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 3kun_1_B DATA FIRST_RESID 1 DATA SEQUENCE GFKQDIATIR GDLRTYAQDI FLAFLNKYPD ERRYFKNYVG KSDQELKSMA DATA SEQUENCE KFGDHTEKVF NLMMEVADRA TDCVPLASDA NTLVQMKQHS SLTTGNFEKL DATA SEQUENCE FVALVEYMRA SGQSFDSQSW DRFGKNLVSA LSSAGMK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 1 G C 0.000 175.024 174.900 0.207 0.000 0.946 1 G CA 0.000 45.188 45.100 0.146 0.000 0.502 2 F N 0.960 120.911 119.950 0.002 0.000 2.095 2 F HA -0.002 4.521 4.527 -0.006 0.000 0.298 2 F C 2.611 178.391 175.800 -0.033 0.000 1.104 2 F CA 2.590 60.525 58.000 -0.108 0.000 1.232 2 F CB 0.091 38.876 39.000 -0.357 0.000 0.987 2 F HN 0.387 nan 8.300 nan 0.000 0.475 3 K N 0.295 120.718 120.400 0.039 0.000 2.057 3 K HA -0.232 4.085 4.320 -0.006 0.000 0.207 3 K C 2.150 178.734 176.600 -0.027 0.000 1.049 3 K CA 1.600 57.862 56.287 -0.042 0.000 0.931 3 K CB -0.541 31.973 32.500 0.024 0.000 0.714 3 K HN 0.312 nan 8.250 nan 0.000 0.440 4 Q N 1.010 120.826 119.800 0.026 0.000 2.124 4 Q HA -0.147 4.190 4.340 -0.006 0.000 0.202 4 Q C 1.165 177.193 176.000 0.046 0.000 0.977 4 Q CA 2.095 57.915 55.803 0.029 0.000 0.850 4 Q CB -0.393 28.364 28.738 0.032 0.000 0.901 4 Q HN 0.330 nan 8.270 nan 0.000 0.429 5 D N -0.087 120.389 120.400 0.126 0.000 2.149 5 D HA -0.152 4.484 4.640 -0.006 0.000 0.198 5 D C 1.852 178.234 176.300 0.137 0.000 0.990 5 D CA 1.278 55.421 54.000 0.239 0.000 0.839 5 D CB -0.202 40.967 40.800 0.614 0.000 0.948 5 D HN 0.398 nan 8.370 nan 0.000 0.460 6 I N 1.122 121.731 120.570 0.065 0.000 2.163 6 I HA -0.286 3.881 4.170 -0.006 0.000 0.243 6 I C 2.487 178.604 176.117 0.001 0.000 1.085 6 I CA 1.191 62.496 61.300 0.008 0.000 1.347 6 I CB -0.245 37.697 38.000 -0.097 0.000 1.044 6 I HN -0.059 nan 8.210 nan 0.000 0.408 7 A N 0.266 123.086 122.820 0.000 0.000 1.902 7 A HA -0.195 4.122 4.320 -0.006 0.000 0.217 7 A C 2.388 179.979 177.584 0.011 0.000 1.181 7 A CA 2.389 54.430 52.037 0.006 0.000 0.623 7 A CB -1.089 17.914 19.000 0.005 0.000 0.818 7 A HN 0.385 nan 8.150 nan 0.000 0.443 8 T N 0.480 115.032 114.554 -0.002 0.000 2.652 8 T HA -0.143 4.204 4.350 -0.006 0.000 0.267 8 T C 1.809 176.487 174.700 -0.037 0.000 1.039 8 T CA 1.686 63.775 62.100 -0.018 0.000 1.153 8 T CB -0.444 68.371 68.868 -0.090 0.000 0.863 8 T HN 0.430 nan 8.240 nan 0.000 0.428 9 I N 0.498 120.983 120.570 -0.141 0.000 2.179 9 I HA -0.175 3.991 4.170 -0.006 0.000 0.242 9 I C 2.807 178.954 176.117 0.049 0.000 1.088 9 I CA 1.375 62.559 61.300 -0.192 0.000 1.357 9 I CB -0.335 37.521 38.000 -0.239 0.000 1.051 9 I HN 0.113 nan 8.210 nan 0.000 0.409 10 R N 0.582 121.103 120.500 0.035 0.000 2.120 10 R HA -0.118 4.219 4.340 -0.006 0.000 0.234 10 R C 2.312 178.654 176.300 0.071 0.000 1.123 10 R CA 1.303 57.435 56.100 0.053 0.000 0.975 10 R CB -0.601 29.719 30.300 0.034 0.000 0.866 10 R HN 0.466 nan 8.270 nan 0.000 0.446 11 G N -0.236 108.615 108.800 0.086 0.000 2.509 11 G HA2 -0.157 3.799 3.960 -0.006 0.000 0.218 11 G HA3 -0.157 3.799 3.960 -0.006 0.000 0.218 11 G C 0.438 175.403 174.900 0.109 0.000 1.124 11 G CA 0.568 45.721 45.100 0.087 0.000 0.776 11 G HN 0.197 nan 8.290 nan 0.000 0.547 12 D N -0.304 120.205 120.400 0.181 0.000 3.060 12 D HA 0.115 4.751 4.640 -0.006 0.000 0.326 12 D C 1.048 177.431 176.300 0.139 0.000 1.253 12 D CA -0.510 53.565 54.000 0.123 0.000 0.737 12 D CB 1.029 41.859 40.800 0.050 0.000 1.260 12 D HN -0.026 nan 8.370 nan 0.000 0.542 13 L N 1.148 122.429 121.223 0.096 0.000 1.994 13 L HA -0.034 4.303 4.340 -0.006 0.000 0.208 13 L C 2.354 179.218 176.870 -0.010 0.000 1.071 13 L CA 1.972 56.852 54.840 0.067 0.000 0.745 13 L CB -0.484 41.602 42.059 0.045 0.000 0.892 13 L HN 0.118 nan 8.230 nan 0.000 0.431 14 R N -1.473 119.009 120.500 -0.029 0.000 2.081 14 R HA -0.153 4.184 4.340 -0.006 0.000 0.235 14 R C 2.048 178.291 176.300 -0.094 0.000 1.131 14 R CA 2.019 58.082 56.100 -0.062 0.000 0.960 14 R CB -0.268 30.011 30.300 -0.034 0.000 0.856 14 R HN 0.416 nan 8.270 nan 0.000 0.436 15 T N -0.237 114.255 114.554 -0.104 0.000 2.701 15 T HA -0.134 4.212 4.350 -0.006 0.000 0.263 15 T C 1.362 175.930 174.700 -0.221 0.000 1.040 15 T CA 1.474 63.474 62.100 -0.166 0.000 1.147 15 T CB -0.403 68.330 68.868 -0.224 0.000 0.865 15 T HN 0.244 nan 8.240 nan 0.000 0.426 16 Y N 1.555 121.755 120.300 -0.166 0.000 2.181 16 Y HA 0.031 4.578 4.550 -0.005 0.000 0.288 16 Y C 2.715 178.266 175.900 -0.583 0.000 1.146 16 Y CA 0.463 58.392 58.100 -0.285 0.000 1.164 16 Y CB -0.963 37.373 38.460 -0.208 0.000 0.982 16 Y HN 0.196 nan 8.280 nan 0.000 0.515 17 A N -0.101 122.428 122.820 -0.485 0.000 1.877 17 A HA -0.267 4.050 4.320 -0.006 0.000 0.216 17 A C 2.136 179.333 177.584 -0.646 0.000 1.186 17 A CA 1.964 53.388 52.037 -1.022 0.000 0.620 17 A CB -0.755 17.893 19.000 -0.587 0.000 0.822 17 A HN 0.535 nan 8.150 nan 0.000 0.443 18 Q N -0.637 118.996 119.800 -0.278 0.000 2.084 18 Q HA -0.182 4.155 4.340 -0.006 0.000 0.202 18 Q C 1.571 177.559 176.000 -0.019 0.000 0.978 18 Q CA 1.464 57.259 55.803 -0.015 0.000 0.844 18 Q CB -0.248 28.558 28.738 0.114 0.000 0.898 18 Q HN 0.598 nan 8.270 nan 0.000 0.426 19 D N 0.567 120.873 120.400 -0.158 0.000 2.117 19 D HA -0.110 4.527 4.640 -0.006 0.000 0.197 19 D C 1.831 177.917 176.300 -0.357 0.000 0.987 19 D CA 0.991 54.888 54.000 -0.172 0.000 0.829 19 D CB -0.094 40.631 40.800 -0.125 0.000 0.961 19 D HN 0.242 nan 8.370 nan 0.000 0.460 20 I N -0.100 120.122 120.570 -0.581 0.000 2.286 20 I HA -0.201 3.966 4.170 -0.006 0.000 0.245 20 I C 2.148 178.234 176.117 -0.052 0.000 1.104 20 I CA 0.445 61.421 61.300 -0.541 0.000 1.397 20 I CB -0.144 37.496 38.000 -0.600 0.000 1.072 20 I HN -0.118 nan 8.210 nan 0.000 0.417 21 F N 1.742 121.608 119.950 -0.140 0.000 2.134 21 F HA -0.189 4.335 4.527 -0.005 0.000 0.299 21 F C 2.176 178.099 175.800 0.204 0.000 1.097 21 F CA 1.596 59.678 58.000 0.136 0.000 1.264 21 F CB -0.392 38.645 39.000 0.062 0.000 1.001 21 F HN -0.105 nan 8.300 nan 0.000 0.479 22 L N -0.349 120.932 121.223 0.096 0.000 2.046 22 L HA -0.205 4.132 4.340 -0.006 0.000 0.208 22 L C 2.768 179.611 176.870 -0.044 0.000 1.077 22 L CA 1.168 55.994 54.840 -0.023 0.000 0.747 22 L CB -1.192 40.877 42.059 0.015 0.000 0.896 22 L HN 0.205 nan 8.230 nan 0.000 0.432 23 A N 0.003 122.831 122.820 0.013 0.000 1.908 23 A HA -0.285 4.031 4.320 -0.006 0.000 0.218 23 A C 2.163 179.785 177.584 0.063 0.000 1.181 23 A CA 1.782 53.852 52.037 0.055 0.000 0.627 23 A CB -0.830 18.247 19.000 0.128 0.000 0.818 23 A HN 0.443 nan 8.150 nan 0.000 0.445 24 F N 0.741 120.662 119.950 -0.047 0.000 2.075 24 F HA -0.136 4.388 4.527 -0.004 0.000 0.297 24 F C 1.857 177.637 175.800 -0.034 0.000 1.113 24 F CA 1.825 59.824 58.000 -0.002 0.000 1.218 24 F CB -0.512 38.506 39.000 0.030 0.000 0.984 24 F HN 0.133 nan 8.300 nan 0.000 0.472 25 L N 0.342 121.263 121.223 -0.503 0.000 2.083 25 L HA -0.223 4.113 4.340 -0.006 0.000 0.209 25 L C 2.197 178.883 176.870 -0.307 0.000 1.083 25 L CA 1.209 55.720 54.840 -0.548 0.000 0.752 25 L CB -0.878 40.907 42.059 -0.456 0.000 0.899 25 L HN 0.238 nan 8.230 nan 0.000 0.433 26 N N 0.182 118.754 118.700 -0.215 0.000 2.270 26 N HA -0.156 4.581 4.740 -0.006 0.000 0.181 26 N C 1.781 177.182 175.510 -0.181 0.000 1.016 26 N CA 0.937 53.893 53.050 -0.157 0.000 0.870 26 N CB 0.010 38.431 38.487 -0.109 0.000 0.979 26 N HN 0.334 nan 8.380 nan 0.000 0.431 27 K N -0.182 120.077 120.400 -0.236 0.000 2.057 27 K HA -0.085 4.232 4.320 -0.006 0.000 0.206 27 K C -0.221 176.045 176.600 -0.557 0.000 1.050 27 K CA 1.089 57.127 56.287 -0.415 0.000 0.935 27 K CB 0.125 32.321 32.500 -0.508 0.000 0.715 27 K HN 0.079 nan 8.250 nan 0.000 0.439 28 Y N 0.273 120.469 120.300 -0.175 0.000 2.658 28 Y HA 0.268 4.814 4.550 -0.005 0.000 0.362 28 Y C -2.090 173.674 175.900 -0.227 0.000 1.017 28 Y CA -2.694 55.302 58.100 -0.173 0.000 1.134 28 Y CB 1.418 39.783 38.460 -0.158 0.000 1.144 28 Y HN 0.121 nan 8.280 nan 0.000 0.655 29 P HA -0.191 nan 4.420 nan 0.000 0.221 29 P C 1.007 178.303 177.300 -0.006 0.000 1.145 29 P CA 1.671 64.738 63.100 -0.053 0.000 0.795 29 P CB 0.365 32.041 31.700 -0.041 0.000 0.775 30 D N 0.127 120.544 120.400 0.029 0.000 2.310 30 D HA -0.174 4.462 4.640 -0.006 0.000 0.212 30 D C 1.459 177.793 176.300 0.056 0.000 0.965 30 D CA 0.896 54.915 54.000 0.031 0.000 0.879 30 D CB -0.729 40.091 40.800 0.033 0.000 0.921 30 D HN 0.080 nan 8.370 nan 0.000 0.510 31 E N 0.444 120.695 120.200 0.085 0.000 2.409 31 E HA -0.077 4.270 4.350 -0.006 0.000 0.198 31 E C 1.890 178.720 176.600 0.382 0.000 1.024 31 E CA 0.218 56.769 56.400 0.252 0.000 0.861 31 E CB -0.172 29.583 29.700 0.091 0.000 0.788 31 E HN 0.522 nan 8.360 nan 0.000 0.521 32 R N 0.833 121.474 120.500 0.235 0.000 2.193 32 R HA -0.096 4.241 4.340 -0.006 0.000 0.229 32 R C 2.377 178.807 176.300 0.217 0.000 1.110 32 R CA 1.019 57.322 56.100 0.337 0.000 0.988 32 R CB -0.318 30.118 30.300 0.227 0.000 0.871 32 R HN 0.183 nan 8.270 nan 0.000 0.458 33 R N -0.328 120.188 120.500 0.027 0.000 2.200 33 R HA -0.164 4.173 4.340 -0.006 0.000 0.234 33 R C 0.841 176.975 176.300 -0.277 0.000 1.127 33 R CA 1.497 57.502 56.100 -0.157 0.000 0.989 33 R CB -0.434 29.696 30.300 -0.283 0.000 0.869 33 R HN 0.254 nan 8.270 nan 0.000 0.459 34 Y N -0.016 120.178 120.300 -0.177 0.000 2.544 34 Y HA 0.193 4.740 4.550 -0.005 0.000 0.286 34 Y C 0.269 175.740 175.900 -0.715 0.000 1.141 34 Y CA 0.150 57.963 58.100 -0.479 0.000 1.299 34 Y CB 0.176 38.221 38.460 -0.693 0.000 1.030 34 Y HN -0.089 nan 8.280 nan 0.000 0.543 35 F N -0.396 119.488 119.950 -0.110 0.000 2.541 35 F HA 0.454 4.978 4.527 -0.006 0.000 0.331 35 F C 0.139 175.753 175.800 -0.311 0.000 1.057 35 F CA -1.712 56.050 58.000 -0.397 0.000 0.975 35 F CB 1.013 39.352 39.000 -1.101 0.000 1.246 35 F HN -0.471 nan 8.300 nan 0.000 0.484 36 K N 1.035 121.382 120.400 -0.089 0.000 2.213 36 K HA 0.307 4.623 4.320 -0.006 0.000 0.270 36 K C -0.307 176.370 176.600 0.130 0.000 1.002 36 K CA -0.285 56.011 56.287 0.015 0.000 0.868 36 K CB 0.351 32.870 32.500 0.032 0.000 1.093 36 K HN 0.649 nan 8.250 nan 0.000 0.454 37 N N 2.690 121.480 118.700 0.151 0.000 2.741 37 N HA -0.220 4.516 4.740 -0.006 0.000 0.250 37 N C -0.301 175.412 175.510 0.338 0.000 1.115 37 N CA 0.891 54.060 53.050 0.198 0.000 0.724 37 N CB -1.282 37.299 38.487 0.157 0.000 1.090 37 N HN 0.571 nan 8.380 nan 0.000 0.558 38 Y N -0.012 120.351 120.300 0.105 0.000 2.314 38 Y HA 0.188 4.735 4.550 -0.006 0.000 0.294 38 Y C 1.642 177.553 175.900 0.019 0.000 1.119 38 Y CA 0.107 58.255 58.100 0.079 0.000 1.179 38 Y CB -0.026 38.514 38.460 0.132 0.000 1.025 38 Y HN -0.049 nan 8.280 nan 0.000 0.541 39 V N 0.274 120.307 119.914 0.198 0.000 2.901 39 V HA 0.236 4.353 4.120 -0.006 0.000 0.307 39 V C 1.339 177.459 176.094 0.043 0.000 1.084 39 V CA 1.078 63.432 62.300 0.090 0.000 1.184 39 V CB 0.138 32.001 31.823 0.068 0.000 0.941 39 V HN 0.670 nan 8.190 nan 0.000 0.493 40 G N 3.110 111.916 108.800 0.010 0.000 2.143 40 G HA2 -0.239 3.717 3.960 -0.006 0.000 0.248 40 G HA3 -0.239 3.717 3.960 -0.006 0.000 0.248 40 G C -0.063 174.820 174.900 -0.027 0.000 0.991 40 G CA 0.452 45.547 45.100 -0.007 0.000 0.689 40 G HN 0.680 nan 8.290 nan 0.000 0.522 41 K N 0.404 120.775 120.400 -0.049 0.000 2.371 41 K HA 0.613 4.930 4.320 -0.006 0.000 0.251 41 K C 0.561 177.088 176.600 -0.122 0.000 0.934 41 K CA -0.128 56.106 56.287 -0.088 0.000 0.798 41 K CB 1.871 34.303 32.500 -0.114 0.000 1.204 41 K HN 0.343 nan 8.250 nan 0.000 0.427 42 S N 0.634 116.262 115.700 -0.121 0.000 2.634 42 S HA 0.094 4.560 4.470 -0.006 0.000 0.261 42 S C 0.529 175.015 174.600 -0.191 0.000 1.271 42 S CA -0.356 57.766 58.200 -0.130 0.000 0.985 42 S CB 0.676 63.816 63.200 -0.099 0.000 0.968 42 S HN 0.529 nan 8.310 nan 0.000 0.568 43 D N 0.584 120.878 120.400 -0.178 0.000 2.116 43 D HA -0.121 4.516 4.640 -0.006 0.000 0.193 43 D C 2.107 178.263 176.300 -0.240 0.000 0.998 43 D CA 1.519 55.388 54.000 -0.218 0.000 0.836 43 D CB -0.270 40.448 40.800 -0.137 0.000 0.951 43 D HN 0.523 nan 8.370 nan 0.000 0.449 44 Q N 0.354 120.056 119.800 -0.164 0.000 2.119 44 Q HA -0.100 4.237 4.340 -0.006 0.000 0.201 44 Q C 2.097 178.000 176.000 -0.162 0.000 0.972 44 Q CA 0.810 56.529 55.803 -0.140 0.000 0.847 44 Q CB -0.138 28.545 28.738 -0.092 0.000 0.903 44 Q HN 0.541 nan 8.270 nan 0.000 0.433 45 E N 0.482 120.581 120.200 -0.168 0.000 2.077 45 E HA -0.132 4.215 4.350 -0.006 0.000 0.193 45 E C 2.214 178.666 176.600 -0.246 0.000 0.989 45 E CA 0.661 56.964 56.400 -0.162 0.000 0.800 45 E CB -0.095 29.528 29.700 -0.128 0.000 0.746 45 E HN 0.242 nan 8.360 nan 0.000 0.452 46 L N 1.027 122.002 121.223 -0.413 0.000 2.012 46 L HA -0.220 4.117 4.340 -0.006 0.000 0.210 46 L C 2.328 178.736 176.870 -0.771 0.000 1.073 46 L CA 1.360 55.740 54.840 -0.765 0.000 0.748 46 L CB -0.322 40.977 42.059 -1.267 0.000 0.891 46 L HN 0.038 nan 8.230 nan 0.000 0.431 47 K N -0.879 119.193 120.400 -0.547 0.000 2.280 47 K HA -0.078 4.238 4.320 -0.006 0.000 0.202 47 K C 1.894 178.469 176.600 -0.041 0.000 1.047 47 K CA 0.955 57.131 56.287 -0.185 0.000 0.942 47 K CB -0.039 32.404 32.500 -0.094 0.000 0.739 47 K HN 0.099 nan 8.250 nan 0.000 0.457 48 S N 0.354 116.003 115.700 -0.084 0.000 2.556 48 S HA 0.202 4.669 4.470 -0.006 0.000 0.216 48 S C 0.435 175.034 174.600 -0.000 0.000 0.970 48 S CA -0.195 57.989 58.200 -0.026 0.000 0.912 48 S CB 0.134 63.312 63.200 -0.036 0.000 0.790 48 S HN 0.183 nan 8.310 nan 0.000 0.504 49 M N 0.653 120.253 119.600 0.000 0.000 2.250 49 M HA 0.134 4.610 4.480 -0.006 0.000 0.325 49 M C 1.648 178.008 176.300 0.101 0.000 1.084 49 M CA -0.146 55.186 55.300 0.054 0.000 1.161 49 M CB 0.389 33.038 32.600 0.081 0.000 1.481 49 M HN 0.240 nan 8.290 nan 0.000 0.449 50 A N 2.639 125.516 122.820 0.095 0.000 1.908 50 A HA -0.160 4.157 4.320 -0.006 0.000 0.218 50 A C 1.880 179.536 177.584 0.119 0.000 1.181 50 A CA 1.773 53.865 52.037 0.092 0.000 0.627 50 A CB -0.287 18.759 19.000 0.077 0.000 0.818 50 A HN 0.870 nan 8.150 nan 0.000 0.445 51 K N -2.512 117.985 120.400 0.163 0.000 2.348 51 K HA 0.197 4.513 4.320 -0.006 0.000 0.194 51 K C 1.586 178.324 176.600 0.229 0.000 1.052 51 K CA 0.335 56.730 56.287 0.180 0.000 1.004 51 K CB -0.053 32.561 32.500 0.190 0.000 0.873 51 K HN 0.436 nan 8.250 nan 0.000 0.523 52 F N 1.815 121.833 119.950 0.113 0.000 2.046 52 F HA -0.166 4.358 4.527 -0.005 0.000 0.297 52 F C 2.076 177.930 175.800 0.090 0.000 1.123 52 F CA 2.072 60.133 58.000 0.102 0.000 1.199 52 F CB -0.616 38.369 39.000 -0.025 0.000 0.972 52 F HN 0.006 nan 8.300 nan 0.000 0.474 53 G N 0.022 108.945 108.800 0.204 0.000 2.418 53 G HA2 -0.337 3.620 3.960 -0.006 0.000 0.217 53 G HA3 -0.337 3.620 3.960 -0.006 0.000 0.217 53 G C 1.491 176.366 174.900 -0.042 0.000 1.158 53 G CA 0.982 46.117 45.100 0.059 0.000 0.771 53 G HN 0.569 nan 8.290 nan 0.000 0.545 54 D N 0.364 120.774 120.400 0.017 0.000 2.117 54 D HA -0.215 4.422 4.640 -0.006 0.000 0.197 54 D C 1.962 178.248 176.300 -0.025 0.000 0.987 54 D CA 1.497 55.501 54.000 0.006 0.000 0.829 54 D CB -0.561 40.264 40.800 0.042 0.000 0.961 54 D HN 0.439 nan 8.370 nan 0.000 0.460 55 H N 0.685 119.692 119.070 -0.104 0.000 2.290 55 H HA -0.094 4.459 4.556 -0.005 0.000 0.298 55 H C 1.870 177.038 175.328 -0.267 0.000 1.087 55 H CA 3.243 59.202 56.048 -0.149 0.000 1.291 55 H CB -0.515 29.172 29.762 -0.126 0.000 1.369 55 H HN 0.075 nan 8.280 nan 0.000 0.492 56 T N 0.882 115.101 114.554 -0.560 0.000 2.788 56 T HA -0.130 4.217 4.350 -0.006 0.000 0.268 56 T C 1.767 176.310 174.700 -0.261 0.000 1.044 56 T CA 1.393 63.120 62.100 -0.622 0.000 1.139 56 T CB -0.121 68.348 68.868 -0.665 0.000 0.867 56 T HN 0.457 nan 8.240 nan 0.000 0.454 57 E N 1.127 121.212 120.200 -0.192 0.000 2.051 57 E HA -0.115 4.231 4.350 -0.006 0.000 0.192 57 E C 2.392 178.952 176.600 -0.068 0.000 0.991 57 E CA 0.893 57.243 56.400 -0.084 0.000 0.799 57 E CB -0.074 29.591 29.700 -0.058 0.000 0.748 57 E HN 0.448 nan 8.360 nan 0.000 0.449 58 K N 0.520 120.845 120.400 -0.126 0.000 2.057 58 K HA -0.111 4.205 4.320 -0.006 0.000 0.207 58 K C 2.261 178.774 176.600 -0.145 0.000 1.049 58 K CA 0.914 57.135 56.287 -0.110 0.000 0.931 58 K CB -0.165 32.275 32.500 -0.101 0.000 0.714 58 K HN 0.005 nan 8.250 nan 0.000 0.440 59 V N 0.757 120.503 119.914 -0.278 0.000 2.295 59 V HA -0.236 3.880 4.120 -0.006 0.000 0.246 59 V C 2.012 177.931 176.094 -0.290 0.000 1.049 59 V CA 1.829 63.931 62.300 -0.330 0.000 1.024 59 V CB -0.499 30.990 31.823 -0.557 0.000 0.648 59 V HN 0.174 nan 8.190 nan 0.000 0.447 60 F N 0.151 119.978 119.950 -0.205 0.000 2.367 60 F HA -0.019 4.505 4.527 -0.005 0.000 0.298 60 F C 2.336 178.097 175.800 -0.065 0.000 1.094 60 F CA 0.809 58.733 58.000 -0.127 0.000 1.409 60 F CB -0.442 38.467 39.000 -0.152 0.000 1.064 60 F HN 0.158 nan 8.300 nan 0.000 0.528 61 N N 0.556 119.296 118.700 0.068 0.000 2.043 61 N HA -0.188 4.549 4.740 -0.006 0.000 0.193 61 N C 1.905 177.430 175.510 0.026 0.000 1.037 61 N CA 1.226 54.299 53.050 0.038 0.000 0.851 61 N CB -0.756 37.738 38.487 0.012 0.000 1.027 61 N HN 0.206 nan 8.380 nan 0.000 0.422 62 L N 0.875 122.098 121.223 -0.001 0.000 2.072 62 L HA 0.072 4.408 4.340 -0.006 0.000 0.205 62 L C 2.240 179.139 176.870 0.049 0.000 1.079 62 L CA 1.303 56.153 54.840 0.017 0.000 0.752 62 L CB -0.659 41.404 42.059 0.006 0.000 0.906 62 L HN 0.169 nan 8.230 nan 0.000 0.436 63 M N -1.576 118.027 119.600 0.004 0.000 2.108 63 M HA -0.266 4.211 4.480 -0.006 0.000 0.261 63 M C 2.005 178.407 176.300 0.169 0.000 1.066 63 M CA 1.817 57.170 55.300 0.087 0.000 1.107 63 M CB -0.033 32.497 32.600 -0.116 0.000 1.356 63 M HN 0.294 nan 8.290 nan 0.000 0.406 64 M N -0.059 119.606 119.600 0.109 0.000 2.175 64 M HA -0.158 4.319 4.480 -0.006 0.000 0.264 64 M C 1.749 178.085 176.300 0.060 0.000 1.063 64 M CA 1.643 56.999 55.300 0.093 0.000 1.119 64 M CB -1.382 31.262 32.600 0.074 0.000 1.377 64 M HN 0.348 nan 8.290 nan 0.000 0.415 65 E N -0.219 120.022 120.200 0.067 0.000 2.072 65 E HA -0.124 4.222 4.350 -0.006 0.000 0.191 65 E C 2.153 178.806 176.600 0.089 0.000 0.985 65 E CA 1.130 57.566 56.400 0.060 0.000 0.801 65 E CB -0.060 29.670 29.700 0.051 0.000 0.750 65 E HN 0.255 nan 8.360 nan 0.000 0.452 66 V N 1.521 121.524 119.914 0.147 0.000 2.343 66 V HA -0.279 3.838 4.120 -0.006 0.000 0.247 66 V C 2.367 178.622 176.094 0.268 0.000 1.051 66 V CA 1.867 64.306 62.300 0.232 0.000 1.036 66 V CB -0.746 31.268 31.823 0.318 0.000 0.654 66 V HN 0.309 nan 8.190 nan 0.000 0.451 67 A N -0.223 122.683 122.820 0.144 0.000 1.902 67 A HA -0.290 4.027 4.320 -0.006 0.000 0.217 67 A C 2.094 179.641 177.584 -0.061 0.000 1.181 67 A CA 2.134 54.037 52.037 -0.224 0.000 0.623 67 A CB -0.656 18.006 19.000 -0.564 0.000 0.818 67 A HN 0.536 nan 8.150 nan 0.000 0.443 68 D N -0.675 119.704 120.400 -0.034 0.000 2.144 68 D HA -0.074 4.563 4.640 -0.006 0.000 0.200 68 D C 2.089 178.408 176.300 0.032 0.000 0.978 68 D CA 0.873 54.866 54.000 -0.013 0.000 0.833 68 D CB -0.168 40.628 40.800 -0.006 0.000 0.961 68 D HN 0.407 nan 8.370 nan 0.000 0.470 69 R N -0.028 120.506 120.500 0.057 0.000 2.276 69 R HA 0.238 4.575 4.340 -0.006 0.000 0.203 69 R C 0.788 177.129 176.300 0.069 0.000 1.017 69 R CA 0.092 56.227 56.100 0.058 0.000 1.010 69 R CB 0.164 30.500 30.300 0.061 0.000 0.900 69 R HN 0.035 nan 8.270 nan 0.000 0.469 70 A N 0.904 123.786 122.820 0.102 0.000 2.366 70 A HA 0.232 4.549 4.320 -0.006 0.000 0.249 70 A C -0.067 177.543 177.584 0.044 0.000 1.084 70 A CA 0.282 52.380 52.037 0.100 0.000 0.794 70 A CB 0.554 19.656 19.000 0.169 0.000 1.034 70 A HN 0.054 nan 8.150 nan 0.000 0.491 71 T N 1.450 116.009 114.554 0.008 0.000 2.792 71 T HA 0.486 4.833 4.350 -0.006 0.000 0.280 71 T C -0.893 173.768 174.700 -0.066 0.000 0.990 71 T CA 0.010 62.098 62.100 -0.020 0.000 0.960 71 T CB 0.895 69.753 68.868 -0.017 0.000 0.939 71 T HN 0.699 nan 8.240 nan 0.000 0.439 72 D N 1.099 121.444 120.400 -0.093 0.000 2.701 72 D HA -0.186 4.451 4.640 -0.006 0.000 0.235 72 D C 0.739 176.893 176.300 -0.243 0.000 1.155 72 D CA 0.757 54.669 54.000 -0.148 0.000 0.649 72 D CB -1.834 38.906 40.800 -0.100 0.000 1.050 72 D HN 0.929 nan 8.370 nan 0.000 0.425 73 C N -2.880 116.195 119.300 -0.374 0.000 4.465 73 C HA -0.202 4.254 4.460 -0.006 0.000 0.274 73 C C 0.829 175.752 174.990 -0.112 0.000 1.337 73 C CA 0.256 58.978 59.018 -0.494 0.000 1.822 73 C CB -2.351 24.985 27.740 -0.672 0.000 1.357 73 C HN 0.461 nan 8.230 nan 0.000 0.753 74 V N 2.980 122.852 119.914 -0.070 0.000 2.333 74 V HA 0.410 4.526 4.120 -0.006 0.000 0.274 74 V C -1.198 174.911 176.094 0.026 0.000 1.028 74 V CA -0.937 61.336 62.300 -0.045 0.000 0.851 74 V CB 1.282 33.067 31.823 -0.064 0.000 1.000 74 V HN 0.203 nan 8.190 nan 0.000 0.456 75 P HA 0.226 nan 4.420 nan 0.000 0.274 75 P C -0.306 177.002 177.300 0.013 0.000 1.237 75 P CA -0.413 62.735 63.100 0.081 0.000 0.793 75 P CB 1.079 32.766 31.700 -0.021 0.000 0.977 76 L N 1.456 122.700 121.223 0.034 0.000 2.490 76 L HA 0.044 4.381 4.340 -0.006 0.000 0.274 76 L C 2.057 178.916 176.870 -0.017 0.000 1.201 76 L CA -0.265 54.580 54.840 0.007 0.000 0.869 76 L CB 0.117 42.188 42.059 0.020 0.000 1.123 76 L HN 0.466 nan 8.230 nan 0.000 0.484 77 A N 2.345 125.148 122.820 -0.028 0.000 1.940 77 A HA -0.210 4.107 4.320 -0.006 0.000 0.219 77 A C 2.343 179.908 177.584 -0.032 0.000 1.176 77 A CA 2.092 54.105 52.037 -0.040 0.000 0.631 77 A CB -0.614 18.363 19.000 -0.038 0.000 0.814 77 A HN 0.915 nan 8.150 nan 0.000 0.446 78 S N -0.144 115.545 115.700 -0.017 0.000 2.382 78 S HA -0.183 4.284 4.470 -0.006 0.000 0.228 78 S C 1.496 176.092 174.600 -0.007 0.000 1.027 78 S CA 1.358 59.551 58.200 -0.011 0.000 0.991 78 S CB -0.474 62.724 63.200 -0.003 0.000 0.823 78 S HN 0.527 nan 8.310 nan 0.000 0.469 79 D N 2.299 122.700 120.400 0.001 0.000 2.117 79 D HA 0.060 4.697 4.640 -0.006 0.000 0.198 79 D C 2.318 178.612 176.300 -0.010 0.000 0.982 79 D CA 1.420 55.429 54.000 0.014 0.000 0.828 79 D CB -0.603 40.223 40.800 0.044 0.000 0.967 79 D HN 0.535 nan 8.370 nan 0.000 0.464 80 A N 1.291 124.083 122.820 -0.047 0.000 1.902 80 A HA -0.209 4.108 4.320 -0.006 0.000 0.217 80 A C 2.038 179.575 177.584 -0.079 0.000 1.181 80 A CA 1.340 53.318 52.037 -0.097 0.000 0.623 80 A CB -0.516 18.405 19.000 -0.131 0.000 0.818 80 A HN 0.134 nan 8.150 nan 0.000 0.443 81 N N -0.193 118.476 118.700 -0.052 0.000 2.036 81 N HA -0.136 4.600 4.740 -0.006 0.000 0.195 81 N C 1.807 177.306 175.510 -0.017 0.000 1.037 81 N CA 2.102 55.130 53.050 -0.036 0.000 0.855 81 N CB -0.821 37.650 38.487 -0.026 0.000 1.033 81 N HN 0.504 nan 8.380 nan 0.000 0.423 82 T N 2.121 116.672 114.554 -0.006 0.000 2.720 82 T HA -0.061 4.286 4.350 -0.006 0.000 0.268 82 T C 2.150 176.870 174.700 0.034 0.000 1.037 82 T CA 0.764 62.869 62.100 0.009 0.000 1.144 82 T CB -0.265 68.610 68.868 0.012 0.000 0.864 82 T HN 0.167 nan 8.240 nan 0.000 0.444 83 L N 0.611 121.865 121.223 0.051 0.000 2.131 83 L HA -0.067 4.269 4.340 -0.006 0.000 0.210 83 L C 2.589 179.573 176.870 0.191 0.000 1.092 83 L CA 0.743 55.679 54.840 0.160 0.000 0.759 83 L CB -0.537 41.574 42.059 0.086 0.000 0.903 83 L HN 0.162 nan 8.230 nan 0.000 0.435 84 V N -1.003 118.930 119.914 0.033 0.000 2.379 84 V HA -0.196 3.921 4.120 -0.006 0.000 0.245 84 V C 2.312 178.440 176.094 0.057 0.000 1.044 84 V CA 1.281 63.593 62.300 0.020 0.000 1.036 84 V CB -0.391 31.405 31.823 -0.046 0.000 0.664 84 V HN 0.453 nan 8.190 nan 0.000 0.453 85 Q N -0.908 118.911 119.800 0.033 0.000 2.389 85 Q HA 0.173 4.509 4.340 -0.006 0.000 0.204 85 Q C 0.987 176.995 176.000 0.013 0.000 0.944 85 Q CA 0.167 55.982 55.803 0.019 0.000 0.908 85 Q CB -0.241 28.500 28.738 0.004 0.000 1.002 85 Q HN 0.534 nan 8.270 nan 0.000 0.493 86 M N 2.072 121.675 119.600 0.006 0.000 2.290 86 M HA -0.090 4.386 4.480 -0.006 0.000 0.356 86 M C 1.459 177.734 176.300 -0.041 0.000 1.448 86 M CA 0.382 55.644 55.300 -0.064 0.000 0.993 86 M CB 0.468 32.936 32.600 -0.221 0.000 1.934 86 M HN 0.070 nan 8.290 nan 0.000 0.461 87 K N 1.952 122.329 120.400 -0.038 0.000 2.152 87 K HA -0.224 4.092 4.320 -0.006 0.000 0.206 87 K C 1.145 177.740 176.600 -0.009 0.000 1.048 87 K CA 1.540 57.819 56.287 -0.012 0.000 0.933 87 K CB -0.141 32.352 32.500 -0.011 0.000 0.721 87 K HN 0.593 nan 8.250 nan 0.000 0.447 88 Q N 0.514 120.277 119.800 -0.062 0.000 2.364 88 Q HA -0.060 4.277 4.340 -0.006 0.000 0.209 88 Q C 0.713 176.756 176.000 0.072 0.000 0.977 88 Q CA 1.308 57.084 55.803 -0.045 0.000 0.885 88 Q CB -0.103 28.567 28.738 -0.113 0.000 0.941 88 Q HN 0.660 nan 8.270 nan 0.000 0.464 89 H N -1.404 117.679 119.070 0.022 0.000 2.542 89 H HA 0.164 4.716 4.556 -0.006 0.000 0.283 89 H C 1.511 176.860 175.328 0.034 0.000 1.059 89 H CA 0.174 56.243 56.048 0.035 0.000 1.162 89 H CB 0.663 30.495 29.762 0.116 0.000 1.539 89 H HN 0.279 nan 8.280 nan 0.000 0.543 90 S N 0.475 116.253 115.700 0.130 0.000 2.400 90 S HA -0.186 4.280 4.470 -0.006 0.000 0.232 90 S C 2.071 176.717 174.600 0.076 0.000 1.025 90 S CA 1.389 59.640 58.200 0.084 0.000 0.993 90 S CB -0.218 63.014 63.200 0.053 0.000 0.808 90 S HN 0.404 nan 8.310 nan 0.000 0.478 91 S N 0.725 116.475 115.700 0.085 0.000 2.556 91 S HA 0.398 4.864 4.470 -0.006 0.000 0.216 91 S C 0.527 175.188 174.600 0.101 0.000 0.970 91 S CA -0.663 57.597 58.200 0.100 0.000 0.912 91 S CB -0.553 62.730 63.200 0.137 0.000 0.790 91 S HN 0.455 nan 8.310 nan 0.000 0.504 92 L N 2.643 123.890 121.223 0.039 0.000 2.453 92 L HA 0.429 4.766 4.340 -0.006 0.000 0.261 92 L C 0.868 177.773 176.870 0.057 0.000 1.179 92 L CA -0.345 54.477 54.840 -0.030 0.000 0.813 92 L CB 0.712 42.729 42.059 -0.069 0.000 1.110 92 L HN 0.307 nan 8.230 nan 0.000 0.466 93 T N -4.128 110.462 114.554 0.062 0.000 2.926 93 T HA 0.238 4.585 4.350 -0.006 0.000 0.289 93 T C 0.952 175.739 174.700 0.145 0.000 1.054 93 T CA -0.075 62.073 62.100 0.079 0.000 1.015 93 T CB 1.596 70.500 68.868 0.060 0.000 1.167 93 T HN 0.738 nan 8.240 nan 0.000 0.526 94 T N -1.888 112.717 114.554 0.085 0.000 2.881 94 T HA 0.043 4.389 4.350 -0.006 0.000 0.270 94 T C 2.278 177.072 174.700 0.157 0.000 1.068 94 T CA 1.352 63.509 62.100 0.094 0.000 1.131 94 T CB -1.232 67.620 68.868 -0.026 0.000 0.871 94 T HN 0.889 nan 8.240 nan 0.000 0.479 95 G N 1.783 110.640 108.800 0.095 0.000 2.442 95 G HA2 -0.265 3.692 3.960 -0.006 0.000 0.219 95 G HA3 -0.265 3.692 3.960 -0.006 0.000 0.219 95 G C 1.502 176.437 174.900 0.059 0.000 1.141 95 G CA 0.961 46.101 45.100 0.066 0.000 0.763 95 G HN 0.657 nan 8.290 nan 0.000 0.554 96 N N 0.042 118.770 118.700 0.046 0.000 2.104 96 N HA -0.088 4.648 4.740 -0.006 0.000 0.190 96 N C 1.862 177.295 175.510 -0.129 0.000 1.024 96 N CA 1.357 54.362 53.050 -0.075 0.000 0.853 96 N CB -0.314 37.986 38.487 -0.312 0.000 1.008 96 N HN 0.405 nan 8.380 nan 0.000 0.424 97 F N 1.127 121.041 119.950 -0.061 0.000 2.163 97 F HA -0.088 4.437 4.527 -0.003 0.000 0.297 97 F C 2.415 178.310 175.800 0.159 0.000 1.094 97 F CA 0.972 58.972 58.000 0.001 0.000 1.290 97 F CB -0.381 38.626 39.000 0.012 0.000 1.017 97 F HN 0.136 nan 8.300 nan 0.000 0.483 98 E N 0.885 121.260 120.200 0.292 0.000 2.058 98 E HA -0.242 4.105 4.350 -0.006 0.000 0.194 98 E C 1.848 178.591 176.600 0.239 0.000 0.997 98 E CA 1.613 58.159 56.400 0.243 0.000 0.801 98 E CB -0.603 29.177 29.700 0.132 0.000 0.746 98 E HN 0.325 nan 8.360 nan 0.000 0.450 99 K N 0.125 120.611 120.400 0.142 0.000 2.097 99 K HA -0.112 4.205 4.320 -0.006 0.000 0.206 99 K C 2.193 178.997 176.600 0.340 0.000 1.049 99 K CA 1.158 57.550 56.287 0.174 0.000 0.933 99 K CB -0.276 32.155 32.500 -0.116 0.000 0.717 99 K HN 0.105 nan 8.250 nan 0.000 0.442 100 L N 0.602 121.832 121.223 0.013 0.000 2.012 100 L HA -0.167 4.169 4.340 -0.006 0.000 0.210 100 L C 1.870 178.644 176.870 -0.160 0.000 1.073 100 L CA 1.786 56.390 54.840 -0.394 0.000 0.748 100 L CB -0.517 41.030 42.059 -0.853 0.000 0.891 100 L HN 0.027 nan 8.230 nan 0.000 0.431 101 F N -1.464 118.540 119.950 0.091 0.000 2.259 101 F HA -0.113 4.412 4.527 -0.005 0.000 0.298 101 F C 2.359 178.278 175.800 0.199 0.000 1.088 101 F CA 1.295 59.394 58.000 0.165 0.000 1.358 101 F CB -0.837 38.267 39.000 0.172 0.000 1.040 101 F HN -0.116 nan 8.300 nan 0.000 0.505 102 V N 0.039 120.175 119.914 0.370 0.000 2.287 102 V HA -0.344 3.773 4.120 -0.006 0.000 0.248 102 V C 2.582 178.847 176.094 0.285 0.000 1.053 102 V CA 1.954 64.448 62.300 0.323 0.000 1.027 102 V CB -1.332 30.703 31.823 0.355 0.000 0.646 102 V HN 0.363 nan 8.190 nan 0.000 0.447 103 A N -0.330 122.678 122.820 0.314 0.000 1.930 103 A HA -0.158 4.159 4.320 -0.006 0.000 0.217 103 A C 2.138 179.838 177.584 0.193 0.000 1.175 103 A CA 1.889 54.075 52.037 0.249 0.000 0.627 103 A CB -0.543 18.659 19.000 0.336 0.000 0.815 103 A HN 0.445 nan 8.150 nan 0.000 0.443 104 L N 0.080 121.392 121.223 0.148 0.000 2.017 104 L HA -0.098 4.239 4.340 -0.006 0.000 0.208 104 L C 2.347 179.286 176.870 0.114 0.000 1.073 104 L CA 2.001 56.883 54.840 0.070 0.000 0.745 104 L CB -0.835 41.218 42.059 -0.011 0.000 0.894 104 L HN 0.144 nan 8.230 nan 0.000 0.432 105 V N -0.076 119.958 119.914 0.201 0.000 2.343 105 V HA -0.281 3.835 4.120 -0.006 0.000 0.247 105 V C 2.640 178.829 176.094 0.159 0.000 1.051 105 V CA 1.938 64.362 62.300 0.206 0.000 1.036 105 V CB -0.630 31.352 31.823 0.265 0.000 0.654 105 V HN 0.596 nan 8.190 nan 0.000 0.451 106 E N -0.716 119.580 120.200 0.161 0.000 2.077 106 E HA -0.288 4.059 4.350 -0.006 0.000 0.193 106 E C 2.179 178.847 176.600 0.113 0.000 0.989 106 E CA 1.764 58.239 56.400 0.125 0.000 0.800 106 E CB -0.266 29.501 29.700 0.112 0.000 0.746 106 E HN 0.717 nan 8.360 nan 0.000 0.452 107 Y N 0.757 121.063 120.300 0.010 0.000 2.128 107 Y HA -0.260 4.287 4.550 -0.006 0.000 0.284 107 Y C 2.206 178.087 175.900 -0.031 0.000 1.154 107 Y CA 2.152 60.242 58.100 -0.016 0.000 1.149 107 Y CB -0.141 38.290 38.460 -0.047 0.000 0.976 107 Y HN 0.041 nan 8.280 nan 0.000 0.505 108 M N -0.349 119.275 119.600 0.039 0.000 2.117 108 M HA -0.240 4.236 4.480 -0.006 0.000 0.262 108 M C 2.277 178.636 176.300 0.098 0.000 1.065 108 M CA 1.836 57.098 55.300 -0.064 0.000 1.114 108 M CB -0.326 32.152 32.600 -0.204 0.000 1.361 108 M HN 0.193 nan 8.290 nan 0.000 0.408 109 R N -0.033 120.517 120.500 0.083 0.000 2.096 109 R HA -0.067 4.270 4.340 -0.006 0.000 0.235 109 R C 2.178 178.501 176.300 0.039 0.000 1.127 109 R CA 1.451 57.603 56.100 0.087 0.000 0.968 109 R CB -0.395 29.957 30.300 0.086 0.000 0.861 109 R HN 0.363 nan 8.270 nan 0.000 0.440 110 A N 0.429 123.236 122.820 -0.022 0.000 2.119 110 A HA 0.012 4.329 4.320 -0.006 0.000 0.216 110 A C 1.215 178.740 177.584 -0.099 0.000 1.152 110 A CA 0.176 52.177 52.037 -0.061 0.000 0.708 110 A CB 0.017 18.968 19.000 -0.083 0.000 0.805 110 A HN 0.214 nan 8.150 nan 0.000 0.460 111 S N -1.044 114.583 115.700 -0.120 0.000 2.608 111 S HA 0.396 4.863 4.470 -0.006 0.000 0.261 111 S C 1.244 175.850 174.600 0.011 0.000 1.314 111 S CA 0.078 58.226 58.200 -0.087 0.000 0.992 111 S CB 1.015 64.227 63.200 0.020 0.000 0.935 111 S HN 0.489 nan 8.310 nan 0.000 0.564 112 G N 0.806 109.612 108.800 0.011 0.000 3.181 112 G HA2 0.162 4.119 3.960 -0.006 0.000 0.219 112 G HA3 0.162 4.119 3.960 -0.006 0.000 0.219 112 G C 0.246 175.134 174.900 -0.020 0.000 1.182 112 G CA -0.042 45.059 45.100 0.002 0.000 0.791 112 G HN 0.591 nan 8.290 nan 0.000 0.537 113 Q N 0.617 120.397 119.800 -0.033 0.000 2.214 113 Q HA 0.443 4.780 4.340 -0.006 0.000 0.251 113 Q C 0.742 176.606 176.000 -0.227 0.000 0.936 113 Q CA -0.498 55.155 55.803 -0.250 0.000 0.894 113 Q CB 1.408 29.739 28.738 -0.678 0.000 1.252 113 Q HN 0.067 nan 8.270 nan 0.000 0.448 114 S N 2.395 117.941 115.700 -0.257 0.000 3.122 114 S HA 0.261 4.728 4.470 -0.006 0.000 0.249 114 S C -0.352 174.203 174.600 -0.076 0.000 1.334 114 S CA -0.494 57.640 58.200 -0.109 0.000 1.251 114 S CB -0.849 62.306 63.200 -0.074 0.000 1.034 114 S HN 0.386 nan 8.310 nan 0.000 0.478 115 F N 2.035 122.030 119.950 0.075 0.000 2.506 115 F HA 0.203 4.727 4.527 -0.006 0.000 0.351 115 F C 1.157 177.069 175.800 0.187 0.000 1.136 115 F CA -0.688 57.386 58.000 0.123 0.000 1.298 115 F CB 0.310 39.360 39.000 0.082 0.000 1.145 115 F HN 0.219 nan 8.300 nan 0.000 0.593 116 D N 1.291 121.994 120.400 0.505 0.000 2.563 116 D HA 0.116 4.753 4.640 -0.006 0.000 0.222 116 D C 0.849 177.452 176.300 0.506 0.000 1.145 116 D CA 0.152 54.390 54.000 0.397 0.000 1.001 116 D CB 0.234 41.226 40.800 0.321 0.000 1.049 116 D HN 0.420 nan 8.370 nan 0.000 0.515 117 S N 1.920 117.867 115.700 0.413 0.000 2.383 117 S HA -0.238 4.229 4.470 -0.006 0.000 0.229 117 S C 1.647 176.454 174.600 0.346 0.000 1.030 117 S CA 0.974 59.408 58.200 0.390 0.000 1.002 117 S CB -0.052 63.304 63.200 0.261 0.000 0.829 117 S HN 0.460 nan 8.310 nan 0.000 0.467 118 Q N 2.153 122.097 119.800 0.241 0.000 2.124 118 Q HA -0.104 4.233 4.340 -0.006 0.000 0.202 118 Q C 2.210 178.287 176.000 0.129 0.000 0.977 118 Q CA 2.062 57.963 55.803 0.163 0.000 0.850 118 Q CB -0.643 28.159 28.738 0.107 0.000 0.901 118 Q HN 0.631 nan 8.270 nan 0.000 0.429 119 S N -1.494 114.276 115.700 0.116 0.000 2.383 119 S HA -0.146 4.321 4.470 -0.006 0.000 0.227 119 S C 1.726 176.268 174.600 -0.096 0.000 1.026 119 S CA 0.904 59.057 58.200 -0.079 0.000 0.981 119 S CB -0.991 62.119 63.200 -0.149 0.000 0.818 119 S HN 0.570 nan 8.310 nan 0.000 0.472 120 W N 2.196 123.667 121.300 0.286 0.000 2.402 120 W HA 0.066 4.724 4.660 -0.003 0.000 0.286 120 W C 2.503 179.203 176.519 0.302 0.000 1.221 120 W CA 0.708 58.296 57.345 0.405 0.000 1.257 120 W CB -0.444 29.247 29.460 0.385 0.000 1.120 120 W HN 0.333 nan 8.180 nan 0.000 0.551 121 D N 0.310 120.931 120.400 0.369 0.000 2.084 121 D HA -0.198 4.439 4.640 -0.006 0.000 0.194 121 D C 2.146 178.491 176.300 0.074 0.000 0.990 121 D CA 1.362 55.497 54.000 0.224 0.000 0.826 121 D CB -0.216 40.691 40.800 0.178 0.000 0.971 121 D HN 0.079 nan 8.370 nan 0.000 0.453 122 R N -0.907 119.605 120.500 0.020 0.000 2.083 122 R HA -0.177 4.160 4.340 -0.006 0.000 0.237 122 R C 2.497 178.714 176.300 -0.138 0.000 1.137 122 R CA 1.269 57.324 56.100 -0.074 0.000 0.951 122 R CB -0.667 29.568 30.300 -0.109 0.000 0.851 122 R HN 0.189 nan 8.270 nan 0.000 0.434 123 F N 0.745 120.497 119.950 -0.330 0.000 2.095 123 F HA -0.085 4.438 4.527 -0.008 0.000 0.298 123 F C 1.998 177.509 175.800 -0.481 0.000 1.104 123 F CA 1.979 59.740 58.000 -0.398 0.000 1.232 123 F CB -0.881 37.878 39.000 -0.401 0.000 0.987 123 F HN 0.111 nan 8.300 nan 0.000 0.475 124 G N 0.059 108.450 108.800 -0.682 0.000 2.418 124 G HA2 -0.277 3.679 3.960 -0.006 0.000 0.217 124 G HA3 -0.277 3.679 3.960 -0.006 0.000 0.217 124 G C 1.747 176.261 174.900 -0.644 0.000 1.158 124 G CA 0.952 45.277 45.100 -1.292 0.000 0.771 124 G HN 0.377 nan 8.290 nan 0.000 0.545 125 K N 0.338 120.538 120.400 -0.335 0.000 2.097 125 K HA -0.041 4.276 4.320 -0.006 0.000 0.205 125 K C 2.352 178.800 176.600 -0.253 0.000 1.050 125 K CA 1.105 57.265 56.287 -0.213 0.000 0.938 125 K CB -0.102 32.329 32.500 -0.115 0.000 0.718 125 K HN 0.130 nan 8.250 nan 0.000 0.442 126 N N 1.102 119.620 118.700 -0.304 0.000 2.188 126 N HA -0.141 4.595 4.740 -0.006 0.000 0.184 126 N C 1.705 177.002 175.510 -0.355 0.000 1.018 126 N CA 0.779 53.659 53.050 -0.284 0.000 0.858 126 N CB -0.221 38.113 38.487 -0.255 0.000 0.989 126 N HN 0.050 nan 8.380 nan 0.000 0.426 127 L N 0.932 121.825 121.223 -0.551 0.000 2.046 127 L HA -0.049 4.288 4.340 -0.006 0.000 0.208 127 L C 2.030 178.674 176.870 -0.377 0.000 1.077 127 L CA 1.162 55.683 54.840 -0.532 0.000 0.747 127 L CB -0.607 40.997 42.059 -0.758 0.000 0.896 127 L HN -0.120 nan 8.230 nan 0.000 0.432 128 V N -0.786 118.933 119.914 -0.325 0.000 2.287 128 V HA -0.327 3.790 4.120 -0.006 0.000 0.248 128 V C 2.602 178.581 176.094 -0.191 0.000 1.053 128 V CA 1.991 64.160 62.300 -0.219 0.000 1.027 128 V CB -0.813 30.932 31.823 -0.130 0.000 0.646 128 V HN 0.529 nan 8.190 nan 0.000 0.447 129 S N 0.080 115.673 115.700 -0.178 0.000 2.359 129 S HA -0.224 4.243 4.470 -0.006 0.000 0.224 129 S C 2.179 176.692 174.600 -0.145 0.000 1.035 129 S CA 1.573 59.689 58.200 -0.141 0.000 1.018 129 S CB -0.540 62.583 63.200 -0.129 0.000 0.876 129 S HN 0.682 nan 8.310 nan 0.000 0.448 130 A N 1.181 123.895 122.820 -0.176 0.000 1.930 130 A HA 0.052 4.369 4.320 -0.006 0.000 0.217 130 A C 2.116 179.598 177.584 -0.170 0.000 1.175 130 A CA 0.994 52.935 52.037 -0.160 0.000 0.627 130 A CB -0.654 18.244 19.000 -0.171 0.000 0.815 130 A HN 0.446 nan 8.150 nan 0.000 0.443 131 L N -0.489 120.597 121.223 -0.228 0.000 2.046 131 L HA -0.175 4.162 4.340 -0.006 0.000 0.208 131 L C 2.872 179.637 176.870 -0.175 0.000 1.077 131 L CA 1.478 56.164 54.840 -0.256 0.000 0.747 131 L CB -0.546 41.259 42.059 -0.424 0.000 0.896 131 L HN 0.313 nan 8.230 nan 0.000 0.432 132 S N -0.763 114.848 115.700 -0.148 0.000 2.359 132 S HA -0.237 4.230 4.470 -0.006 0.000 0.224 132 S C 2.210 176.760 174.600 -0.082 0.000 1.035 132 S CA 1.768 59.909 58.200 -0.100 0.000 1.018 132 S CB -0.314 62.835 63.200 -0.085 0.000 0.876 132 S HN 0.399 nan 8.310 nan 0.000 0.448 133 S N 1.016 116.664 115.700 -0.086 0.000 2.399 133 S HA -0.016 4.451 4.470 -0.006 0.000 0.231 133 S C 1.702 176.264 174.600 -0.064 0.000 1.022 133 S CA 1.040 59.198 58.200 -0.070 0.000 0.983 133 S CB -0.286 62.871 63.200 -0.072 0.000 0.803 133 S HN 0.536 nan 8.310 nan 0.000 0.480 134 A N -0.637 122.137 122.820 -0.077 0.000 2.251 134 A HA 0.524 4.840 4.320 -0.006 0.000 0.209 134 A C 1.552 179.102 177.584 -0.056 0.000 1.187 134 A CA 0.850 52.848 52.037 -0.066 0.000 0.823 134 A CB -0.660 18.294 19.000 -0.078 0.000 0.846 134 A HN 1.194 nan 8.150 nan 0.000 0.486 135 G N -1.640 107.125 108.800 -0.057 0.000 2.192 135 G HA2 -0.204 3.753 3.960 -0.006 0.000 0.193 135 G HA3 -0.204 3.753 3.960 -0.006 0.000 0.193 135 G C 0.244 175.120 174.900 -0.040 0.000 0.999 135 G CA 0.066 45.141 45.100 -0.041 0.000 0.659 135 G HN 0.507 nan 8.290 nan 0.000 0.503 136 M N 1.585 121.149 119.600 -0.061 0.000 2.239 136 M HA 0.433 4.910 4.480 -0.006 0.000 0.348 136 M C 0.905 177.182 176.300 -0.038 0.000 1.239 136 M CA 0.198 55.465 55.300 -0.054 0.000 1.114 136 M CB 0.531 33.067 32.600 -0.106 0.000 1.641 136 M HN 0.207 nan 8.290 nan 0.000 0.453 137 K N 0.000 120.392 120.400 -0.013 0.000 2.780 137 K HA 0.000 4.317 4.320 -0.006 0.000 0.191 137 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 137 K CB 0.000 32.505 32.500 0.008 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543