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 1pv1_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKVVKEFSVC GGRLIKLSHN SNSTKTSMNV NIYLPKHYYA QDFPRNKRIP DATA SEQUENCE TVFYLSGLTC TPDNASEKAF WQFQADKYGF AIVFPDTSPR GDEVANDPEG DATA SEQUENCE SWDFGQGAGF YLNATQEPYA QHYQMYDYIH KELPQTLDSH FNXXXXXKLD DATA SEQUENCE FLDNVAITGH SMGGYGAICG YLKGYSGKRY KSCSAFAPIV NPSNVPWGQK DATA SEQUENCE AFKGYLGEXX XXWEAYDPCL LIKNIRHVGD DRILIHVGDS DPFLEEHLKP DATA SEQUENCE ELLLEAVKAT SWQDYVEIKK VHGFDHSYYF VSTFVPEHAE FHARNLGLI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.162 176.300 -0.229 0.000 1.140 1 M CA 0.000 55.138 55.300 -0.270 0.000 0.988 1 M CB 0.000 32.102 32.600 -0.831 0.000 1.302 2 K N 1.068 121.373 120.400 -0.158 0.000 2.397 2 K HA 0.765 5.086 4.320 0.001 0.000 0.253 2 K C -0.963 175.593 176.600 -0.073 0.000 0.932 2 K CA -0.985 55.258 56.287 -0.073 0.000 0.795 2 K CB 2.396 34.883 32.500 -0.021 0.000 1.159 2 K HN 0.377 nan 8.250 nan 0.000 0.424 3 V N 3.711 123.606 119.914 -0.031 0.000 2.446 3 V HA -0.040 4.080 4.120 0.001 0.000 0.276 3 V C 1.151 177.237 176.094 -0.013 0.000 1.030 3 V CA -0.252 62.042 62.300 -0.010 0.000 1.033 3 V CB 0.819 32.657 31.823 0.025 0.000 0.993 3 V HN 0.769 nan 8.190 nan 0.000 0.477 4 V N 3.652 123.561 119.914 -0.009 0.000 2.599 4 V HA 0.193 4.313 4.120 0.001 0.000 0.245 4 V C 0.778 176.846 176.094 -0.043 0.000 1.046 4 V CA 1.261 63.555 62.300 -0.010 0.000 1.065 4 V CB -0.114 31.718 31.823 0.015 0.000 0.703 4 V HN 0.834 nan 8.190 nan 0.000 0.464 5 K N 0.200 120.556 120.400 -0.073 0.000 2.610 5 K HA 0.364 4.684 4.320 0.001 0.000 0.267 5 K C -1.632 174.786 176.600 -0.304 0.000 0.943 5 K CA -0.260 55.885 56.287 -0.237 0.000 0.862 5 K CB 2.379 34.705 32.500 -0.290 0.000 1.376 5 K HN 0.237 nan 8.250 nan 0.000 0.412 6 E N 2.603 122.550 120.200 -0.423 0.000 2.210 6 E HA 0.444 4.794 4.350 0.001 0.000 0.266 6 E C -1.032 175.290 176.600 -0.464 0.000 0.883 6 E CA -0.698 55.539 56.400 -0.273 0.000 0.761 6 E CB 1.486 31.141 29.700 -0.076 0.000 1.156 6 E HN 0.213 nan 8.360 nan 0.000 0.412 7 F N 0.642 120.629 119.950 0.061 0.000 2.482 7 F HA 0.294 4.821 4.527 0.001 0.000 0.331 7 F C 0.483 176.323 175.800 0.067 0.000 1.115 7 F CA -0.870 57.161 58.000 0.051 0.000 0.955 7 F CB 1.828 40.855 39.000 0.045 0.000 1.136 7 F HN 0.173 nan 8.300 nan 0.000 0.452 8 S N 2.358 118.177 115.700 0.200 0.000 2.499 8 S HA 0.634 5.104 4.470 0.001 0.000 0.275 8 S C -0.436 174.269 174.600 0.175 0.000 1.257 8 S CA -0.603 57.680 58.200 0.138 0.000 1.050 8 S CB 0.838 64.074 63.200 0.060 0.000 0.937 8 S HN 0.370 nan 8.310 nan 0.000 0.490 9 V N 2.392 122.434 119.914 0.213 0.000 2.808 9 V HA 0.427 4.548 4.120 0.001 0.000 0.308 9 V C 0.660 176.863 176.094 0.182 0.000 1.099 9 V CA -1.063 61.341 62.300 0.173 0.000 0.920 9 V CB 0.621 32.526 31.823 0.137 0.000 1.014 9 V HN 1.163 nan 8.190 nan 0.000 0.425 10 C N 3.277 122.644 119.300 0.112 0.000 0.168 10 C HA -0.224 4.236 4.460 0.001 0.000 0.017 10 C C 2.308 177.365 174.990 0.112 0.000 0.171 10 C CA 1.445 60.526 59.018 0.105 0.000 0.499 10 C CB -1.438 26.353 27.740 0.086 0.000 3.212 10 C HN 1.367 nan 8.230 nan 0.000 1.118 11 G N 0.307 109.184 108.800 0.128 0.000 2.838 11 G HA2 0.471 4.431 3.960 0.001 0.000 0.210 11 G HA3 0.471 4.431 3.960 0.001 0.000 0.210 11 G C 0.665 175.639 174.900 0.124 0.000 1.153 11 G CA 1.578 46.735 45.100 0.095 0.000 0.778 11 G HN 1.328 nan 8.290 nan 0.000 0.539 12 G N 0.030 108.980 108.800 0.250 0.000 3.341 12 G HA2 0.645 4.605 3.960 0.001 0.000 0.177 12 G HA3 0.645 4.605 3.960 0.001 0.000 0.177 12 G C -0.450 174.528 174.900 0.131 0.000 1.236 12 G CA -0.703 44.483 45.100 0.143 0.000 0.888 12 G HN 0.551 nan 8.290 nan 0.000 0.644 13 R N -1.474 119.084 120.500 0.096 0.000 2.690 13 R HA 0.561 4.901 4.340 0.001 0.000 0.269 13 R C -2.205 174.270 176.300 0.293 0.000 1.037 13 R CA -0.849 55.386 56.100 0.225 0.000 0.877 13 R CB 1.372 31.713 30.300 0.068 0.000 1.255 13 R HN 0.519 nan 8.270 nan 0.000 0.467 14 L N 2.349 123.826 121.223 0.424 0.000 2.282 14 L HA 0.562 4.902 4.340 0.001 0.000 0.288 14 L C -1.048 176.030 176.870 0.348 0.000 1.033 14 L CA -0.497 54.602 54.840 0.431 0.000 0.807 14 L CB 1.238 43.540 42.059 0.405 0.000 1.209 14 L HN 0.614 nan 8.230 nan 0.000 0.423 15 I N 5.330 126.061 120.570 0.268 0.000 2.406 15 I HA 0.368 4.539 4.170 0.001 0.000 0.290 15 I C -0.360 175.884 176.117 0.211 0.000 0.999 15 I CA -0.750 60.679 61.300 0.214 0.000 1.124 15 I CB 1.352 39.478 38.000 0.209 0.000 1.289 15 I HN 0.478 nan 8.210 nan 0.000 0.441 16 K N 7.675 128.187 120.400 0.187 0.000 2.281 16 K HA 0.600 4.920 4.320 0.001 0.000 0.272 16 K C -1.124 175.532 176.600 0.093 0.000 1.048 16 K CA -0.611 55.775 56.287 0.165 0.000 0.898 16 K CB 1.376 34.001 32.500 0.209 0.000 1.128 16 K HN 0.353 nan 8.250 nan 0.000 0.460 17 L N 0.207 121.474 121.223 0.073 0.000 2.279 17 L HA 0.602 4.942 4.340 0.001 0.000 0.262 17 L C 0.139 177.036 176.870 0.045 0.000 1.019 17 L CA -0.873 53.976 54.840 0.014 0.000 0.823 17 L CB 1.480 43.489 42.059 -0.083 0.000 1.358 17 L HN 0.558 nan 8.230 nan 0.000 0.432 18 S N -1.333 114.388 115.700 0.035 0.000 2.595 18 S HA 0.917 5.388 4.470 0.001 0.000 0.281 18 S C -1.312 173.383 174.600 0.159 0.000 1.117 18 S CA -0.599 57.666 58.200 0.109 0.000 0.873 18 S CB 1.884 65.112 63.200 0.046 0.000 1.108 18 S HN 1.150 nan 8.310 nan 0.000 0.477 19 H N -0.455 118.600 119.070 -0.025 0.000 3.068 19 H HA 0.463 5.020 4.556 0.001 0.000 0.342 19 H C -1.996 173.334 175.328 0.003 0.000 1.284 19 H CA -0.836 55.199 56.048 -0.021 0.000 1.181 19 H CB 0.192 29.941 29.762 -0.021 0.000 1.898 19 H HN 0.601 nan 8.280 nan 0.000 0.540 20 N N 1.120 119.765 118.700 -0.093 0.000 2.430 20 N HA 0.135 4.876 4.740 0.001 0.000 0.265 20 N C -0.083 175.302 175.510 -0.208 0.000 1.100 20 N CA -0.151 52.802 53.050 -0.161 0.000 0.961 20 N CB 1.523 39.978 38.487 -0.054 0.000 1.075 20 N HN 0.573 nan 8.380 nan 0.000 0.478 21 S N 1.418 116.947 115.700 -0.285 0.000 2.554 21 S HA 0.257 4.727 4.470 0.001 0.000 0.278 21 S C 0.862 175.458 174.600 -0.007 0.000 1.242 21 S CA -0.688 57.440 58.200 -0.120 0.000 1.051 21 S CB 0.451 63.585 63.200 -0.111 0.000 0.986 21 S HN 0.411 nan 8.310 nan 0.000 0.502 22 N N 2.010 120.749 118.700 0.064 0.000 2.299 22 N HA 0.013 4.753 4.740 0.001 0.000 0.187 22 N C 1.242 176.796 175.510 0.074 0.000 1.099 22 N CA 0.682 53.768 53.050 0.059 0.000 0.867 22 N CB 0.363 38.887 38.487 0.062 0.000 0.974 22 N HN 0.692 nan 8.380 nan 0.000 0.477 23 S N -1.156 114.609 115.700 0.108 0.000 2.497 23 S HA 0.109 4.579 4.470 0.001 0.000 0.221 23 S C 1.772 176.425 174.600 0.089 0.000 1.037 23 S CA 0.366 58.637 58.200 0.119 0.000 0.920 23 S CB 0.139 63.445 63.200 0.176 0.000 0.800 23 S HN -0.051 nan 8.310 nan 0.000 0.505 24 T N 1.277 115.859 114.554 0.047 0.000 3.044 24 T HA 0.224 4.574 4.350 0.001 0.000 0.255 24 T C 0.135 174.860 174.700 0.041 0.000 1.073 24 T CA 0.475 62.555 62.100 -0.033 0.000 1.125 24 T CB -0.115 68.627 68.868 -0.211 0.000 0.908 24 T HN 0.241 nan 8.240 nan 0.000 0.480 25 K N 1.034 121.454 120.400 0.033 0.000 3.500 25 K HA -0.114 4.206 4.320 0.001 0.000 0.313 25 K C -0.036 176.571 176.600 0.011 0.000 1.338 25 K CA 0.941 57.265 56.287 0.062 0.000 0.963 25 K CB -2.561 30.032 32.500 0.154 0.000 1.267 25 K HN 0.484 nan 8.250 nan 0.000 0.448 26 T N -0.849 113.656 114.554 -0.082 0.000 2.864 26 T HA 0.363 4.713 4.350 0.001 0.000 0.289 26 T C -0.338 174.249 174.700 -0.188 0.000 1.082 26 T CA -0.497 61.517 62.100 -0.145 0.000 1.009 26 T CB 2.301 71.036 68.868 -0.220 0.000 1.234 26 T HN 0.036 nan 8.240 nan 0.000 0.526 27 S N 1.276 116.874 115.700 -0.170 0.000 2.505 27 S HA 0.492 4.963 4.470 0.001 0.000 0.276 27 S C -0.448 174.029 174.600 -0.205 0.000 1.274 27 S CA -0.585 57.511 58.200 -0.175 0.000 1.053 27 S CB -0.396 62.741 63.200 -0.105 0.000 0.919 27 S HN 0.425 nan 8.310 nan 0.000 0.490 28 M N 4.292 123.739 119.600 -0.254 0.000 2.528 28 M HA 0.458 4.938 4.480 0.001 0.000 0.321 28 M C -0.565 175.755 176.300 0.033 0.000 1.153 28 M CA -0.744 54.448 55.300 -0.180 0.000 0.951 28 M CB 1.758 34.173 32.600 -0.309 0.000 1.705 28 M HN 0.556 nan 8.290 nan 0.000 0.451 29 N N 1.408 120.132 118.700 0.040 0.000 2.430 29 N HA 0.717 5.457 4.740 0.001 0.000 0.292 29 N C -1.268 174.334 175.510 0.153 0.000 1.051 29 N CA -0.239 52.868 53.050 0.095 0.000 0.917 29 N CB 2.032 40.547 38.487 0.046 0.000 1.164 29 N HN 0.357 nan 8.380 nan 0.000 0.484 30 V N 1.424 121.435 119.914 0.162 0.000 2.851 30 V HA 0.436 4.556 4.120 0.001 0.000 0.307 30 V C -0.655 175.534 176.094 0.158 0.000 1.129 30 V CA -1.075 61.331 62.300 0.176 0.000 0.932 30 V CB 2.165 34.084 31.823 0.160 0.000 1.024 30 V HN 0.500 nan 8.190 nan 0.000 0.426 31 N N 2.941 121.767 118.700 0.209 0.000 2.370 31 N HA 0.767 5.508 4.740 0.001 0.000 0.303 31 N C -1.027 174.651 175.510 0.281 0.000 1.103 31 N CA -0.427 52.767 53.050 0.241 0.000 0.848 31 N CB 2.671 41.298 38.487 0.234 0.000 1.235 31 N HN 0.921 nan 8.380 nan 0.000 0.496 32 I N 0.820 121.534 120.570 0.239 0.000 2.656 32 I HA 0.366 4.537 4.170 0.001 0.000 0.292 32 I C -1.762 174.472 176.117 0.195 0.000 1.144 32 I CA -0.955 60.432 61.300 0.145 0.000 1.038 32 I CB 1.771 39.782 38.000 0.017 0.000 1.244 32 I HN 0.454 nan 8.210 nan 0.000 0.420 33 Y N 7.754 128.106 120.300 0.087 0.000 2.342 33 Y HA 0.575 5.125 4.550 0.001 0.000 0.338 33 Y C -1.454 174.448 175.900 0.002 0.000 0.965 33 Y CA -0.750 57.415 58.100 0.109 0.000 1.159 33 Y CB 1.122 39.702 38.460 0.201 0.000 1.157 33 Y HN 0.422 nan 8.280 nan 0.000 0.486 34 L N 9.782 130.524 121.223 -0.801 0.000 2.264 34 L HA 0.428 4.769 4.340 0.001 0.000 0.289 34 L C -2.001 174.374 176.870 -0.826 0.000 1.044 34 L CA -2.037 52.378 54.840 -0.709 0.000 0.807 34 L CB 1.168 42.848 42.059 -0.632 0.000 1.192 34 L HN 0.527 nan 8.230 nan 0.000 0.425 35 P HA 0.024 nan 4.420 nan 0.000 0.275 35 P C -0.125 177.283 177.300 0.179 0.000 1.270 35 P CA -0.452 62.623 63.100 -0.043 0.000 0.791 35 P CB 0.633 32.406 31.700 0.122 0.000 1.089 36 K N -0.349 120.195 120.400 0.240 0.000 2.365 36 K HA -0.107 4.213 4.320 0.001 0.000 0.199 36 K C 1.618 178.289 176.600 0.118 0.000 1.045 36 K CA 1.073 57.468 56.287 0.180 0.000 0.962 36 K CB -0.669 31.852 32.500 0.034 0.000 0.759 36 K HN 0.423 nan 8.250 nan 0.000 0.469 37 H N -0.586 118.566 119.070 0.137 0.000 2.457 37 H HA -0.078 4.479 4.556 0.001 0.000 0.294 37 H C 0.290 175.643 175.328 0.042 0.000 1.064 37 H CA 0.687 56.833 56.048 0.164 0.000 1.330 37 H CB -0.175 29.664 29.762 0.128 0.000 1.395 37 H HN 0.172 nan 8.280 nan 0.000 0.541 38 Y N 0.488 120.735 120.300 -0.087 0.000 2.299 38 Y HA 0.021 4.571 4.550 0.001 0.000 0.335 38 Y C 0.389 176.137 175.900 -0.252 0.000 1.287 38 Y CA -0.493 57.359 58.100 -0.412 0.000 1.424 38 Y CB 0.241 38.280 38.460 -0.703 0.000 1.326 38 Y HN 0.123 nan 8.280 nan 0.000 0.567 39 Y N -0.314 119.886 120.300 -0.166 0.000 4.851 39 Y HA -0.408 4.142 4.550 0.001 0.000 0.235 39 Y C 1.194 177.096 175.900 0.004 0.000 0.998 39 Y CA 0.112 58.187 58.100 -0.041 0.000 1.980 39 Y CB -2.066 36.434 38.460 0.067 0.000 1.561 39 Y HN 0.618 nan 8.280 nan 0.000 0.585 40 A N -0.123 122.780 122.820 0.138 0.000 3.488 40 A HA 0.190 4.511 4.320 0.001 0.000 0.147 40 A C 1.770 179.424 177.584 0.116 0.000 1.216 40 A CA 2.072 54.212 52.037 0.172 0.000 0.998 40 A CB -0.198 19.020 19.000 0.364 0.000 1.066 40 A HN 0.359 nan 8.150 nan 0.000 0.548 41 Q N -3.173 116.697 119.800 0.117 0.000 2.201 41 Q HA 0.102 4.442 4.340 0.001 0.000 0.200 41 Q C 0.233 176.244 176.000 0.019 0.000 0.710 41 Q CA 0.683 56.514 55.803 0.046 0.000 0.865 41 Q CB 0.212 28.953 28.738 0.004 0.000 1.271 41 Q HN 0.709 nan 8.270 nan 0.000 0.435 42 D N -0.368 119.987 120.400 -0.075 0.000 2.231 42 D HA 0.208 4.848 4.640 0.001 0.000 0.287 42 D C -0.136 176.151 176.300 -0.022 0.000 1.160 42 D CA 0.264 54.170 54.000 -0.158 0.000 1.089 42 D CB 0.119 40.703 40.800 -0.360 0.000 1.158 42 D HN 0.067 nan 8.370 nan 0.000 0.494 43 F N -1.467 118.467 119.950 -0.027 0.000 2.916 43 F HA -0.090 4.438 4.527 0.001 0.000 0.333 43 F C -2.088 173.693 175.800 -0.030 0.000 0.931 43 F CA -0.380 57.602 58.000 -0.030 0.000 1.314 43 F CB -1.935 37.037 39.000 -0.047 0.000 1.438 43 F HN 0.148 nan 8.300 nan 0.000 0.627 44 P HA -0.024 nan 4.420 nan 0.000 0.236 44 P C 1.862 179.202 177.300 0.068 0.000 1.177 44 P CA 0.440 63.573 63.100 0.055 0.000 0.773 44 P CB 0.149 31.858 31.700 0.014 0.000 0.878 45 R N 0.553 121.113 120.500 0.101 0.000 2.094 45 R HA -0.124 4.216 4.340 0.001 0.000 0.239 45 R C 0.376 176.735 176.300 0.098 0.000 1.137 45 R CA 1.916 58.080 56.100 0.107 0.000 0.943 45 R CB -0.800 29.607 30.300 0.178 0.000 0.850 45 R HN 0.276 nan 8.270 nan 0.000 0.433 46 N N -2.451 116.328 118.700 0.131 0.000 6.966 46 N HA -0.188 4.553 4.740 0.001 0.000 0.424 46 N C -1.372 174.131 175.510 -0.012 0.000 0.938 46 N CA 0.383 53.463 53.050 0.050 0.000 1.144 46 N CB -0.682 37.821 38.487 0.027 0.000 0.869 46 N HN 0.186 nan 8.380 nan 0.000 0.196 47 K N 1.362 121.739 120.400 -0.039 0.000 1.925 47 K HA 0.101 4.422 4.320 0.001 0.000 0.216 47 K C -0.148 176.400 176.600 -0.087 0.000 1.159 47 K CA 0.810 57.052 56.287 -0.075 0.000 1.219 47 K CB 0.136 32.610 32.500 -0.043 0.000 1.143 47 K HN 0.280 nan 8.250 nan 0.000 0.258 48 R N 2.681 123.112 120.500 -0.115 0.000 2.522 48 R HA 0.280 4.621 4.340 0.001 0.000 0.314 48 R C -0.988 175.239 176.300 -0.120 0.000 1.178 48 R CA -0.406 55.635 56.100 -0.098 0.000 1.294 48 R CB 0.240 30.520 30.300 -0.034 0.000 1.345 48 R HN 0.576 nan 8.270 nan 0.000 0.710 49 I N 3.208 123.660 120.570 -0.198 0.000 2.301 49 I HA 0.228 4.398 4.170 0.001 0.000 0.292 49 I C -1.891 174.107 176.117 -0.200 0.000 1.046 49 I CA -1.799 59.386 61.300 -0.191 0.000 1.282 49 I CB 1.323 39.178 38.000 -0.241 0.000 1.409 49 I HN -0.179 nan 8.210 nan 0.000 0.484 50 P HA 0.069 nan 4.420 nan 0.000 0.271 50 P C -0.707 176.503 177.300 -0.149 0.000 1.238 50 P CA 0.004 63.041 63.100 -0.105 0.000 0.794 50 P CB 0.497 32.179 31.700 -0.030 0.000 0.959 51 T N 0.084 114.532 114.554 -0.175 0.000 2.886 51 T HA 0.432 4.782 4.350 0.001 0.000 0.292 51 T C -0.804 173.742 174.700 -0.257 0.000 1.012 51 T CA -0.449 61.502 62.100 -0.247 0.000 0.982 51 T CB 1.091 69.778 68.868 -0.302 0.000 1.018 51 T HN -0.013 nan 8.240 nan 0.000 0.451 52 V N 3.455 123.117 119.914 -0.420 0.000 2.417 52 V HA 0.532 4.652 4.120 0.001 0.000 0.291 52 V C -1.016 174.747 176.094 -0.551 0.000 1.024 52 V CA -0.774 61.230 62.300 -0.493 0.000 0.861 52 V CB 1.061 32.429 31.823 -0.757 0.000 0.985 52 V HN 0.801 nan 8.190 nan 0.000 0.436 53 F N 4.500 124.261 119.950 -0.315 0.000 2.404 53 F HA 0.448 4.975 4.527 0.001 0.000 0.354 53 F C -0.321 175.296 175.800 -0.305 0.000 1.122 53 F CA -0.453 57.382 58.000 -0.276 0.000 1.080 53 F CB 1.113 40.004 39.000 -0.181 0.000 1.131 53 F HN 0.489 nan 8.300 nan 0.000 0.471 54 Y N 5.401 125.500 120.300 -0.334 0.000 2.356 54 Y HA 0.590 5.140 4.550 0.001 0.000 0.334 54 Y C -1.102 174.781 175.900 -0.028 0.000 0.958 54 Y CA -0.951 57.005 58.100 -0.240 0.000 1.196 54 Y CB 0.661 38.865 38.460 -0.426 0.000 1.137 54 Y HN 0.388 nan 8.280 nan 0.000 0.485 55 L N 5.698 126.785 121.223 -0.226 0.000 2.292 55 L HA 0.473 4.813 4.340 0.001 0.000 0.284 55 L C 0.315 177.170 176.870 -0.025 0.000 1.065 55 L CA -0.508 54.270 54.840 -0.103 0.000 0.806 55 L CB 1.283 43.051 42.059 -0.483 0.000 1.175 55 L HN 0.593 nan 8.230 nan 0.000 0.431 56 S N 0.796 116.662 115.700 0.277 0.000 2.686 56 S HA 0.592 5.062 4.470 0.001 0.000 0.270 56 S C 0.444 175.217 174.600 0.288 0.000 1.194 56 S CA -0.363 58.045 58.200 0.346 0.000 0.990 56 S CB 1.635 65.060 63.200 0.374 0.000 1.029 56 S HN 0.775 nan 8.310 nan 0.000 0.560 57 G N -0.355 108.628 108.800 0.305 0.000 2.532 57 G HA2 0.539 4.499 3.960 0.001 0.000 0.291 57 G HA3 0.539 4.499 3.960 0.001 0.000 0.291 57 G C -0.498 174.415 174.900 0.021 0.000 1.349 57 G CA -0.977 44.213 45.100 0.151 0.000 1.038 57 G HN 0.612 nan 8.290 nan 0.000 0.518 58 L N 0.098 121.250 121.223 -0.118 0.000 2.593 58 L HA 0.008 4.348 4.340 0.001 0.000 0.287 58 L C 1.577 178.389 176.870 -0.097 0.000 1.243 58 L CA 1.303 56.038 54.840 -0.176 0.000 0.890 58 L CB 0.208 42.081 42.059 -0.309 0.000 1.134 58 L HN 0.915 nan 8.230 nan 0.000 0.502 59 T N -0.332 114.184 114.554 -0.063 0.000 9.815 59 T HA -0.235 4.115 4.350 0.001 0.000 0.346 59 T C 0.635 175.315 174.700 -0.034 0.000 1.898 59 T CA 1.044 63.113 62.100 -0.052 0.000 3.039 59 T CB -1.203 67.591 68.868 -0.124 0.000 2.233 59 T HN 0.674 nan 8.240 nan 0.000 0.906 60 C N 2.790 122.087 119.300 -0.004 0.000 2.727 60 C HA 0.529 4.989 4.460 0.001 0.000 0.401 60 C C 1.368 176.361 174.990 0.005 0.000 1.294 60 C CA -0.081 58.945 59.018 0.014 0.000 2.134 60 C CB 0.289 28.083 27.740 0.091 0.000 2.724 60 C HN 0.614 nan 8.230 nan 0.000 0.677 61 T N 2.126 116.671 114.554 -0.016 0.000 2.930 61 T HA 0.325 4.675 4.350 0.001 0.000 0.290 61 T C -1.831 172.862 174.700 -0.011 0.000 1.052 61 T CA -0.610 61.480 62.100 -0.017 0.000 1.017 61 T CB 1.798 70.638 68.868 -0.047 0.000 1.137 61 T HN 0.361 nan 8.240 nan 0.000 0.511 62 P HA -0.079 nan 4.420 nan 0.000 0.221 62 P C 0.880 178.085 177.300 -0.158 0.000 1.145 62 P CA 0.971 64.094 63.100 0.038 0.000 0.795 62 P CB 0.191 31.957 31.700 0.110 0.000 0.775 63 D N -1.462 118.834 120.400 -0.173 0.000 2.224 63 D HA -0.096 4.545 4.640 0.001 0.000 0.205 63 D C 1.594 177.657 176.300 -0.394 0.000 0.965 63 D CA 0.661 54.493 54.000 -0.281 0.000 0.852 63 D CB -0.432 40.245 40.800 -0.205 0.000 0.947 63 D HN 0.243 nan 8.370 nan 0.000 0.494 64 N N 1.418 119.905 118.700 -0.356 0.000 2.025 64 N HA -0.165 4.576 4.740 0.001 0.000 0.194 64 N C 1.903 176.933 175.510 -0.801 0.000 1.044 64 N CA 1.498 54.254 53.050 -0.490 0.000 0.851 64 N CB -0.168 38.101 38.487 -0.363 0.000 1.036 64 N HN 0.111 nan 8.380 nan 0.000 0.422 65 A N 0.710 123.075 122.820 -0.759 0.000 1.968 65 A HA 0.006 4.326 4.320 0.001 0.000 0.217 65 A C 2.486 179.501 177.584 -0.949 0.000 1.169 65 A CA 1.129 52.655 52.037 -0.853 0.000 0.638 65 A CB -0.448 18.334 19.000 -0.364 0.000 0.812 65 A HN 0.232 nan 8.150 nan 0.000 0.446 66 S N -0.048 114.954 115.700 -1.163 0.000 2.383 66 S HA -0.193 4.278 4.470 0.001 0.000 0.229 66 S C 1.733 175.923 174.600 -0.682 0.000 1.030 66 S CA 1.843 59.368 58.200 -1.124 0.000 1.002 66 S CB -0.213 62.491 63.200 -0.826 0.000 0.829 66 S HN 0.748 nan 8.310 nan 0.000 0.467 67 E N 0.112 119.919 120.200 -0.654 0.000 2.276 67 E HA 0.098 4.448 4.350 0.001 0.000 0.193 67 E C 1.507 177.659 176.600 -0.748 0.000 0.983 67 E CA 0.500 56.561 56.400 -0.566 0.000 0.861 67 E CB 0.222 29.649 29.700 -0.454 0.000 0.817 67 E HN 0.349 nan 8.360 nan 0.000 0.485 68 K N -0.615 119.223 120.400 -0.937 0.000 2.402 68 K HA 0.292 4.612 4.320 0.001 0.000 0.204 68 K C 1.271 177.124 176.600 -1.244 0.000 1.056 68 K CA 0.287 55.907 56.287 -1.111 0.000 1.069 68 K CB 1.305 33.320 32.500 -0.808 0.000 0.888 68 K HN -0.053 nan 8.250 nan 0.000 0.546 69 A N 0.705 122.936 122.820 -0.981 0.000 2.063 69 A HA 0.152 4.472 4.320 0.001 0.000 0.211 69 A C 0.231 177.513 177.584 -0.504 0.000 1.177 69 A CA 0.151 51.863 52.037 -0.542 0.000 0.759 69 A CB -0.375 18.524 19.000 -0.168 0.000 0.857 69 A HN 0.318 nan 8.150 nan 0.000 0.468 70 F N -3.630 116.221 119.950 -0.165 0.000 3.091 70 F HA -0.269 4.258 4.527 0.001 0.000 0.288 70 F C 0.628 176.401 175.800 -0.045 0.000 0.907 70 F CA 0.337 58.259 58.000 -0.130 0.000 1.028 70 F CB -2.654 36.237 39.000 -0.181 0.000 1.022 70 F HN 0.491 nan 8.300 nan 0.000 0.665 71 W N -0.173 121.183 121.300 0.094 0.000 2.392 71 W HA -0.144 4.516 4.660 0.001 0.000 0.279 71 W C 2.298 178.884 176.519 0.112 0.000 1.225 71 W CA 1.502 58.962 57.345 0.192 0.000 1.233 71 W CB -0.330 29.289 29.460 0.265 0.000 1.122 71 W HN 0.194 nan 8.180 nan 0.000 0.561 72 Q N -0.506 119.354 119.800 0.101 0.000 2.082 72 Q HA -0.280 4.060 4.340 0.001 0.000 0.211 72 Q C 1.900 177.865 176.000 -0.057 0.000 1.002 72 Q CA 2.265 57.833 55.803 -0.392 0.000 0.868 72 Q CB -1.453 26.897 28.738 -0.648 0.000 0.931 72 Q HN 0.323 nan 8.270 nan 0.000 0.414 73 F N 1.149 121.063 119.950 -0.061 0.000 2.087 73 F HA -0.305 4.223 4.527 0.001 0.000 0.299 73 F C 2.163 177.966 175.800 0.004 0.000 1.100 73 F CA 1.844 59.830 58.000 -0.023 0.000 1.226 73 F CB -0.076 38.911 39.000 -0.021 0.000 0.983 73 F HN 0.098 nan 8.300 nan 0.000 0.479 74 Q N -0.116 119.841 119.800 0.261 0.000 2.172 74 Q HA -0.051 4.289 4.340 0.001 0.000 0.200 74 Q C 2.488 178.451 176.000 -0.063 0.000 0.964 74 Q CA 1.189 57.143 55.803 0.251 0.000 0.855 74 Q CB -1.010 28.049 28.738 0.536 0.000 0.918 74 Q HN 0.528 nan 8.270 nan 0.000 0.444 75 A N 1.551 124.238 122.820 -0.221 0.000 1.902 75 A HA -0.190 4.131 4.320 0.001 0.000 0.217 75 A C 1.712 179.114 177.584 -0.304 0.000 1.181 75 A CA 1.763 53.367 52.037 -0.722 0.000 0.623 75 A CB -0.385 18.598 19.000 -0.030 0.000 0.818 75 A HN 0.177 nan 8.150 nan 0.000 0.443 76 D N -0.767 119.605 120.400 -0.046 0.000 2.178 76 D HA -0.100 4.540 4.640 0.001 0.000 0.202 76 D C 1.910 178.192 176.300 -0.030 0.000 0.974 76 D CA 1.348 55.372 54.000 0.039 0.000 0.841 76 D CB -0.128 40.654 40.800 -0.030 0.000 0.953 76 D HN 0.608 nan 8.370 nan 0.000 0.478 77 K N -0.572 119.692 120.400 -0.227 0.000 2.025 77 K HA -0.138 4.182 4.320 0.001 0.000 0.207 77 K C 1.446 177.828 176.600 -0.364 0.000 1.049 77 K CA 1.168 57.233 56.287 -0.370 0.000 0.933 77 K CB -0.054 32.115 32.500 -0.551 0.000 0.714 77 K HN 0.205 nan 8.250 nan 0.000 0.438 78 Y N -1.162 119.108 120.300 -0.049 0.000 2.481 78 Y HA 0.259 4.810 4.550 0.001 0.000 0.258 78 Y C 0.918 176.747 175.900 -0.117 0.000 1.103 78 Y CA 0.187 58.294 58.100 0.012 0.000 1.287 78 Y CB 1.378 39.957 38.460 0.199 0.000 1.108 78 Y HN 0.312 nan 8.280 nan 0.000 0.529 79 G N 0.999 109.652 108.800 -0.245 0.000 2.392 79 G HA2 -0.198 3.762 3.960 0.001 0.000 0.215 79 G HA3 -0.198 3.762 3.960 0.001 0.000 0.215 79 G C -0.540 174.213 174.900 -0.245 0.000 1.097 79 G CA -0.131 44.567 45.100 -0.670 0.000 0.840 79 G HN 0.300 nan 8.290 nan 0.000 0.492 80 F N -1.331 118.583 119.950 -0.059 0.000 2.620 80 F HA 0.952 5.479 4.527 0.001 0.000 0.320 80 F C -0.019 175.743 175.800 -0.063 0.000 1.069 80 F CA -2.033 55.925 58.000 -0.070 0.000 0.953 80 F CB 1.035 40.022 39.000 -0.023 0.000 1.322 80 F HN 0.666 nan 8.300 nan 0.000 0.479 81 A N 1.852 124.757 122.820 0.142 0.000 2.312 81 A HA 0.792 5.112 4.320 0.001 0.000 0.328 81 A C -1.211 176.389 177.584 0.027 0.000 1.158 81 A CA -0.785 51.233 52.037 -0.033 0.000 0.821 81 A CB 0.972 19.797 19.000 -0.291 0.000 1.170 81 A HN 0.996 nan 8.150 nan 0.000 0.490 82 I N 2.064 122.614 120.570 -0.033 0.000 2.499 82 I HA 0.509 4.680 4.170 0.001 0.000 0.288 82 I C -1.383 174.429 176.117 -0.508 0.000 1.048 82 I CA -0.662 60.462 61.300 -0.293 0.000 1.062 82 I CB 1.840 39.711 38.000 -0.216 0.000 1.238 82 I HN 0.371 nan 8.210 nan 0.000 0.426 83 V N 7.905 127.384 119.914 -0.727 0.000 2.435 83 V HA 0.415 4.536 4.120 0.001 0.000 0.290 83 V C -0.781 174.950 176.094 -0.604 0.000 1.030 83 V CA -0.271 61.681 62.300 -0.580 0.000 0.881 83 V CB 1.511 32.950 31.823 -0.640 0.000 0.983 83 V HN 0.464 nan 8.190 nan 0.000 0.445 84 F N 7.019 126.966 119.950 -0.005 0.000 2.366 84 F HA 0.485 5.012 4.527 0.001 0.000 0.366 84 F C -2.025 173.848 175.800 0.123 0.000 1.096 84 F CA -2.222 55.822 58.000 0.072 0.000 1.060 84 F CB 1.405 40.423 39.000 0.029 0.000 1.282 84 F HN 0.339 nan 8.300 nan 0.000 0.450 85 P HA 0.152 nan 4.420 nan 0.000 0.284 85 P C -0.568 176.896 177.300 0.274 0.000 1.292 85 P CA -0.405 62.879 63.100 0.307 0.000 0.800 85 P CB 1.419 33.329 31.700 0.351 0.000 1.188 86 D N -0.984 119.543 120.400 0.211 0.000 2.433 86 D HA 0.107 4.747 4.640 0.001 0.000 0.255 86 D C 1.030 177.386 176.300 0.093 0.000 1.226 86 D CA 0.233 54.296 54.000 0.105 0.000 1.015 86 D CB 0.788 41.588 40.800 0.000 0.000 1.091 86 D HN 0.312 nan 8.370 nan 0.000 0.527 87 T N -2.761 111.795 114.554 0.002 0.000 3.060 87 T HA 0.231 4.581 4.350 0.001 0.000 0.249 87 T C 0.670 175.238 174.700 -0.219 0.000 1.079 87 T CA 0.249 62.293 62.100 -0.092 0.000 1.013 87 T CB -0.109 68.706 68.868 -0.089 0.000 0.975 87 T HN 0.375 nan 8.240 nan 0.000 0.518 88 S N -0.605 114.966 115.700 -0.215 0.000 2.656 88 S HA 0.424 4.894 4.470 0.001 0.000 0.265 88 S C -2.831 171.541 174.600 -0.379 0.000 1.110 88 S CA -0.927 57.081 58.200 -0.320 0.000 0.821 88 S CB 0.956 64.010 63.200 -0.244 0.000 1.099 88 S HN -0.141 nan 8.310 nan 0.000 0.471 89 P HA 0.005 nan 4.420 nan 0.000 0.213 89 P C 0.120 177.217 177.300 -0.339 0.000 1.170 89 P CA 1.522 64.334 63.100 -0.480 0.000 0.902 89 P CB -0.259 31.069 31.700 -0.620 0.000 0.789 90 R N -2.586 117.749 120.500 -0.276 0.000 1.094 90 R HA 0.083 4.423 4.340 0.001 0.000 0.425 90 R C -0.300 175.893 176.300 -0.179 0.000 1.354 90 R CA 0.743 56.739 56.100 -0.174 0.000 1.170 90 R CB -1.421 28.788 30.300 -0.151 0.000 3.409 90 R HN 0.577 nan 8.270 nan 0.000 0.505 91 G N 2.035 110.761 108.800 -0.124 0.000 2.326 91 G HA2 -0.006 3.955 3.960 0.001 0.000 0.413 91 G HA3 -0.006 3.955 3.960 0.001 0.000 0.413 91 G C -0.257 174.591 174.900 -0.085 0.000 1.444 91 G CA -0.220 44.807 45.100 -0.121 0.000 1.002 91 G HN 0.510 nan 8.290 nan 0.000 0.649 92 D N 0.105 120.466 120.400 -0.065 0.000 2.178 92 D HA -0.094 4.546 4.640 0.001 0.000 0.201 92 D C 2.006 178.288 176.300 -0.030 0.000 0.980 92 D CA 1.649 55.628 54.000 -0.035 0.000 0.842 92 D CB 0.271 41.056 40.800 -0.026 0.000 0.948 92 D HN 0.747 nan 8.370 nan 0.000 0.472 93 E N 0.644 120.809 120.200 -0.058 0.000 2.465 93 E HA 0.086 4.437 4.350 0.001 0.000 0.191 93 E C 0.361 176.941 176.600 -0.033 0.000 1.053 93 E CA -0.034 56.351 56.400 -0.024 0.000 0.869 93 E CB 0.586 30.284 29.700 -0.003 0.000 0.977 93 E HN -0.037 nan 8.360 nan 0.000 0.483 94 V N 2.107 121.949 119.914 -0.119 0.000 2.546 94 V HA 0.360 4.480 4.120 0.001 0.000 0.284 94 V C 0.724 176.907 176.094 0.149 0.000 1.050 94 V CA -0.531 61.726 62.300 -0.073 0.000 0.981 94 V CB 1.222 32.938 31.823 -0.178 0.000 0.990 94 V HN 0.333 nan 8.190 nan 0.000 0.474 95 A N 4.505 127.503 122.820 0.297 0.000 2.492 95 A HA 0.384 4.704 4.320 0.001 0.000 0.236 95 A C 0.228 177.976 177.584 0.275 0.000 1.078 95 A CA 0.280 52.420 52.037 0.172 0.000 0.773 95 A CB 0.023 18.970 19.000 -0.088 0.000 1.023 95 A HN 0.834 nan 8.150 nan 0.000 0.504 96 N N -0.673 118.151 118.700 0.207 0.000 2.853 96 N HA 0.182 4.922 4.740 0.001 0.000 0.258 96 N C -1.650 174.015 175.510 0.260 0.000 1.444 96 N CA -0.620 52.561 53.050 0.218 0.000 0.837 96 N CB 1.647 40.219 38.487 0.142 0.000 1.489 96 N HN 0.751 nan 8.380 nan 0.000 0.529 97 D N 0.866 121.411 120.400 0.243 0.000 2.458 97 D HA 0.078 4.718 4.640 0.001 0.000 0.243 97 D C -1.522 174.884 176.300 0.177 0.000 1.146 97 D CA -0.783 53.404 54.000 0.312 0.000 0.877 97 D CB 1.150 42.105 40.800 0.259 0.000 1.176 97 D HN 0.275 nan 8.370 nan 0.000 0.461 98 P HA -0.030 nan 4.420 nan 0.000 0.228 98 P C 0.196 177.517 177.300 0.036 0.000 1.151 98 P CA 0.897 64.041 63.100 0.072 0.000 0.770 98 P CB 0.318 32.047 31.700 0.048 0.000 0.786 99 E N -2.213 118.003 120.200 0.028 0.000 2.562 99 E HA 0.281 4.631 4.350 0.001 0.000 0.214 99 E C 0.970 177.579 176.600 0.015 0.000 0.979 99 E CA 0.300 56.703 56.400 0.005 0.000 1.002 99 E CB 0.190 29.872 29.700 -0.029 0.000 1.048 99 E HN 0.090 nan 8.360 nan 0.000 0.488 100 G N 1.786 110.610 108.800 0.039 0.000 2.136 100 G HA2 -0.277 3.684 3.960 0.001 0.000 0.242 100 G HA3 -0.277 3.684 3.960 0.001 0.000 0.242 100 G C 0.277 175.200 174.900 0.038 0.000 0.989 100 G CA 0.341 45.471 45.100 0.051 0.000 0.682 100 G HN 0.226 nan 8.290 nan 0.000 0.522 101 S N 0.018 115.710 115.700 -0.013 0.000 2.585 101 S HA 0.396 4.866 4.470 0.001 0.000 0.273 101 S C 1.321 175.882 174.600 -0.065 0.000 1.339 101 S CA 0.281 58.393 58.200 -0.146 0.000 1.028 101 S CB 0.364 63.429 63.200 -0.225 0.000 0.906 101 S HN 0.648 nan 8.310 nan 0.000 0.528 102 W N 1.431 122.719 121.300 -0.019 0.000 3.114 102 W HA 0.145 4.805 4.660 0.000 0.000 0.279 102 W C 0.013 176.447 176.519 -0.141 0.000 1.277 102 W CA 0.278 57.583 57.345 -0.066 0.000 1.630 102 W CB -0.470 28.941 29.460 -0.082 0.000 1.087 102 W HN 0.693 nan 8.180 nan 0.000 0.637 103 D N -0.394 119.774 120.400 -0.386 0.000 2.336 103 D HA -0.030 4.610 4.640 0.001 0.000 0.228 103 D C 0.814 177.101 176.300 -0.022 0.000 1.120 103 D CA -0.198 53.565 54.000 -0.395 0.000 0.839 103 D CB -0.819 39.399 40.800 -0.970 0.000 0.932 103 D HN 0.208 nan 8.370 nan 0.000 0.509 104 F N -0.553 119.323 119.950 -0.123 0.000 2.706 104 F HA 0.328 4.855 4.527 0.001 0.000 0.370 104 F C 1.390 177.190 175.800 0.001 0.000 0.828 104 F CA 0.297 58.240 58.000 -0.095 0.000 1.028 104 F CB 0.325 39.171 39.000 -0.256 0.000 0.981 104 F HN -0.034 nan 8.300 nan 0.000 0.617 105 G N 0.834 109.574 108.800 -0.100 0.000 2.935 105 G HA2 0.199 4.160 3.960 0.001 0.000 0.157 105 G HA3 0.199 4.160 3.960 0.001 0.000 0.157 105 G C -0.415 174.529 174.900 0.073 0.000 1.712 105 G CA -0.347 44.694 45.100 -0.099 0.000 1.071 105 G HN 0.272 nan 8.290 nan 0.000 0.539 106 Q N -0.515 119.372 119.800 0.144 0.000 2.421 106 Q HA 0.393 4.734 4.340 0.001 0.000 0.255 106 Q C 1.070 177.095 176.000 0.041 0.000 1.013 106 Q CA 0.812 56.678 55.803 0.105 0.000 0.895 106 Q CB 0.806 29.578 28.738 0.055 0.000 1.271 106 Q HN 1.006 nan 8.270 nan 0.000 0.460 107 G N 0.478 109.270 108.800 -0.014 0.000 2.159 107 G HA2 -0.223 3.737 3.960 0.001 0.000 0.256 107 G HA3 -0.223 3.737 3.960 0.001 0.000 0.256 107 G C 0.214 175.082 174.900 -0.054 0.000 0.977 107 G CA 0.118 45.197 45.100 -0.034 0.000 0.652 107 G HN 0.892 nan 8.290 nan 0.000 0.531 108 A N -0.510 122.290 122.820 -0.033 0.000 3.165 108 A HA 0.724 5.044 4.320 0.001 0.000 0.212 108 A C 1.432 179.065 177.584 0.081 0.000 0.935 108 A CA 0.999 53.012 52.037 -0.039 0.000 1.100 108 A CB -0.108 18.922 19.000 0.050 0.000 1.260 108 A HN 1.538 nan 8.150 nan 0.000 0.532 109 G N -1.113 107.643 108.800 -0.073 0.000 2.625 109 G HA2 0.131 4.091 3.960 0.001 0.000 0.214 109 G HA3 0.131 4.091 3.960 0.001 0.000 0.214 109 G C 0.674 175.545 174.900 -0.048 0.000 1.132 109 G CA 0.652 45.705 45.100 -0.079 0.000 0.782 109 G HN 0.762 nan 8.290 nan 0.000 0.538 110 F N -1.788 118.035 119.950 -0.213 0.000 3.106 110 F HA -0.309 4.218 4.527 0.001 0.000 0.281 110 F C 0.546 176.485 175.800 0.232 0.000 0.869 110 F CA 0.797 58.801 58.000 0.006 0.000 1.014 110 F CB -2.320 36.743 39.000 0.105 0.000 1.131 110 F HN 0.371 nan 8.300 nan 0.000 0.546 111 Y N -2.606 117.884 120.300 0.318 0.000 3.108 111 Y HA -0.176 4.374 4.550 0.001 0.000 0.208 111 Y C 0.373 176.596 175.900 0.539 0.000 1.245 111 Y CA 0.282 58.583 58.100 0.334 0.000 1.171 111 Y CB -1.768 36.857 38.460 0.274 0.000 1.331 111 Y HN 0.179 nan 8.280 nan 0.000 0.534 112 L N 0.089 121.596 121.223 0.474 0.000 2.301 112 L HA 0.550 4.891 4.340 0.001 0.000 0.264 112 L C 0.164 177.228 176.870 0.324 0.000 1.016 112 L CA -1.002 54.143 54.840 0.508 0.000 0.821 112 L CB 1.127 43.325 42.059 0.231 0.000 1.346 112 L HN 0.038 nan 8.230 nan 0.000 0.429 113 N N 1.728 120.624 118.700 0.326 0.000 2.558 113 N HA 0.417 5.158 4.740 0.001 0.000 0.233 113 N C -0.535 175.046 175.510 0.119 0.000 1.038 113 N CA -0.253 52.942 53.050 0.241 0.000 0.934 113 N CB 1.547 40.210 38.487 0.292 0.000 1.175 113 N HN 0.666 nan 8.380 nan 0.000 0.512 114 A N 1.363 124.247 122.820 0.107 0.000 2.450 114 A HA 0.262 4.583 4.320 0.001 0.000 0.255 114 A C 1.269 178.951 177.584 0.163 0.000 1.096 114 A CA -0.089 52.035 52.037 0.145 0.000 0.778 114 A CB 0.152 19.271 19.000 0.198 0.000 1.031 114 A HN 0.631 nan 8.150 nan 0.000 0.494 115 T N -0.047 114.598 114.554 0.152 0.000 3.023 115 T HA 0.055 4.405 4.350 0.001 0.000 0.249 115 T C 0.482 175.267 174.700 0.141 0.000 1.050 115 T CA -0.028 62.148 62.100 0.126 0.000 1.088 115 T CB -0.042 68.882 68.868 0.093 0.000 0.946 115 T HN 0.631 nan 8.240 nan 0.000 0.480 116 Q N 2.365 122.281 119.800 0.194 0.000 2.255 116 Q HA 0.162 4.503 4.340 0.001 0.000 0.280 116 Q C 0.967 177.078 176.000 0.185 0.000 1.068 116 Q CA -0.033 55.891 55.803 0.202 0.000 0.911 116 Q CB 0.715 29.626 28.738 0.289 0.000 1.157 116 Q HN 0.342 nan 8.270 nan 0.000 0.380 117 E N 3.117 123.371 120.200 0.091 0.000 2.208 117 E HA -0.197 4.154 4.350 0.001 0.000 0.202 117 E C -0.801 175.775 176.600 -0.039 0.000 1.014 117 E CA 1.555 57.973 56.400 0.030 0.000 0.819 117 E CB -0.981 28.723 29.700 0.007 0.000 0.735 117 E HN 0.552 nan 8.360 nan 0.000 0.469 118 P HA -0.123 nan 4.420 nan 0.000 0.216 118 P C 1.108 178.191 177.300 -0.361 0.000 1.153 118 P CA 1.258 64.143 63.100 -0.359 0.000 0.848 118 P CB -0.172 31.117 31.700 -0.685 0.000 0.787 119 Y N -0.706 119.647 120.300 0.089 0.000 2.347 119 Y HA 0.209 4.759 4.550 0.001 0.000 0.294 119 Y C 2.574 178.588 175.900 0.190 0.000 1.117 119 Y CA 0.469 58.646 58.100 0.129 0.000 1.184 119 Y CB -1.415 37.053 38.460 0.014 0.000 1.047 119 Y HN -0.171 nan 8.280 nan 0.000 0.546 120 A N 0.564 123.532 122.820 0.247 0.000 2.042 120 A HA -0.270 4.050 4.320 0.001 0.000 0.222 120 A C 1.990 179.609 177.584 0.058 0.000 1.167 120 A CA 1.728 53.859 52.037 0.157 0.000 0.649 120 A CB -0.508 18.557 19.000 0.109 0.000 0.809 120 A HN 0.419 nan 8.150 nan 0.000 0.457 121 Q N -1.156 118.607 119.800 -0.060 0.000 2.364 121 Q HA -0.116 4.224 4.340 0.001 0.000 0.207 121 Q C 0.995 176.694 176.000 -0.501 0.000 0.970 121 Q CA 1.463 57.075 55.803 -0.319 0.000 0.888 121 Q CB -0.151 28.286 28.738 -0.501 0.000 0.951 121 Q HN 0.938 nan 8.270 nan 0.000 0.469 122 H N -3.020 116.136 119.070 0.143 0.000 2.998 122 H HA 0.092 4.649 4.556 0.001 0.000 0.223 122 H C 0.107 175.414 175.328 -0.035 0.000 0.906 122 H CA -0.164 55.901 56.048 0.029 0.000 1.014 122 H CB -0.086 29.650 29.762 -0.044 0.000 1.389 122 H HN 0.121 nan 8.280 nan 0.000 0.467 123 Y N 3.655 124.024 120.300 0.115 0.000 3.096 123 Y HA 0.051 4.601 4.550 0.001 0.000 0.377 123 Y C 0.572 176.461 175.900 -0.019 0.000 1.107 123 Y CA 0.201 58.289 58.100 -0.019 0.000 2.045 123 Y CB -0.140 38.242 38.460 -0.130 0.000 2.203 123 Y HN 0.014 nan 8.280 nan 0.000 0.408 124 Q N 0.857 120.718 119.800 0.102 0.000 2.923 124 Q HA 0.184 4.524 4.340 0.001 0.000 0.363 124 Q C 1.037 177.142 176.000 0.174 0.000 1.159 124 Q CA -0.043 55.854 55.803 0.156 0.000 1.073 124 Q CB 0.470 29.298 28.738 0.151 0.000 1.364 124 Q HN 0.616 nan 8.270 nan 0.000 0.466 125 M N -0.926 118.765 119.600 0.151 0.000 2.394 125 M HA -0.085 4.395 4.480 0.001 0.000 0.264 125 M C 1.488 177.973 176.300 0.309 0.000 1.073 125 M CA 0.867 56.277 55.300 0.183 0.000 1.111 125 M CB -0.492 32.139 32.600 0.051 0.000 1.401 125 M HN 0.399 nan 8.290 nan 0.000 0.448 126 Y N 1.669 122.128 120.300 0.266 0.000 2.163 126 Y HA -0.229 4.322 4.550 0.001 0.000 0.288 126 Y C 1.870 177.902 175.900 0.220 0.000 1.136 126 Y CA 1.827 60.105 58.100 0.297 0.000 1.147 126 Y CB -0.080 38.594 38.460 0.357 0.000 0.987 126 Y HN 0.205 nan 8.280 nan 0.000 0.509 127 D N -0.839 119.767 120.400 0.343 0.000 2.092 127 D HA -0.253 4.388 4.640 0.001 0.000 0.193 127 D C 1.931 178.283 176.300 0.088 0.000 0.994 127 D CA 1.770 55.898 54.000 0.214 0.000 0.828 127 D CB -0.890 40.041 40.800 0.218 0.000 0.963 127 D HN 0.464 nan 8.370 nan 0.000 0.450 128 Y N 0.723 121.040 120.300 0.028 0.000 2.114 128 Y HA -0.237 4.313 4.550 0.001 0.000 0.282 128 Y C 2.093 177.946 175.900 -0.078 0.000 1.165 128 Y CA 1.472 59.572 58.100 0.000 0.000 1.148 128 Y CB -0.326 38.144 38.460 0.017 0.000 0.972 128 Y HN -0.045 nan 8.280 nan 0.000 0.504 129 I N -1.137 119.295 120.570 -0.230 0.000 2.480 129 I HA -0.219 3.952 4.170 0.001 0.000 0.251 129 I C 1.862 177.588 176.117 -0.650 0.000 1.124 129 I CA 1.018 62.019 61.300 -0.498 0.000 1.444 129 I CB -0.305 37.400 38.000 -0.493 0.000 1.098 129 I HN 0.237 nan 8.210 nan 0.000 0.428 130 H N 0.025 118.882 119.070 -0.355 0.000 2.553 130 H HA 0.218 4.774 4.556 0.001 0.000 0.265 130 H C 1.423 176.606 175.328 -0.242 0.000 0.964 130 H CA 0.525 56.374 56.048 -0.332 0.000 1.156 130 H CB 0.492 30.000 29.762 -0.424 0.000 1.411 130 H HN 0.353 nan 8.280 nan 0.000 0.558 131 K N 0.029 120.360 120.400 -0.115 0.000 2.524 131 K HA 0.048 4.369 4.320 0.001 0.000 0.210 131 K C 1.761 178.296 176.600 -0.108 0.000 1.340 131 K CA -0.052 56.192 56.287 -0.073 0.000 0.880 131 K CB 0.975 33.478 32.500 0.004 0.000 1.616 131 K HN -0.004 nan 8.250 nan 0.000 0.457 132 E N 1.491 121.616 120.200 -0.124 0.000 2.006 132 E HA -0.170 4.180 4.350 0.001 0.000 0.192 132 E C 2.042 178.507 176.600 -0.226 0.000 0.993 132 E CA 0.889 57.215 56.400 -0.123 0.000 0.808 132 E CB 0.052 29.731 29.700 -0.034 0.000 0.764 132 E HN 0.028 nan 8.360 nan 0.000 0.449 133 L N 1.164 122.106 121.223 -0.468 0.000 2.051 133 L HA -0.149 4.192 4.340 0.001 0.000 0.214 133 L C -1.090 175.615 176.870 -0.275 0.000 1.076 133 L CA 2.054 56.610 54.840 -0.473 0.000 0.758 133 L CB -1.084 40.578 42.059 -0.663 0.000 0.890 133 L HN 0.154 nan 8.230 nan 0.000 0.433 134 P HA -0.155 nan 4.420 nan 0.000 0.215 134 P C 1.487 178.738 177.300 -0.082 0.000 1.157 134 P CA 1.281 64.325 63.100 -0.094 0.000 0.863 134 P CB -0.077 31.545 31.700 -0.129 0.000 0.787 135 Q N -1.058 118.694 119.800 -0.080 0.000 2.119 135 Q HA -0.084 4.257 4.340 0.001 0.000 0.201 135 Q C 2.097 178.061 176.000 -0.060 0.000 0.972 135 Q CA 1.611 57.391 55.803 -0.038 0.000 0.847 135 Q CB -1.563 27.159 28.738 -0.027 0.000 0.903 135 Q HN 0.268 nan 8.270 nan 0.000 0.433 136 T N 1.843 116.330 114.554 -0.112 0.000 2.788 136 T HA -0.060 4.290 4.350 0.001 0.000 0.268 136 T C 2.055 176.657 174.700 -0.163 0.000 1.044 136 T CA 0.763 62.786 62.100 -0.128 0.000 1.139 136 T CB -0.113 68.638 68.868 -0.195 0.000 0.867 136 T HN 0.146 nan 8.240 nan 0.000 0.454 137 L N 0.901 121.963 121.223 -0.267 0.000 2.072 137 L HA -0.038 4.302 4.340 0.001 0.000 0.205 137 L C 2.714 179.482 176.870 -0.171 0.000 1.079 137 L CA 1.219 55.840 54.840 -0.366 0.000 0.752 137 L CB -0.469 41.020 42.059 -0.951 0.000 0.906 137 L HN 0.291 nan 8.230 nan 0.000 0.436 138 D N -0.368 119.975 120.400 -0.095 0.000 2.144 138 D HA -0.235 4.405 4.640 0.001 0.000 0.199 138 D C 2.188 178.599 176.300 0.185 0.000 0.984 138 D CA 1.655 55.820 54.000 0.275 0.000 0.834 138 D CB 0.267 41.228 40.800 0.269 0.000 0.955 138 D HN 0.243 nan 8.370 nan 0.000 0.465 139 S N -1.244 114.504 115.700 0.080 0.000 2.481 139 S HA -0.182 4.288 4.470 0.001 0.000 0.231 139 S C 1.889 176.503 174.600 0.023 0.000 0.996 139 S CA 1.061 59.290 58.200 0.048 0.000 0.942 139 S CB -0.376 62.839 63.200 0.025 0.000 0.768 139 S HN 0.429 nan 8.310 nan 0.000 0.520 140 H N -0.606 118.405 119.070 -0.099 0.000 2.465 140 H HA 0.306 4.862 4.556 0.001 0.000 0.289 140 H C 1.120 176.221 175.328 -0.377 0.000 1.022 140 H CA 1.442 57.322 56.048 -0.279 0.000 1.340 140 H CB -0.121 29.372 29.762 -0.447 0.000 1.437 140 H HN 0.503 nan 8.280 nan 0.000 0.539 141 F N -0.293 119.661 119.950 0.006 0.000 2.315 141 F HA 0.158 4.686 4.527 0.001 0.000 0.284 141 F C 1.179 177.009 175.800 0.049 0.000 1.049 141 F CA -0.153 57.870 58.000 0.038 0.000 1.323 141 F CB -0.064 39.069 39.000 0.221 0.000 1.113 141 F HN 0.015 nan 8.300 nan 0.000 0.544 149 L N 1.360 122.474 121.223 -0.182 0.000 2.354 149 L HA 0.454 4.795 4.340 0.001 0.000 0.269 149 L C -1.223 175.397 176.870 -0.418 0.000 1.005 149 L CA -0.875 53.718 54.840 -0.411 0.000 0.819 149 L CB 1.838 43.490 42.059 -0.678 0.000 1.311 149 L HN -0.077 nan 8.230 nan 0.000 0.423 150 D N 0.881 120.981 120.400 -0.499 0.000 2.461 150 D HA 0.316 4.957 4.640 0.001 0.000 0.240 150 D C -0.283 175.811 176.300 -0.343 0.000 1.094 150 D CA -0.185 53.635 54.000 -0.300 0.000 0.868 150 D CB 0.738 41.440 40.800 -0.163 0.000 1.062 150 D HN 0.273 nan 8.370 nan 0.000 0.530 151 F N 2.337 122.305 119.950 0.029 0.000 2.695 151 F HA 0.279 4.807 4.527 0.001 0.000 0.303 151 F C 1.455 177.322 175.800 0.112 0.000 1.091 151 F CA -0.083 57.989 58.000 0.120 0.000 1.300 151 F CB 0.573 39.661 39.000 0.146 0.000 1.071 151 F HN 0.266 nan 8.300 nan 0.000 0.578 152 L N -1.865 119.459 121.223 0.168 0.000 2.902 152 L HA 0.193 4.533 4.340 0.001 0.000 0.254 152 L C 1.184 178.040 176.870 -0.023 0.000 1.115 152 L CA 0.126 54.998 54.840 0.053 0.000 0.947 152 L CB 0.194 42.280 42.059 0.045 0.000 1.369 152 L HN -0.116 nan 8.230 nan 0.000 0.538 153 D N 0.869 121.260 120.400 -0.015 0.000 2.458 153 D HA -0.018 4.622 4.640 0.001 0.000 0.252 153 D C 0.577 176.853 176.300 -0.040 0.000 1.221 153 D CA 0.606 54.583 54.000 -0.039 0.000 0.985 153 D CB 0.242 41.024 40.800 -0.031 0.000 1.050 153 D HN 0.126 nan 8.370 nan 0.000 0.411 154 N N 1.244 119.929 118.700 -0.026 0.000 2.589 154 N HA 0.210 4.950 4.740 0.001 0.000 0.232 154 N C -0.678 174.837 175.510 0.008 0.000 1.015 154 N CA -0.406 52.637 53.050 -0.011 0.000 0.931 154 N CB 1.229 39.707 38.487 -0.015 0.000 1.150 154 N HN 0.097 nan 8.380 nan 0.000 0.512 155 V N -0.875 119.075 119.914 0.060 0.000 2.914 155 V HA 0.999 5.119 4.120 0.001 0.000 0.314 155 V C -0.134 176.092 176.094 0.220 0.000 1.084 155 V CA -1.212 61.179 62.300 0.152 0.000 0.963 155 V CB 1.194 33.203 31.823 0.310 0.000 1.025 155 V HN 0.768 nan 8.190 nan 0.000 0.432 156 A N 3.391 126.282 122.820 0.119 0.000 2.356 156 A HA 0.940 5.260 4.320 0.001 0.000 0.323 156 A C -0.846 176.699 177.584 -0.065 0.000 1.119 156 A CA -0.816 51.228 52.037 0.012 0.000 0.790 156 A CB 1.548 20.381 19.000 -0.279 0.000 1.273 156 A HN 1.304 nan 8.150 nan 0.000 0.452 157 I N 0.690 121.138 120.570 -0.204 0.000 2.545 157 I HA 0.666 4.837 4.170 0.001 0.000 0.292 157 I C -0.664 175.303 176.117 -0.250 0.000 1.040 157 I CA 0.164 61.256 61.300 -0.348 0.000 1.068 157 I CB 2.196 39.712 38.000 -0.806 0.000 1.251 157 I HN 0.704 nan 8.210 nan 0.000 0.424 158 T N 4.054 118.480 114.554 -0.214 0.000 2.816 158 T HA 0.864 5.215 4.350 0.001 0.000 0.299 158 T C -0.647 173.922 174.700 -0.219 0.000 1.230 158 T CA -0.716 61.343 62.100 -0.068 0.000 1.007 158 T CB 1.954 70.926 68.868 0.174 0.000 1.289 158 T HN 0.902 nan 8.240 nan 0.000 0.508 159 G N -0.084 108.617 108.800 -0.166 0.000 2.506 159 G HA2 0.521 4.481 3.960 0.001 0.000 0.292 159 G HA3 0.521 4.481 3.960 0.001 0.000 0.292 159 G C -2.267 172.621 174.900 -0.018 0.000 1.425 159 G CA -0.704 44.164 45.100 -0.387 0.000 0.788 159 G HN 0.896 nan 8.290 nan 0.000 0.490 160 H N -0.131 118.850 119.070 -0.148 0.000 2.589 160 H HA 0.662 5.218 4.556 0.001 0.000 0.335 160 H C 0.882 176.288 175.328 0.131 0.000 1.019 160 H CA 1.113 57.208 56.048 0.079 0.000 1.213 160 H CB 1.529 31.318 29.762 0.046 0.000 1.472 160 H HN 1.179 nan 8.280 nan 0.000 0.508 161 S N 3.355 118.953 115.700 -0.170 0.000 4.157 161 S HA -0.423 4.047 4.470 0.001 0.000 0.542 161 S C 1.798 176.474 174.600 0.126 0.000 1.864 161 S CA 2.133 60.322 58.200 -0.017 0.000 4.245 161 S CB -1.443 61.709 63.200 -0.079 0.000 0.266 161 S HN 0.875 nan 8.310 nan 0.000 0.457 162 M N 1.339 120.981 119.600 0.071 0.000 2.159 162 M HA 0.034 4.514 4.480 0.001 0.000 0.263 162 M C 2.017 178.482 176.300 0.276 0.000 1.063 162 M CA 2.438 57.760 55.300 0.036 0.000 1.110 162 M CB -0.924 31.428 32.600 -0.413 0.000 1.374 162 M HN 0.652 nan 8.290 nan 0.000 0.411 163 G N -0.872 108.057 108.800 0.214 0.000 2.422 163 G HA2 -0.114 3.846 3.960 0.001 0.000 0.218 163 G HA3 -0.114 3.846 3.960 0.001 0.000 0.218 163 G C 1.368 176.256 174.900 -0.019 0.000 1.140 163 G CA 0.745 45.926 45.100 0.134 0.000 0.775 163 G HN 0.613 nan 8.290 nan 0.000 0.545 164 G N -0.051 108.790 108.800 0.070 0.000 2.403 164 G HA2 -0.201 3.759 3.960 0.001 0.000 0.216 164 G HA3 -0.201 3.759 3.960 0.001 0.000 0.216 164 G C 1.596 176.545 174.900 0.082 0.000 1.154 164 G CA 1.055 46.196 45.100 0.068 0.000 0.784 164 G HN 0.464 nan 8.290 nan 0.000 0.538 165 Y N 1.931 122.280 120.300 0.080 0.000 2.181 165 Y HA 0.017 4.568 4.550 0.001 0.000 0.288 165 Y C 2.600 178.575 175.900 0.125 0.000 1.146 165 Y CA 1.476 59.656 58.100 0.132 0.000 1.164 165 Y CB -0.584 38.003 38.460 0.212 0.000 0.982 165 Y HN 0.072 nan 8.280 nan 0.000 0.515 166 G N -0.010 108.641 108.800 -0.247 0.000 2.443 166 G HA2 -0.155 3.806 3.960 0.001 0.000 0.219 166 G HA3 -0.155 3.806 3.960 0.001 0.000 0.219 166 G C 1.706 176.376 174.900 -0.384 0.000 1.131 166 G CA 0.835 45.669 45.100 -0.443 0.000 0.775 166 G HN 0.654 nan 8.290 nan 0.000 0.547 167 A N 1.139 123.779 122.820 -0.300 0.000 1.840 167 A HA 0.133 4.453 4.320 0.001 0.000 0.214 167 A C 2.306 179.793 177.584 -0.161 0.000 1.198 167 A CA 1.091 52.978 52.037 -0.249 0.000 0.608 167 A CB -0.395 18.492 19.000 -0.189 0.000 0.839 167 A HN 0.301 nan 8.150 nan 0.000 0.443 168 I N -0.674 119.831 120.570 -0.110 0.000 2.530 168 I HA -0.302 3.868 4.170 0.001 0.000 0.257 168 I C 2.516 178.607 176.117 -0.044 0.000 1.179 168 I CA 0.808 62.086 61.300 -0.037 0.000 1.440 168 I CB -0.436 37.553 38.000 -0.017 0.000 1.087 168 I HN 0.470 nan 8.210 nan 0.000 0.440 169 C N 0.831 120.040 119.300 -0.153 0.000 2.500 169 C HA 0.014 4.475 4.460 0.001 0.000 0.279 169 C C 2.976 177.932 174.990 -0.056 0.000 1.288 169 C CA 1.168 60.104 59.018 -0.138 0.000 1.710 169 C CB -1.293 26.255 27.740 -0.320 0.000 2.052 169 C HN 0.631 nan 8.230 nan 0.000 0.488 170 G N -1.762 106.990 108.800 -0.079 0.000 2.421 170 G HA2 -0.205 3.755 3.960 0.001 0.000 0.217 170 G HA3 -0.205 3.755 3.960 0.001 0.000 0.217 170 G C 1.386 176.271 174.900 -0.026 0.000 1.143 170 G CA 0.937 45.892 45.100 -0.241 0.000 0.784 170 G HN 0.616 nan 8.290 nan 0.000 0.541 171 Y N 1.078 121.323 120.300 -0.093 0.000 2.133 171 Y HA 0.056 4.606 4.550 0.001 0.000 0.287 171 Y C 2.470 178.406 175.900 0.060 0.000 1.134 171 Y CA 1.208 59.345 58.100 0.061 0.000 1.133 171 Y CB -0.354 38.101 38.460 -0.007 0.000 0.987 171 Y HN 0.086 nan 8.280 nan 0.000 0.502 172 L N 0.181 121.313 121.223 -0.153 0.000 2.141 172 L HA -0.188 4.152 4.340 0.001 0.000 0.209 172 L C 2.281 179.068 176.870 -0.139 0.000 1.094 172 L CA 1.450 56.118 54.840 -0.288 0.000 0.763 172 L CB -0.407 41.496 42.059 -0.260 0.000 0.908 172 L HN 0.138 nan 8.230 nan 0.000 0.437 173 K N -0.435 119.917 120.400 -0.081 0.000 2.366 173 K HA 0.024 4.344 4.320 0.001 0.000 0.198 173 K C 1.376 177.959 176.600 -0.029 0.000 1.044 173 K CA 0.821 57.075 56.287 -0.055 0.000 0.973 173 K CB 0.115 32.581 32.500 -0.058 0.000 0.767 173 K HN 0.321 nan 8.250 nan 0.000 0.475 174 G N -0.448 108.338 108.800 -0.024 0.000 3.993 174 G HA2 -0.059 3.901 3.960 0.001 0.000 0.294 174 G HA3 -0.059 3.901 3.960 0.001 0.000 0.294 174 G C 0.412 175.304 174.900 -0.014 0.000 1.043 174 G CA -0.312 44.772 45.100 -0.028 0.000 0.839 174 G HN 0.118 nan 8.290 nan 0.000 0.516 175 Y N 2.508 122.706 120.300 -0.170 0.000 2.163 175 Y HA -0.156 4.395 4.550 0.001 0.000 0.288 175 Y C 2.803 178.645 175.900 -0.097 0.000 1.136 175 Y CA 1.951 59.939 58.100 -0.187 0.000 1.147 175 Y CB -0.114 38.234 38.460 -0.187 0.000 0.987 175 Y HN 0.291 nan 8.280 nan 0.000 0.509 176 S N -1.287 114.382 115.700 -0.051 0.000 2.528 176 S HA -0.042 4.429 4.470 0.001 0.000 0.244 176 S C 1.771 176.280 174.600 -0.151 0.000 0.982 176 S CA 0.940 59.064 58.200 -0.127 0.000 0.953 176 S CB -0.731 62.453 63.200 -0.028 0.000 0.754 176 S HN 0.519 nan 8.310 nan 0.000 0.529 177 G N 0.195 108.911 108.800 -0.140 0.000 3.274 177 G HA2 0.335 4.295 3.960 0.001 0.000 0.250 177 G HA3 0.335 4.295 3.960 0.001 0.000 0.250 177 G C 0.091 174.906 174.900 -0.142 0.000 1.024 177 G CA -0.690 44.335 45.100 -0.125 0.000 0.840 177 G HN 0.387 nan 8.290 nan 0.000 0.522 178 K N -0.275 120.017 120.400 -0.180 0.000 3.096 178 K HA -0.249 4.072 4.320 0.001 0.000 0.266 178 K C 1.678 178.221 176.600 -0.096 0.000 1.043 178 K CA 0.448 56.652 56.287 -0.139 0.000 0.758 178 K CB -0.556 31.861 32.500 -0.138 0.000 1.260 178 K HN 0.307 nan 8.250 nan 0.000 0.481 179 R N 0.663 121.090 120.500 -0.123 0.000 2.096 179 R HA -0.097 4.243 4.340 0.001 0.000 0.240 179 R C 0.142 176.176 176.300 -0.443 0.000 1.139 179 R CA 2.002 57.931 56.100 -0.284 0.000 0.952 179 R CB 0.028 30.147 30.300 -0.302 0.000 0.854 179 R HN 0.400 nan 8.270 nan 0.000 0.436 180 Y N -0.093 120.271 120.300 0.107 0.000 2.376 180 Y HA 0.331 4.881 4.550 0.001 0.000 0.340 180 Y C 0.692 176.740 175.900 0.247 0.000 0.965 180 Y CA -1.045 57.160 58.100 0.174 0.000 1.078 180 Y CB 2.166 40.773 38.460 0.245 0.000 1.193 180 Y HN -0.194 nan 8.280 nan 0.000 0.452 181 K N 0.716 121.277 120.400 0.269 0.000 2.366 181 K HA 0.074 4.395 4.320 0.001 0.000 0.198 181 K C 0.245 176.967 176.600 0.204 0.000 1.044 181 K CA 0.387 56.790 56.287 0.193 0.000 0.973 181 K CB 0.419 32.968 32.500 0.081 0.000 0.767 181 K HN 0.429 nan 8.250 nan 0.000 0.475 182 S N -0.548 115.280 115.700 0.213 0.000 2.541 182 S HA 0.415 4.886 4.470 0.001 0.000 0.271 182 S C -1.835 172.805 174.600 0.067 0.000 1.133 182 S CA -0.781 57.498 58.200 0.132 0.000 0.876 182 S CB 1.658 64.985 63.200 0.212 0.000 1.105 182 S HN 0.275 nan 8.310 nan 0.000 0.470 183 C N 3.940 123.230 119.300 -0.017 0.000 2.607 183 C HA 0.877 5.338 4.460 0.001 0.000 0.350 183 C C -0.589 174.441 174.990 0.065 0.000 1.101 183 C CA 0.031 58.951 59.018 -0.163 0.000 1.282 183 C CB 0.095 27.239 27.740 -0.993 0.000 1.825 183 C HN 1.042 nan 8.230 nan 0.000 0.460 184 S N 4.326 120.138 115.700 0.188 0.000 2.627 184 S HA 0.985 5.455 4.470 0.001 0.000 0.283 184 S C -0.769 173.872 174.600 0.068 0.000 1.127 184 S CA -0.059 58.189 58.200 0.080 0.000 0.863 184 S CB 1.892 65.207 63.200 0.192 0.000 1.121 184 S HN 2.227 nan 8.310 nan 0.000 0.479 185 A N 0.434 123.247 122.820 -0.013 0.000 2.594 185 A HA 0.814 5.134 4.320 0.001 0.000 0.295 185 A C -0.834 176.668 177.584 -0.136 0.000 1.071 185 A CA -0.793 51.233 52.037 -0.017 0.000 0.685 185 A CB 0.559 19.576 19.000 0.027 0.000 1.285 185 A HN 0.678 nan 8.150 nan 0.000 0.405 186 F N 1.082 121.123 119.950 0.152 0.000 2.324 186 F HA 0.482 5.009 4.527 0.001 0.000 0.260 186 F C 1.943 177.963 175.800 0.367 0.000 1.073 186 F CA 1.306 59.458 58.000 0.252 0.000 1.073 186 F CB 0.061 39.197 39.000 0.226 0.000 1.114 186 F HN 0.586 nan 8.300 nan 0.000 0.588 187 A N 1.808 124.922 122.820 0.490 0.000 3.158 187 A HA 0.380 4.701 4.320 0.001 0.000 0.319 187 A C -2.527 175.188 177.584 0.219 0.000 1.204 187 A CA -1.448 50.771 52.037 0.303 0.000 0.992 187 A CB -1.217 17.938 19.000 0.258 0.000 1.110 187 A HN -0.012 nan 8.150 nan 0.000 0.519 188 P HA 0.163 nan 4.420 nan 0.000 0.271 188 P C -0.391 177.032 177.300 0.206 0.000 1.218 188 P CA 0.169 63.385 63.100 0.192 0.000 0.780 188 P CB 1.008 32.803 31.700 0.159 0.000 0.901 189 I N 3.613 124.335 120.570 0.253 0.000 2.308 189 I HA 0.017 4.188 4.170 0.001 0.000 0.293 189 I C 1.784 178.050 176.117 0.248 0.000 1.078 189 I CA -0.171 61.263 61.300 0.223 0.000 1.292 189 I CB 1.037 39.177 38.000 0.234 0.000 1.423 189 I HN 0.154 nan 8.210 nan 0.000 0.493 190 V N 5.723 125.745 119.914 0.181 0.000 2.725 190 V HA 0.009 4.129 4.120 0.001 0.000 0.247 190 V C 0.737 176.939 176.094 0.181 0.000 1.058 190 V CA 1.251 63.661 62.300 0.183 0.000 1.080 190 V CB -0.133 31.760 31.823 0.116 0.000 0.713 190 V HN 0.819 nan 8.190 nan 0.000 0.465 191 N N 0.154 118.931 118.700 0.128 0.000 2.790 191 N HA 0.247 4.987 4.740 0.001 0.000 0.256 191 N C -1.878 173.672 175.510 0.067 0.000 1.409 191 N CA -1.794 51.329 53.050 0.122 0.000 0.799 191 N CB 1.493 40.037 38.487 0.095 0.000 1.170 191 N HN 0.127 nan 8.380 nan 0.000 0.507 192 P HA -0.026 nan 4.420 nan 0.000 0.231 192 P C 0.468 177.680 177.300 -0.147 0.000 1.158 192 P CA 0.640 63.596 63.100 -0.241 0.000 0.763 192 P CB 0.407 31.696 31.700 -0.685 0.000 0.805 193 S N -0.196 115.620 115.700 0.192 0.000 2.527 193 S HA 0.074 4.545 4.470 0.001 0.000 0.222 193 S C 1.181 175.924 174.600 0.238 0.000 0.985 193 S CA 0.358 58.782 58.200 0.373 0.000 0.921 193 S CB -0.300 63.206 63.200 0.510 0.000 0.772 193 S HN 0.297 nan 8.310 nan 0.000 0.529 194 N N 0.671 119.435 118.700 0.107 0.000 2.241 194 N HA 0.227 4.967 4.740 0.001 0.000 0.238 194 N C -0.902 174.600 175.510 -0.012 0.000 1.244 194 N CA 0.138 53.224 53.050 0.060 0.000 0.880 194 N CB 1.504 40.027 38.487 0.060 0.000 1.179 194 N HN 0.087 nan 8.380 nan 0.000 0.513 195 V N 1.577 121.458 119.914 -0.054 0.000 2.680 195 V HA 0.292 4.412 4.120 0.001 0.000 0.309 195 V C -1.501 174.520 176.094 -0.121 0.000 1.052 195 V CA -1.664 60.574 62.300 -0.104 0.000 0.908 195 V CB 2.907 34.676 31.823 -0.090 0.000 1.001 195 V HN -0.160 nan 8.190 nan 0.000 0.431 196 P HA -0.177 nan 4.420 nan 0.000 0.216 196 P C 1.186 178.463 177.300 -0.038 0.000 1.167 196 P CA 1.849 64.892 63.100 -0.094 0.000 0.914 196 P CB 0.022 31.671 31.700 -0.084 0.000 0.793 197 W N -0.629 120.648 121.300 -0.039 0.000 2.402 197 W HA 0.077 4.737 4.660 0.001 0.000 0.286 197 W C 2.536 178.712 176.519 -0.573 0.000 1.221 197 W CA 1.275 58.504 57.345 -0.195 0.000 1.257 197 W CB -2.174 27.308 29.460 0.037 0.000 1.120 197 W HN 0.020 nan 8.180 nan 0.000 0.551 198 G N 0.429 109.017 108.800 -0.353 0.000 2.414 198 G HA2 -0.249 3.711 3.960 0.001 0.000 0.215 198 G HA3 -0.249 3.711 3.960 0.001 0.000 0.215 198 G C 1.444 175.787 174.900 -0.927 0.000 1.188 198 G CA 0.858 45.442 45.100 -0.860 0.000 0.783 198 G HN 0.289 nan 8.290 nan 0.000 0.537 199 Q N 0.098 119.596 119.800 -0.504 0.000 2.135 199 Q HA -0.133 4.207 4.340 0.001 0.000 0.204 199 Q C 2.416 178.198 176.000 -0.364 0.000 0.981 199 Q CA 1.481 57.069 55.803 -0.357 0.000 0.856 199 Q CB -0.175 28.515 28.738 -0.080 0.000 0.902 199 Q HN 0.533 nan 8.270 nan 0.000 0.425 200 K N 0.734 120.912 120.400 -0.369 0.000 2.001 200 K HA -0.125 4.196 4.320 0.001 0.000 0.208 200 K C 2.124 178.408 176.600 -0.527 0.000 1.048 200 K CA 1.159 57.205 56.287 -0.402 0.000 0.932 200 K CB -0.165 32.141 32.500 -0.323 0.000 0.715 200 K HN 0.160 nan 8.250 nan 0.000 0.437 201 A N 0.603 123.066 122.820 -0.594 0.000 1.902 201 A HA -0.093 4.227 4.320 0.001 0.000 0.217 201 A C 2.044 179.439 177.584 -0.315 0.000 1.181 201 A CA 1.181 52.930 52.037 -0.481 0.000 0.623 201 A CB -0.856 17.594 19.000 -0.916 0.000 0.818 201 A HN 0.421 nan 8.150 nan 0.000 0.443 202 F N 0.106 119.690 119.950 -0.610 0.000 2.069 202 F HA -0.227 4.300 4.527 0.001 0.000 0.298 202 F C 2.539 178.088 175.800 -0.417 0.000 1.113 202 F CA 1.465 59.005 58.000 -0.766 0.000 1.214 202 F CB -0.136 37.828 39.000 -1.727 0.000 0.978 202 F HN 0.177 nan 8.300 nan 0.000 0.474 203 K N 0.120 120.457 120.400 -0.104 0.000 2.032 203 K HA -0.142 4.178 4.320 0.001 0.000 0.209 203 K C 2.277 178.821 176.600 -0.094 0.000 1.048 203 K CA 1.292 57.607 56.287 0.046 0.000 0.927 203 K CB -0.761 31.738 32.500 -0.002 0.000 0.712 203 K HN 0.313 nan 8.250 nan 0.000 0.441 204 G N 0.074 108.676 108.800 -0.329 0.000 2.404 204 G HA2 -0.216 3.744 3.960 0.001 0.000 0.215 204 G HA3 -0.216 3.744 3.960 0.001 0.000 0.215 204 G C 1.262 176.005 174.900 -0.262 0.000 1.174 204 G CA 0.677 45.515 45.100 -0.437 0.000 0.780 204 G HN 0.298 nan 8.290 nan 0.000 0.537 205 Y N 0.070 120.340 120.300 -0.050 0.000 2.365 205 Y HA 0.343 4.893 4.550 0.001 0.000 0.293 205 Y C 1.307 177.210 175.900 0.005 0.000 1.119 205 Y CA -0.396 57.660 58.100 -0.074 0.000 1.203 205 Y CB 0.116 38.522 38.460 -0.091 0.000 1.026 205 Y HN -0.004 nan 8.280 nan 0.000 0.549 206 L N -1.737 119.571 121.223 0.141 0.000 2.299 206 L HA 0.593 4.934 4.340 0.001 0.000 0.268 206 L C 1.030 178.001 176.870 0.168 0.000 1.012 206 L CA -1.063 53.850 54.840 0.121 0.000 0.816 206 L CB 0.414 42.502 42.059 0.049 0.000 1.355 206 L HN -0.044 nan 8.230 nan 0.000 0.457 207 G N -0.903 107.992 108.800 0.160 0.000 2.447 207 G HA2 0.327 4.288 3.960 0.001 0.000 0.269 207 G HA3 0.327 4.288 3.960 0.001 0.000 0.269 207 G C -0.442 174.553 174.900 0.158 0.000 1.455 207 G CA -0.156 45.019 45.100 0.125 0.000 1.061 207 G HN 0.810 nan 8.290 nan 0.000 0.545 214 E N 1.749 122.029 120.200 0.134 0.000 2.021 214 E HA 0.001 4.352 4.350 0.001 0.000 0.200 214 E C 1.413 178.102 176.600 0.149 0.000 1.015 214 E CA 1.875 58.349 56.400 0.123 0.000 0.824 214 E CB -0.399 29.346 29.700 0.074 0.000 0.762 214 E HN 0.071 nan 8.360 nan 0.000 0.454 215 A N -1.379 121.536 122.820 0.158 0.000 2.483 215 A HA 0.205 4.525 4.320 0.001 0.000 0.238 215 A C -0.467 177.342 177.584 0.375 0.000 1.070 215 A CA 0.615 52.754 52.037 0.169 0.000 0.770 215 A CB -0.272 18.829 19.000 0.168 0.000 1.008 215 A HN 0.608 nan 8.150 nan 0.000 0.497 216 Y N -1.552 118.802 120.300 0.090 0.000 4.745 216 Y HA -0.170 4.380 4.550 0.001 0.000 0.295 216 Y C 0.464 176.652 175.900 0.480 0.000 0.956 216 Y CA 1.320 59.579 58.100 0.265 0.000 1.684 216 Y CB -1.198 37.431 38.460 0.283 0.000 1.002 216 Y HN 0.739 nan 8.280 nan 0.000 0.430 217 D N 0.724 121.408 120.400 0.472 0.000 2.441 217 D HA 0.271 4.911 4.640 0.001 0.000 0.231 217 D C -1.980 174.487 176.300 0.278 0.000 1.073 217 D CA -1.909 52.370 54.000 0.464 0.000 0.850 217 D CB 1.672 42.720 40.800 0.412 0.000 1.062 217 D HN -0.079 nan 8.370 nan 0.000 0.524 218 P HA -0.151 nan 4.420 nan 0.000 0.216 218 P C 1.404 178.741 177.300 0.062 0.000 1.157 218 P CA 1.089 64.254 63.100 0.110 0.000 0.880 218 P CB 0.266 32.035 31.700 0.114 0.000 0.791 219 C N -1.844 117.516 119.300 0.101 0.000 2.409 219 C HA -0.064 4.396 4.460 0.001 0.000 0.288 219 C C 2.553 177.584 174.990 0.069 0.000 1.395 219 C CA 0.734 59.795 59.018 0.072 0.000 1.792 219 C CB -1.892 25.903 27.740 0.091 0.000 1.847 219 C HN 0.220 nan 8.230 nan 0.000 0.534 220 L N -1.116 120.162 121.223 0.091 0.000 2.388 220 L HA 0.122 4.463 4.340 0.001 0.000 0.209 220 L C 2.283 179.185 176.870 0.053 0.000 1.061 220 L CA 0.626 55.514 54.840 0.080 0.000 0.834 220 L CB -0.551 41.574 42.059 0.110 0.000 1.029 220 L HN 0.220 nan 8.230 nan 0.000 0.473 221 L N 0.120 121.370 121.223 0.045 0.000 2.201 221 L HA -0.112 4.229 4.340 0.001 0.000 0.212 221 L C 2.215 179.061 176.870 -0.039 0.000 1.105 221 L CA 1.113 55.958 54.840 0.008 0.000 0.775 221 L CB 0.029 42.087 42.059 -0.002 0.000 0.913 221 L HN 0.244 nan 8.230 nan 0.000 0.440 222 I N -0.608 119.919 120.570 -0.073 0.000 3.564 222 I HA -0.142 4.028 4.170 0.001 0.000 0.294 222 I C 1.471 177.576 176.117 -0.020 0.000 1.289 222 I CA 0.673 61.880 61.300 -0.156 0.000 1.325 222 I CB -0.033 37.807 38.000 -0.266 0.000 1.039 222 I HN 0.170 nan 8.210 nan 0.000 0.474 223 K N 0.228 120.646 120.400 0.030 0.000 2.358 223 K HA 0.195 4.515 4.320 0.001 0.000 0.200 223 K C 0.298 176.946 176.600 0.080 0.000 1.030 223 K CA -0.028 56.302 56.287 0.072 0.000 1.097 223 K CB 0.413 32.950 32.500 0.061 0.000 0.862 223 K HN 0.202 nan 8.250 nan 0.000 0.534 224 N N 0.857 119.599 118.700 0.069 0.000 2.338 224 N HA 0.217 4.958 4.740 0.001 0.000 0.251 224 N C -0.788 174.780 175.510 0.098 0.000 1.199 224 N CA 0.146 53.239 53.050 0.072 0.000 0.879 224 N CB 1.064 39.581 38.487 0.049 0.000 1.159 224 N HN 0.073 nan 8.380 nan 0.000 0.514 225 I N 1.038 121.698 120.570 0.150 0.000 2.478 225 I HA 0.311 4.481 4.170 0.001 0.000 0.287 225 I C -0.314 176.015 176.117 0.353 0.000 1.042 225 I CA -0.844 60.597 61.300 0.235 0.000 1.067 225 I CB 1.819 39.941 38.000 0.202 0.000 1.233 225 I HN -0.376 nan 8.210 nan 0.000 0.431 226 R N 3.559 124.222 120.500 0.271 0.000 2.316 226 R HA 0.193 4.533 4.340 0.001 0.000 0.314 226 R C -0.219 176.207 176.300 0.209 0.000 1.069 226 R CA -0.334 55.884 56.100 0.196 0.000 0.959 226 R CB -0.126 30.236 30.300 0.104 0.000 0.987 226 R HN 0.427 nan 8.270 nan 0.000 0.446 227 H N 1.138 120.116 119.070 -0.153 0.000 2.690 227 H HA 0.343 4.900 4.556 0.001 0.000 0.365 227 H C -0.729 174.431 175.328 -0.280 0.000 1.142 227 H CA 0.036 55.732 56.048 -0.585 0.000 1.417 227 H CB 0.705 29.747 29.762 -1.199 0.000 1.446 227 H HN 0.219 nan 8.280 nan 0.000 0.599 228 V N 5.382 124.609 119.914 -1.145 0.000 2.588 228 V HA 0.424 4.545 4.120 0.001 0.000 0.304 228 V C 1.058 176.662 176.094 -0.817 0.000 1.042 228 V CA 0.090 61.959 62.300 -0.718 0.000 0.877 228 V CB 1.013 32.584 31.823 -0.421 0.000 0.996 228 V HN 1.272 nan 8.190 nan 0.000 0.425 229 G N 4.810 113.371 108.800 -0.398 0.000 2.685 229 G HA2 -0.337 3.623 3.960 0.001 0.000 0.329 229 G HA3 -0.337 3.623 3.960 0.001 0.000 0.329 229 G C 0.303 175.192 174.900 -0.019 0.000 1.271 229 G CA 1.073 46.074 45.100 -0.165 0.000 1.003 229 G HN 0.750 nan 8.290 nan 0.000 0.549 230 D N 1.382 121.807 120.400 0.041 0.000 2.593 230 D HA 0.329 4.970 4.640 0.001 0.000 0.241 230 D C -0.434 175.997 176.300 0.219 0.000 1.257 230 D CA -0.247 53.884 54.000 0.217 0.000 0.828 230 D CB 0.032 40.946 40.800 0.190 0.000 1.049 230 D HN 0.271 nan 8.370 nan 0.000 0.490 231 D N 1.337 121.810 120.400 0.122 0.000 2.401 231 D HA 0.126 4.766 4.640 0.001 0.000 0.254 231 D C 0.700 177.255 176.300 0.425 0.000 1.192 231 D CA 0.400 54.560 54.000 0.267 0.000 0.885 231 D CB 0.669 41.659 40.800 0.318 0.000 1.147 231 D HN 0.302 nan 8.370 nan 0.000 0.478 232 R N 1.560 122.342 120.500 0.471 0.000 2.919 232 R HA 0.769 5.110 4.340 0.001 0.000 0.260 232 R C -0.390 176.159 176.300 0.415 0.000 1.067 232 R CA -1.009 55.393 56.100 0.504 0.000 1.003 232 R CB 1.473 32.009 30.300 0.393 0.000 1.192 232 R HN 0.218 nan 8.270 nan 0.000 0.488 233 I N 1.851 122.579 120.570 0.263 0.000 2.389 233 I HA 0.224 4.394 4.170 0.001 0.000 0.288 233 I C -1.039 174.982 176.117 -0.159 0.000 0.999 233 I CA -1.168 60.154 61.300 0.038 0.000 1.129 233 I CB 1.972 39.994 38.000 0.035 0.000 1.288 233 I HN 0.374 nan 8.210 nan 0.000 0.444 234 L N 8.930 129.886 121.223 -0.446 0.000 2.265 234 L HA 0.592 4.932 4.340 0.001 0.000 0.288 234 L C -0.817 175.812 176.870 -0.403 0.000 1.058 234 L CA 0.245 54.691 54.840 -0.658 0.000 0.809 234 L CB 0.465 41.664 42.059 -1.434 0.000 1.179 234 L HN 0.388 nan 8.230 nan 0.000 0.429 235 I N 4.926 125.300 120.570 -0.325 0.000 2.533 235 I HA 0.387 4.557 4.170 0.001 0.000 0.290 235 I C -0.732 175.230 176.117 -0.258 0.000 1.056 235 I CA -0.703 60.486 61.300 -0.185 0.000 1.057 235 I CB 1.689 39.632 38.000 -0.095 0.000 1.240 235 I HN 0.529 nan 8.210 nan 0.000 0.423 236 H N 4.545 123.574 119.070 -0.068 0.000 2.524 236 H HA 0.705 5.262 4.556 0.001 0.000 0.353 236 H C -1.223 174.239 175.328 0.223 0.000 1.136 236 H CA -0.609 55.408 56.048 -0.052 0.000 1.193 236 H CB 3.104 32.733 29.762 -0.221 0.000 1.558 236 H HN 0.316 nan 8.280 nan 0.000 0.515 237 V N 2.313 122.382 119.914 0.257 0.000 2.789 237 V HA 0.408 4.529 4.120 0.001 0.000 0.300 237 V C -0.336 175.750 176.094 -0.014 0.000 1.184 237 V CA -0.512 61.849 62.300 0.102 0.000 0.930 237 V CB 1.764 33.630 31.823 0.072 0.000 1.041 237 V HN 0.939 nan 8.190 nan 0.000 0.430 238 G N 3.564 112.202 108.800 -0.271 0.000 2.432 238 G HA2 0.367 4.328 3.960 0.001 0.000 0.257 238 G HA3 0.367 4.328 3.960 0.001 0.000 0.257 238 G C 0.528 175.440 174.900 0.019 0.000 1.238 238 G CA 0.374 45.469 45.100 -0.009 0.000 0.838 238 G HN 1.056 nan 8.290 nan 0.000 0.547 239 D N -0.197 120.256 120.400 0.088 0.000 2.347 239 D HA -0.057 4.583 4.640 0.001 0.000 0.215 239 D C 1.634 177.941 176.300 0.011 0.000 0.976 239 D CA 0.661 54.696 54.000 0.058 0.000 0.884 239 D CB 0.232 41.098 40.800 0.110 0.000 0.915 239 D HN 0.181 nan 8.370 nan 0.000 0.526 240 S N -0.253 115.442 115.700 -0.008 0.000 2.572 240 S HA 0.007 4.477 4.470 0.001 0.000 0.228 240 S C 0.129 174.703 174.600 -0.043 0.000 0.963 240 S CA -0.548 57.626 58.200 -0.044 0.000 0.939 240 S CB -0.104 63.049 63.200 -0.078 0.000 0.804 240 S HN 0.260 nan 8.310 nan 0.000 0.480 241 D N 2.607 122.988 120.400 -0.032 0.000 2.371 241 D HA 0.113 4.754 4.640 0.001 0.000 0.256 241 D C -1.808 174.417 176.300 -0.125 0.000 1.193 241 D CA -1.694 52.289 54.000 -0.028 0.000 0.881 241 D CB 1.440 42.257 40.800 0.028 0.000 1.143 241 D HN 0.019 nan 8.370 nan 0.000 0.473 242 P HA -0.058 nan 4.420 nan 0.000 0.220 242 P C 0.610 177.596 177.300 -0.523 0.000 1.148 242 P CA 0.978 63.773 63.100 -0.509 0.000 0.803 242 P CB 0.028 31.256 31.700 -0.787 0.000 0.782 243 F N -2.463 117.486 119.950 -0.001 0.000 2.727 243 F HA 0.156 4.684 4.527 0.001 0.000 0.302 243 F C 1.897 177.675 175.800 -0.036 0.000 1.097 243 F CA -0.439 57.570 58.000 0.015 0.000 1.330 243 F CB -0.737 38.266 39.000 0.005 0.000 1.084 243 F HN -0.177 nan 8.300 nan 0.000 0.578 244 L N 0.984 122.250 121.223 0.072 0.000 1.956 244 L HA -0.232 4.108 4.340 0.001 0.000 0.216 244 L C 2.377 179.241 176.870 -0.011 0.000 1.073 244 L CA 2.051 56.917 54.840 0.043 0.000 0.762 244 L CB -0.802 41.267 42.059 0.017 0.000 0.889 244 L HN 0.192 nan 8.230 nan 0.000 0.433 245 E N -1.109 119.064 120.200 -0.045 0.000 2.070 245 E HA -0.295 4.055 4.350 0.001 0.000 0.197 245 E C 2.139 178.658 176.600 -0.135 0.000 1.004 245 E CA 1.807 58.163 56.400 -0.074 0.000 0.805 245 E CB -0.061 29.595 29.700 -0.073 0.000 0.744 245 E HN 0.659 nan 8.360 nan 0.000 0.451 246 E N -1.529 118.534 120.200 -0.228 0.000 2.166 246 E HA -0.086 4.264 4.350 0.001 0.000 0.192 246 E C 1.670 177.880 176.600 -0.649 0.000 0.967 246 E CA 0.335 56.464 56.400 -0.451 0.000 0.840 246 E CB 0.288 29.619 29.700 -0.615 0.000 0.795 246 E HN 0.353 nan 8.360 nan 0.000 0.470 247 H N -0.618 118.311 119.070 -0.235 0.000 2.545 247 H HA 0.226 4.783 4.556 0.001 0.000 0.283 247 H C 0.283 175.521 175.328 -0.149 0.000 0.997 247 H CA 0.316 56.142 56.048 -0.370 0.000 1.269 247 H CB 0.692 29.958 29.762 -0.827 0.000 1.451 247 H HN 0.042 nan 8.280 nan 0.000 0.508 248 L N 2.164 123.420 121.223 0.055 0.000 2.318 248 L HA 0.408 4.749 4.340 0.001 0.000 0.277 248 L C -0.403 176.495 176.870 0.047 0.000 1.008 248 L CA -0.431 54.463 54.840 0.090 0.000 0.846 248 L CB 1.483 43.634 42.059 0.153 0.000 1.220 248 L HN -0.181 nan 8.230 nan 0.000 0.423 249 K N 3.266 123.687 120.400 0.035 0.000 2.602 249 K HA 0.295 4.616 4.320 0.001 0.000 0.201 249 K C -2.119 174.501 176.600 0.035 0.000 1.070 249 K CA -1.523 54.776 56.287 0.020 0.000 1.026 249 K CB 1.202 33.701 32.500 -0.002 0.000 1.534 249 K HN 0.191 nan 8.250 nan 0.000 0.560 250 P HA -0.247 nan 4.420 nan 0.000 0.216 250 P C 0.477 177.794 177.300 0.028 0.000 1.154 250 P CA 1.393 64.517 63.100 0.040 0.000 0.865 250 P CB 0.279 32.000 31.700 0.035 0.000 0.789 251 E N -0.447 119.765 120.200 0.020 0.000 2.208 251 E HA -0.208 4.143 4.350 0.001 0.000 0.202 251 E C 1.932 178.545 176.600 0.021 0.000 1.014 251 E CA 1.047 57.456 56.400 0.015 0.000 0.819 251 E CB -1.388 28.318 29.700 0.010 0.000 0.735 251 E HN 0.271 nan 8.360 nan 0.000 0.469 252 L N 0.243 121.481 121.223 0.026 0.000 2.046 252 L HA -0.128 4.213 4.340 0.001 0.000 0.208 252 L C 2.315 179.208 176.870 0.038 0.000 1.077 252 L CA 0.839 55.698 54.840 0.033 0.000 0.747 252 L CB -0.379 41.703 42.059 0.039 0.000 0.896 252 L HN 0.278 nan 8.230 nan 0.000 0.432 253 L N -0.197 121.050 121.223 0.040 0.000 2.465 253 L HA -0.131 4.209 4.340 0.001 0.000 0.224 253 L C 2.033 178.922 176.870 0.031 0.000 1.145 253 L CA 1.214 56.076 54.840 0.037 0.000 0.834 253 L CB -0.226 41.855 42.059 0.037 0.000 0.944 253 L HN 0.324 nan 8.230 nan 0.000 0.451 254 L N -0.246 120.994 121.223 0.029 0.000 2.249 254 L HA -0.041 4.300 4.340 0.001 0.000 0.207 254 L C 1.788 178.676 176.870 0.031 0.000 1.090 254 L CA 1.016 55.872 54.840 0.027 0.000 0.802 254 L CB -0.098 41.970 42.059 0.015 0.000 0.947 254 L HN 0.222 nan 8.230 nan 0.000 0.453 255 E N -0.461 119.757 120.200 0.030 0.000 2.447 255 E HA 0.109 4.459 4.350 0.001 0.000 0.195 255 E C 1.789 178.413 176.600 0.039 0.000 1.028 255 E CA 0.664 57.083 56.400 0.031 0.000 0.876 255 E CB 0.247 29.962 29.700 0.026 0.000 0.885 255 E HN 0.402 nan 8.360 nan 0.000 0.500 256 A N -0.276 122.569 122.820 0.043 0.000 2.195 256 A HA 0.093 4.414 4.320 0.001 0.000 0.210 256 A C 1.880 179.500 177.584 0.060 0.000 1.165 256 A CA 0.269 52.335 52.037 0.048 0.000 0.806 256 A CB 0.324 19.350 19.000 0.044 0.000 0.847 256 A HN 0.165 nan 8.150 nan 0.000 0.482 257 V N -0.405 119.550 119.914 0.069 0.000 3.565 257 V HA 0.095 4.215 4.120 0.001 0.000 0.260 257 V C 0.964 177.120 176.094 0.104 0.000 1.231 257 V CA 0.328 62.694 62.300 0.110 0.000 1.100 257 V CB -0.196 31.701 31.823 0.123 0.000 0.807 257 V HN 0.481 nan 8.190 nan 0.000 0.454 258 K N 1.068 121.509 120.400 0.068 0.000 2.451 258 K HA 0.297 4.618 4.320 0.001 0.000 0.280 258 K C 0.794 177.427 176.600 0.056 0.000 1.020 258 K CA 0.756 57.074 56.287 0.051 0.000 1.008 258 K CB 0.308 32.829 32.500 0.035 0.000 0.917 258 K HN 0.402 nan 8.250 nan 0.000 0.478 259 A N 2.445 125.295 122.820 0.051 0.000 2.869 259 A HA -0.154 4.167 4.320 0.001 0.000 0.280 259 A C 0.076 177.702 177.584 0.071 0.000 1.458 259 A CA 1.535 53.602 52.037 0.050 0.000 0.776 259 A CB -1.997 17.027 19.000 0.040 0.000 1.028 259 A HN 0.693 nan 8.150 nan 0.000 0.547 260 T N -1.230 113.382 114.554 0.097 0.000 2.901 260 T HA 0.584 4.934 4.350 0.001 0.000 0.293 260 T C 1.470 176.260 174.700 0.150 0.000 1.084 260 T CA 0.396 62.578 62.100 0.136 0.000 1.008 260 T CB 1.566 70.538 68.868 0.173 0.000 1.170 260 T HN 1.319 nan 8.240 nan 0.000 0.509 261 S N 0.124 115.919 115.700 0.159 0.000 2.474 261 S HA -0.071 4.400 4.470 0.001 0.000 0.235 261 S C 1.242 175.837 174.600 -0.007 0.000 0.997 261 S CA 0.619 58.868 58.200 0.081 0.000 0.949 261 S CB -0.421 62.810 63.200 0.051 0.000 0.766 261 S HN 0.782 nan 8.310 nan 0.000 0.517 262 W N 2.016 123.365 121.300 0.082 0.000 3.256 262 W HA 0.398 5.058 4.660 0.001 0.000 0.269 262 W C 1.077 177.692 176.519 0.161 0.000 1.310 262 W CA -0.767 56.632 57.345 0.090 0.000 1.673 262 W CB -0.158 29.331 29.460 0.048 0.000 1.115 262 W HN 0.308 nan 8.180 nan 0.000 0.686 263 Q N 1.556 121.500 119.800 0.240 0.000 2.304 263 Q HA -0.110 4.231 4.340 0.001 0.000 0.301 263 Q C 0.662 176.612 176.000 -0.083 0.000 1.063 263 Q CA 1.122 56.978 55.803 0.088 0.000 0.947 263 Q CB 0.257 29.016 28.738 0.035 0.000 1.201 263 Q HN 0.300 nan 8.270 nan 0.000 0.389 264 D N 2.099 122.432 120.400 -0.112 0.000 3.059 264 D HA -0.270 4.370 4.640 0.001 0.000 0.220 264 D C -0.391 175.678 176.300 -0.385 0.000 1.169 264 D CA 1.124 54.967 54.000 -0.262 0.000 0.902 264 D CB -1.387 39.188 40.800 -0.376 0.000 1.116 264 D HN 0.654 nan 8.370 nan 0.000 0.417 265 Y N -0.293 120.009 120.300 0.003 0.000 2.696 265 Y HA 0.382 4.932 4.550 0.001 0.000 0.260 265 Y C 0.473 176.483 175.900 0.183 0.000 1.165 265 Y CA -0.292 57.842 58.100 0.057 0.000 1.189 265 Y CB 1.281 39.695 38.460 -0.076 0.000 1.180 265 Y HN -0.130 nan 8.280 nan 0.000 0.538 266 V N 1.610 121.640 119.914 0.193 0.000 2.568 266 V HA 0.138 4.259 4.120 0.001 0.000 0.276 266 V C -0.760 175.334 176.094 -0.000 0.000 1.002 266 V CA -1.124 61.239 62.300 0.106 0.000 0.879 266 V CB 1.151 33.035 31.823 0.101 0.000 1.040 266 V HN 0.251 nan 8.190 nan 0.000 0.457 267 E N 5.205 125.366 120.200 -0.065 0.000 2.174 267 E HA 0.661 5.012 4.350 0.001 0.000 0.282 267 E C -0.806 175.692 176.600 -0.170 0.000 0.992 267 E CA -0.676 55.653 56.400 -0.119 0.000 0.803 267 E CB 2.067 31.678 29.700 -0.148 0.000 1.090 267 E HN 0.609 nan 8.360 nan 0.000 0.396 268 I N 4.293 124.780 120.570 -0.138 0.000 2.479 268 I HA 0.109 4.279 4.170 0.001 0.000 0.279 268 I C -0.123 175.894 176.117 -0.167 0.000 1.102 268 I CA -0.993 60.221 61.300 -0.143 0.000 1.196 268 I CB 0.334 38.294 38.000 -0.068 0.000 1.427 268 I HN 0.352 nan 8.210 nan 0.000 0.503 269 K N 5.035 125.254 120.400 -0.301 0.000 2.412 269 K HA 0.127 4.447 4.320 0.001 0.000 0.284 269 K C 0.305 176.807 176.600 -0.164 0.000 1.046 269 K CA -0.275 55.842 56.287 -0.284 0.000 0.999 269 K CB 1.628 33.809 32.500 -0.532 0.000 0.941 269 K HN 0.359 nan 8.250 nan 0.000 0.474 270 K N 1.713 122.083 120.400 -0.050 0.000 1.974 270 K HA -0.043 4.277 4.320 0.001 0.000 0.211 270 K C -0.451 176.205 176.600 0.093 0.000 1.039 270 K CA 0.915 57.218 56.287 0.027 0.000 0.947 270 K CB 0.061 32.593 32.500 0.054 0.000 0.735 270 K HN 0.482 nan 8.250 nan 0.000 0.441 271 V N 0.709 120.712 119.914 0.148 0.000 3.301 271 V HA -0.181 3.940 4.120 0.001 0.000 0.474 271 V C -0.738 175.612 176.094 0.426 0.000 0.682 271 V CA 0.377 62.846 62.300 0.281 0.000 2.015 271 V CB -1.635 30.319 31.823 0.217 0.000 2.470 271 V HN 0.628 nan 8.190 nan 0.000 0.499 272 H N 4.064 123.335 119.070 0.335 0.000 2.732 272 H HA 0.515 5.071 4.556 0.001 0.000 0.351 272 H C 1.238 176.746 175.328 0.300 0.000 1.090 272 H CA 2.007 58.216 56.048 0.269 0.000 1.431 272 H CB 1.388 31.254 29.762 0.173 0.000 1.447 272 H HN 1.851 nan 8.280 nan 0.000 0.582 273 G N 3.205 111.763 108.800 -0.403 0.000 2.184 273 G HA2 -0.300 3.660 3.960 0.001 0.000 0.264 273 G HA3 -0.300 3.660 3.960 0.001 0.000 0.264 273 G C 0.058 174.813 174.900 -0.241 0.000 0.975 273 G CA 0.345 45.220 45.100 -0.375 0.000 0.642 273 G HN 0.485 nan 8.290 nan 0.000 0.536 274 F N 1.430 121.402 119.950 0.036 0.000 2.389 274 F HA 0.520 5.048 4.527 0.001 0.000 0.337 274 F C 1.109 176.912 175.800 0.005 0.000 1.112 274 F CA -0.522 57.548 58.000 0.116 0.000 1.192 274 F CB 0.733 39.942 39.000 0.348 0.000 1.185 274 F HN -0.030 nan 8.300 nan 0.000 0.552 275 D N -0.000 120.540 120.400 0.234 0.000 2.403 275 D HA 0.005 4.645 4.640 0.001 0.000 0.278 275 D C 0.512 176.875 176.300 0.106 0.000 1.230 275 D CA 0.195 54.295 54.000 0.168 0.000 1.062 275 D CB 0.452 41.404 40.800 0.254 0.000 1.119 275 D HN 0.689 nan 8.370 nan 0.000 0.557 276 H N -1.486 117.671 119.070 0.144 0.000 3.046 276 H HA 0.209 4.765 4.556 0.001 0.000 0.262 276 H C 0.382 175.955 175.328 0.408 0.000 1.044 276 H CA 0.238 56.431 56.048 0.242 0.000 1.209 276 H CB 0.201 30.186 29.762 0.373 0.000 1.507 276 H HN 0.165 nan 8.280 nan 0.000 0.507 277 S N -0.896 115.021 115.700 0.361 0.000 2.606 277 S HA -0.085 4.386 4.470 0.001 0.000 0.257 277 S C 0.708 175.360 174.600 0.087 0.000 1.327 277 S CA -0.400 57.955 58.200 0.258 0.000 0.984 277 S CB 0.173 63.570 63.200 0.328 0.000 0.941 277 S HN 0.339 nan 8.310 nan 0.000 0.576 278 Y N -0.210 120.036 120.300 -0.092 0.000 2.632 278 Y HA 0.112 4.663 4.550 0.001 0.000 0.301 278 Y C 1.361 177.165 175.900 -0.160 0.000 1.172 278 Y CA 0.459 58.413 58.100 -0.242 0.000 1.328 278 Y CB -0.665 37.556 38.460 -0.398 0.000 1.016 278 Y HN 0.714 nan 8.280 nan 0.000 0.529 279 Y N -2.451 117.946 120.300 0.161 0.000 2.395 279 Y HA -0.196 4.354 4.550 0.001 0.000 0.293 279 Y C 2.130 178.180 175.900 0.251 0.000 1.123 279 Y CA 0.835 59.035 58.100 0.167 0.000 1.227 279 Y CB -0.160 38.385 38.460 0.142 0.000 1.012 279 Y HN 0.248 nan 8.280 nan 0.000 0.552 280 F N -0.737 119.393 119.950 0.300 0.000 2.179 280 F HA -0.090 4.438 4.527 0.001 0.000 0.292 280 F C 1.858 177.722 175.800 0.106 0.000 1.089 280 F CA 0.864 59.089 58.000 0.375 0.000 1.295 280 F CB -0.606 38.633 39.000 0.397 0.000 1.041 280 F HN -0.255 nan 8.300 nan 0.000 0.487 281 V N 1.065 120.650 119.914 -0.548 0.000 2.261 281 V HA -0.295 3.825 4.120 0.001 0.000 0.246 281 V C 2.771 178.467 176.094 -0.663 0.000 1.047 281 V CA 2.144 63.843 62.300 -1.002 0.000 1.015 281 V CB -1.300 29.801 31.823 -1.203 0.000 0.642 281 V HN 0.615 nan 8.190 nan 0.000 0.446 282 S N -0.433 115.062 115.700 -0.342 0.000 2.440 282 S HA -0.225 4.245 4.470 0.001 0.000 0.238 282 S C 1.831 176.316 174.600 -0.191 0.000 1.010 282 S CA 1.924 60.018 58.200 -0.176 0.000 0.972 282 S CB -0.778 62.508 63.200 0.143 0.000 0.774 282 S HN 0.605 nan 8.310 nan 0.000 0.501 283 T N 1.093 115.497 114.554 -0.251 0.000 2.777 283 T HA 0.137 4.487 4.350 0.001 0.000 0.266 283 T C 0.899 175.195 174.700 -0.673 0.000 1.040 283 T CA 1.222 63.069 62.100 -0.421 0.000 1.141 283 T CB -0.409 68.180 68.868 -0.464 0.000 0.868 283 T HN 0.574 nan 8.240 nan 0.000 0.444 284 F N 0.240 120.006 119.950 -0.307 0.000 2.727 284 F HA 0.266 4.793 4.527 0.001 0.000 0.302 284 F C 2.003 177.769 175.800 -0.056 0.000 1.097 284 F CA -0.389 57.454 58.000 -0.263 0.000 1.330 284 F CB -0.272 38.391 39.000 -0.561 0.000 1.084 284 F HN -0.100 nan 8.300 nan 0.000 0.578 285 V N 1.672 121.538 119.914 -0.080 0.000 2.278 285 V HA -0.274 3.846 4.120 0.001 0.000 0.251 285 V C -0.227 175.826 176.094 -0.068 0.000 1.062 285 V CA 2.298 64.434 62.300 -0.274 0.000 1.038 285 V CB -1.378 30.005 31.823 -0.732 0.000 0.646 285 V HN 0.193 nan 8.190 nan 0.000 0.447 286 P HA -0.235 nan 4.420 nan 0.000 0.214 286 P C 1.735 179.181 177.300 0.243 0.000 1.169 286 P CA 1.984 65.177 63.100 0.154 0.000 0.908 286 P CB -0.020 31.739 31.700 0.098 0.000 0.791 287 E N -1.360 118.973 120.200 0.222 0.000 2.085 287 E HA -0.269 4.081 4.350 0.001 0.000 0.194 287 E C 2.000 178.728 176.600 0.214 0.000 0.994 287 E CA 1.172 57.706 56.400 0.223 0.000 0.801 287 E CB -0.402 29.442 29.700 0.240 0.000 0.743 287 E HN 0.397 nan 8.360 nan 0.000 0.453 288 H N -0.760 118.418 119.070 0.181 0.000 2.387 288 H HA -0.069 4.488 4.556 0.001 0.000 0.299 288 H C 2.036 177.603 175.328 0.399 0.000 1.090 288 H CA 1.053 57.250 56.048 0.250 0.000 1.332 288 H CB 0.085 30.070 29.762 0.371 0.000 1.386 288 H HN 0.328 nan 8.280 nan 0.000 0.516 289 A N 0.987 124.121 122.820 0.523 0.000 1.933 289 A HA -0.180 4.140 4.320 0.001 0.000 0.218 289 A C 2.280 179.923 177.584 0.098 0.000 1.175 289 A CA 1.587 53.977 52.037 0.588 0.000 0.628 289 A CB -0.321 19.112 19.000 0.720 0.000 0.814 289 A HN 0.450 nan 8.150 nan 0.000 0.444 290 E N -1.383 118.815 120.200 -0.004 0.000 2.072 290 E HA -0.151 4.200 4.350 0.001 0.000 0.190 290 E C 1.753 178.271 176.600 -0.137 0.000 0.982 290 E CA 1.043 57.283 56.400 -0.267 0.000 0.803 290 E CB -0.220 29.515 29.700 0.058 0.000 0.755 290 E HN 0.604 nan 8.360 nan 0.000 0.453 291 F N 1.491 121.335 119.950 -0.176 0.000 2.095 291 F HA -0.254 4.274 4.527 0.001 0.000 0.298 291 F C 2.241 177.880 175.800 -0.267 0.000 1.104 291 F CA 1.874 59.723 58.000 -0.251 0.000 1.232 291 F CB -0.318 38.444 39.000 -0.397 0.000 0.987 291 F HN 0.129 nan 8.300 nan 0.000 0.475 292 H N -0.016 118.968 119.070 -0.143 0.000 2.389 292 H HA 0.037 4.593 4.556 0.001 0.000 0.299 292 H C 2.403 177.571 175.328 -0.268 0.000 1.081 292 H CA 1.162 57.051 56.048 -0.264 0.000 1.345 292 H CB -0.924 28.753 29.762 -0.143 0.000 1.393 292 H HN 0.419 nan 8.280 nan 0.000 0.520 293 A N 1.234 123.973 122.820 -0.135 0.000 1.883 293 A HA -0.207 4.113 4.320 0.001 0.000 0.217 293 A C 2.479 180.000 177.584 -0.104 0.000 1.186 293 A CA 1.720 53.691 52.037 -0.110 0.000 0.624 293 A CB -0.533 18.241 19.000 -0.376 0.000 0.822 293 A HN 0.312 nan 8.150 nan 0.000 0.444 294 R N -0.591 119.807 120.500 -0.169 0.000 2.148 294 R HA -0.075 4.266 4.340 0.001 0.000 0.227 294 R C 1.208 177.420 176.300 -0.147 0.000 1.103 294 R CA 1.340 57.364 56.100 -0.127 0.000 0.983 294 R CB -0.152 30.072 30.300 -0.127 0.000 0.874 294 R HN 0.507 nan 8.270 nan 0.000 0.451 295 N N 0.060 118.623 118.700 -0.228 0.000 2.415 295 N HA -0.016 4.724 4.740 0.001 0.000 0.176 295 N C 1.310 176.767 175.510 -0.089 0.000 1.042 295 N CA 0.629 53.565 53.050 -0.191 0.000 0.902 295 N CB 0.310 38.607 38.487 -0.317 0.000 0.986 295 N HN 0.261 nan 8.380 nan 0.000 0.447 296 L N -0.647 120.532 121.223 -0.072 0.000 2.529 296 L HA 0.233 4.573 4.340 0.001 0.000 0.223 296 L C 0.902 177.765 176.870 -0.012 0.000 1.113 296 L CA 0.203 55.024 54.840 -0.033 0.000 0.861 296 L CB 0.048 42.088 42.059 -0.033 0.000 1.012 296 L HN 0.134 nan 8.230 nan 0.000 0.461 297 G N 0.325 109.118 108.800 -0.013 0.000 2.140 297 G HA2 -0.234 3.726 3.960 0.001 0.000 0.211 297 G HA3 -0.234 3.726 3.960 0.001 0.000 0.211 297 G C 0.487 175.409 174.900 0.037 0.000 1.013 297 G CA 0.000 45.105 45.100 0.007 0.000 0.705 297 G HN 0.274 nan 8.290 nan 0.000 0.508 298 L N -0.474 120.783 121.223 0.057 0.000 2.554 298 L HA 0.490 4.831 4.340 0.001 0.000 0.225 298 L C 1.458 178.409 176.870 0.134 0.000 1.104 298 L CA 0.781 55.688 54.840 0.112 0.000 0.866 298 L CB -0.136 42.032 42.059 0.182 0.000 1.047 298 L HN 0.613 nan 8.230 nan 0.000 0.468 299 I N 0.000 120.624 120.570 0.091 0.000 2.984 299 I HA 0.000 4.170 4.170 0.001 0.000 0.288 299 I CA 0.000 61.358 61.300 0.097 0.000 1.566 299 I CB 0.000 38.087 38.000 0.145 0.000 1.214 299 I HN 0.000 nan 8.210 nan 0.000 0.494