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 3lb3_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 3.938 3.960 -0.037 0.000 0.244 1 G C 0.000 175.020 174.900 0.200 0.000 0.946 1 G CA 0.000 45.183 45.100 0.138 0.000 0.502 2 F N 1.029 120.980 119.950 0.001 0.000 2.126 2 F HA 0.044 4.547 4.527 -0.041 0.000 0.299 2 F C 2.665 178.456 175.800 -0.016 0.000 1.096 2 F CA 2.205 60.151 58.000 -0.089 0.000 1.255 2 F CB 0.215 39.023 39.000 -0.320 0.000 0.997 2 F HN 0.228 nan 8.300 nan 0.000 0.479 3 K N -0.010 120.423 120.400 0.055 0.000 2.057 3 K HA -0.220 4.078 4.320 -0.037 0.000 0.207 3 K C 2.067 178.657 176.600 -0.017 0.000 1.049 3 K CA 1.469 57.743 56.287 -0.020 0.000 0.931 3 K CB -0.694 31.826 32.500 0.033 0.000 0.714 3 K HN 0.319 nan 8.250 nan 0.000 0.440 4 Q N 1.815 121.631 119.800 0.027 0.000 2.084 4 Q HA -0.152 4.166 4.340 -0.037 0.000 0.202 4 Q C 1.317 177.342 176.000 0.041 0.000 0.978 4 Q CA 1.844 57.663 55.803 0.026 0.000 0.844 4 Q CB -0.266 28.487 28.738 0.024 0.000 0.898 4 Q HN 0.183 nan 8.270 nan 0.000 0.426 5 D N -0.106 120.365 120.400 0.119 0.000 2.123 5 D HA -0.167 4.450 4.640 -0.037 0.000 0.196 5 D C 1.892 178.279 176.300 0.145 0.000 0.992 5 D CA 1.445 55.596 54.000 0.251 0.000 0.833 5 D CB -0.259 40.925 40.800 0.640 0.000 0.954 5 D HN 0.392 nan 8.370 nan 0.000 0.455 6 I N 1.048 121.652 120.570 0.056 0.000 2.208 6 I HA -0.282 3.866 4.170 -0.037 0.000 0.245 6 I C 2.475 178.593 176.117 0.002 0.000 1.097 6 I CA 1.174 62.475 61.300 0.001 0.000 1.363 6 I CB -0.250 37.681 38.000 -0.114 0.000 1.051 6 I HN -0.058 nan 8.210 nan 0.000 0.413 7 A N 0.286 123.107 122.820 0.002 0.000 1.902 7 A HA -0.198 4.100 4.320 -0.037 0.000 0.217 7 A C 2.393 179.987 177.584 0.018 0.000 1.181 7 A CA 2.414 54.457 52.037 0.010 0.000 0.623 7 A CB -1.105 17.900 19.000 0.008 0.000 0.818 7 A HN 0.374 nan 8.150 nan 0.000 0.443 8 T N 0.497 115.056 114.554 0.008 0.000 2.622 8 T HA -0.165 4.162 4.350 -0.037 0.000 0.266 8 T C 1.812 176.508 174.700 -0.008 0.000 1.047 8 T CA 1.791 63.893 62.100 0.003 0.000 1.159 8 T CB -0.477 68.357 68.868 -0.057 0.000 0.863 8 T HN 0.417 nan 8.240 nan 0.000 0.422 9 I N 0.485 120.980 120.570 -0.125 0.000 2.163 9 I HA -0.194 3.954 4.170 -0.037 0.000 0.243 9 I C 2.853 178.999 176.117 0.048 0.000 1.085 9 I CA 1.397 62.578 61.300 -0.199 0.000 1.347 9 I CB -0.339 37.508 38.000 -0.254 0.000 1.044 9 I HN 0.109 nan 8.210 nan 0.000 0.408 10 R N 0.602 121.125 120.500 0.038 0.000 2.127 10 R HA -0.140 4.177 4.340 -0.037 0.000 0.238 10 R C 2.369 178.713 176.300 0.074 0.000 1.134 10 R CA 1.452 57.585 56.100 0.056 0.000 0.975 10 R CB -0.793 29.530 30.300 0.039 0.000 0.865 10 R HN 0.506 nan 8.270 nan 0.000 0.447 11 G N 0.346 109.198 108.800 0.086 0.000 2.450 11 G HA2 -0.231 3.706 3.960 -0.037 0.000 0.220 11 G HA3 -0.231 3.706 3.960 -0.037 0.000 0.220 11 G C 0.566 175.528 174.900 0.103 0.000 1.130 11 G CA 0.777 45.929 45.100 0.087 0.000 0.760 11 G HN 0.219 nan 8.290 nan 0.000 0.557 12 D N -0.845 119.660 120.400 0.175 0.000 2.861 12 D HA 0.200 4.818 4.640 -0.037 0.000 0.357 12 D C 1.397 177.781 176.300 0.139 0.000 1.250 12 D CA -0.622 53.450 54.000 0.120 0.000 0.802 12 D CB 0.326 41.161 40.800 0.057 0.000 1.141 12 D HN -0.026 nan 8.370 nan 0.000 0.489 13 L N 1.303 122.582 121.223 0.094 0.000 2.046 13 L HA -0.023 4.295 4.340 -0.037 0.000 0.208 13 L C 2.209 179.061 176.870 -0.029 0.000 1.077 13 L CA 1.688 56.565 54.840 0.062 0.000 0.747 13 L CB -0.267 41.819 42.059 0.046 0.000 0.896 13 L HN 0.099 nan 8.230 nan 0.000 0.432 14 R N -0.765 119.705 120.500 -0.050 0.000 2.083 14 R HA -0.141 4.177 4.340 -0.037 0.000 0.237 14 R C 2.140 178.348 176.300 -0.154 0.000 1.137 14 R CA 2.413 58.452 56.100 -0.103 0.000 0.951 14 R CB -1.113 29.144 30.300 -0.071 0.000 0.851 14 R HN 0.445 nan 8.270 nan 0.000 0.434 15 T N -0.140 114.322 114.554 -0.153 0.000 2.674 15 T HA -0.123 4.204 4.350 -0.037 0.000 0.265 15 T C 1.572 176.098 174.700 -0.291 0.000 1.039 15 T CA 1.718 63.682 62.100 -0.226 0.000 1.150 15 T CB -0.524 68.167 68.868 -0.294 0.000 0.864 15 T HN 0.182 nan 8.240 nan 0.000 0.427 16 Y N 1.653 121.831 120.300 -0.203 0.000 2.181 16 Y HA 0.002 4.530 4.550 -0.037 0.000 0.288 16 Y C 2.778 178.287 175.900 -0.652 0.000 1.146 16 Y CA 0.527 58.429 58.100 -0.330 0.000 1.164 16 Y CB -1.040 37.286 38.460 -0.224 0.000 0.982 16 Y HN 0.200 nan 8.280 nan 0.000 0.515 17 A N -0.036 122.440 122.820 -0.573 0.000 1.883 17 A HA -0.295 4.003 4.320 -0.037 0.000 0.217 17 A C 2.133 179.209 177.584 -0.847 0.000 1.186 17 A CA 2.109 53.429 52.037 -1.195 0.000 0.624 17 A CB -0.816 17.774 19.000 -0.683 0.000 0.822 17 A HN 0.554 nan 8.150 nan 0.000 0.444 18 Q N -0.719 118.803 119.800 -0.463 0.000 2.079 18 Q HA -0.174 4.144 4.340 -0.037 0.000 0.200 18 Q C 1.567 177.483 176.000 -0.141 0.000 0.974 18 Q CA 1.467 57.124 55.803 -0.243 0.000 0.840 18 Q CB -0.213 28.467 28.738 -0.097 0.000 0.898 18 Q HN 0.611 nan 8.270 nan 0.000 0.430 19 D N 0.483 120.736 120.400 -0.244 0.000 2.117 19 D HA -0.097 4.521 4.640 -0.037 0.000 0.198 19 D C 1.815 177.895 176.300 -0.367 0.000 0.982 19 D CA 0.954 54.819 54.000 -0.225 0.000 0.828 19 D CB -0.074 40.626 40.800 -0.167 0.000 0.967 19 D HN 0.234 nan 8.370 nan 0.000 0.464 20 I N 0.048 120.263 120.570 -0.591 0.000 2.286 20 I HA -0.202 3.945 4.170 -0.037 0.000 0.245 20 I C 2.145 178.232 176.117 -0.049 0.000 1.104 20 I CA 0.451 61.461 61.300 -0.482 0.000 1.397 20 I CB -0.156 37.543 38.000 -0.503 0.000 1.072 20 I HN -0.125 nan 8.210 nan 0.000 0.417 21 F N 1.649 121.491 119.950 -0.180 0.000 2.126 21 F HA -0.215 4.288 4.527 -0.039 0.000 0.299 21 F C 2.156 178.032 175.800 0.126 0.000 1.096 21 F CA 1.692 59.733 58.000 0.068 0.000 1.255 21 F CB -0.340 38.639 39.000 -0.033 0.000 0.997 21 F HN -0.100 nan 8.300 nan 0.000 0.479 22 L N -0.524 120.692 121.223 -0.011 0.000 2.093 22 L HA -0.143 4.174 4.340 -0.037 0.000 0.208 22 L C 2.738 179.559 176.870 -0.082 0.000 1.085 22 L CA 0.986 55.770 54.840 -0.093 0.000 0.755 22 L CB -1.113 40.943 42.059 -0.005 0.000 0.904 22 L HN 0.210 nan 8.230 nan 0.000 0.435 23 A N 0.077 122.886 122.820 -0.017 0.000 1.933 23 A HA -0.273 4.025 4.320 -0.037 0.000 0.218 23 A C 2.147 179.774 177.584 0.072 0.000 1.175 23 A CA 1.554 53.614 52.037 0.038 0.000 0.628 23 A CB -0.762 18.296 19.000 0.096 0.000 0.814 23 A HN 0.416 nan 8.150 nan 0.000 0.444 24 F N 0.898 120.814 119.950 -0.055 0.000 2.051 24 F HA -0.159 4.347 4.527 -0.035 0.000 0.296 24 F C 1.863 177.656 175.800 -0.012 0.000 1.122 24 F CA 1.882 59.888 58.000 0.011 0.000 1.201 24 F CB -0.599 38.391 39.000 -0.017 0.000 0.978 24 F HN 0.136 nan 8.300 nan 0.000 0.472 25 L N 0.308 121.230 121.223 -0.503 0.000 2.131 25 L HA -0.242 4.075 4.340 -0.037 0.000 0.210 25 L C 2.175 178.872 176.870 -0.289 0.000 1.092 25 L CA 1.208 55.727 54.840 -0.534 0.000 0.759 25 L CB -0.948 40.819 42.059 -0.485 0.000 0.903 25 L HN 0.224 nan 8.230 nan 0.000 0.435 26 N N 0.254 118.834 118.700 -0.201 0.000 2.171 26 N HA -0.163 4.554 4.740 -0.037 0.000 0.184 26 N C 1.786 177.193 175.510 -0.171 0.000 1.021 26 N CA 1.098 54.061 53.050 -0.145 0.000 0.854 26 N CB -0.116 38.313 38.487 -0.097 0.000 0.994 26 N HN 0.282 nan 8.380 nan 0.000 0.426 27 K N -0.510 119.765 120.400 -0.208 0.000 2.097 27 K HA -0.065 4.232 4.320 -0.037 0.000 0.205 27 K C -0.275 175.961 176.600 -0.607 0.000 1.050 27 K CA 1.005 57.051 56.287 -0.403 0.000 0.938 27 K CB 0.122 32.351 32.500 -0.453 0.000 0.718 27 K HN 0.164 nan 8.250 nan 0.000 0.442 28 Y N 0.191 120.393 120.300 -0.164 0.000 2.658 28 Y HA 0.256 4.786 4.550 -0.032 0.000 0.362 28 Y C -2.041 173.724 175.900 -0.224 0.000 1.017 28 Y CA -2.424 55.574 58.100 -0.169 0.000 1.134 28 Y CB 1.414 39.770 38.460 -0.173 0.000 1.144 28 Y HN 0.099 nan 8.280 nan 0.000 0.655 29 P HA -0.192 nan 4.420 nan 0.000 0.219 29 P C 0.815 178.095 177.300 -0.034 0.000 1.146 29 P CA 1.723 64.779 63.100 -0.072 0.000 0.808 29 P CB 0.313 31.978 31.700 -0.057 0.000 0.779 30 D N -0.147 120.255 120.400 0.004 0.000 2.264 30 D HA -0.178 4.440 4.640 -0.037 0.000 0.208 30 D C 1.536 177.849 176.300 0.022 0.000 0.966 30 D CA 0.890 54.895 54.000 0.008 0.000 0.864 30 D CB -0.856 39.960 40.800 0.026 0.000 0.933 30 D HN 0.082 nan 8.370 nan 0.000 0.499 31 E N 0.332 120.562 120.200 0.049 0.000 2.338 31 E HA -0.144 4.184 4.350 -0.037 0.000 0.197 31 E C 1.934 178.725 176.600 0.319 0.000 1.007 31 E CA 0.227 56.744 56.400 0.196 0.000 0.849 31 E CB -0.240 29.415 29.700 -0.075 0.000 0.774 31 E HN 0.468 nan 8.360 nan 0.000 0.506 32 R N 1.459 122.057 120.500 0.163 0.000 2.152 32 R HA -0.111 4.206 4.340 -0.037 0.000 0.232 32 R C 2.240 178.703 176.300 0.271 0.000 1.117 32 R CA 0.954 57.225 56.100 0.286 0.000 0.981 32 R CB 0.003 30.378 30.300 0.125 0.000 0.870 32 R HN -0.026 nan 8.270 nan 0.000 0.451 33 R N 0.047 120.571 120.500 0.041 0.000 2.293 33 R HA -0.163 4.154 4.340 -0.037 0.000 0.219 33 R C 0.603 176.781 176.300 -0.204 0.000 1.091 33 R CA 1.416 57.450 56.100 -0.111 0.000 1.004 33 R CB -0.734 29.433 30.300 -0.223 0.000 0.865 33 R HN 0.357 nan 8.270 nan 0.000 0.469 34 Y N -0.123 120.133 120.300 -0.074 0.000 2.544 34 Y HA 0.151 4.684 4.550 -0.029 0.000 0.286 34 Y C 0.233 175.761 175.900 -0.619 0.000 1.141 34 Y CA 0.267 58.135 58.100 -0.385 0.000 1.299 34 Y CB 0.105 38.207 38.460 -0.596 0.000 1.030 34 Y HN -0.099 nan 8.280 nan 0.000 0.543 35 F N 0.320 120.374 119.950 0.173 0.000 2.531 35 F HA 0.290 4.795 4.527 -0.037 0.000 0.333 35 F C 1.130 176.877 175.800 -0.088 0.000 1.292 35 F CA -1.328 56.671 58.000 -0.002 0.000 1.184 35 F CB 0.277 39.351 39.000 0.124 0.000 1.426 35 F HN -0.101 nan 8.300 nan 0.000 0.559 36 K N -0.821 119.591 120.400 0.021 0.000 2.281 36 K HA -0.143 4.155 4.320 -0.037 0.000 0.203 36 K C 0.701 177.314 176.600 0.022 0.000 1.046 36 K CA 1.475 57.773 56.287 0.019 0.000 0.938 36 K CB 0.015 32.511 32.500 -0.007 0.000 0.737 36 K HN 0.311 nan 8.250 nan 0.000 0.458 37 N N -0.086 118.589 118.700 -0.043 0.000 2.467 37 N HA -0.038 4.679 4.740 -0.037 0.000 0.184 37 N C 0.374 175.997 175.510 0.188 0.000 1.106 37 N CA 0.648 53.705 53.050 0.012 0.000 0.892 37 N CB 0.146 38.619 38.487 -0.023 0.000 0.969 37 N HN 0.316 nan 8.380 nan 0.000 0.454 38 Y N 0.330 120.729 120.300 0.165 0.000 2.457 38 Y HA 0.240 4.767 4.550 -0.038 0.000 0.263 38 Y C 0.918 176.853 175.900 0.059 0.000 1.164 38 Y CA -0.967 57.202 58.100 0.115 0.000 1.274 38 Y CB -0.478 38.106 38.460 0.207 0.000 1.097 38 Y HN -0.291 nan 8.280 nan 0.000 0.523 39 V N 0.811 120.843 119.914 0.196 0.000 2.673 39 V HA 0.286 4.384 4.120 -0.037 0.000 0.303 39 V C 1.318 177.450 176.094 0.063 0.000 1.046 39 V CA 0.886 63.250 62.300 0.105 0.000 1.126 39 V CB 0.301 32.165 31.823 0.069 0.000 0.934 39 V HN 0.675 nan 8.190 nan 0.000 0.487 40 G N 3.760 112.578 108.800 0.031 0.000 2.176 40 G HA2 -0.230 3.707 3.960 -0.037 0.000 0.252 40 G HA3 -0.230 3.707 3.960 -0.037 0.000 0.252 40 G C 0.022 174.919 174.900 -0.005 0.000 1.024 40 G CA 0.264 45.368 45.100 0.008 0.000 0.755 40 G HN 0.647 nan 8.290 nan 0.000 0.507 41 K N 0.486 120.876 120.400 -0.015 0.000 2.378 41 K HA 0.578 4.876 4.320 -0.037 0.000 0.252 41 K C 0.572 177.115 176.600 -0.095 0.000 0.931 41 K CA -0.148 56.108 56.287 -0.052 0.000 0.794 41 K CB 2.023 34.490 32.500 -0.054 0.000 1.181 41 K HN 0.414 nan 8.250 nan 0.000 0.425 42 S N 0.814 116.454 115.700 -0.101 0.000 2.600 42 S HA 0.036 4.484 4.470 -0.037 0.000 0.265 42 S C 0.551 175.042 174.600 -0.182 0.000 1.325 42 S CA -0.216 57.914 58.200 -0.116 0.000 1.002 42 S CB 0.631 63.778 63.200 -0.088 0.000 0.921 42 S HN 0.492 nan 8.310 nan 0.000 0.554 43 D N 0.757 121.053 120.400 -0.173 0.000 2.123 43 D HA -0.110 4.508 4.640 -0.037 0.000 0.196 43 D C 2.081 178.249 176.300 -0.220 0.000 0.992 43 D CA 1.428 55.298 54.000 -0.218 0.000 0.833 43 D CB -0.247 40.474 40.800 -0.132 0.000 0.954 43 D HN 0.514 nan 8.370 nan 0.000 0.455 44 Q N 0.142 119.855 119.800 -0.144 0.000 2.119 44 Q HA -0.130 4.188 4.340 -0.037 0.000 0.201 44 Q C 2.095 178.017 176.000 -0.130 0.000 0.972 44 Q CA 0.935 56.670 55.803 -0.114 0.000 0.847 44 Q CB -0.298 28.395 28.738 -0.074 0.000 0.903 44 Q HN 0.371 nan 8.270 nan 0.000 0.433 45 E N 0.846 120.961 120.200 -0.141 0.000 2.110 45 E HA -0.109 4.218 4.350 -0.037 0.000 0.193 45 E C 1.958 178.438 176.600 -0.199 0.000 0.988 45 E CA 0.805 57.127 56.400 -0.131 0.000 0.804 45 E CB -0.294 29.345 29.700 -0.102 0.000 0.745 45 E HN 0.296 nan 8.360 nan 0.000 0.458 46 L N 0.194 121.193 121.223 -0.373 0.000 2.046 46 L HA -0.158 4.160 4.340 -0.037 0.000 0.208 46 L C 2.402 178.944 176.870 -0.547 0.000 1.077 46 L CA 1.653 56.057 54.840 -0.726 0.000 0.747 46 L CB -0.363 40.819 42.059 -1.462 0.000 0.896 46 L HN 0.114 nan 8.230 nan 0.000 0.432 47 K N -0.381 119.831 120.400 -0.314 0.000 2.362 47 K HA -0.054 4.244 4.320 -0.037 0.000 0.200 47 K C 1.959 178.576 176.600 0.028 0.000 1.046 47 K CA 1.214 57.513 56.287 0.019 0.000 0.952 47 K CB -0.029 32.482 32.500 0.018 0.000 0.753 47 K HN 0.255 nan 8.250 nan 0.000 0.466 48 S N 0.730 116.413 115.700 -0.029 0.000 2.527 48 S HA 0.081 4.528 4.470 -0.037 0.000 0.222 48 S C 0.688 175.297 174.600 0.013 0.000 0.985 48 S CA 0.372 58.567 58.200 -0.008 0.000 0.921 48 S CB -0.016 63.169 63.200 -0.025 0.000 0.772 48 S HN 0.194 nan 8.310 nan 0.000 0.529 49 M N 1.621 121.236 119.600 0.024 0.000 2.120 49 M HA 0.365 4.823 4.480 -0.037 0.000 0.354 49 M C 1.381 177.735 176.300 0.091 0.000 1.287 49 M CA -0.452 54.885 55.300 0.061 0.000 1.103 49 M CB 1.086 33.734 32.600 0.081 0.000 1.623 49 M HN 0.207 nan 8.290 nan 0.000 0.471 50 A N 4.511 127.365 122.820 0.056 0.000 1.884 50 A HA -0.208 4.089 4.320 -0.037 0.000 0.219 50 A C 1.953 179.549 177.584 0.021 0.000 1.197 50 A CA 1.902 53.963 52.037 0.039 0.000 0.637 50 A CB -0.391 18.625 19.000 0.028 0.000 0.827 50 A HN 0.858 nan 8.150 nan 0.000 0.450 51 K N -1.895 118.490 120.400 -0.024 0.000 2.288 51 K HA -0.041 4.257 4.320 -0.037 0.000 0.201 51 K C 1.729 178.271 176.600 -0.097 0.000 1.048 51 K CA 1.156 57.296 56.287 -0.244 0.000 0.956 51 K CB -0.268 31.956 32.500 -0.460 0.000 0.746 51 K HN 0.548 nan 8.250 nan 0.000 0.461 52 F N 1.547 121.472 119.950 -0.042 0.000 2.075 52 F HA -0.132 4.373 4.527 -0.036 0.000 0.297 52 F C 2.154 177.884 175.800 -0.118 0.000 1.113 52 F CA 1.938 59.862 58.000 -0.126 0.000 1.218 52 F CB -0.686 38.121 39.000 -0.321 0.000 0.984 52 F HN -0.026 nan 8.300 nan 0.000 0.472 53 G N -0.819 107.913 108.800 -0.112 0.000 2.402 53 G HA2 -0.308 3.629 3.960 -0.037 0.000 0.216 53 G HA3 -0.308 3.629 3.960 -0.037 0.000 0.216 53 G C 1.222 176.029 174.900 -0.155 0.000 1.162 53 G CA 1.006 45.986 45.100 -0.200 0.000 0.777 53 G HN 0.469 nan 8.290 nan 0.000 0.539 54 D N -0.495 119.882 120.400 -0.038 0.000 2.084 54 D HA -0.104 4.514 4.640 -0.037 0.000 0.194 54 D C 2.156 178.531 176.300 0.124 0.000 0.990 54 D CA 1.064 55.098 54.000 0.057 0.000 0.826 54 D CB -0.195 40.683 40.800 0.131 0.000 0.971 54 D HN 0.558 nan 8.370 nan 0.000 0.453 55 H N -1.314 117.712 119.070 -0.072 0.000 2.395 55 H HA -0.016 4.519 4.556 -0.035 0.000 0.299 55 H C 1.908 177.138 175.328 -0.165 0.000 1.070 55 H CA 1.224 57.233 56.048 -0.065 0.000 1.356 55 H CB 0.159 29.934 29.762 0.022 0.000 1.401 55 H HN 0.163 nan 8.280 nan 0.000 0.524 56 T N 0.544 114.960 114.554 -0.230 0.000 2.777 56 T HA -0.172 4.155 4.350 -0.037 0.000 0.266 56 T C 1.854 176.478 174.700 -0.127 0.000 1.040 56 T CA 1.412 63.278 62.100 -0.390 0.000 1.141 56 T CB -0.111 68.259 68.868 -0.831 0.000 0.868 56 T HN 0.473 nan 8.240 nan 0.000 0.444 57 E N 1.219 121.338 120.200 -0.136 0.000 2.085 57 E HA -0.187 4.140 4.350 -0.037 0.000 0.194 57 E C 2.060 178.683 176.600 0.038 0.000 0.994 57 E CA 1.156 57.532 56.400 -0.040 0.000 0.801 57 E CB -0.008 29.662 29.700 -0.050 0.000 0.743 57 E HN 0.407 nan 8.360 nan 0.000 0.453 58 K N -0.022 120.385 120.400 0.013 0.000 2.097 58 K HA -0.096 4.202 4.320 -0.037 0.000 0.205 58 K C 2.146 178.755 176.600 0.016 0.000 1.050 58 K CA 1.158 57.449 56.287 0.007 0.000 0.938 58 K CB 0.022 32.502 32.500 -0.034 0.000 0.718 58 K HN 0.038 nan 8.250 nan 0.000 0.442 59 V N 0.739 120.662 119.914 0.015 0.000 2.287 59 V HA -0.248 3.849 4.120 -0.037 0.000 0.248 59 V C 1.875 177.929 176.094 -0.067 0.000 1.053 59 V CA 1.848 64.133 62.300 -0.026 0.000 1.027 59 V CB -0.442 31.339 31.823 -0.069 0.000 0.646 59 V HN 0.212 nan 8.190 nan 0.000 0.447 60 F N 0.148 120.050 119.950 -0.080 0.000 2.512 60 F HA -0.020 4.490 4.527 -0.029 0.000 0.296 60 F C 2.232 178.024 175.800 -0.013 0.000 1.110 60 F CA 1.240 59.205 58.000 -0.058 0.000 1.446 60 F CB -0.398 38.541 39.000 -0.102 0.000 1.092 60 F HN 0.221 nan 8.300 nan 0.000 0.554 61 N N 1.021 119.801 118.700 0.133 0.000 2.058 61 N HA -0.206 4.511 4.740 -0.037 0.000 0.191 61 N C 1.843 177.395 175.510 0.070 0.000 1.037 61 N CA 1.304 54.404 53.050 0.084 0.000 0.848 61 N CB -0.401 38.119 38.487 0.055 0.000 1.021 61 N HN 0.154 nan 8.380 nan 0.000 0.422 62 L N 0.606 121.861 121.223 0.054 0.000 2.042 62 L HA -0.050 4.267 4.340 -0.037 0.000 0.210 62 L C 2.358 179.287 176.870 0.098 0.000 1.076 62 L CA 1.680 56.558 54.840 0.064 0.000 0.749 62 L CB -0.863 41.230 42.059 0.056 0.000 0.893 62 L HN 0.448 nan 8.230 nan 0.000 0.432 63 M N -1.780 117.862 119.600 0.070 0.000 2.082 63 M HA -0.285 4.173 4.480 -0.037 0.000 0.258 63 M C 2.041 178.467 176.300 0.211 0.000 1.069 63 M CA 1.943 57.332 55.300 0.148 0.000 1.102 63 M CB -0.049 32.535 32.600 -0.027 0.000 1.336 63 M HN 0.285 nan 8.290 nan 0.000 0.404 64 M N 0.040 119.725 119.600 0.142 0.000 2.175 64 M HA -0.147 4.310 4.480 -0.037 0.000 0.264 64 M C 1.863 178.214 176.300 0.085 0.000 1.063 64 M CA 1.447 56.815 55.300 0.113 0.000 1.119 64 M CB -1.478 31.174 32.600 0.088 0.000 1.377 64 M HN 0.268 nan 8.290 nan 0.000 0.415 65 E N 0.127 120.383 120.200 0.092 0.000 2.051 65 E HA -0.107 4.221 4.350 -0.037 0.000 0.192 65 E C 2.325 178.990 176.600 0.108 0.000 0.991 65 E CA 1.132 57.580 56.400 0.080 0.000 0.799 65 E CB -0.435 29.307 29.700 0.070 0.000 0.748 65 E HN 0.314 nan 8.360 nan 0.000 0.449 66 V N 1.694 121.706 119.914 0.164 0.000 2.343 66 V HA -0.247 3.850 4.120 -0.037 0.000 0.247 66 V C 2.471 178.740 176.094 0.292 0.000 1.051 66 V CA 1.790 64.233 62.300 0.237 0.000 1.036 66 V CB -0.871 31.139 31.823 0.311 0.000 0.654 66 V HN 0.242 nan 8.190 nan 0.000 0.451 67 A N -0.130 122.816 122.820 0.210 0.000 1.877 67 A HA -0.289 4.009 4.320 -0.037 0.000 0.216 67 A C 2.075 179.664 177.584 0.007 0.000 1.186 67 A CA 2.164 54.133 52.037 -0.113 0.000 0.620 67 A CB -0.695 18.072 19.000 -0.388 0.000 0.822 67 A HN 0.534 nan 8.150 nan 0.000 0.443 68 D N -1.058 119.348 120.400 0.010 0.000 2.178 68 D HA -0.083 4.534 4.640 -0.037 0.000 0.202 68 D C 2.079 178.412 176.300 0.055 0.000 0.974 68 D CA 0.896 54.908 54.000 0.020 0.000 0.841 68 D CB -0.117 40.690 40.800 0.012 0.000 0.953 68 D HN 0.387 nan 8.370 nan 0.000 0.478 69 R N -0.338 120.207 120.500 0.075 0.000 2.240 69 R HA 0.278 4.595 4.340 -0.037 0.000 0.203 69 R C 0.554 176.899 176.300 0.076 0.000 1.011 69 R CA 0.295 56.436 56.100 0.069 0.000 1.007 69 R CB 0.096 30.438 30.300 0.070 0.000 0.911 69 R HN 0.044 nan 8.270 nan 0.000 0.468 70 A N 0.261 123.149 122.820 0.113 0.000 2.425 70 A HA 0.196 4.493 4.320 -0.037 0.000 0.242 70 A C -0.301 177.308 177.584 0.041 0.000 1.077 70 A CA 0.283 52.383 52.037 0.105 0.000 0.781 70 A CB 0.512 19.630 19.000 0.197 0.000 1.020 70 A HN 0.164 nan 8.150 nan 0.000 0.494 71 T N 1.832 116.389 114.554 0.005 0.000 2.770 71 T HA 0.463 4.790 4.350 -0.037 0.000 0.283 71 T C -0.804 173.855 174.700 -0.069 0.000 0.988 71 T CA 0.037 62.123 62.100 -0.024 0.000 0.957 71 T CB 0.707 69.564 68.868 -0.019 0.000 0.930 71 T HN 0.694 nan 8.240 nan 0.000 0.443 72 D N 1.300 121.640 120.400 -0.100 0.000 2.686 72 D HA -0.183 4.435 4.640 -0.037 0.000 0.235 72 D C 0.735 176.891 176.300 -0.240 0.000 1.160 72 D CA 0.624 54.529 54.000 -0.158 0.000 0.645 72 D CB -1.791 38.945 40.800 -0.106 0.000 1.039 72 D HN 0.912 nan 8.370 nan 0.000 0.423 73 C N -2.727 116.363 119.300 -0.351 0.000 4.465 73 C HA -0.199 4.238 4.460 -0.037 0.000 0.274 73 C C 0.784 175.725 174.990 -0.083 0.000 1.337 73 C CA 0.297 59.085 59.018 -0.383 0.000 1.822 73 C CB -2.241 25.163 27.740 -0.560 0.000 1.357 73 C HN 0.470 nan 8.230 nan 0.000 0.753 74 V N 2.699 122.572 119.914 -0.068 0.000 2.333 74 V HA 0.438 4.536 4.120 -0.037 0.000 0.274 74 V C -1.260 174.834 176.094 0.000 0.000 1.028 74 V CA -0.933 61.333 62.300 -0.058 0.000 0.851 74 V CB 1.379 33.159 31.823 -0.072 0.000 1.000 74 V HN 0.197 nan 8.190 nan 0.000 0.456 75 P HA 0.316 nan 4.420 nan 0.000 0.276 75 P C -0.423 176.873 177.300 -0.006 0.000 1.244 75 P CA -0.536 62.589 63.100 0.042 0.000 0.801 75 P CB 1.169 32.849 31.700 -0.033 0.000 1.006 76 L N 1.156 122.390 121.223 0.018 0.000 2.456 76 L HA 0.104 4.422 4.340 -0.037 0.000 0.272 76 L C 2.068 178.924 176.870 -0.023 0.000 1.189 76 L CA -0.299 54.540 54.840 -0.001 0.000 0.846 76 L CB 0.048 42.115 42.059 0.013 0.000 1.111 76 L HN 0.451 nan 8.230 nan 0.000 0.475 77 A N 2.156 124.956 122.820 -0.032 0.000 1.917 77 A HA -0.220 4.077 4.320 -0.037 0.000 0.219 77 A C 2.359 179.923 177.584 -0.035 0.000 1.182 77 A CA 2.154 54.166 52.037 -0.043 0.000 0.633 77 A CB -0.727 18.250 19.000 -0.039 0.000 0.819 77 A HN 0.920 nan 8.150 nan 0.000 0.448 78 S N -0.060 115.628 115.700 -0.020 0.000 2.382 78 S HA -0.198 4.249 4.470 -0.037 0.000 0.228 78 S C 1.481 176.077 174.600 -0.008 0.000 1.027 78 S CA 1.470 59.663 58.200 -0.013 0.000 0.991 78 S CB -0.512 62.685 63.200 -0.005 0.000 0.823 78 S HN 0.527 nan 8.310 nan 0.000 0.469 79 D N 2.315 122.715 120.400 -0.000 0.000 2.117 79 D HA 0.090 4.707 4.640 -0.037 0.000 0.198 79 D C 2.340 178.635 176.300 -0.009 0.000 0.982 79 D CA 1.403 55.412 54.000 0.014 0.000 0.828 79 D CB -0.698 40.127 40.800 0.042 0.000 0.967 79 D HN 0.536 nan 8.370 nan 0.000 0.464 80 A N 0.983 123.775 122.820 -0.047 0.000 1.908 80 A HA -0.231 4.067 4.320 -0.037 0.000 0.218 80 A C 2.006 179.541 177.584 -0.081 0.000 1.181 80 A CA 1.591 53.571 52.037 -0.097 0.000 0.627 80 A CB -0.823 18.099 19.000 -0.128 0.000 0.818 80 A HN 0.268 nan 8.150 nan 0.000 0.445 81 N N -0.985 117.683 118.700 -0.053 0.000 2.120 81 N HA -0.143 4.575 4.740 -0.037 0.000 0.188 81 N C 1.637 177.136 175.510 -0.019 0.000 1.024 81 N CA 1.761 54.786 53.050 -0.040 0.000 0.852 81 N CB -0.100 38.368 38.487 -0.032 0.000 1.003 81 N HN 0.445 nan 8.380 nan 0.000 0.424 82 T N 1.916 116.467 114.554 -0.005 0.000 2.665 82 T HA -0.149 4.178 4.350 -0.037 0.000 0.268 82 T C 1.956 176.680 174.700 0.040 0.000 1.035 82 T CA 1.010 63.118 62.100 0.012 0.000 1.151 82 T CB -0.243 68.637 68.868 0.020 0.000 0.862 82 T HN 0.222 nan 8.240 nan 0.000 0.438 83 L N 0.521 121.778 121.223 0.056 0.000 2.093 83 L HA -0.053 4.264 4.340 -0.037 0.000 0.208 83 L C 2.612 179.587 176.870 0.175 0.000 1.085 83 L CA 0.768 55.705 54.840 0.162 0.000 0.755 83 L CB -0.539 41.548 42.059 0.048 0.000 0.904 83 L HN 0.176 nan 8.230 nan 0.000 0.435 84 V N -0.891 119.031 119.914 0.014 0.000 2.453 84 V HA -0.180 3.918 4.120 -0.037 0.000 0.247 84 V C 2.136 178.256 176.094 0.043 0.000 1.048 84 V CA 1.259 63.558 62.300 -0.001 0.000 1.049 84 V CB -0.373 31.413 31.823 -0.063 0.000 0.672 84 V HN 0.478 nan 8.190 nan 0.000 0.457 85 Q N -0.928 118.887 119.800 0.024 0.000 2.360 85 Q HA 0.249 4.567 4.340 -0.037 0.000 0.202 85 Q C 0.721 176.719 176.000 -0.005 0.000 0.915 85 Q CA 0.023 55.831 55.803 0.008 0.000 0.943 85 Q CB 0.000 28.735 28.738 -0.005 0.000 1.064 85 Q HN 0.529 nan 8.270 nan 0.000 0.511 86 M N 1.212 120.804 119.600 -0.014 0.000 2.269 86 M HA -0.009 4.449 4.480 -0.037 0.000 0.350 86 M C 1.248 177.493 176.300 -0.093 0.000 1.429 86 M CA 0.371 55.606 55.300 -0.107 0.000 1.063 86 M CB 0.564 32.984 32.600 -0.299 0.000 1.841 86 M HN -0.064 nan 8.290 nan 0.000 0.455 87 K N 2.010 122.363 120.400 -0.078 0.000 2.113 87 K HA -0.252 4.046 4.320 -0.037 0.000 0.208 87 K C 1.552 178.126 176.600 -0.044 0.000 1.047 87 K CA 1.805 58.066 56.287 -0.043 0.000 0.928 87 K CB -0.055 32.423 32.500 -0.037 0.000 0.716 87 K HN 0.636 nan 8.250 nan 0.000 0.446 88 Q N -0.482 119.249 119.800 -0.115 0.000 2.364 88 Q HA -0.109 4.208 4.340 -0.037 0.000 0.209 88 Q C 0.618 176.643 176.000 0.041 0.000 0.977 88 Q CA 1.209 56.959 55.803 -0.088 0.000 0.885 88 Q CB -0.034 28.608 28.738 -0.160 0.000 0.941 88 Q HN 0.563 nan 8.270 nan 0.000 0.464 89 H N -1.412 117.669 119.070 0.018 0.000 2.592 89 H HA 0.173 4.693 4.556 -0.059 0.000 0.279 89 H C 1.503 176.850 175.328 0.031 0.000 1.089 89 H CA 0.157 56.228 56.048 0.039 0.000 1.150 89 H CB 0.678 30.515 29.762 0.124 0.000 1.575 89 H HN 0.277 nan 8.280 nan 0.000 0.547 90 S N 0.577 116.347 115.700 0.117 0.000 2.399 90 S HA -0.185 4.262 4.470 -0.037 0.000 0.231 90 S C 2.036 176.678 174.600 0.071 0.000 1.022 90 S CA 1.261 59.506 58.200 0.075 0.000 0.983 90 S CB -0.209 63.018 63.200 0.046 0.000 0.803 90 S HN 0.385 nan 8.310 nan 0.000 0.480 91 S N 0.660 116.407 115.700 0.079 0.000 2.597 91 S HA 0.426 4.874 4.470 -0.037 0.000 0.224 91 S C 0.275 174.923 174.600 0.080 0.000 0.955 91 S CA -0.809 57.446 58.200 0.092 0.000 0.933 91 S CB -0.559 62.721 63.200 0.133 0.000 0.788 91 S HN 0.448 nan 8.310 nan 0.000 0.488 92 L N 2.098 123.346 121.223 0.042 0.000 2.375 92 L HA 0.607 4.924 4.340 -0.037 0.000 0.268 92 L C 0.628 177.536 176.870 0.063 0.000 1.058 92 L CA -0.642 54.199 54.840 0.001 0.000 0.803 92 L CB 1.668 43.732 42.059 0.008 0.000 1.212 92 L HN 0.337 nan 8.230 nan 0.000 0.451 93 T N -4.443 110.156 114.554 0.076 0.000 2.907 93 T HA 0.217 4.545 4.350 -0.037 0.000 0.290 93 T C 0.954 175.730 174.700 0.127 0.000 1.066 93 T CA -0.018 62.126 62.100 0.074 0.000 1.012 93 T CB 1.553 70.456 68.868 0.059 0.000 1.184 93 T HN 0.742 nan 8.240 nan 0.000 0.522 94 T N -1.668 112.919 114.554 0.055 0.000 2.803 94 T HA -0.016 4.311 4.350 -0.037 0.000 0.269 94 T C 2.275 177.054 174.700 0.131 0.000 1.052 94 T CA 1.564 63.697 62.100 0.055 0.000 1.136 94 T CB -1.314 67.537 68.868 -0.029 0.000 0.864 94 T HN 0.931 nan 8.240 nan 0.000 0.467 95 G N 1.713 110.566 108.800 0.089 0.000 2.450 95 G HA2 -0.238 3.700 3.960 -0.037 0.000 0.220 95 G HA3 -0.238 3.700 3.960 -0.037 0.000 0.220 95 G C 1.500 176.434 174.900 0.056 0.000 1.130 95 G CA 0.920 46.058 45.100 0.063 0.000 0.760 95 G HN 0.654 nan 8.290 nan 0.000 0.557 96 N N 0.003 118.749 118.700 0.077 0.000 2.142 96 N HA -0.037 4.681 4.740 -0.037 0.000 0.186 96 N C 1.806 177.248 175.510 -0.113 0.000 1.023 96 N CA 1.136 54.176 53.050 -0.017 0.000 0.852 96 N CB -0.295 38.089 38.487 -0.172 0.000 0.998 96 N HN 0.394 nan 8.380 nan 0.000 0.424 97 F N 1.049 120.955 119.950 -0.073 0.000 2.163 97 F HA -0.029 4.497 4.527 -0.002 0.000 0.297 97 F C 2.492 178.358 175.800 0.109 0.000 1.094 97 F CA 0.799 58.786 58.000 -0.021 0.000 1.290 97 F CB -0.229 38.765 39.000 -0.010 0.000 1.017 97 F HN 0.057 nan 8.300 nan 0.000 0.483 98 E N 0.904 121.246 120.200 0.235 0.000 2.049 98 E HA -0.273 4.055 4.350 -0.037 0.000 0.198 98 E C 2.082 178.761 176.600 0.132 0.000 1.007 98 E CA 1.726 58.228 56.400 0.171 0.000 0.809 98 E CB -0.028 29.724 29.700 0.088 0.000 0.749 98 E HN 0.331 nan 8.360 nan 0.000 0.450 99 K N 0.068 120.457 120.400 -0.018 0.000 2.063 99 K HA -0.192 4.106 4.320 -0.037 0.000 0.208 99 K C 2.259 178.925 176.600 0.109 0.000 1.048 99 K CA 1.243 57.415 56.287 -0.192 0.000 0.928 99 K CB -0.278 31.871 32.500 -0.586 0.000 0.713 99 K HN 0.142 nan 8.250 nan 0.000 0.442 100 L N 0.489 121.609 121.223 -0.172 0.000 2.012 100 L HA -0.148 4.169 4.340 -0.037 0.000 0.210 100 L C 1.866 178.577 176.870 -0.265 0.000 1.073 100 L CA 1.739 56.221 54.840 -0.596 0.000 0.748 100 L CB -0.454 40.970 42.059 -1.058 0.000 0.891 100 L HN 0.051 nan 8.230 nan 0.000 0.431 101 F N -1.633 118.320 119.950 0.006 0.000 2.259 101 F HA -0.113 4.388 4.527 -0.044 0.000 0.298 101 F C 2.301 178.203 175.800 0.169 0.000 1.088 101 F CA 1.212 59.280 58.000 0.114 0.000 1.358 101 F CB -0.586 38.495 39.000 0.135 0.000 1.040 101 F HN -0.114 nan 8.300 nan 0.000 0.505 102 V N 0.034 120.149 119.914 0.336 0.000 2.295 102 V HA -0.336 3.761 4.120 -0.037 0.000 0.246 102 V C 2.592 178.871 176.094 0.308 0.000 1.049 102 V CA 1.925 64.418 62.300 0.322 0.000 1.024 102 V CB -1.314 30.726 31.823 0.361 0.000 0.648 102 V HN 0.357 nan 8.190 nan 0.000 0.447 103 A N -0.210 122.827 122.820 0.361 0.000 1.933 103 A HA -0.195 4.103 4.320 -0.037 0.000 0.218 103 A C 2.158 179.866 177.584 0.208 0.000 1.175 103 A CA 2.069 54.286 52.037 0.301 0.000 0.628 103 A CB -0.589 18.661 19.000 0.416 0.000 0.814 103 A HN 0.450 nan 8.150 nan 0.000 0.444 104 L N 0.042 121.349 121.223 0.141 0.000 2.046 104 L HA -0.094 4.224 4.340 -0.037 0.000 0.208 104 L C 2.357 179.298 176.870 0.118 0.000 1.077 104 L CA 2.000 56.877 54.840 0.063 0.000 0.747 104 L CB -0.793 41.236 42.059 -0.049 0.000 0.896 104 L HN 0.151 nan 8.230 nan 0.000 0.432 105 V N -0.104 119.928 119.914 0.196 0.000 2.358 105 V HA -0.267 3.830 4.120 -0.037 0.000 0.246 105 V C 2.615 178.805 176.094 0.159 0.000 1.047 105 V CA 1.884 64.306 62.300 0.203 0.000 1.035 105 V CB -0.662 31.317 31.823 0.260 0.000 0.658 105 V HN 0.594 nan 8.190 nan 0.000 0.452 106 E N -0.531 119.769 120.200 0.167 0.000 2.077 106 E HA -0.292 4.036 4.350 -0.037 0.000 0.193 106 E C 2.196 178.867 176.600 0.119 0.000 0.989 106 E CA 1.804 58.283 56.400 0.132 0.000 0.800 106 E CB -0.286 29.490 29.700 0.128 0.000 0.746 106 E HN 0.716 nan 8.360 nan 0.000 0.452 107 Y N 0.801 121.112 120.300 0.018 0.000 2.128 107 Y HA -0.261 4.267 4.550 -0.036 0.000 0.284 107 Y C 2.200 178.084 175.900 -0.026 0.000 1.154 107 Y CA 2.172 60.266 58.100 -0.011 0.000 1.149 107 Y CB -0.193 38.242 38.460 -0.041 0.000 0.976 107 Y HN 0.033 nan 8.280 nan 0.000 0.505 108 M N -0.099 119.488 119.600 -0.022 0.000 2.086 108 M HA -0.248 4.209 4.480 -0.037 0.000 0.261 108 M C 2.293 178.616 176.300 0.037 0.000 1.067 108 M CA 1.927 57.153 55.300 -0.124 0.000 1.116 108 M CB -0.360 32.133 32.600 -0.177 0.000 1.348 108 M HN 0.222 nan 8.290 nan 0.000 0.407 109 R N 0.050 120.585 120.500 0.058 0.000 2.091 109 R HA -0.121 4.197 4.340 -0.037 0.000 0.238 109 R C 2.166 178.480 176.300 0.023 0.000 1.136 109 R CA 1.642 57.784 56.100 0.070 0.000 0.959 109 R CB -0.599 29.748 30.300 0.078 0.000 0.856 109 R HN 0.391 nan 8.270 nan 0.000 0.437 110 A N 1.292 124.094 122.820 -0.030 0.000 2.067 110 A HA -0.020 4.277 4.320 -0.037 0.000 0.217 110 A C 1.219 178.743 177.584 -0.100 0.000 1.156 110 A CA 0.408 52.412 52.037 -0.055 0.000 0.683 110 A CB -0.136 18.832 19.000 -0.053 0.000 0.808 110 A HN 0.376 nan 8.150 nan 0.000 0.455 111 S N -0.830 114.769 115.700 -0.168 0.000 2.584 111 S HA 0.380 4.828 4.470 -0.037 0.000 0.270 111 S C 1.180 175.768 174.600 -0.019 0.000 1.346 111 S CA 0.060 58.176 58.200 -0.140 0.000 1.018 111 S CB 1.231 64.347 63.200 -0.139 0.000 0.899 111 S HN 0.559 nan 8.310 nan 0.000 0.542 112 G N 0.745 109.537 108.800 -0.012 0.000 2.848 112 G HA2 0.114 4.052 3.960 -0.037 0.000 0.208 112 G HA3 0.114 4.052 3.960 -0.037 0.000 0.208 112 G C 0.424 175.315 174.900 -0.015 0.000 1.152 112 G CA -0.114 44.981 45.100 -0.007 0.000 0.789 112 G HN 0.761 nan 8.290 nan 0.000 0.531 113 Q N 0.071 119.860 119.800 -0.017 0.000 2.221 113 Q HA 0.388 4.706 4.340 -0.037 0.000 0.242 113 Q C -0.220 175.691 176.000 -0.148 0.000 0.940 113 Q CA -0.424 55.291 55.803 -0.147 0.000 0.896 113 Q CB 1.505 30.033 28.738 -0.350 0.000 1.226 113 Q HN 0.034 nan 8.270 nan 0.000 0.463 114 S N 1.724 117.299 115.700 -0.209 0.000 3.697 114 S HA 0.177 4.625 4.470 -0.037 0.000 0.207 114 S C -0.518 174.018 174.600 -0.107 0.000 1.459 114 S CA -0.241 57.899 58.200 -0.099 0.000 1.122 114 S CB -0.656 62.504 63.200 -0.067 0.000 1.311 114 S HN 0.290 nan 8.310 nan 0.000 0.487 115 F N 1.668 121.654 119.950 0.061 0.000 2.506 115 F HA 0.086 4.591 4.527 -0.036 0.000 0.351 115 F C 1.257 177.170 175.800 0.188 0.000 1.136 115 F CA -0.489 57.578 58.000 0.112 0.000 1.298 115 F CB 0.443 39.478 39.000 0.057 0.000 1.145 115 F HN 0.130 nan 8.300 nan 0.000 0.593 116 D N 1.529 122.241 120.400 0.520 0.000 2.619 116 D HA 0.074 4.691 4.640 -0.037 0.000 0.224 116 D C 0.947 177.565 176.300 0.530 0.000 1.133 116 D CA 0.230 54.482 54.000 0.420 0.000 1.017 116 D CB 0.172 41.184 40.800 0.354 0.000 1.077 116 D HN 0.423 nan 8.370 nan 0.000 0.503 117 S N 1.478 117.433 115.700 0.426 0.000 2.374 117 S HA -0.255 4.193 4.470 -0.037 0.000 0.227 117 S C 1.777 176.583 174.600 0.343 0.000 1.037 117 S CA 1.005 59.441 58.200 0.393 0.000 1.024 117 S CB -0.121 63.235 63.200 0.259 0.000 0.861 117 S HN 0.652 nan 8.310 nan 0.000 0.456 118 Q N 1.235 121.178 119.800 0.238 0.000 2.096 118 Q HA -0.158 4.159 4.340 -0.037 0.000 0.204 118 Q C 1.959 178.037 176.000 0.131 0.000 0.982 118 Q CA 1.877 57.775 55.803 0.159 0.000 0.850 118 Q CB -0.306 28.496 28.738 0.107 0.000 0.901 118 Q HN 0.474 nan 8.270 nan 0.000 0.422 119 S N -0.070 115.702 115.700 0.120 0.000 2.383 119 S HA -0.118 4.330 4.470 -0.037 0.000 0.227 119 S C 1.204 175.763 174.600 -0.067 0.000 1.026 119 S CA 1.201 59.362 58.200 -0.065 0.000 0.981 119 S CB -0.398 62.720 63.200 -0.136 0.000 0.818 119 S HN 0.531 nan 8.310 nan 0.000 0.472 120 W N 1.963 123.436 121.300 0.289 0.000 2.402 120 W HA -0.030 4.605 4.660 -0.041 0.000 0.286 120 W C 2.273 178.977 176.519 0.309 0.000 1.221 120 W CA 0.494 58.078 57.345 0.399 0.000 1.257 120 W CB -0.412 29.271 29.460 0.371 0.000 1.120 120 W HN 0.244 nan 8.180 nan 0.000 0.551 121 D N 0.253 120.885 120.400 0.386 0.000 2.097 121 D HA -0.193 4.424 4.640 -0.037 0.000 0.195 121 D C 2.119 178.482 176.300 0.105 0.000 0.989 121 D CA 1.345 55.489 54.000 0.240 0.000 0.827 121 D CB -0.168 40.743 40.800 0.184 0.000 0.966 121 D HN 0.063 nan 8.370 nan 0.000 0.456 122 R N -0.987 119.543 120.500 0.051 0.000 2.081 122 R HA -0.124 4.194 4.340 -0.037 0.000 0.235 122 R C 2.517 178.758 176.300 -0.099 0.000 1.131 122 R CA 1.049 57.122 56.100 -0.045 0.000 0.960 122 R CB -0.597 29.655 30.300 -0.081 0.000 0.856 122 R HN 0.207 nan 8.270 nan 0.000 0.436 123 F N 0.391 120.179 119.950 -0.270 0.000 2.095 123 F HA -0.120 4.390 4.527 -0.029 0.000 0.298 123 F C 2.042 177.599 175.800 -0.404 0.000 1.104 123 F CA 1.916 59.716 58.000 -0.332 0.000 1.232 123 F CB -0.648 38.162 39.000 -0.316 0.000 0.987 123 F HN 0.131 nan 8.300 nan 0.000 0.475 124 G N 0.313 108.811 108.800 -0.504 0.000 2.446 124 G HA2 -0.344 3.594 3.960 -0.037 0.000 0.217 124 G HA3 -0.344 3.594 3.960 -0.037 0.000 0.217 124 G C 1.734 176.301 174.900 -0.556 0.000 1.168 124 G CA 1.025 45.524 45.100 -1.001 0.000 0.771 124 G HN 0.369 nan 8.290 nan 0.000 0.551 125 K N 0.294 120.522 120.400 -0.287 0.000 2.026 125 K HA -0.127 4.170 4.320 -0.037 0.000 0.208 125 K C 2.340 178.793 176.600 -0.246 0.000 1.048 125 K CA 1.378 57.548 56.287 -0.194 0.000 0.929 125 K CB -0.212 32.223 32.500 -0.108 0.000 0.713 125 K HN 0.157 nan 8.250 nan 0.000 0.439 126 N N 1.292 119.817 118.700 -0.291 0.000 2.166 126 N HA -0.168 4.549 4.740 -0.037 0.000 0.186 126 N C 1.716 177.010 175.510 -0.361 0.000 1.019 126 N CA 0.764 53.644 53.050 -0.283 0.000 0.856 126 N CB -0.302 38.032 38.487 -0.254 0.000 0.993 126 N HN 0.157 nan 8.380 nan 0.000 0.426 127 L N 0.716 121.603 121.223 -0.560 0.000 2.056 127 L HA -0.015 4.302 4.340 -0.037 0.000 0.207 127 L C 1.981 178.617 176.870 -0.391 0.000 1.078 127 L CA 1.121 55.626 54.840 -0.559 0.000 0.749 127 L CB -0.549 41.007 42.059 -0.838 0.000 0.901 127 L HN -0.127 nan 8.230 nan 0.000 0.433 128 V N -0.852 118.856 119.914 -0.343 0.000 2.287 128 V HA -0.316 3.782 4.120 -0.037 0.000 0.248 128 V C 2.804 178.780 176.094 -0.197 0.000 1.053 128 V CA 1.950 64.113 62.300 -0.229 0.000 1.027 128 V CB -0.856 30.884 31.823 -0.139 0.000 0.646 128 V HN 0.679 nan 8.190 nan 0.000 0.447 129 S N -0.134 115.456 115.700 -0.184 0.000 2.368 129 S HA -0.202 4.246 4.470 -0.037 0.000 0.225 129 S C 2.112 176.622 174.600 -0.151 0.000 1.030 129 S CA 1.733 59.846 58.200 -0.145 0.000 0.999 129 S CB -0.353 62.768 63.200 -0.131 0.000 0.844 129 S HN 0.622 nan 8.310 nan 0.000 0.459 130 A N 1.190 123.900 122.820 -0.183 0.000 1.933 130 A HA 0.097 4.395 4.320 -0.037 0.000 0.218 130 A C 2.222 179.701 177.584 -0.176 0.000 1.175 130 A CA 1.342 53.278 52.037 -0.168 0.000 0.628 130 A CB -0.701 18.189 19.000 -0.183 0.000 0.814 130 A HN 0.589 nan 8.150 nan 0.000 0.444 131 L N -0.767 120.318 121.223 -0.231 0.000 2.056 131 L HA -0.139 4.179 4.340 -0.037 0.000 0.207 131 L C 2.865 179.623 176.870 -0.186 0.000 1.078 131 L CA 1.348 56.031 54.840 -0.262 0.000 0.749 131 L CB -0.496 41.308 42.059 -0.424 0.000 0.901 131 L HN 0.306 nan 8.230 nan 0.000 0.433 132 S N -0.445 115.161 115.700 -0.157 0.000 2.359 132 S HA -0.187 4.260 4.470 -0.037 0.000 0.224 132 S C 2.204 176.751 174.600 -0.089 0.000 1.035 132 S CA 1.701 59.836 58.200 -0.109 0.000 1.018 132 S CB -0.191 62.954 63.200 -0.091 0.000 0.876 132 S HN 0.355 nan 8.310 nan 0.000 0.448 133 S N 1.509 117.154 115.700 -0.091 0.000 2.400 133 S HA -0.038 4.409 4.470 -0.037 0.000 0.232 133 S C 1.914 176.472 174.600 -0.069 0.000 1.025 133 S CA 0.969 59.124 58.200 -0.074 0.000 0.993 133 S CB -0.339 62.816 63.200 -0.075 0.000 0.808 133 S HN 0.603 nan 8.310 nan 0.000 0.478 134 A N 0.086 122.855 122.820 -0.084 0.000 2.238 134 A HA 0.497 4.794 4.320 -0.037 0.000 0.208 134 A C 1.589 179.135 177.584 -0.064 0.000 1.177 134 A CA 0.824 52.817 52.037 -0.073 0.000 0.804 134 A CB -0.620 18.328 19.000 -0.086 0.000 0.823 134 A HN 0.837 nan 8.150 nan 0.000 0.482 135 G N -1.674 107.087 108.800 -0.065 0.000 2.184 135 G HA2 -0.220 3.718 3.960 -0.037 0.000 0.206 135 G HA3 -0.220 3.718 3.960 -0.037 0.000 0.206 135 G C 0.222 175.091 174.900 -0.050 0.000 0.995 135 G CA 0.102 45.172 45.100 -0.049 0.000 0.651 135 G HN 0.587 nan 8.290 nan 0.000 0.511 136 M N 1.599 121.153 119.600 -0.076 0.000 2.228 136 M HA 0.474 4.932 4.480 -0.037 0.000 0.351 136 M C 0.918 177.186 176.300 -0.053 0.000 1.233 136 M CA 0.073 55.328 55.300 -0.075 0.000 1.129 136 M CB 0.373 32.887 32.600 -0.143 0.000 1.604 136 M HN 0.170 nan 8.290 nan 0.000 0.457 137 K N 0.000 120.385 120.400 -0.025 0.000 2.780 137 K HA 0.000 4.298 4.320 -0.037 0.000 0.191 137 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 137 K CB 0.000 32.503 32.500 0.006 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543