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 1jma_1_A DATA FIRST_RESID 1 DATA SEQUENCE KYALADASLK MADPNRFRGK DLPVLDQLTD PPGVRRVYHI QAGLPDPFQP DATA SEQUENCE PSLPITVYYA VLERAcRSVL LNAPSEAPQI VRGASEDVRK QPYNLTIAWF DATA SEQUENCE RMGGNcAIPI TVMEYTEcSY NKSLGAcPIR TQPRWNYYDS FSAVSEDNLG DATA SEQUENCE FLMHAPAFET AGTYLRLVKI NDWTEITQFI LEHRAKGScK YALPLRIPPS DATA SEQUENCE AcLSPQAYQQ GVTVDSIGML PRFIPENQRT VAVYSLKIAG WHGPKAPYTS DATA SEQUENCE TLLPPELSE 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.272 176.600 -0.547 0.000 0.988 1 K CA 0.000 56.049 56.287 -0.397 0.000 0.838 1 K CB 0.000 32.420 32.500 -0.133 0.000 1.064 2 Y N -0.243 120.077 120.300 0.034 0.000 2.753 2 Y HA 0.730 5.280 4.550 -0.000 0.000 0.324 2 Y C -0.275 175.664 175.900 0.065 0.000 1.147 2 Y CA -1.163 56.969 58.100 0.053 0.000 1.173 2 Y CB 1.938 40.428 38.460 0.050 0.000 1.361 2 Y HN 0.751 nan 8.280 nan 0.000 0.545 3 A N 1.253 124.251 122.820 0.297 0.000 2.252 3 A HA 0.525 4.845 4.320 -0.001 0.000 0.309 3 A C -0.922 176.761 177.584 0.164 0.000 1.285 3 A CA -0.483 51.700 52.037 0.244 0.000 0.900 3 A CB -0.275 18.927 19.000 0.336 0.000 1.157 3 A HN 0.681 nan 8.150 nan 0.000 0.536 4 L N 2.210 123.485 121.223 0.087 0.000 2.525 4 L HA 0.293 4.633 4.340 -0.001 0.000 0.278 4 L C 0.954 177.710 176.870 -0.190 0.000 1.218 4 L CA 0.772 55.592 54.840 -0.033 0.000 0.878 4 L CB 0.769 42.827 42.059 -0.001 0.000 1.127 4 L HN 0.792 nan 8.230 nan 0.000 0.492 5 A N 3.454 126.004 122.820 -0.450 0.000 2.327 5 A HA 0.205 4.524 4.320 -0.001 0.000 0.283 5 A C -0.219 177.181 177.584 -0.307 0.000 1.127 5 A CA -0.663 50.854 52.037 -0.867 0.000 0.810 5 A CB 0.259 18.751 19.000 -0.846 0.000 1.066 5 A HN 0.721 nan 8.150 nan 0.000 0.492 6 D N 2.016 122.349 120.400 -0.111 0.000 2.493 6 D HA 0.149 4.789 4.640 -0.001 0.000 0.240 6 D C 1.358 177.647 176.300 -0.018 0.000 1.142 6 D CA 0.785 54.800 54.000 0.025 0.000 0.872 6 D CB 1.096 41.968 40.800 0.121 0.000 1.173 6 D HN 0.518 nan 8.370 nan 0.000 0.467 7 A N 3.404 126.220 122.820 -0.007 0.000 1.972 7 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 7 A C 2.217 179.810 177.584 0.014 0.000 1.169 7 A CA 1.961 53.994 52.037 -0.007 0.000 0.635 7 A CB -0.564 18.434 19.000 -0.003 0.000 0.810 7 A HN 0.690 nan 8.150 nan 0.000 0.446 8 S N 0.315 116.031 115.700 0.027 0.000 2.400 8 S HA -0.126 4.344 4.470 -0.001 0.000 0.232 8 S C 1.725 176.369 174.600 0.073 0.000 1.025 8 S CA 1.441 59.667 58.200 0.043 0.000 0.993 8 S CB -0.791 62.434 63.200 0.041 0.000 0.808 8 S HN 0.490 nan 8.310 nan 0.000 0.478 9 L N 0.996 122.255 121.223 0.060 0.000 2.265 9 L HA -0.049 4.291 4.340 -0.001 0.000 0.215 9 L C 2.619 179.571 176.870 0.137 0.000 1.117 9 L CA 1.135 56.016 54.840 0.068 0.000 0.782 9 L CB -0.556 41.513 42.059 0.018 0.000 0.914 9 L HN 0.321 nan 8.230 nan 0.000 0.441 10 K N 0.279 120.739 120.400 0.100 0.000 2.147 10 K HA -0.079 4.241 4.320 -0.001 0.000 0.205 10 K C 0.860 177.557 176.600 0.161 0.000 1.049 10 K CA 0.981 57.332 56.287 0.106 0.000 0.936 10 K CB -0.002 32.518 32.500 0.035 0.000 0.722 10 K HN 0.418 nan 8.250 nan 0.000 0.446 11 M N -2.027 117.662 119.600 0.149 0.000 2.744 11 M HA 0.545 5.024 4.480 -0.001 0.000 0.283 11 M C -0.899 175.338 176.300 -0.106 0.000 1.275 11 M CA -1.025 54.247 55.300 -0.046 0.000 0.796 11 M CB 1.224 33.767 32.600 -0.096 0.000 1.739 11 M HN -0.198 nan 8.290 nan 0.000 0.454 12 A N 1.206 123.743 122.820 -0.471 0.000 2.547 12 A HA 0.051 4.371 4.320 -0.001 0.000 0.233 12 A C -0.125 177.450 177.584 -0.015 0.000 1.067 12 A CA 0.322 52.161 52.037 -0.329 0.000 0.763 12 A CB -0.224 18.612 19.000 -0.274 0.000 1.007 12 A HN 0.823 nan 8.150 nan 0.000 0.506 13 D N 1.718 122.151 120.400 0.054 0.000 2.371 13 D HA 0.181 4.821 4.640 -0.001 0.000 0.256 13 D C -1.465 174.816 176.300 -0.032 0.000 1.193 13 D CA -1.519 52.491 54.000 0.017 0.000 0.881 13 D CB 1.016 41.803 40.800 -0.021 0.000 1.143 13 D HN 0.181 nan 8.370 nan 0.000 0.473 14 P HA -0.041 nan 4.420 nan 0.000 0.225 14 P C 0.434 177.725 177.300 -0.015 0.000 1.148 14 P CA 0.695 63.786 63.100 -0.016 0.000 0.779 14 P CB 0.354 32.047 31.700 -0.011 0.000 0.780 15 N N -1.184 117.494 118.700 -0.037 0.000 2.254 15 N HA 0.081 4.820 4.740 -0.001 0.000 0.190 15 N C 1.644 177.101 175.510 -0.089 0.000 1.107 15 N CA -0.017 53.010 53.050 -0.039 0.000 0.869 15 N CB -0.007 38.461 38.487 -0.031 0.000 0.983 15 N HN 0.142 nan 8.380 nan 0.000 0.487 16 R N 0.194 120.575 120.500 -0.197 0.000 2.081 16 R HA 0.055 4.395 4.340 -0.001 0.000 0.235 16 R C -0.054 175.984 176.300 -0.437 0.000 1.131 16 R CA 1.029 56.886 56.100 -0.406 0.000 0.960 16 R CB 0.024 29.912 30.300 -0.686 0.000 0.856 16 R HN 0.036 nan 8.270 nan 0.000 0.436 17 F N 1.571 121.556 119.950 0.057 0.000 2.395 17 F HA 0.291 4.818 4.527 -0.001 0.000 0.347 17 F C 0.359 176.198 175.800 0.065 0.000 1.157 17 F CA -1.005 57.048 58.000 0.090 0.000 1.272 17 F CB 0.625 39.733 39.000 0.180 0.000 1.607 17 F HN -0.196 nan 8.300 nan 0.000 0.571 18 R N 0.711 121.312 120.500 0.168 0.000 2.828 18 R HA 0.706 5.046 4.340 -0.001 0.000 0.270 18 R C 0.289 176.663 176.300 0.123 0.000 1.244 18 R CA -0.118 56.049 56.100 0.113 0.000 1.143 18 R CB 0.065 30.403 30.300 0.064 0.000 1.128 18 R HN 0.638 nan 8.270 nan 0.000 0.587 19 G N 0.067 108.916 108.800 0.082 0.000 3.434 19 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.686 19 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.686 19 G C -0.083 174.854 174.900 0.061 0.000 1.099 19 G CA -0.444 44.698 45.100 0.070 0.000 0.931 19 G HN 0.473 nan 8.290 nan 0.000 0.520 20 K N 0.436 120.862 120.400 0.043 0.000 2.209 20 K HA -0.086 4.234 4.320 -0.001 0.000 0.204 20 K C 1.708 178.327 176.600 0.033 0.000 1.048 20 K CA 1.684 57.992 56.287 0.035 0.000 0.940 20 K CB 0.048 32.563 32.500 0.025 0.000 0.729 20 K HN 0.596 nan 8.250 nan 0.000 0.451 21 D N 0.750 121.170 120.400 0.033 0.000 2.120 21 D HA -0.073 4.566 4.640 -0.001 0.000 0.202 21 D C 0.383 176.702 176.300 0.030 0.000 0.972 21 D CA 0.355 54.370 54.000 0.025 0.000 0.837 21 D CB -0.363 40.448 40.800 0.019 0.000 0.989 21 D HN -0.047 nan 8.370 nan 0.000 0.469 22 L N 2.587 123.837 121.223 0.045 0.000 2.706 22 L HA -0.021 4.319 4.340 -0.001 0.000 0.282 22 L C -1.923 174.995 176.870 0.081 0.000 1.219 22 L CA -0.120 54.757 54.840 0.061 0.000 0.935 22 L CB -0.965 41.164 42.059 0.116 0.000 1.204 22 L HN -0.115 nan 8.230 nan 0.000 0.491 23 P HA 0.045 nan 4.420 nan 0.000 0.268 23 P C -0.320 177.046 177.300 0.111 0.000 1.205 23 P CA -0.344 62.803 63.100 0.077 0.000 0.771 23 P CB 0.650 32.391 31.700 0.068 0.000 0.858 24 V N 4.612 124.547 119.914 0.034 0.000 2.843 24 V HA 0.073 4.193 4.120 -0.001 0.000 0.305 24 V C 0.059 176.076 176.094 -0.128 0.000 1.065 24 V CA -0.179 62.103 62.300 -0.030 0.000 1.116 24 V CB 0.434 32.237 31.823 -0.034 0.000 0.968 24 V HN 0.386 nan 8.190 nan 0.000 0.487 25 L N 6.034 127.073 121.223 -0.307 0.000 2.277 25 L HA 0.480 4.820 4.340 -0.001 0.000 0.284 25 L C -0.211 176.485 176.870 -0.290 0.000 1.028 25 L CA -0.611 53.937 54.840 -0.486 0.000 0.835 25 L CB 1.023 42.412 42.059 -1.116 0.000 1.215 25 L HN 0.686 nan 8.230 nan 0.000 0.425 26 D N 3.265 123.548 120.400 -0.196 0.000 2.360 26 D HA 0.281 4.921 4.640 -0.001 0.000 0.242 26 D C -0.383 175.823 176.300 -0.157 0.000 1.184 26 D CA 0.056 53.972 54.000 -0.141 0.000 0.930 26 D CB 1.537 42.279 40.800 -0.096 0.000 1.161 26 D HN 0.450 nan 8.370 nan 0.000 0.447 27 Q N -0.089 119.636 119.800 -0.125 0.000 2.462 27 Q HA 0.471 4.811 4.340 -0.001 0.000 0.285 27 Q C -1.532 174.417 176.000 -0.085 0.000 1.035 27 Q CA -0.641 55.085 55.803 -0.128 0.000 0.799 27 Q CB 1.934 30.582 28.738 -0.150 0.000 1.452 27 Q HN 0.189 nan 8.270 nan 0.000 0.404 28 L N 1.105 122.283 121.223 -0.074 0.000 2.334 28 L HA 0.686 5.026 4.340 -0.001 0.000 0.270 28 L C 0.299 177.148 176.870 -0.034 0.000 1.018 28 L CA -0.338 54.475 54.840 -0.046 0.000 0.811 28 L CB 1.675 43.714 42.059 -0.034 0.000 1.271 28 L HN 0.992 nan 8.230 nan 0.000 0.443 29 T N -2.868 111.672 114.554 -0.023 0.000 2.922 29 T HA 0.428 4.778 4.350 -0.001 0.000 0.281 29 T C -0.101 174.595 174.700 -0.008 0.000 1.005 29 T CA -0.855 61.236 62.100 -0.015 0.000 0.982 29 T CB 1.585 70.444 68.868 -0.014 0.000 1.158 29 T HN 0.336 nan 8.240 nan 0.000 0.566 30 D N 1.955 122.351 120.400 -0.006 0.000 2.357 30 D HA 0.349 4.989 4.640 -0.001 0.000 0.242 30 D C -2.041 174.259 176.300 -0.001 0.000 1.153 30 D CA -0.998 53.001 54.000 -0.002 0.000 0.918 30 D CB 0.733 41.529 40.800 -0.007 0.000 1.181 30 D HN 0.346 nan 8.370 nan 0.000 0.435 31 P HA 0.157 nan 4.420 nan 0.000 0.271 31 P C -2.488 174.814 177.300 0.003 0.000 1.233 31 P CA -0.767 62.336 63.100 0.005 0.000 0.789 31 P CB -0.132 31.575 31.700 0.011 0.000 0.951 32 P HA 0.089 nan 4.420 nan 0.000 0.265 32 P C 0.663 177.965 177.300 0.004 0.000 1.193 32 P CA 1.173 64.275 63.100 0.002 0.000 0.765 32 P CB 0.051 31.753 31.700 0.002 0.000 0.823 33 G N 1.100 109.901 108.800 0.003 0.000 2.147 33 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.244 33 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.244 33 G C -0.141 174.761 174.900 0.003 0.000 1.005 33 G CA -0.259 44.844 45.100 0.004 0.000 0.713 33 G HN 0.518 nan 8.290 nan 0.000 0.515 34 V N 1.360 121.273 119.914 -0.001 0.000 2.448 34 V HA 0.730 4.850 4.120 -0.001 0.000 0.295 34 V C 0.512 176.595 176.094 -0.018 0.000 1.025 34 V CA -0.526 61.770 62.300 -0.007 0.000 0.859 34 V CB 1.683 33.504 31.823 -0.002 0.000 0.988 34 V HN 0.657 nan 8.190 nan 0.000 0.431 35 R N 4.138 124.621 120.500 -0.027 0.000 2.534 35 R HA 0.692 5.032 4.340 -0.001 0.000 0.301 35 R C -0.927 175.328 176.300 -0.076 0.000 0.961 35 R CA -0.967 55.110 56.100 -0.039 0.000 0.871 35 R CB 1.774 32.065 30.300 -0.016 0.000 1.170 35 R HN 0.416 nan 8.270 nan 0.000 0.446 36 R N 2.305 122.743 120.500 -0.102 0.000 2.349 36 R HA 0.434 4.774 4.340 -0.001 0.000 0.299 36 R C -0.557 175.621 176.300 -0.203 0.000 1.027 36 R CA -0.792 55.212 56.100 -0.159 0.000 0.958 36 R CB 1.704 31.904 30.300 -0.167 0.000 1.047 36 R HN 0.481 nan 8.270 nan 0.000 0.468 37 V N 3.158 122.936 119.914 -0.227 0.000 2.914 37 V HA 0.251 4.370 4.120 -0.001 0.000 0.314 37 V C 0.610 176.559 176.094 -0.241 0.000 1.084 37 V CA -0.678 61.500 62.300 -0.204 0.000 0.963 37 V CB 1.921 33.671 31.823 -0.122 0.000 1.025 37 V HN 0.737 nan 8.190 nan 0.000 0.432 38 Y N 0.561 120.843 120.300 -0.029 0.000 2.263 38 Y HA 0.027 4.576 4.550 -0.001 0.000 0.292 38 Y C 0.925 176.584 175.900 -0.403 0.000 1.130 38 Y CA 1.161 59.174 58.100 -0.145 0.000 1.179 38 Y CB 0.249 38.725 38.460 0.027 0.000 0.998 38 Y HN 0.666 nan 8.280 nan 0.000 0.532 39 H N -3.020 116.124 119.070 0.123 0.000 3.008 39 H HA 0.451 5.007 4.556 -0.000 0.000 0.354 39 H C -0.088 175.225 175.328 -0.025 0.000 1.252 39 H CA -0.793 55.289 56.048 0.057 0.000 1.117 39 H CB 1.817 31.641 29.762 0.102 0.000 1.857 39 H HN -0.203 nan 8.280 nan 0.000 0.547 40 I N -0.931 119.689 120.570 0.084 0.000 4.199 40 I HA 0.026 4.196 4.170 -0.001 0.000 0.280 40 I C -0.297 175.884 176.117 0.106 0.000 1.122 40 I CA 0.018 61.279 61.300 -0.065 0.000 1.318 40 I CB 0.501 38.338 38.000 -0.272 0.000 1.737 40 I HN 0.353 nan 8.210 nan 0.000 0.428 41 Q N 1.280 121.134 119.800 0.090 0.000 2.227 41 Q HA 0.445 4.785 4.340 -0.001 0.000 0.245 41 Q C 0.813 176.890 176.000 0.129 0.000 0.926 41 Q CA 0.246 56.114 55.803 0.109 0.000 0.895 41 Q CB 1.590 30.383 28.738 0.090 0.000 1.230 41 Q HN 0.341 nan 8.270 nan 0.000 0.450 42 A N 1.282 124.167 122.820 0.109 0.000 1.898 42 A HA 0.172 4.492 4.320 -0.001 0.000 0.216 42 A C 0.900 178.541 177.584 0.095 0.000 1.181 42 A CA 1.733 53.823 52.037 0.089 0.000 0.620 42 A CB -0.158 18.882 19.000 0.067 0.000 0.819 42 A HN 0.682 nan 8.150 nan 0.000 0.442 43 G N -2.461 106.402 108.800 0.104 0.000 2.827 43 G HA2 0.509 4.469 3.960 -0.001 0.000 0.296 43 G HA3 0.509 4.469 3.960 -0.001 0.000 0.296 43 G C -0.859 174.120 174.900 0.133 0.000 1.362 43 G CA -0.901 44.265 45.100 0.110 0.000 0.809 43 G HN 0.218 nan 8.290 nan 0.000 0.522 44 L N 1.116 122.437 121.223 0.164 0.000 2.439 44 L HA 0.289 4.629 4.340 -0.001 0.000 0.269 44 L C -1.864 175.176 176.870 0.282 0.000 1.179 44 L CA -1.239 53.744 54.840 0.239 0.000 0.828 44 L CB 0.604 42.869 42.059 0.343 0.000 1.106 44 L HN 0.229 nan 8.230 nan 0.000 0.467 45 P HA 0.034 nan 4.420 nan 0.000 0.272 45 P C -1.083 176.300 177.300 0.139 0.000 1.223 45 P CA -0.335 62.868 63.100 0.172 0.000 0.784 45 P CB 0.475 32.264 31.700 0.147 0.000 0.923 46 D N 2.509 122.913 120.400 0.007 0.000 2.347 46 D HA 0.144 4.784 4.640 -0.001 0.000 0.235 46 D C -1.822 174.229 176.300 -0.415 0.000 1.149 46 D CA -2.180 51.725 54.000 -0.157 0.000 0.850 46 D CB 0.918 41.729 40.800 0.018 0.000 1.061 46 D HN 0.083 nan 8.370 nan 0.000 0.487 47 P HA 0.038 nan 4.420 nan 0.000 0.233 47 P C 0.635 177.411 177.300 -0.873 0.000 1.167 47 P CA 0.554 63.017 63.100 -1.060 0.000 0.770 47 P CB 0.008 30.613 31.700 -1.824 0.000 0.837 48 F N -0.293 119.393 119.950 -0.441 0.000 2.727 48 F HA 0.117 4.643 4.527 -0.000 0.000 0.302 48 F C 1.357 177.044 175.800 -0.187 0.000 1.097 48 F CA -0.419 57.420 58.000 -0.268 0.000 1.330 48 F CB -0.480 38.400 39.000 -0.200 0.000 1.084 48 F HN -0.076 nan 8.300 nan 0.000 0.578 49 Q N 1.857 121.617 119.800 -0.067 0.000 2.313 49 Q HA 0.279 4.619 4.340 -0.001 0.000 0.266 49 Q C -2.662 173.280 176.000 -0.098 0.000 0.989 49 Q CA -2.068 53.700 55.803 -0.058 0.000 0.890 49 Q CB 0.229 28.925 28.738 -0.070 0.000 1.200 49 Q HN 0.019 nan 8.270 nan 0.000 0.396 50 P HA 0.122 nan 4.420 nan 0.000 0.267 50 P C -2.355 174.868 177.300 -0.127 0.000 1.205 50 P CA -0.624 62.422 63.100 -0.090 0.000 0.765 50 P CB 0.089 31.753 31.700 -0.059 0.000 0.828 51 P HA 0.108 nan 4.420 nan 0.000 0.272 51 P C 0.142 177.315 177.300 -0.212 0.000 1.240 51 P CA -0.083 62.878 63.100 -0.231 0.000 0.791 51 P CB 0.432 31.984 31.700 -0.248 0.000 0.978 52 S N -0.181 115.328 115.700 -0.319 0.000 2.720 52 S HA 0.199 4.669 4.470 -0.001 0.000 0.222 52 S C 0.435 174.964 174.600 -0.118 0.000 0.958 52 S CA 0.087 58.155 58.200 -0.221 0.000 0.943 52 S CB -0.891 62.084 63.200 -0.375 0.000 0.779 52 S HN 0.359 nan 8.310 nan 0.000 0.526 53 L N 0.350 121.485 121.223 -0.147 0.000 2.724 53 L HA 0.406 4.745 4.340 -0.001 0.000 0.258 53 L C -3.027 173.795 176.870 -0.080 0.000 0.967 53 L CA -2.055 52.749 54.840 -0.061 0.000 0.891 53 L CB 1.640 43.693 42.059 -0.011 0.000 1.456 53 L HN -0.175 nan 8.230 nan 0.000 0.416 54 P HA 0.250 nan 4.420 nan 0.000 0.268 54 P C -0.968 176.289 177.300 -0.072 0.000 1.205 54 P CA 0.217 63.283 63.100 -0.056 0.000 0.771 54 P CB 0.392 32.070 31.700 -0.036 0.000 0.858 55 I N 2.224 122.739 120.570 -0.092 0.000 2.352 55 I HA 0.131 4.301 4.170 -0.001 0.000 0.290 55 I C 0.604 176.651 176.117 -0.117 0.000 1.036 55 I CA 0.063 61.297 61.300 -0.109 0.000 1.336 55 I CB 0.644 38.568 38.000 -0.126 0.000 1.407 55 I HN 0.236 nan 8.210 nan 0.000 0.497 56 T N 5.788 120.267 114.554 -0.125 0.000 2.907 56 T HA 0.472 4.821 4.350 -0.001 0.000 0.284 56 T C -0.167 174.347 174.700 -0.309 0.000 1.004 56 T CA -0.487 61.480 62.100 -0.222 0.000 1.063 56 T CB 1.932 70.670 68.868 -0.218 0.000 0.992 56 T HN 0.203 nan 8.240 nan 0.000 0.483 57 V N 3.302 122.970 119.914 -0.410 0.000 2.407 57 V HA 0.421 4.540 4.120 -0.001 0.000 0.291 57 V C -1.092 174.738 176.094 -0.441 0.000 1.018 57 V CA -0.910 61.193 62.300 -0.329 0.000 0.842 57 V CB 0.470 32.203 31.823 -0.150 0.000 0.996 57 V HN 0.780 nan 8.190 nan 0.000 0.426 58 Y N 3.232 123.385 120.300 -0.246 0.000 2.519 58 Y HA 0.639 5.189 4.550 -0.000 0.000 0.324 58 Y C -0.384 175.617 175.900 0.167 0.000 1.214 58 Y CA -0.578 57.491 58.100 -0.052 0.000 1.260 58 Y CB 1.320 39.707 38.460 -0.120 0.000 1.311 58 Y HN 0.552 nan 8.280 nan 0.000 0.505 59 Y N 0.013 120.492 120.300 0.299 0.000 2.536 59 Y HA 0.755 5.304 4.550 -0.001 0.000 0.347 59 Y C -0.855 175.205 175.900 0.268 0.000 1.000 59 Y CA -1.149 57.096 58.100 0.242 0.000 1.051 59 Y CB 1.839 40.386 38.460 0.145 0.000 1.259 59 Y HN 0.612 nan 8.280 nan 0.000 0.468 60 A N 2.969 125.813 122.820 0.041 0.000 2.455 60 A HA 0.764 5.084 4.320 -0.001 0.000 0.300 60 A C -2.139 175.469 177.584 0.040 0.000 1.040 60 A CA -0.613 51.490 52.037 0.111 0.000 0.697 60 A CB 1.250 20.307 19.000 0.096 0.000 1.265 60 A HN 0.459 nan 8.150 nan 0.000 0.407 61 V N 2.743 122.692 119.914 0.057 0.000 2.483 61 V HA 0.355 4.475 4.120 -0.001 0.000 0.297 61 V C -0.557 175.400 176.094 -0.228 0.000 1.027 61 V CA -0.403 61.884 62.300 -0.022 0.000 0.855 61 V CB 1.453 33.293 31.823 0.028 0.000 0.995 61 V HN 0.844 nan 8.190 nan 0.000 0.424 62 L N 4.847 125.934 121.223 -0.227 0.000 2.385 62 L HA 0.364 4.703 4.340 -0.001 0.000 0.285 62 L C 1.459 178.115 176.870 -0.358 0.000 1.125 62 L CA 0.719 55.376 54.840 -0.306 0.000 0.890 62 L CB 0.203 42.047 42.059 -0.358 0.000 1.251 62 L HN 0.630 nan 8.230 nan 0.000 0.445 63 E N 3.744 123.491 120.200 -0.755 0.000 2.047 63 E HA -0.056 4.294 4.350 -0.001 0.000 0.191 63 E C 0.302 176.862 176.600 -0.067 0.000 0.987 63 E CA 1.116 57.285 56.400 -0.384 0.000 0.799 63 E CB 0.083 29.503 29.700 -0.467 0.000 0.752 63 E HN 0.579 nan 8.360 nan 0.000 0.449 64 R N -0.294 120.263 120.500 0.096 0.000 2.514 64 R HA 0.434 4.774 4.340 -0.001 0.000 0.301 64 R C 0.824 177.230 176.300 0.177 0.000 0.962 64 R CA 0.065 56.266 56.100 0.168 0.000 0.882 64 R CB 1.633 32.069 30.300 0.226 0.000 1.143 64 R HN 0.019 nan 8.270 nan 0.000 0.452 65 A N 1.795 124.706 122.820 0.151 0.000 1.986 65 A HA -0.162 4.158 4.320 -0.001 0.000 0.220 65 A C 1.315 179.019 177.584 0.201 0.000 1.171 65 A CA 1.418 53.551 52.037 0.161 0.000 0.640 65 A CB -0.214 18.876 19.000 0.150 0.000 0.811 65 A HN 0.742 nan 8.150 nan 0.000 0.451 66 c N -0.340 118.409 118.600 0.248 0.000 2.855 66 c HA 0.316 4.886 4.570 -0.001 0.000 0.279 66 c C 1.400 175.768 174.090 0.463 0.000 1.270 66 c CA -0.863 55.687 56.329 0.369 0.000 1.702 66 c CB -1.334 41.414 42.510 0.397 0.000 1.949 66 c HN 0.388 nan 8.230 nan 0.000 0.618 67 R N 1.143 121.847 120.500 0.340 0.000 2.542 67 R HA 0.546 4.886 4.340 -0.001 0.000 0.227 67 R C 0.170 176.669 176.300 0.331 0.000 1.257 67 R CA 0.105 56.385 56.100 0.301 0.000 1.053 67 R CB -0.164 30.264 30.300 0.214 0.000 1.463 67 R HN 0.195 nan 8.270 nan 0.000 0.550 68 S N -0.530 115.293 115.700 0.205 0.000 2.634 68 S HA 0.630 5.099 4.470 -0.001 0.000 0.296 68 S C -0.790 173.876 174.600 0.110 0.000 1.104 68 S CA -0.826 57.470 58.200 0.159 0.000 0.920 68 S CB 2.251 65.564 63.200 0.190 0.000 1.111 68 S HN 0.273 nan 8.310 nan 0.000 0.493 69 V N 1.776 121.715 119.914 0.041 0.000 2.656 69 V HA 0.615 4.735 4.120 -0.001 0.000 0.307 69 V C -1.166 174.888 176.094 -0.067 0.000 1.051 69 V CA -0.793 61.541 62.300 0.057 0.000 0.893 69 V CB 1.459 33.308 31.823 0.043 0.000 0.999 69 V HN 0.702 nan 8.190 nan 0.000 0.426 70 L N 5.503 126.697 121.223 -0.047 0.000 2.324 70 L HA 0.568 4.908 4.340 -0.001 0.000 0.274 70 L C -0.672 176.114 176.870 -0.139 0.000 1.012 70 L CA -0.025 54.744 54.840 -0.118 0.000 0.859 70 L CB 0.931 42.946 42.059 -0.073 0.000 1.224 70 L HN 0.605 nan 8.230 nan 0.000 0.429 71 L N 5.637 126.686 121.223 -0.290 0.000 2.325 71 L HA 0.428 4.768 4.340 -0.001 0.000 0.284 71 L C 0.016 176.581 176.870 -0.507 0.000 1.089 71 L CA 0.113 54.654 54.840 -0.497 0.000 0.836 71 L CB 0.141 41.713 42.059 -0.812 0.000 1.184 71 L HN 0.785 nan 8.230 nan 0.000 0.444 72 N N 2.440 120.997 118.700 -0.238 0.000 2.745 72 N HA 0.776 5.515 4.740 -0.001 0.000 0.256 72 N C -1.821 173.793 175.510 0.172 0.000 1.268 72 N CA -0.450 52.606 53.050 0.011 0.000 0.887 72 N CB 2.200 40.695 38.487 0.015 0.000 1.575 72 N HN 0.620 nan 8.380 nan 0.000 0.496 73 A N 1.596 124.500 122.820 0.141 0.000 2.586 73 A HA 0.659 4.978 4.320 -0.001 0.000 0.290 73 A C -2.976 174.593 177.584 -0.024 0.000 1.086 73 A CA -0.810 51.136 52.037 -0.150 0.000 0.665 73 A CB 0.835 19.381 19.000 -0.757 0.000 1.279 73 A HN 0.415 nan 8.150 nan 0.000 0.423 74 P HA 0.354 nan 4.420 nan 0.000 0.268 74 P C -0.313 177.034 177.300 0.078 0.000 1.208 74 P CA 0.264 63.390 63.100 0.043 0.000 0.777 74 P CB 0.799 32.536 31.700 0.063 0.000 0.875 75 S N 0.460 116.211 115.700 0.085 0.000 2.569 75 S HA 0.262 4.731 4.470 -0.001 0.000 0.280 75 S C 0.500 175.167 174.600 0.112 0.000 1.111 75 S CA -0.584 57.685 58.200 0.115 0.000 0.887 75 S CB 1.071 64.340 63.200 0.114 0.000 1.095 75 S HN 0.272 nan 8.310 nan 0.000 0.476 76 E N 1.771 122.082 120.200 0.184 0.000 2.318 76 E HA 0.126 4.476 4.350 -0.001 0.000 0.193 76 E C 2.060 178.633 176.600 -0.046 0.000 0.998 76 E CA 0.881 57.349 56.400 0.114 0.000 0.859 76 E CB -0.329 29.518 29.700 0.245 0.000 0.812 76 E HN 0.678 nan 8.360 nan 0.000 0.492 77 A N 2.410 125.283 122.820 0.088 0.000 1.915 77 A HA -0.201 4.118 4.320 -0.001 0.000 0.220 77 A C -0.267 177.210 177.584 -0.180 0.000 1.198 77 A CA 1.890 53.890 52.037 -0.062 0.000 0.647 77 A CB -1.682 17.400 19.000 0.136 0.000 0.825 77 A HN 0.182 nan 8.150 nan 0.000 0.456 78 P HA -0.175 nan 4.420 nan 0.000 0.215 78 P C 1.689 178.906 177.300 -0.138 0.000 1.157 78 P CA 1.720 64.759 63.100 -0.102 0.000 0.868 78 P CB -0.048 31.625 31.700 -0.046 0.000 0.788 79 Q N -0.640 119.080 119.800 -0.133 0.000 2.170 79 Q HA -0.121 4.218 4.340 -0.001 0.000 0.203 79 Q C 1.911 177.781 176.000 -0.216 0.000 0.976 79 Q CA 1.319 57.039 55.803 -0.138 0.000 0.858 79 Q CB -1.051 27.625 28.738 -0.105 0.000 0.907 79 Q HN 0.105 nan 8.270 nan 0.000 0.433 80 I N -0.485 119.869 120.570 -0.359 0.000 2.286 80 I HA -0.213 3.956 4.170 -0.001 0.000 0.248 80 I C 1.986 177.912 176.117 -0.319 0.000 1.115 80 I CA 0.810 61.820 61.300 -0.484 0.000 1.392 80 I CB -1.013 36.447 38.000 -0.900 0.000 1.065 80 I HN 0.103 nan 8.210 nan 0.000 0.418 81 V N 0.856 120.585 119.914 -0.308 0.000 2.255 81 V HA -0.221 3.898 4.120 -0.001 0.000 0.243 81 V C 2.637 178.723 176.094 -0.014 0.000 1.038 81 V CA 1.523 63.683 62.300 -0.233 0.000 1.008 81 V CB -0.618 30.990 31.823 -0.358 0.000 0.645 81 V HN 0.309 nan 8.190 nan 0.000 0.449 82 R N 0.617 121.086 120.500 -0.052 0.000 2.097 82 R HA -0.143 4.196 4.340 -0.001 0.000 0.236 82 R C 2.265 178.553 176.300 -0.020 0.000 1.135 82 R CA 1.701 57.792 56.100 -0.015 0.000 0.934 82 R CB -1.064 29.216 30.300 -0.032 0.000 0.846 82 R HN 0.566 nan 8.270 nan 0.000 0.431 83 G N 0.503 109.269 108.800 -0.057 0.000 2.807 83 G HA2 0.030 3.990 3.960 -0.001 0.000 0.207 83 G HA3 0.030 3.990 3.960 -0.001 0.000 0.207 83 G C 0.149 175.008 174.900 -0.068 0.000 1.151 83 G CA 0.299 45.361 45.100 -0.063 0.000 0.800 83 G HN 0.416 nan 8.290 nan 0.000 0.523 84 A N 0.921 123.712 122.820 -0.049 0.000 2.488 84 A HA 0.532 4.851 4.320 -0.001 0.000 0.249 84 A C 1.126 178.632 177.584 -0.130 0.000 1.083 84 A CA 0.259 52.239 52.037 -0.095 0.000 0.768 84 A CB 0.208 19.142 19.000 -0.109 0.000 1.017 84 A HN 0.768 nan 8.150 nan 0.000 0.496 85 S N 1.560 117.181 115.700 -0.132 0.000 2.606 85 S HA 0.110 4.580 4.470 -0.001 0.000 0.257 85 S C 0.981 175.497 174.600 -0.141 0.000 1.327 85 S CA 0.592 58.725 58.200 -0.111 0.000 0.984 85 S CB 0.502 63.650 63.200 -0.086 0.000 0.941 85 S HN 0.787 nan 8.310 nan 0.000 0.576 86 E N 0.720 120.859 120.200 -0.101 0.000 2.072 86 E HA -0.114 4.235 4.350 -0.001 0.000 0.191 86 E C 1.247 177.782 176.600 -0.108 0.000 0.985 86 E CA 1.843 58.186 56.400 -0.096 0.000 0.801 86 E CB -0.501 29.164 29.700 -0.058 0.000 0.750 86 E HN 0.704 nan 8.360 nan 0.000 0.452 87 D N -0.385 119.961 120.400 -0.090 0.000 2.088 87 D HA -0.168 4.472 4.640 -0.001 0.000 0.191 87 D C 2.063 178.297 176.300 -0.111 0.000 0.992 87 D CA 1.932 55.886 54.000 -0.077 0.000 0.831 87 D CB -0.670 40.097 40.800 -0.055 0.000 0.973 87 D HN 0.124 nan 8.370 nan 0.000 0.447 88 V N 0.600 120.427 119.914 -0.146 0.000 2.255 88 V HA -0.245 3.875 4.120 -0.001 0.000 0.247 88 V C 2.449 178.299 176.094 -0.407 0.000 1.051 88 V CA 1.839 64.019 62.300 -0.200 0.000 1.018 88 V CB -0.578 31.127 31.823 -0.197 0.000 0.641 88 V HN 0.153 nan 8.190 nan 0.000 0.445 89 R N 0.868 121.037 120.500 -0.552 0.000 2.316 89 R HA -0.244 4.095 4.340 -0.001 0.000 0.232 89 R C 2.276 178.371 176.300 -0.343 0.000 1.137 89 R CA 1.675 57.328 56.100 -0.745 0.000 1.012 89 R CB -0.222 29.831 30.300 -0.411 0.000 0.859 89 R HN 0.786 nan 8.270 nan 0.000 0.474 90 K N -0.274 120.012 120.400 -0.190 0.000 2.062 90 K HA -0.174 4.146 4.320 -0.001 0.000 0.205 90 K C 0.794 177.395 176.600 0.003 0.000 1.051 90 K CA 0.880 57.128 56.287 -0.065 0.000 0.941 90 K CB -0.054 32.419 32.500 -0.044 0.000 0.719 90 K HN 0.015 nan 8.250 nan 0.000 0.440 91 Q N 1.896 121.709 119.800 0.022 0.000 2.278 91 Q HA 0.311 4.650 4.340 -0.001 0.000 0.257 91 Q C -2.490 173.661 176.000 0.252 0.000 0.928 91 Q CA -2.748 53.119 55.803 0.107 0.000 0.932 91 Q CB 1.665 30.458 28.738 0.091 0.000 1.221 91 Q HN -0.010 nan 8.270 nan 0.000 0.434 92 P HA -0.060 nan 4.420 nan 0.000 0.270 92 P C -1.509 175.967 177.300 0.294 0.000 1.216 92 P CA 0.399 63.650 63.100 0.252 0.000 0.788 92 P CB 0.115 31.863 31.700 0.080 0.000 0.883 93 Y N -1.032 119.319 120.300 0.085 0.000 2.587 93 Y HA 0.645 5.194 4.550 -0.001 0.000 0.337 93 Y C -0.322 175.583 175.900 0.007 0.000 1.065 93 Y CA -1.302 56.815 58.100 0.029 0.000 1.126 93 Y CB 1.030 39.391 38.460 -0.165 0.000 1.279 93 Y HN 0.139 nan 8.280 nan 0.000 0.489 94 N N 1.473 120.301 118.700 0.214 0.000 2.456 94 N HA 0.513 5.253 4.740 -0.001 0.000 0.296 94 N C -1.856 173.803 175.510 0.249 0.000 1.102 94 N CA -0.502 52.632 53.050 0.140 0.000 0.924 94 N CB 2.164 40.733 38.487 0.137 0.000 1.186 94 N HN 0.758 nan 8.380 nan 0.000 0.492 95 L N 0.667 122.008 121.223 0.196 0.000 2.408 95 L HA 0.598 4.938 4.340 -0.001 0.000 0.268 95 L C -0.923 176.103 176.870 0.260 0.000 0.986 95 L CA -0.147 54.821 54.840 0.214 0.000 0.820 95 L CB 2.165 44.279 42.059 0.090 0.000 1.303 95 L HN 0.462 nan 8.230 nan 0.000 0.411 96 T N 5.677 120.347 114.554 0.193 0.000 2.921 96 T HA 0.663 5.013 4.350 -0.001 0.000 0.297 96 T C -0.787 173.987 174.700 0.123 0.000 1.013 96 T CA -0.203 62.002 62.100 0.175 0.000 0.990 96 T CB 1.224 70.156 68.868 0.108 0.000 1.023 96 T HN 0.442 nan 8.240 nan 0.000 0.447 97 I N 2.436 123.087 120.570 0.134 0.000 2.447 97 I HA 0.751 4.921 4.170 -0.001 0.000 0.287 97 I C -0.333 175.770 176.117 -0.023 0.000 1.023 97 I CA -0.833 60.500 61.300 0.056 0.000 1.083 97 I CB 1.674 39.758 38.000 0.140 0.000 1.245 97 I HN 0.762 nan 8.210 nan 0.000 0.434 98 A N 5.567 128.294 122.820 -0.155 0.000 2.515 98 A HA 0.808 5.128 4.320 -0.001 0.000 0.298 98 A C -2.205 175.096 177.584 -0.472 0.000 1.059 98 A CA -0.429 51.435 52.037 -0.289 0.000 0.698 98 A CB 1.167 19.975 19.000 -0.321 0.000 1.289 98 A HN 0.672 nan 8.150 nan 0.000 0.404 99 W N 0.402 121.357 121.300 -0.576 0.000 2.736 99 W HA 0.769 5.429 4.660 -0.000 0.000 0.335 99 W C -1.124 174.974 176.519 -0.702 0.000 1.059 99 W CA -0.114 56.940 57.345 -0.485 0.000 1.226 99 W CB 1.894 31.006 29.460 -0.580 0.000 1.416 99 W HN 0.523 nan 8.180 nan 0.000 0.505 100 F N 1.312 121.257 119.950 -0.008 0.000 2.599 100 F HA 0.508 5.035 4.527 -0.000 0.000 0.311 100 F C -0.082 175.653 175.800 -0.108 0.000 1.076 100 F CA -1.406 56.553 58.000 -0.069 0.000 0.937 100 F CB 1.642 40.572 39.000 -0.118 0.000 1.282 100 F HN 0.004 nan 8.300 nan 0.000 0.460 101 R N 2.442 122.962 120.500 0.033 0.000 2.229 101 R HA 0.534 4.873 4.340 -0.001 0.000 0.328 101 R C -1.055 175.199 176.300 -0.077 0.000 1.009 101 R CA -0.408 55.567 56.100 -0.209 0.000 0.864 101 R CB 0.361 30.590 30.300 -0.119 0.000 1.085 101 R HN 0.498 nan 8.270 nan 0.000 0.453 102 M N 2.816 122.333 119.600 -0.138 0.000 2.250 102 M HA 0.452 4.931 4.480 -0.001 0.000 0.344 102 M C 0.674 176.952 176.300 -0.037 0.000 1.150 102 M CA -0.334 54.923 55.300 -0.071 0.000 1.147 102 M CB 1.090 33.635 32.600 -0.093 0.000 1.498 102 M HN 0.810 nan 8.290 nan 0.000 0.461 103 G N 0.465 109.279 108.800 0.023 0.000 3.086 103 G HA2 0.658 4.618 3.960 -0.001 0.000 0.282 103 G HA3 0.658 4.618 3.960 -0.001 0.000 0.282 103 G C -0.682 174.249 174.900 0.052 0.000 1.343 103 G CA -0.719 44.399 45.100 0.030 0.000 0.895 103 G HN 0.827 nan 8.290 nan 0.000 0.557 104 G N -0.286 108.538 108.800 0.040 0.000 2.439 104 G HA2 0.366 4.326 3.960 -0.001 0.000 0.298 104 G HA3 0.366 4.326 3.960 -0.001 0.000 0.298 104 G C 0.453 175.380 174.900 0.045 0.000 1.044 104 G CA 0.645 45.767 45.100 0.037 0.000 1.168 104 G HN 1.327 nan 8.290 nan 0.000 0.433 105 N N -0.425 118.314 118.700 0.066 0.000 2.754 105 N HA -0.228 4.512 4.740 -0.001 0.000 0.248 105 N C -0.063 175.473 175.510 0.044 0.000 1.093 105 N CA 1.322 54.384 53.050 0.021 0.000 0.699 105 N CB -1.642 36.818 38.487 -0.045 0.000 1.016 105 N HN 1.207 nan 8.380 nan 0.000 0.552 106 c N -2.809 115.938 118.600 0.245 0.000 3.275 106 c HA 0.944 5.514 4.570 -0.001 0.000 0.340 106 c C -0.919 173.401 174.090 0.383 0.000 1.366 106 c CA -0.517 56.014 56.329 0.336 0.000 1.227 106 c CB 1.354 43.967 42.510 0.173 0.000 1.512 106 c HN 0.891 nan 8.230 nan 0.000 0.461 107 A N 1.064 124.123 122.820 0.399 0.000 2.455 107 A HA 0.849 5.169 4.320 -0.001 0.000 0.300 107 A C -1.226 176.596 177.584 0.396 0.000 1.040 107 A CA -0.470 51.708 52.037 0.234 0.000 0.697 107 A CB 0.891 19.800 19.000 -0.151 0.000 1.265 107 A HN 1.014 nan 8.150 nan 0.000 0.407 108 I N 3.036 123.804 120.570 0.331 0.000 2.339 108 I HA 0.337 4.507 4.170 -0.001 0.000 0.290 108 I C -2.410 173.922 176.117 0.358 0.000 0.994 108 I CA -2.109 59.388 61.300 0.328 0.000 1.191 108 I CB 2.193 40.323 38.000 0.217 0.000 1.343 108 I HN 0.339 nan 8.210 nan 0.000 0.458 109 P HA 0.249 nan 4.420 nan 0.000 0.276 109 P C 0.261 177.532 177.300 -0.049 0.000 1.235 109 P CA 0.120 63.209 63.100 -0.018 0.000 0.772 109 P CB 1.023 32.747 31.700 0.041 0.000 0.871 110 I N 0.379 120.800 120.570 -0.249 0.000 2.899 110 I HA 0.095 4.265 4.170 -0.001 0.000 0.257 110 I C 0.939 176.840 176.117 -0.360 0.000 1.115 110 I CA 0.946 62.128 61.300 -0.197 0.000 1.451 110 I CB 0.284 38.017 38.000 -0.445 0.000 1.251 110 I HN 0.324 nan 8.210 nan 0.000 0.456 111 T N 0.389 114.608 114.554 -0.559 0.000 2.932 111 T HA 0.553 4.902 4.350 -0.001 0.000 0.318 111 T C -1.796 172.602 174.700 -0.505 0.000 1.265 111 T CA -0.456 61.159 62.100 -0.808 0.000 1.036 111 T CB 1.930 69.853 68.868 -1.574 0.000 1.209 111 T HN -0.095 nan 8.240 nan 0.000 0.484 112 V N 5.903 125.573 119.914 -0.407 0.000 2.733 112 V HA 0.795 4.914 4.120 -0.001 0.000 0.306 112 V C -1.684 174.304 176.094 -0.175 0.000 1.084 112 V CA -0.737 61.418 62.300 -0.242 0.000 0.905 112 V CB 1.896 33.604 31.823 -0.193 0.000 1.010 112 V HN 1.007 nan 8.190 nan 0.000 0.424 113 M N 5.515 125.061 119.600 -0.090 0.000 2.263 113 M HA 0.619 5.099 4.480 -0.001 0.000 0.295 113 M C -0.852 175.405 176.300 -0.071 0.000 1.028 113 M CA -0.382 54.848 55.300 -0.116 0.000 0.921 113 M CB 2.370 34.955 32.600 -0.025 0.000 1.601 113 M HN 0.633 nan 8.290 nan 0.000 0.440 114 E N 1.716 121.773 120.200 -0.240 0.000 2.221 114 E HA 0.676 5.026 4.350 -0.001 0.000 0.268 114 E C -1.793 174.605 176.600 -0.336 0.000 0.933 114 E CA -0.718 55.618 56.400 -0.107 0.000 0.809 114 E CB 2.255 31.901 29.700 -0.090 0.000 1.190 114 E HN 0.429 nan 8.360 nan 0.000 0.406 115 Y N -0.392 119.863 120.300 -0.075 0.000 2.534 115 Y HA 0.498 5.047 4.550 -0.001 0.000 0.345 115 Y C 0.016 175.836 175.900 -0.134 0.000 1.031 115 Y CA -0.794 57.241 58.100 -0.109 0.000 1.022 115 Y CB 2.446 40.852 38.460 -0.090 0.000 1.292 115 Y HN 0.436 nan 8.280 nan 0.000 0.459 116 T N 0.667 115.208 114.554 -0.022 0.000 2.841 116 T HA 0.478 4.828 4.350 -0.001 0.000 0.296 116 T C -0.934 173.720 174.700 -0.078 0.000 1.166 116 T CA -0.491 61.573 62.100 -0.059 0.000 1.007 116 T CB 0.980 69.802 68.868 -0.078 0.000 1.253 116 T HN 0.646 nan 8.240 nan 0.000 0.511 117 E N -0.013 120.152 120.200 -0.058 0.000 2.476 117 E HA -0.157 4.193 4.350 -0.001 0.000 0.251 117 E C -0.318 176.188 176.600 -0.156 0.000 1.130 117 E CA 0.409 56.778 56.400 -0.052 0.000 0.736 117 E CB -2.553 27.151 29.700 0.006 0.000 1.298 117 E HN 0.645 nan 8.360 nan 0.000 0.400 118 c N 0.812 119.185 118.600 -0.378 0.000 2.536 118 c HA 0.440 5.010 4.570 -0.001 0.000 0.396 118 c C 1.422 175.230 174.090 -0.470 0.000 1.279 118 c CA -0.284 55.658 56.329 -0.645 0.000 2.148 118 c CB 1.034 42.612 42.510 -1.552 0.000 2.584 118 c HN 0.490 nan 8.230 nan 0.000 0.579 119 S N 1.179 116.754 115.700 -0.208 0.000 2.554 119 S HA 0.334 4.804 4.470 -0.001 0.000 0.278 119 S C 0.175 174.885 174.600 0.183 0.000 1.242 119 S CA -0.363 57.864 58.200 0.045 0.000 1.051 119 S CB 0.332 63.563 63.200 0.051 0.000 0.986 119 S HN 0.656 nan 8.310 nan 0.000 0.502 120 Y N 2.679 123.100 120.300 0.202 0.000 2.561 120 Y HA 0.127 4.677 4.550 -0.000 0.000 0.291 120 Y C 1.646 177.596 175.900 0.084 0.000 1.141 120 Y CA 0.423 58.628 58.100 0.176 0.000 1.303 120 Y CB 0.033 38.550 38.460 0.095 0.000 1.015 120 Y HN 0.764 nan 8.280 nan 0.000 0.547 121 N N 0.117 118.935 118.700 0.197 0.000 2.635 121 N HA 0.167 4.907 4.740 -0.001 0.000 0.307 121 N C -0.841 174.714 175.510 0.075 0.000 1.433 121 N CA -0.054 53.064 53.050 0.112 0.000 0.973 121 N CB 0.205 38.745 38.487 0.088 0.000 1.304 121 N HN 0.159 nan 8.380 nan 0.000 0.507 122 K N -0.427 120.017 120.400 0.073 0.000 2.568 122 K HA 0.293 4.613 4.320 -0.001 0.000 0.273 122 K C -0.699 175.923 176.600 0.037 0.000 0.951 122 K CA -0.682 55.632 56.287 0.044 0.000 0.854 122 K CB 2.046 34.566 32.500 0.033 0.000 1.424 122 K HN -0.023 nan 8.250 nan 0.000 0.427 123 S N 1.136 116.847 115.700 0.019 0.000 2.559 123 S HA -0.026 4.444 4.470 -0.001 0.000 0.282 123 S C -0.016 174.586 174.600 0.002 0.000 1.336 123 S CA -0.422 57.781 58.200 0.006 0.000 1.037 123 S CB 0.152 63.354 63.200 0.003 0.000 0.853 123 S HN 0.430 nan 8.310 nan 0.000 0.523 124 L N 2.785 123.996 121.223 -0.019 0.000 2.559 124 L HA 0.391 4.731 4.340 -0.001 0.000 0.274 124 L C 1.173 177.973 176.870 -0.116 0.000 1.205 124 L CA 1.482 56.298 54.840 -0.039 0.000 0.907 124 L CB -0.753 41.264 42.059 -0.069 0.000 1.153 124 L HN 0.929 nan 8.230 nan 0.000 0.490 125 G N 3.572 112.238 108.800 -0.223 0.000 2.198 125 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.257 125 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.257 125 G C 0.315 175.163 174.900 -0.086 0.000 1.042 125 G CA 0.183 45.006 45.100 -0.462 0.000 0.791 125 G HN 1.449 nan 8.290 nan 0.000 0.502 126 A N -0.511 122.288 122.820 -0.036 0.000 3.219 126 A HA 0.640 4.960 4.320 -0.001 0.000 0.314 126 A C 0.839 178.428 177.584 0.010 0.000 1.081 126 A CA 0.345 52.394 52.037 0.021 0.000 0.995 126 A CB -0.165 18.841 19.000 0.011 0.000 1.067 126 A HN 0.892 nan 8.150 nan 0.000 0.533 127 c N -0.307 118.318 118.600 0.041 0.000 2.335 127 c HA 0.475 5.044 4.570 -0.001 0.000 0.363 127 c C -0.960 173.141 174.090 0.017 0.000 1.198 127 c CA -0.961 55.368 56.329 0.000 0.000 2.279 127 c CB 1.072 43.572 42.510 -0.016 0.000 2.334 127 c HN 0.533 nan 8.230 nan 0.000 0.559 128 P HA 0.032 nan 4.420 nan 0.000 0.216 128 P C -0.008 177.283 177.300 -0.014 0.000 1.153 128 P CA 1.214 64.312 63.100 -0.003 0.000 0.844 128 P CB 0.101 31.802 31.700 0.002 0.000 0.787 129 I N 0.538 121.090 120.570 -0.030 0.000 2.355 129 I HA 0.308 4.478 4.170 -0.001 0.000 0.288 129 I C 0.266 176.299 176.117 -0.139 0.000 0.999 129 I CA -0.623 60.629 61.300 -0.079 0.000 1.163 129 I CB 1.188 39.133 38.000 -0.092 0.000 1.316 129 I HN -0.085 nan 8.210 nan 0.000 0.454 130 R N 3.002 123.392 120.500 -0.184 0.000 2.744 130 R HA 0.585 4.925 4.340 -0.001 0.000 0.279 130 R C -0.128 175.986 176.300 -0.310 0.000 0.977 130 R CA -0.805 55.108 56.100 -0.311 0.000 0.906 130 R CB 2.372 32.484 30.300 -0.313 0.000 1.197 130 R HN 0.664 nan 8.270 nan 0.000 0.463 131 T N -0.524 113.811 114.554 -0.365 0.000 2.868 131 T HA 0.127 4.476 4.350 -0.001 0.000 0.292 131 T C 0.289 174.841 174.700 -0.248 0.000 1.028 131 T CA -0.889 61.042 62.100 -0.283 0.000 1.059 131 T CB 1.002 69.718 68.868 -0.254 0.000 0.991 131 T HN 0.225 nan 8.240 nan 0.000 0.531 132 Q N 2.077 121.755 119.800 -0.205 0.000 2.296 132 Q HA 0.209 4.549 4.340 -0.001 0.000 0.263 132 Q C -2.322 173.624 176.000 -0.091 0.000 1.026 132 Q CA -1.920 53.798 55.803 -0.140 0.000 0.912 132 Q CB 0.662 29.312 28.738 -0.146 0.000 1.198 132 Q HN 0.479 nan 8.270 nan 0.000 0.407 133 P HA -0.125 nan 4.420 nan 0.000 0.255 133 P C -0.487 176.852 177.300 0.065 0.000 1.151 133 P CA 0.689 63.800 63.100 0.019 0.000 0.767 133 P CB 0.372 32.185 31.700 0.188 0.000 0.736 134 R N 3.329 123.781 120.500 -0.081 0.000 2.297 134 R HA 0.395 4.735 4.340 -0.001 0.000 0.308 134 R C -0.457 175.739 176.300 -0.173 0.000 1.029 134 R CA -0.101 55.959 56.100 -0.067 0.000 0.929 134 R CB 0.537 30.769 30.300 -0.113 0.000 1.046 134 R HN 0.536 nan 8.270 nan 0.000 0.461 135 W N 0.764 122.004 121.300 -0.101 0.000 2.975 135 W HA 0.398 5.058 4.660 -0.000 0.000 0.342 135 W C -0.001 176.435 176.519 -0.139 0.000 1.168 135 W CA -0.427 56.863 57.345 -0.093 0.000 1.141 135 W CB 1.561 30.962 29.460 -0.099 0.000 1.445 135 W HN 0.327 nan 8.180 nan 0.000 0.560 136 N N 0.217 119.010 118.700 0.155 0.000 2.431 136 N HA 0.176 4.916 4.740 -0.001 0.000 0.275 136 N C -0.272 175.239 175.510 0.001 0.000 1.091 136 N CA -0.755 52.172 53.050 -0.205 0.000 0.922 136 N CB 1.017 39.279 38.487 -0.376 0.000 1.666 136 N HN 0.656 nan 8.380 nan 0.000 0.484 137 Y N -0.116 120.341 120.300 0.262 0.000 3.062 137 Y HA -0.458 4.092 4.550 -0.001 0.000 0.481 137 Y C 0.688 176.735 175.900 0.246 0.000 1.129 137 Y CA 1.853 60.110 58.100 0.261 0.000 2.748 137 Y CB -1.263 37.382 38.460 0.308 0.000 0.834 137 Y HN 0.586 nan 8.280 nan 0.000 0.534 138 Y N 0.957 121.417 120.300 0.267 0.000 2.497 138 Y HA 0.011 4.561 4.550 -0.000 0.000 0.265 138 Y C 2.124 177.734 175.900 -0.483 0.000 1.111 138 Y CA 0.379 58.442 58.100 -0.062 0.000 1.288 138 Y CB -0.241 38.391 38.460 0.286 0.000 1.082 138 Y HN 0.466 nan 8.280 nan 0.000 0.536 139 D N -1.156 119.152 120.400 -0.154 0.000 2.265 139 D HA -0.165 4.475 4.640 -0.001 0.000 0.208 139 D C 1.561 177.531 176.300 -0.551 0.000 0.977 139 D CA 1.267 54.816 54.000 -0.751 0.000 0.871 139 D CB -0.184 40.169 40.800 -0.745 0.000 0.925 139 D HN 0.200 nan 8.370 nan 0.000 0.485 140 S N -0.346 115.171 115.700 -0.305 0.000 2.423 140 S HA -0.040 4.430 4.470 -0.001 0.000 0.231 140 S C 1.110 175.694 174.600 -0.028 0.000 1.014 140 S CA 0.923 59.068 58.200 -0.091 0.000 0.965 140 S CB -0.250 63.009 63.200 0.098 0.000 0.785 140 S HN 0.617 nan 8.310 nan 0.000 0.495 141 F N -0.873 119.024 119.950 -0.089 0.000 2.899 141 F HA 0.598 5.125 4.527 -0.001 0.000 0.337 141 F C 0.046 175.793 175.800 -0.088 0.000 1.129 141 F CA -0.835 57.118 58.000 -0.077 0.000 1.128 141 F CB 0.004 38.963 39.000 -0.068 0.000 1.154 141 F HN -0.175 nan 8.300 nan 0.000 0.531 142 S N 0.768 116.113 115.700 -0.592 0.000 2.715 142 S HA 0.985 5.454 4.470 -0.001 0.000 0.307 142 S C -0.460 173.807 174.600 -0.554 0.000 1.119 142 S CA -0.274 57.590 58.200 -0.562 0.000 0.937 142 S CB 1.766 64.626 63.200 -0.568 0.000 1.150 142 S HN 0.625 nan 8.310 nan 0.000 0.521 143 A N 0.183 122.706 122.820 -0.495 0.000 2.540 143 A HA 0.702 5.021 4.320 -0.001 0.000 0.291 143 A C -1.607 175.846 177.584 -0.218 0.000 1.083 143 A CA -0.539 51.365 52.037 -0.221 0.000 0.650 143 A CB 0.320 19.242 19.000 -0.129 0.000 1.292 143 A HN 0.567 nan 8.150 nan 0.000 0.435 144 V N 1.243 121.158 119.914 0.001 0.000 2.834 144 V HA 0.635 4.755 4.120 -0.001 0.000 0.313 144 V C 0.923 177.007 176.094 -0.017 0.000 1.060 144 V CA 0.223 62.512 62.300 -0.018 0.000 0.989 144 V CB 1.927 33.828 31.823 0.130 0.000 1.041 144 V HN 1.315 nan 8.190 nan 0.000 0.459 145 S N 1.598 117.292 115.700 -0.009 0.000 2.617 145 S HA 0.275 4.745 4.470 -0.001 0.000 0.269 145 S C 0.784 175.409 174.600 0.041 0.000 1.292 145 S CA -0.462 57.740 58.200 0.004 0.000 1.010 145 S CB 0.941 64.140 63.200 -0.001 0.000 0.944 145 S HN 0.710 nan 8.310 nan 0.000 0.536 146 E N 0.544 120.764 120.200 0.033 0.000 2.130 146 E HA -0.223 4.127 4.350 -0.001 0.000 0.196 146 E C 1.320 177.948 176.600 0.046 0.000 0.998 146 E CA 1.310 57.734 56.400 0.039 0.000 0.806 146 E CB -0.153 29.563 29.700 0.027 0.000 0.738 146 E HN 0.752 nan 8.360 nan 0.000 0.459 147 D N 0.292 120.718 120.400 0.044 0.000 2.133 147 D HA -0.240 4.400 4.640 -0.001 0.000 0.192 147 D C 0.676 177.014 176.300 0.064 0.000 1.001 147 D CA 1.658 55.688 54.000 0.049 0.000 0.844 147 D CB -0.056 40.777 40.800 0.054 0.000 0.944 147 D HN 0.243 nan 8.370 nan 0.000 0.447 148 N N -3.087 115.667 118.700 0.090 0.000 2.976 148 N HA -0.165 4.575 4.740 -0.001 0.000 0.206 148 N C 0.314 175.926 175.510 0.170 0.000 0.910 148 N CA 0.584 53.708 53.050 0.123 0.000 1.030 148 N CB -0.741 37.796 38.487 0.083 0.000 1.019 148 N HN 0.102 nan 8.380 nan 0.000 0.577 149 L N 0.284 121.607 121.223 0.166 0.000 2.693 149 L HA 0.421 4.760 4.340 -0.001 0.000 0.235 149 L C 1.379 178.469 176.870 0.366 0.000 1.127 149 L CA 0.901 55.874 54.840 0.222 0.000 0.914 149 L CB -0.145 42.002 42.059 0.146 0.000 1.193 149 L HN 0.218 nan 8.230 nan 0.000 0.502 150 G N -1.450 107.510 108.800 0.267 0.000 2.454 150 G HA2 0.448 4.408 3.960 -0.001 0.000 0.329 150 G HA3 0.448 4.408 3.960 -0.001 0.000 0.329 150 G C -1.702 173.154 174.900 -0.073 0.000 1.177 150 G CA -0.273 44.921 45.100 0.157 0.000 0.951 150 G HN -0.113 nan 8.290 nan 0.000 0.485 151 F N 1.050 120.572 119.950 -0.713 0.000 2.467 151 F HA 0.669 5.196 4.527 -0.000 0.000 0.336 151 F C -0.880 174.560 175.800 -0.599 0.000 1.123 151 F CA -1.165 56.232 58.000 -1.005 0.000 0.964 151 F CB 1.996 39.788 39.000 -2.012 0.000 1.136 151 F HN 0.324 nan 8.300 nan 0.000 0.447 152 L N 7.008 127.747 121.223 -0.807 0.000 2.333 152 L HA 0.617 4.956 4.340 -0.001 0.000 0.280 152 L C -1.305 175.170 176.870 -0.658 0.000 1.004 152 L CA -0.383 54.111 54.840 -0.578 0.000 0.820 152 L CB 1.409 43.216 42.059 -0.421 0.000 1.247 152 L HN 0.635 nan 8.230 nan 0.000 0.416 153 M N 4.594 123.931 119.600 -0.438 0.000 2.321 153 M HA 0.441 4.921 4.480 -0.001 0.000 0.315 153 M C -1.236 174.908 176.300 -0.260 0.000 1.052 153 M CA -0.625 54.556 55.300 -0.198 0.000 0.936 153 M CB 1.768 34.460 32.600 0.153 0.000 1.639 153 M HN 0.452 nan 8.290 nan 0.000 0.433 154 H N 1.806 120.930 119.070 0.090 0.000 2.476 154 H HA 0.397 4.953 4.556 -0.000 0.000 0.328 154 H C 0.390 175.648 175.328 -0.118 0.000 1.073 154 H CA -0.178 55.842 56.048 -0.047 0.000 1.229 154 H CB 1.573 31.156 29.762 -0.299 0.000 1.432 154 H HN 1.005 nan 8.280 nan 0.000 0.477 155 A N 3.756 126.618 122.820 0.069 0.000 2.462 155 A HA -0.163 4.157 4.320 -0.001 0.000 0.294 155 A C -2.244 175.293 177.584 -0.078 0.000 1.461 155 A CA -0.351 51.702 52.037 0.026 0.000 0.765 155 A CB -2.038 16.908 19.000 -0.090 0.000 1.071 155 A HN 0.412 nan 8.150 nan 0.000 0.401 156 P HA 0.353 nan 4.420 nan 0.000 0.266 156 P C 0.576 177.857 177.300 -0.032 0.000 1.195 156 P CA 0.733 63.735 63.100 -0.163 0.000 0.768 156 P CB 0.626 32.376 31.700 0.083 0.000 0.838 157 A N 2.953 125.639 122.820 -0.224 0.000 2.466 157 A HA 0.039 4.358 4.320 -0.001 0.000 0.238 157 A C 1.003 178.638 177.584 0.086 0.000 1.074 157 A CA -0.146 51.856 52.037 -0.059 0.000 0.774 157 A CB -0.641 18.263 19.000 -0.160 0.000 1.015 157 A HN 0.611 nan 8.150 nan 0.000 0.498 158 F N 0.661 120.565 119.950 -0.077 0.000 2.192 158 F HA -0.169 4.358 4.527 -0.000 0.000 0.301 158 F C 1.758 177.364 175.800 -0.323 0.000 1.079 158 F CA 2.438 60.268 58.000 -0.283 0.000 1.303 158 F CB -0.146 38.767 39.000 -0.145 0.000 1.024 158 F HN 0.737 nan 8.300 nan 0.000 0.494 159 E N -0.856 119.263 120.200 -0.134 0.000 2.472 159 E HA -0.119 4.231 4.350 -0.001 0.000 0.200 159 E C 2.078 178.611 176.600 -0.111 0.000 1.046 159 E CA 1.222 57.536 56.400 -0.143 0.000 0.871 159 E CB -0.828 28.846 29.700 -0.044 0.000 0.806 159 E HN 0.523 nan 8.360 nan 0.000 0.533 160 T N -2.143 112.372 114.554 -0.065 0.000 3.088 160 T HA 0.232 4.582 4.350 -0.001 0.000 0.259 160 T C 1.079 175.917 174.700 0.230 0.000 1.122 160 T CA 0.175 62.408 62.100 0.221 0.000 1.095 160 T CB -0.066 69.032 68.868 0.384 0.000 0.930 160 T HN 0.134 nan 8.240 nan 0.000 0.508 161 A N 0.773 123.501 122.820 -0.153 0.000 2.511 161 A HA 0.620 4.940 4.320 -0.001 0.000 0.242 161 A C 1.006 178.560 177.584 -0.049 0.000 1.069 161 A CA 0.325 52.279 52.037 -0.139 0.000 0.763 161 A CB -0.665 18.012 19.000 -0.539 0.000 1.001 161 A HN 1.222 nan 8.150 nan 0.000 0.498 162 G N 0.408 109.232 108.800 0.041 0.000 2.339 162 G HA2 0.404 4.364 3.960 -0.001 0.000 0.275 162 G HA3 0.404 4.364 3.960 -0.001 0.000 0.275 162 G C -0.639 174.264 174.900 0.005 0.000 1.323 162 G CA -0.137 44.947 45.100 -0.027 0.000 0.927 162 G HN 0.998 nan 8.290 nan 0.000 0.486 163 T N 0.945 115.436 114.554 -0.105 0.000 2.767 163 T HA 0.669 5.018 4.350 -0.001 0.000 0.284 163 T C -1.113 173.474 174.700 -0.189 0.000 0.973 163 T CA 0.150 62.225 62.100 -0.041 0.000 0.996 163 T CB 0.891 69.744 68.868 -0.025 0.000 0.927 163 T HN 0.393 nan 8.240 nan 0.000 0.456 164 Y N 1.575 121.962 120.300 0.144 0.000 2.549 164 Y HA 0.728 5.278 4.550 -0.000 0.000 0.339 164 Y C -0.136 175.908 175.900 0.240 0.000 1.053 164 Y CA -1.417 56.796 58.100 0.188 0.000 1.105 164 Y CB 1.577 40.167 38.460 0.217 0.000 1.258 164 Y HN 0.445 nan 8.280 nan 0.000 0.478 165 L N 2.699 124.130 121.223 0.347 0.000 2.439 165 L HA 0.562 4.901 4.340 -0.001 0.000 0.270 165 L C -1.024 175.808 176.870 -0.065 0.000 0.972 165 L CA -0.718 54.201 54.840 0.131 0.000 0.836 165 L CB 1.415 43.439 42.059 -0.059 0.000 1.255 165 L HN 0.683 nan 8.230 nan 0.000 0.404 166 R N 5.363 125.638 120.500 -0.375 0.000 2.294 166 R HA 0.593 4.933 4.340 -0.001 0.000 0.319 166 R C -1.787 174.237 176.300 -0.460 0.000 0.984 166 R CA -0.544 54.968 56.100 -0.980 0.000 0.861 166 R CB 1.447 30.974 30.300 -1.289 0.000 1.104 166 R HN 0.722 nan 8.270 nan 0.000 0.451 167 L N 5.380 126.375 121.223 -0.380 0.000 2.349 167 L HA 0.503 4.843 4.340 -0.001 0.000 0.278 167 L C -1.573 175.191 176.870 -0.176 0.000 0.996 167 L CA -0.849 53.867 54.840 -0.208 0.000 0.825 167 L CB 1.910 43.940 42.059 -0.049 0.000 1.243 167 L HN 0.421 nan 8.230 nan 0.000 0.412 168 V N 5.064 124.884 119.914 -0.156 0.000 2.409 168 V HA 0.441 4.560 4.120 -0.001 0.000 0.291 168 V C -0.414 175.650 176.094 -0.050 0.000 1.020 168 V CA -0.638 61.628 62.300 -0.058 0.000 0.848 168 V CB 1.736 33.570 31.823 0.018 0.000 0.990 168 V HN 0.668 nan 8.190 nan 0.000 0.430 169 K N 5.360 125.786 120.400 0.042 0.000 2.535 169 K HA 0.555 4.874 4.320 -0.001 0.000 0.253 169 K C -1.311 175.403 176.600 0.189 0.000 0.953 169 K CA -0.633 55.702 56.287 0.080 0.000 0.863 169 K CB 1.128 33.654 32.500 0.044 0.000 1.111 169 K HN 0.486 nan 8.250 nan 0.000 0.431 170 I N 5.453 126.209 120.570 0.311 0.000 2.337 170 I HA 0.123 4.293 4.170 -0.001 0.000 0.285 170 I C 0.581 176.843 176.117 0.243 0.000 1.041 170 I CA -0.107 61.343 61.300 0.250 0.000 1.199 170 I CB 0.102 38.188 38.000 0.144 0.000 1.370 170 I HN 0.872 nan 8.210 nan 0.000 0.470 171 N N 4.900 123.729 118.700 0.215 0.000 2.394 171 N HA -0.286 4.453 4.740 -0.001 0.000 0.164 171 N C 0.568 176.173 175.510 0.159 0.000 0.420 171 N CA 2.274 55.436 53.050 0.186 0.000 1.547 171 N CB -0.439 38.165 38.487 0.194 0.000 1.343 171 N HN 0.586 nan 8.380 nan 0.000 0.403 172 D N -0.905 119.596 120.400 0.169 0.000 2.433 172 D HA 0.111 4.751 4.640 -0.001 0.000 0.211 172 D C 0.079 176.471 176.300 0.154 0.000 1.114 172 D CA -0.217 53.862 54.000 0.132 0.000 0.837 172 D CB 0.095 40.961 40.800 0.108 0.000 0.984 172 D HN 0.334 nan 8.370 nan 0.000 0.505 173 W N 2.178 123.485 121.300 0.012 0.000 2.315 173 W HA 0.320 4.980 4.660 -0.001 0.000 0.316 173 W C -0.475 176.036 176.519 -0.014 0.000 1.211 173 W CA 0.251 57.592 57.345 -0.006 0.000 1.201 173 W CB 0.989 30.439 29.460 -0.016 0.000 1.184 173 W HN -0.390 nan 8.180 nan 0.000 0.544 174 T N 5.837 119.889 114.554 -0.836 0.000 2.928 174 T HA 0.183 4.533 4.350 -0.001 0.000 0.296 174 T C -1.437 172.614 174.700 -1.082 0.000 1.000 174 T CA -0.700 60.951 62.100 -0.749 0.000 0.989 174 T CB 1.498 70.138 68.868 -0.380 0.000 1.005 174 T HN 0.442 nan 8.240 nan 0.000 0.442 175 E N 3.641 123.296 120.200 -0.909 0.000 2.165 175 E HA 0.477 4.826 4.350 -0.001 0.000 0.266 175 E C -0.977 175.414 176.600 -0.349 0.000 0.889 175 E CA -0.730 55.279 56.400 -0.651 0.000 0.756 175 E CB 0.751 30.145 29.700 -0.510 0.000 1.131 175 E HN 0.370 nan 8.360 nan 0.000 0.411 176 I N 3.636 124.037 120.570 -0.281 0.000 2.404 176 I HA 0.337 4.507 4.170 -0.001 0.000 0.293 176 I C -0.240 175.777 176.117 -0.167 0.000 0.992 176 I CA -0.484 60.677 61.300 -0.232 0.000 1.149 176 I CB 1.563 39.414 38.000 -0.248 0.000 1.315 176 I HN 0.505 nan 8.210 nan 0.000 0.446 177 T N 5.964 120.434 114.554 -0.140 0.000 2.893 177 T HA 0.488 4.838 4.350 -0.001 0.000 0.293 177 T C -0.388 174.239 174.700 -0.122 0.000 1.027 177 T CA -0.773 61.263 62.100 -0.108 0.000 0.988 177 T CB 2.457 71.315 68.868 -0.016 0.000 1.043 177 T HN 0.416 nan 8.240 nan 0.000 0.461 178 Q N 1.413 121.078 119.800 -0.226 0.000 2.345 178 Q HA 0.671 5.011 4.340 -0.001 0.000 0.268 178 Q C -1.482 174.344 176.000 -0.291 0.000 1.054 178 Q CA -0.791 54.947 55.803 -0.108 0.000 0.835 178 Q CB 2.312 31.008 28.738 -0.069 0.000 1.339 178 Q HN 0.548 nan 8.270 nan 0.000 0.447 179 F N 1.048 121.139 119.950 0.234 0.000 2.561 179 F HA 0.509 5.036 4.527 -0.000 0.000 0.313 179 F C -0.306 175.605 175.800 0.184 0.000 1.126 179 F CA -0.673 57.477 58.000 0.249 0.000 0.918 179 F CB 1.384 40.558 39.000 0.291 0.000 1.199 179 F HN 0.292 nan 8.300 nan 0.000 0.444 180 I N 4.489 125.169 120.570 0.184 0.000 2.355 180 I HA 0.329 4.499 4.170 -0.001 0.000 0.288 180 I C -1.109 174.845 176.117 -0.273 0.000 0.999 180 I CA -0.861 60.417 61.300 -0.037 0.000 1.163 180 I CB 1.632 39.550 38.000 -0.137 0.000 1.316 180 I HN 0.354 nan 8.210 nan 0.000 0.454 181 L N 7.576 128.793 121.223 -0.011 0.000 2.295 181 L HA 0.503 4.843 4.340 -0.001 0.000 0.285 181 L C -0.398 176.471 176.870 -0.002 0.000 1.035 181 L CA 0.235 55.072 54.840 -0.004 0.000 0.806 181 L CB 1.254 43.425 42.059 0.187 0.000 1.214 181 L HN 0.604 nan 8.230 nan 0.000 0.426 182 E N 3.194 123.395 120.200 0.001 0.000 2.288 182 E HA 0.361 4.710 4.350 -0.001 0.000 0.268 182 E C -1.384 175.358 176.600 0.236 0.000 0.885 182 E CA -0.711 55.764 56.400 0.125 0.000 0.767 182 E CB 1.110 30.909 29.700 0.164 0.000 1.220 182 E HN 0.726 nan 8.360 nan 0.000 0.427 183 H N 2.841 121.935 119.070 0.040 0.000 2.476 183 H HA 0.147 4.703 4.556 -0.001 0.000 0.328 183 H C 0.600 176.024 175.328 0.161 0.000 1.073 183 H CA -0.665 55.453 56.048 0.116 0.000 1.229 183 H CB 1.977 31.866 29.762 0.213 0.000 1.432 183 H HN 0.419 nan 8.280 nan 0.000 0.477 184 R N 3.120 123.725 120.500 0.175 0.000 2.062 184 R HA -0.004 4.336 4.340 -0.001 0.000 0.231 184 R C 0.701 177.095 176.300 0.157 0.000 1.136 184 R CA 1.196 57.374 56.100 0.129 0.000 0.948 184 R CB -0.343 29.982 30.300 0.042 0.000 0.845 184 R HN 0.693 nan 8.270 nan 0.000 0.430 185 A N 0.912 123.829 122.820 0.161 0.000 2.364 185 A HA 0.108 4.428 4.320 -0.001 0.000 0.258 185 A C 0.788 178.452 177.584 0.133 0.000 1.131 185 A CA 0.307 52.421 52.037 0.129 0.000 0.800 185 A CB 0.116 19.188 19.000 0.120 0.000 1.086 185 A HN 0.417 nan 8.150 nan 0.000 0.508 186 K N -0.048 120.347 120.400 -0.008 0.000 2.078 186 K HA 0.156 4.475 4.320 -0.001 0.000 0.203 186 K C 1.032 177.291 176.600 -0.568 0.000 1.043 186 K CA 1.334 57.503 56.287 -0.196 0.000 0.960 186 K CB -1.281 31.127 32.500 -0.152 0.000 0.761 186 K HN 0.708 nan 8.250 nan 0.000 0.448 187 G N 0.576 109.178 108.800 -0.330 0.000 2.938 187 G HA2 0.459 4.419 3.960 -0.001 0.000 0.258 187 G HA3 0.459 4.419 3.960 -0.001 0.000 0.258 187 G C -0.867 174.012 174.900 -0.035 0.000 1.356 187 G CA -0.606 44.284 45.100 -0.350 0.000 1.052 187 G HN 0.203 nan 8.290 nan 0.000 0.550 188 S N -1.887 113.825 115.700 0.020 0.000 2.681 188 S HA 0.386 4.856 4.470 -0.001 0.000 0.270 188 S C 0.155 174.796 174.600 0.068 0.000 1.209 188 S CA -0.444 57.819 58.200 0.105 0.000 0.988 188 S CB 1.324 64.570 63.200 0.077 0.000 1.006 188 S HN 0.817 nan 8.310 nan 0.000 0.558 189 c N 1.018 119.670 118.600 0.087 0.000 2.534 189 c HA 0.353 4.923 4.570 -0.001 0.000 0.385 189 c C 1.878 175.987 174.090 0.031 0.000 1.264 189 c CA -0.407 55.981 56.329 0.098 0.000 2.342 189 c CB -0.374 42.240 42.510 0.172 0.000 2.564 189 c HN 0.993 nan 8.230 nan 0.000 0.603 190 K N 1.699 122.086 120.400 -0.021 0.000 2.059 190 K HA -0.188 4.132 4.320 -0.001 0.000 0.212 190 K C 1.067 177.492 176.600 -0.292 0.000 1.050 190 K CA 2.360 58.513 56.287 -0.225 0.000 0.927 190 K CB -0.277 31.948 32.500 -0.458 0.000 0.714 190 K HN 0.857 nan 8.250 nan 0.000 0.447 191 Y N 0.337 120.621 120.300 -0.026 0.000 2.529 191 Y HA 0.192 4.741 4.550 -0.001 0.000 0.290 191 Y C 0.753 176.578 175.900 -0.126 0.000 1.177 191 Y CA -0.379 57.675 58.100 -0.076 0.000 1.305 191 Y CB -0.252 38.143 38.460 -0.107 0.000 1.047 191 Y HN -0.030 nan 8.280 nan 0.000 0.522 192 A N 1.492 124.310 122.820 -0.002 0.000 2.567 192 A HA 0.133 4.453 4.320 -0.001 0.000 0.240 192 A C 0.181 177.696 177.584 -0.116 0.000 1.053 192 A CA -0.077 51.901 52.037 -0.097 0.000 0.755 192 A CB -0.109 18.845 19.000 -0.077 0.000 0.978 192 A HN 0.200 nan 8.150 nan 0.000 0.507 193 L N 2.929 124.035 121.223 -0.195 0.000 2.456 193 L HA 0.391 4.731 4.340 -0.001 0.000 0.257 193 L C -1.851 174.954 176.870 -0.108 0.000 1.162 193 L CA -1.449 53.337 54.840 -0.091 0.000 0.808 193 L CB 0.046 42.141 42.059 0.061 0.000 1.136 193 L HN 0.471 nan 8.230 nan 0.000 0.466 194 P HA 0.259 nan 4.420 nan 0.000 0.275 194 P C -0.760 176.569 177.300 0.048 0.000 1.228 194 P CA -0.301 62.804 63.100 0.008 0.000 0.786 194 P CB 0.752 32.474 31.700 0.036 0.000 0.927 195 L N 4.099 125.331 121.223 0.016 0.000 2.401 195 L HA 0.398 4.738 4.340 -0.001 0.000 0.263 195 L C -0.575 176.308 176.870 0.023 0.000 1.004 195 L CA -0.425 54.433 54.840 0.029 0.000 0.881 195 L CB 0.596 42.624 42.059 -0.051 0.000 1.219 195 L HN 0.408 nan 8.230 nan 0.000 0.441 196 R N 5.271 125.809 120.500 0.063 0.000 2.371 196 R HA 0.623 4.963 4.340 -0.001 0.000 0.312 196 R C -0.995 175.290 176.300 -0.025 0.000 0.980 196 R CA -0.293 55.825 56.100 0.030 0.000 0.867 196 R CB 1.980 32.316 30.300 0.059 0.000 1.163 196 R HN 0.458 nan 8.270 nan 0.000 0.492 197 I N 4.357 124.829 120.570 -0.163 0.000 2.436 197 I HA 0.411 4.580 4.170 -0.001 0.000 0.289 197 I C -1.810 174.179 176.117 -0.214 0.000 1.010 197 I CA -2.213 58.833 61.300 -0.423 0.000 1.098 197 I CB 2.047 39.712 38.000 -0.559 0.000 1.266 197 I HN 0.377 nan 8.210 nan 0.000 0.434 198 P HA 0.342 nan 4.420 nan 0.000 0.276 198 P C -2.440 174.833 177.300 -0.045 0.000 1.244 198 P CA -1.524 61.548 63.100 -0.048 0.000 0.801 198 P CB 0.620 32.330 31.700 0.017 0.000 1.006 199 P HA -0.142 nan 4.420 nan 0.000 0.219 199 P C 1.548 178.853 177.300 0.009 0.000 1.146 199 P CA 1.374 64.470 63.100 -0.007 0.000 0.808 199 P CB -0.226 31.473 31.700 -0.001 0.000 0.779 200 S N -0.901 114.811 115.700 0.020 0.000 2.474 200 S HA -0.000 4.470 4.470 -0.001 0.000 0.235 200 S C 1.941 176.575 174.600 0.058 0.000 0.997 200 S CA 0.819 59.040 58.200 0.035 0.000 0.949 200 S CB -1.045 62.180 63.200 0.041 0.000 0.766 200 S HN 0.128 nan 8.310 nan 0.000 0.517 201 A N 0.814 123.672 122.820 0.063 0.000 2.067 201 A HA 0.136 4.456 4.320 -0.001 0.000 0.217 201 A C 1.497 179.153 177.584 0.121 0.000 1.156 201 A CA 0.690 52.799 52.037 0.120 0.000 0.683 201 A CB -1.040 18.004 19.000 0.073 0.000 0.808 201 A HN 0.920 nan 8.150 nan 0.000 0.455 202 c N 1.939 120.587 118.600 0.080 0.000 2.252 202 c HA 0.645 5.215 4.570 -0.001 0.000 0.342 202 c C 0.210 174.371 174.090 0.119 0.000 1.110 202 c CA -1.474 54.924 56.329 0.116 0.000 1.581 202 c CB -2.175 40.383 42.510 0.079 0.000 2.087 202 c HN 0.374 nan 8.230 nan 0.000 0.500 203 L N 5.839 127.159 121.223 0.162 0.000 2.416 203 L HA 0.316 4.655 4.340 -0.001 0.000 0.272 203 L C 1.215 178.196 176.870 0.185 0.000 1.161 203 L CA 0.148 55.045 54.840 0.095 0.000 0.845 203 L CB 0.601 42.600 42.059 -0.100 0.000 1.119 203 L HN 0.882 nan 8.230 nan 0.000 0.464 204 S N 2.119 117.848 115.700 0.048 0.000 2.614 204 S HA 0.271 4.741 4.470 -0.001 0.000 0.265 204 S C -1.895 172.703 174.600 -0.003 0.000 1.303 204 S CA -1.126 57.064 58.200 -0.015 0.000 1.000 204 S CB 1.228 64.390 63.200 -0.064 0.000 0.935 204 S HN 0.407 nan 8.310 nan 0.000 0.551 205 P HA -0.145 nan 4.420 nan 0.000 0.215 205 P C 1.558 178.841 177.300 -0.028 0.000 1.153 205 P CA 1.181 64.055 63.100 -0.378 0.000 0.853 205 P CB -0.045 31.184 31.700 -0.786 0.000 0.788 206 Q N -0.698 119.059 119.800 -0.071 0.000 2.297 206 Q HA -0.008 4.332 4.340 -0.001 0.000 0.204 206 Q C 1.987 177.984 176.000 -0.005 0.000 0.962 206 Q CA 1.569 57.356 55.803 -0.026 0.000 0.879 206 Q CB -1.303 27.408 28.738 -0.045 0.000 0.947 206 Q HN 0.172 nan 8.270 nan 0.000 0.462 207 A N 0.625 123.428 122.820 -0.028 0.000 1.898 207 A HA -0.139 4.181 4.320 -0.001 0.000 0.216 207 A C 1.763 179.287 177.584 -0.100 0.000 1.181 207 A CA 0.967 52.946 52.037 -0.097 0.000 0.620 207 A CB -0.734 18.154 19.000 -0.187 0.000 0.819 207 A HN 0.331 nan 8.150 nan 0.000 0.442 208 Y N 0.023 120.353 120.300 0.050 0.000 2.184 208 Y HA -0.201 4.349 4.550 -0.001 0.000 0.290 208 Y C 2.805 178.734 175.900 0.049 0.000 1.129 208 Y CA 1.759 59.904 58.100 0.075 0.000 1.144 208 Y CB -0.515 38.016 38.460 0.118 0.000 0.995 208 Y HN 0.369 nan 8.280 nan 0.000 0.513 209 Q N 0.207 120.119 119.800 0.186 0.000 2.045 209 Q HA -0.266 4.073 4.340 -0.001 0.000 0.206 209 Q C 1.401 177.440 176.000 0.066 0.000 0.991 209 Q CA 1.848 57.712 55.803 0.102 0.000 0.851 209 Q CB -0.338 28.434 28.738 0.057 0.000 0.911 209 Q HN 0.562 nan 8.270 nan 0.000 0.418 210 Q N 0.035 119.860 119.800 0.042 0.000 2.239 210 Q HA 0.202 4.541 4.340 -0.001 0.000 0.219 210 Q C -0.248 175.765 176.000 0.021 0.000 0.901 210 Q CA 0.056 55.873 55.803 0.023 0.000 0.949 210 Q CB 0.375 29.116 28.738 0.005 0.000 1.038 210 Q HN 0.382 nan 8.270 nan 0.000 0.458 211 G N 0.574 109.398 108.800 0.040 0.000 3.000 211 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.686 211 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.686 211 G C -0.946 173.957 174.900 0.004 0.000 1.114 211 G CA -0.293 44.829 45.100 0.037 0.000 0.902 211 G HN 0.275 nan 8.290 nan 0.000 0.564 212 V N 3.716 123.632 119.914 0.004 0.000 2.777 212 V HA 0.891 5.011 4.120 -0.001 0.000 0.306 212 V C 0.443 176.546 176.094 0.016 0.000 1.112 212 V CA 0.493 62.774 62.300 -0.030 0.000 0.917 212 V CB 2.378 34.117 31.823 -0.141 0.000 1.018 212 V HN 2.050 nan 8.190 nan 0.000 0.426 213 T N 2.836 117.405 114.554 0.024 0.000 2.925 213 T HA 0.467 4.817 4.350 -0.001 0.000 0.285 213 T C 1.055 175.793 174.700 0.063 0.000 1.021 213 T CA -0.032 62.105 62.100 0.061 0.000 1.042 213 T CB 1.666 70.571 68.868 0.063 0.000 1.037 213 T HN 0.513 nan 8.240 nan 0.000 0.481 214 V N 1.459 121.427 119.914 0.089 0.000 2.453 214 V HA -0.155 3.965 4.120 -0.001 0.000 0.252 214 V C 2.149 178.273 176.094 0.050 0.000 1.068 214 V CA 2.132 64.466 62.300 0.056 0.000 1.070 214 V CB -0.609 31.233 31.823 0.031 0.000 0.664 214 V HN 0.896 nan 8.190 nan 0.000 0.461 215 D N -0.808 119.641 120.400 0.082 0.000 2.289 215 D HA -0.032 4.608 4.640 -0.001 0.000 0.207 215 D C 2.323 178.640 176.300 0.028 0.000 0.966 215 D CA 1.013 55.045 54.000 0.054 0.000 0.868 215 D CB 0.197 41.042 40.800 0.075 0.000 0.943 215 D HN 0.420 nan 8.370 nan 0.000 0.514 216 S N 1.067 116.783 115.700 0.027 0.000 2.383 216 S HA -0.071 4.398 4.470 -0.001 0.000 0.227 216 S C 2.110 176.722 174.600 0.020 0.000 1.026 216 S CA 0.495 58.704 58.200 0.015 0.000 0.981 216 S CB -0.079 63.125 63.200 0.006 0.000 0.818 216 S HN 0.458 nan 8.310 nan 0.000 0.472 217 I N -1.542 119.043 120.570 0.025 0.000 3.793 217 I HA 0.452 4.622 4.170 -0.001 0.000 0.315 217 I C 1.230 177.369 176.117 0.037 0.000 1.275 217 I CA 0.345 61.672 61.300 0.044 0.000 1.214 217 I CB -0.532 37.501 38.000 0.056 0.000 1.018 217 I HN 0.308 nan 8.210 nan 0.000 0.439 218 G N 1.903 110.710 108.800 0.012 0.000 2.143 218 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.249 218 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.249 218 G C 0.147 175.014 174.900 -0.055 0.000 0.981 218 G CA 0.076 45.166 45.100 -0.016 0.000 0.665 218 G HN 0.437 nan 8.290 nan 0.000 0.528 219 M N 0.537 120.111 119.600 -0.043 0.000 2.238 219 M HA 0.418 4.898 4.480 -0.001 0.000 0.350 219 M C 0.754 177.033 176.300 -0.036 0.000 1.321 219 M CA 0.566 55.833 55.300 -0.055 0.000 1.097 219 M CB 0.513 33.086 32.600 -0.045 0.000 1.713 219 M HN 0.111 nan 8.290 nan 0.000 0.455 220 L N 4.734 125.941 121.223 -0.028 0.000 2.344 220 L HA 0.536 4.875 4.340 -0.001 0.000 0.272 220 L C -2.272 174.601 176.870 0.004 0.000 1.035 220 L CA -2.249 52.578 54.840 -0.021 0.000 0.807 220 L CB 1.339 43.370 42.059 -0.046 0.000 1.237 220 L HN 0.343 nan 8.230 nan 0.000 0.442 221 P HA 0.287 nan 4.420 nan 0.000 0.276 221 P C -0.854 176.415 177.300 -0.052 0.000 1.264 221 P CA -0.264 62.844 63.100 0.014 0.000 0.769 221 P CB 1.043 32.794 31.700 0.085 0.000 0.840 222 R N 2.733 123.203 120.500 -0.049 0.000 2.981 222 R HA 0.599 4.938 4.340 -0.001 0.000 0.228 222 R C 0.131 176.305 176.300 -0.210 0.000 1.421 222 R CA -1.161 54.765 56.100 -0.290 0.000 1.073 222 R CB -0.084 30.002 30.300 -0.357 0.000 1.568 222 R HN 0.254 nan 8.270 nan 0.000 0.514 223 F N 0.242 120.170 119.950 -0.035 0.000 2.646 223 F HA 0.065 4.592 4.527 -0.000 0.000 0.321 223 F C 1.365 177.167 175.800 0.005 0.000 1.241 223 F CA 0.036 58.018 58.000 -0.029 0.000 1.365 223 F CB 0.083 39.048 39.000 -0.058 0.000 1.143 223 F HN 0.172 nan 8.300 nan 0.000 0.601 224 I N 2.126 122.837 120.570 0.234 0.000 2.638 224 I HA 0.018 4.187 4.170 -0.001 0.000 0.286 224 I C -1.404 174.796 176.117 0.138 0.000 1.088 224 I CA -1.881 59.493 61.300 0.123 0.000 1.397 224 I CB 1.473 39.515 38.000 0.070 0.000 1.414 224 I HN 0.312 nan 8.210 nan 0.000 0.566 225 P HA -0.262 nan 4.420 nan 0.000 0.217 225 P C 1.147 178.497 177.300 0.084 0.000 1.158 225 P CA 1.319 64.497 63.100 0.129 0.000 0.887 225 P CB 0.205 31.982 31.700 0.127 0.000 0.792 226 E N -0.636 119.596 120.200 0.054 0.000 2.110 226 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 226 E C 1.644 178.237 176.600 -0.010 0.000 0.988 226 E CA 1.518 57.930 56.400 0.021 0.000 0.804 226 E CB -1.004 28.701 29.700 0.009 0.000 0.745 226 E HN 0.160 nan 8.360 nan 0.000 0.458 227 N N 0.014 118.702 118.700 -0.020 0.000 2.354 227 N HA -0.094 4.646 4.740 -0.001 0.000 0.179 227 N C 1.572 177.015 175.510 -0.110 0.000 1.021 227 N CA 0.564 53.544 53.050 -0.118 0.000 0.887 227 N CB -0.152 38.224 38.487 -0.187 0.000 0.974 227 N HN 0.196 nan 8.380 nan 0.000 0.437 228 Q N 1.497 121.329 119.800 0.053 0.000 2.050 228 Q HA -0.009 4.331 4.340 -0.001 0.000 0.202 228 Q C 1.957 177.960 176.000 0.005 0.000 0.980 228 Q CA 1.196 57.059 55.803 0.101 0.000 0.840 228 Q CB -0.093 28.698 28.738 0.088 0.000 0.898 228 Q HN 0.378 nan 8.270 nan 0.000 0.424 229 R N -0.776 119.730 120.500 0.009 0.000 2.083 229 R HA -0.109 4.230 4.340 -0.001 0.000 0.237 229 R C 2.392 178.689 176.300 -0.005 0.000 1.137 229 R CA 1.792 57.904 56.100 0.021 0.000 0.951 229 R CB -0.537 29.780 30.300 0.030 0.000 0.851 229 R HN 0.212 nan 8.270 nan 0.000 0.434 230 T N 0.735 115.265 114.554 -0.039 0.000 2.708 230 T HA -0.089 4.261 4.350 -0.001 0.000 0.266 230 T C 1.992 176.655 174.700 -0.061 0.000 1.037 230 T CA 1.396 63.458 62.100 -0.062 0.000 1.146 230 T CB -0.081 68.725 68.868 -0.103 0.000 0.865 230 T HN 0.006 nan 8.240 nan 0.000 0.435 231 V N 1.740 121.592 119.914 -0.102 0.000 2.307 231 V HA -0.130 3.989 4.120 -0.001 0.000 0.245 231 V C 2.888 179.005 176.094 0.038 0.000 1.045 231 V CA 1.573 63.845 62.300 -0.047 0.000 1.024 231 V CB -1.308 30.425 31.823 -0.150 0.000 0.651 231 V HN 0.506 nan 8.190 nan 0.000 0.449 232 A N 0.001 122.822 122.820 0.002 0.000 1.917 232 A HA -0.203 4.117 4.320 -0.001 0.000 0.219 232 A C 2.415 179.923 177.584 -0.127 0.000 1.182 232 A CA 2.481 54.503 52.037 -0.025 0.000 0.633 232 A CB -0.775 18.233 19.000 0.013 0.000 0.819 232 A HN 0.343 nan 8.150 nan 0.000 0.448 233 V N -1.755 118.068 119.914 -0.152 0.000 2.283 233 V HA -0.239 3.880 4.120 -0.001 0.000 0.243 233 V C 2.287 178.346 176.094 -0.059 0.000 1.039 233 V CA 1.983 64.184 62.300 -0.165 0.000 1.016 233 V CB -1.083 30.681 31.823 -0.098 0.000 0.650 233 V HN 0.685 nan 8.190 nan 0.000 0.449 234 Y N 1.312 121.519 120.300 -0.155 0.000 2.069 234 Y HA -0.355 4.195 4.550 -0.001 0.000 0.278 234 Y C 2.970 178.711 175.900 -0.265 0.000 1.175 234 Y CA 2.252 60.222 58.100 -0.218 0.000 1.134 234 Y CB -0.668 37.616 38.460 -0.294 0.000 0.965 234 Y HN 0.250 nan 8.280 nan 0.000 0.498 235 S N -0.702 114.908 115.700 -0.151 0.000 2.419 235 S HA -0.170 4.300 4.470 -0.001 0.000 0.235 235 S C 1.870 176.373 174.600 -0.161 0.000 1.019 235 S CA 1.478 59.598 58.200 -0.132 0.000 0.982 235 S CB -0.564 62.733 63.200 0.163 0.000 0.789 235 S HN 0.402 nan 8.310 nan 0.000 0.490 236 L N 1.403 122.509 121.223 -0.194 0.000 2.168 236 L HA 0.244 4.584 4.340 -0.001 0.000 0.203 236 L C 2.332 179.131 176.870 -0.120 0.000 1.078 236 L CA 1.533 56.237 54.840 -0.226 0.000 0.780 236 L CB -0.693 41.037 42.059 -0.549 0.000 0.939 236 L HN 0.190 nan 8.230 nan 0.000 0.451 237 K N -0.415 119.935 120.400 -0.083 0.000 2.002 237 K HA -0.117 4.202 4.320 -0.001 0.000 0.209 237 K C 1.951 178.423 176.600 -0.214 0.000 1.048 237 K CA 1.105 57.328 56.287 -0.107 0.000 0.930 237 K CB -0.427 31.989 32.500 -0.141 0.000 0.714 237 K HN 0.181 nan 8.250 nan 0.000 0.438 238 I N 1.454 121.789 120.570 -0.392 0.000 2.290 238 I HA -0.271 3.899 4.170 -0.001 0.000 0.253 238 I C 2.177 178.202 176.117 -0.153 0.000 1.112 238 I CA 1.490 62.562 61.300 -0.379 0.000 1.377 238 I CB -1.291 36.355 38.000 -0.591 0.000 1.060 238 I HN 0.119 nan 8.210 nan 0.000 0.428 239 A N -1.000 121.772 122.820 -0.079 0.000 2.275 239 A HA 0.453 4.773 4.320 -0.001 0.000 0.212 239 A C 1.874 179.562 177.584 0.173 0.000 1.201 239 A CA 0.913 52.994 52.037 0.073 0.000 0.843 239 A CB -0.116 18.985 19.000 0.168 0.000 0.873 239 A HN 0.548 nan 8.150 nan 0.000 0.492 240 G N -2.383 106.416 108.800 -0.001 0.000 2.255 240 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.196 240 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.196 240 G C 0.000 174.670 174.900 -0.384 0.000 0.998 240 G CA -0.154 44.929 45.100 -0.027 0.000 0.656 240 G HN 0.612 nan 8.290 nan 0.000 0.490 241 W N 2.319 122.995 121.300 -1.040 0.000 2.293 241 W HA 0.470 5.130 4.660 -0.001 0.000 0.342 241 W C 1.092 177.309 176.519 -0.504 0.000 1.274 241 W CA 1.025 57.699 57.345 -1.119 0.000 1.290 241 W CB 0.111 29.060 29.460 -0.853 0.000 1.176 241 W HN 0.289 nan 8.180 nan 0.000 0.570 242 H N 3.303 121.920 119.070 -0.756 0.000 2.524 242 H HA 0.224 4.779 4.556 -0.001 0.000 0.280 242 H C 1.223 175.942 175.328 -1.014 0.000 1.018 242 H CA -0.139 55.504 56.048 -0.674 0.000 1.165 242 H CB 0.101 29.624 29.762 -0.398 0.000 1.411 242 H HN 0.445 nan 8.280 nan 0.000 0.569 243 G N 1.367 108.991 108.800 -1.960 0.000 2.543 243 G HA2 0.291 4.250 3.960 -0.001 0.000 0.290 243 G HA3 0.291 4.250 3.960 -0.001 0.000 0.290 243 G C -2.498 171.837 174.900 -0.943 0.000 1.310 243 G CA -1.292 42.638 45.100 -1.950 0.000 1.025 243 G HN -0.014 nan 8.290 nan 0.000 0.502 244 P HA 0.473 nan 4.420 nan 0.000 0.296 244 P C -0.796 176.375 177.300 -0.214 0.000 1.306 244 P CA -0.616 62.317 63.100 -0.277 0.000 0.818 244 P CB 1.760 33.450 31.700 -0.017 0.000 0.969 245 K N 1.431 121.728 120.400 -0.172 0.000 2.238 245 K HA 0.733 5.052 4.320 -0.001 0.000 0.239 245 K C -0.272 176.267 176.600 -0.100 0.000 0.987 245 K CA -0.890 55.307 56.287 -0.149 0.000 0.857 245 K CB 1.208 33.600 32.500 -0.180 0.000 1.154 245 K HN 0.465 nan 8.250 nan 0.000 0.439 246 A N 3.177 125.930 122.820 -0.111 0.000 2.567 246 A HA 0.164 4.484 4.320 -0.001 0.000 0.240 246 A C -1.999 175.483 177.584 -0.169 0.000 1.053 246 A CA -0.538 51.439 52.037 -0.100 0.000 0.755 246 A CB -0.799 18.147 19.000 -0.090 0.000 0.978 246 A HN 0.465 nan 8.150 nan 0.000 0.507 247 P HA 0.203 nan 4.420 nan 0.000 0.277 247 P C -0.976 176.227 177.300 -0.163 0.000 1.240 247 P CA -0.145 62.862 63.100 -0.154 0.000 0.798 247 P CB 0.379 32.044 31.700 -0.059 0.000 0.979 248 Y N 0.443 120.757 120.300 0.023 0.000 2.620 248 Y HA 0.112 4.662 4.550 -0.001 0.000 0.330 248 Y C 1.919 177.834 175.900 0.025 0.000 1.186 248 Y CA 0.209 58.327 58.100 0.030 0.000 1.467 248 Y CB 0.068 38.548 38.460 0.034 0.000 1.262 248 Y HN 0.355 nan 8.280 nan 0.000 0.550 249 T N -0.717 113.950 114.554 0.188 0.000 2.881 249 T HA 0.450 4.800 4.350 -0.001 0.000 0.278 249 T C 0.160 174.960 174.700 0.167 0.000 0.982 249 T CA -1.196 60.983 62.100 0.130 0.000 0.989 249 T CB 1.087 70.013 68.868 0.096 0.000 1.058 249 T HN 0.523 nan 8.240 nan 0.000 0.529 250 S N 1.271 117.071 115.700 0.166 0.000 2.585 250 S HA 0.532 5.002 4.470 -0.001 0.000 0.273 250 S C 0.641 175.399 174.600 0.263 0.000 1.339 250 S CA -0.641 57.712 58.200 0.256 0.000 1.028 250 S CB 0.527 63.936 63.200 0.348 0.000 0.906 250 S HN 1.107 nan 8.310 nan 0.000 0.528 251 T N -0.558 114.202 114.554 0.343 0.000 2.901 251 T HA 0.729 5.078 4.350 -0.001 0.000 0.293 251 T C -1.261 173.660 174.700 0.369 0.000 1.084 251 T CA -0.876 61.411 62.100 0.311 0.000 1.008 251 T CB 1.221 70.228 68.868 0.232 0.000 1.170 251 T HN 0.321 nan 8.240 nan 0.000 0.509 252 L N 1.845 123.223 121.223 0.258 0.000 2.439 252 L HA 0.658 4.997 4.340 -0.001 0.000 0.270 252 L C -0.982 175.924 176.870 0.060 0.000 0.972 252 L CA -1.006 53.916 54.840 0.137 0.000 0.836 252 L CB 1.550 43.676 42.059 0.110 0.000 1.255 252 L HN 0.844 nan 8.230 nan 0.000 0.404 253 L N 6.695 127.920 121.223 0.003 0.000 2.483 253 L HA 0.403 4.743 4.340 -0.001 0.000 0.275 253 L C -1.893 174.967 176.870 -0.017 0.000 1.220 253 L CA -0.790 54.038 54.840 -0.020 0.000 0.833 253 L CB -0.158 41.863 42.059 -0.063 0.000 1.102 253 L HN 0.537 nan 8.230 nan 0.000 0.490 254 P HA 0.102 nan 4.420 nan 0.000 0.268 254 P C -2.107 175.181 177.300 -0.020 0.000 1.205 254 P CA -0.797 62.298 63.100 -0.007 0.000 0.771 254 P CB 0.111 31.808 31.700 -0.004 0.000 0.858 255 P HA -0.218 nan 4.420 nan 0.000 0.215 255 P C 0.969 178.254 177.300 -0.024 0.000 1.157 255 P CA 1.570 64.655 63.100 -0.026 0.000 0.874 255 P CB -0.068 31.621 31.700 -0.019 0.000 0.790 256 E N -1.241 118.949 120.200 -0.017 0.000 2.267 256 E HA -0.137 4.212 4.350 -0.001 0.000 0.197 256 E C 1.420 178.009 176.600 -0.019 0.000 0.998 256 E CA 0.810 57.201 56.400 -0.015 0.000 0.830 256 E CB -0.700 28.993 29.700 -0.010 0.000 0.751 256 E HN 0.164 nan 8.360 nan 0.000 0.491 257 L N -0.505 120.704 121.223 -0.024 0.000 2.590 257 L HA 0.175 4.514 4.340 -0.001 0.000 0.227 257 L C 1.577 178.424 176.870 -0.037 0.000 1.099 257 L CA 0.722 55.545 54.840 -0.029 0.000 0.872 257 L CB -0.092 41.948 42.059 -0.031 0.000 1.088 257 L HN -0.033 nan 8.230 nan 0.000 0.479 258 S N -0.791 114.885 115.700 -0.040 0.000 2.355 258 S HA -0.047 4.423 4.470 -0.001 0.000 0.210 258 S C 0.920 175.497 174.600 -0.038 0.000 1.035 258 S CA 0.759 58.931 58.200 -0.047 0.000 1.011 258 S CB 0.147 63.315 63.200 -0.053 0.000 1.000 258 S HN 0.276 nan 8.310 nan 0.000 0.423 259 E N 0.000 120.180 120.200 -0.033 0.000 2.725 259 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 259 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 259 E CB 0.000 29.683 29.700 -0.027 0.000 0.812 259 E HN 0.000 nan 8.360 nan 0.000 0.440