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 3bwo_1_C DATA FIRST_RESID 18 DATA SEQUENCE IPMSDFVVNL DHGDPTAYEE YWRKMGDRCT VTIRGCDLMS YFSDMTNLCW DATA SEQUENCE FLEPELEDAI KDLHGVVGNA ATEDRYIVVG TGSTQLCQAA VHALSSLARS DATA SEQUENCE QPVSVVAAAP FYSTYVEETT YVRSGMYKWE GDAWGFDKKG PYIELVTSPN DATA SEQUENCE NPDGTIRETV VXXXXXXXAK VIHDFAYYWP HYTPITRRQD HDIMLFTFSX DATA SEQUENCE ITGHAGSRIG WALVKDKEVA KKMVEYIIVN SIGVSKESQV RTAKILNVLK DATA SEQUENCE ETCKSESESE NFFKYGREMM KNRWEKLREV VKESDAFTLP KYPEAFCNYF DATA SEQUENCE GKSLESYPAF AWLGTKEETD LVSELRRHKV MSRAGERCGS DKKHVRVSML DATA SEQUENCE SREDVFNVFL ERLANMK 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 18 I HA 0.000 nan 4.170 nan 0.000 0.288 18 I C 0.000 176.141 176.117 0.040 0.000 1.063 18 I CA 0.000 61.322 61.300 0.037 0.000 1.566 18 I CB 0.000 38.013 38.000 0.022 0.000 1.214 19 P HA 0.178 nan 4.420 nan 0.000 0.266 19 P C 0.781 178.119 177.300 0.064 0.000 1.419 19 P CA 0.098 63.221 63.100 0.039 0.000 1.112 19 P CB 1.126 32.845 31.700 0.031 0.000 1.438 20 M N 3.010 122.640 119.600 0.051 0.000 2.419 20 M HA -0.184 4.296 4.480 -0.000 0.000 0.260 20 M C 1.297 177.650 176.300 0.089 0.000 1.073 20 M CA 1.644 56.978 55.300 0.056 0.000 1.056 20 M CB -0.679 31.906 32.600 -0.025 0.000 1.394 20 M HN 0.132 nan 8.290 nan 0.000 0.444 21 S N -0.401 115.339 115.700 0.066 0.000 2.515 21 S HA -0.045 4.425 4.470 -0.000 0.000 0.231 21 S C 1.081 175.734 174.600 0.088 0.000 0.987 21 S CA 1.038 59.276 58.200 0.064 0.000 0.936 21 S CB -0.365 62.852 63.200 0.028 0.000 0.766 21 S HN 0.561 nan 8.310 nan 0.000 0.528 22 D N 0.305 120.769 120.400 0.107 0.000 2.348 22 D HA 0.196 4.836 4.640 -0.000 0.000 0.211 22 D C 0.020 176.386 176.300 0.111 0.000 0.998 22 D CA -0.000 54.050 54.000 0.084 0.000 0.873 22 D CB -0.013 40.824 40.800 0.061 0.000 0.925 22 D HN 0.332 nan 8.370 nan 0.000 0.524 23 F N 1.322 121.281 119.950 0.015 0.000 2.467 23 F HA 0.177 4.704 4.527 -0.000 0.000 0.362 23 F C 0.049 175.866 175.800 0.028 0.000 1.090 23 F CA -0.549 57.464 58.000 0.021 0.000 1.202 23 F CB 0.610 39.623 39.000 0.022 0.000 1.113 23 F HN -0.349 nan 8.300 nan 0.000 0.541 24 V N 7.044 126.862 119.914 -0.160 0.000 2.465 24 V HA 0.214 4.334 4.120 -0.000 0.000 0.279 24 V C -0.295 175.865 176.094 0.110 0.000 1.045 24 V CA -0.807 61.493 62.300 -0.000 0.000 0.938 24 V CB 1.253 33.031 31.823 -0.074 0.000 0.986 24 V HN 0.481 nan 8.190 nan 0.000 0.467 25 V N 4.925 124.955 119.914 0.193 0.000 2.348 25 V HA 0.286 4.406 4.120 -0.000 0.000 0.270 25 V C 0.364 176.496 176.094 0.064 0.000 1.037 25 V CA -0.456 61.960 62.300 0.194 0.000 0.872 25 V CB 1.050 33.001 31.823 0.214 0.000 1.002 25 V HN 0.839 nan 8.190 nan 0.000 0.464 26 N N 5.572 124.280 118.700 0.015 0.000 2.589 26 N HA 0.382 5.122 4.740 -0.000 0.000 0.232 26 N C -0.201 175.142 175.510 -0.280 0.000 1.015 26 N CA -0.188 52.791 53.050 -0.117 0.000 0.931 26 N CB 1.202 39.644 38.487 -0.076 0.000 1.150 26 N HN 0.627 nan 8.380 nan 0.000 0.512 27 L N 1.909 122.975 121.223 -0.262 0.000 3.218 27 L HA 0.209 4.549 4.340 -0.000 0.000 0.279 27 L C 1.064 177.815 176.870 -0.198 0.000 1.287 27 L CA -0.132 54.546 54.840 -0.270 0.000 1.024 27 L CB 0.542 42.414 42.059 -0.311 0.000 1.409 27 L HN 0.290 nan 8.230 nan 0.000 0.580 28 D N 0.066 120.305 120.400 -0.267 0.000 2.183 28 D HA -0.087 4.553 4.640 -0.000 0.000 0.205 28 D C 0.870 177.180 176.300 0.016 0.000 0.962 28 D CA 0.861 54.803 54.000 -0.096 0.000 0.849 28 D CB 0.308 41.063 40.800 -0.075 0.000 0.978 28 D HN 0.500 nan 8.370 nan 0.000 0.488 29 H N -2.592 116.551 119.070 0.122 0.000 2.525 29 H HA 0.634 5.190 4.556 -0.000 0.000 0.340 29 H C 0.825 176.282 175.328 0.214 0.000 1.168 29 H CA -0.945 55.195 56.048 0.154 0.000 1.247 29 H CB 1.304 31.122 29.762 0.093 0.000 1.568 29 H HN -0.088 nan 8.280 nan 0.000 0.536 30 G N 0.667 109.772 108.800 0.508 0.000 3.562 30 G HA2 0.012 3.972 3.960 -0.000 0.000 0.279 30 G HA3 0.012 3.972 3.960 -0.000 0.000 0.279 30 G C -0.377 174.656 174.900 0.223 0.000 1.314 30 G CA -0.396 44.930 45.100 0.377 0.000 1.189 30 G HN 0.758 nan 8.290 nan 0.000 0.562 31 D N 1.923 122.465 120.400 0.237 0.000 2.349 31 D HA 0.123 4.763 4.640 -0.000 0.000 0.266 31 D C -1.531 174.816 176.300 0.078 0.000 1.293 31 D CA -1.725 52.304 54.000 0.048 0.000 0.926 31 D CB 1.236 41.920 40.800 -0.192 0.000 1.090 31 D HN 0.114 nan 8.370 nan 0.000 0.502 32 P HA 0.011 nan 4.420 nan 0.000 0.232 32 P C 0.456 177.829 177.300 0.122 0.000 1.738 32 P CA 0.003 63.187 63.100 0.140 0.000 0.948 32 P CB -0.549 31.320 31.700 0.282 0.000 1.943 33 T N -3.413 111.175 114.554 0.056 0.000 3.148 33 T HA 0.117 4.467 4.350 -0.000 0.000 0.253 33 T C 1.720 176.442 174.700 0.037 0.000 1.134 33 T CA 0.552 62.684 62.100 0.054 0.000 1.051 33 T CB -0.225 68.671 68.868 0.047 0.000 0.959 33 T HN 0.103 nan 8.240 nan 0.000 0.525 34 A N 0.579 123.360 122.820 -0.065 0.000 2.067 34 A HA 0.076 4.396 4.320 -0.000 0.000 0.219 34 A C 1.677 179.188 177.584 -0.123 0.000 1.158 34 A CA 0.747 52.678 52.037 -0.175 0.000 0.661 34 A CB -0.834 17.934 19.000 -0.387 0.000 0.801 34 A HN 0.634 nan 8.150 nan 0.000 0.452 35 Y N -0.610 119.804 120.300 0.190 0.000 2.500 35 Y HA 0.086 4.636 4.550 -0.000 0.000 0.270 35 Y C 2.062 178.137 175.900 0.292 0.000 1.134 35 Y CA 0.355 58.618 58.100 0.272 0.000 1.293 35 Y CB -0.235 38.458 38.460 0.388 0.000 1.063 35 Y HN 0.515 nan 8.280 nan 0.000 0.534 36 E N 0.886 121.274 120.200 0.314 0.000 2.086 36 E HA -0.290 4.060 4.350 -0.000 0.000 0.200 36 E C 2.028 178.759 176.600 0.218 0.000 1.012 36 E CA 1.571 58.115 56.400 0.241 0.000 0.812 36 E CB 0.068 29.845 29.700 0.128 0.000 0.743 36 E HN 0.320 nan 8.360 nan 0.000 0.453 37 E N 0.053 120.359 120.200 0.176 0.000 2.048 37 E HA -0.249 4.101 4.350 -0.000 0.000 0.202 37 E C 1.871 178.522 176.600 0.086 0.000 1.021 37 E CA 1.580 58.060 56.400 0.132 0.000 0.825 37 E CB -0.716 29.078 29.700 0.158 0.000 0.756 37 E HN 0.439 nan 8.360 nan 0.000 0.454 38 Y N -0.194 120.056 120.300 -0.083 0.000 2.040 38 Y HA -0.286 4.264 4.550 -0.000 0.000 0.275 38 Y C 2.258 177.973 175.900 -0.308 0.000 1.171 38 Y CA 2.542 60.407 58.100 -0.391 0.000 1.123 38 Y CB -0.999 37.024 38.460 -0.728 0.000 0.963 38 Y HN 0.112 nan 8.280 nan 0.000 0.493 39 W N 0.322 121.596 121.300 -0.044 0.000 2.421 39 W HA -0.093 4.567 4.660 0.000 0.000 0.270 39 W C 2.755 179.195 176.519 -0.132 0.000 1.233 39 W CA 1.172 58.446 57.345 -0.117 0.000 1.226 39 W CB -0.255 29.242 29.460 0.062 0.000 1.121 39 W HN -0.026 nan 8.180 nan 0.000 0.579 40 R N 1.276 121.835 120.500 0.099 0.000 2.090 40 R HA -0.119 4.221 4.340 -0.000 0.000 0.228 40 R C 1.759 178.040 176.300 -0.030 0.000 1.110 40 R CA 1.256 57.386 56.100 0.049 0.000 0.973 40 R CB -0.152 30.177 30.300 0.049 0.000 0.869 40 R HN 0.153 nan 8.270 nan 0.000 0.440 41 K N -0.218 120.110 120.400 -0.120 0.000 2.155 41 K HA -0.034 4.286 4.320 -0.000 0.000 0.203 41 K C 1.972 178.457 176.600 -0.192 0.000 1.052 41 K CA 0.911 57.105 56.287 -0.155 0.000 0.948 41 K CB 0.004 32.385 32.500 -0.198 0.000 0.728 41 K HN 0.116 nan 8.250 nan 0.000 0.448 42 M N 0.584 120.017 119.600 -0.278 0.000 2.346 42 M HA -0.060 4.420 4.480 -0.000 0.000 0.263 42 M C 1.320 177.575 176.300 -0.075 0.000 1.064 42 M CA 1.381 56.549 55.300 -0.220 0.000 1.083 42 M CB -1.594 30.900 32.600 -0.177 0.000 1.399 42 M HN 0.386 nan 8.290 nan 0.000 0.435 43 G N 1.050 109.826 108.800 -0.041 0.000 2.575 43 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.267 43 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.267 43 G C 0.221 175.124 174.900 0.005 0.000 1.264 43 G CA 0.352 45.443 45.100 -0.014 0.000 0.935 43 G HN 0.355 nan 8.290 nan 0.000 0.568 44 D N 0.702 121.102 120.400 -0.001 0.000 2.265 44 D HA -0.055 4.585 4.640 -0.000 0.000 0.208 44 D C 2.437 178.737 176.300 0.000 0.000 0.977 44 D CA 1.530 55.530 54.000 -0.000 0.000 0.871 44 D CB -0.184 40.613 40.800 -0.004 0.000 0.925 44 D HN 0.723 nan 8.370 nan 0.000 0.485 45 R N -0.375 120.126 120.500 0.001 0.000 2.341 45 R HA 0.025 4.365 4.340 -0.000 0.000 0.213 45 R C 1.125 177.431 176.300 0.010 0.000 1.082 45 R CA 0.874 56.976 56.100 0.003 0.000 1.017 45 R CB -0.723 29.579 30.300 0.003 0.000 0.860 45 R HN 0.178 nan 8.270 nan 0.000 0.473 46 C N -0.156 119.156 119.300 0.021 0.000 2.865 46 C HA 0.199 4.659 4.460 -0.000 0.000 0.280 46 C C 0.518 175.492 174.990 -0.026 0.000 1.255 46 C CA -0.318 58.706 59.018 0.010 0.000 1.705 46 C CB -0.196 27.583 27.740 0.064 0.000 2.080 46 C HN 0.432 nan 8.230 nan 0.000 0.591 47 T N 2.328 116.874 114.554 -0.013 0.000 2.849 47 T HA 0.158 4.508 4.350 -0.000 0.000 0.289 47 T C -0.039 174.641 174.700 -0.034 0.000 1.010 47 T CA 0.873 62.961 62.100 -0.019 0.000 1.161 47 T CB 0.361 69.221 68.868 -0.012 0.000 0.989 47 T HN 0.127 nan 8.240 nan 0.000 0.523 48 V N 4.684 124.576 119.914 -0.038 0.000 2.398 48 V HA 0.410 4.530 4.120 -0.000 0.000 0.286 48 V C 0.468 176.543 176.094 -0.032 0.000 1.026 48 V CA -0.614 61.659 62.300 -0.045 0.000 0.868 48 V CB 1.986 33.774 31.823 -0.057 0.000 0.982 48 V HN 0.941 nan 8.190 nan 0.000 0.443 49 T N 6.528 121.064 114.554 -0.031 0.000 2.807 49 T HA 0.692 5.042 4.350 -0.000 0.000 0.279 49 T C -0.450 174.236 174.700 -0.024 0.000 0.993 49 T CA -0.165 61.921 62.100 -0.024 0.000 0.970 49 T CB 0.915 69.771 68.868 -0.020 0.000 0.950 49 T HN 0.419 nan 8.240 nan 0.000 0.441 50 I N 3.305 123.862 120.570 -0.021 0.000 2.468 50 I HA 0.378 4.548 4.170 -0.000 0.000 0.284 50 I C 0.539 176.645 176.117 -0.018 0.000 1.038 50 I CA -0.889 60.399 61.300 -0.021 0.000 1.083 50 I CB 1.604 39.591 38.000 -0.022 0.000 1.223 50 I HN 0.352 nan 8.210 nan 0.000 0.443 51 R N 2.805 123.295 120.500 -0.016 0.000 2.738 51 R HA 0.223 4.563 4.340 -0.000 0.000 0.275 51 R C 1.414 177.704 176.300 -0.016 0.000 1.121 51 R CA 0.213 56.304 56.100 -0.015 0.000 1.207 51 R CB 0.465 30.758 30.300 -0.013 0.000 1.141 51 R HN 0.822 nan 8.270 nan 0.000 0.571 52 G N -0.042 108.749 108.800 -0.015 0.000 2.421 52 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 52 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 52 G C 1.218 176.106 174.900 -0.019 0.000 1.143 52 G CA 0.884 45.973 45.100 -0.017 0.000 0.784 52 G HN 0.758 nan 8.290 nan 0.000 0.541 53 C N -0.041 119.249 119.300 -0.016 0.000 2.754 53 C HA 0.359 4.819 4.460 -0.000 0.000 0.276 53 C C -0.091 174.890 174.990 -0.016 0.000 1.264 53 C CA -1.520 57.488 59.018 -0.017 0.000 1.700 53 C CB -0.693 27.040 27.740 -0.012 0.000 1.885 53 C HN 0.122 nan 8.230 nan 0.000 0.607 54 D N 1.362 121.753 120.400 -0.016 0.000 2.344 54 D HA 0.369 5.009 4.640 -0.000 0.000 0.244 54 D C 1.004 177.294 176.300 -0.016 0.000 1.134 54 D CA -0.006 53.987 54.000 -0.013 0.000 0.930 54 D CB 0.579 41.371 40.800 -0.013 0.000 1.175 54 D HN 0.422 nan 8.370 nan 0.000 0.437 55 L N -0.278 120.940 121.223 -0.007 0.000 3.781 55 L HA -0.294 4.046 4.340 -0.000 0.000 0.426 55 L C 1.370 178.222 176.870 -0.030 0.000 1.197 55 L CA 0.097 54.934 54.840 -0.005 0.000 0.907 55 L CB -1.578 40.478 42.059 -0.005 0.000 1.812 55 L HN 0.466 nan 8.230 nan 0.000 0.956 56 M N -1.042 118.536 119.600 -0.038 0.000 2.193 56 M HA -0.032 4.448 4.480 -0.000 0.000 0.265 56 M C 1.510 177.736 176.300 -0.125 0.000 1.071 56 M CA 1.164 56.417 55.300 -0.078 0.000 1.140 56 M CB 0.089 32.653 32.600 -0.061 0.000 1.369 56 M HN 0.466 nan 8.290 nan 0.000 0.423 57 S N -0.601 115.059 115.700 -0.067 0.000 2.568 57 S HA -0.011 4.459 4.470 -0.000 0.000 0.282 57 S C 0.738 175.264 174.600 -0.125 0.000 1.338 57 S CA -0.259 57.897 58.200 -0.074 0.000 1.045 57 S CB 0.423 63.666 63.200 0.072 0.000 0.873 57 S HN 0.288 nan 8.310 nan 0.000 0.516 58 Y N 2.197 122.305 120.300 -0.320 0.000 2.274 58 Y HA 0.001 4.551 4.550 -0.000 0.000 0.290 58 Y C 0.461 176.216 175.900 -0.243 0.000 1.145 58 Y CA 0.686 58.540 58.100 -0.410 0.000 1.203 58 Y CB 0.040 38.023 38.460 -0.795 0.000 0.984 58 Y HN 0.526 nan 8.280 nan 0.000 0.533 59 F N -1.377 118.758 119.950 0.310 0.000 2.385 59 F HA 0.256 4.783 4.527 -0.000 0.000 0.336 59 F C 1.120 177.077 175.800 0.261 0.000 1.100 59 F CA -0.480 57.698 58.000 0.297 0.000 1.116 59 F CB 1.205 40.210 39.000 0.008 0.000 1.166 59 F HN -0.340 nan 8.300 nan 0.000 0.511 60 S N -0.444 115.557 115.700 0.501 0.000 2.545 60 S HA 0.064 4.534 4.470 -0.000 0.000 0.232 60 S C -0.589 174.151 174.600 0.233 0.000 1.070 60 S CA 0.266 58.645 58.200 0.298 0.000 0.923 60 S CB 0.175 63.528 63.200 0.256 0.000 0.806 60 S HN 0.734 nan 8.310 nan 0.000 0.506 61 D N -0.022 120.543 120.400 0.274 0.000 2.369 61 D HA 0.206 4.846 4.640 -0.000 0.000 0.212 61 D C 0.143 176.556 176.300 0.188 0.000 1.326 61 D CA -0.184 53.920 54.000 0.173 0.000 0.933 61 D CB 0.330 41.201 40.800 0.118 0.000 1.516 61 D HN -0.213 nan 8.370 nan 0.000 0.557 62 M N 1.888 121.539 119.600 0.086 0.000 2.686 62 M HA 0.041 4.521 4.480 -0.000 0.000 0.246 62 M C 1.406 177.736 176.300 0.050 0.000 1.096 62 M CA 0.653 55.966 55.300 0.021 0.000 1.076 62 M CB -1.032 31.474 32.600 -0.156 0.000 1.504 62 M HN 0.391 nan 8.290 nan 0.000 0.524 63 T N 0.598 115.191 114.554 0.065 0.000 3.043 63 T HA 0.049 4.399 4.350 -0.000 0.000 0.263 63 T C 0.854 175.600 174.700 0.077 0.000 1.094 63 T CA 0.554 62.687 62.100 0.055 0.000 1.127 63 T CB 0.120 69.014 68.868 0.042 0.000 0.905 63 T HN 0.327 nan 8.240 nan 0.000 0.490 64 N N 0.899 119.661 118.700 0.103 0.000 2.472 64 N HA 0.319 5.059 4.740 -0.000 0.000 0.289 64 N C 0.726 176.299 175.510 0.104 0.000 1.156 64 N CA -0.575 52.534 53.050 0.098 0.000 0.940 64 N CB 1.514 40.041 38.487 0.066 0.000 1.200 64 N HN -0.056 nan 8.380 nan 0.000 0.511 65 L N 0.998 122.262 121.223 0.068 0.000 2.012 65 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 65 L C 1.023 177.858 176.870 -0.059 0.000 1.073 65 L CA 1.619 56.459 54.840 -0.001 0.000 0.748 65 L CB -0.124 41.851 42.059 -0.139 0.000 0.891 65 L HN 0.665 nan 8.230 nan 0.000 0.431 66 C N 2.180 121.378 119.300 -0.170 0.000 2.183 66 C HA 0.148 4.608 4.460 -0.000 0.000 0.409 66 C C 1.675 176.420 174.990 -0.407 0.000 1.022 66 C CA -0.886 57.822 59.018 -0.518 0.000 1.367 66 C CB -1.678 25.732 27.740 -0.551 0.000 1.650 66 C HN 0.740 nan 8.230 nan 0.000 0.499 67 W N 3.331 124.559 121.300 -0.120 0.000 2.848 67 W HA 0.046 4.706 4.660 0.000 0.000 0.241 67 W C 0.671 177.293 176.519 0.170 0.000 1.289 67 W CA -0.347 57.030 57.345 0.054 0.000 1.396 67 W CB -1.024 28.533 29.460 0.162 0.000 1.138 67 W HN 0.796 nan 8.180 nan 0.000 0.677 68 F N 0.064 120.059 119.950 0.077 0.000 2.639 68 F HA 0.437 4.964 4.527 -0.000 0.000 0.302 68 F C 0.098 175.938 175.800 0.067 0.000 1.097 68 F CA -1.119 56.953 58.000 0.119 0.000 1.294 68 F CB -1.067 37.801 39.000 -0.220 0.000 1.027 68 F HN -0.210 nan 8.300 nan 0.000 0.550 69 L N 2.079 123.260 121.223 -0.069 0.000 2.260 69 L HA 0.450 4.790 4.340 -0.000 0.000 0.289 69 L C -0.052 176.840 176.870 0.036 0.000 1.057 69 L CA -0.599 54.216 54.840 -0.043 0.000 0.811 69 L CB 0.623 42.596 42.059 -0.144 0.000 1.184 69 L HN 0.059 nan 8.230 nan 0.000 0.429 70 E N 6.639 126.868 120.200 0.047 0.000 2.324 70 E HA 0.187 4.537 4.350 -0.000 0.000 0.271 70 E C -1.893 174.701 176.600 -0.009 0.000 1.028 70 E CA -1.596 54.824 56.400 0.032 0.000 0.890 70 E CB 1.222 30.933 29.700 0.019 0.000 1.004 70 E HN 0.492 nan 8.360 nan 0.000 0.431 71 P HA -0.193 nan 4.420 nan 0.000 0.216 71 P C 0.227 177.495 177.300 -0.053 0.000 1.153 71 P CA 1.391 64.477 63.100 -0.023 0.000 0.858 71 P CB 0.266 31.962 31.700 -0.007 0.000 0.789 72 E N -0.930 119.236 120.200 -0.056 0.000 2.118 72 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 72 E C 1.839 178.366 176.600 -0.121 0.000 0.992 72 E CA 0.794 57.146 56.400 -0.080 0.000 0.804 72 E CB -1.046 28.609 29.700 -0.075 0.000 0.741 72 E HN 0.149 nan 8.360 nan 0.000 0.458 73 L N 1.071 122.219 121.223 -0.125 0.000 2.072 73 L HA -0.092 4.248 4.340 -0.000 0.000 0.205 73 L C 2.155 178.894 176.870 -0.219 0.000 1.079 73 L CA 1.816 56.547 54.840 -0.183 0.000 0.752 73 L CB -0.364 41.608 42.059 -0.145 0.000 0.906 73 L HN 0.095 nan 8.230 nan 0.000 0.436 74 E N -0.668 119.437 120.200 -0.159 0.000 2.085 74 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 74 E C 1.587 178.087 176.600 -0.167 0.000 0.994 74 E CA 1.592 57.896 56.400 -0.161 0.000 0.801 74 E CB 0.042 29.685 29.700 -0.095 0.000 0.743 74 E HN 0.558 nan 8.360 nan 0.000 0.453 75 D N -0.040 120.279 120.400 -0.135 0.000 2.097 75 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 75 D C 1.824 178.035 176.300 -0.148 0.000 0.984 75 D CA 1.298 55.228 54.000 -0.117 0.000 0.826 75 D CB -0.377 40.369 40.800 -0.089 0.000 0.973 75 D HN 0.262 nan 8.370 nan 0.000 0.460 76 A N 0.947 123.654 122.820 -0.187 0.000 1.877 76 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 76 A C 2.407 179.816 177.584 -0.292 0.000 1.186 76 A CA 1.051 52.957 52.037 -0.218 0.000 0.620 76 A CB -0.843 18.009 19.000 -0.246 0.000 0.822 76 A HN 0.184 nan 8.150 nan 0.000 0.443 77 I N -0.379 119.929 120.570 -0.435 0.000 2.118 77 I HA -0.338 3.832 4.170 -0.000 0.000 0.241 77 I C 2.554 178.489 176.117 -0.304 0.000 1.070 77 I CA 1.960 62.881 61.300 -0.632 0.000 1.327 77 I CB -0.313 37.127 38.000 -0.934 0.000 1.034 77 I HN 0.309 nan 8.210 nan 0.000 0.405 78 K N 0.410 120.701 120.400 -0.182 0.000 2.026 78 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 78 K C 1.770 178.347 176.600 -0.039 0.000 1.048 78 K CA 1.752 58.004 56.287 -0.059 0.000 0.929 78 K CB -0.288 32.173 32.500 -0.065 0.000 0.713 78 K HN 0.259 nan 8.250 nan 0.000 0.439 79 D N 1.163 121.519 120.400 -0.072 0.000 2.149 79 D HA -0.162 4.478 4.640 -0.000 0.000 0.198 79 D C 1.802 178.089 176.300 -0.021 0.000 0.990 79 D CA 0.714 54.688 54.000 -0.042 0.000 0.839 79 D CB -0.125 40.642 40.800 -0.055 0.000 0.948 79 D HN 0.097 nan 8.370 nan 0.000 0.460 80 L N 0.310 121.491 121.223 -0.069 0.000 1.988 80 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 80 L C 2.293 179.180 176.870 0.027 0.000 1.071 80 L CA 1.426 56.249 54.840 -0.029 0.000 0.744 80 L CB -0.272 41.713 42.059 -0.124 0.000 0.893 80 L HN 0.174 nan 8.230 nan 0.000 0.433 81 H N -0.620 118.485 119.070 0.059 0.000 2.456 81 H HA -0.086 4.470 4.556 -0.000 0.000 0.296 81 H C 2.030 177.340 175.328 -0.031 0.000 1.079 81 H CA 1.141 57.174 56.048 -0.025 0.000 1.322 81 H CB -0.354 29.362 29.762 -0.076 0.000 1.388 81 H HN 0.440 nan 8.280 nan 0.000 0.538 82 G N 0.029 108.886 108.800 0.096 0.000 2.402 82 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 82 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 82 G C 1.923 176.861 174.900 0.063 0.000 1.162 82 G CA 0.855 45.989 45.100 0.057 0.000 0.777 82 G HN 0.374 nan 8.290 nan 0.000 0.539 83 V N 0.264 120.229 119.914 0.085 0.000 2.407 83 V HA -0.051 4.069 4.120 -0.000 0.000 0.245 83 V C 2.869 179.072 176.094 0.182 0.000 1.041 83 V CA 1.554 63.933 62.300 0.132 0.000 1.040 83 V CB 0.011 31.927 31.823 0.154 0.000 0.671 83 V HN 0.169 nan 8.190 nan 0.000 0.455 84 V N 0.927 120.897 119.914 0.093 0.000 2.719 84 V HA 0.201 4.321 4.120 -0.000 0.000 0.252 84 V C 1.914 177.969 176.094 -0.065 0.000 1.065 84 V CA 1.206 63.447 62.300 -0.099 0.000 1.086 84 V CB -1.089 30.596 31.823 -0.230 0.000 0.700 84 V HN 0.835 nan 8.190 nan 0.000 0.467 85 G N 2.303 111.091 108.800 -0.019 0.000 2.305 85 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.287 85 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.287 85 G C 0.596 175.439 174.900 -0.094 0.000 1.036 85 G CA 0.717 45.801 45.100 -0.026 0.000 0.887 85 G HN 0.695 nan 8.290 nan 0.000 0.505 86 N N -0.355 118.239 118.700 -0.177 0.000 2.356 86 N HA 0.476 5.216 4.740 -0.000 0.000 0.178 86 N C 0.652 176.119 175.510 -0.072 0.000 1.075 86 N CA 1.159 54.063 53.050 -0.244 0.000 0.889 86 N CB 0.365 38.463 38.487 -0.648 0.000 0.999 86 N HN 1.479 nan 8.380 nan 0.000 0.464 87 A N -0.434 122.321 122.820 -0.107 0.000 2.589 87 A HA 0.763 5.083 4.320 -0.000 0.000 0.296 87 A C -1.341 176.166 177.584 -0.129 0.000 1.062 87 A CA -0.481 51.479 52.037 -0.128 0.000 0.686 87 A CB 1.027 19.900 19.000 -0.211 0.000 1.282 87 A HN 0.354 nan 8.150 nan 0.000 0.404 88 A N 0.605 123.373 122.820 -0.087 0.000 2.331 88 A HA 0.624 4.944 4.320 -0.000 0.000 0.283 88 A C 0.991 178.539 177.584 -0.060 0.000 1.142 88 A CA 0.389 52.387 52.037 -0.065 0.000 0.812 88 A CB 0.008 18.972 19.000 -0.061 0.000 1.074 88 A HN 1.882 nan 8.150 nan 0.000 0.497 89 T N -1.165 113.361 114.554 -0.047 0.000 3.043 89 T HA 0.142 4.492 4.350 -0.000 0.000 0.272 89 T C 0.364 175.032 174.700 -0.052 0.000 0.990 89 T CA 0.190 62.268 62.100 -0.037 0.000 0.897 89 T CB -0.143 68.714 68.868 -0.019 0.000 1.111 89 T HN 0.757 nan 8.240 nan 0.000 0.529 90 E N 1.972 122.138 120.200 -0.056 0.000 2.349 90 E HA 0.178 4.528 4.350 -0.000 0.000 0.265 90 E C -0.722 175.821 176.600 -0.095 0.000 1.064 90 E CA -0.247 56.110 56.400 -0.072 0.000 0.886 90 E CB 0.332 29.999 29.700 -0.056 0.000 1.036 90 E HN 0.110 nan 8.360 nan 0.000 0.413 91 D N 0.346 120.670 120.400 -0.127 0.000 2.837 91 D HA -0.207 4.433 4.640 -0.000 0.000 0.230 91 D C -0.230 175.938 176.300 -0.220 0.000 1.152 91 D CA 1.452 55.357 54.000 -0.158 0.000 0.736 91 D CB -0.916 39.828 40.800 -0.094 0.000 1.084 91 D HN 0.737 nan 8.370 nan 0.000 0.429 92 R N -1.615 118.708 120.500 -0.296 0.000 2.781 92 R HA 0.610 4.950 4.340 -0.000 0.000 0.269 92 R C -1.174 174.852 176.300 -0.456 0.000 1.025 92 R CA -0.928 54.983 56.100 -0.315 0.000 0.914 92 R CB 0.875 31.125 30.300 -0.083 0.000 1.236 92 R HN -0.107 nan 8.270 nan 0.000 0.465 93 Y N 0.643 120.958 120.300 0.026 0.000 2.341 93 Y HA 0.476 5.026 4.550 -0.000 0.000 0.337 93 Y C 0.376 176.298 175.900 0.036 0.000 1.014 93 Y CA -0.866 57.245 58.100 0.018 0.000 1.111 93 Y CB 1.550 40.016 38.460 0.011 0.000 1.194 93 Y HN 0.282 nan 8.280 nan 0.000 0.462 94 I N 4.107 124.762 120.570 0.143 0.000 2.365 94 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 94 I C -0.789 175.385 176.117 0.095 0.000 1.004 94 I CA -0.788 60.584 61.300 0.119 0.000 1.311 94 I CB 0.991 39.013 38.000 0.037 0.000 1.401 94 I HN 0.253 nan 8.210 nan 0.000 0.491 95 V N 7.372 127.369 119.914 0.138 0.000 2.407 95 V HA 0.259 4.379 4.120 -0.000 0.000 0.291 95 V C -0.051 176.142 176.094 0.165 0.000 1.018 95 V CA -0.702 61.642 62.300 0.073 0.000 0.842 95 V CB 2.063 33.941 31.823 0.092 0.000 0.996 95 V HN 0.504 nan 8.190 nan 0.000 0.426 96 V N 5.036 125.016 119.914 0.111 0.000 2.785 96 V HA 0.967 5.087 4.120 -0.000 0.000 0.300 96 V C 0.498 176.772 176.094 0.301 0.000 1.062 96 V CA 0.681 63.124 62.300 0.237 0.000 1.029 96 V CB 1.493 33.429 31.823 0.188 0.000 1.024 96 V HN 1.023 nan 8.190 nan 0.000 0.477 97 G N 2.497 111.458 108.800 0.268 0.000 2.690 97 G HA2 0.441 4.401 3.960 -0.000 0.000 0.291 97 G HA3 0.441 4.401 3.960 -0.000 0.000 0.291 97 G C -0.605 174.395 174.900 0.165 0.000 1.403 97 G CA -0.401 44.833 45.100 0.223 0.000 0.864 97 G HN 0.697 nan 8.290 nan 0.000 0.480 98 T N 1.550 116.173 114.554 0.115 0.000 3.462 98 T HA 0.479 4.829 4.350 -0.000 0.000 0.257 98 T C 0.917 175.671 174.700 0.090 0.000 1.015 98 T CA 1.172 63.324 62.100 0.087 0.000 1.135 98 T CB -0.683 68.213 68.868 0.047 0.000 1.061 98 T HN 1.916 nan 8.240 nan 0.000 0.772 99 G N 1.720 110.584 108.800 0.106 0.000 2.733 99 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.686 99 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.686 99 G C 0.902 175.847 174.900 0.075 0.000 1.373 99 G CA -0.221 44.930 45.100 0.085 0.000 0.838 99 G HN 0.499 nan 8.290 nan 0.000 0.588 100 S N -0.639 115.084 115.700 0.038 0.000 2.400 100 S HA -0.187 4.283 4.470 -0.000 0.000 0.232 100 S C 2.874 177.508 174.600 0.055 0.000 1.025 100 S CA 2.846 61.059 58.200 0.021 0.000 0.993 100 S CB -0.629 62.549 63.200 -0.038 0.000 0.808 100 S HN 2.332 nan 8.310 nan 0.000 0.478 101 T N -0.366 114.228 114.554 0.066 0.000 2.759 101 T HA -0.237 4.113 4.350 -0.000 0.000 0.269 101 T C 1.877 176.630 174.700 0.089 0.000 1.042 101 T CA 1.870 64.017 62.100 0.080 0.000 1.140 101 T CB -0.687 68.215 68.868 0.057 0.000 0.864 101 T HN 0.659 nan 8.240 nan 0.000 0.455 102 Q N -0.530 119.332 119.800 0.103 0.000 2.187 102 Q HA 0.015 4.355 4.340 -0.000 0.000 0.199 102 Q C 2.149 178.246 176.000 0.162 0.000 0.957 102 Q CA 0.523 56.418 55.803 0.154 0.000 0.857 102 Q CB -0.097 28.727 28.738 0.143 0.000 0.929 102 Q HN 0.400 nan 8.270 nan 0.000 0.453 103 L N 0.670 121.966 121.223 0.122 0.000 1.994 103 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 103 L C 2.675 179.566 176.870 0.036 0.000 1.071 103 L CA 1.430 56.330 54.840 0.101 0.000 0.745 103 L CB -1.760 40.356 42.059 0.095 0.000 0.892 103 L HN 0.499 nan 8.230 nan 0.000 0.431 104 C N -0.198 119.117 119.300 0.025 0.000 2.413 104 C HA -0.214 4.246 4.460 -0.000 0.000 0.277 104 C C 2.804 177.742 174.990 -0.086 0.000 1.265 104 C CA 0.969 59.974 59.018 -0.021 0.000 1.752 104 C CB -0.691 27.081 27.740 0.053 0.000 1.998 104 C HN 0.569 nan 8.230 nan 0.000 0.489 105 Q N -0.011 119.754 119.800 -0.058 0.000 2.297 105 Q HA 0.019 4.359 4.340 -0.000 0.000 0.204 105 Q C 2.413 178.159 176.000 -0.424 0.000 0.962 105 Q CA 1.324 57.039 55.803 -0.147 0.000 0.879 105 Q CB -0.197 28.566 28.738 0.042 0.000 0.947 105 Q HN 0.813 nan 8.270 nan 0.000 0.462 106 A N 0.994 123.615 122.820 -0.331 0.000 1.930 106 A HA 0.023 4.343 4.320 -0.000 0.000 0.215 106 A C 2.244 179.693 177.584 -0.224 0.000 1.176 106 A CA 1.266 53.028 52.037 -0.458 0.000 0.632 106 A CB -0.494 18.538 19.000 0.054 0.000 0.819 106 A HN 0.354 nan 8.150 nan 0.000 0.445 107 A N -0.411 122.329 122.820 -0.135 0.000 1.873 107 A HA 0.031 4.351 4.320 -0.000 0.000 0.215 107 A C 2.184 179.684 177.584 -0.141 0.000 1.186 107 A CA 1.648 53.626 52.037 -0.098 0.000 0.616 107 A CB -0.989 17.959 19.000 -0.087 0.000 0.823 107 A HN 0.359 nan 8.150 nan 0.000 0.442 108 V N -0.135 119.652 119.914 -0.211 0.000 2.332 108 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 108 V C 2.482 178.455 176.094 -0.201 0.000 1.055 108 V CA 2.646 64.781 62.300 -0.274 0.000 1.038 108 V CB -1.052 30.500 31.823 -0.453 0.000 0.651 108 V HN 0.875 nan 8.190 nan 0.000 0.450 109 H N 0.348 119.250 119.070 -0.281 0.000 2.321 109 H HA -0.091 4.465 4.556 -0.000 0.000 0.300 109 H C 2.151 177.439 175.328 -0.068 0.000 1.087 109 H CA 1.993 57.950 56.048 -0.151 0.000 1.319 109 H CB -0.211 29.301 29.762 -0.417 0.000 1.379 109 H HN 0.355 nan 8.280 nan 0.000 0.501 110 A N 0.920 123.736 122.820 -0.007 0.000 1.845 110 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 110 A C 2.566 180.116 177.584 -0.057 0.000 1.195 110 A CA 1.660 53.699 52.037 0.003 0.000 0.616 110 A CB -1.031 17.988 19.000 0.032 0.000 0.832 110 A HN 0.478 nan 8.150 nan 0.000 0.443 111 L N -0.364 120.817 121.223 -0.070 0.000 2.012 111 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 111 L C 2.801 179.628 176.870 -0.072 0.000 1.073 111 L CA 1.673 56.467 54.840 -0.075 0.000 0.748 111 L CB -0.529 41.469 42.059 -0.100 0.000 0.891 111 L HN 0.334 nan 8.230 nan 0.000 0.431 112 S N -1.121 114.536 115.700 -0.071 0.000 2.447 112 S HA -0.156 4.314 4.470 -0.000 0.000 0.233 112 S C 2.136 176.692 174.600 -0.073 0.000 1.006 112 S CA 1.336 59.515 58.200 -0.036 0.000 0.957 112 S CB -0.067 63.174 63.200 0.067 0.000 0.773 112 S HN 0.368 nan 8.310 nan 0.000 0.507 113 S N 0.681 116.302 115.700 -0.133 0.000 2.436 113 S HA 0.172 4.642 4.470 -0.000 0.000 0.228 113 S C 1.392 175.953 174.600 -0.066 0.000 1.014 113 S CA 0.494 58.610 58.200 -0.139 0.000 0.950 113 S CB -0.131 62.948 63.200 -0.201 0.000 0.784 113 S HN 0.457 nan 8.310 nan 0.000 0.504 114 L N 0.889 122.081 121.223 -0.051 0.000 2.616 114 L HA 0.443 4.782 4.340 -0.000 0.000 0.229 114 L C 1.091 177.944 176.870 -0.028 0.000 1.110 114 L CA -0.177 54.644 54.840 -0.031 0.000 0.884 114 L CB -0.333 41.711 42.059 -0.026 0.000 1.115 114 L HN 0.196 nan 8.230 nan 0.000 0.481 115 A N 1.289 124.089 122.820 -0.033 0.000 2.448 115 A HA 0.090 4.410 4.320 -0.000 0.000 0.239 115 A C 1.567 179.143 177.584 -0.014 0.000 1.080 115 A CA -0.162 51.861 52.037 -0.023 0.000 0.779 115 A CB 0.223 19.212 19.000 -0.018 0.000 1.026 115 A HN 0.426 nan 8.150 nan 0.000 0.499 116 R N 0.101 120.597 120.500 -0.006 0.000 2.236 116 R HA 0.023 4.363 4.340 -0.000 0.000 0.208 116 R C 0.044 176.344 176.300 -0.000 0.000 1.036 116 R CA 1.202 57.301 56.100 -0.002 0.000 1.001 116 R CB -0.571 29.730 30.300 0.002 0.000 0.896 116 R HN 0.894 nan 8.270 nan 0.000 0.464 117 S N -0.479 115.222 115.700 0.003 0.000 2.547 117 S HA 0.430 4.900 4.470 -0.000 0.000 0.270 117 S C -1.264 173.340 174.600 0.007 0.000 1.150 117 S CA -1.056 57.147 58.200 0.004 0.000 0.850 117 S CB 2.431 65.637 63.200 0.011 0.000 1.118 117 S HN 0.225 nan 8.310 nan 0.000 0.461 118 Q N 0.956 120.756 119.800 0.000 0.000 2.413 118 Q HA 0.644 4.984 4.340 -0.000 0.000 0.276 118 Q C -2.673 173.326 176.000 -0.002 0.000 1.099 118 Q CA -2.111 53.690 55.803 -0.002 0.000 0.814 118 Q CB 1.803 30.526 28.738 -0.025 0.000 1.379 118 Q HN 0.643 nan 8.270 nan 0.000 0.436 119 P HA 0.157 nan 4.420 nan 0.000 0.278 119 P C -0.765 176.569 177.300 0.057 0.000 1.238 119 P CA -0.301 62.809 63.100 0.015 0.000 0.794 119 P CB 0.841 32.545 31.700 0.007 0.000 0.955 120 V N 1.979 121.943 119.914 0.084 0.000 2.546 120 V HA 0.106 4.226 4.120 -0.000 0.000 0.284 120 V C 0.830 176.990 176.094 0.109 0.000 1.050 120 V CA -0.174 62.181 62.300 0.092 0.000 0.981 120 V CB 1.027 32.889 31.823 0.065 0.000 0.990 120 V HN 0.582 nan 8.190 nan 0.000 0.474 121 S N 3.683 119.453 115.700 0.116 0.000 2.448 121 S HA 0.368 4.838 4.470 -0.000 0.000 0.279 121 S C -0.178 174.361 174.600 -0.102 0.000 1.195 121 S CA -0.411 57.817 58.200 0.047 0.000 1.051 121 S CB 0.845 64.152 63.200 0.178 0.000 0.948 121 S HN 0.477 nan 8.310 nan 0.000 0.493 122 V N 5.306 125.127 119.914 -0.154 0.000 2.427 122 V HA 0.642 4.762 4.120 -0.000 0.000 0.286 122 V C 0.237 175.984 176.094 -0.578 0.000 1.034 122 V CA -0.548 61.620 62.300 -0.219 0.000 0.893 122 V CB 1.062 32.880 31.823 -0.008 0.000 0.982 122 V HN 0.722 nan 8.190 nan 0.000 0.452 123 V N 1.427 120.956 119.914 -0.641 0.000 3.160 123 V HA 1.104 5.224 4.120 -0.000 0.000 0.310 123 V C -0.456 175.302 176.094 -0.559 0.000 1.181 123 V CA -0.884 60.877 62.300 -0.899 0.000 1.047 123 V CB 1.924 33.170 31.823 -0.961 0.000 1.068 123 V HN 1.368 nan 8.190 nan 0.000 0.441 124 A N 0.622 123.174 122.820 -0.446 0.000 2.555 124 A HA 0.938 5.258 4.320 -0.000 0.000 0.297 124 A C -0.237 177.384 177.584 0.061 0.000 1.060 124 A CA -0.242 51.724 52.037 -0.118 0.000 0.710 124 A CB 1.147 20.221 19.000 0.123 0.000 1.282 124 A HN 2.525 nan 8.150 nan 0.000 0.399 125 A N 1.026 123.822 122.820 -0.040 0.000 2.511 125 A HA 0.583 4.903 4.320 -0.000 0.000 0.242 125 A C 0.753 178.468 177.584 0.218 0.000 1.069 125 A CA 0.565 52.565 52.037 -0.061 0.000 0.763 125 A CB -0.087 18.729 19.000 -0.308 0.000 1.001 125 A HN 2.378 nan 8.150 nan 0.000 0.498 126 A N 4.124 127.093 122.820 0.248 0.000 2.310 126 A HA 0.699 5.019 4.320 -0.000 0.000 0.299 126 A C -2.113 175.483 177.584 0.019 0.000 1.147 126 A CA -1.600 50.441 52.037 0.007 0.000 0.818 126 A CB 0.012 18.971 19.000 -0.067 0.000 1.096 126 A HN 0.733 nan 8.150 nan 0.000 0.495 127 P HA 0.408 nan 4.420 nan 0.000 0.276 127 P C -1.090 176.034 177.300 -0.293 0.000 1.230 127 P CA 0.159 63.020 63.100 -0.398 0.000 0.776 127 P CB 0.448 31.841 31.700 -0.513 0.000 0.888 128 F N 0.810 120.770 119.950 0.017 0.000 2.594 128 F HA 0.448 4.975 4.527 -0.000 0.000 0.335 128 F C -0.158 175.677 175.800 0.058 0.000 1.058 128 F CA -2.541 55.517 58.000 0.097 0.000 0.981 128 F CB -0.267 38.895 39.000 0.270 0.000 1.289 128 F HN 0.172 nan 8.300 nan 0.000 0.490 129 Y N 2.586 123.018 120.300 0.220 0.000 2.783 129 Y HA 0.152 4.702 4.550 -0.000 0.000 0.359 129 Y C 1.802 177.645 175.900 -0.096 0.000 1.220 129 Y CA -0.277 57.719 58.100 -0.173 0.000 1.649 129 Y CB -0.143 37.889 38.460 -0.713 0.000 1.273 129 Y HN 0.802 nan 8.280 nan 0.000 0.506 130 S N 1.666 117.300 115.700 -0.111 0.000 2.389 130 S HA -0.316 4.154 4.470 -0.000 0.000 0.231 130 S C 1.795 176.116 174.600 -0.464 0.000 1.052 130 S CA 2.181 60.293 58.200 -0.146 0.000 1.053 130 S CB -0.971 62.169 63.200 -0.100 0.000 0.886 130 S HN 0.725 nan 8.310 nan 0.000 0.456 131 T N 0.954 114.962 114.554 -0.910 0.000 2.849 131 T HA -0.075 4.275 4.350 -0.000 0.000 0.270 131 T C 1.352 175.677 174.700 -0.624 0.000 1.066 131 T CA 1.520 63.118 62.100 -0.836 0.000 1.130 131 T CB -0.564 67.629 68.868 -1.124 0.000 0.864 131 T HN 0.488 nan 8.240 nan 0.000 0.481 132 Y N 1.444 121.353 120.300 -0.652 0.000 2.128 132 Y HA -0.154 4.396 4.550 -0.000 0.000 0.284 132 Y C 2.634 178.007 175.900 -0.877 0.000 1.154 132 Y CA -0.233 57.519 58.100 -0.580 0.000 1.149 132 Y CB -1.407 36.753 38.460 -0.500 0.000 0.976 132 Y HN 0.043 nan 8.280 nan 0.000 0.505 133 V N 1.119 120.473 119.914 -0.935 0.000 2.231 133 V HA -0.358 3.762 4.120 -0.000 0.000 0.250 133 V C 2.241 177.977 176.094 -0.597 0.000 1.058 133 V CA 2.497 64.094 62.300 -1.172 0.000 1.022 133 V CB -1.000 30.373 31.823 -0.751 0.000 0.640 133 V HN 0.534 nan 8.190 nan 0.000 0.445 134 E N 0.286 120.268 120.200 -0.364 0.000 2.106 134 E HA -0.275 4.075 4.350 -0.000 0.000 0.192 134 E C 2.038 178.581 176.600 -0.094 0.000 0.984 134 E CA 1.516 57.804 56.400 -0.187 0.000 0.806 134 E CB -0.448 29.132 29.700 -0.199 0.000 0.750 134 E HN 0.699 nan 8.360 nan 0.000 0.458 135 E N 0.708 120.801 120.200 -0.177 0.000 2.130 135 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 135 E C 1.421 178.107 176.600 0.143 0.000 0.998 135 E CA 1.870 58.240 56.400 -0.050 0.000 0.806 135 E CB -0.016 29.646 29.700 -0.063 0.000 0.738 135 E HN 0.449 nan 8.360 nan 0.000 0.459 136 T N -3.061 111.493 114.554 -0.001 0.000 3.251 136 T HA 0.214 4.564 4.350 -0.000 0.000 0.259 136 T C 0.871 175.737 174.700 0.278 0.000 0.998 136 T CA -0.086 62.079 62.100 0.108 0.000 0.905 136 T CB 0.798 69.656 68.868 -0.016 0.000 1.067 136 T HN -0.112 nan 8.240 nan 0.000 0.569 137 T N 0.051 114.750 114.554 0.243 0.000 3.254 137 T HA 0.122 4.472 4.350 -0.000 0.000 0.267 137 T C 1.278 176.089 174.700 0.184 0.000 0.946 137 T CA 0.090 62.298 62.100 0.181 0.000 0.991 137 T CB -0.444 68.472 68.868 0.081 0.000 1.205 137 T HN 0.574 nan 8.240 nan 0.000 0.494 138 Y N 2.721 123.037 120.300 0.026 0.000 2.446 138 Y HA -0.038 4.512 4.550 -0.000 0.000 0.287 138 Y C 1.806 177.727 175.900 0.036 0.000 1.159 138 Y CA 0.814 58.927 58.100 0.022 0.000 1.297 138 Y CB -0.732 37.734 38.460 0.010 0.000 0.974 138 Y HN 0.173 nan 8.280 nan 0.000 0.557 139 V N -2.041 117.610 119.914 -0.439 0.000 3.578 139 V HA 0.344 4.464 4.120 -0.000 0.000 0.290 139 V C 0.773 176.754 176.094 -0.189 0.000 1.376 139 V CA -0.389 61.665 62.300 -0.410 0.000 1.083 139 V CB -0.668 30.828 31.823 -0.545 0.000 0.911 139 V HN 0.361 nan 8.190 nan 0.000 0.433 140 R N 1.691 122.123 120.500 -0.114 0.000 3.158 140 R HA -0.151 4.189 4.340 -0.000 0.000 0.244 140 R C 0.409 176.622 176.300 -0.145 0.000 0.900 140 R CA 0.802 56.850 56.100 -0.087 0.000 0.618 140 R CB -2.029 28.240 30.300 -0.053 0.000 1.061 140 R HN 0.936 nan 8.270 nan 0.000 0.471 141 S N -1.194 114.354 115.700 -0.252 0.000 2.585 141 S HA 0.477 4.947 4.470 -0.000 0.000 0.277 141 S C 1.348 175.724 174.600 -0.373 0.000 1.241 141 S CA -0.230 57.762 58.200 -0.347 0.000 1.041 141 S CB 2.041 64.940 63.200 -0.502 0.000 0.987 141 S HN 0.391 nan 8.310 nan 0.000 0.512 142 G N 1.614 110.262 108.800 -0.254 0.000 2.985 142 G HA2 0.094 4.054 3.960 -0.000 0.000 0.209 142 G HA3 0.094 4.054 3.960 -0.000 0.000 0.209 142 G C 0.963 175.747 174.900 -0.193 0.000 1.165 142 G CA -0.207 44.785 45.100 -0.180 0.000 0.776 142 G HN 0.728 nan 8.290 nan 0.000 0.541 143 M N -0.401 119.010 119.600 -0.315 0.000 2.419 143 M HA 0.208 4.688 4.480 -0.000 0.000 0.264 143 M C 0.160 176.406 176.300 -0.091 0.000 1.082 143 M CA 0.720 55.895 55.300 -0.208 0.000 1.119 143 M CB 0.021 32.515 32.600 -0.176 0.000 1.398 143 M HN 0.425 nan 8.290 nan 0.000 0.453 144 Y N -2.462 117.831 120.300 -0.012 0.000 2.689 144 Y HA 0.693 5.243 4.550 -0.000 0.000 0.333 144 Y C -1.077 174.840 175.900 0.028 0.000 1.208 144 Y CA -2.180 55.920 58.100 0.000 0.000 1.055 144 Y CB 0.932 39.388 38.460 -0.008 0.000 1.304 144 Y HN -0.178 nan 8.280 nan 0.000 0.455 145 K N 1.568 122.134 120.400 0.276 0.000 2.581 145 K HA 0.178 4.498 4.320 -0.000 0.000 0.249 145 K C -1.882 174.844 176.600 0.209 0.000 0.966 145 K CA -0.623 55.792 56.287 0.213 0.000 0.811 145 K CB 1.689 34.255 32.500 0.110 0.000 1.223 145 K HN 0.893 nan 8.250 nan 0.000 0.438 146 W N 5.997 127.325 121.300 0.047 0.000 2.469 146 W HA 0.057 4.717 4.660 -0.000 0.000 0.321 146 W C -0.463 176.034 176.519 -0.038 0.000 1.415 146 W CA 0.295 57.615 57.345 -0.041 0.000 1.308 146 W CB 0.846 30.277 29.460 -0.049 0.000 1.368 146 W HN 0.699 nan 8.180 nan 0.000 0.546 147 E N 4.348 124.140 120.200 -0.679 0.000 2.499 147 E HA 0.194 4.544 4.350 -0.000 0.000 0.199 147 E C 1.281 177.469 176.600 -0.686 0.000 1.016 147 E CA 0.443 56.543 56.400 -0.501 0.000 0.933 147 E CB 0.300 29.835 29.700 -0.274 0.000 1.050 147 E HN 0.809 nan 8.360 nan 0.000 0.462 148 G N 2.055 110.006 108.800 -1.416 0.000 2.539 148 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.256 148 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.256 148 G C -0.148 174.461 174.900 -0.485 0.000 1.233 148 G CA -0.111 44.532 45.100 -0.762 0.000 0.936 148 G HN 0.326 nan 8.290 nan 0.000 0.571 149 D N 1.332 121.765 120.400 0.055 0.000 2.571 149 D HA 0.364 5.004 4.640 -0.000 0.000 0.231 149 D C 1.514 177.788 176.300 -0.045 0.000 1.133 149 D CA 1.035 55.124 54.000 0.148 0.000 0.862 149 D CB 0.974 41.922 40.800 0.247 0.000 1.179 149 D HN 1.023 nan 8.370 nan 0.000 0.474 150 A N 4.207 126.953 122.820 -0.125 0.000 1.970 150 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 150 A C 2.029 179.573 177.584 -0.066 0.000 1.170 150 A CA 0.510 52.413 52.037 -0.224 0.000 0.645 150 A CB -0.651 18.136 19.000 -0.355 0.000 0.816 150 A HN 0.804 nan 8.150 nan 0.000 0.447 151 W N 0.096 121.415 121.300 0.031 0.000 2.277 151 W HA -0.163 4.497 4.660 -0.000 0.000 0.330 151 W C 2.089 178.631 176.519 0.039 0.000 1.263 151 W CA 1.175 58.540 57.345 0.033 0.000 1.211 151 W CB -0.683 28.793 29.460 0.026 0.000 1.167 151 W HN 0.364 nan 8.180 nan 0.000 0.459 152 G N -0.704 108.287 108.800 0.317 0.000 3.392 152 G HA2 0.123 4.083 3.960 -0.000 0.000 0.247 152 G HA3 0.123 4.083 3.960 -0.000 0.000 0.247 152 G C -1.187 173.793 174.900 0.133 0.000 1.161 152 G CA -0.579 44.627 45.100 0.176 0.000 1.739 152 G HN 0.055 nan 8.290 nan 0.000 0.619 153 F N 1.788 121.712 119.950 -0.045 0.000 2.426 153 F HA 0.391 4.918 4.527 -0.000 0.000 0.348 153 F C 0.419 176.118 175.800 -0.168 0.000 1.124 153 F CA -1.241 56.677 58.000 -0.137 0.000 1.008 153 F CB 1.655 40.522 39.000 -0.221 0.000 1.139 153 F HN 0.250 nan 8.300 nan 0.000 0.452 154 D N 4.215 124.081 120.400 -0.890 0.000 2.530 154 D HA 0.013 4.653 4.640 -0.000 0.000 0.253 154 D C -0.263 175.565 176.300 -0.786 0.000 1.338 154 D CA -0.318 53.264 54.000 -0.697 0.000 0.806 154 D CB -0.053 40.552 40.800 -0.325 0.000 1.160 154 D HN 0.404 nan 8.370 nan 0.000 0.514 155 K N 1.995 121.679 120.400 -1.193 0.000 2.447 155 K HA 0.027 4.347 4.320 -0.000 0.000 0.281 155 K C 0.401 176.719 176.600 -0.470 0.000 1.031 155 K CA -0.132 55.754 56.287 -0.669 0.000 1.019 155 K CB 0.734 32.950 32.500 -0.473 0.000 0.918 155 K HN -0.024 nan 8.250 nan 0.000 0.476 156 K N 2.557 122.822 120.400 -0.224 0.000 2.136 156 K HA 0.546 4.866 4.320 -0.000 0.000 0.237 156 K C 0.446 177.043 176.600 -0.004 0.000 1.048 156 K CA -0.112 56.110 56.287 -0.107 0.000 0.880 156 K CB 0.240 32.697 32.500 -0.072 0.000 1.105 156 K HN 0.749 nan 8.250 nan 0.000 0.507 157 G N -1.182 107.645 108.800 0.045 0.000 2.685 157 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.387 157 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.387 157 G C -2.629 172.371 174.900 0.167 0.000 1.324 157 G CA -0.749 44.401 45.100 0.084 0.000 0.878 157 G HN 0.632 nan 8.290 nan 0.000 0.527 158 P HA 0.529 nan 4.420 nan 0.000 0.268 158 P C -0.619 176.814 177.300 0.221 0.000 1.204 158 P CA 0.344 63.521 63.100 0.129 0.000 0.768 158 P CB 0.273 32.004 31.700 0.051 0.000 0.842 159 Y N 0.572 120.885 120.300 0.021 0.000 2.625 159 Y HA 0.763 5.313 4.550 -0.000 0.000 0.338 159 Y C -1.628 174.215 175.900 -0.094 0.000 1.123 159 Y CA -1.552 56.533 58.100 -0.026 0.000 1.046 159 Y CB 1.040 39.521 38.460 0.034 0.000 1.299 159 Y HN 0.136 nan 8.280 nan 0.000 0.464 160 I N 2.177 122.647 120.570 -0.167 0.000 2.466 160 I HA 0.358 4.528 4.170 -0.000 0.000 0.289 160 I C -1.005 174.981 176.117 -0.217 0.000 1.026 160 I CA -0.739 60.393 61.300 -0.279 0.000 1.078 160 I CB 2.116 39.983 38.000 -0.221 0.000 1.249 160 I HN 0.756 nan 8.210 nan 0.000 0.429 161 E N 7.204 127.255 120.200 -0.249 0.000 2.151 161 E HA 0.525 4.875 4.350 -0.000 0.000 0.275 161 E C -1.491 174.914 176.600 -0.325 0.000 0.936 161 E CA -0.664 55.600 56.400 -0.227 0.000 0.777 161 E CB 1.327 30.956 29.700 -0.118 0.000 1.108 161 E HN 0.526 nan 8.360 nan 0.000 0.401 162 L N 4.491 125.504 121.223 -0.350 0.000 2.276 162 L HA 0.384 4.724 4.340 -0.000 0.000 0.286 162 L C -0.782 175.871 176.870 -0.361 0.000 1.061 162 L CA -0.931 53.656 54.840 -0.422 0.000 0.807 162 L CB 1.404 43.096 42.059 -0.610 0.000 1.177 162 L HN 0.374 nan 8.230 nan 0.000 0.429 163 V N 2.153 121.791 119.914 -0.460 0.000 2.326 163 V HA 0.293 4.413 4.120 -0.000 0.000 0.281 163 V C 0.043 175.935 176.094 -0.338 0.000 1.015 163 V CA -0.511 61.537 62.300 -0.421 0.000 0.823 163 V CB 1.454 32.884 31.823 -0.656 0.000 1.009 163 V HN 0.749 nan 8.190 nan 0.000 0.436 164 T N 3.160 117.637 114.554 -0.130 0.000 2.767 164 T HA 0.547 4.897 4.350 -0.000 0.000 0.288 164 T C 0.032 174.720 174.700 -0.019 0.000 0.963 164 T CA -0.365 61.696 62.100 -0.065 0.000 1.019 164 T CB 1.227 70.125 68.868 0.050 0.000 0.923 164 T HN 0.651 nan 8.240 nan 0.000 0.468 165 S N 3.915 119.639 115.700 0.040 0.000 2.689 165 S HA 0.454 4.924 4.470 -0.000 0.000 0.274 165 S C -3.064 171.694 174.600 0.263 0.000 1.176 165 S CA -1.334 56.947 58.200 0.135 0.000 1.014 165 S CB 1.004 64.279 63.200 0.124 0.000 1.071 165 S HN 0.255 nan 8.310 nan 0.000 0.478 166 P HA 0.096 nan 4.420 nan 0.000 0.261 166 P C -0.393 176.972 177.300 0.109 0.000 1.183 166 P CA 0.121 63.305 63.100 0.140 0.000 0.761 166 P CB 0.148 31.913 31.700 0.109 0.000 0.785 167 N N 3.418 122.144 118.700 0.044 0.000 2.441 167 N HA -0.025 4.715 4.740 -0.000 0.000 0.251 167 N C -0.148 175.334 175.510 -0.048 0.000 1.242 167 N CA 0.284 53.338 53.050 0.006 0.000 0.898 167 N CB 0.124 38.604 38.487 -0.012 0.000 1.100 167 N HN 0.230 nan 8.380 nan 0.000 0.443 168 N N 3.095 121.747 118.700 -0.081 0.000 2.424 168 N HA 0.325 5.065 4.740 -0.000 0.000 0.271 168 N C -2.176 173.201 175.510 -0.222 0.000 0.985 168 N CA -1.962 50.978 53.050 -0.183 0.000 0.921 168 N CB 1.791 40.145 38.487 -0.221 0.000 1.149 168 N HN 0.450 nan 8.380 nan 0.000 0.492 169 P HA 0.056 nan 4.420 nan 0.000 0.224 169 P C 0.268 177.383 177.300 -0.308 0.000 1.159 169 P CA 0.604 63.428 63.100 -0.460 0.000 0.824 169 P CB 0.259 31.621 31.700 -0.562 0.000 0.833 170 D N -0.077 119.988 120.400 -0.559 0.000 2.390 170 D HA 0.039 4.679 4.640 -0.000 0.000 0.235 170 D C 1.383 177.765 176.300 0.136 0.000 1.040 170 D CA 0.581 54.437 54.000 -0.240 0.000 0.923 170 D CB -1.553 38.990 40.800 -0.428 0.000 0.886 170 D HN 0.205 nan 8.370 nan 0.000 0.532 171 G N -0.248 108.581 108.800 0.049 0.000 2.361 171 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.294 171 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.294 171 G C 0.267 175.172 174.900 0.009 0.000 1.004 171 G CA 0.728 45.822 45.100 -0.009 0.000 0.870 171 G HN 0.463 nan 8.290 nan 0.000 0.510 172 T N 1.115 115.728 114.554 0.099 0.000 2.897 172 T HA 0.465 4.815 4.350 -0.000 0.000 0.294 172 T C 1.062 175.809 174.700 0.079 0.000 1.004 172 T CA -0.429 61.753 62.100 0.137 0.000 1.106 172 T CB 1.100 70.044 68.868 0.126 0.000 0.949 172 T HN 0.163 nan 8.240 nan 0.000 0.520 173 I N 4.391 125.014 120.570 0.088 0.000 2.517 173 I HA 0.217 4.387 4.170 -0.000 0.000 0.285 173 I C 0.990 177.153 176.117 0.077 0.000 1.106 173 I CA 0.384 61.731 61.300 0.078 0.000 1.402 173 I CB -0.127 37.923 38.000 0.083 0.000 1.399 173 I HN 0.507 nan 8.210 nan 0.000 0.535 174 R N 4.295 124.830 120.500 0.058 0.000 2.923 174 R HA 0.769 5.109 4.340 -0.000 0.000 0.252 174 R C -0.742 175.569 176.300 0.019 0.000 1.130 174 R CA -0.878 55.243 56.100 0.034 0.000 1.043 174 R CB 2.169 32.467 30.300 -0.003 0.000 1.205 174 R HN 0.508 nan 8.270 nan 0.000 0.495 175 E N -0.592 119.595 120.200 -0.022 0.000 2.454 175 E HA 0.167 4.517 4.350 -0.000 0.000 0.279 175 E C -1.413 175.116 176.600 -0.118 0.000 1.029 175 E CA -0.574 55.808 56.400 -0.030 0.000 0.831 175 E CB 1.872 31.590 29.700 0.029 0.000 1.405 175 E HN 0.614 nan 8.360 nan 0.000 0.463 176 T N -1.041 113.442 114.554 -0.118 0.000 2.928 176 T HA 0.153 4.503 4.350 -0.000 0.000 0.305 176 T C 1.078 175.670 174.700 -0.180 0.000 1.035 176 T CA 0.052 62.055 62.100 -0.163 0.000 1.145 176 T CB 0.591 69.405 68.868 -0.090 0.000 0.963 176 T HN 0.453 nan 8.240 nan 0.000 0.545 177 V N 0.717 120.443 119.914 -0.314 0.000 3.578 177 V HA 0.523 4.643 4.120 -0.000 0.000 0.290 177 V C 0.455 176.374 176.094 -0.292 0.000 1.376 177 V CA -0.025 61.987 62.300 -0.479 0.000 1.083 177 V CB -0.411 30.649 31.823 -1.272 0.000 0.911 177 V HN 0.785 nan 8.190 nan 0.000 0.433 187 K N 0.170 120.261 120.400 -0.515 0.000 2.238 187 K HA 0.841 5.161 4.320 -0.000 0.000 0.239 187 K C -0.848 175.555 176.600 -0.330 0.000 0.987 187 K CA -0.789 55.310 56.287 -0.314 0.000 0.857 187 K CB 2.415 34.782 32.500 -0.223 0.000 1.154 187 K HN 0.919 nan 8.250 nan 0.000 0.439 188 V N 2.145 121.935 119.914 -0.207 0.000 2.808 188 V HA 0.529 4.649 4.120 -0.000 0.000 0.308 188 V C -1.453 174.542 176.094 -0.165 0.000 1.099 188 V CA -0.814 61.357 62.300 -0.215 0.000 0.920 188 V CB 1.783 33.500 31.823 -0.176 0.000 1.014 188 V HN 0.614 nan 8.190 nan 0.000 0.425 189 I N 5.673 126.081 120.570 -0.270 0.000 2.433 189 I HA 0.516 4.686 4.170 -0.000 0.000 0.292 189 I C -1.134 174.733 176.117 -0.417 0.000 1.001 189 I CA -0.654 60.504 61.300 -0.237 0.000 1.119 189 I CB 1.825 39.679 38.000 -0.244 0.000 1.289 189 I HN 0.657 nan 8.210 nan 0.000 0.438 190 H N 3.587 122.393 119.070 -0.441 0.000 2.541 190 H HA 0.255 4.811 4.556 -0.000 0.000 0.316 190 H C -0.773 174.001 175.328 -0.923 0.000 1.043 190 H CA -0.488 55.098 56.048 -0.770 0.000 1.232 190 H CB 1.058 30.232 29.762 -0.980 0.000 1.406 190 H HN 0.366 nan 8.280 nan 0.000 0.469 191 D N 3.701 123.677 120.400 -0.706 0.000 2.428 191 D HA 0.059 4.699 4.640 -0.000 0.000 0.221 191 D C -0.608 175.357 176.300 -0.558 0.000 1.123 191 D CA -0.379 53.316 54.000 -0.508 0.000 0.869 191 D CB 0.119 40.811 40.800 -0.180 0.000 1.032 191 D HN 0.374 nan 8.370 nan 0.000 0.506 192 F N 2.372 122.093 119.950 -0.381 0.000 2.987 192 F HA 0.313 4.840 4.527 -0.000 0.000 0.302 192 F C 1.714 177.444 175.800 -0.116 0.000 1.221 192 F CA -0.757 57.047 58.000 -0.327 0.000 1.307 192 F CB -0.077 38.544 39.000 -0.631 0.000 1.108 192 F HN 0.418 nan 8.300 nan 0.000 0.521 193 A N -0.412 122.404 122.820 -0.006 0.000 1.892 193 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 193 A C 1.214 178.794 177.584 -0.006 0.000 1.188 193 A CA 1.803 53.763 52.037 -0.128 0.000 0.631 193 A CB -0.903 17.788 19.000 -0.516 0.000 0.822 193 A HN 0.496 nan 8.150 nan 0.000 0.447 194 Y N -3.211 117.293 120.300 0.340 0.000 2.607 194 Y HA 0.246 4.796 4.550 -0.000 0.000 0.266 194 Y C 0.360 176.603 175.900 0.571 0.000 1.178 194 Y CA -0.808 57.508 58.100 0.361 0.000 1.226 194 Y CB -0.241 38.165 38.460 -0.090 0.000 1.144 194 Y HN 0.385 nan 8.280 nan 0.000 0.528 195 Y N 0.702 121.298 120.300 0.495 0.000 2.724 195 Y HA 0.211 4.761 4.550 -0.000 0.000 0.354 195 Y C -1.168 174.657 175.900 -0.125 0.000 1.270 195 Y CA -1.292 56.922 58.100 0.190 0.000 1.902 195 Y CB -0.844 37.647 38.460 0.052 0.000 1.981 195 Y HN 0.101 nan 8.280 nan 0.000 0.428 196 W N 3.411 124.831 121.300 0.200 0.000 3.031 196 W HA 0.371 5.031 4.660 -0.000 0.000 0.337 196 W C -1.665 174.812 176.519 -0.069 0.000 1.187 196 W CA -2.123 55.241 57.345 0.031 0.000 1.166 196 W CB 0.891 30.593 29.460 0.403 0.000 1.437 196 W HN 0.044 nan 8.180 nan 0.000 0.551 197 P HA -0.306 nan 4.420 nan 0.000 0.216 197 P C 1.464 178.901 177.300 0.228 0.000 1.157 197 P CA 2.600 65.572 63.100 -0.214 0.000 0.880 197 P CB 0.005 31.125 31.700 -0.967 0.000 0.791 198 H N -3.166 115.924 119.070 0.033 0.000 2.561 198 H HA -0.029 4.527 4.556 -0.000 0.000 0.278 198 H C 1.057 176.381 175.328 -0.007 0.000 1.014 198 H CA 1.028 57.101 56.048 0.041 0.000 1.211 198 H CB -1.136 28.578 29.762 -0.080 0.000 1.365 198 H HN 0.249 nan 8.280 nan 0.000 0.594 199 Y N 0.622 120.967 120.300 0.075 0.000 2.506 199 Y HA 0.259 4.809 4.550 -0.000 0.000 0.287 199 Y C 1.098 177.001 175.900 0.004 0.000 1.147 199 Y CA 0.590 58.702 58.100 0.021 0.000 1.241 199 Y CB 0.455 38.947 38.460 0.053 0.000 1.279 199 Y HN 0.254 nan 8.280 nan 0.000 0.527 200 T N 1.415 116.075 114.554 0.177 0.000 2.889 200 T HA 0.369 4.719 4.350 -0.000 0.000 0.315 200 T C -3.163 171.554 174.700 0.028 0.000 1.291 200 T CA -2.141 59.991 62.100 0.054 0.000 1.028 200 T CB 1.678 70.595 68.868 0.081 0.000 1.235 200 T HN -0.276 nan 8.240 nan 0.000 0.491 201 P HA 0.249 nan 4.420 nan 0.000 0.271 201 P C -0.322 176.957 177.300 -0.035 0.000 1.216 201 P CA -0.464 62.640 63.100 0.007 0.000 0.771 201 P CB 0.329 32.035 31.700 0.011 0.000 0.864 202 I N 4.329 124.825 120.570 -0.123 0.000 2.293 202 I HA -0.001 4.169 4.170 -0.000 0.000 0.299 202 I C 2.026 178.156 176.117 0.021 0.000 1.153 202 I CA 0.360 61.549 61.300 -0.185 0.000 1.302 202 I CB -0.864 36.950 38.000 -0.310 0.000 1.460 202 I HN 0.439 nan 8.210 nan 0.000 0.552 203 T N 3.797 118.433 114.554 0.137 0.000 2.951 203 T HA -0.007 4.343 4.350 -0.000 0.000 0.268 203 T C 0.824 175.606 174.700 0.137 0.000 1.073 203 T CA 0.363 62.559 62.100 0.160 0.000 1.134 203 T CB 0.164 69.126 68.868 0.158 0.000 0.884 203 T HN 0.667 nan 8.240 nan 0.000 0.479 204 R N -0.375 120.212 120.500 0.145 0.000 2.663 204 R HA 0.501 4.841 4.340 -0.000 0.000 0.267 204 R C -1.220 175.123 176.300 0.072 0.000 1.038 204 R CA -1.189 54.959 56.100 0.079 0.000 0.886 204 R CB 1.175 31.498 30.300 0.038 0.000 1.249 204 R HN 0.056 nan 8.270 nan 0.000 0.463 205 R N 2.570 123.075 120.500 0.009 0.000 2.429 205 R HA 0.091 4.431 4.340 -0.000 0.000 0.302 205 R C -0.546 175.711 176.300 -0.072 0.000 1.268 205 R CA -0.370 55.717 56.100 -0.021 0.000 1.090 205 R CB 0.643 30.924 30.300 -0.031 0.000 1.102 205 R HN 0.500 nan 8.270 nan 0.000 0.522 206 Q N 2.085 121.827 119.800 -0.095 0.000 2.310 206 Q HA -0.105 4.235 4.340 -0.000 0.000 0.315 206 Q C -0.476 175.406 176.000 -0.196 0.000 1.081 206 Q CA 1.014 56.684 55.803 -0.221 0.000 0.981 206 Q CB 0.667 29.184 28.738 -0.368 0.000 1.184 206 Q HN 0.606 nan 8.270 nan 0.000 0.389 207 D N 1.740 121.920 120.400 -0.366 0.000 2.968 207 D HA 0.111 4.751 4.640 -0.000 0.000 0.301 207 D C -0.621 175.472 176.300 -0.346 0.000 1.226 207 D CA -0.183 53.662 54.000 -0.258 0.000 0.746 207 D CB 0.125 40.812 40.800 -0.188 0.000 1.278 207 D HN 0.413 nan 8.370 nan 0.000 0.544 208 H N -0.188 118.825 119.070 -0.096 0.000 2.645 208 H HA 0.234 4.790 4.556 -0.000 0.000 0.308 208 H C 0.692 175.979 175.328 -0.069 0.000 1.495 208 H CA -0.375 55.574 56.048 -0.164 0.000 1.518 208 H CB 1.108 30.570 29.762 -0.500 0.000 1.752 208 H HN 0.101 nan 8.280 nan 0.000 0.797 209 D N 0.184 120.642 120.400 0.098 0.000 2.120 209 D HA 0.056 4.696 4.640 -0.000 0.000 0.202 209 D C 0.528 176.878 176.300 0.082 0.000 0.972 209 D CA 1.255 55.298 54.000 0.073 0.000 0.837 209 D CB 0.536 41.370 40.800 0.057 0.000 0.989 209 D HN 0.298 nan 8.370 nan 0.000 0.469 210 I N 1.171 121.791 120.570 0.084 0.000 2.420 210 I HA 0.233 4.403 4.170 -0.000 0.000 0.282 210 I C -0.599 175.551 176.117 0.055 0.000 1.019 210 I CA -0.186 61.154 61.300 0.067 0.000 1.130 210 I CB 1.368 39.379 38.000 0.019 0.000 1.262 210 I HN -0.329 nan 8.210 nan 0.000 0.454 211 M N 7.294 126.954 119.600 0.100 0.000 2.181 211 M HA 0.541 5.021 4.480 -0.000 0.000 0.323 211 M C -1.016 175.308 176.300 0.039 0.000 1.004 211 M CA -0.467 54.884 55.300 0.085 0.000 0.941 211 M CB 2.066 34.875 32.600 0.349 0.000 1.579 211 M HN 0.347 nan 8.290 nan 0.000 0.427 212 L N 3.589 124.674 121.223 -0.230 0.000 2.322 212 L HA 0.697 5.037 4.340 -0.000 0.000 0.281 212 L C -1.226 175.368 176.870 -0.459 0.000 1.014 212 L CA -0.471 54.245 54.840 -0.206 0.000 0.815 212 L CB 1.215 43.164 42.059 -0.183 0.000 1.247 212 L HN 0.552 nan 8.230 nan 0.000 0.421 213 F N 0.143 119.980 119.950 -0.188 0.000 2.576 213 F HA 0.513 5.040 4.527 -0.000 0.000 0.313 213 F C 0.265 175.717 175.800 -0.581 0.000 1.078 213 F CA -0.617 57.191 58.000 -0.320 0.000 0.921 213 F CB 2.477 41.243 39.000 -0.391 0.000 1.232 213 F HN 0.223 nan 8.300 nan 0.000 0.459 214 T N 2.550 116.998 114.554 -0.176 0.000 2.824 214 T HA 0.260 4.610 4.350 -0.000 0.000 0.282 214 T C 0.388 175.014 174.700 -0.123 0.000 0.993 214 T CA -0.377 61.614 62.100 -0.181 0.000 0.967 214 T CB 0.530 69.329 68.868 -0.115 0.000 0.960 214 T HN 0.586 nan 8.240 nan 0.000 0.441 215 F N 3.707 123.528 119.950 -0.215 0.000 2.365 215 F HA 0.123 4.650 4.527 -0.000 0.000 0.300 215 F C 1.367 177.134 175.800 -0.056 0.000 1.090 215 F CA 0.040 57.983 58.000 -0.096 0.000 1.408 215 F CB 0.247 39.264 39.000 0.028 0.000 1.060 215 F HN 0.489 nan 8.300 nan 0.000 0.534 219 T N -1.411 112.960 114.554 -0.305 0.000 3.015 219 T HA 0.435 4.785 4.350 -0.000 0.000 0.250 219 T C 1.447 176.058 174.700 -0.148 0.000 1.057 219 T CA 0.905 62.821 62.100 -0.307 0.000 1.066 219 T CB 1.140 69.874 68.868 -0.222 0.000 0.959 219 T HN 0.876 nan 8.240 nan 0.000 0.488 220 G N 1.189 109.881 108.800 -0.180 0.000 2.168 220 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.197 220 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.197 220 G C -0.165 174.545 174.900 -0.317 0.000 0.997 220 G CA -0.146 44.946 45.100 -0.013 0.000 0.658 220 G HN 0.679 nan 8.290 nan 0.000 0.513 221 H N 0.794 119.532 119.070 -0.552 0.000 2.799 221 H HA 0.603 5.159 4.556 -0.000 0.000 0.225 221 H C 1.721 176.821 175.328 -0.380 0.000 1.904 221 H CA 0.661 56.383 56.048 -0.543 0.000 1.344 221 H CB 0.542 29.790 29.762 -0.857 0.000 1.744 221 H HN 0.420 nan 8.280 nan 0.000 0.542 222 A N 1.240 123.976 122.820 -0.140 0.000 1.969 222 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 222 A C 2.586 180.169 177.584 -0.003 0.000 1.169 222 A CA 1.236 53.241 52.037 -0.054 0.000 0.635 222 A CB -0.553 18.430 19.000 -0.028 0.000 0.810 222 A HN 0.669 nan 8.150 nan 0.000 0.445 223 G N -0.916 107.880 108.800 -0.006 0.000 2.559 223 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.216 223 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.216 223 G C 1.477 176.410 174.900 0.055 0.000 1.126 223 G CA 1.047 46.157 45.100 0.017 0.000 0.778 223 G HN 0.476 nan 8.290 nan 0.000 0.543 224 S N 0.420 116.182 115.700 0.104 0.000 2.489 224 S HA 0.041 4.511 4.470 -0.000 0.000 0.228 224 S C 0.953 175.640 174.600 0.146 0.000 0.995 224 S CA -0.155 58.142 58.200 0.163 0.000 0.934 224 S CB 0.025 63.429 63.200 0.340 0.000 0.771 224 S HN 0.378 nan 8.310 nan 0.000 0.522 225 R N 0.981 121.556 120.500 0.126 0.000 3.127 225 R HA -0.140 4.200 4.340 -0.000 0.000 0.247 225 R C -1.075 175.309 176.300 0.140 0.000 0.896 225 R CA 0.456 56.619 56.100 0.107 0.000 0.624 225 R CB -2.393 27.949 30.300 0.070 0.000 1.154 225 R HN 0.299 nan 8.270 nan 0.000 0.474 226 I N -0.023 120.669 120.570 0.205 0.000 2.447 226 I HA 0.594 4.764 4.170 -0.000 0.000 0.287 226 I C 0.947 177.199 176.117 0.226 0.000 1.023 226 I CA -0.318 61.117 61.300 0.224 0.000 1.083 226 I CB 2.052 40.182 38.000 0.217 0.000 1.245 226 I HN 0.384 nan 8.210 nan 0.000 0.434 227 G N 5.418 114.341 108.800 0.206 0.000 2.672 227 G HA2 0.734 4.694 3.960 -0.000 0.000 0.292 227 G HA3 0.734 4.694 3.960 -0.000 0.000 0.292 227 G C -2.274 172.808 174.900 0.304 0.000 1.375 227 G CA -0.567 44.598 45.100 0.109 0.000 0.890 227 G HN 0.586 nan 8.290 nan 0.000 0.476 228 W N -0.696 120.745 121.300 0.234 0.000 3.107 228 W HA 0.847 5.507 4.660 -0.000 0.000 0.331 228 W C -0.608 176.066 176.519 0.259 0.000 1.204 228 W CA -1.657 55.820 57.345 0.221 0.000 1.184 228 W CB 1.579 31.168 29.460 0.216 0.000 1.421 228 W HN 0.944 nan 8.180 nan 0.000 0.544 229 A N 3.032 126.141 122.820 0.481 0.000 2.356 229 A HA 0.797 5.117 4.320 -0.000 0.000 0.310 229 A C -1.491 176.305 177.584 0.353 0.000 1.075 229 A CA -1.024 51.219 52.037 0.344 0.000 0.746 229 A CB 0.946 20.065 19.000 0.199 0.000 1.221 229 A HN 0.776 nan 8.150 nan 0.000 0.443 230 L N 2.802 124.232 121.223 0.344 0.000 2.257 230 L HA 0.546 4.885 4.340 -0.000 0.000 0.290 230 L C -0.854 176.127 176.870 0.185 0.000 1.044 230 L CA -0.710 54.284 54.840 0.258 0.000 0.810 230 L CB 1.202 43.418 42.059 0.262 0.000 1.193 230 L HN 0.403 nan 8.230 nan 0.000 0.425 231 V N 3.750 123.770 119.914 0.177 0.000 2.483 231 V HA 0.258 4.378 4.120 -0.000 0.000 0.297 231 V C 0.606 176.818 176.094 0.196 0.000 1.027 231 V CA -0.744 61.659 62.300 0.171 0.000 0.855 231 V CB 1.656 33.584 31.823 0.174 0.000 0.995 231 V HN 0.702 nan 8.190 nan 0.000 0.424 232 K N 1.017 121.497 120.400 0.134 0.000 2.076 232 K HA 0.008 4.328 4.320 -0.000 0.000 0.204 232 K C 0.655 177.361 176.600 0.178 0.000 1.051 232 K CA 0.605 56.957 56.287 0.109 0.000 0.949 232 K CB 0.163 32.695 32.500 0.055 0.000 0.726 232 K HN 0.701 nan 8.250 nan 0.000 0.443 233 D N 1.750 122.237 120.400 0.145 0.000 2.343 233 D HA -0.034 4.606 4.640 -0.000 0.000 0.255 233 D C 0.751 177.135 176.300 0.139 0.000 1.187 233 D CA 0.315 54.388 54.000 0.122 0.000 0.875 233 D CB 1.185 42.022 40.800 0.062 0.000 1.136 233 D HN -0.119 nan 8.370 nan 0.000 0.469 234 K N 3.263 123.740 120.400 0.128 0.000 2.097 234 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 234 K C 1.252 177.764 176.600 -0.147 0.000 1.050 234 K CA 0.906 57.123 56.287 -0.117 0.000 0.938 234 K CB 0.171 32.632 32.500 -0.065 0.000 0.718 234 K HN 0.364 nan 8.250 nan 0.000 0.442 235 E N 0.427 120.599 120.200 -0.048 0.000 2.085 235 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 235 E C 1.897 178.482 176.600 -0.024 0.000 0.994 235 E CA 1.041 57.420 56.400 -0.035 0.000 0.801 235 E CB -0.077 29.618 29.700 -0.009 0.000 0.743 235 E HN 0.058 nan 8.360 nan 0.000 0.453 236 V N 0.485 120.393 119.914 -0.009 0.000 2.270 236 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 236 V C 2.298 178.396 176.094 0.006 0.000 1.043 236 V CA 1.803 64.106 62.300 0.005 0.000 1.014 236 V CB -0.995 30.837 31.823 0.015 0.000 0.645 236 V HN 0.419 nan 8.190 nan 0.000 0.447 237 A N -0.089 122.724 122.820 -0.012 0.000 1.892 237 A HA -0.346 3.974 4.320 -0.000 0.000 0.218 237 A C 2.334 179.886 177.584 -0.052 0.000 1.188 237 A CA 2.604 54.626 52.037 -0.025 0.000 0.631 237 A CB -0.601 18.348 19.000 -0.085 0.000 0.822 237 A HN 0.555 nan 8.150 nan 0.000 0.447 238 K N -0.639 119.704 120.400 -0.096 0.000 2.032 238 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 238 K C 1.911 178.528 176.600 0.028 0.000 1.048 238 K CA 1.581 57.836 56.287 -0.054 0.000 0.927 238 K CB -0.107 32.353 32.500 -0.065 0.000 0.712 238 K HN 0.226 nan 8.250 nan 0.000 0.441 239 K N 0.289 120.717 120.400 0.046 0.000 2.211 239 K HA -0.084 4.236 4.320 -0.000 0.000 0.203 239 K C 2.059 178.757 176.600 0.164 0.000 1.050 239 K CA 1.239 57.593 56.287 0.111 0.000 0.945 239 K CB -0.092 32.464 32.500 0.092 0.000 0.732 239 K HN 0.347 nan 8.250 nan 0.000 0.451 240 M N 0.004 119.674 119.600 0.117 0.000 2.123 240 M HA -0.135 4.345 4.480 -0.000 0.000 0.263 240 M C 2.232 178.648 176.300 0.194 0.000 1.069 240 M CA 1.105 56.493 55.300 0.147 0.000 1.133 240 M CB -0.244 32.415 32.600 0.099 0.000 1.356 240 M HN -0.173 nan 8.290 nan 0.000 0.415 241 V N 0.668 120.657 119.914 0.125 0.000 2.255 241 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 241 V C 2.055 178.243 176.094 0.157 0.000 1.051 241 V CA 2.026 64.409 62.300 0.138 0.000 1.018 241 V CB -0.754 31.060 31.823 -0.015 0.000 0.641 241 V HN 0.476 nan 8.190 nan 0.000 0.445 242 E N -0.947 119.332 120.200 0.132 0.000 2.070 242 E HA -0.317 4.033 4.350 -0.000 0.000 0.197 242 E C 2.097 178.748 176.600 0.086 0.000 1.004 242 E CA 2.118 58.592 56.400 0.124 0.000 0.805 242 E CB -0.364 29.419 29.700 0.138 0.000 0.744 242 E HN 0.765 nan 8.360 nan 0.000 0.451 243 Y N 1.173 121.464 120.300 -0.015 0.000 2.128 243 Y HA -0.245 4.305 4.550 -0.000 0.000 0.284 243 Y C 1.970 177.798 175.900 -0.120 0.000 1.154 243 Y CA 1.629 59.632 58.100 -0.162 0.000 1.149 243 Y CB -0.200 38.119 38.460 -0.234 0.000 0.976 243 Y HN -0.032 nan 8.280 nan 0.000 0.505 244 I N -0.129 120.401 120.570 -0.066 0.000 2.252 244 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 244 I C 2.302 178.215 176.117 -0.341 0.000 1.102 244 I CA 1.367 62.542 61.300 -0.208 0.000 1.385 244 I CB -0.358 37.655 38.000 0.021 0.000 1.064 244 I HN 0.266 nan 8.210 nan 0.000 0.414 245 I N 0.013 120.438 120.570 -0.242 0.000 2.264 245 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 245 I C 2.328 178.338 176.117 -0.178 0.000 1.111 245 I CA 1.241 62.414 61.300 -0.212 0.000 1.382 245 I CB -0.300 37.701 38.000 0.001 0.000 1.060 245 I HN 0.064 nan 8.210 nan 0.000 0.418 246 V N 0.348 120.145 119.914 -0.196 0.000 2.649 246 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 246 V C 2.139 178.078 176.094 -0.258 0.000 1.054 246 V CA 1.458 63.646 62.300 -0.187 0.000 1.073 246 V CB -0.766 30.964 31.823 -0.155 0.000 0.699 246 V HN 0.493 nan 8.190 nan 0.000 0.463 247 N N 0.761 119.212 118.700 -0.415 0.000 2.142 247 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 247 N C 1.413 176.772 175.510 -0.252 0.000 1.023 247 N CA 1.871 54.666 53.050 -0.425 0.000 0.852 247 N CB 0.254 38.301 38.487 -0.734 0.000 0.998 247 N HN 0.583 nan 8.380 nan 0.000 0.424 248 S N -0.886 114.664 115.700 -0.251 0.000 2.927 248 S HA 0.220 4.690 4.470 -0.000 0.000 0.246 248 S C 0.413 174.890 174.600 -0.206 0.000 0.907 248 S CA -0.457 57.634 58.200 -0.183 0.000 1.326 248 S CB -0.648 62.460 63.200 -0.153 0.000 1.216 248 S HN 0.319 nan 8.310 nan 0.000 0.652 249 I N 1.853 122.268 120.570 -0.259 0.000 6.697 249 I HA -0.175 3.995 4.170 -0.000 0.000 0.126 249 I C 0.968 176.835 176.117 -0.418 0.000 1.764 249 I CA 0.708 61.848 61.300 -0.267 0.000 2.245 249 I CB -2.203 35.703 38.000 -0.157 0.000 3.404 249 I HN 1.039 nan 8.210 nan 0.000 0.228 250 G N -0.012 108.272 108.800 -0.860 0.000 2.447 250 G HA2 0.116 4.076 3.960 -0.000 0.000 0.220 250 G HA3 0.116 4.076 3.960 -0.000 0.000 0.220 250 G C -0.838 173.749 174.900 -0.520 0.000 1.261 250 G CA -0.472 43.917 45.100 -1.185 0.000 1.000 250 G HN 0.564 nan 8.290 nan 0.000 0.515 251 V N -0.178 119.616 119.914 -0.199 0.000 2.841 251 V HA 0.692 4.812 4.120 -0.000 0.000 0.310 251 V C 0.973 177.088 176.094 0.035 0.000 1.090 251 V CA 0.025 62.318 62.300 -0.012 0.000 0.930 251 V CB 1.684 33.582 31.823 0.125 0.000 1.014 251 V HN 1.903 nan 8.190 nan 0.000 0.425 252 S N 2.124 117.839 115.700 0.024 0.000 2.931 252 S HA -0.068 4.402 4.470 -0.000 0.000 0.342 252 S C 1.134 175.754 174.600 0.034 0.000 1.220 252 S CA 0.204 58.417 58.200 0.022 0.000 1.045 252 S CB 0.172 63.384 63.200 0.019 0.000 0.758 252 S HN 0.754 nan 8.310 nan 0.000 0.508 253 K N 3.283 123.700 120.400 0.028 0.000 2.097 253 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 253 K C 2.159 178.762 176.600 0.006 0.000 1.050 253 K CA 1.767 58.073 56.287 0.031 0.000 0.938 253 K CB -0.096 32.419 32.500 0.026 0.000 0.718 253 K HN 0.826 nan 8.250 nan 0.000 0.442 254 E N -0.484 119.714 120.200 -0.004 0.000 2.268 254 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 254 E C 1.763 178.350 176.600 -0.021 0.000 0.995 254 E CA 0.838 57.228 56.400 -0.016 0.000 0.836 254 E CB -0.264 29.427 29.700 -0.016 0.000 0.763 254 E HN 0.041 nan 8.360 nan 0.000 0.491 255 S N 1.151 116.848 115.700 -0.006 0.000 2.371 255 S HA -0.110 4.359 4.470 -0.000 0.000 0.224 255 S C 2.009 176.579 174.600 -0.050 0.000 1.029 255 S CA 0.967 59.165 58.200 -0.003 0.000 0.978 255 S CB -0.056 63.165 63.200 0.035 0.000 0.833 255 S HN 0.320 nan 8.310 nan 0.000 0.466 256 Q N 0.319 120.099 119.800 -0.033 0.000 2.061 256 Q HA -0.100 4.240 4.340 -0.000 0.000 0.204 256 Q C 2.263 178.196 176.000 -0.112 0.000 0.984 256 Q CA 1.494 57.259 55.803 -0.062 0.000 0.846 256 Q CB -0.431 28.304 28.738 -0.005 0.000 0.902 256 Q HN 0.364 nan 8.270 nan 0.000 0.421 257 V N 0.968 120.833 119.914 -0.081 0.000 2.407 257 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 257 V C 2.367 178.383 176.094 -0.130 0.000 1.055 257 V CA 2.012 64.257 62.300 -0.092 0.000 1.049 257 V CB -0.564 31.224 31.823 -0.058 0.000 0.662 257 V HN 0.311 nan 8.190 nan 0.000 0.455 258 R N -0.202 120.219 120.500 -0.132 0.000 2.057 258 R HA -0.140 4.200 4.340 -0.000 0.000 0.229 258 R C 2.450 178.582 176.300 -0.281 0.000 1.136 258 R CA 1.998 58.000 56.100 -0.163 0.000 0.952 258 R CB -0.626 29.608 30.300 -0.109 0.000 0.848 258 R HN 0.496 nan 8.270 nan 0.000 0.430 259 T N 1.016 115.337 114.554 -0.388 0.000 2.649 259 T HA -0.263 4.087 4.350 -0.000 0.000 0.268 259 T C 1.816 176.131 174.700 -0.642 0.000 1.036 259 T CA 1.740 63.321 62.100 -0.864 0.000 1.157 259 T CB -0.457 67.853 68.868 -0.931 0.000 0.861 259 T HN 0.507 nan 8.240 nan 0.000 0.445 260 A N 1.464 124.046 122.820 -0.396 0.000 1.877 260 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 260 A C 2.194 179.629 177.584 -0.249 0.000 1.186 260 A CA 2.202 54.061 52.037 -0.297 0.000 0.620 260 A CB -0.579 18.295 19.000 -0.210 0.000 0.822 260 A HN 0.414 nan 8.150 nan 0.000 0.443 261 K N 0.028 120.295 120.400 -0.222 0.000 2.032 261 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 261 K C 1.664 178.148 176.600 -0.192 0.000 1.048 261 K CA 1.639 57.822 56.287 -0.174 0.000 0.927 261 K CB -0.398 32.013 32.500 -0.148 0.000 0.712 261 K HN 0.379 nan 8.250 nan 0.000 0.441 262 I N 1.016 121.416 120.570 -0.283 0.000 2.090 262 I HA -0.259 3.911 4.170 -0.000 0.000 0.236 262 I C 2.267 178.255 176.117 -0.215 0.000 1.064 262 I CA 1.335 62.433 61.300 -0.338 0.000 1.324 262 I CB -1.164 36.514 38.000 -0.537 0.000 1.044 262 I HN 0.196 nan 8.210 nan 0.000 0.399 263 L N 0.407 121.483 121.223 -0.244 0.000 2.089 263 L HA -0.298 4.042 4.340 -0.000 0.000 0.213 263 L C 2.224 179.012 176.870 -0.138 0.000 1.079 263 L CA 1.727 56.453 54.840 -0.190 0.000 0.758 263 L CB -0.936 40.975 42.059 -0.248 0.000 0.891 263 L HN 0.420 nan 8.230 nan 0.000 0.433 264 N N -0.567 118.053 118.700 -0.133 0.000 2.084 264 N HA -0.163 4.577 4.740 -0.000 0.000 0.190 264 N C 1.847 177.331 175.510 -0.043 0.000 1.030 264 N CA 1.182 54.180 53.050 -0.086 0.000 0.849 264 N CB -0.026 38.410 38.487 -0.085 0.000 1.012 264 N HN 0.051 nan 8.380 nan 0.000 0.423 265 V N 1.642 121.543 119.914 -0.022 0.000 2.407 265 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 265 V C 2.195 178.320 176.094 0.053 0.000 1.055 265 V CA 1.155 63.477 62.300 0.038 0.000 1.049 265 V CB -0.499 31.386 31.823 0.103 0.000 0.662 265 V HN 0.344 nan 8.190 nan 0.000 0.455 266 L N 0.427 121.669 121.223 0.033 0.000 2.131 266 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 266 L C 2.315 179.133 176.870 -0.086 0.000 1.092 266 L CA 2.185 56.985 54.840 -0.067 0.000 0.759 266 L CB -0.664 41.277 42.059 -0.196 0.000 0.903 266 L HN 0.274 nan 8.230 nan 0.000 0.435 267 K N -0.427 119.950 120.400 -0.039 0.000 2.137 267 K HA -0.120 4.200 4.320 -0.000 0.000 0.202 267 K C 1.879 178.501 176.600 0.037 0.000 1.052 267 K CA 1.261 57.556 56.287 0.012 0.000 0.961 267 K CB -0.077 32.425 32.500 0.003 0.000 0.741 267 K HN 0.448 nan 8.250 nan 0.000 0.452 268 E N -0.148 120.065 120.200 0.021 0.000 2.265 268 E HA -0.136 4.214 4.350 -0.000 0.000 0.196 268 E C 1.602 178.229 176.600 0.044 0.000 0.996 268 E CA 1.216 57.633 56.400 0.029 0.000 0.832 268 E CB 0.062 29.772 29.700 0.018 0.000 0.756 268 E HN 0.212 nan 8.360 nan 0.000 0.491 269 T N -0.631 113.951 114.554 0.047 0.000 2.985 269 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 269 T C 1.662 176.423 174.700 0.102 0.000 1.076 269 T CA 0.496 62.635 62.100 0.065 0.000 1.135 269 T CB -0.161 68.744 68.868 0.062 0.000 0.890 269 T HN 0.300 nan 8.240 nan 0.000 0.480 270 C N 2.266 121.642 119.300 0.125 0.000 2.430 270 C HA 0.041 4.500 4.460 -0.000 0.000 0.288 270 C C 1.762 176.860 174.990 0.178 0.000 1.448 270 C CA 0.557 59.711 59.018 0.227 0.000 1.784 270 C CB -1.109 26.821 27.740 0.318 0.000 1.776 270 C HN 0.626 nan 8.230 nan 0.000 0.547 271 K N -0.360 120.108 120.400 0.114 0.000 2.832 271 K HA 0.277 4.597 4.320 -0.000 0.000 0.211 271 K C -0.037 176.604 176.600 0.069 0.000 1.112 271 K CA 0.122 56.457 56.287 0.080 0.000 1.108 271 K CB 0.504 33.039 32.500 0.058 0.000 0.899 271 K HN 0.166 nan 8.250 nan 0.000 0.464 272 S N 0.299 116.050 115.700 0.085 0.000 2.578 272 S HA 0.252 4.722 4.470 -0.000 0.000 0.301 272 S C 0.230 174.877 174.600 0.079 0.000 1.091 272 S CA -0.455 57.789 58.200 0.073 0.000 1.032 272 S CB 1.790 65.035 63.200 0.075 0.000 1.064 272 S HN 0.294 nan 8.310 nan 0.000 0.508 273 E N 1.560 121.797 120.200 0.062 0.000 2.030 273 E HA 0.129 4.479 4.350 -0.000 0.000 0.189 273 E C 0.560 177.200 176.600 0.066 0.000 0.974 273 E CA 0.557 56.992 56.400 0.058 0.000 0.807 273 E CB -0.376 29.349 29.700 0.042 0.000 0.771 273 E HN 0.551 nan 8.360 nan 0.000 0.451 274 S N 0.854 116.591 115.700 0.061 0.000 2.702 274 S HA -0.130 4.340 4.470 -0.000 0.000 0.314 274 S C 0.641 175.296 174.600 0.093 0.000 1.244 274 S CA -0.028 58.212 58.200 0.067 0.000 1.058 274 S CB 0.218 63.454 63.200 0.060 0.000 0.783 274 S HN 0.101 nan 8.310 nan 0.000 0.503 275 E N 2.553 122.806 120.200 0.088 0.000 2.418 275 E HA -0.041 4.309 4.350 -0.000 0.000 0.197 275 E C 1.811 178.525 176.600 0.190 0.000 1.026 275 E CA 1.020 57.484 56.400 0.107 0.000 0.862 275 E CB 0.110 29.842 29.700 0.055 0.000 0.799 275 E HN 0.756 nan 8.360 nan 0.000 0.518 276 S N -0.748 115.066 115.700 0.191 0.000 2.517 276 S HA 0.142 4.612 4.470 -0.000 0.000 0.214 276 S C 1.550 176.279 174.600 0.215 0.000 0.991 276 S CA -0.212 58.153 58.200 0.276 0.000 0.906 276 S CB 0.368 63.675 63.200 0.180 0.000 0.789 276 S HN 0.030 nan 8.310 nan 0.000 0.513 277 E N 2.297 122.592 120.200 0.158 0.000 2.052 277 E HA 0.109 4.459 4.350 -0.000 0.000 0.192 277 E C 0.394 177.100 176.600 0.176 0.000 0.958 277 E CA 0.061 56.535 56.400 0.124 0.000 0.835 277 E CB -0.422 29.323 29.700 0.075 0.000 0.811 277 E HN 0.418 nan 8.360 nan 0.000 0.462 278 N N 1.603 120.392 118.700 0.149 0.000 2.386 278 N HA -0.130 4.610 4.740 -0.000 0.000 0.273 278 N C 0.736 176.303 175.510 0.094 0.000 1.331 278 N CA 0.081 53.220 53.050 0.149 0.000 0.891 278 N CB 0.133 38.730 38.487 0.184 0.000 1.139 278 N HN 0.069 nan 8.380 nan 0.000 0.487 279 F N 5.481 125.316 119.950 -0.191 0.000 2.069 279 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 279 F C 1.488 177.086 175.800 -0.337 0.000 1.113 279 F CA 1.485 59.138 58.000 -0.578 0.000 1.214 279 F CB -0.285 38.211 39.000 -0.840 0.000 0.978 279 F HN 0.547 nan 8.300 nan 0.000 0.474 280 F N 0.345 120.134 119.950 -0.268 0.000 2.202 280 F HA -0.229 4.298 4.527 -0.000 0.000 0.301 280 F C 2.508 178.323 175.800 0.024 0.000 1.082 280 F CA 0.959 58.793 58.000 -0.277 0.000 1.313 280 F CB -0.345 38.607 39.000 -0.081 0.000 1.024 280 F HN -0.076 nan 8.300 nan 0.000 0.495 281 K N 0.205 120.796 120.400 0.318 0.000 2.007 281 K HA -0.212 4.108 4.320 -0.000 0.000 0.206 281 K C 2.030 178.661 176.600 0.052 0.000 1.047 281 K CA 1.410 57.841 56.287 0.240 0.000 0.937 281 K CB -0.962 31.669 32.500 0.218 0.000 0.718 281 K HN 0.263 nan 8.250 nan 0.000 0.438 282 Y N 0.971 121.185 120.300 -0.144 0.000 2.081 282 Y HA -0.233 4.317 4.550 -0.000 0.000 0.280 282 Y C 2.094 177.841 175.900 -0.255 0.000 1.163 282 Y CA 2.441 60.416 58.100 -0.209 0.000 1.135 282 Y CB -0.897 37.385 38.460 -0.296 0.000 0.970 282 Y HN 0.150 nan 8.280 nan 0.000 0.498 283 G N -0.126 108.575 108.800 -0.164 0.000 2.418 283 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 283 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 283 G C 1.830 176.721 174.900 -0.016 0.000 1.158 283 G CA 0.880 45.930 45.100 -0.083 0.000 0.771 283 G HN 0.420 nan 8.290 nan 0.000 0.545 284 R N 0.057 120.577 120.500 0.034 0.000 2.075 284 R HA -0.037 4.303 4.340 -0.000 0.000 0.232 284 R C 2.443 178.682 176.300 -0.101 0.000 1.126 284 R CA 1.525 57.660 56.100 0.058 0.000 0.963 284 R CB -0.194 30.184 30.300 0.129 0.000 0.858 284 R HN 0.327 nan 8.270 nan 0.000 0.435 285 E N 0.534 120.633 120.200 -0.168 0.000 2.077 285 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 285 E C 1.906 178.331 176.600 -0.290 0.000 0.989 285 E CA 1.433 57.693 56.400 -0.233 0.000 0.800 285 E CB -0.119 29.444 29.700 -0.229 0.000 0.746 285 E HN 0.255 nan 8.360 nan 0.000 0.452 286 M N -0.581 118.810 119.600 -0.348 0.000 2.065 286 M HA -0.199 4.281 4.480 -0.000 0.000 0.259 286 M C 1.644 177.796 176.300 -0.247 0.000 1.069 286 M CA 1.503 56.599 55.300 -0.339 0.000 1.110 286 M CB -0.127 32.237 32.600 -0.393 0.000 1.328 286 M HN 0.190 nan 8.290 nan 0.000 0.405 287 M N 0.196 119.696 119.600 -0.166 0.000 2.202 287 M HA -0.201 4.279 4.480 -0.000 0.000 0.262 287 M C 2.013 178.201 176.300 -0.188 0.000 1.063 287 M CA 1.644 56.922 55.300 -0.036 0.000 1.097 287 M CB -1.505 31.188 32.600 0.155 0.000 1.382 287 M HN 0.323 nan 8.290 nan 0.000 0.413 288 K N 0.623 120.665 120.400 -0.597 0.000 1.985 288 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 288 K C 2.009 178.371 176.600 -0.396 0.000 1.047 288 K CA 1.565 57.197 56.287 -1.092 0.000 0.932 288 K CB -0.258 31.721 32.500 -0.868 0.000 0.716 288 K HN 0.221 nan 8.250 nan 0.000 0.439 289 N N 1.149 119.698 118.700 -0.251 0.000 2.094 289 N HA -0.227 4.513 4.740 -0.000 0.000 0.191 289 N C 1.719 177.218 175.510 -0.018 0.000 1.023 289 N CA 1.648 54.630 53.050 -0.112 0.000 0.857 289 N CB -0.065 38.351 38.487 -0.118 0.000 1.013 289 N HN 0.250 nan 8.380 nan 0.000 0.426 290 R N -1.000 119.460 120.500 -0.066 0.000 2.081 290 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 290 R C 2.172 178.552 176.300 0.133 0.000 1.131 290 R CA 1.692 57.768 56.100 -0.040 0.000 0.960 290 R CB -0.435 29.547 30.300 -0.530 0.000 0.856 290 R HN 0.375 nan 8.270 nan 0.000 0.436 291 W N 1.259 122.562 121.300 0.005 0.000 2.467 291 W HA -0.056 4.604 4.660 -0.000 0.000 0.275 291 W C 1.978 178.580 176.519 0.139 0.000 1.239 291 W CA 0.789 58.214 57.345 0.134 0.000 1.266 291 W CB 0.154 29.751 29.460 0.228 0.000 1.112 291 W HN 0.178 nan 8.180 nan 0.000 0.576 292 E N 0.114 120.477 120.200 0.271 0.000 2.072 292 E HA -0.170 4.180 4.350 -0.000 0.000 0.190 292 E C 1.930 178.617 176.600 0.146 0.000 0.982 292 E CA 1.051 57.568 56.400 0.196 0.000 0.803 292 E CB -0.195 29.569 29.700 0.107 0.000 0.755 292 E HN 0.263 nan 8.360 nan 0.000 0.453 293 K N 0.681 121.158 120.400 0.128 0.000 2.063 293 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 293 K C 2.240 178.866 176.600 0.044 0.000 1.048 293 K CA 0.933 57.267 56.287 0.077 0.000 0.928 293 K CB -0.209 32.347 32.500 0.093 0.000 0.713 293 K HN 0.030 nan 8.250 nan 0.000 0.442 294 L N 1.388 122.666 121.223 0.092 0.000 2.083 294 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 294 L C 2.236 179.135 176.870 0.048 0.000 1.083 294 L CA 1.634 56.486 54.840 0.020 0.000 0.752 294 L CB -0.324 41.728 42.059 -0.013 0.000 0.899 294 L HN -0.056 nan 8.230 nan 0.000 0.433 295 R N -0.295 120.293 120.500 0.147 0.000 2.096 295 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 295 R C 2.287 178.647 176.300 0.099 0.000 1.127 295 R CA 1.540 57.745 56.100 0.174 0.000 0.968 295 R CB -0.234 30.212 30.300 0.244 0.000 0.861 295 R HN 0.575 nan 8.270 nan 0.000 0.440 296 E N -0.811 119.432 120.200 0.070 0.000 2.072 296 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 296 E C 1.673 178.277 176.600 0.007 0.000 0.985 296 E CA 1.393 57.815 56.400 0.037 0.000 0.801 296 E CB 0.058 29.774 29.700 0.025 0.000 0.750 296 E HN 0.106 nan 8.360 nan 0.000 0.452 297 V N 0.094 119.992 119.914 -0.027 0.000 2.295 297 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 297 V C 2.325 178.409 176.094 -0.018 0.000 1.049 297 V CA 1.637 63.899 62.300 -0.063 0.000 1.024 297 V CB -0.416 31.311 31.823 -0.159 0.000 0.648 297 V HN 0.225 nan 8.190 nan 0.000 0.447 298 V N 0.119 120.035 119.914 0.004 0.000 2.720 298 V HA -0.236 3.884 4.120 -0.000 0.000 0.256 298 V C 2.363 178.507 176.094 0.082 0.000 1.082 298 V CA 1.976 64.322 62.300 0.076 0.000 1.101 298 V CB -0.810 31.064 31.823 0.085 0.000 0.693 298 V HN 0.546 nan 8.190 nan 0.000 0.479 299 K N 2.028 122.461 120.400 0.056 0.000 1.969 299 K HA -0.223 4.097 4.320 -0.000 0.000 0.216 299 K C 2.140 178.759 176.600 0.031 0.000 1.048 299 K CA 2.207 58.522 56.287 0.046 0.000 0.948 299 K CB -0.533 31.992 32.500 0.041 0.000 0.726 299 K HN 0.590 nan 8.250 nan 0.000 0.442 300 E N 0.735 120.947 120.200 0.019 0.000 2.478 300 E HA -0.024 4.326 4.350 -0.000 0.000 0.198 300 E C -0.179 176.424 176.600 0.005 0.000 1.046 300 E CA 0.249 56.653 56.400 0.007 0.000 0.870 300 E CB -0.196 29.503 29.700 -0.003 0.000 0.818 300 E HN 0.124 nan 8.360 nan 0.000 0.527 301 S N 2.406 118.125 115.700 0.031 0.000 2.593 301 S HA 0.016 4.486 4.470 -0.000 0.000 0.269 301 S C 0.824 175.406 174.600 -0.031 0.000 1.334 301 S CA 0.101 58.319 58.200 0.029 0.000 1.015 301 S CB 0.935 64.246 63.200 0.186 0.000 0.912 301 S HN 0.443 nan 8.310 nan 0.000 0.541 302 D N 0.412 120.748 120.400 -0.107 0.000 2.388 302 D HA 0.112 4.752 4.640 -0.000 0.000 0.208 302 D C 1.185 177.379 176.300 -0.176 0.000 1.035 302 D CA 0.389 54.320 54.000 -0.115 0.000 0.875 302 D CB -0.007 40.727 40.800 -0.109 0.000 0.984 302 D HN 0.467 nan 8.370 nan 0.000 0.508 303 A N -0.253 122.358 122.820 -0.348 0.000 2.288 303 A HA 0.281 4.601 4.320 -0.000 0.000 0.216 303 A C 0.144 177.474 177.584 -0.425 0.000 1.199 303 A CA -0.354 51.423 52.037 -0.433 0.000 0.891 303 A CB -0.123 18.535 19.000 -0.569 0.000 0.923 303 A HN 0.042 nan 8.150 nan 0.000 0.500 304 F N 1.518 121.417 119.950 -0.085 0.000 2.410 304 F HA 0.464 4.991 4.527 -0.000 0.000 0.348 304 F C 1.007 176.770 175.800 -0.062 0.000 1.106 304 F CA -0.322 57.625 58.000 -0.088 0.000 1.163 304 F CB 1.230 40.178 39.000 -0.086 0.000 1.129 304 F HN 0.054 nan 8.300 nan 0.000 0.516 305 T N 1.928 116.564 114.554 0.138 0.000 2.856 305 T HA 0.770 5.120 4.350 -0.000 0.000 0.283 305 T C -1.180 173.583 174.700 0.104 0.000 1.008 305 T CA -0.782 61.366 62.100 0.080 0.000 0.997 305 T CB 1.633 70.515 68.868 0.023 0.000 0.992 305 T HN 0.377 nan 8.240 nan 0.000 0.454 306 L N 3.159 124.461 121.223 0.133 0.000 2.408 306 L HA 0.663 5.003 4.340 -0.000 0.000 0.268 306 L C -2.461 174.502 176.870 0.155 0.000 0.986 306 L CA -2.166 52.794 54.840 0.200 0.000 0.820 306 L CB 1.655 43.869 42.059 0.258 0.000 1.303 306 L HN 0.591 nan 8.230 nan 0.000 0.411 307 P HA 0.202 nan 4.420 nan 0.000 0.266 307 P C -1.287 175.759 177.300 -0.424 0.000 1.195 307 P CA -0.080 62.966 63.100 -0.090 0.000 0.768 307 P CB 0.371 32.042 31.700 -0.049 0.000 0.838 308 K N 2.256 122.405 120.400 -0.417 0.000 2.182 308 K HA 0.416 4.736 4.320 -0.000 0.000 0.262 308 K C -0.932 175.364 176.600 -0.507 0.000 0.957 308 K CA -0.498 55.561 56.287 -0.380 0.000 0.842 308 K CB 0.955 33.378 32.500 -0.128 0.000 1.099 308 K HN 0.369 nan 8.250 nan 0.000 0.438 309 Y N 2.514 122.787 120.300 -0.045 0.000 2.341 309 Y HA 0.260 4.810 4.550 -0.000 0.000 0.338 309 Y C -1.892 173.969 175.900 -0.065 0.000 0.965 309 Y CA -2.904 55.152 58.100 -0.074 0.000 1.108 309 Y CB 0.697 39.058 38.460 -0.164 0.000 1.180 309 Y HN 0.485 nan 8.280 nan 0.000 0.458 310 P HA 0.054 nan 4.420 nan 0.000 0.271 310 P C -0.372 176.956 177.300 0.046 0.000 1.216 310 P CA -0.355 62.785 63.100 0.067 0.000 0.776 310 P CB 1.339 33.082 31.700 0.071 0.000 0.881 311 E N 0.922 121.139 120.200 0.029 0.000 2.404 311 E HA 0.427 4.777 4.350 -0.000 0.000 0.261 311 E C -0.708 175.918 176.600 0.043 0.000 1.074 311 E CA -0.442 55.967 56.400 0.015 0.000 0.917 311 E CB 0.488 30.199 29.700 0.019 0.000 0.965 311 E HN 0.614 nan 8.360 nan 0.000 0.433 312 A N 2.908 125.755 122.820 0.046 0.000 2.602 312 A HA 0.447 4.767 4.320 -0.000 0.000 0.290 312 A C -1.751 175.907 177.584 0.123 0.000 1.114 312 A CA -0.759 51.336 52.037 0.096 0.000 0.683 312 A CB 0.731 19.785 19.000 0.090 0.000 1.281 312 A HN 0.598 nan 8.150 nan 0.000 0.416 313 F N 0.900 120.871 119.950 0.036 0.000 2.420 313 F HA 0.498 5.025 4.527 -0.000 0.000 0.352 313 F C 0.211 176.043 175.800 0.053 0.000 1.108 313 F CA -0.370 57.656 58.000 0.042 0.000 1.162 313 F CB 0.919 39.940 39.000 0.034 0.000 1.118 313 F HN 0.631 nan 8.300 nan 0.000 0.510 314 C N 8.348 127.369 119.300 -0.465 0.000 2.265 314 C HA 0.301 4.761 4.460 -0.000 0.000 0.332 314 C C 1.276 176.041 174.990 -0.375 0.000 1.248 314 C CA -0.753 58.115 59.018 -0.249 0.000 1.727 314 C CB -0.751 26.954 27.740 -0.058 0.000 2.348 314 C HN 0.912 nan 8.230 nan 0.000 0.519 315 N N 2.449 121.118 118.700 -0.052 0.000 2.459 315 N HA -0.104 4.636 4.740 -0.000 0.000 0.181 315 N C 1.034 176.533 175.510 -0.020 0.000 1.046 315 N CA 1.054 54.146 53.050 0.070 0.000 0.904 315 N CB -0.102 38.466 38.487 0.134 0.000 0.964 315 N HN 0.931 nan 8.380 nan 0.000 0.444 316 Y N -0.070 120.097 120.300 -0.221 0.000 2.231 316 Y HA 0.032 4.582 4.550 -0.000 0.000 0.294 316 Y C 1.548 177.245 175.900 -0.339 0.000 1.120 316 Y CA 1.147 59.047 58.100 -0.334 0.000 1.141 316 Y CB -0.281 37.844 38.460 -0.560 0.000 1.022 316 Y HN -0.184 nan 8.280 nan 0.000 0.523 317 F N -0.102 119.730 119.950 -0.197 0.000 2.569 317 F HA 0.239 4.766 4.527 -0.000 0.000 0.295 317 F C 2.209 177.847 175.800 -0.269 0.000 1.115 317 F CA 1.017 58.868 58.000 -0.248 0.000 1.450 317 F CB -0.365 38.563 39.000 -0.120 0.000 1.107 317 F HN 0.205 nan 8.300 nan 0.000 0.563 318 G N 0.346 109.026 108.800 -0.200 0.000 2.184 318 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.264 318 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.264 318 G C 0.618 175.257 174.900 -0.435 0.000 0.975 318 G CA 0.418 45.363 45.100 -0.259 0.000 0.642 318 G HN 0.372 nan 8.290 nan 0.000 0.536 319 K N -0.258 119.886 120.400 -0.426 0.000 2.288 319 K HA 0.695 5.014 4.320 -0.000 0.000 0.234 319 K C -0.242 176.117 176.600 -0.403 0.000 1.037 319 K CA -0.230 55.902 56.287 -0.258 0.000 0.914 319 K CB 1.585 34.018 32.500 -0.113 0.000 1.197 319 K HN 0.139 nan 8.250 nan 0.000 0.471 320 S N 1.150 116.796 115.700 -0.091 0.000 2.456 320 S HA 0.570 5.040 4.470 -0.000 0.000 0.316 320 S C -1.076 173.512 174.600 -0.020 0.000 1.089 320 S CA -0.750 57.450 58.200 0.001 0.000 1.101 320 S CB -0.280 63.016 63.200 0.160 0.000 0.995 320 S HN 0.454 nan 8.310 nan 0.000 0.468 321 L N 2.034 123.233 121.223 -0.039 0.000 2.510 321 L HA 0.744 5.084 4.340 -0.000 0.000 0.252 321 L C -0.340 176.475 176.870 -0.091 0.000 1.091 321 L CA -1.056 53.754 54.840 -0.051 0.000 0.888 321 L CB 0.357 42.379 42.059 -0.063 0.000 1.507 321 L HN 0.328 nan 8.230 nan 0.000 0.407 322 E N 0.641 120.738 120.200 -0.171 0.000 2.349 322 E HA 0.450 4.800 4.350 -0.000 0.000 0.262 322 E C -0.654 175.585 176.600 -0.601 0.000 1.088 322 E CA -0.146 56.032 56.400 -0.372 0.000 0.899 322 E CB 1.505 30.909 29.700 -0.493 0.000 1.044 322 E HN 0.704 nan 8.360 nan 0.000 0.420 323 S N 0.945 116.278 115.700 -0.612 0.000 2.451 323 S HA 0.429 4.899 4.470 -0.000 0.000 0.301 323 S C -0.836 173.224 174.600 -0.900 0.000 1.116 323 S CA -0.760 57.082 58.200 -0.596 0.000 1.093 323 S CB 0.254 63.218 63.200 -0.393 0.000 1.017 323 S HN 0.408 nan 8.310 nan 0.000 0.482 324 Y N 1.926 122.030 120.300 -0.327 0.000 2.919 324 Y HA 0.394 4.944 4.550 -0.000 0.000 0.341 324 Y C -2.536 173.223 175.900 -0.235 0.000 1.045 324 Y CA -2.345 55.425 58.100 -0.550 0.000 1.218 324 Y CB 0.320 38.640 38.460 -0.234 0.000 1.137 324 Y HN 0.500 nan 8.280 nan 0.000 0.577 325 P HA -0.112 nan 4.420 nan 0.000 0.269 325 P C 0.517 177.933 177.300 0.194 0.000 1.205 325 P CA 0.475 63.548 63.100 -0.044 0.000 0.780 325 P CB 0.986 32.647 31.700 -0.065 0.000 0.858 326 A N 0.919 123.568 122.820 -0.284 0.000 2.169 326 A HA 0.122 4.442 4.320 -0.000 0.000 0.212 326 A C 0.196 177.463 177.584 -0.529 0.000 1.153 326 A CA 1.037 52.810 52.037 -0.438 0.000 0.756 326 A CB -0.704 17.748 19.000 -0.914 0.000 0.813 326 A HN 0.434 nan 8.150 nan 0.000 0.471 327 F N -1.438 118.492 119.950 -0.033 0.000 2.563 327 F HA 0.641 5.168 4.527 -0.000 0.000 0.316 327 F C 0.239 176.221 175.800 0.303 0.000 1.076 327 F CA -0.998 57.039 58.000 0.062 0.000 0.921 327 F CB 1.965 40.964 39.000 -0.002 0.000 1.209 327 F HN -0.022 nan 8.300 nan 0.000 0.462 328 A N 2.387 125.453 122.820 0.409 0.000 2.273 328 A HA 0.262 4.582 4.320 -0.000 0.000 0.315 328 A C -1.130 176.735 177.584 0.468 0.000 1.256 328 A CA -0.501 51.749 52.037 0.356 0.000 0.851 328 A CB 0.239 19.212 19.000 -0.045 0.000 1.172 328 A HN 0.956 nan 8.150 nan 0.000 0.508 329 W N 5.823 127.314 121.300 0.317 0.000 1.864 329 W HA 0.365 5.025 4.660 -0.000 0.000 0.425 329 W C -1.089 175.570 176.519 0.235 0.000 0.791 329 W CA -0.676 56.816 57.345 0.245 0.000 1.650 329 W CB 0.347 29.955 29.460 0.246 0.000 1.791 329 W HN 0.605 nan 8.180 nan 0.000 0.266 330 L N 4.893 126.168 121.223 0.086 0.000 2.418 330 L HA 0.418 4.758 4.340 -0.000 0.000 0.274 330 L C 0.521 177.242 176.870 -0.249 0.000 1.135 330 L CA 0.882 55.696 54.840 -0.043 0.000 0.870 330 L CB 0.473 42.507 42.059 -0.042 0.000 1.154 330 L HN 0.281 nan 8.230 nan 0.000 0.462 331 G N 2.277 110.931 108.800 -0.245 0.000 2.932 331 G HA2 0.613 4.573 3.960 -0.000 0.000 0.283 331 G HA3 0.613 4.573 3.960 -0.000 0.000 0.283 331 G C -1.187 173.575 174.900 -0.230 0.000 1.336 331 G CA -0.384 44.387 45.100 -0.549 0.000 1.056 331 G HN 0.556 nan 8.290 nan 0.000 0.522 332 T N -1.212 113.149 114.554 -0.323 0.000 2.971 332 T HA 0.356 4.706 4.350 -0.000 0.000 0.304 332 T C 0.860 175.447 174.700 -0.187 0.000 1.038 332 T CA -0.563 61.425 62.100 -0.186 0.000 1.007 332 T CB 1.433 70.205 68.868 -0.159 0.000 1.055 332 T HN 0.449 nan 8.240 nan 0.000 0.451 333 K N 1.994 122.304 120.400 -0.151 0.000 2.026 333 K HA -0.024 4.295 4.320 -0.000 0.000 0.208 333 K C 0.792 177.331 176.600 -0.102 0.000 1.048 333 K CA 1.175 57.397 56.287 -0.109 0.000 0.929 333 K CB -0.015 32.428 32.500 -0.096 0.000 0.713 333 K HN 0.722 nan 8.250 nan 0.000 0.439 334 E N 1.655 121.781 120.200 -0.124 0.000 2.392 334 E HA 0.076 4.426 4.350 -0.000 0.000 0.256 334 E C -0.558 175.989 176.600 -0.088 0.000 1.145 334 E CA -0.583 55.757 56.400 -0.101 0.000 0.929 334 E CB 0.448 30.079 29.700 -0.114 0.000 0.998 334 E HN -0.092 nan 8.360 nan 0.000 0.442 335 E N 0.610 120.772 120.200 -0.063 0.000 2.316 335 E HA 0.238 4.588 4.350 -0.000 0.000 0.275 335 E C -0.971 175.599 176.600 -0.049 0.000 1.029 335 E CA 0.234 56.606 56.400 -0.047 0.000 0.871 335 E CB 1.052 30.734 29.700 -0.030 0.000 1.022 335 E HN 0.583 nan 8.360 nan 0.000 0.418 336 T N 0.216 114.744 114.554 -0.044 0.000 2.733 336 T HA 0.244 4.594 4.350 -0.000 0.000 0.312 336 T C -1.055 173.633 174.700 -0.020 0.000 1.590 336 T CA -1.069 61.011 62.100 -0.033 0.000 1.005 336 T CB 0.817 69.658 68.868 -0.046 0.000 1.528 336 T HN 0.141 nan 8.240 nan 0.000 0.496 337 D N 1.075 121.472 120.400 -0.004 0.000 2.564 337 D HA 0.294 4.934 4.640 -0.000 0.000 0.226 337 D C 1.132 177.438 176.300 0.011 0.000 1.149 337 D CA -0.705 53.299 54.000 0.006 0.000 0.994 337 D CB 0.526 41.335 40.800 0.015 0.000 1.029 337 D HN 0.427 nan 8.370 nan 0.000 0.517 338 L N 3.037 124.258 121.223 -0.002 0.000 2.051 338 L HA -0.168 4.172 4.340 -0.000 0.000 0.214 338 L C 2.111 178.997 176.870 0.027 0.000 1.076 338 L CA 1.632 56.477 54.840 0.009 0.000 0.758 338 L CB -0.529 41.514 42.059 -0.027 0.000 0.890 338 L HN 0.293 nan 8.230 nan 0.000 0.433 339 V N -1.538 118.388 119.914 0.020 0.000 2.594 339 V HA -0.234 3.886 4.120 -0.000 0.000 0.253 339 V C 2.356 178.475 176.094 0.042 0.000 1.069 339 V CA 2.040 64.359 62.300 0.031 0.000 1.082 339 V CB -0.088 31.754 31.823 0.031 0.000 0.680 339 V HN 0.643 nan 8.190 nan 0.000 0.469 340 S N -0.527 115.198 115.700 0.040 0.000 2.395 340 S HA -0.063 4.407 4.470 -0.000 0.000 0.225 340 S C 1.819 176.459 174.600 0.065 0.000 1.027 340 S CA 0.842 59.069 58.200 0.045 0.000 0.965 340 S CB -0.188 63.033 63.200 0.035 0.000 0.812 340 S HN 0.615 nan 8.310 nan 0.000 0.482 341 E N 1.167 121.411 120.200 0.072 0.000 2.106 341 E HA 0.010 4.360 4.350 -0.000 0.000 0.192 341 E C 1.928 178.624 176.600 0.161 0.000 0.984 341 E CA 0.579 57.046 56.400 0.112 0.000 0.806 341 E CB -0.342 29.407 29.700 0.081 0.000 0.750 341 E HN 0.277 nan 8.360 nan 0.000 0.458 342 L N 0.610 121.897 121.223 0.108 0.000 2.093 342 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 342 L C 2.402 179.354 176.870 0.136 0.000 1.085 342 L CA 1.306 56.212 54.840 0.109 0.000 0.755 342 L CB -0.558 41.549 42.059 0.080 0.000 0.904 342 L HN -0.024 nan 8.230 nan 0.000 0.435 343 R N -0.872 119.689 120.500 0.102 0.000 2.148 343 R HA -0.118 4.222 4.340 -0.000 0.000 0.227 343 R C 2.320 178.670 176.300 0.083 0.000 1.103 343 R CA 0.935 57.084 56.100 0.081 0.000 0.983 343 R CB -0.103 30.230 30.300 0.056 0.000 0.874 343 R HN 0.162 nan 8.270 nan 0.000 0.451 344 R N -1.228 119.335 120.500 0.105 0.000 2.276 344 R HA -0.056 4.284 4.340 -0.000 0.000 0.203 344 R C 0.515 176.814 176.300 -0.001 0.000 1.017 344 R CA 1.048 57.184 56.100 0.059 0.000 1.010 344 R CB 0.127 30.471 30.300 0.074 0.000 0.900 344 R HN 0.313 nan 8.270 nan 0.000 0.469 345 H N 0.100 119.190 119.070 0.033 0.000 2.542 345 H HA 0.245 4.801 4.556 -0.000 0.000 0.283 345 H C -0.248 175.108 175.328 0.046 0.000 1.059 345 H CA -0.103 55.965 56.048 0.033 0.000 1.162 345 H CB 0.688 30.467 29.762 0.028 0.000 1.539 345 H HN -0.039 nan 8.280 nan 0.000 0.543 346 K N -0.343 120.131 120.400 0.123 0.000 3.192 346 K HA -0.115 4.205 4.320 -0.000 0.000 0.278 346 K C -0.926 175.748 176.600 0.124 0.000 1.164 346 K CA 0.326 56.674 56.287 0.100 0.000 0.816 346 K CB -2.184 30.374 32.500 0.097 0.000 1.256 346 K HN 0.108 nan 8.250 nan 0.000 0.497 347 V N 2.455 122.449 119.914 0.133 0.000 2.349 347 V HA 0.293 4.413 4.120 -0.000 0.000 0.284 347 V C 0.452 176.594 176.094 0.081 0.000 1.014 347 V CA -0.682 61.699 62.300 0.135 0.000 0.826 347 V CB 1.469 33.414 31.823 0.202 0.000 1.009 347 V HN 0.127 nan 8.190 nan 0.000 0.431 348 M N 4.089 123.710 119.600 0.036 0.000 2.233 348 M HA 0.533 5.013 4.480 -0.000 0.000 0.350 348 M C 0.313 176.599 176.300 -0.024 0.000 1.176 348 M CA 0.502 55.804 55.300 0.003 0.000 1.150 348 M CB 1.051 33.636 32.600 -0.026 0.000 1.530 348 M HN 0.811 nan 8.290 nan 0.000 0.459 349 S N 1.677 117.373 115.700 -0.006 0.000 2.611 349 S HA 0.708 5.178 4.470 -0.000 0.000 0.268 349 S C -1.082 173.533 174.600 0.026 0.000 1.156 349 S CA -1.195 57.005 58.200 -0.001 0.000 0.817 349 S CB 2.139 65.346 63.200 0.011 0.000 1.122 349 S HN 0.645 nan 8.310 nan 0.000 0.466 350 R N 1.249 121.779 120.500 0.049 0.000 2.298 350 R HA 0.677 5.017 4.340 -0.000 0.000 0.310 350 R C 0.252 176.604 176.300 0.085 0.000 1.068 350 R CA 0.210 56.347 56.100 0.061 0.000 0.957 350 R CB 0.327 30.662 30.300 0.057 0.000 1.003 350 R HN 1.012 nan 8.270 nan 0.000 0.454 351 A N 3.856 126.719 122.820 0.071 0.000 2.515 351 A HA 0.232 4.552 4.320 -0.000 0.000 0.263 351 A C 1.435 179.095 177.584 0.126 0.000 1.096 351 A CA 0.393 52.476 52.037 0.077 0.000 0.769 351 A CB -0.087 18.949 19.000 0.061 0.000 1.040 351 A HN 0.995 nan 8.150 nan 0.000 0.505 352 G N 1.684 110.567 108.800 0.139 0.000 2.475 352 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.220 352 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.220 352 G C 1.184 176.209 174.900 0.209 0.000 1.125 352 G CA 1.170 46.435 45.100 0.275 0.000 0.755 352 G HN 0.871 nan 8.290 nan 0.000 0.565 353 E N -0.116 120.159 120.200 0.125 0.000 2.265 353 E HA -0.086 4.264 4.350 -0.000 0.000 0.196 353 E C 2.616 179.277 176.600 0.101 0.000 0.996 353 E CA 0.489 56.949 56.400 0.099 0.000 0.832 353 E CB -0.019 29.729 29.700 0.081 0.000 0.756 353 E HN 0.419 nan 8.360 nan 0.000 0.491 354 R N -0.929 119.634 120.500 0.105 0.000 2.119 354 R HA 0.016 4.356 4.340 -0.000 0.000 0.222 354 R C 1.731 178.114 176.300 0.139 0.000 1.088 354 R CA 0.992 57.157 56.100 0.108 0.000 0.984 354 R CB 0.091 30.433 30.300 0.070 0.000 0.884 354 R HN 0.231 nan 8.270 nan 0.000 0.447 355 C N 0.499 119.841 119.300 0.070 0.000 2.551 355 C HA 0.274 4.734 4.460 -0.000 0.000 0.284 355 C C 1.156 175.775 174.990 -0.618 0.000 1.329 355 C CA 0.101 59.064 59.018 -0.092 0.000 1.683 355 C CB -0.986 26.698 27.740 -0.093 0.000 1.730 355 C HN 0.757 nan 8.230 nan 0.000 0.591 356 G N 1.381 109.973 108.800 -0.347 0.000 2.256 356 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.272 356 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.272 356 G C 0.132 174.907 174.900 -0.209 0.000 1.076 356 G CA 0.518 45.378 45.100 -0.400 0.000 0.882 356 G HN 0.556 nan 8.290 nan 0.000 0.497 357 S N -0.825 114.857 115.700 -0.031 0.000 3.379 357 S HA 0.758 5.228 4.470 -0.000 0.000 0.273 357 S C -0.309 174.339 174.600 0.081 0.000 1.027 357 S CA 0.530 58.765 58.200 0.058 0.000 1.098 357 S CB 1.045 64.386 63.200 0.236 0.000 1.317 357 S HN 0.756 nan 8.310 nan 0.000 0.715 358 D N -0.179 120.289 120.400 0.113 0.000 2.553 358 D HA 0.401 5.040 4.640 -0.000 0.000 0.249 358 D C -0.221 176.141 176.300 0.104 0.000 1.062 358 D CA -0.645 53.420 54.000 0.108 0.000 1.085 358 D CB 0.340 41.208 40.800 0.114 0.000 1.350 358 D HN 0.427 nan 8.370 nan 0.000 0.575 359 K N -0.634 119.806 120.400 0.066 0.000 2.515 359 K HA -0.021 4.299 4.320 -0.000 0.000 0.196 359 K C 0.969 177.567 176.600 -0.003 0.000 1.038 359 K CA 0.749 57.056 56.287 0.034 0.000 0.967 359 K CB -0.034 32.480 32.500 0.024 0.000 0.780 359 K HN 0.313 nan 8.250 nan 0.000 0.483 360 K N -0.064 120.333 120.400 -0.006 0.000 2.404 360 K HA 0.059 4.379 4.320 -0.000 0.000 0.194 360 K C -0.174 176.192 176.600 -0.390 0.000 1.023 360 K CA 0.329 56.526 56.287 -0.150 0.000 1.094 360 K CB 0.193 32.594 32.500 -0.165 0.000 0.841 360 K HN 0.165 nan 8.250 nan 0.000 0.523 361 H N -0.419 118.493 119.070 -0.263 0.000 2.622 361 H HA 0.439 4.995 4.556 -0.000 0.000 0.363 361 H C -0.858 174.179 175.328 -0.485 0.000 1.151 361 H CA -1.076 54.623 56.048 -0.583 0.000 1.184 361 H CB 1.963 31.096 29.762 -1.048 0.000 1.643 361 H HN -0.108 nan 8.280 nan 0.000 0.531 362 V N -0.104 119.565 119.914 -0.409 0.000 3.049 362 V HA 0.581 4.701 4.120 -0.000 0.000 0.309 362 V C -0.605 175.509 176.094 0.034 0.000 1.148 362 V CA -1.207 61.019 62.300 -0.123 0.000 0.990 362 V CB 2.228 34.026 31.823 -0.040 0.000 1.039 362 V HN 0.772 nan 8.190 nan 0.000 0.430 363 R N 1.950 122.589 120.500 0.231 0.000 2.294 363 R HA 0.768 5.108 4.340 -0.000 0.000 0.319 363 R C -1.400 175.014 176.300 0.190 0.000 0.984 363 R CA -0.396 55.895 56.100 0.320 0.000 0.861 363 R CB 1.745 32.181 30.300 0.225 0.000 1.104 363 R HN 1.031 nan 8.270 nan 0.000 0.451 364 V N 4.335 124.363 119.914 0.191 0.000 2.407 364 V HA 0.283 4.403 4.120 -0.000 0.000 0.291 364 V C -0.292 175.840 176.094 0.064 0.000 1.018 364 V CA -0.451 61.857 62.300 0.013 0.000 0.842 364 V CB 1.689 33.364 31.823 -0.247 0.000 0.996 364 V HN 0.911 nan 8.190 nan 0.000 0.426 365 S N 7.222 122.957 115.700 0.058 0.000 2.558 365 S HA 0.205 4.675 4.470 -0.000 0.000 0.288 365 S C 0.743 175.200 174.600 -0.238 0.000 1.318 365 S CA -0.092 58.041 58.200 -0.112 0.000 1.056 365 S CB 0.530 63.680 63.200 -0.083 0.000 0.853 365 S HN 0.811 nan 8.310 nan 0.000 0.505 366 M N 4.608 124.017 119.600 -0.318 0.000 2.346 366 M HA 0.243 4.723 4.480 -0.000 0.000 0.280 366 M C 0.112 176.210 176.300 -0.338 0.000 1.075 366 M CA 0.402 55.506 55.300 -0.327 0.000 0.989 366 M CB -0.273 32.163 32.600 -0.273 0.000 1.447 366 M HN 0.599 nan 8.290 nan 0.000 0.511 367 L N 0.185 121.244 121.223 -0.274 0.000 2.965 367 L HA 0.182 4.522 4.340 -0.000 0.000 0.254 367 L C 1.183 177.965 176.870 -0.146 0.000 1.220 367 L CA -0.294 54.416 54.840 -0.216 0.000 1.023 367 L CB 0.019 42.004 42.059 -0.123 0.000 1.355 367 L HN 0.153 nan 8.230 nan 0.000 0.545 368 S N -0.516 115.114 115.700 -0.116 0.000 2.640 368 S HA 0.367 4.837 4.470 -0.000 0.000 0.262 368 S C 0.370 174.958 174.600 -0.020 0.000 1.232 368 S CA -0.565 57.624 58.200 -0.017 0.000 0.988 368 S CB 1.246 64.462 63.200 0.027 0.000 1.034 368 S HN 0.256 nan 8.310 nan 0.000 0.569 369 R N 0.109 120.635 120.500 0.044 0.000 2.774 369 R HA 0.189 4.529 4.340 -0.000 0.000 0.269 369 R C 1.647 177.991 176.300 0.074 0.000 1.068 369 R CA 0.048 56.178 56.100 0.051 0.000 1.180 369 R CB 0.161 30.511 30.300 0.082 0.000 1.077 369 R HN 0.790 nan 8.270 nan 0.000 0.513 370 E N 1.411 121.650 120.200 0.066 0.000 2.013 370 E HA -0.268 4.082 4.350 -0.000 0.000 0.202 370 E C 1.391 178.072 176.600 0.135 0.000 1.018 370 E CA 2.462 58.923 56.400 0.102 0.000 0.834 370 E CB -0.333 29.408 29.700 0.069 0.000 0.770 370 E HN 0.802 nan 8.360 nan 0.000 0.459 371 D N 0.386 120.831 120.400 0.075 0.000 2.116 371 D HA -0.168 4.472 4.640 -0.000 0.000 0.193 371 D C 2.008 178.327 176.300 0.033 0.000 0.998 371 D CA 1.533 55.549 54.000 0.026 0.000 0.836 371 D CB -0.697 40.096 40.800 -0.011 0.000 0.951 371 D HN 0.069 nan 8.370 nan 0.000 0.449 372 V N -0.289 119.682 119.914 0.096 0.000 2.392 372 V HA -0.232 3.888 4.120 -0.000 0.000 0.249 372 V C 2.159 178.357 176.094 0.173 0.000 1.059 372 V CA 1.625 64.009 62.300 0.141 0.000 1.051 372 V CB -0.831 31.096 31.823 0.173 0.000 0.658 372 V HN 0.159 nan 8.190 nan 0.000 0.455 373 F N 1.864 121.828 119.950 0.023 0.000 2.084 373 F HA -0.131 4.396 4.527 -0.000 0.000 0.296 373 F C 2.379 178.232 175.800 0.087 0.000 1.111 373 F CA 1.751 59.775 58.000 0.039 0.000 1.224 373 F CB -0.627 38.364 39.000 -0.016 0.000 0.991 373 F HN 0.160 nan 8.300 nan 0.000 0.471 374 N N 0.702 119.365 118.700 -0.062 0.000 2.036 374 N HA -0.190 4.550 4.740 -0.000 0.000 0.195 374 N C 2.096 177.497 175.510 -0.183 0.000 1.037 374 N CA 2.014 54.946 53.050 -0.197 0.000 0.855 374 N CB -0.939 37.499 38.487 -0.082 0.000 1.033 374 N HN 0.245 nan 8.380 nan 0.000 0.423 375 V N 1.580 121.435 119.914 -0.099 0.000 2.380 375 V HA -0.249 3.871 4.120 -0.000 0.000 0.251 375 V C 2.038 178.099 176.094 -0.055 0.000 1.063 375 V CA 1.568 63.815 62.300 -0.089 0.000 1.055 375 V CB -0.767 30.998 31.823 -0.096 0.000 0.657 375 V HN 0.244 nan 8.190 nan 0.000 0.455 376 F N 0.175 120.017 119.950 -0.180 0.000 2.102 376 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 376 F C 2.116 177.754 175.800 -0.270 0.000 1.105 376 F CA 1.732 59.617 58.000 -0.190 0.000 1.239 376 F CB -0.130 38.765 39.000 -0.176 0.000 0.991 376 F HN 0.026 nan 8.300 nan 0.000 0.474 377 L N 0.377 121.254 121.223 -0.576 0.000 2.046 377 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 377 L C 2.425 179.023 176.870 -0.453 0.000 1.077 377 L CA 1.753 56.201 54.840 -0.654 0.000 0.747 377 L CB -0.927 40.798 42.059 -0.558 0.000 0.896 377 L HN 0.243 nan 8.230 nan 0.000 0.432 378 E N 0.158 120.172 120.200 -0.311 0.000 2.049 378 E HA -0.249 4.101 4.350 -0.000 0.000 0.198 378 E C 2.310 178.792 176.600 -0.196 0.000 1.007 378 E CA 1.303 57.579 56.400 -0.207 0.000 0.809 378 E CB -0.152 29.460 29.700 -0.146 0.000 0.749 378 E HN 0.460 nan 8.360 nan 0.000 0.450 379 R N 0.427 120.803 120.500 -0.207 0.000 2.148 379 R HA -0.015 4.325 4.340 -0.000 0.000 0.227 379 R C 2.483 178.623 176.300 -0.266 0.000 1.103 379 R CA 0.466 56.477 56.100 -0.149 0.000 0.983 379 R CB -0.184 30.076 30.300 -0.065 0.000 0.874 379 R HN 0.215 nan 8.270 nan 0.000 0.451 380 L N 0.181 121.118 121.223 -0.476 0.000 2.056 380 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 380 L C 2.031 178.736 176.870 -0.277 0.000 1.078 380 L CA 1.190 55.688 54.840 -0.571 0.000 0.749 380 L CB -0.293 41.198 42.059 -0.947 0.000 0.901 380 L HN 0.201 nan 8.230 nan 0.000 0.433 381 A N -1.175 121.509 122.820 -0.227 0.000 2.238 381 A HA -0.034 4.286 4.320 -0.000 0.000 0.208 381 A C 1.263 178.809 177.584 -0.063 0.000 1.177 381 A CA 0.434 52.407 52.037 -0.106 0.000 0.804 381 A CB -0.457 18.472 19.000 -0.119 0.000 0.823 381 A HN 0.566 nan 8.150 nan 0.000 0.482 382 N N -0.220 118.438 118.700 -0.070 0.000 2.235 382 N HA 0.261 5.001 4.740 -0.000 0.000 0.231 382 N C -0.013 175.505 175.510 0.013 0.000 1.177 382 N CA -0.083 52.953 53.050 -0.024 0.000 0.874 382 N CB 0.310 38.788 38.487 -0.014 0.000 1.097 382 N HN 0.652 nan 8.380 nan 0.000 0.518 383 M N -1.263 118.319 119.600 -0.029 0.000 2.761 383 M HA 0.639 5.119 4.480 -0.000 0.000 0.305 383 M C -1.163 175.116 176.300 -0.035 0.000 1.235 383 M CA -0.662 54.605 55.300 -0.055 0.000 0.850 383 M CB 2.254 34.579 32.600 -0.458 0.000 1.744 383 M HN -0.359 nan 8.290 nan 0.000 0.480 384 K N 0.000 120.383 120.400 -0.028 0.000 2.780 384 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 384 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 384 K CB 0.000 32.473 32.500 -0.044 0.000 1.064 384 K HN 0.000 nan 8.250 nan 0.000 0.543