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 2pno_1_K DATA FIRST_RESID 2 DATA SEQUENCE KDEVALLAAV TLLGVLLQAY FSLQVISARR AFRVSPPLTT GPPEFERVYR DATA SEQUENCE AQVNCSEYFP LFLATLWVAG IFFHEGAAAL CGLVYLFARL RYFQGYARSA DATA SEQUENCE QLRLAPLYAS ARALWLLVAL AALGLLAHFL PAALRAALLG RLRTLL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.613 176.600 0.022 0.000 0.988 2 K CA 0.000 56.304 56.287 0.028 0.000 0.838 2 K CB 0.000 32.510 32.500 0.017 0.000 1.064 3 D N 1.559 121.960 120.400 0.002 0.000 2.327 3 D HA -0.023 4.617 4.640 -0.000 0.000 0.205 3 D C 0.776 177.062 176.300 -0.023 0.000 0.989 3 D CA 0.730 54.725 54.000 -0.008 0.000 0.873 3 D CB 0.341 41.131 40.800 -0.016 0.000 0.955 3 D HN 0.453 nan 8.370 nan 0.000 0.515 4 E N 0.252 120.436 120.200 -0.028 0.000 2.359 4 E HA 0.128 4.478 4.350 -0.000 0.000 0.187 4 E C 0.558 177.129 176.600 -0.048 0.000 1.081 4 E CA 0.128 56.494 56.400 -0.056 0.000 0.929 4 E CB 0.547 30.208 29.700 -0.066 0.000 1.086 4 E HN 0.039 nan 8.360 nan 0.000 0.462 5 V N -0.321 119.585 119.914 -0.014 0.000 3.380 5 V HA 0.159 4.279 4.120 -0.000 0.000 0.277 5 V C 1.796 177.880 176.094 -0.016 0.000 1.590 5 V CA 0.688 63.002 62.300 0.023 0.000 1.019 5 V CB 0.867 32.806 31.823 0.193 0.000 0.828 5 V HN 0.402 nan 8.190 nan 0.000 0.427 6 A N 0.314 123.128 122.820 -0.011 0.000 1.908 6 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 6 A C 1.964 179.520 177.584 -0.047 0.000 1.181 6 A CA 1.872 53.907 52.037 -0.003 0.000 0.627 6 A CB -0.354 18.645 19.000 -0.002 0.000 0.818 6 A HN 0.376 nan 8.150 nan 0.000 0.445 7 L N -0.954 120.214 121.223 -0.092 0.000 2.017 7 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 7 L C 2.391 179.146 176.870 -0.193 0.000 1.073 7 L CA 1.352 56.125 54.840 -0.112 0.000 0.745 7 L CB -1.152 40.841 42.059 -0.110 0.000 0.894 7 L HN 0.267 nan 8.230 nan 0.000 0.432 8 L N -0.416 120.592 121.223 -0.359 0.000 1.971 8 L HA -0.223 4.117 4.340 -0.000 0.000 0.215 8 L C 2.685 179.256 176.870 -0.497 0.000 1.072 8 L CA 2.234 56.646 54.840 -0.713 0.000 0.758 8 L CB -1.655 39.551 42.059 -1.421 0.000 0.889 8 L HN 0.291 nan 8.230 nan 0.000 0.433 9 A N -0.912 121.780 122.820 -0.214 0.000 1.958 9 A HA -0.272 4.048 4.320 -0.000 0.000 0.221 9 A C 2.457 180.102 177.584 0.102 0.000 1.178 9 A CA 2.449 54.601 52.037 0.192 0.000 0.642 9 A CB -1.029 18.119 19.000 0.246 0.000 0.816 9 A HN 0.482 nan 8.150 nan 0.000 0.453 10 A N -0.858 121.972 122.820 0.017 0.000 1.855 10 A HA 0.018 4.337 4.320 -0.000 0.000 0.215 10 A C 2.249 179.849 177.584 0.027 0.000 1.191 10 A CA 1.741 53.791 52.037 0.021 0.000 0.613 10 A CB -1.078 17.920 19.000 -0.003 0.000 0.829 10 A HN 0.439 nan 8.150 nan 0.000 0.442 11 V N -0.115 119.792 119.914 -0.012 0.000 2.287 11 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 11 V C 2.775 178.957 176.094 0.147 0.000 1.053 11 V CA 2.591 64.911 62.300 0.032 0.000 1.027 11 V CB -1.259 30.556 31.823 -0.015 0.000 0.646 11 V HN 0.637 nan 8.190 nan 0.000 0.447 12 T N 0.207 114.844 114.554 0.138 0.000 2.635 12 T HA -0.248 4.102 4.350 -0.000 0.000 0.267 12 T C 1.863 176.740 174.700 0.295 0.000 1.040 12 T CA 2.067 64.342 62.100 0.293 0.000 1.156 12 T CB -0.416 68.698 68.868 0.411 0.000 0.863 12 T HN 0.252 nan 8.240 nan 0.000 0.430 13 L N 0.712 122.055 121.223 0.199 0.000 2.046 13 L HA 0.023 4.363 4.340 -0.000 0.000 0.208 13 L C 2.212 179.150 176.870 0.114 0.000 1.077 13 L CA 1.449 56.379 54.840 0.149 0.000 0.747 13 L CB -1.039 41.081 42.059 0.101 0.000 0.896 13 L HN 0.204 nan 8.230 nan 0.000 0.432 14 L N -0.376 120.898 121.223 0.084 0.000 2.012 14 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 14 L C 2.392 179.283 176.870 0.034 0.000 1.073 14 L CA 2.110 56.962 54.840 0.020 0.000 0.748 14 L CB -1.382 40.657 42.059 -0.034 0.000 0.891 14 L HN 0.329 nan 8.230 nan 0.000 0.431 15 G N -1.033 107.858 108.800 0.151 0.000 2.529 15 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.219 15 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.219 15 G C 1.579 176.637 174.900 0.263 0.000 1.177 15 G CA 1.379 46.653 45.100 0.290 0.000 0.773 15 G HN 0.340 nan 8.290 nan 0.000 0.573 16 V N 1.014 121.102 119.914 0.289 0.000 2.282 16 V HA -0.204 3.916 4.120 -0.000 0.000 0.249 16 V C 2.954 179.001 176.094 -0.079 0.000 1.057 16 V CA 1.825 64.152 62.300 0.046 0.000 1.032 16 V CB -0.507 31.384 31.823 0.113 0.000 0.645 16 V HN 0.373 nan 8.190 nan 0.000 0.447 17 L N -1.114 120.083 121.223 -0.043 0.000 2.046 17 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 17 L C 2.456 179.222 176.870 -0.173 0.000 1.077 17 L CA 1.149 55.939 54.840 -0.085 0.000 0.747 17 L CB -0.576 41.446 42.059 -0.061 0.000 0.896 17 L HN 0.335 nan 8.230 nan 0.000 0.432 18 L N -0.441 120.639 121.223 -0.239 0.000 2.017 18 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 18 L C 2.709 179.161 176.870 -0.698 0.000 1.073 18 L CA 1.767 56.314 54.840 -0.488 0.000 0.745 18 L CB -0.684 41.121 42.059 -0.424 0.000 0.894 18 L HN 0.235 nan 8.230 nan 0.000 0.432 19 Q N -0.324 119.234 119.800 -0.404 0.000 2.061 19 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 19 Q C 2.324 178.198 176.000 -0.210 0.000 0.984 19 Q CA 1.889 57.529 55.803 -0.270 0.000 0.846 19 Q CB -0.813 27.635 28.738 -0.484 0.000 0.902 19 Q HN 0.662 nan 8.270 nan 0.000 0.421 20 A N 0.115 122.819 122.820 -0.194 0.000 1.908 20 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 20 A C 2.018 179.538 177.584 -0.106 0.000 1.181 20 A CA 1.654 53.621 52.037 -0.116 0.000 0.627 20 A CB -0.939 18.014 19.000 -0.079 0.000 0.818 20 A HN 0.472 nan 8.150 nan 0.000 0.445 21 Y N -0.461 119.656 120.300 -0.305 0.000 2.114 21 Y HA -0.233 4.317 4.550 -0.000 0.000 0.284 21 Y C 2.027 177.753 175.900 -0.291 0.000 1.143 21 Y CA 1.884 59.795 58.100 -0.314 0.000 1.135 21 Y CB -0.654 37.546 38.460 -0.434 0.000 0.980 21 Y HN 0.307 nan 8.280 nan 0.000 0.499 22 F N 0.485 120.186 119.950 -0.414 0.000 2.091 22 F HA -0.351 4.176 4.527 -0.000 0.000 0.299 22 F C 2.802 178.355 175.800 -0.411 0.000 1.103 22 F CA 1.417 58.962 58.000 -0.759 0.000 1.228 22 F CB -0.720 37.902 39.000 -0.631 0.000 0.984 22 F HN 0.225 nan 8.300 nan 0.000 0.477 23 S N 0.435 116.105 115.700 -0.050 0.000 2.402 23 S HA -0.139 4.331 4.470 -0.000 0.000 0.229 23 S C 1.834 176.412 174.600 -0.036 0.000 1.021 23 S CA 0.815 59.002 58.200 -0.023 0.000 0.974 23 S CB -0.905 62.281 63.200 -0.024 0.000 0.800 23 S HN 0.383 nan 8.310 nan 0.000 0.484 24 L N 0.669 121.832 121.223 -0.100 0.000 2.141 24 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 24 L C 2.943 179.761 176.870 -0.086 0.000 1.094 24 L CA 0.997 55.786 54.840 -0.084 0.000 0.763 24 L CB -0.486 41.516 42.059 -0.096 0.000 0.908 24 L HN 0.329 nan 8.230 nan 0.000 0.437 25 Q N -0.555 119.141 119.800 -0.173 0.000 2.167 25 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 25 Q C 2.363 178.418 176.000 0.091 0.000 0.970 25 Q CA 1.068 56.836 55.803 -0.059 0.000 0.855 25 Q CB -0.453 28.249 28.738 -0.060 0.000 0.911 25 Q HN 0.352 nan 8.270 nan 0.000 0.438 26 V N 1.052 121.026 119.914 0.100 0.000 2.307 26 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 26 V C 2.287 178.488 176.094 0.179 0.000 1.045 26 V CA 1.308 63.681 62.300 0.122 0.000 1.024 26 V CB -0.456 31.429 31.823 0.103 0.000 0.651 26 V HN 0.276 nan 8.190 nan 0.000 0.449 27 I N 0.051 120.696 120.570 0.126 0.000 2.335 27 I HA -0.255 3.915 4.170 -0.000 0.000 0.251 27 I C 2.698 178.893 176.117 0.130 0.000 1.129 27 I CA 1.759 63.134 61.300 0.126 0.000 1.402 27 I CB -0.388 37.657 38.000 0.075 0.000 1.069 27 I HN 0.397 nan 8.210 nan 0.000 0.424 28 S N 1.047 116.814 115.700 0.111 0.000 2.343 28 S HA -0.171 4.299 4.470 -0.000 0.000 0.219 28 S C 2.215 176.925 174.600 0.185 0.000 1.033 28 S CA 1.433 59.701 58.200 0.114 0.000 1.014 28 S CB -0.262 62.988 63.200 0.083 0.000 0.915 28 S HN 0.445 nan 8.310 nan 0.000 0.435 29 A N 1.013 123.983 122.820 0.250 0.000 2.178 29 A HA 0.035 4.355 4.320 -0.000 0.000 0.218 29 A C 2.173 180.090 177.584 0.554 0.000 1.157 29 A CA 1.218 53.507 52.037 0.421 0.000 0.689 29 A CB -0.583 18.608 19.000 0.319 0.000 0.787 29 A HN 0.628 nan 8.150 nan 0.000 0.465 30 R N -0.927 119.823 120.500 0.418 0.000 2.073 30 R HA -0.101 4.239 4.340 -0.000 0.000 0.229 30 R C 2.755 179.122 176.300 0.113 0.000 1.120 30 R CA 1.406 57.663 56.100 0.262 0.000 0.967 30 R CB -0.219 30.229 30.300 0.246 0.000 0.862 30 R HN 0.520 nan 8.270 nan 0.000 0.436 31 R N 0.384 120.954 120.500 0.116 0.000 2.062 31 R HA 0.047 4.387 4.340 -0.000 0.000 0.231 31 R C 2.264 178.588 176.300 0.040 0.000 1.136 31 R CA 1.539 57.673 56.100 0.056 0.000 0.948 31 R CB -1.579 28.748 30.300 0.046 0.000 0.845 31 R HN 0.439 nan 8.270 nan 0.000 0.430 32 A N -0.194 122.670 122.820 0.074 0.000 1.917 32 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 32 A C 1.786 179.237 177.584 -0.222 0.000 1.182 32 A CA 1.589 53.594 52.037 -0.054 0.000 0.633 32 A CB -0.400 18.608 19.000 0.014 0.000 0.819 32 A HN 0.592 nan 8.150 nan 0.000 0.448 33 F N -1.501 118.456 119.950 0.012 0.000 2.668 33 F HA 0.407 4.934 4.527 -0.000 0.000 0.301 33 F C 1.432 177.166 175.800 -0.111 0.000 1.106 33 F CA 0.480 58.462 58.000 -0.030 0.000 1.289 33 F CB -0.027 38.983 39.000 0.016 0.000 1.006 33 F HN 0.338 nan 8.300 nan 0.000 0.535 34 R N 0.366 120.873 120.500 0.012 0.000 3.092 34 R HA -0.111 4.229 4.340 -0.000 0.000 0.245 34 R C -0.832 175.396 176.300 -0.120 0.000 0.881 34 R CA 0.917 56.988 56.100 -0.048 0.000 0.614 34 R CB -3.421 26.852 30.300 -0.045 0.000 1.128 34 R HN 0.127 nan 8.270 nan 0.000 0.483 35 V N 2.071 121.852 119.914 -0.222 0.000 2.313 35 V HA 0.488 4.608 4.120 -0.000 0.000 0.278 35 V C 1.003 176.951 176.094 -0.242 0.000 1.017 35 V CA -0.294 61.776 62.300 -0.383 0.000 0.823 35 V CB 1.655 32.878 31.823 -1.001 0.000 1.010 35 V HN 0.905 nan 8.190 nan 0.000 0.443 36 S N 7.749 123.355 115.700 -0.156 0.000 2.560 36 S HA 0.156 4.626 4.470 -0.000 0.000 0.284 36 S C -0.528 174.029 174.600 -0.070 0.000 1.327 36 S CA -0.683 57.464 58.200 -0.088 0.000 1.055 36 S CB 0.954 64.115 63.200 -0.065 0.000 0.868 36 S HN 0.630 nan 8.310 nan 0.000 0.506 37 P HA -0.138 nan 4.420 nan 0.000 0.217 37 P C -1.450 175.857 177.300 0.012 0.000 1.158 37 P CA 1.770 64.877 63.100 0.012 0.000 0.887 37 P CB -1.500 30.213 31.700 0.021 0.000 0.792 38 P HA 0.018 nan 4.420 nan 0.000 0.233 38 P C 0.771 178.062 177.300 -0.015 0.000 1.167 38 P CA 0.508 63.608 63.100 0.001 0.000 0.770 38 P CB -0.056 31.642 31.700 -0.004 0.000 0.837 39 L N -0.411 120.785 121.223 -0.045 0.000 2.331 39 L HA 0.132 4.472 4.340 -0.000 0.000 0.278 39 L C 1.102 177.910 176.870 -0.104 0.000 1.106 39 L CA 0.216 55.007 54.840 -0.082 0.000 0.824 39 L CB 1.010 42.996 42.059 -0.121 0.000 1.142 39 L HN -0.137 nan 8.230 nan 0.000 0.443 40 T N 0.745 115.220 114.554 -0.131 0.000 3.022 40 T HA 0.030 4.380 4.350 -0.000 0.000 0.250 40 T C 0.424 174.970 174.700 -0.255 0.000 1.060 40 T CA 0.348 62.281 62.100 -0.278 0.000 1.013 40 T CB 0.110 68.833 68.868 -0.241 0.000 0.982 40 T HN 0.593 nan 8.240 nan 0.000 0.508 41 T N -0.065 114.406 114.554 -0.138 0.000 2.907 41 T HA 0.704 5.054 4.350 -0.000 0.000 0.292 41 T C -0.280 174.357 174.700 -0.105 0.000 1.043 41 T CA 0.060 62.114 62.100 -0.076 0.000 1.003 41 T CB 1.639 70.469 68.868 -0.064 0.000 1.084 41 T HN 0.319 nan 8.240 nan 0.000 0.483 42 G N 2.676 111.449 108.800 -0.046 0.000 2.435 42 G HA2 0.470 4.430 3.960 -0.000 0.000 0.228 42 G HA3 0.470 4.430 3.960 -0.000 0.000 0.228 42 G C -3.026 171.861 174.900 -0.021 0.000 1.198 42 G CA -0.682 44.368 45.100 -0.082 0.000 0.948 42 G HN 0.671 nan 8.290 nan 0.000 0.487 43 P HA 0.226 nan 4.420 nan 0.000 0.265 43 P C -2.061 175.190 177.300 -0.083 0.000 1.193 43 P CA -0.711 62.385 63.100 -0.008 0.000 0.765 43 P CB 0.902 32.661 31.700 0.098 0.000 0.823 44 P HA -0.240 nan 4.420 nan 0.000 0.219 44 P C 1.197 178.360 177.300 -0.229 0.000 1.153 44 P CA 1.771 64.802 63.100 -0.115 0.000 0.865 44 P CB 0.019 31.677 31.700 -0.070 0.000 0.788 45 E N -1.977 118.025 120.200 -0.330 0.000 2.106 45 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 45 E C 1.755 177.932 176.600 -0.704 0.000 0.984 45 E CA 0.818 56.914 56.400 -0.507 0.000 0.806 45 E CB -1.059 28.352 29.700 -0.480 0.000 0.750 45 E HN 0.321 nan 8.360 nan 0.000 0.458 46 F N 1.762 121.129 119.950 -0.973 0.000 2.128 46 F HA -0.080 4.447 4.527 -0.000 0.000 0.295 46 F C 1.872 177.469 175.800 -0.338 0.000 1.100 46 F CA 1.326 58.952 58.000 -0.623 0.000 1.260 46 F CB 0.032 38.759 39.000 -0.455 0.000 1.009 46 F HN -0.088 nan 8.300 nan 0.000 0.476 47 E N 0.278 120.343 120.200 -0.226 0.000 2.097 47 E HA -0.269 4.081 4.350 -0.000 0.000 0.196 47 E C 2.360 178.720 176.600 -0.400 0.000 1.000 47 E CA 1.454 57.710 56.400 -0.240 0.000 0.804 47 E CB -0.287 29.362 29.700 -0.084 0.000 0.740 47 E HN 0.468 nan 8.360 nan 0.000 0.454 48 R N 0.385 120.582 120.500 -0.506 0.000 2.073 48 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 48 R C 2.512 178.235 176.300 -0.963 0.000 1.134 48 R CA 1.207 56.807 56.100 -0.834 0.000 0.952 48 R CB -0.361 29.527 30.300 -0.687 0.000 0.850 48 R HN 0.038 nan 8.270 nan 0.000 0.433 49 V N 0.276 119.746 119.914 -0.740 0.000 2.255 49 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 49 V C 1.958 177.730 176.094 -0.537 0.000 1.051 49 V CA 2.070 63.950 62.300 -0.699 0.000 1.018 49 V CB -0.687 30.853 31.823 -0.473 0.000 0.641 49 V HN 0.359 nan 8.190 nan 0.000 0.445 50 Y N 1.213 121.077 120.300 -0.728 0.000 2.053 50 Y HA -0.309 4.241 4.550 -0.000 0.000 0.277 50 Y C 2.762 178.493 175.900 -0.282 0.000 1.159 50 Y CA 2.060 59.837 58.100 -0.538 0.000 1.125 50 Y CB -0.254 37.751 38.460 -0.758 0.000 0.969 50 Y HN 0.029 nan 8.280 nan 0.000 0.492 51 R N 0.701 121.075 120.500 -0.211 0.000 2.105 51 R HA -0.164 4.176 4.340 -0.000 0.000 0.239 51 R C 2.486 178.803 176.300 0.028 0.000 1.135 51 R CA 1.207 57.253 56.100 -0.090 0.000 0.967 51 R CB -1.606 28.703 30.300 0.016 0.000 0.861 51 R HN 0.579 nan 8.270 nan 0.000 0.442 52 A N 1.159 123.903 122.820 -0.127 0.000 1.851 52 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 52 A C 2.172 179.872 177.584 0.193 0.000 1.195 52 A CA 1.615 53.758 52.037 0.177 0.000 0.622 52 A CB -0.623 18.154 19.000 -0.372 0.000 0.831 52 A HN 0.312 nan 8.150 nan 0.000 0.444 53 Q N 0.138 120.030 119.800 0.154 0.000 2.062 53 Q HA -0.182 4.158 4.340 -0.000 0.000 0.209 53 Q C 2.106 178.076 176.000 -0.050 0.000 0.996 53 Q CA 2.646 58.492 55.803 0.071 0.000 0.859 53 Q CB -0.490 28.280 28.738 0.053 0.000 0.920 53 Q HN 0.416 nan 8.270 nan 0.000 0.415 54 V N 1.870 121.681 119.914 -0.172 0.000 2.427 54 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 54 V C 2.423 178.526 176.094 0.014 0.000 1.051 54 V CA 1.799 64.010 62.300 -0.149 0.000 1.048 54 V CB -0.852 30.786 31.823 -0.309 0.000 0.666 54 V HN 0.451 nan 8.190 nan 0.000 0.456 55 N N -0.196 118.556 118.700 0.086 0.000 2.106 55 N HA -0.188 4.552 4.740 -0.000 0.000 0.188 55 N C 1.919 177.510 175.510 0.135 0.000 1.029 55 N CA 1.953 55.091 53.050 0.147 0.000 0.848 55 N CB -0.113 38.476 38.487 0.169 0.000 1.007 55 N HN 0.476 nan 8.380 nan 0.000 0.423 56 C N 0.104 119.434 119.300 0.050 0.000 2.413 56 C HA -0.035 4.425 4.460 -0.000 0.000 0.276 56 C C 3.102 178.208 174.990 0.194 0.000 1.248 56 C CA 0.642 59.690 59.018 0.051 0.000 1.742 56 C CB -1.145 26.529 27.740 -0.111 0.000 2.017 56 C HN 0.460 nan 8.230 nan 0.000 0.481 57 S N 0.386 116.161 115.700 0.125 0.000 2.382 57 S HA -0.159 4.311 4.470 -0.000 0.000 0.228 57 S C 1.870 176.570 174.600 0.167 0.000 1.027 57 S CA 1.698 59.968 58.200 0.117 0.000 0.991 57 S CB -0.373 62.846 63.200 0.032 0.000 0.823 57 S HN 0.861 nan 8.310 nan 0.000 0.469 58 E N -0.936 119.350 120.200 0.144 0.000 2.299 58 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 58 E C 1.118 177.721 176.600 0.005 0.000 0.998 58 E CA 0.775 57.211 56.400 0.060 0.000 0.851 58 E CB -0.317 29.383 29.700 0.000 0.000 0.795 58 E HN 0.578 nan 8.360 nan 0.000 0.492 59 Y N -0.498 119.864 120.300 0.102 0.000 2.517 59 Y HA 0.072 4.622 4.550 -0.000 0.000 0.281 59 Y C 1.727 177.738 175.900 0.185 0.000 1.125 59 Y CA 0.216 58.382 58.100 0.111 0.000 1.283 59 Y CB -0.009 38.516 38.460 0.108 0.000 1.042 59 Y HN 0.046 nan 8.280 nan 0.000 0.547 60 F N 2.013 122.096 119.950 0.221 0.000 2.065 60 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 60 F C -0.790 175.137 175.800 0.213 0.000 1.112 60 F CA 1.484 59.620 58.000 0.227 0.000 1.212 60 F CB -1.384 37.722 39.000 0.177 0.000 0.975 60 F HN -0.021 nan 8.300 nan 0.000 0.476 61 P HA -0.144 nan 4.420 nan 0.000 0.220 61 P C 2.104 179.371 177.300 -0.055 0.000 1.148 61 P CA 1.281 64.409 63.100 0.047 0.000 0.803 61 P CB -0.114 31.627 31.700 0.070 0.000 0.782 62 L N -1.812 119.380 121.223 -0.052 0.000 2.017 62 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 62 L C 2.376 179.148 176.870 -0.163 0.000 1.073 62 L CA 1.849 56.619 54.840 -0.116 0.000 0.745 62 L CB -1.134 40.850 42.059 -0.123 0.000 0.894 62 L HN 0.022 nan 8.230 nan 0.000 0.432 63 F N 0.942 120.687 119.950 -0.341 0.000 2.069 63 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 63 F C 2.325 177.894 175.800 -0.384 0.000 1.113 63 F CA 1.588 59.274 58.000 -0.524 0.000 1.214 63 F CB -0.337 38.242 39.000 -0.701 0.000 0.978 63 F HN -0.121 nan 8.300 nan 0.000 0.474 64 L N 0.389 121.311 121.223 -0.502 0.000 1.970 64 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 64 L C 2.950 179.720 176.870 -0.167 0.000 1.071 64 L CA 1.471 56.076 54.840 -0.392 0.000 0.751 64 L CB -1.530 40.424 42.059 -0.174 0.000 0.889 64 L HN 0.331 nan 8.230 nan 0.000 0.432 65 A N -0.425 122.307 122.820 -0.146 0.000 1.892 65 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 65 A C 2.353 179.875 177.584 -0.104 0.000 1.188 65 A CA 2.665 54.646 52.037 -0.093 0.000 0.631 65 A CB -1.049 17.886 19.000 -0.109 0.000 0.822 65 A HN 0.438 nan 8.150 nan 0.000 0.447 66 T N -0.155 114.278 114.554 -0.202 0.000 2.701 66 T HA -0.117 4.233 4.350 -0.000 0.000 0.263 66 T C 1.873 176.435 174.700 -0.230 0.000 1.040 66 T CA 1.413 63.386 62.100 -0.211 0.000 1.147 66 T CB -0.477 68.237 68.868 -0.256 0.000 0.865 66 T HN 0.378 nan 8.240 nan 0.000 0.426 67 L N -0.180 120.793 121.223 -0.417 0.000 1.997 67 L HA -0.166 4.174 4.340 -0.000 0.000 0.216 67 L C 2.086 178.753 176.870 -0.339 0.000 1.074 67 L CA 1.942 56.484 54.840 -0.495 0.000 0.763 67 L CB -0.630 40.897 42.059 -0.888 0.000 0.890 67 L HN 0.386 nan 8.230 nan 0.000 0.434 68 W N -1.184 119.980 121.300 -0.227 0.000 2.378 68 W HA -0.089 4.571 4.660 -0.000 0.000 0.313 68 W C 2.540 179.046 176.519 -0.021 0.000 1.197 68 W CA 1.531 58.810 57.345 -0.111 0.000 1.304 68 W CB -1.025 28.372 29.460 -0.105 0.000 1.148 68 W HN -0.086 nan 8.180 nan 0.000 0.494 69 V N 0.899 120.919 119.914 0.177 0.000 2.282 69 V HA -0.362 3.758 4.120 -0.000 0.000 0.249 69 V C 2.327 178.528 176.094 0.178 0.000 1.057 69 V CA 2.264 64.646 62.300 0.138 0.000 1.032 69 V CB -1.693 30.111 31.823 -0.033 0.000 0.645 69 V HN 0.251 nan 8.190 nan 0.000 0.447 70 A N 0.400 123.265 122.820 0.076 0.000 1.877 70 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 70 A C 2.441 180.127 177.584 0.170 0.000 1.186 70 A CA 1.901 54.005 52.037 0.112 0.000 0.620 70 A CB -1.288 17.719 19.000 0.012 0.000 0.822 70 A HN 0.541 nan 8.150 nan 0.000 0.443 71 G N -0.351 108.479 108.800 0.050 0.000 2.442 71 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.219 71 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.219 71 G C 1.480 176.399 174.900 0.033 0.000 1.141 71 G CA 1.227 46.321 45.100 -0.009 0.000 0.763 71 G HN 0.479 nan 8.290 nan 0.000 0.554 72 I N -1.349 119.296 120.570 0.125 0.000 2.703 72 I HA 0.181 4.351 4.170 -0.000 0.000 0.259 72 I C 1.655 177.771 176.117 -0.002 0.000 1.151 72 I CA 0.383 61.728 61.300 0.076 0.000 1.470 72 I CB 0.182 38.280 38.000 0.163 0.000 1.112 72 I HN 0.064 nan 8.210 nan 0.000 0.437 73 F N -1.505 118.487 119.950 0.069 0.000 2.721 73 F HA 0.117 4.644 4.527 -0.000 0.000 0.301 73 F C 1.545 177.452 175.800 0.179 0.000 1.096 73 F CA 0.286 58.341 58.000 0.092 0.000 1.308 73 F CB 0.257 39.307 39.000 0.084 0.000 1.086 73 F HN -0.033 nan 8.300 nan 0.000 0.587 74 F N -1.284 118.770 119.950 0.173 0.000 2.347 74 F HA 0.337 4.864 4.527 -0.000 0.000 0.266 74 F C -0.349 175.547 175.800 0.160 0.000 0.884 74 F CA 0.200 58.287 58.000 0.144 0.000 1.123 74 F CB 0.567 39.646 39.000 0.132 0.000 1.098 74 F HN -0.149 nan 8.300 nan 0.000 0.803 75 H N 0.177 119.267 119.070 0.033 0.000 3.163 75 H HA 0.167 4.723 4.556 -0.000 0.000 0.298 75 H C 0.401 175.732 175.328 0.004 0.000 1.187 75 H CA -0.224 55.763 56.048 -0.103 0.000 1.525 75 H CB 0.665 30.275 29.762 -0.254 0.000 2.172 75 H HN 0.192 nan 8.280 nan 0.000 0.397 76 E N 2.984 123.021 120.200 -0.271 0.000 2.038 76 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 76 E C 1.888 178.462 176.600 -0.043 0.000 1.000 76 E CA 1.713 58.009 56.400 -0.174 0.000 0.803 76 E CB -0.156 29.407 29.700 -0.228 0.000 0.750 76 E HN 0.863 nan 8.360 nan 0.000 0.448 77 G N 0.657 109.458 108.800 0.002 0.000 2.440 77 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 77 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 77 G C 1.643 176.704 174.900 0.269 0.000 1.154 77 G CA 1.224 46.444 45.100 0.201 0.000 0.767 77 G HN 0.423 nan 8.290 nan 0.000 0.552 78 A N 1.207 124.319 122.820 0.486 0.000 1.877 78 A HA 0.273 4.593 4.320 -0.000 0.000 0.216 78 A C 2.856 180.536 177.584 0.160 0.000 1.186 78 A CA 2.342 54.507 52.037 0.215 0.000 0.620 78 A CB -0.927 18.210 19.000 0.229 0.000 0.822 78 A HN 0.825 nan 8.150 nan 0.000 0.443 79 A N 0.004 122.923 122.820 0.165 0.000 1.865 79 A HA 0.079 4.399 4.320 -0.000 0.000 0.217 79 A C 2.552 180.119 177.584 -0.028 0.000 1.191 79 A CA 2.501 54.559 52.037 0.034 0.000 0.623 79 A CB -1.219 17.769 19.000 -0.020 0.000 0.826 79 A HN 1.170 nan 8.150 nan 0.000 0.444 80 A N -0.446 122.351 122.820 -0.037 0.000 1.908 80 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 80 A C 2.218 179.807 177.584 0.009 0.000 1.181 80 A CA 1.636 53.640 52.037 -0.056 0.000 0.627 80 A CB -0.639 18.325 19.000 -0.059 0.000 0.818 80 A HN 0.497 nan 8.150 nan 0.000 0.445 81 L N -1.056 120.194 121.223 0.045 0.000 2.017 81 L HA -0.258 4.082 4.340 -0.000 0.000 0.208 81 L C 2.821 179.742 176.870 0.085 0.000 1.073 81 L CA 1.475 56.355 54.840 0.067 0.000 0.745 81 L CB -0.713 41.389 42.059 0.073 0.000 0.894 81 L HN 0.517 nan 8.230 nan 0.000 0.432 82 C N 0.013 119.361 119.300 0.080 0.000 2.413 82 C HA -0.169 4.290 4.460 -0.000 0.000 0.276 82 C C 2.913 177.999 174.990 0.160 0.000 1.236 82 C CA 1.030 60.110 59.018 0.104 0.000 1.735 82 C CB -1.547 26.232 27.740 0.064 0.000 2.031 82 C HN 0.735 nan 8.230 nan 0.000 0.474 83 G N -0.009 108.871 108.800 0.134 0.000 2.476 83 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 83 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 83 G C 1.578 176.646 174.900 0.280 0.000 1.164 83 G CA 0.848 46.136 45.100 0.314 0.000 0.768 83 G HN 0.544 nan 8.290 nan 0.000 0.560 84 L N 0.009 121.297 121.223 0.109 0.000 1.989 84 L HA -0.133 4.207 4.340 -0.000 0.000 0.211 84 L C 3.093 179.980 176.870 0.029 0.000 1.071 84 L CA 0.867 55.690 54.840 -0.029 0.000 0.749 84 L CB -0.490 41.565 42.059 -0.006 0.000 0.890 84 L HN 0.134 nan 8.230 nan 0.000 0.431 85 V N -0.819 119.188 119.914 0.156 0.000 2.252 85 V HA -0.386 3.734 4.120 -0.000 0.000 0.249 85 V C 2.168 178.381 176.094 0.197 0.000 1.056 85 V CA 2.283 64.706 62.300 0.206 0.000 1.022 85 V CB -0.806 31.125 31.823 0.179 0.000 0.641 85 V HN 0.439 nan 8.190 nan 0.000 0.445 86 Y N 0.448 120.802 120.300 0.089 0.000 2.081 86 Y HA -0.280 4.270 4.550 -0.000 0.000 0.280 86 Y C 2.326 178.214 175.900 -0.021 0.000 1.163 86 Y CA 1.966 60.101 58.100 0.058 0.000 1.135 86 Y CB -0.341 38.190 38.460 0.119 0.000 0.970 86 Y HN 0.115 nan 8.280 nan 0.000 0.498 87 L N -1.036 120.213 121.223 0.044 0.000 2.043 87 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 87 L C 2.444 179.254 176.870 -0.100 0.000 1.075 87 L CA 1.797 56.545 54.840 -0.154 0.000 0.752 87 L CB -0.843 41.061 42.059 -0.259 0.000 0.891 87 L HN 0.302 nan 8.230 nan 0.000 0.432 88 F N -0.287 119.658 119.950 -0.009 0.000 2.146 88 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 88 F C 2.687 178.484 175.800 -0.004 0.000 1.096 88 F CA 0.583 58.582 58.000 -0.001 0.000 1.275 88 F CB -0.307 38.702 39.000 0.014 0.000 1.008 88 F HN 0.048 nan 8.300 nan 0.000 0.480 89 A N 0.147 123.051 122.820 0.141 0.000 1.940 89 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 89 A C 2.236 179.820 177.584 0.000 0.000 1.176 89 A CA 1.370 53.433 52.037 0.042 0.000 0.631 89 A CB -0.518 18.465 19.000 -0.030 0.000 0.814 89 A HN 0.169 nan 8.150 nan 0.000 0.446 90 R N -1.013 119.410 120.500 -0.127 0.000 2.092 90 R HA -0.079 4.261 4.340 -0.000 0.000 0.231 90 R C 2.138 178.613 176.300 0.291 0.000 1.119 90 R CA 1.411 57.467 56.100 -0.073 0.000 0.970 90 R CB -1.116 29.035 30.300 -0.248 0.000 0.864 90 R HN 0.592 nan 8.270 nan 0.000 0.440 91 L N 1.238 122.683 121.223 0.370 0.000 2.042 91 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 91 L C 2.799 179.908 176.870 0.399 0.000 1.076 91 L CA 2.723 57.864 54.840 0.501 0.000 0.749 91 L CB -0.554 41.692 42.059 0.312 0.000 0.893 91 L HN 0.074 nan 8.230 nan 0.000 0.432 92 R N -0.865 119.791 120.500 0.261 0.000 2.096 92 R HA -0.242 4.098 4.340 -0.000 0.000 0.235 92 R C 2.189 178.595 176.300 0.177 0.000 1.127 92 R CA 1.918 58.129 56.100 0.186 0.000 0.968 92 R CB -2.300 28.075 30.300 0.124 0.000 0.861 92 R HN 0.769 nan 8.270 nan 0.000 0.440 93 Y N -0.302 120.032 120.300 0.057 0.000 2.128 93 Y HA -0.184 4.366 4.550 -0.000 0.000 0.284 93 Y C 2.124 178.051 175.900 0.045 0.000 1.154 93 Y CA 2.196 60.290 58.100 -0.011 0.000 1.149 93 Y CB -0.483 37.911 38.460 -0.111 0.000 0.976 93 Y HN 0.284 nan 8.280 nan 0.000 0.505 94 F N 1.144 121.115 119.950 0.036 0.000 2.171 94 F HA -0.215 4.312 4.527 -0.000 0.000 0.300 94 F C 2.215 177.989 175.800 -0.044 0.000 1.090 94 F CA 2.085 60.022 58.000 -0.105 0.000 1.293 94 F CB -0.339 38.522 39.000 -0.232 0.000 1.013 94 F HN 0.170 nan 8.300 nan 0.000 0.486 95 Q N -0.362 119.557 119.800 0.198 0.000 2.096 95 Q HA -0.013 4.327 4.340 -0.000 0.000 0.197 95 Q C 2.567 178.543 176.000 -0.041 0.000 0.964 95 Q CA 1.212 57.080 55.803 0.108 0.000 0.838 95 Q CB -0.726 28.136 28.738 0.206 0.000 0.906 95 Q HN 0.540 nan 8.270 nan 0.000 0.444 96 G N 0.152 108.922 108.800 -0.050 0.000 2.421 96 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.216 96 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.216 96 G C 1.161 175.993 174.900 -0.112 0.000 1.171 96 G CA 0.673 45.728 45.100 -0.075 0.000 0.775 96 G HN 0.277 nan 8.290 nan 0.000 0.543 97 Y N 2.211 122.251 120.300 -0.434 0.000 2.128 97 Y HA -0.116 4.434 4.550 -0.000 0.000 0.284 97 Y C 2.980 178.637 175.900 -0.405 0.000 1.154 97 Y CA 0.848 58.650 58.100 -0.497 0.000 1.149 97 Y CB -0.912 37.081 38.460 -0.779 0.000 0.976 97 Y HN 0.266 nan 8.280 nan 0.000 0.505 98 A N 0.320 122.904 122.820 -0.394 0.000 1.978 98 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 98 A C 2.387 179.827 177.584 -0.240 0.000 1.170 98 A CA 1.788 53.565 52.037 -0.434 0.000 0.636 98 A CB -0.482 18.256 19.000 -0.436 0.000 0.810 98 A HN 0.536 nan 8.150 nan 0.000 0.448 99 R N -0.052 120.362 120.500 -0.143 0.000 2.054 99 R HA 0.090 4.430 4.340 -0.000 0.000 0.223 99 R C 0.746 177.004 176.300 -0.071 0.000 1.176 99 R CA 1.260 57.314 56.100 -0.077 0.000 0.934 99 R CB -0.380 29.897 30.300 -0.039 0.000 0.828 99 R HN 0.574 nan 8.270 nan 0.000 0.441 100 S N -1.347 114.325 115.700 -0.048 0.000 2.569 100 S HA 0.547 5.017 4.470 -0.000 0.000 0.280 100 S C 0.196 174.814 174.600 0.030 0.000 1.111 100 S CA -0.514 57.673 58.200 -0.022 0.000 0.887 100 S CB 2.192 65.385 63.200 -0.012 0.000 1.095 100 S HN 0.272 nan 8.310 nan 0.000 0.476 101 A N 0.703 123.566 122.820 0.072 0.000 2.259 101 A HA -0.038 4.282 4.320 -0.000 0.000 0.212 101 A C 1.960 179.544 177.584 0.002 0.000 1.178 101 A CA 1.776 53.896 52.037 0.139 0.000 0.734 101 A CB -0.814 18.279 19.000 0.155 0.000 0.774 101 A HN 0.931 nan 8.150 nan 0.000 0.481 102 Q N -0.117 119.682 119.800 -0.001 0.000 2.226 102 Q HA 0.130 4.470 4.340 -0.000 0.000 0.199 102 Q C 1.416 177.403 176.000 -0.021 0.000 0.945 102 Q CA 1.179 56.976 55.803 -0.009 0.000 0.861 102 Q CB -0.539 28.201 28.738 0.004 0.000 0.953 102 Q HN 0.524 nan 8.270 nan 0.000 0.490 103 L N 1.125 122.332 121.223 -0.027 0.000 2.622 103 L HA 0.064 4.404 4.340 -0.000 0.000 0.233 103 L C 1.721 178.548 176.870 -0.072 0.000 1.156 103 L CA 0.640 55.462 54.840 -0.030 0.000 0.866 103 L CB -0.269 41.775 42.059 -0.024 0.000 0.980 103 L HN 0.276 nan 8.230 nan 0.000 0.448 104 R N -0.390 120.017 120.500 -0.155 0.000 2.246 104 R HA 0.029 4.369 4.340 -0.000 0.000 0.199 104 R C 1.748 177.970 176.300 -0.129 0.000 0.984 104 R CA 0.626 56.538 56.100 -0.314 0.000 1.015 104 R CB -0.792 29.038 30.300 -0.785 0.000 0.930 104 R HN 0.177 nan 8.270 nan 0.000 0.475 105 L N 0.723 121.914 121.223 -0.053 0.000 1.970 105 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 105 L C 2.642 179.651 176.870 0.232 0.000 1.071 105 L CA 1.760 56.632 54.840 0.053 0.000 0.751 105 L CB -0.771 41.404 42.059 0.193 0.000 0.889 105 L HN 0.430 nan 8.230 nan 0.000 0.432 106 A N 0.555 123.516 122.820 0.234 0.000 1.859 106 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 106 A C -0.035 177.675 177.584 0.211 0.000 1.198 106 A CA 2.254 54.441 52.037 0.250 0.000 0.629 106 A CB -2.100 16.970 19.000 0.117 0.000 0.830 106 A HN 0.346 nan 8.150 nan 0.000 0.446 107 P HA -0.112 nan 4.420 nan 0.000 0.220 107 P C 1.621 178.971 177.300 0.082 0.000 1.148 107 P CA 1.064 64.233 63.100 0.115 0.000 0.803 107 P CB -0.193 31.581 31.700 0.123 0.000 0.782 108 L N -0.514 120.753 121.223 0.074 0.000 2.017 108 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 108 L C 2.503 179.266 176.870 -0.178 0.000 1.073 108 L CA 1.848 56.606 54.840 -0.137 0.000 0.745 108 L CB -1.689 40.235 42.059 -0.225 0.000 0.894 108 L HN -0.164 nan 8.230 nan 0.000 0.432 109 Y N -0.089 120.218 120.300 0.011 0.000 2.181 109 Y HA -0.175 4.375 4.550 -0.000 0.000 0.288 109 Y C 2.593 178.521 175.900 0.046 0.000 1.146 109 Y CA 1.430 59.549 58.100 0.031 0.000 1.164 109 Y CB -1.001 37.476 38.460 0.027 0.000 0.982 109 Y HN 0.342 nan 8.280 nan 0.000 0.515 110 A N 0.291 123.222 122.820 0.185 0.000 1.859 110 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 110 A C 2.494 180.137 177.584 0.099 0.000 1.198 110 A CA 2.681 54.794 52.037 0.126 0.000 0.629 110 A CB -1.419 17.639 19.000 0.097 0.000 0.830 110 A HN 0.513 nan 8.150 nan 0.000 0.446 111 S N 0.202 115.904 115.700 0.004 0.000 2.383 111 S HA -0.039 4.431 4.470 -0.000 0.000 0.229 111 S C 2.091 176.768 174.600 0.129 0.000 1.030 111 S CA 1.681 59.836 58.200 -0.075 0.000 1.002 111 S CB -0.771 62.184 63.200 -0.408 0.000 0.829 111 S HN 1.054 nan 8.310 nan 0.000 0.467 112 A N 1.947 124.826 122.820 0.098 0.000 1.902 112 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 112 A C 2.400 180.216 177.584 0.386 0.000 1.181 112 A CA 1.364 53.534 52.037 0.222 0.000 0.623 112 A CB -0.647 18.482 19.000 0.215 0.000 0.818 112 A HN 0.577 nan 8.150 nan 0.000 0.443 113 R N -0.664 120.017 120.500 0.303 0.000 2.070 113 R HA -0.069 4.271 4.340 -0.000 0.000 0.233 113 R C 2.552 179.009 176.300 0.261 0.000 1.137 113 R CA 1.281 57.550 56.100 0.282 0.000 0.945 113 R CB -0.478 29.933 30.300 0.185 0.000 0.845 113 R HN 0.500 nan 8.270 nan 0.000 0.430 114 A N 0.964 123.924 122.820 0.233 0.000 1.892 114 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 114 A C 2.040 179.751 177.584 0.212 0.000 1.188 114 A CA 1.414 53.590 52.037 0.231 0.000 0.631 114 A CB -0.607 18.564 19.000 0.284 0.000 0.822 114 A HN 0.266 nan 8.150 nan 0.000 0.447 115 L N -2.045 119.321 121.223 0.239 0.000 2.093 115 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 115 L C 2.130 178.971 176.870 -0.049 0.000 1.085 115 L CA 1.567 56.425 54.840 0.030 0.000 0.755 115 L CB -0.644 41.410 42.059 -0.009 0.000 0.904 115 L HN 0.600 nan 8.230 nan 0.000 0.435 116 W N -1.478 119.856 121.300 0.058 0.000 2.388 116 W HA -0.166 4.494 4.660 0.000 0.000 0.294 116 W C 2.326 178.842 176.519 -0.005 0.000 1.212 116 W CA 0.596 57.956 57.345 0.025 0.000 1.271 116 W CB -0.270 29.211 29.460 0.035 0.000 1.126 116 W HN 0.138 nan 8.180 nan 0.000 0.535 117 L N 0.350 121.709 121.223 0.227 0.000 1.989 117 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 117 L C 2.184 179.067 176.870 0.020 0.000 1.071 117 L CA 1.869 56.770 54.840 0.102 0.000 0.749 117 L CB -1.385 40.725 42.059 0.086 0.000 0.890 117 L HN 0.023 nan 8.230 nan 0.000 0.431 118 L N -1.697 119.527 121.223 0.002 0.000 2.013 118 L HA -0.297 4.043 4.340 -0.000 0.000 0.212 118 L C 2.429 179.251 176.870 -0.080 0.000 1.073 118 L CA 1.525 56.326 54.840 -0.064 0.000 0.753 118 L CB -0.550 41.443 42.059 -0.110 0.000 0.890 118 L HN 0.144 nan 8.230 nan 0.000 0.432 119 V N -0.339 119.533 119.914 -0.070 0.000 2.343 119 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 119 V C 2.678 178.768 176.094 -0.007 0.000 1.051 119 V CA 1.807 64.068 62.300 -0.065 0.000 1.036 119 V CB -0.951 30.807 31.823 -0.108 0.000 0.654 119 V HN 0.530 nan 8.190 nan 0.000 0.451 120 A N -0.205 122.638 122.820 0.038 0.000 1.877 120 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 120 A C 2.226 179.739 177.584 -0.119 0.000 1.186 120 A CA 1.851 53.888 52.037 0.000 0.000 0.620 120 A CB -0.534 18.475 19.000 0.016 0.000 0.822 120 A HN 0.485 nan 8.150 nan 0.000 0.443 121 L N -0.835 120.263 121.223 -0.210 0.000 1.970 121 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 121 L C 3.170 179.916 176.870 -0.208 0.000 1.071 121 L CA 1.392 55.968 54.840 -0.440 0.000 0.751 121 L CB -0.848 40.949 42.059 -0.437 0.000 0.889 121 L HN 0.460 nan 8.230 nan 0.000 0.432 122 A N 0.020 122.792 122.820 -0.079 0.000 1.948 122 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 122 A C 2.506 180.087 177.584 -0.006 0.000 1.177 122 A CA 2.088 54.120 52.037 -0.008 0.000 0.636 122 A CB -0.735 18.235 19.000 -0.050 0.000 0.815 122 A HN 0.477 nan 8.150 nan 0.000 0.449 123 A N -0.421 122.385 122.820 -0.024 0.000 1.877 123 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 123 A C 2.198 179.808 177.584 0.042 0.000 1.186 123 A CA 1.503 53.541 52.037 0.002 0.000 0.620 123 A CB -0.621 18.384 19.000 0.008 0.000 0.822 123 A HN 0.472 nan 8.150 nan 0.000 0.443 124 L N -0.610 120.626 121.223 0.022 0.000 1.994 124 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 124 L C 2.897 179.887 176.870 0.199 0.000 1.071 124 L CA 1.306 56.194 54.840 0.079 0.000 0.745 124 L CB -0.969 41.093 42.059 0.004 0.000 0.892 124 L HN 0.481 nan 8.230 nan 0.000 0.431 125 G N -0.143 108.819 108.800 0.270 0.000 2.469 125 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 125 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 125 G C 1.633 176.763 174.900 0.383 0.000 1.136 125 G CA 0.832 46.175 45.100 0.406 0.000 0.759 125 G HN 0.249 nan 8.290 nan 0.000 0.562 126 L N -0.520 120.855 121.223 0.254 0.000 2.131 126 L HA 0.138 4.478 4.340 -0.000 0.000 0.206 126 L C 2.853 179.954 176.870 0.385 0.000 1.087 126 L CA 0.182 55.180 54.840 0.263 0.000 0.767 126 L CB -0.221 41.877 42.059 0.066 0.000 0.917 126 L HN 0.189 nan 8.230 nan 0.000 0.441 127 L N -0.440 120.938 121.223 0.259 0.000 2.017 127 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 127 L C 2.864 179.877 176.870 0.239 0.000 1.073 127 L CA 1.264 56.243 54.840 0.233 0.000 0.745 127 L CB -0.645 41.502 42.059 0.147 0.000 0.894 127 L HN 0.230 nan 8.230 nan 0.000 0.432 128 A N -0.644 122.313 122.820 0.227 0.000 1.948 128 A HA -0.342 3.978 4.320 -0.000 0.000 0.220 128 A C 2.083 179.768 177.584 0.167 0.000 1.177 128 A CA 2.318 54.467 52.037 0.186 0.000 0.636 128 A CB -0.925 18.195 19.000 0.200 0.000 0.815 128 A HN 0.611 nan 8.150 nan 0.000 0.449 129 H N -2.411 116.740 119.070 0.136 0.000 2.333 129 H HA -0.001 4.555 4.556 -0.000 0.000 0.302 129 H C 1.618 176.884 175.328 -0.102 0.000 1.075 129 H CA 2.090 58.141 56.048 0.004 0.000 1.348 129 H CB -0.180 29.596 29.762 0.023 0.000 1.393 129 H HN 0.452 nan 8.280 nan 0.000 0.509 130 F N -1.048 119.019 119.950 0.195 0.000 2.262 130 F HA 0.013 4.540 4.527 -0.000 0.000 0.292 130 F C 2.122 177.946 175.800 0.039 0.000 1.081 130 F CA 0.067 58.136 58.000 0.115 0.000 1.355 130 F CB -0.195 38.903 39.000 0.163 0.000 1.069 130 F HN 0.155 nan 8.300 nan 0.000 0.506 131 L N 1.005 122.371 121.223 0.238 0.000 2.013 131 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 131 L C -0.656 176.263 176.870 0.081 0.000 1.073 131 L CA 2.269 57.193 54.840 0.141 0.000 0.753 131 L CB -1.881 40.248 42.059 0.117 0.000 0.890 131 L HN -0.075 nan 8.230 nan 0.000 0.432 132 P HA -0.257 nan 4.420 nan 0.000 0.214 132 P C 1.558 178.866 177.300 0.013 0.000 1.172 132 P CA 2.436 65.543 63.100 0.013 0.000 0.925 132 P CB -0.248 31.435 31.700 -0.028 0.000 0.793 133 A N -0.814 122.008 122.820 0.004 0.000 2.024 133 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 133 A C 2.266 179.876 177.584 0.045 0.000 1.164 133 A CA 2.130 54.175 52.037 0.014 0.000 0.643 133 A CB -1.500 17.502 19.000 0.003 0.000 0.806 133 A HN 0.234 nan 8.150 nan 0.000 0.451 134 A N -0.453 122.409 122.820 0.070 0.000 1.840 134 A HA 0.055 4.375 4.320 -0.000 0.000 0.214 134 A C 2.008 179.618 177.584 0.043 0.000 1.198 134 A CA 1.499 53.576 52.037 0.066 0.000 0.608 134 A CB -0.649 18.400 19.000 0.082 0.000 0.839 134 A HN 0.395 nan 8.150 nan 0.000 0.443 135 L N -0.070 121.177 121.223 0.040 0.000 2.127 135 L HA -0.166 4.174 4.340 -0.000 0.000 0.211 135 L C 2.656 179.538 176.870 0.021 0.000 1.089 135 L CA 1.960 56.817 54.840 0.029 0.000 0.757 135 L CB -0.530 41.546 42.059 0.028 0.000 0.899 135 L HN 0.489 nan 8.230 nan 0.000 0.434 136 R N -0.057 120.455 120.500 0.020 0.000 2.083 136 R HA -0.199 4.141 4.340 -0.000 0.000 0.237 136 R C 2.139 178.447 176.300 0.014 0.000 1.137 136 R CA 1.697 57.805 56.100 0.013 0.000 0.951 136 R CB -0.307 29.998 30.300 0.009 0.000 0.851 136 R HN 0.354 nan 8.270 nan 0.000 0.434 137 A N 0.553 123.385 122.820 0.019 0.000 1.968 137 A HA 0.031 4.351 4.320 -0.000 0.000 0.217 137 A C 2.309 179.903 177.584 0.017 0.000 1.169 137 A CA 1.336 53.384 52.037 0.019 0.000 0.638 137 A CB -0.468 18.547 19.000 0.025 0.000 0.812 137 A HN 0.558 nan 8.150 nan 0.000 0.446 138 A N -0.011 122.820 122.820 0.018 0.000 1.873 138 A HA -0.007 4.313 4.320 -0.000 0.000 0.215 138 A C 2.119 179.710 177.584 0.012 0.000 1.186 138 A CA 1.407 53.453 52.037 0.016 0.000 0.616 138 A CB -0.555 18.456 19.000 0.017 0.000 0.823 138 A HN 0.451 nan 8.150 nan 0.000 0.442 139 L N -0.766 120.464 121.223 0.012 0.000 2.093 139 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 139 L C 2.512 179.387 176.870 0.008 0.000 1.085 139 L CA 0.756 55.602 54.840 0.010 0.000 0.755 139 L CB -0.560 41.504 42.059 0.009 0.000 0.904 139 L HN 0.359 nan 8.230 nan 0.000 0.435 140 L N -0.257 120.972 121.223 0.009 0.000 2.079 140 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 140 L C 2.583 179.457 176.870 0.007 0.000 1.081 140 L CA 1.407 56.251 54.840 0.008 0.000 0.752 140 L CB -0.858 41.206 42.059 0.008 0.000 0.896 140 L HN 0.305 nan 8.230 nan 0.000 0.433 141 G N -0.644 108.161 108.800 0.008 0.000 2.424 141 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.214 141 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.214 141 G C 1.870 176.774 174.900 0.006 0.000 1.202 141 G CA 0.904 46.008 45.100 0.007 0.000 0.793 141 G HN 0.369 nan 8.290 nan 0.000 0.534 142 R N 0.352 120.856 120.500 0.007 0.000 2.285 142 R HA 0.345 4.685 4.340 -0.000 0.000 0.213 142 R C 2.352 178.656 176.300 0.005 0.000 1.068 142 R CA 1.221 57.325 56.100 0.006 0.000 1.004 142 R CB -0.954 29.350 30.300 0.006 0.000 0.873 142 R HN 0.473 nan 8.270 nan 0.000 0.467 143 L N -0.581 120.645 121.223 0.005 0.000 2.209 143 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 143 L C 3.414 180.286 176.870 0.004 0.000 1.094 143 L CA 1.090 55.933 54.840 0.005 0.000 0.790 143 L CB -0.454 41.608 42.059 0.005 0.000 0.932 143 L HN 0.541 nan 8.230 nan 0.000 0.447 144 R N 0.245 120.748 120.500 0.004 0.000 2.127 144 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 144 R C 2.095 178.397 176.300 0.004 0.000 1.134 144 R CA 2.105 58.207 56.100 0.004 0.000 0.975 144 R CB -2.150 28.153 30.300 0.004 0.000 0.865 144 R HN 0.545 nan 8.270 nan 0.000 0.447 145 T N 0.836 115.392 114.554 0.004 0.000 2.701 145 T HA 0.095 4.445 4.350 -0.000 0.000 0.263 145 T C 2.202 176.904 174.700 0.003 0.000 1.040 145 T CA 1.459 63.561 62.100 0.003 0.000 1.147 145 T CB -0.219 68.651 68.868 0.003 0.000 0.865 145 T HN 0.313 nan 8.240 nan 0.000 0.426 146 L N 0.492 121.717 121.223 0.003 0.000 2.127 146 L HA 0.121 4.461 4.340 -0.000 0.000 0.211 146 L C 1.804 178.675 176.870 0.003 0.000 1.089 146 L CA 0.836 55.678 54.840 0.003 0.000 0.757 146 L CB -0.934 41.127 42.059 0.003 0.000 0.899 146 L HN 0.546 nan 8.230 nan 0.000 0.434 147 L N 0.000 121.225 121.223 0.003 0.000 2.949 147 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 147 L CA 0.000 54.841 54.840 0.002 0.000 0.813 147 L CB 0.000 42.060 42.059 0.002 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502