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 2hgr_1_J 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 0.000 177.574 177.584 -0.017 0.000 1.274 2 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 R N 0.525 121.016 120.500 -0.015 0.000 2.788 3 R HA 0.159 4.499 4.340 -0.000 0.000 0.264 3 R C 1.094 177.385 176.300 -0.016 0.000 1.267 3 R CA 0.898 56.988 56.100 -0.016 0.000 1.213 3 R CB -0.907 29.384 30.300 -0.014 0.000 1.256 3 R HN 0.885 nan 8.270 nan 0.000 0.556 4 R N -2.828 117.662 120.500 -0.016 0.000 1.422 4 R HA -0.100 4.240 4.340 -0.000 0.000 0.153 4 R C 0.251 176.544 176.300 -0.013 0.000 0.806 4 R CA -0.123 55.968 56.100 -0.016 0.000 1.868 4 R CB -0.855 29.437 30.300 -0.014 0.000 0.905 4 R HN 0.065 nan 8.270 nan 0.000 0.617 5 R N 2.137 122.631 120.500 -0.011 0.000 2.265 5 R HA 0.267 4.607 4.340 -0.000 0.000 0.314 5 R C 0.517 176.813 176.300 -0.008 0.000 1.053 5 R CA -0.373 55.722 56.100 -0.008 0.000 0.931 5 R CB 0.980 31.276 30.300 -0.006 0.000 1.024 5 R HN 0.204 nan 8.270 nan 0.000 0.457 6 R N 3.852 124.348 120.500 -0.006 0.000 2.452 6 R HA -0.209 4.131 4.340 -0.000 0.000 0.256 6 R C 0.226 176.524 176.300 -0.004 0.000 1.221 6 R CA 1.380 57.476 56.100 -0.005 0.000 1.076 6 R CB -1.017 29.282 30.300 -0.002 0.000 0.849 6 R HN 0.861 nan 8.270 nan 0.000 0.501 7 A N 1.010 123.827 122.820 -0.004 0.000 1.978 7 A HA -0.247 4.073 4.320 -0.000 0.000 0.260 7 A C 0.007 177.591 177.584 -0.001 0.000 1.340 7 A CA 0.787 52.822 52.037 -0.004 0.000 0.740 7 A CB -1.805 17.192 19.000 -0.006 0.000 1.189 7 A HN 0.600 nan 8.150 nan 0.000 0.299 8 E N -0.424 119.776 120.200 0.001 0.000 2.739 8 E HA 0.162 4.512 4.350 -0.000 0.000 0.278 8 E C -0.019 176.584 176.600 0.004 0.000 0.978 8 E CA 0.314 56.716 56.400 0.003 0.000 0.978 8 E CB 0.215 29.918 29.700 0.004 0.000 0.982 8 E HN 0.947 nan 8.360 nan 0.000 0.469 9 V N 4.471 124.390 119.914 0.007 0.000 2.470 9 V HA 0.058 4.178 4.120 -0.000 0.000 0.276 9 V C 1.287 177.387 176.094 0.010 0.000 1.040 9 V CA -0.135 62.171 62.300 0.009 0.000 1.008 9 V CB 0.093 31.924 31.823 0.013 0.000 0.990 9 V HN 0.620 nan 8.190 nan 0.000 0.477 10 R N 3.187 123.692 120.500 0.008 0.000 3.495 10 R HA 0.106 4.446 4.340 -0.000 0.000 0.243 10 R C -0.128 176.179 176.300 0.011 0.000 0.964 10 R CA -0.101 56.004 56.100 0.008 0.000 1.135 10 R CB 0.048 30.352 30.300 0.006 0.000 0.939 10 R HN 0.600 nan 8.270 nan 0.000 0.467 11 Q N -0.042 119.764 119.800 0.010 0.000 2.435 11 Q HA 0.388 4.728 4.340 -0.000 0.000 0.282 11 Q C -2.168 173.839 176.000 0.011 0.000 1.020 11 Q CA -0.861 54.949 55.803 0.013 0.000 0.820 11 Q CB 1.810 30.555 28.738 0.012 0.000 1.436 11 Q HN 0.353 nan 8.270 nan 0.000 0.395 12 L N 0.351 121.582 121.223 0.014 0.000 2.409 12 L HA 0.621 4.961 4.340 -0.000 0.000 0.272 12 L C -0.495 176.382 176.870 0.013 0.000 0.980 12 L CA -0.660 54.186 54.840 0.010 0.000 0.826 12 L CB 1.529 43.594 42.059 0.011 0.000 1.268 12 L HN 0.610 nan 8.230 nan 0.000 0.407 13 Q N 3.814 123.619 119.800 0.008 0.000 2.513 13 Q HA 0.324 4.664 4.340 -0.000 0.000 0.227 13 Q C -2.037 173.970 176.000 0.011 0.000 1.257 13 Q CA -1.487 54.322 55.803 0.010 0.000 0.915 13 Q CB -0.112 28.630 28.738 0.007 0.000 1.507 13 Q HN 0.504 nan 8.270 nan 0.000 0.543 14 P HA -0.329 nan 4.420 nan 0.000 0.284 14 P C -0.287 177.024 177.300 0.018 0.000 1.449 14 P CA 0.514 63.630 63.100 0.026 0.000 1.063 14 P CB 0.465 32.191 31.700 0.044 0.000 0.695 15 D N 0.719 121.130 120.400 0.018 0.000 2.631 15 D HA -0.131 4.509 4.640 -0.000 0.000 0.225 15 D C 0.080 176.407 176.300 0.046 0.000 1.189 15 D CA 0.794 54.798 54.000 0.007 0.000 0.871 15 D CB 0.242 41.075 40.800 0.055 0.000 1.224 15 D HN 0.116 nan 8.370 nan 0.000 0.510 16 L N 4.206 125.460 121.223 0.052 0.000 3.096 16 L HA 0.192 4.532 4.340 -0.000 0.000 0.247 16 L C 0.507 177.445 176.870 0.114 0.000 1.321 16 L CA -0.048 54.832 54.840 0.068 0.000 1.044 16 L CB -0.071 42.018 42.059 0.051 0.000 1.434 16 L HN 0.402 nan 8.230 nan 0.000 0.533 17 V N -1.510 118.494 119.914 0.150 0.000 4.785 17 V HA 0.006 4.126 4.120 -0.000 0.000 0.500 17 V C 0.054 176.350 176.094 0.337 0.000 1.953 17 V CA 0.048 62.456 62.300 0.179 0.000 2.247 17 V CB 0.277 32.219 31.823 0.198 0.000 1.045 17 V HN 0.354 nan 8.190 nan 0.000 0.421 18 Y N -0.048 120.271 120.300 0.032 0.000 2.861 18 Y HA 0.447 4.997 4.550 -0.000 0.000 0.284 18 Y C 1.610 177.521 175.900 0.018 0.000 1.006 18 Y CA 0.226 58.343 58.100 0.027 0.000 1.245 18 Y CB 1.289 39.772 38.460 0.039 0.000 1.415 18 Y HN 0.199 nan 8.280 nan 0.000 0.586 19 G N 1.921 110.812 108.800 0.151 0.000 2.321 19 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.287 19 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.287 19 G C -0.297 174.667 174.900 0.107 0.000 1.018 19 G CA 1.109 46.264 45.100 0.090 0.000 0.855 19 G HN 0.443 nan 8.290 nan 0.000 0.507 20 D N -1.610 118.870 120.400 0.134 0.000 2.505 20 D HA 0.562 5.202 4.640 -0.000 0.000 0.249 20 D C 1.611 177.955 176.300 0.073 0.000 1.082 20 D CA -0.095 53.974 54.000 0.115 0.000 0.839 20 D CB 1.791 42.684 40.800 0.156 0.000 1.317 20 D HN 0.419 nan 8.370 nan 0.000 0.497 21 V N 2.600 122.559 119.914 0.074 0.000 2.233 21 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 21 V C 2.186 178.333 176.094 0.088 0.000 1.050 21 V CA 1.076 63.415 62.300 0.065 0.000 1.010 21 V CB -1.125 30.737 31.823 0.064 0.000 0.637 21 V HN 0.606 nan 8.190 nan 0.000 0.444 22 L N 0.371 121.675 121.223 0.135 0.000 2.051 22 L HA -0.153 4.187 4.340 -0.000 0.000 0.214 22 L C 2.508 179.570 176.870 0.319 0.000 1.076 22 L CA 2.218 57.194 54.840 0.227 0.000 0.758 22 L CB -0.817 41.411 42.059 0.282 0.000 0.890 22 L HN 0.281 nan 8.230 nan 0.000 0.433 23 V N -1.094 118.923 119.914 0.172 0.000 2.219 23 V HA -0.398 3.722 4.120 -0.000 0.000 0.248 23 V C 2.412 178.456 176.094 -0.084 0.000 1.053 23 V CA 2.422 64.703 62.300 -0.031 0.000 1.009 23 V CB -1.390 30.296 31.823 -0.228 0.000 0.636 23 V HN 0.524 nan 8.190 nan 0.000 0.445 24 T N 0.350 114.846 114.554 -0.096 0.000 2.594 24 T HA -0.364 3.986 4.350 -0.000 0.000 0.266 24 T C 1.992 176.660 174.700 -0.054 0.000 1.070 24 T CA 2.460 64.496 62.100 -0.107 0.000 1.166 24 T CB -0.756 68.089 68.868 -0.038 0.000 0.862 24 T HN 0.656 nan 8.240 nan 0.000 0.436 25 A N 1.456 124.307 122.820 0.053 0.000 1.863 25 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 25 A C 2.030 179.707 177.584 0.155 0.000 1.233 25 A CA 2.351 54.451 52.037 0.106 0.000 0.655 25 A CB -1.313 17.780 19.000 0.156 0.000 0.839 25 A HN 0.475 nan 8.150 nan 0.000 0.454 26 F N 0.973 121.000 119.950 0.129 0.000 2.095 26 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 26 F C 2.105 177.950 175.800 0.075 0.000 1.104 26 F CA 1.587 59.695 58.000 0.180 0.000 1.232 26 F CB -0.579 38.719 39.000 0.495 0.000 0.987 26 F HN 0.242 nan 8.300 nan 0.000 0.475 27 I N 0.132 120.344 120.570 -0.596 0.000 2.264 27 I HA -0.352 3.818 4.170 -0.000 0.000 0.248 27 I C 2.509 178.337 176.117 -0.481 0.000 1.111 27 I CA 1.566 62.382 61.300 -0.808 0.000 1.382 27 I CB -0.950 36.458 38.000 -0.987 0.000 1.060 27 I HN 0.303 nan 8.210 nan 0.000 0.418 28 N N 1.870 120.388 118.700 -0.304 0.000 2.025 28 N HA -0.219 4.521 4.740 -0.000 0.000 0.194 28 N C 1.838 177.269 175.510 -0.132 0.000 1.044 28 N CA 1.692 54.639 53.050 -0.173 0.000 0.851 28 N CB -0.022 38.408 38.487 -0.095 0.000 1.036 28 N HN 0.351 nan 8.380 nan 0.000 0.422 29 K N 0.548 120.903 120.400 -0.074 0.000 2.103 29 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 29 K C 2.236 178.817 176.600 -0.031 0.000 1.048 29 K CA 1.058 57.351 56.287 0.009 0.000 0.930 29 K CB -0.151 32.444 32.500 0.158 0.000 0.716 29 K HN 0.326 nan 8.250 nan 0.000 0.444 30 I N 1.328 121.779 120.570 -0.199 0.000 2.069 30 I HA -0.271 3.899 4.170 -0.000 0.000 0.237 30 I C 1.765 177.818 176.117 -0.106 0.000 1.053 30 I CA 0.435 61.632 61.300 -0.171 0.000 1.311 30 I CB -0.631 37.147 38.000 -0.371 0.000 1.030 30 I HN 0.314 nan 8.210 nan 0.000 0.398 31 M N 2.764 122.275 119.600 -0.148 0.000 2.118 31 M HA -0.190 4.290 4.480 -0.000 0.000 0.330 31 M C 0.190 176.457 176.300 -0.055 0.000 0.935 31 M CA 1.431 56.671 55.300 -0.101 0.000 0.901 31 M CB 0.216 32.751 32.600 -0.108 0.000 1.533 31 M HN 0.417 nan 8.290 nan 0.000 0.450 32 R N 2.174 122.649 120.500 -0.042 0.000 2.772 32 R HA 0.365 4.705 4.340 -0.000 0.000 0.288 32 R C -1.393 174.894 176.300 -0.021 0.000 1.365 32 R CA -0.483 55.602 56.100 -0.024 0.000 1.023 32 R CB 0.541 30.832 30.300 -0.015 0.000 1.261 32 R HN 0.830 nan 8.270 nan 0.000 0.422 33 D N 2.017 122.405 120.400 -0.019 0.000 3.126 33 D HA -0.071 4.569 4.640 -0.000 0.000 0.208 33 D C 1.060 177.349 176.300 -0.018 0.000 1.047 33 D CA 1.876 55.866 54.000 -0.015 0.000 0.895 33 D CB -0.973 39.820 40.800 -0.012 0.000 1.063 33 D HN 1.043 nan 8.370 nan 0.000 0.449 34 G N 0.432 109.218 108.800 -0.023 0.000 2.507 34 G HA2 -0.446 3.514 3.960 -0.000 0.000 0.240 34 G HA3 -0.446 3.514 3.960 -0.000 0.000 0.240 34 G C 0.588 175.470 174.900 -0.030 0.000 1.119 34 G CA 0.582 45.667 45.100 -0.025 0.000 0.664 34 G HN 0.449 nan 8.290 nan 0.000 0.516 35 K N 1.325 121.709 120.400 -0.027 0.000 2.210 35 K HA -0.053 4.267 4.320 -0.000 0.000 0.202 35 K C 1.677 178.251 176.600 -0.043 0.000 0.990 35 K CA 0.713 56.983 56.287 -0.028 0.000 1.322 35 K CB 0.024 32.510 32.500 -0.024 0.000 0.955 35 K HN 0.477 nan 8.250 nan 0.000 0.258 36 K N 2.427 122.800 120.400 -0.044 0.000 2.127 36 K HA -0.295 4.025 4.320 -0.000 0.000 0.208 36 K C 1.478 178.044 176.600 -0.057 0.000 1.047 36 K CA 2.262 58.512 56.287 -0.062 0.000 0.927 36 K CB -0.141 32.332 32.500 -0.045 0.000 0.716 36 K HN 0.609 nan 8.250 nan 0.000 0.450 37 N N 0.050 118.735 118.700 -0.025 0.000 2.002 37 N HA -0.252 4.488 4.740 -0.000 0.000 0.199 37 N C 1.625 177.127 175.510 -0.013 0.000 1.060 37 N CA 2.024 55.074 53.050 -0.000 0.000 0.867 37 N CB -0.900 37.593 38.487 0.009 0.000 1.069 37 N HN 0.153 nan 8.380 nan 0.000 0.430 38 L N 0.167 121.377 121.223 -0.021 0.000 2.079 38 L HA 0.017 4.357 4.340 -0.000 0.000 0.210 38 L C 2.470 179.294 176.870 -0.075 0.000 1.081 38 L CA 1.777 56.600 54.840 -0.028 0.000 0.752 38 L CB -1.515 40.531 42.059 -0.022 0.000 0.896 38 L HN 0.479 nan 8.230 nan 0.000 0.433 39 A N -0.531 122.222 122.820 -0.111 0.000 1.869 39 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 39 A C 2.479 179.895 177.584 -0.280 0.000 1.203 39 A CA 2.729 54.652 52.037 -0.189 0.000 0.638 39 A CB -1.364 17.512 19.000 -0.207 0.000 0.831 39 A HN 0.564 nan 8.150 nan 0.000 0.450 40 A N -0.253 122.386 122.820 -0.301 0.000 1.842 40 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 40 A C 2.176 179.422 177.584 -0.562 0.000 1.206 40 A CA 2.052 53.763 52.037 -0.543 0.000 0.630 40 A CB -0.777 18.190 19.000 -0.055 0.000 0.839 40 A HN 0.604 nan 8.150 nan 0.000 0.447 41 R N -0.579 119.901 120.500 -0.033 0.000 2.159 41 R HA -0.225 4.115 4.340 -0.000 0.000 0.249 41 R C 2.095 178.441 176.300 0.076 0.000 1.136 41 R CA 2.054 58.237 56.100 0.138 0.000 0.951 41 R CB -0.812 29.540 30.300 0.086 0.000 0.876 41 R HN 0.616 nan 8.270 nan 0.000 0.440 42 I N -0.195 120.368 120.570 -0.013 0.000 2.163 42 I HA -0.253 3.917 4.170 -0.000 0.000 0.240 42 I C 2.374 178.494 176.117 0.004 0.000 1.081 42 I CA 1.107 62.409 61.300 0.004 0.000 1.353 42 I CB -0.345 37.647 38.000 -0.012 0.000 1.054 42 I HN 0.074 nan 8.210 nan 0.000 0.407 43 F N 1.573 121.356 119.950 -0.277 0.000 2.085 43 F HA -0.369 4.158 4.527 -0.000 0.000 0.299 43 F C 2.314 178.056 175.800 -0.098 0.000 1.096 43 F CA 1.838 59.675 58.000 -0.272 0.000 1.227 43 F CB -0.688 37.960 39.000 -0.586 0.000 0.983 43 F HN 0.029 nan 8.300 nan 0.000 0.482 44 Y N 0.727 121.123 120.300 0.160 0.000 2.060 44 Y HA -0.306 4.244 4.550 -0.000 0.000 0.276 44 Y C 2.627 178.521 175.900 -0.011 0.000 1.127 44 Y CA 0.622 58.759 58.100 0.060 0.000 1.104 44 Y CB -0.881 37.659 38.460 0.134 0.000 0.983 44 Y HN 0.060 nan 8.280 nan 0.000 0.483 45 D N 0.607 121.119 120.400 0.187 0.000 2.200 45 D HA -0.328 4.312 4.640 -0.000 0.000 0.192 45 D C 2.092 178.427 176.300 0.058 0.000 1.008 45 D CA 1.632 55.692 54.000 0.101 0.000 0.872 45 D CB -0.860 39.985 40.800 0.075 0.000 0.923 45 D HN 0.439 nan 8.370 nan 0.000 0.447 46 A N 1.209 124.042 122.820 0.021 0.000 1.841 46 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 46 A C 2.714 180.276 177.584 -0.036 0.000 1.199 46 A CA 2.132 54.163 52.037 -0.010 0.000 0.621 46 A CB -1.196 17.785 19.000 -0.032 0.000 0.835 46 A HN 0.470 nan 8.150 nan 0.000 0.445 47 C N -0.222 119.006 119.300 -0.120 0.000 2.392 47 C HA -0.187 4.273 4.460 -0.000 0.000 0.276 47 C C 2.587 177.577 174.990 0.000 0.000 1.212 47 C CA 1.293 60.255 59.018 -0.093 0.000 1.791 47 C CB -1.412 26.278 27.740 -0.084 0.000 2.063 47 C HN 0.596 nan 8.230 nan 0.000 0.481 48 K N 0.584 121.001 120.400 0.028 0.000 2.026 48 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 48 K C 1.788 178.408 176.600 0.033 0.000 1.048 48 K CA 1.427 57.737 56.287 0.037 0.000 0.929 48 K CB -0.341 32.189 32.500 0.049 0.000 0.713 48 K HN 0.387 nan 8.250 nan 0.000 0.439 49 I N 1.612 122.205 120.570 0.037 0.000 2.151 49 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 49 I C 2.162 178.300 176.117 0.034 0.000 1.080 49 I CA 1.486 62.813 61.300 0.046 0.000 1.339 49 I CB -0.402 37.642 38.000 0.073 0.000 1.039 49 I HN 0.134 nan 8.210 nan 0.000 0.409 50 I N -0.328 120.258 120.570 0.028 0.000 2.039 50 I HA -0.362 3.808 4.170 -0.000 0.000 0.233 50 I C 2.644 178.775 176.117 0.023 0.000 1.040 50 I CA 1.411 62.726 61.300 0.024 0.000 1.308 50 I CB -0.864 37.149 38.000 0.022 0.000 1.035 50 I HN 0.293 nan 8.210 nan 0.000 0.392 51 Q N 0.577 120.393 119.800 0.026 0.000 2.065 51 Q HA -0.312 4.028 4.340 -0.000 0.000 0.213 51 Q C 1.931 177.942 176.000 0.019 0.000 1.012 51 Q CA 2.225 58.043 55.803 0.026 0.000 0.876 51 Q CB -0.700 28.055 28.738 0.028 0.000 0.954 51 Q HN 0.628 nan 8.270 nan 0.000 0.413 52 E N 0.613 120.825 120.200 0.019 0.000 2.086 52 E HA -0.130 4.220 4.350 -0.000 0.000 0.223 52 E C 1.812 178.419 176.600 0.011 0.000 0.881 52 E CA 0.158 56.567 56.400 0.015 0.000 1.137 52 E CB 0.093 29.804 29.700 0.018 0.000 0.985 52 E HN 0.026 nan 8.360 nan 0.000 0.559 53 K N -0.543 119.863 120.400 0.011 0.000 2.192 53 K HA -0.209 4.111 4.320 -0.000 0.000 0.214 53 K C 1.215 177.814 176.600 -0.002 0.000 1.046 53 K CA 1.813 58.101 56.287 0.002 0.000 0.937 53 K CB -0.697 31.805 32.500 0.003 0.000 0.734 53 K HN 0.298 nan 8.250 nan 0.000 0.473 54 T N -0.796 113.761 114.554 0.004 0.000 3.226 54 T HA 0.405 4.755 4.350 -0.000 0.000 0.378 54 T C 1.151 175.856 174.700 0.009 0.000 1.380 54 T CA 0.396 62.498 62.100 0.003 0.000 1.396 54 T CB 0.516 69.385 68.868 0.002 0.000 1.044 54 T HN 0.333 nan 8.240 nan 0.000 0.586 55 G N 3.527 112.332 108.800 0.008 0.000 2.960 55 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.269 55 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.269 55 G C 0.679 175.589 174.900 0.017 0.000 1.073 55 G CA 1.368 46.475 45.100 0.011 0.000 0.743 55 G HN 0.833 nan 8.290 nan 0.000 0.661 56 Q N 1.238 121.048 119.800 0.017 0.000 2.475 56 Q HA -0.051 4.289 4.340 -0.000 0.000 0.375 56 Q C -0.002 176.019 176.000 0.035 0.000 1.282 56 Q CA 0.832 56.649 55.803 0.024 0.000 1.078 56 Q CB 0.046 28.798 28.738 0.022 0.000 1.227 56 Q HN 0.687 nan 8.270 nan 0.000 0.444 57 E N 3.264 123.491 120.200 0.046 0.000 2.229 57 E HA 0.083 4.433 4.350 -0.000 0.000 0.283 57 E C -1.468 175.181 176.600 0.082 0.000 1.030 57 E CA -1.952 54.488 56.400 0.066 0.000 0.836 57 E CB 0.724 30.468 29.700 0.074 0.000 1.068 57 E HN 0.354 nan 8.360 nan 0.000 0.401 58 P HA -0.244 nan 4.420 nan 0.000 0.218 58 P C 1.373 178.716 177.300 0.072 0.000 1.150 58 P CA 0.905 64.035 63.100 0.051 0.000 0.841 58 P CB 0.201 31.901 31.700 0.000 0.000 0.784 59 L N 0.546 121.858 121.223 0.149 0.000 1.955 59 L HA -0.140 4.200 4.340 -0.000 0.000 0.213 59 L C 2.479 179.441 176.870 0.154 0.000 1.072 59 L CA 2.124 57.069 54.840 0.175 0.000 0.755 59 L CB -1.457 40.760 42.059 0.265 0.000 0.888 59 L HN -0.201 nan 8.230 nan 0.000 0.432 60 K N -1.021 119.452 120.400 0.122 0.000 2.063 60 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 60 K C 1.816 178.471 176.600 0.091 0.000 1.048 60 K CA 1.921 58.265 56.287 0.094 0.000 0.928 60 K CB -0.139 32.401 32.500 0.068 0.000 0.713 60 K HN 0.362 nan 8.250 nan 0.000 0.442 61 V N 0.792 120.762 119.914 0.093 0.000 2.220 61 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 61 V C 2.074 178.236 176.094 0.112 0.000 1.049 61 V CA 2.002 64.350 62.300 0.080 0.000 1.003 61 V CB -0.781 31.084 31.823 0.070 0.000 0.634 61 V HN 0.260 nan 8.190 nan 0.000 0.444 62 F N 1.286 121.213 119.950 -0.038 0.000 2.063 62 F HA -0.249 4.278 4.527 -0.000 0.000 0.298 62 F C 2.490 178.271 175.800 -0.031 0.000 1.109 62 F CA 2.029 60.000 58.000 -0.049 0.000 1.212 62 F CB -0.325 38.660 39.000 -0.025 0.000 0.973 62 F HN 0.007 nan 8.300 nan 0.000 0.480 63 K N -0.085 120.445 120.400 0.216 0.000 2.032 63 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 63 K C 2.022 178.632 176.600 0.018 0.000 1.048 63 K CA 1.571 57.920 56.287 0.103 0.000 0.927 63 K CB -0.993 31.577 32.500 0.117 0.000 0.712 63 K HN 0.321 nan 8.250 nan 0.000 0.441 64 Q N 0.671 120.482 119.800 0.018 0.000 2.061 64 Q HA -0.074 4.266 4.340 -0.000 0.000 0.204 64 Q C 1.941 177.904 176.000 -0.062 0.000 0.984 64 Q CA 2.203 57.997 55.803 -0.015 0.000 0.846 64 Q CB -0.498 28.238 28.738 -0.004 0.000 0.902 64 Q HN 0.304 nan 8.270 nan 0.000 0.421 65 A N -0.758 122.002 122.820 -0.100 0.000 1.902 65 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 65 A C 2.295 179.761 177.584 -0.197 0.000 1.181 65 A CA 1.648 53.585 52.037 -0.166 0.000 0.623 65 A CB -0.880 17.984 19.000 -0.227 0.000 0.818 65 A HN 0.273 nan 8.150 nan 0.000 0.443 66 V N 0.251 120.035 119.914 -0.217 0.000 2.255 66 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 66 V C 2.647 178.683 176.094 -0.096 0.000 1.051 66 V CA 2.540 64.731 62.300 -0.181 0.000 1.018 66 V CB -0.809 30.926 31.823 -0.147 0.000 0.641 66 V HN 0.753 nan 8.190 nan 0.000 0.445 67 E N 1.262 121.422 120.200 -0.066 0.000 2.033 67 E HA -0.245 4.105 4.350 -0.000 0.000 0.199 67 E C 1.988 178.557 176.600 -0.052 0.000 1.011 67 E CA 2.208 58.584 56.400 -0.040 0.000 0.815 67 E CB -0.577 29.108 29.700 -0.025 0.000 0.755 67 E HN 0.631 nan 8.360 nan 0.000 0.451 68 N N -0.235 118.421 118.700 -0.074 0.000 2.058 68 N HA -0.136 4.604 4.740 -0.000 0.000 0.191 68 N C 1.951 177.389 175.510 -0.119 0.000 1.037 68 N CA 1.863 54.859 53.050 -0.089 0.000 0.848 68 N CB -0.329 38.098 38.487 -0.101 0.000 1.021 68 N HN 0.126 nan 8.380 nan 0.000 0.422 69 V N 1.614 121.436 119.914 -0.153 0.000 2.548 69 V HA -0.089 4.031 4.120 -0.000 0.000 0.249 69 V C 0.702 176.744 176.094 -0.086 0.000 1.055 69 V CA 0.793 62.967 62.300 -0.210 0.000 1.065 69 V CB -0.293 31.374 31.823 -0.260 0.000 0.681 69 V HN 0.253 nan 8.190 nan 0.000 0.462 70 K N 2.378 122.773 120.400 -0.009 0.000 2.437 70 K HA 0.030 4.350 4.320 -0.000 0.000 0.277 70 K C -1.881 174.784 176.600 0.109 0.000 1.073 70 K CA -0.760 55.576 56.287 0.082 0.000 1.105 70 K CB 0.094 32.618 32.500 0.039 0.000 0.881 70 K HN 0.275 nan 8.250 nan 0.000 0.475 71 P HA -0.134 nan 4.420 nan 0.000 0.304 71 P C -0.056 177.305 177.300 0.101 0.000 1.332 71 P CA 0.740 63.969 63.100 0.215 0.000 0.807 71 P CB 0.461 32.340 31.700 0.298 0.000 1.545 72 R N -2.758 117.790 120.500 0.079 0.000 4.485 72 R HA 0.385 4.725 4.340 -0.000 0.000 0.062 72 R C 0.552 176.869 176.300 0.027 0.000 0.733 72 R CA -0.351 55.775 56.100 0.043 0.000 1.826 72 R CB 0.310 30.627 30.300 0.030 0.000 1.459 72 R HN 0.324 nan 8.270 nan 0.000 0.422 73 M N 1.794 121.404 119.600 0.018 0.000 2.327 73 M HA 0.447 4.926 4.480 -0.000 0.000 0.298 73 M C -1.645 174.642 176.300 -0.021 0.000 1.065 73 M CA -0.456 54.839 55.300 -0.008 0.000 0.916 73 M CB 2.447 35.038 32.600 -0.015 0.000 1.630 73 M HN 0.342 nan 8.290 nan 0.000 0.442 74 E N 3.533 123.699 120.200 -0.058 0.000 2.446 74 E HA 0.695 5.045 4.350 -0.000 0.000 0.269 74 E C -2.069 174.423 176.600 -0.180 0.000 0.977 74 E CA -0.593 55.759 56.400 -0.079 0.000 0.854 74 E CB 2.411 32.082 29.700 -0.048 0.000 1.545 74 E HN 0.527 nan 8.360 nan 0.000 0.448 75 V N 0.767 120.566 119.914 -0.191 0.000 2.876 75 V HA 0.661 4.781 4.120 -0.000 0.000 0.312 75 V C -0.445 175.485 176.094 -0.273 0.000 1.085 75 V CA -0.651 61.451 62.300 -0.330 0.000 0.945 75 V CB 2.045 33.723 31.823 -0.241 0.000 1.017 75 V HN 0.660 nan 8.190 nan 0.000 0.428 76 R N 0.862 121.091 120.500 -0.451 0.000 2.831 76 R HA 0.759 5.099 4.340 -0.000 0.000 0.266 76 R C -1.153 175.304 176.300 0.262 0.000 1.051 76 R CA -0.651 55.488 56.100 0.065 0.000 0.943 76 R CB 2.133 32.770 30.300 0.562 0.000 1.228 76 R HN 0.692 nan 8.270 nan 0.000 0.467 77 S N 0.337 116.350 115.700 0.521 0.000 2.549 77 S HA 0.593 5.063 4.470 -0.000 0.000 0.297 77 S C -0.875 174.018 174.600 0.489 0.000 1.115 77 S CA -0.702 57.791 58.200 0.489 0.000 1.059 77 S CB 1.609 64.927 63.200 0.198 0.000 1.046 77 S HN 0.415 nan 8.310 nan 0.000 0.506 78 R N 1.331 122.046 120.500 0.360 0.000 2.778 78 R HA 0.471 4.811 4.340 -0.000 0.000 0.277 78 R C -1.202 174.989 176.300 -0.181 0.000 0.977 78 R CA -0.669 55.350 56.100 -0.134 0.000 0.950 78 R CB 0.700 30.814 30.300 -0.310 0.000 1.165 78 R HN 0.398 nan 8.270 nan 0.000 0.474 79 R N 3.195 123.560 120.500 -0.225 0.000 2.198 79 R HA 0.416 4.756 4.340 -0.000 0.000 0.339 79 R C -0.547 175.594 176.300 -0.265 0.000 1.020 79 R CA -0.297 55.675 56.100 -0.213 0.000 0.864 79 R CB 0.880 31.089 30.300 -0.151 0.000 1.105 79 R HN 0.600 nan 8.270 nan 0.000 0.463 80 V N 0.584 120.291 119.914 -0.345 0.000 5.812 80 V HA 0.267 4.387 4.120 -0.000 0.000 0.082 80 V C 0.933 176.863 176.094 -0.274 0.000 0.847 80 V CA 0.019 62.124 62.300 -0.325 0.000 1.309 80 V CB -0.385 31.182 31.823 -0.426 0.000 2.393 80 V HN 0.755 nan 8.190 nan 0.000 0.406 81 G N 1.163 109.773 108.800 -0.318 0.000 2.729 81 G HA2 0.367 4.327 3.960 -0.000 0.000 0.275 81 G HA3 0.367 4.327 3.960 -0.000 0.000 0.275 81 G C 0.982 175.820 174.900 -0.102 0.000 0.677 81 G CA 0.643 45.645 45.100 -0.163 0.000 2.102 81 G HN 1.655 nan 8.290 nan 0.000 0.567 82 G N -0.580 108.164 108.800 -0.094 0.000 2.372 82 G HA2 0.304 4.264 3.960 -0.000 0.000 0.290 82 G HA3 0.304 4.264 3.960 -0.000 0.000 0.290 82 G C 0.445 175.337 174.900 -0.015 0.000 0.965 82 G CA 0.791 45.864 45.100 -0.045 0.000 1.263 82 G HN 2.134 nan 8.290 nan 0.000 0.498 83 A N 0.217 122.994 122.820 -0.072 0.000 2.395 83 A HA 0.665 4.985 4.320 -0.000 0.000 0.296 83 A C -0.755 176.760 177.584 -0.115 0.000 0.983 83 A CA -0.052 51.993 52.037 0.013 0.000 0.581 83 A CB 0.212 19.400 19.000 0.313 0.000 1.426 83 A HN 1.811 nan 8.150 nan 0.000 0.503 84 N N 0.392 119.124 118.700 0.053 0.000 2.314 84 N HA 0.621 5.361 4.740 -0.000 0.000 0.294 84 N C -1.411 174.287 175.510 0.314 0.000 1.029 84 N CA -0.292 52.777 53.050 0.031 0.000 0.845 84 N CB 1.341 39.855 38.487 0.045 0.000 1.321 84 N HN 0.690 nan 8.380 nan 0.000 0.481 85 Y N -0.293 119.925 120.300 -0.137 0.000 2.485 85 Y HA 0.262 4.812 4.550 -0.000 0.000 0.345 85 Y C 0.157 175.965 175.900 -0.152 0.000 0.998 85 Y CA -1.361 56.532 58.100 -0.345 0.000 1.059 85 Y CB 2.209 40.358 38.460 -0.520 0.000 1.234 85 Y HN 0.217 nan 8.280 nan 0.000 0.461 86 Q N 2.798 122.540 119.800 -0.097 0.000 2.369 86 Q HA 0.248 4.588 4.340 -0.000 0.000 0.247 86 Q C -0.774 175.208 176.000 -0.028 0.000 1.083 86 Q CA -0.229 55.553 55.803 -0.035 0.000 0.905 86 Q CB 1.171 29.910 28.738 0.002 0.000 1.305 86 Q HN 0.335 nan 8.270 nan 0.000 0.465 87 V N 5.959 125.707 119.914 -0.276 0.000 2.555 87 V HA 0.468 4.588 4.120 -0.000 0.000 0.302 87 V C -2.093 173.550 176.094 -0.752 0.000 1.038 87 V CA -1.804 60.305 62.300 -0.318 0.000 0.887 87 V CB 2.277 34.105 31.823 0.009 0.000 0.991 87 V HN 0.589 nan 8.190 nan 0.000 0.434 88 P HA 0.606 nan 4.420 nan 0.000 0.283 88 P C -1.333 175.777 177.300 -0.316 0.000 1.271 88 P CA -0.497 62.373 63.100 -0.383 0.000 0.841 88 P CB 1.923 33.510 31.700 -0.188 0.000 1.122 89 M N -1.617 117.835 119.600 -0.246 0.000 2.895 89 M HA 0.394 4.874 4.480 -0.000 0.000 0.271 89 M C 0.047 176.322 176.300 -0.041 0.000 1.174 89 M CA -0.876 54.382 55.300 -0.071 0.000 0.816 89 M CB -0.276 32.352 32.600 0.047 0.000 1.647 89 M HN 0.050 nan 8.290 nan 0.000 0.506 90 E N 1.453 121.663 120.200 0.017 0.000 3.684 90 E HA -0.021 4.329 4.350 -0.000 0.000 0.491 90 E C 0.862 177.469 176.600 0.011 0.000 0.799 90 E CA 1.819 58.231 56.400 0.020 0.000 3.179 90 E CB -0.561 29.163 29.700 0.041 0.000 0.772 90 E HN 0.669 nan 8.360 nan 0.000 0.429 91 V N -1.802 118.129 119.914 0.027 0.000 4.472 91 V HA -0.035 4.085 4.120 -0.000 0.000 0.397 91 V C -0.671 175.442 176.094 0.031 0.000 1.823 91 V CA 0.533 62.847 62.300 0.023 0.000 1.781 91 V CB 0.075 31.917 31.823 0.032 0.000 1.044 91 V HN 0.463 nan 8.190 nan 0.000 0.401 92 S N 2.112 117.836 115.700 0.039 0.000 3.716 92 S HA -0.124 4.346 4.470 -0.000 0.000 0.846 92 S C -1.079 173.542 174.600 0.034 0.000 1.122 92 S CA 0.684 58.908 58.200 0.039 0.000 1.110 92 S CB 0.379 63.605 63.200 0.044 0.000 1.363 92 S HN 0.486 nan 8.310 nan 0.000 0.313 93 P HA -0.290 nan 4.420 nan 0.000 0.207 93 P C 1.504 178.823 177.300 0.031 0.000 0.954 93 P CA 1.861 64.981 63.100 0.033 0.000 0.990 93 P CB -0.159 31.560 31.700 0.031 0.000 0.721 94 R N 0.647 121.164 120.500 0.029 0.000 2.261 94 R HA -0.270 4.070 4.340 -0.000 0.000 0.252 94 R C 2.523 178.836 176.300 0.023 0.000 1.116 94 R CA 2.902 59.017 56.100 0.026 0.000 0.942 94 R CB -1.632 28.682 30.300 0.023 0.000 0.932 94 R HN 0.139 nan 8.270 nan 0.000 0.441 95 R N -0.063 120.447 120.500 0.017 0.000 2.070 95 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 95 R C 2.446 178.751 176.300 0.009 0.000 1.138 95 R CA 2.159 58.260 56.100 0.002 0.000 0.936 95 R CB -0.705 29.592 30.300 -0.006 0.000 0.839 95 R HN 0.585 nan 8.270 nan 0.000 0.429 96 Q N 0.031 119.847 119.800 0.027 0.000 2.165 96 Q HA -0.387 3.953 4.340 -0.000 0.000 0.215 96 Q C 2.076 178.118 176.000 0.070 0.000 1.010 96 Q CA 2.665 58.503 55.803 0.058 0.000 0.896 96 Q CB -0.157 28.614 28.738 0.056 0.000 0.956 96 Q HN 0.611 nan 8.270 nan 0.000 0.413 97 Q N -0.668 119.161 119.800 0.048 0.000 1.890 97 Q HA -0.173 4.167 4.340 -0.000 0.000 0.208 97 Q C 2.041 178.071 176.000 0.050 0.000 0.982 97 Q CA 2.105 57.936 55.803 0.047 0.000 0.856 97 Q CB -0.321 28.441 28.738 0.041 0.000 0.915 97 Q HN 0.351 nan 8.270 nan 0.000 0.427 98 S N 0.623 116.344 115.700 0.036 0.000 2.425 98 S HA -0.263 4.207 4.470 -0.000 0.000 0.256 98 S C 1.832 176.453 174.600 0.036 0.000 1.101 98 S CA 1.980 60.199 58.200 0.031 0.000 1.188 98 S CB -0.651 62.553 63.200 0.007 0.000 1.085 98 S HN 0.434 nan 8.310 nan 0.000 0.439 99 L N 0.316 121.541 121.223 0.003 0.000 2.209 99 L HA 0.037 4.377 4.340 -0.000 0.000 0.207 99 L C 2.678 179.682 176.870 0.222 0.000 1.094 99 L CA 0.711 55.534 54.840 -0.029 0.000 0.790 99 L CB -0.616 41.263 42.059 -0.301 0.000 0.932 99 L HN 0.370 nan 8.230 nan 0.000 0.447 100 A N 0.471 123.476 122.820 0.308 0.000 1.883 100 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 100 A C 2.235 179.959 177.584 0.232 0.000 1.186 100 A CA 1.754 54.063 52.037 0.452 0.000 0.624 100 A CB -0.762 18.360 19.000 0.203 0.000 0.822 100 A HN 0.391 nan 8.150 nan 0.000 0.444 101 L N -0.648 120.638 121.223 0.105 0.000 1.932 101 L HA -0.251 4.089 4.340 -0.000 0.000 0.217 101 L C 2.758 179.688 176.870 0.099 0.000 1.077 101 L CA 2.367 57.222 54.840 0.025 0.000 0.765 101 L CB -0.494 41.599 42.059 0.056 0.000 0.888 101 L HN 0.571 nan 8.230 nan 0.000 0.433 102 R N -0.593 119.995 120.500 0.146 0.000 2.136 102 R HA -0.307 4.033 4.340 -0.000 0.000 0.242 102 R C 2.197 178.624 176.300 0.211 0.000 1.131 102 R CA 2.615 58.810 56.100 0.159 0.000 0.937 102 R CB -0.958 29.403 30.300 0.101 0.000 0.863 102 R HN 0.605 nan 8.270 nan 0.000 0.435 103 W N 1.291 122.584 121.300 -0.011 0.000 2.278 103 W HA -0.309 4.351 4.660 -0.000 0.000 0.339 103 W C 2.191 178.689 176.519 -0.036 0.000 1.348 103 W CA 1.998 59.329 57.345 -0.023 0.000 1.289 103 W CB -1.132 28.306 29.460 -0.037 0.000 1.124 103 W HN 0.234 nan 8.180 nan 0.000 0.469 104 L N -0.526 120.757 121.223 0.100 0.000 1.997 104 L HA -0.321 4.019 4.340 -0.000 0.000 0.216 104 L C 2.319 179.176 176.870 -0.021 0.000 1.074 104 L CA 2.079 56.871 54.840 -0.080 0.000 0.763 104 L CB -1.859 40.066 42.059 -0.223 0.000 0.890 104 L HN -0.147 nan 8.230 nan 0.000 0.434 105 V N -0.415 119.538 119.914 0.064 0.000 2.250 105 V HA -0.374 3.746 4.120 -0.000 0.000 0.253 105 V C 2.549 178.716 176.094 0.121 0.000 1.065 105 V CA 2.166 64.582 62.300 0.192 0.000 1.039 105 V CB -0.683 31.317 31.823 0.295 0.000 0.647 105 V HN 0.422 nan 8.190 nan 0.000 0.446 106 Q N -0.074 119.796 119.800 0.115 0.000 1.975 106 Q HA -0.169 4.171 4.340 -0.000 0.000 0.205 106 Q C 2.363 178.398 176.000 0.058 0.000 0.990 106 Q CA 2.384 58.244 55.803 0.096 0.000 0.845 106 Q CB -1.013 27.804 28.738 0.133 0.000 0.913 106 Q HN 0.632 nan 8.270 nan 0.000 0.420 107 A N 0.300 123.141 122.820 0.035 0.000 1.958 107 A HA -0.250 4.070 4.320 -0.000 0.000 0.221 107 A C 2.167 179.744 177.584 -0.012 0.000 1.178 107 A CA 2.246 54.276 52.037 -0.011 0.000 0.642 107 A CB -1.235 17.717 19.000 -0.080 0.000 0.816 107 A HN 0.465 nan 8.150 nan 0.000 0.453 108 A N 0.465 123.281 122.820 -0.006 0.000 1.829 108 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 108 A C 1.912 179.499 177.584 0.006 0.000 1.207 108 A CA 1.661 53.696 52.037 -0.003 0.000 0.622 108 A CB -0.986 18.028 19.000 0.024 0.000 0.846 108 A HN 0.650 nan 8.150 nan 0.000 0.447 109 N N -0.155 118.563 118.700 0.030 0.000 2.111 109 N HA -0.265 4.475 4.740 -0.000 0.000 0.197 109 N C 1.841 177.358 175.510 0.010 0.000 1.011 109 N CA 1.845 54.910 53.050 0.024 0.000 0.880 109 N CB -0.420 38.089 38.487 0.037 0.000 1.031 109 N HN 0.549 nan 8.380 nan 0.000 0.444 110 Q N 1.194 121.002 119.800 0.013 0.000 1.985 110 Q HA -0.060 4.280 4.340 -0.000 0.000 0.207 110 Q C 0.954 176.954 176.000 -0.001 0.000 0.996 110 Q CA 1.044 56.853 55.803 0.009 0.000 0.851 110 Q CB -0.508 28.236 28.738 0.011 0.000 0.921 110 Q HN 0.434 nan 8.270 nan 0.000 0.418 111 R N 0.760 121.255 120.500 -0.008 0.000 3.010 111 R HA -0.163 4.177 4.340 -0.000 0.000 0.290 111 R C -1.483 174.810 176.300 -0.011 0.000 0.947 111 R CA 0.295 56.389 56.100 -0.011 0.000 1.164 111 R CB -0.915 29.369 30.300 -0.028 0.000 1.119 111 R HN 0.260 nan 8.270 nan 0.000 0.482 112 P HA -0.052 nan 4.420 nan 0.000 0.310 112 P C -0.318 176.974 177.300 -0.013 0.000 1.399 112 P CA 0.244 63.351 63.100 0.011 0.000 0.849 112 P CB -0.203 31.527 31.700 0.051 0.000 2.098 113 E N 0.259 120.474 120.200 0.026 0.000 3.708 113 E HA -0.294 4.056 4.350 -0.000 0.000 0.258 113 E C 0.442 177.044 176.600 0.003 0.000 1.518 113 E CA 1.386 57.802 56.400 0.026 0.000 2.318 113 E CB -1.440 28.234 29.700 -0.044 0.000 2.071 113 E HN 0.476 nan 8.360 nan 0.000 0.451 114 R N -0.541 119.957 120.500 -0.004 0.000 2.646 114 R HA 0.260 4.600 4.340 -0.000 0.000 0.226 114 R C 0.439 176.734 176.300 -0.008 0.000 0.928 114 R CA -0.084 56.015 56.100 -0.001 0.000 1.010 114 R CB 0.733 31.041 30.300 0.012 0.000 1.516 114 R HN 0.297 nan 8.270 nan 0.000 0.621 115 R N 0.652 121.143 120.500 -0.015 0.000 2.407 115 R HA 0.435 4.775 4.340 -0.000 0.000 0.303 115 R C 0.649 176.928 176.300 -0.034 0.000 0.981 115 R CA 0.023 56.115 56.100 -0.013 0.000 0.905 115 R CB 1.457 31.758 30.300 0.003 0.000 1.099 115 R HN 0.054 nan 8.270 nan 0.000 0.459 116 A N 2.671 125.480 122.820 -0.017 0.000 1.908 116 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 116 A C 2.084 179.661 177.584 -0.011 0.000 1.181 116 A CA 2.085 54.114 52.037 -0.014 0.000 0.627 116 A CB -0.555 18.446 19.000 0.002 0.000 0.818 116 A HN 0.840 nan 8.150 nan 0.000 0.445 117 A N -0.542 122.278 122.820 -0.001 0.000 1.930 117 A HA 0.045 4.365 4.320 -0.000 0.000 0.217 117 A C 2.206 179.780 177.584 -0.017 0.000 1.175 117 A CA 1.634 53.678 52.037 0.010 0.000 0.627 117 A CB -0.930 18.086 19.000 0.027 0.000 0.815 117 A HN 0.405 nan 8.150 nan 0.000 0.443 118 V N -0.014 119.872 119.914 -0.046 0.000 2.252 118 V HA -0.332 3.788 4.120 -0.000 0.000 0.249 118 V C 2.600 178.465 176.094 -0.383 0.000 1.056 118 V CA 2.506 64.740 62.300 -0.111 0.000 1.022 118 V CB -0.871 30.895 31.823 -0.093 0.000 0.641 118 V HN 0.610 nan 8.190 nan 0.000 0.445 119 R N -0.253 120.058 120.500 -0.314 0.000 2.082 119 R HA -0.160 4.180 4.340 -0.000 0.000 0.234 119 R C 2.297 178.519 176.300 -0.130 0.000 1.136 119 R CA 2.222 58.155 56.100 -0.279 0.000 0.935 119 R CB -0.447 29.776 30.300 -0.128 0.000 0.842 119 R HN 0.489 nan 8.270 nan 0.000 0.430 120 I N 0.587 121.148 120.570 -0.016 0.000 2.185 120 I HA -0.343 3.827 4.170 -0.000 0.000 0.246 120 I C 2.448 178.582 176.117 0.028 0.000 1.088 120 I CA 1.286 62.629 61.300 0.071 0.000 1.347 120 I CB -0.654 37.462 38.000 0.193 0.000 1.041 120 I HN 0.347 nan 8.210 nan 0.000 0.415 121 A N 1.044 123.877 122.820 0.021 0.000 1.848 121 A HA -0.262 4.058 4.320 -0.000 0.000 0.211 121 A C 2.090 179.757 177.584 0.138 0.000 1.225 121 A CA 1.990 54.076 52.037 0.082 0.000 0.637 121 A CB -1.556 17.533 19.000 0.149 0.000 0.867 121 A HN 0.483 nan 8.150 nan 0.000 0.463 122 H N -0.997 118.069 119.070 -0.006 0.000 2.297 122 H HA -0.276 4.280 4.556 -0.000 0.000 0.289 122 H C 2.175 177.486 175.328 -0.029 0.000 1.105 122 H CA 1.625 57.663 56.048 -0.015 0.000 1.219 122 H CB -0.166 29.589 29.762 -0.012 0.000 1.351 122 H HN 0.672 nan 8.280 nan 0.000 0.481 123 E N 1.335 121.588 120.200 0.088 0.000 2.019 123 E HA -0.204 4.146 4.350 -0.000 0.000 0.208 123 E C 2.326 178.905 176.600 -0.035 0.000 1.030 123 E CA 1.337 57.736 56.400 -0.001 0.000 0.856 123 E CB -0.606 29.070 29.700 -0.039 0.000 0.781 123 E HN 0.391 nan 8.360 nan 0.000 0.471 124 L N -0.400 120.791 121.223 -0.052 0.000 2.103 124 L HA -0.296 4.044 4.340 -0.000 0.000 0.215 124 L C 2.374 179.215 176.870 -0.049 0.000 1.080 124 L CA 1.473 56.263 54.840 -0.084 0.000 0.764 124 L CB -0.260 41.764 42.059 -0.058 0.000 0.890 124 L HN 0.385 nan 8.230 nan 0.000 0.435 125 M N -0.881 118.714 119.600 -0.008 0.000 2.084 125 M HA -0.248 4.232 4.480 -0.000 0.000 0.259 125 M C 1.931 178.215 176.300 -0.026 0.000 1.072 125 M CA 1.902 57.199 55.300 -0.006 0.000 1.107 125 M CB -1.521 31.086 32.600 0.011 0.000 1.299 125 M HN 0.192 nan 8.290 nan 0.000 0.413 126 D N 0.813 121.200 120.400 -0.023 0.000 2.149 126 D HA -0.122 4.518 4.640 -0.000 0.000 0.194 126 D C 1.998 178.259 176.300 -0.064 0.000 1.001 126 D CA 1.885 55.862 54.000 -0.038 0.000 0.849 126 D CB -0.292 40.490 40.800 -0.031 0.000 0.939 126 D HN 0.419 nan 8.370 nan 0.000 0.449 127 A N 0.956 123.726 122.820 -0.085 0.000 1.825 127 A HA 0.016 4.336 4.320 -0.000 0.000 0.214 127 A C 2.343 179.868 177.584 -0.100 0.000 1.206 127 A CA 2.394 54.360 52.037 -0.117 0.000 0.609 127 A CB -1.241 17.663 19.000 -0.159 0.000 0.851 127 A HN 0.220 nan 8.150 nan 0.000 0.445 128 A N -0.391 122.377 122.820 -0.088 0.000 1.927 128 A HA -0.288 4.032 4.320 -0.000 0.000 0.220 128 A C 2.103 179.658 177.584 -0.049 0.000 1.185 128 A CA 2.272 54.270 52.037 -0.064 0.000 0.639 128 A CB -0.634 18.343 19.000 -0.040 0.000 0.820 128 A HN 0.685 nan 8.150 nan 0.000 0.451 129 E N -0.580 119.593 120.200 -0.045 0.000 2.006 129 E HA 0.042 4.392 4.350 -0.000 0.000 0.192 129 E C 1.062 177.635 176.600 -0.045 0.000 0.993 129 E CA 1.586 57.963 56.400 -0.038 0.000 0.808 129 E CB -0.276 29.404 29.700 -0.034 0.000 0.764 129 E HN 0.934 nan 8.360 nan 0.000 0.449 130 G N 1.440 110.206 108.800 -0.057 0.000 2.465 130 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.230 130 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.230 130 G C -0.712 174.150 174.900 -0.063 0.000 1.324 130 G CA 0.006 45.067 45.100 -0.064 0.000 0.878 130 G HN 0.343 nan 8.290 nan 0.000 0.497 131 K N -0.438 119.921 120.400 -0.068 0.000 2.571 131 K HA 0.797 5.117 4.320 -0.000 0.000 0.252 131 K C 0.042 176.601 176.600 -0.068 0.000 0.956 131 K CA -0.456 55.794 56.287 -0.061 0.000 0.822 131 K CB 2.243 34.716 32.500 -0.045 0.000 1.286 131 K HN 1.818 nan 8.250 nan 0.000 0.439 132 G N 1.037 109.794 108.800 -0.072 0.000 2.343 132 G HA2 0.125 4.085 3.960 -0.000 0.000 0.465 132 G HA3 0.125 4.085 3.960 -0.000 0.000 0.465 132 G C 0.505 175.345 174.900 -0.099 0.000 1.282 132 G CA -0.235 44.821 45.100 -0.074 0.000 0.996 132 G HN 0.792 nan 8.290 nan 0.000 0.521 133 G N 0.147 108.895 108.800 -0.087 0.000 2.553 133 G HA2 0.190 4.150 3.960 -0.000 0.000 0.218 133 G HA3 0.190 4.150 3.960 -0.000 0.000 0.218 133 G C 2.091 176.884 174.900 -0.179 0.000 1.195 133 G CA 3.562 48.602 45.100 -0.100 0.000 0.779 133 G HN 2.053 nan 8.290 nan 0.000 0.577 134 A N 0.092 122.783 122.820 -0.214 0.000 1.952 134 A HA -0.012 4.308 4.320 -0.000 0.000 0.206 134 A C 2.537 179.843 177.584 -0.464 0.000 1.213 134 A CA 2.598 54.421 52.037 -0.358 0.000 0.690 134 A CB -1.215 17.610 19.000 -0.292 0.000 0.854 134 A HN 0.591 nan 8.150 nan 0.000 0.485 135 V N 1.083 120.783 119.914 -0.357 0.000 2.311 135 V HA -0.374 3.746 4.120 -0.000 0.000 0.259 135 V C 2.687 178.599 176.094 -0.304 0.000 1.086 135 V CA 2.713 64.818 62.300 -0.324 0.000 1.078 135 V CB -0.915 30.786 31.823 -0.203 0.000 0.668 135 V HN 0.655 nan 8.190 nan 0.000 0.452 136 K N 0.703 120.962 120.400 -0.235 0.000 1.977 136 K HA -0.233 4.087 4.320 -0.000 0.000 0.218 136 K C 2.179 178.669 176.600 -0.182 0.000 1.051 136 K CA 2.120 58.306 56.287 -0.168 0.000 0.953 136 K CB -0.483 31.946 32.500 -0.118 0.000 0.727 136 K HN 0.485 nan 8.250 nan 0.000 0.445 137 K N 0.970 121.238 120.400 -0.221 0.000 2.228 137 K HA -0.204 4.116 4.320 -0.000 0.000 0.205 137 K C 2.228 178.738 176.600 -0.150 0.000 1.045 137 K CA 1.484 57.696 56.287 -0.125 0.000 0.931 137 K CB -0.116 32.333 32.500 -0.085 0.000 0.727 137 K HN 0.235 nan 8.250 nan 0.000 0.458 138 K N 1.629 121.689 120.400 -0.567 0.000 1.963 138 K HA -0.227 4.093 4.320 -0.000 0.000 0.216 138 K C 1.745 178.307 176.600 -0.063 0.000 1.045 138 K CA 1.926 57.903 56.287 -0.518 0.000 0.954 138 K CB -0.034 32.082 32.500 -0.640 0.000 0.732 138 K HN -0.110 nan 8.250 nan 0.000 0.442 139 E N 1.430 121.572 120.200 -0.097 0.000 2.164 139 E HA -0.235 4.115 4.350 -0.000 0.000 0.206 139 E C 1.519 178.127 176.600 0.013 0.000 1.032 139 E CA 2.029 58.410 56.400 -0.031 0.000 0.832 139 E CB -0.559 29.114 29.700 -0.046 0.000 0.742 139 E HN 0.444 nan 8.360 nan 0.000 0.460 140 D N -0.442 119.968 120.400 0.015 0.000 2.251 140 D HA -0.166 4.474 4.640 -0.000 0.000 0.215 140 D C 2.031 178.388 176.300 0.096 0.000 1.047 140 D CA 1.754 55.785 54.000 0.051 0.000 0.920 140 D CB -0.780 40.056 40.800 0.059 0.000 1.186 140 D HN 0.008 nan 8.370 nan 0.000 0.482 141 V N 1.035 121.060 119.914 0.185 0.000 2.418 141 V HA -0.322 3.798 4.120 -0.000 0.000 0.258 141 V C 2.050 178.208 176.094 0.107 0.000 1.088 141 V CA 1.949 64.349 62.300 0.167 0.000 1.091 141 V CB -0.711 31.267 31.823 0.257 0.000 0.669 141 V HN 0.245 nan 8.190 nan 0.000 0.461 142 E N 0.689 120.961 120.200 0.119 0.000 1.964 142 E HA -0.269 4.081 4.350 -0.000 0.000 0.209 142 E C 2.219 178.834 176.600 0.025 0.000 0.988 142 E CA 1.824 58.264 56.400 0.066 0.000 0.875 142 E CB -0.311 29.421 29.700 0.053 0.000 0.813 142 E HN 0.644 nan 8.360 nan 0.000 0.533 143 R N 0.846 121.355 120.500 0.015 0.000 2.193 143 R HA -0.072 4.268 4.340 -0.000 0.000 0.229 143 R C 2.109 178.409 176.300 0.000 0.000 1.110 143 R CA 1.131 57.231 56.100 0.000 0.000 0.988 143 R CB -0.679 29.619 30.300 -0.004 0.000 0.871 143 R HN 0.261 nan 8.270 nan 0.000 0.458 144 M N 1.031 120.639 119.600 0.013 0.000 2.082 144 M HA -0.052 4.428 4.480 -0.000 0.000 0.258 144 M C 1.221 177.520 176.300 -0.001 0.000 1.071 144 M CA 1.778 57.085 55.300 0.013 0.000 1.103 144 M CB -0.823 31.796 32.600 0.031 0.000 1.307 144 M HN 0.352 nan 8.290 nan 0.000 0.409 145 A N 0.397 123.211 122.820 -0.010 0.000 2.327 145 A HA 0.184 4.504 4.320 -0.000 0.000 0.255 145 A C 1.235 178.794 177.584 -0.042 0.000 1.099 145 A CA 0.520 52.533 52.037 -0.040 0.000 0.801 145 A CB 0.397 19.360 19.000 -0.062 0.000 1.062 145 A HN 0.651 nan 8.150 nan 0.000 0.496 146 E N -1.505 118.658 120.200 -0.062 0.000 4.174 146 E HA -0.301 4.049 4.350 -0.000 0.000 0.374 146 E C 1.065 177.639 176.600 -0.043 0.000 0.582 146 E CA 2.178 58.544 56.400 -0.058 0.000 1.359 146 E CB -2.067 27.603 29.700 -0.051 0.000 1.820 146 E HN 1.560 nan 8.360 nan 0.000 0.388 147 A N 0.902 123.706 122.820 -0.026 0.000 1.948 147 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 147 A C 1.387 178.955 177.584 -0.027 0.000 1.177 147 A CA 1.779 53.803 52.037 -0.022 0.000 0.636 147 A CB -0.772 18.225 19.000 -0.006 0.000 0.815 147 A HN 0.418 nan 8.150 nan 0.000 0.449 148 N N -0.125 118.580 118.700 0.009 0.000 3.193 148 N HA 0.259 4.999 4.740 -0.000 0.000 0.312 148 N C 0.844 176.328 175.510 -0.043 0.000 1.261 148 N CA -0.095 52.996 53.050 0.068 0.000 1.208 148 N CB 0.169 38.817 38.487 0.267 0.000 1.471 148 N HN 0.381 nan 8.380 nan 0.000 0.548 149 R N 1.524 121.956 120.500 -0.114 0.000 2.221 149 R HA -0.108 4.232 4.340 -0.000 0.000 0.215 149 R C 1.991 178.156 176.300 -0.224 0.000 1.092 149 R CA 1.906 57.925 56.100 -0.136 0.000 0.858 149 R CB -0.935 29.292 30.300 -0.122 0.000 0.791 149 R HN 0.407 nan 8.270 nan 0.000 0.442 150 A N -0.327 122.309 122.820 -0.306 0.000 1.957 150 A HA -0.320 4.000 4.320 -0.000 0.000 0.224 150 A C 2.363 179.474 177.584 -0.789 0.000 1.287 150 A CA 2.359 54.125 52.037 -0.451 0.000 0.682 150 A CB -1.489 17.247 19.000 -0.440 0.000 0.833 150 A HN 0.657 nan 8.150 nan 0.000 0.482 151 Y N -0.418 119.616 120.300 -0.444 0.000 2.193 151 Y HA -0.191 4.359 4.550 -0.000 0.000 0.285 151 Y C 2.887 178.534 175.900 -0.422 0.000 1.166 151 Y CA 0.695 58.558 58.100 -0.395 0.000 1.181 151 Y CB -0.462 38.016 38.460 0.030 0.000 0.976 151 Y HN 0.443 nan 8.280 nan 0.000 0.520 152 A N 1.132 123.850 122.820 -0.170 0.000 1.893 152 A HA -0.384 3.936 4.320 -0.000 0.000 0.222 152 A C 1.907 179.484 177.584 -0.012 0.000 1.309 152 A CA 2.469 54.452 52.037 -0.089 0.000 0.681 152 A CB -1.864 17.080 19.000 -0.094 0.000 0.842 152 A HN 0.784 nan 8.150 nan 0.000 0.468 153 H N -3.002 116.052 119.070 -0.026 0.000 2.545 153 H HA -0.208 4.348 4.556 -0.000 0.000 0.294 153 H C 1.595 176.973 175.328 0.084 0.000 1.077 153 H CA 1.385 57.422 56.048 -0.019 0.000 1.197 153 H CB -0.564 29.136 29.762 -0.104 0.000 1.347 153 H HN 0.759 nan 8.280 nan 0.000 0.594 154 Y N 0.665 121.220 120.300 0.425 0.000 2.457 154 Y HA 0.011 4.561 4.550 -0.000 0.000 0.292 154 Y C 0.994 177.070 175.900 0.292 0.000 1.125 154 Y CA -0.054 58.277 58.100 0.384 0.000 1.254 154 Y CB 0.415 39.098 38.460 0.371 0.000 1.012 154 Y HN 0.064 nan 8.280 nan 0.000 0.555 155 R N -1.379 119.400 120.500 0.466 0.000 4.056 155 R HA -0.202 4.138 4.340 -0.000 0.000 0.410 155 R C -1.220 175.435 176.300 0.592 0.000 0.286 155 R CA -0.093 56.242 56.100 0.392 0.000 1.305 155 R CB -1.403 29.044 30.300 0.245 0.000 1.231 155 R HN 0.523 nan 8.270 nan 0.000 0.471 156 W N 0.000 121.339 121.300 0.066 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.369 57.345 0.040 0.000 1.226 156 W CB 0.000 29.482 29.460 0.036 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535