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 3nxk_1_A DATA FIRST_RESID 5 DATA SEQUENCE KSRIAILGTG GTIAGFIDST IATTGYAAGA IDIDVLIKAV PQIRDLADIS DATA SEQUENCE WEQIANIDSS NXCDEIWLRL AKKIAKLFAE GIDGVVITHG TDTXEETAYF DATA SEQUENCE LNLTIKSDKP VVLVGAXRPS TAISADGPKN LYNAVALVVN KEAKNKGVXV DATA SEQUENCE AINDKILSAR GVVKTHSLNV DAFSSPDFGD LGYIVDGKVF FYNNVIKAHT DATA SEQUENCE KNAPFDVSKL TSLPKVDILY SYSNDGSGVA AKALFEHGTK GIVVAGSGAG DATA SEQUENCE SIHKNQKDVL KELLKKGLKV VVSSRVVAGC VAVSDSDEKL GFISAEDLNP DATA SEQUENCE QKARVLLXLA LTKTSDPKKI QEYFLKY 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.599 176.600 -0.002 0.000 0.988 5 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 5 K CB 0.000 32.502 32.500 0.003 0.000 1.064 6 S N 0.603 116.300 115.700 -0.005 0.000 2.565 6 S HA 0.518 4.988 4.470 -0.000 0.000 0.290 6 S C -0.442 174.161 174.600 0.005 0.000 1.150 6 S CA -1.010 57.188 58.200 -0.004 0.000 1.058 6 S CB 1.166 64.359 63.200 -0.012 0.000 1.032 6 S HN 0.487 nan 8.310 nan 0.000 0.510 7 R N 1.745 122.251 120.500 0.011 0.000 2.248 7 R HA 0.429 4.769 4.340 -0.000 0.000 0.328 7 R C -0.660 175.664 176.300 0.040 0.000 1.067 7 R CA -0.198 55.916 56.100 0.023 0.000 0.924 7 R CB 0.189 30.503 30.300 0.024 0.000 1.013 7 R HN 0.530 nan 8.270 nan 0.000 0.454 8 I N 2.252 122.847 120.570 0.041 0.000 2.436 8 I HA 0.355 4.524 4.170 -0.000 0.000 0.289 8 I C -0.002 176.152 176.117 0.063 0.000 1.010 8 I CA -0.915 60.418 61.300 0.055 0.000 1.098 8 I CB 1.731 39.751 38.000 0.033 0.000 1.266 8 I HN 0.622 nan 8.210 nan 0.000 0.434 9 A N 7.866 130.729 122.820 0.072 0.000 2.288 9 A HA 0.801 5.121 4.320 -0.000 0.000 0.320 9 A C -0.388 177.239 177.584 0.072 0.000 1.217 9 A CA -0.477 51.597 52.037 0.062 0.000 0.840 9 A CB 0.560 19.577 19.000 0.029 0.000 1.179 9 A HN 0.623 nan 8.150 nan 0.000 0.504 10 I N 3.542 124.178 120.570 0.109 0.000 2.330 10 I HA 0.287 4.457 4.170 -0.000 0.000 0.289 10 I C -0.787 175.408 176.117 0.130 0.000 1.001 10 I CA -0.229 61.136 61.300 0.109 0.000 1.193 10 I CB 1.209 39.279 38.000 0.118 0.000 1.345 10 I HN 0.474 nan 8.210 nan 0.000 0.461 11 L N 5.911 127.186 121.223 0.087 0.000 2.296 11 L HA 0.598 4.938 4.340 -0.000 0.000 0.286 11 L C 0.672 177.591 176.870 0.081 0.000 1.023 11 L CA -0.567 54.325 54.840 0.087 0.000 0.812 11 L CB 1.500 43.589 42.059 0.050 0.000 1.223 11 L HN 0.640 nan 8.230 nan 0.000 0.421 12 G N 0.052 108.905 108.800 0.088 0.000 2.338 12 G HA2 0.439 4.399 3.960 -0.000 0.000 0.298 12 G HA3 0.439 4.399 3.960 -0.000 0.000 0.298 12 G C 0.577 175.500 174.900 0.038 0.000 1.140 12 G CA -0.086 45.048 45.100 0.057 0.000 0.860 12 G HN 0.707 nan 8.290 nan 0.000 0.470 13 T N -1.131 113.429 114.554 0.010 0.000 3.043 13 T HA 0.526 4.876 4.350 -0.000 0.000 0.272 13 T C 1.251 175.910 174.700 -0.069 0.000 0.990 13 T CA 0.885 62.962 62.100 -0.038 0.000 0.897 13 T CB 0.112 68.923 68.868 -0.095 0.000 1.111 13 T HN 2.102 nan 8.240 nan 0.000 0.529 14 G N 0.530 109.310 108.800 -0.033 0.000 2.464 14 G HA2 0.383 4.342 3.960 -0.000 0.000 0.216 14 G HA3 0.383 4.342 3.960 -0.000 0.000 0.216 14 G C 0.313 175.208 174.900 -0.008 0.000 1.186 14 G CA -0.034 45.054 45.100 -0.020 0.000 1.010 14 G HN 2.022 nan 8.290 nan 0.000 0.585 15 G N -3.341 105.468 108.800 0.015 0.000 2.610 15 G HA2 0.288 4.248 3.960 -0.000 0.000 0.304 15 G HA3 0.288 4.248 3.960 -0.000 0.000 0.304 15 G C 0.740 175.689 174.900 0.083 0.000 1.309 15 G CA 0.816 45.952 45.100 0.060 0.000 0.906 15 G HN 1.917 nan 8.290 nan 0.000 0.521 16 T N 0.219 114.828 114.554 0.091 0.000 3.014 16 T HA 0.067 4.416 4.350 -0.000 0.000 0.263 16 T C 2.425 177.078 174.700 -0.079 0.000 1.078 16 T CA 1.338 63.432 62.100 -0.009 0.000 1.135 16 T CB -0.091 68.767 68.868 -0.017 0.000 0.895 16 T HN 0.636 nan 8.240 nan 0.000 0.480 17 I N 0.974 121.533 120.570 -0.018 0.000 2.700 17 I HA -0.065 4.105 4.170 -0.000 0.000 0.261 17 I C 1.697 177.799 176.117 -0.025 0.000 1.219 17 I CA 0.736 62.022 61.300 -0.025 0.000 1.463 17 I CB -0.090 37.910 38.000 -0.000 0.000 1.092 17 I HN 0.166 nan 8.210 nan 0.000 0.452 18 A N 0.182 122.996 122.820 -0.010 0.000 2.564 18 A HA 0.512 4.832 4.320 -0.000 0.000 0.279 18 A C 0.840 178.442 177.584 0.031 0.000 1.232 18 A CA 0.075 52.113 52.037 0.002 0.000 0.950 18 A CB -0.489 18.513 19.000 0.003 0.000 1.138 18 A HN 0.384 nan 8.150 nan 0.000 0.526 19 G N -0.741 108.059 108.800 0.001 0.000 2.448 19 G HA2 0.491 4.451 3.960 -0.000 0.000 0.285 19 G HA3 0.491 4.451 3.960 -0.000 0.000 0.285 19 G C -0.874 174.075 174.900 0.083 0.000 1.176 19 G CA -0.393 44.732 45.100 0.042 0.000 0.852 19 G HN 0.309 nan 8.290 nan 0.000 0.530 20 F N 0.967 120.931 119.950 0.022 0.000 2.576 20 F HA 0.778 5.306 4.527 0.002 0.000 0.313 20 F C -0.879 174.963 175.800 0.071 0.000 1.078 20 F CA -1.205 56.807 58.000 0.020 0.000 0.921 20 F CB 2.158 41.168 39.000 0.016 0.000 1.232 20 F HN 0.464 nan 8.300 nan 0.000 0.459 21 I N 4.554 124.528 120.570 -0.994 0.000 2.753 21 I HA 0.239 4.408 4.170 -0.000 0.000 0.291 21 I C -0.191 175.429 176.117 -0.828 0.000 1.425 21 I CA -0.217 60.714 61.300 -0.614 0.000 1.039 21 I CB 1.813 39.725 38.000 -0.146 0.000 1.349 21 I HN 0.679 nan 8.210 nan 0.000 0.430 22 D N 2.555 122.722 120.400 -0.388 0.000 2.218 22 D HA -0.073 4.567 4.640 -0.000 0.000 0.204 22 D C 0.531 176.742 176.300 -0.149 0.000 0.976 22 D CA 1.030 54.922 54.000 -0.180 0.000 0.853 22 D CB 0.395 41.217 40.800 0.037 0.000 0.939 22 D HN 0.402 nan 8.370 nan 0.000 0.481 23 S N -1.394 114.223 115.700 -0.139 0.000 2.578 23 S HA 0.210 4.680 4.470 -0.000 0.000 0.283 23 S C 1.018 175.549 174.600 -0.115 0.000 1.195 23 S CA -0.435 57.710 58.200 -0.092 0.000 1.050 23 S CB 1.746 64.916 63.200 -0.050 0.000 1.012 23 S HN -0.073 nan 8.310 nan 0.000 0.511 24 T N 3.955 118.461 114.554 -0.081 0.000 3.037 24 T HA 0.151 4.501 4.350 -0.000 0.000 0.252 24 T C 1.553 176.220 174.700 -0.056 0.000 1.073 24 T CA 0.167 62.221 62.100 -0.077 0.000 1.091 24 T CB -0.076 68.757 68.868 -0.058 0.000 0.935 24 T HN 0.498 nan 8.240 nan 0.000 0.488 25 I N 1.665 122.211 120.570 -0.041 0.000 2.406 25 I HA 0.238 4.407 4.170 -0.000 0.000 0.249 25 I C 1.568 177.674 176.117 -0.017 0.000 1.122 25 I CA -0.029 61.257 61.300 -0.025 0.000 1.431 25 I CB -1.466 36.525 38.000 -0.016 0.000 1.087 25 I HN 0.077 nan 8.210 nan 0.000 0.424 26 A N 0.867 123.676 122.820 -0.018 0.000 2.425 26 A HA 0.384 4.703 4.320 -0.000 0.000 0.249 26 A C 0.995 178.595 177.584 0.026 0.000 1.084 26 A CA 0.618 52.660 52.037 0.009 0.000 0.781 26 A CB -0.108 18.898 19.000 0.011 0.000 1.019 26 A HN 0.472 nan 8.150 nan 0.000 0.490 27 T N -2.540 112.062 114.554 0.080 0.000 3.328 27 T HA 0.183 4.533 4.350 -0.000 0.000 0.305 27 T C 0.666 175.562 174.700 0.326 0.000 0.939 27 T CA 0.569 62.747 62.100 0.130 0.000 0.950 27 T CB -0.443 68.460 68.868 0.059 0.000 1.182 27 T HN 0.833 nan 8.240 nan 0.000 0.545 28 T N -2.203 112.495 114.554 0.240 0.000 2.964 28 T HA 0.388 4.738 4.350 -0.000 0.000 0.250 28 T C 1.519 176.167 174.700 -0.088 0.000 0.982 28 T CA 0.493 62.658 62.100 0.110 0.000 0.959 28 T CB 0.193 69.088 68.868 0.046 0.000 1.141 28 T HN 0.381 nan 8.240 nan 0.000 0.494 29 G N 1.632 110.417 108.800 -0.025 0.000 4.644 29 G HA2 0.519 4.478 3.960 -0.000 0.000 0.307 29 G HA3 0.519 4.478 3.960 -0.000 0.000 0.307 29 G C -0.238 174.623 174.900 -0.065 0.000 1.331 29 G CA -0.863 44.174 45.100 -0.106 0.000 1.059 29 G HN 0.597 nan 8.290 nan 0.000 0.590 30 Y N -1.254 119.048 120.300 0.003 0.000 2.480 30 Y HA 0.785 5.335 4.550 -0.001 0.000 0.323 30 Y C 0.280 176.204 175.900 0.041 0.000 1.267 30 Y CA -2.075 56.033 58.100 0.013 0.000 1.336 30 Y CB 1.105 39.564 38.460 -0.003 0.000 1.361 30 Y HN 0.118 nan 8.280 nan 0.000 0.518 31 A N 1.211 124.207 122.820 0.294 0.000 2.249 31 A HA 0.734 5.054 4.320 -0.000 0.000 0.314 31 A C -0.055 177.703 177.584 0.290 0.000 1.290 31 A CA -0.441 51.720 52.037 0.207 0.000 0.893 31 A CB -0.604 18.494 19.000 0.163 0.000 1.165 31 A HN 1.130 nan 8.150 nan 0.000 0.530 32 A N 1.903 124.876 122.820 0.254 0.000 2.386 32 A HA 0.544 4.864 4.320 -0.000 0.000 0.248 32 A C 1.365 179.021 177.584 0.121 0.000 1.082 32 A CA 0.433 52.606 52.037 0.227 0.000 0.789 32 A CB -0.308 18.813 19.000 0.202 0.000 1.025 32 A HN 2.686 nan 8.150 nan 0.000 0.490 33 G N -0.166 108.687 108.800 0.088 0.000 2.314 33 G HA2 0.114 4.074 3.960 -0.000 0.000 0.292 33 G HA3 0.114 4.074 3.960 -0.000 0.000 0.292 33 G C 0.652 175.579 174.900 0.044 0.000 1.059 33 G CA 0.620 45.748 45.100 0.046 0.000 0.982 33 G HN 2.016 nan 8.290 nan 0.000 0.505 34 A N -0.935 121.924 122.820 0.065 0.000 2.303 34 A HA 0.708 5.028 4.320 -0.000 0.000 0.217 34 A C 0.865 178.452 177.584 0.006 0.000 1.205 34 A CA 0.560 52.625 52.037 0.047 0.000 0.875 34 A CB 0.455 19.524 19.000 0.116 0.000 0.910 34 A HN 0.697 nan 8.150 nan 0.000 0.501 35 I N 0.665 121.241 120.570 0.010 0.000 2.533 35 I HA 0.236 4.406 4.170 -0.000 0.000 0.290 35 I C -1.247 174.843 176.117 -0.045 0.000 1.056 35 I CA -0.977 60.311 61.300 -0.019 0.000 1.057 35 I CB 2.042 40.043 38.000 0.001 0.000 1.240 35 I HN -0.015 nan 8.210 nan 0.000 0.423 36 D N 4.578 124.932 120.400 -0.078 0.000 2.443 36 D HA 0.006 4.645 4.640 -0.000 0.000 0.239 36 D C 1.092 177.281 176.300 -0.185 0.000 1.136 36 D CA 0.026 53.956 54.000 -0.118 0.000 0.879 36 D CB 1.452 42.162 40.800 -0.150 0.000 1.195 36 D HN 0.417 nan 8.370 nan 0.000 0.443 37 I N 2.229 122.684 120.570 -0.192 0.000 2.194 37 I HA -0.289 3.881 4.170 -0.000 0.000 0.246 37 I C 1.643 177.477 176.117 -0.472 0.000 1.093 37 I CA 1.699 62.860 61.300 -0.231 0.000 1.355 37 I CB -0.263 37.682 38.000 -0.092 0.000 1.046 37 I HN 0.409 nan 8.210 nan 0.000 0.413 38 D N -0.675 119.198 120.400 -0.878 0.000 2.378 38 D HA -0.084 4.556 4.640 -0.000 0.000 0.227 38 D C 1.837 177.822 176.300 -0.525 0.000 1.012 38 D CA 0.754 54.070 54.000 -1.140 0.000 0.905 38 D CB -0.371 39.299 40.800 -1.884 0.000 0.895 38 D HN 0.338 nan 8.370 nan 0.000 0.532 39 V N 0.212 119.921 119.914 -0.343 0.000 2.672 39 V HA -0.086 4.034 4.120 -0.000 0.000 0.242 39 V C 2.388 178.397 176.094 -0.142 0.000 1.059 39 V CA 0.239 62.424 62.300 -0.191 0.000 1.081 39 V CB -0.087 31.656 31.823 -0.133 0.000 0.752 39 V HN 0.120 nan 8.190 nan 0.000 0.472 40 L N 0.096 121.235 121.223 -0.140 0.000 2.043 40 L HA -0.180 4.159 4.340 -0.000 0.000 0.212 40 L C 2.228 179.046 176.870 -0.086 0.000 1.075 40 L CA 2.012 56.797 54.840 -0.092 0.000 0.752 40 L CB -1.069 40.942 42.059 -0.080 0.000 0.891 40 L HN 0.275 nan 8.230 nan 0.000 0.432 41 I N -1.001 119.490 120.570 -0.133 0.000 2.315 41 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 41 I C 2.162 178.242 176.117 -0.061 0.000 1.117 41 I CA 0.808 62.050 61.300 -0.096 0.000 1.404 41 I CB -0.294 37.620 38.000 -0.142 0.000 1.071 41 I HN 0.120 nan 8.210 nan 0.000 0.419 42 K N 1.285 121.636 120.400 -0.082 0.000 2.283 42 K HA -0.001 4.319 4.320 -0.000 0.000 0.202 42 K C 1.969 178.553 176.600 -0.026 0.000 1.048 42 K CA 1.051 57.311 56.287 -0.045 0.000 0.948 42 K CB -0.450 32.019 32.500 -0.052 0.000 0.742 42 K HN 0.283 nan 8.250 nan 0.000 0.458 43 A N 0.043 122.845 122.820 -0.031 0.000 2.168 43 A HA 0.019 4.339 4.320 -0.000 0.000 0.215 43 A C 0.394 177.977 177.584 -0.003 0.000 1.152 43 A CA 0.703 52.729 52.037 -0.017 0.000 0.716 43 A CB 0.176 19.164 19.000 -0.021 0.000 0.794 43 A HN 0.008 nan 8.150 nan 0.000 0.465 44 V N 0.568 120.487 119.914 0.009 0.000 2.464 44 V HA 0.164 4.284 4.120 -0.000 0.000 0.255 44 V C -1.919 174.207 176.094 0.054 0.000 0.946 44 V CA -0.788 61.535 62.300 0.039 0.000 0.988 44 V CB 0.988 32.854 31.823 0.073 0.000 1.210 44 V HN 0.193 nan 8.190 nan 0.000 0.523 45 P HA -0.234 nan 4.420 nan 0.000 0.218 45 P C 1.259 178.598 177.300 0.064 0.000 1.150 45 P CA 1.412 64.536 63.100 0.039 0.000 0.841 45 P CB 0.436 32.152 31.700 0.026 0.000 0.784 46 Q N -0.199 119.658 119.800 0.094 0.000 2.291 46 Q HA -0.095 4.245 4.340 -0.000 0.000 0.206 46 Q C 2.247 178.356 176.000 0.182 0.000 0.976 46 Q CA 0.978 56.869 55.803 0.148 0.000 0.875 46 Q CB -1.130 27.710 28.738 0.171 0.000 0.927 46 Q HN 0.482 nan 8.270 nan 0.000 0.450 47 I N -2.081 118.578 120.570 0.149 0.000 2.756 47 I HA -0.132 4.038 4.170 -0.000 0.000 0.262 47 I C 1.272 177.401 176.117 0.020 0.000 1.225 47 I CA 0.990 62.315 61.300 0.041 0.000 1.472 47 I CB -0.141 37.863 38.000 0.007 0.000 1.094 47 I HN 0.054 nan 8.210 nan 0.000 0.454 48 R N 1.073 121.601 120.500 0.046 0.000 2.276 48 R HA -0.007 4.333 4.340 -0.000 0.000 0.203 48 R C 0.970 177.291 176.300 0.035 0.000 1.017 48 R CA 0.783 56.907 56.100 0.040 0.000 1.010 48 R CB -0.345 29.983 30.300 0.046 0.000 0.900 48 R HN 0.480 nan 8.270 nan 0.000 0.469 49 D N 0.993 121.418 120.400 0.043 0.000 2.213 49 D HA -0.022 4.617 4.640 -0.000 0.000 0.205 49 D C 1.898 178.211 176.300 0.020 0.000 0.961 49 D CA 0.732 54.756 54.000 0.039 0.000 0.853 49 D CB 0.113 40.950 40.800 0.061 0.000 0.967 49 D HN 0.159 nan 8.370 nan 0.000 0.496 50 L N -0.137 121.086 121.223 0.000 0.000 2.313 50 L HA 0.157 4.497 4.340 -0.000 0.000 0.214 50 L C 0.932 177.784 176.870 -0.030 0.000 1.119 50 L CA 0.268 55.085 54.840 -0.038 0.000 0.809 50 L CB 0.053 42.039 42.059 -0.123 0.000 0.933 50 L HN -0.069 nan 8.230 nan 0.000 0.449 51 A N -1.522 121.290 122.820 -0.013 0.000 2.544 51 A HA 0.305 4.625 4.320 -0.000 0.000 0.291 51 A C -1.660 175.931 177.584 0.012 0.000 1.055 51 A CA -0.708 51.326 52.037 -0.005 0.000 0.651 51 A CB 0.548 19.540 19.000 -0.013 0.000 1.296 51 A HN -0.097 nan 8.150 nan 0.000 0.431 52 D N 0.826 121.235 120.400 0.015 0.000 2.402 52 D HA 0.473 5.113 4.640 -0.000 0.000 0.235 52 D C -0.753 175.569 176.300 0.036 0.000 1.226 52 D CA 0.292 54.306 54.000 0.024 0.000 0.918 52 D CB -0.255 40.555 40.800 0.016 0.000 1.043 52 D HN 0.299 nan 8.370 nan 0.000 0.506 53 I N 2.907 123.510 120.570 0.055 0.000 2.325 53 I HA 0.189 4.359 4.170 -0.000 0.000 0.291 53 I C 0.538 176.728 176.117 0.121 0.000 1.019 53 I CA -0.090 61.262 61.300 0.088 0.000 1.302 53 I CB 1.190 39.250 38.000 0.101 0.000 1.401 53 I HN 0.291 nan 8.210 nan 0.000 0.485 54 S N 6.585 122.343 115.700 0.097 0.000 2.638 54 S HA 0.825 5.295 4.470 -0.000 0.000 0.302 54 S C -1.066 173.607 174.600 0.121 0.000 1.096 54 S CA -0.712 57.505 58.200 0.029 0.000 0.953 54 S CB 2.021 65.174 63.200 -0.078 0.000 1.107 54 S HN 0.690 nan 8.310 nan 0.000 0.503 55 W N 0.085 121.384 121.300 -0.001 0.000 3.018 55 W HA 0.824 5.483 4.660 -0.002 0.000 0.352 55 W C -1.376 175.140 176.519 -0.005 0.000 1.230 55 W CA -0.719 56.624 57.345 -0.003 0.000 1.162 55 W CB 0.948 30.408 29.460 -0.001 0.000 1.483 55 W HN 0.993 nan 8.180 nan 0.000 0.584 56 E N 1.030 121.473 120.200 0.404 0.000 2.478 56 E HA 0.122 4.472 4.350 -0.000 0.000 0.293 56 E C -1.929 174.819 176.600 0.245 0.000 1.011 56 E CA -0.521 56.021 56.400 0.236 0.000 0.834 56 E CB 2.231 31.950 29.700 0.033 0.000 1.226 56 E HN 0.340 nan 8.360 nan 0.000 0.419 57 Q N 4.952 124.887 119.800 0.225 0.000 2.361 57 Q HA 0.253 4.593 4.340 -0.000 0.000 0.250 57 Q C 0.530 176.578 176.000 0.079 0.000 1.023 57 Q CA -0.054 55.831 55.803 0.138 0.000 0.915 57 Q CB 0.634 29.450 28.738 0.130 0.000 1.238 57 Q HN 0.620 nan 8.270 nan 0.000 0.451 58 I N 1.334 121.940 120.570 0.060 0.000 2.406 58 I HA 0.148 4.318 4.170 -0.000 0.000 0.249 58 I C 0.704 176.836 176.117 0.025 0.000 1.122 58 I CA 0.885 62.208 61.300 0.037 0.000 1.431 58 I CB -0.999 37.023 38.000 0.037 0.000 1.087 58 I HN 0.589 nan 8.210 nan 0.000 0.424 59 A N 0.206 123.039 122.820 0.021 0.000 2.564 59 A HA 0.599 4.919 4.320 -0.000 0.000 0.291 59 A C -0.743 176.842 177.584 0.001 0.000 1.102 59 A CA -0.481 51.559 52.037 0.005 0.000 0.660 59 A CB 1.164 20.159 19.000 -0.010 0.000 1.283 59 A HN 0.069 nan 8.150 nan 0.000 0.430 60 N N 0.791 119.487 118.700 -0.006 0.000 2.703 60 N HA 0.355 5.095 4.740 -0.000 0.000 0.283 60 N C -0.846 174.658 175.510 -0.009 0.000 1.851 60 N CA -0.050 52.997 53.050 -0.005 0.000 0.826 60 N CB 0.312 38.801 38.487 0.003 0.000 1.239 60 N HN 0.749 nan 8.380 nan 0.000 0.495 61 I N -3.162 117.393 120.570 -0.025 0.000 2.982 61 I HA 0.606 4.776 4.170 -0.000 0.000 0.312 61 I C 0.053 176.161 176.117 -0.016 0.000 1.041 61 I CA -0.897 60.390 61.300 -0.023 0.000 1.053 61 I CB 1.477 39.455 38.000 -0.038 0.000 1.248 61 I HN -0.135 nan 8.210 nan 0.000 0.471 62 D N 2.333 122.734 120.400 0.001 0.000 2.383 62 D HA 0.042 4.682 4.640 -0.000 0.000 0.252 62 D C 1.273 177.578 176.300 0.007 0.000 1.166 62 D CA 0.209 54.222 54.000 0.021 0.000 0.879 62 D CB 1.543 42.356 40.800 0.022 0.000 1.164 62 D HN 0.710 nan 8.370 nan 0.000 0.462 63 S N 2.080 117.794 115.700 0.024 0.000 2.440 63 S HA -0.209 4.261 4.470 -0.000 0.000 0.238 63 S C 1.733 176.381 174.600 0.080 0.000 1.010 63 S CA 1.241 59.466 58.200 0.041 0.000 0.972 63 S CB -0.438 62.847 63.200 0.142 0.000 0.774 63 S HN 0.453 nan 8.310 nan 0.000 0.501 64 S N 1.546 117.284 115.700 0.063 0.000 2.500 64 S HA 0.040 4.510 4.470 -0.000 0.000 0.239 64 S C 0.693 175.299 174.600 0.011 0.000 0.989 64 S CA 0.173 58.400 58.200 0.045 0.000 0.951 64 S CB -0.556 62.661 63.200 0.028 0.000 0.759 64 S HN 0.559 nan 8.310 nan 0.000 0.523 68 D N 0.658 120.676 120.400 -0.637 0.000 2.133 68 D HA -0.161 4.478 4.640 -0.000 0.000 0.195 68 D C 1.765 177.889 176.300 -0.293 0.000 0.997 68 D CA 2.094 55.762 54.000 -0.554 0.000 0.840 68 D CB -0.132 40.484 40.800 -0.306 0.000 0.947 68 D HN 0.885 nan 8.370 nan 0.000 0.452 69 E N 0.472 120.549 120.200 -0.205 0.000 2.058 69 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 69 E C 2.279 178.842 176.600 -0.061 0.000 0.997 69 E CA 0.812 57.151 56.400 -0.101 0.000 0.801 69 E CB -0.143 29.507 29.700 -0.083 0.000 0.746 69 E HN 0.277 nan 8.360 nan 0.000 0.450 70 I N -0.093 120.426 120.570 -0.085 0.000 2.179 70 I HA -0.273 3.896 4.170 -0.000 0.000 0.242 70 I C 2.226 178.412 176.117 0.116 0.000 1.088 70 I CA 0.935 62.237 61.300 0.004 0.000 1.357 70 I CB -0.502 37.497 38.000 -0.001 0.000 1.051 70 I HN 0.285 nan 8.210 nan 0.000 0.409 71 W N 1.223 122.403 121.300 -0.199 0.000 2.315 71 W HA -0.213 4.447 4.660 -0.001 0.000 0.323 71 W C 2.518 178.947 176.519 -0.151 0.000 1.233 71 W CA 0.988 58.124 57.345 -0.349 0.000 1.267 71 W CB -1.451 27.407 29.460 -1.004 0.000 1.160 71 W HN 0.093 nan 8.180 nan 0.000 0.474 72 L N -0.424 120.869 121.223 0.116 0.000 2.013 72 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 72 L C 2.665 179.608 176.870 0.122 0.000 1.073 72 L CA 1.924 56.861 54.840 0.162 0.000 0.753 72 L CB -0.930 41.190 42.059 0.102 0.000 0.890 72 L HN -0.046 nan 8.230 nan 0.000 0.432 73 R N -0.149 120.398 120.500 0.078 0.000 2.105 73 R HA -0.216 4.124 4.340 -0.000 0.000 0.239 73 R C 2.221 178.556 176.300 0.059 0.000 1.135 73 R CA 1.497 57.629 56.100 0.054 0.000 0.967 73 R CB -0.200 30.120 30.300 0.034 0.000 0.861 73 R HN 0.165 nan 8.270 nan 0.000 0.442 74 L N -0.124 121.153 121.223 0.090 0.000 2.131 74 L HA 0.107 4.447 4.340 -0.000 0.000 0.206 74 L C 2.138 179.041 176.870 0.055 0.000 1.087 74 L CA 1.845 56.728 54.840 0.073 0.000 0.767 74 L CB -0.503 41.621 42.059 0.109 0.000 0.917 74 L HN 0.241 nan 8.230 nan 0.000 0.441 75 A N -0.832 122.058 122.820 0.118 0.000 1.930 75 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 75 A C 2.296 179.892 177.584 0.021 0.000 1.175 75 A CA 1.691 53.780 52.037 0.086 0.000 0.627 75 A CB -0.356 18.754 19.000 0.184 0.000 0.815 75 A HN 0.432 nan 8.150 nan 0.000 0.443 76 K N -0.480 119.942 120.400 0.036 0.000 2.062 76 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 76 K C 2.145 178.728 176.600 -0.029 0.000 1.051 76 K CA 1.383 57.675 56.287 0.008 0.000 0.941 76 K CB -0.101 32.412 32.500 0.023 0.000 0.719 76 K HN 0.235 nan 8.250 nan 0.000 0.440 77 K N 1.709 122.090 120.400 -0.031 0.000 2.063 77 K HA -0.082 4.238 4.320 -0.000 0.000 0.208 77 K C 1.680 178.201 176.600 -0.132 0.000 1.048 77 K CA 1.406 57.657 56.287 -0.060 0.000 0.928 77 K CB -0.302 32.174 32.500 -0.041 0.000 0.713 77 K HN 0.109 nan 8.250 nan 0.000 0.442 78 I N -0.027 120.435 120.570 -0.180 0.000 2.353 78 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 78 I C 2.200 178.044 176.117 -0.453 0.000 1.119 78 I CA 0.951 62.012 61.300 -0.397 0.000 1.417 78 I CB -0.348 37.422 38.000 -0.385 0.000 1.078 78 I HN 0.194 nan 8.210 nan 0.000 0.421 79 A N 1.183 123.883 122.820 -0.199 0.000 1.883 79 A HA -0.299 4.020 4.320 -0.000 0.000 0.217 79 A C 2.374 179.931 177.584 -0.045 0.000 1.186 79 A CA 2.282 54.274 52.037 -0.074 0.000 0.624 79 A CB -0.610 18.378 19.000 -0.020 0.000 0.822 79 A HN 0.400 nan 8.150 nan 0.000 0.444 80 K N -0.304 120.060 120.400 -0.061 0.000 2.057 80 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 80 K C 1.895 178.476 176.600 -0.032 0.000 1.049 80 K CA 1.437 57.705 56.287 -0.033 0.000 0.931 80 K CB -0.366 32.114 32.500 -0.034 0.000 0.714 80 K HN 0.446 nan 8.250 nan 0.000 0.440 81 L N 0.141 121.307 121.223 -0.096 0.000 2.012 81 L HA -0.180 4.159 4.340 -0.000 0.000 0.210 81 L C 2.430 179.348 176.870 0.081 0.000 1.073 81 L CA 1.163 55.963 54.840 -0.067 0.000 0.748 81 L CB -0.507 41.454 42.059 -0.164 0.000 0.891 81 L HN 0.163 nan 8.230 nan 0.000 0.431 82 F N 0.186 120.131 119.950 -0.008 0.000 2.171 82 F HA -0.162 4.365 4.527 -0.000 0.000 0.300 82 F C 2.589 178.383 175.800 -0.011 0.000 1.090 82 F CA 0.848 58.842 58.000 -0.010 0.000 1.293 82 F CB -1.317 37.677 39.000 -0.010 0.000 1.013 82 F HN 0.035 nan 8.300 nan 0.000 0.486 83 A N -0.077 122.849 122.820 0.176 0.000 2.119 83 A HA -0.138 4.181 4.320 -0.000 0.000 0.217 83 A C 1.734 179.354 177.584 0.060 0.000 1.153 83 A CA 1.333 53.426 52.037 0.093 0.000 0.692 83 A CB -0.875 18.161 19.000 0.059 0.000 0.799 83 A HN 0.542 nan 8.150 nan 0.000 0.458 84 E N -1.762 118.475 120.200 0.061 0.000 2.496 84 E HA 0.411 4.761 4.350 -0.000 0.000 0.200 84 E C 0.776 177.401 176.600 0.041 0.000 1.016 84 E CA 0.432 56.854 56.400 0.036 0.000 0.962 84 E CB -0.275 29.435 29.700 0.017 0.000 1.071 84 E HN 0.576 nan 8.360 nan 0.000 0.457 85 G N 1.265 110.102 108.800 0.062 0.000 2.231 85 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.206 85 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.206 85 G C 0.263 175.201 174.900 0.064 0.000 0.996 85 G CA -0.147 44.980 45.100 0.046 0.000 0.645 85 G HN 0.299 nan 8.290 nan 0.000 0.498 86 I N 1.846 122.487 120.570 0.119 0.000 2.710 86 I HA 0.073 4.243 4.170 -0.000 0.000 0.286 86 I C 0.947 177.161 176.117 0.161 0.000 1.181 86 I CA 0.320 61.712 61.300 0.153 0.000 1.430 86 I CB 0.623 38.738 38.000 0.191 0.000 1.367 86 I HN 0.060 nan 8.210 nan 0.000 0.577 87 D N 4.331 124.780 120.400 0.081 0.000 2.301 87 D HA 0.151 4.791 4.640 -0.000 0.000 0.206 87 D C 0.635 176.913 176.300 -0.037 0.000 0.979 87 D CA 0.558 54.546 54.000 -0.020 0.000 0.874 87 D CB 0.812 41.599 40.800 -0.021 0.000 0.968 87 D HN 0.741 nan 8.370 nan 0.000 0.510 88 G N -0.482 108.397 108.800 0.131 0.000 2.601 88 G HA2 0.465 4.425 3.960 -0.000 0.000 0.291 88 G HA3 0.465 4.425 3.960 -0.000 0.000 0.291 88 G C -1.762 173.298 174.900 0.268 0.000 1.456 88 G CA -0.407 44.807 45.100 0.190 0.000 0.804 88 G HN -0.073 nan 8.290 nan 0.000 0.499 89 V N 0.100 120.167 119.914 0.255 0.000 2.709 89 V HA 0.654 4.774 4.120 -0.000 0.000 0.308 89 V C -0.382 175.757 176.094 0.075 0.000 1.062 89 V CA -0.728 61.652 62.300 0.132 0.000 0.901 89 V CB 1.865 33.716 31.823 0.047 0.000 1.003 89 V HN 0.676 nan 8.190 nan 0.000 0.425 90 V N 5.702 125.645 119.914 0.047 0.000 2.513 90 V HA 0.547 4.667 4.120 -0.000 0.000 0.299 90 V C -0.308 175.806 176.094 0.033 0.000 1.035 90 V CA -0.448 61.868 62.300 0.028 0.000 0.889 90 V CB 1.873 33.705 31.823 0.016 0.000 0.988 90 V HN 0.671 nan 8.190 nan 0.000 0.440 91 I N 4.079 124.667 120.570 0.030 0.000 2.382 91 I HA 0.364 4.534 4.170 -0.000 0.000 0.286 91 I C 0.410 176.570 176.117 0.071 0.000 1.002 91 I CA -0.399 60.935 61.300 0.057 0.000 1.135 91 I CB 2.007 40.050 38.000 0.072 0.000 1.288 91 I HN 0.669 nan 8.210 nan 0.000 0.448 92 T N 2.106 116.704 114.554 0.074 0.000 2.817 92 T HA 0.392 4.742 4.350 -0.000 0.000 0.293 92 T C -0.434 174.343 174.700 0.129 0.000 0.964 92 T CA -0.404 61.741 62.100 0.076 0.000 1.085 92 T CB 1.229 70.119 68.868 0.037 0.000 0.921 92 T HN 0.577 nan 8.240 nan 0.000 0.502 93 H N 0.792 119.873 119.070 0.018 0.000 3.086 93 H HA 0.397 4.953 4.556 0.000 0.000 0.353 93 H C 0.355 175.717 175.328 0.057 0.000 1.134 93 H CA -0.337 55.736 56.048 0.041 0.000 1.248 93 H CB 1.558 31.340 29.762 0.033 0.000 1.878 93 H HN 1.070 nan 8.280 nan 0.000 0.527 94 G N 1.117 110.006 108.800 0.149 0.000 2.647 94 G HA2 0.062 4.022 3.960 -0.000 0.000 0.234 94 G HA3 0.062 4.022 3.960 -0.000 0.000 0.234 94 G C 1.159 176.298 174.900 0.399 0.000 1.252 94 G CA 0.434 45.675 45.100 0.234 0.000 0.846 94 G HN 0.697 nan 8.290 nan 0.000 0.589 95 T N -1.680 113.069 114.554 0.325 0.000 3.014 95 T HA -0.046 4.303 4.350 -0.000 0.000 0.263 95 T C 1.536 176.484 174.700 0.413 0.000 1.078 95 T CA 1.323 63.685 62.100 0.438 0.000 1.135 95 T CB -0.057 69.123 68.868 0.521 0.000 0.895 95 T HN 0.361 nan 8.240 nan 0.000 0.480 96 D N 2.565 123.134 120.400 0.283 0.000 2.116 96 D HA -0.050 4.590 4.640 -0.000 0.000 0.193 96 D C 1.546 177.982 176.300 0.227 0.000 0.998 96 D CA 1.928 56.051 54.000 0.205 0.000 0.836 96 D CB -0.512 40.378 40.800 0.150 0.000 0.951 96 D HN 0.707 nan 8.370 nan 0.000 0.449 100 E N 1.603 121.886 120.200 0.138 0.000 2.028 100 E HA -0.027 4.323 4.350 -0.000 0.000 0.190 100 E C 1.620 178.161 176.600 -0.098 0.000 0.984 100 E CA 1.947 58.457 56.400 0.183 0.000 0.800 100 E CB -0.005 29.957 29.700 0.438 0.000 0.758 100 E HN 0.210 nan 8.360 nan 0.000 0.448 101 T N 1.191 115.684 114.554 -0.102 0.000 2.759 101 T HA -0.186 4.164 4.350 -0.000 0.000 0.269 101 T C 1.961 176.466 174.700 -0.325 0.000 1.042 101 T CA 1.233 63.091 62.100 -0.403 0.000 1.140 101 T CB -0.223 68.601 68.868 -0.073 0.000 0.864 101 T HN 0.230 nan 8.240 nan 0.000 0.455 102 A N 0.468 123.172 122.820 -0.193 0.000 1.898 102 A HA -0.049 4.270 4.320 -0.000 0.000 0.216 102 A C 2.123 179.672 177.584 -0.059 0.000 1.181 102 A CA 1.201 53.163 52.037 -0.124 0.000 0.620 102 A CB -0.913 18.025 19.000 -0.104 0.000 0.819 102 A HN 0.510 nan 8.150 nan 0.000 0.442 103 Y N -0.778 119.413 120.300 -0.182 0.000 2.242 103 Y HA -0.131 4.419 4.550 -0.000 0.000 0.291 103 Y C 1.909 177.678 175.900 -0.220 0.000 1.137 103 Y CA 0.948 58.948 58.100 -0.167 0.000 1.181 103 Y CB -0.697 37.695 38.460 -0.113 0.000 0.989 103 Y HN 0.368 nan 8.280 nan 0.000 0.527 104 F N -0.038 119.588 119.950 -0.540 0.000 2.102 104 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 104 F C 1.953 177.473 175.800 -0.466 0.000 1.105 104 F CA 1.750 59.345 58.000 -0.674 0.000 1.239 104 F CB -0.487 37.823 39.000 -1.150 0.000 0.991 104 F HN -0.015 nan 8.300 nan 0.000 0.474 105 L N 0.186 121.267 121.223 -0.236 0.000 2.131 105 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 105 L C 2.148 178.886 176.870 -0.219 0.000 1.092 105 L CA 1.528 56.254 54.840 -0.189 0.000 0.759 105 L CB -0.946 41.065 42.059 -0.080 0.000 0.903 105 L HN 0.237 nan 8.230 nan 0.000 0.435 106 N N 0.501 119.079 118.700 -0.204 0.000 2.205 106 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 106 N C 1.508 176.919 175.510 -0.165 0.000 1.015 106 N CA 1.281 54.253 53.050 -0.131 0.000 0.862 106 N CB 0.007 38.475 38.487 -0.032 0.000 0.986 106 N HN 0.274 nan 8.380 nan 0.000 0.429 107 L N -1.371 119.637 121.223 -0.357 0.000 2.640 107 L HA 0.232 4.572 4.340 -0.000 0.000 0.230 107 L C 1.163 177.848 176.870 -0.309 0.000 1.123 107 L CA 0.585 55.224 54.840 -0.334 0.000 0.900 107 L CB 0.303 42.030 42.059 -0.553 0.000 1.146 107 L HN 0.236 nan 8.230 nan 0.000 0.484 108 T N -4.147 110.177 114.554 -0.383 0.000 2.958 108 T HA 0.347 4.697 4.350 -0.000 0.000 0.256 108 T C 0.606 175.203 174.700 -0.172 0.000 0.983 108 T CA -0.122 61.770 62.100 -0.346 0.000 0.924 108 T CB 0.279 68.766 68.868 -0.634 0.000 1.136 108 T HN -0.057 nan 8.240 nan 0.000 0.506 109 I N 2.397 122.896 120.570 -0.118 0.000 2.365 109 I HA 0.344 4.514 4.170 -0.000 0.000 0.291 109 I C 0.721 176.848 176.117 0.017 0.000 1.004 109 I CA -0.811 60.477 61.300 -0.021 0.000 1.311 109 I CB 1.425 39.440 38.000 0.025 0.000 1.401 109 I HN -0.118 nan 8.210 nan 0.000 0.491 110 K N 3.965 124.391 120.400 0.043 0.000 2.446 110 K HA 0.184 4.504 4.320 -0.000 0.000 0.203 110 K C 0.174 176.805 176.600 0.052 0.000 1.027 110 K CA 0.046 56.351 56.287 0.029 0.000 1.166 110 K CB 0.380 32.887 32.500 0.011 0.000 0.869 110 K HN 0.548 nan 8.250 nan 0.000 0.504 111 S N 0.229 115.989 115.700 0.100 0.000 2.621 111 S HA 0.283 4.753 4.470 -0.000 0.000 0.302 111 S C 0.177 174.769 174.600 -0.013 0.000 1.093 111 S CA -0.559 57.660 58.200 0.033 0.000 1.017 111 S CB 1.448 64.667 63.200 0.031 0.000 1.077 111 S HN 0.007 nan 8.310 nan 0.000 0.517 112 D N 1.293 121.640 120.400 -0.088 0.000 2.354 112 D HA 0.168 4.808 4.640 -0.000 0.000 0.209 112 D C 0.029 176.245 176.300 -0.140 0.000 1.015 112 D CA 0.443 54.401 54.000 -0.069 0.000 0.867 112 D CB 0.164 40.923 40.800 -0.068 0.000 0.933 112 D HN 0.481 nan 8.370 nan 0.000 0.520 113 K N 1.670 121.885 120.400 -0.308 0.000 2.414 113 K HA 0.123 4.443 4.320 -0.000 0.000 0.272 113 K C -2.455 174.012 176.600 -0.221 0.000 0.993 113 K CA -1.216 54.812 56.287 -0.432 0.000 0.964 113 K CB 0.209 32.097 32.500 -1.019 0.000 0.925 113 K HN -0.095 nan 8.250 nan 0.000 0.487 114 P HA 0.022 nan 4.420 nan 0.000 0.271 114 P C -1.019 176.353 177.300 0.120 0.000 1.220 114 P CA -0.106 62.996 63.100 0.003 0.000 0.768 114 P CB 0.629 32.329 31.700 -0.001 0.000 0.848 115 V N 5.229 125.205 119.914 0.103 0.000 2.444 115 V HA 0.331 4.451 4.120 -0.000 0.000 0.294 115 V C -0.085 176.027 176.094 0.030 0.000 1.022 115 V CA -0.560 61.805 62.300 0.107 0.000 0.850 115 V CB 2.113 34.002 31.823 0.110 0.000 0.992 115 V HN 0.204 nan 8.190 nan 0.000 0.426 116 V N 6.327 126.252 119.914 0.018 0.000 2.487 116 V HA 0.521 4.641 4.120 -0.000 0.000 0.298 116 V C -0.482 175.593 176.094 -0.032 0.000 1.028 116 V CA -0.648 61.641 62.300 -0.018 0.000 0.860 116 V CB 1.737 33.548 31.823 -0.021 0.000 0.991 116 V HN 0.607 nan 8.190 nan 0.000 0.427 117 L N 4.944 126.126 121.223 -0.068 0.000 2.325 117 L HA 0.758 5.098 4.340 -0.000 0.000 0.279 117 L C -0.120 176.688 176.870 -0.105 0.000 1.054 117 L CA -0.001 54.791 54.840 -0.082 0.000 0.804 117 L CB 1.708 43.679 42.059 -0.147 0.000 1.200 117 L HN 0.519 nan 8.230 nan 0.000 0.436 118 V N 1.617 121.491 119.914 -0.066 0.000 3.049 118 V HA 0.998 5.118 4.120 -0.000 0.000 0.309 118 V C -0.386 175.687 176.094 -0.035 0.000 1.148 118 V CA 0.209 62.462 62.300 -0.078 0.000 0.990 118 V CB 2.035 33.827 31.823 -0.051 0.000 1.039 118 V HN 0.806 nan 8.190 nan 0.000 0.430 119 G N 2.546 111.317 108.800 -0.048 0.000 2.706 119 G HA2 0.981 4.941 3.960 -0.000 0.000 0.307 119 G HA3 0.981 4.941 3.960 -0.000 0.000 0.307 119 G C -1.044 173.864 174.900 0.014 0.000 1.307 119 G CA -0.023 45.083 45.100 0.010 0.000 0.790 119 G HN 1.591 nan 8.290 nan 0.000 0.503 123 P HA -0.024 nan 4.420 nan 0.000 0.271 123 P C 0.500 177.674 177.300 -0.209 0.000 1.218 123 P CA -0.054 62.794 63.100 -0.420 0.000 0.780 123 P CB 0.895 32.280 31.700 -0.526 0.000 0.901 124 S N 0.673 116.291 115.700 -0.138 0.000 2.465 124 S HA -0.161 4.309 4.470 -0.000 0.000 0.241 124 S C 1.466 176.024 174.600 -0.071 0.000 1.000 124 S CA 1.773 59.928 58.200 -0.075 0.000 0.964 124 S CB -1.730 61.450 63.200 -0.032 0.000 0.763 124 S HN 0.662 nan 8.310 nan 0.000 0.512 125 T N -0.586 113.900 114.554 -0.112 0.000 3.088 125 T HA 0.530 4.880 4.350 -0.000 0.000 0.259 125 T C 0.763 175.388 174.700 -0.124 0.000 1.122 125 T CA 0.243 62.265 62.100 -0.131 0.000 1.095 125 T CB -0.332 68.365 68.868 -0.285 0.000 0.930 125 T HN 0.578 nan 8.240 nan 0.000 0.508 126 A N 1.641 124.388 122.820 -0.121 0.000 2.332 126 A HA 0.585 4.905 4.320 -0.000 0.000 0.258 126 A C 0.546 178.090 177.584 -0.065 0.000 1.087 126 A CA -0.756 51.223 52.037 -0.097 0.000 0.802 126 A CB 0.044 18.986 19.000 -0.098 0.000 1.042 126 A HN 0.455 nan 8.150 nan 0.000 0.489 127 I N 0.974 121.513 120.570 -0.052 0.000 2.692 127 I HA -0.004 4.166 4.170 -0.000 0.000 0.284 127 I C 0.717 176.814 176.117 -0.034 0.000 1.159 127 I CA 0.678 61.955 61.300 -0.037 0.000 1.423 127 I CB 0.434 38.417 38.000 -0.029 0.000 1.380 127 I HN 0.848 nan 8.210 nan 0.000 0.580 128 S N 3.271 118.953 115.700 -0.029 0.000 3.614 128 S HA -0.193 4.276 4.470 -0.000 0.000 0.360 128 S C 0.575 175.157 174.600 -0.030 0.000 1.023 128 S CA 0.523 58.708 58.200 -0.025 0.000 1.114 128 S CB -1.327 61.861 63.200 -0.020 0.000 0.907 128 S HN 0.912 nan 8.310 nan 0.000 0.470 129 A N 0.455 123.253 122.820 -0.037 0.000 2.561 129 A HA 0.213 4.533 4.320 -0.000 0.000 0.234 129 A C 1.263 178.827 177.584 -0.033 0.000 1.055 129 A CA 0.536 52.546 52.037 -0.045 0.000 0.756 129 A CB 0.172 19.142 19.000 -0.051 0.000 0.986 129 A HN 0.425 nan 8.150 nan 0.000 0.505 130 D N 1.841 122.221 120.400 -0.034 0.000 2.162 130 D HA 0.012 4.652 4.640 -0.000 0.000 0.205 130 D C 2.063 178.354 176.300 -0.015 0.000 0.964 130 D CA 1.730 55.719 54.000 -0.019 0.000 0.847 130 D CB -0.280 40.511 40.800 -0.015 0.000 0.988 130 D HN 0.598 nan 8.370 nan 0.000 0.480 131 G N 1.030 109.816 108.800 -0.023 0.000 2.418 131 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 131 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 131 G C -0.680 174.218 174.900 -0.003 0.000 1.158 131 G CA 0.568 45.658 45.100 -0.015 0.000 0.771 131 G HN 0.312 nan 8.290 nan 0.000 0.545 132 P HA -0.151 nan 4.420 nan 0.000 0.214 132 P C 1.740 179.065 177.300 0.041 0.000 1.169 132 P CA 1.934 65.040 63.100 0.011 0.000 0.908 132 P CB 0.014 31.711 31.700 -0.005 0.000 0.791 133 K N -0.807 119.608 120.400 0.024 0.000 2.148 133 K HA -0.082 4.237 4.320 -0.000 0.000 0.204 133 K C 1.845 178.492 176.600 0.078 0.000 1.050 133 K CA 1.414 57.726 56.287 0.042 0.000 0.942 133 K CB -0.923 31.576 32.500 -0.001 0.000 0.724 133 K HN -0.087 nan 8.250 nan 0.000 0.446 134 N N 0.516 119.236 118.700 0.034 0.000 2.166 134 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 134 N C 1.488 177.007 175.510 0.014 0.000 1.019 134 N CA 1.195 54.252 53.050 0.011 0.000 0.856 134 N CB -0.293 38.188 38.487 -0.009 0.000 0.993 134 N HN 0.215 nan 8.380 nan 0.000 0.426 135 L N -0.101 121.139 121.223 0.029 0.000 2.027 135 L HA -0.090 4.250 4.340 -0.000 0.000 0.206 135 L C 2.125 179.010 176.870 0.024 0.000 1.074 135 L CA 1.476 56.326 54.840 0.017 0.000 0.745 135 L CB -1.099 40.970 42.059 0.017 0.000 0.898 135 L HN 0.174 nan 8.230 nan 0.000 0.433 136 Y N 0.643 120.925 120.300 -0.029 0.000 2.081 136 Y HA -0.361 4.188 4.550 -0.001 0.000 0.280 136 Y C 2.462 178.341 175.900 -0.035 0.000 1.163 136 Y CA 2.366 60.450 58.100 -0.027 0.000 1.135 136 Y CB -0.415 38.031 38.460 -0.025 0.000 0.970 136 Y HN 0.357 nan 8.280 nan 0.000 0.498 137 N N 0.376 119.154 118.700 0.131 0.000 2.149 137 N HA -0.189 4.551 4.740 -0.000 0.000 0.188 137 N C 1.943 177.386 175.510 -0.112 0.000 1.019 137 N CA 1.437 54.495 53.050 0.013 0.000 0.857 137 N CB -0.798 37.709 38.487 0.034 0.000 0.997 137 N HN 0.570 nan 8.380 nan 0.000 0.426 138 A N 0.481 123.246 122.820 -0.091 0.000 1.902 138 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 138 A C 2.471 179.987 177.584 -0.114 0.000 1.181 138 A CA 1.440 53.422 52.037 -0.091 0.000 0.623 138 A CB -0.764 18.199 19.000 -0.062 0.000 0.818 138 A HN 0.118 nan 8.150 nan 0.000 0.443 139 V N -0.203 119.614 119.914 -0.162 0.000 2.427 139 V HA -0.210 3.909 4.120 -0.000 0.000 0.248 139 V C 3.021 178.985 176.094 -0.217 0.000 1.051 139 V CA 1.769 63.964 62.300 -0.175 0.000 1.048 139 V CB -1.228 30.481 31.823 -0.191 0.000 0.666 139 V HN 0.614 nan 8.190 nan 0.000 0.456 140 A N -0.005 122.618 122.820 -0.328 0.000 1.933 140 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 140 A C 2.164 179.656 177.584 -0.154 0.000 1.175 140 A CA 2.091 53.966 52.037 -0.270 0.000 0.628 140 A CB -0.536 18.284 19.000 -0.300 0.000 0.814 140 A HN 0.456 nan 8.150 nan 0.000 0.444 141 L N -0.513 120.630 121.223 -0.133 0.000 2.017 141 L HA -0.051 4.288 4.340 -0.000 0.000 0.208 141 L C 2.294 179.145 176.870 -0.032 0.000 1.073 141 L CA 2.023 56.813 54.840 -0.084 0.000 0.745 141 L CB -0.582 41.429 42.059 -0.080 0.000 0.894 141 L HN 0.141 nan 8.230 nan 0.000 0.432 142 V N -1.250 118.640 119.914 -0.040 0.000 3.141 142 V HA -0.117 4.003 4.120 -0.000 0.000 0.265 142 V C 2.098 178.180 176.094 -0.020 0.000 1.126 142 V CA 1.199 63.491 62.300 -0.013 0.000 1.141 142 V CB 0.237 32.059 31.823 -0.001 0.000 0.743 142 V HN 0.344 nan 8.190 nan 0.000 0.492 143 V N -0.096 119.794 119.914 -0.041 0.000 3.471 143 V HA 0.125 4.245 4.120 -0.000 0.000 0.258 143 V C 1.073 177.147 176.094 -0.033 0.000 1.192 143 V CA 0.418 62.694 62.300 -0.040 0.000 1.116 143 V CB -0.430 31.358 31.823 -0.057 0.000 0.792 143 V HN 0.643 nan 8.190 nan 0.000 0.459 144 N N 1.004 119.688 118.700 -0.027 0.000 2.454 144 N HA -0.057 4.683 4.740 -0.000 0.000 0.254 144 N C 1.460 176.975 175.510 0.008 0.000 1.228 144 N CA 0.230 53.274 53.050 -0.010 0.000 0.900 144 N CB 0.473 38.963 38.487 0.005 0.000 1.089 144 N HN 0.203 nan 8.380 nan 0.000 0.449 145 K N 2.224 122.625 120.400 0.002 0.000 2.148 145 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 145 K C 0.111 176.706 176.600 -0.009 0.000 1.050 145 K CA 1.139 57.421 56.287 -0.009 0.000 0.942 145 K CB 0.144 32.636 32.500 -0.012 0.000 0.724 145 K HN 0.603 nan 8.250 nan 0.000 0.446 146 E N 0.343 120.563 120.200 0.033 0.000 2.502 146 E HA -0.014 4.336 4.350 -0.000 0.000 0.194 146 E C 1.285 177.800 176.600 -0.141 0.000 1.062 146 E CA 0.472 56.860 56.400 -0.019 0.000 0.867 146 E CB 0.465 30.221 29.700 0.094 0.000 0.888 146 E HN 0.437 nan 8.360 nan 0.000 0.510 147 A N 1.004 123.815 122.820 -0.016 0.000 2.208 147 A HA -0.012 4.307 4.320 -0.000 0.000 0.209 147 A C 1.045 178.569 177.584 -0.100 0.000 1.161 147 A CA 0.165 52.191 52.037 -0.019 0.000 0.782 147 A CB 0.006 19.058 19.000 0.087 0.000 0.816 147 A HN -0.031 nan 8.150 nan 0.000 0.477 148 K N 0.256 120.590 120.400 -0.110 0.000 2.237 148 K HA 0.116 4.435 4.320 -0.000 0.000 0.270 148 K C 0.230 176.769 176.600 -0.101 0.000 1.015 148 K CA -0.035 56.190 56.287 -0.103 0.000 0.949 148 K CB 0.297 32.741 32.500 -0.094 0.000 0.976 148 K HN 0.239 nan 8.250 nan 0.000 0.472 149 N N 1.268 119.934 118.700 -0.055 0.000 2.735 149 N HA -0.167 4.573 4.740 -0.000 0.000 0.248 149 N C -0.167 175.366 175.510 0.037 0.000 1.083 149 N CA 0.759 53.825 53.050 0.026 0.000 0.703 149 N CB -0.326 38.161 38.487 0.000 0.000 1.005 149 N HN 0.487 nan 8.380 nan 0.000 0.550 150 K N -0.016 120.330 120.400 -0.089 0.000 2.361 150 K HA 0.321 4.641 4.320 -0.000 0.000 0.194 150 K C 1.203 177.563 176.600 -0.399 0.000 1.032 150 K CA 0.831 57.003 56.287 -0.192 0.000 1.048 150 K CB -0.053 32.308 32.500 -0.231 0.000 0.842 150 K HN 0.573 nan 8.250 nan 0.000 0.526 151 G N 0.945 109.410 108.800 -0.557 0.000 2.756 151 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.678 151 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.678 151 G C -0.094 174.637 174.900 -0.281 0.000 1.349 151 G CA -0.458 44.181 45.100 -0.769 0.000 0.847 151 G HN -0.058 nan 8.290 nan 0.000 0.548 155 A N 6.243 128.973 122.820 -0.150 0.000 2.277 155 A HA 0.937 5.257 4.320 -0.000 0.000 0.318 155 A C -0.846 176.647 177.584 -0.152 0.000 1.339 155 A CA -0.357 51.598 52.037 -0.136 0.000 0.875 155 A CB 0.617 19.551 19.000 -0.111 0.000 1.158 155 A HN 0.945 nan 8.150 nan 0.000 0.514 156 I N 2.190 122.668 120.570 -0.152 0.000 2.752 156 I HA 0.350 4.520 4.170 -0.000 0.000 0.295 156 I C -0.045 176.030 176.117 -0.070 0.000 1.219 156 I CA -0.400 60.826 61.300 -0.123 0.000 1.030 156 I CB 2.094 39.972 38.000 -0.204 0.000 1.259 156 I HN 0.781 nan 8.210 nan 0.000 0.423 157 N N 4.742 123.416 118.700 -0.044 0.000 2.727 157 N HA -0.225 4.515 4.740 -0.000 0.000 0.249 157 N C -0.053 175.386 175.510 -0.119 0.000 1.048 157 N CA 1.573 54.603 53.050 -0.034 0.000 0.714 157 N CB -0.718 37.785 38.487 0.027 0.000 0.959 157 N HN 0.847 nan 8.380 nan 0.000 0.544 158 D N -3.185 117.099 120.400 -0.194 0.000 2.911 158 D HA -0.207 4.432 4.640 -0.000 0.000 0.199 158 D C -0.485 175.415 176.300 -0.666 0.000 1.041 158 D CA 1.496 55.250 54.000 -0.409 0.000 1.013 158 D CB -0.973 39.560 40.800 -0.445 0.000 1.093 158 D HN 0.708 nan 8.370 nan 0.000 0.431 159 K N 0.358 120.537 120.400 -0.369 0.000 2.138 159 K HA 0.665 4.985 4.320 -0.000 0.000 0.263 159 K C 0.324 176.829 176.600 -0.159 0.000 0.965 159 K CA -0.584 55.555 56.287 -0.248 0.000 0.868 159 K CB 1.816 34.288 32.500 -0.046 0.000 1.083 159 K HN 0.002 nan 8.250 nan 0.000 0.443 160 I N 4.303 124.803 120.570 -0.117 0.000 2.330 160 I HA 0.272 4.442 4.170 -0.000 0.000 0.289 160 I C -0.529 175.589 176.117 0.001 0.000 1.001 160 I CA -0.567 60.687 61.300 -0.078 0.000 1.193 160 I CB 0.604 38.534 38.000 -0.117 0.000 1.345 160 I HN 0.292 nan 8.210 nan 0.000 0.461 161 L N 5.281 126.499 121.223 -0.008 0.000 2.342 161 L HA 0.506 4.846 4.340 -0.000 0.000 0.271 161 L C 0.358 177.219 176.870 -0.016 0.000 1.008 161 L CA -0.697 54.152 54.840 0.016 0.000 0.818 161 L CB 2.195 44.269 42.059 0.026 0.000 1.296 161 L HN 0.619 nan 8.230 nan 0.000 0.427 162 S N 0.856 116.539 115.700 -0.027 0.000 2.584 162 S HA 0.383 4.852 4.470 -0.000 0.000 0.273 162 S C 1.072 175.600 174.600 -0.119 0.000 1.311 162 S CA -0.121 58.028 58.200 -0.085 0.000 1.034 162 S CB 1.777 64.905 63.200 -0.119 0.000 0.939 162 S HN 0.741 nan 8.310 nan 0.000 0.513 163 A N 2.424 125.181 122.820 -0.106 0.000 1.927 163 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 163 A C 2.199 179.705 177.584 -0.130 0.000 1.185 163 A CA 2.138 54.137 52.037 -0.063 0.000 0.639 163 A CB -0.863 18.139 19.000 0.003 0.000 0.820 163 A HN 0.906 nan 8.150 nan 0.000 0.451 164 R N -0.487 119.871 120.500 -0.236 0.000 2.193 164 R HA 0.070 4.410 4.340 -0.000 0.000 0.213 164 R C 1.853 177.771 176.300 -0.637 0.000 1.055 164 R CA 1.655 57.472 56.100 -0.472 0.000 0.995 164 R CB -0.722 29.342 30.300 -0.393 0.000 0.893 164 R HN 0.372 nan 8.270 nan 0.000 0.459 165 G N -0.631 107.857 108.800 -0.521 0.000 2.673 165 G HA2 0.046 4.006 3.960 -0.000 0.000 0.208 165 G HA3 0.046 4.006 3.960 -0.000 0.000 0.208 165 G C -0.203 174.657 174.900 -0.066 0.000 1.128 165 G CA 0.104 45.010 45.100 -0.324 0.000 0.805 165 G HN 0.168 nan 8.290 nan 0.000 0.526 166 V N 1.467 121.350 119.914 -0.052 0.000 2.694 166 V HA 0.378 4.498 4.120 -0.000 0.000 0.306 166 V C -0.462 175.697 176.094 0.108 0.000 1.054 166 V CA 0.303 62.642 62.300 0.065 0.000 1.161 166 V CB 1.156 33.013 31.823 0.056 0.000 0.916 166 V HN 0.018 nan 8.190 nan 0.000 0.490 167 V N 6.604 126.623 119.914 0.174 0.000 2.777 167 V HA 0.353 4.473 4.120 -0.000 0.000 0.306 167 V C -0.191 175.941 176.094 0.063 0.000 1.112 167 V CA -1.159 61.217 62.300 0.127 0.000 0.917 167 V CB 1.952 33.820 31.823 0.076 0.000 1.018 167 V HN 0.915 nan 8.190 nan 0.000 0.426 168 K N 1.950 122.289 120.400 -0.101 0.000 2.383 168 K HA 0.272 4.591 4.320 -0.000 0.000 0.286 168 K C 0.824 177.259 176.600 -0.275 0.000 1.051 168 K CA 0.666 56.600 56.287 -0.589 0.000 0.974 168 K CB 0.791 32.940 32.500 -0.584 0.000 0.968 168 K HN 0.961 nan 8.250 nan 0.000 0.475 169 T N 0.391 114.802 114.554 -0.238 0.000 3.004 169 T HA 0.096 4.446 4.350 -0.000 0.000 0.266 169 T C 0.167 174.847 174.700 -0.033 0.000 0.986 169 T CA -0.250 61.803 62.100 -0.079 0.000 0.902 169 T CB -0.035 68.831 68.868 -0.004 0.000 1.118 169 T HN 0.543 nan 8.240 nan 0.000 0.522 170 H N 1.123 120.103 119.070 -0.150 0.000 2.717 170 H HA 0.495 5.050 4.556 -0.000 0.000 0.366 170 H C 0.433 175.698 175.328 -0.105 0.000 1.132 170 H CA 0.034 56.027 56.048 -0.091 0.000 1.180 170 H CB 2.757 32.489 29.762 -0.051 0.000 1.678 170 H HN 0.152 nan 8.280 nan 0.000 0.537 171 S N 3.129 118.784 115.700 -0.075 0.000 2.524 171 S HA 0.117 4.587 4.470 -0.000 0.000 0.216 171 S C 1.195 175.872 174.600 0.129 0.000 0.987 171 S CA -0.024 58.175 58.200 -0.002 0.000 0.909 171 S CB 0.375 63.529 63.200 -0.076 0.000 0.781 171 S HN 0.590 nan 8.310 nan 0.000 0.521 172 L N -0.078 121.348 121.223 0.338 0.000 2.758 172 L HA 0.355 4.695 4.340 -0.000 0.000 0.234 172 L C 0.718 177.675 176.870 0.144 0.000 1.049 172 L CA -0.151 54.827 54.840 0.231 0.000 0.908 172 L CB -0.157 42.032 42.059 0.216 0.000 1.362 172 L HN 0.258 nan 8.230 nan 0.000 0.499 173 N N 0.805 119.535 118.700 0.051 0.000 2.508 173 N HA 0.029 4.769 4.740 -0.000 0.000 0.264 173 N C 0.974 176.454 175.510 -0.050 0.000 1.216 173 N CA 0.020 52.951 53.050 -0.199 0.000 0.943 173 N CB 2.345 40.439 38.487 -0.655 0.000 1.113 173 N HN -0.181 nan 8.380 nan 0.000 0.447 174 V N 1.764 121.660 119.914 -0.029 0.000 2.469 174 V HA -0.212 3.908 4.120 -0.000 0.000 0.251 174 V C 0.660 176.784 176.094 0.050 0.000 1.064 174 V CA 1.505 63.819 62.300 0.024 0.000 1.066 174 V CB -0.540 31.289 31.823 0.010 0.000 0.667 174 V HN 0.677 nan 8.190 nan 0.000 0.461 175 D N -0.382 120.024 120.400 0.010 0.000 2.483 175 D HA 0.413 5.053 4.640 -0.000 0.000 0.220 175 D C 0.578 176.908 176.300 0.050 0.000 1.173 175 D CA 0.600 54.628 54.000 0.046 0.000 0.964 175 D CB 0.895 41.708 40.800 0.023 0.000 1.046 175 D HN 0.239 nan 8.370 nan 0.000 0.517 176 A N 3.315 126.214 122.820 0.131 0.000 2.324 176 A HA 0.262 4.582 4.320 -0.000 0.000 0.220 176 A C 0.026 177.505 177.584 -0.175 0.000 1.209 176 A CA -0.120 51.925 52.037 0.013 0.000 0.918 176 A CB 0.236 19.227 19.000 -0.015 0.000 0.959 176 A HN 0.409 nan 8.150 nan 0.000 0.507 177 F N 0.141 120.128 119.950 0.062 0.000 2.532 177 F HA 0.597 5.123 4.527 -0.000 0.000 0.321 177 F C 0.511 176.346 175.800 0.058 0.000 1.089 177 F CA -0.069 57.964 58.000 0.056 0.000 0.926 177 F CB 2.398 41.420 39.000 0.036 0.000 1.168 177 F HN 0.118 nan 8.300 nan 0.000 0.459 178 S N -0.194 115.641 115.700 0.225 0.000 2.656 178 S HA 0.627 5.097 4.470 -0.000 0.000 0.273 178 S C -1.369 173.325 174.600 0.157 0.000 1.168 178 S CA -1.026 57.277 58.200 0.171 0.000 0.817 178 S CB 1.604 64.882 63.200 0.129 0.000 1.146 178 S HN 0.323 nan 8.310 nan 0.000 0.475 179 S N 2.461 118.251 115.700 0.150 0.000 2.505 179 S HA 0.419 4.889 4.470 -0.000 0.000 0.280 179 S C -2.089 172.611 174.600 0.168 0.000 1.197 179 S CA -1.197 57.102 58.200 0.164 0.000 1.138 179 S CB 0.854 64.168 63.200 0.190 0.000 1.010 179 S HN 0.554 nan 8.310 nan 0.000 0.480 180 P HA -0.134 nan 4.420 nan 0.000 0.216 180 P C 0.693 178.055 177.300 0.105 0.000 1.150 180 P CA 1.297 64.462 63.100 0.109 0.000 0.843 180 P CB 0.245 32.001 31.700 0.093 0.000 0.787 181 D N -2.324 118.165 120.400 0.148 0.000 2.369 181 D HA 0.079 4.718 4.640 -0.000 0.000 0.231 181 D C 1.852 178.152 176.300 -0.001 0.000 0.967 181 D CA 0.799 54.830 54.000 0.052 0.000 0.905 181 D CB -0.414 40.395 40.800 0.015 0.000 1.044 181 D HN 0.186 nan 8.370 nan 0.000 0.487 182 F N 1.186 121.162 119.950 0.043 0.000 2.317 182 F HA 0.213 4.740 4.527 -0.000 0.000 0.293 182 F C 1.520 177.359 175.800 0.066 0.000 1.085 182 F CA 0.739 58.769 58.000 0.050 0.000 1.390 182 F CB 0.168 39.196 39.000 0.048 0.000 1.077 182 F HN -0.041 nan 8.300 nan 0.000 0.517 183 G N 1.165 110.122 108.800 0.261 0.000 2.722 183 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.686 183 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.686 183 G C -1.158 173.872 174.900 0.217 0.000 1.282 183 G CA -1.025 44.195 45.100 0.200 0.000 0.817 183 G HN 0.099 nan 8.290 nan 0.000 0.605 184 D N 0.714 121.238 120.400 0.207 0.000 2.548 184 D HA 0.100 4.740 4.640 -0.000 0.000 0.231 184 D C 1.940 178.379 176.300 0.231 0.000 1.142 184 D CA 0.004 54.127 54.000 0.206 0.000 0.866 184 D CB 0.509 41.451 40.800 0.237 0.000 1.190 184 D HN 0.400 nan 8.370 nan 0.000 0.469 185 L N 0.585 121.918 121.223 0.183 0.000 2.056 185 L HA 0.069 4.409 4.340 -0.000 0.000 0.207 185 L C 1.475 178.462 176.870 0.195 0.000 1.078 185 L CA 1.449 56.423 54.840 0.224 0.000 0.749 185 L CB -0.344 41.856 42.059 0.236 0.000 0.901 185 L HN 0.591 nan 8.230 nan 0.000 0.433 186 G N -3.036 105.772 108.800 0.014 0.000 2.489 186 G HA2 0.347 4.307 3.960 -0.000 0.000 0.305 186 G HA3 0.347 4.307 3.960 -0.000 0.000 0.305 186 G C -2.441 172.324 174.900 -0.225 0.000 1.311 186 G CA -0.424 44.460 45.100 -0.360 0.000 0.813 186 G HN -0.210 nan 8.290 nan 0.000 0.480 187 Y N -0.727 119.313 120.300 -0.432 0.000 2.545 187 Y HA 0.751 5.301 4.550 0.000 0.000 0.348 187 Y C -0.584 175.280 175.900 -0.061 0.000 1.002 187 Y CA -1.014 57.003 58.100 -0.139 0.000 1.039 187 Y CB 2.120 40.580 38.460 -0.001 0.000 1.271 187 Y HN 0.447 nan 8.280 nan 0.000 0.467 188 I N 5.684 126.095 120.570 -0.265 0.000 2.411 188 I HA 0.352 4.522 4.170 -0.000 0.000 0.284 188 I C -1.270 174.908 176.117 0.102 0.000 1.012 188 I CA -0.955 60.310 61.300 -0.058 0.000 1.119 188 I CB 1.441 39.349 38.000 -0.154 0.000 1.261 188 I HN 0.227 nan 8.210 nan 0.000 0.448 189 V N 5.120 125.220 119.914 0.311 0.000 2.311 189 V HA 0.213 4.333 4.120 -0.000 0.000 0.275 189 V C -0.136 176.074 176.094 0.194 0.000 1.022 189 V CA -0.550 61.927 62.300 0.295 0.000 0.830 189 V CB 0.760 32.801 31.823 0.363 0.000 1.012 189 V HN 0.769 nan 8.190 nan 0.000 0.452 190 D N 4.791 125.268 120.400 0.127 0.000 2.697 190 D HA -0.198 4.442 4.640 -0.000 0.000 0.235 190 D C 1.381 177.768 176.300 0.145 0.000 1.167 190 D CA 1.724 55.777 54.000 0.089 0.000 0.656 190 D CB -1.039 39.797 40.800 0.059 0.000 1.025 190 D HN 1.327 nan 8.370 nan 0.000 0.419 191 G N -1.010 107.917 108.800 0.211 0.000 2.234 191 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.260 191 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.260 191 G C 0.238 175.161 174.900 0.038 0.000 0.987 191 G CA 0.512 45.752 45.100 0.234 0.000 0.625 191 G HN 0.369 nan 8.290 nan 0.000 0.532 192 K N 0.964 121.376 120.400 0.020 0.000 2.227 192 K HA 0.606 4.926 4.320 -0.000 0.000 0.280 192 K C 0.134 176.541 176.600 -0.322 0.000 1.041 192 K CA -0.512 55.688 56.287 -0.145 0.000 0.905 192 K CB 2.269 34.723 32.500 -0.077 0.000 1.068 192 K HN 0.150 nan 8.250 nan 0.000 0.470 193 V N 4.457 124.061 119.914 -0.517 0.000 2.439 193 V HA 0.392 4.512 4.120 -0.000 0.000 0.282 193 V C -0.492 175.073 176.094 -0.882 0.000 1.039 193 V CA -0.608 61.352 62.300 -0.567 0.000 0.913 193 V CB 0.137 31.687 31.823 -0.455 0.000 0.983 193 V HN 0.472 nan 8.190 nan 0.000 0.460 194 F N 4.392 124.112 119.950 -0.382 0.000 2.499 194 F HA 0.606 5.132 4.527 -0.000 0.000 0.333 194 F C -0.296 175.120 175.800 -0.641 0.000 1.138 194 F CA -0.565 57.228 58.000 -0.344 0.000 0.945 194 F CB 1.263 40.151 39.000 -0.187 0.000 1.181 194 F HN 0.273 nan 8.300 nan 0.000 0.435 195 F N 2.412 122.313 119.950 -0.082 0.000 2.385 195 F HA 0.326 4.853 4.527 -0.000 0.000 0.336 195 F C 0.331 176.117 175.800 -0.022 0.000 1.100 195 F CA -0.258 57.669 58.000 -0.122 0.000 1.116 195 F CB 0.714 39.697 39.000 -0.028 0.000 1.166 195 F HN 0.451 nan 8.300 nan 0.000 0.511 196 Y N -0.125 120.355 120.300 0.301 0.000 2.607 196 Y HA 0.241 4.791 4.550 -0.000 0.000 0.276 196 Y C 0.290 176.294 175.900 0.174 0.000 1.117 196 Y CA -0.645 57.573 58.100 0.198 0.000 1.273 196 Y CB -0.262 38.289 38.460 0.153 0.000 1.282 196 Y HN 0.436 nan 8.280 nan 0.000 0.514 197 N N -0.392 118.514 118.700 0.344 0.000 2.262 197 N HA 0.281 5.021 4.740 -0.000 0.000 0.295 197 N C -1.459 174.148 175.510 0.162 0.000 1.161 197 N CA -0.728 52.461 53.050 0.233 0.000 0.767 197 N CB 1.388 40.014 38.487 0.231 0.000 1.499 197 N HN -0.026 nan 8.380 nan 0.000 0.476 198 N N 0.089 118.859 118.700 0.116 0.000 2.419 198 N HA 0.296 5.036 4.740 -0.000 0.000 0.277 198 N C -1.075 174.502 175.510 0.112 0.000 1.006 198 N CA -0.473 52.623 53.050 0.076 0.000 0.923 198 N CB 1.745 40.267 38.487 0.058 0.000 1.140 198 N HN 0.115 nan 8.380 nan 0.000 0.488 199 V N 4.110 124.084 119.914 0.101 0.000 2.686 199 V HA 0.141 4.261 4.120 -0.000 0.000 0.295 199 V C 0.831 177.022 176.094 0.160 0.000 1.055 199 V CA 0.418 62.800 62.300 0.135 0.000 1.050 199 V CB 0.651 32.506 31.823 0.053 0.000 0.984 199 V HN 0.724 nan 8.190 nan 0.000 0.482 200 I N 4.221 124.902 120.570 0.186 0.000 3.708 200 I HA 0.160 4.330 4.170 -0.000 0.000 0.302 200 I C 0.753 176.955 176.117 0.142 0.000 1.255 200 I CA -0.159 61.230 61.300 0.147 0.000 1.362 200 I CB 0.016 38.092 38.000 0.126 0.000 1.100 200 I HN 0.491 nan 8.210 nan 0.000 0.434 201 K N 2.824 123.336 120.400 0.186 0.000 2.447 201 K HA 0.210 4.530 4.320 -0.000 0.000 0.281 201 K C 0.140 176.848 176.600 0.181 0.000 1.031 201 K CA -0.017 56.366 56.287 0.159 0.000 1.019 201 K CB 0.461 33.071 32.500 0.183 0.000 0.918 201 K HN 0.074 nan 8.250 nan 0.000 0.476 202 A N 3.766 126.640 122.820 0.091 0.000 2.555 202 A HA 0.165 4.485 4.320 -0.000 0.000 0.233 202 A C 0.143 177.870 177.584 0.239 0.000 1.060 202 A CA 0.443 52.528 52.037 0.079 0.000 0.759 202 A CB -0.388 18.657 19.000 0.076 0.000 0.995 202 A HN 0.964 nan 8.150 nan 0.000 0.506 203 H N -2.227 116.920 119.070 0.129 0.000 2.932 203 H HA 0.608 5.164 4.556 -0.000 0.000 0.307 203 H C 0.423 175.760 175.328 0.015 0.000 1.391 203 H CA 0.295 56.387 56.048 0.073 0.000 1.130 203 H CB -0.145 29.645 29.762 0.046 0.000 1.836 203 H HN 1.652 nan 8.280 nan 0.000 0.522 204 T N -1.348 113.318 114.554 0.187 0.000 13.879 204 T HA -0.412 3.938 4.350 -0.000 0.000 0.418 204 T C 1.351 176.049 174.700 -0.002 0.000 1.442 204 T CA 1.737 63.898 62.100 0.102 0.000 2.336 204 T CB -1.605 67.385 68.868 0.204 0.000 2.768 204 T HN 0.825 nan 8.240 nan 0.000 0.395 205 K N 2.133 122.524 120.400 -0.016 0.000 2.281 205 K HA -0.005 4.315 4.320 -0.000 0.000 0.203 205 K C 1.835 178.391 176.600 -0.073 0.000 1.046 205 K CA 1.469 57.728 56.287 -0.047 0.000 0.938 205 K CB -0.376 32.097 32.500 -0.045 0.000 0.737 205 K HN 0.538 nan 8.250 nan 0.000 0.458 206 N N 0.116 118.763 118.700 -0.089 0.000 2.236 206 N HA 0.048 4.788 4.740 -0.000 0.000 0.196 206 N C -0.334 175.166 175.510 -0.017 0.000 1.114 206 N CA 0.059 53.071 53.050 -0.064 0.000 0.859 206 N CB 0.871 39.306 38.487 -0.087 0.000 0.982 206 N HN 0.028 nan 8.380 nan 0.000 0.493 207 A N 2.001 124.763 122.820 -0.096 0.000 2.274 207 A HA 0.415 4.735 4.320 -0.000 0.000 0.309 207 A C -1.662 175.641 177.584 -0.468 0.000 1.226 207 A CA -1.299 50.548 52.037 -0.317 0.000 0.853 207 A CB 0.993 19.853 19.000 -0.233 0.000 1.146 207 A HN -0.092 nan 8.150 nan 0.000 0.518 208 P HA 0.084 nan 4.420 nan 0.000 0.253 208 P C -0.528 176.334 177.300 -0.730 0.000 1.281 208 P CA 0.216 62.907 63.100 -0.682 0.000 0.792 208 P CB -0.242 31.063 31.700 -0.658 0.000 1.193 209 F N 1.043 120.775 119.950 -0.363 0.000 2.410 209 F HA 0.395 4.922 4.527 -0.000 0.000 0.348 209 F C 0.910 176.573 175.800 -0.228 0.000 1.106 209 F CA -0.566 57.244 58.000 -0.316 0.000 1.163 209 F CB 0.530 39.282 39.000 -0.413 0.000 1.129 209 F HN -0.216 nan 8.300 nan 0.000 0.516 210 D N 2.489 122.893 120.400 0.006 0.000 2.481 210 D HA 0.319 4.959 4.640 -0.000 0.000 0.246 210 D C 0.098 176.408 176.300 0.016 0.000 1.109 210 D CA -0.389 53.603 54.000 -0.013 0.000 0.845 210 D CB 1.808 42.595 40.800 -0.022 0.000 1.160 210 D HN 0.341 nan 8.370 nan 0.000 0.534 211 V N 1.750 121.673 119.914 0.015 0.000 3.376 211 V HA 0.151 4.271 4.120 -0.000 0.000 0.313 211 V C 1.562 177.696 176.094 0.066 0.000 1.393 211 V CA 0.621 62.960 62.300 0.066 0.000 1.125 211 V CB -0.221 31.683 31.823 0.134 0.000 1.037 211 V HN 0.450 nan 8.190 nan 0.000 0.440 212 S N 0.623 116.345 115.700 0.037 0.000 2.428 212 S HA -0.006 4.464 4.470 -0.000 0.000 0.230 212 S C 1.541 176.160 174.600 0.032 0.000 1.014 212 S CA 0.667 58.886 58.200 0.033 0.000 0.957 212 S CB -0.319 62.891 63.200 0.017 0.000 0.784 212 S HN 0.584 nan 8.310 nan 0.000 0.499 213 K N 1.009 121.428 120.400 0.031 0.000 2.399 213 K HA 0.416 4.736 4.320 -0.000 0.000 0.204 213 K C -0.182 176.438 176.600 0.034 0.000 1.023 213 K CA -0.044 56.260 56.287 0.028 0.000 1.127 213 K CB 0.205 32.718 32.500 0.021 0.000 0.856 213 K HN 0.445 nan 8.250 nan 0.000 0.514 214 L N 1.082 122.333 121.223 0.048 0.000 2.309 214 L HA 0.270 4.610 4.340 -0.000 0.000 0.282 214 L C 0.911 177.812 176.870 0.052 0.000 1.036 214 L CA -0.331 54.542 54.840 0.054 0.000 0.806 214 L CB 1.544 43.647 42.059 0.074 0.000 1.220 214 L HN -0.001 nan 8.230 nan 0.000 0.429 215 T N -3.069 111.508 114.554 0.038 0.000 3.044 215 T HA 0.182 4.532 4.350 -0.000 0.000 0.260 215 T C 0.358 175.069 174.700 0.019 0.000 1.019 215 T CA -0.110 62.005 62.100 0.026 0.000 0.921 215 T CB 0.155 69.032 68.868 0.015 0.000 1.053 215 T HN 0.628 nan 8.240 nan 0.000 0.533 216 S N 0.459 116.176 115.700 0.028 0.000 2.588 216 S HA 0.758 5.227 4.470 -0.000 0.000 0.269 216 S C -1.598 173.026 174.600 0.040 0.000 1.157 216 S CA -1.129 57.081 58.200 0.018 0.000 0.824 216 S CB 1.343 64.546 63.200 0.006 0.000 1.126 216 S HN 0.212 nan 8.310 nan 0.000 0.464 217 L N 0.759 122.001 121.223 0.032 0.000 2.323 217 L HA 0.652 4.992 4.340 -0.000 0.000 0.265 217 L C -2.473 174.424 176.870 0.046 0.000 1.012 217 L CA -2.435 52.441 54.840 0.060 0.000 0.820 217 L CB 1.531 43.644 42.059 0.089 0.000 1.334 217 L HN 0.510 nan 8.230 nan 0.000 0.427 218 P HA 0.021 nan 4.420 nan 0.000 0.265 218 P C -0.857 176.476 177.300 0.055 0.000 1.193 218 P CA -0.215 62.920 63.100 0.059 0.000 0.765 218 P CB 0.399 32.145 31.700 0.078 0.000 0.823 219 K N 2.792 123.218 120.400 0.043 0.000 2.378 219 K HA 0.221 4.541 4.320 -0.000 0.000 0.288 219 K C -1.026 175.613 176.600 0.065 0.000 1.057 219 K CA -0.113 56.197 56.287 0.039 0.000 0.971 219 K CB 0.082 32.598 32.500 0.027 0.000 0.975 219 K HN 0.191 nan 8.250 nan 0.000 0.475 220 V N 5.076 125.032 119.914 0.069 0.000 2.487 220 V HA 0.264 4.384 4.120 -0.000 0.000 0.298 220 V C -0.375 175.770 176.094 0.085 0.000 1.028 220 V CA -0.906 61.451 62.300 0.095 0.000 0.860 220 V CB 1.802 33.700 31.823 0.125 0.000 0.991 220 V HN 0.819 nan 8.190 nan 0.000 0.427 221 D N 3.492 123.947 120.400 0.092 0.000 2.467 221 D HA 0.649 5.289 4.640 -0.000 0.000 0.245 221 D C -0.675 175.687 176.300 0.104 0.000 1.038 221 D CA -0.365 53.686 54.000 0.085 0.000 1.038 221 D CB 2.904 43.747 40.800 0.072 0.000 1.278 221 D HN 0.293 nan 8.370 nan 0.000 0.564 222 I N 1.113 121.746 120.570 0.104 0.000 2.509 222 I HA 0.370 4.540 4.170 -0.000 0.000 0.293 222 I C -0.325 175.874 176.117 0.136 0.000 1.020 222 I CA -0.610 60.766 61.300 0.127 0.000 1.088 222 I CB 1.795 39.878 38.000 0.138 0.000 1.267 222 I HN 0.034 nan 8.210 nan 0.000 0.430 223 L N 4.720 126.036 121.223 0.156 0.000 2.279 223 L HA 0.563 4.903 4.340 -0.000 0.000 0.262 223 L C -1.298 175.731 176.870 0.265 0.000 1.019 223 L CA -0.909 54.046 54.840 0.191 0.000 0.823 223 L CB 2.317 44.470 42.059 0.157 0.000 1.358 223 L HN 0.414 nan 8.230 nan 0.000 0.432 224 Y N -0.637 119.749 120.300 0.145 0.000 2.598 224 Y HA 0.596 5.146 4.550 -0.000 0.000 0.340 224 Y C -0.287 175.762 175.900 0.249 0.000 1.038 224 Y CA -0.425 57.784 58.100 0.182 0.000 1.100 224 Y CB 2.334 40.895 38.460 0.168 0.000 1.281 224 Y HN 0.440 nan 8.280 nan 0.000 0.488 225 S N 2.279 118.044 115.700 0.108 0.000 2.549 225 S HA 0.812 5.281 4.470 -0.000 0.000 0.280 225 S C -1.882 172.858 174.600 0.233 0.000 1.109 225 S CA -0.279 57.974 58.200 0.088 0.000 0.905 225 S CB 0.691 63.868 63.200 -0.037 0.000 1.081 225 S HN 0.643 nan 8.310 nan 0.000 0.477 226 Y N -0.294 120.047 120.300 0.067 0.000 2.818 226 Y HA 0.633 5.183 4.550 -0.000 0.000 0.341 226 Y C -0.208 175.738 175.900 0.076 0.000 1.283 226 Y CA -1.236 56.915 58.100 0.085 0.000 1.075 226 Y CB 0.395 38.940 38.460 0.141 0.000 1.370 226 Y HN 0.478 nan 8.280 nan 0.000 0.448 227 S N 0.891 116.710 115.700 0.198 0.000 2.560 227 S HA 0.109 4.579 4.470 -0.000 0.000 0.284 227 S C 0.413 174.994 174.600 -0.032 0.000 1.327 227 S CA 0.858 59.127 58.200 0.114 0.000 1.055 227 S CB -0.565 62.719 63.200 0.139 0.000 0.868 227 S HN 0.911 nan 8.310 nan 0.000 0.506 228 N N 1.709 120.312 118.700 -0.163 0.000 2.725 228 N HA -0.194 4.546 4.740 -0.000 0.000 0.249 228 N C -0.927 174.276 175.510 -0.513 0.000 1.103 228 N CA 0.912 53.795 53.050 -0.278 0.000 0.707 228 N CB -1.045 37.417 38.487 -0.042 0.000 1.043 228 N HN 0.762 nan 8.380 nan 0.000 0.553 229 D N -0.614 119.190 120.400 -0.994 0.000 2.658 229 D HA 0.011 4.651 4.640 -0.000 0.000 0.230 229 D C 1.192 177.171 176.300 -0.535 0.000 1.118 229 D CA 1.535 54.881 54.000 -1.090 0.000 0.848 229 D CB 0.186 40.457 40.800 -0.882 0.000 1.160 229 D HN 0.466 nan 8.370 nan 0.000 0.497 230 G N 1.940 110.589 108.800 -0.251 0.000 3.519 230 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.269 230 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.269 230 G C 1.256 176.165 174.900 0.016 0.000 1.028 230 G CA -0.221 44.846 45.100 -0.055 0.000 0.809 230 G HN 0.428 nan 8.290 nan 0.000 0.521 231 S N 0.648 116.360 115.700 0.020 0.000 2.537 231 S HA -0.043 4.427 4.470 -0.000 0.000 0.240 231 S C 2.447 177.079 174.600 0.053 0.000 0.981 231 S CA 0.815 59.064 58.200 0.082 0.000 0.948 231 S CB -0.022 63.249 63.200 0.117 0.000 0.759 231 S HN 0.511 nan 8.310 nan 0.000 0.531 232 G N 1.786 110.600 108.800 0.023 0.000 2.446 232 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 232 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 232 G C 1.424 176.348 174.900 0.040 0.000 1.168 232 G CA 1.037 46.154 45.100 0.028 0.000 0.771 232 G HN 0.443 nan 8.290 nan 0.000 0.551 233 V N 1.698 121.634 119.914 0.037 0.000 2.282 233 V HA -0.235 3.885 4.120 -0.000 0.000 0.249 233 V C 3.334 179.460 176.094 0.053 0.000 1.057 233 V CA 2.282 64.608 62.300 0.043 0.000 1.032 233 V CB -1.017 30.827 31.823 0.036 0.000 0.645 233 V HN 0.507 nan 8.190 nan 0.000 0.447 234 A N -0.220 122.634 122.820 0.057 0.000 1.898 234 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 234 A C 2.436 180.067 177.584 0.078 0.000 1.181 234 A CA 2.008 54.081 52.037 0.061 0.000 0.620 234 A CB -0.813 18.229 19.000 0.069 0.000 0.819 234 A HN 0.588 nan 8.150 nan 0.000 0.442 235 A N 0.367 123.236 122.820 0.081 0.000 1.902 235 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 235 A C 2.074 179.735 177.584 0.128 0.000 1.181 235 A CA 1.859 53.952 52.037 0.093 0.000 0.623 235 A CB -0.470 18.569 19.000 0.065 0.000 0.818 235 A HN 0.605 nan 8.150 nan 0.000 0.443 236 K N -0.095 120.373 120.400 0.114 0.000 2.097 236 K HA 0.040 4.360 4.320 -0.000 0.000 0.205 236 K C 2.189 178.914 176.600 0.208 0.000 1.050 236 K CA 1.107 57.489 56.287 0.158 0.000 0.938 236 K CB -0.314 32.252 32.500 0.109 0.000 0.718 236 K HN 0.399 nan 8.250 nan 0.000 0.442 237 A N 1.591 124.505 122.820 0.156 0.000 1.929 237 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 237 A C 2.162 179.862 177.584 0.194 0.000 1.176 237 A CA 0.864 53.003 52.037 0.170 0.000 0.628 237 A CB -0.530 18.505 19.000 0.060 0.000 0.816 237 A HN 0.123 nan 8.150 nan 0.000 0.444 238 L N -1.954 119.355 121.223 0.144 0.000 2.046 238 L HA -0.161 4.178 4.340 -0.000 0.000 0.208 238 L C 2.452 179.439 176.870 0.194 0.000 1.077 238 L CA 1.661 56.585 54.840 0.141 0.000 0.747 238 L CB -0.575 41.556 42.059 0.120 0.000 0.896 238 L HN 0.490 nan 8.230 nan 0.000 0.432 239 F N 1.073 121.071 119.950 0.080 0.000 2.171 239 F HA -0.203 4.324 4.527 -0.000 0.000 0.300 239 F C 2.366 178.204 175.800 0.065 0.000 1.090 239 F CA 1.632 59.669 58.000 0.061 0.000 1.293 239 F CB -0.149 38.876 39.000 0.041 0.000 1.013 239 F HN 0.064 nan 8.300 nan 0.000 0.486 240 E N -1.419 118.819 120.200 0.063 0.000 2.204 240 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 240 E C 0.651 177.148 176.600 -0.172 0.000 0.989 240 E CA 1.034 57.388 56.400 -0.076 0.000 0.824 240 E CB -0.203 29.538 29.700 0.068 0.000 0.756 240 E HN 0.525 nan 8.360 nan 0.000 0.477 241 H N -1.215 117.807 119.070 -0.080 0.000 2.550 241 H HA 0.272 4.828 4.556 -0.000 0.000 0.304 241 H C 0.785 176.065 175.328 -0.080 0.000 1.086 241 H CA 0.430 56.438 56.048 -0.066 0.000 1.089 241 H CB 0.678 30.424 29.762 -0.027 0.000 1.528 241 H HN 0.257 nan 8.280 nan 0.000 0.539 242 G N -0.066 108.684 108.800 -0.084 0.000 2.175 242 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.244 242 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.244 242 G C 0.572 175.446 174.900 -0.044 0.000 0.982 242 G CA 0.150 45.191 45.100 -0.097 0.000 0.641 242 G HN 0.400 nan 8.290 nan 0.000 0.527 243 T N 1.885 116.445 114.554 0.009 0.000 2.831 243 T HA 0.286 4.636 4.350 -0.000 0.000 0.291 243 T C 1.483 176.244 174.700 0.102 0.000 0.981 243 T CA 0.517 62.659 62.100 0.071 0.000 1.174 243 T CB 1.058 69.997 68.868 0.119 0.000 0.929 243 T HN 0.155 nan 8.240 nan 0.000 0.532 244 K N 1.940 122.399 120.400 0.099 0.000 2.242 244 K HA 0.195 4.515 4.320 -0.000 0.000 0.200 244 K C 1.173 177.861 176.600 0.147 0.000 1.050 244 K CA 0.321 56.680 56.287 0.120 0.000 0.981 244 K CB 0.410 32.963 32.500 0.087 0.000 0.795 244 K HN 0.718 nan 8.250 nan 0.000 0.477 245 G N 0.517 109.396 108.800 0.131 0.000 2.667 245 G HA2 0.638 4.598 3.960 -0.000 0.000 0.298 245 G HA3 0.638 4.598 3.960 -0.000 0.000 0.298 245 G C -1.237 173.732 174.900 0.115 0.000 1.377 245 G CA -0.579 44.592 45.100 0.119 0.000 0.964 245 G HN -0.030 nan 8.290 nan 0.000 0.493 246 I N 1.240 121.869 120.570 0.097 0.000 2.436 246 I HA 0.321 4.491 4.170 -0.000 0.000 0.289 246 I C -0.434 175.742 176.117 0.098 0.000 1.010 246 I CA -1.062 60.298 61.300 0.099 0.000 1.098 246 I CB 2.332 40.387 38.000 0.092 0.000 1.266 246 I HN 0.076 nan 8.210 nan 0.000 0.434 247 V N 7.035 127.018 119.914 0.115 0.000 2.407 247 V HA 0.284 4.404 4.120 -0.000 0.000 0.278 247 V C 0.061 176.222 176.094 0.111 0.000 1.037 247 V CA -0.585 61.784 62.300 0.115 0.000 0.900 247 V CB 1.678 33.588 31.823 0.146 0.000 0.983 247 V HN 0.383 nan 8.190 nan 0.000 0.459 248 V N 4.277 124.247 119.914 0.094 0.000 2.370 248 V HA 0.530 4.650 4.120 -0.000 0.000 0.279 248 V C 0.670 176.788 176.094 0.041 0.000 1.029 248 V CA -0.645 61.704 62.300 0.082 0.000 0.870 248 V CB 1.489 33.361 31.823 0.081 0.000 0.984 248 V HN 0.952 nan 8.190 nan 0.000 0.451 249 A N 4.450 127.283 122.820 0.021 0.000 2.805 249 A HA 0.589 4.909 4.320 -0.000 0.000 0.301 249 A C 0.981 178.437 177.584 -0.214 0.000 1.557 249 A CA 0.213 52.198 52.037 -0.087 0.000 1.254 249 A CB -0.681 18.256 19.000 -0.106 0.000 1.114 249 A HN 1.034 nan 8.150 nan 0.000 0.553 250 G N 1.466 110.195 108.800 -0.118 0.000 2.636 250 G HA2 0.410 4.370 3.960 -0.000 0.000 0.246 250 G HA3 0.410 4.370 3.960 -0.000 0.000 0.246 250 G C 0.565 175.378 174.900 -0.145 0.000 1.216 250 G CA 0.342 45.373 45.100 -0.116 0.000 0.854 250 G HN 1.099 nan 8.290 nan 0.000 0.572 251 S N -0.082 115.552 115.700 -0.109 0.000 2.617 251 S HA 0.671 5.141 4.470 -0.000 0.000 0.269 251 S C 1.230 175.796 174.600 -0.056 0.000 1.292 251 S CA 0.384 58.537 58.200 -0.078 0.000 1.010 251 S CB 0.945 64.121 63.200 -0.038 0.000 0.944 251 S HN 2.407 nan 8.310 nan 0.000 0.536 252 G N 1.402 110.179 108.800 -0.038 0.000 2.614 252 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.303 252 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.303 252 G C 0.572 175.454 174.900 -0.031 0.000 1.270 252 G CA 0.415 45.497 45.100 -0.030 0.000 0.988 252 G HN 2.071 nan 8.290 nan 0.000 0.551 253 A N 0.541 123.341 122.820 -0.032 0.000 3.019 253 A HA 0.636 4.955 4.320 -0.000 0.000 0.262 253 A C 1.833 179.392 177.584 -0.040 0.000 1.509 253 A CA 1.431 53.451 52.037 -0.029 0.000 1.159 253 A CB -1.276 17.708 19.000 -0.026 0.000 1.042 253 A HN 2.844 nan 8.150 nan 0.000 0.641 254 G N -0.513 108.258 108.800 -0.048 0.000 2.140 254 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.211 254 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.211 254 G C 0.153 175.001 174.900 -0.087 0.000 1.013 254 G CA 0.075 45.139 45.100 -0.059 0.000 0.705 254 G HN 0.680 nan 8.290 nan 0.000 0.508 255 S N -0.166 115.483 115.700 -0.085 0.000 2.548 255 S HA 0.660 5.130 4.470 -0.000 0.000 0.277 255 S C 0.521 175.067 174.600 -0.091 0.000 1.315 255 S CA -0.034 58.106 58.200 -0.100 0.000 1.050 255 S CB 1.241 64.389 63.200 -0.086 0.000 0.918 255 S HN 0.417 nan 8.310 nan 0.000 0.497 256 I N 2.882 123.389 120.570 -0.105 0.000 2.389 256 I HA 0.229 4.399 4.170 -0.000 0.000 0.288 256 I C 0.514 176.605 176.117 -0.043 0.000 0.999 256 I CA -0.760 60.503 61.300 -0.062 0.000 1.129 256 I CB 1.034 39.003 38.000 -0.051 0.000 1.288 256 I HN 0.640 nan 8.210 nan 0.000 0.444 257 H N 6.455 125.459 119.070 -0.110 0.000 3.073 257 H HA -0.054 4.502 4.556 -0.000 0.000 0.340 257 H C 0.849 176.125 175.328 -0.087 0.000 1.054 257 H CA 1.197 57.177 56.048 -0.112 0.000 1.372 257 H CB 1.085 30.747 29.762 -0.166 0.000 1.314 257 H HN 0.644 nan 8.280 nan 0.000 0.603 258 K N 3.402 123.668 120.400 -0.225 0.000 2.147 258 K HA -0.175 4.144 4.320 -0.000 0.000 0.205 258 K C 1.377 178.056 176.600 0.131 0.000 1.049 258 K CA 1.167 57.424 56.287 -0.049 0.000 0.936 258 K CB 0.203 32.614 32.500 -0.147 0.000 0.722 258 K HN 0.576 nan 8.250 nan 0.000 0.446 259 N N 1.043 119.960 118.700 0.362 0.000 2.104 259 N HA -0.218 4.522 4.740 -0.000 0.000 0.190 259 N C 1.761 177.309 175.510 0.065 0.000 1.024 259 N CA 1.226 54.361 53.050 0.141 0.000 0.853 259 N CB -0.226 38.267 38.487 0.009 0.000 1.008 259 N HN 0.422 nan 8.380 nan 0.000 0.424 260 Q N 0.687 120.525 119.800 0.063 0.000 2.163 260 Q HA 0.014 4.354 4.340 -0.000 0.000 0.198 260 Q C 1.935 177.975 176.000 0.067 0.000 0.954 260 Q CA 0.882 56.710 55.803 0.041 0.000 0.851 260 Q CB 0.143 28.894 28.738 0.022 0.000 0.928 260 Q HN 0.191 nan 8.270 nan 0.000 0.459 261 K N 0.142 120.586 120.400 0.073 0.000 2.097 261 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 261 K C 1.438 178.101 176.600 0.106 0.000 1.050 261 K CA 1.572 57.917 56.287 0.098 0.000 0.938 261 K CB 0.083 32.597 32.500 0.022 0.000 0.718 261 K HN 0.234 nan 8.250 nan 0.000 0.442 262 D N 0.285 120.723 120.400 0.063 0.000 2.116 262 D HA -0.174 4.465 4.640 -0.000 0.000 0.193 262 D C 1.874 178.195 176.300 0.035 0.000 0.998 262 D CA 1.285 55.313 54.000 0.047 0.000 0.836 262 D CB -0.204 40.615 40.800 0.032 0.000 0.951 262 D HN 0.034 nan 8.370 nan 0.000 0.449 263 V N 0.830 120.762 119.914 0.030 0.000 2.358 263 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 263 V C 2.470 178.550 176.094 -0.023 0.000 1.047 263 V CA 0.829 63.131 62.300 0.004 0.000 1.035 263 V CB -0.322 31.509 31.823 0.013 0.000 0.658 263 V HN 0.144 nan 8.190 nan 0.000 0.452 264 L N 0.096 121.328 121.223 0.015 0.000 2.013 264 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 264 L C 2.380 179.200 176.870 -0.083 0.000 1.073 264 L CA 1.869 56.701 54.840 -0.013 0.000 0.753 264 L CB -1.196 40.944 42.059 0.135 0.000 0.890 264 L HN 0.325 nan 8.230 nan 0.000 0.432 265 K N -0.753 119.657 120.400 0.017 0.000 2.057 265 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 265 K C 2.044 178.599 176.600 -0.076 0.000 1.049 265 K CA 1.478 57.757 56.287 -0.013 0.000 0.931 265 K CB -0.104 32.441 32.500 0.075 0.000 0.714 265 K HN 0.236 nan 8.250 nan 0.000 0.440 266 E N 0.852 121.011 120.200 -0.068 0.000 2.049 266 E HA -0.189 4.160 4.350 -0.000 0.000 0.198 266 E C 1.823 178.315 176.600 -0.179 0.000 1.007 266 E CA 1.421 57.766 56.400 -0.093 0.000 0.809 266 E CB -0.060 29.598 29.700 -0.071 0.000 0.749 266 E HN 0.183 nan 8.360 nan 0.000 0.450 267 L N 0.113 121.176 121.223 -0.267 0.000 2.201 267 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 267 L C 2.175 178.792 176.870 -0.422 0.000 1.105 267 L CA 0.019 54.556 54.840 -0.506 0.000 0.775 267 L CB -0.310 41.381 42.059 -0.613 0.000 0.913 267 L HN 0.224 nan 8.230 nan 0.000 0.440 268 L N 0.457 121.501 121.223 -0.298 0.000 2.012 268 L HA -0.215 4.124 4.340 -0.000 0.000 0.210 268 L C 2.396 179.161 176.870 -0.175 0.000 1.073 268 L CA 1.830 56.516 54.840 -0.257 0.000 0.748 268 L CB -0.884 40.991 42.059 -0.306 0.000 0.891 268 L HN 0.232 nan 8.230 nan 0.000 0.431 269 K N -0.649 119.663 120.400 -0.146 0.000 2.442 269 K HA -0.137 4.183 4.320 -0.000 0.000 0.198 269 K C 1.382 177.940 176.600 -0.071 0.000 1.044 269 K CA 0.784 57.018 56.287 -0.088 0.000 0.948 269 K CB 0.050 32.511 32.500 -0.065 0.000 0.762 269 K HN 0.279 nan 8.250 nan 0.000 0.472 270 K N -1.074 119.255 120.400 -0.118 0.000 2.373 270 K HA 0.111 4.431 4.320 -0.000 0.000 0.202 270 K C 0.584 177.222 176.600 0.063 0.000 1.025 270 K CA 0.374 56.640 56.287 -0.035 0.000 1.115 270 K CB 1.410 33.873 32.500 -0.061 0.000 0.858 270 K HN 0.248 nan 8.250 nan 0.000 0.525 271 G N 1.438 110.239 108.800 0.001 0.000 2.201 271 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.212 271 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.212 271 G C -0.210 174.749 174.900 0.100 0.000 0.994 271 G CA -0.460 44.687 45.100 0.078 0.000 0.644 271 G HN 0.174 nan 8.290 nan 0.000 0.508 272 L N 2.118 123.351 121.223 0.017 0.000 2.453 272 L HA 0.558 4.897 4.340 -0.000 0.000 0.272 272 L C 0.373 177.226 176.870 -0.028 0.000 1.182 272 L CA -0.345 54.518 54.840 0.038 0.000 0.858 272 L CB 0.413 42.386 42.059 -0.144 0.000 1.120 272 L HN 0.065 nan 8.230 nan 0.000 0.474 273 K N 4.611 125.025 120.400 0.023 0.000 2.174 273 K HA 0.480 4.800 4.320 -0.000 0.000 0.275 273 K C -1.019 175.562 176.600 -0.030 0.000 1.015 273 K CA -0.458 55.825 56.287 -0.007 0.000 0.933 273 K CB 1.595 34.126 32.500 0.052 0.000 1.025 273 K HN 0.428 nan 8.250 nan 0.000 0.463 274 V N 2.650 122.508 119.914 -0.093 0.000 2.483 274 V HA 0.240 4.360 4.120 -0.000 0.000 0.297 274 V C -0.512 175.567 176.094 -0.024 0.000 1.027 274 V CA -1.010 61.249 62.300 -0.069 0.000 0.855 274 V CB 2.115 33.826 31.823 -0.187 0.000 0.995 274 V HN 0.422 nan 8.190 nan 0.000 0.424 275 V N 5.798 125.713 119.914 0.002 0.000 2.370 275 V HA 0.392 4.512 4.120 -0.000 0.000 0.283 275 V C -0.049 176.046 176.094 0.001 0.000 1.023 275 V CA -0.575 61.681 62.300 -0.074 0.000 0.857 275 V CB 2.020 33.750 31.823 -0.156 0.000 0.985 275 V HN 0.616 nan 8.190 nan 0.000 0.443 276 V N 5.014 124.928 119.914 -0.000 0.000 2.368 276 V HA 0.404 4.524 4.120 -0.000 0.000 0.266 276 V C 0.486 176.574 176.094 -0.010 0.000 1.045 276 V CA 0.402 62.714 62.300 0.020 0.000 0.899 276 V CB 1.101 32.933 31.823 0.015 0.000 1.006 276 V HN 0.937 nan 8.190 nan 0.000 0.470 277 S N 3.645 119.355 115.700 0.016 0.000 2.786 277 S HA 0.763 5.233 4.470 -0.000 0.000 0.302 277 S C -0.284 174.321 174.600 0.008 0.000 1.080 277 S CA -0.422 57.798 58.200 0.034 0.000 0.925 277 S CB 2.025 65.271 63.200 0.077 0.000 1.325 277 S HN 0.674 nan 8.310 nan 0.000 0.576 278 S N -0.649 115.060 115.700 0.015 0.000 2.541 278 S HA 0.399 4.869 4.470 -0.000 0.000 0.280 278 S C 0.388 174.972 174.600 -0.027 0.000 1.112 278 S CA -0.767 57.422 58.200 -0.019 0.000 0.925 278 S CB 1.148 64.347 63.200 -0.002 0.000 1.067 278 S HN 0.719 nan 8.310 nan 0.000 0.479 279 R N 2.081 122.520 120.500 -0.101 0.000 2.323 279 R HA 0.209 4.549 4.340 -0.000 0.000 0.198 279 R C -0.220 176.086 176.300 0.010 0.000 0.988 279 R CA 0.159 56.211 56.100 -0.081 0.000 1.041 279 R CB -0.371 29.739 30.300 -0.316 0.000 0.926 279 R HN 0.319 nan 8.270 nan 0.000 0.476 280 V N 1.228 121.144 119.914 0.003 0.000 2.481 280 V HA 0.025 4.145 4.120 -0.000 0.000 0.286 280 V C 1.373 177.487 176.094 0.033 0.000 1.042 280 V CA -0.406 61.905 62.300 0.019 0.000 0.928 280 V CB 1.755 33.582 31.823 0.007 0.000 0.986 280 V HN 0.069 nan 8.190 nan 0.000 0.462 281 V N 4.382 124.318 119.914 0.037 0.000 2.427 281 V HA 0.097 4.217 4.120 -0.000 0.000 0.248 281 V C 0.979 177.102 176.094 0.048 0.000 1.051 281 V CA 1.960 64.286 62.300 0.044 0.000 1.048 281 V CB 0.247 32.093 31.823 0.039 0.000 0.666 281 V HN 0.957 nan 8.190 nan 0.000 0.456 282 A N -1.844 120.999 122.820 0.039 0.000 2.386 282 A HA 0.830 5.150 4.320 -0.000 0.000 0.308 282 A C 0.265 177.865 177.584 0.028 0.000 1.128 282 A CA 0.121 52.182 52.037 0.040 0.000 0.789 282 A CB 1.293 20.314 19.000 0.035 0.000 1.325 282 A HN 1.686 nan 8.150 nan 0.000 0.437 283 G N -1.579 107.234 108.800 0.021 0.000 2.661 283 G HA2 0.177 4.136 3.960 -0.000 0.000 0.685 283 G HA3 0.177 4.136 3.960 -0.000 0.000 0.685 283 G C -0.360 174.551 174.900 0.018 0.000 1.298 283 G CA -0.412 44.693 45.100 0.009 0.000 0.855 283 G HN 1.506 nan 8.290 nan 0.000 0.560 284 C N -0.439 118.868 119.300 0.011 0.000 2.399 284 C HA 0.851 5.311 4.460 -0.000 0.000 0.348 284 C C 1.180 176.179 174.990 0.014 0.000 1.183 284 C CA 0.040 59.072 59.018 0.022 0.000 2.023 284 C CB 0.858 28.608 27.740 0.017 0.000 2.361 284 C HN 1.496 nan 8.230 nan 0.000 0.521 285 V N 0.592 120.517 119.914 0.019 0.000 2.863 285 V HA 0.888 5.008 4.120 -0.000 0.000 0.307 285 V C 0.046 176.136 176.094 -0.006 0.000 1.061 285 V CA -0.368 61.932 62.300 -0.000 0.000 1.024 285 V CB 1.184 33.004 31.823 -0.005 0.000 1.049 285 V HN 1.132 nan 8.190 nan 0.000 0.471 286 A N 3.176 125.982 122.820 -0.023 0.000 2.331 286 A HA 0.822 5.142 4.320 -0.000 0.000 0.320 286 A C -0.723 176.833 177.584 -0.047 0.000 1.138 286 A CA -0.625 51.396 52.037 -0.027 0.000 0.790 286 A CB 1.557 20.540 19.000 -0.028 0.000 1.206 286 A HN 1.267 nan 8.150 nan 0.000 0.470 287 V N 2.616 122.506 119.914 -0.040 0.000 2.448 287 V HA 0.470 4.589 4.120 -0.000 0.000 0.295 287 V C 0.696 176.763 176.094 -0.044 0.000 1.025 287 V CA -0.414 61.850 62.300 -0.061 0.000 0.859 287 V CB 1.639 33.440 31.823 -0.036 0.000 0.988 287 V HN 1.117 nan 8.190 nan 0.000 0.431 288 S N 2.299 117.960 115.700 -0.064 0.000 2.573 288 S HA 0.061 4.530 4.470 -0.000 0.000 0.277 288 S C 0.798 175.387 174.600 -0.018 0.000 1.346 288 S CA -0.311 57.864 58.200 -0.043 0.000 1.034 288 S CB 0.686 63.853 63.200 -0.056 0.000 0.879 288 S HN 0.699 nan 8.310 nan 0.000 0.528 289 D N 1.887 122.283 120.400 -0.008 0.000 2.158 289 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 289 D C 2.257 178.567 176.300 0.015 0.000 0.995 289 D CA 1.998 56.002 54.000 0.006 0.000 0.846 289 D CB -0.681 40.121 40.800 0.003 0.000 0.941 289 D HN 0.779 nan 8.370 nan 0.000 0.456 290 S N 0.176 115.881 115.700 0.008 0.000 2.402 290 S HA -0.130 4.339 4.470 -0.000 0.000 0.229 290 S C 1.527 176.158 174.600 0.052 0.000 1.021 290 S CA 0.906 59.118 58.200 0.020 0.000 0.974 290 S CB 0.005 63.209 63.200 0.006 0.000 0.800 290 S HN -0.009 nan 8.310 nan 0.000 0.484 291 D N 1.337 121.762 120.400 0.043 0.000 2.194 291 D HA 0.056 4.696 4.640 -0.000 0.000 0.204 291 D C 1.931 178.379 176.300 0.247 0.000 0.964 291 D CA 0.847 54.927 54.000 0.133 0.000 0.846 291 D CB -0.301 40.422 40.800 -0.128 0.000 0.962 291 D HN 0.573 nan 8.370 nan 0.000 0.490 292 E N 0.537 120.810 120.200 0.122 0.000 2.150 292 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 292 E C 1.888 178.534 176.600 0.077 0.000 0.985 292 E CA 0.798 57.259 56.400 0.101 0.000 0.814 292 E CB 0.203 29.936 29.700 0.055 0.000 0.752 292 E HN 0.052 nan 8.360 nan 0.000 0.466 293 K N -0.302 120.137 120.400 0.065 0.000 2.057 293 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 293 K C 1.681 178.306 176.600 0.042 0.000 1.050 293 K CA 0.689 57.002 56.287 0.043 0.000 0.935 293 K CB 0.025 32.546 32.500 0.034 0.000 0.715 293 K HN 0.070 nan 8.250 nan 0.000 0.439 294 L N -0.393 120.875 121.223 0.075 0.000 2.187 294 L HA -0.081 4.259 4.340 -0.000 0.000 0.213 294 L C 1.629 178.476 176.870 -0.037 0.000 1.100 294 L CA 2.250 57.119 54.840 0.048 0.000 0.765 294 L CB -0.591 41.558 42.059 0.149 0.000 0.904 294 L HN 0.610 nan 8.230 nan 0.000 0.437 295 G N -3.389 105.405 108.800 -0.011 0.000 2.227 295 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.168 295 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.168 295 G C 0.248 175.077 174.900 -0.118 0.000 1.006 295 G CA -0.465 44.585 45.100 -0.083 0.000 0.684 295 G HN 0.126 nan 8.290 nan 0.000 0.489 296 F N 1.363 121.296 119.950 -0.029 0.000 2.578 296 F HA 0.510 5.037 4.527 -0.000 0.000 0.376 296 F C 1.202 176.969 175.800 -0.055 0.000 1.085 296 F CA 0.184 58.159 58.000 -0.042 0.000 1.260 296 F CB 0.547 39.522 39.000 -0.042 0.000 1.095 296 F HN -0.042 nan 8.300 nan 0.000 0.573 297 I N 2.429 123.046 120.570 0.078 0.000 2.377 297 I HA 0.156 4.326 4.170 -0.000 0.000 0.293 297 I C 0.103 176.148 176.117 -0.120 0.000 0.987 297 I CA -0.630 60.642 61.300 -0.048 0.000 1.185 297 I CB 1.683 39.593 38.000 -0.151 0.000 1.341 297 I HN 0.458 nan 8.210 nan 0.000 0.455 298 S N 4.432 120.072 115.700 -0.100 0.000 2.481 298 S HA 0.304 4.774 4.470 -0.000 0.000 0.276 298 S C 1.110 175.596 174.600 -0.189 0.000 1.247 298 S CA -0.417 57.728 58.200 -0.091 0.000 1.053 298 S CB 0.929 64.126 63.200 -0.006 0.000 0.925 298 S HN 0.739 nan 8.310 nan 0.000 0.491 299 A N 4.705 127.429 122.820 -0.161 0.000 2.239 299 A HA 0.113 4.433 4.320 -0.000 0.000 0.209 299 A C 1.273 178.996 177.584 0.231 0.000 1.171 299 A CA 0.775 52.801 52.037 -0.019 0.000 0.768 299 A CB -0.566 18.471 19.000 0.062 0.000 0.790 299 A HN 0.977 nan 8.150 nan 0.000 0.478 300 E N -0.071 120.215 120.200 0.144 0.000 3.287 300 E HA -0.287 4.063 4.350 -0.000 0.000 0.405 300 E C 0.597 177.274 176.600 0.129 0.000 1.541 300 E CA 1.818 58.305 56.400 0.146 0.000 1.405 300 E CB -1.449 28.371 29.700 0.201 0.000 1.576 300 E HN 0.827 nan 8.360 nan 0.000 0.474 301 D N 1.863 122.356 120.400 0.155 0.000 2.379 301 D HA 0.069 4.709 4.640 -0.000 0.000 0.208 301 D C 1.000 177.392 176.300 0.153 0.000 1.065 301 D CA -0.015 54.065 54.000 0.133 0.000 0.848 301 D CB -0.029 40.847 40.800 0.128 0.000 0.949 301 D HN 0.176 nan 8.370 nan 0.000 0.509 302 L N 2.600 123.933 121.223 0.185 0.000 2.490 302 L HA 0.018 4.358 4.340 -0.000 0.000 0.274 302 L C 0.829 177.787 176.870 0.148 0.000 1.201 302 L CA -0.490 54.441 54.840 0.151 0.000 0.869 302 L CB 0.208 42.394 42.059 0.211 0.000 1.123 302 L HN 0.080 nan 8.230 nan 0.000 0.484 303 N N 4.010 122.779 118.700 0.114 0.000 2.347 303 N HA 0.198 4.937 4.740 -0.000 0.000 0.253 303 N C -2.199 173.399 175.510 0.148 0.000 1.274 303 N CA -1.680 51.440 53.050 0.116 0.000 0.941 303 N CB -0.107 38.440 38.487 0.099 0.000 1.200 303 N HN 0.145 nan 8.380 nan 0.000 0.514 304 P HA -0.218 nan 4.420 nan 0.000 0.215 304 P C 1.350 178.762 177.300 0.187 0.000 1.157 304 P CA 1.857 65.053 63.100 0.161 0.000 0.874 304 P CB -0.006 31.788 31.700 0.156 0.000 0.790 305 Q N 0.285 120.192 119.800 0.179 0.000 2.167 305 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 305 Q C 1.658 177.804 176.000 0.244 0.000 0.970 305 Q CA 1.630 57.554 55.803 0.201 0.000 0.855 305 Q CB -0.851 27.997 28.738 0.184 0.000 0.911 305 Q HN 0.284 nan 8.270 nan 0.000 0.438 306 K N 0.826 121.356 120.400 0.217 0.000 2.116 306 K HA 0.132 4.452 4.320 -0.000 0.000 0.203 306 K C 2.267 179.059 176.600 0.320 0.000 1.052 306 K CA 0.821 57.257 56.287 0.248 0.000 0.952 306 K CB -0.098 32.442 32.500 0.067 0.000 0.729 306 K HN 0.260 nan 8.250 nan 0.000 0.446 307 A N 1.995 125.001 122.820 0.310 0.000 1.978 307 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 307 A C 2.099 179.944 177.584 0.435 0.000 1.170 307 A CA 1.488 53.800 52.037 0.458 0.000 0.636 307 A CB -0.482 18.765 19.000 0.412 0.000 0.810 307 A HN 0.256 nan 8.150 nan 0.000 0.448 308 R N -0.288 120.405 120.500 0.321 0.000 2.075 308 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 308 R C 1.836 178.298 176.300 0.270 0.000 1.126 308 R CA 1.696 57.963 56.100 0.279 0.000 0.963 308 R CB -0.506 29.933 30.300 0.233 0.000 0.858 308 R HN 0.253 nan 8.270 nan 0.000 0.435 309 V N 1.697 121.788 119.914 0.295 0.000 2.282 309 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 309 V C 2.353 178.457 176.094 0.017 0.000 1.057 309 V CA 1.837 64.281 62.300 0.239 0.000 1.032 309 V CB -0.596 31.352 31.823 0.210 0.000 0.645 309 V HN 0.374 nan 8.190 nan 0.000 0.447 310 L N -0.761 120.449 121.223 -0.021 0.000 2.109 310 L HA 0.089 4.429 4.340 -0.000 0.000 0.207 310 L C 1.268 178.028 176.870 -0.184 0.000 1.086 310 L CA 1.278 55.930 54.840 -0.314 0.000 0.760 310 L CB -0.576 41.177 42.059 -0.509 0.000 0.910 310 L HN 0.320 nan 8.230 nan 0.000 0.437 314 A N 0.562 123.292 122.820 -0.150 0.000 1.972 314 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 314 A C 1.907 179.658 177.584 0.278 0.000 1.169 314 A CA 1.412 53.595 52.037 0.244 0.000 0.635 314 A CB -0.452 18.808 19.000 0.433 0.000 0.810 314 A HN 0.364 nan 8.150 nan 0.000 0.446 315 L N 0.079 121.407 121.223 0.175 0.000 2.465 315 L HA -0.071 4.268 4.340 -0.000 0.000 0.224 315 L C 2.556 179.508 176.870 0.137 0.000 1.145 315 L CA 1.349 56.283 54.840 0.157 0.000 0.834 315 L CB -0.436 41.700 42.059 0.129 0.000 0.944 315 L HN 0.637 nan 8.230 nan 0.000 0.451 316 T N -4.360 110.274 114.554 0.133 0.000 3.113 316 T HA 0.002 4.352 4.350 -0.000 0.000 0.256 316 T C 1.588 176.372 174.700 0.140 0.000 1.131 316 T CA 0.363 62.536 62.100 0.120 0.000 1.074 316 T CB 0.158 69.089 68.868 0.105 0.000 0.944 316 T HN 0.277 nan 8.240 nan 0.000 0.516 317 K N -0.284 120.234 120.400 0.196 0.000 2.403 317 K HA 0.250 4.570 4.320 -0.000 0.000 0.199 317 K C 0.633 177.348 176.600 0.191 0.000 1.199 317 K CA 0.280 56.686 56.287 0.197 0.000 0.924 317 K CB 0.996 33.649 32.500 0.255 0.000 1.137 317 K HN 0.276 nan 8.250 nan 0.000 0.510 318 T N -1.356 113.330 114.554 0.220 0.000 2.843 318 T HA 0.280 4.630 4.350 -0.000 0.000 0.302 318 T C -0.485 174.301 174.700 0.143 0.000 1.232 318 T CA -0.546 61.654 62.100 0.166 0.000 1.009 318 T CB 1.970 70.937 68.868 0.164 0.000 1.254 318 T HN -0.104 nan 8.240 nan 0.000 0.504 319 S N 0.963 116.723 115.700 0.100 0.000 2.578 319 S HA 0.217 4.687 4.470 -0.000 0.000 0.228 319 S C -0.041 174.600 174.600 0.068 0.000 1.022 319 S CA -0.336 57.916 58.200 0.087 0.000 0.967 319 S CB 0.275 63.516 63.200 0.069 0.000 0.914 319 S HN 0.753 nan 8.310 nan 0.000 0.515 320 D N 2.964 123.399 120.400 0.057 0.000 2.344 320 D HA 0.197 4.836 4.640 -0.000 0.000 0.253 320 D C -1.860 174.462 176.300 0.036 0.000 1.255 320 D CA -2.043 51.978 54.000 0.034 0.000 0.894 320 D CB 1.305 42.115 40.800 0.017 0.000 1.067 320 D HN -0.013 nan 8.370 nan 0.000 0.492 321 P HA -0.163 nan 4.420 nan 0.000 0.217 321 P C 1.088 178.407 177.300 0.031 0.000 1.148 321 P CA 1.309 64.430 63.100 0.034 0.000 0.828 321 P CB 0.290 31.995 31.700 0.008 0.000 0.783 322 K N -0.216 120.193 120.400 0.014 0.000 2.103 322 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 322 K C 1.979 178.570 176.600 -0.015 0.000 1.048 322 K CA 1.399 57.690 56.287 0.006 0.000 0.930 322 K CB -0.201 32.298 32.500 -0.001 0.000 0.716 322 K HN 0.208 nan 8.250 nan 0.000 0.444 323 K N 0.466 120.837 120.400 -0.048 0.000 2.186 323 K HA 0.058 4.378 4.320 -0.000 0.000 0.202 323 K C 2.097 178.556 176.600 -0.234 0.000 1.052 323 K CA 0.496 56.681 56.287 -0.169 0.000 0.965 323 K CB 0.054 32.437 32.500 -0.195 0.000 0.746 323 K HN 0.064 nan 8.250 nan 0.000 0.457 324 I N 1.356 121.920 120.570 -0.010 0.000 2.208 324 I HA -0.325 3.844 4.170 -0.000 0.000 0.245 324 I C 2.586 178.901 176.117 0.330 0.000 1.097 324 I CA 1.213 62.649 61.300 0.227 0.000 1.363 324 I CB -0.147 38.017 38.000 0.273 0.000 1.051 324 I HN 0.161 nan 8.210 nan 0.000 0.413 325 Q N 1.256 121.165 119.800 0.182 0.000 2.124 325 Q HA -0.233 4.106 4.340 -0.000 0.000 0.202 325 Q C 1.896 178.015 176.000 0.200 0.000 0.977 325 Q CA 1.754 57.671 55.803 0.189 0.000 0.850 325 Q CB -0.118 28.674 28.738 0.091 0.000 0.901 325 Q HN 0.496 nan 8.270 nan 0.000 0.429 326 E N -1.326 118.925 120.200 0.084 0.000 2.150 326 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 326 E C 1.637 178.359 176.600 0.203 0.000 0.985 326 E CA 0.934 57.374 56.400 0.066 0.000 0.814 326 E CB -0.137 29.535 29.700 -0.046 0.000 0.752 326 E HN 0.421 nan 8.360 nan 0.000 0.466 327 Y N -0.218 120.262 120.300 0.299 0.000 2.200 327 Y HA -0.151 4.399 4.550 -0.000 0.000 0.290 327 Y C 1.950 178.049 175.900 0.331 0.000 1.137 327 Y CA 0.630 58.978 58.100 0.414 0.000 1.163 327 Y CB -0.787 37.937 38.460 0.440 0.000 0.988 327 Y HN 0.046 nan 8.280 nan 0.000 0.518 328 F N -1.242 118.945 119.950 0.396 0.000 2.408 328 F HA -0.171 4.356 4.527 -0.000 0.000 0.300 328 F C 1.916 177.843 175.800 0.212 0.000 1.090 328 F CA 0.757 58.932 58.000 0.291 0.000 1.427 328 F CB -0.273 38.859 39.000 0.221 0.000 1.070 328 F HN 0.017 nan 8.300 nan 0.000 0.549 329 L N -0.644 120.762 121.223 0.304 0.000 2.446 329 L HA 0.007 4.347 4.340 -0.000 0.000 0.219 329 L C 1.990 178.907 176.870 0.078 0.000 1.116 329 L CA 1.332 56.277 54.840 0.174 0.000 0.844 329 L CB -0.408 41.725 42.059 0.124 0.000 0.970 329 L HN -0.033 nan 8.230 nan 0.000 0.457 330 K N -2.451 117.950 120.400 0.001 0.000 2.387 330 K HA 0.102 4.422 4.320 -0.000 0.000 0.197 330 K C -0.159 176.182 176.600 -0.432 0.000 1.127 330 K CA 0.142 56.242 56.287 -0.311 0.000 0.950 330 K CB 0.456 32.596 32.500 -0.599 0.000 1.017 330 K HN 0.019 nan 8.250 nan 0.000 0.519 331 Y N 0.000 120.406 120.300 0.177 0.000 2.660 331 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 331 Y CA 0.000 58.204 58.100 0.174 0.000 1.940 331 Y CB 0.000 38.551 38.460 0.151 0.000 1.050 331 Y HN 0.000 nan 8.280 nan 0.000 0.758