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 3ht4_1_C DATA FIRST_RESID 5 DATA SEQUENCE LKNGEKIAPI VKEVESQITE VHKRADEVIE SNQFRVLESF GKHKISDSHF DATA SEQUENCE IPTTGYGYDD IGRDTLEKVY ADVFGAEAGL VRPQIISGTH AISTALFGIL DATA SEQUENCE RPGDELLYIT GKPYDTLEEI VGVRGKGVGS FKEYNIGYNA VPLTEGGLVD DATA SEQUENCE FEAVAAAIHS NTKXIGIQRS KGYATRPSFT ISQIKEXIAF VKEIKPDVVV DATA SEQUENCE FVDNCYGEFI EEQEPCHVGA DLXAGSLIKN PGGGIVKTGG YIVGKEQYVE DATA SEQUENCE ACAYRLTSPG IGAEAGASLY SLQEXYQGFF LAPHVAGQAL KGAIFTAAFL DATA SEQUENCE EKLGXNTSPA WNAPRTDLIQ SVQFDDKDRX IAFCQAIQYA SPINSHFTPY DATA SEQUENCE ANYXPGYEDD VIXAAGTFIQ GASIELSADG PIRPPYVAYV QGGLTYSHVK DATA SEQUENCE IAICSAIDEL I 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 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.893 176.870 0.038 0.000 1.165 5 L CA 0.000 54.863 54.840 0.038 0.000 0.813 5 L CB 0.000 42.085 42.059 0.044 0.000 0.961 6 K N 0.894 121.318 120.400 0.041 0.000 2.001 6 K HA 0.174 4.496 4.320 0.003 0.000 0.208 6 K C 1.364 177.986 176.600 0.037 0.000 1.048 6 K CA 2.367 58.675 56.287 0.035 0.000 0.932 6 K CB -0.892 31.628 32.500 0.033 0.000 0.715 6 K HN 2.505 nan 8.250 nan 0.000 0.437 7 N N 1.377 120.104 118.700 0.045 0.000 2.758 7 N HA 0.421 5.163 4.740 0.003 0.000 0.293 7 N C 0.601 176.147 175.510 0.059 0.000 1.273 7 N CA 0.091 53.170 53.050 0.049 0.000 1.022 7 N CB 0.219 38.737 38.487 0.052 0.000 1.334 7 N HN 0.671 nan 8.380 nan 0.000 0.519 8 G N -1.142 107.689 108.800 0.052 0.000 4.829 8 G HA2 0.495 4.457 3.960 0.003 0.000 0.320 8 G HA3 0.495 4.457 3.960 0.003 0.000 0.320 8 G C 0.430 175.358 174.900 0.046 0.000 1.445 8 G CA 0.793 45.926 45.100 0.056 0.000 1.151 8 G HN 0.689 nan 8.290 nan 0.000 0.572 9 E N 0.359 120.587 120.200 0.047 0.000 2.703 9 E HA 0.093 4.445 4.350 0.003 0.000 0.214 9 E C 1.428 178.054 176.600 0.043 0.000 0.944 9 E CA 0.445 56.869 56.400 0.039 0.000 1.299 9 E CB -0.277 29.441 29.700 0.030 0.000 1.189 9 E HN 0.570 nan 8.360 nan 0.000 0.597 10 K N -0.333 120.099 120.400 0.054 0.000 2.348 10 K HA 0.397 4.719 4.320 0.003 0.000 0.194 10 K C 1.869 178.522 176.600 0.088 0.000 1.052 10 K CA 0.587 56.908 56.287 0.058 0.000 1.004 10 K CB 0.444 32.974 32.500 0.050 0.000 0.873 10 K HN 0.279 nan 8.250 nan 0.000 0.523 11 I N 1.354 121.990 120.570 0.110 0.000 2.585 11 I HA -0.016 4.156 4.170 0.003 0.000 0.254 11 I C 2.303 178.501 176.117 0.135 0.000 1.129 11 I CA 0.610 62.016 61.300 0.177 0.000 1.455 11 I CB 0.125 38.248 38.000 0.205 0.000 1.111 11 I HN 0.216 nan 8.210 nan 0.000 0.433 12 A N 1.819 124.687 122.820 0.080 0.000 1.908 12 A HA -0.093 4.229 4.320 0.003 0.000 0.218 12 A C -0.237 177.377 177.584 0.050 0.000 1.181 12 A CA 1.752 53.818 52.037 0.048 0.000 0.627 12 A CB -2.018 17.002 19.000 0.033 0.000 0.818 12 A HN 0.358 nan 8.150 nan 0.000 0.445 13 P HA -0.001 nan 4.420 nan 0.000 0.223 13 P C 1.194 178.533 177.300 0.065 0.000 1.151 13 P CA 0.653 63.782 63.100 0.048 0.000 0.787 13 P CB 0.008 31.732 31.700 0.039 0.000 0.788 14 I N -0.808 119.826 120.570 0.106 0.000 2.339 14 I HA -0.133 4.039 4.170 0.003 0.000 0.245 14 I C 2.188 178.418 176.117 0.188 0.000 1.096 14 I CA 0.957 62.350 61.300 0.155 0.000 1.408 14 I CB -0.597 37.539 38.000 0.226 0.000 1.092 14 I HN -0.159 nan 8.210 nan 0.000 0.423 15 V N -1.232 118.778 119.914 0.159 0.000 2.626 15 V HA -0.185 3.937 4.120 0.003 0.000 0.252 15 V C 2.348 178.502 176.094 0.100 0.000 1.067 15 V CA 1.506 63.850 62.300 0.073 0.000 1.081 15 V CB -0.889 30.873 31.823 -0.101 0.000 0.686 15 V HN 0.234 nan 8.190 nan 0.000 0.468 16 K N 0.683 121.119 120.400 0.060 0.000 2.209 16 K HA -0.127 4.195 4.320 0.003 0.000 0.204 16 K C 2.150 178.770 176.600 0.033 0.000 1.048 16 K CA 1.731 58.041 56.287 0.039 0.000 0.940 16 K CB -0.186 32.330 32.500 0.026 0.000 0.729 16 K HN 0.732 nan 8.250 nan 0.000 0.451 17 E N -1.132 119.092 120.200 0.039 0.000 2.216 17 E HA -0.022 4.330 4.350 0.003 0.000 0.192 17 E C 1.536 178.120 176.600 -0.027 0.000 0.973 17 E CA 0.303 56.706 56.400 0.005 0.000 0.851 17 E CB 0.301 30.005 29.700 0.006 0.000 0.804 17 E HN -0.015 nan 8.360 nan 0.000 0.477 18 V N 1.617 121.541 119.914 0.018 0.000 2.287 18 V HA -0.305 3.816 4.120 0.003 0.000 0.248 18 V C 2.046 178.120 176.094 -0.033 0.000 1.053 18 V CA 2.291 64.569 62.300 -0.036 0.000 1.027 18 V CB -0.525 31.323 31.823 0.042 0.000 0.646 18 V HN 0.323 nan 8.190 nan 0.000 0.447 19 E N -0.164 120.090 120.200 0.091 0.000 2.031 19 E HA -0.216 4.135 4.350 0.003 0.000 0.193 19 E C 2.368 178.934 176.600 -0.056 0.000 0.994 19 E CA 1.597 58.025 56.400 0.046 0.000 0.800 19 E CB -0.333 29.407 29.700 0.067 0.000 0.752 19 E HN 0.448 nan 8.360 nan 0.000 0.447 20 S N 0.155 115.828 115.700 -0.045 0.000 2.507 20 S HA -0.160 4.312 4.470 0.003 0.000 0.235 20 S C 1.820 176.364 174.600 -0.093 0.000 0.988 20 S CA 0.888 59.056 58.200 -0.053 0.000 0.944 20 S CB -0.017 63.164 63.200 -0.032 0.000 0.762 20 S HN 0.246 nan 8.310 nan 0.000 0.526 21 Q N 0.582 120.283 119.800 -0.164 0.000 2.204 21 Q HA 0.078 4.420 4.340 0.003 0.000 0.198 21 Q C 1.707 177.489 176.000 -0.363 0.000 0.946 21 Q CA 0.965 56.605 55.803 -0.272 0.000 0.859 21 Q CB -0.046 28.448 28.738 -0.407 0.000 0.946 21 Q HN 0.791 nan 8.270 nan 0.000 0.474 22 I N -1.553 118.794 120.570 -0.373 0.000 3.735 22 I HA 0.139 4.311 4.170 0.003 0.000 0.310 22 I C 1.058 177.043 176.117 -0.220 0.000 1.270 22 I CA 0.146 61.246 61.300 -0.333 0.000 1.207 22 I CB -0.065 37.693 38.000 -0.404 0.000 1.013 22 I HN -0.090 nan 8.210 nan 0.000 0.452 23 T N 1.247 115.724 114.554 -0.130 0.000 2.699 23 T HA -0.160 4.191 4.350 0.003 0.000 0.268 23 T C 1.690 176.398 174.700 0.012 0.000 1.036 23 T CA 1.907 63.974 62.100 -0.055 0.000 1.147 23 T CB -0.219 68.634 68.868 -0.025 0.000 0.862 23 T HN 0.519 nan 8.240 nan 0.000 0.446 24 E N 1.069 121.294 120.200 0.042 0.000 2.112 24 E HA -0.033 4.319 4.350 0.003 0.000 0.190 24 E C 2.689 179.351 176.600 0.103 0.000 0.979 24 E CA 0.837 57.281 56.400 0.073 0.000 0.814 24 E CB -0.603 29.146 29.700 0.081 0.000 0.762 24 E HN 0.500 nan 8.360 nan 0.000 0.460 25 V N 1.216 121.213 119.914 0.138 0.000 2.392 25 V HA -0.262 3.860 4.120 0.003 0.000 0.249 25 V C 2.223 178.440 176.094 0.204 0.000 1.059 25 V CA 1.905 64.308 62.300 0.171 0.000 1.051 25 V CB -0.981 30.992 31.823 0.250 0.000 0.658 25 V HN 0.143 nan 8.190 nan 0.000 0.455 26 H N 0.873 119.981 119.070 0.063 0.000 2.270 26 H HA -0.048 4.510 4.556 0.003 0.000 0.299 26 H C 2.322 177.641 175.328 -0.015 0.000 1.077 26 H CA 1.869 57.919 56.048 0.003 0.000 1.294 26 H CB -0.427 29.302 29.762 -0.056 0.000 1.371 26 H HN 0.288 nan 8.280 nan 0.000 0.491 27 K N 0.335 120.812 120.400 0.128 0.000 2.144 27 K HA -0.158 4.164 4.320 0.003 0.000 0.209 27 K C 2.257 178.883 176.600 0.044 0.000 1.047 27 K CA 1.082 57.401 56.287 0.053 0.000 0.927 27 K CB -0.049 32.477 32.500 0.043 0.000 0.716 27 K HN 0.057 nan 8.250 nan 0.000 0.454 28 R N -0.027 120.513 120.500 0.066 0.000 2.148 28 R HA 0.046 4.388 4.340 0.003 0.000 0.223 28 R C 1.757 178.085 176.300 0.046 0.000 1.088 28 R CA 1.407 57.539 56.100 0.053 0.000 0.985 28 R CB -0.152 30.186 30.300 0.062 0.000 0.880 28 R HN 0.207 nan 8.270 nan 0.000 0.451 29 A N 0.851 123.705 122.820 0.056 0.000 2.016 29 A HA -0.066 4.256 4.320 0.003 0.000 0.217 29 A C 1.622 179.197 177.584 -0.016 0.000 1.162 29 A CA 1.124 53.179 52.037 0.029 0.000 0.662 29 A CB -0.159 18.865 19.000 0.040 0.000 0.812 29 A HN 0.287 nan 8.150 nan 0.000 0.450 30 D N 0.084 120.468 120.400 -0.026 0.000 2.097 30 D HA -0.149 4.493 4.640 0.003 0.000 0.195 30 D C 1.765 178.051 176.300 -0.024 0.000 0.989 30 D CA 1.412 55.386 54.000 -0.044 0.000 0.827 30 D CB -0.309 40.464 40.800 -0.045 0.000 0.966 30 D HN 0.605 nan 8.370 nan 0.000 0.456 31 E N 0.323 120.521 120.200 -0.003 0.000 2.065 31 E HA -0.181 4.170 4.350 0.003 0.000 0.201 31 E C 2.174 178.778 176.600 0.006 0.000 1.016 31 E CA 1.227 57.631 56.400 0.006 0.000 0.818 31 E CB -0.055 29.655 29.700 0.016 0.000 0.749 31 E HN 0.126 nan 8.360 nan 0.000 0.453 32 V N 0.337 120.256 119.914 0.008 0.000 3.041 32 V HA -0.101 4.021 4.120 0.003 0.000 0.260 32 V C 1.744 177.828 176.094 -0.016 0.000 1.105 32 V CA 0.829 63.135 62.300 0.011 0.000 1.125 32 V CB -0.278 31.563 31.823 0.030 0.000 0.730 32 V HN 0.243 nan 8.190 nan 0.000 0.479 33 I N 0.375 120.922 120.570 -0.039 0.000 2.090 33 I HA -0.225 3.946 4.170 0.003 0.000 0.236 33 I C 2.637 178.701 176.117 -0.088 0.000 1.064 33 I CA 2.360 63.610 61.300 -0.082 0.000 1.324 33 I CB -0.499 37.448 38.000 -0.088 0.000 1.044 33 I HN 0.416 nan 8.210 nan 0.000 0.399 34 E N 0.490 120.659 120.200 -0.052 0.000 2.086 34 E HA -0.314 4.038 4.350 0.003 0.000 0.200 34 E C 2.258 178.871 176.600 0.021 0.000 1.012 34 E CA 2.049 58.430 56.400 -0.033 0.000 0.812 34 E CB -0.054 29.637 29.700 -0.016 0.000 0.743 34 E HN 0.342 nan 8.360 nan 0.000 0.453 35 S N 0.004 115.721 115.700 0.028 0.000 2.402 35 S HA -0.106 4.365 4.470 0.003 0.000 0.229 35 S C 1.685 176.297 174.600 0.019 0.000 1.021 35 S CA 1.174 59.407 58.200 0.056 0.000 0.974 35 S CB -0.178 63.042 63.200 0.034 0.000 0.800 35 S HN 0.263 nan 8.310 nan 0.000 0.484 36 N N 1.054 119.724 118.700 -0.051 0.000 2.216 36 N HA -0.032 4.709 4.740 0.003 0.000 0.183 36 N C 1.813 177.147 175.510 -0.293 0.000 1.017 36 N CA 1.168 54.122 53.050 -0.160 0.000 0.861 36 N CB -0.533 37.808 38.487 -0.243 0.000 0.986 36 N HN 0.617 nan 8.380 nan 0.000 0.428 37 Q N 0.023 119.675 119.800 -0.247 0.000 2.096 37 Q HA 0.083 4.425 4.340 0.003 0.000 0.197 37 Q C 1.877 177.857 176.000 -0.033 0.000 0.964 37 Q CA 0.868 56.502 55.803 -0.282 0.000 0.838 37 Q CB -0.358 28.189 28.738 -0.318 0.000 0.906 37 Q HN 0.369 nan 8.270 nan 0.000 0.444 38 F N 0.457 120.337 119.950 -0.118 0.000 2.154 38 F HA -0.280 4.249 4.527 0.003 0.000 0.301 38 F C 2.392 178.179 175.800 -0.021 0.000 1.087 38 F CA 1.134 59.107 58.000 -0.044 0.000 1.274 38 F CB 0.106 39.086 39.000 -0.033 0.000 1.009 38 F HN 0.117 nan 8.300 nan 0.000 0.485 39 R N -0.104 120.468 120.500 0.120 0.000 2.073 39 R HA -0.119 4.223 4.340 0.003 0.000 0.229 39 R C 2.032 178.387 176.300 0.092 0.000 1.120 39 R CA 1.410 57.536 56.100 0.044 0.000 0.967 39 R CB -0.361 29.963 30.300 0.041 0.000 0.862 39 R HN 0.185 nan 8.270 nan 0.000 0.436 40 V N 1.429 121.347 119.914 0.006 0.000 2.343 40 V HA -0.244 3.878 4.120 0.003 0.000 0.247 40 V C 2.235 178.400 176.094 0.119 0.000 1.051 40 V CA 1.535 63.850 62.300 0.025 0.000 1.036 40 V CB -0.503 31.167 31.823 -0.255 0.000 0.654 40 V HN 0.345 nan 8.190 nan 0.000 0.451 41 L N 0.288 121.591 121.223 0.133 0.000 1.989 41 L HA -0.169 4.172 4.340 0.003 0.000 0.211 41 L C 2.474 179.477 176.870 0.220 0.000 1.071 41 L CA 2.018 56.943 54.840 0.141 0.000 0.749 41 L CB -1.032 41.167 42.059 0.234 0.000 0.890 41 L HN 0.273 nan 8.230 nan 0.000 0.431 42 E N -0.347 119.998 120.200 0.241 0.000 2.086 42 E HA -0.287 4.065 4.350 0.003 0.000 0.205 42 E C 2.353 179.072 176.600 0.198 0.000 1.027 42 E CA 1.825 58.327 56.400 0.170 0.000 0.830 42 E CB -0.655 29.073 29.700 0.046 0.000 0.751 42 E HN 0.599 nan 8.360 nan 0.000 0.456 43 S N -0.769 115.099 115.700 0.280 0.000 2.428 43 S HA -0.067 4.405 4.470 0.003 0.000 0.230 43 S C 1.745 176.638 174.600 0.490 0.000 1.014 43 S CA 0.299 58.712 58.200 0.355 0.000 0.957 43 S CB -0.163 63.285 63.200 0.414 0.000 0.784 43 S HN 0.093 nan 8.310 nan 0.000 0.499 44 F N 2.078 122.153 119.950 0.208 0.000 2.075 44 F HA 0.079 4.608 4.527 0.003 0.000 0.297 44 F C 2.682 178.523 175.800 0.067 0.000 1.113 44 F CA 1.043 59.127 58.000 0.140 0.000 1.218 44 F CB -1.330 37.705 39.000 0.057 0.000 0.984 44 F HN 0.313 nan 8.300 nan 0.000 0.472 45 G N -0.870 108.080 108.800 0.251 0.000 2.475 45 G HA2 -0.341 3.621 3.960 0.003 0.000 0.220 45 G HA3 -0.341 3.621 3.960 0.003 0.000 0.220 45 G C 1.751 176.684 174.900 0.055 0.000 1.125 45 G CA 1.221 46.393 45.100 0.120 0.000 0.755 45 G HN 0.318 nan 8.290 nan 0.000 0.565 46 K N -0.496 119.923 120.400 0.032 0.000 2.076 46 K HA 0.002 4.324 4.320 0.003 0.000 0.204 46 K C 1.740 178.201 176.600 -0.233 0.000 1.051 46 K CA 0.681 56.891 56.287 -0.128 0.000 0.949 46 K CB -0.033 32.335 32.500 -0.220 0.000 0.726 46 K HN 0.401 nan 8.250 nan 0.000 0.443 47 H N 0.334 119.413 119.070 0.015 0.000 2.524 47 H HA 0.145 4.703 4.556 0.003 0.000 0.280 47 H C -0.200 175.092 175.328 -0.061 0.000 1.018 47 H CA 0.184 56.220 56.048 -0.020 0.000 1.165 47 H CB 0.425 30.159 29.762 -0.047 0.000 1.411 47 H HN 0.112 nan 8.280 nan 0.000 0.569 48 K N 1.346 121.761 120.400 0.024 0.000 3.003 48 K HA -0.162 4.160 4.320 0.003 0.000 0.257 48 K C 0.468 177.016 176.600 -0.087 0.000 0.958 48 K CA 0.198 56.480 56.287 -0.007 0.000 0.707 48 K CB -1.093 31.418 32.500 0.017 0.000 1.279 48 K HN 0.373 nan 8.250 nan 0.000 0.479 49 I N -1.043 119.365 120.570 -0.271 0.000 2.880 49 I HA 0.043 4.215 4.170 0.003 0.000 0.296 49 I C 0.609 176.453 176.117 -0.454 0.000 1.220 49 I CA 0.470 61.325 61.300 -0.741 0.000 1.435 49 I CB 0.448 37.873 38.000 -0.958 0.000 1.339 49 I HN 0.230 nan 8.210 nan 0.000 0.583 50 S N 3.160 118.618 115.700 -0.404 0.000 2.732 50 S HA 0.473 4.945 4.470 0.003 0.000 0.293 50 S C 0.260 174.465 174.600 -0.658 0.000 1.159 50 S CA -0.288 57.751 58.200 -0.268 0.000 0.847 50 S CB 1.757 64.911 63.200 -0.077 0.000 1.169 50 S HN 0.712 nan 8.310 nan 0.000 0.501 51 D N 0.647 120.675 120.400 -0.620 0.000 2.378 51 D HA -0.024 4.618 4.640 0.003 0.000 0.227 51 D C 1.502 177.495 176.300 -0.512 0.000 1.012 51 D CA 0.865 54.353 54.000 -0.854 0.000 0.905 51 D CB -0.455 40.207 40.800 -0.231 0.000 0.895 51 D HN 0.515 nan 8.370 nan 0.000 0.532 52 S N -0.312 115.168 115.700 -0.366 0.000 2.524 52 S HA -0.053 4.419 4.470 0.003 0.000 0.216 52 S C 1.308 175.746 174.600 -0.270 0.000 0.987 52 S CA -0.145 57.908 58.200 -0.246 0.000 0.909 52 S CB -0.496 62.569 63.200 -0.226 0.000 0.781 52 S HN 0.208 nan 8.310 nan 0.000 0.521 53 H N 0.309 119.154 119.070 -0.376 0.000 2.547 53 H HA 0.293 4.851 4.556 0.003 0.000 0.272 53 H C 0.508 175.919 175.328 0.138 0.000 0.989 53 H CA 0.645 56.593 56.048 -0.166 0.000 1.214 53 H CB -0.256 29.311 29.762 -0.326 0.000 1.389 53 H HN 0.422 nan 8.280 nan 0.000 0.577 54 F N 0.223 120.235 119.950 0.104 0.000 2.797 54 F HA 0.091 4.620 4.527 0.003 0.000 0.302 54 F C 0.487 176.350 175.800 0.105 0.000 1.130 54 F CA -0.619 57.456 58.000 0.125 0.000 1.387 54 F CB -0.273 38.772 39.000 0.074 0.000 1.107 54 F HN 0.006 nan 8.300 nan 0.000 0.577 55 I N 2.653 123.357 120.570 0.224 0.000 2.556 55 I HA 0.148 4.320 4.170 0.003 0.000 0.284 55 I C -2.076 174.134 176.117 0.155 0.000 1.114 55 I CA -3.339 58.049 61.300 0.147 0.000 1.418 55 I CB -0.350 37.689 38.000 0.065 0.000 1.394 55 I HN -0.199 nan 8.210 nan 0.000 0.552 56 P HA 0.154 nan 4.420 nan 0.000 0.269 56 P C -0.377 176.994 177.300 0.118 0.000 1.209 56 P CA -0.041 63.175 63.100 0.193 0.000 0.776 56 P CB 0.450 32.353 31.700 0.338 0.000 0.876 57 T N -1.562 113.039 114.554 0.079 0.000 2.848 57 T HA 0.627 4.979 4.350 0.003 0.000 0.285 57 T C -0.015 174.683 174.700 -0.003 0.000 0.995 57 T CA -0.649 61.476 62.100 0.042 0.000 0.970 57 T CB 0.938 69.834 68.868 0.047 0.000 0.976 57 T HN 0.432 nan 8.240 nan 0.000 0.441 58 T N 0.379 114.916 114.554 -0.027 0.000 2.893 58 T HA 0.811 5.163 4.350 0.003 0.000 0.279 58 T C 1.269 175.896 174.700 -0.121 0.000 0.991 58 T CA 0.204 62.258 62.100 -0.076 0.000 0.950 58 T CB 0.727 69.550 68.868 -0.075 0.000 1.223 58 T HN 1.950 nan 8.240 nan 0.000 0.585 59 G N 0.563 109.258 108.800 -0.174 0.000 2.596 59 G HA2 -0.316 3.646 3.960 0.003 0.000 0.304 59 G HA3 -0.316 3.646 3.960 0.003 0.000 0.304 59 G C 0.465 175.195 174.900 -0.283 0.000 1.189 59 G CA 0.789 45.705 45.100 -0.308 0.000 0.986 59 G HN 0.842 nan 8.290 nan 0.000 0.548 60 Y N 2.703 122.796 120.300 -0.345 0.000 2.616 60 Y HA 0.325 4.877 4.550 0.003 0.000 0.296 60 Y C 2.508 178.151 175.900 -0.429 0.000 1.154 60 Y CA 1.095 58.850 58.100 -0.576 0.000 1.325 60 Y CB -0.580 37.074 38.460 -1.344 0.000 1.007 60 Y HN 1.833 nan 8.280 nan 0.000 0.542 61 G N -0.259 108.481 108.800 -0.100 0.000 2.295 61 G HA2 -0.309 3.653 3.960 0.003 0.000 0.287 61 G HA3 -0.309 3.653 3.960 0.003 0.000 0.287 61 G C -0.260 174.760 174.900 0.200 0.000 1.055 61 G CA -0.068 45.052 45.100 0.034 0.000 0.922 61 G HN 0.191 nan 8.290 nan 0.000 0.503 62 Y N -0.072 120.277 120.300 0.082 0.000 2.340 62 Y HA 0.373 4.925 4.550 0.004 0.000 0.327 62 Y C 1.460 177.381 175.900 0.035 0.000 1.321 62 Y CA -1.121 57.015 58.100 0.059 0.000 1.433 62 Y CB 0.381 38.890 38.460 0.082 0.000 1.373 62 Y HN 0.359 nan 8.280 nan 0.000 0.538 63 D N 0.012 120.520 120.400 0.180 0.000 2.713 63 D HA -0.231 4.411 4.640 0.003 0.000 0.231 63 D C -0.564 175.777 176.300 0.068 0.000 1.173 63 D CA 0.901 54.952 54.000 0.086 0.000 0.628 63 D CB -1.079 39.769 40.800 0.080 0.000 1.033 63 D HN 0.443 nan 8.370 nan 0.000 0.419 64 D N 0.563 121.007 120.400 0.074 0.000 2.564 64 D HA 0.086 4.728 4.640 0.003 0.000 0.226 64 D C 1.477 177.801 176.300 0.040 0.000 1.149 64 D CA -0.630 53.406 54.000 0.060 0.000 0.994 64 D CB -0.075 40.769 40.800 0.073 0.000 1.029 64 D HN 0.017 nan 8.370 nan 0.000 0.517 65 I N 1.656 122.234 120.570 0.014 0.000 2.657 65 I HA -0.122 4.050 4.170 0.003 0.000 0.261 65 I C 2.066 178.214 176.117 0.052 0.000 1.212 65 I CA 0.774 62.075 61.300 0.002 0.000 1.453 65 I CB -0.968 36.993 38.000 -0.064 0.000 1.092 65 I HN 0.363 nan 8.210 nan 0.000 0.452 66 G N 0.523 109.369 108.800 0.077 0.000 2.424 66 G HA2 -0.223 3.738 3.960 0.003 0.000 0.214 66 G HA3 -0.223 3.738 3.960 0.003 0.000 0.214 66 G C 1.812 176.825 174.900 0.189 0.000 1.202 66 G CA 0.539 45.767 45.100 0.213 0.000 0.793 66 G HN 0.248 nan 8.290 nan 0.000 0.534 67 R N 0.508 121.062 120.500 0.090 0.000 2.171 67 R HA -0.158 4.184 4.340 0.003 0.000 0.226 67 R C 2.247 178.530 176.300 -0.028 0.000 1.113 67 R CA 2.302 58.404 56.100 0.005 0.000 0.887 67 R CB -0.684 29.618 30.300 0.003 0.000 0.830 67 R HN 0.219 nan 8.270 nan 0.000 0.432 68 D N -0.385 120.010 120.400 -0.008 0.000 2.133 68 D HA -0.167 4.475 4.640 0.003 0.000 0.192 68 D C 1.897 178.174 176.300 -0.038 0.000 1.001 68 D CA 2.163 56.147 54.000 -0.027 0.000 0.844 68 D CB -0.624 40.171 40.800 -0.009 0.000 0.944 68 D HN 0.431 nan 8.370 nan 0.000 0.447 69 T N 1.372 115.930 114.554 0.007 0.000 2.746 69 T HA -0.139 4.213 4.350 0.003 0.000 0.267 69 T C 1.941 176.570 174.700 -0.118 0.000 1.039 69 T CA 0.496 62.588 62.100 -0.013 0.000 1.142 69 T CB -0.389 68.559 68.868 0.133 0.000 0.866 69 T HN 0.038 nan 8.240 nan 0.000 0.444 70 L N 1.674 122.836 121.223 -0.102 0.000 2.129 70 L HA -0.121 4.221 4.340 0.003 0.000 0.212 70 L C 2.153 178.833 176.870 -0.316 0.000 1.087 70 L CA 1.724 56.354 54.840 -0.349 0.000 0.757 70 L CB -0.708 40.998 42.059 -0.589 0.000 0.896 70 L HN 0.306 nan 8.230 nan 0.000 0.434 71 E N -0.672 119.388 120.200 -0.233 0.000 2.047 71 E HA -0.218 4.134 4.350 0.003 0.000 0.191 71 E C 2.120 178.657 176.600 -0.106 0.000 0.987 71 E CA 1.247 57.538 56.400 -0.181 0.000 0.799 71 E CB -0.150 29.477 29.700 -0.122 0.000 0.752 71 E HN 0.511 nan 8.360 nan 0.000 0.449 72 K N 0.627 120.948 120.400 -0.131 0.000 2.103 72 K HA -0.130 4.192 4.320 0.003 0.000 0.207 72 K C 2.250 178.757 176.600 -0.154 0.000 1.048 72 K CA 1.161 57.378 56.287 -0.116 0.000 0.930 72 K CB -0.155 32.256 32.500 -0.148 0.000 0.716 72 K HN 0.022 nan 8.250 nan 0.000 0.444 73 V N 0.551 120.286 119.914 -0.299 0.000 2.295 73 V HA -0.265 3.857 4.120 0.003 0.000 0.246 73 V C 2.024 178.121 176.094 0.005 0.000 1.049 73 V CA 1.663 63.879 62.300 -0.140 0.000 1.024 73 V CB -0.664 31.077 31.823 -0.136 0.000 0.648 73 V HN 0.193 nan 8.190 nan 0.000 0.447 74 Y N 0.838 120.926 120.300 -0.353 0.000 2.097 74 Y HA -0.255 4.297 4.550 0.003 0.000 0.282 74 Y C 2.562 178.330 175.900 -0.219 0.000 1.152 74 Y CA 1.740 59.534 58.100 -0.510 0.000 1.136 74 Y CB -0.953 37.164 38.460 -0.572 0.000 0.975 74 Y HN 0.176 nan 8.280 nan 0.000 0.498 75 A N -0.186 122.697 122.820 0.104 0.000 1.865 75 A HA -0.292 4.030 4.320 0.003 0.000 0.217 75 A C 2.011 179.682 177.584 0.144 0.000 1.191 75 A CA 2.168 54.297 52.037 0.154 0.000 0.623 75 A CB -1.184 17.890 19.000 0.122 0.000 0.826 75 A HN 0.503 nan 8.150 nan 0.000 0.444 76 D N -0.549 119.939 120.400 0.147 0.000 2.127 76 D HA -0.152 4.490 4.640 0.003 0.000 0.190 76 D C 1.718 178.140 176.300 0.203 0.000 1.000 76 D CA 1.915 56.032 54.000 0.196 0.000 0.839 76 D CB -0.216 40.759 40.800 0.291 0.000 0.955 76 D HN 0.130 nan 8.370 nan 0.000 0.446 77 V N -0.145 119.879 119.914 0.183 0.000 2.626 77 V HA -0.137 3.985 4.120 0.003 0.000 0.252 77 V C 1.554 177.818 176.094 0.282 0.000 1.067 77 V CA 0.937 63.367 62.300 0.216 0.000 1.081 77 V CB -0.504 31.438 31.823 0.197 0.000 0.686 77 V HN 0.215 nan 8.190 nan 0.000 0.468 78 F N 0.450 120.449 119.950 0.081 0.000 2.765 78 F HA 0.420 4.949 4.527 0.003 0.000 0.302 78 F C 1.882 177.418 175.800 -0.439 0.000 1.111 78 F CA -0.037 57.906 58.000 -0.096 0.000 1.359 78 F CB -0.601 38.383 39.000 -0.027 0.000 1.097 78 F HN 0.279 nan 8.300 nan 0.000 0.577 79 G N 0.890 109.581 108.800 -0.183 0.000 2.198 79 G HA2 -0.020 3.942 3.960 0.003 0.000 0.257 79 G HA3 -0.020 3.942 3.960 0.003 0.000 0.257 79 G C 0.198 175.056 174.900 -0.070 0.000 1.042 79 G CA 0.165 45.078 45.100 -0.311 0.000 0.791 79 G HN 0.675 nan 8.290 nan 0.000 0.502 80 A N -1.123 121.731 122.820 0.057 0.000 2.350 80 A HA 0.881 5.203 4.320 0.003 0.000 0.318 80 A C 0.916 178.565 177.584 0.109 0.000 1.132 80 A CA 0.365 52.462 52.037 0.100 0.000 0.811 80 A CB 0.918 20.005 19.000 0.146 0.000 1.313 80 A HN 0.244 nan 8.150 nan 0.000 0.454 81 E N -0.068 120.192 120.200 0.101 0.000 2.047 81 E HA 0.125 4.477 4.350 0.003 0.000 0.191 81 E C 0.761 177.412 176.600 0.084 0.000 0.987 81 E CA 1.383 57.834 56.400 0.085 0.000 0.799 81 E CB 0.042 29.781 29.700 0.065 0.000 0.752 81 E HN 0.735 nan 8.360 nan 0.000 0.449 82 A N 0.139 123.013 122.820 0.090 0.000 2.479 82 A HA 0.748 5.070 4.320 0.003 0.000 0.296 82 A C -0.453 177.189 177.584 0.097 0.000 1.121 82 A CA -0.157 51.924 52.037 0.072 0.000 0.743 82 A CB 2.051 21.081 19.000 0.049 0.000 1.323 82 A HN 0.145 nan 8.150 nan 0.000 0.415 83 G N -0.831 108.008 108.800 0.064 0.000 2.682 83 G HA2 0.567 4.529 3.960 0.003 0.000 0.300 83 G HA3 0.567 4.529 3.960 0.003 0.000 0.300 83 G C -1.809 173.097 174.900 0.010 0.000 1.391 83 G CA -0.358 44.789 45.100 0.078 0.000 0.990 83 G HN 0.945 nan 8.290 nan 0.000 0.501 84 L N 3.039 124.272 121.223 0.017 0.000 2.709 84 L HA 0.496 4.838 4.340 0.003 0.000 0.236 84 L C -0.301 176.533 176.870 -0.061 0.000 1.266 84 L CA -0.819 53.998 54.840 -0.038 0.000 0.987 84 L CB 1.014 43.050 42.059 -0.038 0.000 1.306 84 L HN 0.308 nan 8.230 nan 0.000 0.467 85 V N 5.499 125.327 119.914 -0.143 0.000 2.277 85 V HA 0.641 4.763 4.120 0.003 0.000 0.269 85 V C -0.474 175.477 176.094 -0.239 0.000 1.036 85 V CA -0.239 61.915 62.300 -0.244 0.000 0.821 85 V CB 0.267 31.705 31.823 -0.641 0.000 1.052 85 V HN 0.768 nan 8.190 nan 0.000 0.462 86 R N 4.288 124.702 120.500 -0.143 0.000 2.680 86 R HA 0.583 4.925 4.340 0.003 0.000 0.269 86 R C -2.728 173.536 176.300 -0.060 0.000 1.026 86 R CA -1.801 54.236 56.100 -0.106 0.000 0.889 86 R CB 0.949 31.201 30.300 -0.080 0.000 1.241 86 R HN 0.162 nan 8.270 nan 0.000 0.463 87 P HA -0.185 nan 4.420 nan 0.000 0.216 87 P C 0.696 178.004 177.300 0.014 0.000 1.150 87 P CA 1.208 64.303 63.100 -0.009 0.000 0.843 87 P CB 0.208 31.904 31.700 -0.008 0.000 0.787 88 Q N -0.678 119.127 119.800 0.008 0.000 2.344 88 Q HA -0.126 4.216 4.340 0.003 0.000 0.212 88 Q C 0.624 176.668 176.000 0.073 0.000 0.991 88 Q CA 0.901 56.725 55.803 0.035 0.000 0.897 88 Q CB -1.015 27.733 28.738 0.016 0.000 0.915 88 Q HN 0.368 nan 8.270 nan 0.000 0.438 89 I N 1.151 121.734 120.570 0.022 0.000 2.312 89 I HA 0.094 4.266 4.170 0.003 0.000 0.291 89 I C 1.230 177.425 176.117 0.130 0.000 1.031 89 I CA -0.265 61.051 61.300 0.026 0.000 1.293 89 I CB 0.853 38.786 38.000 -0.111 0.000 1.403 89 I HN 0.115 nan 8.210 nan 0.000 0.484 90 I N 2.594 123.329 120.570 0.275 0.000 3.226 90 I HA 0.120 4.292 4.170 0.003 0.000 0.277 90 I C 0.743 176.935 176.117 0.125 0.000 1.243 90 I CA 0.262 61.657 61.300 0.158 0.000 1.459 90 I CB 0.029 38.099 38.000 0.117 0.000 1.093 90 I HN 0.661 nan 8.210 nan 0.000 0.453 91 S N -0.756 115.036 115.700 0.153 0.000 2.655 91 S HA 0.478 4.950 4.470 0.003 0.000 0.266 91 S C 0.622 175.290 174.600 0.114 0.000 1.149 91 S CA -0.309 57.961 58.200 0.116 0.000 0.818 91 S CB 0.718 63.981 63.200 0.104 0.000 1.130 91 S HN 0.150 nan 8.310 nan 0.000 0.476 92 G N 1.017 109.867 108.800 0.082 0.000 2.459 92 G HA2 -0.093 3.869 3.960 0.003 0.000 0.217 92 G HA3 -0.093 3.869 3.960 0.003 0.000 0.217 92 G C 1.200 176.176 174.900 0.127 0.000 1.183 92 G CA 1.716 46.856 45.100 0.066 0.000 0.776 92 G HN 0.951 nan 8.290 nan 0.000 0.552 93 T N -0.393 114.263 114.554 0.170 0.000 2.721 93 T HA -0.221 4.131 4.350 0.003 0.000 0.268 93 T C 1.938 176.776 174.700 0.231 0.000 1.038 93 T CA 1.634 63.874 62.100 0.233 0.000 1.145 93 T CB -0.431 68.564 68.868 0.212 0.000 0.858 93 T HN 0.606 nan 8.240 nan 0.000 0.459 94 H N 0.315 119.435 119.070 0.083 0.000 2.403 94 H HA 0.214 4.772 4.556 0.003 0.000 0.298 94 H C 2.484 177.843 175.328 0.051 0.000 1.059 94 H CA 0.587 56.674 56.048 0.066 0.000 1.363 94 H CB -0.039 29.753 29.762 0.050 0.000 1.410 94 H HN 0.379 nan 8.280 nan 0.000 0.528 95 A N 0.909 123.741 122.820 0.020 0.000 2.024 95 A HA -0.131 4.190 4.320 0.003 0.000 0.220 95 A C 2.283 179.845 177.584 -0.035 0.000 1.164 95 A CA 1.294 53.283 52.037 -0.080 0.000 0.643 95 A CB -0.505 18.442 19.000 -0.088 0.000 0.806 95 A HN 0.474 nan 8.150 nan 0.000 0.451 96 I N -1.836 118.772 120.570 0.064 0.000 2.585 96 I HA -0.070 4.101 4.170 0.003 0.000 0.254 96 I C 2.642 178.742 176.117 -0.029 0.000 1.129 96 I CA 1.168 62.517 61.300 0.082 0.000 1.455 96 I CB -0.068 38.088 38.000 0.259 0.000 1.111 96 I HN 0.380 nan 8.210 nan 0.000 0.433 97 S N 0.073 115.824 115.700 0.085 0.000 2.446 97 S HA -0.108 4.364 4.470 0.003 0.000 0.225 97 S C 1.992 176.737 174.600 0.241 0.000 1.016 97 S CA 1.551 59.850 58.200 0.166 0.000 0.943 97 S CB -0.197 63.179 63.200 0.293 0.000 0.786 97 S HN 0.338 nan 8.310 nan 0.000 0.508 98 T N 1.726 116.355 114.554 0.124 0.000 2.788 98 T HA 0.045 4.397 4.350 0.003 0.000 0.268 98 T C 1.930 176.617 174.700 -0.021 0.000 1.044 98 T CA 1.358 63.477 62.100 0.032 0.000 1.139 98 T CB -0.424 68.339 68.868 -0.175 0.000 0.867 98 T HN 0.519 nan 8.240 nan 0.000 0.454 99 A N 0.714 123.457 122.820 -0.128 0.000 1.911 99 A HA 0.249 4.571 4.320 0.003 0.000 0.212 99 A C 2.260 179.643 177.584 -0.334 0.000 1.189 99 A CA 0.456 52.344 52.037 -0.249 0.000 0.639 99 A CB -0.594 18.174 19.000 -0.388 0.000 0.839 99 A HN 0.396 nan 8.150 nan 0.000 0.449 100 L N -1.568 119.421 121.223 -0.390 0.000 1.971 100 L HA -0.225 4.117 4.340 0.003 0.000 0.215 100 L C 2.522 179.251 176.870 -0.235 0.000 1.072 100 L CA 1.767 56.418 54.840 -0.316 0.000 0.758 100 L CB -0.757 41.173 42.059 -0.215 0.000 0.889 100 L HN 0.369 nan 8.230 nan 0.000 0.433 101 F N 0.272 120.164 119.950 -0.097 0.000 2.234 101 F HA -0.068 4.461 4.527 0.003 0.000 0.299 101 F C 2.462 178.163 175.800 -0.165 0.000 1.087 101 F CA 1.152 59.046 58.000 -0.177 0.000 1.340 101 F CB -1.139 37.774 39.000 -0.144 0.000 1.031 101 F HN 0.027 nan 8.300 nan 0.000 0.500 102 G N -0.929 107.905 108.800 0.057 0.000 2.653 102 G HA2 -0.116 3.846 3.960 0.003 0.000 0.212 102 G HA3 -0.116 3.846 3.960 0.003 0.000 0.212 102 G C 1.401 176.311 174.900 0.016 0.000 1.138 102 G CA 0.874 45.992 45.100 0.030 0.000 0.782 102 G HN 0.461 nan 8.290 nan 0.000 0.535 103 I N -1.538 119.012 120.570 -0.033 0.000 5.010 103 I HA 0.278 4.449 4.170 0.003 0.000 0.329 103 I C 0.257 176.334 176.117 -0.066 0.000 1.229 103 I CA -0.188 61.094 61.300 -0.031 0.000 1.399 103 I CB 0.652 38.610 38.000 -0.070 0.000 1.459 103 I HN -0.105 nan 8.210 nan 0.000 0.500 104 L N 3.214 124.355 121.223 -0.136 0.000 2.319 104 L HA 0.304 4.646 4.340 0.003 0.000 0.280 104 L C -0.077 176.693 176.870 -0.167 0.000 1.099 104 L CA -0.141 54.584 54.840 -0.192 0.000 0.828 104 L CB 0.340 42.171 42.059 -0.380 0.000 1.150 104 L HN 0.114 nan 8.230 nan 0.000 0.442 105 R N 3.320 123.754 120.500 -0.110 0.000 2.923 105 R HA 0.555 4.897 4.340 0.003 0.000 0.252 105 R C -2.482 173.792 176.300 -0.044 0.000 1.130 105 R CA -2.684 53.375 56.100 -0.068 0.000 1.043 105 R CB 0.381 30.662 30.300 -0.032 0.000 1.205 105 R HN 0.214 nan 8.270 nan 0.000 0.495 106 P HA 0.063 nan 4.420 nan 0.000 0.266 106 P C 0.594 177.908 177.300 0.022 0.000 1.195 106 P CA 0.965 64.088 63.100 0.038 0.000 0.768 106 P CB 0.389 32.125 31.700 0.061 0.000 0.838 107 G N 1.103 109.923 108.800 0.033 0.000 2.225 107 G HA2 -0.188 3.773 3.960 0.003 0.000 0.254 107 G HA3 -0.188 3.773 3.960 0.003 0.000 0.254 107 G C 0.107 175.021 174.900 0.023 0.000 0.988 107 G CA -0.139 44.980 45.100 0.032 0.000 0.625 107 G HN 0.520 nan 8.290 nan 0.000 0.527 108 D N 0.843 121.245 120.400 0.004 0.000 2.348 108 D HA 0.583 5.225 4.640 0.003 0.000 0.249 108 D C 0.327 176.636 176.300 0.014 0.000 1.110 108 D CA 0.061 54.054 54.000 -0.012 0.000 0.967 108 D CB 0.955 41.729 40.800 -0.044 0.000 1.139 108 D HN 0.460 nan 8.370 nan 0.000 0.466 109 E N 0.253 120.455 120.200 0.004 0.000 2.248 109 E HA 0.351 4.703 4.350 0.003 0.000 0.267 109 E C -1.026 175.617 176.600 0.073 0.000 0.877 109 E CA -0.900 55.528 56.400 0.046 0.000 0.759 109 E CB 2.383 32.064 29.700 -0.031 0.000 1.182 109 E HN 0.081 nan 8.360 nan 0.000 0.418 110 L N 4.191 125.534 121.223 0.201 0.000 2.264 110 L HA 0.380 4.721 4.340 0.003 0.000 0.289 110 L C -1.518 175.459 176.870 0.177 0.000 1.044 110 L CA -0.549 54.437 54.840 0.242 0.000 0.807 110 L CB 0.889 43.227 42.059 0.465 0.000 1.192 110 L HN 0.420 nan 8.230 nan 0.000 0.425 111 L N 6.320 127.604 121.223 0.102 0.000 2.313 111 L HA 0.386 4.728 4.340 0.003 0.000 0.273 111 L C -1.146 175.781 176.870 0.095 0.000 1.028 111 L CA -0.137 54.740 54.840 0.062 0.000 0.871 111 L CB 0.318 42.385 42.059 0.015 0.000 1.242 111 L HN 0.523 nan 8.230 nan 0.000 0.434 112 Y N 4.676 125.003 120.300 0.045 0.000 2.496 112 Y HA 0.100 4.652 4.550 0.003 0.000 0.334 112 Y C 1.542 177.458 175.900 0.026 0.000 1.080 112 Y CA 0.557 58.703 58.100 0.077 0.000 1.355 112 Y CB 0.808 39.361 38.460 0.155 0.000 1.193 112 Y HN 0.662 nan 8.280 nan 0.000 0.523 113 I N -0.613 119.986 120.570 0.048 0.000 3.645 113 I HA 0.060 4.232 4.170 0.003 0.000 0.300 113 I C 1.285 177.403 176.117 0.002 0.000 1.260 113 I CA 0.529 61.841 61.300 0.021 0.000 1.365 113 I CB 0.002 37.998 38.000 -0.007 0.000 1.077 113 I HN 0.512 nan 8.210 nan 0.000 0.439 114 T N -0.438 114.160 114.554 0.073 0.000 3.272 114 T HA 0.551 4.902 4.350 0.003 0.000 0.250 114 T C 0.995 175.818 174.700 0.204 0.000 1.082 114 T CA 0.188 62.355 62.100 0.112 0.000 0.968 114 T CB -0.804 68.188 68.868 0.207 0.000 1.015 114 T HN 0.808 nan 8.240 nan 0.000 0.563 115 G N 1.573 110.472 108.800 0.166 0.000 2.782 115 G HA2 -0.199 3.762 3.960 0.003 0.000 0.228 115 G HA3 -0.199 3.762 3.960 0.003 0.000 0.228 115 G C -0.631 174.360 174.900 0.151 0.000 1.372 115 G CA -0.949 44.231 45.100 0.134 0.000 0.862 115 G HN 0.545 nan 8.290 nan 0.000 0.547 116 K N 1.419 121.872 120.400 0.089 0.000 2.473 116 K HA 0.153 4.475 4.320 0.003 0.000 0.277 116 K C -1.622 174.990 176.600 0.020 0.000 1.052 116 K CA -0.158 56.157 56.287 0.047 0.000 1.114 116 K CB 0.161 32.688 32.500 0.045 0.000 0.869 116 K HN 0.267 nan 8.250 nan 0.000 0.481 117 P HA -0.042 nan 4.420 nan 0.000 0.275 117 P C -0.910 176.354 177.300 -0.060 0.000 1.270 117 P CA -0.249 62.733 63.100 -0.198 0.000 0.791 117 P CB 0.208 31.462 31.700 -0.744 0.000 1.089 118 Y N -1.492 118.788 120.300 -0.034 0.000 2.397 118 Y HA 0.143 4.695 4.550 0.003 0.000 0.335 118 Y C 1.302 177.202 175.900 0.000 0.000 1.213 118 Y CA -0.489 57.628 58.100 0.027 0.000 1.391 118 Y CB -0.685 37.810 38.460 0.059 0.000 1.293 118 Y HN 0.269 nan 8.280 nan 0.000 0.557 119 D N 1.903 122.334 120.400 0.052 0.000 2.412 119 D HA -0.271 4.371 4.640 0.003 0.000 0.191 119 D C 1.906 178.034 176.300 -0.285 0.000 1.019 119 D CA 3.261 57.214 54.000 -0.078 0.000 0.866 119 D CB -0.635 40.184 40.800 0.031 0.000 0.966 119 D HN 0.900 nan 8.370 nan 0.000 0.459 120 T N 0.225 114.591 114.554 -0.313 0.000 2.897 120 T HA -0.133 4.219 4.350 0.003 0.000 0.271 120 T C 2.048 176.515 174.700 -0.388 0.000 1.084 120 T CA 0.387 62.336 62.100 -0.251 0.000 1.123 120 T CB -0.222 68.632 68.868 -0.024 0.000 0.865 120 T HN 0.156 nan 8.240 nan 0.000 0.496 121 L N 0.699 121.525 121.223 -0.662 0.000 2.291 121 L HA -0.053 4.288 4.340 0.003 0.000 0.214 121 L C 3.140 179.673 176.870 -0.563 0.000 1.120 121 L CA 1.396 55.881 54.840 -0.592 0.000 0.799 121 L CB -0.651 40.990 42.059 -0.697 0.000 0.925 121 L HN 0.426 nan 8.230 nan 0.000 0.446 122 E N 0.412 120.337 120.200 -0.459 0.000 2.038 122 E HA -0.321 4.031 4.350 0.003 0.000 0.195 122 E C 1.807 178.228 176.600 -0.298 0.000 1.000 122 E CA 1.772 57.949 56.400 -0.371 0.000 0.803 122 E CB -0.844 28.714 29.700 -0.236 0.000 0.750 122 E HN 0.677 nan 8.360 nan 0.000 0.448 123 E N -0.547 119.522 120.200 -0.218 0.000 2.396 123 E HA -0.039 4.313 4.350 0.003 0.000 0.200 123 E C 1.901 178.438 176.600 -0.104 0.000 1.023 123 E CA 0.985 57.308 56.400 -0.129 0.000 0.857 123 E CB -0.194 29.453 29.700 -0.088 0.000 0.775 123 E HN 0.672 nan 8.360 nan 0.000 0.525 124 I N -0.369 120.085 120.570 -0.193 0.000 3.462 124 I HA -0.092 4.080 4.170 0.003 0.000 0.290 124 I C 1.817 177.775 176.117 -0.264 0.000 1.236 124 I CA 0.194 61.417 61.300 -0.128 0.000 1.418 124 I CB 0.577 38.471 38.000 -0.177 0.000 1.102 124 I HN 0.030 nan 8.210 nan 0.000 0.441 125 V N -2.130 117.480 119.914 -0.507 0.000 3.590 125 V HA 0.482 4.604 4.120 0.003 0.000 0.265 125 V C 1.415 177.419 176.094 -0.151 0.000 1.239 125 V CA 0.466 62.383 62.300 -0.638 0.000 1.117 125 V CB -0.420 30.765 31.823 -1.062 0.000 0.818 125 V HN 0.453 nan 8.190 nan 0.000 0.451 126 G N 0.152 108.901 108.800 -0.085 0.000 2.132 126 G HA2 -0.208 3.754 3.960 0.003 0.000 0.228 126 G HA3 -0.208 3.754 3.960 0.003 0.000 0.228 126 G C 0.380 175.276 174.900 -0.007 0.000 1.000 126 G CA 0.264 45.369 45.100 0.008 0.000 0.693 126 G HN 0.598 nan 8.290 nan 0.000 0.515 127 V N -0.749 119.129 119.914 -0.060 0.000 3.354 127 V HA 0.223 4.345 4.120 0.003 0.000 0.258 127 V C 2.184 178.256 176.094 -0.036 0.000 1.159 127 V CA 2.083 64.367 62.300 -0.028 0.000 1.125 127 V CB 0.121 31.930 31.823 -0.025 0.000 0.774 127 V HN 0.503 nan 8.190 nan 0.000 0.464 128 R N -1.319 119.147 120.500 -0.057 0.000 2.591 128 R HA 0.178 4.519 4.340 0.003 0.000 0.288 128 R C 1.916 178.193 176.300 -0.038 0.000 0.947 128 R CA 0.576 56.647 56.100 -0.049 0.000 1.085 128 R CB 0.335 30.591 30.300 -0.073 0.000 1.618 128 R HN 0.376 nan 8.270 nan 0.000 0.524 129 G N 1.146 109.925 108.800 -0.034 0.000 2.776 129 G HA2 -0.153 3.809 3.960 0.003 0.000 0.209 129 G HA3 -0.153 3.809 3.960 0.003 0.000 0.209 129 G C 0.819 175.720 174.900 0.002 0.000 1.145 129 G CA 0.145 45.235 45.100 -0.016 0.000 0.791 129 G HN 0.032 nan 8.290 nan 0.000 0.530 130 K N -0.843 119.559 120.400 0.002 0.000 3.274 130 K HA -0.187 4.135 4.320 0.003 0.000 0.300 130 K C 1.075 177.686 176.600 0.018 0.000 1.230 130 K CA 1.146 57.438 56.287 0.008 0.000 0.884 130 K CB -1.688 30.815 32.500 0.004 0.000 1.242 130 K HN 1.431 nan 8.250 nan 0.000 0.467 131 G N -0.001 108.818 108.800 0.031 0.000 2.298 131 G HA2 -0.280 3.682 3.960 0.003 0.000 0.287 131 G HA3 -0.280 3.682 3.960 0.003 0.000 0.287 131 G C 0.103 175.031 174.900 0.047 0.000 1.075 131 G CA 0.341 45.471 45.100 0.050 0.000 0.960 131 G HN 0.943 nan 8.290 nan 0.000 0.502 132 V N -2.292 117.655 119.914 0.055 0.000 2.525 132 V HA 0.687 4.809 4.120 0.003 0.000 0.326 132 V C 1.509 177.648 176.094 0.075 0.000 1.477 132 V CA 0.103 62.430 62.300 0.045 0.000 1.579 132 V CB -0.071 31.770 31.823 0.030 0.000 1.489 132 V HN 2.187 nan 8.190 nan 0.000 0.541 133 G N 1.460 110.321 108.800 0.102 0.000 2.132 133 G HA2 -0.226 3.735 3.960 0.003 0.000 0.228 133 G HA3 -0.226 3.735 3.960 0.003 0.000 0.228 133 G C 0.184 175.316 174.900 0.387 0.000 1.000 133 G CA 0.245 45.466 45.100 0.201 0.000 0.693 133 G HN 1.437 nan 8.290 nan 0.000 0.515 134 S N -0.933 114.985 115.700 0.363 0.000 2.669 134 S HA 0.697 5.168 4.470 0.003 0.000 0.270 134 S C 1.185 176.188 174.600 0.672 0.000 1.225 134 S CA -0.181 58.312 58.200 0.488 0.000 0.991 134 S CB 0.846 64.184 63.200 0.231 0.000 0.987 134 S HN 0.279 nan 8.310 nan 0.000 0.552 135 F N 0.897 121.038 119.950 0.319 0.000 2.167 135 F HA -0.134 4.394 4.527 0.003 0.000 0.301 135 F C 2.505 178.464 175.800 0.265 0.000 1.066 135 F CA 1.448 59.609 58.000 0.269 0.000 1.285 135 F CB -0.734 38.309 39.000 0.073 0.000 1.032 135 F HN 0.605 nan 8.300 nan 0.000 0.495 136 K N 0.814 121.438 120.400 0.374 0.000 2.103 136 K HA -0.177 4.145 4.320 0.003 0.000 0.207 136 K C 1.773 178.462 176.600 0.149 0.000 1.048 136 K CA 1.529 57.947 56.287 0.219 0.000 0.930 136 K CB -0.268 32.319 32.500 0.144 0.000 0.716 136 K HN 0.397 nan 8.250 nan 0.000 0.444 137 E N -1.137 119.132 120.200 0.115 0.000 2.371 137 E HA -0.095 4.257 4.350 0.003 0.000 0.194 137 E C 0.803 177.268 176.600 -0.225 0.000 1.012 137 E CA 0.370 56.716 56.400 -0.091 0.000 0.860 137 E CB 0.115 29.689 29.700 -0.210 0.000 0.811 137 E HN 0.358 nan 8.360 nan 0.000 0.502 138 Y N 0.589 120.936 120.300 0.079 0.000 2.493 138 Y HA 0.183 4.734 4.550 0.003 0.000 0.275 138 Y C 0.069 175.989 175.900 0.034 0.000 1.183 138 Y CA -0.178 57.948 58.100 0.044 0.000 1.258 138 Y CB -0.330 38.154 38.460 0.040 0.000 1.108 138 Y HN -0.012 nan 8.280 nan 0.000 0.521 139 N N 0.494 119.282 118.700 0.146 0.000 2.725 139 N HA -0.215 4.527 4.740 0.003 0.000 0.249 139 N C -0.898 174.685 175.510 0.122 0.000 1.103 139 N CA 0.179 53.297 53.050 0.113 0.000 0.707 139 N CB -1.310 37.222 38.487 0.074 0.000 1.043 139 N HN 0.297 nan 8.380 nan 0.000 0.553 140 I N 0.750 121.414 120.570 0.156 0.000 2.331 140 I HA 0.328 4.500 4.170 0.003 0.000 0.292 140 I C 1.339 177.604 176.117 0.246 0.000 0.998 140 I CA -0.601 60.770 61.300 0.118 0.000 1.267 140 I CB 1.283 39.218 38.000 -0.108 0.000 1.386 140 I HN 0.045 nan 8.210 nan 0.000 0.476 141 G N 4.987 113.915 108.800 0.213 0.000 2.476 141 G HA2 0.360 4.322 3.960 0.003 0.000 0.269 141 G HA3 0.360 4.322 3.960 0.003 0.000 0.269 141 G C -1.527 173.582 174.900 0.349 0.000 1.195 141 G CA -0.098 45.147 45.100 0.241 0.000 0.843 141 G HN 0.575 nan 8.290 nan 0.000 0.545 142 Y N 1.436 121.830 120.300 0.157 0.000 2.457 142 Y HA 0.625 5.177 4.550 0.003 0.000 0.343 142 Y C -0.986 174.954 175.900 0.067 0.000 0.994 142 Y CA -1.358 56.804 58.100 0.105 0.000 1.031 142 Y CB 1.939 40.385 38.460 -0.025 0.000 1.246 142 Y HN 0.496 nan 8.280 nan 0.000 0.449 143 N N 2.827 121.068 118.700 -0.765 0.000 2.329 143 N HA 0.754 5.496 4.740 0.003 0.000 0.282 143 N C -1.967 173.161 175.510 -0.637 0.000 1.198 143 N CA -0.520 52.118 53.050 -0.687 0.000 0.790 143 N CB 2.361 40.723 38.487 -0.208 0.000 1.579 143 N HN 0.828 nan 8.380 nan 0.000 0.475 144 A N 1.421 124.000 122.820 -0.401 0.000 2.375 144 A HA 0.407 4.729 4.320 0.003 0.000 0.291 144 A C -0.442 177.121 177.584 -0.035 0.000 1.160 144 A CA -0.545 51.425 52.037 -0.112 0.000 0.747 144 A CB 0.560 19.535 19.000 -0.041 0.000 1.170 144 A HN 0.342 nan 8.150 nan 0.000 0.458 145 V N 5.272 125.193 119.914 0.012 0.000 2.416 145 V HA 0.103 4.225 4.120 0.003 0.000 0.267 145 V C -1.962 174.144 176.094 0.020 0.000 1.007 145 V CA -0.476 61.834 62.300 0.016 0.000 1.102 145 V CB -0.071 31.769 31.823 0.027 0.000 1.035 145 V HN 0.729 nan 8.190 nan 0.000 0.473 146 P HA 0.146 nan 4.420 nan 0.000 0.268 146 P C 0.075 177.381 177.300 0.011 0.000 1.204 146 P CA -0.187 62.925 63.100 0.021 0.000 0.768 146 P CB 0.546 32.255 31.700 0.015 0.000 0.842 147 L N 1.379 122.616 121.223 0.024 0.000 2.473 147 L HA 0.105 4.447 4.340 0.003 0.000 0.265 147 L C 1.247 178.114 176.870 -0.006 0.000 1.243 147 L CA 0.136 54.981 54.840 0.008 0.000 0.822 147 L CB -0.485 41.611 42.059 0.062 0.000 1.101 147 L HN 0.342 nan 8.230 nan 0.000 0.507 148 T N 0.037 114.575 114.554 -0.026 0.000 2.900 148 T HA -0.005 4.346 4.350 0.003 0.000 0.307 148 T C 1.033 175.732 174.700 -0.003 0.000 1.065 148 T CA -0.379 61.710 62.100 -0.019 0.000 1.105 148 T CB 0.650 69.498 68.868 -0.033 0.000 0.979 148 T HN 0.545 nan 8.240 nan 0.000 0.544 149 E N 1.043 121.241 120.200 -0.003 0.000 2.331 149 E HA -0.030 4.322 4.350 0.003 0.000 0.199 149 E C 2.072 178.670 176.600 -0.004 0.000 1.008 149 E CA 0.890 57.289 56.400 -0.001 0.000 0.843 149 E CB -0.259 29.439 29.700 -0.003 0.000 0.761 149 E HN 0.770 nan 8.360 nan 0.000 0.507 150 G N -0.875 107.922 108.800 -0.004 0.000 2.985 150 G HA2 0.239 4.201 3.960 0.003 0.000 0.209 150 G HA3 0.239 4.201 3.960 0.003 0.000 0.209 150 G C 1.148 176.050 174.900 0.003 0.000 1.165 150 G CA 0.141 45.238 45.100 -0.005 0.000 0.776 150 G HN 0.420 nan 8.290 nan 0.000 0.541 151 G N -0.750 108.059 108.800 0.015 0.000 2.225 151 G HA2 -0.244 3.718 3.960 0.003 0.000 0.254 151 G HA3 -0.244 3.718 3.960 0.003 0.000 0.254 151 G C 0.421 175.399 174.900 0.130 0.000 0.988 151 G CA 0.286 45.410 45.100 0.039 0.000 0.625 151 G HN 0.281 nan 8.290 nan 0.000 0.527 152 L N 0.646 121.916 121.223 0.078 0.000 2.468 152 L HA 0.685 5.027 4.340 0.003 0.000 0.254 152 L C 1.444 178.250 176.870 -0.106 0.000 1.171 152 L CA -0.798 54.071 54.840 0.047 0.000 0.809 152 L CB 0.642 42.677 42.059 -0.041 0.000 1.155 152 L HN 0.211 nan 8.230 nan 0.000 0.473 153 V N 1.434 121.120 119.914 -0.381 0.000 2.614 153 V HA 0.067 4.189 4.120 0.003 0.000 0.291 153 V C 0.334 176.068 176.094 -0.600 0.000 1.049 153 V CA -0.419 61.553 62.300 -0.546 0.000 1.038 153 V CB 0.892 32.212 31.823 -0.838 0.000 0.980 153 V HN 0.766 nan 8.190 nan 0.000 0.481 154 D N 5.989 126.196 120.400 -0.321 0.000 2.498 154 D HA 0.058 4.700 4.640 0.003 0.000 0.229 154 D C 0.738 176.972 176.300 -0.110 0.000 1.188 154 D CA 0.043 53.935 54.000 -0.180 0.000 1.028 154 D CB 0.156 40.916 40.800 -0.066 0.000 1.087 154 D HN 0.614 nan 8.370 nan 0.000 0.510 155 F N 1.856 121.755 119.950 -0.085 0.000 2.216 155 F HA -0.131 4.398 4.527 0.003 0.000 0.300 155 F C 2.070 177.913 175.800 0.071 0.000 1.085 155 F CA 0.858 58.784 58.000 -0.123 0.000 1.326 155 F CB -0.206 38.509 39.000 -0.475 0.000 1.027 155 F HN 0.336 nan 8.300 nan 0.000 0.497 156 E N 0.196 120.528 120.200 0.219 0.000 2.077 156 E HA -0.175 4.177 4.350 0.003 0.000 0.193 156 E C 2.360 179.054 176.600 0.157 0.000 0.989 156 E CA 1.369 57.877 56.400 0.180 0.000 0.800 156 E CB -0.705 29.059 29.700 0.107 0.000 0.746 156 E HN 0.311 nan 8.360 nan 0.000 0.452 157 A N 0.682 123.572 122.820 0.116 0.000 1.898 157 A HA -0.108 4.214 4.320 0.003 0.000 0.216 157 A C 2.495 180.153 177.584 0.123 0.000 1.181 157 A CA 1.121 53.212 52.037 0.090 0.000 0.620 157 A CB -0.730 18.299 19.000 0.048 0.000 0.819 157 A HN 0.146 nan 8.150 nan 0.000 0.442 158 V N -0.069 119.951 119.914 0.177 0.000 2.282 158 V HA -0.302 3.819 4.120 0.003 0.000 0.249 158 V C 3.021 179.242 176.094 0.212 0.000 1.057 158 V CA 2.186 64.619 62.300 0.222 0.000 1.032 158 V CB -1.073 30.971 31.823 0.368 0.000 0.645 158 V HN 0.613 nan 8.190 nan 0.000 0.447 159 A N -0.773 122.209 122.820 0.270 0.000 2.014 159 A HA 0.105 4.426 4.320 0.003 0.000 0.218 159 A C 2.290 179.919 177.584 0.075 0.000 1.163 159 A CA 1.612 53.722 52.037 0.121 0.000 0.652 159 A CB -0.459 18.634 19.000 0.155 0.000 0.808 159 A HN 0.564 nan 8.150 nan 0.000 0.449 160 A N -0.416 122.463 122.820 0.099 0.000 1.975 160 A HA 0.392 4.713 4.320 0.003 0.000 0.215 160 A C 2.252 179.891 177.584 0.092 0.000 1.170 160 A CA 1.325 53.405 52.037 0.072 0.000 0.656 160 A CB -0.602 18.433 19.000 0.057 0.000 0.821 160 A HN 0.925 nan 8.150 nan 0.000 0.449 161 A N -0.551 122.338 122.820 0.114 0.000 2.206 161 A HA 0.329 4.651 4.320 0.003 0.000 0.211 161 A C 0.757 178.494 177.584 0.256 0.000 1.158 161 A CA 0.055 52.189 52.037 0.162 0.000 0.761 161 A CB -0.410 18.656 19.000 0.109 0.000 0.801 161 A HN 0.422 nan 8.150 nan 0.000 0.473 162 I N 3.144 123.811 120.570 0.163 0.000 2.308 162 I HA 0.218 4.389 4.170 0.003 0.000 0.293 162 I C 0.195 176.398 176.117 0.144 0.000 1.078 162 I CA -0.526 60.818 61.300 0.073 0.000 1.292 162 I CB 0.197 38.193 38.000 -0.006 0.000 1.423 162 I HN 0.405 nan 8.210 nan 0.000 0.493 163 H N 3.242 122.309 119.070 -0.005 0.000 2.771 163 H HA 0.315 4.873 4.556 0.003 0.000 0.344 163 H C 1.112 176.437 175.328 -0.004 0.000 1.260 163 H CA -0.973 55.071 56.048 -0.006 0.000 1.276 163 H CB 0.438 30.200 29.762 0.000 0.000 1.881 163 H HN 0.460 nan 8.280 nan 0.000 0.615 164 S N -0.268 115.488 115.700 0.093 0.000 2.440 164 S HA -0.211 4.261 4.470 0.003 0.000 0.240 164 S C 0.943 175.529 174.600 -0.023 0.000 1.014 164 S CA 1.401 59.615 58.200 0.023 0.000 0.980 164 S CB -0.424 62.800 63.200 0.041 0.000 0.775 164 S HN 0.596 nan 8.310 nan 0.000 0.499 165 N N 1.079 119.743 118.700 -0.061 0.000 2.424 165 N HA 0.033 4.774 4.740 0.003 0.000 0.178 165 N C -0.254 175.173 175.510 -0.138 0.000 1.060 165 N CA 0.571 53.575 53.050 -0.076 0.000 0.901 165 N CB -0.190 38.284 38.487 -0.022 0.000 0.979 165 N HN 0.389 nan 8.380 nan 0.000 0.451 166 T N 2.386 116.803 114.554 -0.228 0.000 2.825 166 T HA 0.021 4.373 4.350 0.003 0.000 0.270 166 T C 0.675 175.319 174.700 -0.093 0.000 0.919 166 T CA 0.293 62.277 62.100 -0.192 0.000 1.159 166 T CB 0.329 69.065 68.868 -0.221 0.000 0.889 166 T HN 0.160 nan 8.240 nan 0.000 0.565 170 G N 6.408 115.075 108.800 -0.222 0.000 2.335 170 G HA2 0.777 4.739 3.960 0.003 0.000 0.316 170 G HA3 0.777 4.739 3.960 0.003 0.000 0.316 170 G C -0.857 173.551 174.900 -0.819 0.000 1.129 170 G CA -0.312 44.395 45.100 -0.656 0.000 0.899 170 G HN 0.408 nan 8.290 nan 0.000 0.448 171 I N 1.088 121.295 120.570 -0.606 0.000 2.466 171 I HA 0.288 4.460 4.170 0.003 0.000 0.289 171 I C -0.256 175.722 176.117 -0.231 0.000 1.026 171 I CA -0.621 60.465 61.300 -0.357 0.000 1.078 171 I CB 2.547 40.408 38.000 -0.231 0.000 1.249 171 I HN 0.425 nan 8.210 nan 0.000 0.429 172 Q N 6.117 125.941 119.800 0.040 0.000 2.368 172 Q HA 0.365 4.707 4.340 0.003 0.000 0.263 172 Q C 0.641 176.748 176.000 0.179 0.000 1.009 172 Q CA -0.479 55.431 55.803 0.179 0.000 0.818 172 Q CB 1.499 30.481 28.738 0.407 0.000 1.239 172 Q HN 0.609 nan 8.270 nan 0.000 0.464 173 R N 2.047 122.604 120.500 0.095 0.000 2.064 173 R HA -0.000 4.342 4.340 0.003 0.000 0.228 173 R C 0.653 177.005 176.300 0.087 0.000 1.144 173 R CA 1.143 57.309 56.100 0.111 0.000 0.932 173 R CB -0.087 30.239 30.300 0.043 0.000 0.833 173 R HN 0.597 nan 8.270 nan 0.000 0.429 174 S N -0.434 115.296 115.700 0.050 0.000 2.600 174 S HA 0.016 4.488 4.470 0.003 0.000 0.265 174 S C 0.938 175.502 174.600 -0.060 0.000 1.325 174 S CA -0.264 57.919 58.200 -0.029 0.000 1.002 174 S CB 0.973 64.155 63.200 -0.030 0.000 0.921 174 S HN 0.426 nan 8.310 nan 0.000 0.554 175 K N 1.969 122.280 120.400 -0.148 0.000 2.284 175 K HA 0.303 4.625 4.320 0.003 0.000 0.198 175 K C 1.468 177.990 176.600 -0.131 0.000 1.048 175 K CA 0.550 56.759 56.287 -0.130 0.000 0.987 175 K CB -0.877 31.531 32.500 -0.154 0.000 0.800 175 K HN 0.829 nan 8.250 nan 0.000 0.486 176 G N 1.777 110.410 108.800 -0.278 0.000 2.596 176 G HA2 -0.364 3.598 3.960 0.003 0.000 0.304 176 G HA3 -0.364 3.598 3.960 0.003 0.000 0.304 176 G C 0.375 174.942 174.900 -0.555 0.000 1.189 176 G CA 0.744 45.582 45.100 -0.436 0.000 0.986 176 G HN 0.375 nan 8.290 nan 0.000 0.548 177 Y N 2.132 122.380 120.300 -0.087 0.000 2.457 177 Y HA 0.616 5.168 4.550 0.003 0.000 0.263 177 Y C 2.096 178.024 175.900 0.048 0.000 1.164 177 Y CA 0.337 58.434 58.100 -0.006 0.000 1.274 177 Y CB -0.140 38.312 38.460 -0.013 0.000 1.097 177 Y HN 0.789 nan 8.280 nan 0.000 0.523 178 A N 0.612 123.508 122.820 0.128 0.000 2.545 178 A HA 0.037 4.359 4.320 0.003 0.000 0.253 178 A C 1.022 178.639 177.584 0.056 0.000 1.074 178 A CA 0.546 52.637 52.037 0.091 0.000 0.760 178 A CB -0.219 18.822 19.000 0.068 0.000 1.005 178 A HN 0.261 nan 8.150 nan 0.000 0.506 179 T N 3.073 117.659 114.554 0.054 0.000 4.578 179 T HA 0.398 4.749 4.350 0.003 0.000 0.236 179 T C 0.078 174.768 174.700 -0.016 0.000 1.038 179 T CA -0.112 62.001 62.100 0.021 0.000 1.067 179 T CB -1.354 67.525 68.868 0.019 0.000 1.390 179 T HN 0.936 nan 8.240 nan 0.000 1.076 180 R N 1.414 121.883 120.500 -0.052 0.000 2.604 180 R HA 0.576 4.918 4.340 0.003 0.000 0.261 180 R C -3.561 172.605 176.300 -0.223 0.000 1.080 180 R CA -1.737 54.293 56.100 -0.117 0.000 0.917 180 R CB -0.432 29.814 30.300 -0.090 0.000 1.252 180 R HN 0.013 nan 8.270 nan 0.000 0.456 181 P HA 0.115 nan 4.420 nan 0.000 0.268 181 P C -0.635 176.333 177.300 -0.554 0.000 1.204 181 P CA -0.083 62.822 63.100 -0.324 0.000 0.768 181 P CB 0.744 32.284 31.700 -0.266 0.000 0.842 182 S N 2.653 118.132 115.700 -0.370 0.000 2.546 182 S HA 0.109 4.581 4.470 0.003 0.000 0.290 182 S C 0.212 174.604 174.600 -0.347 0.000 1.290 182 S CA 0.024 58.021 58.200 -0.339 0.000 1.069 182 S CB -0.486 62.620 63.200 -0.157 0.000 0.846 182 S HN 0.189 nan 8.310 nan 0.000 0.495 183 F N 1.633 121.574 119.950 -0.015 0.000 2.380 183 F HA 0.366 4.895 4.527 0.003 0.000 0.325 183 F C 1.575 177.370 175.800 -0.007 0.000 1.136 183 F CA -0.724 57.267 58.000 -0.014 0.000 1.171 183 F CB 0.446 39.436 39.000 -0.016 0.000 1.230 183 F HN 0.534 nan 8.300 nan 0.000 0.554 184 T N -0.858 113.819 114.554 0.206 0.000 2.912 184 T HA 0.345 4.696 4.350 0.003 0.000 0.280 184 T C 1.211 175.971 174.700 0.101 0.000 0.989 184 T CA -0.773 61.395 62.100 0.113 0.000 0.995 184 T CB 0.909 69.826 68.868 0.081 0.000 1.077 184 T HN 0.350 nan 8.240 nan 0.000 0.531 185 I N 0.847 121.461 120.570 0.073 0.000 2.315 185 I HA -0.146 4.025 4.170 0.003 0.000 0.251 185 I C 2.623 178.776 176.117 0.059 0.000 1.125 185 I CA 1.259 62.597 61.300 0.063 0.000 1.392 185 I CB -1.676 36.364 38.000 0.066 0.000 1.065 185 I HN 0.814 nan 8.210 nan 0.000 0.424 186 S N 0.031 115.767 115.700 0.060 0.000 2.345 186 S HA -0.155 4.317 4.470 0.003 0.000 0.219 186 S C 1.894 176.527 174.600 0.055 0.000 1.031 186 S CA 0.930 59.161 58.200 0.052 0.000 0.984 186 S CB -0.024 63.204 63.200 0.046 0.000 0.874 186 S HN 0.468 nan 8.310 nan 0.000 0.451 187 Q N 0.203 120.048 119.800 0.075 0.000 2.217 187 Q HA -0.142 4.200 4.340 0.003 0.000 0.209 187 Q C 2.039 178.049 176.000 0.017 0.000 0.988 187 Q CA 1.505 57.350 55.803 0.071 0.000 0.878 187 Q CB -0.322 28.513 28.738 0.163 0.000 0.909 187 Q HN 0.585 nan 8.270 nan 0.000 0.424 188 I N 0.181 120.768 120.570 0.029 0.000 2.480 188 I HA -0.185 3.986 4.170 0.003 0.000 0.251 188 I C 2.468 178.595 176.117 0.016 0.000 1.124 188 I CA 0.621 61.920 61.300 -0.001 0.000 1.444 188 I CB -0.234 37.770 38.000 0.008 0.000 1.098 188 I HN 0.170 nan 8.210 nan 0.000 0.428 189 K N 1.539 121.958 120.400 0.032 0.000 1.991 189 K HA -0.206 4.116 4.320 0.003 0.000 0.212 189 K C 1.162 177.782 176.600 0.033 0.000 1.049 189 K CA 1.263 57.571 56.287 0.035 0.000 0.932 189 K CB -0.149 32.374 32.500 0.038 0.000 0.717 189 K HN 0.218 nan 8.250 nan 0.000 0.441 193 A N 1.854 124.708 122.820 0.055 0.000 1.858 193 A HA -0.128 4.194 4.320 0.003 0.000 0.216 193 A C 2.026 179.652 177.584 0.069 0.000 1.190 193 A CA 2.164 54.228 52.037 0.045 0.000 0.617 193 A CB -1.203 17.815 19.000 0.030 0.000 0.827 193 A HN 0.532 nan 8.150 nan 0.000 0.443 194 F N 1.297 121.175 119.950 -0.120 0.000 2.027 194 F HA -0.290 4.239 4.527 0.003 0.000 0.297 194 F C 2.517 178.270 175.800 -0.079 0.000 1.129 194 F CA 2.605 60.508 58.000 -0.161 0.000 1.195 194 F CB -0.758 38.073 39.000 -0.282 0.000 0.960 194 F HN 0.143 nan 8.300 nan 0.000 0.485 195 V N -1.543 118.374 119.914 0.005 0.000 2.427 195 V HA -0.210 3.912 4.120 0.003 0.000 0.248 195 V C 2.266 178.297 176.094 -0.105 0.000 1.051 195 V CA 1.863 64.103 62.300 -0.101 0.000 1.048 195 V CB -1.008 30.819 31.823 0.006 0.000 0.666 195 V HN 0.250 nan 8.190 nan 0.000 0.456 196 K N 0.062 120.431 120.400 -0.051 0.000 2.147 196 K HA -0.126 4.196 4.320 0.003 0.000 0.205 196 K C 2.215 178.776 176.600 -0.064 0.000 1.049 196 K CA 1.472 57.735 56.287 -0.040 0.000 0.936 196 K CB -0.252 32.243 32.500 -0.008 0.000 0.722 196 K HN 0.521 nan 8.250 nan 0.000 0.446 197 E N 1.078 121.221 120.200 -0.094 0.000 2.031 197 E HA -0.117 4.234 4.350 0.003 0.000 0.193 197 E C 2.161 178.670 176.600 -0.152 0.000 0.994 197 E CA 0.950 57.283 56.400 -0.112 0.000 0.800 197 E CB -0.474 29.152 29.700 -0.122 0.000 0.752 197 E HN 0.305 nan 8.360 nan 0.000 0.447 198 I N 0.062 120.482 120.570 -0.250 0.000 2.286 198 I HA -0.175 3.997 4.170 0.003 0.000 0.248 198 I C 1.323 177.358 176.117 -0.137 0.000 1.115 198 I CA 1.018 62.172 61.300 -0.242 0.000 1.392 198 I CB 0.066 37.849 38.000 -0.362 0.000 1.065 198 I HN -0.078 nan 8.210 nan 0.000 0.418 199 K N 0.606 120.940 120.400 -0.111 0.000 2.834 199 K HA 0.182 4.504 4.320 0.003 0.000 0.259 199 K C -2.248 174.324 176.600 -0.046 0.000 1.158 199 K CA -1.076 55.171 56.287 -0.067 0.000 1.068 199 K CB 1.281 33.743 32.500 -0.062 0.000 1.324 199 K HN -0.245 nan 8.250 nan 0.000 0.552 200 P HA -0.142 nan 4.420 nan 0.000 0.229 200 P C 0.373 177.676 177.300 0.005 0.000 1.150 200 P CA 0.950 64.043 63.100 -0.012 0.000 0.765 200 P CB 0.391 32.086 31.700 -0.008 0.000 0.783 201 D N -0.047 120.352 120.400 -0.002 0.000 2.277 201 D HA -0.038 4.604 4.640 0.003 0.000 0.208 201 D C 0.589 176.899 176.300 0.016 0.000 0.962 201 D CA 0.160 54.167 54.000 0.012 0.000 0.865 201 D CB -0.241 40.560 40.800 0.002 0.000 0.939 201 D HN 0.009 nan 8.370 nan 0.000 0.510 202 V N -0.226 119.685 119.914 -0.005 0.000 2.740 202 V HA 0.145 4.267 4.120 0.003 0.000 0.303 202 V C 0.486 176.569 176.094 -0.017 0.000 1.054 202 V CA -0.828 61.460 62.300 -0.019 0.000 1.106 202 V CB 1.310 33.113 31.823 -0.033 0.000 0.957 202 V HN -0.131 nan 8.190 nan 0.000 0.486 203 V N 6.184 126.061 119.914 -0.062 0.000 2.333 203 V HA 0.457 4.579 4.120 0.003 0.000 0.274 203 V C 0.066 176.084 176.094 -0.125 0.000 1.028 203 V CA -0.185 62.017 62.300 -0.164 0.000 0.851 203 V CB 1.353 32.938 31.823 -0.398 0.000 1.000 203 V HN 0.856 nan 8.190 nan 0.000 0.456 204 V N 8.551 128.414 119.914 -0.085 0.000 2.406 204 V HA 0.410 4.532 4.120 0.003 0.000 0.272 204 V C -0.167 175.922 176.094 -0.009 0.000 1.043 204 V CA -0.397 61.877 62.300 -0.043 0.000 0.915 204 V CB 0.964 32.767 31.823 -0.033 0.000 0.988 204 V HN 0.781 nan 8.190 nan 0.000 0.466 205 F N 5.787 125.642 119.950 -0.158 0.000 2.508 205 F HA 0.796 5.325 4.527 0.003 0.000 0.325 205 F C -0.625 175.095 175.800 -0.132 0.000 1.090 205 F CA -0.900 57.014 58.000 -0.145 0.000 0.945 205 F CB 1.909 40.824 39.000 -0.142 0.000 1.156 205 F HN 0.231 nan 8.300 nan 0.000 0.463 206 V N 4.912 124.189 119.914 -1.061 0.000 2.409 206 V HA 0.176 4.298 4.120 0.003 0.000 0.290 206 V C -0.931 174.511 176.094 -1.087 0.000 1.017 206 V CA -0.829 60.934 62.300 -0.895 0.000 0.841 206 V CB 1.213 32.804 31.823 -0.387 0.000 1.003 206 V HN 0.732 nan 8.190 nan 0.000 0.426 207 D N 4.179 124.023 120.400 -0.927 0.000 2.357 207 D HA -0.032 4.610 4.640 0.003 0.000 0.265 207 D C 0.799 177.004 176.300 -0.159 0.000 1.334 207 D CA 0.375 54.170 54.000 -0.342 0.000 0.984 207 D CB 0.425 41.256 40.800 0.052 0.000 1.077 207 D HN 0.483 nan 8.370 nan 0.000 0.514 208 N N 2.915 121.521 118.700 -0.156 0.000 2.268 208 N HA -0.018 4.724 4.740 0.003 0.000 0.204 208 N C -0.637 174.869 175.510 -0.007 0.000 1.124 208 N CA -0.420 52.575 53.050 -0.092 0.000 0.838 208 N CB -0.311 38.104 38.487 -0.120 0.000 0.994 208 N HN 0.317 nan 8.380 nan 0.000 0.489 209 C N 1.004 120.307 119.300 0.005 0.000 2.596 209 C HA -0.003 4.459 4.460 0.003 0.000 0.414 209 C C 0.626 175.695 174.990 0.131 0.000 1.396 209 C CA 0.272 59.282 59.018 -0.013 0.000 1.698 209 C CB -2.007 25.669 27.740 -0.106 0.000 2.572 209 C HN 0.703 nan 8.230 nan 0.000 0.604 210 Y N 0.129 120.434 120.300 0.009 0.000 4.928 210 Y HA -0.229 4.322 4.550 0.003 0.000 0.272 210 Y C 1.688 177.594 175.900 0.010 0.000 0.889 210 Y CA 1.222 59.325 58.100 0.005 0.000 1.783 210 Y CB -1.757 36.684 38.460 -0.032 0.000 1.218 210 Y HN 0.826 nan 8.280 nan 0.000 0.500 211 G N -0.600 108.279 108.800 0.132 0.000 2.784 211 G HA2 0.194 4.156 3.960 0.003 0.000 0.208 211 G HA3 0.194 4.156 3.960 0.003 0.000 0.208 211 G C 0.107 175.028 174.900 0.035 0.000 1.120 211 G CA -0.052 45.093 45.100 0.076 0.000 0.774 211 G HN 0.311 nan 8.290 nan 0.000 0.528 212 E N 0.354 120.541 120.200 -0.021 0.000 2.493 212 E HA 0.300 4.652 4.350 0.003 0.000 0.255 212 E C 0.021 176.641 176.600 0.032 0.000 0.999 212 E CA -0.200 56.108 56.400 -0.154 0.000 0.934 212 E CB 0.074 29.622 29.700 -0.253 0.000 0.940 212 E HN 0.157 nan 8.360 nan 0.000 0.473 213 F N 0.380 120.384 119.950 0.091 0.000 2.699 213 F HA -0.271 4.257 4.527 0.003 0.000 0.343 213 F C 0.899 176.719 175.800 0.034 0.000 0.633 213 F CA 0.127 58.161 58.000 0.056 0.000 1.365 213 F CB -1.418 37.587 39.000 0.009 0.000 1.795 213 F HN 0.603 nan 8.300 nan 0.000 0.304 214 I N -0.277 120.415 120.570 0.204 0.000 3.035 214 I HA 0.011 4.183 4.170 0.003 0.000 0.271 214 I C 1.157 177.339 176.117 0.107 0.000 1.190 214 I CA 1.194 62.574 61.300 0.133 0.000 1.472 214 I CB 0.135 38.200 38.000 0.110 0.000 1.116 214 I HN 0.134 nan 8.210 nan 0.000 0.443 215 E N 0.305 120.574 120.200 0.115 0.000 2.259 215 E HA 0.162 4.514 4.350 0.003 0.000 0.257 215 E C 0.147 176.823 176.600 0.127 0.000 0.998 215 E CA -0.563 55.896 56.400 0.099 0.000 0.866 215 E CB 0.841 30.590 29.700 0.082 0.000 1.220 215 E HN 0.106 nan 8.360 nan 0.000 0.415 216 E N 0.198 120.453 120.200 0.093 0.000 2.511 216 E HA -0.042 4.310 4.350 0.003 0.000 0.196 216 E C 0.077 176.732 176.600 0.092 0.000 1.066 216 E CA 0.542 56.994 56.400 0.086 0.000 0.871 216 E CB 0.368 30.090 29.700 0.037 0.000 0.863 216 E HN 0.279 nan 8.360 nan 0.000 0.520 217 Q N -0.265 119.606 119.800 0.119 0.000 2.587 217 Q HA 0.312 4.653 4.340 0.003 0.000 0.293 217 Q C -0.539 175.614 176.000 0.254 0.000 1.083 217 Q CA -0.786 55.130 55.803 0.188 0.000 0.792 217 Q CB 2.148 30.943 28.738 0.095 0.000 1.484 217 Q HN -0.082 nan 8.270 nan 0.000 0.446 218 E N -0.234 120.188 120.200 0.370 0.000 2.423 218 E HA 0.273 4.625 4.350 0.003 0.000 0.269 218 E C -2.085 174.547 176.600 0.053 0.000 0.948 218 E CA -1.870 54.583 56.400 0.087 0.000 0.802 218 E CB 0.906 30.535 29.700 -0.118 0.000 1.339 218 E HN 0.225 nan 8.360 nan 0.000 0.445 219 P HA -0.084 nan 4.420 nan 0.000 0.216 219 P C 0.723 178.020 177.300 -0.005 0.000 1.150 219 P CA 1.334 64.416 63.100 -0.030 0.000 0.843 219 P CB 0.176 31.821 31.700 -0.092 0.000 0.787 220 C N -3.413 115.867 119.300 -0.033 0.000 2.626 220 C HA 0.097 4.559 4.460 0.003 0.000 0.266 220 C C 2.214 177.206 174.990 0.004 0.000 1.317 220 C CA -0.003 59.008 59.018 -0.011 0.000 1.716 220 C CB -2.382 25.355 27.740 -0.006 0.000 1.819 220 C HN 0.362 nan 8.230 nan 0.000 0.578 221 H N 0.711 119.825 119.070 0.073 0.000 2.502 221 H HA -0.010 4.548 4.556 0.003 0.000 0.283 221 H C 1.841 177.202 175.328 0.055 0.000 1.015 221 H CA 1.413 57.505 56.048 0.074 0.000 1.298 221 H CB 0.364 30.173 29.762 0.079 0.000 1.411 221 H HN 0.466 nan 8.280 nan 0.000 0.556 222 V N -3.438 116.570 119.914 0.156 0.000 3.214 222 V HA 0.538 4.660 4.120 0.003 0.000 0.330 222 V C 1.223 177.358 176.094 0.069 0.000 1.403 222 V CA 0.365 62.724 62.300 0.099 0.000 1.143 222 V CB 0.307 32.178 31.823 0.078 0.000 1.098 222 V HN 0.443 nan 8.190 nan 0.000 0.463 223 G N -0.265 108.576 108.800 0.069 0.000 2.159 223 G HA2 0.083 4.045 3.960 0.003 0.000 0.170 223 G HA3 0.083 4.045 3.960 0.003 0.000 0.170 223 G C 0.280 175.208 174.900 0.047 0.000 1.007 223 G CA -0.026 45.110 45.100 0.059 0.000 0.672 223 G HN 1.495 nan 8.290 nan 0.000 0.507 224 A N 0.103 122.943 122.820 0.034 0.000 2.425 224 A HA 0.581 4.903 4.320 0.003 0.000 0.249 224 A C 1.085 178.696 177.584 0.046 0.000 1.084 224 A CA 0.600 52.646 52.037 0.014 0.000 0.781 224 A CB 0.396 19.382 19.000 -0.023 0.000 1.019 224 A HN 0.137 nan 8.150 nan 0.000 0.490 225 D N 0.260 120.680 120.400 0.033 0.000 2.289 225 D HA 0.213 4.855 4.640 0.003 0.000 0.207 225 D C 0.370 176.718 176.300 0.081 0.000 0.966 225 D CA 0.984 55.021 54.000 0.062 0.000 0.868 225 D CB 0.202 40.935 40.800 -0.111 0.000 0.943 225 D HN 0.467 nan 8.370 nan 0.000 0.514 229 G N -0.725 107.592 108.800 -0.805 0.000 2.619 229 G HA2 0.780 4.742 3.960 0.003 0.000 0.305 229 G HA3 0.780 4.742 3.960 0.003 0.000 0.305 229 G C -0.476 174.432 174.900 0.013 0.000 1.330 229 G CA 0.484 45.452 45.100 -0.219 0.000 0.789 229 G HN 2.100 nan 8.290 nan 0.000 0.487 230 S N -1.151 114.627 115.700 0.130 0.000 2.578 230 S HA 0.588 5.060 4.470 0.003 0.000 0.301 230 S C 0.781 175.508 174.600 0.211 0.000 1.091 230 S CA -0.752 57.528 58.200 0.133 0.000 1.032 230 S CB 1.729 64.950 63.200 0.034 0.000 1.064 230 S HN 0.509 nan 8.310 nan 0.000 0.508 231 L N 2.354 123.685 121.223 0.180 0.000 2.307 231 L HA 0.219 4.561 4.340 0.003 0.000 0.211 231 L C 2.083 179.032 176.870 0.132 0.000 1.099 231 L CA 0.521 55.467 54.840 0.177 0.000 0.816 231 L CB -0.278 41.856 42.059 0.124 0.000 0.952 231 L HN 0.853 nan 8.230 nan 0.000 0.455 232 I N -2.679 117.947 120.570 0.094 0.000 3.334 232 I HA -0.078 4.094 4.170 0.003 0.000 0.282 232 I C 1.028 177.180 176.117 0.059 0.000 1.313 232 I CA 0.589 61.935 61.300 0.076 0.000 1.396 232 I CB -0.151 37.886 38.000 0.062 0.000 1.054 232 I HN 0.153 nan 8.210 nan 0.000 0.495 233 K N 0.713 121.141 120.400 0.046 0.000 2.096 233 K HA 0.344 4.666 4.320 0.003 0.000 0.263 233 K C 0.832 177.475 176.600 0.072 0.000 1.013 233 K CA -0.594 55.694 56.287 0.002 0.000 1.218 233 K CB 0.095 32.504 32.500 -0.152 0.000 1.961 233 K HN -0.137 nan 8.250 nan 0.000 0.851 234 N N 1.720 120.454 118.700 0.056 0.000 2.058 234 N HA -0.197 4.545 4.740 0.003 0.000 0.200 234 N C -1.387 174.238 175.510 0.192 0.000 1.033 234 N CA 2.219 55.343 53.050 0.123 0.000 0.880 234 N CB -1.364 37.190 38.487 0.111 0.000 1.069 234 N HN 0.382 nan 8.380 nan 0.000 0.461 235 P HA -0.013 nan 4.420 nan 0.000 0.222 235 P C 1.053 178.584 177.300 0.385 0.000 1.147 235 P CA 1.365 64.655 63.100 0.318 0.000 0.790 235 P CB -0.267 31.613 31.700 0.299 0.000 0.780 236 G N -0.615 108.350 108.800 0.275 0.000 2.744 236 G HA2 0.161 4.123 3.960 0.003 0.000 0.211 236 G HA3 0.161 4.123 3.960 0.003 0.000 0.211 236 G C 1.298 176.316 174.900 0.197 0.000 1.143 236 G CA 0.503 45.746 45.100 0.237 0.000 0.788 236 G HN 0.408 nan 8.290 nan 0.000 0.534 237 G N -0.900 108.012 108.800 0.187 0.000 2.184 237 G HA2 0.112 4.074 3.960 0.003 0.000 0.264 237 G HA3 0.112 4.074 3.960 0.003 0.000 0.264 237 G C 1.333 176.296 174.900 0.105 0.000 0.975 237 G CA 1.027 46.210 45.100 0.138 0.000 0.642 237 G HN 1.892 nan 8.290 nan 0.000 0.536 238 G N -0.931 107.934 108.800 0.108 0.000 2.159 238 G HA2 -0.267 3.695 3.960 0.003 0.000 0.256 238 G HA3 -0.267 3.695 3.960 0.003 0.000 0.256 238 G C 0.955 175.893 174.900 0.064 0.000 0.977 238 G CA 0.942 46.097 45.100 0.093 0.000 0.652 238 G HN 1.466 nan 8.290 nan 0.000 0.531 239 I N 0.251 120.860 120.570 0.066 0.000 4.244 239 I HA 0.244 4.416 4.170 0.003 0.000 0.318 239 I C 1.347 177.492 176.117 0.047 0.000 1.282 239 I CA 0.661 61.982 61.300 0.035 0.000 1.276 239 I CB 0.712 38.734 38.000 0.037 0.000 1.183 239 I HN 0.224 nan 8.210 nan 0.000 0.431 240 V N -0.217 119.742 119.914 0.075 0.000 2.583 240 V HA 0.292 4.414 4.120 0.003 0.000 0.287 240 V C 0.734 176.868 176.094 0.066 0.000 1.051 240 V CA -0.273 62.069 62.300 0.071 0.000 1.010 240 V CB 1.291 33.167 31.823 0.087 0.000 0.988 240 V HN 0.185 nan 8.190 nan 0.000 0.478 241 K N 2.317 122.750 120.400 0.056 0.000 2.334 241 K HA 0.234 4.556 4.320 0.003 0.000 0.195 241 K C 0.536 177.169 176.600 0.055 0.000 1.045 241 K CA 0.647 56.968 56.287 0.057 0.000 1.004 241 K CB 0.665 33.196 32.500 0.052 0.000 0.837 241 K HN 0.785 nan 8.250 nan 0.000 0.510 242 T N -0.384 114.200 114.554 0.050 0.000 3.012 242 T HA 0.544 4.896 4.350 0.003 0.000 0.330 242 T C -1.028 173.699 174.700 0.045 0.000 1.321 242 T CA -0.141 61.988 62.100 0.049 0.000 1.067 242 T CB 1.846 70.739 68.868 0.042 0.000 1.235 242 T HN 0.408 nan 8.240 nan 0.000 0.479 243 G N 1.235 110.068 108.800 0.055 0.000 2.367 243 G HA2 0.608 4.570 3.960 0.003 0.000 0.272 243 G HA3 0.608 4.570 3.960 0.003 0.000 0.272 243 G C -0.402 174.540 174.900 0.070 0.000 1.271 243 G CA 0.114 45.241 45.100 0.046 0.000 0.893 243 G HN 1.526 nan 8.290 nan 0.000 0.485 244 G N -1.685 107.156 108.800 0.068 0.000 2.377 244 G HA2 0.730 4.692 3.960 0.003 0.000 0.297 244 G HA3 0.730 4.692 3.960 0.003 0.000 0.297 244 G C -1.570 173.401 174.900 0.118 0.000 1.547 244 G CA 0.347 45.513 45.100 0.110 0.000 0.833 244 G HN 2.084 nan 8.290 nan 0.000 0.583 245 Y N -0.470 119.831 120.300 0.002 0.000 2.477 245 Y HA 0.861 5.412 4.550 0.003 0.000 0.347 245 Y C -0.866 175.065 175.900 0.053 0.000 0.981 245 Y CA -2.021 56.078 58.100 -0.003 0.000 1.033 245 Y CB 1.571 40.068 38.460 0.061 0.000 1.245 245 Y HN 0.518 nan 8.280 nan 0.000 0.455 246 I N 4.731 125.312 120.570 0.020 0.000 2.378 246 I HA 0.594 4.766 4.170 0.003 0.000 0.291 246 I C -0.989 175.233 176.117 0.176 0.000 0.992 246 I CA -1.119 60.190 61.300 0.014 0.000 1.154 246 I CB 1.831 39.827 38.000 -0.007 0.000 1.315 246 I HN 0.579 nan 8.210 nan 0.000 0.448 247 V N 4.911 124.965 119.914 0.234 0.000 2.876 247 V HA 0.981 5.102 4.120 0.003 0.000 0.312 247 V C 0.192 176.413 176.094 0.211 0.000 1.085 247 V CA 0.061 62.533 62.300 0.286 0.000 0.945 247 V CB 1.958 34.073 31.823 0.487 0.000 1.017 247 V HN 1.028 nan 8.190 nan 0.000 0.428 248 G N 3.827 112.741 108.800 0.191 0.000 2.403 248 G HA2 0.126 4.088 3.960 0.003 0.000 0.223 248 G HA3 0.126 4.088 3.960 0.003 0.000 0.223 248 G C -1.288 173.721 174.900 0.182 0.000 1.287 248 G CA -0.858 44.352 45.100 0.184 0.000 0.982 248 G HN 0.550 nan 8.290 nan 0.000 0.471 249 K N 0.535 121.084 120.400 0.248 0.000 2.326 249 K HA 0.245 4.567 4.320 0.003 0.000 0.275 249 K C 1.182 177.811 176.600 0.049 0.000 1.018 249 K CA 0.049 56.427 56.287 0.151 0.000 0.962 249 K CB 1.840 34.437 32.500 0.163 0.000 0.953 249 K HN 0.623 nan 8.250 nan 0.000 0.475 250 E N 2.517 122.713 120.200 -0.006 0.000 2.164 250 E HA -0.320 4.032 4.350 0.003 0.000 0.233 250 E C 1.485 178.043 176.600 -0.070 0.000 1.073 250 E CA 2.377 58.758 56.400 -0.031 0.000 0.941 250 E CB -0.004 29.671 29.700 -0.042 0.000 0.820 250 E HN 0.635 nan 8.360 nan 0.000 0.486 251 Q N -0.875 118.805 119.800 -0.201 0.000 2.415 251 Q HA -0.075 4.267 4.340 0.003 0.000 0.206 251 Q C 1.058 176.931 176.000 -0.212 0.000 0.946 251 Q CA 0.614 56.294 55.803 -0.205 0.000 0.951 251 Q CB -0.047 28.541 28.738 -0.249 0.000 1.026 251 Q HN 0.445 nan 8.270 nan 0.000 0.510 252 Y N 0.387 120.709 120.300 0.036 0.000 2.353 252 Y HA 0.024 4.575 4.550 0.003 0.000 0.294 252 Y C 2.590 178.503 175.900 0.022 0.000 1.135 252 Y CA 0.244 58.361 58.100 0.029 0.000 1.176 252 Y CB -0.509 37.969 38.460 0.031 0.000 1.124 252 Y HN -0.070 nan 8.280 nan 0.000 0.537 253 V N 0.306 120.321 119.914 0.169 0.000 2.255 253 V HA -0.260 3.862 4.120 0.003 0.000 0.247 253 V C 2.223 178.331 176.094 0.022 0.000 1.051 253 V CA 2.120 64.469 62.300 0.082 0.000 1.018 253 V CB -0.639 31.222 31.823 0.063 0.000 0.641 253 V HN 0.328 nan 8.190 nan 0.000 0.445 254 E N 0.536 120.742 120.200 0.011 0.000 2.058 254 E HA -0.248 4.104 4.350 0.003 0.000 0.194 254 E C 2.420 179.051 176.600 0.052 0.000 0.997 254 E CA 1.664 58.041 56.400 -0.038 0.000 0.801 254 E CB -0.487 29.224 29.700 0.019 0.000 0.746 254 E HN 0.600 nan 8.360 nan 0.000 0.450 255 A N 1.055 123.977 122.820 0.171 0.000 1.883 255 A HA -0.225 4.096 4.320 0.003 0.000 0.217 255 A C 2.658 180.341 177.584 0.166 0.000 1.186 255 A CA 1.644 53.828 52.037 0.244 0.000 0.624 255 A CB -1.064 18.046 19.000 0.183 0.000 0.822 255 A HN 0.362 nan 8.150 nan 0.000 0.444 256 C N -1.076 118.277 119.300 0.089 0.000 2.413 256 C HA -0.014 4.448 4.460 0.003 0.000 0.276 256 C C 3.320 178.302 174.990 -0.013 0.000 1.248 256 C CA 0.810 59.846 59.018 0.030 0.000 1.742 256 C CB -1.445 26.300 27.740 0.009 0.000 2.017 256 C HN 0.712 nan 8.230 nan 0.000 0.481 257 A N -0.800 121.972 122.820 -0.080 0.000 1.948 257 A HA -0.231 4.090 4.320 0.003 0.000 0.220 257 A C 1.816 179.291 177.584 -0.182 0.000 1.177 257 A CA 1.869 53.792 52.037 -0.189 0.000 0.636 257 A CB -0.823 17.974 19.000 -0.339 0.000 0.815 257 A HN 0.686 nan 8.150 nan 0.000 0.449 258 Y N -1.220 119.076 120.300 -0.006 0.000 2.395 258 Y HA 0.007 4.559 4.550 0.003 0.000 0.293 258 Y C 2.440 178.333 175.900 -0.012 0.000 1.123 258 Y CA 1.318 59.413 58.100 -0.009 0.000 1.227 258 Y CB -0.148 38.306 38.460 -0.010 0.000 1.012 258 Y HN 0.298 nan 8.280 nan 0.000 0.552 259 R N 0.363 120.937 120.500 0.122 0.000 2.119 259 R HA -0.058 4.284 4.340 0.003 0.000 0.222 259 R C 1.832 178.154 176.300 0.036 0.000 1.088 259 R CA 0.900 57.035 56.100 0.058 0.000 0.984 259 R CB -0.832 29.496 30.300 0.046 0.000 0.884 259 R HN 0.340 nan 8.270 nan 0.000 0.447 260 L N -0.138 121.095 121.223 0.016 0.000 2.022 260 L HA 0.020 4.362 4.340 0.003 0.000 0.204 260 L C 2.074 178.956 176.870 0.021 0.000 1.076 260 L CA 2.502 57.341 54.840 -0.001 0.000 0.749 260 L CB -1.110 40.916 42.059 -0.054 0.000 0.903 260 L HN 0.440 nan 8.230 nan 0.000 0.439 261 T N -3.622 110.937 114.554 0.007 0.000 2.764 261 T HA 0.198 4.550 4.350 0.003 0.000 0.243 261 T C 0.854 175.582 174.700 0.046 0.000 1.065 261 T CA 0.615 62.728 62.100 0.022 0.000 1.219 261 T CB -0.352 68.517 68.868 0.001 0.000 0.918 261 T HN 0.383 nan 8.240 nan 0.000 0.409 262 S N 0.368 116.112 115.700 0.074 0.000 2.622 262 S HA 0.484 4.956 4.470 0.003 0.000 0.275 262 S C -3.231 171.498 174.600 0.216 0.000 1.112 262 S CA -1.102 57.160 58.200 0.103 0.000 0.837 262 S CB 1.260 64.502 63.200 0.070 0.000 1.082 262 S HN 0.204 nan 8.310 nan 0.000 0.456 263 P HA 0.409 nan 4.420 nan 0.000 0.271 263 P C 0.895 178.266 177.300 0.117 0.000 1.216 263 P CA 1.431 64.608 63.100 0.129 0.000 0.771 263 P CB 0.652 32.338 31.700 -0.023 0.000 0.864 264 G N 2.564 111.457 108.800 0.155 0.000 2.420 264 G HA2 -0.311 3.651 3.960 0.003 0.000 0.221 264 G HA3 -0.311 3.651 3.960 0.003 0.000 0.221 264 G C 1.073 176.078 174.900 0.176 0.000 1.117 264 G CA 0.274 45.449 45.100 0.125 0.000 0.657 264 G HN 0.458 nan 8.290 nan 0.000 0.512 265 I N 1.560 122.228 120.570 0.163 0.000 2.141 265 I HA 0.265 4.437 4.170 0.003 0.000 0.236 265 I C 2.469 178.592 176.117 0.011 0.000 1.071 265 I CA 1.816 63.161 61.300 0.075 0.000 1.345 265 I CB -0.951 37.083 38.000 0.057 0.000 1.066 265 I HN 1.155 nan 8.210 nan 0.000 0.406 266 G N 0.814 109.549 108.800 -0.109 0.000 2.550 266 G HA2 -0.353 3.609 3.960 0.003 0.000 0.277 266 G HA3 -0.353 3.609 3.960 0.003 0.000 0.277 266 G C 0.676 175.413 174.900 -0.273 0.000 1.190 266 G CA 0.325 45.097 45.100 -0.547 0.000 0.971 266 G HN 0.621 nan 8.290 nan 0.000 0.559 267 A N -0.280 122.397 122.820 -0.238 0.000 2.307 267 A HA 0.439 4.761 4.320 0.003 0.000 0.218 267 A C 1.872 179.417 177.584 -0.064 0.000 1.228 267 A CA 1.461 53.418 52.037 -0.135 0.000 0.857 267 A CB -0.216 18.706 19.000 -0.130 0.000 0.897 267 A HN 0.559 nan 8.150 nan 0.000 0.495 268 E N 0.764 120.929 120.200 -0.058 0.000 2.106 268 E HA 0.031 4.382 4.350 0.003 0.000 0.192 268 E C 1.077 177.749 176.600 0.120 0.000 0.984 268 E CA 1.083 57.461 56.400 -0.037 0.000 0.806 268 E CB -0.343 29.271 29.700 -0.144 0.000 0.750 268 E HN 0.584 nan 8.360 nan 0.000 0.458 269 A N -0.141 122.783 122.820 0.173 0.000 2.309 269 A HA 0.698 5.020 4.320 0.003 0.000 0.317 269 A C 0.152 177.812 177.584 0.127 0.000 1.134 269 A CA -0.031 52.178 52.037 0.286 0.000 0.866 269 A CB 1.573 20.761 19.000 0.313 0.000 1.329 269 A HN 0.163 nan 8.150 nan 0.000 0.477 270 G N -1.037 107.821 108.800 0.096 0.000 2.949 270 G HA2 0.506 4.468 3.960 0.003 0.000 0.658 270 G HA3 0.506 4.468 3.960 0.003 0.000 0.658 270 G C -0.167 174.750 174.900 0.029 0.000 1.194 270 G CA -0.086 45.041 45.100 0.045 0.000 1.204 270 G HN 2.001 nan 8.290 nan 0.000 0.524 271 A N 2.105 124.927 122.820 0.003 0.000 2.492 271 A HA 0.657 4.979 4.320 0.003 0.000 0.254 271 A C 1.732 179.308 177.584 -0.015 0.000 1.091 271 A CA 0.929 52.957 52.037 -0.015 0.000 0.768 271 A CB 0.282 19.250 19.000 -0.053 0.000 1.028 271 A HN 2.127 nan 8.150 nan 0.000 0.498 272 S N 3.648 119.350 115.700 0.004 0.000 2.355 272 S HA 0.017 4.489 4.470 0.003 0.000 0.222 272 S C 1.147 175.740 174.600 -0.012 0.000 1.031 272 S CA 0.836 59.044 58.200 0.013 0.000 0.993 272 S CB -1.183 62.047 63.200 0.050 0.000 0.859 272 S HN 1.051 nan 8.310 nan 0.000 0.453 273 L N -1.314 119.886 121.223 -0.037 0.000 7.382 273 L HA -0.261 4.081 4.340 0.003 0.000 0.055 273 L C -0.241 176.665 176.870 0.061 0.000 1.434 273 L CA 1.100 55.858 54.840 -0.137 0.000 1.563 273 L CB -1.277 40.599 42.059 -0.304 0.000 2.813 273 L HN 0.370 nan 8.230 nan 0.000 1.135 274 Y N 0.314 120.629 120.300 0.025 0.000 2.826 274 Y HA 0.349 4.901 4.550 0.003 0.000 0.371 274 Y C 1.034 176.949 175.900 0.025 0.000 1.252 274 Y CA 0.194 58.312 58.100 0.029 0.000 1.813 274 Y CB 0.311 38.783 38.460 0.021 0.000 1.913 274 Y HN 0.316 nan 8.280 nan 0.000 0.447 275 S N -0.621 115.177 115.700 0.163 0.000 2.817 275 S HA 0.241 4.713 4.470 0.003 0.000 0.262 275 S C 1.452 176.100 174.600 0.080 0.000 1.051 275 S CA -0.186 58.070 58.200 0.093 0.000 1.185 275 S CB 0.228 63.460 63.200 0.053 0.000 1.152 275 S HN 0.522 nan 8.310 nan 0.000 0.653 276 L N 1.203 122.507 121.223 0.134 0.000 2.095 276 L HA 0.055 4.396 4.340 0.003 0.000 0.204 276 L C 2.651 179.639 176.870 0.197 0.000 1.080 276 L CA 1.203 56.177 54.840 0.223 0.000 0.759 276 L CB -0.269 42.032 42.059 0.402 0.000 0.914 276 L HN 0.326 nan 8.230 nan 0.000 0.439 277 Q N 0.606 120.341 119.800 -0.107 0.000 2.119 277 Q HA -0.163 4.179 4.340 0.003 0.000 0.201 277 Q C 0.906 176.779 176.000 -0.212 0.000 0.972 277 Q CA 0.924 56.346 55.803 -0.635 0.000 0.847 277 Q CB 0.135 28.377 28.738 -0.826 0.000 0.903 277 Q HN 0.579 nan 8.270 nan 0.000 0.433 281 Q N 0.939 120.996 119.800 0.429 0.000 2.230 281 Q HA -0.001 4.340 4.340 0.003 0.000 0.202 281 Q C 2.046 178.217 176.000 0.284 0.000 0.963 281 Q CA 1.532 57.533 55.803 0.329 0.000 0.866 281 Q CB -0.195 28.632 28.738 0.150 0.000 0.931 281 Q HN 0.590 nan 8.270 nan 0.000 0.452 282 G N 0.125 109.085 108.800 0.267 0.000 2.432 282 G HA2 -0.262 3.699 3.960 0.003 0.000 0.219 282 G HA3 -0.262 3.699 3.960 0.003 0.000 0.219 282 G C 1.062 176.167 174.900 0.342 0.000 1.135 282 G CA 0.421 45.672 45.100 0.251 0.000 0.767 282 G HN 0.395 nan 8.290 nan 0.000 0.550 283 F N 0.052 120.152 119.950 0.251 0.000 2.234 283 F HA 0.224 4.753 4.527 0.003 0.000 0.296 283 F C 2.053 177.936 175.800 0.138 0.000 1.089 283 F CA -0.140 58.000 58.000 0.234 0.000 1.343 283 F CB -0.324 38.865 39.000 0.314 0.000 1.040 283 F HN 0.147 nan 8.300 nan 0.000 0.498 284 F N 0.241 120.217 119.950 0.042 0.000 2.234 284 F HA -0.096 4.432 4.527 0.003 0.000 0.299 284 F C 1.754 177.432 175.800 -0.204 0.000 1.087 284 F CA 1.408 59.251 58.000 -0.263 0.000 1.340 284 F CB -0.455 38.354 39.000 -0.318 0.000 1.031 284 F HN -0.091 nan 8.300 nan 0.000 0.500 285 L N -0.984 120.130 121.223 -0.182 0.000 2.375 285 L HA 0.064 4.406 4.340 0.003 0.000 0.215 285 L C 2.596 179.371 176.870 -0.157 0.000 1.108 285 L CA 0.642 55.349 54.840 -0.222 0.000 0.830 285 L CB -0.883 41.147 42.059 -0.049 0.000 0.959 285 L HN 0.147 nan 8.230 nan 0.000 0.457 286 A N 1.340 124.090 122.820 -0.115 0.000 1.851 286 A HA -0.137 4.185 4.320 0.003 0.000 0.216 286 A C -0.126 177.407 177.584 -0.084 0.000 1.195 286 A CA 1.617 53.658 52.037 0.007 0.000 0.622 286 A CB -1.813 17.310 19.000 0.205 0.000 0.831 286 A HN 0.227 nan 8.150 nan 0.000 0.444 287 P HA -0.243 nan 4.420 nan 0.000 0.218 287 P C 1.549 178.732 177.300 -0.194 0.000 1.154 287 P CA 1.825 64.646 63.100 -0.466 0.000 0.872 287 P CB -0.289 30.966 31.700 -0.741 0.000 0.790 288 H N -0.643 118.264 119.070 -0.271 0.000 2.403 288 H HA -0.005 4.552 4.556 0.003 0.000 0.298 288 H C 1.690 176.957 175.328 -0.102 0.000 1.059 288 H CA 1.090 57.023 56.048 -0.192 0.000 1.363 288 H CB -0.303 29.317 29.762 -0.237 0.000 1.410 288 H HN -0.121 nan 8.280 nan 0.000 0.528 289 V N 1.571 121.495 119.914 0.017 0.000 2.343 289 V HA -0.224 3.898 4.120 0.003 0.000 0.247 289 V C 3.095 179.186 176.094 -0.006 0.000 1.051 289 V CA 1.557 63.873 62.300 0.026 0.000 1.036 289 V CB -1.225 30.647 31.823 0.081 0.000 0.654 289 V HN 0.554 nan 8.190 nan 0.000 0.451 290 A N 0.589 123.423 122.820 0.023 0.000 1.972 290 A HA -0.087 4.235 4.320 0.003 0.000 0.219 290 A C 2.391 179.978 177.584 0.005 0.000 1.169 290 A CA 1.868 53.939 52.037 0.055 0.000 0.635 290 A CB -1.109 17.964 19.000 0.121 0.000 0.810 290 A HN 0.536 nan 8.150 nan 0.000 0.446 291 G N -0.962 107.787 108.800 -0.085 0.000 2.421 291 G HA2 -0.211 3.751 3.960 0.003 0.000 0.216 291 G HA3 -0.211 3.751 3.960 0.003 0.000 0.216 291 G C 1.477 176.299 174.900 -0.131 0.000 1.171 291 G CA 0.917 45.938 45.100 -0.132 0.000 0.775 291 G HN 0.479 nan 8.290 nan 0.000 0.543 292 Q N 0.568 120.262 119.800 -0.176 0.000 2.181 292 Q HA -0.026 4.316 4.340 0.003 0.000 0.205 292 Q C 2.785 178.814 176.000 0.049 0.000 0.980 292 Q CA 1.421 57.182 55.803 -0.070 0.000 0.862 292 Q CB -0.575 28.126 28.738 -0.061 0.000 0.905 292 Q HN 0.498 nan 8.270 nan 0.000 0.429 293 A N 0.451 123.301 122.820 0.050 0.000 1.935 293 A HA -0.044 4.278 4.320 0.003 0.000 0.214 293 A C 2.118 179.770 177.584 0.113 0.000 1.178 293 A CA 0.732 52.824 52.037 0.092 0.000 0.640 293 A CB -0.456 18.606 19.000 0.102 0.000 0.825 293 A HN 0.307 nan 8.150 nan 0.000 0.447 294 L N -0.156 121.122 121.223 0.093 0.000 2.093 294 L HA -0.060 4.282 4.340 0.003 0.000 0.208 294 L C 2.095 179.059 176.870 0.157 0.000 1.085 294 L CA 1.919 56.826 54.840 0.112 0.000 0.755 294 L CB -0.310 41.798 42.059 0.083 0.000 0.904 294 L HN 0.231 nan 8.230 nan 0.000 0.435 295 K N -0.460 120.003 120.400 0.104 0.000 2.280 295 K HA -0.071 4.251 4.320 0.003 0.000 0.202 295 K C 1.893 178.756 176.600 0.439 0.000 1.047 295 K CA 0.932 57.284 56.287 0.108 0.000 0.942 295 K CB -0.388 31.919 32.500 -0.321 0.000 0.739 295 K HN 0.601 nan 8.250 nan 0.000 0.457 296 G N 1.252 110.247 108.800 0.324 0.000 2.424 296 G HA2 -0.202 3.760 3.960 0.003 0.000 0.214 296 G HA3 -0.202 3.760 3.960 0.003 0.000 0.214 296 G C 1.610 176.703 174.900 0.322 0.000 1.202 296 G CA 0.830 46.097 45.100 0.279 0.000 0.793 296 G HN 0.317 nan 8.290 nan 0.000 0.534 297 A N 1.167 124.130 122.820 0.239 0.000 1.859 297 A HA -0.125 4.196 4.320 0.003 0.000 0.218 297 A C 2.377 180.105 177.584 0.239 0.000 1.209 297 A CA 1.774 53.932 52.037 0.201 0.000 0.639 297 A CB -0.778 18.311 19.000 0.148 0.000 0.835 297 A HN 0.368 nan 8.150 nan 0.000 0.450 298 I N -1.925 118.813 120.570 0.280 0.000 2.141 298 I HA -0.379 3.793 4.170 0.003 0.000 0.243 298 I C 2.350 178.661 176.117 0.323 0.000 1.035 298 I CA 2.480 63.976 61.300 0.327 0.000 1.302 298 I CB -0.381 37.855 38.000 0.392 0.000 1.006 298 I HN 0.540 nan 8.210 nan 0.000 0.413 299 F N 1.192 121.295 119.950 0.254 0.000 2.060 299 F HA -0.220 4.309 4.527 0.003 0.000 0.295 299 F C 2.669 178.568 175.800 0.166 0.000 1.120 299 F CA 2.242 60.354 58.000 0.187 0.000 1.205 299 F CB -0.881 38.267 39.000 0.247 0.000 0.986 299 F HN -0.080 nan 8.300 nan 0.000 0.470 300 T N 0.950 115.584 114.554 0.133 0.000 2.721 300 T HA -0.283 4.069 4.350 0.003 0.000 0.268 300 T C 2.129 176.806 174.700 -0.039 0.000 1.038 300 T CA 1.614 63.746 62.100 0.054 0.000 1.145 300 T CB -0.917 68.052 68.868 0.167 0.000 0.858 300 T HN 0.420 nan 8.240 nan 0.000 0.459 301 A N 1.275 124.106 122.820 0.019 0.000 1.877 301 A HA 0.179 4.500 4.320 0.003 0.000 0.216 301 A C 2.550 180.132 177.584 -0.003 0.000 1.186 301 A CA 1.778 53.833 52.037 0.031 0.000 0.620 301 A CB -1.006 18.079 19.000 0.142 0.000 0.822 301 A HN 0.528 nan 8.150 nan 0.000 0.443 302 A N -2.512 120.266 122.820 -0.069 0.000 2.206 302 A HA 0.243 4.565 4.320 0.003 0.000 0.211 302 A C 1.722 179.137 177.584 -0.283 0.000 1.158 302 A CA 1.186 53.050 52.037 -0.288 0.000 0.761 302 A CB -0.468 18.203 19.000 -0.548 0.000 0.801 302 A HN 0.614 nan 8.150 nan 0.000 0.473 303 F N -0.761 118.873 119.950 -0.526 0.000 2.453 303 F HA 0.220 4.749 4.527 0.003 0.000 0.284 303 F C 1.558 177.188 175.800 -0.284 0.000 1.065 303 F CA 0.323 58.019 58.000 -0.507 0.000 1.411 303 F CB 0.060 38.541 39.000 -0.866 0.000 1.131 303 F HN 0.063 nan 8.300 nan 0.000 0.582 304 L N 0.713 121.734 121.223 -0.337 0.000 2.179 304 L HA -0.094 4.248 4.340 0.003 0.000 0.208 304 L C 2.284 178.965 176.870 -0.316 0.000 1.096 304 L CA 1.642 56.247 54.840 -0.391 0.000 0.779 304 L CB -1.273 40.588 42.059 -0.330 0.000 0.922 304 L HN 0.323 nan 8.230 nan 0.000 0.443 305 E N 0.181 120.251 120.200 -0.216 0.000 2.051 305 E HA -0.283 4.069 4.350 0.003 0.000 0.192 305 E C 2.065 178.576 176.600 -0.149 0.000 0.991 305 E CA 1.250 57.563 56.400 -0.143 0.000 0.799 305 E CB 0.187 29.866 29.700 -0.036 0.000 0.748 305 E HN 0.070 nan 8.360 nan 0.000 0.449 306 K N 0.339 120.637 120.400 -0.170 0.000 2.160 306 K HA -0.105 4.217 4.320 0.003 0.000 0.206 306 K C 1.818 178.306 176.600 -0.187 0.000 1.047 306 K CA 1.064 57.258 56.287 -0.156 0.000 0.930 306 K CB -0.115 32.296 32.500 -0.149 0.000 0.720 306 K HN 0.194 nan 8.250 nan 0.000 0.450 307 L N -0.809 120.244 121.223 -0.284 0.000 2.599 307 L HA 0.197 4.539 4.340 0.003 0.000 0.230 307 L C 0.832 177.588 176.870 -0.190 0.000 1.141 307 L CA 0.073 54.750 54.840 -0.271 0.000 0.877 307 L CB -0.132 41.681 42.059 -0.410 0.000 1.009 307 L HN 0.358 nan 8.230 nan 0.000 0.447 311 T N -1.245 113.220 114.554 -0.149 0.000 2.908 311 T HA 0.792 5.144 4.350 0.003 0.000 0.290 311 T C -0.594 174.039 174.700 -0.111 0.000 1.034 311 T CA -0.819 61.193 62.100 -0.146 0.000 1.010 311 T CB 2.020 70.830 68.868 -0.097 0.000 1.068 311 T HN 0.281 nan 8.240 nan 0.000 0.481 312 S N 1.906 117.537 115.700 -0.114 0.000 2.605 312 S HA 0.525 4.996 4.470 0.003 0.000 0.279 312 S C -3.058 171.493 174.600 -0.083 0.000 1.166 312 S CA -0.970 57.171 58.200 -0.100 0.000 0.975 312 S CB 1.107 64.239 63.200 -0.114 0.000 1.111 312 S HN 0.496 nan 8.310 nan 0.000 0.465 313 P HA 0.261 nan 4.420 nan 0.000 0.270 313 P C -0.618 176.645 177.300 -0.060 0.000 1.227 313 P CA -0.183 62.876 63.100 -0.068 0.000 0.788 313 P CB 0.333 31.999 31.700 -0.057 0.000 0.926 314 A N 2.534 125.295 122.820 -0.099 0.000 2.466 314 A HA 0.044 4.366 4.320 0.003 0.000 0.238 314 A C 1.506 179.024 177.584 -0.110 0.000 1.074 314 A CA -0.442 51.518 52.037 -0.128 0.000 0.774 314 A CB -0.480 18.369 19.000 -0.251 0.000 1.015 314 A HN 0.862 nan 8.150 nan 0.000 0.498 315 W N 2.571 123.849 121.300 -0.037 0.000 2.342 315 W HA -0.225 4.436 4.660 0.003 0.000 0.297 315 W C 1.011 177.526 176.519 -0.006 0.000 1.213 315 W CA 1.447 58.782 57.345 -0.016 0.000 1.251 315 W CB -0.866 28.577 29.460 -0.027 0.000 1.136 315 W HN 0.852 nan 8.180 nan 0.000 0.526 316 N N 1.699 119.816 118.700 -0.971 0.000 2.422 316 N HA 0.070 4.811 4.740 0.003 0.000 0.181 316 N C 0.768 176.023 175.510 -0.424 0.000 1.080 316 N CA 0.704 53.197 53.050 -0.928 0.000 0.893 316 N CB -0.753 36.749 38.487 -1.642 0.000 0.973 316 N HN 0.040 nan 8.380 nan 0.000 0.456 317 A N 2.198 124.825 122.820 -0.321 0.000 2.511 317 A HA 0.299 4.621 4.320 0.003 0.000 0.242 317 A C -2.124 175.400 177.584 -0.101 0.000 1.069 317 A CA -0.756 51.171 52.037 -0.184 0.000 0.763 317 A CB -0.433 18.479 19.000 -0.146 0.000 1.001 317 A HN 0.132 nan 8.150 nan 0.000 0.498 318 P HA 0.184 nan 4.420 nan 0.000 0.268 318 P C -0.403 176.887 177.300 -0.017 0.000 1.205 318 P CA 0.127 63.208 63.100 -0.032 0.000 0.771 318 P CB 0.444 32.128 31.700 -0.027 0.000 0.858 319 R N 1.309 121.814 120.500 0.009 0.000 2.532 319 R HA 0.451 4.793 4.340 0.003 0.000 0.295 319 R C 0.728 177.043 176.300 0.026 0.000 0.968 319 R CA -0.290 55.822 56.100 0.019 0.000 0.916 319 R CB 1.184 31.510 30.300 0.044 0.000 1.124 319 R HN 0.376 nan 8.270 nan 0.000 0.463 320 T N -0.754 113.812 114.554 0.021 0.000 3.041 320 T HA 0.078 4.430 4.350 0.003 0.000 0.276 320 T C -0.450 174.275 174.700 0.041 0.000 0.948 320 T CA 0.170 62.289 62.100 0.033 0.000 0.885 320 T CB 0.221 69.104 68.868 0.025 0.000 1.175 320 T HN 0.761 nan 8.240 nan 0.000 0.529 321 D N -0.399 120.023 120.400 0.037 0.000 2.851 321 D HA 0.163 4.805 4.640 0.003 0.000 0.339 321 D C 0.039 176.373 176.300 0.056 0.000 1.347 321 D CA -0.595 53.440 54.000 0.058 0.000 0.888 321 D CB 0.188 41.009 40.800 0.035 0.000 1.431 321 D HN 0.147 nan 8.370 nan 0.000 0.509 322 L N -0.080 121.189 121.223 0.076 0.000 2.693 322 L HA 0.281 4.623 4.340 0.003 0.000 0.235 322 L C 0.521 177.395 176.870 0.005 0.000 1.127 322 L CA -0.311 54.583 54.840 0.090 0.000 0.914 322 L CB 0.182 42.360 42.059 0.199 0.000 1.193 322 L HN 0.283 nan 8.230 nan 0.000 0.502 323 I N 1.544 122.043 120.570 -0.118 0.000 2.598 323 I HA 0.037 4.209 4.170 0.003 0.000 0.284 323 I C 0.163 176.274 176.117 -0.011 0.000 1.140 323 I CA 0.747 61.957 61.300 -0.149 0.000 1.420 323 I CB 0.861 38.703 38.000 -0.265 0.000 1.387 323 I HN 0.200 nan 8.210 nan 0.000 0.553 324 Q N 5.304 125.142 119.800 0.063 0.000 2.421 324 Q HA 0.611 4.953 4.340 0.003 0.000 0.280 324 Q C -1.061 174.945 176.000 0.010 0.000 1.085 324 Q CA -0.641 55.188 55.803 0.043 0.000 0.807 324 Q CB 2.247 31.019 28.738 0.057 0.000 1.405 324 Q HN 0.727 nan 8.270 nan 0.000 0.419 325 S N 1.069 116.686 115.700 -0.138 0.000 2.546 325 S HA 0.845 5.317 4.470 0.003 0.000 0.274 325 S C -1.298 173.115 174.600 -0.311 0.000 1.121 325 S CA -0.196 57.788 58.200 -0.359 0.000 0.887 325 S CB 1.394 64.263 63.200 -0.552 0.000 1.094 325 S HN 1.272 nan 8.310 nan 0.000 0.474 326 V N 0.632 120.302 119.914 -0.405 0.000 2.569 326 V HA 0.649 4.771 4.120 0.003 0.000 0.301 326 V C -1.246 174.461 176.094 -0.645 0.000 1.044 326 V CA -0.631 61.345 62.300 -0.540 0.000 0.874 326 V CB 1.487 32.880 31.823 -0.717 0.000 1.002 326 V HN 0.939 nan 8.190 nan 0.000 0.424 327 Q N 3.774 123.295 119.800 -0.465 0.000 2.307 327 Q HA 0.475 4.816 4.340 0.003 0.000 0.261 327 Q C -0.088 175.684 176.000 -0.379 0.000 1.051 327 Q CA 0.313 55.927 55.803 -0.314 0.000 0.911 327 Q CB 0.980 29.606 28.738 -0.188 0.000 1.227 327 Q HN 0.853 nan 8.270 nan 0.000 0.418 328 F N 0.735 120.632 119.950 -0.087 0.000 2.387 328 F HA -0.010 4.519 4.527 0.003 0.000 0.294 328 F C 0.858 176.640 175.800 -0.031 0.000 1.093 328 F CA 0.399 58.342 58.000 -0.095 0.000 1.420 328 F CB 0.463 39.402 39.000 -0.103 0.000 1.086 328 F HN 0.558 nan 8.300 nan 0.000 0.531 329 D N -0.229 120.314 120.400 0.238 0.000 2.911 329 D HA -0.226 4.415 4.640 0.003 0.000 0.199 329 D C -0.405 176.006 176.300 0.184 0.000 1.041 329 D CA 1.475 55.596 54.000 0.202 0.000 1.013 329 D CB -1.296 39.552 40.800 0.080 0.000 1.093 329 D HN 0.481 nan 8.370 nan 0.000 0.431 330 D N -0.540 119.907 120.400 0.078 0.000 2.964 330 D HA 0.229 4.870 4.640 0.003 0.000 0.234 330 D C 0.948 176.956 176.300 -0.487 0.000 1.223 330 D CA -0.653 53.247 54.000 -0.167 0.000 0.889 330 D CB 1.397 42.144 40.800 -0.090 0.000 1.609 330 D HN -0.096 nan 8.370 nan 0.000 0.523 331 K N 2.887 122.693 120.400 -0.990 0.000 2.020 331 K HA -0.235 4.087 4.320 0.003 0.000 0.212 331 K C 0.544 176.897 176.600 -0.412 0.000 1.050 331 K CA 1.770 57.457 56.287 -1.000 0.000 0.929 331 K CB -0.049 31.979 32.500 -0.786 0.000 0.714 331 K HN 0.492 nan 8.250 nan 0.000 0.443 332 D N 0.610 120.841 120.400 -0.281 0.000 2.087 332 D HA -0.155 4.487 4.640 0.003 0.000 0.192 332 D C 1.250 177.443 176.300 -0.179 0.000 0.993 332 D CA 0.821 54.718 54.000 -0.171 0.000 0.828 332 D CB -0.356 40.374 40.800 -0.116 0.000 0.968 332 D HN 0.257 nan 8.370 nan 0.000 0.448 336 A N 1.083 123.833 122.820 -0.115 0.000 1.948 336 A HA -0.262 4.060 4.320 0.003 0.000 0.220 336 A C 2.068 179.617 177.584 -0.057 0.000 1.177 336 A CA 2.388 54.375 52.037 -0.083 0.000 0.636 336 A CB -0.894 18.068 19.000 -0.064 0.000 0.815 336 A HN 0.549 nan 8.150 nan 0.000 0.449 337 F N 0.132 119.927 119.950 -0.258 0.000 2.163 337 F HA -0.164 4.365 4.527 0.003 0.000 0.297 337 F C 2.407 178.140 175.800 -0.113 0.000 1.094 337 F CA 1.620 59.497 58.000 -0.205 0.000 1.290 337 F CB -0.466 38.294 39.000 -0.400 0.000 1.017 337 F HN 0.287 nan 8.300 nan 0.000 0.483 338 C N 0.771 120.098 119.300 0.045 0.000 2.425 338 C HA -0.179 4.283 4.460 0.003 0.000 0.277 338 C C 2.654 177.598 174.990 -0.078 0.000 1.280 338 C CA 1.212 60.238 59.018 0.013 0.000 1.744 338 C CB -1.357 26.423 27.740 0.067 0.000 1.989 338 C HN 0.569 nan 8.230 nan 0.000 0.491 339 Q N 1.094 120.833 119.800 -0.102 0.000 2.046 339 Q HA -0.098 4.244 4.340 0.003 0.000 0.200 339 Q C 2.602 178.546 176.000 -0.094 0.000 0.975 339 Q CA 1.664 57.395 55.803 -0.120 0.000 0.836 339 Q CB -0.445 28.192 28.738 -0.170 0.000 0.896 339 Q HN 0.701 nan 8.270 nan 0.000 0.428 340 A N 1.314 124.057 122.820 -0.128 0.000 1.927 340 A HA -0.226 4.095 4.320 0.003 0.000 0.220 340 A C 2.042 179.537 177.584 -0.149 0.000 1.185 340 A CA 1.436 53.401 52.037 -0.121 0.000 0.639 340 A CB -0.618 18.270 19.000 -0.187 0.000 0.820 340 A HN 0.273 nan 8.150 nan 0.000 0.451 341 I N -0.469 119.934 120.570 -0.279 0.000 2.202 341 I HA -0.221 3.951 4.170 0.003 0.000 0.242 341 I C 2.644 178.713 176.117 -0.081 0.000 1.091 341 I CA 2.019 63.179 61.300 -0.233 0.000 1.368 341 I CB -1.421 36.426 38.000 -0.254 0.000 1.058 341 I HN 0.555 nan 8.210 nan 0.000 0.410 342 Q N 0.719 120.499 119.800 -0.034 0.000 2.112 342 Q HA -0.291 4.051 4.340 0.003 0.000 0.206 342 Q C 2.290 178.339 176.000 0.082 0.000 0.987 342 Q CA 1.977 57.794 55.803 0.024 0.000 0.858 342 Q CB -0.780 27.975 28.738 0.029 0.000 0.905 342 Q HN 0.509 nan 8.270 nan 0.000 0.420 343 Y N -0.318 119.958 120.300 -0.041 0.000 2.352 343 Y HA 0.107 4.659 4.550 0.003 0.000 0.292 343 Y C 1.732 177.630 175.900 -0.003 0.000 1.136 343 Y CA 1.127 59.220 58.100 -0.012 0.000 1.227 343 Y CB -0.391 38.053 38.460 -0.026 0.000 0.991 343 Y HN 0.222 nan 8.280 nan 0.000 0.545 344 A N -0.719 122.064 122.820 -0.060 0.000 2.238 344 A HA 0.190 4.512 4.320 0.003 0.000 0.208 344 A C 1.155 178.735 177.584 -0.007 0.000 1.177 344 A CA 0.316 52.287 52.037 -0.110 0.000 0.804 344 A CB -0.593 18.360 19.000 -0.077 0.000 0.823 344 A HN 0.265 nan 8.150 nan 0.000 0.482 345 S N 1.124 116.833 115.700 0.016 0.000 2.601 345 S HA 0.317 4.789 4.470 0.003 0.000 0.271 345 S C -1.406 173.177 174.600 -0.028 0.000 1.305 345 S CA -0.939 57.326 58.200 0.108 0.000 1.022 345 S CB 0.925 64.154 63.200 0.049 0.000 0.940 345 S HN 0.304 nan 8.310 nan 0.000 0.525 346 P HA -0.040 nan 4.420 nan 0.000 0.215 346 P C 0.500 177.665 177.300 -0.224 0.000 1.157 346 P CA 1.056 64.038 63.100 -0.197 0.000 0.863 346 P CB -0.241 31.291 31.700 -0.280 0.000 0.787 347 I N -5.125 115.250 120.570 -0.325 0.000 2.607 347 I HA 0.474 4.646 4.170 0.003 0.000 0.305 347 I C -0.073 175.993 176.117 -0.084 0.000 0.995 347 I CA -0.780 60.378 61.300 -0.237 0.000 1.148 347 I CB 1.128 38.888 38.000 -0.401 0.000 1.323 347 I HN -0.196 nan 8.210 nan 0.000 0.461 348 N N 2.398 121.138 118.700 0.067 0.000 2.776 348 N HA -0.198 4.544 4.740 0.003 0.000 0.249 348 N C 0.952 176.585 175.510 0.205 0.000 1.111 348 N CA 1.138 54.260 53.050 0.120 0.000 0.711 348 N CB -1.233 37.194 38.487 -0.100 0.000 1.065 348 N HN 0.954 nan 8.380 nan 0.000 0.556 349 S N -0.431 115.450 115.700 0.303 0.000 2.461 349 S HA -0.101 4.370 4.470 0.003 0.000 0.228 349 S C 1.491 176.375 174.600 0.473 0.000 1.005 349 S CA 1.012 59.380 58.200 0.280 0.000 0.942 349 S CB -0.301 62.935 63.200 0.061 0.000 0.776 349 S HN 0.608 nan 8.310 nan 0.000 0.514 350 H N -0.561 118.644 119.070 0.224 0.000 2.548 350 H HA 0.251 4.808 4.556 0.003 0.000 0.265 350 H C 0.284 175.701 175.328 0.148 0.000 0.969 350 H CA -0.865 55.291 56.048 0.181 0.000 1.155 350 H CB -0.895 28.949 29.762 0.137 0.000 1.394 350 H HN 0.506 nan 8.280 nan 0.000 0.570 351 F N 3.829 123.607 119.950 -0.288 0.000 2.659 351 F HA 0.126 4.654 4.527 0.002 0.000 0.360 351 F C 0.697 176.426 175.800 -0.118 0.000 1.218 351 F CA -0.363 57.485 58.000 -0.253 0.000 1.317 351 F CB -0.065 38.780 39.000 -0.258 0.000 1.697 351 F HN 0.030 nan 8.300 nan 0.000 0.637 352 T N 4.516 119.024 114.554 -0.076 0.000 2.888 352 T HA 0.249 4.601 4.350 0.003 0.000 0.301 352 T C -2.375 172.144 174.700 -0.301 0.000 1.001 352 T CA -1.210 60.786 62.100 -0.172 0.000 1.147 352 T CB 0.524 69.248 68.868 -0.241 0.000 0.931 352 T HN 0.258 nan 8.240 nan 0.000 0.541 353 P HA 0.532 nan 4.420 nan 0.000 0.287 353 P C -1.576 175.400 177.300 -0.539 0.000 1.290 353 P CA -0.658 62.303 63.100 -0.232 0.000 0.889 353 P CB 1.033 32.721 31.700 -0.020 0.000 1.190 354 Y N -1.334 118.979 120.300 0.020 0.000 2.805 354 Y HA 0.589 5.141 4.550 0.003 0.000 0.323 354 Y C 0.359 176.274 175.900 0.026 0.000 1.279 354 Y CA -1.554 56.553 58.100 0.011 0.000 1.103 354 Y CB 0.381 38.838 38.460 -0.005 0.000 1.324 354 Y HN 0.348 nan 8.280 nan 0.000 0.498 355 A N 2.579 125.523 122.820 0.207 0.000 2.515 355 A HA 0.353 4.675 4.320 0.003 0.000 0.263 355 A C -0.211 177.452 177.584 0.131 0.000 1.096 355 A CA -0.106 52.011 52.037 0.133 0.000 0.769 355 A CB -1.078 17.983 19.000 0.103 0.000 1.040 355 A HN 0.689 nan 8.150 nan 0.000 0.505 356 N N 2.089 120.861 118.700 0.119 0.000 2.455 356 N HA 0.322 5.064 4.740 0.003 0.000 0.278 356 N C -0.451 175.138 175.510 0.132 0.000 1.291 356 N CA -0.664 52.462 53.050 0.128 0.000 0.780 356 N CB 0.919 39.485 38.487 0.131 0.000 1.520 356 N HN 0.465 nan 8.380 nan 0.000 0.486 360 G N 0.778 109.484 108.800 -0.157 0.000 2.154 360 G HA2 -0.142 3.820 3.960 0.003 0.000 0.186 360 G HA3 -0.142 3.820 3.960 0.003 0.000 0.186 360 G C -0.662 173.910 174.900 -0.547 0.000 1.000 360 G CA -0.460 44.446 45.100 -0.324 0.000 0.664 360 G HN 0.430 nan 8.290 nan 0.000 0.513 361 Y N -0.374 119.892 120.300 -0.057 0.000 2.361 361 Y HA 0.467 5.018 4.550 0.003 0.000 0.328 361 Y C 0.858 176.754 175.900 -0.006 0.000 1.044 361 Y CA -0.958 57.106 58.100 -0.060 0.000 1.085 361 Y CB 1.621 40.009 38.460 -0.120 0.000 1.194 361 Y HN 0.141 nan 8.280 nan 0.000 0.438 362 E N 1.392 121.705 120.200 0.187 0.000 2.331 362 E HA -0.126 4.225 4.350 0.003 0.000 0.199 362 E C -0.583 176.090 176.600 0.121 0.000 1.008 362 E CA 0.970 57.450 56.400 0.133 0.000 0.843 362 E CB 0.345 30.100 29.700 0.092 0.000 0.761 362 E HN 0.635 nan 8.360 nan 0.000 0.507 363 D N 0.439 120.905 120.400 0.109 0.000 2.340 363 D HA 0.166 4.808 4.640 0.003 0.000 0.243 363 D C -0.718 175.618 176.300 0.060 0.000 0.988 363 D CA -0.603 53.436 54.000 0.065 0.000 0.959 363 D CB 1.197 41.999 40.800 0.004 0.000 1.226 363 D HN -0.031 nan 8.370 nan 0.000 0.509 364 D N 0.741 121.179 120.400 0.063 0.000 2.302 364 D HA 0.262 4.904 4.640 0.003 0.000 0.248 364 D C 0.155 176.462 176.300 0.011 0.000 1.094 364 D CA -0.260 53.769 54.000 0.048 0.000 0.897 364 D CB 1.821 42.673 40.800 0.086 0.000 1.200 364 D HN 0.113 nan 8.370 nan 0.000 0.429 365 V N -0.191 119.716 119.914 -0.013 0.000 2.667 365 V HA 0.643 4.765 4.120 0.003 0.000 0.308 365 V C -0.070 176.047 176.094 0.039 0.000 1.048 365 V CA -0.894 61.398 62.300 -0.012 0.000 0.928 365 V CB 1.703 33.479 31.823 -0.079 0.000 1.004 365 V HN 0.530 nan 8.190 nan 0.000 0.444 369 A N 1.571 124.406 122.820 0.024 0.000 2.646 369 A HA 0.657 4.979 4.320 0.003 0.000 0.312 369 A C 0.587 178.154 177.584 -0.028 0.000 1.245 369 A CA 0.202 52.247 52.037 0.012 0.000 0.755 369 A CB 0.185 19.194 19.000 0.015 0.000 1.132 369 A HN 2.005 nan 8.150 nan 0.000 0.458 370 G N 2.032 110.819 108.800 -0.021 0.000 3.882 370 G HA2 0.391 4.353 3.960 0.003 0.000 0.283 370 G HA3 0.391 4.353 3.960 0.003 0.000 0.283 370 G C 0.541 175.366 174.900 -0.125 0.000 1.283 370 G CA 0.504 45.563 45.100 -0.069 0.000 1.402 370 G HN 0.849 nan 8.290 nan 0.000 0.618 371 T N -3.209 111.289 114.554 -0.093 0.000 2.874 371 T HA 0.460 4.812 4.350 0.003 0.000 0.281 371 T C 0.914 175.530 174.700 -0.140 0.000 0.994 371 T CA -0.583 61.481 62.100 -0.060 0.000 1.015 371 T CB 1.212 70.104 68.868 0.040 0.000 1.028 371 T HN -0.027 nan 8.240 nan 0.000 0.523 372 F N 0.028 119.988 119.950 0.018 0.000 2.270 372 F HA 0.359 4.888 4.527 0.003 0.000 0.295 372 F C 1.022 176.830 175.800 0.013 0.000 1.087 372 F CA 0.222 58.228 58.000 0.011 0.000 1.365 372 F CB 0.207 39.212 39.000 0.009 0.000 1.056 372 F HN 0.383 nan 8.300 nan 0.000 0.506 373 I N 0.787 121.481 120.570 0.206 0.000 2.377 373 I HA 0.143 4.315 4.170 0.003 0.000 0.293 373 I C 0.211 176.374 176.117 0.076 0.000 0.987 373 I CA -0.711 60.663 61.300 0.123 0.000 1.185 373 I CB 1.015 39.083 38.000 0.113 0.000 1.341 373 I HN 0.022 nan 8.210 nan 0.000 0.455 374 Q N 4.375 124.206 119.800 0.052 0.000 2.371 374 Q HA 0.269 4.611 4.340 0.003 0.000 0.254 374 Q C 0.882 176.904 176.000 0.037 0.000 1.264 374 Q CA 0.745 56.565 55.803 0.029 0.000 0.904 374 Q CB -0.086 28.663 28.738 0.018 0.000 1.507 374 Q HN 1.061 nan 8.270 nan 0.000 0.495 375 G N 2.144 110.968 108.800 0.040 0.000 2.168 375 G HA2 -0.239 3.723 3.960 0.003 0.000 0.197 375 G HA3 -0.239 3.723 3.960 0.003 0.000 0.197 375 G C 0.071 175.001 174.900 0.049 0.000 0.997 375 G CA -0.264 44.863 45.100 0.045 0.000 0.658 375 G HN 0.802 nan 8.290 nan 0.000 0.513 376 A N 1.336 124.192 122.820 0.060 0.000 2.545 376 A HA 0.609 4.931 4.320 0.003 0.000 0.297 376 A C 1.610 179.237 177.584 0.071 0.000 1.340 376 A CA 1.216 53.290 52.037 0.062 0.000 1.016 376 A CB -0.135 18.916 19.000 0.085 0.000 1.122 376 A HN 1.646 nan 8.150 nan 0.000 0.537 377 S N 2.288 118.016 115.700 0.048 0.000 2.607 377 S HA -0.088 4.384 4.470 0.003 0.000 0.224 377 S C 1.348 176.022 174.600 0.123 0.000 0.969 377 S CA 0.752 59.011 58.200 0.097 0.000 0.927 377 S CB -0.557 62.722 63.200 0.132 0.000 0.772 377 S HN 0.765 nan 8.310 nan 0.000 0.533 378 I N 1.743 122.367 120.570 0.092 0.000 2.756 378 I HA 0.044 4.216 4.170 0.003 0.000 0.262 378 I C 0.452 176.651 176.117 0.137 0.000 1.225 378 I CA 0.605 61.973 61.300 0.114 0.000 1.472 378 I CB -0.103 37.958 38.000 0.102 0.000 1.094 378 I HN 0.295 nan 8.210 nan 0.000 0.454 379 E N 0.558 120.844 120.200 0.144 0.000 2.283 379 E HA 0.255 4.606 4.350 0.003 0.000 0.271 379 E C -0.579 176.111 176.600 0.149 0.000 1.031 379 E CA -1.156 55.348 56.400 0.173 0.000 0.868 379 E CB 1.404 31.217 29.700 0.188 0.000 1.094 379 E HN 0.105 nan 8.360 nan 0.000 0.401 380 L N 2.760 124.069 121.223 0.144 0.000 2.654 380 L HA -0.006 4.336 4.340 0.003 0.000 0.271 380 L C -0.532 176.376 176.870 0.062 0.000 1.169 380 L CA 0.731 55.601 54.840 0.051 0.000 0.947 380 L CB -0.141 41.826 42.059 -0.153 0.000 1.232 380 L HN 0.498 nan 8.230 nan 0.000 0.486 381 S N 4.389 120.141 115.700 0.087 0.000 2.594 381 S HA 0.890 5.362 4.470 0.003 0.000 0.296 381 S C -0.462 174.214 174.600 0.126 0.000 1.124 381 S CA -0.381 57.875 58.200 0.094 0.000 1.011 381 S CB 1.673 64.935 63.200 0.104 0.000 1.016 381 S HN 0.983 nan 8.310 nan 0.000 0.485 382 A N 2.952 125.846 122.820 0.124 0.000 2.292 382 A HA 0.807 5.129 4.320 0.003 0.000 0.319 382 A C -0.276 177.424 177.584 0.194 0.000 1.206 382 A CA -0.381 51.772 52.037 0.193 0.000 0.835 382 A CB 0.479 19.593 19.000 0.190 0.000 1.164 382 A HN 1.064 nan 8.150 nan 0.000 0.505 383 D N 0.894 121.451 120.400 0.262 0.000 2.720 383 D HA 0.530 5.172 4.640 0.003 0.000 0.239 383 D C -0.699 175.824 176.300 0.373 0.000 1.218 383 D CA 0.256 54.407 54.000 0.252 0.000 0.748 383 D CB 1.356 42.275 40.800 0.199 0.000 1.387 383 D HN 1.425 nan 8.370 nan 0.000 0.438 384 G N 0.897 109.870 108.800 0.288 0.000 2.402 384 G HA2 0.422 4.384 3.960 0.003 0.000 0.301 384 G HA3 0.422 4.384 3.960 0.003 0.000 0.301 384 G C -3.312 171.659 174.900 0.118 0.000 1.615 384 G CA -0.900 44.389 45.100 0.315 0.000 0.889 384 G HN 0.410 nan 8.290 nan 0.000 0.647 385 P HA 0.298 nan 4.420 nan 0.000 0.269 385 P C 0.107 177.430 177.300 0.038 0.000 1.209 385 P CA -0.179 62.871 63.100 -0.082 0.000 0.776 385 P CB 1.078 32.636 31.700 -0.236 0.000 0.876 386 I N 3.755 124.368 120.570 0.072 0.000 2.256 386 I HA 0.240 4.411 4.170 0.003 0.000 0.294 386 I C 0.763 176.988 176.117 0.180 0.000 1.127 386 I CA -0.187 61.239 61.300 0.210 0.000 1.247 386 I CB -0.556 37.554 38.000 0.183 0.000 1.460 386 I HN 0.419 nan 8.210 nan 0.000 0.511 387 R N 4.798 125.271 120.500 -0.044 0.000 2.633 387 R HA 0.483 4.825 4.340 0.003 0.000 0.255 387 R C -3.270 172.419 176.300 -1.019 0.000 1.106 387 R CA -1.736 54.120 56.100 -0.406 0.000 0.959 387 R CB 0.598 30.789 30.300 -0.181 0.000 1.259 387 R HN -0.031 nan 8.270 nan 0.000 0.453 388 P HA -0.040 nan 4.420 nan 0.000 0.263 388 P C -1.833 175.204 177.300 -0.438 0.000 1.168 388 P CA -0.546 62.016 63.100 -0.898 0.000 0.759 388 P CB 0.254 31.732 31.700 -0.370 0.000 0.782 389 P HA 0.117 nan 4.420 nan 0.000 0.249 389 P C -0.854 176.424 177.300 -0.037 0.000 1.544 389 P CA -0.416 62.581 63.100 -0.172 0.000 0.932 389 P CB -0.244 31.421 31.700 -0.059 0.000 1.524 390 Y N -2.986 117.325 120.300 0.019 0.000 3.233 390 Y HA -0.184 4.368 4.550 0.003 0.000 0.201 390 Y C 0.285 176.232 175.900 0.078 0.000 1.486 390 Y CA -0.352 57.782 58.100 0.056 0.000 1.326 390 Y CB -2.710 35.796 38.460 0.076 0.000 1.460 390 Y HN -0.110 nan 8.280 nan 0.000 0.512 391 V N 0.297 120.243 119.914 0.053 0.000 2.508 391 V HA 0.615 4.736 4.120 0.003 0.000 0.281 391 V C 0.839 176.917 176.094 -0.027 0.000 1.041 391 V CA -0.067 62.200 62.300 -0.055 0.000 1.016 391 V CB 1.121 32.846 31.823 -0.163 0.000 0.984 391 V HN 0.564 nan 8.190 nan 0.000 0.478 392 A N 4.588 127.399 122.820 -0.014 0.000 2.330 392 A HA 0.837 5.159 4.320 0.003 0.000 0.329 392 A C -1.236 176.239 177.584 -0.181 0.000 1.135 392 A CA -0.603 51.492 52.037 0.096 0.000 0.817 392 A CB 0.907 20.175 19.000 0.446 0.000 1.269 392 A HN 0.704 nan 8.150 nan 0.000 0.469 393 Y N 0.774 121.170 120.300 0.161 0.000 2.417 393 Y HA 0.432 4.984 4.550 0.003 0.000 0.336 393 Y C -0.072 175.915 175.900 0.145 0.000 0.961 393 Y CA -0.508 57.649 58.100 0.095 0.000 1.215 393 Y CB 1.538 40.014 38.460 0.026 0.000 1.120 393 Y HN 0.264 nan 8.280 nan 0.000 0.499 394 V N 5.023 125.078 119.914 0.236 0.000 2.240 394 V HA 0.305 4.427 4.120 0.003 0.000 0.265 394 V C -0.348 175.858 176.094 0.187 0.000 1.073 394 V CA -0.598 61.859 62.300 0.261 0.000 0.857 394 V CB -0.165 31.879 31.823 0.368 0.000 1.114 394 V HN 0.773 nan 8.190 nan 0.000 0.469 395 Q N 2.321 122.221 119.800 0.167 0.000 2.528 395 Q HA 0.854 5.196 4.340 0.003 0.000 0.289 395 Q C 0.140 176.216 176.000 0.127 0.000 1.091 395 Q CA -0.523 55.362 55.803 0.137 0.000 0.797 395 Q CB 2.604 31.414 28.738 0.121 0.000 1.466 395 Q HN 0.906 nan 8.270 nan 0.000 0.436 396 G N -1.197 107.681 108.800 0.130 0.000 2.819 396 G HA2 0.307 4.269 3.960 0.003 0.000 0.682 396 G HA3 0.307 4.269 3.960 0.003 0.000 0.682 396 G C -0.050 174.912 174.900 0.104 0.000 1.481 396 G CA -0.179 45.001 45.100 0.133 0.000 0.904 396 G HN 1.664 nan 8.290 nan 0.000 0.563 397 G N -1.185 107.691 108.800 0.125 0.000 2.146 397 G HA2 0.491 4.453 3.960 0.003 0.000 0.261 397 G HA3 0.491 4.453 3.960 0.003 0.000 0.261 397 G C 0.497 175.493 174.900 0.161 0.000 1.745 397 G CA 0.105 45.294 45.100 0.148 0.000 0.905 397 G HN 1.321 nan 8.290 nan 0.000 0.746 398 L N 0.400 121.750 121.223 0.213 0.000 2.217 398 L HA 0.182 4.524 4.340 0.003 0.000 0.211 398 L C 1.671 178.610 176.870 0.115 0.000 1.107 398 L CA 1.680 56.608 54.840 0.145 0.000 0.783 398 L CB -0.248 41.890 42.059 0.132 0.000 0.919 398 L HN 0.791 nan 8.230 nan 0.000 0.442 399 T N -6.178 108.457 114.554 0.135 0.000 2.916 399 T HA 0.189 4.540 4.350 0.003 0.000 0.305 399 T C 0.298 175.064 174.700 0.110 0.000 1.119 399 T CA -0.713 61.453 62.100 0.110 0.000 1.008 399 T CB 1.496 70.425 68.868 0.101 0.000 1.129 399 T HN 0.080 nan 8.240 nan 0.000 0.480 400 Y N 2.834 123.110 120.300 -0.039 0.000 2.151 400 Y HA -0.111 4.441 4.550 0.003 0.000 0.284 400 Y C 2.629 178.489 175.900 -0.066 0.000 1.166 400 Y CA 2.481 60.533 58.100 -0.079 0.000 1.163 400 Y CB -0.642 37.730 38.460 -0.146 0.000 0.974 400 Y HN 0.763 nan 8.280 nan 0.000 0.511 401 S N -0.685 115.000 115.700 -0.025 0.000 2.378 401 S HA -0.337 4.135 4.470 0.003 0.000 0.221 401 S C 1.990 176.535 174.600 -0.091 0.000 1.037 401 S CA 1.514 59.656 58.200 -0.097 0.000 1.069 401 S CB -0.999 62.209 63.200 0.013 0.000 1.006 401 S HN 0.803 nan 8.310 nan 0.000 0.423 402 H N -0.048 118.964 119.070 -0.096 0.000 2.312 402 H HA -0.190 4.368 4.556 0.003 0.000 0.285 402 H C 1.978 177.241 175.328 -0.109 0.000 1.120 402 H CA 2.179 58.182 56.048 -0.074 0.000 1.179 402 H CB -0.310 29.440 29.762 -0.020 0.000 1.349 402 H HN 0.277 nan 8.280 nan 0.000 0.473 403 V N 0.972 120.780 119.914 -0.178 0.000 2.237 403 V HA -0.262 3.860 4.120 0.003 0.000 0.245 403 V C 2.625 178.564 176.094 -0.259 0.000 1.046 403 V CA 2.242 64.395 62.300 -0.245 0.000 1.007 403 V CB -0.667 31.044 31.823 -0.185 0.000 0.638 403 V HN 0.418 nan 8.190 nan 0.000 0.445 404 K N 0.189 120.288 120.400 -0.502 0.000 2.000 404 K HA -0.237 4.085 4.320 0.003 0.000 0.218 404 K C 2.140 178.596 176.600 -0.241 0.000 1.053 404 K CA 2.427 58.389 56.287 -0.541 0.000 0.946 404 K CB -0.400 31.618 32.500 -0.802 0.000 0.723 404 K HN 0.399 nan 8.250 nan 0.000 0.446 405 I N 0.990 121.447 120.570 -0.189 0.000 2.145 405 I HA -0.334 3.838 4.170 0.003 0.000 0.244 405 I C 2.625 178.706 176.117 -0.061 0.000 1.075 405 I CA 1.493 62.737 61.300 -0.092 0.000 1.332 405 I CB -0.671 37.302 38.000 -0.044 0.000 1.033 405 I HN 0.387 nan 8.210 nan 0.000 0.410 406 A N 1.573 124.339 122.820 -0.089 0.000 1.845 406 A HA -0.204 4.118 4.320 0.003 0.000 0.215 406 A C 2.375 179.921 177.584 -0.062 0.000 1.195 406 A CA 1.884 53.859 52.037 -0.103 0.000 0.616 406 A CB -0.821 18.052 19.000 -0.213 0.000 0.832 406 A HN 0.521 nan 8.150 nan 0.000 0.443 407 I N -0.575 120.004 120.570 0.015 0.000 2.315 407 I HA -0.199 3.973 4.170 0.003 0.000 0.248 407 I C 2.178 178.465 176.117 0.283 0.000 1.117 407 I CA 2.187 63.596 61.300 0.182 0.000 1.404 407 I CB -1.696 36.543 38.000 0.398 0.000 1.071 407 I HN 0.362 nan 8.210 nan 0.000 0.419 408 C N 1.217 120.629 119.300 0.187 0.000 2.391 408 C HA -0.186 4.276 4.460 0.003 0.000 0.276 408 C C 3.341 178.422 174.990 0.152 0.000 1.217 408 C CA 1.815 60.927 59.018 0.157 0.000 1.766 408 C CB -1.581 26.158 27.740 -0.002 0.000 2.046 408 C HN 0.735 nan 8.230 nan 0.000 0.475 409 S N -0.127 115.620 115.700 0.078 0.000 2.402 409 S HA -0.028 4.444 4.470 0.003 0.000 0.229 409 S C 1.961 176.601 174.600 0.067 0.000 1.021 409 S CA 1.319 59.555 58.200 0.060 0.000 0.974 409 S CB -0.205 63.008 63.200 0.022 0.000 0.800 409 S HN 0.625 nan 8.310 nan 0.000 0.484 410 A N 0.963 123.809 122.820 0.043 0.000 1.898 410 A HA 0.107 4.429 4.320 0.003 0.000 0.214 410 A C 1.915 179.632 177.584 0.222 0.000 1.183 410 A CA 1.078 53.112 52.037 -0.005 0.000 0.622 410 A CB -0.666 18.047 19.000 -0.478 0.000 0.824 410 A HN 0.501 nan 8.150 nan 0.000 0.444 411 I N 0.635 121.409 120.570 0.340 0.000 2.091 411 I HA -0.300 3.872 4.170 0.003 0.000 0.239 411 I C 2.118 178.346 176.117 0.185 0.000 1.061 411 I CA 2.199 63.673 61.300 0.289 0.000 1.317 411 I CB -0.653 37.550 38.000 0.338 0.000 1.031 411 I HN 0.463 nan 8.210 nan 0.000 0.401 412 D N 0.324 120.827 120.400 0.170 0.000 2.154 412 D HA -0.300 4.342 4.640 0.003 0.000 0.190 412 D C 2.186 178.540 176.300 0.089 0.000 1.003 412 D CA 1.669 55.738 54.000 0.115 0.000 0.849 412 D CB -0.191 40.669 40.800 0.101 0.000 0.942 412 D HN 0.337 nan 8.370 nan 0.000 0.446 413 E N -0.795 119.458 120.200 0.088 0.000 2.333 413 E HA -0.140 4.212 4.350 0.003 0.000 0.198 413 E C 1.592 178.221 176.600 0.048 0.000 1.007 413 E CA 0.968 57.401 56.400 0.056 0.000 0.845 413 E CB 0.143 29.864 29.700 0.035 0.000 0.766 413 E HN 0.512 nan 8.360 nan 0.000 0.507 414 L N -2.383 118.885 121.223 0.074 0.000 3.112 414 L HA 0.323 4.665 4.340 0.003 0.000 0.166 414 L C 1.479 178.380 176.870 0.050 0.000 1.170 414 L CA -0.364 54.509 54.840 0.055 0.000 0.854 414 L CB -0.737 41.358 42.059 0.060 0.000 1.424 414 L HN -0.260 nan 8.230 nan 0.000 0.542 415 I N 0.000 120.609 120.570 0.066 0.000 2.984 415 I HA 0.000 4.172 4.170 0.003 0.000 0.288 415 I CA 0.000 61.325 61.300 0.042 0.000 1.566 415 I CB 0.000 38.022 38.000 0.036 0.000 1.214 415 I HN 0.000 nan 8.210 nan 0.000 0.494