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 1c9k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MILVTGGARS GKSRHAEALI GDAPQVLYIA TSQIXXXXXX ARIQHHKDGR DATA SEQUENCE PAHWRTAECW RHLDTLITAD LAPDDAILLE CITTMVTNLL FALXXXXDPE DATA SEQUENCE QWDYAAMERA IDDEIQILIA ACQRCPAKVV LVTNEVGMGI VPENRLARHF DATA SEQUENCE RDIAGRVNQR LAAAADEVWL VVSGIGVKIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.337 176.300 0.062 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 I N 2.019 122.637 120.570 0.081 0.000 2.466 2 I HA 0.636 4.805 4.170 -0.001 0.000 0.289 2 I C -1.577 174.619 176.117 0.132 0.000 1.026 2 I CA -0.951 60.432 61.300 0.139 0.000 1.078 2 I CB 1.977 40.089 38.000 0.185 0.000 1.249 2 I HN 0.727 nan 8.210 nan 0.000 0.429 3 L N 8.036 129.352 121.223 0.156 0.000 2.296 3 L HA 0.658 4.998 4.340 -0.001 0.000 0.286 3 L C -0.948 176.050 176.870 0.214 0.000 1.023 3 L CA -0.320 54.602 54.840 0.136 0.000 0.812 3 L CB 1.612 43.724 42.059 0.089 0.000 1.223 3 L HN 0.362 nan 8.230 nan 0.000 0.421 4 V N 4.720 124.744 119.914 0.183 0.000 2.443 4 V HA 0.589 4.708 4.120 -0.001 0.000 0.293 4 V C -0.010 176.165 176.094 0.136 0.000 1.021 4 V CA -0.331 62.096 62.300 0.213 0.000 0.848 4 V CB 1.649 33.600 31.823 0.213 0.000 0.998 4 V HN 0.903 nan 8.190 nan 0.000 0.424 5 T N 2.984 117.611 114.554 0.121 0.000 2.907 5 T HA 0.958 5.307 4.350 -0.001 0.000 0.290 5 T C -0.163 174.575 174.700 0.063 0.000 1.066 5 T CA 0.303 62.451 62.100 0.080 0.000 1.012 5 T CB 1.913 70.818 68.868 0.062 0.000 1.184 5 T HN 1.314 nan 8.240 nan 0.000 0.522 6 G N -0.180 108.650 108.800 0.050 0.000 2.324 6 G HA2 0.479 4.438 3.960 -0.001 0.000 0.293 6 G HA3 0.479 4.438 3.960 -0.001 0.000 0.293 6 G C -0.308 174.617 174.900 0.041 0.000 1.297 6 G CA -0.126 44.997 45.100 0.039 0.000 0.853 6 G HN 0.962 nan 8.290 nan 0.000 0.535 7 G N -0.900 107.921 108.800 0.035 0.000 2.557 7 G HA2 0.704 4.664 3.960 -0.001 0.000 0.292 7 G HA3 0.704 4.664 3.960 -0.001 0.000 0.292 7 G C 0.663 175.587 174.900 0.041 0.000 1.237 7 G CA 0.584 45.707 45.100 0.038 0.000 0.978 7 G HN 1.858 nan 8.290 nan 0.000 0.498 8 A N 0.307 123.152 122.820 0.041 0.000 2.515 8 A HA 0.439 4.759 4.320 -0.001 0.000 0.263 8 A C 1.096 178.699 177.584 0.033 0.000 1.096 8 A CA 0.069 52.130 52.037 0.039 0.000 0.769 8 A CB -0.196 18.825 19.000 0.036 0.000 1.040 8 A HN 0.830 nan 8.150 nan 0.000 0.505 9 R N 1.121 121.642 120.500 0.035 0.000 3.418 9 R HA -0.150 4.190 4.340 -0.001 0.000 0.274 9 R C 0.912 177.229 176.300 0.028 0.000 1.108 9 R CA 1.074 57.192 56.100 0.031 0.000 0.741 9 R CB -2.522 27.793 30.300 0.024 0.000 1.223 9 R HN 1.229 nan 8.270 nan 0.000 0.434 10 S N -1.930 113.789 115.700 0.031 0.000 2.556 10 S HA 0.252 4.722 4.470 -0.001 0.000 0.216 10 S C 1.237 175.853 174.600 0.026 0.000 0.970 10 S CA 0.657 58.872 58.200 0.026 0.000 0.912 10 S CB 1.074 64.290 63.200 0.026 0.000 0.790 10 S HN 0.961 nan 8.310 nan 0.000 0.504 11 G N 2.978 111.799 108.800 0.035 0.000 2.160 11 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.244 11 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.244 11 G C 0.691 175.628 174.900 0.062 0.000 1.022 11 G CA 0.452 45.578 45.100 0.043 0.000 0.741 11 G HN 0.692 nan 8.290 nan 0.000 0.508 12 K N -0.471 119.968 120.400 0.064 0.000 2.167 12 K HA 0.102 4.422 4.320 -0.001 0.000 0.203 12 K C 2.198 178.873 176.600 0.125 0.000 1.052 12 K CA 1.483 57.823 56.287 0.087 0.000 0.956 12 K CB -0.311 32.233 32.500 0.073 0.000 0.735 12 K HN 0.238 nan 8.250 nan 0.000 0.451 13 S N 1.927 117.690 115.700 0.105 0.000 2.356 13 S HA -0.172 4.298 4.470 -0.001 0.000 0.223 13 S C 2.002 176.665 174.600 0.105 0.000 1.032 13 S CA 1.757 60.026 58.200 0.116 0.000 1.005 13 S CB -0.316 62.954 63.200 0.116 0.000 0.867 13 S HN 0.509 nan 8.310 nan 0.000 0.449 14 R N 1.422 121.972 120.500 0.084 0.000 2.091 14 R HA -0.166 4.173 4.340 -0.001 0.000 0.238 14 R C 2.062 178.387 176.300 0.041 0.000 1.136 14 R CA 2.260 58.395 56.100 0.057 0.000 0.959 14 R CB -1.058 29.267 30.300 0.043 0.000 0.856 14 R HN 0.563 nan 8.270 nan 0.000 0.437 15 H N -0.085 118.959 119.070 -0.042 0.000 2.353 15 H HA 0.061 4.616 4.556 -0.001 0.000 0.300 15 H C 1.798 177.051 175.328 -0.124 0.000 1.090 15 H CA 2.225 58.203 56.048 -0.117 0.000 1.327 15 H CB -0.367 29.304 29.762 -0.151 0.000 1.383 15 H HN 0.379 nan 8.280 nan 0.000 0.508 16 A N 0.942 123.732 122.820 -0.050 0.000 1.851 16 A HA -0.221 4.098 4.320 -0.001 0.000 0.216 16 A C 2.242 179.799 177.584 -0.046 0.000 1.195 16 A CA 1.904 53.902 52.037 -0.064 0.000 0.622 16 A CB -0.681 18.355 19.000 0.061 0.000 0.831 16 A HN 0.693 nan 8.150 nan 0.000 0.444 17 E N -0.383 119.855 120.200 0.063 0.000 2.219 17 E HA -0.170 4.180 4.350 -0.001 0.000 0.198 17 E C 2.144 178.784 176.600 0.066 0.000 0.998 17 E CA 0.887 57.386 56.400 0.166 0.000 0.818 17 E CB -0.282 29.520 29.700 0.170 0.000 0.741 17 E HN 0.648 nan 8.360 nan 0.000 0.477 18 A N 0.721 123.496 122.820 -0.074 0.000 1.968 18 A HA -0.083 4.237 4.320 -0.001 0.000 0.217 18 A C 2.105 179.584 177.584 -0.175 0.000 1.169 18 A CA 0.717 52.672 52.037 -0.135 0.000 0.638 18 A CB -0.303 18.573 19.000 -0.206 0.000 0.812 18 A HN 0.109 nan 8.150 nan 0.000 0.446 19 L N -0.110 120.959 121.223 -0.257 0.000 2.156 19 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 19 L C 2.227 179.059 176.870 -0.063 0.000 1.095 19 L CA 0.400 55.117 54.840 -0.205 0.000 0.770 19 L CB -0.464 41.441 42.059 -0.256 0.000 0.914 19 L HN 0.267 nan 8.230 nan 0.000 0.439 20 I N 0.088 120.652 120.570 -0.009 0.000 2.118 20 I HA -0.179 3.990 4.170 -0.001 0.000 0.241 20 I C 1.783 177.956 176.117 0.094 0.000 1.070 20 I CA 1.604 62.939 61.300 0.058 0.000 1.327 20 I CB -1.952 36.133 38.000 0.142 0.000 1.034 20 I HN 0.432 nan 8.210 nan 0.000 0.405 21 G N 2.063 110.928 108.800 0.107 0.000 2.539 21 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.256 21 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.256 21 G C 0.037 175.033 174.900 0.160 0.000 1.233 21 G CA 0.412 45.569 45.100 0.095 0.000 0.936 21 G HN 0.494 nan 8.290 nan 0.000 0.571 22 D N 0.873 121.338 120.400 0.109 0.000 2.676 22 D HA 0.531 5.171 4.640 -0.001 0.000 0.239 22 D C 0.969 177.343 176.300 0.124 0.000 1.213 22 D CA 0.660 54.718 54.000 0.098 0.000 0.835 22 D CB -0.279 40.539 40.800 0.029 0.000 1.009 22 D HN 1.158 nan 8.370 nan 0.000 0.479 23 A N 1.794 124.735 122.820 0.201 0.000 2.496 23 A HA 0.217 4.537 4.320 -0.001 0.000 0.278 23 A C -0.988 176.771 177.584 0.291 0.000 1.137 23 A CA -0.901 51.247 52.037 0.184 0.000 0.805 23 A CB 0.294 19.372 19.000 0.131 0.000 1.077 23 A HN 0.109 nan 8.150 nan 0.000 0.513 24 P HA -0.157 nan 4.420 nan 0.000 0.216 24 P C 0.714 178.209 177.300 0.325 0.000 1.167 24 P CA 2.496 65.695 63.100 0.165 0.000 0.914 24 P CB 0.045 31.796 31.700 0.084 0.000 0.793 25 Q N -0.188 119.730 119.800 0.197 0.000 2.333 25 Q HA 0.615 4.955 4.340 -0.001 0.000 0.268 25 Q C -1.082 174.911 176.000 -0.011 0.000 1.007 25 Q CA -0.735 55.145 55.803 0.128 0.000 0.810 25 Q CB 1.669 30.448 28.738 0.069 0.000 1.264 25 Q HN -0.016 nan 8.270 nan 0.000 0.452 26 V N 2.344 122.159 119.914 -0.165 0.000 2.638 26 V HA 0.717 4.837 4.120 -0.001 0.000 0.306 26 V C -0.638 175.196 176.094 -0.434 0.000 1.052 26 V CA -0.840 61.176 62.300 -0.474 0.000 0.885 26 V CB 1.684 32.739 31.823 -1.280 0.000 0.999 26 V HN 0.971 nan 8.190 nan 0.000 0.424 27 L N 4.590 125.615 121.223 -0.331 0.000 2.296 27 L HA 0.634 4.973 4.340 -0.001 0.000 0.286 27 L C -1.191 175.548 176.870 -0.218 0.000 1.023 27 L CA -0.269 54.450 54.840 -0.201 0.000 0.812 27 L CB 1.275 43.270 42.059 -0.107 0.000 1.223 27 L HN 0.702 nan 8.230 nan 0.000 0.421 28 Y N 5.981 126.147 120.300 -0.225 0.000 2.434 28 Y HA 0.583 5.132 4.550 -0.001 0.000 0.341 28 Y C -0.681 175.193 175.900 -0.042 0.000 0.965 28 Y CA -0.579 57.436 58.100 -0.142 0.000 1.205 28 Y CB 0.787 39.239 38.460 -0.014 0.000 1.121 28 Y HN 0.606 nan 8.280 nan 0.000 0.507 29 I N 6.709 127.013 120.570 -0.443 0.000 2.287 29 I HA 0.359 4.528 4.170 -0.001 0.000 0.290 29 I C -0.015 175.885 176.117 -0.361 0.000 1.069 29 I CA -0.260 60.878 61.300 -0.269 0.000 1.237 29 I CB 0.776 38.674 38.000 -0.170 0.000 1.418 29 I HN 0.757 nan 8.210 nan 0.000 0.481 30 A N 4.094 126.854 122.820 -0.100 0.000 2.316 30 A HA 0.385 4.704 4.320 -0.001 0.000 0.311 30 A C 1.221 178.889 177.584 0.140 0.000 1.339 30 A CA -0.393 51.694 52.037 0.083 0.000 0.960 30 A CB -0.105 19.105 19.000 0.350 0.000 1.152 30 A HN 0.795 nan 8.150 nan 0.000 0.547 31 T N -0.267 114.363 114.554 0.126 0.000 3.113 31 T HA 0.039 4.388 4.350 -0.001 0.000 0.256 31 T C 0.882 175.690 174.700 0.180 0.000 1.131 31 T CA 0.565 62.803 62.100 0.230 0.000 1.074 31 T CB -0.620 68.340 68.868 0.153 0.000 0.944 31 T HN 0.787 nan 8.240 nan 0.000 0.516 32 S N 1.654 117.432 115.700 0.129 0.000 2.510 32 S HA 0.231 4.701 4.470 -0.001 0.000 0.279 32 S C -0.145 174.514 174.600 0.099 0.000 1.284 32 S CA -0.852 57.390 58.200 0.069 0.000 1.059 32 S CB 0.637 63.866 63.200 0.048 0.000 0.901 32 S HN 0.468 nan 8.310 nan 0.000 0.491 33 Q N 2.152 121.966 119.800 0.023 0.000 2.296 33 Q HA 0.340 4.680 4.340 -0.001 0.000 0.262 33 Q C -0.101 175.920 176.000 0.035 0.000 0.981 33 Q CA -0.142 55.698 55.803 0.061 0.000 0.905 33 Q CB 0.703 29.412 28.738 -0.050 0.000 1.186 33 Q HN 0.682 nan 8.270 nan 0.000 0.399 42 R N 1.273 121.776 120.500 0.004 0.000 2.139 42 R HA -0.035 4.305 4.340 -0.001 0.000 0.243 42 R C 1.730 178.036 176.300 0.009 0.000 1.145 42 R CA 1.791 57.894 56.100 0.006 0.000 0.976 42 R CB -0.839 29.466 30.300 0.008 0.000 0.866 42 R HN 0.653 nan 8.270 nan 0.000 0.449 43 I N 0.560 121.138 120.570 0.014 0.000 2.500 43 I HA -0.151 4.019 4.170 -0.001 0.000 0.252 43 I C 2.721 178.841 176.117 0.005 0.000 1.142 43 I CA 1.278 62.590 61.300 0.020 0.000 1.451 43 I CB -1.466 36.554 38.000 0.035 0.000 1.093 43 I HN 0.214 nan 8.210 nan 0.000 0.430 44 Q N 0.496 120.297 119.800 0.002 0.000 2.096 44 Q HA -0.340 4.000 4.340 -0.001 0.000 0.208 44 Q C 2.341 178.330 176.000 -0.018 0.000 0.993 44 Q CA 2.825 58.625 55.803 -0.005 0.000 0.862 44 Q CB -2.207 26.529 28.738 -0.004 0.000 0.915 44 Q HN 0.797 nan 8.270 nan 0.000 0.416 45 H N -2.076 116.982 119.070 -0.019 0.000 2.428 45 H HA 0.147 4.703 4.556 -0.001 0.000 0.296 45 H C 2.260 177.560 175.328 -0.046 0.000 1.062 45 H CA 2.552 58.583 56.048 -0.030 0.000 1.350 45 H CB -1.419 28.330 29.762 -0.022 0.000 1.403 45 H HN 1.138 nan 8.280 nan 0.000 0.533 46 H N 0.707 119.752 119.070 -0.042 0.000 2.290 46 H HA -0.130 4.426 4.556 -0.001 0.000 0.298 46 H C 2.555 177.809 175.328 -0.122 0.000 1.087 46 H CA 1.781 57.788 56.048 -0.069 0.000 1.291 46 H CB -0.654 29.083 29.762 -0.043 0.000 1.369 46 H HN 0.644 nan 8.280 nan 0.000 0.492 47 K N 0.323 120.662 120.400 -0.100 0.000 2.001 47 K HA -0.130 4.189 4.320 -0.001 0.000 0.214 47 K C 2.010 178.549 176.600 -0.102 0.000 1.050 47 K CA 1.453 57.677 56.287 -0.105 0.000 0.934 47 K CB -0.210 32.257 32.500 -0.054 0.000 0.718 47 K HN 0.534 nan 8.250 nan 0.000 0.443 48 D N -0.027 120.329 120.400 -0.074 0.000 2.191 48 D HA -0.166 4.473 4.640 -0.001 0.000 0.195 48 D C 1.521 177.766 176.300 -0.092 0.000 1.003 48 D CA 1.658 55.617 54.000 -0.069 0.000 0.867 48 D CB -0.416 40.355 40.800 -0.048 0.000 0.926 48 D HN 0.476 nan 8.370 nan 0.000 0.450 49 G N -0.359 108.373 108.800 -0.113 0.000 3.609 49 G HA2 0.111 4.071 3.960 -0.001 0.000 0.280 49 G HA3 0.111 4.071 3.960 -0.001 0.000 0.280 49 G C 0.318 175.085 174.900 -0.222 0.000 1.155 49 G CA -0.483 44.533 45.100 -0.140 0.000 0.876 49 G HN 0.013 nan 8.290 nan 0.000 0.535 50 R N 1.266 121.622 120.500 -0.240 0.000 2.295 50 R HA 0.416 4.756 4.340 -0.001 0.000 0.324 50 R C -2.140 173.943 176.300 -0.361 0.000 0.968 50 R CA -1.654 54.231 56.100 -0.359 0.000 0.837 50 R CB 1.508 31.654 30.300 -0.257 0.000 1.133 50 R HN 0.031 nan 8.270 nan 0.000 0.450 51 P HA -0.082 nan 4.420 nan 0.000 0.270 51 P C -0.107 177.092 177.300 -0.168 0.000 1.216 51 P CA 0.161 63.010 63.100 -0.417 0.000 0.788 51 P CB 0.611 31.968 31.700 -0.571 0.000 0.883 52 A N 1.192 124.037 122.820 0.041 0.000 1.897 52 A HA -0.173 4.147 4.320 -0.001 0.000 0.215 52 A C 1.621 179.316 177.584 0.185 0.000 1.181 52 A CA 1.699 53.799 52.037 0.105 0.000 0.620 52 A CB -1.738 17.323 19.000 0.102 0.000 0.821 52 A HN 0.845 nan 8.150 nan 0.000 0.443 53 H N -5.124 114.023 119.070 0.128 0.000 2.592 53 H HA 0.289 4.844 4.556 -0.001 0.000 0.291 53 H C -0.914 174.655 175.328 0.403 0.000 1.052 53 H CA -0.555 55.620 56.048 0.211 0.000 1.175 53 H CB -0.229 29.649 29.762 0.192 0.000 1.378 53 H HN 0.436 nan 8.280 nan 0.000 0.576 54 W N 1.518 122.604 121.300 -0.358 0.000 2.475 54 W HA 0.595 5.254 4.660 -0.001 0.000 0.320 54 W C -0.001 176.456 176.519 -0.102 0.000 1.022 54 W CA -1.082 56.096 57.345 -0.278 0.000 1.240 54 W CB 0.751 30.029 29.460 -0.302 0.000 1.328 54 W HN 0.301 nan 8.180 nan 0.000 0.439 55 R N 0.662 121.222 120.500 0.101 0.000 2.536 55 R HA 0.893 5.232 4.340 -0.001 0.000 0.279 55 R C -0.375 175.993 176.300 0.113 0.000 1.001 55 R CA -0.503 55.651 56.100 0.089 0.000 1.027 55 R CB 0.873 31.204 30.300 0.051 0.000 1.096 55 R HN 0.381 nan 8.270 nan 0.000 0.502 56 T N 0.871 115.502 114.554 0.129 0.000 2.797 56 T HA 0.646 4.996 4.350 -0.001 0.000 0.279 56 T C -0.616 174.159 174.700 0.126 0.000 0.991 56 T CA -0.014 62.201 62.100 0.192 0.000 0.979 56 T CB 1.516 70.508 68.868 0.208 0.000 0.943 56 T HN 0.956 nan 8.240 nan 0.000 0.444 57 A N 3.253 126.141 122.820 0.113 0.000 2.293 57 A HA 0.480 4.800 4.320 -0.001 0.000 0.312 57 A C 0.161 177.784 177.584 0.066 0.000 1.309 57 A CA -0.736 51.335 52.037 0.057 0.000 0.839 57 A CB 0.339 19.347 19.000 0.012 0.000 1.155 57 A HN 0.825 nan 8.150 nan 0.000 0.501 58 E N 1.740 121.982 120.200 0.070 0.000 1.814 58 E HA 0.320 4.669 4.350 -0.001 0.000 0.264 58 E C -0.336 176.282 176.600 0.031 0.000 1.179 58 E CA -0.061 56.392 56.400 0.087 0.000 0.972 58 E CB 0.110 29.871 29.700 0.101 0.000 1.077 58 E HN 0.727 nan 8.360 nan 0.000 0.417 59 C N 1.630 120.947 119.300 0.029 0.000 3.170 59 C HA 0.599 5.058 4.460 -0.001 0.000 0.319 59 C C -0.452 174.553 174.990 0.026 0.000 1.260 59 C CA -0.849 58.103 59.018 -0.110 0.000 1.374 59 C CB 0.836 28.492 27.740 -0.140 0.000 1.739 59 C HN 0.911 nan 8.230 nan 0.000 0.479 60 W N 1.012 122.324 121.300 0.020 0.000 2.252 60 W HA 0.470 5.130 4.660 -0.001 0.000 0.338 60 W C 0.085 176.610 176.519 0.010 0.000 0.914 60 W CA -0.466 56.888 57.345 0.015 0.000 1.754 60 W CB -0.446 29.032 29.460 0.029 0.000 1.135 60 W HN 0.672 nan 8.180 nan 0.000 0.531 61 R N 0.423 120.866 120.500 -0.096 0.000 2.740 61 R HA 0.201 4.540 4.340 -0.001 0.000 0.273 61 R C -0.746 175.542 176.300 -0.020 0.000 0.998 61 R CA -1.316 54.739 56.100 -0.076 0.000 0.900 61 R CB 1.210 31.430 30.300 -0.133 0.000 1.223 61 R HN 0.164 nan 8.270 nan 0.000 0.466 62 H N 1.677 120.719 119.070 -0.046 0.000 2.499 62 H HA -0.164 4.392 4.556 -0.001 0.000 0.321 62 H C 1.011 176.315 175.328 -0.040 0.000 1.026 62 H CA 0.453 56.477 56.048 -0.041 0.000 1.077 62 H CB -1.007 28.723 29.762 -0.053 0.000 1.612 62 H HN 0.459 nan 8.280 nan 0.000 0.374 63 L N 0.608 121.831 121.223 0.001 0.000 2.313 63 L HA -0.095 4.244 4.340 -0.001 0.000 0.214 63 L C 2.232 179.105 176.870 0.006 0.000 1.119 63 L CA 1.080 55.918 54.840 -0.003 0.000 0.809 63 L CB -0.226 41.823 42.059 -0.017 0.000 0.933 63 L HN 0.610 nan 8.230 nan 0.000 0.449 64 D N -1.425 118.987 120.400 0.020 0.000 2.311 64 D HA -0.204 4.435 4.640 -0.001 0.000 0.212 64 D C 1.775 178.094 176.300 0.032 0.000 0.972 64 D CA 1.169 55.186 54.000 0.028 0.000 0.887 64 D CB -0.414 40.414 40.800 0.046 0.000 0.915 64 D HN 0.103 nan 8.370 nan 0.000 0.497 65 T N -0.236 114.344 114.554 0.042 0.000 3.055 65 T HA 0.120 4.470 4.350 -0.001 0.000 0.265 65 T C 1.764 176.464 174.700 0.001 0.000 1.111 65 T CA 0.383 62.496 62.100 0.020 0.000 1.118 65 T CB 0.081 68.963 68.868 0.022 0.000 0.909 65 T HN 0.176 nan 8.240 nan 0.000 0.501 66 L N -0.855 120.366 121.223 -0.004 0.000 2.685 66 L HA 0.472 4.812 4.340 -0.001 0.000 0.235 66 L C 0.290 177.147 176.870 -0.022 0.000 1.070 66 L CA 0.112 54.942 54.840 -0.017 0.000 0.888 66 L CB 0.487 42.532 42.059 -0.025 0.000 1.203 66 L HN 0.048 nan 8.230 nan 0.000 0.499 67 I N 0.784 121.344 120.570 -0.017 0.000 2.241 67 I HA 0.117 4.287 4.170 -0.001 0.000 0.294 67 I C -0.092 176.018 176.117 -0.011 0.000 1.145 67 I CA 0.187 61.475 61.300 -0.020 0.000 1.261 67 I CB 0.541 38.529 38.000 -0.021 0.000 1.475 67 I HN -0.015 nan 8.210 nan 0.000 0.533 68 T N 3.410 117.957 114.554 -0.012 0.000 2.928 68 T HA 0.328 4.677 4.350 -0.001 0.000 0.284 68 T C 1.295 175.991 174.700 -0.007 0.000 1.008 68 T CA -0.301 61.794 62.100 -0.008 0.000 1.057 68 T CB 1.950 70.813 68.868 -0.008 0.000 1.018 68 T HN 0.618 nan 8.240 nan 0.000 0.493 69 A N 1.670 124.488 122.820 -0.004 0.000 2.015 69 A HA -0.055 4.264 4.320 -0.001 0.000 0.219 69 A C 1.787 179.369 177.584 -0.003 0.000 1.163 69 A CA 1.832 53.867 52.037 -0.003 0.000 0.646 69 A CB -0.592 18.407 19.000 -0.001 0.000 0.806 69 A HN 0.944 nan 8.150 nan 0.000 0.448 70 D N -1.311 119.087 120.400 -0.003 0.000 2.323 70 D HA 0.038 4.677 4.640 -0.001 0.000 0.209 70 D C 0.457 176.755 176.300 -0.004 0.000 0.973 70 D CA -0.209 53.789 54.000 -0.003 0.000 0.874 70 D CB -0.255 40.544 40.800 -0.002 0.000 0.930 70 D HN 0.131 nan 8.370 nan 0.000 0.521 71 L N 1.432 122.651 121.223 -0.007 0.000 2.593 71 L HA 0.160 4.500 4.340 -0.001 0.000 0.287 71 L C 0.693 177.559 176.870 -0.006 0.000 1.243 71 L CA -0.454 54.381 54.840 -0.009 0.000 0.890 71 L CB -0.669 41.381 42.059 -0.016 0.000 1.134 71 L HN 0.213 nan 8.230 nan 0.000 0.502 72 A N 7.714 130.532 122.820 -0.004 0.000 2.492 72 A HA 0.383 4.702 4.320 -0.001 0.000 0.254 72 A C -1.124 176.460 177.584 -0.000 0.000 1.091 72 A CA -0.936 51.101 52.037 0.001 0.000 0.768 72 A CB -0.247 18.756 19.000 0.005 0.000 1.028 72 A HN 0.723 nan 8.150 nan 0.000 0.498 73 P HA -0.217 nan 4.420 nan 0.000 0.216 73 P C 0.584 177.888 177.300 0.006 0.000 1.157 73 P CA 1.802 64.905 63.100 0.004 0.000 0.880 73 P CB 0.086 31.790 31.700 0.007 0.000 0.791 74 D N -1.055 119.351 120.400 0.010 0.000 2.378 74 D HA -0.029 4.610 4.640 -0.001 0.000 0.227 74 D C 0.253 176.564 176.300 0.018 0.000 1.012 74 D CA 0.545 54.555 54.000 0.016 0.000 0.905 74 D CB -0.198 40.613 40.800 0.019 0.000 0.895 74 D HN 0.164 nan 8.370 nan 0.000 0.532 75 D N -0.488 119.917 120.400 0.007 0.000 2.326 75 D HA 0.616 5.255 4.640 -0.001 0.000 0.251 75 D C -0.328 175.955 176.300 -0.028 0.000 1.023 75 D CA -0.415 53.583 54.000 -0.004 0.000 0.966 75 D CB 1.860 42.655 40.800 -0.009 0.000 1.156 75 D HN 0.005 nan 8.370 nan 0.000 0.494 76 A N 0.605 123.385 122.820 -0.067 0.000 2.566 76 A HA 0.756 5.076 4.320 -0.001 0.000 0.292 76 A C -1.165 176.319 177.584 -0.167 0.000 1.112 76 A CA -0.567 51.410 52.037 -0.100 0.000 0.707 76 A CB 1.179 20.122 19.000 -0.095 0.000 1.302 76 A HN 0.466 nan 8.150 nan 0.000 0.409 77 I N 0.591 121.070 120.570 -0.153 0.000 2.509 77 I HA 0.456 4.625 4.170 -0.001 0.000 0.293 77 I C -0.879 175.124 176.117 -0.190 0.000 1.020 77 I CA -0.363 60.831 61.300 -0.177 0.000 1.088 77 I CB 1.974 39.903 38.000 -0.119 0.000 1.267 77 I HN 0.529 nan 8.210 nan 0.000 0.430 78 L N 7.021 128.095 121.223 -0.249 0.000 2.342 78 L HA 0.553 4.892 4.340 -0.001 0.000 0.276 78 L C -1.372 175.328 176.870 -0.283 0.000 0.997 78 L CA -0.683 54.027 54.840 -0.217 0.000 0.838 78 L CB 1.563 43.500 42.059 -0.204 0.000 1.224 78 L HN 0.557 nan 8.230 nan 0.000 0.416 79 L N 4.974 126.081 121.223 -0.194 0.000 2.282 79 L HA 0.487 4.827 4.340 -0.001 0.000 0.288 79 L C -0.674 176.088 176.870 -0.180 0.000 1.033 79 L CA -0.082 54.633 54.840 -0.208 0.000 0.807 79 L CB 1.341 43.336 42.059 -0.108 0.000 1.209 79 L HN 0.646 nan 8.230 nan 0.000 0.423 80 E N 4.948 125.001 120.200 -0.245 0.000 2.361 80 E HA 0.385 4.734 4.350 -0.001 0.000 0.270 80 E C -1.589 174.991 176.600 -0.034 0.000 0.911 80 E CA -0.647 55.688 56.400 -0.109 0.000 0.818 80 E CB 1.286 30.939 29.700 -0.078 0.000 1.332 80 E HN 0.789 nan 8.360 nan 0.000 0.402 81 C N 2.264 121.576 119.300 0.021 0.000 3.171 81 C HA 0.538 4.998 4.460 -0.001 0.000 0.308 81 C C 1.692 176.711 174.990 0.048 0.000 1.334 81 C CA -0.890 58.146 59.018 0.030 0.000 1.473 81 C CB 0.255 28.028 27.740 0.056 0.000 1.866 81 C HN 0.736 nan 8.230 nan 0.000 0.465 82 I N 2.062 122.663 120.570 0.051 0.000 2.208 82 I HA -0.179 3.990 4.170 -0.001 0.000 0.245 82 I C 2.696 178.868 176.117 0.091 0.000 1.097 82 I CA 2.732 64.069 61.300 0.062 0.000 1.363 82 I CB -1.341 36.689 38.000 0.050 0.000 1.051 82 I HN 0.990 nan 8.210 nan 0.000 0.413 83 T N -1.956 112.667 114.554 0.115 0.000 2.788 83 T HA -0.145 4.204 4.350 -0.001 0.000 0.268 83 T C 1.877 176.699 174.700 0.203 0.000 1.044 83 T CA 1.792 64.014 62.100 0.203 0.000 1.139 83 T CB -0.880 68.136 68.868 0.247 0.000 0.867 83 T HN 0.218 nan 8.240 nan 0.000 0.454 84 T N 1.951 116.565 114.554 0.101 0.000 2.674 84 T HA -0.006 4.343 4.350 -0.001 0.000 0.265 84 T C 1.887 176.573 174.700 -0.024 0.000 1.039 84 T CA 1.499 63.610 62.100 0.019 0.000 1.150 84 T CB -0.461 68.411 68.868 0.007 0.000 0.864 84 T HN 0.359 nan 8.240 nan 0.000 0.427 85 M N 0.931 120.547 119.600 0.026 0.000 2.106 85 M HA -0.158 4.321 4.480 -0.001 0.000 0.259 85 M C 2.135 178.465 176.300 0.050 0.000 1.068 85 M CA 1.628 56.957 55.300 0.048 0.000 1.100 85 M CB -0.362 32.313 32.600 0.125 0.000 1.351 85 M HN 0.105 nan 8.290 nan 0.000 0.404 86 V N 0.167 120.148 119.914 0.112 0.000 2.255 86 V HA -0.297 3.822 4.120 -0.001 0.000 0.247 86 V C 2.296 178.505 176.094 0.192 0.000 1.051 86 V CA 2.468 64.870 62.300 0.170 0.000 1.018 86 V CB -1.336 30.622 31.823 0.224 0.000 0.641 86 V HN 0.562 nan 8.190 nan 0.000 0.445 87 T N 0.704 115.378 114.554 0.200 0.000 2.635 87 T HA -0.215 4.135 4.350 -0.001 0.000 0.267 87 T C 1.799 176.626 174.700 0.210 0.000 1.040 87 T CA 1.935 64.154 62.100 0.200 0.000 1.156 87 T CB -0.461 68.429 68.868 0.036 0.000 0.863 87 T HN 0.482 nan 8.240 nan 0.000 0.430 88 N N 1.230 119.849 118.700 -0.135 0.000 2.166 88 N HA 0.009 4.748 4.740 -0.001 0.000 0.186 88 N C 1.913 177.281 175.510 -0.237 0.000 1.019 88 N CA 0.734 53.507 53.050 -0.463 0.000 0.856 88 N CB -0.620 36.930 38.487 -1.562 0.000 0.993 88 N HN 0.343 nan 8.380 nan 0.000 0.426 89 L N 0.607 121.791 121.223 -0.065 0.000 1.989 89 L HA -0.138 4.201 4.340 -0.001 0.000 0.211 89 L C 2.339 179.229 176.870 0.034 0.000 1.071 89 L CA 0.916 55.805 54.840 0.081 0.000 0.749 89 L CB -0.464 41.667 42.059 0.120 0.000 0.890 89 L HN 0.111 nan 8.230 nan 0.000 0.431 90 L N -1.362 119.877 121.223 0.027 0.000 2.012 90 L HA -0.263 4.077 4.340 -0.001 0.000 0.210 90 L C 2.409 179.081 176.870 -0.329 0.000 1.073 90 L CA 1.595 56.373 54.840 -0.103 0.000 0.748 90 L CB -0.389 41.675 42.059 0.007 0.000 0.891 90 L HN 0.106 nan 8.230 nan 0.000 0.431 91 F N -0.851 119.093 119.950 -0.009 0.000 2.333 91 F HA -0.197 4.329 4.527 -0.001 0.000 0.300 91 F C 2.364 178.105 175.800 -0.097 0.000 1.083 91 F CA 0.827 58.828 58.000 0.002 0.000 1.395 91 F CB -0.555 38.478 39.000 0.055 0.000 1.056 91 F HN 0.074 nan 8.300 nan 0.000 0.529 92 A N 0.773 123.632 122.820 0.065 0.000 1.841 92 A HA 0.002 4.322 4.320 -0.001 0.000 0.214 92 A C 1.386 178.925 177.584 -0.075 0.000 1.195 92 A CA 0.630 52.717 52.037 0.083 0.000 0.611 92 A CB -1.055 18.069 19.000 0.207 0.000 0.835 92 A HN 0.198 nan 8.150 nan 0.000 0.443 99 P HA -0.227 nan 4.420 nan 0.000 0.221 99 P C 0.935 177.629 177.300 -1.011 0.000 1.145 99 P CA 1.250 63.000 63.100 -2.250 0.000 0.812 99 P CB 0.412 31.317 31.700 -1.325 0.000 0.755 100 E N -0.208 119.736 120.200 -0.427 0.000 2.102 100 E HA -0.117 4.233 4.350 -0.001 0.000 0.190 100 E C 1.593 178.189 176.600 -0.007 0.000 0.971 100 E CA 0.262 56.592 56.400 -0.117 0.000 0.821 100 E CB -0.053 29.614 29.700 -0.056 0.000 0.777 100 E HN 0.368 nan 8.360 nan 0.000 0.460 101 Q N 0.084 119.905 119.800 0.034 0.000 2.259 101 Q HA 0.009 4.348 4.340 -0.001 0.000 0.228 101 Q C -0.995 175.163 176.000 0.264 0.000 0.909 101 Q CA -0.274 55.607 55.803 0.129 0.000 0.948 101 Q CB -0.151 28.660 28.738 0.122 0.000 1.041 101 Q HN 0.046 nan 8.270 nan 0.000 0.445 102 W N 1.564 122.707 121.300 -0.261 0.000 2.433 102 W HA 0.256 4.915 4.660 -0.001 0.000 0.315 102 W C -0.274 175.889 176.519 -0.594 0.000 1.087 102 W CA -1.710 55.307 57.345 -0.547 0.000 1.205 102 W CB 1.054 29.908 29.460 -1.010 0.000 1.288 102 W HN 0.175 nan 8.180 nan 0.000 0.504 103 D N 2.380 122.627 120.400 -0.256 0.000 2.563 103 D HA 0.050 4.690 4.640 -0.001 0.000 0.222 103 D C 0.849 177.033 176.300 -0.193 0.000 1.145 103 D CA -0.228 53.669 54.000 -0.173 0.000 1.001 103 D CB -0.245 40.494 40.800 -0.102 0.000 1.049 103 D HN 0.266 nan 8.370 nan 0.000 0.515 104 Y N 2.098 122.353 120.300 -0.074 0.000 2.096 104 Y HA -0.335 4.214 4.550 -0.001 0.000 0.278 104 Y C 2.574 178.442 175.900 -0.053 0.000 1.192 104 Y CA 1.662 59.697 58.100 -0.109 0.000 1.143 104 Y CB -0.650 37.595 38.460 -0.357 0.000 0.963 104 Y HN 0.475 nan 8.280 nan 0.000 0.505 105 A N 0.127 122.995 122.820 0.080 0.000 1.917 105 A HA -0.223 4.097 4.320 -0.001 0.000 0.219 105 A C 2.438 180.036 177.584 0.023 0.000 1.182 105 A CA 2.238 54.308 52.037 0.055 0.000 0.633 105 A CB -1.302 17.722 19.000 0.040 0.000 0.819 105 A HN 0.481 nan 8.150 nan 0.000 0.448 106 A N -1.193 121.621 122.820 -0.010 0.000 1.897 106 A HA 0.013 4.333 4.320 -0.001 0.000 0.215 106 A C 2.237 179.794 177.584 -0.044 0.000 1.181 106 A CA 1.644 53.661 52.037 -0.034 0.000 0.620 106 A CB -0.465 18.497 19.000 -0.062 0.000 0.821 106 A HN 0.501 nan 8.150 nan 0.000 0.443 107 M N -0.828 118.734 119.600 -0.065 0.000 2.065 107 M HA -0.202 4.278 4.480 -0.001 0.000 0.259 107 M C 2.226 178.524 176.300 -0.004 0.000 1.069 107 M CA 2.071 57.327 55.300 -0.072 0.000 1.110 107 M CB -0.333 32.205 32.600 -0.104 0.000 1.328 107 M HN 0.581 nan 8.290 nan 0.000 0.405 108 E N 0.210 120.436 120.200 0.043 0.000 2.097 108 E HA -0.264 4.085 4.350 -0.001 0.000 0.196 108 E C 2.004 178.620 176.600 0.027 0.000 1.000 108 E CA 1.587 58.020 56.400 0.055 0.000 0.804 108 E CB 0.010 29.757 29.700 0.079 0.000 0.740 108 E HN 0.469 nan 8.360 nan 0.000 0.454 109 R N -0.203 120.306 120.500 0.014 0.000 2.096 109 R HA -0.119 4.221 4.340 -0.001 0.000 0.235 109 R C 2.421 178.721 176.300 0.001 0.000 1.127 109 R CA 1.124 57.227 56.100 0.006 0.000 0.968 109 R CB -0.289 30.011 30.300 0.000 0.000 0.861 109 R HN 0.149 nan 8.270 nan 0.000 0.440 110 A N 1.501 124.318 122.820 -0.006 0.000 1.898 110 A HA -0.122 4.197 4.320 -0.001 0.000 0.216 110 A C 2.137 179.723 177.584 0.002 0.000 1.181 110 A CA 1.071 53.103 52.037 -0.007 0.000 0.620 110 A CB -0.419 18.569 19.000 -0.020 0.000 0.819 110 A HN 0.116 nan 8.150 nan 0.000 0.442 111 I N 0.221 120.799 120.570 0.012 0.000 2.118 111 I HA -0.272 3.897 4.170 -0.001 0.000 0.241 111 I C 2.298 178.425 176.117 0.015 0.000 1.070 111 I CA 2.397 63.712 61.300 0.026 0.000 1.327 111 I CB -1.131 36.893 38.000 0.041 0.000 1.034 111 I HN 0.405 nan 8.210 nan 0.000 0.405 112 D N 1.137 121.544 120.400 0.011 0.000 2.178 112 D HA -0.204 4.436 4.640 -0.001 0.000 0.201 112 D C 1.599 177.897 176.300 -0.004 0.000 0.980 112 D CA 1.232 55.234 54.000 0.004 0.000 0.842 112 D CB -0.003 40.800 40.800 0.005 0.000 0.948 112 D HN 0.240 nan 8.370 nan 0.000 0.472 113 D N 0.062 120.458 120.400 -0.006 0.000 2.123 113 D HA -0.155 4.484 4.640 -0.001 0.000 0.196 113 D C 1.831 178.111 176.300 -0.033 0.000 0.992 113 D CA 0.883 54.875 54.000 -0.014 0.000 0.833 113 D CB -0.335 40.459 40.800 -0.011 0.000 0.954 113 D HN 0.288 nan 8.370 nan 0.000 0.455 114 E N -0.205 119.972 120.200 -0.039 0.000 2.208 114 E HA -0.060 4.289 4.350 -0.001 0.000 0.193 114 E C 1.906 178.479 176.600 -0.046 0.000 0.988 114 E CA 0.292 56.651 56.400 -0.069 0.000 0.828 114 E CB 0.043 29.721 29.700 -0.038 0.000 0.763 114 E HN 0.170 nan 8.360 nan 0.000 0.478 115 I N 0.572 121.130 120.570 -0.019 0.000 2.406 115 I HA -0.152 4.018 4.170 -0.001 0.000 0.249 115 I C 1.905 178.015 176.117 -0.013 0.000 1.122 115 I CA 0.957 62.252 61.300 -0.009 0.000 1.431 115 I CB -1.032 36.969 38.000 0.001 0.000 1.087 115 I HN 0.175 nan 8.210 nan 0.000 0.424 116 Q N 0.534 120.325 119.800 -0.015 0.000 2.119 116 Q HA -0.076 4.264 4.340 -0.001 0.000 0.201 116 Q C 2.419 178.409 176.000 -0.016 0.000 0.972 116 Q CA 1.240 57.036 55.803 -0.012 0.000 0.847 116 Q CB -0.282 28.451 28.738 -0.009 0.000 0.903 116 Q HN 0.482 nan 8.270 nan 0.000 0.433 117 I N 0.436 120.987 120.570 -0.031 0.000 2.099 117 I HA -0.315 3.854 4.170 -0.001 0.000 0.239 117 I C 2.244 178.345 176.117 -0.027 0.000 1.066 117 I CA 0.914 62.192 61.300 -0.036 0.000 1.324 117 I CB -0.332 37.616 38.000 -0.088 0.000 1.037 117 I HN 0.198 nan 8.210 nan 0.000 0.401 118 L N 1.163 122.365 121.223 -0.034 0.000 1.997 118 L HA -0.266 4.074 4.340 -0.001 0.000 0.216 118 L C 2.289 179.152 176.870 -0.011 0.000 1.074 118 L CA 1.993 56.821 54.840 -0.021 0.000 0.763 118 L CB -0.733 41.316 42.059 -0.016 0.000 0.890 118 L HN 0.181 nan 8.230 nan 0.000 0.434 119 I N -0.405 120.160 120.570 -0.009 0.000 2.099 119 I HA -0.335 3.834 4.170 -0.001 0.000 0.239 119 I C 2.633 178.748 176.117 -0.003 0.000 1.066 119 I CA 1.485 62.783 61.300 -0.004 0.000 1.324 119 I CB -0.797 37.201 38.000 -0.003 0.000 1.037 119 I HN 0.396 nan 8.210 nan 0.000 0.401 120 A N 0.744 123.562 122.820 -0.004 0.000 1.908 120 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 120 A C 2.548 180.131 177.584 -0.001 0.000 1.181 120 A CA 2.076 54.112 52.037 -0.001 0.000 0.627 120 A CB -0.975 18.025 19.000 0.000 0.000 0.818 120 A HN 0.474 nan 8.150 nan 0.000 0.445 121 A N -0.550 122.268 122.820 -0.002 0.000 1.873 121 A HA -0.255 4.064 4.320 -0.001 0.000 0.218 121 A C 2.243 179.825 177.584 -0.004 0.000 1.193 121 A CA 1.900 53.936 52.037 -0.002 0.000 0.629 121 A CB -1.500 17.498 19.000 -0.004 0.000 0.826 121 A HN 0.778 nan 8.150 nan 0.000 0.447 122 C N -1.101 118.196 119.300 -0.005 0.000 2.449 122 C HA 0.027 4.486 4.460 -0.001 0.000 0.283 122 C C 2.554 177.543 174.990 -0.000 0.000 1.453 122 C CA 0.885 59.901 59.018 -0.004 0.000 1.779 122 C CB -1.609 26.130 27.740 -0.002 0.000 1.779 122 C HN 0.681 nan 8.230 nan 0.000 0.546 123 Q N 0.552 120.352 119.800 0.000 0.000 2.311 123 Q HA 0.035 4.375 4.340 -0.001 0.000 0.203 123 Q C 2.079 178.080 176.000 0.001 0.000 0.954 123 Q CA 1.012 56.816 55.803 0.002 0.000 0.885 123 Q CB 0.082 28.820 28.738 0.001 0.000 0.963 123 Q HN 0.675 nan 8.270 nan 0.000 0.471 124 R N -2.020 118.481 120.500 0.000 0.000 2.535 124 R HA 0.304 4.644 4.340 -0.001 0.000 0.323 124 R C -0.500 175.800 176.300 -0.001 0.000 0.979 124 R CA -0.237 55.863 56.100 0.000 0.000 1.120 124 R CB 0.369 30.670 30.300 0.001 0.000 1.306 124 R HN 0.017 nan 8.270 nan 0.000 0.540 125 C N 3.255 122.553 119.300 -0.003 0.000 2.415 125 C HA 0.367 4.827 4.460 -0.001 0.000 0.369 125 C C -1.292 173.696 174.990 -0.004 0.000 1.279 125 C CA -1.923 57.091 59.018 -0.006 0.000 1.886 125 C CB 0.767 28.500 27.740 -0.011 0.000 2.468 125 C HN 0.287 nan 8.230 nan 0.000 0.553 126 P HA 0.136 nan 4.420 nan 0.000 0.245 126 P C 0.242 177.540 177.300 -0.002 0.000 1.206 126 P CA 0.600 63.699 63.100 -0.001 0.000 0.781 126 P CB 0.004 31.705 31.700 0.000 0.000 0.994 127 A N 0.445 123.260 122.820 -0.008 0.000 2.257 127 A HA 0.370 4.690 4.320 -0.001 0.000 0.289 127 A C 0.252 177.828 177.584 -0.013 0.000 1.095 127 A CA -0.642 51.388 52.037 -0.012 0.000 0.836 127 A CB 0.180 19.166 19.000 -0.023 0.000 1.111 127 A HN -0.029 nan 8.150 nan 0.000 0.497 128 K N 0.757 121.148 120.400 -0.015 0.000 2.383 128 K HA 0.375 4.695 4.320 -0.001 0.000 0.286 128 K C -1.251 175.331 176.600 -0.030 0.000 1.051 128 K CA -0.025 56.255 56.287 -0.012 0.000 0.974 128 K CB 0.153 32.648 32.500 -0.008 0.000 0.968 128 K HN 0.327 nan 8.250 nan 0.000 0.475 129 V N 5.381 125.285 119.914 -0.017 0.000 2.378 129 V HA 0.309 4.428 4.120 -0.001 0.000 0.288 129 V C -0.635 175.454 176.094 -0.008 0.000 1.016 129 V CA -0.984 61.301 62.300 -0.025 0.000 0.840 129 V CB 1.421 33.233 31.823 -0.020 0.000 0.994 129 V HN 0.535 nan 8.190 nan 0.000 0.431 130 V N 6.632 126.532 119.914 -0.025 0.000 2.448 130 V HA 0.551 4.671 4.120 -0.001 0.000 0.295 130 V C -0.319 175.768 176.094 -0.012 0.000 1.025 130 V CA -0.461 61.838 62.300 -0.002 0.000 0.859 130 V CB 1.833 33.651 31.823 -0.008 0.000 0.988 130 V HN 0.689 nan 8.190 nan 0.000 0.431 131 L N 5.153 126.387 121.223 0.018 0.000 2.346 131 L HA 0.722 5.061 4.340 -0.001 0.000 0.276 131 L C -0.660 176.234 176.870 0.040 0.000 1.006 131 L CA -0.895 53.952 54.840 0.012 0.000 0.817 131 L CB 2.070 44.139 42.059 0.017 0.000 1.272 131 L HN 0.301 nan 8.230 nan 0.000 0.421 132 V N 1.526 121.458 119.914 0.030 0.000 2.435 132 V HA 0.630 4.749 4.120 -0.001 0.000 0.290 132 V C 0.085 176.211 176.094 0.054 0.000 1.030 132 V CA -0.177 62.156 62.300 0.055 0.000 0.881 132 V CB 1.889 33.749 31.823 0.061 0.000 0.983 132 V HN 0.886 nan 8.190 nan 0.000 0.445 133 T N 3.738 118.331 114.554 0.064 0.000 2.804 133 T HA 0.592 4.941 4.350 -0.001 0.000 0.290 133 T C -1.029 173.711 174.700 0.067 0.000 1.099 133 T CA -0.582 61.556 62.100 0.063 0.000 1.011 133 T CB 1.859 70.758 68.868 0.051 0.000 1.291 133 T HN 0.691 nan 8.240 nan 0.000 0.523 134 N N 1.147 119.887 118.700 0.068 0.000 2.380 134 N HA 0.500 5.240 4.740 -0.001 0.000 0.290 134 N C -1.458 174.081 175.510 0.049 0.000 1.236 134 N CA -0.755 52.334 53.050 0.066 0.000 0.780 134 N CB 1.384 39.923 38.487 0.087 0.000 1.438 134 N HN 0.422 nan 8.380 nan 0.000 0.491 135 E N 0.805 121.030 120.200 0.042 0.000 2.200 135 E HA 0.229 4.578 4.350 -0.001 0.000 0.283 135 E C 0.103 176.723 176.600 0.034 0.000 1.015 135 E CA -0.178 56.237 56.400 0.025 0.000 0.819 135 E CB 1.338 31.050 29.700 0.020 0.000 1.081 135 E HN 0.504 nan 8.360 nan 0.000 0.397 136 V N 0.241 120.166 119.914 0.018 0.000 3.392 136 V HA 0.435 4.554 4.120 -0.001 0.000 0.294 136 V C 0.803 176.905 176.094 0.014 0.000 1.561 136 V CA 0.428 62.755 62.300 0.045 0.000 1.056 136 V CB 0.750 32.637 31.823 0.106 0.000 0.882 136 V HN 0.513 nan 8.190 nan 0.000 0.440 137 G N 0.489 109.279 108.800 -0.017 0.000 3.707 137 G HA2 0.363 4.322 3.960 -0.001 0.000 0.286 137 G HA3 0.363 4.322 3.960 -0.001 0.000 0.286 137 G C 0.440 175.329 174.900 -0.017 0.000 1.112 137 G CA -0.028 45.055 45.100 -0.029 0.000 0.861 137 G HN 0.340 nan 8.290 nan 0.000 0.534 138 M N 1.330 120.928 119.600 -0.004 0.000 2.475 138 M HA 0.388 4.868 4.480 -0.001 0.000 0.283 138 M C 1.037 177.337 176.300 -0.000 0.000 1.165 138 M CA -0.047 55.252 55.300 -0.003 0.000 0.976 138 M CB 0.712 33.313 32.600 0.001 0.000 1.428 138 M HN 0.158 nan 8.290 nan 0.000 0.495 139 G N -0.616 108.184 108.800 0.000 0.000 3.107 139 G HA2 0.601 4.560 3.960 -0.001 0.000 0.232 139 G HA3 0.601 4.560 3.960 -0.001 0.000 0.232 139 G C -0.868 174.028 174.900 -0.006 0.000 1.339 139 G CA -0.698 44.403 45.100 0.001 0.000 1.033 139 G HN 0.057 nan 8.290 nan 0.000 0.567 140 I N -0.289 120.278 120.570 -0.006 0.000 2.945 140 I HA 0.193 4.362 4.170 -0.001 0.000 0.292 140 I C 0.564 176.670 176.117 -0.018 0.000 1.093 140 I CA 0.011 61.304 61.300 -0.012 0.000 1.336 140 I CB 1.747 39.740 38.000 -0.010 0.000 1.435 140 I HN 0.091 nan 8.210 nan 0.000 0.593 141 V N 6.689 126.587 119.914 -0.027 0.000 2.479 141 V HA 0.140 4.259 4.120 -0.001 0.000 0.281 141 V C -1.970 174.102 176.094 -0.036 0.000 1.031 141 V CA -1.168 61.108 62.300 -0.039 0.000 1.038 141 V CB -0.260 31.534 31.823 -0.048 0.000 0.981 141 V HN 0.633 nan 8.190 nan 0.000 0.478 142 P HA 0.368 nan 4.420 nan 0.000 0.275 142 P C 0.757 178.031 177.300 -0.043 0.000 1.228 142 P CA -0.000 63.081 63.100 -0.031 0.000 0.786 142 P CB 0.796 32.486 31.700 -0.017 0.000 0.927 143 E N 1.885 122.067 120.200 -0.031 0.000 2.216 143 E HA -0.111 4.238 4.350 -0.001 0.000 0.192 143 E C 0.860 177.440 176.600 -0.032 0.000 0.988 143 E CA 0.518 56.900 56.400 -0.030 0.000 0.834 143 E CB -0.486 29.202 29.700 -0.021 0.000 0.772 143 E HN 0.588 nan 8.360 nan 0.000 0.479 144 N N 0.047 118.728 118.700 -0.032 0.000 2.458 144 N HA 0.050 4.789 4.740 -0.001 0.000 0.270 144 N C 0.996 176.477 175.510 -0.049 0.000 1.102 144 N CA -0.173 52.857 53.050 -0.033 0.000 0.967 144 N CB 0.972 39.444 38.487 -0.026 0.000 1.078 144 N HN 0.292 nan 8.380 nan 0.000 0.471 145 R N 3.322 123.796 120.500 -0.043 0.000 2.120 145 R HA -0.134 4.206 4.340 -0.001 0.000 0.234 145 R C 1.876 178.143 176.300 -0.055 0.000 1.123 145 R CA 1.044 57.121 56.100 -0.038 0.000 0.975 145 R CB -0.067 30.247 30.300 0.023 0.000 0.866 145 R HN 0.666 nan 8.270 nan 0.000 0.446 146 L N 0.534 121.721 121.223 -0.059 0.000 2.007 146 L HA 0.100 4.440 4.340 -0.001 0.000 0.205 146 L C 2.312 179.188 176.870 0.011 0.000 1.073 146 L CA 2.131 56.937 54.840 -0.056 0.000 0.744 146 L CB -0.918 41.100 42.059 -0.069 0.000 0.898 146 L HN 0.176 nan 8.230 nan 0.000 0.435 147 A N -0.131 122.710 122.820 0.034 0.000 1.997 147 A HA -0.334 3.985 4.320 -0.001 0.000 0.221 147 A C 2.554 180.196 177.584 0.097 0.000 1.172 147 A CA 2.282 54.388 52.037 0.114 0.000 0.645 147 A CB -0.814 18.216 19.000 0.049 0.000 0.813 147 A HN 0.594 nan 8.150 nan 0.000 0.454 148 R N -1.699 118.760 120.500 -0.070 0.000 2.073 148 R HA -0.118 4.221 4.340 -0.001 0.000 0.229 148 R C 1.990 178.095 176.300 -0.327 0.000 1.120 148 R CA 1.710 57.681 56.100 -0.215 0.000 0.967 148 R CB -0.323 29.784 30.300 -0.322 0.000 0.862 148 R HN 0.710 nan 8.270 nan 0.000 0.436 149 H N -1.213 117.719 119.070 -0.230 0.000 2.403 149 H HA -0.050 4.505 4.556 -0.001 0.000 0.298 149 H C 1.553 176.831 175.328 -0.082 0.000 1.059 149 H CA 1.741 57.623 56.048 -0.277 0.000 1.363 149 H CB -0.165 29.123 29.762 -0.789 0.000 1.410 149 H HN 0.223 nan 8.280 nan 0.000 0.528 150 F N 1.925 121.876 119.950 0.001 0.000 2.069 150 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 150 F C 2.688 178.501 175.800 0.022 0.000 1.113 150 F CA 1.797 59.827 58.000 0.050 0.000 1.214 150 F CB -0.108 38.925 39.000 0.056 0.000 0.978 150 F HN -0.065 nan 8.300 nan 0.000 0.474 151 R N 0.439 120.766 120.500 -0.288 0.000 2.105 151 R HA -0.202 4.138 4.340 -0.001 0.000 0.239 151 R C 1.872 177.968 176.300 -0.340 0.000 1.135 151 R CA 2.236 58.101 56.100 -0.391 0.000 0.967 151 R CB -0.710 29.558 30.300 -0.053 0.000 0.861 151 R HN 0.334 nan 8.270 nan 0.000 0.442 152 D N 0.382 120.651 120.400 -0.218 0.000 2.097 152 D HA -0.113 4.527 4.640 -0.001 0.000 0.197 152 D C 1.996 178.215 176.300 -0.136 0.000 0.984 152 D CA 1.386 55.296 54.000 -0.150 0.000 0.826 152 D CB -0.101 40.637 40.800 -0.103 0.000 0.973 152 D HN 0.319 nan 8.370 nan 0.000 0.460 153 I N 1.359 121.852 120.570 -0.128 0.000 2.226 153 I HA -0.252 3.918 4.170 -0.001 0.000 0.245 153 I C 2.536 178.557 176.117 -0.160 0.000 1.100 153 I CA 0.970 62.219 61.300 -0.085 0.000 1.374 153 I CB -0.211 37.794 38.000 0.009 0.000 1.057 153 I HN -0.096 nan 8.210 nan 0.000 0.413 154 A N 0.967 123.572 122.820 -0.359 0.000 1.884 154 A HA -0.244 4.076 4.320 -0.001 0.000 0.219 154 A C 2.441 179.906 177.584 -0.199 0.000 1.197 154 A CA 2.373 54.185 52.037 -0.375 0.000 0.637 154 A CB -1.649 16.888 19.000 -0.771 0.000 0.827 154 A HN 0.480 nan 8.150 nan 0.000 0.450 155 G N -1.163 107.523 108.800 -0.190 0.000 2.421 155 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.216 155 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.216 155 G C 1.764 176.622 174.900 -0.071 0.000 1.171 155 G CA 0.940 45.974 45.100 -0.110 0.000 0.775 155 G HN 0.558 nan 8.290 nan 0.000 0.543 156 R N -0.393 120.067 120.500 -0.067 0.000 2.091 156 R HA -0.050 4.290 4.340 -0.001 0.000 0.238 156 R C 2.702 178.984 176.300 -0.030 0.000 1.136 156 R CA 1.188 57.264 56.100 -0.039 0.000 0.959 156 R CB -0.576 29.708 30.300 -0.027 0.000 0.856 156 R HN 0.280 nan 8.270 nan 0.000 0.437 157 V N 1.869 121.762 119.914 -0.036 0.000 2.332 157 V HA -0.298 3.822 4.120 -0.001 0.000 0.248 157 V C 1.691 177.776 176.094 -0.015 0.000 1.055 157 V CA 1.888 64.176 62.300 -0.020 0.000 1.038 157 V CB -0.504 31.308 31.823 -0.017 0.000 0.651 157 V HN 0.390 nan 8.190 nan 0.000 0.450 158 N N -0.037 118.649 118.700 -0.024 0.000 2.120 158 N HA -0.174 4.565 4.740 -0.001 0.000 0.188 158 N C 1.870 177.375 175.510 -0.009 0.000 1.024 158 N CA 1.353 54.396 53.050 -0.012 0.000 0.852 158 N CB -0.389 38.090 38.487 -0.013 0.000 1.003 158 N HN 0.620 nan 8.380 nan 0.000 0.424 159 Q N 0.718 120.508 119.800 -0.016 0.000 2.030 159 Q HA -0.074 4.266 4.340 -0.001 0.000 0.204 159 Q C 2.074 178.069 176.000 -0.008 0.000 0.986 159 Q CA 1.107 56.902 55.803 -0.013 0.000 0.843 159 Q CB -0.190 28.538 28.738 -0.017 0.000 0.904 159 Q HN 0.401 nan 8.270 nan 0.000 0.420 160 R N 0.676 121.171 120.500 -0.007 0.000 2.094 160 R HA -0.158 4.182 4.340 -0.001 0.000 0.239 160 R C 2.465 178.765 176.300 -0.000 0.000 1.137 160 R CA 1.382 57.480 56.100 -0.004 0.000 0.943 160 R CB -0.838 29.459 30.300 -0.004 0.000 0.850 160 R HN 0.271 nan 8.270 nan 0.000 0.433 161 L N 0.586 121.811 121.223 0.003 0.000 1.989 161 L HA -0.214 4.125 4.340 -0.001 0.000 0.211 161 L C 2.883 179.760 176.870 0.011 0.000 1.071 161 L CA 1.530 56.376 54.840 0.009 0.000 0.749 161 L CB -0.818 41.250 42.059 0.015 0.000 0.890 161 L HN 0.267 nan 8.230 nan 0.000 0.431 162 A N 0.024 122.849 122.820 0.009 0.000 1.892 162 A HA -0.251 4.069 4.320 -0.001 0.000 0.218 162 A C 2.497 180.080 177.584 -0.001 0.000 1.188 162 A CA 2.094 54.134 52.037 0.006 0.000 0.631 162 A CB -0.858 18.141 19.000 -0.001 0.000 0.822 162 A HN 0.452 nan 8.150 nan 0.000 0.447 163 A N -0.667 122.151 122.820 -0.004 0.000 1.972 163 A HA 0.218 4.538 4.320 -0.001 0.000 0.219 163 A C 2.390 179.972 177.584 -0.003 0.000 1.169 163 A CA 1.960 53.993 52.037 -0.006 0.000 0.635 163 A CB -0.721 18.275 19.000 -0.007 0.000 0.810 163 A HN 1.042 nan 8.150 nan 0.000 0.446 164 A N -0.273 122.548 122.820 0.001 0.000 1.975 164 A HA 0.546 4.865 4.320 -0.001 0.000 0.215 164 A C 1.581 179.170 177.584 0.008 0.000 1.170 164 A CA 0.840 52.879 52.037 0.004 0.000 0.656 164 A CB -0.905 18.098 19.000 0.005 0.000 0.821 164 A HN 1.026 nan 8.150 nan 0.000 0.449 165 A N 0.212 123.040 122.820 0.012 0.000 2.492 165 A HA 0.276 4.596 4.320 -0.001 0.000 0.236 165 A C 0.422 178.015 177.584 0.014 0.000 1.078 165 A CA 0.638 52.688 52.037 0.022 0.000 0.773 165 A CB -0.018 19.003 19.000 0.035 0.000 1.023 165 A HN 0.394 nan 8.150 nan 0.000 0.504 166 D N -0.386 120.029 120.400 0.024 0.000 2.277 166 D HA 0.130 4.770 4.640 -0.001 0.000 0.209 166 D C 0.269 176.573 176.300 0.007 0.000 0.970 166 D CA 1.122 55.131 54.000 0.016 0.000 0.874 166 D CB 0.316 41.132 40.800 0.027 0.000 0.982 166 D HN 0.689 nan 8.370 nan 0.000 0.504 167 E N -0.062 120.155 120.200 0.028 0.000 2.292 167 E HA 0.505 4.854 4.350 -0.001 0.000 0.272 167 E C -1.562 175.047 176.600 0.015 0.000 0.881 167 E CA -0.660 55.739 56.400 -0.003 0.000 0.754 167 E CB 3.018 32.794 29.700 0.126 0.000 1.201 167 E HN -0.250 nan 8.360 nan 0.000 0.425 168 V N 2.807 122.648 119.914 -0.123 0.000 2.638 168 V HA 0.468 4.587 4.120 -0.001 0.000 0.306 168 V C -1.353 174.619 176.094 -0.203 0.000 1.052 168 V CA -0.818 61.452 62.300 -0.051 0.000 0.885 168 V CB 1.224 33.026 31.823 -0.034 0.000 0.999 168 V HN 0.631 nan 8.190 nan 0.000 0.424 169 W N 4.755 126.070 121.300 0.024 0.000 2.739 169 W HA 0.734 5.394 4.660 -0.000 0.000 0.331 169 W C -0.725 175.765 176.519 -0.048 0.000 1.049 169 W CA -0.590 56.748 57.345 -0.012 0.000 1.234 169 W CB 1.951 31.405 29.460 -0.009 0.000 1.404 169 W HN 0.456 nan 8.180 nan 0.000 0.477 170 L N 4.507 125.822 121.223 0.154 0.000 2.282 170 L HA 0.770 5.110 4.340 -0.001 0.000 0.288 170 L C -1.080 175.823 176.870 0.055 0.000 1.033 170 L CA -0.653 54.235 54.840 0.080 0.000 0.807 170 L CB 1.137 43.217 42.059 0.036 0.000 1.209 170 L HN 0.195 nan 8.230 nan 0.000 0.423 171 V N 6.034 125.955 119.914 0.012 0.000 2.370 171 V HA 0.506 4.626 4.120 -0.001 0.000 0.283 171 V C -0.462 175.629 176.094 -0.005 0.000 1.023 171 V CA -0.530 61.747 62.300 -0.039 0.000 0.857 171 V CB 1.595 33.363 31.823 -0.092 0.000 0.985 171 V HN 0.647 nan 8.190 nan 0.000 0.443 172 V N 4.296 124.209 119.914 -0.002 0.000 2.407 172 V HA 0.557 4.677 4.120 -0.001 0.000 0.291 172 V C 0.406 176.505 176.094 0.010 0.000 1.018 172 V CA 0.212 62.517 62.300 0.008 0.000 0.842 172 V CB 1.291 33.121 31.823 0.012 0.000 0.996 172 V HN 1.033 nan 8.190 nan 0.000 0.426 173 S N 4.830 120.537 115.700 0.011 0.000 3.682 173 S HA -0.157 4.312 4.470 -0.001 0.000 0.354 173 S C 1.416 176.024 174.600 0.013 0.000 1.034 173 S CA 1.538 59.746 58.200 0.013 0.000 1.084 173 S CB -1.454 61.754 63.200 0.013 0.000 0.903 173 S HN 2.763 nan 8.310 nan 0.000 0.470 174 G N -0.555 108.252 108.800 0.012 0.000 2.179 174 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.260 174 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.260 174 G C 0.001 174.907 174.900 0.009 0.000 0.977 174 G CA 0.264 45.372 45.100 0.014 0.000 0.641 174 G HN 0.693 nan 8.290 nan 0.000 0.533 175 I N 1.797 122.370 120.570 0.004 0.000 2.331 175 I HA 0.515 4.685 4.170 -0.001 0.000 0.292 175 I C 1.082 177.190 176.117 -0.016 0.000 0.998 175 I CA -0.162 61.144 61.300 0.010 0.000 1.267 175 I CB 0.982 38.996 38.000 0.024 0.000 1.386 175 I HN 0.120 nan 8.210 nan 0.000 0.476 176 G N 5.860 114.643 108.800 -0.028 0.000 2.339 176 G HA2 0.483 4.443 3.960 -0.001 0.000 0.287 176 G HA3 0.483 4.443 3.960 -0.001 0.000 0.287 176 G C -0.511 174.523 174.900 0.225 0.000 1.163 176 G CA -0.225 44.835 45.100 -0.066 0.000 0.872 176 G HN 0.379 nan 8.290 nan 0.000 0.464 177 V N 2.870 122.929 119.914 0.242 0.000 2.350 177 V HA 0.301 4.421 4.120 -0.001 0.000 0.285 177 V C 0.311 176.430 176.094 0.042 0.000 1.014 177 V CA -1.089 61.300 62.300 0.150 0.000 0.831 177 V CB 1.382 33.236 31.823 0.052 0.000 1.000 177 V HN 0.787 nan 8.190 nan 0.000 0.433 178 K N 5.172 125.407 120.400 -0.276 0.000 2.292 178 K HA 0.306 4.626 4.320 -0.001 0.000 0.290 178 K C 1.151 177.486 176.600 -0.442 0.000 1.083 178 K CA -0.254 55.508 56.287 -0.874 0.000 0.918 178 K CB 0.421 32.138 32.500 -1.305 0.000 1.089 178 K HN 0.825 nan 8.250 nan 0.000 0.473 179 I N 1.017 121.385 120.570 -0.337 0.000 3.228 179 I HA 0.115 4.285 4.170 -0.001 0.000 0.279 179 I C 0.310 176.317 176.117 -0.184 0.000 1.221 179 I CA 0.385 61.568 61.300 -0.195 0.000 1.458 179 I CB 0.020 37.955 38.000 -0.108 0.000 1.105 179 I HN 0.410 nan 8.210 nan 0.000 0.445 180 K N 0.000 120.255 120.400 -0.241 0.000 2.780 180 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 180 K CA 0.000 56.182 56.287 -0.176 0.000 0.838 180 K CB 0.000 32.433 32.500 -0.112 0.000 1.064 180 K HN 0.000 nan 8.250 nan 0.000 0.543