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 1pdy_1_A DATA FIRST_RESID 1 DATA SEQUENCE SITKVFARTI FDSRGNPTVE VDLYTSKGLF RAAVPSGAST GVHEALEMRD DATA SEQUENCE GDKSKYHGKS VFNAVKNVND VIVPEIIKSG LKVTQQKECD EFMCKLDGTE DATA SEQUENCE NKSSLGANAI LGVSLAICKA GAAELGIPLY RHIANLANYD EVILPVPAFN DATA SEQUENCE VINGGSHAGN KLAMQEFMIL PTGATSFTEA MRMGTEVYHH LKAVIKARFG DATA SEQUENCE LDATAVGDEG GFAPNILNNK DALDLIQEAI KKAGYTGKIE IGMDVAASEF DATA SEQUENCE YKQNNIYDLD FKTANNDGSQ KISGDQLRDM YMEFCKDFPI VSIEDPFDQD DATA SEQUENCE DWETWSKMTS GTTIQIVGDD LTVTNPKRIT TAVEKKACKC LLLKVNQIGS DATA SEQUENCE VTESIDAHLL AKKNGWGTMV SHRSGETEDC FIADLVVGLC TGQIKTGAPC DATA SEQUENCE RSERLAKYNQ ILRIEEELGS GAKFAGKNFR APS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.607 174.600 0.011 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 2 I N 2.582 123.154 120.570 0.004 0.000 2.352 2 I HA 0.218 4.388 4.170 -0.000 0.000 0.290 2 I C 1.725 177.873 176.117 0.052 0.000 1.036 2 I CA -0.130 61.194 61.300 0.039 0.000 1.336 2 I CB 1.301 39.312 38.000 0.018 0.000 1.407 2 I HN 0.919 nan 8.210 nan 0.000 0.497 3 T N 1.986 116.596 114.554 0.093 0.000 3.044 3 T HA 0.120 4.470 4.350 -0.000 0.000 0.255 3 T C 0.552 175.297 174.700 0.074 0.000 1.073 3 T CA 0.151 62.291 62.100 0.068 0.000 1.125 3 T CB 0.265 69.168 68.868 0.058 0.000 0.908 3 T HN 0.553 nan 8.240 nan 0.000 0.480 4 K N 0.474 120.964 120.400 0.151 0.000 2.570 4 K HA 0.526 4.846 4.320 -0.000 0.000 0.256 4 K C -2.377 174.390 176.600 0.278 0.000 0.939 4 K CA -0.697 55.693 56.287 0.172 0.000 0.833 4 K CB 2.592 35.132 32.500 0.068 0.000 1.318 4 K HN 0.017 nan 8.250 nan 0.000 0.433 5 V N 4.734 124.781 119.914 0.221 0.000 2.483 5 V HA 0.579 4.699 4.120 -0.000 0.000 0.297 5 V C -1.207 175.041 176.094 0.258 0.000 1.027 5 V CA -0.759 61.664 62.300 0.206 0.000 0.855 5 V CB 1.234 33.126 31.823 0.115 0.000 0.995 5 V HN 0.696 nan 8.190 nan 0.000 0.424 6 F N 4.122 124.136 119.950 0.106 0.000 2.562 6 F HA 0.837 5.364 4.527 -0.000 0.000 0.319 6 F C 0.029 175.860 175.800 0.053 0.000 1.154 6 F CA -0.430 57.619 58.000 0.082 0.000 0.931 6 F CB 1.458 40.522 39.000 0.107 0.000 1.198 6 F HN 0.625 nan 8.300 nan 0.000 0.444 7 A N 6.312 128.652 122.820 -0.800 0.000 2.281 7 A HA 0.983 5.303 4.320 -0.000 0.000 0.329 7 A C -0.801 176.302 177.584 -0.802 0.000 1.122 7 A CA -0.663 51.029 52.037 -0.575 0.000 0.850 7 A CB 1.277 20.073 19.000 -0.341 0.000 1.207 7 A HN 0.982 nan 8.150 nan 0.000 0.495 8 R N -0.993 119.296 120.500 -0.351 0.000 2.747 8 R HA 0.682 5.021 4.340 -0.000 0.000 0.272 8 R C -1.164 175.038 176.300 -0.164 0.000 1.032 8 R CA -0.275 55.715 56.100 -0.183 0.000 0.896 8 R CB 0.824 31.143 30.300 0.031 0.000 1.253 8 R HN 0.699 nan 8.270 nan 0.000 0.461 9 T N -0.108 114.352 114.554 -0.157 0.000 2.829 9 T HA 0.660 5.010 4.350 -0.000 0.000 0.282 9 T C 0.567 175.096 174.700 -0.284 0.000 0.990 9 T CA -0.724 61.192 62.100 -0.307 0.000 1.028 9 T CB 0.673 69.241 68.868 -0.500 0.000 0.951 9 T HN 0.598 nan 8.240 nan 0.000 0.460 10 I N -1.543 118.817 120.570 -0.349 0.000 3.445 10 I HA 0.867 5.037 4.170 -0.000 0.000 0.303 10 I C -1.390 174.432 176.117 -0.492 0.000 1.129 10 I CA -1.952 59.208 61.300 -0.234 0.000 0.989 10 I CB 1.664 39.628 38.000 -0.061 0.000 1.314 10 I HN 0.458 nan 8.210 nan 0.000 0.488 11 F N 1.139 121.066 119.950 -0.039 0.000 2.495 11 F HA 0.408 4.934 4.527 -0.000 0.000 0.327 11 F C -0.065 175.716 175.800 -0.032 0.000 1.103 11 F CA -0.532 57.444 58.000 -0.039 0.000 0.949 11 F CB 1.368 40.362 39.000 -0.010 0.000 1.142 11 F HN 0.602 nan 8.300 nan 0.000 0.457 12 D N -0.391 120.064 120.400 0.093 0.000 2.414 12 D HA 0.104 4.744 4.640 -0.000 0.000 0.259 12 D C 1.148 177.490 176.300 0.071 0.000 1.269 12 D CA -0.238 53.791 54.000 0.048 0.000 1.028 12 D CB 0.201 40.999 40.800 -0.002 0.000 1.093 12 D HN 0.404 nan 8.370 nan 0.000 0.545 13 S N -1.241 114.480 115.700 0.035 0.000 2.500 13 S HA -0.157 4.313 4.470 -0.000 0.000 0.239 13 S C 1.303 175.918 174.600 0.026 0.000 0.989 13 S CA 0.473 58.690 58.200 0.029 0.000 0.951 13 S CB -0.453 62.754 63.200 0.011 0.000 0.759 13 S HN 0.510 nan 8.310 nan 0.000 0.523 14 R N 0.262 120.780 120.500 0.028 0.000 2.509 14 R HA 0.346 4.686 4.340 -0.000 0.000 0.300 14 R C 1.264 177.585 176.300 0.035 0.000 0.985 14 R CA 0.315 56.426 56.100 0.020 0.000 1.092 14 R CB 0.355 30.657 30.300 0.004 0.000 1.237 14 R HN 0.494 nan 8.270 nan 0.000 0.546 15 G N 1.143 109.992 108.800 0.080 0.000 2.143 15 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.249 15 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.249 15 G C -0.348 174.713 174.900 0.268 0.000 0.981 15 G CA -0.016 45.154 45.100 0.117 0.000 0.665 15 G HN 0.413 nan 8.290 nan 0.000 0.528 16 N N 0.989 119.814 118.700 0.209 0.000 2.466 16 N HA 0.591 5.331 4.740 -0.000 0.000 0.294 16 N C -2.804 172.712 175.510 0.010 0.000 1.129 16 N CA -1.777 51.361 53.050 0.146 0.000 0.931 16 N CB 1.751 40.254 38.487 0.028 0.000 1.193 16 N HN 0.029 nan 8.380 nan 0.000 0.500 17 P HA 0.172 nan 4.420 nan 0.000 0.274 17 P C -0.740 176.307 177.300 -0.422 0.000 1.231 17 P CA -0.050 62.647 63.100 -0.671 0.000 0.790 17 P CB 1.073 32.279 31.700 -0.823 0.000 0.951 18 T N 0.407 114.702 114.554 -0.432 0.000 2.840 18 T HA 0.310 4.660 4.350 -0.000 0.000 0.317 18 T C -1.160 173.378 174.700 -0.270 0.000 1.401 18 T CA -0.523 61.408 62.100 -0.281 0.000 1.028 18 T CB 0.621 69.382 68.868 -0.180 0.000 1.317 18 T HN -0.037 nan 8.240 nan 0.000 0.495 19 V N 3.256 123.043 119.914 -0.210 0.000 2.614 19 V HA 0.462 4.582 4.120 -0.000 0.000 0.291 19 V C 0.403 176.410 176.094 -0.145 0.000 1.049 19 V CA -0.045 62.144 62.300 -0.185 0.000 1.038 19 V CB 1.185 32.913 31.823 -0.158 0.000 0.980 19 V HN 0.846 nan 8.190 nan 0.000 0.481 20 E N 3.467 123.586 120.200 -0.136 0.000 2.246 20 E HA 0.597 4.947 4.350 -0.000 0.000 0.266 20 E C -1.837 174.711 176.600 -0.088 0.000 0.880 20 E CA -0.539 55.806 56.400 -0.092 0.000 0.762 20 E CB 2.181 31.845 29.700 -0.061 0.000 1.180 20 E HN 0.452 nan 8.360 nan 0.000 0.416 21 V N 3.593 123.467 119.914 -0.066 0.000 2.513 21 V HA 0.347 4.467 4.120 -0.000 0.000 0.299 21 V C -0.764 175.329 176.094 -0.002 0.000 1.035 21 V CA -0.772 61.500 62.300 -0.047 0.000 0.889 21 V CB 1.858 33.650 31.823 -0.051 0.000 0.988 21 V HN 0.723 nan 8.190 nan 0.000 0.440 22 D N 3.545 123.977 120.400 0.053 0.000 2.344 22 D HA 0.650 5.290 4.640 -0.000 0.000 0.239 22 D C -0.800 175.531 176.300 0.052 0.000 1.064 22 D CA -0.019 54.004 54.000 0.039 0.000 0.829 22 D CB 1.909 42.811 40.800 0.171 0.000 1.129 22 D HN 0.449 nan 8.370 nan 0.000 0.506 23 L N 3.048 124.236 121.223 -0.058 0.000 2.381 23 L HA 0.569 4.909 4.340 -0.000 0.000 0.268 23 L C -1.665 175.169 176.870 -0.061 0.000 0.997 23 L CA -0.666 54.205 54.840 0.052 0.000 0.818 23 L CB 1.208 43.322 42.059 0.091 0.000 1.310 23 L HN 0.316 nan 8.230 nan 0.000 0.416 24 Y N 1.896 122.283 120.300 0.145 0.000 2.485 24 Y HA 0.737 5.287 4.550 -0.000 0.000 0.345 24 Y C 0.409 176.398 175.900 0.147 0.000 0.998 24 Y CA -0.357 57.824 58.100 0.135 0.000 1.059 24 Y CB 2.443 40.938 38.460 0.058 0.000 1.234 24 Y HN 0.672 nan 8.280 nan 0.000 0.461 25 T N -3.420 111.337 114.554 0.338 0.000 2.716 25 T HA 0.287 4.637 4.350 -0.000 0.000 0.286 25 T C 0.501 175.322 174.700 0.202 0.000 1.052 25 T CA -0.735 61.497 62.100 0.221 0.000 1.024 25 T CB 1.251 70.227 68.868 0.181 0.000 1.349 25 T HN 0.334 nan 8.240 nan 0.000 0.525 26 S N -0.039 115.740 115.700 0.131 0.000 2.507 26 S HA 0.018 4.488 4.470 -0.000 0.000 0.235 26 S C 1.686 176.356 174.600 0.117 0.000 0.988 26 S CA 0.341 58.601 58.200 0.101 0.000 0.944 26 S CB -0.343 62.893 63.200 0.060 0.000 0.762 26 S HN 0.466 nan 8.310 nan 0.000 0.526 27 K N 0.617 121.125 120.400 0.180 0.000 2.305 27 K HA 0.219 4.539 4.320 -0.000 0.000 0.199 27 K C 1.329 178.009 176.600 0.133 0.000 1.047 27 K CA 0.641 57.052 56.287 0.208 0.000 0.976 27 K CB 0.023 32.729 32.500 0.342 0.000 0.765 27 K HN 0.432 nan 8.250 nan 0.000 0.474 28 G N 0.723 109.590 108.800 0.113 0.000 2.255 28 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.216 28 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.216 28 G C -1.841 172.810 174.900 -0.414 0.000 1.307 28 G CA -0.547 44.491 45.100 -0.104 0.000 1.162 28 G HN 0.091 nan 8.290 nan 0.000 0.494 29 L N 0.498 121.268 121.223 -0.754 0.000 2.289 29 L HA 0.875 5.215 4.340 -0.000 0.000 0.285 29 L C -1.197 174.974 176.870 -1.165 0.000 1.049 29 L CA -0.910 53.324 54.840 -1.010 0.000 0.804 29 L CB 0.699 42.336 42.059 -0.703 0.000 1.195 29 L HN 0.430 nan 8.230 nan 0.000 0.428 30 F N 4.732 124.505 119.950 -0.296 0.000 2.553 30 F HA 0.525 5.052 4.527 -0.000 0.000 0.335 30 F C 0.057 175.771 175.800 -0.143 0.000 1.148 30 F CA -0.585 57.321 58.000 -0.157 0.000 0.963 30 F CB 1.253 40.186 39.000 -0.112 0.000 1.217 30 F HN 0.427 nan 8.300 nan 0.000 0.441 31 R N 2.385 122.881 120.500 -0.006 0.000 2.407 31 R HA 0.909 5.249 4.340 -0.000 0.000 0.303 31 R C -1.251 175.056 176.300 0.011 0.000 0.981 31 R CA -0.486 55.606 56.100 -0.013 0.000 0.905 31 R CB 1.276 31.557 30.300 -0.032 0.000 1.099 31 R HN 0.777 nan 8.270 nan 0.000 0.459 32 A N 2.624 125.434 122.820 -0.017 0.000 2.449 32 A HA 0.786 5.106 4.320 -0.000 0.000 0.302 32 A C -1.545 176.004 177.584 -0.059 0.000 1.048 32 A CA -0.610 51.399 52.037 -0.047 0.000 0.708 32 A CB 1.928 20.865 19.000 -0.104 0.000 1.274 32 A HN 0.828 nan 8.150 nan 0.000 0.410 33 A N 1.019 123.804 122.820 -0.058 0.000 2.374 33 A HA 0.748 5.068 4.320 -0.000 0.000 0.317 33 A C -0.755 176.784 177.584 -0.075 0.000 1.094 33 A CA -0.508 51.492 52.037 -0.061 0.000 0.765 33 A CB 1.289 20.267 19.000 -0.036 0.000 1.268 33 A HN 1.270 nan 8.150 nan 0.000 0.438 34 V N 3.774 123.637 119.914 -0.085 0.000 2.472 34 V HA 0.479 4.599 4.120 -0.000 0.000 0.290 34 V C -1.927 174.127 176.094 -0.066 0.000 1.037 34 V CA -1.294 60.957 62.300 -0.082 0.000 0.908 34 V CB 1.446 33.213 31.823 -0.093 0.000 0.985 34 V HN 0.886 nan 8.190 nan 0.000 0.454 35 P HA 0.223 nan 4.420 nan 0.000 0.278 35 P C -0.379 176.894 177.300 -0.045 0.000 1.266 35 P CA -0.446 62.631 63.100 -0.038 0.000 0.807 35 P CB 0.926 32.617 31.700 -0.016 0.000 1.094 36 S N -0.614 115.058 115.700 -0.046 0.000 2.544 36 S HA 0.361 4.831 4.470 -0.000 0.000 0.290 36 S C 0.700 175.280 174.600 -0.032 0.000 1.276 36 S CA -0.001 58.172 58.200 -0.044 0.000 1.075 36 S CB -0.644 62.531 63.200 -0.041 0.000 0.849 36 S HN 0.719 nan 8.310 nan 0.000 0.494 37 G N 1.368 110.148 108.800 -0.033 0.000 3.119 37 G HA2 0.749 4.709 3.960 -0.000 0.000 0.206 37 G HA3 0.749 4.709 3.960 -0.000 0.000 0.206 37 G C -0.896 173.993 174.900 -0.017 0.000 1.313 37 G CA -0.725 44.362 45.100 -0.021 0.000 1.010 37 G HN 1.276 nan 8.290 nan 0.000 0.578 38 A N -0.461 122.352 122.820 -0.013 0.000 2.273 38 A HA 0.605 4.925 4.320 -0.000 0.000 0.315 38 A C 1.041 178.615 177.584 -0.017 0.000 1.256 38 A CA 0.334 52.364 52.037 -0.012 0.000 0.851 38 A CB 1.531 20.527 19.000 -0.006 0.000 1.172 38 A HN 0.845 nan 8.150 nan 0.000 0.508 39 S N 1.825 117.514 115.700 -0.018 0.000 2.382 39 S HA -0.045 4.425 4.470 -0.000 0.000 0.228 39 S C 0.881 175.471 174.600 -0.016 0.000 1.027 39 S CA 2.034 60.222 58.200 -0.019 0.000 0.991 39 S CB -0.053 63.137 63.200 -0.016 0.000 0.823 39 S HN 0.795 nan 8.310 nan 0.000 0.469 40 T N 0.637 115.182 114.554 -0.016 0.000 2.848 40 T HA 0.685 5.035 4.350 -0.000 0.000 0.285 40 T C -0.303 174.382 174.700 -0.024 0.000 0.995 40 T CA -0.345 61.743 62.100 -0.019 0.000 0.970 40 T CB 1.617 70.474 68.868 -0.017 0.000 0.976 40 T HN 0.347 nan 8.240 nan 0.000 0.441 41 G N 0.671 109.451 108.800 -0.034 0.000 2.690 41 G HA2 0.539 4.499 3.960 -0.000 0.000 0.293 41 G HA3 0.539 4.499 3.960 -0.000 0.000 0.293 41 G C 0.845 175.690 174.900 -0.091 0.000 1.399 41 G CA -0.399 44.675 45.100 -0.044 0.000 0.890 41 G HN 0.679 nan 8.290 nan 0.000 0.485 42 V N -0.529 119.297 119.914 -0.146 0.000 2.215 42 V HA -0.105 4.015 4.120 -0.000 0.000 0.246 42 V C 1.586 177.385 176.094 -0.493 0.000 1.047 42 V CA 2.342 64.422 62.300 -0.367 0.000 0.999 42 V CB -1.125 30.441 31.823 -0.428 0.000 0.635 42 V HN 0.758 nan 8.190 nan 0.000 0.450 43 H N 0.408 119.488 119.070 0.017 0.000 3.078 43 H HA 0.380 4.936 4.556 -0.000 0.000 0.263 43 H C 0.526 175.863 175.328 0.016 0.000 1.177 43 H CA 0.024 56.083 56.048 0.019 0.000 1.128 43 H CB 0.078 29.856 29.762 0.028 0.000 1.623 43 H HN 0.766 nan 8.280 nan 0.000 0.592 44 E N 1.266 121.515 120.200 0.082 0.000 2.349 44 E HA 0.554 4.904 4.350 -0.000 0.000 0.262 44 E C -0.137 176.482 176.600 0.032 0.000 1.088 44 E CA -0.978 55.457 56.400 0.058 0.000 0.899 44 E CB 1.338 31.063 29.700 0.043 0.000 1.044 44 E HN 0.151 nan 8.360 nan 0.000 0.420 45 A N 2.951 125.786 122.820 0.026 0.000 2.520 45 A HA 0.196 4.516 4.320 -0.000 0.000 0.245 45 A C 0.215 177.799 177.584 0.000 0.000 1.072 45 A CA -0.345 51.699 52.037 0.011 0.000 0.761 45 A CB -0.111 18.893 19.000 0.007 0.000 1.004 45 A HN 0.570 nan 8.150 nan 0.000 0.499 46 L N 2.941 124.161 121.223 -0.006 0.000 2.313 46 L HA 0.227 4.567 4.340 -0.000 0.000 0.282 46 L C 0.922 177.780 176.870 -0.020 0.000 1.092 46 L CA -0.318 54.514 54.840 -0.013 0.000 0.831 46 L CB 0.623 42.675 42.059 -0.013 0.000 1.159 46 L HN 0.938 nan 8.230 nan 0.000 0.442 47 E N 4.104 124.289 120.200 -0.025 0.000 2.354 47 E HA 0.266 4.616 4.350 -0.000 0.000 0.269 47 E C -0.581 175.996 176.600 -0.039 0.000 1.036 47 E CA -0.635 55.743 56.400 -0.037 0.000 0.876 47 E CB 1.498 31.172 29.700 -0.043 0.000 1.009 47 E HN 0.524 nan 8.360 nan 0.000 0.416 48 M N 3.528 123.100 119.600 -0.048 0.000 2.144 48 M HA 0.264 4.744 4.480 -0.000 0.000 0.356 48 M C -0.828 175.436 176.300 -0.060 0.000 1.217 48 M CA -0.370 54.903 55.300 -0.045 0.000 1.087 48 M CB 0.637 33.212 32.600 -0.041 0.000 1.609 48 M HN 0.480 nan 8.290 nan 0.000 0.467 49 R N 2.841 123.314 120.500 -0.045 0.000 2.803 49 R HA 0.298 4.638 4.340 -0.000 0.000 0.276 49 R C -0.199 176.087 176.300 -0.022 0.000 0.978 49 R CA -0.677 55.392 56.100 -0.051 0.000 0.939 49 R CB 1.305 31.584 30.300 -0.035 0.000 1.179 49 R HN 0.694 nan 8.270 nan 0.000 0.472 50 D N 0.403 120.795 120.400 -0.012 0.000 2.149 50 D HA 0.017 4.657 4.640 -0.000 0.000 0.201 50 D C 1.184 177.510 176.300 0.044 0.000 0.972 50 D CA 1.641 55.664 54.000 0.038 0.000 0.835 50 D CB 0.154 41.012 40.800 0.098 0.000 0.966 50 D HN 0.892 nan 8.370 nan 0.000 0.476 51 G N 0.898 109.723 108.800 0.042 0.000 2.179 51 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.260 51 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.260 51 G C 0.094 175.028 174.900 0.056 0.000 0.977 51 G CA 0.292 45.418 45.100 0.043 0.000 0.641 51 G HN 0.355 nan 8.290 nan 0.000 0.533 52 D N 0.869 121.317 120.400 0.079 0.000 2.349 52 D HA 0.245 4.885 4.640 -0.000 0.000 0.266 52 D C 1.686 178.030 176.300 0.075 0.000 1.293 52 D CA -0.012 54.036 54.000 0.080 0.000 0.926 52 D CB 0.375 41.243 40.800 0.114 0.000 1.090 52 D HN 0.421 nan 8.370 nan 0.000 0.502 53 K N 1.475 121.900 120.400 0.041 0.000 2.160 53 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 53 K C 1.997 178.583 176.600 -0.024 0.000 1.047 53 K CA 1.543 57.838 56.287 0.014 0.000 0.930 53 K CB 0.061 32.560 32.500 -0.002 0.000 0.720 53 K HN 0.448 nan 8.250 nan 0.000 0.450 54 S N 1.178 116.873 115.700 -0.009 0.000 2.345 54 S HA -0.088 4.382 4.470 -0.000 0.000 0.219 54 S C 0.685 175.272 174.600 -0.021 0.000 1.031 54 S CA 0.607 58.786 58.200 -0.036 0.000 0.984 54 S CB -0.234 62.957 63.200 -0.015 0.000 0.874 54 S HN 0.127 nan 8.310 nan 0.000 0.451 55 K N 1.494 121.939 120.400 0.075 0.000 2.378 55 K HA 0.147 4.466 4.320 -0.000 0.000 0.288 55 K C -0.845 175.952 176.600 0.327 0.000 1.057 55 K CA -0.156 56.240 56.287 0.181 0.000 0.971 55 K CB -0.160 32.566 32.500 0.375 0.000 0.975 55 K HN 0.390 nan 8.250 nan 0.000 0.475 56 Y N 1.250 121.651 120.300 0.169 0.000 3.515 56 Y HA -0.297 4.253 4.550 -0.000 0.000 0.214 56 Y C -0.086 176.003 175.900 0.315 0.000 1.166 56 Y CA 1.058 59.307 58.100 0.248 0.000 1.435 56 Y CB -2.779 35.791 38.460 0.184 0.000 1.414 56 Y HN 0.892 nan 8.280 nan 0.000 0.608 57 H N -2.568 116.592 119.070 0.149 0.000 2.886 57 H HA -0.044 4.512 4.556 -0.000 0.000 0.294 57 H C 1.458 176.839 175.328 0.089 0.000 1.246 57 H CA 1.521 57.627 56.048 0.097 0.000 1.142 57 H CB -1.296 28.517 29.762 0.084 0.000 1.358 57 H HN 0.982 nan 8.280 nan 0.000 0.406 58 G N -0.487 108.416 108.800 0.172 0.000 2.175 58 G HA2 -0.437 3.523 3.960 -0.000 0.000 0.265 58 G HA3 -0.437 3.523 3.960 -0.000 0.000 0.265 58 G C 0.968 175.924 174.900 0.094 0.000 0.979 58 G CA 0.842 46.013 45.100 0.118 0.000 0.663 58 G HN 0.572 nan 8.290 nan 0.000 0.533 59 K N 0.779 121.248 120.400 0.116 0.000 2.437 59 K HA 0.296 4.616 4.320 -0.000 0.000 0.205 59 K C 1.316 177.862 176.600 -0.091 0.000 1.026 59 K CA 0.489 56.792 56.287 0.027 0.000 1.153 59 K CB 0.438 32.966 32.500 0.046 0.000 0.863 59 K HN 0.547 nan 8.250 nan 0.000 0.502 60 S N -0.054 115.580 115.700 -0.110 0.000 2.593 60 S HA 0.138 4.608 4.470 -0.000 0.000 0.269 60 S C 0.782 175.130 174.600 -0.420 0.000 1.334 60 S CA -0.821 57.120 58.200 -0.431 0.000 1.015 60 S CB 1.453 64.401 63.200 -0.420 0.000 0.912 60 S HN 0.060 nan 8.310 nan 0.000 0.541 61 V N -1.344 118.175 119.914 -0.658 0.000 2.915 61 V HA 0.430 4.550 4.120 -0.000 0.000 0.364 61 V C 0.393 176.267 176.094 -0.368 0.000 1.354 61 V CA -0.413 61.636 62.300 -0.418 0.000 1.213 61 V CB -1.517 30.093 31.823 -0.356 0.000 1.268 61 V HN 0.747 nan 8.190 nan 0.000 0.557 62 F N 1.037 120.915 119.950 -0.119 0.000 2.216 62 F HA -0.021 4.506 4.527 -0.000 0.000 0.300 62 F C 2.265 178.023 175.800 -0.070 0.000 1.085 62 F CA 1.529 59.475 58.000 -0.090 0.000 1.326 62 F CB -0.759 38.211 39.000 -0.050 0.000 1.027 62 F HN 0.304 nan 8.300 nan 0.000 0.497 63 N N 0.285 119.041 118.700 0.094 0.000 2.142 63 N HA -0.102 4.638 4.740 -0.000 0.000 0.186 63 N C 2.109 177.617 175.510 -0.005 0.000 1.023 63 N CA 1.327 54.403 53.050 0.043 0.000 0.852 63 N CB -0.628 37.877 38.487 0.030 0.000 0.998 63 N HN 0.290 nan 8.380 nan 0.000 0.424 64 A N 0.921 123.714 122.820 -0.044 0.000 1.873 64 A HA -0.051 4.269 4.320 -0.000 0.000 0.215 64 A C 2.537 180.077 177.584 -0.074 0.000 1.186 64 A CA 1.138 53.136 52.037 -0.066 0.000 0.616 64 A CB -0.785 18.157 19.000 -0.096 0.000 0.823 64 A HN 0.083 nan 8.150 nan 0.000 0.442 65 V N 1.224 121.084 119.914 -0.090 0.000 2.332 65 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 65 V C 2.685 178.730 176.094 -0.081 0.000 1.055 65 V CA 2.349 64.581 62.300 -0.113 0.000 1.038 65 V CB -0.677 31.081 31.823 -0.108 0.000 0.651 65 V HN 0.702 nan 8.190 nan 0.000 0.450 66 K N 0.602 120.990 120.400 -0.021 0.000 2.032 66 K HA -0.241 4.079 4.320 -0.000 0.000 0.209 66 K C 1.887 178.479 176.600 -0.013 0.000 1.048 66 K CA 2.076 58.361 56.287 -0.004 0.000 0.927 66 K CB -0.523 31.992 32.500 0.025 0.000 0.712 66 K HN 0.442 nan 8.250 nan 0.000 0.441 67 N N 0.978 119.667 118.700 -0.018 0.000 2.104 67 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 67 N C 1.989 177.488 175.510 -0.017 0.000 1.024 67 N CA 1.321 54.361 53.050 -0.016 0.000 0.853 67 N CB -0.462 38.012 38.487 -0.021 0.000 1.008 67 N HN 0.038 nan 8.380 nan 0.000 0.424 68 V N 1.963 121.853 119.914 -0.040 0.000 2.244 68 V HA -0.190 3.930 4.120 -0.000 0.000 0.244 68 V C 1.968 178.047 176.094 -0.024 0.000 1.042 68 V CA 1.451 63.727 62.300 -0.040 0.000 1.006 68 V CB -0.581 31.191 31.823 -0.084 0.000 0.641 68 V HN 0.266 nan 8.190 nan 0.000 0.446 69 N N 1.339 120.007 118.700 -0.053 0.000 2.061 69 N HA -0.165 4.575 4.740 -0.000 0.000 0.193 69 N C 1.181 176.713 175.510 0.037 0.000 1.030 69 N CA 2.001 55.042 53.050 -0.015 0.000 0.856 69 N CB -0.417 38.040 38.487 -0.050 0.000 1.023 69 N HN 0.827 nan 8.380 nan 0.000 0.424 70 D N -1.522 118.895 120.400 0.028 0.000 2.501 70 D HA 0.197 4.837 4.640 -0.000 0.000 0.224 70 D C 0.894 177.215 176.300 0.035 0.000 1.202 70 D CA -0.122 53.901 54.000 0.038 0.000 0.829 70 D CB 0.253 41.075 40.800 0.036 0.000 1.023 70 D HN 0.017 nan 8.370 nan 0.000 0.499 71 V N -0.558 119.376 119.914 0.034 0.000 3.279 71 V HA 0.172 4.292 4.120 -0.000 0.000 0.213 71 V C 2.095 178.225 176.094 0.060 0.000 1.335 71 V CA -0.039 62.282 62.300 0.035 0.000 1.317 71 V CB -0.178 31.654 31.823 0.015 0.000 1.209 71 V HN 0.079 nan 8.190 nan 0.000 0.525 72 I N 0.677 121.282 120.570 0.058 0.000 2.193 72 I HA -0.158 4.012 4.170 -0.000 0.000 0.240 72 I C 2.426 178.613 176.117 0.116 0.000 1.084 72 I CA 1.412 62.771 61.300 0.098 0.000 1.365 72 I CB -0.320 37.720 38.000 0.067 0.000 1.064 72 I HN 0.147 nan 8.210 nan 0.000 0.410 73 V N 1.556 121.518 119.914 0.079 0.000 2.231 73 V HA -0.226 3.894 4.120 -0.000 0.000 0.250 73 V C -0.208 175.932 176.094 0.077 0.000 1.058 73 V CA 2.397 64.744 62.300 0.078 0.000 1.022 73 V CB -2.237 29.636 31.823 0.083 0.000 0.640 73 V HN 0.310 nan 8.190 nan 0.000 0.445 74 P HA -0.125 nan 4.420 nan 0.000 0.215 74 P C 1.711 179.062 177.300 0.086 0.000 1.157 74 P CA 1.338 64.480 63.100 0.070 0.000 0.868 74 P CB -0.051 31.688 31.700 0.065 0.000 0.788 75 E N -0.502 119.783 120.200 0.143 0.000 2.031 75 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 75 E C 2.156 178.854 176.600 0.163 0.000 0.994 75 E CA 1.002 57.558 56.400 0.260 0.000 0.800 75 E CB -1.081 28.854 29.700 0.391 0.000 0.752 75 E HN 0.275 nan 8.360 nan 0.000 0.447 76 I N 0.757 121.376 120.570 0.081 0.000 2.394 76 I HA -0.219 3.951 4.170 -0.000 0.000 0.251 76 I C 2.170 178.160 176.117 -0.212 0.000 1.136 76 I CA 0.712 61.842 61.300 -0.283 0.000 1.425 76 I CB 0.055 37.988 38.000 -0.112 0.000 1.079 76 I HN 0.035 nan 8.210 nan 0.000 0.425 77 I N 0.469 120.998 120.570 -0.068 0.000 2.286 77 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 77 I C 2.217 178.300 176.117 -0.056 0.000 1.104 77 I CA 1.310 62.583 61.300 -0.045 0.000 1.397 77 I CB -0.323 37.679 38.000 0.004 0.000 1.072 77 I HN 0.105 nan 8.210 nan 0.000 0.417 78 K N 0.737 121.117 120.400 -0.034 0.000 2.288 78 K HA -0.101 4.219 4.320 -0.000 0.000 0.201 78 K C 2.218 178.788 176.600 -0.050 0.000 1.048 78 K CA 1.437 57.714 56.287 -0.017 0.000 0.956 78 K CB -0.123 32.394 32.500 0.028 0.000 0.746 78 K HN 0.361 nan 8.250 nan 0.000 0.461 79 S N 0.136 115.747 115.700 -0.148 0.000 2.382 79 S HA -0.068 4.402 4.470 -0.000 0.000 0.228 79 S C 1.485 175.984 174.600 -0.167 0.000 1.027 79 S CA 0.788 58.850 58.200 -0.230 0.000 0.991 79 S CB -0.540 62.205 63.200 -0.759 0.000 0.823 79 S HN 0.383 nan 8.310 nan 0.000 0.469 80 G N 1.028 109.735 108.800 -0.156 0.000 2.289 80 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.280 80 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.280 80 G C -0.363 174.469 174.900 -0.113 0.000 1.089 80 G CA 0.251 45.290 45.100 -0.102 0.000 0.939 80 G HN 0.575 nan 8.290 nan 0.000 0.499 81 L N 0.113 121.240 121.223 -0.160 0.000 2.325 81 L HA 0.549 4.889 4.340 -0.000 0.000 0.278 81 L C 0.508 177.320 176.870 -0.096 0.000 1.023 81 L CA -1.224 53.534 54.840 -0.137 0.000 0.811 81 L CB 1.345 43.282 42.059 -0.202 0.000 1.249 81 L HN -0.034 nan 8.230 nan 0.000 0.431 82 K N 1.497 121.858 120.400 -0.066 0.000 2.118 82 K HA 0.153 4.473 4.320 -0.000 0.000 0.264 82 K C 0.967 177.534 176.600 -0.056 0.000 1.000 82 K CA -0.378 55.876 56.287 -0.055 0.000 0.929 82 K CB 1.803 34.278 32.500 -0.042 0.000 1.021 82 K HN 0.506 nan 8.250 nan 0.000 0.463 83 V N -1.192 118.682 119.914 -0.068 0.000 3.026 83 V HA -0.151 3.969 4.120 -0.000 0.000 0.265 83 V C 1.650 177.705 176.094 -0.065 0.000 1.121 83 V CA 1.571 63.821 62.300 -0.083 0.000 1.142 83 V CB -0.797 30.938 31.823 -0.146 0.000 0.730 83 V HN 0.719 nan 8.190 nan 0.000 0.503 84 T N 0.135 114.657 114.554 -0.053 0.000 3.067 84 T HA 0.036 4.386 4.350 -0.000 0.000 0.261 84 T C 1.034 175.751 174.700 0.028 0.000 1.110 84 T CA 0.761 62.853 62.100 -0.013 0.000 1.113 84 T CB -0.303 68.546 68.868 -0.031 0.000 0.917 84 T HN 0.713 nan 8.240 nan 0.000 0.499 85 Q N 1.436 121.238 119.800 0.004 0.000 2.901 85 Q HA 0.238 4.578 4.340 -0.000 0.000 0.265 85 Q C 0.880 176.889 176.000 0.014 0.000 1.263 85 Q CA -0.351 55.456 55.803 0.007 0.000 1.088 85 Q CB 1.035 29.767 28.738 -0.009 0.000 1.339 85 Q HN 0.194 nan 8.270 nan 0.000 0.546 86 Q N 2.174 121.993 119.800 0.031 0.000 2.014 86 Q HA -0.253 4.087 4.340 -0.000 0.000 0.207 86 Q C 1.806 177.821 176.000 0.025 0.000 0.993 86 Q CA 1.891 57.713 55.803 0.032 0.000 0.850 86 Q CB 0.122 28.880 28.738 0.034 0.000 0.916 86 Q HN 0.441 nan 8.270 nan 0.000 0.417 87 K N -0.346 120.064 120.400 0.017 0.000 2.044 87 K HA -0.267 4.053 4.320 -0.000 0.000 0.210 87 K C 1.830 178.449 176.600 0.032 0.000 1.049 87 K CA 1.952 58.250 56.287 0.018 0.000 0.927 87 K CB -0.091 32.414 32.500 0.008 0.000 0.713 87 K HN 0.199 nan 8.250 nan 0.000 0.443 88 E N 0.151 120.370 120.200 0.032 0.000 2.047 88 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 88 E C 2.164 178.813 176.600 0.081 0.000 0.987 88 E CA 1.526 57.955 56.400 0.049 0.000 0.799 88 E CB -0.320 29.396 29.700 0.027 0.000 0.752 88 E HN 0.347 nan 8.360 nan 0.000 0.449 89 C N 1.248 120.577 119.300 0.049 0.000 2.413 89 C HA -0.133 4.327 4.460 -0.000 0.000 0.276 89 C C 2.120 177.185 174.990 0.125 0.000 1.236 89 C CA 0.792 59.846 59.018 0.061 0.000 1.735 89 C CB -0.759 26.988 27.740 0.011 0.000 2.031 89 C HN 0.457 nan 8.230 nan 0.000 0.474 90 D N 0.382 120.829 120.400 0.079 0.000 2.144 90 D HA -0.101 4.539 4.640 -0.000 0.000 0.200 90 D C 2.133 178.477 176.300 0.073 0.000 0.978 90 D CA 1.072 55.112 54.000 0.066 0.000 0.833 90 D CB -0.476 40.347 40.800 0.037 0.000 0.961 90 D HN 0.623 nan 8.370 nan 0.000 0.470 91 E N -0.280 119.968 120.200 0.080 0.000 2.106 91 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 91 E C 1.913 178.560 176.600 0.078 0.000 0.984 91 E CA 0.293 56.730 56.400 0.062 0.000 0.806 91 E CB -0.167 29.568 29.700 0.058 0.000 0.750 91 E HN 0.228 nan 8.360 nan 0.000 0.458 92 F N 1.477 121.423 119.950 -0.006 0.000 2.069 92 F HA -0.250 4.278 4.527 0.000 0.000 0.298 92 F C 2.245 178.041 175.800 -0.006 0.000 1.113 92 F CA 1.687 59.684 58.000 -0.005 0.000 1.214 92 F CB -0.142 38.856 39.000 -0.003 0.000 0.978 92 F HN -0.080 nan 8.300 nan 0.000 0.474 93 M N -0.810 118.871 119.600 0.134 0.000 2.149 93 M HA -0.266 4.213 4.480 -0.000 0.000 0.261 93 M C 2.347 178.605 176.300 -0.069 0.000 1.064 93 M CA 1.609 56.922 55.300 0.021 0.000 1.102 93 M CB -1.014 31.644 32.600 0.097 0.000 1.369 93 M HN 0.316 nan 8.290 nan 0.000 0.408 94 C N 0.624 119.899 119.300 -0.041 0.000 2.440 94 C HA -0.113 4.347 4.460 -0.000 0.000 0.278 94 C C 2.649 177.586 174.990 -0.089 0.000 1.295 94 C CA 0.902 59.891 59.018 -0.048 0.000 1.738 94 C CB -0.793 26.934 27.740 -0.022 0.000 1.987 94 C HN 0.499 nan 8.230 nan 0.000 0.492 95 K N 0.205 120.525 120.400 -0.133 0.000 2.057 95 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 95 K C 1.844 178.318 176.600 -0.210 0.000 1.050 95 K CA 0.979 57.169 56.287 -0.163 0.000 0.935 95 K CB -0.397 31.986 32.500 -0.195 0.000 0.715 95 K HN 0.257 nan 8.250 nan 0.000 0.439 96 L N 2.186 123.220 121.223 -0.315 0.000 2.042 96 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 96 L C 2.132 178.913 176.870 -0.149 0.000 1.076 96 L CA 1.829 56.497 54.840 -0.287 0.000 0.749 96 L CB -0.492 41.366 42.059 -0.336 0.000 0.893 96 L HN 0.272 nan 8.230 nan 0.000 0.432 97 D N -1.195 119.138 120.400 -0.112 0.000 2.091 97 D HA -0.121 4.519 4.640 -0.000 0.000 0.199 97 D C 1.667 177.930 176.300 -0.061 0.000 0.980 97 D CA 1.484 55.443 54.000 -0.069 0.000 0.831 97 D CB 0.188 40.957 40.800 -0.051 0.000 0.987 97 D HN 0.439 nan 8.370 nan 0.000 0.460 98 G N 0.336 109.098 108.800 -0.064 0.000 2.179 98 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.260 98 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.260 98 G C 0.536 175.415 174.900 -0.035 0.000 0.977 98 G CA 1.141 46.210 45.100 -0.051 0.000 0.641 98 G HN 0.747 nan 8.290 nan 0.000 0.533 99 T N -2.912 111.625 114.554 -0.029 0.000 2.924 99 T HA 0.709 5.059 4.350 -0.000 0.000 0.291 99 T C 0.770 175.462 174.700 -0.014 0.000 1.045 99 T CA 0.408 62.496 62.100 -0.019 0.000 1.015 99 T CB 2.497 71.355 68.868 -0.016 0.000 1.103 99 T HN 0.096 nan 8.240 nan 0.000 0.496 100 E N 1.371 121.567 120.200 -0.007 0.000 2.106 100 E HA -0.129 4.220 4.350 -0.000 0.000 0.192 100 E C 1.429 178.031 176.600 0.005 0.000 0.984 100 E CA 1.642 58.042 56.400 -0.000 0.000 0.806 100 E CB -0.124 29.580 29.700 0.007 0.000 0.750 100 E HN 0.761 nan 8.360 nan 0.000 0.458 101 N N 0.256 118.958 118.700 0.004 0.000 2.268 101 N HA 0.009 4.749 4.740 -0.000 0.000 0.204 101 N C -0.520 174.988 175.510 -0.003 0.000 1.124 101 N CA 0.158 53.212 53.050 0.006 0.000 0.838 101 N CB 0.128 38.620 38.487 0.009 0.000 0.994 101 N HN 0.067 nan 8.380 nan 0.000 0.489 102 K N -0.403 119.992 120.400 -0.009 0.000 3.016 102 K HA -0.189 4.131 4.320 -0.000 0.000 0.262 102 K C 0.387 176.977 176.600 -0.017 0.000 1.043 102 K CA 0.874 57.152 56.287 -0.016 0.000 0.761 102 K CB -1.976 30.515 32.500 -0.015 0.000 1.230 102 K HN 0.560 nan 8.250 nan 0.000 0.485 103 S N -1.560 114.131 115.700 -0.015 0.000 2.522 103 S HA -0.052 4.418 4.470 -0.000 0.000 0.227 103 S C 1.695 176.285 174.600 -0.017 0.000 0.986 103 S CA 0.916 59.107 58.200 -0.015 0.000 0.929 103 S CB 0.721 63.915 63.200 -0.011 0.000 0.769 103 S HN 0.353 nan 8.310 nan 0.000 0.529 104 S N 1.057 116.745 115.700 -0.020 0.000 2.377 104 S HA 0.249 4.719 4.470 -0.000 0.000 0.223 104 S C 1.556 176.143 174.600 -0.022 0.000 1.030 104 S CA 0.522 58.710 58.200 -0.021 0.000 0.970 104 S CB -0.293 62.892 63.200 -0.025 0.000 0.830 104 S HN 0.594 nan 8.310 nan 0.000 0.473 105 L N 0.083 121.291 121.223 -0.025 0.000 2.537 105 L HA 0.395 4.735 4.340 -0.000 0.000 0.224 105 L C 0.922 177.774 176.870 -0.029 0.000 1.065 105 L CA 0.301 55.126 54.840 -0.026 0.000 0.860 105 L CB 0.057 42.099 42.059 -0.028 0.000 1.086 105 L HN 0.507 nan 8.230 nan 0.000 0.482 106 G N -0.148 108.634 108.800 -0.029 0.000 3.225 106 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.686 106 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.686 106 G C 0.480 175.359 174.900 -0.035 0.000 1.105 106 G CA -0.316 44.763 45.100 -0.034 0.000 0.831 106 G HN 0.132 nan 8.290 nan 0.000 0.578 107 A N 2.292 125.092 122.820 -0.032 0.000 1.972 107 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 107 A C 2.328 179.886 177.584 -0.042 0.000 1.169 107 A CA 2.306 54.325 52.037 -0.030 0.000 0.635 107 A CB -0.400 18.587 19.000 -0.022 0.000 0.810 107 A HN 1.652 nan 8.150 nan 0.000 0.446 108 N N 0.814 119.483 118.700 -0.053 0.000 2.381 108 N HA 0.022 4.762 4.740 -0.000 0.000 0.182 108 N C 1.468 176.932 175.510 -0.076 0.000 1.025 108 N CA 1.615 54.624 53.050 -0.070 0.000 0.888 108 N CB -0.679 37.758 38.487 -0.083 0.000 0.965 108 N HN 0.389 nan 8.380 nan 0.000 0.438 109 A N 1.497 124.277 122.820 -0.066 0.000 1.855 109 A HA 0.169 4.489 4.320 -0.000 0.000 0.213 109 A C 2.370 179.924 177.584 -0.050 0.000 1.195 109 A CA 0.655 52.654 52.037 -0.064 0.000 0.610 109 A CB -0.592 18.377 19.000 -0.052 0.000 0.837 109 A HN 0.211 nan 8.150 nan 0.000 0.444 110 I N -0.607 119.940 120.570 -0.039 0.000 2.226 110 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 110 I C 2.460 178.554 176.117 -0.040 0.000 1.100 110 I CA 1.242 62.527 61.300 -0.026 0.000 1.374 110 I CB -0.286 37.703 38.000 -0.018 0.000 1.057 110 I HN 0.361 nan 8.210 nan 0.000 0.413 111 L N 1.206 122.395 121.223 -0.055 0.000 2.093 111 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 111 L C 2.375 179.178 176.870 -0.113 0.000 1.085 111 L CA 2.028 56.819 54.840 -0.081 0.000 0.755 111 L CB -1.057 40.955 42.059 -0.079 0.000 0.904 111 L HN 0.163 nan 8.230 nan 0.000 0.435 112 G N -1.015 107.725 108.800 -0.100 0.000 2.440 112 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 112 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 112 G C 1.486 176.330 174.900 -0.094 0.000 1.154 112 G CA 1.209 46.244 45.100 -0.108 0.000 0.767 112 G HN 0.336 nan 8.290 nan 0.000 0.552 113 V N 0.606 120.482 119.914 -0.064 0.000 2.307 113 V HA -0.156 3.964 4.120 -0.000 0.000 0.245 113 V C 2.969 179.033 176.094 -0.050 0.000 1.045 113 V CA 2.111 64.389 62.300 -0.037 0.000 1.024 113 V CB -0.537 31.282 31.823 -0.006 0.000 0.651 113 V HN 0.464 nan 8.190 nan 0.000 0.449 114 S N -0.227 115.437 115.700 -0.060 0.000 2.370 114 S HA -0.164 4.306 4.470 -0.000 0.000 0.226 114 S C 1.923 176.447 174.600 -0.127 0.000 1.033 114 S CA 1.748 59.908 58.200 -0.067 0.000 1.011 114 S CB -0.336 62.829 63.200 -0.059 0.000 0.852 114 S HN 0.514 nan 8.310 nan 0.000 0.457 115 L N 0.749 121.834 121.223 -0.231 0.000 2.093 115 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 115 L C 2.927 179.671 176.870 -0.211 0.000 1.085 115 L CA 1.131 55.719 54.840 -0.421 0.000 0.755 115 L CB -0.731 40.971 42.059 -0.595 0.000 0.904 115 L HN 0.390 nan 8.230 nan 0.000 0.435 116 A N 0.486 123.236 122.820 -0.116 0.000 1.873 116 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 116 A C 2.225 179.785 177.584 -0.040 0.000 1.186 116 A CA 1.385 53.406 52.037 -0.028 0.000 0.616 116 A CB -0.628 18.370 19.000 -0.004 0.000 0.823 116 A HN 0.311 nan 8.150 nan 0.000 0.442 117 I N -0.852 119.687 120.570 -0.052 0.000 2.163 117 I HA -0.341 3.828 4.170 -0.000 0.000 0.243 117 I C 2.717 178.788 176.117 -0.077 0.000 1.085 117 I CA 1.394 62.654 61.300 -0.067 0.000 1.347 117 I CB -0.437 37.542 38.000 -0.034 0.000 1.044 117 I HN 0.556 nan 8.210 nan 0.000 0.408 118 C N 1.511 120.806 119.300 -0.008 0.000 2.413 118 C HA -0.190 4.270 4.460 -0.000 0.000 0.276 118 C C 2.857 177.878 174.990 0.052 0.000 1.236 118 C CA 1.239 60.324 59.018 0.111 0.000 1.735 118 C CB -0.884 26.984 27.740 0.213 0.000 2.031 118 C HN 0.389 nan 8.230 nan 0.000 0.474 119 K N 0.580 120.988 120.400 0.013 0.000 2.097 119 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 119 K C 2.255 178.589 176.600 -0.444 0.000 1.049 119 K CA 1.555 57.820 56.287 -0.038 0.000 0.933 119 K CB -0.358 32.214 32.500 0.120 0.000 0.717 119 K HN 0.577 nan 8.250 nan 0.000 0.442 120 A N 1.381 123.760 122.820 -0.735 0.000 1.898 120 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 120 A C 2.468 179.588 177.584 -0.773 0.000 1.181 120 A CA 1.827 53.025 52.037 -1.398 0.000 0.620 120 A CB -1.189 17.284 19.000 -0.878 0.000 0.819 120 A HN 0.413 nan 8.150 nan 0.000 0.442 121 G N -0.423 108.087 108.800 -0.484 0.000 2.442 121 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.219 121 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.219 121 G C 1.729 176.192 174.900 -0.727 0.000 1.141 121 G CA 1.522 46.353 45.100 -0.449 0.000 0.763 121 G HN 0.793 nan 8.290 nan 0.000 0.554 122 A N 1.183 123.480 122.820 -0.871 0.000 1.902 122 A HA 0.261 4.581 4.320 -0.000 0.000 0.217 122 A C 2.827 180.185 177.584 -0.377 0.000 1.181 122 A CA 2.306 53.914 52.037 -0.716 0.000 0.623 122 A CB -0.814 17.975 19.000 -0.351 0.000 0.818 122 A HN 0.800 nan 8.150 nan 0.000 0.443 123 A N -0.531 122.085 122.820 -0.340 0.000 1.930 123 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 123 A C 1.949 179.443 177.584 -0.151 0.000 1.175 123 A CA 2.087 54.023 52.037 -0.168 0.000 0.627 123 A CB -0.462 18.494 19.000 -0.074 0.000 0.815 123 A HN 0.494 nan 8.150 nan 0.000 0.443 124 E N 0.194 120.252 120.200 -0.237 0.000 2.118 124 E HA -0.111 4.239 4.350 -0.000 0.000 0.195 124 E C 1.543 178.069 176.600 -0.122 0.000 0.992 124 E CA 1.190 57.497 56.400 -0.156 0.000 0.804 124 E CB -0.323 29.269 29.700 -0.181 0.000 0.741 124 E HN 0.609 nan 8.360 nan 0.000 0.458 125 L N -1.396 119.727 121.223 -0.166 0.000 2.592 125 L HA 0.266 4.606 4.340 -0.000 0.000 0.227 125 L C 1.394 178.213 176.870 -0.086 0.000 1.127 125 L CA 0.291 55.064 54.840 -0.112 0.000 0.884 125 L CB -0.024 41.968 42.059 -0.112 0.000 1.065 125 L HN 0.353 nan 8.230 nan 0.000 0.457 126 G N 1.631 110.377 108.800 -0.091 0.000 2.168 126 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.257 126 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.257 126 G C 0.311 175.170 174.900 -0.069 0.000 0.997 126 G CA 0.765 45.829 45.100 -0.060 0.000 0.708 126 G HN 0.489 nan 8.290 nan 0.000 0.520 127 I N -3.193 117.316 120.570 -0.103 0.000 2.863 127 I HA 0.795 4.965 4.170 -0.000 0.000 0.311 127 I C -2.372 173.643 176.117 -0.170 0.000 1.026 127 I CA -3.259 57.967 61.300 -0.123 0.000 1.077 127 I CB 1.552 39.489 38.000 -0.105 0.000 1.262 127 I HN -0.180 nan 8.210 nan 0.000 0.461 128 P HA 0.105 nan 4.420 nan 0.000 0.272 128 P C 0.465 177.561 177.300 -0.340 0.000 1.230 128 P CA -0.425 62.457 63.100 -0.363 0.000 0.788 128 P CB 0.759 32.006 31.700 -0.755 0.000 0.949 129 L N 2.994 124.114 121.223 -0.172 0.000 2.042 129 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 129 L C 2.121 178.961 176.870 -0.050 0.000 1.076 129 L CA 1.885 56.702 54.840 -0.039 0.000 0.749 129 L CB -1.527 40.555 42.059 0.038 0.000 0.893 129 L HN 0.491 nan 8.230 nan 0.000 0.432 130 Y N -1.337 118.937 120.300 -0.044 0.000 2.145 130 Y HA -0.185 4.365 4.550 0.000 0.000 0.286 130 Y C 2.631 178.509 175.900 -0.037 0.000 1.145 130 Y CA 1.385 59.436 58.100 -0.082 0.000 1.148 130 Y CB -1.197 37.202 38.460 -0.101 0.000 0.981 130 Y HN 0.091 nan 8.280 nan 0.000 0.507 131 R N 0.329 120.596 120.500 -0.389 0.000 2.081 131 R HA -0.202 4.138 4.340 -0.000 0.000 0.235 131 R C 2.397 178.673 176.300 -0.040 0.000 1.131 131 R CA 2.109 58.102 56.100 -0.177 0.000 0.960 131 R CB -1.512 28.586 30.300 -0.337 0.000 0.856 131 R HN 0.741 nan 8.270 nan 0.000 0.436 132 H N -0.403 118.577 119.070 -0.149 0.000 2.353 132 H HA -0.055 4.501 4.556 0.000 0.000 0.300 132 H C 1.894 177.205 175.328 -0.029 0.000 1.090 132 H CA 1.972 57.972 56.048 -0.080 0.000 1.327 132 H CB 0.073 29.783 29.762 -0.086 0.000 1.383 132 H HN 0.241 nan 8.280 nan 0.000 0.508 133 I N 0.754 121.258 120.570 -0.110 0.000 2.315 133 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 133 I C 2.947 179.039 176.117 -0.042 0.000 1.117 133 I CA 0.786 62.011 61.300 -0.126 0.000 1.404 133 I CB -0.305 37.642 38.000 -0.089 0.000 1.071 133 I HN 0.279 nan 8.210 nan 0.000 0.419 134 A N 1.310 124.144 122.820 0.023 0.000 1.865 134 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 134 A C 2.030 179.672 177.584 0.097 0.000 1.191 134 A CA 2.335 54.453 52.037 0.136 0.000 0.623 134 A CB -1.109 17.969 19.000 0.130 0.000 0.826 134 A HN 0.517 nan 8.150 nan 0.000 0.444 135 N N -0.165 118.540 118.700 0.008 0.000 2.223 135 N HA -0.065 4.675 4.740 -0.000 0.000 0.185 135 N C 1.602 177.068 175.510 -0.074 0.000 1.016 135 N CA 1.131 54.167 53.050 -0.024 0.000 0.863 135 N CB -0.283 38.194 38.487 -0.016 0.000 0.983 135 N HN 0.425 nan 8.380 nan 0.000 0.429 136 L N 0.431 121.571 121.223 -0.139 0.000 2.141 136 L HA -0.061 4.279 4.340 -0.000 0.000 0.209 136 L C 2.073 178.897 176.870 -0.078 0.000 1.094 136 L CA 0.662 55.416 54.840 -0.144 0.000 0.763 136 L CB -0.242 41.684 42.059 -0.222 0.000 0.908 136 L HN 0.220 nan 8.230 nan 0.000 0.437 137 A N -1.403 121.393 122.820 -0.040 0.000 2.345 137 A HA 0.053 4.373 4.320 -0.000 0.000 0.225 137 A C 0.746 178.173 177.584 -0.262 0.000 1.243 137 A CA -0.072 51.932 52.037 -0.055 0.000 0.875 137 A CB -0.122 18.958 19.000 0.135 0.000 0.929 137 A HN 0.563 nan 8.150 nan 0.000 0.502 138 N N -1.920 116.673 118.700 -0.179 0.000 2.850 138 N HA -0.168 4.572 4.740 -0.000 0.000 0.249 138 N C -1.142 174.228 175.510 -0.232 0.000 1.060 138 N CA 0.868 53.798 53.050 -0.200 0.000 0.825 138 N CB -1.694 36.666 38.487 -0.212 0.000 1.132 138 N HN 0.571 nan 8.380 nan 0.000 0.564 139 Y N 1.185 121.484 120.300 -0.001 0.000 2.319 139 Y HA 0.159 4.709 4.550 -0.000 0.000 0.328 139 Y C 1.782 177.686 175.900 0.008 0.000 1.133 139 Y CA -0.210 57.895 58.100 0.008 0.000 1.265 139 Y CB 0.655 39.120 38.460 0.009 0.000 1.218 139 Y HN -0.089 nan 8.280 nan 0.000 0.508 140 D N 0.616 121.126 120.400 0.184 0.000 2.277 140 D HA -0.015 4.625 4.640 -0.000 0.000 0.209 140 D C 0.247 176.611 176.300 0.108 0.000 0.970 140 D CA 0.932 54.996 54.000 0.108 0.000 0.874 140 D CB 0.606 41.450 40.800 0.072 0.000 0.982 140 D HN 0.589 nan 8.370 nan 0.000 0.504 141 E N 0.397 120.669 120.200 0.120 0.000 2.320 141 E HA 0.437 4.787 4.350 -0.000 0.000 0.264 141 E C -0.748 175.876 176.600 0.039 0.000 0.923 141 E CA -0.791 55.654 56.400 0.075 0.000 0.796 141 E CB 3.302 33.035 29.700 0.055 0.000 1.262 141 E HN -0.156 nan 8.360 nan 0.000 0.428 142 V N -0.728 119.192 119.914 0.010 0.000 3.001 142 V HA 0.750 4.870 4.120 -0.000 0.000 0.314 142 V C -0.517 175.533 176.094 -0.074 0.000 1.099 142 V CA -0.838 61.429 62.300 -0.055 0.000 0.989 142 V CB 1.930 33.743 31.823 -0.018 0.000 1.040 142 V HN 0.686 nan 8.190 nan 0.000 0.434 143 I N 2.126 122.628 120.570 -0.113 0.000 2.619 143 I HA 0.514 4.684 4.170 -0.000 0.000 0.292 143 I C -0.926 175.142 176.117 -0.081 0.000 1.100 143 I CA -1.011 60.242 61.300 -0.079 0.000 1.043 143 I CB 2.034 39.989 38.000 -0.074 0.000 1.239 143 I HN 0.753 nan 8.210 nan 0.000 0.420 144 L N 8.743 129.960 121.223 -0.011 0.000 2.410 144 L HA 0.376 4.716 4.340 -0.000 0.000 0.273 144 L C -2.108 174.840 176.870 0.130 0.000 1.152 144 L CA -1.460 53.408 54.840 0.046 0.000 0.855 144 L CB 0.161 42.322 42.059 0.170 0.000 1.129 144 L HN 0.383 nan 8.230 nan 0.000 0.463 145 P HA 0.121 nan 4.420 nan 0.000 0.276 145 P C -0.709 176.757 177.300 0.276 0.000 1.244 145 P CA -0.401 62.764 63.100 0.108 0.000 0.801 145 P CB 1.547 33.284 31.700 0.062 0.000 1.006 146 V N 3.989 123.918 119.914 0.024 0.000 2.461 146 V HA 0.216 4.336 4.120 -0.000 0.000 0.275 146 V C -1.696 174.348 176.094 -0.084 0.000 1.047 146 V CA -1.701 60.592 62.300 -0.012 0.000 0.955 146 V CB 0.780 32.422 31.823 -0.302 0.000 0.988 146 V HN 0.593 nan 8.190 nan 0.000 0.471 147 P HA 0.265 nan 4.420 nan 0.000 0.281 147 P C -0.808 176.082 177.300 -0.684 0.000 1.252 147 P CA -0.318 62.504 63.100 -0.464 0.000 0.778 147 P CB 1.354 32.472 31.700 -0.971 0.000 0.895 148 A N 4.757 127.311 122.820 -0.445 0.000 2.736 148 A HA 0.451 4.771 4.320 -0.000 0.000 0.335 148 A C -0.383 177.058 177.584 -0.238 0.000 1.446 148 A CA -0.615 51.231 52.037 -0.319 0.000 1.028 148 A CB -0.916 17.972 19.000 -0.186 0.000 1.154 148 A HN 0.335 nan 8.150 nan 0.000 0.507 149 F N 2.312 122.222 119.950 -0.065 0.000 2.472 149 F HA 0.143 4.670 4.527 -0.000 0.000 0.364 149 F C 1.117 176.910 175.800 -0.012 0.000 1.090 149 F CA -0.420 57.545 58.000 -0.058 0.000 1.188 149 F CB 0.505 39.429 39.000 -0.126 0.000 1.105 149 F HN 0.604 nan 8.300 nan 0.000 0.536 150 N N 3.221 122.041 118.700 0.201 0.000 2.470 150 N HA 0.150 4.889 4.740 -0.000 0.000 0.268 150 N C 0.409 176.011 175.510 0.154 0.000 1.136 150 N CA 0.044 53.180 53.050 0.143 0.000 0.961 150 N CB 1.439 40.003 38.487 0.129 0.000 1.067 150 N HN 0.553 nan 8.380 nan 0.000 0.468 151 V N 2.016 122.027 119.914 0.161 0.000 3.473 151 V HA 0.473 4.593 4.120 -0.000 0.000 0.253 151 V C 0.685 176.873 176.094 0.157 0.000 1.340 151 V CA 0.129 62.532 62.300 0.171 0.000 1.103 151 V CB 0.146 32.089 31.823 0.200 0.000 0.881 151 V HN 0.472 nan 8.190 nan 0.000 0.451 152 I N 1.493 122.161 120.570 0.164 0.000 2.686 152 I HA 0.518 4.688 4.170 -0.000 0.000 0.295 152 I C -1.150 175.091 176.117 0.206 0.000 1.114 152 I CA -0.423 60.957 61.300 0.134 0.000 1.038 152 I CB 2.472 40.465 38.000 -0.013 0.000 1.238 152 I HN 0.191 nan 8.210 nan 0.000 0.420 153 N N 2.509 121.300 118.700 0.152 0.000 2.453 153 N HA 0.808 5.548 4.740 -0.000 0.000 0.290 153 N C -0.426 175.188 175.510 0.173 0.000 1.250 153 N CA -0.478 52.678 53.050 0.176 0.000 0.815 153 N CB 2.823 41.388 38.487 0.129 0.000 1.381 153 N HN 0.824 nan 8.380 nan 0.000 0.510 154 G N -1.685 107.231 108.800 0.192 0.000 2.677 154 G HA2 0.558 4.518 3.960 -0.000 0.000 0.283 154 G HA3 0.558 4.518 3.960 -0.000 0.000 0.283 154 G C -0.093 174.929 174.900 0.202 0.000 1.221 154 G CA 0.249 45.456 45.100 0.177 0.000 0.851 154 G HN 0.830 nan 8.290 nan 0.000 0.504 155 G N -0.541 108.366 108.800 0.179 0.000 2.564 155 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.273 155 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.273 155 G C 1.371 176.391 174.900 0.201 0.000 1.242 155 G CA 1.052 46.280 45.100 0.213 0.000 0.951 155 G HN 1.656 nan 8.290 nan 0.000 0.564 156 S N 0.002 115.833 115.700 0.219 0.000 2.481 156 S HA -0.007 4.463 4.470 -0.000 0.000 0.231 156 S C 1.586 176.149 174.600 -0.061 0.000 0.996 156 S CA 1.759 59.988 58.200 0.048 0.000 0.942 156 S CB -0.223 62.956 63.200 -0.035 0.000 0.768 156 S HN 0.640 nan 8.310 nan 0.000 0.520 157 H N 1.253 120.359 119.070 0.059 0.000 2.563 157 H HA 0.530 5.086 4.556 -0.000 0.000 0.272 157 H C 0.606 175.961 175.328 0.045 0.000 1.005 157 H CA 0.524 56.602 56.048 0.049 0.000 1.171 157 H CB -0.066 29.729 29.762 0.055 0.000 1.351 157 H HN 0.418 nan 8.280 nan 0.000 0.602 158 A N -1.328 121.558 122.820 0.110 0.000 2.483 158 A HA 0.598 4.918 4.320 -0.000 0.000 0.294 158 A C 0.794 178.412 177.584 0.058 0.000 1.077 158 A CA -0.398 51.684 52.037 0.076 0.000 0.633 158 A CB 0.027 19.079 19.000 0.086 0.000 1.318 158 A HN 0.276 nan 8.150 nan 0.000 0.455 159 G N -0.458 108.367 108.800 0.041 0.000 3.229 159 G HA2 0.468 4.428 3.960 -0.000 0.000 0.165 159 G HA3 0.468 4.428 3.960 -0.000 0.000 0.165 159 G C 0.167 175.088 174.900 0.034 0.000 1.753 159 G CA 0.663 45.784 45.100 0.035 0.000 1.054 159 G HN 1.550 nan 8.290 nan 0.000 0.544 160 N N -1.419 117.294 118.700 0.021 0.000 6.750 160 N HA -0.158 4.582 4.740 -0.000 0.000 0.412 160 N C 0.336 175.859 175.510 0.022 0.000 0.937 160 N CA 1.110 54.168 53.050 0.013 0.000 1.334 160 N CB -0.518 37.965 38.487 -0.007 0.000 0.815 160 N HN 0.571 nan 8.380 nan 0.000 0.330 161 K N 0.109 120.519 120.400 0.015 0.000 2.387 161 K HA 0.348 4.668 4.320 -0.000 0.000 0.203 161 K C -0.026 176.583 176.600 0.016 0.000 1.030 161 K CA -0.135 56.162 56.287 0.016 0.000 1.099 161 K CB 0.417 32.925 32.500 0.013 0.000 0.863 161 K HN 0.275 nan 8.250 nan 0.000 0.529 162 L N 1.489 122.727 121.223 0.025 0.000 2.477 162 L HA 0.026 4.366 4.340 -0.000 0.000 0.272 162 L C 1.382 178.286 176.870 0.057 0.000 1.157 162 L CA -0.294 54.578 54.840 0.054 0.000 0.889 162 L CB 0.904 43.013 42.059 0.084 0.000 1.158 162 L HN 0.214 nan 8.230 nan 0.000 0.473 163 A N 5.201 128.026 122.820 0.008 0.000 1.861 163 A HA 0.078 4.398 4.320 -0.000 0.000 0.212 163 A C 1.105 178.664 177.584 -0.042 0.000 1.199 163 A CA 0.464 52.402 52.037 -0.165 0.000 0.613 163 A CB -0.045 18.701 19.000 -0.423 0.000 0.846 163 A HN 0.629 nan 8.150 nan 0.000 0.446 164 M N 0.983 120.647 119.600 0.106 0.000 2.252 164 M HA 0.024 4.504 4.480 -0.000 0.000 0.348 164 M C 1.044 177.411 176.300 0.112 0.000 1.334 164 M CA 0.282 55.656 55.300 0.123 0.000 1.071 164 M CB 0.225 32.794 32.600 -0.052 0.000 1.763 164 M HN 0.657 nan 8.290 nan 0.000 0.452 165 Q N 2.686 122.513 119.800 0.045 0.000 2.049 165 Q HA -0.042 4.298 4.340 -0.000 0.000 0.198 165 Q C -0.317 175.648 176.000 -0.057 0.000 0.971 165 Q CA 1.276 57.080 55.803 0.002 0.000 0.833 165 Q CB 0.578 29.245 28.738 -0.119 0.000 0.896 165 Q HN 0.760 nan 8.270 nan 0.000 0.434 166 E N -0.932 119.145 120.200 -0.204 0.000 2.312 166 E HA 0.431 4.781 4.350 -0.000 0.000 0.267 166 E C -1.639 174.694 176.600 -0.445 0.000 0.894 166 E CA -0.641 55.662 56.400 -0.161 0.000 0.773 166 E CB 1.780 31.402 29.700 -0.130 0.000 1.241 166 E HN 0.035 nan 8.360 nan 0.000 0.432 167 F N 1.701 121.631 119.950 -0.034 0.000 2.562 167 F HA 0.452 4.979 4.527 -0.000 0.000 0.319 167 F C -0.314 175.475 175.800 -0.018 0.000 1.154 167 F CA -0.531 57.440 58.000 -0.049 0.000 0.931 167 F CB 1.271 40.228 39.000 -0.072 0.000 1.198 167 F HN 0.189 nan 8.300 nan 0.000 0.444 168 M N 4.844 124.492 119.600 0.081 0.000 2.644 168 M HA 0.677 5.157 4.480 -0.000 0.000 0.304 168 M C -0.871 175.467 176.300 0.064 0.000 1.215 168 M CA -0.971 54.372 55.300 0.072 0.000 0.871 168 M CB 3.008 35.611 32.600 0.005 0.000 1.740 168 M HN 0.486 nan 8.290 nan 0.000 0.464 169 I N 0.005 120.631 120.570 0.094 0.000 2.404 169 I HA 0.690 4.860 4.170 -0.000 0.000 0.293 169 I C -1.594 174.528 176.117 0.008 0.000 0.992 169 I CA -0.983 60.363 61.300 0.076 0.000 1.149 169 I CB 1.313 39.393 38.000 0.134 0.000 1.315 169 I HN 0.463 nan 8.210 nan 0.000 0.446 170 L N 7.373 128.548 121.223 -0.080 0.000 2.316 170 L HA 0.502 4.842 4.340 -0.000 0.000 0.280 170 L C -2.267 174.509 176.870 -0.157 0.000 1.006 170 L CA -1.258 53.455 54.840 -0.211 0.000 0.836 170 L CB 1.571 43.402 42.059 -0.380 0.000 1.221 170 L HN 0.435 nan 8.230 nan 0.000 0.418 171 P HA 0.056 nan 4.420 nan 0.000 0.238 171 P C 1.069 178.367 177.300 -0.002 0.000 1.714 171 P CA 0.044 63.105 63.100 -0.065 0.000 0.908 171 P CB -0.135 31.518 31.700 -0.077 0.000 1.893 172 T N -3.982 110.527 114.554 -0.076 0.000 2.849 172 T HA -0.147 4.203 4.350 -0.000 0.000 0.270 172 T C 1.948 176.697 174.700 0.081 0.000 1.066 172 T CA 1.479 63.550 62.100 -0.048 0.000 1.130 172 T CB -0.942 67.871 68.868 -0.093 0.000 0.864 172 T HN 0.242 nan 8.240 nan 0.000 0.481 173 G N 0.904 109.743 108.800 0.066 0.000 2.920 173 G HA2 0.483 4.443 3.960 -0.000 0.000 0.208 173 G HA3 0.483 4.443 3.960 -0.000 0.000 0.208 173 G C 0.548 175.500 174.900 0.087 0.000 1.159 173 G CA 0.042 45.190 45.100 0.080 0.000 0.784 173 G HN 0.870 nan 8.290 nan 0.000 0.535 174 A N -0.541 122.351 122.820 0.120 0.000 2.332 174 A HA 0.553 4.873 4.320 -0.000 0.000 0.258 174 A C 1.392 179.039 177.584 0.106 0.000 1.087 174 A CA 0.384 52.418 52.037 -0.006 0.000 0.802 174 A CB 0.595 19.454 19.000 -0.234 0.000 1.042 174 A HN 0.107 nan 8.150 nan 0.000 0.489 175 T N 0.409 114.924 114.554 -0.066 0.000 3.040 175 T HA 0.196 4.546 4.350 -0.000 0.000 0.252 175 T C 0.671 175.321 174.700 -0.083 0.000 1.064 175 T CA 1.000 63.120 62.100 0.032 0.000 1.110 175 T CB -0.206 68.667 68.868 0.007 0.000 0.921 175 T HN 0.988 nan 8.240 nan 0.000 0.480 176 S N -0.637 114.770 115.700 -0.488 0.000 2.685 176 S HA 0.578 5.048 4.470 -0.000 0.000 0.282 176 S C 0.211 174.212 174.600 -0.998 0.000 1.159 176 S CA -0.874 56.998 58.200 -0.547 0.000 0.833 176 S CB 0.908 63.989 63.200 -0.200 0.000 1.151 176 S HN -0.010 nan 8.310 nan 0.000 0.485 177 F N 1.462 121.022 119.950 -0.650 0.000 2.206 177 F HA 0.022 4.549 4.527 0.000 0.000 0.298 177 F C 2.532 178.157 175.800 -0.291 0.000 1.090 177 F CA 2.098 59.832 58.000 -0.443 0.000 1.323 177 F CB -0.701 38.227 39.000 -0.119 0.000 1.028 177 F HN 0.711 nan 8.300 nan 0.000 0.492 178 T N -0.216 114.281 114.554 -0.095 0.000 2.652 178 T HA -0.299 4.051 4.350 -0.000 0.000 0.267 178 T C 1.846 176.415 174.700 -0.218 0.000 1.039 178 T CA 1.899 63.944 62.100 -0.091 0.000 1.153 178 T CB -0.411 68.433 68.868 -0.040 0.000 0.863 178 T HN 0.431 nan 8.240 nan 0.000 0.428 179 E N 0.652 120.685 120.200 -0.278 0.000 2.110 179 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 179 E C 2.313 178.688 176.600 -0.375 0.000 0.988 179 E CA 0.980 57.209 56.400 -0.285 0.000 0.804 179 E CB -0.225 29.316 29.700 -0.265 0.000 0.745 179 E HN 0.481 nan 8.360 nan 0.000 0.458 180 A N 0.697 123.196 122.820 -0.535 0.000 1.933 180 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 180 A C 2.123 179.492 177.584 -0.357 0.000 1.175 180 A CA 1.445 53.188 52.037 -0.491 0.000 0.628 180 A CB -0.340 18.257 19.000 -0.671 0.000 0.814 180 A HN 0.274 nan 8.150 nan 0.000 0.444 181 M N -0.692 118.652 119.600 -0.426 0.000 2.132 181 M HA -0.077 4.403 4.480 -0.000 0.000 0.263 181 M C 2.158 178.320 176.300 -0.229 0.000 1.065 181 M CA 1.916 57.050 55.300 -0.277 0.000 1.122 181 M CB -1.230 31.252 32.600 -0.197 0.000 1.365 181 M HN 0.628 nan 8.290 nan 0.000 0.411 182 R N 0.582 120.966 120.500 -0.194 0.000 2.080 182 R HA -0.095 4.245 4.340 -0.000 0.000 0.236 182 R C 2.065 178.282 176.300 -0.137 0.000 1.137 182 R CA 1.922 57.947 56.100 -0.124 0.000 0.943 182 R CB -0.467 29.779 30.300 -0.091 0.000 0.846 182 R HN 0.281 nan 8.270 nan 0.000 0.431 183 M N -0.052 119.382 119.600 -0.277 0.000 2.067 183 M HA -0.029 4.451 4.480 -0.000 0.000 0.260 183 M C 2.357 178.541 176.300 -0.194 0.000 1.069 183 M CA 2.049 57.105 55.300 -0.406 0.000 1.117 183 M CB -0.638 31.546 32.600 -0.694 0.000 1.334 183 M HN 0.531 nan 8.290 nan 0.000 0.407 184 G N 0.027 108.695 108.800 -0.220 0.000 2.446 184 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 184 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 184 G C 1.582 176.137 174.900 -0.575 0.000 1.168 184 G CA 1.787 46.604 45.100 -0.471 0.000 0.771 184 G HN 0.551 nan 8.290 nan 0.000 0.551 185 T N -0.893 113.384 114.554 -0.462 0.000 2.812 185 T HA 0.008 4.358 4.350 -0.000 0.000 0.264 185 T C 2.010 176.680 174.700 -0.050 0.000 1.042 185 T CA 1.550 63.459 62.100 -0.318 0.000 1.140 185 T CB -0.332 68.421 68.868 -0.192 0.000 0.870 185 T HN 0.450 nan 8.240 nan 0.000 0.445 186 E N 0.783 121.016 120.200 0.055 0.000 2.085 186 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 186 E C 2.395 179.131 176.600 0.228 0.000 0.994 186 E CA 1.312 57.819 56.400 0.178 0.000 0.801 186 E CB -0.362 29.498 29.700 0.267 0.000 0.743 186 E HN 0.359 nan 8.360 nan 0.000 0.453 187 V N 0.642 120.673 119.914 0.195 0.000 2.358 187 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 187 V C 2.021 178.204 176.094 0.148 0.000 1.047 187 V CA 1.747 64.170 62.300 0.205 0.000 1.035 187 V CB -0.564 31.348 31.823 0.148 0.000 0.658 187 V HN 0.298 nan 8.190 nan 0.000 0.452 188 Y N 1.183 121.427 120.300 -0.093 0.000 2.128 188 Y HA -0.333 4.217 4.550 0.000 0.000 0.284 188 Y C 2.560 178.439 175.900 -0.036 0.000 1.154 188 Y CA 2.391 60.420 58.100 -0.118 0.000 1.149 188 Y CB -0.476 37.751 38.460 -0.388 0.000 0.976 188 Y HN 0.432 nan 8.280 nan 0.000 0.505 189 H N -2.620 116.528 119.070 0.131 0.000 2.423 189 H HA -0.091 4.465 4.556 -0.000 0.000 0.297 189 H C 1.853 177.122 175.328 -0.100 0.000 1.075 189 H CA 1.604 57.646 56.048 -0.009 0.000 1.342 189 H CB -0.160 29.584 29.762 -0.029 0.000 1.395 189 H HN 0.498 nan 8.280 nan 0.000 0.530 190 H N -0.730 118.391 119.070 0.085 0.000 2.428 190 H HA -0.082 4.474 4.556 -0.000 0.000 0.296 190 H C 1.992 177.290 175.328 -0.050 0.000 1.062 190 H CA 0.778 56.837 56.048 0.019 0.000 1.350 190 H CB 0.243 30.023 29.762 0.030 0.000 1.403 190 H HN 0.170 nan 8.280 nan 0.000 0.533 191 L N 1.204 122.452 121.223 0.041 0.000 2.093 191 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 191 L C 2.158 178.842 176.870 -0.311 0.000 1.085 191 L CA 1.693 56.483 54.840 -0.084 0.000 0.755 191 L CB -0.368 41.669 42.059 -0.036 0.000 0.904 191 L HN 0.065 nan 8.230 nan 0.000 0.435 192 K N -0.499 119.643 120.400 -0.430 0.000 2.057 192 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 192 K C 1.958 178.368 176.600 -0.316 0.000 1.050 192 K CA 1.271 57.165 56.287 -0.654 0.000 0.935 192 K CB -0.200 32.058 32.500 -0.402 0.000 0.715 192 K HN 0.435 nan 8.250 nan 0.000 0.439 193 A N 0.708 123.440 122.820 -0.146 0.000 1.972 193 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 193 A C 2.186 179.735 177.584 -0.059 0.000 1.169 193 A CA 1.454 53.449 52.037 -0.069 0.000 0.635 193 A CB -0.414 18.583 19.000 -0.005 0.000 0.810 193 A HN 0.183 nan 8.150 nan 0.000 0.446 194 V N -0.044 119.834 119.914 -0.059 0.000 2.379 194 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 194 V C 2.386 178.476 176.094 -0.007 0.000 1.044 194 V CA 1.746 64.027 62.300 -0.031 0.000 1.036 194 V CB -0.580 31.233 31.823 -0.015 0.000 0.664 194 V HN 0.560 nan 8.190 nan 0.000 0.453 195 I N 0.778 121.310 120.570 -0.064 0.000 2.226 195 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 195 I C 2.714 178.891 176.117 0.101 0.000 1.100 195 I CA 1.706 63.034 61.300 0.046 0.000 1.374 195 I CB -0.497 37.296 38.000 -0.345 0.000 1.057 195 I HN 0.353 nan 8.210 nan 0.000 0.413 196 K N 2.255 122.618 120.400 -0.062 0.000 2.097 196 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 196 K C 1.921 178.514 176.600 -0.012 0.000 1.049 196 K CA 1.876 58.144 56.287 -0.032 0.000 0.933 196 K CB -0.404 32.056 32.500 -0.066 0.000 0.717 196 K HN 0.273 nan 8.250 nan 0.000 0.442 197 A N 1.733 124.534 122.820 -0.032 0.000 1.872 197 A HA -0.029 4.291 4.320 -0.000 0.000 0.214 197 A C 2.322 179.838 177.584 -0.114 0.000 1.187 197 A CA 1.117 53.118 52.037 -0.059 0.000 0.614 197 A CB -0.385 18.580 19.000 -0.058 0.000 0.826 197 A HN 0.373 nan 8.150 nan 0.000 0.442 198 R N -2.165 118.233 120.500 -0.170 0.000 2.153 198 R HA 0.028 4.368 4.340 -0.000 0.000 0.218 198 R C 0.476 176.333 176.300 -0.740 0.000 1.072 198 R CA 1.278 57.079 56.100 -0.498 0.000 0.990 198 R CB -0.094 29.767 30.300 -0.732 0.000 0.889 198 R HN 0.616 nan 8.270 nan 0.000 0.452 199 F N -1.231 118.675 119.950 -0.075 0.000 2.798 199 F HA 0.367 4.894 4.527 -0.000 0.000 0.328 199 F C 0.726 176.493 175.800 -0.055 0.000 1.098 199 F CA 0.161 58.124 58.000 -0.063 0.000 1.172 199 F CB 1.067 40.025 39.000 -0.070 0.000 1.072 199 F HN 0.027 nan 8.300 nan 0.000 0.555 200 G N 1.044 109.894 108.800 0.083 0.000 2.699 200 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.686 200 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.686 200 G C 0.113 175.032 174.900 0.032 0.000 1.301 200 G CA -0.406 44.718 45.100 0.039 0.000 0.816 200 G HN 0.168 nan 8.290 nan 0.000 0.595 201 L N 0.193 121.423 121.223 0.011 0.000 2.127 201 L HA 0.022 4.362 4.340 -0.000 0.000 0.211 201 L C 2.282 179.161 176.870 0.016 0.000 1.089 201 L CA 2.900 57.743 54.840 0.004 0.000 0.757 201 L CB -0.460 41.602 42.059 0.005 0.000 0.899 201 L HN 0.666 nan 8.230 nan 0.000 0.434 202 D N -0.293 120.122 120.400 0.025 0.000 2.218 202 D HA -0.109 4.531 4.640 -0.000 0.000 0.204 202 D C 1.964 178.283 176.300 0.031 0.000 0.976 202 D CA 1.270 55.289 54.000 0.031 0.000 0.853 202 D CB 0.113 40.932 40.800 0.032 0.000 0.939 202 D HN 0.508 nan 8.370 nan 0.000 0.481 203 A N -0.274 122.560 122.820 0.023 0.000 2.235 203 A HA -0.004 4.316 4.320 -0.000 0.000 0.208 203 A C 2.021 179.588 177.584 -0.028 0.000 1.172 203 A CA 0.736 52.765 52.037 -0.013 0.000 0.786 203 A CB -0.163 18.818 19.000 -0.032 0.000 0.804 203 A HN 0.074 nan 8.150 nan 0.000 0.479 204 T N 0.548 115.099 114.554 -0.005 0.000 3.088 204 T HA 0.343 4.693 4.350 -0.000 0.000 0.259 204 T C 1.118 175.962 174.700 0.241 0.000 1.122 204 T CA 0.542 62.656 62.100 0.024 0.000 1.095 204 T CB -0.266 68.592 68.868 -0.016 0.000 0.930 204 T HN 0.562 nan 8.240 nan 0.000 0.508 205 A N 1.945 124.861 122.820 0.160 0.000 2.466 205 A HA 0.479 4.799 4.320 -0.000 0.000 0.238 205 A C 0.528 178.220 177.584 0.181 0.000 1.074 205 A CA -0.451 51.674 52.037 0.146 0.000 0.774 205 A CB 0.088 19.140 19.000 0.087 0.000 1.015 205 A HN 0.388 nan 8.150 nan 0.000 0.498 206 V N -0.262 119.719 119.914 0.111 0.000 2.994 206 V HA 0.941 5.061 4.120 -0.000 0.000 0.318 206 V C 0.567 176.681 176.094 0.033 0.000 1.085 206 V CA -0.090 62.236 62.300 0.043 0.000 0.998 206 V CB 1.259 33.073 31.823 -0.016 0.000 1.063 206 V HN 1.323 nan 8.190 nan 0.000 0.447 207 G N 0.314 109.124 108.800 0.018 0.000 2.583 207 G HA2 0.391 4.351 3.960 -0.000 0.000 0.280 207 G HA3 0.391 4.351 3.960 -0.000 0.000 0.280 207 G C 0.075 174.991 174.900 0.027 0.000 1.376 207 G CA 0.007 45.127 45.100 0.034 0.000 1.043 207 G HN 0.740 nan 8.290 nan 0.000 0.538 208 D N -0.153 120.268 120.400 0.035 0.000 2.172 208 D HA -0.105 4.535 4.640 -0.000 0.000 0.196 208 D C 1.883 178.191 176.300 0.014 0.000 0.999 208 D CA 1.376 55.388 54.000 0.020 0.000 0.856 208 D CB 0.128 40.940 40.800 0.021 0.000 0.934 208 D HN 0.522 nan 8.370 nan 0.000 0.453 209 E N -1.169 119.052 120.200 0.035 0.000 2.463 209 E HA 0.331 4.681 4.350 -0.000 0.000 0.193 209 E C 1.266 177.896 176.600 0.050 0.000 1.041 209 E CA 0.406 56.848 56.400 0.071 0.000 0.879 209 E CB 0.566 30.355 29.700 0.149 0.000 0.997 209 E HN 0.249 nan 8.360 nan 0.000 0.478 210 G N 0.189 108.989 108.800 0.000 0.000 2.176 210 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.253 210 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.253 210 G C 0.547 175.367 174.900 -0.133 0.000 0.979 210 G CA -0.178 44.888 45.100 -0.057 0.000 0.641 210 G HN 0.524 nan 8.290 nan 0.000 0.530 211 G N -0.660 108.075 108.800 -0.109 0.000 2.477 211 G HA2 0.679 4.639 3.960 -0.000 0.000 0.304 211 G HA3 0.679 4.639 3.960 -0.000 0.000 0.304 211 G C -0.077 174.654 174.900 -0.282 0.000 1.175 211 G CA -0.858 44.120 45.100 -0.204 0.000 0.907 211 G HN 0.235 nan 8.290 nan 0.000 0.509 212 F N -0.301 119.668 119.950 0.031 0.000 2.368 212 F HA 0.559 5.086 4.527 -0.000 0.000 0.315 212 F C 0.857 176.624 175.800 -0.056 0.000 1.145 212 F CA -0.364 57.609 58.000 -0.046 0.000 1.095 212 F CB 1.718 40.638 39.000 -0.135 0.000 1.286 212 F HN 0.503 nan 8.300 nan 0.000 0.530 213 A N 1.344 124.234 122.820 0.116 0.000 3.453 213 A HA 0.530 4.850 4.320 -0.000 0.000 0.262 213 A C -2.798 174.729 177.584 -0.094 0.000 1.026 213 A CA -1.223 50.820 52.037 0.010 0.000 0.938 213 A CB -0.675 18.350 19.000 0.042 0.000 1.246 213 A HN 0.398 nan 8.150 nan 0.000 0.546 214 P HA 0.054 nan 4.420 nan 0.000 0.270 214 P C 0.108 177.205 177.300 -0.338 0.000 1.223 214 P CA -0.052 62.757 63.100 -0.485 0.000 0.785 214 P CB 0.384 31.344 31.700 -1.233 0.000 0.923 215 N N 1.295 119.874 118.700 -0.201 0.000 2.892 215 N HA 0.085 4.825 4.740 -0.000 0.000 0.300 215 N C -0.532 174.975 175.510 -0.005 0.000 1.211 215 N CA 0.014 53.037 53.050 -0.045 0.000 1.158 215 N CB -1.034 37.479 38.487 0.044 0.000 1.455 215 N HN 0.277 nan 8.380 nan 0.000 0.524 216 I N 2.528 123.041 120.570 -0.094 0.000 2.441 216 I HA 0.001 4.171 4.170 -0.000 0.000 0.287 216 I C 1.370 177.485 176.117 -0.003 0.000 1.049 216 I CA -0.494 60.783 61.300 -0.037 0.000 1.381 216 I CB 1.243 39.150 38.000 -0.154 0.000 1.409 216 I HN 0.391 nan 8.210 nan 0.000 0.523 217 L N 4.949 126.191 121.223 0.031 0.000 2.131 217 L HA -0.021 4.319 4.340 -0.000 0.000 0.206 217 L C 0.362 177.240 176.870 0.013 0.000 1.087 217 L CA 0.741 55.596 54.840 0.024 0.000 0.767 217 L CB -0.610 41.470 42.059 0.034 0.000 0.917 217 L HN 0.762 nan 8.230 nan 0.000 0.441 218 N N -2.873 115.830 118.700 0.005 0.000 2.357 218 N HA 0.168 4.908 4.740 -0.000 0.000 0.284 218 N C 0.007 175.502 175.510 -0.025 0.000 1.236 218 N CA -0.769 52.292 53.050 0.018 0.000 0.774 218 N CB 0.325 38.843 38.487 0.053 0.000 1.534 218 N HN -0.206 nan 8.380 nan 0.000 0.478 219 N N 0.698 119.422 118.700 0.041 0.000 2.094 219 N HA -0.253 4.487 4.740 -0.000 0.000 0.191 219 N C 1.011 176.385 175.510 -0.227 0.000 1.023 219 N CA 1.243 54.301 53.050 0.013 0.000 0.857 219 N CB -0.105 38.546 38.487 0.272 0.000 1.013 219 N HN 0.687 nan 8.380 nan 0.000 0.426 220 K N 1.079 121.425 120.400 -0.090 0.000 2.147 220 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 220 K C 0.901 177.382 176.600 -0.198 0.000 1.049 220 K CA 1.239 57.436 56.287 -0.150 0.000 0.936 220 K CB 0.094 32.710 32.500 0.193 0.000 0.722 220 K HN 0.016 nan 8.250 nan 0.000 0.446 221 D N 0.523 120.846 120.400 -0.130 0.000 2.144 221 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 221 D C 1.765 177.924 176.300 -0.236 0.000 0.984 221 D CA 1.223 55.157 54.000 -0.110 0.000 0.834 221 D CB -0.157 40.620 40.800 -0.038 0.000 0.955 221 D HN 0.335 nan 8.370 nan 0.000 0.465 222 A N 0.838 123.402 122.820 -0.427 0.000 1.865 222 A HA -0.155 4.164 4.320 -0.000 0.000 0.217 222 A C 2.412 179.634 177.584 -0.603 0.000 1.191 222 A CA 1.084 52.715 52.037 -0.677 0.000 0.623 222 A CB -0.887 17.252 19.000 -1.436 0.000 0.826 222 A HN 0.211 nan 8.150 nan 0.000 0.444 223 L N -0.492 120.319 121.223 -0.686 0.000 2.046 223 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 223 L C 2.198 178.761 176.870 -0.512 0.000 1.077 223 L CA 1.603 55.986 54.840 -0.761 0.000 0.747 223 L CB -0.683 40.453 42.059 -1.540 0.000 0.896 223 L HN 0.385 nan 8.230 nan 0.000 0.432 224 D N -0.109 120.099 120.400 -0.321 0.000 2.144 224 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 224 D C 2.169 178.450 176.300 -0.031 0.000 0.984 224 D CA 1.069 55.059 54.000 -0.017 0.000 0.834 224 D CB 0.056 40.895 40.800 0.065 0.000 0.955 224 D HN 0.137 nan 8.370 nan 0.000 0.465 225 L N 1.285 122.458 121.223 -0.084 0.000 2.017 225 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 225 L C 2.313 179.155 176.870 -0.046 0.000 1.073 225 L CA 1.228 56.040 54.840 -0.047 0.000 0.745 225 L CB -0.586 41.436 42.059 -0.062 0.000 0.894 225 L HN -0.003 nan 8.230 nan 0.000 0.432 226 I N -1.224 119.295 120.570 -0.084 0.000 2.179 226 I HA -0.323 3.847 4.170 -0.000 0.000 0.242 226 I C 2.521 178.642 176.117 0.006 0.000 1.088 226 I CA 1.009 62.288 61.300 -0.035 0.000 1.357 226 I CB -0.411 37.559 38.000 -0.049 0.000 1.051 226 I HN 0.367 nan 8.210 nan 0.000 0.409 227 Q N 0.397 120.206 119.800 0.014 0.000 2.077 227 Q HA -0.304 4.036 4.340 -0.000 0.000 0.206 227 Q C 2.080 178.104 176.000 0.040 0.000 0.989 227 Q CA 1.972 57.817 55.803 0.070 0.000 0.853 227 Q CB -0.390 28.440 28.738 0.154 0.000 0.907 227 Q HN 0.593 nan 8.270 nan 0.000 0.418 228 E N 0.154 120.366 120.200 0.021 0.000 2.051 228 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 228 E C 1.928 178.514 176.600 -0.024 0.000 0.991 228 E CA 1.036 57.434 56.400 -0.004 0.000 0.799 228 E CB -0.033 29.663 29.700 -0.006 0.000 0.748 228 E HN 0.308 nan 8.360 nan 0.000 0.449 229 A N 1.117 123.934 122.820 -0.005 0.000 1.883 229 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 229 A C 2.195 179.780 177.584 0.002 0.000 1.186 229 A CA 1.586 53.628 52.037 0.009 0.000 0.624 229 A CB -0.733 18.293 19.000 0.044 0.000 0.822 229 A HN 0.370 nan 8.150 nan 0.000 0.444 230 I N -0.433 120.157 120.570 0.034 0.000 2.286 230 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 230 I C 2.605 178.723 176.117 0.002 0.000 1.115 230 I CA 1.693 63.032 61.300 0.066 0.000 1.392 230 I CB -0.259 37.792 38.000 0.085 0.000 1.065 230 I HN 0.354 nan 8.210 nan 0.000 0.418 231 K N 1.663 122.042 120.400 -0.035 0.000 2.001 231 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 231 K C 2.105 178.605 176.600 -0.167 0.000 1.048 231 K CA 1.670 57.913 56.287 -0.074 0.000 0.932 231 K CB -0.056 32.415 32.500 -0.049 0.000 0.715 231 K HN 0.014 nan 8.250 nan 0.000 0.437 232 K N 0.743 121.003 120.400 -0.233 0.000 2.074 232 K HA -0.082 4.238 4.320 -0.000 0.000 0.209 232 K C 1.965 178.170 176.600 -0.658 0.000 1.048 232 K CA 1.656 57.680 56.287 -0.438 0.000 0.926 232 K CB -0.588 31.593 32.500 -0.532 0.000 0.713 232 K HN 0.337 nan 8.250 nan 0.000 0.444 233 A N -0.560 121.942 122.820 -0.531 0.000 2.067 233 A HA 0.142 4.462 4.320 -0.000 0.000 0.219 233 A C 1.397 178.706 177.584 -0.458 0.000 1.158 233 A CA 1.253 53.117 52.037 -0.288 0.000 0.661 233 A CB -0.594 18.492 19.000 0.143 0.000 0.801 233 A HN 0.401 nan 8.150 nan 0.000 0.452 234 G N -2.793 105.786 108.800 -0.369 0.000 2.204 234 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 234 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 234 G C 0.028 174.654 174.900 -0.457 0.000 1.062 234 G CA 0.473 45.343 45.100 -0.384 0.000 0.798 234 G HN 0.516 nan 8.290 nan 0.000 0.496 235 Y N 0.174 120.468 120.300 -0.010 0.000 2.682 235 Y HA 0.320 4.870 4.550 -0.000 0.000 0.251 235 Y C 1.632 177.539 175.900 0.012 0.000 1.172 235 Y CA -0.364 57.739 58.100 0.006 0.000 1.186 235 Y CB 0.188 38.656 38.460 0.013 0.000 1.216 235 Y HN 0.189 nan 8.280 nan 0.000 0.540 236 T N 0.789 115.408 114.554 0.108 0.000 2.866 236 T HA 0.306 4.656 4.350 -0.000 0.000 0.293 236 T C 1.308 176.060 174.700 0.087 0.000 1.005 236 T CA 1.752 63.902 62.100 0.083 0.000 1.162 236 T CB 0.210 69.103 68.868 0.042 0.000 0.968 236 T HN 0.786 nan 8.240 nan 0.000 0.530 237 G N 3.702 112.554 108.800 0.085 0.000 2.345 237 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 237 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 237 G C 0.988 175.936 174.900 0.080 0.000 1.058 237 G CA 0.286 45.432 45.100 0.075 0.000 0.632 237 G HN 0.636 nan 8.290 nan 0.000 0.508 238 K N 0.029 120.491 120.400 0.102 0.000 2.361 238 K HA 0.440 4.760 4.320 -0.000 0.000 0.196 238 K C 0.678 177.304 176.600 0.043 0.000 1.039 238 K CA 0.425 56.760 56.287 0.081 0.000 1.001 238 K CB 0.525 33.090 32.500 0.109 0.000 0.795 238 K HN 0.443 nan 8.250 nan 0.000 0.495 239 I N 1.468 122.076 120.570 0.062 0.000 2.465 239 I HA 0.182 4.351 4.170 -0.000 0.000 0.291 239 I C -0.297 175.845 176.117 0.042 0.000 1.014 239 I CA -0.656 60.666 61.300 0.036 0.000 1.093 239 I CB 2.000 40.038 38.000 0.063 0.000 1.267 239 I HN 0.004 nan 8.210 nan 0.000 0.431 240 E N 5.605 125.809 120.200 0.008 0.000 2.316 240 E HA 0.663 5.013 4.350 -0.000 0.000 0.258 240 E C -1.068 175.538 176.600 0.010 0.000 0.952 240 E CA -0.966 55.446 56.400 0.020 0.000 0.818 240 E CB 2.934 32.638 29.700 0.007 0.000 1.260 240 E HN 0.380 nan 8.360 nan 0.000 0.416 241 I N 0.349 120.937 120.570 0.031 0.000 2.603 241 I HA 0.524 4.694 4.170 -0.000 0.000 0.300 241 I C 0.170 176.287 176.117 0.000 0.000 1.017 241 I CA -0.656 60.659 61.300 0.024 0.000 1.098 241 I CB 2.059 40.087 38.000 0.047 0.000 1.279 241 I HN 0.506 nan 8.210 nan 0.000 0.437 242 G N 4.855 113.640 108.800 -0.024 0.000 2.569 242 G HA2 0.864 4.824 3.960 -0.000 0.000 0.300 242 G HA3 0.864 4.824 3.960 -0.000 0.000 0.300 242 G C -1.163 173.667 174.900 -0.117 0.000 1.269 242 G CA -0.635 44.430 45.100 -0.059 0.000 0.959 242 G HN 0.446 nan 8.290 nan 0.000 0.478 243 M N 0.322 119.814 119.600 -0.180 0.000 2.575 243 M HA 0.373 4.853 4.480 -0.000 0.000 0.284 243 M C -1.986 174.148 176.300 -0.277 0.000 1.253 243 M CA -0.771 54.331 55.300 -0.329 0.000 0.861 243 M CB 3.142 35.508 32.600 -0.390 0.000 1.733 243 M HN 0.508 nan 8.290 nan 0.000 0.462 244 D N 0.979 121.188 120.400 -0.317 0.000 2.389 244 D HA 0.386 5.026 4.640 -0.000 0.000 0.256 244 D C 0.028 176.206 176.300 -0.203 0.000 1.239 244 D CA -0.391 53.481 54.000 -0.213 0.000 0.925 244 D CB 1.410 42.114 40.800 -0.159 0.000 1.145 244 D HN 0.313 nan 8.370 nan 0.000 0.542 245 V N 3.135 122.941 119.914 -0.180 0.000 2.427 245 V HA -0.028 4.092 4.120 -0.000 0.000 0.248 245 V C 1.802 177.940 176.094 0.073 0.000 1.051 245 V CA 1.143 63.425 62.300 -0.029 0.000 1.048 245 V CB -1.085 30.688 31.823 -0.083 0.000 0.666 245 V HN 0.899 nan 8.190 nan 0.000 0.456 246 A N -0.087 122.703 122.820 -0.050 0.000 2.783 246 A HA -0.258 4.062 4.320 -0.000 0.000 0.292 246 A C 1.668 179.175 177.584 -0.128 0.000 1.495 246 A CA 1.084 53.108 52.037 -0.021 0.000 0.787 246 A CB -1.709 17.322 19.000 0.052 0.000 1.017 246 A HN 1.190 nan 8.150 nan 0.000 0.516 247 A N -0.258 122.322 122.820 -0.401 0.000 2.148 247 A HA -0.012 4.307 4.320 -0.000 0.000 0.222 247 A C 2.356 179.644 177.584 -0.495 0.000 1.161 247 A CA 2.313 53.740 52.037 -1.017 0.000 0.662 247 A CB -0.957 17.555 19.000 -0.813 0.000 0.799 247 A HN 1.774 nan 8.150 nan 0.000 0.466 248 S N 0.346 115.940 115.700 -0.176 0.000 2.370 248 S HA -0.172 4.297 4.470 -0.000 0.000 0.226 248 S C 1.574 176.139 174.600 -0.058 0.000 1.033 248 S CA 1.235 59.409 58.200 -0.044 0.000 1.011 248 S CB -0.355 62.851 63.200 0.010 0.000 0.852 248 S HN 0.638 nan 8.310 nan 0.000 0.457 249 E N 1.297 121.471 120.200 -0.042 0.000 2.265 249 E HA -0.060 4.290 4.350 -0.000 0.000 0.196 249 E C 0.628 177.169 176.600 -0.100 0.000 0.996 249 E CA 0.672 57.070 56.400 -0.003 0.000 0.832 249 E CB -0.224 29.550 29.700 0.123 0.000 0.756 249 E HN 0.885 nan 8.360 nan 0.000 0.491 250 F N -1.161 118.675 119.950 -0.190 0.000 2.739 250 F HA 0.372 4.899 4.527 -0.000 0.000 0.345 250 F C -0.680 175.012 175.800 -0.179 0.000 1.373 250 F CA -1.469 56.188 58.000 -0.571 0.000 1.160 250 F CB -0.159 38.890 39.000 0.082 0.000 1.137 250 F HN -0.293 nan 8.300 nan 0.000 0.524 251 Y N 1.679 121.731 120.300 -0.414 0.000 2.376 251 Y HA 0.546 5.096 4.550 -0.000 0.000 0.340 251 Y C 0.219 176.017 175.900 -0.169 0.000 0.965 251 Y CA -1.746 56.124 58.100 -0.383 0.000 1.078 251 Y CB 1.938 40.120 38.460 -0.464 0.000 1.193 251 Y HN 0.233 nan 8.280 nan 0.000 0.452 252 K N 2.526 122.701 120.400 -0.375 0.000 2.118 252 K HA 0.289 4.609 4.320 -0.000 0.000 0.214 252 K C -0.298 175.887 176.600 -0.692 0.000 1.023 252 K CA 0.557 56.679 56.287 -0.275 0.000 0.948 252 K CB 0.304 32.809 32.500 0.008 0.000 0.851 252 K HN 0.743 nan 8.250 nan 0.000 0.455 253 Q N -1.041 118.289 119.800 -0.783 0.000 2.854 253 Q HA 0.100 4.440 4.340 -0.000 0.000 0.328 253 Q C -1.652 174.168 176.000 -0.300 0.000 0.808 253 Q CA -0.733 54.714 55.803 -0.594 0.000 0.817 253 Q CB 1.192 29.786 28.738 -0.241 0.000 1.377 253 Q HN 0.451 nan 8.270 nan 0.000 0.497 254 N N 1.986 120.663 118.700 -0.039 0.000 2.953 254 N HA -0.310 4.430 4.740 -0.000 0.000 0.293 254 N C -0.466 175.149 175.510 0.176 0.000 1.029 254 N CA 1.197 54.307 53.050 0.101 0.000 0.860 254 N CB -0.830 37.691 38.487 0.057 0.000 0.940 254 N HN 0.818 nan 8.380 nan 0.000 0.610 255 N N -1.060 117.856 118.700 0.360 0.000 2.747 255 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 255 N C -1.299 174.449 175.510 0.397 0.000 1.107 255 N CA 0.896 54.189 53.050 0.406 0.000 0.707 255 N CB -0.673 37.962 38.487 0.246 0.000 1.054 255 N HN 0.607 nan 8.380 nan 0.000 0.555 256 I N 1.398 122.144 120.570 0.294 0.000 2.406 256 I HA 0.308 4.478 4.170 -0.000 0.000 0.290 256 I C -0.400 175.788 176.117 0.118 0.000 0.999 256 I CA -0.550 60.865 61.300 0.192 0.000 1.124 256 I CB 0.979 39.012 38.000 0.056 0.000 1.289 256 I HN 0.005 nan 8.210 nan 0.000 0.441 257 Y N 2.977 123.507 120.300 0.382 0.000 2.338 257 Y HA 0.292 4.842 4.550 -0.000 0.000 0.333 257 Y C 0.022 176.134 175.900 0.353 0.000 0.968 257 Y CA -1.013 57.418 58.100 0.552 0.000 1.123 257 Y CB 1.635 40.404 38.460 0.515 0.000 1.165 257 Y HN 0.450 nan 8.280 nan 0.000 0.452 258 D N 3.726 124.329 120.400 0.339 0.000 2.485 258 D HA 0.235 4.875 4.640 -0.000 0.000 0.221 258 D C 0.575 176.761 176.300 -0.189 0.000 1.112 258 D CA -0.029 53.714 54.000 -0.428 0.000 0.911 258 D CB 0.629 40.410 40.800 -1.699 0.000 1.019 258 D HN 0.633 nan 8.370 nan 0.000 0.516 259 L N 1.888 123.079 121.223 -0.054 0.000 2.556 259 L HA -0.083 4.257 4.340 -0.000 0.000 0.230 259 L C 0.414 177.193 176.870 -0.152 0.000 1.163 259 L CA 0.859 55.601 54.840 -0.163 0.000 0.819 259 L CB -0.071 41.934 42.059 -0.090 0.000 0.939 259 L HN 0.351 nan 8.230 nan 0.000 0.452 260 D N -1.583 118.721 120.400 -0.160 0.000 2.670 260 D HA 0.094 4.734 4.640 -0.000 0.000 0.255 260 D C 1.249 177.511 176.300 -0.064 0.000 1.286 260 D CA -0.180 53.761 54.000 -0.098 0.000 0.830 260 D CB 0.153 40.898 40.800 -0.092 0.000 1.065 260 D HN 0.040 nan 8.370 nan 0.000 0.486 261 F N 1.371 121.317 119.950 -0.007 0.000 2.271 261 F HA -0.166 4.361 4.527 -0.000 0.000 0.302 261 F C 1.647 177.465 175.800 0.029 0.000 1.063 261 F CA 1.062 59.084 58.000 0.037 0.000 1.362 261 F CB -0.337 38.720 39.000 0.094 0.000 1.060 261 F HN -0.150 nan 8.300 nan 0.000 0.521 262 K N 0.202 120.709 120.400 0.177 0.000 2.836 262 K HA 0.098 4.418 4.320 -0.000 0.000 0.236 262 K C -0.432 176.211 176.600 0.071 0.000 1.015 262 K CA 0.333 56.688 56.287 0.114 0.000 1.194 262 K CB -0.459 32.092 32.500 0.084 0.000 1.002 262 K HN 0.027 nan 8.250 nan 0.000 0.479 263 T N 0.148 114.739 114.554 0.063 0.000 3.041 263 T HA 0.427 4.777 4.350 -0.000 0.000 0.321 263 T C -0.864 173.855 174.700 0.032 0.000 1.184 263 T CA -0.974 61.146 62.100 0.034 0.000 1.050 263 T CB 1.778 70.652 68.868 0.010 0.000 1.159 263 T HN 0.160 nan 8.240 nan 0.000 0.469 264 A N 2.802 125.640 122.820 0.029 0.000 2.354 264 A HA 0.629 4.949 4.320 -0.000 0.000 0.269 264 A C 0.692 178.282 177.584 0.011 0.000 1.109 264 A CA -0.368 51.684 52.037 0.026 0.000 0.800 264 A CB -0.197 18.819 19.000 0.026 0.000 1.045 264 A HN 0.952 nan 8.150 nan 0.000 0.489 265 N N 1.267 119.971 118.700 0.006 0.000 2.771 265 N HA -0.119 4.621 4.740 -0.000 0.000 0.249 265 N C -0.809 174.690 175.510 -0.019 0.000 1.069 265 N CA 0.405 53.452 53.050 -0.005 0.000 0.688 265 N CB -1.141 37.345 38.487 -0.001 0.000 0.928 265 N HN 0.705 nan 8.380 nan 0.000 0.551 266 N N 1.532 120.210 118.700 -0.035 0.000 3.103 266 N HA 0.019 4.759 4.740 -0.000 0.000 0.305 266 N C -0.418 175.051 175.510 -0.067 0.000 1.232 266 N CA 0.212 53.222 53.050 -0.066 0.000 1.190 266 N CB 0.150 38.562 38.487 -0.125 0.000 1.461 266 N HN 0.197 nan 8.380 nan 0.000 0.538 267 D N 0.078 120.452 120.400 -0.043 0.000 3.168 267 D HA 0.202 4.842 4.640 -0.000 0.000 0.255 267 D C 1.040 177.320 176.300 -0.034 0.000 1.314 267 D CA -0.065 53.913 54.000 -0.037 0.000 0.900 267 D CB 0.251 41.036 40.800 -0.023 0.000 1.072 267 D HN 0.310 nan 8.370 nan 0.000 0.487 268 G N -0.653 108.120 108.800 -0.045 0.000 2.932 268 G HA2 0.348 4.308 3.960 -0.000 0.000 0.283 268 G HA3 0.348 4.308 3.960 -0.000 0.000 0.283 268 G C 1.079 175.956 174.900 -0.039 0.000 1.336 268 G CA -0.501 44.577 45.100 -0.037 0.000 1.056 268 G HN 0.096 nan 8.290 nan 0.000 0.522 269 S N -0.858 114.824 115.700 -0.029 0.000 2.399 269 S HA -0.098 4.372 4.470 -0.000 0.000 0.231 269 S C 1.142 175.725 174.600 -0.028 0.000 1.022 269 S CA 0.815 59.001 58.200 -0.024 0.000 0.983 269 S CB -0.085 63.106 63.200 -0.015 0.000 0.803 269 S HN 0.422 nan 8.310 nan 0.000 0.480 270 Q N 1.614 121.390 119.800 -0.040 0.000 3.141 270 Q HA 0.270 4.610 4.340 -0.000 0.000 0.304 270 Q C -0.135 175.825 176.000 -0.067 0.000 1.305 270 Q CA 0.385 56.161 55.803 -0.044 0.000 0.929 270 Q CB -0.203 28.504 28.738 -0.052 0.000 1.701 270 Q HN 0.617 nan 8.270 nan 0.000 0.483 271 K N 1.459 121.834 120.400 -0.041 0.000 3.278 271 K HA 0.202 4.522 4.320 -0.000 0.000 0.200 271 K C 0.098 176.718 176.600 0.033 0.000 1.107 271 K CA -0.131 56.127 56.287 -0.047 0.000 0.923 271 K CB 0.091 32.546 32.500 -0.075 0.000 0.787 271 K HN 0.348 nan 8.250 nan 0.000 0.481 272 I N -1.080 119.537 120.570 0.078 0.000 2.886 272 I HA 0.319 4.489 4.170 -0.000 0.000 0.299 272 I C 0.389 176.628 176.117 0.202 0.000 1.044 272 I CA -0.643 60.720 61.300 0.105 0.000 1.310 272 I CB 1.251 39.290 38.000 0.065 0.000 1.441 272 I HN 0.118 nan 8.210 nan 0.000 0.578 273 S N 2.505 118.309 115.700 0.174 0.000 2.632 273 S HA 0.392 4.862 4.470 -0.000 0.000 0.271 273 S C 1.216 175.975 174.600 0.265 0.000 1.260 273 S CA -0.288 58.058 58.200 0.244 0.000 1.010 273 S CB 1.252 64.546 63.200 0.157 0.000 0.965 273 S HN 0.987 nan 8.310 nan 0.000 0.534 274 G N 1.083 110.110 108.800 0.378 0.000 2.547 274 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.221 274 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.221 274 G C 0.937 175.913 174.900 0.127 0.000 1.140 274 G CA 1.161 46.409 45.100 0.247 0.000 0.760 274 G HN 0.821 nan 8.290 nan 0.000 0.583 275 D N 0.239 120.682 120.400 0.072 0.000 2.144 275 D HA -0.082 4.557 4.640 -0.000 0.000 0.199 275 D C 2.666 178.973 176.300 0.012 0.000 0.984 275 D CA 0.971 54.986 54.000 0.026 0.000 0.834 275 D CB -0.160 40.651 40.800 0.019 0.000 0.955 275 D HN 0.467 nan 8.370 nan 0.000 0.465 276 Q N -0.149 119.659 119.800 0.014 0.000 2.172 276 Q HA -0.071 4.268 4.340 -0.000 0.000 0.200 276 Q C 2.169 178.101 176.000 -0.113 0.000 0.964 276 Q CA 0.333 56.117 55.803 -0.032 0.000 0.855 276 Q CB 0.030 28.764 28.738 -0.006 0.000 0.918 276 Q HN 0.145 nan 8.270 nan 0.000 0.444 277 L N 0.920 122.071 121.223 -0.119 0.000 2.056 277 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 277 L C 2.316 178.844 176.870 -0.570 0.000 1.078 277 L CA 1.747 56.371 54.840 -0.360 0.000 0.749 277 L CB -0.346 41.507 42.059 -0.344 0.000 0.901 277 L HN 0.010 nan 8.230 nan 0.000 0.433 278 R N -0.592 119.845 120.500 -0.105 0.000 2.096 278 R HA -0.222 4.117 4.340 -0.000 0.000 0.235 278 R C 2.067 178.359 176.300 -0.013 0.000 1.127 278 R CA 1.914 58.100 56.100 0.143 0.000 0.968 278 R CB -0.370 30.094 30.300 0.273 0.000 0.861 278 R HN 0.552 nan 8.270 nan 0.000 0.440 279 D N -0.365 119.986 120.400 -0.082 0.000 2.144 279 D HA -0.201 4.439 4.640 -0.000 0.000 0.200 279 D C 1.988 178.181 176.300 -0.178 0.000 0.978 279 D CA 1.260 55.209 54.000 -0.086 0.000 0.833 279 D CB 0.040 40.795 40.800 -0.075 0.000 0.961 279 D HN 0.226 nan 8.370 nan 0.000 0.470 280 M N -0.842 118.556 119.600 -0.337 0.000 2.108 280 M HA -0.226 4.254 4.480 -0.000 0.000 0.261 280 M C 1.337 177.291 176.300 -0.578 0.000 1.066 280 M CA 1.359 56.330 55.300 -0.547 0.000 1.107 280 M CB -0.125 32.090 32.600 -0.643 0.000 1.356 280 M HN 0.134 nan 8.290 nan 0.000 0.406 281 Y N 0.072 120.230 120.300 -0.236 0.000 2.181 281 Y HA -0.214 4.336 4.550 -0.000 0.000 0.288 281 Y C 2.355 178.259 175.900 0.007 0.000 1.146 281 Y CA 1.234 59.292 58.100 -0.070 0.000 1.164 281 Y CB -0.933 37.491 38.460 -0.060 0.000 0.982 281 Y HN 0.253 nan 8.280 nan 0.000 0.515 282 M N 0.094 119.770 119.600 0.128 0.000 2.108 282 M HA -0.198 4.282 4.480 -0.000 0.000 0.261 282 M C 1.913 178.260 176.300 0.078 0.000 1.066 282 M CA 1.459 56.816 55.300 0.095 0.000 1.107 282 M CB -1.316 31.316 32.600 0.053 0.000 1.356 282 M HN 0.367 nan 8.290 nan 0.000 0.406 283 E N -0.391 119.811 120.200 0.005 0.000 2.051 283 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 283 E C 1.982 178.697 176.600 0.192 0.000 0.991 283 E CA 1.031 57.443 56.400 0.019 0.000 0.799 283 E CB -0.212 29.432 29.700 -0.094 0.000 0.748 283 E HN 0.280 nan 8.360 nan 0.000 0.449 284 F N 0.852 120.910 119.950 0.179 0.000 2.126 284 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 284 F C 2.464 178.424 175.800 0.266 0.000 1.096 284 F CA 0.355 58.538 58.000 0.304 0.000 1.255 284 F CB -1.116 38.065 39.000 0.301 0.000 0.997 284 F HN 0.135 nan 8.300 nan 0.000 0.479 285 C N -0.072 119.452 119.300 0.373 0.000 2.419 285 C HA -0.140 4.320 4.460 -0.000 0.000 0.281 285 C C 2.649 177.734 174.990 0.158 0.000 1.336 285 C CA 0.600 59.759 59.018 0.234 0.000 1.770 285 C CB -1.035 26.805 27.740 0.166 0.000 1.929 285 C HN 0.409 nan 8.230 nan 0.000 0.509 286 K N 0.663 121.140 120.400 0.128 0.000 2.031 286 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 286 K C 1.497 178.095 176.600 -0.004 0.000 1.049 286 K CA 1.285 57.605 56.287 0.055 0.000 0.939 286 K CB -0.167 32.355 32.500 0.036 0.000 0.717 286 K HN 0.503 nan 8.250 nan 0.000 0.438 287 D N -0.183 120.183 120.400 -0.057 0.000 2.183 287 D HA -0.009 4.631 4.640 -0.000 0.000 0.205 287 D C 0.285 176.303 176.300 -0.470 0.000 0.962 287 D CA 0.920 54.725 54.000 -0.326 0.000 0.849 287 D CB 0.131 40.613 40.800 -0.530 0.000 0.978 287 D HN -0.024 nan 8.370 nan 0.000 0.488 288 F N 0.728 120.735 119.950 0.095 0.000 2.458 288 F HA 0.299 4.826 4.527 -0.000 0.000 0.330 288 F C -1.702 174.136 175.800 0.064 0.000 1.082 288 F CA -2.738 55.300 58.000 0.063 0.000 0.995 288 F CB 1.120 40.142 39.000 0.036 0.000 1.170 288 F HN -0.276 nan 8.300 nan 0.000 0.478 289 P HA 0.107 nan 4.420 nan 0.000 0.232 289 P C -0.276 177.107 177.300 0.138 0.000 1.738 289 P CA 0.522 63.712 63.100 0.150 0.000 0.948 289 P CB -0.490 31.283 31.700 0.122 0.000 1.943 290 I N 1.561 122.225 120.570 0.157 0.000 2.379 290 I HA -0.010 4.160 4.170 -0.000 0.000 0.290 290 I C 1.769 177.943 176.117 0.094 0.000 1.063 290 I CA -0.240 61.128 61.300 0.114 0.000 1.351 290 I CB 1.452 39.533 38.000 0.134 0.000 1.410 290 I HN -0.021 nan 8.210 nan 0.000 0.505 291 V N 1.712 121.676 119.914 0.084 0.000 3.578 291 V HA 0.295 4.415 4.120 -0.000 0.000 0.290 291 V C 0.490 176.661 176.094 0.129 0.000 1.376 291 V CA 0.055 62.431 62.300 0.126 0.000 1.083 291 V CB 0.371 32.313 31.823 0.198 0.000 0.911 291 V HN 0.654 nan 8.190 nan 0.000 0.433 292 S N -0.146 115.589 115.700 0.058 0.000 2.563 292 S HA 0.737 5.207 4.470 -0.000 0.000 0.279 292 S C -1.368 173.195 174.600 -0.062 0.000 1.155 292 S CA -0.486 57.729 58.200 0.025 0.000 0.928 292 S CB 1.589 64.837 63.200 0.079 0.000 1.107 292 S HN 0.336 nan 8.310 nan 0.000 0.462 293 I N 3.471 123.971 120.570 -0.118 0.000 2.468 293 I HA 0.403 4.573 4.170 -0.000 0.000 0.285 293 I C -0.198 175.790 176.117 -0.215 0.000 1.039 293 I CA -0.475 60.688 61.300 -0.229 0.000 1.074 293 I CB 1.881 39.651 38.000 -0.382 0.000 1.228 293 I HN 0.638 nan 8.210 nan 0.000 0.436 294 E N 5.922 126.010 120.200 -0.187 0.000 2.231 294 E HA 0.143 4.493 4.350 -0.000 0.000 0.277 294 E C -0.627 175.888 176.600 -0.142 0.000 0.999 294 E CA -0.414 55.926 56.400 -0.100 0.000 0.827 294 E CB 0.889 30.552 29.700 -0.062 0.000 1.101 294 E HN 0.500 nan 8.360 nan 0.000 0.393 295 D N 3.931 124.345 120.400 0.023 0.000 2.692 295 D HA -0.153 4.487 4.640 -0.000 0.000 0.233 295 D C -1.727 174.322 176.300 -0.419 0.000 1.172 295 D CA 0.574 54.581 54.000 0.012 0.000 0.636 295 D CB -0.480 40.356 40.800 0.059 0.000 1.028 295 D HN 0.491 nan 8.370 nan 0.000 0.419 296 P HA -0.125 nan 4.420 nan 0.000 0.222 296 P C 0.346 176.782 177.300 -1.441 0.000 1.147 296 P CA 1.022 63.421 63.100 -1.169 0.000 0.790 296 P CB 0.246 31.077 31.700 -1.449 0.000 0.780 297 F N -0.896 118.529 119.950 -0.875 0.000 2.675 297 F HA 0.364 4.891 4.527 -0.000 0.000 0.324 297 F C 0.515 176.202 175.800 -0.188 0.000 1.106 297 F CA -1.352 56.263 58.000 -0.642 0.000 0.970 297 F CB -0.012 38.500 39.000 -0.814 0.000 1.385 297 F HN -0.367 nan 8.300 nan 0.000 0.489 298 D N 0.644 121.143 120.400 0.164 0.000 2.449 298 D HA 0.032 4.672 4.640 -0.000 0.000 0.236 298 D C 0.967 177.375 176.300 0.180 0.000 1.149 298 D CA 0.203 54.236 54.000 0.056 0.000 0.878 298 D CB 0.822 41.424 40.800 -0.330 0.000 1.198 298 D HN 0.611 nan 8.370 nan 0.000 0.446 299 Q N 1.407 121.243 119.800 0.061 0.000 2.576 299 Q HA -0.154 4.186 4.340 -0.000 0.000 0.218 299 Q C -0.239 175.522 176.000 -0.398 0.000 0.983 299 Q CA 1.181 56.917 55.803 -0.111 0.000 0.920 299 Q CB 0.171 28.875 28.738 -0.057 0.000 0.973 299 Q HN 0.442 nan 8.270 nan 0.000 0.528 300 D N -0.035 120.190 120.400 -0.291 0.000 2.539 300 D HA 0.032 4.672 4.640 -0.000 0.000 0.232 300 D C -0.606 175.539 176.300 -0.258 0.000 1.256 300 D CA -0.016 53.750 54.000 -0.391 0.000 0.810 300 D CB 0.419 41.185 40.800 -0.057 0.000 1.090 300 D HN 0.141 nan 8.370 nan 0.000 0.519 301 D N -0.056 120.268 120.400 -0.127 0.000 2.896 301 D HA 0.070 4.710 4.640 -0.000 0.000 0.240 301 D C 1.014 177.447 176.300 0.222 0.000 1.193 301 D CA -0.446 53.573 54.000 0.032 0.000 0.983 301 D CB -0.311 40.473 40.800 -0.026 0.000 1.074 301 D HN 0.076 nan 8.370 nan 0.000 0.496 302 W N 0.697 122.106 121.300 0.180 0.000 2.302 302 W HA -0.203 4.457 4.660 -0.000 0.000 0.320 302 W C 2.296 178.891 176.519 0.126 0.000 1.241 302 W CA 1.044 58.469 57.345 0.134 0.000 1.264 302 W CB -0.200 29.276 29.460 0.027 0.000 1.154 302 W HN 0.315 nan 8.180 nan 0.000 0.483 303 E N -0.222 120.155 120.200 0.294 0.000 2.086 303 E HA -0.253 4.097 4.350 -0.000 0.000 0.200 303 E C 1.837 178.438 176.600 0.002 0.000 1.012 303 E CA 2.418 58.895 56.400 0.128 0.000 0.812 303 E CB -0.238 29.510 29.700 0.080 0.000 0.743 303 E HN 0.215 nan 8.360 nan 0.000 0.453 304 T N -0.830 113.627 114.554 -0.160 0.000 2.951 304 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 304 T C 1.083 175.436 174.700 -0.578 0.000 1.073 304 T CA 0.872 62.629 62.100 -0.572 0.000 1.134 304 T CB -0.358 67.840 68.868 -1.118 0.000 0.884 304 T HN 0.347 nan 8.240 nan 0.000 0.479 305 W N 2.072 123.187 121.300 -0.307 0.000 2.354 305 W HA -0.113 4.547 4.660 -0.000 0.000 0.315 305 W C 2.934 179.449 176.519 -0.007 0.000 1.206 305 W CA 1.225 58.544 57.345 -0.043 0.000 1.290 305 W CB -0.594 28.900 29.460 0.056 0.000 1.152 305 W HN 0.129 nan 8.180 nan 0.000 0.489 306 S N 0.237 116.100 115.700 0.271 0.000 2.370 306 S HA -0.221 4.249 4.470 -0.000 0.000 0.226 306 S C 1.606 176.256 174.600 0.083 0.000 1.033 306 S CA 1.690 59.990 58.200 0.166 0.000 1.011 306 S CB -0.493 62.788 63.200 0.135 0.000 0.852 306 S HN 0.281 nan 8.310 nan 0.000 0.457 307 K N 0.846 121.260 120.400 0.024 0.000 2.032 307 K HA -0.076 4.244 4.320 -0.000 0.000 0.209 307 K C 2.295 178.904 176.600 0.016 0.000 1.048 307 K CA 1.454 57.739 56.287 -0.005 0.000 0.927 307 K CB -0.272 32.191 32.500 -0.061 0.000 0.712 307 K HN 0.330 nan 8.250 nan 0.000 0.441 308 M N 0.612 120.224 119.600 0.020 0.000 2.156 308 M HA -0.146 4.334 4.480 -0.000 0.000 0.264 308 M C 1.771 178.113 176.300 0.069 0.000 1.067 308 M CA 1.550 56.897 55.300 0.079 0.000 1.131 308 M CB -0.010 32.698 32.600 0.181 0.000 1.368 308 M HN 0.072 nan 8.290 nan 0.000 0.416 309 T N 0.055 114.661 114.554 0.085 0.000 2.788 309 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 309 T C 1.819 176.546 174.700 0.044 0.000 1.044 309 T CA 1.744 63.883 62.100 0.065 0.000 1.139 309 T CB -0.189 68.732 68.868 0.088 0.000 0.867 309 T HN 0.417 nan 8.240 nan 0.000 0.454 310 S N 0.558 116.288 115.700 0.049 0.000 2.382 310 S HA 0.007 4.477 4.470 -0.000 0.000 0.228 310 S C 1.830 176.447 174.600 0.029 0.000 1.027 310 S CA 1.163 59.385 58.200 0.037 0.000 0.991 310 S CB -0.272 62.949 63.200 0.035 0.000 0.823 310 S HN 0.613 nan 8.310 nan 0.000 0.469 311 G N 0.550 109.369 108.800 0.032 0.000 4.222 311 G HA2 0.355 4.315 3.960 -0.000 0.000 0.301 311 G HA3 0.355 4.315 3.960 -0.000 0.000 0.301 311 G C 0.645 175.564 174.900 0.033 0.000 1.171 311 G CA 0.355 45.472 45.100 0.029 0.000 0.937 311 G HN 0.517 nan 8.290 nan 0.000 0.557 312 T N -4.660 109.913 114.554 0.030 0.000 2.992 312 T HA 0.078 4.428 4.350 -0.000 0.000 0.255 312 T C 1.754 176.468 174.700 0.023 0.000 0.938 312 T CA 1.646 63.765 62.100 0.032 0.000 0.895 312 T CB -0.014 68.876 68.868 0.036 0.000 1.221 312 T HN 1.082 nan 8.240 nan 0.000 0.512 313 T N 1.362 115.924 114.554 0.013 0.000 8.089 313 T HA -0.266 4.084 4.350 -0.000 0.000 0.315 313 T C 0.375 175.074 174.700 -0.001 0.000 2.025 313 T CA 1.293 63.395 62.100 0.004 0.000 3.021 313 T CB -2.877 65.997 68.868 0.010 0.000 2.356 313 T HN 1.142 nan 8.240 nan 0.000 1.220 314 I N -1.243 119.330 120.570 0.004 0.000 3.223 314 I HA 0.682 4.852 4.170 -0.000 0.000 0.317 314 I C 0.534 176.637 176.117 -0.022 0.000 1.050 314 I CA -1.445 59.858 61.300 0.005 0.000 1.069 314 I CB 0.792 38.804 38.000 0.021 0.000 1.406 314 I HN 0.297 nan 8.210 nan 0.000 0.596 315 Q N 1.923 121.713 119.800 -0.017 0.000 2.286 315 Q HA 0.360 4.700 4.340 -0.000 0.000 0.257 315 Q C -1.340 174.630 176.000 -0.051 0.000 0.941 315 Q CA -0.486 55.292 55.803 -0.043 0.000 0.912 315 Q CB 0.995 29.726 28.738 -0.011 0.000 1.192 315 Q HN 0.528 nan 8.270 nan 0.000 0.410 316 I N 5.595 126.123 120.570 -0.070 0.000 2.390 316 I HA 0.241 4.411 4.170 -0.000 0.000 0.283 316 I C -0.569 175.533 176.117 -0.025 0.000 1.016 316 I CA -0.633 60.642 61.300 -0.041 0.000 1.151 316 I CB 1.164 39.172 38.000 0.014 0.000 1.293 316 I HN 0.422 nan 8.210 nan 0.000 0.458 317 V N 5.172 125.092 119.914 0.009 0.000 2.465 317 V HA 0.628 4.748 4.120 -0.000 0.000 0.279 317 V C 0.876 177.041 176.094 0.119 0.000 1.045 317 V CA -0.601 61.708 62.300 0.015 0.000 0.938 317 V CB 1.413 33.241 31.823 0.008 0.000 0.986 317 V HN 0.866 nan 8.190 nan 0.000 0.467 318 G N 1.863 110.658 108.800 -0.007 0.000 2.335 318 G HA2 0.491 4.451 3.960 -0.000 0.000 0.316 318 G HA3 0.491 4.451 3.960 -0.000 0.000 0.316 318 G C -0.266 174.642 174.900 0.013 0.000 1.129 318 G CA -0.088 44.974 45.100 -0.063 0.000 0.899 318 G HN 0.748 nan 8.290 nan 0.000 0.448 319 D N 0.805 121.227 120.400 0.037 0.000 3.054 319 D HA 0.002 4.642 4.640 -0.000 0.000 0.209 319 D C 1.409 177.731 176.300 0.037 0.000 1.527 319 D CA 0.030 54.060 54.000 0.049 0.000 1.427 319 D CB 0.189 41.025 40.800 0.059 0.000 1.059 319 D HN 0.175 nan 8.370 nan 0.000 0.243 320 D N 0.269 120.696 120.400 0.045 0.000 2.218 320 D HA -0.102 4.538 4.640 -0.000 0.000 0.204 320 D C 2.041 178.334 176.300 -0.011 0.000 0.976 320 D CA 0.407 54.430 54.000 0.038 0.000 0.853 320 D CB -0.111 40.717 40.800 0.048 0.000 0.939 320 D HN 0.179 nan 8.370 nan 0.000 0.481 321 L N 0.433 121.588 121.223 -0.113 0.000 2.017 321 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 321 L C 2.124 178.874 176.870 -0.201 0.000 1.073 321 L CA 2.059 56.685 54.840 -0.356 0.000 0.745 321 L CB -0.665 40.898 42.059 -0.827 0.000 0.894 321 L HN 0.109 nan 8.230 nan 0.000 0.432 322 T N -3.747 110.759 114.554 -0.080 0.000 3.015 322 T HA 0.108 4.458 4.350 -0.000 0.000 0.250 322 T C 0.989 175.725 174.700 0.060 0.000 1.057 322 T CA 0.389 62.507 62.100 0.031 0.000 1.066 322 T CB -0.682 68.255 68.868 0.115 0.000 0.959 322 T HN 0.588 nan 8.240 nan 0.000 0.488 323 V N 0.957 120.913 119.914 0.069 0.000 5.176 323 V HA -0.272 3.848 4.120 -0.000 0.000 0.252 323 V C 0.447 176.590 176.094 0.081 0.000 0.665 323 V CA 0.796 63.149 62.300 0.088 0.000 0.654 323 V CB -3.489 28.411 31.823 0.129 0.000 0.440 323 V HN 0.725 nan 8.190 nan 0.000 0.806 324 T N -1.006 113.596 114.554 0.080 0.000 3.830 324 T HA -0.288 4.062 4.350 -0.000 0.000 0.351 324 T C 0.331 175.064 174.700 0.056 0.000 0.758 324 T CA 1.627 63.772 62.100 0.075 0.000 1.857 324 T CB -1.553 67.359 68.868 0.074 0.000 1.864 324 T HN 1.306 nan 8.240 nan 0.000 0.772 325 N N 1.176 119.906 118.700 0.049 0.000 2.444 325 N HA 0.220 4.960 4.740 -0.000 0.000 0.262 325 N C -1.161 174.348 175.510 -0.003 0.000 0.974 325 N CA -2.368 50.699 53.050 0.028 0.000 0.933 325 N CB 2.051 40.559 38.487 0.036 0.000 1.137 325 N HN -0.004 nan 8.380 nan 0.000 0.498 326 P HA -0.203 nan 4.420 nan 0.000 0.217 326 P C 0.750 178.010 177.300 -0.067 0.000 1.151 326 P CA 1.379 64.448 63.100 -0.052 0.000 0.849 326 P CB 0.527 32.200 31.700 -0.046 0.000 0.787 327 K N 0.014 120.383 120.400 -0.053 0.000 2.026 327 K HA -0.072 4.248 4.320 -0.000 0.000 0.208 327 K C 2.250 178.808 176.600 -0.070 0.000 1.048 327 K CA 1.115 57.363 56.287 -0.065 0.000 0.929 327 K CB -0.743 31.724 32.500 -0.055 0.000 0.713 327 K HN 0.167 nan 8.250 nan 0.000 0.439 328 R N 0.843 121.307 120.500 -0.059 0.000 2.092 328 R HA 0.050 4.390 4.340 -0.000 0.000 0.231 328 R C 2.486 178.820 176.300 0.057 0.000 1.119 328 R CA 0.782 56.877 56.100 -0.009 0.000 0.970 328 R CB -0.669 29.603 30.300 -0.046 0.000 0.864 328 R HN 0.280 nan 8.270 nan 0.000 0.440 329 I N 0.424 120.995 120.570 0.002 0.000 2.226 329 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 329 I C 2.045 178.066 176.117 -0.160 0.000 1.100 329 I CA 1.410 62.677 61.300 -0.055 0.000 1.374 329 I CB -0.504 37.400 38.000 -0.160 0.000 1.057 329 I HN 0.122 nan 8.210 nan 0.000 0.413 330 T N 0.158 114.620 114.554 -0.153 0.000 2.684 330 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 330 T C 1.911 176.522 174.700 -0.148 0.000 1.036 330 T CA 2.151 64.149 62.100 -0.170 0.000 1.148 330 T CB -0.441 68.343 68.868 -0.141 0.000 0.863 330 T HN 0.372 nan 8.240 nan 0.000 0.436 331 T N 2.159 116.622 114.554 -0.151 0.000 2.684 331 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 331 T C 2.386 176.913 174.700 -0.289 0.000 1.036 331 T CA 1.281 63.209 62.100 -0.286 0.000 1.148 331 T CB -0.630 67.998 68.868 -0.400 0.000 0.863 331 T HN 0.442 nan 8.240 nan 0.000 0.436 332 A N 0.788 123.603 122.820 -0.008 0.000 1.972 332 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 332 A C 2.576 180.366 177.584 0.344 0.000 1.169 332 A CA 1.198 53.411 52.037 0.293 0.000 0.635 332 A CB -0.904 18.447 19.000 0.586 0.000 0.810 332 A HN 0.369 nan 8.150 nan 0.000 0.446 333 V N 0.425 120.455 119.914 0.193 0.000 2.270 333 V HA -0.237 3.882 4.120 -0.000 0.000 0.245 333 V C 2.461 178.587 176.094 0.054 0.000 1.043 333 V CA 2.118 64.488 62.300 0.117 0.000 1.014 333 V CB -0.812 30.877 31.823 -0.223 0.000 0.645 333 V HN 0.635 nan 8.190 nan 0.000 0.447 334 E N 0.514 120.685 120.200 -0.049 0.000 2.058 334 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 334 E C 1.999 178.564 176.600 -0.059 0.000 0.997 334 E CA 1.265 57.620 56.400 -0.075 0.000 0.801 334 E CB -0.261 29.359 29.700 -0.133 0.000 0.746 334 E HN 0.576 nan 8.360 nan 0.000 0.450 335 K N 0.601 120.948 120.400 -0.090 0.000 2.487 335 K HA 0.028 4.348 4.320 -0.000 0.000 0.192 335 K C 0.110 176.743 176.600 0.055 0.000 1.027 335 K CA 0.044 56.294 56.287 -0.063 0.000 1.054 335 K CB 0.125 32.518 32.500 -0.179 0.000 0.824 335 K HN 0.025 nan 8.250 nan 0.000 0.510 336 K N -0.699 119.768 120.400 0.111 0.000 3.035 336 K HA -0.253 4.067 4.320 -0.000 0.000 0.262 336 K C 0.769 177.465 176.600 0.160 0.000 1.024 336 K CA 0.275 56.656 56.287 0.155 0.000 0.748 336 K CB -1.619 30.943 32.500 0.103 0.000 1.247 336 K HN 0.346 nan 8.250 nan 0.000 0.482 337 A N -0.233 122.711 122.820 0.207 0.000 2.015 337 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 337 A C 1.207 178.906 177.584 0.191 0.000 1.163 337 A CA 1.372 53.564 52.037 0.260 0.000 0.646 337 A CB -0.326 18.888 19.000 0.357 0.000 0.806 337 A HN 0.821 nan 8.150 nan 0.000 0.448 338 C N -3.960 115.301 119.300 -0.066 0.000 3.293 338 C HA 0.734 5.194 4.460 -0.000 0.000 0.362 338 C C 0.174 174.713 174.990 -0.750 0.000 1.539 338 C CA -0.201 58.649 59.018 -0.281 0.000 1.201 338 C CB 1.369 28.895 27.740 -0.356 0.000 1.770 338 C HN 0.460 nan 8.230 nan 0.000 0.440 339 K N -0.766 119.178 120.400 -0.760 0.000 2.520 339 K HA 0.496 4.816 4.320 -0.000 0.000 0.206 339 K C -0.437 175.782 176.600 -0.635 0.000 1.122 339 K CA 0.088 55.893 56.287 -0.803 0.000 1.045 339 K CB 0.601 32.922 32.500 -0.298 0.000 0.932 339 K HN 0.815 nan 8.250 nan 0.000 0.571 340 C N 1.401 120.315 119.300 -0.643 0.000 2.811 340 C HA 0.561 5.021 4.460 -0.000 0.000 0.352 340 C C -1.723 173.220 174.990 -0.078 0.000 1.098 340 C CA -0.919 57.985 59.018 -0.190 0.000 1.295 340 C CB 1.178 28.867 27.740 -0.085 0.000 1.758 340 C HN 0.557 nan 8.230 nan 0.000 0.488 341 L N 5.540 126.894 121.223 0.217 0.000 2.282 341 L HA 0.709 5.049 4.340 -0.000 0.000 0.288 341 L C -0.565 176.401 176.870 0.160 0.000 1.033 341 L CA -0.205 54.798 54.840 0.271 0.000 0.807 341 L CB 1.305 43.607 42.059 0.406 0.000 1.209 341 L HN 0.735 nan 8.230 nan 0.000 0.423 342 L N 5.672 126.965 121.223 0.116 0.000 2.278 342 L HA 0.401 4.741 4.340 -0.000 0.000 0.287 342 L C -0.859 176.073 176.870 0.103 0.000 1.072 342 L CA 0.018 54.912 54.840 0.089 0.000 0.819 342 L CB 0.965 43.065 42.059 0.068 0.000 1.176 342 L HN 0.680 nan 8.230 nan 0.000 0.435 343 L N 6.206 127.489 121.223 0.100 0.000 2.257 343 L HA 0.422 4.762 4.340 -0.000 0.000 0.290 343 L C -0.588 176.334 176.870 0.086 0.000 1.044 343 L CA 0.150 55.051 54.840 0.101 0.000 0.810 343 L CB 0.384 42.507 42.059 0.106 0.000 1.193 343 L HN 0.556 nan 8.230 nan 0.000 0.425 344 K N 4.347 124.799 120.400 0.086 0.000 2.521 344 K HA 0.236 4.556 4.320 -0.000 0.000 0.248 344 K C 1.048 177.693 176.600 0.074 0.000 0.978 344 K CA -0.338 55.998 56.287 0.081 0.000 0.947 344 K CB 1.658 34.202 32.500 0.074 0.000 1.165 344 K HN 0.584 nan 8.250 nan 0.000 0.445 345 V N 0.432 120.397 119.914 0.084 0.000 2.324 345 V HA -0.331 3.789 4.120 -0.000 0.000 0.250 345 V C 1.693 177.811 176.094 0.041 0.000 1.060 345 V CA 2.088 64.435 62.300 0.077 0.000 1.042 345 V CB -0.562 31.328 31.823 0.111 0.000 0.650 345 V HN 0.846 nan 8.190 nan 0.000 0.450 346 N N 0.517 119.234 118.700 0.029 0.000 2.550 346 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 346 N C 1.766 177.284 175.510 0.013 0.000 1.110 346 N CA 1.605 54.659 53.050 0.006 0.000 0.912 346 N CB -0.220 38.263 38.487 -0.007 0.000 0.968 346 N HN 0.762 nan 8.380 nan 0.000 0.448 347 Q N -0.477 119.341 119.800 0.030 0.000 2.187 347 Q HA 0.123 4.463 4.340 -0.000 0.000 0.199 347 Q C 1.452 177.472 176.000 0.034 0.000 0.957 347 Q CA 0.709 56.533 55.803 0.035 0.000 0.857 347 Q CB 0.072 28.840 28.738 0.050 0.000 0.929 347 Q HN 0.355 nan 8.270 nan 0.000 0.453 348 I N -1.747 118.844 120.570 0.034 0.000 3.339 348 I HA 0.255 4.425 4.170 -0.000 0.000 0.285 348 I C 1.175 177.302 176.117 0.017 0.000 1.201 348 I CA 1.393 62.711 61.300 0.030 0.000 1.434 348 I CB 0.765 38.787 38.000 0.037 0.000 1.152 348 I HN 0.291 nan 8.210 nan 0.000 0.443 349 G N 0.353 109.159 108.800 0.010 0.000 2.194 349 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.236 349 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.236 349 G C 0.402 175.295 174.900 -0.011 0.000 0.987 349 G CA 0.366 45.463 45.100 -0.005 0.000 0.635 349 G HN 0.934 nan 8.290 nan 0.000 0.520 350 S N -1.798 113.902 115.700 -0.000 0.000 2.596 350 S HA 0.698 5.167 4.470 -0.000 0.000 0.270 350 S C 0.772 175.382 174.600 0.016 0.000 1.155 350 S CA 0.140 58.338 58.200 -0.003 0.000 0.827 350 S CB 1.854 65.057 63.200 0.005 0.000 1.130 350 S HN 0.810 nan 8.310 nan 0.000 0.467 351 V N 1.639 121.562 119.914 0.016 0.000 2.307 351 V HA -0.141 3.979 4.120 -0.000 0.000 0.245 351 V C 3.066 179.198 176.094 0.063 0.000 1.045 351 V CA 2.561 64.899 62.300 0.064 0.000 1.024 351 V CB -1.535 30.338 31.823 0.083 0.000 0.651 351 V HN 1.099 nan 8.190 nan 0.000 0.449 352 T N -1.644 112.933 114.554 0.039 0.000 2.777 352 T HA -0.212 4.137 4.350 -0.000 0.000 0.266 352 T C 1.676 176.395 174.700 0.033 0.000 1.040 352 T CA 1.617 63.736 62.100 0.030 0.000 1.141 352 T CB -0.425 68.454 68.868 0.018 0.000 0.868 352 T HN 0.551 nan 8.240 nan 0.000 0.444 353 E N 1.227 121.445 120.200 0.030 0.000 2.085 353 E HA -0.095 4.254 4.350 -0.000 0.000 0.194 353 E C 2.630 179.256 176.600 0.044 0.000 0.994 353 E CA 1.391 57.807 56.400 0.028 0.000 0.801 353 E CB -0.219 29.494 29.700 0.022 0.000 0.743 353 E HN 0.516 nan 8.360 nan 0.000 0.453 354 S N 0.767 116.502 115.700 0.059 0.000 2.368 354 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 354 S C 2.024 176.684 174.600 0.101 0.000 1.030 354 S CA 0.801 59.049 58.200 0.081 0.000 0.999 354 S CB -0.144 63.114 63.200 0.097 0.000 0.844 354 S HN 0.213 nan 8.310 nan 0.000 0.459 355 I N 1.577 122.201 120.570 0.089 0.000 2.252 355 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 355 I C 1.938 178.131 176.117 0.126 0.000 1.102 355 I CA 1.144 62.509 61.300 0.108 0.000 1.385 355 I CB -0.397 37.643 38.000 0.067 0.000 1.064 355 I HN 0.180 nan 8.210 nan 0.000 0.414 356 D N 1.109 121.548 120.400 0.065 0.000 2.117 356 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 356 D C 2.267 178.577 176.300 0.017 0.000 0.982 356 D CA 1.486 55.502 54.000 0.027 0.000 0.828 356 D CB -0.230 40.571 40.800 0.002 0.000 0.967 356 D HN 0.306 nan 8.370 nan 0.000 0.464 357 A N 0.920 123.762 122.820 0.037 0.000 1.883 357 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 357 A C 2.120 179.726 177.584 0.037 0.000 1.186 357 A CA 1.991 54.042 52.037 0.023 0.000 0.624 357 A CB -1.047 17.985 19.000 0.053 0.000 0.822 357 A HN 0.450 nan 8.150 nan 0.000 0.444 358 H N 0.118 119.199 119.070 0.018 0.000 2.293 358 H HA -0.085 4.471 4.556 -0.000 0.000 0.300 358 H C 1.950 177.289 175.328 0.018 0.000 1.082 358 H CA 1.938 58.010 56.048 0.040 0.000 1.308 358 H CB -0.399 29.404 29.762 0.069 0.000 1.375 358 H HN 0.405 nan 8.280 nan 0.000 0.495 359 L N 0.386 121.546 121.223 -0.105 0.000 2.129 359 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 359 L C 2.941 179.675 176.870 -0.226 0.000 1.087 359 L CA 0.815 55.541 54.840 -0.190 0.000 0.757 359 L CB -0.471 41.563 42.059 -0.041 0.000 0.896 359 L HN 0.263 nan 8.230 nan 0.000 0.434 360 L N 0.247 121.354 121.223 -0.194 0.000 1.994 360 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 360 L C 2.687 179.342 176.870 -0.359 0.000 1.071 360 L CA 2.132 56.828 54.840 -0.240 0.000 0.745 360 L CB -0.904 41.026 42.059 -0.215 0.000 0.892 360 L HN 0.133 nan 8.230 nan 0.000 0.431 361 A N -0.497 122.098 122.820 -0.375 0.000 1.865 361 A HA -0.303 4.017 4.320 -0.000 0.000 0.217 361 A C 2.494 179.897 177.584 -0.302 0.000 1.191 361 A CA 2.259 54.021 52.037 -0.458 0.000 0.623 361 A CB -0.753 18.195 19.000 -0.086 0.000 0.826 361 A HN 0.520 nan 8.150 nan 0.000 0.444 362 K N -0.261 119.973 120.400 -0.277 0.000 2.057 362 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 362 K C 2.206 178.721 176.600 -0.142 0.000 1.049 362 K CA 1.814 57.989 56.287 -0.187 0.000 0.931 362 K CB -0.205 32.130 32.500 -0.274 0.000 0.714 362 K HN 0.465 nan 8.250 nan 0.000 0.440 363 K N 0.482 120.771 120.400 -0.184 0.000 2.113 363 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 363 K C 0.882 177.399 176.600 -0.138 0.000 1.047 363 K CA 1.575 57.774 56.287 -0.146 0.000 0.928 363 K CB 0.006 32.410 32.500 -0.160 0.000 0.716 363 K HN 0.216 nan 8.250 nan 0.000 0.446 364 N N -0.495 118.081 118.700 -0.206 0.000 2.276 364 N HA 0.040 4.780 4.740 -0.000 0.000 0.212 364 N C 0.524 176.014 175.510 -0.033 0.000 1.127 364 N CA 0.819 53.758 53.050 -0.185 0.000 0.834 364 N CB 1.237 39.503 38.487 -0.368 0.000 1.014 364 N HN 0.484 nan 8.380 nan 0.000 0.491 365 G N 0.200 109.011 108.800 0.017 0.000 2.199 365 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.254 365 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.254 365 G C -0.088 174.959 174.900 0.245 0.000 0.982 365 G CA -0.211 44.960 45.100 0.118 0.000 0.632 365 G HN 0.212 nan 8.290 nan 0.000 0.529 366 W N 0.923 122.194 121.300 -0.048 0.000 2.049 366 W HA 0.608 5.268 4.660 -0.000 0.000 0.356 366 W C 1.080 177.572 176.519 -0.045 0.000 1.323 366 W CA 0.124 57.445 57.345 -0.040 0.000 1.336 366 W CB -0.057 29.383 29.460 -0.034 0.000 1.176 366 W HN 0.469 nan 8.180 nan 0.000 0.623 367 G N -0.099 108.819 108.800 0.198 0.000 2.521 367 G HA2 0.643 4.603 3.960 -0.000 0.000 0.323 367 G HA3 0.643 4.603 3.960 -0.000 0.000 0.323 367 G C -1.421 173.582 174.900 0.172 0.000 1.211 367 G CA -0.596 44.567 45.100 0.105 0.000 0.979 367 G HN 0.233 nan 8.290 nan 0.000 0.490 368 T N 0.626 115.278 114.554 0.164 0.000 2.928 368 T HA 0.425 4.775 4.350 -0.000 0.000 0.296 368 T C -0.536 174.244 174.700 0.132 0.000 1.000 368 T CA -0.323 61.898 62.100 0.201 0.000 0.989 368 T CB 1.384 70.470 68.868 0.362 0.000 1.005 368 T HN 0.503 nan 8.240 nan 0.000 0.442 369 M N 4.734 124.398 119.600 0.106 0.000 2.072 369 M HA 0.496 4.975 4.480 -0.000 0.000 0.331 369 M C -0.918 175.410 176.300 0.047 0.000 1.004 369 M CA -0.652 54.688 55.300 0.067 0.000 0.952 369 M CB 0.515 33.150 32.600 0.057 0.000 1.511 369 M HN 0.318 nan 8.290 nan 0.000 0.422 370 V N 4.043 123.967 119.914 0.017 0.000 2.529 370 V HA 0.143 4.263 4.120 -0.000 0.000 0.292 370 V C 0.277 176.365 176.094 -0.011 0.000 1.028 370 V CA 0.209 62.511 62.300 0.003 0.000 1.074 370 V CB 0.963 32.764 31.823 -0.037 0.000 0.958 370 V HN 0.897 nan 8.190 nan 0.000 0.481 371 S N 3.652 119.368 115.700 0.026 0.000 2.532 371 S HA 0.616 5.086 4.470 -0.000 0.000 0.301 371 S C -0.393 174.285 174.600 0.130 0.000 1.083 371 S CA -0.876 57.350 58.200 0.042 0.000 1.025 371 S CB 0.876 64.126 63.200 0.084 0.000 1.056 371 S HN 0.969 nan 8.310 nan 0.000 0.494 372 H N 2.225 121.293 119.070 -0.003 0.000 2.497 372 H HA 0.695 5.251 4.556 -0.000 0.000 0.331 372 H C -0.215 175.119 175.328 0.011 0.000 1.457 372 H CA -0.779 55.267 56.048 -0.003 0.000 1.459 372 H CB 0.160 29.908 29.762 -0.023 0.000 1.728 372 H HN 0.415 nan 8.280 nan 0.000 0.691 373 R N -0.896 119.547 120.500 -0.095 0.000 2.919 373 R HA 0.245 4.585 4.340 -0.000 0.000 0.260 373 R C 1.371 177.451 176.300 -0.367 0.000 1.067 373 R CA -0.162 55.838 56.100 -0.167 0.000 1.003 373 R CB 1.324 31.589 30.300 -0.058 0.000 1.192 373 R HN 0.873 nan 8.270 nan 0.000 0.488 374 S N -0.643 114.928 115.700 -0.216 0.000 2.383 374 S HA -0.054 4.416 4.470 -0.000 0.000 0.227 374 S C 1.203 175.729 174.600 -0.123 0.000 1.026 374 S CA 0.823 58.920 58.200 -0.172 0.000 0.981 374 S CB -0.156 63.019 63.200 -0.041 0.000 0.818 374 S HN 0.701 nan 8.310 nan 0.000 0.472 375 G N 2.369 111.117 108.800 -0.087 0.000 2.696 375 G HA2 0.488 4.448 3.960 -0.000 0.000 0.329 375 G HA3 0.488 4.448 3.960 -0.000 0.000 0.329 375 G C -0.294 174.572 174.900 -0.055 0.000 0.973 375 G CA -0.454 44.613 45.100 -0.055 0.000 1.257 375 G HN 0.098 nan 8.290 nan 0.000 0.456 376 E N 0.457 120.626 120.200 -0.051 0.000 2.302 376 E HA 0.602 4.952 4.350 -0.000 0.000 0.255 376 E C 0.689 177.286 176.600 -0.006 0.000 1.099 376 E CA -0.267 56.117 56.400 -0.027 0.000 0.929 376 E CB 1.805 31.494 29.700 -0.018 0.000 1.203 376 E HN 0.531 nan 8.360 nan 0.000 0.459 377 T N -2.784 111.773 114.554 0.005 0.000 2.724 377 T HA 0.232 4.582 4.350 -0.000 0.000 0.274 377 T C 0.691 175.404 174.700 0.023 0.000 0.984 377 T CA -0.665 61.443 62.100 0.013 0.000 1.024 377 T CB 0.937 69.806 68.868 0.001 0.000 1.320 377 T HN 0.394 nan 8.240 nan 0.000 0.555 378 E N 0.201 120.417 120.200 0.028 0.000 2.502 378 E HA 0.001 4.351 4.350 -0.000 0.000 0.194 378 E C 0.038 176.658 176.600 0.034 0.000 1.062 378 E CA -0.118 56.301 56.400 0.032 0.000 0.867 378 E CB -0.241 29.480 29.700 0.034 0.000 0.888 378 E HN 0.703 nan 8.360 nan 0.000 0.510 379 D N 1.357 121.778 120.400 0.036 0.000 2.424 379 D HA -0.023 4.617 4.640 -0.000 0.000 0.244 379 D C 0.305 176.645 176.300 0.067 0.000 1.134 379 D CA -0.004 54.029 54.000 0.054 0.000 0.881 379 D CB 1.087 41.916 40.800 0.049 0.000 1.191 379 D HN 0.259 nan 8.370 nan 0.000 0.445 380 C N 3.191 122.540 119.300 0.081 0.000 2.863 380 C HA 0.278 4.738 4.460 -0.000 0.000 0.284 380 C C 1.886 176.925 174.990 0.081 0.000 1.426 380 C CA -0.983 58.067 59.018 0.053 0.000 1.782 380 C CB -2.052 25.701 27.740 0.021 0.000 2.554 380 C HN 0.651 nan 8.230 nan 0.000 0.566 381 F N 3.805 123.750 119.950 -0.008 0.000 2.091 381 F HA -0.150 4.376 4.527 -0.000 0.000 0.299 381 F C 2.179 177.971 175.800 -0.014 0.000 1.103 381 F CA 2.488 60.488 58.000 -0.001 0.000 1.228 381 F CB -0.104 38.899 39.000 0.005 0.000 0.984 381 F HN 0.369 nan 8.300 nan 0.000 0.477 382 I N -0.762 119.839 120.570 0.050 0.000 2.530 382 I HA -0.136 4.034 4.170 -0.000 0.000 0.257 382 I C 2.255 178.257 176.117 -0.190 0.000 1.179 382 I CA 1.354 62.601 61.300 -0.089 0.000 1.440 382 I CB -1.298 36.718 38.000 0.027 0.000 1.087 382 I HN 0.162 nan 8.210 nan 0.000 0.440 383 A N 1.577 124.295 122.820 -0.170 0.000 1.930 383 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 383 A C 1.781 179.235 177.584 -0.218 0.000 1.175 383 A CA 2.214 54.138 52.037 -0.189 0.000 0.627 383 A CB -0.809 18.096 19.000 -0.157 0.000 0.815 383 A HN 0.527 nan 8.150 nan 0.000 0.443 384 D N -0.976 119.277 120.400 -0.245 0.000 2.194 384 D HA -0.030 4.610 4.640 -0.000 0.000 0.204 384 D C 1.754 177.879 176.300 -0.290 0.000 0.964 384 D CA 0.674 54.547 54.000 -0.210 0.000 0.846 384 D CB -0.034 40.656 40.800 -0.183 0.000 0.962 384 D HN 0.333 nan 8.370 nan 0.000 0.490 385 L N 0.259 121.202 121.223 -0.467 0.000 2.056 385 L HA -0.069 4.271 4.340 -0.000 0.000 0.207 385 L C 2.070 178.790 176.870 -0.249 0.000 1.078 385 L CA 1.236 55.837 54.840 -0.399 0.000 0.749 385 L CB -0.450 41.365 42.059 -0.407 0.000 0.901 385 L HN -0.005 nan 8.230 nan 0.000 0.433 386 V N -1.343 118.441 119.914 -0.217 0.000 2.427 386 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 386 V C 2.314 178.293 176.094 -0.192 0.000 1.051 386 V CA 1.775 63.968 62.300 -0.179 0.000 1.048 386 V CB 0.111 31.852 31.823 -0.137 0.000 0.666 386 V HN 0.333 nan 8.190 nan 0.000 0.456 387 V N 0.579 120.374 119.914 -0.198 0.000 2.323 387 V HA -0.038 4.082 4.120 -0.000 0.000 0.244 387 V C 2.705 178.699 176.094 -0.166 0.000 1.041 387 V CA 1.946 64.126 62.300 -0.200 0.000 1.025 387 V CB -1.323 30.339 31.823 -0.268 0.000 0.656 387 V HN 0.598 nan 8.190 nan 0.000 0.451 388 G N -0.345 108.389 108.800 -0.111 0.000 2.422 388 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.218 388 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.218 388 G C 1.448 176.242 174.900 -0.178 0.000 1.140 388 G CA 0.441 45.501 45.100 -0.066 0.000 0.775 388 G HN 0.474 nan 8.290 nan 0.000 0.545 389 L N -0.310 120.749 121.223 -0.273 0.000 2.599 389 L HA 0.153 4.493 4.340 -0.000 0.000 0.230 389 L C 1.378 177.839 176.870 -0.682 0.000 1.141 389 L CA -0.535 54.046 54.840 -0.432 0.000 0.877 389 L CB -0.201 41.543 42.059 -0.526 0.000 1.009 389 L HN 0.238 nan 8.230 nan 0.000 0.447 390 C N 1.445 120.407 119.300 -0.562 0.000 4.165 390 C HA -0.227 4.233 4.460 -0.000 0.000 0.299 390 C C 2.268 177.099 174.990 -0.265 0.000 1.445 390 C CA 0.921 59.653 59.018 -0.476 0.000 2.029 390 C CB -2.029 25.244 27.740 -0.778 0.000 1.288 390 C HN 0.763 nan 8.230 nan 0.000 0.752 391 T N -3.186 111.261 114.554 -0.178 0.000 2.985 391 T HA 0.284 4.634 4.350 -0.000 0.000 0.266 391 T C 1.912 176.602 174.700 -0.017 0.000 1.076 391 T CA 1.933 64.009 62.100 -0.040 0.000 1.135 391 T CB -0.068 68.792 68.868 -0.013 0.000 0.890 391 T HN 2.240 nan 8.240 nan 0.000 0.480 392 G N 1.531 110.305 108.800 -0.045 0.000 2.212 392 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.266 392 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.266 392 G C -0.068 174.863 174.900 0.050 0.000 0.978 392 G CA 0.396 45.488 45.100 -0.014 0.000 0.632 392 G HN 1.072 nan 8.290 nan 0.000 0.537 393 Q N -0.941 118.892 119.800 0.056 0.000 2.281 393 Q HA 0.768 5.108 4.340 -0.000 0.000 0.263 393 Q C -1.104 174.903 176.000 0.012 0.000 0.989 393 Q CA -1.093 54.747 55.803 0.062 0.000 0.852 393 Q CB 2.329 31.177 28.738 0.184 0.000 1.337 393 Q HN 0.645 nan 8.270 nan 0.000 0.418 394 I N 1.599 122.159 120.570 -0.016 0.000 2.582 394 I HA 0.477 4.647 4.170 -0.000 0.000 0.292 394 I C -1.518 174.543 176.117 -0.093 0.000 1.066 394 I CA -0.806 60.464 61.300 -0.050 0.000 1.053 394 I CB 2.064 40.030 38.000 -0.056 0.000 1.241 394 I HN 0.731 nan 8.210 nan 0.000 0.421 395 K N 5.327 125.636 120.400 -0.151 0.000 2.478 395 K HA 0.280 4.600 4.320 -0.000 0.000 0.236 395 K C -0.653 175.626 176.600 -0.535 0.000 1.021 395 K CA -0.167 55.971 56.287 -0.249 0.000 1.010 395 K CB 1.001 33.384 32.500 -0.196 0.000 1.331 395 K HN 0.667 nan 8.250 nan 0.000 0.470 396 T N 2.359 116.656 114.554 -0.429 0.000 3.374 396 T HA 0.345 4.695 4.350 -0.000 0.000 0.267 396 T C -0.022 174.611 174.700 -0.112 0.000 0.996 396 T CA 0.446 62.235 62.100 -0.519 0.000 0.977 396 T CB -0.150 68.473 68.868 -0.409 0.000 1.149 396 T HN 0.922 nan 8.240 nan 0.000 0.517 397 G N 1.171 109.929 108.800 -0.069 0.000 2.756 397 G HA2 0.259 4.219 3.960 -0.000 0.000 0.678 397 G HA3 0.259 4.219 3.960 -0.000 0.000 0.678 397 G C -0.013 175.092 174.900 0.341 0.000 1.349 397 G CA -0.552 44.720 45.100 0.286 0.000 0.847 397 G HN 0.878 nan 8.290 nan 0.000 0.548 398 A N 0.774 123.704 122.820 0.183 0.000 2.346 398 A HA 0.732 5.052 4.320 -0.000 0.000 0.252 398 A C -1.013 176.495 177.584 -0.125 0.000 1.089 398 A CA -0.244 51.795 52.037 0.004 0.000 0.797 398 A CB 0.312 19.224 19.000 -0.146 0.000 1.047 398 A HN 0.909 nan 8.150 nan 0.000 0.494 399 P HA 0.230 nan 4.420 nan 0.000 0.218 399 P C -0.716 176.235 177.300 -0.581 0.000 1.793 399 P CA 0.179 62.962 63.100 -0.529 0.000 0.941 399 P CB -0.544 30.638 31.700 -0.865 0.000 1.919 400 C N 1.936 121.003 119.300 -0.389 0.000 2.985 400 C HA 0.596 5.056 4.460 -0.000 0.000 0.332 400 C C -0.856 174.083 174.990 -0.084 0.000 1.164 400 C CA -0.220 58.636 59.018 -0.271 0.000 1.347 400 C CB 0.641 28.166 27.740 -0.358 0.000 1.764 400 C HN 0.561 nan 8.230 nan 0.000 0.489 401 R N 3.792 124.277 120.500 -0.024 0.000 1.124 401 R HA -0.097 4.243 4.340 -0.000 0.000 0.425 401 R C 0.673 176.992 176.300 0.031 0.000 1.336 401 R CA 0.593 56.701 56.100 0.013 0.000 0.984 401 R CB -1.233 29.077 30.300 0.016 0.000 3.079 401 R HN 0.926 nan 8.270 nan 0.000 0.509 402 S N 1.599 117.320 115.700 0.035 0.000 2.507 402 S HA -0.141 4.329 4.470 -0.000 0.000 0.235 402 S C 1.625 176.251 174.600 0.044 0.000 0.988 402 S CA 1.319 59.545 58.200 0.044 0.000 0.944 402 S CB -0.057 63.167 63.200 0.040 0.000 0.762 402 S HN 0.685 nan 8.310 nan 0.000 0.526 403 E N 1.026 121.249 120.200 0.039 0.000 2.427 403 E HA -0.023 4.327 4.350 -0.000 0.000 0.196 403 E C 1.506 178.128 176.600 0.036 0.000 1.028 403 E CA 0.551 56.971 56.400 0.033 0.000 0.864 403 E CB 0.014 29.730 29.700 0.026 0.000 0.813 403 E HN 0.227 nan 8.360 nan 0.000 0.514 404 R N 0.235 120.769 120.500 0.058 0.000 2.072 404 R HA 0.230 4.570 4.340 -0.000 0.000 0.214 404 R C 2.320 178.666 176.300 0.076 0.000 1.168 404 R CA 0.327 56.475 56.100 0.080 0.000 1.020 404 R CB -0.728 29.669 30.300 0.161 0.000 0.914 404 R HN 0.085 nan 8.270 nan 0.000 0.449 405 L N 1.058 122.376 121.223 0.159 0.000 2.187 405 L HA -0.045 4.295 4.340 -0.000 0.000 0.213 405 L C 2.117 179.062 176.870 0.125 0.000 1.100 405 L CA 1.907 56.875 54.840 0.214 0.000 0.765 405 L CB -1.570 40.570 42.059 0.135 0.000 0.904 405 L HN 0.215 nan 8.230 nan 0.000 0.437 406 A N -0.007 122.847 122.820 0.056 0.000 1.892 406 A HA -0.262 4.057 4.320 -0.000 0.000 0.218 406 A C 2.388 179.973 177.584 0.001 0.000 1.188 406 A CA 1.942 53.998 52.037 0.032 0.000 0.631 406 A CB -0.326 18.688 19.000 0.023 0.000 0.822 406 A HN 0.263 nan 8.150 nan 0.000 0.447 407 K N -1.011 119.343 120.400 -0.076 0.000 2.001 407 K HA -0.057 4.263 4.320 -0.000 0.000 0.208 407 K C 1.739 178.264 176.600 -0.125 0.000 1.048 407 K CA 1.631 57.821 56.287 -0.162 0.000 0.932 407 K CB -0.728 31.586 32.500 -0.310 0.000 0.715 407 K HN 0.553 nan 8.250 nan 0.000 0.437 408 Y N 1.710 122.065 120.300 0.091 0.000 2.207 408 Y HA -0.192 4.358 4.550 -0.000 0.000 0.287 408 Y C 1.902 177.884 175.900 0.138 0.000 1.156 408 Y CA 1.068 59.281 58.100 0.189 0.000 1.182 408 Y CB -0.634 37.988 38.460 0.270 0.000 0.979 408 Y HN 0.158 nan 8.280 nan 0.000 0.521 409 N N -0.086 118.748 118.700 0.223 0.000 2.188 409 N HA -0.176 4.564 4.740 -0.000 0.000 0.184 409 N C 1.904 177.446 175.510 0.053 0.000 1.018 409 N CA 1.275 54.407 53.050 0.136 0.000 0.858 409 N CB -0.402 38.144 38.487 0.099 0.000 0.989 409 N HN 0.368 nan 8.380 nan 0.000 0.426 410 Q N 1.252 121.058 119.800 0.009 0.000 2.050 410 Q HA 0.057 4.397 4.340 -0.000 0.000 0.202 410 Q C 1.969 177.895 176.000 -0.123 0.000 0.980 410 Q CA 1.175 56.954 55.803 -0.040 0.000 0.840 410 Q CB -0.378 28.333 28.738 -0.045 0.000 0.898 410 Q HN 0.392 nan 8.270 nan 0.000 0.424 411 I N -0.086 120.354 120.570 -0.217 0.000 2.361 411 I HA -0.269 3.901 4.170 -0.000 0.000 0.251 411 I C 2.061 177.903 176.117 -0.459 0.000 1.133 411 I CA 0.828 61.839 61.300 -0.482 0.000 1.413 411 I CB -0.269 37.198 38.000 -0.888 0.000 1.073 411 I HN 0.235 nan 8.210 nan 0.000 0.424 412 L N 0.161 121.264 121.223 -0.199 0.000 2.093 412 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 412 L C 2.759 179.604 176.870 -0.042 0.000 1.085 412 L CA 1.301 56.134 54.840 -0.012 0.000 0.755 412 L CB -0.404 41.731 42.059 0.128 0.000 0.904 412 L HN 0.189 nan 8.230 nan 0.000 0.435 413 R N -0.223 120.246 120.500 -0.051 0.000 2.090 413 R HA -0.063 4.277 4.340 -0.000 0.000 0.228 413 R C 2.240 178.503 176.300 -0.061 0.000 1.110 413 R CA 1.090 57.172 56.100 -0.030 0.000 0.973 413 R CB -0.185 30.112 30.300 -0.004 0.000 0.869 413 R HN 0.329 nan 8.270 nan 0.000 0.440 414 I N 0.730 121.214 120.570 -0.142 0.000 2.252 414 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 414 I C 2.601 178.576 176.117 -0.236 0.000 1.102 414 I CA 1.240 62.389 61.300 -0.250 0.000 1.385 414 I CB -0.352 37.371 38.000 -0.461 0.000 1.064 414 I HN 0.276 nan 8.210 nan 0.000 0.414 415 E N 1.382 121.460 120.200 -0.202 0.000 2.118 415 E HA -0.314 4.036 4.350 -0.000 0.000 0.195 415 E C 2.071 178.635 176.600 -0.059 0.000 0.992 415 E CA 1.586 57.913 56.400 -0.122 0.000 0.804 415 E CB -0.041 29.620 29.700 -0.066 0.000 0.741 415 E HN 0.494 nan 8.360 nan 0.000 0.458 416 E N 0.223 120.399 120.200 -0.041 0.000 2.077 416 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 416 E C 1.958 178.558 176.600 -0.000 0.000 0.989 416 E CA 1.173 57.568 56.400 -0.009 0.000 0.800 416 E CB 0.071 29.772 29.700 0.002 0.000 0.746 416 E HN 0.348 nan 8.360 nan 0.000 0.452 417 E N 0.175 120.375 120.200 -0.001 0.000 2.077 417 E HA -0.172 4.177 4.350 -0.000 0.000 0.193 417 E C 2.206 178.830 176.600 0.039 0.000 0.989 417 E CA 0.939 57.364 56.400 0.041 0.000 0.800 417 E CB -0.005 29.758 29.700 0.105 0.000 0.746 417 E HN 0.337 nan 8.360 nan 0.000 0.452 418 L N -0.147 121.072 121.223 -0.006 0.000 2.201 418 L HA -0.024 4.316 4.340 -0.000 0.000 0.212 418 L C 1.557 178.434 176.870 0.013 0.000 1.105 418 L CA 0.572 55.414 54.840 0.002 0.000 0.775 418 L CB -0.892 41.136 42.059 -0.051 0.000 0.913 418 L HN 0.276 nan 8.230 nan 0.000 0.440 419 G N -0.179 108.626 108.800 0.008 0.000 2.528 419 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.262 419 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.262 419 G C 0.714 175.623 174.900 0.015 0.000 1.200 419 G CA 0.136 45.245 45.100 0.014 0.000 0.951 419 G HN 0.150 nan 8.290 nan 0.000 0.566 420 S N 0.749 116.460 115.700 0.019 0.000 2.423 420 S HA 0.121 4.591 4.470 -0.000 0.000 0.231 420 S C 2.185 176.801 174.600 0.025 0.000 1.014 420 S CA 1.670 59.883 58.200 0.021 0.000 0.965 420 S CB -0.231 62.982 63.200 0.021 0.000 0.785 420 S HN 1.706 nan 8.310 nan 0.000 0.495 421 G N 0.906 109.721 108.800 0.025 0.000 3.234 421 G HA2 0.411 4.371 3.960 -0.000 0.000 0.221 421 G HA3 0.411 4.371 3.960 -0.000 0.000 0.221 421 G C 0.145 175.059 174.900 0.024 0.000 1.229 421 G CA 0.066 45.182 45.100 0.027 0.000 0.909 421 G HN 0.515 nan 8.290 nan 0.000 0.510 422 A N 0.829 123.663 122.820 0.023 0.000 2.343 422 A HA 0.567 4.887 4.320 -0.000 0.000 0.305 422 A C 0.294 177.911 177.584 0.055 0.000 1.308 422 A CA -0.512 51.536 52.037 0.018 0.000 0.949 422 A CB 0.320 19.324 19.000 0.007 0.000 1.148 422 A HN 0.318 nan 8.150 nan 0.000 0.545 423 K N 1.701 122.132 120.400 0.052 0.000 2.234 423 K HA 0.354 4.674 4.320 -0.000 0.000 0.282 423 K C -0.865 175.825 176.600 0.150 0.000 1.039 423 K CA -0.038 56.298 56.287 0.082 0.000 0.928 423 K CB 1.000 33.523 32.500 0.038 0.000 1.039 423 K HN 0.588 nan 8.250 nan 0.000 0.470 424 F N 2.267 122.231 119.950 0.023 0.000 2.415 424 F HA 0.337 4.864 4.527 -0.000 0.000 0.348 424 F C 1.044 176.871 175.800 0.045 0.000 1.119 424 F CA -0.936 57.091 58.000 0.045 0.000 1.069 424 F CB 1.000 40.031 39.000 0.052 0.000 1.124 424 F HN 0.688 nan 8.300 nan 0.000 0.472 425 A N 5.056 127.545 122.820 -0.553 0.000 1.948 425 A HA 0.124 4.444 4.320 -0.000 0.000 0.220 425 A C 2.003 179.294 177.584 -0.487 0.000 1.177 425 A CA 1.698 53.472 52.037 -0.439 0.000 0.636 425 A CB -1.647 17.171 19.000 -0.303 0.000 0.815 425 A HN 1.735 nan 8.150 nan 0.000 0.449 426 G N -0.624 107.541 108.800 -1.058 0.000 2.652 426 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.318 426 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.318 426 G C 0.979 175.832 174.900 -0.079 0.000 1.295 426 G CA 0.728 45.568 45.100 -0.434 0.000 0.999 426 G HN 0.382 nan 8.290 nan 0.000 0.548 427 K N 2.121 122.547 120.400 0.043 0.000 2.211 427 K HA -0.046 4.274 4.320 -0.000 0.000 0.203 427 K C 1.754 178.441 176.600 0.145 0.000 1.050 427 K CA 1.423 57.797 56.287 0.146 0.000 0.945 427 K CB -0.453 32.102 32.500 0.090 0.000 0.732 427 K HN 0.772 nan 8.250 nan 0.000 0.451 428 N N 0.968 119.686 118.700 0.030 0.000 2.455 428 N HA -0.017 4.723 4.740 -0.000 0.000 0.258 428 N C 1.015 176.458 175.510 -0.111 0.000 1.158 428 N CA -0.200 52.807 53.050 -0.071 0.000 0.893 428 N CB -0.338 38.114 38.487 -0.060 0.000 1.173 428 N HN 0.117 nan 8.380 nan 0.000 0.503 429 F N 0.906 120.775 119.950 -0.134 0.000 2.293 429 F HA 0.155 4.682 4.527 -0.000 0.000 0.300 429 F C 2.141 177.891 175.800 -0.084 0.000 1.086 429 F CA 0.166 58.078 58.000 -0.146 0.000 1.375 429 F CB -0.322 38.576 39.000 -0.170 0.000 1.045 429 F HN -0.104 nan 8.300 nan 0.000 0.516 430 R N 1.125 120.953 120.500 -1.121 0.000 2.105 430 R HA 0.099 4.438 4.340 -0.000 0.000 0.239 430 R C 0.315 176.441 176.300 -0.289 0.000 1.135 430 R CA 1.201 56.843 56.100 -0.762 0.000 0.967 430 R CB -0.414 29.433 30.300 -0.756 0.000 0.861 430 R HN 0.421 nan 8.270 nan 0.000 0.442 431 A N 0.062 122.755 122.820 -0.213 0.000 3.044 431 A HA 0.223 4.543 4.320 -0.000 0.000 0.289 431 A C -2.172 175.370 177.584 -0.069 0.000 1.236 431 A CA -0.962 51.022 52.037 -0.089 0.000 0.871 431 A CB 0.814 19.778 19.000 -0.060 0.000 1.424 431 A HN -0.012 nan 8.150 nan 0.000 0.564 432 P HA 0.036 nan 4.420 nan 0.000 0.224 432 P C 0.666 177.953 177.300 -0.022 0.000 1.157 432 P CA 1.326 64.396 63.100 -0.050 0.000 0.799 432 P CB 0.240 31.900 31.700 -0.065 0.000 0.809 433 S N 0.000 115.698 115.700 -0.003 0.000 2.498 433 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 433 S CA 0.000 58.232 58.200 0.053 0.000 1.107 433 S CB 0.000 63.241 63.200 0.068 0.000 0.593 433 S HN 0.000 nan 8.310 nan 0.000 0.517