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 3fij_1_E DATA FIRST_RESID 3 DATA SEQUENCE LKPVIGITGX XXXXXXXXXX XXXXXXXQQR YVDAIQKVGG FPIALPIDDP DATA SEQUENCE STAVQAISLV DGLLLTGGQD ITPQLYLEEP SQEIGAYFPP RDSYEIALVR DATA SEQUENCE AALDAGKPIF AICRGXQLVN VALGGTLYQD ISQVETKALQ HLQRVDEQLG DATA SEQUENCE SHTIDIEPTS ELAKHHPNKK LVNSLHHQFI KKLAPSFKVT ARTADGXIEA DATA SEQUENCE VEGDNLPSWY LGVQWHPELX FQTDPESEQL FQALVDESKK T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.856 176.870 -0.023 0.000 1.165 3 L CA 0.000 54.808 54.840 -0.053 0.000 0.813 3 L CB 0.000 42.025 42.059 -0.057 0.000 0.961 4 K N 3.312 123.706 120.400 -0.010 0.000 2.139 4 K HA 0.745 5.061 4.320 -0.006 0.000 0.243 4 K C -2.441 174.194 176.600 0.057 0.000 0.983 4 K CA -1.663 54.648 56.287 0.040 0.000 0.890 4 K CB 0.857 33.415 32.500 0.097 0.000 1.090 4 K HN 0.323 nan 8.250 nan 0.000 0.445 5 P HA 0.041 nan 4.420 nan 0.000 0.276 5 P C -0.582 176.791 177.300 0.121 0.000 1.230 5 P CA -0.296 62.842 63.100 0.063 0.000 0.776 5 P CB 0.695 32.415 31.700 0.033 0.000 0.888 6 V N 5.132 125.126 119.914 0.133 0.000 2.461 6 V HA 0.160 4.276 4.120 -0.006 0.000 0.275 6 V C 0.704 176.872 176.094 0.122 0.000 1.047 6 V CA -0.277 62.143 62.300 0.200 0.000 0.955 6 V CB 0.577 32.527 31.823 0.211 0.000 0.988 6 V HN 0.392 nan 8.190 nan 0.000 0.471 7 I N 4.426 125.054 120.570 0.097 0.000 2.362 7 I HA 0.416 4.582 4.170 -0.006 0.000 0.289 7 I C 0.831 176.974 176.117 0.042 0.000 0.994 7 I CA -0.113 61.227 61.300 0.066 0.000 1.158 7 I CB 1.304 39.344 38.000 0.067 0.000 1.315 7 I HN 0.673 nan 8.210 nan 0.000 0.451 8 G N 7.377 116.206 108.800 0.047 0.000 2.333 8 G HA2 0.563 4.519 3.960 -0.006 0.000 0.290 8 G HA3 0.563 4.519 3.960 -0.006 0.000 0.290 8 G C -0.241 174.668 174.900 0.014 0.000 1.150 8 G CA -0.356 44.763 45.100 0.033 0.000 0.895 8 G HN 0.538 nan 8.290 nan 0.000 0.444 9 I N 2.198 122.764 120.570 -0.008 0.000 2.312 9 I HA 0.151 4.317 4.170 -0.006 0.000 0.290 9 I C 0.945 177.029 176.117 -0.054 0.000 1.008 9 I CA -0.523 60.749 61.300 -0.047 0.000 1.226 9 I CB 1.714 39.682 38.000 -0.054 0.000 1.371 9 I HN 0.368 nan 8.210 nan 0.000 0.468 10 T N 4.853 119.361 114.554 -0.078 0.000 2.930 10 T HA 0.330 4.676 4.350 -0.006 0.000 0.306 10 T C 0.474 175.135 174.700 -0.065 0.000 1.045 10 T CA -0.195 61.882 62.100 -0.038 0.000 1.134 10 T CB 0.563 69.404 68.868 -0.045 0.000 0.961 10 T HN 0.787 nan 8.240 nan 0.000 0.545 31 Q N 1.028 120.899 119.800 0.118 0.000 2.133 31 Q HA -0.194 4.142 4.340 -0.006 0.000 0.208 31 Q C 1.283 177.318 176.000 0.057 0.000 0.991 31 Q CA 2.490 58.335 55.803 0.070 0.000 0.867 31 Q CB 0.160 28.921 28.738 0.039 0.000 0.911 31 Q HN 0.434 nan 8.270 nan 0.000 0.417 32 R N -1.091 119.425 120.500 0.027 0.000 2.105 32 R HA -0.135 4.201 4.340 -0.006 0.000 0.239 32 R C 2.061 178.285 176.300 -0.127 0.000 1.135 32 R CA 1.665 57.749 56.100 -0.026 0.000 0.967 32 R CB -0.844 29.396 30.300 -0.099 0.000 0.861 32 R HN 0.486 nan 8.270 nan 0.000 0.442 33 Y N -0.264 120.023 120.300 -0.022 0.000 2.163 33 Y HA -0.218 4.329 4.550 -0.005 0.000 0.288 33 Y C 2.325 178.119 175.900 -0.176 0.000 1.136 33 Y CA 1.417 59.457 58.100 -0.101 0.000 1.147 33 Y CB -0.714 37.737 38.460 -0.015 0.000 0.987 33 Y HN -0.030 nan 8.280 nan 0.000 0.509 34 V N -1.684 118.263 119.914 0.054 0.000 2.407 34 V HA -0.236 3.880 4.120 -0.006 0.000 0.248 34 V C 1.688 177.722 176.094 -0.099 0.000 1.055 34 V CA 2.236 64.513 62.300 -0.039 0.000 1.049 34 V CB -0.579 31.224 31.823 -0.034 0.000 0.662 34 V HN 0.280 nan 8.190 nan 0.000 0.455 35 D N 1.306 121.666 120.400 -0.066 0.000 2.123 35 D HA -0.132 4.505 4.640 -0.006 0.000 0.196 35 D C 2.321 178.491 176.300 -0.218 0.000 0.992 35 D CA 2.049 56.040 54.000 -0.015 0.000 0.833 35 D CB -0.261 40.639 40.800 0.166 0.000 0.954 35 D HN 0.631 nan 8.370 nan 0.000 0.455 36 A N 1.234 123.644 122.820 -0.684 0.000 1.873 36 A HA -0.136 4.181 4.320 -0.006 0.000 0.215 36 A C 2.239 179.358 177.584 -0.775 0.000 1.186 36 A CA 0.804 51.935 52.037 -1.511 0.000 0.616 36 A CB -0.470 17.104 19.000 -2.376 0.000 0.823 36 A HN 0.100 nan 8.150 nan 0.000 0.442 37 I N 0.073 120.377 120.570 -0.444 0.000 2.226 37 I HA -0.263 3.904 4.170 -0.006 0.000 0.245 37 I C 2.599 178.648 176.117 -0.114 0.000 1.100 37 I CA 1.610 62.810 61.300 -0.165 0.000 1.374 37 I CB -1.597 36.365 38.000 -0.063 0.000 1.057 37 I HN 0.488 nan 8.210 nan 0.000 0.413 38 Q N 0.330 120.060 119.800 -0.117 0.000 2.079 38 Q HA -0.242 4.095 4.340 -0.006 0.000 0.200 38 Q C 2.139 178.122 176.000 -0.028 0.000 0.974 38 Q CA 1.488 57.261 55.803 -0.051 0.000 0.840 38 Q CB -0.157 28.558 28.738 -0.040 0.000 0.898 38 Q HN 0.222 nan 8.270 nan 0.000 0.430 39 K N 0.380 120.747 120.400 -0.055 0.000 2.280 39 K HA -0.080 4.236 4.320 -0.006 0.000 0.202 39 K C 1.260 177.861 176.600 0.002 0.000 1.047 39 K CA 0.789 57.080 56.287 0.007 0.000 0.942 39 K CB 0.085 32.632 32.500 0.079 0.000 0.739 39 K HN -0.004 nan 8.250 nan 0.000 0.457 40 V N -0.423 119.469 119.914 -0.037 0.000 3.542 40 V HA 0.234 4.350 4.120 -0.006 0.000 0.296 40 V C 0.850 176.952 176.094 0.012 0.000 1.364 40 V CA 0.598 62.897 62.300 -0.002 0.000 1.118 40 V CB 0.162 31.985 31.823 0.000 0.000 0.972 40 V HN 0.601 nan 8.190 nan 0.000 0.430 41 G N -0.023 108.787 108.800 0.017 0.000 2.132 41 G HA2 -0.154 3.802 3.960 -0.006 0.000 0.234 41 G HA3 -0.154 3.802 3.960 -0.006 0.000 0.234 41 G C 0.458 175.387 174.900 0.048 0.000 0.989 41 G CA -0.000 45.119 45.100 0.033 0.000 0.676 41 G HN 0.925 nan 8.290 nan 0.000 0.522 42 G N -0.910 107.917 108.800 0.045 0.000 2.491 42 G HA2 0.672 4.628 3.960 -0.006 0.000 0.327 42 G HA3 0.672 4.628 3.960 -0.006 0.000 0.327 42 G C -0.743 174.226 174.900 0.115 0.000 1.189 42 G CA -0.896 44.248 45.100 0.074 0.000 0.956 42 G HN 0.857 nan 8.290 nan 0.000 0.491 43 F N 3.120 123.076 119.950 0.009 0.000 2.325 43 F HA 0.504 5.028 4.527 -0.006 0.000 0.369 43 F C -2.082 173.728 175.800 0.018 0.000 1.095 43 F CA -2.841 55.166 58.000 0.011 0.000 1.082 43 F CB 2.005 41.011 39.000 0.010 0.000 1.289 43 F HN 0.187 nan 8.300 nan 0.000 0.462 44 P HA 0.408 nan 4.420 nan 0.000 0.281 44 P C -1.006 175.995 177.300 -0.497 0.000 1.249 44 P CA -0.243 62.641 63.100 -0.361 0.000 0.810 44 P CB 2.275 33.843 31.700 -0.221 0.000 1.008 45 I N -2.308 118.139 120.570 -0.205 0.000 2.692 45 I HA 0.744 4.910 4.170 -0.006 0.000 0.293 45 I C -1.160 174.930 176.117 -0.046 0.000 1.200 45 I CA -1.510 59.721 61.300 -0.114 0.000 1.036 45 I CB 2.342 40.350 38.000 0.013 0.000 1.258 45 I HN 0.226 nan 8.210 nan 0.000 0.421 46 A N 6.874 129.677 122.820 -0.030 0.000 2.289 46 A HA 0.730 5.046 4.320 -0.006 0.000 0.298 46 A C -0.441 177.158 177.584 0.025 0.000 1.208 46 A CA -0.548 51.484 52.037 -0.008 0.000 0.845 46 A CB 0.530 19.522 19.000 -0.013 0.000 1.125 46 A HN 0.759 nan 8.150 nan 0.000 0.517 47 L N 5.650 126.903 121.223 0.051 0.000 2.282 47 L HA 0.308 4.644 4.340 -0.006 0.000 0.287 47 L C -1.722 175.215 176.870 0.112 0.000 1.075 47 L CA -1.633 53.273 54.840 0.109 0.000 0.839 47 L CB 0.684 42.846 42.059 0.172 0.000 1.219 47 L HN 0.571 nan 8.230 nan 0.000 0.434 48 P HA 0.108 nan 4.420 nan 0.000 0.273 48 P C -0.043 177.186 177.300 -0.118 0.000 1.250 48 P CA -0.367 62.725 63.100 -0.013 0.000 0.793 48 P CB 1.052 32.732 31.700 -0.034 0.000 1.011 49 I N 0.965 121.453 120.570 -0.136 0.000 2.618 49 I HA 0.072 4.238 4.170 -0.006 0.000 0.284 49 I C 1.063 176.866 176.117 -0.524 0.000 1.146 49 I CA 1.008 62.127 61.300 -0.301 0.000 1.425 49 I CB -0.121 37.865 38.000 -0.024 0.000 1.383 49 I HN 0.334 nan 8.210 nan 0.000 0.562 50 D N 4.074 123.813 120.400 -1.103 0.000 2.744 50 D HA 0.161 4.797 4.640 -0.006 0.000 0.304 50 D C -1.352 174.697 176.300 -0.419 0.000 1.179 50 D CA -0.510 53.084 54.000 -0.677 0.000 1.024 50 D CB 1.892 42.333 40.800 -0.598 0.000 1.453 50 D HN 0.512 nan 8.370 nan 0.000 0.529 51 D N -0.146 120.179 120.400 -0.125 0.000 2.389 51 D HA 0.190 4.826 4.640 -0.006 0.000 0.247 51 D C -1.800 174.608 176.300 0.181 0.000 1.128 51 D CA -1.110 52.904 54.000 0.023 0.000 0.884 51 D CB 1.532 42.340 40.800 0.014 0.000 1.194 51 D HN -0.068 nan 8.370 nan 0.000 0.441 52 P HA -0.228 nan 4.420 nan 0.000 0.218 52 P C 1.161 178.537 177.300 0.127 0.000 1.150 52 P CA 1.740 64.954 63.100 0.190 0.000 0.841 52 P CB -0.049 31.707 31.700 0.092 0.000 0.784 53 S N -1.724 114.033 115.700 0.096 0.000 2.474 53 S HA -0.107 4.360 4.470 -0.006 0.000 0.235 53 S C 1.640 176.289 174.600 0.081 0.000 0.997 53 S CA 1.565 59.805 58.200 0.065 0.000 0.949 53 S CB -1.669 61.557 63.200 0.044 0.000 0.766 53 S HN 0.306 nan 8.310 nan 0.000 0.517 54 T N -2.349 112.289 114.554 0.140 0.000 3.086 54 T HA 0.571 4.917 4.350 -0.006 0.000 0.250 54 T C 1.687 176.493 174.700 0.177 0.000 1.074 54 T CA 0.299 62.490 62.100 0.151 0.000 0.988 54 T CB 0.025 68.986 68.868 0.156 0.000 0.988 54 T HN 0.434 nan 8.240 nan 0.000 0.530 55 A N 1.483 124.378 122.820 0.125 0.000 1.933 55 A HA 0.070 4.386 4.320 -0.006 0.000 0.218 55 A C 2.426 179.996 177.584 -0.023 0.000 1.175 55 A CA 1.470 53.477 52.037 -0.050 0.000 0.628 55 A CB -1.041 17.843 19.000 -0.194 0.000 0.814 55 A HN 0.419 nan 8.150 nan 0.000 0.444 56 V N -0.101 119.815 119.914 0.004 0.000 2.295 56 V HA -0.336 3.780 4.120 -0.006 0.000 0.246 56 V C 2.720 178.826 176.094 0.020 0.000 1.049 56 V CA 2.374 64.677 62.300 0.004 0.000 1.024 56 V CB -0.862 30.967 31.823 0.009 0.000 0.648 56 V HN 0.771 nan 8.190 nan 0.000 0.447 57 Q N -0.251 119.572 119.800 0.038 0.000 2.050 57 Q HA -0.226 4.111 4.340 -0.006 0.000 0.202 57 Q C 2.300 178.330 176.000 0.051 0.000 0.980 57 Q CA 2.002 57.831 55.803 0.044 0.000 0.840 57 Q CB -0.330 28.439 28.738 0.052 0.000 0.898 57 Q HN 0.628 nan 8.270 nan 0.000 0.424 58 A N 1.280 124.142 122.820 0.070 0.000 1.869 58 A HA -0.233 4.084 4.320 -0.006 0.000 0.218 58 A C 1.942 179.553 177.584 0.044 0.000 1.203 58 A CA 1.812 53.897 52.037 0.079 0.000 0.638 58 A CB -0.917 18.151 19.000 0.114 0.000 0.831 58 A HN 0.516 nan 8.150 nan 0.000 0.450 59 I N 1.192 121.771 120.570 0.015 0.000 2.454 59 I HA -0.171 3.995 4.170 -0.006 0.000 0.254 59 I C 2.608 178.739 176.117 0.022 0.000 1.156 59 I CA 1.907 63.213 61.300 0.010 0.000 1.433 59 I CB -1.498 36.496 38.000 -0.010 0.000 1.082 59 I HN 0.561 nan 8.210 nan 0.000 0.432 60 S N 0.358 116.073 115.700 0.024 0.000 2.507 60 S HA -0.019 4.447 4.470 -0.006 0.000 0.235 60 S C 1.806 176.425 174.600 0.032 0.000 0.988 60 S CA 0.511 58.726 58.200 0.025 0.000 0.944 60 S CB -0.441 62.773 63.200 0.023 0.000 0.762 60 S HN 0.479 nan 8.310 nan 0.000 0.526 61 L N 1.186 122.434 121.223 0.042 0.000 2.354 61 L HA 0.299 4.635 4.340 -0.006 0.000 0.212 61 L C 0.972 177.879 176.870 0.061 0.000 1.091 61 L CA 0.060 54.931 54.840 0.053 0.000 0.828 61 L CB 0.207 42.305 42.059 0.065 0.000 0.973 61 L HN 0.400 nan 8.230 nan 0.000 0.461 62 V N -4.724 115.223 119.914 0.056 0.000 3.093 62 V HA 0.397 4.513 4.120 -0.006 0.000 0.320 62 V C -0.032 176.092 176.094 0.050 0.000 1.093 62 V CA -0.669 61.669 62.300 0.063 0.000 1.016 62 V CB 1.881 33.741 31.823 0.062 0.000 1.096 62 V HN 0.012 nan 8.190 nan 0.000 0.452 63 D N 1.036 121.468 120.400 0.053 0.000 2.449 63 D HA 0.323 4.959 4.640 -0.006 0.000 0.210 63 D C 0.612 176.937 176.300 0.041 0.000 1.094 63 D CA 1.112 55.136 54.000 0.039 0.000 0.846 63 D CB 1.499 42.319 40.800 0.033 0.000 1.003 63 D HN 0.932 nan 8.370 nan 0.000 0.504 64 G N 0.617 109.449 108.800 0.055 0.000 2.704 64 G HA2 0.502 4.459 3.960 -0.006 0.000 0.293 64 G HA3 0.502 4.459 3.960 -0.006 0.000 0.293 64 G C -1.908 173.041 174.900 0.081 0.000 1.421 64 G CA -0.389 44.753 45.100 0.069 0.000 0.870 64 G HN 0.003 nan 8.290 nan 0.000 0.492 65 L N 1.436 122.723 121.223 0.108 0.000 2.381 65 L HA 0.767 5.103 4.340 -0.006 0.000 0.274 65 L C -1.616 175.324 176.870 0.117 0.000 0.988 65 L CA -0.906 53.987 54.840 0.088 0.000 0.824 65 L CB 1.593 43.690 42.059 0.064 0.000 1.263 65 L HN 0.530 nan 8.230 nan 0.000 0.410 66 L N 5.981 127.243 121.223 0.066 0.000 2.343 66 L HA 0.521 4.857 4.340 -0.006 0.000 0.278 66 L C -1.305 175.518 176.870 -0.078 0.000 0.996 66 L CA -0.200 54.659 54.840 0.031 0.000 0.831 66 L CB 1.546 43.650 42.059 0.074 0.000 1.232 66 L HN 0.512 nan 8.230 nan 0.000 0.413 67 L N 4.697 125.849 121.223 -0.119 0.000 2.289 67 L HA 0.578 4.914 4.340 -0.006 0.000 0.285 67 L C 0.538 177.244 176.870 -0.275 0.000 1.049 67 L CA -0.499 54.244 54.840 -0.162 0.000 0.804 67 L CB 1.659 43.654 42.059 -0.106 0.000 1.195 67 L HN 0.735 nan 8.230 nan 0.000 0.428 68 T N -0.331 114.020 114.554 -0.338 0.000 2.923 68 T HA 0.593 4.939 4.350 -0.006 0.000 0.281 68 T C 0.523 175.117 174.700 -0.177 0.000 0.995 68 T CA -0.464 61.350 62.100 -0.475 0.000 0.985 68 T CB 1.735 70.075 68.868 -0.880 0.000 1.114 68 T HN 0.574 nan 8.240 nan 0.000 0.548 69 G N -1.416 107.390 108.800 0.009 0.000 2.570 69 G HA2 0.582 4.539 3.960 -0.006 0.000 0.276 69 G HA3 0.582 4.539 3.960 -0.006 0.000 0.276 69 G C 0.366 175.328 174.900 0.104 0.000 1.346 69 G CA -0.230 44.944 45.100 0.122 0.000 1.034 69 G HN 1.550 nan 8.290 nan 0.000 0.512 70 G N -2.124 106.759 108.800 0.138 0.000 2.302 70 G HA2 0.183 4.140 3.960 -0.006 0.000 0.264 70 G HA3 0.183 4.140 3.960 -0.006 0.000 0.264 70 G C -0.538 174.436 174.900 0.123 0.000 1.335 70 G CA -0.619 44.549 45.100 0.113 0.000 0.982 70 G HN 0.751 nan 8.290 nan 0.000 0.473 71 Q N 0.332 120.207 119.800 0.125 0.000 2.479 71 Q HA 0.243 4.579 4.340 -0.006 0.000 0.267 71 Q C -0.231 175.876 176.000 0.179 0.000 1.071 71 Q CA -0.047 55.852 55.803 0.160 0.000 0.935 71 Q CB 0.351 29.195 28.738 0.176 0.000 1.295 71 Q HN 0.482 nan 8.270 nan 0.000 0.476 72 D N 0.944 121.480 120.400 0.228 0.000 2.419 72 D HA 0.036 4.672 4.640 -0.006 0.000 0.236 72 D C -0.032 176.384 176.300 0.192 0.000 1.165 72 D CA 0.443 54.568 54.000 0.209 0.000 0.882 72 D CB 0.476 41.446 40.800 0.284 0.000 1.201 72 D HN 0.306 nan 8.370 nan 0.000 0.443 73 I N 1.191 121.829 120.570 0.114 0.000 2.529 73 I HA -0.026 4.140 4.170 -0.006 0.000 0.284 73 I C 0.897 177.029 176.117 0.025 0.000 1.082 73 I CA -0.202 61.150 61.300 0.087 0.000 1.406 73 I CB 0.489 38.519 38.000 0.050 0.000 1.405 73 I HN 0.084 nan 8.210 nan 0.000 0.548 74 T N 9.205 123.711 114.554 -0.080 0.000 2.750 74 T HA -0.019 4.327 4.350 -0.006 0.000 0.277 74 T C -1.109 173.399 174.700 -0.320 0.000 0.996 74 T CA -0.655 61.208 62.100 -0.396 0.000 1.195 74 T CB 0.233 68.980 68.868 -0.202 0.000 0.963 74 T HN 0.554 nan 8.240 nan 0.000 0.516 75 P HA -0.194 nan 4.420 nan 0.000 0.215 75 P C 1.345 178.212 177.300 -0.722 0.000 1.157 75 P CA 1.244 63.906 63.100 -0.730 0.000 0.874 75 P CB 0.283 31.655 31.700 -0.546 0.000 0.790 76 Q N -0.412 119.138 119.800 -0.416 0.000 2.152 76 Q HA -0.143 4.193 4.340 -0.006 0.000 0.206 76 Q C 2.230 178.104 176.000 -0.210 0.000 0.985 76 Q CA 1.285 56.924 55.803 -0.273 0.000 0.863 76 Q CB -1.331 27.309 28.738 -0.164 0.000 0.904 76 Q HN 0.162 nan 8.270 nan 0.000 0.422 77 L N -0.588 120.544 121.223 -0.152 0.000 2.263 77 L HA -0.184 4.152 4.340 -0.006 0.000 0.216 77 L C 1.108 178.014 176.870 0.060 0.000 1.111 77 L CA 1.490 56.315 54.840 -0.024 0.000 0.773 77 L CB -0.624 41.453 42.059 0.030 0.000 0.906 77 L HN 0.436 nan 8.230 nan 0.000 0.439 78 Y N -3.540 116.711 120.300 -0.082 0.000 2.736 78 Y HA 0.614 5.160 4.550 -0.006 0.000 0.293 78 Y C 0.306 176.166 175.900 -0.067 0.000 1.062 78 Y CA -1.284 56.773 58.100 -0.073 0.000 1.247 78 Y CB -0.493 37.920 38.460 -0.080 0.000 1.200 78 Y HN -0.113 nan 8.280 nan 0.000 0.552 79 L N 0.676 121.817 121.223 -0.136 0.000 3.677 79 L HA -0.290 4.047 4.340 -0.006 0.000 0.464 79 L C -0.714 176.038 176.870 -0.196 0.000 1.278 79 L CA 1.032 55.791 54.840 -0.136 0.000 0.806 79 L CB -1.693 40.334 42.059 -0.054 0.000 1.610 79 L HN 0.633 nan 8.230 nan 0.000 0.867 80 E N -0.147 119.846 120.200 -0.344 0.000 2.343 80 E HA 0.448 4.794 4.350 -0.006 0.000 0.278 80 E C -0.438 175.994 176.600 -0.280 0.000 0.910 80 E CA -0.973 55.240 56.400 -0.313 0.000 0.757 80 E CB 2.165 31.608 29.700 -0.427 0.000 1.218 80 E HN 0.103 nan 8.360 nan 0.000 0.435 81 E N 2.269 122.373 120.200 -0.160 0.000 2.345 81 E HA 0.251 4.597 4.350 -0.006 0.000 0.259 81 E C -2.192 174.353 176.600 -0.092 0.000 1.117 81 E CA -1.805 54.530 56.400 -0.108 0.000 0.913 81 E CB 0.488 30.157 29.700 -0.052 0.000 1.057 81 E HN 0.260 nan 8.360 nan 0.000 0.432 82 P HA 0.017 nan 4.420 nan 0.000 0.276 82 P C -0.379 176.955 177.300 0.057 0.000 1.253 82 P CA -0.117 63.005 63.100 0.036 0.000 0.766 82 P CB 0.521 32.312 31.700 0.153 0.000 0.845 83 S N 2.415 118.155 115.700 0.068 0.000 2.617 83 S HA 0.095 4.562 4.470 -0.006 0.000 0.269 83 S C 1.097 175.756 174.600 0.098 0.000 1.292 83 S CA -0.677 57.569 58.200 0.077 0.000 1.010 83 S CB 0.672 63.925 63.200 0.089 0.000 0.944 83 S HN 0.572 nan 8.310 nan 0.000 0.536 84 Q N 0.069 119.919 119.800 0.083 0.000 2.307 84 Q HA 0.105 4.441 4.340 -0.006 0.000 0.216 84 Q C -0.138 175.917 176.000 0.092 0.000 0.931 84 Q CA 0.306 56.157 55.803 0.081 0.000 0.953 84 Q CB -0.308 28.466 28.738 0.059 0.000 1.006 84 Q HN 0.775 nan 8.270 nan 0.000 0.472 85 E N 0.235 120.509 120.200 0.123 0.000 2.572 85 E HA 0.206 4.552 4.350 -0.006 0.000 0.220 85 E C 0.345 177.074 176.600 0.215 0.000 0.945 85 E CA -0.349 56.139 56.400 0.147 0.000 1.070 85 E CB 0.843 30.640 29.700 0.161 0.000 1.090 85 E HN 0.411 nan 8.360 nan 0.000 0.506 86 I N 1.515 122.218 120.570 0.222 0.000 2.638 86 I HA 0.179 4.345 4.170 -0.006 0.000 0.286 86 I C 0.790 177.061 176.117 0.258 0.000 1.088 86 I CA -0.008 61.474 61.300 0.302 0.000 1.397 86 I CB 0.954 39.126 38.000 0.287 0.000 1.414 86 I HN -0.028 nan 8.210 nan 0.000 0.566 87 G N 4.377 113.363 108.800 0.309 0.000 2.574 87 G HA2 0.595 4.551 3.960 -0.006 0.000 0.248 87 G HA3 0.595 4.551 3.960 -0.006 0.000 0.248 87 G C -0.502 174.505 174.900 0.180 0.000 1.422 87 G CA -0.145 45.055 45.100 0.167 0.000 1.051 87 G HN 0.845 nan 8.290 nan 0.000 0.560 88 A N -1.435 121.442 122.820 0.095 0.000 2.313 88 A HA 0.710 5.027 4.320 -0.006 0.000 0.261 88 A C -0.820 176.860 177.584 0.159 0.000 1.090 88 A CA -0.007 52.025 52.037 -0.008 0.000 0.807 88 A CB 0.062 19.049 19.000 -0.022 0.000 1.055 88 A HN 1.474 nan 8.150 nan 0.000 0.492 89 Y N -3.416 116.965 120.300 0.135 0.000 2.565 89 Y HA 0.576 5.123 4.550 -0.006 0.000 0.330 89 Y C -1.448 174.591 175.900 0.232 0.000 1.150 89 Y CA -1.778 56.417 58.100 0.159 0.000 1.055 89 Y CB 0.788 39.323 38.460 0.124 0.000 1.337 89 Y HN 0.580 nan 8.280 nan 0.000 0.457 90 F N 5.326 125.416 119.950 0.233 0.000 2.434 90 F HA 0.518 5.041 4.527 -0.006 0.000 0.367 90 F C -2.058 173.836 175.800 0.158 0.000 1.093 90 F CA -2.397 55.689 58.000 0.144 0.000 1.085 90 F CB 2.040 41.084 39.000 0.074 0.000 1.322 90 F HN 0.315 nan 8.300 nan 0.000 0.452 91 P HA -0.204 nan 4.420 nan 0.000 0.218 91 P C -1.588 175.577 177.300 -0.226 0.000 1.154 91 P CA 1.910 64.936 63.100 -0.123 0.000 0.872 91 P CB -0.689 30.948 31.700 -0.104 0.000 0.790 92 P HA -0.150 nan 4.420 nan 0.000 0.218 92 P C 1.639 178.905 177.300 -0.057 0.000 1.148 92 P CA 1.329 64.232 63.100 -0.328 0.000 0.822 92 P CB -0.300 31.076 31.700 -0.541 0.000 0.784 93 R N 0.036 120.561 120.500 0.043 0.000 2.062 93 R HA -0.099 4.237 4.340 -0.006 0.000 0.229 93 R C 1.600 177.984 176.300 0.139 0.000 1.128 93 R CA 1.559 57.773 56.100 0.190 0.000 0.960 93 R CB -0.884 29.584 30.300 0.279 0.000 0.855 93 R HN 0.158 nan 8.270 nan 0.000 0.432 94 D N 0.071 120.523 120.400 0.087 0.000 2.104 94 D HA -0.120 4.516 4.640 -0.006 0.000 0.194 94 D C 1.898 178.221 176.300 0.040 0.000 0.994 94 D CA 1.371 55.403 54.000 0.053 0.000 0.830 94 D CB -0.162 40.659 40.800 0.036 0.000 0.959 94 D HN 0.121 nan 8.370 nan 0.000 0.452 95 S N 0.097 115.820 115.700 0.037 0.000 2.353 95 S HA -0.205 4.261 4.470 -0.006 0.000 0.222 95 S C 1.891 176.540 174.600 0.081 0.000 1.035 95 S CA 0.831 59.055 58.200 0.039 0.000 1.025 95 S CB -0.545 62.672 63.200 0.028 0.000 0.902 95 S HN 0.297 nan 8.310 nan 0.000 0.440 96 Y N 2.389 122.682 120.300 -0.013 0.000 2.128 96 Y HA -0.168 4.378 4.550 -0.007 0.000 0.284 96 Y C 2.248 178.145 175.900 -0.004 0.000 1.154 96 Y CA 1.641 59.739 58.100 -0.003 0.000 1.149 96 Y CB -0.475 37.991 38.460 0.010 0.000 0.976 96 Y HN 0.339 nan 8.280 nan 0.000 0.505 97 E N -0.577 119.610 120.200 -0.021 0.000 2.106 97 E HA -0.193 4.153 4.350 -0.006 0.000 0.192 97 E C 2.163 178.687 176.600 -0.127 0.000 0.984 97 E CA 1.081 57.413 56.400 -0.112 0.000 0.806 97 E CB -0.114 29.568 29.700 -0.029 0.000 0.750 97 E HN 0.392 nan 8.360 nan 0.000 0.458 98 I N 1.510 122.034 120.570 -0.077 0.000 2.076 98 I HA -0.287 3.879 4.170 -0.006 0.000 0.237 98 I C 2.625 178.684 176.117 -0.096 0.000 1.059 98 I CA 1.449 62.706 61.300 -0.071 0.000 1.317 98 I CB -1.529 36.447 38.000 -0.039 0.000 1.037 98 I HN 0.032 nan 8.210 nan 0.000 0.398 99 A N 0.518 123.276 122.820 -0.104 0.000 1.948 99 A HA -0.225 4.091 4.320 -0.006 0.000 0.220 99 A C 2.293 179.775 177.584 -0.169 0.000 1.177 99 A CA 1.524 53.493 52.037 -0.114 0.000 0.636 99 A CB -0.884 18.060 19.000 -0.093 0.000 0.815 99 A HN 0.346 nan 8.150 nan 0.000 0.449 100 L N 0.048 121.105 121.223 -0.277 0.000 2.012 100 L HA -0.179 4.157 4.340 -0.006 0.000 0.210 100 L C 2.855 179.634 176.870 -0.151 0.000 1.073 100 L CA 2.321 56.991 54.840 -0.282 0.000 0.748 100 L CB -0.799 41.030 42.059 -0.382 0.000 0.891 100 L HN 0.458 nan 8.230 nan 0.000 0.431 101 V N -2.949 116.890 119.914 -0.125 0.000 2.427 101 V HA -0.184 3.932 4.120 -0.006 0.000 0.248 101 V C 2.692 178.742 176.094 -0.072 0.000 1.051 101 V CA 1.091 63.338 62.300 -0.089 0.000 1.048 101 V CB -0.685 31.078 31.823 -0.100 0.000 0.666 101 V HN 0.312 nan 8.190 nan 0.000 0.456 102 R N 1.445 121.901 120.500 -0.073 0.000 2.073 102 R HA 0.050 4.386 4.340 -0.006 0.000 0.234 102 R C 2.554 178.827 176.300 -0.046 0.000 1.134 102 R CA 1.919 57.986 56.100 -0.054 0.000 0.952 102 R CB -1.628 28.642 30.300 -0.049 0.000 0.850 102 R HN 0.650 nan 8.270 nan 0.000 0.433 103 A N 0.717 123.504 122.820 -0.054 0.000 2.015 103 A HA -0.001 4.315 4.320 -0.006 0.000 0.219 103 A C 2.281 179.849 177.584 -0.027 0.000 1.163 103 A CA 1.651 53.664 52.037 -0.040 0.000 0.646 103 A CB -0.389 18.582 19.000 -0.048 0.000 0.806 103 A HN 0.347 nan 8.150 nan 0.000 0.448 104 A N -0.369 122.433 122.820 -0.030 0.000 1.898 104 A HA 0.121 4.437 4.320 -0.006 0.000 0.214 104 A C 2.121 179.707 177.584 0.003 0.000 1.183 104 A CA 1.146 53.179 52.037 -0.006 0.000 0.622 104 A CB -0.461 18.539 19.000 -0.001 0.000 0.824 104 A HN 0.434 nan 8.150 nan 0.000 0.444 105 L N -0.532 120.682 121.223 -0.014 0.000 2.027 105 L HA -0.187 4.149 4.340 -0.006 0.000 0.206 105 L C 2.427 179.290 176.870 -0.011 0.000 1.074 105 L CA 1.806 56.637 54.840 -0.015 0.000 0.745 105 L CB -0.500 41.536 42.059 -0.038 0.000 0.898 105 L HN 0.408 nan 8.230 nan 0.000 0.433 106 D N 0.060 120.450 120.400 -0.016 0.000 2.144 106 D HA -0.169 4.467 4.640 -0.006 0.000 0.199 106 D C 1.982 178.279 176.300 -0.004 0.000 0.984 106 D CA 1.285 55.278 54.000 -0.013 0.000 0.834 106 D CB 0.167 40.958 40.800 -0.015 0.000 0.955 106 D HN 0.253 nan 8.370 nan 0.000 0.465 107 A N -0.871 121.949 122.820 0.000 0.000 2.206 107 A HA 0.390 4.706 4.320 -0.006 0.000 0.211 107 A C 1.877 179.470 177.584 0.015 0.000 1.158 107 A CA 1.094 53.136 52.037 0.007 0.000 0.761 107 A CB -0.576 18.429 19.000 0.009 0.000 0.801 107 A HN 0.459 nan 8.150 nan 0.000 0.473 108 G N -0.475 108.337 108.800 0.019 0.000 2.153 108 G HA2 -0.288 3.668 3.960 -0.006 0.000 0.252 108 G HA3 -0.288 3.668 3.960 -0.006 0.000 0.252 108 G C 0.147 175.079 174.900 0.053 0.000 0.994 108 G CA 0.702 45.822 45.100 0.033 0.000 0.698 108 G HN 0.614 nan 8.290 nan 0.000 0.521 109 K N 1.357 121.790 120.400 0.054 0.000 2.144 109 K HA 0.435 4.751 4.320 -0.006 0.000 0.270 109 K C -1.965 174.708 176.600 0.123 0.000 1.005 109 K CA -1.679 54.650 56.287 0.070 0.000 0.932 109 K CB 1.283 33.815 32.500 0.053 0.000 1.021 109 K HN 0.103 nan 8.250 nan 0.000 0.462 110 P HA 0.074 nan 4.420 nan 0.000 0.269 110 P C -0.682 176.810 177.300 0.319 0.000 1.209 110 P CA 0.359 63.628 63.100 0.282 0.000 0.776 110 P CB 0.659 32.440 31.700 0.135 0.000 0.876 111 I N 2.779 123.642 120.570 0.487 0.000 2.582 111 I HA 0.368 4.534 4.170 -0.006 0.000 0.292 111 I C -0.700 175.775 176.117 0.597 0.000 1.066 111 I CA -0.835 60.734 61.300 0.448 0.000 1.053 111 I CB 2.021 40.232 38.000 0.351 0.000 1.241 111 I HN 0.206 nan 8.210 nan 0.000 0.421 112 F N 6.279 126.375 119.950 0.245 0.000 2.496 112 F HA 0.770 5.293 4.527 -0.007 0.000 0.341 112 F C -0.612 175.198 175.800 0.016 0.000 1.134 112 F CA -1.372 56.682 58.000 0.089 0.000 0.968 112 F CB 1.292 40.330 39.000 0.063 0.000 1.205 112 F HN 0.439 nan 8.300 nan 0.000 0.436 113 A N 7.353 130.188 122.820 0.025 0.000 2.317 113 A HA 0.817 5.133 4.320 -0.006 0.000 0.327 113 A C -1.045 176.278 177.584 -0.436 0.000 1.178 113 A CA -0.583 51.351 52.037 -0.172 0.000 0.817 113 A CB 0.681 19.712 19.000 0.051 0.000 1.189 113 A HN 0.681 nan 8.150 nan 0.000 0.489 114 I N 2.054 122.352 120.570 -0.453 0.000 2.433 114 I HA 0.341 4.507 4.170 -0.006 0.000 0.292 114 I C 0.939 176.824 176.117 -0.386 0.000 1.001 114 I CA -0.343 60.665 61.300 -0.488 0.000 1.119 114 I CB 1.395 39.152 38.000 -0.405 0.000 1.289 114 I HN 1.112 nan 8.210 nan 0.000 0.438 115 C N 4.506 123.536 119.300 -0.451 0.000 5.589 115 C HA -0.362 4.094 4.460 -0.006 0.000 0.312 115 C C 2.914 177.768 174.990 -0.228 0.000 2.311 115 C CA 1.989 60.789 59.018 -0.363 0.000 2.092 115 C CB -1.277 26.215 27.740 -0.413 0.000 3.233 115 C HN 1.076 nan 8.230 nan 0.000 0.428 116 R N 1.802 122.224 120.500 -0.130 0.000 2.139 116 R HA 0.011 4.347 4.340 -0.006 0.000 0.243 116 R C 1.260 177.494 176.300 -0.110 0.000 1.145 116 R CA 2.039 58.091 56.100 -0.080 0.000 0.976 116 R CB -1.151 29.143 30.300 -0.010 0.000 0.866 116 R HN 0.983 nan 8.270 nan 0.000 0.449 120 L N 1.181 122.327 121.223 -0.130 0.000 2.005 120 L HA -0.078 4.258 4.340 -0.006 0.000 0.207 120 L C 2.063 178.850 176.870 -0.139 0.000 1.072 120 L CA 1.397 56.172 54.840 -0.108 0.000 0.744 120 L CB -0.176 41.838 42.059 -0.075 0.000 0.895 120 L HN 0.077 nan 8.230 nan 0.000 0.433 121 V N 0.490 120.303 119.914 -0.168 0.000 2.324 121 V HA -0.388 3.728 4.120 -0.006 0.000 0.250 121 V C 2.437 178.349 176.094 -0.304 0.000 1.060 121 V CA 2.339 64.495 62.300 -0.242 0.000 1.042 121 V CB -0.990 30.630 31.823 -0.339 0.000 0.650 121 V HN 0.643 nan 8.190 nan 0.000 0.450 122 N N -0.010 118.486 118.700 -0.340 0.000 2.069 122 N HA -0.164 4.572 4.740 -0.006 0.000 0.191 122 N C 1.783 177.168 175.510 -0.210 0.000 1.031 122 N CA 1.863 54.702 53.050 -0.353 0.000 0.852 122 N CB 0.002 38.306 38.487 -0.304 0.000 1.018 122 N HN 0.359 nan 8.380 nan 0.000 0.423 123 V N 1.490 121.297 119.914 -0.179 0.000 2.427 123 V HA -0.137 3.979 4.120 -0.006 0.000 0.248 123 V C 2.442 178.500 176.094 -0.060 0.000 1.051 123 V CA 1.650 63.882 62.300 -0.113 0.000 1.048 123 V CB -0.818 30.948 31.823 -0.095 0.000 0.666 123 V HN 0.389 nan 8.190 nan 0.000 0.456 124 A N -0.710 122.065 122.820 -0.075 0.000 2.125 124 A HA -0.051 4.265 4.320 -0.006 0.000 0.219 124 A C 1.677 179.245 177.584 -0.025 0.000 1.156 124 A CA 1.399 53.406 52.037 -0.050 0.000 0.671 124 A CB -0.264 18.694 19.000 -0.070 0.000 0.794 124 A HN 0.477 nan 8.150 nan 0.000 0.459 125 L N -1.728 119.486 121.223 -0.014 0.000 3.110 125 L HA 0.427 4.763 4.340 -0.006 0.000 0.266 125 L C 1.308 178.202 176.870 0.039 0.000 1.257 125 L CA 0.956 55.823 54.840 0.044 0.000 1.038 125 L CB 0.570 42.737 42.059 0.180 0.000 1.395 125 L HN 0.465 nan 8.230 nan 0.000 0.566 126 G N -1.581 107.224 108.800 0.008 0.000 2.195 126 G HA2 -0.219 3.737 3.960 -0.006 0.000 0.224 126 G HA3 -0.219 3.737 3.960 -0.006 0.000 0.224 126 G C 0.746 175.641 174.900 -0.008 0.000 0.990 126 G CA -0.228 44.877 45.100 0.009 0.000 0.639 126 G HN 0.620 nan 8.290 nan 0.000 0.514 127 G N -0.794 107.980 108.800 -0.043 0.000 2.651 127 G HA2 0.555 4.512 3.960 -0.006 0.000 0.260 127 G HA3 0.555 4.512 3.960 -0.006 0.000 0.260 127 G C -0.124 174.701 174.900 -0.125 0.000 1.216 127 G CA 0.966 46.014 45.100 -0.087 0.000 0.913 127 G HN 0.639 nan 8.290 nan 0.000 0.535 128 T N -0.587 113.857 114.554 -0.184 0.000 2.906 128 T HA 0.611 4.958 4.350 -0.006 0.000 0.295 128 T C -0.343 174.091 174.700 -0.443 0.000 1.075 128 T CA -0.291 61.639 62.100 -0.284 0.000 1.005 128 T CB 1.376 70.186 68.868 -0.097 0.000 1.136 128 T HN 0.358 nan 8.240 nan 0.000 0.498 129 L N 0.670 121.459 121.223 -0.722 0.000 2.283 129 L HA 0.605 4.941 4.340 -0.006 0.000 0.259 129 L C -1.240 175.515 176.870 -0.192 0.000 1.027 129 L CA -1.257 53.312 54.840 -0.452 0.000 0.828 129 L CB 1.466 43.177 42.059 -0.580 0.000 1.380 129 L HN 0.613 nan 8.230 nan 0.000 0.425 130 Y N 0.387 120.688 120.300 0.002 0.000 2.327 130 Y HA 0.146 4.692 4.550 -0.006 0.000 0.336 130 Y C 1.165 177.120 175.900 0.092 0.000 1.035 130 Y CA 0.040 58.198 58.100 0.096 0.000 1.165 130 Y CB 1.445 40.011 38.460 0.177 0.000 1.181 130 Y HN 0.544 nan 8.280 nan 0.000 0.494 131 Q N 1.293 121.250 119.800 0.262 0.000 2.364 131 Q HA -0.077 4.259 4.340 -0.006 0.000 0.207 131 Q C -0.385 175.701 176.000 0.144 0.000 0.970 131 Q CA 1.103 57.024 55.803 0.197 0.000 0.888 131 Q CB 0.310 29.167 28.738 0.198 0.000 0.951 131 Q HN 0.688 nan 8.270 nan 0.000 0.469 132 D N -2.604 117.921 120.400 0.209 0.000 2.720 132 D HA 0.063 4.699 4.640 -0.006 0.000 0.239 132 D C 0.526 176.992 176.300 0.276 0.000 1.218 132 D CA -0.473 53.661 54.000 0.222 0.000 0.748 132 D CB 0.656 41.635 40.800 0.298 0.000 1.387 132 D HN -0.058 nan 8.370 nan 0.000 0.438 133 I N 0.555 121.318 120.570 0.321 0.000 2.145 133 I HA -0.222 3.945 4.170 -0.006 0.000 0.244 133 I C 2.062 178.259 176.117 0.132 0.000 1.075 133 I CA 1.610 63.102 61.300 0.319 0.000 1.332 133 I CB -1.112 37.071 38.000 0.305 0.000 1.033 133 I HN 0.388 nan 8.210 nan 0.000 0.410 134 S N 0.820 116.604 115.700 0.140 0.000 2.440 134 S HA -0.266 4.200 4.470 -0.006 0.000 0.240 134 S C 1.857 176.506 174.600 0.081 0.000 1.014 134 S CA 1.462 59.718 58.200 0.094 0.000 0.980 134 S CB -0.698 62.562 63.200 0.100 0.000 0.775 134 S HN 0.646 nan 8.310 nan 0.000 0.499 135 Q N 1.031 120.902 119.800 0.118 0.000 2.444 135 Q HA 0.214 4.550 4.340 -0.006 0.000 0.206 135 Q C 0.488 176.569 176.000 0.135 0.000 0.948 135 Q CA 0.241 56.138 55.803 0.157 0.000 0.946 135 Q CB 0.308 29.197 28.738 0.252 0.000 1.027 135 Q HN 0.742 nan 8.270 nan 0.000 0.513 136 V N -1.285 118.575 119.914 -0.090 0.000 2.583 136 V HA 0.098 4.214 4.120 -0.006 0.000 0.287 136 V C 0.750 176.786 176.094 -0.096 0.000 1.051 136 V CA -0.559 61.560 62.300 -0.302 0.000 1.010 136 V CB 1.428 32.849 31.823 -0.671 0.000 0.988 136 V HN 0.029 nan 8.190 nan 0.000 0.478 137 E N 2.809 122.996 120.200 -0.023 0.000 2.114 137 E HA -0.110 4.237 4.350 -0.006 0.000 0.199 137 E C 1.082 177.665 176.600 -0.027 0.000 1.008 137 E CA 2.086 58.488 56.400 0.003 0.000 0.810 137 E CB -0.440 29.276 29.700 0.026 0.000 0.739 137 E HN 1.087 nan 8.360 nan 0.000 0.456 138 T N -1.197 113.318 114.554 -0.065 0.000 2.856 138 T HA 0.542 4.888 4.350 -0.006 0.000 0.283 138 T C -0.360 174.293 174.700 -0.078 0.000 1.008 138 T CA -1.264 60.801 62.100 -0.058 0.000 0.997 138 T CB 1.629 70.464 68.868 -0.054 0.000 0.992 138 T HN -0.293 nan 8.240 nan 0.000 0.454 139 K N 2.001 122.373 120.400 -0.046 0.000 2.466 139 K HA 0.439 4.755 4.320 -0.006 0.000 0.278 139 K C 0.548 177.119 176.600 -0.049 0.000 1.048 139 K CA 0.130 56.395 56.287 -0.037 0.000 1.088 139 K CB -0.177 32.316 32.500 -0.012 0.000 0.884 139 K HN 0.844 nan 8.250 nan 0.000 0.478 140 A N 3.734 126.521 122.820 -0.055 0.000 2.246 140 A HA 0.510 4.826 4.320 -0.006 0.000 0.291 140 A C -0.083 177.531 177.584 0.049 0.000 1.103 140 A CA -0.723 51.291 52.037 -0.039 0.000 0.844 140 A CB 0.368 19.297 19.000 -0.117 0.000 1.136 140 A HN 0.627 nan 8.150 nan 0.000 0.500 141 L N -0.302 120.973 121.223 0.088 0.000 2.490 141 L HA 0.278 4.614 4.340 -0.006 0.000 0.245 141 L C 0.954 177.861 176.870 0.062 0.000 1.185 141 L CA -0.405 54.458 54.840 0.039 0.000 0.813 141 L CB 0.396 42.439 42.059 -0.026 0.000 1.233 141 L HN 0.876 nan 8.230 nan 0.000 0.489 142 Q N -0.063 119.733 119.800 -0.007 0.000 2.313 142 Q HA -0.001 4.335 4.340 -0.006 0.000 0.266 142 Q C -0.118 175.816 176.000 -0.111 0.000 0.989 142 Q CA 0.164 55.969 55.803 0.002 0.000 0.890 142 Q CB 0.501 29.234 28.738 -0.008 0.000 1.200 142 Q HN 0.499 nan 8.270 nan 0.000 0.396 143 H N 3.642 122.753 119.070 0.068 0.000 3.058 143 H HA 0.139 4.691 4.556 -0.006 0.000 0.266 143 H C -0.720 174.494 175.328 -0.190 0.000 1.135 143 H CA -0.001 56.007 56.048 -0.066 0.000 1.174 143 H CB 1.060 30.631 29.762 -0.319 0.000 1.581 143 H HN 0.432 nan 8.280 nan 0.000 0.553 144 L N 3.692 124.912 121.223 -0.005 0.000 2.506 144 L HA 0.209 4.545 4.340 -0.006 0.000 0.247 144 L C 0.534 177.406 176.870 0.002 0.000 1.141 144 L CA -0.563 54.281 54.840 0.007 0.000 0.973 144 L CB 0.568 42.640 42.059 0.021 0.000 1.319 144 L HN 0.130 nan 8.230 nan 0.000 0.455 145 Q N 1.642 121.436 119.800 -0.011 0.000 2.432 145 Q HA 0.102 4.438 4.340 -0.006 0.000 0.264 145 Q C -0.175 175.814 176.000 -0.019 0.000 1.035 145 Q CA 0.220 56.006 55.803 -0.029 0.000 0.908 145 Q CB 0.824 29.528 28.738 -0.057 0.000 1.280 145 Q HN 0.582 nan 8.270 nan 0.000 0.455 146 R N 1.307 121.795 120.500 -0.021 0.000 2.397 146 R HA 0.229 4.565 4.340 -0.006 0.000 0.241 146 R C -0.349 175.938 176.300 -0.022 0.000 0.914 146 R CA -0.198 55.891 56.100 -0.018 0.000 1.071 146 R CB 0.916 31.208 30.300 -0.014 0.000 1.116 146 R HN 0.434 nan 8.270 nan 0.000 0.524 147 V N 3.457 123.354 119.914 -0.028 0.000 2.686 147 V HA -0.045 4.071 4.120 -0.006 0.000 0.295 147 V C 0.337 176.414 176.094 -0.029 0.000 1.055 147 V CA -0.722 61.559 62.300 -0.030 0.000 1.050 147 V CB 0.950 32.750 31.823 -0.039 0.000 0.984 147 V HN 0.327 nan 8.190 nan 0.000 0.482 148 D N 4.116 124.500 120.400 -0.027 0.000 2.493 148 D HA -0.072 4.564 4.640 -0.006 0.000 0.240 148 D C 0.962 177.247 176.300 -0.026 0.000 1.142 148 D CA -0.047 53.937 54.000 -0.027 0.000 0.872 148 D CB 0.838 41.621 40.800 -0.027 0.000 1.173 148 D HN 0.723 nan 8.370 nan 0.000 0.467 149 E N 2.439 122.623 120.200 -0.026 0.000 2.271 149 E HA -0.343 4.004 4.350 -0.006 0.000 0.209 149 E C 1.653 178.253 176.600 0.001 0.000 1.046 149 E CA 1.592 57.980 56.400 -0.020 0.000 0.840 149 E CB -0.206 29.468 29.700 -0.044 0.000 0.738 149 E HN 0.672 nan 8.360 nan 0.000 0.470 150 Q N 0.030 119.822 119.800 -0.012 0.000 2.224 150 Q HA -0.003 4.333 4.340 -0.006 0.000 0.203 150 Q C 0.588 176.586 176.000 -0.004 0.000 0.970 150 Q CA 0.482 56.279 55.803 -0.009 0.000 0.865 150 Q CB 0.100 28.817 28.738 -0.035 0.000 0.922 150 Q HN 0.280 nan 8.270 nan 0.000 0.445 151 L N -0.120 121.093 121.223 -0.016 0.000 2.360 151 L HA 0.417 4.753 4.340 -0.006 0.000 0.271 151 L C 0.613 177.459 176.870 -0.039 0.000 1.057 151 L CA -0.991 53.832 54.840 -0.027 0.000 0.803 151 L CB 0.980 43.018 42.059 -0.034 0.000 1.207 151 L HN -0.010 nan 8.230 nan 0.000 0.445 152 G N -0.017 108.746 108.800 -0.060 0.000 2.467 152 G HA2 0.338 4.294 3.960 -0.006 0.000 0.257 152 G HA3 0.338 4.294 3.960 -0.006 0.000 0.257 152 G C 0.596 175.432 174.900 -0.107 0.000 1.227 152 G CA 0.160 45.199 45.100 -0.100 0.000 0.835 152 G HN 0.791 nan 8.290 nan 0.000 0.556 153 S N 0.264 115.862 115.700 -0.170 0.000 2.731 153 S HA 0.160 4.626 4.470 -0.006 0.000 0.244 153 S C 0.546 175.090 174.600 -0.094 0.000 1.084 153 S CA 0.398 58.507 58.200 -0.152 0.000 0.877 153 S CB 0.045 63.128 63.200 -0.195 0.000 0.798 153 S HN 0.918 nan 8.310 nan 0.000 0.496 154 H N 1.183 120.218 119.070 -0.058 0.000 2.621 154 H HA 0.753 5.306 4.556 -0.005 0.000 0.360 154 H C -0.988 174.301 175.328 -0.066 0.000 1.163 154 H CA -0.926 55.082 56.048 -0.066 0.000 1.194 154 H CB 0.119 29.824 29.762 -0.095 0.000 1.649 154 H HN -0.066 nan 8.280 nan 0.000 0.532 155 T N 3.456 118.082 114.554 0.121 0.000 2.869 155 T HA 0.428 4.774 4.350 -0.006 0.000 0.295 155 T C 0.672 175.371 174.700 -0.002 0.000 0.987 155 T CA -0.534 61.587 62.100 0.034 0.000 1.109 155 T CB -0.114 68.755 68.868 0.003 0.000 0.932 155 T HN 0.663 nan 8.240 nan 0.000 0.518 156 I N -0.540 120.017 120.570 -0.021 0.000 2.530 156 I HA 0.618 4.784 4.170 -0.006 0.000 0.297 156 I C -0.828 175.286 176.117 -0.005 0.000 1.011 156 I CA -1.064 60.222 61.300 -0.023 0.000 1.107 156 I CB 1.940 39.925 38.000 -0.025 0.000 1.285 156 I HN 0.297 nan 8.210 nan 0.000 0.436 157 D N 6.622 127.030 120.400 0.012 0.000 2.198 157 D HA 0.548 5.184 4.640 -0.006 0.000 0.245 157 D C -0.398 175.928 176.300 0.042 0.000 1.079 157 D CA 0.052 54.064 54.000 0.020 0.000 0.854 157 D CB 2.643 43.452 40.800 0.015 0.000 1.148 157 D HN 0.453 nan 8.370 nan 0.000 0.456 158 I N 1.421 122.018 120.570 0.046 0.000 2.530 158 I HA 0.083 4.249 4.170 -0.006 0.000 0.297 158 I C 0.544 176.688 176.117 0.045 0.000 1.011 158 I CA -0.915 60.423 61.300 0.063 0.000 1.107 158 I CB 2.064 40.115 38.000 0.086 0.000 1.285 158 I HN 0.024 nan 8.210 nan 0.000 0.436 159 E N 6.688 126.913 120.200 0.042 0.000 2.299 159 E HA 0.117 4.464 4.350 -0.006 0.000 0.272 159 E C -1.838 174.776 176.600 0.023 0.000 1.043 159 E CA -1.895 54.521 56.400 0.027 0.000 0.895 159 E CB 1.226 30.939 29.700 0.022 0.000 1.011 159 E HN 0.264 nan 8.360 nan 0.000 0.432 160 P HA -0.117 nan 4.420 nan 0.000 0.219 160 P C 1.158 178.462 177.300 0.006 0.000 1.146 160 P CA 1.218 64.325 63.100 0.012 0.000 0.808 160 P CB 0.322 32.028 31.700 0.010 0.000 0.779 161 T N -1.710 112.847 114.554 0.004 0.000 3.067 161 T HA 0.033 4.379 4.350 -0.006 0.000 0.257 161 T C 0.925 175.622 174.700 -0.005 0.000 1.105 161 T CA 0.263 62.362 62.100 -0.001 0.000 1.104 161 T CB -0.726 68.141 68.868 -0.000 0.000 0.925 161 T HN 0.177 nan 8.240 nan 0.000 0.498 162 S N 0.733 116.431 115.700 -0.003 0.000 2.587 162 S HA 0.138 4.604 4.470 -0.006 0.000 0.260 162 S C 1.180 175.769 174.600 -0.020 0.000 1.353 162 S CA -0.508 57.684 58.200 -0.014 0.000 0.995 162 S CB 0.592 63.789 63.200 -0.004 0.000 0.912 162 S HN 0.279 nan 8.310 nan 0.000 0.568 163 E N -0.051 120.125 120.200 -0.039 0.000 2.107 163 E HA -0.072 4.274 4.350 -0.006 0.000 0.191 163 E C 1.797 178.411 176.600 0.024 0.000 0.982 163 E CA 0.658 57.050 56.400 -0.013 0.000 0.809 163 E CB -0.432 29.220 29.700 -0.080 0.000 0.756 163 E HN 0.684 nan 8.360 nan 0.000 0.459 164 L N 0.973 122.198 121.223 0.002 0.000 2.127 164 L HA -0.104 4.232 4.340 -0.006 0.000 0.211 164 L C 2.137 179.044 176.870 0.062 0.000 1.089 164 L CA 1.861 56.728 54.840 0.043 0.000 0.757 164 L CB -0.586 41.508 42.059 0.059 0.000 0.899 164 L HN 0.015 nan 8.230 nan 0.000 0.434 165 A N -0.760 122.078 122.820 0.031 0.000 2.019 165 A HA -0.224 4.092 4.320 -0.006 0.000 0.219 165 A C 2.253 179.819 177.584 -0.029 0.000 1.164 165 A CA 1.744 53.796 52.037 0.025 0.000 0.644 165 A CB -0.513 18.493 19.000 0.011 0.000 0.805 165 A HN 0.544 nan 8.150 nan 0.000 0.449 166 K N -1.419 118.897 120.400 -0.140 0.000 2.283 166 K HA -0.118 4.198 4.320 -0.006 0.000 0.202 166 K C 1.017 177.337 176.600 -0.467 0.000 1.048 166 K CA 1.585 57.668 56.287 -0.340 0.000 0.948 166 K CB -0.164 32.024 32.500 -0.520 0.000 0.742 166 K HN 0.800 nan 8.250 nan 0.000 0.458 167 H N -2.457 116.644 119.070 0.051 0.000 3.241 167 H HA 0.202 4.754 4.556 -0.006 0.000 0.260 167 H C -0.389 175.138 175.328 0.332 0.000 1.084 167 H CA -0.241 55.871 56.048 0.107 0.000 1.203 167 H CB 0.595 30.358 29.762 0.003 0.000 1.524 167 H HN -0.026 nan 8.280 nan 0.000 0.521 168 H N 1.007 120.168 119.070 0.152 0.000 2.667 168 H HA 0.292 4.845 4.556 -0.006 0.000 0.353 168 H C -2.552 172.807 175.328 0.051 0.000 1.072 168 H CA -3.088 53.022 56.048 0.104 0.000 1.214 168 H CB 1.735 31.567 29.762 0.118 0.000 1.600 168 H HN 0.096 nan 8.280 nan 0.000 0.527 169 P HA 0.069 nan 4.420 nan 0.000 0.281 169 P C 0.080 177.405 177.300 0.042 0.000 1.249 169 P CA -0.592 62.543 63.100 0.059 0.000 0.810 169 P CB 1.408 33.123 31.700 0.026 0.000 1.008 170 N N 2.504 121.223 118.700 0.033 0.000 2.407 170 N HA -0.071 4.665 4.740 -0.006 0.000 0.250 170 N C 0.415 175.926 175.510 0.000 0.000 1.236 170 N CA 0.774 53.837 53.050 0.022 0.000 0.879 170 N CB -0.239 38.259 38.487 0.018 0.000 1.088 170 N HN 0.281 nan 8.380 nan 0.000 0.450 171 K N -0.849 119.546 120.400 -0.008 0.000 3.423 171 K HA -0.226 4.090 4.320 -0.006 0.000 0.306 171 K C -0.431 176.140 176.600 -0.048 0.000 1.331 171 K CA 0.485 56.759 56.287 -0.022 0.000 0.905 171 K CB -1.832 30.658 32.500 -0.016 0.000 1.332 171 K HN 0.792 nan 8.250 nan 0.000 0.473 172 K N 1.241 121.596 120.400 -0.074 0.000 2.436 172 K HA 0.185 4.502 4.320 -0.006 0.000 0.275 172 K C 0.178 176.685 176.600 -0.155 0.000 0.999 172 K CA -0.144 56.059 56.287 -0.140 0.000 0.980 172 K CB 0.406 32.767 32.500 -0.233 0.000 0.919 172 K HN 0.133 nan 8.250 nan 0.000 0.484 173 L N 4.408 125.540 121.223 -0.151 0.000 2.305 173 L HA 0.308 4.644 4.340 -0.006 0.000 0.281 173 L C -0.414 176.324 176.870 -0.219 0.000 1.085 173 L CA -0.573 54.190 54.840 -0.128 0.000 0.813 173 L CB 1.485 43.489 42.059 -0.092 0.000 1.157 173 L HN 0.440 nan 8.230 nan 0.000 0.436 174 V N 3.186 122.970 119.914 -0.215 0.000 2.962 174 V HA 0.356 4.472 4.120 -0.006 0.000 0.313 174 V C -0.467 175.480 176.094 -0.245 0.000 1.099 174 V CA -0.895 61.187 62.300 -0.364 0.000 0.971 174 V CB 2.498 33.893 31.823 -0.713 0.000 1.028 174 V HN 0.922 nan 8.190 nan 0.000 0.430 175 N N 2.218 120.857 118.700 -0.101 0.000 2.327 175 N HA 0.465 5.201 4.740 -0.006 0.000 0.257 175 N C -0.561 174.970 175.510 0.035 0.000 1.281 175 N CA -0.382 52.644 53.050 -0.040 0.000 0.942 175 N CB 1.356 39.897 38.487 0.090 0.000 1.199 175 N HN 0.524 nan 8.380 nan 0.000 0.532 176 S N -1.006 114.736 115.700 0.070 0.000 2.605 176 S HA 0.449 4.915 4.470 -0.006 0.000 0.279 176 S C -1.631 173.130 174.600 0.268 0.000 1.166 176 S CA -0.767 57.603 58.200 0.284 0.000 0.975 176 S CB -0.339 62.934 63.200 0.122 0.000 1.111 176 S HN 0.486 nan 8.310 nan 0.000 0.465 177 L N 6.431 127.920 121.223 0.443 0.000 2.551 177 L HA 0.509 4.846 4.340 -0.006 0.000 0.248 177 L C -0.717 176.367 176.870 0.356 0.000 1.509 177 L CA -0.452 54.548 54.840 0.267 0.000 0.842 177 L CB 0.247 42.377 42.059 0.117 0.000 1.087 177 L HN 0.894 nan 8.230 nan 0.000 0.512 178 H N -3.146 116.007 119.070 0.138 0.000 3.042 178 H HA 0.449 5.001 4.556 -0.007 0.000 0.346 178 H C -0.329 174.991 175.328 -0.013 0.000 1.294 178 H CA -0.983 55.095 56.048 0.050 0.000 1.141 178 H CB 1.036 30.763 29.762 -0.059 0.000 1.872 178 H HN 0.310 nan 8.280 nan 0.000 0.541 179 H N -0.563 118.405 119.070 -0.170 0.000 3.078 179 H HA 0.437 4.989 4.556 -0.006 0.000 0.263 179 H C -0.500 174.688 175.328 -0.233 0.000 1.177 179 H CA -0.409 55.518 56.048 -0.202 0.000 1.128 179 H CB 0.766 30.510 29.762 -0.031 0.000 1.623 179 H HN 0.557 nan 8.280 nan 0.000 0.592 180 Q N 0.392 119.760 119.800 -0.720 0.000 2.458 180 Q HA 0.497 4.833 4.340 -0.006 0.000 0.282 180 Q C -1.477 174.160 176.000 -0.605 0.000 1.106 180 Q CA -1.132 54.367 55.803 -0.507 0.000 0.814 180 Q CB 2.670 31.195 28.738 -0.354 0.000 1.425 180 Q HN 0.177 nan 8.270 nan 0.000 0.437 181 F N -0.515 119.452 119.950 0.029 0.000 2.686 181 F HA 0.485 5.008 4.527 -0.006 0.000 0.311 181 F C -0.295 175.534 175.800 0.048 0.000 1.128 181 F CA -0.926 57.091 58.000 0.029 0.000 0.946 181 F CB 0.849 39.846 39.000 -0.004 0.000 1.336 181 F HN 0.322 nan 8.300 nan 0.000 0.457 182 I N 1.683 122.374 120.570 0.202 0.000 2.634 182 I HA 0.122 4.289 4.170 -0.006 0.000 0.284 182 I C 0.759 176.964 176.117 0.146 0.000 1.124 182 I CA 0.306 61.638 61.300 0.054 0.000 1.417 182 I CB 1.510 39.498 38.000 -0.019 0.000 1.396 182 I HN 0.737 nan 8.210 nan 0.000 0.571 183 K N 4.989 125.368 120.400 -0.036 0.000 2.386 183 K HA 0.148 4.464 4.320 -0.006 0.000 0.237 183 K C 0.544 177.089 176.600 -0.091 0.000 1.122 183 K CA -0.194 56.002 56.287 -0.151 0.000 0.838 183 K CB 0.235 32.406 32.500 -0.550 0.000 1.364 183 K HN 0.441 nan 8.250 nan 0.000 0.440 184 K N 2.314 122.639 120.400 -0.126 0.000 2.262 184 K HA 0.134 4.450 4.320 -0.006 0.000 0.282 184 K C -0.984 175.579 176.600 -0.061 0.000 1.066 184 K CA -0.413 55.830 56.287 -0.074 0.000 0.901 184 K CB 0.912 33.370 32.500 -0.070 0.000 1.089 184 K HN 0.105 nan 8.250 nan 0.000 0.476 185 L N 4.502 125.709 121.223 -0.028 0.000 2.418 185 L HA 0.186 4.522 4.340 -0.006 0.000 0.274 185 L C -0.166 176.716 176.870 0.020 0.000 1.135 185 L CA 0.520 55.349 54.840 -0.017 0.000 0.870 185 L CB 0.409 42.481 42.059 0.022 0.000 1.154 185 L HN 0.805 nan 8.230 nan 0.000 0.462 186 A N 8.201 131.026 122.820 0.009 0.000 2.531 186 A HA 0.342 4.658 4.320 -0.006 0.000 0.236 186 A C -2.190 175.534 177.584 0.233 0.000 1.062 186 A CA -0.736 51.361 52.037 0.100 0.000 0.760 186 A CB -0.917 18.141 19.000 0.097 0.000 0.995 186 A HN 0.692 nan 8.150 nan 0.000 0.501 187 P HA 0.099 nan 4.420 nan 0.000 0.272 187 P C 0.218 177.548 177.300 0.050 0.000 1.223 187 P CA 0.616 63.771 63.100 0.092 0.000 0.784 187 P CB 1.289 33.009 31.700 0.033 0.000 0.923 188 S N -0.502 115.167 115.700 -0.052 0.000 3.533 188 S HA -0.124 4.342 4.470 -0.006 0.000 0.287 188 S C -0.594 173.710 174.600 -0.493 0.000 1.241 188 S CA 0.374 58.423 58.200 -0.251 0.000 0.858 188 S CB -2.045 60.956 63.200 -0.332 0.000 1.033 188 S HN 0.420 nan 8.310 nan 0.000 0.619 189 F N 1.000 120.943 119.950 -0.013 0.000 2.643 189 F HA 0.687 5.210 4.527 -0.006 0.000 0.314 189 F C -0.138 175.662 175.800 -0.000 0.000 1.096 189 F CA -0.654 57.349 58.000 0.005 0.000 0.953 189 F CB 1.589 40.598 39.000 0.015 0.000 1.345 189 F HN 0.142 nan 8.300 nan 0.000 0.468 190 K N 0.305 120.843 120.400 0.229 0.000 2.525 190 K HA 0.659 4.976 4.320 -0.006 0.000 0.254 190 K C -1.682 174.971 176.600 0.088 0.000 0.934 190 K CA -1.006 55.349 56.287 0.113 0.000 0.802 190 K CB 2.314 34.849 32.500 0.059 0.000 1.295 190 K HN 0.525 nan 8.250 nan 0.000 0.433 191 V N 2.196 122.146 119.914 0.060 0.000 2.555 191 V HA 0.136 4.252 4.120 -0.006 0.000 0.286 191 V C -0.086 176.030 176.094 0.036 0.000 1.044 191 V CA 0.825 63.150 62.300 0.041 0.000 1.026 191 V CB 1.051 32.896 31.823 0.037 0.000 0.981 191 V HN 1.006 nan 8.190 nan 0.000 0.480 192 T N 5.402 119.975 114.554 0.033 0.000 3.023 192 T HA 0.601 4.948 4.350 -0.006 0.000 0.253 192 T C 0.192 174.935 174.700 0.072 0.000 1.038 192 T CA 0.666 62.788 62.100 0.036 0.000 0.962 192 T CB 0.227 69.098 68.868 0.006 0.000 1.018 192 T HN 1.233 nan 8.240 nan 0.000 0.521 193 A N 1.115 123.992 122.820 0.096 0.000 2.566 193 A HA 0.841 5.157 4.320 -0.006 0.000 0.297 193 A C -1.119 176.534 177.584 0.116 0.000 1.059 193 A CA -0.898 51.217 52.037 0.130 0.000 0.691 193 A CB 1.540 20.684 19.000 0.239 0.000 1.282 193 A HN 0.264 nan 8.150 nan 0.000 0.401 194 R N -0.028 120.522 120.500 0.084 0.000 2.739 194 R HA 0.694 5.030 4.340 -0.006 0.000 0.271 194 R C -0.649 175.664 176.300 0.022 0.000 1.010 194 R CA -0.582 55.554 56.100 0.060 0.000 0.897 194 R CB 2.281 32.601 30.300 0.033 0.000 1.236 194 R HN 0.845 nan 8.270 nan 0.000 0.466 195 T N -1.242 113.309 114.554 -0.006 0.000 2.902 195 T HA 0.334 4.681 4.350 -0.006 0.000 0.280 195 T C 1.384 176.063 174.700 -0.035 0.000 0.992 195 T CA -0.330 61.724 62.100 -0.077 0.000 1.015 195 T CB 1.518 70.268 68.868 -0.198 0.000 1.044 195 T HN 0.670 nan 8.240 nan 0.000 0.520 196 A N 0.256 123.054 122.820 -0.038 0.000 2.148 196 A HA -0.186 4.130 4.320 -0.006 0.000 0.222 196 A C 2.005 179.577 177.584 -0.021 0.000 1.161 196 A CA 1.708 53.732 52.037 -0.022 0.000 0.662 196 A CB -1.023 17.965 19.000 -0.019 0.000 0.799 196 A HN 0.937 nan 8.150 nan 0.000 0.466 197 D N -0.785 119.604 120.400 -0.020 0.000 2.144 197 D HA 0.149 4.786 4.640 -0.006 0.000 0.199 197 D C 1.240 177.508 176.300 -0.052 0.000 0.984 197 D CA 1.687 55.675 54.000 -0.021 0.000 0.834 197 D CB -0.154 40.675 40.800 0.048 0.000 0.955 197 D HN 0.736 nan 8.370 nan 0.000 0.465 201 E N 3.311 123.603 120.200 0.153 0.000 2.465 201 E HA 0.453 4.799 4.350 -0.006 0.000 0.209 201 E C 0.059 176.800 176.600 0.236 0.000 0.951 201 E CA 0.191 56.748 56.400 0.261 0.000 0.997 201 E CB 1.812 31.740 29.700 0.380 0.000 1.025 201 E HN 0.620 nan 8.360 nan 0.000 0.500 202 A N 0.621 123.522 122.820 0.134 0.000 2.517 202 A HA 0.596 4.913 4.320 -0.006 0.000 0.297 202 A C -1.112 176.457 177.584 -0.026 0.000 1.050 202 A CA -0.495 51.560 52.037 0.029 0.000 0.694 202 A CB 1.706 20.789 19.000 0.139 0.000 1.277 202 A HN -0.075 nan 8.150 nan 0.000 0.400 203 V N 1.900 121.747 119.914 -0.112 0.000 2.638 203 V HA 0.554 4.671 4.120 -0.006 0.000 0.306 203 V C -0.351 175.658 176.094 -0.140 0.000 1.052 203 V CA -0.411 61.849 62.300 -0.067 0.000 0.885 203 V CB 1.868 33.658 31.823 -0.055 0.000 0.999 203 V HN 1.001 nan 8.190 nan 0.000 0.424 204 E N 1.646 121.843 120.200 -0.004 0.000 2.277 204 E HA 0.647 4.994 4.350 -0.006 0.000 0.266 204 E C -0.010 176.741 176.600 0.251 0.000 0.901 204 E CA -0.723 55.645 56.400 -0.053 0.000 0.782 204 E CB 2.360 31.971 29.700 -0.149 0.000 1.228 204 E HN 0.845 nan 8.360 nan 0.000 0.424 205 G N 0.791 109.739 108.800 0.246 0.000 2.467 205 G HA2 0.103 4.059 3.960 -0.006 0.000 0.257 205 G HA3 0.103 4.059 3.960 -0.006 0.000 0.257 205 G C -0.660 174.187 174.900 -0.089 0.000 1.227 205 G CA -0.179 44.956 45.100 0.057 0.000 0.835 205 G HN 0.408 nan 8.290 nan 0.000 0.556 206 D N 1.369 121.647 120.400 -0.203 0.000 2.427 206 D HA 0.121 4.758 4.640 -0.006 0.000 0.226 206 D C 0.519 176.727 176.300 -0.153 0.000 1.076 206 D CA -0.266 53.655 54.000 -0.132 0.000 0.849 206 D CB 0.189 40.928 40.800 -0.100 0.000 1.052 206 D HN 0.565 nan 8.370 nan 0.000 0.515 207 N N 2.378 121.017 118.700 -0.102 0.000 2.714 207 N HA -0.239 4.497 4.740 -0.006 0.000 0.253 207 N C -1.052 174.391 175.510 -0.112 0.000 1.024 207 N CA 0.602 53.602 53.050 -0.084 0.000 0.726 207 N CB -1.838 36.609 38.487 -0.067 0.000 0.908 207 N HN 0.410 nan 8.380 nan 0.000 0.542 208 L N -0.770 120.376 121.223 -0.129 0.000 2.439 208 L HA 0.437 4.773 4.340 -0.006 0.000 0.259 208 L C -0.454 176.378 176.870 -0.063 0.000 1.129 208 L CA -1.815 52.939 54.840 -0.143 0.000 0.803 208 L CB 0.545 42.492 42.059 -0.187 0.000 1.161 208 L HN 0.124 nan 8.230 nan 0.000 0.462 209 P HA 0.000 nan 4.420 nan 0.000 0.242 209 P C -0.456 176.859 177.300 0.024 0.000 1.197 209 P CA 0.414 63.505 63.100 -0.014 0.000 0.765 209 P CB 0.253 31.940 31.700 -0.022 0.000 0.936 210 S N -2.153 113.575 115.700 0.046 0.000 2.547 210 S HA 0.307 4.773 4.470 -0.006 0.000 0.270 210 S C -1.312 173.409 174.600 0.200 0.000 1.150 210 S CA -1.109 57.165 58.200 0.123 0.000 0.850 210 S CB 0.567 63.839 63.200 0.120 0.000 1.118 210 S HN 0.127 nan 8.310 nan 0.000 0.461 211 W N 2.874 124.210 121.300 0.059 0.000 2.295 211 W HA 0.457 5.113 4.660 -0.007 0.000 0.335 211 W C -1.000 175.620 176.519 0.168 0.000 1.351 211 W CA 0.829 58.218 57.345 0.074 0.000 1.273 211 W CB 0.211 29.691 29.460 0.033 0.000 1.214 211 W HN 0.737 nan 8.180 nan 0.000 0.563 212 Y N 7.597 127.577 120.300 -0.533 0.000 2.479 212 Y HA 0.539 5.085 4.550 -0.006 0.000 0.338 212 Y C -2.166 173.300 175.900 -0.724 0.000 1.055 212 Y CA -1.827 56.007 58.100 -0.444 0.000 1.023 212 Y CB 1.062 39.473 38.460 -0.082 0.000 1.287 212 Y HN 0.396 nan 8.280 nan 0.000 0.447 213 L N 5.409 125.745 121.223 -1.478 0.000 2.516 213 L HA 0.907 5.243 4.340 -0.006 0.000 0.267 213 L C -1.185 175.136 176.870 -0.916 0.000 0.957 213 L CA -0.146 53.968 54.840 -1.210 0.000 0.860 213 L CB 2.068 43.564 42.059 -0.939 0.000 1.265 213 L HN 0.822 nan 8.230 nan 0.000 0.403 214 G N 4.262 112.537 108.800 -0.875 0.000 2.544 214 G HA2 0.631 4.587 3.960 -0.006 0.000 0.313 214 G HA3 0.631 4.587 3.960 -0.006 0.000 0.313 214 G C -1.292 173.384 174.900 -0.375 0.000 1.316 214 G CA -0.359 44.490 45.100 -0.419 0.000 0.944 214 G HN 0.921 nan 8.290 nan 0.000 0.489 215 V N 0.968 120.608 119.914 -0.457 0.000 2.680 215 V HA 0.566 4.682 4.120 -0.006 0.000 0.309 215 V C 0.770 176.489 176.094 -0.624 0.000 1.052 215 V CA -0.915 60.925 62.300 -0.767 0.000 0.908 215 V CB 1.994 32.876 31.823 -1.568 0.000 1.001 215 V HN 0.619 nan 8.190 nan 0.000 0.431 216 Q N 2.429 121.995 119.800 -0.390 0.000 2.331 216 Q HA 0.162 4.498 4.340 -0.006 0.000 0.203 216 Q C 0.587 176.494 176.000 -0.154 0.000 0.944 216 Q CA 1.145 56.792 55.803 -0.260 0.000 0.892 216 Q CB -0.024 28.630 28.738 -0.140 0.000 0.983 216 Q HN 0.889 nan 8.270 nan 0.000 0.482 217 W N -1.052 120.241 121.300 -0.011 0.000 1.998 217 W HA 0.440 5.095 4.660 -0.007 0.000 0.441 217 W C -0.185 176.319 176.519 -0.025 0.000 1.859 217 W CA -0.583 56.814 57.345 0.087 0.000 2.071 217 W CB 0.084 29.655 29.460 0.185 0.000 1.474 217 W HN -0.124 nan 8.180 nan 0.000 0.734 218 H N 1.903 121.203 119.070 0.382 0.000 2.632 218 H HA 0.163 4.716 4.556 -0.006 0.000 0.258 218 H C -1.663 173.875 175.328 0.351 0.000 1.278 218 H CA -1.425 54.760 56.048 0.228 0.000 1.352 218 H CB 1.027 30.891 29.762 0.170 0.000 1.418 218 H HN 0.202 nan 8.280 nan 0.000 0.513 219 P HA -0.089 nan 4.420 nan 0.000 0.233 219 P C 0.626 178.320 177.300 0.656 0.000 1.167 219 P CA 0.631 64.094 63.100 0.604 0.000 0.770 219 P CB 0.561 32.606 31.700 0.574 0.000 0.837 220 E N 0.106 120.577 120.200 0.452 0.000 2.150 220 E HA -0.036 4.310 4.350 -0.006 0.000 0.193 220 E C 1.323 178.104 176.600 0.303 0.000 0.985 220 E CA 0.573 57.105 56.400 0.221 0.000 0.814 220 E CB -1.006 28.451 29.700 -0.405 0.000 0.752 220 E HN 0.298 nan 8.360 nan 0.000 0.466 224 Q N 1.356 120.524 119.800 -1.054 0.000 2.291 224 Q HA 0.100 4.436 4.340 -0.006 0.000 0.206 224 Q C 1.027 176.857 176.000 -0.285 0.000 0.976 224 Q CA 2.197 57.549 55.803 -0.752 0.000 0.875 224 Q CB -0.366 27.958 28.738 -0.690 0.000 0.927 224 Q HN 0.579 nan 8.270 nan 0.000 0.450 225 T N -1.093 113.355 114.554 -0.177 0.000 3.058 225 T HA 0.107 4.453 4.350 -0.006 0.000 0.278 225 T C -0.799 173.890 174.700 -0.019 0.000 0.974 225 T CA -0.143 61.909 62.100 -0.080 0.000 0.893 225 T CB 0.385 69.207 68.868 -0.076 0.000 1.138 225 T HN 0.062 nan 8.240 nan 0.000 0.529 226 D N 1.178 121.593 120.400 0.026 0.000 2.389 226 D HA 0.373 5.010 4.640 -0.006 0.000 0.256 226 D C -2.074 174.308 176.300 0.137 0.000 1.239 226 D CA -2.131 51.912 54.000 0.071 0.000 0.925 226 D CB 1.878 42.728 40.800 0.083 0.000 1.145 226 D HN -0.182 nan 8.370 nan 0.000 0.542 227 P HA -0.192 nan 4.420 nan 0.000 0.216 227 P C 0.780 178.198 177.300 0.195 0.000 1.154 227 P CA 1.275 64.462 63.100 0.144 0.000 0.865 227 P CB 0.308 32.068 31.700 0.099 0.000 0.789 228 E N -0.900 119.411 120.200 0.185 0.000 2.110 228 E HA -0.122 4.224 4.350 -0.006 0.000 0.193 228 E C 2.050 178.920 176.600 0.449 0.000 0.988 228 E CA 1.184 57.753 56.400 0.282 0.000 0.804 228 E CB -0.516 29.289 29.700 0.175 0.000 0.745 228 E HN 0.219 nan 8.360 nan 0.000 0.458 229 S N 0.760 116.709 115.700 0.415 0.000 2.402 229 S HA -0.183 4.284 4.470 -0.006 0.000 0.229 229 S C 1.892 176.800 174.600 0.514 0.000 1.021 229 S CA 0.888 59.408 58.200 0.533 0.000 0.974 229 S CB -0.102 63.403 63.200 0.507 0.000 0.800 229 S HN 0.293 nan 8.310 nan 0.000 0.484 230 E N 0.735 121.204 120.200 0.448 0.000 2.110 230 E HA -0.184 4.163 4.350 -0.006 0.000 0.193 230 E C 1.803 178.566 176.600 0.272 0.000 0.988 230 E CA 0.834 57.480 56.400 0.410 0.000 0.804 230 E CB 0.028 29.930 29.700 0.335 0.000 0.745 230 E HN 0.291 nan 8.360 nan 0.000 0.458 231 Q N 0.320 120.230 119.800 0.184 0.000 2.234 231 Q HA -0.151 4.186 4.340 -0.006 0.000 0.206 231 Q C 2.317 178.147 176.000 -0.283 0.000 0.980 231 Q CA 0.903 56.716 55.803 0.017 0.000 0.869 231 Q CB -0.318 28.494 28.738 0.123 0.000 0.912 231 Q HN 0.431 nan 8.270 nan 0.000 0.436 232 L N -1.022 120.035 121.223 -0.277 0.000 2.017 232 L HA -0.148 4.189 4.340 -0.006 0.000 0.208 232 L C 2.170 178.667 176.870 -0.621 0.000 1.073 232 L CA 1.153 55.613 54.840 -0.634 0.000 0.745 232 L CB -0.553 41.141 42.059 -0.608 0.000 0.894 232 L HN 0.114 nan 8.230 nan 0.000 0.432 233 F N -0.120 119.746 119.950 -0.139 0.000 2.186 233 F HA -0.219 4.305 4.527 -0.006 0.000 0.299 233 F C 2.784 178.504 175.800 -0.133 0.000 1.090 233 F CA 1.167 59.140 58.000 -0.044 0.000 1.307 233 F CB -0.399 38.589 39.000 -0.020 0.000 1.019 233 F HN 0.071 nan 8.300 nan 0.000 0.489 234 Q N 1.008 120.826 119.800 0.030 0.000 2.084 234 Q HA -0.143 4.193 4.340 -0.006 0.000 0.202 234 Q C 2.202 178.114 176.000 -0.148 0.000 0.978 234 Q CA 1.875 57.659 55.803 -0.032 0.000 0.844 234 Q CB -0.555 28.180 28.738 -0.004 0.000 0.898 234 Q HN 0.320 nan 8.270 nan 0.000 0.426 235 A N 0.260 122.915 122.820 -0.276 0.000 1.883 235 A HA -0.175 4.141 4.320 -0.006 0.000 0.217 235 A C 2.034 179.242 177.584 -0.627 0.000 1.186 235 A CA 1.605 53.395 52.037 -0.411 0.000 0.624 235 A CB -1.029 17.706 19.000 -0.441 0.000 0.822 235 A HN 0.501 nan 8.150 nan 0.000 0.444 236 L N -0.072 120.828 121.223 -0.539 0.000 2.012 236 L HA -0.135 4.201 4.340 -0.006 0.000 0.210 236 L C 2.357 179.066 176.870 -0.268 0.000 1.073 236 L CA 2.173 56.752 54.840 -0.436 0.000 0.748 236 L CB -0.592 41.434 42.059 -0.055 0.000 0.891 236 L HN 0.143 nan 8.230 nan 0.000 0.431 237 V N -0.072 119.756 119.914 -0.144 0.000 2.358 237 V HA -0.245 3.871 4.120 -0.006 0.000 0.246 237 V C 2.251 178.272 176.094 -0.120 0.000 1.047 237 V CA 1.896 64.147 62.300 -0.081 0.000 1.035 237 V CB -0.789 31.022 31.823 -0.020 0.000 0.658 237 V HN 0.473 nan 8.190 nan 0.000 0.452 238 D N -0.329 119.973 120.400 -0.164 0.000 2.144 238 D HA -0.163 4.473 4.640 -0.006 0.000 0.200 238 D C 2.182 178.360 176.300 -0.204 0.000 0.978 238 D CA 1.161 55.071 54.000 -0.151 0.000 0.833 238 D CB -0.083 40.632 40.800 -0.142 0.000 0.961 238 D HN 0.416 nan 8.370 nan 0.000 0.470 239 E N 0.211 120.200 120.200 -0.351 0.000 2.274 239 E HA -0.004 4.343 4.350 -0.006 0.000 0.194 239 E C 1.854 178.314 176.600 -0.233 0.000 0.996 239 E CA 0.508 56.657 56.400 -0.419 0.000 0.840 239 E CB 0.056 29.198 29.700 -0.930 0.000 0.772 239 E HN -0.040 nan 8.360 nan 0.000 0.491 240 S N 0.368 115.963 115.700 -0.174 0.000 2.395 240 S HA -0.083 4.383 4.470 -0.006 0.000 0.225 240 S C 1.595 176.167 174.600 -0.047 0.000 1.027 240 S CA 1.147 59.301 58.200 -0.076 0.000 0.965 240 S CB -0.131 63.047 63.200 -0.037 0.000 0.812 240 S HN 0.401 nan 8.310 nan 0.000 0.482 241 K N 1.720 122.087 120.400 -0.055 0.000 2.418 241 K HA 0.119 4.436 4.320 -0.006 0.000 0.195 241 K C 1.782 178.359 176.600 -0.038 0.000 1.035 241 K CA 0.588 56.855 56.287 -0.034 0.000 1.003 241 K CB 0.002 32.486 32.500 -0.027 0.000 0.793 241 K HN 0.190 nan 8.250 nan 0.000 0.494 242 K N 2.162 122.527 120.400 -0.059 0.000 1.984 242 K HA -0.091 4.225 4.320 -0.006 0.000 0.209 242 K C 0.981 177.563 176.600 -0.029 0.000 1.046 242 K CA 1.680 57.938 56.287 -0.050 0.000 0.934 242 K CB -0.311 32.145 32.500 -0.073 0.000 0.717 242 K HN 0.355 nan 8.250 nan 0.000 0.438 243 T N 0.000 114.538 114.554 -0.026 0.000 3.816 243 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 243 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 243 T CB 0.000 68.870 68.868 0.004 0.000 0.612 243 T HN 0.000 nan 8.240 nan 0.000 0.658