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 2vhd_1_A DATA FIRST_RESID 1 DATA SEQUENCE DALHDQASAL FKPIPEQVTE LRGQPISEQQ RELGKKLFFD PRLSRSHVLS DATA SEQUENCE CNTCHNVGTG GADNVPTSVG HGWQKGPRNS PTVFNAVFNA AQFWDGRAKD DATA SEQUENCE LGEQAKGPIQ NSVEMHSTPQ LVEQTLGSIP EYVDAFRKAF PKAGKPVSFD DATA SEQUENCE NMALAIEAYE ATLVTPDSPF DLYLKGDDKA LDAQQKKGLK AFMDSGCSAC DATA SEQUENCE HNGINLGGQA YFPFGLVKKP DASVLPSGDK GRFAVTKTQS DEYVFRAAPL DATA SEQUENCE RNVALTAPYF HSGQVWELKD AVAIMGNAQL GKQLAPDDVE NIVAFLHSLS DATA SEQUENCE GKQPRVEYPL LPASTETTPR PAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.362 176.300 0.103 0.000 2.045 1 D CA 0.000 54.039 54.000 0.064 0.000 0.868 1 D CB 0.000 40.844 40.800 0.074 0.000 0.688 2 A N 0.116 122.988 122.820 0.087 0.000 1.865 2 A HA -0.110 4.199 4.320 -0.018 0.000 0.217 2 A C 2.205 179.859 177.584 0.116 0.000 1.191 2 A CA 2.354 54.441 52.037 0.083 0.000 0.623 2 A CB -0.846 18.190 19.000 0.060 0.000 0.826 2 A HN 0.566 nan 8.150 nan 0.000 0.444 3 L N -0.657 120.651 121.223 0.143 0.000 2.013 3 L HA -0.257 4.072 4.340 -0.018 0.000 0.212 3 L C 2.447 179.475 176.870 0.262 0.000 1.073 3 L CA 2.798 57.749 54.840 0.184 0.000 0.753 3 L CB -0.822 41.348 42.059 0.185 0.000 0.890 3 L HN 0.634 nan 8.230 nan 0.000 0.432 4 H N -0.492 118.698 119.070 0.200 0.000 2.319 4 H HA -0.176 4.369 4.556 -0.018 0.000 0.299 4 H C 1.750 177.103 175.328 0.042 0.000 1.092 4 H CA 2.081 58.183 56.048 0.090 0.000 1.302 4 H CB 0.058 29.767 29.762 -0.089 0.000 1.373 4 H HN 0.459 nan 8.280 nan 0.000 0.497 5 D N 0.455 120.933 120.400 0.130 0.000 2.104 5 D HA -0.176 4.454 4.640 -0.018 0.000 0.194 5 D C 2.273 178.588 176.300 0.025 0.000 0.994 5 D CA 0.850 54.887 54.000 0.062 0.000 0.830 5 D CB -0.504 40.334 40.800 0.064 0.000 0.959 5 D HN 0.488 nan 8.370 nan 0.000 0.452 6 Q N 0.098 119.932 119.800 0.055 0.000 2.061 6 Q HA -0.143 4.186 4.340 -0.018 0.000 0.204 6 Q C 2.089 178.126 176.000 0.062 0.000 0.984 6 Q CA 1.595 57.428 55.803 0.050 0.000 0.846 6 Q CB -0.068 28.714 28.738 0.073 0.000 0.902 6 Q HN 0.232 nan 8.270 nan 0.000 0.421 7 A N -0.260 122.645 122.820 0.142 0.000 1.930 7 A HA -0.130 4.180 4.320 -0.018 0.000 0.217 7 A C 2.177 179.857 177.584 0.159 0.000 1.175 7 A CA 1.657 53.884 52.037 0.317 0.000 0.627 7 A CB -0.395 18.912 19.000 0.510 0.000 0.815 7 A HN 0.350 nan 8.150 nan 0.000 0.443 8 S N -0.261 115.408 115.700 -0.052 0.000 2.423 8 S HA 0.072 4.531 4.470 -0.018 0.000 0.231 8 S C 2.031 176.594 174.600 -0.061 0.000 1.014 8 S CA 0.885 59.020 58.200 -0.108 0.000 0.965 8 S CB -0.215 62.877 63.200 -0.179 0.000 0.785 8 S HN 0.762 nan 8.310 nan 0.000 0.495 9 A N 0.394 123.176 122.820 -0.063 0.000 2.123 9 A HA 0.300 4.609 4.320 -0.018 0.000 0.214 9 A C 1.810 179.311 177.584 -0.138 0.000 1.152 9 A CA 0.562 52.554 52.037 -0.075 0.000 0.728 9 A CB -0.196 18.771 19.000 -0.056 0.000 0.814 9 A HN 0.457 nan 8.150 nan 0.000 0.464 10 L N -2.353 118.723 121.223 -0.245 0.000 2.537 10 L HA 0.338 4.667 4.340 -0.018 0.000 0.224 10 L C -0.374 176.128 176.870 -0.613 0.000 1.065 10 L CA 0.055 54.566 54.840 -0.549 0.000 0.860 10 L CB 0.302 41.816 42.059 -0.908 0.000 1.086 10 L HN 0.280 nan 8.230 nan 0.000 0.482 11 F N -0.405 119.605 119.950 0.100 0.000 2.603 11 F HA 0.538 5.054 4.527 -0.018 0.000 0.317 11 F C -0.282 175.525 175.800 0.012 0.000 1.066 11 F CA -1.138 56.933 58.000 0.119 0.000 0.941 11 F CB 1.350 40.530 39.000 0.299 0.000 1.291 11 F HN -0.328 nan 8.300 nan 0.000 0.472 12 K N 1.955 122.470 120.400 0.191 0.000 2.371 12 K HA 0.504 4.813 4.320 -0.018 0.000 0.251 12 K C -3.082 173.506 176.600 -0.020 0.000 0.934 12 K CA -1.916 54.387 56.287 0.027 0.000 0.798 12 K CB 2.249 34.733 32.500 -0.026 0.000 1.204 12 K HN 0.217 nan 8.250 nan 0.000 0.427 13 P HA 0.211 nan 4.420 nan 0.000 0.274 13 P C -0.017 177.195 177.300 -0.147 0.000 1.237 13 P CA -0.526 62.510 63.100 -0.107 0.000 0.793 13 P CB 0.573 32.207 31.700 -0.110 0.000 0.977 14 I N 3.143 123.631 120.570 -0.136 0.000 2.556 14 I HA 0.097 4.256 4.170 -0.018 0.000 0.284 14 I C -1.557 174.488 176.117 -0.121 0.000 1.114 14 I CA -2.030 59.162 61.300 -0.180 0.000 1.418 14 I CB -0.324 37.629 38.000 -0.077 0.000 1.394 14 I HN 0.236 nan 8.210 nan 0.000 0.552 15 P HA 0.043 nan 4.420 nan 0.000 0.270 15 P C 0.409 177.705 177.300 -0.006 0.000 1.223 15 P CA -0.159 62.916 63.100 -0.041 0.000 0.785 15 P CB 0.975 32.680 31.700 0.008 0.000 0.923 16 E N 0.033 120.225 120.200 -0.012 0.000 2.274 16 E HA -0.082 4.257 4.350 -0.018 0.000 0.194 16 E C 0.845 177.437 176.600 -0.014 0.000 0.996 16 E CA 1.158 57.547 56.400 -0.018 0.000 0.840 16 E CB 0.199 29.885 29.700 -0.023 0.000 0.772 16 E HN 0.563 nan 8.360 nan 0.000 0.491 17 Q N -1.048 118.755 119.800 0.004 0.000 2.578 17 Q HA 0.354 4.683 4.340 -0.018 0.000 0.284 17 Q C -1.127 174.891 176.000 0.031 0.000 0.960 17 Q CA -0.734 55.069 55.803 0.000 0.000 0.809 17 Q CB 1.296 30.024 28.738 -0.017 0.000 1.462 17 Q HN -0.156 nan 8.270 nan 0.000 0.392 18 V N 1.702 121.622 119.914 0.010 0.000 2.487 18 V HA 0.615 4.724 4.120 -0.018 0.000 0.298 18 V C 0.334 176.412 176.094 -0.027 0.000 1.028 18 V CA 0.221 62.527 62.300 0.010 0.000 0.860 18 V CB 1.610 33.411 31.823 -0.038 0.000 0.991 18 V HN 1.052 nan 8.190 nan 0.000 0.427 19 T N -0.126 114.418 114.554 -0.017 0.000 3.332 19 T HA 0.383 4.723 4.350 -0.018 0.000 0.304 19 T C -0.133 174.554 174.700 -0.023 0.000 0.971 19 T CA -0.225 61.860 62.100 -0.025 0.000 0.954 19 T CB 0.165 69.022 68.868 -0.019 0.000 1.175 19 T HN 0.629 nan 8.240 nan 0.000 0.519 20 E N 0.553 120.741 120.200 -0.020 0.000 2.343 20 E HA 0.607 4.947 4.350 -0.018 0.000 0.278 20 E C -2.344 174.242 176.600 -0.022 0.000 0.910 20 E CA -1.002 55.389 56.400 -0.016 0.000 0.757 20 E CB 2.344 32.042 29.700 -0.002 0.000 1.218 20 E HN 0.148 nan 8.360 nan 0.000 0.435 21 L N 4.101 125.311 121.223 -0.022 0.000 2.516 21 L HA 0.476 4.805 4.340 -0.018 0.000 0.267 21 L C -0.336 176.526 176.870 -0.013 0.000 0.957 21 L CA 0.057 54.880 54.840 -0.027 0.000 0.860 21 L CB 1.193 43.225 42.059 -0.045 0.000 1.265 21 L HN 0.792 nan 8.230 nan 0.000 0.403 22 R N 3.846 124.341 120.500 -0.007 0.000 3.641 22 R HA -0.187 4.143 4.340 -0.018 0.000 0.286 22 R C 0.921 177.224 176.300 0.004 0.000 1.153 22 R CA 0.949 57.050 56.100 0.001 0.000 0.775 22 R CB -1.812 28.489 30.300 0.001 0.000 1.215 22 R HN 1.410 nan 8.270 nan 0.000 0.474 23 G N -0.270 108.532 108.800 0.004 0.000 2.147 23 G HA2 -0.342 3.607 3.960 -0.018 0.000 0.244 23 G HA3 -0.342 3.607 3.960 -0.018 0.000 0.244 23 G C -0.192 174.709 174.900 0.002 0.000 1.005 23 G CA 0.645 45.748 45.100 0.004 0.000 0.713 23 G HN 0.605 nan 8.290 nan 0.000 0.515 24 Q N -1.202 118.597 119.800 -0.002 0.000 2.389 24 Q HA 0.639 4.968 4.340 -0.018 0.000 0.277 24 Q C -3.213 172.780 176.000 -0.012 0.000 1.082 24 Q CA -2.528 53.272 55.803 -0.005 0.000 0.810 24 Q CB 2.336 31.072 28.738 -0.003 0.000 1.374 24 Q HN 0.081 nan 8.270 nan 0.000 0.422 25 P HA -0.005 nan 4.420 nan 0.000 0.261 25 P C -0.408 176.874 177.300 -0.030 0.000 1.173 25 P CA 0.493 63.580 63.100 -0.022 0.000 0.760 25 P CB 0.339 32.026 31.700 -0.022 0.000 0.783 26 I N 1.720 122.269 120.570 -0.035 0.000 2.598 26 I HA -0.033 4.126 4.170 -0.018 0.000 0.284 26 I C 1.180 177.265 176.117 -0.054 0.000 1.140 26 I CA 0.229 61.502 61.300 -0.044 0.000 1.420 26 I CB 0.316 38.289 38.000 -0.045 0.000 1.387 26 I HN 0.323 nan 8.210 nan 0.000 0.553 27 S N 5.590 121.244 115.700 -0.076 0.000 2.510 27 S HA 0.004 4.463 4.470 -0.018 0.000 0.279 27 S C 1.202 175.745 174.600 -0.095 0.000 1.284 27 S CA -0.474 57.666 58.200 -0.100 0.000 1.059 27 S CB 0.547 63.650 63.200 -0.161 0.000 0.901 27 S HN 0.775 nan 8.310 nan 0.000 0.491 28 E N 3.648 123.802 120.200 -0.077 0.000 2.358 28 E HA -0.152 4.187 4.350 -0.018 0.000 0.195 28 E C 1.265 177.817 176.600 -0.080 0.000 1.010 28 E CA 0.620 56.982 56.400 -0.063 0.000 0.856 28 E CB -0.110 29.563 29.700 -0.044 0.000 0.795 28 E HN 0.752 nan 8.360 nan 0.000 0.504 29 Q N 0.944 120.679 119.800 -0.109 0.000 2.084 29 Q HA -0.130 4.199 4.340 -0.018 0.000 0.202 29 Q C 2.064 177.953 176.000 -0.185 0.000 0.978 29 Q CA 1.968 57.690 55.803 -0.135 0.000 0.844 29 Q CB -0.096 28.555 28.738 -0.145 0.000 0.898 29 Q HN 0.411 nan 8.270 nan 0.000 0.426 30 Q N -0.272 119.387 119.800 -0.234 0.000 2.119 30 Q HA -0.084 4.245 4.340 -0.018 0.000 0.201 30 Q C 2.139 178.074 176.000 -0.109 0.000 0.972 30 Q CA 0.786 56.433 55.803 -0.260 0.000 0.847 30 Q CB -0.086 28.458 28.738 -0.323 0.000 0.903 30 Q HN 0.237 nan 8.270 nan 0.000 0.433 31 R N 0.702 121.168 120.500 -0.058 0.000 2.091 31 R HA -0.200 4.129 4.340 -0.018 0.000 0.238 31 R C 1.868 178.181 176.300 0.022 0.000 1.136 31 R CA 1.595 57.717 56.100 0.037 0.000 0.959 31 R CB 0.095 30.417 30.300 0.037 0.000 0.856 31 R HN 0.107 nan 8.270 nan 0.000 0.437 32 E N 0.315 120.487 120.200 -0.047 0.000 2.170 32 E HA -0.103 4.236 4.350 -0.018 0.000 0.191 32 E C 1.746 178.285 176.600 -0.102 0.000 0.981 32 E CA 0.441 56.794 56.400 -0.079 0.000 0.830 32 E CB -0.203 29.457 29.700 -0.067 0.000 0.775 32 E HN 0.232 nan 8.360 nan 0.000 0.470 33 L N 0.018 121.177 121.223 -0.106 0.000 2.027 33 L HA 0.120 4.449 4.340 -0.018 0.000 0.206 33 L C 2.151 178.980 176.870 -0.069 0.000 1.074 33 L CA 2.363 57.139 54.840 -0.108 0.000 0.745 33 L CB -1.143 40.775 42.059 -0.235 0.000 0.898 33 L HN 0.228 nan 8.230 nan 0.000 0.433 34 G N -0.659 108.109 108.800 -0.053 0.000 2.469 34 G HA2 -0.375 3.574 3.960 -0.018 0.000 0.220 34 G HA3 -0.375 3.574 3.960 -0.018 0.000 0.220 34 G C 1.737 176.552 174.900 -0.142 0.000 1.136 34 G CA 1.022 46.132 45.100 0.018 0.000 0.759 34 G HN 0.469 nan 8.290 nan 0.000 0.562 35 K N 0.520 120.628 120.400 -0.487 0.000 2.057 35 K HA -0.068 4.241 4.320 -0.018 0.000 0.207 35 K C 2.478 178.976 176.600 -0.170 0.000 1.049 35 K CA 1.315 57.061 56.287 -0.902 0.000 0.931 35 K CB -0.168 31.801 32.500 -0.885 0.000 0.714 35 K HN 0.224 nan 8.250 nan 0.000 0.440 36 K N 0.486 120.860 120.400 -0.043 0.000 2.097 36 K HA -0.117 4.192 4.320 -0.018 0.000 0.206 36 K C 2.124 178.860 176.600 0.228 0.000 1.049 36 K CA 1.380 57.746 56.287 0.131 0.000 0.933 36 K CB -0.114 32.493 32.500 0.178 0.000 0.717 36 K HN 0.177 nan 8.250 nan 0.000 0.442 37 L N -0.323 120.998 121.223 0.164 0.000 2.093 37 L HA -0.132 4.197 4.340 -0.018 0.000 0.208 37 L C 2.311 179.259 176.870 0.131 0.000 1.085 37 L CA 0.863 55.781 54.840 0.130 0.000 0.755 37 L CB -0.385 41.725 42.059 0.084 0.000 0.904 37 L HN 0.077 nan 8.230 nan 0.000 0.435 38 F N -0.011 119.931 119.950 -0.013 0.000 2.216 38 F HA -0.208 4.306 4.527 -0.020 0.000 0.300 38 F C 1.718 177.369 175.800 -0.248 0.000 1.085 38 F CA 1.520 59.455 58.000 -0.109 0.000 1.326 38 F CB 0.013 38.948 39.000 -0.109 0.000 1.027 38 F HN -0.079 nan 8.300 nan 0.000 0.497 39 F N -0.923 119.115 119.950 0.147 0.000 2.695 39 F HA 0.148 4.663 4.527 -0.020 0.000 0.303 39 F C 0.507 176.356 175.800 0.083 0.000 1.091 39 F CA -0.305 57.734 58.000 0.065 0.000 1.300 39 F CB -0.119 38.835 39.000 -0.077 0.000 1.071 39 F HN -0.275 nan 8.300 nan 0.000 0.578 40 D N 2.351 122.879 120.400 0.214 0.000 2.339 40 D HA 0.130 4.759 4.640 -0.018 0.000 0.241 40 D C -1.842 174.508 176.300 0.084 0.000 1.183 40 D CA -2.051 52.055 54.000 0.177 0.000 0.859 40 D CB 1.540 42.457 40.800 0.195 0.000 1.067 40 D HN 0.008 nan 8.370 nan 0.000 0.484 41 P HA 0.052 nan 4.420 nan 0.000 0.245 41 P C 0.837 178.121 177.300 -0.027 0.000 1.212 41 P CA 0.309 63.442 63.100 0.054 0.000 0.774 41 P CB 0.310 32.073 31.700 0.104 0.000 0.999 42 R N -0.530 119.886 120.500 -0.141 0.000 2.299 42 R HA 0.201 4.530 4.340 -0.018 0.000 0.197 42 R C 1.950 178.128 176.300 -0.204 0.000 0.971 42 R CA 0.160 55.988 56.100 -0.453 0.000 1.030 42 R CB -0.472 29.539 30.300 -0.482 0.000 0.932 42 R HN 0.240 nan 8.270 nan 0.000 0.477 43 L N 0.995 122.179 121.223 -0.066 0.000 2.456 43 L HA -0.037 4.292 4.340 -0.018 0.000 0.224 43 L C 0.978 177.874 176.870 0.045 0.000 1.148 43 L CA 0.490 55.328 54.840 -0.002 0.000 0.825 43 L CB -0.369 41.694 42.059 0.006 0.000 0.937 43 L HN 0.136 nan 8.230 nan 0.000 0.450 44 S N -1.160 114.579 115.700 0.065 0.000 2.565 44 S HA 0.236 4.695 4.470 -0.018 0.000 0.290 44 S C 0.939 175.663 174.600 0.207 0.000 1.150 44 S CA -0.835 57.444 58.200 0.130 0.000 1.058 44 S CB 2.221 65.515 63.200 0.156 0.000 1.032 44 S HN 0.176 nan 8.310 nan 0.000 0.510 45 R N 1.201 121.792 120.500 0.152 0.000 2.096 45 R HA -0.108 4.222 4.340 -0.018 0.000 0.235 45 R C 1.984 178.411 176.300 0.211 0.000 1.127 45 R CA 1.988 58.156 56.100 0.114 0.000 0.968 45 R CB -0.648 29.570 30.300 -0.136 0.000 0.861 45 R HN 0.853 nan 8.270 nan 0.000 0.440 46 S N -1.227 114.657 115.700 0.306 0.000 2.489 46 S HA -0.058 4.402 4.470 -0.018 0.000 0.228 46 S C 0.055 174.814 174.600 0.265 0.000 0.995 46 S CA 0.735 59.080 58.200 0.241 0.000 0.934 46 S CB -0.101 63.230 63.200 0.218 0.000 0.771 46 S HN 0.623 nan 8.310 nan 0.000 0.522 47 H N -1.534 117.600 119.070 0.106 0.000 3.109 47 H HA -0.095 4.451 4.556 -0.018 0.000 0.245 47 H C 0.565 175.951 175.328 0.097 0.000 1.187 47 H CA 0.552 56.656 56.048 0.093 0.000 1.136 47 H CB -1.982 27.829 29.762 0.081 0.000 1.243 47 H HN 0.362 nan 8.280 nan 0.000 0.328 48 V N -0.394 119.642 119.914 0.203 0.000 3.548 48 V HA 0.239 4.348 4.120 -0.018 0.000 0.279 48 V C 0.572 176.744 176.094 0.129 0.000 1.446 48 V CA 0.493 62.885 62.300 0.154 0.000 1.023 48 V CB 0.556 32.459 31.823 0.133 0.000 0.820 48 V HN 0.159 nan 8.190 nan 0.000 0.438 49 L N 1.094 122.390 121.223 0.122 0.000 2.325 49 L HA 0.616 4.945 4.340 -0.018 0.000 0.281 49 L C 0.070 176.966 176.870 0.043 0.000 1.004 49 L CA -0.036 54.853 54.840 0.082 0.000 0.823 49 L CB 1.977 44.091 42.059 0.092 0.000 1.236 49 L HN 0.221 nan 8.230 nan 0.000 0.415 50 S N 0.308 116.007 115.700 -0.002 0.000 2.726 50 S HA 0.334 4.793 4.470 -0.018 0.000 0.308 50 S C 1.064 175.531 174.600 -0.222 0.000 1.115 50 S CA -0.780 57.367 58.200 -0.089 0.000 0.965 50 S CB 1.439 64.603 63.200 -0.060 0.000 1.145 50 S HN 0.660 nan 8.310 nan 0.000 0.532 51 C N 0.988 120.013 119.300 -0.459 0.000 2.413 51 C HA -0.056 4.393 4.460 -0.018 0.000 0.276 51 C C 2.717 177.336 174.990 -0.619 0.000 1.248 51 C CA 1.498 60.109 59.018 -0.679 0.000 1.742 51 C CB -2.051 24.798 27.740 -1.485 0.000 2.017 51 C HN 1.048 nan 8.230 nan 0.000 0.481 52 N N 0.729 118.995 118.700 -0.723 0.000 2.348 52 N HA -0.132 4.597 4.740 -0.018 0.000 0.185 52 N C 1.444 176.903 175.510 -0.086 0.000 1.019 52 N CA 1.749 54.637 53.050 -0.270 0.000 0.880 52 N CB -0.200 38.067 38.487 -0.366 0.000 0.965 52 N HN 0.513 nan 8.380 nan 0.000 0.437 53 T N -1.143 113.353 114.554 -0.097 0.000 2.665 53 T HA -0.154 4.185 4.350 -0.018 0.000 0.268 53 T C 1.718 176.361 174.700 -0.096 0.000 1.035 53 T CA 1.475 63.550 62.100 -0.042 0.000 1.151 53 T CB -0.496 68.356 68.868 -0.025 0.000 0.862 53 T HN 0.411 nan 8.240 nan 0.000 0.438 54 C N 0.313 119.502 119.300 -0.186 0.000 2.791 54 C HA 0.199 4.648 4.460 -0.018 0.000 0.270 54 C C 0.937 175.572 174.990 -0.592 0.000 1.257 54 C CA -0.496 58.308 59.018 -0.355 0.000 1.699 54 C CB -0.793 26.702 27.740 -0.409 0.000 1.904 54 C HN 0.563 nan 8.230 nan 0.000 0.603 55 H N 0.404 119.419 119.070 -0.092 0.000 2.779 55 H HA 0.174 4.719 4.556 -0.018 0.000 0.230 55 H C -0.220 175.079 175.328 -0.047 0.000 1.365 55 H CA -0.263 55.735 56.048 -0.084 0.000 1.086 55 H CB -0.358 29.385 29.762 -0.032 0.000 2.038 55 H HN 0.281 nan 8.280 nan 0.000 0.558 56 N N 2.414 121.126 118.700 0.020 0.000 2.386 56 N HA -0.072 4.657 4.740 -0.018 0.000 0.273 56 N C 1.692 177.256 175.510 0.090 0.000 1.331 56 N CA 0.249 53.345 53.050 0.077 0.000 0.891 56 N CB 0.993 39.517 38.487 0.061 0.000 1.139 56 N HN 0.269 nan 8.380 nan 0.000 0.487 57 V N 2.666 122.712 119.914 0.219 0.000 2.720 57 V HA -0.014 4.095 4.120 -0.018 0.000 0.256 57 V C 1.918 178.235 176.094 0.372 0.000 1.082 57 V CA 1.863 64.395 62.300 0.387 0.000 1.101 57 V CB -0.845 31.275 31.823 0.496 0.000 0.693 57 V HN 0.548 nan 8.190 nan 0.000 0.479 58 G N 0.829 109.782 108.800 0.255 0.000 2.650 58 G HA2 0.025 3.974 3.960 -0.018 0.000 0.214 58 G HA3 0.025 3.974 3.960 -0.018 0.000 0.214 58 G C 1.074 176.068 174.900 0.156 0.000 1.136 58 G CA 1.025 46.245 45.100 0.200 0.000 0.789 58 G HN 0.799 nan 8.290 nan 0.000 0.536 59 T N -3.875 110.755 114.554 0.127 0.000 3.516 59 T HA 0.479 4.819 4.350 -0.018 0.000 0.245 59 T C 1.166 175.895 174.700 0.047 0.000 1.077 59 T CA 0.474 62.623 62.100 0.083 0.000 1.222 59 T CB 0.296 69.198 68.868 0.056 0.000 1.045 59 T HN 1.122 nan 8.240 nan 0.000 0.585 60 G N 0.462 109.330 108.800 0.114 0.000 2.148 60 G HA2 0.075 4.024 3.960 -0.018 0.000 0.254 60 G HA3 0.075 4.024 3.960 -0.018 0.000 0.254 60 G C 1.151 175.846 174.900 -0.341 0.000 0.981 60 G CA 0.353 45.500 45.100 0.077 0.000 0.670 60 G HN 2.071 nan 8.290 nan 0.000 0.528 61 G N -1.935 106.504 108.800 -0.602 0.000 2.148 61 G HA2 0.259 4.208 3.960 -0.018 0.000 0.254 61 G HA3 0.259 4.208 3.960 -0.018 0.000 0.254 61 G C 0.603 175.315 174.900 -0.313 0.000 0.981 61 G CA 1.258 45.798 45.100 -0.934 0.000 0.670 61 G HN 2.401 nan 8.290 nan 0.000 0.528 62 A N -0.667 122.047 122.820 -0.178 0.000 2.485 62 A HA 0.770 5.079 4.320 -0.018 0.000 0.292 62 A C 0.723 178.238 177.584 -0.114 0.000 1.147 62 A CA 0.544 52.510 52.037 -0.117 0.000 0.750 62 A CB 0.937 19.878 19.000 -0.098 0.000 1.331 62 A HN 0.491 nan 8.150 nan 0.000 0.419 63 D N -0.542 119.771 120.400 -0.144 0.000 2.354 63 D HA 0.012 4.641 4.640 -0.018 0.000 0.209 63 D C -0.161 176.101 176.300 -0.062 0.000 1.015 63 D CA 0.338 54.276 54.000 -0.102 0.000 0.867 63 D CB -0.200 40.519 40.800 -0.136 0.000 0.933 63 D HN 0.355 nan 8.370 nan 0.000 0.520 64 N N -0.631 118.015 118.700 -0.090 0.000 2.738 64 N HA -0.135 4.594 4.740 -0.018 0.000 0.249 64 N C -1.286 174.217 175.510 -0.013 0.000 1.047 64 N CA 0.445 53.443 53.050 -0.086 0.000 0.707 64 N CB -1.531 36.947 38.487 -0.015 0.000 0.937 64 N HN 0.254 nan 8.380 nan 0.000 0.545 65 V N -0.263 119.610 119.914 -0.067 0.000 2.962 65 V HA 0.376 4.486 4.120 -0.018 0.000 0.313 65 V C -1.477 174.550 176.094 -0.112 0.000 1.099 65 V CA -1.558 60.746 62.300 0.007 0.000 0.971 65 V CB 2.284 34.094 31.823 -0.021 0.000 1.028 65 V HN -0.130 nan 8.190 nan 0.000 0.430 66 P HA -0.072 nan 4.420 nan 0.000 0.213 66 P C 0.262 177.479 177.300 -0.138 0.000 1.170 66 P CA 1.440 64.441 63.100 -0.164 0.000 0.902 66 P CB 0.055 31.737 31.700 -0.030 0.000 0.789 67 T N -4.558 109.942 114.554 -0.089 0.000 2.893 67 T HA 0.527 4.866 4.350 -0.018 0.000 0.293 67 T C -0.163 174.478 174.700 -0.098 0.000 1.027 67 T CA -0.853 61.201 62.100 -0.077 0.000 0.988 67 T CB 1.312 70.147 68.868 -0.055 0.000 1.043 67 T HN -0.237 nan 8.240 nan 0.000 0.461 68 S N 1.306 116.951 115.700 -0.092 0.000 2.568 68 S HA 0.332 4.791 4.470 -0.018 0.000 0.282 68 S C 0.264 174.762 174.600 -0.170 0.000 1.338 68 S CA -0.737 57.385 58.200 -0.130 0.000 1.045 68 S CB 0.358 63.492 63.200 -0.110 0.000 0.873 68 S HN 0.683 nan 8.310 nan 0.000 0.516 69 V N 2.904 122.668 119.914 -0.250 0.000 2.350 69 V HA 0.605 4.715 4.120 -0.018 0.000 0.276 69 V C 0.911 176.875 176.094 -0.218 0.000 1.028 69 V CA -0.195 61.879 62.300 -0.376 0.000 0.860 69 V CB 0.680 32.052 31.823 -0.752 0.000 0.990 69 V HN 1.015 nan 8.190 nan 0.000 0.453 70 G N 2.403 111.132 108.800 -0.117 0.000 3.135 70 G HA2 0.360 4.309 3.960 -0.018 0.000 0.159 70 G HA3 0.360 4.309 3.960 -0.018 0.000 0.159 70 G C -0.503 174.445 174.900 0.081 0.000 1.244 70 G CA -0.828 44.274 45.100 0.004 0.000 0.965 70 G HN 0.723 nan 8.290 nan 0.000 0.599 71 H N -0.444 118.668 119.070 0.070 0.000 3.094 71 H HA 0.320 4.865 4.556 -0.017 0.000 0.320 71 H C 1.572 176.979 175.328 0.133 0.000 1.000 71 H CA 1.740 57.863 56.048 0.126 0.000 1.413 71 H CB 0.336 30.201 29.762 0.173 0.000 1.405 71 H HN 1.137 nan 8.280 nan 0.000 0.586 72 G N 4.739 113.401 108.800 -0.231 0.000 2.203 72 G HA2 -0.321 3.628 3.960 -0.018 0.000 0.263 72 G HA3 -0.321 3.628 3.960 -0.018 0.000 0.263 72 G C 0.573 175.603 174.900 0.216 0.000 1.012 72 G CA 0.370 45.465 45.100 -0.009 0.000 0.749 72 G HN 1.063 nan 8.290 nan 0.000 0.512 73 W N -0.853 120.425 121.300 -0.037 0.000 4.034 73 W HA -0.214 4.435 4.660 -0.019 0.000 0.345 73 W C 0.060 176.586 176.519 0.011 0.000 1.308 73 W CA 1.102 58.443 57.345 -0.007 0.000 0.740 73 W CB -1.320 28.135 29.460 -0.008 0.000 2.404 73 W HN 0.635 nan 8.180 nan 0.000 1.353 74 Q N 1.360 121.199 119.800 0.064 0.000 2.294 74 Q HA 0.223 4.553 4.340 -0.018 0.000 0.257 74 Q C 0.198 176.152 176.000 -0.077 0.000 0.955 74 Q CA 0.200 56.014 55.803 0.017 0.000 0.936 74 Q CB 0.948 29.713 28.738 0.045 0.000 1.188 74 Q HN 0.020 nan 8.270 nan 0.000 0.420 75 K N 1.275 121.619 120.400 -0.093 0.000 2.234 75 K HA 0.351 4.660 4.320 -0.018 0.000 0.282 75 K C 0.353 176.923 176.600 -0.050 0.000 1.039 75 K CA -0.336 55.884 56.287 -0.113 0.000 0.928 75 K CB 1.128 33.559 32.500 -0.116 0.000 1.039 75 K HN 0.658 nan 8.250 nan 0.000 0.470 76 G N 2.165 110.940 108.800 -0.042 0.000 2.588 76 G HA2 0.132 4.082 3.960 -0.018 0.000 0.281 76 G HA3 0.132 4.082 3.960 -0.018 0.000 0.281 76 G C -1.414 173.488 174.900 0.004 0.000 1.236 76 G CA -1.071 44.025 45.100 -0.008 0.000 0.969 76 G HN 0.430 nan 8.290 nan 0.000 0.504 77 P HA 0.011 nan 4.420 nan 0.000 0.221 77 P C 0.461 177.788 177.300 0.044 0.000 1.150 77 P CA 0.850 63.976 63.100 0.043 0.000 0.800 77 P CB 0.455 32.195 31.700 0.066 0.000 0.787 78 R N -0.378 120.154 120.500 0.054 0.000 2.807 78 R HA 0.330 4.659 4.340 -0.018 0.000 0.276 78 R C 0.224 176.555 176.300 0.051 0.000 0.979 78 R CA -0.880 55.248 56.100 0.046 0.000 0.928 78 R CB 1.173 31.553 30.300 0.134 0.000 1.191 78 R HN -0.057 nan 8.270 nan 0.000 0.471 79 N N 1.215 119.920 118.700 0.009 0.000 2.483 79 N HA -0.032 4.697 4.740 -0.018 0.000 0.264 79 N C -0.671 175.029 175.510 0.316 0.000 1.197 79 N CA 0.151 53.245 53.050 0.073 0.000 0.927 79 N CB 0.875 39.353 38.487 -0.015 0.000 1.065 79 N HN 0.582 nan 8.380 nan 0.000 0.461 80 S N 4.065 119.852 115.700 0.145 0.000 2.499 80 S HA 0.408 4.867 4.470 -0.018 0.000 0.275 80 S C -2.490 172.205 174.600 0.159 0.000 1.257 80 S CA -1.128 57.165 58.200 0.155 0.000 1.050 80 S CB 1.335 64.459 63.200 -0.126 0.000 0.937 80 S HN 0.419 nan 8.310 nan 0.000 0.490 81 P HA 0.297 nan 4.420 nan 0.000 0.277 81 P C 0.040 177.372 177.300 0.052 0.000 1.271 81 P CA -0.548 62.571 63.100 0.033 0.000 0.795 81 P CB 0.286 31.844 31.700 -0.237 0.000 1.101 82 T N -0.726 113.800 114.554 -0.046 0.000 2.913 82 T HA 0.143 4.482 4.350 -0.018 0.000 0.297 82 T C 1.236 175.844 174.700 -0.152 0.000 1.029 82 T CA -0.381 61.647 62.100 -0.120 0.000 1.104 82 T CB -0.076 68.685 68.868 -0.178 0.000 0.964 82 T HN 0.225 nan 8.240 nan 0.000 0.532 83 V N 2.721 122.488 119.914 -0.246 0.000 3.306 83 V HA 0.326 4.435 4.120 -0.018 0.000 0.264 83 V C 0.540 176.606 176.094 -0.048 0.000 1.149 83 V CA 0.187 62.355 62.300 -0.220 0.000 1.143 83 V CB -1.092 30.601 31.823 -0.217 0.000 0.767 83 V HN 0.637 nan 8.190 nan 0.000 0.476 84 F N 2.833 122.728 119.950 -0.091 0.000 2.495 84 F HA 0.447 4.962 4.527 -0.019 0.000 0.365 84 F C 1.411 177.171 175.800 -0.066 0.000 1.090 84 F CA -0.392 57.551 58.000 -0.094 0.000 1.235 84 F CB -0.543 38.423 39.000 -0.056 0.000 1.119 84 F HN 0.235 nan 8.300 nan 0.000 0.562 85 N N 0.216 118.991 118.700 0.124 0.000 2.936 85 N HA -0.237 4.492 4.740 -0.018 0.000 0.236 85 N C 1.185 176.707 175.510 0.020 0.000 0.930 85 N CA 0.950 54.083 53.050 0.138 0.000 0.966 85 N CB -1.145 37.493 38.487 0.252 0.000 1.090 85 N HN 0.641 nan 8.380 nan 0.000 0.592 86 A N 0.679 123.453 122.820 -0.077 0.000 2.024 86 A HA -0.077 4.232 4.320 -0.018 0.000 0.220 86 A C 2.240 179.705 177.584 -0.197 0.000 1.164 86 A CA 2.011 53.971 52.037 -0.128 0.000 0.643 86 A CB -0.558 18.345 19.000 -0.163 0.000 0.806 86 A HN 0.344 nan 8.150 nan 0.000 0.451 87 V N -3.079 116.620 119.914 -0.358 0.000 2.453 87 V HA -0.259 3.850 4.120 -0.018 0.000 0.252 87 V C 2.007 177.867 176.094 -0.389 0.000 1.068 87 V CA 1.922 63.948 62.300 -0.457 0.000 1.070 87 V CB -1.418 29.956 31.823 -0.748 0.000 0.664 87 V HN 0.461 nan 8.190 nan 0.000 0.461 88 F N 0.099 120.026 119.950 -0.037 0.000 2.789 88 F HA 0.283 4.800 4.527 -0.016 0.000 0.300 88 F C 1.217 177.004 175.800 -0.022 0.000 1.132 88 F CA -0.786 57.201 58.000 -0.022 0.000 1.404 88 F CB -0.759 38.236 39.000 -0.009 0.000 1.114 88 F HN 0.166 nan 8.300 nan 0.000 0.584 89 N N 0.677 119.427 118.700 0.084 0.000 2.525 89 N HA 0.187 4.916 4.740 -0.018 0.000 0.271 89 N C 1.291 176.808 175.510 0.012 0.000 1.194 89 N CA 0.529 53.601 53.050 0.038 0.000 0.964 89 N CB 1.309 39.789 38.487 -0.011 0.000 1.126 89 N HN 0.103 nan 8.380 nan 0.000 0.452 90 A N 0.845 123.662 122.820 -0.004 0.000 2.015 90 A HA 0.274 4.583 4.320 -0.018 0.000 0.219 90 A C 0.756 178.347 177.584 0.011 0.000 1.163 90 A CA 1.517 53.549 52.037 -0.009 0.000 0.646 90 A CB -0.027 18.942 19.000 -0.052 0.000 0.806 90 A HN 0.760 nan 8.150 nan 0.000 0.448 91 A N -1.863 120.969 122.820 0.020 0.000 2.599 91 A HA 0.638 4.947 4.320 -0.018 0.000 0.290 91 A C -1.505 176.099 177.584 0.034 0.000 1.101 91 A CA -0.716 51.360 52.037 0.066 0.000 0.674 91 A CB 0.689 19.801 19.000 0.187 0.000 1.277 91 A HN 0.064 nan 8.150 nan 0.000 0.419 92 Q N -0.343 119.468 119.800 0.020 0.000 2.297 92 Q HA 0.806 5.135 4.340 -0.018 0.000 0.268 92 Q C -1.214 174.802 176.000 0.026 0.000 1.045 92 Q CA -0.283 55.448 55.803 -0.119 0.000 0.861 92 Q CB 1.350 29.897 28.738 -0.319 0.000 1.344 92 Q HN 0.811 nan 8.270 nan 0.000 0.452 93 F N -2.036 117.917 119.950 0.004 0.000 2.183 93 F HA -0.235 4.280 4.527 -0.020 0.000 0.318 93 F C 0.396 176.256 175.800 0.100 0.000 1.287 93 F CA -0.151 57.879 58.000 0.050 0.000 0.912 93 F CB -0.726 38.343 39.000 0.116 0.000 4.135 93 F HN 0.740 nan 8.300 nan 0.000 0.138 94 W N 0.346 121.890 121.300 0.405 0.000 2.359 94 W HA -0.162 4.487 4.660 -0.018 0.000 0.275 94 W C 1.854 178.580 176.519 0.345 0.000 1.217 94 W CA 1.536 59.108 57.345 0.379 0.000 1.196 94 W CB -0.250 29.458 29.460 0.414 0.000 1.129 94 W HN 0.555 nan 8.180 nan 0.000 0.566 95 D N -2.023 118.629 120.400 0.419 0.000 2.440 95 D HA 0.201 4.830 4.640 -0.018 0.000 0.216 95 D C 1.574 177.915 176.300 0.068 0.000 1.150 95 D CA 0.228 54.311 54.000 0.138 0.000 0.832 95 D CB -0.503 40.284 40.800 -0.021 0.000 0.992 95 D HN 0.039 nan 8.370 nan 0.000 0.502 96 G N 2.361 111.345 108.800 0.306 0.000 2.296 96 G HA2 -0.435 3.514 3.960 -0.018 0.000 0.282 96 G HA3 -0.435 3.514 3.960 -0.018 0.000 0.282 96 G C 1.056 176.069 174.900 0.190 0.000 1.014 96 G CA 0.724 46.026 45.100 0.337 0.000 0.812 96 G HN 0.637 nan 8.290 nan 0.000 0.508 97 R N -0.855 119.768 120.500 0.205 0.000 2.307 97 R HA 0.531 4.860 4.340 -0.018 0.000 0.199 97 R C 0.976 177.395 176.300 0.200 0.000 1.000 97 R CA 0.919 57.091 56.100 0.121 0.000 1.023 97 R CB 0.263 30.573 30.300 0.016 0.000 0.908 97 R HN 0.955 nan 8.270 nan 0.000 0.473 98 A N 1.265 124.270 122.820 0.307 0.000 2.331 98 A HA 0.278 4.587 4.320 -0.018 0.000 0.320 98 A C 0.301 177.946 177.584 0.101 0.000 1.138 98 A CA -0.866 51.297 52.037 0.211 0.000 0.790 98 A CB 1.687 20.836 19.000 0.249 0.000 1.206 98 A HN 0.218 nan 8.150 nan 0.000 0.470 99 K N 0.766 121.207 120.400 0.068 0.000 2.057 99 K HA -0.143 4.166 4.320 -0.018 0.000 0.207 99 K C 0.125 176.732 176.600 0.011 0.000 1.049 99 K CA 2.251 58.563 56.287 0.042 0.000 0.931 99 K CB 0.008 32.528 32.500 0.033 0.000 0.714 99 K HN 0.963 nan 8.250 nan 0.000 0.440 100 D N -3.427 116.966 120.400 -0.010 0.000 2.759 100 D HA 0.074 4.704 4.640 -0.018 0.000 0.321 100 D C 0.602 176.855 176.300 -0.079 0.000 1.267 100 D CA -0.733 53.239 54.000 -0.046 0.000 0.933 100 D CB 0.231 41.010 40.800 -0.035 0.000 1.431 100 D HN -0.144 nan 8.370 nan 0.000 0.504 101 L N -0.044 121.119 121.223 -0.099 0.000 2.093 101 L HA 0.095 4.424 4.340 -0.018 0.000 0.208 101 L C 2.412 179.233 176.870 -0.083 0.000 1.085 101 L CA 1.709 56.477 54.840 -0.120 0.000 0.755 101 L CB -0.708 41.278 42.059 -0.122 0.000 0.904 101 L HN 0.717 nan 8.230 nan 0.000 0.435 102 G N -0.215 108.552 108.800 -0.055 0.000 2.480 102 G HA2 -0.257 3.692 3.960 -0.018 0.000 0.216 102 G HA3 -0.257 3.692 3.960 -0.018 0.000 0.216 102 G C 1.416 176.287 174.900 -0.048 0.000 1.200 102 G CA 0.487 45.561 45.100 -0.043 0.000 0.782 102 G HN 0.248 nan 8.290 nan 0.000 0.554 103 E N 0.173 120.360 120.200 -0.022 0.000 2.153 103 E HA -0.123 4.216 4.350 -0.018 0.000 0.194 103 E C 2.495 179.125 176.600 0.049 0.000 0.988 103 E CA 0.760 57.169 56.400 0.016 0.000 0.811 103 E CB -0.324 29.401 29.700 0.041 0.000 0.746 103 E HN 0.514 nan 8.360 nan 0.000 0.466 104 Q N 0.812 120.607 119.800 -0.009 0.000 2.050 104 Q HA -0.069 4.261 4.340 -0.018 0.000 0.202 104 Q C 1.981 177.999 176.000 0.030 0.000 0.980 104 Q CA 1.661 57.435 55.803 -0.048 0.000 0.840 104 Q CB -0.278 28.238 28.738 -0.369 0.000 0.898 104 Q HN 0.173 nan 8.270 nan 0.000 0.424 105 A N 1.058 123.858 122.820 -0.034 0.000 2.076 105 A HA -0.189 4.120 4.320 -0.018 0.000 0.220 105 A C 2.022 179.612 177.584 0.011 0.000 1.160 105 A CA 1.607 53.627 52.037 -0.027 0.000 0.653 105 A CB -0.354 18.606 19.000 -0.067 0.000 0.801 105 A HN 0.427 nan 8.150 nan 0.000 0.455 106 K N -0.765 119.652 120.400 0.029 0.000 2.217 106 K HA -0.009 4.300 4.320 -0.018 0.000 0.202 106 K C 2.144 178.906 176.600 0.270 0.000 1.051 106 K CA 0.667 57.036 56.287 0.136 0.000 0.952 106 K CB -0.301 32.278 32.500 0.131 0.000 0.736 106 K HN 0.448 nan 8.250 nan 0.000 0.453 107 G N 2.805 111.756 108.800 0.252 0.000 2.552 107 G HA2 -0.210 3.739 3.960 -0.018 0.000 0.216 107 G HA3 -0.210 3.739 3.960 -0.018 0.000 0.216 107 G C -0.979 174.042 174.900 0.201 0.000 1.240 107 G CA 0.675 45.920 45.100 0.241 0.000 0.796 107 G HN 0.175 nan 8.290 nan 0.000 0.568 108 P HA -0.143 nan 4.420 nan 0.000 0.216 108 P C 1.876 179.258 177.300 0.138 0.000 1.157 108 P CA 1.095 64.291 63.100 0.161 0.000 0.880 108 P CB -0.167 31.616 31.700 0.137 0.000 0.791 109 I N -0.469 120.200 120.570 0.165 0.000 2.208 109 I HA -0.244 3.915 4.170 -0.018 0.000 0.245 109 I C 2.471 178.673 176.117 0.141 0.000 1.097 109 I CA 1.784 63.191 61.300 0.178 0.000 1.363 109 I CB -0.832 37.356 38.000 0.314 0.000 1.051 109 I HN 0.003 nan 8.210 nan 0.000 0.413 110 Q N -0.610 119.274 119.800 0.139 0.000 2.356 110 Q HA 0.066 4.395 4.340 -0.018 0.000 0.205 110 Q C 0.527 176.566 176.000 0.065 0.000 0.901 110 Q CA -0.181 55.666 55.803 0.074 0.000 0.938 110 Q CB -0.017 28.748 28.738 0.046 0.000 1.081 110 Q HN 0.340 nan 8.270 nan 0.000 0.517 111 N N 1.174 119.917 118.700 0.071 0.000 2.452 111 N HA -0.039 4.690 4.740 -0.018 0.000 0.266 111 N C 0.832 176.342 175.510 0.001 0.000 1.175 111 N CA 0.197 53.266 53.050 0.032 0.000 0.945 111 N CB 1.291 39.806 38.487 0.047 0.000 1.063 111 N HN 0.116 nan 8.380 nan 0.000 0.472 112 S N 2.013 117.656 115.700 -0.095 0.000 2.447 112 S HA -0.127 4.332 4.470 -0.018 0.000 0.233 112 S C 1.538 175.995 174.600 -0.238 0.000 1.006 112 S CA 1.194 59.190 58.200 -0.341 0.000 0.957 112 S CB -0.367 62.566 63.200 -0.445 0.000 0.773 112 S HN 0.438 nan 8.310 nan 0.000 0.507 113 V N -2.317 117.552 119.914 -0.075 0.000 3.621 113 V HA 0.428 4.537 4.120 -0.018 0.000 0.285 113 V C 0.982 177.103 176.094 0.044 0.000 1.346 113 V CA -0.034 62.263 62.300 -0.005 0.000 1.104 113 V CB -0.496 31.320 31.823 -0.012 0.000 0.913 113 V HN 0.393 nan 8.190 nan 0.000 0.432 114 E N 0.212 120.449 120.200 0.062 0.000 3.332 114 E HA 0.359 4.699 4.350 -0.018 0.000 0.315 114 E C 1.578 178.261 176.600 0.139 0.000 0.803 114 E CA 0.154 56.604 56.400 0.084 0.000 1.261 114 E CB 0.085 29.831 29.700 0.076 0.000 2.649 114 E HN 0.286 nan 8.360 nan 0.000 0.554 115 M N 0.098 119.775 119.600 0.130 0.000 2.435 115 M HA 0.048 4.517 4.480 -0.018 0.000 0.265 115 M C 0.098 176.500 176.300 0.171 0.000 1.104 115 M CA 0.487 55.877 55.300 0.151 0.000 1.140 115 M CB 0.151 32.817 32.600 0.110 0.000 1.372 115 M HN 0.379 nan 8.290 nan 0.000 0.456 116 H N 0.749 119.803 119.070 -0.026 0.000 2.756 116 H HA -0.126 4.419 4.556 -0.018 0.000 0.315 116 H C -0.340 174.913 175.328 -0.125 0.000 1.210 116 H CA 0.461 56.422 56.048 -0.146 0.000 1.150 116 H CB -1.425 28.076 29.762 -0.433 0.000 1.463 116 H HN 0.349 nan 8.280 nan 0.000 0.427 117 S N -1.159 114.559 115.700 0.030 0.000 2.795 117 S HA 0.897 5.356 4.470 -0.018 0.000 0.308 117 S C 0.109 174.677 174.600 -0.054 0.000 1.098 117 S CA 0.248 58.425 58.200 -0.038 0.000 0.934 117 S CB 1.625 64.835 63.200 0.016 0.000 1.300 117 S HN 0.827 nan 8.310 nan 0.000 0.566 118 T N -1.071 113.419 114.554 -0.106 0.000 2.864 118 T HA 0.555 4.895 4.350 -0.018 0.000 0.299 118 T C -2.539 171.957 174.700 -0.341 0.000 1.166 118 T CA -1.492 60.483 62.100 -0.209 0.000 1.007 118 T CB 0.957 69.723 68.868 -0.171 0.000 1.219 118 T HN 0.269 nan 8.240 nan 0.000 0.506 119 P HA -0.192 nan 4.420 nan 0.000 0.216 119 P C 1.659 178.794 177.300 -0.275 0.000 1.157 119 P CA 1.389 64.029 63.100 -0.767 0.000 0.880 119 P CB 0.128 31.335 31.700 -0.822 0.000 0.791 120 Q N -0.831 118.844 119.800 -0.209 0.000 2.050 120 Q HA -0.180 4.149 4.340 -0.018 0.000 0.202 120 Q C 2.045 177.993 176.000 -0.086 0.000 0.980 120 Q CA 1.258 56.989 55.803 -0.121 0.000 0.840 120 Q CB -0.787 27.890 28.738 -0.102 0.000 0.898 120 Q HN 0.070 nan 8.270 nan 0.000 0.424 121 L N 0.069 121.240 121.223 -0.086 0.000 2.046 121 L HA -0.131 4.199 4.340 -0.018 0.000 0.208 121 L C 2.199 179.055 176.870 -0.023 0.000 1.077 121 L CA 1.323 56.135 54.840 -0.046 0.000 0.747 121 L CB -0.526 41.505 42.059 -0.046 0.000 0.896 121 L HN 0.144 nan 8.230 nan 0.000 0.432 122 V N -0.250 119.651 119.914 -0.023 0.000 2.261 122 V HA -0.307 3.803 4.120 -0.018 0.000 0.246 122 V C 2.491 178.564 176.094 -0.036 0.000 1.047 122 V CA 2.103 64.408 62.300 0.008 0.000 1.015 122 V CB -0.526 31.367 31.823 0.117 0.000 0.642 122 V HN 0.505 nan 8.190 nan 0.000 0.446 123 E N -0.387 119.784 120.200 -0.049 0.000 2.070 123 E HA -0.351 3.988 4.350 -0.018 0.000 0.197 123 E C 2.268 178.821 176.600 -0.079 0.000 1.004 123 E CA 1.839 58.180 56.400 -0.098 0.000 0.805 123 E CB -0.202 29.445 29.700 -0.088 0.000 0.744 123 E HN 0.667 nan 8.360 nan 0.000 0.451 124 Q N 0.313 120.085 119.800 -0.048 0.000 2.124 124 Q HA -0.154 4.176 4.340 -0.018 0.000 0.202 124 Q C 1.946 177.946 176.000 -0.000 0.000 0.977 124 Q CA 1.891 57.680 55.803 -0.023 0.000 0.850 124 Q CB 0.065 28.794 28.738 -0.015 0.000 0.901 124 Q HN 0.175 nan 8.270 nan 0.000 0.429 125 T N 1.340 115.896 114.554 0.004 0.000 2.701 125 T HA -0.089 4.250 4.350 -0.018 0.000 0.263 125 T C 1.838 176.553 174.700 0.026 0.000 1.040 125 T CA 1.283 63.400 62.100 0.029 0.000 1.147 125 T CB -0.206 68.674 68.868 0.020 0.000 0.865 125 T HN 0.233 nan 8.240 nan 0.000 0.426 126 L N 0.737 121.934 121.223 -0.044 0.000 2.056 126 L HA 0.033 4.362 4.340 -0.018 0.000 0.207 126 L C 3.026 179.926 176.870 0.051 0.000 1.078 126 L CA 1.332 56.135 54.840 -0.062 0.000 0.749 126 L CB -0.981 40.936 42.059 -0.236 0.000 0.901 126 L HN 0.362 nan 8.230 nan 0.000 0.433 127 G N -0.481 108.310 108.800 -0.016 0.000 2.470 127 G HA2 -0.248 3.702 3.960 -0.018 0.000 0.220 127 G HA3 -0.248 3.702 3.960 -0.018 0.000 0.220 127 G C 1.719 176.654 174.900 0.058 0.000 1.121 127 G CA 0.945 46.053 45.100 0.014 0.000 0.766 127 G HN 0.507 nan 8.290 nan 0.000 0.553 128 S N -0.503 115.238 115.700 0.069 0.000 2.522 128 S HA 0.245 4.704 4.470 -0.018 0.000 0.227 128 S C 0.749 175.411 174.600 0.104 0.000 0.986 128 S CA -0.186 58.059 58.200 0.076 0.000 0.929 128 S CB -0.086 63.157 63.200 0.072 0.000 0.769 128 S HN 0.183 nan 8.310 nan 0.000 0.529 129 I N 2.342 123.007 120.570 0.158 0.000 2.354 129 I HA 0.347 4.506 4.170 -0.018 0.000 0.286 129 I C -1.946 174.264 176.117 0.154 0.000 1.007 129 I CA -2.586 58.818 61.300 0.173 0.000 1.167 129 I CB 2.126 40.293 38.000 0.279 0.000 1.320 129 I HN -0.069 nan 8.210 nan 0.000 0.458 130 P HA -0.190 nan 4.420 nan 0.000 0.216 130 P C 1.053 178.398 177.300 0.076 0.000 1.153 130 P CA 1.375 64.522 63.100 0.078 0.000 0.858 130 P CB 0.285 32.013 31.700 0.048 0.000 0.789 131 E N -2.004 118.207 120.200 0.018 0.000 2.160 131 E HA -0.204 4.136 4.350 -0.018 0.000 0.195 131 E C 1.839 178.446 176.600 0.012 0.000 0.991 131 E CA 1.174 57.550 56.400 -0.041 0.000 0.810 131 E CB -0.826 28.780 29.700 -0.156 0.000 0.742 131 E HN 0.360 nan 8.360 nan 0.000 0.466 132 Y N -0.327 120.053 120.300 0.133 0.000 2.243 132 Y HA -0.099 4.438 4.550 -0.022 0.000 0.293 132 Y C 2.225 178.327 175.900 0.336 0.000 1.124 132 Y CA 0.315 58.558 58.100 0.238 0.000 1.159 132 Y CB -0.565 38.060 38.460 0.274 0.000 1.008 132 Y HN -0.108 nan 8.280 nan 0.000 0.527 133 V N 0.348 120.491 119.914 0.381 0.000 2.282 133 V HA -0.350 3.759 4.120 -0.018 0.000 0.249 133 V C 2.053 178.300 176.094 0.255 0.000 1.057 133 V CA 2.417 64.882 62.300 0.274 0.000 1.032 133 V CB -0.688 31.231 31.823 0.159 0.000 0.645 133 V HN 0.380 nan 8.190 nan 0.000 0.447 134 D N -0.189 120.321 120.400 0.183 0.000 2.097 134 D HA -0.131 4.498 4.640 -0.018 0.000 0.197 134 D C 2.094 178.477 176.300 0.137 0.000 0.984 134 D CA 1.441 55.519 54.000 0.130 0.000 0.826 134 D CB -0.183 40.661 40.800 0.074 0.000 0.973 134 D HN 0.378 nan 8.370 nan 0.000 0.460 135 A N -0.514 122.392 122.820 0.143 0.000 1.877 135 A HA -0.096 4.213 4.320 -0.018 0.000 0.216 135 A C 2.082 179.721 177.584 0.092 0.000 1.186 135 A CA 1.099 53.182 52.037 0.077 0.000 0.620 135 A CB -1.217 17.802 19.000 0.032 0.000 0.822 135 A HN 0.351 nan 8.150 nan 0.000 0.443 136 F N -0.073 120.009 119.950 0.221 0.000 2.095 136 F HA -0.181 4.352 4.527 0.011 0.000 0.298 136 F C 2.583 178.550 175.800 0.278 0.000 1.104 136 F CA 1.978 60.162 58.000 0.306 0.000 1.232 136 F CB -0.350 38.791 39.000 0.235 0.000 0.987 136 F HN 0.111 nan 8.300 nan 0.000 0.475 137 R N 0.149 120.865 120.500 0.359 0.000 2.096 137 R HA -0.200 4.129 4.340 -0.018 0.000 0.240 137 R C 2.107 178.509 176.300 0.170 0.000 1.139 137 R CA 1.852 58.093 56.100 0.235 0.000 0.952 137 R CB -0.356 30.040 30.300 0.160 0.000 0.854 137 R HN 0.228 nan 8.270 nan 0.000 0.436 138 K N -0.353 120.114 120.400 0.112 0.000 2.155 138 K HA 0.005 4.314 4.320 -0.018 0.000 0.203 138 K C 1.918 178.500 176.600 -0.029 0.000 1.052 138 K CA 1.114 57.423 56.287 0.036 0.000 0.948 138 K CB 0.103 32.609 32.500 0.010 0.000 0.728 138 K HN 0.151 nan 8.250 nan 0.000 0.448 139 A N 0.080 122.854 122.820 -0.077 0.000 2.067 139 A HA 0.040 4.349 4.320 -0.018 0.000 0.217 139 A C 0.322 177.559 177.584 -0.578 0.000 1.156 139 A CA 0.737 52.552 52.037 -0.370 0.000 0.683 139 A CB 0.068 18.751 19.000 -0.529 0.000 0.808 139 A HN 0.188 nan 8.150 nan 0.000 0.455 140 F N -0.556 119.430 119.950 0.060 0.000 2.622 140 F HA 0.323 4.847 4.527 -0.005 0.000 0.338 140 F C -1.920 173.919 175.800 0.065 0.000 1.334 140 F CA -1.879 56.165 58.000 0.073 0.000 1.179 140 F CB 1.551 40.624 39.000 0.123 0.000 1.471 140 F HN 0.028 nan 8.300 nan 0.000 0.576 141 P HA -0.083 nan 4.420 nan 0.000 0.229 141 P C 0.995 178.353 177.300 0.098 0.000 1.160 141 P CA 0.969 64.130 63.100 0.101 0.000 0.777 141 P CB 0.420 32.150 31.700 0.049 0.000 0.814 142 K N -0.410 120.057 120.400 0.111 0.000 2.374 142 K HA 0.296 4.605 4.320 -0.018 0.000 0.196 142 K C 0.808 177.460 176.600 0.088 0.000 1.023 142 K CA -0.190 56.148 56.287 0.085 0.000 1.103 142 K CB 0.404 32.947 32.500 0.073 0.000 0.848 142 K HN 0.044 nan 8.250 nan 0.000 0.528 143 A N 0.331 123.221 122.820 0.117 0.000 2.301 143 A HA 0.505 4.814 4.320 -0.018 0.000 0.298 143 A C 1.296 178.918 177.584 0.063 0.000 1.185 143 A CA -0.128 51.962 52.037 0.089 0.000 0.830 143 A CB 0.781 19.842 19.000 0.103 0.000 1.112 143 A HN 0.241 nan 8.150 nan 0.000 0.508 144 G N 0.966 109.787 108.800 0.037 0.000 2.484 144 G HA2 -0.016 3.934 3.960 -0.018 0.000 0.218 144 G HA3 -0.016 3.934 3.960 -0.018 0.000 0.218 144 G C 0.817 175.725 174.900 0.013 0.000 1.130 144 G CA 0.668 45.783 45.100 0.025 0.000 0.784 144 G HN 0.618 nan 8.290 nan 0.000 0.543 145 K N 0.760 121.159 120.400 -0.001 0.000 2.762 145 K HA 0.289 4.598 4.320 -0.018 0.000 0.180 145 K C -1.706 174.862 176.600 -0.053 0.000 1.067 145 K CA -1.678 54.591 56.287 -0.031 0.000 0.973 145 K CB 1.652 34.122 32.500 -0.050 0.000 1.290 145 K HN -0.067 nan 8.250 nan 0.000 0.604 146 P HA -0.129 nan 4.420 nan 0.000 0.215 146 P C 0.325 177.565 177.300 -0.100 0.000 1.153 146 P CA 0.624 63.763 63.100 0.064 0.000 0.853 146 P CB 0.174 32.013 31.700 0.232 0.000 0.788 147 V N 1.450 121.231 119.914 -0.221 0.000 2.352 147 V HA 0.245 4.354 4.120 -0.018 0.000 0.253 147 V C 0.637 176.442 176.094 -0.481 0.000 1.083 147 V CA 0.235 62.150 62.300 -0.641 0.000 0.993 147 V CB -0.683 30.878 31.823 -0.436 0.000 1.111 147 V HN 0.267 nan 8.190 nan 0.000 0.490 148 S N 3.854 119.243 115.700 -0.518 0.000 2.607 148 S HA 0.523 4.983 4.470 -0.018 0.000 0.273 148 S C 0.215 174.710 174.600 -0.174 0.000 1.148 148 S CA -0.629 57.415 58.200 -0.260 0.000 0.833 148 S CB 1.414 64.515 63.200 -0.165 0.000 1.130 148 S HN 0.279 nan 8.310 nan 0.000 0.470 149 F N 1.792 121.631 119.950 -0.186 0.000 2.120 149 F HA -0.074 4.434 4.527 -0.031 0.000 0.300 149 F C 1.672 177.421 175.800 -0.084 0.000 1.095 149 F CA 2.276 60.208 58.000 -0.113 0.000 1.249 149 F CB -0.427 38.524 39.000 -0.081 0.000 0.995 149 F HN 0.696 nan 8.300 nan 0.000 0.480 150 D N -0.199 120.144 120.400 -0.095 0.000 2.144 150 D HA -0.154 4.475 4.640 -0.018 0.000 0.200 150 D C 1.856 178.023 176.300 -0.220 0.000 0.978 150 D CA 1.079 54.974 54.000 -0.176 0.000 0.833 150 D CB -0.501 40.250 40.800 -0.082 0.000 0.961 150 D HN 0.313 nan 8.370 nan 0.000 0.470 151 N N 0.351 118.870 118.700 -0.303 0.000 2.331 151 N HA -0.065 4.664 4.740 -0.018 0.000 0.180 151 N C 1.749 177.221 175.510 -0.063 0.000 1.019 151 N CA 0.177 52.896 53.050 -0.551 0.000 0.881 151 N CB -0.254 37.505 38.487 -1.212 0.000 0.972 151 N HN 0.243 nan 8.380 nan 0.000 0.435 152 M N 0.781 120.427 119.600 0.076 0.000 2.086 152 M HA -0.101 4.368 4.480 -0.018 0.000 0.261 152 M C 1.788 178.109 176.300 0.035 0.000 1.067 152 M CA 1.436 56.859 55.300 0.204 0.000 1.116 152 M CB -0.215 32.428 32.600 0.073 0.000 1.348 152 M HN 0.119 nan 8.290 nan 0.000 0.407 153 A N 0.751 123.482 122.820 -0.149 0.000 1.933 153 A HA -0.138 4.172 4.320 -0.018 0.000 0.218 153 A C 2.065 179.641 177.584 -0.013 0.000 1.175 153 A CA 1.405 53.353 52.037 -0.148 0.000 0.628 153 A CB -0.942 17.882 19.000 -0.294 0.000 0.814 153 A HN 0.621 nan 8.150 nan 0.000 0.444 154 L N -1.042 120.213 121.223 0.053 0.000 2.141 154 L HA -0.156 4.174 4.340 -0.018 0.000 0.209 154 L C 3.029 180.027 176.870 0.214 0.000 1.094 154 L CA 0.944 55.879 54.840 0.157 0.000 0.763 154 L CB -0.477 41.742 42.059 0.267 0.000 0.908 154 L HN 0.446 nan 8.230 nan 0.000 0.437 155 A N 0.163 123.158 122.820 0.291 0.000 1.897 155 A HA -0.097 4.212 4.320 -0.018 0.000 0.215 155 A C 2.203 179.865 177.584 0.131 0.000 1.181 155 A CA 1.066 53.217 52.037 0.191 0.000 0.620 155 A CB -0.454 18.645 19.000 0.164 0.000 0.821 155 A HN 0.293 nan 8.150 nan 0.000 0.443 156 I N -0.439 120.211 120.570 0.134 0.000 2.179 156 I HA -0.270 3.890 4.170 -0.018 0.000 0.242 156 I C 2.544 178.749 176.117 0.146 0.000 1.088 156 I CA 1.802 63.206 61.300 0.173 0.000 1.357 156 I CB -0.328 37.754 38.000 0.137 0.000 1.051 156 I HN 0.580 nan 8.210 nan 0.000 0.409 157 E N 1.495 121.735 120.200 0.068 0.000 2.065 157 E HA -0.323 4.016 4.350 -0.018 0.000 0.201 157 E C 2.223 178.823 176.600 -0.001 0.000 1.016 157 E CA 1.895 58.301 56.400 0.010 0.000 0.818 157 E CB -0.164 29.533 29.700 -0.005 0.000 0.749 157 E HN 0.465 nan 8.360 nan 0.000 0.453 158 A N 0.004 122.842 122.820 0.030 0.000 1.948 158 A HA -0.232 4.077 4.320 -0.018 0.000 0.220 158 A C 2.112 179.709 177.584 0.021 0.000 1.177 158 A CA 1.770 53.811 52.037 0.007 0.000 0.636 158 A CB -1.017 17.985 19.000 0.005 0.000 0.815 158 A HN 0.656 nan 8.150 nan 0.000 0.449 159 Y N 0.633 120.899 120.300 -0.057 0.000 2.109 159 Y HA -0.148 4.391 4.550 -0.018 0.000 0.285 159 Y C 2.232 178.061 175.900 -0.119 0.000 1.131 159 Y CA 2.038 60.092 58.100 -0.077 0.000 1.121 159 Y CB -0.609 37.821 38.460 -0.050 0.000 0.987 159 Y HN 0.468 nan 8.280 nan 0.000 0.495 160 E N 0.121 120.130 120.200 -0.320 0.000 2.130 160 E HA -0.252 4.087 4.350 -0.018 0.000 0.196 160 E C 2.263 178.658 176.600 -0.342 0.000 0.998 160 E CA 1.062 57.223 56.400 -0.398 0.000 0.806 160 E CB -0.395 29.203 29.700 -0.170 0.000 0.738 160 E HN 0.580 nan 8.360 nan 0.000 0.459 161 A N 1.137 123.802 122.820 -0.259 0.000 2.076 161 A HA -0.176 4.133 4.320 -0.018 0.000 0.220 161 A C 2.297 179.716 177.584 -0.275 0.000 1.160 161 A CA 1.905 53.781 52.037 -0.269 0.000 0.653 161 A CB -0.765 18.116 19.000 -0.198 0.000 0.801 161 A HN 0.393 nan 8.150 nan 0.000 0.455 162 T N -2.750 111.627 114.554 -0.295 0.000 3.081 162 T HA 0.351 4.690 4.350 -0.018 0.000 0.250 162 T C 0.479 175.007 174.700 -0.286 0.000 1.100 162 T CA -0.054 61.895 62.100 -0.252 0.000 1.038 162 T CB -0.330 68.417 68.868 -0.203 0.000 0.962 162 T HN 0.226 nan 8.240 nan 0.000 0.516 163 L N 3.431 124.443 121.223 -0.352 0.000 2.352 163 L HA 0.536 4.865 4.340 -0.018 0.000 0.272 163 L C -0.249 176.482 176.870 -0.232 0.000 1.109 163 L CA -0.883 53.750 54.840 -0.344 0.000 0.952 163 L CB 0.438 42.299 42.059 -0.331 0.000 1.314 163 L HN 0.205 nan 8.230 nan 0.000 0.427 164 V N -0.381 119.406 119.914 -0.212 0.000 3.001 164 V HA 0.783 4.892 4.120 -0.018 0.000 0.314 164 V C 0.132 176.146 176.094 -0.134 0.000 1.099 164 V CA -0.544 61.716 62.300 -0.067 0.000 0.989 164 V CB 2.052 33.919 31.823 0.073 0.000 1.040 164 V HN 0.527 nan 8.190 nan 0.000 0.434 165 T N 0.216 114.735 114.554 -0.058 0.000 3.241 165 T HA 0.592 4.931 4.350 -0.018 0.000 0.387 165 T C -2.614 172.059 174.700 -0.044 0.000 1.451 165 T CA -1.508 60.537 62.100 -0.092 0.000 1.363 165 T CB 0.748 69.568 68.868 -0.080 0.000 1.074 165 T HN 0.711 nan 8.240 nan 0.000 0.598 166 P HA 0.402 nan 4.420 nan 0.000 0.276 166 P C -0.174 177.105 177.300 -0.035 0.000 1.261 166 P CA 0.114 63.192 63.100 -0.038 0.000 0.800 166 P CB 0.386 32.064 31.700 -0.038 0.000 1.066 167 D N -2.577 117.805 120.400 -0.030 0.000 2.870 167 D HA -0.127 4.502 4.640 -0.018 0.000 0.228 167 D C -0.172 176.124 176.300 -0.008 0.000 1.147 167 D CA 1.061 55.049 54.000 -0.020 0.000 0.757 167 D CB -2.168 38.619 40.800 -0.021 0.000 1.091 167 D HN 0.535 nan 8.370 nan 0.000 0.429 168 S N -1.135 114.562 115.700 -0.005 0.000 2.563 168 S HA 0.213 4.672 4.470 -0.018 0.000 0.284 168 S C -1.203 173.420 174.600 0.038 0.000 1.331 168 S CA -0.786 57.419 58.200 0.010 0.000 1.047 168 S CB 1.475 64.680 63.200 0.009 0.000 0.859 168 S HN -0.159 nan 8.310 nan 0.000 0.514 169 P HA -0.189 nan 4.420 nan 0.000 0.218 169 P C 1.165 178.558 177.300 0.156 0.000 1.154 169 P CA 1.226 64.376 63.100 0.083 0.000 0.872 169 P CB -0.115 31.623 31.700 0.064 0.000 0.790 170 F N 0.643 120.588 119.950 -0.010 0.000 2.134 170 F HA -0.176 4.340 4.527 -0.018 0.000 0.299 170 F C 1.637 177.506 175.800 0.114 0.000 1.097 170 F CA 1.667 59.690 58.000 0.039 0.000 1.264 170 F CB -0.803 38.135 39.000 -0.102 0.000 1.001 170 F HN -0.154 nan 8.300 nan 0.000 0.479 171 D N 0.232 120.595 120.400 -0.062 0.000 2.144 171 D HA -0.125 4.504 4.640 -0.018 0.000 0.200 171 D C 2.464 178.705 176.300 -0.099 0.000 0.978 171 D CA 1.228 55.136 54.000 -0.153 0.000 0.833 171 D CB -0.391 40.366 40.800 -0.072 0.000 0.961 171 D HN 0.308 nan 8.370 nan 0.000 0.470 172 L N -0.307 120.908 121.223 -0.013 0.000 2.093 172 L HA -0.180 4.149 4.340 -0.018 0.000 0.208 172 L C 2.367 179.261 176.870 0.040 0.000 1.085 172 L CA 0.921 55.768 54.840 0.012 0.000 0.755 172 L CB -0.518 41.564 42.059 0.037 0.000 0.904 172 L HN 0.104 nan 8.230 nan 0.000 0.435 173 Y N 0.666 120.938 120.300 -0.047 0.000 2.114 173 Y HA -0.276 4.263 4.550 -0.018 0.000 0.284 173 Y C 2.381 178.298 175.900 0.029 0.000 1.143 173 Y CA 1.412 59.514 58.100 0.003 0.000 1.135 173 Y CB -0.241 38.242 38.460 0.039 0.000 0.980 173 Y HN -0.071 nan 8.280 nan 0.000 0.499 174 L N 1.149 122.200 121.223 -0.287 0.000 2.013 174 L HA -0.264 4.065 4.340 -0.018 0.000 0.212 174 L C 2.200 178.977 176.870 -0.155 0.000 1.073 174 L CA 1.947 56.556 54.840 -0.384 0.000 0.753 174 L CB -0.948 40.853 42.059 -0.431 0.000 0.890 174 L HN 0.245 nan 8.230 nan 0.000 0.432 175 K N -1.612 118.722 120.400 -0.111 0.000 2.486 175 K HA 0.135 4.444 4.320 -0.018 0.000 0.194 175 K C 1.186 177.754 176.600 -0.054 0.000 1.033 175 K CA 0.692 56.939 56.287 -0.068 0.000 1.004 175 K CB 0.084 32.546 32.500 -0.063 0.000 0.798 175 K HN 0.516 nan 8.250 nan 0.000 0.495 176 G N 1.231 109.990 108.800 -0.068 0.000 2.902 176 G HA2 -0.171 3.778 3.960 -0.018 0.000 0.215 176 G HA3 -0.171 3.778 3.960 -0.018 0.000 0.215 176 G C -0.738 174.075 174.900 -0.146 0.000 0.976 176 G CA -0.448 44.569 45.100 -0.138 0.000 0.794 176 G HN 0.247 nan 8.290 nan 0.000 0.557 177 D N 1.395 121.756 120.400 -0.066 0.000 2.422 177 D HA 0.386 5.015 4.640 -0.018 0.000 0.227 177 D C 1.060 177.404 176.300 0.074 0.000 1.190 177 D CA -0.360 53.638 54.000 -0.002 0.000 0.905 177 D CB 0.921 41.740 40.800 0.033 0.000 1.034 177 D HN 0.123 nan 8.370 nan 0.000 0.507 178 D N 2.761 123.183 120.400 0.037 0.000 2.263 178 D HA -0.120 4.510 4.640 -0.018 0.000 0.208 178 D C 0.911 177.349 176.300 0.230 0.000 0.971 178 D CA 1.170 55.263 54.000 0.156 0.000 0.867 178 D CB 0.357 41.190 40.800 0.055 0.000 0.929 178 D HN 0.300 nan 8.370 nan 0.000 0.492 179 K N -0.730 119.753 120.400 0.138 0.000 2.397 179 K HA 0.336 4.645 4.320 -0.018 0.000 0.202 179 K C 1.290 177.949 176.600 0.100 0.000 1.022 179 K CA 0.140 56.488 56.287 0.102 0.000 1.141 179 K CB 0.918 33.454 32.500 0.059 0.000 0.857 179 K HN 0.040 nan 8.250 nan 0.000 0.514 180 A N 0.773 123.683 122.820 0.149 0.000 2.016 180 A HA 0.055 4.364 4.320 -0.018 0.000 0.217 180 A C 0.755 178.398 177.584 0.097 0.000 1.162 180 A CA 0.587 52.699 52.037 0.126 0.000 0.662 180 A CB -0.025 19.073 19.000 0.164 0.000 0.812 180 A HN 0.179 nan 8.150 nan 0.000 0.450 181 L N 1.846 123.113 121.223 0.073 0.000 2.275 181 L HA 0.273 4.602 4.340 -0.018 0.000 0.288 181 L C -0.236 176.632 176.870 -0.003 0.000 1.046 181 L CA -1.007 53.822 54.840 -0.018 0.000 0.805 181 L CB 1.181 43.110 42.059 -0.217 0.000 1.193 181 L HN 0.423 nan 8.230 nan 0.000 0.426 182 D N 2.560 122.961 120.400 0.001 0.000 2.393 182 D HA 0.108 4.737 4.640 -0.018 0.000 0.246 182 D C 0.998 177.293 176.300 -0.009 0.000 1.275 182 D CA -0.055 53.946 54.000 0.002 0.000 0.979 182 D CB 0.948 41.750 40.800 0.002 0.000 1.101 182 D HN 0.482 nan 8.370 nan 0.000 0.505 183 A N -0.600 122.218 122.820 -0.003 0.000 1.969 183 A HA -0.220 4.089 4.320 -0.018 0.000 0.218 183 A C 2.138 179.715 177.584 -0.012 0.000 1.169 183 A CA 1.982 54.017 52.037 -0.004 0.000 0.635 183 A CB -0.993 18.008 19.000 0.002 0.000 0.810 183 A HN 0.735 nan 8.150 nan 0.000 0.445 184 Q N -0.500 119.293 119.800 -0.012 0.000 2.050 184 Q HA -0.241 4.088 4.340 -0.018 0.000 0.202 184 Q C 2.183 178.176 176.000 -0.012 0.000 0.980 184 Q CA 1.805 57.601 55.803 -0.012 0.000 0.840 184 Q CB -0.185 28.543 28.738 -0.016 0.000 0.898 184 Q HN 0.789 nan 8.270 nan 0.000 0.424 185 Q N 0.016 119.811 119.800 -0.008 0.000 2.124 185 Q HA -0.165 4.164 4.340 -0.018 0.000 0.202 185 Q C 1.984 177.956 176.000 -0.046 0.000 0.977 185 Q CA 1.382 57.196 55.803 0.017 0.000 0.850 185 Q CB 0.044 28.799 28.738 0.027 0.000 0.901 185 Q HN 0.297 nan 8.270 nan 0.000 0.429 186 K N 0.806 121.157 120.400 -0.082 0.000 2.097 186 K HA -0.118 4.191 4.320 -0.018 0.000 0.205 186 K C 1.983 178.526 176.600 -0.094 0.000 1.050 186 K CA 1.001 57.217 56.287 -0.119 0.000 0.938 186 K CB 0.021 32.476 32.500 -0.074 0.000 0.718 186 K HN 0.054 nan 8.250 nan 0.000 0.442 187 K N 0.193 120.560 120.400 -0.055 0.000 2.026 187 K HA -0.110 4.199 4.320 -0.018 0.000 0.208 187 K C 2.269 178.831 176.600 -0.063 0.000 1.048 187 K CA 1.461 57.723 56.287 -0.042 0.000 0.929 187 K CB -0.319 32.169 32.500 -0.019 0.000 0.713 187 K HN 0.264 nan 8.250 nan 0.000 0.439 188 G N 1.491 110.255 108.800 -0.060 0.000 2.418 188 G HA2 -0.249 3.701 3.960 -0.018 0.000 0.217 188 G HA3 -0.249 3.701 3.960 -0.018 0.000 0.217 188 G C 1.454 176.183 174.900 -0.285 0.000 1.158 188 G CA 0.775 45.845 45.100 -0.050 0.000 0.771 188 G HN 0.217 nan 8.290 nan 0.000 0.545 189 L N 0.694 121.578 121.223 -0.566 0.000 2.042 189 L HA 0.070 4.399 4.340 -0.018 0.000 0.210 189 L C 2.560 179.166 176.870 -0.440 0.000 1.076 189 L CA 2.634 56.810 54.840 -1.107 0.000 0.749 189 L CB -0.629 40.930 42.059 -0.834 0.000 0.893 189 L HN 0.215 nan 8.230 nan 0.000 0.432 190 K N -0.524 119.754 120.400 -0.203 0.000 2.063 190 K HA -0.139 4.170 4.320 -0.018 0.000 0.208 190 K C 2.047 178.628 176.600 -0.031 0.000 1.048 190 K CA 1.537 57.784 56.287 -0.067 0.000 0.928 190 K CB -0.358 32.121 32.500 -0.035 0.000 0.713 190 K HN 0.524 nan 8.250 nan 0.000 0.442 191 A N 0.152 122.952 122.820 -0.033 0.000 1.898 191 A HA -0.135 4.174 4.320 -0.018 0.000 0.216 191 A C 2.026 179.627 177.584 0.028 0.000 1.181 191 A CA 1.226 53.264 52.037 0.002 0.000 0.620 191 A CB -0.797 18.210 19.000 0.012 0.000 0.819 191 A HN 0.472 nan 8.150 nan 0.000 0.442 192 F N 0.327 120.194 119.950 -0.138 0.000 2.095 192 F HA -0.228 4.288 4.527 -0.018 0.000 0.298 192 F C 2.383 178.164 175.800 -0.032 0.000 1.104 192 F CA 2.252 60.194 58.000 -0.097 0.000 1.232 192 F CB -0.179 38.673 39.000 -0.247 0.000 0.987 192 F HN 0.150 nan 8.300 nan 0.000 0.475 193 M N -0.420 119.284 119.600 0.174 0.000 2.123 193 M HA -0.180 4.290 4.480 -0.018 0.000 0.263 193 M C 1.654 177.964 176.300 0.017 0.000 1.069 193 M CA 1.704 57.082 55.300 0.129 0.000 1.133 193 M CB -0.585 32.104 32.600 0.149 0.000 1.356 193 M HN -0.004 nan 8.290 nan 0.000 0.415 194 D N 0.111 120.514 120.400 0.006 0.000 2.224 194 D HA -0.048 4.581 4.640 -0.018 0.000 0.205 194 D C 1.897 178.179 176.300 -0.030 0.000 0.965 194 D CA 0.998 54.992 54.000 -0.009 0.000 0.852 194 D CB -0.099 40.700 40.800 -0.003 0.000 0.947 194 D HN 0.204 nan 8.370 nan 0.000 0.494 195 S N -0.871 114.798 115.700 -0.052 0.000 2.522 195 S HA 0.192 4.651 4.470 -0.018 0.000 0.227 195 S C 1.738 176.282 174.600 -0.094 0.000 0.986 195 S CA 0.694 58.853 58.200 -0.067 0.000 0.929 195 S CB 0.522 63.676 63.200 -0.076 0.000 0.769 195 S HN 0.437 nan 8.310 nan 0.000 0.529 196 G N 0.146 108.877 108.800 -0.115 0.000 2.157 196 G HA2 -0.302 3.647 3.960 -0.018 0.000 0.239 196 G HA3 -0.302 3.647 3.960 -0.018 0.000 0.239 196 G C 0.890 175.666 174.900 -0.206 0.000 0.982 196 G CA 0.089 45.112 45.100 -0.129 0.000 0.650 196 G HN 0.530 nan 8.290 nan 0.000 0.527 197 C N 1.456 120.537 119.300 -0.365 0.000 2.401 197 C HA -0.023 4.427 4.460 -0.018 0.000 0.276 197 C C 3.228 178.011 174.990 -0.345 0.000 1.233 197 C CA 2.135 60.820 59.018 -0.556 0.000 1.753 197 C CB -1.222 25.625 27.740 -1.489 0.000 2.029 197 C HN 1.109 nan 8.230 nan 0.000 0.478 198 S N 1.566 117.133 115.700 -0.221 0.000 2.547 198 S HA 0.037 4.496 4.470 -0.018 0.000 0.235 198 S C 1.729 176.359 174.600 0.049 0.000 0.980 198 S CA 1.061 59.383 58.200 0.205 0.000 0.941 198 S CB -0.413 62.988 63.200 0.335 0.000 0.763 198 S HN 0.655 nan 8.310 nan 0.000 0.532 199 A N 0.297 123.077 122.820 -0.068 0.000 2.015 199 A HA 0.023 4.332 4.320 -0.018 0.000 0.219 199 A C 2.184 179.687 177.584 -0.135 0.000 1.163 199 A CA 1.315 53.295 52.037 -0.096 0.000 0.646 199 A CB -0.969 17.952 19.000 -0.132 0.000 0.806 199 A HN 0.729 nan 8.150 nan 0.000 0.448 200 C N -2.035 117.121 119.300 -0.239 0.000 2.800 200 C HA 0.249 4.699 4.460 -0.018 0.000 0.379 200 C C 0.628 175.512 174.990 -0.177 0.000 1.304 200 C CA -0.522 58.276 59.018 -0.367 0.000 1.960 200 C CB -0.649 26.586 27.740 -0.841 0.000 2.599 200 C HN 0.566 nan 8.230 nan 0.000 0.578 201 H N 3.123 122.281 119.070 0.147 0.000 2.741 201 H HA 0.335 4.880 4.556 -0.018 0.000 0.261 201 H C -0.636 174.962 175.328 0.449 0.000 1.365 201 H CA 0.244 56.477 56.048 0.309 0.000 1.266 201 H CB -0.023 30.007 29.762 0.446 0.000 1.485 201 H HN 0.685 nan 8.280 nan 0.000 0.529 202 N N -0.016 118.923 118.700 0.398 0.000 3.038 202 N HA 0.540 5.270 4.740 -0.018 0.000 0.307 202 N C 0.537 176.235 175.510 0.313 0.000 1.441 202 N CA -0.242 53.012 53.050 0.340 0.000 0.772 202 N CB 1.037 39.557 38.487 0.055 0.000 1.651 202 N HN 0.433 nan 8.380 nan 0.000 0.593 203 G N -0.380 108.555 108.800 0.224 0.000 2.601 203 G HA2 -0.287 3.662 3.960 -0.018 0.000 0.252 203 G HA3 -0.287 3.662 3.960 -0.018 0.000 0.252 203 G C 0.642 175.674 174.900 0.219 0.000 1.294 203 G CA 0.136 45.340 45.100 0.172 0.000 0.912 203 G HN 0.707 nan 8.290 nan 0.000 0.574 204 I N 0.310 120.922 120.570 0.070 0.000 2.151 204 I HA -0.201 3.958 4.170 -0.018 0.000 0.243 204 I C 2.270 178.401 176.117 0.023 0.000 1.080 204 I CA 2.219 63.493 61.300 -0.043 0.000 1.339 204 I CB -0.341 37.480 38.000 -0.298 0.000 1.039 204 I HN 0.439 nan 8.210 nan 0.000 0.409 205 N N 0.214 118.966 118.700 0.087 0.000 2.280 205 N HA 0.141 4.870 4.740 -0.018 0.000 0.192 205 N C 0.175 175.770 175.510 0.143 0.000 1.109 205 N CA -0.007 53.109 53.050 0.110 0.000 0.855 205 N CB 0.381 38.947 38.487 0.130 0.000 0.974 205 N HN 0.061 nan 8.380 nan 0.000 0.482 206 L N -0.413 120.952 121.223 0.236 0.000 3.677 206 L HA -0.208 4.122 4.340 -0.018 0.000 0.464 206 L C 0.705 177.807 176.870 0.387 0.000 1.278 206 L CA 1.025 56.067 54.840 0.338 0.000 0.806 206 L CB -2.068 40.073 42.059 0.137 0.000 1.610 206 L HN 0.353 nan 8.230 nan 0.000 0.867 207 G N -2.775 106.210 108.800 0.309 0.000 2.334 207 G HA2 0.541 4.490 3.960 -0.018 0.000 0.315 207 G HA3 0.541 4.490 3.960 -0.018 0.000 0.315 207 G C 0.555 175.543 174.900 0.146 0.000 1.284 207 G CA -0.060 45.197 45.100 0.262 0.000 0.985 207 G HN 1.443 nan 8.290 nan 0.000 0.504 208 G N -1.527 107.327 108.800 0.091 0.000 2.162 208 G HA2 -0.130 3.819 3.960 -0.018 0.000 0.260 208 G HA3 -0.130 3.819 3.960 -0.018 0.000 0.260 208 G C 0.965 175.840 174.900 -0.043 0.000 0.976 208 G CA 1.655 46.765 45.100 0.017 0.000 0.655 208 G HN 1.083 nan 8.290 nan 0.000 0.533 209 Q N -0.985 118.783 119.800 -0.054 0.000 2.316 209 Q HA 0.643 4.972 4.340 -0.018 0.000 0.235 209 Q C 1.097 176.940 176.000 -0.262 0.000 0.863 209 Q CA 1.272 57.016 55.803 -0.099 0.000 0.939 209 Q CB 1.119 29.852 28.738 -0.008 0.000 1.108 209 Q HN 1.363 nan 8.270 nan 0.000 0.522 210 A N -0.246 122.364 122.820 -0.350 0.000 2.588 210 A HA 0.736 5.045 4.320 -0.018 0.000 0.290 210 A C -1.766 175.350 177.584 -0.780 0.000 1.136 210 A CA -0.620 51.035 52.037 -0.638 0.000 0.681 210 A CB 0.745 19.489 19.000 -0.427 0.000 1.282 210 A HN 0.050 nan 8.150 nan 0.000 0.421 211 Y N -0.860 119.112 120.300 -0.545 0.000 2.429 211 Y HA 0.784 5.323 4.550 -0.019 0.000 0.342 211 Y C -0.725 174.735 175.900 -0.732 0.000 1.004 211 Y CA -0.790 57.086 58.100 -0.374 0.000 1.075 211 Y CB 1.603 39.954 38.460 -0.182 0.000 1.214 211 Y HN 0.521 nan 8.280 nan 0.000 0.455 212 F N 1.280 121.385 119.950 0.258 0.000 2.645 212 F HA 0.571 5.087 4.527 -0.018 0.000 0.310 212 F C -2.685 173.265 175.800 0.251 0.000 1.102 212 F CA -2.866 55.252 58.000 0.197 0.000 0.952 212 F CB 1.773 40.853 39.000 0.133 0.000 1.326 212 F HN 0.228 nan 8.300 nan 0.000 0.456 213 P HA -0.038 nan 4.420 nan 0.000 0.265 213 P C -0.481 177.111 177.300 0.487 0.000 1.193 213 P CA 0.089 63.426 63.100 0.395 0.000 0.765 213 P CB 0.229 32.100 31.700 0.285 0.000 0.823 214 F N 4.305 124.465 119.950 0.350 0.000 2.541 214 F HA 0.411 4.927 4.527 -0.018 0.000 0.347 214 F C 1.071 176.933 175.800 0.104 0.000 1.242 214 F CA -0.267 57.863 58.000 0.217 0.000 1.123 214 F CB -1.376 37.744 39.000 0.201 0.000 1.354 214 F HN 0.615 nan 8.300 nan 0.000 0.621 215 G N 5.432 114.435 108.800 0.339 0.000 2.462 215 G HA2 -0.202 3.747 3.960 -0.018 0.000 0.124 215 G HA3 -0.202 3.747 3.960 -0.018 0.000 0.124 215 G C 0.507 175.482 174.900 0.126 0.000 1.062 215 G CA -0.023 45.147 45.100 0.117 0.000 0.764 215 G HN 0.724 nan 8.290 nan 0.000 0.485 216 L N -0.172 121.141 121.223 0.151 0.000 2.129 216 L HA 0.021 4.351 4.340 -0.018 0.000 0.212 216 L C 2.310 179.222 176.870 0.071 0.000 1.087 216 L CA 3.072 57.983 54.840 0.118 0.000 0.757 216 L CB -0.186 41.930 42.059 0.094 0.000 0.896 216 L HN 0.397 nan 8.230 nan 0.000 0.434 217 V N -1.978 117.966 119.914 0.050 0.000 2.806 217 V HA 0.138 4.247 4.120 -0.018 0.000 0.239 217 V C 0.525 176.627 176.094 0.013 0.000 1.113 217 V CA 0.438 62.754 62.300 0.027 0.000 1.137 217 V CB -0.031 31.802 31.823 0.016 0.000 0.865 217 V HN 0.266 nan 8.190 nan 0.000 0.482 218 K N 0.562 120.964 120.400 0.002 0.000 2.535 218 K HA 0.406 4.715 4.320 -0.018 0.000 0.251 218 K C -1.058 175.498 176.600 -0.073 0.000 0.942 218 K CA -0.695 55.575 56.287 -0.030 0.000 0.798 218 K CB 2.682 35.162 32.500 -0.033 0.000 1.267 218 K HN -0.044 nan 8.250 nan 0.000 0.434 219 K N 3.856 124.192 120.400 -0.107 0.000 2.447 219 K HA 0.099 4.408 4.320 -0.018 0.000 0.281 219 K C -1.818 174.620 176.600 -0.271 0.000 1.031 219 K CA -1.147 55.016 56.287 -0.206 0.000 1.019 219 K CB 0.319 32.704 32.500 -0.192 0.000 0.918 219 K HN 0.341 nan 8.250 nan 0.000 0.476 220 P HA -0.070 nan 4.420 nan 0.000 0.272 220 P C -0.662 176.435 177.300 -0.338 0.000 1.248 220 P CA -0.303 62.537 63.100 -0.433 0.000 0.799 220 P CB 0.350 31.584 31.700 -0.777 0.000 0.997 221 D N -0.863 119.388 120.400 -0.248 0.000 2.354 221 D HA -0.008 4.621 4.640 -0.018 0.000 0.238 221 D C 0.879 177.052 176.300 -0.212 0.000 1.250 221 D CA -0.087 53.802 54.000 -0.185 0.000 0.911 221 D CB 0.303 41.032 40.800 -0.117 0.000 1.163 221 D HN 0.336 nan 8.370 nan 0.000 0.456 222 A N 0.454 123.178 122.820 -0.159 0.000 2.168 222 A HA -0.073 4.236 4.320 -0.018 0.000 0.215 222 A C 2.165 179.675 177.584 -0.123 0.000 1.152 222 A CA 1.598 53.545 52.037 -0.150 0.000 0.716 222 A CB -0.713 18.223 19.000 -0.107 0.000 0.794 222 A HN 0.640 nan 8.150 nan 0.000 0.465 223 S N -0.850 114.786 115.700 -0.106 0.000 2.406 223 S HA -0.049 4.410 4.470 -0.018 0.000 0.224 223 S C 1.655 176.190 174.600 -0.108 0.000 1.030 223 S CA 1.176 59.329 58.200 -0.078 0.000 0.958 223 S CB -0.568 62.610 63.200 -0.037 0.000 0.811 223 S HN 0.206 nan 8.310 nan 0.000 0.489 224 V N 0.953 120.778 119.914 -0.148 0.000 2.591 224 V HA 0.239 4.348 4.120 -0.018 0.000 0.249 224 V C 0.979 176.894 176.094 -0.298 0.000 1.053 224 V CA 0.935 63.122 62.300 -0.187 0.000 1.068 224 V CB -0.536 31.160 31.823 -0.211 0.000 0.689 224 V HN 0.499 nan 8.190 nan 0.000 0.462 225 L N 2.531 123.553 121.223 -0.337 0.000 2.506 225 L HA 0.528 4.857 4.340 -0.018 0.000 0.247 225 L C -2.638 174.130 176.870 -0.170 0.000 1.141 225 L CA -2.490 52.176 54.840 -0.290 0.000 0.973 225 L CB 0.626 42.380 42.059 -0.509 0.000 1.319 225 L HN 0.038 nan 8.230 nan 0.000 0.455 226 P HA 0.106 nan 4.420 nan 0.000 0.264 226 P C 0.862 178.204 177.300 0.071 0.000 1.193 226 P CA 0.226 63.330 63.100 0.006 0.000 0.763 226 P CB 0.688 32.421 31.700 0.055 0.000 0.810 227 S N 2.363 118.081 115.700 0.030 0.000 2.399 227 S HA -0.121 4.338 4.470 -0.018 0.000 0.231 227 S C 2.085 176.848 174.600 0.272 0.000 1.022 227 S CA 1.243 59.520 58.200 0.127 0.000 0.983 227 S CB -1.462 61.774 63.200 0.060 0.000 0.803 227 S HN 0.533 nan 8.310 nan 0.000 0.480 228 G N 0.845 109.745 108.800 0.165 0.000 2.559 228 G HA2 -0.028 3.921 3.960 -0.018 0.000 0.216 228 G HA3 -0.028 3.921 3.960 -0.018 0.000 0.216 228 G C 0.253 175.245 174.900 0.153 0.000 1.126 228 G CA 0.501 45.680 45.100 0.131 0.000 0.778 228 G HN 0.538 nan 8.290 nan 0.000 0.543 229 D N 0.284 120.836 120.400 0.253 0.000 2.473 229 D HA 0.206 4.835 4.640 -0.018 0.000 0.226 229 D C 0.862 177.347 176.300 0.308 0.000 1.089 229 D CA -0.498 53.660 54.000 0.263 0.000 0.883 229 D CB 0.792 41.793 40.800 0.336 0.000 1.029 229 D HN -0.008 nan 8.370 nan 0.000 0.517 230 K N 2.285 122.692 120.400 0.012 0.000 2.444 230 K HA 0.219 4.528 4.320 -0.018 0.000 0.193 230 K C 1.427 177.802 176.600 -0.374 0.000 1.024 230 K CA 0.181 56.265 56.287 -0.339 0.000 1.077 230 K CB -0.039 32.158 32.500 -0.506 0.000 0.833 230 K HN 0.609 nan 8.250 nan 0.000 0.517 231 G N 2.771 111.312 108.800 -0.432 0.000 2.561 231 G HA2 -0.398 3.551 3.960 -0.018 0.000 0.289 231 G HA3 -0.398 3.551 3.960 -0.018 0.000 0.289 231 G C 0.905 175.519 174.900 -0.477 0.000 1.169 231 G CA 0.394 44.926 45.100 -0.947 0.000 0.980 231 G HN 0.201 nan 8.290 nan 0.000 0.550 232 R N -0.188 120.023 120.500 -0.481 0.000 2.117 232 R HA -0.061 4.268 4.340 -0.018 0.000 0.243 232 R C 2.470 178.635 176.300 -0.225 0.000 1.143 232 R CA 2.271 58.171 56.100 -0.334 0.000 0.968 232 R CB -1.282 28.809 30.300 -0.348 0.000 0.863 232 R HN 0.592 nan 8.270 nan 0.000 0.444 233 F N 1.207 120.975 119.950 -0.302 0.000 2.115 233 F HA -0.298 4.218 4.527 -0.017 0.000 0.300 233 F C 2.133 177.815 175.800 -0.196 0.000 1.092 233 F CA 1.835 59.693 58.000 -0.236 0.000 1.245 233 F CB -0.362 38.482 39.000 -0.260 0.000 0.995 233 F HN 0.076 nan 8.300 nan 0.000 0.481 234 A N -0.521 122.245 122.820 -0.090 0.000 2.024 234 A HA -0.113 4.196 4.320 -0.018 0.000 0.220 234 A C 2.232 179.680 177.584 -0.228 0.000 1.164 234 A CA 1.904 53.857 52.037 -0.140 0.000 0.643 234 A CB -1.219 17.750 19.000 -0.053 0.000 0.806 234 A HN 0.322 nan 8.150 nan 0.000 0.451 235 V N -0.352 119.419 119.914 -0.238 0.000 2.331 235 V HA -0.124 3.985 4.120 -0.018 0.000 0.242 235 V C 2.807 178.747 176.094 -0.258 0.000 1.034 235 V CA 2.268 64.434 62.300 -0.223 0.000 1.027 235 V CB -0.814 30.881 31.823 -0.214 0.000 0.667 235 V HN 0.797 nan 8.190 nan 0.000 0.457 236 T N -4.000 110.367 114.554 -0.311 0.000 3.023 236 T HA 0.089 4.429 4.350 -0.018 0.000 0.249 236 T C 1.112 175.593 174.700 -0.364 0.000 1.050 236 T CA 0.538 62.469 62.100 -0.281 0.000 1.088 236 T CB 0.005 68.737 68.868 -0.228 0.000 0.946 236 T HN 0.426 nan 8.240 nan 0.000 0.480 237 K N 0.770 120.780 120.400 -0.651 0.000 3.426 237 K HA -0.138 4.172 4.320 -0.018 0.000 0.315 237 K C -0.460 175.870 176.600 -0.449 0.000 1.293 237 K CA 1.028 56.745 56.287 -0.951 0.000 0.955 237 K CB -2.511 29.629 32.500 -0.600 0.000 1.238 237 K HN 0.492 nan 8.250 nan 0.000 0.441 238 T N 1.721 116.134 114.554 -0.236 0.000 2.834 238 T HA -0.002 4.337 4.350 -0.018 0.000 0.298 238 T C 1.207 176.002 174.700 0.159 0.000 0.966 238 T CA -0.271 61.808 62.100 -0.035 0.000 1.141 238 T CB 1.616 70.455 68.868 -0.048 0.000 0.905 238 T HN 0.154 nan 8.240 nan 0.000 0.535 239 Q N 2.586 122.504 119.800 0.197 0.000 2.123 239 Q HA -0.117 4.212 4.340 -0.018 0.000 0.199 239 Q C 2.150 178.206 176.000 0.093 0.000 0.966 239 Q CA 1.626 57.557 55.803 0.214 0.000 0.845 239 Q CB -0.223 28.580 28.738 0.109 0.000 0.907 239 Q HN 0.826 nan 8.270 nan 0.000 0.439 240 S N 0.014 115.754 115.700 0.067 0.000 2.595 240 S HA -0.077 4.382 4.470 -0.018 0.000 0.235 240 S C 0.837 175.464 174.600 0.046 0.000 0.974 240 S CA 0.902 59.130 58.200 0.048 0.000 0.942 240 S CB 0.028 63.253 63.200 0.042 0.000 0.766 240 S HN 0.242 nan 8.310 nan 0.000 0.536 241 D N 1.467 121.898 120.400 0.052 0.000 2.339 241 D HA 0.142 4.771 4.640 -0.018 0.000 0.217 241 D C 0.109 176.394 176.300 -0.025 0.000 1.050 241 D CA 0.103 54.109 54.000 0.010 0.000 0.856 241 D CB -0.077 40.702 40.800 -0.035 0.000 0.922 241 D HN 0.599 nan 8.370 nan 0.000 0.518 242 E N 0.334 120.496 120.200 -0.062 0.000 2.493 242 E HA -0.098 4.241 4.350 -0.018 0.000 0.255 242 E C -0.149 176.330 176.600 -0.202 0.000 0.999 242 E CA 0.150 56.342 56.400 -0.345 0.000 0.934 242 E CB 0.172 29.584 29.700 -0.480 0.000 0.940 242 E HN 0.148 nan 8.360 nan 0.000 0.473 243 Y N -0.882 119.403 120.300 -0.025 0.000 4.409 243 Y HA -0.239 4.301 4.550 -0.018 0.000 0.228 243 Y C -0.252 175.778 175.900 0.217 0.000 1.108 243 Y CA 0.068 58.265 58.100 0.161 0.000 1.955 243 Y CB -2.215 36.377 38.460 0.220 0.000 1.615 243 Y HN 0.251 nan 8.280 nan 0.000 0.665 244 V N 1.807 121.738 119.914 0.029 0.000 2.406 244 V HA 0.452 4.561 4.120 -0.018 0.000 0.272 244 V C 0.219 176.229 176.094 -0.140 0.000 1.043 244 V CA -0.425 61.934 62.300 0.098 0.000 0.915 244 V CB 0.715 32.561 31.823 0.039 0.000 0.988 244 V HN 0.108 nan 8.190 nan 0.000 0.466 245 F N 2.741 122.856 119.950 0.274 0.000 2.579 245 F HA 0.578 5.094 4.527 -0.018 0.000 0.324 245 F C 0.496 176.543 175.800 0.412 0.000 1.058 245 F CA -1.046 57.144 58.000 0.316 0.000 0.944 245 F CB 1.349 40.538 39.000 0.315 0.000 1.245 245 F HN 0.296 nan 8.300 nan 0.000 0.477 246 R N 1.647 122.550 120.500 0.670 0.000 2.449 246 R HA 0.454 4.783 4.340 -0.018 0.000 0.296 246 R C -0.385 176.146 176.300 0.385 0.000 1.047 246 R CA -0.337 56.044 56.100 0.468 0.000 1.018 246 R CB 0.385 30.906 30.300 0.369 0.000 0.962 246 R HN 0.808 nan 8.270 nan 0.000 0.428 247 A N 3.993 126.989 122.820 0.292 0.000 2.561 247 A HA 0.205 4.514 4.320 -0.018 0.000 0.251 247 A C 0.276 177.995 177.584 0.225 0.000 1.062 247 A CA 0.470 52.658 52.037 0.251 0.000 0.761 247 A CB -0.002 19.097 19.000 0.165 0.000 0.986 247 A HN 0.888 nan 8.150 nan 0.000 0.510 248 A N 5.823 128.841 122.820 0.330 0.000 2.488 248 A HA 0.536 4.845 4.320 -0.018 0.000 0.249 248 A C -2.060 175.673 177.584 0.247 0.000 1.083 248 A CA -1.209 50.969 52.037 0.235 0.000 0.768 248 A CB -0.275 18.917 19.000 0.320 0.000 1.017 248 A HN 0.681 nan 8.150 nan 0.000 0.496 249 P HA 0.151 nan 4.420 nan 0.000 0.276 249 P C 0.239 177.572 177.300 0.054 0.000 1.235 249 P CA -0.013 63.155 63.100 0.113 0.000 0.772 249 P CB 0.834 32.567 31.700 0.055 0.000 0.871 250 L N 1.304 122.542 121.223 0.025 0.000 2.567 250 L HA 0.104 4.433 4.340 -0.018 0.000 0.225 250 L C 1.347 178.129 176.870 -0.146 0.000 1.119 250 L CA -0.075 54.702 54.840 -0.105 0.000 0.871 250 L CB -0.235 41.693 42.059 -0.217 0.000 1.036 250 L HN 0.282 nan 8.230 nan 0.000 0.459 251 R N 1.970 122.419 120.500 -0.085 0.000 2.583 251 R HA -0.084 4.245 4.340 -0.018 0.000 0.274 251 R C 0.417 176.687 176.300 -0.051 0.000 0.998 251 R CA 0.244 56.301 56.100 -0.072 0.000 1.081 251 R CB -0.291 30.010 30.300 0.002 0.000 0.940 251 R HN 0.304 nan 8.270 nan 0.000 0.413 252 N N 0.053 118.712 118.700 -0.068 0.000 2.681 252 N HA -0.201 4.528 4.740 -0.018 0.000 0.250 252 N C 0.999 176.480 175.510 -0.049 0.000 1.133 252 N CA 0.981 54.008 53.050 -0.038 0.000 0.732 252 N CB -1.096 37.427 38.487 0.060 0.000 1.107 252 N HN 0.457 nan 8.380 nan 0.000 0.559 253 V N 0.365 120.221 119.914 -0.097 0.000 2.594 253 V HA -0.160 3.950 4.120 -0.018 0.000 0.253 253 V C 2.298 178.385 176.094 -0.012 0.000 1.069 253 V CA 2.439 64.709 62.300 -0.051 0.000 1.082 253 V CB -0.392 31.324 31.823 -0.178 0.000 0.680 253 V HN 0.542 nan 8.190 nan 0.000 0.469 254 A N -0.552 122.161 122.820 -0.178 0.000 2.070 254 A HA -0.021 4.288 4.320 -0.018 0.000 0.220 254 A C 1.939 179.472 177.584 -0.084 0.000 1.159 254 A CA 1.661 53.539 52.037 -0.265 0.000 0.656 254 A CB -0.370 18.184 19.000 -0.743 0.000 0.800 254 A HN 0.614 nan 8.150 nan 0.000 0.453 255 L N -0.738 120.463 121.223 -0.037 0.000 2.640 255 L HA 0.089 4.418 4.340 -0.018 0.000 0.230 255 L C 1.321 178.188 176.870 -0.004 0.000 1.123 255 L CA 0.961 55.798 54.840 -0.004 0.000 0.900 255 L CB 0.128 42.197 42.059 0.016 0.000 1.146 255 L HN 0.464 nan 8.230 nan 0.000 0.484 256 T N -3.172 111.375 114.554 -0.011 0.000 3.339 256 T HA 0.499 4.839 4.350 -0.018 0.000 0.292 256 T C 0.490 174.979 174.700 -0.352 0.000 1.012 256 T CA -0.244 61.799 62.100 -0.095 0.000 0.937 256 T CB 0.314 69.161 68.868 -0.036 0.000 1.164 256 T HN 0.078 nan 8.240 nan 0.000 0.509 257 A N 3.248 125.772 122.820 -0.494 0.000 2.483 257 A HA 0.586 4.895 4.320 -0.018 0.000 0.238 257 A C -1.974 175.129 177.584 -0.801 0.000 1.070 257 A CA -1.037 50.353 52.037 -1.079 0.000 0.770 257 A CB 0.013 18.718 19.000 -0.492 0.000 1.008 257 A HN 0.423 nan 8.150 nan 0.000 0.497 258 P HA 0.419 nan 4.420 nan 0.000 0.282 258 P C -1.103 175.489 177.300 -1.180 0.000 1.287 258 P CA -0.012 62.229 63.100 -1.432 0.000 0.792 258 P CB 0.401 31.048 31.700 -1.755 0.000 1.163 259 Y N -1.982 118.028 120.300 -0.484 0.000 2.621 259 Y HA 0.526 5.065 4.550 -0.018 0.000 0.334 259 Y C 0.475 176.051 175.900 -0.540 0.000 1.074 259 Y CA -0.286 57.487 58.100 -0.544 0.000 1.149 259 Y CB 0.222 38.214 38.460 -0.780 0.000 1.302 259 Y HN 0.285 nan 8.280 nan 0.000 0.501 260 F N -0.905 119.088 119.950 0.071 0.000 2.134 260 F HA -0.281 4.235 4.527 -0.018 0.000 0.307 260 F C 1.791 177.174 175.800 -0.695 0.000 0.140 260 F CA 0.444 58.288 58.000 -0.260 0.000 0.881 260 F CB -0.599 38.229 39.000 -0.287 0.000 3.984 260 F HN 0.853 nan 8.300 nan 0.000 0.224 261 H N -0.627 117.741 119.070 -1.171 0.000 2.489 261 H HA -0.041 4.504 4.556 -0.018 0.000 0.293 261 H C 1.593 176.485 175.328 -0.727 0.000 1.066 261 H CA 1.632 56.597 56.048 -1.804 0.000 1.305 261 H CB -0.484 28.141 29.762 -1.895 0.000 1.386 261 H HN 0.536 nan 8.280 nan 0.000 0.551 262 S N -0.335 114.843 115.700 -0.870 0.000 2.528 262 S HA 0.205 4.664 4.470 -0.018 0.000 0.219 262 S C 1.762 176.192 174.600 -0.284 0.000 0.985 262 S CA 0.253 58.155 58.200 -0.498 0.000 0.914 262 S CB -0.244 62.650 63.200 -0.510 0.000 0.776 262 S HN 0.753 nan 8.310 nan 0.000 0.526 263 G N 1.652 110.275 108.800 -0.295 0.000 2.305 263 G HA2 -0.254 3.695 3.960 -0.018 0.000 0.287 263 G HA3 -0.254 3.695 3.960 -0.018 0.000 0.287 263 G C 0.647 175.330 174.900 -0.362 0.000 1.036 263 G CA 0.557 45.450 45.100 -0.345 0.000 0.887 263 G HN 0.482 nan 8.290 nan 0.000 0.505 264 Q N -1.461 118.210 119.800 -0.215 0.000 2.378 264 Q HA 0.230 4.559 4.340 -0.018 0.000 0.216 264 Q C 1.088 177.065 176.000 -0.039 0.000 0.892 264 Q CA 0.440 56.188 55.803 -0.092 0.000 0.931 264 Q CB 0.994 29.718 28.738 -0.023 0.000 1.086 264 Q HN 0.488 nan 8.270 nan 0.000 0.528 265 V N 0.985 120.845 119.914 -0.091 0.000 2.328 265 V HA 0.139 4.249 4.120 -0.018 0.000 0.278 265 V C -0.009 176.039 176.094 -0.078 0.000 1.021 265 V CA -0.425 61.910 62.300 0.060 0.000 0.838 265 V CB 0.978 32.950 31.823 0.249 0.000 0.999 265 V HN 0.309 nan 8.190 nan 0.000 0.447 266 W N 1.194 122.532 121.300 0.063 0.000 2.640 266 W HA 0.193 4.843 4.660 -0.018 0.000 0.268 266 W C 1.004 177.604 176.519 0.134 0.000 1.263 266 W CA -0.048 57.308 57.345 0.019 0.000 1.344 266 W CB 0.601 30.061 29.460 0.000 0.000 1.093 266 W HN 0.390 nan 8.180 nan 0.000 0.603 267 E N 0.834 121.256 120.200 0.369 0.000 2.216 267 E HA 0.079 4.418 4.350 -0.018 0.000 0.279 267 E C 0.806 177.554 176.600 0.247 0.000 0.997 267 E CA -0.408 56.167 56.400 0.291 0.000 0.817 267 E CB 1.813 31.631 29.700 0.196 0.000 1.096 267 E HN -0.102 nan 8.360 nan 0.000 0.393 268 L N 4.417 125.743 121.223 0.172 0.000 2.109 268 L HA -0.156 4.173 4.340 -0.018 0.000 0.207 268 L C 2.089 178.928 176.870 -0.052 0.000 1.086 268 L CA 1.870 56.647 54.840 -0.105 0.000 0.760 268 L CB -0.505 41.502 42.059 -0.086 0.000 0.910 268 L HN 0.532 nan 8.230 nan 0.000 0.437 269 K N -1.462 118.960 120.400 0.035 0.000 2.103 269 K HA -0.201 4.109 4.320 -0.018 0.000 0.207 269 K C 1.375 178.012 176.600 0.061 0.000 1.048 269 K CA 1.815 58.127 56.287 0.043 0.000 0.930 269 K CB -0.684 31.848 32.500 0.053 0.000 0.716 269 K HN 0.283 nan 8.250 nan 0.000 0.444 270 D N 1.174 121.628 120.400 0.091 0.000 2.224 270 D HA -0.032 4.597 4.640 -0.018 0.000 0.205 270 D C 1.953 178.357 176.300 0.173 0.000 0.965 270 D CA 1.257 55.332 54.000 0.126 0.000 0.852 270 D CB 0.044 40.934 40.800 0.151 0.000 0.947 270 D HN 0.447 nan 8.370 nan 0.000 0.494 271 A N 0.704 123.596 122.820 0.121 0.000 1.874 271 A HA -0.053 4.256 4.320 -0.018 0.000 0.214 271 A C 2.495 180.202 177.584 0.206 0.000 1.189 271 A CA 0.621 52.761 52.037 0.172 0.000 0.615 271 A CB -0.640 18.161 19.000 -0.332 0.000 0.830 271 A HN 0.094 nan 8.150 nan 0.000 0.443 272 V N 0.211 120.161 119.914 0.060 0.000 2.282 272 V HA -0.306 3.803 4.120 -0.018 0.000 0.249 272 V C 3.048 179.203 176.094 0.102 0.000 1.057 272 V CA 2.164 64.508 62.300 0.073 0.000 1.032 272 V CB -1.269 30.581 31.823 0.043 0.000 0.645 272 V HN 0.611 nan 8.190 nan 0.000 0.447 273 A N -0.229 122.651 122.820 0.100 0.000 1.873 273 A HA -0.148 4.162 4.320 -0.018 0.000 0.215 273 A C 2.178 179.822 177.584 0.100 0.000 1.186 273 A CA 1.823 53.911 52.037 0.085 0.000 0.616 273 A CB -0.580 18.463 19.000 0.072 0.000 0.823 273 A HN 0.480 nan 8.150 nan 0.000 0.442 274 I N -0.560 120.096 120.570 0.144 0.000 2.248 274 I HA -0.326 3.833 4.170 -0.018 0.000 0.248 274 I C 2.668 178.872 176.117 0.145 0.000 1.107 274 I CA 1.333 62.714 61.300 0.134 0.000 1.373 274 I CB -0.239 37.868 38.000 0.180 0.000 1.055 274 I HN 0.338 nan 8.210 nan 0.000 0.418 275 M N -0.149 119.571 119.600 0.200 0.000 2.236 275 M HA -0.052 4.417 4.480 -0.018 0.000 0.266 275 M C 2.427 178.786 176.300 0.099 0.000 1.070 275 M CA 1.571 56.980 55.300 0.181 0.000 1.137 275 M CB -1.255 31.475 32.600 0.215 0.000 1.378 275 M HN 0.327 nan 8.290 nan 0.000 0.426 276 G N 0.648 109.490 108.800 0.069 0.000 2.446 276 G HA2 -0.255 3.694 3.960 -0.018 0.000 0.217 276 G HA3 -0.255 3.694 3.960 -0.018 0.000 0.217 276 G C 1.332 176.249 174.900 0.027 0.000 1.168 276 G CA 1.273 46.391 45.100 0.031 0.000 0.771 276 G HN 0.508 nan 8.290 nan 0.000 0.551 277 N N 0.744 119.464 118.700 0.034 0.000 2.062 277 N HA 0.005 4.734 4.740 -0.018 0.000 0.191 277 N C 2.614 178.134 175.510 0.017 0.000 1.042 277 N CA 1.000 54.061 53.050 0.018 0.000 0.845 277 N CB -0.203 38.290 38.487 0.010 0.000 1.024 277 N HN 0.331 nan 8.380 nan 0.000 0.424 278 A N 0.724 123.563 122.820 0.033 0.000 1.908 278 A HA -0.153 4.156 4.320 -0.018 0.000 0.218 278 A C 1.998 179.622 177.584 0.066 0.000 1.181 278 A CA 1.410 53.472 52.037 0.041 0.000 0.627 278 A CB -0.153 18.902 19.000 0.091 0.000 0.818 278 A HN 0.236 nan 8.150 nan 0.000 0.445 279 Q N -1.627 118.214 119.800 0.068 0.000 2.378 279 Q HA 0.332 4.661 4.340 -0.018 0.000 0.229 279 Q C 1.476 177.476 176.000 0.001 0.000 0.882 279 Q CA 0.538 56.368 55.803 0.045 0.000 0.936 279 Q CB 0.506 29.265 28.738 0.035 0.000 1.092 279 Q HN 0.668 nan 8.270 nan 0.000 0.535 280 L N -1.479 119.744 121.223 0.000 0.000 2.878 280 L HA 0.318 4.647 4.340 -0.018 0.000 0.253 280 L C 0.916 177.781 176.870 -0.007 0.000 1.135 280 L CA 0.333 55.163 54.840 -0.016 0.000 0.943 280 L CB 0.610 42.651 42.059 -0.030 0.000 1.307 280 L HN 0.236 nan 8.230 nan 0.000 0.545 281 G N 1.687 110.487 108.800 0.001 0.000 2.203 281 G HA2 -0.335 3.614 3.960 -0.018 0.000 0.263 281 G HA3 -0.335 3.614 3.960 -0.018 0.000 0.263 281 G C 0.211 175.111 174.900 -0.001 0.000 1.012 281 G CA 0.547 45.647 45.100 0.000 0.000 0.749 281 G HN 0.316 nan 8.290 nan 0.000 0.512 282 K N 0.397 120.797 120.400 -0.001 0.000 2.425 282 K HA 0.312 4.621 4.320 -0.018 0.000 0.259 282 K C 0.098 176.701 176.600 0.005 0.000 0.978 282 K CA -0.690 55.597 56.287 -0.001 0.000 0.883 282 K CB 0.518 33.014 32.500 -0.007 0.000 1.110 282 K HN 0.111 nan 8.250 nan 0.000 0.436 283 Q N 4.398 124.202 119.800 0.006 0.000 2.307 283 Q HA 0.123 4.452 4.340 -0.018 0.000 0.261 283 Q C -0.246 175.760 176.000 0.011 0.000 1.051 283 Q CA 0.007 55.816 55.803 0.010 0.000 0.911 283 Q CB 0.567 29.310 28.738 0.009 0.000 1.227 283 Q HN 0.543 nan 8.270 nan 0.000 0.418 284 L N 1.815 123.047 121.223 0.015 0.000 2.416 284 L HA 0.205 4.535 4.340 -0.018 0.000 0.272 284 L C 0.759 177.639 176.870 0.016 0.000 1.161 284 L CA -0.410 54.439 54.840 0.015 0.000 0.845 284 L CB 0.507 42.579 42.059 0.022 0.000 1.119 284 L HN 0.553 nan 8.230 nan 0.000 0.464 285 A N 4.907 127.734 122.820 0.013 0.000 2.520 285 A HA 0.157 4.466 4.320 -0.018 0.000 0.235 285 A C -1.371 176.222 177.584 0.015 0.000 1.065 285 A CA -0.831 51.213 52.037 0.012 0.000 0.764 285 A CB -0.265 18.741 19.000 0.009 0.000 1.002 285 A HN 0.666 nan 8.150 nan 0.000 0.502 286 P HA -0.182 nan 4.420 nan 0.000 0.217 286 P C 0.559 177.868 177.300 0.014 0.000 1.151 286 P CA 1.737 64.847 63.100 0.015 0.000 0.849 286 P CB 0.180 31.888 31.700 0.012 0.000 0.787 287 D N -1.274 119.132 120.400 0.011 0.000 2.123 287 D HA -0.114 4.515 4.640 -0.018 0.000 0.200 287 D C 1.618 177.926 176.300 0.013 0.000 0.976 287 D CA 0.981 54.986 54.000 0.009 0.000 0.831 287 D CB -0.695 40.109 40.800 0.006 0.000 0.974 287 D HN 0.073 nan 8.370 nan 0.000 0.469 288 D N 0.017 120.426 120.400 0.015 0.000 2.092 288 D HA -0.118 4.511 4.640 -0.018 0.000 0.193 288 D C 2.315 178.635 176.300 0.033 0.000 0.994 288 D CA 0.547 54.559 54.000 0.021 0.000 0.828 288 D CB -0.448 40.363 40.800 0.018 0.000 0.963 288 D HN 0.032 nan 8.370 nan 0.000 0.450 289 V N 1.279 121.212 119.914 0.031 0.000 2.219 289 V HA -0.290 3.819 4.120 -0.018 0.000 0.248 289 V C 2.389 178.503 176.094 0.034 0.000 1.053 289 V CA 2.019 64.341 62.300 0.037 0.000 1.009 289 V CB -0.540 31.304 31.823 0.034 0.000 0.636 289 V HN 0.231 nan 8.190 nan 0.000 0.445 290 E N 0.057 120.269 120.200 0.021 0.000 2.085 290 E HA -0.235 4.104 4.350 -0.018 0.000 0.194 290 E C 2.120 178.725 176.600 0.009 0.000 0.994 290 E CA 1.519 57.923 56.400 0.008 0.000 0.801 290 E CB -0.247 29.452 29.700 -0.001 0.000 0.743 290 E HN 0.604 nan 8.360 nan 0.000 0.453 291 N N 0.735 119.445 118.700 0.017 0.000 2.142 291 N HA -0.123 4.606 4.740 -0.018 0.000 0.186 291 N C 1.937 177.484 175.510 0.062 0.000 1.023 291 N CA 0.910 53.974 53.050 0.023 0.000 0.852 291 N CB -0.240 38.254 38.487 0.012 0.000 0.998 291 N HN 0.212 nan 8.380 nan 0.000 0.424 292 I N 0.543 121.164 120.570 0.086 0.000 2.226 292 I HA -0.204 3.955 4.170 -0.018 0.000 0.245 292 I C 2.044 178.241 176.117 0.133 0.000 1.100 292 I CA 0.711 62.111 61.300 0.167 0.000 1.374 292 I CB -0.276 37.839 38.000 0.192 0.000 1.057 292 I HN -0.092 nan 8.210 nan 0.000 0.413 293 V N 1.162 121.116 119.914 0.067 0.000 2.332 293 V HA -0.323 3.787 4.120 -0.018 0.000 0.248 293 V C 2.770 178.896 176.094 0.054 0.000 1.055 293 V CA 2.065 64.394 62.300 0.047 0.000 1.038 293 V CB -1.035 30.804 31.823 0.026 0.000 0.651 293 V HN 0.508 nan 8.190 nan 0.000 0.450 294 A N -0.115 122.702 122.820 -0.005 0.000 1.883 294 A HA -0.275 4.034 4.320 -0.018 0.000 0.217 294 A C 2.130 179.724 177.584 0.016 0.000 1.186 294 A CA 2.220 54.231 52.037 -0.044 0.000 0.624 294 A CB -0.799 18.179 19.000 -0.037 0.000 0.822 294 A HN 0.566 nan 8.150 nan 0.000 0.444 295 F N 0.911 120.786 119.950 -0.124 0.000 2.095 295 F HA -0.163 4.354 4.527 -0.018 0.000 0.298 295 F C 1.809 177.440 175.800 -0.281 0.000 1.104 295 F CA 1.761 59.621 58.000 -0.232 0.000 1.232 295 F CB -0.473 38.343 39.000 -0.306 0.000 0.987 295 F HN 0.140 nan 8.300 nan 0.000 0.475 296 L N -0.292 120.617 121.223 -0.522 0.000 2.187 296 L HA -0.272 4.057 4.340 -0.018 0.000 0.213 296 L C 2.558 179.195 176.870 -0.389 0.000 1.100 296 L CA 1.408 55.889 54.840 -0.598 0.000 0.765 296 L CB -1.077 40.785 42.059 -0.328 0.000 0.904 296 L HN 0.325 nan 8.230 nan 0.000 0.437 297 H N -0.680 118.210 119.070 -0.300 0.000 2.428 297 H HA -0.087 4.459 4.556 -0.018 0.000 0.296 297 H C 2.491 177.700 175.328 -0.198 0.000 1.062 297 H CA 1.407 57.342 56.048 -0.189 0.000 1.350 297 H CB 0.251 29.950 29.762 -0.104 0.000 1.403 297 H HN 0.415 nan 8.280 nan 0.000 0.533 298 S N 0.852 116.466 115.700 -0.143 0.000 2.537 298 S HA -0.059 4.400 4.470 -0.018 0.000 0.240 298 S C 1.766 176.246 174.600 -0.200 0.000 0.981 298 S CA 0.495 58.611 58.200 -0.140 0.000 0.948 298 S CB -0.538 62.593 63.200 -0.114 0.000 0.759 298 S HN 0.327 nan 8.310 nan 0.000 0.531 299 L N 2.027 123.042 121.223 -0.347 0.000 2.592 299 L HA 0.214 4.543 4.340 -0.018 0.000 0.227 299 L C 0.899 177.668 176.870 -0.169 0.000 1.127 299 L CA 0.011 54.662 54.840 -0.315 0.000 0.884 299 L CB -0.283 41.481 42.059 -0.493 0.000 1.065 299 L HN 0.425 nan 8.230 nan 0.000 0.457 300 S N -0.282 115.337 115.700 -0.135 0.000 2.457 300 S HA 0.620 5.080 4.470 -0.018 0.000 0.289 300 S C 0.177 174.752 174.600 -0.041 0.000 1.163 300 S CA -0.492 57.660 58.200 -0.081 0.000 1.078 300 S CB 1.900 65.043 63.200 -0.095 0.000 0.987 300 S HN 0.126 nan 8.310 nan 0.000 0.482 301 G N 1.985 110.770 108.800 -0.025 0.000 2.552 301 G HA2 0.447 4.396 3.960 -0.018 0.000 0.318 301 G HA3 0.447 4.396 3.960 -0.018 0.000 0.318 301 G C -0.842 174.037 174.900 -0.036 0.000 1.240 301 G CA -1.286 43.797 45.100 -0.028 0.000 1.002 301 G HN 0.780 nan 8.290 nan 0.000 0.493 302 K N 1.626 121.997 120.400 -0.049 0.000 2.419 302 K HA 0.057 4.367 4.320 -0.018 0.000 0.282 302 K C -0.026 176.507 176.600 -0.112 0.000 1.056 302 K CA 0.032 56.282 56.287 -0.061 0.000 1.035 302 K CB 0.486 32.953 32.500 -0.056 0.000 0.921 302 K HN 0.328 nan 8.250 nan 0.000 0.472 303 Q N 3.567 123.305 119.800 -0.103 0.000 2.337 303 Q HA 0.124 4.454 4.340 -0.018 0.000 0.270 303 Q C -2.012 173.852 176.000 -0.227 0.000 1.002 303 Q CA -1.715 53.977 55.803 -0.184 0.000 0.888 303 Q CB 0.036 28.743 28.738 -0.052 0.000 1.222 303 Q HN 0.433 nan 8.270 nan 0.000 0.400 304 P HA 0.101 nan 4.420 nan 0.000 0.268 304 P C -0.549 176.666 177.300 -0.143 0.000 1.205 304 P CA 0.026 62.954 63.100 -0.288 0.000 0.771 304 P CB 0.623 32.068 31.700 -0.426 0.000 0.858 305 R N 1.653 122.105 120.500 -0.080 0.000 2.242 305 R HA 0.339 4.668 4.340 -0.018 0.000 0.334 305 R C -0.510 175.789 176.300 -0.002 0.000 1.071 305 R CA -0.581 55.504 56.100 -0.025 0.000 0.922 305 R CB 0.438 30.725 30.300 -0.022 0.000 1.023 305 R HN 0.290 nan 8.270 nan 0.000 0.458 306 V N 3.418 123.352 119.914 0.033 0.000 2.370 306 V HA 0.135 4.244 4.120 -0.018 0.000 0.283 306 V C 0.296 176.387 176.094 -0.005 0.000 1.023 306 V CA -0.629 61.697 62.300 0.042 0.000 0.857 306 V CB 1.372 33.275 31.823 0.133 0.000 0.985 306 V HN 0.693 nan 8.190 nan 0.000 0.443 307 E N 3.914 124.093 120.200 -0.035 0.000 2.167 307 E HA 0.215 4.554 4.350 -0.018 0.000 0.284 307 E C -1.062 175.466 176.600 -0.120 0.000 1.016 307 E CA -0.683 55.694 56.400 -0.039 0.000 0.817 307 E CB 0.678 30.363 29.700 -0.026 0.000 1.080 307 E HN 0.627 nan 8.360 nan 0.000 0.397 308 Y N 6.574 126.739 120.300 -0.225 0.000 2.632 308 Y HA 0.045 4.584 4.550 -0.018 0.000 0.329 308 Y C -1.777 173.946 175.900 -0.294 0.000 1.174 308 Y CA -1.405 56.467 58.100 -0.380 0.000 1.469 308 Y CB 0.470 38.777 38.460 -0.255 0.000 1.242 308 Y HN 0.480 nan 8.280 nan 0.000 0.540 309 P HA 0.092 nan 4.420 nan 0.000 0.271 309 P C -0.988 176.352 177.300 0.067 0.000 1.218 309 P CA -0.087 62.959 63.100 -0.089 0.000 0.780 309 P CB 0.960 32.574 31.700 -0.143 0.000 0.901 310 L N 2.961 124.193 121.223 0.016 0.000 2.281 310 L HA 0.303 4.632 4.340 -0.018 0.000 0.285 310 L C 0.494 177.365 176.870 0.001 0.000 1.074 310 L CA -0.536 54.313 54.840 0.016 0.000 0.817 310 L CB 0.089 42.138 42.059 -0.016 0.000 1.168 310 L HN 0.207 nan 8.230 nan 0.000 0.434 311 L N 5.576 126.820 121.223 0.035 0.000 2.307 311 L HA 0.483 4.813 4.340 -0.018 0.000 0.282 311 L C -1.733 175.117 176.870 -0.033 0.000 1.051 311 L CA -1.929 52.920 54.840 0.016 0.000 0.804 311 L CB 0.932 43.063 42.059 0.120 0.000 1.197 311 L HN 0.446 nan 8.230 nan 0.000 0.431 312 P HA 0.150 nan 4.420 nan 0.000 0.271 312 P C -0.586 176.704 177.300 -0.016 0.000 1.218 312 P CA -0.455 62.579 63.100 -0.109 0.000 0.780 312 P CB 0.948 32.504 31.700 -0.241 0.000 0.901 313 A N 3.043 125.864 122.820 0.002 0.000 2.498 313 A HA 0.220 4.529 4.320 -0.018 0.000 0.239 313 A C 0.721 178.340 177.584 0.058 0.000 1.068 313 A CA -0.086 51.971 52.037 0.034 0.000 0.766 313 A CB -0.540 18.476 19.000 0.026 0.000 1.003 313 A HN 0.577 nan 8.150 nan 0.000 0.497 314 S N 0.764 116.512 115.700 0.080 0.000 2.566 314 S HA 0.365 4.824 4.470 -0.018 0.000 0.280 314 S C 0.933 175.576 174.600 0.073 0.000 1.343 314 S CA 0.400 58.656 58.200 0.094 0.000 1.036 314 S CB 0.337 63.604 63.200 0.112 0.000 0.866 314 S HN 1.130 nan 8.310 nan 0.000 0.526 315 T N -1.517 113.081 114.554 0.074 0.000 2.807 315 T HA 0.399 4.738 4.350 -0.018 0.000 0.277 315 T C 1.086 175.819 174.700 0.055 0.000 1.006 315 T CA -0.754 61.380 62.100 0.058 0.000 1.006 315 T CB 0.819 69.721 68.868 0.056 0.000 1.274 315 T HN 0.631 nan 8.240 nan 0.000 0.569 316 E N 0.162 120.388 120.200 0.043 0.000 2.204 316 E HA -0.135 4.204 4.350 -0.018 0.000 0.195 316 E C 1.457 178.080 176.600 0.037 0.000 0.990 316 E CA 1.627 58.049 56.400 0.036 0.000 0.821 316 E CB -0.731 28.985 29.700 0.028 0.000 0.750 316 E HN 0.787 nan 8.360 nan 0.000 0.477 317 T N -1.585 112.994 114.554 0.042 0.000 3.086 317 T HA 0.079 4.418 4.350 -0.018 0.000 0.250 317 T C 0.592 175.322 174.700 0.050 0.000 1.074 317 T CA -0.294 61.830 62.100 0.039 0.000 0.988 317 T CB 0.047 68.935 68.868 0.033 0.000 0.988 317 T HN -0.085 nan 8.240 nan 0.000 0.530 318 T N 5.109 119.704 114.554 0.068 0.000 2.799 318 T HA 0.313 4.652 4.350 -0.018 0.000 0.296 318 T C -2.376 172.384 174.700 0.100 0.000 0.947 318 T CA -0.802 61.356 62.100 0.095 0.000 1.141 318 T CB 0.677 69.617 68.868 0.121 0.000 0.891 318 T HN 0.230 nan 8.240 nan 0.000 0.533 319 P HA 0.215 nan 4.420 nan 0.000 0.270 319 P C 0.065 177.414 177.300 0.082 0.000 1.223 319 P CA -0.358 62.789 63.100 0.079 0.000 0.785 319 P CB 0.616 32.360 31.700 0.073 0.000 0.923 320 R N 2.174 122.660 120.500 -0.023 0.000 2.500 320 R HA 0.415 4.744 4.340 -0.018 0.000 0.277 320 R C -2.063 174.026 176.300 -0.351 0.000 1.026 320 R CA -1.799 54.225 56.100 -0.127 0.000 1.058 320 R CB -0.289 29.970 30.300 -0.067 0.000 1.078 320 R HN 0.381 nan 8.270 nan 0.000 0.509 321 P HA -0.015 nan 4.420 nan 0.000 0.264 321 P C -1.228 175.949 177.300 -0.205 0.000 1.183 321 P CA 0.441 63.214 63.100 -0.546 0.000 0.763 321 P CB 0.805 32.317 31.700 -0.314 0.000 0.807 322 A N 1.994 124.749 122.820 -0.108 0.000 2.567 322 A HA 0.648 4.957 4.320 -0.018 0.000 0.289 322 A C -0.639 176.988 177.584 0.071 0.000 1.177 322 A CA -0.467 51.553 52.037 -0.029 0.000 0.694 322 A CB 1.052 20.022 19.000 -0.050 0.000 1.292 322 A HN 0.430 nan 8.150 nan 0.000 0.425 323 E N 0.000 120.252 120.200 0.087 0.000 2.725 323 E HA 0.000 4.339 4.350 -0.018 0.000 0.291 323 E CA 0.000 56.530 56.400 0.216 0.000 0.976 323 E CB 0.000 29.805 29.700 0.175 0.000 0.812 323 E HN 0.000 nan 8.360 nan 0.000 0.440