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 1ibk_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.585 177.584 0.002 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.003 19.000 0.004 0.000 0.831 3 R N 0.443 120.943 120.500 -0.001 0.000 2.081 3 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 3 R C 2.203 178.503 176.300 -0.001 0.000 1.131 3 R CA 1.875 57.974 56.100 -0.002 0.000 0.960 3 R CB -0.103 30.194 30.300 -0.005 0.000 0.856 3 R HN 0.595 nan 8.270 nan 0.000 0.436 4 R N 0.000 120.500 120.500 -0.001 0.000 2.052 4 R HA -0.021 4.319 4.340 -0.000 0.000 0.224 4 R C 0.828 177.129 176.300 0.001 0.000 1.165 4 R CA 0.975 57.074 56.100 -0.001 0.000 0.939 4 R CB 0.095 30.394 30.300 -0.002 0.000 0.834 4 R HN 0.080 nan 8.270 nan 0.000 0.435 5 R N -0.798 119.702 120.500 0.001 0.000 2.523 5 R HA 0.280 4.620 4.340 -0.000 0.000 0.216 5 R C 0.453 176.756 176.300 0.004 0.000 1.279 5 R CA -0.526 55.575 56.100 0.002 0.000 1.015 5 R CB 0.210 30.511 30.300 0.001 0.000 1.756 5 R HN 0.036 nan 8.270 nan 0.000 0.528 6 R N 0.183 120.686 120.500 0.004 0.000 2.772 6 R HA 0.280 4.620 4.340 -0.000 0.000 0.358 6 R C -1.157 175.145 176.300 0.004 0.000 1.143 6 R CA -0.077 56.026 56.100 0.006 0.000 1.153 6 R CB 0.655 30.960 30.300 0.008 0.000 1.329 6 R HN 0.752 nan 8.270 nan 0.000 0.615 7 A N 2.099 124.920 122.820 0.002 0.000 1.871 7 A HA -0.237 4.083 4.320 -0.000 0.000 0.339 7 A C -0.183 177.400 177.584 -0.001 0.000 0.797 7 A CA 0.950 52.986 52.037 -0.000 0.000 1.529 7 A CB -0.268 18.731 19.000 -0.001 0.000 0.619 7 A HN 0.662 nan 8.150 nan 0.000 0.204 8 E N 0.959 121.158 120.200 -0.002 0.000 2.392 8 E HA 0.460 4.810 4.350 -0.000 0.000 0.256 8 E C 0.039 176.636 176.600 -0.004 0.000 1.145 8 E CA -0.416 55.982 56.400 -0.002 0.000 0.929 8 E CB 0.427 30.126 29.700 -0.002 0.000 0.998 8 E HN 0.568 nan 8.360 nan 0.000 0.442 9 V N 1.567 121.478 119.914 -0.005 0.000 2.364 9 V HA 0.241 4.361 4.120 -0.000 0.000 0.272 9 V C 0.364 176.454 176.094 -0.007 0.000 1.036 9 V CA -0.768 61.528 62.300 -0.007 0.000 0.880 9 V CB 0.605 32.424 31.823 -0.008 0.000 0.991 9 V HN 0.516 nan 8.190 nan 0.000 0.460 10 R N 3.152 123.647 120.500 -0.009 0.000 2.488 10 R HA 0.046 4.386 4.340 -0.000 0.000 0.317 10 R C -0.087 176.208 176.300 -0.007 0.000 0.941 10 R CA -0.008 56.087 56.100 -0.008 0.000 1.076 10 R CB 0.105 30.398 30.300 -0.011 0.000 0.917 10 R HN 0.613 nan 8.270 nan 0.000 0.407 11 Q N 2.418 122.215 119.800 -0.004 0.000 2.230 11 Q HA 0.398 4.738 4.340 -0.000 0.000 0.248 11 Q C -1.041 174.957 176.000 -0.003 0.000 0.915 11 Q CA -0.344 55.458 55.803 -0.002 0.000 0.900 11 Q CB 1.280 30.018 28.738 0.001 0.000 1.229 11 Q HN 0.319 nan 8.270 nan 0.000 0.439 12 L N 0.676 121.898 121.223 -0.002 0.000 2.333 12 L HA 0.509 4.849 4.340 -0.000 0.000 0.263 12 L C -0.525 176.346 176.870 0.002 0.000 1.014 12 L CA -1.203 53.635 54.840 -0.003 0.000 0.820 12 L CB 0.979 43.032 42.059 -0.010 0.000 1.352 12 L HN 0.311 nan 8.230 nan 0.000 0.421 13 Q N 2.721 122.523 119.800 0.003 0.000 2.271 13 Q HA 0.245 4.585 4.340 -0.000 0.000 0.273 13 Q C -2.119 173.889 176.000 0.013 0.000 1.051 13 Q CA -1.494 54.315 55.803 0.010 0.000 0.901 13 Q CB 0.169 28.913 28.738 0.011 0.000 1.174 13 Q HN 0.407 nan 8.270 nan 0.000 0.385 14 P HA -0.155 nan 4.420 nan 0.000 0.273 14 P C -0.251 177.075 177.300 0.044 0.000 1.248 14 P CA -0.114 63.004 63.100 0.030 0.000 0.817 14 P CB 0.559 32.283 31.700 0.041 0.000 0.995 15 D N -0.418 120.020 120.400 0.064 0.000 2.458 15 D HA -0.020 4.620 4.640 -0.000 0.000 0.243 15 D C 1.220 177.616 176.300 0.159 0.000 1.146 15 D CA -0.133 53.939 54.000 0.119 0.000 0.877 15 D CB 0.148 41.053 40.800 0.175 0.000 1.176 15 D HN 0.063 nan 8.370 nan 0.000 0.461 16 L N 3.813 125.148 121.223 0.188 0.000 2.549 16 L HA -0.053 4.287 4.340 -0.000 0.000 0.229 16 L C 1.298 178.229 176.870 0.101 0.000 1.158 16 L CA 0.613 55.532 54.840 0.132 0.000 0.842 16 L CB -0.831 41.309 42.059 0.134 0.000 0.952 16 L HN 0.457 nan 8.230 nan 0.000 0.452 17 V N -3.055 116.978 119.914 0.197 0.000 3.029 17 V HA -0.030 4.090 4.120 -0.000 0.000 0.230 17 V C 1.611 177.743 176.094 0.064 0.000 1.254 17 V CA 0.190 62.543 62.300 0.088 0.000 1.276 17 V CB -0.187 31.668 31.823 0.053 0.000 1.080 17 V HN 0.082 nan 8.190 nan 0.000 0.495 18 Y N 1.389 121.746 120.300 0.095 0.000 2.500 18 Y HA 0.486 5.036 4.550 -0.000 0.000 0.270 18 Y C 1.992 177.924 175.900 0.053 0.000 1.134 18 Y CA 0.139 58.284 58.100 0.076 0.000 1.293 18 Y CB -0.404 38.117 38.460 0.102 0.000 1.063 18 Y HN 0.363 nan 8.280 nan 0.000 0.534 19 G N 0.823 109.747 108.800 0.206 0.000 2.198 19 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 19 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 19 G C -0.355 174.609 174.900 0.107 0.000 1.025 19 G CA 0.494 45.665 45.100 0.119 0.000 0.769 19 G HN 0.372 nan 8.290 nan 0.000 0.507 20 D N -0.323 120.149 120.400 0.121 0.000 2.308 20 D HA 0.432 5.072 4.640 -0.000 0.000 0.242 20 D C 1.803 178.121 176.300 0.030 0.000 1.059 20 D CA 0.059 54.107 54.000 0.080 0.000 0.830 20 D CB 1.917 42.777 40.800 0.100 0.000 1.161 20 D HN 0.449 nan 8.370 nan 0.000 0.494 21 V N 3.948 123.881 119.914 0.031 0.000 2.287 21 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 21 V C 2.186 178.281 176.094 0.002 0.000 1.053 21 V CA 1.321 63.629 62.300 0.012 0.000 1.027 21 V CB -0.778 31.057 31.823 0.019 0.000 0.646 21 V HN 0.556 nan 8.190 nan 0.000 0.447 22 L N 0.509 121.757 121.223 0.041 0.000 2.081 22 L HA -0.104 4.236 4.340 -0.000 0.000 0.212 22 L C 2.471 179.358 176.870 0.027 0.000 1.080 22 L CA 2.347 57.247 54.840 0.100 0.000 0.754 22 L CB -0.675 41.508 42.059 0.207 0.000 0.893 22 L HN 0.281 nan 8.230 nan 0.000 0.433 23 V N -1.029 118.780 119.914 -0.175 0.000 2.913 23 V HA -0.217 3.903 4.120 -0.000 0.000 0.260 23 V C 2.243 178.056 176.094 -0.469 0.000 1.098 23 V CA 1.791 63.731 62.300 -0.600 0.000 1.121 23 V CB -1.136 30.277 31.823 -0.683 0.000 0.714 23 V HN 0.561 nan 8.190 nan 0.000 0.487 24 T N 0.418 114.843 114.554 -0.216 0.000 2.735 24 T HA -0.004 4.346 4.350 -0.000 0.000 0.256 24 T C 2.223 176.847 174.700 -0.126 0.000 1.042 24 T CA 1.229 63.232 62.100 -0.162 0.000 1.147 24 T CB -0.477 68.344 68.868 -0.078 0.000 0.865 24 T HN 0.513 nan 8.240 nan 0.000 0.421 25 A N 1.586 124.373 122.820 -0.054 0.000 1.909 25 A HA -0.213 4.107 4.320 -0.000 0.000 0.221 25 A C 2.036 179.620 177.584 -0.001 0.000 1.223 25 A CA 2.110 54.142 52.037 -0.009 0.000 0.658 25 A CB -1.284 17.745 19.000 0.049 0.000 0.831 25 A HN 0.433 nan 8.150 nan 0.000 0.462 26 F N 0.263 120.141 119.950 -0.121 0.000 2.075 26 F HA -0.137 4.390 4.527 -0.000 0.000 0.297 26 F C 2.135 177.825 175.800 -0.183 0.000 1.113 26 F CA 1.707 59.645 58.000 -0.103 0.000 1.218 26 F CB -0.351 38.570 39.000 -0.132 0.000 0.984 26 F HN 0.202 nan 8.300 nan 0.000 0.472 27 I N 0.398 120.818 120.570 -0.251 0.000 2.151 27 I HA -0.426 3.744 4.170 -0.000 0.000 0.243 27 I C 2.198 178.186 176.117 -0.216 0.000 1.080 27 I CA 1.517 62.652 61.300 -0.276 0.000 1.339 27 I CB -0.709 37.097 38.000 -0.323 0.000 1.039 27 I HN 0.249 nan 8.210 nan 0.000 0.409 28 N N 1.055 119.651 118.700 -0.174 0.000 2.025 28 N HA -0.198 4.542 4.740 -0.000 0.000 0.194 28 N C 1.796 177.214 175.510 -0.153 0.000 1.044 28 N CA 1.309 54.280 53.050 -0.131 0.000 0.851 28 N CB -0.406 38.023 38.487 -0.097 0.000 1.036 28 N HN 0.281 nan 8.380 nan 0.000 0.422 29 K N 1.165 121.448 120.400 -0.195 0.000 2.218 29 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 29 K C 2.109 178.566 176.600 -0.238 0.000 1.046 29 K CA 0.627 56.788 56.287 -0.211 0.000 0.933 29 K CB -0.379 31.971 32.500 -0.250 0.000 0.728 29 K HN 0.353 nan 8.250 nan 0.000 0.454 30 I N 0.512 120.900 120.570 -0.303 0.000 2.406 30 I HA -0.111 4.059 4.170 -0.000 0.000 0.249 30 I C 1.595 177.635 176.117 -0.128 0.000 1.122 30 I CA -0.004 61.157 61.300 -0.231 0.000 1.431 30 I CB -0.134 37.733 38.000 -0.223 0.000 1.087 30 I HN 0.144 nan 8.210 nan 0.000 0.424 31 M N 3.267 122.797 119.600 -0.117 0.000 2.250 31 M HA 0.062 4.542 4.480 -0.000 0.000 0.337 31 M C 0.075 176.338 176.300 -0.061 0.000 1.161 31 M CA 0.673 55.929 55.300 -0.074 0.000 1.088 31 M CB 0.301 32.860 32.600 -0.069 0.000 1.639 31 M HN 0.166 nan 8.290 nan 0.000 0.447 32 R N 3.081 123.556 120.500 -0.042 0.000 2.564 32 R HA 0.382 4.722 4.340 -0.000 0.000 0.284 32 R C -1.383 174.903 176.300 -0.023 0.000 1.031 32 R CA -0.687 55.393 56.100 -0.033 0.000 0.904 32 R CB 1.038 31.321 30.300 -0.029 0.000 1.199 32 R HN 0.844 nan 8.270 nan 0.000 0.443 33 D N 2.137 122.525 120.400 -0.020 0.000 2.873 33 D HA -0.127 4.513 4.640 -0.000 0.000 0.228 33 D C 0.591 176.882 176.300 -0.014 0.000 1.122 33 D CA 1.660 55.651 54.000 -0.015 0.000 0.758 33 D CB -1.224 39.570 40.800 -0.011 0.000 1.094 33 D HN 1.191 nan 8.370 nan 0.000 0.434 34 G N 0.747 109.536 108.800 -0.019 0.000 2.390 34 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.299 34 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.299 34 G C 0.356 175.248 174.900 -0.013 0.000 1.002 34 G CA 0.861 45.951 45.100 -0.017 0.000 0.979 34 G HN 0.491 nan 8.290 nan 0.000 0.513 35 K N -0.181 120.210 120.400 -0.014 0.000 2.805 35 K HA 0.228 4.548 4.320 -0.000 0.000 0.227 35 K C 1.400 177.995 176.600 -0.009 0.000 1.207 35 K CA -0.456 55.827 56.287 -0.007 0.000 1.153 35 K CB 0.700 33.197 32.500 -0.006 0.000 1.688 35 K HN 0.281 nan 8.250 nan 0.000 0.467 36 K N 1.128 121.521 120.400 -0.011 0.000 2.589 36 K HA -0.169 4.151 4.320 -0.000 0.000 0.195 36 K C 1.055 177.658 176.600 0.005 0.000 1.042 36 K CA 0.855 57.134 56.287 -0.013 0.000 0.940 36 K CB 0.049 32.541 32.500 -0.013 0.000 0.776 36 K HN 0.377 nan 8.250 nan 0.000 0.487 37 N N 0.124 118.834 118.700 0.016 0.000 2.324 37 N HA -0.104 4.636 4.740 -0.000 0.000 0.192 37 N C 1.738 177.271 175.510 0.039 0.000 1.046 37 N CA 0.419 53.492 53.050 0.038 0.000 0.898 37 N CB -0.064 38.443 38.487 0.034 0.000 1.079 37 N HN 0.087 nan 8.380 nan 0.000 0.456 38 L N 1.814 123.052 121.223 0.026 0.000 2.211 38 L HA -0.159 4.181 4.340 -0.000 0.000 0.216 38 L C 1.947 178.828 176.870 0.019 0.000 1.092 38 L CA 1.828 56.681 54.840 0.023 0.000 0.767 38 L CB -0.741 41.325 42.059 0.012 0.000 0.894 38 L HN 0.242 nan 8.230 nan 0.000 0.437 39 A N -0.688 122.134 122.820 0.004 0.000 1.850 39 A HA 0.186 4.506 4.320 -0.000 0.000 0.212 39 A C 2.465 180.042 177.584 -0.010 0.000 1.208 39 A CA 1.296 53.323 52.037 -0.015 0.000 0.609 39 A CB -1.284 17.688 19.000 -0.047 0.000 0.860 39 A HN 0.529 nan 8.150 nan 0.000 0.448 40 A N 0.232 123.039 122.820 -0.021 0.000 1.927 40 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 40 A C 2.185 179.790 177.584 0.035 0.000 1.185 40 A CA 2.244 54.242 52.037 -0.066 0.000 0.639 40 A CB -0.642 18.388 19.000 0.049 0.000 0.820 40 A HN 0.629 nan 8.150 nan 0.000 0.451 41 R N -0.172 120.403 120.500 0.126 0.000 2.177 41 R HA -0.174 4.166 4.340 -0.000 0.000 0.221 41 R C 1.956 178.335 176.300 0.132 0.000 1.110 41 R CA 2.234 58.436 56.100 0.169 0.000 0.875 41 R CB -0.733 29.629 30.300 0.102 0.000 0.810 41 R HN 0.452 nan 8.270 nan 0.000 0.437 42 I N 0.175 120.790 120.570 0.075 0.000 2.203 42 I HA -0.430 3.740 4.170 -0.000 0.000 0.237 42 I C 2.424 178.570 176.117 0.048 0.000 0.993 42 I CA 2.257 63.588 61.300 0.052 0.000 1.277 42 I CB -0.673 37.352 38.000 0.043 0.000 0.984 42 I HN 0.367 nan 8.210 nan 0.000 0.402 43 F N 0.857 120.765 119.950 -0.070 0.000 2.063 43 F HA -0.344 4.183 4.527 -0.000 0.000 0.298 43 F C 2.467 178.216 175.800 -0.085 0.000 1.109 43 F CA 1.909 59.844 58.000 -0.109 0.000 1.212 43 F CB -0.852 37.977 39.000 -0.286 0.000 0.973 43 F HN 0.023 nan 8.300 nan 0.000 0.480 44 Y N 0.686 121.026 120.300 0.066 0.000 2.097 44 Y HA -0.329 4.221 4.550 -0.000 0.000 0.282 44 Y C 2.623 178.460 175.900 -0.106 0.000 1.152 44 Y CA 0.999 59.096 58.100 -0.005 0.000 1.136 44 Y CB -0.636 37.909 38.460 0.142 0.000 0.975 44 Y HN 0.126 nan 8.280 nan 0.000 0.498 45 D N 0.309 120.776 120.400 0.112 0.000 2.120 45 D HA -0.268 4.372 4.640 -0.000 0.000 0.191 45 D C 2.251 178.518 176.300 -0.055 0.000 0.994 45 D CA 1.656 55.673 54.000 0.029 0.000 0.838 45 D CB -0.832 39.981 40.800 0.022 0.000 0.976 45 D HN 0.369 nan 8.370 nan 0.000 0.447 46 A N 0.554 123.309 122.820 -0.108 0.000 2.084 46 A HA -0.212 4.108 4.320 -0.000 0.000 0.221 46 A C 2.436 179.876 177.584 -0.239 0.000 1.161 46 A CA 1.513 53.454 52.037 -0.160 0.000 0.653 46 A CB -1.075 17.835 19.000 -0.150 0.000 0.802 46 A HN 0.450 nan 8.150 nan 0.000 0.457 47 C N -0.790 118.292 119.300 -0.364 0.000 2.481 47 C HA 0.138 4.598 4.460 -0.000 0.000 0.275 47 C C 1.839 176.763 174.990 -0.111 0.000 1.419 47 C CA 0.839 59.608 59.018 -0.415 0.000 1.773 47 C CB -1.067 26.281 27.740 -0.654 0.000 1.862 47 C HN 0.532 nan 8.230 nan 0.000 0.530 48 K N -0.110 120.259 120.400 -0.051 0.000 2.576 48 K HA 0.314 4.634 4.320 -0.000 0.000 0.209 48 K C 0.716 177.307 176.600 -0.015 0.000 1.049 48 K CA 0.040 56.327 56.287 -0.001 0.000 1.140 48 K CB 0.345 32.856 32.500 0.019 0.000 0.871 48 K HN 0.513 nan 8.250 nan 0.000 0.479 49 I N -0.144 120.404 120.570 -0.038 0.000 4.139 49 I HA 0.015 4.185 4.170 -0.000 0.000 0.320 49 I C 1.564 177.679 176.117 -0.004 0.000 1.290 49 I CA 0.240 61.523 61.300 -0.029 0.000 1.253 49 I CB 0.359 38.319 38.000 -0.066 0.000 1.122 49 I HN 0.100 nan 8.210 nan 0.000 0.421 50 I N 0.508 121.071 120.570 -0.011 0.000 2.546 50 I HA -0.200 3.970 4.170 -0.000 0.000 0.255 50 I C 2.534 178.666 176.117 0.025 0.000 1.163 50 I CA 0.881 62.190 61.300 0.016 0.000 1.457 50 I CB -0.268 37.736 38.000 0.006 0.000 1.092 50 I HN 0.282 nan 8.210 nan 0.000 0.434 51 Q N 0.971 120.783 119.800 0.020 0.000 1.994 51 Q HA -0.192 4.148 4.340 -0.000 0.000 0.198 51 Q C 1.887 177.899 176.000 0.020 0.000 0.976 51 Q CA 1.342 57.159 55.803 0.023 0.000 0.828 51 Q CB -0.387 28.364 28.738 0.023 0.000 0.894 51 Q HN 0.484 nan 8.270 nan 0.000 0.432 52 E N 0.522 120.732 120.200 0.016 0.000 2.533 52 E HA -0.138 4.212 4.350 -0.000 0.000 0.203 52 E C 0.084 176.698 176.600 0.023 0.000 1.101 52 E CA 0.519 56.928 56.400 0.016 0.000 0.894 52 E CB 0.161 29.868 29.700 0.012 0.000 0.843 52 E HN 0.116 nan 8.360 nan 0.000 0.552 53 K N -0.732 119.685 120.400 0.028 0.000 2.586 53 K HA 0.153 4.473 4.320 -0.000 0.000 0.198 53 K C -0.964 175.655 176.600 0.030 0.000 1.170 53 K CA 0.002 56.310 56.287 0.035 0.000 1.069 53 K CB 1.762 34.297 32.500 0.057 0.000 0.944 53 K HN -0.135 nan 8.250 nan 0.000 0.572 54 T N -1.353 113.217 114.554 0.027 0.000 3.087 54 T HA 0.131 4.481 4.350 -0.000 0.000 0.351 54 T C 0.513 175.227 174.700 0.024 0.000 1.520 54 T CA -0.648 61.467 62.100 0.025 0.000 1.111 54 T CB 1.678 70.563 68.868 0.029 0.000 1.353 54 T HN 0.125 nan 8.240 nan 0.000 0.481 55 G N 0.838 109.651 108.800 0.021 0.000 2.679 55 G HA2 0.019 3.979 3.960 -0.000 0.000 0.212 55 G HA3 0.019 3.979 3.960 -0.000 0.000 0.212 55 G C 0.367 175.282 174.900 0.025 0.000 1.137 55 G CA 0.386 45.498 45.100 0.020 0.000 0.787 55 G HN 0.636 nan 8.290 nan 0.000 0.534 56 Q N 0.830 120.649 119.800 0.031 0.000 2.314 56 Q HA 0.234 4.574 4.340 -0.000 0.000 0.258 56 Q C -0.534 175.498 176.000 0.054 0.000 0.954 56 Q CA -0.191 55.636 55.803 0.040 0.000 0.890 56 Q CB 1.104 29.867 28.738 0.041 0.000 1.210 56 Q HN 0.415 nan 8.270 nan 0.000 0.410 57 E N 4.605 124.844 120.200 0.065 0.000 2.417 57 E HA -0.078 4.272 4.350 -0.000 0.000 0.261 57 E C -1.461 175.217 176.600 0.130 0.000 1.000 57 E CA -1.090 55.365 56.400 0.092 0.000 0.919 57 E CB 0.313 30.071 29.700 0.096 0.000 0.955 57 E HN 0.438 nan 8.360 nan 0.000 0.455 58 P HA -0.299 nan 4.420 nan 0.000 0.218 58 P C 1.433 178.841 177.300 0.180 0.000 1.165 58 P CA 1.183 64.370 63.100 0.144 0.000 0.922 58 P CB 0.151 31.956 31.700 0.175 0.000 0.794 59 L N 0.848 122.255 121.223 0.307 0.000 1.957 59 L HA -0.218 4.122 4.340 -0.000 0.000 0.228 59 L C 2.801 179.817 176.870 0.243 0.000 1.086 59 L CA 2.615 57.621 54.840 0.276 0.000 0.796 59 L CB -1.725 40.597 42.059 0.439 0.000 0.900 59 L HN -0.080 nan 8.230 nan 0.000 0.439 60 K N -1.228 119.285 120.400 0.188 0.000 2.163 60 K HA -0.248 4.072 4.320 -0.000 0.000 0.210 60 K C 1.735 178.393 176.600 0.097 0.000 1.048 60 K CA 2.382 58.743 56.287 0.124 0.000 0.928 60 K CB -0.277 32.279 32.500 0.092 0.000 0.716 60 K HN 0.387 nan 8.250 nan 0.000 0.459 61 V N 0.866 120.844 119.914 0.107 0.000 2.223 61 V HA -0.243 3.877 4.120 -0.000 0.000 0.244 61 V C 2.057 178.194 176.094 0.072 0.000 1.045 61 V CA 2.097 64.442 62.300 0.075 0.000 1.000 61 V CB -0.832 31.035 31.823 0.073 0.000 0.635 61 V HN 0.410 nan 8.190 nan 0.000 0.445 62 F N 1.603 121.525 119.950 -0.046 0.000 2.043 62 F HA -0.257 4.270 4.527 -0.000 0.000 0.297 62 F C 2.489 178.242 175.800 -0.078 0.000 1.118 62 F CA 2.100 60.040 58.000 -0.100 0.000 1.202 62 F CB -0.475 38.461 39.000 -0.106 0.000 0.965 62 F HN -0.051 nan 8.300 nan 0.000 0.482 63 K N 0.004 120.362 120.400 -0.071 0.000 2.173 63 K HA -0.277 4.043 4.320 -0.000 0.000 0.207 63 K C 2.055 178.544 176.600 -0.186 0.000 1.046 63 K CA 1.863 58.046 56.287 -0.173 0.000 0.929 63 K CB -0.528 32.001 32.500 0.049 0.000 0.720 63 K HN 0.435 nan 8.250 nan 0.000 0.453 64 Q N 0.310 120.046 119.800 -0.107 0.000 2.062 64 Q HA 0.040 4.380 4.340 -0.000 0.000 0.196 64 Q C 1.937 177.871 176.000 -0.110 0.000 0.967 64 Q CA 1.635 57.392 55.803 -0.077 0.000 0.832 64 Q CB -0.300 28.422 28.738 -0.026 0.000 0.899 64 Q HN 0.255 nan 8.270 nan 0.000 0.442 65 A N -0.328 122.411 122.820 -0.134 0.000 1.917 65 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 65 A C 2.238 179.729 177.584 -0.154 0.000 1.182 65 A CA 1.855 53.821 52.037 -0.118 0.000 0.633 65 A CB -1.069 17.866 19.000 -0.109 0.000 0.819 65 A HN 0.272 nan 8.150 nan 0.000 0.448 66 V N 0.056 119.784 119.914 -0.310 0.000 2.214 66 V HA -0.279 3.841 4.120 -0.000 0.000 0.245 66 V C 2.504 178.520 176.094 -0.130 0.000 1.047 66 V CA 2.428 64.564 62.300 -0.273 0.000 0.998 66 V CB -0.893 30.655 31.823 -0.458 0.000 0.633 66 V HN 0.749 nan 8.190 nan 0.000 0.446 67 E N 0.591 120.713 120.200 -0.129 0.000 2.401 67 E HA -0.245 4.105 4.350 -0.000 0.000 0.204 67 E C 1.683 178.264 176.600 -0.031 0.000 1.036 67 E CA 1.697 58.058 56.400 -0.065 0.000 0.856 67 E CB -0.279 29.387 29.700 -0.057 0.000 0.770 67 E HN 0.651 nan 8.360 nan 0.000 0.527 68 N N -1.242 117.441 118.700 -0.029 0.000 2.482 68 N HA -0.007 4.733 4.740 -0.000 0.000 0.179 68 N C 1.353 176.883 175.510 0.034 0.000 1.039 68 N CA 1.052 54.101 53.050 -0.002 0.000 0.884 68 N CB 0.233 38.713 38.487 -0.010 0.000 1.113 68 N HN 0.103 nan 8.380 nan 0.000 0.440 69 V N 1.669 121.618 119.914 0.059 0.000 3.305 69 V HA -0.029 4.091 4.120 -0.000 0.000 0.269 69 V C 0.731 176.981 176.094 0.260 0.000 1.157 69 V CA 0.673 63.067 62.300 0.156 0.000 1.157 69 V CB -0.705 31.243 31.823 0.210 0.000 0.772 69 V HN 0.129 nan 8.190 nan 0.000 0.498 70 K N 3.177 123.664 120.400 0.146 0.000 2.402 70 K HA 0.162 4.482 4.320 -0.000 0.000 0.285 70 K C -2.347 174.358 176.600 0.175 0.000 1.054 70 K CA -1.201 55.169 56.287 0.138 0.000 1.001 70 K CB 0.460 32.987 32.500 0.045 0.000 0.946 70 K HN 0.239 nan 8.250 nan 0.000 0.473 71 P HA 0.131 nan 4.420 nan 0.000 0.281 71 P C -0.403 176.965 177.300 0.115 0.000 1.252 71 P CA -0.233 63.012 63.100 0.243 0.000 0.778 71 P CB 1.128 33.095 31.700 0.446 0.000 0.895 72 R N 1.838 122.381 120.500 0.073 0.000 2.173 72 R HA 0.240 4.580 4.340 -0.000 0.000 0.208 72 R C 0.651 176.966 176.300 0.024 0.000 1.035 72 R CA 0.693 56.814 56.100 0.036 0.000 1.004 72 R CB 0.096 30.409 30.300 0.022 0.000 0.917 72 R HN 0.489 nan 8.270 nan 0.000 0.462 73 M N 0.195 119.816 119.600 0.036 0.000 2.531 73 M HA 0.270 4.750 4.480 -0.000 0.000 0.286 73 M C -0.804 175.524 176.300 0.045 0.000 1.232 73 M CA -0.735 54.577 55.300 0.021 0.000 0.877 73 M CB 2.392 34.998 32.600 0.011 0.000 1.726 73 M HN 0.034 nan 8.290 nan 0.000 0.463 74 E N 0.534 120.753 120.200 0.030 0.000 2.456 74 E HA 0.796 5.146 4.350 -0.000 0.000 0.278 74 E C -1.759 174.860 176.600 0.031 0.000 1.034 74 E CA -0.934 55.501 56.400 0.057 0.000 0.846 74 E CB 2.057 31.804 29.700 0.078 0.000 1.460 74 E HN 0.333 nan 8.360 nan 0.000 0.463 75 V N 0.841 120.787 119.914 0.053 0.000 2.447 75 V HA 0.488 4.608 4.120 -0.000 0.000 0.292 75 V C -0.383 175.755 176.094 0.074 0.000 1.021 75 V CA -0.843 61.490 62.300 0.057 0.000 0.850 75 V CB 0.964 32.840 31.823 0.089 0.000 1.005 75 V HN 0.562 nan 8.190 nan 0.000 0.426 76 R N 2.039 122.568 120.500 0.048 0.000 2.308 76 R HA 0.535 4.875 4.340 -0.000 0.000 0.305 76 R C 0.690 177.127 176.300 0.229 0.000 1.053 76 R CA -0.169 56.006 56.100 0.125 0.000 0.957 76 R CB 1.657 32.021 30.300 0.107 0.000 1.022 76 R HN 0.784 nan 8.270 nan 0.000 0.461 77 S N 1.688 117.512 115.700 0.208 0.000 2.641 77 S HA 0.204 4.674 4.470 -0.000 0.000 0.251 77 S C 0.220 174.951 174.600 0.219 0.000 1.332 77 S CA 0.174 58.483 58.200 0.182 0.000 0.968 77 S CB 0.581 63.846 63.200 0.108 0.000 0.987 77 S HN 0.656 nan 8.310 nan 0.000 0.587 78 R N -0.398 120.149 120.500 0.078 0.000 2.993 78 R HA 0.274 4.614 4.340 -0.000 0.000 0.288 78 R C -1.960 174.218 176.300 -0.204 0.000 0.982 78 R CA -0.673 55.394 56.100 -0.055 0.000 0.832 78 R CB 0.451 30.770 30.300 0.031 0.000 1.340 78 R HN 0.709 nan 8.270 nan 0.000 0.516 79 R N 1.188 121.503 120.500 -0.309 0.000 2.538 79 R HA 0.530 4.870 4.340 -0.000 0.000 0.292 79 R C -1.499 174.517 176.300 -0.472 0.000 1.008 79 R CA -0.817 55.044 56.100 -0.398 0.000 0.896 79 R CB 2.514 32.642 30.300 -0.287 0.000 1.187 79 R HN 0.253 nan 8.270 nan 0.000 0.440 80 V N 1.692 121.223 119.914 -0.638 0.000 2.483 80 V HA 0.369 4.489 4.120 -0.000 0.000 0.297 80 V C 1.005 176.874 176.094 -0.375 0.000 1.027 80 V CA 0.014 61.992 62.300 -0.536 0.000 0.855 80 V CB 1.549 32.924 31.823 -0.747 0.000 0.995 80 V HN 1.097 nan 8.190 nan 0.000 0.424 81 G N 3.466 112.137 108.800 -0.215 0.000 2.238 81 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.270 81 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.270 81 G C 1.068 175.881 174.900 -0.145 0.000 0.977 81 G CA 0.761 45.782 45.100 -0.131 0.000 0.639 81 G HN 2.374 nan 8.290 nan 0.000 0.544 82 G N -2.192 106.478 108.800 -0.217 0.000 2.148 82 G HA2 0.478 4.438 3.960 -0.000 0.000 0.120 82 G HA3 0.478 4.438 3.960 -0.000 0.000 0.120 82 G C 0.113 174.872 174.900 -0.234 0.000 1.034 82 G CA 0.944 45.934 45.100 -0.184 0.000 0.710 82 G HN 2.198 nan 8.290 nan 0.000 0.495 83 A N -0.088 122.486 122.820 -0.411 0.000 2.435 83 A HA 0.783 5.103 4.320 -0.000 0.000 0.304 83 A C -0.262 176.917 177.584 -0.675 0.000 1.064 83 A CA -0.735 50.980 52.037 -0.536 0.000 0.727 83 A CB 1.068 19.625 19.000 -0.738 0.000 1.284 83 A HN 0.146 nan 8.150 nan 0.000 0.415 84 N N 2.067 120.529 118.700 -0.396 0.000 3.083 84 N HA 0.222 4.962 4.740 -0.000 0.000 0.260 84 N C -0.996 174.468 175.510 -0.077 0.000 1.163 84 N CA 0.324 53.228 53.050 -0.242 0.000 1.060 84 N CB 0.059 38.489 38.487 -0.096 0.000 1.345 84 N HN 0.669 nan 8.380 nan 0.000 0.515 85 Y N 0.232 120.426 120.300 -0.177 0.000 2.281 85 Y HA 0.139 4.689 4.550 -0.000 0.000 0.337 85 Y C 1.094 177.004 175.900 0.017 0.000 1.304 85 Y CA -0.825 57.164 58.100 -0.186 0.000 1.465 85 Y CB 0.926 39.035 38.460 -0.586 0.000 1.350 85 Y HN 0.069 nan 8.280 nan 0.000 0.575 86 Q N 1.735 121.762 119.800 0.377 0.000 2.425 86 Q HA 0.266 4.606 4.340 -0.000 0.000 0.254 86 Q C -1.027 175.187 176.000 0.356 0.000 1.032 86 Q CA -0.533 55.455 55.803 0.308 0.000 0.798 86 Q CB 1.571 30.462 28.738 0.254 0.000 1.210 86 Q HN 0.403 nan 8.270 nan 0.000 0.491 87 V N 5.834 125.944 119.914 0.326 0.000 2.470 87 V HA 0.162 4.282 4.120 -0.000 0.000 0.276 87 V C -1.840 174.330 176.094 0.126 0.000 1.040 87 V CA -1.214 61.266 62.300 0.299 0.000 1.008 87 V CB 0.866 32.907 31.823 0.364 0.000 0.990 87 V HN 0.500 nan 8.190 nan 0.000 0.477 88 P HA 0.283 nan 4.420 nan 0.000 0.280 88 P C -0.851 176.432 177.300 -0.029 0.000 1.300 88 P CA -0.086 63.038 63.100 0.040 0.000 0.785 88 P CB 0.660 32.394 31.700 0.057 0.000 0.874 89 M N 0.702 120.249 119.600 -0.088 0.000 2.593 89 M HA 0.539 5.019 4.480 -0.000 0.000 0.290 89 M C -0.101 176.136 176.300 -0.104 0.000 1.244 89 M CA -1.235 53.979 55.300 -0.143 0.000 0.857 89 M CB 1.785 34.193 32.600 -0.321 0.000 1.738 89 M HN -0.043 nan 8.290 nan 0.000 0.461 90 E N 1.222 121.365 120.200 -0.094 0.000 2.478 90 E HA 0.213 4.563 4.350 -0.000 0.000 0.262 90 E C -0.736 175.825 176.600 -0.065 0.000 1.243 90 E CA 0.079 56.441 56.400 -0.063 0.000 1.039 90 E CB 0.573 30.239 29.700 -0.056 0.000 0.983 90 E HN 0.514 nan 8.360 nan 0.000 0.479 91 V N 0.882 120.772 119.914 -0.041 0.000 2.531 91 V HA 0.094 4.214 4.120 -0.000 0.000 0.301 91 V C 0.248 176.320 176.094 -0.037 0.000 1.034 91 V CA -0.878 61.398 62.300 -0.039 0.000 0.865 91 V CB 1.843 33.655 31.823 -0.017 0.000 0.995 91 V HN 0.679 nan 8.190 nan 0.000 0.424 92 S N 7.352 123.026 115.700 -0.043 0.000 2.626 92 S HA 0.052 4.522 4.470 -0.000 0.000 0.303 92 S C -0.526 174.055 174.600 -0.033 0.000 1.256 92 S CA -0.317 57.862 58.200 -0.035 0.000 1.069 92 S CB 0.628 63.808 63.200 -0.034 0.000 0.807 92 S HN 0.714 nan 8.310 nan 0.000 0.500 93 P HA -0.200 nan 4.420 nan 0.000 0.219 93 P C 1.207 178.490 177.300 -0.028 0.000 1.144 93 P CA 1.128 64.214 63.100 -0.023 0.000 0.806 93 P CB 0.123 31.814 31.700 -0.016 0.000 0.771 94 R N 0.953 121.435 120.500 -0.030 0.000 2.051 94 R HA 0.004 4.344 4.340 -0.000 0.000 0.225 94 R C 2.618 178.887 176.300 -0.052 0.000 1.155 94 R CA 1.371 57.451 56.100 -0.034 0.000 0.945 94 R CB -1.450 28.834 30.300 -0.027 0.000 0.840 94 R HN -0.139 nan 8.270 nan 0.000 0.432 95 R N 0.380 120.845 120.500 -0.059 0.000 2.133 95 R HA -0.227 4.113 4.340 -0.000 0.000 0.247 95 R C 2.247 178.474 176.300 -0.122 0.000 1.151 95 R CA 2.222 58.269 56.100 -0.087 0.000 0.971 95 R CB -0.241 30.013 30.300 -0.077 0.000 0.866 95 R HN 0.509 nan 8.270 nan 0.000 0.447 96 Q N 0.085 119.831 119.800 -0.090 0.000 2.029 96 Q HA -0.319 4.021 4.340 -0.000 0.000 0.209 96 Q C 2.240 178.172 176.000 -0.114 0.000 0.999 96 Q CA 2.348 58.098 55.803 -0.088 0.000 0.857 96 Q CB -0.247 28.467 28.738 -0.041 0.000 0.926 96 Q HN 0.528 nan 8.270 nan 0.000 0.415 97 Q N 0.264 120.015 119.800 -0.082 0.000 2.045 97 Q HA -0.215 4.125 4.340 -0.000 0.000 0.206 97 Q C 2.138 178.076 176.000 -0.104 0.000 0.991 97 Q CA 2.051 57.811 55.803 -0.071 0.000 0.851 97 Q CB -0.054 28.658 28.738 -0.044 0.000 0.911 97 Q HN 0.250 nan 8.270 nan 0.000 0.418 98 S N 0.944 116.570 115.700 -0.124 0.000 2.368 98 S HA -0.215 4.255 4.470 -0.000 0.000 0.226 98 S C 1.923 176.362 174.600 -0.268 0.000 1.044 98 S CA 1.728 59.835 58.200 -0.155 0.000 1.062 98 S CB -0.426 62.687 63.200 -0.145 0.000 0.931 98 S HN 0.381 nan 8.310 nan 0.000 0.440 99 L N 0.859 121.825 121.223 -0.427 0.000 2.044 99 L HA -0.057 4.283 4.340 -0.000 0.000 0.205 99 L C 2.864 179.247 176.870 -0.812 0.000 1.075 99 L CA 1.039 55.337 54.840 -0.904 0.000 0.747 99 L CB -0.852 40.439 42.059 -1.279 0.000 0.903 99 L HN 0.330 nan 8.230 nan 0.000 0.435 100 A N 0.619 123.236 122.820 -0.338 0.000 1.851 100 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 100 A C 2.273 179.911 177.584 0.090 0.000 1.195 100 A CA 1.681 53.747 52.037 0.047 0.000 0.622 100 A CB -0.951 18.076 19.000 0.046 0.000 0.831 100 A HN 0.317 nan 8.150 nan 0.000 0.444 101 L N -1.055 120.191 121.223 0.039 0.000 1.990 101 L HA -0.278 4.062 4.340 -0.000 0.000 0.213 101 L C 2.888 179.829 176.870 0.119 0.000 1.072 101 L CA 2.205 57.145 54.840 0.167 0.000 0.755 101 L CB -0.574 41.567 42.059 0.137 0.000 0.889 101 L HN 0.549 nan 8.230 nan 0.000 0.432 102 R N -0.502 119.977 120.500 -0.035 0.000 2.082 102 R HA -0.237 4.103 4.340 -0.000 0.000 0.234 102 R C 2.295 178.654 176.300 0.097 0.000 1.136 102 R CA 2.158 58.228 56.100 -0.050 0.000 0.935 102 R CB -0.441 29.757 30.300 -0.170 0.000 0.842 102 R HN 0.320 nan 8.270 nan 0.000 0.430 103 W N 1.174 122.499 121.300 0.041 0.000 2.305 103 W HA -0.223 4.437 4.660 -0.000 0.000 0.308 103 W C 2.150 178.711 176.519 0.070 0.000 1.226 103 W CA 0.952 58.324 57.345 0.044 0.000 1.253 103 W CB -1.027 28.455 29.460 0.036 0.000 1.146 103 W HN 0.233 nan 8.180 nan 0.000 0.507 104 L N -0.625 120.813 121.223 0.359 0.000 1.955 104 L HA -0.287 4.053 4.340 -0.000 0.000 0.213 104 L C 2.428 179.456 176.870 0.265 0.000 1.072 104 L CA 1.568 56.605 54.840 0.329 0.000 0.755 104 L CB -1.602 40.742 42.059 0.474 0.000 0.888 104 L HN -0.272 nan 8.230 nan 0.000 0.432 105 V N -0.441 119.584 119.914 0.184 0.000 2.317 105 V HA -0.377 3.743 4.120 -0.000 0.000 0.251 105 V C 2.494 178.629 176.094 0.069 0.000 1.065 105 V CA 1.966 64.290 62.300 0.040 0.000 1.049 105 V CB -0.709 31.032 31.823 -0.136 0.000 0.651 105 V HN 0.512 nan 8.190 nan 0.000 0.450 106 Q N -0.397 119.463 119.800 0.100 0.000 1.993 106 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 106 Q C 2.497 178.553 176.000 0.094 0.000 0.984 106 Q CA 1.768 57.629 55.803 0.097 0.000 0.837 106 Q CB -0.477 28.346 28.738 0.142 0.000 0.902 106 Q HN 0.661 nan 8.270 nan 0.000 0.423 107 A N 1.238 124.129 122.820 0.117 0.000 1.940 107 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 107 A C 2.287 179.924 177.584 0.089 0.000 1.176 107 A CA 1.776 53.865 52.037 0.087 0.000 0.631 107 A CB -0.908 18.145 19.000 0.088 0.000 0.814 107 A HN 0.429 nan 8.150 nan 0.000 0.446 108 A N 0.585 123.474 122.820 0.115 0.000 1.851 108 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 108 A C 1.731 179.364 177.584 0.081 0.000 1.195 108 A CA 1.590 53.696 52.037 0.116 0.000 0.622 108 A CB -0.954 18.137 19.000 0.151 0.000 0.831 108 A HN 0.710 nan 8.150 nan 0.000 0.444 109 N N -0.274 118.465 118.700 0.064 0.000 2.626 109 N HA -0.083 4.657 4.740 -0.000 0.000 0.193 109 N C 1.067 176.602 175.510 0.042 0.000 1.213 109 N CA 0.190 53.267 53.050 0.045 0.000 0.914 109 N CB 0.036 38.541 38.487 0.030 0.000 0.994 109 N HN 0.451 nan 8.380 nan 0.000 0.447 110 Q N 0.503 120.332 119.800 0.048 0.000 2.376 110 Q HA 0.132 4.472 4.340 -0.000 0.000 0.206 110 Q C 0.667 176.691 176.000 0.038 0.000 0.921 110 Q CA 0.317 56.143 55.803 0.039 0.000 0.911 110 Q CB 0.391 29.150 28.738 0.036 0.000 1.032 110 Q HN 0.341 nan 8.270 nan 0.000 0.510 111 R N 0.977 121.508 120.500 0.051 0.000 2.893 111 R HA -0.017 4.323 4.340 -0.000 0.000 0.279 111 R C -1.164 175.165 176.300 0.048 0.000 1.076 111 R CA -0.589 55.545 56.100 0.056 0.000 1.203 111 R CB -0.063 30.287 30.300 0.083 0.000 1.137 111 R HN 0.032 nan 8.270 nan 0.000 0.541 112 P HA -0.035 nan 4.420 nan 0.000 0.224 112 P C -0.744 176.585 177.300 0.048 0.000 1.159 112 P CA 0.600 63.726 63.100 0.043 0.000 0.824 112 P CB 0.132 31.854 31.700 0.037 0.000 0.833 113 E N 1.560 121.801 120.200 0.069 0.000 2.653 113 E HA -0.113 4.237 4.350 -0.000 0.000 0.264 113 E C 0.952 177.573 176.600 0.034 0.000 0.949 113 E CA 0.404 56.840 56.400 0.061 0.000 0.953 113 E CB 0.707 30.451 29.700 0.074 0.000 0.925 113 E HN 0.261 nan 8.360 nan 0.000 0.475 114 R N 2.317 122.831 120.500 0.025 0.000 2.055 114 R HA -0.045 4.295 4.340 -0.000 0.000 0.228 114 R C 0.682 176.987 176.300 0.008 0.000 1.143 114 R CA 0.863 56.973 56.100 0.016 0.000 0.945 114 R CB -0.184 30.125 30.300 0.014 0.000 0.841 114 R HN 0.382 nan 8.270 nan 0.000 0.429 115 R N 1.435 121.935 120.500 0.001 0.000 2.399 115 R HA 0.094 4.434 4.340 -0.000 0.000 0.324 115 R C 1.075 177.366 176.300 -0.016 0.000 1.030 115 R CA -0.035 56.060 56.100 -0.009 0.000 0.984 115 R CB 0.708 30.998 30.300 -0.017 0.000 0.961 115 R HN 0.277 nan 8.270 nan 0.000 0.433 116 A N 4.215 127.032 122.820 -0.005 0.000 1.870 116 A HA -0.340 3.980 4.320 -0.000 0.000 0.219 116 A C 2.335 179.913 177.584 -0.011 0.000 1.224 116 A CA 2.287 54.323 52.037 -0.000 0.000 0.650 116 A CB -0.924 18.079 19.000 0.006 0.000 0.836 116 A HN 0.866 nan 8.150 nan 0.000 0.454 117 A N -0.898 121.912 122.820 -0.017 0.000 1.929 117 A HA -0.202 4.118 4.320 -0.000 0.000 0.221 117 A C 2.266 179.802 177.584 -0.081 0.000 1.211 117 A CA 2.668 54.686 52.037 -0.032 0.000 0.657 117 A CB -1.433 17.546 19.000 -0.035 0.000 0.827 117 A HN 0.713 nan 8.150 nan 0.000 0.462 118 V N -0.000 119.837 119.914 -0.127 0.000 2.250 118 V HA -0.387 3.733 4.120 -0.000 0.000 0.250 118 V C 2.618 178.546 176.094 -0.276 0.000 1.060 118 V CA 2.553 64.680 62.300 -0.287 0.000 1.030 118 V CB -0.973 30.689 31.823 -0.268 0.000 0.643 118 V HN 0.595 nan 8.190 nan 0.000 0.445 119 R N -0.357 120.091 120.500 -0.087 0.000 2.115 119 R HA -0.198 4.142 4.340 -0.000 0.000 0.239 119 R C 2.286 178.631 176.300 0.075 0.000 1.133 119 R CA 2.232 58.351 56.100 0.031 0.000 0.935 119 R CB -0.675 29.658 30.300 0.054 0.000 0.853 119 R HN 0.442 nan 8.270 nan 0.000 0.433 120 I N 0.710 121.329 120.570 0.081 0.000 2.118 120 I HA -0.329 3.841 4.170 -0.000 0.000 0.241 120 I C 2.759 178.937 176.117 0.101 0.000 1.070 120 I CA 1.424 62.826 61.300 0.170 0.000 1.327 120 I CB -0.653 37.489 38.000 0.237 0.000 1.034 120 I HN 0.267 nan 8.210 nan 0.000 0.405 121 A N 0.299 123.114 122.820 -0.010 0.000 1.869 121 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 121 A C 2.073 179.701 177.584 0.074 0.000 1.203 121 A CA 2.142 54.151 52.037 -0.047 0.000 0.638 121 A CB -1.400 17.512 19.000 -0.148 0.000 0.831 121 A HN 0.494 nan 8.150 nan 0.000 0.450 122 H N -1.785 117.299 119.070 0.023 0.000 2.312 122 H HA -0.150 4.406 4.556 -0.000 0.000 0.299 122 H C 2.292 177.642 175.328 0.037 0.000 1.051 122 H CA 1.215 57.278 56.048 0.025 0.000 1.227 122 H CB -0.159 29.618 29.762 0.025 0.000 1.389 122 H HN 0.553 nan 8.280 nan 0.000 0.524 123 E N 1.228 121.551 120.200 0.205 0.000 2.172 123 E HA -0.246 4.104 4.350 -0.000 0.000 0.213 123 E C 2.188 178.857 176.600 0.115 0.000 1.051 123 E CA 1.446 57.929 56.400 0.138 0.000 0.860 123 E CB -0.625 29.166 29.700 0.151 0.000 0.755 123 E HN 0.385 nan 8.360 nan 0.000 0.462 124 L N -0.730 120.566 121.223 0.121 0.000 1.956 124 L HA -0.301 4.039 4.340 -0.000 0.000 0.216 124 L C 2.714 179.616 176.870 0.054 0.000 1.073 124 L CA 2.201 57.089 54.840 0.080 0.000 0.762 124 L CB -0.437 41.662 42.059 0.066 0.000 0.889 124 L HN 0.339 nan 8.230 nan 0.000 0.433 125 M N -0.674 118.965 119.600 0.065 0.000 2.082 125 M HA -0.299 4.181 4.480 -0.000 0.000 0.258 125 M C 1.814 178.131 176.300 0.029 0.000 1.071 125 M CA 2.171 57.499 55.300 0.047 0.000 1.103 125 M CB -0.878 31.758 32.600 0.060 0.000 1.307 125 M HN 0.225 nan 8.290 nan 0.000 0.409 126 D N 0.722 121.141 120.400 0.031 0.000 2.133 126 D HA -0.173 4.467 4.640 -0.000 0.000 0.192 126 D C 1.995 178.302 176.300 0.012 0.000 1.001 126 D CA 1.942 55.950 54.000 0.013 0.000 0.844 126 D CB -0.284 40.525 40.800 0.016 0.000 0.944 126 D HN 0.421 nan 8.370 nan 0.000 0.447 127 A N 0.919 123.752 122.820 0.023 0.000 1.873 127 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 127 A C 2.292 179.876 177.584 -0.001 0.000 1.193 127 A CA 2.723 54.768 52.037 0.013 0.000 0.629 127 A CB -1.240 17.771 19.000 0.018 0.000 0.826 127 A HN 0.259 nan 8.150 nan 0.000 0.447 128 A N -0.590 122.229 122.820 -0.002 0.000 1.852 128 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 128 A C 1.962 179.544 177.584 -0.004 0.000 1.215 128 A CA 2.038 54.071 52.037 -0.006 0.000 0.641 128 A CB -0.783 18.220 19.000 0.003 0.000 0.838 128 A HN 0.518 nan 8.150 nan 0.000 0.450 129 E N -1.632 118.567 120.200 -0.001 0.000 2.048 129 E HA -0.150 4.200 4.350 -0.000 0.000 0.202 129 E C 1.525 178.121 176.600 -0.007 0.000 1.021 129 E CA 1.871 58.269 56.400 -0.004 0.000 0.825 129 E CB -0.480 29.216 29.700 -0.006 0.000 0.756 129 E HN 0.951 nan 8.360 nan 0.000 0.454 130 G N 0.240 109.035 108.800 -0.008 0.000 3.290 130 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.220 130 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.220 130 G C 0.094 174.985 174.900 -0.014 0.000 0.940 130 G CA 0.111 45.204 45.100 -0.011 0.000 0.884 130 G HN 0.170 nan 8.290 nan 0.000 0.649 131 K N 0.258 120.651 120.400 -0.012 0.000 2.349 131 K HA 0.909 5.229 4.320 -0.000 0.000 0.243 131 K C 0.211 176.805 176.600 -0.011 0.000 1.058 131 K CA -0.508 55.770 56.287 -0.016 0.000 0.871 131 K CB 1.772 34.261 32.500 -0.018 0.000 1.337 131 K HN 1.651 nan 8.250 nan 0.000 0.469 132 G N -1.332 107.459 108.800 -0.015 0.000 2.640 132 G HA2 0.070 4.030 3.960 -0.000 0.000 0.686 132 G HA3 0.070 4.030 3.960 -0.000 0.000 0.686 132 G C 0.595 175.484 174.900 -0.019 0.000 1.229 132 G CA -0.029 45.068 45.100 -0.005 0.000 0.796 132 G HN 0.773 nan 8.290 nan 0.000 0.654 133 G N 0.260 109.053 108.800 -0.013 0.000 2.550 133 G HA2 0.099 4.059 3.960 -0.000 0.000 0.222 133 G HA3 0.099 4.059 3.960 -0.000 0.000 0.222 133 G C 1.993 176.850 174.900 -0.071 0.000 1.113 133 G CA 3.028 48.106 45.100 -0.035 0.000 0.748 133 G HN 2.034 nan 8.290 nan 0.000 0.585 134 A N 0.065 122.871 122.820 -0.024 0.000 1.854 134 A HA 0.141 4.461 4.320 -0.000 0.000 0.214 134 A C 2.633 180.151 177.584 -0.109 0.000 1.192 134 A CA 1.886 53.909 52.037 -0.023 0.000 0.611 134 A CB -0.672 18.392 19.000 0.108 0.000 0.832 134 A HN 0.368 nan 8.150 nan 0.000 0.442 135 V N 1.327 121.208 119.914 -0.055 0.000 2.282 135 V HA -0.340 3.780 4.120 -0.000 0.000 0.249 135 V C 2.469 178.483 176.094 -0.134 0.000 1.057 135 V CA 2.455 64.713 62.300 -0.070 0.000 1.032 135 V CB -1.032 30.769 31.823 -0.038 0.000 0.645 135 V HN 0.700 nan 8.190 nan 0.000 0.447 136 K N 1.088 121.411 120.400 -0.129 0.000 1.981 136 K HA -0.338 3.982 4.320 -0.000 0.000 0.228 136 K C 2.221 178.681 176.600 -0.232 0.000 1.050 136 K CA 2.652 58.853 56.287 -0.144 0.000 1.001 136 K CB -0.449 31.978 32.500 -0.121 0.000 0.738 136 K HN 0.472 nan 8.250 nan 0.000 0.447 137 K N 0.650 120.840 120.400 -0.350 0.000 2.052 137 K HA -0.232 4.088 4.320 -0.000 0.000 0.215 137 K C 2.344 178.543 176.600 -0.669 0.000 1.053 137 K CA 1.838 57.787 56.287 -0.564 0.000 0.934 137 K CB -0.339 31.613 32.500 -0.912 0.000 0.717 137 K HN 0.225 nan 8.250 nan 0.000 0.450 138 K N 1.926 121.893 120.400 -0.723 0.000 2.020 138 K HA -0.227 4.093 4.320 -0.000 0.000 0.212 138 K C 1.785 178.263 176.600 -0.203 0.000 1.050 138 K CA 1.912 57.926 56.287 -0.456 0.000 0.929 138 K CB -0.159 32.255 32.500 -0.142 0.000 0.714 138 K HN 0.293 nan 8.250 nan 0.000 0.443 139 E N 0.433 120.536 120.200 -0.162 0.000 2.077 139 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 139 E C 1.892 178.433 176.600 -0.097 0.000 0.989 139 E CA 1.253 57.596 56.400 -0.096 0.000 0.800 139 E CB -0.086 29.565 29.700 -0.080 0.000 0.746 139 E HN 0.405 nan 8.360 nan 0.000 0.452 140 D N 0.690 121.008 120.400 -0.137 0.000 2.087 140 D HA -0.160 4.480 4.640 -0.000 0.000 0.192 140 D C 2.216 178.468 176.300 -0.079 0.000 0.993 140 D CA 1.189 55.124 54.000 -0.108 0.000 0.828 140 D CB -0.382 40.337 40.800 -0.136 0.000 0.968 140 D HN 0.023 nan 8.370 nan 0.000 0.448 141 V N 1.786 121.638 119.914 -0.102 0.000 2.215 141 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 141 V C 2.381 178.478 176.094 0.005 0.000 1.054 141 V CA 2.026 64.315 62.300 -0.019 0.000 1.012 141 V CB -0.725 31.122 31.823 0.040 0.000 0.639 141 V HN 0.221 nan 8.190 nan 0.000 0.448 142 E N -0.405 119.797 120.200 0.003 0.000 2.233 142 E HA -0.289 4.061 4.350 -0.000 0.000 0.199 142 E C 2.399 178.996 176.600 -0.004 0.000 1.004 142 E CA 1.479 57.883 56.400 0.008 0.000 0.819 142 E CB -0.231 29.471 29.700 0.004 0.000 0.738 142 E HN 0.571 nan 8.360 nan 0.000 0.478 143 R N -0.150 120.340 120.500 -0.017 0.000 2.073 143 R HA -0.094 4.246 4.340 -0.000 0.000 0.234 143 R C 2.370 178.664 176.300 -0.010 0.000 1.134 143 R CA 1.321 57.410 56.100 -0.019 0.000 0.952 143 R CB -0.195 30.088 30.300 -0.027 0.000 0.850 143 R HN 0.146 nan 8.270 nan 0.000 0.433 144 M N 0.831 120.431 119.600 -0.001 0.000 2.144 144 M HA -0.063 4.417 4.480 -0.000 0.000 0.260 144 M C 1.481 177.792 176.300 0.019 0.000 1.067 144 M CA 1.087 56.396 55.300 0.015 0.000 1.095 144 M CB -1.187 31.432 32.600 0.031 0.000 1.365 144 M HN 0.124 nan 8.290 nan 0.000 0.406 145 A N -0.256 122.575 122.820 0.018 0.000 2.256 145 A HA 0.157 4.477 4.320 -0.000 0.000 0.276 145 A C 1.060 178.644 177.584 -0.001 0.000 1.259 145 A CA -0.304 51.743 52.037 0.017 0.000 0.813 145 A CB -0.031 18.979 19.000 0.016 0.000 1.200 145 A HN 0.486 nan 8.150 nan 0.000 0.506 146 E N -2.701 117.494 120.200 -0.007 0.000 2.449 146 E HA -0.314 4.036 4.350 -0.000 0.000 0.244 146 E C 0.769 177.350 176.600 -0.032 0.000 1.306 146 E CA 1.192 57.580 56.400 -0.020 0.000 0.712 146 E CB -1.570 28.120 29.700 -0.017 0.000 1.239 146 E HN 0.885 nan 8.360 nan 0.000 0.400 147 A N -0.785 122.013 122.820 -0.037 0.000 1.817 147 A HA 0.144 4.464 4.320 -0.000 0.000 0.204 147 A C 1.248 178.777 177.584 -0.091 0.000 1.741 147 A CA 0.097 52.102 52.037 -0.053 0.000 1.196 147 A CB 0.365 19.346 19.000 -0.032 0.000 1.211 147 A HN 0.179 nan 8.150 nan 0.000 0.450 148 N N 0.197 118.854 118.700 -0.072 0.000 2.295 148 N HA 0.044 4.784 4.740 -0.000 0.000 0.221 148 N C 1.187 176.629 175.510 -0.113 0.000 1.129 148 N CA -0.436 52.532 53.050 -0.136 0.000 0.836 148 N CB 0.307 38.810 38.487 0.026 0.000 1.040 148 N HN 0.116 nan 8.380 nan 0.000 0.494 149 R N 1.849 122.294 120.500 -0.092 0.000 2.154 149 R HA -0.136 4.204 4.340 -0.000 0.000 0.248 149 R C 1.797 178.052 176.300 -0.076 0.000 1.155 149 R CA 1.270 57.335 56.100 -0.059 0.000 0.979 149 R CB -0.547 29.716 30.300 -0.062 0.000 0.869 149 R HN 0.322 nan 8.270 nan 0.000 0.452 150 A N -0.301 122.409 122.820 -0.182 0.000 1.877 150 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 150 A C 1.497 179.072 177.584 -0.014 0.000 1.186 150 A CA 1.108 53.023 52.037 -0.203 0.000 0.620 150 A CB -0.787 17.987 19.000 -0.377 0.000 0.822 150 A HN 0.513 nan 8.150 nan 0.000 0.443 151 Y N 0.043 120.378 120.300 0.058 0.000 2.922 151 Y HA 0.205 4.755 4.550 -0.000 0.000 0.379 151 Y C 1.977 177.973 175.900 0.160 0.000 1.057 151 Y CA -0.487 57.708 58.100 0.158 0.000 1.687 151 Y CB -0.432 38.204 38.460 0.293 0.000 1.707 151 Y HN 0.424 nan 8.280 nan 0.000 0.462 152 A N 0.479 123.456 122.820 0.263 0.000 1.861 152 A HA -0.177 4.143 4.320 -0.000 0.000 0.212 152 A C 2.031 179.715 177.584 0.167 0.000 1.199 152 A CA 1.088 53.229 52.037 0.173 0.000 0.613 152 A CB -0.797 18.256 19.000 0.087 0.000 0.846 152 A HN 0.709 nan 8.150 nan 0.000 0.446 153 H N -0.979 118.021 119.070 -0.115 0.000 2.523 153 H HA -0.223 4.333 4.556 -0.000 0.000 0.296 153 H C 0.811 176.122 175.328 -0.027 0.000 1.106 153 H CA 1.466 57.446 56.048 -0.113 0.000 1.230 153 H CB -1.286 28.365 29.762 -0.184 0.000 1.359 153 H HN 0.690 nan 8.280 nan 0.000 0.552 154 Y N 1.200 121.418 120.300 -0.136 0.000 2.473 154 Y HA 0.044 4.594 4.550 -0.000 0.000 0.329 154 Y C 1.694 177.685 175.900 0.152 0.000 1.207 154 Y CA -0.777 57.289 58.100 -0.056 0.000 1.266 154 Y CB -0.007 38.450 38.460 -0.005 0.000 1.091 154 Y HN -0.055 nan 8.280 nan 0.000 0.501 155 R N 0.442 121.076 120.500 0.223 0.000 2.902 155 R HA -0.343 3.997 4.340 -0.000 0.000 0.482 155 R C 0.595 177.046 176.300 0.252 0.000 0.689 155 R CA 2.054 58.264 56.100 0.184 0.000 0.717 155 R CB -1.508 28.878 30.300 0.143 0.000 0.616 155 R HN 0.649 nan 8.270 nan 0.000 0.322 156 W N 0.000 121.335 121.300 0.058 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.371 57.345 0.043 0.000 1.226 156 W CB 0.000 29.484 29.460 0.040 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535