 0.097 0.000 2.331 110 A HA 0.715 5.035 4.320 -0.000 0.000 0.320 110 A C -1.126 176.509 177.584 0.085 0.000 1.138 110 A CA -0.458 51.640 52.037 0.102 0.000 0.790 110 A CB 1.209 20.209 19.000 0.000 0.000 1.206 110 A HN 0.564 nan 8.150 nan 0.000 0.470 111 L N 4.136 125.449 121.223 0.149 0.000 2.283 111 L HA 0.535 4.875 4.340 -0.000 0.000 0.281 111 L C -0.920 176.037 176.870 0.144 0.000 1.033 111 L CA -0.165 54.738 54.840 0.105 0.000 0.848 111 L CB 1.034 43.060 42.059 -0.056 0.000 1.226 111 L HN 0.375 nan 8.230 nan 0.000 0.429 112 V N 5.528 125.430 119.914 -0.021 0.000 2.328 112 V HA 0.361 4.480 4.120 -0.000 0.000 0.278 112 V C 0.635 176.760 176.094 0.051 0.000 1.021 112 V CA -0.346 61.893 62.300 -0.101 0.000 0.838 112 V CB 1.025 32.647 31.823 -0.336 0.000 0.999 112 V HN 0.814 nan 8.190 nan 0.000 0.447 113 E N 3.201 123.485 120.200 0.140 0.000 2.583 113 E HA 0.514 4.864 4.350 -0.000 0.000 0.213 113 E C 0.687 177.330 176.600 0.071 0.000 0.989 113 E CA 0.174 56.641 56.400 0.112 0.000 0.991 113 E CB 1.318 31.113 29.700 0.160 0.000 1.040 113 E HN 0.697 nan 8.360 nan 0.000 0.481 114 G N 1.140 109.969 108.800 0.048 0.000 2.871 114 G HA2 0.390 4.350 3.960 -0.000 0.000 0.282 114 G HA3 0.390 4.350 3.960 -0.000 0.000 0.282 114 G C -1.511 173.338 174.900 -0.085 0.000 1.212 114 G CA -0.994 44.110 45.100 0.006 0.000 0.812 114 G HN 0.149 nan 8.290 nan 0.000 0.547 115 I N 1.385 121.925 120.570 -0.049 0.000 2.396 115 I HA 0.569 4.739 4.170 -0.000 0.000 0.289 115 I C 0.287 176.410 176.117 0.011 0.000 1.056 115 I CA -0.538 60.706 61.300 -0.094 0.000 1.365 115 I CB 0.956 38.916 38.000 -0.067 0.000 1.407 115 I HN 0.509 nan 8.210 nan 0.000 0.509 116 A N 5.973 128.762 122.820 -0.051 0.000 2.277 116 A HA 0.558 4.878 4.320 -0.000 0.000 0.318 116 A C -0.237 177.412 177.584 0.108 0.000 1.339 116 A CA -0.392 51.727 52.037 0.138 0.000 0.875 116 A CB 0.902 19.972 19.000 0.117 0.000 1.158 116 A HN 0.683 nan 8.150 nan 0.000 0.514 117 T N 1.616 116.234 114.554 0.106 0.000 2.908 117 T HA 0.656 5.006 4.350 -0.000 0.000 0.290 117 T C 0.794 175.533 174.700 0.064 0.000 1.034 117 T CA 1.090 63.236 62.100 0.076 0.000 1.010 117 T CB 1.069 69.962 68.868 0.041 0.000 1.068 117 T HN 2.461 nan 8.240 nan 0.000 0.481 118 A N 2.928 125.778 122.820 0.050 0.000 5.236 118 A HA -0.190 4.130 4.320 -0.000 0.000 0.326 118 A C 1.944 179.535 177.584 0.011 0.000 1.825 118 A CA 1.900 53.955 52.037 0.030 0.000 0.710 118 A CB -2.168 16.857 19.000 0.041 0.000 1.383 118 A HN 2.056 nan 8.150 nan 0.000 0.386 119 A N -0.625 122.159 122.820 -0.059 0.000 2.209 119 A HA 0.383 4.703 4.320 -0.000 0.000 0.212 119 A C 2.381 179.928 177.584 -0.061 0.000 1.158 119 A CA 1.908 53.861 52.037 -0.140 0.000 0.742 119 A CB -1.230 17.458 19.000 -0.519 0.000 0.790 119 A HN 2.219 nan 8.150 nan 0.000 0.472 120 G N -0.784 108.021 108.800 0.008 0.000 2.494 120 G HA2 0.054 4.014 3.960 -0.000 0.000 0.216 120 G HA3 0.054 4.014 3.960 -0.000 0.000 0.216 120 G C 1.270 176.310 174.900 0.232 0.000 1.140 120 G CA 0.887 46.053 45.100 0.110 0.000 0.801 120 G HN 0.435 nan 8.290 nan 0.000 0.536 121 L N 0.080 121.398 121.223 0.159 0.000 2.375 121 L HA 0.256 4.596 4.340 -0.000 0.000 0.215 121 L C 2.559 179.496 176.870 0.112 0.000 1.108 121 L CA 1.302 56.243 54.840 0.168 0.000 0.830 121 L CB -0.149 42.005 42.059 0.159 0.000 0.959 121 L HN 0.330 nan 8.230 nan 0.000 0.457 122 Q N -0.726 119.119 119.800 0.075 0.000 2.083 122 Q HA -0.103 4.237 4.340 -0.000 0.000 0.198 122 Q C 1.140 177.171 176.000 0.051 0.000 0.969 122 Q CA 0.605 56.432 55.803 0.040 0.000 0.838 122 Q CB -0.032 28.714 28.738 0.013 0.000 0.900 122 Q HN 0.396 nan 8.270 nan 0.000 0.436 126 A N -0.530 122.284 122.820 -0.010 0.000 2.167 126 A HA 0.336 4.656 4.320 -0.000 0.000 0.214 126 A C 0.957 178.531 177.584 -0.018 0.000 1.151 126 A CA 0.940 52.960 52.037 -0.027 0.000 0.735 126 A CB -0.839 18.140 19.000 -0.035 0.000 0.802 126 A HN 0.684 nan 8.150 nan 0.000 0.467 127 C N 0.730 120.029 119.300 -0.001 0.000 2.539 127 C HA 0.197 4.657 4.460 -0.000 0.000 0.392 127 C C 1.399 176.379 174.990 -0.017 0.000 1.269 127 C CA -0.604 58.418 59.018 0.006 0.000 2.250 127 C CB 0.336 28.093 27.740 0.029 0.000 2.584 127 C HN 0.599 nan 8.230 nan 0.000 0.589 128 D N 0.785 121.181 120.400 -0.006 0.000 2.117 128 D HA -0.026 4.614 4.640 -0.000 0.000 0.197 128 D C 0.234 176.508 176.300 -0.044 0.000 0.987 128 D CA 1.460 55.451 54.000 -0.016 0.000 0.829 128 D CB 0.175 40.979 40.800 0.006 0.000 0.961 128 D HN 0.462 nan 8.370 nan 0.000 0.460 129 L N -0.277 120.921 121.223 -0.043 0.000 2.381 129 L HA 0.641 4.981 4.340 -0.000 0.000 0.268 129 L C -0.751 176.001 176.870 -0.197 0.000 0.997 129 L CA -0.918 53.847 54.840 -0.125 0.000 0.818 129 L CB 2.447 44.514 42.059 0.013 0.000 1.310 129 L HN -0.203 nan 8.230 nan 0.000 0.416 130 A N 2.207 124.762 122.820 -0.442 0.000 2.408 130 A HA 0.794 5.113 4.320 -0.000 0.000 0.295 130 A C -1.902 175.307 177.584 -0.625 0.000 1.040 130 A CA -0.332 51.484 52.037 -0.369 0.000 0.707 130 A CB 1.019 19.874 19.000 -0.241 0.000 1.235 130 A HN 0.538 nan 8.150 nan 0.000 0.418 131 Y N 0.697 120.994 120.300 -0.004 0.000 2.409 131 Y HA 0.722 5.272 4.550 0.000 0.000 0.343 131 Y C 0.472 176.385 175.900 0.023 0.000 0.973 131 Y CA -0.207 57.906 58.100 0.021 0.000 1.064 131 Y CB 2.440 40.940 38.460 0.066 0.000 1.207 131 Y HN 0.986 nan 8.280 nan 0.000 0.452 132 A N 1.220 124.145 122.820 0.175 0.000 2.479 132 A HA 0.814 5.134 4.320 -0.000 0.000 0.296 132 A C -0.672 176.990 177.584 0.130 0.000 1.121 132 A CA -0.721 51.408 52.037 0.154 0.000 0.743 132 A CB 1.165 20.315 19.000 0.250 0.000 1.323 132 A HN 0.719 nan 8.150 nan 0.000 0.415 133 S N 0.785 116.546 115.700 0.103 0.000 2.617 133 S HA 0.576 5.045 4.470 -0.000 0.000 0.283 133 S C -1.730 172.920 174.600 0.083 0.000 1.189 133 S CA -0.997 57.249 58.200 0.077 0.000 1.036 133 S CB 1.192 64.430 63.200 0.063 0.000 1.014 133 S HN 0.497 nan 8.310 nan 0.000 0.522 134 P HA -0.103 nan 4.420 nan 0.000 0.220 134 P C 1.008 178.348 177.300 0.066 0.000 1.144 134 P CA 1.466 64.611 63.100 0.075 0.000 0.800 134 P CB -0.228 31.505 31.700 0.055 0.000 0.772 135 A N -0.510 122.336 122.820 0.043 0.000 2.251 135 A HA 0.396 4.716 4.320 -0.000 0.000 0.209 135 A C 1.339 178.911 177.584 -0.021 0.000 1.187 135 A CA 0.193 52.241 52.037 0.018 0.000 0.823 135 A CB -0.712 18.297 19.000 0.015 0.000 0.846 135 A HN 0.253 nan 8.150 nan 0.000 0.486 136 A N 0.799 123.600 122.820 -0.032 0.000 2.492 136 A HA 0.503 4.823 4.320 -0.000 0.000 0.254 136 A C 0.416 177.760 177.584 -0.401 0.000 1.091 136 A CA -0.143 51.767 52.037 -0.212 0.000 0.768 136 A CB -0.007 18.881 19.000 -0.188 0.000 1.028 136 A HN 0.536 nan 8.150 nan 0.000 0.498 137 R N 1.128 121.308 120.500 -0.534 0.000 2.589 137 R HA 0.621 4.961 4.340 -0.000 0.000 0.293 137 R C -1.619 174.254 176.300 -0.711 0.000 0.963 137 R CA -0.274 55.566 56.100 -0.433 0.000 0.905 137 R CB 1.546 31.746 30.300 -0.167 0.000 1.144 137 R HN 0.645 nan 8.270 nan 0.000 0.459 138 F N 0.913 120.919 119.950 0.092 0.000 2.507 138 F HA 0.566 5.093 4.527 -0.000 0.000 0.325 138 F C -0.003 175.875 175.800 0.130 0.000 1.116 138 F CA -0.842 57.224 58.000 0.110 0.000 0.930 138 F CB 1.872 40.958 39.000 0.143 0.000 1.146 138 F HN 0.391 nan 8.300 nan 0.000 0.447 139 C N 4.155 123.589 119.300 0.223 0.000 3.285 139 C HA 0.756 5.216 4.460 -0.000 0.000 0.325 139 C C -1.594 173.455 174.990 0.100 0.000 1.304 139 C CA -0.902 58.205 59.018 0.149 0.000 1.319 139 C CB 1.468 29.236 27.740 0.046 0.000 1.640 139 C HN 0.859 nan 8.230 nan 0.000 0.477 140 L N 4.895 126.152 121.223 0.058 0.000 2.481 140 L HA 0.359 4.699 4.340 -0.000 0.000 0.255 140 L C -1.758 175.083 176.870 -0.050 0.000 1.192 140 L CA -0.858 53.979 54.840 -0.005 0.000 0.924 140 L CB 1.836 43.871 42.059 -0.040 0.000 1.179 140 L HN 0.599 nan 8.230 nan 0.000 0.491 141 P HA 0.044 nan 4.420 nan 0.000 0.255 141 P C 1.309 178.579 177.300 -0.050 0.000 1.427 141 P CA 0.105 63.179 63.100 -0.043 0.000 0.863 141 P CB 0.573 32.261 31.700 -0.021 0.000 1.444 142 G N 1.746 110.492 108.800 -0.090 0.000 2.513 142 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.219 142 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.219 142 G C 1.563 176.437 174.900 -0.044 0.000 1.160 142 G CA 1.480 46.532 45.100 -0.080 0.000 0.767 142 G HN 0.305 nan 8.290 nan 0.000 0.571 143 V N -1.574 118.294 119.914 -0.076 0.000 2.490 143 V HA -0.160 3.960 4.120 -0.000 0.000 0.250 143 V C 2.356 178.454 176.094 0.005 0.000 1.061 143 V CA 2.252 64.547 62.300 -0.008 0.000 1.064 143 V CB -0.794 31.021 31.823 -0.014 0.000 0.670 143 V HN 0.473 nan 8.190 nan 0.000 0.461 144 Q N 0.938 120.731 119.800 -0.012 0.000 2.436 144 Q HA 0.016 4.356 4.340 -0.000 0.000 0.209 144 Q C 0.848 176.852 176.000 0.006 0.000 0.965 144 Q CA 1.074 56.873 55.803 -0.006 0.000 0.910 144 Q CB -0.156 28.571 28.738 -0.019 0.000 0.980 144 Q HN 0.704 nan 8.270 nan 0.000 0.491 145 N N -0.914 117.795 118.700 0.015 0.000 2.235 145 N HA 0.132 4.872 4.740 -0.000 0.000 0.231 145 N C 0.305 175.837 175.510 0.037 0.000 1.177 145 N CA 0.675 53.740 53.050 0.026 0.000 0.874 145 N CB 1.637 40.143 38.487 0.032 0.000 1.097 145 N HN 0.274 nan 8.380 nan 0.000 0.518 146 G N -0.317 108.507 108.800 0.039 0.000 2.143 146 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.249 146 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.249 146 G C 0.427 175.367 174.900 0.065 0.000 0.981 146 G CA 0.300 45.429 45.100 0.049 0.000 0.665 146 G HN 0.658 nan 8.290 nan 0.000 0.528 147 G N -1.483 107.363 108.800 0.076 0.000 3.247 147 G HA2 0.873 4.833 3.960 -0.000 0.000 0.226 147 G HA3 0.873 4.833 3.960 -0.000 0.000 0.226 147 G C -0.936 174.074 174.900 0.183 0.000 1.220 147 G CA -0.449 44.715 45.100 0.107 0.000 0.875 147 G HN 0.828 nan 8.290 nan 0.000 0.606 151 T N 1.466 116.014 114.554 -0.011 0.000 2.777 151 T HA -0.007 4.343 4.350 -0.000 0.000 0.266 151 T C -0.621 174.089 174.700 0.018 0.000 1.040 151 T CA 1.401 63.496 62.100 -0.008 0.000 1.141 151 T CB -1.566 67.284 68.868 -0.030 0.000 0.868 151 T HN 0.349 nan 8.240 nan 0.000 0.444 152 P HA 0.289 nan 4.420 nan 0.000 0.236 152 P C 1.390 178.702 177.300 0.020 0.000 1.177 152 P CA 0.810 63.922 63.100 0.019 0.000 0.773 152 P CB -0.170 31.540 31.700 0.015 0.000 0.878 153 A N 0.073 122.911 122.820 0.030 0.000 2.066 153 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 153 A C 2.269 179.876 177.584 0.038 0.000 1.157 153 A CA 0.885 52.946 52.037 0.040 0.000 0.670 153 A CB -1.369 17.683 19.000 0.088 0.000 0.804 153 A HN 0.022 nan 8.150 nan 0.000 0.453 154 V N -0.088 119.844 119.914 0.031 0.000 2.261 154 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 154 V C 3.048 179.143 176.094 0.001 0.000 1.047 154 V CA 2.086 64.396 62.300 0.017 0.000 1.015 154 V CB -1.208 30.622 31.823 0.010 0.000 0.642 154 V HN 0.578 nan 8.190 nan 0.000 0.446 155 A N -0.474 122.342 122.820 -0.005 0.000 1.930 155 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 155 A C 2.324 179.897 177.584 -0.018 0.000 1.175 155 A CA 1.755 53.781 52.037 -0.019 0.000 0.627 155 A CB -0.569 18.420 19.000 -0.018 0.000 0.815 155 A HN 0.345 nan 8.150 nan 0.000 0.443 156 V N 1.033 120.943 119.914 -0.007 0.000 2.515 156 V HA -0.196 3.924 4.120 -0.000 0.000 0.250 156 V C 2.855 178.936 176.094 -0.022 0.000 1.058 156 V CA 2.145 64.437 62.300 -0.012 0.000 1.064 156 V CB -0.728 31.101 31.823 0.009 0.000 0.675 156 V HN 0.795 nan 8.190 nan 0.000 0.461 157 S N 0.152 115.847 115.700 -0.009 0.000 2.453 157 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 157 S C 1.856 176.441 174.600 -0.024 0.000 1.005 157 S CA 0.460 58.654 58.200 -0.010 0.000 0.949 157 S CB -0.249 62.956 63.200 0.009 0.000 0.774 157 S HN 0.458 nan 8.310 nan 0.000 0.510 158 R N 0.412 120.896 120.500 -0.027 0.000 2.297 158 R HA 0.368 4.708 4.340 -0.000 0.000 0.197 158 R C 1.519 177.790 176.300 -0.049 0.000 0.943 158 R CA 0.267 56.348 56.100 -0.031 0.000 1.038 158 R CB -0.762 29.522 30.300 -0.026 0.000 0.957 158 R HN 0.452 nan 8.270 nan 0.000 0.484 159 V N 0.711 120.587 119.914 -0.062 0.000 3.151 159 V HA 0.226 4.346 4.120 -0.000 0.000 0.241 159 V C 0.949 176.972 176.094 -0.118 0.000 1.173 159 V CA 0.432 62.678 62.300 -0.089 0.000 1.154 159 V CB 0.409 32.176 31.823 -0.093 0.000 0.898 159 V HN 0.099 nan 8.190 nan 0.000 0.473 160 I N -2.148 118.353 120.570 -0.116 0.000 3.023 160 I HA 0.847 5.017 4.170 -0.000 0.000 0.312 160 I C 0.592 176.640 176.117 -0.114 0.000 1.056 160 I CA -0.767 60.440 61.300 -0.155 0.000 1.033 160 I CB 1.364 39.242 38.000 -0.204 0.000 1.233 160 I HN 0.094 nan 8.210 nan 0.000 0.462 161 G N 1.349 110.070 108.800 -0.132 0.000 2.667 161 G HA2 0.138 4.098 3.960 -0.000 0.000 0.250 161 G HA3 0.138 4.098 3.960 -0.000 0.000 0.250 161 G C 0.540 175.407 174.900 -0.054 0.000 1.212 161 G CA -0.430 44.616 45.100 -0.090 0.000 0.874 161 G HN 0.930 nan 8.290 nan 0.000 0.561 162 R N -0.201 120.281 120.500 -0.030 0.000 2.094 162 R HA -0.108 4.232 4.340 -0.000 0.000 0.239 162 R C 2.659 178.967 176.300 0.012 0.000 1.137 162 R CA 1.558 57.655 56.100 -0.004 0.000 0.943 162 R CB -0.206 30.094 30.300 0.001 0.000 0.850 162 R HN 0.575 nan 8.270 nan 0.000 0.433 163 R N -0.309 120.196 120.500 0.009 0.000 2.120 163 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 163 R C 2.232 178.568 176.300 0.060 0.000 1.123 163 R CA 1.235 57.355 56.100 0.034 0.000 0.975 163 R CB -0.290 30.026 30.300 0.028 0.000 0.866 163 R HN 0.313 nan 8.270 nan 0.000 0.446 164 A N 0.753 123.591 122.820 0.030 0.000 1.898 164 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 164 A C 2.372 180.017 177.584 0.101 0.000 1.181 164 A CA 1.364 53.445 52.037 0.074 0.000 0.620 164 A CB -0.391 18.530 19.000 -0.132 0.000 0.819 164 A HN 0.117 nan 8.150 nan 0.000 0.442 165 V N -0.517 119.423 119.914 0.044 0.000 2.307 165 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 165 V C 2.581 178.712 176.094 0.061 0.000 1.045 165 V CA 2.360 64.687 62.300 0.045 0.000 1.024 165 V CB -1.807 30.037 31.823 0.035 0.000 0.651 165 V HN 0.523 nan 8.190 nan 0.000 0.449 166 T N -0.561 114.037 114.554 0.074 0.000 2.720 166 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 166 T C 1.011 175.766 174.700 0.091 0.000 1.037 166 T CA 1.407 63.565 62.100 0.097 0.000 1.144 166 T CB -0.137 68.783 68.868 0.088 0.000 0.864 166 T HN 0.685 nan 8.240 nan 0.000 0.444 170 L N 0.863 122.057 121.223 -0.049 0.000 2.127 170 L HA -0.010 4.330 4.340 -0.000 0.000 0.203 170 L C 2.905 179.781 176.870 0.011 0.000 1.080 170 L CA 2.095 56.961 54.840 0.043 0.000 0.768 170 L CB -0.407 41.717 42.059 0.108 0.000 0.924 170 L HN 0.683 nan 8.230 nan 0.000 0.444 171 T N -3.604 110.956 114.554 0.010 0.000 2.937 171 T HA 0.073 4.423 4.350 -0.000 0.000 0.260 171 T C 1.614 176.289 174.700 -0.041 0.000 1.051 171 T CA 0.784 62.880 62.100 -0.006 0.000 1.141 171 T CB 0.017 68.887 68.868 0.003 0.000 0.879 171 T HN 0.435 nan 8.240 nan 0.000 0.459 172 G N 1.702 110.477 108.800 -0.043 0.000 2.162 172 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.260 172 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.260 172 G C 0.329 175.174 174.900 -0.091 0.000 0.976 172 G CA 0.202 45.265 45.100 -0.061 0.000 0.655 172 G HN 1.205 nan 8.290 nan 0.000 0.533 173 A N 0.021 122.744 122.820 -0.161 0.000 2.346 173 A HA 0.738 5.058 4.320 -0.000 0.000 0.252 173 A C 1.010 178.310 177.584 -0.474 0.000 1.089 173 A CA 1.066 52.893 52.037 -0.350 0.000 0.797 173 A CB 0.262 18.952 19.000 -0.517 0.000 1.047 173 A HN 1.801 nan 8.150 nan 0.000 0.494 174 T N -1.033 113.242 114.554 -0.464 0.000 2.909 174 T HA 0.636 4.986 4.350 -0.000 0.000 0.286 174 T C -0.717 173.637 174.700 -0.577 0.000 1.002 174 T CA -0.143 61.757 62.100 -0.334 0.000 1.074 174 T CB 0.431 69.197 68.868 -0.171 0.000 0.984 174 T HN 0.395 nan 8.240 nan 0.000 0.495 175 Y N 0.846 121.074 120.300 -0.120 0.000 2.524 175 Y HA 0.485 5.035 4.550 -0.000 0.000 0.344 175 Y C 0.417 176.394 175.900 0.129 0.000 1.012 175 Y CA -1.134 56.879 58.100 -0.146 0.000 1.068 175 Y CB 1.554 39.743 38.460 -0.452 0.000 1.249 175 Y HN 0.843 nan 8.280 nan 0.000 0.468 176 D N 0.295 120.883 120.400 0.313 0.000 2.466 176 D HA 0.352 4.992 4.640 -0.000 0.000 0.262 176 D C 0.901 177.490 176.300 0.482 0.000 1.177 176 D CA -0.340 53.853 54.000 0.322 0.000 1.035 176 D CB 0.787 41.698 40.800 0.186 0.000 1.105 176 D HN 0.584 nan 8.370 nan 0.000 0.551 177 A N -0.036 123.027 122.820 0.405 0.000 1.933 177 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 177 A C 1.642 179.349 177.584 0.204 0.000 1.175 177 A CA 1.647 53.913 52.037 0.383 0.000 0.628 177 A CB -0.665 18.499 19.000 0.273 0.000 0.814 177 A HN 0.598 nan 8.150 nan 0.000 0.444 178 D N -1.481 119.033 120.400 0.191 0.000 2.097 178 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 178 D C 1.665 178.050 176.300 0.142 0.000 0.984 178 D CA 1.367 55.447 54.000 0.133 0.000 0.826 178 D CB -0.402 40.475 40.800 0.129 0.000 0.973 178 D HN 0.777 nan 8.370 nan 0.000 0.460 179 W N 2.011 123.331 121.300 0.035 0.000 2.388 179 W HA -0.075 4.584 4.660 -0.000 0.000 0.294 179 W C 2.380 178.841 176.519 -0.097 0.000 1.212 179 W CA 1.995 59.342 57.345 0.004 0.000 1.271 179 W CB -0.081 29.436 29.460 0.094 0.000 1.126 179 W HN -0.056 nan 8.180 nan 0.000 0.535 180 A N 0.006 122.908 122.820 0.136 0.000 1.969 180 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 180 A C 1.875 179.261 177.584 -0.330 0.000 1.169 180 A CA 1.655 53.548 52.037 -0.241 0.000 0.635 180 A CB -0.998 17.633 19.000 -0.616 0.000 0.810 180 A HN 0.401 nan 8.150 nan 0.000 0.445 181 L N -0.364 120.742 121.223 -0.196 0.000 2.027 181 L HA 0.032 4.372 4.340 -0.000 0.000 0.206 181 L C 2.657 179.399 176.870 -0.215 0.000 1.074 181 L CA 2.109 56.844 54.840 -0.175 0.000 0.745 181 L CB -0.778 41.230 42.059 -0.084 0.000 0.898 181 L HN 0.310 nan 8.230 nan 0.000 0.433 182 A N -0.539 122.139 122.820 -0.237 0.000 1.902 182 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 182 A C 2.409 179.760 177.584 -0.388 0.000 1.181 182 A CA 1.665 53.540 52.037 -0.270 0.000 0.623 182 A CB -1.098 17.750 19.000 -0.253 0.000 0.818 182 A HN 0.550 nan 8.150 nan 0.000 0.443 183 A N -1.923 120.536 122.820 -0.601 0.000 1.969 183 A HA 0.341 4.661 4.320 -0.000 0.000 0.218 183 A C 1.988 179.311 177.584 -0.435 0.000 1.169 183 A CA 1.736 53.358 52.037 -0.692 0.000 0.635 183 A CB -0.826 17.464 19.000 -1.183 0.000 0.810 183 A HN 1.942 nan 8.150 nan 0.000 0.445 184 G N -2.254 106.325 108.800 -0.368 0.000 2.138 184 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.193 184 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.193 184 G C 0.571 175.303 174.900 -0.279 0.000 0.998 184 G CA 0.386 45.322 45.100 -0.273 0.000 0.668 184 G HN 0.645 nan 8.290 nan 0.000 0.516 185 L N 0.869 121.882 121.223 -0.350 0.000 2.291 185 L HA 0.454 4.794 4.340 -0.000 0.000 0.214 185 L C 1.353 178.005 176.870 -0.363 0.000 1.120 185 L CA 1.724 56.349 54.840 -0.359 0.000 0.799 185 L CB -0.196 41.581 42.059 -0.470 0.000 0.925 185 L HN 0.626 nan 8.230 nan 0.000 0.446 186 I N -6.264 114.093 120.570 -0.354 0.000 2.994 186 I HA 0.358 4.528 4.170 -0.000 0.000 0.306 186 I C 0.500 176.447 176.117 -0.282 0.000 1.195 186 I CA -0.804 60.306 61.300 -0.317 0.000 1.001 186 I CB 1.372 39.209 38.000 -0.271 0.000 1.244 186 I HN -0.256 nan 8.210 nan 0.000 0.437 187 N N 1.728 120.207 118.700 -0.369 0.000 2.173 187 N HA 0.108 4.848 4.740 -0.000 0.000 0.184 187 N C 0.180 175.628 175.510 -0.103 0.000 1.025 187 N CA 1.011 53.890 53.050 -0.284 0.000 0.852 187 N CB 0.219 38.437 38.487 -0.448 0.000 0.998 187 N HN 0.552 nan 8.380 nan 0.000 0.427 188 R N -0.375 120.111 120.500 -0.024 0.000 2.764 188 R HA 0.537 4.877 4.340 -0.000 0.000 0.270 188 R C -1.200 175.173 176.300 0.121 0.000 1.014 188 R CA -0.584 55.584 56.100 0.113 0.000 0.904 188 R CB 2.148 32.585 30.300 0.230 0.000 1.236 188 R HN -0.075 nan 8.270 nan 0.000 0.466 189 I N 2.609 123.218 120.570 0.064 0.000 2.406 189 I HA 0.399 4.569 4.170 -0.000 0.000 0.290 189 I C -0.943 175.185 176.117 0.018 0.000 0.999 189 I CA -0.685 60.652 61.300 0.062 0.000 1.124 189 I CB 1.463 39.494 38.000 0.052 0.000 1.289 189 I HN 0.209 nan 8.210 nan 0.000 0.441 190 L N 7.464 128.697 121.223 0.017 0.000 2.354 190 L HA 0.607 4.947 4.340 -0.000 0.000 0.264 190 L C -2.415 174.454 176.870 -0.001 0.000 1.008 190 L CA -1.595 53.221 54.840 -0.039 0.000 0.819 190 L CB 1.820 43.812 42.059 -0.111 0.000 1.339 190 L HN 0.296 nan 8.230 nan 0.000 0.420 191 P HA -0.010 nan 4.420 nan 0.000 0.267 191 P C 0.354 177.665 177.300 0.018 0.000 1.200 191 P CA -0.094 63.011 63.100 0.008 0.000 0.772 191 P CB 0.597 32.297 31.700 0.000 0.000 0.855 192 E N 2.080 122.296 120.200 0.026 0.000 2.147 192 E HA -0.230 4.119 4.350 -0.000 0.000 0.199 192 E C 1.412 178.031 176.600 0.032 0.000 1.005 192 E CA 1.882 58.303 56.400 0.034 0.000 0.810 192 E CB -0.262 29.459 29.700 0.035 0.000 0.736 192 E HN 0.483 nan 8.360 nan 0.000 0.460 193 A N -0.885 121.950 122.820 0.024 0.000 2.345 193 A HA 0.411 4.731 4.320 -0.000 0.000 0.225 193 A C 1.573 179.167 177.584 0.017 0.000 1.243 193 A CA 0.743 52.792 52.037 0.022 0.000 0.875 193 A CB 0.354 19.365 19.000 0.018 0.000 0.929 193 A HN 0.174 nan 8.150 nan 0.000 0.502 194 A N -1.334 121.494 122.820 0.014 0.000 2.456 194 A HA 0.409 4.729 4.320 -0.000 0.000 0.237 194 A C 1.509 179.103 177.584 0.017 0.000 1.217 194 A CA 0.368 52.411 52.037 0.010 0.000 0.962 194 A CB -0.211 18.786 19.000 -0.004 0.000 1.079 194 A HN 0.402 nan 8.150 nan 0.000 0.536 195 L N 0.433 121.669 121.223 0.020 0.000 1.994 195 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 195 L C 2.575 179.458 176.870 0.021 0.000 1.071 195 L CA 2.457 57.315 54.840 0.031 0.000 0.745 195 L CB -0.673 41.411 42.059 0.042 0.000 0.892 195 L HN 0.339 nan 8.230 nan 0.000 0.431 196 A N -1.203 121.616 122.820 -0.001 0.000 1.908 196 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 196 A C 2.345 179.913 177.584 -0.027 0.000 1.181 196 A CA 2.596 54.613 52.037 -0.033 0.000 0.627 196 A CB -1.390 17.599 19.000 -0.017 0.000 0.818 196 A HN 0.644 nan 8.150 nan 0.000 0.445 197 T N -3.592 110.960 114.554 -0.004 0.000 2.857 197 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 197 T C 1.825 176.512 174.700 -0.021 0.000 1.048 197 T CA 1.646 63.740 62.100 -0.009 0.000 1.139 197 T CB -0.532 68.338 68.868 0.004 0.000 0.874 197 T HN 0.615 nan 8.240 nan 0.000 0.455 198 H N 0.986 119.992 119.070 -0.106 0.000 2.357 198 H HA 0.107 4.663 4.556 -0.000 0.000 0.301 198 H C 2.050 177.244 175.328 -0.223 0.000 1.082 198 H CA 1.596 57.543 56.048 -0.169 0.000 1.342 198 H CB -0.493 29.144 29.762 -0.208 0.000 1.389 198 H HN 0.213 nan 8.280 nan 0.000 0.511 199 V N 0.406 120.215 119.914 -0.175 0.000 2.358 199 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 199 V C 2.656 178.662 176.094 -0.147 0.000 1.047 199 V CA 1.487 63.675 62.300 -0.187 0.000 1.035 199 V CB -1.075 30.714 31.823 -0.057 0.000 0.658 199 V HN 0.656 nan 8.190 nan 0.000 0.452 200 A N -0.202 122.552 122.820 -0.109 0.000 1.898 200 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 200 A C 2.012 179.539 177.584 -0.095 0.000 1.181 200 A CA 1.907 53.897 52.037 -0.078 0.000 0.620 200 A CB -0.494 18.474 19.000 -0.053 0.000 0.819 200 A HN 0.532 nan 8.150 nan 0.000 0.442 201 D N -0.455 119.865 120.400 -0.134 0.000 2.123 201 D HA -0.073 4.567 4.640 -0.000 0.000 0.200 201 D C 1.937 178.129 176.300 -0.180 0.000 0.976 201 D CA 0.946 54.862 54.000 -0.139 0.000 0.831 201 D CB -0.269 40.448 40.800 -0.139 0.000 0.974 201 D HN 0.413 nan 8.370 nan 0.000 0.469 202 L N 0.671 121.718 121.223 -0.293 0.000 2.056 202 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 202 L C 2.218 179.005 176.870 -0.138 0.000 1.078 202 L CA 1.298 55.966 54.840 -0.286 0.000 0.749 202 L CB -0.106 41.663 42.059 -0.482 0.000 0.901 202 L HN -0.072 nan 8.230 nan 0.000 0.433 203 A N -0.639 122.116 122.820 -0.107 0.000 1.968 203 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 203 A C 2.246 179.814 177.584 -0.027 0.000 1.169 203 A CA 1.244 53.258 52.037 -0.039 0.000 0.638 203 A CB -1.173 17.814 19.000 -0.021 0.000 0.812 203 A HN 0.515 nan 8.150 nan 0.000 0.446 204 G N -0.406 108.365 108.800 -0.047 0.000 2.402 204 G HA2 0.056 4.016 3.960 -0.000 0.000 0.216 204 G HA3 0.056 4.016 3.960 -0.000 0.000 0.216 204 G C 1.718 176.605 174.900 -0.021 0.000 1.162 204 G CA 1.211 46.293 45.100 -0.030 0.000 0.777 204 G HN 0.722 nan 8.290 nan 0.000 0.539 205 A N 0.327 123.122 122.820 -0.041 0.000 1.930 205 A HA 0.170 4.490 4.320 -0.000 0.000 0.217 205 A C 2.392 179.966 177.584 -0.018 0.000 1.175 205 A CA 1.035 53.051 52.037 -0.035 0.000 0.627 205 A CB -0.359 18.607 19.000 -0.056 0.000 0.815 205 A HN 0.348 nan 8.150 nan 0.000 0.443 206 L N -0.972 120.242 121.223 -0.014 0.000 2.093 206 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 206 L C 2.973 179.861 176.870 0.029 0.000 1.085 206 L CA 0.940 55.781 54.840 0.002 0.000 0.755 206 L CB -0.293 41.771 42.059 0.008 0.000 0.904 206 L HN 0.443 nan 8.230 nan 0.000 0.435 207 A N -0.570 122.287 122.820 0.062 0.000 2.014 207 A HA -0.034 4.285 4.320 -0.000 0.000 0.218 207 A C 2.346 180.038 177.584 0.181 0.000 1.163 207 A CA 1.308 53.441 52.037 0.160 0.000 0.652 207 A CB -0.440 18.638 19.000 0.130 0.000 0.808 207 A HN 0.398 nan 8.150 nan 0.000 0.449 208 A N -0.543 122.325 122.820 0.080 0.000 2.119 208 A HA 0.109 4.429 4.320 -0.000 0.000 0.216 208 A C 1.371 178.964 177.584 0.015 0.000 1.152 208 A CA -0.045 52.024 52.037 0.053 0.000 0.708 208 A CB -0.137 18.877 19.000 0.023 0.000 0.805 208 A HN 0.360 nan 8.150 nan 0.000 0.460 209 R N 0.393 120.888 120.500 -0.008 0.000 2.774 209 R HA 0.041 4.381 4.340 -0.000 0.000 0.269 209 R C -0.291 175.968 176.300 -0.069 0.000 1.068 209 R CA -0.450 55.625 56.100 -0.041 0.000 1.180 209 R CB -0.260 30.011 30.300 -0.048 0.000 1.077 209 R HN 0.344 nan 8.270 nan 0.000 0.513 210 N N 2.149 120.799 118.700 -0.083 0.000 2.423 210 N HA -0.082 4.658 4.740 -0.000 0.000 0.275 210 N C 0.821 176.258 175.510 -0.123 0.000 1.283 210 N CA 0.347 53.337 53.050 -0.099 0.000 0.932 210 N CB 0.610 39.038 38.487 -0.098 0.000 1.185 210 N HN 0.251 nan 8.380 nan 0.000 0.483 211 Q N 2.965 122.670 119.800 -0.158 0.000 2.135 211 Q HA -0.149 4.190 4.340 -0.000 0.000 0.204 211 Q C 1.626 177.551 176.000 -0.125 0.000 0.981 211 Q CA 1.699 57.390 55.803 -0.187 0.000 0.856 211 Q CB -0.583 27.948 28.738 -0.344 0.000 0.902 211 Q HN 0.774 nan 8.270 nan 0.000 0.425 212 A N 1.483 124.246 122.820 -0.095 0.000 1.865 212 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 212 A C -0.370 177.198 177.584 -0.027 0.000 1.191 212 A CA 1.427 53.436 52.037 -0.047 0.000 0.623 212 A CB -1.551 17.435 19.000 -0.024 0.000 0.826 212 A HN 0.293 nan 8.150 nan 0.000 0.444 213 P HA -0.059 nan 4.420 nan 0.000 0.229 213 P C 1.589 178.766 177.300 -0.204 0.000 1.160 213 P CA 0.302 63.294 63.100 -0.179 0.000 0.777 213 P CB 0.019 31.483 31.700 -0.393 0.000 0.814 214 L N -0.305 120.837 121.223 -0.134 0.000 2.044 214 L HA -0.071 4.269 4.340 -0.000 0.000 0.205 214 L C 2.112 178.960 176.870 -0.037 0.000 1.075 214 L CA 1.888 56.673 54.840 -0.092 0.000 0.747 214 L CB -0.417 41.590 42.059 -0.087 0.000 0.903 214 L HN -0.049 nan 8.230 nan 0.000 0.435 215 R N -0.597 119.887 120.500 -0.027 0.000 2.066 215 R HA -0.181 4.159 4.340 -0.000 0.000 0.232 215 R C 2.281 178.598 176.300 0.027 0.000 1.131 215 R CA 1.292 57.392 56.100 -0.001 0.000 0.955 215 R CB -0.283 30.012 30.300 -0.008 0.000 0.851 215 R HN 0.179 nan 8.270 nan 0.000 0.432 216 R N 0.619 121.151 120.500 0.052 0.000 2.115 216 R HA -0.044 4.296 4.340 -0.000 0.000 0.230 216 R C 2.055 178.439 176.300 0.140 0.000 1.111 216 R CA 1.685 57.844 56.100 0.099 0.000 0.976 216 R CB -0.813 29.576 30.300 0.148 0.000 0.870 216 R HN 0.309 nan 8.270 nan 0.000 0.445 217 G N 0.195 109.088 108.800 0.155 0.000 2.394 217 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.215 217 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.215 217 G C 1.422 176.374 174.900 0.086 0.000 1.165 217 G CA 0.598 45.803 45.100 0.174 0.000 0.784 217 G HN 0.363 nan 8.290 nan 0.000 0.535 218 L N 0.055 121.303 121.223 0.041 0.000 2.093 218 L HA 0.072 4.412 4.340 -0.000 0.000 0.208 218 L C 2.734 179.602 176.870 -0.002 0.000 1.085 218 L CA 1.833 56.681 54.840 0.014 0.000 0.755 218 L CB -0.197 41.871 42.059 0.014 0.000 0.904 218 L HN 0.390 nan 8.230 nan 0.000 0.435 219 E N -0.919 119.287 120.200 0.009 0.000 2.077 219 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 219 E C 1.816 178.392 176.600 -0.040 0.000 0.989 219 E CA 1.900 58.293 56.400 -0.011 0.000 0.800 219 E CB 0.023 29.727 29.700 0.006 0.000 0.746 219 E HN 0.500 nan 8.360 nan 0.000 0.452 220 T N 1.432 115.985 114.554 -0.001 0.000 2.821 220 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 220 T C 1.762 176.410 174.700 -0.086 0.000 1.046 220 T CA 0.921 63.029 62.100 0.014 0.000 1.139 220 T CB -0.220 68.704 68.868 0.093 0.000 0.871 220 T HN 0.107 nan 8.240 nan 0.000 0.454 221 L N 2.195 123.328 121.223 -0.150 0.000 2.017 221 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 221 L C 1.920 178.474 176.870 -0.525 0.000 1.073 221 L CA 1.738 56.314 54.840 -0.440 0.000 0.745 221 L CB -0.793 41.170 42.059 -0.160 0.000 0.894 221 L HN 0.098 nan 8.230 nan 0.000 0.432 222 N N -0.287 118.268 118.700 -0.242 0.000 2.223 222 N HA -0.145 4.595 4.740 -0.000 0.000 0.185 222 N C 1.961 177.353 175.510 -0.197 0.000 1.016 222 N CA 1.247 54.203 53.050 -0.156 0.000 0.863 222 N CB -0.257 38.211 38.487 -0.031 0.000 0.983 222 N HN 0.406 nan 8.380 nan 0.000 0.429 223 R N -0.015 120.357 120.500 -0.214 0.000 2.062 223 R HA -0.077 4.263 4.340 -0.000 0.000 0.229 223 R C 2.015 178.268 176.300 -0.078 0.000 1.128 223 R CA 1.286 57.292 56.100 -0.157 0.000 0.960 223 R CB -0.377 29.857 30.300 -0.110 0.000 0.855 223 R HN 0.533 nan 8.270 nan 0.000 0.432 224 H N -0.245 118.789 119.070 -0.060 0.000 2.521 224 H HA 0.021 4.577 4.556 -0.000 0.000 0.286 224 H C 1.618 176.906 175.328 -0.066 0.000 1.034 224 H CA 0.874 56.881 56.048 -0.068 0.000 1.278 224 H CB -0.445 29.266 29.762 -0.085 0.000 1.386 224 H HN 0.126 nan 8.280 nan 0.000 0.567 225 L N 0.208 121.413 121.223 -0.030 0.000 2.275 225 L HA -0.028 4.312 4.340 -0.000 0.000 0.215 225 L C 1.117 177.996 176.870 0.015 0.000 1.119 225 L CA 1.252 56.100 54.840 0.013 0.000 0.790 225 L CB -0.101 41.921 42.059 -0.062 0.000 0.919 225 L HN 0.401 nan 8.230 nan 0.000 0.443 226 E N -0.100 120.102 120.200 0.004 0.000 2.496 226 E HA 0.302 4.652 4.350 -0.000 0.000 0.202 226 E C -0.510 176.096 176.600 0.009 0.000 1.021 226 E CA -0.082 56.322 56.400 0.007 0.000 1.015 226 E CB 0.464 30.167 29.700 0.006 0.000 1.102 226 E HN 0.326 nan 8.360 nan 0.000 0.452 227 L N 0.579 121.812 121.223 0.017 0.000 2.393 227 L HA 0.500 4.840 4.340 -0.000 0.000 0.260 227 L C -2.476 174.393 176.870 -0.002 0.000 1.002 227 L CA -2.419 52.427 54.840 0.010 0.000 0.818 227 L CB 1.994 44.062 42.059 0.016 0.000 1.369 227 L HN -0.134 nan 8.230 nan 0.000 0.412 228 P HA 0.177 nan 4.420 nan 0.000 0.272 228 P C 0.911 178.190 177.300 -0.035 0.000 1.230 228 P CA -0.441 62.650 63.100 -0.014 0.000 0.788 228 P CB 0.880 32.578 31.700 -0.004 0.000 0.949 229 L N 0.826 122.021 121.223 -0.047 0.000 2.034 229 L HA -0.290 4.050 4.340 -0.000 0.000 0.217 229 L C 2.214 179.069 176.870 -0.026 0.000 1.077 229 L CA 1.965 56.752 54.840 -0.089 0.000 0.769 229 L CB -0.333 41.708 42.059 -0.031 0.000 0.890 229 L HN 0.596 nan 8.230 nan 0.000 0.435 230 E N -1.006 119.221 120.200 0.044 0.000 2.077 230 E HA -0.254 4.095 4.350 -0.000 0.000 0.193 230 E C 2.155 178.792 176.600 0.062 0.000 0.989 230 E CA 1.090 57.541 56.400 0.086 0.000 0.800 230 E CB 0.134 29.866 29.700 0.053 0.000 0.746 230 E HN 0.484 nan 8.360 nan 0.000 0.452 231 Q N -0.512 119.300 119.800 0.020 0.000 2.245 231 Q HA -0.037 4.303 4.340 -0.000 0.000 0.201 231 Q C 2.026 178.025 176.000 -0.001 0.000 0.955 231 Q CA 1.002 56.813 55.803 0.013 0.000 0.870 231 Q CB 0.113 28.854 28.738 0.006 0.000 0.945 231 Q HN 0.326 nan 8.270 nan 0.000 0.461 232 A N -0.115 122.673 122.820 -0.053 0.000 1.930 232 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 232 A C 1.667 179.155 177.584 -0.159 0.000 1.175 232 A CA 0.968 52.923 52.037 -0.136 0.000 0.627 232 A CB -0.563 18.262 19.000 -0.292 0.000 0.815 232 A HN 0.256 nan 8.150 nan 0.000 0.443 233 Y N -0.196 120.049 120.300 -0.091 0.000 2.314 233 Y HA 0.066 4.616 4.550 -0.000 0.000 0.293 233 Y C 2.832 178.697 175.900 -0.059 0.000 1.129 233 Y CA 0.240 58.288 58.100 -0.087 0.000 1.201 233 Y CB -0.608 37.806 38.460 -0.076 0.000 0.999 233 Y HN 0.325 nan 8.280 nan 0.000 0.541 234 A N -0.349 122.538 122.820 0.112 0.000 1.933 234 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 234 A C 2.255 179.859 177.584 0.033 0.000 1.175 234 A CA 1.327 53.396 52.037 0.054 0.000 0.628 234 A CB -0.770 18.252 19.000 0.036 0.000 0.814 234 A HN 0.430 nan 8.150 nan 0.000 0.444 235 L N -1.036 120.204 121.223 0.029 0.000 2.162 235 L HA 0.020 4.360 4.340 -0.000 0.000 0.205 235 L C 2.639 179.523 176.870 0.023 0.000 1.086 235 L CA 1.734 56.587 54.840 0.022 0.000 0.778 235 L CB -0.812 41.263 42.059 0.027 0.000 0.928 235 L HN 0.399 nan 8.230 nan 0.000 0.446 236 A N -0.604 122.234 122.820 0.030 0.000 1.929 236 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 236 A C 2.131 179.727 177.584 0.020 0.000 1.176 236 A CA 1.759 53.816 52.037 0.033 0.000 0.628 236 A CB -0.778 18.226 19.000 0.008 0.000 0.816 236 A HN 0.466 nan 8.150 nan 0.000 0.444 237 T N 0.970 115.546 114.554 0.038 0.000 2.684 237 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 237 T C -0.132 174.545 174.700 -0.039 0.000 1.036 237 T CA 1.930 64.030 62.100 0.001 0.000 1.148 237 T CB -1.262 67.603 68.868 -0.005 0.000 0.863 237 T HN 0.430 nan 8.240 nan 0.000 0.436 238 P HA 0.126 nan 4.420 nan 0.000 0.222 238 P C 0.608 177.860 177.300 -0.079 0.000 1.153 238 P CA 0.308 63.380 63.100 -0.046 0.000 0.798 238 P CB -0.060 31.623 31.700 -0.029 0.000 0.796 242 E N 0.276 120.484 120.200 0.014 0.000 2.204 242 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 242 E C 1.943 178.645 176.600 0.170 0.000 0.990 242 E CA 1.727 58.158 56.400 0.052 0.000 0.821 242 E CB 0.027 29.725 29.700 -0.004 0.000 0.750 242 E HN 0.764 nan 8.360 nan 0.000 0.477 243 H N -0.661 118.501 119.070 0.154 0.000 2.363 243 H HA 0.024 4.580 4.556 -0.000 0.000 0.301 243 H C 0.473 175.853 175.328 0.086 0.000 1.074 243 H CA 0.722 56.846 56.048 0.127 0.000 1.354 243 H CB -0.399 29.479 29.762 0.193 0.000 1.397 243 H HN 0.099 nan 8.280 nan 0.000 0.516 247 P HA 0.518 nan 4.420 nan 0.000 0.267 247 P C -0.371 176.911 177.300 -0.029 0.000 1.328 247 P CA 0.236 63.328 63.100 -0.013 0.000 0.990 247 P CB 0.680 32.375 31.700 -0.008 0.000 1.168 248 G N 0.000 108.775 108.800 -0.041 0.000 5.446 248 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 248 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 248 G CA 0.000 45.065 45.100 -0.058 0.000 0.502 248 G HN 0.000 nan 8.290 nan 0.000 0.925