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 1g9k_1_A DATA FIRST_RESID 3 DATA SEQUENCE GTSSAFTQID NFSHFYDRGD HLVNGKPSFT VDQVADQLTR SGASWHDLNN DATA SEQUENCE DGVINLTYTF LTAPPVGYAS RGLGTFSQFS ALQKEQAKLS LESWADVAKV DATA SEQUENCE TFTEGPAARX DDGHMTFANF SASNGGAAFA YLPNSSRKGE SWYLINKDYQ DATA SEQUENCE VNKTPGEGNY GRQTLTHEIG HTLGLSHPGD YXXXXXNPTY RDAVYAEDTR DATA SEQUENCE AYSVMSYWSE KNTGQVFTKT GEGAYASAPL LDDIAAVQKL YGANLETRAD DATA SEQUENCE DTVYGFNSTA DRDFYSATSS TDKLIFSVWD GGGNDTLDFS GFSQNQKINL DATA SEQUENCE TAGSFSDVGG MTGNVSIAQG VTIENAIGGS GNDLLIGNDA ANVLKGGAGN DATA SEQUENCE DIIYGGGGAD VLWGGTGSDT FVFGAVSDST PKAADIIKDF QSGFDKIDLT DATA SEQUENCE AITKLGGLNF VDAFTGHAGD AIVSYHQASN AGSLQVDFSG QGVADFLVTT DATA SEQUENCE VGQVATYDIV A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.920 174.900 0.033 0.000 0.946 3 G CA 0.000 45.122 45.100 0.037 0.000 0.502 4 T N -1.449 113.148 114.554 0.071 0.000 2.807 4 T HA 0.716 5.067 4.350 0.000 0.000 0.277 4 T C 0.717 175.495 174.700 0.131 0.000 1.006 4 T CA 0.658 62.806 62.100 0.080 0.000 1.006 4 T CB 1.173 70.110 68.868 0.115 0.000 1.274 4 T HN 1.630 nan 8.240 nan 0.000 0.569 5 S N 0.033 115.830 115.700 0.161 0.000 2.624 5 S HA 0.305 4.775 4.470 0.000 0.000 0.263 5 S C 1.488 176.192 174.600 0.173 0.000 1.287 5 S CA -0.058 58.236 58.200 0.156 0.000 0.990 5 S CB 0.833 64.130 63.200 0.163 0.000 0.950 5 S HN 0.870 nan 8.310 nan 0.000 0.561 6 S N 0.458 116.231 115.700 0.122 0.000 2.406 6 S HA -0.010 4.460 4.470 0.000 0.000 0.228 6 S C 1.997 176.651 174.600 0.089 0.000 1.020 6 S CA 0.922 59.177 58.200 0.092 0.000 0.965 6 S CB -1.169 62.068 63.200 0.062 0.000 0.798 6 S HN 0.906 nan 8.310 nan 0.000 0.488 7 A N 0.797 123.685 122.820 0.115 0.000 1.877 7 A HA -0.018 4.302 4.320 0.000 0.000 0.216 7 A C 1.939 179.599 177.584 0.126 0.000 1.186 7 A CA 1.631 53.732 52.037 0.106 0.000 0.620 7 A CB -1.093 17.984 19.000 0.129 0.000 0.822 7 A HN 0.675 nan 8.150 nan 0.000 0.443 8 F N 1.354 121.348 119.950 0.073 0.000 2.102 8 F HA -0.127 4.400 4.527 0.000 0.000 0.298 8 F C 2.432 178.254 175.800 0.037 0.000 1.105 8 F CA 2.245 60.289 58.000 0.072 0.000 1.239 8 F CB -0.820 38.238 39.000 0.096 0.000 0.991 8 F HN 0.197 nan 8.300 nan 0.000 0.474 9 T N 0.521 115.056 114.554 -0.032 0.000 2.737 9 T HA -0.272 4.078 4.350 0.000 0.000 0.269 9 T C 1.842 176.442 174.700 -0.166 0.000 1.040 9 T CA 1.961 63.995 62.100 -0.110 0.000 1.142 9 T CB -0.346 68.549 68.868 0.044 0.000 0.861 9 T HN 0.455 nan 8.240 nan 0.000 0.456 10 Q N -0.188 119.547 119.800 -0.109 0.000 2.119 10 Q HA -0.029 4.311 4.340 0.000 0.000 0.201 10 Q C 2.335 178.263 176.000 -0.121 0.000 0.972 10 Q CA 0.914 56.664 55.803 -0.088 0.000 0.847 10 Q CB -0.162 28.538 28.738 -0.062 0.000 0.903 10 Q HN 0.421 nan 8.270 nan 0.000 0.433 11 I N 1.054 121.495 120.570 -0.216 0.000 2.163 11 I HA -0.243 3.928 4.170 0.000 0.000 0.240 11 I C 1.988 177.889 176.117 -0.360 0.000 1.081 11 I CA 1.586 62.728 61.300 -0.263 0.000 1.353 11 I CB -1.049 36.729 38.000 -0.370 0.000 1.054 11 I HN 0.234 nan 8.210 nan 0.000 0.407 12 D N 0.827 120.866 120.400 -0.601 0.000 2.117 12 D HA -0.238 4.402 4.640 0.000 0.000 0.197 12 D C 1.945 178.127 176.300 -0.197 0.000 0.987 12 D CA 1.529 55.234 54.000 -0.491 0.000 0.829 12 D CB -0.078 40.371 40.800 -0.584 0.000 0.961 12 D HN 0.207 nan 8.370 nan 0.000 0.460 13 N N -1.187 117.448 118.700 -0.107 0.000 2.069 13 N HA -0.196 4.544 4.740 0.000 0.000 0.191 13 N C 1.564 177.135 175.510 0.102 0.000 1.031 13 N CA 1.130 54.202 53.050 0.036 0.000 0.852 13 N CB -0.427 38.084 38.487 0.040 0.000 1.018 13 N HN 0.203 nan 8.380 nan 0.000 0.423 14 F N 0.746 120.642 119.950 -0.089 0.000 2.234 14 F HA 0.056 4.583 4.527 0.000 0.000 0.299 14 F C 2.265 178.064 175.800 -0.002 0.000 1.087 14 F CA 0.931 58.894 58.000 -0.061 0.000 1.340 14 F CB -0.522 38.413 39.000 -0.108 0.000 1.031 14 F HN -0.027 nan 8.300 nan 0.000 0.500 15 S N -1.010 114.546 115.700 -0.240 0.000 2.419 15 S HA -0.211 4.259 4.470 0.000 0.000 0.233 15 S C 1.381 175.759 174.600 -0.370 0.000 1.016 15 S CA 1.654 59.623 58.200 -0.385 0.000 0.974 15 S CB -0.645 62.268 63.200 -0.478 0.000 0.786 15 S HN 0.632 nan 8.310 nan 0.000 0.492 16 H N -1.512 117.511 119.070 -0.078 0.000 2.705 16 H HA 0.308 4.864 4.556 0.000 0.000 0.269 16 H C 1.331 176.624 175.328 -0.058 0.000 0.998 16 H CA -0.304 55.715 56.048 -0.049 0.000 1.193 16 H CB 0.078 29.808 29.762 -0.054 0.000 1.485 16 H HN 0.260 nan 8.280 nan 0.000 0.521 17 F N 0.670 120.517 119.950 -0.171 0.000 2.115 17 F HA -0.301 4.226 4.527 0.000 0.000 0.300 17 F C 0.636 176.181 175.800 -0.425 0.000 1.092 17 F CA 1.586 59.380 58.000 -0.343 0.000 1.245 17 F CB -0.029 38.650 39.000 -0.535 0.000 0.995 17 F HN 0.173 nan 8.300 nan 0.000 0.481 18 Y N -0.096 120.247 120.300 0.072 0.000 2.658 18 Y HA 0.198 4.748 4.550 0.000 0.000 0.276 18 Y C 0.242 176.222 175.900 0.133 0.000 1.167 18 Y CA -1.207 56.934 58.100 0.068 0.000 1.230 18 Y CB -0.862 37.694 38.460 0.160 0.000 1.144 18 Y HN -0.202 nan 8.280 nan 0.000 0.529 19 D N 1.673 122.182 120.400 0.182 0.000 2.472 19 D HA 0.077 4.717 4.640 0.000 0.000 0.237 19 D C 0.263 176.720 176.300 0.262 0.000 1.141 19 D CA 0.642 54.756 54.000 0.191 0.000 0.875 19 D CB 0.674 41.526 40.800 0.086 0.000 1.192 19 D HN 0.278 nan 8.370 nan 0.000 0.450 20 R N 0.214 120.886 120.500 0.286 0.000 2.854 20 R HA 0.723 5.063 4.340 0.000 0.000 0.271 20 R C 0.073 176.542 176.300 0.283 0.000 0.994 20 R CA -0.981 55.309 56.100 0.316 0.000 0.945 20 R CB 2.208 32.659 30.300 0.251 0.000 1.194 20 R HN 0.587 nan 8.270 nan 0.000 0.476 21 G N 1.150 110.092 108.800 0.237 0.000 2.719 21 G HA2 -0.145 3.815 3.960 0.000 0.000 0.686 21 G HA3 -0.145 3.815 3.960 0.000 0.000 0.686 21 G C -0.646 174.417 174.900 0.273 0.000 1.201 21 G CA -0.424 44.786 45.100 0.184 0.000 0.768 21 G HN 0.805 nan 8.290 nan 0.000 0.629 22 D N 0.744 121.235 120.400 0.152 0.000 2.701 22 D HA -0.198 4.442 4.640 0.000 0.000 0.235 22 D C 0.624 177.060 176.300 0.226 0.000 1.155 22 D CA 2.444 56.530 54.000 0.143 0.000 0.649 22 D CB -1.297 39.564 40.800 0.103 0.000 1.050 22 D HN 1.689 nan 8.370 nan 0.000 0.425 23 H N -2.659 116.438 119.070 0.045 0.000 3.005 23 H HA 0.448 5.004 4.556 0.000 0.000 0.311 23 H C -1.151 174.198 175.328 0.035 0.000 1.366 23 H CA -0.923 55.141 56.048 0.027 0.000 1.210 23 H CB 0.327 30.094 29.762 0.009 0.000 1.894 23 H HN -0.034 nan 8.280 nan 0.000 0.520 24 L N 1.808 123.031 121.223 -0.000 0.000 2.307 24 L HA 0.576 4.916 4.340 0.000 0.000 0.282 24 L C -0.252 176.588 176.870 -0.051 0.000 1.051 24 L CA -1.177 53.624 54.840 -0.065 0.000 0.804 24 L CB 1.676 43.729 42.059 -0.011 0.000 1.197 24 L HN 0.315 nan 8.230 nan 0.000 0.431 25 V N 2.817 122.673 119.914 -0.095 0.000 2.577 25 V HA 0.313 4.433 4.120 0.000 0.000 0.303 25 V C -0.028 176.053 176.094 -0.022 0.000 1.042 25 V CA -0.739 61.537 62.300 -0.040 0.000 0.872 25 V CB 1.630 33.418 31.823 -0.059 0.000 0.998 25 V HN 0.894 nan 8.190 nan 0.000 0.423 26 N N 3.634 122.334 118.700 0.001 0.000 2.714 26 N HA -0.229 4.511 4.740 0.000 0.000 0.250 26 N C 1.202 176.700 175.510 -0.020 0.000 1.117 26 N CA 1.671 54.730 53.050 0.014 0.000 0.719 26 N CB -1.071 37.471 38.487 0.091 0.000 1.081 26 N HN 1.613 nan 8.380 nan 0.000 0.557 27 G N -1.439 107.342 108.800 -0.031 0.000 2.179 27 G HA2 -0.362 3.598 3.960 0.000 0.000 0.260 27 G HA3 -0.362 3.598 3.960 0.000 0.000 0.260 27 G C 0.047 174.905 174.900 -0.070 0.000 0.977 27 G CA 1.051 46.124 45.100 -0.046 0.000 0.641 27 G HN 0.547 nan 8.290 nan 0.000 0.533 28 K N 1.287 121.633 120.400 -0.090 0.000 2.208 28 K HA 0.552 4.872 4.320 0.000 0.000 0.247 28 K C -2.524 174.011 176.600 -0.107 0.000 0.953 28 K CA -2.135 54.078 56.287 -0.124 0.000 0.837 28 K CB 2.385 34.764 32.500 -0.201 0.000 1.131 28 K HN 0.011 nan 8.250 nan 0.000 0.431 29 P HA -0.034 nan 4.420 nan 0.000 0.271 29 P C -0.691 176.577 177.300 -0.054 0.000 1.216 29 P CA -0.170 62.915 63.100 -0.025 0.000 0.776 29 P CB 1.155 32.925 31.700 0.118 0.000 0.881 30 S N 2.862 118.516 115.700 -0.077 0.000 2.475 30 S HA 0.486 4.956 4.470 0.000 0.000 0.281 30 S C -0.760 173.997 174.600 0.262 0.000 1.198 30 S CA -0.493 57.666 58.200 -0.070 0.000 1.063 30 S CB -0.577 62.351 63.200 -0.454 0.000 0.972 30 S HN 0.139 nan 8.310 nan 0.000 0.486 31 F N 2.800 122.725 119.950 -0.043 0.000 2.450 31 F HA 0.425 4.952 4.527 0.000 0.000 0.332 31 F C 1.279 177.044 175.800 -0.058 0.000 1.093 31 F CA -1.269 56.667 58.000 -0.107 0.000 1.003 31 F CB 1.625 40.422 39.000 -0.339 0.000 1.151 31 F HN 0.663 nan 8.300 nan 0.000 0.474 32 T N -1.113 113.494 114.554 0.087 0.000 2.816 32 T HA 0.334 4.684 4.350 0.000 0.000 0.282 32 T C 1.281 176.027 174.700 0.078 0.000 0.993 32 T CA -0.703 61.450 62.100 0.088 0.000 0.994 32 T CB 0.887 69.782 68.868 0.045 0.000 1.025 32 T HN 0.263 nan 8.240 nan 0.000 0.529 33 V N 1.240 121.224 119.914 0.116 0.000 2.282 33 V HA -0.186 3.934 4.120 0.000 0.000 0.249 33 V C 2.543 178.669 176.094 0.055 0.000 1.057 33 V CA 2.229 64.600 62.300 0.118 0.000 1.032 33 V CB -0.832 31.075 31.823 0.138 0.000 0.645 33 V HN 0.875 nan 8.190 nan 0.000 0.447 34 D N -0.499 119.916 120.400 0.025 0.000 2.144 34 D HA -0.186 4.454 4.640 0.000 0.000 0.199 34 D C 2.327 178.586 176.300 -0.067 0.000 0.984 34 D CA 1.246 55.239 54.000 -0.012 0.000 0.834 34 D CB -0.200 40.591 40.800 -0.016 0.000 0.955 34 D HN 0.559 nan 8.370 nan 0.000 0.465 35 Q N 0.111 119.834 119.800 -0.127 0.000 2.119 35 Q HA -0.057 4.283 4.340 0.000 0.000 0.201 35 Q C 2.343 178.234 176.000 -0.182 0.000 0.972 35 Q CA 0.613 56.255 55.803 -0.269 0.000 0.847 35 Q CB 0.226 28.622 28.738 -0.570 0.000 0.903 35 Q HN 0.146 nan 8.270 nan 0.000 0.433 36 V N 0.702 120.560 119.914 -0.095 0.000 2.548 36 V HA -0.188 3.933 4.120 0.000 0.000 0.249 36 V C 2.189 178.280 176.094 -0.005 0.000 1.055 36 V CA 1.482 63.734 62.300 -0.080 0.000 1.065 36 V CB -0.741 31.061 31.823 -0.036 0.000 0.681 36 V HN 0.348 nan 8.190 nan 0.000 0.462 37 A N 0.136 122.958 122.820 0.003 0.000 1.933 37 A HA -0.249 4.071 4.320 0.000 0.000 0.218 37 A C 1.980 179.557 177.584 -0.013 0.000 1.175 37 A CA 2.088 54.133 52.037 0.012 0.000 0.628 37 A CB -0.517 18.488 19.000 0.008 0.000 0.814 37 A HN 0.532 nan 8.150 nan 0.000 0.444 38 D N -1.103 119.274 120.400 -0.038 0.000 2.123 38 D HA -0.112 4.528 4.640 0.000 0.000 0.200 38 D C 2.081 178.367 176.300 -0.022 0.000 0.976 38 D CA 1.602 55.576 54.000 -0.043 0.000 0.831 38 D CB -0.385 40.374 40.800 -0.069 0.000 0.974 38 D HN 0.540 nan 8.370 nan 0.000 0.469 39 Q N 0.663 120.459 119.800 -0.007 0.000 2.084 39 Q HA -0.049 4.291 4.340 0.000 0.000 0.202 39 Q C 2.088 178.115 176.000 0.045 0.000 0.978 39 Q CA 1.085 56.913 55.803 0.043 0.000 0.844 39 Q CB -0.376 28.410 28.738 0.079 0.000 0.898 39 Q HN 0.277 nan 8.270 nan 0.000 0.426 40 L N -0.112 121.139 121.223 0.046 0.000 2.362 40 L HA -0.040 4.300 4.340 0.000 0.000 0.219 40 L C 1.419 178.288 176.870 -0.002 0.000 1.134 40 L CA 1.450 56.316 54.840 0.044 0.000 0.807 40 L CB -0.391 41.712 42.059 0.072 0.000 0.927 40 L HN 0.381 nan 8.230 nan 0.000 0.447 41 T N -4.072 110.472 114.554 -0.018 0.000 3.215 41 T HA 0.099 4.449 4.350 0.000 0.000 0.271 41 T C 1.502 176.175 174.700 -0.044 0.000 1.012 41 T CA -0.595 61.477 62.100 -0.047 0.000 0.899 41 T CB -0.054 68.774 68.868 -0.067 0.000 1.089 41 T HN 0.356 nan 8.240 nan 0.000 0.552 42 R N 1.501 121.984 120.500 -0.029 0.000 2.241 42 R HA -0.049 4.291 4.340 0.000 0.000 0.224 42 R C 2.107 178.386 176.300 -0.035 0.000 1.101 42 R CA 1.496 57.580 56.100 -0.026 0.000 0.995 42 R CB -0.799 29.496 30.300 -0.009 0.000 0.870 42 R HN 0.488 nan 8.270 nan 0.000 0.463 43 S N -0.101 115.571 115.700 -0.047 0.000 2.428 43 S HA 0.068 4.538 4.470 0.000 0.000 0.230 43 S C 1.716 176.285 174.600 -0.052 0.000 1.014 43 S CA 0.613 58.781 58.200 -0.054 0.000 0.957 43 S CB -0.173 62.985 63.200 -0.071 0.000 0.784 43 S HN 0.673 nan 8.310 nan 0.000 0.499 44 G N 0.792 109.559 108.800 -0.054 0.000 2.176 44 G HA2 -0.107 3.853 3.960 0.000 0.000 0.253 44 G HA3 -0.107 3.853 3.960 0.000 0.000 0.253 44 G C 0.204 175.072 174.900 -0.053 0.000 0.979 44 G CA 0.095 45.167 45.100 -0.045 0.000 0.641 44 G HN 1.369 nan 8.290 nan 0.000 0.530 45 A N -0.026 122.743 122.820 -0.084 0.000 2.363 45 A HA 0.911 5.231 4.320 0.000 0.000 0.270 45 A C 0.591 178.082 177.584 -0.156 0.000 1.121 45 A CA 1.012 52.972 52.037 -0.128 0.000 0.800 45 A CB 0.885 19.793 19.000 -0.154 0.000 1.052 45 A HN 2.163 nan 8.150 nan 0.000 0.493 46 S N 0.746 116.323 115.700 -0.205 0.000 2.615 46 S HA 0.571 5.041 4.470 0.000 0.000 0.268 46 S C -1.102 173.351 174.600 -0.245 0.000 1.146 46 S CA -0.907 57.210 58.200 -0.138 0.000 0.818 46 S CB 0.079 63.261 63.200 -0.030 0.000 1.111 46 S HN 0.720 nan 8.310 nan 0.000 0.465 47 W N 0.790 122.141 121.300 0.084 0.000 2.215 47 W HA 0.555 5.215 4.660 0.000 0.000 0.342 47 W C 0.736 177.262 176.519 0.011 0.000 1.237 47 W CA -0.063 57.240 57.345 -0.071 0.000 1.283 47 W CB 0.465 29.878 29.460 -0.080 0.000 1.131 47 W HN 0.682 nan 8.180 nan 0.000 0.606 48 H N 0.418 119.698 119.070 0.350 0.000 2.569 48 H HA 0.093 4.649 4.556 0.000 0.000 0.357 48 H C -0.830 174.589 175.328 0.152 0.000 1.153 48 H CA -1.100 55.074 56.048 0.209 0.000 1.193 48 H CB 1.642 31.488 29.762 0.141 0.000 1.602 48 H HN 0.175 nan 8.280 nan 0.000 0.523 49 D N 3.252 123.798 120.400 0.242 0.000 2.517 49 D HA 0.032 4.672 4.640 0.000 0.000 0.220 49 D C 0.888 177.247 176.300 0.098 0.000 1.158 49 D CA 0.109 54.183 54.000 0.123 0.000 0.992 49 D CB 0.080 40.936 40.800 0.094 0.000 1.058 49 D HN 0.485 nan 8.370 nan 0.000 0.516 50 L N 2.517 123.799 121.223 0.099 0.000 2.046 50 L HA -0.206 4.134 4.340 0.000 0.000 0.208 50 L C 1.727 178.621 176.870 0.041 0.000 1.077 50 L CA 1.188 56.073 54.840 0.075 0.000 0.747 50 L CB -0.517 41.587 42.059 0.076 0.000 0.896 50 L HN 0.341 nan 8.230 nan 0.000 0.432 51 N N -1.496 117.220 118.700 0.026 0.000 2.398 51 N HA -0.101 4.639 4.740 0.000 0.000 0.188 51 N C -0.010 175.509 175.510 0.014 0.000 1.122 51 N CA 0.065 53.123 53.050 0.014 0.000 0.866 51 N CB -0.460 38.028 38.487 0.002 0.000 0.970 51 N HN 0.148 nan 8.380 nan 0.000 0.462 52 N N 0.976 119.689 118.700 0.022 0.000 2.696 52 N HA -0.152 4.588 4.740 0.000 0.000 0.256 52 N C -0.915 174.605 175.510 0.017 0.000 1.031 52 N CA 1.263 54.327 53.050 0.022 0.000 0.730 52 N CB -1.081 37.417 38.487 0.018 0.000 0.894 52 N HN 0.760 nan 8.380 nan 0.000 0.544 53 D N -1.811 118.597 120.400 0.013 0.000 2.431 53 D HA 0.263 4.903 4.640 0.000 0.000 0.213 53 D C 1.328 177.635 176.300 0.012 0.000 1.130 53 D CA 0.532 54.536 54.000 0.008 0.000 0.834 53 D CB -0.063 40.735 40.800 -0.002 0.000 0.985 53 D HN 0.463 nan 8.370 nan 0.000 0.504 54 G N 0.007 108.820 108.800 0.021 0.000 2.179 54 G HA2 -0.172 3.788 3.960 0.000 0.000 0.260 54 G HA3 -0.172 3.788 3.960 0.000 0.000 0.260 54 G C 0.174 175.089 174.900 0.026 0.000 0.977 54 G CA 0.554 45.672 45.100 0.031 0.000 0.641 54 G HN 1.106 nan 8.290 nan 0.000 0.533 55 V N -2.544 117.370 119.914 0.001 0.000 3.012 55 V HA 0.775 4.895 4.120 0.000 0.000 0.307 55 V C 0.022 176.064 176.094 -0.087 0.000 1.166 55 V CA -1.866 60.411 62.300 -0.037 0.000 0.974 55 V CB 2.013 33.806 31.823 -0.050 0.000 1.040 55 V HN 0.224 nan 8.190 nan 0.000 0.428 56 I N 3.501 123.965 120.570 -0.177 0.000 2.308 56 I HA 0.335 4.505 4.170 0.000 0.000 0.293 56 I C -0.200 175.711 176.117 -0.343 0.000 1.078 56 I CA 0.058 61.192 61.300 -0.277 0.000 1.292 56 I CB 0.168 37.874 38.000 -0.490 0.000 1.423 56 I HN 0.825 nan 8.210 nan 0.000 0.493 57 N N 7.919 126.462 118.700 -0.261 0.000 2.462 57 N HA 0.524 5.264 4.740 0.000 0.000 0.242 57 N C -0.707 174.629 175.510 -0.290 0.000 1.010 57 N CA -0.391 52.513 53.050 -0.244 0.000 0.939 57 N CB 1.184 39.587 38.487 -0.140 0.000 1.127 57 N HN 0.427 nan 8.380 nan 0.000 0.509 58 L N 1.093 122.107 121.223 -0.349 0.000 2.334 58 L HA 0.644 4.984 4.340 0.000 0.000 0.273 58 L C 0.462 177.297 176.870 -0.060 0.000 1.013 58 L CA -0.918 53.736 54.840 -0.311 0.000 0.816 58 L CB 1.862 43.646 42.059 -0.459 0.000 1.278 58 L HN 0.530 nan 8.230 nan 0.000 0.431 59 T N -1.589 112.967 114.554 0.003 0.000 2.942 59 T HA 0.744 5.094 4.350 0.000 0.000 0.289 59 T C -0.916 173.818 174.700 0.056 0.000 1.044 59 T CA -0.675 61.480 62.100 0.092 0.000 1.023 59 T CB 1.822 70.771 68.868 0.135 0.000 1.123 59 T HN 0.501 nan 8.240 nan 0.000 0.512 60 Y N -1.601 118.616 120.300 -0.138 0.000 2.571 60 Y HA 0.770 5.320 4.550 0.000 0.000 0.341 60 Y C -0.694 175.033 175.900 -0.288 0.000 1.076 60 Y CA -1.202 56.672 58.100 -0.377 0.000 1.029 60 Y CB 1.276 39.614 38.460 -0.203 0.000 1.308 60 Y HN 1.002 nan 8.280 nan 0.000 0.461 61 T N -0.416 113.989 114.554 -0.249 0.000 2.893 61 T HA 0.642 4.993 4.350 0.000 0.000 0.293 61 T C -1.451 173.126 174.700 -0.205 0.000 1.027 61 T CA -0.617 61.375 62.100 -0.180 0.000 0.988 61 T CB 1.055 69.967 68.868 0.072 0.000 1.043 61 T HN 0.447 nan 8.240 nan 0.000 0.461 62 F N 2.746 122.740 119.950 0.073 0.000 2.375 62 F HA 0.412 4.939 4.527 0.000 0.000 0.362 62 F C 0.749 176.566 175.800 0.028 0.000 1.129 62 F CA -1.384 56.609 58.000 -0.012 0.000 1.154 62 F CB 0.332 39.319 39.000 -0.022 0.000 1.205 62 F HN 0.415 nan 8.300 nan 0.000 0.513 63 L N 2.970 124.285 121.223 0.153 0.000 2.525 63 L HA 0.015 4.355 4.340 0.000 0.000 0.278 63 L C 1.386 178.467 176.870 0.352 0.000 1.218 63 L CA 0.326 55.302 54.840 0.227 0.000 0.878 63 L CB 0.436 42.655 42.059 0.266 0.000 1.127 63 L HN 0.756 nan 8.230 nan 0.000 0.492 64 T N -1.681 113.041 114.554 0.280 0.000 2.985 64 T HA 0.483 4.833 4.350 0.000 0.000 0.254 64 T C 0.279 175.136 174.700 0.261 0.000 1.021 64 T CA 0.228 62.495 62.100 0.280 0.000 0.957 64 T CB 0.573 69.537 68.868 0.160 0.000 1.047 64 T HN 0.633 nan 8.240 nan 0.000 0.511 65 A N 2.141 124.984 122.820 0.039 0.000 2.572 65 A HA 0.776 5.096 4.320 0.000 0.000 0.295 65 A C -3.088 174.000 177.584 -0.827 0.000 1.072 65 A CA -1.936 49.897 52.037 -0.339 0.000 0.691 65 A CB 1.221 20.130 19.000 -0.151 0.000 1.291 65 A HN 0.110 nan 8.150 nan 0.000 0.404 66 P HA 0.283 nan 4.420 nan 0.000 0.271 66 P C -2.458 174.659 177.300 -0.306 0.000 1.216 66 P CA -0.550 61.929 63.100 -1.036 0.000 0.771 66 P CB 0.061 31.127 31.700 -1.057 0.000 0.864 67 P HA 0.053 nan 4.420 nan 0.000 0.273 67 P C -0.157 177.196 177.300 0.089 0.000 1.250 67 P CA -0.214 62.929 63.100 0.072 0.000 0.793 67 P CB 0.478 32.292 31.700 0.191 0.000 1.011 68 V N 0.572 120.524 119.914 0.063 0.000 2.694 68 V HA 0.223 4.343 4.120 0.000 0.000 0.306 68 V C 1.806 177.940 176.094 0.068 0.000 1.054 68 V CA 1.784 64.115 62.300 0.051 0.000 1.161 68 V CB -0.445 31.396 31.823 0.030 0.000 0.916 68 V HN 1.103 nan 8.190 nan 0.000 0.490 69 G N 3.537 112.372 108.800 0.058 0.000 2.184 69 G HA2 -0.391 3.570 3.960 0.000 0.000 0.264 69 G HA3 -0.391 3.570 3.960 0.000 0.000 0.264 69 G C 0.609 175.528 174.900 0.033 0.000 0.975 69 G CA 0.838 45.957 45.100 0.032 0.000 0.642 69 G HN 1.032 nan 8.290 nan 0.000 0.536 70 Y N 1.178 121.467 120.300 -0.019 0.000 2.114 70 Y HA -0.036 4.514 4.550 0.000 0.000 0.282 70 Y C 2.853 178.728 175.900 -0.041 0.000 1.165 70 Y CA 2.897 60.979 58.100 -0.030 0.000 1.148 70 Y CB -0.515 37.945 38.460 -0.000 0.000 0.972 70 Y HN 0.520 nan 8.280 nan 0.000 0.504 71 A N -0.132 122.633 122.820 -0.091 0.000 1.986 71 A HA -0.255 4.065 4.320 0.000 0.000 0.220 71 A C 2.371 179.824 177.584 -0.219 0.000 1.171 71 A CA 2.192 54.133 52.037 -0.160 0.000 0.640 71 A CB -1.394 17.613 19.000 0.012 0.000 0.811 71 A HN 0.660 nan 8.150 nan 0.000 0.451 72 S N -0.391 115.207 115.700 -0.171 0.000 2.507 72 S HA -0.101 4.370 4.470 0.000 0.000 0.235 72 S C 1.673 176.147 174.600 -0.209 0.000 0.988 72 S CA 0.880 58.989 58.200 -0.150 0.000 0.944 72 S CB -0.428 62.711 63.200 -0.101 0.000 0.762 72 S HN 0.652 nan 8.310 nan 0.000 0.526 73 R N 0.831 121.135 120.500 -0.328 0.000 2.276 73 R HA 0.176 4.517 4.340 0.000 0.000 0.203 73 R C 1.625 177.722 176.300 -0.338 0.000 1.017 73 R CA 0.426 56.310 56.100 -0.360 0.000 1.010 73 R CB -0.643 29.354 30.300 -0.505 0.000 0.900 73 R HN 0.581 nan 8.270 nan 0.000 0.469 74 G N 1.276 109.895 108.800 -0.301 0.000 2.198 74 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 74 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 74 G C 0.503 175.292 174.900 -0.184 0.000 1.025 74 G CA 0.094 45.073 45.100 -0.201 0.000 0.769 74 G HN 0.302 nan 8.290 nan 0.000 0.507 75 L N -0.375 120.685 121.223 -0.271 0.000 2.567 75 L HA 0.419 4.759 4.340 0.000 0.000 0.225 75 L C 1.976 178.957 176.870 0.186 0.000 1.119 75 L CA 0.588 55.356 54.840 -0.120 0.000 0.871 75 L CB -0.428 41.430 42.059 -0.335 0.000 1.036 75 L HN 1.068 nan 8.230 nan 0.000 0.459 76 G N 0.300 109.168 108.800 0.113 0.000 2.499 76 G HA2 -0.251 3.709 3.960 0.000 0.000 0.232 76 G HA3 -0.251 3.709 3.960 0.000 0.000 0.232 76 G C -0.099 175.019 174.900 0.363 0.000 1.251 76 G CA -0.309 44.921 45.100 0.216 0.000 0.917 76 G HN 0.057 nan 8.290 nan 0.000 0.580 77 T N 1.396 116.150 114.554 0.333 0.000 2.834 77 T HA 0.432 4.782 4.350 0.000 0.000 0.298 77 T C 0.134 175.100 174.700 0.442 0.000 0.966 77 T CA 0.606 62.920 62.100 0.356 0.000 1.141 77 T CB 0.680 69.688 68.868 0.232 0.000 0.905 77 T HN 0.792 nan 8.240 nan 0.000 0.535 78 F N 3.634 123.751 119.950 0.279 0.000 2.389 78 F HA 0.500 5.027 4.527 0.000 0.000 0.337 78 F C 0.388 176.283 175.800 0.158 0.000 1.112 78 F CA -0.335 57.769 58.000 0.173 0.000 1.192 78 F CB 0.668 39.518 39.000 -0.249 0.000 1.185 78 F HN 0.589 nan 8.300 nan 0.000 0.552 79 S N 4.848 120.108 115.700 -0.733 0.000 2.537 79 S HA 0.371 4.841 4.470 0.000 0.000 0.270 79 S C -1.269 172.936 174.600 -0.659 0.000 1.142 79 S CA -1.161 56.760 58.200 -0.465 0.000 0.870 79 S CB 1.549 64.683 63.200 -0.110 0.000 1.112 79 S HN 0.928 nan 8.310 nan 0.000 0.466 80 Q N 1.349 120.977 119.800 -0.287 0.000 2.317 80 Q HA 0.529 4.869 4.340 0.000 0.000 0.229 80 Q C -1.088 174.970 176.000 0.098 0.000 0.984 80 Q CA -0.666 55.095 55.803 -0.071 0.000 0.911 80 Q CB 0.251 29.049 28.738 0.099 0.000 1.217 80 Q HN 0.564 nan 8.270 nan 0.000 0.501 81 F N 1.795 121.688 119.950 -0.095 0.000 2.563 81 F HA 0.046 4.574 4.527 0.000 0.000 0.363 81 F C 0.896 176.575 175.800 -0.202 0.000 1.123 81 F CA -0.315 57.586 58.000 -0.166 0.000 1.307 81 F CB 0.880 39.734 39.000 -0.244 0.000 1.115 81 F HN 0.737 nan 8.300 nan 0.000 0.592 82 S N 2.256 117.867 115.700 -0.147 0.000 2.645 82 S HA 0.532 5.002 4.470 0.000 0.000 0.266 82 S C 1.072 175.549 174.600 -0.204 0.000 1.258 82 S CA -0.383 57.723 58.200 -0.155 0.000 0.990 82 S CB 1.150 64.245 63.200 -0.176 0.000 0.967 82 S HN 0.755 nan 8.310 nan 0.000 0.556 83 A N 0.421 123.141 122.820 -0.166 0.000 1.940 83 A HA -0.037 4.283 4.320 0.000 0.000 0.219 83 A C 2.018 179.481 177.584 -0.202 0.000 1.176 83 A CA 1.570 53.501 52.037 -0.177 0.000 0.631 83 A CB -1.035 17.895 19.000 -0.118 0.000 0.814 83 A HN 0.917 nan 8.150 nan 0.000 0.446 84 L N -0.215 120.891 121.223 -0.196 0.000 2.017 84 L HA -0.192 4.148 4.340 0.000 0.000 0.208 84 L C 2.424 179.131 176.870 -0.271 0.000 1.073 84 L CA 2.367 57.087 54.840 -0.199 0.000 0.745 84 L CB -0.789 41.163 42.059 -0.179 0.000 0.894 84 L HN 0.501 nan 8.230 nan 0.000 0.432 85 Q N -0.568 119.002 119.800 -0.384 0.000 2.084 85 Q HA -0.238 4.102 4.340 0.000 0.000 0.202 85 Q C 2.195 177.936 176.000 -0.431 0.000 0.978 85 Q CA 1.936 57.390 55.803 -0.583 0.000 0.844 85 Q CB -0.117 27.949 28.738 -1.121 0.000 0.898 85 Q HN 0.551 nan 8.270 nan 0.000 0.426 86 K N 0.643 120.794 120.400 -0.416 0.000 2.026 86 K HA -0.201 4.119 4.320 0.000 0.000 0.208 86 K C 2.068 178.510 176.600 -0.263 0.000 1.048 86 K CA 1.290 57.231 56.287 -0.577 0.000 0.929 86 K CB -0.118 31.891 32.500 -0.817 0.000 0.713 86 K HN 0.239 nan 8.250 nan 0.000 0.439 87 E N 0.888 120.965 120.200 -0.206 0.000 2.058 87 E HA -0.241 4.109 4.350 0.000 0.000 0.194 87 E C 2.084 178.625 176.600 -0.098 0.000 0.997 87 E CA 1.198 57.529 56.400 -0.115 0.000 0.801 87 E CB 0.205 29.840 29.700 -0.109 0.000 0.746 87 E HN 0.223 nan 8.360 nan 0.000 0.450 88 Q N -0.121 119.595 119.800 -0.139 0.000 2.119 88 Q HA -0.083 4.257 4.340 0.000 0.000 0.201 88 Q C 2.119 178.048 176.000 -0.118 0.000 0.972 88 Q CA 1.225 56.955 55.803 -0.122 0.000 0.847 88 Q CB -0.324 28.319 28.738 -0.158 0.000 0.903 88 Q HN 0.367 nan 8.270 nan 0.000 0.433 89 A N 1.555 124.282 122.820 -0.155 0.000 1.902 89 A HA -0.204 4.116 4.320 0.000 0.000 0.217 89 A C 2.084 179.562 177.584 -0.178 0.000 1.181 89 A CA 1.611 53.533 52.037 -0.191 0.000 0.623 89 A CB -0.345 18.492 19.000 -0.271 0.000 0.818 89 A HN 0.260 nan 8.150 nan 0.000 0.443 90 K N -0.431 119.918 120.400 -0.084 0.000 2.147 90 K HA -0.007 4.313 4.320 0.000 0.000 0.205 90 K C 1.779 178.371 176.600 -0.014 0.000 1.049 90 K CA 1.205 57.472 56.287 -0.033 0.000 0.936 90 K CB -0.332 32.216 32.500 0.081 0.000 0.722 90 K HN 0.487 nan 8.250 nan 0.000 0.446 91 L N 0.320 121.538 121.223 -0.009 0.000 2.109 91 L HA -0.138 4.202 4.340 0.000 0.000 0.207 91 L C 2.352 179.247 176.870 0.042 0.000 1.086 91 L CA 0.872 55.732 54.840 0.033 0.000 0.760 91 L CB -0.308 41.770 42.059 0.030 0.000 0.910 91 L HN 0.084 nan 8.230 nan 0.000 0.437 92 S N 0.133 115.829 115.700 -0.008 0.000 2.355 92 S HA -0.081 4.389 4.470 0.000 0.000 0.222 92 S C 1.994 176.626 174.600 0.053 0.000 1.031 92 S CA 1.044 59.241 58.200 -0.004 0.000 0.993 92 S CB -0.207 63.007 63.200 0.024 0.000 0.859 92 S HN 0.259 nan 8.310 nan 0.000 0.453 93 L N 1.278 122.467 121.223 -0.056 0.000 2.042 93 L HA -0.163 4.177 4.340 0.000 0.000 0.210 93 L C 2.674 179.613 176.870 0.116 0.000 1.076 93 L CA 1.509 56.208 54.840 -0.235 0.000 0.749 93 L CB -0.502 41.184 42.059 -0.622 0.000 0.893 93 L HN 0.399 nan 8.230 nan 0.000 0.432 94 E N 0.233 120.512 120.200 0.131 0.000 2.077 94 E HA -0.247 4.103 4.350 0.000 0.000 0.193 94 E C 2.232 178.972 176.600 0.233 0.000 0.989 94 E CA 1.615 58.142 56.400 0.212 0.000 0.800 94 E CB 0.043 29.837 29.700 0.155 0.000 0.746 94 E HN 0.527 nan 8.360 nan 0.000 0.452 95 S N -0.842 114.953 115.700 0.158 0.000 2.419 95 S HA -0.156 4.314 4.470 0.000 0.000 0.233 95 S C 1.613 176.214 174.600 0.001 0.000 1.016 95 S CA 0.864 59.105 58.200 0.069 0.000 0.974 95 S CB -0.662 62.414 63.200 -0.207 0.000 0.786 95 S HN 0.476 nan 8.310 nan 0.000 0.492 96 W N 1.534 122.920 121.300 0.143 0.000 2.481 96 W HA 0.402 5.062 4.660 0.000 0.000 0.293 96 W C 2.938 179.587 176.519 0.216 0.000 1.201 96 W CA 0.178 57.629 57.345 0.177 0.000 1.328 96 W CB -0.403 29.198 29.460 0.236 0.000 1.112 96 W HN 0.345 nan 8.180 nan 0.000 0.546 97 A N 0.217 123.361 122.820 0.541 0.000 2.019 97 A HA -0.203 4.117 4.320 0.000 0.000 0.219 97 A C 1.525 179.251 177.584 0.237 0.000 1.164 97 A CA 2.032 54.267 52.037 0.329 0.000 0.644 97 A CB -0.691 18.505 19.000 0.326 0.000 0.805 97 A HN 0.144 nan 8.150 nan 0.000 0.449 98 D N -0.491 120.067 120.400 0.263 0.000 2.178 98 D HA -0.114 4.527 4.640 0.000 0.000 0.201 98 D C 2.071 178.530 176.300 0.265 0.000 0.980 98 D CA 1.863 56.038 54.000 0.292 0.000 0.842 98 D CB -0.123 40.890 40.800 0.355 0.000 0.948 98 D HN 0.507 nan 8.370 nan 0.000 0.472 99 V N -2.731 117.221 119.914 0.064 0.000 3.307 99 V HA 0.536 4.656 4.120 0.000 0.000 0.253 99 V C 0.644 176.548 176.094 -0.317 0.000 1.149 99 V CA 0.502 62.557 62.300 -0.409 0.000 1.112 99 V CB 0.072 31.652 31.823 -0.404 0.000 0.777 99 V HN 0.070 nan 8.190 nan 0.000 0.464 100 A N -0.154 122.659 122.820 -0.012 0.000 2.469 100 A HA 0.689 5.010 4.320 0.000 0.000 0.299 100 A C -0.175 177.445 177.584 0.061 0.000 1.098 100 A CA -0.928 51.135 52.037 0.044 0.000 0.737 100 A CB 1.203 20.304 19.000 0.168 0.000 1.312 100 A HN 0.249 nan 8.150 nan 0.000 0.414 101 K N 1.033 121.473 120.400 0.065 0.000 2.449 101 K HA 0.366 4.686 4.320 0.000 0.000 0.237 101 K C -1.043 175.502 176.600 -0.092 0.000 1.265 101 K CA 0.230 56.529 56.287 0.021 0.000 1.193 101 K CB -0.336 32.196 32.500 0.053 0.000 1.515 101 K HN 0.342 nan 8.250 nan 0.000 0.259 102 V N 0.823 120.630 119.914 -0.178 0.000 2.760 102 V HA 0.287 4.407 4.120 0.000 0.000 0.309 102 V C -0.052 175.736 176.094 -0.510 0.000 1.077 102 V CA -0.983 61.053 62.300 -0.439 0.000 0.910 102 V CB 2.151 33.629 31.823 -0.575 0.000 1.008 102 V HN 0.554 nan 8.190 nan 0.000 0.424 103 T N 0.665 114.862 114.554 -0.594 0.000 2.887 103 T HA 0.835 5.185 4.350 0.000 0.000 0.288 103 T C -1.129 173.199 174.700 -0.620 0.000 1.021 103 T CA -0.512 61.320 62.100 -0.447 0.000 1.000 103 T CB 1.612 70.370 68.868 -0.183 0.000 1.034 103 T HN 0.199 nan 8.240 nan 0.000 0.467 104 F N 0.834 120.806 119.950 0.037 0.000 2.507 104 F HA 0.566 5.094 4.527 0.000 0.000 0.328 104 F C 0.347 176.303 175.800 0.259 0.000 1.136 104 F CA -0.689 57.384 58.000 0.121 0.000 0.930 104 F CB 2.428 41.462 39.000 0.056 0.000 1.166 104 F HN 0.619 nan 8.300 nan 0.000 0.436 105 T N 1.933 116.702 114.554 0.359 0.000 2.824 105 T HA 0.233 4.583 4.350 0.000 0.000 0.282 105 T C -0.627 173.924 174.700 -0.249 0.000 0.993 105 T CA -0.821 61.356 62.100 0.127 0.000 0.967 105 T CB 1.684 70.568 68.868 0.026 0.000 0.960 105 T HN 0.593 nan 8.240 nan 0.000 0.441 106 E N 1.789 121.654 120.200 -0.558 0.000 2.344 106 E HA 0.503 4.853 4.350 0.000 0.000 0.270 106 E C 0.218 176.583 176.600 -0.392 0.000 1.021 106 E CA -0.113 55.702 56.400 -0.974 0.000 0.887 106 E CB 0.206 29.497 29.700 -0.681 0.000 0.997 106 E HN 0.949 nan 8.360 nan 0.000 0.429 107 G N 4.077 112.693 108.800 -0.307 0.000 2.339 107 G HA2 0.086 4.046 3.960 0.000 0.000 0.302 107 G HA3 0.086 4.046 3.960 0.000 0.000 0.302 107 G C -3.070 171.817 174.900 -0.022 0.000 1.425 107 G CA -0.927 44.101 45.100 -0.120 0.000 0.899 107 G HN 0.450 nan 8.290 nan 0.000 0.619 108 P HA 0.456 nan 4.420 nan 0.000 0.272 108 P C 0.331 177.471 177.300 -0.266 0.000 1.240 108 P CA 0.318 63.339 63.100 -0.132 0.000 0.791 108 P CB 0.927 32.560 31.700 -0.111 0.000 0.978 109 A N 1.069 123.511 122.820 -0.630 0.000 2.511 109 A HA 0.463 4.784 4.320 0.000 0.000 0.242 109 A C 0.411 177.865 177.584 -0.216 0.000 1.069 109 A CA 0.370 52.092 52.037 -0.525 0.000 0.763 109 A CB -0.793 17.853 19.000 -0.589 0.000 1.001 109 A HN 0.706 nan 8.150 nan 0.000 0.498 110 A N 1.605 124.351 122.820 -0.123 0.000 2.479 110 A HA 0.905 5.226 4.320 0.000 0.000 0.296 110 A C 0.588 178.141 177.584 -0.052 0.000 1.121 110 A CA -0.049 51.941 52.037 -0.077 0.000 0.743 110 A CB 0.528 19.492 19.000 -0.060 0.000 1.323 110 A HN 1.919 nan 8.150 nan 0.000 0.415 114 D N -0.418 119.919 120.400 -0.106 0.000 2.333 114 D HA 0.272 4.912 4.640 0.000 0.000 0.208 114 D C 0.882 177.127 176.300 -0.091 0.000 0.984 114 D CA 0.942 54.898 54.000 -0.073 0.000 0.873 114 D CB 0.922 41.657 40.800 -0.109 0.000 0.935 114 D HN 0.486 nan 8.370 nan 0.000 0.521 115 G N -1.120 107.530 108.800 -0.250 0.000 2.466 115 G HA2 0.326 4.286 3.960 0.000 0.000 0.291 115 G HA3 0.326 4.286 3.960 0.000 0.000 0.291 115 G C -2.089 172.663 174.900 -0.246 0.000 1.460 115 G CA -0.807 44.105 45.100 -0.312 0.000 0.791 115 G HN 0.086 nan 8.290 nan 0.000 0.505 116 H N -0.480 118.479 119.070 -0.186 0.000 2.679 116 H HA 0.787 5.343 4.556 0.000 0.000 0.360 116 H C -0.335 174.983 175.328 -0.018 0.000 1.105 116 H CA -0.588 55.403 56.048 -0.095 0.000 1.196 116 H CB 1.608 31.349 29.762 -0.035 0.000 1.636 116 H HN 0.518 nan 8.280 nan 0.000 0.531 117 M N 2.612 121.863 119.600 -0.581 0.000 2.578 117 M HA 0.434 4.914 4.480 0.000 0.000 0.321 117 M C -0.555 175.390 176.300 -0.591 0.000 1.182 117 M CA -0.853 54.190 55.300 -0.428 0.000 0.965 117 M CB 2.359 34.763 32.600 -0.328 0.000 1.694 117 M HN 0.782 nan 8.290 nan 0.000 0.461 118 T N -1.034 113.199 114.554 -0.535 0.000 2.900 118 T HA 0.795 5.145 4.350 0.000 0.000 0.295 118 T C -1.149 173.098 174.700 -0.755 0.000 1.044 118 T CA -0.689 61.130 62.100 -0.468 0.000 0.995 118 T CB 1.234 69.951 68.868 -0.252 0.000 1.072 118 T HN 0.388 nan 8.240 nan 0.000 0.473 119 F N 0.791 120.442 119.950 -0.498 0.000 2.556 119 F HA 0.858 5.385 4.527 0.000 0.000 0.314 119 F C 0.294 175.645 175.800 -0.748 0.000 1.106 119 F CA -0.515 57.083 58.000 -0.669 0.000 0.911 119 F CB 2.429 40.854 39.000 -0.957 0.000 1.190 119 F HN 1.166 nan 8.300 nan 0.000 0.448 120 A N 2.310 124.872 122.820 -0.429 0.000 2.586 120 A HA 0.668 4.988 4.320 0.000 0.000 0.291 120 A C -1.730 176.063 177.584 0.348 0.000 1.062 120 A CA -0.997 50.940 52.037 -0.167 0.000 0.666 120 A CB 1.550 20.382 19.000 -0.280 0.000 1.281 120 A HN 0.604 nan 8.150 nan 0.000 0.421 121 N N -0.275 118.617 118.700 0.320 0.000 2.459 121 N HA 0.860 5.600 4.740 0.000 0.000 0.288 121 N C -1.056 174.760 175.510 0.510 0.000 1.186 121 N CA 0.028 53.324 53.050 0.410 0.000 0.917 121 N CB 1.523 40.112 38.487 0.169 0.000 1.219 121 N HN 0.688 nan 8.380 nan 0.000 0.525 122 F N -2.226 117.943 119.950 0.366 0.000 2.643 122 F HA 0.516 5.043 4.527 0.000 0.000 0.314 122 F C 0.788 176.735 175.800 0.245 0.000 1.096 122 F CA -1.016 57.196 58.000 0.355 0.000 0.953 122 F CB 0.976 40.214 39.000 0.397 0.000 1.345 122 F HN 0.391 nan 8.300 nan 0.000 0.468 123 S N 0.105 115.988 115.700 0.304 0.000 2.505 123 S HA 0.536 5.006 4.470 0.000 0.000 0.216 123 S C 0.629 175.338 174.600 0.181 0.000 1.018 123 S CA 0.281 58.566 58.200 0.141 0.000 0.911 123 S CB -0.134 63.155 63.200 0.148 0.000 0.818 123 S HN 1.008 nan 8.310 nan 0.000 0.497 124 A N 1.882 124.907 122.820 0.341 0.000 2.395 124 A HA 0.599 4.919 4.320 0.000 0.000 0.286 124 A C 1.220 178.982 177.584 0.296 0.000 1.193 124 A CA -0.273 51.924 52.037 0.267 0.000 0.852 124 A CB -0.067 19.066 19.000 0.221 0.000 1.118 124 A HN 0.307 nan 8.150 nan 0.000 0.524 125 S N 2.280 118.080 115.700 0.166 0.000 2.420 125 S HA -0.226 4.244 4.470 0.000 0.000 0.237 125 S C 1.827 176.507 174.600 0.132 0.000 1.023 125 S CA 1.994 60.269 58.200 0.124 0.000 0.991 125 S CB -0.451 62.791 63.200 0.070 0.000 0.792 125 S HN 1.049 nan 8.310 nan 0.000 0.488 126 N N 1.500 120.266 118.700 0.110 0.000 2.585 126 N HA -0.021 4.720 4.740 0.000 0.000 0.188 126 N C 1.248 176.785 175.510 0.045 0.000 1.102 126 N CA 1.085 54.168 53.050 0.054 0.000 0.920 126 N CB -0.676 37.823 38.487 0.020 0.000 0.963 126 N HN 0.341 nan 8.380 nan 0.000 0.447 127 G N -1.364 107.536 108.800 0.166 0.000 2.777 127 G HA2 0.430 4.390 3.960 0.000 0.000 0.211 127 G HA3 0.430 4.390 3.960 0.000 0.000 0.211 127 G C 0.618 175.661 174.900 0.238 0.000 1.149 127 G CA 0.027 45.188 45.100 0.101 0.000 0.785 127 G HN 0.729 nan 8.290 nan 0.000 0.536 128 G N -1.590 107.356 108.800 0.243 0.000 2.661 128 G HA2 0.284 4.244 3.960 0.000 0.000 0.685 128 G HA3 0.284 4.244 3.960 0.000 0.000 0.685 128 G C 0.881 175.859 174.900 0.132 0.000 1.298 128 G CA 0.008 45.199 45.100 0.152 0.000 0.855 128 G HN 1.033 nan 8.290 nan 0.000 0.560 129 A N -0.299 122.462 122.820 -0.099 0.000 1.933 129 A HA 0.647 4.967 4.320 0.000 0.000 0.218 129 A C 1.601 179.182 177.584 -0.004 0.000 1.175 129 A CA 3.082 54.907 52.037 -0.353 0.000 0.628 129 A CB -0.357 18.412 19.000 -0.385 0.000 0.814 129 A HN 2.773 nan 8.150 nan 0.000 0.444 130 A N -2.313 120.610 122.820 0.171 0.000 2.569 130 A HA 0.581 4.901 4.320 0.000 0.000 0.292 130 A C -0.909 176.804 177.584 0.216 0.000 1.032 130 A CA -0.156 51.952 52.037 0.119 0.000 0.669 130 A CB 0.043 19.019 19.000 -0.041 0.000 1.290 130 A HN 1.464 nan 8.150 nan 0.000 0.422 131 F N -1.848 118.099 119.950 -0.006 0.000 2.713 131 F HA 0.958 5.485 4.527 0.000 0.000 0.311 131 F C -0.363 175.385 175.800 -0.087 0.000 1.141 131 F CA -0.468 57.500 58.000 -0.053 0.000 0.939 131 F CB 1.008 39.928 39.000 -0.133 0.000 1.325 131 F HN 1.694 nan 8.300 nan 0.000 0.453 132 A N 0.530 123.367 122.820 0.029 0.000 2.593 132 A HA 0.842 5.162 4.320 0.000 0.000 0.290 132 A C -2.469 174.976 177.584 -0.232 0.000 1.126 132 A CA -0.897 51.120 52.037 -0.034 0.000 0.695 132 A CB 1.234 20.268 19.000 0.058 0.000 1.290 132 A HN 0.820 nan 8.150 nan 0.000 0.414 133 Y N -0.448 119.892 120.300 0.067 0.000 2.468 133 Y HA 0.603 5.153 4.550 0.000 0.000 0.342 133 Y C 0.029 175.880 175.900 -0.081 0.000 1.021 133 Y CA -0.763 57.335 58.100 -0.003 0.000 1.079 133 Y CB 1.477 39.955 38.460 0.030 0.000 1.226 133 Y HN 0.539 nan 8.280 nan 0.000 0.460 134 L N 4.905 126.139 121.223 0.018 0.000 2.436 134 L HA 0.230 4.570 4.340 0.000 0.000 0.265 134 L C -1.306 175.419 176.870 -0.242 0.000 1.168 134 L CA -1.896 52.874 54.840 -0.116 0.000 0.815 134 L CB 0.379 42.363 42.059 -0.125 0.000 1.109 134 L HN 0.463 nan 8.230 nan 0.000 0.462 135 P HA -0.107 nan 4.420 nan 0.000 0.236 135 P C 0.098 177.056 177.300 -0.571 0.000 1.172 135 P CA 0.863 63.428 63.100 -0.891 0.000 0.759 135 P CB 0.005 30.805 31.700 -1.500 0.000 0.843 136 N N -0.703 117.798 118.700 -0.331 0.000 2.214 136 N HA 0.001 4.741 4.740 0.000 0.000 0.214 136 N C 0.184 175.613 175.510 -0.135 0.000 1.132 136 N CA -0.225 52.698 53.050 -0.211 0.000 0.856 136 N CB -0.239 38.157 38.487 -0.152 0.000 1.020 136 N HN 0.055 nan 8.380 nan 0.000 0.509 137 S N -0.601 115.020 115.700 -0.131 0.000 2.745 137 S HA 0.377 4.847 4.470 0.000 0.000 0.292 137 S C 1.070 175.611 174.600 -0.098 0.000 1.133 137 S CA -0.129 58.023 58.200 -0.079 0.000 0.998 137 S CB 1.306 64.498 63.200 -0.013 0.000 1.087 137 S HN 0.193 nan 8.310 nan 0.000 0.551 138 S N -0.006 115.634 115.700 -0.100 0.000 2.522 138 S HA 0.087 4.557 4.470 0.000 0.000 0.227 138 S C 1.035 175.559 174.600 -0.127 0.000 0.986 138 S CA -0.036 58.108 58.200 -0.093 0.000 0.929 138 S CB -0.482 62.669 63.200 -0.081 0.000 0.769 138 S HN 0.730 nan 8.310 nan 0.000 0.529 139 R N 1.802 122.163 120.500 -0.230 0.000 2.633 139 R HA 0.204 4.544 4.340 0.000 0.000 0.348 139 R C -0.336 175.885 176.300 -0.133 0.000 1.100 139 R CA -0.324 55.596 56.100 -0.300 0.000 1.068 139 R CB 0.342 30.138 30.300 -0.840 0.000 1.351 139 R HN 0.581 nan 8.270 nan 0.000 0.575 140 K N -0.211 120.150 120.400 -0.065 0.000 2.527 140 K HA 0.061 4.381 4.320 0.000 0.000 0.278 140 K C 0.841 177.525 176.600 0.140 0.000 0.981 140 K CA 0.889 57.150 56.287 -0.044 0.000 1.009 140 K CB 0.326 32.684 32.500 -0.238 0.000 0.895 140 K HN 0.171 nan 8.250 nan 0.000 0.493 141 G N 1.044 109.972 108.800 0.213 0.000 2.253 141 G HA2 -0.299 3.661 3.960 0.000 0.000 0.251 141 G HA3 -0.299 3.661 3.960 0.000 0.000 0.251 141 G C -0.373 174.522 174.900 -0.008 0.000 0.998 141 G CA 0.314 45.568 45.100 0.257 0.000 0.621 141 G HN 0.733 nan 8.290 nan 0.000 0.524 142 E N 1.108 121.347 120.200 0.065 0.000 2.313 142 E HA 0.522 4.872 4.350 0.000 0.000 0.276 142 E C 0.122 176.721 176.600 -0.002 0.000 1.031 142 E CA 0.401 56.809 56.400 0.012 0.000 0.857 142 E CB 1.255 31.144 29.700 0.314 0.000 1.040 142 E HN 0.567 nan 8.360 nan 0.000 0.408 143 S N 2.130 117.628 115.700 -0.337 0.000 2.547 143 S HA 0.596 5.066 4.470 0.000 0.000 0.281 143 S C -1.431 172.847 174.600 -0.536 0.000 1.118 143 S CA -1.026 56.995 58.200 -0.298 0.000 0.947 143 S CB 0.788 63.900 63.200 -0.147 0.000 1.053 143 S HN 0.460 nan 8.310 nan 0.000 0.482 144 W N 0.958 121.867 121.300 -0.652 0.000 2.844 144 W HA 0.689 5.349 4.660 0.000 0.000 0.340 144 W C -1.578 174.634 176.519 -0.511 0.000 1.093 144 W CA -0.654 56.447 57.345 -0.406 0.000 1.212 144 W CB 1.397 30.435 29.460 -0.703 0.000 1.422 144 W HN 0.673 nan 8.180 nan 0.000 0.515 145 Y N 2.572 123.194 120.300 0.537 0.000 2.391 145 Y HA 0.470 5.020 4.550 0.000 0.000 0.341 145 Y C -0.248 175.513 175.900 -0.232 0.000 0.965 145 Y CA -1.366 56.886 58.100 0.254 0.000 1.067 145 Y CB 1.238 39.837 38.460 0.230 0.000 1.199 145 Y HN 0.189 nan 8.280 nan 0.000 0.450 146 L N 5.018 125.979 121.223 -0.437 0.000 2.380 146 L HA 0.572 4.912 4.340 0.000 0.000 0.273 146 L C -0.928 175.831 176.870 -0.185 0.000 1.138 146 L CA 0.112 54.468 54.840 -0.807 0.000 0.832 146 L CB 0.018 41.726 42.059 -0.585 0.000 1.124 146 L HN 0.576 nan 8.230 nan 0.000 0.454 147 I N 5.342 125.803 120.570 -0.183 0.000 2.571 147 I HA 0.411 4.581 4.170 0.000 0.000 0.286 147 I C -1.215 174.898 176.117 -0.006 0.000 1.134 147 I CA -0.580 60.705 61.300 -0.025 0.000 1.052 147 I CB 1.716 39.694 38.000 -0.037 0.000 1.237 147 I HN 0.867 nan 8.210 nan 0.000 0.435 148 N N 4.614 123.337 118.700 0.038 0.000 3.179 148 N HA 0.333 5.073 4.740 0.000 0.000 0.250 148 N C -0.090 175.445 175.510 0.041 0.000 1.507 148 N CA -0.920 52.156 53.050 0.043 0.000 0.883 148 N CB 0.783 39.305 38.487 0.058 0.000 1.435 148 N HN 0.031 nan 8.380 nan 0.000 0.532 149 K N -0.282 120.139 120.400 0.035 0.000 2.152 149 K HA -0.063 4.258 4.320 0.000 0.000 0.206 149 K C 0.053 176.669 176.600 0.028 0.000 1.048 149 K CA 1.468 57.768 56.287 0.023 0.000 0.933 149 K CB -0.405 32.109 32.500 0.023 0.000 0.721 149 K HN 0.591 nan 8.250 nan 0.000 0.447 150 D N -1.196 119.238 120.400 0.057 0.000 2.323 150 D HA -0.080 4.560 4.640 0.000 0.000 0.209 150 D C -0.088 176.284 176.300 0.119 0.000 0.973 150 D CA 0.509 54.554 54.000 0.074 0.000 0.874 150 D CB 0.129 40.979 40.800 0.085 0.000 0.930 150 D HN 0.111 nan 8.370 nan 0.000 0.521 151 Y N 1.475 121.769 120.300 -0.011 0.000 2.445 151 Y HA 0.171 4.721 4.550 0.000 0.000 0.332 151 Y C 0.223 176.107 175.900 -0.027 0.000 1.037 151 Y CA -0.470 57.621 58.100 -0.015 0.000 1.296 151 Y CB 0.883 39.334 38.460 -0.014 0.000 1.099 151 Y HN -0.317 nan 8.280 nan 0.000 0.496 152 Q N 3.454 123.056 119.800 -0.330 0.000 2.219 152 Q HA 0.097 4.438 4.340 0.000 0.000 0.209 152 Q C 1.596 177.419 176.000 -0.295 0.000 0.854 152 Q CA 0.203 55.868 55.803 -0.229 0.000 0.960 152 Q CB 0.960 29.610 28.738 -0.145 0.000 1.116 152 Q HN 0.677 nan 8.270 nan 0.000 0.500 153 V N 1.571 121.155 119.914 -0.550 0.000 2.332 153 V HA -0.250 3.870 4.120 0.000 0.000 0.248 153 V C 1.588 177.586 176.094 -0.159 0.000 1.055 153 V CA 1.677 63.761 62.300 -0.359 0.000 1.038 153 V CB -0.340 31.218 31.823 -0.441 0.000 0.651 153 V HN 0.409 nan 8.190 nan 0.000 0.450 154 N N -0.148 118.508 118.700 -0.072 0.000 2.467 154 N HA -0.067 4.673 4.740 0.000 0.000 0.184 154 N C 1.694 177.103 175.510 -0.167 0.000 1.106 154 N CA 0.552 53.568 53.050 -0.057 0.000 0.892 154 N CB -0.042 38.493 38.487 0.080 0.000 0.969 154 N HN 0.537 nan 8.380 nan 0.000 0.454 155 K N 0.851 121.160 120.400 -0.151 0.000 2.167 155 K HA -0.008 4.312 4.320 0.000 0.000 0.203 155 K C 0.186 176.681 176.600 -0.175 0.000 1.052 155 K CA 0.939 57.126 56.287 -0.168 0.000 0.956 155 K CB 0.288 32.714 32.500 -0.124 0.000 0.735 155 K HN 0.123 nan 8.250 nan 0.000 0.451 156 T N 0.599 115.062 114.554 -0.152 0.000 3.514 156 T HA 0.344 4.694 4.350 0.000 0.000 0.259 156 T C -2.698 171.926 174.700 -0.125 0.000 1.466 156 T CA -1.841 60.179 62.100 -0.134 0.000 1.562 156 T CB 0.936 69.744 68.868 -0.100 0.000 0.924 156 T HN -0.037 nan 8.240 nan 0.000 0.678 157 P HA 0.510 nan 4.420 nan 0.000 0.271 157 P C 0.194 177.434 177.300 -0.101 0.000 1.216 157 P CA 0.329 63.347 63.100 -0.137 0.000 0.776 157 P CB 1.241 32.827 31.700 -0.190 0.000 0.881 158 G N 0.777 109.540 108.800 -0.062 0.000 2.698 158 G HA2 0.209 4.169 3.960 0.000 0.000 0.293 158 G HA3 0.209 4.169 3.960 0.000 0.000 0.293 158 G C -1.079 173.820 174.900 -0.002 0.000 1.437 158 G CA -0.448 44.631 45.100 -0.035 0.000 0.852 158 G HN 0.460 nan 8.290 nan 0.000 0.499 159 E N -0.022 120.187 120.200 0.014 0.000 2.529 159 E HA 0.312 4.662 4.350 0.000 0.000 0.259 159 E C 1.443 178.081 176.600 0.063 0.000 0.966 159 E CA 1.890 58.319 56.400 0.048 0.000 0.937 159 E CB 0.610 30.345 29.700 0.058 0.000 0.923 159 E HN 1.701 nan 8.360 nan 0.000 0.468 160 G N 3.951 112.804 108.800 0.088 0.000 2.241 160 G HA2 -0.329 3.631 3.960 0.000 0.000 0.244 160 G HA3 -0.329 3.631 3.960 0.000 0.000 0.244 160 G C 0.280 175.299 174.900 0.198 0.000 0.998 160 G CA 0.507 45.679 45.100 0.120 0.000 0.621 160 G HN 0.715 nan 8.290 nan 0.000 0.519 161 N N -0.931 117.860 118.700 0.152 0.000 2.476 161 N HA 0.529 5.269 4.740 0.000 0.000 0.276 161 N C 0.699 176.270 175.510 0.103 0.000 1.204 161 N CA -0.732 52.431 53.050 0.188 0.000 0.974 161 N CB 0.361 38.902 38.487 0.090 0.000 1.204 161 N HN 0.093 nan 8.380 nan 0.000 0.543 162 Y N -0.071 120.115 120.300 -0.190 0.000 2.421 162 Y HA 0.122 4.672 4.550 0.000 0.000 0.292 162 Y C 2.077 177.862 175.900 -0.192 0.000 1.136 162 Y CA 1.733 59.564 58.100 -0.448 0.000 1.255 162 Y CB -0.556 37.487 38.460 -0.694 0.000 0.991 162 Y HN 0.755 nan 8.280 nan 0.000 0.552 163 G N -0.218 108.496 108.800 -0.143 0.000 2.418 163 G HA2 -0.319 3.641 3.960 0.000 0.000 0.217 163 G HA3 -0.319 3.641 3.960 0.000 0.000 0.217 163 G C 1.739 176.535 174.900 -0.174 0.000 1.158 163 G CA 0.955 45.962 45.100 -0.153 0.000 0.771 163 G HN 0.317 nan 8.290 nan 0.000 0.545 164 R N 0.359 120.779 120.500 -0.133 0.000 2.073 164 R HA 0.045 4.385 4.340 0.000 0.000 0.229 164 R C 2.475 178.709 176.300 -0.110 0.000 1.120 164 R CA 1.884 57.923 56.100 -0.101 0.000 0.967 164 R CB -0.762 29.508 30.300 -0.051 0.000 0.862 164 R HN 0.451 nan 8.270 nan 0.000 0.436 165 Q N -0.745 118.957 119.800 -0.163 0.000 2.170 165 Q HA -0.116 4.224 4.340 0.000 0.000 0.203 165 Q C 1.328 177.208 176.000 -0.199 0.000 0.976 165 Q CA 1.965 57.677 55.803 -0.152 0.000 0.858 165 Q CB 0.017 28.683 28.738 -0.120 0.000 0.907 165 Q HN 0.399 nan 8.270 nan 0.000 0.433 166 T N 1.126 115.430 114.554 -0.417 0.000 2.746 166 T HA -0.142 4.208 4.350 0.000 0.000 0.267 166 T C 1.736 176.521 174.700 0.141 0.000 1.039 166 T CA 1.143 63.090 62.100 -0.255 0.000 1.142 166 T CB -0.169 68.547 68.868 -0.253 0.000 0.866 166 T HN 0.247 nan 8.240 nan 0.000 0.444 167 L N 0.554 121.854 121.223 0.128 0.000 2.017 167 L HA -0.135 4.205 4.340 0.000 0.000 0.208 167 L C 2.938 179.978 176.870 0.283 0.000 1.073 167 L CA 1.297 56.279 54.840 0.236 0.000 0.745 167 L CB -0.944 41.142 42.059 0.043 0.000 0.894 167 L HN 0.277 nan 8.230 nan 0.000 0.432 168 T N -2.279 112.399 114.554 0.206 0.000 2.746 168 T HA -0.273 4.077 4.350 0.000 0.000 0.267 168 T C 1.773 176.764 174.700 0.484 0.000 1.039 168 T CA 1.718 64.010 62.100 0.320 0.000 1.142 168 T CB -0.355 68.551 68.868 0.063 0.000 0.866 168 T HN 0.480 nan 8.240 nan 0.000 0.444 169 H N 1.047 120.251 119.070 0.222 0.000 2.321 169 H HA -0.054 4.502 4.556 0.000 0.000 0.300 169 H C 2.295 177.699 175.328 0.126 0.000 1.087 169 H CA 1.547 57.700 56.048 0.176 0.000 1.319 169 H CB 0.130 29.963 29.762 0.118 0.000 1.379 169 H HN 0.114 nan 8.280 nan 0.000 0.501 170 E N 0.500 120.958 120.200 0.430 0.000 2.106 170 E HA -0.123 4.227 4.350 0.000 0.000 0.192 170 E C 2.479 179.208 176.600 0.216 0.000 0.984 170 E CA 0.964 57.586 56.400 0.371 0.000 0.806 170 E CB -0.140 29.766 29.700 0.343 0.000 0.750 170 E HN 0.636 nan 8.360 nan 0.000 0.458 171 I N 0.713 121.413 120.570 0.217 0.000 2.394 171 I HA -0.165 4.005 4.170 0.000 0.000 0.251 171 I C 2.400 178.386 176.117 -0.218 0.000 1.136 171 I CA 1.109 62.434 61.300 0.041 0.000 1.425 171 I CB -0.462 37.590 38.000 0.087 0.000 1.079 171 I HN 0.103 nan 8.210 nan 0.000 0.425 172 G N 0.136 108.809 108.800 -0.212 0.000 2.440 172 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 172 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 172 G C 1.529 176.247 174.900 -0.304 0.000 1.154 172 G CA 0.729 45.541 45.100 -0.481 0.000 0.767 172 G HN 0.348 nan 8.290 nan 0.000 0.552 173 H N 0.868 119.846 119.070 -0.154 0.000 2.353 173 H HA -0.107 4.450 4.556 0.000 0.000 0.300 173 H C 3.038 178.298 175.328 -0.114 0.000 1.090 173 H CA 1.946 57.910 56.048 -0.140 0.000 1.327 173 H CB -0.841 28.864 29.762 -0.095 0.000 1.383 173 H HN 0.512 nan 8.280 nan 0.000 0.508 174 T N -0.745 113.845 114.554 0.060 0.000 2.881 174 T HA -0.081 4.269 4.350 0.000 0.000 0.270 174 T C 2.154 176.905 174.700 0.084 0.000 1.068 174 T CA 0.825 62.963 62.100 0.064 0.000 1.131 174 T CB -0.561 68.373 68.868 0.111 0.000 0.871 174 T HN 0.195 nan 8.240 nan 0.000 0.479 175 L N 0.360 121.605 121.223 0.037 0.000 2.492 175 L HA 0.332 4.672 4.340 0.000 0.000 0.223 175 L C 2.140 179.048 176.870 0.063 0.000 1.132 175 L CA 0.704 55.627 54.840 0.138 0.000 0.850 175 L CB -0.313 41.720 42.059 -0.043 0.000 0.966 175 L HN 0.661 nan 8.230 nan 0.000 0.454 176 G N -0.373 108.388 108.800 -0.065 0.000 2.183 176 G HA2 -0.171 3.789 3.960 0.000 0.000 0.168 176 G HA3 -0.171 3.789 3.960 0.000 0.000 0.168 176 G C 0.050 174.902 174.900 -0.080 0.000 1.008 176 G CA -0.645 44.398 45.100 -0.096 0.000 0.677 176 G HN 0.095 nan 8.290 nan 0.000 0.498 177 L N 1.795 122.969 121.223 -0.081 0.000 2.326 177 L HA 0.635 4.975 4.340 0.000 0.000 0.278 177 L C 0.700 177.552 176.870 -0.029 0.000 1.092 177 L CA -0.432 54.363 54.840 -0.075 0.000 0.810 177 L CB 1.500 43.491 42.059 -0.112 0.000 1.153 177 L HN 0.161 nan 8.230 nan 0.000 0.439 178 S N -0.197 115.479 115.700 -0.041 0.000 2.758 178 S HA 0.425 4.895 4.470 0.000 0.000 0.292 178 S C -0.388 174.173 174.600 -0.066 0.000 1.131 178 S CA -0.727 57.434 58.200 -0.066 0.000 0.997 178 S CB 0.957 64.104 63.200 -0.087 0.000 1.111 178 S HN 0.499 nan 8.310 nan 0.000 0.552 179 H N 0.764 119.804 119.070 -0.051 0.000 2.607 179 H HA 0.144 4.700 4.556 0.000 0.000 0.367 179 H C -1.586 173.612 175.328 -0.217 0.000 1.181 179 H CA -1.783 54.141 56.048 -0.207 0.000 1.402 179 H CB 0.245 29.642 29.762 -0.608 0.000 1.474 179 H HN 0.352 nan 8.280 nan 0.000 0.596 180 P HA -0.063 nan 4.420 nan 0.000 0.223 180 P C 0.056 177.397 177.300 0.069 0.000 1.144 180 P CA 1.136 64.334 63.100 0.163 0.000 0.783 180 P CB 0.471 32.323 31.700 0.253 0.000 0.771 181 G N -1.659 106.972 108.800 -0.281 0.000 2.684 181 G HA2 0.244 4.204 3.960 0.000 0.000 0.290 181 G HA3 0.244 4.204 3.960 0.000 0.000 0.290 181 G C -1.700 172.956 174.900 -0.406 0.000 1.425 181 G CA -0.471 44.508 45.100 -0.203 0.000 0.822 181 G HN -0.301 nan 8.290 nan 0.000 0.482 182 D N 1.477 121.802 120.400 -0.125 0.000 2.558 182 D HA 0.187 4.827 4.640 0.000 0.000 0.221 182 D C 0.318 176.661 176.300 0.071 0.000 1.143 182 D CA 0.331 54.289 54.000 -0.071 0.000 1.010 182 D CB 0.003 40.797 40.800 -0.010 0.000 1.068 182 D HN 0.315 nan 8.370 nan 0.000 0.511 190 P HA 0.422 nan 4.420 nan 0.000 0.274 190 P C -0.148 177.146 177.300 -0.010 0.000 1.237 190 P CA 0.024 63.170 63.100 0.077 0.000 0.793 190 P CB 1.057 32.873 31.700 0.193 0.000 0.977 191 T N -2.806 111.532 114.554 -0.359 0.000 2.778 191 T HA 0.161 4.511 4.350 0.000 0.000 0.293 191 T C 0.701 174.505 174.700 -1.493 0.000 1.144 191 T CA -0.627 60.945 62.100 -0.880 0.000 1.010 191 T CB 0.576 69.184 68.868 -0.433 0.000 1.325 191 T HN 0.394 nan 8.240 nan 0.000 0.515 192 Y N 0.813 120.014 120.300 -1.831 0.000 2.384 192 Y HA -0.076 4.474 4.550 0.000 0.000 0.289 192 Y C 2.715 178.173 175.900 -0.737 0.000 1.152 192 Y CA 1.713 58.869 58.100 -1.574 0.000 1.258 192 Y CB 0.003 37.915 38.460 -0.913 0.000 0.979 192 Y HN 0.630 nan 8.280 nan 0.000 0.549 193 R N 0.762 120.921 120.500 -0.569 0.000 2.159 193 R HA -0.171 4.169 4.340 0.000 0.000 0.237 193 R C 0.581 176.645 176.300 -0.393 0.000 1.131 193 R CA 1.896 57.749 56.100 -0.412 0.000 0.982 193 R CB -0.461 29.691 30.300 -0.248 0.000 0.868 193 R HN 0.478 nan 8.270 nan 0.000 0.453 194 D N 0.519 120.693 120.400 -0.377 0.000 2.340 194 D HA 0.073 4.713 4.640 0.000 0.000 0.220 194 D C 0.112 176.329 176.300 -0.138 0.000 1.039 194 D CA 0.241 54.125 54.000 -0.193 0.000 0.866 194 D CB 0.338 41.094 40.800 -0.074 0.000 0.913 194 D HN 0.238 nan 8.370 nan 0.000 0.523 195 A N 0.601 123.232 122.820 -0.316 0.000 2.462 195 A HA 0.167 4.487 4.320 0.000 0.000 0.243 195 A C 1.592 179.026 177.584 -0.250 0.000 1.076 195 A CA -0.321 51.574 52.037 -0.236 0.000 0.773 195 A CB 0.867 19.549 19.000 -0.530 0.000 1.010 195 A HN -0.007 nan 8.150 nan 0.000 0.493 196 V N 1.406 121.228 119.914 -0.153 0.000 2.488 196 V HA -0.031 4.089 4.120 0.000 0.000 0.246 196 V C 0.624 176.575 176.094 -0.238 0.000 1.046 196 V CA 2.049 64.284 62.300 -0.108 0.000 1.053 196 V CB -1.536 30.318 31.823 0.051 0.000 0.679 196 V HN 0.876 nan 8.190 nan 0.000 0.458 197 Y N -3.359 116.658 120.300 -0.471 0.000 2.605 197 Y HA 0.819 5.369 4.550 0.000 0.000 0.343 197 Y C 0.908 176.594 175.900 -0.357 0.000 1.036 197 Y CA -1.042 56.666 58.100 -0.653 0.000 1.065 197 Y CB 1.077 38.746 38.460 -1.318 0.000 1.288 197 Y HN -0.166 nan 8.280 nan 0.000 0.481 198 A N 0.610 123.308 122.820 -0.204 0.000 1.902 198 A HA -0.123 4.197 4.320 0.000 0.000 0.217 198 A C 1.265 178.809 177.584 -0.067 0.000 1.181 198 A CA 1.876 53.853 52.037 -0.099 0.000 0.623 198 A CB -0.808 18.157 19.000 -0.059 0.000 0.818 198 A HN 0.850 nan 8.150 nan 0.000 0.443 199 E N 0.738 120.857 120.200 -0.134 0.000 2.438 199 E HA 0.016 4.366 4.350 0.000 0.000 0.192 199 E C -0.136 176.354 176.600 -0.183 0.000 1.110 199 E CA 0.156 56.322 56.400 -0.389 0.000 0.893 199 E CB -0.225 29.069 29.700 -0.676 0.000 0.990 199 E HN 0.445 nan 8.360 nan 0.000 0.490 200 D N 1.532 121.743 120.400 -0.315 0.000 2.608 200 D HA 0.000 4.640 4.640 0.000 0.000 0.224 200 D C -0.643 175.872 176.300 0.358 0.000 1.123 200 D CA 0.012 53.940 54.000 -0.120 0.000 1.030 200 D CB -0.393 40.218 40.800 -0.315 0.000 1.093 200 D HN 0.098 nan 8.370 nan 0.000 0.497 201 T N -1.652 113.117 114.554 0.358 0.000 2.868 201 T HA 0.357 4.707 4.350 0.000 0.000 0.306 201 T C 0.825 175.731 174.700 0.343 0.000 1.224 201 T CA -1.153 61.154 62.100 0.345 0.000 1.012 201 T CB 1.149 70.154 68.868 0.228 0.000 1.221 201 T HN 0.267 nan 8.240 nan 0.000 0.499 202 R N 0.675 121.331 120.500 0.259 0.000 2.386 202 R HA 0.433 4.773 4.340 0.000 0.000 0.216 202 R C 1.268 177.727 176.300 0.266 0.000 1.119 202 R CA 0.422 56.689 56.100 0.279 0.000 1.158 202 R CB -0.684 29.795 30.300 0.299 0.000 1.057 202 R HN 0.594 nan 8.270 nan 0.000 0.489 203 A N -0.026 122.903 122.820 0.182 0.000 2.147 203 A HA 0.128 4.448 4.320 0.000 0.000 0.211 203 A C 0.794 178.359 177.584 -0.031 0.000 1.160 203 A CA 0.113 52.184 52.037 0.057 0.000 0.781 203 A CB -0.095 18.723 19.000 -0.303 0.000 0.842 203 A HN 0.451 nan 8.150 nan 0.000 0.475 204 Y N -1.472 118.992 120.300 0.274 0.000 2.581 204 Y HA 0.367 4.917 4.550 0.000 0.000 0.271 204 Y C 0.967 177.037 175.900 0.283 0.000 1.100 204 Y CA 0.535 58.832 58.100 0.328 0.000 1.281 204 Y CB 0.614 39.268 38.460 0.323 0.000 1.237 204 Y HN 0.195 nan 8.280 nan 0.000 0.514 205 S N -0.129 115.821 115.700 0.417 0.000 2.572 205 S HA 0.322 4.792 4.470 0.000 0.000 0.274 205 S C 0.383 175.162 174.600 0.298 0.000 1.150 205 S CA -0.556 57.840 58.200 0.327 0.000 0.944 205 S CB 1.285 64.690 63.200 0.341 0.000 1.071 205 S HN 0.148 nan 8.310 nan 0.000 0.479 206 V N 3.613 123.679 119.914 0.254 0.000 3.305 206 V HA 0.086 4.206 4.120 0.000 0.000 0.269 206 V C 1.408 177.742 176.094 0.398 0.000 1.157 206 V CA 0.820 63.293 62.300 0.289 0.000 1.157 206 V CB -0.715 31.233 31.823 0.209 0.000 0.772 206 V HN 0.812 nan 8.190 nan 0.000 0.498 207 M N 0.645 120.426 119.600 0.303 0.000 2.595 207 M HA 0.247 4.727 4.480 0.000 0.000 0.248 207 M C 1.211 177.773 176.300 0.436 0.000 1.119 207 M CA 0.492 55.941 55.300 0.249 0.000 1.079 207 M CB -0.681 31.969 32.600 0.082 0.000 1.472 207 M HN 0.518 nan 8.290 nan 0.000 0.501 208 S N -0.290 115.627 115.700 0.360 0.000 2.580 208 S HA 0.131 4.601 4.470 0.000 0.000 0.274 208 S C 0.562 175.274 174.600 0.187 0.000 1.329 208 S CA -0.306 58.045 58.200 0.252 0.000 1.036 208 S CB 0.791 64.127 63.200 0.228 0.000 0.919 208 S HN 0.280 nan 8.310 nan 0.000 0.515 209 Y N 1.701 121.644 120.300 -0.594 0.000 2.500 209 Y HA 0.297 4.847 4.550 0.000 0.000 0.270 209 Y C 0.228 175.643 175.900 -0.808 0.000 1.134 209 Y CA -1.252 56.283 58.100 -0.942 0.000 1.293 209 Y CB -0.167 37.220 38.460 -1.789 0.000 1.063 209 Y HN 0.599 nan 8.280 nan 0.000 0.534 210 W N 0.384 121.791 121.300 0.179 0.000 2.449 210 W HA 0.472 5.132 4.660 0.000 0.000 0.331 210 W C 0.662 177.212 176.519 0.051 0.000 1.119 210 W CA -1.160 56.234 57.345 0.082 0.000 1.240 210 W CB 0.633 30.154 29.460 0.101 0.000 1.251 210 W HN -0.271 nan 8.180 nan 0.000 0.576 211 S N 1.194 117.024 115.700 0.217 0.000 2.593 211 S HA -0.027 4.443 4.470 0.000 0.000 0.269 211 S C 1.242 175.809 174.600 -0.056 0.000 1.334 211 S CA -0.230 58.002 58.200 0.053 0.000 1.015 211 S CB 1.202 64.397 63.200 -0.008 0.000 0.912 211 S HN 0.652 nan 8.310 nan 0.000 0.541 212 E N 2.155 122.242 120.200 -0.188 0.000 2.333 212 E HA -0.259 4.091 4.350 0.000 0.000 0.198 212 E C 1.559 177.969 176.600 -0.317 0.000 1.007 212 E CA 1.460 57.657 56.400 -0.339 0.000 0.845 212 E CB -0.567 28.617 29.700 -0.860 0.000 0.766 212 E HN 0.969 nan 8.360 nan 0.000 0.507 213 K N 0.982 121.224 120.400 -0.264 0.000 2.209 213 K HA -0.087 4.233 4.320 0.000 0.000 0.204 213 K C 1.667 178.131 176.600 -0.225 0.000 1.048 213 K CA 1.254 57.412 56.287 -0.216 0.000 0.940 213 K CB -0.204 32.198 32.500 -0.163 0.000 0.729 213 K HN -0.052 nan 8.250 nan 0.000 0.451 214 N N 0.906 119.420 118.700 -0.309 0.000 2.289 214 N HA -0.094 4.647 4.740 0.000 0.000 0.184 214 N C 0.994 176.256 175.510 -0.413 0.000 1.016 214 N CA 1.883 54.621 53.050 -0.520 0.000 0.872 214 N CB -0.042 37.797 38.487 -1.081 0.000 0.973 214 N HN 0.571 nan 8.380 nan 0.000 0.433 215 T N -3.673 110.738 114.554 -0.239 0.000 3.092 215 T HA 0.419 4.769 4.350 0.000 0.000 0.258 215 T C 1.253 175.930 174.700 -0.039 0.000 1.031 215 T CA 0.324 62.378 62.100 -0.076 0.000 0.925 215 T CB 0.780 69.716 68.868 0.114 0.000 1.036 215 T HN 0.236 nan 8.240 nan 0.000 0.544 216 G N 0.952 109.700 108.800 -0.087 0.000 2.195 216 G HA2 -0.247 3.713 3.960 0.000 0.000 0.246 216 G HA3 -0.247 3.713 3.960 0.000 0.000 0.246 216 G C -0.057 174.831 174.900 -0.020 0.000 0.984 216 G CA -0.265 44.813 45.100 -0.036 0.000 0.633 216 G HN 0.596 nan 8.290 nan 0.000 0.525 217 Q N -0.423 119.315 119.800 -0.105 0.000 2.394 217 Q HA 0.607 4.947 4.340 0.000 0.000 0.248 217 Q C 0.154 176.015 176.000 -0.232 0.000 0.992 217 Q CA 0.010 55.723 55.803 -0.149 0.000 0.888 217 Q CB 1.862 30.377 28.738 -0.373 0.000 1.257 217 Q HN 0.305 nan 8.270 nan 0.000 0.462 218 V N 3.557 123.418 119.914 -0.088 0.000 2.380 218 V HA 0.226 4.346 4.120 0.000 0.000 0.286 218 V C -0.573 175.633 176.094 0.186 0.000 1.015 218 V CA -0.287 61.991 62.300 -0.036 0.000 0.834 218 V CB 0.696 32.518 31.823 -0.001 0.000 1.009 218 V HN 0.738 nan 8.190 nan 0.000 0.428 219 F N 1.809 121.704 119.950 -0.092 0.000 2.500 219 F HA 0.355 4.882 4.527 0.000 0.000 0.285 219 F C 1.263 177.001 175.800 -0.103 0.000 1.088 219 F CA 0.565 58.499 58.000 -0.110 0.000 1.432 219 F CB 0.312 39.234 39.000 -0.131 0.000 1.131 219 F HN 0.533 nan 8.300 nan 0.000 0.582 220 T N -0.645 113.966 114.554 0.096 0.000 2.665 220 T HA 0.453 4.803 4.350 0.000 0.000 0.303 220 T C -1.473 173.224 174.700 -0.006 0.000 1.334 220 T CA -0.776 61.338 62.100 0.024 0.000 1.011 220 T CB 1.779 70.650 68.868 0.005 0.000 1.573 220 T HN 0.078 nan 8.240 nan 0.000 0.492 221 K N 0.315 120.709 120.400 -0.010 0.000 2.280 221 K HA 0.731 5.051 4.320 0.000 0.000 0.234 221 K C -0.403 176.187 176.600 -0.016 0.000 1.028 221 K CA -0.817 55.461 56.287 -0.016 0.000 0.882 221 K CB 0.702 33.195 32.500 -0.012 0.000 1.194 221 K HN 0.453 nan 8.250 nan 0.000 0.458 222 T N 0.388 114.932 114.554 -0.016 0.000 2.946 222 T HA 0.185 4.535 4.350 0.000 0.000 0.312 222 T C 1.188 175.884 174.700 -0.006 0.000 1.066 222 T CA 1.533 63.625 62.100 -0.013 0.000 1.138 222 T CB 0.180 69.040 68.868 -0.013 0.000 1.014 222 T HN 0.950 nan 8.240 nan 0.000 0.544 223 G N 2.634 111.433 108.800 -0.001 0.000 2.299 223 G HA2 -0.199 3.761 3.960 0.000 0.000 0.237 223 G HA3 -0.199 3.761 3.960 0.000 0.000 0.237 223 G C -0.084 174.823 174.900 0.011 0.000 1.027 223 G CA 0.040 45.142 45.100 0.004 0.000 0.619 223 G HN 0.699 nan 8.290 nan 0.000 0.513 224 E N 0.241 120.446 120.200 0.009 0.000 2.207 224 E HA 0.566 4.916 4.350 0.000 0.000 0.270 224 E C 0.049 176.656 176.600 0.012 0.000 0.927 224 E CA -0.321 56.088 56.400 0.016 0.000 0.799 224 E CB 1.887 31.593 29.700 0.010 0.000 1.172 224 E HN 0.478 nan 8.360 nan 0.000 0.404 225 G N 0.490 109.315 108.800 0.042 0.000 2.530 225 G HA2 0.602 4.562 3.960 0.000 0.000 0.316 225 G HA3 0.602 4.562 3.960 0.000 0.000 0.316 225 G C -1.231 173.657 174.900 -0.021 0.000 1.298 225 G CA -0.527 44.591 45.100 0.031 0.000 0.948 225 G HN 0.472 nan 8.290 nan 0.000 0.486 226 A N 2.067 124.719 122.820 -0.280 0.000 2.353 226 A HA 0.800 5.121 4.320 0.000 0.000 0.299 226 A C -1.640 175.704 177.584 -0.400 0.000 1.089 226 A CA -0.597 51.336 52.037 -0.174 0.000 0.736 226 A CB 0.941 19.894 19.000 -0.079 0.000 1.195 226 A HN 0.659 nan 8.150 nan 0.000 0.447 227 Y N 0.924 121.295 120.300 0.118 0.000 2.477 227 Y HA 0.609 5.159 4.550 0.000 0.000 0.347 227 Y C 0.644 176.584 175.900 0.067 0.000 0.981 227 Y CA -0.594 57.593 58.100 0.144 0.000 1.033 227 Y CB 2.159 40.738 38.460 0.198 0.000 1.245 227 Y HN 0.887 nan 8.280 nan 0.000 0.455 228 A N 1.257 124.190 122.820 0.187 0.000 2.520 228 A HA 0.272 4.592 4.320 0.000 0.000 0.245 228 A C 0.743 178.334 177.584 0.011 0.000 1.072 228 A CA 0.143 52.213 52.037 0.055 0.000 0.761 228 A CB 0.116 19.138 19.000 0.038 0.000 1.004 228 A HN 0.890 nan 8.150 nan 0.000 0.499 229 S N 1.101 116.752 115.700 -0.080 0.000 2.446 229 S HA 0.288 4.758 4.470 0.000 0.000 0.225 229 S C 0.997 175.365 174.600 -0.386 0.000 1.016 229 S CA 0.830 58.941 58.200 -0.148 0.000 0.943 229 S CB -0.043 63.126 63.200 -0.053 0.000 0.786 229 S HN 1.108 nan 8.310 nan 0.000 0.508 230 A N 1.428 123.853 122.820 -0.657 0.000 2.387 230 A HA 0.738 5.058 4.320 0.000 0.000 0.303 230 A C -2.964 174.252 177.584 -0.613 0.000 1.145 230 A CA -2.173 49.323 52.037 -0.902 0.000 0.801 230 A CB 0.188 18.073 19.000 -1.859 0.000 1.342 230 A HN -0.005 nan 8.150 nan 0.000 0.440 231 P HA 0.157 nan 4.420 nan 0.000 0.261 231 P C -0.530 176.625 177.300 -0.242 0.000 1.173 231 P CA 0.594 63.342 63.100 -0.586 0.000 0.760 231 P CB 0.235 31.416 31.700 -0.865 0.000 0.783 232 L N 2.892 124.073 121.223 -0.070 0.000 2.657 232 L HA 0.233 4.573 4.340 0.000 0.000 0.240 232 L C 1.956 178.881 176.870 0.092 0.000 1.151 232 L CA -0.859 54.008 54.840 0.045 0.000 0.831 232 L CB -0.114 42.022 42.059 0.128 0.000 1.539 232 L HN 0.265 nan 8.230 nan 0.000 0.511 233 L N 0.664 121.961 121.223 0.123 0.000 2.010 233 L HA -0.281 4.059 4.340 0.000 0.000 0.219 233 L C 1.862 178.836 176.870 0.173 0.000 1.077 233 L CA 2.153 57.068 54.840 0.124 0.000 0.773 233 L CB -0.621 41.492 42.059 0.090 0.000 0.892 233 L HN 0.609 nan 8.230 nan 0.000 0.436 234 D N -0.725 119.824 120.400 0.248 0.000 2.183 234 D HA -0.129 4.511 4.640 0.000 0.000 0.203 234 D C 1.827 178.243 176.300 0.193 0.000 0.969 234 D CA 1.140 55.281 54.000 0.234 0.000 0.842 234 D CB -0.272 40.711 40.800 0.305 0.000 0.957 234 D HN 0.475 nan 8.370 nan 0.000 0.484 235 D N 0.507 121.025 120.400 0.196 0.000 2.117 235 D HA -0.078 4.562 4.640 0.000 0.000 0.198 235 D C 2.328 178.757 176.300 0.216 0.000 0.982 235 D CA 0.428 54.566 54.000 0.229 0.000 0.828 235 D CB -0.072 40.852 40.800 0.206 0.000 0.967 235 D HN 0.277 nan 8.370 nan 0.000 0.464 236 I N 1.574 122.213 120.570 0.115 0.000 2.163 236 I HA -0.268 3.902 4.170 0.000 0.000 0.243 236 I C 2.617 178.755 176.117 0.035 0.000 1.085 236 I CA 1.151 62.480 61.300 0.049 0.000 1.347 236 I CB -0.298 37.707 38.000 0.008 0.000 1.044 236 I HN -0.079 nan 8.210 nan 0.000 0.408 237 A N 0.690 123.548 122.820 0.063 0.000 1.933 237 A HA -0.142 4.178 4.320 0.000 0.000 0.218 237 A C 2.532 180.141 177.584 0.043 0.000 1.175 237 A CA 1.852 53.918 52.037 0.048 0.000 0.628 237 A CB -0.772 18.272 19.000 0.073 0.000 0.814 237 A HN 0.449 nan 8.150 nan 0.000 0.444 238 A N -0.932 121.933 122.820 0.075 0.000 1.898 238 A HA 0.011 4.331 4.320 0.000 0.000 0.216 238 A C 2.297 179.898 177.584 0.028 0.000 1.181 238 A CA 1.699 53.767 52.037 0.052 0.000 0.620 238 A CB -0.956 18.094 19.000 0.084 0.000 0.819 238 A HN 0.720 nan 8.150 nan 0.000 0.442 239 V N -0.093 119.883 119.914 0.103 0.000 2.667 239 V HA -0.201 3.919 4.120 0.000 0.000 0.252 239 V C 2.290 178.420 176.094 0.060 0.000 1.065 239 V CA 2.204 64.573 62.300 0.114 0.000 1.083 239 V CB -0.531 31.483 31.823 0.320 0.000 0.692 239 V HN 0.693 nan 8.190 nan 0.000 0.468 240 Q N -0.401 119.408 119.800 0.016 0.000 2.230 240 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 240 Q C 2.215 178.196 176.000 -0.031 0.000 0.963 240 Q CA 1.345 57.133 55.803 -0.025 0.000 0.866 240 Q CB -0.147 28.529 28.738 -0.104 0.000 0.931 240 Q HN 0.583 nan 8.270 nan 0.000 0.452 241 K N 1.058 121.430 120.400 -0.047 0.000 2.148 241 K HA -0.112 4.208 4.320 0.000 0.000 0.204 241 K C 1.825 178.350 176.600 -0.125 0.000 1.050 241 K CA 0.756 57.006 56.287 -0.061 0.000 0.942 241 K CB 0.121 32.589 32.500 -0.052 0.000 0.724 241 K HN 0.170 nan 8.250 nan 0.000 0.446 242 L N -0.632 120.446 121.223 -0.241 0.000 2.102 242 L HA -0.082 4.259 4.340 0.000 0.000 0.202 242 L C 1.302 177.830 176.870 -0.568 0.000 1.076 242 L CA 0.897 55.423 54.840 -0.525 0.000 0.761 242 L CB -0.087 41.421 42.059 -0.918 0.000 0.921 242 L HN 0.162 nan 8.230 nan 0.000 0.444 243 Y N -0.593 119.723 120.300 0.027 0.000 2.500 243 Y HA 0.500 5.050 4.550 0.000 0.000 0.246 243 Y C 1.010 176.920 175.900 0.016 0.000 1.146 243 Y CA -0.275 57.841 58.100 0.027 0.000 1.230 243 Y CB 0.253 38.727 38.460 0.024 0.000 1.214 243 Y HN 0.112 nan 8.280 nan 0.000 0.526 244 G N 0.925 109.788 108.800 0.104 0.000 2.705 244 G HA2 0.170 4.130 3.960 0.000 0.000 0.686 244 G HA3 0.170 4.130 3.960 0.000 0.000 0.686 244 G C -0.354 174.575 174.900 0.048 0.000 1.285 244 G CA -0.847 44.297 45.100 0.074 0.000 0.800 244 G HN 0.562 nan 8.290 nan 0.000 0.611 245 A N 0.907 123.745 122.820 0.030 0.000 2.388 245 A HA 0.639 4.959 4.320 0.000 0.000 0.257 245 A C 0.667 178.322 177.584 0.118 0.000 1.095 245 A CA 0.211 52.233 52.037 -0.024 0.000 0.791 245 A CB 0.705 19.738 19.000 0.056 0.000 1.029 245 A HN 1.498 nan 8.150 nan 0.000 0.489 246 N N 2.402 121.187 118.700 0.142 0.000 2.645 246 N HA 0.246 4.986 4.740 0.000 0.000 0.233 246 N C 0.261 176.077 175.510 0.510 0.000 1.058 246 N CA -0.244 52.968 53.050 0.271 0.000 0.942 246 N CB 0.111 38.728 38.487 0.217 0.000 1.210 246 N HN 0.578 nan 8.380 nan 0.000 0.512 247 L N 1.535 122.983 121.223 0.376 0.000 2.610 247 L HA 0.078 4.418 4.340 0.000 0.000 0.232 247 L C 1.556 178.530 176.870 0.174 0.000 1.149 247 L CA 0.451 55.468 54.840 0.295 0.000 0.872 247 L CB 0.034 42.212 42.059 0.199 0.000 0.992 247 L HN 0.427 nan 8.230 nan 0.000 0.447 248 E N -0.376 119.933 120.200 0.181 0.000 2.285 248 E HA -0.013 4.337 4.350 0.000 0.000 0.194 248 E C 0.552 177.223 176.600 0.119 0.000 0.997 248 E CA 0.334 56.807 56.400 0.121 0.000 0.845 248 E CB -0.104 29.662 29.700 0.110 0.000 0.782 248 E HN 0.328 nan 8.360 nan 0.000 0.491 249 T N 2.122 116.789 114.554 0.189 0.000 2.817 249 T HA 0.096 4.446 4.350 0.000 0.000 0.295 249 T C 0.398 175.138 174.700 0.068 0.000 0.958 249 T CA -0.119 62.089 62.100 0.181 0.000 1.157 249 T CB 0.291 69.374 68.868 0.360 0.000 0.898 249 T HN 0.149 nan 8.240 nan 0.000 0.536 250 R N 0.993 121.519 120.500 0.043 0.000 3.405 250 R HA -0.249 4.091 4.340 0.000 0.000 0.258 250 R C 1.229 177.502 176.300 -0.045 0.000 1.030 250 R CA 0.407 56.497 56.100 -0.017 0.000 0.691 250 R CB -1.856 28.434 30.300 -0.016 0.000 1.093 250 R HN 0.797 nan 8.270 nan 0.000 0.448 251 A N 0.434 123.238 122.820 -0.026 0.000 2.209 251 A HA -0.087 4.233 4.320 0.000 0.000 0.212 251 A C 0.838 178.400 177.584 -0.036 0.000 1.158 251 A CA 1.153 53.170 52.037 -0.034 0.000 0.742 251 A CB -0.134 18.863 19.000 -0.005 0.000 0.790 251 A HN 0.592 nan 8.150 nan 0.000 0.472 252 D N -0.870 119.505 120.400 -0.041 0.000 2.549 252 D HA 0.295 4.935 4.640 0.000 0.000 0.270 252 D C -1.064 175.202 176.300 -0.056 0.000 1.181 252 D CA -1.076 52.898 54.000 -0.042 0.000 1.070 252 D CB -0.230 40.546 40.800 -0.040 0.000 1.154 252 D HN -0.085 nan 8.370 nan 0.000 0.602 253 D N -0.372 119.995 120.400 -0.054 0.000 2.487 253 D HA 0.244 4.884 4.640 0.000 0.000 0.243 253 D C -0.305 175.933 176.300 -0.102 0.000 1.154 253 D CA 0.593 54.556 54.000 -0.062 0.000 0.876 253 D CB 0.212 40.980 40.800 -0.053 0.000 1.161 253 D HN 0.223 nan 8.370 nan 0.000 0.478 254 T N 0.890 115.372 114.554 -0.120 0.000 2.893 254 T HA 0.522 4.872 4.350 0.000 0.000 0.293 254 T C -0.240 174.287 174.700 -0.289 0.000 1.027 254 T CA -0.778 61.169 62.100 -0.254 0.000 0.988 254 T CB 1.783 70.448 68.868 -0.338 0.000 1.043 254 T HN -0.020 nan 8.240 nan 0.000 0.461 255 V N 2.929 122.596 119.914 -0.412 0.000 2.495 255 V HA 0.533 4.653 4.120 0.000 0.000 0.298 255 V C -1.324 174.448 176.094 -0.537 0.000 1.031 255 V CA -0.878 61.232 62.300 -0.317 0.000 0.871 255 V CB 0.987 32.691 31.823 -0.198 0.000 0.988 255 V HN 0.818 nan 8.190 nan 0.000 0.432 256 Y N 2.231 122.386 120.300 -0.242 0.000 2.468 256 Y HA 0.831 5.381 4.550 0.000 0.000 0.342 256 Y C 0.939 176.723 175.900 -0.194 0.000 1.021 256 Y CA 0.617 58.546 58.100 -0.284 0.000 1.079 256 Y CB 2.050 40.279 38.460 -0.384 0.000 1.226 256 Y HN 0.963 nan 8.280 nan 0.000 0.460 257 G N 1.170 110.000 108.800 0.050 0.000 2.662 257 G HA2 -0.240 3.720 3.960 0.000 0.000 0.236 257 G HA3 -0.240 3.720 3.960 0.000 0.000 0.236 257 G C -0.788 174.040 174.900 -0.120 0.000 1.212 257 G CA -0.781 44.372 45.100 0.088 0.000 0.968 257 G HN 0.421 nan 8.290 nan 0.000 0.576 258 F N 2.855 122.802 119.950 -0.004 0.000 2.459 258 F HA 0.417 4.944 4.527 0.000 0.000 0.346 258 F C 1.650 177.397 175.800 -0.088 0.000 1.128 258 F CA 0.837 58.799 58.000 -0.064 0.000 1.268 258 F CB 0.527 39.468 39.000 -0.099 0.000 1.161 258 F HN 0.544 nan 8.300 nan 0.000 0.583 259 N N 0.140 118.887 118.700 0.079 0.000 2.708 259 N HA -0.232 4.508 4.740 0.000 0.000 0.249 259 N C -0.067 175.400 175.510 -0.073 0.000 1.097 259 N CA 0.726 53.773 53.050 -0.004 0.000 0.710 259 N CB -1.332 37.153 38.487 -0.004 0.000 1.032 259 N HN 0.486 nan 8.380 nan 0.000 0.551 260 S N 0.110 115.748 115.700 -0.105 0.000 2.563 260 S HA 0.224 4.694 4.470 0.000 0.000 0.284 260 S C 1.411 175.891 174.600 -0.200 0.000 1.331 260 S CA 0.873 58.963 58.200 -0.183 0.000 1.047 260 S CB 0.619 63.706 63.200 -0.188 0.000 0.859 260 S HN 0.426 nan 8.310 nan 0.000 0.514 261 T N 1.220 115.606 114.554 -0.281 0.000 3.170 261 T HA 0.453 4.804 4.350 0.000 0.000 0.288 261 T C 1.082 175.606 174.700 -0.294 0.000 0.992 261 T CA 0.136 62.091 62.100 -0.241 0.000 0.909 261 T CB 0.172 68.915 68.868 -0.209 0.000 1.133 261 T HN 0.590 nan 8.240 nan 0.000 0.530 262 A N 1.689 124.272 122.820 -0.394 0.000 2.119 262 A HA 0.270 4.590 4.320 0.000 0.000 0.216 262 A C 1.173 178.644 177.584 -0.189 0.000 1.152 262 A CA 0.732 52.539 52.037 -0.382 0.000 0.708 262 A CB -0.714 17.955 19.000 -0.552 0.000 0.805 262 A HN 0.590 nan 8.150 nan 0.000 0.460 263 D N -1.325 118.968 120.400 -0.177 0.000 2.723 263 D HA -0.133 4.507 4.640 0.000 0.000 0.236 263 D C -0.463 175.740 176.300 -0.161 0.000 1.138 263 D CA 0.722 54.640 54.000 -0.137 0.000 0.676 263 D CB -0.682 40.061 40.800 -0.096 0.000 1.069 263 D HN 0.377 nan 8.370 nan 0.000 0.430 264 R N 0.115 120.466 120.500 -0.248 0.000 2.538 264 R HA 0.210 4.550 4.340 0.000 0.000 0.292 264 R C 0.921 176.902 176.300 -0.533 0.000 1.008 264 R CA -0.180 55.625 56.100 -0.491 0.000 0.896 264 R CB 1.449 31.243 30.300 -0.842 0.000 1.187 264 R HN 0.100 nan 8.270 nan 0.000 0.440 265 D N 2.478 122.635 120.400 -0.406 0.000 2.182 265 D HA -0.208 4.432 4.640 0.000 0.000 0.201 265 D C 1.333 177.518 176.300 -0.191 0.000 0.986 265 D CA 1.489 55.357 54.000 -0.220 0.000 0.847 265 D CB -0.324 40.428 40.800 -0.080 0.000 0.942 265 D HN 0.577 nan 8.370 nan 0.000 0.467 266 F N -1.752 118.113 119.950 -0.142 0.000 2.748 266 F HA 0.195 4.722 4.527 0.000 0.000 0.299 266 F C 1.213 176.918 175.800 -0.158 0.000 1.154 266 F CA -0.227 57.686 58.000 -0.145 0.000 1.446 266 F CB -0.673 38.196 39.000 -0.219 0.000 1.112 266 F HN -0.189 nan 8.300 nan 0.000 0.584 267 Y N 0.292 120.350 120.300 -0.403 0.000 2.449 267 Y HA 0.310 4.860 4.550 0.000 0.000 0.254 267 Y C 1.153 176.901 175.900 -0.254 0.000 1.140 267 Y CA -0.973 56.838 58.100 -0.482 0.000 1.272 267 Y CB -0.287 37.900 38.460 -0.455 0.000 1.114 267 Y HN 0.098 nan 8.280 nan 0.000 0.525 268 S N 0.788 116.457 115.700 -0.051 0.000 2.541 268 S HA 0.803 5.273 4.470 0.000 0.000 0.283 268 S C -0.382 174.157 174.600 -0.103 0.000 1.196 268 S CA -0.372 57.775 58.200 -0.087 0.000 1.062 268 S CB 0.662 63.792 63.200 -0.116 0.000 1.009 268 S HN 0.209 nan 8.310 nan 0.000 0.502 269 A N 2.772 125.428 122.820 -0.274 0.000 2.393 269 A HA 0.682 5.002 4.320 0.000 0.000 0.306 269 A C 0.457 177.695 177.584 -0.575 0.000 1.050 269 A CA -0.319 51.397 52.037 -0.535 0.000 0.724 269 A CB 1.415 19.782 19.000 -1.056 0.000 1.248 269 A HN 1.037 nan 8.150 nan 0.000 0.424 270 T N -2.337 112.044 114.554 -0.289 0.000 3.087 270 T HA 0.442 4.792 4.350 0.000 0.000 0.283 270 T C 0.372 175.152 174.700 0.134 0.000 0.956 270 T CA 0.565 62.651 62.100 -0.024 0.000 0.894 270 T CB -0.146 68.715 68.868 -0.013 0.000 1.160 270 T HN 1.147 nan 8.240 nan 0.000 0.532 271 S N 0.639 116.412 115.700 0.121 0.000 2.564 271 S HA 0.529 4.999 4.470 0.000 0.000 0.274 271 S C 1.059 175.800 174.600 0.235 0.000 1.124 271 S CA 0.121 58.425 58.200 0.174 0.000 0.869 271 S CB 1.868 65.130 63.200 0.102 0.000 1.105 271 S HN 0.347 nan 8.310 nan 0.000 0.472 272 S N 1.467 117.288 115.700 0.203 0.000 2.474 272 S HA -0.085 4.386 4.470 0.000 0.000 0.235 272 S C 1.453 176.301 174.600 0.414 0.000 0.997 272 S CA 1.498 59.867 58.200 0.282 0.000 0.949 272 S CB -0.944 62.358 63.200 0.171 0.000 0.766 272 S HN 0.960 nan 8.310 nan 0.000 0.517 273 T N -1.734 112.980 114.554 0.267 0.000 3.107 273 T HA 0.180 4.530 4.350 0.000 0.000 0.249 273 T C -0.050 174.777 174.700 0.212 0.000 1.096 273 T CA -0.421 61.803 62.100 0.207 0.000 1.012 273 T CB -0.412 68.527 68.868 0.118 0.000 0.977 273 T HN 0.119 nan 8.240 nan 0.000 0.527 274 D N 2.618 123.186 120.400 0.280 0.000 2.472 274 D HA 0.164 4.804 4.640 0.000 0.000 0.237 274 D C -0.031 176.389 176.300 0.199 0.000 1.141 274 D CA 0.456 54.584 54.000 0.213 0.000 0.875 274 D CB 0.676 41.575 40.800 0.166 0.000 1.192 274 D HN 0.382 nan 8.370 nan 0.000 0.450 275 K N 2.289 122.742 120.400 0.088 0.000 2.347 275 K HA 0.342 4.662 4.320 0.000 0.000 0.262 275 K C -0.422 176.167 176.600 -0.018 0.000 1.052 275 K CA -0.482 55.801 56.287 -0.007 0.000 0.946 275 K CB 0.913 33.393 32.500 -0.033 0.000 1.220 275 K HN 0.212 nan 8.250 nan 0.000 0.450 276 L N 4.698 125.896 121.223 -0.043 0.000 2.312 276 L HA 0.510 4.850 4.340 0.000 0.000 0.281 276 L C -0.040 176.667 176.870 -0.271 0.000 1.070 276 L CA -0.601 54.232 54.840 -0.012 0.000 0.805 276 L CB 0.642 42.765 42.059 0.105 0.000 1.174 276 L HN 0.492 nan 8.230 nan 0.000 0.434 277 I N 4.902 125.365 120.570 -0.178 0.000 2.563 277 I HA 0.340 4.510 4.170 0.000 0.000 0.281 277 I C -0.999 175.093 176.117 -0.041 0.000 1.110 277 I CA -0.297 60.799 61.300 -0.339 0.000 1.073 277 I CB 0.993 38.740 38.000 -0.422 0.000 1.215 277 I HN 0.434 nan 8.210 nan 0.000 0.460 278 F N 2.770 122.715 119.950 -0.007 0.000 2.713 278 F HA 0.737 5.264 4.527 0.000 0.000 0.311 278 F C -1.062 174.799 175.800 0.103 0.000 1.141 278 F CA -1.292 56.748 58.000 0.067 0.000 0.939 278 F CB 1.568 40.716 39.000 0.246 0.000 1.325 278 F HN 0.090 nan 8.300 nan 0.000 0.453 279 S N 1.147 117.136 115.700 0.482 0.000 2.519 279 S HA 0.709 5.179 4.470 0.000 0.000 0.309 279 S C -1.326 173.571 174.600 0.494 0.000 1.100 279 S CA -0.559 57.837 58.200 0.327 0.000 1.059 279 S CB 1.213 64.500 63.200 0.144 0.000 1.008 279 S HN 0.675 nan 8.310 nan 0.000 0.478 280 V N 6.547 126.663 119.914 0.338 0.000 2.470 280 V HA 0.312 4.432 4.120 0.000 0.000 0.276 280 V C -0.095 176.078 176.094 0.131 0.000 1.040 280 V CA -0.336 61.997 62.300 0.056 0.000 1.008 280 V CB 0.472 32.100 31.823 -0.325 0.000 0.990 280 V HN 0.834 nan 8.190 nan 0.000 0.477 281 W N 6.306 127.628 121.300 0.036 0.000 2.600 281 W HA 0.548 5.208 4.660 0.000 0.000 0.325 281 W C -1.417 175.138 176.519 0.060 0.000 1.034 281 W CA -0.618 56.772 57.345 0.075 0.000 1.226 281 W CB 1.792 31.345 29.460 0.154 0.000 1.379 281 W HN 0.596 nan 8.180 nan 0.000 0.466 282 D N 2.721 122.503 120.400 -1.030 0.000 2.947 282 D HA 0.253 4.893 4.640 0.000 0.000 0.224 282 D C 0.543 176.323 176.300 -0.866 0.000 1.230 282 D CA -0.296 53.291 54.000 -0.687 0.000 0.871 282 D CB 2.285 42.902 40.800 -0.306 0.000 1.671 282 D HN 0.608 nan 8.370 nan 0.000 0.507 283 G N 1.231 109.733 108.800 -0.496 0.000 2.623 283 G HA2 0.438 4.398 3.960 0.000 0.000 0.214 283 G HA3 0.438 4.398 3.960 0.000 0.000 0.214 283 G C 0.702 175.497 174.900 -0.175 0.000 1.138 283 G CA 0.684 45.604 45.100 -0.300 0.000 0.794 283 G HN 0.727 nan 8.290 nan 0.000 0.535 284 G N -2.759 105.951 108.800 -0.150 0.000 2.320 284 G HA2 0.588 4.548 3.960 0.000 0.000 0.297 284 G HA3 0.588 4.548 3.960 0.000 0.000 0.297 284 G C -0.109 174.753 174.900 -0.064 0.000 1.344 284 G CA 0.342 45.389 45.100 -0.088 0.000 0.851 284 G HN 1.688 nan 8.290 nan 0.000 0.567 285 G N -0.648 108.127 108.800 -0.042 0.000 2.631 285 G HA2 0.292 4.252 3.960 0.000 0.000 0.504 285 G HA3 0.292 4.252 3.960 0.000 0.000 0.504 285 G C -0.496 174.390 174.900 -0.025 0.000 1.306 285 G CA 0.243 45.324 45.100 -0.031 0.000 0.897 285 G HN 1.805 nan 8.290 nan 0.000 0.520 286 N N 1.244 119.932 118.700 -0.019 0.000 2.462 286 N HA 0.474 5.215 4.740 0.000 0.000 0.242 286 N C -0.810 174.692 175.510 -0.013 0.000 1.010 286 N CA -0.350 52.694 53.050 -0.010 0.000 0.939 286 N CB 0.555 39.039 38.487 -0.004 0.000 1.127 286 N HN 0.500 nan 8.380 nan 0.000 0.509 287 D N 1.210 121.609 120.400 -0.001 0.000 2.269 287 D HA 0.290 4.930 4.640 0.000 0.000 0.244 287 D C -0.416 175.899 176.300 0.024 0.000 0.992 287 D CA -0.344 53.666 54.000 0.018 0.000 0.894 287 D CB 1.987 42.823 40.800 0.060 0.000 1.248 287 D HN 0.372 nan 8.370 nan 0.000 0.468 288 T N 0.202 114.771 114.554 0.026 0.000 2.893 288 T HA 0.507 4.857 4.350 0.000 0.000 0.293 288 T C -1.150 173.545 174.700 -0.009 0.000 1.027 288 T CA -0.732 61.369 62.100 0.002 0.000 0.988 288 T CB 0.748 69.597 68.868 -0.030 0.000 1.043 288 T HN 0.205 nan 8.240 nan 0.000 0.461 289 L N 4.409 125.584 121.223 -0.081 0.000 2.283 289 L HA 0.422 4.762 4.340 0.000 0.000 0.281 289 L C -0.232 176.363 176.870 -0.459 0.000 1.033 289 L CA -0.827 53.838 54.840 -0.292 0.000 0.848 289 L CB 1.045 42.960 42.059 -0.240 0.000 1.226 289 L HN 0.635 nan 8.230 nan 0.000 0.429 290 D N 3.480 123.631 120.400 -0.415 0.000 2.396 290 D HA 0.204 4.845 4.640 0.000 0.000 0.225 290 D C -0.380 175.852 176.300 -0.114 0.000 1.121 290 D CA -0.220 53.657 54.000 -0.204 0.000 0.853 290 D CB 0.727 41.496 40.800 -0.053 0.000 1.043 290 D HN 0.179 nan 8.370 nan 0.000 0.500 291 F N 1.522 121.650 119.950 0.297 0.000 2.850 291 F HA 0.091 4.618 4.527 0.000 0.000 0.329 291 F C 2.113 178.016 175.800 0.172 0.000 1.182 291 F CA -0.495 57.770 58.000 0.441 0.000 1.270 291 F CB -0.074 39.203 39.000 0.462 0.000 0.979 291 F HN 0.275 nan 8.300 nan 0.000 0.506 292 S N -1.070 114.668 115.700 0.064 0.000 2.447 292 S HA -0.075 4.395 4.470 0.000 0.000 0.233 292 S C 2.225 176.528 174.600 -0.494 0.000 1.006 292 S CA 1.087 59.190 58.200 -0.163 0.000 0.957 292 S CB -0.604 62.496 63.200 -0.167 0.000 0.773 292 S HN 0.402 nan 8.310 nan 0.000 0.507 293 G N 0.032 108.015 108.800 -1.361 0.000 2.744 293 G HA2 0.220 4.180 3.960 0.000 0.000 0.211 293 G HA3 0.220 4.180 3.960 0.000 0.000 0.211 293 G C 0.024 174.445 174.900 -0.799 0.000 1.143 293 G CA -0.198 43.883 45.100 -1.698 0.000 0.788 293 G HN 0.429 nan 8.290 nan 0.000 0.534 294 F N 0.604 120.446 119.950 -0.181 0.000 2.379 294 F HA 0.382 4.909 4.527 0.000 0.000 0.332 294 F C 1.474 177.257 175.800 -0.027 0.000 1.096 294 F CA -0.958 57.053 58.000 0.020 0.000 1.105 294 F CB 2.061 41.133 39.000 0.120 0.000 1.189 294 F HN 0.008 nan 8.300 nan 0.000 0.515 295 S N -0.442 115.383 115.700 0.209 0.000 2.523 295 S HA 0.193 4.663 4.470 0.000 0.000 0.217 295 S C 0.230 174.866 174.600 0.060 0.000 0.996 295 S CA -0.442 57.811 58.200 0.089 0.000 0.921 295 S CB -0.243 62.989 63.200 0.054 0.000 0.829 295 S HN 0.616 nan 8.310 nan 0.000 0.495 296 Q N 2.409 122.246 119.800 0.062 0.000 2.382 296 Q HA 0.426 4.766 4.340 0.000 0.000 0.229 296 Q C -0.529 175.451 176.000 -0.033 0.000 1.006 296 Q CA -0.406 55.389 55.803 -0.014 0.000 0.916 296 Q CB 0.237 28.931 28.738 -0.072 0.000 1.235 296 Q HN 0.196 nan 8.270 nan 0.000 0.512 297 N N 1.922 120.584 118.700 -0.062 0.000 2.468 297 N HA 0.045 4.785 4.740 0.000 0.000 0.265 297 N C -0.738 174.700 175.510 -0.121 0.000 1.199 297 N CA 0.171 53.173 53.050 -0.081 0.000 0.928 297 N CB 0.538 38.969 38.487 -0.093 0.000 1.059 297 N HN 0.413 nan 8.380 nan 0.000 0.467 298 Q N 1.284 121.014 119.800 -0.116 0.000 2.416 298 Q HA 0.529 4.870 4.340 0.000 0.000 0.279 298 Q C -0.677 175.190 176.000 -0.221 0.000 1.101 298 Q CA -0.853 54.854 55.803 -0.159 0.000 0.830 298 Q CB 2.440 31.122 28.738 -0.092 0.000 1.402 298 Q HN 0.279 nan 8.270 nan 0.000 0.445 299 K N 1.690 121.902 120.400 -0.313 0.000 2.640 299 K HA 0.488 4.808 4.320 0.000 0.000 0.245 299 K C -1.216 175.253 176.600 -0.218 0.000 0.962 299 K CA -0.167 55.776 56.287 -0.573 0.000 0.896 299 K CB 1.278 32.910 32.500 -1.446 0.000 1.147 299 K HN 0.449 nan 8.250 nan 0.000 0.445 300 I N 2.177 122.765 120.570 0.029 0.000 2.354 300 I HA 0.246 4.416 4.170 0.000 0.000 0.292 300 I C -0.340 175.982 176.117 0.341 0.000 0.989 300 I CA -0.838 60.609 61.300 0.245 0.000 1.188 300 I CB 1.285 39.449 38.000 0.275 0.000 1.342 300 I HN 0.449 nan 8.210 nan 0.000 0.457 301 N N 6.783 125.713 118.700 0.384 0.000 2.407 301 N HA 0.380 5.120 4.740 0.000 0.000 0.277 301 N C -0.075 175.546 175.510 0.185 0.000 0.995 301 N CA -0.451 52.773 53.050 0.290 0.000 0.903 301 N CB 1.883 40.508 38.487 0.230 0.000 1.218 301 N HN 0.596 nan 8.380 nan 0.000 0.487 302 L N 1.578 122.894 121.223 0.155 0.000 2.611 302 L HA 0.163 4.503 4.340 0.000 0.000 0.229 302 L C 0.364 177.284 176.870 0.084 0.000 1.137 302 L CA 0.214 55.122 54.840 0.114 0.000 0.901 302 L CB -0.192 41.935 42.059 0.112 0.000 1.098 302 L HN 0.391 nan 8.230 nan 0.000 0.456 303 T N 1.442 116.045 114.554 0.082 0.000 2.870 303 T HA 0.332 4.682 4.350 0.000 0.000 0.300 303 T C 0.671 175.400 174.700 0.048 0.000 0.989 303 T CA -0.431 61.708 62.100 0.065 0.000 1.139 303 T CB 1.297 70.199 68.868 0.057 0.000 0.920 303 T HN 0.287 nan 8.240 nan 0.000 0.537 304 A N 2.587 125.436 122.820 0.048 0.000 2.546 304 A HA 0.491 4.811 4.320 0.000 0.000 0.243 304 A C 1.620 179.229 177.584 0.043 0.000 1.063 304 A CA 0.212 52.274 52.037 0.042 0.000 0.757 304 A CB -0.799 18.233 19.000 0.055 0.000 0.991 304 A HN 1.642 nan 8.150 nan 0.000 0.503 305 G N 1.840 110.650 108.800 0.017 0.000 2.162 305 G HA2 -0.197 3.763 3.960 0.000 0.000 0.260 305 G HA3 -0.197 3.763 3.960 0.000 0.000 0.260 305 G C 0.424 175.305 174.900 -0.031 0.000 0.976 305 G CA 0.491 45.595 45.100 0.007 0.000 0.655 305 G HN 1.202 nan 8.290 nan 0.000 0.533 306 S N -0.629 115.040 115.700 -0.052 0.000 2.690 306 S HA 0.849 5.319 4.470 0.000 0.000 0.291 306 S C -0.363 174.127 174.600 -0.183 0.000 1.138 306 S CA -0.517 57.678 58.200 -0.009 0.000 1.013 306 S CB 1.271 64.496 63.200 0.042 0.000 1.053 306 S HN 0.270 nan 8.310 nan 0.000 0.539 307 F N 0.838 120.741 119.950 -0.079 0.000 2.470 307 F HA 0.590 5.117 4.527 0.000 0.000 0.329 307 F C 0.771 176.558 175.800 -0.021 0.000 1.072 307 F CA -0.396 57.476 58.000 -0.212 0.000 0.989 307 F CB 1.736 40.290 39.000 -0.744 0.000 1.193 307 F HN 0.380 nan 8.300 nan 0.000 0.481 308 S N 0.133 115.966 115.700 0.223 0.000 2.599 308 S HA 0.459 4.929 4.470 0.000 0.000 0.294 308 S C -1.756 172.956 174.600 0.186 0.000 1.094 308 S CA -0.908 57.500 58.200 0.347 0.000 0.931 308 S CB 1.684 65.001 63.200 0.194 0.000 1.093 308 S HN 0.355 nan 8.310 nan 0.000 0.488 309 D N 1.916 122.399 120.400 0.137 0.000 2.427 309 D HA 0.506 5.146 4.640 0.000 0.000 0.226 309 D C -0.845 175.328 176.300 -0.211 0.000 1.076 309 D CA -0.064 53.921 54.000 -0.025 0.000 0.849 309 D CB 1.252 42.030 40.800 -0.037 0.000 1.052 309 D HN 0.109 nan 8.370 nan 0.000 0.515 310 V N 0.642 120.349 119.914 -0.345 0.000 2.680 310 V HA 0.646 4.766 4.120 0.000 0.000 0.309 310 V C 1.157 176.825 176.094 -0.711 0.000 1.052 310 V CA -0.745 61.205 62.300 -0.583 0.000 0.908 310 V CB 1.818 33.093 31.823 -0.913 0.000 1.001 310 V HN 0.785 nan 8.190 nan 0.000 0.431 311 G N 2.750 110.931 108.800 -1.032 0.000 2.283 311 G HA2 0.065 4.025 3.960 0.000 0.000 0.280 311 G HA3 0.065 4.025 3.960 0.000 0.000 0.280 311 G C 1.154 175.646 174.900 -0.681 0.000 1.029 311 G CA 0.858 45.015 45.100 -1.571 0.000 0.840 311 G HN 2.399 nan 8.290 nan 0.000 0.505 312 G N -2.356 106.203 108.800 -0.401 0.000 2.176 312 G HA2 -0.209 3.751 3.960 0.000 0.000 0.253 312 G HA3 -0.209 3.751 3.960 0.000 0.000 0.253 312 G C 0.332 175.132 174.900 -0.168 0.000 0.979 312 G CA 1.162 46.130 45.100 -0.221 0.000 0.641 312 G HN 1.069 nan 8.290 nan 0.000 0.530 313 M N 0.614 120.092 119.600 -0.202 0.000 2.762 313 M HA 0.661 5.141 4.480 0.000 0.000 0.306 313 M C 0.505 176.777 176.300 -0.047 0.000 1.223 313 M CA -0.190 55.056 55.300 -0.090 0.000 0.896 313 M CB 2.143 34.673 32.600 -0.117 0.000 1.684 313 M HN 0.353 nan 8.290 nan 0.000 0.491 314 T N -2.389 112.213 114.554 0.081 0.000 2.863 314 T HA 0.629 4.979 4.350 0.000 0.000 0.285 314 T C 0.642 175.474 174.700 0.220 0.000 1.009 314 T CA -0.242 61.937 62.100 0.133 0.000 0.989 314 T CB 1.496 70.452 68.868 0.147 0.000 1.004 314 T HN 1.084 nan 8.240 nan 0.000 0.455 315 G N 2.978 111.882 108.800 0.174 0.000 2.283 315 G HA2 -0.324 3.636 3.960 0.000 0.000 0.280 315 G HA3 -0.324 3.636 3.960 0.000 0.000 0.280 315 G C 0.712 175.702 174.900 0.150 0.000 1.029 315 G CA 0.435 45.509 45.100 -0.044 0.000 0.840 315 G HN 1.103 nan 8.290 nan 0.000 0.505 316 N N -1.290 117.436 118.700 0.044 0.000 2.325 316 N HA 0.132 4.872 4.740 0.000 0.000 0.182 316 N C 0.360 175.668 175.510 -0.336 0.000 1.088 316 N CA 0.631 53.526 53.050 -0.258 0.000 0.879 316 N CB 0.663 38.814 38.487 -0.561 0.000 0.983 316 N HN 0.371 nan 8.380 nan 0.000 0.471 317 V N 1.208 120.968 119.914 -0.257 0.000 2.604 317 V HA 0.586 4.706 4.120 0.000 0.000 0.305 317 V C -0.386 175.592 176.094 -0.194 0.000 1.043 317 V CA -0.657 61.418 62.300 -0.376 0.000 0.888 317 V CB 1.767 33.325 31.823 -0.441 0.000 0.995 317 V HN 0.486 nan 8.190 nan 0.000 0.429 318 S N 4.574 120.144 115.700 -0.216 0.000 2.607 318 S HA 0.785 5.255 4.470 0.000 0.000 0.273 318 S C -1.183 173.339 174.600 -0.129 0.000 1.148 318 S CA -0.833 57.155 58.200 -0.353 0.000 0.833 318 S CB 1.960 64.621 63.200 -0.898 0.000 1.130 318 S HN 0.454 nan 8.310 nan 0.000 0.470 319 I N 1.643 122.128 120.570 -0.141 0.000 2.406 319 I HA 0.587 4.757 4.170 0.000 0.000 0.290 319 I C 0.642 176.751 176.117 -0.013 0.000 0.999 319 I CA -0.954 60.323 61.300 -0.038 0.000 1.124 319 I CB 1.682 39.667 38.000 -0.024 0.000 1.289 319 I HN 0.975 nan 8.210 nan 0.000 0.441 320 A N 6.043 128.915 122.820 0.088 0.000 2.466 320 A HA 0.187 4.507 4.320 0.000 0.000 0.238 320 A C 0.169 177.856 177.584 0.172 0.000 1.074 320 A CA -0.122 52.018 52.037 0.171 0.000 0.774 320 A CB 0.193 19.418 19.000 0.374 0.000 1.015 320 A HN 0.755 nan 8.150 nan 0.000 0.498 321 Q N -0.406 119.496 119.800 0.170 0.000 2.361 321 Q HA 0.353 4.693 4.340 0.000 0.000 0.276 321 Q C 1.184 177.317 176.000 0.221 0.000 1.022 321 Q CA 1.194 57.091 55.803 0.156 0.000 0.898 321 Q CB 0.489 29.307 28.738 0.133 0.000 1.246 321 Q HN 1.593 nan 8.270 nan 0.000 0.410 322 G N 1.152 110.050 108.800 0.162 0.000 2.159 322 G HA2 -0.234 3.726 3.960 0.000 0.000 0.256 322 G HA3 -0.234 3.726 3.960 0.000 0.000 0.256 322 G C -0.141 174.820 174.900 0.102 0.000 0.977 322 G CA 0.046 45.245 45.100 0.165 0.000 0.652 322 G HN 0.452 nan 8.290 nan 0.000 0.531 323 V N 0.852 120.800 119.914 0.056 0.000 2.459 323 V HA 0.703 4.823 4.120 0.000 0.000 0.295 323 V C 0.255 176.323 176.094 -0.043 0.000 1.029 323 V CA -0.185 62.074 62.300 -0.070 0.000 0.874 323 V CB 1.980 33.733 31.823 -0.116 0.000 0.985 323 V HN 0.250 nan 8.190 nan 0.000 0.438 324 T N 6.199 120.715 114.554 -0.064 0.000 2.788 324 T HA 0.537 4.888 4.350 0.000 0.000 0.296 324 T C -0.386 174.292 174.700 -0.037 0.000 1.009 324 T CA -0.253 61.831 62.100 -0.027 0.000 0.949 324 T CB 0.457 69.319 68.868 -0.009 0.000 0.946 324 T HN 0.267 nan 8.240 nan 0.000 0.453 325 I N 3.654 124.212 120.570 -0.021 0.000 2.336 325 I HA 0.344 4.514 4.170 0.000 0.000 0.292 325 I C 0.967 177.096 176.117 0.019 0.000 0.991 325 I CA -0.674 60.618 61.300 -0.014 0.000 1.227 325 I CB 1.572 39.558 38.000 -0.023 0.000 1.366 325 I HN 0.590 nan 8.210 nan 0.000 0.466 326 E N 3.763 123.977 120.200 0.022 0.000 2.086 326 E HA 0.034 4.384 4.350 0.000 0.000 0.190 326 E C -0.107 176.525 176.600 0.054 0.000 0.975 326 E CA 1.035 57.458 56.400 0.038 0.000 0.813 326 E CB 0.205 29.923 29.700 0.031 0.000 0.768 326 E HN 0.550 nan 8.360 nan 0.000 0.457 327 N N -0.365 118.363 118.700 0.047 0.000 2.328 327 N HA 0.662 5.402 4.740 0.000 0.000 0.299 327 N C -1.161 174.378 175.510 0.048 0.000 1.179 327 N CA -0.592 52.492 53.050 0.056 0.000 0.793 327 N CB 2.177 40.688 38.487 0.042 0.000 1.366 327 N HN 0.033 nan 8.380 nan 0.000 0.493 328 A N 0.704 123.565 122.820 0.067 0.000 2.520 328 A HA 0.723 5.043 4.320 0.000 0.000 0.298 328 A C -1.218 176.411 177.584 0.075 0.000 1.051 328 A CA -0.612 51.465 52.037 0.066 0.000 0.690 328 A CB 1.008 20.086 19.000 0.130 0.000 1.281 328 A HN 0.585 nan 8.150 nan 0.000 0.402 329 I N 2.289 122.891 120.570 0.054 0.000 2.418 329 I HA 0.510 4.680 4.170 0.000 0.000 0.287 329 I C 0.935 177.135 176.117 0.138 0.000 1.008 329 I CA -0.606 60.731 61.300 0.063 0.000 1.104 329 I CB 2.045 40.044 38.000 -0.001 0.000 1.264 329 I HN 0.791 nan 8.210 nan 0.000 0.438 330 G N 3.546 112.428 108.800 0.136 0.000 2.535 330 G HA2 0.622 4.582 3.960 0.000 0.000 0.282 330 G HA3 0.622 4.582 3.960 0.000 0.000 0.282 330 G C 0.120 175.096 174.900 0.127 0.000 1.350 330 G CA -0.142 45.056 45.100 0.162 0.000 1.039 330 G HN 0.717 nan 8.290 nan 0.000 0.509 331 G N -1.763 107.110 108.800 0.121 0.000 2.990 331 G HA2 0.411 4.371 3.960 0.000 0.000 0.208 331 G HA3 0.411 4.371 3.960 0.000 0.000 0.208 331 G C 1.176 176.093 174.900 0.028 0.000 1.334 331 G CA 0.758 45.901 45.100 0.073 0.000 1.024 331 G HN 1.107 nan 8.290 nan 0.000 0.574 332 S N -1.174 114.532 115.700 0.011 0.000 2.603 332 S HA 0.270 4.740 4.470 0.000 0.000 0.220 332 S C 1.176 175.776 174.600 0.000 0.000 0.967 332 S CA 0.396 58.593 58.200 -0.005 0.000 0.920 332 S CB -0.193 62.996 63.200 -0.018 0.000 0.773 332 S HN 0.846 nan 8.310 nan 0.000 0.529 333 G N 1.246 110.053 108.800 0.012 0.000 2.537 333 G HA2 0.409 4.369 3.960 0.000 0.000 0.297 333 G HA3 0.409 4.369 3.960 0.000 0.000 0.297 333 G C -0.579 174.311 174.900 -0.016 0.000 1.310 333 G CA -0.983 44.114 45.100 -0.004 0.000 1.027 333 G HN 0.325 nan 8.290 nan 0.000 0.505 334 N N 1.830 120.511 118.700 -0.032 0.000 2.439 334 N HA 0.184 4.924 4.740 0.000 0.000 0.243 334 N C -0.816 174.659 175.510 -0.058 0.000 1.088 334 N CA 0.058 53.083 53.050 -0.042 0.000 0.940 334 N CB 1.057 39.517 38.487 -0.045 0.000 1.180 334 N HN 0.397 nan 8.380 nan 0.000 0.505 335 D N 1.347 121.718 120.400 -0.048 0.000 2.326 335 D HA 0.455 5.096 4.640 0.000 0.000 0.248 335 D C 0.323 176.578 176.300 -0.075 0.000 1.001 335 D CA -0.414 53.548 54.000 -0.063 0.000 0.961 335 D CB 1.958 42.750 40.800 -0.013 0.000 1.183 335 D HN 0.163 nan 8.370 nan 0.000 0.502 336 L N 0.887 122.040 121.223 -0.116 0.000 2.341 336 L HA 0.431 4.772 4.340 0.000 0.000 0.278 336 L C -1.023 175.833 176.870 -0.024 0.000 1.005 336 L CA -0.874 53.907 54.840 -0.099 0.000 0.818 336 L CB 1.302 43.236 42.059 -0.208 0.000 1.259 336 L HN 0.040 nan 8.230 nan 0.000 0.418 337 L N 5.033 126.290 121.223 0.056 0.000 2.372 337 L HA 0.538 4.878 4.340 0.000 0.000 0.274 337 L C -0.463 176.513 176.870 0.175 0.000 0.988 337 L CA 0.073 54.988 54.840 0.125 0.000 0.833 337 L CB 1.842 43.982 42.059 0.135 0.000 1.236 337 L HN 0.408 nan 8.230 nan 0.000 0.410 338 I N 2.521 123.214 120.570 0.205 0.000 2.355 338 I HA 0.547 4.717 4.170 0.000 0.000 0.288 338 I C 0.836 177.084 176.117 0.218 0.000 0.999 338 I CA -0.378 61.059 61.300 0.230 0.000 1.163 338 I CB 1.668 39.779 38.000 0.185 0.000 1.316 338 I HN 0.684 nan 8.210 nan 0.000 0.454 339 G N 4.574 113.517 108.800 0.239 0.000 2.525 339 G HA2 0.426 4.386 3.960 0.000 0.000 0.287 339 G HA3 0.426 4.386 3.960 0.000 0.000 0.287 339 G C -0.489 174.517 174.900 0.177 0.000 1.350 339 G CA -0.395 44.814 45.100 0.182 0.000 1.039 339 G HN 0.714 nan 8.290 nan 0.000 0.513 340 N N -2.154 116.627 118.700 0.136 0.000 3.100 340 N HA 0.280 5.020 4.740 0.000 0.000 0.344 340 N C 0.057 175.633 175.510 0.110 0.000 1.413 340 N CA -0.699 52.424 53.050 0.122 0.000 0.752 340 N CB 0.482 39.025 38.487 0.093 0.000 1.519 340 N HN 0.179 nan 8.380 nan 0.000 0.620 341 D N -0.744 119.714 120.400 0.096 0.000 2.309 341 D HA 0.086 4.726 4.640 0.000 0.000 0.212 341 D C 0.369 176.711 176.300 0.070 0.000 0.968 341 D CA 0.737 54.788 54.000 0.085 0.000 0.882 341 D CB -0.405 40.441 40.800 0.077 0.000 0.918 341 D HN 0.640 nan 8.370 nan 0.000 0.503 342 A N 0.252 123.111 122.820 0.066 0.000 2.257 342 A HA 0.641 4.961 4.320 0.000 0.000 0.289 342 A C 0.141 177.760 177.584 0.058 0.000 1.095 342 A CA -0.193 51.877 52.037 0.055 0.000 0.836 342 A CB 0.536 19.564 19.000 0.047 0.000 1.111 342 A HN 0.105 nan 8.150 nan 0.000 0.497 343 A N 1.230 124.081 122.820 0.051 0.000 2.444 343 A HA 0.452 4.773 4.320 0.000 0.000 0.273 343 A C 0.057 177.678 177.584 0.062 0.000 1.136 343 A CA -0.240 51.829 52.037 0.053 0.000 0.799 343 A CB -0.862 18.164 19.000 0.044 0.000 1.081 343 A HN 0.820 nan 8.150 nan 0.000 0.509 344 N N 0.599 119.344 118.700 0.075 0.000 2.384 344 N HA 0.571 5.311 4.740 0.000 0.000 0.301 344 N C -1.240 174.337 175.510 0.112 0.000 1.133 344 N CA -0.789 52.314 53.050 0.089 0.000 0.853 344 N CB 2.244 40.791 38.487 0.100 0.000 1.241 344 N HN 0.273 nan 8.380 nan 0.000 0.502 345 V N 2.251 122.241 119.914 0.126 0.000 2.334 345 V HA 0.368 4.488 4.120 0.000 0.000 0.281 345 V C -0.665 175.542 176.094 0.188 0.000 1.016 345 V CA -0.556 61.852 62.300 0.181 0.000 0.832 345 V CB 0.456 32.378 31.823 0.165 0.000 0.999 345 V HN 0.456 nan 8.190 nan 0.000 0.439 346 L N 5.843 127.213 121.223 0.244 0.000 2.325 346 L HA 0.621 4.961 4.340 0.000 0.000 0.281 346 L C -0.219 176.832 176.870 0.302 0.000 1.004 346 L CA -0.593 54.385 54.840 0.229 0.000 0.823 346 L CB 1.763 43.947 42.059 0.209 0.000 1.236 346 L HN 0.486 nan 8.230 nan 0.000 0.415 347 K N 1.921 122.453 120.400 0.220 0.000 2.394 347 K HA 0.360 4.680 4.320 0.000 0.000 0.260 347 K C 0.767 177.461 176.600 0.156 0.000 0.967 347 K CA -0.464 55.953 56.287 0.216 0.000 0.855 347 K CB 2.299 34.833 32.500 0.057 0.000 1.101 347 K HN 0.772 nan 8.250 nan 0.000 0.433 348 G N 1.996 110.898 108.800 0.170 0.000 2.464 348 G HA2 0.169 4.129 3.960 0.000 0.000 0.217 348 G HA3 0.169 4.129 3.960 0.000 0.000 0.217 348 G C 0.751 175.693 174.900 0.070 0.000 1.138 348 G CA 0.605 45.766 45.100 0.102 0.000 0.793 348 G HN 0.941 nan 8.290 nan 0.000 0.539 349 G N -0.329 108.513 108.800 0.071 0.000 2.645 349 G HA2 0.248 4.208 3.960 0.000 0.000 0.239 349 G HA3 0.248 4.208 3.960 0.000 0.000 0.239 349 G C 0.538 175.450 174.900 0.020 0.000 1.331 349 G CA 0.046 45.165 45.100 0.031 0.000 0.890 349 G HN 1.402 nan 8.290 nan 0.000 0.572 350 A N -0.610 122.208 122.820 -0.003 0.000 2.387 350 A HA 0.812 5.132 4.320 0.000 0.000 0.251 350 A C 1.869 179.445 177.584 -0.014 0.000 1.113 350 A CA 2.102 54.130 52.037 -0.014 0.000 0.794 350 A CB -0.322 18.663 19.000 -0.025 0.000 1.069 350 A HN 3.032 nan 8.150 nan 0.000 0.506 351 G N -0.203 108.582 108.800 -0.025 0.000 2.781 351 G HA2 -0.100 3.860 3.960 0.000 0.000 0.683 351 G HA3 -0.100 3.860 3.960 0.000 0.000 0.683 351 G C -0.681 174.200 174.900 -0.033 0.000 1.390 351 G CA -0.262 44.822 45.100 -0.027 0.000 0.850 351 G HN 1.074 nan 8.290 nan 0.000 0.557 352 N N 2.166 120.845 118.700 -0.035 0.000 2.439 352 N HA 0.330 5.070 4.740 0.000 0.000 0.243 352 N C -0.469 175.009 175.510 -0.052 0.000 1.088 352 N CA -0.098 52.927 53.050 -0.042 0.000 0.940 352 N CB 0.801 39.271 38.487 -0.029 0.000 1.180 352 N HN 0.530 nan 8.380 nan 0.000 0.505 353 D N 1.405 121.762 120.400 -0.071 0.000 2.268 353 D HA 0.431 5.071 4.640 0.000 0.000 0.249 353 D C 0.398 176.626 176.300 -0.120 0.000 1.008 353 D CA -0.273 53.681 54.000 -0.077 0.000 0.939 353 D CB 2.072 42.842 40.800 -0.050 0.000 1.170 353 D HN 0.264 nan 8.370 nan 0.000 0.468 354 I N 1.849 122.369 120.570 -0.084 0.000 2.382 354 I HA 0.341 4.511 4.170 0.000 0.000 0.286 354 I C -0.227 175.877 176.117 -0.022 0.000 1.002 354 I CA -0.553 60.706 61.300 -0.068 0.000 1.135 354 I CB 1.260 39.245 38.000 -0.024 0.000 1.288 354 I HN 0.065 nan 8.210 nan 0.000 0.448 355 I N 6.106 126.656 120.570 -0.033 0.000 2.441 355 I HA 0.320 4.490 4.170 0.000 0.000 0.295 355 I C -1.191 175.014 176.117 0.147 0.000 0.994 355 I CA -0.856 60.493 61.300 0.081 0.000 1.144 355 I CB 1.946 40.019 38.000 0.121 0.000 1.314 355 I HN 0.464 nan 8.210 nan 0.000 0.445 356 Y N 4.154 124.470 120.300 0.027 0.000 2.363 356 Y HA 0.437 4.987 4.550 0.000 0.000 0.325 356 Y C 0.876 176.787 175.900 0.019 0.000 0.984 356 Y CA -0.574 57.523 58.100 -0.005 0.000 1.248 356 Y CB 1.808 40.290 38.460 0.036 0.000 1.116 356 Y HN 0.669 nan 8.280 nan 0.000 0.470 357 G N 2.860 111.538 108.800 -0.203 0.000 2.421 357 G HA2 0.292 4.252 3.960 0.000 0.000 0.217 357 G HA3 0.292 4.252 3.960 0.000 0.000 0.217 357 G C 0.870 175.744 174.900 -0.043 0.000 1.143 357 G CA 0.629 45.688 45.100 -0.070 0.000 0.784 357 G HN 1.309 nan 8.290 nan 0.000 0.541 358 G N -0.891 107.759 108.800 -0.250 0.000 2.598 358 G HA2 0.257 4.217 3.960 0.000 0.000 0.244 358 G HA3 0.257 4.217 3.960 0.000 0.000 0.244 358 G C 0.660 175.582 174.900 0.037 0.000 1.302 358 G CA -0.067 45.022 45.100 -0.017 0.000 0.903 358 G HN 1.261 nan 8.290 nan 0.000 0.575 359 G N -0.765 108.093 108.800 0.097 0.000 2.664 359 G HA2 0.673 4.633 3.960 0.000 0.000 0.242 359 G HA3 0.673 4.633 3.960 0.000 0.000 0.242 359 G C 1.206 176.150 174.900 0.073 0.000 1.225 359 G CA 1.702 46.856 45.100 0.090 0.000 0.849 359 G HN 2.674 nan 8.290 nan 0.000 0.581 360 G N -1.392 107.447 108.800 0.065 0.000 2.781 360 G HA2 0.387 4.347 3.960 0.000 0.000 0.683 360 G HA3 0.387 4.347 3.960 0.000 0.000 0.683 360 G C 0.121 175.049 174.900 0.047 0.000 1.390 360 G CA -0.043 45.088 45.100 0.052 0.000 0.850 360 G HN 2.058 nan 8.290 nan 0.000 0.557 361 A N 1.227 124.067 122.820 0.034 0.000 2.415 361 A HA 0.581 4.902 4.320 0.000 0.000 0.309 361 A C 0.248 177.852 177.584 0.033 0.000 1.356 361 A CA -0.058 51.993 52.037 0.023 0.000 0.998 361 A CB 0.101 19.106 19.000 0.008 0.000 1.145 361 A HN 0.590 nan 8.150 nan 0.000 0.545 362 D N 1.417 121.841 120.400 0.040 0.000 2.229 362 D HA 0.411 5.051 4.640 0.000 0.000 0.249 362 D C -0.510 175.812 176.300 0.036 0.000 1.027 362 D CA -0.152 53.878 54.000 0.051 0.000 0.923 362 D CB 2.090 42.926 40.800 0.060 0.000 1.174 362 D HN 0.190 nan 8.370 nan 0.000 0.443 363 V N 2.502 122.455 119.914 0.064 0.000 2.328 363 V HA 0.300 4.420 4.120 0.000 0.000 0.278 363 V C 0.133 176.278 176.094 0.084 0.000 1.021 363 V CA -0.635 61.689 62.300 0.039 0.000 0.838 363 V CB 0.869 32.764 31.823 0.119 0.000 0.999 363 V HN 0.260 nan 8.190 nan 0.000 0.447 364 L N 4.402 125.600 121.223 -0.041 0.000 2.317 364 L HA 0.610 4.950 4.340 0.000 0.000 0.281 364 L C -1.173 175.677 176.870 -0.032 0.000 1.024 364 L CA -0.363 54.526 54.840 0.082 0.000 0.810 364 L CB 1.857 43.974 42.059 0.097 0.000 1.240 364 L HN 0.563 nan 8.230 nan 0.000 0.427 365 W N 1.349 122.780 121.300 0.218 0.000 2.554 365 W HA 0.489 5.149 4.660 0.000 0.000 0.324 365 W C 0.901 177.592 176.519 0.287 0.000 1.018 365 W CA -0.602 56.868 57.345 0.209 0.000 1.243 365 W CB 1.847 31.382 29.460 0.125 0.000 1.345 365 W HN 0.620 nan 8.180 nan 0.000 0.441 366 G N 1.591 110.732 108.800 0.569 0.000 2.551 366 G HA2 0.365 4.325 3.960 0.000 0.000 0.216 366 G HA3 0.365 4.325 3.960 0.000 0.000 0.216 366 G C 0.923 175.961 174.900 0.231 0.000 1.137 366 G CA 0.645 45.976 45.100 0.385 0.000 0.798 366 G HN 0.994 nan 8.290 nan 0.000 0.536 367 G N -0.523 108.441 108.800 0.273 0.000 2.598 367 G HA2 0.006 3.966 3.960 0.000 0.000 0.244 367 G HA3 0.006 3.966 3.960 0.000 0.000 0.244 367 G C 0.372 175.327 174.900 0.092 0.000 1.302 367 G CA 0.536 45.737 45.100 0.168 0.000 0.903 367 G HN 1.288 nan 8.290 nan 0.000 0.575 368 T N -1.169 113.405 114.554 0.032 0.000 2.849 368 T HA 0.732 5.082 4.350 0.000 0.000 0.284 368 T C 1.297 175.968 174.700 -0.048 0.000 1.004 368 T CA 1.091 63.176 62.100 -0.025 0.000 1.021 368 T CB 1.249 70.091 68.868 -0.043 0.000 1.013 368 T HN 2.869 nan 8.240 nan 0.000 0.527 369 G N 0.499 109.234 108.800 -0.108 0.000 2.685 369 G HA2 0.013 3.973 3.960 0.000 0.000 0.387 369 G HA3 0.013 3.973 3.960 0.000 0.000 0.387 369 G C -0.416 174.429 174.900 -0.092 0.000 1.324 369 G CA -0.446 44.591 45.100 -0.106 0.000 0.878 369 G HN 1.111 nan 8.290 nan 0.000 0.527 370 S N 1.807 117.480 115.700 -0.045 0.000 2.404 370 S HA 0.527 4.997 4.470 0.000 0.000 0.309 370 S C -0.427 174.153 174.600 -0.034 0.000 1.076 370 S CA -0.592 57.615 58.200 0.012 0.000 1.095 370 S CB 0.775 64.021 63.200 0.076 0.000 0.972 370 S HN 0.525 nan 8.310 nan 0.000 0.484 371 D N 2.176 122.528 120.400 -0.079 0.000 2.198 371 D HA 0.406 5.046 4.640 0.000 0.000 0.247 371 D C -0.446 175.661 176.300 -0.323 0.000 1.010 371 D CA -0.269 53.596 54.000 -0.225 0.000 0.880 371 D CB 1.904 42.520 40.800 -0.308 0.000 1.209 371 D HN 0.261 nan 8.370 nan 0.000 0.451 372 T N 1.302 115.629 114.554 -0.379 0.000 2.792 372 T HA 0.405 4.755 4.350 0.000 0.000 0.280 372 T C -0.463 174.011 174.700 -0.377 0.000 0.990 372 T CA -0.533 61.430 62.100 -0.228 0.000 0.960 372 T CB 0.384 69.237 68.868 -0.024 0.000 0.939 372 T HN 0.087 nan 8.240 nan 0.000 0.439 373 F N 2.447 122.521 119.950 0.208 0.000 2.332 373 F HA 0.480 5.007 4.527 0.000 0.000 0.368 373 F C 0.236 176.079 175.800 0.071 0.000 1.110 373 F CA -1.013 57.060 58.000 0.121 0.000 1.087 373 F CB 0.761 39.892 39.000 0.219 0.000 1.235 373 F HN 0.191 nan 8.300 nan 0.000 0.470 374 V N 4.041 123.999 119.914 0.073 0.000 2.567 374 V HA 0.380 4.500 4.120 0.000 0.000 0.289 374 V C -0.462 175.455 176.094 -0.296 0.000 1.049 374 V CA -0.754 61.628 62.300 0.137 0.000 0.969 374 V CB 1.360 33.420 31.823 0.395 0.000 0.995 374 V HN 0.435 nan 8.190 nan 0.000 0.471 375 F N 1.516 121.591 119.950 0.209 0.000 2.518 375 F HA 0.612 5.139 4.527 0.000 0.000 0.323 375 F C 0.973 176.838 175.800 0.109 0.000 1.129 375 F CA -0.495 57.547 58.000 0.069 0.000 0.920 375 F CB 2.177 41.274 39.000 0.161 0.000 1.160 375 F HN 0.554 nan 8.300 nan 0.000 0.440 376 G N 1.550 110.531 108.800 0.300 0.000 2.921 376 G HA2 0.549 4.509 3.960 0.000 0.000 0.213 376 G HA3 0.549 4.509 3.960 0.000 0.000 0.213 376 G C -0.069 174.898 174.900 0.111 0.000 1.143 376 G CA 0.441 45.726 45.100 0.308 0.000 0.764 376 G HN 0.798 nan 8.290 nan 0.000 0.542 377 A N -0.945 121.939 122.820 0.107 0.000 2.594 377 A HA 0.578 4.898 4.320 0.000 0.000 0.295 377 A C 0.801 178.406 177.584 0.036 0.000 1.071 377 A CA -0.302 51.748 52.037 0.021 0.000 0.685 377 A CB 0.910 19.963 19.000 0.088 0.000 1.285 377 A HN 0.183 nan 8.150 nan 0.000 0.405 378 V N 1.512 121.384 119.914 -0.069 0.000 2.407 378 V HA -0.224 3.896 4.120 0.000 0.000 0.248 378 V C 2.664 178.917 176.094 0.264 0.000 1.055 378 V CA 2.925 65.266 62.300 0.069 0.000 1.049 378 V CB -0.793 31.033 31.823 0.004 0.000 0.662 378 V HN 1.171 nan 8.190 nan 0.000 0.455 379 S N -0.399 115.393 115.700 0.153 0.000 2.500 379 S HA -0.201 4.269 4.470 0.000 0.000 0.239 379 S C 1.428 176.125 174.600 0.162 0.000 0.989 379 S CA 1.293 59.576 58.200 0.139 0.000 0.951 379 S CB -0.491 62.768 63.200 0.098 0.000 0.759 379 S HN 0.566 nan 8.310 nan 0.000 0.523 380 D N 1.424 121.961 120.400 0.229 0.000 2.178 380 D HA 0.078 4.718 4.640 0.000 0.000 0.202 380 D C 0.476 176.913 176.300 0.228 0.000 0.974 380 D CA 1.051 55.193 54.000 0.236 0.000 0.841 380 D CB -0.055 40.937 40.800 0.320 0.000 0.953 380 D HN 0.427 nan 8.370 nan 0.000 0.478 381 S N -0.270 115.548 115.700 0.196 0.000 2.385 381 S HA 0.260 4.730 4.470 0.000 0.000 0.191 381 S C -0.507 173.937 174.600 -0.259 0.000 1.196 381 S CA -0.676 57.457 58.200 -0.111 0.000 1.178 381 S CB 0.190 63.169 63.200 -0.369 0.000 1.258 381 S HN 0.174 nan 8.310 nan 0.000 0.430 382 T N 1.837 116.341 114.554 -0.085 0.000 2.927 382 T HA 0.578 4.928 4.350 0.000 0.000 0.281 382 T C -2.102 172.547 174.700 -0.085 0.000 0.998 382 T CA -1.892 60.179 62.100 -0.048 0.000 1.019 382 T CB 1.072 69.953 68.868 0.021 0.000 1.061 382 T HN 0.131 nan 8.240 nan 0.000 0.518 383 P HA -0.083 nan 4.420 nan 0.000 0.216 383 P C 1.288 178.566 177.300 -0.038 0.000 1.150 383 P CA 1.256 64.325 63.100 -0.052 0.000 0.843 383 P CB 0.083 31.768 31.700 -0.025 0.000 0.787 384 K N -0.511 119.875 120.400 -0.022 0.000 1.984 384 K HA 0.034 4.354 4.320 0.000 0.000 0.209 384 K C 1.063 177.653 176.600 -0.017 0.000 1.046 384 K CA 1.384 57.663 56.287 -0.013 0.000 0.934 384 K CB -0.384 32.115 32.500 -0.001 0.000 0.717 384 K HN 0.015 nan 8.250 nan 0.000 0.438 385 A N 1.140 123.950 122.820 -0.017 0.000 2.802 385 A HA 0.580 4.900 4.320 0.000 0.000 0.344 385 A C -0.705 176.858 177.584 -0.035 0.000 1.215 385 A CA -0.617 51.411 52.037 -0.014 0.000 0.821 385 A CB 0.489 19.493 19.000 0.006 0.000 1.099 385 A HN 0.260 nan 8.150 nan 0.000 0.479 386 A N 1.606 124.387 122.820 -0.064 0.000 2.304 386 A HA 0.641 4.961 4.320 0.000 0.000 0.301 386 A C -0.222 177.314 177.584 -0.079 0.000 1.132 386 A CA -0.493 51.477 52.037 -0.113 0.000 0.819 386 A CB 0.320 19.222 19.000 -0.163 0.000 1.094 386 A HN 0.605 nan 8.150 nan 0.000 0.492 387 D N -0.082 120.276 120.400 -0.070 0.000 2.371 387 D HA 0.448 5.089 4.640 0.000 0.000 0.242 387 D C -0.391 175.862 176.300 -0.080 0.000 1.218 387 D CA 0.544 54.533 54.000 -0.018 0.000 0.945 387 D CB 0.951 41.819 40.800 0.113 0.000 1.137 387 D HN 0.455 nan 8.370 nan 0.000 0.464 388 I N 0.564 121.077 120.570 -0.094 0.000 2.571 388 I HA 0.303 4.473 4.170 0.000 0.000 0.289 388 I C -1.315 174.656 176.117 -0.243 0.000 1.115 388 I CA -0.637 60.568 61.300 -0.158 0.000 1.045 388 I CB 1.015 38.933 38.000 -0.136 0.000 1.238 388 I HN 0.235 nan 8.210 nan 0.000 0.424 389 I N 8.469 128.855 120.570 -0.307 0.000 2.282 389 I HA 0.243 4.413 4.170 0.000 0.000 0.290 389 I C 1.051 176.941 176.117 -0.379 0.000 1.090 389 I CA -0.631 60.418 61.300 -0.418 0.000 1.231 389 I CB 0.759 38.447 38.000 -0.521 0.000 1.434 389 I HN 0.500 nan 8.210 nan 0.000 0.487 390 K N 3.666 123.690 120.400 -0.626 0.000 2.519 390 K HA -0.110 4.210 4.320 0.000 0.000 0.196 390 K C 0.311 176.600 176.600 -0.519 0.000 1.041 390 K CA 0.801 56.608 56.287 -0.801 0.000 0.954 390 K CB -0.155 31.220 32.500 -1.875 0.000 0.774 390 K HN 0.737 nan 8.250 nan 0.000 0.480 391 D N -1.935 118.316 120.400 -0.247 0.000 2.996 391 D HA -0.037 4.603 4.640 0.000 0.000 0.343 391 D C -0.333 176.036 176.300 0.115 0.000 1.574 391 D CA -0.647 53.357 54.000 0.006 0.000 0.773 391 D CB -1.176 39.713 40.800 0.149 0.000 1.241 391 D HN -0.145 nan 8.370 nan 0.000 0.469 392 F N 2.125 122.051 119.950 -0.040 0.000 2.607 392 F HA 0.181 4.708 4.527 0.000 0.000 0.374 392 F C 0.415 176.271 175.800 0.094 0.000 1.104 392 F CA 0.840 58.864 58.000 0.039 0.000 1.296 392 F CB 0.702 39.669 39.000 -0.055 0.000 1.085 392 F HN -0.036 nan 8.300 nan 0.000 0.584 393 Q N 4.898 124.411 119.800 -0.478 0.000 2.464 393 Q HA 0.181 4.522 4.340 0.000 0.000 0.256 393 Q C -0.331 175.510 176.000 -0.265 0.000 1.020 393 Q CA -0.691 55.008 55.803 -0.174 0.000 0.716 393 Q CB 1.565 30.318 28.738 0.026 0.000 1.230 393 Q HN 0.701 nan 8.270 nan 0.000 0.494 394 S N 0.860 116.522 115.700 -0.063 0.000 2.558 394 S HA 0.213 4.683 4.470 0.000 0.000 0.291 394 S C 1.355 175.949 174.600 -0.009 0.000 1.306 394 S CA 1.667 59.903 58.200 0.060 0.000 1.056 394 S CB 0.215 63.482 63.200 0.111 0.000 0.836 394 S HN 0.979 nan 8.310 nan 0.000 0.504 395 G N 3.357 112.177 108.800 0.033 0.000 2.284 395 G HA2 -0.270 3.690 3.960 0.000 0.000 0.247 395 G HA3 -0.270 3.690 3.960 0.000 0.000 0.247 395 G C 0.483 175.088 174.900 -0.492 0.000 1.012 395 G CA 0.677 45.629 45.100 -0.247 0.000 0.618 395 G HN 0.671 nan 8.290 nan 0.000 0.521 396 F N 1.094 121.022 119.950 -0.036 0.000 2.537 396 F HA 0.346 4.873 4.527 0.000 0.000 0.275 396 F C 1.297 177.046 175.800 -0.085 0.000 0.947 396 F CA 0.206 58.170 58.000 -0.060 0.000 1.238 396 F CB -0.132 38.823 39.000 -0.076 0.000 1.071 396 F HN -0.046 nan 8.300 nan 0.000 0.749 397 D N 1.180 121.563 120.400 -0.030 0.000 2.354 397 D HA 0.347 4.987 4.640 0.000 0.000 0.247 397 D C -0.382 175.976 176.300 0.097 0.000 1.138 397 D CA 0.122 54.066 54.000 -0.094 0.000 0.958 397 D CB 0.923 41.498 40.800 -0.376 0.000 1.144 397 D HN 0.060 nan 8.370 nan 0.000 0.458 398 K N 0.262 120.855 120.400 0.321 0.000 2.502 398 K HA 0.531 4.851 4.320 0.000 0.000 0.257 398 K C -0.760 176.206 176.600 0.610 0.000 0.938 398 K CA -0.679 55.877 56.287 0.448 0.000 0.819 398 K CB 2.271 34.934 32.500 0.272 0.000 1.333 398 K HN 0.245 nan 8.250 nan 0.000 0.434 399 I N 1.774 122.674 120.570 0.549 0.000 2.330 399 I HA 0.133 4.303 4.170 0.000 0.000 0.289 399 I C -0.599 175.777 176.117 0.432 0.000 1.001 399 I CA -0.495 61.129 61.300 0.540 0.000 1.193 399 I CB 1.203 39.418 38.000 0.357 0.000 1.345 399 I HN 0.474 nan 8.210 nan 0.000 0.461 400 D N 7.640 128.320 120.400 0.465 0.000 2.329 400 D HA 0.332 4.972 4.640 0.000 0.000 0.232 400 D C 0.108 176.632 176.300 0.373 0.000 1.088 400 D CA -0.165 54.047 54.000 0.355 0.000 0.835 400 D CB 1.597 42.579 40.800 0.304 0.000 1.078 400 D HN 0.470 nan 8.370 nan 0.000 0.495 401 L N 3.031 124.393 121.223 0.231 0.000 3.069 401 L HA 0.043 4.383 4.340 0.000 0.000 0.271 401 L C 2.242 179.114 176.870 0.004 0.000 1.201 401 L CA -0.035 54.873 54.840 0.114 0.000 1.015 401 L CB 0.424 42.521 42.059 0.063 0.000 1.371 401 L HN 0.410 nan 8.230 nan 0.000 0.574 402 T N -2.199 112.374 114.554 0.033 0.000 2.822 402 T HA -0.208 4.142 4.350 0.000 0.000 0.270 402 T C 1.826 176.430 174.700 -0.161 0.000 1.064 402 T CA 1.301 63.387 62.100 -0.024 0.000 1.131 402 T CB -0.093 68.796 68.868 0.035 0.000 0.858 402 T HN 0.311 nan 8.240 nan 0.000 0.483 403 A N 0.632 123.260 122.820 -0.320 0.000 2.119 403 A HA 0.301 4.621 4.320 0.000 0.000 0.217 403 A C 2.222 179.582 177.584 -0.374 0.000 1.153 403 A CA 0.795 52.469 52.037 -0.606 0.000 0.692 403 A CB -0.538 17.734 19.000 -1.213 0.000 0.799 403 A HN 0.654 nan 8.150 nan 0.000 0.458 404 I N -0.974 119.410 120.570 -0.311 0.000 2.685 404 I HA -0.085 4.085 4.170 0.000 0.000 0.251 404 I C 2.620 178.561 176.117 -0.294 0.000 1.102 404 I CA 1.465 62.530 61.300 -0.390 0.000 1.442 404 I CB -0.398 37.194 38.000 -0.679 0.000 1.194 404 I HN 0.391 nan 8.210 nan 0.000 0.448 405 T N -2.395 112.054 114.554 -0.176 0.000 3.055 405 T HA -0.009 4.342 4.350 0.000 0.000 0.265 405 T C 0.889 175.561 174.700 -0.047 0.000 1.111 405 T CA 0.102 62.172 62.100 -0.050 0.000 1.118 405 T CB -0.025 68.865 68.868 0.037 0.000 0.909 405 T HN 0.112 nan 8.240 nan 0.000 0.501 406 K N 1.008 121.364 120.400 -0.073 0.000 3.071 406 K HA -0.178 4.142 4.320 0.000 0.000 0.265 406 K C 0.652 177.245 176.600 -0.011 0.000 1.060 406 K CA 0.799 57.057 56.287 -0.048 0.000 0.767 406 K CB -2.698 29.777 32.500 -0.042 0.000 1.241 406 K HN 0.722 nan 8.250 nan 0.000 0.486 407 L N -3.368 117.856 121.223 0.001 0.000 4.496 407 L HA -0.268 4.072 4.340 0.000 0.000 0.419 407 L C 1.574 178.457 176.870 0.022 0.000 1.139 407 L CA 0.964 55.819 54.840 0.023 0.000 0.975 407 L CB -1.927 40.149 42.059 0.029 0.000 2.099 407 L HN 0.522 nan 8.230 nan 0.000 0.818 408 G N -0.379 108.430 108.800 0.014 0.000 2.484 408 G HA2 0.370 4.330 3.960 0.000 0.000 0.218 408 G HA3 0.370 4.330 3.960 0.000 0.000 0.218 408 G C 1.009 175.915 174.900 0.010 0.000 1.130 408 G CA 0.892 45.999 45.100 0.013 0.000 0.784 408 G HN 1.125 nan 8.290 nan 0.000 0.543 409 G N -1.332 107.476 108.800 0.012 0.000 2.756 409 G HA2 -0.052 3.908 3.960 0.000 0.000 0.678 409 G HA3 -0.052 3.908 3.960 0.000 0.000 0.678 409 G C -0.688 174.167 174.900 -0.074 0.000 1.349 409 G CA -0.413 44.683 45.100 -0.007 0.000 0.847 409 G HN 0.602 nan 8.290 nan 0.000 0.548 410 L N -0.188 120.922 121.223 -0.189 0.000 2.333 410 L HA 0.637 4.977 4.340 0.000 0.000 0.263 410 L C -0.057 176.523 176.870 -0.482 0.000 1.014 410 L CA -1.188 53.414 54.840 -0.397 0.000 0.820 410 L CB 2.386 44.043 42.059 -0.669 0.000 1.352 410 L HN 0.639 nan 8.230 nan 0.000 0.421 411 N N 0.901 119.339 118.700 -0.436 0.000 2.621 411 N HA 0.351 5.091 4.740 0.000 0.000 0.237 411 N C -1.311 174.020 175.510 -0.297 0.000 0.997 411 N CA -0.353 52.529 53.050 -0.279 0.000 0.918 411 N CB 0.243 38.646 38.487 -0.139 0.000 1.122 411 N HN 0.256 nan 8.380 nan 0.000 0.510 412 F N 3.057 122.982 119.950 -0.042 0.000 2.502 412 F HA 0.207 4.734 4.527 0.000 0.000 0.371 412 F C 1.013 176.768 175.800 -0.075 0.000 1.083 412 F CA -0.302 57.660 58.000 -0.064 0.000 1.174 412 F CB 0.286 39.249 39.000 -0.062 0.000 1.096 412 F HN 0.120 nan 8.300 nan 0.000 0.545 413 V N -0.566 119.376 119.914 0.046 0.000 3.156 413 V HA 0.524 4.645 4.120 0.000 0.000 0.311 413 V C -0.148 175.894 176.094 -0.086 0.000 1.208 413 V CA -0.835 61.449 62.300 -0.026 0.000 1.063 413 V CB 2.055 33.843 31.823 -0.057 0.000 1.098 413 V HN 0.450 nan 8.190 nan 0.000 0.452 414 D N 0.700 121.043 120.400 -0.096 0.000 2.346 414 D HA 0.510 5.150 4.640 0.000 0.000 0.206 414 D C 0.550 176.740 176.300 -0.183 0.000 1.001 414 D CA 1.533 55.462 54.000 -0.119 0.000 0.871 414 D CB 1.038 41.795 40.800 -0.072 0.000 0.943 414 D HN 1.013 nan 8.370 nan 0.000 0.518 415 A N -0.070 122.632 122.820 -0.198 0.000 2.547 415 A HA 0.498 4.818 4.320 0.000 0.000 0.297 415 A C -1.099 176.374 177.584 -0.185 0.000 1.056 415 A CA -0.736 51.167 52.037 -0.223 0.000 0.688 415 A CB 0.558 19.506 19.000 -0.086 0.000 1.282 415 A HN -0.044 nan 8.150 nan 0.000 0.400 416 F N 1.582 121.529 119.950 -0.005 0.000 2.578 416 F HA 0.180 4.707 4.527 0.000 0.000 0.381 416 F C 2.046 177.858 175.800 0.020 0.000 1.069 416 F CA 1.162 59.160 58.000 -0.003 0.000 1.231 416 F CB 1.082 40.074 39.000 -0.013 0.000 1.086 416 F HN 0.708 nan 8.300 nan 0.000 0.564 417 T N -0.807 113.893 114.554 0.243 0.000 3.086 417 T HA 0.322 4.672 4.350 0.000 0.000 0.250 417 T C 1.387 176.236 174.700 0.250 0.000 1.074 417 T CA 0.282 62.511 62.100 0.215 0.000 0.988 417 T CB 0.277 69.259 68.868 0.190 0.000 0.988 417 T HN 1.063 nan 8.240 nan 0.000 0.530 418 G N 0.882 109.792 108.800 0.184 0.000 2.159 418 G HA2 -0.176 3.784 3.960 0.000 0.000 0.227 418 G HA3 -0.176 3.784 3.960 0.000 0.000 0.227 418 G C -0.333 174.505 174.900 -0.103 0.000 0.986 418 G CA -0.175 44.935 45.100 0.017 0.000 0.651 418 G HN 0.734 nan 8.290 nan 0.000 0.523 419 H N 0.573 119.649 119.070 0.010 0.000 2.459 419 H HA 0.697 5.253 4.556 0.000 0.000 0.332 419 H C 0.713 176.026 175.328 -0.024 0.000 1.094 419 H CA 0.220 56.265 56.048 -0.006 0.000 1.224 419 H CB 1.591 31.352 29.762 -0.002 0.000 1.449 419 H HN 0.573 nan 8.280 nan 0.000 0.484 420 A N 2.122 124.971 122.820 0.049 0.000 2.540 420 A HA 0.412 4.732 4.320 0.000 0.000 0.239 420 A C 1.517 179.102 177.584 0.002 0.000 1.061 420 A CA 0.825 52.868 52.037 0.009 0.000 0.758 420 A CB -0.761 18.252 19.000 0.021 0.000 0.991 420 A HN 1.192 nan 8.150 nan 0.000 0.502 421 G N 1.843 110.596 108.800 -0.078 0.000 2.195 421 G HA2 -0.169 3.791 3.960 0.000 0.000 0.224 421 G HA3 -0.169 3.791 3.960 0.000 0.000 0.224 421 G C -0.128 174.662 174.900 -0.182 0.000 0.990 421 G CA 0.181 45.201 45.100 -0.134 0.000 0.639 421 G HN 0.819 nan 8.290 nan 0.000 0.514 422 D N 1.476 121.829 120.400 -0.079 0.000 2.425 422 D HA 0.594 5.234 4.640 0.000 0.000 0.247 422 D C 0.527 176.835 176.300 0.014 0.000 1.147 422 D CA 1.359 55.364 54.000 0.008 0.000 0.879 422 D CB 1.359 42.299 40.800 0.233 0.000 1.179 422 D HN 0.866 nan 8.370 nan 0.000 0.456 423 A N 2.828 125.586 122.820 -0.103 0.000 2.414 423 A HA 0.723 5.044 4.320 0.000 0.000 0.306 423 A C -0.698 176.877 177.584 -0.016 0.000 1.054 423 A CA -0.691 51.300 52.037 -0.077 0.000 0.724 423 A CB 1.101 19.918 19.000 -0.306 0.000 1.267 423 A HN 0.517 nan 8.150 nan 0.000 0.418 424 I N 2.009 122.562 120.570 -0.028 0.000 2.436 424 I HA 0.397 4.568 4.170 0.000 0.000 0.289 424 I C -0.953 175.153 176.117 -0.018 0.000 1.010 424 I CA -0.911 60.330 61.300 -0.098 0.000 1.098 424 I CB 2.106 39.897 38.000 -0.348 0.000 1.266 424 I HN 0.295 nan 8.210 nan 0.000 0.434 425 V N 5.172 125.074 119.914 -0.020 0.000 2.334 425 V HA 0.428 4.548 4.120 0.000 0.000 0.281 425 V C 0.035 176.065 176.094 -0.107 0.000 1.016 425 V CA -0.214 62.037 62.300 -0.081 0.000 0.832 425 V CB 1.281 33.005 31.823 -0.165 0.000 0.999 425 V HN 0.777 nan 8.190 nan 0.000 0.439 426 S N 3.693 119.325 115.700 -0.114 0.000 2.648 426 S HA 0.870 5.340 4.470 0.000 0.000 0.305 426 S C -1.362 173.144 174.600 -0.155 0.000 1.094 426 S CA -0.567 57.555 58.200 -0.130 0.000 0.983 426 S CB 2.211 65.332 63.200 -0.130 0.000 1.101 426 S HN 0.671 nan 8.310 nan 0.000 0.514 427 Y N 0.974 121.025 120.300 -0.414 0.000 2.609 427 Y HA 0.448 4.998 4.550 0.000 0.000 0.336 427 Y C -1.699 173.875 175.900 -0.544 0.000 1.129 427 Y CA -0.945 56.864 58.100 -0.485 0.000 1.040 427 Y CB 1.324 39.642 38.460 -0.236 0.000 1.310 427 Y HN 0.744 nan 8.280 nan 0.000 0.460 428 H N 3.567 122.055 119.070 -0.969 0.000 2.800 428 H HA 0.360 4.916 4.556 0.000 0.000 0.322 428 H C 0.676 175.381 175.328 -1.038 0.000 0.979 428 H CA 0.266 55.877 56.048 -0.728 0.000 1.277 428 H CB 1.491 31.025 29.762 -0.380 0.000 1.484 428 H HN 0.936 nan 8.280 nan 0.000 0.512 429 Q N 2.923 122.399 119.800 -0.541 0.000 1.975 429 Q HA -0.014 4.326 4.340 0.000 0.000 0.205 429 Q C 1.606 177.519 176.000 -0.145 0.000 0.990 429 Q CA 1.736 57.373 55.803 -0.277 0.000 0.845 429 Q CB -0.607 nan 28.738 nan 0.000 0.913 429 Q HN 0.734 nan 8.270 nan 0.000 0.420 430 A N -0.403 122.358 122.820 -0.098 0.000 3.033 430 A HA 0.510 4.830 4.320 0.000 0.000 0.250 430 A C 1.095 178.642 177.584 -0.062 0.000 1.633 430 A CA 0.902 52.906 52.037 -0.056 0.000 1.290 430 A CB -0.437 18.536 19.000 -0.043 0.000 1.048 430 A HN 0.731 nan 8.150 nan 0.000 0.648 431 S N -0.234 115.425 115.700 -0.069 0.000 2.099 431 S HA -0.021 4.449 4.470 0.000 0.000 0.253 431 S C 0.580 175.175 174.600 -0.008 0.000 0.937 431 S CA 0.536 58.710 58.200 -0.042 0.000 1.507 431 S CB -0.816 62.351 63.200 -0.056 0.000 1.110 431 S HN 0.836 nan 8.310 nan 0.000 0.532 432 N N 0.773 119.451 118.700 -0.037 0.000 2.708 432 N HA -0.196 4.544 4.740 0.000 0.000 0.249 432 N C -0.268 175.364 175.510 0.203 0.000 1.097 432 N CA 0.468 53.606 53.050 0.146 0.000 0.710 432 N CB -1.010 37.570 38.487 0.155 0.000 1.032 432 N HN 0.571 nan 8.380 nan 0.000 0.551 433 A N 0.363 123.229 122.820 0.077 0.000 2.271 433 A HA 0.692 5.012 4.320 0.000 0.000 0.317 433 A C 0.643 178.285 177.584 0.096 0.000 1.245 433 A CA 0.272 52.384 52.037 0.125 0.000 0.857 433 A CB 1.310 20.425 19.000 0.192 0.000 1.175 433 A HN 0.353 nan 8.150 nan 0.000 0.512 434 G N 0.190 109.055 108.800 0.108 0.000 2.509 434 G HA2 0.612 4.572 3.960 0.000 0.000 0.328 434 G HA3 0.612 4.572 3.960 0.000 0.000 0.328 434 G C -0.448 174.395 174.900 -0.095 0.000 1.194 434 G CA -0.218 44.898 45.100 0.027 0.000 0.967 434 G HN 1.131 nan 8.290 nan 0.000 0.488 435 S N -1.284 114.336 115.700 -0.134 0.000 2.550 435 S HA 0.567 5.037 4.470 0.000 0.000 0.270 435 S C -2.073 172.450 174.600 -0.128 0.000 1.145 435 S CA -0.526 57.597 58.200 -0.128 0.000 0.852 435 S CB 1.647 64.797 63.200 -0.082 0.000 1.119 435 S HN 1.055 nan 8.310 nan 0.000 0.465 436 L N 3.800 124.952 121.223 -0.120 0.000 2.457 436 L HA 0.586 4.926 4.340 0.000 0.000 0.266 436 L C -1.097 175.765 176.870 -0.014 0.000 0.979 436 L CA 0.114 54.918 54.840 -0.060 0.000 0.857 436 L CB 1.389 43.408 42.059 -0.066 0.000 1.213 436 L HN 0.753 nan 8.230 nan 0.000 0.418 437 Q N 3.576 123.405 119.800 0.049 0.000 2.282 437 Q HA 0.813 5.153 4.340 0.000 0.000 0.260 437 Q C -1.267 174.869 176.000 0.227 0.000 0.964 437 Q CA -0.844 55.051 55.803 0.154 0.000 0.880 437 Q CB 3.019 31.902 28.738 0.241 0.000 1.286 437 Q HN 0.526 nan 8.270 nan 0.000 0.445 438 V N 1.073 121.094 119.914 0.178 0.000 2.925 438 V HA 0.294 4.414 4.120 0.000 0.000 0.311 438 V C -1.232 174.701 176.094 -0.270 0.000 1.104 438 V CA -0.793 61.450 62.300 -0.093 0.000 0.954 438 V CB 2.317 33.842 31.823 -0.496 0.000 1.022 438 V HN 0.739 nan 8.190 nan 0.000 0.427 439 D N 1.389 121.544 120.400 -0.407 0.000 2.432 439 D HA 0.419 5.059 4.640 0.000 0.000 0.265 439 D C 0.174 176.275 176.300 -0.332 0.000 1.160 439 D CA -0.336 53.402 54.000 -0.437 0.000 0.911 439 D CB 0.658 41.096 40.800 -0.602 0.000 1.052 439 D HN 0.249 nan 8.370 nan 0.000 0.508 440 F N 1.077 120.968 119.950 -0.099 0.000 2.234 440 F HA -0.060 4.467 4.527 0.000 0.000 0.296 440 F C 2.690 178.442 175.800 -0.079 0.000 1.089 440 F CA 0.992 58.937 58.000 -0.092 0.000 1.343 440 F CB -0.353 38.582 39.000 -0.108 0.000 1.040 440 F HN 0.371 nan 8.300 nan 0.000 0.498 441 S N -0.514 115.243 115.700 0.094 0.000 2.428 441 S HA 0.166 4.636 4.470 0.000 0.000 0.230 441 S C 1.749 176.335 174.600 -0.023 0.000 1.014 441 S CA 0.528 58.744 58.200 0.027 0.000 0.957 441 S CB -0.714 62.489 63.200 0.006 0.000 0.784 441 S HN 0.586 nan 8.310 nan 0.000 0.499 442 G N 1.256 110.017 108.800 -0.065 0.000 2.289 442 G HA2 -0.224 3.736 3.960 0.000 0.000 0.280 442 G HA3 -0.224 3.736 3.960 0.000 0.000 0.280 442 G C 0.094 174.934 174.900 -0.100 0.000 1.089 442 G CA 0.260 45.310 45.100 -0.084 0.000 0.939 442 G HN 0.598 nan 8.290 nan 0.000 0.499 443 Q N -0.834 118.891 119.800 -0.124 0.000 2.198 443 Q HA 0.427 4.767 4.340 0.000 0.000 0.209 443 Q C 1.860 177.790 176.000 -0.117 0.000 0.848 443 Q CA 0.289 56.029 55.803 -0.105 0.000 0.974 443 Q CB 0.797 29.483 28.738 -0.088 0.000 1.115 443 Q HN 1.597 nan 8.270 nan 0.000 0.494 444 G N 0.747 109.458 108.800 -0.149 0.000 2.159 444 G HA2 -0.253 3.707 3.960 0.000 0.000 0.256 444 G HA3 -0.253 3.707 3.960 0.000 0.000 0.256 444 G C -0.165 174.623 174.900 -0.186 0.000 0.977 444 G CA 0.377 45.418 45.100 -0.098 0.000 0.652 444 G HN 0.338 nan 8.290 nan 0.000 0.531 445 V N -0.360 119.319 119.914 -0.392 0.000 2.971 445 V HA 0.843 4.963 4.120 0.000 0.000 0.309 445 V C 0.310 175.998 176.094 -0.676 0.000 1.130 445 V CA -0.046 61.999 62.300 -0.425 0.000 0.964 445 V CB 1.921 33.648 31.823 -0.161 0.000 1.029 445 V HN 1.683 nan 8.190 nan 0.000 0.427 446 A N 3.354 125.813 122.820 -0.602 0.000 2.488 446 A HA 0.464 4.784 4.320 0.000 0.000 0.249 446 A C 0.425 177.920 177.584 -0.148 0.000 1.083 446 A CA 0.557 52.370 52.037 -0.374 0.000 0.768 446 A CB 0.012 19.035 19.000 0.038 0.000 1.017 446 A HN 1.052 nan 8.150 nan 0.000 0.496 447 D N 0.549 120.907 120.400 -0.069 0.000 2.469 447 D HA 0.201 4.841 4.640 0.000 0.000 0.215 447 D C -0.509 175.914 176.300 0.205 0.000 1.154 447 D CA -0.040 53.990 54.000 0.050 0.000 0.832 447 D CB 0.046 40.883 40.800 0.061 0.000 1.008 447 D HN 0.257 nan 8.370 nan 0.000 0.506 448 F N 0.976 120.932 119.950 0.010 0.000 2.607 448 F HA 0.532 5.059 4.527 0.000 0.000 0.322 448 F C -2.219 173.566 175.800 -0.025 0.000 1.176 448 F CA -1.275 56.748 58.000 0.039 0.000 0.977 448 F CB 1.745 40.861 39.000 0.193 0.000 1.242 448 F HN -0.140 nan 8.300 nan 0.000 0.465 449 L N 7.051 127.926 121.223 -0.581 0.000 2.408 449 L HA 0.880 5.220 4.340 0.000 0.000 0.268 449 L C -1.850 174.636 176.870 -0.639 0.000 0.986 449 L CA -0.687 53.884 54.840 -0.449 0.000 0.820 449 L CB 2.173 44.106 42.059 -0.210 0.000 1.303 449 L HN 0.375 nan 8.230 nan 0.000 0.411 450 V N 3.283 122.907 119.914 -0.483 0.000 2.488 450 V HA 0.491 4.611 4.120 0.000 0.000 0.293 450 V C -0.077 175.863 176.094 -0.258 0.000 1.027 450 V CA -0.242 61.811 62.300 -0.410 0.000 0.862 450 V CB 1.852 33.386 31.823 -0.481 0.000 1.008 450 V HN 0.901 nan 8.190 nan 0.000 0.428 451 T N 1.056 115.490 114.554 -0.201 0.000 2.922 451 T HA 0.810 5.160 4.350 0.000 0.000 0.285 451 T C 0.028 174.619 174.700 -0.181 0.000 1.005 451 T CA -0.326 61.680 62.100 -0.156 0.000 1.061 451 T CB 1.855 70.660 68.868 -0.105 0.000 1.007 451 T HN 0.856 nan 8.240 nan 0.000 0.502 452 T N -1.600 112.859 114.554 -0.159 0.000 2.883 452 T HA 0.553 4.903 4.350 0.000 0.000 0.301 452 T C -0.901 173.756 174.700 -0.073 0.000 1.158 452 T CA -0.880 61.120 62.100 -0.167 0.000 1.007 452 T CB 1.434 70.150 68.868 -0.252 0.000 1.186 452 T HN 0.536 nan 8.240 nan 0.000 0.499 453 V N 2.359 122.234 119.914 -0.065 0.000 2.270 453 V HA 0.743 4.863 4.120 0.000 0.000 0.263 453 V C 0.877 177.009 176.094 0.063 0.000 1.066 453 V CA 0.716 63.011 62.300 -0.009 0.000 0.857 453 V CB -0.261 31.518 31.823 -0.073 0.000 1.099 453 V HN 1.525 nan 8.190 nan 0.000 0.476 454 G N 3.915 112.793 108.800 0.131 0.000 2.335 454 G HA2 0.039 3.999 3.960 0.000 0.000 0.592 454 G HA3 0.039 3.999 3.960 0.000 0.000 0.592 454 G C -1.056 173.875 174.900 0.051 0.000 1.442 454 G CA -0.870 44.316 45.100 0.143 0.000 0.976 454 G HN 0.625 nan 8.290 nan 0.000 0.652 455 Q N -0.469 119.197 119.800 -0.223 0.000 2.332 455 Q HA 0.540 4.880 4.340 0.000 0.000 0.263 455 Q C -0.262 175.607 176.000 -0.219 0.000 0.979 455 Q CA -0.495 54.922 55.803 -0.644 0.000 0.885 455 Q CB 1.524 29.599 28.738 -1.106 0.000 1.218 455 Q HN 1.173 nan 8.270 nan 0.000 0.405 456 V N 3.276 123.031 119.914 -0.265 0.000 2.628 456 V HA 0.870 4.990 4.120 0.000 0.000 0.306 456 V C -1.023 174.890 176.094 -0.303 0.000 1.045 456 V CA -0.182 61.993 62.300 -0.208 0.000 0.905 456 V CB 1.526 33.099 31.823 -0.417 0.000 0.997 456 V HN 0.942 nan 8.190 nan 0.000 0.436 457 A N 3.482 126.080 122.820 -0.370 0.000 2.313 457 A HA 0.649 4.969 4.320 0.000 0.000 0.323 457 A C 1.123 178.300 177.584 -0.679 0.000 1.133 457 A CA 0.160 51.788 52.037 -0.682 0.000 0.847 457 A CB 1.531 19.721 19.000 -1.350 0.000 1.308 457 A HN 1.358 nan 8.150 nan 0.000 0.475 458 T N -1.932 112.147 114.554 -0.793 0.000 2.915 458 T HA -0.196 4.154 4.350 0.000 0.000 0.269 458 T C 1.266 175.714 174.700 -0.419 0.000 1.071 458 T CA 2.154 63.711 62.100 -0.905 0.000 1.132 458 T CB -0.710 67.445 68.868 -1.187 0.000 0.878 458 T HN 0.905 nan 8.240 nan 0.000 0.479 459 Y N 0.751 120.956 120.300 -0.159 0.000 2.529 459 Y HA 0.399 4.950 4.550 0.000 0.000 0.290 459 Y C 1.160 177.077 175.900 0.028 0.000 1.177 459 Y CA -0.793 57.281 58.100 -0.043 0.000 1.305 459 Y CB -0.644 37.785 38.460 -0.051 0.000 1.047 459 Y HN 0.137 nan 8.280 nan 0.000 0.522 460 D N 0.907 121.347 120.400 0.066 0.000 2.339 460 D HA 0.171 4.811 4.640 0.000 0.000 0.217 460 D C 0.194 176.654 176.300 0.266 0.000 1.050 460 D CA 0.392 54.542 54.000 0.250 0.000 0.856 460 D CB 0.535 41.538 40.800 0.339 0.000 0.922 460 D HN 0.379 nan 8.370 nan 0.000 0.518 461 I N 1.085 121.766 120.570 0.185 0.000 2.392 461 I HA 0.175 4.345 4.170 0.000 0.000 0.295 461 I C -0.279 175.983 176.117 0.242 0.000 0.985 461 I CA -0.774 60.667 61.300 0.235 0.000 1.221 461 I CB 2.364 40.529 38.000 0.275 0.000 1.366 461 I HN -0.400 nan 8.210 nan 0.000 0.467 462 V N 5.804 125.858 119.914 0.234 0.000 2.357 462 V HA 0.852 4.972 4.120 0.000 0.000 0.284 462 V C 0.116 176.311 176.094 0.169 0.000 1.018 462 V CA -0.207 62.210 62.300 0.194 0.000 0.841 462 V CB 0.927 32.862 31.823 0.188 0.000 0.991 462 V HN 0.931 nan 8.190 nan 0.000 0.437 463 A N 0.000 122.903 122.820 0.138 0.000 2.254 463 A HA 0.000 4.320 4.320 0.000 0.000 0.244 463 A CA 0.000 52.095 52.037 0.096 0.000 0.836 463 A CB 0.000 19.054 19.000 0.089 0.000 0.831 463 A HN 0.000 nan 8.150 nan 0.000 0.486