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 3b87_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTMEQFLTSL DMIRSGcAPK FKLKTEDLDR LRVGDFNFPP SQDLMcYTKc DATA SEQUENCE VSLMAGAVNK 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 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 T N 1.308 115.884 114.554 0.036 0.000 2.849 2 T HA 0.441 4.790 4.350 -0.002 0.000 0.284 2 T C 0.942 175.682 174.700 0.066 0.000 1.004 2 T CA -0.442 61.676 62.100 0.031 0.000 1.021 2 T CB 0.916 69.802 68.868 0.030 0.000 1.013 2 T HN 0.815 nan 8.240 nan 0.000 0.527 3 M N 0.522 120.155 119.600 0.054 0.000 2.086 3 M HA -0.009 4.470 4.480 -0.002 0.000 0.261 3 M C 2.140 178.518 176.300 0.130 0.000 1.067 3 M CA 1.777 57.138 55.300 0.101 0.000 1.116 3 M CB -1.317 31.319 32.600 0.060 0.000 1.348 3 M HN 0.895 nan 8.290 nan 0.000 0.407 4 E N -0.169 120.075 120.200 0.075 0.000 2.097 4 E HA -0.288 4.060 4.350 -0.002 0.000 0.196 4 E C 2.095 178.728 176.600 0.054 0.000 1.000 4 E CA 2.122 58.554 56.400 0.054 0.000 0.804 4 E CB -0.374 29.346 29.700 0.033 0.000 0.740 4 E HN 0.757 nan 8.360 nan 0.000 0.454 5 Q N -1.277 118.565 119.800 0.070 0.000 2.119 5 Q HA -0.166 4.173 4.340 -0.002 0.000 0.201 5 Q C 1.988 178.041 176.000 0.088 0.000 0.972 5 Q CA 1.384 57.226 55.803 0.065 0.000 0.847 5 Q CB -0.284 28.496 28.738 0.070 0.000 0.903 5 Q HN 0.399 nan 8.270 nan 0.000 0.433 6 F N 0.917 120.854 119.950 -0.022 0.000 2.102 6 F HA -0.187 4.343 4.527 0.006 0.000 0.298 6 F C 1.681 177.456 175.800 -0.040 0.000 1.105 6 F CA 1.393 59.372 58.000 -0.036 0.000 1.239 6 F CB -0.280 38.697 39.000 -0.039 0.000 0.991 6 F HN 0.055 nan 8.300 nan 0.000 0.474 7 L N -0.684 120.496 121.223 -0.071 0.000 2.017 7 L HA -0.244 4.094 4.340 -0.002 0.000 0.208 7 L C 2.335 179.098 176.870 -0.178 0.000 1.073 7 L CA 1.851 56.592 54.840 -0.165 0.000 0.745 7 L CB -1.347 40.698 42.059 -0.023 0.000 0.894 7 L HN 0.107 nan 8.230 nan 0.000 0.432 8 T N -0.654 113.840 114.554 -0.100 0.000 2.759 8 T HA -0.192 4.157 4.350 -0.002 0.000 0.269 8 T C 2.116 176.743 174.700 -0.121 0.000 1.042 8 T CA 1.712 63.763 62.100 -0.083 0.000 1.140 8 T CB -0.264 68.581 68.868 -0.039 0.000 0.864 8 T HN 0.563 nan 8.240 nan 0.000 0.455 9 S N 1.631 117.231 115.700 -0.165 0.000 2.428 9 S HA 0.034 4.502 4.470 -0.002 0.000 0.230 9 S C 2.092 176.536 174.600 -0.260 0.000 1.014 9 S CA 0.524 58.617 58.200 -0.177 0.000 0.957 9 S CB -0.769 62.349 63.200 -0.137 0.000 0.784 9 S HN 0.468 nan 8.310 nan 0.000 0.499 10 L N 1.360 122.346 121.223 -0.395 0.000 2.012 10 L HA -0.115 4.223 4.340 -0.002 0.000 0.210 10 L C 2.353 179.112 176.870 -0.186 0.000 1.073 10 L CA 1.742 56.366 54.840 -0.359 0.000 0.748 10 L CB -0.671 41.140 42.059 -0.412 0.000 0.891 10 L HN 0.310 nan 8.230 nan 0.000 0.431 11 D N -0.700 119.616 120.400 -0.139 0.000 2.289 11 D HA -0.100 4.538 4.640 -0.002 0.000 0.207 11 D C 2.137 178.408 176.300 -0.048 0.000 0.966 11 D CA 0.649 54.607 54.000 -0.069 0.000 0.868 11 D CB 0.251 41.019 40.800 -0.053 0.000 0.943 11 D HN 0.330 nan 8.370 nan 0.000 0.514 12 M N 0.196 119.756 119.600 -0.067 0.000 2.132 12 M HA -0.118 4.360 4.480 -0.002 0.000 0.263 12 M C 1.884 178.160 176.300 -0.039 0.000 1.065 12 M CA 1.345 56.617 55.300 -0.046 0.000 1.122 12 M CB 0.082 32.651 32.600 -0.051 0.000 1.365 12 M HN -0.121 nan 8.290 nan 0.000 0.411 13 I N -0.368 120.157 120.570 -0.074 0.000 2.286 13 I HA -0.254 3.914 4.170 -0.002 0.000 0.245 13 I C 2.681 178.792 176.117 -0.009 0.000 1.104 13 I CA 1.034 62.289 61.300 -0.076 0.000 1.397 13 I CB -0.529 37.372 38.000 -0.165 0.000 1.072 13 I HN 0.361 nan 8.210 nan 0.000 0.417 14 R N 0.519 121.034 120.500 0.024 0.000 2.083 14 R HA -0.218 4.121 4.340 -0.002 0.000 0.237 14 R C 2.519 178.906 176.300 0.146 0.000 1.137 14 R CA 2.004 58.200 56.100 0.160 0.000 0.951 14 R CB -0.328 30.048 30.300 0.126 0.000 0.851 14 R HN 0.248 nan 8.270 nan 0.000 0.434 15 S N -0.685 115.056 115.700 0.069 0.000 2.370 15 S HA -0.123 4.346 4.470 -0.002 0.000 0.226 15 S C 1.936 176.579 174.600 0.070 0.000 1.033 15 S CA 1.656 59.890 58.200 0.056 0.000 1.011 15 S CB -0.507 62.707 63.200 0.023 0.000 0.852 15 S HN 0.633 nan 8.310 nan 0.000 0.457 16 G N -0.698 108.139 108.800 0.061 0.000 2.422 16 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.218 16 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.218 16 G C 1.571 176.536 174.900 0.109 0.000 1.140 16 G CA 1.069 46.205 45.100 0.061 0.000 0.775 16 G HN 0.628 nan 8.290 nan 0.000 0.545 17 c N -0.024 118.683 118.600 0.178 0.000 2.520 17 c HA 0.484 5.053 4.570 -0.002 0.000 0.291 17 c C 3.427 177.829 174.090 0.520 0.000 1.364 17 c CA 0.479 56.994 56.329 0.311 0.000 1.781 17 c CB -0.427 42.196 42.510 0.188 0.000 2.171 17 c HN 0.525 nan 8.230 nan 0.000 0.516 18 A N 2.027 125.155 122.820 0.512 0.000 1.917 18 A HA -0.135 4.184 4.320 -0.002 0.000 0.219 18 A C -0.180 177.567 177.584 0.272 0.000 1.182 18 A CA 2.057 54.322 52.037 0.380 0.000 0.633 18 A CB -1.903 17.179 19.000 0.137 0.000 0.819 18 A HN 0.502 nan 8.150 nan 0.000 0.448 19 P HA -0.046 nan 4.420 nan 0.000 0.234 19 P C 0.603 177.923 177.300 0.034 0.000 1.167 19 P CA 0.921 64.073 63.100 0.086 0.000 0.763 19 P CB -0.025 31.706 31.700 0.052 0.000 0.835 20 K N -1.546 118.858 120.400 0.007 0.000 2.487 20 K HA 0.131 4.450 4.320 -0.002 0.000 0.192 20 K C 0.027 176.286 176.600 -0.568 0.000 1.027 20 K CA 0.339 56.455 56.287 -0.286 0.000 1.054 20 K CB -0.083 32.168 32.500 -0.416 0.000 0.824 20 K HN 0.203 nan 8.250 nan 0.000 0.510 21 F N 0.136 120.128 119.950 0.071 0.000 2.629 21 F HA 0.305 4.827 4.527 -0.008 0.000 0.316 21 F C -0.250 175.563 175.800 0.023 0.000 1.081 21 F CA -1.289 56.747 58.000 0.060 0.000 0.954 21 F CB 1.412 40.472 39.000 0.101 0.000 1.337 21 F HN -0.406 nan 8.300 nan 0.000 0.474 22 K N 2.942 123.481 120.400 0.232 0.000 2.292 22 K HA 0.664 4.983 4.320 -0.002 0.000 0.270 22 K C -1.769 174.879 176.600 0.081 0.000 1.062 22 K CA -0.090 56.264 56.287 0.112 0.000 0.916 22 K CB 0.298 32.843 32.500 0.076 0.000 1.166 22 K HN 0.615 nan 8.250 nan 0.000 0.458 23 L N 3.371 124.614 121.223 0.034 0.000 2.371 23 L HA 0.491 4.829 4.340 -0.002 0.000 0.262 23 L C -0.472 176.370 176.870 -0.046 0.000 1.006 23 L CA -1.210 53.611 54.840 -0.032 0.000 0.818 23 L CB 2.105 44.097 42.059 -0.112 0.000 1.354 23 L HN 0.386 nan 8.230 nan 0.000 0.415 24 K N 0.669 121.033 120.400 -0.060 0.000 2.183 24 K HA 0.302 4.620 4.320 -0.002 0.000 0.274 24 K C 0.549 177.097 176.600 -0.088 0.000 1.009 24 K CA -0.428 55.820 56.287 -0.065 0.000 0.888 24 K CB 1.863 34.324 32.500 -0.064 0.000 1.078 24 K HN 0.586 nan 8.250 nan 0.000 0.459 25 T N 1.606 116.114 114.554 -0.078 0.000 2.759 25 T HA -0.153 4.195 4.350 -0.002 0.000 0.269 25 T C 1.511 176.153 174.700 -0.096 0.000 1.042 25 T CA 1.545 63.597 62.100 -0.079 0.000 1.140 25 T CB 0.055 68.888 68.868 -0.058 0.000 0.864 25 T HN 0.631 nan 8.240 nan 0.000 0.455 26 E N 1.392 121.523 120.200 -0.114 0.000 2.338 26 E HA -0.155 4.194 4.350 -0.002 0.000 0.197 26 E C 1.021 177.468 176.600 -0.255 0.000 1.007 26 E CA 1.052 57.355 56.400 -0.162 0.000 0.849 26 E CB -0.238 29.364 29.700 -0.165 0.000 0.774 26 E HN 0.402 nan 8.360 nan 0.000 0.506 27 D N 1.388 121.660 120.400 -0.213 0.000 2.144 27 D HA 0.035 4.673 4.640 -0.002 0.000 0.207 27 D C 2.325 178.600 176.300 -0.041 0.000 0.970 27 D CA 0.668 54.558 54.000 -0.183 0.000 0.853 27 D CB -0.300 40.513 40.800 0.023 0.000 1.007 27 D HN 0.151 nan 8.370 nan 0.000 0.469 28 L N 0.892 122.070 121.223 -0.076 0.000 2.042 28 L HA -0.188 4.150 4.340 -0.002 0.000 0.210 28 L C 1.633 178.507 176.870 0.006 0.000 1.076 28 L CA 1.195 56.001 54.840 -0.057 0.000 0.749 28 L CB -0.330 41.648 42.059 -0.134 0.000 0.893 28 L HN -0.042 nan 8.230 nan 0.000 0.432 29 D N -0.698 119.683 120.400 -0.032 0.000 2.277 29 D HA -0.061 4.578 4.640 -0.002 0.000 0.208 29 D C 2.310 178.610 176.300 0.000 0.000 0.962 29 D CA 0.556 54.551 54.000 -0.009 0.000 0.865 29 D CB 0.024 40.807 40.800 -0.029 0.000 0.939 29 D HN 0.210 nan 8.370 nan 0.000 0.510 30 R N 0.137 120.610 120.500 -0.045 0.000 2.066 30 R HA 0.037 4.375 4.340 -0.002 0.000 0.232 30 R C 2.368 178.720 176.300 0.086 0.000 1.131 30 R CA 0.615 56.709 56.100 -0.011 0.000 0.955 30 R CB -0.251 29.941 30.300 -0.179 0.000 0.851 30 R HN 0.195 nan 8.270 nan 0.000 0.432 31 L N 0.246 121.493 121.223 0.041 0.000 2.079 31 L HA -0.189 4.149 4.340 -0.002 0.000 0.210 31 L C 2.618 179.640 176.870 0.255 0.000 1.081 31 L CA 1.242 56.037 54.840 -0.074 0.000 0.752 31 L CB -0.514 41.441 42.059 -0.173 0.000 0.896 31 L HN 0.130 nan 8.230 nan 0.000 0.433 32 R N 1.315 121.943 120.500 0.212 0.000 2.091 32 R HA -0.155 4.184 4.340 -0.002 0.000 0.238 32 R C 1.810 178.217 176.300 0.177 0.000 1.136 32 R CA 2.066 58.284 56.100 0.197 0.000 0.959 32 R CB -0.744 29.620 30.300 0.107 0.000 0.856 32 R HN 0.387 nan 8.270 nan 0.000 0.437 33 V N -2.538 117.478 119.914 0.170 0.000 3.577 33 V HA 0.435 4.554 4.120 -0.002 0.000 0.294 33 V C 0.983 177.228 176.094 0.251 0.000 1.317 33 V CA 0.418 62.818 62.300 0.167 0.000 1.169 33 V CB -0.257 31.636 31.823 0.116 0.000 1.011 33 V HN 0.472 nan 8.190 nan 0.000 0.426 34 G N 0.524 109.557 108.800 0.387 0.000 2.132 34 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.234 34 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.234 34 G C -0.123 175.093 174.900 0.527 0.000 0.989 34 G CA 0.272 45.726 45.100 0.590 0.000 0.676 34 G HN 0.706 nan 8.290 nan 0.000 0.522 35 D N -0.257 120.384 120.400 0.401 0.000 2.456 35 D HA 0.529 5.167 4.640 -0.002 0.000 0.219 35 D C 0.495 177.011 176.300 0.360 0.000 1.126 35 D CA -0.829 53.372 54.000 0.335 0.000 0.890 35 D CB -0.163 40.769 40.800 0.220 0.000 1.025 35 D HN 0.028 nan 8.370 nan 0.000 0.511 36 F N 1.733 121.749 119.950 0.110 0.000 2.641 36 F HA 0.205 4.731 4.527 -0.001 0.000 0.302 36 F C 1.517 177.278 175.800 -0.065 0.000 1.098 36 F CA -0.365 57.607 58.000 -0.048 0.000 1.318 36 F CB -0.167 38.687 39.000 -0.243 0.000 1.035 36 F HN 0.354 nan 8.300 nan 0.000 0.551 37 N N 1.789 120.632 118.700 0.239 0.000 3.303 37 N HA 0.156 4.894 4.740 -0.002 0.000 0.304 37 N C -1.173 174.505 175.510 0.281 0.000 1.302 37 N CA 0.104 53.264 53.050 0.183 0.000 1.213 37 N CB -0.230 38.350 38.487 0.155 0.000 1.481 37 N HN 0.171 nan 8.380 nan 0.000 0.546 38 F N -0.934 119.051 119.950 0.058 0.000 2.719 38 F HA 0.569 5.094 4.527 -0.003 0.000 0.309 38 F C -2.922 172.886 175.800 0.012 0.000 1.138 38 F CA -2.209 55.802 58.000 0.018 0.000 0.943 38 F CB 0.555 39.549 39.000 -0.011 0.000 1.304 38 F HN -0.061 nan 8.300 nan 0.000 0.445 39 P HA 0.240 nan 4.420 nan 0.000 0.271 39 P C -2.656 174.538 177.300 -0.177 0.000 1.233 39 P CA -0.681 62.365 63.100 -0.090 0.000 0.764 39 P CB 0.592 32.290 31.700 -0.004 0.000 0.825 40 P HA 0.096 nan 4.420 nan 0.000 0.277 40 P C 0.103 177.243 177.300 -0.265 0.000 1.240 40 P CA -0.212 62.616 63.100 -0.454 0.000 0.798 40 P CB 0.761 31.883 31.700 -0.963 0.000 0.979 41 S N 0.670 116.267 115.700 -0.172 0.000 2.655 41 S HA 0.079 4.548 4.470 -0.002 0.000 0.265 41 S C 1.337 175.844 174.600 -0.154 0.000 1.240 41 S CA -0.184 57.945 58.200 -0.118 0.000 0.986 41 S CB 0.722 63.890 63.200 -0.054 0.000 0.985 41 S HN 0.439 nan 8.310 nan 0.000 0.562 42 Q N 0.555 120.301 119.800 -0.090 0.000 2.079 42 Q HA -0.094 4.244 4.340 -0.002 0.000 0.200 42 Q C 1.294 177.267 176.000 -0.045 0.000 0.974 42 Q CA 2.263 58.025 55.803 -0.069 0.000 0.840 42 Q CB -0.860 27.869 28.738 -0.016 0.000 0.898 42 Q HN 0.885 nan 8.270 nan 0.000 0.430 43 D N -0.663 119.736 120.400 -0.002 0.000 2.104 43 D HA -0.174 4.465 4.640 -0.002 0.000 0.194 43 D C 1.566 177.759 176.300 -0.178 0.000 0.994 43 D CA 1.272 55.292 54.000 0.033 0.000 0.830 43 D CB -0.098 40.772 40.800 0.117 0.000 0.959 43 D HN 0.227 nan 8.370 nan 0.000 0.452 44 L N 0.055 121.192 121.223 -0.143 0.000 2.046 44 L HA -0.091 4.248 4.340 -0.002 0.000 0.208 44 L C 1.963 178.764 176.870 -0.116 0.000 1.077 44 L CA 1.544 56.300 54.840 -0.139 0.000 0.747 44 L CB -0.304 41.675 42.059 -0.133 0.000 0.896 44 L HN 0.133 nan 8.230 nan 0.000 0.432 45 M N -2.159 117.312 119.600 -0.214 0.000 2.132 45 M HA -0.255 4.224 4.480 -0.002 0.000 0.263 45 M C 2.336 178.599 176.300 -0.063 0.000 1.065 45 M CA 1.757 56.960 55.300 -0.161 0.000 1.122 45 M CB -0.639 31.806 32.600 -0.258 0.000 1.365 45 M HN 0.356 nan 8.290 nan 0.000 0.411 46 c N -0.817 117.712 118.600 -0.118 0.000 2.446 46 c HA -0.146 4.423 4.570 -0.002 0.000 0.279 46 c C 2.611 176.499 174.090 -0.337 0.000 1.366 46 c CA 0.197 56.476 56.329 -0.083 0.000 1.763 46 c CB -1.282 41.311 42.510 0.138 0.000 1.929 46 c HN 0.551 nan 8.230 nan 0.000 0.509 47 Y N 2.979 122.749 120.300 -0.883 0.000 2.128 47 Y HA -0.267 4.280 4.550 -0.005 0.000 0.284 47 Y C 2.748 178.608 175.900 -0.067 0.000 1.154 47 Y CA 2.473 60.114 58.100 -0.765 0.000 1.149 47 Y CB -0.778 37.328 38.460 -0.590 0.000 0.976 47 Y HN 0.427 nan 8.280 nan 0.000 0.505 48 T N -1.566 113.003 114.554 0.024 0.000 2.833 48 T HA -0.245 4.103 4.350 -0.002 0.000 0.269 48 T C 1.951 176.771 174.700 0.200 0.000 1.054 48 T CA 1.717 63.959 62.100 0.237 0.000 1.135 48 T CB -0.515 68.483 68.868 0.217 0.000 0.869 48 T HN 0.465 nan 8.240 nan 0.000 0.466 49 K N 0.038 120.494 120.400 0.093 0.000 2.025 49 K HA -0.090 4.229 4.320 -0.002 0.000 0.207 49 K C 2.723 179.383 176.600 0.100 0.000 1.049 49 K CA 1.319 57.673 56.287 0.111 0.000 0.933 49 K CB -0.802 31.759 32.500 0.101 0.000 0.714 49 K HN 0.462 nan 8.250 nan 0.000 0.438 50 c N 0.590 119.242 118.600 0.086 0.000 2.393 50 c HA -0.119 4.449 4.570 -0.002 0.000 0.276 50 c C 2.513 176.600 174.090 -0.006 0.000 1.215 50 c CA 1.130 57.520 56.329 0.101 0.000 1.743 50 c CB -0.847 41.816 42.510 0.255 0.000 2.044 50 c HN 0.412 nan 8.230 nan 0.000 0.464 51 V N 0.977 120.807 119.914 -0.140 0.000 2.282 51 V HA -0.208 3.911 4.120 -0.002 0.000 0.249 51 V C 2.705 178.738 176.094 -0.101 0.000 1.057 51 V CA 2.692 64.862 62.300 -0.216 0.000 1.032 51 V CB -0.820 30.772 31.823 -0.385 0.000 0.645 51 V HN 0.680 nan 8.190 nan 0.000 0.447 52 S N -0.412 115.321 115.700 0.055 0.000 2.406 52 S HA -0.029 4.440 4.470 -0.002 0.000 0.228 52 S C 1.875 176.535 174.600 0.100 0.000 1.020 52 S CA 1.143 59.422 58.200 0.132 0.000 0.965 52 S CB -0.270 63.091 63.200 0.268 0.000 0.798 52 S HN 0.445 nan 8.310 nan 0.000 0.488 53 L N 0.862 122.132 121.223 0.079 0.000 2.017 53 L HA -0.098 4.241 4.340 -0.002 0.000 0.208 53 L C 2.577 179.470 176.870 0.038 0.000 1.073 53 L CA 1.350 56.228 54.840 0.064 0.000 0.745 53 L CB -0.396 41.703 42.059 0.065 0.000 0.894 53 L HN 0.359 nan 8.230 nan 0.000 0.432 54 M N -0.553 119.055 119.600 0.015 0.000 2.159 54 M HA -0.170 4.308 4.480 -0.002 0.000 0.263 54 M C 2.119 178.414 176.300 -0.008 0.000 1.063 54 M CA 1.856 57.154 55.300 -0.004 0.000 1.110 54 M CB -0.051 32.533 32.600 -0.027 0.000 1.374 54 M HN 0.247 nan 8.290 nan 0.000 0.411 55 A N -0.530 122.284 122.820 -0.011 0.000 2.167 55 A HA 0.243 4.562 4.320 -0.002 0.000 0.214 55 A C 1.684 179.296 177.584 0.046 0.000 1.151 55 A CA 0.949 52.990 52.037 0.007 0.000 0.735 55 A CB -0.956 18.042 19.000 -0.004 0.000 0.802 55 A HN 0.803 nan 8.150 nan 0.000 0.467 56 G N -2.292 106.539 108.800 0.052 0.000 2.143 56 G HA2 -0.082 3.876 3.960 -0.002 0.000 0.249 56 G HA3 -0.082 3.876 3.960 -0.002 0.000 0.249 56 G C 1.002 175.951 174.900 0.082 0.000 0.981 56 G CA 0.896 46.029 45.100 0.055 0.000 0.665 56 G HN 1.408 nan 8.290 nan 0.000 0.528 57 A N -1.069 121.835 122.820 0.141 0.000 2.030 57 A HA 0.622 4.940 4.320 -0.002 0.000 0.215 57 A C 1.419 179.149 177.584 0.244 0.000 1.164 57 A CA 2.001 54.180 52.037 0.236 0.000 0.697 57 A CB 0.009 19.262 19.000 0.421 0.000 0.827 57 A HN 1.890 nan 8.150 nan 0.000 0.457 58 V N -1.665 118.362 119.914 0.188 0.000 3.046 58 V HA 0.636 4.755 4.120 -0.002 0.000 0.316 58 V C -0.616 175.519 176.094 0.069 0.000 1.104 58 V CA -0.938 61.445 62.300 0.139 0.000 1.006 58 V CB 1.524 33.441 31.823 0.157 0.000 1.058 58 V HN 0.469 nan 8.190 nan 0.000 0.440 59 N N 1.216 119.937 118.700 0.035 0.000 0.000 59 N HA 0.456 5.195 4.740 -0.002 0.000 0.000 59 N C 0.795 176.330 175.510 0.041 0.000 0.000 59 N CA -0.014 53.053 53.050 0.029 0.000 0.000 59 N CB 0.756 39.249 38.487 0.010 0.000 0.000 59 N HN 0.953 nan 8.380 nan 0.000 0.000 60 K N -0.190 120.233 120.400 0.039 0.000 2.283 60 K HA -0.029 4.289 4.320 -0.002 0.000 0.202 60 K C 1.603 178.233 176.600 0.050 0.000 1.048 60 K CA 1.208 57.524 56.287 0.048 0.000 0.948 60 K CB -0.867 31.658 32.500 0.042 0.000 0.742 60 K HN 0.658 nan 8.250 nan 0.000 0.458 61 K N -1.160 119.265 120.400 0.042 0.000 2.486 61 K HA 0.087 4.405 4.320 -0.002 0.000 0.194 61 K C 1.065 177.698 176.600 0.055 0.000 1.033 61 K CA 0.470 56.785 56.287 0.048 0.000 1.004 61 K CB 0.148 32.675 32.500 0.043 0.000 0.798 61 K HN 0.553 nan 8.250 nan 0.000 0.495 62 G N 2.117 110.946 108.800 0.049 0.000 2.143 62 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.249 62 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.249 62 G C -0.490 174.417 174.900 0.013 0.000 0.981 62 G CA -0.044 45.089 45.100 0.055 0.000 0.665 62 G HN 0.407 nan 8.290 nan 0.000 0.528 63 E N -0.146 120.012 120.200 -0.070 0.000 2.259 63 E HA 0.442 4.790 4.350 -0.002 0.000 0.281 63 E C -0.132 176.288 176.600 -0.300 0.000 1.037 63 E CA -0.881 55.297 56.400 -0.370 0.000 0.854 63 E CB 0.855 30.392 29.700 -0.271 0.000 1.051 63 E HN 0.204 nan 8.360 nan 0.000 0.409 64 F N 3.836 123.405 119.950 -0.634 0.000 2.456 64 F HA 0.098 4.623 4.527 -0.003 0.000 0.358 64 F C 0.306 176.044 175.800 -0.104 0.000 1.095 64 F CA -0.746 57.143 58.000 -0.184 0.000 1.216 64 F CB 0.456 39.474 39.000 0.030 0.000 1.125 64 F HN 0.280 nan 8.300 nan 0.000 0.549 65 N N 5.182 123.566 118.700 -0.527 0.000 2.801 65 N HA 0.280 5.018 4.740 -0.002 0.000 0.235 65 N C 0.526 175.561 175.510 -0.793 0.000 1.069 65 N CA 0.368 53.132 53.050 -0.476 0.000 0.946 65 N CB 0.945 39.299 38.487 -0.222 0.000 1.212 65 N HN 0.785 nan 8.380 nan 0.000 0.509 66 A N 4.904 127.245 122.820 -0.800 0.000 1.873 66 A HA 0.025 4.344 4.320 -0.002 0.000 0.215 66 A C -0.497 176.940 177.584 -0.246 0.000 1.186 66 A CA 1.058 52.724 52.037 -0.618 0.000 0.616 66 A CB -0.992 17.896 19.000 -0.188 0.000 0.823 66 A HN 0.458 nan 8.150 nan 0.000 0.442 67 P HA -0.196 nan 4.420 nan 0.000 0.215 67 P C 1.582 178.836 177.300 -0.077 0.000 1.153 67 P CA 1.707 64.757 63.100 -0.082 0.000 0.853 67 P CB -0.048 31.617 31.700 -0.059 0.000 0.788 68 K N -0.222 120.115 120.400 -0.104 0.000 2.057 68 K HA -0.115 4.203 4.320 -0.002 0.000 0.206 68 K C 1.986 178.563 176.600 -0.038 0.000 1.050 68 K CA 1.480 57.729 56.287 -0.063 0.000 0.935 68 K CB -0.600 31.862 32.500 -0.064 0.000 0.715 68 K HN -0.041 nan 8.250 nan 0.000 0.439 69 A N 1.436 124.212 122.820 -0.073 0.000 1.902 69 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 69 A C 2.130 179.736 177.584 0.035 0.000 1.181 69 A CA 1.289 53.341 52.037 0.026 0.000 0.623 69 A CB -0.565 18.506 19.000 0.117 0.000 0.818 69 A HN 0.322 nan 8.150 nan 0.000 0.443 70 L N -0.944 120.284 121.223 0.008 0.000 2.093 70 L HA -0.136 4.202 4.340 -0.002 0.000 0.208 70 L C 3.071 179.944 176.870 0.004 0.000 1.085 70 L CA 0.913 55.759 54.840 0.011 0.000 0.755 70 L CB -0.517 41.547 42.059 0.008 0.000 0.904 70 L HN 0.429 nan 8.230 nan 0.000 0.435 71 A N -0.647 122.175 122.820 0.003 0.000 1.933 71 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 71 A C 2.076 179.682 177.584 0.037 0.000 1.175 71 A CA 1.240 53.285 52.037 0.013 0.000 0.628 71 A CB -0.224 18.782 19.000 0.009 0.000 0.814 71 A HN 0.398 nan 8.150 nan 0.000 0.444 72 Q N -0.452 119.379 119.800 0.052 0.000 2.360 72 Q HA 0.245 4.583 4.340 -0.002 0.000 0.202 72 Q C 1.697 177.739 176.000 0.070 0.000 0.915 72 Q CA -0.166 55.700 55.803 0.107 0.000 0.943 72 Q CB -0.075 28.727 28.738 0.107 0.000 1.064 72 Q HN 0.670 nan 8.270 nan 0.000 0.511 73 L N 1.173 122.406 121.223 0.016 0.000 2.030 73 L HA -0.241 4.098 4.340 -0.002 0.000 0.222 73 L C -0.679 176.145 176.870 -0.076 0.000 1.082 73 L CA 2.158 56.985 54.840 -0.022 0.000 0.785 73 L CB -1.512 40.525 42.059 -0.037 0.000 0.895 73 L HN 0.167 nan 8.230 nan 0.000 0.439 74 P HA -0.121 nan 4.420 nan 0.000 0.228 74 P C 0.854 177.955 177.300 -0.332 0.000 1.151 74 P CA 1.260 64.199 63.100 -0.269 0.000 0.770 74 P CB -0.066 31.417 31.700 -0.362 0.000 0.786 75 H N -2.174 116.896 119.070 -0.001 0.000 2.586 75 H HA 0.293 4.847 4.556 -0.003 0.000 0.273 75 H C 1.544 176.889 175.328 0.027 0.000 0.997 75 H CA 0.395 56.450 56.048 0.011 0.000 1.177 75 H CB 0.343 30.111 29.762 0.011 0.000 1.471 75 H HN 0.216 nan 8.280 nan 0.000 0.538 76 L N 0.053 121.330 121.223 0.091 0.000 2.547 76 L HA 0.139 4.478 4.340 -0.002 0.000 0.218 76 L C 0.621 177.535 176.870 0.072 0.000 1.048 76 L CA 0.090 54.988 54.840 0.098 0.000 0.859 76 L CB 0.768 42.877 42.059 0.083 0.000 1.128 76 L HN -0.034 nan 8.230 nan 0.000 0.483 77 V N -3.149 116.718 119.914 -0.078 0.000 2.823 77 V HA 0.654 4.772 4.120 -0.002 0.000 0.312 77 V C -2.787 173.128 176.094 -0.298 0.000 1.072 77 V CA -2.231 59.870 62.300 -0.332 0.000 0.937 77 V CB 1.867 33.476 31.823 -0.356 0.000 1.013 77 V HN -0.157 nan 8.190 nan 0.000 0.430 78 P HA 0.354 nan 4.420 nan 0.000 0.274 78 P C -2.286 174.901 177.300 -0.189 0.000 1.246 78 P CA -1.646 61.316 63.100 -0.230 0.000 0.795 78 P CB 0.538 32.112 31.700 -0.209 0.000 1.006 79 P HA -0.173 nan 4.420 nan 0.000 0.218 79 P C 1.245 178.490 177.300 -0.092 0.000 1.148 79 P CA 1.648 64.690 63.100 -0.097 0.000 0.822 79 P CB -0.185 31.474 31.700 -0.067 0.000 0.784 80 E N -0.052 120.094 120.200 -0.090 0.000 2.333 80 E HA -0.120 4.229 4.350 -0.002 0.000 0.198 80 E C 1.563 178.108 176.600 -0.091 0.000 1.007 80 E CA 0.989 57.345 56.400 -0.073 0.000 0.845 80 E CB -0.857 28.814 29.700 -0.048 0.000 0.766 80 E HN 0.389 nan 8.360 nan 0.000 0.507 81 M N -0.475 119.036 119.600 -0.148 0.000 2.313 81 M HA 0.282 4.761 4.480 -0.002 0.000 0.273 81 M C 1.944 178.163 176.300 -0.135 0.000 1.049 81 M CA -0.107 55.098 55.300 -0.158 0.000 1.004 81 M CB 0.209 32.640 32.600 -0.282 0.000 1.461 81 M HN -0.041 nan 8.290 nan 0.000 0.514 82 M N 0.379 119.906 119.600 -0.122 0.000 2.117 82 M HA -0.176 4.303 4.480 -0.002 0.000 0.262 82 M C 1.548 177.806 176.300 -0.069 0.000 1.065 82 M CA 1.860 57.100 55.300 -0.101 0.000 1.114 82 M CB -0.308 32.237 32.600 -0.091 0.000 1.361 82 M HN 0.185 nan 8.290 nan 0.000 0.408 83 E N 0.207 120.374 120.200 -0.054 0.000 2.072 83 E HA -0.149 4.200 4.350 -0.002 0.000 0.191 83 E C 1.851 178.432 176.600 -0.031 0.000 0.985 83 E CA 1.065 57.443 56.400 -0.036 0.000 0.801 83 E CB -0.414 29.269 29.700 -0.028 0.000 0.750 83 E HN 0.342 nan 8.360 nan 0.000 0.452 84 M N 0.648 120.230 119.600 -0.030 0.000 2.080 84 M HA -0.170 4.308 4.480 -0.002 0.000 0.260 84 M C 1.826 178.108 176.300 -0.030 0.000 1.068 84 M CA 1.755 57.044 55.300 -0.017 0.000 1.109 84 M CB -0.381 32.220 32.600 0.002 0.000 1.342 84 M HN 0.043 nan 8.290 nan 0.000 0.405 85 S N 0.441 116.110 115.700 -0.052 0.000 2.368 85 S HA -0.092 4.376 4.470 -0.002 0.000 0.225 85 S C 1.891 176.441 174.600 -0.083 0.000 1.030 85 S CA 1.097 59.245 58.200 -0.085 0.000 0.999 85 S CB -0.320 62.822 63.200 -0.098 0.000 0.844 85 S HN 0.517 nan 8.310 nan 0.000 0.459 86 R N 1.124 121.595 120.500 -0.048 0.000 2.073 86 R HA -0.048 4.290 4.340 -0.002 0.000 0.234 86 R C 2.379 178.675 176.300 -0.007 0.000 1.134 86 R CA 1.295 57.383 56.100 -0.020 0.000 0.952 86 R CB -0.220 30.071 30.300 -0.016 0.000 0.850 86 R HN 0.351 nan 8.270 nan 0.000 0.433 87 K N -0.080 120.312 120.400 -0.013 0.000 2.032 87 K HA -0.113 4.206 4.320 -0.002 0.000 0.209 87 K C 2.258 178.859 176.600 0.002 0.000 1.048 87 K CA 1.885 58.170 56.287 -0.003 0.000 0.927 87 K CB -0.120 32.376 32.500 -0.007 0.000 0.712 87 K HN 0.038 nan 8.250 nan 0.000 0.441 88 S N 0.655 116.337 115.700 -0.030 0.000 2.359 88 S HA -0.128 4.341 4.470 -0.002 0.000 0.224 88 S C 2.123 176.760 174.600 0.062 0.000 1.035 88 S CA 1.317 59.498 58.200 -0.033 0.000 1.018 88 S CB -0.251 62.844 63.200 -0.175 0.000 0.876 88 S HN 0.053 nan 8.310 nan 0.000 0.448 89 V N 1.811 121.723 119.914 -0.004 0.000 2.343 89 V HA -0.208 3.911 4.120 -0.002 0.000 0.247 89 V C 2.337 178.580 176.094 0.249 0.000 1.051 89 V CA 1.742 64.173 62.300 0.219 0.000 1.036 89 V CB -0.748 31.195 31.823 0.200 0.000 0.654 89 V HN 0.474 nan 8.190 nan 0.000 0.451 90 E N 0.293 120.571 120.200 0.131 0.000 2.049 90 E HA -0.272 4.077 4.350 -0.002 0.000 0.198 90 E C 2.263 178.922 176.600 0.098 0.000 1.007 90 E CA 1.639 58.098 56.400 0.100 0.000 0.809 90 E CB -0.375 29.357 29.700 0.053 0.000 0.749 90 E HN 0.606 nan 8.360 nan 0.000 0.450 91 A N -0.180 122.689 122.820 0.082 0.000 2.014 91 A HA -0.115 4.203 4.320 -0.002 0.000 0.218 91 A C 1.955 179.574 177.584 0.057 0.000 1.163 91 A CA 0.964 53.032 52.037 0.052 0.000 0.652 91 A CB -0.015 18.999 19.000 0.024 0.000 0.808 91 A HN 0.380 nan 8.150 nan 0.000 0.449 92 c N -0.758 117.916 118.600 0.123 0.000 3.243 92 c HA 0.199 4.767 4.570 -0.002 0.000 0.286 92 c C 2.270 176.439 174.090 0.132 0.000 1.373 92 c CA -0.110 56.252 56.329 0.054 0.000 1.749 92 c CB -0.938 41.534 42.510 -0.063 0.000 2.313 92 c HN 0.799 nan 8.230 nan 0.000 0.644 93 R N 1.205 121.867 120.500 0.270 0.000 2.159 93 R HA -0.094 4.245 4.340 -0.002 0.000 0.237 93 R C 0.348 176.831 176.300 0.305 0.000 1.131 93 R CA 1.730 58.085 56.100 0.425 0.000 0.982 93 R CB -0.355 30.136 30.300 0.318 0.000 0.868 93 R HN 0.330 nan 8.270 nan 0.000 0.453 94 D N 0.012 120.469 120.400 0.096 0.000 2.398 94 D HA 0.068 4.707 4.640 -0.002 0.000 0.210 94 D C 0.879 177.086 176.300 -0.155 0.000 1.094 94 D CA 0.248 54.196 54.000 -0.087 0.000 0.839 94 D CB 0.623 41.378 40.800 -0.075 0.000 0.963 94 D HN 0.135 nan 8.370 nan 0.000 0.506 95 T N 0.255 114.781 114.554 -0.046 0.000 2.699 95 T HA -0.224 4.125 4.350 -0.002 0.000 0.268 95 T C 1.730 176.469 174.700 0.066 0.000 1.036 95 T CA 1.767 63.859 62.100 -0.013 0.000 1.147 95 T CB -0.423 68.406 68.868 -0.064 0.000 0.862 95 T HN 0.545 nan 8.240 nan 0.000 0.446 96 H N 1.145 120.272 119.070 0.095 0.000 2.518 96 H HA 0.095 4.650 4.556 -0.002 0.000 0.292 96 H C 1.809 177.210 175.328 0.123 0.000 1.068 96 H CA 1.137 57.269 56.048 0.140 0.000 1.275 96 H CB -0.290 29.549 29.762 0.129 0.000 1.375 96 H HN 0.263 nan 8.280 nan 0.000 0.563 97 K N 0.156 120.339 120.400 -0.362 0.000 2.432 97 K HA -0.017 4.302 4.320 -0.002 0.000 0.196 97 K C 1.517 178.012 176.600 -0.175 0.000 1.038 97 K CA 0.804 56.943 56.287 -0.246 0.000 0.986 97 K CB 0.215 32.532 32.500 -0.304 0.000 0.782 97 K HN 0.534 nan 8.250 nan 0.000 0.485 98 Q N -0.544 119.112 119.800 -0.240 0.000 2.425 98 Q HA 0.097 4.435 4.340 -0.002 0.000 0.204 98 Q C -0.414 175.114 176.000 -0.786 0.000 0.933 98 Q CA 0.421 55.904 55.803 -0.534 0.000 0.939 98 Q CB 0.331 28.619 28.738 -0.750 0.000 1.044 98 Q HN 0.096 nan 8.270 nan 0.000 0.513 99 F N -1.170 118.773 119.950 -0.013 0.000 2.593 99 F HA 0.362 4.889 4.527 -0.001 0.000 0.320 99 F C 0.912 176.729 175.800 0.027 0.000 1.060 99 F CA -0.984 57.020 58.000 0.007 0.000 0.940 99 F CB 1.637 40.643 39.000 0.011 0.000 1.268 99 F HN -0.383 nan 8.300 nan 0.000 0.475 100 K N 0.168 120.699 120.400 0.218 0.000 2.262 100 K HA 0.069 4.388 4.320 -0.002 0.000 0.200 100 K C 0.288 176.963 176.600 0.126 0.000 1.058 100 K CA 0.208 56.576 56.287 0.134 0.000 0.974 100 K CB 0.263 32.816 32.500 0.088 0.000 0.910 100 K HN 0.741 nan 8.250 nan 0.000 0.484 101 E N 1.282 121.557 120.200 0.124 0.000 2.344 101 E HA -0.035 4.314 4.350 -0.002 0.000 0.270 101 E C 0.721 177.369 176.600 0.080 0.000 1.021 101 E CA -0.041 56.408 56.400 0.083 0.000 0.887 101 E CB 1.111 30.845 29.700 0.056 0.000 0.997 101 E HN 0.278 nan 8.360 nan 0.000 0.429 102 S N 3.650 119.393 115.700 0.071 0.000 2.359 102 S HA -0.243 4.226 4.470 -0.002 0.000 0.224 102 S C 1.851 176.487 174.600 0.060 0.000 1.035 102 S CA 1.429 59.672 58.200 0.072 0.000 1.018 102 S CB -0.631 62.610 63.200 0.068 0.000 0.876 102 S HN 0.748 nan 8.310 nan 0.000 0.448 103 c N 1.571 120.199 118.600 0.047 0.000 2.429 103 c HA 0.075 4.644 4.570 -0.002 0.000 0.277 103 c C 2.890 176.983 174.090 0.004 0.000 1.262 103 c CA 1.014 57.362 56.329 0.031 0.000 1.733 103 c CB -1.416 41.105 42.510 0.019 0.000 2.010 103 c HN 0.743 nan 8.230 nan 0.000 0.483 104 E N 1.053 121.234 120.200 -0.032 0.000 2.051 104 E HA -0.164 4.185 4.350 -0.002 0.000 0.192 104 E C 2.289 178.788 176.600 -0.168 0.000 0.991 104 E CA 1.374 57.698 56.400 -0.127 0.000 0.799 104 E CB -0.220 29.395 29.700 -0.142 0.000 0.748 104 E HN 0.466 nan 8.360 nan 0.000 0.449 105 R N -0.505 119.983 120.500 -0.020 0.000 2.103 105 R HA -0.150 4.189 4.340 -0.002 0.000 0.242 105 R C 2.367 178.654 176.300 -0.022 0.000 1.142 105 R CA 1.662 57.800 56.100 0.062 0.000 0.960 105 R CB -0.475 29.923 30.300 0.164 0.000 0.858 105 R HN 0.133 nan 8.270 nan 0.000 0.439 106 V N -0.355 119.550 119.914 -0.016 0.000 2.323 106 V HA -0.240 3.879 4.120 -0.002 0.000 0.244 106 V C 1.877 177.876 176.094 -0.157 0.000 1.041 106 V CA 1.645 63.919 62.300 -0.044 0.000 1.025 106 V CB -0.638 31.216 31.823 0.053 0.000 0.656 106 V HN 0.299 nan 8.190 nan 0.000 0.451 107 Y N 1.037 121.208 120.300 -0.214 0.000 2.128 107 Y HA -0.260 4.288 4.550 -0.004 0.000 0.284 107 Y C 2.738 178.422 175.900 -0.360 0.000 1.154 107 Y CA 1.910 59.858 58.100 -0.254 0.000 1.149 107 Y CB -0.188 38.146 38.460 -0.210 0.000 0.976 107 Y HN 0.189 nan 8.280 nan 0.000 0.505 108 Q N -0.424 119.135 119.800 -0.402 0.000 2.124 108 Q HA -0.146 4.192 4.340 -0.002 0.000 0.202 108 Q C 2.237 177.906 176.000 -0.551 0.000 0.977 108 Q CA 1.992 57.487 55.803 -0.513 0.000 0.850 108 Q CB -0.845 27.503 28.738 -0.652 0.000 0.901 108 Q HN 0.505 nan 8.270 nan 0.000 0.429 109 T N 1.404 115.635 114.554 -0.539 0.000 2.674 109 T HA -0.133 4.215 4.350 -0.002 0.000 0.265 109 T C 1.873 175.814 174.700 -1.265 0.000 1.039 109 T CA 1.639 63.264 62.100 -0.791 0.000 1.150 109 T CB -0.296 68.154 68.868 -0.697 0.000 0.864 109 T HN 0.431 nan 8.240 nan 0.000 0.427 110 A N 1.475 123.632 122.820 -1.106 0.000 1.902 110 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 110 A C 2.225 178.883 177.584 -1.544 0.000 1.181 110 A CA 1.980 53.295 52.037 -1.202 0.000 0.623 110 A CB -0.561 17.669 19.000 -1.282 0.000 0.818 110 A HN 0.488 nan 8.150 nan 0.000 0.443 111 K N -0.601 118.888 120.400 -1.518 0.000 2.026 111 K HA -0.206 4.113 4.320 -0.002 0.000 0.208 111 K C 2.176 178.277 176.600 -0.832 0.000 1.048 111 K CA 1.654 57.162 56.287 -1.299 0.000 0.929 111 K CB -0.543 31.452 32.500 -0.841 0.000 0.713 111 K HN 0.528 nan 8.250 nan 0.000 0.439 112 c N 0.698 118.881 118.600 -0.695 0.000 2.413 112 c HA -0.138 4.430 4.570 -0.002 0.000 0.276 112 c C 2.425 176.250 174.090 -0.441 0.000 1.236 112 c CA 0.601 56.646 56.329 -0.472 0.000 1.735 112 c CB -1.368 40.898 42.510 -0.407 0.000 2.031 112 c HN 0.541 nan 8.230 nan 0.000 0.474 113 F N 2.411 121.935 119.950 -0.710 0.000 2.063 113 F HA -0.158 4.366 4.527 -0.004 0.000 0.298 113 F C 2.961 178.141 175.800 -1.033 0.000 1.109 113 F CA 2.022 59.496 58.000 -0.877 0.000 1.212 113 F CB -1.569 36.709 39.000 -1.203 0.000 0.973 113 F HN 0.431 nan 8.300 nan 0.000 0.480 114 S N -0.529 114.554 115.700 -1.028 0.000 2.423 114 S HA -0.168 4.301 4.470 -0.002 0.000 0.231 114 S C 1.615 176.071 174.600 -0.240 0.000 1.014 114 S CA 1.308 59.143 58.200 -0.607 0.000 0.965 114 S CB -0.626 62.338 63.200 -0.392 0.000 0.785 114 S HN 0.552 nan 8.310 nan 0.000 0.495 115 E N 0.988 121.031 120.200 -0.262 0.000 2.435 115 E HA 0.123 4.471 4.350 -0.002 0.000 0.195 115 E C 0.108 176.650 176.600 -0.098 0.000 1.029 115 E CA 0.323 56.642 56.400 -0.135 0.000 0.865 115 E CB -0.073 29.544 29.700 -0.138 0.000 0.833 115 E HN 0.640 nan 8.360 nan 0.000 0.510 116 N N -0.452 118.176 118.700 -0.121 0.000 2.480 116 N HA 0.217 4.955 4.740 -0.002 0.000 0.281 116 N C -0.275 175.205 175.510 -0.050 0.000 1.381 116 N CA -0.065 52.945 53.050 -0.068 0.000 0.903 116 N CB 1.668 40.123 38.487 -0.054 0.000 1.274 116 N HN -0.001 nan 8.380 nan 0.000 0.505 117 A N 0.089 122.891 122.820 -0.029 0.000 2.628 117 A HA 0.223 4.541 4.320 -0.002 0.000 0.267 117 A C -0.254 177.363 177.584 0.055 0.000 1.159 117 A CA -0.329 51.725 52.037 0.030 0.000 0.972 117 A CB 0.290 19.353 19.000 0.104 0.000 1.211 117 A HN 0.109 nan 8.150 nan 0.000 0.576 118 D N -0.316 120.105 120.400 0.034 0.000 2.686 118 D HA -0.181 4.458 4.640 -0.002 0.000 0.235 118 D C 1.125 177.464 176.300 0.064 0.000 1.160 118 D CA 2.140 56.164 54.000 0.040 0.000 0.645 118 D CB -1.766 39.052 40.800 0.031 0.000 1.039 118 D HN 1.454 nan 8.370 nan 0.000 0.423 119 G N -1.305 107.545 108.800 0.084 0.000 2.187 119 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.261 119 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.261 119 G C 0.737 175.719 174.900 0.137 0.000 1.000 119 G CA 1.480 46.647 45.100 0.112 0.000 0.718 119 G HN 1.072 nan 8.290 nan 0.000 0.519 120 Q N -1.203 118.690 119.800 0.154 0.000 2.172 120 Q HA 0.703 5.042 4.340 -0.002 0.000 0.217 120 Q C 0.453 176.583 176.000 0.217 0.000 0.832 120 Q CA 0.091 55.983 55.803 0.149 0.000 1.010 120 Q CB 0.181 28.978 28.738 0.097 0.000 1.133 120 Q HN 1.025 nan 8.270 nan 0.000 0.489 121 F N 1.030 121.047 119.950 0.111 0.000 2.396 121 F HA 0.687 5.215 4.527 0.001 0.000 0.343 121 F C 0.175 176.118 175.800 0.239 0.000 1.104 121 F CA -0.592 57.500 58.000 0.154 0.000 1.161 121 F CB 0.970 40.051 39.000 0.135 0.000 1.146 121 F HN 0.142 nan 8.300 nan 0.000 0.522 122 M N 6.505 125.878 119.600 -0.379 0.000 2.465 122 M HA 0.236 4.715 4.480 -0.002 0.000 0.316 122 M C -1.376 174.724 176.300 -0.334 0.000 1.121 122 M CA -0.511 54.677 55.300 -0.186 0.000 0.934 122 M CB 2.257 34.894 32.600 0.060 0.000 1.692 122 M HN 0.653 nan 8.290 nan 0.000 0.444 123 W N 4.546 125.711 121.300 -0.225 0.000 2.785 123 W HA 0.472 5.131 4.660 -0.002 0.000 0.333 123 W C -2.960 173.557 176.519 -0.004 0.000 1.062 123 W CA -1.697 55.606 57.345 -0.070 0.000 1.233 123 W CB 2.026 31.632 29.460 0.243 0.000 1.413 123 W HN 0.357 nan 8.180 nan 0.000 0.489 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P CA 0.000 62.941 63.100 -0.266 0.000 0.800 124 P CB 0.000 31.442 31.700 -0.431 0.000 0.726