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 2gte_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTMEQFLTSL DMIRSGcAPK FKLKTEDLDR LRVGDFNFPP SQDLMcYTKc DATA SEQUENCE VSLMAGTVNK KGEFNAPKAL AQLPHLVPPE MMEMSRKSVE AcRDTHKQFK DATA SEQUENCE EScERVYQTA KcFSENADGQ FMWP 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.625 32.600 0.042 0.000 1.302 2 T N 0.989 115.560 114.554 0.028 0.000 2.847 2 T HA 0.371 4.719 4.350 -0.002 0.000 0.279 2 T C 0.781 175.516 174.700 0.059 0.000 0.984 2 T CA -0.636 61.478 62.100 0.024 0.000 0.988 2 T CB 1.158 70.040 68.868 0.024 0.000 1.040 2 T HN 0.803 nan 8.240 nan 0.000 0.528 3 M N 0.460 120.089 119.600 0.047 0.000 2.108 3 M HA -0.063 4.416 4.480 -0.002 0.000 0.261 3 M C 2.176 178.555 176.300 0.130 0.000 1.066 3 M CA 1.662 57.021 55.300 0.098 0.000 1.107 3 M CB -1.037 31.599 32.600 0.059 0.000 1.356 3 M HN 0.837 nan 8.290 nan 0.000 0.406 4 E N 0.069 120.315 120.200 0.076 0.000 2.058 4 E HA -0.246 4.102 4.350 -0.002 0.000 0.194 4 E C 1.946 178.581 176.600 0.058 0.000 0.997 4 E CA 1.873 58.307 56.400 0.057 0.000 0.801 4 E CB -0.341 29.380 29.700 0.035 0.000 0.746 4 E HN 0.734 nan 8.360 nan 0.000 0.450 5 Q N -0.791 119.049 119.800 0.068 0.000 2.084 5 Q HA -0.164 4.175 4.340 -0.002 0.000 0.202 5 Q C 2.133 178.182 176.000 0.082 0.000 0.978 5 Q CA 1.581 57.421 55.803 0.061 0.000 0.844 5 Q CB -0.314 28.462 28.738 0.064 0.000 0.898 5 Q HN 0.255 nan 8.270 nan 0.000 0.426 6 F N 1.134 121.068 119.950 -0.026 0.000 2.102 6 F HA -0.178 4.347 4.527 -0.002 0.000 0.298 6 F C 1.745 177.523 175.800 -0.036 0.000 1.105 6 F CA 1.277 59.253 58.000 -0.039 0.000 1.239 6 F CB -0.189 38.785 39.000 -0.045 0.000 0.991 6 F HN -0.043 nan 8.300 nan 0.000 0.474 7 L N -0.675 120.514 121.223 -0.057 0.000 2.083 7 L HA -0.230 4.109 4.340 -0.002 0.000 0.209 7 L C 2.331 179.107 176.870 -0.157 0.000 1.083 7 L CA 1.775 56.525 54.840 -0.151 0.000 0.752 7 L CB -1.233 40.822 42.059 -0.007 0.000 0.899 7 L HN 0.139 nan 8.230 nan 0.000 0.433 8 T N -0.772 113.728 114.554 -0.089 0.000 2.777 8 T HA -0.167 4.182 4.350 -0.002 0.000 0.266 8 T C 2.149 176.785 174.700 -0.107 0.000 1.040 8 T CA 1.585 63.640 62.100 -0.074 0.000 1.141 8 T CB -0.192 68.656 68.868 -0.033 0.000 0.868 8 T HN 0.551 nan 8.240 nan 0.000 0.444 9 S N 1.840 117.455 115.700 -0.142 0.000 2.383 9 S HA -0.055 4.413 4.470 -0.002 0.000 0.229 9 S C 2.096 176.561 174.600 -0.224 0.000 1.030 9 S CA 0.863 58.968 58.200 -0.159 0.000 1.002 9 S CB -0.857 62.257 63.200 -0.143 0.000 0.829 9 S HN 0.465 nan 8.310 nan 0.000 0.467 10 L N 1.354 122.370 121.223 -0.344 0.000 2.012 10 L HA -0.134 4.205 4.340 -0.002 0.000 0.210 10 L C 2.552 179.334 176.870 -0.147 0.000 1.073 10 L CA 1.827 56.473 54.840 -0.322 0.000 0.748 10 L CB -0.750 41.080 42.059 -0.381 0.000 0.891 10 L HN 0.301 nan 8.230 nan 0.000 0.431 11 D N -0.421 119.914 120.400 -0.108 0.000 2.149 11 D HA -0.132 4.507 4.640 -0.002 0.000 0.201 11 D C 2.345 178.630 176.300 -0.026 0.000 0.972 11 D CA 1.182 55.156 54.000 -0.043 0.000 0.835 11 D CB -0.056 40.722 40.800 -0.036 0.000 0.966 11 D HN 0.311 nan 8.370 nan 0.000 0.476 12 M N 0.116 119.689 119.600 -0.046 0.000 2.086 12 M HA -0.114 4.365 4.480 -0.002 0.000 0.261 12 M C 2.311 178.601 176.300 -0.017 0.000 1.067 12 M CA 1.203 56.486 55.300 -0.028 0.000 1.116 12 M CB -0.207 32.370 32.600 -0.037 0.000 1.348 12 M HN -0.040 nan 8.290 nan 0.000 0.407 13 I N -0.455 120.088 120.570 -0.045 0.000 2.226 13 I HA -0.305 3.864 4.170 -0.002 0.000 0.245 13 I C 2.704 178.842 176.117 0.034 0.000 1.100 13 I CA 1.279 62.555 61.300 -0.041 0.000 1.374 13 I CB -0.492 37.437 38.000 -0.118 0.000 1.057 13 I HN 0.301 nan 8.210 nan 0.000 0.413 14 R N 1.080 121.626 120.500 0.077 0.000 2.091 14 R HA -0.218 4.121 4.340 -0.002 0.000 0.238 14 R C 2.462 178.881 176.300 0.197 0.000 1.136 14 R CA 2.115 58.352 56.100 0.229 0.000 0.959 14 R CB -0.283 30.129 30.300 0.186 0.000 0.856 14 R HN 0.476 nan 8.270 nan 0.000 0.437 15 S N -1.052 114.709 115.700 0.101 0.000 2.447 15 S HA -0.033 4.436 4.470 -0.002 0.000 0.233 15 S C 1.958 176.608 174.600 0.083 0.000 1.006 15 S CA 0.908 59.156 58.200 0.079 0.000 0.957 15 S CB -0.158 63.066 63.200 0.040 0.000 0.773 15 S HN 0.523 nan 8.310 nan 0.000 0.507 16 G N -0.064 108.786 108.800 0.083 0.000 2.408 16 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.215 16 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.215 16 G C 1.439 176.411 174.900 0.119 0.000 1.156 16 G CA 0.852 45.996 45.100 0.073 0.000 0.793 16 G HN 0.619 nan 8.290 nan 0.000 0.535 17 c N 0.276 118.997 118.600 0.200 0.000 2.518 17 c HA 0.473 5.042 4.570 -0.002 0.000 0.283 17 c C 3.404 177.813 174.090 0.533 0.000 1.351 17 c CA 0.404 56.926 56.329 0.322 0.000 1.745 17 c CB -0.305 42.323 42.510 0.197 0.000 2.107 17 c HN 0.525 nan 8.230 nan 0.000 0.502 18 A N 2.078 125.207 122.820 0.515 0.000 1.908 18 A HA -0.100 4.219 4.320 -0.002 0.000 0.218 18 A C -0.085 177.644 177.584 0.241 0.000 1.181 18 A CA 1.851 54.118 52.037 0.383 0.000 0.627 18 A CB -1.850 17.246 19.000 0.159 0.000 0.818 18 A HN 0.470 nan 8.150 nan 0.000 0.445 19 P HA -0.080 nan 4.420 nan 0.000 0.228 19 P C 0.721 177.998 177.300 -0.038 0.000 1.151 19 P CA 1.014 64.140 63.100 0.044 0.000 0.770 19 P CB -0.066 31.649 31.700 0.025 0.000 0.786 20 K N -1.714 118.616 120.400 -0.116 0.000 2.486 20 K HA 0.076 4.395 4.320 -0.002 0.000 0.194 20 K C 0.211 176.311 176.600 -0.832 0.000 1.033 20 K CA 0.543 56.542 56.287 -0.479 0.000 1.004 20 K CB -0.096 32.018 32.500 -0.644 0.000 0.798 20 K HN 0.223 nan 8.250 nan 0.000 0.495 21 F N -0.289 119.704 119.950 0.072 0.000 2.664 21 F HA 0.337 4.863 4.527 -0.002 0.000 0.329 21 F C 0.324 176.134 175.800 0.017 0.000 1.090 21 F CA -1.345 56.688 58.000 0.054 0.000 0.978 21 F CB 1.022 40.076 39.000 0.090 0.000 1.378 21 F HN -0.476 nan 8.300 nan 0.000 0.495 22 K N 2.383 122.908 120.400 0.208 0.000 3.129 22 K HA 0.412 4.731 4.320 -0.002 0.000 0.224 22 K C -0.958 175.671 176.600 0.048 0.000 1.249 22 K CA -0.037 56.304 56.287 0.089 0.000 1.177 22 K CB -0.344 32.193 32.500 0.061 0.000 1.393 22 K HN 0.456 nan 8.250 nan 0.000 0.459 23 L N 1.053 122.295 121.223 0.033 0.000 2.371 23 L HA 0.274 4.612 4.340 -0.002 0.000 0.272 23 L C 0.621 177.460 176.870 -0.052 0.000 1.124 23 L CA -0.468 54.352 54.840 -0.035 0.000 0.816 23 L CB 0.688 42.683 42.059 -0.107 0.000 1.129 23 L HN 0.007 nan 8.230 nan 0.000 0.448 24 K N 1.233 121.592 120.400 -0.067 0.000 2.270 24 K HA 0.148 4.467 4.320 -0.002 0.000 0.276 24 K C 0.979 177.531 176.600 -0.079 0.000 1.023 24 K CA -0.376 55.870 56.287 -0.068 0.000 0.955 24 K CB 1.159 33.614 32.500 -0.075 0.000 0.975 24 K HN 0.565 nan 8.250 nan 0.000 0.471 25 T N 1.500 116.015 114.554 -0.065 0.000 2.653 25 T HA -0.255 4.094 4.350 -0.002 0.000 0.268 25 T C 1.643 176.301 174.700 -0.069 0.000 1.035 25 T CA 1.788 63.851 62.100 -0.061 0.000 1.154 25 T CB -0.138 68.702 68.868 -0.047 0.000 0.862 25 T HN 0.741 nan 8.240 nan 0.000 0.441 26 E N 0.493 120.645 120.200 -0.080 0.000 2.118 26 E HA -0.215 4.134 4.350 -0.002 0.000 0.195 26 E C 1.637 178.176 176.600 -0.102 0.000 0.992 26 E CA 1.458 57.800 56.400 -0.096 0.000 0.804 26 E CB -0.026 29.599 29.700 -0.127 0.000 0.741 26 E HN 0.397 nan 8.360 nan 0.000 0.458 27 D N 0.200 120.536 120.400 -0.106 0.000 2.123 27 D HA -0.094 4.545 4.640 -0.002 0.000 0.200 27 D C 2.060 178.297 176.300 -0.105 0.000 0.976 27 D CA 0.632 54.567 54.000 -0.109 0.000 0.831 27 D CB -0.171 40.561 40.800 -0.114 0.000 0.974 27 D HN 0.239 nan 8.370 nan 0.000 0.469 28 L N 0.812 121.967 121.223 -0.113 0.000 2.046 28 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 28 L C 1.884 178.739 176.870 -0.025 0.000 1.077 28 L CA 1.029 55.811 54.840 -0.097 0.000 0.747 28 L CB -0.215 41.769 42.059 -0.126 0.000 0.896 28 L HN -0.064 nan 8.230 nan 0.000 0.432 29 D N -0.104 120.277 120.400 -0.031 0.000 2.117 29 D HA -0.162 4.476 4.640 -0.002 0.000 0.197 29 D C 2.332 178.635 176.300 0.005 0.000 0.987 29 D CA 1.134 55.132 54.000 -0.004 0.000 0.829 29 D CB -0.089 40.701 40.800 -0.016 0.000 0.961 29 D HN 0.211 nan 8.370 nan 0.000 0.460 30 R N -0.115 120.366 120.500 -0.031 0.000 2.073 30 R HA -0.105 4.233 4.340 -0.002 0.000 0.234 30 R C 2.259 178.504 176.300 -0.091 0.000 1.134 30 R CA 0.625 56.698 56.100 -0.045 0.000 0.952 30 R CB -0.437 29.828 30.300 -0.059 0.000 0.850 30 R HN 0.131 nan 8.270 nan 0.000 0.433 31 L N 1.098 122.256 121.223 -0.108 0.000 2.083 31 L HA -0.137 4.202 4.340 -0.002 0.000 0.209 31 L C 2.305 179.301 176.870 0.211 0.000 1.083 31 L CA 1.726 56.495 54.840 -0.119 0.000 0.752 31 L CB -0.456 41.567 42.059 -0.059 0.000 0.899 31 L HN -0.062 nan 8.230 nan 0.000 0.433 32 R N 0.018 120.646 120.500 0.215 0.000 2.103 32 R HA -0.142 4.196 4.340 -0.002 0.000 0.242 32 R C 1.970 178.468 176.300 0.329 0.000 1.142 32 R CA 2.323 58.588 56.100 0.275 0.000 0.960 32 R CB -1.009 29.386 30.300 0.158 0.000 0.858 32 R HN 0.472 nan 8.270 nan 0.000 0.439 33 V N -2.997 117.068 119.914 0.251 0.000 3.649 33 V HA 0.416 4.535 4.120 -0.002 0.000 0.275 33 V C 1.060 177.335 176.094 0.302 0.000 1.281 33 V CA 0.491 62.946 62.300 0.260 0.000 1.143 33 V CB -0.210 31.701 31.823 0.147 0.000 0.892 33 V HN 0.464 nan 8.190 nan 0.000 0.441 34 G N 0.799 109.759 108.800 0.267 0.000 2.149 34 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.235 34 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.235 34 G C -0.160 174.714 174.900 -0.043 0.000 1.018 34 G CA 0.335 45.397 45.100 -0.063 0.000 0.728 34 G HN 0.729 nan 8.290 nan 0.000 0.508 35 D N -0.388 119.953 120.400 -0.099 0.000 2.365 35 D HA 0.476 5.114 4.640 -0.002 0.000 0.237 35 D C 0.444 176.631 176.300 -0.188 0.000 1.190 35 D CA -0.673 53.300 54.000 -0.045 0.000 0.867 35 D CB -0.074 40.749 40.800 0.039 0.000 1.050 35 D HN 0.079 nan 8.370 nan 0.000 0.491 36 F N 2.476 122.363 119.950 -0.105 0.000 2.708 36 F HA 0.218 4.744 4.527 -0.002 0.000 0.300 36 F C 1.421 177.166 175.800 -0.091 0.000 1.118 36 F CA -0.521 57.422 58.000 -0.095 0.000 1.307 36 F CB 0.222 39.081 39.000 -0.235 0.000 0.986 36 F HN 0.248 nan 8.300 nan 0.000 0.522 37 N N 0.168 118.832 118.700 -0.059 0.000 2.515 37 N HA 0.001 4.739 4.740 -0.002 0.000 0.185 37 N C -0.240 174.917 175.510 -0.589 0.000 1.109 37 N CA 0.602 53.437 53.050 -0.359 0.000 0.903 37 N CB -0.004 38.144 38.487 -0.565 0.000 0.969 37 N HN 0.127 nan 8.380 nan 0.000 0.450 38 F N 1.008 120.966 119.950 0.014 0.000 2.507 38 F HA 0.416 4.943 4.527 -0.000 0.000 0.327 38 F C -1.759 174.040 175.800 -0.001 0.000 1.068 38 F CA -2.583 55.414 58.000 -0.005 0.000 0.965 38 F CB 0.911 39.894 39.000 -0.028 0.000 1.192 38 F HN -0.198 nan 8.300 nan 0.000 0.476 39 P HA 0.118 nan 4.420 nan 0.000 0.266 39 P C -2.558 174.744 177.300 0.003 0.000 1.215 39 P CA -0.880 62.255 63.100 0.057 0.000 0.763 39 P CB -0.190 31.536 31.700 0.042 0.000 0.806 40 P HA 0.106 nan 4.420 nan 0.000 0.282 40 P C -0.038 177.124 177.300 -0.230 0.000 1.249 40 P CA -0.269 62.680 63.100 -0.252 0.000 0.806 40 P CB 0.828 32.115 31.700 -0.689 0.000 0.984 41 S N 1.114 116.692 115.700 -0.203 0.000 2.603 41 S HA 0.037 4.505 4.470 -0.002 0.000 0.268 41 S C 1.355 175.844 174.600 -0.184 0.000 1.317 41 S CA -0.191 57.920 58.200 -0.149 0.000 1.012 41 S CB 1.124 64.263 63.200 -0.101 0.000 0.926 41 S HN 0.448 nan 8.310 nan 0.000 0.539 42 Q N 0.838 120.569 119.800 -0.115 0.000 2.096 42 Q HA -0.155 4.183 4.340 -0.002 0.000 0.204 42 Q C 1.280 177.220 176.000 -0.100 0.000 0.982 42 Q CA 2.341 58.086 55.803 -0.097 0.000 0.850 42 Q CB -0.544 28.174 28.738 -0.033 0.000 0.901 42 Q HN 0.837 nan 8.270 nan 0.000 0.422 43 D N -0.148 120.216 120.400 -0.060 0.000 2.097 43 D HA -0.169 4.470 4.640 -0.002 0.000 0.195 43 D C 1.776 177.930 176.300 -0.243 0.000 0.989 43 D CA 0.907 54.870 54.000 -0.060 0.000 0.827 43 D CB -0.306 40.543 40.800 0.081 0.000 0.966 43 D HN 0.261 nan 8.370 nan 0.000 0.456 44 L N 0.705 121.812 121.223 -0.193 0.000 2.012 44 L HA -0.171 4.168 4.340 -0.002 0.000 0.210 44 L C 2.229 178.997 176.870 -0.170 0.000 1.073 44 L CA 1.493 56.224 54.840 -0.183 0.000 0.748 44 L CB -0.625 41.312 42.059 -0.205 0.000 0.891 44 L HN 0.083 nan 8.230 nan 0.000 0.431 45 M N -1.219 118.197 119.600 -0.308 0.000 2.117 45 M HA -0.274 4.205 4.480 -0.002 0.000 0.262 45 M C 2.424 178.651 176.300 -0.122 0.000 1.065 45 M CA 1.850 57.011 55.300 -0.231 0.000 1.114 45 M CB -0.670 31.744 32.600 -0.311 0.000 1.361 45 M HN 0.391 nan 8.290 nan 0.000 0.408 46 c N -0.814 117.651 118.600 -0.225 0.000 2.432 46 c HA -0.163 4.406 4.570 -0.002 0.000 0.280 46 c C 2.642 176.408 174.090 -0.540 0.000 1.353 46 c CA 0.329 56.497 56.329 -0.268 0.000 1.766 46 c CB -1.253 41.186 42.510 -0.118 0.000 1.924 46 c HN 0.551 nan 8.230 nan 0.000 0.509 47 Y N 2.847 122.579 120.300 -0.947 0.000 2.165 47 Y HA -0.248 4.301 4.550 -0.003 0.000 0.286 47 Y C 2.726 178.604 175.900 -0.038 0.000 1.155 47 Y CA 2.360 60.087 58.100 -0.622 0.000 1.164 47 Y CB -0.673 37.545 38.460 -0.403 0.000 0.978 47 Y HN 0.446 nan 8.280 nan 0.000 0.513 48 T N -1.681 112.881 114.554 0.014 0.000 2.788 48 T HA -0.227 4.122 4.350 -0.002 0.000 0.268 48 T C 1.960 176.749 174.700 0.149 0.000 1.044 48 T CA 1.629 63.808 62.100 0.132 0.000 1.139 48 T CB -0.504 68.381 68.868 0.029 0.000 0.867 48 T HN 0.438 nan 8.240 nan 0.000 0.454 49 K N 0.083 120.519 120.400 0.060 0.000 2.057 49 K HA -0.099 4.220 4.320 -0.002 0.000 0.207 49 K C 2.685 179.339 176.600 0.090 0.000 1.049 49 K CA 1.333 57.672 56.287 0.087 0.000 0.931 49 K CB -0.767 31.776 32.500 0.073 0.000 0.714 49 K HN 0.473 nan 8.250 nan 0.000 0.440 50 c N 0.482 119.123 118.600 0.069 0.000 2.413 50 c HA -0.092 4.477 4.570 -0.002 0.000 0.276 50 c C 2.494 176.597 174.090 0.021 0.000 1.236 50 c CA 1.019 57.411 56.329 0.105 0.000 1.735 50 c CB -0.771 41.890 42.510 0.252 0.000 2.031 50 c HN 0.400 nan 8.230 nan 0.000 0.474 51 V N 0.882 120.752 119.914 -0.072 0.000 2.295 51 V HA -0.170 3.949 4.120 -0.002 0.000 0.246 51 V C 2.710 178.797 176.094 -0.010 0.000 1.049 51 V CA 2.590 64.830 62.300 -0.099 0.000 1.024 51 V CB -0.815 30.905 31.823 -0.171 0.000 0.648 51 V HN 0.648 nan 8.190 nan 0.000 0.447 52 S N -0.314 115.457 115.700 0.118 0.000 2.383 52 S HA -0.032 4.437 4.470 -0.002 0.000 0.227 52 S C 1.897 176.563 174.600 0.110 0.000 1.026 52 S CA 1.154 59.451 58.200 0.161 0.000 0.981 52 S CB -0.267 63.099 63.200 0.278 0.000 0.818 52 S HN 0.434 nan 8.310 nan 0.000 0.472 53 L N 0.696 121.973 121.223 0.090 0.000 2.046 53 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 53 L C 2.547 179.443 176.870 0.043 0.000 1.077 53 L CA 1.223 56.103 54.840 0.068 0.000 0.747 53 L CB -0.450 41.651 42.059 0.070 0.000 0.896 53 L HN 0.350 nan 8.230 nan 0.000 0.432 54 M N 0.446 120.063 119.600 0.028 0.000 2.088 54 M HA -0.239 4.240 4.480 -0.002 0.000 0.256 54 M C 2.156 178.457 176.300 0.002 0.000 1.071 54 M CA 2.413 57.717 55.300 0.007 0.000 1.097 54 M CB -0.592 31.999 32.600 -0.015 0.000 1.315 54 M HN 0.145 nan 8.290 nan 0.000 0.406 55 A N -1.179 121.641 122.820 0.001 0.000 2.121 55 A HA 0.348 4.667 4.320 -0.002 0.000 0.218 55 A C 1.870 179.469 177.584 0.025 0.000 1.154 55 A CA 1.078 53.118 52.037 0.005 0.000 0.679 55 A CB -1.386 17.614 19.000 0.001 0.000 0.795 55 A HN 1.293 nan 8.150 nan 0.000 0.458 56 G N -1.521 107.300 108.800 0.035 0.000 2.136 56 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.242 56 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.242 56 G C 0.777 175.698 174.900 0.036 0.000 0.989 56 G CA 1.370 46.487 45.100 0.029 0.000 0.682 56 G HN 1.317 nan 8.290 nan 0.000 0.522 57 T N -2.804 111.797 114.554 0.078 0.000 3.069 57 T HA 0.529 4.878 4.350 -0.002 0.000 0.252 57 T C 0.845 175.628 174.700 0.138 0.000 1.053 57 T CA 0.794 62.949 62.100 0.091 0.000 0.964 57 T CB 0.585 69.574 68.868 0.201 0.000 1.005 57 T HN 1.663 nan 8.240 nan 0.000 0.532 58 V N -0.099 119.896 119.914 0.136 0.000 3.074 58 V HA 0.825 4.944 4.120 -0.002 0.000 0.314 58 V C -0.911 175.215 176.094 0.054 0.000 1.117 58 V CA -1.524 60.841 62.300 0.109 0.000 1.014 58 V CB 1.803 33.715 31.823 0.148 0.000 1.057 58 V HN 0.377 nan 8.190 nan 0.000 0.438 59 N N 0.946 119.663 118.700 0.029 0.000 2.538 59 N HA 0.404 5.143 4.740 -0.002 0.000 0.292 59 N C 0.430 175.964 175.510 0.041 0.000 1.262 59 N CA -0.770 52.297 53.050 0.028 0.000 0.976 59 N CB 0.342 38.838 38.487 0.015 0.000 1.161 59 N HN 0.657 nan 8.380 nan 0.000 0.598 60 K N -0.267 120.157 120.400 0.041 0.000 2.280 60 K HA -0.042 4.276 4.320 -0.002 0.000 0.202 60 K C 0.739 177.370 176.600 0.052 0.000 1.047 60 K CA 0.982 57.298 56.287 0.049 0.000 0.942 60 K CB -0.142 32.384 32.500 0.043 0.000 0.739 60 K HN 0.530 nan 8.250 nan 0.000 0.457 61 K N -0.302 120.127 120.400 0.048 0.000 2.487 61 K HA 0.013 4.331 4.320 -0.002 0.000 0.192 61 K C 0.881 177.518 176.600 0.063 0.000 1.027 61 K CA 0.455 56.776 56.287 0.056 0.000 1.054 61 K CB 0.356 32.890 32.500 0.057 0.000 0.824 61 K HN 0.302 nan 8.250 nan 0.000 0.510 62 G N 1.872 110.704 108.800 0.053 0.000 2.148 62 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.254 62 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.254 62 G C -0.527 174.377 174.900 0.006 0.000 0.981 62 G CA -0.053 45.080 45.100 0.054 0.000 0.670 62 G HN 0.407 nan 8.290 nan 0.000 0.528 63 E N -0.177 119.987 120.200 -0.060 0.000 2.257 63 E HA 0.420 4.768 4.350 -0.002 0.000 0.278 63 E C -0.025 176.391 176.600 -0.306 0.000 1.049 63 E CA -0.810 55.387 56.400 -0.338 0.000 0.876 63 E CB 0.710 30.317 29.700 -0.155 0.000 1.035 63 E HN 0.221 nan 8.360 nan 0.000 0.419 64 F N 3.766 123.273 119.950 -0.738 0.000 2.443 64 F HA 0.111 4.637 4.527 -0.002 0.000 0.353 64 F C 0.343 176.076 175.800 -0.111 0.000 1.101 64 F CA -0.665 57.190 58.000 -0.240 0.000 1.226 64 F CB 0.545 39.519 39.000 -0.042 0.000 1.140 64 F HN 0.279 nan 8.300 nan 0.000 0.557 65 N N 4.918 123.269 118.700 -0.581 0.000 2.955 65 N HA 0.297 5.036 4.740 -0.002 0.000 0.242 65 N C 0.471 175.496 175.510 -0.809 0.000 1.123 65 N CA 0.305 53.061 53.050 -0.490 0.000 0.949 65 N CB 0.910 39.251 38.487 -0.244 0.000 1.214 65 N HN 0.757 nan 8.380 nan 0.000 0.504 66 A N 4.479 126.821 122.820 -0.797 0.000 1.902 66 A HA 0.004 4.322 4.320 -0.002 0.000 0.217 66 A C -0.538 176.904 177.584 -0.238 0.000 1.181 66 A CA 1.166 52.863 52.037 -0.568 0.000 0.623 66 A CB -0.988 17.954 19.000 -0.097 0.000 0.818 66 A HN 0.477 nan 8.150 nan 0.000 0.443 67 P HA -0.175 nan 4.420 nan 0.000 0.215 67 P C 1.527 178.775 177.300 -0.086 0.000 1.153 67 P CA 1.769 64.818 63.100 -0.085 0.000 0.853 67 P CB 0.030 31.694 31.700 -0.060 0.000 0.788 68 K N 0.182 120.512 120.400 -0.118 0.000 2.057 68 K HA -0.069 4.250 4.320 -0.002 0.000 0.206 68 K C 1.963 178.526 176.600 -0.063 0.000 1.050 68 K CA 1.598 57.837 56.287 -0.080 0.000 0.935 68 K CB -1.184 31.267 32.500 -0.081 0.000 0.715 68 K HN -0.073 nan 8.250 nan 0.000 0.439 69 A N 0.795 123.547 122.820 -0.113 0.000 1.908 69 A HA -0.132 4.186 4.320 -0.002 0.000 0.218 69 A C 2.198 179.781 177.584 -0.002 0.000 1.181 69 A CA 1.736 53.761 52.037 -0.019 0.000 0.627 69 A CB -0.768 18.260 19.000 0.046 0.000 0.818 69 A HN 0.337 nan 8.150 nan 0.000 0.445 70 L N -0.881 120.329 121.223 -0.022 0.000 2.046 70 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 70 L C 3.072 179.930 176.870 -0.020 0.000 1.077 70 L CA 1.092 55.923 54.840 -0.016 0.000 0.747 70 L CB -0.524 41.527 42.059 -0.014 0.000 0.896 70 L HN 0.433 nan 8.230 nan 0.000 0.432 71 A N -1.047 121.766 122.820 -0.012 0.000 1.972 71 A HA -0.182 4.136 4.320 -0.002 0.000 0.219 71 A C 2.191 179.800 177.584 0.042 0.000 1.169 71 A CA 1.218 53.260 52.037 0.007 0.000 0.635 71 A CB -0.249 18.758 19.000 0.013 0.000 0.810 71 A HN 0.380 nan 8.150 nan 0.000 0.446 72 Q N -0.572 119.258 119.800 0.051 0.000 2.424 72 Q HA 0.167 4.506 4.340 -0.002 0.000 0.204 72 Q C 1.925 177.952 176.000 0.045 0.000 0.933 72 Q CA 0.212 56.084 55.803 0.115 0.000 0.929 72 Q CB -0.157 28.631 28.738 0.084 0.000 1.037 72 Q HN 0.720 nan 8.270 nan 0.000 0.511 73 L N 0.831 122.037 121.223 -0.030 0.000 2.043 73 L HA -0.194 4.145 4.340 -0.002 0.000 0.212 73 L C -0.590 176.196 176.870 -0.141 0.000 1.075 73 L CA 1.497 56.290 54.840 -0.077 0.000 0.752 73 L CB -1.696 40.311 42.059 -0.087 0.000 0.891 73 L HN 0.125 nan 8.230 nan 0.000 0.432 74 P HA -0.156 nan 4.420 nan 0.000 0.221 74 P C 1.072 178.149 177.300 -0.371 0.000 1.145 74 P CA 1.361 64.253 63.100 -0.346 0.000 0.795 74 P CB -0.088 31.315 31.700 -0.495 0.000 0.775 75 H N -2.330 116.724 119.070 -0.026 0.000 2.563 75 H HA 0.261 4.816 4.556 -0.002 0.000 0.264 75 H C 1.694 177.020 175.328 -0.003 0.000 0.957 75 H CA 0.614 56.654 56.048 -0.014 0.000 1.173 75 H CB 0.154 29.909 29.762 -0.013 0.000 1.420 75 H HN 0.218 nan 8.280 nan 0.000 0.551 76 L N 0.315 121.574 121.223 0.060 0.000 2.609 76 L HA 0.137 4.475 4.340 -0.002 0.000 0.230 76 L C 0.509 177.415 176.870 0.061 0.000 1.064 76 L CA 0.018 54.898 54.840 0.066 0.000 0.873 76 L CB 0.956 43.033 42.059 0.030 0.000 1.139 76 L HN -0.027 nan 8.230 nan 0.000 0.490 77 V N -3.553 116.296 119.914 -0.109 0.000 2.914 77 V HA 0.671 4.789 4.120 -0.002 0.000 0.314 77 V C -2.772 173.125 176.094 -0.327 0.000 1.084 77 V CA -2.162 59.905 62.300 -0.390 0.000 0.963 77 V CB 1.872 33.436 31.823 -0.431 0.000 1.025 77 V HN -0.169 nan 8.190 nan 0.000 0.432 78 P HA 0.381 nan 4.420 nan 0.000 0.276 78 P C -2.281 174.900 177.300 -0.199 0.000 1.252 78 P CA -1.684 61.272 63.100 -0.240 0.000 0.802 78 P CB 0.654 32.222 31.700 -0.220 0.000 1.035 79 P HA -0.164 nan 4.420 nan 0.000 0.218 79 P C 1.100 178.339 177.300 -0.102 0.000 1.148 79 P CA 1.589 64.627 63.100 -0.104 0.000 0.822 79 P CB -0.024 31.633 31.700 -0.072 0.000 0.784 80 E N -0.836 119.302 120.200 -0.103 0.000 2.209 80 E HA -0.090 4.259 4.350 -0.002 0.000 0.196 80 E C 1.913 178.452 176.600 -0.103 0.000 0.993 80 E CA 1.248 57.597 56.400 -0.085 0.000 0.819 80 E CB -0.589 29.068 29.700 -0.070 0.000 0.745 80 E HN 0.322 nan 8.360 nan 0.000 0.477 81 M N -1.011 118.493 119.600 -0.160 0.000 2.333 81 M HA 0.176 4.655 4.480 -0.002 0.000 0.257 81 M C 1.399 177.605 176.300 -0.156 0.000 1.078 81 M CA -0.178 55.017 55.300 -0.174 0.000 1.005 81 M CB 0.366 32.789 32.600 -0.295 0.000 1.444 81 M HN 0.107 nan 8.290 nan 0.000 0.496 82 M N 1.362 120.878 119.600 -0.140 0.000 2.080 82 M HA -0.205 4.274 4.480 -0.002 0.000 0.260 82 M C 1.917 178.163 176.300 -0.089 0.000 1.068 82 M CA 2.103 57.331 55.300 -0.121 0.000 1.109 82 M CB -0.234 32.303 32.600 -0.105 0.000 1.342 82 M HN 0.167 nan 8.290 nan 0.000 0.405 83 E N -0.725 119.434 120.200 -0.068 0.000 2.072 83 E HA -0.155 4.193 4.350 -0.002 0.000 0.191 83 E C 1.754 178.330 176.600 -0.040 0.000 0.985 83 E CA 1.515 57.887 56.400 -0.046 0.000 0.801 83 E CB -0.102 29.578 29.700 -0.034 0.000 0.750 83 E HN 0.383 nan 8.360 nan 0.000 0.452 84 M N 0.044 119.618 119.600 -0.043 0.000 2.319 84 M HA 0.008 4.487 4.480 -0.002 0.000 0.265 84 M C 2.199 178.470 176.300 -0.049 0.000 1.068 84 M CA 1.005 56.288 55.300 -0.028 0.000 1.118 84 M CB -0.784 31.809 32.600 -0.011 0.000 1.395 84 M HN 0.020 nan 8.290 nan 0.000 0.435 85 S N 0.083 115.729 115.700 -0.090 0.000 2.355 85 S HA -0.099 4.370 4.470 -0.002 0.000 0.222 85 S C 1.983 176.518 174.600 -0.108 0.000 1.031 85 S CA 1.081 59.198 58.200 -0.139 0.000 0.993 85 S CB -0.210 62.886 63.200 -0.173 0.000 0.859 85 S HN 0.447 nan 8.310 nan 0.000 0.453 86 R N 1.505 121.964 120.500 -0.069 0.000 2.083 86 R HA -0.104 4.235 4.340 -0.002 0.000 0.237 86 R C 2.026 178.324 176.300 -0.003 0.000 1.137 86 R CA 1.585 57.666 56.100 -0.033 0.000 0.951 86 R CB -0.195 30.087 30.300 -0.030 0.000 0.851 86 R HN 0.271 nan 8.270 nan 0.000 0.434 87 K N -0.159 120.239 120.400 -0.003 0.000 2.097 87 K HA -0.064 4.255 4.320 -0.002 0.000 0.206 87 K C 2.191 178.820 176.600 0.049 0.000 1.049 87 K CA 1.849 58.150 56.287 0.022 0.000 0.933 87 K CB -0.000 32.510 32.500 0.017 0.000 0.717 87 K HN 0.130 nan 8.250 nan 0.000 0.442 88 S N 0.485 116.202 115.700 0.029 0.000 2.387 88 S HA -0.081 4.387 4.470 -0.002 0.000 0.226 88 S C 2.072 176.766 174.600 0.157 0.000 1.026 88 S CA 0.863 59.112 58.200 0.081 0.000 0.972 88 S CB -0.085 63.124 63.200 0.015 0.000 0.814 88 S HN 0.028 nan 8.310 nan 0.000 0.477 89 V N 2.072 122.021 119.914 0.059 0.000 2.343 89 V HA -0.198 3.921 4.120 -0.002 0.000 0.247 89 V C 2.337 178.632 176.094 0.336 0.000 1.051 89 V CA 1.735 64.198 62.300 0.272 0.000 1.036 89 V CB -0.632 31.306 31.823 0.191 0.000 0.654 89 V HN 0.493 nan 8.190 nan 0.000 0.451 90 E N 0.158 120.469 120.200 0.186 0.000 2.047 90 E HA -0.164 4.185 4.350 -0.002 0.000 0.191 90 E C 2.342 179.038 176.600 0.160 0.000 0.987 90 E CA 1.236 57.729 56.400 0.154 0.000 0.799 90 E CB -0.362 29.391 29.700 0.088 0.000 0.752 90 E HN 0.588 nan 8.360 nan 0.000 0.449 91 A N 0.518 123.425 122.820 0.145 0.000 1.940 91 A HA -0.182 4.137 4.320 -0.002 0.000 0.219 91 A C 2.061 179.729 177.584 0.140 0.000 1.176 91 A CA 1.208 53.318 52.037 0.120 0.000 0.631 91 A CB -0.387 18.674 19.000 0.102 0.000 0.814 91 A HN 0.383 nan 8.150 nan 0.000 0.446 92 c N -0.192 118.536 118.600 0.213 0.000 2.688 92 c HA 0.226 4.795 4.570 -0.002 0.000 0.297 92 c C 2.309 176.551 174.090 0.253 0.000 1.308 92 c CA -0.151 56.277 56.329 0.165 0.000 1.726 92 c CB -1.537 41.038 42.510 0.108 0.000 1.982 92 c HN 0.770 nan 8.230 nan 0.000 0.604 93 R N 1.117 121.825 120.500 0.346 0.000 2.127 93 R HA -0.102 4.236 4.340 -0.002 0.000 0.238 93 R C 0.384 176.949 176.300 0.442 0.000 1.134 93 R CA 1.766 58.160 56.100 0.491 0.000 0.975 93 R CB -0.282 30.202 30.300 0.306 0.000 0.865 93 R HN 0.341 nan 8.270 nan 0.000 0.447 94 D N -0.156 120.374 120.400 0.217 0.000 2.431 94 D HA 0.080 4.718 4.640 -0.002 0.000 0.213 94 D C 0.825 177.077 176.300 -0.080 0.000 1.130 94 D CA 0.184 54.203 54.000 0.031 0.000 0.834 94 D CB 0.740 41.535 40.800 -0.009 0.000 0.985 94 D HN 0.145 nan 8.370 nan 0.000 0.504 95 T N 0.357 114.939 114.554 0.047 0.000 2.699 95 T HA -0.228 4.120 4.350 -0.002 0.000 0.268 95 T C 1.766 176.547 174.700 0.136 0.000 1.036 95 T CA 1.814 63.950 62.100 0.059 0.000 1.147 95 T CB -0.428 68.451 68.868 0.018 0.000 0.862 95 T HN 0.545 nan 8.240 nan 0.000 0.446 96 H N 1.323 120.485 119.070 0.153 0.000 2.457 96 H HA 0.079 4.634 4.556 -0.002 0.000 0.297 96 H C 1.917 177.365 175.328 0.200 0.000 1.092 96 H CA 1.193 57.365 56.048 0.207 0.000 1.309 96 H CB -0.324 29.533 29.762 0.157 0.000 1.382 96 H HN 0.259 nan 8.280 nan 0.000 0.535 97 K N 0.352 120.482 120.400 -0.450 0.000 2.280 97 K HA -0.116 4.203 4.320 -0.002 0.000 0.202 97 K C 1.716 178.216 176.600 -0.167 0.000 1.047 97 K CA 1.346 57.464 56.287 -0.283 0.000 0.942 97 K CB 0.020 32.326 32.500 -0.323 0.000 0.739 97 K HN 0.581 nan 8.250 nan 0.000 0.457 98 Q N -0.495 119.162 119.800 -0.238 0.000 2.444 98 Q HA 0.053 4.392 4.340 -0.002 0.000 0.206 98 Q C -0.452 175.049 176.000 -0.831 0.000 0.948 98 Q CA 0.419 55.891 55.803 -0.553 0.000 0.946 98 Q CB 0.219 28.488 28.738 -0.782 0.000 1.027 98 Q HN 0.112 nan 8.270 nan 0.000 0.513 99 F N -1.100 118.845 119.950 -0.007 0.000 2.577 99 F HA 0.370 4.895 4.527 -0.003 0.000 0.318 99 F C 0.894 176.713 175.800 0.032 0.000 1.065 99 F CA -1.036 56.972 58.000 0.013 0.000 0.929 99 F CB 1.452 40.463 39.000 0.019 0.000 1.237 99 F HN -0.386 nan 8.300 nan 0.000 0.468 100 K N -0.186 120.336 120.400 0.203 0.000 2.313 100 K HA 0.098 4.416 4.320 -0.002 0.000 0.197 100 K C 0.284 176.957 176.600 0.121 0.000 1.061 100 K CA 0.432 56.794 56.287 0.125 0.000 0.980 100 K CB 0.418 32.965 32.500 0.079 0.000 0.888 100 K HN 0.509 nan 8.250 nan 0.000 0.502 101 E N 1.602 121.877 120.200 0.125 0.000 2.231 101 E HA 0.076 4.424 4.350 -0.002 0.000 0.277 101 E C 0.700 177.351 176.600 0.086 0.000 0.999 101 E CA 0.048 56.500 56.400 0.088 0.000 0.827 101 E CB 1.682 31.421 29.700 0.065 0.000 1.101 101 E HN 0.061 nan 8.360 nan 0.000 0.393 102 S N 2.615 118.359 115.700 0.073 0.000 2.356 102 S HA -0.178 4.291 4.470 -0.002 0.000 0.223 102 S C 1.963 176.597 174.600 0.058 0.000 1.032 102 S CA 1.386 59.630 58.200 0.073 0.000 1.005 102 S CB -0.605 62.636 63.200 0.069 0.000 0.867 102 S HN 0.664 nan 8.310 nan 0.000 0.449 103 c N 2.058 120.683 118.600 0.042 0.000 2.446 103 c HA 0.039 4.608 4.570 -0.002 0.000 0.277 103 c C 2.847 176.937 174.090 -0.001 0.000 1.275 103 c CA 0.881 57.221 56.329 0.018 0.000 1.727 103 c CB -1.420 41.087 42.510 -0.005 0.000 2.010 103 c HN 0.787 nan 8.230 nan 0.000 0.486 104 E N 1.039 121.228 120.200 -0.018 0.000 2.085 104 E HA -0.238 4.111 4.350 -0.002 0.000 0.194 104 E C 2.284 178.808 176.600 -0.126 0.000 0.994 104 E CA 1.208 57.564 56.400 -0.075 0.000 0.801 104 E CB -0.170 29.502 29.700 -0.047 0.000 0.743 104 E HN 0.578 nan 8.360 nan 0.000 0.453 105 R N -0.014 120.483 120.500 -0.005 0.000 2.091 105 R HA -0.142 4.196 4.340 -0.002 0.000 0.238 105 R C 2.512 178.792 176.300 -0.033 0.000 1.136 105 R CA 1.651 57.781 56.100 0.051 0.000 0.959 105 R CB -0.260 30.143 30.300 0.172 0.000 0.856 105 R HN 0.128 nan 8.270 nan 0.000 0.437 106 V N -0.269 119.634 119.914 -0.019 0.000 2.307 106 V HA -0.255 3.864 4.120 -0.002 0.000 0.245 106 V C 1.894 177.896 176.094 -0.153 0.000 1.045 106 V CA 1.658 63.928 62.300 -0.049 0.000 1.024 106 V CB -0.649 31.198 31.823 0.039 0.000 0.651 106 V HN 0.289 nan 8.190 nan 0.000 0.449 107 Y N 0.870 121.032 120.300 -0.231 0.000 2.207 107 Y HA -0.238 4.311 4.550 -0.002 0.000 0.287 107 Y C 2.735 178.405 175.900 -0.384 0.000 1.156 107 Y CA 1.798 59.741 58.100 -0.261 0.000 1.182 107 Y CB -0.077 38.274 38.460 -0.182 0.000 0.979 107 Y HN 0.219 nan 8.280 nan 0.000 0.521 108 Q N -0.815 118.759 119.800 -0.376 0.000 2.167 108 Q HA -0.129 4.210 4.340 -0.002 0.000 0.202 108 Q C 2.172 177.830 176.000 -0.571 0.000 0.970 108 Q CA 1.837 57.292 55.803 -0.580 0.000 0.855 108 Q CB -0.578 27.544 28.738 -1.026 0.000 0.911 108 Q HN 0.477 nan 8.270 nan 0.000 0.438 109 T N 1.454 115.687 114.554 -0.536 0.000 2.708 109 T HA -0.130 4.219 4.350 -0.002 0.000 0.266 109 T C 1.908 175.881 174.700 -1.211 0.000 1.037 109 T CA 1.503 63.139 62.100 -0.775 0.000 1.146 109 T CB -0.249 68.161 68.868 -0.763 0.000 0.865 109 T HN 0.408 nan 8.240 nan 0.000 0.435 110 A N 1.518 123.730 122.820 -1.013 0.000 1.933 110 A HA -0.133 4.186 4.320 -0.002 0.000 0.218 110 A C 2.223 179.178 177.584 -1.048 0.000 1.175 110 A CA 1.999 53.528 52.037 -0.846 0.000 0.628 110 A CB -0.568 17.947 19.000 -0.807 0.000 0.814 110 A HN 0.491 nan 8.150 nan 0.000 0.444 111 K N -0.631 118.873 120.400 -1.493 0.000 2.063 111 K HA -0.209 4.110 4.320 -0.002 0.000 0.208 111 K C 2.150 178.160 176.600 -0.983 0.000 1.048 111 K CA 1.669 56.823 56.287 -1.888 0.000 0.928 111 K CB -0.519 31.202 32.500 -1.297 0.000 0.713 111 K HN 0.541 nan 8.250 nan 0.000 0.442 112 c N 0.603 118.803 118.600 -0.668 0.000 2.429 112 c HA -0.092 4.477 4.570 -0.002 0.000 0.277 112 c C 2.381 176.375 174.090 -0.160 0.000 1.262 112 c CA 0.365 56.478 56.329 -0.360 0.000 1.733 112 c CB -1.335 41.010 42.510 -0.274 0.000 2.010 112 c HN 0.518 nan 8.230 nan 0.000 0.483 113 F N 1.287 121.119 119.950 -0.196 0.000 2.120 113 F HA -0.091 4.434 4.527 -0.003 0.000 0.300 113 F C 2.956 178.776 175.800 0.033 0.000 1.095 113 F CA 1.726 59.742 58.000 0.027 0.000 1.249 113 F CB -1.678 37.492 39.000 0.284 0.000 0.995 113 F HN 0.270 nan 8.300 nan 0.000 0.480 114 S N -0.404 115.218 115.700 -0.131 0.000 2.370 114 S HA -0.175 4.294 4.470 -0.002 0.000 0.226 114 S C 1.927 176.453 174.600 -0.124 0.000 1.033 114 S CA 1.321 59.306 58.200 -0.358 0.000 1.011 114 S CB -0.225 62.489 63.200 -0.810 0.000 0.852 114 S HN 0.318 nan 8.310 nan 0.000 0.457 115 E N 0.916 121.023 120.200 -0.156 0.000 2.418 115 E HA 0.051 4.400 4.350 -0.002 0.000 0.197 115 E C 1.189 177.783 176.600 -0.010 0.000 1.026 115 E CA 0.399 56.749 56.400 -0.084 0.000 0.862 115 E CB -0.215 29.416 29.700 -0.115 0.000 0.799 115 E HN 0.600 nan 8.360 nan 0.000 0.518 116 N N -0.524 118.201 118.700 0.042 0.000 2.210 116 N HA 0.091 4.829 4.740 -0.002 0.000 0.203 116 N C 0.997 176.557 175.510 0.083 0.000 1.175 116 N CA 0.252 53.343 53.050 0.068 0.000 0.894 116 N CB 0.844 39.387 38.487 0.094 0.000 1.041 116 N HN -0.011 nan 8.380 nan 0.000 0.506 117 A N 0.838 123.730 122.820 0.120 0.000 2.307 117 A HA 0.073 4.391 4.320 -0.002 0.000 0.218 117 A C 0.352 177.991 177.584 0.090 0.000 1.228 117 A CA 0.132 52.239 52.037 0.116 0.000 0.857 117 A CB -0.098 19.018 19.000 0.193 0.000 0.897 117 A HN 0.178 nan 8.150 nan 0.000 0.495 118 D N -2.650 117.793 120.400 0.073 0.000 2.772 118 D HA -0.181 4.458 4.640 -0.002 0.000 0.233 118 D C 1.040 177.380 176.300 0.067 0.000 1.143 118 D CA 1.979 56.012 54.000 0.055 0.000 0.700 118 D CB -1.445 39.377 40.800 0.037 0.000 1.076 118 D HN 1.347 nan 8.370 nan 0.000 0.430 119 G N -1.142 107.716 108.800 0.097 0.000 2.195 119 G HA2 -0.377 3.582 3.960 -0.002 0.000 0.246 119 G HA3 -0.377 3.582 3.960 -0.002 0.000 0.246 119 G C 0.819 175.805 174.900 0.142 0.000 0.984 119 G CA 0.510 45.677 45.100 0.112 0.000 0.633 119 G HN 0.520 nan 8.290 nan 0.000 0.525 120 Q N -0.808 119.073 119.800 0.135 0.000 2.444 120 Q HA 0.267 4.606 4.340 -0.002 0.000 0.206 120 Q C 0.746 176.853 176.000 0.179 0.000 0.948 120 Q CA -0.358 55.514 55.803 0.115 0.000 0.946 120 Q CB 0.275 29.037 28.738 0.040 0.000 1.027 120 Q HN 0.569 nan 8.270 nan 0.000 0.513 121 F N 1.836 121.857 119.950 0.119 0.000 2.590 121 F HA 0.054 4.581 4.527 -0.001 0.000 0.389 121 F C -0.113 175.830 175.800 0.238 0.000 1.049 121 F CA 0.692 58.808 58.000 0.194 0.000 1.199 121 F CB 0.265 39.399 39.000 0.223 0.000 1.058 121 F HN -0.089 nan 8.300 nan 0.000 0.556 122 M N 7.833 127.352 119.600 -0.135 0.000 2.326 122 M HA 0.253 4.732 4.480 -0.002 0.000 0.292 122 M C -1.907 174.306 176.300 -0.145 0.000 1.081 122 M CA -0.427 54.896 55.300 0.038 0.000 0.919 122 M CB 1.611 34.350 32.600 0.232 0.000 1.634 122 M HN 0.758 nan 8.290 nan 0.000 0.451 123 W N 6.581 127.768 121.300 -0.187 0.000 2.819 123 W HA 0.524 5.183 4.660 -0.002 0.000 0.337 123 W C -2.980 173.544 176.519 0.008 0.000 1.077 123 W CA -1.691 55.586 57.345 -0.113 0.000 1.226 123 W CB 1.813 31.312 29.460 0.067 0.000 1.419 123 W HN 0.399 nan 8.180 nan 0.000 0.502 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P CA 0.000 63.054 63.100 -0.077 0.000 0.800 124 P CB 0.000 31.552 31.700 -0.246 0.000 0.726