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 3lb2_1_A 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 3.941 3.960 -0.031 0.000 0.244 1 G C 0.000 175.022 174.900 0.204 0.000 0.946 1 G CA 0.000 45.183 45.100 0.138 0.000 0.502 2 F N 1.104 121.057 119.950 0.005 0.000 2.095 2 F HA 0.029 4.535 4.527 -0.034 0.000 0.298 2 F C 2.698 178.496 175.800 -0.004 0.000 1.104 2 F CA 2.243 60.198 58.000 -0.075 0.000 1.232 2 F CB 0.199 39.012 39.000 -0.312 0.000 0.987 2 F HN 0.219 nan 8.300 nan 0.000 0.475 3 K N 0.071 120.514 120.400 0.072 0.000 2.057 3 K HA -0.233 4.068 4.320 -0.031 0.000 0.207 3 K C 2.044 178.639 176.600 -0.009 0.000 1.049 3 K CA 1.556 57.836 56.287 -0.011 0.000 0.931 3 K CB -0.832 31.688 32.500 0.033 0.000 0.714 3 K HN 0.336 nan 8.250 nan 0.000 0.440 4 Q N 1.754 121.572 119.800 0.031 0.000 2.124 4 Q HA -0.145 4.177 4.340 -0.031 0.000 0.202 4 Q C 1.275 177.296 176.000 0.035 0.000 0.977 4 Q CA 1.788 57.606 55.803 0.024 0.000 0.850 4 Q CB -0.209 28.541 28.738 0.021 0.000 0.901 4 Q HN 0.196 nan 8.270 nan 0.000 0.429 5 D N -0.090 120.378 120.400 0.113 0.000 2.123 5 D HA -0.152 4.470 4.640 -0.031 0.000 0.196 5 D C 1.877 178.254 176.300 0.128 0.000 0.992 5 D CA 1.355 55.490 54.000 0.224 0.000 0.833 5 D CB -0.231 40.936 40.800 0.612 0.000 0.954 5 D HN 0.394 nan 8.370 nan 0.000 0.455 6 I N 1.176 121.779 120.570 0.055 0.000 2.208 6 I HA -0.288 3.863 4.170 -0.031 0.000 0.245 6 I C 2.489 178.605 176.117 -0.002 0.000 1.097 6 I CA 1.188 62.490 61.300 0.002 0.000 1.363 6 I CB -0.268 37.675 38.000 -0.096 0.000 1.051 6 I HN -0.061 nan 8.210 nan 0.000 0.413 7 A N 0.308 123.126 122.820 -0.002 0.000 1.902 7 A HA -0.198 4.103 4.320 -0.031 0.000 0.217 7 A C 2.393 179.980 177.584 0.005 0.000 1.181 7 A CA 2.425 54.464 52.037 0.003 0.000 0.623 7 A CB -1.089 17.913 19.000 0.002 0.000 0.818 7 A HN 0.385 nan 8.150 nan 0.000 0.443 8 T N 0.584 115.129 114.554 -0.015 0.000 2.652 8 T HA -0.128 4.204 4.350 -0.031 0.000 0.267 8 T C 1.822 176.494 174.700 -0.046 0.000 1.039 8 T CA 1.542 63.622 62.100 -0.033 0.000 1.153 8 T CB -0.308 68.484 68.868 -0.127 0.000 0.863 8 T HN 0.305 nan 8.240 nan 0.000 0.428 9 I N 1.254 121.732 120.570 -0.154 0.000 2.179 9 I HA -0.112 4.039 4.170 -0.031 0.000 0.242 9 I C 2.582 178.724 176.117 0.041 0.000 1.088 9 I CA 1.464 62.632 61.300 -0.219 0.000 1.357 9 I CB -1.041 36.817 38.000 -0.236 0.000 1.051 9 I HN 0.240 nan 8.210 nan 0.000 0.409 10 R N 0.490 121.009 120.500 0.032 0.000 2.105 10 R HA -0.136 4.186 4.340 -0.031 0.000 0.239 10 R C 2.342 178.686 176.300 0.073 0.000 1.135 10 R CA 1.388 57.521 56.100 0.054 0.000 0.967 10 R CB -0.701 29.621 30.300 0.036 0.000 0.861 10 R HN 0.472 nan 8.270 nan 0.000 0.442 11 G N 0.325 109.175 108.800 0.084 0.000 2.450 11 G HA2 -0.232 3.710 3.960 -0.031 0.000 0.220 11 G HA3 -0.232 3.710 3.960 -0.031 0.000 0.220 11 G C 0.587 175.549 174.900 0.102 0.000 1.130 11 G CA 0.787 45.938 45.100 0.085 0.000 0.760 11 G HN 0.217 nan 8.290 nan 0.000 0.557 12 D N -0.928 119.578 120.400 0.177 0.000 2.938 12 D HA 0.197 4.819 4.640 -0.031 0.000 0.369 12 D C 1.500 177.887 176.300 0.145 0.000 1.301 12 D CA -0.612 53.463 54.000 0.125 0.000 0.805 12 D CB 0.226 41.067 40.800 0.068 0.000 1.161 12 D HN -0.017 nan 8.370 nan 0.000 0.474 13 L N 1.096 122.380 121.223 0.103 0.000 2.012 13 L HA -0.025 4.297 4.340 -0.031 0.000 0.210 13 L C 2.268 179.129 176.870 -0.016 0.000 1.073 13 L CA 1.854 56.738 54.840 0.073 0.000 0.748 13 L CB -0.308 41.782 42.059 0.052 0.000 0.891 13 L HN 0.136 nan 8.230 nan 0.000 0.431 14 R N -1.323 119.153 120.500 -0.040 0.000 2.083 14 R HA -0.173 4.148 4.340 -0.031 0.000 0.237 14 R C 2.084 178.300 176.300 -0.140 0.000 1.137 14 R CA 2.322 58.368 56.100 -0.089 0.000 0.951 14 R CB -0.551 29.716 30.300 -0.056 0.000 0.851 14 R HN 0.448 nan 8.270 nan 0.000 0.434 15 T N -0.298 114.171 114.554 -0.142 0.000 2.737 15 T HA -0.127 4.204 4.350 -0.031 0.000 0.265 15 T C 1.470 175.999 174.700 -0.284 0.000 1.038 15 T CA 1.559 63.531 62.100 -0.213 0.000 1.144 15 T CB -0.441 68.264 68.868 -0.271 0.000 0.866 15 T HN 0.241 nan 8.240 nan 0.000 0.434 16 Y N 1.642 121.825 120.300 -0.195 0.000 2.181 16 Y HA 0.011 4.543 4.550 -0.031 0.000 0.288 16 Y C 2.755 178.265 175.900 -0.649 0.000 1.146 16 Y CA 0.533 58.439 58.100 -0.324 0.000 1.164 16 Y CB -0.968 37.355 38.460 -0.229 0.000 0.982 16 Y HN 0.199 nan 8.280 nan 0.000 0.515 17 A N -0.052 122.427 122.820 -0.569 0.000 1.877 17 A HA -0.276 4.026 4.320 -0.031 0.000 0.216 17 A C 2.127 179.246 177.584 -0.776 0.000 1.186 17 A CA 1.995 53.338 52.037 -1.157 0.000 0.620 17 A CB -0.775 17.829 19.000 -0.661 0.000 0.822 17 A HN 0.543 nan 8.150 nan 0.000 0.443 18 Q N -0.664 118.883 119.800 -0.421 0.000 2.084 18 Q HA -0.190 4.131 4.340 -0.031 0.000 0.202 18 Q C 1.667 177.596 176.000 -0.118 0.000 0.978 18 Q CA 1.492 57.175 55.803 -0.200 0.000 0.844 18 Q CB -0.262 28.451 28.738 -0.042 0.000 0.898 18 Q HN 0.599 nan 8.270 nan 0.000 0.426 19 D N 0.607 120.871 120.400 -0.227 0.000 2.104 19 D HA -0.142 4.479 4.640 -0.031 0.000 0.194 19 D C 1.772 177.839 176.300 -0.388 0.000 0.994 19 D CA 1.102 54.961 54.000 -0.235 0.000 0.830 19 D CB -0.115 40.530 40.800 -0.259 0.000 0.959 19 D HN 0.212 nan 8.370 nan 0.000 0.452 20 I N -0.288 119.911 120.570 -0.618 0.000 2.286 20 I HA -0.195 3.956 4.170 -0.031 0.000 0.245 20 I C 2.096 178.146 176.117 -0.112 0.000 1.104 20 I CA 0.436 61.408 61.300 -0.548 0.000 1.397 20 I CB -0.151 37.489 38.000 -0.599 0.000 1.072 20 I HN -0.082 nan 8.210 nan 0.000 0.417 21 F N 1.664 121.494 119.950 -0.200 0.000 2.134 21 F HA -0.190 4.317 4.527 -0.033 0.000 0.299 21 F C 2.153 178.004 175.800 0.085 0.000 1.097 21 F CA 1.639 59.657 58.000 0.031 0.000 1.264 21 F CB -0.281 38.679 39.000 -0.066 0.000 1.001 21 F HN -0.112 nan 8.300 nan 0.000 0.479 22 L N -0.290 120.913 121.223 -0.034 0.000 2.093 22 L HA -0.172 4.150 4.340 -0.031 0.000 0.208 22 L C 2.780 179.589 176.870 -0.103 0.000 1.085 22 L CA 1.057 55.835 54.840 -0.103 0.000 0.755 22 L CB -1.184 40.878 42.059 0.005 0.000 0.904 22 L HN 0.223 nan 8.230 nan 0.000 0.435 23 A N 0.019 122.815 122.820 -0.039 0.000 1.908 23 A HA -0.279 4.022 4.320 -0.031 0.000 0.218 23 A C 2.167 179.783 177.584 0.054 0.000 1.181 23 A CA 1.646 53.697 52.037 0.023 0.000 0.627 23 A CB -0.804 18.248 19.000 0.087 0.000 0.818 23 A HN 0.412 nan 8.150 nan 0.000 0.445 24 F N 0.798 120.686 119.950 -0.104 0.000 2.075 24 F HA -0.143 4.366 4.527 -0.029 0.000 0.297 24 F C 1.885 177.651 175.800 -0.057 0.000 1.113 24 F CA 1.711 59.688 58.000 -0.039 0.000 1.218 24 F CB -0.582 38.369 39.000 -0.083 0.000 0.984 24 F HN 0.140 nan 8.300 nan 0.000 0.472 25 L N 0.153 121.083 121.223 -0.489 0.000 2.131 25 L HA -0.230 4.091 4.340 -0.031 0.000 0.210 25 L C 2.175 178.883 176.870 -0.271 0.000 1.092 25 L CA 1.125 55.662 54.840 -0.505 0.000 0.759 25 L CB -0.872 40.898 42.059 -0.482 0.000 0.903 25 L HN 0.197 nan 8.230 nan 0.000 0.435 26 N N 0.281 118.866 118.700 -0.191 0.000 2.216 26 N HA -0.171 4.551 4.740 -0.031 0.000 0.183 26 N C 1.787 177.198 175.510 -0.164 0.000 1.017 26 N CA 1.090 54.057 53.050 -0.137 0.000 0.861 26 N CB -0.047 38.387 38.487 -0.090 0.000 0.986 26 N HN 0.317 nan 8.380 nan 0.000 0.428 27 K N -0.472 119.804 120.400 -0.208 0.000 2.116 27 K HA -0.043 4.258 4.320 -0.031 0.000 0.203 27 K C -0.249 175.987 176.600 -0.605 0.000 1.052 27 K CA 0.909 56.955 56.287 -0.402 0.000 0.952 27 K CB 0.166 32.390 32.500 -0.460 0.000 0.729 27 K HN 0.107 nan 8.250 nan 0.000 0.446 28 Y N 0.359 120.565 120.300 -0.157 0.000 2.658 28 Y HA 0.266 4.800 4.550 -0.026 0.000 0.362 28 Y C -2.078 173.687 175.900 -0.225 0.000 1.017 28 Y CA -2.503 55.495 58.100 -0.171 0.000 1.134 28 Y CB 1.377 39.721 38.460 -0.193 0.000 1.144 28 Y HN 0.103 nan 8.280 nan 0.000 0.655 29 P HA -0.208 nan 4.420 nan 0.000 0.219 29 P C 1.168 178.454 177.300 -0.024 0.000 1.146 29 P CA 1.746 64.807 63.100 -0.064 0.000 0.808 29 P CB 0.376 32.046 31.700 -0.050 0.000 0.779 30 D N 0.520 120.927 120.400 0.010 0.000 2.221 30 D HA -0.206 4.415 4.640 -0.031 0.000 0.204 30 D C 1.389 177.705 176.300 0.026 0.000 0.982 30 D CA 1.120 55.129 54.000 0.016 0.000 0.857 30 D CB -0.695 40.127 40.800 0.036 0.000 0.934 30 D HN 0.136 nan 8.370 nan 0.000 0.475 31 E N 0.440 120.669 120.200 0.049 0.000 2.347 31 E HA -0.107 4.225 4.350 -0.031 0.000 0.196 31 E C 2.072 178.877 176.600 0.342 0.000 1.008 31 E CA 0.071 56.589 56.400 0.197 0.000 0.852 31 E CB -0.258 29.416 29.700 -0.044 0.000 0.783 31 E HN 0.471 nan 8.360 nan 0.000 0.505 32 R N 1.632 122.253 120.500 0.202 0.000 2.193 32 R HA -0.116 4.205 4.340 -0.031 0.000 0.229 32 R C 2.285 178.765 176.300 0.301 0.000 1.110 32 R CA 1.007 57.317 56.100 0.351 0.000 0.988 32 R CB -0.051 30.358 30.300 0.182 0.000 0.871 32 R HN 0.116 nan 8.270 nan 0.000 0.458 33 R N -1.093 119.442 120.500 0.059 0.000 2.193 33 R HA -0.162 4.160 4.340 -0.031 0.000 0.229 33 R C 0.862 177.043 176.300 -0.198 0.000 1.110 33 R CA 1.398 57.435 56.100 -0.105 0.000 0.988 33 R CB -0.539 29.621 30.300 -0.232 0.000 0.871 33 R HN 0.294 nan 8.270 nan 0.000 0.458 34 Y N 0.279 120.511 120.300 -0.114 0.000 2.561 34 Y HA 0.101 4.636 4.550 -0.024 0.000 0.291 34 Y C 0.140 175.656 175.900 -0.641 0.000 1.141 34 Y CA 0.304 58.142 58.100 -0.437 0.000 1.303 34 Y CB 0.213 38.259 38.460 -0.690 0.000 1.015 34 Y HN -0.056 nan 8.280 nan 0.000 0.547 35 F N 0.377 120.431 119.950 0.174 0.000 2.449 35 F HA 0.287 4.795 4.527 -0.031 0.000 0.344 35 F C 1.100 176.853 175.800 -0.079 0.000 1.180 35 F CA -1.325 56.676 58.000 0.003 0.000 1.209 35 F CB 0.422 39.496 39.000 0.123 0.000 1.440 35 F HN -0.099 nan 8.300 nan 0.000 0.526 36 K N 0.045 120.454 120.400 0.015 0.000 2.209 36 K HA -0.221 4.081 4.320 -0.031 0.000 0.204 36 K C 0.948 177.561 176.600 0.022 0.000 1.048 36 K CA 2.143 58.440 56.287 0.016 0.000 0.940 36 K CB -0.426 32.068 32.500 -0.010 0.000 0.729 36 K HN 0.689 nan 8.250 nan 0.000 0.451 37 N N -0.892 117.777 118.700 -0.051 0.000 2.515 37 N HA -0.110 4.611 4.740 -0.031 0.000 0.185 37 N C 0.580 176.215 175.510 0.208 0.000 1.109 37 N CA 0.084 53.138 53.050 0.006 0.000 0.903 37 N CB 0.027 38.489 38.487 -0.042 0.000 0.969 37 N HN 0.119 nan 8.380 nan 0.000 0.450 38 Y N 0.643 121.059 120.300 0.193 0.000 2.449 38 Y HA 0.333 4.864 4.550 -0.031 0.000 0.254 38 Y C 0.701 176.663 175.900 0.105 0.000 1.140 38 Y CA -1.327 56.871 58.100 0.163 0.000 1.272 38 Y CB -0.267 38.360 38.460 0.279 0.000 1.114 38 Y HN -0.118 nan 8.280 nan 0.000 0.525 39 V N 0.991 121.042 119.914 0.229 0.000 2.599 39 V HA 0.288 4.389 4.120 -0.031 0.000 0.300 39 V C 1.311 177.457 176.094 0.087 0.000 1.034 39 V CA 0.951 63.331 62.300 0.133 0.000 1.115 39 V CB 0.236 32.113 31.823 0.091 0.000 0.934 39 V HN 0.687 nan 8.190 nan 0.000 0.485 40 G N 3.661 112.494 108.800 0.055 0.000 2.160 40 G HA2 -0.206 3.735 3.960 -0.031 0.000 0.251 40 G HA3 -0.206 3.735 3.960 -0.031 0.000 0.251 40 G C 0.039 174.948 174.900 0.015 0.000 1.008 40 G CA -0.026 45.090 45.100 0.027 0.000 0.724 40 G HN 0.556 nan 8.290 nan 0.000 0.514 41 K N 0.900 121.308 120.400 0.013 0.000 2.292 41 K HA 0.579 4.881 4.320 -0.031 0.000 0.257 41 K C 0.715 177.275 176.600 -0.068 0.000 0.940 41 K CA -0.010 56.262 56.287 -0.025 0.000 0.811 41 K CB 1.865 34.351 32.500 -0.023 0.000 1.120 41 K HN 0.535 nan 8.250 nan 0.000 0.428 42 S N 0.110 115.763 115.700 -0.078 0.000 2.596 42 S HA -0.045 4.406 4.470 -0.031 0.000 0.260 42 S C 1.087 175.593 174.600 -0.156 0.000 1.336 42 S CA 0.404 58.548 58.200 -0.094 0.000 0.993 42 S CB 0.644 63.800 63.200 -0.073 0.000 0.923 42 S HN 0.674 nan 8.310 nan 0.000 0.567 43 D N 0.515 120.825 120.400 -0.150 0.000 2.117 43 D HA -0.212 4.410 4.640 -0.031 0.000 0.197 43 D C 1.740 177.912 176.300 -0.213 0.000 0.987 43 D CA 1.203 55.081 54.000 -0.203 0.000 0.829 43 D CB -0.199 40.526 40.800 -0.125 0.000 0.961 43 D HN 0.468 nan 8.370 nan 0.000 0.460 44 Q N -0.041 119.677 119.800 -0.136 0.000 2.119 44 Q HA -0.146 4.176 4.340 -0.031 0.000 0.201 44 Q C 2.132 178.057 176.000 -0.125 0.000 0.972 44 Q CA 1.443 57.181 55.803 -0.109 0.000 0.847 44 Q CB -0.366 28.331 28.738 -0.069 0.000 0.903 44 Q HN 0.548 nan 8.270 nan 0.000 0.433 45 E N 0.811 120.933 120.200 -0.131 0.000 2.058 45 E HA -0.132 4.200 4.350 -0.031 0.000 0.194 45 E C 2.071 178.559 176.600 -0.188 0.000 0.997 45 E CA 0.859 57.187 56.400 -0.120 0.000 0.801 45 E CB -0.225 29.420 29.700 -0.091 0.000 0.746 45 E HN 0.258 nan 8.360 nan 0.000 0.450 46 L N 0.297 121.308 121.223 -0.354 0.000 2.012 46 L HA -0.224 4.097 4.340 -0.031 0.000 0.210 46 L C 2.423 178.962 176.870 -0.552 0.000 1.073 46 L CA 1.661 56.086 54.840 -0.691 0.000 0.748 46 L CB -0.397 40.824 42.059 -1.397 0.000 0.891 46 L HN 0.102 nan 8.230 nan 0.000 0.431 47 K N -0.491 119.692 120.400 -0.362 0.000 2.362 47 K HA -0.063 4.239 4.320 -0.031 0.000 0.200 47 K C 1.870 178.473 176.600 0.005 0.000 1.046 47 K CA 1.085 57.342 56.287 -0.050 0.000 0.952 47 K CB -0.026 32.461 32.500 -0.022 0.000 0.753 47 K HN 0.221 nan 8.250 nan 0.000 0.466 48 S N 0.523 116.198 115.700 -0.042 0.000 2.593 48 S HA 0.138 4.589 4.470 -0.031 0.000 0.217 48 S C 0.503 175.112 174.600 0.014 0.000 0.966 48 S CA 0.272 58.466 58.200 -0.010 0.000 0.914 48 S CB 0.090 63.275 63.200 -0.025 0.000 0.776 48 S HN 0.200 nan 8.310 nan 0.000 0.523 49 M N 1.228 120.846 119.600 0.030 0.000 2.113 49 M HA 0.400 4.861 4.480 -0.031 0.000 0.352 49 M C 1.276 177.641 176.300 0.107 0.000 1.170 49 M CA -0.502 54.839 55.300 0.069 0.000 1.053 49 M CB 1.334 33.989 32.600 0.092 0.000 1.601 49 M HN 0.170 nan 8.290 nan 0.000 0.459 50 A N 4.026 126.892 122.820 0.075 0.000 1.892 50 A HA -0.172 4.130 4.320 -0.031 0.000 0.218 50 A C 1.934 179.563 177.584 0.074 0.000 1.188 50 A CA 1.784 53.861 52.037 0.067 0.000 0.631 50 A CB -0.325 18.701 19.000 0.044 0.000 0.822 50 A HN 0.860 nan 8.150 nan 0.000 0.447 51 K N -1.868 118.570 120.400 0.063 0.000 2.288 51 K HA -0.002 4.299 4.320 -0.031 0.000 0.201 51 K C 1.665 178.228 176.600 -0.062 0.000 1.048 51 K CA 0.995 57.279 56.287 -0.004 0.000 0.956 51 K CB -0.240 32.228 32.500 -0.053 0.000 0.746 51 K HN 0.527 nan 8.250 nan 0.000 0.461 52 F N 1.587 121.497 119.950 -0.068 0.000 2.075 52 F HA -0.150 4.359 4.527 -0.029 0.000 0.297 52 F C 2.158 178.050 175.800 0.152 0.000 1.113 52 F CA 1.979 59.965 58.000 -0.024 0.000 1.218 52 F CB -0.711 38.165 39.000 -0.206 0.000 0.984 52 F HN -0.013 nan 8.300 nan 0.000 0.472 53 G N -0.857 107.996 108.800 0.088 0.000 2.402 53 G HA2 -0.321 3.620 3.960 -0.031 0.000 0.216 53 G HA3 -0.321 3.620 3.960 -0.031 0.000 0.216 53 G C 1.227 176.110 174.900 -0.027 0.000 1.162 53 G CA 1.058 46.138 45.100 -0.035 0.000 0.777 53 G HN 0.464 nan 8.290 nan 0.000 0.539 54 D N -0.032 120.399 120.400 0.051 0.000 2.084 54 D HA -0.182 4.439 4.640 -0.031 0.000 0.196 54 D C 2.389 178.744 176.300 0.092 0.000 0.985 54 D CA 1.529 55.563 54.000 0.056 0.000 0.826 54 D CB -0.173 40.661 40.800 0.057 0.000 0.978 54 D HN 0.451 nan 8.370 nan 0.000 0.456 55 H N -0.571 118.462 119.070 -0.062 0.000 2.395 55 H HA 0.013 4.550 4.556 -0.031 0.000 0.299 55 H C 1.747 176.989 175.328 -0.144 0.000 1.070 55 H CA 1.922 57.933 56.048 -0.062 0.000 1.356 55 H CB -1.206 28.561 29.762 0.008 0.000 1.401 55 H HN 0.080 nan 8.280 nan 0.000 0.524 56 T N 1.470 115.755 114.554 -0.449 0.000 2.821 56 T HA -0.161 4.171 4.350 -0.031 0.000 0.267 56 T C 1.810 176.395 174.700 -0.191 0.000 1.046 56 T CA 1.777 63.515 62.100 -0.604 0.000 1.139 56 T CB -0.120 68.194 68.868 -0.924 0.000 0.871 56 T HN 0.690 nan 8.240 nan 0.000 0.454 57 E N 1.830 121.947 120.200 -0.137 0.000 2.106 57 E HA -0.119 4.213 4.350 -0.031 0.000 0.192 57 E C 1.957 178.572 176.600 0.024 0.000 0.984 57 E CA 1.188 57.565 56.400 -0.038 0.000 0.806 57 E CB -0.304 29.373 29.700 -0.039 0.000 0.750 57 E HN 0.130 nan 8.360 nan 0.000 0.458 58 K N 0.611 121.014 120.400 0.005 0.000 2.057 58 K HA -0.025 4.276 4.320 -0.031 0.000 0.207 58 K C 2.105 178.711 176.600 0.010 0.000 1.049 58 K CA 1.199 57.496 56.287 0.017 0.000 0.931 58 K CB -0.748 31.766 32.500 0.024 0.000 0.714 58 K HN 0.130 nan 8.250 nan 0.000 0.440 59 V N 0.210 120.107 119.914 -0.029 0.000 2.255 59 V HA -0.241 3.860 4.120 -0.031 0.000 0.247 59 V C 1.963 177.984 176.094 -0.121 0.000 1.051 59 V CA 1.869 64.115 62.300 -0.090 0.000 1.018 59 V CB -0.492 31.217 31.823 -0.190 0.000 0.641 59 V HN 0.172 nan 8.190 nan 0.000 0.445 60 F N 0.424 120.313 119.950 -0.102 0.000 2.325 60 F HA -0.086 4.427 4.527 -0.022 0.000 0.299 60 F C 2.297 178.086 175.800 -0.019 0.000 1.090 60 F CA 1.562 59.520 58.000 -0.070 0.000 1.392 60 F CB -0.509 38.422 39.000 -0.114 0.000 1.053 60 F HN 0.226 nan 8.300 nan 0.000 0.521 61 N N 0.900 119.676 118.700 0.126 0.000 2.069 61 N HA -0.207 4.515 4.740 -0.031 0.000 0.191 61 N C 1.805 177.356 175.510 0.068 0.000 1.031 61 N CA 1.217 54.316 53.050 0.083 0.000 0.852 61 N CB -0.341 38.181 38.487 0.058 0.000 1.018 61 N HN 0.183 nan 8.380 nan 0.000 0.423 62 L N 0.363 121.616 121.223 0.050 0.000 2.046 62 L HA 0.026 4.347 4.340 -0.031 0.000 0.208 62 L C 2.302 179.225 176.870 0.089 0.000 1.077 62 L CA 1.546 56.421 54.840 0.059 0.000 0.747 62 L CB -0.762 41.327 42.059 0.051 0.000 0.896 62 L HN 0.394 nan 8.230 nan 0.000 0.432 63 M N -1.690 117.945 119.600 0.058 0.000 2.108 63 M HA -0.271 4.190 4.480 -0.031 0.000 0.261 63 M C 2.011 178.437 176.300 0.209 0.000 1.066 63 M CA 1.855 57.238 55.300 0.139 0.000 1.107 63 M CB -0.029 32.550 32.600 -0.035 0.000 1.356 63 M HN 0.293 nan 8.290 nan 0.000 0.406 64 M N -0.115 119.570 119.600 0.142 0.000 2.175 64 M HA -0.140 4.321 4.480 -0.031 0.000 0.264 64 M C 1.850 178.199 176.300 0.082 0.000 1.063 64 M CA 1.421 56.789 55.300 0.114 0.000 1.119 64 M CB -1.434 31.218 32.600 0.087 0.000 1.377 64 M HN 0.255 nan 8.290 nan 0.000 0.415 65 E N 0.157 120.409 120.200 0.087 0.000 2.051 65 E HA -0.124 4.207 4.350 -0.031 0.000 0.192 65 E C 2.286 178.945 176.600 0.098 0.000 0.991 65 E CA 1.234 57.679 56.400 0.075 0.000 0.799 65 E CB -0.400 29.341 29.700 0.068 0.000 0.748 65 E HN 0.315 nan 8.360 nan 0.000 0.449 66 V N 1.694 121.700 119.914 0.153 0.000 2.343 66 V HA -0.253 3.849 4.120 -0.031 0.000 0.247 66 V C 2.496 178.736 176.094 0.244 0.000 1.051 66 V CA 1.804 64.236 62.300 0.220 0.000 1.036 66 V CB -0.898 31.105 31.823 0.300 0.000 0.654 66 V HN 0.249 nan 8.190 nan 0.000 0.451 67 A N -0.237 122.677 122.820 0.156 0.000 1.908 67 A HA -0.295 4.007 4.320 -0.031 0.000 0.218 67 A C 2.079 179.639 177.584 -0.040 0.000 1.181 67 A CA 2.211 54.138 52.037 -0.183 0.000 0.627 67 A CB -0.667 18.079 19.000 -0.423 0.000 0.818 67 A HN 0.526 nan 8.150 nan 0.000 0.445 68 D N -0.942 119.450 120.400 -0.013 0.000 2.224 68 D HA -0.039 4.582 4.640 -0.031 0.000 0.205 68 D C 2.105 178.428 176.300 0.038 0.000 0.965 68 D CA 0.691 54.693 54.000 0.003 0.000 0.852 68 D CB -0.146 40.654 40.800 0.000 0.000 0.947 68 D HN 0.402 nan 8.370 nan 0.000 0.494 69 R N -0.006 120.529 120.500 0.058 0.000 2.275 69 R HA 0.229 4.551 4.340 -0.031 0.000 0.199 69 R C 0.823 177.160 176.300 0.063 0.000 0.989 69 R CA 0.089 56.223 56.100 0.057 0.000 1.016 69 R CB 0.176 30.512 30.300 0.061 0.000 0.918 69 R HN 0.016 nan 8.270 nan 0.000 0.473 70 A N 0.884 123.757 122.820 0.088 0.000 2.425 70 A HA 0.125 4.426 4.320 -0.031 0.000 0.242 70 A C 0.114 177.713 177.584 0.025 0.000 1.077 70 A CA 0.278 52.363 52.037 0.080 0.000 0.781 70 A CB 0.626 19.703 19.000 0.129 0.000 1.020 70 A HN 0.086 nan 8.150 nan 0.000 0.494 71 T N 0.441 114.992 114.554 -0.006 0.000 2.792 71 T HA 0.462 4.793 4.350 -0.031 0.000 0.280 71 T C -0.633 174.021 174.700 -0.077 0.000 0.990 71 T CA -0.135 61.946 62.100 -0.032 0.000 0.960 71 T CB -0.007 68.848 68.868 -0.022 0.000 0.939 71 T HN 0.707 nan 8.240 nan 0.000 0.439 72 D N 3.092 123.426 120.400 -0.112 0.000 2.692 72 D HA -0.177 4.444 4.640 -0.031 0.000 0.233 72 D C 0.999 177.149 176.300 -0.250 0.000 1.172 72 D CA 1.091 54.988 54.000 -0.171 0.000 0.636 72 D CB -1.927 38.805 40.800 -0.114 0.000 1.028 72 D HN 0.899 nan 8.370 nan 0.000 0.419 73 C N -2.887 116.190 119.300 -0.372 0.000 4.497 73 C HA -0.206 4.235 4.460 -0.031 0.000 0.268 73 C C 0.807 175.753 174.990 -0.074 0.000 1.343 73 C CA 0.310 59.085 59.018 -0.405 0.000 1.742 73 C CB -2.160 25.280 27.740 -0.500 0.000 1.450 73 C HN 0.469 nan 8.230 nan 0.000 0.733 74 V N 2.899 122.778 119.914 -0.058 0.000 2.328 74 V HA 0.417 4.519 4.120 -0.031 0.000 0.278 74 V C -1.276 174.832 176.094 0.022 0.000 1.021 74 V CA -0.901 61.377 62.300 -0.037 0.000 0.838 74 V CB 1.359 33.147 31.823 -0.059 0.000 0.999 74 V HN 0.198 nan 8.190 nan 0.000 0.447 75 P HA 0.275 nan 4.420 nan 0.000 0.276 75 P C -0.364 176.945 177.300 0.016 0.000 1.244 75 P CA -0.501 62.648 63.100 0.082 0.000 0.801 75 P CB 1.160 32.879 31.700 0.033 0.000 1.006 76 L N 1.236 122.479 121.223 0.033 0.000 2.453 76 L HA 0.064 4.386 4.340 -0.031 0.000 0.272 76 L C 2.046 178.907 176.870 -0.014 0.000 1.182 76 L CA -0.278 54.566 54.840 0.008 0.000 0.858 76 L CB 0.092 42.163 42.059 0.020 0.000 1.120 76 L HN 0.460 nan 8.230 nan 0.000 0.474 77 A N 2.544 125.349 122.820 -0.026 0.000 1.940 77 A HA -0.181 4.121 4.320 -0.031 0.000 0.219 77 A C 2.322 179.888 177.584 -0.031 0.000 1.176 77 A CA 2.133 54.147 52.037 -0.039 0.000 0.631 77 A CB -0.424 18.554 19.000 -0.037 0.000 0.814 77 A HN 0.827 nan 8.150 nan 0.000 0.446 78 S N 0.013 115.704 115.700 -0.016 0.000 2.382 78 S HA -0.151 4.301 4.470 -0.031 0.000 0.228 78 S C 1.605 176.203 174.600 -0.003 0.000 1.027 78 S CA 1.392 59.587 58.200 -0.008 0.000 0.991 78 S CB -0.389 62.811 63.200 -0.000 0.000 0.823 78 S HN 0.616 nan 8.310 nan 0.000 0.469 79 D N 1.588 121.991 120.400 0.005 0.000 2.117 79 D HA 0.030 4.652 4.640 -0.031 0.000 0.198 79 D C 2.186 178.483 176.300 -0.005 0.000 0.982 79 D CA 1.152 55.163 54.000 0.019 0.000 0.828 79 D CB -0.467 40.362 40.800 0.049 0.000 0.967 79 D HN 0.369 nan 8.370 nan 0.000 0.464 80 A N 1.058 123.852 122.820 -0.043 0.000 1.908 80 A HA -0.259 4.043 4.320 -0.031 0.000 0.218 80 A C 2.051 179.588 177.584 -0.079 0.000 1.181 80 A CA 2.020 54.000 52.037 -0.096 0.000 0.627 80 A CB -0.864 18.059 19.000 -0.128 0.000 0.818 80 A HN 0.233 nan 8.150 nan 0.000 0.445 81 N N -0.672 117.998 118.700 -0.050 0.000 2.120 81 N HA -0.128 4.594 4.740 -0.031 0.000 0.188 81 N C 1.686 177.188 175.510 -0.013 0.000 1.024 81 N CA 2.234 55.263 53.050 -0.035 0.000 0.852 81 N CB -0.442 38.029 38.487 -0.026 0.000 1.003 81 N HN 0.392 nan 8.380 nan 0.000 0.424 82 T N 0.774 115.328 114.554 -0.001 0.000 2.665 82 T HA -0.133 4.199 4.350 -0.031 0.000 0.268 82 T C 1.819 176.543 174.700 0.040 0.000 1.035 82 T CA 1.358 63.467 62.100 0.015 0.000 1.151 82 T CB -0.374 68.508 68.868 0.023 0.000 0.862 82 T HN 0.196 nan 8.240 nan 0.000 0.438 83 L N 1.284 122.542 121.223 0.059 0.000 2.083 83 L HA -0.087 4.234 4.340 -0.031 0.000 0.209 83 L C 2.818 179.806 176.870 0.196 0.000 1.083 83 L CA 1.001 55.943 54.840 0.171 0.000 0.752 83 L CB -0.886 41.220 42.059 0.079 0.000 0.899 83 L HN 0.266 nan 8.230 nan 0.000 0.433 84 V N -3.352 116.579 119.914 0.028 0.000 2.453 84 V HA -0.168 3.933 4.120 -0.031 0.000 0.247 84 V C 2.114 178.241 176.094 0.055 0.000 1.048 84 V CA 1.110 63.420 62.300 0.016 0.000 1.049 84 V CB -0.600 31.191 31.823 -0.054 0.000 0.672 84 V HN 0.413 nan 8.190 nan 0.000 0.457 85 Q N -0.086 119.734 119.800 0.034 0.000 2.424 85 Q HA 0.337 4.658 4.340 -0.031 0.000 0.204 85 Q C 0.943 176.950 176.000 0.011 0.000 0.933 85 Q CA 0.100 55.915 55.803 0.019 0.000 0.929 85 Q CB -0.208 28.533 28.738 0.004 0.000 1.037 85 Q HN 0.626 nan 8.270 nan 0.000 0.511 86 M N 1.687 121.287 119.600 0.000 0.000 2.284 86 M HA -0.072 4.390 4.480 -0.031 0.000 0.351 86 M C 0.991 177.256 176.300 -0.057 0.000 1.443 86 M CA 0.179 55.429 55.300 -0.084 0.000 1.031 86 M CB 0.472 32.905 32.600 -0.279 0.000 1.893 86 M HN -0.139 nan 8.290 nan 0.000 0.456 87 K N 1.761 122.132 120.400 -0.049 0.000 2.113 87 K HA -0.221 4.080 4.320 -0.031 0.000 0.208 87 K C 1.488 178.079 176.600 -0.015 0.000 1.047 87 K CA 1.697 57.973 56.287 -0.019 0.000 0.928 87 K CB -0.266 32.223 32.500 -0.017 0.000 0.716 87 K HN 0.576 nan 8.250 nan 0.000 0.446 88 Q N -0.099 119.658 119.800 -0.073 0.000 2.364 88 Q HA -0.066 4.255 4.340 -0.031 0.000 0.207 88 Q C 0.872 176.914 176.000 0.069 0.000 0.970 88 Q CA 1.265 57.038 55.803 -0.049 0.000 0.888 88 Q CB -0.161 28.507 28.738 -0.116 0.000 0.951 88 Q HN 0.622 nan 8.270 nan 0.000 0.469 89 H N -1.257 117.830 119.070 0.028 0.000 2.542 89 H HA 0.165 4.690 4.556 -0.051 0.000 0.283 89 H C 1.538 176.889 175.328 0.038 0.000 1.059 89 H CA 0.166 56.239 56.048 0.042 0.000 1.162 89 H CB 0.645 30.476 29.762 0.115 0.000 1.539 89 H HN 0.283 nan 8.280 nan 0.000 0.543 90 S N 0.472 116.252 115.700 0.133 0.000 2.419 90 S HA -0.169 4.282 4.470 -0.031 0.000 0.235 90 S C 1.937 176.587 174.600 0.082 0.000 1.019 90 S CA 1.347 59.600 58.200 0.088 0.000 0.982 90 S CB -0.182 63.052 63.200 0.056 0.000 0.789 90 S HN 0.376 nan 8.310 nan 0.000 0.490 91 S N 0.606 116.361 115.700 0.092 0.000 2.540 91 S HA 0.443 4.895 4.470 -0.031 0.000 0.218 91 S C 0.420 175.083 174.600 0.105 0.000 0.977 91 S CA -0.697 57.566 58.200 0.104 0.000 0.918 91 S CB -0.419 62.861 63.200 0.134 0.000 0.806 91 S HN 0.427 nan 8.310 nan 0.000 0.496 92 L N 2.551 123.807 121.223 0.055 0.000 2.439 92 L HA 0.499 4.821 4.340 -0.031 0.000 0.261 92 L C 0.802 177.714 176.870 0.070 0.000 1.153 92 L CA -0.419 54.422 54.840 0.002 0.000 0.808 92 L CB 0.936 42.969 42.059 -0.043 0.000 1.126 92 L HN 0.285 nan 8.230 nan 0.000 0.460 93 T N -4.345 110.256 114.554 0.078 0.000 2.907 93 T HA 0.229 4.560 4.350 -0.031 0.000 0.290 93 T C 0.934 175.717 174.700 0.139 0.000 1.066 93 T CA -0.057 62.092 62.100 0.082 0.000 1.012 93 T CB 1.557 70.464 68.868 0.064 0.000 1.184 93 T HN 0.735 nan 8.240 nan 0.000 0.522 94 T N -1.875 112.723 114.554 0.073 0.000 2.881 94 T HA 0.026 4.357 4.350 -0.031 0.000 0.270 94 T C 2.272 177.052 174.700 0.132 0.000 1.068 94 T CA 1.413 63.559 62.100 0.077 0.000 1.131 94 T CB -1.246 67.606 68.868 -0.026 0.000 0.871 94 T HN 0.903 nan 8.240 nan 0.000 0.479 95 G N 1.720 110.570 108.800 0.084 0.000 2.450 95 G HA2 -0.247 3.695 3.960 -0.031 0.000 0.220 95 G HA3 -0.247 3.695 3.960 -0.031 0.000 0.220 95 G C 1.498 176.420 174.900 0.036 0.000 1.130 95 G CA 0.924 46.057 45.100 0.054 0.000 0.760 95 G HN 0.648 nan 8.290 nan 0.000 0.557 96 N N 0.059 118.784 118.700 0.043 0.000 2.120 96 N HA -0.059 4.663 4.740 -0.031 0.000 0.188 96 N C 1.820 177.226 175.510 -0.174 0.000 1.024 96 N CA 1.216 54.225 53.050 -0.069 0.000 0.852 96 N CB -0.315 38.030 38.487 -0.236 0.000 1.003 96 N HN 0.391 nan 8.380 nan 0.000 0.424 97 F N 1.111 121.001 119.950 -0.100 0.000 2.186 97 F HA -0.040 4.489 4.527 0.002 0.000 0.299 97 F C 2.563 178.398 175.800 0.058 0.000 1.090 97 F CA 0.749 58.716 58.000 -0.055 0.000 1.307 97 F CB -0.121 38.859 39.000 -0.033 0.000 1.019 97 F HN 0.010 nan 8.300 nan 0.000 0.489 98 E N 1.179 121.494 120.200 0.193 0.000 2.058 98 E HA -0.206 4.126 4.350 -0.031 0.000 0.194 98 E C 2.033 178.690 176.600 0.095 0.000 0.997 98 E CA 1.364 57.849 56.400 0.141 0.000 0.801 98 E CB -0.146 29.599 29.700 0.074 0.000 0.746 98 E HN 0.389 nan 8.360 nan 0.000 0.450 99 K N 0.201 120.571 120.400 -0.050 0.000 2.057 99 K HA -0.169 4.133 4.320 -0.031 0.000 0.207 99 K C 2.260 178.863 176.600 0.005 0.000 1.049 99 K CA 1.078 57.244 56.287 -0.202 0.000 0.931 99 K CB -0.294 31.863 32.500 -0.572 0.000 0.714 99 K HN 0.044 nan 8.250 nan 0.000 0.440 100 L N 0.567 121.565 121.223 -0.375 0.000 2.012 100 L HA -0.155 4.166 4.340 -0.031 0.000 0.210 100 L C 1.875 178.523 176.870 -0.369 0.000 1.073 100 L CA 1.743 56.086 54.840 -0.828 0.000 0.748 100 L CB -0.466 40.912 42.059 -1.136 0.000 0.891 100 L HN 0.054 nan 8.230 nan 0.000 0.431 101 F N -1.647 118.266 119.950 -0.061 0.000 2.259 101 F HA -0.131 4.374 4.527 -0.037 0.000 0.298 101 F C 2.327 178.205 175.800 0.130 0.000 1.088 101 F CA 1.275 59.315 58.000 0.068 0.000 1.358 101 F CB -0.633 38.423 39.000 0.094 0.000 1.040 101 F HN -0.120 nan 8.300 nan 0.000 0.505 102 V N -0.002 120.090 119.914 0.297 0.000 2.287 102 V HA -0.340 3.761 4.120 -0.031 0.000 0.248 102 V C 2.567 178.826 176.094 0.276 0.000 1.053 102 V CA 1.925 64.400 62.300 0.292 0.000 1.027 102 V CB -1.298 30.728 31.823 0.339 0.000 0.646 102 V HN 0.363 nan 8.190 nan 0.000 0.447 103 A N -0.235 122.776 122.820 0.319 0.000 1.898 103 A HA -0.140 4.161 4.320 -0.031 0.000 0.216 103 A C 2.261 179.946 177.584 0.168 0.000 1.181 103 A CA 1.751 53.949 52.037 0.269 0.000 0.620 103 A CB -0.531 18.707 19.000 0.398 0.000 0.819 103 A HN 0.434 nan 8.150 nan 0.000 0.442 104 L N 0.284 121.560 121.223 0.087 0.000 2.017 104 L HA -0.120 4.201 4.340 -0.031 0.000 0.208 104 L C 2.339 179.257 176.870 0.081 0.000 1.073 104 L CA 2.258 57.107 54.840 0.015 0.000 0.745 104 L CB -0.907 41.091 42.059 -0.102 0.000 0.894 104 L HN 0.252 nan 8.230 nan 0.000 0.432 105 V N 0.439 120.452 119.914 0.165 0.000 2.343 105 V HA -0.222 3.880 4.120 -0.031 0.000 0.247 105 V C 2.733 178.909 176.094 0.137 0.000 1.051 105 V CA 1.599 64.007 62.300 0.180 0.000 1.036 105 V CB -0.531 31.440 31.823 0.246 0.000 0.654 105 V HN 0.439 nan 8.190 nan 0.000 0.451 106 E N -0.546 119.741 120.200 0.145 0.000 2.058 106 E HA -0.265 4.067 4.350 -0.031 0.000 0.194 106 E C 2.086 178.745 176.600 0.099 0.000 0.997 106 E CA 1.906 58.375 56.400 0.115 0.000 0.801 106 E CB -0.356 29.412 29.700 0.114 0.000 0.746 106 E HN 0.781 nan 8.360 nan 0.000 0.450 107 Y N 0.968 121.266 120.300 -0.005 0.000 2.128 107 Y HA -0.227 4.305 4.550 -0.030 0.000 0.284 107 Y C 2.405 178.274 175.900 -0.051 0.000 1.154 107 Y CA 1.890 59.971 58.100 -0.032 0.000 1.149 107 Y CB -0.253 38.167 38.460 -0.066 0.000 0.976 107 Y HN -0.044 nan 8.280 nan 0.000 0.505 108 M N -0.287 119.286 119.600 -0.045 0.000 2.117 108 M HA -0.235 4.227 4.480 -0.031 0.000 0.262 108 M C 2.273 178.594 176.300 0.034 0.000 1.065 108 M CA 1.876 57.077 55.300 -0.164 0.000 1.114 108 M CB -0.313 32.120 32.600 -0.278 0.000 1.361 108 M HN 0.189 nan 8.290 nan 0.000 0.408 109 R N -0.096 120.430 120.500 0.044 0.000 2.115 109 R HA -0.038 4.284 4.340 -0.031 0.000 0.230 109 R C 2.184 178.495 176.300 0.019 0.000 1.111 109 R CA 1.331 57.470 56.100 0.065 0.000 0.976 109 R CB -0.339 30.006 30.300 0.074 0.000 0.870 109 R HN 0.356 nan 8.270 nan 0.000 0.445 110 A N 0.645 123.441 122.820 -0.040 0.000 2.123 110 A HA 0.062 4.363 4.320 -0.031 0.000 0.214 110 A C 0.802 178.322 177.584 -0.108 0.000 1.152 110 A CA 0.183 52.179 52.037 -0.068 0.000 0.728 110 A CB 0.144 19.098 19.000 -0.077 0.000 0.814 110 A HN 0.125 nan 8.150 nan 0.000 0.464 111 S N -0.307 115.299 115.700 -0.157 0.000 2.572 111 S HA 0.336 4.788 4.470 -0.031 0.000 0.279 111 S C 1.375 175.969 174.600 -0.010 0.000 1.341 111 S CA 0.033 58.164 58.200 -0.116 0.000 1.043 111 S CB 1.255 64.446 63.200 -0.015 0.000 0.887 111 S HN 0.513 nan 8.310 nan 0.000 0.516 112 G N 0.539 109.333 108.800 -0.010 0.000 2.882 112 G HA2 0.009 3.950 3.960 -0.031 0.000 0.206 112 G HA3 0.009 3.950 3.960 -0.031 0.000 0.206 112 G C 0.302 175.196 174.900 -0.010 0.000 1.155 112 G CA 0.167 45.263 45.100 -0.006 0.000 0.800 112 G HN 0.597 nan 8.290 nan 0.000 0.524 113 Q N -0.002 119.795 119.800 -0.005 0.000 2.248 113 Q HA 0.420 4.742 4.340 -0.031 0.000 0.263 113 Q C 0.275 176.202 176.000 -0.121 0.000 1.007 113 Q CA -0.596 55.137 55.803 -0.117 0.000 0.877 113 Q CB 1.304 29.879 28.738 -0.272 0.000 1.315 113 Q HN 0.149 nan 8.270 nan 0.000 0.454 114 S N 1.851 117.431 115.700 -0.200 0.000 3.697 114 S HA 0.271 4.722 4.470 -0.031 0.000 0.207 114 S C -0.428 174.114 174.600 -0.097 0.000 1.459 114 S CA -0.555 57.588 58.200 -0.095 0.000 1.122 114 S CB -0.632 62.524 63.200 -0.074 0.000 1.311 114 S HN 0.340 nan 8.310 nan 0.000 0.487 115 F N 1.600 121.587 119.950 0.062 0.000 2.410 115 F HA 0.226 4.735 4.527 -0.029 0.000 0.334 115 F C 1.223 177.134 175.800 0.184 0.000 1.134 115 F CA -0.637 57.431 58.000 0.112 0.000 1.227 115 F CB 0.495 39.536 39.000 0.067 0.000 1.194 115 F HN 0.242 nan 8.300 nan 0.000 0.571 116 D N 1.374 122.078 120.400 0.507 0.000 2.619 116 D HA 0.083 4.705 4.640 -0.031 0.000 0.224 116 D C 0.903 177.512 176.300 0.515 0.000 1.133 116 D CA 0.250 54.493 54.000 0.406 0.000 1.017 116 D CB 0.202 41.205 40.800 0.338 0.000 1.077 116 D HN 0.409 nan 8.370 nan 0.000 0.503 117 S N 1.426 117.379 115.700 0.420 0.000 2.383 117 S HA -0.208 4.243 4.470 -0.031 0.000 0.229 117 S C 1.757 176.563 174.600 0.343 0.000 1.030 117 S CA 0.776 59.214 58.200 0.397 0.000 1.002 117 S CB -0.083 63.273 63.200 0.260 0.000 0.829 117 S HN 0.559 nan 8.310 nan 0.000 0.467 118 Q N 1.572 121.512 119.800 0.234 0.000 2.112 118 Q HA -0.133 4.189 4.340 -0.031 0.000 0.206 118 Q C 1.999 178.072 176.000 0.123 0.000 0.987 118 Q CA 1.837 57.732 55.803 0.154 0.000 0.858 118 Q CB -0.489 28.309 28.738 0.100 0.000 0.905 118 Q HN 0.490 nan 8.270 nan 0.000 0.420 119 S N -0.258 115.509 115.700 0.111 0.000 2.383 119 S HA -0.105 4.346 4.470 -0.031 0.000 0.227 119 S C 1.372 175.924 174.600 -0.082 0.000 1.026 119 S CA 1.082 59.230 58.200 -0.086 0.000 0.981 119 S CB -0.441 62.657 63.200 -0.169 0.000 0.818 119 S HN 0.509 nan 8.310 nan 0.000 0.472 120 W N 2.693 124.172 121.300 0.299 0.000 2.388 120 W HA -0.063 4.577 4.660 -0.035 0.000 0.294 120 W C 1.997 178.705 176.519 0.315 0.000 1.212 120 W CA 0.749 58.346 57.345 0.420 0.000 1.271 120 W CB -0.429 29.262 29.460 0.385 0.000 1.126 120 W HN 0.330 nan 8.180 nan 0.000 0.535 121 D N 0.014 120.641 120.400 0.378 0.000 2.097 121 D HA -0.199 4.423 4.640 -0.031 0.000 0.195 121 D C 1.941 178.292 176.300 0.084 0.000 0.989 121 D CA 1.316 55.453 54.000 0.229 0.000 0.827 121 D CB -0.897 40.006 40.800 0.171 0.000 0.966 121 D HN 0.232 nan 8.370 nan 0.000 0.456 122 R N -0.004 120.517 120.500 0.035 0.000 2.081 122 R HA -0.128 4.194 4.340 -0.031 0.000 0.235 122 R C 2.395 178.630 176.300 -0.109 0.000 1.131 122 R CA 0.841 56.907 56.100 -0.057 0.000 0.960 122 R CB -0.524 29.723 30.300 -0.089 0.000 0.856 122 R HN 0.167 nan 8.270 nan 0.000 0.436 123 F N 0.459 120.239 119.950 -0.283 0.000 2.095 123 F HA -0.129 4.384 4.527 -0.024 0.000 0.298 123 F C 2.005 177.559 175.800 -0.411 0.000 1.104 123 F CA 1.883 59.680 58.000 -0.338 0.000 1.232 123 F CB -0.597 38.211 39.000 -0.320 0.000 0.987 123 F HN 0.142 nan 8.300 nan 0.000 0.475 124 G N 0.216 108.644 108.800 -0.620 0.000 2.440 124 G HA2 -0.342 3.600 3.960 -0.031 0.000 0.218 124 G HA3 -0.342 3.600 3.960 -0.031 0.000 0.218 124 G C 1.671 176.195 174.900 -0.627 0.000 1.154 124 G CA 0.992 45.385 45.100 -1.177 0.000 0.767 124 G HN 0.412 nan 8.290 nan 0.000 0.552 125 K N 0.322 120.525 120.400 -0.328 0.000 2.026 125 K HA -0.127 4.175 4.320 -0.031 0.000 0.208 125 K C 2.294 178.743 176.600 -0.252 0.000 1.048 125 K CA 1.417 57.576 56.287 -0.213 0.000 0.929 125 K CB -0.169 32.259 32.500 -0.121 0.000 0.713 125 K HN 0.163 nan 8.250 nan 0.000 0.439 126 N N 1.124 119.650 118.700 -0.290 0.000 2.188 126 N HA -0.156 4.566 4.740 -0.031 0.000 0.184 126 N C 1.707 177.015 175.510 -0.336 0.000 1.018 126 N CA 0.750 53.641 53.050 -0.265 0.000 0.858 126 N CB -0.289 38.065 38.487 -0.223 0.000 0.989 126 N HN 0.155 nan 8.380 nan 0.000 0.426 127 L N 0.878 121.781 121.223 -0.533 0.000 2.056 127 L HA -0.031 4.290 4.340 -0.031 0.000 0.207 127 L C 2.008 178.647 176.870 -0.385 0.000 1.078 127 L CA 1.127 55.648 54.840 -0.532 0.000 0.749 127 L CB -0.555 41.020 42.059 -0.807 0.000 0.901 127 L HN -0.126 nan 8.230 nan 0.000 0.433 128 V N -1.105 118.602 119.914 -0.345 0.000 2.332 128 V HA -0.312 3.790 4.120 -0.031 0.000 0.248 128 V C 2.772 178.748 176.094 -0.197 0.000 1.055 128 V CA 1.911 64.069 62.300 -0.236 0.000 1.038 128 V CB -0.793 30.940 31.823 -0.150 0.000 0.651 128 V HN 0.633 nan 8.190 nan 0.000 0.450 129 S N -0.343 115.248 115.700 -0.181 0.000 2.370 129 S HA -0.214 4.238 4.470 -0.031 0.000 0.226 129 S C 2.114 176.628 174.600 -0.144 0.000 1.033 129 S CA 1.737 59.852 58.200 -0.140 0.000 1.011 129 S CB -0.338 62.786 63.200 -0.126 0.000 0.852 129 S HN 0.634 nan 8.310 nan 0.000 0.457 130 A N 1.157 123.873 122.820 -0.173 0.000 1.930 130 A HA 0.095 4.397 4.320 -0.031 0.000 0.217 130 A C 2.187 179.670 177.584 -0.168 0.000 1.175 130 A CA 1.265 53.208 52.037 -0.156 0.000 0.627 130 A CB -0.699 18.203 19.000 -0.163 0.000 0.815 130 A HN 0.573 nan 8.150 nan 0.000 0.443 131 L N -0.554 120.533 121.223 -0.227 0.000 2.046 131 L HA -0.174 4.148 4.340 -0.031 0.000 0.208 131 L C 2.873 179.637 176.870 -0.176 0.000 1.077 131 L CA 1.499 56.186 54.840 -0.256 0.000 0.747 131 L CB -0.542 41.268 42.059 -0.416 0.000 0.896 131 L HN 0.312 nan 8.230 nan 0.000 0.432 132 S N -0.534 115.077 115.700 -0.149 0.000 2.359 132 S HA -0.180 4.272 4.470 -0.031 0.000 0.224 132 S C 2.193 176.743 174.600 -0.082 0.000 1.035 132 S CA 1.660 59.800 58.200 -0.101 0.000 1.018 132 S CB -0.179 62.970 63.200 -0.084 0.000 0.876 132 S HN 0.366 nan 8.310 nan 0.000 0.448 133 S N 1.493 117.142 115.700 -0.085 0.000 2.399 133 S HA 0.021 4.473 4.470 -0.031 0.000 0.231 133 S C 1.923 176.485 174.600 -0.063 0.000 1.022 133 S CA 0.890 59.049 58.200 -0.068 0.000 0.983 133 S CB -0.299 62.860 63.200 -0.069 0.000 0.803 133 S HN 0.597 nan 8.310 nan 0.000 0.480 134 A N 0.164 122.938 122.820 -0.076 0.000 2.238 134 A HA 0.506 4.808 4.320 -0.031 0.000 0.208 134 A C 1.580 179.131 177.584 -0.056 0.000 1.177 134 A CA 0.809 52.807 52.037 -0.065 0.000 0.804 134 A CB -0.578 18.376 19.000 -0.077 0.000 0.823 134 A HN 0.797 nan 8.150 nan 0.000 0.482 135 G N -1.717 107.049 108.800 -0.057 0.000 2.192 135 G HA2 -0.204 3.738 3.960 -0.031 0.000 0.193 135 G HA3 -0.204 3.738 3.960 -0.031 0.000 0.193 135 G C 0.236 175.112 174.900 -0.041 0.000 0.999 135 G CA 0.056 45.131 45.100 -0.041 0.000 0.659 135 G HN 0.522 nan 8.290 nan 0.000 0.503 136 M N 1.654 121.216 119.600 -0.063 0.000 2.238 136 M HA 0.442 4.903 4.480 -0.031 0.000 0.350 136 M C 0.885 177.162 176.300 -0.039 0.000 1.321 136 M CA 0.197 55.462 55.300 -0.058 0.000 1.097 136 M CB 0.340 32.870 32.600 -0.117 0.000 1.713 136 M HN 0.206 nan 8.290 nan 0.000 0.455 137 K N 0.000 120.392 120.400 -0.013 0.000 2.780 137 K HA 0.000 4.301 4.320 -0.031 0.000 0.191 137 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 137 K CB 0.000 32.507 32.500 0.012 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543