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 1eyx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLDAFSRVIS NADAKAAYVG GSDLQALRTF ISDGNKRLDA VNYIVSNSSC DATA SEQUENCE IVSDAISGMI CENPGLITPG GXCYTNRRMA ACLRDGEIIL RYISYALLAG DATA SEQUENCE DSSVLEDRCL NGLKETYIAL GVPTNSTVRA VSIMKAAVGA FISNTASQRK DATA SEQUENCE GEVIEGDCSA LAAEIASYCD RISAAVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 L N 1.163 122.379 121.223 -0.012 0.000 2.286 2 L HA 0.803 5.144 4.340 0.000 0.000 0.265 2 L C -0.776 176.097 176.870 0.004 0.000 1.012 2 L CA -0.719 54.118 54.840 -0.005 0.000 0.818 2 L CB 1.866 43.925 42.059 0.000 0.000 1.337 2 L HN 0.899 nan 8.230 nan 0.000 0.438 3 D N -0.497 119.910 120.400 0.011 0.000 2.758 3 D HA 0.500 5.140 4.640 0.000 0.000 0.262 3 D C 0.712 177.025 176.300 0.020 0.000 1.113 3 D CA -0.176 53.841 54.000 0.028 0.000 1.114 3 D CB 0.782 41.595 40.800 0.022 0.000 1.363 3 D HN 0.451 nan 8.370 nan 0.000 0.617 4 A N -0.770 122.034 122.820 -0.027 0.000 1.917 4 A HA -0.096 4.224 4.320 0.000 0.000 0.219 4 A C 1.966 179.449 177.584 -0.169 0.000 1.182 4 A CA 1.331 53.262 52.037 -0.177 0.000 0.633 4 A CB -1.193 17.366 19.000 -0.734 0.000 0.819 4 A HN 0.516 nan 8.150 nan 0.000 0.448 5 F N 0.460 120.235 119.950 -0.292 0.000 2.219 5 F HA -0.076 4.451 4.527 0.000 0.000 0.294 5 F C 2.814 178.543 175.800 -0.117 0.000 1.086 5 F CA 1.110 58.990 58.000 -0.200 0.000 1.330 5 F CB -0.058 38.826 39.000 -0.193 0.000 1.047 5 F HN 0.308 nan 8.300 nan 0.000 0.495 6 S N 0.100 115.857 115.700 0.095 0.000 2.522 6 S HA -0.095 4.375 4.470 0.000 0.000 0.227 6 S C 1.773 176.377 174.600 0.007 0.000 0.986 6 S CA 0.389 58.609 58.200 0.034 0.000 0.929 6 S CB -0.338 62.870 63.200 0.014 0.000 0.769 6 S HN 0.253 nan 8.310 nan 0.000 0.529 7 R N 1.653 122.153 120.500 -0.001 0.000 2.148 7 R HA 0.194 4.534 4.340 0.000 0.000 0.223 7 R C 1.722 178.010 176.300 -0.019 0.000 1.088 7 R CA 1.158 57.253 56.100 -0.008 0.000 0.985 7 R CB -1.085 29.213 30.300 -0.003 0.000 0.880 7 R HN 0.303 nan 8.270 nan 0.000 0.451 8 V N 0.439 120.332 119.914 -0.035 0.000 2.407 8 V HA -0.137 3.983 4.120 0.000 0.000 0.245 8 V C 2.008 178.088 176.094 -0.024 0.000 1.041 8 V CA 1.177 63.453 62.300 -0.041 0.000 1.040 8 V CB -0.379 31.398 31.823 -0.076 0.000 0.671 8 V HN 0.214 nan 8.190 nan 0.000 0.455 9 I N 0.234 120.794 120.570 -0.017 0.000 2.264 9 I HA -0.187 3.983 4.170 0.000 0.000 0.248 9 I C 2.588 178.692 176.117 -0.022 0.000 1.111 9 I CA 1.431 62.721 61.300 -0.018 0.000 1.382 9 I CB -1.291 36.701 38.000 -0.013 0.000 1.060 9 I HN 0.225 nan 8.210 nan 0.000 0.418 10 S N 0.785 116.475 115.700 -0.017 0.000 2.368 10 S HA -0.123 4.347 4.470 0.000 0.000 0.224 10 S C 1.766 176.358 174.600 -0.014 0.000 1.029 10 S CA 1.123 59.314 58.200 -0.016 0.000 0.988 10 S CB -0.224 62.969 63.200 -0.011 0.000 0.838 10 S HN 0.492 nan 8.310 nan 0.000 0.462 11 N N 1.465 120.158 118.700 -0.012 0.000 2.270 11 N HA 0.074 4.815 4.740 0.000 0.000 0.181 11 N C 1.703 177.209 175.510 -0.008 0.000 1.016 11 N CA 1.038 54.083 53.050 -0.009 0.000 0.870 11 N CB -0.319 38.164 38.487 -0.008 0.000 0.979 11 N HN 0.395 nan 8.380 nan 0.000 0.431 12 A N 0.651 123.465 122.820 -0.011 0.000 2.016 12 A HA -0.105 4.215 4.320 0.000 0.000 0.217 12 A C 1.942 179.518 177.584 -0.014 0.000 1.162 12 A CA 1.299 53.332 52.037 -0.006 0.000 0.662 12 A CB -0.362 18.635 19.000 -0.004 0.000 0.812 12 A HN 0.206 nan 8.150 nan 0.000 0.450 13 D N 0.222 120.607 120.400 -0.025 0.000 2.144 13 D HA -0.037 4.603 4.640 0.000 0.000 0.199 13 D C 1.929 178.217 176.300 -0.019 0.000 0.984 13 D CA 1.421 55.402 54.000 -0.032 0.000 0.834 13 D CB -0.165 40.613 40.800 -0.037 0.000 0.955 13 D HN 0.315 nan 8.370 nan 0.000 0.465 14 A N 0.019 122.831 122.820 -0.013 0.000 2.076 14 A HA -0.156 4.164 4.320 0.000 0.000 0.220 14 A C 1.940 179.523 177.584 -0.002 0.000 1.160 14 A CA 1.297 53.329 52.037 -0.007 0.000 0.653 14 A CB -0.303 18.694 19.000 -0.005 0.000 0.801 14 A HN 0.268 nan 8.150 nan 0.000 0.455 15 K N -1.598 118.803 120.400 0.001 0.000 2.358 15 K HA 0.450 4.770 4.320 0.000 0.000 0.197 15 K C 0.563 177.172 176.600 0.014 0.000 1.025 15 K CA 0.449 56.741 56.287 0.009 0.000 1.104 15 K CB 0.231 32.738 32.500 0.013 0.000 0.855 15 K HN 0.595 nan 8.250 nan 0.000 0.531 16 A N 1.098 123.920 122.820 0.004 0.000 2.739 16 A HA -0.180 4.140 4.320 0.000 0.000 0.296 16 A C 0.098 177.706 177.584 0.041 0.000 1.488 16 A CA 0.792 52.833 52.037 0.005 0.000 0.746 16 A CB -1.962 17.046 19.000 0.013 0.000 1.047 16 A HN 0.370 nan 8.150 nan 0.000 0.477 17 A N 0.083 122.928 122.820 0.041 0.000 2.330 17 A HA 0.704 5.024 4.320 0.000 0.000 0.313 17 A C -0.099 177.554 177.584 0.115 0.000 1.124 17 A CA -0.652 51.450 52.037 0.109 0.000 0.774 17 A CB 0.483 19.529 19.000 0.077 0.000 1.198 17 A HN 0.952 nan 8.150 nan 0.000 0.465 18 Y N 0.870 121.169 120.300 -0.001 0.000 2.741 18 Y HA 0.133 4.683 4.550 0.000 0.000 0.351 18 Y C 0.975 176.874 175.900 -0.001 0.000 1.274 18 Y CA 0.575 58.676 58.100 0.000 0.000 1.482 18 Y CB 0.276 38.736 38.460 0.002 0.000 1.357 18 Y HN 0.373 nan 8.280 nan 0.000 0.657 19 V N 2.337 122.339 119.914 0.147 0.000 2.432 19 V HA 0.571 4.691 4.120 0.000 0.000 0.275 19 V C 0.589 176.734 176.094 0.084 0.000 1.043 19 V CA 0.085 62.434 62.300 0.081 0.000 0.925 19 V CB 0.682 32.529 31.823 0.040 0.000 0.985 19 V HN 0.953 nan 8.190 nan 0.000 0.466 20 G N 2.784 111.616 108.800 0.054 0.000 3.119 20 G HA2 0.547 4.508 3.960 0.000 0.000 0.206 20 G HA3 0.547 4.508 3.960 0.000 0.000 0.206 20 G C 1.023 175.934 174.900 0.019 0.000 1.313 20 G CA 0.099 45.221 45.100 0.037 0.000 1.010 20 G HN 0.822 nan 8.290 nan 0.000 0.578 21 G N -0.090 108.718 108.800 0.013 0.000 2.586 21 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 21 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 21 G C 2.078 176.979 174.900 0.001 0.000 1.216 21 G CA 2.142 47.246 45.100 0.007 0.000 0.786 21 G HN 0.779 nan 8.290 nan 0.000 0.583 22 S N 0.650 116.350 115.700 0.000 0.000 2.378 22 S HA -0.211 4.259 4.470 0.000 0.000 0.229 22 S C 2.002 176.595 174.600 -0.012 0.000 1.052 22 S CA 2.281 60.479 58.200 -0.004 0.000 1.084 22 S CB -0.502 62.698 63.200 -0.001 0.000 0.950 22 S HN 0.541 nan 8.310 nan 0.000 0.440 23 D N 0.176 120.567 120.400 -0.014 0.000 2.249 23 D HA 0.001 4.641 4.640 0.000 0.000 0.205 23 D C 1.845 178.113 176.300 -0.053 0.000 0.962 23 D CA 0.331 54.311 54.000 -0.033 0.000 0.860 23 D CB -0.291 40.492 40.800 -0.027 0.000 0.955 23 D HN 0.314 nan 8.370 nan 0.000 0.505 24 L N 1.178 122.383 121.223 -0.031 0.000 2.141 24 L HA -0.125 4.215 4.340 0.000 0.000 0.209 24 L C 2.343 179.193 176.870 -0.034 0.000 1.094 24 L CA 1.382 56.203 54.840 -0.031 0.000 0.763 24 L CB -0.698 41.362 42.059 0.002 0.000 0.908 24 L HN -0.147 nan 8.230 nan 0.000 0.437 25 Q N -0.321 119.466 119.800 -0.022 0.000 2.014 25 Q HA -0.198 4.142 4.340 0.000 0.000 0.207 25 Q C 2.289 178.278 176.000 -0.019 0.000 0.993 25 Q CA 2.473 58.269 55.803 -0.012 0.000 0.850 25 Q CB -0.594 28.140 28.738 -0.006 0.000 0.916 25 Q HN 0.508 nan 8.270 nan 0.000 0.417 26 A N -0.218 122.581 122.820 -0.035 0.000 1.940 26 A HA -0.148 4.172 4.320 0.000 0.000 0.219 26 A C 2.101 179.648 177.584 -0.063 0.000 1.176 26 A CA 1.540 53.557 52.037 -0.034 0.000 0.631 26 A CB -0.749 18.225 19.000 -0.044 0.000 0.814 26 A HN 0.446 nan 8.150 nan 0.000 0.446 27 L N -1.308 119.812 121.223 -0.171 0.000 2.291 27 L HA -0.079 4.261 4.340 0.000 0.000 0.214 27 L C 2.715 179.525 176.870 -0.100 0.000 1.120 27 L CA 0.586 55.197 54.840 -0.381 0.000 0.799 27 L CB -0.413 41.254 42.059 -0.653 0.000 0.925 27 L HN 0.339 nan 8.230 nan 0.000 0.446 28 R N -0.553 119.942 120.500 -0.008 0.000 2.090 28 R HA -0.050 4.290 4.340 0.000 0.000 0.228 28 R C 2.163 178.520 176.300 0.094 0.000 1.110 28 R CA 1.490 57.631 56.100 0.069 0.000 0.973 28 R CB -0.550 29.777 30.300 0.045 0.000 0.869 28 R HN 0.285 nan 8.270 nan 0.000 0.440 29 T N 1.183 115.780 114.554 0.073 0.000 2.867 29 T HA -0.109 4.241 4.350 0.000 0.000 0.268 29 T C 1.400 176.160 174.700 0.100 0.000 1.057 29 T CA 0.873 63.014 62.100 0.068 0.000 1.136 29 T CB -0.285 68.608 68.868 0.042 0.000 0.874 29 T HN 0.145 nan 8.240 nan 0.000 0.466 30 F N 1.833 121.783 119.950 0.001 0.000 2.091 30 F HA -0.180 4.347 4.527 0.000 0.000 0.299 30 F C 1.899 177.772 175.800 0.122 0.000 1.103 30 F CA 1.190 59.222 58.000 0.053 0.000 1.228 30 F CB -0.194 38.814 39.000 0.013 0.000 0.984 30 F HN 0.034 nan 8.300 nan 0.000 0.477 31 I N -0.248 120.559 120.570 0.395 0.000 2.113 31 I HA -0.270 3.900 4.170 0.000 0.000 0.238 31 I C 2.545 178.731 176.117 0.116 0.000 1.070 31 I CA 1.452 62.918 61.300 0.276 0.000 1.332 31 I CB -1.813 36.345 38.000 0.262 0.000 1.044 31 I HN 0.088 nan 8.210 nan 0.000 0.402 32 S N 0.947 116.701 115.700 0.089 0.000 2.380 32 S HA -0.235 4.235 4.470 0.000 0.000 0.229 32 S C 1.406 176.011 174.600 0.008 0.000 1.050 32 S CA 1.981 60.207 58.200 0.043 0.000 1.100 32 S CB -0.371 62.851 63.200 0.037 0.000 0.984 32 S HN 0.456 nan 8.310 nan 0.000 0.434 33 D N 0.328 120.715 120.400 -0.022 0.000 2.340 33 D HA 0.199 4.839 4.640 0.000 0.000 0.220 33 D C 1.750 177.981 176.300 -0.114 0.000 1.039 33 D CA 0.286 54.249 54.000 -0.062 0.000 0.866 33 D CB -0.555 40.201 40.800 -0.073 0.000 0.913 33 D HN 0.438 nan 8.370 nan 0.000 0.523 34 G N 0.909 109.642 108.800 -0.111 0.000 2.499 34 G HA2 -0.283 3.677 3.960 0.000 0.000 0.221 34 G HA3 -0.283 3.677 3.960 0.000 0.000 0.221 34 G C 1.629 176.469 174.900 -0.099 0.000 1.109 34 G CA 0.435 45.448 45.100 -0.144 0.000 0.749 34 G HN 0.227 nan 8.290 nan 0.000 0.568 35 N N 0.252 118.913 118.700 -0.064 0.000 2.376 35 N HA 0.013 4.753 4.740 0.000 0.000 0.177 35 N C 2.113 177.579 175.510 -0.073 0.000 1.024 35 N CA 0.475 53.493 53.050 -0.053 0.000 0.893 35 N CB -0.050 38.421 38.487 -0.027 0.000 0.980 35 N HN 0.395 nan 8.380 nan 0.000 0.439 36 K N 0.919 121.273 120.400 -0.077 0.000 2.097 36 K HA -0.065 4.255 4.320 0.000 0.000 0.205 36 K C 2.026 178.550 176.600 -0.126 0.000 1.050 36 K CA 0.566 56.805 56.287 -0.080 0.000 0.938 36 K CB 0.041 32.509 32.500 -0.053 0.000 0.718 36 K HN 0.114 nan 8.250 nan 0.000 0.442 37 R N 1.585 121.998 120.500 -0.144 0.000 2.073 37 R HA -0.090 4.250 4.340 0.000 0.000 0.234 37 R C 2.253 178.471 176.300 -0.137 0.000 1.134 37 R CA 1.102 57.109 56.100 -0.154 0.000 0.952 37 R CB -0.246 29.911 30.300 -0.239 0.000 0.850 37 R HN 0.125 nan 8.270 nan 0.000 0.433 38 L N 0.647 121.795 121.223 -0.124 0.000 2.083 38 L HA -0.202 4.138 4.340 0.000 0.000 0.209 38 L C 1.972 178.727 176.870 -0.191 0.000 1.083 38 L CA 1.249 56.022 54.840 -0.111 0.000 0.752 38 L CB -0.524 41.491 42.059 -0.073 0.000 0.899 38 L HN 0.289 nan 8.230 nan 0.000 0.433 39 D N 0.107 120.350 120.400 -0.261 0.000 2.084 39 D HA -0.120 4.520 4.640 0.000 0.000 0.196 39 D C 2.240 177.961 176.300 -0.966 0.000 0.985 39 D CA 1.477 55.171 54.000 -0.510 0.000 0.826 39 D CB -0.023 40.549 40.800 -0.381 0.000 0.978 39 D HN 0.244 nan 8.370 nan 0.000 0.456 40 A N 0.719 123.163 122.820 -0.628 0.000 1.892 40 A HA -0.203 4.117 4.320 0.000 0.000 0.218 40 A C 2.544 179.974 177.584 -0.257 0.000 1.188 40 A CA 1.915 53.698 52.037 -0.424 0.000 0.631 40 A CB -0.951 17.979 19.000 -0.118 0.000 0.822 40 A HN 0.169 nan 8.150 nan 0.000 0.447 41 V N 0.676 120.483 119.914 -0.178 0.000 2.392 41 V HA -0.266 3.854 4.120 0.000 0.000 0.249 41 V C 2.392 178.431 176.094 -0.091 0.000 1.059 41 V CA 2.292 64.543 62.300 -0.082 0.000 1.051 41 V CB -1.141 30.654 31.823 -0.047 0.000 0.658 41 V HN 0.654 nan 8.190 nan 0.000 0.455 42 N N -0.519 118.078 118.700 -0.170 0.000 2.188 42 N HA -0.145 4.595 4.740 0.000 0.000 0.184 42 N C 1.664 177.189 175.510 0.026 0.000 1.018 42 N CA 1.187 54.181 53.050 -0.094 0.000 0.858 42 N CB -0.296 38.124 38.487 -0.113 0.000 0.989 42 N HN 0.511 nan 8.380 nan 0.000 0.426 43 Y N 0.619 120.911 120.300 -0.014 0.000 2.333 43 Y HA -0.029 4.521 4.550 0.000 0.000 0.290 43 Y C 2.056 177.918 175.900 -0.064 0.000 1.144 43 Y CA 0.278 58.367 58.100 -0.019 0.000 1.228 43 Y CB -0.604 37.898 38.460 0.070 0.000 0.985 43 Y HN 0.138 nan 8.280 nan 0.000 0.542 44 I N -0.640 119.996 120.570 0.110 0.000 2.206 44 I HA -0.175 3.995 4.170 0.000 0.000 0.239 44 I C 2.337 178.430 176.117 -0.039 0.000 1.078 44 I CA 1.271 62.597 61.300 0.044 0.000 1.367 44 I CB -0.723 37.304 38.000 0.045 0.000 1.078 44 I HN 0.083 nan 8.210 nan 0.000 0.413 45 V N -2.285 117.603 119.914 -0.044 0.000 3.026 45 V HA -0.135 3.985 4.120 0.000 0.000 0.265 45 V C 2.048 178.099 176.094 -0.072 0.000 1.121 45 V CA 1.887 64.148 62.300 -0.064 0.000 1.142 45 V CB -0.281 31.507 31.823 -0.058 0.000 0.730 45 V HN 0.276 nan 8.190 nan 0.000 0.503 46 S N 1.282 116.933 115.700 -0.080 0.000 2.478 46 S HA 0.146 4.616 4.470 0.000 0.000 0.222 46 S C 1.221 175.704 174.600 -0.194 0.000 1.008 46 S CA 0.900 59.039 58.200 -0.101 0.000 0.928 46 S CB -0.263 62.906 63.200 -0.052 0.000 0.781 46 S HN 0.861 nan 8.310 nan 0.000 0.518 47 N N 0.448 118.970 118.700 -0.297 0.000 2.377 47 N HA 0.115 4.855 4.740 0.000 0.000 0.259 47 N C 0.539 175.912 175.510 -0.227 0.000 1.332 47 N CA 0.227 53.032 53.050 -0.409 0.000 0.877 47 N CB 0.882 38.722 38.487 -1.079 0.000 1.299 47 N HN 0.257 nan 8.380 nan 0.000 0.501 48 S N -0.315 115.307 115.700 -0.129 0.000 2.423 48 S HA -0.056 4.414 4.470 0.000 0.000 0.231 48 S C 2.017 176.597 174.600 -0.034 0.000 1.014 48 S CA 0.762 58.926 58.200 -0.061 0.000 0.965 48 S CB -0.026 63.137 63.200 -0.061 0.000 0.785 48 S HN 0.099 nan 8.310 nan 0.000 0.495 49 S N 1.068 116.741 115.700 -0.044 0.000 2.355 49 S HA -0.123 4.348 4.470 0.000 0.000 0.222 49 S C 2.279 176.880 174.600 0.002 0.000 1.031 49 S CA 1.181 59.369 58.200 -0.020 0.000 0.993 49 S CB -0.759 62.426 63.200 -0.025 0.000 0.859 49 S HN 0.852 nan 8.310 nan 0.000 0.453 50 C N 1.740 121.040 119.300 0.000 0.000 2.440 50 C HA 0.087 4.547 4.460 0.000 0.000 0.278 50 C C 2.324 177.375 174.990 0.102 0.000 1.295 50 C CA 0.185 59.234 59.018 0.052 0.000 1.738 50 C CB -1.537 26.244 27.740 0.068 0.000 1.987 50 C HN 0.590 nan 8.230 nan 0.000 0.492 51 I N 1.139 121.779 120.570 0.118 0.000 2.286 51 I HA -0.115 4.055 4.170 0.000 0.000 0.248 51 I C 2.660 178.832 176.117 0.093 0.000 1.115 51 I CA 1.377 62.773 61.300 0.160 0.000 1.392 51 I CB -0.497 37.608 38.000 0.174 0.000 1.065 51 I HN 0.242 nan 8.210 nan 0.000 0.418 52 V N 0.744 120.694 119.914 0.060 0.000 2.346 52 V HA -0.197 3.923 4.120 0.000 0.000 0.244 52 V C 2.686 178.805 176.094 0.041 0.000 1.037 52 V CA 1.984 64.312 62.300 0.046 0.000 1.029 52 V CB -0.452 31.390 31.823 0.032 0.000 0.663 52 V HN 0.572 nan 8.190 nan 0.000 0.454 53 S N 0.354 116.076 115.700 0.037 0.000 2.368 53 S HA -0.309 4.161 4.470 0.000 0.000 0.225 53 S C 1.755 176.376 174.600 0.035 0.000 1.030 53 S CA 2.054 60.272 58.200 0.031 0.000 0.999 53 S CB -0.701 62.515 63.200 0.026 0.000 0.844 53 S HN 0.665 nan 8.310 nan 0.000 0.459 54 D N 1.737 122.165 120.400 0.047 0.000 2.178 54 D HA 0.040 4.680 4.640 0.000 0.000 0.201 54 D C 1.965 178.287 176.300 0.037 0.000 0.980 54 D CA 1.195 55.221 54.000 0.044 0.000 0.842 54 D CB -0.393 40.443 40.800 0.060 0.000 0.948 54 D HN 0.537 nan 8.370 nan 0.000 0.472 55 A N -0.018 122.827 122.820 0.042 0.000 1.898 55 A HA -0.007 4.313 4.320 0.000 0.000 0.214 55 A C 1.964 179.566 177.584 0.029 0.000 1.183 55 A CA 0.581 52.640 52.037 0.036 0.000 0.622 55 A CB -0.373 18.654 19.000 0.045 0.000 0.824 55 A HN 0.234 nan 8.150 nan 0.000 0.444 56 I N -0.002 120.586 120.570 0.029 0.000 2.315 56 I HA -0.117 4.053 4.170 0.000 0.000 0.248 56 I C 2.562 178.690 176.117 0.018 0.000 1.117 56 I CA 1.387 62.700 61.300 0.022 0.000 1.404 56 I CB -1.491 36.521 38.000 0.021 0.000 1.071 56 I HN 0.241 nan 8.210 nan 0.000 0.419 57 S N 0.568 116.279 115.700 0.020 0.000 2.368 57 S HA -0.078 4.392 4.470 0.000 0.000 0.224 57 S C 2.164 176.773 174.600 0.015 0.000 1.029 57 S CA 1.328 59.539 58.200 0.017 0.000 0.988 57 S CB -0.550 62.661 63.200 0.018 0.000 0.838 57 S HN 0.558 nan 8.310 nan 0.000 0.462 58 G N 1.533 110.343 108.800 0.016 0.000 2.421 58 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 58 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 58 G C 1.410 176.317 174.900 0.011 0.000 1.171 58 G CA 1.001 46.109 45.100 0.013 0.000 0.775 58 G HN 0.535 nan 8.290 nan 0.000 0.543 59 M N 0.070 119.678 119.600 0.013 0.000 2.346 59 M HA 0.011 4.491 4.480 0.000 0.000 0.263 59 M C 2.050 178.354 176.300 0.008 0.000 1.064 59 M CA 1.419 56.725 55.300 0.010 0.000 1.083 59 M CB -0.221 32.386 32.600 0.010 0.000 1.399 59 M HN 0.311 nan 8.290 nan 0.000 0.435 60 I N -0.272 120.303 120.570 0.010 0.000 2.628 60 I HA -0.176 3.994 4.170 0.000 0.000 0.255 60 I C 2.781 178.903 176.117 0.010 0.000 1.119 60 I CA 0.558 61.865 61.300 0.010 0.000 1.448 60 I CB -0.600 37.408 38.000 0.014 0.000 1.133 60 I HN 0.549 nan 8.210 nan 0.000 0.438 61 C N 0.629 119.935 119.300 0.009 0.000 2.419 61 C HA -0.058 4.402 4.460 0.000 0.000 0.281 61 C C 2.206 177.200 174.990 0.005 0.000 1.336 61 C CA 0.509 59.532 59.018 0.008 0.000 1.770 61 C CB -1.250 26.494 27.740 0.008 0.000 1.929 61 C HN 0.469 nan 8.230 nan 0.000 0.509 62 E N 0.709 120.912 120.200 0.005 0.000 2.385 62 E HA 0.011 4.361 4.350 0.000 0.000 0.194 62 E C 0.163 176.764 176.600 0.002 0.000 1.013 62 E CA 0.418 56.820 56.400 0.003 0.000 0.866 62 E CB -0.086 29.616 29.700 0.004 0.000 0.832 62 E HN 0.636 nan 8.360 nan 0.000 0.500 63 N N 0.219 118.921 118.700 0.003 0.000 2.727 63 N HA 0.127 4.867 4.740 0.000 0.000 0.252 63 N C -2.391 173.121 175.510 0.003 0.000 1.283 63 N CA -2.003 51.048 53.050 0.001 0.000 0.782 63 N CB 1.106 39.593 38.487 0.000 0.000 1.199 63 N HN -0.232 nan 8.380 nan 0.000 0.520 64 P HA 0.026 nan 4.420 nan 0.000 0.222 64 P C 1.302 178.603 177.300 0.003 0.000 1.147 64 P CA 0.705 63.808 63.100 0.005 0.000 0.790 64 P CB 0.167 31.868 31.700 0.002 0.000 0.780 65 G N -0.351 108.447 108.800 -0.004 0.000 2.498 65 G HA2 -0.197 3.763 3.960 0.000 0.000 0.219 65 G HA3 -0.197 3.763 3.960 0.000 0.000 0.219 65 G C 1.401 176.297 174.900 -0.007 0.000 1.119 65 G CA 0.224 45.316 45.100 -0.013 0.000 0.766 65 G HN 0.265 nan 8.290 nan 0.000 0.552 66 L N 0.488 121.715 121.223 0.006 0.000 2.156 66 L HA 0.152 4.492 4.340 0.000 0.000 0.208 66 L C 2.306 179.205 176.870 0.049 0.000 1.095 66 L CA 0.667 55.517 54.840 0.017 0.000 0.770 66 L CB -0.035 42.030 42.059 0.010 0.000 0.914 66 L HN 0.408 nan 8.230 nan 0.000 0.439 67 I N -4.696 115.908 120.570 0.057 0.000 3.891 67 I HA 0.185 4.355 4.170 0.000 0.000 0.331 67 I C 0.162 176.360 176.117 0.136 0.000 1.406 67 I CA -0.116 61.252 61.300 0.113 0.000 1.139 67 I CB -0.126 37.923 38.000 0.083 0.000 1.056 67 I HN -0.131 nan 8.210 nan 0.000 0.399 68 T N 3.087 117.656 114.554 0.025 0.000 2.907 68 T HA 0.364 4.714 4.350 0.000 0.000 0.284 68 T C -2.505 171.973 174.700 -0.369 0.000 1.004 68 T CA -1.032 60.998 62.100 -0.117 0.000 1.063 68 T CB 1.478 70.292 68.868 -0.089 0.000 0.992 68 T HN 0.004 nan 8.240 nan 0.000 0.483 69 P HA 0.158 nan 4.420 nan 0.000 0.247 69 P C 0.744 177.812 177.300 -0.386 0.000 1.147 69 P CA 0.970 63.508 63.100 -0.938 0.000 0.964 69 P CB -0.284 31.038 31.700 -0.630 0.000 0.944 70 G N 2.166 110.820 108.800 -0.243 0.000 2.421 70 G HA2 -0.086 3.874 3.960 0.000 0.000 0.188 70 G HA3 -0.086 3.874 3.960 0.000 0.000 0.188 70 G C 0.536 175.415 174.900 -0.034 0.000 1.001 70 G CA -0.228 44.818 45.100 -0.092 0.000 0.693 70 G HN 0.769 nan 8.290 nan 0.000 0.479 74 Y N 3.633 123.923 120.300 -0.016 0.000 2.335 74 Y HA 0.513 5.064 4.550 0.000 0.000 0.331 74 Y C 0.662 176.557 175.900 -0.008 0.000 1.094 74 Y CA 1.721 59.815 58.100 -0.010 0.000 1.253 74 Y CB 0.427 38.881 38.460 -0.010 0.000 1.203 74 Y HN 0.688 nan 8.280 nan 0.000 0.508 75 T N 1.068 115.250 114.554 -0.620 0.000 0.541 75 T HA -0.197 4.153 4.350 0.000 0.000 0.774 75 T C 0.250 174.821 174.700 -0.214 0.000 0.992 75 T CA 0.149 61.948 62.100 -0.503 0.000 4.077 75 T CB -1.223 67.393 68.868 -0.421 0.000 2.303 75 T HN 0.861 nan 8.240 nan 0.000 0.398 76 N N 0.427 119.030 118.700 -0.161 0.000 2.149 76 N HA -0.110 4.630 4.740 0.000 0.000 0.188 76 N C 2.135 177.605 175.510 -0.067 0.000 1.019 76 N CA 1.315 54.311 53.050 -0.089 0.000 0.857 76 N CB -0.165 38.280 38.487 -0.070 0.000 0.997 76 N HN 0.603 nan 8.380 nan 0.000 0.426 77 R N 1.173 121.628 120.500 -0.075 0.000 2.115 77 R HA -0.006 4.334 4.340 0.000 0.000 0.230 77 R C 1.578 177.856 176.300 -0.038 0.000 1.111 77 R CA 1.060 57.130 56.100 -0.049 0.000 0.976 77 R CB 0.134 30.404 30.300 -0.049 0.000 0.870 77 R HN 0.281 nan 8.270 nan 0.000 0.445 78 R N -0.482 119.989 120.500 -0.049 0.000 2.100 78 R HA -0.021 4.319 4.340 0.000 0.000 0.220 78 R C 2.193 178.479 176.300 -0.022 0.000 1.091 78 R CA 0.952 57.034 56.100 -0.029 0.000 0.986 78 R CB -0.302 29.986 30.300 -0.020 0.000 0.888 78 R HN 0.166 nan 8.270 nan 0.000 0.444 79 M N 1.363 120.945 119.600 -0.029 0.000 2.132 79 M HA -0.013 4.467 4.480 0.000 0.000 0.263 79 M C 2.150 178.444 176.300 -0.009 0.000 1.065 79 M CA 1.781 57.071 55.300 -0.016 0.000 1.122 79 M CB -0.223 32.366 32.600 -0.018 0.000 1.365 79 M HN 0.108 nan 8.290 nan 0.000 0.411 80 A N -0.301 122.512 122.820 -0.013 0.000 1.969 80 A HA 0.117 4.438 4.320 0.000 0.000 0.218 80 A C 2.315 179.902 177.584 0.005 0.000 1.169 80 A CA 1.759 53.793 52.037 -0.004 0.000 0.635 80 A CB -1.277 17.718 19.000 -0.009 0.000 0.810 80 A HN 0.654 nan 8.150 nan 0.000 0.445 81 A N -1.301 121.522 122.820 0.004 0.000 1.968 81 A HA -0.116 4.204 4.320 0.000 0.000 0.217 81 A C 2.329 179.928 177.584 0.025 0.000 1.169 81 A CA 1.442 53.489 52.037 0.018 0.000 0.638 81 A CB -1.219 17.790 19.000 0.015 0.000 0.812 81 A HN 0.802 nan 8.150 nan 0.000 0.446 82 C N -0.731 118.575 119.300 0.009 0.000 2.457 82 C HA 0.091 4.551 4.460 0.000 0.000 0.278 82 C C 2.529 177.533 174.990 0.024 0.000 1.309 82 C CA 0.979 60.001 59.018 0.007 0.000 1.735 82 C CB -1.510 26.222 27.740 -0.014 0.000 1.992 82 C HN 0.565 nan 8.230 nan 0.000 0.493 83 L N 0.662 121.896 121.223 0.019 0.000 2.083 83 L HA -0.099 4.241 4.340 0.000 0.000 0.209 83 L C 3.027 179.915 176.870 0.031 0.000 1.083 83 L CA 1.826 56.679 54.840 0.023 0.000 0.752 83 L CB -0.703 41.365 42.059 0.015 0.000 0.899 83 L HN 0.388 nan 8.230 nan 0.000 0.433 84 R N -0.022 120.498 120.500 0.033 0.000 2.092 84 R HA -0.180 4.160 4.340 0.000 0.000 0.231 84 R C 1.689 178.026 176.300 0.063 0.000 1.119 84 R CA 1.840 57.965 56.100 0.041 0.000 0.970 84 R CB -0.090 30.234 30.300 0.039 0.000 0.864 84 R HN 0.295 nan 8.270 nan 0.000 0.440 85 D N -0.754 119.694 120.400 0.079 0.000 2.183 85 D HA -0.050 4.590 4.640 0.000 0.000 0.203 85 D C 1.645 178.012 176.300 0.111 0.000 0.969 85 D CA 1.367 55.438 54.000 0.119 0.000 0.842 85 D CB -0.327 40.573 40.800 0.166 0.000 0.957 85 D HN 0.469 nan 8.370 nan 0.000 0.484 86 G N 0.238 109.087 108.800 0.082 0.000 2.421 86 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 86 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 86 G C 1.461 176.394 174.900 0.056 0.000 1.143 86 G CA 0.437 45.579 45.100 0.070 0.000 0.784 86 G HN 0.291 nan 8.290 nan 0.000 0.541 87 E N -0.113 120.113 120.200 0.045 0.000 2.112 87 E HA 0.007 4.357 4.350 0.000 0.000 0.190 87 E C 2.403 179.012 176.600 0.014 0.000 0.979 87 E CA 0.249 56.661 56.400 0.019 0.000 0.814 87 E CB -0.086 29.621 29.700 0.011 0.000 0.762 87 E HN 0.484 nan 8.360 nan 0.000 0.460 88 I N 0.826 121.430 120.570 0.057 0.000 2.315 88 I HA -0.240 3.930 4.170 0.000 0.000 0.248 88 I C 2.265 178.488 176.117 0.177 0.000 1.117 88 I CA 0.762 62.125 61.300 0.105 0.000 1.404 88 I CB -0.090 38.013 38.000 0.172 0.000 1.071 88 I HN 0.171 nan 8.210 nan 0.000 0.419 89 I N 0.182 120.840 120.570 0.147 0.000 2.179 89 I HA -0.288 3.882 4.170 0.000 0.000 0.242 89 I C 2.451 178.632 176.117 0.105 0.000 1.088 89 I CA 1.277 62.666 61.300 0.148 0.000 1.357 89 I CB -0.228 37.839 38.000 0.112 0.000 1.051 89 I HN 0.238 nan 8.210 nan 0.000 0.409 90 L N 0.848 122.101 121.223 0.049 0.000 2.201 90 L HA -0.134 4.206 4.340 0.000 0.000 0.212 90 L C 2.496 179.315 176.870 -0.085 0.000 1.105 90 L CA 1.539 56.386 54.840 0.010 0.000 0.775 90 L CB -0.586 41.480 42.059 0.013 0.000 0.913 90 L HN 0.071 nan 8.230 nan 0.000 0.440 91 R N -2.048 118.350 120.500 -0.170 0.000 2.090 91 R HA -0.167 4.173 4.340 0.000 0.000 0.228 91 R C 2.020 177.891 176.300 -0.715 0.000 1.110 91 R CA 1.494 57.308 56.100 -0.477 0.000 0.973 91 R CB -0.374 29.618 30.300 -0.513 0.000 0.869 91 R HN 0.395 nan 8.270 nan 0.000 0.440 92 Y N 0.324 120.478 120.300 -0.244 0.000 2.373 92 Y HA -0.014 4.536 4.550 0.000 0.000 0.293 92 Y C 1.892 177.755 175.900 -0.063 0.000 1.129 92 Y CA 0.906 58.974 58.100 -0.054 0.000 1.226 92 Y CB 0.073 38.561 38.460 0.047 0.000 1.000 92 Y HN 0.045 nan 8.280 nan 0.000 0.549 93 I N -1.126 119.476 120.570 0.053 0.000 2.252 93 I HA -0.307 3.863 4.170 0.000 0.000 0.245 93 I C 2.593 178.713 176.117 0.004 0.000 1.102 93 I CA 1.690 63.015 61.300 0.043 0.000 1.385 93 I CB -0.460 37.594 38.000 0.090 0.000 1.064 93 I HN 0.173 nan 8.210 nan 0.000 0.414 94 S N 0.249 115.898 115.700 -0.085 0.000 2.402 94 S HA -0.183 4.287 4.470 0.000 0.000 0.229 94 S C 2.173 176.754 174.600 -0.031 0.000 1.021 94 S CA 0.916 59.064 58.200 -0.088 0.000 0.974 94 S CB -0.392 62.697 63.200 -0.187 0.000 0.800 94 S HN 0.346 nan 8.310 nan 0.000 0.484 95 Y N 1.986 122.261 120.300 -0.043 0.000 2.145 95 Y HA 0.163 4.713 4.550 0.000 0.000 0.286 95 Y C 3.023 178.896 175.900 -0.045 0.000 1.145 95 Y CA 0.230 58.302 58.100 -0.048 0.000 1.148 95 Y CB -1.395 37.031 38.460 -0.058 0.000 0.981 95 Y HN 0.406 nan 8.280 nan 0.000 0.507 96 A N -0.582 122.265 122.820 0.045 0.000 2.015 96 A HA -0.128 4.192 4.320 0.000 0.000 0.219 96 A C 2.241 179.758 177.584 -0.111 0.000 1.163 96 A CA 1.386 53.295 52.037 -0.214 0.000 0.646 96 A CB -0.957 17.630 19.000 -0.688 0.000 0.806 96 A HN 0.418 nan 8.150 nan 0.000 0.448 97 L N -1.188 120.073 121.223 0.063 0.000 2.109 97 L HA 0.042 4.382 4.340 0.000 0.000 0.207 97 L C 2.131 179.112 176.870 0.185 0.000 1.086 97 L CA 1.442 56.422 54.840 0.234 0.000 0.760 97 L CB -0.321 41.856 42.059 0.197 0.000 0.910 97 L HN 0.334 nan 8.230 nan 0.000 0.437 98 L N -0.638 120.674 121.223 0.148 0.000 2.156 98 L HA 0.060 4.400 4.340 0.000 0.000 0.208 98 L C 2.249 179.253 176.870 0.224 0.000 1.095 98 L CA 1.722 56.653 54.840 0.150 0.000 0.770 98 L CB -0.483 41.654 42.059 0.128 0.000 0.914 98 L HN 0.248 nan 8.230 nan 0.000 0.439 99 A N -1.378 121.566 122.820 0.206 0.000 2.095 99 A HA 0.393 4.713 4.320 0.000 0.000 0.212 99 A C 1.662 179.423 177.584 0.295 0.000 1.162 99 A CA 0.542 52.701 52.037 0.203 0.000 0.753 99 A CB -0.496 18.560 19.000 0.093 0.000 0.840 99 A HN 0.676 nan 8.150 nan 0.000 0.468 100 G N -0.857 108.161 108.800 0.364 0.000 2.176 100 G HA2 -0.195 3.765 3.960 0.000 0.000 0.252 100 G HA3 -0.195 3.765 3.960 0.000 0.000 0.252 100 G C -0.303 174.774 174.900 0.295 0.000 1.024 100 G CA 0.453 45.828 45.100 0.460 0.000 0.755 100 G HN 0.630 nan 8.290 nan 0.000 0.507 101 D N -1.387 119.119 120.400 0.176 0.000 2.736 101 D HA 0.465 5.105 4.640 0.000 0.000 0.223 101 D C 1.177 177.432 176.300 -0.075 0.000 1.231 101 D CA 0.178 54.238 54.000 0.100 0.000 0.818 101 D CB 1.357 42.193 40.800 0.060 0.000 1.587 101 D HN 0.284 nan 8.370 nan 0.000 0.463 102 S N 0.529 116.209 115.700 -0.033 0.000 2.575 102 S HA -0.063 4.407 4.470 0.000 0.000 0.215 102 S C 1.739 176.314 174.600 -0.042 0.000 0.966 102 S CA 0.804 58.935 58.200 -0.115 0.000 0.911 102 S CB 0.284 63.519 63.200 0.058 0.000 0.780 102 S HN 0.349 nan 8.310 nan 0.000 0.514 103 S N 1.110 116.803 115.700 -0.013 0.000 2.387 103 S HA -0.109 4.361 4.470 0.000 0.000 0.230 103 S C 1.725 176.318 174.600 -0.011 0.000 1.035 103 S CA 1.560 59.756 58.200 -0.007 0.000 1.014 103 S CB -0.667 62.532 63.200 -0.001 0.000 0.836 103 S HN 0.486 nan 8.310 nan 0.000 0.466 104 V N 0.833 120.748 119.914 0.002 0.000 2.788 104 V HA 0.135 4.255 4.120 0.000 0.000 0.251 104 V C 2.137 178.279 176.094 0.081 0.000 1.068 104 V CA 1.419 63.750 62.300 0.051 0.000 1.090 104 V CB -0.070 31.803 31.823 0.083 0.000 0.710 104 V HN 0.642 nan 8.190 nan 0.000 0.467 105 L N -0.085 121.161 121.223 0.039 0.000 2.179 105 L HA 0.054 4.394 4.340 0.000 0.000 0.208 105 L C 2.090 178.885 176.870 -0.124 0.000 1.096 105 L CA 1.901 56.743 54.840 0.003 0.000 0.779 105 L CB -0.545 41.517 42.059 0.006 0.000 0.922 105 L HN 0.351 nan 8.230 nan 0.000 0.443 106 E N -0.861 119.291 120.200 -0.081 0.000 2.340 106 E HA -0.081 4.269 4.350 0.000 0.000 0.194 106 E C 1.214 177.755 176.600 -0.099 0.000 0.996 106 E CA 0.625 56.976 56.400 -0.083 0.000 0.869 106 E CB 0.175 29.854 29.700 -0.036 0.000 0.835 106 E HN 0.499 nan 8.360 nan 0.000 0.493 107 D N 0.543 120.890 120.400 -0.089 0.000 2.162 107 D HA -0.015 4.625 4.640 0.000 0.000 0.203 107 D C 1.582 177.809 176.300 -0.121 0.000 0.967 107 D CA 0.922 54.875 54.000 -0.079 0.000 0.840 107 D CB 0.201 40.974 40.800 -0.045 0.000 0.972 107 D HN -0.007 nan 8.370 nan 0.000 0.482 108 R N -1.246 119.133 120.500 -0.201 0.000 2.404 108 R HA 0.271 4.611 4.340 0.000 0.000 0.237 108 R C 1.172 177.104 176.300 -0.612 0.000 0.907 108 R CA 0.006 55.933 56.100 -0.288 0.000 1.063 108 R CB 0.616 30.848 30.300 -0.113 0.000 1.134 108 R HN 0.186 nan 8.270 nan 0.000 0.529 109 C N -0.236 118.686 119.300 -0.631 0.000 2.756 109 C HA 0.278 4.738 4.460 0.000 0.000 0.318 109 C C 1.931 176.745 174.990 -0.294 0.000 1.888 109 C CA -0.141 58.526 59.018 -0.585 0.000 2.168 109 C CB -0.369 26.976 27.740 -0.658 0.000 1.758 109 C HN 0.312 nan 8.230 nan 0.000 0.722 110 L N 1.775 122.867 121.223 -0.219 0.000 2.551 110 L HA 0.075 4.415 4.340 0.000 0.000 0.228 110 L C 0.632 177.422 176.870 -0.133 0.000 1.153 110 L CA 0.494 55.245 54.840 -0.148 0.000 0.851 110 L CB -0.748 41.257 42.059 -0.091 0.000 0.959 110 L HN 0.467 nan 8.230 nan 0.000 0.451 111 N N 1.371 119.988 118.700 -0.138 0.000 2.466 111 N HA 0.101 4.841 4.740 0.000 0.000 0.263 111 N C 0.878 176.325 175.510 -0.106 0.000 1.178 111 N CA 0.958 53.946 53.050 -0.104 0.000 0.983 111 N CB 0.635 39.066 38.487 -0.093 0.000 1.331 111 N HN 0.354 nan 8.380 nan 0.000 0.500 112 G N 2.415 111.155 108.800 -0.101 0.000 2.144 112 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 112 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 112 G C 0.769 175.580 174.900 -0.147 0.000 0.988 112 G CA 0.109 45.151 45.100 -0.098 0.000 0.659 112 G HN 0.503 nan 8.290 nan 0.000 0.522 113 L N 0.983 122.081 121.223 -0.208 0.000 2.007 113 L HA 0.291 4.631 4.340 0.000 0.000 0.205 113 L C 2.732 179.354 176.870 -0.414 0.000 1.073 113 L CA 3.100 57.709 54.840 -0.384 0.000 0.744 113 L CB -0.646 41.172 42.059 -0.403 0.000 0.898 113 L HN 0.355 nan 8.230 nan 0.000 0.435 114 K N -0.459 119.808 120.400 -0.222 0.000 2.015 114 K HA -0.281 4.039 4.320 0.000 0.000 0.216 114 K C 1.865 178.457 176.600 -0.014 0.000 1.052 114 K CA 2.275 58.517 56.287 -0.075 0.000 0.937 114 K CB -0.136 32.349 32.500 -0.025 0.000 0.719 114 K HN 0.323 nan 8.250 nan 0.000 0.446 115 E N -0.153 120.028 120.200 -0.032 0.000 2.118 115 E HA -0.144 4.206 4.350 0.000 0.000 0.195 115 E C 1.963 178.570 176.600 0.013 0.000 0.992 115 E CA 1.865 58.263 56.400 -0.004 0.000 0.804 115 E CB -0.366 29.324 29.700 -0.017 0.000 0.741 115 E HN 0.349 nan 8.360 nan 0.000 0.458 116 T N 0.094 114.634 114.554 -0.023 0.000 2.777 116 T HA -0.118 4.232 4.350 0.000 0.000 0.266 116 T C 1.196 175.988 174.700 0.153 0.000 1.040 116 T CA 0.955 63.064 62.100 0.015 0.000 1.141 116 T CB -0.292 68.542 68.868 -0.057 0.000 0.868 116 T HN 0.151 nan 8.240 nan 0.000 0.444 117 Y N 0.795 121.098 120.300 0.005 0.000 2.242 117 Y HA 0.020 4.570 4.550 0.000 0.000 0.291 117 Y C 2.269 178.174 175.900 0.009 0.000 1.137 117 Y CA -0.556 57.548 58.100 0.008 0.000 1.181 117 Y CB -0.811 37.654 38.460 0.009 0.000 0.989 117 Y HN 0.145 nan 8.280 nan 0.000 0.527 118 I N -0.020 120.653 120.570 0.171 0.000 2.163 118 I HA -0.270 3.900 4.170 0.000 0.000 0.243 118 I C 2.593 178.752 176.117 0.070 0.000 1.085 118 I CA 1.305 62.660 61.300 0.093 0.000 1.347 118 I CB -1.626 36.412 38.000 0.063 0.000 1.044 118 I HN 0.063 nan 8.210 nan 0.000 0.408 119 A N 0.317 123.179 122.820 0.070 0.000 1.877 119 A HA -0.146 4.174 4.320 0.000 0.000 0.216 119 A C 2.335 179.952 177.584 0.056 0.000 1.186 119 A CA 1.497 53.566 52.037 0.053 0.000 0.620 119 A CB -0.961 18.067 19.000 0.046 0.000 0.822 119 A HN 0.429 nan 8.150 nan 0.000 0.443 120 L N -1.490 119.781 121.223 0.080 0.000 2.291 120 L HA 0.127 4.467 4.340 0.000 0.000 0.214 120 L C 1.805 178.696 176.870 0.035 0.000 1.120 120 L CA 0.725 55.604 54.840 0.064 0.000 0.799 120 L CB -0.385 41.730 42.059 0.094 0.000 0.925 120 L HN 0.620 nan 8.230 nan 0.000 0.446 121 G N -0.290 108.531 108.800 0.035 0.000 2.141 121 G HA2 -0.233 3.727 3.960 0.000 0.000 0.231 121 G HA3 -0.233 3.727 3.960 0.000 0.000 0.231 121 G C 0.205 175.088 174.900 -0.029 0.000 0.984 121 G CA -0.063 45.043 45.100 0.010 0.000 0.660 121 G HN 0.076 nan 8.290 nan 0.000 0.525 122 V N 1.895 121.765 119.914 -0.073 0.000 2.529 122 V HA 0.295 4.415 4.120 0.000 0.000 0.292 122 V C -1.319 174.667 176.094 -0.179 0.000 1.028 122 V CA -0.742 61.420 62.300 -0.229 0.000 1.074 122 V CB 0.902 32.342 31.823 -0.638 0.000 0.958 122 V HN 0.198 nan 8.190 nan 0.000 0.481 123 P HA 0.122 nan 4.420 nan 0.000 0.269 123 P C 1.035 178.293 177.300 -0.070 0.000 1.252 123 P CA 0.021 63.077 63.100 -0.073 0.000 0.780 123 P CB 0.483 32.150 31.700 -0.055 0.000 0.829 124 T N -0.151 114.406 114.554 0.004 0.000 2.857 124 T HA -0.182 4.168 4.350 0.000 0.000 0.266 124 T C 1.574 176.304 174.700 0.051 0.000 1.048 124 T CA 1.073 63.219 62.100 0.075 0.000 1.139 124 T CB -0.798 68.145 68.868 0.124 0.000 0.874 124 T HN 0.383 nan 8.240 nan 0.000 0.455 125 N N 1.083 119.801 118.700 0.029 0.000 2.104 125 N HA -0.156 4.584 4.740 0.000 0.000 0.190 125 N C 1.827 177.347 175.510 0.017 0.000 1.024 125 N CA 1.520 54.584 53.050 0.024 0.000 0.853 125 N CB -0.158 38.338 38.487 0.016 0.000 1.008 125 N HN 0.385 nan 8.380 nan 0.000 0.424 126 S N -0.186 115.516 115.700 0.003 0.000 2.371 126 S HA -0.065 4.405 4.470 0.000 0.000 0.224 126 S C 1.897 176.500 174.600 0.005 0.000 1.029 126 S CA 1.460 59.659 58.200 -0.002 0.000 0.978 126 S CB -0.451 62.739 63.200 -0.018 0.000 0.833 126 S HN 0.472 nan 8.310 nan 0.000 0.466 127 T N 2.376 116.931 114.554 0.002 0.000 2.699 127 T HA -0.102 4.248 4.350 0.000 0.000 0.268 127 T C 1.858 176.594 174.700 0.061 0.000 1.036 127 T CA 1.308 63.428 62.100 0.033 0.000 1.147 127 T CB -0.597 68.318 68.868 0.078 0.000 0.862 127 T HN 0.192 nan 8.240 nan 0.000 0.446 128 V N 1.361 121.311 119.914 0.059 0.000 2.688 128 V HA -0.137 3.983 4.120 0.000 0.000 0.256 128 V C 2.683 178.802 176.094 0.042 0.000 1.084 128 V CA 1.357 63.690 62.300 0.055 0.000 1.103 128 V CB -0.602 31.249 31.823 0.048 0.000 0.688 128 V HN 0.220 nan 8.190 nan 0.000 0.480 129 R N 0.842 121.361 120.500 0.032 0.000 2.055 129 R HA 0.073 4.413 4.340 0.000 0.000 0.226 129 R C 2.301 178.618 176.300 0.029 0.000 1.135 129 R CA 1.723 57.838 56.100 0.025 0.000 0.959 129 R CB -1.218 29.092 30.300 0.017 0.000 0.854 129 R HN 0.410 nan 8.270 nan 0.000 0.431 130 A N 0.058 122.897 122.820 0.032 0.000 1.917 130 A HA -0.138 4.182 4.320 0.000 0.000 0.219 130 A C 2.395 180.008 177.584 0.047 0.000 1.182 130 A CA 1.946 54.005 52.037 0.037 0.000 0.633 130 A CB -0.803 18.220 19.000 0.038 0.000 0.819 130 A HN 0.165 nan 8.150 nan 0.000 0.448 131 V N -0.384 119.563 119.914 0.055 0.000 2.490 131 V HA -0.195 3.925 4.120 0.000 0.000 0.250 131 V C 2.744 178.870 176.094 0.052 0.000 1.061 131 V CA 2.240 64.578 62.300 0.062 0.000 1.064 131 V CB -0.572 31.293 31.823 0.070 0.000 0.670 131 V HN 0.570 nan 8.190 nan 0.000 0.461 132 S N -0.286 115.439 115.700 0.042 0.000 2.387 132 S HA -0.016 4.454 4.470 0.000 0.000 0.226 132 S C 1.823 176.439 174.600 0.027 0.000 1.026 132 S CA 1.311 59.531 58.200 0.032 0.000 0.972 132 S CB -0.198 63.017 63.200 0.025 0.000 0.814 132 S HN 0.520 nan 8.310 nan 0.000 0.477 133 I N 1.369 121.955 120.570 0.027 0.000 2.353 133 I HA -0.116 4.055 4.170 0.000 0.000 0.248 133 I C 2.285 178.420 176.117 0.030 0.000 1.119 133 I CA 0.876 62.189 61.300 0.021 0.000 1.417 133 I CB -0.295 37.718 38.000 0.021 0.000 1.078 133 I HN 0.256 nan 8.210 nan 0.000 0.421 134 M N 0.391 120.019 119.600 0.047 0.000 2.202 134 M HA -0.244 4.236 4.480 0.000 0.000 0.262 134 M C 2.360 178.700 176.300 0.066 0.000 1.063 134 M CA 1.615 56.955 55.300 0.066 0.000 1.097 134 M CB -0.653 31.990 32.600 0.071 0.000 1.382 134 M HN 0.218 nan 8.290 nan 0.000 0.413 135 K N 0.699 121.130 120.400 0.052 0.000 2.057 135 K HA -0.115 4.205 4.320 0.000 0.000 0.206 135 K C 1.977 178.593 176.600 0.027 0.000 1.050 135 K CA 1.430 57.745 56.287 0.047 0.000 0.935 135 K CB 0.001 32.525 32.500 0.039 0.000 0.715 135 K HN 0.250 nan 8.250 nan 0.000 0.439 136 A N 1.216 124.041 122.820 0.008 0.000 1.855 136 A HA -0.068 4.252 4.320 0.000 0.000 0.215 136 A C 2.359 179.905 177.584 -0.062 0.000 1.191 136 A CA 1.832 53.853 52.037 -0.025 0.000 0.613 136 A CB -0.854 18.128 19.000 -0.030 0.000 0.829 136 A HN 0.467 nan 8.150 nan 0.000 0.442 137 A N -0.539 122.249 122.820 -0.052 0.000 1.865 137 A HA -0.055 4.265 4.320 0.000 0.000 0.217 137 A C 2.261 179.815 177.584 -0.050 0.000 1.191 137 A CA 1.951 53.911 52.037 -0.128 0.000 0.623 137 A CB -1.203 17.813 19.000 0.026 0.000 0.826 137 A HN 0.416 nan 8.150 nan 0.000 0.444 138 V N 0.017 119.999 119.914 0.114 0.000 2.252 138 V HA -0.266 3.854 4.120 0.000 0.000 0.249 138 V C 2.853 179.021 176.094 0.122 0.000 1.056 138 V CA 2.288 64.699 62.300 0.184 0.000 1.022 138 V CB -1.526 30.384 31.823 0.145 0.000 0.641 138 V HN 0.660 nan 8.190 nan 0.000 0.445 139 G N -0.807 108.024 108.800 0.051 0.000 2.503 139 G HA2 -0.285 3.675 3.960 0.000 0.000 0.221 139 G HA3 -0.285 3.675 3.960 0.000 0.000 0.221 139 G C 1.703 176.599 174.900 -0.006 0.000 1.131 139 G CA 1.300 46.416 45.100 0.026 0.000 0.756 139 G HN 0.670 nan 8.290 nan 0.000 0.572 140 A N 0.094 122.856 122.820 -0.097 0.000 1.898 140 A HA 0.281 4.601 4.320 0.000 0.000 0.214 140 A C 2.082 179.564 177.584 -0.170 0.000 1.183 140 A CA 1.100 53.019 52.037 -0.196 0.000 0.622 140 A CB -0.383 18.397 19.000 -0.367 0.000 0.824 140 A HN 0.251 nan 8.150 nan 0.000 0.444 141 F N -0.072 119.876 119.950 -0.003 0.000 2.407 141 F HA 0.054 4.581 4.527 0.000 0.000 0.299 141 F C 1.926 177.730 175.800 0.007 0.000 1.097 141 F CA 0.334 58.315 58.000 -0.033 0.000 1.422 141 F CB -0.382 38.634 39.000 0.027 0.000 1.067 141 F HN 0.128 nan 8.300 nan 0.000 0.539 142 I N -0.707 120.041 120.570 0.296 0.000 2.277 142 I HA -0.208 3.962 4.170 0.000 0.000 0.243 142 I C 2.233 178.528 176.117 0.297 0.000 1.094 142 I CA 1.321 62.883 61.300 0.437 0.000 1.393 142 I CB -0.474 37.679 38.000 0.256 0.000 1.078 142 I HN 0.005 nan 8.210 nan 0.000 0.417 143 S N 0.148 115.918 115.700 0.117 0.000 2.603 143 S HA -0.093 4.377 4.470 0.000 0.000 0.229 143 S C 1.045 175.642 174.600 -0.006 0.000 0.972 143 S CA 0.615 58.850 58.200 0.059 0.000 0.935 143 S CB -0.665 62.547 63.200 0.020 0.000 0.769 143 S HN 0.639 nan 8.310 nan 0.000 0.536 144 N N 0.418 119.066 118.700 -0.087 0.000 2.850 144 N HA -0.192 4.548 4.740 0.000 0.000 0.249 144 N C 0.371 175.823 175.510 -0.096 0.000 1.060 144 N CA 0.954 53.902 53.050 -0.170 0.000 0.825 144 N CB -1.633 36.760 38.487 -0.156 0.000 1.132 144 N HN 0.694 nan 8.380 nan 0.000 0.564 145 T N -2.182 112.321 114.554 -0.084 0.000 3.244 145 T HA 0.575 4.925 4.350 0.000 0.000 0.254 145 T C 0.626 175.255 174.700 -0.120 0.000 1.024 145 T CA 0.196 62.247 62.100 -0.082 0.000 0.920 145 T CB 0.442 69.269 68.868 -0.068 0.000 1.042 145 T HN 0.483 nan 8.240 nan 0.000 0.572 146 A N 2.004 124.738 122.820 -0.144 0.000 2.548 146 A HA 0.419 4.739 4.320 0.000 0.000 0.247 146 A C 1.866 179.383 177.584 -0.113 0.000 1.067 146 A CA 0.194 52.097 52.037 -0.223 0.000 0.757 146 A CB -0.037 18.892 19.000 -0.117 0.000 0.996 146 A HN 0.684 nan 8.150 nan 0.000 0.504 147 S N 2.258 117.879 115.700 -0.132 0.000 2.387 147 S HA -0.278 4.192 4.470 0.000 0.000 0.230 147 S C 1.479 176.065 174.600 -0.024 0.000 1.035 147 S CA 2.069 60.228 58.200 -0.068 0.000 1.014 147 S CB -0.275 62.883 63.200 -0.069 0.000 0.836 147 S HN 0.815 nan 8.310 nan 0.000 0.466 148 Q N -0.266 119.538 119.800 0.007 0.000 2.442 148 Q HA 0.384 4.724 4.340 0.000 0.000 0.228 148 Q C 0.740 176.789 176.000 0.082 0.000 0.902 148 Q CA 0.047 55.879 55.803 0.048 0.000 0.933 148 Q CB 0.399 29.178 28.738 0.069 0.000 1.071 148 Q HN 0.375 nan 8.270 nan 0.000 0.562 149 R N 1.504 122.104 120.500 0.166 0.000 2.221 149 R HA 0.235 4.575 4.340 0.000 0.000 0.327 149 R C -1.272 175.072 176.300 0.074 0.000 1.033 149 R CA 0.177 56.374 56.100 0.163 0.000 0.887 149 R CB 0.396 30.892 30.300 0.327 0.000 1.057 149 R HN -0.215 nan 8.270 nan 0.000 0.455 150 K N 2.554 122.966 120.400 0.020 0.000 2.616 150 K HA 0.425 4.745 4.320 0.000 0.000 0.241 150 K C -0.538 176.046 176.600 -0.027 0.000 0.961 150 K CA -0.469 55.809 56.287 -0.014 0.000 0.942 150 K CB 2.124 34.617 32.500 -0.010 0.000 1.153 150 K HN 0.765 nan 8.250 nan 0.000 0.452 151 G N 0.877 109.643 108.800 -0.058 0.000 2.521 151 G HA2 0.270 4.230 3.960 0.000 0.000 0.323 151 G HA3 0.270 4.230 3.960 0.000 0.000 0.323 151 G C -0.863 174.022 174.900 -0.025 0.000 1.211 151 G CA -0.376 44.699 45.100 -0.042 0.000 0.979 151 G HN 0.500 nan 8.290 nan 0.000 0.490 152 E N 0.136 120.338 120.200 0.002 0.000 2.969 152 E HA 0.325 4.675 4.350 0.000 0.000 0.213 152 E C -0.980 175.642 176.600 0.036 0.000 1.107 152 E CA -0.263 56.145 56.400 0.013 0.000 1.007 152 E CB 1.419 31.126 29.700 0.012 0.000 1.326 152 E HN 0.148 nan 8.360 nan 0.000 0.432 153 V N 3.953 123.899 119.914 0.054 0.000 2.539 153 V HA 0.317 4.437 4.120 0.000 0.000 0.292 153 V C 0.425 176.558 176.094 0.065 0.000 1.045 153 V CA -0.744 61.609 62.300 0.089 0.000 0.945 153 V CB 1.334 33.271 31.823 0.190 0.000 0.993 153 V HN 0.525 nan 8.190 nan 0.000 0.464 154 I N 3.814 124.417 120.570 0.054 0.000 2.668 154 I HA 0.248 4.418 4.170 0.000 0.000 0.285 154 I C 0.543 176.685 176.117 0.041 0.000 1.168 154 I CA 0.067 61.390 61.300 0.038 0.000 1.424 154 I CB 0.372 38.389 38.000 0.029 0.000 1.377 154 I HN 0.859 nan 8.210 nan 0.000 0.560 155 E N 5.680 125.899 120.200 0.031 0.000 2.442 155 E HA 0.432 4.782 4.350 0.000 0.000 0.262 155 E C -0.019 176.596 176.600 0.026 0.000 1.004 155 E CA 0.391 56.808 56.400 0.028 0.000 0.928 155 E CB 0.683 30.394 29.700 0.018 0.000 0.937 155 E HN 1.017 nan 8.360 nan 0.000 0.446 156 G N 2.751 111.567 108.800 0.027 0.000 2.428 156 G HA2 0.108 4.068 3.960 0.000 0.000 0.305 156 G HA3 0.108 4.068 3.960 0.000 0.000 0.305 156 G C -1.680 173.233 174.900 0.021 0.000 1.260 156 G CA -0.601 44.512 45.100 0.021 0.000 0.853 156 G HN 0.553 nan 8.290 nan 0.000 0.480 157 D N -0.546 119.863 120.400 0.015 0.000 2.329 157 D HA 0.562 5.202 4.640 0.000 0.000 0.232 157 D C 0.114 176.422 176.300 0.013 0.000 1.088 157 D CA -0.326 53.681 54.000 0.012 0.000 0.835 157 D CB 0.913 41.717 40.800 0.006 0.000 1.078 157 D HN 0.426 nan 8.370 nan 0.000 0.495 158 C N 3.051 122.364 119.300 0.021 0.000 2.751 158 C HA 0.191 4.651 4.460 0.000 0.000 0.248 158 C C 1.777 176.777 174.990 0.018 0.000 1.710 158 C CA -0.401 58.631 59.018 0.023 0.000 1.676 158 C CB -1.345 26.428 27.740 0.055 0.000 3.106 158 C HN 0.644 nan 8.230 nan 0.000 0.502 159 S N 0.907 116.611 115.700 0.007 0.000 2.439 159 S HA 0.042 4.512 4.470 0.000 0.000 0.224 159 S C 1.919 176.514 174.600 -0.009 0.000 1.029 159 S CA 0.961 59.162 58.200 0.001 0.000 0.946 159 S CB -0.176 63.023 63.200 -0.002 0.000 0.797 159 S HN 0.623 nan 8.310 nan 0.000 0.504 160 A N 1.637 124.450 122.820 -0.012 0.000 1.969 160 A HA 0.192 4.512 4.320 0.000 0.000 0.218 160 A C 2.077 179.644 177.584 -0.027 0.000 1.169 160 A CA 1.177 53.203 52.037 -0.019 0.000 0.635 160 A CB -0.657 18.333 19.000 -0.016 0.000 0.810 160 A HN 0.459 nan 8.150 nan 0.000 0.445 161 L N -0.623 120.588 121.223 -0.020 0.000 2.095 161 L HA 0.045 4.385 4.340 0.000 0.000 0.204 161 L C 2.916 179.779 176.870 -0.012 0.000 1.080 161 L CA 1.594 56.424 54.840 -0.017 0.000 0.759 161 L CB -0.829 41.222 42.059 -0.013 0.000 0.914 161 L HN 0.315 nan 8.230 nan 0.000 0.439 162 A N -0.103 122.717 122.820 0.000 0.000 1.877 162 A HA -0.108 4.212 4.320 0.000 0.000 0.216 162 A C 2.486 180.056 177.584 -0.025 0.000 1.186 162 A CA 1.692 53.733 52.037 0.006 0.000 0.620 162 A CB -0.981 18.029 19.000 0.016 0.000 0.822 162 A HN 0.348 nan 8.150 nan 0.000 0.443 163 A N -0.781 122.017 122.820 -0.037 0.000 2.019 163 A HA -0.148 4.173 4.320 0.000 0.000 0.219 163 A C 2.008 179.524 177.584 -0.114 0.000 1.164 163 A CA 1.664 53.667 52.037 -0.057 0.000 0.644 163 A CB -0.393 18.580 19.000 -0.044 0.000 0.805 163 A HN 0.662 nan 8.150 nan 0.000 0.449 164 E N -0.677 119.441 120.200 -0.137 0.000 2.076 164 E HA -0.113 4.237 4.350 0.000 0.000 0.190 164 E C 1.793 178.112 176.600 -0.470 0.000 0.979 164 E CA 1.003 57.234 56.400 -0.281 0.000 0.807 164 E CB -0.113 29.485 29.700 -0.169 0.000 0.761 164 E HN 0.512 nan 8.360 nan 0.000 0.454 165 I N 1.114 121.574 120.570 -0.184 0.000 2.315 165 I HA -0.145 4.025 4.170 0.000 0.000 0.248 165 I C 2.162 178.258 176.117 -0.035 0.000 1.117 165 I CA 1.311 62.591 61.300 -0.034 0.000 1.404 165 I CB -0.253 37.802 38.000 0.092 0.000 1.071 165 I HN 0.093 nan 8.210 nan 0.000 0.419 166 A N -0.108 122.678 122.820 -0.056 0.000 1.940 166 A HA -0.261 4.059 4.320 0.000 0.000 0.219 166 A C 2.517 180.076 177.584 -0.043 0.000 1.176 166 A CA 2.344 54.366 52.037 -0.026 0.000 0.631 166 A CB -1.309 17.674 19.000 -0.027 0.000 0.814 166 A HN 0.610 nan 8.150 nan 0.000 0.446 167 S N -1.240 114.375 115.700 -0.142 0.000 2.382 167 S HA -0.194 4.276 4.470 0.000 0.000 0.228 167 S C 1.865 176.451 174.600 -0.023 0.000 1.027 167 S CA 1.479 59.601 58.200 -0.129 0.000 0.991 167 S CB -0.784 62.280 63.200 -0.227 0.000 0.823 167 S HN 0.531 nan 8.310 nan 0.000 0.469 168 Y N 1.358 121.685 120.300 0.045 0.000 2.200 168 Y HA 0.029 4.579 4.550 0.000 0.000 0.290 168 Y C 3.083 179.011 175.900 0.047 0.000 1.137 168 Y CA -0.548 57.582 58.100 0.051 0.000 1.163 168 Y CB -1.491 37.007 38.460 0.064 0.000 0.988 168 Y HN 0.356 nan 8.280 nan 0.000 0.518 169 C N -0.025 119.389 119.300 0.190 0.000 2.422 169 C HA -0.172 4.289 4.460 0.000 0.000 0.279 169 C C 2.309 177.353 174.990 0.091 0.000 1.305 169 C CA 1.132 60.223 59.018 0.123 0.000 1.757 169 C CB -0.827 26.967 27.740 0.091 0.000 1.962 169 C HN 0.493 nan 8.230 nan 0.000 0.499 170 D N 0.166 120.611 120.400 0.076 0.000 2.183 170 D HA -0.046 4.594 4.640 0.000 0.000 0.203 170 D C 2.402 178.739 176.300 0.062 0.000 0.969 170 D CA 0.764 54.797 54.000 0.054 0.000 0.842 170 D CB -0.282 40.537 40.800 0.032 0.000 0.957 170 D HN 0.506 nan 8.370 nan 0.000 0.484 171 R N 0.268 120.822 120.500 0.089 0.000 2.193 171 R HA 0.062 4.402 4.340 0.000 0.000 0.213 171 R C 2.132 178.469 176.300 0.061 0.000 1.055 171 R CA 0.324 56.472 56.100 0.080 0.000 0.995 171 R CB 0.060 30.428 30.300 0.113 0.000 0.893 171 R HN 0.292 nan 8.270 nan 0.000 0.459 172 I N 0.787 121.399 120.570 0.070 0.000 2.162 172 I HA -0.184 3.986 4.170 0.000 0.000 0.238 172 I C 2.072 178.219 176.117 0.050 0.000 1.076 172 I CA 1.207 62.539 61.300 0.054 0.000 1.353 172 I CB -0.737 37.304 38.000 0.069 0.000 1.063 172 I HN 0.052 nan 8.210 nan 0.000 0.408 173 S N 1.087 116.821 115.700 0.056 0.000 2.370 173 S HA -0.150 4.320 4.470 0.000 0.000 0.226 173 S C 2.165 176.791 174.600 0.043 0.000 1.033 173 S CA 1.519 59.750 58.200 0.052 0.000 1.011 173 S CB -0.313 62.916 63.200 0.047 0.000 0.852 173 S HN 0.558 nan 8.310 nan 0.000 0.457 174 A N 0.819 123.662 122.820 0.038 0.000 2.066 174 A HA 0.322 4.642 4.320 0.000 0.000 0.218 174 A C 2.196 179.795 177.584 0.024 0.000 1.157 174 A CA 1.349 53.404 52.037 0.030 0.000 0.670 174 A CB -0.619 18.398 19.000 0.029 0.000 0.804 174 A HN 0.495 nan 8.150 nan 0.000 0.453 175 A N -0.254 122.579 122.820 0.022 0.000 1.935 175 A HA 0.147 4.467 4.320 0.000 0.000 0.214 175 A C 1.859 179.444 177.584 0.002 0.000 1.178 175 A CA 1.440 53.480 52.037 0.005 0.000 0.640 175 A CB -0.693 18.302 19.000 -0.008 0.000 0.825 175 A HN 1.132 nan 8.150 nan 0.000 0.447 176 V N -2.364 117.562 119.914 0.020 0.000 3.331 176 V HA 0.380 4.500 4.120 0.000 0.000 0.332 176 V C 0.213 176.344 176.094 0.062 0.000 1.341 176 V CA 0.210 62.536 62.300 0.043 0.000 1.218 176 V CB -0.852 31.026 31.823 0.091 0.000 1.152 176 V HN 0.223 nan 8.190 nan 0.000 0.445 177 S N 0.000 115.725 115.700 0.042 0.000 2.498 177 S HA 0.000 4.470 4.470 0.000 0.000 0.327 177 S CA 0.000 58.223 58.200 0.038 0.000 1.107 177 S CB 0.000 63.221 63.200 0.034 0.000 0.593 177 S HN 0.000 nan 8.310 nan 0.000 0.517