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 2gpl_1_U DATA FIRST_RESID 6 DATA SEQUENCE AGYDRHITEF SKSGRLYQVE YAFKATNQNI NSLAVRGKDC TVVISQKKVP DATA SEQUENCE DKLLDPTTVS YIFCISRTIG MVVNGPIPDA RNAALRAKAE AAEFRYKYGY DATA SEQUENCE DMPCDVLAKR MANLSQIYTQ RAYMRPLGVI LTFVSVDELG PSIYKTDPAG DATA SEQUENCE YYVGYKATAT GPKQQEITTN LENHXXXXNX WEKVVEFAIT HMIDALGTEF DATA SEQUENCE SKNDLEVGVA TKDXKFFTLS AENIEERLVA IAEQD 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.504 177.584 -0.133 0.000 1.274 6 A CA 0.000 51.988 52.037 -0.082 0.000 0.836 6 A CB 0.000 18.954 19.000 -0.076 0.000 0.831 7 G N -1.033 107.596 108.800 -0.285 0.000 2.708 7 G HA2 0.083 4.043 3.960 -0.000 0.000 0.210 7 G HA3 0.083 4.043 3.960 -0.000 0.000 0.210 7 G C 0.783 175.471 174.900 -0.353 0.000 1.141 7 G CA 1.322 46.245 45.100 -0.294 0.000 0.788 7 G HN 0.470 nan 8.290 nan 0.000 0.531 8 Y N 0.872 121.049 120.300 -0.206 0.000 2.466 8 Y HA 0.053 4.603 4.550 -0.000 0.000 0.272 8 Y C 1.951 177.792 175.900 -0.098 0.000 1.169 8 Y CA -0.450 57.475 58.100 -0.291 0.000 1.285 8 Y CB 0.196 38.568 38.460 -0.146 0.000 1.078 8 Y HN 0.380 nan 8.280 nan 0.000 0.523 9 D N -0.180 120.282 120.400 0.105 0.000 2.358 9 D HA -0.094 4.546 4.640 -0.000 0.000 0.241 9 D C 1.047 177.464 176.300 0.196 0.000 1.094 9 D CA 0.434 54.520 54.000 0.143 0.000 0.907 9 D CB -0.001 40.884 40.800 0.142 0.000 0.893 9 D HN 0.335 nan 8.370 nan 0.000 0.528 10 R N -1.039 119.568 120.500 0.178 0.000 2.509 10 R HA 0.181 4.521 4.340 -0.000 0.000 0.297 10 R C 1.108 177.670 176.300 0.437 0.000 0.951 10 R CA -0.172 56.090 56.100 0.270 0.000 1.103 10 R CB 0.303 30.705 30.300 0.170 0.000 1.283 10 R HN 0.401 nan 8.270 nan 0.000 0.534 11 H N 0.223 119.407 119.070 0.190 0.000 2.557 11 H HA 0.214 4.769 4.556 -0.000 0.000 0.281 11 H C 0.970 176.354 175.328 0.093 0.000 0.990 11 H CA 0.177 56.316 56.048 0.151 0.000 1.278 11 H CB 0.834 30.684 29.762 0.148 0.000 1.451 11 H HN 0.047 nan 8.280 nan 0.000 0.516 12 I N -0.891 119.803 120.570 0.207 0.000 3.067 12 I HA 0.401 4.571 4.170 -0.000 0.000 0.312 12 I C 0.854 177.011 176.117 0.067 0.000 1.073 12 I CA -1.036 60.329 61.300 0.109 0.000 1.016 12 I CB 2.015 40.063 38.000 0.081 0.000 1.227 12 I HN -0.091 nan 8.210 nan 0.000 0.456 13 T N -0.901 113.664 114.554 0.019 0.000 3.560 13 T HA 0.386 4.736 4.350 -0.000 0.000 0.350 13 T C 0.656 175.284 174.700 -0.119 0.000 1.264 13 T CA 0.816 62.887 62.100 -0.048 0.000 0.924 13 T CB 0.183 69.018 68.868 -0.054 0.000 1.997 13 T HN 0.952 nan 8.240 nan 0.000 0.553 14 E N -0.298 119.914 120.200 0.021 0.000 3.966 14 E HA -0.230 4.120 4.350 -0.000 0.000 0.204 14 E C -0.789 175.825 176.600 0.024 0.000 1.215 14 E CA 1.895 58.302 56.400 0.011 0.000 2.203 14 E CB -1.071 28.625 29.700 -0.005 0.000 1.837 14 E HN 0.560 nan 8.360 nan 0.000 0.327 15 F N -1.396 118.570 119.950 0.027 0.000 2.641 15 F HA 0.247 4.774 4.527 -0.000 0.000 0.308 15 F C 0.846 176.662 175.800 0.027 0.000 1.105 15 F CA 0.094 58.098 58.000 0.006 0.000 0.964 15 F CB 1.723 40.724 39.000 0.002 0.000 1.294 15 F HN 0.193 nan 8.300 nan 0.000 0.442 16 S N 0.825 116.667 115.700 0.237 0.000 2.433 16 S HA 0.133 4.603 4.470 -0.000 0.000 0.216 16 S C 1.273 175.961 174.600 0.145 0.000 1.031 16 S CA 0.254 58.569 58.200 0.191 0.000 0.931 16 S CB -0.088 63.240 63.200 0.213 0.000 0.875 16 S HN 0.630 nan 8.310 nan 0.000 0.553 17 K N 2.239 122.625 120.400 -0.023 0.000 2.361 17 K HA 0.159 4.479 4.320 -0.000 0.000 0.196 17 K C 0.939 177.543 176.600 0.008 0.000 1.039 17 K CA 0.611 56.897 56.287 -0.002 0.000 1.001 17 K CB -0.117 32.380 32.500 -0.005 0.000 0.795 17 K HN 0.600 nan 8.250 nan 0.000 0.495 18 S N 1.201 116.902 115.700 0.003 0.000 3.243 18 S HA -0.230 4.240 4.470 -0.000 0.000 0.266 18 S C 1.142 175.743 174.600 0.003 0.000 0.540 18 S CA 0.437 58.607 58.200 -0.049 0.000 1.320 18 S CB -2.333 60.769 63.200 -0.164 0.000 0.710 18 S HN 0.545 nan 8.310 nan 0.000 0.316 19 G N 0.239 109.046 108.800 0.012 0.000 2.475 19 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.321 19 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.321 19 G C 0.257 175.261 174.900 0.172 0.000 0.922 19 G CA 1.049 46.161 45.100 0.020 0.000 0.843 19 G HN 0.829 nan 8.290 nan 0.000 0.511 20 R N -1.480 119.057 120.500 0.061 0.000 2.720 20 R HA 0.703 5.043 4.340 -0.000 0.000 0.272 20 R C 0.018 176.195 176.300 -0.205 0.000 0.991 20 R CA -0.954 55.065 56.100 -0.136 0.000 1.010 20 R CB 1.221 31.267 30.300 -0.424 0.000 1.141 20 R HN 0.130 nan 8.270 nan 0.000 0.494 21 L N 3.167 124.220 121.223 -0.283 0.000 2.408 21 L HA 0.264 4.604 4.340 -0.000 0.000 0.257 21 L C 0.087 176.771 176.870 -0.310 0.000 1.053 21 L CA -0.402 54.285 54.840 -0.254 0.000 0.922 21 L CB 0.614 42.556 42.059 -0.195 0.000 1.261 21 L HN 0.716 nan 8.230 nan 0.000 0.458 22 Y N 0.232 120.413 120.300 -0.198 0.000 2.151 22 Y HA -0.288 4.262 4.550 -0.000 0.000 0.284 22 Y C 2.496 177.996 175.900 -0.666 0.000 1.166 22 Y CA 1.400 59.207 58.100 -0.489 0.000 1.163 22 Y CB -0.058 38.119 38.460 -0.472 0.000 0.974 22 Y HN 0.554 nan 8.280 nan 0.000 0.511 23 Q N -0.354 119.343 119.800 -0.172 0.000 2.181 23 Q HA -0.147 4.193 4.340 -0.000 0.000 0.205 23 Q C 2.510 178.512 176.000 0.002 0.000 0.980 23 Q CA 1.388 57.162 55.803 -0.048 0.000 0.862 23 Q CB -0.689 28.076 28.738 0.046 0.000 0.905 23 Q HN 0.412 nan 8.270 nan 0.000 0.429 24 V N 1.034 120.943 119.914 -0.008 0.000 2.453 24 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 24 V C 2.044 178.283 176.094 0.242 0.000 1.048 24 V CA 1.553 63.919 62.300 0.110 0.000 1.049 24 V CB -0.369 31.515 31.823 0.101 0.000 0.672 24 V HN 0.370 nan 8.190 nan 0.000 0.457 25 E N -0.600 119.640 120.200 0.067 0.000 2.072 25 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 25 E C 2.184 178.976 176.600 0.319 0.000 0.985 25 E CA 1.428 57.900 56.400 0.121 0.000 0.801 25 E CB -0.185 29.491 29.700 -0.040 0.000 0.750 25 E HN 0.647 nan 8.360 nan 0.000 0.452 26 Y N 0.379 120.804 120.300 0.207 0.000 2.373 26 Y HA -0.000 4.550 4.550 -0.000 0.000 0.293 26 Y C 2.274 178.261 175.900 0.144 0.000 1.129 26 Y CA 0.376 58.573 58.100 0.162 0.000 1.226 26 Y CB -0.978 37.561 38.460 0.132 0.000 1.000 26 Y HN 0.031 nan 8.280 nan 0.000 0.549 27 A N -0.475 122.514 122.820 0.283 0.000 1.930 27 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 27 A C 2.026 179.682 177.584 0.121 0.000 1.175 27 A CA 1.051 53.177 52.037 0.147 0.000 0.627 27 A CB -1.226 17.816 19.000 0.070 0.000 0.815 27 A HN 0.342 nan 8.150 nan 0.000 0.443 28 F N 0.000 120.010 119.950 0.100 0.000 2.171 28 F HA -0.141 4.386 4.527 -0.000 0.000 0.300 28 F C 2.305 178.154 175.800 0.082 0.000 1.090 28 F CA 1.878 59.927 58.000 0.081 0.000 1.293 28 F CB -0.032 39.010 39.000 0.071 0.000 1.013 28 F HN 0.056 nan 8.300 nan 0.000 0.486 29 K N 0.543 121.126 120.400 0.305 0.000 2.032 29 K HA -0.123 4.197 4.320 -0.000 0.000 0.209 29 K C 2.147 178.821 176.600 0.123 0.000 1.048 29 K CA 1.342 57.747 56.287 0.196 0.000 0.927 29 K CB -0.886 31.723 32.500 0.182 0.000 0.712 29 K HN 0.161 nan 8.250 nan 0.000 0.441 30 A N 0.043 122.928 122.820 0.109 0.000 2.024 30 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 30 A C 2.038 179.647 177.584 0.042 0.000 1.164 30 A CA 2.308 54.383 52.037 0.062 0.000 0.643 30 A CB -1.287 17.745 19.000 0.053 0.000 0.806 30 A HN 0.561 nan 8.150 nan 0.000 0.451 31 T N -2.697 111.881 114.554 0.039 0.000 3.077 31 T HA -0.069 4.281 4.350 -0.000 0.000 0.269 31 T C 1.016 175.725 174.700 0.015 0.000 1.146 31 T CA 1.514 63.622 62.100 0.014 0.000 1.091 31 T CB -0.421 68.443 68.868 -0.006 0.000 0.892 31 T HN 0.369 nan 8.240 nan 0.000 0.533 32 N N 0.550 119.267 118.700 0.029 0.000 2.184 32 N HA 0.118 4.858 4.740 -0.000 0.000 0.206 32 N C 0.910 176.419 175.510 -0.002 0.000 1.151 32 N CA -0.050 53.007 53.050 0.012 0.000 0.878 32 N CB 0.069 38.575 38.487 0.032 0.000 1.014 32 N HN 0.568 nan 8.380 nan 0.000 0.512 33 Q N 1.052 120.855 119.800 0.005 0.000 2.430 33 Q HA 0.002 4.342 4.340 -0.000 0.000 0.194 33 Q C -0.316 175.677 176.000 -0.012 0.000 0.895 33 Q CA 0.669 56.474 55.803 0.005 0.000 1.034 33 Q CB -0.805 27.944 28.738 0.018 0.000 1.061 33 Q HN 0.301 nan 8.270 nan 0.000 0.518 34 N N -0.492 118.168 118.700 -0.067 0.000 3.262 34 N HA 0.038 4.778 4.740 -0.000 0.000 0.168 34 N C -1.455 174.014 175.510 -0.067 0.000 1.135 34 N CA -0.250 52.772 53.050 -0.048 0.000 2.492 34 N CB 0.398 38.870 38.487 -0.026 0.000 1.319 34 N HN 0.036 nan 8.380 nan 0.000 0.744 35 I N 1.294 121.795 120.570 -0.115 0.000 2.441 35 I HA 0.425 4.595 4.170 -0.000 0.000 0.295 35 I C -0.157 175.904 176.117 -0.093 0.000 0.994 35 I CA -0.479 60.741 61.300 -0.134 0.000 1.144 35 I CB 1.440 39.275 38.000 -0.276 0.000 1.314 35 I HN 0.137 nan 8.210 nan 0.000 0.445 36 N N 3.690 122.355 118.700 -0.058 0.000 2.370 36 N HA 0.620 5.360 4.740 -0.000 0.000 0.303 36 N C -0.700 174.781 175.510 -0.048 0.000 1.103 36 N CA -0.274 52.755 53.050 -0.035 0.000 0.848 36 N CB 2.557 41.047 38.487 0.006 0.000 1.235 36 N HN 0.690 nan 8.380 nan 0.000 0.496 37 S N 0.065 115.740 115.700 -0.042 0.000 2.579 37 S HA 0.791 5.261 4.470 -0.000 0.000 0.272 37 S C -1.194 173.384 174.600 -0.037 0.000 1.141 37 S CA -0.821 57.352 58.200 -0.046 0.000 0.843 37 S CB 1.779 64.948 63.200 -0.052 0.000 1.122 37 S HN 0.469 nan 8.310 nan 0.000 0.468 38 L N -1.610 119.594 121.223 -0.031 0.000 2.540 38 L HA 1.079 5.419 4.340 -0.000 0.000 0.256 38 L C -0.997 175.860 176.870 -0.022 0.000 1.001 38 L CA -0.904 53.920 54.840 -0.026 0.000 0.843 38 L CB 1.246 43.309 42.059 0.006 0.000 1.436 38 L HN 1.294 nan 8.230 nan 0.000 0.410 39 A N 1.338 124.139 122.820 -0.032 0.000 2.449 39 A HA 0.957 5.277 4.320 -0.000 0.000 0.302 39 A C -0.839 176.734 177.584 -0.019 0.000 1.048 39 A CA -0.099 51.926 52.037 -0.020 0.000 0.708 39 A CB 1.847 20.827 19.000 -0.033 0.000 1.274 39 A HN 1.978 nan 8.150 nan 0.000 0.410 40 V N -0.760 119.144 119.914 -0.017 0.000 3.078 40 V HA 0.788 4.908 4.120 -0.000 0.000 0.311 40 V C -0.655 175.402 176.094 -0.062 0.000 1.138 40 V CA -1.206 61.059 62.300 -0.059 0.000 1.007 40 V CB 1.878 33.636 31.823 -0.109 0.000 1.045 40 V HN 0.891 nan 8.190 nan 0.000 0.432 41 R N 1.545 121.991 120.500 -0.089 0.000 2.338 41 R HA 0.690 5.030 4.340 -0.000 0.000 0.317 41 R C 0.458 176.705 176.300 -0.089 0.000 0.968 41 R CA -0.084 55.981 56.100 -0.059 0.000 0.849 41 R CB 1.972 32.252 30.300 -0.034 0.000 1.128 41 R HN 1.120 nan 8.270 nan 0.000 0.448 42 G N 0.997 109.769 108.800 -0.046 0.000 2.509 42 G HA2 0.019 3.979 3.960 -0.000 0.000 0.269 42 G HA3 0.019 3.979 3.960 -0.000 0.000 0.269 42 G C 0.366 175.256 174.900 -0.016 0.000 1.416 42 G CA -0.400 44.676 45.100 -0.040 0.000 1.052 42 G HN 0.525 nan 8.290 nan 0.000 0.542 43 K N -0.827 119.575 120.400 0.003 0.000 2.228 43 K HA -0.025 4.295 4.320 -0.000 0.000 0.202 43 K C 0.335 176.953 176.600 0.031 0.000 1.051 43 K CA 1.574 57.869 56.287 0.013 0.000 0.960 43 K CB 0.207 32.718 32.500 0.018 0.000 0.743 43 K HN 0.565 nan 8.250 nan 0.000 0.458 44 D N -1.037 119.392 120.400 0.049 0.000 2.881 44 D HA 0.058 4.698 4.640 -0.000 0.000 0.325 44 D C -0.469 175.878 176.300 0.077 0.000 1.621 44 D CA -0.607 53.430 54.000 0.062 0.000 0.785 44 D CB -0.990 39.851 40.800 0.068 0.000 1.233 44 D HN 0.181 nan 8.370 nan 0.000 0.447 45 C N -1.706 117.635 119.300 0.068 0.000 3.318 45 C HA 0.953 5.413 4.460 -0.000 0.000 0.322 45 C C -0.862 174.150 174.990 0.037 0.000 1.398 45 C CA -0.478 58.578 59.018 0.064 0.000 1.339 45 C CB 1.586 29.397 27.740 0.118 0.000 1.668 45 C HN 0.143 nan 8.230 nan 0.000 0.462 46 T N 1.266 115.830 114.554 0.017 0.000 2.921 46 T HA 0.675 5.025 4.350 -0.000 0.000 0.297 46 T C -0.807 173.893 174.700 -0.001 0.000 1.013 46 T CA -0.328 61.783 62.100 0.018 0.000 0.990 46 T CB 1.579 70.473 68.868 0.043 0.000 1.023 46 T HN 0.861 nan 8.240 nan 0.000 0.447 47 V N 3.146 123.063 119.914 0.006 0.000 2.769 47 V HA 0.843 4.963 4.120 -0.000 0.000 0.312 47 V C -0.430 175.674 176.094 0.017 0.000 1.061 47 V CA -0.914 61.387 62.300 0.001 0.000 0.931 47 V CB 1.996 33.841 31.823 0.037 0.000 1.010 47 V HN 0.828 nan 8.190 nan 0.000 0.433 48 V N 1.899 121.823 119.914 0.016 0.000 2.569 48 V HA 0.736 4.856 4.120 -0.000 0.000 0.301 48 V C -1.069 175.024 176.094 -0.002 0.000 1.044 48 V CA -0.586 61.723 62.300 0.016 0.000 0.874 48 V CB 1.458 33.303 31.823 0.037 0.000 1.002 48 V HN 0.578 nan 8.190 nan 0.000 0.424 49 I N 3.661 124.222 120.570 -0.015 0.000 2.525 49 I HA 0.846 5.016 4.170 -0.000 0.000 0.301 49 I C 0.297 176.374 176.117 -0.067 0.000 0.992 49 I CA 0.109 61.380 61.300 -0.049 0.000 1.162 49 I CB 2.007 39.972 38.000 -0.057 0.000 1.332 49 I HN 0.932 nan 8.210 nan 0.000 0.458 50 S N 4.140 119.782 115.700 -0.096 0.000 2.543 50 S HA 0.454 4.924 4.470 -0.000 0.000 0.271 50 S C -1.143 173.375 174.600 -0.135 0.000 1.148 50 S CA -0.758 57.386 58.200 -0.094 0.000 0.914 50 S CB 0.968 64.138 63.200 -0.050 0.000 1.096 50 S HN 0.552 nan 8.310 nan 0.000 0.471 51 Q N 2.340 122.057 119.800 -0.137 0.000 2.361 51 Q HA 0.222 4.562 4.340 -0.000 0.000 0.276 51 Q C -0.453 175.498 176.000 -0.082 0.000 1.022 51 Q CA 0.317 56.039 55.803 -0.135 0.000 0.898 51 Q CB 0.620 29.322 28.738 -0.061 0.000 1.246 51 Q HN 0.466 nan 8.270 nan 0.000 0.410 52 K N 2.667 123.033 120.400 -0.057 0.000 2.483 52 K HA 0.279 4.599 4.320 -0.000 0.000 0.256 52 K C -1.284 175.324 176.600 0.013 0.000 0.961 52 K CA -0.458 55.825 56.287 -0.007 0.000 0.873 52 K CB 0.709 33.205 32.500 -0.008 0.000 1.107 52 K HN 0.344 nan 8.250 nan 0.000 0.432 53 K N 3.388 123.803 120.400 0.024 0.000 2.394 53 K HA 0.316 4.636 4.320 -0.000 0.000 0.260 53 K C -1.086 175.539 176.600 0.042 0.000 0.967 53 K CA -0.891 55.415 56.287 0.031 0.000 0.855 53 K CB 2.208 34.719 32.500 0.019 0.000 1.101 53 K HN 0.226 nan 8.250 nan 0.000 0.433 54 V N 5.109 125.045 119.914 0.037 0.000 2.266 54 V HA 0.117 4.237 4.120 -0.000 0.000 0.271 54 V C -0.973 175.138 176.094 0.028 0.000 1.032 54 V CA -1.155 61.165 62.300 0.035 0.000 0.806 54 V CB 0.505 32.345 31.823 0.028 0.000 1.052 54 V HN 0.785 nan 8.190 nan 0.000 0.449 55 P HA -0.084 nan 4.420 nan 0.000 0.212 55 P C 0.425 177.736 177.300 0.019 0.000 1.180 55 P CA 0.760 63.873 63.100 0.022 0.000 0.906 55 P CB 0.297 32.011 31.700 0.023 0.000 0.782 56 D N 0.129 120.540 120.400 0.018 0.000 2.414 56 D HA -0.005 4.635 4.640 -0.000 0.000 0.242 56 D C 1.117 177.425 176.300 0.013 0.000 1.129 56 D CA 0.156 54.165 54.000 0.014 0.000 0.885 56 D CB 1.036 41.844 40.800 0.013 0.000 1.198 56 D HN 0.033 nan 8.370 nan 0.000 0.437 57 K N 2.710 123.117 120.400 0.010 0.000 2.296 57 K HA 0.015 4.335 4.320 -0.000 0.000 0.200 57 K C 1.734 178.339 176.600 0.008 0.000 1.048 57 K CA 0.438 56.730 56.287 0.009 0.000 0.966 57 K CB 0.260 32.764 32.500 0.008 0.000 0.754 57 K HN 0.446 nan 8.250 nan 0.000 0.466 58 L N 1.222 122.450 121.223 0.007 0.000 2.478 58 L HA 0.031 4.371 4.340 -0.000 0.000 0.223 58 L C 0.962 177.835 176.870 0.005 0.000 1.140 58 L CA 0.082 54.925 54.840 0.006 0.000 0.842 58 L CB -0.203 41.859 42.059 0.005 0.000 0.953 58 L HN 0.109 nan 8.230 nan 0.000 0.452 59 L N 0.204 121.431 121.223 0.007 0.000 2.464 59 L HA 0.047 4.387 4.340 -0.000 0.000 0.264 59 L C 0.315 177.187 176.870 0.003 0.000 1.199 59 L CA -0.094 54.750 54.840 0.006 0.000 0.818 59 L CB 0.418 42.483 42.059 0.010 0.000 1.102 59 L HN -0.050 nan 8.230 nan 0.000 0.473 60 D N 2.448 122.848 120.400 -0.000 0.000 2.499 60 D HA 0.211 4.851 4.640 -0.000 0.000 0.225 60 D C -1.695 174.602 176.300 -0.005 0.000 1.124 60 D CA -2.203 51.795 54.000 -0.003 0.000 0.938 60 D CB 1.233 42.029 40.800 -0.006 0.000 1.014 60 D HN 0.101 nan 8.370 nan 0.000 0.517 61 P HA -0.251 nan 4.420 nan 0.000 0.222 61 P C 1.291 178.585 177.300 -0.010 0.000 1.154 61 P CA 2.015 65.115 63.100 -0.001 0.000 0.874 61 P CB 0.015 31.717 31.700 0.003 0.000 0.787 62 T N -4.976 109.570 114.554 -0.013 0.000 2.962 62 T HA -0.111 4.239 4.350 -0.000 0.000 0.270 62 T C 1.453 176.132 174.700 -0.035 0.000 1.088 62 T CA 1.676 63.763 62.100 -0.021 0.000 1.127 62 T CB -1.402 67.457 68.868 -0.016 0.000 0.883 62 T HN 0.254 nan 8.240 nan 0.000 0.493 63 T N -0.642 113.891 114.554 -0.035 0.000 3.145 63 T HA 0.404 4.754 4.350 -0.000 0.000 0.255 63 T C 0.220 174.876 174.700 -0.075 0.000 1.039 63 T CA -0.534 61.534 62.100 -0.052 0.000 0.928 63 T CB -0.229 68.616 68.868 -0.038 0.000 1.029 63 T HN 0.192 nan 8.240 nan 0.000 0.554 64 V N 2.105 121.982 119.914 -0.062 0.000 2.277 64 V HA 0.655 4.775 4.120 -0.000 0.000 0.269 64 V C -0.058 175.987 176.094 -0.080 0.000 1.036 64 V CA -0.481 61.782 62.300 -0.062 0.000 0.821 64 V CB 0.399 32.226 31.823 0.006 0.000 1.052 64 V HN 0.499 nan 8.190 nan 0.000 0.462 65 S N 3.210 118.780 115.700 -0.217 0.000 2.588 65 S HA 0.714 5.184 4.470 -0.000 0.000 0.275 65 S C -0.814 173.487 174.600 -0.499 0.000 1.130 65 S CA -0.318 57.736 58.200 -0.242 0.000 0.855 65 S CB 1.657 64.687 63.200 -0.284 0.000 1.116 65 S HN 0.513 nan 8.310 nan 0.000 0.472 66 Y N 1.567 121.703 120.300 -0.273 0.000 2.675 66 Y HA 0.523 5.073 4.550 -0.000 0.000 0.248 66 Y C -0.064 175.688 175.900 -0.248 0.000 1.161 66 Y CA -0.223 57.748 58.100 -0.215 0.000 1.203 66 Y CB 0.637 39.065 38.460 -0.053 0.000 1.262 66 Y HN 0.419 nan 8.280 nan 0.000 0.544 67 I N 0.561 120.940 120.570 -0.320 0.000 2.441 67 I HA 0.366 4.536 4.170 -0.000 0.000 0.295 67 I C -1.053 174.828 176.117 -0.393 0.000 0.994 67 I CA -0.657 60.551 61.300 -0.153 0.000 1.144 67 I CB 1.614 39.607 38.000 -0.012 0.000 1.314 67 I HN -0.136 nan 8.210 nan 0.000 0.445 68 F N 3.270 123.231 119.950 0.018 0.000 2.576 68 F HA 0.379 4.906 4.527 -0.000 0.000 0.313 68 F C -0.284 175.527 175.800 0.017 0.000 1.078 68 F CA -0.704 57.304 58.000 0.014 0.000 0.921 68 F CB 1.648 40.627 39.000 -0.034 0.000 1.232 68 F HN 0.260 nan 8.300 nan 0.000 0.459 69 C N 4.422 123.891 119.300 0.281 0.000 2.176 69 C HA 0.304 4.764 4.460 -0.000 0.000 0.329 69 C C 1.796 176.861 174.990 0.126 0.000 1.113 69 C CA -0.596 58.557 59.018 0.224 0.000 1.562 69 C CB -1.287 26.622 27.740 0.281 0.000 2.040 69 C HN 0.631 nan 8.230 nan 0.000 0.460 70 I N 2.241 122.830 120.570 0.033 0.000 2.286 70 I HA -0.029 4.141 4.170 -0.000 0.000 0.245 70 I C 1.551 177.682 176.117 0.023 0.000 1.104 70 I CA 1.458 62.775 61.300 0.028 0.000 1.397 70 I CB -0.872 37.144 38.000 0.026 0.000 1.072 70 I HN 0.724 nan 8.210 nan 0.000 0.417 71 S N -0.903 114.809 115.700 0.020 0.000 2.705 71 S HA 0.427 4.897 4.470 -0.000 0.000 0.280 71 S C 0.603 175.249 174.600 0.076 0.000 1.174 71 S CA -0.725 57.496 58.200 0.035 0.000 0.823 71 S CB 2.236 65.436 63.200 0.001 0.000 1.162 71 S HN 0.021 nan 8.310 nan 0.000 0.487 72 R N 0.731 121.278 120.500 0.079 0.000 2.139 72 R HA -0.066 4.274 4.340 -0.000 0.000 0.243 72 R C 1.814 178.193 176.300 0.131 0.000 1.145 72 R CA 2.891 59.055 56.100 0.106 0.000 0.976 72 R CB -1.178 29.173 30.300 0.085 0.000 0.866 72 R HN 0.903 nan 8.270 nan 0.000 0.449 73 T N -3.141 111.469 114.554 0.093 0.000 2.971 73 T HA 0.365 4.715 4.350 -0.000 0.000 0.252 73 T C 0.593 175.324 174.700 0.052 0.000 1.022 73 T CA -0.434 61.724 62.100 0.096 0.000 0.980 73 T CB 0.273 69.180 68.868 0.065 0.000 1.044 73 T HN -0.041 nan 8.240 nan 0.000 0.501 74 I N 2.467 123.023 120.570 -0.024 0.000 2.359 74 I HA 0.619 4.789 4.170 -0.000 0.000 0.294 74 I C 0.544 176.420 176.117 -0.400 0.000 0.987 74 I CA -0.670 60.552 61.300 -0.130 0.000 1.225 74 I CB 1.067 39.019 38.000 -0.081 0.000 1.366 74 I HN 0.269 nan 8.210 nan 0.000 0.466 75 G N 6.336 114.665 108.800 -0.785 0.000 2.452 75 G HA2 0.702 4.662 3.960 -0.000 0.000 0.324 75 G HA3 0.702 4.662 3.960 -0.000 0.000 0.324 75 G C -1.025 173.515 174.900 -0.601 0.000 1.214 75 G CA -0.612 43.544 45.100 -1.573 0.000 0.947 75 G HN 0.563 nan 8.290 nan 0.000 0.478 76 M N 3.159 122.535 119.600 -0.373 0.000 2.267 76 M HA 0.587 5.067 4.480 -0.000 0.000 0.289 76 M C -1.735 174.517 176.300 -0.079 0.000 1.043 76 M CA -0.862 54.269 55.300 -0.282 0.000 0.928 76 M CB 2.186 34.584 32.600 -0.338 0.000 1.613 76 M HN 0.461 nan 8.290 nan 0.000 0.450 77 V N 5.984 125.826 119.914 -0.120 0.000 2.547 77 V HA 0.763 4.883 4.120 -0.000 0.000 0.299 77 V C -1.298 174.792 176.094 -0.006 0.000 1.040 77 V CA -0.334 61.973 62.300 0.013 0.000 0.913 77 V CB 2.073 33.892 31.823 -0.006 0.000 0.992 77 V HN 0.745 nan 8.190 nan 0.000 0.449 78 V N 5.626 125.624 119.914 0.140 0.000 2.555 78 V HA 0.503 4.623 4.120 -0.000 0.000 0.302 78 V C -0.360 175.803 176.094 0.114 0.000 1.038 78 V CA -0.763 61.609 62.300 0.119 0.000 0.887 78 V CB 1.988 33.945 31.823 0.223 0.000 0.991 78 V HN 0.962 nan 8.190 nan 0.000 0.434 79 N N 2.805 121.520 118.700 0.024 0.000 2.501 79 N HA 0.746 5.486 4.740 -0.000 0.000 0.245 79 N C 0.042 175.552 175.510 0.000 0.000 0.974 79 N CA 0.316 53.352 53.050 -0.024 0.000 0.941 79 N CB 1.596 40.060 38.487 -0.037 0.000 1.122 79 N HN 1.153 nan 8.380 nan 0.000 0.507 80 G N 2.074 110.881 108.800 0.012 0.000 2.361 80 G HA2 0.035 3.995 3.960 -0.000 0.000 0.305 80 G HA3 0.035 3.995 3.960 -0.000 0.000 0.305 80 G C -3.197 171.787 174.900 0.140 0.000 1.367 80 G CA -1.073 44.055 45.100 0.046 0.000 0.951 80 G HN 0.196 nan 8.290 nan 0.000 0.615 81 P HA 0.168 nan 4.420 nan 0.000 0.265 81 P C 1.122 178.538 177.300 0.194 0.000 1.187 81 P CA -0.315 62.874 63.100 0.149 0.000 0.766 81 P CB 0.691 32.436 31.700 0.074 0.000 0.820 82 I N 7.209 127.904 120.570 0.209 0.000 2.208 82 I HA -0.141 4.029 4.170 -0.000 0.000 0.245 82 I C -0.817 175.325 176.117 0.041 0.000 1.097 82 I CA 1.708 63.055 61.300 0.079 0.000 1.363 82 I CB -1.313 36.654 38.000 -0.055 0.000 1.051 82 I HN 0.443 nan 8.210 nan 0.000 0.413 83 P HA -0.154 nan 4.420 nan 0.000 0.216 83 P C 1.036 178.328 177.300 -0.014 0.000 1.153 83 P CA 1.717 64.819 63.100 0.003 0.000 0.848 83 P CB -0.109 31.591 31.700 -0.000 0.000 0.787 84 D N -0.071 120.326 120.400 -0.005 0.000 2.144 84 D HA -0.048 4.592 4.640 -0.000 0.000 0.200 84 D C 2.217 178.493 176.300 -0.039 0.000 0.978 84 D CA 1.428 55.411 54.000 -0.028 0.000 0.833 84 D CB -0.812 39.975 40.800 -0.020 0.000 0.961 84 D HN 0.086 nan 8.370 nan 0.000 0.470 85 A N 0.744 123.563 122.820 -0.001 0.000 1.902 85 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 85 A C 2.147 179.601 177.584 -0.217 0.000 1.181 85 A CA 1.287 53.304 52.037 -0.033 0.000 0.623 85 A CB -0.410 18.680 19.000 0.151 0.000 0.818 85 A HN 0.114 nan 8.150 nan 0.000 0.443 86 R N -0.755 119.668 120.500 -0.128 0.000 2.115 86 R HA -0.132 4.208 4.340 -0.000 0.000 0.230 86 R C 2.173 178.361 176.300 -0.188 0.000 1.111 86 R CA 1.429 57.419 56.100 -0.184 0.000 0.976 86 R CB -0.423 29.863 30.300 -0.023 0.000 0.870 86 R HN 0.808 nan 8.270 nan 0.000 0.445 87 N N 0.584 119.207 118.700 -0.128 0.000 2.084 87 N HA -0.165 4.575 4.740 -0.000 0.000 0.190 87 N C 1.765 177.205 175.510 -0.117 0.000 1.030 87 N CA 1.360 54.348 53.050 -0.103 0.000 0.849 87 N CB -0.051 38.384 38.487 -0.086 0.000 1.012 87 N HN 0.183 nan 8.380 nan 0.000 0.423 88 A N 0.316 123.057 122.820 -0.133 0.000 1.933 88 A HA 0.032 4.352 4.320 -0.000 0.000 0.218 88 A C 2.313 179.798 177.584 -0.166 0.000 1.175 88 A CA 1.680 53.653 52.037 -0.108 0.000 0.628 88 A CB -1.084 17.861 19.000 -0.091 0.000 0.814 88 A HN 0.524 nan 8.150 nan 0.000 0.444 89 A N -0.380 122.230 122.820 -0.350 0.000 1.855 89 A HA 0.018 4.338 4.320 -0.000 0.000 0.215 89 A C 2.105 179.557 177.584 -0.219 0.000 1.191 89 A CA 1.634 53.404 52.037 -0.445 0.000 0.613 89 A CB -0.717 17.654 19.000 -1.048 0.000 0.829 89 A HN 0.698 nan 8.150 nan 0.000 0.442 90 L N -0.163 120.954 121.223 -0.177 0.000 2.013 90 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 90 L C 2.385 179.217 176.870 -0.064 0.000 1.073 90 L CA 2.621 57.406 54.840 -0.091 0.000 0.753 90 L CB -0.728 41.288 42.059 -0.071 0.000 0.890 90 L HN 0.400 nan 8.230 nan 0.000 0.432 91 R N 0.186 120.648 120.500 -0.062 0.000 2.070 91 R HA -0.064 4.276 4.340 -0.000 0.000 0.233 91 R C 2.186 178.464 176.300 -0.036 0.000 1.137 91 R CA 1.903 57.982 56.100 -0.036 0.000 0.945 91 R CB -1.178 29.110 30.300 -0.019 0.000 0.845 91 R HN 0.490 nan 8.270 nan 0.000 0.430 92 A N 0.535 123.333 122.820 -0.037 0.000 1.940 92 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 92 A C 2.060 179.619 177.584 -0.042 0.000 1.176 92 A CA 1.822 53.838 52.037 -0.035 0.000 0.631 92 A CB -0.432 18.597 19.000 0.048 0.000 0.814 92 A HN 0.407 nan 8.150 nan 0.000 0.446 93 K N -0.448 119.932 120.400 -0.034 0.000 2.025 93 K HA -0.030 4.290 4.320 -0.000 0.000 0.207 93 K C 2.360 178.950 176.600 -0.017 0.000 1.049 93 K CA 1.108 57.383 56.287 -0.020 0.000 0.933 93 K CB -0.316 32.176 32.500 -0.013 0.000 0.714 93 K HN 0.435 nan 8.250 nan 0.000 0.438 94 A N 1.669 124.477 122.820 -0.020 0.000 1.877 94 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 94 A C 1.928 179.510 177.584 -0.003 0.000 1.186 94 A CA 1.470 53.499 52.037 -0.014 0.000 0.620 94 A CB -0.328 18.662 19.000 -0.018 0.000 0.822 94 A HN 0.189 nan 8.150 nan 0.000 0.443 95 E N -0.102 120.091 120.200 -0.011 0.000 2.153 95 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 95 E C 2.262 178.873 176.600 0.018 0.000 0.988 95 E CA 1.203 57.603 56.400 0.000 0.000 0.811 95 E CB -0.439 29.235 29.700 -0.043 0.000 0.746 95 E HN 0.603 nan 8.360 nan 0.000 0.466 96 A N 1.251 124.057 122.820 -0.023 0.000 1.929 96 A HA 0.063 4.383 4.320 -0.000 0.000 0.216 96 A C 2.381 179.994 177.584 0.048 0.000 1.176 96 A CA 1.497 53.516 52.037 -0.031 0.000 0.628 96 A CB -0.320 18.640 19.000 -0.067 0.000 0.816 96 A HN 0.251 nan 8.150 nan 0.000 0.444 97 A N -0.104 122.740 122.820 0.040 0.000 1.873 97 A HA -0.154 4.166 4.320 -0.000 0.000 0.215 97 A C 2.041 179.676 177.584 0.085 0.000 1.186 97 A CA 1.700 53.767 52.037 0.050 0.000 0.616 97 A CB -0.566 18.442 19.000 0.013 0.000 0.823 97 A HN 0.641 nan 8.150 nan 0.000 0.442 98 E N -1.249 118.997 120.200 0.077 0.000 2.077 98 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 98 E C 1.797 178.476 176.600 0.131 0.000 0.989 98 E CA 1.421 57.876 56.400 0.092 0.000 0.800 98 E CB -0.294 29.443 29.700 0.061 0.000 0.746 98 E HN 0.551 nan 8.360 nan 0.000 0.452 99 F N 1.690 121.648 119.950 0.013 0.000 2.095 99 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 99 F C 2.485 178.275 175.800 -0.017 0.000 1.104 99 F CA 1.987 60.018 58.000 0.052 0.000 1.232 99 F CB -0.250 38.749 39.000 -0.001 0.000 0.987 99 F HN -0.034 nan 8.300 nan 0.000 0.475 100 R N -0.348 120.312 120.500 0.267 0.000 2.081 100 R HA -0.251 4.089 4.340 -0.000 0.000 0.235 100 R C 2.163 178.478 176.300 0.025 0.000 1.131 100 R CA 2.126 58.309 56.100 0.138 0.000 0.960 100 R CB -1.678 28.702 30.300 0.134 0.000 0.856 100 R HN 0.502 nan 8.270 nan 0.000 0.436 101 Y N 0.837 121.085 120.300 -0.087 0.000 2.181 101 Y HA -0.117 4.433 4.550 -0.000 0.000 0.288 101 Y C 1.493 177.251 175.900 -0.237 0.000 1.146 101 Y CA 2.017 60.041 58.100 -0.127 0.000 1.164 101 Y CB 0.033 38.430 38.460 -0.105 0.000 0.982 101 Y HN 0.063 nan 8.280 nan 0.000 0.515 102 K N -1.511 118.594 120.400 -0.492 0.000 2.137 102 K HA -0.071 4.249 4.320 -0.000 0.000 0.202 102 K C 1.097 177.091 176.600 -1.010 0.000 1.052 102 K CA 1.426 57.187 56.287 -0.876 0.000 0.961 102 K CB -0.155 31.704 32.500 -1.068 0.000 0.741 102 K HN 0.322 nan 8.250 nan 0.000 0.452 103 Y N -0.714 119.314 120.300 -0.454 0.000 2.467 103 Y HA 0.261 4.811 4.550 -0.000 0.000 0.250 103 Y C 1.360 177.168 175.900 -0.154 0.000 1.155 103 Y CA 0.012 57.871 58.100 -0.402 0.000 1.249 103 Y CB 0.792 38.778 38.460 -0.789 0.000 1.146 103 Y HN 0.207 nan 8.280 nan 0.000 0.524 104 G N 0.108 108.868 108.800 -0.066 0.000 2.184 104 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.264 104 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.264 104 G C -0.124 174.905 174.900 0.214 0.000 0.975 104 G CA 0.640 45.777 45.100 0.062 0.000 0.642 104 G HN 0.558 nan 8.290 nan 0.000 0.536 105 Y N -1.303 119.080 120.300 0.139 0.000 2.615 105 Y HA 0.717 5.267 4.550 -0.000 0.000 0.341 105 Y C -0.567 175.501 175.900 0.279 0.000 1.089 105 Y CA -1.774 56.430 58.100 0.173 0.000 1.049 105 Y CB 0.705 39.256 38.460 0.152 0.000 1.296 105 Y HN -0.023 nan 8.280 nan 0.000 0.470 106 D N 2.779 123.331 120.400 0.253 0.000 2.424 106 D HA 0.076 4.716 4.640 -0.000 0.000 0.244 106 D C -0.241 176.019 176.300 -0.067 0.000 1.134 106 D CA 0.251 54.313 54.000 0.104 0.000 0.881 106 D CB 1.165 42.023 40.800 0.097 0.000 1.191 106 D HN 0.794 nan 8.370 nan 0.000 0.445 107 M N 3.592 122.986 119.600 -0.342 0.000 2.303 107 M HA 0.109 4.589 4.480 -0.000 0.000 0.350 107 M C -2.352 173.638 176.300 -0.518 0.000 1.518 107 M CA -0.672 54.028 55.300 -0.999 0.000 1.070 107 M CB 0.572 32.536 32.600 -1.060 0.000 1.910 107 M HN -0.002 nan 8.290 nan 0.000 0.458 108 P HA 0.062 nan 4.420 nan 0.000 0.271 108 P C 0.197 177.304 177.300 -0.322 0.000 1.218 108 P CA -0.511 62.445 63.100 -0.241 0.000 0.780 108 P CB 0.768 32.380 31.700 -0.148 0.000 0.901 109 C N 2.492 121.660 119.300 -0.220 0.000 2.393 109 C HA -0.197 4.263 4.460 -0.000 0.000 0.276 109 C C 2.321 177.068 174.990 -0.407 0.000 1.215 109 C CA 2.117 61.005 59.018 -0.216 0.000 1.743 109 C CB -1.613 26.128 27.740 0.001 0.000 2.044 109 C HN 0.737 nan 8.230 nan 0.000 0.464 110 D N 0.434 120.471 120.400 -0.605 0.000 2.178 110 D HA -0.121 4.519 4.640 -0.000 0.000 0.201 110 D C 2.072 178.013 176.300 -0.597 0.000 0.980 110 D CA 1.808 55.202 54.000 -1.010 0.000 0.842 110 D CB -0.867 39.213 40.800 -1.200 0.000 0.948 110 D HN 0.449 nan 8.370 nan 0.000 0.472 111 V N 0.901 120.528 119.914 -0.478 0.000 2.307 111 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 111 V C 2.635 178.428 176.094 -0.502 0.000 1.045 111 V CA 1.285 63.329 62.300 -0.426 0.000 1.024 111 V CB -0.699 30.884 31.823 -0.400 0.000 0.651 111 V HN 0.157 nan 8.190 nan 0.000 0.449 112 L N 1.140 122.017 121.223 -0.576 0.000 2.127 112 L HA -0.088 4.252 4.340 -0.000 0.000 0.211 112 L C 2.373 178.779 176.870 -0.772 0.000 1.089 112 L CA 2.294 56.754 54.840 -0.633 0.000 0.757 112 L CB -0.989 40.654 42.059 -0.692 0.000 0.899 112 L HN 0.210 nan 8.230 nan 0.000 0.434 113 A N -0.274 122.060 122.820 -0.811 0.000 1.858 113 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 113 A C 2.464 179.587 177.584 -0.769 0.000 1.190 113 A CA 1.975 53.604 52.037 -0.680 0.000 0.617 113 A CB -0.711 18.119 19.000 -0.283 0.000 0.827 113 A HN 0.520 nan 8.150 nan 0.000 0.443 114 K N -0.634 119.159 120.400 -1.011 0.000 2.044 114 K HA -0.277 4.043 4.320 -0.000 0.000 0.210 114 K C 2.303 178.582 176.600 -0.536 0.000 1.049 114 K CA 1.961 57.615 56.287 -1.055 0.000 0.927 114 K CB -0.195 31.914 32.500 -0.652 0.000 0.713 114 K HN 0.280 nan 8.250 nan 0.000 0.443 115 R N 0.545 120.798 120.500 -0.411 0.000 2.096 115 R HA -0.098 4.242 4.340 -0.000 0.000 0.240 115 R C 2.186 178.347 176.300 -0.231 0.000 1.139 115 R CA 2.015 57.955 56.100 -0.266 0.000 0.952 115 R CB -0.396 29.765 30.300 -0.231 0.000 0.854 115 R HN 0.263 nan 8.270 nan 0.000 0.436 116 M N -0.120 119.324 119.600 -0.260 0.000 2.175 116 M HA 0.040 4.520 4.480 -0.000 0.000 0.264 116 M C 2.245 178.474 176.300 -0.118 0.000 1.063 116 M CA 1.700 56.915 55.300 -0.141 0.000 1.119 116 M CB -1.212 31.348 32.600 -0.066 0.000 1.377 116 M HN 0.344 nan 8.290 nan 0.000 0.415 117 A N 0.900 123.614 122.820 -0.177 0.000 1.877 117 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 117 A C 2.025 179.539 177.584 -0.117 0.000 1.186 117 A CA 2.086 54.059 52.037 -0.107 0.000 0.620 117 A CB -1.175 17.737 19.000 -0.147 0.000 0.822 117 A HN 0.625 nan 8.150 nan 0.000 0.443 118 N N -0.566 118.038 118.700 -0.159 0.000 2.104 118 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 118 N C 1.513 176.898 175.510 -0.209 0.000 1.024 118 N CA 1.190 54.155 53.050 -0.143 0.000 0.853 118 N CB -0.220 38.190 38.487 -0.129 0.000 1.008 118 N HN 0.272 nan 8.380 nan 0.000 0.424 119 L N 0.958 122.042 121.223 -0.231 0.000 2.042 119 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 119 L C 2.291 178.687 176.870 -0.790 0.000 1.076 119 L CA 1.548 56.172 54.840 -0.361 0.000 0.749 119 L CB -0.753 41.206 42.059 -0.167 0.000 0.893 119 L HN 0.058 nan 8.230 nan 0.000 0.432 120 S N -1.333 114.089 115.700 -0.464 0.000 2.383 120 S HA -0.201 4.269 4.470 -0.000 0.000 0.227 120 S C 1.854 176.244 174.600 -0.351 0.000 1.026 120 S CA 0.780 58.742 58.200 -0.397 0.000 0.981 120 S CB -0.248 62.921 63.200 -0.052 0.000 0.818 120 S HN 0.476 nan 8.310 nan 0.000 0.472 121 Q N 1.176 120.839 119.800 -0.230 0.000 2.181 121 Q HA -0.121 4.219 4.340 -0.000 0.000 0.205 121 Q C 1.937 177.829 176.000 -0.180 0.000 0.980 121 Q CA 1.359 57.084 55.803 -0.130 0.000 0.862 121 Q CB -0.398 28.297 28.738 -0.072 0.000 0.905 121 Q HN 0.571 nan 8.270 nan 0.000 0.429 122 I N 0.054 120.427 120.570 -0.327 0.000 2.252 122 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 122 I C 1.718 177.733 176.117 -0.170 0.000 1.102 122 I CA 0.928 62.073 61.300 -0.259 0.000 1.385 122 I CB -0.416 37.408 38.000 -0.293 0.000 1.064 122 I HN 0.146 nan 8.210 nan 0.000 0.414 123 Y N 0.219 120.478 120.300 -0.067 0.000 2.421 123 Y HA -0.147 4.403 4.550 -0.000 0.000 0.292 123 Y C 2.756 178.611 175.900 -0.075 0.000 1.136 123 Y CA 0.675 58.715 58.100 -0.099 0.000 1.255 123 Y CB -1.800 36.599 38.460 -0.100 0.000 0.991 123 Y HN 0.083 nan 8.280 nan 0.000 0.552 124 T N -0.662 113.907 114.554 0.024 0.000 2.951 124 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 124 T C 1.859 176.523 174.700 -0.060 0.000 1.073 124 T CA 1.426 63.517 62.100 -0.015 0.000 1.134 124 T CB 0.019 68.873 68.868 -0.023 0.000 0.884 124 T HN 0.429 nan 8.240 nan 0.000 0.479 125 Q N -0.379 119.396 119.800 -0.042 0.000 2.423 125 Q HA 0.181 4.521 4.340 -0.000 0.000 0.231 125 Q C 0.340 176.342 176.000 0.003 0.000 0.894 125 Q CA 0.026 55.805 55.803 -0.040 0.000 0.938 125 Q CB 0.603 29.329 28.738 -0.021 0.000 1.079 125 Q HN 0.240 nan 8.270 nan 0.000 0.552 126 R N 0.029 120.551 120.500 0.037 0.000 2.254 126 R HA 0.346 4.686 4.340 -0.000 0.000 0.318 126 R C 0.463 176.816 176.300 0.088 0.000 1.031 126 R CA 0.280 56.440 56.100 0.100 0.000 0.905 126 R CB 1.328 31.725 30.300 0.162 0.000 1.050 126 R HN 0.173 nan 8.270 nan 0.000 0.456 127 A N 3.466 126.362 122.820 0.127 0.000 1.972 127 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 127 A C 1.745 179.407 177.584 0.129 0.000 1.169 127 A CA 1.220 53.320 52.037 0.106 0.000 0.635 127 A CB -0.554 18.505 19.000 0.099 0.000 0.810 127 A HN 0.912 nan 8.150 nan 0.000 0.446 128 Y N -2.576 117.736 120.300 0.019 0.000 2.561 128 Y HA 0.365 4.915 4.550 -0.000 0.000 0.291 128 Y C 0.595 176.496 175.900 0.002 0.000 1.141 128 Y CA -0.201 57.904 58.100 0.008 0.000 1.303 128 Y CB -0.013 38.450 38.460 0.005 0.000 1.015 128 Y HN 0.057 nan 8.280 nan 0.000 0.547 129 M N 3.615 122.892 119.600 -0.537 0.000 2.180 129 M HA 0.289 4.769 4.480 -0.000 0.000 0.350 129 M C -0.203 175.961 176.300 -0.226 0.000 1.125 129 M CA -0.624 54.373 55.300 -0.505 0.000 1.031 129 M CB 1.417 33.755 32.600 -0.436 0.000 1.623 129 M HN 0.391 nan 8.290 nan 0.000 0.451 130 R N 3.484 123.842 120.500 -0.237 0.000 2.500 130 R HA 0.708 5.048 4.340 -0.000 0.000 0.275 130 R C -2.737 173.472 176.300 -0.152 0.000 1.051 130 R CA -1.326 54.696 56.100 -0.131 0.000 1.088 130 R CB -0.053 30.187 30.300 -0.101 0.000 1.063 130 R HN 0.249 nan 8.270 nan 0.000 0.511 131 P HA 0.092 nan 4.420 nan 0.000 0.274 131 P C -0.807 176.468 177.300 -0.041 0.000 1.246 131 P CA -0.433 62.694 63.100 0.045 0.000 0.795 131 P CB 0.554 32.299 31.700 0.075 0.000 1.006 132 L N 0.905 122.119 121.223 -0.014 0.000 2.292 132 L HA 0.394 4.734 4.340 -0.000 0.000 0.284 132 L C 1.393 178.237 176.870 -0.043 0.000 1.065 132 L CA -0.339 54.471 54.840 -0.049 0.000 0.806 132 L CB 0.739 42.777 42.059 -0.035 0.000 1.175 132 L HN 0.501 nan 8.230 nan 0.000 0.431 133 G N 3.797 112.575 108.800 -0.037 0.000 3.316 133 G HA2 0.405 4.365 3.960 -0.000 0.000 0.255 133 G HA3 0.405 4.365 3.960 -0.000 0.000 0.255 133 G C -0.189 174.685 174.900 -0.045 0.000 0.880 133 G CA -0.009 45.069 45.100 -0.037 0.000 1.956 133 G HN 0.415 nan 8.290 nan 0.000 0.634 134 V N -1.696 118.171 119.914 -0.079 0.000 3.188 134 V HA 0.715 4.835 4.120 -0.000 0.000 0.305 134 V C -0.811 175.223 176.094 -0.099 0.000 1.232 134 V CA -1.569 60.695 62.300 -0.060 0.000 1.043 134 V CB 2.144 33.953 31.823 -0.023 0.000 1.068 134 V HN 0.104 nan 8.190 nan 0.000 0.439 135 I N 2.378 122.907 120.570 -0.068 0.000 2.466 135 I HA 0.501 4.671 4.170 -0.000 0.000 0.289 135 I C -1.006 175.072 176.117 -0.064 0.000 1.026 135 I CA -0.558 60.708 61.300 -0.056 0.000 1.078 135 I CB 1.960 39.942 38.000 -0.030 0.000 1.249 135 I HN 0.494 nan 8.210 nan 0.000 0.429 136 L N 5.854 127.033 121.223 -0.074 0.000 2.296 136 L HA 0.520 4.860 4.340 -0.000 0.000 0.286 136 L C -0.279 176.414 176.870 -0.295 0.000 1.023 136 L CA -0.451 54.233 54.840 -0.260 0.000 0.812 136 L CB 1.561 43.431 42.059 -0.314 0.000 1.223 136 L HN 0.500 nan 8.230 nan 0.000 0.421 137 T N 2.880 117.202 114.554 -0.388 0.000 2.772 137 T HA 0.553 4.903 4.350 -0.000 0.000 0.288 137 T C -0.512 173.959 174.700 -0.381 0.000 0.994 137 T CA -0.263 61.698 62.100 -0.233 0.000 0.951 137 T CB 0.397 69.182 68.868 -0.138 0.000 0.933 137 T HN 0.104 nan 8.240 nan 0.000 0.447 138 F N 2.724 122.702 119.950 0.045 0.000 2.443 138 F HA 0.669 5.196 4.527 -0.000 0.000 0.335 138 F C 0.415 176.232 175.800 0.028 0.000 1.104 138 F CA -0.911 57.090 58.000 0.003 0.000 1.013 138 F CB 1.588 40.596 39.000 0.013 0.000 1.136 138 F HN 0.354 nan 8.300 nan 0.000 0.470 139 V N -0.021 119.957 119.914 0.108 0.000 3.007 139 V HA 0.984 5.104 4.120 -0.000 0.000 0.311 139 V C -0.696 175.422 176.094 0.040 0.000 1.120 139 V CA -0.641 61.707 62.300 0.080 0.000 0.980 139 V CB 1.510 33.361 31.823 0.047 0.000 1.033 139 V HN 1.009 nan 8.190 nan 0.000 0.429 140 S N 1.183 116.934 115.700 0.084 0.000 2.683 140 S HA 0.555 5.025 4.470 -0.000 0.000 0.264 140 S C -1.445 173.206 174.600 0.084 0.000 1.066 140 S CA -0.216 58.031 58.200 0.078 0.000 0.846 140 S CB 1.221 64.450 63.200 0.049 0.000 1.114 140 S HN 1.770 nan 8.310 nan 0.000 0.476 141 V N 2.070 122.030 119.914 0.076 0.000 2.250 141 V HA 0.396 4.516 4.120 -0.000 0.000 0.268 141 V C -0.044 176.089 176.094 0.065 0.000 1.043 141 V CA -0.325 62.017 62.300 0.070 0.000 0.814 141 V CB -0.069 31.794 31.823 0.067 0.000 1.072 141 V HN 0.932 nan 8.190 nan 0.000 0.451 142 D N 2.584 123.024 120.400 0.066 0.000 2.472 142 D HA -0.039 4.601 4.640 -0.000 0.000 0.237 142 D C 1.423 177.753 176.300 0.049 0.000 1.141 142 D CA 0.141 54.173 54.000 0.053 0.000 0.875 142 D CB 0.922 41.753 40.800 0.053 0.000 1.192 142 D HN 0.765 nan 8.370 nan 0.000 0.450 143 E N 3.830 124.057 120.200 0.046 0.000 2.461 143 E HA -0.079 4.271 4.350 -0.000 0.000 0.196 143 E C 1.545 178.159 176.600 0.024 0.000 1.129 143 E CA -0.013 56.411 56.400 0.039 0.000 0.902 143 E CB -0.452 29.273 29.700 0.042 0.000 0.963 143 E HN 0.594 nan 8.360 nan 0.000 0.503 144 L N 0.529 121.775 121.223 0.038 0.000 2.537 144 L HA -0.399 3.941 4.340 -0.000 0.000 0.215 144 L C 1.426 178.333 176.870 0.061 0.000 1.087 144 L CA 1.528 56.402 54.840 0.057 0.000 0.820 144 L CB -1.809 40.304 42.059 0.090 0.000 0.882 144 L HN 0.672 nan 8.230 nan 0.000 0.448 145 G N -1.730 107.104 108.800 0.057 0.000 2.615 145 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 145 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 145 G C -2.611 172.329 174.900 0.067 0.000 1.339 145 G CA -0.505 44.628 45.100 0.055 0.000 0.884 145 G HN 0.105 nan 8.290 nan 0.000 0.559 146 P HA 0.375 nan 4.420 nan 0.000 0.262 146 P C -0.396 176.950 177.300 0.076 0.000 1.182 146 P CA 0.686 63.822 63.100 0.059 0.000 0.761 146 P CB 0.845 32.567 31.700 0.037 0.000 0.795 147 S N 2.900 118.664 115.700 0.106 0.000 2.541 147 S HA 0.635 5.105 4.470 -0.000 0.000 0.280 147 S C -0.491 174.196 174.600 0.145 0.000 1.112 147 S CA -0.535 57.761 58.200 0.161 0.000 0.925 147 S CB 0.974 64.374 63.200 0.334 0.000 1.067 147 S HN 0.234 nan 8.310 nan 0.000 0.479 148 I N 2.903 123.481 120.570 0.013 0.000 2.478 148 I HA 0.452 4.622 4.170 -0.000 0.000 0.287 148 I C -1.702 174.333 176.117 -0.137 0.000 1.042 148 I CA -0.568 60.750 61.300 0.030 0.000 1.067 148 I CB 1.466 39.477 38.000 0.017 0.000 1.233 148 I HN 0.581 nan 8.210 nan 0.000 0.431 149 Y N 4.872 125.332 120.300 0.266 0.000 2.386 149 Y HA 0.492 5.042 4.550 -0.000 0.000 0.334 149 Y C -0.306 175.830 175.900 0.392 0.000 1.002 149 Y CA -0.760 57.549 58.100 0.348 0.000 1.068 149 Y CB 2.376 41.011 38.460 0.291 0.000 1.203 149 Y HN 0.406 nan 8.280 nan 0.000 0.443 150 K N 1.796 122.519 120.400 0.539 0.000 2.371 150 K HA 0.742 5.062 4.320 -0.000 0.000 0.251 150 K C -0.968 175.893 176.600 0.435 0.000 0.934 150 K CA -0.569 55.951 56.287 0.388 0.000 0.798 150 K CB 1.653 34.274 32.500 0.201 0.000 1.204 150 K HN 0.740 nan 8.250 nan 0.000 0.427 151 T N -0.236 114.519 114.554 0.335 0.000 2.907 151 T HA 0.575 4.924 4.350 -0.000 0.000 0.292 151 T C -0.861 173.958 174.700 0.199 0.000 1.043 151 T CA -0.780 61.508 62.100 0.312 0.000 1.003 151 T CB 1.560 70.589 68.868 0.268 0.000 1.084 151 T HN 0.651 nan 8.240 nan 0.000 0.483 152 D N 0.518 121.034 120.400 0.193 0.000 2.585 152 D HA 0.527 5.167 4.640 -0.000 0.000 0.254 152 D C -2.377 173.860 176.300 -0.104 0.000 1.067 152 D CA -2.211 51.781 54.000 -0.013 0.000 1.090 152 D CB 0.299 41.151 40.800 0.086 0.000 1.408 152 D HN 0.249 nan 8.370 nan 0.000 0.554 153 P HA 0.076 nan 4.420 nan 0.000 0.231 153 P C 0.662 177.975 177.300 0.020 0.000 1.158 153 P CA 1.159 64.123 63.100 -0.226 0.000 0.763 153 P CB 0.066 31.518 31.700 -0.414 0.000 0.805 154 A N -0.882 122.043 122.820 0.175 0.000 2.218 154 A HA 0.456 4.776 4.320 -0.000 0.000 0.209 154 A C 1.707 179.405 177.584 0.191 0.000 1.168 154 A CA 0.763 52.957 52.037 0.263 0.000 0.804 154 A CB -0.991 18.245 19.000 0.393 0.000 0.834 154 A HN 0.230 nan 8.150 nan 0.000 0.482 155 G N -2.212 106.689 108.800 0.169 0.000 2.141 155 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.242 155 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.242 155 G C 0.018 175.059 174.900 0.234 0.000 0.982 155 G CA 0.323 45.501 45.100 0.130 0.000 0.662 155 G HN 0.881 nan 8.290 nan 0.000 0.527 156 Y N 0.842 121.252 120.300 0.183 0.000 2.307 156 Y HA 0.649 5.199 4.550 -0.000 0.000 0.324 156 Y C 0.058 176.150 175.900 0.320 0.000 1.238 156 Y CA -0.613 57.618 58.100 0.219 0.000 1.280 156 Y CB 0.802 39.375 38.460 0.187 0.000 1.248 156 Y HN 0.833 nan 8.280 nan 0.000 0.508 157 Y N 3.508 123.436 120.300 -0.620 0.000 2.604 157 Y HA 0.664 5.214 4.550 -0.000 0.000 0.331 157 Y C -2.284 173.328 175.900 -0.481 0.000 1.158 157 Y CA -1.354 56.569 58.100 -0.296 0.000 1.056 157 Y CB 0.687 39.121 38.460 -0.043 0.000 1.330 157 Y HN 0.738 nan 8.280 nan 0.000 0.457 158 V N 1.306 121.014 119.914 -0.344 0.000 3.282 158 V HA 0.890 5.010 4.120 -0.000 0.000 0.295 158 V C -0.615 175.309 176.094 -0.284 0.000 1.451 158 V CA -0.207 61.794 62.300 -0.499 0.000 1.062 158 V CB 2.121 33.608 31.823 -0.560 0.000 1.128 158 V HN 1.531 nan 8.190 nan 0.000 0.456 159 G N 1.157 109.667 108.800 -0.483 0.000 2.412 159 G HA2 0.664 4.624 3.960 -0.000 0.000 0.318 159 G HA3 0.664 4.624 3.960 -0.000 0.000 0.318 159 G C -1.857 172.654 174.900 -0.650 0.000 1.146 159 G CA -0.216 44.383 45.100 -0.835 0.000 0.882 159 G HN 0.618 nan 8.290 nan 0.000 0.501 160 Y N -0.597 119.493 120.300 -0.351 0.000 2.576 160 Y HA 0.381 4.931 4.550 -0.000 0.000 0.346 160 Y C 1.269 177.084 175.900 -0.142 0.000 1.018 160 Y CA -1.013 56.986 58.100 -0.168 0.000 1.050 160 Y CB 2.692 41.094 38.460 -0.097 0.000 1.280 160 Y HN 0.507 nan 8.280 nan 0.000 0.474 161 K N 1.333 121.785 120.400 0.087 0.000 2.167 161 K HA 0.441 4.761 4.320 -0.000 0.000 0.203 161 K C -0.032 176.585 176.600 0.028 0.000 1.052 161 K CA 1.029 57.334 56.287 0.030 0.000 0.956 161 K CB 0.322 32.839 32.500 0.028 0.000 0.735 161 K HN 0.602 nan 8.250 nan 0.000 0.451 162 A N 0.073 122.934 122.820 0.068 0.000 2.597 162 A HA 0.534 4.854 4.320 -0.000 0.000 0.292 162 A C -1.060 176.523 177.584 -0.003 0.000 1.057 162 A CA -0.595 51.451 52.037 0.016 0.000 0.674 162 A CB 1.822 20.820 19.000 -0.002 0.000 1.278 162 A HN -0.063 nan 8.150 nan 0.000 0.416 163 T N -1.002 113.491 114.554 -0.102 0.000 2.739 163 T HA 0.861 5.211 4.350 -0.000 0.000 0.303 163 T C -1.386 173.222 174.700 -0.153 0.000 1.389 163 T CA 0.428 62.385 62.100 -0.238 0.000 1.001 163 T CB 1.538 69.978 68.868 -0.712 0.000 1.436 163 T HN 2.457 nan 8.240 nan 0.000 0.500 164 A N 1.131 123.863 122.820 -0.148 0.000 2.572 164 A HA 0.851 5.171 4.320 -0.000 0.000 0.295 164 A C -0.979 176.561 177.584 -0.074 0.000 1.072 164 A CA -0.612 51.379 52.037 -0.077 0.000 0.691 164 A CB 1.953 20.939 19.000 -0.023 0.000 1.291 164 A HN 0.821 nan 8.150 nan 0.000 0.404 165 T N -0.038 114.487 114.554 -0.048 0.000 2.993 165 T HA 0.816 5.166 4.350 -0.000 0.000 0.312 165 T C -0.060 174.629 174.700 -0.020 0.000 1.115 165 T CA 0.145 62.227 62.100 -0.030 0.000 1.027 165 T CB 1.632 70.475 68.868 -0.043 0.000 1.116 165 T HN 2.488 nan 8.240 nan 0.000 0.464 166 G N 2.868 111.667 108.800 -0.002 0.000 2.346 166 G HA2 0.205 4.165 3.960 -0.000 0.000 0.294 166 G HA3 0.205 4.165 3.960 -0.000 0.000 0.294 166 G C -2.721 172.185 174.900 0.011 0.000 1.294 166 G CA -0.701 44.396 45.100 -0.006 0.000 0.962 166 G HN 0.463 nan 8.290 nan 0.000 0.508 167 P HA 0.004 nan 4.420 nan 0.000 0.215 167 P C 1.088 178.399 177.300 0.018 0.000 1.153 167 P CA 1.551 64.660 63.100 0.015 0.000 0.853 167 P CB 0.064 31.769 31.700 0.008 0.000 0.788 168 K N -0.185 120.225 120.400 0.017 0.000 2.675 168 K HA 0.072 4.392 4.320 -0.000 0.000 0.213 168 K C 1.616 178.230 176.600 0.023 0.000 1.074 168 K CA -0.183 56.117 56.287 0.021 0.000 1.172 168 K CB -0.007 32.508 32.500 0.025 0.000 0.927 168 K HN 0.082 nan 8.250 nan 0.000 0.471 169 Q N 1.649 121.462 119.800 0.021 0.000 2.077 169 Q HA -0.287 4.053 4.340 -0.000 0.000 0.206 169 Q C 1.844 177.859 176.000 0.024 0.000 0.989 169 Q CA 1.972 57.787 55.803 0.019 0.000 0.853 169 Q CB 0.173 28.924 28.738 0.021 0.000 0.907 169 Q HN 0.327 nan 8.270 nan 0.000 0.418 170 Q N 0.586 120.402 119.800 0.026 0.000 2.096 170 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 170 Q C 1.738 177.757 176.000 0.032 0.000 0.982 170 Q CA 2.317 58.137 55.803 0.028 0.000 0.850 170 Q CB -0.129 28.623 28.738 0.024 0.000 0.901 170 Q HN 0.444 nan 8.270 nan 0.000 0.422 171 E N -0.243 119.975 120.200 0.030 0.000 2.051 171 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 171 E C 1.853 178.479 176.600 0.043 0.000 0.991 171 E CA 1.394 57.813 56.400 0.032 0.000 0.799 171 E CB -0.278 29.438 29.700 0.026 0.000 0.748 171 E HN 0.369 nan 8.360 nan 0.000 0.449 172 I N 1.014 121.610 120.570 0.045 0.000 2.163 172 I HA -0.237 3.933 4.170 -0.000 0.000 0.243 172 I C 2.024 178.179 176.117 0.062 0.000 1.085 172 I CA 1.519 62.853 61.300 0.056 0.000 1.347 172 I CB -1.819 36.208 38.000 0.045 0.000 1.044 172 I HN 0.123 nan 8.210 nan 0.000 0.408 173 T N 1.260 115.843 114.554 0.049 0.000 2.652 173 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 173 T C 1.970 176.712 174.700 0.071 0.000 1.039 173 T CA 2.608 64.741 62.100 0.055 0.000 1.153 173 T CB -0.744 68.152 68.868 0.047 0.000 0.863 173 T HN 0.589 nan 8.240 nan 0.000 0.428 174 T N 1.542 116.134 114.554 0.063 0.000 2.759 174 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 174 T C 1.909 176.662 174.700 0.087 0.000 1.042 174 T CA 1.376 63.515 62.100 0.066 0.000 1.140 174 T CB -0.574 68.324 68.868 0.050 0.000 0.864 174 T HN 0.312 nan 8.240 nan 0.000 0.455 175 N N 1.692 120.449 118.700 0.095 0.000 2.043 175 N HA -0.074 4.666 4.740 -0.000 0.000 0.193 175 N C 1.960 177.590 175.510 0.201 0.000 1.037 175 N CA 1.539 54.669 53.050 0.133 0.000 0.851 175 N CB -0.401 38.160 38.487 0.123 0.000 1.027 175 N HN 0.480 nan 8.380 nan 0.000 0.422 176 L N 0.964 122.289 121.223 0.169 0.000 2.056 176 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 176 L C 2.449 179.426 176.870 0.179 0.000 1.078 176 L CA 0.978 55.918 54.840 0.167 0.000 0.749 176 L CB -0.454 41.668 42.059 0.104 0.000 0.901 176 L HN 0.194 nan 8.230 nan 0.000 0.433 177 E N 0.429 120.710 120.200 0.135 0.000 2.070 177 E HA -0.254 4.096 4.350 -0.000 0.000 0.197 177 E C 1.915 178.592 176.600 0.128 0.000 1.004 177 E CA 1.746 58.216 56.400 0.117 0.000 0.805 177 E CB -0.240 29.513 29.700 0.087 0.000 0.744 177 E HN 0.569 nan 8.360 nan 0.000 0.451 178 N N -0.122 118.658 118.700 0.134 0.000 2.069 178 N HA -0.157 4.583 4.740 -0.000 0.000 0.191 178 N C 1.275 176.873 175.510 0.147 0.000 1.031 178 N CA 0.367 53.490 53.050 0.120 0.000 0.852 178 N CB -0.223 38.331 38.487 0.112 0.000 1.018 178 N HN 0.202 nan 8.380 nan 0.000 0.423 187 E N 2.238 122.124 120.200 -0.522 0.000 2.058 187 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 187 E C 2.008 178.554 176.600 -0.090 0.000 0.997 187 E CA 2.267 58.400 56.400 -0.445 0.000 0.801 187 E CB -0.104 29.192 29.700 -0.673 0.000 0.746 187 E HN -0.075 nan 8.360 nan 0.000 0.450 188 K N 0.192 120.547 120.400 -0.073 0.000 2.148 188 K HA -0.035 4.285 4.320 -0.000 0.000 0.204 188 K C 2.101 178.762 176.600 0.102 0.000 1.050 188 K CA 0.617 56.917 56.287 0.021 0.000 0.942 188 K CB -0.368 32.140 32.500 0.012 0.000 0.724 188 K HN 0.089 nan 8.250 nan 0.000 0.446 189 V N 0.891 120.865 119.914 0.099 0.000 2.427 189 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 189 V C 2.413 178.612 176.094 0.175 0.000 1.051 189 V CA 1.114 63.476 62.300 0.103 0.000 1.048 189 V CB -0.329 31.537 31.823 0.071 0.000 0.666 189 V HN -0.057 nan 8.190 nan 0.000 0.456 190 V N -0.022 120.014 119.914 0.204 0.000 2.407 190 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 190 V C 2.380 178.580 176.094 0.177 0.000 1.055 190 V CA 1.961 64.385 62.300 0.207 0.000 1.049 190 V CB -0.601 31.392 31.823 0.283 0.000 0.662 190 V HN 0.611 nan 8.190 nan 0.000 0.455 191 E N -0.529 119.768 120.200 0.160 0.000 2.072 191 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 191 E C 2.017 178.726 176.600 0.182 0.000 0.985 191 E CA 1.399 57.882 56.400 0.138 0.000 0.801 191 E CB -0.240 29.519 29.700 0.098 0.000 0.750 191 E HN 0.609 nan 8.360 nan 0.000 0.452 192 F N 1.871 121.861 119.950 0.067 0.000 2.095 192 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 192 F C 2.138 177.994 175.800 0.094 0.000 1.104 192 F CA 1.550 59.601 58.000 0.084 0.000 1.232 192 F CB -0.633 38.362 39.000 -0.008 0.000 0.987 192 F HN -0.036 nan 8.300 nan 0.000 0.475 193 A N 1.240 124.334 122.820 0.456 0.000 1.859 193 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 193 A C 2.375 180.044 177.584 0.142 0.000 1.198 193 A CA 2.475 54.685 52.037 0.290 0.000 0.629 193 A CB -1.452 17.665 19.000 0.195 0.000 0.830 193 A HN 0.534 nan 8.150 nan 0.000 0.446 194 I N -0.785 119.856 120.570 0.119 0.000 2.286 194 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 194 I C 2.606 178.799 176.117 0.125 0.000 1.115 194 I CA 1.639 63.001 61.300 0.103 0.000 1.392 194 I CB -0.788 37.268 38.000 0.094 0.000 1.065 194 I HN 0.297 nan 8.210 nan 0.000 0.418 195 T N -0.434 114.160 114.554 0.066 0.000 2.622 195 T HA -0.222 4.128 4.350 -0.000 0.000 0.266 195 T C 1.826 176.486 174.700 -0.067 0.000 1.047 195 T CA 1.436 63.528 62.100 -0.013 0.000 1.159 195 T CB -0.482 68.338 68.868 -0.081 0.000 0.863 195 T HN 0.413 nan 8.240 nan 0.000 0.422 196 H N 0.009 118.941 119.070 -0.230 0.000 2.489 196 H HA -0.022 4.534 4.556 -0.000 0.000 0.293 196 H C 2.263 177.567 175.328 -0.040 0.000 1.066 196 H CA 1.410 57.344 56.048 -0.189 0.000 1.305 196 H CB -0.160 29.410 29.762 -0.321 0.000 1.386 196 H HN 0.271 nan 8.280 nan 0.000 0.551 197 M N 0.706 120.389 119.600 0.138 0.000 2.175 197 M HA -0.073 4.407 4.480 -0.000 0.000 0.264 197 M C 1.919 178.356 176.300 0.228 0.000 1.063 197 M CA 1.346 56.759 55.300 0.189 0.000 1.119 197 M CB -0.156 32.566 32.600 0.203 0.000 1.377 197 M HN 0.104 nan 8.290 nan 0.000 0.415 198 I N -0.091 120.586 120.570 0.179 0.000 2.286 198 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 198 I C 1.614 177.695 176.117 -0.060 0.000 1.104 198 I CA 0.920 62.226 61.300 0.011 0.000 1.397 198 I CB -0.779 37.202 38.000 -0.033 0.000 1.072 198 I HN 0.242 nan 8.210 nan 0.000 0.417 199 D N 1.633 121.988 120.400 -0.075 0.000 2.087 199 D HA -0.191 4.449 4.640 -0.000 0.000 0.192 199 D C 2.243 178.511 176.300 -0.054 0.000 0.993 199 D CA 1.800 55.739 54.000 -0.101 0.000 0.828 199 D CB -0.399 40.292 40.800 -0.182 0.000 0.968 199 D HN 0.319 nan 8.370 nan 0.000 0.448 200 A N 0.161 122.971 122.820 -0.016 0.000 1.972 200 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 200 A C 2.229 179.820 177.584 0.011 0.000 1.169 200 A CA 0.888 52.932 52.037 0.012 0.000 0.635 200 A CB -0.534 18.493 19.000 0.045 0.000 0.810 200 A HN 0.231 nan 8.150 nan 0.000 0.446 201 L N -1.441 119.790 121.223 0.015 0.000 2.529 201 L HA 0.195 4.535 4.340 -0.000 0.000 0.223 201 L C 1.580 178.419 176.870 -0.051 0.000 1.113 201 L CA 0.428 55.272 54.840 0.006 0.000 0.861 201 L CB -0.227 41.870 42.059 0.064 0.000 1.012 201 L HN 0.543 nan 8.230 nan 0.000 0.461 202 G N 1.462 110.216 108.800 -0.076 0.000 2.305 202 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.287 202 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.287 202 G C 0.089 174.897 174.900 -0.154 0.000 1.036 202 G CA 0.684 45.725 45.100 -0.099 0.000 0.887 202 G HN 0.336 nan 8.290 nan 0.000 0.505 203 T N -0.995 113.403 114.554 -0.259 0.000 2.906 203 T HA 0.599 4.949 4.350 -0.000 0.000 0.295 203 T C -0.572 173.745 174.700 -0.638 0.000 1.061 203 T CA -0.679 61.180 62.100 -0.401 0.000 1.000 203 T CB 2.460 71.063 68.868 -0.441 0.000 1.103 203 T HN 0.231 nan 8.240 nan 0.000 0.486 204 E N 0.537 120.427 120.200 -0.516 0.000 2.242 204 E HA 0.668 5.018 4.350 -0.000 0.000 0.275 204 E C -1.512 174.781 176.600 -0.511 0.000 1.002 204 E CA -0.528 55.617 56.400 -0.425 0.000 0.841 204 E CB 0.684 30.271 29.700 -0.188 0.000 1.109 204 E HN 0.455 nan 8.360 nan 0.000 0.394 205 F N 1.146 121.093 119.950 -0.005 0.000 2.546 205 F HA 0.412 4.939 4.527 -0.000 0.000 0.320 205 F C 0.695 176.497 175.800 0.003 0.000 1.076 205 F CA -0.899 57.101 58.000 0.000 0.000 0.928 205 F CB 1.872 40.874 39.000 0.004 0.000 1.189 205 F HN 0.486 nan 8.300 nan 0.000 0.465 206 S N 1.212 117.042 115.700 0.217 0.000 2.647 206 S HA 0.323 4.793 4.470 -0.000 0.000 0.284 206 S C 0.863 175.527 174.600 0.106 0.000 1.134 206 S CA -0.577 57.694 58.200 0.119 0.000 1.027 206 S CB 1.168 64.417 63.200 0.081 0.000 1.180 206 S HN 0.800 nan 8.310 nan 0.000 0.521 207 K N -0.027 120.413 120.400 0.066 0.000 2.365 207 K HA 0.129 4.449 4.320 -0.000 0.000 0.197 207 K C 0.247 176.866 176.600 0.030 0.000 1.042 207 K CA 0.619 56.934 56.287 0.046 0.000 0.987 207 K CB -0.406 32.116 32.500 0.037 0.000 0.779 207 K HN 0.399 nan 8.250 nan 0.000 0.484 208 N N 1.200 119.922 118.700 0.037 0.000 2.235 208 N HA 0.018 4.758 4.740 -0.000 0.000 0.209 208 N C -0.249 175.277 175.510 0.028 0.000 1.122 208 N CA 0.230 53.295 53.050 0.025 0.000 0.845 208 N CB 0.829 39.332 38.487 0.026 0.000 1.004 208 N HN 0.240 nan 8.380 nan 0.000 0.499 209 D N -0.073 120.350 120.400 0.039 0.000 2.389 209 D HA 0.200 4.840 4.640 -0.000 0.000 0.206 209 D C 0.679 176.926 176.300 -0.089 0.000 1.055 209 D CA 0.223 54.252 54.000 0.048 0.000 0.856 209 D CB 1.324 42.252 40.800 0.214 0.000 0.957 209 D HN 0.182 nan 8.370 nan 0.000 0.509 210 L N -0.068 121.079 121.223 -0.127 0.000 2.260 210 L HA 0.552 4.892 4.340 -0.000 0.000 0.265 210 L C -0.186 176.621 176.870 -0.105 0.000 1.015 210 L CA -0.809 53.909 54.840 -0.204 0.000 0.826 210 L CB 2.089 43.997 42.059 -0.253 0.000 1.373 210 L HN -0.261 nan 8.230 nan 0.000 0.450 211 E N 0.149 120.287 120.200 -0.104 0.000 2.311 211 E HA 0.520 4.870 4.350 -0.000 0.000 0.281 211 E C -2.062 174.501 176.600 -0.061 0.000 0.905 211 E CA -0.407 55.956 56.400 -0.061 0.000 0.778 211 E CB 2.472 32.146 29.700 -0.043 0.000 1.240 211 E HN 0.260 nan 8.360 nan 0.000 0.410 212 V N 2.468 122.352 119.914 -0.050 0.000 2.709 212 V HA 0.816 4.936 4.120 -0.000 0.000 0.308 212 V C 0.211 176.238 176.094 -0.113 0.000 1.062 212 V CA -0.523 61.744 62.300 -0.055 0.000 0.901 212 V CB 1.924 33.734 31.823 -0.021 0.000 1.003 212 V HN 0.707 nan 8.190 nan 0.000 0.425 213 G N 2.288 111.010 108.800 -0.131 0.000 2.495 213 G HA2 0.714 4.674 3.960 -0.000 0.000 0.318 213 G HA3 0.714 4.674 3.960 -0.000 0.000 0.318 213 G C -1.514 173.120 174.900 -0.442 0.000 1.257 213 G CA -0.620 44.292 45.100 -0.314 0.000 0.962 213 G HN 0.595 nan 8.290 nan 0.000 0.483 214 V N 0.462 119.761 119.914 -1.025 0.000 2.709 214 V HA 0.803 4.923 4.120 -0.000 0.000 0.308 214 V C 0.053 175.525 176.094 -1.037 0.000 1.062 214 V CA -0.859 60.853 62.300 -0.979 0.000 0.901 214 V CB 1.593 32.572 31.823 -1.407 0.000 1.003 214 V HN 1.196 nan 8.190 nan 0.000 0.425 215 A N 3.028 125.631 122.820 -0.363 0.000 2.342 215 A HA 0.989 5.309 4.320 -0.000 0.000 0.323 215 A C -0.028 177.503 177.584 -0.088 0.000 1.125 215 A CA -0.147 51.840 52.037 -0.083 0.000 0.785 215 A CB 1.644 20.757 19.000 0.188 0.000 1.221 215 A HN 1.090 nan 8.150 nan 0.000 0.463 216 T N -1.039 113.505 114.554 -0.017 0.000 2.778 216 T HA 0.609 4.959 4.350 -0.000 0.000 0.293 216 T C -0.291 174.459 174.700 0.082 0.000 1.144 216 T CA -0.955 61.176 62.100 0.050 0.000 1.010 216 T CB 0.757 69.681 68.868 0.094 0.000 1.325 216 T HN 0.608 nan 8.240 nan 0.000 0.515 217 K N 1.791 122.243 120.400 0.087 0.000 2.473 217 K HA 0.194 4.514 4.320 -0.000 0.000 0.277 217 K C -0.098 176.554 176.600 0.087 0.000 1.052 217 K CA 0.949 57.285 56.287 0.081 0.000 1.114 217 K CB -1.177 31.368 32.500 0.075 0.000 0.869 217 K HN 0.714 nan 8.250 nan 0.000 0.481 221 F N 5.632 125.609 119.950 0.044 0.000 2.539 221 F HA 0.714 5.241 4.527 -0.000 0.000 0.318 221 F C -1.690 174.095 175.800 -0.025 0.000 1.135 221 F CA -0.522 57.412 58.000 -0.110 0.000 0.915 221 F CB 0.972 39.922 39.000 -0.082 0.000 1.176 221 F HN 0.443 nan 8.300 nan 0.000 0.440 222 F N 1.691 121.020 119.950 -1.036 0.000 2.643 222 F HA 0.811 5.338 4.527 -0.000 0.000 0.314 222 F C -1.016 174.245 175.800 -0.898 0.000 1.096 222 F CA -1.022 56.523 58.000 -0.758 0.000 0.953 222 F CB 1.348 40.090 39.000 -0.429 0.000 1.345 222 F HN 0.492 nan 8.300 nan 0.000 0.468 223 T N 0.400 114.773 114.554 -0.302 0.000 2.823 223 T HA 0.695 5.045 4.350 -0.000 0.000 0.279 223 T C -0.434 174.248 174.700 -0.030 0.000 0.998 223 T CA -0.792 61.166 62.100 -0.236 0.000 0.994 223 T CB 1.169 69.959 68.868 -0.131 0.000 0.960 223 T HN 0.806 nan 8.240 nan 0.000 0.448 224 L N 2.707 123.917 121.223 -0.021 0.000 2.472 224 L HA 0.439 4.779 4.340 -0.000 0.000 0.260 224 L C 1.260 178.149 176.870 0.031 0.000 1.209 224 L CA -0.768 54.107 54.840 0.058 0.000 0.817 224 L CB 0.513 42.631 42.059 0.099 0.000 1.106 224 L HN 0.976 nan 8.230 nan 0.000 0.479 225 S N 0.019 115.746 115.700 0.044 0.000 2.722 225 S HA 0.513 4.983 4.470 -0.000 0.000 0.292 225 S C 0.858 175.475 174.600 0.029 0.000 1.135 225 S CA -0.262 57.953 58.200 0.025 0.000 1.003 225 S CB 1.620 64.833 63.200 0.022 0.000 1.067 225 S HN 0.669 nan 8.310 nan 0.000 0.546 226 A N 0.750 123.581 122.820 0.019 0.000 1.917 226 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 226 A C 2.070 179.672 177.584 0.029 0.000 1.182 226 A CA 1.688 53.737 52.037 0.020 0.000 0.633 226 A CB -0.961 18.048 19.000 0.015 0.000 0.819 226 A HN 0.825 nan 8.150 nan 0.000 0.448 227 E N 0.144 120.361 120.200 0.030 0.000 2.107 227 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 227 E C 1.736 178.365 176.600 0.048 0.000 0.982 227 E CA 1.128 57.548 56.400 0.033 0.000 0.809 227 E CB -0.628 29.087 29.700 0.026 0.000 0.756 227 E HN 0.821 nan 8.360 nan 0.000 0.459 228 N N 0.494 119.233 118.700 0.065 0.000 2.244 228 N HA -0.064 4.676 4.740 -0.000 0.000 0.183 228 N C 1.978 177.551 175.510 0.106 0.000 1.016 228 N CA 0.606 53.718 53.050 0.104 0.000 0.866 228 N CB 0.038 38.616 38.487 0.153 0.000 0.980 228 N HN 0.128 nan 8.380 nan 0.000 0.430 229 I N 0.906 121.524 120.570 0.081 0.000 2.233 229 I HA -0.176 3.994 4.170 -0.000 0.000 0.243 229 I C 2.548 178.700 176.117 0.058 0.000 1.093 229 I CA 0.990 62.332 61.300 0.069 0.000 1.380 229 I CB -0.358 37.667 38.000 0.043 0.000 1.067 229 I HN 0.098 nan 8.210 nan 0.000 0.413 230 E N 1.791 122.019 120.200 0.048 0.000 2.097 230 E HA -0.319 4.031 4.350 -0.000 0.000 0.196 230 E C 1.982 178.605 176.600 0.038 0.000 1.000 230 E CA 1.955 58.380 56.400 0.042 0.000 0.804 230 E CB -0.269 29.451 29.700 0.034 0.000 0.740 230 E HN 0.466 nan 8.360 nan 0.000 0.454 231 E N -0.783 119.439 120.200 0.038 0.000 2.153 231 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 231 E C 2.056 178.671 176.600 0.025 0.000 0.988 231 E CA 0.932 57.347 56.400 0.026 0.000 0.811 231 E CB -0.018 29.697 29.700 0.024 0.000 0.746 231 E HN 0.031 nan 8.360 nan 0.000 0.466 232 R N -0.195 120.330 120.500 0.043 0.000 2.062 232 R HA -0.014 4.326 4.340 -0.000 0.000 0.226 232 R C 2.157 178.486 176.300 0.048 0.000 1.125 232 R CA 0.668 56.796 56.100 0.046 0.000 0.966 232 R CB -0.458 29.888 30.300 0.077 0.000 0.861 232 R HN 0.177 nan 8.270 nan 0.000 0.433 233 L N -0.186 121.070 121.223 0.054 0.000 2.083 233 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 233 L C 2.110 179.005 176.870 0.042 0.000 1.083 233 L CA 1.363 56.238 54.840 0.059 0.000 0.752 233 L CB -0.722 41.378 42.059 0.068 0.000 0.899 233 L HN 0.015 nan 8.230 nan 0.000 0.433 234 V N -0.547 119.386 119.914 0.032 0.000 2.358 234 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 234 V C 2.678 178.782 176.094 0.016 0.000 1.047 234 V CA 1.519 63.832 62.300 0.021 0.000 1.035 234 V CB -0.991 30.841 31.823 0.016 0.000 0.658 234 V HN 0.494 nan 8.190 nan 0.000 0.452 235 A N 1.011 123.840 122.820 0.015 0.000 1.902 235 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 235 A C 2.082 179.676 177.584 0.017 0.000 1.181 235 A CA 2.183 54.226 52.037 0.010 0.000 0.623 235 A CB -0.641 18.360 19.000 0.003 0.000 0.818 235 A HN 0.693 nan 8.150 nan 0.000 0.443 236 I N -1.779 118.806 120.570 0.026 0.000 2.493 236 I HA 0.024 4.194 4.170 -0.000 0.000 0.254 236 I C 2.249 178.376 176.117 0.016 0.000 1.160 236 I CA 1.197 62.513 61.300 0.027 0.000 1.445 236 I CB -0.953 37.071 38.000 0.040 0.000 1.086 236 I HN 0.149 nan 8.210 nan 0.000 0.433 237 A N 0.869 123.699 122.820 0.017 0.000 1.873 237 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 237 A C 1.683 179.270 177.584 0.005 0.000 1.186 237 A CA 1.160 53.203 52.037 0.009 0.000 0.616 237 A CB -0.875 18.132 19.000 0.012 0.000 0.823 237 A HN 0.623 nan 8.150 nan 0.000 0.442 238 E N -0.362 119.842 120.200 0.006 0.000 2.148 238 E HA 0.200 4.550 4.350 -0.000 0.000 0.308 238 E C 0.246 176.849 176.600 0.004 0.000 1.278 238 E CA -0.026 56.377 56.400 0.004 0.000 1.368 238 E CB 0.024 29.726 29.700 0.003 0.000 1.229 238 E HN 0.672 nan 8.360 nan 0.000 0.494 239 Q N 0.163 119.964 119.800 0.002 0.000 1.466 239 Q HA -0.003 4.337 4.340 -0.000 0.000 0.156 239 Q C -0.370 175.628 176.000 -0.003 0.000 0.637 239 Q CA -0.033 55.772 55.803 0.003 0.000 0.669 239 Q CB 0.631 29.374 28.738 0.008 0.000 1.155 239 Q HN 0.250 nan 8.270 nan 0.000 0.356 240 D N 0.000 120.396 120.400 -0.007 0.000 6.856 240 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 240 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 240 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683