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 3dr9_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 0.000 175.025 174.900 0.208 0.000 0.946 1 G CA 0.000 45.186 45.100 0.144 0.000 0.502 2 F N 0.813 120.771 119.950 0.013 0.000 2.095 2 F HA 0.023 4.546 4.527 -0.006 0.000 0.298 2 F C 2.598 178.381 175.800 -0.028 0.000 1.104 2 F CA 2.471 60.417 58.000 -0.090 0.000 1.232 2 F CB 0.099 38.899 39.000 -0.334 0.000 0.987 2 F HN 0.395 nan 8.300 nan 0.000 0.475 3 K N 0.350 120.776 120.400 0.044 0.000 2.026 3 K HA -0.234 4.082 4.320 -0.006 0.000 0.208 3 K C 2.159 178.739 176.600 -0.033 0.000 1.048 3 K CA 1.709 57.971 56.287 -0.042 0.000 0.929 3 K CB -0.589 31.927 32.500 0.028 0.000 0.713 3 K HN 0.303 nan 8.250 nan 0.000 0.439 4 Q N 0.751 120.563 119.800 0.021 0.000 2.119 4 Q HA -0.116 4.221 4.340 -0.006 0.000 0.201 4 Q C 1.183 177.207 176.000 0.041 0.000 0.972 4 Q CA 1.899 57.716 55.803 0.024 0.000 0.847 4 Q CB -0.256 28.497 28.738 0.024 0.000 0.903 4 Q HN 0.316 nan 8.270 nan 0.000 0.433 5 D N -0.155 120.314 120.400 0.115 0.000 2.149 5 D HA -0.162 4.475 4.640 -0.006 0.000 0.198 5 D C 1.754 178.151 176.300 0.163 0.000 0.990 5 D CA 1.209 55.351 54.000 0.237 0.000 0.839 5 D CB -0.173 41.005 40.800 0.632 0.000 0.948 5 D HN 0.380 nan 8.370 nan 0.000 0.460 6 I N 1.049 121.667 120.570 0.080 0.000 2.163 6 I HA -0.290 3.876 4.170 -0.006 0.000 0.243 6 I C 2.466 178.596 176.117 0.021 0.000 1.085 6 I CA 1.196 62.512 61.300 0.027 0.000 1.347 6 I CB -0.235 37.704 38.000 -0.102 0.000 1.044 6 I HN -0.057 nan 8.210 nan 0.000 0.408 7 A N 0.270 123.098 122.820 0.013 0.000 1.902 7 A HA -0.198 4.119 4.320 -0.006 0.000 0.217 7 A C 2.383 179.985 177.584 0.031 0.000 1.181 7 A CA 2.392 54.441 52.037 0.019 0.000 0.623 7 A CB -1.095 17.912 19.000 0.012 0.000 0.818 7 A HN 0.391 nan 8.150 nan 0.000 0.443 8 T N 0.499 115.066 114.554 0.021 0.000 2.652 8 T HA -0.152 4.195 4.350 -0.006 0.000 0.267 8 T C 1.803 176.531 174.700 0.046 0.000 1.039 8 T CA 1.712 63.824 62.100 0.019 0.000 1.153 8 T CB -0.450 68.376 68.868 -0.070 0.000 0.863 8 T HN 0.435 nan 8.240 nan 0.000 0.428 9 I N 0.469 121.010 120.570 -0.049 0.000 2.179 9 I HA -0.161 4.006 4.170 -0.006 0.000 0.242 9 I C 2.798 178.980 176.117 0.108 0.000 1.088 9 I CA 1.326 62.574 61.300 -0.086 0.000 1.357 9 I CB -0.325 37.572 38.000 -0.172 0.000 1.051 9 I HN 0.104 nan 8.210 nan 0.000 0.409 10 R N 0.578 121.121 120.500 0.073 0.000 2.152 10 R HA -0.110 4.227 4.340 -0.006 0.000 0.232 10 R C 2.292 178.644 176.300 0.085 0.000 1.117 10 R CA 1.259 57.404 56.100 0.075 0.000 0.981 10 R CB -0.562 29.769 30.300 0.051 0.000 0.870 10 R HN 0.458 nan 8.270 nan 0.000 0.451 11 G N -0.194 108.666 108.800 0.101 0.000 2.534 11 G HA2 -0.191 3.765 3.960 -0.006 0.000 0.217 11 G HA3 -0.191 3.765 3.960 -0.006 0.000 0.217 11 G C 0.210 175.173 174.900 0.105 0.000 1.128 11 G CA 0.592 45.748 45.100 0.093 0.000 0.784 11 G HN 0.214 nan 8.290 nan 0.000 0.542 12 D N -1.276 119.224 120.400 0.167 0.000 3.220 12 D HA 0.116 4.753 4.640 -0.006 0.000 0.309 12 D C 1.297 177.670 176.300 0.122 0.000 1.276 12 D CA -0.489 53.568 54.000 0.095 0.000 0.736 12 D CB -0.230 40.573 40.800 0.004 0.000 1.304 12 D HN 0.029 nan 8.370 nan 0.000 0.582 13 L N 0.558 121.842 121.223 0.101 0.000 2.027 13 L HA 0.063 4.399 4.340 -0.006 0.000 0.206 13 L C 2.369 179.231 176.870 -0.012 0.000 1.074 13 L CA 1.197 56.088 54.840 0.085 0.000 0.745 13 L CB 0.005 42.105 42.059 0.069 0.000 0.898 13 L HN 0.134 nan 8.230 nan 0.000 0.433 14 R N -1.088 119.390 120.500 -0.037 0.000 2.096 14 R HA -0.167 4.170 4.340 -0.006 0.000 0.235 14 R C 2.013 178.239 176.300 -0.122 0.000 1.127 14 R CA 2.066 58.117 56.100 -0.082 0.000 0.968 14 R CB -0.339 29.929 30.300 -0.053 0.000 0.861 14 R HN 0.366 nan 8.270 nan 0.000 0.440 15 T N 0.025 114.504 114.554 -0.125 0.000 2.674 15 T HA -0.149 4.198 4.350 -0.006 0.000 0.265 15 T C 1.403 175.966 174.700 -0.228 0.000 1.039 15 T CA 1.558 63.549 62.100 -0.181 0.000 1.150 15 T CB -0.436 68.289 68.868 -0.238 0.000 0.864 15 T HN 0.261 nan 8.240 nan 0.000 0.427 16 Y N 1.588 121.783 120.300 -0.176 0.000 2.181 16 Y HA 0.005 4.552 4.550 -0.005 0.000 0.288 16 Y C 2.740 178.279 175.900 -0.602 0.000 1.146 16 Y CA 0.462 58.386 58.100 -0.293 0.000 1.164 16 Y CB -1.051 37.288 38.460 -0.201 0.000 0.982 16 Y HN 0.199 nan 8.280 nan 0.000 0.515 17 A N -0.113 122.378 122.820 -0.549 0.000 1.883 17 A HA -0.238 4.079 4.320 -0.006 0.000 0.217 17 A C 2.151 179.315 177.584 -0.700 0.000 1.186 17 A CA 1.829 53.168 52.037 -1.164 0.000 0.624 17 A CB -0.588 17.967 19.000 -0.742 0.000 0.822 17 A HN 0.342 nan 8.150 nan 0.000 0.444 18 Q N 0.265 119.865 119.800 -0.334 0.000 2.084 18 Q HA -0.147 4.189 4.340 -0.006 0.000 0.202 18 Q C 1.600 177.570 176.000 -0.049 0.000 0.978 18 Q CA 1.692 57.446 55.803 -0.082 0.000 0.844 18 Q CB -0.744 28.030 28.738 0.060 0.000 0.898 18 Q HN 0.660 nan 8.270 nan 0.000 0.426 19 D N 0.277 120.577 120.400 -0.168 0.000 2.117 19 D HA -0.087 4.549 4.640 -0.006 0.000 0.197 19 D C 2.048 178.139 176.300 -0.348 0.000 0.987 19 D CA 0.800 54.693 54.000 -0.180 0.000 0.829 19 D CB -0.150 40.569 40.800 -0.136 0.000 0.961 19 D HN 0.253 nan 8.370 nan 0.000 0.460 20 I N -0.352 119.885 120.570 -0.554 0.000 2.286 20 I HA -0.202 3.965 4.170 -0.006 0.000 0.245 20 I C 2.085 178.190 176.117 -0.021 0.000 1.104 20 I CA 0.498 61.512 61.300 -0.476 0.000 1.397 20 I CB -0.099 37.614 38.000 -0.480 0.000 1.072 20 I HN -0.125 nan 8.210 nan 0.000 0.417 21 F N 1.236 121.122 119.950 -0.107 0.000 2.186 21 F HA -0.115 4.409 4.527 -0.006 0.000 0.299 21 F C 2.186 178.107 175.800 0.202 0.000 1.090 21 F CA 1.394 59.482 58.000 0.147 0.000 1.307 21 F CB -0.199 38.860 39.000 0.099 0.000 1.019 21 F HN -0.104 nan 8.300 nan 0.000 0.489 22 L N -0.738 120.611 121.223 0.209 0.000 2.046 22 L HA -0.212 4.124 4.340 -0.006 0.000 0.208 22 L C 2.727 179.611 176.870 0.022 0.000 1.077 22 L CA 1.142 56.038 54.840 0.094 0.000 0.747 22 L CB -1.118 40.977 42.059 0.060 0.000 0.896 22 L HN 0.143 nan 8.230 nan 0.000 0.432 23 A N -0.008 122.836 122.820 0.041 0.000 1.908 23 A HA -0.290 4.027 4.320 -0.006 0.000 0.218 23 A C 2.169 179.797 177.584 0.073 0.000 1.181 23 A CA 1.807 53.883 52.037 0.064 0.000 0.627 23 A CB -0.847 18.225 19.000 0.119 0.000 0.818 23 A HN 0.428 nan 8.150 nan 0.000 0.445 24 F N 0.706 120.608 119.950 -0.079 0.000 2.075 24 F HA -0.134 4.390 4.527 -0.004 0.000 0.297 24 F C 1.877 177.642 175.800 -0.058 0.000 1.113 24 F CA 1.815 59.773 58.000 -0.071 0.000 1.218 24 F CB -0.522 38.326 39.000 -0.254 0.000 0.984 24 F HN 0.136 nan 8.300 nan 0.000 0.472 25 L N 0.230 121.208 121.223 -0.408 0.000 2.141 25 L HA -0.214 4.122 4.340 -0.006 0.000 0.209 25 L C 2.208 178.937 176.870 -0.235 0.000 1.094 25 L CA 1.108 55.695 54.840 -0.421 0.000 0.763 25 L CB -0.863 41.056 42.059 -0.232 0.000 0.908 25 L HN 0.207 nan 8.230 nan 0.000 0.437 26 N N 0.262 118.866 118.700 -0.159 0.000 2.270 26 N HA -0.168 4.569 4.740 -0.006 0.000 0.181 26 N C 1.788 177.194 175.510 -0.174 0.000 1.016 26 N CA 1.019 53.991 53.050 -0.129 0.000 0.870 26 N CB -0.017 38.419 38.487 -0.085 0.000 0.979 26 N HN 0.334 nan 8.380 nan 0.000 0.431 27 K N -0.189 120.068 120.400 -0.238 0.000 2.103 27 K HA -0.072 4.245 4.320 -0.006 0.000 0.204 27 K C -0.233 175.994 176.600 -0.622 0.000 1.052 27 K CA 1.007 57.021 56.287 -0.455 0.000 0.945 27 K CB 0.156 32.306 32.500 -0.582 0.000 0.722 27 K HN 0.113 nan 8.250 nan 0.000 0.443 28 Y N 0.118 120.304 120.300 -0.191 0.000 2.584 28 Y HA 0.270 4.817 4.550 -0.005 0.000 0.358 28 Y C -2.099 173.657 175.900 -0.239 0.000 1.028 28 Y CA -2.463 55.516 58.100 -0.200 0.000 1.148 28 Y CB 1.398 39.717 38.460 -0.236 0.000 1.126 28 Y HN 0.096 nan 8.280 nan 0.000 0.658 29 P HA -0.143 nan 4.420 nan 0.000 0.219 29 P C 0.654 177.945 177.300 -0.016 0.000 1.146 29 P CA 1.420 64.487 63.100 -0.056 0.000 0.808 29 P CB 0.568 32.242 31.700 -0.044 0.000 0.779 30 D N -0.466 119.940 120.400 0.010 0.000 2.348 30 D HA -0.090 4.547 4.640 -0.006 0.000 0.216 30 D C 1.770 178.087 176.300 0.028 0.000 0.970 30 D CA 0.574 54.581 54.000 0.012 0.000 0.889 30 D CB -0.316 40.494 40.800 0.016 0.000 0.912 30 D HN 0.187 nan 8.370 nan 0.000 0.524 31 E N 0.192 120.423 120.200 0.051 0.000 2.338 31 E HA -0.083 4.263 4.350 -0.006 0.000 0.197 31 E C 1.755 178.561 176.600 0.344 0.000 1.007 31 E CA 0.252 56.771 56.400 0.199 0.000 0.849 31 E CB -0.008 29.650 29.700 -0.070 0.000 0.774 31 E HN 0.404 nan 8.360 nan 0.000 0.506 32 R N 0.919 121.546 120.500 0.211 0.000 2.193 32 R HA -0.100 4.237 4.340 -0.006 0.000 0.229 32 R C 2.384 178.829 176.300 0.241 0.000 1.110 32 R CA 1.001 57.299 56.100 0.331 0.000 0.988 32 R CB -0.329 30.099 30.300 0.213 0.000 0.871 32 R HN 0.182 nan 8.270 nan 0.000 0.458 33 R N -0.179 120.329 120.500 0.014 0.000 2.241 33 R HA -0.147 4.190 4.340 -0.006 0.000 0.224 33 R C 0.776 176.903 176.300 -0.288 0.000 1.101 33 R CA 1.405 57.400 56.100 -0.175 0.000 0.995 33 R CB -0.349 29.765 30.300 -0.310 0.000 0.870 33 R HN 0.270 nan 8.270 nan 0.000 0.463 34 Y N 0.100 120.342 120.300 -0.096 0.000 2.544 34 Y HA 0.202 4.749 4.550 -0.005 0.000 0.286 34 Y C 0.294 175.829 175.900 -0.608 0.000 1.141 34 Y CA 0.086 57.962 58.100 -0.373 0.000 1.299 34 Y CB 0.123 38.260 38.460 -0.538 0.000 1.030 34 Y HN -0.102 nan 8.280 nan 0.000 0.543 35 F N -0.138 119.790 119.950 -0.036 0.000 2.523 35 F HA 0.433 4.956 4.527 -0.006 0.000 0.329 35 F C 0.215 175.862 175.800 -0.255 0.000 1.061 35 F CA -1.712 56.107 58.000 -0.301 0.000 0.967 35 F CB 1.050 39.500 39.000 -0.917 0.000 1.218 35 F HN -0.447 nan 8.300 nan 0.000 0.480 36 K N 1.164 121.528 120.400 -0.061 0.000 2.211 36 K HA 0.257 4.574 4.320 -0.006 0.000 0.275 36 K C 0.060 176.734 176.600 0.122 0.000 1.024 36 K CA -0.189 56.111 56.287 0.022 0.000 0.887 36 K CB 0.402 32.920 32.500 0.030 0.000 1.084 36 K HN 0.696 nan 8.250 nan 0.000 0.463 37 N N 3.162 121.954 118.700 0.154 0.000 2.776 37 N HA -0.216 4.521 4.740 -0.006 0.000 0.250 37 N C -0.677 175.043 175.510 0.351 0.000 1.112 37 N CA 0.874 54.044 53.050 0.200 0.000 0.733 37 N CB -1.021 37.559 38.487 0.155 0.000 1.097 37 N HN 0.622 nan 8.380 nan 0.000 0.558 38 Y N -0.905 119.460 120.300 0.108 0.000 2.397 38 Y HA 0.329 4.875 4.550 -0.006 0.000 0.292 38 Y C 1.596 177.509 175.900 0.022 0.000 1.115 38 Y CA 0.429 58.576 58.100 0.078 0.000 1.208 38 Y CB -0.302 38.246 38.460 0.147 0.000 1.046 38 Y HN 0.129 nan 8.280 nan 0.000 0.552 39 V N 0.166 120.196 119.914 0.194 0.000 2.963 39 V HA 0.324 4.440 4.120 -0.006 0.000 0.306 39 V C 1.168 177.289 176.094 0.044 0.000 1.077 39 V CA 1.189 63.543 62.300 0.091 0.000 1.124 39 V CB 0.659 32.522 31.823 0.067 0.000 0.987 39 V HN 0.704 nan 8.190 nan 0.000 0.487 40 G N 4.212 113.018 108.800 0.011 0.000 2.136 40 G HA2 -0.211 3.746 3.960 -0.006 0.000 0.242 40 G HA3 -0.211 3.746 3.960 -0.006 0.000 0.242 40 G C -0.028 174.855 174.900 -0.028 0.000 0.989 40 G CA 0.484 45.580 45.100 -0.007 0.000 0.682 40 G HN 0.753 nan 8.290 nan 0.000 0.522 41 K N 0.470 120.841 120.400 -0.049 0.000 2.427 41 K HA 0.600 4.916 4.320 -0.006 0.000 0.252 41 K C 0.523 177.052 176.600 -0.118 0.000 0.931 41 K CA -0.159 56.074 56.287 -0.089 0.000 0.793 41 K CB 1.957 34.384 32.500 -0.123 0.000 1.211 41 K HN 0.361 nan 8.250 nan 0.000 0.426 42 S N 0.654 116.285 115.700 -0.116 0.000 2.608 42 S HA 0.068 4.535 4.470 -0.006 0.000 0.261 42 S C 0.552 175.043 174.600 -0.182 0.000 1.314 42 S CA -0.307 57.819 58.200 -0.123 0.000 0.992 42 S CB 0.621 63.765 63.200 -0.094 0.000 0.935 42 S HN 0.524 nan 8.310 nan 0.000 0.564 43 D N 0.581 120.881 120.400 -0.167 0.000 2.116 43 D HA -0.119 4.518 4.640 -0.006 0.000 0.193 43 D C 2.101 178.267 176.300 -0.224 0.000 0.998 43 D CA 1.489 55.364 54.000 -0.208 0.000 0.836 43 D CB -0.274 40.449 40.800 -0.128 0.000 0.951 43 D HN 0.527 nan 8.370 nan 0.000 0.449 44 Q N 0.384 120.092 119.800 -0.152 0.000 2.167 44 Q HA -0.094 4.242 4.340 -0.006 0.000 0.202 44 Q C 2.090 178.000 176.000 -0.149 0.000 0.970 44 Q CA 0.738 56.464 55.803 -0.129 0.000 0.855 44 Q CB -0.115 28.572 28.738 -0.086 0.000 0.911 44 Q HN 0.539 nan 8.270 nan 0.000 0.438 45 E N 0.486 120.590 120.200 -0.159 0.000 2.051 45 E HA -0.148 4.198 4.350 -0.006 0.000 0.192 45 E C 2.210 178.667 176.600 -0.238 0.000 0.991 45 E CA 0.739 57.044 56.400 -0.158 0.000 0.799 45 E CB -0.099 29.522 29.700 -0.132 0.000 0.748 45 E HN 0.258 nan 8.360 nan 0.000 0.449 46 L N 0.832 121.816 121.223 -0.398 0.000 2.042 46 L HA -0.221 4.116 4.340 -0.006 0.000 0.210 46 L C 2.327 178.818 176.870 -0.632 0.000 1.076 46 L CA 1.366 55.768 54.840 -0.729 0.000 0.749 46 L CB -0.284 41.011 42.059 -1.275 0.000 0.893 46 L HN 0.018 nan 8.230 nan 0.000 0.432 47 K N -0.293 119.853 120.400 -0.423 0.000 2.362 47 K HA -0.094 4.223 4.320 -0.006 0.000 0.200 47 K C 1.963 178.542 176.600 -0.036 0.000 1.046 47 K CA 1.382 57.596 56.287 -0.123 0.000 0.952 47 K CB -0.062 32.393 32.500 -0.076 0.000 0.753 47 K HN 0.363 nan 8.250 nan 0.000 0.466 48 S N -0.149 115.503 115.700 -0.079 0.000 2.556 48 S HA 0.103 4.570 4.470 -0.006 0.000 0.216 48 S C 0.657 175.247 174.600 -0.016 0.000 0.970 48 S CA -0.428 57.751 58.200 -0.036 0.000 0.912 48 S CB -0.071 63.102 63.200 -0.045 0.000 0.790 48 S HN 0.164 nan 8.310 nan 0.000 0.504 49 M N 2.363 121.951 119.600 -0.020 0.000 2.184 49 M HA 0.444 4.920 4.480 -0.006 0.000 0.351 49 M C 0.834 177.181 176.300 0.078 0.000 1.395 49 M CA -0.246 55.070 55.300 0.026 0.000 1.117 49 M CB 0.948 33.561 32.600 0.022 0.000 1.708 49 M HN 0.311 nan 8.290 nan 0.000 0.468 50 A N 5.275 128.130 122.820 0.059 0.000 2.255 50 A HA -0.001 4.315 4.320 -0.006 0.000 0.206 50 A C 1.565 179.189 177.584 0.067 0.000 1.193 50 A CA 0.922 52.995 52.037 0.060 0.000 0.794 50 A CB -0.303 18.722 19.000 0.042 0.000 0.794 50 A HN 0.958 nan 8.150 nan 0.000 0.481 51 K N -2.134 118.311 120.400 0.075 0.000 2.335 51 K HA 0.172 4.488 4.320 -0.006 0.000 0.195 51 K C 1.399 178.052 176.600 0.087 0.000 1.058 51 K CA 0.239 56.539 56.287 0.023 0.000 0.988 51 K CB -0.051 32.414 32.500 -0.059 0.000 0.880 51 K HN 0.441 nan 8.250 nan 0.000 0.513 52 F N 1.624 121.579 119.950 0.007 0.000 2.046 52 F HA -0.143 4.381 4.527 -0.005 0.000 0.297 52 F C 2.004 177.799 175.800 -0.009 0.000 1.123 52 F CA 2.103 60.084 58.000 -0.032 0.000 1.199 52 F CB -0.662 38.218 39.000 -0.200 0.000 0.972 52 F HN -0.000 nan 8.300 nan 0.000 0.474 53 G N -0.736 108.103 108.800 0.065 0.000 2.418 53 G HA2 -0.338 3.619 3.960 -0.006 0.000 0.217 53 G HA3 -0.338 3.619 3.960 -0.006 0.000 0.217 53 G C 1.279 176.143 174.900 -0.060 0.000 1.158 53 G CA 1.081 46.159 45.100 -0.037 0.000 0.771 53 G HN 0.457 nan 8.290 nan 0.000 0.545 54 D N -0.113 120.305 120.400 0.031 0.000 2.104 54 D HA -0.142 4.495 4.640 -0.006 0.000 0.194 54 D C 2.092 178.453 176.300 0.102 0.000 0.994 54 D CA 1.196 55.246 54.000 0.083 0.000 0.830 54 D CB -0.513 40.383 40.800 0.160 0.000 0.959 54 D HN 0.521 nan 8.370 nan 0.000 0.452 55 H N -1.206 117.817 119.070 -0.077 0.000 2.395 55 H HA -0.013 4.541 4.556 -0.005 0.000 0.299 55 H C 1.883 177.096 175.328 -0.191 0.000 1.070 55 H CA 1.412 57.413 56.048 -0.079 0.000 1.356 55 H CB 0.204 29.971 29.762 0.008 0.000 1.401 55 H HN 0.201 nan 8.280 nan 0.000 0.524 56 T N 0.524 114.924 114.554 -0.257 0.000 2.746 56 T HA -0.146 4.200 4.350 -0.006 0.000 0.267 56 T C 1.790 176.390 174.700 -0.167 0.000 1.039 56 T CA 1.041 62.876 62.100 -0.442 0.000 1.142 56 T CB -0.100 68.298 68.868 -0.784 0.000 0.866 56 T HN 0.422 nan 8.240 nan 0.000 0.444 57 E N 0.973 121.094 120.200 -0.131 0.000 2.058 57 E HA -0.169 4.178 4.350 -0.006 0.000 0.194 57 E C 2.256 178.860 176.600 0.007 0.000 0.997 57 E CA 1.098 57.473 56.400 -0.043 0.000 0.801 57 E CB -0.001 29.674 29.700 -0.041 0.000 0.746 57 E HN 0.416 nan 8.360 nan 0.000 0.450 58 K N -0.047 120.329 120.400 -0.040 0.000 2.097 58 K HA -0.123 4.194 4.320 -0.006 0.000 0.206 58 K C 2.126 178.704 176.600 -0.037 0.000 1.049 58 K CA 1.051 57.306 56.287 -0.053 0.000 0.933 58 K CB -0.004 32.417 32.500 -0.132 0.000 0.717 58 K HN 0.016 nan 8.250 nan 0.000 0.442 59 V N 0.685 120.566 119.914 -0.055 0.000 2.287 59 V HA -0.255 3.862 4.120 -0.006 0.000 0.248 59 V C 1.911 177.944 176.094 -0.103 0.000 1.053 59 V CA 1.854 64.099 62.300 -0.091 0.000 1.027 59 V CB -0.470 31.226 31.823 -0.211 0.000 0.646 59 V HN 0.212 nan 8.190 nan 0.000 0.447 60 F N 0.174 120.062 119.950 -0.103 0.000 2.367 60 F HA -0.038 4.486 4.527 -0.005 0.000 0.298 60 F C 2.332 178.126 175.800 -0.010 0.000 1.094 60 F CA 0.889 58.857 58.000 -0.054 0.000 1.409 60 F CB -0.400 38.547 39.000 -0.088 0.000 1.064 60 F HN 0.175 nan 8.300 nan 0.000 0.528 61 N N 0.511 119.286 118.700 0.125 0.000 2.069 61 N HA -0.191 4.545 4.740 -0.006 0.000 0.191 61 N C 1.877 177.423 175.510 0.061 0.000 1.031 61 N CA 1.210 54.306 53.050 0.076 0.000 0.852 61 N CB -0.769 37.742 38.487 0.040 0.000 1.018 61 N HN 0.208 nan 8.380 nan 0.000 0.423 62 L N 0.825 122.074 121.223 0.043 0.000 2.109 62 L HA 0.088 4.424 4.340 -0.006 0.000 0.207 62 L C 2.210 179.133 176.870 0.088 0.000 1.086 62 L CA 1.236 56.108 54.840 0.053 0.000 0.760 62 L CB -0.592 41.492 42.059 0.041 0.000 0.910 62 L HN 0.169 nan 8.230 nan 0.000 0.437 63 M N -1.586 118.051 119.600 0.062 0.000 2.108 63 M HA -0.259 4.218 4.480 -0.006 0.000 0.261 63 M C 1.986 178.405 176.300 0.199 0.000 1.066 63 M CA 1.783 57.167 55.300 0.139 0.000 1.107 63 M CB -0.028 32.544 32.600 -0.047 0.000 1.356 63 M HN 0.286 nan 8.290 nan 0.000 0.406 64 M N -0.079 119.603 119.600 0.137 0.000 2.175 64 M HA -0.153 4.324 4.480 -0.006 0.000 0.264 64 M C 1.773 178.117 176.300 0.073 0.000 1.063 64 M CA 1.579 56.947 55.300 0.114 0.000 1.119 64 M CB -1.390 31.269 32.600 0.098 0.000 1.377 64 M HN 0.350 nan 8.290 nan 0.000 0.415 65 E N -0.143 120.105 120.200 0.079 0.000 2.077 65 E HA -0.130 4.217 4.350 -0.006 0.000 0.193 65 E C 2.159 178.812 176.600 0.088 0.000 0.989 65 E CA 1.172 57.612 56.400 0.066 0.000 0.800 65 E CB -0.028 29.708 29.700 0.059 0.000 0.746 65 E HN 0.271 nan 8.360 nan 0.000 0.452 66 V N 1.442 121.443 119.914 0.146 0.000 2.343 66 V HA -0.259 3.857 4.120 -0.006 0.000 0.247 66 V C 2.367 178.605 176.094 0.239 0.000 1.051 66 V CA 1.804 64.234 62.300 0.217 0.000 1.036 66 V CB -0.705 31.297 31.823 0.300 0.000 0.654 66 V HN 0.288 nan 8.190 nan 0.000 0.451 67 A N 1.396 124.286 122.820 0.117 0.000 1.902 67 A HA -0.279 4.038 4.320 -0.006 0.000 0.217 67 A C 1.953 179.491 177.584 -0.076 0.000 1.181 67 A CA 2.170 54.059 52.037 -0.246 0.000 0.623 67 A CB -0.738 17.936 19.000 -0.543 0.000 0.818 67 A HN 0.773 nan 8.150 nan 0.000 0.443 68 D N -1.068 119.308 120.400 -0.040 0.000 2.224 68 D HA -0.135 4.502 4.640 -0.006 0.000 0.205 68 D C 1.816 178.131 176.300 0.026 0.000 0.965 68 D CA 1.015 55.004 54.000 -0.019 0.000 0.852 68 D CB -0.343 40.448 40.800 -0.014 0.000 0.947 68 D HN 0.428 nan 8.370 nan 0.000 0.494 69 R N 0.082 120.612 120.500 0.050 0.000 2.299 69 R HA 0.333 4.670 4.340 -0.006 0.000 0.197 69 R C 0.691 177.028 176.300 0.062 0.000 0.971 69 R CA 0.312 56.444 56.100 0.052 0.000 1.030 69 R CB 0.078 30.410 30.300 0.054 0.000 0.932 69 R HN 0.208 nan 8.270 nan 0.000 0.477 70 A N 0.926 123.800 122.820 0.091 0.000 2.406 70 A HA 0.234 4.550 4.320 -0.006 0.000 0.243 70 A C -0.072 177.537 177.584 0.043 0.000 1.082 70 A CA 0.305 52.397 52.037 0.091 0.000 0.786 70 A CB 0.551 19.645 19.000 0.155 0.000 1.029 70 A HN 0.051 nan 8.150 nan 0.000 0.495 71 T N 1.461 116.021 114.554 0.009 0.000 2.792 71 T HA 0.488 4.835 4.350 -0.006 0.000 0.280 71 T C -0.901 173.764 174.700 -0.058 0.000 0.990 71 T CA 0.016 62.107 62.100 -0.016 0.000 0.960 71 T CB 0.890 69.749 68.868 -0.015 0.000 0.939 71 T HN 0.701 nan 8.240 nan 0.000 0.439 72 D N 1.106 121.456 120.400 -0.083 0.000 2.708 72 D HA -0.183 4.454 4.640 -0.006 0.000 0.236 72 D C 0.740 176.902 176.300 -0.229 0.000 1.146 72 D CA 0.741 54.657 54.000 -0.139 0.000 0.662 72 D CB -1.858 38.885 40.800 -0.096 0.000 1.059 72 D HN 0.937 nan 8.370 nan 0.000 0.428 73 C N -2.811 116.283 119.300 -0.342 0.000 4.392 73 C HA -0.203 4.253 4.460 -0.006 0.000 0.280 73 C C 0.845 175.772 174.990 -0.105 0.000 1.381 73 C CA 0.260 59.003 59.018 -0.457 0.000 1.871 73 C CB -2.424 24.892 27.740 -0.706 0.000 1.323 73 C HN 0.460 nan 8.230 nan 0.000 0.772 74 V N 2.925 122.801 119.914 -0.064 0.000 2.333 74 V HA 0.418 4.535 4.120 -0.006 0.000 0.274 74 V C -1.178 174.929 176.094 0.023 0.000 1.028 74 V CA -0.957 61.318 62.300 -0.042 0.000 0.851 74 V CB 1.309 33.095 31.823 -0.062 0.000 1.000 74 V HN 0.199 nan 8.190 nan 0.000 0.456 75 P HA 0.230 nan 4.420 nan 0.000 0.274 75 P C -0.301 177.006 177.300 0.012 0.000 1.237 75 P CA -0.426 62.720 63.100 0.077 0.000 0.793 75 P CB 1.052 32.759 31.700 0.012 0.000 0.977 76 L N 1.303 122.543 121.223 0.029 0.000 2.490 76 L HA 0.042 4.379 4.340 -0.006 0.000 0.274 76 L C 2.051 178.909 176.870 -0.019 0.000 1.201 76 L CA -0.257 54.585 54.840 0.004 0.000 0.869 76 L CB 0.079 42.147 42.059 0.015 0.000 1.123 76 L HN 0.464 nan 8.230 nan 0.000 0.484 77 A N 2.300 125.102 122.820 -0.029 0.000 1.940 77 A HA -0.208 4.109 4.320 -0.006 0.000 0.219 77 A C 2.347 179.911 177.584 -0.033 0.000 1.176 77 A CA 2.062 54.075 52.037 -0.041 0.000 0.631 77 A CB -0.597 18.380 19.000 -0.038 0.000 0.814 77 A HN 0.917 nan 8.150 nan 0.000 0.446 78 S N -0.143 115.545 115.700 -0.019 0.000 2.383 78 S HA -0.181 4.286 4.470 -0.006 0.000 0.227 78 S C 1.496 176.090 174.600 -0.010 0.000 1.026 78 S CA 1.354 59.546 58.200 -0.013 0.000 0.981 78 S CB -0.467 62.730 63.200 -0.006 0.000 0.818 78 S HN 0.522 nan 8.310 nan 0.000 0.472 79 D N 2.325 122.724 120.400 -0.002 0.000 2.117 79 D HA 0.059 4.695 4.640 -0.006 0.000 0.198 79 D C 2.331 178.622 176.300 -0.014 0.000 0.982 79 D CA 1.419 55.425 54.000 0.010 0.000 0.828 79 D CB -0.642 40.181 40.800 0.039 0.000 0.967 79 D HN 0.535 nan 8.370 nan 0.000 0.464 80 A N 1.314 124.105 122.820 -0.049 0.000 1.908 80 A HA -0.229 4.088 4.320 -0.006 0.000 0.218 80 A C 2.024 179.561 177.584 -0.079 0.000 1.181 80 A CA 1.497 53.475 52.037 -0.098 0.000 0.627 80 A CB -0.540 18.384 19.000 -0.127 0.000 0.818 80 A HN 0.128 nan 8.150 nan 0.000 0.445 81 N N -0.138 118.531 118.700 -0.052 0.000 2.036 81 N HA -0.130 4.607 4.740 -0.006 0.000 0.195 81 N C 1.794 177.292 175.510 -0.021 0.000 1.037 81 N CA 2.091 55.119 53.050 -0.037 0.000 0.855 81 N CB -1.006 37.464 38.487 -0.028 0.000 1.033 81 N HN 0.509 nan 8.380 nan 0.000 0.423 82 T N 1.946 116.493 114.554 -0.011 0.000 2.684 82 T HA -0.067 4.280 4.350 -0.006 0.000 0.267 82 T C 2.116 176.829 174.700 0.022 0.000 1.036 82 T CA 0.854 62.955 62.100 0.001 0.000 1.148 82 T CB -0.326 68.545 68.868 0.005 0.000 0.863 82 T HN 0.161 nan 8.240 nan 0.000 0.436 83 L N 0.610 121.859 121.223 0.044 0.000 2.083 83 L HA -0.068 4.268 4.340 -0.006 0.000 0.209 83 L C 2.640 179.618 176.870 0.179 0.000 1.083 83 L CA 0.766 55.700 54.840 0.156 0.000 0.752 83 L CB -0.634 41.473 42.059 0.081 0.000 0.899 83 L HN 0.152 nan 8.230 nan 0.000 0.433 84 V N -0.881 119.047 119.914 0.023 0.000 2.358 84 V HA -0.219 3.897 4.120 -0.006 0.000 0.246 84 V C 2.337 178.458 176.094 0.044 0.000 1.047 84 V CA 1.396 63.702 62.300 0.010 0.000 1.035 84 V CB -0.411 31.383 31.823 -0.049 0.000 0.658 84 V HN 0.467 nan 8.190 nan 0.000 0.452 85 Q N -1.022 118.792 119.800 0.023 0.000 2.432 85 Q HA 0.189 4.526 4.340 -0.006 0.000 0.205 85 Q C 0.935 176.934 176.000 -0.001 0.000 0.945 85 Q CA 0.141 55.949 55.803 0.009 0.000 0.924 85 Q CB -0.074 28.661 28.738 -0.005 0.000 1.016 85 Q HN 0.540 nan 8.270 nan 0.000 0.503 86 M N 2.004 121.596 119.600 -0.013 0.000 2.284 86 M HA -0.068 4.409 4.480 -0.006 0.000 0.351 86 M C 1.480 177.742 176.300 -0.063 0.000 1.443 86 M CA 0.338 55.581 55.300 -0.095 0.000 1.031 86 M CB 0.522 32.947 32.600 -0.292 0.000 1.893 86 M HN 0.050 nan 8.290 nan 0.000 0.456 87 K N 2.370 122.738 120.400 -0.053 0.000 2.152 87 K HA -0.227 4.089 4.320 -0.006 0.000 0.206 87 K C 1.115 177.704 176.600 -0.018 0.000 1.048 87 K CA 1.609 57.883 56.287 -0.021 0.000 0.933 87 K CB -0.176 32.314 32.500 -0.017 0.000 0.721 87 K HN 0.679 nan 8.250 nan 0.000 0.447 88 Q N 0.199 119.955 119.800 -0.074 0.000 2.437 88 Q HA -0.063 4.273 4.340 -0.006 0.000 0.210 88 Q C 0.653 176.693 176.000 0.066 0.000 0.972 88 Q CA 1.029 56.803 55.803 -0.048 0.000 0.903 88 Q CB -0.002 28.674 28.738 -0.104 0.000 0.967 88 Q HN 0.650 nan 8.270 nan 0.000 0.486 89 H N -1.454 117.623 119.070 0.011 0.000 2.505 89 H HA 0.114 4.667 4.556 -0.006 0.000 0.286 89 H C 1.707 177.047 175.328 0.019 0.000 1.072 89 H CA 0.096 56.157 56.048 0.021 0.000 1.141 89 H CB 0.693 30.513 29.762 0.097 0.000 1.550 89 H HN 0.230 nan 8.280 nan 0.000 0.547 90 S N -0.319 115.453 115.700 0.119 0.000 2.423 90 S HA -0.118 4.349 4.470 -0.006 0.000 0.231 90 S C 1.813 176.455 174.600 0.070 0.000 1.014 90 S CA 1.109 59.355 58.200 0.077 0.000 0.965 90 S CB 0.012 63.242 63.200 0.050 0.000 0.785 90 S HN 0.140 nan 8.310 nan 0.000 0.495 91 S N 1.057 116.804 115.700 0.078 0.000 2.575 91 S HA 0.406 4.872 4.470 -0.006 0.000 0.215 91 S C 0.505 175.149 174.600 0.073 0.000 0.966 91 S CA -0.296 57.965 58.200 0.101 0.000 0.911 91 S CB -0.236 63.070 63.200 0.177 0.000 0.780 91 S HN 0.423 nan 8.310 nan 0.000 0.514 92 L N 2.205 123.424 121.223 -0.005 0.000 2.439 92 L HA 0.397 4.734 4.340 -0.006 0.000 0.261 92 L C 0.871 177.753 176.870 0.021 0.000 1.153 92 L CA -0.400 54.390 54.840 -0.083 0.000 0.808 92 L CB 0.736 42.730 42.059 -0.107 0.000 1.126 92 L HN 0.157 nan 8.230 nan 0.000 0.460 93 T N -4.104 110.467 114.554 0.029 0.000 2.910 93 T HA 0.229 4.575 4.350 -0.006 0.000 0.287 93 T C 0.962 175.729 174.700 0.113 0.000 1.050 93 T CA -0.031 62.101 62.100 0.054 0.000 1.011 93 T CB 1.542 70.435 68.868 0.042 0.000 1.195 93 T HN 0.727 nan 8.240 nan 0.000 0.540 94 T N -2.106 112.483 114.554 0.059 0.000 2.881 94 T HA 0.053 4.399 4.350 -0.006 0.000 0.270 94 T C 2.261 177.039 174.700 0.129 0.000 1.068 94 T CA 1.347 63.489 62.100 0.070 0.000 1.131 94 T CB -1.227 67.619 68.868 -0.037 0.000 0.871 94 T HN 0.891 nan 8.240 nan 0.000 0.479 95 G N 1.708 110.553 108.800 0.074 0.000 2.450 95 G HA2 -0.242 3.715 3.960 -0.006 0.000 0.220 95 G HA3 -0.242 3.715 3.960 -0.006 0.000 0.220 95 G C 1.494 176.411 174.900 0.029 0.000 1.130 95 G CA 0.895 46.022 45.100 0.046 0.000 0.760 95 G HN 0.638 nan 8.290 nan 0.000 0.557 96 N N 0.093 118.806 118.700 0.022 0.000 2.120 96 N HA -0.073 4.663 4.740 -0.006 0.000 0.188 96 N C 1.813 177.219 175.510 -0.173 0.000 1.024 96 N CA 1.289 54.282 53.050 -0.096 0.000 0.852 96 N CB -0.317 37.995 38.487 -0.291 0.000 1.003 96 N HN 0.403 nan 8.380 nan 0.000 0.424 97 F N 1.245 121.141 119.950 -0.090 0.000 2.163 97 F HA -0.025 4.500 4.527 -0.004 0.000 0.297 97 F C 2.286 178.139 175.800 0.089 0.000 1.094 97 F CA 0.832 58.818 58.000 -0.022 0.000 1.290 97 F CB -0.259 38.732 39.000 -0.015 0.000 1.017 97 F HN 0.029 nan 8.300 nan 0.000 0.483 98 E N 0.544 120.871 120.200 0.211 0.000 2.070 98 E HA -0.265 4.082 4.350 -0.006 0.000 0.197 98 E C 2.079 178.748 176.600 0.114 0.000 1.004 98 E CA 1.642 58.130 56.400 0.148 0.000 0.805 98 E CB -0.198 29.545 29.700 0.073 0.000 0.744 98 E HN 0.408 nan 8.360 nan 0.000 0.451 99 K N 0.302 120.690 120.400 -0.019 0.000 2.057 99 K HA -0.145 4.171 4.320 -0.006 0.000 0.206 99 K C 2.212 178.850 176.600 0.064 0.000 1.050 99 K CA 0.702 56.899 56.287 -0.150 0.000 0.935 99 K CB -0.186 31.935 32.500 -0.632 0.000 0.715 99 K HN 0.029 nan 8.250 nan 0.000 0.439 100 L N 0.576 121.644 121.223 -0.258 0.000 2.012 100 L HA -0.159 4.177 4.340 -0.006 0.000 0.210 100 L C 1.813 178.487 176.870 -0.327 0.000 1.073 100 L CA 1.778 56.183 54.840 -0.725 0.000 0.748 100 L CB -0.474 40.940 42.059 -1.075 0.000 0.891 100 L HN 0.050 nan 8.230 nan 0.000 0.431 101 F N -1.747 118.196 119.950 -0.012 0.000 2.325 101 F HA -0.100 4.424 4.527 -0.004 0.000 0.299 101 F C 2.304 178.196 175.800 0.153 0.000 1.090 101 F CA 1.124 59.185 58.000 0.101 0.000 1.392 101 F CB -0.554 38.518 39.000 0.119 0.000 1.053 101 F HN -0.121 nan 8.300 nan 0.000 0.521 102 V N -0.038 120.056 119.914 0.300 0.000 2.295 102 V HA -0.331 3.785 4.120 -0.006 0.000 0.246 102 V C 2.571 178.830 176.094 0.275 0.000 1.049 102 V CA 1.926 64.399 62.300 0.288 0.000 1.024 102 V CB -1.239 30.775 31.823 0.318 0.000 0.648 102 V HN 0.355 nan 8.190 nan 0.000 0.447 103 A N -0.430 122.581 122.820 0.319 0.000 1.902 103 A HA -0.191 4.126 4.320 -0.006 0.000 0.217 103 A C 2.246 179.938 177.584 0.179 0.000 1.181 103 A CA 2.075 54.272 52.037 0.268 0.000 0.623 103 A CB -0.558 18.670 19.000 0.380 0.000 0.818 103 A HN 0.524 nan 8.150 nan 0.000 0.443 104 L N -0.271 121.014 121.223 0.103 0.000 2.017 104 L HA -0.135 4.201 4.340 -0.006 0.000 0.208 104 L C 2.330 179.262 176.870 0.103 0.000 1.073 104 L CA 1.668 56.531 54.840 0.038 0.000 0.745 104 L CB -0.233 41.773 42.059 -0.088 0.000 0.894 104 L HN 0.186 nan 8.230 nan 0.000 0.432 105 V N 0.168 120.193 119.914 0.184 0.000 2.343 105 V HA -0.267 3.850 4.120 -0.006 0.000 0.247 105 V C 2.444 178.629 176.094 0.152 0.000 1.051 105 V CA 2.100 64.518 62.300 0.196 0.000 1.036 105 V CB -0.562 31.415 31.823 0.258 0.000 0.654 105 V HN 0.502 nan 8.190 nan 0.000 0.451 106 E N -0.906 119.388 120.200 0.157 0.000 2.085 106 E HA -0.277 4.070 4.350 -0.006 0.000 0.194 106 E C 2.096 178.763 176.600 0.110 0.000 0.994 106 E CA 1.828 58.302 56.400 0.124 0.000 0.801 106 E CB -0.282 29.488 29.700 0.118 0.000 0.743 106 E HN 0.763 nan 8.360 nan 0.000 0.453 107 Y N 1.034 121.341 120.300 0.012 0.000 2.128 107 Y HA -0.258 4.289 4.550 -0.006 0.000 0.284 107 Y C 2.203 178.083 175.900 -0.033 0.000 1.154 107 Y CA 1.750 59.842 58.100 -0.014 0.000 1.149 107 Y CB -0.096 38.339 38.460 -0.041 0.000 0.976 107 Y HN -0.040 nan 8.280 nan 0.000 0.505 108 M N -0.274 119.330 119.600 0.007 0.000 2.117 108 M HA -0.248 4.229 4.480 -0.006 0.000 0.262 108 M C 2.250 178.581 176.300 0.052 0.000 1.065 108 M CA 1.884 57.120 55.300 -0.106 0.000 1.114 108 M CB -0.340 32.126 32.600 -0.223 0.000 1.361 108 M HN 0.203 nan 8.290 nan 0.000 0.408 109 R N -0.080 120.455 120.500 0.058 0.000 2.120 109 R HA -0.052 4.285 4.340 -0.006 0.000 0.234 109 R C 2.105 178.420 176.300 0.025 0.000 1.123 109 R CA 1.369 57.512 56.100 0.073 0.000 0.975 109 R CB -0.345 30.003 30.300 0.079 0.000 0.866 109 R HN 0.357 nan 8.270 nan 0.000 0.446 110 A N 1.039 123.836 122.820 -0.039 0.000 2.178 110 A HA 0.022 4.339 4.320 -0.006 0.000 0.211 110 A C 0.992 178.508 177.584 -0.114 0.000 1.157 110 A CA 0.103 52.097 52.037 -0.071 0.000 0.780 110 A CB -0.019 18.931 19.000 -0.084 0.000 0.828 110 A HN 0.325 nan 8.150 nan 0.000 0.476 111 S N -1.062 114.547 115.700 -0.151 0.000 2.593 111 S HA 0.403 4.869 4.470 -0.006 0.000 0.269 111 S C 1.262 175.863 174.600 0.002 0.000 1.334 111 S CA -0.003 58.126 58.200 -0.117 0.000 1.015 111 S CB 1.271 64.458 63.200 -0.022 0.000 0.912 111 S HN 0.479 nan 8.310 nan 0.000 0.541 112 G N 0.564 109.369 108.800 0.009 0.000 2.484 112 G HA2 0.032 3.989 3.960 -0.006 0.000 0.218 112 G HA3 0.032 3.989 3.960 -0.006 0.000 0.218 112 G C 0.560 175.465 174.900 0.007 0.000 1.130 112 G CA -0.008 45.098 45.100 0.011 0.000 0.784 112 G HN 0.807 nan 8.290 nan 0.000 0.543 113 Q N 1.297 121.111 119.800 0.023 0.000 2.293 113 Q HA 0.265 4.602 4.340 -0.006 0.000 0.251 113 Q C -0.205 175.670 176.000 -0.209 0.000 0.930 113 Q CA -0.228 55.498 55.803 -0.127 0.000 0.893 113 Q CB 1.093 29.701 28.738 -0.217 0.000 1.215 113 Q HN 0.179 nan 8.270 nan 0.000 0.425 114 S N 2.311 117.853 115.700 -0.263 0.000 3.919 114 S HA 0.309 4.776 4.470 -0.006 0.000 0.245 114 S C -0.469 174.039 174.600 -0.153 0.000 1.344 114 S CA -0.676 57.444 58.200 -0.134 0.000 0.896 114 S CB -0.891 62.261 63.200 -0.079 0.000 1.557 114 S HN 0.373 nan 8.310 nan 0.000 0.468 115 F N 1.509 121.499 119.950 0.067 0.000 2.380 115 F HA 0.293 4.816 4.527 -0.006 0.000 0.325 115 F C 1.165 177.076 175.800 0.186 0.000 1.136 115 F CA -0.858 57.212 58.000 0.116 0.000 1.171 115 F CB 0.585 39.628 39.000 0.072 0.000 1.230 115 F HN 0.329 nan 8.300 nan 0.000 0.554 116 D N 0.861 121.568 120.400 0.512 0.000 2.619 116 D HA 0.102 4.739 4.640 -0.006 0.000 0.224 116 D C 0.804 177.419 176.300 0.525 0.000 1.133 116 D CA 0.204 54.451 54.000 0.411 0.000 1.017 116 D CB 0.199 41.204 40.800 0.342 0.000 1.077 116 D HN 0.405 nan 8.370 nan 0.000 0.503 117 S N 1.665 117.620 115.700 0.425 0.000 2.382 117 S HA -0.206 4.261 4.470 -0.006 0.000 0.228 117 S C 1.809 176.616 174.600 0.346 0.000 1.027 117 S CA 0.939 59.380 58.200 0.401 0.000 0.991 117 S CB 0.004 63.362 63.200 0.264 0.000 0.823 117 S HN 0.586 nan 8.310 nan 0.000 0.469 118 Q N 0.851 120.794 119.800 0.239 0.000 2.124 118 Q HA -0.051 4.286 4.340 -0.006 0.000 0.202 118 Q C 2.337 178.411 176.000 0.123 0.000 0.977 118 Q CA 1.408 57.307 55.803 0.160 0.000 0.850 118 Q CB -0.274 28.527 28.738 0.104 0.000 0.901 118 Q HN 0.425 nan 8.270 nan 0.000 0.429 119 S N 0.015 115.781 115.700 0.110 0.000 2.383 119 S HA -0.129 4.338 4.470 -0.006 0.000 0.227 119 S C 1.282 175.809 174.600 -0.121 0.000 1.026 119 S CA 0.836 58.979 58.200 -0.095 0.000 0.981 119 S CB -0.243 62.859 63.200 -0.164 0.000 0.818 119 S HN 0.449 nan 8.310 nan 0.000 0.472 120 W N 1.893 123.364 121.300 0.286 0.000 2.388 120 W HA -0.062 4.596 4.660 -0.003 0.000 0.294 120 W C 2.131 178.836 176.519 0.310 0.000 1.212 120 W CA 0.873 58.461 57.345 0.405 0.000 1.271 120 W CB -0.567 29.125 29.460 0.387 0.000 1.126 120 W HN 0.370 nan 8.180 nan 0.000 0.535 121 D N -0.102 120.520 120.400 0.369 0.000 2.097 121 D HA -0.171 4.465 4.640 -0.006 0.000 0.195 121 D C 2.159 178.511 176.300 0.088 0.000 0.989 121 D CA 1.574 55.713 54.000 0.231 0.000 0.827 121 D CB -0.022 40.885 40.800 0.178 0.000 0.966 121 D HN -0.051 nan 8.370 nan 0.000 0.456 122 R N -0.882 119.633 120.500 0.025 0.000 2.083 122 R HA -0.123 4.213 4.340 -0.006 0.000 0.237 122 R C 2.387 178.610 176.300 -0.128 0.000 1.137 122 R CA 1.375 57.432 56.100 -0.072 0.000 0.951 122 R CB -0.636 29.592 30.300 -0.120 0.000 0.851 122 R HN 0.321 nan 8.270 nan 0.000 0.434 123 F N 0.754 120.512 119.950 -0.320 0.000 2.095 123 F HA -0.171 4.352 4.527 -0.008 0.000 0.298 123 F C 2.168 177.712 175.800 -0.427 0.000 1.104 123 F CA 1.746 59.518 58.000 -0.380 0.000 1.232 123 F CB -0.470 38.302 39.000 -0.379 0.000 0.987 123 F HN 0.043 nan 8.300 nan 0.000 0.475 124 G N 0.226 108.693 108.800 -0.556 0.000 2.418 124 G HA2 -0.272 3.685 3.960 -0.006 0.000 0.217 124 G HA3 -0.272 3.685 3.960 -0.006 0.000 0.217 124 G C 1.660 176.228 174.900 -0.554 0.000 1.158 124 G CA 0.955 45.440 45.100 -1.025 0.000 0.771 124 G HN 0.338 nan 8.290 nan 0.000 0.545 125 K N 0.307 120.534 120.400 -0.288 0.000 2.026 125 K HA -0.085 4.232 4.320 -0.006 0.000 0.208 125 K C 2.395 178.846 176.600 -0.248 0.000 1.048 125 K CA 1.299 57.469 56.287 -0.195 0.000 0.929 125 K CB -0.159 32.274 32.500 -0.113 0.000 0.713 125 K HN 0.133 nan 8.250 nan 0.000 0.439 126 N N 1.094 119.617 118.700 -0.294 0.000 2.223 126 N HA -0.145 4.592 4.740 -0.006 0.000 0.185 126 N C 1.710 177.003 175.510 -0.361 0.000 1.016 126 N CA 0.763 53.644 53.050 -0.281 0.000 0.863 126 N CB -0.226 38.115 38.487 -0.244 0.000 0.983 126 N HN 0.059 nan 8.380 nan 0.000 0.429 127 L N 0.709 121.591 121.223 -0.569 0.000 2.056 127 L HA -0.021 4.315 4.340 -0.006 0.000 0.207 127 L C 1.996 178.619 176.870 -0.412 0.000 1.078 127 L CA 1.147 55.642 54.840 -0.576 0.000 0.749 127 L CB -0.563 40.974 42.059 -0.870 0.000 0.901 127 L HN -0.124 nan 8.230 nan 0.000 0.433 128 V N -0.742 118.961 119.914 -0.353 0.000 2.332 128 V HA -0.298 3.819 4.120 -0.006 0.000 0.248 128 V C 2.595 178.566 176.094 -0.205 0.000 1.055 128 V CA 1.960 64.115 62.300 -0.242 0.000 1.038 128 V CB -0.685 31.051 31.823 -0.146 0.000 0.651 128 V HN 0.531 nan 8.190 nan 0.000 0.450 129 S N 0.103 115.689 115.700 -0.189 0.000 2.370 129 S HA -0.194 4.272 4.470 -0.006 0.000 0.226 129 S C 2.160 176.670 174.600 -0.151 0.000 1.033 129 S CA 1.480 59.592 58.200 -0.147 0.000 1.011 129 S CB -0.471 62.650 63.200 -0.132 0.000 0.852 129 S HN 0.675 nan 8.310 nan 0.000 0.457 130 A N 1.230 123.939 122.820 -0.185 0.000 1.929 130 A HA 0.090 4.407 4.320 -0.006 0.000 0.216 130 A C 2.092 179.569 177.584 -0.178 0.000 1.176 130 A CA 0.885 52.821 52.037 -0.168 0.000 0.628 130 A CB -0.620 18.273 19.000 -0.178 0.000 0.816 130 A HN 0.441 nan 8.150 nan 0.000 0.444 131 L N -0.502 120.578 121.223 -0.239 0.000 2.046 131 L HA -0.173 4.163 4.340 -0.006 0.000 0.208 131 L C 2.856 179.620 176.870 -0.176 0.000 1.077 131 L CA 1.483 56.168 54.840 -0.260 0.000 0.747 131 L CB -0.502 41.304 42.059 -0.421 0.000 0.896 131 L HN 0.312 nan 8.230 nan 0.000 0.432 132 S N -0.790 114.820 115.700 -0.150 0.000 2.356 132 S HA -0.217 4.249 4.470 -0.006 0.000 0.223 132 S C 2.218 176.767 174.600 -0.085 0.000 1.032 132 S CA 1.646 59.785 58.200 -0.103 0.000 1.005 132 S CB -0.251 62.896 63.200 -0.089 0.000 0.867 132 S HN 0.441 nan 8.310 nan 0.000 0.449 133 S N 1.472 117.118 115.700 -0.090 0.000 2.383 133 S HA -0.073 4.393 4.470 -0.006 0.000 0.229 133 S C 1.756 176.315 174.600 -0.068 0.000 1.030 133 S CA 1.211 59.367 58.200 -0.074 0.000 1.002 133 S CB -0.358 62.796 63.200 -0.076 0.000 0.829 133 S HN 0.523 nan 8.310 nan 0.000 0.467 134 A N -0.549 122.222 122.820 -0.081 0.000 2.238 134 A HA 0.497 4.814 4.320 -0.006 0.000 0.208 134 A C 1.585 179.133 177.584 -0.061 0.000 1.177 134 A CA 0.885 52.880 52.037 -0.070 0.000 0.804 134 A CB -0.916 18.035 19.000 -0.082 0.000 0.823 134 A HN 1.405 nan 8.150 nan 0.000 0.482 135 G N -1.669 107.093 108.800 -0.062 0.000 2.163 135 G HA2 -0.216 3.740 3.960 -0.006 0.000 0.213 135 G HA3 -0.216 3.740 3.960 -0.006 0.000 0.213 135 G C 0.191 175.064 174.900 -0.046 0.000 0.991 135 G CA 0.118 45.191 45.100 -0.046 0.000 0.653 135 G HN 0.559 nan 8.290 nan 0.000 0.518 136 M N 1.241 120.800 119.600 -0.067 0.000 2.228 136 M HA 0.464 4.941 4.480 -0.006 0.000 0.351 136 M C 0.908 177.181 176.300 -0.045 0.000 1.233 136 M CA 0.095 55.358 55.300 -0.061 0.000 1.129 136 M CB 0.383 32.917 32.600 -0.109 0.000 1.604 136 M HN 0.177 nan 8.290 nan 0.000 0.457 137 K N 0.000 120.388 120.400 -0.020 0.000 2.780 137 K HA 0.000 4.317 4.320 -0.006 0.000 0.191 137 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 137 K CB 0.000 32.501 32.500 0.002 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543