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 2qfn_1_A DATA FIRST_RESID 1 DATA SEQUENCE GFKQDIATIR GDLRTYAQDI FLAFLNKYPD ERRYFKNYVG KSDQELKSMA DATA SEQUENCE KFGDHTEKVF NLMMEVADRA TDSVPLASDA 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 3.943 3.960 -0.028 0.000 0.244 1 G C 0.000 175.018 174.900 0.197 0.000 0.946 1 G CA 0.000 45.182 45.100 0.137 0.000 0.502 2 F N 1.147 121.102 119.950 0.008 0.000 2.091 2 F HA -0.037 4.472 4.527 -0.031 0.000 0.299 2 F C 2.728 178.527 175.800 -0.003 0.000 1.103 2 F CA 2.458 60.410 58.000 -0.080 0.000 1.228 2 F CB 0.181 38.988 39.000 -0.322 0.000 0.984 2 F HN 0.240 nan 8.300 nan 0.000 0.477 3 K N 0.032 120.469 120.400 0.062 0.000 2.032 3 K HA -0.246 4.057 4.320 -0.028 0.000 0.209 3 K C 2.052 178.639 176.600 -0.022 0.000 1.048 3 K CA 1.668 57.943 56.287 -0.021 0.000 0.927 3 K CB -0.851 31.670 32.500 0.035 0.000 0.712 3 K HN 0.353 nan 8.250 nan 0.000 0.441 4 Q N 1.778 121.590 119.800 0.020 0.000 2.124 4 Q HA -0.155 4.168 4.340 -0.028 0.000 0.202 4 Q C 1.271 177.281 176.000 0.017 0.000 0.977 4 Q CA 1.824 57.634 55.803 0.012 0.000 0.850 4 Q CB -0.217 28.528 28.738 0.011 0.000 0.901 4 Q HN 0.197 nan 8.270 nan 0.000 0.429 5 D N -0.078 120.377 120.400 0.091 0.000 2.149 5 D HA -0.158 4.465 4.640 -0.028 0.000 0.198 5 D C 1.843 178.212 176.300 0.114 0.000 0.990 5 D CA 1.400 55.521 54.000 0.201 0.000 0.839 5 D CB -0.229 40.941 40.800 0.616 0.000 0.948 5 D HN 0.409 nan 8.370 nan 0.000 0.460 6 I N 1.050 121.647 120.570 0.045 0.000 2.226 6 I HA -0.262 3.891 4.170 -0.028 0.000 0.245 6 I C 2.453 178.569 176.117 -0.002 0.000 1.100 6 I CA 1.081 62.382 61.300 0.002 0.000 1.374 6 I CB -0.226 37.720 38.000 -0.090 0.000 1.057 6 I HN -0.063 nan 8.210 nan 0.000 0.413 7 A N 0.309 123.125 122.820 -0.008 0.000 1.930 7 A HA -0.173 4.130 4.320 -0.028 0.000 0.217 7 A C 2.386 179.968 177.584 -0.003 0.000 1.175 7 A CA 2.246 54.281 52.037 -0.002 0.000 0.627 7 A CB -1.013 17.984 19.000 -0.005 0.000 0.815 7 A HN 0.367 nan 8.150 nan 0.000 0.443 8 T N 0.495 115.029 114.554 -0.033 0.000 2.652 8 T HA -0.136 4.197 4.350 -0.028 0.000 0.267 8 T C 1.809 176.475 174.700 -0.058 0.000 1.039 8 T CA 1.699 63.759 62.100 -0.066 0.000 1.153 8 T CB -0.414 68.332 68.868 -0.203 0.000 0.863 8 T HN 0.431 nan 8.240 nan 0.000 0.428 9 I N 0.434 120.924 120.570 -0.132 0.000 2.202 9 I HA -0.139 4.015 4.170 -0.028 0.000 0.242 9 I C 2.827 178.990 176.117 0.077 0.000 1.091 9 I CA 1.252 62.475 61.300 -0.128 0.000 1.368 9 I CB -0.343 37.559 38.000 -0.163 0.000 1.058 9 I HN 0.112 nan 8.210 nan 0.000 0.410 10 R N 0.717 121.245 120.500 0.047 0.000 2.105 10 R HA -0.139 4.184 4.340 -0.028 0.000 0.239 10 R C 2.394 178.736 176.300 0.070 0.000 1.135 10 R CA 1.452 57.587 56.100 0.058 0.000 0.967 10 R CB -0.734 29.588 30.300 0.038 0.000 0.861 10 R HN 0.476 nan 8.270 nan 0.000 0.442 11 G N 0.374 109.221 108.800 0.079 0.000 2.442 11 G HA2 -0.241 3.702 3.960 -0.028 0.000 0.219 11 G HA3 -0.241 3.702 3.960 -0.028 0.000 0.219 11 G C 0.579 175.532 174.900 0.089 0.000 1.141 11 G CA 0.877 46.022 45.100 0.075 0.000 0.763 11 G HN 0.228 nan 8.290 nan 0.000 0.554 12 D N -0.936 119.559 120.400 0.158 0.000 2.861 12 D HA 0.230 4.853 4.640 -0.028 0.000 0.357 12 D C 1.539 177.906 176.300 0.111 0.000 1.250 12 D CA -0.504 53.556 54.000 0.098 0.000 0.802 12 D CB 0.080 40.900 40.800 0.034 0.000 1.141 12 D HN 0.060 nan 8.370 nan 0.000 0.489 13 L N 0.708 121.980 121.223 0.080 0.000 2.012 13 L HA -0.139 4.184 4.340 -0.028 0.000 0.210 13 L C 2.353 179.191 176.870 -0.053 0.000 1.073 13 L CA 1.269 56.137 54.840 0.046 0.000 0.748 13 L CB 0.037 42.116 42.059 0.033 0.000 0.891 13 L HN 0.115 nan 8.230 nan 0.000 0.431 14 R N -0.692 119.766 120.500 -0.070 0.000 2.096 14 R HA -0.167 4.156 4.340 -0.028 0.000 0.240 14 R C 2.156 178.358 176.300 -0.163 0.000 1.139 14 R CA 2.205 58.235 56.100 -0.117 0.000 0.952 14 R CB -1.213 29.039 30.300 -0.080 0.000 0.854 14 R HN 0.438 nan 8.270 nan 0.000 0.436 15 T N 0.287 114.738 114.554 -0.172 0.000 2.737 15 T HA -0.129 4.204 4.350 -0.028 0.000 0.265 15 T C 1.756 176.265 174.700 -0.317 0.000 1.038 15 T CA 1.419 63.372 62.100 -0.245 0.000 1.144 15 T CB -0.397 68.279 68.868 -0.320 0.000 0.866 15 T HN 0.221 nan 8.240 nan 0.000 0.434 16 Y N 1.545 121.726 120.300 -0.199 0.000 2.200 16 Y HA 0.082 4.614 4.550 -0.028 0.000 0.290 16 Y C 2.762 178.251 175.900 -0.684 0.000 1.137 16 Y CA 0.418 58.319 58.100 -0.332 0.000 1.163 16 Y CB -1.033 37.297 38.460 -0.217 0.000 0.988 16 Y HN 0.185 nan 8.280 nan 0.000 0.518 17 A N -0.017 122.426 122.820 -0.627 0.000 1.883 17 A HA -0.284 4.019 4.320 -0.028 0.000 0.217 17 A C 2.124 179.228 177.584 -0.800 0.000 1.186 17 A CA 2.089 53.374 52.037 -1.252 0.000 0.624 17 A CB -0.757 17.815 19.000 -0.715 0.000 0.822 17 A HN 0.555 nan 8.150 nan 0.000 0.444 18 Q N -0.838 118.706 119.800 -0.426 0.000 2.079 18 Q HA -0.165 4.158 4.340 -0.028 0.000 0.200 18 Q C 1.668 177.614 176.000 -0.089 0.000 0.974 18 Q CA 1.362 57.059 55.803 -0.177 0.000 0.840 18 Q CB -0.231 28.497 28.738 -0.016 0.000 0.898 18 Q HN 0.592 nan 8.270 nan 0.000 0.430 19 D N 0.734 121.004 120.400 -0.216 0.000 2.092 19 D HA -0.148 4.475 4.640 -0.028 0.000 0.193 19 D C 1.790 177.877 176.300 -0.356 0.000 0.994 19 D CA 1.131 54.997 54.000 -0.224 0.000 0.828 19 D CB -0.125 40.509 40.800 -0.278 0.000 0.963 19 D HN 0.201 nan 8.370 nan 0.000 0.450 20 I N -0.284 119.932 120.570 -0.591 0.000 2.252 20 I HA -0.204 3.949 4.170 -0.028 0.000 0.245 20 I C 2.141 178.225 176.117 -0.054 0.000 1.102 20 I CA 0.457 61.462 61.300 -0.491 0.000 1.385 20 I CB -0.192 37.498 38.000 -0.517 0.000 1.064 20 I HN -0.077 nan 8.210 nan 0.000 0.414 21 F N 1.737 121.609 119.950 -0.131 0.000 2.126 21 F HA -0.213 4.295 4.527 -0.032 0.000 0.299 21 F C 2.188 178.081 175.800 0.156 0.000 1.096 21 F CA 1.690 59.757 58.000 0.112 0.000 1.255 21 F CB -0.263 38.760 39.000 0.039 0.000 0.997 21 F HN -0.112 nan 8.300 nan 0.000 0.479 22 L N -0.344 120.928 121.223 0.081 0.000 2.093 22 L HA -0.178 4.145 4.340 -0.028 0.000 0.208 22 L C 2.795 179.627 176.870 -0.064 0.000 1.085 22 L CA 1.047 55.875 54.840 -0.020 0.000 0.755 22 L CB -1.230 40.858 42.059 0.048 0.000 0.904 22 L HN 0.225 nan 8.230 nan 0.000 0.435 23 A N 0.226 123.037 122.820 -0.015 0.000 1.883 23 A HA -0.295 4.008 4.320 -0.028 0.000 0.217 23 A C 2.182 179.787 177.584 0.036 0.000 1.186 23 A CA 1.860 53.912 52.037 0.025 0.000 0.624 23 A CB -0.889 18.159 19.000 0.079 0.000 0.822 23 A HN 0.429 nan 8.150 nan 0.000 0.444 24 F N 0.748 120.636 119.950 -0.104 0.000 2.069 24 F HA -0.160 4.351 4.527 -0.026 0.000 0.298 24 F C 1.876 177.633 175.800 -0.072 0.000 1.113 24 F CA 1.869 59.834 58.000 -0.058 0.000 1.214 24 F CB -0.472 38.463 39.000 -0.109 0.000 0.978 24 F HN 0.139 nan 8.300 nan 0.000 0.474 25 L N 0.179 121.078 121.223 -0.541 0.000 2.141 25 L HA -0.207 4.116 4.340 -0.028 0.000 0.209 25 L C 2.108 178.801 176.870 -0.295 0.000 1.094 25 L CA 1.118 55.628 54.840 -0.550 0.000 0.763 25 L CB -0.845 40.944 42.059 -0.450 0.000 0.908 25 L HN 0.215 nan 8.230 nan 0.000 0.437 26 N N 0.204 118.778 118.700 -0.209 0.000 2.250 26 N HA -0.151 4.572 4.740 -0.028 0.000 0.181 26 N C 1.755 177.159 175.510 -0.177 0.000 1.017 26 N CA 0.950 53.910 53.050 -0.150 0.000 0.866 26 N CB -0.033 38.393 38.487 -0.102 0.000 0.985 26 N HN 0.306 nan 8.380 nan 0.000 0.429 27 K N -0.271 119.989 120.400 -0.233 0.000 2.103 27 K HA -0.058 4.246 4.320 -0.028 0.000 0.204 27 K C -0.264 175.974 176.600 -0.604 0.000 1.052 27 K CA 0.961 56.998 56.287 -0.416 0.000 0.945 27 K CB 0.136 32.342 32.500 -0.490 0.000 0.722 27 K HN 0.095 nan 8.250 nan 0.000 0.443 28 Y N 0.471 120.675 120.300 -0.159 0.000 2.658 28 Y HA 0.271 4.807 4.550 -0.023 0.000 0.362 28 Y C -2.057 173.717 175.900 -0.211 0.000 1.017 28 Y CA -2.650 55.352 58.100 -0.163 0.000 1.134 28 Y CB 1.344 39.700 38.460 -0.172 0.000 1.144 28 Y HN 0.113 nan 8.280 nan 0.000 0.655 29 P HA -0.185 nan 4.420 nan 0.000 0.219 29 P C 0.968 178.259 177.300 -0.016 0.000 1.146 29 P CA 1.472 64.540 63.100 -0.054 0.000 0.808 29 P CB 0.577 32.251 31.700 -0.043 0.000 0.779 30 D N -0.565 119.848 120.400 0.021 0.000 2.310 30 D HA -0.123 4.500 4.640 -0.028 0.000 0.212 30 D C 1.810 178.145 176.300 0.057 0.000 0.965 30 D CA 0.648 54.664 54.000 0.028 0.000 0.879 30 D CB -0.152 40.674 40.800 0.043 0.000 0.921 30 D HN 0.065 nan 8.370 nan 0.000 0.510 31 E N -0.130 120.110 120.200 0.066 0.000 2.274 31 E HA -0.119 4.214 4.350 -0.028 0.000 0.194 31 E C 1.895 178.685 176.600 0.316 0.000 0.996 31 E CA 0.177 56.697 56.400 0.200 0.000 0.840 31 E CB -0.074 29.559 29.700 -0.111 0.000 0.772 31 E HN 0.368 nan 8.360 nan 0.000 0.491 32 R N 1.191 121.787 120.500 0.160 0.000 2.152 32 R HA -0.071 4.252 4.340 -0.028 0.000 0.232 32 R C 2.105 178.551 176.300 0.243 0.000 1.117 32 R CA 0.806 57.067 56.100 0.269 0.000 0.981 32 R CB 0.031 30.407 30.300 0.127 0.000 0.870 32 R HN 0.022 nan 8.270 nan 0.000 0.451 33 R N -0.852 119.672 120.500 0.040 0.000 2.170 33 R HA -0.195 4.129 4.340 -0.028 0.000 0.242 33 R C 1.541 177.711 176.300 -0.216 0.000 1.145 33 R CA 1.667 57.688 56.100 -0.131 0.000 0.984 33 R CB -0.266 29.860 30.300 -0.291 0.000 0.869 33 R HN 0.359 nan 8.270 nan 0.000 0.455 34 Y N -1.212 119.026 120.300 -0.103 0.000 2.509 34 Y HA -0.039 4.498 4.550 -0.021 0.000 0.293 34 Y C 0.296 175.834 175.900 -0.605 0.000 1.133 34 Y CA 0.521 58.388 58.100 -0.389 0.000 1.283 34 Y CB 0.265 38.374 38.460 -0.584 0.000 1.001 34 Y HN -0.099 nan 8.280 nan 0.000 0.555 35 F N 0.552 120.547 119.950 0.075 0.000 2.449 35 F HA 0.281 4.791 4.527 -0.028 0.000 0.344 35 F C 1.136 176.809 175.800 -0.212 0.000 1.180 35 F CA -1.239 56.664 58.000 -0.163 0.000 1.209 35 F CB 0.339 39.253 39.000 -0.144 0.000 1.440 35 F HN -0.080 nan 8.300 nan 0.000 0.526 36 K N -0.218 120.146 120.400 -0.060 0.000 2.209 36 K HA -0.212 4.091 4.320 -0.028 0.000 0.204 36 K C 1.435 178.027 176.600 -0.013 0.000 1.048 36 K CA 1.612 57.881 56.287 -0.029 0.000 0.940 36 K CB -0.111 32.363 32.500 -0.044 0.000 0.729 36 K HN 0.515 nan 8.250 nan 0.000 0.451 37 N N -0.144 118.508 118.700 -0.080 0.000 2.512 37 N HA -0.120 4.603 4.740 -0.028 0.000 0.183 37 N C 0.379 176.015 175.510 0.211 0.000 1.073 37 N CA 0.596 53.651 53.050 0.010 0.000 0.911 37 N CB 0.151 38.624 38.487 -0.023 0.000 0.964 37 N HN 0.277 nan 8.380 nan 0.000 0.447 38 Y N 0.348 120.734 120.300 0.143 0.000 2.462 38 Y HA 0.284 4.817 4.550 -0.028 0.000 0.261 38 Y C 0.760 176.697 175.900 0.063 0.000 1.146 38 Y CA -0.887 57.280 58.100 0.111 0.000 1.283 38 Y CB -0.464 38.110 38.460 0.190 0.000 1.090 38 Y HN -0.223 nan 8.280 nan 0.000 0.526 39 V N 1.003 121.031 119.914 0.189 0.000 2.599 39 V HA 0.273 4.376 4.120 -0.028 0.000 0.300 39 V C 1.295 177.430 176.094 0.069 0.000 1.034 39 V CA 1.098 63.460 62.300 0.103 0.000 1.115 39 V CB 0.232 32.092 31.823 0.062 0.000 0.934 39 V HN 0.696 nan 8.190 nan 0.000 0.485 40 G N 3.727 112.550 108.800 0.040 0.000 2.147 40 G HA2 -0.196 3.747 3.960 -0.028 0.000 0.244 40 G HA3 -0.196 3.747 3.960 -0.028 0.000 0.244 40 G C 0.009 174.911 174.900 0.003 0.000 1.005 40 G CA -0.082 45.028 45.100 0.016 0.000 0.713 40 G HN 0.553 nan 8.290 nan 0.000 0.515 41 K N 0.888 121.286 120.400 -0.003 0.000 2.345 41 K HA 0.591 4.894 4.320 -0.028 0.000 0.255 41 K C 0.662 177.211 176.600 -0.085 0.000 0.934 41 K CA -0.014 56.246 56.287 -0.045 0.000 0.801 41 K CB 1.926 34.393 32.500 -0.054 0.000 1.137 41 K HN 0.508 nan 8.250 nan 0.000 0.424 42 S N 0.956 116.600 115.700 -0.094 0.000 2.617 42 S HA 0.086 4.539 4.470 -0.028 0.000 0.259 42 S C 0.670 175.169 174.600 -0.168 0.000 1.301 42 S CA -0.171 57.966 58.200 -0.106 0.000 0.984 42 S CB 0.646 63.797 63.200 -0.081 0.000 0.954 42 S HN 0.439 nan 8.310 nan 0.000 0.572 43 D N 0.460 120.769 120.400 -0.152 0.000 2.116 43 D HA -0.122 4.501 4.640 -0.028 0.000 0.193 43 D C 1.910 178.084 176.300 -0.210 0.000 0.998 43 D CA 1.656 55.543 54.000 -0.188 0.000 0.836 43 D CB -0.423 40.313 40.800 -0.107 0.000 0.951 43 D HN 0.652 nan 8.370 nan 0.000 0.449 44 Q N 0.680 120.396 119.800 -0.140 0.000 2.123 44 Q HA -0.081 4.242 4.340 -0.028 0.000 0.199 44 Q C 1.750 177.669 176.000 -0.136 0.000 0.966 44 Q CA 1.252 56.986 55.803 -0.115 0.000 0.845 44 Q CB -0.057 28.636 28.738 -0.074 0.000 0.907 44 Q HN 0.350 nan 8.270 nan 0.000 0.439 45 E N -0.375 119.738 120.200 -0.145 0.000 2.077 45 E HA -0.170 4.163 4.350 -0.028 0.000 0.193 45 E C 1.927 178.401 176.600 -0.209 0.000 0.989 45 E CA 1.232 57.550 56.400 -0.137 0.000 0.800 45 E CB -0.156 29.480 29.700 -0.106 0.000 0.746 45 E HN 0.331 nan 8.360 nan 0.000 0.452 46 L N 0.814 121.805 121.223 -0.388 0.000 2.083 46 L HA -0.195 4.128 4.340 -0.028 0.000 0.209 46 L C 2.142 178.673 176.870 -0.564 0.000 1.083 46 L CA 1.181 55.587 54.840 -0.722 0.000 0.752 46 L CB -0.245 40.900 42.059 -1.523 0.000 0.899 46 L HN 0.011 nan 8.230 nan 0.000 0.433 47 K N -0.271 119.917 120.400 -0.353 0.000 2.515 47 K HA -0.071 4.232 4.320 -0.028 0.000 0.196 47 K C 1.623 178.225 176.600 0.003 0.000 1.038 47 K CA 1.167 57.421 56.287 -0.054 0.000 0.967 47 K CB -0.021 32.456 32.500 -0.037 0.000 0.780 47 K HN 0.357 nan 8.250 nan 0.000 0.483 48 S N -0.630 115.050 115.700 -0.033 0.000 2.578 48 S HA 0.242 4.695 4.470 -0.028 0.000 0.231 48 S C 0.367 174.981 174.600 0.022 0.000 0.994 48 S CA -0.568 57.632 58.200 -0.001 0.000 0.956 48 S CB 0.090 63.280 63.200 -0.016 0.000 0.870 48 S HN 0.013 nan 8.310 nan 0.000 0.494 49 M N 1.838 121.462 119.600 0.040 0.000 2.113 49 M HA 0.530 4.993 4.480 -0.028 0.000 0.352 49 M C 1.314 177.698 176.300 0.139 0.000 1.170 49 M CA -0.444 54.908 55.300 0.087 0.000 1.053 49 M CB 1.613 34.273 32.600 0.100 0.000 1.601 49 M HN 0.264 nan 8.290 nan 0.000 0.459 50 A N 3.283 126.168 122.820 0.108 0.000 1.908 50 A HA -0.186 4.117 4.320 -0.028 0.000 0.218 50 A C 2.066 179.724 177.584 0.124 0.000 1.181 50 A CA 1.952 54.047 52.037 0.097 0.000 0.627 50 A CB -0.325 18.718 19.000 0.071 0.000 0.818 50 A HN 0.847 nan 8.150 nan 0.000 0.445 51 K N -1.337 119.163 120.400 0.166 0.000 2.097 51 K HA -0.108 4.195 4.320 -0.028 0.000 0.206 51 K C 1.603 178.365 176.600 0.270 0.000 1.049 51 K CA 1.500 57.911 56.287 0.206 0.000 0.933 51 K CB -0.445 32.195 32.500 0.233 0.000 0.717 51 K HN 0.434 nan 8.250 nan 0.000 0.442 52 F N 0.296 120.319 119.950 0.122 0.000 2.075 52 F HA -0.059 4.452 4.527 -0.027 0.000 0.297 52 F C 1.955 177.723 175.800 -0.052 0.000 1.113 52 F CA 2.107 60.076 58.000 -0.052 0.000 1.218 52 F CB -0.882 37.951 39.000 -0.279 0.000 0.984 52 F HN 0.096 nan 8.300 nan 0.000 0.472 53 G N -0.619 108.184 108.800 0.005 0.000 2.446 53 G HA2 -0.372 3.571 3.960 -0.028 0.000 0.217 53 G HA3 -0.372 3.571 3.960 -0.028 0.000 0.217 53 G C 1.268 176.091 174.900 -0.128 0.000 1.168 53 G CA 1.175 46.211 45.100 -0.107 0.000 0.771 53 G HN 0.461 nan 8.290 nan 0.000 0.551 54 D N -0.498 119.883 120.400 -0.031 0.000 2.097 54 D HA -0.165 4.458 4.640 -0.028 0.000 0.195 54 D C 2.085 178.361 176.300 -0.040 0.000 0.989 54 D CA 1.429 55.420 54.000 -0.015 0.000 0.827 54 D CB -0.268 40.555 40.800 0.038 0.000 0.966 54 D HN 0.460 nan 8.370 nan 0.000 0.456 55 H N -0.738 118.266 119.070 -0.109 0.000 2.290 55 H HA -0.119 4.419 4.556 -0.031 0.000 0.298 55 H C 2.080 177.261 175.328 -0.245 0.000 1.087 55 H CA 3.215 59.187 56.048 -0.126 0.000 1.291 55 H CB -0.704 29.021 29.762 -0.061 0.000 1.369 55 H HN 0.228 nan 8.280 nan 0.000 0.492 56 T N -1.612 112.639 114.554 -0.506 0.000 2.746 56 T HA -0.214 4.119 4.350 -0.028 0.000 0.267 56 T C 1.937 176.491 174.700 -0.244 0.000 1.039 56 T CA 1.507 63.287 62.100 -0.534 0.000 1.142 56 T CB -0.476 67.947 68.868 -0.743 0.000 0.866 56 T HN 0.618 nan 8.240 nan 0.000 0.444 57 E N 1.469 121.541 120.200 -0.213 0.000 2.058 57 E HA -0.207 4.126 4.350 -0.028 0.000 0.194 57 E C 2.274 178.837 176.600 -0.060 0.000 0.997 57 E CA 1.196 57.535 56.400 -0.102 0.000 0.801 57 E CB -0.115 29.535 29.700 -0.084 0.000 0.746 57 E HN 0.559 nan 8.360 nan 0.000 0.450 58 K N 0.036 120.373 120.400 -0.105 0.000 2.057 58 K HA -0.103 4.200 4.320 -0.028 0.000 0.206 58 K C 2.224 178.765 176.600 -0.099 0.000 1.050 58 K CA 1.297 57.534 56.287 -0.083 0.000 0.935 58 K CB -0.030 32.425 32.500 -0.075 0.000 0.715 58 K HN 0.061 nan 8.250 nan 0.000 0.439 59 V N 0.822 120.615 119.914 -0.201 0.000 2.261 59 V HA -0.235 3.868 4.120 -0.028 0.000 0.246 59 V C 1.976 177.970 176.094 -0.166 0.000 1.047 59 V CA 1.820 63.991 62.300 -0.215 0.000 1.015 59 V CB -0.479 31.123 31.823 -0.368 0.000 0.642 59 V HN 0.184 nan 8.190 nan 0.000 0.446 60 F N 0.064 119.920 119.950 -0.157 0.000 2.367 60 F HA -0.037 4.478 4.527 -0.020 0.000 0.298 60 F C 2.424 178.200 175.800 -0.041 0.000 1.094 60 F CA 0.956 58.900 58.000 -0.094 0.000 1.409 60 F CB -0.346 38.580 39.000 -0.124 0.000 1.064 60 F HN 0.151 nan 8.300 nan 0.000 0.528 61 N N 0.519 119.277 118.700 0.096 0.000 2.084 61 N HA -0.180 4.543 4.740 -0.028 0.000 0.190 61 N C 1.968 177.506 175.510 0.046 0.000 1.030 61 N CA 1.180 54.265 53.050 0.059 0.000 0.849 61 N CB -0.606 37.901 38.487 0.033 0.000 1.012 61 N HN 0.208 nan 8.380 nan 0.000 0.423 62 L N 1.529 122.767 121.223 0.025 0.000 2.042 62 L HA -0.056 4.267 4.340 -0.028 0.000 0.210 62 L C 2.349 179.263 176.870 0.074 0.000 1.076 62 L CA 1.439 56.304 54.840 0.042 0.000 0.749 62 L CB -0.721 41.359 42.059 0.036 0.000 0.893 62 L HN 0.177 nan 8.230 nan 0.000 0.432 63 M N -1.834 117.787 119.600 0.035 0.000 2.149 63 M HA -0.247 4.217 4.480 -0.028 0.000 0.261 63 M C 1.967 178.376 176.300 0.182 0.000 1.064 63 M CA 1.720 57.087 55.300 0.112 0.000 1.102 63 M CB -0.012 32.534 32.600 -0.089 0.000 1.369 63 M HN 0.290 nan 8.290 nan 0.000 0.408 64 M N 0.101 119.771 119.600 0.117 0.000 2.229 64 M HA -0.129 4.334 4.480 -0.028 0.000 0.264 64 M C 1.839 178.186 176.300 0.078 0.000 1.063 64 M CA 1.370 56.731 55.300 0.103 0.000 1.114 64 M CB -1.419 31.231 32.600 0.082 0.000 1.387 64 M HN 0.239 nan 8.290 nan 0.000 0.420 65 E N 0.179 120.429 120.200 0.083 0.000 2.051 65 E HA -0.112 4.221 4.350 -0.028 0.000 0.192 65 E C 2.322 178.983 176.600 0.102 0.000 0.991 65 E CA 1.170 57.615 56.400 0.075 0.000 0.799 65 E CB -0.493 29.247 29.700 0.067 0.000 0.748 65 E HN 0.310 nan 8.360 nan 0.000 0.449 66 V N 1.716 121.723 119.914 0.155 0.000 2.343 66 V HA -0.249 3.854 4.120 -0.028 0.000 0.247 66 V C 2.485 178.737 176.094 0.264 0.000 1.051 66 V CA 1.793 64.228 62.300 0.225 0.000 1.036 66 V CB -0.930 31.075 31.823 0.302 0.000 0.654 66 V HN 0.243 nan 8.190 nan 0.000 0.451 67 A N -0.184 122.747 122.820 0.184 0.000 1.883 67 A HA -0.299 4.004 4.320 -0.028 0.000 0.217 67 A C 2.093 179.689 177.584 0.020 0.000 1.186 67 A CA 2.204 54.179 52.037 -0.103 0.000 0.624 67 A CB -0.696 18.103 19.000 -0.335 0.000 0.822 67 A HN 0.524 nan 8.150 nan 0.000 0.444 68 D N -0.867 119.545 120.400 0.021 0.000 2.178 68 D HA -0.063 4.560 4.640 -0.028 0.000 0.202 68 D C 2.124 178.458 176.300 0.056 0.000 0.974 68 D CA 0.817 54.833 54.000 0.027 0.000 0.841 68 D CB -0.145 40.666 40.800 0.019 0.000 0.953 68 D HN 0.415 nan 8.370 nan 0.000 0.478 69 R N -0.024 120.521 120.500 0.074 0.000 2.240 69 R HA 0.254 4.577 4.340 -0.028 0.000 0.203 69 R C 0.852 177.196 176.300 0.073 0.000 1.011 69 R CA 0.081 56.221 56.100 0.066 0.000 1.007 69 R CB 0.198 30.538 30.300 0.067 0.000 0.911 69 R HN 0.017 nan 8.270 nan 0.000 0.468 70 A N 1.062 123.947 122.820 0.109 0.000 2.448 70 A HA 0.167 4.470 4.320 -0.028 0.000 0.239 70 A C -0.060 177.544 177.584 0.033 0.000 1.080 70 A CA 0.418 52.512 52.037 0.096 0.000 0.779 70 A CB 0.437 19.540 19.000 0.171 0.000 1.026 70 A HN 0.060 nan 8.150 nan 0.000 0.499 71 T N 1.556 116.106 114.554 -0.007 0.000 2.792 71 T HA 0.466 4.800 4.350 -0.028 0.000 0.280 71 T C -0.770 173.878 174.700 -0.088 0.000 0.990 71 T CA 0.032 62.111 62.100 -0.035 0.000 0.960 71 T CB 0.829 69.681 68.868 -0.025 0.000 0.939 71 T HN 0.695 nan 8.240 nan 0.000 0.439 72 D N 1.946 122.274 120.400 -0.120 0.000 2.701 72 D HA -0.169 4.454 4.640 -0.028 0.000 0.235 72 D C 0.640 176.772 176.300 -0.281 0.000 1.155 72 D CA 1.338 55.231 54.000 -0.179 0.000 0.649 72 D CB -1.485 39.245 40.800 -0.117 0.000 1.050 72 D HN 0.744 nan 8.370 nan 0.000 0.425 73 S N -3.141 112.298 115.700 -0.436 0.000 3.382 73 S HA -0.223 4.230 4.470 -0.028 0.000 0.293 73 S C 0.330 174.853 174.600 -0.128 0.000 1.262 73 S CA 0.815 58.702 58.200 -0.521 0.000 0.969 73 S CB -0.761 61.987 63.200 -0.752 0.000 1.136 73 S HN 0.371 nan 8.310 nan 0.000 0.635 74 V N 3.251 123.108 119.914 -0.094 0.000 2.350 74 V HA 0.405 4.508 4.120 -0.028 0.000 0.276 74 V C -1.548 174.545 176.094 -0.002 0.000 1.028 74 V CA -1.681 60.579 62.300 -0.067 0.000 0.860 74 V CB 1.200 32.975 31.823 -0.080 0.000 0.990 74 V HN 0.099 nan 8.190 nan 0.000 0.453 75 P HA 0.294 nan 4.420 nan 0.000 0.276 75 P C -0.387 176.912 177.300 -0.002 0.000 1.244 75 P CA -0.491 62.640 63.100 0.053 0.000 0.801 75 P CB 1.236 32.918 31.700 -0.029 0.000 1.006 76 L N 1.224 122.460 121.223 0.023 0.000 2.426 76 L HA 0.104 4.427 4.340 -0.028 0.000 0.271 76 L C 2.057 178.915 176.870 -0.020 0.000 1.169 76 L CA -0.305 54.536 54.840 0.002 0.000 0.836 76 L CB 0.263 42.333 42.059 0.017 0.000 1.112 76 L HN 0.458 nan 8.230 nan 0.000 0.465 77 A N 1.979 124.782 122.820 -0.028 0.000 1.908 77 A HA -0.210 4.093 4.320 -0.028 0.000 0.218 77 A C 2.319 179.885 177.584 -0.030 0.000 1.181 77 A CA 2.137 54.151 52.037 -0.038 0.000 0.627 77 A CB -0.714 18.265 19.000 -0.035 0.000 0.818 77 A HN 0.907 nan 8.150 nan 0.000 0.445 78 S N -0.040 115.651 115.700 -0.015 0.000 2.399 78 S HA -0.183 4.270 4.470 -0.028 0.000 0.231 78 S C 1.435 176.034 174.600 -0.001 0.000 1.022 78 S CA 1.408 59.604 58.200 -0.007 0.000 0.983 78 S CB -0.468 62.733 63.200 0.000 0.000 0.803 78 S HN 0.536 nan 8.310 nan 0.000 0.480 79 D N 2.278 122.682 120.400 0.006 0.000 2.123 79 D HA 0.125 4.748 4.640 -0.028 0.000 0.200 79 D C 2.322 178.623 176.300 0.001 0.000 0.976 79 D CA 1.333 55.346 54.000 0.021 0.000 0.831 79 D CB -0.656 40.174 40.800 0.049 0.000 0.974 79 D HN 0.511 nan 8.370 nan 0.000 0.469 80 A N 1.081 123.878 122.820 -0.038 0.000 1.908 80 A HA -0.246 4.057 4.320 -0.028 0.000 0.218 80 A C 2.059 179.603 177.584 -0.067 0.000 1.181 80 A CA 1.834 53.820 52.037 -0.085 0.000 0.627 80 A CB -0.690 18.238 19.000 -0.119 0.000 0.818 80 A HN 0.159 nan 8.150 nan 0.000 0.445 81 N N -0.480 118.195 118.700 -0.042 0.000 2.120 81 N HA -0.110 4.613 4.740 -0.028 0.000 0.188 81 N C 1.713 177.219 175.510 -0.008 0.000 1.024 81 N CA 2.085 55.118 53.050 -0.029 0.000 0.852 81 N CB -0.571 37.903 38.487 -0.022 0.000 1.003 81 N HN 0.409 nan 8.380 nan 0.000 0.424 82 T N 1.041 115.598 114.554 0.006 0.000 2.665 82 T HA -0.117 4.216 4.350 -0.028 0.000 0.268 82 T C 1.902 176.633 174.700 0.052 0.000 1.035 82 T CA 1.248 63.363 62.100 0.024 0.000 1.151 82 T CB -0.363 68.524 68.868 0.031 0.000 0.862 82 T HN 0.192 nan 8.240 nan 0.000 0.438 83 L N 0.594 121.861 121.223 0.073 0.000 2.083 83 L HA -0.077 4.246 4.340 -0.028 0.000 0.209 83 L C 2.609 179.601 176.870 0.203 0.000 1.083 83 L CA 0.803 55.753 54.840 0.183 0.000 0.752 83 L CB -0.578 41.547 42.059 0.111 0.000 0.899 83 L HN 0.164 nan 8.230 nan 0.000 0.433 84 V N -1.062 118.876 119.914 0.040 0.000 2.453 84 V HA -0.190 3.913 4.120 -0.028 0.000 0.247 84 V C 2.315 178.443 176.094 0.057 0.000 1.048 84 V CA 1.286 63.597 62.300 0.018 0.000 1.049 84 V CB -0.387 31.407 31.823 -0.050 0.000 0.672 84 V HN 0.448 nan 8.190 nan 0.000 0.457 85 Q N -0.875 118.947 119.800 0.036 0.000 2.432 85 Q HA 0.173 4.496 4.340 -0.028 0.000 0.205 85 Q C 0.951 176.958 176.000 0.013 0.000 0.945 85 Q CA 0.183 55.999 55.803 0.021 0.000 0.924 85 Q CB -0.115 28.627 28.738 0.007 0.000 1.016 85 Q HN 0.537 nan 8.270 nan 0.000 0.503 86 M N 1.200 120.803 119.600 0.005 0.000 2.284 86 M HA -0.055 4.408 4.480 -0.028 0.000 0.351 86 M C 1.389 177.655 176.300 -0.056 0.000 1.443 86 M CA 0.454 55.710 55.300 -0.072 0.000 1.031 86 M CB 0.495 32.951 32.600 -0.241 0.000 1.893 86 M HN -0.072 nan 8.290 nan 0.000 0.456 87 K N 2.237 122.609 120.400 -0.046 0.000 2.113 87 K HA -0.245 4.058 4.320 -0.028 0.000 0.208 87 K C 1.552 178.143 176.600 -0.015 0.000 1.047 87 K CA 1.809 58.085 56.287 -0.017 0.000 0.928 87 K CB -0.036 32.456 32.500 -0.014 0.000 0.716 87 K HN 0.666 nan 8.250 nan 0.000 0.446 88 Q N -0.593 119.163 119.800 -0.073 0.000 2.364 88 Q HA -0.105 4.218 4.340 -0.028 0.000 0.209 88 Q C 0.725 176.771 176.000 0.077 0.000 0.977 88 Q CA 1.199 56.974 55.803 -0.046 0.000 0.885 88 Q CB -0.020 28.659 28.738 -0.098 0.000 0.941 88 Q HN 0.559 nan 8.270 nan 0.000 0.464 89 H N -1.413 117.691 119.070 0.056 0.000 2.594 89 H HA 0.166 4.692 4.556 -0.050 0.000 0.279 89 H C 1.644 177.007 175.328 0.060 0.000 1.042 89 H CA 0.191 56.284 56.048 0.075 0.000 1.177 89 H CB 0.641 30.499 29.762 0.160 0.000 1.524 89 H HN 0.268 nan 8.280 nan 0.000 0.537 90 S N 0.695 116.479 115.700 0.142 0.000 2.400 90 S HA -0.193 4.260 4.470 -0.028 0.000 0.232 90 S C 2.065 176.717 174.600 0.087 0.000 1.025 90 S CA 1.409 59.664 58.200 0.092 0.000 0.993 90 S CB -0.274 62.961 63.200 0.059 0.000 0.808 90 S HN 0.412 nan 8.310 nan 0.000 0.478 91 S N 0.700 116.459 115.700 0.099 0.000 2.575 91 S HA 0.402 4.855 4.470 -0.028 0.000 0.215 91 S C 0.426 175.087 174.600 0.101 0.000 0.966 91 S CA -0.684 57.581 58.200 0.109 0.000 0.911 91 S CB -0.569 62.722 63.200 0.152 0.000 0.780 91 S HN 0.486 nan 8.310 nan 0.000 0.514 92 L N 2.465 123.730 121.223 0.071 0.000 2.379 92 L HA 0.532 4.855 4.340 -0.028 0.000 0.269 92 L C 0.609 177.526 176.870 0.079 0.000 1.084 92 L CA -0.631 54.231 54.840 0.038 0.000 0.802 92 L CB 1.371 43.464 42.059 0.057 0.000 1.175 92 L HN 0.237 nan 8.230 nan 0.000 0.448 93 T N -4.083 110.519 114.554 0.080 0.000 2.940 93 T HA 0.221 4.554 4.350 -0.028 0.000 0.288 93 T C 1.026 175.801 174.700 0.124 0.000 1.045 93 T CA -0.078 62.065 62.100 0.072 0.000 1.018 93 T CB 1.581 70.481 68.868 0.055 0.000 1.151 93 T HN 0.741 nan 8.240 nan 0.000 0.529 94 T N -1.910 112.676 114.554 0.053 0.000 2.929 94 T HA 0.013 4.346 4.350 -0.028 0.000 0.271 94 T C 2.250 177.029 174.700 0.131 0.000 1.085 94 T CA 1.292 63.425 62.100 0.056 0.000 1.125 94 T CB -1.204 67.637 68.868 -0.045 0.000 0.874 94 T HN 0.867 nan 8.240 nan 0.000 0.494 95 G N 1.813 110.664 108.800 0.086 0.000 2.442 95 G HA2 -0.263 3.680 3.960 -0.028 0.000 0.219 95 G HA3 -0.263 3.680 3.960 -0.028 0.000 0.219 95 G C 1.507 176.436 174.900 0.048 0.000 1.141 95 G CA 0.944 46.077 45.100 0.055 0.000 0.763 95 G HN 0.641 nan 8.290 nan 0.000 0.554 96 N N 0.062 118.801 118.700 0.066 0.000 2.104 96 N HA -0.084 4.639 4.740 -0.028 0.000 0.190 96 N C 1.859 177.302 175.510 -0.111 0.000 1.024 96 N CA 1.357 54.387 53.050 -0.034 0.000 0.853 96 N CB -0.318 38.061 38.487 -0.180 0.000 1.008 96 N HN 0.409 nan 8.380 nan 0.000 0.424 97 F N 0.628 120.538 119.950 -0.066 0.000 2.163 97 F HA -0.035 4.496 4.527 0.007 0.000 0.297 97 F C 2.513 178.372 175.800 0.099 0.000 1.094 97 F CA 0.687 58.679 58.000 -0.012 0.000 1.290 97 F CB -0.127 38.866 39.000 -0.011 0.000 1.017 97 F HN -0.036 nan 8.300 nan 0.000 0.483 98 E N 1.104 121.433 120.200 0.216 0.000 2.077 98 E HA -0.176 4.157 4.350 -0.028 0.000 0.193 98 E C 1.922 178.598 176.600 0.126 0.000 0.989 98 E CA 1.435 57.937 56.400 0.169 0.000 0.800 98 E CB -0.179 29.575 29.700 0.091 0.000 0.746 98 E HN 0.241 nan 8.360 nan 0.000 0.452 99 K N -0.195 120.194 120.400 -0.019 0.000 2.009 99 K HA -0.188 4.115 4.320 -0.028 0.000 0.210 99 K C 2.152 178.849 176.600 0.161 0.000 1.049 99 K CA 1.434 57.614 56.287 -0.178 0.000 0.929 99 K CB -0.439 31.766 32.500 -0.490 0.000 0.714 99 K HN 0.124 nan 8.250 nan 0.000 0.440 100 L N 0.608 121.749 121.223 -0.136 0.000 2.013 100 L HA -0.191 4.132 4.340 -0.028 0.000 0.212 100 L C 1.953 178.668 176.870 -0.259 0.000 1.073 100 L CA 1.795 56.279 54.840 -0.593 0.000 0.753 100 L CB -0.500 40.919 42.059 -1.067 0.000 0.890 100 L HN 0.079 nan 8.230 nan 0.000 0.432 101 F N -1.767 118.189 119.950 0.011 0.000 2.259 101 F HA -0.111 4.395 4.527 -0.034 0.000 0.298 101 F C 2.294 178.194 175.800 0.167 0.000 1.088 101 F CA 1.155 59.223 58.000 0.114 0.000 1.358 101 F CB -0.625 38.457 39.000 0.137 0.000 1.040 101 F HN -0.112 nan 8.300 nan 0.000 0.505 102 V N 0.006 120.119 119.914 0.332 0.000 2.295 102 V HA -0.331 3.772 4.120 -0.028 0.000 0.246 102 V C 2.596 178.864 176.094 0.289 0.000 1.049 102 V CA 1.883 64.371 62.300 0.312 0.000 1.024 102 V CB -1.309 30.727 31.823 0.354 0.000 0.648 102 V HN 0.354 nan 8.190 nan 0.000 0.447 103 A N -0.337 122.688 122.820 0.342 0.000 1.908 103 A HA -0.226 4.077 4.320 -0.028 0.000 0.218 103 A C 2.261 179.949 177.584 0.173 0.000 1.181 103 A CA 2.225 54.420 52.037 0.264 0.000 0.627 103 A CB -0.611 18.611 19.000 0.371 0.000 0.818 103 A HN 0.519 nan 8.150 nan 0.000 0.445 104 L N -0.237 121.048 121.223 0.103 0.000 2.012 104 L HA -0.155 4.168 4.340 -0.028 0.000 0.210 104 L C 2.381 179.302 176.870 0.085 0.000 1.073 104 L CA 1.815 56.670 54.840 0.026 0.000 0.748 104 L CB -0.252 41.745 42.059 -0.103 0.000 0.891 104 L HN 0.201 nan 8.230 nan 0.000 0.431 105 V N 0.094 120.111 119.914 0.172 0.000 2.343 105 V HA -0.306 3.797 4.120 -0.028 0.000 0.247 105 V C 2.508 178.681 176.094 0.131 0.000 1.051 105 V CA 2.154 64.562 62.300 0.180 0.000 1.036 105 V CB -0.658 31.315 31.823 0.250 0.000 0.654 105 V HN 0.598 nan 8.190 nan 0.000 0.451 106 E N -0.570 119.715 120.200 0.141 0.000 2.085 106 E HA -0.301 4.032 4.350 -0.028 0.000 0.194 106 E C 2.198 178.851 176.600 0.088 0.000 0.994 106 E CA 1.855 58.319 56.400 0.106 0.000 0.801 106 E CB -0.314 29.449 29.700 0.104 0.000 0.743 106 E HN 0.703 nan 8.360 nan 0.000 0.453 107 Y N 0.850 121.142 120.300 -0.013 0.000 2.128 107 Y HA -0.258 4.275 4.550 -0.027 0.000 0.284 107 Y C 2.208 178.063 175.900 -0.075 0.000 1.154 107 Y CA 2.294 60.368 58.100 -0.044 0.000 1.149 107 Y CB -0.200 38.215 38.460 -0.074 0.000 0.976 107 Y HN 0.046 nan 8.280 nan 0.000 0.505 108 M N -0.298 119.251 119.600 -0.085 0.000 2.117 108 M HA -0.232 4.231 4.480 -0.028 0.000 0.262 108 M C 2.262 178.551 176.300 -0.020 0.000 1.065 108 M CA 1.820 56.968 55.300 -0.253 0.000 1.114 108 M CB -0.346 32.015 32.600 -0.398 0.000 1.361 108 M HN 0.193 nan 8.290 nan 0.000 0.408 109 R N 0.108 120.617 120.500 0.016 0.000 2.096 109 R HA -0.074 4.249 4.340 -0.028 0.000 0.235 109 R C 2.213 178.517 176.300 0.007 0.000 1.127 109 R CA 1.496 57.626 56.100 0.050 0.000 0.968 109 R CB -0.464 29.873 30.300 0.063 0.000 0.861 109 R HN 0.371 nan 8.270 nan 0.000 0.440 110 A N 0.594 123.380 122.820 -0.057 0.000 2.119 110 A HA 0.002 4.306 4.320 -0.028 0.000 0.216 110 A C 1.196 178.707 177.584 -0.121 0.000 1.152 110 A CA 0.142 52.130 52.037 -0.082 0.000 0.708 110 A CB 0.005 18.951 19.000 -0.089 0.000 0.805 110 A HN 0.194 nan 8.150 nan 0.000 0.460 111 S N -0.875 114.722 115.700 -0.172 0.000 2.579 111 S HA 0.351 4.804 4.470 -0.028 0.000 0.275 111 S C 1.463 176.062 174.600 -0.001 0.000 1.345 111 S CA 0.093 58.223 58.200 -0.117 0.000 1.031 111 S CB 1.072 64.274 63.200 0.003 0.000 0.892 111 S HN 0.476 nan 8.310 nan 0.000 0.529 112 G N 1.697 110.499 108.800 0.003 0.000 2.572 112 G HA2 0.002 3.945 3.960 -0.028 0.000 0.216 112 G HA3 0.002 3.945 3.960 -0.028 0.000 0.216 112 G C 0.527 175.430 174.900 0.005 0.000 1.133 112 G CA 0.219 45.323 45.100 0.008 0.000 0.791 112 G HN 0.671 nan 8.290 nan 0.000 0.538 113 Q N 1.067 120.879 119.800 0.021 0.000 2.314 113 Q HA 0.460 4.783 4.340 -0.028 0.000 0.258 113 Q C 0.034 175.903 176.000 -0.219 0.000 0.954 113 Q CA -0.211 55.525 55.803 -0.111 0.000 0.890 113 Q CB 0.878 29.543 28.738 -0.121 0.000 1.210 113 Q HN 0.030 nan 8.270 nan 0.000 0.410 114 S N 3.584 119.124 115.700 -0.266 0.000 2.549 114 S HA 0.412 4.865 4.470 -0.028 0.000 0.283 114 S C -0.975 173.360 174.600 -0.442 0.000 1.320 114 S CA 0.082 58.163 58.200 -0.198 0.000 1.058 114 S CB -0.051 63.075 63.200 -0.123 0.000 0.882 114 S HN 0.489 nan 8.310 nan 0.000 0.498 115 F N 0.737 120.720 119.950 0.055 0.000 2.631 115 F HA 0.246 4.757 4.527 -0.027 0.000 0.308 115 F C -0.016 175.887 175.800 0.172 0.000 1.097 115 F CA -1.026 57.034 58.000 0.101 0.000 0.952 115 F CB 1.476 40.512 39.000 0.060 0.000 1.307 115 F HN 0.329 nan 8.300 nan 0.000 0.450 116 D N 1.041 121.742 120.400 0.501 0.000 2.619 116 D HA 0.170 4.793 4.640 -0.028 0.000 0.224 116 D C 0.812 177.421 176.300 0.514 0.000 1.133 116 D CA 0.346 54.588 54.000 0.404 0.000 1.017 116 D CB 0.497 41.501 40.800 0.340 0.000 1.077 116 D HN 0.420 nan 8.370 nan 0.000 0.503 117 S N 1.692 117.644 115.700 0.419 0.000 2.370 117 S HA -0.275 4.178 4.470 -0.028 0.000 0.226 117 S C 1.988 176.799 174.600 0.351 0.000 1.033 117 S CA 1.311 59.748 58.200 0.394 0.000 1.011 117 S CB -0.137 63.214 63.200 0.252 0.000 0.852 117 S HN 0.716 nan 8.310 nan 0.000 0.457 118 Q N 1.017 120.963 119.800 0.242 0.000 2.112 118 Q HA -0.146 4.177 4.340 -0.028 0.000 0.206 118 Q C 2.128 178.212 176.000 0.141 0.000 0.987 118 Q CA 1.928 57.830 55.803 0.165 0.000 0.858 118 Q CB -0.659 28.145 28.738 0.110 0.000 0.905 118 Q HN 0.441 nan 8.270 nan 0.000 0.420 119 S N -0.171 115.610 115.700 0.136 0.000 2.383 119 S HA -0.099 4.354 4.470 -0.028 0.000 0.227 119 S C 1.293 175.858 174.600 -0.058 0.000 1.026 119 S CA 0.932 59.108 58.200 -0.040 0.000 0.981 119 S CB -0.356 62.803 63.200 -0.069 0.000 0.818 119 S HN 0.638 nan 8.310 nan 0.000 0.472 120 W N 1.701 123.183 121.300 0.303 0.000 2.436 120 W HA 0.055 4.696 4.660 -0.032 0.000 0.284 120 W C 2.428 179.136 176.519 0.315 0.000 1.225 120 W CA 0.573 58.164 57.345 0.410 0.000 1.271 120 W CB -0.409 29.276 29.460 0.375 0.000 1.114 120 W HN 0.318 nan 8.180 nan 0.000 0.559 121 D N 0.442 121.072 120.400 0.383 0.000 2.097 121 D HA -0.189 4.434 4.640 -0.028 0.000 0.195 121 D C 2.172 178.535 176.300 0.105 0.000 0.989 121 D CA 1.242 55.388 54.000 0.244 0.000 0.827 121 D CB 0.012 40.922 40.800 0.185 0.000 0.966 121 D HN -0.077 nan 8.370 nan 0.000 0.456 122 R N 0.025 120.556 120.500 0.050 0.000 2.083 122 R HA -0.118 4.205 4.340 -0.028 0.000 0.237 122 R C 2.395 178.633 176.300 -0.102 0.000 1.137 122 R CA 1.224 57.296 56.100 -0.048 0.000 0.951 122 R CB -1.505 28.743 30.300 -0.087 0.000 0.851 122 R HN 0.290 nan 8.270 nan 0.000 0.434 123 F N -0.049 119.735 119.950 -0.278 0.000 2.095 123 F HA -0.102 4.413 4.527 -0.021 0.000 0.298 123 F C 2.006 177.558 175.800 -0.413 0.000 1.104 123 F CA 1.978 59.768 58.000 -0.350 0.000 1.232 123 F CB -0.677 38.127 39.000 -0.327 0.000 0.987 123 F HN 0.187 nan 8.300 nan 0.000 0.475 124 G N 0.438 108.929 108.800 -0.515 0.000 2.440 124 G HA2 -0.315 3.629 3.960 -0.028 0.000 0.218 124 G HA3 -0.315 3.629 3.960 -0.028 0.000 0.218 124 G C 1.753 176.338 174.900 -0.525 0.000 1.154 124 G CA 0.923 45.452 45.100 -0.952 0.000 0.767 124 G HN 0.305 nan 8.290 nan 0.000 0.552 125 K N 0.679 120.912 120.400 -0.277 0.000 2.026 125 K HA -0.117 4.186 4.320 -0.028 0.000 0.208 125 K C 2.258 178.712 176.600 -0.242 0.000 1.048 125 K CA 1.397 57.571 56.287 -0.189 0.000 0.929 125 K CB -0.350 32.086 32.500 -0.105 0.000 0.713 125 K HN 0.162 nan 8.250 nan 0.000 0.439 126 N N 1.460 119.987 118.700 -0.288 0.000 2.166 126 N HA -0.169 4.554 4.740 -0.028 0.000 0.186 126 N C 1.764 177.058 175.510 -0.360 0.000 1.019 126 N CA 0.756 53.637 53.050 -0.282 0.000 0.856 126 N CB -0.351 37.986 38.487 -0.249 0.000 0.993 126 N HN 0.157 nan 8.380 nan 0.000 0.426 127 L N 0.773 121.660 121.223 -0.560 0.000 2.056 127 L HA -0.005 4.318 4.340 -0.028 0.000 0.207 127 L C 1.997 178.631 176.870 -0.393 0.000 1.078 127 L CA 1.084 55.586 54.840 -0.563 0.000 0.749 127 L CB -0.512 41.038 42.059 -0.849 0.000 0.901 127 L HN -0.130 nan 8.230 nan 0.000 0.433 128 V N -0.752 118.957 119.914 -0.342 0.000 2.332 128 V HA -0.291 3.812 4.120 -0.028 0.000 0.248 128 V C 2.577 178.550 176.094 -0.201 0.000 1.055 128 V CA 1.958 64.118 62.300 -0.234 0.000 1.038 128 V CB -0.628 31.108 31.823 -0.145 0.000 0.651 128 V HN 0.536 nan 8.190 nan 0.000 0.450 129 S N 0.184 115.771 115.700 -0.187 0.000 2.368 129 S HA -0.169 4.284 4.470 -0.028 0.000 0.225 129 S C 2.189 176.698 174.600 -0.152 0.000 1.030 129 S CA 1.411 59.523 58.200 -0.147 0.000 0.999 129 S CB -0.498 62.623 63.200 -0.132 0.000 0.844 129 S HN 0.665 nan 8.310 nan 0.000 0.459 130 A N 1.321 124.031 122.820 -0.183 0.000 1.930 130 A HA 0.049 4.352 4.320 -0.028 0.000 0.217 130 A C 2.097 179.577 177.584 -0.174 0.000 1.175 130 A CA 1.002 52.939 52.037 -0.166 0.000 0.627 130 A CB -0.669 18.225 19.000 -0.177 0.000 0.815 130 A HN 0.447 nan 8.150 nan 0.000 0.443 131 L N -0.516 120.568 121.223 -0.232 0.000 2.083 131 L HA -0.150 4.173 4.340 -0.028 0.000 0.209 131 L C 2.818 179.575 176.870 -0.188 0.000 1.083 131 L CA 1.348 56.030 54.840 -0.263 0.000 0.752 131 L CB -0.379 41.420 42.059 -0.433 0.000 0.899 131 L HN 0.315 nan 8.230 nan 0.000 0.433 132 S N -0.773 114.833 115.700 -0.157 0.000 2.355 132 S HA -0.157 4.296 4.470 -0.028 0.000 0.222 132 S C 2.200 176.747 174.600 -0.089 0.000 1.031 132 S CA 1.434 59.569 58.200 -0.109 0.000 0.993 132 S CB -0.133 63.011 63.200 -0.093 0.000 0.859 132 S HN 0.314 nan 8.310 nan 0.000 0.453 133 S N 1.445 117.091 115.700 -0.091 0.000 2.402 133 S HA -0.082 4.372 4.470 -0.028 0.000 0.233 133 S C 1.809 176.368 174.600 -0.068 0.000 1.030 133 S CA 1.085 59.241 58.200 -0.074 0.000 1.003 133 S CB -0.299 62.856 63.200 -0.075 0.000 0.813 133 S HN 0.600 nan 8.310 nan 0.000 0.477 134 A N -0.294 122.476 122.820 -0.082 0.000 2.307 134 A HA 0.534 4.837 4.320 -0.028 0.000 0.218 134 A C 1.508 179.054 177.584 -0.064 0.000 1.228 134 A CA 0.731 52.725 52.037 -0.071 0.000 0.857 134 A CB -0.507 18.443 19.000 -0.083 0.000 0.897 134 A HN 0.822 nan 8.150 nan 0.000 0.495 135 G N -1.303 107.459 108.800 -0.064 0.000 2.176 135 G HA2 -0.243 3.700 3.960 -0.028 0.000 0.232 135 G HA3 -0.243 3.700 3.960 -0.028 0.000 0.232 135 G C 0.246 175.115 174.900 -0.051 0.000 0.986 135 G CA 0.175 45.246 45.100 -0.049 0.000 0.643 135 G HN 0.612 nan 8.290 nan 0.000 0.522 136 M N 1.426 120.979 119.600 -0.078 0.000 2.228 136 M HA 0.457 4.920 4.480 -0.028 0.000 0.351 136 M C 0.822 177.087 176.300 -0.057 0.000 1.233 136 M CA 0.119 55.374 55.300 -0.076 0.000 1.129 136 M CB 0.370 32.882 32.600 -0.146 0.000 1.604 136 M HN 0.147 nan 8.290 nan 0.000 0.457 137 K N 0.000 120.383 120.400 -0.028 0.000 2.780 137 K HA 0.000 4.303 4.320 -0.028 0.000 0.191 137 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 137 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543