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 3kp3_1_B DATA FIRST_RESID 5 DATA SEQUENCE IEDHISFLEK FINDVNTLTA KLLKDLQTEY GISAEQSHVL NMLSIEALTV DATA SEQUENCE GQITEKQGVN KAAVSRRVKK LLNAELVKLE XXXXXXXXXX KIIKLSNKGK DATA SEQUENCE KYIKERKAIM SHIASDMTSD FDSKEIEKVR QVLEIIDYRI QSYTSKL 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.131 176.117 0.023 0.000 1.063 5 I CA 0.000 61.292 61.300 -0.012 0.000 1.566 5 I CB 0.000 38.002 38.000 0.004 0.000 1.214 6 E N 1.617 121.767 120.200 -0.084 0.000 2.655 6 E HA 0.002 4.346 4.350 -0.010 0.000 0.212 6 E C 0.317 176.906 176.600 -0.018 0.000 0.927 6 E CA 0.615 57.010 56.400 -0.008 0.000 1.406 6 E CB 0.407 30.104 29.700 -0.006 0.000 1.385 6 E HN 0.529 nan 8.360 nan 0.000 0.748 7 D N -0.354 119.977 120.400 -0.115 0.000 2.324 7 D HA -0.049 4.585 4.640 -0.010 0.000 0.235 7 D C 0.998 177.315 176.300 0.027 0.000 1.095 7 D CA 0.499 54.470 54.000 -0.048 0.000 0.871 7 D CB -0.180 40.571 40.800 -0.081 0.000 0.906 7 D HN 0.304 nan 8.370 nan 0.000 0.522 8 H N -0.529 118.589 119.070 0.080 0.000 2.431 8 H HA 0.174 4.724 4.556 -0.010 0.000 0.295 8 H C 1.580 176.999 175.328 0.150 0.000 1.038 8 H CA 0.186 56.303 56.048 0.115 0.000 1.360 8 H CB 0.473 30.264 29.762 0.048 0.000 1.433 8 H HN 0.046 nan 8.280 nan 0.000 0.536 9 I N 0.528 121.227 120.570 0.215 0.000 2.439 9 I HA -0.166 3.998 4.170 -0.010 0.000 0.251 9 I C 1.860 178.042 176.117 0.108 0.000 1.139 9 I CA 1.124 62.501 61.300 0.129 0.000 1.438 9 I CB -0.484 37.563 38.000 0.080 0.000 1.085 9 I HN 0.182 nan 8.210 nan 0.000 0.427 10 S N 0.598 116.368 115.700 0.117 0.000 2.406 10 S HA -0.093 4.371 4.470 -0.010 0.000 0.224 10 S C 1.838 176.521 174.600 0.139 0.000 1.030 10 S CA 0.489 58.747 58.200 0.097 0.000 0.958 10 S CB -0.429 62.817 63.200 0.077 0.000 0.811 10 S HN 0.399 nan 8.310 nan 0.000 0.489 11 F N 2.615 122.602 119.950 0.061 0.000 2.113 11 F HA -0.012 4.511 4.527 -0.008 0.000 0.297 11 F C 1.813 177.694 175.800 0.135 0.000 1.103 11 F CA 0.766 58.817 58.000 0.085 0.000 1.248 11 F CB -0.643 38.401 39.000 0.073 0.000 0.999 11 F HN 0.044 nan 8.300 nan 0.000 0.475 12 L N 1.045 122.292 121.223 0.039 0.000 1.997 12 L HA -0.273 4.061 4.340 -0.010 0.000 0.216 12 L C 2.378 179.230 176.870 -0.029 0.000 1.074 12 L CA 2.215 57.049 54.840 -0.011 0.000 0.763 12 L CB -1.110 41.004 42.059 0.091 0.000 0.890 12 L HN 0.243 nan 8.230 nan 0.000 0.434 13 E N -0.846 119.348 120.200 -0.011 0.000 2.013 13 E HA -0.325 4.019 4.350 -0.010 0.000 0.202 13 E C 2.178 178.735 176.600 -0.071 0.000 1.018 13 E CA 1.878 58.263 56.400 -0.026 0.000 0.834 13 E CB -0.257 29.439 29.700 -0.005 0.000 0.770 13 E HN 0.358 nan 8.360 nan 0.000 0.459 14 K N 0.253 120.610 120.400 -0.071 0.000 2.032 14 K HA -0.281 4.033 4.320 -0.010 0.000 0.218 14 K C 2.082 178.587 176.600 -0.157 0.000 1.054 14 K CA 2.010 58.245 56.287 -0.087 0.000 0.941 14 K CB -0.428 32.048 32.500 -0.040 0.000 0.720 14 K HN 0.102 nan 8.250 nan 0.000 0.449 15 F N 1.433 121.105 119.950 -0.464 0.000 2.091 15 F HA -0.193 4.330 4.527 -0.007 0.000 0.299 15 F C 1.852 177.502 175.800 -0.251 0.000 1.103 15 F CA 1.665 59.375 58.000 -0.484 0.000 1.228 15 F CB -0.221 38.252 39.000 -0.878 0.000 0.984 15 F HN 0.068 nan 8.300 nan 0.000 0.477 16 I N 0.183 120.571 120.570 -0.303 0.000 2.252 16 I HA -0.338 3.826 4.170 -0.010 0.000 0.245 16 I C 2.138 178.093 176.117 -0.270 0.000 1.102 16 I CA 1.074 62.190 61.300 -0.306 0.000 1.385 16 I CB -0.663 37.268 38.000 -0.116 0.000 1.064 16 I HN 0.188 nan 8.210 nan 0.000 0.414 17 N N 1.326 119.913 118.700 -0.188 0.000 2.005 17 N HA -0.231 4.503 4.740 -0.010 0.000 0.199 17 N C 1.423 176.828 175.510 -0.175 0.000 1.054 17 N CA 1.844 54.808 53.050 -0.143 0.000 0.864 17 N CB -0.833 37.596 38.487 -0.097 0.000 1.063 17 N HN 0.302 nan 8.380 nan 0.000 0.428 18 D N 0.660 120.944 120.400 -0.192 0.000 2.170 18 D HA -0.132 4.502 4.640 -0.010 0.000 0.193 18 D C 2.108 178.271 176.300 -0.228 0.000 1.004 18 D CA 0.840 54.730 54.000 -0.183 0.000 0.860 18 D CB -0.518 40.183 40.800 -0.165 0.000 0.931 18 D HN 0.077 nan 8.370 nan 0.000 0.448 19 V N 1.365 121.062 119.914 -0.362 0.000 2.295 19 V HA -0.251 3.863 4.120 -0.010 0.000 0.246 19 V C 2.079 178.044 176.094 -0.214 0.000 1.049 19 V CA 1.741 63.844 62.300 -0.330 0.000 1.024 19 V CB -0.662 30.889 31.823 -0.454 0.000 0.648 19 V HN 0.221 nan 8.190 nan 0.000 0.447 20 N N -0.051 118.526 118.700 -0.204 0.000 2.025 20 N HA -0.198 4.536 4.740 -0.010 0.000 0.194 20 N C 1.843 177.282 175.510 -0.118 0.000 1.044 20 N CA 1.961 54.918 53.050 -0.155 0.000 0.851 20 N CB -0.340 38.061 38.487 -0.142 0.000 1.036 20 N HN 0.467 nan 8.380 nan 0.000 0.422 21 T N 1.914 116.403 114.554 -0.109 0.000 2.624 21 T HA -0.195 4.149 4.350 -0.010 0.000 0.268 21 T C 1.959 176.617 174.700 -0.070 0.000 1.041 21 T CA 1.164 63.217 62.100 -0.078 0.000 1.159 21 T CB -0.521 68.305 68.868 -0.071 0.000 0.863 21 T HN 0.163 nan 8.240 nan 0.000 0.434 22 L N 0.729 121.903 121.223 -0.082 0.000 2.083 22 L HA -0.064 4.270 4.340 -0.010 0.000 0.209 22 L C 2.473 179.306 176.870 -0.061 0.000 1.083 22 L CA 1.776 56.577 54.840 -0.066 0.000 0.752 22 L CB -0.997 41.018 42.059 -0.073 0.000 0.899 22 L HN 0.190 nan 8.230 nan 0.000 0.433 23 T N -0.167 114.340 114.554 -0.078 0.000 2.777 23 T HA -0.095 4.249 4.350 -0.010 0.000 0.266 23 T C 1.934 176.602 174.700 -0.052 0.000 1.040 23 T CA 1.204 63.262 62.100 -0.070 0.000 1.141 23 T CB -0.495 68.318 68.868 -0.092 0.000 0.868 23 T HN 0.541 nan 8.240 nan 0.000 0.444 24 A N 2.029 124.817 122.820 -0.053 0.000 1.859 24 A HA -0.206 4.107 4.320 -0.010 0.000 0.217 24 A C 2.257 179.831 177.584 -0.017 0.000 1.198 24 A CA 1.919 53.937 52.037 -0.032 0.000 0.629 24 A CB -0.583 18.396 19.000 -0.036 0.000 0.830 24 A HN 0.445 nan 8.150 nan 0.000 0.446 25 K N -0.669 119.718 120.400 -0.022 0.000 2.063 25 K HA -0.086 4.228 4.320 -0.010 0.000 0.208 25 K C 1.937 178.533 176.600 -0.007 0.000 1.048 25 K CA 1.483 57.763 56.287 -0.012 0.000 0.928 25 K CB -0.399 32.091 32.500 -0.016 0.000 0.713 25 K HN 0.483 nan 8.250 nan 0.000 0.442 26 L N 0.539 121.753 121.223 -0.015 0.000 2.083 26 L HA -0.157 4.177 4.340 -0.010 0.000 0.209 26 L C 1.700 178.565 176.870 -0.007 0.000 1.083 26 L CA 1.015 55.848 54.840 -0.012 0.000 0.752 26 L CB -0.143 41.903 42.059 -0.022 0.000 0.899 26 L HN 0.167 nan 8.230 nan 0.000 0.433 27 L N -0.526 120.692 121.223 -0.009 0.000 2.728 27 L HA 0.028 4.362 4.340 -0.010 0.000 0.235 27 L C 1.856 178.750 176.870 0.041 0.000 1.197 27 L CA -0.282 54.559 54.840 0.003 0.000 0.992 27 L CB -0.107 41.945 42.059 -0.013 0.000 1.263 27 L HN 0.069 nan 8.230 nan 0.000 0.484 28 K N 0.967 121.386 120.400 0.033 0.000 2.002 28 K HA -0.171 4.143 4.320 -0.010 0.000 0.209 28 K C 1.535 178.172 176.600 0.063 0.000 1.048 28 K CA 1.836 58.148 56.287 0.042 0.000 0.930 28 K CB 0.033 32.549 32.500 0.027 0.000 0.714 28 K HN 0.211 nan 8.250 nan 0.000 0.438 29 D N 0.080 120.517 120.400 0.062 0.000 2.123 29 D HA -0.134 4.500 4.640 -0.010 0.000 0.200 29 D C 1.872 178.250 176.300 0.130 0.000 0.976 29 D CA 0.808 54.855 54.000 0.078 0.000 0.831 29 D CB -0.321 40.514 40.800 0.059 0.000 0.974 29 D HN 0.129 nan 8.370 nan 0.000 0.469 30 L N 1.054 122.361 121.223 0.139 0.000 2.189 30 L HA -0.211 4.123 4.340 -0.010 0.000 0.214 30 L C 2.077 179.173 176.870 0.377 0.000 1.097 30 L CA 1.672 56.651 54.840 0.231 0.000 0.764 30 L CB -0.341 41.775 42.059 0.094 0.000 0.900 30 L HN -0.025 nan 8.230 nan 0.000 0.436 31 Q N -1.941 118.019 119.800 0.265 0.000 2.089 31 Q HA -0.100 4.234 4.340 -0.010 0.000 0.195 31 Q C 2.001 178.110 176.000 0.182 0.000 0.963 31 Q CA 1.781 57.717 55.803 0.221 0.000 0.834 31 Q CB -0.167 28.655 28.738 0.140 0.000 0.906 31 Q HN 0.445 nan 8.270 nan 0.000 0.452 32 T N 1.119 115.754 114.554 0.136 0.000 2.699 32 T HA -0.229 4.115 4.350 -0.010 0.000 0.268 32 T C 1.550 176.313 174.700 0.105 0.000 1.036 32 T CA 1.617 63.774 62.100 0.094 0.000 1.147 32 T CB -0.221 68.688 68.868 0.067 0.000 0.862 32 T HN 0.303 nan 8.240 nan 0.000 0.446 33 E N -0.294 119.996 120.200 0.150 0.000 2.160 33 E HA -0.132 4.212 4.350 -0.010 0.000 0.195 33 E C 1.087 177.705 176.600 0.029 0.000 0.991 33 E CA 1.083 57.539 56.400 0.093 0.000 0.810 33 E CB -0.047 29.733 29.700 0.135 0.000 0.742 33 E HN 0.626 nan 8.360 nan 0.000 0.466 34 Y N -1.141 119.172 120.300 0.021 0.000 2.457 34 Y HA 0.281 4.825 4.550 -0.010 0.000 0.263 34 Y C 1.269 177.141 175.900 -0.047 0.000 1.164 34 Y CA 0.326 58.411 58.100 -0.024 0.000 1.274 34 Y CB 0.924 39.334 38.460 -0.084 0.000 1.097 34 Y HN 0.079 nan 8.280 nan 0.000 0.523 35 G N 1.845 110.709 108.800 0.106 0.000 2.249 35 G HA2 -0.308 3.646 3.960 -0.010 0.000 0.273 35 G HA3 -0.308 3.646 3.960 -0.010 0.000 0.273 35 G C 0.279 175.196 174.900 0.028 0.000 1.036 35 G CA 0.677 45.806 45.100 0.049 0.000 0.824 35 G HN 0.541 nan 8.290 nan 0.000 0.504 36 I N -2.266 118.318 120.570 0.023 0.000 2.947 36 I HA 0.886 5.050 4.170 -0.010 0.000 0.314 36 I C 0.634 176.747 176.117 -0.006 0.000 1.028 36 I CA -0.528 60.757 61.300 -0.026 0.000 1.077 36 I CB 1.942 39.867 38.000 -0.125 0.000 1.274 36 I HN 0.287 nan 8.210 nan 0.000 0.485 37 S N 2.482 118.175 115.700 -0.011 0.000 2.719 37 S HA 0.636 5.100 4.470 -0.010 0.000 0.285 37 S C 1.025 175.635 174.600 0.016 0.000 1.137 37 S CA -0.185 58.019 58.200 0.006 0.000 1.012 37 S CB 1.373 64.577 63.200 0.005 0.000 1.134 37 S HN 0.942 nan 8.310 nan 0.000 0.544 38 A N 0.177 123.013 122.820 0.025 0.000 1.929 38 A HA 0.066 4.380 4.320 -0.010 0.000 0.216 38 A C 1.958 179.576 177.584 0.056 0.000 1.176 38 A CA 1.401 53.459 52.037 0.035 0.000 0.628 38 A CB -1.067 17.944 19.000 0.019 0.000 0.816 38 A HN 0.835 nan 8.150 nan 0.000 0.444 39 E N -0.111 120.120 120.200 0.051 0.000 2.076 39 E HA -0.088 4.256 4.350 -0.010 0.000 0.190 39 E C 2.209 178.843 176.600 0.057 0.000 0.979 39 E CA 1.038 57.485 56.400 0.078 0.000 0.807 39 E CB -0.247 29.484 29.700 0.051 0.000 0.761 39 E HN 0.692 nan 8.360 nan 0.000 0.454 40 Q N -0.005 119.804 119.800 0.015 0.000 2.135 40 Q HA -0.194 4.140 4.340 -0.010 0.000 0.204 40 Q C 2.247 178.230 176.000 -0.028 0.000 0.981 40 Q CA 1.544 57.334 55.803 -0.021 0.000 0.856 40 Q CB -0.246 28.465 28.738 -0.045 0.000 0.902 40 Q HN 0.181 nan 8.270 nan 0.000 0.425 41 S N -0.094 115.610 115.700 0.006 0.000 2.348 41 S HA -0.245 4.219 4.470 -0.010 0.000 0.221 41 S C 1.783 176.483 174.600 0.166 0.000 1.033 41 S CA 1.343 59.583 58.200 0.067 0.000 1.010 41 S CB -0.329 62.951 63.200 0.134 0.000 0.891 41 S HN 0.550 nan 8.310 nan 0.000 0.442 42 H N 0.116 119.205 119.070 0.031 0.000 2.253 42 H HA -0.096 4.454 4.556 -0.010 0.000 0.296 42 H C 2.163 177.502 175.328 0.019 0.000 1.067 42 H CA 1.960 58.023 56.048 0.025 0.000 1.245 42 H CB -0.432 29.336 29.762 0.010 0.000 1.364 42 H HN 0.283 nan 8.280 nan 0.000 0.494 43 V N 1.404 121.297 119.914 -0.035 0.000 2.311 43 V HA -0.360 3.754 4.120 -0.010 0.000 0.259 43 V C 2.833 178.895 176.094 -0.054 0.000 1.086 43 V CA 2.138 64.363 62.300 -0.125 0.000 1.078 43 V CB -0.796 30.985 31.823 -0.070 0.000 0.668 43 V HN 0.442 nan 8.190 nan 0.000 0.452 44 L N -0.022 121.204 121.223 0.005 0.000 2.017 44 L HA -0.226 4.108 4.340 -0.010 0.000 0.208 44 L C 2.426 179.344 176.870 0.080 0.000 1.073 44 L CA 2.444 57.302 54.840 0.029 0.000 0.745 44 L CB -0.419 41.646 42.059 0.010 0.000 0.894 44 L HN 0.540 nan 8.230 nan 0.000 0.432 45 N N -0.087 118.698 118.700 0.140 0.000 2.244 45 N HA -0.259 4.475 4.740 -0.010 0.000 0.183 45 N C 1.822 177.397 175.510 0.109 0.000 1.016 45 N CA 1.362 54.502 53.050 0.151 0.000 0.866 45 N CB -0.172 38.443 38.487 0.214 0.000 0.980 45 N HN 0.306 nan 8.380 nan 0.000 0.430 46 M N -0.529 119.090 119.600 0.033 0.000 2.562 46 M HA 0.090 4.564 4.480 -0.010 0.000 0.257 46 M C 0.552 176.818 176.300 -0.057 0.000 1.099 46 M CA 0.948 56.188 55.300 -0.099 0.000 1.099 46 M CB 0.178 32.507 32.600 -0.453 0.000 1.427 46 M HN 0.195 nan 8.290 nan 0.000 0.489 47 L N -1.123 120.084 121.223 -0.025 0.000 2.616 47 L HA 0.117 4.451 4.340 -0.010 0.000 0.229 47 L C 2.107 178.982 176.870 0.007 0.000 1.110 47 L CA -0.039 54.792 54.840 -0.015 0.000 0.884 47 L CB 0.077 42.126 42.059 -0.016 0.000 1.115 47 L HN 0.225 nan 8.230 nan 0.000 0.481 48 S N 0.104 115.817 115.700 0.022 0.000 2.522 48 S HA -0.011 4.453 4.470 -0.010 0.000 0.227 48 S C 1.813 176.425 174.600 0.021 0.000 0.986 48 S CA 0.538 58.754 58.200 0.026 0.000 0.929 48 S CB 0.101 63.322 63.200 0.035 0.000 0.769 48 S HN 0.244 nan 8.310 nan 0.000 0.529 49 I N 1.175 121.755 120.570 0.017 0.000 2.429 49 I HA 0.199 4.363 4.170 -0.010 0.000 0.247 49 I C 0.732 176.855 176.117 0.010 0.000 1.099 49 I CA 0.721 62.031 61.300 0.016 0.000 1.422 49 I CB -1.135 36.875 38.000 0.017 0.000 1.112 49 I HN 0.485 nan 8.210 nan 0.000 0.430 50 E N 0.402 120.604 120.200 0.003 0.000 2.401 50 E HA 0.617 4.961 4.350 -0.010 0.000 0.280 50 E C -1.236 175.360 176.600 -0.005 0.000 1.039 50 E CA -0.936 55.465 56.400 0.001 0.000 0.814 50 E CB 1.709 31.409 29.700 0.000 0.000 1.275 50 E HN -0.005 nan 8.360 nan 0.000 0.448 51 A N 2.775 125.593 122.820 -0.004 0.000 2.444 51 A HA 0.441 4.755 4.320 -0.010 0.000 0.273 51 A C -0.329 177.248 177.584 -0.011 0.000 1.136 51 A CA -0.133 51.900 52.037 -0.007 0.000 0.799 51 A CB -0.206 18.792 19.000 -0.003 0.000 1.081 51 A HN 0.518 nan 8.150 nan 0.000 0.509 52 L N 1.736 122.949 121.223 -0.016 0.000 2.299 52 L HA 0.636 4.970 4.340 -0.010 0.000 0.268 52 L C 0.293 177.152 176.870 -0.018 0.000 1.012 52 L CA -0.736 54.092 54.840 -0.020 0.000 0.816 52 L CB 2.265 44.306 42.059 -0.030 0.000 1.355 52 L HN 0.649 nan 8.230 nan 0.000 0.457 53 T N -0.966 113.577 114.554 -0.019 0.000 2.908 53 T HA 0.215 4.559 4.350 -0.010 0.000 0.290 53 T C 1.097 175.786 174.700 -0.019 0.000 1.034 53 T CA -0.631 61.459 62.100 -0.016 0.000 1.010 53 T CB 2.237 71.098 68.868 -0.013 0.000 1.068 53 T HN 0.255 nan 8.240 nan 0.000 0.481 54 V N 1.920 121.823 119.914 -0.018 0.000 2.439 54 V HA -0.194 3.920 4.120 -0.010 0.000 0.253 54 V C 2.565 178.649 176.094 -0.017 0.000 1.074 54 V CA 2.633 64.922 62.300 -0.019 0.000 1.076 54 V CB -1.166 30.648 31.823 -0.015 0.000 0.664 54 V HN 1.114 nan 8.190 nan 0.000 0.461 55 G N -1.346 107.445 108.800 -0.014 0.000 2.414 55 G HA2 -0.237 3.717 3.960 -0.010 0.000 0.215 55 G HA3 -0.237 3.717 3.960 -0.010 0.000 0.215 55 G C 1.452 176.343 174.900 -0.015 0.000 1.188 55 G CA 0.681 45.773 45.100 -0.013 0.000 0.783 55 G HN 0.530 nan 8.290 nan 0.000 0.537 56 Q N -0.151 119.639 119.800 -0.017 0.000 2.152 56 Q HA -0.091 4.243 4.340 -0.010 0.000 0.206 56 Q C 2.588 178.572 176.000 -0.025 0.000 0.985 56 Q CA 1.260 57.052 55.803 -0.019 0.000 0.863 56 Q CB -0.243 28.483 28.738 -0.019 0.000 0.904 56 Q HN 0.581 nan 8.270 nan 0.000 0.422 57 I N -0.196 120.355 120.570 -0.032 0.000 2.286 57 I HA -0.193 3.971 4.170 -0.010 0.000 0.245 57 I C 2.175 178.270 176.117 -0.036 0.000 1.104 57 I CA 1.019 62.291 61.300 -0.046 0.000 1.397 57 I CB -0.454 37.514 38.000 -0.053 0.000 1.072 57 I HN 0.126 nan 8.210 nan 0.000 0.417 58 T N 0.173 114.713 114.554 -0.024 0.000 2.720 58 T HA -0.218 4.126 4.350 -0.010 0.000 0.268 58 T C 1.812 176.506 174.700 -0.010 0.000 1.037 58 T CA 1.534 63.624 62.100 -0.015 0.000 1.144 58 T CB -0.210 68.651 68.868 -0.011 0.000 0.864 58 T HN 0.377 nan 8.240 nan 0.000 0.444 59 E N 0.532 120.727 120.200 -0.010 0.000 2.017 59 E HA -0.151 4.193 4.350 -0.010 0.000 0.193 59 E C 2.252 178.851 176.600 -0.002 0.000 0.997 59 E CA 1.097 57.495 56.400 -0.004 0.000 0.804 59 E CB -0.017 29.681 29.700 -0.005 0.000 0.757 59 E HN 0.124 nan 8.360 nan 0.000 0.448 60 K N 0.369 120.763 120.400 -0.010 0.000 2.281 60 K HA -0.168 4.146 4.320 -0.010 0.000 0.203 60 K C 1.818 178.416 176.600 -0.004 0.000 1.046 60 K CA 1.276 57.557 56.287 -0.009 0.000 0.938 60 K CB 0.043 32.526 32.500 -0.028 0.000 0.737 60 K HN 0.074 nan 8.250 nan 0.000 0.458 61 Q N -1.567 118.228 119.800 -0.008 0.000 2.317 61 Q HA 0.157 4.491 4.340 -0.010 0.000 0.220 61 Q C -0.243 175.769 176.000 0.019 0.000 0.873 61 Q CA 0.358 56.166 55.803 0.008 0.000 0.936 61 Q CB 0.930 29.661 28.738 -0.012 0.000 1.105 61 Q HN 0.339 nan 8.270 nan 0.000 0.520 62 G N 1.191 109.997 108.800 0.012 0.000 2.342 62 G HA2 -0.178 3.776 3.960 -0.010 0.000 0.267 62 G HA3 -0.178 3.776 3.960 -0.010 0.000 0.267 62 G C -0.235 174.672 174.900 0.013 0.000 0.922 62 G CA 0.560 45.667 45.100 0.013 0.000 1.342 62 G HN 0.397 nan 8.290 nan 0.000 0.430 63 V N -1.809 118.110 119.914 0.008 0.000 3.153 63 V HA 0.683 4.797 4.120 -0.010 0.000 0.306 63 V C 0.099 176.195 176.094 0.004 0.000 1.550 63 V CA -1.190 61.114 62.300 0.007 0.000 1.027 63 V CB 1.355 33.184 31.823 0.010 0.000 1.071 63 V HN 0.578 nan 8.190 nan 0.000 0.475 64 N N 1.249 119.951 118.700 0.003 0.000 2.442 64 N HA 0.225 4.959 4.740 -0.010 0.000 0.265 64 N C 0.794 176.303 175.510 -0.001 0.000 1.138 64 N CA 0.005 53.056 53.050 0.001 0.000 0.956 64 N CB 1.020 39.508 38.487 0.001 0.000 1.067 64 N HN 0.746 nan 8.380 nan 0.000 0.474 65 K N 2.959 123.358 120.400 -0.002 0.000 2.127 65 K HA -0.233 4.081 4.320 -0.010 0.000 0.208 65 K C 1.324 177.921 176.600 -0.005 0.000 1.047 65 K CA 1.518 57.802 56.287 -0.005 0.000 0.927 65 K CB -0.323 32.174 32.500 -0.004 0.000 0.716 65 K HN 0.713 nan 8.250 nan 0.000 0.450 66 A N 0.900 123.718 122.820 -0.003 0.000 1.883 66 A HA -0.164 4.150 4.320 -0.010 0.000 0.217 66 A C 2.367 179.949 177.584 -0.004 0.000 1.186 66 A CA 2.279 54.313 52.037 -0.003 0.000 0.624 66 A CB -0.685 18.313 19.000 -0.002 0.000 0.822 66 A HN 0.411 nan 8.150 nan 0.000 0.444 67 A N -0.636 122.182 122.820 -0.003 0.000 1.877 67 A HA -0.038 4.276 4.320 -0.010 0.000 0.216 67 A C 2.195 179.776 177.584 -0.005 0.000 1.186 67 A CA 1.859 53.895 52.037 -0.002 0.000 0.620 67 A CB -1.067 17.933 19.000 0.000 0.000 0.822 67 A HN 0.477 nan 8.150 nan 0.000 0.443 68 V N 0.197 120.107 119.914 -0.007 0.000 2.568 68 V HA -0.224 3.890 4.120 -0.010 0.000 0.253 68 V C 2.721 178.808 176.094 -0.013 0.000 1.072 68 V CA 2.166 64.459 62.300 -0.012 0.000 1.084 68 V CB -0.765 31.049 31.823 -0.015 0.000 0.676 68 V HN 0.567 nan 8.190 nan 0.000 0.469 69 S N 0.346 116.040 115.700 -0.010 0.000 2.345 69 S HA -0.183 4.281 4.470 -0.010 0.000 0.220 69 S C 2.052 176.646 174.600 -0.010 0.000 1.031 69 S CA 1.761 59.955 58.200 -0.010 0.000 0.996 69 S CB -0.245 62.950 63.200 -0.008 0.000 0.882 69 S HN 0.705 nan 8.310 nan 0.000 0.445 70 R N 1.365 121.860 120.500 -0.009 0.000 2.062 70 R HA 0.113 4.447 4.340 -0.010 0.000 0.231 70 R C 2.291 178.585 176.300 -0.011 0.000 1.136 70 R CA 0.747 56.842 56.100 -0.009 0.000 0.948 70 R CB -0.473 29.823 30.300 -0.006 0.000 0.845 70 R HN 0.192 nan 8.270 nan 0.000 0.430 71 R N 1.113 121.606 120.500 -0.011 0.000 2.133 71 R HA -0.132 4.202 4.340 -0.010 0.000 0.247 71 R C 2.334 178.622 176.300 -0.020 0.000 1.151 71 R CA 1.465 57.556 56.100 -0.015 0.000 0.971 71 R CB -0.936 29.356 30.300 -0.013 0.000 0.866 71 R HN 0.179 nan 8.270 nan 0.000 0.447 72 V N 1.352 121.254 119.914 -0.019 0.000 2.244 72 V HA -0.225 3.889 4.120 -0.010 0.000 0.244 72 V C 2.345 178.428 176.094 -0.018 0.000 1.042 72 V CA 1.761 64.048 62.300 -0.021 0.000 1.006 72 V CB -0.368 31.444 31.823 -0.020 0.000 0.641 72 V HN 0.309 nan 8.190 nan 0.000 0.446 73 K N -0.249 120.142 120.400 -0.014 0.000 2.211 73 K HA -0.139 4.175 4.320 -0.010 0.000 0.203 73 K C 2.105 178.697 176.600 -0.012 0.000 1.050 73 K CA 1.033 57.313 56.287 -0.012 0.000 0.945 73 K CB -0.156 32.338 32.500 -0.009 0.000 0.732 73 K HN 0.376 nan 8.250 nan 0.000 0.451 74 K N 0.572 120.964 120.400 -0.014 0.000 2.362 74 K HA -0.055 4.259 4.320 -0.010 0.000 0.200 74 K C 1.664 178.253 176.600 -0.018 0.000 1.046 74 K CA 0.710 56.988 56.287 -0.014 0.000 0.952 74 K CB 0.094 32.585 32.500 -0.015 0.000 0.753 74 K HN 0.156 nan 8.250 nan 0.000 0.466 75 L N 0.218 121.428 121.223 -0.022 0.000 2.416 75 L HA -0.042 4.292 4.340 -0.010 0.000 0.216 75 L C 1.791 178.650 176.870 -0.017 0.000 1.098 75 L CA 0.032 54.855 54.840 -0.028 0.000 0.840 75 L CB -0.069 41.968 42.059 -0.037 0.000 0.981 75 L HN 0.109 nan 8.230 nan 0.000 0.462 76 L N 0.091 121.306 121.223 -0.013 0.000 2.049 76 L HA -0.154 4.180 4.340 -0.010 0.000 0.203 76 L C 2.325 179.192 176.870 -0.005 0.000 1.074 76 L CA 1.619 56.454 54.840 -0.008 0.000 0.749 76 L CB -1.567 40.487 42.059 -0.007 0.000 0.907 76 L HN 0.448 nan 8.230 nan 0.000 0.439 77 N N 0.675 119.371 118.700 -0.006 0.000 2.348 77 N HA -0.160 4.574 4.740 -0.010 0.000 0.185 77 N C 1.246 176.754 175.510 -0.004 0.000 1.019 77 N CA 1.296 54.343 53.050 -0.005 0.000 0.880 77 N CB 0.404 38.888 38.487 -0.006 0.000 0.965 77 N HN 0.297 nan 8.380 nan 0.000 0.437 78 A N 0.234 123.051 122.820 -0.004 0.000 2.387 78 A HA 0.165 4.479 4.320 -0.010 0.000 0.234 78 A C 0.296 177.885 177.584 0.008 0.000 1.253 78 A CA -0.179 51.858 52.037 0.001 0.000 0.894 78 A CB -0.054 18.945 19.000 -0.001 0.000 0.963 78 A HN 0.420 nan 8.150 nan 0.000 0.508 79 E N -0.871 119.332 120.200 0.005 0.000 2.269 79 E HA -0.203 4.141 4.350 -0.010 0.000 0.223 79 E C 0.339 176.950 176.600 0.019 0.000 1.244 79 E CA 0.456 56.863 56.400 0.011 0.000 0.713 79 E CB -1.419 28.289 29.700 0.013 0.000 1.178 79 E HN 0.696 nan 8.360 nan 0.000 0.370 80 L N -0.836 120.392 121.223 0.008 0.000 2.500 80 L HA 0.186 4.520 4.340 -0.010 0.000 0.219 80 L C 0.918 177.787 176.870 -0.001 0.000 1.057 80 L CA 0.355 55.197 54.840 0.004 0.000 0.854 80 L CB 0.737 42.775 42.059 -0.034 0.000 1.078 80 L HN 0.165 nan 8.230 nan 0.000 0.480 81 V N -1.721 118.189 119.914 -0.007 0.000 3.001 81 V HA 0.606 4.720 4.120 -0.010 0.000 0.314 81 V C -0.841 175.252 176.094 -0.002 0.000 1.099 81 V CA -0.728 61.569 62.300 -0.006 0.000 0.989 81 V CB 2.079 33.893 31.823 -0.015 0.000 1.040 81 V HN 0.276 nan 8.190 nan 0.000 0.434 82 K N 2.886 123.285 120.400 -0.001 0.000 2.213 82 K HA 0.785 5.099 4.320 -0.010 0.000 0.254 82 K C -1.302 175.297 176.600 -0.002 0.000 1.062 82 K CA -1.087 55.200 56.287 -0.000 0.000 0.884 82 K CB 1.946 34.448 32.500 0.004 0.000 1.437 82 K HN 0.625 nan 8.250 nan 0.000 0.464 83 L N 0.689 121.911 121.223 -0.001 0.000 2.331 83 L HA 0.378 4.712 4.340 -0.010 0.000 0.268 83 L C 0.655 177.524 176.870 -0.001 0.000 1.015 83 L CA -0.936 53.903 54.840 -0.002 0.000 0.807 83 L CB 1.276 43.334 42.059 -0.002 0.000 1.293 83 L HN 0.907 nan 8.230 nan 0.000 0.451 96 I N 2.459 123.025 120.570 -0.006 0.000 7.007 96 I HA -0.204 3.960 4.170 -0.010 0.000 0.126 96 I C -0.717 175.397 176.117 -0.006 0.000 1.833 96 I CA -0.128 61.169 61.300 -0.006 0.000 2.037 96 I CB -0.355 37.643 38.000 -0.004 0.000 3.580 96 I HN 0.513 nan 8.210 nan 0.000 0.169 97 I N 7.048 127.613 120.570 -0.008 0.000 2.363 97 I HA 0.242 4.406 4.170 -0.010 0.000 0.292 97 I C 0.769 176.881 176.117 -0.008 0.000 1.075 97 I CA 0.159 61.454 61.300 -0.009 0.000 1.333 97 I CB 0.617 38.609 38.000 -0.014 0.000 1.415 97 I HN 0.502 nan 8.210 nan 0.000 0.502 98 K N 6.818 127.216 120.400 -0.004 0.000 2.303 98 K HA 0.795 5.109 4.320 -0.010 0.000 0.233 98 K C -1.002 175.600 176.600 0.002 0.000 1.046 98 K CA -0.978 55.309 56.287 0.000 0.000 0.895 98 K CB 1.617 34.119 32.500 0.003 0.000 1.220 98 K HN 0.310 nan 8.250 nan 0.000 0.470 99 L N 1.641 122.869 121.223 0.008 0.000 2.322 99 L HA 0.315 4.649 4.340 -0.010 0.000 0.279 99 L C 0.167 177.048 176.870 0.018 0.000 1.036 99 L CA -0.943 53.905 54.840 0.013 0.000 0.807 99 L CB 1.833 43.905 42.059 0.022 0.000 1.226 99 L HN 0.914 nan 8.230 nan 0.000 0.433 100 S N 0.622 116.335 115.700 0.021 0.000 2.610 100 S HA 0.203 4.667 4.470 -0.010 0.000 0.273 100 S C 0.674 175.298 174.600 0.040 0.000 1.274 100 S CA -0.714 57.502 58.200 0.026 0.000 1.023 100 S CB 1.258 64.473 63.200 0.024 0.000 0.962 100 S HN 0.618 nan 8.310 nan 0.000 0.523 101 N N 1.731 120.455 118.700 0.040 0.000 2.192 101 N HA -0.111 4.623 4.740 -0.010 0.000 0.188 101 N C 1.523 177.077 175.510 0.074 0.000 1.013 101 N CA 1.420 54.499 53.050 0.049 0.000 0.863 101 N CB -0.231 38.280 38.487 0.040 0.000 0.990 101 N HN 0.596 nan 8.380 nan 0.000 0.430 102 K N -0.116 120.333 120.400 0.082 0.000 2.026 102 K HA -0.018 4.296 4.320 -0.010 0.000 0.208 102 K C 2.119 178.817 176.600 0.162 0.000 1.048 102 K CA 1.291 57.657 56.287 0.132 0.000 0.929 102 K CB -0.664 31.906 32.500 0.118 0.000 0.713 102 K HN 0.298 nan 8.250 nan 0.000 0.439 103 G N 2.099 110.958 108.800 0.099 0.000 2.462 103 G HA2 -0.259 3.695 3.960 -0.010 0.000 0.220 103 G HA3 -0.259 3.695 3.960 -0.010 0.000 0.220 103 G C 1.480 176.446 174.900 0.110 0.000 1.121 103 G CA 0.734 45.878 45.100 0.073 0.000 0.758 103 G HN 0.279 nan 8.290 nan 0.000 0.559 104 K N 0.328 120.783 120.400 0.093 0.000 1.991 104 K HA 0.009 4.323 4.320 -0.010 0.000 0.207 104 K C 2.462 179.114 176.600 0.087 0.000 1.045 104 K CA 0.975 57.308 56.287 0.077 0.000 0.937 104 K CB -0.232 32.301 32.500 0.055 0.000 0.720 104 K HN 0.118 nan 8.250 nan 0.000 0.438 105 K N 0.130 120.597 120.400 0.111 0.000 2.242 105 K HA -0.255 4.059 4.320 -0.010 0.000 0.206 105 K C 2.089 178.761 176.600 0.120 0.000 1.045 105 K CA 1.692 58.053 56.287 0.124 0.000 0.930 105 K CB -0.266 32.342 32.500 0.179 0.000 0.726 105 K HN 0.207 nan 8.250 nan 0.000 0.462 106 Y N 1.270 121.539 120.300 -0.052 0.000 2.130 106 Y HA -0.189 4.355 4.550 -0.010 0.000 0.287 106 Y C 1.866 177.676 175.900 -0.150 0.000 1.124 106 Y CA 1.270 59.213 58.100 -0.261 0.000 1.118 106 Y CB -0.089 38.085 38.460 -0.478 0.000 0.994 106 Y HN -0.103 nan 8.280 nan 0.000 0.497 107 I N 0.778 121.293 120.570 -0.091 0.000 2.423 107 I HA -0.270 3.894 4.170 -0.010 0.000 0.254 107 I C 2.216 178.250 176.117 -0.138 0.000 1.151 107 I CA 1.376 62.589 61.300 -0.144 0.000 1.421 107 I CB -1.141 36.858 38.000 -0.002 0.000 1.079 107 I HN 0.299 nan 8.210 nan 0.000 0.431 108 K N 0.743 121.096 120.400 -0.079 0.000 2.057 108 K HA -0.179 4.135 4.320 -0.010 0.000 0.206 108 K C 1.861 178.413 176.600 -0.081 0.000 1.050 108 K CA 1.075 57.331 56.287 -0.051 0.000 0.935 108 K CB -0.133 32.363 32.500 -0.008 0.000 0.715 108 K HN 0.360 nan 8.250 nan 0.000 0.439 109 E N 0.380 120.512 120.200 -0.115 0.000 2.482 109 E HA -0.086 4.258 4.350 -0.010 0.000 0.196 109 E C 1.888 178.372 176.600 -0.194 0.000 1.047 109 E CA 0.218 56.549 56.400 -0.115 0.000 0.869 109 E CB 0.288 29.950 29.700 -0.063 0.000 0.836 109 E HN 0.117 nan 8.360 nan 0.000 0.520 110 R N 0.071 120.403 120.500 -0.280 0.000 2.075 110 R HA 0.005 4.339 4.340 -0.010 0.000 0.220 110 R C 1.998 178.214 176.300 -0.140 0.000 1.118 110 R CA 0.899 56.832 56.100 -0.278 0.000 0.986 110 R CB 0.176 30.258 30.300 -0.363 0.000 0.884 110 R HN -0.001 nan 8.270 nan 0.000 0.439 111 K N 0.413 120.750 120.400 -0.105 0.000 1.991 111 K HA -0.107 4.207 4.320 -0.010 0.000 0.212 111 K C 2.116 178.696 176.600 -0.035 0.000 1.049 111 K CA 1.554 57.810 56.287 -0.052 0.000 0.932 111 K CB -0.327 32.152 32.500 -0.034 0.000 0.717 111 K HN 0.112 nan 8.250 nan 0.000 0.441 112 A N 1.457 124.253 122.820 -0.039 0.000 1.985 112 A HA -0.254 4.060 4.320 -0.010 0.000 0.223 112 A C 2.136 179.718 177.584 -0.004 0.000 1.189 112 A CA 1.869 53.892 52.037 -0.023 0.000 0.658 112 A CB -0.798 18.182 19.000 -0.034 0.000 0.820 112 A HN 0.275 nan 8.150 nan 0.000 0.464 113 I N -1.737 118.821 120.570 -0.019 0.000 2.385 113 I HA -0.163 4.001 4.170 -0.010 0.000 0.244 113 I C 2.606 178.739 176.117 0.026 0.000 1.089 113 I CA 0.702 62.008 61.300 0.009 0.000 1.410 113 I CB -0.343 37.643 38.000 -0.023 0.000 1.117 113 I HN 0.231 nan 8.210 nan 0.000 0.429 114 M N 0.597 120.191 119.600 -0.011 0.000 2.073 114 M HA -0.212 4.262 4.480 -0.010 0.000 0.258 114 M C 2.543 178.849 176.300 0.011 0.000 1.070 114 M CA 1.859 57.153 55.300 -0.010 0.000 1.103 114 M CB -1.459 31.125 32.600 -0.027 0.000 1.321 114 M HN 0.131 nan 8.290 nan 0.000 0.405 115 S N -0.843 114.871 115.700 0.023 0.000 2.419 115 S HA -0.187 4.277 4.470 -0.010 0.000 0.235 115 S C 1.764 176.403 174.600 0.065 0.000 1.019 115 S CA 1.438 59.660 58.200 0.036 0.000 0.982 115 S CB -0.575 62.646 63.200 0.034 0.000 0.789 115 S HN 0.522 nan 8.310 nan 0.000 0.490 116 H N 1.942 121.000 119.070 -0.020 0.000 2.333 116 H HA 0.011 4.561 4.556 -0.010 0.000 0.302 116 H C 1.914 177.230 175.328 -0.021 0.000 1.075 116 H CA 1.725 57.761 56.048 -0.019 0.000 1.348 116 H CB -0.398 29.353 29.762 -0.019 0.000 1.393 116 H HN 0.473 nan 8.280 nan 0.000 0.509 117 I N -0.645 119.833 120.570 -0.154 0.000 2.617 117 I HA 0.164 4.328 4.170 -0.010 0.000 0.256 117 I C 2.302 178.345 176.117 -0.125 0.000 1.167 117 I CA 1.388 62.569 61.300 -0.198 0.000 1.469 117 I CB -0.814 37.130 38.000 -0.093 0.000 1.098 117 I HN 0.238 nan 8.210 nan 0.000 0.436 118 A N 1.610 124.391 122.820 -0.064 0.000 1.865 118 A HA -0.210 4.104 4.320 -0.010 0.000 0.217 118 A C 2.524 180.080 177.584 -0.047 0.000 1.191 118 A CA 2.621 54.642 52.037 -0.027 0.000 0.623 118 A CB -1.457 17.546 19.000 0.005 0.000 0.826 118 A HN 0.679 nan 8.150 nan 0.000 0.444 119 S N -0.357 115.307 115.700 -0.059 0.000 2.474 119 S HA -0.136 4.328 4.470 -0.010 0.000 0.235 119 S C 1.315 175.836 174.600 -0.133 0.000 0.997 119 S CA 1.225 59.382 58.200 -0.072 0.000 0.949 119 S CB -0.401 62.778 63.200 -0.034 0.000 0.766 119 S HN 0.502 nan 8.310 nan 0.000 0.517 120 D N 2.446 122.745 120.400 -0.168 0.000 2.084 120 D HA -0.019 4.615 4.640 -0.010 0.000 0.194 120 D C 1.771 177.959 176.300 -0.188 0.000 0.990 120 D CA 1.360 55.250 54.000 -0.183 0.000 0.826 120 D CB -0.336 40.337 40.800 -0.211 0.000 0.971 120 D HN 0.506 nan 8.370 nan 0.000 0.453 121 M N 0.011 119.509 119.600 -0.171 0.000 2.659 121 M HA 0.000 4.474 4.480 -0.010 0.000 0.243 121 M C 1.023 177.057 176.300 -0.443 0.000 1.111 121 M CA 0.793 55.977 55.300 -0.193 0.000 1.070 121 M CB 0.004 32.568 32.600 -0.060 0.000 1.525 121 M HN -0.031 nan 8.290 nan 0.000 0.517 122 T N -4.432 109.846 114.554 -0.459 0.000 3.111 122 T HA 0.141 4.485 4.350 -0.010 0.000 0.284 122 T C 1.485 175.866 174.700 -0.530 0.000 0.983 122 T CA 0.214 61.857 62.100 -0.762 0.000 0.900 122 T CB -0.160 68.609 68.868 -0.165 0.000 1.132 122 T HN 0.332 nan 8.240 nan 0.000 0.531 123 S N 2.795 118.276 115.700 -0.365 0.000 2.419 123 S HA -0.151 4.313 4.470 -0.010 0.000 0.235 123 S C 1.236 175.736 174.600 -0.166 0.000 1.019 123 S CA 1.228 59.307 58.200 -0.202 0.000 0.982 123 S CB -0.536 62.572 63.200 -0.152 0.000 0.789 123 S HN 0.747 nan 8.310 nan 0.000 0.490 124 D N -0.131 120.117 120.400 -0.254 0.000 2.670 124 D HA 0.228 4.862 4.640 -0.010 0.000 0.255 124 D C -0.516 175.831 176.300 0.079 0.000 1.286 124 D CA -0.587 53.359 54.000 -0.091 0.000 0.830 124 D CB -0.732 40.025 40.800 -0.071 0.000 1.065 124 D HN 0.436 nan 8.370 nan 0.000 0.486 125 F N 0.827 120.778 119.950 0.003 0.000 2.404 125 F HA 0.141 4.664 4.527 -0.007 0.000 0.339 125 F C 1.182 176.983 175.800 0.001 0.000 1.105 125 F CA -1.177 56.825 58.000 0.002 0.000 1.087 125 F CB 1.561 40.564 39.000 0.005 0.000 1.143 125 F HN -0.190 nan 8.300 nan 0.000 0.491 126 D N 2.569 123.081 120.400 0.187 0.000 2.385 126 D HA -0.047 4.587 4.640 -0.010 0.000 0.260 126 D C 1.359 177.700 176.300 0.068 0.000 1.326 126 D CA 0.129 54.180 54.000 0.086 0.000 1.023 126 D CB 0.689 41.512 40.800 0.038 0.000 1.083 126 D HN 0.665 nan 8.370 nan 0.000 0.517 127 S N 3.674 119.421 115.700 0.080 0.000 2.434 127 S HA -0.261 4.203 4.470 -0.010 0.000 0.243 127 S C 1.551 176.170 174.600 0.031 0.000 1.045 127 S CA 0.920 59.157 58.200 0.062 0.000 1.019 127 S CB 0.018 63.248 63.200 0.051 0.000 0.811 127 S HN 0.400 nan 8.310 nan 0.000 0.485 128 K N 1.001 121.412 120.400 0.019 0.000 2.098 128 K HA 0.155 4.469 4.320 -0.010 0.000 0.203 128 K C 2.257 178.849 176.600 -0.013 0.000 1.051 128 K CA 0.914 57.203 56.287 0.003 0.000 0.957 128 K CB -0.471 32.030 32.500 0.002 0.000 0.738 128 K HN 0.561 nan 8.250 nan 0.000 0.447 129 E N 0.706 120.894 120.200 -0.020 0.000 2.160 129 E HA -0.150 4.194 4.350 -0.010 0.000 0.195 129 E C 1.825 178.381 176.600 -0.073 0.000 0.991 129 E CA 0.690 57.060 56.400 -0.051 0.000 0.810 129 E CB 0.095 29.755 29.700 -0.067 0.000 0.742 129 E HN 0.111 nan 8.360 nan 0.000 0.466 130 I N 1.043 121.578 120.570 -0.058 0.000 2.286 130 I HA -0.178 3.986 4.170 -0.010 0.000 0.245 130 I C 2.043 178.140 176.117 -0.034 0.000 1.104 130 I CA 1.145 62.408 61.300 -0.061 0.000 1.397 130 I CB -1.068 36.924 38.000 -0.014 0.000 1.072 130 I HN 0.126 nan 8.210 nan 0.000 0.417 131 E N 1.046 121.235 120.200 -0.017 0.000 2.033 131 E HA -0.298 4.046 4.350 -0.010 0.000 0.199 131 E C 2.179 178.765 176.600 -0.024 0.000 1.011 131 E CA 1.658 58.050 56.400 -0.012 0.000 0.815 131 E CB -0.240 29.456 29.700 -0.007 0.000 0.755 131 E HN 0.366 nan 8.360 nan 0.000 0.451 132 K N 0.999 121.380 120.400 -0.032 0.000 2.074 132 K HA -0.198 4.116 4.320 -0.010 0.000 0.209 132 K C 2.116 178.688 176.600 -0.047 0.000 1.048 132 K CA 1.338 57.602 56.287 -0.038 0.000 0.926 132 K CB -0.095 32.379 32.500 -0.043 0.000 0.713 132 K HN -0.009 nan 8.250 nan 0.000 0.444 133 V N 1.103 120.982 119.914 -0.059 0.000 2.295 133 V HA -0.236 3.878 4.120 -0.010 0.000 0.246 133 V C 2.587 178.652 176.094 -0.048 0.000 1.049 133 V CA 2.150 64.408 62.300 -0.070 0.000 1.024 133 V CB -0.504 31.260 31.823 -0.097 0.000 0.648 133 V HN 0.424 nan 8.190 nan 0.000 0.447 134 R N -0.422 120.058 120.500 -0.032 0.000 2.096 134 R HA -0.176 4.158 4.340 -0.010 0.000 0.235 134 R C 2.361 178.654 176.300 -0.011 0.000 1.127 134 R CA 1.554 57.646 56.100 -0.013 0.000 0.968 134 R CB -0.189 30.110 30.300 -0.001 0.000 0.861 134 R HN 0.623 nan 8.270 nan 0.000 0.440 135 Q N -0.294 119.495 119.800 -0.018 0.000 2.061 135 Q HA -0.172 4.162 4.340 -0.010 0.000 0.204 135 Q C 2.182 178.170 176.000 -0.020 0.000 0.984 135 Q CA 1.996 57.788 55.803 -0.019 0.000 0.846 135 Q CB -0.157 28.566 28.738 -0.026 0.000 0.902 135 Q HN 0.237 nan 8.270 nan 0.000 0.421 136 V N 1.497 121.395 119.914 -0.027 0.000 2.261 136 V HA -0.270 3.844 4.120 -0.010 0.000 0.246 136 V C 2.331 178.416 176.094 -0.015 0.000 1.047 136 V CA 1.656 63.939 62.300 -0.029 0.000 1.015 136 V CB -0.654 31.140 31.823 -0.047 0.000 0.642 136 V HN 0.328 nan 8.190 nan 0.000 0.446 137 L N -0.362 120.852 121.223 -0.014 0.000 2.046 137 L HA -0.197 4.137 4.340 -0.010 0.000 0.208 137 L C 2.695 179.582 176.870 0.028 0.000 1.077 137 L CA 1.709 56.551 54.840 0.003 0.000 0.747 137 L CB -0.675 41.385 42.059 0.002 0.000 0.896 137 L HN 0.432 nan 8.230 nan 0.000 0.432 138 E N 0.307 120.523 120.200 0.027 0.000 2.058 138 E HA -0.243 4.101 4.350 -0.010 0.000 0.194 138 E C 2.243 178.888 176.600 0.074 0.000 0.997 138 E CA 1.389 57.818 56.400 0.048 0.000 0.801 138 E CB -0.159 29.559 29.700 0.029 0.000 0.746 138 E HN 0.527 nan 8.360 nan 0.000 0.450 139 I N 0.947 121.543 120.570 0.043 0.000 2.361 139 I HA -0.245 3.919 4.170 -0.010 0.000 0.251 139 I C 2.372 178.560 176.117 0.118 0.000 1.133 139 I CA 0.929 62.264 61.300 0.058 0.000 1.413 139 I CB -0.198 37.804 38.000 0.002 0.000 1.073 139 I HN 0.106 nan 8.210 nan 0.000 0.424 140 I N 0.514 121.127 120.570 0.072 0.000 2.353 140 I HA -0.261 3.903 4.170 -0.010 0.000 0.248 140 I C 2.220 178.386 176.117 0.081 0.000 1.119 140 I CA 1.240 62.578 61.300 0.063 0.000 1.417 140 I CB -0.348 37.666 38.000 0.023 0.000 1.078 140 I HN 0.238 nan 8.210 nan 0.000 0.421 141 D N 0.651 121.103 120.400 0.087 0.000 2.084 141 D HA -0.294 4.340 4.640 -0.010 0.000 0.194 141 D C 2.139 178.501 176.300 0.104 0.000 0.990 141 D CA 1.602 55.651 54.000 0.082 0.000 0.826 141 D CB -0.288 40.560 40.800 0.080 0.000 0.971 141 D HN 0.356 nan 8.370 nan 0.000 0.453 142 Y N 1.241 121.554 120.300 0.022 0.000 2.114 142 Y HA -0.229 4.315 4.550 -0.009 0.000 0.282 142 Y C 2.321 178.243 175.900 0.036 0.000 1.165 142 Y CA 2.131 60.246 58.100 0.026 0.000 1.148 142 Y CB -0.174 38.297 38.460 0.019 0.000 0.972 142 Y HN -0.097 nan 8.280 nan 0.000 0.504 143 R N 0.006 120.625 120.500 0.197 0.000 2.152 143 R HA -0.130 4.204 4.340 -0.010 0.000 0.232 143 R C 2.203 178.522 176.300 0.032 0.000 1.117 143 R CA 1.743 57.909 56.100 0.110 0.000 0.981 143 R CB -0.358 30.036 30.300 0.158 0.000 0.870 143 R HN 0.467 nan 8.270 nan 0.000 0.451 144 I N 0.629 121.212 120.570 0.023 0.000 2.233 144 I HA -0.250 3.914 4.170 -0.010 0.000 0.243 144 I C 2.386 178.515 176.117 0.020 0.000 1.093 144 I CA 1.238 62.551 61.300 0.021 0.000 1.380 144 I CB -0.350 37.659 38.000 0.015 0.000 1.067 144 I HN 0.191 nan 8.210 nan 0.000 0.413 145 Q N 0.344 120.122 119.800 -0.038 0.000 2.002 145 Q HA -0.243 4.091 4.340 -0.010 0.000 0.204 145 Q C 2.349 178.290 176.000 -0.099 0.000 0.988 145 Q CA 2.127 57.891 55.803 -0.065 0.000 0.843 145 Q CB -0.418 28.259 28.738 -0.101 0.000 0.908 145 Q HN 0.452 nan 8.270 nan 0.000 0.420 146 S N 0.207 115.772 115.700 -0.226 0.000 2.414 146 S HA -0.314 4.150 4.470 -0.010 0.000 0.238 146 S C 1.864 176.429 174.600 -0.060 0.000 1.055 146 S CA 1.892 59.963 58.200 -0.216 0.000 1.174 146 S CB -0.718 62.309 63.200 -0.288 0.000 1.087 146 S HN 0.499 nan 8.310 nan 0.000 0.428 147 Y N 2.024 122.266 120.300 -0.098 0.000 2.114 147 Y HA -0.168 4.376 4.550 -0.010 0.000 0.282 147 Y C 2.733 178.607 175.900 -0.044 0.000 1.165 147 Y CA 2.467 60.536 58.100 -0.052 0.000 1.148 147 Y CB -1.215 37.227 38.460 -0.031 0.000 0.972 147 Y HN 0.381 nan 8.280 nan 0.000 0.504 148 T N -0.376 114.304 114.554 0.210 0.000 2.760 148 T HA -0.267 4.077 4.350 -0.010 0.000 0.269 148 T C 2.063 176.774 174.700 0.018 0.000 1.047 148 T CA 1.601 63.779 62.100 0.129 0.000 1.139 148 T CB -0.478 68.432 68.868 0.069 0.000 0.855 148 T HN 0.387 nan 8.240 nan 0.000 0.471 149 S N 0.973 116.651 115.700 -0.037 0.000 2.343 149 S HA -0.024 4.440 4.470 -0.010 0.000 0.219 149 S C 0.882 175.428 174.600 -0.090 0.000 1.033 149 S CA 0.836 59.000 58.200 -0.061 0.000 1.014 149 S CB -0.220 62.937 63.200 -0.072 0.000 0.915 149 S HN 0.581 nan 8.310 nan 0.000 0.435 150 K N 2.583 122.887 120.400 -0.160 0.000 2.513 150 K HA -0.043 4.271 4.320 -0.010 0.000 0.275 150 K C 0.504 177.017 176.600 -0.146 0.000 1.025 150 K CA -0.163 56.008 56.287 -0.194 0.000 1.125 150 K CB -0.115 32.178 32.500 -0.346 0.000 0.843 150 K HN 0.156 nan 8.250 nan 0.000 0.486 151 L N 0.000 121.165 121.223 -0.097 0.000 2.949 151 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 151 L CA 0.000 54.805 54.840 -0.058 0.000 0.813 151 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502