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 2zet_1_D DATA FIRST_RESID 4 DATA SEQUENCE RLDLSTLTDE EAEHVWAVVQ RDFDLRRREE ERLQGLKGKI QKESSKRELL DATA SEQUENCE SDTAHLNETH CARCLQPYRL LLNSRRQCLE CSLFVCKSCS HAHPEEQGWL DATA SEQUENCE CDPCHLARVV KIGSLEWYYQ HVRARFKRFG SAKVIRSLCG R 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.309 176.300 0.015 0.000 0.893 4 R CA 0.000 56.108 56.100 0.014 0.000 0.921 4 R CB 0.000 30.305 30.300 0.008 0.000 0.687 5 L N 1.282 122.513 121.223 0.014 0.000 2.387 5 L HA 0.451 4.791 4.340 -0.000 0.000 0.266 5 L C -1.102 175.775 176.870 0.012 0.000 1.059 5 L CA 0.154 55.003 54.840 0.015 0.000 0.801 5 L CB 1.055 43.123 42.059 0.015 0.000 1.223 5 L HN 0.570 nan 8.230 nan 0.000 0.456 6 D N 3.422 123.830 120.400 0.013 0.000 2.358 6 D HA 0.272 4.912 4.640 -0.000 0.000 0.253 6 D C -0.513 175.796 176.300 0.013 0.000 1.288 6 D CA 0.038 54.044 54.000 0.011 0.000 0.950 6 D CB 0.464 41.270 40.800 0.010 0.000 1.197 6 D HN 0.332 nan 8.370 nan 0.000 0.550 7 L N 1.352 122.582 121.223 0.012 0.000 3.029 7 L HA 0.194 4.534 4.340 -0.000 0.000 0.231 7 L C 0.856 177.732 176.870 0.010 0.000 1.327 7 L CA -0.101 54.748 54.840 0.016 0.000 1.166 7 L CB -0.239 41.831 42.059 0.019 0.000 1.532 7 L HN 0.314 nan 8.230 nan 0.000 0.473 8 S N -3.391 112.314 115.700 0.008 0.000 2.527 8 S HA -0.046 4.424 4.470 -0.000 0.000 0.227 8 S C 1.732 176.338 174.600 0.009 0.000 1.059 8 S CA 0.162 58.365 58.200 0.005 0.000 0.919 8 S CB 0.107 63.308 63.200 0.002 0.000 0.805 8 S HN 0.336 nan 8.310 nan 0.000 0.500 9 T N 2.770 117.332 114.554 0.013 0.000 2.881 9 T HA 0.134 4.484 4.350 -0.000 0.000 0.270 9 T C 0.361 175.073 174.700 0.019 0.000 1.068 9 T CA 0.630 62.739 62.100 0.015 0.000 1.131 9 T CB -0.483 68.395 68.868 0.016 0.000 0.871 9 T HN 0.141 nan 8.240 nan 0.000 0.479 10 L N 2.948 124.185 121.223 0.024 0.000 2.455 10 L HA 0.202 4.542 4.340 -0.000 0.000 0.272 10 L C 1.238 178.125 176.870 0.028 0.000 1.174 10 L CA 0.074 54.933 54.840 0.032 0.000 0.869 10 L CB 0.235 42.319 42.059 0.041 0.000 1.130 10 L HN 0.212 nan 8.230 nan 0.000 0.474 11 T N -1.585 112.988 114.554 0.031 0.000 2.868 11 T HA 0.097 4.447 4.350 -0.000 0.000 0.292 11 T C 0.879 175.599 174.700 0.033 0.000 1.028 11 T CA -0.717 61.399 62.100 0.027 0.000 1.059 11 T CB 0.573 69.456 68.868 0.025 0.000 0.991 11 T HN 0.576 nan 8.240 nan 0.000 0.531 12 D N 0.339 120.756 120.400 0.027 0.000 2.309 12 D HA -0.101 4.539 4.640 -0.000 0.000 0.212 12 D C 1.664 177.993 176.300 0.048 0.000 0.968 12 D CA 1.187 55.206 54.000 0.031 0.000 0.882 12 D CB 0.088 40.900 40.800 0.020 0.000 0.918 12 D HN 0.901 nan 8.370 nan 0.000 0.503 13 E N 0.944 121.173 120.200 0.049 0.000 2.170 13 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 13 E C 1.667 178.322 176.600 0.091 0.000 0.981 13 E CA 0.575 57.011 56.400 0.061 0.000 0.830 13 E CB 0.238 29.962 29.700 0.039 0.000 0.775 13 E HN 0.226 nan 8.360 nan 0.000 0.470 14 E N 0.410 120.661 120.200 0.085 0.000 2.072 14 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 14 E C 2.120 178.809 176.600 0.147 0.000 0.982 14 E CA 0.788 57.261 56.400 0.120 0.000 0.803 14 E CB -0.142 29.610 29.700 0.086 0.000 0.755 14 E HN 0.356 nan 8.360 nan 0.000 0.453 15 A N 1.507 124.390 122.820 0.105 0.000 1.940 15 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 15 A C 2.053 179.729 177.584 0.153 0.000 1.176 15 A CA 1.836 53.934 52.037 0.101 0.000 0.631 15 A CB -0.439 18.592 19.000 0.052 0.000 0.814 15 A HN 0.202 nan 8.150 nan 0.000 0.446 16 E N -1.208 119.089 120.200 0.162 0.000 2.106 16 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 16 E C 1.857 178.609 176.600 0.253 0.000 0.984 16 E CA 1.409 57.940 56.400 0.218 0.000 0.806 16 E CB -0.239 29.560 29.700 0.166 0.000 0.750 16 E HN 0.809 nan 8.360 nan 0.000 0.458 17 H N -0.422 118.720 119.070 0.120 0.000 2.299 17 H HA -0.065 4.491 4.556 -0.000 0.000 0.302 17 H C 1.893 177.283 175.328 0.103 0.000 1.078 17 H CA 2.029 58.129 56.048 0.087 0.000 1.323 17 H CB -0.498 29.298 29.762 0.057 0.000 1.381 17 H HN 0.062 nan 8.280 nan 0.000 0.498 18 V N 0.849 120.743 119.914 -0.033 0.000 2.252 18 V HA -0.315 3.805 4.120 -0.000 0.000 0.249 18 V C 2.458 178.591 176.094 0.065 0.000 1.056 18 V CA 2.152 64.414 62.300 -0.063 0.000 1.022 18 V CB -1.007 30.858 31.823 0.069 0.000 0.641 18 V HN 0.692 nan 8.190 nan 0.000 0.445 19 W N 0.902 122.180 121.300 -0.037 0.000 2.315 19 W HA -0.335 4.325 4.660 -0.000 0.000 0.323 19 W C 2.500 179.015 176.519 -0.006 0.000 1.233 19 W CA 1.925 59.270 57.345 -0.000 0.000 1.267 19 W CB -0.317 29.151 29.460 0.014 0.000 1.160 19 W HN 0.304 nan 8.180 nan 0.000 0.474 20 A N 0.533 123.263 122.820 -0.149 0.000 1.927 20 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 20 A C 2.021 179.428 177.584 -0.296 0.000 1.185 20 A CA 2.632 54.483 52.037 -0.311 0.000 0.639 20 A CB -1.273 17.671 19.000 -0.093 0.000 0.820 20 A HN 0.257 nan 8.150 nan 0.000 0.451 21 V N -0.549 119.211 119.914 -0.256 0.000 2.295 21 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 21 V C 2.597 178.587 176.094 -0.172 0.000 1.049 21 V CA 1.979 64.150 62.300 -0.216 0.000 1.024 21 V CB -0.697 30.974 31.823 -0.254 0.000 0.648 21 V HN 0.398 nan 8.190 nan 0.000 0.447 22 V N -0.689 119.146 119.914 -0.132 0.000 2.295 22 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 22 V C 2.496 178.533 176.094 -0.095 0.000 1.049 22 V CA 1.966 64.248 62.300 -0.029 0.000 1.024 22 V CB -0.755 31.191 31.823 0.205 0.000 0.648 22 V HN 0.529 nan 8.190 nan 0.000 0.447 23 Q N -0.384 119.108 119.800 -0.514 0.000 2.268 23 Q HA -0.271 4.069 4.340 -0.000 0.000 0.210 23 Q C 2.464 178.339 176.000 -0.209 0.000 0.988 23 Q CA 1.805 57.254 55.803 -0.590 0.000 0.883 23 Q CB -0.138 28.009 28.738 -0.986 0.000 0.911 23 Q HN 0.571 nan 8.270 nan 0.000 0.430 24 R N -0.237 120.149 120.500 -0.191 0.000 2.093 24 R HA -0.096 4.244 4.340 -0.000 0.000 0.224 24 R C 1.810 178.057 176.300 -0.088 0.000 1.101 24 R CA 1.228 57.257 56.100 -0.118 0.000 0.979 24 R CB -0.016 30.212 30.300 -0.120 0.000 0.877 24 R HN 0.160 nan 8.270 nan 0.000 0.441 25 D N -0.405 119.927 120.400 -0.114 0.000 2.178 25 D HA -0.135 4.505 4.640 -0.000 0.000 0.202 25 D C 1.295 177.451 176.300 -0.239 0.000 0.974 25 D CA 1.116 55.002 54.000 -0.190 0.000 0.841 25 D CB 0.066 40.716 40.800 -0.250 0.000 0.953 25 D HN 0.088 nan 8.370 nan 0.000 0.478 26 F N 0.676 120.598 119.950 -0.047 0.000 2.163 26 F HA -0.062 4.465 4.527 -0.000 0.000 0.297 26 F C 2.265 178.046 175.800 -0.032 0.000 1.094 26 F CA 0.977 58.971 58.000 -0.010 0.000 1.290 26 F CB -0.081 38.934 39.000 0.025 0.000 1.017 26 F HN -0.060 nan 8.300 nan 0.000 0.483 27 D N 0.184 120.650 120.400 0.110 0.000 2.144 27 D HA -0.170 4.470 4.640 -0.000 0.000 0.199 27 D C 2.263 178.566 176.300 0.005 0.000 0.984 27 D CA 1.029 55.057 54.000 0.047 0.000 0.834 27 D CB -0.533 40.272 40.800 0.008 0.000 0.955 27 D HN 0.227 nan 8.370 nan 0.000 0.465 28 L N 0.891 122.093 121.223 -0.034 0.000 2.093 28 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 28 L C 2.367 179.197 176.870 -0.068 0.000 1.085 28 L CA 1.416 56.221 54.840 -0.059 0.000 0.755 28 L CB -0.013 41.993 42.059 -0.088 0.000 0.904 28 L HN -0.158 nan 8.230 nan 0.000 0.435 29 R N -1.177 119.265 120.500 -0.096 0.000 2.115 29 R HA -0.117 4.223 4.340 -0.000 0.000 0.226 29 R C 2.395 178.677 176.300 -0.029 0.000 1.100 29 R CA 1.169 57.203 56.100 -0.109 0.000 0.980 29 R CB -0.273 29.893 30.300 -0.223 0.000 0.875 29 R HN 0.356 nan 8.270 nan 0.000 0.445 30 R N 1.205 121.719 120.500 0.024 0.000 2.062 30 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 30 R C 2.095 178.402 176.300 0.011 0.000 1.136 30 R CA 1.351 57.476 56.100 0.041 0.000 0.948 30 R CB -0.043 30.296 30.300 0.065 0.000 0.845 30 R HN 0.092 nan 8.270 nan 0.000 0.430 31 R N 0.176 120.678 120.500 0.004 0.000 2.133 31 R HA -0.205 4.135 4.340 -0.000 0.000 0.247 31 R C 2.258 178.550 176.300 -0.013 0.000 1.151 31 R CA 1.871 57.969 56.100 -0.004 0.000 0.971 31 R CB -0.306 29.989 30.300 -0.009 0.000 0.866 31 R HN 0.299 nan 8.270 nan 0.000 0.447 32 E N 0.817 121.004 120.200 -0.023 0.000 2.152 32 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 32 E C 1.607 178.186 176.600 -0.035 0.000 0.983 32 E CA 1.196 57.578 56.400 -0.030 0.000 0.818 32 E CB 0.087 29.763 29.700 -0.040 0.000 0.758 32 E HN 0.122 nan 8.360 nan 0.000 0.467 33 E N 0.653 120.833 120.200 -0.032 0.000 2.107 33 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 33 E C 1.855 178.441 176.600 -0.023 0.000 0.982 33 E CA 0.828 57.206 56.400 -0.037 0.000 0.809 33 E CB -0.101 29.584 29.700 -0.025 0.000 0.756 33 E HN 0.479 nan 8.360 nan 0.000 0.459 34 E N 0.396 120.590 120.200 -0.011 0.000 2.106 34 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 34 E C 2.188 178.783 176.600 -0.007 0.000 0.984 34 E CA 0.563 56.960 56.400 -0.005 0.000 0.806 34 E CB -0.063 29.638 29.700 0.001 0.000 0.750 34 E HN 0.084 nan 8.360 nan 0.000 0.458 35 R N 1.116 121.610 120.500 -0.010 0.000 2.083 35 R HA -0.144 4.196 4.340 -0.000 0.000 0.237 35 R C 2.222 178.515 176.300 -0.012 0.000 1.137 35 R CA 1.191 57.286 56.100 -0.008 0.000 0.951 35 R CB -0.245 30.049 30.300 -0.010 0.000 0.851 35 R HN 0.170 nan 8.270 nan 0.000 0.434 36 L N 0.585 121.795 121.223 -0.021 0.000 2.465 36 L HA -0.096 4.244 4.340 -0.000 0.000 0.224 36 L C 2.394 179.252 176.870 -0.021 0.000 1.145 36 L CA 0.558 55.382 54.840 -0.026 0.000 0.834 36 L CB -0.161 41.871 42.059 -0.044 0.000 0.944 36 L HN 0.282 nan 8.230 nan 0.000 0.451 37 Q N 0.189 119.979 119.800 -0.017 0.000 2.163 37 Q HA -0.040 4.300 4.340 -0.000 0.000 0.198 37 Q C 2.115 178.112 176.000 -0.005 0.000 0.954 37 Q CA 1.600 57.396 55.803 -0.011 0.000 0.851 37 Q CB -0.256 28.477 28.738 -0.008 0.000 0.928 37 Q HN 0.329 nan 8.270 nan 0.000 0.459 38 G N -0.013 108.786 108.800 -0.002 0.000 2.448 38 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.218 38 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.218 38 G C 1.263 176.167 174.900 0.006 0.000 1.135 38 G CA 0.444 45.547 45.100 0.004 0.000 0.784 38 G HN 0.351 nan 8.290 nan 0.000 0.543 39 L N -0.325 120.900 121.223 0.003 0.000 2.156 39 L HA 0.042 4.382 4.340 -0.000 0.000 0.208 39 L C 2.856 179.729 176.870 0.005 0.000 1.095 39 L CA 0.933 55.777 54.840 0.006 0.000 0.770 39 L CB -0.165 41.893 42.059 -0.001 0.000 0.914 39 L HN 0.170 nan 8.230 nan 0.000 0.439 40 K N -0.260 120.139 120.400 -0.001 0.000 2.228 40 K HA -0.028 4.292 4.320 -0.000 0.000 0.202 40 K C 2.094 178.697 176.600 0.004 0.000 1.051 40 K CA 0.932 57.218 56.287 -0.000 0.000 0.960 40 K CB -0.186 32.310 32.500 -0.006 0.000 0.743 40 K HN 0.330 nan 8.250 nan 0.000 0.458 41 G N 1.957 110.760 108.800 0.005 0.000 2.404 41 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.215 41 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.215 41 G C 1.319 176.226 174.900 0.011 0.000 1.174 41 G CA 0.570 45.674 45.100 0.007 0.000 0.780 41 G HN 0.188 nan 8.290 nan 0.000 0.537 42 K N -0.100 120.309 120.400 0.014 0.000 2.097 42 K HA 0.059 4.379 4.320 -0.000 0.000 0.206 42 K C 2.387 179.001 176.600 0.023 0.000 1.049 42 K CA 0.818 57.117 56.287 0.020 0.000 0.933 42 K CB -0.195 32.322 32.500 0.027 0.000 0.717 42 K HN 0.333 nan 8.250 nan 0.000 0.442 43 I N 1.253 121.836 120.570 0.020 0.000 2.353 43 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 43 I C 2.277 178.405 176.117 0.017 0.000 1.119 43 I CA 1.228 62.541 61.300 0.021 0.000 1.417 43 I CB -0.216 37.793 38.000 0.016 0.000 1.078 43 I HN 0.217 nan 8.210 nan 0.000 0.421 44 Q N 0.611 120.419 119.800 0.013 0.000 2.119 44 Q HA -0.228 4.112 4.340 -0.000 0.000 0.201 44 Q C 2.192 178.199 176.000 0.012 0.000 0.972 44 Q CA 1.298 57.108 55.803 0.011 0.000 0.847 44 Q CB -0.115 28.628 28.738 0.008 0.000 0.903 44 Q HN 0.406 nan 8.270 nan 0.000 0.433 45 K N 0.595 121.003 120.400 0.013 0.000 2.057 45 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 45 K C 1.968 178.577 176.600 0.014 0.000 1.050 45 K CA 0.925 57.219 56.287 0.012 0.000 0.935 45 K CB 0.231 32.738 32.500 0.012 0.000 0.715 45 K HN 0.078 nan 8.250 nan 0.000 0.439 46 E N 0.094 120.305 120.200 0.019 0.000 2.150 46 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 46 E C 1.924 178.537 176.600 0.021 0.000 0.985 46 E CA 0.797 57.211 56.400 0.022 0.000 0.814 46 E CB -0.030 29.689 29.700 0.031 0.000 0.752 46 E HN 0.137 nan 8.360 nan 0.000 0.466 47 S N -0.064 115.648 115.700 0.019 0.000 2.461 47 S HA -0.048 4.422 4.470 -0.000 0.000 0.228 47 S C 1.981 176.590 174.600 0.016 0.000 1.005 47 S CA 0.924 59.135 58.200 0.018 0.000 0.942 47 S CB 0.022 63.231 63.200 0.016 0.000 0.776 47 S HN 0.147 nan 8.310 nan 0.000 0.514 48 S N 0.639 116.347 115.700 0.013 0.000 2.425 48 S HA 0.080 4.550 4.470 -0.000 0.000 0.225 48 S C 1.859 176.465 174.600 0.010 0.000 1.024 48 S CA 0.912 59.118 58.200 0.011 0.000 0.951 48 S CB -0.233 62.972 63.200 0.008 0.000 0.796 48 S HN 0.558 nan 8.310 nan 0.000 0.498 49 K N 0.611 121.018 120.400 0.011 0.000 2.062 49 K HA 0.041 4.361 4.320 -0.000 0.000 0.205 49 K C 2.230 178.838 176.600 0.012 0.000 1.051 49 K CA 0.773 57.065 56.287 0.009 0.000 0.941 49 K CB -0.114 32.390 32.500 0.008 0.000 0.719 49 K HN 0.266 nan 8.250 nan 0.000 0.440 50 R N 0.320 120.831 120.500 0.018 0.000 2.189 50 R HA -0.066 4.274 4.340 -0.000 0.000 0.223 50 R C 1.865 178.179 176.300 0.024 0.000 1.092 50 R CA 0.884 56.998 56.100 0.025 0.000 0.989 50 R CB 0.062 30.379 30.300 0.029 0.000 0.876 50 R HN 0.249 nan 8.270 nan 0.000 0.457 51 E N 0.633 120.844 120.200 0.019 0.000 2.122 51 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 51 E C 2.098 178.707 176.600 0.014 0.000 0.977 51 E CA 0.588 56.999 56.400 0.017 0.000 0.820 51 E CB -0.003 29.705 29.700 0.014 0.000 0.770 51 E HN 0.294 nan 8.360 nan 0.000 0.462 52 L N 0.613 121.842 121.223 0.010 0.000 2.005 52 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 52 L C 2.140 179.015 176.870 0.007 0.000 1.072 52 L CA 0.899 55.743 54.840 0.006 0.000 0.744 52 L CB -0.250 41.810 42.059 0.002 0.000 0.895 52 L HN 0.063 nan 8.230 nan 0.000 0.433 53 L N 0.018 121.246 121.223 0.008 0.000 2.713 53 L HA -0.020 4.320 4.340 -0.000 0.000 0.245 53 L C 1.847 178.731 176.870 0.025 0.000 1.169 53 L CA 0.199 55.045 54.840 0.010 0.000 0.962 53 L CB -0.624 41.438 42.059 0.006 0.000 1.161 53 L HN 0.357 nan 8.230 nan 0.000 0.427 54 S N -3.259 112.457 115.700 0.026 0.000 2.548 54 S HA 0.012 4.482 4.470 -0.000 0.000 0.215 54 S C 0.927 175.547 174.600 0.033 0.000 0.976 54 S CA -0.193 58.029 58.200 0.037 0.000 0.908 54 S CB 0.085 63.306 63.200 0.034 0.000 0.781 54 S HN 0.344 nan 8.310 nan 0.000 0.519 55 D N 1.966 122.378 120.400 0.020 0.000 2.358 55 D HA 0.127 4.767 4.640 -0.000 0.000 0.224 55 D C -0.442 175.861 176.300 0.005 0.000 1.123 55 D CA 0.325 54.332 54.000 0.012 0.000 0.833 55 D CB 0.564 41.367 40.800 0.006 0.000 0.946 55 D HN 0.309 nan 8.370 nan 0.000 0.505 56 T N 1.081 115.643 114.554 0.014 0.000 3.250 56 T HA 0.421 4.771 4.350 -0.000 0.000 0.391 56 T C 0.304 175.017 174.700 0.022 0.000 1.502 56 T CA -0.608 61.497 62.100 0.009 0.000 1.320 56 T CB 1.003 69.877 68.868 0.011 0.000 1.102 56 T HN 0.064 nan 8.240 nan 0.000 0.610 57 A N 2.321 125.130 122.820 -0.017 0.000 2.600 57 A HA 0.028 4.348 4.320 -0.000 0.000 0.244 57 A C 0.846 178.436 177.584 0.009 0.000 1.016 57 A CA 0.709 52.710 52.037 -0.060 0.000 0.778 57 A CB -0.867 17.970 19.000 -0.272 0.000 0.920 57 A HN 1.081 nan 8.150 nan 0.000 0.513 58 H N -0.435 118.661 119.070 0.042 0.000 2.861 58 H HA -0.211 4.345 4.556 -0.000 0.000 0.289 58 H C 0.809 176.172 175.328 0.058 0.000 1.176 58 H CA 0.360 56.435 56.048 0.046 0.000 1.146 58 H CB -1.379 28.399 29.762 0.027 0.000 1.330 58 H HN 0.617 nan 8.280 nan 0.000 0.379 59 L N 1.223 122.555 121.223 0.183 0.000 2.141 59 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 59 L C 2.003 178.975 176.870 0.169 0.000 1.094 59 L CA 2.246 57.187 54.840 0.169 0.000 0.763 59 L CB -0.566 41.567 42.059 0.124 0.000 0.908 59 L HN 0.426 nan 8.230 nan 0.000 0.437 60 N N -0.622 118.178 118.700 0.168 0.000 2.223 60 N HA -0.218 4.522 4.740 -0.000 0.000 0.185 60 N C 1.508 177.153 175.510 0.226 0.000 1.016 60 N CA 1.137 54.310 53.050 0.205 0.000 0.863 60 N CB 0.053 38.681 38.487 0.235 0.000 0.983 60 N HN 0.575 nan 8.380 nan 0.000 0.429 61 E N -0.671 119.606 120.200 0.129 0.000 2.153 61 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 61 E C 1.800 178.494 176.600 0.156 0.000 0.988 61 E CA 1.643 58.072 56.400 0.050 0.000 0.811 61 E CB 0.019 29.705 29.700 -0.023 0.000 0.746 61 E HN 0.580 nan 8.360 nan 0.000 0.466 62 T N -2.121 112.445 114.554 0.021 0.000 3.000 62 T HA 0.043 4.393 4.350 -0.000 0.000 0.248 62 T C 0.834 175.103 174.700 -0.719 0.000 1.034 62 T CA -0.080 61.887 62.100 -0.221 0.000 1.060 62 T CB 0.164 68.824 68.868 -0.346 0.000 0.983 62 T HN -0.002 nan 8.240 nan 0.000 0.482 63 H N -0.201 118.655 119.070 -0.356 0.000 2.621 63 H HA 0.483 5.038 4.556 -0.000 0.000 0.360 63 H C -0.271 174.728 175.328 -0.549 0.000 1.163 63 H CA -1.288 54.444 56.048 -0.527 0.000 1.194 63 H CB 1.463 31.089 29.762 -0.227 0.000 1.649 63 H HN 0.235 nan 8.280 nan 0.000 0.532 64 C N 1.505 120.578 119.300 -0.378 0.000 2.662 64 C HA 0.290 4.750 4.460 -0.000 0.000 0.420 64 C C 1.934 176.955 174.990 0.051 0.000 1.314 64 C CA 0.222 59.202 59.018 -0.062 0.000 1.963 64 C CB -0.928 26.807 27.740 -0.009 0.000 2.686 64 C HN 0.896 nan 8.230 nan 0.000 0.609 65 A N 4.339 127.235 122.820 0.127 0.000 2.066 65 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 65 A C 2.403 180.022 177.584 0.059 0.000 1.157 65 A CA 1.106 53.203 52.037 0.099 0.000 0.670 65 A CB -0.308 18.762 19.000 0.117 0.000 0.804 65 A HN 0.891 nan 8.150 nan 0.000 0.453 66 R N -0.419 120.112 120.500 0.051 0.000 2.098 66 R HA -0.004 4.336 4.340 -0.000 0.000 0.203 66 R C 2.170 178.479 176.300 0.016 0.000 1.166 66 R CA 1.644 57.765 56.100 0.035 0.000 1.090 66 R CB -0.859 29.465 30.300 0.041 0.000 0.992 66 R HN 0.643 nan 8.270 nan 0.000 0.477 67 C N 0.318 119.624 119.300 0.009 0.000 2.563 67 C HA 0.423 4.883 4.460 -0.000 0.000 0.268 67 C C 1.477 176.453 174.990 -0.024 0.000 1.365 67 C CA -0.286 58.729 59.018 -0.006 0.000 1.754 67 C CB -0.843 26.893 27.740 -0.005 0.000 1.932 67 C HN 0.597 nan 8.230 nan 0.000 0.536 68 L N -0.522 120.684 121.223 -0.029 0.000 4.291 68 L HA -0.184 4.156 4.340 -0.000 0.000 0.413 68 L C -0.159 176.683 176.870 -0.048 0.000 1.162 68 L CA 0.568 55.372 54.840 -0.060 0.000 0.961 68 L CB -1.816 40.184 42.059 -0.097 0.000 2.095 68 L HN 0.575 nan 8.230 nan 0.000 0.838 69 Q N 0.075 119.860 119.800 -0.025 0.000 2.227 69 Q HA 0.456 4.796 4.340 -0.000 0.000 0.245 69 Q C -2.132 173.860 176.000 -0.013 0.000 0.926 69 Q CA -1.723 54.085 55.803 0.008 0.000 0.895 69 Q CB 0.999 29.727 28.738 -0.016 0.000 1.230 69 Q HN -0.041 nan 8.270 nan 0.000 0.450 70 P HA 0.083 nan 4.420 nan 0.000 0.280 70 P C -0.003 177.182 177.300 -0.193 0.000 1.244 70 P CA 0.081 63.042 63.100 -0.233 0.000 0.784 70 P CB 0.237 31.845 31.700 -0.154 0.000 0.913 71 Y N 2.763 123.012 120.300 -0.085 0.000 2.102 71 Y HA -0.347 4.203 4.550 -0.000 0.000 0.280 71 Y C 2.593 178.457 175.900 -0.060 0.000 1.178 71 Y CA 1.357 59.417 58.100 -0.067 0.000 1.146 71 Y CB -0.743 37.665 38.460 -0.087 0.000 0.968 71 Y HN 0.384 nan 8.280 nan 0.000 0.504 72 R N 0.772 121.320 120.500 0.079 0.000 2.204 72 R HA -0.208 4.132 4.340 -0.000 0.000 0.253 72 R C 1.629 177.938 176.300 0.016 0.000 1.172 72 R CA 2.096 58.213 56.100 0.028 0.000 0.994 72 R CB -1.130 29.168 30.300 -0.002 0.000 0.874 72 R HN 0.401 nan 8.270 nan 0.000 0.462 73 L N 0.971 122.200 121.223 0.010 0.000 2.509 73 L HA 0.176 4.516 4.340 -0.000 0.000 0.222 73 L C 0.517 177.394 176.870 0.012 0.000 1.123 73 L CA -0.041 54.802 54.840 0.006 0.000 0.856 73 L CB -0.011 42.048 42.059 0.001 0.000 0.985 73 L HN 0.104 nan 8.230 nan 0.000 0.456 74 L N 0.543 121.782 121.223 0.027 0.000 2.260 74 L HA 0.154 4.494 4.340 -0.000 0.000 0.289 74 L C 1.108 177.986 176.870 0.014 0.000 1.057 74 L CA -0.308 54.548 54.840 0.027 0.000 0.811 74 L CB 1.387 43.481 42.059 0.058 0.000 1.184 74 L HN 0.118 nan 8.230 nan 0.000 0.429 75 L N 2.606 123.830 121.223 0.001 0.000 2.450 75 L HA -0.104 4.236 4.340 -0.000 0.000 0.224 75 L C 0.652 177.513 176.870 -0.015 0.000 1.149 75 L CA 0.493 55.330 54.840 -0.006 0.000 0.816 75 L CB -0.623 41.432 42.059 -0.006 0.000 0.932 75 L HN 0.759 nan 8.230 nan 0.000 0.449 76 N N -0.441 118.247 118.700 -0.020 0.000 2.424 76 N HA 0.064 4.804 4.740 -0.000 0.000 0.271 76 N C -0.412 175.064 175.510 -0.057 0.000 0.985 76 N CA -0.198 52.825 53.050 -0.045 0.000 0.921 76 N CB 1.596 40.044 38.487 -0.064 0.000 1.149 76 N HN -0.195 nan 8.380 nan 0.000 0.492 77 S N 1.495 117.148 115.700 -0.077 0.000 2.560 77 S HA -0.001 4.469 4.470 -0.000 0.000 0.284 77 S C 0.650 175.152 174.600 -0.163 0.000 1.327 77 S CA -0.564 57.574 58.200 -0.103 0.000 1.055 77 S CB 0.438 63.586 63.200 -0.087 0.000 0.868 77 S HN 0.580 nan 8.310 nan 0.000 0.506 78 R N 2.533 122.896 120.500 -0.228 0.000 2.697 78 R HA 0.067 4.407 4.340 -0.000 0.000 0.265 78 R C -0.253 175.932 176.300 -0.193 0.000 1.009 78 R CA 0.737 56.646 56.100 -0.318 0.000 1.099 78 R CB 0.265 30.186 30.300 -0.631 0.000 0.965 78 R HN 0.659 nan 8.270 nan 0.000 0.428 79 R N 2.240 122.646 120.500 -0.156 0.000 2.673 79 R HA 0.194 4.534 4.340 -0.000 0.000 0.281 79 R C -0.854 175.385 176.300 -0.102 0.000 0.991 79 R CA -0.825 55.158 56.100 -0.194 0.000 0.896 79 R CB 2.218 32.178 30.300 -0.567 0.000 1.201 79 R HN 0.584 nan 8.270 nan 0.000 0.457 80 Q N 0.963 120.683 119.800 -0.134 0.000 2.221 80 Q HA 0.352 4.692 4.340 -0.000 0.000 0.242 80 Q C -1.019 174.884 176.000 -0.162 0.000 0.940 80 Q CA -0.394 55.166 55.803 -0.404 0.000 0.896 80 Q CB 2.056 30.495 28.738 -0.498 0.000 1.226 80 Q HN 0.563 nan 8.270 nan 0.000 0.463 81 C N 3.638 122.820 119.300 -0.197 0.000 2.319 81 C HA 0.338 4.798 4.460 -0.000 0.000 0.323 81 C C 1.722 176.663 174.990 -0.082 0.000 1.277 81 C CA -0.549 58.430 59.018 -0.064 0.000 1.517 81 C CB -0.728 26.984 27.740 -0.047 0.000 2.206 81 C HN 1.071 nan 8.230 nan 0.000 0.486 82 L N 2.821 124.010 121.223 -0.057 0.000 2.189 82 L HA -0.136 4.204 4.340 -0.000 0.000 0.214 82 L C 2.268 179.087 176.870 -0.085 0.000 1.097 82 L CA 1.668 56.463 54.840 -0.076 0.000 0.764 82 L CB -0.098 41.895 42.059 -0.110 0.000 0.900 82 L HN 0.842 nan 8.230 nan 0.000 0.436 83 E N -0.192 119.954 120.200 -0.090 0.000 2.023 83 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 83 E C 2.126 178.699 176.600 -0.045 0.000 0.964 83 E CA 1.654 58.016 56.400 -0.064 0.000 0.845 83 E CB -0.360 29.308 29.700 -0.053 0.000 0.813 83 E HN 0.516 nan 8.360 nan 0.000 0.476 84 C N 0.889 120.166 119.300 -0.038 0.000 2.500 84 C HA 0.304 4.764 4.460 -0.000 0.000 0.273 84 C C 1.017 175.976 174.990 -0.052 0.000 1.428 84 C CA 0.191 59.191 59.018 -0.029 0.000 1.766 84 C CB -1.563 26.171 27.740 -0.011 0.000 1.817 84 C HN 0.590 nan 8.230 nan 0.000 0.543 85 S N -0.527 115.118 115.700 -0.093 0.000 3.711 85 S HA -0.149 4.321 4.470 -0.000 0.000 0.374 85 S C -0.269 174.189 174.600 -0.237 0.000 0.969 85 S CA 1.015 59.116 58.200 -0.165 0.000 1.198 85 S CB -2.688 60.447 63.200 -0.110 0.000 0.903 85 S HN 0.809 nan 8.310 nan 0.000 0.493 86 L N -0.757 120.318 121.223 -0.247 0.000 2.343 86 L HA 0.856 5.196 4.340 -0.000 0.000 0.264 86 L C 0.271 176.867 176.870 -0.456 0.000 1.050 86 L CA -1.176 53.551 54.840 -0.189 0.000 0.956 86 L CB 0.582 42.647 42.059 0.010 0.000 1.576 86 L HN 0.362 nan 8.230 nan 0.000 0.521 87 F N 0.218 120.205 119.950 0.061 0.000 2.532 87 F HA 0.658 5.185 4.527 0.000 0.000 0.321 87 F C -0.050 175.824 175.800 0.123 0.000 1.089 87 F CA -0.713 57.312 58.000 0.043 0.000 0.926 87 F CB 2.070 41.071 39.000 0.001 0.000 1.168 87 F HN 0.088 nan 8.300 nan 0.000 0.459 88 V N -1.220 118.823 119.914 0.215 0.000 3.188 88 V HA 0.678 4.798 4.120 -0.000 0.000 0.305 88 V C -0.343 175.830 176.094 0.131 0.000 1.232 88 V CA -1.640 60.779 62.300 0.198 0.000 1.043 88 V CB 1.046 32.910 31.823 0.068 0.000 1.068 88 V HN 1.111 nan 8.190 nan 0.000 0.439 89 C N 0.890 120.272 119.300 0.136 0.000 2.500 89 C HA 0.506 4.965 4.460 -0.000 0.000 0.367 89 C C 1.905 176.836 174.990 -0.098 0.000 1.283 89 C CA 0.200 59.249 59.018 0.051 0.000 2.456 89 C CB 0.595 28.379 27.740 0.073 0.000 2.457 89 C HN 1.243 nan 8.230 nan 0.000 0.632 90 K N 1.038 121.340 120.400 -0.163 0.000 2.074 90 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 90 K C 2.150 178.628 176.600 -0.203 0.000 1.048 90 K CA 2.254 58.387 56.287 -0.256 0.000 0.926 90 K CB -0.362 32.007 32.500 -0.220 0.000 0.713 90 K HN 0.778 nan 8.250 nan 0.000 0.444 91 S N -0.056 115.566 115.700 -0.130 0.000 2.419 91 S HA -0.114 4.356 4.470 -0.000 0.000 0.233 91 S C 1.584 176.094 174.600 -0.151 0.000 1.016 91 S CA 1.106 59.234 58.200 -0.119 0.000 0.974 91 S CB -0.137 63.024 63.200 -0.065 0.000 0.786 91 S HN 0.457 nan 8.310 nan 0.000 0.492 92 C N 2.139 121.363 119.300 -0.125 0.000 2.697 92 C HA 0.337 4.797 4.460 -0.000 0.000 0.267 92 C C 1.301 176.205 174.990 -0.142 0.000 1.278 92 C CA -0.700 58.260 59.018 -0.097 0.000 1.708 92 C CB -1.665 26.062 27.740 -0.022 0.000 1.860 92 C HN 0.579 nan 8.230 nan 0.000 0.589 93 S N -0.170 115.380 115.700 -0.251 0.000 2.638 93 S HA 0.673 5.143 4.470 -0.000 0.000 0.302 93 S C -1.195 173.207 174.600 -0.331 0.000 1.096 93 S CA -0.407 57.681 58.200 -0.187 0.000 0.953 93 S CB 1.287 64.385 63.200 -0.169 0.000 1.107 93 S HN 0.507 nan 8.310 nan 0.000 0.503 94 H N -0.216 118.968 119.070 0.190 0.000 2.856 94 H HA 0.551 5.107 4.556 -0.000 0.000 0.355 94 H C -0.583 174.968 175.328 0.372 0.000 1.079 94 H CA -0.590 55.581 56.048 0.204 0.000 1.240 94 H CB 1.795 31.512 29.762 -0.075 0.000 1.701 94 H HN 0.976 nan 8.280 nan 0.000 0.527 95 A N 3.457 126.534 122.820 0.428 0.000 2.409 95 A HA 0.184 4.504 4.320 -0.000 0.000 0.262 95 A C 0.272 177.958 177.584 0.170 0.000 1.113 95 A CA -0.545 51.534 52.037 0.069 0.000 0.790 95 A CB -0.174 18.504 19.000 -0.536 0.000 1.046 95 A HN 0.721 nan 8.150 nan 0.000 0.496 96 H N 1.756 120.830 119.070 0.006 0.000 2.722 96 H HA 0.266 4.822 4.556 -0.000 0.000 0.328 96 H C -2.245 173.071 175.328 -0.020 0.000 1.067 96 H CA -2.222 53.847 56.048 0.035 0.000 1.447 96 H CB -0.203 29.588 29.762 0.048 0.000 1.469 96 H HN 0.371 nan 8.280 nan 0.000 0.544 97 P HA -0.245 nan 4.420 nan 0.000 0.228 97 P C -0.441 176.762 177.300 -0.161 0.000 1.153 97 P CA 2.188 65.245 63.100 -0.071 0.000 0.897 97 P CB 0.263 31.958 31.700 -0.009 0.000 0.782 98 E N -1.096 118.950 120.200 -0.257 0.000 2.908 98 E HA 0.373 4.723 4.350 -0.000 0.000 0.291 98 E C -0.615 175.776 176.600 -0.348 0.000 1.154 98 E CA -0.246 56.009 56.400 -0.242 0.000 0.784 98 E CB 0.936 30.561 29.700 -0.125 0.000 1.500 98 E HN 0.095 nan 8.360 nan 0.000 0.382 99 E N 1.068 120.989 120.200 -0.465 0.000 2.424 99 E HA -0.013 4.337 4.350 -0.000 0.000 0.283 99 E C -1.379 175.008 176.600 -0.355 0.000 1.194 99 E CA -0.474 55.696 56.400 -0.385 0.000 0.938 99 E CB 1.093 30.604 29.700 -0.315 0.000 1.158 99 E HN 0.213 nan 8.360 nan 0.000 0.429 100 Q N 0.870 120.578 119.800 -0.154 0.000 2.323 100 Q HA 0.541 4.881 4.340 -0.000 0.000 0.257 100 Q C 0.039 176.019 176.000 -0.032 0.000 1.022 100 Q CA 0.571 56.298 55.803 -0.125 0.000 0.919 100 Q CB 1.230 29.922 28.738 -0.076 0.000 1.220 100 Q HN 0.676 nan 8.270 nan 0.000 0.427 101 G N 2.275 111.003 108.800 -0.121 0.000 2.362 101 G HA2 0.103 4.063 3.960 -0.000 0.000 0.288 101 G HA3 0.103 4.063 3.960 -0.000 0.000 0.288 101 G C -2.204 172.621 174.900 -0.125 0.000 1.305 101 G CA -1.075 44.012 45.100 -0.022 0.000 0.910 101 G HN 0.492 nan 8.290 nan 0.000 0.518 102 W N -1.027 120.335 121.300 0.104 0.000 2.967 102 W HA 0.852 5.512 4.660 -0.000 0.000 0.342 102 W C -0.216 176.293 176.519 -0.016 0.000 1.162 102 W CA -0.982 56.416 57.345 0.087 0.000 1.085 102 W CB 1.601 31.084 29.460 0.038 0.000 1.460 102 W HN 0.410 nan 8.180 nan 0.000 0.584 103 L N 2.511 123.921 121.223 0.312 0.000 2.431 103 L HA 0.470 4.810 4.340 -0.000 0.000 0.266 103 L C -0.319 176.679 176.870 0.215 0.000 0.978 103 L CA -1.028 53.917 54.840 0.175 0.000 0.822 103 L CB 1.512 43.676 42.059 0.175 0.000 1.310 103 L HN 0.664 nan 8.230 nan 0.000 0.409 104 C N -0.792 118.594 119.300 0.142 0.000 2.536 104 C HA 0.288 4.748 4.460 -0.000 0.000 0.396 104 C C 1.517 176.630 174.990 0.204 0.000 1.279 104 C CA -0.682 58.413 59.018 0.129 0.000 2.148 104 C CB 0.884 28.667 27.740 0.072 0.000 2.584 104 C HN 0.879 nan 8.230 nan 0.000 0.579 105 D N 3.250 123.780 120.400 0.217 0.000 2.370 105 D HA -0.174 4.466 4.640 -0.000 0.000 0.190 105 D C -0.475 175.956 176.300 0.218 0.000 1.019 105 D CA 2.440 56.600 54.000 0.268 0.000 0.869 105 D CB -1.718 39.191 40.800 0.181 0.000 0.944 105 D HN 0.565 nan 8.370 nan 0.000 0.456 106 P HA -0.102 nan 4.420 nan 0.000 0.214 106 P C 1.453 178.808 177.300 0.091 0.000 1.163 106 P CA 1.252 64.412 63.100 0.099 0.000 0.889 106 P CB -0.034 31.708 31.700 0.069 0.000 0.790 107 C N -2.357 116.999 119.300 0.093 0.000 2.437 107 C HA -0.096 4.363 4.460 -0.000 0.000 0.283 107 C C 2.593 177.629 174.990 0.076 0.000 1.424 107 C CA 0.408 59.463 59.018 0.063 0.000 1.782 107 C CB -2.164 25.601 27.740 0.041 0.000 1.833 107 C HN 0.386 nan 8.230 nan 0.000 0.532 108 H N 0.653 119.740 119.070 0.029 0.000 2.343 108 H HA 0.036 4.592 4.556 -0.000 0.000 0.303 108 H C 2.083 177.396 175.328 -0.025 0.000 1.068 108 H CA 1.190 57.237 56.048 -0.001 0.000 1.359 108 H CB -0.386 29.364 29.762 -0.020 0.000 1.402 108 H HN 0.366 nan 8.280 nan 0.000 0.515 109 L N 0.780 122.007 121.223 0.005 0.000 2.127 109 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 109 L C 3.035 179.846 176.870 -0.097 0.000 1.089 109 L CA 0.995 55.793 54.840 -0.069 0.000 0.757 109 L CB -0.662 41.421 42.059 0.040 0.000 0.899 109 L HN 0.326 nan 8.230 nan 0.000 0.434 110 A N -0.519 122.270 122.820 -0.052 0.000 1.972 110 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 110 A C 2.448 179.993 177.584 -0.065 0.000 1.169 110 A CA 1.195 53.209 52.037 -0.039 0.000 0.635 110 A CB -0.366 18.627 19.000 -0.012 0.000 0.810 110 A HN 0.220 nan 8.150 nan 0.000 0.446 111 R N -0.310 120.118 120.500 -0.119 0.000 2.055 111 R HA -0.044 4.296 4.340 -0.000 0.000 0.228 111 R C 2.185 178.402 176.300 -0.138 0.000 1.143 111 R CA 1.568 57.595 56.100 -0.122 0.000 0.945 111 R CB -1.091 29.113 30.300 -0.161 0.000 0.841 111 R HN 0.355 nan 8.270 nan 0.000 0.429 112 V N 0.866 120.632 119.914 -0.246 0.000 2.282 112 V HA -0.255 3.865 4.120 -0.000 0.000 0.249 112 V C 2.553 178.599 176.094 -0.081 0.000 1.057 112 V CA 1.907 64.100 62.300 -0.178 0.000 1.032 112 V CB -0.533 31.154 31.823 -0.227 0.000 0.645 112 V HN 0.092 nan 8.190 nan 0.000 0.447 113 V N -0.413 119.459 119.914 -0.071 0.000 2.490 113 V HA -0.273 3.847 4.120 -0.000 0.000 0.250 113 V C 2.351 178.438 176.094 -0.013 0.000 1.061 113 V CA 2.255 64.534 62.300 -0.035 0.000 1.064 113 V CB -0.693 31.112 31.823 -0.030 0.000 0.670 113 V HN 0.562 nan 8.190 nan 0.000 0.461 114 K N 0.242 120.635 120.400 -0.011 0.000 1.984 114 K HA -0.118 4.202 4.320 -0.000 0.000 0.209 114 K C 2.143 178.775 176.600 0.053 0.000 1.046 114 K CA 1.713 58.011 56.287 0.019 0.000 0.934 114 K CB -0.223 32.286 32.500 0.014 0.000 0.717 114 K HN 0.356 nan 8.250 nan 0.000 0.438 115 I N 0.599 121.196 120.570 0.045 0.000 2.179 115 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 115 I C 2.347 178.534 176.117 0.116 0.000 1.088 115 I CA 1.482 62.836 61.300 0.091 0.000 1.357 115 I CB -0.592 37.438 38.000 0.050 0.000 1.051 115 I HN 0.422 nan 8.210 nan 0.000 0.409 116 G N -0.464 108.369 108.800 0.056 0.000 2.535 116 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.218 116 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.218 116 G C 1.602 176.530 174.900 0.046 0.000 1.122 116 G CA 0.611 45.741 45.100 0.050 0.000 0.769 116 G HN 0.341 nan 8.290 nan 0.000 0.549 117 S N 0.073 115.798 115.700 0.042 0.000 2.527 117 S HA 0.130 4.600 4.470 -0.000 0.000 0.222 117 S C 1.078 175.705 174.600 0.044 0.000 0.985 117 S CA -0.251 57.946 58.200 -0.005 0.000 0.921 117 S CB -0.126 63.061 63.200 -0.021 0.000 0.772 117 S HN 0.390 nan 8.310 nan 0.000 0.529 118 L N 1.712 123.005 121.223 0.116 0.000 3.739 118 L HA -0.231 4.109 4.340 -0.000 0.000 0.442 118 L C 1.352 178.162 176.870 -0.100 0.000 1.241 118 L CA -0.084 54.757 54.840 0.001 0.000 0.819 118 L CB -1.313 40.723 42.059 -0.040 0.000 1.679 118 L HN 0.160 nan 8.230 nan 0.000 0.889 119 E N 0.765 121.013 120.200 0.079 0.000 2.097 119 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 119 E C 1.789 178.447 176.600 0.095 0.000 1.000 119 E CA 2.320 58.780 56.400 0.100 0.000 0.804 119 E CB -0.143 29.642 29.700 0.142 0.000 0.740 119 E HN 0.878 nan 8.360 nan 0.000 0.454 120 W N 0.511 121.888 121.300 0.128 0.000 2.315 120 W HA -0.278 4.382 4.660 -0.000 0.000 0.323 120 W C 2.124 178.685 176.519 0.071 0.000 1.233 120 W CA 1.088 58.484 57.345 0.085 0.000 1.267 120 W CB -1.972 27.500 29.460 0.020 0.000 1.160 120 W HN 0.080 nan 8.180 nan 0.000 0.474 121 Y N 1.281 120.942 120.300 -1.066 0.000 2.049 121 Y HA -0.293 4.257 4.550 -0.000 0.000 0.277 121 Y C 2.738 178.382 175.900 -0.426 0.000 1.143 121 Y CA 2.128 59.659 58.100 -0.949 0.000 1.115 121 Y CB -1.609 35.964 38.460 -1.478 0.000 0.975 121 Y HN -0.089 nan 8.280 nan 0.000 0.487 122 Y N 0.562 120.491 120.300 -0.618 0.000 2.538 122 Y HA -0.272 4.278 4.550 -0.000 0.000 0.287 122 Y C 2.429 178.172 175.900 -0.261 0.000 1.157 122 Y CA 1.421 59.220 58.100 -0.502 0.000 1.338 122 Y CB -0.160 38.150 38.460 -0.251 0.000 0.970 122 Y HN 0.326 nan 8.280 nan 0.000 0.564 123 Q N -1.226 118.567 119.800 -0.013 0.000 2.042 123 Q HA -0.080 4.260 4.340 -0.000 0.000 0.194 123 Q C 2.046 178.089 176.000 0.071 0.000 0.978 123 Q CA 1.181 57.025 55.803 0.069 0.000 0.828 123 Q CB -0.846 27.977 28.738 0.141 0.000 0.901 123 Q HN 0.471 nan 8.270 nan 0.000 0.461 124 H N 0.539 119.580 119.070 -0.049 0.000 2.297 124 H HA -0.165 4.391 4.556 -0.000 0.000 0.289 124 H C 2.166 177.460 175.328 -0.056 0.000 1.105 124 H CA 1.931 57.963 56.048 -0.026 0.000 1.219 124 H CB -0.735 29.046 29.762 0.031 0.000 1.351 124 H HN -0.018 nan 8.280 nan 0.000 0.481 125 V N 0.406 120.313 119.914 -0.012 0.000 2.252 125 V HA -0.324 3.796 4.120 -0.000 0.000 0.249 125 V C 2.630 178.764 176.094 0.068 0.000 1.056 125 V CA 2.315 64.615 62.300 0.001 0.000 1.022 125 V CB -0.511 31.111 31.823 -0.336 0.000 0.641 125 V HN 0.382 nan 8.190 nan 0.000 0.445 126 R N -0.054 120.448 120.500 0.004 0.000 2.105 126 R HA -0.123 4.217 4.340 -0.000 0.000 0.239 126 R C 1.573 177.876 176.300 0.004 0.000 1.135 126 R CA 1.525 57.646 56.100 0.036 0.000 0.967 126 R CB -0.303 30.019 30.300 0.037 0.000 0.861 126 R HN 0.514 nan 8.270 nan 0.000 0.442 127 A N 0.236 123.038 122.820 -0.030 0.000 2.929 127 A HA 0.136 4.456 4.320 -0.000 0.000 0.279 127 A C 1.024 178.523 177.584 -0.141 0.000 1.418 127 A CA -0.170 51.821 52.037 -0.077 0.000 1.035 127 A CB -0.097 18.848 19.000 -0.092 0.000 1.047 127 A HN 0.396 nan 8.150 nan 0.000 0.609 128 R N -1.667 118.715 120.500 -0.196 0.000 2.258 128 R HA 0.215 4.555 4.340 -0.000 0.000 0.188 128 R C -1.460 174.305 176.300 -0.891 0.000 0.793 128 R CA 0.122 55.930 56.100 -0.486 0.000 1.301 128 R CB 0.552 30.562 30.300 -0.483 0.000 1.582 128 R HN 0.324 nan 8.270 nan 0.000 0.448 129 F N 1.313 121.253 119.950 -0.017 0.000 2.623 129 F HA 0.234 4.761 4.527 -0.000 0.000 0.323 129 F C 0.626 176.416 175.800 -0.017 0.000 1.158 129 F CA -0.990 57.001 58.000 -0.014 0.000 1.030 129 F CB 1.913 40.909 39.000 -0.008 0.000 1.280 129 F HN -0.143 nan 8.300 nan 0.000 0.474 130 K N 1.823 122.306 120.400 0.138 0.000 2.362 130 K HA 0.048 4.368 4.320 -0.000 0.000 0.200 130 K C 0.329 176.961 176.600 0.054 0.000 1.046 130 K CA 0.902 57.229 56.287 0.067 0.000 0.952 130 K CB 0.306 32.827 32.500 0.034 0.000 0.753 130 K HN 0.733 nan 8.250 nan 0.000 0.466 131 R N -0.138 120.401 120.500 0.065 0.000 2.844 131 R HA 0.367 4.707 4.340 -0.000 0.000 0.264 131 R C -1.060 175.235 176.300 -0.009 0.000 1.077 131 R CA -1.027 55.040 56.100 -0.054 0.000 0.953 131 R CB 0.458 30.638 30.300 -0.200 0.000 1.272 131 R HN 0.013 nan 8.270 nan 0.000 0.447 132 F N -1.604 118.345 119.950 -0.002 0.000 2.557 132 F HA 0.728 5.255 4.527 -0.000 0.000 0.336 132 F C 1.287 177.036 175.800 -0.085 0.000 1.058 132 F CA -0.510 57.448 58.000 -0.070 0.000 0.988 132 F CB 0.289 39.252 39.000 -0.061 0.000 1.275 132 F HN 0.709 nan 8.300 nan 0.000 0.488 133 G N 1.067 109.989 108.800 0.204 0.000 2.875 133 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.227 133 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.227 133 G C 1.300 176.265 174.900 0.109 0.000 1.259 133 G CA 2.009 47.164 45.100 0.092 0.000 0.780 133 G HN 0.806 nan 8.290 nan 0.000 0.685 134 S N 1.261 117.076 115.700 0.191 0.000 2.440 134 S HA 0.003 4.473 4.470 -0.000 0.000 0.240 134 S C 2.548 177.275 174.600 0.212 0.000 1.014 134 S CA 1.519 59.822 58.200 0.172 0.000 0.980 134 S CB -0.415 62.804 63.200 0.031 0.000 0.775 134 S HN 0.825 nan 8.310 nan 0.000 0.499 135 A N 2.093 124.886 122.820 -0.046 0.000 1.898 135 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 135 A C 2.122 179.651 177.584 -0.091 0.000 1.181 135 A CA 1.581 53.477 52.037 -0.235 0.000 0.620 135 A CB -0.469 17.906 19.000 -1.042 0.000 0.819 135 A HN 0.481 nan 8.150 nan 0.000 0.442 136 K N -0.129 120.213 120.400 -0.097 0.000 2.007 136 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 136 K C 1.832 178.439 176.600 0.012 0.000 1.047 136 K CA 1.576 57.839 56.287 -0.040 0.000 0.937 136 K CB -0.304 32.171 32.500 -0.042 0.000 0.718 136 K HN 0.195 nan 8.250 nan 0.000 0.438 137 V N 2.143 122.082 119.914 0.042 0.000 2.332 137 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 137 V C 2.377 178.528 176.094 0.095 0.000 1.055 137 V CA 1.766 64.108 62.300 0.071 0.000 1.038 137 V CB -0.401 31.478 31.823 0.093 0.000 0.651 137 V HN 0.365 nan 8.190 nan 0.000 0.450 138 I N -0.539 120.120 120.570 0.149 0.000 2.454 138 I HA -0.223 3.947 4.170 -0.000 0.000 0.254 138 I C 2.738 178.875 176.117 0.033 0.000 1.156 138 I CA 1.386 62.771 61.300 0.140 0.000 1.433 138 I CB -0.361 37.777 38.000 0.230 0.000 1.082 138 I HN 0.323 nan 8.210 nan 0.000 0.432 139 R N 0.482 120.995 120.500 0.022 0.000 2.062 139 R HA -0.097 4.243 4.340 -0.000 0.000 0.229 139 R C 2.557 178.848 176.300 -0.015 0.000 1.128 139 R CA 1.749 57.843 56.100 -0.009 0.000 0.960 139 R CB -0.474 29.819 30.300 -0.011 0.000 0.855 139 R HN 0.400 nan 8.270 nan 0.000 0.432 140 S N 1.209 116.908 115.700 -0.001 0.000 2.423 140 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 140 S C 1.890 176.484 174.600 -0.009 0.000 1.014 140 S CA 0.702 58.900 58.200 -0.003 0.000 0.965 140 S CB -0.218 62.986 63.200 0.008 0.000 0.785 140 S HN 0.157 nan 8.310 nan 0.000 0.495 141 L N 0.784 122.005 121.223 -0.004 0.000 2.622 141 L HA 0.261 4.601 4.340 -0.000 0.000 0.233 141 L C 1.716 178.540 176.870 -0.077 0.000 1.156 141 L CA 0.527 55.355 54.840 -0.019 0.000 0.866 141 L CB -0.778 41.292 42.059 0.019 0.000 0.980 141 L HN 0.486 nan 8.230 nan 0.000 0.448 142 C N -0.951 118.307 119.300 -0.070 0.000 2.926 142 C HA 0.337 4.797 4.460 -0.000 0.000 0.272 142 C C 1.933 176.882 174.990 -0.068 0.000 1.249 142 C CA 0.002 58.965 59.018 -0.093 0.000 1.691 142 C CB -1.089 26.599 27.740 -0.086 0.000 1.983 142 C HN 0.628 nan 8.230 nan 0.000 0.615 143 G N 1.265 110.037 108.800 -0.047 0.000 3.471 143 G HA2 0.373 4.333 3.960 -0.000 0.000 0.254 143 G HA3 0.373 4.333 3.960 -0.000 0.000 0.254 143 G C 0.310 175.188 174.900 -0.036 0.000 1.199 143 G CA 0.041 45.120 45.100 -0.035 0.000 1.683 143 G HN 0.571 nan 8.290 nan 0.000 0.625 144 R N 0.000 120.469 120.500 -0.051 0.000 2.786 144 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 144 R CA 0.000 56.070 56.100 -0.050 0.000 0.921 144 R CB 0.000 30.269 30.300 -0.052 0.000 0.687 144 R HN 0.000 nan 8.270 nan 0.000 0.535