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 1w29_1_C DATA FIRST_RESID 15 DATA SEQUENCE ASGVRLAIVA SSWHGKICDA LLDGARKVAA GCGLDDPTVV RVLGAIEIPV DATA SEQUENCE VAQELARNHD AVVALGVVIR GQTPHFDYVC DAVTQGLTRV SLDSSTPIAN DATA SEQUENCE GVLTTNTEEQ ALDRAGLPTS AEDKGAQATV AALATALTLR ELRAHS 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.585 177.584 0.001 0.000 1.274 15 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 15 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 16 S N 0.087 115.787 115.700 0.001 0.000 2.419 16 S HA -0.058 4.413 4.470 0.001 0.000 0.235 16 S C 1.857 176.461 174.600 0.007 0.000 1.019 16 S CA 1.648 59.850 58.200 0.003 0.000 0.982 16 S CB -0.725 62.476 63.200 0.002 0.000 0.789 16 S HN 1.205 nan 8.310 nan 0.000 0.490 17 G N 1.417 110.220 108.800 0.005 0.000 2.534 17 G HA2 0.127 4.088 3.960 0.001 0.000 0.217 17 G HA3 0.127 4.088 3.960 0.001 0.000 0.217 17 G C 0.584 175.494 174.900 0.016 0.000 1.128 17 G CA 0.564 45.669 45.100 0.008 0.000 0.784 17 G HN 0.637 nan 8.290 nan 0.000 0.542 18 V N -0.552 119.373 119.914 0.019 0.000 2.732 18 V HA 0.622 4.743 4.120 0.001 0.000 0.297 18 V C -0.382 175.739 176.094 0.046 0.000 1.060 18 V CA -1.247 61.070 62.300 0.029 0.000 1.038 18 V CB 1.067 32.903 31.823 0.023 0.000 1.003 18 V HN 0.256 nan 8.190 nan 0.000 0.481 19 R N 4.867 125.412 120.500 0.075 0.000 2.265 19 R HA 0.683 5.024 4.340 0.001 0.000 0.328 19 R C -1.060 175.334 176.300 0.156 0.000 0.969 19 R CA -0.517 55.669 56.100 0.145 0.000 0.832 19 R CB 1.468 31.866 30.300 0.164 0.000 1.139 19 R HN 0.756 nan 8.270 nan 0.000 0.457 20 L N 2.126 123.388 121.223 0.064 0.000 2.362 20 L HA 0.738 5.079 4.340 0.001 0.000 0.275 20 L C -1.099 175.601 176.870 -0.284 0.000 0.998 20 L CA -0.345 54.451 54.840 -0.074 0.000 0.820 20 L CB 1.943 43.979 42.059 -0.039 0.000 1.270 20 L HN 0.752 nan 8.230 nan 0.000 0.415 21 A N 5.733 128.292 122.820 -0.435 0.000 2.355 21 A HA 0.866 5.187 4.320 0.001 0.000 0.324 21 A C -1.002 176.458 177.584 -0.206 0.000 1.117 21 A CA -0.521 51.228 52.037 -0.480 0.000 0.785 21 A CB 0.932 19.510 19.000 -0.703 0.000 1.254 21 A HN 0.671 nan 8.150 nan 0.000 0.453 22 I N 1.675 122.162 120.570 -0.138 0.000 2.466 22 I HA 0.421 4.591 4.170 0.001 0.000 0.289 22 I C -0.812 175.275 176.117 -0.050 0.000 1.026 22 I CA -0.862 60.394 61.300 -0.073 0.000 1.078 22 I CB 2.037 40.008 38.000 -0.049 0.000 1.249 22 I HN 0.390 nan 8.210 nan 0.000 0.429 23 V N 6.544 126.438 119.914 -0.033 0.000 2.378 23 V HA 0.840 4.960 4.120 0.001 0.000 0.288 23 V C -0.338 175.756 176.094 -0.000 0.000 1.016 23 V CA -0.102 62.190 62.300 -0.013 0.000 0.840 23 V CB 1.368 33.186 31.823 -0.009 0.000 0.994 23 V HN 0.798 nan 8.190 nan 0.000 0.431 24 A N 5.366 128.192 122.820 0.011 0.000 2.318 24 A HA 0.832 5.153 4.320 0.001 0.000 0.317 24 A C 0.207 177.816 177.584 0.041 0.000 1.159 24 A CA -0.061 51.990 52.037 0.025 0.000 0.799 24 A CB 1.426 20.441 19.000 0.024 0.000 1.194 24 A HN 1.380 nan 8.150 nan 0.000 0.479 25 S N 1.520 117.254 115.700 0.057 0.000 2.634 25 S HA 0.445 4.916 4.470 0.001 0.000 0.261 25 S C 0.640 175.310 174.600 0.116 0.000 1.271 25 S CA 0.234 58.487 58.200 0.089 0.000 0.985 25 S CB 1.256 64.513 63.200 0.095 0.000 0.968 25 S HN 0.608 nan 8.310 nan 0.000 0.568 26 S N -1.093 114.702 115.700 0.157 0.000 2.540 26 S HA 0.216 4.687 4.470 0.001 0.000 0.222 26 S C -0.471 174.195 174.600 0.110 0.000 1.008 26 S CA -0.585 57.682 58.200 0.112 0.000 0.939 26 S CB -0.187 63.050 63.200 0.061 0.000 0.865 26 S HN 0.688 nan 8.310 nan 0.000 0.499 27 W N 4.306 125.584 121.300 -0.037 0.000 2.264 27 W HA 0.166 4.827 4.660 0.002 0.000 0.331 27 W C 0.520 176.973 176.519 -0.109 0.000 1.364 27 W CA 0.693 57.958 57.345 -0.134 0.000 1.253 27 W CB -0.139 29.248 29.460 -0.123 0.000 1.215 27 W HN 0.383 nan 8.180 nan 0.000 0.561 28 H N 1.752 120.897 119.070 0.125 0.000 2.631 28 H HA -0.172 4.385 4.556 0.001 0.000 0.322 28 H C 1.233 176.592 175.328 0.052 0.000 1.035 28 H CA 0.733 56.826 56.048 0.075 0.000 1.070 28 H CB -1.455 28.380 29.762 0.122 0.000 1.622 28 H HN 0.850 nan 8.280 nan 0.000 0.373 29 G N 1.152 109.984 108.800 0.054 0.000 2.443 29 G HA2 -0.241 3.720 3.960 0.001 0.000 0.219 29 G HA3 -0.241 3.720 3.960 0.001 0.000 0.219 29 G C 1.584 176.513 174.900 0.048 0.000 1.131 29 G CA 0.752 45.877 45.100 0.040 0.000 0.775 29 G HN 0.497 nan 8.290 nan 0.000 0.547 30 K N 0.291 120.722 120.400 0.051 0.000 2.057 30 K HA 0.013 4.334 4.320 0.001 0.000 0.206 30 K C 2.344 178.975 176.600 0.051 0.000 1.050 30 K CA 0.929 57.241 56.287 0.043 0.000 0.935 30 K CB -0.215 32.308 32.500 0.038 0.000 0.715 30 K HN 0.384 nan 8.250 nan 0.000 0.439 31 I N 0.555 121.172 120.570 0.078 0.000 2.333 31 I HA -0.264 3.907 4.170 0.001 0.000 0.246 31 I C 2.435 178.595 176.117 0.071 0.000 1.106 31 I CA 0.538 61.880 61.300 0.070 0.000 1.411 31 I CB -0.390 37.654 38.000 0.073 0.000 1.082 31 I HN 0.240 nan 8.210 nan 0.000 0.420 32 C N 0.945 120.301 119.300 0.093 0.000 2.422 32 C HA -0.159 4.302 4.460 0.001 0.000 0.279 32 C C 2.374 177.394 174.990 0.050 0.000 1.305 32 C CA 0.840 59.905 59.018 0.077 0.000 1.757 32 C CB -1.026 26.768 27.740 0.089 0.000 1.962 32 C HN 0.511 nan 8.230 nan 0.000 0.499 33 D N 0.664 121.090 120.400 0.043 0.000 2.183 33 D HA -0.011 4.630 4.640 0.001 0.000 0.203 33 D C 2.250 178.564 176.300 0.022 0.000 0.969 33 D CA 1.426 55.443 54.000 0.028 0.000 0.842 33 D CB -0.322 40.491 40.800 0.023 0.000 0.957 33 D HN 0.497 nan 8.370 nan 0.000 0.484 34 A N 0.469 123.304 122.820 0.024 0.000 1.898 34 A HA -0.035 4.286 4.320 0.001 0.000 0.214 34 A C 2.309 179.902 177.584 0.016 0.000 1.183 34 A CA 0.505 52.553 52.037 0.018 0.000 0.622 34 A CB -0.649 18.361 19.000 0.017 0.000 0.824 34 A HN 0.179 nan 8.150 nan 0.000 0.444 35 L N -1.016 120.220 121.223 0.021 0.000 2.043 35 L HA -0.223 4.118 4.340 0.001 0.000 0.212 35 L C 2.572 179.450 176.870 0.013 0.000 1.075 35 L CA 1.409 56.259 54.840 0.018 0.000 0.752 35 L CB -0.556 41.518 42.059 0.024 0.000 0.891 35 L HN 0.455 nan 8.230 nan 0.000 0.432 36 L N -0.225 121.006 121.223 0.015 0.000 2.095 36 L HA -0.148 4.193 4.340 0.001 0.000 0.204 36 L C 2.067 178.941 176.870 0.006 0.000 1.080 36 L CA 1.679 56.524 54.840 0.009 0.000 0.759 36 L CB -0.559 41.508 42.059 0.012 0.000 0.914 36 L HN 0.123 nan 8.230 nan 0.000 0.439 37 D N -0.594 119.811 120.400 0.008 0.000 2.104 37 D HA -0.170 4.470 4.640 0.001 0.000 0.194 37 D C 2.119 178.421 176.300 0.004 0.000 0.994 37 D CA 1.486 55.489 54.000 0.006 0.000 0.830 37 D CB -0.378 40.426 40.800 0.007 0.000 0.959 37 D HN 0.423 nan 8.370 nan 0.000 0.452 38 G N -0.124 108.679 108.800 0.005 0.000 2.422 38 G HA2 -0.115 3.845 3.960 0.001 0.000 0.218 38 G HA3 -0.115 3.845 3.960 0.001 0.000 0.218 38 G C 1.661 176.562 174.900 0.001 0.000 1.140 38 G CA 1.053 46.154 45.100 0.003 0.000 0.775 38 G HN 0.419 nan 8.290 nan 0.000 0.545 39 A N 0.632 123.452 122.820 -0.000 0.000 1.930 39 A HA 0.075 4.395 4.320 0.001 0.000 0.217 39 A C 2.439 180.020 177.584 -0.005 0.000 1.175 39 A CA 1.184 53.219 52.037 -0.004 0.000 0.627 39 A CB -0.244 18.752 19.000 -0.006 0.000 0.815 39 A HN 0.308 nan 8.150 nan 0.000 0.443 40 R N -0.213 120.285 120.500 -0.004 0.000 2.119 40 R HA -0.006 4.335 4.340 0.001 0.000 0.222 40 R C 1.952 178.251 176.300 -0.002 0.000 1.088 40 R CA 0.962 57.060 56.100 -0.004 0.000 0.984 40 R CB -0.210 30.089 30.300 -0.002 0.000 0.884 40 R HN 0.503 nan 8.270 nan 0.000 0.447 41 K N 0.541 120.941 120.400 -0.001 0.000 2.009 41 K HA -0.113 4.207 4.320 0.001 0.000 0.210 41 K C 2.129 178.728 176.600 -0.001 0.000 1.049 41 K CA 1.436 57.722 56.287 -0.000 0.000 0.929 41 K CB -0.410 32.090 32.500 0.000 0.000 0.714 41 K HN -0.011 nan 8.250 nan 0.000 0.440 42 V N 1.680 121.593 119.914 -0.002 0.000 2.343 42 V HA -0.261 3.859 4.120 0.001 0.000 0.247 42 V C 2.500 178.592 176.094 -0.003 0.000 1.051 42 V CA 2.032 64.331 62.300 -0.002 0.000 1.036 42 V CB -0.727 31.094 31.823 -0.003 0.000 0.654 42 V HN 0.386 nan 8.190 nan 0.000 0.451 43 A N -0.151 122.666 122.820 -0.004 0.000 1.902 43 A HA -0.106 4.214 4.320 0.001 0.000 0.217 43 A C 2.412 179.995 177.584 -0.002 0.000 1.181 43 A CA 2.069 54.103 52.037 -0.004 0.000 0.623 43 A CB -0.772 18.224 19.000 -0.007 0.000 0.818 43 A HN 0.571 nan 8.150 nan 0.000 0.443 44 A N -0.555 122.264 122.820 -0.001 0.000 1.930 44 A HA 0.156 4.477 4.320 0.001 0.000 0.217 44 A C 2.336 179.920 177.584 0.000 0.000 1.175 44 A CA 1.732 53.769 52.037 0.000 0.000 0.627 44 A CB -1.287 17.713 19.000 0.001 0.000 0.815 44 A HN 0.784 nan 8.150 nan 0.000 0.443 45 G N -1.498 107.302 108.800 -0.000 0.000 2.559 45 G HA2 -0.096 3.865 3.960 0.001 0.000 0.216 45 G HA3 -0.096 3.865 3.960 0.001 0.000 0.216 45 G C 0.950 175.850 174.900 -0.000 0.000 1.126 45 G CA 1.247 46.347 45.100 -0.000 0.000 0.778 45 G HN 0.537 nan 8.290 nan 0.000 0.543 46 C N 0.567 119.867 119.300 -0.000 0.000 2.688 46 C HA 0.573 5.033 4.460 0.001 0.000 0.297 46 C C 1.907 176.897 174.990 0.001 0.000 1.308 46 C CA -0.497 58.521 59.018 -0.000 0.000 1.726 46 C CB -0.929 26.811 27.740 -0.001 0.000 1.982 46 C HN 0.706 nan 8.230 nan 0.000 0.604 47 G N 1.300 110.101 108.800 0.001 0.000 2.160 47 G HA2 -0.228 3.732 3.960 0.001 0.000 0.251 47 G HA3 -0.228 3.732 3.960 0.001 0.000 0.251 47 G C 0.005 174.907 174.900 0.004 0.000 1.008 47 G CA -0.292 44.809 45.100 0.002 0.000 0.724 47 G HN 0.580 nan 8.290 nan 0.000 0.514 48 L N 0.659 121.884 121.223 0.004 0.000 2.477 48 L HA 0.145 4.486 4.340 0.001 0.000 0.272 48 L C 0.747 177.623 176.870 0.009 0.000 1.157 48 L CA -0.309 54.535 54.840 0.007 0.000 0.889 48 L CB 0.363 42.425 42.059 0.006 0.000 1.158 48 L HN 0.141 nan 8.230 nan 0.000 0.473 49 D N 3.659 124.067 120.400 0.013 0.000 3.167 49 D HA -0.182 4.459 4.640 0.001 0.000 0.232 49 D C 0.613 176.924 176.300 0.018 0.000 1.231 49 D CA 0.608 54.619 54.000 0.017 0.000 0.845 49 D CB -0.051 40.763 40.800 0.024 0.000 1.157 49 D HN 0.391 nan 8.370 nan 0.000 0.576 50 D N 4.022 124.430 120.400 0.014 0.000 7.826 50 D HA -0.140 4.501 4.640 0.001 0.000 0.145 50 D C -1.941 174.369 176.300 0.016 0.000 1.279 50 D CA -0.407 53.601 54.000 0.013 0.000 0.848 50 D CB 0.444 41.253 40.800 0.014 0.000 1.655 50 D HN 0.248 nan 8.370 nan 0.000 0.955 51 P HA 0.072 nan 4.420 nan 0.000 0.272 51 P C -0.488 176.801 177.300 -0.019 0.000 1.223 51 P CA -0.405 62.688 63.100 -0.013 0.000 0.784 51 P CB 0.509 32.189 31.700 -0.033 0.000 0.923 52 T N 1.349 115.874 114.554 -0.048 0.000 2.752 52 T HA 0.238 4.588 4.350 0.001 0.000 0.295 52 T C 0.238 174.898 174.700 -0.065 0.000 0.923 52 T CA -0.136 61.945 62.100 -0.033 0.000 1.112 52 T CB -0.105 68.753 68.868 -0.017 0.000 0.884 52 T HN 0.104 nan 8.240 nan 0.000 0.525 53 V N 4.995 124.894 119.914 -0.025 0.000 2.417 53 V HA 0.491 4.612 4.120 0.001 0.000 0.291 53 V C -0.028 176.062 176.094 -0.007 0.000 1.024 53 V CA -0.762 61.525 62.300 -0.023 0.000 0.861 53 V CB 1.690 33.505 31.823 -0.014 0.000 0.985 53 V HN 0.677 nan 8.190 nan 0.000 0.436 54 V N 5.173 125.083 119.914 -0.007 0.000 2.604 54 V HA 0.639 4.760 4.120 0.001 0.000 0.305 54 V C -0.219 175.882 176.094 0.010 0.000 1.043 54 V CA -1.001 61.303 62.300 0.006 0.000 0.888 54 V CB 2.054 33.882 31.823 0.009 0.000 0.995 54 V HN 0.747 nan 8.190 nan 0.000 0.429 55 R N 2.579 123.090 120.500 0.017 0.000 2.486 55 R HA 0.787 5.128 4.340 0.001 0.000 0.286 55 R C -0.411 175.907 176.300 0.031 0.000 0.999 55 R CA -0.459 55.656 56.100 0.025 0.000 0.993 55 R CB 1.811 32.126 30.300 0.025 0.000 1.084 55 R HN 0.734 nan 8.270 nan 0.000 0.487 56 V N -0.693 119.247 119.914 0.043 0.000 3.141 56 V HA 0.384 4.505 4.120 0.001 0.000 0.312 56 V C 0.905 177.050 176.094 0.085 0.000 1.157 56 V CA -0.971 61.361 62.300 0.052 0.000 1.041 56 V CB 1.753 33.600 31.823 0.040 0.000 1.071 56 V HN 0.566 nan 8.190 nan 0.000 0.441 57 L N 1.775 123.060 121.223 0.103 0.000 2.007 57 L HA 0.551 4.891 4.340 0.001 0.000 0.205 57 L C 1.122 178.174 176.870 0.304 0.000 1.073 57 L CA 2.466 57.411 54.840 0.175 0.000 0.744 57 L CB -0.434 41.724 42.059 0.167 0.000 0.898 57 L HN 1.094 nan 8.230 nan 0.000 0.435 58 G N -3.690 105.213 108.800 0.171 0.000 2.569 58 G HA2 0.477 4.437 3.960 0.001 0.000 0.300 58 G HA3 0.477 4.437 3.960 0.001 0.000 0.300 58 G C 0.418 175.297 174.900 -0.035 0.000 1.269 58 G CA -0.107 45.012 45.100 0.032 0.000 0.959 58 G HN 0.298 nan 8.290 nan 0.000 0.478 59 A N 0.296 123.061 122.820 -0.092 0.000 2.042 59 A HA -0.099 4.222 4.320 0.001 0.000 0.222 59 A C 2.157 179.690 177.584 -0.086 0.000 1.167 59 A CA 1.563 53.552 52.037 -0.080 0.000 0.649 59 A CB -0.435 18.500 19.000 -0.107 0.000 0.809 59 A HN 0.591 nan 8.150 nan 0.000 0.457 60 I N -1.081 119.423 120.570 -0.110 0.000 2.546 60 I HA -0.157 4.014 4.170 0.001 0.000 0.255 60 I C 2.193 178.285 176.117 -0.042 0.000 1.163 60 I CA 1.028 62.278 61.300 -0.083 0.000 1.457 60 I CB -0.132 37.813 38.000 -0.093 0.000 1.092 60 I HN 0.246 nan 8.210 nan 0.000 0.434 61 E N 0.825 121.008 120.200 -0.027 0.000 2.150 61 E HA -0.137 4.213 4.350 0.001 0.000 0.193 61 E C 2.101 178.699 176.600 -0.004 0.000 0.985 61 E CA 0.902 57.299 56.400 -0.004 0.000 0.814 61 E CB -0.147 29.563 29.700 0.016 0.000 0.752 61 E HN 0.423 nan 8.360 nan 0.000 0.466 62 I N 1.018 121.582 120.570 -0.010 0.000 2.151 62 I HA -0.262 3.908 4.170 0.001 0.000 0.243 62 I C -0.787 175.326 176.117 -0.007 0.000 1.080 62 I CA 1.293 62.589 61.300 -0.007 0.000 1.339 62 I CB -1.266 36.726 38.000 -0.013 0.000 1.039 62 I HN 0.151 nan 8.210 nan 0.000 0.409 63 P HA -0.146 nan 4.420 nan 0.000 0.217 63 P C 1.933 179.232 177.300 -0.001 0.000 1.150 63 P CA 1.066 64.160 63.100 -0.009 0.000 0.832 63 P CB 0.031 31.722 31.700 -0.015 0.000 0.787 64 V N -0.675 119.239 119.914 0.000 0.000 2.548 64 V HA -0.133 3.988 4.120 0.001 0.000 0.249 64 V C 2.083 178.184 176.094 0.011 0.000 1.055 64 V CA 1.541 63.844 62.300 0.005 0.000 1.065 64 V CB -0.700 31.126 31.823 0.005 0.000 0.681 64 V HN -0.099 nan 8.190 nan 0.000 0.462 65 V N 0.481 120.401 119.914 0.011 0.000 2.379 65 V HA -0.114 4.007 4.120 0.001 0.000 0.245 65 V C 2.813 178.918 176.094 0.019 0.000 1.044 65 V CA 1.800 64.110 62.300 0.016 0.000 1.036 65 V CB -0.971 30.861 31.823 0.015 0.000 0.664 65 V HN 0.616 nan 8.190 nan 0.000 0.453 66 A N -0.613 122.214 122.820 0.012 0.000 1.940 66 A HA -0.341 3.980 4.320 0.001 0.000 0.219 66 A C 2.239 179.837 177.584 0.022 0.000 1.176 66 A CA 2.291 54.336 52.037 0.012 0.000 0.631 66 A CB -0.580 18.422 19.000 0.003 0.000 0.814 66 A HN 0.617 nan 8.150 nan 0.000 0.446 67 Q N -0.935 118.876 119.800 0.018 0.000 2.061 67 Q HA -0.270 4.071 4.340 0.001 0.000 0.204 67 Q C 2.062 178.078 176.000 0.028 0.000 0.984 67 Q CA 1.947 57.762 55.803 0.019 0.000 0.846 67 Q CB -0.163 28.583 28.738 0.012 0.000 0.902 67 Q HN 0.570 nan 8.270 nan 0.000 0.421 68 E N 0.531 120.749 120.200 0.030 0.000 2.077 68 E HA -0.140 4.210 4.350 0.001 0.000 0.193 68 E C 1.948 178.585 176.600 0.062 0.000 0.989 68 E CA 1.190 57.612 56.400 0.036 0.000 0.800 68 E CB -0.338 29.382 29.700 0.033 0.000 0.746 68 E HN 0.463 nan 8.360 nan 0.000 0.452 69 L N -0.363 120.911 121.223 0.085 0.000 2.093 69 L HA -0.065 4.276 4.340 0.001 0.000 0.208 69 L C 2.368 179.370 176.870 0.219 0.000 1.085 69 L CA 0.977 55.920 54.840 0.172 0.000 0.755 69 L CB -0.469 41.648 42.059 0.097 0.000 0.904 69 L HN 0.124 nan 8.230 nan 0.000 0.435 70 A N -0.011 122.876 122.820 0.111 0.000 2.070 70 A HA -0.170 4.150 4.320 0.001 0.000 0.220 70 A C 2.304 179.925 177.584 0.062 0.000 1.159 70 A CA 1.080 53.170 52.037 0.088 0.000 0.656 70 A CB -0.446 18.583 19.000 0.049 0.000 0.800 70 A HN 0.340 nan 8.150 nan 0.000 0.453 71 R N -1.054 119.472 120.500 0.043 0.000 2.148 71 R HA -0.082 4.258 4.340 0.001 0.000 0.227 71 R C 1.067 177.350 176.300 -0.028 0.000 1.103 71 R CA 1.378 57.483 56.100 0.009 0.000 0.983 71 R CB -0.128 30.174 30.300 0.004 0.000 0.874 71 R HN 0.504 nan 8.270 nan 0.000 0.451 72 N N -0.422 118.237 118.700 -0.068 0.000 2.194 72 N HA 0.052 4.792 4.740 0.001 0.000 0.231 72 N C -1.215 174.024 175.510 -0.451 0.000 1.247 72 N CA 0.012 52.917 53.050 -0.242 0.000 0.884 72 N CB 0.543 38.837 38.487 -0.321 0.000 1.146 72 N HN 0.142 nan 8.380 nan 0.000 0.516 73 H N -1.552 117.520 119.070 0.004 0.000 2.980 73 H HA 0.317 4.874 4.556 0.001 0.000 0.367 73 H C -0.191 175.139 175.328 0.004 0.000 1.206 73 H CA -0.778 55.273 56.048 0.004 0.000 1.126 73 H CB 1.512 31.276 29.762 0.004 0.000 1.838 73 H HN -0.090 nan 8.280 nan 0.000 0.552 74 D N 0.508 120.991 120.400 0.138 0.000 2.317 74 D HA 0.193 4.833 4.640 0.001 0.000 0.211 74 D C 0.136 176.472 176.300 0.061 0.000 0.966 74 D CA 0.748 54.793 54.000 0.075 0.000 0.876 74 D CB 0.548 41.381 40.800 0.055 0.000 0.927 74 D HN 0.483 nan 8.370 nan 0.000 0.519 75 A N 0.113 122.973 122.820 0.067 0.000 2.566 75 A HA 0.519 4.840 4.320 0.001 0.000 0.297 75 A C -1.370 176.209 177.584 -0.008 0.000 1.059 75 A CA -0.615 51.438 52.037 0.025 0.000 0.691 75 A CB 1.690 20.697 19.000 0.012 0.000 1.282 75 A HN -0.101 nan 8.150 nan 0.000 0.401 76 V N 2.104 122.009 119.914 -0.015 0.000 2.483 76 V HA 0.484 4.605 4.120 0.001 0.000 0.297 76 V C -0.339 175.736 176.094 -0.032 0.000 1.027 76 V CA -0.654 61.621 62.300 -0.041 0.000 0.855 76 V CB 1.604 33.414 31.823 -0.021 0.000 0.995 76 V HN 0.727 nan 8.190 nan 0.000 0.424 77 V N 4.054 123.943 119.914 -0.042 0.000 2.383 77 V HA 0.673 4.794 4.120 0.001 0.000 0.275 77 V C 0.621 176.701 176.094 -0.024 0.000 1.036 77 V CA -0.359 61.924 62.300 -0.028 0.000 0.889 77 V CB 1.515 33.322 31.823 -0.026 0.000 0.985 77 V HN 0.982 nan 8.190 nan 0.000 0.459 78 A N 7.253 130.063 122.820 -0.016 0.000 2.252 78 A HA 0.826 5.146 4.320 0.001 0.000 0.309 78 A C -0.638 176.942 177.584 -0.006 0.000 1.285 78 A CA -0.349 51.681 52.037 -0.012 0.000 0.900 78 A CB 0.133 19.124 19.000 -0.014 0.000 1.157 78 A HN 0.802 nan 8.150 nan 0.000 0.536 79 L N 2.361 123.584 121.223 0.001 0.000 2.354 79 L HA 0.930 5.271 4.340 0.001 0.000 0.269 79 L C 0.557 177.443 176.870 0.027 0.000 1.005 79 L CA -0.417 54.430 54.840 0.012 0.000 0.819 79 L CB 2.436 44.504 42.059 0.014 0.000 1.311 79 L HN 0.982 nan 8.230 nan 0.000 0.423 80 G N 0.839 109.662 108.800 0.039 0.000 2.341 80 G HA2 0.443 4.403 3.960 0.001 0.000 0.293 80 G HA3 0.443 4.403 3.960 0.001 0.000 0.293 80 G C -2.175 172.772 174.900 0.078 0.000 1.298 80 G CA -0.584 44.557 45.100 0.068 0.000 0.868 80 G HN 0.394 nan 8.290 nan 0.000 0.540 81 V N -0.469 119.523 119.914 0.130 0.000 2.711 81 V HA 0.652 4.772 4.120 0.001 0.000 0.304 81 V C -0.496 175.719 176.094 0.200 0.000 1.097 81 V CA -0.728 61.659 62.300 0.146 0.000 0.906 81 V CB 1.690 33.622 31.823 0.181 0.000 1.015 81 V HN 0.947 nan 8.190 nan 0.000 0.427 82 V N 5.909 125.904 119.914 0.135 0.000 2.444 82 V HA 0.577 4.698 4.120 0.001 0.000 0.294 82 V C -0.346 175.929 176.094 0.301 0.000 1.022 82 V CA -0.343 62.060 62.300 0.172 0.000 0.850 82 V CB 1.715 33.525 31.823 -0.022 0.000 0.992 82 V HN 0.722 nan 8.190 nan 0.000 0.426 83 I N 4.113 124.851 120.570 0.280 0.000 2.493 83 I HA 0.546 4.717 4.170 0.001 0.000 0.298 83 I C 0.368 176.549 176.117 0.108 0.000 0.998 83 I CA -0.690 60.687 61.300 0.127 0.000 1.137 83 I CB 1.769 39.710 38.000 -0.099 0.000 1.310 83 I HN 0.558 nan 8.210 nan 0.000 0.445 84 R N 3.459 123.744 120.500 -0.358 0.000 2.438 84 R HA 0.479 4.819 4.340 0.001 0.000 0.287 84 R C 0.107 176.305 176.300 -0.170 0.000 1.077 84 R CA 0.068 55.829 56.100 -0.565 0.000 1.034 84 R CB 0.911 30.549 30.300 -1.105 0.000 0.993 84 R HN 0.895 nan 8.270 nan 0.000 0.459 85 G N 1.763 110.538 108.800 -0.042 0.000 3.194 85 G HA2 0.060 4.021 3.960 0.001 0.000 0.160 85 G HA3 0.060 4.021 3.960 0.001 0.000 0.160 85 G C -0.115 174.793 174.900 0.013 0.000 1.267 85 G CA -0.267 44.851 45.100 0.030 0.000 0.962 85 G HN 0.648 nan 8.290 nan 0.000 0.612 86 Q N -0.623 119.207 119.800 0.050 0.000 2.378 86 Q HA 0.195 4.536 4.340 0.001 0.000 0.216 86 Q C 1.098 177.131 176.000 0.054 0.000 0.892 86 Q CA 0.700 56.527 55.803 0.040 0.000 0.931 86 Q CB 0.678 29.442 28.738 0.042 0.000 1.086 86 Q HN 0.545 nan 8.270 nan 0.000 0.528 87 T N -2.757 111.851 114.554 0.089 0.000 2.938 87 T HA 0.364 4.715 4.350 0.001 0.000 0.285 87 T C -2.077 172.716 174.700 0.154 0.000 1.028 87 T CA -1.950 60.217 62.100 0.112 0.000 1.005 87 T CB 0.993 69.933 68.868 0.119 0.000 1.157 87 T HN -0.279 nan 8.240 nan 0.000 0.550 88 P HA 0.029 nan 4.420 nan 0.000 0.234 88 P C 1.079 178.571 177.300 0.318 0.000 1.167 88 P CA 0.608 63.844 63.100 0.227 0.000 0.763 88 P CB -0.210 31.675 31.700 0.309 0.000 0.835 89 H N -0.560 118.635 119.070 0.208 0.000 2.321 89 H HA -0.209 4.347 4.556 -0.000 0.000 0.295 89 H C 1.667 177.080 175.328 0.142 0.000 1.102 89 H CA 1.479 57.647 56.048 0.199 0.000 1.266 89 H CB -1.122 28.713 29.762 0.122 0.000 1.363 89 H HN 0.097 nan 8.280 nan 0.000 0.492 90 F N 1.531 121.453 119.950 -0.047 0.000 2.085 90 F HA -0.306 4.220 4.527 -0.001 0.000 0.299 90 F C 2.053 177.734 175.800 -0.198 0.000 1.096 90 F CA 2.294 60.207 58.000 -0.146 0.000 1.227 90 F CB -0.299 38.656 39.000 -0.075 0.000 0.983 90 F HN 0.223 nan 8.300 nan 0.000 0.482 91 D N -0.796 119.503 120.400 -0.168 0.000 2.117 91 D HA -0.213 4.427 4.640 0.001 0.000 0.197 91 D C 2.130 178.059 176.300 -0.619 0.000 0.987 91 D CA 1.775 55.508 54.000 -0.445 0.000 0.829 91 D CB -0.702 39.792 40.800 -0.510 0.000 0.961 91 D HN 0.397 nan 8.370 nan 0.000 0.460 92 Y N 0.885 121.117 120.300 -0.113 0.000 2.263 92 Y HA -0.074 4.477 4.550 0.003 0.000 0.292 92 Y C 2.595 178.374 175.900 -0.201 0.000 1.130 92 Y CA 0.092 58.128 58.100 -0.107 0.000 1.179 92 Y CB -0.788 37.673 38.460 0.002 0.000 0.998 92 Y HN -0.192 nan 8.280 nan 0.000 0.532 93 V N -1.261 118.500 119.914 -0.254 0.000 2.287 93 V HA -0.343 3.778 4.120 0.001 0.000 0.248 93 V C 2.296 178.197 176.094 -0.323 0.000 1.053 93 V CA 1.844 63.940 62.300 -0.341 0.000 1.027 93 V CB -0.955 30.558 31.823 -0.516 0.000 0.646 93 V HN 0.534 nan 8.190 nan 0.000 0.447 94 C N -0.138 118.892 119.300 -0.450 0.000 2.440 94 C HA -0.116 4.345 4.460 0.001 0.000 0.278 94 C C 2.475 177.315 174.990 -0.250 0.000 1.295 94 C CA 0.658 59.428 59.018 -0.414 0.000 1.738 94 C CB -1.045 26.329 27.740 -0.609 0.000 1.987 94 C HN 0.602 nan 8.230 nan 0.000 0.492 95 D N 1.178 121.451 120.400 -0.212 0.000 2.097 95 D HA -0.052 4.589 4.640 0.001 0.000 0.197 95 D C 2.354 178.611 176.300 -0.073 0.000 0.984 95 D CA 1.683 55.614 54.000 -0.115 0.000 0.826 95 D CB -0.669 40.095 40.800 -0.061 0.000 0.973 95 D HN 0.436 nan 8.370 nan 0.000 0.460 96 A N 0.676 123.459 122.820 -0.062 0.000 1.892 96 A HA -0.200 4.120 4.320 0.001 0.000 0.218 96 A C 2.533 180.078 177.584 -0.064 0.000 1.188 96 A CA 1.722 53.730 52.037 -0.048 0.000 0.631 96 A CB -0.929 18.044 19.000 -0.045 0.000 0.822 96 A HN 0.168 nan 8.150 nan 0.000 0.447 97 V N -0.499 119.358 119.914 -0.096 0.000 2.358 97 V HA -0.201 3.919 4.120 0.001 0.000 0.246 97 V C 2.751 178.804 176.094 -0.068 0.000 1.047 97 V CA 2.412 64.660 62.300 -0.085 0.000 1.035 97 V CB -1.100 30.657 31.823 -0.110 0.000 0.658 97 V HN 0.647 nan 8.190 nan 0.000 0.452 98 T N -0.464 114.044 114.554 -0.077 0.000 2.643 98 T HA -0.258 4.092 4.350 0.001 0.000 0.264 98 T C 1.923 176.598 174.700 -0.042 0.000 1.045 98 T CA 1.736 63.800 62.100 -0.061 0.000 1.155 98 T CB -0.285 68.540 68.868 -0.071 0.000 0.863 98 T HN 0.511 nan 8.240 nan 0.000 0.420 99 Q N 0.278 120.056 119.800 -0.037 0.000 2.181 99 Q HA -0.028 4.313 4.340 0.001 0.000 0.205 99 Q C 2.646 178.634 176.000 -0.020 0.000 0.980 99 Q CA 1.329 57.118 55.803 -0.024 0.000 0.862 99 Q CB -0.415 28.313 28.738 -0.017 0.000 0.905 99 Q HN 0.604 nan 8.270 nan 0.000 0.429 100 G N 0.608 109.394 108.800 -0.025 0.000 2.394 100 G HA2 -0.182 3.779 3.960 0.001 0.000 0.214 100 G HA3 -0.182 3.779 3.960 0.001 0.000 0.214 100 G C 1.366 176.256 174.900 -0.017 0.000 1.176 100 G CA 0.386 45.474 45.100 -0.020 0.000 0.786 100 G HN 0.161 nan 8.290 nan 0.000 0.533 101 L N 0.452 121.661 121.223 -0.022 0.000 2.027 101 L HA -0.081 4.260 4.340 0.001 0.000 0.206 101 L C 3.207 180.069 176.870 -0.013 0.000 1.074 101 L CA 1.603 56.432 54.840 -0.018 0.000 0.745 101 L CB -1.007 41.039 42.059 -0.023 0.000 0.898 101 L HN 0.173 nan 8.230 nan 0.000 0.433 102 T N -0.588 113.957 114.554 -0.015 0.000 2.684 102 T HA -0.268 4.082 4.350 0.001 0.000 0.267 102 T C 1.975 176.670 174.700 -0.008 0.000 1.036 102 T CA 1.773 63.866 62.100 -0.012 0.000 1.148 102 T CB -0.280 68.580 68.868 -0.014 0.000 0.863 102 T HN 0.301 nan 8.240 nan 0.000 0.436 103 R N 0.674 121.169 120.500 -0.008 0.000 2.092 103 R HA -0.051 4.289 4.340 0.001 0.000 0.231 103 R C 2.271 178.570 176.300 -0.002 0.000 1.119 103 R CA 1.109 57.206 56.100 -0.005 0.000 0.970 103 R CB -0.503 29.793 30.300 -0.005 0.000 0.864 103 R HN 0.235 nan 8.270 nan 0.000 0.440 104 V N 1.158 121.071 119.914 -0.003 0.000 2.343 104 V HA -0.247 3.874 4.120 0.001 0.000 0.247 104 V C 2.539 178.635 176.094 0.004 0.000 1.051 104 V CA 2.038 64.339 62.300 0.001 0.000 1.036 104 V CB -0.388 31.436 31.823 0.001 0.000 0.654 104 V HN 0.644 nan 8.190 nan 0.000 0.451 105 S N 0.022 115.723 115.700 0.002 0.000 2.382 105 S HA -0.143 4.328 4.470 0.001 0.000 0.228 105 S C 1.956 176.558 174.600 0.004 0.000 1.027 105 S CA 1.588 59.790 58.200 0.004 0.000 0.991 105 S CB -0.545 62.656 63.200 0.001 0.000 0.823 105 S HN 0.528 nan 8.310 nan 0.000 0.469 106 L N 0.937 122.161 121.223 0.002 0.000 2.179 106 L HA 0.011 4.351 4.340 0.001 0.000 0.208 106 L C 2.310 179.182 176.870 0.003 0.000 1.096 106 L CA 1.136 55.977 54.840 0.002 0.000 0.779 106 L CB -0.592 41.467 42.059 0.000 0.000 0.922 106 L HN 0.245 nan 8.230 nan 0.000 0.443 107 D N -0.116 120.286 120.400 0.003 0.000 2.144 107 D HA -0.123 4.518 4.640 0.001 0.000 0.200 107 D C 2.122 178.426 176.300 0.006 0.000 0.978 107 D CA 1.680 55.682 54.000 0.004 0.000 0.833 107 D CB 0.093 40.895 40.800 0.004 0.000 0.961 107 D HN 0.318 nan 8.370 nan 0.000 0.470 108 S N -1.091 114.614 115.700 0.008 0.000 2.540 108 S HA 0.111 4.582 4.470 0.001 0.000 0.218 108 S C 0.579 175.186 174.600 0.012 0.000 0.977 108 S CA -0.233 57.974 58.200 0.011 0.000 0.918 108 S CB 0.317 63.526 63.200 0.016 0.000 0.806 108 S HN -0.060 nan 8.310 nan 0.000 0.496 109 S N 1.418 117.124 115.700 0.010 0.000 3.410 109 S HA -0.129 4.341 4.470 0.001 0.000 0.369 109 S C -0.112 174.497 174.600 0.014 0.000 0.961 109 S CA 0.948 59.154 58.200 0.010 0.000 1.248 109 S CB -1.907 61.298 63.200 0.009 0.000 0.914 109 S HN 0.752 nan 8.310 nan 0.000 0.497 110 T N 2.540 117.103 114.554 0.015 0.000 2.881 110 T HA 0.490 4.841 4.350 0.001 0.000 0.290 110 T C -2.823 171.886 174.700 0.015 0.000 1.000 110 T CA -1.457 60.655 62.100 0.020 0.000 0.978 110 T CB 1.960 70.845 68.868 0.028 0.000 0.997 110 T HN -0.140 nan 8.240 nan 0.000 0.443 111 P HA 0.183 nan 4.420 nan 0.000 0.263 111 P C -0.749 176.554 177.300 0.005 0.000 1.195 111 P CA -0.205 62.899 63.100 0.008 0.000 0.762 111 P CB 0.190 31.895 31.700 0.008 0.000 0.799 112 I N 2.676 123.247 120.570 0.001 0.000 2.428 112 I HA 0.299 4.470 4.170 0.001 0.000 0.279 112 I C 0.672 176.785 176.117 -0.007 0.000 1.040 112 I CA -1.199 60.099 61.300 -0.003 0.000 1.171 112 I CB 0.640 38.639 38.000 -0.003 0.000 1.312 112 I HN 0.273 nan 8.210 nan 0.000 0.470 113 A N 5.132 127.947 122.820 -0.009 0.000 2.477 113 A HA 0.159 4.480 4.320 0.001 0.000 0.246 113 A C 0.404 177.981 177.584 -0.011 0.000 1.078 113 A CA -0.159 51.873 52.037 -0.009 0.000 0.770 113 A CB -0.126 18.869 19.000 -0.009 0.000 1.011 113 A HN 0.781 nan 8.150 nan 0.000 0.494 114 N N 1.896 120.589 118.700 -0.012 0.000 2.558 114 N HA 0.408 5.149 4.740 0.001 0.000 0.233 114 N C 0.607 176.110 175.510 -0.011 0.000 1.038 114 N CA 0.219 53.261 53.050 -0.014 0.000 0.934 114 N CB 0.515 38.991 38.487 -0.018 0.000 1.175 114 N HN 0.608 nan 8.380 nan 0.000 0.512 115 G N 2.240 111.035 108.800 -0.008 0.000 3.702 115 G HA2 0.161 4.121 3.960 0.001 0.000 0.288 115 G HA3 0.161 4.121 3.960 0.001 0.000 0.288 115 G C -0.301 174.600 174.900 0.001 0.000 1.193 115 G CA -0.214 44.884 45.100 -0.003 0.000 0.952 115 G HN 0.404 nan 8.290 nan 0.000 0.544 116 V N 2.096 122.007 119.914 -0.005 0.000 2.348 116 V HA 0.279 4.400 4.120 0.001 0.000 0.270 116 V C 0.466 176.559 176.094 -0.000 0.000 1.037 116 V CA -0.642 61.655 62.300 -0.005 0.000 0.872 116 V CB 1.067 32.875 31.823 -0.025 0.000 1.002 116 V HN 0.232 nan 8.190 nan 0.000 0.464 117 L N 4.939 126.173 121.223 0.018 0.000 2.426 117 L HA 0.412 4.753 4.340 0.001 0.000 0.271 117 L C 0.642 177.538 176.870 0.044 0.000 1.169 117 L CA 0.164 55.020 54.840 0.027 0.000 0.836 117 L CB 1.116 43.194 42.059 0.030 0.000 1.112 117 L HN 0.789 nan 8.230 nan 0.000 0.465 118 T N -1.495 113.101 114.554 0.070 0.000 3.038 118 T HA 0.462 4.813 4.350 0.001 0.000 0.344 118 T C -0.309 174.535 174.700 0.241 0.000 1.054 118 T CA -0.744 61.454 62.100 0.164 0.000 1.092 118 T CB 0.990 69.890 68.868 0.053 0.000 1.031 118 T HN 0.685 nan 8.240 nan 0.000 0.482 119 T N 0.465 115.145 114.554 0.210 0.000 2.924 119 T HA 0.513 4.864 4.350 0.001 0.000 0.291 119 T C 0.665 175.293 174.700 -0.120 0.000 1.045 119 T CA -0.897 61.229 62.100 0.044 0.000 1.015 119 T CB 1.660 70.525 68.868 -0.006 0.000 1.103 119 T HN 0.180 nan 8.240 nan 0.000 0.496 120 N N 0.820 119.422 118.700 -0.163 0.000 2.250 120 N HA 0.085 4.826 4.740 0.001 0.000 0.181 120 N C 1.014 176.417 175.510 -0.177 0.000 1.017 120 N CA 1.355 54.258 53.050 -0.244 0.000 0.866 120 N CB -0.119 38.265 38.487 -0.172 0.000 0.985 120 N HN 0.971 nan 8.380 nan 0.000 0.429 121 T N -3.394 111.091 114.554 -0.114 0.000 2.865 121 T HA 0.343 4.694 4.350 0.001 0.000 0.294 121 T C 0.737 175.388 174.700 -0.082 0.000 1.119 121 T CA -0.780 61.269 62.100 -0.086 0.000 1.007 121 T CB 2.564 71.395 68.868 -0.062 0.000 1.225 121 T HN -0.073 nan 8.240 nan 0.000 0.515 122 E N 0.054 120.210 120.200 -0.074 0.000 2.107 122 E HA -0.135 4.215 4.350 0.001 0.000 0.191 122 E C 1.835 178.404 176.600 -0.052 0.000 0.982 122 E CA 1.364 57.715 56.400 -0.081 0.000 0.809 122 E CB 0.011 29.679 29.700 -0.053 0.000 0.756 122 E HN 0.844 nan 8.360 nan 0.000 0.459 123 E N 0.644 120.821 120.200 -0.038 0.000 2.038 123 E HA -0.306 4.044 4.350 0.001 0.000 0.195 123 E C 2.051 178.635 176.600 -0.027 0.000 1.000 123 E CA 1.792 58.176 56.400 -0.026 0.000 0.803 123 E CB -0.129 29.557 29.700 -0.022 0.000 0.750 123 E HN 0.282 nan 8.360 nan 0.000 0.448 124 Q N 0.050 119.831 119.800 -0.032 0.000 2.135 124 Q HA -0.159 4.182 4.340 0.001 0.000 0.204 124 Q C 2.259 178.246 176.000 -0.022 0.000 0.981 124 Q CA 1.549 57.336 55.803 -0.026 0.000 0.856 124 Q CB -0.210 28.510 28.738 -0.029 0.000 0.902 124 Q HN 0.490 nan 8.270 nan 0.000 0.425 125 A N 0.674 123.475 122.820 -0.032 0.000 1.873 125 A HA -0.130 4.190 4.320 0.001 0.000 0.215 125 A C 2.047 179.622 177.584 -0.015 0.000 1.186 125 A CA 0.942 52.963 52.037 -0.026 0.000 0.616 125 A CB -0.621 18.347 19.000 -0.053 0.000 0.823 125 A HN 0.285 nan 8.150 nan 0.000 0.442 126 L N -0.507 120.706 121.223 -0.017 0.000 2.079 126 L HA -0.213 4.127 4.340 0.001 0.000 0.210 126 L C 2.254 179.122 176.870 -0.003 0.000 1.081 126 L CA 1.660 56.496 54.840 -0.006 0.000 0.752 126 L CB -0.460 41.595 42.059 -0.007 0.000 0.896 126 L HN 0.347 nan 8.230 nan 0.000 0.433 127 D N 0.016 120.412 120.400 -0.006 0.000 2.219 127 D HA -0.127 4.514 4.640 0.001 0.000 0.205 127 D C 1.964 178.263 176.300 -0.002 0.000 0.970 127 D CA 0.993 54.990 54.000 -0.005 0.000 0.851 127 D CB 0.194 40.989 40.800 -0.007 0.000 0.943 127 D HN 0.130 nan 8.370 nan 0.000 0.488 128 R N -0.821 119.678 120.500 -0.001 0.000 2.359 128 R HA 0.384 4.725 4.340 0.001 0.000 0.231 128 R C 1.008 177.310 176.300 0.004 0.000 0.913 128 R CA 0.301 56.401 56.100 0.001 0.000 1.075 128 R CB 0.738 31.039 30.300 0.002 0.000 1.087 128 R HN -0.021 nan 8.270 nan 0.000 0.515 129 A N 0.157 122.980 122.820 0.005 0.000 2.430 129 A HA 0.341 4.662 4.320 0.001 0.000 0.243 129 A C 1.123 178.712 177.584 0.008 0.000 1.254 129 A CA 0.280 52.322 52.037 0.009 0.000 0.914 129 A CB 0.212 19.220 19.000 0.013 0.000 0.998 129 A HN 0.290 nan 8.150 nan 0.000 0.515 130 G N -0.113 108.690 108.800 0.005 0.000 2.225 130 G HA2 -0.215 3.745 3.960 0.001 0.000 0.264 130 G HA3 -0.215 3.745 3.960 0.001 0.000 0.264 130 G C 0.049 174.952 174.900 0.005 0.000 1.060 130 G CA 0.479 45.582 45.100 0.004 0.000 0.833 130 G HN 0.458 nan 8.290 nan 0.000 0.498 131 L N -1.013 120.213 121.223 0.004 0.000 2.479 131 L HA 0.384 4.725 4.340 0.001 0.000 0.249 131 L C -0.145 176.726 176.870 0.003 0.000 1.178 131 L CA -1.913 52.929 54.840 0.004 0.000 0.811 131 L CB 0.243 42.304 42.059 0.005 0.000 1.187 131 L HN -0.069 nan 8.230 nan 0.000 0.480 132 P HA -0.178 nan 4.420 nan 0.000 0.215 132 P C 1.286 178.586 177.300 0.001 0.000 1.157 132 P CA 1.689 64.790 63.100 0.001 0.000 0.874 132 P CB -0.119 31.582 31.700 0.001 0.000 0.790 133 T N -4.777 109.777 114.554 0.001 0.000 3.113 133 T HA 0.104 4.454 4.350 0.001 0.000 0.256 133 T C 0.847 175.546 174.700 -0.001 0.000 1.131 133 T CA -0.110 61.990 62.100 -0.000 0.000 1.074 133 T CB -0.795 68.073 68.868 -0.001 0.000 0.944 133 T HN -0.092 nan 8.240 nan 0.000 0.516 134 S N 1.337 117.037 115.700 -0.000 0.000 2.560 134 S HA 0.508 4.979 4.470 0.001 0.000 0.284 134 S C 1.576 176.176 174.600 -0.001 0.000 1.327 134 S CA -0.159 58.041 58.200 -0.000 0.000 1.055 134 S CB 0.938 64.138 63.200 0.001 0.000 0.868 134 S HN 0.582 nan 8.310 nan 0.000 0.506 135 A N 2.154 124.973 122.820 -0.001 0.000 2.067 135 A HA 0.122 4.443 4.320 0.001 0.000 0.217 135 A C 0.815 178.398 177.584 -0.001 0.000 1.156 135 A CA 0.798 52.834 52.037 -0.001 0.000 0.683 135 A CB 0.045 19.044 19.000 -0.002 0.000 0.808 135 A HN 0.780 nan 8.150 nan 0.000 0.455 136 E N -1.377 118.823 120.200 -0.000 0.000 2.449 136 E HA 0.325 4.676 4.350 0.001 0.000 0.278 136 E C -2.043 174.557 176.600 0.001 0.000 0.992 136 E CA -0.655 55.746 56.400 0.000 0.000 0.807 136 E CB 1.696 31.396 29.700 0.000 0.000 1.350 136 E HN 0.097 nan 8.360 nan 0.000 0.462 137 D N 1.600 122.001 120.400 0.002 0.000 2.389 137 D HA 0.159 4.800 4.640 0.001 0.000 0.256 137 D C 0.262 176.564 176.300 0.003 0.000 1.239 137 D CA -0.225 53.776 54.000 0.003 0.000 0.925 137 D CB 0.856 41.658 40.800 0.003 0.000 1.145 137 D HN 0.248 nan 8.370 nan 0.000 0.542 138 K N 1.306 121.708 120.400 0.004 0.000 2.147 138 K HA -0.064 4.256 4.320 0.001 0.000 0.205 138 K C 1.716 178.318 176.600 0.003 0.000 1.049 138 K CA 0.957 57.246 56.287 0.004 0.000 0.936 138 K CB 0.130 32.633 32.500 0.006 0.000 0.722 138 K HN 0.473 nan 8.250 nan 0.000 0.446 139 G N 1.138 109.942 108.800 0.005 0.000 2.421 139 G HA2 -0.261 3.699 3.960 0.001 0.000 0.216 139 G HA3 -0.261 3.699 3.960 0.001 0.000 0.216 139 G C 1.612 176.512 174.900 0.001 0.000 1.171 139 G CA 1.047 46.150 45.100 0.004 0.000 0.775 139 G HN 0.365 nan 8.290 nan 0.000 0.543 140 A N 0.133 122.954 122.820 0.001 0.000 1.929 140 A HA 0.013 4.333 4.320 0.001 0.000 0.216 140 A C 2.316 179.899 177.584 -0.001 0.000 1.176 140 A CA 1.786 53.822 52.037 -0.001 0.000 0.628 140 A CB -0.373 18.627 19.000 0.000 0.000 0.816 140 A HN 0.434 nan 8.150 nan 0.000 0.444 141 Q N -0.507 119.292 119.800 -0.001 0.000 2.096 141 Q HA -0.144 4.197 4.340 0.001 0.000 0.204 141 Q C 2.396 178.394 176.000 -0.003 0.000 0.982 141 Q CA 1.574 57.376 55.803 -0.002 0.000 0.850 141 Q CB -0.396 28.341 28.738 -0.001 0.000 0.901 141 Q HN 0.687 nan 8.270 nan 0.000 0.422 142 A N 0.160 122.978 122.820 -0.003 0.000 1.933 142 A HA -0.165 4.155 4.320 0.001 0.000 0.218 142 A C 2.178 179.758 177.584 -0.007 0.000 1.175 142 A CA 1.816 53.850 52.037 -0.005 0.000 0.628 142 A CB -0.681 18.316 19.000 -0.006 0.000 0.814 142 A HN 0.326 nan 8.150 nan 0.000 0.444 143 T N -0.547 114.003 114.554 -0.007 0.000 2.857 143 T HA -0.054 4.296 4.350 0.001 0.000 0.266 143 T C 1.883 176.580 174.700 -0.006 0.000 1.048 143 T CA 1.304 63.399 62.100 -0.008 0.000 1.139 143 T CB -0.318 68.545 68.868 -0.009 0.000 0.874 143 T HN 0.151 nan 8.240 nan 0.000 0.455 144 V N 2.014 121.925 119.914 -0.004 0.000 2.261 144 V HA -0.195 3.925 4.120 0.001 0.000 0.246 144 V C 2.958 179.051 176.094 -0.003 0.000 1.047 144 V CA 1.800 64.098 62.300 -0.003 0.000 1.015 144 V CB -1.324 30.498 31.823 -0.002 0.000 0.642 144 V HN 0.524 nan 8.190 nan 0.000 0.446 145 A N 0.115 122.933 122.820 -0.003 0.000 1.892 145 A HA -0.245 4.075 4.320 0.001 0.000 0.218 145 A C 2.458 180.040 177.584 -0.002 0.000 1.188 145 A CA 2.640 54.676 52.037 -0.002 0.000 0.631 145 A CB -1.013 17.986 19.000 -0.003 0.000 0.822 145 A HN 0.630 nan 8.150 nan 0.000 0.447 146 A N -0.423 122.395 122.820 -0.004 0.000 1.873 146 A HA -0.131 4.189 4.320 0.001 0.000 0.218 146 A C 2.234 179.818 177.584 0.000 0.000 1.193 146 A CA 1.757 53.792 52.037 -0.003 0.000 0.629 146 A CB -0.697 18.298 19.000 -0.008 0.000 0.826 146 A HN 0.502 nan 8.150 nan 0.000 0.447 147 L N -1.076 120.146 121.223 -0.001 0.000 2.027 147 L HA -0.148 4.192 4.340 0.001 0.000 0.206 147 L C 3.114 179.986 176.870 0.002 0.000 1.074 147 L CA 1.021 55.862 54.840 0.001 0.000 0.745 147 L CB -0.553 41.506 42.059 -0.001 0.000 0.898 147 L HN 0.441 nan 8.230 nan 0.000 0.433 148 A N -0.518 122.302 122.820 0.001 0.000 1.933 148 A HA -0.184 4.137 4.320 0.001 0.000 0.218 148 A C 2.336 179.922 177.584 0.003 0.000 1.175 148 A CA 2.281 54.318 52.037 0.001 0.000 0.628 148 A CB -0.828 18.172 19.000 -0.000 0.000 0.814 148 A HN 0.391 nan 8.150 nan 0.000 0.444 149 T N -0.043 114.513 114.554 0.004 0.000 2.904 149 T HA 0.117 4.468 4.350 0.001 0.000 0.267 149 T C 2.180 176.886 174.700 0.009 0.000 1.059 149 T CA 1.196 63.299 62.100 0.006 0.000 1.137 149 T CB -0.276 68.595 68.868 0.005 0.000 0.879 149 T HN 0.567 nan 8.240 nan 0.000 0.467 150 A N 1.484 124.310 122.820 0.010 0.000 1.873 150 A HA 0.086 4.407 4.320 0.001 0.000 0.215 150 A C 2.283 179.875 177.584 0.012 0.000 1.186 150 A CA 0.917 52.962 52.037 0.014 0.000 0.616 150 A CB -0.788 18.221 19.000 0.017 0.000 0.823 150 A HN 0.422 nan 8.150 nan 0.000 0.442 151 L N -0.555 120.672 121.223 0.006 0.000 2.013 151 L HA -0.214 4.126 4.340 0.001 0.000 0.212 151 L C 2.829 179.700 176.870 0.002 0.000 1.073 151 L CA 2.082 56.922 54.840 0.000 0.000 0.753 151 L CB -1.300 40.756 42.059 -0.004 0.000 0.890 151 L HN 0.368 nan 8.230 nan 0.000 0.432 152 T N 0.486 115.043 114.554 0.006 0.000 2.684 152 T HA -0.194 4.157 4.350 0.001 0.000 0.267 152 T C 1.995 176.707 174.700 0.021 0.000 1.036 152 T CA 1.374 63.480 62.100 0.010 0.000 1.148 152 T CB -0.318 68.556 68.868 0.010 0.000 0.863 152 T HN 0.198 nan 8.240 nan 0.000 0.436 153 L N 0.571 121.806 121.223 0.021 0.000 2.083 153 L HA -0.063 4.278 4.340 0.001 0.000 0.209 153 L C 2.926 179.822 176.870 0.042 0.000 1.083 153 L CA 1.093 55.951 54.840 0.029 0.000 0.752 153 L CB -0.581 41.492 42.059 0.024 0.000 0.899 153 L HN 0.148 nan 8.230 nan 0.000 0.433 154 R N 0.502 121.023 120.500 0.035 0.000 2.113 154 R HA -0.243 4.098 4.340 0.001 0.000 0.244 154 R C 2.149 178.495 176.300 0.077 0.000 1.142 154 R CA 1.999 58.124 56.100 0.042 0.000 0.953 154 R CB -0.278 30.028 30.300 0.010 0.000 0.860 154 R HN 0.410 nan 8.270 nan 0.000 0.438 155 E N 0.474 120.700 120.200 0.044 0.000 2.047 155 E HA -0.138 4.213 4.350 0.001 0.000 0.191 155 E C 2.239 178.958 176.600 0.198 0.000 0.987 155 E CA 0.944 57.379 56.400 0.058 0.000 0.799 155 E CB -0.107 29.598 29.700 0.009 0.000 0.752 155 E HN 0.385 nan 8.360 nan 0.000 0.449 156 L N 0.455 121.744 121.223 0.109 0.000 2.191 156 L HA -0.121 4.220 4.340 0.001 0.000 0.212 156 L C 1.742 178.656 176.870 0.074 0.000 1.103 156 L CA 0.837 55.727 54.840 0.083 0.000 0.769 156 L CB -0.158 41.928 42.059 0.045 0.000 0.908 156 L HN -0.020 nan 8.230 nan 0.000 0.438 157 R N -0.585 119.972 120.500 0.094 0.000 2.527 157 R HA 0.506 4.846 4.340 0.001 0.000 0.243 157 R C 0.133 176.450 176.300 0.029 0.000 1.206 157 R CA -0.399 55.733 56.100 0.053 0.000 1.134 157 R CB 0.325 30.655 30.300 0.049 0.000 1.347 157 R HN -0.006 nan 8.270 nan 0.000 0.580 158 A N 2.060 124.867 122.820 -0.020 0.000 2.438 158 A HA 0.158 4.479 4.320 0.001 0.000 0.280 158 A C -0.318 177.248 177.584 -0.029 0.000 1.160 158 A CA 0.019 51.999 52.037 -0.095 0.000 0.821 158 A CB -0.519 18.450 19.000 -0.053 0.000 1.101 158 A HN 0.800 nan 8.150 nan 0.000 0.515 159 H N 0.613 119.684 119.070 0.001 0.000 2.949 159 H HA 0.707 5.263 4.556 0.001 0.000 0.310 159 H C 0.131 175.459 175.328 0.001 0.000 1.405 159 H CA -0.093 55.956 56.048 0.001 0.000 1.253 159 H CB 0.819 30.581 29.762 0.001 0.000 1.932 159 H HN 0.581 nan 8.280 nan 0.000 0.602 160 S N 0.000 115.808 115.700 0.179 0.000 2.498 160 S HA 0.000 4.471 4.470 0.001 0.000 0.327 160 S CA 0.000 58.258 58.200 0.097 0.000 1.107 160 S CB 0.000 63.243 63.200 0.071 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517