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 3gto_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEGPQVKIRE ASKDNVDFIL SNVDLAMANS LRRVMIAEIP TLAIDSVEVE DATA SEQUENCE TNTTVLADEF IAHRLGLIPL QSMDIEQLEY SRDCFCEDHC DKCSVVLTLQ DATA SEQUENCE AFGESESTTN VYSKDLVIVS NLMGRNIGHP IIQDKEGNGV LICKLRKGQE DATA SEQUENCE LKLTCVAKKG IAKEHAKWGP AAAIEFEYDP WNKLKHTDYW YEQDSAKEWP DATA SEQUENCE QSKNCEYEDP PNEGDPFDYK AQADTFYMNV ESVGSIPVDQ VVVRGIDTLQ DATA SEQUENCE KKVASILLAL TQMDQD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.593 176.600 -0.012 0.000 1.382 3 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 3 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 4 E N 1.231 121.424 120.200 -0.010 0.000 2.646 4 E HA 0.313 4.664 4.350 0.002 0.000 0.207 4 E C 0.704 177.301 176.600 -0.004 0.000 0.922 4 E CA 0.143 56.538 56.400 -0.007 0.000 1.482 4 E CB 0.978 30.674 29.700 -0.007 0.000 1.509 4 E HN 0.411 nan 8.360 nan 0.000 0.831 5 G N 0.566 109.363 108.800 -0.005 0.000 3.321 5 G HA2 0.412 4.373 3.960 0.002 0.000 0.169 5 G HA3 0.412 4.373 3.960 0.002 0.000 0.169 5 G C -2.409 172.492 174.900 0.001 0.000 1.153 5 G CA -0.826 44.274 45.100 -0.001 0.000 1.007 5 G HN -0.074 nan 8.290 nan 0.000 0.668 6 P HA 0.033 nan 4.420 nan 0.000 0.261 6 P C -0.931 176.368 177.300 -0.002 0.000 1.140 6 P CA 0.999 64.101 63.100 0.003 0.000 0.757 6 P CB 0.268 31.963 31.700 -0.007 0.000 0.735 7 Q N 2.513 122.318 119.800 0.008 0.000 2.401 7 Q HA 0.276 4.617 4.340 0.002 0.000 0.260 7 Q C -0.397 175.607 176.000 0.006 0.000 1.034 7 Q CA -0.716 55.086 55.803 -0.002 0.000 0.737 7 Q CB 1.567 30.304 28.738 -0.001 0.000 1.227 7 Q HN 0.166 nan 8.270 nan 0.000 0.488 8 V N 2.712 122.617 119.914 -0.016 0.000 3.003 8 V HA 0.363 4.485 4.120 0.002 0.000 0.305 8 V C 0.183 176.267 176.094 -0.016 0.000 1.078 8 V CA -0.241 62.051 62.300 -0.014 0.000 1.083 8 V CB 0.648 32.381 31.823 -0.149 0.000 1.039 8 V HN 0.671 nan 8.190 nan 0.000 0.481 9 K N 2.883 123.295 120.400 0.020 0.000 2.635 9 K HA 0.506 4.827 4.320 0.002 0.000 0.266 9 K C -1.390 175.227 176.600 0.030 0.000 1.033 9 K CA -0.719 55.562 56.287 -0.010 0.000 0.919 9 K CB 0.975 33.450 32.500 -0.042 0.000 1.289 9 K HN 0.351 nan 8.250 nan 0.000 0.463 10 I N 2.416 122.999 120.570 0.021 0.000 2.638 10 I HA 0.220 4.392 4.170 0.002 0.000 0.286 10 I C 0.985 177.112 176.117 0.017 0.000 1.088 10 I CA -0.530 60.809 61.300 0.065 0.000 1.397 10 I CB 0.523 38.545 38.000 0.037 0.000 1.414 10 I HN 0.880 nan 8.210 nan 0.000 0.566 11 R N 2.283 122.797 120.500 0.025 0.000 2.412 11 R HA 0.438 4.780 4.340 0.002 0.000 0.212 11 R C 0.126 176.450 176.300 0.040 0.000 0.878 11 R CA -0.286 55.816 56.100 0.003 0.000 1.022 11 R CB 0.792 31.066 30.300 -0.043 0.000 1.265 11 R HN 0.676 nan 8.270 nan 0.000 0.620 12 E N 0.554 120.790 120.200 0.059 0.000 2.321 12 E HA 0.675 5.026 4.350 0.002 0.000 0.278 12 E C -1.992 174.650 176.600 0.070 0.000 0.902 12 E CA -0.804 55.633 56.400 0.062 0.000 0.758 12 E CB 2.411 32.153 29.700 0.070 0.000 1.213 12 E HN 0.303 nan 8.360 nan 0.000 0.426 13 A N 2.366 125.219 122.820 0.055 0.000 2.513 13 A HA 0.651 4.973 4.320 0.002 0.000 0.296 13 A C -0.768 176.840 177.584 0.039 0.000 1.052 13 A CA -0.293 51.776 52.037 0.053 0.000 0.714 13 A CB 1.268 20.293 19.000 0.041 0.000 1.279 13 A HN 0.612 nan 8.150 nan 0.000 0.397 14 S N 1.562 117.287 115.700 0.041 0.000 3.379 14 S HA 0.541 5.012 4.470 0.002 0.000 0.273 14 S C 0.462 175.079 174.600 0.028 0.000 1.027 14 S CA -0.252 57.967 58.200 0.032 0.000 1.098 14 S CB 0.517 63.737 63.200 0.033 0.000 1.317 14 S HN 0.593 nan 8.310 nan 0.000 0.715 15 K N 0.466 120.882 120.400 0.026 0.000 2.374 15 K HA 0.283 4.604 4.320 0.002 0.000 0.196 15 K C -0.650 175.968 176.600 0.029 0.000 1.023 15 K CA 0.566 56.867 56.287 0.023 0.000 1.103 15 K CB -0.130 32.381 32.500 0.018 0.000 0.848 15 K HN 0.558 nan 8.250 nan 0.000 0.528 16 D N -0.314 120.108 120.400 0.036 0.000 2.530 16 D HA 0.093 4.734 4.640 0.002 0.000 0.253 16 D C -0.630 175.702 176.300 0.054 0.000 1.338 16 D CA -0.393 53.633 54.000 0.043 0.000 0.806 16 D CB 0.440 41.263 40.800 0.038 0.000 1.160 16 D HN -0.080 nan 8.370 nan 0.000 0.514 17 N N 1.006 119.741 118.700 0.058 0.000 2.500 17 N HA 0.294 5.036 4.740 0.002 0.000 0.291 17 N C -1.456 174.110 175.510 0.093 0.000 1.092 17 N CA -0.299 52.795 53.050 0.074 0.000 0.890 17 N CB 2.942 41.466 38.487 0.063 0.000 1.466 17 N HN -0.180 nan 8.380 nan 0.000 0.507 18 V N 0.718 120.715 119.914 0.137 0.000 2.305 18 V HA 0.294 4.416 4.120 0.002 0.000 0.275 18 V C -0.263 176.017 176.094 0.311 0.000 1.020 18 V CA -0.839 61.585 62.300 0.207 0.000 0.811 18 V CB 1.266 33.218 31.823 0.215 0.000 1.031 18 V HN 0.435 nan 8.190 nan 0.000 0.439 19 D N 5.278 125.801 120.400 0.206 0.000 2.274 19 D HA 0.638 5.279 4.640 0.002 0.000 0.239 19 D C -0.693 175.718 176.300 0.185 0.000 1.104 19 D CA -0.067 54.005 54.000 0.119 0.000 0.840 19 D CB 1.008 41.855 40.800 0.079 0.000 1.100 19 D HN 0.470 nan 8.370 nan 0.000 0.477 20 F N 2.263 122.193 119.950 -0.033 0.000 2.654 20 F HA 0.501 5.029 4.527 0.002 0.000 0.308 20 F C -1.134 174.575 175.800 -0.150 0.000 1.108 20 F CA -1.342 56.605 58.000 -0.087 0.000 0.957 20 F CB 0.724 39.678 39.000 -0.075 0.000 1.309 20 F HN -0.041 nan 8.300 nan 0.000 0.446 21 I N 3.090 123.595 120.570 -0.108 0.000 2.519 21 I HA 0.371 4.542 4.170 0.002 0.000 0.287 21 I C -0.560 175.578 176.117 0.035 0.000 1.047 21 I CA -0.595 60.528 61.300 -0.295 0.000 1.381 21 I CB 1.344 39.117 38.000 -0.379 0.000 1.417 21 I HN 0.774 nan 8.210 nan 0.000 0.540 22 L N 5.031 126.244 121.223 -0.017 0.000 2.353 22 L HA 0.357 4.698 4.340 0.002 0.000 0.270 22 L C 0.075 177.001 176.870 0.093 0.000 1.003 22 L CA 0.080 55.001 54.840 0.135 0.000 0.862 22 L CB 0.942 43.118 42.059 0.196 0.000 1.221 22 L HN 0.647 nan 8.230 nan 0.000 0.430 23 S N 2.502 118.234 115.700 0.053 0.000 2.669 23 S HA 0.245 4.717 4.470 0.002 0.000 0.270 23 S C 0.383 175.031 174.600 0.079 0.000 1.225 23 S CA -0.462 57.769 58.200 0.050 0.000 0.991 23 S CB 1.025 64.232 63.200 0.012 0.000 0.987 23 S HN 0.790 nan 8.310 nan 0.000 0.552 24 N N -0.080 118.668 118.700 0.079 0.000 2.696 24 N HA -0.161 4.580 4.740 0.002 0.000 0.256 24 N C -0.828 174.728 175.510 0.077 0.000 1.031 24 N CA 0.791 53.881 53.050 0.067 0.000 0.730 24 N CB -1.545 36.964 38.487 0.036 0.000 0.894 24 N HN 0.577 nan 8.380 nan 0.000 0.544 25 V N -2.678 117.315 119.914 0.132 0.000 3.114 25 V HA 0.575 4.696 4.120 0.002 0.000 0.308 25 V C 0.204 176.374 176.094 0.128 0.000 1.168 25 V CA -1.300 61.053 62.300 0.089 0.000 1.015 25 V CB 1.885 33.709 31.823 0.001 0.000 1.050 25 V HN 0.100 nan 8.190 nan 0.000 0.433 26 D N 0.855 121.283 120.400 0.046 0.000 2.425 26 D HA 0.221 4.863 4.640 0.002 0.000 0.247 26 D C 0.963 177.250 176.300 -0.022 0.000 1.147 26 D CA 0.346 54.371 54.000 0.042 0.000 0.879 26 D CB 1.478 42.285 40.800 0.012 0.000 1.179 26 D HN 0.758 nan 8.370 nan 0.000 0.456 27 L N 4.340 125.617 121.223 0.090 0.000 1.990 27 L HA -0.251 4.090 4.340 0.002 0.000 0.213 27 L C 2.029 178.851 176.870 -0.079 0.000 1.072 27 L CA 2.195 57.047 54.840 0.020 0.000 0.755 27 L CB -0.396 41.741 42.059 0.130 0.000 0.889 27 L HN 0.531 nan 8.230 nan 0.000 0.432 28 A N -0.583 122.228 122.820 -0.015 0.000 2.054 28 A HA -0.331 3.990 4.320 0.002 0.000 0.223 28 A C 2.301 179.865 177.584 -0.033 0.000 1.169 28 A CA 2.607 54.637 52.037 -0.011 0.000 0.655 28 A CB -0.751 18.253 19.000 0.006 0.000 0.812 28 A HN 0.733 nan 8.150 nan 0.000 0.462 29 M N -1.384 118.173 119.600 -0.071 0.000 2.224 29 M HA 0.151 4.632 4.480 0.002 0.000 0.253 29 M C 2.407 178.645 176.300 -0.103 0.000 1.115 29 M CA 1.238 56.493 55.300 -0.075 0.000 1.168 29 M CB -0.273 32.281 32.600 -0.075 0.000 1.288 29 M HN 0.384 nan 8.290 nan 0.000 0.446 30 A N 1.193 123.868 122.820 -0.243 0.000 1.935 30 A HA -0.357 3.965 4.320 0.002 0.000 0.224 30 A C 1.710 179.297 177.584 0.005 0.000 1.324 30 A CA 2.803 54.661 52.037 -0.298 0.000 0.686 30 A CB -1.822 16.612 19.000 -0.944 0.000 0.837 30 A HN 0.763 nan 8.150 nan 0.000 0.481 31 N N -0.486 118.250 118.700 0.061 0.000 2.004 31 N HA -0.135 4.606 4.740 0.002 0.000 0.196 31 N C 1.801 177.345 175.510 0.057 0.000 1.064 31 N CA 2.174 55.290 53.050 0.109 0.000 0.855 31 N CB -0.481 38.020 38.487 0.023 0.000 1.056 31 N HN 0.337 nan 8.380 nan 0.000 0.423 32 S N -0.277 115.432 115.700 0.016 0.000 2.461 32 S HA -0.152 4.320 4.470 0.002 0.000 0.246 32 S C 1.673 176.289 174.600 0.025 0.000 1.007 32 S CA 0.773 58.981 58.200 0.013 0.000 0.976 32 S CB -0.428 62.773 63.200 0.002 0.000 0.763 32 S HN 0.347 nan 8.310 nan 0.000 0.508 33 L N 2.294 123.538 121.223 0.035 0.000 2.007 33 L HA -0.060 4.281 4.340 0.002 0.000 0.205 33 L C 2.438 179.356 176.870 0.080 0.000 1.073 33 L CA 1.846 56.715 54.840 0.048 0.000 0.744 33 L CB -0.530 41.554 42.059 0.042 0.000 0.898 33 L HN 0.298 nan 8.230 nan 0.000 0.435 34 R N -0.527 120.049 120.500 0.127 0.000 2.127 34 R HA -0.172 4.170 4.340 0.002 0.000 0.238 34 R C 2.118 178.469 176.300 0.086 0.000 1.134 34 R CA 1.557 57.746 56.100 0.148 0.000 0.975 34 R CB -0.564 29.885 30.300 0.248 0.000 0.865 34 R HN 0.361 nan 8.270 nan 0.000 0.447 35 R N 0.665 121.198 120.500 0.054 0.000 2.070 35 R HA -0.048 4.294 4.340 0.002 0.000 0.227 35 R C 2.410 178.734 176.300 0.039 0.000 1.147 35 R CA 1.383 57.502 56.100 0.032 0.000 0.924 35 R CB -1.110 29.198 30.300 0.014 0.000 0.827 35 R HN 0.080 nan 8.270 nan 0.000 0.431 36 V N 1.812 121.747 119.914 0.036 0.000 2.636 36 V HA -0.306 3.816 4.120 0.002 0.000 0.258 36 V C 2.260 178.381 176.094 0.046 0.000 1.092 36 V CA 1.640 63.962 62.300 0.036 0.000 1.110 36 V CB -0.350 31.490 31.823 0.028 0.000 0.685 36 V HN 0.328 nan 8.190 nan 0.000 0.481 37 M N -1.088 118.546 119.600 0.056 0.000 2.101 37 M HA -0.106 4.376 4.480 0.002 0.000 0.259 37 M C 1.997 178.337 176.300 0.066 0.000 1.083 37 M CA 2.273 57.612 55.300 0.065 0.000 1.114 37 M CB -0.314 32.336 32.600 0.084 0.000 1.281 37 M HN 0.205 nan 8.290 nan 0.000 0.422 38 I N 0.369 120.979 120.570 0.068 0.000 2.113 38 I HA -0.370 3.801 4.170 0.002 0.000 0.242 38 I C 2.431 178.589 176.117 0.068 0.000 1.057 38 I CA 2.128 63.468 61.300 0.066 0.000 1.314 38 I CB -1.276 36.757 38.000 0.055 0.000 1.022 38 I HN 0.482 nan 8.210 nan 0.000 0.408 39 A N -0.338 122.517 122.820 0.058 0.000 1.911 39 A HA -0.056 4.265 4.320 0.002 0.000 0.212 39 A C 1.964 179.587 177.584 0.064 0.000 1.189 39 A CA 0.842 52.914 52.037 0.059 0.000 0.639 39 A CB -0.172 18.853 19.000 0.042 0.000 0.839 39 A HN 0.481 nan 8.150 nan 0.000 0.449 40 E N -0.313 119.919 120.200 0.053 0.000 2.562 40 E HA 0.206 4.558 4.350 0.002 0.000 0.214 40 E C -0.166 176.461 176.600 0.046 0.000 0.979 40 E CA -0.340 56.087 56.400 0.045 0.000 1.002 40 E CB 0.415 30.133 29.700 0.030 0.000 1.048 40 E HN 0.752 nan 8.360 nan 0.000 0.488 41 I N 0.369 120.970 120.570 0.052 0.000 2.421 41 I HA 0.294 4.465 4.170 0.002 0.000 0.291 41 I C -2.445 173.701 176.117 0.048 0.000 1.089 41 I CA -2.261 59.065 61.300 0.044 0.000 1.354 41 I CB -0.224 37.800 38.000 0.040 0.000 1.413 41 I HN -0.363 nan 8.210 nan 0.000 0.513 42 P HA 0.097 nan 4.420 nan 0.000 0.266 42 P C -0.273 177.032 177.300 0.008 0.000 1.186 42 P CA 0.447 63.538 63.100 -0.016 0.000 0.767 42 P CB 0.674 32.326 31.700 -0.081 0.000 0.820 43 T N 1.225 115.790 114.554 0.019 0.000 2.749 43 T HA 0.441 4.793 4.350 0.002 0.000 0.310 43 T C -1.613 173.207 174.700 0.200 0.000 1.496 43 T CA -0.497 61.671 62.100 0.113 0.000 1.006 43 T CB 0.610 69.583 68.868 0.176 0.000 1.457 43 T HN 0.151 nan 8.240 nan 0.000 0.497 44 L N 2.198 123.539 121.223 0.196 0.000 2.295 44 L HA 0.897 5.238 4.340 0.002 0.000 0.285 44 L C -0.660 176.342 176.870 0.219 0.000 1.035 44 L CA 0.046 55.016 54.840 0.216 0.000 0.806 44 L CB 0.753 42.860 42.059 0.079 0.000 1.214 44 L HN 0.840 nan 8.230 nan 0.000 0.426 45 A N 5.110 128.079 122.820 0.248 0.000 2.589 45 A HA 0.584 4.905 4.320 0.002 0.000 0.296 45 A C -0.969 176.568 177.584 -0.077 0.000 1.062 45 A CA -0.759 51.253 52.037 -0.042 0.000 0.686 45 A CB 0.835 19.640 19.000 -0.326 0.000 1.282 45 A HN 0.518 nan 8.150 nan 0.000 0.404 46 I N 1.168 121.666 120.570 -0.119 0.000 2.845 46 I HA 0.043 4.214 4.170 0.002 0.000 0.296 46 I C 0.449 176.484 176.117 -0.137 0.000 1.216 46 I CA 1.220 62.465 61.300 -0.093 0.000 1.438 46 I CB 0.106 38.048 38.000 -0.097 0.000 1.342 46 I HN 0.874 nan 8.210 nan 0.000 0.577 47 D N 2.494 122.873 120.400 -0.035 0.000 2.704 47 D HA 0.131 4.772 4.640 0.002 0.000 0.291 47 D C -0.557 175.770 176.300 0.046 0.000 1.610 47 D CA 0.049 54.043 54.000 -0.010 0.000 0.807 47 D CB 0.511 41.414 40.800 0.173 0.000 1.233 47 D HN 0.495 nan 8.370 nan 0.000 0.445 48 S N 0.110 115.828 115.700 0.030 0.000 2.561 48 S HA 0.398 4.869 4.470 0.002 0.000 0.292 48 S C -1.738 172.884 174.600 0.037 0.000 1.107 48 S CA -0.567 57.664 58.200 0.051 0.000 0.969 48 S CB 0.642 63.903 63.200 0.100 0.000 1.150 48 S HN -0.018 nan 8.310 nan 0.000 0.451 49 V N 4.332 124.264 119.914 0.031 0.000 2.378 49 V HA 0.536 4.657 4.120 0.002 0.000 0.288 49 V C -0.129 175.988 176.094 0.037 0.000 1.016 49 V CA -0.728 61.589 62.300 0.028 0.000 0.840 49 V CB 1.362 33.196 31.823 0.020 0.000 0.994 49 V HN 0.847 nan 8.190 nan 0.000 0.431 50 E N 3.228 123.451 120.200 0.040 0.000 2.089 50 E HA 0.440 4.791 4.350 0.002 0.000 0.284 50 E C -0.854 175.765 176.600 0.031 0.000 1.023 50 E CA -0.352 56.072 56.400 0.040 0.000 0.819 50 E CB 1.806 31.534 29.700 0.048 0.000 1.076 50 E HN 0.560 nan 8.360 nan 0.000 0.396 51 V N 3.934 123.866 119.914 0.030 0.000 2.383 51 V HA 0.053 4.175 4.120 0.002 0.000 0.275 51 V C 1.129 177.236 176.094 0.023 0.000 1.036 51 V CA -0.181 62.135 62.300 0.026 0.000 0.889 51 V CB 1.245 33.085 31.823 0.028 0.000 0.985 51 V HN 0.796 nan 8.190 nan 0.000 0.459 52 E N 3.465 123.677 120.200 0.020 0.000 2.011 52 E HA -0.008 4.343 4.350 0.002 0.000 0.191 52 E C 0.640 177.249 176.600 0.016 0.000 0.979 52 E CA 1.294 57.703 56.400 0.016 0.000 0.822 52 E CB 0.389 30.096 29.700 0.012 0.000 0.782 52 E HN 0.828 nan 8.360 nan 0.000 0.459 53 T N -0.836 113.729 114.554 0.018 0.000 2.912 53 T HA 0.435 4.786 4.350 0.002 0.000 0.299 53 T C -0.980 173.737 174.700 0.028 0.000 1.052 53 T CA -1.048 61.066 62.100 0.022 0.000 0.996 53 T CB 1.632 70.513 68.868 0.023 0.000 1.070 53 T HN 0.123 nan 8.240 nan 0.000 0.465 54 N N 1.325 120.041 118.700 0.027 0.000 2.640 54 N HA 0.246 4.987 4.740 0.002 0.000 0.262 54 N C -0.065 175.456 175.510 0.018 0.000 1.174 54 N CA -0.517 52.546 53.050 0.022 0.000 0.791 54 N CB 1.151 39.649 38.487 0.019 0.000 1.279 54 N HN 0.797 nan 8.380 nan 0.000 0.535 55 T N -0.818 113.751 114.554 0.024 0.000 3.284 55 T HA 0.215 4.566 4.350 0.002 0.000 0.249 55 T C 0.258 174.954 174.700 -0.007 0.000 0.944 55 T CA -0.363 61.745 62.100 0.014 0.000 0.919 55 T CB -0.685 68.200 68.868 0.029 0.000 1.089 55 T HN 0.316 nan 8.240 nan 0.000 0.576 56 T N 1.582 116.125 114.554 -0.019 0.000 2.882 56 T HA 0.277 4.628 4.350 0.002 0.000 0.287 56 T C 1.927 176.595 174.700 -0.055 0.000 1.014 56 T CA -0.489 61.584 62.100 -0.046 0.000 1.049 56 T CB 1.527 70.357 68.868 -0.063 0.000 1.001 56 T HN 0.213 nan 8.240 nan 0.000 0.525 57 V N -0.310 119.560 119.914 -0.074 0.000 2.867 57 V HA 0.052 4.173 4.120 0.002 0.000 0.260 57 V C 0.734 176.763 176.094 -0.109 0.000 1.099 57 V CA 1.078 63.329 62.300 -0.080 0.000 1.122 57 V CB -1.330 30.440 31.823 -0.088 0.000 0.708 57 V HN 0.591 nan 8.190 nan 0.000 0.490 58 L N 1.159 122.295 121.223 -0.145 0.000 2.325 58 L HA 0.752 5.093 4.340 0.002 0.000 0.279 58 L C 0.693 177.514 176.870 -0.082 0.000 1.054 58 L CA -0.225 54.488 54.840 -0.211 0.000 0.804 58 L CB 1.101 42.946 42.059 -0.358 0.000 1.200 58 L HN 0.217 nan 8.230 nan 0.000 0.436 59 A N 1.874 124.691 122.820 -0.005 0.000 2.346 59 A HA 0.099 4.420 4.320 0.002 0.000 0.252 59 A C 0.902 178.542 177.584 0.093 0.000 1.089 59 A CA -0.309 51.767 52.037 0.065 0.000 0.797 59 A CB 0.207 19.274 19.000 0.111 0.000 1.047 59 A HN 0.904 nan 8.150 nan 0.000 0.494 60 D N 0.677 121.122 120.400 0.074 0.000 2.156 60 D HA -0.211 4.430 4.640 0.002 0.000 0.190 60 D C 1.739 178.105 176.300 0.110 0.000 0.998 60 D CA 2.028 56.073 54.000 0.074 0.000 0.842 60 D CB -0.225 40.607 40.800 0.054 0.000 0.974 60 D HN 0.841 nan 8.370 nan 0.000 0.447 61 E N 0.498 120.761 120.200 0.106 0.000 2.265 61 E HA -0.167 4.185 4.350 0.002 0.000 0.196 61 E C 2.189 178.868 176.600 0.132 0.000 0.996 61 E CA 0.379 56.834 56.400 0.093 0.000 0.832 61 E CB -0.777 28.952 29.700 0.049 0.000 0.756 61 E HN 0.390 nan 8.360 nan 0.000 0.491 62 F N 1.919 121.874 119.950 0.008 0.000 2.010 62 F HA -0.204 4.324 4.527 0.002 0.000 0.296 62 F C 2.397 178.229 175.800 0.052 0.000 1.146 62 F CA 1.736 59.736 58.000 0.000 0.000 1.181 62 F CB -0.112 38.876 39.000 -0.020 0.000 0.965 62 F HN -0.150 nan 8.300 nan 0.000 0.480 63 I N 0.764 121.559 120.570 0.376 0.000 2.145 63 I HA -0.412 3.759 4.170 0.002 0.000 0.244 63 I C 2.682 178.901 176.117 0.170 0.000 1.075 63 I CA 1.406 62.835 61.300 0.215 0.000 1.332 63 I CB -1.355 36.699 38.000 0.090 0.000 1.033 63 I HN 0.293 nan 8.210 nan 0.000 0.410 64 A N 0.584 123.484 122.820 0.134 0.000 1.881 64 A HA -0.402 3.920 4.320 0.002 0.000 0.219 64 A C 2.267 179.896 177.584 0.075 0.000 1.215 64 A CA 2.766 54.852 52.037 0.081 0.000 0.648 64 A CB -1.489 17.555 19.000 0.073 0.000 0.832 64 A HN 0.699 nan 8.150 nan 0.000 0.455 65 H N -0.433 118.641 119.070 0.007 0.000 2.289 65 H HA -0.146 4.411 4.556 0.002 0.000 0.296 65 H C 2.313 177.632 175.328 -0.014 0.000 1.091 65 H CA 2.193 58.223 56.048 -0.030 0.000 1.274 65 H CB -0.076 29.643 29.762 -0.072 0.000 1.364 65 H HN 0.465 nan 8.280 nan 0.000 0.490 66 R N 0.143 120.791 120.500 0.246 0.000 2.091 66 R HA -0.140 4.201 4.340 0.002 0.000 0.238 66 R C 2.629 178.934 176.300 0.009 0.000 1.136 66 R CA 1.585 57.787 56.100 0.170 0.000 0.959 66 R CB -0.601 29.841 30.300 0.238 0.000 0.856 66 R HN 0.389 nan 8.270 nan 0.000 0.437 67 L N 0.296 121.524 121.223 0.008 0.000 2.079 67 L HA -0.131 4.210 4.340 0.002 0.000 0.210 67 L C 2.646 179.445 176.870 -0.118 0.000 1.081 67 L CA 1.355 56.172 54.840 -0.038 0.000 0.752 67 L CB -0.981 41.065 42.059 -0.021 0.000 0.896 67 L HN 0.364 nan 8.230 nan 0.000 0.433 68 G N 0.408 109.090 108.800 -0.197 0.000 2.586 68 G HA2 -0.285 3.676 3.960 0.002 0.000 0.218 68 G HA3 -0.285 3.676 3.960 0.002 0.000 0.218 68 G C 1.421 176.127 174.900 -0.322 0.000 1.216 68 G CA 0.648 45.542 45.100 -0.342 0.000 0.786 68 G HN 0.145 nan 8.290 nan 0.000 0.583 69 L N 1.127 122.183 121.223 -0.279 0.000 2.187 69 L HA 0.102 4.443 4.340 0.002 0.000 0.213 69 L C 1.691 178.491 176.870 -0.117 0.000 1.100 69 L CA 0.408 55.130 54.840 -0.196 0.000 0.765 69 L CB -1.233 40.740 42.059 -0.143 0.000 0.904 69 L HN 0.245 nan 8.230 nan 0.000 0.437 70 I N 2.989 123.504 120.570 -0.091 0.000 2.821 70 I HA -0.065 4.106 4.170 0.002 0.000 0.294 70 I C -1.543 174.550 176.117 -0.040 0.000 1.210 70 I CA -0.995 60.279 61.300 -0.043 0.000 1.430 70 I CB -0.026 37.959 38.000 -0.026 0.000 1.356 70 I HN 0.019 nan 8.210 nan 0.000 0.563 71 P HA 0.178 nan 4.420 nan 0.000 0.264 71 P C -0.908 176.401 177.300 0.015 0.000 1.229 71 P CA 0.263 63.365 63.100 0.004 0.000 0.780 71 P CB 0.452 32.163 31.700 0.018 0.000 0.808 72 L N 2.474 123.706 121.223 0.014 0.000 2.346 72 L HA 0.395 4.737 4.340 0.002 0.000 0.274 72 L C 0.631 177.520 176.870 0.033 0.000 1.007 72 L CA -1.258 53.593 54.840 0.019 0.000 0.818 72 L CB 1.787 43.846 42.059 -0.001 0.000 1.284 72 L HN 0.210 nan 8.230 nan 0.000 0.424 73 Q N 0.697 120.523 119.800 0.044 0.000 2.300 73 Q HA 0.107 4.449 4.340 0.002 0.000 0.280 73 Q C 0.006 176.026 176.000 0.034 0.000 1.033 73 Q CA 0.596 56.434 55.803 0.057 0.000 0.903 73 Q CB 0.931 29.736 28.738 0.111 0.000 1.195 73 Q HN 0.634 nan 8.270 nan 0.000 0.386 74 S N 3.689 119.411 115.700 0.036 0.000 2.701 74 S HA 0.029 4.500 4.470 0.002 0.000 0.242 74 S C 0.924 175.534 174.600 0.017 0.000 1.025 74 S CA 0.025 58.240 58.200 0.025 0.000 1.016 74 S CB -0.031 63.192 63.200 0.038 0.000 0.977 74 S HN 0.803 nan 8.310 nan 0.000 0.546 75 M N 2.988 122.603 119.600 0.025 0.000 2.226 75 M HA -0.181 4.300 4.480 0.002 0.000 0.257 75 M C 0.743 177.047 176.300 0.006 0.000 1.070 75 M CA 1.966 57.277 55.300 0.018 0.000 1.087 75 M CB -0.419 32.196 32.600 0.026 0.000 1.278 75 M HN -0.017 nan 8.290 nan 0.000 0.426 76 D N 0.242 120.646 120.400 0.006 0.000 2.323 76 D HA 0.017 4.658 4.640 0.002 0.000 0.239 76 D C 1.705 177.992 176.300 -0.023 0.000 1.129 76 D CA 0.119 54.115 54.000 -0.006 0.000 0.865 76 D CB -0.204 40.596 40.800 0.000 0.000 0.913 76 D HN 0.387 nan 8.370 nan 0.000 0.517 77 I N 1.109 121.663 120.570 -0.026 0.000 2.335 77 I HA -0.209 3.962 4.170 0.002 0.000 0.251 77 I C 1.353 177.420 176.117 -0.083 0.000 1.129 77 I CA 1.289 62.560 61.300 -0.049 0.000 1.402 77 I CB -0.251 37.725 38.000 -0.039 0.000 1.069 77 I HN -0.005 nan 8.210 nan 0.000 0.424 78 E N 0.195 120.353 120.200 -0.070 0.000 2.461 78 E HA -0.172 4.179 4.350 0.002 0.000 0.196 78 E C 1.075 177.628 176.600 -0.079 0.000 1.129 78 E CA 0.046 56.394 56.400 -0.086 0.000 0.902 78 E CB -0.079 29.586 29.700 -0.058 0.000 0.963 78 E HN 0.656 nan 8.360 nan 0.000 0.503 79 Q N -0.413 119.343 119.800 -0.073 0.000 2.086 79 Q HA 0.202 4.544 4.340 0.002 0.000 0.220 79 Q C -0.266 175.695 176.000 -0.066 0.000 0.792 79 Q CA -0.340 55.428 55.803 -0.060 0.000 1.062 79 Q CB 0.387 29.103 28.738 -0.036 0.000 1.198 79 Q HN 0.043 nan 8.270 nan 0.000 0.466 80 L N 1.112 122.278 121.223 -0.096 0.000 2.331 80 L HA 0.521 4.862 4.340 0.002 0.000 0.275 80 L C -0.600 176.177 176.870 -0.154 0.000 1.022 80 L CA -0.446 54.335 54.840 -0.099 0.000 0.812 80 L CB 1.966 43.970 42.059 -0.092 0.000 1.257 80 L HN 0.197 nan 8.230 nan 0.000 0.435 81 E N 2.103 122.236 120.200 -0.112 0.000 2.319 81 E HA 0.184 4.535 4.350 0.002 0.000 0.268 81 E C -1.246 175.280 176.600 -0.123 0.000 1.050 81 E CA -0.533 55.796 56.400 -0.118 0.000 0.878 81 E CB 0.669 30.346 29.700 -0.039 0.000 1.066 81 E HN 0.571 nan 8.360 nan 0.000 0.406 82 Y N 2.027 122.280 120.300 -0.078 0.000 2.632 82 Y HA -0.088 4.464 4.550 0.002 0.000 0.329 82 Y C 1.605 177.455 175.900 -0.083 0.000 1.174 82 Y CA -0.067 57.973 58.100 -0.099 0.000 1.469 82 Y CB 0.746 39.135 38.460 -0.119 0.000 1.242 82 Y HN 0.588 nan 8.280 nan 0.000 0.540 83 S N 2.831 118.598 115.700 0.111 0.000 2.442 83 S HA -0.244 4.227 4.470 0.002 0.000 0.236 83 S C 1.827 176.438 174.600 0.018 0.000 1.007 83 S CA 1.402 59.638 58.200 0.060 0.000 0.965 83 S CB -0.273 62.975 63.200 0.079 0.000 0.773 83 S HN 0.761 nan 8.310 nan 0.000 0.504 84 R N 1.293 121.794 120.500 0.002 0.000 2.235 84 R HA 0.059 4.400 4.340 0.002 0.000 0.213 84 R C 0.814 177.055 176.300 -0.097 0.000 1.059 84 R CA 1.364 57.429 56.100 -0.058 0.000 0.997 84 R CB -0.270 29.966 30.300 -0.108 0.000 0.884 84 R HN 0.220 nan 8.270 nan 0.000 0.462 85 D N 0.984 121.339 120.400 -0.076 0.000 2.468 85 D HA -0.017 4.624 4.640 0.002 0.000 0.243 85 D C 0.389 176.517 176.300 -0.287 0.000 0.994 85 D CA 0.224 54.128 54.000 -0.159 0.000 0.932 85 D CB -0.594 40.178 40.800 -0.047 0.000 1.078 85 D HN 0.150 nan 8.370 nan 0.000 0.473 86 C N 1.528 120.741 119.300 -0.145 0.000 2.275 86 C HA -0.171 4.291 4.460 0.002 0.000 0.391 86 C C 1.793 176.711 174.990 -0.120 0.000 1.503 86 C CA -0.094 58.866 59.018 -0.097 0.000 1.502 86 C CB -1.308 26.433 27.740 0.002 0.000 2.529 86 C HN 0.211 nan 8.230 nan 0.000 0.588 87 F N 3.986 123.948 119.950 0.019 0.000 2.748 87 F HA 0.082 4.609 4.527 -0.000 0.000 0.299 87 F C 2.020 177.826 175.800 0.010 0.000 1.154 87 F CA 0.336 58.344 58.000 0.013 0.000 1.446 87 F CB -0.521 38.484 39.000 0.009 0.000 1.112 87 F HN 0.836 nan 8.300 nan 0.000 0.584 88 C N 0.582 119.972 119.300 0.149 0.000 2.689 88 C HA 0.177 4.639 4.460 0.002 0.000 0.409 88 C C 0.610 175.632 174.990 0.053 0.000 1.293 88 C CA -1.310 57.764 59.018 0.093 0.000 2.136 88 C CB 0.164 27.949 27.740 0.074 0.000 2.719 88 C HN 0.500 nan 8.230 nan 0.000 0.644 89 E N 2.195 122.413 120.200 0.030 0.000 2.313 89 E HA 0.136 4.487 4.350 0.002 0.000 0.276 89 E C 0.531 177.101 176.600 -0.050 0.000 1.031 89 E CA 0.049 56.447 56.400 -0.003 0.000 0.857 89 E CB 0.543 30.241 29.700 -0.003 0.000 1.040 89 E HN 0.890 nan 8.360 nan 0.000 0.408 90 D N 1.566 121.923 120.400 -0.071 0.000 3.852 90 D HA -0.304 4.337 4.640 0.002 0.000 0.164 90 D C -0.026 176.229 176.300 -0.075 0.000 0.807 90 D CA 2.345 56.271 54.000 -0.124 0.000 0.906 90 D CB -0.840 39.797 40.800 -0.273 0.000 0.424 90 D HN 0.813 nan 8.370 nan 0.000 0.365 91 H N -0.481 118.605 119.070 0.026 0.000 2.570 91 H HA 0.638 5.198 4.556 0.007 0.000 0.342 91 H C 0.482 175.825 175.328 0.025 0.000 1.245 91 H CA -0.413 55.650 56.048 0.026 0.000 1.318 91 H CB 1.180 30.957 29.762 0.027 0.000 1.694 91 H HN 0.745 nan 8.280 nan 0.000 0.592 92 C N -0.693 118.756 119.300 0.247 0.000 3.293 92 C HA 0.221 4.683 4.460 0.002 0.000 0.362 92 C C 0.141 175.176 174.990 0.075 0.000 1.539 92 C CA -0.528 58.581 59.018 0.152 0.000 1.201 92 C CB 1.073 28.874 27.740 0.101 0.000 1.770 92 C HN 0.876 nan 8.230 nan 0.000 0.440 93 D N -0.200 120.227 120.400 0.044 0.000 2.349 93 D HA 0.041 4.682 4.640 0.002 0.000 0.224 93 D C 1.361 177.668 176.300 0.011 0.000 1.029 93 D CA 0.436 54.443 54.000 0.011 0.000 0.879 93 D CB -0.087 40.715 40.800 0.005 0.000 0.906 93 D HN 0.683 nan 8.370 nan 0.000 0.528 94 K N 0.183 120.599 120.400 0.026 0.000 2.361 94 K HA 0.021 4.342 4.320 0.002 0.000 0.196 94 K C 1.136 177.742 176.600 0.010 0.000 1.039 94 K CA 0.906 57.205 56.287 0.021 0.000 1.001 94 K CB 0.210 32.733 32.500 0.039 0.000 0.795 94 K HN 0.424 nan 8.250 nan 0.000 0.495 95 C N -1.673 117.640 119.300 0.021 0.000 3.294 95 C HA 0.375 4.837 4.460 0.002 0.000 0.441 95 C C 0.531 175.529 174.990 0.013 0.000 1.364 95 C CA -0.247 58.781 59.018 0.016 0.000 2.059 95 C CB -0.126 27.641 27.740 0.046 0.000 2.925 95 C HN 0.198 nan 8.230 nan 0.000 0.633 96 S N 0.669 116.376 115.700 0.012 0.000 2.548 96 S HA 0.781 5.252 4.470 0.002 0.000 0.286 96 S C -1.015 173.548 174.600 -0.061 0.000 1.098 96 S CA -0.386 57.801 58.200 -0.023 0.000 0.930 96 S CB 1.674 64.850 63.200 -0.040 0.000 1.070 96 S HN 0.350 nan 8.310 nan 0.000 0.480 97 V N 1.934 121.806 119.914 -0.070 0.000 2.567 97 V HA 0.508 4.629 4.120 0.002 0.000 0.289 97 V C -0.151 175.872 176.094 -0.118 0.000 1.049 97 V CA -0.656 61.590 62.300 -0.090 0.000 0.969 97 V CB 1.311 33.077 31.823 -0.094 0.000 0.995 97 V HN 0.804 nan 8.190 nan 0.000 0.471 98 V N 5.386 125.226 119.914 -0.124 0.000 2.483 98 V HA 0.525 4.646 4.120 0.002 0.000 0.295 98 V C -0.127 175.919 176.094 -0.080 0.000 1.035 98 V CA -0.538 61.684 62.300 -0.130 0.000 0.896 98 V CB 1.589 33.317 31.823 -0.158 0.000 0.986 98 V HN 0.598 nan 8.190 nan 0.000 0.447 99 L N 2.817 124.002 121.223 -0.063 0.000 2.333 99 L HA 0.736 5.078 4.340 0.002 0.000 0.269 99 L C -0.182 176.676 176.870 -0.021 0.000 1.010 99 L CA -0.420 54.398 54.840 -0.037 0.000 0.818 99 L CB 2.142 44.182 42.059 -0.031 0.000 1.306 99 L HN 0.518 nan 8.230 nan 0.000 0.430 100 T N 2.543 117.092 114.554 -0.008 0.000 2.824 100 T HA 0.619 4.970 4.350 0.002 0.000 0.282 100 T C -0.890 173.816 174.700 0.010 0.000 0.993 100 T CA -0.344 61.757 62.100 0.001 0.000 0.967 100 T CB 2.121 70.991 68.868 0.004 0.000 0.960 100 T HN 0.304 nan 8.240 nan 0.000 0.441 101 L N 4.065 125.295 121.223 0.013 0.000 2.381 101 L HA 0.627 4.968 4.340 0.002 0.000 0.274 101 L C -1.333 175.551 176.870 0.023 0.000 0.988 101 L CA -0.254 54.598 54.840 0.020 0.000 0.824 101 L CB 1.726 43.796 42.059 0.019 0.000 1.263 101 L HN 0.644 nan 8.230 nan 0.000 0.410 102 Q N 4.037 123.855 119.800 0.030 0.000 2.359 102 Q HA 0.958 5.299 4.340 0.002 0.000 0.274 102 Q C -1.275 174.760 176.000 0.058 0.000 1.074 102 Q CA -0.585 55.242 55.803 0.040 0.000 0.810 102 Q CB 2.303 31.059 28.738 0.029 0.000 1.342 102 Q HN 0.778 nan 8.270 nan 0.000 0.427 103 A N 1.328 124.197 122.820 0.082 0.000 2.588 103 A HA 0.930 5.251 4.320 0.002 0.000 0.290 103 A C -2.028 175.676 177.584 0.201 0.000 1.136 103 A CA -0.723 51.382 52.037 0.113 0.000 0.681 103 A CB 1.688 20.726 19.000 0.062 0.000 1.282 103 A HN 0.732 nan 8.150 nan 0.000 0.421 104 F N -0.335 119.609 119.950 -0.009 0.000 2.654 104 F HA 0.567 5.095 4.527 0.002 0.000 0.314 104 F C 0.258 176.051 175.800 -0.011 0.000 1.116 104 F CA 0.075 58.069 58.000 -0.010 0.000 1.017 104 F CB 0.970 39.967 39.000 -0.005 0.000 1.285 104 F HN 1.085 nan 8.300 nan 0.000 0.448 105 G N 3.586 111.943 108.800 -0.738 0.000 2.254 105 G HA2 0.306 4.267 3.960 0.002 0.000 0.253 105 G HA3 0.306 4.267 3.960 0.002 0.000 0.253 105 G C -0.039 174.350 174.900 -0.852 0.000 1.246 105 G CA 0.267 44.980 45.100 -0.645 0.000 0.946 105 G HN 0.882 nan 8.290 nan 0.000 0.474 106 E N 0.935 120.910 120.200 -0.374 0.000 2.444 106 E HA 0.103 4.455 4.350 0.002 0.000 0.203 106 E C 1.828 178.359 176.600 -0.114 0.000 0.847 106 E CA 0.574 56.859 56.400 -0.191 0.000 1.142 106 E CB 0.471 30.151 29.700 -0.033 0.000 1.125 106 E HN 0.581 nan 8.360 nan 0.000 0.521 107 S N -0.422 115.219 115.700 -0.099 0.000 2.690 107 S HA 0.281 4.752 4.470 0.002 0.000 0.285 107 S C 0.921 175.477 174.600 -0.074 0.000 1.135 107 S CA -0.570 57.592 58.200 -0.063 0.000 1.020 107 S CB 0.864 64.040 63.200 -0.040 0.000 1.159 107 S HN 0.005 nan 8.310 nan 0.000 0.534 108 E N 1.365 121.535 120.200 -0.050 0.000 2.030 108 E HA 0.050 4.401 4.350 0.002 0.000 0.189 108 E C 0.855 177.427 176.600 -0.047 0.000 0.974 108 E CA 1.009 57.380 56.400 -0.047 0.000 0.807 108 E CB -1.038 28.643 29.700 -0.032 0.000 0.771 108 E HN 0.781 nan 8.360 nan 0.000 0.451 109 S N 2.198 117.877 115.700 -0.035 0.000 2.571 109 S HA 0.038 4.509 4.470 0.002 0.000 0.297 109 S C 0.156 174.732 174.600 -0.040 0.000 1.234 109 S CA -0.216 57.966 58.200 -0.031 0.000 1.120 109 S CB -0.396 62.793 63.200 -0.017 0.000 0.923 109 S HN 0.036 nan 8.310 nan 0.000 0.504 110 T N 4.453 118.979 114.554 -0.046 0.000 2.153 110 T HA -0.114 4.238 4.350 0.002 0.000 0.179 110 T C 0.339 175.005 174.700 -0.056 0.000 1.064 110 T CA 0.871 62.937 62.100 -0.056 0.000 1.637 110 T CB -0.741 68.098 68.868 -0.048 0.000 0.966 110 T HN 0.812 nan 8.240 nan 0.000 0.412 111 T N 6.195 120.704 114.554 -0.075 0.000 2.743 111 T HA 0.288 4.639 4.350 0.002 0.000 0.292 111 T C 0.638 175.278 174.700 -0.099 0.000 0.972 111 T CA -0.799 61.261 62.100 -0.068 0.000 0.967 111 T CB 0.639 69.463 68.868 -0.072 0.000 0.926 111 T HN 0.519 nan 8.240 nan 0.000 0.459 112 N N 1.278 119.906 118.700 -0.121 0.000 2.467 112 N HA 0.416 5.157 4.740 0.002 0.000 0.262 112 N C -0.784 174.559 175.510 -0.277 0.000 1.234 112 N CA -0.604 52.273 53.050 -0.288 0.000 0.952 112 N CB 0.885 39.046 38.487 -0.543 0.000 1.158 112 N HN 0.254 nan 8.380 nan 0.000 0.463 113 V N 2.686 122.384 119.914 -0.359 0.000 2.327 113 V HA 0.221 4.342 4.120 0.002 0.000 0.272 113 V C -0.811 175.122 176.094 -0.269 0.000 1.019 113 V CA -0.583 61.594 62.300 -0.206 0.000 0.814 113 V CB -0.545 31.213 31.823 -0.108 0.000 1.040 113 V HN 0.555 nan 8.190 nan 0.000 0.440 114 Y N 1.765 122.068 120.300 0.005 0.000 2.260 114 Y HA 0.165 4.717 4.550 0.002 0.000 0.339 114 Y C 1.889 177.795 175.900 0.010 0.000 1.317 114 Y CA 0.554 58.658 58.100 0.007 0.000 1.514 114 Y CB 0.797 39.262 38.460 0.007 0.000 1.382 114 Y HN 0.588 nan 8.280 nan 0.000 0.581 115 S N -0.517 115.297 115.700 0.189 0.000 2.575 115 S HA -0.025 4.446 4.470 0.002 0.000 0.215 115 S C 1.548 176.208 174.600 0.099 0.000 0.966 115 S CA 0.060 58.323 58.200 0.105 0.000 0.911 115 S CB -0.209 63.036 63.200 0.075 0.000 0.780 115 S HN 0.749 nan 8.310 nan 0.000 0.514 116 K N 1.425 121.900 120.400 0.125 0.000 2.148 116 K HA -0.096 4.225 4.320 0.002 0.000 0.204 116 K C 0.228 176.878 176.600 0.083 0.000 1.050 116 K CA 1.580 57.916 56.287 0.083 0.000 0.942 116 K CB -0.357 32.172 32.500 0.049 0.000 0.724 116 K HN 0.244 nan 8.250 nan 0.000 0.446 117 D N 1.089 121.553 120.400 0.107 0.000 2.371 117 D HA 0.034 4.675 4.640 0.002 0.000 0.234 117 D C 0.077 176.413 176.300 0.059 0.000 1.049 117 D CA 0.393 54.443 54.000 0.082 0.000 0.907 117 D CB 0.020 40.871 40.800 0.086 0.000 0.891 117 D HN 0.178 nan 8.370 nan 0.000 0.531 118 L N 0.192 121.449 121.223 0.057 0.000 2.375 118 L HA 0.383 4.724 4.340 0.002 0.000 0.271 118 L C -0.171 176.724 176.870 0.042 0.000 1.107 118 L CA -0.485 54.380 54.840 0.042 0.000 0.806 118 L CB 1.644 43.725 42.059 0.036 0.000 1.146 118 L HN -0.222 nan 8.230 nan 0.000 0.447 119 V N 4.532 124.463 119.914 0.028 0.000 2.569 119 V HA 0.330 4.452 4.120 0.002 0.000 0.301 119 V C 0.086 176.185 176.094 0.008 0.000 1.044 119 V CA -0.654 61.663 62.300 0.028 0.000 0.874 119 V CB 2.021 33.860 31.823 0.026 0.000 1.002 119 V HN 0.411 nan 8.190 nan 0.000 0.424 120 I N 6.071 126.645 120.570 0.007 0.000 2.872 120 I HA 0.075 4.247 4.170 0.002 0.000 0.291 120 I C 1.070 177.180 176.117 -0.013 0.000 1.216 120 I CA 0.818 62.103 61.300 -0.025 0.000 1.424 120 I CB 1.004 38.985 38.000 -0.032 0.000 1.351 120 I HN 0.376 nan 8.210 nan 0.000 0.592 121 V N 3.266 123.164 119.914 -0.027 0.000 3.029 121 V HA -0.013 4.108 4.120 0.002 0.000 0.230 121 V C 1.111 177.193 176.094 -0.019 0.000 1.254 121 V CA 0.732 63.022 62.300 -0.017 0.000 1.276 121 V CB 0.404 32.216 31.823 -0.017 0.000 1.080 121 V HN 0.904 nan 8.190 nan 0.000 0.495 122 S N 1.306 116.985 115.700 -0.035 0.000 2.596 122 S HA 0.102 4.573 4.470 0.002 0.000 0.260 122 S C -0.009 174.577 174.600 -0.022 0.000 1.336 122 S CA -0.067 58.116 58.200 -0.029 0.000 0.993 122 S CB 0.202 63.374 63.200 -0.046 0.000 0.923 122 S HN 0.439 nan 8.310 nan 0.000 0.567 123 N N 0.656 119.349 118.700 -0.012 0.000 2.452 123 N HA 0.160 4.901 4.740 0.002 0.000 0.266 123 N C 0.665 176.168 175.510 -0.013 0.000 1.175 123 N CA -0.129 52.917 53.050 -0.006 0.000 0.945 123 N CB 0.021 38.509 38.487 0.002 0.000 1.063 123 N HN 0.656 nan 8.380 nan 0.000 0.472 124 L N 3.660 124.877 121.223 -0.011 0.000 2.610 124 L HA 0.040 4.381 4.340 0.002 0.000 0.232 124 L C 0.704 177.573 176.870 -0.002 0.000 1.149 124 L CA 0.095 54.927 54.840 -0.014 0.000 0.872 124 L CB -0.540 41.516 42.059 -0.005 0.000 0.992 124 L HN 0.756 nan 8.230 nan 0.000 0.447 125 M N 0.187 119.788 119.600 0.003 0.000 2.237 125 M HA -0.287 4.194 4.480 0.002 0.000 0.198 125 M C 1.185 177.490 176.300 0.008 0.000 0.321 125 M CA 0.845 56.148 55.300 0.006 0.000 0.398 125 M CB -2.580 30.022 32.600 0.003 0.000 1.251 125 M HN 0.521 nan 8.290 nan 0.000 0.921 126 G N 0.308 109.116 108.800 0.015 0.000 2.189 126 G HA2 -0.336 3.626 3.960 0.002 0.000 0.267 126 G HA3 -0.336 3.626 3.960 0.002 0.000 0.267 126 G C 0.316 175.230 174.900 0.022 0.000 0.975 126 G CA 0.889 46.001 45.100 0.020 0.000 0.644 126 G HN 0.823 nan 8.290 nan 0.000 0.537 127 R N -0.489 120.020 120.500 0.016 0.000 2.649 127 R HA 0.471 4.812 4.340 0.002 0.000 0.270 127 R C -0.224 176.097 176.300 0.034 0.000 1.105 127 R CA -0.402 55.707 56.100 0.015 0.000 1.193 127 R CB 0.347 30.647 30.300 -0.001 0.000 1.120 127 R HN 0.098 nan 8.270 nan 0.000 0.561 128 N N 0.624 119.347 118.700 0.039 0.000 2.645 128 N HA 0.301 5.043 4.740 0.002 0.000 0.233 128 N C -1.649 173.895 175.510 0.056 0.000 1.058 128 N CA -0.444 52.653 53.050 0.078 0.000 0.942 128 N CB 0.069 38.595 38.487 0.066 0.000 1.210 128 N HN 0.568 nan 8.380 nan 0.000 0.512 129 I N 0.242 120.825 120.570 0.021 0.000 3.006 129 I HA 0.456 4.627 4.170 0.002 0.000 0.306 129 I C 0.788 176.775 176.117 -0.216 0.000 1.250 129 I CA -0.284 60.981 61.300 -0.058 0.000 0.996 129 I CB 2.006 39.969 38.000 -0.062 0.000 1.261 129 I HN 0.526 nan 8.210 nan 0.000 0.442 130 G N 2.870 111.579 108.800 -0.152 0.000 2.187 130 G HA2 -0.238 3.723 3.960 0.002 0.000 0.261 130 G HA3 -0.238 3.723 3.960 0.002 0.000 0.261 130 G C 0.095 174.839 174.900 -0.261 0.000 1.000 130 G CA 0.242 45.227 45.100 -0.192 0.000 0.718 130 G HN 0.677 nan 8.290 nan 0.000 0.519 131 H N 1.147 120.220 119.070 0.004 0.000 2.846 131 H HA 0.247 4.805 4.556 0.003 0.000 0.278 131 H C -2.037 173.294 175.328 0.006 0.000 1.117 131 H CA -1.714 54.337 56.048 0.004 0.000 1.406 131 H CB 0.784 30.548 29.762 0.003 0.000 1.445 131 H HN 0.192 nan 8.280 nan 0.000 0.469 132 P HA -0.116 nan 4.420 nan 0.000 0.257 132 P C 0.335 177.681 177.300 0.077 0.000 1.153 132 P CA 0.719 63.862 63.100 0.070 0.000 0.762 132 P CB 0.464 32.202 31.700 0.063 0.000 0.743 133 I N 5.108 125.712 120.570 0.057 0.000 2.365 133 I HA 0.200 4.371 4.170 0.002 0.000 0.291 133 I C 0.556 176.693 176.117 0.034 0.000 1.004 133 I CA -0.402 60.926 61.300 0.046 0.000 1.311 133 I CB 0.644 38.669 38.000 0.042 0.000 1.401 133 I HN 0.128 nan 8.210 nan 0.000 0.491 134 I N 6.436 127.020 120.570 0.023 0.000 2.410 134 I HA 0.286 4.457 4.170 0.002 0.000 0.286 134 I C 0.313 176.433 176.117 0.005 0.000 1.009 134 I CA -0.293 61.014 61.300 0.012 0.000 1.111 134 I CB 1.210 39.209 38.000 -0.002 0.000 1.262 134 I HN 0.708 nan 8.210 nan 0.000 0.443 135 Q N 1.307 121.112 119.800 0.009 0.000 2.391 135 Q HA 0.007 4.348 4.340 0.002 0.000 0.211 135 Q C 0.209 176.208 176.000 -0.001 0.000 0.908 135 Q CA 0.065 55.871 55.803 0.006 0.000 0.920 135 Q CB 0.401 29.147 28.738 0.013 0.000 1.056 135 Q HN 0.632 nan 8.270 nan 0.000 0.523 136 D N 1.514 121.911 120.400 -0.005 0.000 2.752 136 D HA -0.162 4.479 4.640 0.002 0.000 0.225 136 D C 0.888 177.172 176.300 -0.027 0.000 1.104 136 D CA 0.597 54.587 54.000 -0.017 0.000 0.832 136 D CB 0.740 41.521 40.800 -0.032 0.000 1.161 136 D HN 0.040 nan 8.370 nan 0.000 0.505 137 K N 3.692 124.077 120.400 -0.024 0.000 2.025 137 K HA -0.205 4.116 4.320 0.002 0.000 0.207 137 K C 1.398 177.973 176.600 -0.041 0.000 1.049 137 K CA 1.352 57.624 56.287 -0.026 0.000 0.933 137 K CB -0.062 32.427 32.500 -0.017 0.000 0.714 137 K HN 0.453 nan 8.250 nan 0.000 0.438 138 E N -0.708 119.459 120.200 -0.054 0.000 2.160 138 E HA -0.122 4.230 4.350 0.002 0.000 0.195 138 E C 0.949 177.486 176.600 -0.104 0.000 0.991 138 E CA 1.375 57.727 56.400 -0.079 0.000 0.810 138 E CB -0.150 29.492 29.700 -0.098 0.000 0.742 138 E HN 0.701 nan 8.360 nan 0.000 0.466 139 G N 0.342 109.077 108.800 -0.108 0.000 2.155 139 G HA2 -0.155 3.806 3.960 0.002 0.000 0.135 139 G HA3 -0.155 3.806 3.960 0.002 0.000 0.135 139 G C -0.731 174.082 174.900 -0.145 0.000 1.023 139 G CA -0.342 44.695 45.100 -0.104 0.000 0.688 139 G HN 0.130 nan 8.290 nan 0.000 0.499 140 N N 0.761 119.342 118.700 -0.198 0.000 2.483 140 N HA 0.527 5.268 4.740 0.002 0.000 0.267 140 N C 0.382 175.860 175.510 -0.053 0.000 0.998 140 N CA 0.074 52.957 53.050 -0.279 0.000 0.918 140 N CB 1.817 39.750 38.487 -0.925 0.000 1.215 140 N HN 0.444 nan 8.380 nan 0.000 0.500 141 G N 1.136 109.958 108.800 0.037 0.000 2.354 141 G HA2 0.378 4.339 3.960 0.002 0.000 0.266 141 G HA3 0.378 4.339 3.960 0.002 0.000 0.266 141 G C 0.747 175.728 174.900 0.134 0.000 1.242 141 G CA 0.044 45.189 45.100 0.074 0.000 0.923 141 G HN 0.448 nan 8.290 nan 0.000 0.476 142 V N 1.610 121.590 119.914 0.109 0.000 0.725 142 V HA -0.222 3.900 4.120 0.002 0.000 0.097 142 V C -0.260 175.932 176.094 0.163 0.000 0.766 142 V CA 1.691 64.055 62.300 0.107 0.000 3.094 142 V CB -0.474 31.391 31.823 0.070 0.000 0.229 142 V HN 1.796 nan 8.190 nan 0.000 0.065 143 L N 0.922 122.197 121.223 0.086 0.000 2.666 143 L HA 0.463 4.804 4.340 0.002 0.000 0.258 143 L C 0.209 177.057 176.870 -0.037 0.000 0.991 143 L CA 0.005 54.848 54.840 0.006 0.000 0.916 143 L CB 0.743 42.797 42.059 -0.010 0.000 1.199 143 L HN 0.546 nan 8.230 nan 0.000 0.439 144 I N 1.155 121.695 120.570 -0.050 0.000 2.045 144 I HA -0.154 4.018 4.170 0.002 0.000 0.233 144 I C 1.171 177.244 176.117 -0.073 0.000 1.048 144 I CA 1.672 62.950 61.300 -0.037 0.000 1.313 144 I CB -0.304 37.678 38.000 -0.031 0.000 1.043 144 I HN 0.772 nan 8.210 nan 0.000 0.393 145 C N -0.232 118.994 119.300 -0.122 0.000 3.336 145 C HA 0.547 5.008 4.460 0.002 0.000 0.339 145 C C -1.100 173.793 174.990 -0.162 0.000 1.468 145 C CA -0.802 58.136 59.018 -0.134 0.000 1.287 145 C CB 1.961 29.636 27.740 -0.110 0.000 1.682 145 C HN 0.417 nan 8.230 nan 0.000 0.451 146 K N 1.240 121.553 120.400 -0.145 0.000 2.443 146 K HA 0.833 5.154 4.320 0.002 0.000 0.251 146 K C -1.711 174.820 176.600 -0.114 0.000 0.972 146 K CA -0.547 55.657 56.287 -0.138 0.000 0.833 146 K CB 2.018 34.442 32.500 -0.127 0.000 1.317 146 K HN 0.646 nan 8.250 nan 0.000 0.441 147 L N 1.325 122.482 121.223 -0.109 0.000 2.464 147 L HA 0.508 4.850 4.340 0.002 0.000 0.266 147 L C -0.339 176.463 176.870 -0.112 0.000 0.965 147 L CA -0.844 53.932 54.840 -0.107 0.000 0.833 147 L CB 2.229 44.222 42.059 -0.110 0.000 1.296 147 L HN 0.480 nan 8.230 nan 0.000 0.405 148 R N 1.590 122.024 120.500 -0.110 0.000 2.549 148 R HA 0.226 4.567 4.340 0.002 0.000 0.267 148 R C 1.219 177.428 176.300 -0.152 0.000 1.045 148 R CA -0.494 55.541 56.100 -0.109 0.000 1.115 148 R CB 1.120 31.369 30.300 -0.084 0.000 1.121 148 R HN 0.636 nan 8.270 nan 0.000 0.543 149 K N 0.615 120.930 120.400 -0.142 0.000 2.195 149 K HA -0.244 4.077 4.320 0.002 0.000 0.216 149 K C 0.724 177.150 176.600 -0.290 0.000 1.039 149 K CA 2.356 58.535 56.287 -0.180 0.000 0.940 149 K CB -0.365 32.067 32.500 -0.113 0.000 0.778 149 K HN 0.765 nan 8.250 nan 0.000 0.475 150 G N 0.644 109.305 108.800 -0.231 0.000 4.432 150 G HA2 0.170 4.131 3.960 0.002 0.000 0.294 150 G HA3 0.170 4.131 3.960 0.002 0.000 0.294 150 G C -0.983 173.846 174.900 -0.118 0.000 1.141 150 G CA -0.455 44.508 45.100 -0.228 0.000 0.895 150 G HN 0.289 nan 8.290 nan 0.000 0.548 151 Q N 0.860 120.552 119.800 -0.180 0.000 2.339 151 Q HA 0.357 4.699 4.340 0.002 0.000 0.268 151 Q C -0.526 175.527 176.000 0.088 0.000 1.027 151 Q CA -0.512 55.281 55.803 -0.017 0.000 0.759 151 Q CB 2.121 30.830 28.738 -0.049 0.000 1.244 151 Q HN 0.333 nan 8.270 nan 0.000 0.464 152 E N 1.317 121.673 120.200 0.260 0.000 2.435 152 E HA 0.371 4.723 4.350 0.002 0.000 0.254 152 E C -0.924 175.749 176.600 0.121 0.000 1.289 152 E CA -0.317 56.251 56.400 0.281 0.000 0.983 152 E CB 0.637 30.456 29.700 0.198 0.000 1.010 152 E HN 0.276 nan 8.360 nan 0.000 0.509 153 L N 1.580 122.861 121.223 0.096 0.000 2.737 153 L HA 0.272 4.614 4.340 0.002 0.000 0.261 153 L C -1.770 175.125 176.870 0.041 0.000 0.949 153 L CA -0.256 54.614 54.840 0.050 0.000 0.952 153 L CB 1.431 43.508 42.059 0.030 0.000 1.337 153 L HN 0.250 nan 8.230 nan 0.000 0.430 154 K N 4.978 125.397 120.400 0.031 0.000 2.464 154 K HA 0.799 5.120 4.320 0.002 0.000 0.252 154 K C -1.607 175.004 176.600 0.019 0.000 1.000 154 K CA -0.115 56.185 56.287 0.022 0.000 0.951 154 K CB 0.594 33.102 32.500 0.013 0.000 1.183 154 K HN 0.662 nan 8.250 nan 0.000 0.445 155 L N 1.464 122.698 121.223 0.018 0.000 2.271 155 L HA 0.678 5.020 4.340 0.002 0.000 0.265 155 L C -0.419 176.459 176.870 0.013 0.000 1.013 155 L CA -1.052 53.798 54.840 0.017 0.000 0.820 155 L CB 2.573 44.642 42.059 0.017 0.000 1.352 155 L HN 0.434 nan 8.230 nan 0.000 0.443 156 T N -0.195 114.367 114.554 0.013 0.000 3.262 156 T HA 0.211 4.563 4.350 0.002 0.000 0.336 156 T C -0.854 173.846 174.700 -0.000 0.000 0.911 156 T CA -0.432 61.672 62.100 0.007 0.000 1.154 156 T CB 0.401 69.279 68.868 0.017 0.000 1.007 156 T HN 0.414 nan 8.240 nan 0.000 0.488 157 C N 2.914 122.205 119.300 -0.015 0.000 2.499 157 C HA 0.515 4.976 4.460 0.002 0.000 0.386 157 C C 0.911 175.868 174.990 -0.055 0.000 1.293 157 C CA -0.726 58.277 59.018 -0.026 0.000 1.884 157 C CB -0.484 27.240 27.740 -0.028 0.000 2.509 157 C HN 0.661 nan 8.230 nan 0.000 0.566 158 V N 4.102 123.986 119.914 -0.050 0.000 2.275 158 V HA 0.452 4.573 4.120 0.002 0.000 0.272 158 V C 0.651 176.728 176.094 -0.029 0.000 1.028 158 V CA -0.237 62.004 62.300 -0.099 0.000 0.810 158 V CB 0.435 32.193 31.823 -0.109 0.000 1.043 158 V HN 1.024 nan 8.190 nan 0.000 0.453 159 A N 5.522 128.322 122.820 -0.033 0.000 2.409 159 A HA 0.659 4.980 4.320 0.002 0.000 0.262 159 A C 0.174 177.799 177.584 0.068 0.000 1.113 159 A CA -0.145 51.905 52.037 0.021 0.000 0.790 159 A CB 0.367 19.365 19.000 -0.004 0.000 1.046 159 A HN 0.776 nan 8.150 nan 0.000 0.496 160 K N 1.593 122.099 120.400 0.177 0.000 2.435 160 K HA 0.355 4.676 4.320 0.002 0.000 0.251 160 K C -0.605 176.123 176.600 0.213 0.000 0.954 160 K CA -0.908 55.488 56.287 0.181 0.000 0.820 160 K CB 2.506 35.131 32.500 0.209 0.000 1.292 160 K HN 0.716 nan 8.250 nan 0.000 0.436 161 K N 0.606 121.025 120.400 0.032 0.000 2.382 161 K HA 0.310 4.631 4.320 0.002 0.000 0.275 161 K C -0.202 176.170 176.600 -0.380 0.000 1.009 161 K CA 0.249 56.459 56.287 -0.129 0.000 0.970 161 K CB 0.622 32.945 32.500 -0.295 0.000 0.934 161 K HN 0.821 nan 8.250 nan 0.000 0.479 162 G N 2.199 110.542 108.800 -0.761 0.000 2.451 162 G HA2 0.450 4.411 3.960 0.002 0.000 0.292 162 G HA3 0.450 4.411 3.960 0.002 0.000 0.292 162 G C -1.753 172.606 174.900 -0.902 0.000 1.427 162 G CA -0.942 43.243 45.100 -1.526 0.000 0.792 162 G HN 0.558 nan 8.290 nan 0.000 0.498 163 I N -1.687 118.580 120.570 -0.506 0.000 2.730 163 I HA 0.752 4.923 4.170 0.002 0.000 0.298 163 I C 1.379 177.645 176.117 0.249 0.000 1.089 163 I CA -0.530 60.777 61.300 0.012 0.000 1.041 163 I CB 1.585 39.587 38.000 0.002 0.000 1.235 163 I HN 0.875 nan 8.210 nan 0.000 0.423 164 A N 3.301 126.283 122.820 0.270 0.000 1.954 164 A HA -0.282 4.039 4.320 0.002 0.000 0.222 164 A C 2.057 179.751 177.584 0.183 0.000 1.199 164 A CA 2.328 54.508 52.037 0.238 0.000 0.657 164 A CB -0.826 18.266 19.000 0.154 0.000 0.823 164 A HN 0.861 nan 8.150 nan 0.000 0.463 165 K N -1.161 119.313 120.400 0.123 0.000 2.360 165 K HA -0.138 4.184 4.320 0.002 0.000 0.201 165 K C 1.892 178.556 176.600 0.106 0.000 1.046 165 K CA 1.403 57.739 56.287 0.082 0.000 0.940 165 K CB -0.044 32.480 32.500 0.039 0.000 0.748 165 K HN 0.699 nan 8.250 nan 0.000 0.465 166 E N -1.154 119.161 120.200 0.192 0.000 2.340 166 E HA 0.002 4.354 4.350 0.002 0.000 0.198 166 E C -0.570 176.274 176.600 0.407 0.000 0.961 166 E CA 0.238 56.794 56.400 0.260 0.000 0.905 166 E CB 0.556 30.396 29.700 0.235 0.000 0.884 166 E HN 0.224 nan 8.360 nan 0.000 0.491 167 H N -2.374 116.894 119.070 0.329 0.000 3.057 167 H HA 0.216 4.773 4.556 0.002 0.000 0.295 167 H C -0.484 174.915 175.328 0.118 0.000 1.131 167 H CA 0.229 56.381 56.048 0.173 0.000 1.560 167 H CB 1.010 30.801 29.762 0.049 0.000 2.108 167 H HN -0.010 nan 8.280 nan 0.000 0.487 168 A N 4.437 127.381 122.820 0.207 0.000 2.259 168 A HA -0.119 4.203 4.320 0.002 0.000 0.212 168 A C 1.976 179.665 177.584 0.176 0.000 1.178 168 A CA 1.164 53.303 52.037 0.171 0.000 0.734 168 A CB -0.514 18.519 19.000 0.054 0.000 0.774 168 A HN 0.734 nan 8.150 nan 0.000 0.481 169 K N -1.557 118.967 120.400 0.206 0.000 2.103 169 K HA -0.123 4.198 4.320 0.002 0.000 0.204 169 K C 1.476 177.993 176.600 -0.139 0.000 1.052 169 K CA 0.925 57.102 56.287 -0.183 0.000 0.945 169 K CB -0.278 31.815 32.500 -0.678 0.000 0.722 169 K HN 0.552 nan 8.250 nan 0.000 0.443 170 W N 2.746 124.074 121.300 0.047 0.000 2.678 170 W HA 0.169 4.829 4.660 -0.000 0.000 0.256 170 W C 0.840 177.384 176.519 0.041 0.000 1.280 170 W CA 0.539 57.904 57.345 0.034 0.000 1.345 170 W CB -0.774 28.715 29.460 0.049 0.000 1.118 170 W HN 0.157 nan 8.180 nan 0.000 0.629 171 G N 2.070 111.009 108.800 0.232 0.000 2.391 171 G HA2 0.070 4.032 3.960 0.002 0.000 0.234 171 G HA3 0.070 4.032 3.960 0.002 0.000 0.234 171 G C -1.687 173.282 174.900 0.115 0.000 1.284 171 G CA -0.388 44.802 45.100 0.149 0.000 0.873 171 G HN -0.035 nan 8.290 nan 0.000 0.549 172 P HA 0.268 nan 4.420 nan 0.000 0.282 172 P C 0.879 178.219 177.300 0.066 0.000 1.327 172 P CA 0.539 63.686 63.100 0.078 0.000 0.949 172 P CB 1.360 33.106 31.700 0.076 0.000 1.445 173 A N -0.131 122.730 122.820 0.068 0.000 1.984 173 A HA 0.676 4.997 4.320 0.002 0.000 0.203 173 A C 1.366 178.988 177.584 0.063 0.000 1.292 173 A CA 1.302 53.379 52.037 0.068 0.000 0.782 173 A CB -0.662 18.381 19.000 0.073 0.000 0.924 173 A HN 0.223 nan 8.150 nan 0.000 0.475 174 A N -0.860 121.995 122.820 0.058 0.000 5.255 174 A HA 0.132 4.453 4.320 0.002 0.000 0.295 174 A C 0.905 178.522 177.584 0.055 0.000 2.040 174 A CA 1.262 53.330 52.037 0.052 0.000 0.716 174 A CB -1.882 17.148 19.000 0.049 0.000 1.229 174 A HN 2.273 nan 8.150 nan 0.000 0.358 175 A N -0.362 122.492 122.820 0.056 0.000 2.288 175 A HA 0.692 5.013 4.320 0.002 0.000 0.320 175 A C -0.280 177.348 177.584 0.074 0.000 1.217 175 A CA 0.044 52.116 52.037 0.059 0.000 0.840 175 A CB 0.334 19.364 19.000 0.050 0.000 1.179 175 A HN 1.087 nan 8.150 nan 0.000 0.504 176 I N 2.900 123.522 120.570 0.087 0.000 2.354 176 I HA 0.185 4.356 4.170 0.002 0.000 0.286 176 I C 0.037 176.239 176.117 0.142 0.000 1.007 176 I CA -0.174 61.196 61.300 0.116 0.000 1.167 176 I CB 1.396 39.480 38.000 0.140 0.000 1.320 176 I HN 0.745 nan 8.210 nan 0.000 0.458 177 E N 6.333 126.605 120.200 0.120 0.000 2.373 177 E HA 0.359 4.710 4.350 0.002 0.000 0.263 177 E C -1.115 175.603 176.600 0.197 0.000 1.073 177 E CA -0.148 56.332 56.400 0.133 0.000 0.894 177 E CB 1.723 31.467 29.700 0.075 0.000 1.008 177 E HN 0.391 nan 8.360 nan 0.000 0.420 178 F N 1.520 121.499 119.950 0.048 0.000 3.102 178 F HA 0.162 4.691 4.527 0.002 0.000 0.359 178 F C -1.214 174.655 175.800 0.115 0.000 1.243 178 F CA -0.269 57.788 58.000 0.094 0.000 1.215 178 F CB 1.131 40.190 39.000 0.097 0.000 1.549 178 F HN 0.401 nan 8.300 nan 0.000 0.657 179 E N 5.049 125.396 120.200 0.245 0.000 2.343 179 E HA 0.381 4.732 4.350 0.002 0.000 0.278 179 E C -1.991 174.740 176.600 0.219 0.000 0.910 179 E CA -0.838 55.690 56.400 0.214 0.000 0.757 179 E CB 2.401 32.138 29.700 0.062 0.000 1.218 179 E HN 0.532 nan 8.360 nan 0.000 0.435 180 Y N 1.315 121.676 120.300 0.101 0.000 2.373 180 Y HA 0.522 5.074 4.550 0.002 0.000 0.336 180 Y C -0.788 175.086 175.900 -0.044 0.000 0.979 180 Y CA -1.244 56.824 58.100 -0.053 0.000 1.080 180 Y CB 1.335 39.619 38.460 -0.292 0.000 1.190 180 Y HN 0.563 nan 8.280 nan 0.000 0.446 181 D N 4.413 124.869 120.400 0.093 0.000 3.241 181 D HA -0.138 4.504 4.640 0.002 0.000 0.248 181 D C -1.938 174.340 176.300 -0.037 0.000 1.093 181 D CA 0.642 54.696 54.000 0.090 0.000 0.940 181 D CB 0.150 41.081 40.800 0.220 0.000 0.980 181 D HN 0.490 nan 8.370 nan 0.000 0.421 182 P HA -0.162 nan 4.420 nan 0.000 0.213 182 P C 0.754 177.851 177.300 -0.340 0.000 1.170 182 P CA 1.343 64.241 63.100 -0.337 0.000 0.902 182 P CB -0.175 31.184 31.700 -0.567 0.000 0.789 183 W N 0.201 121.428 121.300 -0.122 0.000 2.126 183 W HA 0.266 4.927 4.660 0.002 0.000 0.346 183 W C 0.942 177.379 176.519 -0.137 0.000 1.279 183 W CA -0.615 56.642 57.345 -0.146 0.000 1.259 183 W CB -1.016 28.375 29.460 -0.113 0.000 1.133 183 W HN -0.113 nan 8.180 nan 0.000 0.592 184 N N 1.751 120.453 118.700 0.003 0.000 2.968 184 N HA 0.071 4.812 4.740 0.002 0.000 0.271 184 N C 0.556 176.110 175.510 0.073 0.000 1.174 184 N CA 0.038 53.081 53.050 -0.012 0.000 1.096 184 N CB 0.040 38.426 38.487 -0.167 0.000 1.403 184 N HN 0.413 nan 8.380 nan 0.000 0.522 185 K N 0.628 121.119 120.400 0.152 0.000 2.243 185 K HA 0.049 4.370 4.320 0.002 0.000 0.201 185 K C 0.797 177.546 176.600 0.249 0.000 1.051 185 K CA 0.756 57.142 56.287 0.163 0.000 0.970 185 K CB 0.416 32.993 32.500 0.129 0.000 0.755 185 K HN 0.224 nan 8.250 nan 0.000 0.465 186 L N 1.077 122.464 121.223 0.274 0.000 2.567 186 L HA 0.076 4.418 4.340 0.002 0.000 0.225 186 L C -0.029 176.949 176.870 0.179 0.000 1.119 186 L CA 0.685 55.720 54.840 0.324 0.000 0.871 186 L CB -0.262 42.123 42.059 0.543 0.000 1.036 186 L HN 0.038 nan 8.230 nan 0.000 0.459 187 K N -0.094 120.385 120.400 0.131 0.000 3.156 187 K HA -0.278 4.044 4.320 0.002 0.000 0.266 187 K C 0.504 177.107 176.600 0.005 0.000 0.966 187 K CA 0.360 56.646 56.287 -0.000 0.000 0.719 187 K CB -1.707 30.678 32.500 -0.191 0.000 1.333 187 K HN 0.460 nan 8.250 nan 0.000 0.468 188 H N -0.438 118.701 119.070 0.116 0.000 2.548 188 H HA 0.034 4.591 4.556 0.002 0.000 0.268 188 H C 0.594 175.979 175.328 0.095 0.000 0.975 188 H CA 0.919 57.052 56.048 0.141 0.000 1.195 188 H CB 0.765 30.668 29.762 0.236 0.000 1.397 188 H HN 0.269 nan 8.280 nan 0.000 0.572 189 T N -0.098 114.569 114.554 0.187 0.000 2.916 189 T HA 0.159 4.510 4.350 0.002 0.000 0.292 189 T C -0.695 174.090 174.700 0.141 0.000 1.055 189 T CA -0.835 61.346 62.100 0.135 0.000 1.009 189 T CB 2.855 71.790 68.868 0.113 0.000 1.118 189 T HN 0.010 nan 8.240 nan 0.000 0.497 190 D N 1.168 121.634 120.400 0.111 0.000 2.454 190 D HA 0.251 4.893 4.640 0.002 0.000 0.247 190 D C -0.987 175.419 176.300 0.177 0.000 1.129 190 D CA -0.464 53.617 54.000 0.134 0.000 0.877 190 D CB 0.443 41.295 40.800 0.086 0.000 1.082 190 D HN 0.322 nan 8.370 nan 0.000 0.537 191 Y N 1.941 122.186 120.300 -0.092 0.000 2.544 191 Y HA 0.072 4.623 4.550 0.002 0.000 0.330 191 Y C 0.656 176.704 175.900 0.246 0.000 1.136 191 Y CA -0.276 57.745 58.100 -0.130 0.000 1.417 191 Y CB 0.339 38.565 38.460 -0.390 0.000 1.229 191 Y HN 0.367 nan 8.280 nan 0.000 0.532 192 W N 6.604 128.113 121.300 0.348 0.000 2.161 192 W HA 0.454 5.116 4.660 0.003 0.000 0.344 192 W C -0.970 175.991 176.519 0.737 0.000 1.262 192 W CA -0.340 57.301 57.345 0.492 0.000 1.270 192 W CB 0.472 30.140 29.460 0.346 0.000 1.126 192 W HN 0.529 nan 8.180 nan 0.000 0.598 193 Y N 0.302 120.565 120.300 -0.062 0.000 2.814 193 Y HA 0.327 4.879 4.550 0.002 0.000 0.348 193 Y C -0.257 175.402 175.900 -0.402 0.000 1.245 193 Y CA -1.062 57.040 58.100 0.002 0.000 1.086 193 Y CB 0.931 39.462 38.460 0.120 0.000 1.373 193 Y HN 0.451 nan 8.280 nan 0.000 0.451 194 E N -0.319 119.781 120.200 -0.167 0.000 2.467 194 E HA 0.177 4.529 4.350 0.002 0.000 0.213 194 E C 0.161 176.722 176.600 -0.064 0.000 0.823 194 E CA 0.406 56.647 56.400 -0.266 0.000 1.233 194 E CB 1.073 30.716 29.700 -0.095 0.000 1.233 194 E HN 0.695 nan 8.360 nan 0.000 0.585 195 Q N -0.456 119.449 119.800 0.175 0.000 1.668 195 Q HA 0.145 4.486 4.340 0.002 0.000 0.149 195 Q C -0.910 175.251 176.000 0.269 0.000 0.412 195 Q CA -0.371 55.551 55.803 0.199 0.000 0.676 195 Q CB 0.813 29.614 28.738 0.104 0.000 0.893 195 Q HN -0.118 nan 8.270 nan 0.000 0.213 196 D N 0.546 121.048 120.400 0.170 0.000 2.295 196 D HA 0.116 4.757 4.640 0.002 0.000 0.248 196 D C 0.238 176.621 176.300 0.139 0.000 1.154 196 D CA 0.217 54.282 54.000 0.108 0.000 0.857 196 D CB 1.758 42.607 40.800 0.081 0.000 1.117 196 D HN 0.221 nan 8.370 nan 0.000 0.468 197 S N 2.475 118.186 115.700 0.018 0.000 2.383 197 S HA -0.192 4.280 4.470 0.002 0.000 0.229 197 S C 1.763 176.475 174.600 0.185 0.000 1.030 197 S CA 1.592 59.836 58.200 0.074 0.000 1.002 197 S CB 0.213 63.309 63.200 -0.174 0.000 0.829 197 S HN 0.599 nan 8.310 nan 0.000 0.467 198 A N 1.120 123.997 122.820 0.095 0.000 1.874 198 A HA 0.088 4.409 4.320 0.002 0.000 0.214 198 A C 2.076 179.741 177.584 0.135 0.000 1.189 198 A CA 0.912 53.014 52.037 0.109 0.000 0.615 198 A CB -0.407 18.634 19.000 0.068 0.000 0.830 198 A HN 0.441 nan 8.150 nan 0.000 0.443 199 K N -0.556 119.913 120.400 0.114 0.000 2.360 199 K HA -0.136 4.185 4.320 0.002 0.000 0.201 199 K C 1.676 178.345 176.600 0.115 0.000 1.046 199 K CA 1.462 57.808 56.287 0.099 0.000 0.945 199 K CB 0.027 32.574 32.500 0.078 0.000 0.750 199 K HN 0.674 nan 8.250 nan 0.000 0.464 200 E N -1.262 119.044 120.200 0.177 0.000 2.290 200 E HA -0.002 4.349 4.350 0.002 0.000 0.197 200 E C -0.203 176.458 176.600 0.102 0.000 0.948 200 E CA -0.041 56.453 56.400 0.157 0.000 0.895 200 E CB 0.347 30.194 29.700 0.245 0.000 0.865 200 E HN 0.090 nan 8.360 nan 0.000 0.486 201 W N 1.465 122.847 121.300 0.137 0.000 2.415 201 W HA 0.365 5.026 4.660 0.002 0.000 0.355 201 W C -2.065 174.497 176.519 0.071 0.000 1.161 201 W CA -1.689 55.737 57.345 0.135 0.000 1.315 201 W CB 0.464 30.077 29.460 0.255 0.000 1.261 201 W HN -0.064 nan 8.180 nan 0.000 0.636 202 P HA 0.210 nan 4.420 nan 0.000 0.299 202 P C -1.505 175.840 177.300 0.075 0.000 1.323 202 P CA -0.798 62.382 63.100 0.134 0.000 0.896 202 P CB 1.376 33.120 31.700 0.075 0.000 1.081 203 Q N 1.191 120.974 119.800 -0.028 0.000 2.286 203 Q HA 0.205 4.546 4.340 0.002 0.000 0.265 203 Q C 0.335 176.225 176.000 -0.185 0.000 1.080 203 Q CA -0.091 55.607 55.803 -0.176 0.000 0.906 203 Q CB 0.173 28.794 28.738 -0.195 0.000 1.227 203 Q HN 0.530 nan 8.270 nan 0.000 0.409 204 S N 2.638 118.198 115.700 -0.233 0.000 2.549 204 S HA -0.016 4.455 4.470 0.002 0.000 0.286 204 S C 0.995 175.449 174.600 -0.242 0.000 1.314 204 S CA -0.343 57.738 58.200 -0.198 0.000 1.062 204 S CB 1.206 64.281 63.200 -0.209 0.000 0.865 204 S HN 0.852 nan 8.310 nan 0.000 0.498 205 K N 2.973 123.275 120.400 -0.163 0.000 2.189 205 K HA -0.243 4.078 4.320 0.002 0.000 0.207 205 K C 0.628 177.080 176.600 -0.246 0.000 1.046 205 K CA 1.930 58.120 56.287 -0.162 0.000 0.928 205 K CB -0.416 32.038 32.500 -0.077 0.000 0.720 205 K HN 0.684 nan 8.250 nan 0.000 0.458 206 N N 0.338 118.873 118.700 -0.276 0.000 2.523 206 N HA -0.039 4.702 4.740 0.002 0.000 0.208 206 N C -0.249 174.961 175.510 -0.500 0.000 1.313 206 N CA 0.345 53.150 53.050 -0.409 0.000 0.853 206 N CB -0.331 37.792 38.487 -0.608 0.000 1.090 206 N HN 0.228 nan 8.380 nan 0.000 0.463 207 C N -0.681 118.344 119.300 -0.459 0.000 2.884 207 C HA 0.240 4.701 4.460 0.002 0.000 0.287 207 C C 1.806 176.711 174.990 -0.142 0.000 1.310 207 C CA -0.366 58.362 59.018 -0.483 0.000 1.725 207 C CB -0.514 26.678 27.740 -0.912 0.000 2.060 207 C HN 0.437 nan 8.230 nan 0.000 0.618 208 E N -0.683 119.362 120.200 -0.258 0.000 2.244 208 E HA 0.045 4.396 4.350 0.002 0.000 0.196 208 E C 0.913 177.475 176.600 -0.063 0.000 0.939 208 E CA 0.667 56.955 56.400 -0.186 0.000 0.884 208 E CB 0.058 29.541 29.700 -0.361 0.000 0.850 208 E HN 0.742 nan 8.360 nan 0.000 0.481 209 Y N 0.989 121.359 120.300 0.118 0.000 2.616 209 Y HA 0.072 4.623 4.550 0.002 0.000 0.296 209 Y C 1.121 177.145 175.900 0.206 0.000 1.154 209 Y CA -0.057 58.151 58.100 0.180 0.000 1.325 209 Y CB 0.254 38.892 38.460 0.297 0.000 1.007 209 Y HN -0.088 nan 8.280 nan 0.000 0.542 210 E N -0.053 120.327 120.200 0.300 0.000 2.303 210 E HA 0.179 4.530 4.350 0.002 0.000 0.254 210 E C -1.018 175.746 176.600 0.274 0.000 0.979 210 E CA -0.738 55.846 56.400 0.307 0.000 0.843 210 E CB 1.208 31.129 29.700 0.369 0.000 1.245 210 E HN 0.040 nan 8.360 nan 0.000 0.413 211 D N 1.321 121.804 120.400 0.138 0.000 2.278 211 D HA 0.323 4.964 4.640 0.002 0.000 0.245 211 D C -2.382 173.630 176.300 -0.479 0.000 1.052 211 D CA -1.599 52.358 54.000 -0.071 0.000 0.834 211 D CB 1.800 42.554 40.800 -0.076 0.000 1.194 211 D HN -0.009 nan 8.370 nan 0.000 0.481 212 P HA -0.014 nan 4.420 nan 0.000 0.267 212 P C -1.657 175.241 177.300 -0.671 0.000 1.195 212 P CA -0.649 61.754 63.100 -1.163 0.000 0.773 212 P CB 0.274 31.545 31.700 -0.716 0.000 0.837 213 P HA -0.068 nan 4.420 nan 0.000 0.221 213 P C -0.686 176.491 177.300 -0.205 0.000 1.155 213 P CA 0.889 63.800 63.100 -0.316 0.000 0.812 213 P CB -0.082 31.476 31.700 -0.236 0.000 0.801 214 N N 0.588 119.169 118.700 -0.198 0.000 2.407 214 N HA -0.108 4.633 4.740 0.002 0.000 0.284 214 N C 0.765 176.221 175.510 -0.089 0.000 1.508 214 N CA 0.956 53.929 53.050 -0.128 0.000 0.779 214 N CB -1.065 37.356 38.487 -0.110 0.000 0.916 214 N HN 0.301 nan 8.380 nan 0.000 0.474 215 E N 0.082 120.237 120.200 -0.076 0.000 2.217 215 E HA -0.327 4.024 4.350 0.002 0.000 0.219 215 E C 1.902 178.479 176.600 -0.037 0.000 1.070 215 E CA 2.187 58.556 56.400 -0.052 0.000 0.889 215 E CB -0.716 28.958 29.700 -0.042 0.000 0.768 215 E HN 0.706 nan 8.360 nan 0.000 0.465 216 G N 1.238 110.016 108.800 -0.037 0.000 2.418 216 G HA2 -0.219 3.743 3.960 0.002 0.000 0.217 216 G HA3 -0.219 3.743 3.960 0.002 0.000 0.217 216 G C 0.177 175.065 174.900 -0.020 0.000 1.158 216 G CA 0.762 45.846 45.100 -0.026 0.000 0.771 216 G HN 0.240 nan 8.290 nan 0.000 0.545 217 D N 1.765 122.147 120.400 -0.029 0.000 2.506 217 D HA 0.324 4.965 4.640 0.002 0.000 0.234 217 D C -1.801 174.501 176.300 0.003 0.000 1.143 217 D CA -0.527 53.458 54.000 -0.025 0.000 0.871 217 D CB 0.698 41.470 40.800 -0.046 0.000 1.190 217 D HN 0.161 nan 8.370 nan 0.000 0.459 218 P HA 0.228 nan 4.420 nan 0.000 0.280 218 P C -0.460 176.901 177.300 0.102 0.000 1.272 218 P CA -0.845 62.298 63.100 0.072 0.000 0.819 218 P CB 0.371 32.114 31.700 0.072 0.000 1.122 219 F N 1.484 121.452 119.950 0.029 0.000 2.557 219 F HA 0.064 4.592 4.527 0.002 0.000 0.384 219 F C 0.447 176.278 175.800 0.052 0.000 1.057 219 F CA -0.458 57.565 58.000 0.038 0.000 1.169 219 F CB -0.459 38.575 39.000 0.056 0.000 1.070 219 F HN 0.151 nan 8.300 nan 0.000 0.554 220 D N 6.305 126.348 120.400 -0.595 0.000 2.358 220 D HA -0.042 4.599 4.640 0.002 0.000 0.258 220 D C 0.226 175.794 176.300 -1.221 0.000 1.223 220 D CA 0.147 53.683 54.000 -0.772 0.000 0.886 220 D CB 0.372 40.929 40.800 -0.405 0.000 1.120 220 D HN 0.643 nan 8.370 nan 0.000 0.482 221 Y N 2.960 122.724 120.300 -0.893 0.000 2.351 221 Y HA 0.296 4.848 4.550 0.002 0.000 0.291 221 Y C 2.063 177.805 175.900 -0.265 0.000 1.153 221 Y CA 0.041 57.707 58.100 -0.723 0.000 1.193 221 Y CB -0.422 37.784 38.460 -0.422 0.000 1.187 221 Y HN 0.145 nan 8.280 nan 0.000 0.524 222 K N 1.533 121.853 120.400 -0.133 0.000 2.574 222 K HA 0.189 4.510 4.320 0.002 0.000 0.193 222 K C 0.637 177.208 176.600 -0.049 0.000 1.035 222 K CA 0.354 56.650 56.287 0.015 0.000 0.982 222 K CB -0.333 32.181 32.500 0.025 0.000 0.795 222 K HN 0.419 nan 8.250 nan 0.000 0.491 223 A N 1.255 124.002 122.820 -0.121 0.000 2.466 223 A HA 0.044 4.365 4.320 0.002 0.000 0.238 223 A C 0.018 177.621 177.584 0.032 0.000 1.074 223 A CA 0.303 52.306 52.037 -0.056 0.000 0.774 223 A CB 0.379 19.330 19.000 -0.082 0.000 1.015 223 A HN 0.276 nan 8.150 nan 0.000 0.498 224 Q N -0.649 119.181 119.800 0.050 0.000 3.022 224 Q HA 0.638 4.979 4.340 0.002 0.000 0.313 224 Q C -0.588 175.456 176.000 0.072 0.000 1.018 224 Q CA -0.894 54.965 55.803 0.092 0.000 0.799 224 Q CB 2.008 30.794 28.738 0.080 0.000 1.498 224 Q HN 0.910 nan 8.270 nan 0.000 0.494 225 A N 1.385 124.233 122.820 0.046 0.000 2.310 225 A HA 0.331 4.653 4.320 0.002 0.000 0.300 225 A C -0.783 176.777 177.584 -0.040 0.000 1.269 225 A CA -0.195 51.791 52.037 -0.086 0.000 0.909 225 A CB -0.027 18.807 19.000 -0.278 0.000 1.144 225 A HN 0.477 nan 8.150 nan 0.000 0.540 226 D N 0.706 121.051 120.400 -0.090 0.000 2.564 226 D HA 0.596 5.238 4.640 0.002 0.000 0.273 226 D C -0.021 176.118 176.300 -0.269 0.000 1.192 226 D CA 0.508 54.495 54.000 -0.022 0.000 1.080 226 D CB 0.732 41.539 40.800 0.012 0.000 1.160 226 D HN 0.673 nan 8.370 nan 0.000 0.607 227 T N -0.116 114.403 114.554 -0.059 0.000 0.582 227 T HA -0.190 4.161 4.350 0.002 0.000 0.769 227 T C -0.775 173.695 174.700 -0.383 0.000 0.992 227 T CA 0.321 62.348 62.100 -0.122 0.000 4.053 227 T CB -1.374 67.484 68.868 -0.017 0.000 2.289 227 T HN 0.251 nan 8.240 nan 0.000 0.395 228 F N 1.985 121.839 119.950 -0.160 0.000 2.617 228 F HA 0.441 4.969 4.527 0.003 0.000 0.325 228 F C -0.242 175.358 175.800 -0.335 0.000 1.179 228 F CA -1.313 56.585 58.000 -0.170 0.000 0.965 228 F CB 1.359 40.151 39.000 -0.347 0.000 1.232 228 F HN 0.521 nan 8.300 nan 0.000 0.461 229 Y N 4.141 124.374 120.300 -0.112 0.000 2.636 229 Y HA 0.399 4.950 4.550 0.002 0.000 0.341 229 Y C 0.482 176.230 175.900 -0.252 0.000 1.169 229 Y CA -0.216 57.794 58.100 -0.150 0.000 1.498 229 Y CB 0.040 38.471 38.460 -0.048 0.000 1.362 229 Y HN 0.520 nan 8.280 nan 0.000 0.494 230 M N 1.796 121.145 119.600 -0.419 0.000 2.527 230 M HA 0.363 4.845 4.480 0.002 0.000 0.283 230 M C -0.397 175.628 176.300 -0.460 0.000 1.188 230 M CA -0.669 54.341 55.300 -0.485 0.000 0.941 230 M CB 1.603 33.768 32.600 -0.725 0.000 1.498 230 M HN 0.575 nan 8.290 nan 0.000 0.510 231 N N -0.435 118.118 118.700 -0.246 0.000 2.635 231 N HA 0.363 5.105 4.740 0.002 0.000 0.260 231 N C -2.311 173.231 175.510 0.054 0.000 1.078 231 N CA -0.532 52.478 53.050 -0.067 0.000 1.012 231 N CB 1.501 39.985 38.487 -0.005 0.000 1.677 231 N HN 0.309 nan 8.380 nan 0.000 0.514 232 V N 2.126 122.123 119.914 0.138 0.000 2.334 232 V HA 0.451 4.572 4.120 0.002 0.000 0.281 232 V C 0.424 176.582 176.094 0.107 0.000 1.016 232 V CA -0.695 61.690 62.300 0.141 0.000 0.832 232 V CB 1.012 32.949 31.823 0.189 0.000 0.999 232 V HN 0.661 nan 8.190 nan 0.000 0.439 233 E N 2.407 122.659 120.200 0.086 0.000 2.314 233 E HA 0.615 4.966 4.350 0.002 0.000 0.262 233 E C -0.173 176.466 176.600 0.066 0.000 1.093 233 E CA -0.132 56.309 56.400 0.070 0.000 0.908 233 E CB 1.618 31.354 29.700 0.060 0.000 1.091 233 E HN 0.852 nan 8.360 nan 0.000 0.425 234 S N 0.099 115.833 115.700 0.056 0.000 2.540 234 S HA 0.215 4.687 4.470 0.002 0.000 0.275 234 S C 0.527 175.154 174.600 0.045 0.000 1.123 234 S CA -0.856 57.376 58.200 0.052 0.000 0.907 234 S CB 1.464 64.693 63.200 0.049 0.000 1.081 234 S HN 0.231 nan 8.310 nan 0.000 0.476 235 V N 1.646 121.587 119.914 0.045 0.000 2.358 235 V HA 0.276 4.397 4.120 0.002 0.000 0.246 235 V C 2.031 178.147 176.094 0.036 0.000 1.047 235 V CA 1.274 63.598 62.300 0.039 0.000 1.035 235 V CB -1.677 30.169 31.823 0.038 0.000 0.658 235 V HN 1.820 nan 8.190 nan 0.000 0.452 236 G N 0.256 109.079 108.800 0.039 0.000 2.141 236 G HA2 -0.235 3.726 3.960 0.002 0.000 0.164 236 G HA3 -0.235 3.726 3.960 0.002 0.000 0.164 236 G C 0.916 175.838 174.900 0.037 0.000 1.009 236 G CA 0.914 46.035 45.100 0.035 0.000 0.677 236 G HN 0.712 nan 8.290 nan 0.000 0.508 237 S N -0.825 114.899 115.700 0.041 0.000 2.383 237 S HA 0.248 4.719 4.470 0.002 0.000 0.227 237 S C 1.060 175.684 174.600 0.040 0.000 1.026 237 S CA 1.134 59.360 58.200 0.044 0.000 0.981 237 S CB 0.219 63.449 63.200 0.051 0.000 0.818 237 S HN 0.632 nan 8.310 nan 0.000 0.472 238 I N 2.570 123.163 120.570 0.038 0.000 2.474 238 I HA 0.441 4.612 4.170 0.002 0.000 0.294 238 I C -2.728 173.407 176.117 0.029 0.000 1.005 238 I CA -2.959 58.359 61.300 0.031 0.000 1.113 238 I CB 2.122 40.141 38.000 0.032 0.000 1.289 238 I HN -0.013 nan 8.210 nan 0.000 0.436 239 P HA 0.023 nan 4.420 nan 0.000 0.271 239 P C 1.084 178.397 177.300 0.021 0.000 1.218 239 P CA -0.392 62.720 63.100 0.020 0.000 0.780 239 P CB 0.568 32.276 31.700 0.013 0.000 0.901 240 V N 1.098 121.028 119.914 0.026 0.000 2.277 240 V HA -0.349 3.772 4.120 0.002 0.000 0.253 240 V C 1.931 178.037 176.094 0.019 0.000 1.067 240 V CA 2.466 64.786 62.300 0.033 0.000 1.047 240 V CB -1.663 30.186 31.823 0.043 0.000 0.649 240 V HN 0.637 nan 8.190 nan 0.000 0.447 241 D N -0.234 120.167 120.400 0.001 0.000 2.104 241 D HA -0.285 4.356 4.640 0.002 0.000 0.194 241 D C 2.023 178.309 176.300 -0.023 0.000 0.994 241 D CA 1.892 55.877 54.000 -0.025 0.000 0.830 241 D CB -0.463 40.318 40.800 -0.032 0.000 0.959 241 D HN 0.497 nan 8.370 nan 0.000 0.452 242 Q N 0.465 120.259 119.800 -0.009 0.000 2.224 242 Q HA -0.032 4.309 4.340 0.002 0.000 0.203 242 Q C 2.697 178.699 176.000 0.004 0.000 0.970 242 Q CA 0.331 56.130 55.803 -0.006 0.000 0.865 242 Q CB -0.354 28.383 28.738 -0.001 0.000 0.922 242 Q HN 0.330 nan 8.270 nan 0.000 0.445 243 V N 0.917 120.841 119.914 0.016 0.000 2.220 243 V HA -0.251 3.871 4.120 0.002 0.000 0.246 243 V C 2.524 178.633 176.094 0.025 0.000 1.049 243 V CA 2.046 64.364 62.300 0.030 0.000 1.003 243 V CB -1.170 30.682 31.823 0.048 0.000 0.634 243 V HN 0.345 nan 8.190 nan 0.000 0.444 244 V N -0.317 119.608 119.914 0.017 0.000 2.287 244 V HA -0.210 3.911 4.120 0.002 0.000 0.248 244 V C 2.230 178.309 176.094 -0.024 0.000 1.053 244 V CA 2.495 64.796 62.300 0.002 0.000 1.027 244 V CB -0.570 31.226 31.823 -0.044 0.000 0.646 244 V HN 0.284 nan 8.190 nan 0.000 0.447 245 V N 1.154 121.045 119.914 -0.038 0.000 2.219 245 V HA -0.307 3.815 4.120 0.002 0.000 0.248 245 V C 2.950 179.033 176.094 -0.019 0.000 1.053 245 V CA 3.007 65.284 62.300 -0.037 0.000 1.009 245 V CB -1.066 30.735 31.823 -0.037 0.000 0.636 245 V HN 0.549 nan 8.190 nan 0.000 0.445 246 R N 0.167 120.662 120.500 -0.008 0.000 2.189 246 R HA -0.049 4.292 4.340 0.002 0.000 0.223 246 R C 2.383 178.686 176.300 0.006 0.000 1.092 246 R CA 1.044 57.143 56.100 -0.002 0.000 0.989 246 R CB -0.735 29.566 30.300 0.003 0.000 0.876 246 R HN 0.632 nan 8.270 nan 0.000 0.457 247 G N 2.058 110.865 108.800 0.012 0.000 2.552 247 G HA2 -0.257 3.705 3.960 0.002 0.000 0.216 247 G HA3 -0.257 3.705 3.960 0.002 0.000 0.216 247 G C 1.393 176.300 174.900 0.011 0.000 1.240 247 G CA 0.882 45.995 45.100 0.020 0.000 0.796 247 G HN 0.168 nan 8.290 nan 0.000 0.568 248 I N 0.969 121.539 120.570 0.001 0.000 2.300 248 I HA -0.198 3.973 4.170 0.002 0.000 0.252 248 I C 2.323 178.435 176.117 -0.007 0.000 1.119 248 I CA 1.440 62.735 61.300 -0.008 0.000 1.384 248 I CB -0.268 37.719 38.000 -0.023 0.000 1.062 248 I HN 0.077 nan 8.210 nan 0.000 0.426 249 D N 0.625 121.021 120.400 -0.007 0.000 2.097 249 D HA -0.123 4.518 4.640 0.002 0.000 0.197 249 D C 2.232 178.532 176.300 -0.001 0.000 0.984 249 D CA 1.784 55.781 54.000 -0.006 0.000 0.826 249 D CB -0.027 40.769 40.800 -0.008 0.000 0.973 249 D HN 0.272 nan 8.370 nan 0.000 0.460 250 T N 0.890 115.446 114.554 0.004 0.000 2.942 250 T HA -0.072 4.280 4.350 0.002 0.000 0.265 250 T C 1.827 176.532 174.700 0.008 0.000 1.062 250 T CA 0.137 62.243 62.100 0.009 0.000 1.139 250 T CB -0.096 68.781 68.868 0.015 0.000 0.883 250 T HN 0.024 nan 8.240 nan 0.000 0.468 251 L N 1.677 122.904 121.223 0.008 0.000 1.989 251 L HA -0.105 4.237 4.340 0.002 0.000 0.211 251 L C 2.563 179.434 176.870 0.002 0.000 1.071 251 L CA 1.857 56.701 54.840 0.006 0.000 0.749 251 L CB -1.037 41.025 42.059 0.005 0.000 0.890 251 L HN 0.241 nan 8.230 nan 0.000 0.431 252 Q N -0.827 118.973 119.800 -0.000 0.000 2.084 252 Q HA -0.236 4.105 4.340 0.002 0.000 0.202 252 Q C 2.160 178.160 176.000 -0.001 0.000 0.978 252 Q CA 1.826 57.628 55.803 -0.002 0.000 0.844 252 Q CB 0.002 28.738 28.738 -0.005 0.000 0.898 252 Q HN 0.534 nan 8.270 nan 0.000 0.426 253 K N 0.432 120.832 120.400 0.001 0.000 2.057 253 K HA -0.169 4.152 4.320 0.002 0.000 0.206 253 K C 2.072 178.673 176.600 0.003 0.000 1.050 253 K CA 1.660 57.949 56.287 0.003 0.000 0.935 253 K CB -0.066 32.437 32.500 0.005 0.000 0.715 253 K HN 0.256 nan 8.250 nan 0.000 0.439 254 K N 0.490 120.892 120.400 0.003 0.000 2.361 254 K HA 0.047 4.369 4.320 0.002 0.000 0.196 254 K C 1.732 178.331 176.600 -0.000 0.000 1.039 254 K CA 0.413 56.701 56.287 0.002 0.000 1.001 254 K CB 0.183 32.684 32.500 0.002 0.000 0.795 254 K HN -0.188 nan 8.250 nan 0.000 0.495 255 V N 1.855 121.769 119.914 0.000 0.000 2.307 255 V HA -0.195 3.927 4.120 0.002 0.000 0.245 255 V C 2.634 178.728 176.094 -0.001 0.000 1.045 255 V CA 1.994 64.294 62.300 -0.001 0.000 1.024 255 V CB -0.652 31.171 31.823 -0.001 0.000 0.651 255 V HN 0.546 nan 8.190 nan 0.000 0.449 256 A N 0.645 123.464 122.820 -0.001 0.000 1.978 256 A HA -0.220 4.102 4.320 0.002 0.000 0.220 256 A C 2.498 180.082 177.584 -0.000 0.000 1.170 256 A CA 2.314 54.351 52.037 -0.001 0.000 0.636 256 A CB -0.641 18.359 19.000 -0.000 0.000 0.810 256 A HN 0.698 nan 8.150 nan 0.000 0.448 257 S N -0.349 115.351 115.700 -0.001 0.000 2.470 257 S HA -0.008 4.463 4.470 0.002 0.000 0.225 257 S C 1.762 176.361 174.600 -0.003 0.000 1.006 257 S CA 0.895 59.094 58.200 -0.002 0.000 0.934 257 S CB -0.697 62.501 63.200 -0.002 0.000 0.778 257 S HN 0.470 nan 8.310 nan 0.000 0.517 258 I N 1.037 121.606 120.570 -0.003 0.000 2.142 258 I HA -0.133 4.039 4.170 0.002 0.000 0.240 258 I C 2.469 178.585 176.117 -0.001 0.000 1.078 258 I CA 0.907 62.206 61.300 -0.002 0.000 1.343 258 I CB -0.588 37.411 38.000 -0.002 0.000 1.046 258 I HN 0.251 nan 8.210 nan 0.000 0.405 259 L N 0.288 121.511 121.223 -0.001 0.000 2.021 259 L HA -0.250 4.091 4.340 0.002 0.000 0.215 259 L C 2.346 179.215 176.870 -0.000 0.000 1.074 259 L CA 1.811 56.651 54.840 -0.000 0.000 0.760 259 L CB -0.775 41.283 42.059 -0.000 0.000 0.889 259 L HN 0.198 nan 8.230 nan 0.000 0.433 260 L N -0.605 120.618 121.223 -0.000 0.000 2.012 260 L HA -0.160 4.182 4.340 0.002 0.000 0.210 260 L C 2.524 179.394 176.870 -0.001 0.000 1.073 260 L CA 2.165 57.005 54.840 -0.000 0.000 0.748 260 L CB -1.246 40.813 42.059 0.000 0.000 0.891 260 L HN 0.298 nan 8.230 nan 0.000 0.431 261 A N -0.892 121.927 122.820 -0.002 0.000 1.972 261 A HA -0.172 4.149 4.320 0.002 0.000 0.219 261 A C 2.241 179.824 177.584 -0.001 0.000 1.169 261 A CA 1.873 53.909 52.037 -0.002 0.000 0.635 261 A CB -0.802 18.196 19.000 -0.004 0.000 0.810 261 A HN 0.512 nan 8.150 nan 0.000 0.446 262 L N -0.871 120.351 121.223 -0.001 0.000 2.141 262 L HA -0.121 4.220 4.340 0.002 0.000 0.209 262 L C 2.628 179.498 176.870 0.000 0.000 1.094 262 L CA 1.590 56.430 54.840 -0.000 0.000 0.763 262 L CB -0.784 41.275 42.059 0.000 0.000 0.908 262 L HN 0.297 nan 8.230 nan 0.000 0.437 263 T N -1.206 113.348 114.554 0.000 0.000 2.867 263 T HA -0.190 4.162 4.350 0.002 0.000 0.268 263 T C 1.764 176.465 174.700 0.001 0.000 1.057 263 T CA 1.039 63.140 62.100 0.001 0.000 1.136 263 T CB -0.131 68.738 68.868 0.001 0.000 0.874 263 T HN 0.359 nan 8.240 nan 0.000 0.466 264 Q N -0.344 119.456 119.800 0.000 0.000 2.482 264 Q HA 0.269 4.611 4.340 0.002 0.000 0.209 264 Q C 1.775 177.775 176.000 0.000 0.000 0.961 264 Q CA 0.471 56.274 55.803 0.001 0.000 0.945 264 Q CB -0.009 28.730 28.738 0.000 0.000 1.012 264 Q HN 0.440 nan 8.270 nan 0.000 0.515 265 M N -0.915 118.685 119.600 0.000 0.000 2.304 265 M HA 0.029 4.510 4.480 0.002 0.000 0.281 265 M C 0.384 176.684 176.300 0.000 0.000 1.014 265 M CA 0.171 55.471 55.300 0.000 0.000 1.054 265 M CB 0.805 33.405 32.600 -0.000 0.000 1.551 265 M HN 0.018 nan 8.290 nan 0.000 0.548 266 D N 0.659 121.059 120.400 0.001 0.000 2.218 266 D HA -0.176 4.465 4.640 0.002 0.000 0.204 266 D C 1.602 177.903 176.300 0.001 0.000 0.976 266 D CA 1.139 55.140 54.000 0.001 0.000 0.853 266 D CB 0.146 40.946 40.800 0.001 0.000 0.939 266 D HN 0.350 nan 8.370 nan 0.000 0.481 267 Q N 0.390 120.190 119.800 0.001 0.000 1.967 267 Q HA -0.093 4.248 4.340 0.002 0.000 0.210 267 Q C 0.342 176.343 176.000 0.001 0.000 1.005 267 Q CA 1.455 57.259 55.803 0.001 0.000 0.862 267 Q CB 0.264 29.003 28.738 0.001 0.000 0.939 267 Q HN 0.178 nan 8.270 nan 0.000 0.417 268 D N 0.000 120.401 120.400 0.001 0.000 6.856 268 D HA 0.000 4.641 4.640 0.002 0.000 0.175 268 D CA 0.000 54.001 54.000 0.001 0.000 0.868 268 D CB 0.000 40.801 40.800 0.001 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683