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 1mdn_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQLV LNVWGKVEAD VAGHGQEVLI RLFKGHPETL EKFDKFKHLK DATA SEQUENCE SEDEMKASED LKKHGNTNLT ALGGILKKKG HHEAELTPLA QSHATKHKIP DATA SEQUENCE VKYLEFISEA IIQVLQSKHP GDFGADAQGA MSKALELFRN DMAAKYKELG DATA SEQUENCE FQG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.860 174.900 -0.066 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 L N 1.710 122.861 121.223 -0.119 0.000 2.358 2 L HA 0.675 5.014 4.340 -0.001 0.000 0.268 2 L C 1.285 178.068 176.870 -0.145 0.000 1.032 2 L CA -0.296 54.342 54.840 -0.336 0.000 0.805 2 L CB 1.698 43.136 42.059 -1.035 0.000 1.253 2 L HN 0.733 nan 8.230 nan 0.000 0.452 3 S N -0.855 114.769 115.700 -0.127 0.000 2.634 3 S HA 0.161 4.630 4.470 -0.001 0.000 0.261 3 S C 0.544 175.189 174.600 0.075 0.000 1.271 3 S CA -0.473 57.724 58.200 -0.006 0.000 0.985 3 S CB 0.608 63.794 63.200 -0.023 0.000 0.968 3 S HN 0.583 nan 8.310 nan 0.000 0.568 4 D N 1.461 121.942 120.400 0.134 0.000 2.097 4 D HA 0.013 4.653 4.640 -0.001 0.000 0.195 4 D C 2.161 178.547 176.300 0.144 0.000 0.989 4 D CA 1.806 55.918 54.000 0.185 0.000 0.827 4 D CB -1.133 39.740 40.800 0.122 0.000 0.966 4 D HN 0.756 nan 8.370 nan 0.000 0.456 5 G N 0.666 109.508 108.800 0.071 0.000 2.440 5 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.218 5 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.218 5 G C 1.533 176.448 174.900 0.026 0.000 1.154 5 G CA 0.752 45.879 45.100 0.045 0.000 0.767 5 G HN 0.301 nan 8.290 nan 0.000 0.552 6 E N -0.412 119.766 120.200 -0.037 0.000 2.077 6 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 6 E C 2.218 178.752 176.600 -0.111 0.000 0.989 6 E CA 0.844 57.167 56.400 -0.128 0.000 0.800 6 E CB -0.218 29.326 29.700 -0.260 0.000 0.746 6 E HN 0.720 nan 8.360 nan 0.000 0.452 7 W N 1.213 122.522 121.300 0.015 0.000 2.358 7 W HA -0.187 4.472 4.660 -0.001 0.000 0.303 7 W C 2.619 179.153 176.519 0.025 0.000 1.208 7 W CA 0.282 57.635 57.345 0.015 0.000 1.274 7 W CB -0.002 29.463 29.460 0.008 0.000 1.138 7 W HN 0.069 nan 8.180 nan 0.000 0.515 8 Q N 0.318 120.268 119.800 0.251 0.000 2.096 8 Q HA -0.177 4.162 4.340 -0.001 0.000 0.204 8 Q C 2.211 178.291 176.000 0.134 0.000 0.982 8 Q CA 1.437 57.338 55.803 0.163 0.000 0.850 8 Q CB -0.954 27.852 28.738 0.112 0.000 0.901 8 Q HN 0.455 nan 8.270 nan 0.000 0.422 9 L N -0.388 120.898 121.223 0.105 0.000 2.046 9 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 9 L C 2.439 179.393 176.870 0.142 0.000 1.077 9 L CA 0.748 55.645 54.840 0.096 0.000 0.747 9 L CB -0.520 41.570 42.059 0.052 0.000 0.896 9 L HN 0.030 nan 8.230 nan 0.000 0.432 10 V N 0.142 120.147 119.914 0.151 0.000 2.261 10 V HA -0.286 3.833 4.120 -0.001 0.000 0.246 10 V C 2.314 178.555 176.094 0.244 0.000 1.047 10 V CA 1.754 64.175 62.300 0.201 0.000 1.015 10 V CB -0.379 31.566 31.823 0.202 0.000 0.642 10 V HN 0.353 nan 8.190 nan 0.000 0.446 11 L N 0.239 121.603 121.223 0.234 0.000 2.201 11 L HA -0.129 4.210 4.340 -0.001 0.000 0.212 11 L C 2.350 179.325 176.870 0.174 0.000 1.105 11 L CA 1.690 56.656 54.840 0.210 0.000 0.775 11 L CB -0.802 41.352 42.059 0.157 0.000 0.913 11 L HN 0.451 nan 8.230 nan 0.000 0.440 12 N N 0.251 119.031 118.700 0.135 0.000 2.084 12 N HA -0.163 4.577 4.740 -0.001 0.000 0.190 12 N C 1.747 177.296 175.510 0.065 0.000 1.030 12 N CA 1.248 54.350 53.050 0.087 0.000 0.849 12 N CB -0.067 38.466 38.487 0.077 0.000 1.012 12 N HN -0.012 nan 8.380 nan 0.000 0.423 13 V N -0.231 119.749 119.914 0.110 0.000 2.427 13 V HA -0.171 3.948 4.120 -0.001 0.000 0.248 13 V C 1.905 177.981 176.094 -0.030 0.000 1.051 13 V CA 1.360 63.690 62.300 0.051 0.000 1.048 13 V CB -0.679 31.248 31.823 0.174 0.000 0.666 13 V HN 0.531 nan 8.190 nan 0.000 0.456 14 W N 0.917 122.163 121.300 -0.091 0.000 2.425 14 W HA -0.108 4.552 4.660 -0.001 0.000 0.277 14 W C 2.131 178.554 176.519 -0.160 0.000 1.231 14 W CA 1.205 58.473 57.345 -0.129 0.000 1.248 14 W CB -0.307 29.115 29.460 -0.064 0.000 1.117 14 W HN 0.399 nan 8.180 nan 0.000 0.568 15 G N 1.042 109.826 108.800 -0.028 0.000 2.475 15 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.220 15 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.220 15 G C 1.530 176.275 174.900 -0.258 0.000 1.125 15 G CA 0.845 45.881 45.100 -0.107 0.000 0.755 15 G HN 0.064 nan 8.290 nan 0.000 0.565 16 K N 0.328 120.495 120.400 -0.389 0.000 2.103 16 K HA 0.078 4.398 4.320 -0.001 0.000 0.204 16 K C 2.593 178.794 176.600 -0.666 0.000 1.052 16 K CA 0.457 56.429 56.287 -0.526 0.000 0.945 16 K CB -0.941 30.993 32.500 -0.944 0.000 0.722 16 K HN 0.304 nan 8.250 nan 0.000 0.443 17 V N 1.879 121.197 119.914 -0.994 0.000 2.307 17 V HA -0.202 3.918 4.120 -0.001 0.000 0.245 17 V C 2.023 177.629 176.094 -0.814 0.000 1.045 17 V CA 1.663 63.115 62.300 -1.414 0.000 1.024 17 V CB -0.460 30.169 31.823 -1.989 0.000 0.651 17 V HN 0.369 nan 8.190 nan 0.000 0.449 18 E N 0.429 120.273 120.200 -0.593 0.000 2.267 18 E HA -0.176 4.174 4.350 -0.001 0.000 0.197 18 E C 2.069 178.560 176.600 -0.182 0.000 0.998 18 E CA 1.132 57.365 56.400 -0.277 0.000 0.830 18 E CB -0.267 29.356 29.700 -0.129 0.000 0.751 18 E HN 0.614 nan 8.360 nan 0.000 0.491 19 A N 1.116 123.821 122.820 -0.193 0.000 2.206 19 A HA -0.075 4.244 4.320 -0.001 0.000 0.211 19 A C 0.728 178.282 177.584 -0.050 0.000 1.158 19 A CA 0.780 52.759 52.037 -0.097 0.000 0.761 19 A CB 0.342 19.299 19.000 -0.072 0.000 0.801 19 A HN 0.126 nan 8.150 nan 0.000 0.473 20 D N -1.700 118.664 120.400 -0.061 0.000 3.595 20 D HA 0.137 4.776 4.640 -0.001 0.000 0.253 20 D C 0.584 176.918 176.300 0.058 0.000 1.395 20 D CA -0.125 53.900 54.000 0.042 0.000 0.820 20 D CB -0.316 40.563 40.800 0.132 0.000 1.431 20 D HN -0.141 nan 8.370 nan 0.000 0.690 21 V N 0.966 120.850 119.914 -0.051 0.000 2.295 21 V HA -0.169 3.950 4.120 -0.001 0.000 0.246 21 V C 2.643 178.735 176.094 -0.003 0.000 1.049 21 V CA 2.324 64.578 62.300 -0.078 0.000 1.024 21 V CB -0.701 31.086 31.823 -0.060 0.000 0.648 21 V HN 0.532 nan 8.190 nan 0.000 0.447 22 A N 0.424 123.247 122.820 0.005 0.000 1.930 22 A HA -0.043 4.276 4.320 -0.001 0.000 0.217 22 A C 2.405 179.987 177.584 -0.002 0.000 1.175 22 A CA 1.837 53.875 52.037 0.002 0.000 0.627 22 A CB -1.139 17.861 19.000 0.001 0.000 0.815 22 A HN 0.527 nan 8.150 nan 0.000 0.443 23 G N -1.256 107.547 108.800 0.005 0.000 2.402 23 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.216 23 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.216 23 G C 1.376 176.228 174.900 -0.080 0.000 1.162 23 G CA 1.232 46.302 45.100 -0.050 0.000 0.777 23 G HN 0.662 nan 8.290 nan 0.000 0.539 24 H N 0.297 119.302 119.070 -0.108 0.000 2.353 24 H HA 0.008 4.563 4.556 -0.001 0.000 0.300 24 H C 2.816 178.076 175.328 -0.113 0.000 1.090 24 H CA 1.429 57.401 56.048 -0.128 0.000 1.327 24 H CB -0.383 29.266 29.762 -0.188 0.000 1.383 24 H HN 0.349 nan 8.280 nan 0.000 0.508 25 G N -0.062 108.753 108.800 0.026 0.000 2.446 25 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.217 25 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.217 25 G C 1.588 176.450 174.900 -0.062 0.000 1.168 25 G CA 0.869 45.958 45.100 -0.018 0.000 0.771 25 G HN 0.431 nan 8.290 nan 0.000 0.551 26 Q N 0.084 119.844 119.800 -0.068 0.000 2.061 26 Q HA -0.145 4.194 4.340 -0.001 0.000 0.204 26 Q C 2.462 178.388 176.000 -0.123 0.000 0.984 26 Q CA 1.697 57.440 55.803 -0.099 0.000 0.846 26 Q CB -0.175 28.511 28.738 -0.087 0.000 0.902 26 Q HN 0.640 nan 8.270 nan 0.000 0.421 27 E N -0.506 119.623 120.200 -0.117 0.000 2.110 27 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 27 E C 2.095 178.622 176.600 -0.122 0.000 0.988 27 E CA 1.227 57.551 56.400 -0.127 0.000 0.804 27 E CB 0.089 29.697 29.700 -0.154 0.000 0.745 27 E HN 0.214 nan 8.360 nan 0.000 0.458 28 V N 1.557 121.409 119.914 -0.104 0.000 2.343 28 V HA -0.252 3.867 4.120 -0.001 0.000 0.247 28 V C 2.291 178.273 176.094 -0.186 0.000 1.051 28 V CA 1.465 63.708 62.300 -0.094 0.000 1.036 28 V CB -0.369 31.429 31.823 -0.041 0.000 0.654 28 V HN 0.261 nan 8.190 nan 0.000 0.451 29 L N -0.892 120.173 121.223 -0.262 0.000 2.056 29 L HA -0.145 4.195 4.340 -0.001 0.000 0.207 29 L C 2.344 178.815 176.870 -0.665 0.000 1.078 29 L CA 1.549 56.048 54.840 -0.569 0.000 0.749 29 L CB -0.449 41.308 42.059 -0.503 0.000 0.901 29 L HN 0.261 nan 8.230 nan 0.000 0.433 30 I N -0.859 119.526 120.570 -0.308 0.000 2.226 30 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 30 I C 2.804 178.851 176.117 -0.117 0.000 1.100 30 I CA 0.844 62.059 61.300 -0.141 0.000 1.374 30 I CB -0.287 37.656 38.000 -0.097 0.000 1.057 30 I HN 0.232 nan 8.210 nan 0.000 0.413 31 R N 0.427 120.849 120.500 -0.131 0.000 2.083 31 R HA -0.170 4.170 4.340 -0.001 0.000 0.237 31 R C 2.206 178.465 176.300 -0.068 0.000 1.137 31 R CA 1.383 57.434 56.100 -0.081 0.000 0.951 31 R CB -1.251 29.014 30.300 -0.058 0.000 0.851 31 R HN 0.283 nan 8.270 nan 0.000 0.434 32 L N 0.289 121.429 121.223 -0.138 0.000 1.970 32 L HA -0.146 4.193 4.340 -0.001 0.000 0.212 32 L C 2.087 178.961 176.870 0.007 0.000 1.071 32 L CA 1.827 56.614 54.840 -0.089 0.000 0.751 32 L CB -0.758 41.150 42.059 -0.251 0.000 0.889 32 L HN -0.028 nan 8.230 nan 0.000 0.432 33 F N 0.159 120.104 119.950 -0.008 0.000 2.161 33 F HA -0.174 4.353 4.527 -0.001 0.000 0.300 33 F C 2.343 178.108 175.800 -0.058 0.000 1.089 33 F CA 1.101 59.082 58.000 -0.032 0.000 1.282 33 F CB -1.086 37.872 39.000 -0.069 0.000 1.010 33 F HN 0.131 nan 8.300 nan 0.000 0.485 34 K N -0.204 120.252 120.400 0.093 0.000 2.116 34 K HA 0.093 4.412 4.320 -0.001 0.000 0.203 34 K C 2.404 178.956 176.600 -0.081 0.000 1.052 34 K CA 1.077 57.365 56.287 0.002 0.000 0.952 34 K CB -1.257 31.233 32.500 -0.017 0.000 0.729 34 K HN 0.313 nan 8.250 nan 0.000 0.446 35 G N 0.348 109.072 108.800 -0.126 0.000 2.494 35 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.216 35 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.216 35 G C 0.379 174.840 174.900 -0.731 0.000 1.140 35 G CA 0.229 45.113 45.100 -0.360 0.000 0.801 35 G HN 0.302 nan 8.290 nan 0.000 0.536 36 H N -0.227 118.719 119.070 -0.207 0.000 2.607 36 H HA 0.195 4.750 4.556 -0.001 0.000 0.248 36 H C -2.054 173.210 175.328 -0.106 0.000 1.355 36 H CA -1.305 54.565 56.048 -0.296 0.000 1.524 36 H CB 2.032 31.394 29.762 -0.665 0.000 1.563 36 H HN 0.088 nan 8.280 nan 0.000 0.509 37 P HA -0.215 nan 4.420 nan 0.000 0.218 37 P C 1.805 179.143 177.300 0.062 0.000 1.148 37 P CA 1.218 64.342 63.100 0.041 0.000 0.822 37 P CB 0.408 32.110 31.700 0.003 0.000 0.784 38 E N 0.037 120.281 120.200 0.073 0.000 2.209 38 E HA -0.196 4.153 4.350 -0.001 0.000 0.196 38 E C 1.441 178.112 176.600 0.118 0.000 0.993 38 E CA 2.130 58.600 56.400 0.118 0.000 0.819 38 E CB -1.756 28.059 29.700 0.191 0.000 0.745 38 E HN 0.330 nan 8.360 nan 0.000 0.477 39 T N -0.353 114.219 114.554 0.030 0.000 2.962 39 T HA -0.105 4.244 4.350 -0.001 0.000 0.270 39 T C 1.941 176.847 174.700 0.343 0.000 1.088 39 T CA 0.900 63.036 62.100 0.060 0.000 1.127 39 T CB -0.362 68.533 68.868 0.046 0.000 0.883 39 T HN 0.107 nan 8.240 nan 0.000 0.493 40 L N 1.702 123.026 121.223 0.169 0.000 2.127 40 L HA 0.006 4.346 4.340 -0.001 0.000 0.211 40 L C 2.344 179.250 176.870 0.059 0.000 1.089 40 L CA 1.591 56.328 54.840 -0.171 0.000 0.757 40 L CB -0.803 41.010 42.059 -0.411 0.000 0.899 40 L HN 0.330 nan 8.230 nan 0.000 0.434 41 E N -0.810 119.451 120.200 0.103 0.000 2.209 41 E HA -0.203 4.147 4.350 -0.001 0.000 0.196 41 E C 1.626 178.292 176.600 0.109 0.000 0.993 41 E CA 0.787 57.248 56.400 0.102 0.000 0.819 41 E CB -0.032 29.738 29.700 0.117 0.000 0.745 41 E HN 0.395 nan 8.360 nan 0.000 0.477 42 K N 0.076 120.564 120.400 0.146 0.000 2.486 42 K HA 0.019 4.338 4.320 -0.001 0.000 0.194 42 K C -0.106 176.342 176.600 -0.252 0.000 1.033 42 K CA 0.402 56.675 56.287 -0.024 0.000 1.004 42 K CB 0.168 32.637 32.500 -0.052 0.000 0.798 42 K HN 0.077 nan 8.250 nan 0.000 0.495 43 F N 1.617 121.546 119.950 -0.035 0.000 2.293 43 F HA 0.157 4.684 4.527 -0.001 0.000 0.370 43 F C 1.101 176.770 175.800 -0.218 0.000 1.090 43 F CA -0.701 57.184 58.000 -0.193 0.000 1.133 43 F CB 1.026 39.924 39.000 -0.170 0.000 1.360 43 F HN -0.147 nan 8.300 nan 0.000 0.489 44 D N 1.842 122.195 120.400 -0.078 0.000 2.123 44 D HA -0.167 4.472 4.640 -0.001 0.000 0.196 44 D C 1.964 178.238 176.300 -0.042 0.000 0.992 44 D CA 1.406 55.379 54.000 -0.045 0.000 0.833 44 D CB 0.155 40.925 40.800 -0.050 0.000 0.954 44 D HN 0.469 nan 8.370 nan 0.000 0.455 45 K N -0.451 119.848 120.400 -0.168 0.000 2.281 45 K HA -0.123 4.196 4.320 -0.001 0.000 0.203 45 K C 0.957 177.618 176.600 0.101 0.000 1.046 45 K CA 0.787 56.983 56.287 -0.151 0.000 0.938 45 K CB 0.022 32.254 32.500 -0.447 0.000 0.737 45 K HN 0.126 nan 8.250 nan 0.000 0.458 46 F N -0.046 119.973 119.950 0.116 0.000 2.653 46 F HA 0.203 4.730 4.527 -0.001 0.000 0.304 46 F C 0.995 176.681 175.800 -0.189 0.000 1.092 46 F CA -0.316 57.630 58.000 -0.089 0.000 1.279 46 F CB 0.182 39.032 39.000 -0.250 0.000 1.044 46 F HN -0.229 nan 8.300 nan 0.000 0.564 47 K N 0.225 120.706 120.400 0.136 0.000 2.574 47 K HA -0.098 4.221 4.320 -0.001 0.000 0.193 47 K C 1.632 178.267 176.600 0.058 0.000 1.035 47 K CA 0.766 57.087 56.287 0.057 0.000 0.982 47 K CB -0.220 32.319 32.500 0.064 0.000 0.795 47 K HN 0.405 nan 8.250 nan 0.000 0.491 48 H N -0.736 118.356 119.070 0.035 0.000 2.551 48 H HA 0.123 4.678 4.556 -0.001 0.000 0.271 48 H C 0.042 175.376 175.328 0.010 0.000 0.984 48 H CA -0.253 55.808 56.048 0.021 0.000 1.164 48 H CB -0.196 29.584 29.762 0.030 0.000 1.437 48 H HN 0.007 nan 8.280 nan 0.000 0.550 49 L N 2.751 123.636 121.223 -0.562 0.000 2.342 49 L HA 0.167 4.506 4.340 -0.001 0.000 0.285 49 L C 0.712 177.470 176.870 -0.187 0.000 1.095 49 L CA -0.064 54.542 54.840 -0.389 0.000 0.843 49 L CB 0.805 42.606 42.059 -0.429 0.000 1.201 49 L HN 0.106 nan 8.230 nan 0.000 0.445 50 K N 1.696 122.034 120.400 -0.104 0.000 2.373 50 K HA 0.192 4.511 4.320 -0.001 0.000 0.202 50 K C 0.163 176.732 176.600 -0.051 0.000 1.025 50 K CA 0.017 56.267 56.287 -0.062 0.000 1.115 50 K CB 0.618 33.101 32.500 -0.027 0.000 0.858 50 K HN 0.662 nan 8.250 nan 0.000 0.525 51 S N -0.984 114.680 115.700 -0.061 0.000 2.587 51 S HA 0.115 4.585 4.470 -0.001 0.000 0.269 51 S C 0.576 175.144 174.600 -0.052 0.000 1.154 51 S CA -0.868 57.304 58.200 -0.046 0.000 0.824 51 S CB 1.952 65.132 63.200 -0.034 0.000 1.118 51 S HN 0.139 nan 8.310 nan 0.000 0.462 52 E N 0.533 120.708 120.200 -0.041 0.000 2.118 52 E HA -0.215 4.135 4.350 -0.001 0.000 0.195 52 E C 0.793 177.364 176.600 -0.048 0.000 0.992 52 E CA 1.865 58.240 56.400 -0.043 0.000 0.804 52 E CB -0.224 29.453 29.700 -0.038 0.000 0.741 52 E HN 0.657 nan 8.360 nan 0.000 0.458 53 D N 0.552 120.927 120.400 -0.041 0.000 2.144 53 D HA -0.166 4.473 4.640 -0.001 0.000 0.199 53 D C 1.748 178.025 176.300 -0.038 0.000 0.984 53 D CA 1.024 55.002 54.000 -0.036 0.000 0.834 53 D CB -0.116 40.668 40.800 -0.027 0.000 0.955 53 D HN 0.378 nan 8.370 nan 0.000 0.465 54 E N -0.055 120.119 120.200 -0.043 0.000 2.077 54 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 54 E C 2.224 178.777 176.600 -0.079 0.000 0.989 54 E CA 0.715 57.086 56.400 -0.047 0.000 0.800 54 E CB -0.065 29.601 29.700 -0.057 0.000 0.746 54 E HN 0.306 nan 8.360 nan 0.000 0.452 55 M N 0.492 120.032 119.600 -0.101 0.000 2.175 55 M HA -0.134 4.345 4.480 -0.001 0.000 0.264 55 M C 2.048 178.282 176.300 -0.110 0.000 1.063 55 M CA 1.306 56.526 55.300 -0.134 0.000 1.119 55 M CB -0.051 32.488 32.600 -0.101 0.000 1.377 55 M HN -0.076 nan 8.290 nan 0.000 0.415 56 K N 0.196 120.549 120.400 -0.078 0.000 2.211 56 K HA -0.038 4.281 4.320 -0.001 0.000 0.203 56 K C 1.867 178.435 176.600 -0.053 0.000 1.050 56 K CA 1.311 57.558 56.287 -0.067 0.000 0.945 56 K CB -0.140 32.326 32.500 -0.056 0.000 0.732 56 K HN 0.291 nan 8.250 nan 0.000 0.451 57 A N 1.024 123.820 122.820 -0.041 0.000 2.132 57 A HA 0.010 4.329 4.320 -0.001 0.000 0.213 57 A C 1.099 178.679 177.584 -0.007 0.000 1.154 57 A CA 0.003 52.029 52.037 -0.018 0.000 0.753 57 A CB 0.140 19.137 19.000 -0.004 0.000 0.826 57 A HN 0.146 nan 8.150 nan 0.000 0.469 58 S N 0.366 116.051 115.700 -0.025 0.000 2.481 58 S HA 0.075 4.545 4.470 -0.001 0.000 0.282 58 S C 0.878 175.483 174.600 0.009 0.000 1.243 58 S CA -0.136 58.064 58.200 0.001 0.000 1.078 58 S CB 0.234 63.391 63.200 -0.072 0.000 0.916 58 S HN 0.535 nan 8.310 nan 0.000 0.495 59 E N 3.202 123.434 120.200 0.053 0.000 2.072 59 E HA -0.140 4.210 4.350 -0.001 0.000 0.191 59 E C 0.998 177.657 176.600 0.099 0.000 0.985 59 E CA 1.292 57.729 56.400 0.061 0.000 0.801 59 E CB 0.034 29.774 29.700 0.067 0.000 0.750 59 E HN 0.707 nan 8.360 nan 0.000 0.452 60 D N 0.721 121.222 120.400 0.167 0.000 2.144 60 D HA -0.144 4.496 4.640 -0.001 0.000 0.199 60 D C 1.973 178.465 176.300 0.321 0.000 0.984 60 D CA 0.540 54.719 54.000 0.298 0.000 0.834 60 D CB -0.153 40.915 40.800 0.446 0.000 0.955 60 D HN 0.115 nan 8.370 nan 0.000 0.465 61 L N 0.660 121.884 121.223 0.002 0.000 2.017 61 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 61 L C 2.256 179.087 176.870 -0.065 0.000 1.073 61 L CA 1.490 56.104 54.840 -0.376 0.000 0.745 61 L CB -0.069 41.626 42.059 -0.608 0.000 0.894 61 L HN -0.100 nan 8.230 nan 0.000 0.432 62 K N -0.240 120.142 120.400 -0.030 0.000 2.097 62 K HA -0.205 4.115 4.320 -0.001 0.000 0.205 62 K C 2.129 178.757 176.600 0.046 0.000 1.050 62 K CA 1.374 57.657 56.287 -0.006 0.000 0.938 62 K CB 0.031 32.524 32.500 -0.013 0.000 0.718 62 K HN 0.244 nan 8.250 nan 0.000 0.442 63 K N -0.645 119.814 120.400 0.098 0.000 2.057 63 K HA -0.219 4.100 4.320 -0.001 0.000 0.207 63 K C 2.205 178.892 176.600 0.144 0.000 1.049 63 K CA 1.835 58.193 56.287 0.118 0.000 0.931 63 K CB -0.297 32.288 32.500 0.141 0.000 0.714 63 K HN 0.301 nan 8.250 nan 0.000 0.440 64 H N 0.017 119.189 119.070 0.170 0.000 2.357 64 H HA -0.032 4.523 4.556 -0.001 0.000 0.301 64 H C 1.946 177.361 175.328 0.145 0.000 1.082 64 H CA 1.869 58.045 56.048 0.213 0.000 1.342 64 H CB -0.416 29.583 29.762 0.395 0.000 1.389 64 H HN 0.238 nan 8.280 nan 0.000 0.511 65 G N 0.254 109.029 108.800 -0.043 0.000 2.432 65 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.219 65 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.219 65 G C 1.747 176.594 174.900 -0.088 0.000 1.135 65 G CA 0.726 45.767 45.100 -0.098 0.000 0.767 65 G HN 0.534 nan 8.290 nan 0.000 0.550 66 N N 0.210 118.883 118.700 -0.046 0.000 2.106 66 N HA -0.120 4.619 4.740 -0.001 0.000 0.188 66 N C 2.154 177.649 175.510 -0.025 0.000 1.029 66 N CA 1.768 54.806 53.050 -0.019 0.000 0.848 66 N CB -0.222 38.269 38.487 0.007 0.000 1.007 66 N HN 0.201 nan 8.380 nan 0.000 0.423 67 T N 1.438 115.965 114.554 -0.046 0.000 2.720 67 T HA -0.145 4.204 4.350 -0.001 0.000 0.268 67 T C 1.711 176.378 174.700 -0.054 0.000 1.037 67 T CA 1.131 63.214 62.100 -0.029 0.000 1.144 67 T CB -0.492 68.378 68.868 0.003 0.000 0.864 67 T HN 0.355 nan 8.240 nan 0.000 0.444 68 N N 1.440 120.041 118.700 -0.165 0.000 2.025 68 N HA -0.058 4.681 4.740 -0.001 0.000 0.194 68 N C 1.858 177.361 175.510 -0.012 0.000 1.044 68 N CA 1.475 54.465 53.050 -0.100 0.000 0.851 68 N CB -0.502 37.896 38.487 -0.149 0.000 1.036 68 N HN 0.366 nan 8.380 nan 0.000 0.422 69 L N 0.256 121.491 121.223 0.019 0.000 2.156 69 L HA -0.065 4.274 4.340 -0.001 0.000 0.208 69 L C 2.289 179.255 176.870 0.160 0.000 1.095 69 L CA 0.945 55.866 54.840 0.135 0.000 0.770 69 L CB -0.736 41.407 42.059 0.140 0.000 0.914 69 L HN 0.190 nan 8.230 nan 0.000 0.439 70 T N 0.282 114.885 114.554 0.083 0.000 2.684 70 T HA -0.205 4.144 4.350 -0.001 0.000 0.267 70 T C 2.019 176.750 174.700 0.052 0.000 1.036 70 T CA 1.573 63.720 62.100 0.078 0.000 1.148 70 T CB -0.160 68.737 68.868 0.047 0.000 0.863 70 T HN 0.464 nan 8.240 nan 0.000 0.436 71 A N 0.954 123.788 122.820 0.024 0.000 1.930 71 A HA 0.051 4.371 4.320 -0.001 0.000 0.217 71 A C 2.221 179.760 177.584 -0.075 0.000 1.175 71 A CA 1.061 53.096 52.037 -0.004 0.000 0.627 71 A CB -0.728 18.284 19.000 0.019 0.000 0.815 71 A HN 0.395 nan 8.150 nan 0.000 0.443 72 L N 0.298 121.448 121.223 -0.122 0.000 2.046 72 L HA -0.039 4.301 4.340 -0.001 0.000 0.208 72 L C 2.397 179.034 176.870 -0.388 0.000 1.077 72 L CA 2.334 56.983 54.840 -0.318 0.000 0.747 72 L CB -1.135 40.714 42.059 -0.350 0.000 0.896 72 L HN 0.304 nan 8.230 nan 0.000 0.432 73 G N -1.136 107.536 108.800 -0.213 0.000 2.442 73 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.219 73 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.219 73 G C 1.518 176.310 174.900 -0.181 0.000 1.141 73 G CA 0.638 45.593 45.100 -0.241 0.000 0.763 73 G HN 0.605 nan 8.290 nan 0.000 0.554 74 G N 0.846 109.593 108.800 -0.090 0.000 2.408 74 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.217 74 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.217 74 G C 1.762 176.603 174.900 -0.097 0.000 1.150 74 G CA 0.758 45.819 45.100 -0.065 0.000 0.776 74 G HN 0.453 nan 8.290 nan 0.000 0.542 75 I N 0.288 120.777 120.570 -0.135 0.000 2.202 75 I HA -0.112 4.057 4.170 -0.001 0.000 0.242 75 I C 2.687 178.727 176.117 -0.130 0.000 1.091 75 I CA 0.723 61.951 61.300 -0.120 0.000 1.368 75 I CB -0.196 37.709 38.000 -0.159 0.000 1.058 75 I HN 0.113 nan 8.210 nan 0.000 0.410 76 L N 0.356 121.426 121.223 -0.255 0.000 2.083 76 L HA -0.203 4.136 4.340 -0.001 0.000 0.209 76 L C 2.434 179.163 176.870 -0.234 0.000 1.083 76 L CA 1.402 56.112 54.840 -0.217 0.000 0.752 76 L CB -0.582 41.214 42.059 -0.439 0.000 0.899 76 L HN 0.157 nan 8.230 nan 0.000 0.433 77 K N -0.146 120.126 120.400 -0.212 0.000 2.281 77 K HA -0.142 4.177 4.320 -0.001 0.000 0.203 77 K C 1.750 178.222 176.600 -0.214 0.000 1.046 77 K CA 0.786 56.974 56.287 -0.165 0.000 0.938 77 K CB 0.062 32.508 32.500 -0.091 0.000 0.737 77 K HN 0.074 nan 8.250 nan 0.000 0.458 78 K N 1.080 121.352 120.400 -0.213 0.000 2.459 78 K HA 0.050 4.370 4.320 -0.001 0.000 0.193 78 K C 0.365 176.723 176.600 -0.403 0.000 1.030 78 K CA 0.380 56.548 56.287 -0.198 0.000 1.026 78 K CB 0.112 32.575 32.500 -0.061 0.000 0.809 78 K HN 0.161 nan 8.250 nan 0.000 0.504 79 K N -1.366 118.558 120.400 -0.792 0.000 1.867 79 K HA -0.238 4.082 4.320 -0.001 0.000 0.140 79 K C 1.018 176.991 176.600 -1.045 0.000 1.408 79 K CA 1.509 56.688 56.287 -1.847 0.000 0.461 79 K CB -1.691 29.771 32.500 -1.730 0.000 0.594 79 K HN 0.359 nan 8.250 nan 0.000 0.888 80 G N 1.335 109.714 108.800 -0.702 0.000 3.375 80 G HA2 0.157 4.117 3.960 -0.001 0.000 0.247 80 G HA3 0.157 4.117 3.960 -0.001 0.000 0.247 80 G C -0.567 173.770 174.900 -0.938 0.000 1.343 80 G CA 0.468 45.273 45.100 -0.492 0.000 1.368 80 G HN 0.468 nan 8.290 nan 0.000 0.549 81 H N -1.136 117.699 119.070 -0.392 0.000 3.068 81 H HA 0.118 4.673 4.556 -0.001 0.000 0.231 81 H C 0.235 175.480 175.328 -0.138 0.000 1.339 81 H CA -0.660 55.236 56.048 -0.253 0.000 1.433 81 H CB -0.293 29.367 29.762 -0.169 0.000 2.168 81 H HN 0.605 nan 8.280 nan 0.000 0.623 82 H N -0.780 118.292 119.070 0.003 0.000 2.581 82 H HA 0.219 4.774 4.556 -0.001 0.000 0.275 82 H C 1.116 176.451 175.328 0.011 0.000 1.126 82 H CA -0.178 55.866 56.048 -0.006 0.000 1.097 82 H CB 0.810 30.561 29.762 -0.019 0.000 1.626 82 H HN 0.293 nan 8.280 nan 0.000 0.565 83 E N 2.173 122.500 120.200 0.212 0.000 2.160 83 E HA -0.148 4.201 4.350 -0.001 0.000 0.195 83 E C 2.013 178.672 176.600 0.099 0.000 0.991 83 E CA 1.264 57.759 56.400 0.158 0.000 0.810 83 E CB 0.086 29.842 29.700 0.093 0.000 0.742 83 E HN 0.660 nan 8.360 nan 0.000 0.466 84 A N 0.563 123.431 122.820 0.080 0.000 1.929 84 A HA -0.133 4.186 4.320 -0.001 0.000 0.216 84 A C 1.962 179.575 177.584 0.048 0.000 1.176 84 A CA 1.411 53.479 52.037 0.052 0.000 0.628 84 A CB -0.227 18.796 19.000 0.038 0.000 0.816 84 A HN 0.128 nan 8.150 nan 0.000 0.444 85 E N -0.389 119.843 120.200 0.054 0.000 2.076 85 E HA 0.007 4.356 4.350 -0.001 0.000 0.190 85 E C 1.895 178.510 176.600 0.026 0.000 0.979 85 E CA 0.636 57.057 56.400 0.035 0.000 0.807 85 E CB -0.283 29.431 29.700 0.023 0.000 0.761 85 E HN 0.561 nan 8.360 nan 0.000 0.454 86 L N 0.383 121.615 121.223 0.016 0.000 2.056 86 L HA -0.174 4.165 4.340 -0.001 0.000 0.207 86 L C 2.004 178.876 176.870 0.003 0.000 1.078 86 L CA 1.340 56.166 54.840 -0.025 0.000 0.749 86 L CB -0.376 41.615 42.059 -0.112 0.000 0.901 86 L HN 0.175 nan 8.230 nan 0.000 0.433 87 T N 0.730 115.301 114.554 0.028 0.000 2.570 87 T HA -0.156 4.193 4.350 -0.001 0.000 0.266 87 T C -0.616 174.113 174.700 0.048 0.000 1.071 87 T CA 2.128 64.250 62.100 0.036 0.000 1.172 87 T CB -1.405 67.487 68.868 0.039 0.000 0.864 87 T HN 0.344 nan 8.240 nan 0.000 0.421 88 P HA -0.027 nan 4.420 nan 0.000 0.218 88 P C 1.648 179.011 177.300 0.105 0.000 1.148 88 P CA 0.757 63.897 63.100 0.066 0.000 0.822 88 P CB -0.190 31.547 31.700 0.062 0.000 0.784 89 L N -0.137 121.148 121.223 0.103 0.000 2.027 89 L HA -0.003 4.336 4.340 -0.001 0.000 0.206 89 L C 2.464 179.448 176.870 0.189 0.000 1.074 89 L CA 1.917 56.847 54.840 0.150 0.000 0.745 89 L CB -1.425 40.669 42.059 0.059 0.000 0.898 89 L HN -0.109 nan 8.230 nan 0.000 0.433 90 A N -1.304 121.577 122.820 0.101 0.000 1.972 90 A HA -0.242 4.078 4.320 -0.001 0.000 0.219 90 A C 2.172 179.891 177.584 0.225 0.000 1.169 90 A CA 1.714 53.861 52.037 0.184 0.000 0.635 90 A CB -0.503 18.540 19.000 0.071 0.000 0.810 90 A HN 0.640 nan 8.150 nan 0.000 0.446 91 Q N -0.003 119.870 119.800 0.121 0.000 2.050 91 Q HA -0.153 4.186 4.340 -0.001 0.000 0.202 91 Q C 2.527 178.505 176.000 -0.035 0.000 0.980 91 Q CA 2.042 57.866 55.803 0.036 0.000 0.840 91 Q CB -0.272 28.480 28.738 0.022 0.000 0.898 91 Q HN 0.857 nan 8.270 nan 0.000 0.424 92 S N -0.286 115.429 115.700 0.025 0.000 2.402 92 S HA -0.165 4.304 4.470 -0.001 0.000 0.229 92 S C 1.512 175.937 174.600 -0.292 0.000 1.021 92 S CA 1.183 59.293 58.200 -0.149 0.000 0.974 92 S CB -0.365 62.838 63.200 0.005 0.000 0.800 92 S HN 0.401 nan 8.310 nan 0.000 0.484 93 H N 1.682 120.747 119.070 -0.008 0.000 2.462 93 H HA 0.414 4.969 4.556 -0.001 0.000 0.292 93 H C 2.410 177.505 175.328 -0.389 0.000 1.049 93 H CA 1.035 57.101 56.048 0.030 0.000 1.334 93 H CB -0.493 29.423 29.762 0.257 0.000 1.404 93 H HN 0.580 nan 8.280 nan 0.000 0.544 94 A N -0.324 122.205 122.820 -0.484 0.000 1.872 94 A HA -0.115 4.204 4.320 -0.001 0.000 0.214 94 A C 2.269 179.178 177.584 -1.125 0.000 1.187 94 A CA 1.975 53.225 52.037 -1.312 0.000 0.614 94 A CB -0.613 17.936 19.000 -0.752 0.000 0.826 94 A HN 0.392 nan 8.150 nan 0.000 0.442 95 T N -1.023 113.182 114.554 -0.581 0.000 2.837 95 T HA 0.018 4.367 4.350 -0.001 0.000 0.248 95 T C 2.055 176.534 174.700 -0.369 0.000 1.033 95 T CA 1.332 63.195 62.100 -0.396 0.000 1.150 95 T CB -0.073 68.640 68.868 -0.259 0.000 0.865 95 T HN 0.465 nan 8.240 nan 0.000 0.425 96 K N 0.011 120.137 120.400 -0.456 0.000 2.021 96 K HA -0.064 4.256 4.320 -0.001 0.000 0.205 96 K C 2.242 178.541 176.600 -0.502 0.000 1.047 96 K CA 0.951 56.937 56.287 -0.502 0.000 0.943 96 K CB 0.006 32.121 32.500 -0.643 0.000 0.725 96 K HN 0.359 nan 8.250 nan 0.000 0.439 97 H N 0.836 119.719 119.070 -0.311 0.000 2.482 97 H HA 0.115 4.670 4.556 -0.001 0.000 0.286 97 H C 0.011 175.198 175.328 -0.235 0.000 1.017 97 H CA 0.650 56.511 56.048 -0.312 0.000 1.322 97 H CB 0.168 29.654 29.762 -0.461 0.000 1.426 97 H HN 0.151 nan 8.280 nan 0.000 0.546 98 K N 0.721 120.982 120.400 -0.232 0.000 3.393 98 K HA -0.122 4.197 4.320 -0.001 0.000 0.272 98 K C -0.832 175.790 176.600 0.036 0.000 1.004 98 K CA 0.138 56.316 56.287 -0.182 0.000 0.764 98 K CB -1.356 31.121 32.500 -0.038 0.000 1.373 98 K HN 0.164 nan 8.250 nan 0.000 0.458 99 I N 2.020 122.623 120.570 0.055 0.000 2.297 99 I HA 0.193 4.362 4.170 -0.001 0.000 0.291 99 I C -1.491 174.820 176.117 0.323 0.000 1.033 99 I CA -2.585 58.863 61.300 0.246 0.000 1.253 99 I CB 0.117 38.357 38.000 0.401 0.000 1.396 99 I HN 0.025 nan 8.210 nan 0.000 0.476 100 P HA 0.122 nan 4.420 nan 0.000 0.272 100 P C 1.230 178.615 177.300 0.142 0.000 1.240 100 P CA -0.274 62.868 63.100 0.071 0.000 0.791 100 P CB 1.412 32.966 31.700 -0.243 0.000 0.978 101 V N 1.740 121.735 119.914 0.134 0.000 2.407 101 V HA -0.271 3.848 4.120 -0.001 0.000 0.248 101 V C 2.486 178.551 176.094 -0.047 0.000 1.055 101 V CA 2.389 64.725 62.300 0.060 0.000 1.049 101 V CB -1.319 30.511 31.823 0.011 0.000 0.662 101 V HN 0.716 nan 8.190 nan 0.000 0.455 102 K N -0.711 119.608 120.400 -0.137 0.000 2.152 102 K HA -0.245 4.074 4.320 -0.001 0.000 0.206 102 K C 2.095 178.391 176.600 -0.506 0.000 1.048 102 K CA 2.070 58.153 56.287 -0.340 0.000 0.933 102 K CB -0.585 31.731 32.500 -0.307 0.000 0.721 102 K HN 0.402 nan 8.250 nan 0.000 0.447 103 Y N 1.747 121.857 120.300 -0.317 0.000 2.220 103 Y HA 0.045 4.595 4.550 -0.001 0.000 0.291 103 Y C 2.317 178.228 175.900 0.019 0.000 1.129 103 Y CA 0.042 58.093 58.100 -0.082 0.000 1.161 103 Y CB -0.636 37.928 38.460 0.173 0.000 0.997 103 Y HN -0.060 nan 8.280 nan 0.000 0.522 104 L N -0.268 121.070 121.223 0.193 0.000 2.127 104 L HA -0.231 4.109 4.340 -0.001 0.000 0.211 104 L C 2.121 179.059 176.870 0.114 0.000 1.089 104 L CA 1.537 56.482 54.840 0.176 0.000 0.757 104 L CB -0.544 41.580 42.059 0.108 0.000 0.899 104 L HN 0.232 nan 8.230 nan 0.000 0.434 105 E N -0.304 119.887 120.200 -0.015 0.000 2.072 105 E HA -0.180 4.169 4.350 -0.001 0.000 0.191 105 E C 2.151 178.796 176.600 0.077 0.000 0.985 105 E CA 1.066 57.455 56.400 -0.019 0.000 0.801 105 E CB -0.096 29.532 29.700 -0.120 0.000 0.750 105 E HN 0.295 nan 8.360 nan 0.000 0.452 106 F N 0.773 120.707 119.950 -0.027 0.000 2.134 106 F HA -0.142 4.384 4.527 -0.001 0.000 0.299 106 F C 2.273 178.054 175.800 -0.033 0.000 1.097 106 F CA 0.633 58.522 58.000 -0.185 0.000 1.264 106 F CB -0.697 38.015 39.000 -0.481 0.000 1.001 106 F HN 0.031 nan 8.300 nan 0.000 0.479 107 I N -0.967 119.735 120.570 0.221 0.000 2.353 107 I HA -0.267 3.903 4.170 -0.001 0.000 0.248 107 I C 2.331 178.532 176.117 0.140 0.000 1.119 107 I CA 0.933 62.329 61.300 0.161 0.000 1.417 107 I CB -0.231 37.873 38.000 0.173 0.000 1.078 107 I HN -0.006 nan 8.210 nan 0.000 0.421 108 S N 0.700 116.492 115.700 0.153 0.000 2.359 108 S HA -0.261 4.208 4.470 -0.001 0.000 0.224 108 S C 1.697 176.381 174.600 0.140 0.000 1.035 108 S CA 1.839 60.121 58.200 0.137 0.000 1.018 108 S CB -0.348 62.938 63.200 0.143 0.000 0.876 108 S HN 0.524 nan 8.310 nan 0.000 0.448 109 E N 1.324 121.619 120.200 0.158 0.000 2.077 109 E HA -0.095 4.254 4.350 -0.001 0.000 0.193 109 E C 2.321 179.004 176.600 0.138 0.000 0.989 109 E CA 1.084 57.581 56.400 0.162 0.000 0.800 109 E CB -0.286 29.536 29.700 0.204 0.000 0.746 109 E HN 0.521 nan 8.360 nan 0.000 0.452 110 A N 1.000 123.894 122.820 0.123 0.000 1.902 110 A HA -0.169 4.151 4.320 -0.001 0.000 0.217 110 A C 2.202 179.822 177.584 0.060 0.000 1.181 110 A CA 1.087 53.168 52.037 0.074 0.000 0.623 110 A CB -0.607 18.416 19.000 0.040 0.000 0.818 110 A HN 0.143 nan 8.150 nan 0.000 0.443 111 I N -0.232 120.387 120.570 0.081 0.000 2.127 111 I HA -0.311 3.858 4.170 -0.001 0.000 0.241 111 I C 2.339 178.504 176.117 0.079 0.000 1.075 111 I CA 1.671 63.025 61.300 0.090 0.000 1.334 111 I CB -0.395 37.683 38.000 0.131 0.000 1.040 111 I HN 0.313 nan 8.210 nan 0.000 0.405 112 I N 0.195 120.841 120.570 0.127 0.000 2.163 112 I HA -0.341 3.828 4.170 -0.001 0.000 0.243 112 I C 2.626 178.834 176.117 0.152 0.000 1.085 112 I CA 1.577 62.993 61.300 0.193 0.000 1.347 112 I CB -0.453 37.704 38.000 0.261 0.000 1.044 112 I HN 0.318 nan 8.210 nan 0.000 0.408 113 Q N -0.015 119.850 119.800 0.108 0.000 2.084 113 Q HA -0.159 4.180 4.340 -0.001 0.000 0.202 113 Q C 2.411 178.419 176.000 0.013 0.000 0.978 113 Q CA 1.474 57.321 55.803 0.073 0.000 0.844 113 Q CB -0.161 28.608 28.738 0.052 0.000 0.898 113 Q HN 0.383 nan 8.270 nan 0.000 0.426 114 V N 1.071 120.975 119.914 -0.017 0.000 2.358 114 V HA -0.250 3.870 4.120 -0.001 0.000 0.246 114 V C 2.163 178.194 176.094 -0.106 0.000 1.047 114 V CA 1.463 63.720 62.300 -0.071 0.000 1.035 114 V CB -0.518 31.268 31.823 -0.061 0.000 0.658 114 V HN 0.344 nan 8.190 nan 0.000 0.452 115 L N -0.280 120.861 121.223 -0.137 0.000 2.012 115 L HA -0.256 4.084 4.340 -0.001 0.000 0.210 115 L C 2.673 179.385 176.870 -0.264 0.000 1.073 115 L CA 1.983 56.639 54.840 -0.307 0.000 0.748 115 L CB -0.661 40.879 42.059 -0.865 0.000 0.891 115 L HN 0.365 nan 8.230 nan 0.000 0.431 116 Q N -0.140 119.623 119.800 -0.062 0.000 2.050 116 Q HA -0.204 4.135 4.340 -0.001 0.000 0.202 116 Q C 2.394 178.430 176.000 0.061 0.000 0.980 116 Q CA 2.366 58.306 55.803 0.229 0.000 0.840 116 Q CB -0.377 28.544 28.738 0.306 0.000 0.898 116 Q HN 0.340 nan 8.270 nan 0.000 0.424 117 S N -0.704 114.982 115.700 -0.024 0.000 2.355 117 S HA -0.117 4.352 4.470 -0.001 0.000 0.222 117 S C 1.681 176.180 174.600 -0.168 0.000 1.031 117 S CA 1.432 59.586 58.200 -0.077 0.000 0.993 117 S CB -0.118 63.029 63.200 -0.089 0.000 0.859 117 S HN 0.465 nan 8.310 nan 0.000 0.453 118 K N -0.615 119.594 120.400 -0.317 0.000 2.243 118 K HA 0.087 4.406 4.320 -0.001 0.000 0.201 118 K C 0.194 176.350 176.600 -0.739 0.000 1.051 118 K CA 0.696 56.623 56.287 -0.601 0.000 0.970 118 K CB 0.065 32.030 32.500 -0.892 0.000 0.755 118 K HN 0.499 nan 8.250 nan 0.000 0.465 119 H N -0.439 118.614 119.070 -0.028 0.000 2.616 119 H HA 0.156 4.712 4.556 -0.001 0.000 0.229 119 H C -2.219 173.160 175.328 0.086 0.000 1.418 119 H CA -1.625 54.428 56.048 0.009 0.000 1.248 119 H CB 0.720 30.472 29.762 -0.017 0.000 1.822 119 H HN 0.020 nan 8.280 nan 0.000 0.522 120 P HA -0.165 nan 4.420 nan 0.000 0.216 120 P C 1.904 179.307 177.300 0.172 0.000 1.153 120 P CA 1.619 64.825 63.100 0.177 0.000 0.858 120 P CB -0.062 31.694 31.700 0.094 0.000 0.789 121 G N 0.123 109.002 108.800 0.131 0.000 2.432 121 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.219 121 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.219 121 G C 0.981 175.952 174.900 0.118 0.000 1.135 121 G CA 0.830 45.990 45.100 0.101 0.000 0.767 121 G HN 0.246 nan 8.290 nan 0.000 0.550 122 D N -0.960 119.539 120.400 0.165 0.000 2.363 122 D HA 0.113 4.752 4.640 -0.001 0.000 0.214 122 D C -0.295 176.166 176.300 0.269 0.000 1.093 122 D CA -0.277 53.818 54.000 0.160 0.000 0.837 122 D CB 0.460 41.322 40.800 0.103 0.000 0.948 122 D HN 0.253 nan 8.370 nan 0.000 0.507 123 F N 1.766 121.757 119.950 0.068 0.000 2.679 123 F HA 0.427 4.953 4.527 -0.001 0.000 0.354 123 F C 0.863 176.690 175.800 0.046 0.000 1.423 123 F CA -1.064 56.975 58.000 0.065 0.000 1.141 123 F CB 0.278 39.335 39.000 0.094 0.000 1.168 123 F HN -0.219 nan 8.300 nan 0.000 0.530 124 G N 0.625 109.416 108.800 -0.014 0.000 2.583 124 G HA2 0.326 4.285 3.960 -0.001 0.000 0.275 124 G HA3 0.326 4.285 3.960 -0.001 0.000 0.275 124 G C 1.110 175.899 174.900 -0.185 0.000 1.342 124 G CA 0.032 45.087 45.100 -0.075 0.000 1.030 124 G HN 0.527 nan 8.290 nan 0.000 0.520 125 A N -0.656 122.089 122.820 -0.125 0.000 1.883 125 A HA -0.100 4.220 4.320 -0.001 0.000 0.217 125 A C 2.038 179.535 177.584 -0.145 0.000 1.186 125 A CA 2.348 54.303 52.037 -0.135 0.000 0.624 125 A CB -0.536 18.415 19.000 -0.081 0.000 0.822 125 A HN 0.534 nan 8.150 nan 0.000 0.444 126 D N -0.145 120.195 120.400 -0.101 0.000 2.117 126 D HA 0.003 4.643 4.640 -0.001 0.000 0.198 126 D C 2.266 178.507 176.300 -0.098 0.000 0.982 126 D CA 1.482 55.432 54.000 -0.083 0.000 0.828 126 D CB -0.526 40.247 40.800 -0.046 0.000 0.967 126 D HN 0.415 nan 8.370 nan 0.000 0.464 127 A N 0.867 123.630 122.820 -0.095 0.000 1.933 127 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 127 A C 2.129 179.605 177.584 -0.180 0.000 1.175 127 A CA 1.459 53.471 52.037 -0.041 0.000 0.628 127 A CB -0.628 18.429 19.000 0.094 0.000 0.814 127 A HN 0.180 nan 8.150 nan 0.000 0.444 128 Q N -0.833 118.631 119.800 -0.560 0.000 2.061 128 Q HA -0.179 4.160 4.340 -0.001 0.000 0.204 128 Q C 2.209 178.067 176.000 -0.236 0.000 0.984 128 Q CA 1.698 57.086 55.803 -0.693 0.000 0.846 128 Q CB -0.500 27.855 28.738 -0.639 0.000 0.902 128 Q HN 0.659 nan 8.270 nan 0.000 0.421 129 G N 0.198 108.894 108.800 -0.174 0.000 2.446 129 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.217 129 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.217 129 G C 1.433 176.279 174.900 -0.091 0.000 1.168 129 G CA 1.086 46.122 45.100 -0.107 0.000 0.771 129 G HN 0.487 nan 8.290 nan 0.000 0.551 130 A N 0.078 122.842 122.820 -0.093 0.000 1.930 130 A HA 0.070 4.389 4.320 -0.001 0.000 0.217 130 A C 2.313 179.843 177.584 -0.089 0.000 1.175 130 A CA 2.182 54.147 52.037 -0.119 0.000 0.627 130 A CB -0.329 18.612 19.000 -0.098 0.000 0.815 130 A HN 0.411 nan 8.150 nan 0.000 0.443 131 M N -0.435 119.184 119.600 0.031 0.000 2.175 131 M HA -0.020 4.460 4.480 -0.001 0.000 0.264 131 M C 2.169 178.514 176.300 0.075 0.000 1.063 131 M CA 2.002 57.373 55.300 0.117 0.000 1.119 131 M CB -0.595 32.220 32.600 0.358 0.000 1.377 131 M HN 0.305 nan 8.290 nan 0.000 0.415 132 S N -0.009 115.724 115.700 0.055 0.000 2.368 132 S HA -0.163 4.306 4.470 -0.001 0.000 0.225 132 S C 1.922 176.520 174.600 -0.003 0.000 1.030 132 S CA 1.585 59.809 58.200 0.039 0.000 0.999 132 S CB -0.184 63.028 63.200 0.019 0.000 0.844 132 S HN 0.600 nan 8.310 nan 0.000 0.459 133 K N 0.736 121.099 120.400 -0.061 0.000 2.057 133 K HA -0.006 4.313 4.320 -0.001 0.000 0.207 133 K C 2.380 178.915 176.600 -0.109 0.000 1.049 133 K CA 1.161 57.388 56.287 -0.099 0.000 0.931 133 K CB -0.364 32.032 32.500 -0.173 0.000 0.714 133 K HN 0.411 nan 8.250 nan 0.000 0.440 134 A N 1.382 124.107 122.820 -0.158 0.000 1.933 134 A HA -0.129 4.191 4.320 -0.001 0.000 0.218 134 A C 2.094 179.718 177.584 0.067 0.000 1.175 134 A CA 1.264 53.234 52.037 -0.112 0.000 0.628 134 A CB -0.539 18.391 19.000 -0.117 0.000 0.814 134 A HN 0.153 nan 8.150 nan 0.000 0.444 135 L N -1.121 120.136 121.223 0.056 0.000 2.109 135 L HA -0.127 4.212 4.340 -0.001 0.000 0.207 135 L C 2.633 179.606 176.870 0.172 0.000 1.086 135 L CA 1.533 56.447 54.840 0.122 0.000 0.760 135 L CB -0.460 41.654 42.059 0.092 0.000 0.910 135 L HN 0.585 nan 8.230 nan 0.000 0.437 136 E N 0.672 120.926 120.200 0.090 0.000 2.077 136 E HA -0.274 4.075 4.350 -0.001 0.000 0.193 136 E C 2.237 178.872 176.600 0.057 0.000 0.989 136 E CA 1.190 57.624 56.400 0.057 0.000 0.800 136 E CB 0.020 29.732 29.700 0.020 0.000 0.746 136 E HN 0.293 nan 8.360 nan 0.000 0.452 137 L N 0.574 121.847 121.223 0.084 0.000 2.017 137 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 137 L C 2.201 179.162 176.870 0.152 0.000 1.073 137 L CA 1.875 56.788 54.840 0.121 0.000 0.745 137 L CB -0.864 41.304 42.059 0.180 0.000 0.894 137 L HN 0.274 nan 8.230 nan 0.000 0.432 138 F N 0.662 120.635 119.950 0.039 0.000 2.065 138 F HA -0.291 4.236 4.527 -0.001 0.000 0.298 138 F C 2.533 178.272 175.800 -0.102 0.000 1.112 138 F CA 2.137 60.091 58.000 -0.077 0.000 1.212 138 F CB -0.384 38.554 39.000 -0.103 0.000 0.975 138 F HN 0.034 nan 8.300 nan 0.000 0.476 139 R N 0.327 120.687 120.500 -0.233 0.000 2.081 139 R HA -0.161 4.178 4.340 -0.001 0.000 0.235 139 R C 2.088 178.215 176.300 -0.288 0.000 1.131 139 R CA 1.859 57.762 56.100 -0.328 0.000 0.960 139 R CB -0.888 29.357 30.300 -0.092 0.000 0.856 139 R HN 0.500 nan 8.270 nan 0.000 0.436 140 N N 0.298 118.907 118.700 -0.153 0.000 2.120 140 N HA -0.148 4.591 4.740 -0.001 0.000 0.188 140 N C 1.046 176.471 175.510 -0.141 0.000 1.024 140 N CA 1.149 54.131 53.050 -0.113 0.000 0.852 140 N CB -0.043 38.416 38.487 -0.047 0.000 1.003 140 N HN 0.168 nan 8.380 nan 0.000 0.424 141 D N 0.352 120.666 120.400 -0.142 0.000 2.183 141 D HA -0.053 4.586 4.640 -0.001 0.000 0.203 141 D C 1.940 178.085 176.300 -0.258 0.000 0.969 141 D CA 0.714 54.645 54.000 -0.116 0.000 0.842 141 D CB -0.022 40.803 40.800 0.042 0.000 0.957 141 D HN 0.221 nan 8.370 nan 0.000 0.484 142 M N 0.465 119.777 119.600 -0.480 0.000 2.132 142 M HA -0.006 4.473 4.480 -0.001 0.000 0.263 142 M C 2.266 178.127 176.300 -0.731 0.000 1.065 142 M CA 0.710 55.600 55.300 -0.683 0.000 1.122 142 M CB -0.893 31.139 32.600 -0.946 0.000 1.365 142 M HN -0.029 nan 8.290 nan 0.000 0.411 143 A N 0.255 122.768 122.820 -0.511 0.000 1.883 143 A HA -0.055 4.264 4.320 -0.001 0.000 0.217 143 A C 2.394 179.927 177.584 -0.084 0.000 1.186 143 A CA 2.257 54.133 52.037 -0.269 0.000 0.624 143 A CB -0.950 17.966 19.000 -0.140 0.000 0.822 143 A HN 0.484 nan 8.150 nan 0.000 0.444 144 A N -0.617 122.147 122.820 -0.092 0.000 1.898 144 A HA -0.125 4.194 4.320 -0.001 0.000 0.216 144 A C 2.083 179.675 177.584 0.013 0.000 1.181 144 A CA 2.284 54.306 52.037 -0.025 0.000 0.620 144 A CB -0.376 18.608 19.000 -0.027 0.000 0.819 144 A HN 0.411 nan 8.150 nan 0.000 0.442 145 K N -1.077 119.312 120.400 -0.018 0.000 2.057 145 K HA -0.108 4.212 4.320 -0.001 0.000 0.206 145 K C 1.731 178.444 176.600 0.189 0.000 1.050 145 K CA 1.286 57.602 56.287 0.048 0.000 0.935 145 K CB -0.597 31.910 32.500 0.011 0.000 0.715 145 K HN 0.462 nan 8.250 nan 0.000 0.439 146 Y N 1.290 121.618 120.300 0.046 0.000 2.040 146 Y HA -0.290 4.259 4.550 -0.001 0.000 0.275 146 Y C 2.286 178.246 175.900 0.100 0.000 1.171 146 Y CA 1.746 59.924 58.100 0.129 0.000 1.123 146 Y CB -1.064 37.512 38.460 0.193 0.000 0.963 146 Y HN 0.159 nan 8.280 nan 0.000 0.493 147 K N 0.406 120.939 120.400 0.223 0.000 2.034 147 K HA -0.298 4.021 4.320 -0.001 0.000 0.214 147 K C 2.150 178.801 176.600 0.086 0.000 1.051 147 K CA 2.186 58.538 56.287 0.108 0.000 0.931 147 K CB -0.348 32.189 32.500 0.062 0.000 0.715 147 K HN 0.367 nan 8.250 nan 0.000 0.446 148 E N 0.221 120.470 120.200 0.082 0.000 2.130 148 E HA -0.205 4.144 4.350 -0.001 0.000 0.196 148 E C 1.915 178.553 176.600 0.063 0.000 0.998 148 E CA 1.459 57.895 56.400 0.060 0.000 0.806 148 E CB -0.055 29.678 29.700 0.055 0.000 0.738 148 E HN 0.395 nan 8.360 nan 0.000 0.459 149 L N -1.106 120.171 121.223 0.092 0.000 2.395 149 L HA 0.092 4.431 4.340 -0.001 0.000 0.218 149 L C 1.510 178.421 176.870 0.068 0.000 1.130 149 L CA 0.554 55.439 54.840 0.074 0.000 0.826 149 L CB 0.114 42.226 42.059 0.088 0.000 0.941 149 L HN 0.456 nan 8.230 nan 0.000 0.451 150 G N -0.152 108.698 108.800 0.082 0.000 2.130 150 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.216 150 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.216 150 G C -0.071 174.881 174.900 0.087 0.000 0.999 150 G CA -0.363 44.774 45.100 0.062 0.000 0.686 150 G HN 0.154 nan 8.290 nan 0.000 0.515 151 F N 1.572 121.478 119.950 -0.073 0.000 2.410 151 F HA 0.685 5.211 4.527 -0.001 0.000 0.349 151 F C 0.373 176.105 175.800 -0.112 0.000 1.117 151 F CA -1.672 56.240 58.000 -0.147 0.000 1.104 151 F CB 1.600 40.414 39.000 -0.310 0.000 1.122 151 F HN 0.056 nan 8.300 nan 0.000 0.483 152 Q N 5.657 125.013 119.800 -0.740 0.000 2.369 152 Q HA 0.301 4.640 4.340 -0.001 0.000 0.247 152 Q C 0.045 175.442 176.000 -1.005 0.000 1.083 152 Q CA -0.132 55.317 55.803 -0.591 0.000 0.905 152 Q CB 0.646 29.157 28.738 -0.378 0.000 1.305 152 Q HN 0.936 nan 8.270 nan 0.000 0.465 153 G N 0.000 108.439 108.800 -0.601 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.908 45.100 -0.319 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925