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 1pdz_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 0.000 174.608 174.600 0.013 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 1 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 2 I N 2.747 123.321 120.570 0.007 0.000 2.337 2 I HA 0.195 4.365 4.170 -0.000 0.000 0.291 2 I C 1.735 177.885 176.117 0.056 0.000 1.046 2 I CA -0.056 61.270 61.300 0.043 0.000 1.324 2 I CB 1.302 39.315 38.000 0.021 0.000 1.409 2 I HN 0.896 nan 8.210 nan 0.000 0.494 3 T N 2.182 116.793 114.554 0.096 0.000 3.057 3 T HA 0.146 4.496 4.350 -0.000 0.000 0.254 3 T C 0.511 175.253 174.700 0.070 0.000 1.094 3 T CA 0.133 62.274 62.100 0.069 0.000 1.088 3 T CB 0.244 69.148 68.868 0.060 0.000 0.934 3 T HN 0.565 nan 8.240 nan 0.000 0.497 4 K N 0.108 120.593 120.400 0.141 0.000 2.589 4 K HA 0.524 4.844 4.320 -0.000 0.000 0.265 4 K C -2.465 174.288 176.600 0.255 0.000 0.935 4 K CA -0.735 55.645 56.287 0.154 0.000 0.850 4 K CB 2.470 35.003 32.500 0.055 0.000 1.372 4 K HN -0.006 nan 8.250 nan 0.000 0.420 5 V N 3.937 123.983 119.914 0.220 0.000 2.569 5 V HA 0.578 4.698 4.120 -0.000 0.000 0.301 5 V C -1.393 174.856 176.094 0.258 0.000 1.044 5 V CA -0.777 61.651 62.300 0.213 0.000 0.874 5 V CB 1.454 33.350 31.823 0.122 0.000 1.002 5 V HN 0.703 nan 8.190 nan 0.000 0.424 6 F N 4.140 124.156 119.950 0.109 0.000 2.585 6 F HA 0.842 5.369 4.527 -0.000 0.000 0.319 6 F C 0.010 175.846 175.800 0.060 0.000 1.165 6 F CA -0.362 57.688 58.000 0.083 0.000 0.949 6 F CB 1.374 40.435 39.000 0.102 0.000 1.218 6 F HN 0.656 nan 8.300 nan 0.000 0.453 7 A N 6.449 128.923 122.820 -0.577 0.000 2.282 7 A HA 0.933 5.253 4.320 -0.000 0.000 0.319 7 A C -0.747 176.466 177.584 -0.619 0.000 1.121 7 A CA -0.676 51.114 52.037 -0.412 0.000 0.836 7 A CB 1.088 19.927 19.000 -0.269 0.000 1.146 7 A HN 0.969 nan 8.150 nan 0.000 0.494 8 R N -0.427 119.917 120.500 -0.259 0.000 2.781 8 R HA 0.687 5.027 4.340 -0.000 0.000 0.269 8 R C -1.412 174.809 176.300 -0.132 0.000 1.025 8 R CA -0.583 55.437 56.100 -0.134 0.000 0.914 8 R CB 0.988 31.340 30.300 0.087 0.000 1.236 8 R HN 0.439 nan 8.270 nan 0.000 0.465 9 T N 2.343 116.821 114.554 -0.127 0.000 2.799 9 T HA 0.521 4.871 4.350 -0.000 0.000 0.286 9 T C 0.179 174.730 174.700 -0.248 0.000 0.973 9 T CA -0.497 61.439 62.100 -0.273 0.000 1.035 9 T CB 0.417 69.046 68.868 -0.399 0.000 0.932 9 T HN 0.499 nan 8.240 nan 0.000 0.469 10 I N -1.370 119.002 120.570 -0.331 0.000 3.322 10 I HA 0.802 4.972 4.170 -0.000 0.000 0.313 10 I C -1.431 174.404 176.117 -0.470 0.000 1.129 10 I CA -1.602 59.568 61.300 -0.217 0.000 0.963 10 I CB 1.699 39.671 38.000 -0.046 0.000 1.273 10 I HN 0.322 nan 8.210 nan 0.000 0.473 11 F N 1.393 121.317 119.950 -0.043 0.000 2.469 11 F HA 0.426 4.953 4.527 -0.000 0.000 0.332 11 F C 0.065 175.839 175.800 -0.043 0.000 1.103 11 F CA -0.484 57.487 58.000 -0.047 0.000 0.979 11 F CB 1.199 40.188 39.000 -0.019 0.000 1.137 11 F HN 0.613 nan 8.300 nan 0.000 0.463 12 D N -0.381 120.059 120.400 0.066 0.000 2.414 12 D HA 0.109 4.749 4.640 -0.000 0.000 0.251 12 D C 1.174 177.504 176.300 0.049 0.000 1.252 12 D CA -0.245 53.770 54.000 0.025 0.000 0.999 12 D CB 0.340 41.123 40.800 -0.029 0.000 1.093 12 D HN 0.416 nan 8.370 nan 0.000 0.515 13 S N -0.805 114.903 115.700 0.013 0.000 2.493 13 S HA -0.190 4.280 4.470 -0.000 0.000 0.243 13 S C 1.356 175.958 174.600 0.004 0.000 0.991 13 S CA 0.523 58.728 58.200 0.007 0.000 0.957 13 S CB -0.449 62.742 63.200 -0.015 0.000 0.756 13 S HN 0.521 nan 8.310 nan 0.000 0.521 14 R N 0.306 120.808 120.500 0.004 0.000 2.362 14 R HA 0.295 4.635 4.340 -0.000 0.000 0.227 14 R C 1.365 177.678 176.300 0.023 0.000 0.905 14 R CA 0.445 56.545 56.100 0.001 0.000 1.067 14 R CB 0.262 30.551 30.300 -0.019 0.000 1.078 14 R HN 0.563 nan 8.270 nan 0.000 0.516 15 G N 1.506 110.346 108.800 0.067 0.000 2.144 15 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 15 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 15 G C -0.406 174.627 174.900 0.222 0.000 0.988 15 G CA -0.285 44.881 45.100 0.111 0.000 0.659 15 G HN 0.373 nan 8.290 nan 0.000 0.522 16 N N 1.080 119.872 118.700 0.154 0.000 2.417 16 N HA 0.598 5.338 4.740 -0.000 0.000 0.300 16 N C -2.799 172.673 175.510 -0.063 0.000 1.102 16 N CA -1.787 51.313 53.050 0.083 0.000 0.886 16 N CB 1.901 40.386 38.487 -0.004 0.000 1.203 16 N HN 0.002 nan 8.380 nan 0.000 0.496 17 P HA 0.103 nan 4.420 nan 0.000 0.269 17 P C -0.637 176.408 177.300 -0.426 0.000 1.215 17 P CA 0.083 62.784 63.100 -0.664 0.000 0.780 17 P CB 0.912 32.119 31.700 -0.821 0.000 0.898 18 T N 0.506 114.804 114.554 -0.427 0.000 2.802 18 T HA 0.344 4.694 4.350 -0.000 0.000 0.311 18 T C -1.252 173.285 174.700 -0.271 0.000 1.405 18 T CA -0.522 61.409 62.100 -0.282 0.000 1.016 18 T CB 0.666 69.423 68.868 -0.185 0.000 1.352 18 T HN -0.048 nan 8.240 nan 0.000 0.498 19 V N 2.715 122.505 119.914 -0.207 0.000 2.607 19 V HA 0.547 4.667 4.120 -0.000 0.000 0.289 19 V C 0.237 176.251 176.094 -0.132 0.000 1.053 19 V CA -0.212 61.981 62.300 -0.178 0.000 0.996 19 V CB 1.351 33.081 31.823 -0.155 0.000 0.995 19 V HN 0.841 nan 8.190 nan 0.000 0.476 20 E N 3.287 123.419 120.200 -0.113 0.000 2.246 20 E HA 0.606 4.955 4.350 -0.000 0.000 0.266 20 E C -1.874 174.697 176.600 -0.049 0.000 0.880 20 E CA -0.492 55.868 56.400 -0.066 0.000 0.762 20 E CB 2.183 31.861 29.700 -0.037 0.000 1.180 20 E HN 0.448 nan 8.360 nan 0.000 0.416 21 V N 3.751 123.647 119.914 -0.031 0.000 2.513 21 V HA 0.346 4.466 4.120 -0.000 0.000 0.299 21 V C -0.739 175.376 176.094 0.035 0.000 1.035 21 V CA -0.780 61.518 62.300 -0.004 0.000 0.889 21 V CB 1.900 33.712 31.823 -0.019 0.000 0.988 21 V HN 0.726 nan 8.190 nan 0.000 0.440 22 D N 3.391 123.848 120.400 0.096 0.000 2.192 22 D HA 0.698 5.338 4.640 -0.000 0.000 0.246 22 D C -0.807 175.540 176.300 0.079 0.000 1.042 22 D CA -0.061 53.976 54.000 0.061 0.000 0.847 22 D CB 2.104 43.016 40.800 0.186 0.000 1.186 22 D HN 0.440 nan 8.370 nan 0.000 0.461 23 L N 2.687 123.882 121.223 -0.046 0.000 2.408 23 L HA 0.532 4.872 4.340 -0.000 0.000 0.268 23 L C -1.778 175.072 176.870 -0.033 0.000 0.986 23 L CA -0.633 54.254 54.840 0.077 0.000 0.820 23 L CB 1.262 43.387 42.059 0.110 0.000 1.303 23 L HN 0.306 nan 8.230 nan 0.000 0.411 24 Y N 1.965 122.348 120.300 0.138 0.000 2.485 24 Y HA 0.767 5.317 4.550 -0.000 0.000 0.345 24 Y C 0.423 176.407 175.900 0.139 0.000 0.998 24 Y CA -0.362 57.816 58.100 0.129 0.000 1.059 24 Y CB 2.438 40.931 38.460 0.056 0.000 1.234 24 Y HN 0.669 nan 8.280 nan 0.000 0.461 25 T N -3.354 111.393 114.554 0.322 0.000 2.804 25 T HA 0.303 4.652 4.350 -0.000 0.000 0.290 25 T C 0.482 175.298 174.700 0.193 0.000 1.099 25 T CA -0.785 61.441 62.100 0.211 0.000 1.011 25 T CB 1.282 70.251 68.868 0.168 0.000 1.291 25 T HN 0.352 nan 8.240 nan 0.000 0.523 26 S N -0.012 115.763 115.700 0.125 0.000 2.507 26 S HA 0.006 4.476 4.470 -0.000 0.000 0.235 26 S C 1.703 176.370 174.600 0.111 0.000 0.988 26 S CA 0.334 58.592 58.200 0.098 0.000 0.944 26 S CB -0.305 62.930 63.200 0.058 0.000 0.762 26 S HN 0.481 nan 8.310 nan 0.000 0.526 27 K N 0.738 121.236 120.400 0.164 0.000 2.365 27 K HA 0.213 4.533 4.320 -0.000 0.000 0.197 27 K C 1.293 177.982 176.600 0.148 0.000 1.042 27 K CA 0.585 56.986 56.287 0.190 0.000 0.987 27 K CB -0.018 32.656 32.500 0.289 0.000 0.779 27 K HN 0.439 nan 8.250 nan 0.000 0.484 28 G N 0.735 109.616 108.800 0.134 0.000 2.270 28 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.268 28 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.268 28 G C -1.818 172.872 174.900 -0.349 0.000 1.312 28 G CA -0.556 44.496 45.100 -0.079 0.000 1.050 28 G HN 0.112 nan 8.290 nan 0.000 0.474 29 L N 0.078 120.885 121.223 -0.694 0.000 2.312 29 L HA 0.873 5.213 4.340 -0.000 0.000 0.281 29 L C -1.148 175.027 176.870 -1.157 0.000 1.070 29 L CA -0.681 53.545 54.840 -1.023 0.000 0.805 29 L CB 0.608 42.177 42.059 -0.817 0.000 1.174 29 L HN 0.440 nan 8.230 nan 0.000 0.434 30 F N 4.745 124.508 119.950 -0.312 0.000 2.499 30 F HA 0.548 5.075 4.527 -0.000 0.000 0.333 30 F C 0.003 175.723 175.800 -0.134 0.000 1.138 30 F CA -0.551 57.355 58.000 -0.157 0.000 0.945 30 F CB 1.375 40.313 39.000 -0.103 0.000 1.181 30 F HN 0.475 nan 8.300 nan 0.000 0.435 31 R N 2.474 122.978 120.500 0.008 0.000 2.514 31 R HA 0.931 5.271 4.340 -0.000 0.000 0.301 31 R C -1.452 174.869 176.300 0.036 0.000 0.962 31 R CA -0.549 55.553 56.100 0.004 0.000 0.882 31 R CB 1.504 31.787 30.300 -0.029 0.000 1.143 31 R HN 0.781 nan 8.270 nan 0.000 0.452 32 A N 2.484 125.309 122.820 0.009 0.000 2.515 32 A HA 0.809 5.129 4.320 -0.000 0.000 0.298 32 A C -1.584 175.975 177.584 -0.042 0.000 1.059 32 A CA -0.580 51.446 52.037 -0.019 0.000 0.698 32 A CB 1.946 20.904 19.000 -0.071 0.000 1.289 32 A HN 0.849 nan 8.150 nan 0.000 0.404 33 A N 0.675 123.466 122.820 -0.048 0.000 2.380 33 A HA 0.766 5.086 4.320 -0.000 0.000 0.315 33 A C -0.828 176.707 177.584 -0.081 0.000 1.101 33 A CA -0.524 51.478 52.037 -0.059 0.000 0.771 33 A CB 1.336 20.314 19.000 -0.037 0.000 1.287 33 A HN 1.288 nan 8.150 nan 0.000 0.436 34 V N 3.435 123.295 119.914 -0.090 0.000 2.472 34 V HA 0.495 4.615 4.120 -0.000 0.000 0.290 34 V C -1.839 174.207 176.094 -0.081 0.000 1.037 34 V CA -1.130 61.113 62.300 -0.094 0.000 0.908 34 V CB 1.439 33.201 31.823 -0.102 0.000 0.985 34 V HN 0.910 nan 8.190 nan 0.000 0.454 35 P HA 0.361 nan 4.420 nan 0.000 0.301 35 P C 0.593 177.851 177.300 -0.069 0.000 1.309 35 P CA -0.296 62.767 63.100 -0.063 0.000 0.782 35 P CB 0.943 32.616 31.700 -0.045 0.000 1.282 36 S N -0.815 114.841 115.700 -0.073 0.000 4.257 36 S HA 0.050 4.520 4.470 -0.000 0.000 0.534 36 S C 0.994 175.560 174.600 -0.057 0.000 0.944 36 S CA 1.938 60.096 58.200 -0.069 0.000 3.358 36 S CB -1.618 61.538 63.200 -0.073 0.000 2.330 36 S HN 1.185 nan 8.310 nan 0.000 0.246 37 G N -1.167 107.609 108.800 -0.041 0.000 2.525 37 G HA2 0.468 4.428 3.960 -0.000 0.000 0.685 37 G HA3 0.468 4.428 3.960 -0.000 0.000 0.685 37 G C -0.829 174.059 174.900 -0.021 0.000 1.285 37 G CA -0.251 44.831 45.100 -0.030 0.000 0.849 37 G HN 1.377 nan 8.290 nan 0.000 0.653 38 A N 0.794 123.608 122.820 -0.010 0.000 2.279 38 A HA 0.691 5.011 4.320 -0.000 0.000 0.306 38 A C 1.440 179.017 177.584 -0.012 0.000 1.300 38 A CA 0.691 52.725 52.037 -0.005 0.000 0.925 38 A CB 0.324 19.327 19.000 0.005 0.000 1.152 38 A HN 1.962 nan 8.150 nan 0.000 0.544 39 S N 1.407 117.099 115.700 -0.014 0.000 2.537 39 S HA 0.068 4.538 4.470 -0.000 0.000 0.240 39 S C 0.528 175.121 174.600 -0.012 0.000 0.981 39 S CA 1.108 59.298 58.200 -0.017 0.000 0.948 39 S CB -0.188 63.004 63.200 -0.014 0.000 0.759 39 S HN 0.798 nan 8.310 nan 0.000 0.531 40 T N -0.142 114.407 114.554 -0.008 0.000 3.841 40 T HA 0.542 4.892 4.350 -0.000 0.000 0.428 40 T C -0.521 174.174 174.700 -0.009 0.000 1.447 40 T CA -0.227 61.868 62.100 -0.008 0.000 1.135 40 T CB 1.332 70.196 68.868 -0.006 0.000 1.389 40 T HN 0.466 nan 8.240 nan 0.000 0.461 41 G N 0.547 109.339 108.800 -0.014 0.000 2.608 41 G HA2 0.563 4.523 3.960 -0.000 0.000 0.291 41 G HA3 0.563 4.523 3.960 -0.000 0.000 0.291 41 G C -0.123 174.751 174.900 -0.044 0.000 1.425 41 G CA -0.422 44.663 45.100 -0.024 0.000 0.787 41 G HN 0.617 nan 8.290 nan 0.000 0.484 42 V N -0.583 119.268 119.914 -0.105 0.000 3.661 42 V HA 0.182 4.302 4.120 -0.000 0.000 0.271 42 V C 1.505 177.535 176.094 -0.106 0.000 1.315 42 V CA 1.077 63.290 62.300 -0.144 0.000 1.072 42 V CB -0.447 31.236 31.823 -0.232 0.000 0.830 42 V HN 0.812 nan 8.190 nan 0.000 0.443 43 H N 0.297 119.379 119.070 0.019 0.000 2.545 43 H HA 0.218 4.774 4.556 -0.000 0.000 0.283 43 H C 1.098 176.436 175.328 0.017 0.000 0.997 43 H CA 0.188 56.249 56.048 0.021 0.000 1.269 43 H CB 0.704 30.481 29.762 0.026 0.000 1.451 43 H HN 0.502 nan 8.280 nan 0.000 0.508 44 E N 1.567 121.847 120.200 0.133 0.000 2.312 44 E HA 0.510 4.860 4.350 -0.000 0.000 0.259 44 E C -0.442 176.185 176.600 0.045 0.000 1.122 44 E CA -0.840 55.606 56.400 0.077 0.000 0.922 44 E CB 1.460 31.196 29.700 0.060 0.000 1.109 44 E HN 0.107 nan 8.360 nan 0.000 0.442 45 A N 2.201 125.038 122.820 0.028 0.000 2.477 45 A HA 0.217 4.537 4.320 -0.000 0.000 0.246 45 A C 0.238 177.823 177.584 0.003 0.000 1.078 45 A CA -0.391 51.653 52.037 0.012 0.000 0.770 45 A CB 0.009 19.012 19.000 0.004 0.000 1.011 45 A HN 0.556 nan 8.150 nan 0.000 0.494 46 L N 2.674 123.895 121.223 -0.004 0.000 2.313 46 L HA 0.205 4.545 4.340 -0.000 0.000 0.282 46 L C 0.874 177.731 176.870 -0.022 0.000 1.092 46 L CA -0.152 54.681 54.840 -0.011 0.000 0.831 46 L CB 0.733 42.786 42.059 -0.011 0.000 1.159 46 L HN 0.959 nan 8.230 nan 0.000 0.442 47 E N 4.582 124.765 120.200 -0.027 0.000 2.289 47 E HA 0.240 4.590 4.350 -0.000 0.000 0.278 47 E C -0.508 176.065 176.600 -0.044 0.000 1.032 47 E CA -0.623 55.752 56.400 -0.042 0.000 0.854 47 E CB 1.564 31.234 29.700 -0.049 0.000 1.046 47 E HN 0.547 nan 8.360 nan 0.000 0.409 48 M N 4.739 124.307 119.600 -0.053 0.000 2.077 48 M HA 0.229 4.708 4.480 -0.000 0.000 0.348 48 M C -0.859 175.399 176.300 -0.070 0.000 1.252 48 M CA -0.470 54.799 55.300 -0.051 0.000 1.096 48 M CB 0.381 32.954 32.600 -0.045 0.000 1.568 48 M HN 0.502 nan 8.290 nan 0.000 0.456 49 R N 2.890 123.356 120.500 -0.056 0.000 2.797 49 R HA 0.354 4.694 4.340 -0.000 0.000 0.251 49 R C 0.000 176.278 176.300 -0.037 0.000 1.107 49 R CA -0.678 55.381 56.100 -0.068 0.000 1.084 49 R CB 0.475 30.745 30.300 -0.049 0.000 1.205 49 R HN 0.631 nan 8.270 nan 0.000 0.515 50 D N -0.330 120.056 120.400 -0.024 0.000 2.240 50 D HA 0.098 4.737 4.640 -0.000 0.000 0.206 50 D C 1.118 177.444 176.300 0.043 0.000 0.963 50 D CA 1.324 55.341 54.000 0.028 0.000 0.863 50 D CB 0.165 41.014 40.800 0.083 0.000 0.973 50 D HN 0.817 nan 8.370 nan 0.000 0.501 51 G N 1.011 109.837 108.800 0.043 0.000 2.234 51 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 51 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 51 G C 0.219 175.155 174.900 0.060 0.000 0.987 51 G CA 0.314 45.442 45.100 0.046 0.000 0.625 51 G HN 0.371 nan 8.290 nan 0.000 0.532 52 D N 1.053 121.504 120.400 0.085 0.000 2.367 52 D HA 0.396 5.035 4.640 -0.000 0.000 0.255 52 D C 1.596 177.953 176.300 0.096 0.000 1.300 52 D CA -0.151 53.903 54.000 0.089 0.000 0.959 52 D CB 0.454 41.325 40.800 0.118 0.000 1.064 52 D HN 0.283 nan 8.370 nan 0.000 0.509 53 K N 1.167 121.602 120.400 0.059 0.000 2.442 53 K HA -0.113 4.207 4.320 -0.000 0.000 0.199 53 K C 1.856 178.464 176.600 0.015 0.000 1.044 53 K CA 0.512 56.820 56.287 0.035 0.000 0.941 53 K CB -0.039 32.459 32.500 -0.004 0.000 0.759 53 K HN 0.230 nan 8.250 nan 0.000 0.472 54 S N 0.513 116.234 115.700 0.035 0.000 2.371 54 S HA -0.033 4.437 4.470 -0.000 0.000 0.224 54 S C 0.290 174.919 174.600 0.050 0.000 1.029 54 S CA 0.675 58.888 58.200 0.021 0.000 0.978 54 S CB 0.120 63.335 63.200 0.025 0.000 0.833 54 S HN 0.158 nan 8.310 nan 0.000 0.466 55 K N 0.793 121.270 120.400 0.128 0.000 2.234 55 K HA 0.297 4.617 4.320 -0.000 0.000 0.277 55 K C -0.782 176.044 176.600 0.377 0.000 1.038 55 K CA -0.496 55.908 56.287 0.196 0.000 0.888 55 K CB 0.534 33.266 32.500 0.387 0.000 1.091 55 K HN 0.340 nan 8.250 nan 0.000 0.467 56 Y N 1.099 121.535 120.300 0.227 0.000 4.236 56 Y HA -0.322 4.228 4.550 -0.000 0.000 0.220 56 Y C -0.218 175.861 175.900 0.298 0.000 1.115 56 Y CA 0.994 59.230 58.100 0.227 0.000 1.811 56 Y CB -2.735 35.805 38.460 0.132 0.000 1.581 56 Y HN 0.903 nan 8.280 nan 0.000 0.643 57 H N -2.595 116.566 119.070 0.150 0.000 2.941 57 H HA -0.006 4.549 4.556 -0.000 0.000 0.279 57 H C 1.407 176.790 175.328 0.093 0.000 1.247 57 H CA 1.345 57.453 56.048 0.100 0.000 1.129 57 H CB -1.396 28.419 29.762 0.087 0.000 1.313 57 H HN 1.087 nan 8.280 nan 0.000 0.384 58 G N -0.586 108.335 108.800 0.201 0.000 2.162 58 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.260 58 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.260 58 G C 1.003 175.963 174.900 0.099 0.000 0.976 58 G CA 0.745 45.923 45.100 0.130 0.000 0.655 58 G HN 0.564 nan 8.290 nan 0.000 0.533 59 K N 0.719 121.189 120.400 0.117 0.000 2.397 59 K HA 0.292 4.612 4.320 -0.000 0.000 0.202 59 K C 1.520 178.042 176.600 -0.130 0.000 1.022 59 K CA 0.493 56.787 56.287 0.012 0.000 1.141 59 K CB 0.443 32.959 32.500 0.027 0.000 0.857 59 K HN 0.567 nan 8.250 nan 0.000 0.514 60 S N 0.052 115.661 115.700 -0.152 0.000 2.596 60 S HA 0.093 4.563 4.470 -0.000 0.000 0.260 60 S C 0.827 175.126 174.600 -0.502 0.000 1.336 60 S CA -0.543 57.331 58.200 -0.544 0.000 0.993 60 S CB 1.251 64.157 63.200 -0.490 0.000 0.923 60 S HN 0.074 nan 8.310 nan 0.000 0.567 61 V N -2.551 116.896 119.914 -0.777 0.000 2.967 61 V HA 0.419 4.539 4.120 -0.000 0.000 0.364 61 V C 0.235 176.085 176.094 -0.407 0.000 1.373 61 V CA -0.461 61.558 62.300 -0.469 0.000 1.193 61 V CB -1.406 30.177 31.823 -0.400 0.000 1.236 61 V HN 0.733 nan 8.190 nan 0.000 0.582 62 F N 0.779 120.648 119.950 -0.135 0.000 2.269 62 F HA 0.039 4.565 4.527 -0.000 0.000 0.301 62 F C 2.215 177.966 175.800 -0.081 0.000 1.082 62 F CA 1.375 59.313 58.000 -0.104 0.000 1.360 62 F CB -0.745 38.218 39.000 -0.063 0.000 1.041 62 F HN 0.302 nan 8.300 nan 0.000 0.512 63 N N 0.542 119.284 118.700 0.069 0.000 2.106 63 N HA -0.098 4.642 4.740 -0.000 0.000 0.188 63 N C 2.176 177.675 175.510 -0.018 0.000 1.029 63 N CA 1.420 54.487 53.050 0.029 0.000 0.848 63 N CB -0.794 37.704 38.487 0.018 0.000 1.007 63 N HN 0.270 nan 8.380 nan 0.000 0.423 64 A N 0.920 123.704 122.820 -0.060 0.000 1.902 64 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 64 A C 2.517 180.050 177.584 -0.085 0.000 1.181 64 A CA 1.346 53.337 52.037 -0.077 0.000 0.623 64 A CB -0.822 18.114 19.000 -0.107 0.000 0.818 64 A HN 0.109 nan 8.150 nan 0.000 0.443 65 V N 1.194 121.047 119.914 -0.102 0.000 2.407 65 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 65 V C 2.687 178.721 176.094 -0.099 0.000 1.055 65 V CA 2.281 64.506 62.300 -0.124 0.000 1.049 65 V CB -0.650 31.099 31.823 -0.123 0.000 0.662 65 V HN 0.740 nan 8.190 nan 0.000 0.455 66 K N 0.605 120.980 120.400 -0.042 0.000 2.062 66 K HA -0.184 4.136 4.320 -0.000 0.000 0.205 66 K C 1.778 178.363 176.600 -0.025 0.000 1.051 66 K CA 1.755 58.028 56.287 -0.024 0.000 0.941 66 K CB -0.512 31.994 32.500 0.011 0.000 0.719 66 K HN 0.415 nan 8.250 nan 0.000 0.440 67 N N 1.196 119.880 118.700 -0.026 0.000 2.223 67 N HA -0.120 4.620 4.740 -0.000 0.000 0.185 67 N C 1.960 177.458 175.510 -0.020 0.000 1.016 67 N CA 1.130 54.168 53.050 -0.020 0.000 0.863 67 N CB -0.307 38.165 38.487 -0.024 0.000 0.983 67 N HN 0.035 nan 8.380 nan 0.000 0.429 68 V N 1.964 121.854 119.914 -0.041 0.000 2.239 68 V HA -0.163 3.957 4.120 -0.000 0.000 0.242 68 V C 1.980 178.058 176.094 -0.026 0.000 1.038 68 V CA 1.357 63.634 62.300 -0.038 0.000 1.002 68 V CB -0.528 31.250 31.823 -0.076 0.000 0.641 68 V HN 0.269 nan 8.190 nan 0.000 0.449 69 N N 1.358 120.021 118.700 -0.062 0.000 2.069 69 N HA -0.183 4.557 4.740 -0.000 0.000 0.191 69 N C 1.338 176.860 175.510 0.019 0.000 1.031 69 N CA 2.112 55.142 53.050 -0.033 0.000 0.852 69 N CB -0.436 37.998 38.487 -0.087 0.000 1.018 69 N HN 0.824 nan 8.380 nan 0.000 0.423 70 D N -1.239 119.169 120.400 0.013 0.000 2.369 70 D HA 0.120 4.760 4.640 -0.000 0.000 0.211 70 D C 1.317 177.635 176.300 0.030 0.000 1.077 70 D CA -0.033 53.984 54.000 0.027 0.000 0.842 70 D CB 0.315 41.129 40.800 0.024 0.000 0.947 70 D HN 0.024 nan 8.370 nan 0.000 0.509 71 V N -0.130 119.801 119.914 0.028 0.000 3.097 71 V HA 0.133 4.253 4.120 -0.000 0.000 0.223 71 V C 2.206 178.338 176.094 0.063 0.000 1.199 71 V CA -0.039 62.282 62.300 0.034 0.000 1.260 71 V CB -0.393 31.439 31.823 0.015 0.000 1.155 71 V HN 0.060 nan 8.190 nan 0.000 0.509 72 I N 0.657 121.263 120.570 0.060 0.000 2.142 72 I HA -0.210 3.960 4.170 -0.000 0.000 0.240 72 I C 2.426 178.613 176.117 0.117 0.000 1.078 72 I CA 1.473 62.836 61.300 0.105 0.000 1.343 72 I CB -0.420 37.623 38.000 0.073 0.000 1.046 72 I HN 0.150 nan 8.210 nan 0.000 0.405 73 V N 1.990 121.950 119.914 0.076 0.000 2.214 73 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 73 V C -0.124 176.012 176.094 0.071 0.000 1.051 73 V CA 2.546 64.890 62.300 0.073 0.000 1.003 73 V CB -2.363 29.504 31.823 0.074 0.000 0.635 73 V HN 0.357 nan 8.190 nan 0.000 0.447 74 P HA -0.169 nan 4.420 nan 0.000 0.216 74 P C 1.418 178.762 177.300 0.074 0.000 1.150 74 P CA 1.480 64.617 63.100 0.061 0.000 0.837 74 P CB -0.031 31.703 31.700 0.057 0.000 0.786 75 E N -0.063 120.213 120.200 0.125 0.000 2.077 75 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 75 E C 2.171 178.853 176.600 0.137 0.000 0.989 75 E CA 0.752 57.288 56.400 0.227 0.000 0.800 75 E CB -0.869 29.041 29.700 0.351 0.000 0.746 75 E HN 0.335 nan 8.360 nan 0.000 0.452 76 I N 0.610 121.200 120.570 0.034 0.000 2.761 76 I HA -0.156 4.014 4.170 -0.000 0.000 0.261 76 I C 1.810 177.807 176.117 -0.200 0.000 1.198 76 I CA 0.314 61.441 61.300 -0.288 0.000 1.482 76 I CB 0.158 38.060 38.000 -0.162 0.000 1.100 76 I HN 0.005 nan 8.210 nan 0.000 0.445 77 I N 0.803 121.332 120.570 -0.069 0.000 2.202 77 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 77 I C 2.123 178.206 176.117 -0.058 0.000 1.091 77 I CA 1.154 62.428 61.300 -0.043 0.000 1.368 77 I CB -1.072 36.929 38.000 0.001 0.000 1.058 77 I HN 0.200 nan 8.210 nan 0.000 0.410 78 K N 1.158 121.533 120.400 -0.040 0.000 2.365 78 K HA -0.018 4.302 4.320 -0.000 0.000 0.199 78 K C 2.130 178.693 176.600 -0.061 0.000 1.045 78 K CA 1.130 57.401 56.287 -0.027 0.000 0.962 78 K CB -0.594 31.914 32.500 0.013 0.000 0.759 78 K HN 0.430 nan 8.250 nan 0.000 0.469 79 S N 0.142 115.746 115.700 -0.161 0.000 2.400 79 S HA -0.095 4.375 4.470 -0.000 0.000 0.232 79 S C 1.646 176.144 174.600 -0.170 0.000 1.025 79 S CA 1.336 59.385 58.200 -0.253 0.000 0.993 79 S CB -0.547 62.186 63.200 -0.777 0.000 0.808 79 S HN 0.420 nan 8.310 nan 0.000 0.478 80 G N 0.709 109.421 108.800 -0.147 0.000 2.148 80 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.254 80 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.254 80 G C -0.063 174.777 174.900 -0.100 0.000 0.981 80 G CA 0.391 45.434 45.100 -0.094 0.000 0.670 80 G HN 0.594 nan 8.290 nan 0.000 0.528 81 L N -0.234 120.896 121.223 -0.154 0.000 2.397 81 L HA 0.505 4.845 4.340 -0.000 0.000 0.271 81 L C 0.705 177.520 176.870 -0.092 0.000 1.148 81 L CA -0.553 54.211 54.840 -0.126 0.000 0.825 81 L CB 0.746 42.697 42.059 -0.181 0.000 1.117 81 L HN -0.054 nan 8.230 nan 0.000 0.456 82 K N 0.624 120.987 120.400 -0.062 0.000 2.098 82 K HA 0.164 4.484 4.320 -0.000 0.000 0.261 82 K C 0.798 177.368 176.600 -0.050 0.000 0.987 82 K CA -0.475 55.782 56.287 -0.050 0.000 0.916 82 K CB 1.477 33.954 32.500 -0.039 0.000 1.039 82 K HN 0.413 nan 8.250 nan 0.000 0.455 83 V N -1.369 118.508 119.914 -0.061 0.000 3.026 83 V HA -0.157 3.962 4.120 -0.000 0.000 0.265 83 V C 1.249 177.311 176.094 -0.054 0.000 1.121 83 V CA 1.690 63.946 62.300 -0.073 0.000 1.142 83 V CB -0.772 30.971 31.823 -0.133 0.000 0.730 83 V HN 0.721 nan 8.190 nan 0.000 0.503 84 T N 0.317 114.845 114.554 -0.044 0.000 3.148 84 T HA 0.077 4.426 4.350 -0.000 0.000 0.253 84 T C 0.959 175.679 174.700 0.032 0.000 1.134 84 T CA 0.656 62.754 62.100 -0.003 0.000 1.051 84 T CB -0.310 68.543 68.868 -0.025 0.000 0.959 84 T HN 0.712 nan 8.240 nan 0.000 0.525 85 Q N 1.046 120.853 119.800 0.012 0.000 2.916 85 Q HA 0.245 4.585 4.340 -0.000 0.000 0.314 85 Q C 0.919 176.931 176.000 0.021 0.000 1.194 85 Q CA -0.308 55.502 55.803 0.012 0.000 1.079 85 Q CB 0.944 29.679 28.738 -0.005 0.000 1.322 85 Q HN 0.168 nan 8.270 nan 0.000 0.500 86 Q N 1.968 121.792 119.800 0.040 0.000 2.045 86 Q HA -0.252 4.088 4.340 -0.000 0.000 0.206 86 Q C 1.839 177.858 176.000 0.030 0.000 0.991 86 Q CA 1.884 57.712 55.803 0.041 0.000 0.851 86 Q CB 0.160 28.925 28.738 0.045 0.000 0.911 86 Q HN 0.382 nan 8.270 nan 0.000 0.418 87 K N -0.513 119.900 120.400 0.022 0.000 2.057 87 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 87 K C 1.740 178.361 176.600 0.035 0.000 1.049 87 K CA 1.634 57.934 56.287 0.022 0.000 0.931 87 K CB 0.014 32.521 32.500 0.011 0.000 0.714 87 K HN 0.150 nan 8.250 nan 0.000 0.440 88 E N 0.263 120.484 120.200 0.034 0.000 2.072 88 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 88 E C 2.086 178.735 176.600 0.083 0.000 0.985 88 E CA 1.403 57.833 56.400 0.051 0.000 0.801 88 E CB -0.345 29.371 29.700 0.028 0.000 0.750 88 E HN 0.334 nan 8.360 nan 0.000 0.452 89 C N 1.114 120.446 119.300 0.052 0.000 2.429 89 C HA -0.107 4.353 4.460 -0.000 0.000 0.277 89 C C 2.118 177.185 174.990 0.129 0.000 1.262 89 C CA 0.632 59.687 59.018 0.062 0.000 1.733 89 C CB -0.723 27.026 27.740 0.015 0.000 2.010 89 C HN 0.444 nan 8.230 nan 0.000 0.483 90 D N 0.309 120.759 120.400 0.083 0.000 2.144 90 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 90 D C 2.074 178.420 176.300 0.076 0.000 0.978 90 D CA 1.177 55.219 54.000 0.069 0.000 0.833 90 D CB -0.458 40.366 40.800 0.039 0.000 0.961 90 D HN 0.601 nan 8.370 nan 0.000 0.470 91 E N -0.374 119.875 120.200 0.082 0.000 2.051 91 E HA -0.162 4.187 4.350 -0.000 0.000 0.192 91 E C 1.942 178.591 176.600 0.081 0.000 0.991 91 E CA 0.535 56.975 56.400 0.066 0.000 0.799 91 E CB -0.180 29.559 29.700 0.065 0.000 0.748 91 E HN 0.193 nan 8.360 nan 0.000 0.449 92 F N 0.824 120.771 119.950 -0.005 0.000 2.095 92 F HA -0.249 4.278 4.527 0.000 0.000 0.298 92 F C 2.046 177.843 175.800 -0.005 0.000 1.104 92 F CA 1.769 59.766 58.000 -0.004 0.000 1.232 92 F CB -0.168 38.831 39.000 -0.002 0.000 0.987 92 F HN 0.025 nan 8.300 nan 0.000 0.475 93 M N -0.707 118.975 119.600 0.138 0.000 2.117 93 M HA -0.257 4.223 4.480 -0.000 0.000 0.262 93 M C 2.355 178.604 176.300 -0.084 0.000 1.065 93 M CA 1.692 57.003 55.300 0.018 0.000 1.114 93 M CB -1.032 31.635 32.600 0.111 0.000 1.361 93 M HN 0.315 nan 8.290 nan 0.000 0.408 94 C N 0.597 119.867 119.300 -0.050 0.000 2.446 94 C HA -0.108 4.352 4.460 -0.000 0.000 0.277 94 C C 2.667 177.598 174.990 -0.098 0.000 1.275 94 C CA 0.823 59.808 59.018 -0.056 0.000 1.727 94 C CB -0.801 26.922 27.740 -0.028 0.000 2.010 94 C HN 0.498 nan 8.230 nan 0.000 0.486 95 K N 0.389 120.707 120.400 -0.137 0.000 2.009 95 K HA -0.189 4.131 4.320 -0.000 0.000 0.210 95 K C 1.843 178.321 176.600 -0.204 0.000 1.049 95 K CA 1.208 57.399 56.287 -0.161 0.000 0.929 95 K CB -0.590 31.795 32.500 -0.192 0.000 0.714 95 K HN 0.248 nan 8.250 nan 0.000 0.440 96 L N 2.226 123.250 121.223 -0.331 0.000 2.137 96 L HA -0.261 4.079 4.340 -0.000 0.000 0.213 96 L C 2.075 178.849 176.870 -0.160 0.000 1.085 96 L CA 1.807 56.461 54.840 -0.309 0.000 0.760 96 L CB -0.497 41.320 42.059 -0.402 0.000 0.893 96 L HN 0.308 nan 8.230 nan 0.000 0.434 97 D N -1.864 118.462 120.400 -0.123 0.000 2.137 97 D HA -0.078 4.562 4.640 -0.000 0.000 0.202 97 D C 1.832 178.094 176.300 -0.064 0.000 0.970 97 D CA 1.227 55.181 54.000 -0.075 0.000 0.837 97 D CB 0.372 41.138 40.800 -0.057 0.000 0.981 97 D HN 0.420 nan 8.370 nan 0.000 0.475 98 G N 0.312 109.071 108.800 -0.068 0.000 2.435 98 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.245 98 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.245 98 G C 0.804 175.683 174.900 -0.036 0.000 1.073 98 G CA 1.343 46.412 45.100 -0.052 0.000 0.638 98 G HN 0.679 nan 8.290 nan 0.000 0.521 99 T N -1.800 112.736 114.554 -0.031 0.000 2.816 99 T HA 0.617 4.967 4.350 -0.000 0.000 0.282 99 T C 1.040 175.729 174.700 -0.018 0.000 0.993 99 T CA 0.683 62.771 62.100 -0.021 0.000 0.994 99 T CB 2.112 70.969 68.868 -0.017 0.000 1.025 99 T HN 0.311 nan 8.240 nan 0.000 0.529 100 E N 0.586 120.781 120.200 -0.010 0.000 2.170 100 E HA -0.092 4.257 4.350 -0.000 0.000 0.191 100 E C 1.040 177.640 176.600 0.000 0.000 0.981 100 E CA 0.655 57.052 56.400 -0.004 0.000 0.830 100 E CB -0.015 29.687 29.700 0.002 0.000 0.775 100 E HN 0.793 nan 8.360 nan 0.000 0.470 101 N N 0.569 119.270 118.700 0.002 0.000 2.273 101 N HA 0.010 4.750 4.740 -0.000 0.000 0.231 101 N C -0.594 174.913 175.510 -0.004 0.000 1.134 101 N CA -0.024 53.029 53.050 0.005 0.000 0.856 101 N CB 0.239 38.734 38.487 0.013 0.000 1.068 101 N HN -0.003 nan 8.380 nan 0.000 0.510 102 K N -0.184 120.209 120.400 -0.011 0.000 3.071 102 K HA -0.172 4.148 4.320 -0.000 0.000 0.265 102 K C 0.317 176.906 176.600 -0.019 0.000 1.060 102 K CA 0.829 57.105 56.287 -0.018 0.000 0.767 102 K CB -2.013 30.476 32.500 -0.018 0.000 1.241 102 K HN 0.550 nan 8.250 nan 0.000 0.486 103 S N -1.841 113.849 115.700 -0.016 0.000 2.527 103 S HA -0.039 4.431 4.470 -0.000 0.000 0.222 103 S C 1.724 176.313 174.600 -0.018 0.000 0.985 103 S CA 0.775 58.966 58.200 -0.016 0.000 0.921 103 S CB 0.755 63.948 63.200 -0.011 0.000 0.772 103 S HN 0.350 nan 8.310 nan 0.000 0.529 104 S N 1.511 117.198 115.700 -0.021 0.000 2.348 104 S HA 0.219 4.689 4.470 -0.000 0.000 0.219 104 S C 1.620 176.205 174.600 -0.024 0.000 1.033 104 S CA 0.736 58.923 58.200 -0.023 0.000 0.974 104 S CB -0.372 62.811 63.200 -0.028 0.000 0.868 104 S HN 0.571 nan 8.310 nan 0.000 0.459 105 L N 0.304 121.510 121.223 -0.028 0.000 2.463 105 L HA 0.353 4.693 4.340 -0.000 0.000 0.219 105 L C 0.988 177.839 176.870 -0.032 0.000 1.088 105 L CA 0.311 55.135 54.840 -0.028 0.000 0.849 105 L CB -0.293 41.749 42.059 -0.029 0.000 1.012 105 L HN 0.549 nan 8.230 nan 0.000 0.468 106 G N -0.321 108.460 108.800 -0.032 0.000 3.209 106 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.686 106 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.686 106 G C 0.496 175.373 174.900 -0.038 0.000 1.065 106 G CA -0.338 44.740 45.100 -0.037 0.000 0.812 106 G HN 0.135 nan 8.290 nan 0.000 0.573 107 A N 2.225 125.024 122.820 -0.035 0.000 1.972 107 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 107 A C 2.302 179.857 177.584 -0.048 0.000 1.169 107 A CA 2.314 54.330 52.037 -0.035 0.000 0.635 107 A CB -0.396 18.587 19.000 -0.027 0.000 0.810 107 A HN 1.643 nan 8.150 nan 0.000 0.446 108 N N 0.857 119.522 118.700 -0.058 0.000 2.331 108 N HA 0.037 4.777 4.740 -0.000 0.000 0.180 108 N C 1.487 176.950 175.510 -0.079 0.000 1.019 108 N CA 1.607 54.611 53.050 -0.076 0.000 0.881 108 N CB -0.751 37.681 38.487 -0.091 0.000 0.972 108 N HN 0.370 nan 8.380 nan 0.000 0.435 109 A N 1.575 124.355 122.820 -0.068 0.000 1.840 109 A HA 0.103 4.423 4.320 -0.000 0.000 0.214 109 A C 2.362 179.917 177.584 -0.048 0.000 1.198 109 A CA 0.976 52.976 52.037 -0.062 0.000 0.608 109 A CB -0.765 18.205 19.000 -0.050 0.000 0.839 109 A HN 0.228 nan 8.150 nan 0.000 0.443 110 I N -0.673 119.874 120.570 -0.038 0.000 2.179 110 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 110 I C 2.472 178.565 176.117 -0.039 0.000 1.088 110 I CA 1.347 62.632 61.300 -0.025 0.000 1.357 110 I CB -0.318 37.671 38.000 -0.019 0.000 1.051 110 I HN 0.382 nan 8.210 nan 0.000 0.409 111 L N 1.246 122.435 121.223 -0.057 0.000 2.046 111 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 111 L C 2.352 179.154 176.870 -0.112 0.000 1.077 111 L CA 2.150 56.940 54.840 -0.085 0.000 0.747 111 L CB -1.134 40.871 42.059 -0.089 0.000 0.896 111 L HN 0.183 nan 8.230 nan 0.000 0.432 112 G N -1.089 107.653 108.800 -0.098 0.000 2.440 112 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 112 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 112 G C 1.489 176.342 174.900 -0.079 0.000 1.154 112 G CA 1.152 46.191 45.100 -0.100 0.000 0.767 112 G HN 0.340 nan 8.290 nan 0.000 0.552 113 V N 0.622 120.506 119.914 -0.051 0.000 2.427 113 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 113 V C 2.978 179.055 176.094 -0.030 0.000 1.051 113 V CA 2.068 64.355 62.300 -0.022 0.000 1.048 113 V CB -0.299 31.527 31.823 0.005 0.000 0.666 113 V HN 0.472 nan 8.190 nan 0.000 0.456 114 S N -0.224 115.448 115.700 -0.045 0.000 2.368 114 S HA -0.137 4.333 4.470 -0.000 0.000 0.225 114 S C 1.943 176.489 174.600 -0.091 0.000 1.030 114 S CA 1.599 59.770 58.200 -0.048 0.000 0.999 114 S CB -0.304 62.867 63.200 -0.048 0.000 0.844 114 S HN 0.517 nan 8.310 nan 0.000 0.459 115 L N 0.863 121.974 121.223 -0.186 0.000 2.093 115 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 115 L C 2.917 179.706 176.870 -0.135 0.000 1.085 115 L CA 1.148 55.785 54.840 -0.340 0.000 0.755 115 L CB -0.659 41.077 42.059 -0.538 0.000 0.904 115 L HN 0.406 nan 8.230 nan 0.000 0.435 116 A N 0.319 123.099 122.820 -0.066 0.000 1.898 116 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 116 A C 2.208 179.793 177.584 0.002 0.000 1.181 116 A CA 1.321 53.366 52.037 0.015 0.000 0.620 116 A CB -0.599 18.417 19.000 0.027 0.000 0.819 116 A HN 0.313 nan 8.150 nan 0.000 0.442 117 I N -0.880 119.680 120.570 -0.017 0.000 2.208 117 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 117 I C 2.681 178.770 176.117 -0.046 0.000 1.097 117 I CA 1.305 62.581 61.300 -0.039 0.000 1.363 117 I CB -0.378 37.614 38.000 -0.014 0.000 1.051 117 I HN 0.537 nan 8.210 nan 0.000 0.413 118 C N 1.453 120.774 119.300 0.035 0.000 2.413 118 C HA -0.183 4.277 4.460 -0.000 0.000 0.276 118 C C 2.845 177.872 174.990 0.063 0.000 1.236 118 C CA 1.203 60.309 59.018 0.148 0.000 1.735 118 C CB -0.893 27.018 27.740 0.286 0.000 2.031 118 C HN 0.394 nan 8.230 nan 0.000 0.474 119 K N 0.636 121.065 120.400 0.049 0.000 2.097 119 K HA -0.064 4.256 4.320 -0.000 0.000 0.205 119 K C 2.226 178.534 176.600 -0.487 0.000 1.050 119 K CA 1.448 57.716 56.287 -0.031 0.000 0.938 119 K CB -0.349 32.251 32.500 0.167 0.000 0.718 119 K HN 0.560 nan 8.250 nan 0.000 0.442 120 A N 1.540 123.917 122.820 -0.739 0.000 1.898 120 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 120 A C 2.474 179.588 177.584 -0.782 0.000 1.181 120 A CA 1.774 52.988 52.037 -1.372 0.000 0.620 120 A CB -1.145 17.399 19.000 -0.760 0.000 0.819 120 A HN 0.402 nan 8.150 nan 0.000 0.442 121 G N -0.430 108.068 108.800 -0.504 0.000 2.442 121 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.219 121 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.219 121 G C 1.702 176.131 174.900 -0.786 0.000 1.141 121 G CA 1.430 46.227 45.100 -0.504 0.000 0.763 121 G HN 0.794 nan 8.290 nan 0.000 0.554 122 A N 0.951 123.247 122.820 -0.874 0.000 1.930 122 A HA 0.359 4.679 4.320 -0.000 0.000 0.217 122 A C 2.758 180.129 177.584 -0.355 0.000 1.175 122 A CA 2.034 53.686 52.037 -0.641 0.000 0.627 122 A CB -0.580 18.219 19.000 -0.334 0.000 0.815 122 A HN 0.714 nan 8.150 nan 0.000 0.443 123 A N -0.684 121.923 122.820 -0.356 0.000 1.929 123 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 123 A C 1.956 179.446 177.584 -0.158 0.000 1.176 123 A CA 1.490 53.416 52.037 -0.186 0.000 0.628 123 A CB -0.354 18.578 19.000 -0.115 0.000 0.816 123 A HN 0.392 nan 8.150 nan 0.000 0.444 124 E N 0.254 120.311 120.200 -0.237 0.000 2.085 124 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 124 E C 1.832 178.363 176.600 -0.116 0.000 0.994 124 E CA 1.087 57.397 56.400 -0.150 0.000 0.801 124 E CB -0.329 29.270 29.700 -0.168 0.000 0.743 124 E HN 0.678 nan 8.360 nan 0.000 0.453 125 L N -0.680 120.450 121.223 -0.154 0.000 2.554 125 L HA 0.092 4.432 4.340 -0.000 0.000 0.226 125 L C 1.341 178.163 176.870 -0.080 0.000 1.137 125 L CA 0.465 55.243 54.840 -0.103 0.000 0.863 125 L CB -0.235 41.764 42.059 -0.099 0.000 0.985 125 L HN 0.210 nan 8.230 nan 0.000 0.451 126 G N 1.691 110.439 108.800 -0.087 0.000 2.176 126 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.252 126 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.252 126 G C 0.194 175.054 174.900 -0.067 0.000 1.024 126 G CA 0.618 45.683 45.100 -0.058 0.000 0.755 126 G HN 0.489 nan 8.290 nan 0.000 0.507 127 I N -2.926 117.584 120.570 -0.100 0.000 2.846 127 I HA 0.778 4.948 4.170 -0.000 0.000 0.307 127 I C -2.126 173.886 176.117 -0.174 0.000 1.053 127 I CA -3.231 57.994 61.300 -0.125 0.000 1.050 127 I CB 2.093 40.024 38.000 -0.115 0.000 1.239 127 I HN -0.119 nan 8.210 nan 0.000 0.439 128 P HA 0.033 nan 4.420 nan 0.000 0.272 128 P C 0.562 177.651 177.300 -0.351 0.000 1.230 128 P CA -0.402 62.507 63.100 -0.317 0.000 0.788 128 P CB 1.339 32.747 31.700 -0.487 0.000 0.949 129 L N 2.699 123.808 121.223 -0.191 0.000 2.079 129 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 129 L C 2.574 179.370 176.870 -0.123 0.000 1.081 129 L CA 1.908 56.686 54.840 -0.104 0.000 0.752 129 L CB -1.759 40.266 42.059 -0.057 0.000 0.896 129 L HN 0.458 nan 8.230 nan 0.000 0.433 130 Y N -1.595 118.652 120.300 -0.087 0.000 2.274 130 Y HA -0.130 4.420 4.550 0.000 0.000 0.290 130 Y C 2.581 178.447 175.900 -0.057 0.000 1.145 130 Y CA 1.297 59.331 58.100 -0.111 0.000 1.203 130 Y CB -0.988 37.397 38.460 -0.124 0.000 0.984 130 Y HN 0.087 nan 8.280 nan 0.000 0.533 131 R N 0.095 120.307 120.500 -0.481 0.000 2.073 131 R HA -0.135 4.205 4.340 -0.000 0.000 0.229 131 R C 2.193 178.455 176.300 -0.063 0.000 1.120 131 R CA 1.843 57.806 56.100 -0.229 0.000 0.967 131 R CB -1.114 28.976 30.300 -0.349 0.000 0.862 131 R HN 0.599 nan 8.270 nan 0.000 0.436 132 H N -0.196 118.776 119.070 -0.163 0.000 2.387 132 H HA 0.022 4.578 4.556 -0.000 0.000 0.299 132 H C 1.710 177.014 175.328 -0.041 0.000 1.090 132 H CA 2.228 58.221 56.048 -0.092 0.000 1.332 132 H CB -0.132 29.569 29.762 -0.102 0.000 1.386 132 H HN 0.253 nan 8.280 nan 0.000 0.516 133 I N -0.020 120.489 120.570 -0.102 0.000 2.252 133 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 133 I C 2.708 178.806 176.117 -0.032 0.000 1.102 133 I CA 0.896 62.129 61.300 -0.111 0.000 1.385 133 I CB -0.456 37.496 38.000 -0.080 0.000 1.064 133 I HN 0.410 nan 8.210 nan 0.000 0.414 134 A N 1.268 124.102 122.820 0.023 0.000 1.865 134 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 134 A C 2.031 179.681 177.584 0.110 0.000 1.191 134 A CA 2.379 54.496 52.037 0.135 0.000 0.623 134 A CB -1.175 17.899 19.000 0.124 0.000 0.826 134 A HN 0.518 nan 8.150 nan 0.000 0.444 135 N N -0.210 118.500 118.700 0.017 0.000 2.223 135 N HA -0.083 4.657 4.740 -0.000 0.000 0.185 135 N C 1.590 177.063 175.510 -0.062 0.000 1.016 135 N CA 1.171 54.212 53.050 -0.016 0.000 0.863 135 N CB -0.291 38.187 38.487 -0.016 0.000 0.983 135 N HN 0.439 nan 8.380 nan 0.000 0.429 136 L N 0.363 121.509 121.223 -0.129 0.000 2.141 136 L HA -0.044 4.296 4.340 -0.000 0.000 0.209 136 L C 2.087 178.925 176.870 -0.053 0.000 1.094 136 L CA 0.616 55.376 54.840 -0.134 0.000 0.763 136 L CB -0.224 41.710 42.059 -0.209 0.000 0.908 136 L HN 0.204 nan 8.230 nan 0.000 0.437 137 A N -1.546 121.277 122.820 0.005 0.000 2.307 137 A HA 0.026 4.345 4.320 -0.000 0.000 0.218 137 A C 0.915 178.405 177.584 -0.157 0.000 1.228 137 A CA -0.047 52.007 52.037 0.029 0.000 0.857 137 A CB -0.207 18.950 19.000 0.262 0.000 0.897 137 A HN 0.548 nan 8.150 nan 0.000 0.495 138 N N -1.833 116.802 118.700 -0.110 0.000 2.829 138 N HA -0.170 4.570 4.740 -0.000 0.000 0.250 138 N C -1.264 174.129 175.510 -0.196 0.000 1.090 138 N CA 0.728 53.681 53.050 -0.161 0.000 0.781 138 N CB -1.310 37.055 38.487 -0.204 0.000 1.124 138 N HN 0.565 nan 8.380 nan 0.000 0.559 139 Y N 0.445 120.749 120.300 0.008 0.000 2.310 139 Y HA 0.198 4.748 4.550 -0.000 0.000 0.326 139 Y C 1.617 177.524 175.900 0.013 0.000 1.151 139 Y CA -0.341 57.769 58.100 0.016 0.000 1.195 139 Y CB 0.753 39.227 38.460 0.023 0.000 1.210 139 Y HN -0.102 nan 8.280 nan 0.000 0.483 140 D N 0.525 121.035 120.400 0.183 0.000 2.355 140 D HA 0.033 4.673 4.640 -0.000 0.000 0.206 140 D C -0.047 176.318 176.300 0.108 0.000 1.010 140 D CA 0.819 54.884 54.000 0.107 0.000 0.875 140 D CB 0.607 41.450 40.800 0.071 0.000 0.966 140 D HN 0.610 nan 8.370 nan 0.000 0.512 141 E N 0.363 120.642 120.200 0.132 0.000 2.343 141 E HA 0.439 4.789 4.350 -0.000 0.000 0.270 141 E C -0.607 176.020 176.600 0.045 0.000 0.895 141 E CA -0.860 55.590 56.400 0.083 0.000 0.767 141 E CB 3.422 33.161 29.700 0.064 0.000 1.248 141 E HN -0.157 nan 8.360 nan 0.000 0.440 142 V N -0.731 119.193 119.914 0.017 0.000 2.960 142 V HA 0.766 4.886 4.120 -0.000 0.000 0.315 142 V C -0.340 175.714 176.094 -0.068 0.000 1.087 142 V CA -0.818 61.453 62.300 -0.047 0.000 0.982 142 V CB 2.000 33.824 31.823 0.002 0.000 1.039 142 V HN 0.719 nan 8.190 nan 0.000 0.437 143 I N 1.742 122.248 120.570 -0.107 0.000 2.752 143 I HA 0.469 4.639 4.170 -0.000 0.000 0.295 143 I C -0.956 175.115 176.117 -0.076 0.000 1.219 143 I CA -0.989 60.267 61.300 -0.073 0.000 1.030 143 I CB 2.126 40.089 38.000 -0.063 0.000 1.259 143 I HN 0.733 nan 8.210 nan 0.000 0.423 144 L N 8.529 129.747 121.223 -0.008 0.000 2.410 144 L HA 0.332 4.672 4.340 -0.000 0.000 0.273 144 L C -2.086 174.871 176.870 0.145 0.000 1.152 144 L CA -1.338 53.534 54.840 0.054 0.000 0.855 144 L CB 0.136 42.310 42.059 0.191 0.000 1.129 144 L HN 0.377 nan 8.230 nan 0.000 0.463 145 P HA 0.151 nan 4.420 nan 0.000 0.278 145 P C -0.799 176.682 177.300 0.301 0.000 1.266 145 P CA -0.438 62.735 63.100 0.122 0.000 0.807 145 P CB 1.582 33.316 31.700 0.057 0.000 1.094 146 V N 3.124 123.073 119.914 0.058 0.000 2.407 146 V HA 0.279 4.398 4.120 -0.000 0.000 0.278 146 V C -1.840 174.221 176.094 -0.054 0.000 1.037 146 V CA -1.847 60.461 62.300 0.013 0.000 0.900 146 V CB 1.127 32.804 31.823 -0.243 0.000 0.983 146 V HN 0.588 nan 8.190 nan 0.000 0.459 147 P HA 0.340 nan 4.420 nan 0.000 0.285 147 P C -0.959 175.967 177.300 -0.623 0.000 1.259 147 P CA -0.486 62.365 63.100 -0.415 0.000 0.794 147 P CB 1.625 32.842 31.700 -0.805 0.000 0.940 148 A N 4.510 127.072 122.820 -0.430 0.000 2.736 148 A HA 0.452 4.772 4.320 -0.000 0.000 0.335 148 A C -0.458 177.000 177.584 -0.210 0.000 1.446 148 A CA -0.615 51.246 52.037 -0.294 0.000 1.028 148 A CB -0.924 17.969 19.000 -0.178 0.000 1.154 148 A HN 0.340 nan 8.150 nan 0.000 0.507 149 F N 2.120 122.049 119.950 -0.035 0.000 2.462 149 F HA 0.149 4.676 4.527 -0.000 0.000 0.360 149 F C 0.948 176.758 175.800 0.016 0.000 1.134 149 F CA -0.425 57.559 58.000 -0.027 0.000 1.148 149 F CB 0.214 39.153 39.000 -0.102 0.000 1.147 149 F HN 0.553 nan 8.300 nan 0.000 0.550 150 N N 2.934 121.769 118.700 0.224 0.000 2.452 150 N HA 0.111 4.851 4.740 -0.000 0.000 0.266 150 N C 0.555 176.175 175.510 0.184 0.000 1.175 150 N CA 0.011 53.173 53.050 0.187 0.000 0.945 150 N CB 1.190 39.799 38.487 0.203 0.000 1.063 150 N HN 0.456 nan 8.380 nan 0.000 0.472 151 V N 1.725 121.752 119.914 0.187 0.000 3.484 151 V HA 0.451 4.570 4.120 -0.000 0.000 0.252 151 V C 0.565 176.757 176.094 0.163 0.000 1.282 151 V CA 0.226 62.631 62.300 0.175 0.000 1.104 151 V CB 0.270 32.224 31.823 0.218 0.000 0.868 151 V HN 0.388 nan 8.190 nan 0.000 0.457 152 I N 2.419 123.096 120.570 0.178 0.000 2.545 152 I HA 0.561 4.731 4.170 -0.000 0.000 0.292 152 I C -1.145 175.075 176.117 0.173 0.000 1.040 152 I CA -0.257 61.114 61.300 0.119 0.000 1.068 152 I CB 1.994 39.960 38.000 -0.056 0.000 1.251 152 I HN 0.321 nan 8.210 nan 0.000 0.424 153 N N 3.118 121.884 118.700 0.110 0.000 2.362 153 N HA 0.820 5.560 4.740 -0.000 0.000 0.299 153 N C -0.225 175.328 175.510 0.073 0.000 1.170 153 N CA -0.425 52.695 53.050 0.117 0.000 0.825 153 N CB 3.186 41.739 38.487 0.111 0.000 1.299 153 N HN 0.851 nan 8.380 nan 0.000 0.502 154 G N -1.895 106.938 108.800 0.056 0.000 2.548 154 G HA2 0.478 4.438 3.960 -0.000 0.000 0.301 154 G HA3 0.478 4.438 3.960 -0.000 0.000 0.301 154 G C 0.376 175.257 174.900 -0.033 0.000 1.349 154 G CA 0.249 45.356 45.100 0.012 0.000 0.792 154 G HN 0.716 nan 8.290 nan 0.000 0.481 155 G N -0.414 108.346 108.800 -0.067 0.000 4.728 155 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.233 155 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.233 155 G C 0.952 175.842 174.900 -0.017 0.000 1.486 155 G CA 2.095 47.159 45.100 -0.059 0.000 1.349 155 G HN 2.196 nan 8.290 nan 0.000 0.779 156 S N -2.123 113.550 115.700 -0.045 0.000 2.638 156 S HA 0.608 5.078 4.470 -0.000 0.000 0.274 156 S C 0.390 175.039 174.600 0.082 0.000 1.157 156 S CA 0.768 58.986 58.200 0.030 0.000 0.826 156 S CB 0.650 63.889 63.200 0.066 0.000 1.139 156 S HN 1.246 nan 8.310 nan 0.000 0.474 157 H N -1.529 117.555 119.070 0.024 0.000 4.291 157 H HA -0.173 4.383 4.556 -0.000 0.000 0.127 157 H C 0.152 175.494 175.328 0.023 0.000 0.703 157 H CA 0.677 56.737 56.048 0.020 0.000 1.250 157 H CB -1.351 28.428 29.762 0.027 0.000 0.705 157 H HN 1.004 nan 8.280 nan 0.000 0.553 158 A N 0.039 122.945 122.820 0.143 0.000 2.493 158 A HA 0.696 5.016 4.320 -0.000 0.000 0.300 158 A C -0.769 176.848 177.584 0.055 0.000 1.152 158 A CA 0.011 52.097 52.037 0.082 0.000 0.643 158 A CB 1.578 20.621 19.000 0.072 0.000 1.316 158 A HN 0.704 nan 8.150 nan 0.000 0.469 159 G N 0.344 109.166 108.800 0.037 0.000 2.160 159 G HA2 0.500 4.460 3.960 -0.000 0.000 0.288 159 G HA3 0.500 4.460 3.960 -0.000 0.000 0.288 159 G C -0.750 174.163 174.900 0.020 0.000 1.335 159 G CA 0.229 45.346 45.100 0.028 0.000 1.249 159 G HN 1.028 nan 8.290 nan 0.000 0.614 160 N N 1.848 120.555 118.700 0.012 0.000 2.683 160 N HA 0.452 5.192 4.740 -0.000 0.000 0.135 160 N C 1.099 176.624 175.510 0.025 0.000 1.546 160 N CA 0.008 53.065 53.050 0.012 0.000 1.140 160 N CB 0.549 39.032 38.487 -0.007 0.000 1.077 160 N HN 0.269 nan 8.380 nan 0.000 0.390 161 K N -1.388 119.028 120.400 0.028 0.000 2.585 161 K HA 0.408 4.728 4.320 -0.000 0.000 0.198 161 K C -0.596 176.034 176.600 0.050 0.000 1.403 161 K CA -0.394 55.935 56.287 0.069 0.000 1.021 161 K CB -0.134 32.424 32.500 0.097 0.000 1.558 161 K HN 0.175 nan 8.250 nan 0.000 0.524 162 L N 2.361 123.597 121.223 0.023 0.000 2.878 162 L HA -0.079 4.261 4.340 -0.000 0.000 0.285 162 L C 0.818 177.561 176.870 -0.211 0.000 1.090 162 L CA 0.476 55.300 54.840 -0.027 0.000 1.030 162 L CB 0.031 42.073 42.059 -0.028 0.000 1.431 162 L HN 0.379 nan 8.230 nan 0.000 0.456 163 A N 5.331 127.759 122.820 -0.654 0.000 1.930 163 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 163 A C 1.335 178.568 177.584 -0.584 0.000 1.175 163 A CA 0.673 52.096 52.037 -1.023 0.000 0.627 163 A CB -0.311 17.186 19.000 -2.505 0.000 0.815 163 A HN 0.713 nan 8.150 nan 0.000 0.443 164 M N 0.978 120.371 119.600 -0.346 0.000 2.327 164 M HA -0.007 4.472 4.480 -0.000 0.000 0.353 164 M C 1.245 177.532 176.300 -0.022 0.000 1.539 164 M CA 0.206 55.463 55.300 -0.071 0.000 1.039 164 M CB 0.607 33.231 32.600 0.040 0.000 1.967 164 M HN 0.440 nan 8.290 nan 0.000 0.459 165 Q N 2.146 121.905 119.800 -0.069 0.000 2.020 165 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 165 Q C -0.324 175.606 176.000 -0.115 0.000 0.982 165 Q CA 1.455 57.186 55.803 -0.120 0.000 0.838 165 Q CB 0.208 28.835 28.738 -0.185 0.000 0.899 165 Q HN 0.683 nan 8.270 nan 0.000 0.423 166 E N -0.955 119.133 120.200 -0.186 0.000 2.293 166 E HA 0.416 4.766 4.350 -0.000 0.000 0.270 166 E C -1.558 174.843 176.600 -0.332 0.000 0.879 166 E CA -0.423 55.915 56.400 -0.103 0.000 0.756 166 E CB 1.708 31.377 29.700 -0.051 0.000 1.208 166 E HN -0.072 nan 8.360 nan 0.000 0.428 167 F N 2.261 122.198 119.950 -0.021 0.000 2.499 167 F HA 0.458 4.985 4.527 -0.000 0.000 0.333 167 F C -0.217 175.583 175.800 0.000 0.000 1.138 167 F CA -0.495 57.481 58.000 -0.039 0.000 0.945 167 F CB 1.104 40.063 39.000 -0.068 0.000 1.181 167 F HN 0.196 nan 8.300 nan 0.000 0.435 168 M N 4.803 124.456 119.600 0.088 0.000 2.716 168 M HA 0.700 5.180 4.480 -0.000 0.000 0.307 168 M C -0.768 175.578 176.300 0.077 0.000 1.223 168 M CA -1.034 54.320 55.300 0.091 0.000 0.871 168 M CB 2.895 35.511 32.600 0.026 0.000 1.739 168 M HN 0.468 nan 8.290 nan 0.000 0.475 169 I N -0.299 120.338 120.570 0.112 0.000 2.603 169 I HA 0.770 4.940 4.170 -0.000 0.000 0.300 169 I C -1.535 174.608 176.117 0.043 0.000 1.017 169 I CA -1.043 60.312 61.300 0.093 0.000 1.098 169 I CB 1.596 39.681 38.000 0.142 0.000 1.279 169 I HN 0.473 nan 8.210 nan 0.000 0.437 170 L N 5.551 126.752 121.223 -0.036 0.000 2.457 170 L HA 0.477 4.817 4.340 -0.000 0.000 0.266 170 L C -2.440 174.372 176.870 -0.097 0.000 0.979 170 L CA -1.037 53.714 54.840 -0.148 0.000 0.857 170 L CB 1.848 43.713 42.059 -0.323 0.000 1.213 170 L HN 0.396 nan 8.230 nan 0.000 0.418 171 P HA 0.060 nan 4.420 nan 0.000 0.231 171 P C 1.013 178.348 177.300 0.059 0.000 1.756 171 P CA 0.112 63.204 63.100 -0.014 0.000 0.990 171 P CB -0.001 31.674 31.700 -0.043 0.000 1.973 172 T N -3.204 111.343 114.554 -0.011 0.000 2.833 172 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 172 T C 1.876 176.642 174.700 0.110 0.000 1.054 172 T CA 1.335 63.440 62.100 0.008 0.000 1.135 172 T CB -0.734 68.132 68.868 -0.003 0.000 0.869 172 T HN 0.250 nan 8.240 nan 0.000 0.466 173 G N 0.899 109.757 108.800 0.096 0.000 3.181 173 G HA2 0.524 4.483 3.960 -0.000 0.000 0.219 173 G HA3 0.524 4.483 3.960 -0.000 0.000 0.219 173 G C 0.445 175.410 174.900 0.109 0.000 1.182 173 G CA -0.026 45.136 45.100 0.103 0.000 0.791 173 G HN 0.841 nan 8.290 nan 0.000 0.537 174 A N -0.595 122.324 122.820 0.165 0.000 2.351 174 A HA 0.557 4.877 4.320 -0.000 0.000 0.257 174 A C 1.453 179.102 177.584 0.107 0.000 1.087 174 A CA 0.125 52.177 52.037 0.026 0.000 0.798 174 A CB 0.636 19.524 19.000 -0.187 0.000 1.033 174 A HN 0.106 nan 8.150 nan 0.000 0.488 175 T N 0.761 115.287 114.554 -0.046 0.000 3.014 175 T HA 0.128 4.478 4.350 -0.000 0.000 0.263 175 T C 0.782 175.433 174.700 -0.082 0.000 1.078 175 T CA 1.361 63.469 62.100 0.014 0.000 1.135 175 T CB -0.296 68.567 68.868 -0.009 0.000 0.895 175 T HN 1.046 nan 8.240 nan 0.000 0.480 176 S N -0.968 114.460 115.700 -0.454 0.000 2.688 176 S HA 0.521 4.991 4.470 -0.000 0.000 0.275 176 S C 0.209 174.181 174.600 -1.047 0.000 1.175 176 S CA -0.888 56.965 58.200 -0.579 0.000 0.818 176 S CB 0.626 63.701 63.200 -0.208 0.000 1.157 176 S HN -0.015 nan 8.310 nan 0.000 0.482 177 F N 1.553 121.072 119.950 -0.719 0.000 2.186 177 F HA 0.018 4.545 4.527 0.000 0.000 0.299 177 F C 2.476 178.093 175.800 -0.306 0.000 1.090 177 F CA 2.226 59.933 58.000 -0.489 0.000 1.307 177 F CB -0.666 38.247 39.000 -0.145 0.000 1.019 177 F HN 0.724 nan 8.300 nan 0.000 0.489 178 T N -0.258 114.213 114.554 -0.139 0.000 2.622 178 T HA -0.270 4.080 4.350 -0.000 0.000 0.266 178 T C 1.894 176.447 174.700 -0.246 0.000 1.047 178 T CA 1.742 63.772 62.100 -0.118 0.000 1.159 178 T CB -0.473 68.361 68.868 -0.058 0.000 0.863 178 T HN 0.356 nan 8.240 nan 0.000 0.422 179 E N 0.667 120.700 120.200 -0.279 0.000 2.171 179 E HA -0.171 4.179 4.350 -0.000 0.000 0.197 179 E C 2.297 178.678 176.600 -0.366 0.000 0.997 179 E CA 1.042 57.275 56.400 -0.279 0.000 0.810 179 E CB -0.161 29.392 29.700 -0.247 0.000 0.738 179 E HN 0.484 nan 8.360 nan 0.000 0.467 180 A N 0.433 122.943 122.820 -0.517 0.000 1.968 180 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 180 A C 2.050 179.413 177.584 -0.369 0.000 1.169 180 A CA 0.938 52.696 52.037 -0.465 0.000 0.638 180 A CB -0.209 18.436 19.000 -0.592 0.000 0.812 180 A HN 0.206 nan 8.150 nan 0.000 0.446 181 M N -0.620 118.713 119.600 -0.446 0.000 2.132 181 M HA -0.056 4.424 4.480 -0.000 0.000 0.263 181 M C 2.172 178.314 176.300 -0.262 0.000 1.065 181 M CA 1.577 56.688 55.300 -0.316 0.000 1.122 181 M CB -1.165 31.293 32.600 -0.238 0.000 1.365 181 M HN 0.613 nan 8.290 nan 0.000 0.411 182 R N 0.133 120.503 120.500 -0.218 0.000 2.070 182 R HA -0.123 4.217 4.340 -0.000 0.000 0.233 182 R C 2.177 178.375 176.300 -0.170 0.000 1.137 182 R CA 1.663 57.675 56.100 -0.146 0.000 0.945 182 R CB -0.198 30.042 30.300 -0.100 0.000 0.845 182 R HN 0.260 nan 8.270 nan 0.000 0.430 183 M N -0.069 119.348 119.600 -0.304 0.000 2.106 183 M HA -0.126 4.354 4.480 -0.000 0.000 0.259 183 M C 2.309 178.465 176.300 -0.240 0.000 1.068 183 M CA 1.960 56.986 55.300 -0.458 0.000 1.100 183 M CB -0.478 31.718 32.600 -0.673 0.000 1.351 183 M HN 0.479 nan 8.290 nan 0.000 0.404 184 G N -0.024 108.606 108.800 -0.284 0.000 2.421 184 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 184 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 184 G C 1.564 176.103 174.900 -0.601 0.000 1.171 184 G CA 1.583 46.349 45.100 -0.557 0.000 0.775 184 G HN 0.537 nan 8.290 nan 0.000 0.543 185 T N -0.567 113.691 114.554 -0.494 0.000 2.777 185 T HA -0.012 4.338 4.350 -0.000 0.000 0.266 185 T C 1.993 176.579 174.700 -0.190 0.000 1.040 185 T CA 1.591 63.453 62.100 -0.398 0.000 1.141 185 T CB -0.320 68.395 68.868 -0.254 0.000 0.868 185 T HN 0.454 nan 8.240 nan 0.000 0.444 186 E N 0.858 121.059 120.200 0.001 0.000 2.058 186 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 186 E C 2.441 179.168 176.600 0.211 0.000 0.997 186 E CA 1.324 57.825 56.400 0.168 0.000 0.801 186 E CB -0.424 29.445 29.700 0.282 0.000 0.746 186 E HN 0.339 nan 8.360 nan 0.000 0.450 187 V N 0.824 120.848 119.914 0.183 0.000 2.343 187 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 187 V C 2.094 178.271 176.094 0.139 0.000 1.051 187 V CA 1.927 64.344 62.300 0.196 0.000 1.036 187 V CB -0.612 31.298 31.823 0.144 0.000 0.654 187 V HN 0.307 nan 8.190 nan 0.000 0.451 188 Y N 0.946 121.187 120.300 -0.098 0.000 2.151 188 Y HA -0.333 4.217 4.550 -0.000 0.000 0.284 188 Y C 2.510 178.435 175.900 0.042 0.000 1.166 188 Y CA 2.352 60.399 58.100 -0.088 0.000 1.163 188 Y CB -0.449 37.776 38.460 -0.392 0.000 0.974 188 Y HN 0.451 nan 8.280 nan 0.000 0.511 189 H N -2.592 116.549 119.070 0.120 0.000 2.333 189 H HA -0.097 4.459 4.556 -0.000 0.000 0.302 189 H C 1.969 177.233 175.328 -0.106 0.000 1.075 189 H CA 1.589 57.627 56.048 -0.017 0.000 1.348 189 H CB -0.291 29.442 29.762 -0.048 0.000 1.393 189 H HN 0.444 nan 8.280 nan 0.000 0.509 190 H N -0.411 118.714 119.070 0.092 0.000 2.422 190 H HA -0.129 4.427 4.556 -0.000 0.000 0.298 190 H C 2.008 177.297 175.328 -0.065 0.000 1.098 190 H CA 1.086 57.142 56.048 0.014 0.000 1.315 190 H CB 0.144 29.920 29.762 0.024 0.000 1.382 190 H HN 0.176 nan 8.280 nan 0.000 0.523 191 L N 0.989 122.223 121.223 0.018 0.000 2.217 191 L HA -0.067 4.273 4.340 -0.000 0.000 0.211 191 L C 2.072 178.667 176.870 -0.458 0.000 1.107 191 L CA 1.560 56.319 54.840 -0.135 0.000 0.783 191 L CB -0.277 41.758 42.059 -0.040 0.000 0.919 191 L HN 0.047 nan 8.230 nan 0.000 0.442 192 K N -0.575 119.497 120.400 -0.547 0.000 2.062 192 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 192 K C 2.040 178.415 176.600 -0.376 0.000 1.051 192 K CA 1.102 56.919 56.287 -0.783 0.000 0.941 192 K CB -0.183 32.089 32.500 -0.380 0.000 0.719 192 K HN 0.408 nan 8.250 nan 0.000 0.440 193 A N 0.739 123.448 122.820 -0.186 0.000 1.883 193 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 193 A C 2.237 179.769 177.584 -0.086 0.000 1.186 193 A CA 1.841 53.822 52.037 -0.094 0.000 0.624 193 A CB -0.819 18.169 19.000 -0.020 0.000 0.822 193 A HN 0.169 nan 8.150 nan 0.000 0.444 194 V N 0.138 120.001 119.914 -0.084 0.000 2.295 194 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 194 V C 2.427 178.510 176.094 -0.017 0.000 1.049 194 V CA 2.160 64.432 62.300 -0.047 0.000 1.024 194 V CB -0.697 31.105 31.823 -0.035 0.000 0.648 194 V HN 0.576 nan 8.190 nan 0.000 0.447 195 I N -0.389 120.116 120.570 -0.109 0.000 2.315 195 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 195 I C 2.545 178.702 176.117 0.066 0.000 1.117 195 I CA 1.554 62.841 61.300 -0.021 0.000 1.404 195 I CB -0.384 37.391 38.000 -0.375 0.000 1.071 195 I HN 0.268 nan 8.210 nan 0.000 0.419 196 K N 1.383 121.742 120.400 -0.069 0.000 2.002 196 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 196 K C 2.236 178.841 176.600 0.008 0.000 1.048 196 K CA 1.584 57.852 56.287 -0.033 0.000 0.930 196 K CB -0.134 32.325 32.500 -0.069 0.000 0.714 196 K HN 0.272 nan 8.250 nan 0.000 0.438 197 A N 1.627 124.441 122.820 -0.011 0.000 1.841 197 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 197 A C 2.178 179.729 177.584 -0.055 0.000 1.199 197 A CA 1.521 53.541 52.037 -0.028 0.000 0.621 197 A CB -0.643 18.336 19.000 -0.036 0.000 0.835 197 A HN 0.287 nan 8.150 nan 0.000 0.445 198 R N -1.837 118.622 120.500 -0.067 0.000 2.120 198 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 198 R C 0.663 176.640 176.300 -0.538 0.000 1.123 198 R CA 1.567 57.471 56.100 -0.327 0.000 0.975 198 R CB -0.244 29.792 30.300 -0.440 0.000 0.866 198 R HN 0.642 nan 8.270 nan 0.000 0.446 199 F N -1.387 118.522 119.950 -0.068 0.000 2.798 199 F HA 0.375 4.902 4.527 -0.000 0.000 0.328 199 F C 0.677 176.448 175.800 -0.047 0.000 1.098 199 F CA 0.130 58.098 58.000 -0.054 0.000 1.172 199 F CB 0.747 39.713 39.000 -0.057 0.000 1.072 199 F HN 0.045 nan 8.300 nan 0.000 0.555 200 G N 0.969 109.835 108.800 0.110 0.000 2.692 200 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.686 200 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.686 200 G C 0.179 175.103 174.900 0.040 0.000 1.243 200 G CA -0.435 44.698 45.100 0.055 0.000 0.782 200 G HN 0.194 nan 8.290 nan 0.000 0.625 201 L N 0.935 122.168 121.223 0.016 0.000 2.051 201 L HA -0.087 4.253 4.340 -0.000 0.000 0.214 201 L C 2.812 179.690 176.870 0.014 0.000 1.076 201 L CA 3.273 58.117 54.840 0.006 0.000 0.758 201 L CB -0.538 41.525 42.059 0.005 0.000 0.890 201 L HN 0.866 nan 8.230 nan 0.000 0.433 202 D N -0.672 119.742 120.400 0.023 0.000 2.265 202 D HA -0.209 4.431 4.640 -0.000 0.000 0.208 202 D C 1.690 178.005 176.300 0.026 0.000 0.977 202 D CA 1.158 55.174 54.000 0.027 0.000 0.871 202 D CB -0.214 40.603 40.800 0.029 0.000 0.925 202 D HN 0.497 nan 8.370 nan 0.000 0.485 203 A N 0.870 123.700 122.820 0.016 0.000 2.235 203 A HA 0.006 4.326 4.320 -0.000 0.000 0.208 203 A C 2.084 179.650 177.584 -0.030 0.000 1.172 203 A CA 1.141 53.165 52.037 -0.021 0.000 0.786 203 A CB -0.670 18.301 19.000 -0.048 0.000 0.804 203 A HN 0.409 nan 8.150 nan 0.000 0.479 204 T N -2.582 111.971 114.554 -0.001 0.000 3.169 204 T HA 0.536 4.886 4.350 -0.000 0.000 0.250 204 T C 0.757 175.587 174.700 0.217 0.000 1.111 204 T CA 0.334 62.470 62.100 0.061 0.000 1.010 204 T CB -0.390 68.463 68.868 -0.024 0.000 0.984 204 T HN 0.496 nan 8.240 nan 0.000 0.537 205 A N 1.687 124.588 122.820 0.135 0.000 2.366 205 A HA 0.627 4.947 4.320 -0.000 0.000 0.249 205 A C 0.537 178.204 177.584 0.138 0.000 1.084 205 A CA -0.453 51.656 52.037 0.119 0.000 0.794 205 A CB 0.261 19.304 19.000 0.072 0.000 1.034 205 A HN 0.918 nan 8.150 nan 0.000 0.491 206 V N -0.421 119.549 119.914 0.094 0.000 2.881 206 V HA 0.912 5.032 4.120 -0.000 0.000 0.316 206 V C 0.566 176.685 176.094 0.042 0.000 1.070 206 V CA -0.060 62.273 62.300 0.054 0.000 0.976 206 V CB 1.158 32.991 31.823 0.016 0.000 1.038 206 V HN 1.287 nan 8.190 nan 0.000 0.446 207 G N 0.722 109.545 108.800 0.039 0.000 2.532 207 G HA2 0.352 4.312 3.960 -0.000 0.000 0.291 207 G HA3 0.352 4.312 3.960 -0.000 0.000 0.291 207 G C 0.173 175.087 174.900 0.024 0.000 1.349 207 G CA 0.016 45.144 45.100 0.047 0.000 1.038 207 G HN 0.765 nan 8.290 nan 0.000 0.518 208 D N -0.108 120.296 120.400 0.007 0.000 2.203 208 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 208 D C 1.731 177.994 176.300 -0.062 0.000 0.997 208 D CA 1.322 55.289 54.000 -0.055 0.000 0.863 208 D CB 0.195 40.911 40.800 -0.139 0.000 0.928 208 D HN 0.628 nan 8.370 nan 0.000 0.458 209 E N -0.876 119.312 120.200 -0.020 0.000 2.465 209 E HA 0.296 4.645 4.350 -0.000 0.000 0.195 209 E C 1.111 177.740 176.600 0.048 0.000 1.028 209 E CA 0.253 56.676 56.400 0.037 0.000 0.899 209 E CB 0.780 30.558 29.700 0.131 0.000 1.032 209 E HN 0.262 nan 8.360 nan 0.000 0.468 210 G N 1.388 110.193 108.800 0.009 0.000 2.176 210 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.253 210 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.253 210 G C 0.476 175.326 174.900 -0.084 0.000 0.979 210 G CA -0.104 44.975 45.100 -0.035 0.000 0.641 210 G HN 0.465 nan 8.290 nan 0.000 0.530 211 G N -0.459 108.307 108.800 -0.058 0.000 2.412 211 G HA2 0.682 4.642 3.960 -0.000 0.000 0.318 211 G HA3 0.682 4.642 3.960 -0.000 0.000 0.318 211 G C 0.022 174.820 174.900 -0.170 0.000 1.146 211 G CA -0.887 44.124 45.100 -0.149 0.000 0.882 211 G HN 0.267 nan 8.290 nan 0.000 0.501 212 F N 0.097 120.071 119.950 0.040 0.000 2.440 212 F HA 0.451 4.977 4.527 -0.000 0.000 0.323 212 F C 0.970 176.735 175.800 -0.058 0.000 1.192 212 F CA -0.013 57.959 58.000 -0.047 0.000 1.252 212 F CB 1.215 40.132 39.000 -0.140 0.000 1.214 212 F HN 0.493 nan 8.300 nan 0.000 0.578 213 A N 1.625 124.507 122.820 0.105 0.000 3.410 213 A HA 0.389 4.709 4.320 -0.000 0.000 0.276 213 A C -2.616 174.907 177.584 -0.102 0.000 0.995 213 A CA -1.123 50.913 52.037 -0.001 0.000 0.934 213 A CB -0.763 18.252 19.000 0.025 0.000 1.191 213 A HN 0.426 nan 8.150 nan 0.000 0.511 214 P HA -0.001 nan 4.420 nan 0.000 0.269 214 P C -0.225 176.882 177.300 -0.323 0.000 1.215 214 P CA 0.012 62.833 63.100 -0.466 0.000 0.780 214 P CB 0.521 31.549 31.700 -1.121 0.000 0.898 215 N N 1.688 120.271 118.700 -0.195 0.000 2.744 215 N HA 0.104 4.844 4.740 -0.000 0.000 0.290 215 N C 0.223 175.746 175.510 0.022 0.000 1.206 215 N CA -0.331 52.698 53.050 -0.036 0.000 1.119 215 N CB -0.947 37.568 38.487 0.047 0.000 1.449 215 N HN 0.269 nan 8.380 nan 0.000 0.514 216 I N -0.771 119.771 120.570 -0.048 0.000 2.566 216 I HA 0.230 4.400 4.170 -0.000 0.000 0.303 216 I C 0.713 176.855 176.117 0.041 0.000 0.983 216 I CA -0.960 60.355 61.300 0.024 0.000 1.235 216 I CB 1.324 39.279 38.000 -0.075 0.000 1.386 216 I HN 0.156 nan 8.210 nan 0.000 0.494 217 L N 2.173 123.437 121.223 0.069 0.000 2.327 217 L HA 0.112 4.452 4.340 -0.000 0.000 0.192 217 L C 1.005 177.944 176.870 0.115 0.000 1.158 217 L CA 0.186 55.077 54.840 0.085 0.000 0.813 217 L CB -0.451 41.649 42.059 0.067 0.000 1.021 217 L HN 0.746 nan 8.230 nan 0.000 0.481 218 N N 0.858 119.611 118.700 0.090 0.000 2.529 218 N HA 0.013 4.753 4.740 -0.000 0.000 0.278 218 N C -0.063 175.495 175.510 0.081 0.000 1.146 218 N CA -0.206 52.918 53.050 0.123 0.000 0.980 218 N CB 0.754 39.307 38.487 0.110 0.000 1.124 218 N HN 0.195 nan 8.380 nan 0.000 0.458 219 N N 1.633 120.439 118.700 0.177 0.000 2.205 219 N HA -0.211 4.529 4.740 -0.000 0.000 0.186 219 N C 1.343 176.759 175.510 -0.157 0.000 1.015 219 N CA 1.060 54.174 53.050 0.106 0.000 0.862 219 N CB 0.015 38.748 38.487 0.410 0.000 0.986 219 N HN 0.687 nan 8.380 nan 0.000 0.429 220 K N 1.238 121.604 120.400 -0.057 0.000 2.209 220 K HA -0.148 4.172 4.320 -0.000 0.000 0.204 220 K C 1.063 177.560 176.600 -0.173 0.000 1.048 220 K CA 1.214 57.398 56.287 -0.171 0.000 0.940 220 K CB 0.092 32.705 32.500 0.188 0.000 0.729 220 K HN -0.061 nan 8.250 nan 0.000 0.451 221 D N 0.427 120.764 120.400 -0.105 0.000 2.117 221 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 221 D C 1.742 177.915 176.300 -0.213 0.000 0.987 221 D CA 1.292 55.240 54.000 -0.086 0.000 0.829 221 D CB -0.127 40.663 40.800 -0.017 0.000 0.961 221 D HN 0.358 nan 8.370 nan 0.000 0.460 222 A N 0.441 123.011 122.820 -0.417 0.000 1.877 222 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 222 A C 2.421 179.663 177.584 -0.570 0.000 1.186 222 A CA 1.079 52.715 52.037 -0.667 0.000 0.620 222 A CB -0.850 17.259 19.000 -1.484 0.000 0.822 222 A HN 0.256 nan 8.150 nan 0.000 0.443 223 L N -0.444 120.396 121.223 -0.639 0.000 2.046 223 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 223 L C 2.180 178.766 176.870 -0.474 0.000 1.077 223 L CA 1.544 55.951 54.840 -0.723 0.000 0.747 223 L CB -0.707 40.425 42.059 -1.545 0.000 0.896 223 L HN 0.362 nan 8.230 nan 0.000 0.432 224 D N -0.051 120.188 120.400 -0.268 0.000 2.117 224 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 224 D C 2.208 178.503 176.300 -0.009 0.000 0.987 224 D CA 1.096 55.108 54.000 0.021 0.000 0.829 224 D CB 0.015 40.859 40.800 0.073 0.000 0.961 224 D HN 0.114 nan 8.370 nan 0.000 0.460 225 L N 1.241 122.425 121.223 -0.066 0.000 1.989 225 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 225 L C 2.438 179.286 176.870 -0.036 0.000 1.071 225 L CA 1.218 56.034 54.840 -0.040 0.000 0.749 225 L CB -0.898 41.116 42.059 -0.076 0.000 0.890 225 L HN 0.039 nan 8.230 nan 0.000 0.431 226 I N -1.270 119.261 120.570 -0.065 0.000 2.179 226 I HA -0.324 3.846 4.170 -0.000 0.000 0.242 226 I C 2.519 178.648 176.117 0.021 0.000 1.088 226 I CA 0.954 62.245 61.300 -0.015 0.000 1.357 226 I CB -0.354 37.632 38.000 -0.023 0.000 1.051 226 I HN 0.359 nan 8.210 nan 0.000 0.409 227 Q N 0.336 120.153 119.800 0.030 0.000 2.135 227 Q HA -0.290 4.050 4.340 -0.000 0.000 0.204 227 Q C 2.038 178.072 176.000 0.057 0.000 0.981 227 Q CA 1.782 57.638 55.803 0.089 0.000 0.856 227 Q CB -0.270 28.582 28.738 0.190 0.000 0.902 227 Q HN 0.597 nan 8.270 nan 0.000 0.425 228 E N -0.063 120.157 120.200 0.034 0.000 2.047 228 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 228 E C 1.898 178.492 176.600 -0.010 0.000 0.987 228 E CA 0.891 57.297 56.400 0.009 0.000 0.799 228 E CB -0.012 29.690 29.700 0.003 0.000 0.752 228 E HN 0.292 nan 8.360 nan 0.000 0.449 229 A N 1.081 123.905 122.820 0.007 0.000 1.940 229 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 229 A C 2.147 179.740 177.584 0.016 0.000 1.176 229 A CA 1.447 53.496 52.037 0.021 0.000 0.631 229 A CB -0.675 18.359 19.000 0.056 0.000 0.814 229 A HN 0.364 nan 8.150 nan 0.000 0.446 230 I N -0.643 119.953 120.570 0.043 0.000 2.315 230 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 230 I C 2.531 178.652 176.117 0.006 0.000 1.117 230 I CA 1.736 63.079 61.300 0.073 0.000 1.404 230 I CB -0.270 37.788 38.000 0.096 0.000 1.071 230 I HN 0.394 nan 8.210 nan 0.000 0.419 231 K N 1.450 121.834 120.400 -0.026 0.000 2.025 231 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 231 K C 2.161 178.671 176.600 -0.150 0.000 1.049 231 K CA 1.215 57.464 56.287 -0.064 0.000 0.933 231 K CB 0.086 32.562 32.500 -0.041 0.000 0.714 231 K HN 0.101 nan 8.250 nan 0.000 0.438 232 K N 0.440 120.722 120.400 -0.197 0.000 2.032 232 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 232 K C 2.137 178.381 176.600 -0.592 0.000 1.048 232 K CA 1.487 57.554 56.287 -0.368 0.000 0.927 232 K CB -0.446 31.805 32.500 -0.415 0.000 0.712 232 K HN 0.275 nan 8.250 nan 0.000 0.441 233 A N 0.406 122.923 122.820 -0.505 0.000 2.067 233 A HA 0.092 4.412 4.320 -0.000 0.000 0.219 233 A C 1.443 178.680 177.584 -0.578 0.000 1.158 233 A CA 1.405 53.206 52.037 -0.394 0.000 0.661 233 A CB -0.482 18.551 19.000 0.054 0.000 0.801 233 A HN 0.458 nan 8.150 nan 0.000 0.452 234 G N -2.776 105.769 108.800 -0.425 0.000 2.182 234 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.248 234 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.248 234 G C 0.064 174.686 174.900 -0.463 0.000 1.042 234 G CA 0.478 45.335 45.100 -0.405 0.000 0.775 234 G HN 0.483 nan 8.290 nan 0.000 0.501 235 Y N 0.428 120.721 120.300 -0.012 0.000 2.612 235 Y HA 0.303 4.853 4.550 -0.000 0.000 0.250 235 Y C 1.716 177.625 175.900 0.014 0.000 1.175 235 Y CA -0.352 57.751 58.100 0.006 0.000 1.205 235 Y CB 0.079 38.546 38.460 0.012 0.000 1.201 235 Y HN 0.201 nan 8.280 nan 0.000 0.532 236 T N 0.750 115.372 114.554 0.114 0.000 2.866 236 T HA 0.286 4.636 4.350 -0.000 0.000 0.293 236 T C 1.326 176.081 174.700 0.092 0.000 1.005 236 T CA 1.563 63.715 62.100 0.086 0.000 1.162 236 T CB 0.098 68.991 68.868 0.042 0.000 0.968 236 T HN 0.733 nan 8.240 nan 0.000 0.530 237 G N 2.946 111.799 108.800 0.090 0.000 2.176 237 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.253 237 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.253 237 G C 0.929 175.882 174.900 0.088 0.000 0.979 237 G CA 0.269 45.417 45.100 0.081 0.000 0.641 237 G HN 0.630 nan 8.290 nan 0.000 0.530 238 K N -0.715 119.747 120.400 0.104 0.000 2.435 238 K HA 0.430 4.750 4.320 -0.000 0.000 0.199 238 K C 0.861 177.494 176.600 0.055 0.000 1.153 238 K CA 0.163 56.501 56.287 0.085 0.000 0.974 238 K CB 1.219 33.780 32.500 0.102 0.000 0.997 238 K HN 0.462 nan 8.250 nan 0.000 0.547 239 I N 2.155 122.767 120.570 0.069 0.000 2.474 239 I HA 0.193 4.363 4.170 -0.000 0.000 0.294 239 I C -0.180 175.970 176.117 0.054 0.000 1.005 239 I CA -0.554 60.774 61.300 0.047 0.000 1.113 239 I CB 2.030 40.071 38.000 0.068 0.000 1.289 239 I HN -0.058 nan 8.210 nan 0.000 0.436 240 E N 5.494 125.707 120.200 0.023 0.000 2.299 240 E HA 0.641 4.991 4.350 -0.000 0.000 0.260 240 E C -1.057 175.552 176.600 0.016 0.000 0.944 240 E CA -0.943 55.476 56.400 0.031 0.000 0.815 240 E CB 2.854 32.567 29.700 0.022 0.000 1.252 240 E HN 0.374 nan 8.360 nan 0.000 0.418 241 I N 0.305 120.895 120.570 0.033 0.000 2.607 241 I HA 0.530 4.700 4.170 -0.000 0.000 0.305 241 I C 0.199 176.309 176.117 -0.011 0.000 0.995 241 I CA -0.578 60.735 61.300 0.022 0.000 1.148 241 I CB 1.984 40.010 38.000 0.043 0.000 1.323 241 I HN 0.499 nan 8.210 nan 0.000 0.461 242 G N 4.758 113.535 108.800 -0.039 0.000 2.620 242 G HA2 0.798 4.758 3.960 -0.000 0.000 0.301 242 G HA3 0.798 4.758 3.960 -0.000 0.000 0.301 242 G C -1.190 173.629 174.900 -0.134 0.000 1.347 242 G CA -0.573 44.481 45.100 -0.076 0.000 0.971 242 G HN 0.417 nan 8.290 nan 0.000 0.488 243 M N 0.649 120.138 119.600 -0.185 0.000 2.691 243 M HA 0.486 4.966 4.480 -0.000 0.000 0.293 243 M C -1.773 174.371 176.300 -0.260 0.000 1.259 243 M CA -0.871 54.238 55.300 -0.318 0.000 0.827 243 M CB 3.141 35.504 32.600 -0.395 0.000 1.753 243 M HN 0.474 nan 8.290 nan 0.000 0.465 244 D N 0.719 120.940 120.400 -0.298 0.000 2.375 244 D HA 0.306 4.946 4.640 -0.000 0.000 0.241 244 D C -0.228 175.945 176.300 -0.212 0.000 1.361 244 D CA -0.249 53.631 54.000 -0.200 0.000 0.995 244 D CB 1.719 42.444 40.800 -0.124 0.000 1.312 244 D HN 0.333 nan 8.370 nan 0.000 0.576 245 V N 2.760 122.560 119.914 -0.190 0.000 2.719 245 V HA 0.060 4.180 4.120 -0.000 0.000 0.252 245 V C 1.851 177.973 176.094 0.047 0.000 1.065 245 V CA 0.911 63.173 62.300 -0.063 0.000 1.086 245 V CB -0.946 30.838 31.823 -0.066 0.000 0.700 245 V HN 0.870 nan 8.190 nan 0.000 0.467 246 A N 0.313 123.104 122.820 -0.047 0.000 2.771 246 A HA -0.290 4.030 4.320 -0.000 0.000 0.294 246 A C 1.758 179.266 177.584 -0.127 0.000 1.500 246 A CA 1.100 53.122 52.037 -0.025 0.000 0.829 246 A CB -1.671 17.338 19.000 0.016 0.000 0.998 246 A HN 1.178 nan 8.150 nan 0.000 0.526 247 A N -0.296 122.325 122.820 -0.332 0.000 2.148 247 A HA -0.033 4.287 4.320 -0.000 0.000 0.222 247 A C 2.329 179.576 177.584 -0.562 0.000 1.161 247 A CA 2.298 53.791 52.037 -0.906 0.000 0.662 247 A CB -0.999 17.654 19.000 -0.578 0.000 0.799 247 A HN 1.783 nan 8.150 nan 0.000 0.466 248 S N 0.375 115.964 115.700 -0.186 0.000 2.399 248 S HA -0.171 4.299 4.470 -0.000 0.000 0.231 248 S C 1.567 176.157 174.600 -0.017 0.000 1.022 248 S CA 1.220 59.403 58.200 -0.029 0.000 0.983 248 S CB -0.313 62.904 63.200 0.029 0.000 0.803 248 S HN 0.695 nan 8.310 nan 0.000 0.480 249 E N 1.670 121.849 120.200 -0.034 0.000 2.110 249 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 249 E C 1.552 178.278 176.600 0.210 0.000 0.988 249 E CA 1.014 57.479 56.400 0.109 0.000 0.804 249 E CB -0.375 29.441 29.700 0.193 0.000 0.745 249 E HN 0.873 nan 8.360 nan 0.000 0.458 250 F N -1.347 118.691 119.950 0.147 0.000 2.693 250 F HA 0.200 4.727 4.527 -0.000 0.000 0.303 250 F C 0.631 176.531 175.800 0.166 0.000 1.097 250 F CA -1.228 56.870 58.000 0.162 0.000 1.330 250 F CB -0.907 38.208 39.000 0.191 0.000 1.067 250 F HN -0.217 nan 8.300 nan 0.000 0.565 251 Y N 3.659 123.878 120.300 -0.136 0.000 2.537 251 Y HA 0.290 4.840 4.550 -0.000 0.000 0.339 251 Y C 0.745 176.531 175.900 -0.189 0.000 1.066 251 Y CA -1.021 56.819 58.100 -0.432 0.000 1.357 251 Y CB 0.317 38.466 38.460 -0.519 0.000 1.175 251 Y HN -0.070 nan 8.280 nan 0.000 0.525 252 K N 3.062 123.151 120.400 -0.518 0.000 3.860 252 K HA 0.168 4.487 4.320 -0.000 0.000 0.165 252 K C 0.349 176.564 176.600 -0.641 0.000 1.146 252 K CA 0.032 56.073 56.287 -0.411 0.000 1.673 252 K CB -0.525 31.881 32.500 -0.157 0.000 2.306 252 K HN 0.548 nan 8.250 nan 0.000 0.504 253 Q N 1.707 121.269 119.800 -0.397 0.000 2.397 253 Q HA 0.102 4.442 4.340 -0.000 0.000 0.193 253 Q C -0.582 175.209 176.000 -0.348 0.000 1.083 253 Q CA -0.038 55.580 55.803 -0.308 0.000 1.108 253 Q CB -0.177 28.479 28.738 -0.137 0.000 1.172 253 Q HN 0.450 nan 8.270 nan 0.000 0.617 254 N N 1.109 119.729 118.700 -0.134 0.000 2.219 254 N HA -0.137 4.603 4.740 -0.000 0.000 0.263 254 N C -0.444 175.131 175.510 0.108 0.000 1.269 254 N CA 0.662 53.728 53.050 0.028 0.000 0.831 254 N CB -0.370 38.145 38.487 0.047 0.000 1.059 254 N HN 0.716 nan 8.380 nan 0.000 0.475 255 N N -0.873 118.005 118.700 0.296 0.000 2.666 255 N HA -0.234 4.506 4.740 -0.000 0.000 0.248 255 N C -1.208 174.477 175.510 0.292 0.000 1.118 255 N CA 1.197 54.431 53.050 0.306 0.000 0.722 255 N CB -1.158 37.436 38.487 0.178 0.000 1.050 255 N HN 0.566 nan 8.380 nan 0.000 0.550 256 I N 0.586 121.274 120.570 0.197 0.000 2.418 256 I HA 0.343 4.513 4.170 -0.000 0.000 0.287 256 I C -0.384 175.760 176.117 0.045 0.000 1.008 256 I CA -1.045 60.327 61.300 0.120 0.000 1.104 256 I CB 0.784 38.793 38.000 0.015 0.000 1.264 256 I HN 0.056 nan 8.210 nan 0.000 0.438 257 Y N 4.854 125.336 120.300 0.303 0.000 2.409 257 Y HA 0.442 4.992 4.550 -0.000 0.000 0.339 257 Y C 0.688 176.820 175.900 0.387 0.000 1.033 257 Y CA -0.034 58.309 58.100 0.404 0.000 1.094 257 Y CB 1.944 40.667 38.460 0.439 0.000 1.210 257 Y HN 0.545 nan 8.280 nan 0.000 0.456 258 D N 0.066 120.830 120.400 0.607 0.000 2.174 258 D HA -0.016 4.624 4.640 -0.000 0.000 0.077 258 D C 0.430 177.033 176.300 0.505 0.000 1.426 258 D CA 0.639 54.913 54.000 0.456 0.000 1.224 258 D CB -0.036 40.906 40.800 0.235 0.000 2.672 258 D HN 0.458 nan 8.370 nan 0.000 0.195 259 L N 0.712 122.145 121.223 0.350 0.000 4.610 259 L HA -0.225 4.114 4.340 -0.000 0.000 0.397 259 L C -0.726 176.285 176.870 0.235 0.000 0.806 259 L CA 2.390 57.393 54.840 0.271 0.000 2.169 259 L CB -1.258 40.930 42.059 0.214 0.000 1.402 259 L HN 0.412 nan 8.230 nan 0.000 0.603 260 D N -1.329 119.226 120.400 0.258 0.000 2.983 260 D HA -0.235 4.405 4.640 -0.000 0.000 0.225 260 D C 0.361 176.810 176.300 0.248 0.000 1.174 260 D CA 1.381 55.476 54.000 0.159 0.000 0.831 260 D CB -1.345 39.513 40.800 0.097 0.000 1.104 260 D HN 0.489 nan 8.370 nan 0.000 0.421 261 F N -0.544 119.381 119.950 -0.041 0.000 2.907 261 F HA -0.339 4.188 4.527 -0.000 0.000 0.244 261 F C 0.899 176.682 175.800 -0.029 0.000 1.007 261 F CA 1.304 59.261 58.000 -0.073 0.000 0.872 261 F CB -2.076 36.873 39.000 -0.084 0.000 0.767 261 F HN 0.270 nan 8.300 nan 0.000 0.837 262 K N -2.205 118.277 120.400 0.138 0.000 3.161 262 K HA -0.172 4.148 4.320 -0.000 0.000 0.270 262 K C -0.217 176.432 176.600 0.081 0.000 1.115 262 K CA 0.911 57.250 56.287 0.086 0.000 0.789 262 K CB -1.987 30.546 32.500 0.054 0.000 1.256 262 K HN 0.422 nan 8.250 nan 0.000 0.492 263 T N -0.263 114.343 114.554 0.087 0.000 2.985 263 T HA 0.448 4.798 4.350 -0.000 0.000 0.315 263 T C 1.038 175.770 174.700 0.053 0.000 1.001 263 T CA -0.085 62.053 62.100 0.063 0.000 1.016 263 T CB 1.620 70.522 68.868 0.056 0.000 0.993 263 T HN 0.270 nan 8.240 nan 0.000 0.454 264 A N 2.609 125.455 122.820 0.044 0.000 2.255 264 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 264 A C 1.498 179.100 177.584 0.030 0.000 1.175 264 A CA 1.339 53.398 52.037 0.036 0.000 0.682 264 A CB -0.320 18.698 19.000 0.030 0.000 0.784 264 A HN 0.827 nan 8.150 nan 0.000 0.482 265 N N -1.886 116.830 118.700 0.028 0.000 2.301 265 N HA 0.071 4.811 4.740 -0.000 0.000 0.247 265 N C 0.401 175.919 175.510 0.014 0.000 1.347 265 N CA -0.038 53.023 53.050 0.019 0.000 0.844 265 N CB 0.151 38.646 38.487 0.015 0.000 1.332 265 N HN 0.566 nan 8.380 nan 0.000 0.494 266 N N 1.129 119.841 118.700 0.019 0.000 2.449 266 N HA -0.042 4.698 4.740 -0.000 0.000 0.191 266 N C -0.907 174.598 175.510 -0.009 0.000 1.161 266 N CA -0.121 52.930 53.050 0.002 0.000 0.863 266 N CB 0.256 38.750 38.487 0.011 0.000 0.980 266 N HN 0.303 nan 8.380 nan 0.000 0.458 267 D N -0.983 119.421 120.400 0.007 0.000 2.506 267 D HA 0.165 4.805 4.640 -0.000 0.000 0.234 267 D C 1.444 177.741 176.300 -0.006 0.000 1.143 267 D CA 0.793 54.797 54.000 0.008 0.000 0.871 267 D CB 0.286 41.094 40.800 0.014 0.000 1.190 267 D HN 0.132 nan 8.370 nan 0.000 0.459 268 G N 1.385 110.182 108.800 -0.005 0.000 2.498 268 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.229 268 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.229 268 G C 1.338 176.220 174.900 -0.031 0.000 1.156 268 G CA 0.350 45.443 45.100 -0.011 0.000 0.680 268 G HN 0.550 nan 8.290 nan 0.000 0.512 269 S N 1.228 116.900 115.700 -0.048 0.000 2.595 269 S HA 0.187 4.657 4.470 -0.000 0.000 0.235 269 S C 1.102 175.620 174.600 -0.137 0.000 0.974 269 S CA 1.684 59.836 58.200 -0.081 0.000 0.942 269 S CB -0.169 62.980 63.200 -0.085 0.000 0.766 269 S HN 0.920 nan 8.310 nan 0.000 0.536 270 Q N -0.290 119.444 119.800 -0.110 0.000 2.375 270 Q HA 0.197 4.537 4.340 -0.000 0.000 0.261 270 Q C -0.578 175.414 176.000 -0.012 0.000 0.741 270 Q CA -0.213 55.509 55.803 -0.135 0.000 1.041 270 Q CB -0.379 28.173 28.738 -0.310 0.000 1.393 270 Q HN 0.134 nan 8.270 nan 0.000 0.369 271 K N 2.791 123.193 120.400 0.003 0.000 2.155 271 K HA 0.279 4.599 4.320 -0.000 0.000 0.240 271 K C -0.352 176.283 176.600 0.058 0.000 1.193 271 K CA -0.191 56.120 56.287 0.040 0.000 1.104 271 K CB -0.136 32.377 32.500 0.022 0.000 1.558 271 K HN 0.515 nan 8.250 nan 0.000 0.313 272 I N 0.591 121.226 120.570 0.107 0.000 2.389 272 I HA 0.355 4.525 4.170 -0.000 0.000 0.288 272 I C -0.023 176.223 176.117 0.215 0.000 0.999 272 I CA -0.861 60.512 61.300 0.121 0.000 1.129 272 I CB 1.763 39.816 38.000 0.089 0.000 1.288 272 I HN 0.249 nan 8.210 nan 0.000 0.444 273 S N 3.828 119.633 115.700 0.174 0.000 2.608 273 S HA 0.359 4.829 4.470 -0.000 0.000 0.261 273 S C 1.429 176.189 174.600 0.267 0.000 1.314 273 S CA -0.070 58.270 58.200 0.233 0.000 0.992 273 S CB 1.241 64.527 63.200 0.144 0.000 0.935 273 S HN 0.923 nan 8.310 nan 0.000 0.564 274 G N 0.631 109.632 108.800 0.334 0.000 2.513 274 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 274 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 274 G C 0.974 175.936 174.900 0.102 0.000 1.160 274 G CA 1.098 46.336 45.100 0.229 0.000 0.767 274 G HN 0.813 nan 8.290 nan 0.000 0.571 275 D N 0.274 120.702 120.400 0.047 0.000 2.182 275 D HA -0.094 4.546 4.640 -0.000 0.000 0.201 275 D C 2.648 178.951 176.300 0.004 0.000 0.986 275 D CA 0.984 54.995 54.000 0.017 0.000 0.847 275 D CB -0.134 40.672 40.800 0.009 0.000 0.942 275 D HN 0.469 nan 8.370 nan 0.000 0.467 276 Q N -0.260 119.545 119.800 0.008 0.000 2.172 276 Q HA -0.069 4.271 4.340 -0.000 0.000 0.200 276 Q C 2.142 178.073 176.000 -0.116 0.000 0.964 276 Q CA 0.354 56.136 55.803 -0.034 0.000 0.855 276 Q CB 0.043 28.778 28.738 -0.005 0.000 0.918 276 Q HN 0.150 nan 8.270 nan 0.000 0.444 277 L N 0.785 121.936 121.223 -0.120 0.000 2.109 277 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 277 L C 2.255 178.764 176.870 -0.602 0.000 1.086 277 L CA 1.664 56.289 54.840 -0.358 0.000 0.760 277 L CB -0.299 41.576 42.059 -0.307 0.000 0.910 277 L HN 0.002 nan 8.230 nan 0.000 0.437 278 R N -0.668 119.748 120.500 -0.141 0.000 2.092 278 R HA -0.191 4.149 4.340 -0.000 0.000 0.231 278 R C 2.017 178.296 176.300 -0.035 0.000 1.119 278 R CA 1.739 57.890 56.100 0.086 0.000 0.970 278 R CB -0.286 30.168 30.300 0.255 0.000 0.864 278 R HN 0.523 nan 8.270 nan 0.000 0.440 279 D N -0.171 120.170 120.400 -0.097 0.000 2.117 279 D HA -0.200 4.440 4.640 -0.000 0.000 0.198 279 D C 2.019 178.208 176.300 -0.185 0.000 0.982 279 D CA 1.295 55.240 54.000 -0.093 0.000 0.828 279 D CB 0.032 40.787 40.800 -0.076 0.000 0.967 279 D HN 0.200 nan 8.370 nan 0.000 0.464 280 M N -0.734 118.666 119.600 -0.334 0.000 2.144 280 M HA -0.248 4.232 4.480 -0.000 0.000 0.260 280 M C 1.389 177.279 176.300 -0.683 0.000 1.067 280 M CA 1.417 56.392 55.300 -0.543 0.000 1.095 280 M CB -0.165 32.074 32.600 -0.602 0.000 1.365 280 M HN 0.168 nan 8.290 nan 0.000 0.406 281 Y N 0.096 120.183 120.300 -0.355 0.000 2.181 281 Y HA -0.223 4.327 4.550 -0.000 0.000 0.288 281 Y C 2.356 178.209 175.900 -0.079 0.000 1.146 281 Y CA 1.278 59.252 58.100 -0.211 0.000 1.164 281 Y CB -0.841 37.536 38.460 -0.137 0.000 0.982 281 Y HN 0.277 nan 8.280 nan 0.000 0.515 282 M N -0.096 119.554 119.600 0.083 0.000 2.159 282 M HA -0.166 4.314 4.480 -0.000 0.000 0.263 282 M C 1.865 178.208 176.300 0.072 0.000 1.063 282 M CA 1.360 56.706 55.300 0.077 0.000 1.110 282 M CB -1.256 31.372 32.600 0.046 0.000 1.374 282 M HN 0.363 nan 8.290 nan 0.000 0.411 283 E N -0.139 120.062 120.200 0.002 0.000 2.051 283 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 283 E C 1.977 178.724 176.600 0.245 0.000 0.991 283 E CA 1.051 57.481 56.400 0.050 0.000 0.799 283 E CB -0.217 29.465 29.700 -0.031 0.000 0.748 283 E HN 0.297 nan 8.360 nan 0.000 0.449 284 F N 0.876 120.946 119.950 0.200 0.000 2.126 284 F HA -0.209 4.318 4.527 -0.000 0.000 0.299 284 F C 2.522 178.494 175.800 0.287 0.000 1.096 284 F CA 0.220 58.430 58.000 0.350 0.000 1.255 284 F CB -1.253 37.945 39.000 0.331 0.000 0.997 284 F HN 0.133 nan 8.300 nan 0.000 0.479 285 C N 0.711 120.242 119.300 0.385 0.000 2.425 285 C HA -0.187 4.273 4.460 -0.000 0.000 0.277 285 C C 2.650 177.736 174.990 0.160 0.000 1.280 285 C CA 1.488 60.647 59.018 0.235 0.000 1.744 285 C CB -1.195 26.641 27.740 0.160 0.000 1.989 285 C HN 0.514 nan 8.230 nan 0.000 0.491 286 K N -0.130 120.344 120.400 0.124 0.000 2.262 286 K HA 0.033 4.353 4.320 -0.000 0.000 0.200 286 K C 1.042 177.644 176.600 0.003 0.000 1.049 286 K CA 1.220 57.542 56.287 0.058 0.000 0.979 286 K CB -0.202 32.320 32.500 0.037 0.000 0.773 286 K HN 0.310 nan 8.250 nan 0.000 0.474 287 D N 0.153 120.534 120.400 -0.031 0.000 2.240 287 D HA 0.095 4.735 4.640 -0.000 0.000 0.206 287 D C -0.106 175.881 176.300 -0.521 0.000 0.963 287 D CA 0.734 54.550 54.000 -0.306 0.000 0.863 287 D CB 0.179 40.716 40.800 -0.439 0.000 0.973 287 D HN 0.068 nan 8.370 nan 0.000 0.501 288 F N -0.565 119.442 119.950 0.094 0.000 2.579 288 F HA 0.366 4.893 4.527 -0.000 0.000 0.324 288 F C -2.006 173.834 175.800 0.067 0.000 1.058 288 F CA -2.685 55.353 58.000 0.063 0.000 0.944 288 F CB 1.314 40.336 39.000 0.037 0.000 1.245 288 F HN -0.373 nan 8.300 nan 0.000 0.477 289 P HA 0.204 nan 4.420 nan 0.000 0.226 289 P C -0.403 176.985 177.300 0.146 0.000 1.783 289 P CA 0.343 63.538 63.100 0.158 0.000 0.980 289 P CB -0.418 31.359 31.700 0.128 0.000 1.967 290 I N 1.292 121.960 120.570 0.164 0.000 2.379 290 I HA -0.001 4.169 4.170 -0.000 0.000 0.290 290 I C 1.618 177.794 176.117 0.098 0.000 1.063 290 I CA -0.166 61.206 61.300 0.120 0.000 1.351 290 I CB 1.327 39.415 38.000 0.147 0.000 1.410 290 I HN 0.033 nan 8.210 nan 0.000 0.505 291 V N 1.755 121.722 119.914 0.088 0.000 3.644 291 V HA 0.241 4.361 4.120 -0.000 0.000 0.267 291 V C 0.598 176.774 176.094 0.138 0.000 1.277 291 V CA 0.121 62.505 62.300 0.139 0.000 1.096 291 V CB 0.464 32.426 31.823 0.232 0.000 0.828 291 V HN 0.651 nan 8.190 nan 0.000 0.446 292 S N -0.281 115.455 115.700 0.061 0.000 2.543 292 S HA 0.768 5.238 4.470 -0.000 0.000 0.271 292 S C -1.332 173.228 174.600 -0.067 0.000 1.148 292 S CA -0.533 57.684 58.200 0.027 0.000 0.914 292 S CB 1.686 64.932 63.200 0.077 0.000 1.096 292 S HN 0.328 nan 8.310 nan 0.000 0.471 293 I N 3.201 123.696 120.570 -0.126 0.000 2.499 293 I HA 0.435 4.605 4.170 -0.000 0.000 0.288 293 I C -0.316 175.661 176.117 -0.233 0.000 1.048 293 I CA -0.513 60.643 61.300 -0.240 0.000 1.062 293 I CB 2.047 39.810 38.000 -0.395 0.000 1.238 293 I HN 0.632 nan 8.210 nan 0.000 0.426 294 E N 5.653 125.727 120.200 -0.210 0.000 2.191 294 E HA 0.180 4.530 4.350 -0.000 0.000 0.278 294 E C -0.880 175.615 176.600 -0.175 0.000 0.972 294 E CA -0.433 55.896 56.400 -0.118 0.000 0.804 294 E CB 0.910 30.575 29.700 -0.058 0.000 1.110 294 E HN 0.507 nan 8.360 nan 0.000 0.394 295 D N 4.025 124.400 120.400 -0.042 0.000 2.697 295 D HA -0.140 4.500 4.640 -0.000 0.000 0.235 295 D C -1.993 173.989 176.300 -0.530 0.000 1.167 295 D CA 0.249 54.202 54.000 -0.079 0.000 0.656 295 D CB -0.631 40.200 40.800 0.051 0.000 1.025 295 D HN 0.473 nan 8.370 nan 0.000 0.419 296 P HA -0.063 nan 4.420 nan 0.000 0.220 296 P C 0.216 176.599 177.300 -1.529 0.000 1.148 296 P CA 1.154 63.444 63.100 -1.349 0.000 0.803 296 P CB 0.254 30.924 31.700 -1.716 0.000 0.782 297 F N -2.144 117.332 119.950 -0.789 0.000 2.691 297 F HA 0.358 4.885 4.527 -0.000 0.000 0.334 297 F C 0.455 176.236 175.800 -0.031 0.000 1.107 297 F CA -1.521 56.201 58.000 -0.464 0.000 0.991 297 F CB -0.112 38.564 39.000 -0.540 0.000 1.400 297 F HN -0.442 nan 8.300 nan 0.000 0.503 298 D N 0.591 121.170 120.400 0.298 0.000 2.414 298 D HA 0.051 4.691 4.640 -0.000 0.000 0.242 298 D C 0.930 177.316 176.300 0.144 0.000 1.129 298 D CA 0.089 54.140 54.000 0.086 0.000 0.885 298 D CB 0.873 41.459 40.800 -0.357 0.000 1.198 298 D HN 0.603 nan 8.370 nan 0.000 0.437 299 Q N 1.339 121.163 119.800 0.041 0.000 2.585 299 Q HA -0.163 4.177 4.340 -0.000 0.000 0.219 299 Q C -0.251 175.493 176.000 -0.426 0.000 0.984 299 Q CA 1.158 56.866 55.803 -0.158 0.000 0.915 299 Q CB 0.115 28.814 28.738 -0.066 0.000 0.967 299 Q HN 0.398 nan 8.270 nan 0.000 0.530 300 D N -0.049 120.166 120.400 -0.308 0.000 2.525 300 D HA 0.028 4.667 4.640 -0.000 0.000 0.231 300 D C -0.502 175.646 176.300 -0.253 0.000 1.216 300 D CA -0.005 53.789 54.000 -0.344 0.000 0.813 300 D CB 0.374 41.159 40.800 -0.024 0.000 1.108 300 D HN 0.142 nan 8.370 nan 0.000 0.524 301 D N -0.248 120.048 120.400 -0.173 0.000 3.085 301 D HA 0.038 4.678 4.640 -0.000 0.000 0.243 301 D C 1.085 177.486 176.300 0.168 0.000 1.232 301 D CA -0.340 53.650 54.000 -0.017 0.000 0.913 301 D CB -0.375 40.413 40.800 -0.021 0.000 1.108 301 D HN 0.114 nan 8.370 nan 0.000 0.468 302 W N 0.425 121.812 121.300 0.145 0.000 2.290 302 W HA -0.251 4.409 4.660 -0.000 0.000 0.318 302 W C 2.127 178.718 176.519 0.119 0.000 1.248 302 W CA 0.817 58.224 57.345 0.103 0.000 1.263 302 W CB -0.068 29.401 29.460 0.015 0.000 1.147 302 W HN 0.203 nan 8.180 nan 0.000 0.494 303 E N -0.787 119.584 120.200 0.284 0.000 2.110 303 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 303 E C 2.046 178.650 176.600 0.007 0.000 0.988 303 E CA 2.163 58.642 56.400 0.131 0.000 0.804 303 E CB -0.727 29.018 29.700 0.075 0.000 0.745 303 E HN 0.157 nan 8.360 nan 0.000 0.458 304 T N -1.047 113.397 114.554 -0.183 0.000 3.023 304 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 304 T C 1.214 175.627 174.700 -0.478 0.000 1.093 304 T CA 0.530 62.269 62.100 -0.601 0.000 1.129 304 T CB -0.290 67.788 68.868 -1.317 0.000 0.899 304 T HN 0.254 nan 8.240 nan 0.000 0.491 305 W N 2.072 123.249 121.300 -0.204 0.000 2.380 305 W HA -0.091 4.569 4.660 -0.000 0.000 0.317 305 W C 2.922 179.486 176.519 0.075 0.000 1.196 305 W CA 1.169 58.568 57.345 0.089 0.000 1.307 305 W CB -0.660 28.862 29.460 0.103 0.000 1.157 305 W HN 0.106 nan 8.180 nan 0.000 0.483 306 S N 0.363 116.263 115.700 0.335 0.000 2.365 306 S HA -0.250 4.220 4.470 -0.000 0.000 0.225 306 S C 1.647 176.324 174.600 0.128 0.000 1.039 306 S CA 1.798 60.124 58.200 0.210 0.000 1.033 306 S CB -0.553 62.748 63.200 0.169 0.000 0.887 306 S HN 0.270 nan 8.310 nan 0.000 0.447 307 K N 0.702 121.150 120.400 0.080 0.000 2.032 307 K HA -0.084 4.235 4.320 -0.000 0.000 0.209 307 K C 2.298 178.935 176.600 0.063 0.000 1.048 307 K CA 1.434 57.747 56.287 0.044 0.000 0.927 307 K CB -0.291 32.205 32.500 -0.007 0.000 0.712 307 K HN 0.350 nan 8.250 nan 0.000 0.441 308 M N 0.654 120.309 119.600 0.091 0.000 2.175 308 M HA -0.146 4.334 4.480 -0.000 0.000 0.264 308 M C 1.780 178.126 176.300 0.076 0.000 1.063 308 M CA 1.544 56.910 55.300 0.111 0.000 1.119 308 M CB -0.020 32.693 32.600 0.188 0.000 1.377 308 M HN 0.068 nan 8.290 nan 0.000 0.415 309 T N -0.181 114.431 114.554 0.097 0.000 2.777 309 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 309 T C 1.852 176.581 174.700 0.049 0.000 1.040 309 T CA 1.752 63.892 62.100 0.067 0.000 1.141 309 T CB -0.197 68.727 68.868 0.093 0.000 0.868 309 T HN 0.392 nan 8.240 nan 0.000 0.444 310 S N 0.617 116.352 115.700 0.059 0.000 2.383 310 S HA 0.006 4.476 4.470 -0.000 0.000 0.227 310 S C 2.156 176.778 174.600 0.036 0.000 1.026 310 S CA 1.092 59.319 58.200 0.046 0.000 0.981 310 S CB -0.436 62.792 63.200 0.048 0.000 0.818 310 S HN 0.631 nan 8.310 nan 0.000 0.472 311 G N 1.049 109.872 108.800 0.040 0.000 3.141 311 G HA2 0.234 4.194 3.960 -0.000 0.000 0.218 311 G HA3 0.234 4.194 3.960 -0.000 0.000 0.218 311 G C 0.399 175.318 174.900 0.032 0.000 1.170 311 G CA 0.505 45.626 45.100 0.035 0.000 0.769 311 G HN 0.561 nan 8.290 nan 0.000 0.546 312 T N -3.883 110.688 114.554 0.028 0.000 2.864 312 T HA 0.528 4.878 4.350 -0.000 0.000 0.289 312 T C 0.415 175.123 174.700 0.013 0.000 1.082 312 T CA 0.118 62.232 62.100 0.023 0.000 1.009 312 T CB 1.813 70.693 68.868 0.019 0.000 1.234 312 T HN 0.074 nan 8.240 nan 0.000 0.526 313 T N -1.189 113.372 114.554 0.012 0.000 3.296 313 T HA 0.465 4.815 4.350 -0.000 0.000 0.285 313 T C 0.484 175.182 174.700 -0.003 0.000 1.014 313 T CA -0.634 61.468 62.100 0.002 0.000 0.920 313 T CB -1.186 67.685 68.868 0.006 0.000 1.143 313 T HN 0.817 nan 8.240 nan 0.000 0.522 314 I N -2.362 118.207 120.570 -0.003 0.000 3.100 314 I HA 0.641 4.811 4.170 -0.000 0.000 0.312 314 I C -0.192 175.911 176.117 -0.023 0.000 1.063 314 I CA -1.609 59.692 61.300 0.001 0.000 1.031 314 I CB 1.624 39.635 38.000 0.018 0.000 1.243 314 I HN -0.057 nan 8.210 nan 0.000 0.483 315 Q N 2.126 121.921 119.800 -0.008 0.000 2.314 315 Q HA 0.359 4.699 4.340 -0.000 0.000 0.258 315 Q C -1.312 174.657 176.000 -0.051 0.000 0.954 315 Q CA -0.419 55.368 55.803 -0.028 0.000 0.890 315 Q CB 0.987 29.747 28.738 0.036 0.000 1.210 315 Q HN 0.538 nan 8.270 nan 0.000 0.410 316 I N 5.446 125.971 120.570 -0.074 0.000 2.390 316 I HA 0.229 4.399 4.170 -0.000 0.000 0.283 316 I C -0.606 175.499 176.117 -0.020 0.000 1.016 316 I CA -0.593 60.671 61.300 -0.060 0.000 1.151 316 I CB 1.169 39.159 38.000 -0.018 0.000 1.293 316 I HN 0.400 nan 8.210 nan 0.000 0.458 317 V N 5.080 125.000 119.914 0.009 0.000 2.432 317 V HA 0.550 4.670 4.120 -0.000 0.000 0.275 317 V C 0.937 177.129 176.094 0.163 0.000 1.043 317 V CA -0.566 61.757 62.300 0.038 0.000 0.925 317 V CB 1.411 33.249 31.823 0.025 0.000 0.985 317 V HN 0.869 nan 8.190 nan 0.000 0.466 318 G N 2.169 111.008 108.800 0.064 0.000 2.329 318 G HA2 0.420 4.380 3.960 -0.000 0.000 0.309 318 G HA3 0.420 4.380 3.960 -0.000 0.000 0.309 318 G C -0.072 174.861 174.900 0.055 0.000 1.110 318 G CA -0.124 44.986 45.100 0.016 0.000 0.923 318 G HN 0.769 nan 8.290 nan 0.000 0.430 319 D N 1.289 121.740 120.400 0.085 0.000 2.999 319 D HA -0.022 4.618 4.640 -0.000 0.000 0.273 319 D C 1.539 177.870 176.300 0.052 0.000 1.485 319 D CA 0.231 54.276 54.000 0.074 0.000 1.101 319 D CB 0.453 41.303 40.800 0.082 0.000 1.109 319 D HN 0.202 nan 8.370 nan 0.000 0.368 320 D N 0.293 120.728 120.400 0.059 0.000 2.264 320 D HA -0.090 4.550 4.640 -0.000 0.000 0.208 320 D C 2.073 178.365 176.300 -0.014 0.000 0.966 320 D CA 0.246 54.275 54.000 0.048 0.000 0.864 320 D CB 0.087 40.924 40.800 0.063 0.000 0.933 320 D HN 0.180 nan 8.370 nan 0.000 0.499 321 L N 0.967 122.119 121.223 -0.118 0.000 1.988 321 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 321 L C 2.384 179.120 176.870 -0.224 0.000 1.071 321 L CA 2.061 56.678 54.840 -0.370 0.000 0.744 321 L CB -0.827 40.727 42.059 -0.843 0.000 0.893 321 L HN 0.056 nan 8.230 nan 0.000 0.433 322 T N -4.612 109.878 114.554 -0.107 0.000 2.976 322 T HA 0.054 4.404 4.350 -0.000 0.000 0.257 322 T C 1.074 175.779 174.700 0.008 0.000 1.051 322 T CA 0.497 62.598 62.100 0.002 0.000 1.141 322 T CB -0.466 68.466 68.868 0.107 0.000 0.881 322 T HN 0.102 nan 8.240 nan 0.000 0.461 323 V N 2.087 122.017 119.914 0.027 0.000 4.935 323 V HA -0.277 3.843 4.120 -0.000 0.000 0.273 323 V C 1.050 177.175 176.094 0.052 0.000 0.517 323 V CA 0.921 63.252 62.300 0.051 0.000 0.745 323 V CB -3.292 28.577 31.823 0.076 0.000 0.647 323 V HN 0.837 nan 8.190 nan 0.000 1.220 324 T N -1.269 113.321 114.554 0.061 0.000 4.881 324 T HA -0.295 4.055 4.350 -0.000 0.000 0.318 324 T C 0.372 175.095 174.700 0.038 0.000 1.054 324 T CA 1.589 63.726 62.100 0.061 0.000 2.138 324 T CB -1.037 67.868 68.868 0.061 0.000 2.039 324 T HN 0.947 nan 8.240 nan 0.000 0.926 325 N N 1.791 120.506 118.700 0.024 0.000 2.414 325 N HA 0.231 4.971 4.740 -0.000 0.000 0.256 325 N C -0.911 174.588 175.510 -0.018 0.000 1.029 325 N CA -2.435 50.616 53.050 0.002 0.000 0.948 325 N CB 1.706 40.188 38.487 -0.009 0.000 1.102 325 N HN 0.035 nan 8.380 nan 0.000 0.496 326 P HA -0.158 nan 4.420 nan 0.000 0.219 326 P C 0.527 177.786 177.300 -0.069 0.000 1.146 326 P CA 1.342 64.406 63.100 -0.059 0.000 0.808 326 P CB 0.646 32.315 31.700 -0.052 0.000 0.779 327 K N -0.496 119.873 120.400 -0.052 0.000 2.062 327 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 327 K C 2.536 179.101 176.600 -0.058 0.000 1.051 327 K CA 0.990 57.243 56.287 -0.056 0.000 0.941 327 K CB -0.142 32.333 32.500 -0.042 0.000 0.719 327 K HN -0.063 nan 8.250 nan 0.000 0.440 328 R N 0.694 121.165 120.500 -0.049 0.000 2.090 328 R HA 0.005 4.344 4.340 -0.000 0.000 0.228 328 R C 2.252 178.580 176.300 0.047 0.000 1.110 328 R CA 1.112 57.208 56.100 -0.007 0.000 0.973 328 R CB -0.573 29.695 30.300 -0.053 0.000 0.869 328 R HN 0.272 nan 8.270 nan 0.000 0.440 329 I N 0.365 120.932 120.570 -0.004 0.000 2.179 329 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 329 I C 2.179 178.213 176.117 -0.139 0.000 1.088 329 I CA 1.528 62.793 61.300 -0.059 0.000 1.357 329 I CB -0.658 37.234 38.000 -0.180 0.000 1.051 329 I HN 0.117 nan 8.210 nan 0.000 0.409 330 T N 0.173 114.641 114.554 -0.144 0.000 2.665 330 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 330 T C 1.914 176.537 174.700 -0.128 0.000 1.035 330 T CA 2.248 64.256 62.100 -0.153 0.000 1.151 330 T CB -0.328 68.463 68.868 -0.128 0.000 0.862 330 T HN 0.388 nan 8.240 nan 0.000 0.438 331 T N 1.642 116.120 114.554 -0.127 0.000 2.777 331 T HA 0.006 4.356 4.350 -0.000 0.000 0.266 331 T C 2.310 176.865 174.700 -0.242 0.000 1.040 331 T CA 1.152 63.105 62.100 -0.244 0.000 1.141 331 T CB -0.488 68.176 68.868 -0.339 0.000 0.868 331 T HN 0.425 nan 8.240 nan 0.000 0.444 332 A N 0.723 123.555 122.820 0.020 0.000 2.019 332 A HA -0.005 4.315 4.320 -0.000 0.000 0.219 332 A C 2.494 180.285 177.584 0.346 0.000 1.164 332 A CA 1.060 53.280 52.037 0.304 0.000 0.644 332 A CB -0.726 18.609 19.000 0.558 0.000 0.805 332 A HN 0.379 nan 8.150 nan 0.000 0.449 333 V N -0.112 119.914 119.914 0.187 0.000 2.346 333 V HA -0.206 3.914 4.120 -0.000 0.000 0.244 333 V C 2.331 178.468 176.094 0.071 0.000 1.037 333 V CA 1.977 64.363 62.300 0.143 0.000 1.029 333 V CB -0.792 30.930 31.823 -0.169 0.000 0.663 333 V HN 0.611 nan 8.190 nan 0.000 0.454 334 E N 0.301 120.483 120.200 -0.029 0.000 2.085 334 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 334 E C 2.010 178.585 176.600 -0.042 0.000 0.994 334 E CA 1.207 57.573 56.400 -0.057 0.000 0.801 334 E CB -0.146 29.485 29.700 -0.116 0.000 0.743 334 E HN 0.534 nan 8.360 nan 0.000 0.453 335 K N 0.439 120.803 120.400 -0.061 0.000 2.487 335 K HA 0.035 4.355 4.320 -0.000 0.000 0.192 335 K C -0.055 176.595 176.600 0.083 0.000 1.027 335 K CA 0.069 56.335 56.287 -0.035 0.000 1.054 335 K CB 0.234 32.644 32.500 -0.150 0.000 0.824 335 K HN -0.020 nan 8.250 nan 0.000 0.510 336 K N -0.679 119.800 120.400 0.132 0.000 3.077 336 K HA -0.256 4.064 4.320 -0.000 0.000 0.264 336 K C 0.690 177.399 176.600 0.181 0.000 1.008 336 K CA 0.242 56.630 56.287 0.168 0.000 0.740 336 K CB -1.488 31.080 32.500 0.114 0.000 1.273 336 K HN 0.334 nan 8.250 nan 0.000 0.477 337 A N -0.355 122.606 122.820 0.234 0.000 2.014 337 A HA -0.008 4.312 4.320 -0.000 0.000 0.218 337 A C 1.144 178.857 177.584 0.216 0.000 1.163 337 A CA 1.334 53.541 52.037 0.283 0.000 0.652 337 A CB -0.274 18.949 19.000 0.372 0.000 0.808 337 A HN 0.818 nan 8.150 nan 0.000 0.449 338 C N -3.791 115.484 119.300 -0.041 0.000 3.284 338 C HA 0.703 5.163 4.460 -0.000 0.000 0.348 338 C C -0.023 174.520 174.990 -0.745 0.000 1.448 338 C CA -0.240 58.630 59.018 -0.246 0.000 1.223 338 C CB 1.394 28.968 27.740 -0.276 0.000 1.588 338 C HN 0.411 nan 8.230 nan 0.000 0.451 339 K N -0.557 119.388 120.400 -0.758 0.000 2.564 339 K HA 0.491 4.811 4.320 -0.000 0.000 0.201 339 K C -0.563 175.648 176.600 -0.647 0.000 1.086 339 K CA 0.149 55.934 56.287 -0.838 0.000 1.062 339 K CB 0.565 32.880 32.500 -0.308 0.000 0.849 339 K HN 0.847 nan 8.250 nan 0.000 0.529 340 C N 1.310 120.195 119.300 -0.693 0.000 3.006 340 C HA 0.523 4.983 4.460 -0.000 0.000 0.359 340 C C -1.807 173.167 174.990 -0.026 0.000 1.103 340 C CA -0.908 58.008 59.018 -0.169 0.000 1.286 340 C CB 1.165 28.870 27.740 -0.058 0.000 1.694 340 C HN 0.588 nan 8.230 nan 0.000 0.511 341 L N 5.449 126.833 121.223 0.269 0.000 2.295 341 L HA 0.745 5.085 4.340 -0.000 0.000 0.285 341 L C -0.647 176.335 176.870 0.186 0.000 1.035 341 L CA -0.193 54.832 54.840 0.307 0.000 0.806 341 L CB 1.341 43.646 42.059 0.409 0.000 1.214 341 L HN 0.727 nan 8.230 nan 0.000 0.426 342 L N 5.600 126.908 121.223 0.142 0.000 2.278 342 L HA 0.398 4.738 4.340 -0.000 0.000 0.287 342 L C -0.813 176.127 176.870 0.117 0.000 1.072 342 L CA -0.140 54.767 54.840 0.112 0.000 0.819 342 L CB 1.019 43.134 42.059 0.094 0.000 1.176 342 L HN 0.691 nan 8.230 nan 0.000 0.435 343 L N 6.159 127.449 121.223 0.110 0.000 2.268 343 L HA 0.362 4.701 4.340 -0.000 0.000 0.289 343 L C -0.518 176.404 176.870 0.087 0.000 1.064 343 L CA 0.223 55.125 54.840 0.103 0.000 0.824 343 L CB 0.025 42.145 42.059 0.102 0.000 1.202 343 L HN 0.539 nan 8.230 nan 0.000 0.433 344 K N 4.425 124.874 120.400 0.082 0.000 2.414 344 K HA 0.206 4.525 4.320 -0.000 0.000 0.251 344 K C 1.198 177.831 176.600 0.056 0.000 1.037 344 K CA -0.200 56.130 56.287 0.071 0.000 0.980 344 K CB 1.450 33.990 32.500 0.066 0.000 1.280 344 K HN 0.601 nan 8.250 nan 0.000 0.451 345 V N 0.680 120.629 119.914 0.058 0.000 2.317 345 V HA -0.360 3.760 4.120 -0.000 0.000 0.251 345 V C 1.730 177.829 176.094 0.009 0.000 1.065 345 V CA 2.210 64.533 62.300 0.039 0.000 1.049 345 V CB -0.524 31.325 31.823 0.043 0.000 0.651 345 V HN 0.861 nan 8.190 nan 0.000 0.450 346 N N 0.336 119.036 118.700 -0.001 0.000 2.550 346 N HA -0.190 4.550 4.740 -0.000 0.000 0.186 346 N C 1.818 177.327 175.510 -0.003 0.000 1.110 346 N CA 1.621 54.661 53.050 -0.016 0.000 0.912 346 N CB -0.158 38.311 38.487 -0.030 0.000 0.968 346 N HN 0.767 nan 8.380 nan 0.000 0.448 347 Q N -0.235 119.574 119.800 0.015 0.000 2.123 347 Q HA 0.074 4.414 4.340 -0.000 0.000 0.199 347 Q C 1.662 177.676 176.000 0.024 0.000 0.966 347 Q CA 0.878 56.696 55.803 0.025 0.000 0.845 347 Q CB 0.054 28.817 28.738 0.041 0.000 0.907 347 Q HN 0.349 nan 8.270 nan 0.000 0.439 348 I N -1.575 119.008 120.570 0.021 0.000 2.867 348 I HA 0.203 4.373 4.170 -0.000 0.000 0.265 348 I C 1.209 177.329 176.117 0.005 0.000 1.162 348 I CA 1.523 62.834 61.300 0.018 0.000 1.471 348 I CB 0.590 38.605 38.000 0.024 0.000 1.123 348 I HN 0.324 nan 8.210 nan 0.000 0.440 349 G N 0.208 109.006 108.800 -0.004 0.000 2.195 349 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.224 349 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.224 349 G C 0.401 175.287 174.900 -0.023 0.000 0.990 349 G CA 0.344 45.434 45.100 -0.017 0.000 0.639 349 G HN 0.941 nan 8.290 nan 0.000 0.514 350 S N -1.828 113.863 115.700 -0.014 0.000 2.596 350 S HA 0.677 5.147 4.470 -0.000 0.000 0.270 350 S C 0.724 175.322 174.600 -0.003 0.000 1.155 350 S CA 0.148 58.338 58.200 -0.016 0.000 0.827 350 S CB 1.775 64.975 63.200 -0.001 0.000 1.130 350 S HN 0.826 nan 8.310 nan 0.000 0.467 351 V N 1.413 121.326 119.914 -0.000 0.000 2.358 351 V HA -0.106 4.014 4.120 -0.000 0.000 0.246 351 V C 2.684 178.808 176.094 0.051 0.000 1.047 351 V CA 2.545 64.871 62.300 0.043 0.000 1.035 351 V CB -1.293 30.572 31.823 0.070 0.000 0.658 351 V HN 1.026 nan 8.190 nan 0.000 0.452 352 T N -0.203 114.371 114.554 0.034 0.000 2.674 352 T HA -0.209 4.141 4.350 -0.000 0.000 0.265 352 T C 1.828 176.545 174.700 0.028 0.000 1.039 352 T CA 1.824 63.941 62.100 0.028 0.000 1.150 352 T CB -0.228 68.653 68.868 0.021 0.000 0.864 352 T HN 0.585 nan 8.240 nan 0.000 0.427 353 E N 0.797 121.012 120.200 0.024 0.000 2.110 353 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 353 E C 2.587 179.209 176.600 0.036 0.000 0.988 353 E CA 1.127 57.539 56.400 0.021 0.000 0.804 353 E CB -0.097 29.611 29.700 0.014 0.000 0.745 353 E HN 0.301 nan 8.360 nan 0.000 0.458 354 S N 0.807 116.535 115.700 0.048 0.000 2.356 354 S HA -0.133 4.337 4.470 -0.000 0.000 0.223 354 S C 2.020 176.678 174.600 0.096 0.000 1.032 354 S CA 0.823 59.065 58.200 0.069 0.000 1.005 354 S CB -0.151 63.094 63.200 0.075 0.000 0.867 354 S HN 0.214 nan 8.310 nan 0.000 0.449 355 I N 1.582 122.206 120.570 0.090 0.000 2.226 355 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 355 I C 1.855 178.046 176.117 0.123 0.000 1.100 355 I CA 1.155 62.527 61.300 0.120 0.000 1.374 355 I CB -0.408 37.643 38.000 0.085 0.000 1.057 355 I HN 0.174 nan 8.210 nan 0.000 0.413 356 D N 1.023 121.460 120.400 0.061 0.000 2.178 356 D HA -0.103 4.537 4.640 -0.000 0.000 0.202 356 D C 2.229 178.534 176.300 0.009 0.000 0.974 356 D CA 1.302 55.315 54.000 0.021 0.000 0.841 356 D CB -0.088 40.711 40.800 -0.001 0.000 0.953 356 D HN 0.316 nan 8.370 nan 0.000 0.478 357 A N 0.437 123.279 122.820 0.036 0.000 1.902 357 A HA -0.223 4.096 4.320 -0.000 0.000 0.217 357 A C 2.084 179.694 177.584 0.043 0.000 1.181 357 A CA 1.641 53.692 52.037 0.024 0.000 0.623 357 A CB -0.857 18.174 19.000 0.051 0.000 0.818 357 A HN 0.420 nan 8.150 nan 0.000 0.443 358 H N -0.006 119.077 119.070 0.021 0.000 2.357 358 H HA -0.002 4.554 4.556 -0.000 0.000 0.301 358 H C 1.843 177.186 175.328 0.026 0.000 1.082 358 H CA 1.647 57.722 56.048 0.046 0.000 1.342 358 H CB -0.193 29.616 29.762 0.078 0.000 1.389 358 H HN 0.414 nan 8.280 nan 0.000 0.511 359 L N 0.415 121.526 121.223 -0.187 0.000 2.141 359 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 359 L C 2.840 179.564 176.870 -0.243 0.000 1.094 359 L CA 0.512 55.195 54.840 -0.263 0.000 0.763 359 L CB -0.386 41.611 42.059 -0.102 0.000 0.908 359 L HN 0.235 nan 8.230 nan 0.000 0.437 360 L N 0.433 121.536 121.223 -0.200 0.000 1.976 360 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 360 L C 2.692 179.356 176.870 -0.344 0.000 1.071 360 L CA 2.181 56.880 54.840 -0.235 0.000 0.746 360 L CB -0.896 41.034 42.059 -0.214 0.000 0.890 360 L HN 0.135 nan 8.230 nan 0.000 0.432 361 A N -0.499 122.097 122.820 -0.373 0.000 1.873 361 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 361 A C 2.488 179.903 177.584 -0.283 0.000 1.193 361 A CA 2.278 54.025 52.037 -0.483 0.000 0.629 361 A CB -0.832 18.091 19.000 -0.128 0.000 0.826 361 A HN 0.518 nan 8.150 nan 0.000 0.447 362 K N -0.225 120.034 120.400 -0.235 0.000 2.103 362 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 362 K C 2.120 178.643 176.600 -0.128 0.000 1.048 362 K CA 1.735 57.925 56.287 -0.160 0.000 0.930 362 K CB -0.191 32.122 32.500 -0.312 0.000 0.716 362 K HN 0.496 nan 8.250 nan 0.000 0.444 363 K N 0.396 120.687 120.400 -0.182 0.000 2.211 363 K HA -0.067 4.253 4.320 -0.000 0.000 0.203 363 K C 0.676 177.200 176.600 -0.128 0.000 1.050 363 K CA 0.928 57.130 56.287 -0.142 0.000 0.945 363 K CB 0.112 32.518 32.500 -0.156 0.000 0.732 363 K HN 0.146 nan 8.250 nan 0.000 0.451 364 N N -0.013 118.575 118.700 -0.188 0.000 2.279 364 N HA 0.050 4.790 4.740 -0.000 0.000 0.226 364 N C 0.406 175.922 175.510 0.010 0.000 1.126 364 N CA 0.754 53.708 53.050 -0.160 0.000 0.846 364 N CB 1.210 39.491 38.487 -0.343 0.000 1.050 364 N HN 0.412 nan 8.380 nan 0.000 0.502 365 G N 0.029 108.862 108.800 0.055 0.000 2.179 365 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 365 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 365 G C -0.104 174.971 174.900 0.292 0.000 0.977 365 G CA -0.080 45.111 45.100 0.152 0.000 0.641 365 G HN 0.232 nan 8.290 nan 0.000 0.533 366 W N 0.645 121.932 121.300 -0.020 0.000 2.086 366 W HA 0.635 5.294 4.660 -0.000 0.000 0.355 366 W C 1.043 177.562 176.519 -0.001 0.000 1.313 366 W CA -0.057 57.284 57.345 -0.006 0.000 1.358 366 W CB 0.046 29.507 29.460 0.001 0.000 1.166 366 W HN 0.439 nan 8.180 nan 0.000 0.630 367 G N -0.060 108.885 108.800 0.242 0.000 2.521 367 G HA2 0.634 4.594 3.960 -0.000 0.000 0.323 367 G HA3 0.634 4.594 3.960 -0.000 0.000 0.323 367 G C -1.395 173.641 174.900 0.227 0.000 1.211 367 G CA -0.556 44.640 45.100 0.160 0.000 0.979 367 G HN 0.232 nan 8.290 nan 0.000 0.490 368 T N 0.625 115.306 114.554 0.211 0.000 2.928 368 T HA 0.436 4.786 4.350 -0.000 0.000 0.296 368 T C -0.553 174.234 174.700 0.146 0.000 1.000 368 T CA -0.323 61.914 62.100 0.229 0.000 0.989 368 T CB 1.404 70.496 68.868 0.373 0.000 1.005 368 T HN 0.511 nan 8.240 nan 0.000 0.442 369 M N 4.573 124.245 119.600 0.120 0.000 2.114 369 M HA 0.536 5.016 4.480 -0.000 0.000 0.332 369 M C -0.982 175.352 176.300 0.055 0.000 1.014 369 M CA -0.655 54.690 55.300 0.075 0.000 0.956 369 M CB 0.681 33.321 32.600 0.067 0.000 1.551 369 M HN 0.329 nan 8.290 nan 0.000 0.427 370 V N 3.852 123.778 119.914 0.020 0.000 2.572 370 V HA 0.245 4.365 4.120 -0.000 0.000 0.291 370 V C 0.170 176.268 176.094 0.007 0.000 1.039 370 V CA 0.107 62.415 62.300 0.013 0.000 1.055 370 V CB 1.279 33.087 31.823 -0.025 0.000 0.969 370 V HN 0.902 nan 8.190 nan 0.000 0.482 371 S N 3.037 118.766 115.700 0.050 0.000 2.542 371 S HA 0.596 5.066 4.470 -0.000 0.000 0.293 371 S C -0.396 174.309 174.600 0.175 0.000 1.089 371 S CA -0.884 57.372 58.200 0.095 0.000 0.961 371 S CB 0.816 64.103 63.200 0.145 0.000 1.062 371 S HN 0.965 nan 8.310 nan 0.000 0.483 372 H N 2.465 121.528 119.070 -0.012 0.000 2.344 372 H HA 0.665 5.221 4.556 -0.000 0.000 0.333 372 H C -0.087 175.234 175.328 -0.013 0.000 1.607 372 H CA -0.642 55.392 56.048 -0.023 0.000 1.455 372 H CB 0.112 29.845 29.762 -0.049 0.000 1.716 372 H HN 0.410 nan 8.280 nan 0.000 0.646 373 R N -1.012 119.374 120.500 -0.191 0.000 2.912 373 R HA 0.214 4.554 4.340 -0.000 0.000 0.262 373 R C 1.434 177.449 176.300 -0.476 0.000 1.057 373 R CA -0.089 55.853 56.100 -0.263 0.000 0.981 373 R CB 1.552 31.781 30.300 -0.119 0.000 1.201 373 R HN 0.872 nan 8.270 nan 0.000 0.484 374 S N -0.465 115.001 115.700 -0.390 0.000 2.368 374 S HA -0.066 4.404 4.470 -0.000 0.000 0.225 374 S C 1.153 175.585 174.600 -0.279 0.000 1.030 374 S CA 0.931 58.862 58.200 -0.448 0.000 0.999 374 S CB -0.276 62.664 63.200 -0.434 0.000 0.844 374 S HN 0.695 nan 8.310 nan 0.000 0.459 375 G N 2.446 111.134 108.800 -0.187 0.000 2.663 375 G HA2 0.491 4.451 3.960 -0.000 0.000 0.320 375 G HA3 0.491 4.451 3.960 -0.000 0.000 0.320 375 G C -0.278 174.560 174.900 -0.103 0.000 0.937 375 G CA -0.438 44.591 45.100 -0.119 0.000 1.332 375 G HN 0.165 nan 8.290 nan 0.000 0.461 376 E N 0.435 120.582 120.200 -0.089 0.000 2.504 376 E HA 0.647 4.997 4.350 -0.000 0.000 0.253 376 E C 0.708 177.291 176.600 -0.027 0.000 1.151 376 E CA -0.262 56.106 56.400 -0.053 0.000 0.972 376 E CB 1.758 31.438 29.700 -0.034 0.000 1.247 376 E HN 0.544 nan 8.360 nan 0.000 0.519 377 T N -2.947 111.601 114.554 -0.011 0.000 2.716 377 T HA 0.231 4.581 4.350 -0.000 0.000 0.286 377 T C 0.694 175.401 174.700 0.012 0.000 1.052 377 T CA -0.678 61.422 62.100 0.000 0.000 1.024 377 T CB 0.952 69.816 68.868 -0.007 0.000 1.349 377 T HN 0.394 nan 8.240 nan 0.000 0.525 378 E N 0.107 120.319 120.200 0.019 0.000 2.511 378 E HA -0.001 4.349 4.350 -0.000 0.000 0.196 378 E C -0.083 176.534 176.600 0.028 0.000 1.066 378 E CA 0.072 56.486 56.400 0.023 0.000 0.871 378 E CB -0.417 29.299 29.700 0.027 0.000 0.863 378 E HN 0.670 nan 8.360 nan 0.000 0.520 379 D N 1.093 121.511 120.400 0.030 0.000 2.425 379 D HA -0.048 4.592 4.640 -0.000 0.000 0.247 379 D C 0.472 176.809 176.300 0.061 0.000 1.147 379 D CA -0.116 53.914 54.000 0.051 0.000 0.879 379 D CB 0.845 41.674 40.800 0.048 0.000 1.179 379 D HN 0.258 nan 8.370 nan 0.000 0.456 380 C N 3.359 122.702 119.300 0.073 0.000 2.668 380 C HA 0.351 4.811 4.460 -0.000 0.000 0.301 380 C C 1.993 177.026 174.990 0.071 0.000 1.351 380 C CA -0.982 58.062 59.018 0.044 0.000 1.757 380 C CB -2.084 25.664 27.740 0.012 0.000 2.179 380 C HN 0.670 nan 8.230 nan 0.000 0.586 381 F N 3.751 123.692 119.950 -0.015 0.000 2.091 381 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 381 F C 2.171 177.959 175.800 -0.020 0.000 1.103 381 F CA 2.397 60.394 58.000 -0.006 0.000 1.228 381 F CB -0.106 38.894 39.000 0.001 0.000 0.984 381 F HN 0.376 nan 8.300 nan 0.000 0.477 382 I N -1.081 119.591 120.570 0.171 0.000 2.700 382 I HA -0.089 4.081 4.170 -0.000 0.000 0.261 382 I C 2.203 178.250 176.117 -0.118 0.000 1.219 382 I CA 1.224 62.548 61.300 0.040 0.000 1.463 382 I CB -1.247 36.800 38.000 0.079 0.000 1.092 382 I HN 0.146 nan 8.210 nan 0.000 0.452 383 A N 1.813 124.549 122.820 -0.141 0.000 1.898 383 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 383 A C 1.777 179.235 177.584 -0.210 0.000 1.181 383 A CA 2.206 54.135 52.037 -0.180 0.000 0.620 383 A CB -0.797 18.107 19.000 -0.161 0.000 0.819 383 A HN 0.511 nan 8.150 nan 0.000 0.442 384 D N -0.896 119.358 120.400 -0.243 0.000 2.194 384 D HA -0.036 4.604 4.640 -0.000 0.000 0.204 384 D C 1.753 177.897 176.300 -0.260 0.000 0.964 384 D CA 0.681 54.553 54.000 -0.214 0.000 0.846 384 D CB -0.057 40.598 40.800 -0.241 0.000 0.962 384 D HN 0.321 nan 8.370 nan 0.000 0.490 385 L N 0.346 121.344 121.223 -0.376 0.000 2.017 385 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 385 L C 2.129 178.886 176.870 -0.188 0.000 1.073 385 L CA 1.301 55.976 54.840 -0.276 0.000 0.745 385 L CB -0.542 41.412 42.059 -0.174 0.000 0.894 385 L HN 0.013 nan 8.230 nan 0.000 0.432 386 V N -1.377 118.434 119.914 -0.171 0.000 2.515 386 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 386 V C 2.320 178.305 176.094 -0.181 0.000 1.058 386 V CA 1.791 63.995 62.300 -0.160 0.000 1.064 386 V CB 0.091 31.839 31.823 -0.126 0.000 0.675 386 V HN 0.327 nan 8.190 nan 0.000 0.461 387 V N 0.663 120.465 119.914 -0.187 0.000 2.323 387 V HA -0.051 4.069 4.120 -0.000 0.000 0.244 387 V C 2.709 178.708 176.094 -0.158 0.000 1.041 387 V CA 1.983 64.166 62.300 -0.194 0.000 1.025 387 V CB -1.266 30.400 31.823 -0.261 0.000 0.656 387 V HN 0.613 nan 8.190 nan 0.000 0.451 388 G N -0.420 108.316 108.800 -0.108 0.000 2.422 388 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.218 388 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.218 388 G C 1.449 176.240 174.900 -0.182 0.000 1.146 388 G CA 0.501 45.559 45.100 -0.070 0.000 0.769 388 G HN 0.472 nan 8.290 nan 0.000 0.547 389 L N -0.391 120.671 121.223 -0.269 0.000 2.599 389 L HA 0.146 4.486 4.340 -0.000 0.000 0.230 389 L C 1.425 177.882 176.870 -0.688 0.000 1.141 389 L CA -0.479 54.103 54.840 -0.431 0.000 0.877 389 L CB -0.186 41.561 42.059 -0.520 0.000 1.009 389 L HN 0.264 nan 8.230 nan 0.000 0.447 390 C N 1.224 120.190 119.300 -0.557 0.000 4.274 390 C HA -0.236 4.224 4.460 -0.000 0.000 0.297 390 C C 2.330 177.162 174.990 -0.262 0.000 1.446 390 C CA 0.956 59.691 59.018 -0.471 0.000 2.016 390 C CB -2.099 25.161 27.740 -0.800 0.000 1.273 390 C HN 0.763 nan 8.230 nan 0.000 0.782 391 T N -3.128 111.311 114.554 -0.192 0.000 2.985 391 T HA 0.254 4.604 4.350 -0.000 0.000 0.266 391 T C 1.913 176.604 174.700 -0.016 0.000 1.076 391 T CA 2.034 64.104 62.100 -0.050 0.000 1.135 391 T CB -0.167 68.677 68.868 -0.041 0.000 0.890 391 T HN 2.247 nan 8.240 nan 0.000 0.480 392 G N 1.556 110.326 108.800 -0.049 0.000 2.184 392 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.264 392 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.264 392 G C -0.067 174.847 174.900 0.023 0.000 0.975 392 G CA 0.462 45.548 45.100 -0.023 0.000 0.642 392 G HN 1.064 nan 8.290 nan 0.000 0.536 393 Q N -0.918 118.903 119.800 0.034 0.000 2.263 393 Q HA 0.775 5.115 4.340 -0.000 0.000 0.262 393 Q C -0.968 175.029 176.000 -0.005 0.000 0.984 393 Q CA -1.095 54.727 55.803 0.030 0.000 0.813 393 Q CB 2.353 31.162 28.738 0.118 0.000 1.299 393 Q HN 0.622 nan 8.270 nan 0.000 0.428 394 I N 1.584 122.133 120.570 -0.035 0.000 2.608 394 I HA 0.498 4.668 4.170 -0.000 0.000 0.295 394 I C -1.538 174.511 176.117 -0.114 0.000 1.049 394 I CA -0.817 60.444 61.300 -0.066 0.000 1.063 394 I CB 2.093 40.048 38.000 -0.073 0.000 1.248 394 I HN 0.712 nan 8.210 nan 0.000 0.424 395 K N 5.282 125.586 120.400 -0.160 0.000 2.530 395 K HA 0.288 4.608 4.320 -0.000 0.000 0.230 395 K C -0.784 175.472 176.600 -0.572 0.000 1.002 395 K CA -0.197 55.945 56.287 -0.242 0.000 1.014 395 K CB 1.173 33.592 32.500 -0.136 0.000 1.286 395 K HN 0.696 nan 8.250 nan 0.000 0.480 396 T N 2.223 116.442 114.554 -0.559 0.000 3.380 396 T HA 0.349 4.698 4.350 -0.000 0.000 0.289 396 T C -0.031 174.452 174.700 -0.361 0.000 1.012 396 T CA 0.444 62.065 62.100 -0.797 0.000 0.944 396 T CB -0.108 68.433 68.868 -0.545 0.000 1.172 396 T HN 0.942 nan 8.240 nan 0.000 0.502 397 G N 1.062 109.755 108.800 -0.179 0.000 2.661 397 G HA2 0.299 4.259 3.960 -0.000 0.000 0.685 397 G HA3 0.299 4.259 3.960 -0.000 0.000 0.685 397 G C -0.114 174.993 174.900 0.346 0.000 1.298 397 G CA -0.524 44.715 45.100 0.233 0.000 0.855 397 G HN 0.788 nan 8.290 nan 0.000 0.560 398 A N 0.628 123.566 122.820 0.196 0.000 2.313 398 A HA 0.768 5.088 4.320 -0.000 0.000 0.261 398 A C -1.187 176.325 177.584 -0.120 0.000 1.090 398 A CA -0.411 51.636 52.037 0.015 0.000 0.807 398 A CB 0.390 19.295 19.000 -0.158 0.000 1.055 398 A HN 0.870 nan 8.150 nan 0.000 0.492 399 P HA 0.225 nan 4.420 nan 0.000 0.225 399 P C -0.701 176.279 177.300 -0.534 0.000 1.768 399 P CA 0.197 63.007 63.100 -0.483 0.000 0.943 399 P CB -0.549 30.683 31.700 -0.780 0.000 1.936 400 C N 2.306 121.394 119.300 -0.353 0.000 2.985 400 C HA 0.600 5.060 4.460 -0.000 0.000 0.332 400 C C -0.894 174.048 174.990 -0.079 0.000 1.164 400 C CA -0.232 58.638 59.018 -0.247 0.000 1.347 400 C CB 0.701 28.242 27.740 -0.331 0.000 1.764 400 C HN 0.579 nan 8.230 nan 0.000 0.489 401 R N 3.684 124.169 120.500 -0.025 0.000 1.055 401 R HA -0.096 4.244 4.340 -0.000 0.000 0.428 401 R C 0.666 176.980 176.300 0.023 0.000 1.347 401 R CA 0.599 56.702 56.100 0.006 0.000 1.016 401 R CB -1.223 29.081 30.300 0.007 0.000 3.135 401 R HN 0.935 nan 8.270 nan 0.000 0.511 402 S N 1.619 117.335 115.700 0.026 0.000 2.474 402 S HA -0.134 4.336 4.470 -0.000 0.000 0.235 402 S C 1.614 176.234 174.600 0.033 0.000 0.997 402 S CA 1.251 59.472 58.200 0.034 0.000 0.949 402 S CB -0.038 63.181 63.200 0.031 0.000 0.766 402 S HN 0.699 nan 8.310 nan 0.000 0.517 403 E N 1.224 121.440 120.200 0.027 0.000 2.418 403 E HA -0.073 4.277 4.350 -0.000 0.000 0.197 403 E C 1.496 178.109 176.600 0.022 0.000 1.026 403 E CA 0.711 57.123 56.400 0.021 0.000 0.862 403 E CB -0.011 29.696 29.700 0.012 0.000 0.799 403 E HN 0.259 nan 8.360 nan 0.000 0.518 404 R N 0.007 120.532 120.500 0.041 0.000 2.087 404 R HA 0.228 4.568 4.340 -0.000 0.000 0.213 404 R C 2.250 178.581 176.300 0.052 0.000 1.137 404 R CA 0.297 56.426 56.100 0.048 0.000 1.022 404 R CB -0.448 29.934 30.300 0.136 0.000 0.920 404 R HN 0.082 nan 8.270 nan 0.000 0.451 405 L N 0.985 122.292 121.223 0.140 0.000 2.353 405 L HA 0.053 4.393 4.340 -0.000 0.000 0.220 405 L C 2.027 178.964 176.870 0.112 0.000 1.133 405 L CA 1.590 56.553 54.840 0.205 0.000 0.798 405 L CB -1.518 40.624 42.059 0.138 0.000 0.922 405 L HN 0.200 nan 8.230 nan 0.000 0.445 406 A N 0.095 122.941 122.820 0.043 0.000 1.908 406 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 406 A C 2.386 179.964 177.584 -0.011 0.000 1.181 406 A CA 1.647 53.697 52.037 0.021 0.000 0.627 406 A CB -0.242 18.766 19.000 0.013 0.000 0.818 406 A HN 0.240 nan 8.150 nan 0.000 0.445 407 K N -0.931 119.415 120.400 -0.090 0.000 2.001 407 K HA -0.043 4.276 4.320 -0.000 0.000 0.208 407 K C 1.714 178.231 176.600 -0.138 0.000 1.048 407 K CA 1.591 57.770 56.287 -0.180 0.000 0.932 407 K CB -0.693 31.605 32.500 -0.337 0.000 0.715 407 K HN 0.555 nan 8.250 nan 0.000 0.437 408 Y N 1.672 122.012 120.300 0.066 0.000 2.207 408 Y HA -0.171 4.379 4.550 -0.000 0.000 0.287 408 Y C 1.889 177.858 175.900 0.116 0.000 1.156 408 Y CA 1.035 59.228 58.100 0.155 0.000 1.182 408 Y CB -0.620 37.981 38.460 0.235 0.000 0.979 408 Y HN 0.149 nan 8.280 nan 0.000 0.521 409 N N -0.066 118.764 118.700 0.218 0.000 2.188 409 N HA -0.177 4.563 4.740 -0.000 0.000 0.184 409 N C 1.893 177.432 175.510 0.049 0.000 1.018 409 N CA 1.296 54.423 53.050 0.127 0.000 0.858 409 N CB -0.416 38.126 38.487 0.091 0.000 0.989 409 N HN 0.360 nan 8.380 nan 0.000 0.426 410 Q N 1.225 121.029 119.800 0.006 0.000 2.119 410 Q HA 0.071 4.411 4.340 -0.000 0.000 0.201 410 Q C 1.905 177.831 176.000 -0.123 0.000 0.972 410 Q CA 1.081 56.858 55.803 -0.044 0.000 0.847 410 Q CB -0.314 28.395 28.738 -0.049 0.000 0.903 410 Q HN 0.403 nan 8.270 nan 0.000 0.433 411 I N -0.262 120.186 120.570 -0.203 0.000 2.394 411 I HA -0.241 3.929 4.170 -0.000 0.000 0.251 411 I C 1.931 177.794 176.117 -0.423 0.000 1.136 411 I CA 0.707 61.738 61.300 -0.448 0.000 1.425 411 I CB -0.193 37.310 38.000 -0.828 0.000 1.079 411 I HN 0.214 nan 8.210 nan 0.000 0.425 412 L N 0.145 121.263 121.223 -0.175 0.000 2.093 412 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 412 L C 2.740 179.586 176.870 -0.039 0.000 1.085 412 L CA 1.245 56.079 54.840 -0.010 0.000 0.755 412 L CB -0.434 41.700 42.059 0.126 0.000 0.904 412 L HN 0.152 nan 8.230 nan 0.000 0.435 413 R N -0.106 120.366 120.500 -0.046 0.000 2.092 413 R HA -0.089 4.251 4.340 -0.000 0.000 0.231 413 R C 2.262 178.525 176.300 -0.062 0.000 1.119 413 R CA 1.208 57.290 56.100 -0.031 0.000 0.970 413 R CB -0.293 30.001 30.300 -0.010 0.000 0.864 413 R HN 0.327 nan 8.270 nan 0.000 0.440 414 I N 0.759 121.247 120.570 -0.136 0.000 2.252 414 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 414 I C 2.676 178.654 176.117 -0.231 0.000 1.102 414 I CA 1.258 62.415 61.300 -0.238 0.000 1.385 414 I CB -0.351 37.393 38.000 -0.427 0.000 1.064 414 I HN 0.282 nan 8.210 nan 0.000 0.414 415 E N 1.391 121.472 120.200 -0.199 0.000 2.058 415 E HA -0.332 4.018 4.350 -0.000 0.000 0.194 415 E C 2.112 178.675 176.600 -0.062 0.000 0.997 415 E CA 1.809 58.135 56.400 -0.123 0.000 0.801 415 E CB -0.144 29.517 29.700 -0.066 0.000 0.746 415 E HN 0.514 nan 8.360 nan 0.000 0.450 416 E N 0.322 120.497 120.200 -0.042 0.000 2.153 416 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 416 E C 1.983 178.579 176.600 -0.007 0.000 0.988 416 E CA 1.220 57.612 56.400 -0.013 0.000 0.811 416 E CB -0.042 29.656 29.700 -0.003 0.000 0.746 416 E HN 0.366 nan 8.360 nan 0.000 0.466 417 E N 0.080 120.272 120.200 -0.014 0.000 2.216 417 E HA -0.090 4.259 4.350 -0.000 0.000 0.192 417 E C 2.086 178.700 176.600 0.024 0.000 0.988 417 E CA 0.288 56.701 56.400 0.021 0.000 0.834 417 E CB 0.109 29.843 29.700 0.057 0.000 0.772 417 E HN 0.338 nan 8.360 nan 0.000 0.479 418 L N -0.089 121.122 121.223 -0.021 0.000 2.395 418 L HA 0.113 4.453 4.340 -0.000 0.000 0.218 418 L C 1.424 178.298 176.870 0.008 0.000 1.130 418 L CA 0.410 55.244 54.840 -0.010 0.000 0.826 418 L CB -0.508 41.515 42.059 -0.061 0.000 0.941 418 L HN 0.339 nan 8.230 nan 0.000 0.451 419 G N 0.287 109.090 108.800 0.004 0.000 2.525 419 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.248 419 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.248 419 G C 0.769 175.676 174.900 0.013 0.000 1.238 419 G CA 0.209 45.316 45.100 0.012 0.000 0.926 419 G HN 0.277 nan 8.290 nan 0.000 0.574 420 S N -0.392 115.317 115.700 0.016 0.000 2.406 420 S HA 0.216 4.686 4.470 -0.000 0.000 0.228 420 S C 2.174 176.788 174.600 0.024 0.000 1.020 420 S CA 1.718 59.929 58.200 0.019 0.000 0.965 420 S CB -0.148 63.063 63.200 0.018 0.000 0.798 420 S HN 2.068 nan 8.310 nan 0.000 0.488 421 G N 1.125 109.939 108.800 0.024 0.000 3.332 421 G HA2 0.523 4.483 3.960 -0.000 0.000 0.242 421 G HA3 0.523 4.483 3.960 -0.000 0.000 0.242 421 G C 0.149 175.065 174.900 0.027 0.000 1.276 421 G CA 0.002 45.118 45.100 0.027 0.000 0.988 421 G HN 0.716 nan 8.290 nan 0.000 0.517 422 A N 0.605 123.441 122.820 0.026 0.000 2.320 422 A HA 0.693 5.013 4.320 -0.000 0.000 0.287 422 A C -0.073 177.545 177.584 0.056 0.000 1.181 422 A CA -0.511 51.540 52.037 0.022 0.000 0.831 422 A CB 0.770 19.774 19.000 0.007 0.000 1.102 422 A HN 0.240 nan 8.150 nan 0.000 0.513 423 K N 1.228 121.663 120.400 0.059 0.000 2.130 423 K HA 0.533 4.853 4.320 -0.000 0.000 0.268 423 K C -0.950 175.750 176.600 0.166 0.000 0.983 423 K CA -0.120 56.223 56.287 0.093 0.000 0.893 423 K CB 1.150 33.679 32.500 0.049 0.000 1.066 423 K HN 0.537 nan 8.250 nan 0.000 0.450 424 F N 1.995 121.962 119.950 0.028 0.000 2.444 424 F HA 0.453 4.980 4.527 -0.000 0.000 0.342 424 F C 1.028 176.859 175.800 0.051 0.000 1.121 424 F CA -1.084 56.947 58.000 0.051 0.000 0.997 424 F CB 1.097 40.134 39.000 0.061 0.000 1.130 424 F HN 0.674 nan 8.300 nan 0.000 0.454 425 A N 5.078 127.593 122.820 -0.508 0.000 1.903 425 A HA 0.143 4.463 4.320 -0.000 0.000 0.219 425 A C 2.061 179.345 177.584 -0.500 0.000 1.191 425 A CA 1.960 53.748 52.037 -0.415 0.000 0.638 425 A CB -1.611 17.230 19.000 -0.264 0.000 0.823 425 A HN 1.868 nan 8.150 nan 0.000 0.451 426 G N -0.805 107.348 108.800 -1.079 0.000 2.651 426 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.315 426 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.315 426 G C 0.899 175.760 174.900 -0.065 0.000 1.258 426 G CA 0.710 45.503 45.100 -0.512 0.000 1.002 426 G HN 0.433 nan 8.290 nan 0.000 0.551 427 K N 1.488 121.908 120.400 0.032 0.000 2.362 427 K HA -0.017 4.303 4.320 -0.000 0.000 0.200 427 K C 1.800 178.437 176.600 0.060 0.000 1.046 427 K CA 1.436 57.795 56.287 0.120 0.000 0.952 427 K CB -0.469 32.073 32.500 0.071 0.000 0.753 427 K HN 0.538 nan 8.250 nan 0.000 0.466 428 N N 0.620 119.312 118.700 -0.013 0.000 2.276 428 N HA 0.024 4.764 4.740 -0.000 0.000 0.212 428 N C 1.034 176.468 175.510 -0.126 0.000 1.127 428 N CA -0.188 52.804 53.050 -0.097 0.000 0.834 428 N CB -0.330 38.115 38.487 -0.070 0.000 1.014 428 N HN 0.201 nan 8.380 nan 0.000 0.491 429 F N 0.672 120.543 119.950 -0.132 0.000 2.154 429 F HA -0.134 4.393 4.527 -0.000 0.000 0.301 429 F C 1.878 177.636 175.800 -0.069 0.000 1.087 429 F CA 1.011 58.934 58.000 -0.129 0.000 1.274 429 F CB -0.300 38.617 39.000 -0.139 0.000 1.009 429 F HN -0.083 nan 8.300 nan 0.000 0.485 430 R N 1.163 121.085 120.500 -0.964 0.000 2.105 430 R HA 0.098 4.438 4.340 -0.000 0.000 0.239 430 R C 0.332 176.510 176.300 -0.203 0.000 1.135 430 R CA 1.173 56.911 56.100 -0.603 0.000 0.967 430 R CB -0.467 29.411 30.300 -0.703 0.000 0.861 430 R HN 0.446 nan 8.270 nan 0.000 0.442 431 A N 0.218 122.943 122.820 -0.159 0.000 2.771 431 A HA 0.230 4.550 4.320 -0.000 0.000 0.301 431 A C -2.242 175.315 177.584 -0.045 0.000 1.194 431 A CA -0.954 51.053 52.037 -0.050 0.000 0.837 431 A CB 0.926 19.908 19.000 -0.030 0.000 1.438 431 A HN 0.013 nan 8.150 nan 0.000 0.436 432 P HA 0.175 nan 4.420 nan 0.000 0.252 432 P C 0.348 177.647 177.300 -0.003 0.000 1.218 432 P CA 0.495 63.576 63.100 -0.031 0.000 0.807 432 P CB 0.704 32.374 31.700 -0.049 0.000 1.072 433 S N 0.000 115.715 115.700 0.025 0.000 2.498 433 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 433 S CA 0.000 58.244 58.200 0.074 0.000 1.107 433 S CB 0.000 63.213 63.200 0.022 0.000 0.593 433 S HN 0.000 nan 8.310 nan 0.000 0.517