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 3b88_1_A 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 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.638 32.600 0.063 0.000 1.302 2 T N -0.209 114.366 114.554 0.035 0.000 2.828 2 T HA 0.343 4.691 4.350 -0.004 0.000 0.290 2 T C 0.846 175.586 174.700 0.066 0.000 1.019 2 T CA -0.096 62.023 62.100 0.031 0.000 1.031 2 T CB 0.946 69.830 68.868 0.028 0.000 1.001 2 T HN 0.758 nan 8.240 nan 0.000 0.531 3 M N 0.559 120.189 119.600 0.051 0.000 2.082 3 M HA -0.083 4.395 4.480 -0.004 0.000 0.258 3 M C 2.187 178.567 176.300 0.132 0.000 1.069 3 M CA 1.753 57.110 55.300 0.095 0.000 1.102 3 M CB -1.104 31.529 32.600 0.054 0.000 1.336 3 M HN 0.811 nan 8.290 nan 0.000 0.404 4 E N -0.300 119.946 120.200 0.076 0.000 2.070 4 E HA -0.267 4.080 4.350 -0.004 0.000 0.197 4 E C 2.063 178.695 176.600 0.053 0.000 1.004 4 E CA 1.922 58.355 56.400 0.055 0.000 0.805 4 E CB -0.267 29.453 29.700 0.033 0.000 0.744 4 E HN 0.710 nan 8.360 nan 0.000 0.451 5 Q N -0.540 119.298 119.800 0.064 0.000 2.119 5 Q HA -0.154 4.183 4.340 -0.004 0.000 0.201 5 Q C 2.029 178.070 176.000 0.069 0.000 0.972 5 Q CA 1.197 57.032 55.803 0.053 0.000 0.847 5 Q CB -0.246 28.526 28.738 0.055 0.000 0.903 5 Q HN 0.228 nan 8.270 nan 0.000 0.433 6 F N 1.286 121.220 119.950 -0.026 0.000 2.075 6 F HA -0.191 4.335 4.527 -0.001 0.000 0.297 6 F C 1.736 177.510 175.800 -0.042 0.000 1.113 6 F CA 1.299 59.276 58.000 -0.039 0.000 1.218 6 F CB -0.245 38.730 39.000 -0.043 0.000 0.984 6 F HN -0.050 nan 8.300 nan 0.000 0.472 7 L N -0.424 120.744 121.223 -0.092 0.000 2.042 7 L HA -0.263 4.075 4.340 -0.004 0.000 0.210 7 L C 2.350 179.098 176.870 -0.204 0.000 1.076 7 L CA 1.927 56.654 54.840 -0.188 0.000 0.749 7 L CB -1.211 40.839 42.059 -0.015 0.000 0.893 7 L HN 0.176 nan 8.230 nan 0.000 0.432 8 T N -1.030 113.450 114.554 -0.123 0.000 2.821 8 T HA -0.146 4.201 4.350 -0.004 0.000 0.267 8 T C 2.127 176.744 174.700 -0.138 0.000 1.046 8 T CA 1.414 63.453 62.100 -0.100 0.000 1.139 8 T CB -0.157 68.681 68.868 -0.049 0.000 0.871 8 T HN 0.560 nan 8.240 nan 0.000 0.454 9 S N 2.046 117.637 115.700 -0.181 0.000 2.400 9 S HA -0.070 4.397 4.470 -0.004 0.000 0.232 9 S C 2.080 176.531 174.600 -0.249 0.000 1.025 9 S CA 0.841 58.929 58.200 -0.187 0.000 0.993 9 S CB -0.905 62.196 63.200 -0.165 0.000 0.808 9 S HN 0.481 nan 8.310 nan 0.000 0.478 10 L N 1.436 122.430 121.223 -0.382 0.000 2.013 10 L HA -0.181 4.157 4.340 -0.004 0.000 0.212 10 L C 2.552 179.319 176.870 -0.172 0.000 1.073 10 L CA 1.916 56.553 54.840 -0.339 0.000 0.753 10 L CB -0.888 40.943 42.059 -0.380 0.000 0.890 10 L HN 0.295 nan 8.230 nan 0.000 0.432 11 D N -0.444 119.879 120.400 -0.128 0.000 2.144 11 D HA -0.143 4.494 4.640 -0.004 0.000 0.200 11 D C 2.370 178.645 176.300 -0.043 0.000 0.978 11 D CA 1.239 55.202 54.000 -0.061 0.000 0.833 11 D CB -0.083 40.687 40.800 -0.050 0.000 0.961 11 D HN 0.329 nan 8.370 nan 0.000 0.470 12 M N -0.024 119.539 119.600 -0.062 0.000 2.132 12 M HA -0.070 4.407 4.480 -0.004 0.000 0.263 12 M C 2.253 178.533 176.300 -0.035 0.000 1.065 12 M CA 0.925 56.201 55.300 -0.040 0.000 1.122 12 M CB -0.146 32.428 32.600 -0.044 0.000 1.365 12 M HN -0.019 nan 8.290 nan 0.000 0.411 13 I N -0.195 120.334 120.570 -0.069 0.000 2.163 13 I HA -0.328 3.840 4.170 -0.004 0.000 0.243 13 I C 2.699 178.811 176.117 -0.010 0.000 1.085 13 I CA 1.408 62.665 61.300 -0.072 0.000 1.347 13 I CB -0.544 37.362 38.000 -0.157 0.000 1.044 13 I HN 0.309 nan 8.210 nan 0.000 0.408 14 R N 1.127 121.644 120.500 0.029 0.000 2.091 14 R HA -0.207 4.130 4.340 -0.004 0.000 0.238 14 R C 2.498 178.901 176.300 0.171 0.000 1.136 14 R CA 2.039 58.245 56.100 0.176 0.000 0.959 14 R CB -0.307 30.090 30.300 0.162 0.000 0.856 14 R HN 0.470 nan 8.270 nan 0.000 0.437 15 S N -0.767 114.983 115.700 0.084 0.000 2.419 15 S HA -0.063 4.405 4.470 -0.004 0.000 0.233 15 S C 2.011 176.658 174.600 0.077 0.000 1.016 15 S CA 1.087 59.328 58.200 0.069 0.000 0.974 15 S CB -0.419 62.800 63.200 0.032 0.000 0.786 15 S HN 0.535 nan 8.310 nan 0.000 0.492 16 G N -0.720 108.122 108.800 0.071 0.000 2.572 16 G HA2 -0.007 3.950 3.960 -0.004 0.000 0.216 16 G HA3 -0.007 3.950 3.960 -0.004 0.000 0.216 16 G C 1.244 176.209 174.900 0.109 0.000 1.133 16 G CA 0.871 46.009 45.100 0.064 0.000 0.791 16 G HN 0.628 nan 8.290 nan 0.000 0.538 17 c N -0.922 117.794 118.600 0.195 0.000 2.553 17 c HA 0.524 5.091 4.570 -0.004 0.000 0.447 17 c C 3.237 177.650 174.090 0.538 0.000 1.351 17 c CA 0.442 56.973 56.329 0.336 0.000 2.354 17 c CB -0.178 42.473 42.510 0.236 0.000 2.905 17 c HN 0.481 nan 8.230 nan 0.000 0.554 18 A N 2.294 125.423 122.820 0.515 0.000 1.917 18 A HA -0.136 4.182 4.320 -0.004 0.000 0.219 18 A C -0.237 177.489 177.584 0.238 0.000 1.182 18 A CA 2.211 54.468 52.037 0.367 0.000 0.633 18 A CB -1.920 17.175 19.000 0.158 0.000 0.819 18 A HN 0.515 nan 8.150 nan 0.000 0.448 19 P HA -0.060 nan 4.420 nan 0.000 0.230 19 P C 0.808 178.088 177.300 -0.032 0.000 1.158 19 P CA 1.012 64.141 63.100 0.047 0.000 0.769 19 P CB -0.027 31.689 31.700 0.026 0.000 0.807 20 K N -1.682 118.648 120.400 -0.117 0.000 2.432 20 K HA 0.075 4.393 4.320 -0.004 0.000 0.196 20 K C 0.200 176.380 176.600 -0.700 0.000 1.038 20 K CA 0.547 56.545 56.287 -0.482 0.000 0.986 20 K CB -0.062 31.974 32.500 -0.773 0.000 0.782 20 K HN 0.212 nan 8.250 nan 0.000 0.485 21 F N 0.256 120.251 119.950 0.075 0.000 2.611 21 F HA 0.321 4.849 4.527 0.001 0.000 0.324 21 F C -0.024 175.790 175.800 0.023 0.000 1.061 21 F CA -1.292 56.745 58.000 0.061 0.000 0.954 21 F CB 1.178 40.240 39.000 0.104 0.000 1.301 21 F HN -0.414 nan 8.300 nan 0.000 0.482 22 K N 3.089 123.615 120.400 0.210 0.000 2.292 22 K HA 0.602 4.920 4.320 -0.004 0.000 0.270 22 K C -1.784 174.862 176.600 0.076 0.000 1.062 22 K CA -0.049 56.299 56.287 0.101 0.000 0.916 22 K CB 0.177 32.720 32.500 0.071 0.000 1.166 22 K HN 0.660 nan 8.250 nan 0.000 0.458 23 L N 3.554 124.798 121.223 0.034 0.000 2.370 23 L HA 0.483 4.821 4.340 -0.004 0.000 0.266 23 L C -0.367 176.481 176.870 -0.037 0.000 1.002 23 L CA -1.093 53.735 54.840 -0.021 0.000 0.818 23 L CB 2.271 44.274 42.059 -0.093 0.000 1.325 23 L HN 0.415 nan 8.230 nan 0.000 0.418 24 K N 0.536 120.908 120.400 -0.047 0.000 2.172 24 K HA 0.292 4.609 4.320 -0.004 0.000 0.276 24 K C 0.507 177.062 176.600 -0.075 0.000 1.013 24 K CA -0.459 55.795 56.287 -0.054 0.000 0.913 24 K CB 1.861 34.328 32.500 -0.054 0.000 1.055 24 K HN 0.564 nan 8.250 nan 0.000 0.461 25 T N 1.794 116.308 114.554 -0.067 0.000 2.788 25 T HA -0.169 4.179 4.350 -0.004 0.000 0.268 25 T C 1.661 176.310 174.700 -0.085 0.000 1.044 25 T CA 1.546 63.605 62.100 -0.069 0.000 1.139 25 T CB -0.035 68.802 68.868 -0.051 0.000 0.867 25 T HN 0.707 nan 8.240 nan 0.000 0.454 26 E N 1.739 121.877 120.200 -0.103 0.000 2.110 26 E HA -0.210 4.138 4.350 -0.004 0.000 0.193 26 E C 1.317 177.787 176.600 -0.217 0.000 0.988 26 E CA 1.452 57.765 56.400 -0.145 0.000 0.804 26 E CB -0.440 29.167 29.700 -0.155 0.000 0.745 26 E HN 0.377 nan 8.360 nan 0.000 0.458 27 D N 1.436 121.713 120.400 -0.205 0.000 2.097 27 D HA -0.064 4.574 4.640 -0.004 0.000 0.195 27 D C 2.328 178.598 176.300 -0.051 0.000 0.989 27 D CA 0.977 54.865 54.000 -0.186 0.000 0.827 27 D CB -0.345 40.462 40.800 0.011 0.000 0.966 27 D HN 0.205 nan 8.370 nan 0.000 0.456 28 L N 0.750 121.933 121.223 -0.067 0.000 2.083 28 L HA -0.161 4.177 4.340 -0.004 0.000 0.209 28 L C 1.904 178.773 176.870 -0.001 0.000 1.083 28 L CA 0.972 55.787 54.840 -0.042 0.000 0.752 28 L CB -0.360 41.638 42.059 -0.102 0.000 0.899 28 L HN -0.059 nan 8.230 nan 0.000 0.433 29 D N 0.136 120.515 120.400 -0.035 0.000 2.133 29 D HA -0.177 4.461 4.640 -0.004 0.000 0.195 29 D C 2.348 178.647 176.300 -0.002 0.000 0.997 29 D CA 1.214 55.202 54.000 -0.020 0.000 0.840 29 D CB -0.130 40.642 40.800 -0.047 0.000 0.947 29 D HN 0.259 nan 8.370 nan 0.000 0.452 30 R N 0.059 120.532 120.500 -0.044 0.000 2.066 30 R HA 0.006 4.344 4.340 -0.004 0.000 0.232 30 R C 2.571 178.920 176.300 0.082 0.000 1.131 30 R CA 0.606 56.704 56.100 -0.003 0.000 0.955 30 R CB -0.375 29.839 30.300 -0.144 0.000 0.851 30 R HN 0.244 nan 8.270 nan 0.000 0.432 31 L N 0.276 121.519 121.223 0.034 0.000 2.083 31 L HA -0.137 4.200 4.340 -0.004 0.000 0.209 31 L C 2.610 179.614 176.870 0.223 0.000 1.083 31 L CA 1.065 55.859 54.840 -0.076 0.000 0.752 31 L CB -0.465 41.489 42.059 -0.174 0.000 0.899 31 L HN 0.099 nan 8.230 nan 0.000 0.433 32 R N 1.250 121.863 120.500 0.189 0.000 2.127 32 R HA -0.141 4.196 4.340 -0.004 0.000 0.238 32 R C 1.753 178.156 176.300 0.171 0.000 1.134 32 R CA 1.858 58.064 56.100 0.177 0.000 0.975 32 R CB -0.673 29.685 30.300 0.097 0.000 0.865 32 R HN 0.394 nan 8.270 nan 0.000 0.447 33 V N -2.870 117.148 119.914 0.174 0.000 3.596 33 V HA 0.430 4.547 4.120 -0.004 0.000 0.289 33 V C 1.002 177.268 176.094 0.286 0.000 1.336 33 V CA 0.329 62.739 62.300 0.184 0.000 1.137 33 V CB -0.290 31.610 31.823 0.129 0.000 0.966 33 V HN 0.394 nan 8.190 nan 0.000 0.428 34 G N 0.871 109.926 108.800 0.426 0.000 2.147 34 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.244 34 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.244 34 G C -0.092 175.154 174.900 0.578 0.000 1.005 34 G CA 0.428 45.948 45.100 0.700 0.000 0.713 34 G HN 0.752 nan 8.290 nan 0.000 0.515 35 D N -0.324 120.316 120.400 0.401 0.000 2.479 35 D HA 0.499 5.137 4.640 -0.004 0.000 0.218 35 D C 0.554 177.072 176.300 0.363 0.000 1.131 35 D CA -0.978 53.224 54.000 0.337 0.000 0.916 35 D CB -0.304 40.631 40.800 0.224 0.000 1.022 35 D HN 0.040 nan 8.370 nan 0.000 0.515 36 F N 1.689 121.711 119.950 0.119 0.000 2.645 36 F HA 0.242 4.768 4.527 -0.003 0.000 0.300 36 F C 0.650 176.407 175.800 -0.073 0.000 1.115 36 F CA -0.458 57.513 58.000 -0.050 0.000 1.355 36 F CB -0.378 38.483 39.000 -0.232 0.000 1.026 36 F HN 0.221 nan 8.300 nan 0.000 0.536 37 N N 1.537 120.395 118.700 0.264 0.000 3.259 37 N HA 0.262 5.000 4.740 -0.004 0.000 0.308 37 N C -0.968 174.728 175.510 0.309 0.000 1.334 37 N CA -0.073 53.101 53.050 0.207 0.000 1.202 37 N CB -0.187 38.406 38.487 0.176 0.000 1.485 37 N HN 0.216 nan 8.380 nan 0.000 0.549 38 F N -2.519 117.470 119.950 0.065 0.000 2.678 38 F HA 0.601 5.125 4.527 -0.005 0.000 0.308 38 F C -2.962 172.847 175.800 0.014 0.000 1.118 38 F CA -2.637 55.377 58.000 0.024 0.000 0.959 38 F CB 0.656 39.654 39.000 -0.004 0.000 1.305 38 F HN -0.149 nan 8.300 nan 0.000 0.443 39 P HA 0.266 nan 4.420 nan 0.000 0.271 39 P C -2.774 174.422 177.300 -0.172 0.000 1.220 39 P CA -0.789 62.251 63.100 -0.100 0.000 0.768 39 P CB 0.726 32.416 31.700 -0.017 0.000 0.848 40 P HA 0.124 nan 4.420 nan 0.000 0.288 40 P C 0.024 177.165 177.300 -0.264 0.000 1.267 40 P CA -0.361 62.488 63.100 -0.417 0.000 0.815 40 P CB 0.964 32.128 31.700 -0.894 0.000 0.989 41 S N 1.260 116.872 115.700 -0.147 0.000 2.596 41 S HA -0.012 4.455 4.470 -0.004 0.000 0.260 41 S C 1.406 175.917 174.600 -0.149 0.000 1.336 41 S CA -0.261 57.875 58.200 -0.106 0.000 0.993 41 S CB 0.516 63.690 63.200 -0.044 0.000 0.923 41 S HN 0.624 nan 8.310 nan 0.000 0.567 42 Q N 0.455 120.198 119.800 -0.094 0.000 2.084 42 Q HA -0.218 4.120 4.340 -0.004 0.000 0.202 42 Q C 1.241 177.204 176.000 -0.062 0.000 0.978 42 Q CA 2.228 57.983 55.803 -0.079 0.000 0.844 42 Q CB -0.450 28.273 28.738 -0.024 0.000 0.898 42 Q HN 0.899 nan 8.270 nan 0.000 0.426 43 D N 0.155 120.548 120.400 -0.013 0.000 2.104 43 D HA -0.201 4.436 4.640 -0.004 0.000 0.194 43 D C 1.762 177.968 176.300 -0.156 0.000 0.994 43 D CA 1.258 55.272 54.000 0.023 0.000 0.830 43 D CB -0.084 40.787 40.800 0.118 0.000 0.959 43 D HN 0.170 nan 8.370 nan 0.000 0.452 44 L N 0.091 121.245 121.223 -0.115 0.000 2.046 44 L HA -0.116 4.221 4.340 -0.004 0.000 0.208 44 L C 1.994 178.813 176.870 -0.085 0.000 1.077 44 L CA 1.522 56.303 54.840 -0.098 0.000 0.747 44 L CB -0.301 41.705 42.059 -0.088 0.000 0.896 44 L HN 0.137 nan 8.230 nan 0.000 0.432 45 M N -2.076 117.410 119.600 -0.190 0.000 2.086 45 M HA -0.283 4.195 4.480 -0.004 0.000 0.261 45 M C 2.357 178.600 176.300 -0.095 0.000 1.067 45 M CA 1.916 57.129 55.300 -0.145 0.000 1.116 45 M CB -0.756 31.699 32.600 -0.241 0.000 1.348 45 M HN 0.374 nan 8.290 nan 0.000 0.407 46 c N -0.886 117.597 118.600 -0.195 0.000 2.432 46 c HA -0.152 4.416 4.570 -0.004 0.000 0.280 46 c C 2.619 176.355 174.090 -0.590 0.000 1.353 46 c CA 0.231 56.408 56.329 -0.255 0.000 1.766 46 c CB -1.265 41.193 42.510 -0.086 0.000 1.924 46 c HN 0.543 nan 8.230 nan 0.000 0.509 47 Y N 2.941 122.650 120.300 -0.986 0.000 2.128 47 Y HA -0.262 4.285 4.550 -0.005 0.000 0.284 47 Y C 2.757 178.630 175.900 -0.046 0.000 1.154 47 Y CA 2.490 60.187 58.100 -0.672 0.000 1.149 47 Y CB -0.811 37.410 38.460 -0.399 0.000 0.976 47 Y HN 0.435 nan 8.280 nan 0.000 0.505 48 T N -1.509 113.058 114.554 0.022 0.000 2.803 48 T HA -0.254 4.093 4.350 -0.004 0.000 0.269 48 T C 1.954 176.766 174.700 0.186 0.000 1.052 48 T CA 1.729 63.947 62.100 0.198 0.000 1.136 48 T CB -0.523 68.394 68.868 0.082 0.000 0.864 48 T HN 0.457 nan 8.240 nan 0.000 0.467 49 K N 0.089 120.527 120.400 0.063 0.000 2.025 49 K HA -0.098 4.220 4.320 -0.004 0.000 0.207 49 K C 2.703 179.358 176.600 0.091 0.000 1.049 49 K CA 1.374 57.713 56.287 0.087 0.000 0.933 49 K CB -0.766 31.775 32.500 0.068 0.000 0.714 49 K HN 0.465 nan 8.250 nan 0.000 0.438 50 c N 0.605 119.245 118.600 0.067 0.000 2.413 50 c HA -0.076 4.491 4.570 -0.004 0.000 0.276 50 c C 2.510 176.609 174.090 0.015 0.000 1.248 50 c CA 0.908 57.301 56.329 0.106 0.000 1.742 50 c CB -0.767 41.905 42.510 0.269 0.000 2.017 50 c HN 0.394 nan 8.230 nan 0.000 0.481 51 V N 1.035 120.891 119.914 -0.095 0.000 2.255 51 V HA -0.192 3.925 4.120 -0.004 0.000 0.247 51 V C 2.724 178.802 176.094 -0.027 0.000 1.051 51 V CA 2.666 64.879 62.300 -0.145 0.000 1.018 51 V CB -0.927 30.714 31.823 -0.304 0.000 0.641 51 V HN 0.648 nan 8.190 nan 0.000 0.445 52 S N -0.219 115.561 115.700 0.133 0.000 2.382 52 S HA -0.089 4.379 4.470 -0.004 0.000 0.228 52 S C 1.901 176.580 174.600 0.132 0.000 1.027 52 S CA 1.298 59.617 58.200 0.198 0.000 0.991 52 S CB -0.356 63.038 63.200 0.323 0.000 0.823 52 S HN 0.438 nan 8.310 nan 0.000 0.469 53 L N 0.889 122.172 121.223 0.100 0.000 2.042 53 L HA -0.121 4.217 4.340 -0.004 0.000 0.210 53 L C 2.585 179.483 176.870 0.047 0.000 1.076 53 L CA 1.311 56.195 54.840 0.074 0.000 0.749 53 L CB -0.400 41.703 42.059 0.072 0.000 0.893 53 L HN 0.359 nan 8.230 nan 0.000 0.432 54 M N -0.702 118.915 119.600 0.029 0.000 2.202 54 M HA -0.214 4.264 4.480 -0.004 0.000 0.262 54 M C 2.125 178.428 176.300 0.005 0.000 1.063 54 M CA 1.923 57.227 55.300 0.006 0.000 1.097 54 M CB -0.079 32.509 32.600 -0.020 0.000 1.382 54 M HN 0.302 nan 8.290 nan 0.000 0.413 55 A N -0.649 122.180 122.820 0.015 0.000 2.119 55 A HA 0.230 4.547 4.320 -0.004 0.000 0.216 55 A C 1.633 179.245 177.584 0.046 0.000 1.152 55 A CA 0.982 53.037 52.037 0.031 0.000 0.708 55 A CB -0.857 18.173 19.000 0.050 0.000 0.805 55 A HN 0.747 nan 8.150 nan 0.000 0.460 56 G N -2.093 106.735 108.800 0.046 0.000 2.143 56 G HA2 -0.085 3.873 3.960 -0.004 0.000 0.248 56 G HA3 -0.085 3.873 3.960 -0.004 0.000 0.248 56 G C 0.964 175.888 174.900 0.040 0.000 0.991 56 G CA 0.854 45.975 45.100 0.035 0.000 0.689 56 G HN 1.419 nan 8.290 nan 0.000 0.522 57 A N -1.220 121.655 122.820 0.093 0.000 2.132 57 A HA 0.615 4.933 4.320 -0.004 0.000 0.213 57 A C 1.360 179.003 177.584 0.097 0.000 1.154 57 A CA 1.953 54.060 52.037 0.117 0.000 0.753 57 A CB 0.062 19.260 19.000 0.331 0.000 0.826 57 A HN 1.914 nan 8.150 nan 0.000 0.469 58 V N -1.967 118.017 119.914 0.117 0.000 3.102 58 V HA 0.644 4.762 4.120 -0.004 0.000 0.312 58 V C -0.792 175.328 176.094 0.044 0.000 1.135 58 V CA -0.966 61.388 62.300 0.089 0.000 1.022 58 V CB 1.583 33.494 31.823 0.146 0.000 1.056 58 V HN 0.434 nan 8.190 nan 0.000 0.436 59 N N 0.924 119.637 118.700 0.021 0.000 2.476 59 N HA 0.385 5.122 4.740 -0.004 0.000 0.287 59 N C 0.362 175.896 175.510 0.040 0.000 1.262 59 N CA -0.715 52.349 53.050 0.023 0.000 0.980 59 N CB 0.357 38.849 38.487 0.009 0.000 1.163 59 N HN 0.693 nan 8.380 nan 0.000 0.592 60 K N -0.571 119.852 120.400 0.039 0.000 2.362 60 K HA 0.010 4.327 4.320 -0.004 0.000 0.200 60 K C 0.774 177.405 176.600 0.052 0.000 1.046 60 K CA 0.781 57.097 56.287 0.049 0.000 0.952 60 K CB -0.048 32.479 32.500 0.045 0.000 0.753 60 K HN 0.476 nan 8.250 nan 0.000 0.466 61 K N -0.272 120.156 120.400 0.047 0.000 2.444 61 K HA 0.003 4.321 4.320 -0.004 0.000 0.193 61 K C 0.788 177.426 176.600 0.063 0.000 1.024 61 K CA 0.465 56.784 56.287 0.055 0.000 1.077 61 K CB 0.490 33.021 32.500 0.052 0.000 0.833 61 K HN 0.318 nan 8.250 nan 0.000 0.517 62 G N 1.969 110.802 108.800 0.056 0.000 2.143 62 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.249 62 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.249 62 G C -0.484 174.431 174.900 0.025 0.000 0.981 62 G CA -0.060 45.076 45.100 0.060 0.000 0.665 62 G HN 0.403 nan 8.290 nan 0.000 0.528 63 E N -0.189 119.993 120.200 -0.030 0.000 2.257 63 E HA 0.409 4.756 4.350 -0.004 0.000 0.278 63 E C -0.192 176.255 176.600 -0.255 0.000 1.049 63 E CA -0.790 55.470 56.400 -0.234 0.000 0.876 63 E CB 0.716 30.351 29.700 -0.109 0.000 1.035 63 E HN 0.219 nan 8.360 nan 0.000 0.419 64 F N 4.165 123.687 119.950 -0.714 0.000 2.472 64 F HA 0.106 4.630 4.527 -0.005 0.000 0.364 64 F C 0.202 175.905 175.800 -0.162 0.000 1.090 64 F CA -0.648 57.175 58.000 -0.295 0.000 1.188 64 F CB 0.396 39.320 39.000 -0.127 0.000 1.105 64 F HN 0.276 nan 8.300 nan 0.000 0.536 65 N N 5.225 123.558 118.700 -0.612 0.000 2.678 65 N HA 0.295 5.033 4.740 -0.004 0.000 0.231 65 N C 0.475 175.569 175.510 -0.694 0.000 1.038 65 N CA 0.284 53.052 53.050 -0.471 0.000 0.932 65 N CB 1.193 39.533 38.487 -0.245 0.000 1.176 65 N HN 0.767 nan 8.380 nan 0.000 0.511 66 A N 5.340 127.794 122.820 -0.611 0.000 1.898 66 A HA 0.035 4.352 4.320 -0.004 0.000 0.216 66 A C -0.541 176.930 177.584 -0.188 0.000 1.181 66 A CA 1.049 52.833 52.037 -0.422 0.000 0.620 66 A CB -0.984 17.982 19.000 -0.057 0.000 0.819 66 A HN 0.503 nan 8.150 nan 0.000 0.442 67 P HA -0.192 nan 4.420 nan 0.000 0.216 67 P C 1.554 178.807 177.300 -0.078 0.000 1.153 67 P CA 1.827 64.883 63.100 -0.073 0.000 0.858 67 P CB -0.012 31.656 31.700 -0.053 0.000 0.789 68 K N -0.369 119.963 120.400 -0.113 0.000 2.057 68 K HA -0.068 4.250 4.320 -0.004 0.000 0.206 68 K C 2.028 178.586 176.600 -0.070 0.000 1.050 68 K CA 1.312 57.550 56.287 -0.083 0.000 0.935 68 K CB -0.715 31.733 32.500 -0.087 0.000 0.715 68 K HN -0.077 nan 8.250 nan 0.000 0.439 69 A N 1.484 124.224 122.820 -0.133 0.000 1.892 69 A HA -0.176 4.142 4.320 -0.004 0.000 0.218 69 A C 2.132 179.713 177.584 -0.005 0.000 1.188 69 A CA 1.720 53.726 52.037 -0.051 0.000 0.631 69 A CB -0.832 18.126 19.000 -0.070 0.000 0.822 69 A HN 0.346 nan 8.150 nan 0.000 0.447 70 L N -0.918 120.293 121.223 -0.020 0.000 2.083 70 L HA -0.191 4.146 4.340 -0.004 0.000 0.209 70 L C 3.041 179.906 176.870 -0.009 0.000 1.083 70 L CA 1.082 55.916 54.840 -0.009 0.000 0.752 70 L CB -0.564 41.490 42.059 -0.009 0.000 0.899 70 L HN 0.439 nan 8.230 nan 0.000 0.433 71 A N -1.032 121.787 122.820 -0.002 0.000 1.969 71 A HA -0.171 4.147 4.320 -0.004 0.000 0.218 71 A C 2.259 179.888 177.584 0.075 0.000 1.169 71 A CA 1.165 53.216 52.037 0.023 0.000 0.635 71 A CB -0.227 18.786 19.000 0.021 0.000 0.810 71 A HN 0.355 nan 8.150 nan 0.000 0.445 72 Q N -0.547 119.299 119.800 0.076 0.000 2.269 72 Q HA 0.130 4.468 4.340 -0.004 0.000 0.201 72 Q C 2.063 178.123 176.000 0.100 0.000 0.946 72 Q CA 0.422 56.317 55.803 0.154 0.000 0.877 72 Q CB -0.331 28.465 28.738 0.096 0.000 0.963 72 Q HN 0.710 nan 8.270 nan 0.000 0.472 73 L N 0.978 122.209 121.223 0.014 0.000 2.021 73 L HA -0.229 4.109 4.340 -0.004 0.000 0.215 73 L C -0.613 176.195 176.870 -0.104 0.000 1.074 73 L CA 1.663 56.482 54.840 -0.035 0.000 0.760 73 L CB -1.693 40.337 42.059 -0.048 0.000 0.889 73 L HN 0.148 nan 8.230 nan 0.000 0.433 74 P HA -0.174 nan 4.420 nan 0.000 0.220 74 P C 0.964 178.033 177.300 -0.387 0.000 1.144 74 P CA 1.457 64.355 63.100 -0.337 0.000 0.800 74 P CB -0.130 31.280 31.700 -0.482 0.000 0.772 75 H N -2.562 116.502 119.070 -0.010 0.000 2.575 75 H HA 0.264 4.818 4.556 -0.004 0.000 0.267 75 H C 1.687 177.023 175.328 0.014 0.000 0.966 75 H CA 0.431 56.479 56.048 0.001 0.000 1.165 75 H CB 0.199 29.961 29.762 0.000 0.000 1.433 75 H HN 0.218 nan 8.280 nan 0.000 0.544 76 L N 0.497 121.769 121.223 0.081 0.000 2.467 76 L HA 0.136 4.474 4.340 -0.004 0.000 0.213 76 L C 0.759 177.687 176.870 0.097 0.000 1.053 76 L CA 0.116 55.009 54.840 0.088 0.000 0.847 76 L CB 0.600 42.697 42.059 0.064 0.000 1.075 76 L HN -0.014 nan 8.230 nan 0.000 0.479 77 V N -3.614 116.272 119.914 -0.047 0.000 2.962 77 V HA 0.638 4.755 4.120 -0.004 0.000 0.313 77 V C -2.795 173.145 176.094 -0.257 0.000 1.099 77 V CA -2.271 59.864 62.300 -0.276 0.000 0.971 77 V CB 1.910 33.515 31.823 -0.364 0.000 1.028 77 V HN -0.163 nan 8.190 nan 0.000 0.430 78 P HA 0.342 nan 4.420 nan 0.000 0.274 78 P C -2.414 174.777 177.300 -0.181 0.000 1.237 78 P CA -1.566 61.408 63.100 -0.210 0.000 0.793 78 P CB 0.604 32.181 31.700 -0.205 0.000 0.977 79 P HA -0.202 nan 4.420 nan 0.000 0.217 79 P C 1.246 178.487 177.300 -0.098 0.000 1.151 79 P CA 1.710 64.751 63.100 -0.097 0.000 0.849 79 P CB -0.143 31.516 31.700 -0.068 0.000 0.787 80 E N -1.448 118.692 120.200 -0.099 0.000 2.219 80 E HA -0.139 4.209 4.350 -0.004 0.000 0.198 80 E C 1.684 178.221 176.600 -0.105 0.000 0.998 80 E CA 1.249 57.597 56.400 -0.087 0.000 0.818 80 E CB -0.594 29.060 29.700 -0.076 0.000 0.741 80 E HN 0.330 nan 8.360 nan 0.000 0.477 81 M N -0.830 118.671 119.600 -0.164 0.000 2.333 81 M HA 0.152 4.629 4.480 -0.004 0.000 0.257 81 M C 1.224 177.440 176.300 -0.139 0.000 1.078 81 M CA -0.158 55.038 55.300 -0.173 0.000 1.005 81 M CB 0.403 32.813 32.600 -0.317 0.000 1.444 81 M HN 0.100 nan 8.290 nan 0.000 0.496 82 M N 0.571 120.096 119.600 -0.126 0.000 2.065 82 M HA -0.216 4.262 4.480 -0.004 0.000 0.259 82 M C 1.996 178.254 176.300 -0.070 0.000 1.069 82 M CA 2.055 57.295 55.300 -0.101 0.000 1.110 82 M CB -0.946 31.600 32.600 -0.090 0.000 1.328 82 M HN 0.225 nan 8.290 nan 0.000 0.405 83 E N 0.222 120.389 120.200 -0.056 0.000 2.051 83 E HA -0.187 4.161 4.350 -0.004 0.000 0.192 83 E C 2.047 178.629 176.600 -0.031 0.000 0.991 83 E CA 1.558 57.936 56.400 -0.037 0.000 0.799 83 E CB -0.356 29.327 29.700 -0.029 0.000 0.748 83 E HN 0.409 nan 8.360 nan 0.000 0.449 84 M N -0.222 119.361 119.600 -0.029 0.000 2.082 84 M HA -0.221 4.256 4.480 -0.004 0.000 0.258 84 M C 2.040 178.326 176.300 -0.023 0.000 1.069 84 M CA 2.071 57.364 55.300 -0.012 0.000 1.102 84 M CB -0.125 32.481 32.600 0.011 0.000 1.336 84 M HN 0.089 nan 8.290 nan 0.000 0.404 85 S N 0.358 116.031 115.700 -0.045 0.000 2.355 85 S HA -0.105 4.363 4.470 -0.004 0.000 0.222 85 S C 1.720 176.269 174.600 -0.085 0.000 1.031 85 S CA 1.349 59.499 58.200 -0.083 0.000 0.993 85 S CB -0.397 62.745 63.200 -0.097 0.000 0.859 85 S HN 0.533 nan 8.310 nan 0.000 0.453 86 R N 1.285 121.755 120.500 -0.049 0.000 2.091 86 R HA -0.099 4.239 4.340 -0.004 0.000 0.238 86 R C 2.429 178.728 176.300 -0.002 0.000 1.136 86 R CA 1.455 57.544 56.100 -0.019 0.000 0.959 86 R CB -0.245 30.044 30.300 -0.018 0.000 0.856 86 R HN 0.356 nan 8.270 nan 0.000 0.437 87 K N 0.289 120.683 120.400 -0.011 0.000 2.057 87 K HA -0.081 4.237 4.320 -0.004 0.000 0.206 87 K C 2.003 178.607 176.600 0.007 0.000 1.050 87 K CA 1.642 57.930 56.287 0.000 0.000 0.935 87 K CB 0.056 32.552 32.500 -0.006 0.000 0.715 87 K HN -0.003 nan 8.250 nan 0.000 0.439 88 S N 0.267 115.953 115.700 -0.023 0.000 2.383 88 S HA -0.078 4.389 4.470 -0.004 0.000 0.227 88 S C 1.870 176.515 174.600 0.074 0.000 1.026 88 S CA 1.037 59.230 58.200 -0.011 0.000 0.981 88 S CB -0.031 63.093 63.200 -0.128 0.000 0.818 88 S HN 0.135 nan 8.310 nan 0.000 0.472 89 V N 2.188 122.116 119.914 0.023 0.000 2.295 89 V HA -0.154 3.964 4.120 -0.004 0.000 0.246 89 V C 2.562 178.830 176.094 0.290 0.000 1.049 89 V CA 1.586 64.034 62.300 0.246 0.000 1.024 89 V CB -0.564 31.390 31.823 0.218 0.000 0.648 89 V HN 0.378 nan 8.190 nan 0.000 0.447 90 E N 0.466 120.761 120.200 0.159 0.000 2.031 90 E HA -0.198 4.149 4.350 -0.004 0.000 0.193 90 E C 2.354 179.022 176.600 0.114 0.000 0.994 90 E CA 1.671 58.147 56.400 0.127 0.000 0.800 90 E CB -0.696 29.047 29.700 0.071 0.000 0.752 90 E HN 0.560 nan 8.360 nan 0.000 0.447 91 A N 0.105 122.975 122.820 0.084 0.000 2.019 91 A HA -0.148 4.169 4.320 -0.004 0.000 0.219 91 A C 2.162 179.772 177.584 0.044 0.000 1.164 91 A CA 1.319 53.386 52.037 0.049 0.000 0.644 91 A CB -0.265 18.747 19.000 0.021 0.000 0.805 91 A HN 0.338 nan 8.150 nan 0.000 0.449 92 c N -0.790 117.862 118.600 0.086 0.000 3.243 92 c HA 0.204 4.772 4.570 -0.004 0.000 0.286 92 c C 2.293 176.410 174.090 0.044 0.000 1.373 92 c CA -0.139 56.188 56.329 -0.003 0.000 1.749 92 c CB -1.013 41.430 42.510 -0.111 0.000 2.313 92 c HN 0.807 nan 8.230 nan 0.000 0.644 93 R N 1.371 122.008 120.500 0.228 0.000 2.127 93 R HA -0.113 4.224 4.340 -0.004 0.000 0.238 93 R C 0.337 176.870 176.300 0.388 0.000 1.134 93 R CA 1.812 58.184 56.100 0.452 0.000 0.975 93 R CB -0.379 30.137 30.300 0.360 0.000 0.865 93 R HN 0.375 nan 8.270 nan 0.000 0.447 94 D N 0.072 120.564 120.400 0.153 0.000 2.402 94 D HA 0.078 4.716 4.640 -0.004 0.000 0.216 94 D C 0.716 176.956 176.300 -0.099 0.000 1.128 94 D CA 0.130 54.122 54.000 -0.013 0.000 0.833 94 D CB 0.781 41.561 40.800 -0.033 0.000 0.971 94 D HN 0.167 nan 8.370 nan 0.000 0.503 95 T N 0.446 114.991 114.554 -0.015 0.000 2.720 95 T HA -0.211 4.137 4.350 -0.004 0.000 0.268 95 T C 1.790 176.542 174.700 0.086 0.000 1.037 95 T CA 1.719 63.817 62.100 -0.003 0.000 1.144 95 T CB -0.355 68.459 68.868 -0.090 0.000 0.864 95 T HN 0.556 nan 8.240 nan 0.000 0.444 96 H N 1.124 120.246 119.070 0.088 0.000 2.456 96 H HA 0.115 4.669 4.556 -0.004 0.000 0.296 96 H C 1.989 177.413 175.328 0.159 0.000 1.079 96 H CA 1.162 57.301 56.048 0.151 0.000 1.322 96 H CB -0.293 29.544 29.762 0.125 0.000 1.388 96 H HN 0.251 nan 8.280 nan 0.000 0.538 97 K N 0.275 120.412 120.400 -0.439 0.000 2.280 97 K HA -0.096 4.222 4.320 -0.004 0.000 0.202 97 K C 1.597 178.094 176.600 -0.173 0.000 1.047 97 K CA 1.114 57.224 56.287 -0.295 0.000 0.942 97 K CB 0.146 32.436 32.500 -0.350 0.000 0.739 97 K HN 0.457 nan 8.250 nan 0.000 0.457 98 Q N -0.340 119.325 119.800 -0.225 0.000 2.444 98 Q HA 0.075 4.413 4.340 -0.004 0.000 0.206 98 Q C -0.130 175.422 176.000 -0.746 0.000 0.948 98 Q CA 0.679 56.187 55.803 -0.493 0.000 0.946 98 Q CB 0.144 28.485 28.738 -0.661 0.000 1.027 98 Q HN 0.182 nan 8.270 nan 0.000 0.513 99 F N -0.755 119.183 119.950 -0.021 0.000 2.593 99 F HA 0.389 4.915 4.527 -0.003 0.000 0.320 99 F C 1.289 177.104 175.800 0.024 0.000 1.060 99 F CA -0.934 57.068 58.000 0.003 0.000 0.940 99 F CB 1.705 40.711 39.000 0.008 0.000 1.268 99 F HN -0.379 nan 8.300 nan 0.000 0.475 100 K N -0.414 120.115 120.400 0.214 0.000 2.306 100 K HA 0.086 4.404 4.320 -0.004 0.000 0.200 100 K C 0.264 176.936 176.600 0.121 0.000 1.083 100 K CA 0.206 56.570 56.287 0.127 0.000 0.959 100 K CB 0.444 32.994 32.500 0.082 0.000 0.994 100 K HN 0.460 nan 8.250 nan 0.000 0.492 101 E N 1.835 122.109 120.200 0.123 0.000 2.283 101 E HA 0.030 4.378 4.350 -0.004 0.000 0.278 101 E C 0.660 177.307 176.600 0.079 0.000 1.027 101 E CA 0.045 56.496 56.400 0.085 0.000 0.843 101 E CB 1.600 31.338 29.700 0.064 0.000 1.062 101 E HN 0.138 nan 8.360 nan 0.000 0.401 102 S N 2.875 118.616 115.700 0.070 0.000 2.368 102 S HA -0.187 4.280 4.470 -0.004 0.000 0.225 102 S C 1.959 176.589 174.600 0.050 0.000 1.030 102 S CA 1.359 59.600 58.200 0.068 0.000 0.999 102 S CB -0.541 62.699 63.200 0.067 0.000 0.844 102 S HN 0.671 nan 8.310 nan 0.000 0.459 103 c N 1.640 120.261 118.600 0.036 0.000 2.446 103 c HA 0.074 4.641 4.570 -0.004 0.000 0.277 103 c C 2.880 176.959 174.090 -0.018 0.000 1.275 103 c CA 1.017 57.353 56.329 0.012 0.000 1.727 103 c CB -1.360 41.150 42.510 0.000 0.000 2.010 103 c HN 0.774 nan 8.230 nan 0.000 0.486 104 E N 1.105 121.280 120.200 -0.043 0.000 2.058 104 E HA -0.184 4.164 4.350 -0.004 0.000 0.194 104 E C 2.301 178.777 176.600 -0.206 0.000 0.997 104 E CA 1.464 57.783 56.400 -0.134 0.000 0.801 104 E CB -0.223 29.415 29.700 -0.104 0.000 0.746 104 E HN 0.475 nan 8.360 nan 0.000 0.450 105 R N -0.334 120.134 120.500 -0.053 0.000 2.096 105 R HA -0.154 4.183 4.340 -0.004 0.000 0.240 105 R C 2.423 178.679 176.300 -0.073 0.000 1.139 105 R CA 1.771 57.881 56.100 0.016 0.000 0.952 105 R CB -0.597 29.789 30.300 0.143 0.000 0.854 105 R HN 0.153 nan 8.270 nan 0.000 0.436 106 V N -0.048 119.837 119.914 -0.049 0.000 2.323 106 V HA -0.258 3.860 4.120 -0.004 0.000 0.244 106 V C 1.973 177.947 176.094 -0.199 0.000 1.041 106 V CA 1.744 63.996 62.300 -0.080 0.000 1.025 106 V CB -0.723 31.115 31.823 0.025 0.000 0.656 106 V HN 0.307 nan 8.190 nan 0.000 0.451 107 Y N 1.160 121.310 120.300 -0.249 0.000 2.114 107 Y HA -0.287 4.260 4.550 -0.004 0.000 0.282 107 Y C 2.711 178.369 175.900 -0.404 0.000 1.165 107 Y CA 2.028 59.951 58.100 -0.294 0.000 1.148 107 Y CB -0.211 38.099 38.460 -0.249 0.000 0.972 107 Y HN 0.205 nan 8.280 nan 0.000 0.504 108 Q N -0.537 118.994 119.800 -0.448 0.000 2.167 108 Q HA -0.128 4.210 4.340 -0.004 0.000 0.202 108 Q C 2.194 177.827 176.000 -0.613 0.000 0.970 108 Q CA 1.892 57.352 55.803 -0.570 0.000 0.855 108 Q CB -0.640 27.646 28.738 -0.754 0.000 0.911 108 Q HN 0.527 nan 8.270 nan 0.000 0.438 109 T N 1.244 115.428 114.554 -0.616 0.000 2.777 109 T HA -0.078 4.270 4.350 -0.004 0.000 0.266 109 T C 1.896 175.786 174.700 -1.351 0.000 1.040 109 T CA 1.383 62.962 62.100 -0.868 0.000 1.141 109 T CB -0.193 68.189 68.868 -0.810 0.000 0.868 109 T HN 0.396 nan 8.240 nan 0.000 0.444 110 A N 1.555 123.684 122.820 -1.152 0.000 1.930 110 A HA -0.079 4.239 4.320 -0.004 0.000 0.217 110 A C 2.229 178.943 177.584 -1.450 0.000 1.175 110 A CA 1.794 53.138 52.037 -1.155 0.000 0.627 110 A CB -0.520 17.780 19.000 -1.167 0.000 0.815 110 A HN 0.463 nan 8.150 nan 0.000 0.443 111 K N -0.536 118.966 120.400 -1.496 0.000 2.032 111 K HA -0.216 4.102 4.320 -0.004 0.000 0.209 111 K C 2.181 178.248 176.600 -0.888 0.000 1.048 111 K CA 1.707 57.182 56.287 -1.354 0.000 0.927 111 K CB -0.581 31.369 32.500 -0.918 0.000 0.712 111 K HN 0.515 nan 8.250 nan 0.000 0.441 112 c N 0.764 118.932 118.600 -0.719 0.000 2.398 112 c HA -0.161 4.407 4.570 -0.004 0.000 0.276 112 c C 2.457 176.283 174.090 -0.440 0.000 1.222 112 c CA 0.736 56.768 56.329 -0.495 0.000 1.746 112 c CB -1.402 40.851 42.510 -0.428 0.000 2.039 112 c HN 0.543 nan 8.230 nan 0.000 0.470 113 F N 2.321 121.891 119.950 -0.635 0.000 2.091 113 F HA -0.145 4.379 4.527 -0.005 0.000 0.299 113 F C 2.953 178.102 175.800 -1.084 0.000 1.103 113 F CA 1.945 59.515 58.000 -0.718 0.000 1.228 113 F CB -1.597 37.021 39.000 -0.636 0.000 0.984 113 F HN 0.440 nan 8.300 nan 0.000 0.477 114 S N -0.439 114.566 115.700 -1.158 0.000 2.402 114 S HA -0.177 4.291 4.470 -0.004 0.000 0.229 114 S C 1.724 176.062 174.600 -0.437 0.000 1.021 114 S CA 1.383 58.975 58.200 -1.013 0.000 0.974 114 S CB -0.628 62.138 63.200 -0.723 0.000 0.800 114 S HN 0.547 nan 8.310 nan 0.000 0.484 115 E N 1.175 121.151 120.200 -0.373 0.000 2.216 115 E HA 0.103 4.451 4.350 -0.004 0.000 0.192 115 E C 1.313 177.823 176.600 -0.150 0.000 0.988 115 E CA 0.531 56.810 56.400 -0.202 0.000 0.834 115 E CB -0.097 29.491 29.700 -0.187 0.000 0.772 115 E HN 0.604 nan 8.360 nan 0.000 0.479 116 N N 0.520 119.114 118.700 -0.176 0.000 2.270 116 N HA 0.111 4.849 4.740 -0.004 0.000 0.198 116 N C -0.347 175.111 175.510 -0.087 0.000 1.117 116 N CA -0.107 52.880 53.050 -0.105 0.000 0.845 116 N CB 0.833 39.273 38.487 -0.078 0.000 0.980 116 N HN -0.040 nan 8.380 nan 0.000 0.486 117 A N 1.793 124.541 122.820 -0.120 0.000 2.451 117 A HA 0.069 4.387 4.320 -0.004 0.000 0.266 117 A C 0.653 178.242 177.584 0.008 0.000 1.119 117 A CA -0.287 51.728 52.037 -0.038 0.000 0.786 117 A CB 0.139 19.145 19.000 0.010 0.000 1.061 117 A HN 0.188 nan 8.150 nan 0.000 0.503 118 D N 1.915 122.326 120.400 0.017 0.000 2.336 118 D HA 0.311 4.948 4.640 -0.004 0.000 0.229 118 D C 0.628 176.950 176.300 0.036 0.000 1.061 118 D CA 0.766 54.778 54.000 0.020 0.000 0.875 118 D CB 0.118 40.923 40.800 0.009 0.000 0.904 118 D HN 0.573 nan 8.370 nan 0.000 0.525 119 G N -1.001 107.836 108.800 0.062 0.000 2.911 119 G HA2 0.337 4.295 3.960 -0.004 0.000 0.299 119 G HA3 0.337 4.295 3.960 -0.004 0.000 0.299 119 G C -1.234 173.738 174.900 0.120 0.000 1.283 119 G CA -0.971 44.172 45.100 0.073 0.000 0.805 119 G HN 0.070 nan 8.290 nan 0.000 0.548 120 Q N -0.205 119.666 119.800 0.119 0.000 2.300 120 Q HA 0.329 4.667 4.340 -0.004 0.000 0.280 120 Q C -1.269 174.873 176.000 0.237 0.000 1.033 120 Q CA 0.304 56.204 55.803 0.162 0.000 0.903 120 Q CB 1.245 30.057 28.738 0.123 0.000 1.195 120 Q HN 0.364 nan 8.270 nan 0.000 0.386 121 F N 3.108 123.138 119.950 0.134 0.000 2.469 121 F HA 0.528 5.053 4.527 -0.003 0.000 0.332 121 F C -0.812 175.143 175.800 0.259 0.000 1.103 121 F CA -0.823 57.286 58.000 0.182 0.000 0.979 121 F CB 1.074 40.177 39.000 0.171 0.000 1.137 121 F HN 0.407 nan 8.300 nan 0.000 0.463 122 M N 6.531 125.896 119.600 -0.393 0.000 2.204 122 M HA 0.183 4.660 4.480 -0.004 0.000 0.293 122 M C -1.485 174.682 176.300 -0.222 0.000 0.994 122 M CA -0.430 54.793 55.300 -0.129 0.000 0.925 122 M CB 2.163 34.780 32.600 0.029 0.000 1.577 122 M HN 0.627 nan 8.290 nan 0.000 0.439 123 W N 5.177 126.405 121.300 -0.121 0.000 2.469 123 W HA 0.454 5.111 4.660 -0.006 0.000 0.320 123 W C -2.764 173.776 176.519 0.034 0.000 1.086 123 W CA -1.522 55.835 57.345 0.020 0.000 1.211 123 W CB 1.678 31.324 29.460 0.310 0.000 1.298 123 W HN 0.360 nan 8.180 nan 0.000 0.525 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P CA 0.000 62.951 63.100 -0.249 0.000 0.800 124 P CB 0.000 31.448 31.700 -0.420 0.000 0.726