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_A 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 0.000 176.312 176.300 0.021 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.635 32.600 0.059 0.000 1.302 2 T N 1.244 115.819 114.554 0.035 0.000 2.788 2 T HA 0.315 4.582 4.350 -0.139 0.000 0.287 2 T C 0.823 175.561 174.700 0.064 0.000 1.007 2 T CA -0.452 61.667 62.100 0.030 0.000 1.005 2 T CB 0.999 69.884 68.868 0.028 0.000 1.012 2 T HN 0.827 nan 8.240 nan 0.000 0.530 3 M N 0.344 119.974 119.600 0.050 0.000 2.108 3 M HA -0.057 4.339 4.480 -0.139 0.000 0.261 3 M C 2.241 178.624 176.300 0.138 0.000 1.066 3 M CA 1.898 57.255 55.300 0.096 0.000 1.107 3 M CB -1.071 31.561 32.600 0.054 0.000 1.356 3 M HN 0.931 nan 8.290 nan 0.000 0.406 4 E N -0.732 119.516 120.200 0.080 0.000 2.077 4 E HA -0.264 4.002 4.350 -0.139 0.000 0.193 4 E C 1.987 178.622 176.600 0.058 0.000 0.989 4 E CA 1.594 58.029 56.400 0.059 0.000 0.800 4 E CB -0.167 29.554 29.700 0.035 0.000 0.746 4 E HN 0.723 nan 8.360 nan 0.000 0.452 5 Q N -0.535 119.307 119.800 0.070 0.000 2.124 5 Q HA -0.170 4.086 4.340 -0.139 0.000 0.202 5 Q C 1.995 178.048 176.000 0.087 0.000 0.977 5 Q CA 1.478 57.319 55.803 0.063 0.000 0.850 5 Q CB -0.225 28.551 28.738 0.063 0.000 0.901 5 Q HN 0.336 nan 8.270 nan 0.000 0.429 6 F N 1.160 121.097 119.950 -0.021 0.000 2.102 6 F HA -0.181 4.334 4.527 -0.020 0.000 0.298 6 F C 1.714 177.492 175.800 -0.037 0.000 1.105 6 F CA 1.268 59.248 58.000 -0.032 0.000 1.239 6 F CB -0.188 38.792 39.000 -0.034 0.000 0.991 6 F HN -0.045 nan 8.300 nan 0.000 0.474 7 L N -0.514 120.665 121.223 -0.073 0.000 2.046 7 L HA -0.240 4.017 4.340 -0.139 0.000 0.208 7 L C 2.339 179.099 176.870 -0.184 0.000 1.077 7 L CA 1.826 56.558 54.840 -0.180 0.000 0.747 7 L CB -1.307 40.740 42.059 -0.021 0.000 0.896 7 L HN 0.152 nan 8.230 nan 0.000 0.432 8 T N -0.663 113.829 114.554 -0.103 0.000 2.746 8 T HA -0.182 4.084 4.350 -0.139 0.000 0.267 8 T C 2.140 176.767 174.700 -0.122 0.000 1.039 8 T CA 1.653 63.702 62.100 -0.085 0.000 1.142 8 T CB -0.244 68.600 68.868 -0.040 0.000 0.866 8 T HN 0.564 nan 8.240 nan 0.000 0.444 9 S N 1.924 117.529 115.700 -0.157 0.000 2.382 9 S HA -0.043 4.344 4.470 -0.139 0.000 0.228 9 S C 2.102 176.557 174.600 -0.241 0.000 1.027 9 S CA 0.822 58.920 58.200 -0.170 0.000 0.991 9 S CB -0.867 62.247 63.200 -0.143 0.000 0.823 9 S HN 0.474 nan 8.310 nan 0.000 0.469 10 L N 1.297 122.300 121.223 -0.366 0.000 2.012 10 L HA -0.128 4.128 4.340 -0.139 0.000 0.210 10 L C 2.510 179.270 176.870 -0.183 0.000 1.073 10 L CA 1.783 56.416 54.840 -0.344 0.000 0.748 10 L CB -0.785 41.029 42.059 -0.407 0.000 0.891 10 L HN 0.286 nan 8.230 nan 0.000 0.431 11 D N -0.525 119.792 120.400 -0.138 0.000 2.149 11 D HA -0.160 4.396 4.640 -0.139 0.000 0.201 11 D C 2.094 178.364 176.300 -0.049 0.000 0.972 11 D CA 1.004 54.962 54.000 -0.071 0.000 0.835 11 D CB 0.013 40.779 40.800 -0.057 0.000 0.966 11 D HN 0.169 nan 8.370 nan 0.000 0.476 12 M N 0.385 119.946 119.600 -0.066 0.000 2.080 12 M HA -0.106 4.290 4.480 -0.139 0.000 0.260 12 M C 1.922 178.199 176.300 -0.039 0.000 1.068 12 M CA 1.330 56.603 55.300 -0.046 0.000 1.109 12 M CB -0.206 32.363 32.600 -0.052 0.000 1.342 12 M HN -0.079 nan 8.290 nan 0.000 0.405 13 I N -0.963 119.563 120.570 -0.072 0.000 2.226 13 I HA -0.300 3.786 4.170 -0.139 0.000 0.245 13 I C 2.601 178.712 176.117 -0.009 0.000 1.100 13 I CA 1.394 62.649 61.300 -0.076 0.000 1.374 13 I CB -0.571 37.331 38.000 -0.163 0.000 1.057 13 I HN 0.345 nan 8.210 nan 0.000 0.413 14 R N 0.779 121.295 120.500 0.026 0.000 2.083 14 R HA -0.183 4.074 4.340 -0.139 0.000 0.237 14 R C 2.419 178.810 176.300 0.152 0.000 1.137 14 R CA 2.036 58.236 56.100 0.165 0.000 0.951 14 R CB -0.177 30.198 30.300 0.125 0.000 0.851 14 R HN 0.208 nan 8.270 nan 0.000 0.434 15 S N -0.528 115.214 115.700 0.070 0.000 2.383 15 S HA -0.117 4.269 4.470 -0.139 0.000 0.229 15 S C 1.751 176.392 174.600 0.068 0.000 1.030 15 S CA 1.318 59.552 58.200 0.057 0.000 1.002 15 S CB -0.277 62.936 63.200 0.023 0.000 0.829 15 S HN 0.698 nan 8.310 nan 0.000 0.467 16 G N -0.803 108.034 108.800 0.061 0.000 2.464 16 G HA2 -0.109 3.767 3.960 -0.139 0.000 0.217 16 G HA3 -0.109 3.767 3.960 -0.139 0.000 0.217 16 G C 1.354 176.314 174.900 0.100 0.000 1.138 16 G CA 0.897 46.031 45.100 0.056 0.000 0.793 16 G HN 0.559 nan 8.290 nan 0.000 0.539 17 c N -0.280 118.427 118.600 0.177 0.000 2.464 17 c HA 0.502 4.988 4.570 -0.139 0.000 0.348 17 c C 3.351 177.758 174.090 0.527 0.000 1.367 17 c CA 0.472 56.987 56.329 0.310 0.000 2.012 17 c CB -0.277 42.339 42.510 0.177 0.000 2.434 17 c HN 0.506 nan 8.230 nan 0.000 0.536 18 A N 2.589 125.719 122.820 0.517 0.000 1.917 18 A HA -0.136 4.101 4.320 -0.139 0.000 0.219 18 A C 0.035 177.775 177.584 0.261 0.000 1.182 18 A CA 2.280 54.550 52.037 0.387 0.000 0.633 18 A CB -1.937 17.157 19.000 0.157 0.000 0.819 18 A HN 0.557 nan 8.150 nan 0.000 0.448 19 P HA -0.075 nan 4.420 nan 0.000 0.239 19 P C 0.447 177.735 177.300 -0.020 0.000 1.184 19 P CA 0.986 64.121 63.100 0.057 0.000 0.760 19 P CB -0.118 31.602 31.700 0.034 0.000 0.884 20 K N -1.299 119.043 120.400 -0.097 0.000 2.404 20 K HA 0.177 4.413 4.320 -0.139 0.000 0.194 20 K C 0.106 176.267 176.600 -0.732 0.000 1.023 20 K CA 0.253 56.274 56.287 -0.444 0.000 1.094 20 K CB 0.073 32.172 32.500 -0.668 0.000 0.841 20 K HN 0.175 nan 8.250 nan 0.000 0.523 21 F N 0.486 120.481 119.950 0.075 0.000 2.599 21 F HA 0.309 4.753 4.527 -0.138 0.000 0.311 21 F C -0.197 175.621 175.800 0.030 0.000 1.076 21 F CA -1.315 56.724 58.000 0.065 0.000 0.937 21 F CB 1.422 40.486 39.000 0.107 0.000 1.282 21 F HN -0.386 nan 8.300 nan 0.000 0.460 22 K N 3.519 124.048 120.400 0.215 0.000 2.267 22 K HA 0.639 4.875 4.320 -0.139 0.000 0.282 22 K C -1.576 175.081 176.600 0.095 0.000 1.078 22 K CA -0.029 56.326 56.287 0.112 0.000 0.903 22 K CB 0.226 32.770 32.500 0.074 0.000 1.111 22 K HN 0.652 nan 8.250 nan 0.000 0.475 23 L N 3.197 124.451 121.223 0.051 0.000 2.327 23 L HA 0.506 4.762 4.340 -0.139 0.000 0.258 23 L C -0.530 176.325 176.870 -0.026 0.000 1.024 23 L CA -1.242 53.596 54.840 -0.004 0.000 0.825 23 L CB 2.239 44.260 42.059 -0.063 0.000 1.386 23 L HN 0.449 nan 8.230 nan 0.000 0.417 24 K N 0.048 120.421 120.400 -0.045 0.000 2.213 24 K HA 0.244 4.480 4.320 -0.139 0.000 0.270 24 K C 0.744 177.299 176.600 -0.076 0.000 1.002 24 K CA -0.248 56.006 56.287 -0.054 0.000 0.868 24 K CB 1.905 34.370 32.500 -0.059 0.000 1.093 24 K HN 0.762 nan 8.250 nan 0.000 0.454 25 T N -0.495 114.018 114.554 -0.068 0.000 2.803 25 T HA -0.178 4.088 4.350 -0.139 0.000 0.269 25 T C 1.243 175.894 174.700 -0.081 0.000 1.052 25 T CA 1.293 63.351 62.100 -0.070 0.000 1.136 25 T CB -0.083 68.755 68.868 -0.051 0.000 0.864 25 T HN 0.537 nan 8.240 nan 0.000 0.467 26 E N 1.306 121.449 120.200 -0.095 0.000 2.268 26 E HA -0.036 4.230 4.350 -0.139 0.000 0.195 26 E C 1.906 178.390 176.600 -0.193 0.000 0.995 26 E CA 1.033 57.357 56.400 -0.127 0.000 0.836 26 E CB -0.195 29.426 29.700 -0.132 0.000 0.763 26 E HN 0.556 nan 8.360 nan 0.000 0.491 27 D N 0.001 120.292 120.400 -0.182 0.000 2.137 27 D HA -0.050 4.506 4.640 -0.139 0.000 0.202 27 D C 1.888 178.169 176.300 -0.031 0.000 0.970 27 D CA 0.627 54.523 54.000 -0.174 0.000 0.837 27 D CB -0.148 40.651 40.800 -0.000 0.000 0.981 27 D HN 0.149 nan 8.370 nan 0.000 0.475 28 L N 0.945 122.129 121.223 -0.065 0.000 2.042 28 L HA -0.184 4.072 4.340 -0.139 0.000 0.210 28 L C 1.872 178.743 176.870 0.002 0.000 1.076 28 L CA 1.067 55.876 54.840 -0.053 0.000 0.749 28 L CB -0.328 41.655 42.059 -0.127 0.000 0.893 28 L HN -0.057 nan 8.230 nan 0.000 0.432 29 D N -0.105 120.278 120.400 -0.028 0.000 2.144 29 D HA -0.150 4.407 4.640 -0.139 0.000 0.199 29 D C 2.359 178.668 176.300 0.014 0.000 0.984 29 D CA 1.086 55.080 54.000 -0.010 0.000 0.834 29 D CB -0.071 40.708 40.800 -0.036 0.000 0.955 29 D HN 0.285 nan 8.370 nan 0.000 0.465 30 R N 0.065 120.556 120.500 -0.015 0.000 2.066 30 R HA 0.039 4.295 4.340 -0.139 0.000 0.232 30 R C 2.555 178.921 176.300 0.110 0.000 1.131 30 R CA 0.555 56.675 56.100 0.034 0.000 0.955 30 R CB -0.318 29.950 30.300 -0.055 0.000 0.851 30 R HN 0.207 nan 8.270 nan 0.000 0.432 31 L N 0.381 121.632 121.223 0.047 0.000 2.083 31 L HA -0.159 4.098 4.340 -0.139 0.000 0.209 31 L C 2.625 179.651 176.870 0.261 0.000 1.083 31 L CA 1.162 55.959 54.840 -0.070 0.000 0.752 31 L CB -0.452 41.484 42.059 -0.204 0.000 0.899 31 L HN 0.119 nan 8.230 nan 0.000 0.433 32 R N 1.255 121.880 120.500 0.210 0.000 2.105 32 R HA -0.139 4.117 4.340 -0.139 0.000 0.239 32 R C 1.680 178.081 176.300 0.169 0.000 1.135 32 R CA 1.845 58.057 56.100 0.187 0.000 0.967 32 R CB -0.624 29.737 30.300 0.102 0.000 0.861 32 R HN 0.376 nan 8.270 nan 0.000 0.442 33 V N -2.611 117.406 119.914 0.172 0.000 3.421 33 V HA 0.451 4.487 4.120 -0.139 0.000 0.316 33 V C 0.908 177.158 176.094 0.259 0.000 1.347 33 V CA 0.221 62.624 62.300 0.172 0.000 1.183 33 V CB -0.300 31.596 31.823 0.121 0.000 1.092 33 V HN 0.413 nan 8.190 nan 0.000 0.433 34 G N 0.910 109.952 108.800 0.403 0.000 2.147 34 G HA2 -0.274 3.602 3.960 -0.139 0.000 0.244 34 G HA3 -0.274 3.602 3.960 -0.139 0.000 0.244 34 G C -0.150 175.080 174.900 0.550 0.000 1.005 34 G CA 0.410 45.885 45.100 0.624 0.000 0.713 34 G HN 0.828 nan 8.290 nan 0.000 0.515 35 D N -0.588 120.082 120.400 0.449 0.000 2.473 35 D HA 0.563 5.119 4.640 -0.139 0.000 0.226 35 D C 0.445 176.999 176.300 0.424 0.000 1.089 35 D CA -1.035 53.190 54.000 0.374 0.000 0.883 35 D CB -0.109 40.837 40.800 0.242 0.000 1.029 35 D HN -0.010 nan 8.370 nan 0.000 0.517 36 F N 2.066 122.096 119.950 0.134 0.000 2.647 36 F HA 0.247 4.692 4.527 -0.137 0.000 0.300 36 F C 1.239 177.011 175.800 -0.048 0.000 1.106 36 F CA -0.534 57.449 58.000 -0.029 0.000 1.313 36 F CB -0.179 38.698 39.000 -0.206 0.000 1.007 36 F HN 0.261 nan 8.300 nan 0.000 0.536 37 N N 2.005 120.880 118.700 0.291 0.000 3.243 37 N HA 0.125 4.781 4.740 -0.139 0.000 0.310 37 N C -1.100 174.593 175.510 0.304 0.000 1.313 37 N CA 0.065 53.247 53.050 0.219 0.000 1.204 37 N CB -0.677 37.916 38.487 0.177 0.000 1.483 37 N HN 0.184 nan 8.380 nan 0.000 0.553 38 F N -2.252 117.737 119.950 0.065 0.000 2.665 38 F HA 0.592 5.034 4.527 -0.141 0.000 0.308 38 F C -2.962 172.835 175.800 -0.006 0.000 1.112 38 F CA -2.388 55.622 58.000 0.016 0.000 0.972 38 F CB 0.394 39.388 39.000 -0.010 0.000 1.295 38 F HN -0.129 nan 8.300 nan 0.000 0.440 39 P HA 0.239 nan 4.420 nan 0.000 0.270 39 P C -2.537 174.651 177.300 -0.187 0.000 1.242 39 P CA -0.645 62.387 63.100 -0.114 0.000 0.768 39 P CB 0.204 31.889 31.700 -0.025 0.000 0.820 40 P HA 0.075 nan 4.420 nan 0.000 0.279 40 P C -0.053 177.083 177.300 -0.272 0.000 1.239 40 P CA -0.248 62.577 63.100 -0.459 0.000 0.789 40 P CB 0.788 31.914 31.700 -0.956 0.000 0.933 41 S N 1.488 117.103 115.700 -0.140 0.000 2.589 41 S HA -0.031 4.356 4.470 -0.139 0.000 0.265 41 S C 1.417 175.936 174.600 -0.135 0.000 1.342 41 S CA -0.058 58.083 58.200 -0.099 0.000 1.005 41 S CB 0.585 63.761 63.200 -0.039 0.000 0.909 41 S HN 0.452 nan 8.310 nan 0.000 0.555 42 Q N 0.677 120.427 119.800 -0.083 0.000 2.096 42 Q HA -0.131 4.125 4.340 -0.139 0.000 0.204 42 Q C 1.322 177.292 176.000 -0.049 0.000 0.982 42 Q CA 2.322 58.085 55.803 -0.066 0.000 0.850 42 Q CB -0.641 28.087 28.738 -0.017 0.000 0.901 42 Q HN 0.858 nan 8.270 nan 0.000 0.422 43 D N -0.729 119.668 120.400 -0.006 0.000 2.144 43 D HA -0.131 4.425 4.640 -0.139 0.000 0.199 43 D C 1.637 177.829 176.300 -0.181 0.000 0.984 43 D CA 0.698 54.706 54.000 0.013 0.000 0.834 43 D CB -0.176 40.719 40.800 0.159 0.000 0.955 43 D HN 0.246 nan 8.370 nan 0.000 0.465 44 L N 0.139 121.288 121.223 -0.123 0.000 2.046 44 L HA -0.097 4.159 4.340 -0.139 0.000 0.208 44 L C 2.126 178.946 176.870 -0.084 0.000 1.077 44 L CA 1.479 56.252 54.840 -0.110 0.000 0.747 44 L CB -0.364 41.640 42.059 -0.091 0.000 0.896 44 L HN 0.032 nan 8.230 nan 0.000 0.432 45 M N -1.942 117.559 119.600 -0.164 0.000 2.080 45 M HA -0.286 4.110 4.480 -0.139 0.000 0.260 45 M C 2.366 178.628 176.300 -0.063 0.000 1.068 45 M CA 1.954 57.192 55.300 -0.103 0.000 1.109 45 M CB -0.869 31.617 32.600 -0.190 0.000 1.342 45 M HN 0.375 nan 8.290 nan 0.000 0.405 46 c N -0.798 117.715 118.600 -0.146 0.000 2.432 46 c HA -0.161 4.325 4.570 -0.139 0.000 0.280 46 c C 2.641 176.461 174.090 -0.451 0.000 1.353 46 c CA 0.291 56.521 56.329 -0.165 0.000 1.766 46 c CB -1.331 41.195 42.510 0.025 0.000 1.924 46 c HN 0.549 nan 8.230 nan 0.000 0.509 47 Y N 2.929 122.671 120.300 -0.930 0.000 2.165 47 Y HA -0.251 4.215 4.550 -0.140 0.000 0.286 47 Y C 2.736 178.610 175.900 -0.043 0.000 1.155 47 Y CA 2.394 60.079 58.100 -0.693 0.000 1.164 47 Y CB -0.709 37.456 38.460 -0.492 0.000 0.978 47 Y HN 0.435 nan 8.280 nan 0.000 0.513 48 T N -1.558 113.024 114.554 0.047 0.000 2.788 48 T HA -0.243 4.023 4.350 -0.139 0.000 0.268 48 T C 1.956 176.770 174.700 0.191 0.000 1.044 48 T CA 1.680 63.924 62.100 0.240 0.000 1.139 48 T CB -0.527 68.453 68.868 0.186 0.000 0.867 48 T HN 0.455 nan 8.240 nan 0.000 0.454 49 K N 0.110 120.557 120.400 0.078 0.000 2.057 49 K HA -0.109 4.128 4.320 -0.139 0.000 0.207 49 K C 2.691 179.341 176.600 0.084 0.000 1.049 49 K CA 1.380 57.723 56.287 0.094 0.000 0.931 49 K CB -0.810 31.739 32.500 0.082 0.000 0.714 49 K HN 0.469 nan 8.250 nan 0.000 0.440 50 c N 0.560 119.193 118.600 0.056 0.000 2.413 50 c HA -0.101 4.386 4.570 -0.139 0.000 0.276 50 c C 2.505 176.587 174.090 -0.013 0.000 1.236 50 c CA 1.051 57.431 56.329 0.085 0.000 1.735 50 c CB -0.792 41.860 42.510 0.238 0.000 2.031 50 c HN 0.413 nan 8.230 nan 0.000 0.474 51 V N 0.886 120.720 119.914 -0.134 0.000 2.343 51 V HA -0.178 3.858 4.120 -0.139 0.000 0.247 51 V C 2.694 178.759 176.094 -0.049 0.000 1.051 51 V CA 2.610 64.801 62.300 -0.182 0.000 1.036 51 V CB -0.769 30.861 31.823 -0.322 0.000 0.654 51 V HN 0.658 nan 8.190 nan 0.000 0.451 52 S N -0.275 115.483 115.700 0.096 0.000 2.406 52 S HA -0.025 4.361 4.470 -0.139 0.000 0.228 52 S C 1.878 176.544 174.600 0.110 0.000 1.020 52 S CA 1.114 59.414 58.200 0.167 0.000 0.965 52 S CB -0.267 63.104 63.200 0.284 0.000 0.798 52 S HN 0.448 nan 8.310 nan 0.000 0.488 53 L N 0.908 122.180 121.223 0.082 0.000 2.046 53 L HA -0.088 4.169 4.340 -0.139 0.000 0.208 53 L C 2.578 179.469 176.870 0.035 0.000 1.077 53 L CA 1.135 56.011 54.840 0.061 0.000 0.747 53 L CB -0.415 41.681 42.059 0.062 0.000 0.896 53 L HN 0.355 nan 8.230 nan 0.000 0.432 54 M N -0.474 119.136 119.600 0.016 0.000 2.108 54 M HA -0.240 4.156 4.480 -0.139 0.000 0.261 54 M C 2.217 178.516 176.300 -0.002 0.000 1.066 54 M CA 2.127 57.424 55.300 -0.004 0.000 1.107 54 M CB -0.134 32.448 32.600 -0.030 0.000 1.356 54 M HN 0.310 nan 8.290 nan 0.000 0.406 55 A N -0.692 122.132 122.820 0.007 0.000 2.168 55 A HA 0.182 4.418 4.320 -0.139 0.000 0.215 55 A C 1.618 179.223 177.584 0.034 0.000 1.152 55 A CA 1.116 53.167 52.037 0.023 0.000 0.716 55 A CB -0.966 18.062 19.000 0.047 0.000 0.794 55 A HN 0.792 nan 8.150 nan 0.000 0.465 56 G N -1.440 107.382 108.800 0.036 0.000 2.148 56 G HA2 -0.306 3.571 3.960 -0.139 0.000 0.254 56 G HA3 -0.306 3.571 3.960 -0.139 0.000 0.254 56 G C 0.802 175.718 174.900 0.027 0.000 0.981 56 G CA 1.413 46.528 45.100 0.024 0.000 0.670 56 G HN 1.288 nan 8.290 nan 0.000 0.528 57 T N -2.720 111.877 114.554 0.071 0.000 3.069 57 T HA 0.522 4.788 4.350 -0.139 0.000 0.252 57 T C 0.844 175.598 174.700 0.091 0.000 1.053 57 T CA 0.789 62.927 62.100 0.062 0.000 0.964 57 T CB 0.614 69.597 68.868 0.191 0.000 1.005 57 T HN 1.679 nan 8.240 nan 0.000 0.532 58 V N -0.082 119.901 119.914 0.114 0.000 3.102 58 V HA 0.837 4.874 4.120 -0.139 0.000 0.312 58 V C -1.033 175.087 176.094 0.044 0.000 1.135 58 V CA -1.477 60.878 62.300 0.092 0.000 1.022 58 V CB 1.911 33.821 31.823 0.144 0.000 1.056 58 V HN 0.375 nan 8.190 nan 0.000 0.436 59 N N 0.974 119.688 118.700 0.023 0.000 2.604 59 N HA 0.423 5.080 4.740 -0.139 0.000 0.297 59 N C 0.422 175.956 175.510 0.040 0.000 1.266 59 N CA -0.668 52.397 53.050 0.024 0.000 0.961 59 N CB 0.503 38.996 38.487 0.010 0.000 1.166 59 N HN 0.682 nan 8.380 nan 0.000 0.601 60 K N -0.341 120.082 120.400 0.039 0.000 2.209 60 K HA -0.042 4.194 4.320 -0.139 0.000 0.204 60 K C 0.980 177.613 176.600 0.053 0.000 1.048 60 K CA 1.184 57.500 56.287 0.048 0.000 0.940 60 K CB -0.129 32.396 32.500 0.042 0.000 0.729 60 K HN 0.486 nan 8.250 nan 0.000 0.451 61 K N -0.443 119.986 120.400 0.049 0.000 2.525 61 K HA 0.009 4.245 4.320 -0.139 0.000 0.192 61 K C 0.883 177.524 176.600 0.069 0.000 1.029 61 K CA 0.535 56.857 56.287 0.059 0.000 1.029 61 K CB 0.389 32.924 32.500 0.058 0.000 0.814 61 K HN 0.336 nan 8.250 nan 0.000 0.503 62 G N 1.932 110.767 108.800 0.059 0.000 2.143 62 G HA2 -0.286 3.590 3.960 -0.139 0.000 0.249 62 G HA3 -0.286 3.590 3.960 -0.139 0.000 0.249 62 G C -0.521 174.396 174.900 0.028 0.000 0.981 62 G CA -0.092 45.045 45.100 0.062 0.000 0.665 62 G HN 0.398 nan 8.290 nan 0.000 0.528 63 E N -0.343 119.839 120.200 -0.031 0.000 2.316 63 E HA 0.466 4.732 4.350 -0.139 0.000 0.275 63 E C -0.142 176.276 176.600 -0.304 0.000 1.029 63 E CA -0.801 55.435 56.400 -0.274 0.000 0.871 63 E CB 0.844 30.474 29.700 -0.116 0.000 1.022 63 E HN 0.219 nan 8.360 nan 0.000 0.418 64 F N 3.561 123.019 119.950 -0.820 0.000 2.412 64 F HA 0.162 4.595 4.527 -0.156 0.000 0.348 64 F C 0.214 175.909 175.800 -0.175 0.000 1.102 64 F CA -0.776 57.030 58.000 -0.322 0.000 1.196 64 F CB 0.665 39.573 39.000 -0.153 0.000 1.144 64 F HN 0.275 nan 8.300 nan 0.000 0.541 65 N N 4.866 123.160 118.700 -0.676 0.000 2.817 65 N HA 0.293 4.949 4.740 -0.139 0.000 0.234 65 N C 0.430 175.457 175.510 -0.805 0.000 1.066 65 N CA 0.303 53.040 53.050 -0.523 0.000 0.926 65 N CB 1.063 39.382 38.487 -0.281 0.000 1.176 65 N HN 0.789 nan 8.380 nan 0.000 0.506 66 A N 4.878 127.291 122.820 -0.677 0.000 1.902 66 A HA 0.020 4.256 4.320 -0.139 0.000 0.217 66 A C -0.540 176.926 177.584 -0.197 0.000 1.181 66 A CA 1.124 52.893 52.037 -0.446 0.000 0.623 66 A CB -0.996 17.999 19.000 -0.009 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 1.551 178.807 177.300 -0.074 0.000 1.153 67 P CA 1.731 64.789 63.100 -0.069 0.000 0.853 67 P CB -0.004 31.665 31.700 -0.051 0.000 0.788 68 K N -0.354 119.977 120.400 -0.114 0.000 2.057 68 K HA -0.069 4.167 4.320 -0.139 0.000 0.206 68 K C 2.020 178.585 176.600 -0.058 0.000 1.050 68 K CA 1.276 57.516 56.287 -0.079 0.000 0.935 68 K CB -0.616 31.830 32.500 -0.090 0.000 0.715 68 K HN -0.068 nan 8.250 nan 0.000 0.439 69 A N 1.353 124.106 122.820 -0.112 0.000 1.908 69 A HA -0.153 4.084 4.320 -0.139 0.000 0.218 69 A C 2.102 179.704 177.584 0.030 0.000 1.181 69 A CA 1.429 53.463 52.037 -0.005 0.000 0.627 69 A CB -0.683 18.352 19.000 0.059 0.000 0.818 69 A HN 0.320 nan 8.150 nan 0.000 0.445 70 L N -0.890 120.339 121.223 0.010 0.000 2.046 70 L HA -0.187 4.069 4.340 -0.139 0.000 0.208 70 L C 3.074 179.951 176.870 0.012 0.000 1.077 70 L CA 1.120 55.970 54.840 0.017 0.000 0.747 70 L CB -0.515 41.553 42.059 0.015 0.000 0.896 70 L HN 0.431 nan 8.230 nan 0.000 0.432 71 A N -1.095 121.732 122.820 0.012 0.000 2.015 71 A HA -0.174 4.062 4.320 -0.139 0.000 0.219 71 A C 2.167 179.789 177.584 0.065 0.000 1.163 71 A CA 1.164 53.217 52.037 0.026 0.000 0.646 71 A CB -0.237 18.777 19.000 0.023 0.000 0.806 71 A HN 0.385 nan 8.150 nan 0.000 0.448 72 Q N -0.488 119.358 119.800 0.077 0.000 2.424 72 Q HA 0.157 4.413 4.340 -0.139 0.000 0.204 72 Q C 1.899 177.960 176.000 0.101 0.000 0.933 72 Q CA 0.165 56.058 55.803 0.149 0.000 0.929 72 Q CB -0.209 28.595 28.738 0.110 0.000 1.037 72 Q HN 0.726 nan 8.270 nan 0.000 0.511 73 L N 0.995 122.236 121.223 0.031 0.000 2.021 73 L HA -0.228 4.028 4.340 -0.139 0.000 0.215 73 L C -0.590 176.245 176.870 -0.059 0.000 1.074 73 L CA 1.711 56.544 54.840 -0.011 0.000 0.760 73 L CB -1.882 40.159 42.059 -0.030 0.000 0.889 73 L HN 0.146 nan 8.230 nan 0.000 0.433 74 P HA -0.136 nan 4.420 nan 0.000 0.225 74 P C 0.745 177.870 177.300 -0.291 0.000 1.148 74 P CA 1.509 64.463 63.100 -0.243 0.000 0.779 74 P CB -0.065 31.426 31.700 -0.348 0.000 0.780 75 H N -2.605 116.467 119.070 0.002 0.000 2.648 75 H HA 0.256 4.729 4.556 -0.137 0.000 0.265 75 H C 1.613 176.959 175.328 0.030 0.000 0.961 75 H CA 0.244 56.299 56.048 0.012 0.000 1.185 75 H CB 0.051 29.819 29.762 0.009 0.000 1.449 75 H HN 0.051 nan 8.280 nan 0.000 0.523 76 L N -0.004 121.292 121.223 0.122 0.000 2.500 76 L HA 0.188 4.444 4.340 -0.139 0.000 0.219 76 L C 0.090 177.050 176.870 0.150 0.000 1.057 76 L CA -0.141 54.776 54.840 0.128 0.000 0.854 76 L CB 0.881 43.001 42.059 0.101 0.000 1.078 76 L HN 0.083 nan 8.230 nan 0.000 0.480 77 V N -3.948 115.967 119.914 0.002 0.000 2.962 77 V HA 0.657 4.693 4.120 -0.139 0.000 0.313 77 V C -2.788 173.179 176.094 -0.211 0.000 1.099 77 V CA -2.226 59.944 62.300 -0.218 0.000 0.971 77 V CB 1.858 33.506 31.823 -0.293 0.000 1.028 77 V HN -0.177 nan 8.190 nan 0.000 0.430 78 P HA 0.356 nan 4.420 nan 0.000 0.274 78 P C -2.434 174.769 177.300 -0.162 0.000 1.237 78 P CA -1.551 61.437 63.100 -0.187 0.000 0.793 78 P CB 0.523 32.109 31.700 -0.189 0.000 0.977 79 P HA -0.211 nan 4.420 nan 0.000 0.216 79 P C 1.466 178.711 177.300 -0.090 0.000 1.153 79 P CA 1.775 64.822 63.100 -0.089 0.000 0.858 79 P CB -0.248 31.414 31.700 -0.064 0.000 0.789 80 E N -0.773 119.372 120.200 -0.092 0.000 2.401 80 E HA -0.133 4.133 4.350 -0.139 0.000 0.199 80 E C 1.447 177.988 176.600 -0.098 0.000 1.023 80 E CA 1.106 57.457 56.400 -0.081 0.000 0.859 80 E CB -0.844 28.815 29.700 -0.067 0.000 0.780 80 E HN 0.361 nan 8.360 nan 0.000 0.523 81 M N -0.418 119.095 119.600 -0.145 0.000 2.333 81 M HA 0.192 4.588 4.480 -0.139 0.000 0.257 81 M C 1.700 177.925 176.300 -0.125 0.000 1.078 81 M CA -0.233 54.973 55.300 -0.156 0.000 1.005 81 M CB 0.300 32.733 32.600 -0.279 0.000 1.444 81 M HN -0.045 nan 8.290 nan 0.000 0.496 82 M N 0.355 119.890 119.600 -0.108 0.000 2.065 82 M HA -0.199 4.197 4.480 -0.139 0.000 0.259 82 M C 2.038 178.302 176.300 -0.061 0.000 1.069 82 M CA 1.986 57.235 55.300 -0.085 0.000 1.110 82 M CB -0.932 31.623 32.600 -0.076 0.000 1.328 82 M HN 0.224 nan 8.290 nan 0.000 0.405 83 E N 0.373 120.543 120.200 -0.049 0.000 2.072 83 E HA -0.153 4.113 4.350 -0.139 0.000 0.191 83 E C 1.935 178.518 176.600 -0.029 0.000 0.985 83 E CA 1.167 57.547 56.400 -0.033 0.000 0.801 83 E CB -0.368 29.316 29.700 -0.027 0.000 0.750 83 E HN 0.278 nan 8.360 nan 0.000 0.452 84 M N 0.219 119.801 119.600 -0.031 0.000 2.117 84 M HA -0.118 4.279 4.480 -0.139 0.000 0.262 84 M C 1.889 178.174 176.300 -0.026 0.000 1.065 84 M CA 1.847 57.135 55.300 -0.019 0.000 1.114 84 M CB -0.599 31.994 32.600 -0.012 0.000 1.361 84 M HN 0.091 nan 8.290 nan 0.000 0.408 85 S N 0.349 116.020 115.700 -0.048 0.000 2.383 85 S HA -0.105 4.281 4.470 -0.139 0.000 0.227 85 S C 1.913 176.471 174.600 -0.070 0.000 1.026 85 S CA 1.223 59.379 58.200 -0.073 0.000 0.981 85 S CB -0.406 62.741 63.200 -0.088 0.000 0.818 85 S HN 0.528 nan 8.310 nan 0.000 0.472 86 R N 1.560 122.037 120.500 -0.040 0.000 2.083 86 R HA -0.080 4.176 4.340 -0.139 0.000 0.237 86 R C 2.002 178.304 176.300 0.003 0.000 1.137 86 R CA 1.455 57.547 56.100 -0.014 0.000 0.951 86 R CB -0.150 30.143 30.300 -0.011 0.000 0.851 86 R HN 0.291 nan 8.270 nan 0.000 0.434 87 K N -0.298 120.101 120.400 -0.003 0.000 2.147 87 K HA -0.089 4.148 4.320 -0.139 0.000 0.205 87 K C 2.218 178.828 176.600 0.017 0.000 1.049 87 K CA 1.386 57.679 56.287 0.009 0.000 0.936 87 K CB -0.144 32.358 32.500 0.003 0.000 0.722 87 K HN 0.081 nan 8.250 nan 0.000 0.446 88 S N 0.574 116.269 115.700 -0.008 0.000 2.368 88 S HA -0.106 4.281 4.470 -0.139 0.000 0.225 88 S C 2.000 176.643 174.600 0.072 0.000 1.030 88 S CA 0.969 59.166 58.200 -0.005 0.000 0.999 88 S CB -0.100 63.043 63.200 -0.096 0.000 0.844 88 S HN 0.061 nan 8.310 nan 0.000 0.459 89 V N 2.292 122.215 119.914 0.014 0.000 2.295 89 V HA -0.108 3.929 4.120 -0.139 0.000 0.246 89 V C 2.678 178.929 176.094 0.262 0.000 1.049 89 V CA 1.816 64.245 62.300 0.215 0.000 1.024 89 V CB -0.624 31.315 31.823 0.194 0.000 0.648 89 V HN 0.455 nan 8.190 nan 0.000 0.447 90 E N 0.367 120.655 120.200 0.148 0.000 2.077 90 E HA -0.183 4.084 4.350 -0.139 0.000 0.193 90 E C 2.352 179.018 176.600 0.109 0.000 0.989 90 E CA 1.495 57.969 56.400 0.124 0.000 0.800 90 E CB -0.491 29.252 29.700 0.072 0.000 0.746 90 E HN 0.576 nan 8.360 nan 0.000 0.452 91 A N 0.216 123.088 122.820 0.086 0.000 2.019 91 A HA -0.150 4.086 4.320 -0.139 0.000 0.219 91 A C 2.142 179.754 177.584 0.045 0.000 1.164 91 A CA 1.254 53.321 52.037 0.051 0.000 0.644 91 A CB -0.224 18.791 19.000 0.025 0.000 0.805 91 A HN 0.331 nan 8.150 nan 0.000 0.449 92 c N -0.831 117.823 118.600 0.090 0.000 3.125 92 c HA 0.224 4.710 4.570 -0.139 0.000 0.284 92 c C 2.208 176.325 174.090 0.045 0.000 1.386 92 c CA -0.129 56.197 56.329 -0.005 0.000 1.763 92 c CB -1.040 41.399 42.510 -0.119 0.000 2.377 92 c HN 0.798 nan 8.230 nan 0.000 0.620 93 R N 1.063 121.694 120.500 0.218 0.000 2.193 93 R HA -0.054 4.203 4.340 -0.139 0.000 0.229 93 R C 0.381 176.911 176.300 0.383 0.000 1.110 93 R CA 1.602 57.961 56.100 0.431 0.000 0.988 93 R CB -0.293 30.220 30.300 0.355 0.000 0.871 93 R HN 0.357 nan 8.270 nan 0.000 0.458 94 D N 0.110 120.610 120.400 0.166 0.000 2.433 94 D HA 0.064 4.621 4.640 -0.139 0.000 0.211 94 D C 0.816 177.074 176.300 -0.069 0.000 1.114 94 D CA 0.197 54.216 54.000 0.031 0.000 0.837 94 D CB 0.708 41.501 40.800 -0.012 0.000 0.984 94 D HN 0.136 nan 8.370 nan 0.000 0.505 95 T N 0.502 115.057 114.554 0.003 0.000 2.699 95 T HA -0.218 4.048 4.350 -0.139 0.000 0.268 95 T C 1.779 176.546 174.700 0.111 0.000 1.036 95 T CA 1.745 63.853 62.100 0.014 0.000 1.147 95 T CB -0.398 68.421 68.868 -0.082 0.000 0.862 95 T HN 0.550 nan 8.240 nan 0.000 0.446 96 H N 1.180 120.304 119.070 0.089 0.000 2.489 96 H HA 0.105 4.576 4.556 -0.141 0.000 0.293 96 H C 1.868 177.291 175.328 0.158 0.000 1.066 96 H CA 1.144 57.284 56.048 0.153 0.000 1.305 96 H CB -0.278 29.557 29.762 0.122 0.000 1.386 96 H HN 0.251 nan 8.280 nan 0.000 0.551 97 K N -0.107 120.013 120.400 -0.466 0.000 2.439 97 K HA -0.071 4.165 4.320 -0.139 0.000 0.197 97 K C 1.280 177.762 176.600 -0.197 0.000 1.041 97 K CA 0.822 56.911 56.287 -0.331 0.000 0.970 97 K CB 0.199 32.480 32.500 -0.365 0.000 0.773 97 K HN 0.302 nan 8.250 nan 0.000 0.479 98 Q N -0.642 119.017 119.800 -0.234 0.000 2.403 98 Q HA 0.164 4.421 4.340 -0.139 0.000 0.203 98 Q C -0.712 174.755 176.000 -0.888 0.000 0.932 98 Q CA 0.527 56.006 55.803 -0.541 0.000 0.945 98 Q CB 0.371 28.695 28.738 -0.690 0.000 1.045 98 Q HN 0.079 nan 8.270 nan 0.000 0.511 99 F N -1.657 118.276 119.950 -0.027 0.000 2.588 99 F HA 0.394 4.837 4.527 -0.140 0.000 0.314 99 F C 0.983 176.792 175.800 0.015 0.000 1.069 99 F CA -0.969 57.029 58.000 -0.003 0.000 0.931 99 F CB 1.772 40.775 39.000 0.004 0.000 1.260 99 F HN -0.351 nan 8.300 nan 0.000 0.465 100 K N -0.430 120.077 120.400 0.179 0.000 2.308 100 K HA 0.059 4.295 4.320 -0.139 0.000 0.197 100 K C 0.324 176.993 176.600 0.115 0.000 1.049 100 K CA 0.380 56.733 56.287 0.110 0.000 0.991 100 K CB 0.420 32.960 32.500 0.066 0.000 0.836 100 K HN 0.377 nan 8.250 nan 0.000 0.500 101 E N 0.855 121.133 120.200 0.130 0.000 2.191 101 E HA 0.046 4.312 4.350 -0.139 0.000 0.278 101 E C 0.508 177.161 176.600 0.089 0.000 0.972 101 E CA -0.039 56.416 56.400 0.091 0.000 0.804 101 E CB 1.653 31.394 29.700 0.068 0.000 1.110 101 E HN 0.101 nan 8.360 nan 0.000 0.394 102 S N 2.899 118.645 115.700 0.076 0.000 2.359 102 S HA -0.189 4.197 4.470 -0.139 0.000 0.224 102 S C 1.905 176.541 174.600 0.061 0.000 1.035 102 S CA 1.460 59.705 58.200 0.076 0.000 1.018 102 S CB -0.554 62.688 63.200 0.071 0.000 0.876 102 S HN 0.670 nan 8.310 nan 0.000 0.448 103 c N 1.708 120.336 118.600 0.047 0.000 2.446 103 c HA 0.074 4.560 4.570 -0.139 0.000 0.277 103 c C 2.847 176.940 174.090 0.005 0.000 1.275 103 c CA 0.946 57.292 56.329 0.029 0.000 1.727 103 c CB -1.425 41.095 42.510 0.017 0.000 2.010 103 c HN 0.805 nan 8.230 nan 0.000 0.486 104 E N 0.735 120.923 120.200 -0.020 0.000 2.110 104 E HA -0.202 4.065 4.350 -0.139 0.000 0.193 104 E C 2.322 178.827 176.600 -0.159 0.000 0.988 104 E CA 1.035 57.380 56.400 -0.093 0.000 0.804 104 E CB -0.088 29.550 29.700 -0.103 0.000 0.745 104 E HN 0.533 nan 8.360 nan 0.000 0.458 105 R N -0.143 120.341 120.500 -0.027 0.000 2.103 105 R HA -0.161 4.095 4.340 -0.139 0.000 0.242 105 R C 2.412 178.676 176.300 -0.060 0.000 1.142 105 R CA 1.714 57.833 56.100 0.031 0.000 0.960 105 R CB -0.284 30.110 30.300 0.158 0.000 0.858 105 R HN 0.142 nan 8.270 nan 0.000 0.439 106 V N -0.203 119.687 119.914 -0.040 0.000 2.323 106 V HA -0.246 3.790 4.120 -0.139 0.000 0.244 106 V C 1.921 177.898 176.094 -0.196 0.000 1.041 106 V CA 1.644 63.900 62.300 -0.075 0.000 1.025 106 V CB -0.726 31.116 31.823 0.031 0.000 0.656 106 V HN 0.296 nan 8.190 nan 0.000 0.451 107 Y N 1.287 121.444 120.300 -0.238 0.000 2.114 107 Y HA -0.290 4.181 4.550 -0.131 0.000 0.282 107 Y C 2.715 178.372 175.900 -0.405 0.000 1.165 107 Y CA 2.051 59.981 58.100 -0.283 0.000 1.148 107 Y CB -0.212 38.103 38.460 -0.242 0.000 0.972 107 Y HN 0.200 nan 8.280 nan 0.000 0.504 108 Q N -0.573 118.932 119.800 -0.491 0.000 2.167 108 Q HA -0.128 4.128 4.340 -0.139 0.000 0.202 108 Q C 2.210 177.812 176.000 -0.663 0.000 0.970 108 Q CA 1.869 57.287 55.803 -0.642 0.000 0.855 108 Q CB -0.652 27.550 28.738 -0.893 0.000 0.911 108 Q HN 0.520 nan 8.270 nan 0.000 0.438 109 T N 1.336 115.503 114.554 -0.645 0.000 2.737 109 T HA -0.091 4.175 4.350 -0.139 0.000 0.265 109 T C 1.902 175.773 174.700 -1.381 0.000 1.038 109 T CA 1.423 62.984 62.100 -0.899 0.000 1.144 109 T CB -0.224 68.140 68.868 -0.841 0.000 0.866 109 T HN 0.406 nan 8.240 nan 0.000 0.434 110 A N 1.556 123.662 122.820 -1.190 0.000 1.902 110 A HA -0.127 4.109 4.320 -0.139 0.000 0.217 110 A C 2.218 178.872 177.584 -1.549 0.000 1.181 110 A CA 2.003 53.287 52.037 -1.255 0.000 0.623 110 A CB -0.542 17.709 19.000 -1.249 0.000 0.818 110 A HN 0.490 nan 8.150 nan 0.000 0.443 111 K N -0.646 118.851 120.400 -1.505 0.000 2.057 111 K HA -0.186 4.050 4.320 -0.139 0.000 0.207 111 K C 2.148 178.171 176.600 -0.962 0.000 1.049 111 K CA 1.547 56.983 56.287 -1.419 0.000 0.931 111 K CB -0.545 31.383 32.500 -0.953 0.000 0.714 111 K HN 0.518 nan 8.250 nan 0.000 0.440 112 c N 0.700 118.827 118.600 -0.788 0.000 2.413 112 c HA -0.137 4.349 4.570 -0.139 0.000 0.276 112 c C 2.377 176.166 174.090 -0.502 0.000 1.236 112 c CA 0.652 56.655 56.329 -0.544 0.000 1.735 112 c CB -1.358 40.884 42.510 -0.448 0.000 2.031 112 c HN 0.545 nan 8.230 nan 0.000 0.474 113 F N 2.354 121.861 119.950 -0.738 0.000 2.120 113 F HA -0.117 4.380 4.527 -0.050 0.000 0.300 113 F C 2.940 178.087 175.800 -1.088 0.000 1.095 113 F CA 1.838 59.347 58.000 -0.817 0.000 1.249 113 F CB -1.566 36.870 39.000 -0.940 0.000 0.995 113 F HN 0.429 nan 8.300 nan 0.000 0.480 114 S N -0.470 114.456 115.700 -1.291 0.000 2.447 114 S HA -0.162 4.224 4.470 -0.139 0.000 0.233 114 S C 1.542 175.928 174.600 -0.356 0.000 1.006 114 S CA 1.295 58.936 58.200 -0.933 0.000 0.957 114 S CB -0.577 62.123 63.200 -0.834 0.000 0.773 114 S HN 0.567 nan 8.310 nan 0.000 0.507 115 E N 0.898 120.892 120.200 -0.344 0.000 2.447 115 E HA 0.179 4.445 4.350 -0.139 0.000 0.195 115 E C 0.056 176.585 176.600 -0.118 0.000 1.028 115 E CA 0.017 56.309 56.400 -0.180 0.000 0.876 115 E CB 0.124 29.715 29.700 -0.181 0.000 0.885 115 E HN 0.515 nan 8.360 nan 0.000 0.500 116 N N 0.230 118.851 118.700 -0.131 0.000 2.599 116 N HA 0.232 4.888 4.740 -0.139 0.000 0.309 116 N C -0.682 174.809 175.510 -0.031 0.000 1.743 116 N CA 0.092 53.104 53.050 -0.063 0.000 0.918 116 N CB 1.822 40.280 38.487 -0.049 0.000 1.339 116 N HN -0.032 nan 8.380 nan 0.000 0.493 117 A N 0.396 123.212 122.820 -0.006 0.000 2.543 117 A HA 0.215 4.451 4.320 -0.139 0.000 0.279 117 A C -0.046 177.577 177.584 0.065 0.000 0.917 117 A CA -0.260 51.813 52.037 0.060 0.000 1.036 117 A CB 0.261 19.363 19.000 0.169 0.000 1.227 117 A HN 0.069 nan 8.150 nan 0.000 0.503 118 D N -0.138 120.283 120.400 0.035 0.000 2.733 118 D HA -0.216 4.340 4.640 -0.139 0.000 0.232 118 D C 1.234 177.566 176.300 0.053 0.000 1.161 118 D CA 2.478 56.499 54.000 0.035 0.000 0.653 118 D CB -1.503 39.314 40.800 0.028 0.000 1.052 118 D HN 1.599 nan 8.370 nan 0.000 0.424 119 G N -0.415 108.425 108.800 0.067 0.000 2.155 119 G HA2 -0.384 3.492 3.960 -0.139 0.000 0.257 119 G HA3 -0.384 3.492 3.960 -0.139 0.000 0.257 119 G C 0.526 175.499 174.900 0.122 0.000 0.983 119 G CA 0.628 45.780 45.100 0.088 0.000 0.676 119 G HN 0.517 nan 8.290 nan 0.000 0.528 120 Q N -0.967 118.919 119.800 0.142 0.000 2.155 120 Q HA 0.455 4.711 4.340 -0.139 0.000 0.273 120 Q C 0.266 176.397 176.000 0.218 0.000 0.857 120 Q CA -0.622 55.270 55.803 0.148 0.000 1.116 120 Q CB 0.707 29.501 28.738 0.094 0.000 1.209 120 Q HN 0.528 nan 8.270 nan 0.000 0.460 121 F N 1.451 121.466 119.950 0.109 0.000 2.418 121 F HA 0.380 4.798 4.527 -0.181 0.000 0.341 121 F C -0.041 175.902 175.800 0.238 0.000 1.120 121 F CA -0.005 58.090 58.000 0.158 0.000 1.232 121 F CB 0.561 39.644 39.000 0.140 0.000 1.175 121 F HN -0.039 nan 8.300 nan 0.000 0.569 122 M N 5.603 124.905 119.600 -0.497 0.000 2.550 122 M HA 0.263 4.660 4.480 -0.139 0.000 0.292 122 M C -1.582 174.453 176.300 -0.442 0.000 1.221 122 M CA -0.545 54.606 55.300 -0.248 0.000 0.873 122 M CB 2.788 35.400 32.600 0.020 0.000 1.727 122 M HN 0.657 nan 8.290 nan 0.000 0.459 123 W N 2.844 123.990 121.300 -0.256 0.000 3.129 123 W HA 0.488 5.052 4.660 -0.159 0.000 0.333 123 W C -3.144 173.377 176.519 0.003 0.000 1.141 123 W CA -1.523 55.773 57.345 -0.083 0.000 1.224 123 W CB 2.108 31.711 29.460 0.238 0.000 1.393 123 W HN 0.321 nan 8.180 nan 0.000 0.499 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P CA 0.000 62.915 63.100 -0.309 0.000 0.800 124 P CB 0.000 31.411 31.700 -0.481 0.000 0.726