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 1bje_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKTGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.863 174.900 -0.062 0.000 0.946 1 G CA 0.000 45.110 45.100 0.017 0.000 0.502 2 L N 2.083 123.254 121.223 -0.088 0.000 2.341 2 L HA 0.734 5.076 4.340 0.003 0.000 0.267 2 L C 0.735 177.538 176.870 -0.112 0.000 1.009 2 L CA -0.926 53.730 54.840 -0.306 0.000 0.819 2 L CB 1.892 43.330 42.059 -1.035 0.000 1.323 2 L HN 0.321 nan 8.230 nan 0.000 0.425 3 S N -1.127 114.496 115.700 -0.127 0.000 2.614 3 S HA 0.207 4.678 4.470 0.003 0.000 0.265 3 S C 0.493 175.131 174.600 0.064 0.000 1.303 3 S CA -0.041 58.156 58.200 -0.006 0.000 1.000 3 S CB 0.784 63.970 63.200 -0.024 0.000 0.935 3 S HN 0.725 nan 8.310 nan 0.000 0.551 4 D N 0.258 120.746 120.400 0.146 0.000 2.347 4 D HA 0.104 4.746 4.640 0.003 0.000 0.213 4 D C 1.706 178.085 176.300 0.132 0.000 0.985 4 D CA 0.705 54.844 54.000 0.232 0.000 0.879 4 D CB -0.809 40.109 40.800 0.197 0.000 0.919 4 D HN 0.629 nan 8.370 nan 0.000 0.526 5 G N 0.586 109.422 108.800 0.059 0.000 2.402 5 G HA2 -0.257 3.705 3.960 0.003 0.000 0.216 5 G HA3 -0.257 3.705 3.960 0.003 0.000 0.216 5 G C 1.586 176.493 174.900 0.012 0.000 1.162 5 G CA 0.513 45.633 45.100 0.034 0.000 0.777 5 G HN 0.323 nan 8.290 nan 0.000 0.539 6 E N -0.418 119.752 120.200 -0.051 0.000 2.047 6 E HA -0.112 4.240 4.350 0.003 0.000 0.191 6 E C 2.155 178.674 176.600 -0.136 0.000 0.987 6 E CA 0.747 57.059 56.400 -0.146 0.000 0.799 6 E CB -0.207 29.324 29.700 -0.282 0.000 0.752 6 E HN 0.684 nan 8.360 nan 0.000 0.449 7 W N 1.465 122.763 121.300 -0.004 0.000 2.338 7 W HA -0.237 4.428 4.660 0.008 0.000 0.304 7 W C 2.575 179.093 176.519 -0.001 0.000 1.212 7 W CA 1.036 58.374 57.345 -0.011 0.000 1.264 7 W CB -0.138 29.308 29.460 -0.023 0.000 1.142 7 W HN 0.193 nan 8.180 nan 0.000 0.512 8 Q N -0.054 119.877 119.800 0.219 0.000 2.062 8 Q HA -0.317 4.025 4.340 0.003 0.000 0.209 8 Q C 2.376 178.439 176.000 0.104 0.000 0.996 8 Q CA 1.723 57.607 55.803 0.135 0.000 0.859 8 Q CB -0.332 28.460 28.738 0.089 0.000 0.920 8 Q HN 0.247 nan 8.270 nan 0.000 0.415 9 Q N -0.558 119.285 119.800 0.073 0.000 2.084 9 Q HA -0.134 4.208 4.340 0.003 0.000 0.202 9 Q C 2.205 178.256 176.000 0.085 0.000 0.978 9 Q CA 1.360 57.197 55.803 0.058 0.000 0.844 9 Q CB -0.231 28.520 28.738 0.022 0.000 0.898 9 Q HN 0.312 nan 8.270 nan 0.000 0.426 10 V N 1.139 121.111 119.914 0.097 0.000 2.295 10 V HA -0.246 3.876 4.120 0.003 0.000 0.246 10 V C 2.397 178.596 176.094 0.175 0.000 1.049 10 V CA 1.456 63.837 62.300 0.135 0.000 1.024 10 V CB -0.579 31.337 31.823 0.156 0.000 0.648 10 V HN 0.283 nan 8.190 nan 0.000 0.447 11 L N -0.135 121.194 121.223 0.178 0.000 2.313 11 L HA -0.086 4.256 4.340 0.003 0.000 0.214 11 L C 2.287 179.239 176.870 0.137 0.000 1.119 11 L CA 1.162 56.100 54.840 0.164 0.000 0.809 11 L CB -0.645 41.490 42.059 0.127 0.000 0.933 11 L HN 0.423 nan 8.230 nan 0.000 0.449 12 N N 0.036 118.796 118.700 0.101 0.000 2.025 12 N HA -0.180 4.562 4.740 0.003 0.000 0.194 12 N C 1.761 177.287 175.510 0.027 0.000 1.044 12 N CA 1.511 54.595 53.050 0.058 0.000 0.851 12 N CB 0.007 38.523 38.487 0.048 0.000 1.036 12 N HN -0.023 nan 8.380 nan 0.000 0.422 13 V N -0.096 119.838 119.914 0.033 0.000 2.490 13 V HA -0.206 3.915 4.120 0.003 0.000 0.250 13 V C 1.844 177.911 176.094 -0.046 0.000 1.061 13 V CA 1.342 63.619 62.300 -0.039 0.000 1.064 13 V CB -0.727 31.108 31.823 0.020 0.000 0.670 13 V HN 0.554 nan 8.190 nan 0.000 0.461 14 W N 1.187 122.411 121.300 -0.127 0.000 2.595 14 W HA -0.030 4.631 4.660 0.002 0.000 0.257 14 W C 2.025 178.450 176.519 -0.157 0.000 1.267 14 W CA 0.867 58.126 57.345 -0.144 0.000 1.300 14 W CB -0.067 29.342 29.460 -0.086 0.000 1.120 14 W HN 0.392 nan 8.180 nan 0.000 0.618 15 G N 0.957 109.729 108.800 -0.047 0.000 2.448 15 G HA2 -0.273 3.689 3.960 0.003 0.000 0.219 15 G HA3 -0.273 3.689 3.960 0.003 0.000 0.219 15 G C 1.573 176.336 174.900 -0.228 0.000 1.127 15 G CA 0.652 45.688 45.100 -0.107 0.000 0.766 15 G HN 0.210 nan 8.290 nan 0.000 0.552 16 K N -0.029 120.177 120.400 -0.322 0.000 2.031 16 K HA 0.017 4.338 4.320 0.003 0.000 0.205 16 K C 2.567 178.831 176.600 -0.560 0.000 1.049 16 K CA 0.996 57.049 56.287 -0.390 0.000 0.939 16 K CB -0.276 31.841 32.500 -0.638 0.000 0.717 16 K HN 0.212 nan 8.250 nan 0.000 0.438 17 V N 1.855 121.214 119.914 -0.924 0.000 2.358 17 V HA -0.203 3.919 4.120 0.003 0.000 0.246 17 V C 1.853 177.444 176.094 -0.837 0.000 1.047 17 V CA 1.713 63.212 62.300 -1.336 0.000 1.035 17 V CB -0.418 30.394 31.823 -1.685 0.000 0.658 17 V HN 0.323 nan 8.190 nan 0.000 0.452 18 E N -0.005 119.788 120.200 -0.678 0.000 2.409 18 E HA -0.063 4.289 4.350 0.003 0.000 0.198 18 E C 2.137 178.622 176.600 -0.193 0.000 1.024 18 E CA 0.838 57.018 56.400 -0.366 0.000 0.861 18 E CB -0.157 29.399 29.700 -0.240 0.000 0.788 18 E HN 0.616 nan 8.360 nan 0.000 0.521 19 A N 0.916 123.635 122.820 -0.169 0.000 2.119 19 A HA -0.079 4.243 4.320 0.003 0.000 0.216 19 A C 0.782 178.354 177.584 -0.020 0.000 1.152 19 A CA 0.843 52.841 52.037 -0.065 0.000 0.708 19 A CB 0.403 19.386 19.000 -0.028 0.000 0.805 19 A HN 0.116 nan 8.150 nan 0.000 0.460 20 D N -1.495 118.902 120.400 -0.004 0.000 3.250 20 D HA 0.108 4.750 4.640 0.003 0.000 0.252 20 D C 0.357 176.722 176.300 0.107 0.000 1.342 20 D CA -0.425 53.612 54.000 0.061 0.000 0.807 20 D CB -0.578 40.268 40.800 0.077 0.000 1.449 20 D HN 0.119 nan 8.370 nan 0.000 0.610 21 I N 0.968 121.523 120.570 -0.025 0.000 2.286 21 I HA -0.180 3.992 4.170 0.003 0.000 0.248 21 I C 1.849 177.961 176.117 -0.009 0.000 1.115 21 I CA 1.617 62.878 61.300 -0.066 0.000 1.392 21 I CB 0.259 38.216 38.000 -0.071 0.000 1.065 21 I HN 0.351 nan 8.210 nan 0.000 0.418 22 A N 0.371 123.188 122.820 -0.004 0.000 1.897 22 A HA -0.064 4.258 4.320 0.003 0.000 0.215 22 A C 2.328 179.894 177.584 -0.029 0.000 1.181 22 A CA 1.506 53.536 52.037 -0.011 0.000 0.620 22 A CB -1.379 17.615 19.000 -0.010 0.000 0.821 22 A HN 0.499 nan 8.150 nan 0.000 0.443 23 G N -1.274 107.500 108.800 -0.043 0.000 2.402 23 G HA2 -0.174 3.788 3.960 0.003 0.000 0.216 23 G HA3 -0.174 3.788 3.960 0.003 0.000 0.216 23 G C 1.380 176.194 174.900 -0.143 0.000 1.162 23 G CA 1.205 46.239 45.100 -0.109 0.000 0.777 23 G HN 0.673 nan 8.290 nan 0.000 0.539 24 H N 0.148 119.148 119.070 -0.117 0.000 2.321 24 H HA 0.017 4.575 4.556 0.003 0.000 0.300 24 H C 2.847 178.108 175.328 -0.112 0.000 1.087 24 H CA 1.501 57.471 56.048 -0.129 0.000 1.319 24 H CB -0.267 29.384 29.762 -0.185 0.000 1.379 24 H HN 0.357 nan 8.280 nan 0.000 0.501 25 G N -0.111 108.699 108.800 0.018 0.000 2.422 25 G HA2 -0.302 3.660 3.960 0.003 0.000 0.218 25 G HA3 -0.302 3.660 3.960 0.003 0.000 0.218 25 G C 1.555 176.406 174.900 -0.082 0.000 1.146 25 G CA 0.753 45.839 45.100 -0.023 0.000 0.769 25 G HN 0.429 nan 8.290 nan 0.000 0.547 26 Q N 0.227 119.972 119.800 -0.093 0.000 2.046 26 Q HA -0.116 4.226 4.340 0.003 0.000 0.200 26 Q C 2.333 178.245 176.000 -0.148 0.000 0.975 26 Q CA 1.581 57.306 55.803 -0.131 0.000 0.836 26 Q CB -0.177 28.497 28.738 -0.107 0.000 0.896 26 Q HN 0.631 nan 8.270 nan 0.000 0.428 27 E N -0.301 119.826 120.200 -0.123 0.000 2.106 27 E HA -0.127 4.225 4.350 0.003 0.000 0.192 27 E C 2.162 178.705 176.600 -0.095 0.000 0.984 27 E CA 1.093 57.429 56.400 -0.106 0.000 0.806 27 E CB 0.128 29.765 29.700 -0.105 0.000 0.750 27 E HN 0.183 nan 8.360 nan 0.000 0.458 28 V N 1.810 121.673 119.914 -0.085 0.000 2.233 28 V HA -0.283 3.839 4.120 0.003 0.000 0.247 28 V C 2.362 178.337 176.094 -0.199 0.000 1.050 28 V CA 1.673 63.927 62.300 -0.076 0.000 1.010 28 V CB -0.511 31.297 31.823 -0.026 0.000 0.637 28 V HN 0.276 nan 8.190 nan 0.000 0.444 29 L N -0.690 120.335 121.223 -0.330 0.000 2.127 29 L HA -0.207 4.134 4.340 0.003 0.000 0.211 29 L C 2.315 178.744 176.870 -0.735 0.000 1.089 29 L CA 1.510 55.914 54.840 -0.726 0.000 0.757 29 L CB -0.558 41.001 42.059 -0.834 0.000 0.899 29 L HN 0.320 nan 8.230 nan 0.000 0.434 30 I N -0.610 119.752 120.570 -0.347 0.000 2.286 30 I HA -0.231 3.941 4.170 0.003 0.000 0.245 30 I C 2.793 178.834 176.117 -0.126 0.000 1.104 30 I CA 0.732 61.932 61.300 -0.166 0.000 1.397 30 I CB -0.239 37.700 38.000 -0.102 0.000 1.072 30 I HN 0.219 nan 8.210 nan 0.000 0.417 31 R N 1.569 121.989 120.500 -0.133 0.000 2.075 31 R HA -0.162 4.180 4.340 0.003 0.000 0.232 31 R C 2.097 178.330 176.300 -0.112 0.000 1.126 31 R CA 1.510 57.542 56.100 -0.114 0.000 0.963 31 R CB -0.901 29.360 30.300 -0.064 0.000 0.858 31 R HN 0.258 nan 8.270 nan 0.000 0.435 32 L N -0.324 120.821 121.223 -0.130 0.000 1.976 32 L HA -0.088 4.254 4.340 0.003 0.000 0.209 32 L C 1.894 178.792 176.870 0.047 0.000 1.071 32 L CA 1.851 56.667 54.840 -0.041 0.000 0.746 32 L CB -0.783 41.189 42.059 -0.145 0.000 0.890 32 L HN 0.108 nan 8.230 nan 0.000 0.432 33 F N 0.248 120.172 119.950 -0.044 0.000 2.161 33 F HA -0.201 4.328 4.527 0.003 0.000 0.300 33 F C 2.745 178.487 175.800 -0.097 0.000 1.089 33 F CA 1.620 59.579 58.000 -0.068 0.000 1.282 33 F CB -1.966 36.965 39.000 -0.116 0.000 1.010 33 F HN 0.397 nan 8.300 nan 0.000 0.485 34 T N -3.177 111.417 114.554 0.065 0.000 2.937 34 T HA 0.112 4.464 4.350 0.003 0.000 0.260 34 T C 2.349 176.966 174.700 -0.137 0.000 1.051 34 T CA 0.926 63.005 62.100 -0.035 0.000 1.141 34 T CB -0.934 67.902 68.868 -0.052 0.000 0.879 34 T HN 0.223 nan 8.240 nan 0.000 0.459 35 G N 0.999 109.659 108.800 -0.233 0.000 2.394 35 G HA2 -0.052 3.910 3.960 0.003 0.000 0.215 35 G HA3 -0.052 3.910 3.960 0.003 0.000 0.215 35 G C 0.780 175.264 174.900 -0.693 0.000 1.165 35 G CA 0.216 45.012 45.100 -0.507 0.000 0.784 35 G HN 0.686 nan 8.290 nan 0.000 0.535 36 H N 0.565 119.499 119.070 -0.227 0.000 2.340 36 H HA 0.213 4.770 4.556 0.002 0.000 0.233 36 H C -1.724 173.532 175.328 -0.120 0.000 1.435 36 H CA -1.560 54.317 56.048 -0.284 0.000 1.389 36 H CB 1.547 30.937 29.762 -0.620 0.000 1.491 36 H HN 0.219 nan 8.280 nan 0.000 0.518 37 P HA -0.246 nan 4.420 nan 0.000 0.218 37 P C 1.572 178.895 177.300 0.039 0.000 1.146 37 P CA 1.268 64.379 63.100 0.018 0.000 0.820 37 P CB 0.402 32.097 31.700 -0.009 0.000 0.778 38 E N 0.414 120.647 120.200 0.056 0.000 2.265 38 E HA -0.161 4.191 4.350 0.003 0.000 0.196 38 E C 1.567 178.220 176.600 0.088 0.000 0.996 38 E CA 1.975 58.435 56.400 0.100 0.000 0.832 38 E CB -1.715 28.094 29.700 0.182 0.000 0.756 38 E HN 0.358 nan 8.360 nan 0.000 0.491 39 T N -0.161 114.385 114.554 -0.012 0.000 2.821 39 T HA -0.125 4.226 4.350 0.003 0.000 0.267 39 T C 2.088 176.963 174.700 0.292 0.000 1.046 39 T CA 1.023 63.144 62.100 0.034 0.000 1.139 39 T CB -0.562 68.317 68.868 0.019 0.000 0.871 39 T HN 0.131 nan 8.240 nan 0.000 0.454 40 L N 1.355 122.651 121.223 0.120 0.000 2.081 40 L HA -0.093 4.249 4.340 0.003 0.000 0.212 40 L C 2.588 179.516 176.870 0.098 0.000 1.080 40 L CA 1.804 56.564 54.840 -0.133 0.000 0.754 40 L CB -0.559 41.311 42.059 -0.315 0.000 0.893 40 L HN 0.187 nan 8.230 nan 0.000 0.433 41 E N -0.248 120.022 120.200 0.118 0.000 2.265 41 E HA -0.187 4.165 4.350 0.003 0.000 0.196 41 E C 1.883 178.571 176.600 0.146 0.000 0.996 41 E CA 0.663 57.138 56.400 0.124 0.000 0.832 41 E CB -0.149 29.623 29.700 0.121 0.000 0.756 41 E HN 0.498 nan 8.360 nan 0.000 0.491 42 K N -0.018 120.499 120.400 0.195 0.000 2.366 42 K HA 0.032 4.354 4.320 0.003 0.000 0.198 42 K C 0.216 176.746 176.600 -0.117 0.000 1.044 42 K CA 0.198 56.523 56.287 0.062 0.000 0.973 42 K CB 0.003 32.556 32.500 0.088 0.000 0.767 42 K HN 0.047 nan 8.250 nan 0.000 0.475 43 F N 1.261 121.267 119.950 0.092 0.000 2.361 43 F HA 0.200 4.728 4.527 0.002 0.000 0.364 43 F C 1.161 176.938 175.800 -0.038 0.000 1.117 43 F CA -0.918 57.098 58.000 0.027 0.000 1.071 43 F CB 1.235 40.304 39.000 0.116 0.000 1.188 43 F HN -0.160 nan 8.300 nan 0.000 0.464 44 D N 1.958 122.402 120.400 0.073 0.000 2.224 44 D HA -0.117 4.525 4.640 0.003 0.000 0.205 44 D C 1.858 178.162 176.300 0.007 0.000 0.965 44 D CA 1.009 55.030 54.000 0.034 0.000 0.852 44 D CB 0.233 41.035 40.800 0.005 0.000 0.947 44 D HN 0.587 nan 8.370 nan 0.000 0.494 45 K N -0.334 120.004 120.400 -0.103 0.000 2.444 45 K HA 0.024 4.346 4.320 0.003 0.000 0.193 45 K C 0.482 177.022 176.600 -0.101 0.000 1.024 45 K CA 0.340 56.506 56.287 -0.201 0.000 1.077 45 K CB 0.125 32.374 32.500 -0.418 0.000 0.833 45 K HN 0.005 nan 8.250 nan 0.000 0.517 46 F N 1.240 121.283 119.950 0.155 0.000 2.729 46 F HA 0.371 4.900 4.527 0.003 0.000 0.315 46 F C 1.381 177.113 175.800 -0.113 0.000 1.102 46 F CA -1.023 56.959 58.000 -0.030 0.000 1.204 46 F CB 0.518 39.372 39.000 -0.245 0.000 1.052 46 F HN -0.166 nan 8.300 nan 0.000 0.551 47 K N 0.600 121.097 120.400 0.161 0.000 2.103 47 K HA -0.199 4.123 4.320 0.003 0.000 0.207 47 K C 2.128 178.769 176.600 0.068 0.000 1.048 47 K CA 1.830 58.167 56.287 0.084 0.000 0.930 47 K CB -0.529 32.029 32.500 0.096 0.000 0.716 47 K HN 0.464 nan 8.250 nan 0.000 0.444 48 H N 0.633 119.716 119.070 0.021 0.000 2.387 48 H HA -0.051 4.507 4.556 0.004 0.000 0.299 48 H C 0.579 175.912 175.328 0.008 0.000 1.090 48 H CA 0.219 56.277 56.048 0.016 0.000 1.332 48 H CB -0.859 28.917 29.762 0.023 0.000 1.386 48 H HN -0.072 nan 8.280 nan 0.000 0.516 49 L N 2.194 123.077 121.223 -0.566 0.000 2.601 49 L HA -0.032 4.310 4.340 0.003 0.000 0.277 49 L C 1.430 178.186 176.870 -0.189 0.000 1.219 49 L CA 0.937 55.537 54.840 -0.400 0.000 0.915 49 L CB 0.325 42.156 42.059 -0.380 0.000 1.160 49 L HN 0.277 nan 8.230 nan 0.000 0.494 50 K N 0.274 120.598 120.400 -0.126 0.000 2.380 50 K HA 0.133 4.455 4.320 0.003 0.000 0.200 50 K C 0.516 177.078 176.600 -0.063 0.000 1.201 50 K CA 0.492 56.736 56.287 -0.073 0.000 0.916 50 K CB 0.669 33.146 32.500 -0.039 0.000 1.187 50 K HN 0.812 nan 8.250 nan 0.000 0.498 51 T N -2.101 112.417 114.554 -0.061 0.000 2.938 51 T HA 0.231 4.583 4.350 0.003 0.000 0.285 51 T C 0.785 175.454 174.700 -0.051 0.000 1.028 51 T CA -0.749 61.322 62.100 -0.047 0.000 1.005 51 T CB 1.924 70.771 68.868 -0.034 0.000 1.157 51 T HN 0.081 nan 8.240 nan 0.000 0.550 52 E N -0.278 119.897 120.200 -0.041 0.000 2.358 52 E HA 0.064 4.416 4.350 0.003 0.000 0.195 52 E C 2.053 178.628 176.600 -0.041 0.000 1.010 52 E CA 0.630 57.006 56.400 -0.040 0.000 0.856 52 E CB -0.382 29.297 29.700 -0.036 0.000 0.795 52 E HN 0.748 nan 8.360 nan 0.000 0.504 53 A N 1.562 124.360 122.820 -0.037 0.000 1.898 53 A HA -0.191 4.131 4.320 0.003 0.000 0.216 53 A C 1.883 179.448 177.584 -0.033 0.000 1.181 53 A CA 1.364 53.382 52.037 -0.031 0.000 0.620 53 A CB -0.379 18.607 19.000 -0.024 0.000 0.819 53 A HN 0.321 nan 8.150 nan 0.000 0.442 54 E N -0.227 119.949 120.200 -0.039 0.000 2.085 54 E HA -0.220 4.132 4.350 0.003 0.000 0.194 54 E C 2.047 178.611 176.600 -0.060 0.000 0.994 54 E CA 1.521 57.895 56.400 -0.044 0.000 0.801 54 E CB -0.420 29.239 29.700 -0.068 0.000 0.743 54 E HN 0.685 nan 8.360 nan 0.000 0.453 55 M N 0.676 120.231 119.600 -0.075 0.000 2.132 55 M HA -0.094 4.388 4.480 0.003 0.000 0.263 55 M C 2.255 178.510 176.300 -0.075 0.000 1.065 55 M CA 1.092 56.340 55.300 -0.087 0.000 1.122 55 M CB -0.074 32.487 32.600 -0.064 0.000 1.365 55 M HN -0.111 nan 8.290 nan 0.000 0.411 56 K N 0.488 120.853 120.400 -0.059 0.000 2.097 56 K HA -0.046 4.276 4.320 0.003 0.000 0.206 56 K C 1.927 178.502 176.600 -0.041 0.000 1.049 56 K CA 1.614 57.869 56.287 -0.054 0.000 0.933 56 K CB -0.327 32.145 32.500 -0.046 0.000 0.717 56 K HN 0.323 nan 8.250 nan 0.000 0.442 57 A N 0.666 123.469 122.820 -0.029 0.000 2.169 57 A HA -0.002 4.320 4.320 0.003 0.000 0.212 57 A C 1.193 178.780 177.584 0.004 0.000 1.153 57 A CA 0.185 52.215 52.037 -0.011 0.000 0.756 57 A CB 0.020 19.018 19.000 -0.004 0.000 0.813 57 A HN 0.154 nan 8.150 nan 0.000 0.471 58 S N 0.394 116.092 115.700 -0.003 0.000 2.474 58 S HA 0.190 4.662 4.470 0.003 0.000 0.276 58 S C 0.829 175.447 174.600 0.030 0.000 1.227 58 S CA -0.480 57.739 58.200 0.032 0.000 1.050 58 S CB 0.323 63.538 63.200 0.024 0.000 0.939 58 S HN 0.396 nan 8.310 nan 0.000 0.490 59 E N 3.465 123.699 120.200 0.057 0.000 2.216 59 E HA -0.075 4.277 4.350 0.003 0.000 0.192 59 E C 1.075 177.724 176.600 0.082 0.000 0.988 59 E CA 0.649 57.080 56.400 0.052 0.000 0.834 59 E CB -0.089 29.641 29.700 0.050 0.000 0.772 59 E HN 0.755 nan 8.360 nan 0.000 0.479 60 D N 0.632 121.118 120.400 0.143 0.000 2.224 60 D HA -0.075 4.567 4.640 0.003 0.000 0.205 60 D C 1.945 178.416 176.300 0.285 0.000 0.965 60 D CA 0.278 54.420 54.000 0.236 0.000 0.852 60 D CB 0.080 41.062 40.800 0.303 0.000 0.947 60 D HN 0.126 nan 8.370 nan 0.000 0.494 61 L N -0.070 121.215 121.223 0.103 0.000 2.131 61 L HA -0.040 4.302 4.340 0.003 0.000 0.206 61 L C 2.070 178.881 176.870 -0.099 0.000 1.087 61 L CA 0.901 55.617 54.840 -0.207 0.000 0.767 61 L CB -0.087 41.705 42.059 -0.444 0.000 0.917 61 L HN -0.113 nan 8.230 nan 0.000 0.441 62 K N 0.142 120.517 120.400 -0.041 0.000 2.057 62 K HA -0.268 4.054 4.320 0.003 0.000 0.207 62 K C 2.102 178.710 176.600 0.013 0.000 1.049 62 K CA 1.694 57.964 56.287 -0.029 0.000 0.931 62 K CB -0.097 32.393 32.500 -0.018 0.000 0.714 62 K HN 0.282 nan 8.250 nan 0.000 0.440 63 K N 0.653 121.085 120.400 0.055 0.000 2.009 63 K HA -0.140 4.182 4.320 0.003 0.000 0.210 63 K C 1.985 178.651 176.600 0.109 0.000 1.049 63 K CA 2.039 58.377 56.287 0.085 0.000 0.929 63 K CB -0.082 32.487 32.500 0.114 0.000 0.714 63 K HN 0.024 nan 8.250 nan 0.000 0.440 64 T N -0.128 114.522 114.554 0.160 0.000 2.833 64 T HA -0.095 4.256 4.350 0.003 0.000 0.269 64 T C 1.763 176.526 174.700 0.104 0.000 1.054 64 T CA 1.228 63.447 62.100 0.199 0.000 1.135 64 T CB -0.537 68.567 68.868 0.393 0.000 0.869 64 T HN 0.536 nan 8.240 nan 0.000 0.466 65 G N 1.273 110.086 108.800 0.022 0.000 2.418 65 G HA2 -0.222 3.740 3.960 0.003 0.000 0.217 65 G HA3 -0.222 3.740 3.960 0.003 0.000 0.217 65 G C 1.703 176.626 174.900 0.038 0.000 1.158 65 G CA 1.401 46.498 45.100 -0.006 0.000 0.771 65 G HN 0.452 nan 8.290 nan 0.000 0.545 66 T N 0.796 115.377 114.554 0.045 0.000 2.777 66 T HA -0.090 4.262 4.350 0.003 0.000 0.266 66 T C 2.576 177.325 174.700 0.082 0.000 1.040 66 T CA 1.165 63.298 62.100 0.055 0.000 1.141 66 T CB -0.241 68.654 68.868 0.046 0.000 0.868 66 T HN 0.067 nan 8.240 nan 0.000 0.444 67 V N 1.369 121.342 119.914 0.097 0.000 2.287 67 V HA -0.168 3.953 4.120 0.003 0.000 0.248 67 V C 2.665 178.831 176.094 0.119 0.000 1.053 67 V CA 1.418 63.785 62.300 0.112 0.000 1.027 67 V CB -0.818 31.083 31.823 0.131 0.000 0.646 67 V HN 0.311 nan 8.190 nan 0.000 0.447 68 V N -0.200 119.791 119.914 0.129 0.000 2.233 68 V HA -0.265 3.857 4.120 0.003 0.000 0.247 68 V C 2.287 178.450 176.094 0.115 0.000 1.050 68 V CA 2.107 64.484 62.300 0.127 0.000 1.010 68 V CB -0.582 31.321 31.823 0.134 0.000 0.637 68 V HN 0.439 nan 8.190 nan 0.000 0.444 69 L N -0.394 120.909 121.223 0.133 0.000 2.275 69 L HA -0.125 4.217 4.340 0.003 0.000 0.215 69 L C 2.535 179.573 176.870 0.280 0.000 1.119 69 L CA 1.465 56.447 54.840 0.237 0.000 0.790 69 L CB -0.927 41.227 42.059 0.157 0.000 0.919 69 L HN 0.407 nan 8.230 nan 0.000 0.443 70 T N 0.043 114.699 114.554 0.169 0.000 2.777 70 T HA -0.105 4.247 4.350 0.003 0.000 0.266 70 T C 2.062 176.819 174.700 0.096 0.000 1.040 70 T CA 1.265 63.457 62.100 0.153 0.000 1.141 70 T CB -0.042 68.889 68.868 0.104 0.000 0.868 70 T HN 0.443 nan 8.240 nan 0.000 0.444 71 A N 1.329 124.188 122.820 0.065 0.000 1.858 71 A HA 0.000 4.322 4.320 0.003 0.000 0.216 71 A C 2.241 179.774 177.584 -0.086 0.000 1.190 71 A CA 1.317 53.361 52.037 0.012 0.000 0.617 71 A CB -0.923 18.104 19.000 0.044 0.000 0.827 71 A HN 0.407 nan 8.150 nan 0.000 0.443 72 L N 0.193 121.324 121.223 -0.153 0.000 2.012 72 L HA -0.077 4.265 4.340 0.003 0.000 0.210 72 L C 2.437 178.989 176.870 -0.530 0.000 1.073 72 L CA 2.397 56.995 54.840 -0.404 0.000 0.748 72 L CB -0.961 40.848 42.059 -0.415 0.000 0.891 72 L HN 0.329 nan 8.230 nan 0.000 0.431 73 G N -1.230 107.301 108.800 -0.449 0.000 2.442 73 G HA2 -0.244 3.718 3.960 0.003 0.000 0.219 73 G HA3 -0.244 3.718 3.960 0.003 0.000 0.219 73 G C 1.513 176.178 174.900 -0.392 0.000 1.141 73 G CA 0.642 45.322 45.100 -0.700 0.000 0.763 73 G HN 0.609 nan 8.290 nan 0.000 0.554 74 G N 0.917 109.603 108.800 -0.189 0.000 2.418 74 G HA2 -0.146 3.816 3.960 0.003 0.000 0.217 74 G HA3 -0.146 3.816 3.960 0.003 0.000 0.217 74 G C 1.768 176.583 174.900 -0.142 0.000 1.158 74 G CA 0.878 45.912 45.100 -0.111 0.000 0.771 74 G HN 0.448 nan 8.290 nan 0.000 0.545 75 I N 0.391 120.848 120.570 -0.187 0.000 2.233 75 I HA -0.067 4.105 4.170 0.003 0.000 0.243 75 I C 2.678 178.687 176.117 -0.179 0.000 1.093 75 I CA 0.581 61.789 61.300 -0.152 0.000 1.380 75 I CB -0.209 37.676 38.000 -0.191 0.000 1.067 75 I HN 0.089 nan 8.210 nan 0.000 0.413 76 L N 0.508 121.540 121.223 -0.318 0.000 2.079 76 L HA -0.236 4.106 4.340 0.003 0.000 0.210 76 L C 2.305 179.000 176.870 -0.292 0.000 1.081 76 L CA 1.517 56.195 54.840 -0.271 0.000 0.752 76 L CB -0.705 41.078 42.059 -0.461 0.000 0.896 76 L HN 0.236 nan 8.230 nan 0.000 0.433 77 K N -0.178 120.052 120.400 -0.283 0.000 2.442 77 K HA -0.092 4.230 4.320 0.003 0.000 0.198 77 K C 1.766 178.217 176.600 -0.248 0.000 1.042 77 K CA 0.527 56.680 56.287 -0.222 0.000 0.958 77 K CB 0.053 32.466 32.500 -0.146 0.000 0.766 77 K HN 0.197 nan 8.250 nan 0.000 0.474 78 K N 0.978 121.225 120.400 -0.255 0.000 2.365 78 K HA 0.002 4.324 4.320 0.003 0.000 0.197 78 K C -0.037 176.279 176.600 -0.473 0.000 1.042 78 K CA 0.378 56.527 56.287 -0.229 0.000 0.987 78 K CB 0.100 32.550 32.500 -0.082 0.000 0.779 78 K HN 0.087 nan 8.250 nan 0.000 0.484 79 K N 0.091 119.976 120.400 -0.858 0.000 3.419 79 K HA -0.223 4.099 4.320 0.003 0.000 0.272 79 K C 0.652 176.495 176.600 -1.262 0.000 0.973 79 K CA 0.189 55.353 56.287 -1.872 0.000 0.749 79 K CB -2.137 29.431 32.500 -1.553 0.000 1.403 79 K HN 0.475 nan 8.250 nan 0.000 0.456 80 G N -0.167 108.237 108.800 -0.660 0.000 2.245 80 G HA2 -0.375 3.587 3.960 0.003 0.000 0.264 80 G HA3 -0.375 3.587 3.960 0.003 0.000 0.264 80 G C 0.001 174.398 174.900 -0.838 0.000 0.985 80 G CA 0.780 45.595 45.100 -0.475 0.000 0.625 80 G HN 0.737 nan 8.290 nan 0.000 0.536 81 H N 1.005 119.831 119.070 -0.407 0.000 2.640 81 H HA 0.401 4.960 4.556 0.004 0.000 0.220 81 H C 1.186 176.385 175.328 -0.214 0.000 1.852 81 H CA 0.247 56.114 56.048 -0.302 0.000 1.275 81 H CB -0.311 29.333 29.762 -0.196 0.000 1.675 81 H HN 0.753 nan 8.280 nan 0.000 0.523 82 H N 0.333 119.417 119.070 0.022 0.000 2.492 82 H HA 0.067 4.625 4.556 0.002 0.000 0.264 82 H C 1.041 176.388 175.328 0.031 0.000 1.150 82 H CA -0.098 55.959 56.048 0.016 0.000 0.962 82 H CB 0.334 30.100 29.762 0.006 0.000 1.766 82 H HN 0.541 nan 8.280 nan 0.000 0.589 83 E N 1.949 122.235 120.200 0.143 0.000 2.058 83 E HA -0.192 4.160 4.350 0.003 0.000 0.194 83 E C 2.224 178.888 176.600 0.107 0.000 0.997 83 E CA 1.764 58.244 56.400 0.134 0.000 0.801 83 E CB -0.273 29.465 29.700 0.063 0.000 0.746 83 E HN 0.368 nan 8.360 nan 0.000 0.450 84 A N 0.688 123.556 122.820 0.080 0.000 1.883 84 A HA -0.245 4.077 4.320 0.003 0.000 0.217 84 A C 2.066 179.688 177.584 0.064 0.000 1.186 84 A CA 1.982 54.054 52.037 0.058 0.000 0.624 84 A CB -0.654 18.370 19.000 0.040 0.000 0.822 84 A HN 0.361 nan 8.150 nan 0.000 0.444 85 E N -1.045 119.203 120.200 0.080 0.000 2.230 85 E HA 0.008 4.360 4.350 0.003 0.000 0.192 85 E C 1.770 178.412 176.600 0.069 0.000 0.987 85 E CA 0.688 57.129 56.400 0.068 0.000 0.841 85 E CB -0.128 29.610 29.700 0.064 0.000 0.783 85 E HN 0.493 nan 8.360 nan 0.000 0.481 86 L N 0.828 122.099 121.223 0.081 0.000 2.202 86 L HA 0.073 4.415 4.340 0.003 0.000 0.205 86 L C 1.941 178.833 176.870 0.038 0.000 1.083 86 L CA 1.520 56.387 54.840 0.045 0.000 0.790 86 L CB -0.308 41.751 42.059 0.000 0.000 0.942 86 L HN -0.088 nan 8.230 nan 0.000 0.452 87 K N 0.502 120.935 120.400 0.055 0.000 2.015 87 K HA -0.185 4.137 4.320 0.003 0.000 0.216 87 K C -0.555 176.074 176.600 0.049 0.000 1.052 87 K CA 2.304 58.620 56.287 0.048 0.000 0.937 87 K CB -1.480 31.048 32.500 0.047 0.000 0.719 87 K HN 0.279 nan 8.250 nan 0.000 0.446 88 P HA -0.201 nan 4.420 nan 0.000 0.216 88 P C 1.789 179.140 177.300 0.086 0.000 1.154 88 P CA 1.219 64.354 63.100 0.058 0.000 0.865 88 P CB -0.116 31.619 31.700 0.058 0.000 0.789 89 L N 0.024 121.298 121.223 0.085 0.000 1.955 89 L HA -0.146 4.196 4.340 0.003 0.000 0.213 89 L C 2.764 179.698 176.870 0.108 0.000 1.072 89 L CA 2.452 57.341 54.840 0.083 0.000 0.755 89 L CB -1.529 40.548 42.059 0.031 0.000 0.888 89 L HN -0.084 nan 8.230 nan 0.000 0.432 90 A N -1.506 121.358 122.820 0.074 0.000 1.940 90 A HA -0.280 4.042 4.320 0.003 0.000 0.219 90 A C 2.158 179.847 177.584 0.175 0.000 1.176 90 A CA 1.919 54.056 52.037 0.166 0.000 0.631 90 A CB -0.593 18.461 19.000 0.091 0.000 0.814 90 A HN 0.638 nan 8.150 nan 0.000 0.446 91 Q N -0.241 119.606 119.800 0.079 0.000 2.050 91 Q HA -0.154 4.188 4.340 0.003 0.000 0.202 91 Q C 2.542 178.506 176.000 -0.060 0.000 0.980 91 Q CA 2.036 57.834 55.803 -0.010 0.000 0.840 91 Q CB -0.313 28.418 28.738 -0.012 0.000 0.898 91 Q HN 0.823 nan 8.270 nan 0.000 0.424 92 S N -0.027 115.698 115.700 0.042 0.000 2.368 92 S HA -0.210 4.262 4.470 0.003 0.000 0.224 92 S C 1.652 176.188 174.600 -0.107 0.000 1.029 92 S CA 1.340 59.518 58.200 -0.037 0.000 0.988 92 S CB -0.327 62.968 63.200 0.160 0.000 0.838 92 S HN 0.404 nan 8.310 nan 0.000 0.462 93 H N 1.490 120.586 119.070 0.045 0.000 2.389 93 H HA 0.360 4.917 4.556 0.003 0.000 0.299 93 H C 2.460 177.636 175.328 -0.253 0.000 1.081 93 H CA 1.243 57.374 56.048 0.140 0.000 1.345 93 H CB -0.664 29.279 29.762 0.303 0.000 1.393 93 H HN 0.583 nan 8.280 nan 0.000 0.520 94 A N -0.006 122.533 122.820 -0.469 0.000 1.840 94 A HA -0.149 4.173 4.320 0.003 0.000 0.214 94 A C 2.517 179.383 177.584 -1.196 0.000 1.198 94 A CA 2.163 53.337 52.037 -1.438 0.000 0.608 94 A CB -0.981 17.281 19.000 -1.231 0.000 0.839 94 A HN 0.559 nan 8.150 nan 0.000 0.443 95 T N -2.732 111.436 114.554 -0.643 0.000 2.852 95 T HA 0.011 4.363 4.350 0.003 0.000 0.256 95 T C 1.942 176.413 174.700 -0.382 0.000 1.038 95 T CA 1.504 63.342 62.100 -0.437 0.000 1.141 95 T CB -0.107 68.595 68.868 -0.276 0.000 0.869 95 T HN 0.383 nan 8.240 nan 0.000 0.439 96 K N -0.222 119.910 120.400 -0.445 0.000 2.063 96 K HA 0.005 4.327 4.320 0.003 0.000 0.204 96 K C 2.436 178.746 176.600 -0.483 0.000 1.039 96 K CA 0.644 56.645 56.287 -0.478 0.000 0.957 96 K CB -0.014 32.110 32.500 -0.628 0.000 0.764 96 K HN 0.430 nan 8.250 nan 0.000 0.447 97 H N 0.931 119.841 119.070 -0.266 0.000 2.512 97 H HA 0.103 4.661 4.556 0.003 0.000 0.279 97 H C -0.015 175.197 175.328 -0.192 0.000 0.999 97 H CA 0.601 56.487 56.048 -0.271 0.000 1.283 97 H CB 0.168 29.671 29.762 -0.432 0.000 1.421 97 H HN 0.144 nan 8.280 nan 0.000 0.554 98 K N 0.729 121.021 120.400 -0.181 0.000 3.393 98 K HA -0.120 4.202 4.320 0.003 0.000 0.272 98 K C -0.903 175.826 176.600 0.215 0.000 1.004 98 K CA 0.076 56.323 56.287 -0.066 0.000 0.764 98 K CB -1.144 31.384 32.500 0.047 0.000 1.373 98 K HN 0.145 nan 8.250 nan 0.000 0.458 99 I N 1.689 122.394 120.570 0.225 0.000 2.287 99 I HA 0.171 4.343 4.170 0.003 0.000 0.290 99 I C -1.881 174.525 176.117 0.481 0.000 1.069 99 I CA -2.920 58.578 61.300 0.330 0.000 1.237 99 I CB -0.012 38.228 38.000 0.401 0.000 1.418 99 I HN -0.035 nan 8.210 nan 0.000 0.481 100 P HA 0.036 nan 4.420 nan 0.000 0.264 100 P C 1.348 178.632 177.300 -0.027 0.000 1.183 100 P CA 0.125 63.140 63.100 -0.142 0.000 0.763 100 P CB 1.147 32.490 31.700 -0.594 0.000 0.807 101 I N 2.493 123.086 120.570 0.039 0.000 2.530 101 I HA -0.301 3.871 4.170 0.003 0.000 0.257 101 I C 2.100 178.107 176.117 -0.183 0.000 1.179 101 I CA 1.685 62.915 61.300 -0.116 0.000 1.440 101 I CB -0.061 37.832 38.000 -0.179 0.000 1.087 101 I HN 0.221 nan 8.210 nan 0.000 0.440 102 K N 0.238 120.479 120.400 -0.265 0.000 2.103 102 K HA -0.216 4.106 4.320 0.003 0.000 0.207 102 K C 1.819 178.007 176.600 -0.687 0.000 1.048 102 K CA 1.889 57.898 56.287 -0.463 0.000 0.930 102 K CB -0.524 31.704 32.500 -0.452 0.000 0.716 102 K HN 0.345 nan 8.250 nan 0.000 0.444 103 Y N 0.357 120.351 120.300 -0.509 0.000 2.293 103 Y HA -0.028 4.523 4.550 0.002 0.000 0.291 103 Y C 1.967 177.832 175.900 -0.058 0.000 1.137 103 Y CA 0.563 58.524 58.100 -0.231 0.000 1.202 103 Y CB -0.576 37.952 38.460 0.112 0.000 0.990 103 Y HN -0.017 nan 8.280 nan 0.000 0.537 104 L N -0.350 120.926 121.223 0.090 0.000 2.291 104 L HA -0.132 4.209 4.340 0.003 0.000 0.214 104 L C 2.442 179.348 176.870 0.060 0.000 1.120 104 L CA 1.009 55.905 54.840 0.093 0.000 0.799 104 L CB -0.261 41.795 42.059 -0.005 0.000 0.925 104 L HN 0.197 nan 8.230 nan 0.000 0.446 105 E N 0.130 120.295 120.200 -0.058 0.000 2.046 105 E HA -0.181 4.171 4.350 0.003 0.000 0.190 105 E C 2.221 178.898 176.600 0.127 0.000 0.982 105 E CA 1.062 57.449 56.400 -0.021 0.000 0.800 105 E CB 0.052 29.682 29.700 -0.117 0.000 0.756 105 E HN 0.293 nan 8.360 nan 0.000 0.449 106 F N 1.225 121.178 119.950 0.004 0.000 2.091 106 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 106 F C 2.481 178.309 175.800 0.048 0.000 1.103 106 F CA 0.864 58.816 58.000 -0.080 0.000 1.228 106 F CB -0.991 37.778 39.000 -0.384 0.000 0.984 106 F HN 0.109 nan 8.300 nan 0.000 0.477 107 I N -0.749 119.984 120.570 0.271 0.000 2.493 107 I HA -0.250 3.922 4.170 0.003 0.000 0.254 107 I C 2.159 178.382 176.117 0.177 0.000 1.160 107 I CA 0.915 62.333 61.300 0.197 0.000 1.445 107 I CB -0.216 37.898 38.000 0.191 0.000 1.086 107 I HN 0.018 nan 8.210 nan 0.000 0.433 108 S N 0.518 116.328 115.700 0.184 0.000 2.368 108 S HA -0.171 4.301 4.470 0.003 0.000 0.224 108 S C 1.545 176.250 174.600 0.175 0.000 1.029 108 S CA 1.358 59.658 58.200 0.167 0.000 0.988 108 S CB -0.316 62.977 63.200 0.156 0.000 0.838 108 S HN 0.499 nan 8.310 nan 0.000 0.462 109 D N 1.894 122.410 120.400 0.195 0.000 2.117 109 D HA 0.043 4.685 4.640 0.003 0.000 0.198 109 D C 2.172 178.603 176.300 0.217 0.000 0.982 109 D CA 1.187 55.311 54.000 0.208 0.000 0.828 109 D CB -0.511 40.423 40.800 0.224 0.000 0.967 109 D HN 0.368 nan 8.370 nan 0.000 0.464 110 A N 0.645 123.581 122.820 0.194 0.000 1.978 110 A HA -0.154 4.168 4.320 0.003 0.000 0.220 110 A C 2.346 180.036 177.584 0.177 0.000 1.170 110 A CA 0.931 53.066 52.037 0.163 0.000 0.636 110 A CB -0.670 18.393 19.000 0.105 0.000 0.810 110 A HN 0.216 nan 8.150 nan 0.000 0.448 111 I N -0.275 120.392 120.570 0.161 0.000 2.286 111 I HA -0.188 3.983 4.170 0.003 0.000 0.245 111 I C 2.124 178.335 176.117 0.155 0.000 1.104 111 I CA 0.704 62.086 61.300 0.137 0.000 1.397 111 I CB -0.222 37.858 38.000 0.132 0.000 1.072 111 I HN 0.229 nan 8.210 nan 0.000 0.417 112 I N 0.402 121.108 120.570 0.228 0.000 2.226 112 I HA -0.311 3.861 4.170 0.003 0.000 0.245 112 I C 2.573 178.916 176.117 0.377 0.000 1.100 112 I CA 1.808 63.312 61.300 0.341 0.000 1.374 112 I CB -1.536 36.668 38.000 0.341 0.000 1.057 112 I HN 0.340 nan 8.210 nan 0.000 0.413 113 H N 1.160 120.367 119.070 0.229 0.000 2.253 113 H HA -0.150 4.406 4.556 0.002 0.000 0.296 113 H C 2.279 177.705 175.328 0.164 0.000 1.074 113 H CA 2.587 58.754 56.048 0.198 0.000 1.263 113 H CB -0.293 29.539 29.762 0.116 0.000 1.363 113 H HN -0.011 nan 8.280 nan 0.000 0.489 114 V N 0.817 120.827 119.914 0.160 0.000 2.250 114 V HA -0.333 3.789 4.120 0.003 0.000 0.250 114 V C 2.845 178.932 176.094 -0.012 0.000 1.060 114 V CA 2.167 64.497 62.300 0.051 0.000 1.030 114 V CB -0.836 31.031 31.823 0.074 0.000 0.643 114 V HN 0.440 nan 8.190 nan 0.000 0.445 115 L N -1.042 120.160 121.223 -0.034 0.000 2.043 115 L HA -0.238 4.104 4.340 0.003 0.000 0.212 115 L C 2.638 179.457 176.870 -0.086 0.000 1.075 115 L CA 1.736 56.463 54.840 -0.189 0.000 0.752 115 L CB -0.766 40.805 42.059 -0.814 0.000 0.891 115 L HN 0.479 nan 8.230 nan 0.000 0.432 116 H N -1.903 117.240 119.070 0.122 0.000 2.395 116 H HA -0.090 4.468 4.556 0.003 0.000 0.299 116 H C 2.554 177.885 175.328 0.005 0.000 1.070 116 H CA 1.495 57.653 56.048 0.184 0.000 1.356 116 H CB 0.159 30.013 29.762 0.154 0.000 1.401 116 H HN 0.237 nan 8.280 nan 0.000 0.524 117 S N 0.262 115.956 115.700 -0.011 0.000 2.402 117 S HA -0.073 4.399 4.470 0.003 0.000 0.229 117 S C 1.918 176.440 174.600 -0.131 0.000 1.021 117 S CA 1.005 59.147 58.200 -0.096 0.000 0.974 117 S CB 0.159 63.263 63.200 -0.161 0.000 0.800 117 S HN 0.345 nan 8.310 nan 0.000 0.484 118 K N -0.565 119.714 120.400 -0.203 0.000 2.323 118 K HA 0.111 4.433 4.320 0.003 0.000 0.197 118 K C 0.126 176.340 176.600 -0.644 0.000 1.043 118 K CA 0.523 56.531 56.287 -0.465 0.000 0.997 118 K CB 0.150 32.234 32.500 -0.694 0.000 0.807 118 K HN 0.477 nan 8.250 nan 0.000 0.497 119 H N 0.676 119.723 119.070 -0.039 0.000 2.551 119 H HA 0.185 4.742 4.556 0.003 0.000 0.238 119 H C -2.606 172.759 175.328 0.062 0.000 1.345 119 H CA -1.980 54.064 56.048 -0.007 0.000 1.105 119 H CB 0.204 29.940 29.762 -0.044 0.000 1.805 119 H HN 0.047 nan 8.280 nan 0.000 0.553 120 P HA -0.037 nan 4.420 nan 0.000 0.260 120 P C 1.223 178.608 177.300 0.142 0.000 1.185 120 P CA 1.465 64.650 63.100 0.141 0.000 0.763 120 P CB 0.733 32.471 31.700 0.063 0.000 0.776 121 G N 3.427 112.333 108.800 0.177 0.000 2.179 121 G HA2 -0.221 3.741 3.960 0.003 0.000 0.260 121 G HA3 -0.221 3.741 3.960 0.003 0.000 0.260 121 G C 0.285 175.265 174.900 0.134 0.000 0.977 121 G CA 0.425 45.601 45.100 0.127 0.000 0.641 121 G HN 0.677 nan 8.290 nan 0.000 0.533 122 D N -1.202 119.304 120.400 0.176 0.000 2.740 122 D HA 0.324 4.966 4.640 0.003 0.000 0.301 122 D C -0.287 176.122 176.300 0.182 0.000 1.408 122 D CA -0.655 53.428 54.000 0.138 0.000 0.808 122 D CB -0.263 40.599 40.800 0.103 0.000 1.128 122 D HN 0.187 nan 8.370 nan 0.000 0.465 123 F N 2.068 122.021 119.950 0.005 0.000 2.449 123 F HA 0.581 5.113 4.527 0.007 0.000 0.344 123 F C 0.499 176.303 175.800 0.006 0.000 1.180 123 F CA -1.295 56.653 58.000 -0.088 0.000 1.209 123 F CB 0.660 39.474 39.000 -0.310 0.000 1.440 123 F HN -0.006 nan 8.300 nan 0.000 0.526 124 G N 1.996 110.833 108.800 0.062 0.000 2.562 124 G HA2 0.265 4.227 3.960 0.003 0.000 0.233 124 G HA3 0.265 4.227 3.960 0.003 0.000 0.233 124 G C 0.918 175.717 174.900 -0.168 0.000 1.266 124 G CA 0.092 45.174 45.100 -0.031 0.000 0.852 124 G HN 0.863 nan 8.290 nan 0.000 0.581 125 A N 0.995 123.753 122.820 -0.104 0.000 1.972 125 A HA -0.096 4.226 4.320 0.003 0.000 0.219 125 A C 2.117 179.627 177.584 -0.123 0.000 1.169 125 A CA 2.156 54.119 52.037 -0.123 0.000 0.635 125 A CB -0.337 18.619 19.000 -0.073 0.000 0.810 125 A HN 0.758 nan 8.150 nan 0.000 0.446 126 D N 0.488 120.838 120.400 -0.084 0.000 2.097 126 D HA -0.024 4.618 4.640 0.003 0.000 0.197 126 D C 1.896 178.160 176.300 -0.060 0.000 0.984 126 D CA 1.534 55.498 54.000 -0.060 0.000 0.826 126 D CB -0.886 39.894 40.800 -0.033 0.000 0.973 126 D HN 0.354 nan 8.370 nan 0.000 0.460 127 A N 0.583 123.373 122.820 -0.051 0.000 1.902 127 A HA -0.232 4.090 4.320 0.003 0.000 0.217 127 A C 2.326 179.901 177.584 -0.016 0.000 1.181 127 A CA 1.933 53.991 52.037 0.034 0.000 0.623 127 A CB -0.982 18.127 19.000 0.183 0.000 0.818 127 A HN 0.365 nan 8.150 nan 0.000 0.443 128 Q N -0.459 119.127 119.800 -0.356 0.000 2.135 128 Q HA -0.121 4.221 4.340 0.003 0.000 0.204 128 Q C 1.998 177.938 176.000 -0.101 0.000 0.981 128 Q CA 1.652 57.213 55.803 -0.404 0.000 0.856 128 Q CB -0.532 27.889 28.738 -0.529 0.000 0.902 128 Q HN 0.597 nan 8.270 nan 0.000 0.425 129 G N 0.525 109.263 108.800 -0.103 0.000 2.552 129 G HA2 -0.309 3.653 3.960 0.003 0.000 0.216 129 G HA3 -0.309 3.653 3.960 0.003 0.000 0.216 129 G C 1.455 176.315 174.900 -0.067 0.000 1.240 129 G CA 1.267 46.325 45.100 -0.071 0.000 0.796 129 G HN 0.523 nan 8.290 nan 0.000 0.568 130 A N 0.105 122.880 122.820 -0.075 0.000 1.873 130 A HA -0.139 4.183 4.320 0.003 0.000 0.218 130 A C 2.413 179.938 177.584 -0.098 0.000 1.193 130 A CA 2.781 54.745 52.037 -0.122 0.000 0.629 130 A CB -0.507 18.432 19.000 -0.100 0.000 0.826 130 A HN 0.430 nan 8.150 nan 0.000 0.447 131 M N -0.078 119.531 119.600 0.016 0.000 2.108 131 M HA -0.114 4.368 4.480 0.003 0.000 0.261 131 M C 1.996 178.326 176.300 0.050 0.000 1.066 131 M CA 2.495 57.839 55.300 0.074 0.000 1.107 131 M CB -0.930 31.811 32.600 0.234 0.000 1.356 131 M HN 0.400 nan 8.290 nan 0.000 0.406 132 T N 0.165 114.746 114.554 0.045 0.000 2.746 132 T HA -0.136 4.216 4.350 0.003 0.000 0.267 132 T C 1.841 176.545 174.700 0.008 0.000 1.039 132 T CA 1.595 63.722 62.100 0.044 0.000 1.142 132 T CB -0.172 68.719 68.868 0.038 0.000 0.866 132 T HN 0.430 nan 8.240 nan 0.000 0.444 133 K N 0.904 121.276 120.400 -0.046 0.000 2.097 133 K HA 0.064 4.385 4.320 0.003 0.000 0.205 133 K C 2.645 179.194 176.600 -0.085 0.000 1.050 133 K CA 1.081 57.320 56.287 -0.080 0.000 0.938 133 K CB -0.236 32.175 32.500 -0.148 0.000 0.718 133 K HN 0.271 nan 8.250 nan 0.000 0.442 134 A N 1.175 123.916 122.820 -0.131 0.000 1.898 134 A HA -0.119 4.203 4.320 0.003 0.000 0.216 134 A C 2.058 179.686 177.584 0.072 0.000 1.181 134 A CA 1.210 53.195 52.037 -0.086 0.000 0.620 134 A CB -0.525 18.396 19.000 -0.132 0.000 0.819 134 A HN 0.160 nan 8.150 nan 0.000 0.442 135 L N -0.976 120.286 121.223 0.065 0.000 2.156 135 L HA -0.151 4.191 4.340 0.003 0.000 0.208 135 L C 2.540 179.508 176.870 0.164 0.000 1.095 135 L CA 1.311 56.229 54.840 0.130 0.000 0.770 135 L CB -0.432 41.694 42.059 0.111 0.000 0.914 135 L HN 0.456 nan 8.230 nan 0.000 0.439 136 E N -0.029 120.225 120.200 0.090 0.000 2.072 136 E HA -0.250 4.102 4.350 0.003 0.000 0.191 136 E C 2.081 178.722 176.600 0.068 0.000 0.985 136 E CA 1.001 57.438 56.400 0.062 0.000 0.801 136 E CB -0.082 29.635 29.700 0.028 0.000 0.750 136 E HN 0.246 nan 8.360 nan 0.000 0.452 137 L N 0.508 121.791 121.223 0.101 0.000 2.083 137 L HA -0.154 4.188 4.340 0.003 0.000 0.209 137 L C 2.032 179.005 176.870 0.172 0.000 1.083 137 L CA 1.518 56.444 54.840 0.144 0.000 0.752 137 L CB -0.477 41.706 42.059 0.206 0.000 0.899 137 L HN 0.096 nan 8.230 nan 0.000 0.433 138 F N 0.418 120.379 119.950 0.018 0.000 2.051 138 F HA -0.192 4.336 4.527 0.001 0.000 0.296 138 F C 2.741 178.485 175.800 -0.093 0.000 1.122 138 F CA 2.048 59.994 58.000 -0.090 0.000 1.201 138 F CB -0.479 38.454 39.000 -0.112 0.000 0.978 138 F HN 0.017 nan 8.300 nan 0.000 0.472 139 R N 0.169 120.537 120.500 -0.220 0.000 2.105 139 R HA -0.228 4.114 4.340 0.003 0.000 0.239 139 R C 2.166 178.316 176.300 -0.250 0.000 1.135 139 R CA 1.806 57.730 56.100 -0.294 0.000 0.967 139 R CB -0.589 29.666 30.300 -0.076 0.000 0.861 139 R HN 0.388 nan 8.270 nan 0.000 0.442 140 N N 0.423 119.046 118.700 -0.128 0.000 2.106 140 N HA -0.151 4.591 4.740 0.003 0.000 0.188 140 N C 1.092 176.543 175.510 -0.099 0.000 1.029 140 N CA 1.861 54.860 53.050 -0.085 0.000 0.848 140 N CB -0.152 38.322 38.487 -0.022 0.000 1.007 140 N HN 0.137 nan 8.380 nan 0.000 0.423 141 D N -0.168 120.181 120.400 -0.085 0.000 2.178 141 D HA -0.071 4.571 4.640 0.003 0.000 0.201 141 D C 1.874 178.088 176.300 -0.143 0.000 0.980 141 D CA 0.625 54.594 54.000 -0.052 0.000 0.842 141 D CB -0.111 40.734 40.800 0.075 0.000 0.948 141 D HN 0.416 nan 8.370 nan 0.000 0.472 142 I N 0.769 121.150 120.570 -0.315 0.000 2.286 142 I HA -0.206 3.966 4.170 0.003 0.000 0.245 142 I C 2.417 178.343 176.117 -0.318 0.000 1.104 142 I CA 0.788 61.855 61.300 -0.389 0.000 1.397 142 I CB -0.162 37.437 38.000 -0.669 0.000 1.072 142 I HN -0.077 nan 8.210 nan 0.000 0.417 143 A N 0.876 123.511 122.820 -0.309 0.000 1.917 143 A HA -0.272 4.050 4.320 0.003 0.000 0.219 143 A C 2.514 180.089 177.584 -0.016 0.000 1.182 143 A CA 2.196 54.125 52.037 -0.181 0.000 0.633 143 A CB -0.901 18.013 19.000 -0.144 0.000 0.819 143 A HN 0.458 nan 8.150 nan 0.000 0.448 144 A N -0.485 122.324 122.820 -0.018 0.000 1.877 144 A HA -0.139 4.182 4.320 0.003 0.000 0.216 144 A C 2.079 179.703 177.584 0.068 0.000 1.186 144 A CA 2.080 54.132 52.037 0.025 0.000 0.620 144 A CB -0.425 18.582 19.000 0.012 0.000 0.822 144 A HN 0.456 nan 8.150 nan 0.000 0.443 145 K N -1.348 119.097 120.400 0.075 0.000 2.147 145 K HA -0.106 4.216 4.320 0.003 0.000 0.205 145 K C 1.730 178.461 176.600 0.217 0.000 1.049 145 K CA 1.384 57.742 56.287 0.119 0.000 0.936 145 K CB -0.406 32.157 32.500 0.105 0.000 0.722 145 K HN 0.554 nan 8.250 nan 0.000 0.446 146 Y N 1.177 121.496 120.300 0.031 0.000 2.242 146 Y HA -0.121 4.432 4.550 0.004 0.000 0.291 146 Y C 2.161 178.111 175.900 0.083 0.000 1.137 146 Y CA 0.919 59.079 58.100 0.100 0.000 1.181 146 Y CB -0.211 38.327 38.460 0.130 0.000 0.989 146 Y HN 0.011 nan 8.280 nan 0.000 0.527 147 K N 0.579 121.095 120.400 0.194 0.000 2.025 147 K HA -0.200 4.122 4.320 0.003 0.000 0.207 147 K C 1.822 178.465 176.600 0.072 0.000 1.049 147 K CA 1.715 58.062 56.287 0.099 0.000 0.933 147 K CB -0.123 32.414 32.500 0.062 0.000 0.714 147 K HN 0.343 nan 8.250 nan 0.000 0.438 148 E N 0.493 120.735 120.200 0.070 0.000 2.118 148 E HA -0.189 4.162 4.350 0.003 0.000 0.195 148 E C 1.814 178.435 176.600 0.036 0.000 0.992 148 E CA 1.306 57.733 56.400 0.045 0.000 0.804 148 E CB -0.062 29.662 29.700 0.040 0.000 0.741 148 E HN 0.351 nan 8.360 nan 0.000 0.458 149 L N -0.562 120.688 121.223 0.045 0.000 2.599 149 L HA 0.149 4.491 4.340 0.003 0.000 0.230 149 L C 1.427 178.321 176.870 0.040 0.000 1.141 149 L CA 0.268 55.121 54.840 0.021 0.000 0.877 149 L CB -0.174 41.872 42.059 -0.022 0.000 1.009 149 L HN 0.222 nan 8.230 nan 0.000 0.447 150 G N 0.555 109.387 108.800 0.053 0.000 2.203 150 G HA2 -0.365 3.597 3.960 0.003 0.000 0.263 150 G HA3 -0.365 3.597 3.960 0.003 0.000 0.263 150 G C 0.320 175.256 174.900 0.059 0.000 1.012 150 G CA 0.058 45.182 45.100 0.040 0.000 0.749 150 G HN 0.349 nan 8.290 nan 0.000 0.512 151 F N 2.188 122.074 119.950 -0.107 0.000 2.575 151 F HA 0.271 4.800 4.527 0.004 0.000 0.380 151 F C 2.064 177.803 175.800 -0.102 0.000 1.153 151 F CA -0.014 57.879 58.000 -0.178 0.000 1.360 151 F CB -0.390 38.361 39.000 -0.415 0.000 1.722 151 F HN 0.563 nan 8.300 nan 0.000 0.647 152 Q N 1.038 120.695 119.800 -0.238 0.000 2.062 152 Q HA -0.070 4.272 4.340 0.003 0.000 0.209 152 Q C 1.342 177.096 176.000 -0.410 0.000 0.996 152 Q CA 1.636 57.294 55.803 -0.241 0.000 0.859 152 Q CB -0.913 27.746 28.738 -0.133 0.000 0.920 152 Q HN 0.466 nan 8.270 nan 0.000 0.415 153 G N 0.000 108.487 108.800 -0.522 0.000 5.446 153 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 153 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 153 G CA 0.000 44.777 45.100 -0.539 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925