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 3m2l_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADSDINIKTG TTDIGSNTTV KTGDLVTYDK ENGMHKKVFY SFIDDKNHNK DATA SEQUENCE KLLVIRTKGT IAGQYRVYSE EGANKSGLAW PSAFKVQLQL PDNEVAQISD DATA SEQUENCE YYPRNSIDTK EYFSTLTYGF NGNVTGDDTG KIGGLIGANV SIGHTLKYVQ DATA SEQUENCE PDFKTILESP TDKKVGWKVI FNNMVNQNWG PYDRDSWNPV YGNQLFMKTR DATA SEQUENCE NGSMKAADNF LDPNKASSLL SSGFSPDFAT VITMDRKASK QQTNIDVIYE DATA SEQUENCE RVRDDYQLHW TSTNWKGTNT KDKWTDRSSE RYKIDWEKEE MTN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.004 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.002 19.000 0.004 0.000 0.831 2 D N 0.948 121.349 120.400 0.002 0.000 2.172 2 D HA -0.197 4.443 4.640 -0.000 0.000 0.196 2 D C 2.236 178.538 176.300 0.003 0.000 0.999 2 D CA 2.267 56.269 54.000 0.003 0.000 0.856 2 D CB -0.139 40.662 40.800 0.001 0.000 0.934 2 D HN 0.757 nan 8.370 nan 0.000 0.453 3 S N 0.462 116.164 115.700 0.003 0.000 2.423 3 S HA -0.135 4.335 4.470 -0.000 0.000 0.231 3 S C 1.418 176.020 174.600 0.004 0.000 1.014 3 S CA 0.848 59.049 58.200 0.003 0.000 0.965 3 S CB -0.039 63.162 63.200 0.002 0.000 0.785 3 S HN 0.129 nan 8.310 nan 0.000 0.495 4 D N 2.088 122.491 120.400 0.005 0.000 2.264 4 D HA 0.013 4.653 4.640 -0.000 0.000 0.208 4 D C 1.505 177.808 176.300 0.006 0.000 0.966 4 D CA 1.282 55.285 54.000 0.006 0.000 0.864 4 D CB -0.117 40.687 40.800 0.007 0.000 0.933 4 D HN 0.753 nan 8.370 nan 0.000 0.499 5 I N -2.362 118.212 120.570 0.005 0.000 3.816 5 I HA 0.236 4.406 4.170 -0.000 0.000 0.334 5 I C -0.778 175.342 176.117 0.005 0.000 1.551 5 I CA -0.487 60.816 61.300 0.006 0.000 1.153 5 I CB -0.381 37.623 38.000 0.006 0.000 1.197 5 I HN -0.295 nan 8.210 nan 0.000 0.439 6 N N 1.310 120.013 118.700 0.004 0.000 2.725 6 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 6 N C -0.587 174.925 175.510 0.004 0.000 1.103 6 N CA 0.855 53.907 53.050 0.004 0.000 0.707 6 N CB -1.400 37.090 38.487 0.004 0.000 1.043 6 N HN 0.577 nan 8.380 nan 0.000 0.553 7 I N -0.339 120.234 120.570 0.004 0.000 2.530 7 I HA 0.250 4.420 4.170 -0.000 0.000 0.297 7 I C 0.524 176.642 176.117 0.003 0.000 1.011 7 I CA -1.132 60.170 61.300 0.004 0.000 1.107 7 I CB 1.539 39.542 38.000 0.005 0.000 1.285 7 I HN -0.122 nan 8.210 nan 0.000 0.436 8 K N 3.318 123.720 120.400 0.003 0.000 2.491 8 K HA 0.044 4.363 4.320 -0.000 0.000 0.279 8 K C -0.333 176.267 176.600 0.000 0.000 1.026 8 K CA 0.401 56.689 56.287 0.002 0.000 1.070 8 K CB 0.090 32.591 32.500 0.002 0.000 0.887 8 K HN 0.505 nan 8.250 nan 0.000 0.481 9 T N 2.976 117.530 114.554 -0.001 0.000 2.849 9 T HA 0.164 4.514 4.350 -0.000 0.000 0.289 9 T C 1.319 176.016 174.700 -0.004 0.000 1.010 9 T CA 1.185 63.283 62.100 -0.003 0.000 1.161 9 T CB 0.130 68.996 68.868 -0.004 0.000 0.989 9 T HN 0.788 nan 8.240 nan 0.000 0.523 10 G N 3.176 111.972 108.800 -0.006 0.000 2.179 10 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.260 10 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.260 10 G C 1.168 176.065 174.900 -0.006 0.000 0.977 10 G CA 0.593 45.688 45.100 -0.008 0.000 0.641 10 G HN 0.748 nan 8.290 nan 0.000 0.533 11 T N 0.933 115.486 114.554 -0.002 0.000 2.737 11 T HA -0.113 4.237 4.350 -0.000 0.000 0.269 11 T C 2.516 177.218 174.700 0.003 0.000 1.040 11 T CA 2.749 64.850 62.100 0.002 0.000 1.142 11 T CB -0.419 68.452 68.868 0.004 0.000 0.861 11 T HN 1.138 nan 8.240 nan 0.000 0.456 12 T N -0.648 113.907 114.554 0.002 0.000 3.144 12 T HA 0.120 4.470 4.350 -0.000 0.000 0.249 12 T C 0.169 174.864 174.700 -0.008 0.000 1.089 12 T CA -0.413 61.690 62.100 0.004 0.000 0.989 12 T CB -0.028 68.845 68.868 0.009 0.000 0.992 12 T HN 0.119 nan 8.240 nan 0.000 0.540 13 D N 1.501 121.890 120.400 -0.018 0.000 2.339 13 D HA 0.367 5.007 4.640 -0.000 0.000 0.245 13 D C 0.285 176.553 176.300 -0.054 0.000 1.115 13 D CA -0.358 53.620 54.000 -0.037 0.000 0.917 13 D CB 1.311 42.091 40.800 -0.032 0.000 1.192 13 D HN 0.329 nan 8.370 nan 0.000 0.428 14 I N 0.013 120.524 120.570 -0.098 0.000 2.532 14 I HA 0.350 4.520 4.170 -0.000 0.000 0.292 14 I C 1.530 177.603 176.117 -0.073 0.000 1.014 14 I CA 0.109 61.325 61.300 -0.139 0.000 1.340 14 I CB 1.391 39.211 38.000 -0.300 0.000 1.422 14 I HN 0.668 nan 8.210 nan 0.000 0.528 15 G N 3.035 111.808 108.800 -0.045 0.000 2.284 15 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.201 15 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.201 15 G C 0.269 175.173 174.900 0.006 0.000 0.998 15 G CA -0.008 45.086 45.100 -0.009 0.000 0.651 15 G HN 0.769 nan 8.290 nan 0.000 0.489 16 S N 0.153 115.854 115.700 0.003 0.000 2.573 16 S HA 0.342 4.812 4.470 -0.000 0.000 0.277 16 S C 0.833 175.443 174.600 0.017 0.000 1.346 16 S CA 0.961 59.166 58.200 0.009 0.000 1.034 16 S CB 0.918 64.121 63.200 0.006 0.000 0.879 16 S HN 1.382 nan 8.310 nan 0.000 0.528 17 N N 0.330 119.040 118.700 0.017 0.000 2.716 17 N HA -0.177 4.563 4.740 -0.000 0.000 0.250 17 N C -1.133 174.393 175.510 0.026 0.000 1.033 17 N CA 0.894 53.956 53.050 0.020 0.000 0.727 17 N CB -1.073 37.425 38.487 0.019 0.000 0.950 17 N HN 0.795 nan 8.380 nan 0.000 0.541 18 T N 0.432 115.003 114.554 0.029 0.000 2.886 18 T HA 0.239 4.588 4.350 -0.000 0.000 0.292 18 T C -0.346 174.378 174.700 0.040 0.000 1.012 18 T CA -0.376 61.747 62.100 0.039 0.000 0.982 18 T CB 1.847 70.743 68.868 0.046 0.000 1.018 18 T HN -0.014 nan 8.240 nan 0.000 0.451 19 T N 2.876 117.456 114.554 0.043 0.000 2.729 19 T HA 0.391 4.741 4.350 -0.000 0.000 0.296 19 T C 0.228 174.962 174.700 0.058 0.000 0.928 19 T CA -0.356 61.769 62.100 0.041 0.000 1.045 19 T CB 0.269 69.157 68.868 0.033 0.000 0.902 19 T HN 0.323 nan 8.240 nan 0.000 0.500 20 V N 5.689 125.638 119.914 0.059 0.000 2.465 20 V HA 0.338 4.457 4.120 -0.000 0.000 0.279 20 V C 0.274 176.414 176.094 0.076 0.000 1.045 20 V CA -0.745 61.603 62.300 0.080 0.000 0.938 20 V CB 1.116 32.981 31.823 0.069 0.000 0.986 20 V HN 0.622 nan 8.190 nan 0.000 0.467 21 K N 3.787 124.259 120.400 0.120 0.000 2.265 21 K HA 0.523 4.843 4.320 -0.000 0.000 0.267 21 K C 0.100 176.773 176.600 0.120 0.000 0.994 21 K CA -0.258 56.095 56.287 0.110 0.000 0.860 21 K CB 1.820 34.382 32.500 0.103 0.000 1.099 21 K HN 0.917 nan 8.250 nan 0.000 0.448 22 T N -1.202 113.317 114.554 -0.059 0.000 2.940 22 T HA 0.874 5.224 4.350 -0.000 0.000 0.288 22 T C 0.272 174.572 174.700 -0.665 0.000 1.045 22 T CA -0.936 60.926 62.100 -0.396 0.000 1.018 22 T CB 2.235 70.885 68.868 -0.364 0.000 1.151 22 T HN 0.516 nan 8.240 nan 0.000 0.529 23 G N -0.377 107.568 108.800 -1.426 0.000 2.623 23 G HA2 0.540 4.500 3.960 -0.000 0.000 0.290 23 G HA3 0.540 4.500 3.960 -0.000 0.000 0.290 23 G C -2.299 172.073 174.900 -0.879 0.000 1.437 23 G CA -0.757 43.623 45.100 -1.199 0.000 0.798 23 G HN 0.884 nan 8.290 nan 0.000 0.488 24 D N -0.456 119.769 120.400 -0.292 0.000 2.787 24 D HA 0.610 5.250 4.640 -0.000 0.000 0.246 24 D C -0.751 175.575 176.300 0.044 0.000 1.150 24 D CA -0.469 53.498 54.000 -0.054 0.000 0.864 24 D CB 1.559 42.388 40.800 0.049 0.000 1.481 24 D HN 0.169 nan 8.370 nan 0.000 0.509 25 L N 3.910 125.181 121.223 0.079 0.000 2.404 25 L HA 0.520 4.860 4.340 -0.000 0.000 0.272 25 L C -0.854 176.064 176.870 0.081 0.000 0.980 25 L CA -0.931 53.983 54.840 0.122 0.000 0.836 25 L CB 1.230 43.423 42.059 0.223 0.000 1.238 25 L HN 0.293 nan 8.230 nan 0.000 0.408 26 V N 2.356 122.305 119.914 0.058 0.000 2.513 26 V HA 0.754 4.874 4.120 -0.000 0.000 0.299 26 V C 0.104 176.210 176.094 0.021 0.000 1.035 26 V CA -0.284 62.016 62.300 0.001 0.000 0.889 26 V CB 2.261 34.105 31.823 0.034 0.000 0.988 26 V HN 0.846 nan 8.190 nan 0.000 0.440 27 T N 3.938 118.476 114.554 -0.028 0.000 2.971 27 T HA 0.431 4.781 4.350 -0.000 0.000 0.304 27 T C -1.494 173.238 174.700 0.053 0.000 1.038 27 T CA -0.389 61.716 62.100 0.008 0.000 1.007 27 T CB 1.233 70.073 68.868 -0.046 0.000 1.055 27 T HN 0.577 nan 8.240 nan 0.000 0.451 28 Y N 2.921 123.221 120.300 -0.001 0.000 2.334 28 Y HA 0.428 4.977 4.550 -0.000 0.000 0.336 28 Y C -0.432 175.476 175.900 0.013 0.000 0.960 28 Y CA -0.826 57.297 58.100 0.037 0.000 1.164 28 Y CB 0.868 39.382 38.460 0.090 0.000 1.155 28 Y HN 0.493 nan 8.280 nan 0.000 0.478 29 D N 6.292 126.322 120.400 -0.617 0.000 2.411 29 D HA 0.138 4.778 4.640 -0.000 0.000 0.225 29 D C 0.322 176.150 176.300 -0.787 0.000 1.156 29 D CA -0.023 53.681 54.000 -0.494 0.000 0.874 29 D CB 1.109 41.748 40.800 -0.267 0.000 1.034 29 D HN 0.740 nan 8.370 nan 0.000 0.502 30 K N 2.533 122.571 120.400 -0.603 0.000 2.002 30 K HA -0.181 4.138 4.320 -0.000 0.000 0.209 30 K C 1.646 178.140 176.600 -0.177 0.000 1.048 30 K CA 1.010 57.086 56.287 -0.352 0.000 0.930 30 K CB 0.156 32.632 32.500 -0.039 0.000 0.714 30 K HN 0.440 nan 8.250 nan 0.000 0.438 31 E N 0.982 121.104 120.200 -0.131 0.000 2.097 31 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 31 E C 1.305 177.861 176.600 -0.075 0.000 1.000 31 E CA 1.200 57.554 56.400 -0.077 0.000 0.804 31 E CB 0.130 29.793 29.700 -0.063 0.000 0.740 31 E HN 0.248 nan 8.360 nan 0.000 0.454 32 N N -0.526 118.115 118.700 -0.099 0.000 2.336 32 N HA 0.040 4.779 4.740 -0.000 0.000 0.189 32 N C 0.211 175.705 175.510 -0.026 0.000 1.113 32 N CA 0.839 53.859 53.050 -0.050 0.000 0.858 32 N CB 1.062 39.534 38.487 -0.025 0.000 0.970 32 N HN 0.245 nan 8.380 nan 0.000 0.471 33 G N 1.759 110.513 108.800 -0.077 0.000 2.371 33 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.299 33 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.299 33 G C -0.229 174.738 174.900 0.112 0.000 1.014 33 G CA 0.247 45.371 45.100 0.041 0.000 1.097 33 G HN 0.246 nan 8.290 nan 0.000 0.512 34 M N 0.707 120.302 119.600 -0.009 0.000 2.204 34 M HA 0.270 4.749 4.480 -0.000 0.000 0.293 34 M C -0.234 176.183 176.300 0.195 0.000 0.994 34 M CA -0.702 54.680 55.300 0.136 0.000 0.925 34 M CB 2.176 34.846 32.600 0.116 0.000 1.577 34 M HN 0.387 nan 8.290 nan 0.000 0.439 35 H N 4.594 123.819 119.070 0.259 0.000 2.594 35 H HA 0.392 4.948 4.556 -0.000 0.000 0.304 35 H C -1.291 174.087 175.328 0.084 0.000 1.068 35 H CA -0.222 55.981 56.048 0.257 0.000 1.308 35 H CB 0.873 30.743 29.762 0.181 0.000 1.409 35 H HN 0.646 nan 8.280 nan 0.000 0.460 36 K N 5.004 125.199 120.400 -0.342 0.000 2.323 36 K HA 0.289 4.608 4.320 -0.000 0.000 0.259 36 K C -0.478 175.890 176.600 -0.386 0.000 0.947 36 K CA -0.999 54.998 56.287 -0.484 0.000 0.819 36 K CB 2.136 34.167 32.500 -0.782 0.000 1.109 36 K HN 0.351 nan 8.250 nan 0.000 0.429 37 K N 3.008 123.272 120.400 -0.227 0.000 2.443 37 K HA 0.373 4.693 4.320 -0.000 0.000 0.252 37 K C -1.554 175.043 176.600 -0.006 0.000 0.933 37 K CA -0.696 55.514 56.287 -0.128 0.000 0.792 37 K CB 2.079 34.496 32.500 -0.137 0.000 1.185 37 K HN 0.400 nan 8.250 nan 0.000 0.425 38 V N 5.277 125.192 119.914 0.002 0.000 2.448 38 V HA 0.465 4.585 4.120 -0.000 0.000 0.295 38 V C -0.868 175.261 176.094 0.058 0.000 1.025 38 V CA -0.873 61.420 62.300 -0.012 0.000 0.859 38 V CB 1.297 32.982 31.823 -0.229 0.000 0.988 38 V HN 0.666 nan 8.190 nan 0.000 0.431 39 F N 7.814 127.722 119.950 -0.070 0.000 2.427 39 F HA 0.722 5.248 4.527 -0.000 0.000 0.348 39 F C -0.568 175.187 175.800 -0.076 0.000 1.125 39 F CA -0.857 57.072 58.000 -0.117 0.000 0.989 39 F CB 0.939 39.872 39.000 -0.112 0.000 1.165 39 F HN 0.577 nan 8.300 nan 0.000 0.442 40 Y N 1.802 121.677 120.300 -0.709 0.000 2.587 40 Y HA 0.867 5.416 4.550 -0.000 0.000 0.337 40 Y C -1.136 174.370 175.900 -0.656 0.000 1.065 40 Y CA -1.493 56.267 58.100 -0.566 0.000 1.126 40 Y CB 1.756 39.944 38.460 -0.453 0.000 1.279 40 Y HN 0.400 nan 8.280 nan 0.000 0.489 41 S N 1.689 117.280 115.700 -0.182 0.000 2.689 41 S HA 0.408 4.877 4.470 -0.000 0.000 0.274 41 S C -1.657 172.910 174.600 -0.055 0.000 1.176 41 S CA -0.654 57.485 58.200 -0.102 0.000 1.014 41 S CB 0.251 63.401 63.200 -0.084 0.000 1.071 41 S HN 0.537 nan 8.310 nan 0.000 0.478 42 F N 2.726 122.709 119.950 0.056 0.000 2.411 42 F HA 0.533 5.059 4.527 -0.000 0.000 0.350 42 F C 0.330 176.175 175.800 0.074 0.000 1.114 42 F CA -0.510 57.522 58.000 0.055 0.000 1.135 42 F CB 0.668 39.687 39.000 0.032 0.000 1.120 42 F HN 0.387 nan 8.300 nan 0.000 0.495 43 I N 3.385 124.108 120.570 0.255 0.000 2.420 43 I HA 0.165 4.335 4.170 -0.000 0.000 0.282 43 I C -0.825 175.416 176.117 0.207 0.000 1.019 43 I CA -0.481 60.926 61.300 0.179 0.000 1.130 43 I CB 1.334 39.394 38.000 0.100 0.000 1.262 43 I HN 0.397 nan 8.210 nan 0.000 0.454 44 D N 5.684 126.199 120.400 0.191 0.000 2.540 44 D HA 0.077 4.717 4.640 -0.000 0.000 0.251 44 D C -0.455 175.921 176.300 0.125 0.000 1.159 44 D CA -0.275 53.832 54.000 0.177 0.000 0.974 44 D CB 0.432 41.333 40.800 0.168 0.000 0.996 44 D HN 0.309 nan 8.370 nan 0.000 0.512 45 D N 2.203 122.676 120.400 0.123 0.000 2.336 45 D HA 0.045 4.685 4.640 -0.000 0.000 0.249 45 D C 0.960 177.330 176.300 0.115 0.000 1.213 45 D CA -0.286 53.772 54.000 0.097 0.000 0.870 45 D CB 1.044 41.883 40.800 0.064 0.000 1.076 45 D HN 0.015 nan 8.370 nan 0.000 0.483 46 K N 2.865 123.314 120.400 0.082 0.000 2.360 46 K HA -0.045 4.275 4.320 -0.000 0.000 0.201 46 K C 0.616 177.256 176.600 0.068 0.000 1.046 46 K CA 0.418 56.746 56.287 0.068 0.000 0.945 46 K CB 0.045 32.573 32.500 0.047 0.000 0.750 46 K HN 0.435 nan 8.250 nan 0.000 0.464 47 N N 0.562 119.311 118.700 0.082 0.000 2.322 47 N HA -0.056 4.684 4.740 -0.000 0.000 0.194 47 N C -0.286 175.302 175.510 0.129 0.000 1.126 47 N CA 0.195 53.291 53.050 0.078 0.000 0.845 47 N CB 0.063 38.586 38.487 0.061 0.000 0.976 47 N HN 0.235 nan 8.380 nan 0.000 0.475 48 H N 0.721 119.800 119.070 0.016 0.000 2.492 48 H HA 0.233 4.788 4.556 -0.000 0.000 0.345 48 H C 1.106 176.438 175.328 0.007 0.000 1.136 48 H CA -0.800 55.256 56.048 0.013 0.000 1.202 48 H CB 0.893 30.668 29.762 0.022 0.000 1.524 48 H HN -0.035 nan 8.280 nan 0.000 0.506 49 N N 2.973 121.435 118.700 -0.398 0.000 2.571 49 N HA -0.044 4.696 4.740 -0.000 0.000 0.189 49 N C -0.602 174.767 175.510 -0.234 0.000 1.154 49 N CA 0.558 53.447 53.050 -0.267 0.000 0.907 49 N CB 0.232 38.574 38.487 -0.242 0.000 0.977 49 N HN 0.457 nan 8.380 nan 0.000 0.449 50 K N -0.471 119.784 120.400 -0.241 0.000 2.556 50 K HA 0.321 4.640 4.320 -0.000 0.000 0.274 50 K C -0.950 175.701 176.600 0.086 0.000 0.966 50 K CA -0.772 55.464 56.287 -0.085 0.000 0.865 50 K CB 2.261 34.690 32.500 -0.118 0.000 1.444 50 K HN -0.120 nan 8.250 nan 0.000 0.433 51 K N 1.473 121.890 120.400 0.029 0.000 2.237 51 K HA 0.401 4.721 4.320 -0.000 0.000 0.270 51 K C -0.508 176.233 176.600 0.236 0.000 1.015 51 K CA -0.239 56.145 56.287 0.162 0.000 0.949 51 K CB 0.570 33.175 32.500 0.175 0.000 0.976 51 K HN 0.287 nan 8.250 nan 0.000 0.472 52 L N 2.889 124.330 121.223 0.363 0.000 2.370 52 L HA 0.525 4.865 4.340 -0.000 0.000 0.266 52 L C -1.297 175.769 176.870 0.326 0.000 1.002 52 L CA -1.307 53.732 54.840 0.332 0.000 0.818 52 L CB 1.699 43.867 42.059 0.181 0.000 1.325 52 L HN 0.415 nan 8.230 nan 0.000 0.418 53 L N 2.810 124.151 121.223 0.195 0.000 2.409 53 L HA 0.592 4.932 4.340 -0.000 0.000 0.272 53 L C -1.132 175.676 176.870 -0.104 0.000 0.980 53 L CA -0.329 54.384 54.840 -0.212 0.000 0.826 53 L CB 2.031 43.723 42.059 -0.611 0.000 1.268 53 L HN 0.218 nan 8.230 nan 0.000 0.407 54 V N 6.635 126.477 119.914 -0.121 0.000 2.370 54 V HA 0.483 4.603 4.120 -0.000 0.000 0.283 54 V C 0.067 176.136 176.094 -0.042 0.000 1.023 54 V CA -0.334 61.954 62.300 -0.021 0.000 0.857 54 V CB 1.403 33.242 31.823 0.028 0.000 0.985 54 V HN 0.594 nan 8.190 nan 0.000 0.443 55 I N 5.842 126.419 120.570 0.011 0.000 2.330 55 I HA 0.496 4.666 4.170 -0.000 0.000 0.289 55 I C 0.194 176.367 176.117 0.093 0.000 1.001 55 I CA -0.456 60.853 61.300 0.014 0.000 1.193 55 I CB 1.227 39.224 38.000 -0.005 0.000 1.345 55 I HN 0.451 nan 8.210 nan 0.000 0.461 56 R N 4.224 124.788 120.500 0.107 0.000 2.265 56 R HA 0.350 4.690 4.340 -0.000 0.000 0.328 56 R C -0.440 175.908 176.300 0.080 0.000 0.969 56 R CA -0.566 55.602 56.100 0.113 0.000 0.832 56 R CB 1.555 31.953 30.300 0.164 0.000 1.139 56 R HN 0.584 nan 8.270 nan 0.000 0.457 57 T N 0.805 115.395 114.554 0.060 0.000 2.728 57 T HA 0.382 4.732 4.350 -0.000 0.000 0.296 57 T C 0.170 174.843 174.700 -0.045 0.000 0.940 57 T CA -0.684 61.477 62.100 0.102 0.000 1.013 57 T CB 1.399 70.398 68.868 0.219 0.000 0.912 57 T HN 0.406 nan 8.240 nan 0.000 0.484 58 K N 1.834 122.234 120.400 0.001 0.000 1.761 58 K HA 0.843 5.162 4.320 -0.000 0.000 0.275 58 K C 0.776 177.373 176.600 -0.005 0.000 0.950 58 K CA -0.757 55.459 56.287 -0.119 0.000 0.951 58 K CB 0.396 32.821 32.500 -0.125 0.000 2.864 58 K HN 0.871 nan 8.250 nan 0.000 1.032 59 G N 0.030 108.809 108.800 -0.034 0.000 2.568 59 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.222 59 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.222 59 G C -1.032 173.903 174.900 0.059 0.000 1.321 59 G CA -0.387 44.752 45.100 0.066 0.000 0.893 59 G HN 0.490 nan 8.290 nan 0.000 0.569 60 T N 0.091 114.747 114.554 0.170 0.000 3.105 60 T HA 0.544 4.894 4.350 -0.000 0.000 0.321 60 T C -0.270 174.535 174.700 0.174 0.000 1.135 60 T CA -0.410 61.725 62.100 0.059 0.000 1.053 60 T CB 1.426 70.307 68.868 0.021 0.000 1.133 60 T HN 0.732 nan 8.240 nan 0.000 0.463 61 I N 2.779 123.433 120.570 0.141 0.000 2.312 61 I HA 0.524 4.693 4.170 -0.000 0.000 0.290 61 I C 0.987 177.258 176.117 0.257 0.000 1.008 61 I CA -0.791 60.676 61.300 0.279 0.000 1.226 61 I CB 1.091 39.349 38.000 0.430 0.000 1.371 61 I HN 0.774 nan 8.210 nan 0.000 0.468 62 A N 4.726 127.698 122.820 0.255 0.000 2.507 62 A HA 0.352 4.672 4.320 -0.000 0.000 0.235 62 A C 1.361 179.149 177.584 0.341 0.000 1.070 62 A CA 0.479 52.653 52.037 0.228 0.000 0.768 62 A CB 0.223 19.335 19.000 0.187 0.000 1.011 62 A HN 0.940 nan 8.150 nan 0.000 0.502 63 G N -1.053 107.938 108.800 0.318 0.000 2.425 63 G HA2 0.166 4.126 3.960 -0.000 0.000 0.213 63 G HA3 0.166 4.126 3.960 -0.000 0.000 0.213 63 G C 0.538 175.588 174.900 0.250 0.000 1.201 63 G CA 0.770 46.110 45.100 0.400 0.000 0.799 63 G HN 0.977 nan 8.290 nan 0.000 0.534 64 Q N -1.934 117.981 119.800 0.192 0.000 2.504 64 Q HA -0.218 4.122 4.340 -0.000 0.000 0.269 64 Q C -0.472 175.604 176.000 0.127 0.000 0.970 64 Q CA 0.140 56.017 55.803 0.123 0.000 1.064 64 Q CB -2.132 26.643 28.738 0.062 0.000 1.355 64 Q HN 0.628 nan 8.270 nan 0.000 0.557 65 Y N 1.646 121.964 120.300 0.029 0.000 2.770 65 Y HA 0.153 4.703 4.550 -0.001 0.000 0.342 65 Y C 0.189 176.054 175.900 -0.059 0.000 1.221 65 Y CA 0.886 58.973 58.100 -0.021 0.000 1.560 65 Y CB 0.287 38.714 38.460 -0.056 0.000 1.213 65 Y HN 0.172 nan 8.280 nan 0.000 0.525 66 R N 4.405 124.786 120.500 -0.198 0.000 2.561 66 R HA 0.445 4.785 4.340 -0.000 0.000 0.266 66 R C -1.989 174.197 176.300 -0.190 0.000 1.091 66 R CA -0.846 55.161 56.100 -0.155 0.000 0.927 66 R CB 1.356 31.627 30.300 -0.049 0.000 1.240 66 R HN 0.486 nan 8.270 nan 0.000 0.449 67 V N 6.434 126.240 119.914 -0.181 0.000 2.421 67 V HA 0.026 4.146 4.120 -0.000 0.000 0.271 67 V C 0.418 176.521 176.094 0.014 0.000 1.031 67 V CA 0.332 62.546 62.300 -0.144 0.000 1.032 67 V CB 0.200 31.971 31.823 -0.087 0.000 1.009 67 V HN 0.813 nan 8.190 nan 0.000 0.477 68 Y N 3.008 123.240 120.300 -0.113 0.000 2.500 68 Y HA 0.368 4.918 4.550 -0.000 0.000 0.284 68 Y C 1.038 176.930 175.900 -0.015 0.000 1.118 68 Y CA -0.163 57.887 58.100 -0.083 0.000 1.241 68 Y CB -0.259 38.113 38.460 -0.147 0.000 1.171 68 Y HN 0.538 nan 8.280 nan 0.000 0.540 69 S N 0.363 115.554 115.700 -0.849 0.000 2.600 69 S HA 0.614 5.084 4.470 -0.000 0.000 0.300 69 S C -0.767 173.684 174.600 -0.247 0.000 1.087 69 S CA -0.664 57.203 58.200 -0.555 0.000 0.965 69 S CB 2.613 65.356 63.200 -0.761 0.000 1.089 69 S HN 0.408 nan 8.310 nan 0.000 0.496 70 E N 0.904 121.035 120.200 -0.115 0.000 2.640 70 E HA 0.113 4.463 4.350 -0.000 0.000 0.360 70 E C -1.520 175.081 176.600 0.001 0.000 1.014 70 E CA -0.159 56.228 56.400 -0.021 0.000 0.757 70 E CB 0.532 30.235 29.700 0.005 0.000 1.565 70 E HN 0.847 nan 8.360 nan 0.000 0.381 71 E N 3.211 123.422 120.200 0.018 0.000 2.267 71 E HA 0.571 4.921 4.350 -0.000 0.000 0.241 71 E C 0.164 176.795 176.600 0.052 0.000 0.950 71 E CA -0.738 55.679 56.400 0.029 0.000 0.776 71 E CB 1.241 30.956 29.700 0.025 0.000 1.207 71 E HN 0.625 nan 8.360 nan 0.000 0.436 72 G N 1.082 109.912 108.800 0.049 0.000 2.697 72 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.686 72 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.686 72 G C 0.293 175.240 174.900 0.078 0.000 1.179 72 G CA -0.512 44.623 45.100 0.057 0.000 0.765 72 G HN 0.601 nan 8.290 nan 0.000 0.649 73 A N 0.405 123.262 122.820 0.062 0.000 2.255 73 A HA 0.214 4.534 4.320 -0.000 0.000 0.206 73 A C 1.490 179.169 177.584 0.159 0.000 1.193 73 A CA 1.497 53.581 52.037 0.078 0.000 0.794 73 A CB -0.404 18.611 19.000 0.024 0.000 0.794 73 A HN 0.721 nan 8.150 nan 0.000 0.481 74 N N -1.398 117.408 118.700 0.177 0.000 2.159 74 N HA 0.130 4.869 4.740 -0.000 0.000 0.217 74 N C -0.185 175.564 175.510 0.400 0.000 1.223 74 N CA -0.032 53.181 53.050 0.272 0.000 0.896 74 N CB 0.597 39.163 38.487 0.131 0.000 1.064 74 N HN 0.296 nan 8.380 nan 0.000 0.518 75 K N 1.027 121.599 120.400 0.287 0.000 2.513 75 K HA 0.442 4.762 4.320 -0.000 0.000 0.251 75 K C -1.810 174.896 176.600 0.177 0.000 0.939 75 K CA -0.372 56.067 56.287 0.254 0.000 0.793 75 K CB 2.109 34.719 32.500 0.184 0.000 1.241 75 K HN -0.130 nan 8.250 nan 0.000 0.431 76 S N 1.500 117.315 115.700 0.191 0.000 2.565 76 S HA 0.774 5.243 4.470 -0.000 0.000 0.269 76 S C -1.445 173.335 174.600 0.300 0.000 1.153 76 S CA -0.507 57.813 58.200 0.201 0.000 0.835 76 S CB 1.640 65.002 63.200 0.271 0.000 1.122 76 S HN 0.770 nan 8.310 nan 0.000 0.462 77 G N 1.171 110.049 108.800 0.129 0.000 2.542 77 G HA2 0.669 4.628 3.960 -0.000 0.000 0.311 77 G HA3 0.669 4.628 3.960 -0.000 0.000 0.311 77 G C -1.885 173.091 174.900 0.126 0.000 1.298 77 G CA -0.521 44.682 45.100 0.172 0.000 0.973 77 G HN 0.747 nan 8.290 nan 0.000 0.487 78 L N 1.917 123.236 121.223 0.161 0.000 2.356 78 L HA 0.851 5.191 4.340 -0.000 0.000 0.277 78 L C 0.121 177.077 176.870 0.143 0.000 0.996 78 L CA -0.808 53.920 54.840 -0.187 0.000 0.822 78 L CB 1.691 43.198 42.059 -0.919 0.000 1.256 78 L HN 0.733 nan 8.230 nan 0.000 0.413 79 A N 5.987 128.812 122.820 0.008 0.000 2.274 79 A HA 0.773 5.093 4.320 -0.000 0.000 0.309 79 A C -1.165 176.437 177.584 0.031 0.000 1.226 79 A CA -0.480 51.569 52.037 0.021 0.000 0.853 79 A CB 0.311 19.107 19.000 -0.340 0.000 1.146 79 A HN 0.817 nan 8.150 nan 0.000 0.518 80 W N 2.384 123.641 121.300 -0.072 0.000 3.107 80 W HA 0.587 5.247 4.660 -0.000 0.000 0.331 80 W C -3.381 173.150 176.519 0.019 0.000 1.204 80 W CA -2.896 54.414 57.345 -0.059 0.000 1.184 80 W CB 1.184 30.553 29.460 -0.153 0.000 1.421 80 W HN 0.418 nan 8.180 nan 0.000 0.544 81 P HA 0.063 nan 4.420 nan 0.000 0.280 81 P C 0.752 177.950 177.300 -0.170 0.000 1.300 81 P CA 0.114 63.105 63.100 -0.181 0.000 0.785 81 P CB 1.183 32.738 31.700 -0.240 0.000 0.874 82 S N 2.754 118.149 115.700 -0.507 0.000 2.524 82 S HA 0.443 4.913 4.470 -0.000 0.000 0.216 82 S C 0.689 175.267 174.600 -0.038 0.000 0.987 82 S CA -0.086 57.887 58.200 -0.378 0.000 0.909 82 S CB 0.037 62.853 63.200 -0.640 0.000 0.781 82 S HN 0.619 nan 8.310 nan 0.000 0.521 83 A N 0.309 123.036 122.820 -0.155 0.000 2.577 83 A HA 0.691 5.011 4.320 -0.000 0.000 0.297 83 A C -1.652 175.792 177.584 -0.234 0.000 1.060 83 A CA -0.781 51.229 52.037 -0.046 0.000 0.697 83 A CB 0.643 19.641 19.000 -0.004 0.000 1.281 83 A HN 0.270 nan 8.150 nan 0.000 0.402 84 F N 1.033 121.049 119.950 0.110 0.000 2.532 84 F HA 0.719 5.245 4.527 -0.000 0.000 0.321 84 F C 0.394 176.247 175.800 0.088 0.000 1.089 84 F CA -0.293 57.761 58.000 0.091 0.000 0.926 84 F CB 2.696 41.722 39.000 0.045 0.000 1.168 84 F HN 0.513 nan 8.300 nan 0.000 0.459 85 K N 1.724 122.302 120.400 0.298 0.000 2.508 85 K HA 0.808 5.128 4.320 -0.000 0.000 0.260 85 K C -1.842 174.866 176.600 0.179 0.000 0.949 85 K CA -1.019 55.399 56.287 0.220 0.000 0.834 85 K CB 3.246 35.831 32.500 0.141 0.000 1.365 85 K HN 0.316 nan 8.250 nan 0.000 0.437 86 V N 2.353 122.393 119.914 0.211 0.000 2.623 86 V HA 0.361 4.480 4.120 -0.000 0.000 0.304 86 V C -1.179 175.078 176.094 0.271 0.000 1.054 86 V CA -0.787 61.612 62.300 0.165 0.000 0.882 86 V CB 1.789 33.744 31.823 0.220 0.000 1.002 86 V HN 0.728 nan 8.190 nan 0.000 0.424 87 Q N 4.437 124.380 119.800 0.237 0.000 2.359 87 Q HA 0.799 5.139 4.340 -0.000 0.000 0.274 87 Q C -1.852 174.276 176.000 0.213 0.000 1.074 87 Q CA -0.838 55.073 55.803 0.181 0.000 0.810 87 Q CB 3.157 31.957 28.738 0.103 0.000 1.342 87 Q HN 0.536 nan 8.270 nan 0.000 0.427 88 L N 1.434 122.762 121.223 0.174 0.000 2.381 88 L HA 0.588 4.927 4.340 -0.000 0.000 0.268 88 L C -0.797 176.142 176.870 0.114 0.000 0.997 88 L CA -0.393 54.556 54.840 0.181 0.000 0.818 88 L CB 2.195 44.385 42.059 0.219 0.000 1.310 88 L HN 0.575 nan 8.230 nan 0.000 0.416 89 Q N 2.161 122.029 119.800 0.115 0.000 2.284 89 Q HA 0.617 4.956 4.340 -0.000 0.000 0.269 89 Q C -1.973 174.081 176.000 0.090 0.000 1.026 89 Q CA -0.568 55.285 55.803 0.083 0.000 0.831 89 Q CB 2.080 30.856 28.738 0.063 0.000 1.322 89 Q HN 0.602 nan 8.270 nan 0.000 0.419 90 L N 5.064 126.337 121.223 0.083 0.000 2.289 90 L HA 0.533 4.873 4.340 -0.000 0.000 0.285 90 L C -2.129 174.782 176.870 0.068 0.000 1.049 90 L CA -2.006 52.887 54.840 0.088 0.000 0.804 90 L CB 1.205 43.322 42.059 0.097 0.000 1.195 90 L HN 0.527 nan 8.230 nan 0.000 0.428 91 P HA -0.023 nan 4.420 nan 0.000 0.267 91 P C 0.048 177.374 177.300 0.044 0.000 1.200 91 P CA -0.127 63.003 63.100 0.050 0.000 0.772 91 P CB 0.566 32.296 31.700 0.050 0.000 0.855 92 D N 1.871 122.291 120.400 0.033 0.000 2.191 92 D HA -0.235 4.405 4.640 -0.000 0.000 0.190 92 D C 1.441 177.757 176.300 0.027 0.000 1.007 92 D CA 1.646 55.662 54.000 0.027 0.000 0.865 92 D CB -0.583 40.229 40.800 0.020 0.000 0.929 92 D HN 0.549 nan 8.370 nan 0.000 0.447 93 N N 1.197 119.914 118.700 0.029 0.000 2.453 93 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 93 N C 0.294 175.824 175.510 0.033 0.000 1.041 93 N CA 0.498 53.565 53.050 0.027 0.000 0.900 93 N CB -0.200 38.303 38.487 0.027 0.000 0.961 93 N HN 0.144 nan 8.380 nan 0.000 0.443 94 E N 0.940 121.167 120.200 0.046 0.000 2.442 94 E HA -0.037 4.313 4.350 -0.000 0.000 0.262 94 E C 0.774 177.398 176.600 0.040 0.000 1.004 94 E CA -0.035 56.400 56.400 0.058 0.000 0.928 94 E CB 2.084 31.835 29.700 0.084 0.000 0.937 94 E HN -0.004 nan 8.360 nan 0.000 0.446 95 V N 1.864 121.795 119.914 0.028 0.000 3.471 95 V HA 0.145 4.265 4.120 -0.000 0.000 0.258 95 V C 0.644 176.724 176.094 -0.024 0.000 1.192 95 V CA 0.951 63.248 62.300 -0.005 0.000 1.116 95 V CB 0.092 31.898 31.823 -0.028 0.000 0.792 95 V HN 0.665 nan 8.190 nan 0.000 0.459 96 A N 0.448 123.269 122.820 0.001 0.000 2.406 96 A HA 0.567 4.887 4.320 -0.000 0.000 0.243 96 A C -0.096 177.516 177.584 0.047 0.000 1.082 96 A CA 0.035 52.069 52.037 -0.005 0.000 0.786 96 A CB 0.273 19.361 19.000 0.147 0.000 1.029 96 A HN 0.676 nan 8.150 nan 0.000 0.495 97 Q N 0.133 119.962 119.800 0.049 0.000 2.421 97 Q HA 0.436 4.775 4.340 -0.000 0.000 0.280 97 Q C -1.109 174.951 176.000 0.101 0.000 1.085 97 Q CA -0.974 54.869 55.803 0.066 0.000 0.807 97 Q CB 2.050 30.809 28.738 0.034 0.000 1.405 97 Q HN 0.613 nan 8.270 nan 0.000 0.419 98 I N 1.690 122.326 120.570 0.111 0.000 2.517 98 I HA -0.015 4.155 4.170 -0.000 0.000 0.285 98 I C 0.919 177.112 176.117 0.127 0.000 1.106 98 I CA 0.854 62.243 61.300 0.148 0.000 1.402 98 I CB 0.990 39.091 38.000 0.169 0.000 1.399 98 I HN 0.748 nan 8.210 nan 0.000 0.535 99 S N 4.005 119.762 115.700 0.094 0.000 2.545 99 S HA 0.109 4.578 4.470 -0.000 0.000 0.232 99 S C 0.392 174.919 174.600 -0.122 0.000 1.070 99 S CA 0.255 58.468 58.200 0.023 0.000 0.923 99 S CB 0.411 63.634 63.200 0.039 0.000 0.806 99 S HN 0.782 nan 8.310 nan 0.000 0.506 100 D N -1.345 118.938 120.400 -0.195 0.000 2.643 100 D HA 0.502 5.142 4.640 -0.000 0.000 0.283 100 D C -1.865 174.173 176.300 -0.437 0.000 1.242 100 D CA -0.365 53.287 54.000 -0.580 0.000 0.863 100 D CB 1.801 42.445 40.800 -0.259 0.000 1.382 100 D HN 0.317 nan 8.370 nan 0.000 0.444 101 Y N -1.390 119.038 120.300 0.214 0.000 2.662 101 Y HA 0.627 5.176 4.550 -0.000 0.000 0.334 101 Y C -1.760 174.402 175.900 0.438 0.000 1.185 101 Y CA -1.257 57.049 58.100 0.343 0.000 1.074 101 Y CB 1.241 39.844 38.460 0.237 0.000 1.330 101 Y HN 0.346 nan 8.280 nan 0.000 0.458 102 Y N 2.565 123.225 120.300 0.599 0.000 2.474 102 Y HA 0.563 5.113 4.550 -0.000 0.000 0.326 102 Y C -3.048 173.086 175.900 0.391 0.000 1.160 102 Y CA -2.074 56.282 58.100 0.426 0.000 1.056 102 Y CB 2.724 41.321 38.460 0.228 0.000 1.330 102 Y HN 0.514 nan 8.280 nan 0.000 0.447 103 P HA 0.391 nan 4.420 nan 0.000 0.275 103 P C -1.088 176.178 177.300 -0.056 0.000 1.266 103 P CA -0.143 62.501 63.100 -0.762 0.000 0.793 103 P CB 1.612 33.035 31.700 -0.461 0.000 1.074 104 R N -0.454 119.959 120.500 -0.146 0.000 3.018 104 R HA 0.450 4.790 4.340 -0.000 0.000 0.243 104 R C -0.137 176.163 176.300 0.001 0.000 1.315 104 R CA -1.033 55.083 56.100 0.025 0.000 1.039 104 R CB 0.388 30.756 30.300 0.113 0.000 1.315 104 R HN 0.390 nan 8.270 nan 0.000 0.492 105 N N 1.259 119.962 118.700 0.005 0.000 2.458 105 N HA 0.103 4.842 4.740 -0.000 0.000 0.270 105 N C -0.569 174.956 175.510 0.026 0.000 1.102 105 N CA -0.003 53.051 53.050 0.007 0.000 0.967 105 N CB 1.402 39.882 38.487 -0.011 0.000 1.078 105 N HN 0.515 nan 8.380 nan 0.000 0.471 106 S N 1.199 116.919 115.700 0.032 0.000 2.608 106 S HA 0.550 5.020 4.470 -0.000 0.000 0.291 106 S C 0.324 174.945 174.600 0.035 0.000 1.146 106 S CA -0.924 57.301 58.200 0.042 0.000 1.043 106 S CB 1.047 64.279 63.200 0.053 0.000 1.037 106 S HN 0.387 nan 8.310 nan 0.000 0.520 107 I N 2.784 123.375 120.570 0.034 0.000 2.452 107 I HA 0.162 4.332 4.170 -0.000 0.000 0.287 107 I C 0.017 176.151 176.117 0.029 0.000 1.079 107 I CA -0.350 60.965 61.300 0.025 0.000 1.387 107 I CB 0.262 38.274 38.000 0.021 0.000 1.404 107 I HN 0.611 nan 8.210 nan 0.000 0.522 108 D N 4.526 124.942 120.400 0.026 0.000 2.377 108 D HA 0.408 5.048 4.640 -0.000 0.000 0.245 108 D C 0.347 176.665 176.300 0.029 0.000 1.196 108 D CA 0.052 54.074 54.000 0.036 0.000 0.962 108 D CB 1.372 42.195 40.800 0.038 0.000 1.127 108 D HN 0.615 nan 8.370 nan 0.000 0.471 109 T N -3.243 111.338 114.554 0.045 0.000 2.812 109 T HA 0.716 5.065 4.350 -0.000 0.000 0.294 109 T C -0.969 173.773 174.700 0.071 0.000 1.159 109 T CA -1.021 61.103 62.100 0.039 0.000 1.008 109 T CB 2.544 71.434 68.868 0.037 0.000 1.289 109 T HN 0.532 nan 8.240 nan 0.000 0.514 110 K N 0.170 120.610 120.400 0.067 0.000 2.536 110 K HA 0.609 4.929 4.320 -0.000 0.000 0.269 110 K C -1.469 175.194 176.600 0.106 0.000 0.965 110 K CA -0.989 55.372 56.287 0.124 0.000 0.860 110 K CB 2.315 34.872 32.500 0.094 0.000 1.423 110 K HN 0.739 nan 8.250 nan 0.000 0.438 111 E N 1.030 121.320 120.200 0.151 0.000 2.191 111 E HA 0.272 4.621 4.350 -0.000 0.000 0.274 111 E C -1.665 175.019 176.600 0.141 0.000 0.948 111 E CA -0.882 55.557 56.400 0.065 0.000 0.802 111 E CB 1.861 31.588 29.700 0.044 0.000 1.137 111 E HN 0.448 nan 8.360 nan 0.000 0.397 112 Y N 1.969 122.164 120.300 -0.176 0.000 2.409 112 Y HA 0.415 4.965 4.550 -0.000 0.000 0.343 112 Y C -1.470 174.283 175.900 -0.244 0.000 0.973 112 Y CA -0.946 57.105 58.100 -0.083 0.000 1.064 112 Y CB 0.986 39.393 38.460 -0.088 0.000 1.207 112 Y HN 0.419 nan 8.280 nan 0.000 0.452 113 F N 2.929 122.658 119.950 -0.368 0.000 2.467 113 F HA 0.534 5.061 4.527 -0.000 0.000 0.336 113 F C -0.192 175.427 175.800 -0.301 0.000 1.123 113 F CA -0.620 57.249 58.000 -0.218 0.000 0.964 113 F CB 2.117 41.038 39.000 -0.131 0.000 1.136 113 F HN 0.276 nan 8.300 nan 0.000 0.447 114 S N 1.574 117.298 115.700 0.040 0.000 2.519 114 S HA 0.703 5.172 4.470 -0.000 0.000 0.309 114 S C -0.531 174.117 174.600 0.079 0.000 1.100 114 S CA -0.644 57.586 58.200 0.049 0.000 1.059 114 S CB 1.653 64.911 63.200 0.096 0.000 1.008 114 S HN 0.545 nan 8.310 nan 0.000 0.478 115 T N 3.283 117.879 114.554 0.069 0.000 2.861 115 T HA 0.615 4.965 4.350 -0.000 0.000 0.287 115 T C -1.344 173.390 174.700 0.057 0.000 1.003 115 T CA -0.469 61.667 62.100 0.061 0.000 0.977 115 T CB 1.325 70.218 68.868 0.042 0.000 0.996 115 T HN 0.396 nan 8.240 nan 0.000 0.448 116 L N 3.042 124.305 121.223 0.067 0.000 2.409 116 L HA 0.759 5.099 4.340 -0.000 0.000 0.272 116 L C -0.931 176.000 176.870 0.102 0.000 0.980 116 L CA 0.028 54.919 54.840 0.086 0.000 0.826 116 L CB 2.016 44.154 42.059 0.132 0.000 1.268 116 L HN 0.652 nan 8.230 nan 0.000 0.407 117 T N 4.249 118.843 114.554 0.067 0.000 2.879 117 T HA 0.512 4.862 4.350 -0.000 0.000 0.290 117 T C -1.176 173.530 174.700 0.009 0.000 0.993 117 T CA -0.214 61.922 62.100 0.060 0.000 0.975 117 T CB 0.723 69.589 68.868 -0.004 0.000 0.981 117 T HN 0.297 nan 8.240 nan 0.000 0.439 118 Y N 1.117 121.334 120.300 -0.139 0.000 2.387 118 Y HA 0.714 5.264 4.550 -0.000 0.000 0.330 118 Y C 0.791 176.466 175.900 -0.374 0.000 1.133 118 Y CA -0.375 57.574 58.100 -0.252 0.000 1.152 118 Y CB 2.167 40.479 38.460 -0.246 0.000 1.215 118 Y HN 0.919 nan 8.280 nan 0.000 0.466 119 G N 2.152 110.667 108.800 -0.474 0.000 2.759 119 G HA2 0.608 4.568 3.960 -0.000 0.000 0.297 119 G HA3 0.608 4.568 3.960 -0.000 0.000 0.297 119 G C -2.183 172.349 174.900 -0.613 0.000 1.434 119 G CA -0.634 44.177 45.100 -0.481 0.000 0.980 119 G HN 0.249 nan 8.290 nan 0.000 0.531 120 F N 1.004 120.980 119.950 0.043 0.000 2.603 120 F HA 0.718 5.244 4.527 -0.001 0.000 0.317 120 F C 0.052 175.864 175.800 0.020 0.000 1.066 120 F CA -1.299 56.720 58.000 0.031 0.000 0.941 120 F CB 2.828 41.851 39.000 0.038 0.000 1.291 120 F HN 0.581 nan 8.300 nan 0.000 0.472 121 N N -0.029 118.799 118.700 0.213 0.000 2.635 121 N HA 0.472 5.212 4.740 -0.000 0.000 0.260 121 N C -1.260 174.300 175.510 0.084 0.000 1.078 121 N CA -0.525 52.594 53.050 0.115 0.000 1.012 121 N CB 1.606 40.135 38.487 0.070 0.000 1.677 121 N HN 0.810 nan 8.380 nan 0.000 0.514 122 G N 0.331 109.167 108.800 0.060 0.000 2.705 122 G HA2 0.611 4.571 3.960 -0.000 0.000 0.299 122 G HA3 0.611 4.571 3.960 -0.000 0.000 0.299 122 G C -1.027 173.890 174.900 0.029 0.000 1.315 122 G CA -0.658 44.465 45.100 0.039 0.000 1.045 122 G HN 0.792 nan 8.290 nan 0.000 0.517 123 N N -1.486 117.226 118.700 0.021 0.000 3.343 123 N HA 0.250 4.990 4.740 -0.000 0.000 0.225 123 N C -1.550 173.967 175.510 0.012 0.000 1.096 123 N CA -0.375 52.685 53.050 0.016 0.000 1.040 123 N CB 1.576 40.072 38.487 0.016 0.000 1.611 123 N HN 0.344 nan 8.380 nan 0.000 0.689 124 V N 2.422 122.341 119.914 0.010 0.000 2.435 124 V HA 0.721 4.841 4.120 -0.000 0.000 0.290 124 V C 0.723 176.821 176.094 0.006 0.000 1.030 124 V CA -0.254 62.050 62.300 0.007 0.000 0.881 124 V CB 1.222 33.049 31.823 0.006 0.000 0.983 124 V HN 0.830 nan 8.190 nan 0.000 0.445 125 T N 1.438 115.995 114.554 0.005 0.000 2.762 125 T HA 0.999 5.348 4.350 -0.000 0.000 0.272 125 T C -0.004 174.698 174.700 0.004 0.000 0.982 125 T CA -0.165 61.937 62.100 0.005 0.000 1.013 125 T CB 2.170 71.041 68.868 0.005 0.000 1.309 125 T HN 1.233 nan 8.240 nan 0.000 0.572 126 G N -0.339 108.463 108.800 0.003 0.000 2.348 126 G HA2 0.570 4.530 3.960 -0.000 0.000 0.296 126 G HA3 0.570 4.530 3.960 -0.000 0.000 0.296 126 G C -2.333 172.568 174.900 0.002 0.000 1.258 126 G CA -0.155 44.947 45.100 0.003 0.000 0.868 126 G HN 1.272 nan 8.290 nan 0.000 0.488 127 D N -2.228 118.174 120.400 0.002 0.000 2.728 127 D HA 0.327 4.966 4.640 -0.000 0.000 0.249 127 D C -0.010 176.291 176.300 0.002 0.000 1.225 127 D CA -0.027 53.974 54.000 0.002 0.000 0.748 127 D CB 0.557 41.358 40.800 0.002 0.000 1.326 127 D HN 0.466 nan 8.370 nan 0.000 0.426 128 D N -0.835 119.566 120.400 0.002 0.000 2.411 128 D HA -0.125 4.515 4.640 -0.000 0.000 0.226 128 D C 1.055 177.356 176.300 0.001 0.000 0.988 128 D CA 1.248 55.249 54.000 0.001 0.000 0.938 128 D CB -0.747 40.054 40.800 0.001 0.000 0.883 128 D HN 0.490 nan 8.370 nan 0.000 0.525 129 T N -5.447 109.108 114.554 0.001 0.000 3.092 129 T HA 0.492 4.842 4.350 -0.000 0.000 0.258 129 T C 1.637 176.337 174.700 0.001 0.000 1.031 129 T CA 0.091 62.191 62.100 0.001 0.000 0.925 129 T CB 0.385 69.253 68.868 0.001 0.000 1.036 129 T HN 0.312 nan 8.240 nan 0.000 0.544 130 G N 1.897 110.697 108.800 0.001 0.000 2.268 130 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.240 130 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.240 130 G C 0.101 175.002 174.900 0.001 0.000 1.010 130 G CA 0.198 45.299 45.100 0.001 0.000 0.618 130 G HN 0.870 nan 8.290 nan 0.000 0.516 131 K N 0.901 121.302 120.400 0.001 0.000 2.469 131 K HA 0.364 4.684 4.320 -0.000 0.000 0.274 131 K C -0.152 176.449 176.600 0.002 0.000 0.983 131 K CA 0.158 56.446 56.287 0.002 0.000 0.974 131 K CB 0.092 32.593 32.500 0.002 0.000 0.913 131 K HN 0.124 nan 8.250 nan 0.000 0.493 132 I N 2.757 123.328 120.570 0.002 0.000 2.533 132 I HA 0.329 4.498 4.170 -0.000 0.000 0.290 132 I C 0.464 176.583 176.117 0.003 0.000 1.056 132 I CA -0.439 60.862 61.300 0.002 0.000 1.057 132 I CB 1.246 39.247 38.000 0.002 0.000 1.240 132 I HN 0.866 nan 8.210 nan 0.000 0.423 133 G N 2.962 111.764 108.800 0.003 0.000 2.537 133 G HA2 0.811 4.771 3.960 -0.000 0.000 0.323 133 G HA3 0.811 4.771 3.960 -0.000 0.000 0.323 133 G C -0.760 174.143 174.900 0.004 0.000 1.207 133 G CA -0.819 44.283 45.100 0.004 0.000 0.976 133 G HN 0.812 nan 8.290 nan 0.000 0.487 134 G N -1.194 107.609 108.800 0.005 0.000 2.719 134 G HA2 0.618 4.578 3.960 -0.000 0.000 0.298 134 G HA3 0.618 4.578 3.960 -0.000 0.000 0.298 134 G C -2.114 172.791 174.900 0.008 0.000 1.411 134 G CA -0.447 44.656 45.100 0.006 0.000 0.991 134 G HN 0.901 nan 8.290 nan 0.000 0.509 135 L N 1.638 122.867 121.223 0.010 0.000 2.493 135 L HA 0.798 5.137 4.340 -0.000 0.000 0.265 135 L C -1.280 175.602 176.870 0.019 0.000 0.954 135 L CA -0.790 54.058 54.840 0.014 0.000 0.844 135 L CB 1.870 43.938 42.059 0.015 0.000 1.302 135 L HN 0.514 nan 8.230 nan 0.000 0.405 136 I N 4.285 124.869 120.570 0.023 0.000 2.563 136 I HA 0.658 4.828 4.170 -0.000 0.000 0.285 136 I C -0.196 175.947 176.117 0.045 0.000 1.123 136 I CA -0.397 60.922 61.300 0.032 0.000 1.059 136 I CB 2.005 40.016 38.000 0.017 0.000 1.229 136 I HN 0.753 nan 8.210 nan 0.000 0.442 137 G N 3.922 112.762 108.800 0.068 0.000 2.619 137 G HA2 0.870 4.830 3.960 -0.000 0.000 0.296 137 G HA3 0.870 4.830 3.960 -0.000 0.000 0.296 137 G C -1.550 173.431 174.900 0.135 0.000 1.334 137 G CA -0.496 44.650 45.100 0.077 0.000 0.934 137 G HN 0.701 nan 8.290 nan 0.000 0.476 138 A N 0.240 123.141 122.820 0.135 0.000 2.387 138 A HA 0.963 5.283 4.320 -0.000 0.000 0.298 138 A C -0.462 177.133 177.584 0.017 0.000 1.165 138 A CA -0.637 51.502 52.037 0.169 0.000 0.814 138 A CB 1.871 21.058 19.000 0.311 0.000 1.357 138 A HN 1.569 nan 8.150 nan 0.000 0.443 139 N N -2.056 116.591 118.700 -0.088 0.000 2.636 139 N HA 0.579 5.318 4.740 -0.000 0.000 0.261 139 N C -1.623 173.746 175.510 -0.236 0.000 1.195 139 N CA -0.585 52.389 53.050 -0.127 0.000 0.902 139 N CB 1.676 40.106 38.487 -0.096 0.000 1.627 139 N HN 0.533 nan 8.380 nan 0.000 0.491 140 V N -0.314 119.465 119.914 -0.226 0.000 3.049 140 V HA 0.926 5.045 4.120 -0.000 0.000 0.309 140 V C -0.845 175.140 176.094 -0.181 0.000 1.148 140 V CA -0.665 61.447 62.300 -0.313 0.000 0.990 140 V CB 1.792 33.373 31.823 -0.402 0.000 1.039 140 V HN 1.122 nan 8.190 nan 0.000 0.430 141 S N 2.010 117.619 115.700 -0.152 0.000 2.542 141 S HA 0.798 5.268 4.470 -0.000 0.000 0.276 141 S C -1.580 172.993 174.600 -0.045 0.000 1.148 141 S CA -0.603 57.548 58.200 -0.082 0.000 0.886 141 S CB 1.658 64.818 63.200 -0.066 0.000 1.109 141 S HN 0.469 nan 8.310 nan 0.000 0.458 142 I N 2.182 122.740 120.570 -0.020 0.000 2.382 142 I HA 0.705 4.875 4.170 -0.000 0.000 0.286 142 I C 0.610 176.741 176.117 0.023 0.000 1.002 142 I CA 0.009 61.317 61.300 0.015 0.000 1.135 142 I CB 1.537 39.556 38.000 0.031 0.000 1.288 142 I HN 1.011 nan 8.210 nan 0.000 0.448 143 G N 4.583 113.401 108.800 0.031 0.000 2.420 143 G HA2 0.592 4.551 3.960 -0.000 0.000 0.331 143 G HA3 0.592 4.551 3.960 -0.000 0.000 0.331 143 G C -1.436 173.509 174.900 0.077 0.000 1.168 143 G CA -0.396 44.718 45.100 0.024 0.000 0.936 143 G HN 0.738 nan 8.290 nan 0.000 0.479 144 H N -0.271 118.758 119.070 -0.068 0.000 2.934 144 H HA 0.612 5.168 4.556 -0.000 0.000 0.340 144 H C -1.521 173.700 175.328 -0.179 0.000 1.008 144 H CA -0.640 55.313 56.048 -0.159 0.000 1.317 144 H CB 2.111 31.835 29.762 -0.064 0.000 1.670 144 H HN 0.390 nan 8.280 nan 0.000 0.516 145 T N 5.781 120.378 114.554 0.072 0.000 2.848 145 T HA 0.276 4.626 4.350 -0.000 0.000 0.285 145 T C -0.908 173.889 174.700 0.161 0.000 0.995 145 T CA -0.684 61.452 62.100 0.060 0.000 0.970 145 T CB 1.520 70.337 68.868 -0.085 0.000 0.976 145 T HN 0.504 nan 8.240 nan 0.000 0.441 146 L N 3.304 124.676 121.223 0.247 0.000 2.322 146 L HA 0.751 5.091 4.340 -0.000 0.000 0.281 146 L C -0.523 176.561 176.870 0.358 0.000 1.014 146 L CA -0.365 54.698 54.840 0.372 0.000 0.815 146 L CB 1.144 43.480 42.059 0.463 0.000 1.247 146 L HN 0.527 nan 8.230 nan 0.000 0.421 147 K N 4.622 125.261 120.400 0.398 0.000 2.426 147 K HA 0.558 4.878 4.320 -0.000 0.000 0.254 147 K C -2.134 174.693 176.600 0.377 0.000 0.936 147 K CA -0.608 55.864 56.287 0.309 0.000 0.801 147 K CB 1.396 34.066 32.500 0.283 0.000 1.139 147 K HN 0.691 nan 8.250 nan 0.000 0.424 148 Y N -0.211 120.139 120.300 0.084 0.000 2.482 148 Y HA 0.431 4.981 4.550 -0.001 0.000 0.334 148 Y C -1.369 174.555 175.900 0.041 0.000 1.091 148 Y CA -1.319 56.819 58.100 0.064 0.000 1.027 148 Y CB 0.572 39.069 38.460 0.061 0.000 1.306 148 Y HN 0.082 nan 8.280 nan 0.000 0.446 149 V N 4.315 124.274 119.914 0.076 0.000 2.607 149 V HA 0.408 4.528 4.120 -0.000 0.000 0.289 149 V C -0.523 175.595 176.094 0.040 0.000 1.053 149 V CA -0.436 61.867 62.300 0.005 0.000 0.996 149 V CB 1.144 32.990 31.823 0.039 0.000 0.995 149 V HN 0.844 nan 8.190 nan 0.000 0.476 150 Q N 4.827 124.618 119.800 -0.016 0.000 2.269 150 Q HA 0.527 4.866 4.340 -0.000 0.000 0.263 150 Q C -2.867 173.129 176.000 -0.006 0.000 0.983 150 Q CA -1.670 54.141 55.803 0.013 0.000 0.777 150 Q CB 2.133 30.876 28.738 0.008 0.000 1.273 150 Q HN 0.572 nan 8.270 nan 0.000 0.440 151 P HA 0.124 nan 4.420 nan 0.000 0.274 151 P C -0.407 176.892 177.300 -0.002 0.000 1.237 151 P CA -0.214 62.908 63.100 0.036 0.000 0.793 151 P CB 1.186 32.931 31.700 0.074 0.000 0.977 152 D N -0.214 120.218 120.400 0.054 0.000 2.144 152 D HA -0.004 4.636 4.640 -0.000 0.000 0.199 152 D C 0.160 176.395 176.300 -0.107 0.000 0.984 152 D CA 1.522 55.520 54.000 -0.004 0.000 0.834 152 D CB -0.187 40.762 40.800 0.249 0.000 0.955 152 D HN 0.292 nan 8.370 nan 0.000 0.465 153 F N -0.193 119.740 119.950 -0.028 0.000 2.576 153 F HA 0.380 4.907 4.527 -0.000 0.000 0.313 153 F C 0.144 175.952 175.800 0.013 0.000 1.078 153 F CA -1.026 56.983 58.000 0.016 0.000 0.921 153 F CB 1.756 40.813 39.000 0.096 0.000 1.232 153 F HN -0.543 nan 8.300 nan 0.000 0.459 154 K N 0.938 121.443 120.400 0.174 0.000 2.138 154 K HA 0.606 4.926 4.320 -0.000 0.000 0.263 154 K C -0.908 175.770 176.600 0.131 0.000 0.965 154 K CA -0.794 55.564 56.287 0.118 0.000 0.868 154 K CB 1.653 34.193 32.500 0.065 0.000 1.083 154 K HN 0.484 nan 8.250 nan 0.000 0.443 155 T N 3.402 118.024 114.554 0.114 0.000 2.753 155 T HA 0.418 4.767 4.350 -0.000 0.000 0.297 155 T C -0.077 174.680 174.700 0.094 0.000 0.981 155 T CA -0.486 61.685 62.100 0.118 0.000 0.956 155 T CB -0.029 68.937 68.868 0.162 0.000 0.936 155 T HN 0.329 nan 8.240 nan 0.000 0.463 156 I N 3.407 124.019 120.570 0.070 0.000 2.474 156 I HA 0.424 4.594 4.170 -0.000 0.000 0.294 156 I C -0.520 175.562 176.117 -0.058 0.000 1.005 156 I CA -1.255 60.053 61.300 0.013 0.000 1.113 156 I CB 2.037 40.031 38.000 -0.009 0.000 1.289 156 I HN 0.369 nan 8.210 nan 0.000 0.436 157 L N 6.202 127.337 121.223 -0.146 0.000 2.278 157 L HA 0.333 4.672 4.340 -0.000 0.000 0.287 157 L C 0.043 176.672 176.870 -0.402 0.000 1.072 157 L CA 0.261 54.839 54.840 -0.437 0.000 0.819 157 L CB 0.390 42.215 42.059 -0.388 0.000 1.176 157 L HN 0.501 nan 8.230 nan 0.000 0.435 158 E N 2.935 122.847 120.200 -0.479 0.000 2.360 158 E HA 0.121 4.471 4.350 -0.000 0.000 0.269 158 E C -0.067 176.310 176.600 -0.372 0.000 1.022 158 E CA -0.308 55.890 56.400 -0.337 0.000 0.887 158 E CB 0.603 30.133 29.700 -0.284 0.000 0.990 158 E HN 0.682 nan 8.360 nan 0.000 0.426 159 S N 5.270 120.818 115.700 -0.253 0.000 3.106 159 S HA -0.017 4.453 4.470 -0.000 0.000 0.363 159 S C -1.703 172.742 174.600 -0.258 0.000 1.191 159 S CA -0.659 57.406 58.200 -0.224 0.000 1.191 159 S CB -0.543 62.574 63.200 -0.139 0.000 0.884 159 S HN 0.388 nan 8.310 nan 0.000 0.526 160 P HA 0.417 nan 4.420 nan 0.000 0.278 160 P C -0.057 177.159 177.300 -0.141 0.000 1.266 160 P CA -0.486 62.425 63.100 -0.315 0.000 0.807 160 P CB 1.175 32.525 31.700 -0.583 0.000 1.094 161 T N -3.344 111.163 114.554 -0.078 0.000 2.645 161 T HA 0.302 4.652 4.350 -0.000 0.000 0.273 161 T C 0.608 175.326 174.700 0.029 0.000 0.960 161 T CA -0.434 61.655 62.100 -0.017 0.000 1.051 161 T CB 0.446 69.302 68.868 -0.020 0.000 1.366 161 T HN 0.417 nan 8.240 nan 0.000 0.536 162 D N -0.647 119.775 120.400 0.036 0.000 2.340 162 D HA 0.107 4.747 4.640 -0.000 0.000 0.220 162 D C 0.983 177.316 176.300 0.054 0.000 1.039 162 D CA 0.072 54.105 54.000 0.055 0.000 0.866 162 D CB 0.131 40.955 40.800 0.041 0.000 0.913 162 D HN 0.315 nan 8.370 nan 0.000 0.523 163 K N 0.057 120.480 120.400 0.039 0.000 2.435 163 K HA 0.150 4.469 4.320 -0.000 0.000 0.199 163 K C 0.698 177.321 176.600 0.040 0.000 1.153 163 K CA 0.348 56.661 56.287 0.043 0.000 0.974 163 K CB 1.430 33.949 32.500 0.032 0.000 0.997 163 K HN 0.407 nan 8.250 nan 0.000 0.547 164 K N -0.557 119.849 120.400 0.011 0.000 2.512 164 K HA 0.640 4.960 4.320 -0.000 0.000 0.263 164 K C -1.182 175.366 176.600 -0.085 0.000 0.966 164 K CA -0.899 55.380 56.287 -0.013 0.000 0.851 164 K CB 2.631 35.118 32.500 -0.022 0.000 1.395 164 K HN -0.198 nan 8.250 nan 0.000 0.440 165 V N -0.360 119.474 119.914 -0.133 0.000 3.147 165 V HA 0.850 4.970 4.120 -0.000 0.000 0.299 165 V C -1.464 174.395 176.094 -0.391 0.000 1.302 165 V CA 0.248 62.339 62.300 -0.349 0.000 1.015 165 V CB 2.106 33.711 31.823 -0.363 0.000 1.086 165 V HN 1.180 nan 8.190 nan 0.000 0.437 166 G N 3.400 111.791 108.800 -0.682 0.000 2.646 166 G HA2 0.626 4.585 3.960 -0.000 0.000 0.291 166 G HA3 0.626 4.585 3.960 -0.000 0.000 0.291 166 G C -2.172 172.265 174.900 -0.770 0.000 1.445 166 G CA -0.525 44.278 45.100 -0.495 0.000 0.814 166 G HN 0.717 nan 8.290 nan 0.000 0.495 167 W N 0.737 121.861 121.300 -0.294 0.000 2.915 167 W HA 0.533 5.193 4.660 -0.001 0.000 0.337 167 W C -0.443 175.947 176.519 -0.215 0.000 1.102 167 W CA -0.848 56.242 57.345 -0.425 0.000 1.224 167 W CB 2.660 31.459 29.460 -1.101 0.000 1.416 167 W HN 0.694 nan 8.180 nan 0.000 0.503 168 K N 0.532 120.965 120.400 0.054 0.000 2.397 168 K HA 0.684 5.004 4.320 -0.000 0.000 0.253 168 K C -1.407 175.252 176.600 0.097 0.000 0.932 168 K CA -0.829 55.509 56.287 0.085 0.000 0.795 168 K CB 2.203 34.730 32.500 0.045 0.000 1.159 168 K HN 0.132 nan 8.250 nan 0.000 0.424 169 V N 5.191 125.173 119.914 0.114 0.000 2.313 169 V HA 0.313 4.432 4.120 -0.000 0.000 0.278 169 V C -0.043 176.252 176.094 0.336 0.000 1.017 169 V CA -0.706 61.651 62.300 0.095 0.000 0.823 169 V CB 0.357 31.962 31.823 -0.364 0.000 1.010 169 V HN 0.811 nan 8.190 nan 0.000 0.443 170 I N 1.471 122.224 120.570 0.305 0.000 2.460 170 I HA 0.624 4.794 4.170 -0.000 0.000 0.298 170 I C -0.234 175.946 176.117 0.105 0.000 0.989 170 I CA -0.755 60.705 61.300 0.266 0.000 1.173 170 I CB 1.427 39.503 38.000 0.125 0.000 1.338 170 I HN 0.461 nan 8.210 nan 0.000 0.456 171 F N 5.587 125.355 119.950 -0.304 0.000 2.578 171 F HA 0.092 4.619 4.527 -0.001 0.000 0.376 171 F C 0.906 176.541 175.800 -0.275 0.000 1.085 171 F CA 0.503 58.031 58.000 -0.787 0.000 1.260 171 F CB 0.495 39.291 39.000 -0.341 0.000 1.095 171 F HN 0.787 nan 8.300 nan 0.000 0.573 172 N N 3.043 121.205 118.700 -0.895 0.000 2.530 172 N HA 0.122 4.861 4.740 -0.000 0.000 0.216 172 N C -1.183 173.942 175.510 -0.641 0.000 1.031 172 N CA 0.927 53.682 53.050 -0.492 0.000 1.063 172 N CB 0.104 38.416 38.487 -0.292 0.000 1.346 172 N HN 0.788 nan 8.380 nan 0.000 0.515 173 N N -1.011 117.168 118.700 -0.868 0.000 2.961 173 N HA 0.288 5.028 4.740 -0.000 0.000 0.245 173 N C -1.695 173.546 175.510 -0.448 0.000 1.404 173 N CA -0.663 52.058 53.050 -0.548 0.000 0.880 173 N CB 1.344 39.731 38.487 -0.165 0.000 1.461 173 N HN 0.191 nan 8.380 nan 0.000 0.510 174 M N 0.809 120.357 119.600 -0.088 0.000 2.421 174 M HA 0.486 4.966 4.480 -0.000 0.000 0.287 174 M C -1.691 174.649 176.300 0.067 0.000 1.183 174 M CA -0.872 54.449 55.300 0.036 0.000 0.916 174 M CB 2.141 34.884 32.600 0.238 0.000 1.701 174 M HN 0.418 nan 8.290 nan 0.000 0.470 175 V N 3.883 123.830 119.914 0.055 0.000 2.555 175 V HA 0.242 4.362 4.120 -0.000 0.000 0.286 175 V C -0.018 176.156 176.094 0.134 0.000 1.044 175 V CA -0.320 62.017 62.300 0.060 0.000 1.026 175 V CB 0.995 32.842 31.823 0.041 0.000 0.981 175 V HN 0.769 nan 8.190 nan 0.000 0.480 176 N N 4.213 123.035 118.700 0.204 0.000 2.564 176 N HA 0.221 4.961 4.740 -0.000 0.000 0.248 176 N C -0.195 175.428 175.510 0.188 0.000 0.986 176 N CA -0.414 52.763 53.050 0.211 0.000 0.921 176 N CB 0.791 39.452 38.487 0.290 0.000 1.136 176 N HN 0.738 nan 8.380 nan 0.000 0.509 177 Q N 2.875 122.753 119.800 0.130 0.000 2.447 177 Q HA -0.288 4.051 4.340 -0.000 0.000 0.348 177 Q C -0.518 175.646 176.000 0.274 0.000 1.421 177 Q CA 0.815 56.693 55.803 0.125 0.000 0.978 177 Q CB -1.655 27.099 28.738 0.027 0.000 1.191 177 Q HN 0.847 nan 8.270 nan 0.000 0.371 178 N N -2.936 115.905 118.700 0.235 0.000 2.753 178 N HA -0.226 4.514 4.740 -0.000 0.000 0.251 178 N C -0.742 174.933 175.510 0.275 0.000 1.097 178 N CA 1.217 54.402 53.050 0.224 0.000 0.786 178 N CB -0.586 38.019 38.487 0.198 0.000 1.137 178 N HN 0.491 nan 8.380 nan 0.000 0.566 179 W N -0.076 121.205 121.300 -0.031 0.000 2.850 179 W HA 0.675 5.334 4.660 -0.001 0.000 0.349 179 W C 1.050 177.398 176.519 -0.286 0.000 1.133 179 W CA 0.944 58.236 57.345 -0.088 0.000 1.117 179 W CB 0.492 29.967 29.460 0.026 0.000 1.442 179 W HN 0.143 nan 8.180 nan 0.000 0.575 180 G N 0.893 109.515 108.800 -0.296 0.000 2.520 180 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.248 180 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.248 180 G C -2.048 172.634 174.900 -0.362 0.000 1.161 180 G CA -0.406 44.244 45.100 -0.751 0.000 0.946 180 G HN 0.525 nan 8.290 nan 0.000 0.565 181 P HA 0.531 nan 4.420 nan 0.000 0.273 181 P C -1.159 175.907 177.300 -0.390 0.000 1.250 181 P CA 0.121 63.049 63.100 -0.285 0.000 0.793 181 P CB 0.352 31.970 31.700 -0.138 0.000 1.011 182 Y N -0.441 119.868 120.300 0.016 0.000 2.549 182 Y HA 0.440 4.990 4.550 -0.001 0.000 0.339 182 Y C 0.709 176.652 175.900 0.071 0.000 1.053 182 Y CA -0.293 57.821 58.100 0.023 0.000 1.105 182 Y CB 1.429 39.861 38.460 -0.047 0.000 1.258 182 Y HN 0.447 nan 8.280 nan 0.000 0.478 183 D N -1.699 118.882 120.400 0.301 0.000 2.798 183 D HA 0.324 4.964 4.640 -0.000 0.000 0.308 183 D C 0.129 176.615 176.300 0.310 0.000 1.187 183 D CA -0.876 53.340 54.000 0.360 0.000 1.033 183 D CB 0.682 41.631 40.800 0.247 0.000 1.445 183 D HN 0.369 nan 8.370 nan 0.000 0.550 184 R N -0.623 120.096 120.500 0.365 0.000 2.328 184 R HA 0.020 4.360 4.340 -0.000 0.000 0.207 184 R C -0.152 176.306 176.300 0.263 0.000 1.056 184 R CA 0.934 57.225 56.100 0.317 0.000 1.016 184 R CB -0.120 30.382 30.300 0.336 0.000 0.872 184 R HN 0.435 nan 8.270 nan 0.000 0.471 185 D N -0.545 120.001 120.400 0.243 0.000 2.500 185 D HA 0.067 4.707 4.640 -0.000 0.000 0.217 185 D C -0.272 176.198 176.300 0.283 0.000 1.159 185 D CA 0.089 54.225 54.000 0.227 0.000 0.828 185 D CB 0.602 41.502 40.800 0.166 0.000 1.039 185 D HN -0.111 nan 8.370 nan 0.000 0.512 186 S N 1.203 117.079 115.700 0.294 0.000 2.575 186 S HA -0.020 4.450 4.470 -0.000 0.000 0.295 186 S C -0.358 174.479 174.600 0.396 0.000 1.267 186 S CA 0.132 58.527 58.200 0.325 0.000 1.074 186 S CB 0.763 64.181 63.200 0.363 0.000 0.829 186 S HN 0.295 nan 8.310 nan 0.000 0.497 187 W N 4.625 126.017 121.300 0.154 0.000 2.957 187 W HA 0.341 5.001 4.660 -0.001 0.000 0.336 187 W C -1.299 175.303 176.519 0.139 0.000 1.087 187 W CA -0.636 56.787 57.345 0.129 0.000 1.235 187 W CB 1.455 30.975 29.460 0.099 0.000 1.399 187 W HN 0.560 nan 8.180 nan 0.000 0.480 188 N N 6.430 124.767 118.700 -0.605 0.000 2.399 188 N HA 0.292 5.032 4.740 -0.000 0.000 0.284 188 N C -2.106 173.080 175.510 -0.540 0.000 1.025 188 N CA -1.618 51.246 53.050 -0.311 0.000 0.885 188 N CB 2.851 41.285 38.487 -0.087 0.000 1.339 188 N HN -0.006 nan 8.380 nan 0.000 0.487 189 P HA -0.180 nan 4.420 nan 0.000 0.216 189 P C 1.322 178.531 177.300 -0.153 0.000 1.154 189 P CA 1.138 64.239 63.100 0.002 0.000 0.865 189 P CB 0.518 32.259 31.700 0.067 0.000 0.789 190 V N -2.494 117.273 119.914 -0.246 0.000 2.302 190 V HA -0.174 3.945 4.120 -0.000 0.000 0.243 190 V C 1.921 177.616 176.094 -0.665 0.000 1.036 190 V CA 1.777 63.786 62.300 -0.486 0.000 1.020 190 V CB -1.391 30.023 31.823 -0.682 0.000 0.657 190 V HN 0.044 nan 8.190 nan 0.000 0.453 191 Y N 0.363 120.492 120.300 -0.286 0.000 2.478 191 Y HA 0.527 5.077 4.550 -0.000 0.000 0.261 191 Y C 1.702 177.321 175.900 -0.468 0.000 1.127 191 Y CA 0.401 58.319 58.100 -0.303 0.000 1.288 191 Y CB -0.124 38.207 38.460 -0.215 0.000 1.084 191 Y HN 0.355 nan 8.280 nan 0.000 0.530 192 G N 1.120 109.459 108.800 -0.769 0.000 2.514 192 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.265 192 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.265 192 G C -0.364 174.096 174.900 -0.733 0.000 1.150 192 G CA -0.079 44.085 45.100 -1.560 0.000 0.959 192 G HN 0.319 nan 8.290 nan 0.000 0.556 193 N N 1.843 120.390 118.700 -0.255 0.000 2.420 193 N HA 0.352 5.092 4.740 -0.000 0.000 0.249 193 N C 0.996 176.499 175.510 -0.013 0.000 1.033 193 N CA 0.094 53.166 53.050 0.035 0.000 0.944 193 N CB 0.941 39.609 38.487 0.302 0.000 1.113 193 N HN 0.612 nan 8.380 nan 0.000 0.502 194 Q N 3.553 123.163 119.800 -0.316 0.000 2.247 194 Q HA 0.115 4.454 4.340 -0.000 0.000 0.205 194 Q C 1.642 177.198 176.000 -0.740 0.000 0.896 194 Q CA -0.271 55.226 55.803 -0.510 0.000 0.950 194 Q CB 0.678 28.967 28.738 -0.748 0.000 1.054 194 Q HN 0.629 nan 8.270 nan 0.000 0.482 195 L N -0.070 120.774 121.223 -0.631 0.000 1.965 195 L HA -0.231 4.108 4.340 -0.000 0.000 0.226 195 L C 0.705 177.012 176.870 -0.939 0.000 1.083 195 L CA 1.778 56.115 54.840 -0.839 0.000 0.790 195 L CB 0.009 41.417 42.059 -1.085 0.000 0.898 195 L HN 0.305 nan 8.230 nan 0.000 0.439 196 F N -1.134 118.350 119.950 -0.778 0.000 2.750 196 F HA 0.279 4.806 4.527 -0.000 0.000 0.297 196 F C 0.701 176.436 175.800 -0.107 0.000 1.138 196 F CA -0.286 57.430 58.000 -0.473 0.000 1.346 196 F CB -0.170 38.449 39.000 -0.636 0.000 0.965 196 F HN 0.035 nan 8.300 nan 0.000 0.514 197 M N 1.212 120.822 119.600 0.017 0.000 2.162 197 M HA 0.143 4.622 4.480 -0.000 0.000 0.356 197 M C 1.287 177.533 176.300 -0.091 0.000 1.303 197 M CA 0.070 55.366 55.300 -0.007 0.000 1.116 197 M CB 1.085 33.655 32.600 -0.050 0.000 1.632 197 M HN 0.221 nan 8.290 nan 0.000 0.469 198 K N 2.699 123.027 120.400 -0.120 0.000 1.995 198 K HA 0.016 4.336 4.320 -0.000 0.000 0.207 198 K C 0.314 176.828 176.600 -0.144 0.000 1.041 198 K CA 1.561 57.783 56.287 -0.108 0.000 0.942 198 K CB 0.140 32.580 32.500 -0.100 0.000 0.731 198 K HN 0.834 nan 8.250 nan 0.000 0.439 199 T N -1.949 112.510 114.554 -0.157 0.000 2.912 199 T HA 0.393 4.742 4.350 -0.000 0.000 0.288 199 T C 0.617 175.321 174.700 0.007 0.000 1.030 199 T CA -0.929 61.122 62.100 -0.082 0.000 1.020 199 T CB 2.166 71.034 68.868 -0.000 0.000 1.056 199 T HN 0.123 nan 8.240 nan 0.000 0.480 200 R N 0.740 121.254 120.500 0.023 0.000 2.112 200 R HA 0.169 4.509 4.340 -0.000 0.000 0.216 200 R C 1.140 177.710 176.300 0.450 0.000 1.080 200 R CA 0.647 56.827 56.100 0.134 0.000 0.996 200 R CB 0.045 30.212 30.300 -0.221 0.000 0.902 200 R HN 0.599 nan 8.270 nan 0.000 0.449 201 N N 0.014 118.937 118.700 0.371 0.000 2.159 201 N HA 0.052 4.792 4.740 -0.000 0.000 0.217 201 N C 0.254 176.019 175.510 0.426 0.000 1.223 201 N CA 0.082 53.382 53.050 0.417 0.000 0.896 201 N CB 1.209 39.845 38.487 0.249 0.000 1.064 201 N HN 0.079 nan 8.380 nan 0.000 0.518 202 G N 1.511 110.563 108.800 0.419 0.000 2.257 202 G HA2 0.028 3.988 3.960 -0.000 0.000 0.235 202 G HA3 0.028 3.988 3.960 -0.000 0.000 0.235 202 G C 0.425 175.503 174.900 0.297 0.000 1.225 202 G CA 0.028 45.304 45.100 0.293 0.000 0.878 202 G HN 0.190 nan 8.290 nan 0.000 0.505 203 S N 2.952 118.695 115.700 0.071 0.000 2.891 203 S HA 0.525 4.995 4.470 -0.000 0.000 0.186 203 S C 0.377 174.951 174.600 -0.042 0.000 1.401 203 S CA -0.763 57.374 58.200 -0.105 0.000 1.035 203 S CB -0.030 63.078 63.200 -0.153 0.000 1.293 203 S HN 0.769 nan 8.310 nan 0.000 0.493 204 M N -0.508 119.134 119.600 0.070 0.000 2.846 204 M HA 0.644 5.124 4.480 -0.000 0.000 0.282 204 M C -1.234 175.129 176.300 0.106 0.000 1.266 204 M CA -0.798 54.527 55.300 0.042 0.000 0.766 204 M CB 0.546 33.154 32.600 0.013 0.000 1.739 204 M HN 0.017 nan 8.290 nan 0.000 0.442 205 K N 0.495 120.920 120.400 0.042 0.000 2.355 205 K HA 0.405 4.724 4.320 -0.000 0.000 0.270 205 K C 1.208 177.805 176.600 -0.004 0.000 1.003 205 K CA 0.365 56.688 56.287 0.061 0.000 0.957 205 K CB 0.936 33.451 32.500 0.025 0.000 0.939 205 K HN 0.730 nan 8.250 nan 0.000 0.482 206 A N 2.579 125.439 122.820 0.067 0.000 1.865 206 A HA -0.229 4.090 4.320 -0.000 0.000 0.217 206 A C 2.177 179.561 177.584 -0.333 0.000 1.191 206 A CA 2.241 54.137 52.037 -0.234 0.000 0.623 206 A CB -0.880 18.178 19.000 0.096 0.000 0.826 206 A HN 0.849 nan 8.150 nan 0.000 0.444 207 A N -0.821 121.979 122.820 -0.033 0.000 2.131 207 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 207 A C 1.283 178.927 177.584 0.099 0.000 1.158 207 A CA 1.852 53.975 52.037 0.144 0.000 0.665 207 A CB -0.416 18.659 19.000 0.124 0.000 0.795 207 A HN 0.444 nan 8.150 nan 0.000 0.460 208 D N -1.393 118.965 120.400 -0.071 0.000 2.363 208 D HA 0.050 4.689 4.640 -0.000 0.000 0.214 208 D C 0.765 176.952 176.300 -0.188 0.000 1.093 208 D CA 0.078 54.039 54.000 -0.065 0.000 0.837 208 D CB -0.235 40.539 40.800 -0.044 0.000 0.948 208 D HN 0.603 nan 8.370 nan 0.000 0.507 209 N N 0.026 118.447 118.700 -0.465 0.000 2.273 209 N HA 0.039 4.778 4.740 -0.000 0.000 0.231 209 N C -0.609 174.579 175.510 -0.536 0.000 1.134 209 N CA -0.205 52.480 53.050 -0.608 0.000 0.856 209 N CB 0.361 38.164 38.487 -1.139 0.000 1.068 209 N HN -0.148 nan 8.380 nan 0.000 0.510 210 F N 0.914 120.802 119.950 -0.104 0.000 2.397 210 F HA 0.314 4.841 4.527 0.000 0.000 0.331 210 F C 0.462 176.289 175.800 0.045 0.000 1.090 210 F CA -0.859 57.141 58.000 -0.001 0.000 1.065 210 F CB 0.691 39.695 39.000 0.008 0.000 1.184 210 F HN -0.107 nan 8.300 nan 0.000 0.499 211 L N 2.946 124.358 121.223 0.315 0.000 2.525 211 L HA 0.006 4.345 4.340 -0.000 0.000 0.278 211 L C 0.292 177.278 176.870 0.193 0.000 1.218 211 L CA 0.163 55.130 54.840 0.212 0.000 0.878 211 L CB -0.194 42.013 42.059 0.247 0.000 1.127 211 L HN 0.485 nan 8.230 nan 0.000 0.492 212 D N 7.219 127.677 120.400 0.097 0.000 2.450 212 D HA 0.014 4.654 4.640 -0.000 0.000 0.247 212 D C -1.572 174.702 176.300 -0.043 0.000 1.162 212 D CA -1.439 52.593 54.000 0.053 0.000 0.879 212 D CB 1.280 42.098 40.800 0.030 0.000 1.163 212 D HN 0.422 nan 8.370 nan 0.000 0.472 213 P HA -0.185 nan 4.420 nan 0.000 0.218 213 P C 0.706 177.896 177.300 -0.184 0.000 1.146 213 P CA 0.883 63.762 63.100 -0.369 0.000 0.813 213 P CB 0.387 31.899 31.700 -0.312 0.000 0.778 214 N N -0.012 118.639 118.700 -0.080 0.000 2.381 214 N HA -0.091 4.649 4.740 -0.000 0.000 0.182 214 N C 1.537 177.037 175.510 -0.018 0.000 1.025 214 N CA 0.914 53.941 53.050 -0.038 0.000 0.888 214 N CB -0.368 38.109 38.487 -0.016 0.000 0.965 214 N HN 0.304 nan 8.380 nan 0.000 0.438 215 K N -0.102 120.290 120.400 -0.013 0.000 2.417 215 K HA 0.281 4.600 4.320 -0.000 0.000 0.196 215 K C -0.081 176.542 176.600 0.039 0.000 1.023 215 K CA -0.212 56.086 56.287 0.019 0.000 1.122 215 K CB 0.445 32.962 32.500 0.029 0.000 0.850 215 K HN 0.063 nan 8.250 nan 0.000 0.521 216 A N -0.133 122.693 122.820 0.010 0.000 2.387 216 A HA 0.393 4.713 4.320 -0.000 0.000 0.298 216 A C -0.588 177.044 177.584 0.081 0.000 1.165 216 A CA -0.608 51.469 52.037 0.067 0.000 0.814 216 A CB 1.267 20.282 19.000 0.024 0.000 1.357 216 A HN 0.062 nan 8.150 nan 0.000 0.443 217 S N 0.108 115.926 115.700 0.196 0.000 2.593 217 S HA 0.072 4.542 4.470 -0.000 0.000 0.300 217 S C 1.564 176.254 174.600 0.151 0.000 1.267 217 S CA 0.371 58.712 58.200 0.235 0.000 1.065 217 S CB 0.065 63.547 63.200 0.470 0.000 0.807 217 S HN 1.684 nan 8.310 nan 0.000 0.499 218 S N 5.079 120.836 115.700 0.095 0.000 2.442 218 S HA -0.095 4.375 4.470 -0.000 0.000 0.236 218 S C 1.566 176.204 174.600 0.062 0.000 1.007 218 S CA 0.762 58.990 58.200 0.046 0.000 0.965 218 S CB -0.405 62.807 63.200 0.021 0.000 0.773 218 S HN 0.653 nan 8.310 nan 0.000 0.504 219 L N 1.170 122.440 121.223 0.078 0.000 2.201 219 L HA 0.147 4.487 4.340 -0.000 0.000 0.212 219 L C 2.356 179.406 176.870 0.300 0.000 1.105 219 L CA 1.083 55.950 54.840 0.045 0.000 0.775 219 L CB -0.811 41.075 42.059 -0.288 0.000 0.913 219 L HN 0.337 nan 8.230 nan 0.000 0.440 220 L N -1.422 120.006 121.223 0.341 0.000 2.083 220 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 220 L C 2.396 179.426 176.870 0.266 0.000 1.083 220 L CA 1.518 56.591 54.840 0.388 0.000 0.752 220 L CB -0.583 41.621 42.059 0.243 0.000 0.899 220 L HN 0.454 nan 8.230 nan 0.000 0.433 221 S N -2.364 113.407 115.700 0.118 0.000 2.583 221 S HA 0.023 4.492 4.470 -0.000 0.000 0.203 221 S C 1.960 176.628 174.600 0.114 0.000 0.952 221 S CA 0.387 58.647 58.200 0.100 0.000 0.887 221 S CB -0.172 63.017 63.200 -0.018 0.000 0.857 221 S HN 0.115 nan 8.310 nan 0.000 0.611 222 S N 1.290 117.028 115.700 0.064 0.000 2.399 222 S HA 0.401 4.871 4.470 -0.000 0.000 0.231 222 S C 1.123 175.758 174.600 0.058 0.000 1.022 222 S CA 0.950 59.178 58.200 0.047 0.000 0.983 222 S CB -0.934 62.272 63.200 0.009 0.000 0.803 222 S HN 1.286 nan 8.310 nan 0.000 0.480 223 G N 0.252 109.093 108.800 0.068 0.000 2.408 223 G HA2 0.109 4.069 3.960 -0.000 0.000 0.682 223 G HA3 0.109 4.069 3.960 -0.000 0.000 0.682 223 G C -1.266 173.534 174.900 -0.167 0.000 1.303 223 G CA -0.719 44.391 45.100 0.017 0.000 0.966 223 G HN 0.281 nan 8.290 nan 0.000 0.560 224 F N 0.845 120.427 119.950 -0.614 0.000 2.495 224 F HA 0.787 5.314 4.527 -0.000 0.000 0.327 224 F C 0.079 175.622 175.800 -0.429 0.000 1.103 224 F CA -0.770 56.812 58.000 -0.697 0.000 0.949 224 F CB 2.420 40.621 39.000 -1.332 0.000 1.142 224 F HN 0.492 nan 8.300 nan 0.000 0.457 225 S N 7.247 122.170 115.700 -1.294 0.000 2.461 225 S HA 0.420 4.890 4.470 -0.000 0.000 0.322 225 S C -2.614 171.087 174.600 -1.499 0.000 1.063 225 S CA -1.153 56.425 58.200 -1.037 0.000 1.120 225 S CB 0.865 63.731 63.200 -0.557 0.000 0.968 225 S HN 0.403 nan 8.310 nan 0.000 0.467 226 P HA 0.214 nan 4.420 nan 0.000 0.269 226 P C -0.509 176.165 177.300 -1.043 0.000 1.209 226 P CA 0.034 62.374 63.100 -1.267 0.000 0.776 226 P CB 0.403 31.634 31.700 -0.782 0.000 0.876 227 D N 2.303 121.915 120.400 -1.312 0.000 2.978 227 D HA 0.237 4.877 4.640 -0.000 0.000 0.268 227 D C -1.459 174.473 176.300 -0.612 0.000 1.252 227 D CA -0.230 53.354 54.000 -0.693 0.000 0.771 227 D CB -0.495 40.053 40.800 -0.420 0.000 1.361 227 D HN 0.107 nan 8.370 nan 0.000 0.558 228 F N 0.623 120.327 119.950 -0.410 0.000 2.507 228 F HA 0.816 5.343 4.527 -0.001 0.000 0.327 228 F C 0.703 176.295 175.800 -0.345 0.000 1.068 228 F CA -1.407 56.165 58.000 -0.713 0.000 0.965 228 F CB 2.005 39.998 39.000 -1.678 0.000 1.192 228 F HN 0.089 nan 8.300 nan 0.000 0.476 229 A N 1.295 124.159 122.820 0.074 0.000 2.343 229 A HA 0.789 5.109 4.320 -0.000 0.000 0.316 229 A C -0.875 176.969 177.584 0.433 0.000 1.104 229 A CA -0.547 51.630 52.037 0.232 0.000 0.768 229 A CB 1.310 20.452 19.000 0.236 0.000 1.213 229 A HN 0.679 nan 8.150 nan 0.000 0.456 230 T N 1.485 116.259 114.554 0.366 0.000 2.861 230 T HA 0.548 4.898 4.350 -0.000 0.000 0.287 230 T C -0.810 174.026 174.700 0.226 0.000 1.003 230 T CA -0.347 61.989 62.100 0.393 0.000 0.977 230 T CB 1.471 70.577 68.868 0.397 0.000 0.996 230 T HN 0.487 nan 8.240 nan 0.000 0.448 231 V N 4.314 124.342 119.914 0.191 0.000 2.384 231 V HA 0.517 4.637 4.120 -0.000 0.000 0.287 231 V C -0.667 175.511 176.094 0.140 0.000 1.020 231 V CA -0.768 61.607 62.300 0.126 0.000 0.850 231 V CB 1.178 33.048 31.823 0.078 0.000 0.987 231 V HN 0.715 nan 8.190 nan 0.000 0.436 232 I N 4.489 125.158 120.570 0.165 0.000 2.404 232 I HA 0.548 4.718 4.170 -0.000 0.000 0.293 232 I C 0.585 176.864 176.117 0.271 0.000 0.992 232 I CA 0.105 61.541 61.300 0.226 0.000 1.149 232 I CB 2.253 40.432 38.000 0.298 0.000 1.315 232 I HN 0.769 nan 8.210 nan 0.000 0.446 233 T N 3.342 117.982 114.554 0.144 0.000 2.895 233 T HA 0.822 5.172 4.350 -0.000 0.000 0.283 233 T C -0.458 174.123 174.700 -0.199 0.000 1.014 233 T CA -0.759 61.358 62.100 0.029 0.000 1.037 233 T CB 1.644 70.524 68.868 0.019 0.000 1.006 233 T HN 0.411 nan 8.240 nan 0.000 0.468 234 M N 2.405 121.727 119.600 -0.465 0.000 2.324 234 M HA 0.373 4.852 4.480 -0.000 0.000 0.288 234 M C -1.303 174.725 176.300 -0.453 0.000 1.097 234 M CA -0.720 54.144 55.300 -0.726 0.000 0.928 234 M CB 2.089 33.561 32.600 -1.881 0.000 1.648 234 M HN 0.815 nan 8.290 nan 0.000 0.460 235 D N 3.008 123.218 120.400 -0.315 0.000 2.389 235 D HA 0.155 4.794 4.640 -0.000 0.000 0.247 235 D C 0.339 176.524 176.300 -0.192 0.000 1.128 235 D CA 0.198 54.076 54.000 -0.202 0.000 0.884 235 D CB 1.142 41.856 40.800 -0.143 0.000 1.194 235 D HN 0.739 nan 8.370 nan 0.000 0.441 236 R N 2.194 122.619 120.500 -0.125 0.000 2.237 236 R HA -0.052 4.288 4.340 -0.000 0.000 0.219 236 R C 1.223 177.485 176.300 -0.064 0.000 1.080 236 R CA 0.599 56.651 56.100 -0.081 0.000 0.995 236 R CB 0.357 30.632 30.300 -0.041 0.000 0.875 236 R HN 0.234 nan 8.270 nan 0.000 0.462 237 K N 0.086 120.445 120.400 -0.069 0.000 2.361 237 K HA 0.204 4.523 4.320 -0.000 0.000 0.194 237 K C 0.429 176.998 176.600 -0.053 0.000 1.032 237 K CA 0.062 56.319 56.287 -0.050 0.000 1.048 237 K CB 0.463 32.938 32.500 -0.042 0.000 0.842 237 K HN 0.037 nan 8.250 nan 0.000 0.526 238 A N 1.485 124.258 122.820 -0.079 0.000 2.598 238 A HA -0.064 4.255 4.320 -0.000 0.000 0.239 238 A C 1.636 179.195 177.584 -0.041 0.000 1.032 238 A CA 0.731 52.726 52.037 -0.071 0.000 0.760 238 A CB 0.144 19.075 19.000 -0.114 0.000 0.946 238 A HN 0.250 nan 8.150 nan 0.000 0.512 239 S N 1.409 117.095 115.700 -0.023 0.000 2.382 239 S HA -0.121 4.349 4.470 -0.000 0.000 0.228 239 S C 1.095 175.699 174.600 0.006 0.000 1.027 239 S CA 1.745 59.940 58.200 -0.007 0.000 0.991 239 S CB -0.231 62.967 63.200 -0.004 0.000 0.823 239 S HN 0.735 nan 8.310 nan 0.000 0.469 240 K N 1.218 121.625 120.400 0.011 0.000 2.293 240 K HA 0.222 4.542 4.320 -0.000 0.000 0.267 240 K C -0.269 176.368 176.600 0.062 0.000 1.010 240 K CA -0.431 55.879 56.287 0.038 0.000 0.875 240 K CB 0.663 33.189 32.500 0.043 0.000 1.106 240 K HN 0.090 nan 8.250 nan 0.000 0.450 241 Q N 2.665 122.523 119.800 0.097 0.000 2.211 241 Q HA 0.103 4.442 4.340 -0.000 0.000 0.231 241 Q C -0.847 175.352 176.000 0.332 0.000 0.865 241 Q CA 0.055 55.970 55.803 0.187 0.000 0.997 241 Q CB 0.951 29.780 28.738 0.152 0.000 1.101 241 Q HN 0.547 nan 8.270 nan 0.000 0.468 242 Q N -0.120 119.831 119.800 0.252 0.000 2.353 242 Q HA 0.521 4.861 4.340 -0.000 0.000 0.268 242 Q C -0.920 175.221 176.000 0.235 0.000 1.045 242 Q CA -0.056 55.875 55.803 0.212 0.000 0.811 242 Q CB 2.356 31.160 28.738 0.111 0.000 1.305 242 Q HN -0.131 nan 8.270 nan 0.000 0.447 243 T N 1.833 116.525 114.554 0.230 0.000 2.916 243 T HA 0.542 4.892 4.350 -0.000 0.000 0.298 243 T C -0.758 174.020 174.700 0.130 0.000 1.031 243 T CA -0.930 61.306 62.100 0.228 0.000 0.993 243 T CB 0.931 70.053 68.868 0.422 0.000 1.045 243 T HN 0.378 nan 8.240 nan 0.000 0.454 244 N N 1.941 120.709 118.700 0.113 0.000 2.456 244 N HA 0.677 5.417 4.740 -0.000 0.000 0.296 244 N C -1.018 174.556 175.510 0.107 0.000 1.102 244 N CA -0.530 52.575 53.050 0.091 0.000 0.924 244 N CB 2.203 40.731 38.487 0.068 0.000 1.186 244 N HN 0.619 nan 8.380 nan 0.000 0.492 245 I N 0.518 121.161 120.570 0.123 0.000 2.610 245 I HA 0.224 4.393 4.170 -0.000 0.000 0.289 245 I C -1.464 174.759 176.117 0.177 0.000 1.163 245 I CA -0.651 60.736 61.300 0.144 0.000 1.044 245 I CB 1.668 39.753 38.000 0.142 0.000 1.251 245 I HN 0.259 nan 8.210 nan 0.000 0.424 246 D N 6.923 127.411 120.400 0.146 0.000 2.168 246 D HA 0.480 5.120 4.640 -0.000 0.000 0.246 246 D C -0.806 175.610 176.300 0.193 0.000 1.050 246 D CA -0.099 53.982 54.000 0.136 0.000 0.857 246 D CB 2.766 43.617 40.800 0.085 0.000 1.169 246 D HN 0.132 nan 8.370 nan 0.000 0.453 247 V N 2.885 122.937 119.914 0.229 0.000 2.588 247 V HA 0.390 4.510 4.120 -0.000 0.000 0.304 247 V C -0.342 175.920 176.094 0.281 0.000 1.042 247 V CA -0.731 61.754 62.300 0.308 0.000 0.877 247 V CB 1.791 33.893 31.823 0.465 0.000 0.996 247 V HN 0.331 nan 8.190 nan 0.000 0.425 248 I N 4.698 125.452 120.570 0.308 0.000 2.433 248 I HA 0.469 4.638 4.170 -0.000 0.000 0.292 248 I C -0.761 175.620 176.117 0.440 0.000 1.001 248 I CA -0.403 61.073 61.300 0.294 0.000 1.119 248 I CB 1.571 39.683 38.000 0.186 0.000 1.289 248 I HN 0.464 nan 8.210 nan 0.000 0.438 249 Y N 4.443 124.831 120.300 0.147 0.000 2.335 249 Y HA 0.561 5.111 4.550 -0.000 0.000 0.338 249 Y C 0.108 176.102 175.900 0.157 0.000 0.977 249 Y CA -0.593 57.614 58.100 0.179 0.000 1.114 249 Y CB 1.767 40.322 38.460 0.157 0.000 1.182 249 Y HN 0.522 nan 8.280 nan 0.000 0.463 250 E N 4.030 124.388 120.200 0.264 0.000 2.317 250 E HA 0.489 4.839 4.350 -0.000 0.000 0.270 250 E C -1.587 175.125 176.600 0.185 0.000 0.885 250 E CA -1.141 55.374 56.400 0.192 0.000 0.760 250 E CB 2.017 31.798 29.700 0.135 0.000 1.227 250 E HN 0.672 nan 8.360 nan 0.000 0.434 251 R N 3.194 123.761 120.500 0.112 0.000 2.532 251 R HA 0.450 4.790 4.340 -0.000 0.000 0.297 251 R C -1.869 174.402 176.300 -0.049 0.000 0.984 251 R CA -0.580 55.527 56.100 0.011 0.000 0.884 251 R CB 1.701 32.031 30.300 0.050 0.000 1.182 251 R HN 0.295 nan 8.270 nan 0.000 0.442 252 V N 5.232 125.067 119.914 -0.132 0.000 2.398 252 V HA 0.508 4.628 4.120 -0.000 0.000 0.286 252 V C 0.026 175.997 176.094 -0.205 0.000 1.026 252 V CA -0.684 61.543 62.300 -0.121 0.000 0.868 252 V CB 1.517 33.272 31.823 -0.114 0.000 0.982 252 V HN 0.736 nan 8.190 nan 0.000 0.443 253 R N 2.473 122.895 120.500 -0.130 0.000 2.589 253 R HA 0.569 4.909 4.340 -0.000 0.000 0.293 253 R C -1.251 174.882 176.300 -0.278 0.000 0.963 253 R CA -0.823 55.169 56.100 -0.180 0.000 0.905 253 R CB 1.770 32.110 30.300 0.067 0.000 1.144 253 R HN 0.632 nan 8.270 nan 0.000 0.459 254 D N 0.123 120.143 120.400 -0.633 0.000 2.326 254 D HA 0.148 4.788 4.640 -0.000 0.000 0.251 254 D C -0.940 175.213 176.300 -0.245 0.000 1.023 254 D CA -0.101 53.548 54.000 -0.586 0.000 0.966 254 D CB 1.129 41.370 40.800 -0.933 0.000 1.156 254 D HN 0.276 nan 8.370 nan 0.000 0.494 255 D N 0.491 120.851 120.400 -0.066 0.000 2.453 255 D HA 0.141 4.781 4.640 -0.000 0.000 0.238 255 D C -1.614 174.923 176.300 0.396 0.000 1.088 255 D CA -0.530 53.554 54.000 0.141 0.000 0.854 255 D CB 0.112 40.830 40.800 -0.136 0.000 1.076 255 D HN 0.245 nan 8.370 nan 0.000 0.533 256 Y N 3.250 123.812 120.300 0.437 0.000 2.342 256 Y HA 0.373 4.922 4.550 -0.000 0.000 0.338 256 Y C -0.486 175.655 175.900 0.401 0.000 0.965 256 Y CA -0.456 57.900 58.100 0.428 0.000 1.159 256 Y CB 0.847 39.587 38.460 0.467 0.000 1.157 256 Y HN 0.262 nan 8.280 nan 0.000 0.486 257 Q N 5.877 125.643 119.800 -0.057 0.000 2.301 257 Q HA 0.635 4.975 4.340 -0.000 0.000 0.267 257 Q C -1.530 174.438 176.000 -0.053 0.000 1.035 257 Q CA -1.138 54.715 55.803 0.083 0.000 0.856 257 Q CB 2.955 31.769 28.738 0.127 0.000 1.337 257 Q HN 0.691 nan 8.270 nan 0.000 0.450 258 L N 2.772 124.076 121.223 0.134 0.000 2.381 258 L HA 0.505 4.845 4.340 -0.000 0.000 0.274 258 L C -0.842 176.251 176.870 0.371 0.000 0.988 258 L CA -0.875 54.034 54.840 0.115 0.000 0.824 258 L CB 1.445 43.352 42.059 -0.253 0.000 1.263 258 L HN 0.701 nan 8.230 nan 0.000 0.410 259 H N 1.219 120.484 119.070 0.326 0.000 2.768 259 H HA 0.260 4.816 4.556 -0.000 0.000 0.371 259 H C -1.815 173.715 175.328 0.337 0.000 1.151 259 H CA -0.921 55.337 56.048 0.350 0.000 1.165 259 H CB 1.838 31.701 29.762 0.167 0.000 1.722 259 H HN 0.720 nan 8.280 nan 0.000 0.543 260 W N 4.713 125.907 121.300 -0.177 0.000 2.316 260 W HA 0.237 4.896 4.660 -0.001 0.000 0.311 260 W C -0.403 175.885 176.519 -0.385 0.000 1.217 260 W CA -0.219 56.755 57.345 -0.618 0.000 1.199 260 W CB 1.466 30.413 29.460 -0.856 0.000 1.202 260 W HN 0.787 nan 8.180 nan 0.000 0.528 261 T N 1.911 115.814 114.554 -1.084 0.000 3.242 261 T HA 0.139 4.488 4.350 -0.000 0.000 0.253 261 T C 1.245 175.436 174.700 -0.850 0.000 0.946 261 T CA 0.278 61.937 62.100 -0.736 0.000 0.944 261 T CB -0.255 68.262 68.868 -0.585 0.000 1.122 261 T HN 0.799 nan 8.240 nan 0.000 0.546 262 S N 0.328 115.442 115.700 -0.978 0.000 2.194 262 S HA -0.353 4.117 4.470 -0.000 0.000 0.225 262 S C 1.460 175.820 174.600 -0.400 0.000 1.176 262 S CA 2.614 60.621 58.200 -0.322 0.000 1.694 262 S CB -2.642 60.475 63.200 -0.139 0.000 2.249 262 S HN 1.085 nan 8.310 nan 0.000 0.601 263 T N -0.334 113.700 114.554 -0.867 0.000 3.038 263 T HA 0.402 4.752 4.350 -0.000 0.000 0.244 263 T C 0.495 174.600 174.700 -0.993 0.000 1.016 263 T CA 0.541 62.275 62.100 -0.610 0.000 1.098 263 T CB -0.211 68.421 68.868 -0.393 0.000 0.954 263 T HN 1.141 nan 8.240 nan 0.000 0.469 264 N N -0.904 116.862 118.700 -1.558 0.000 3.106 264 N HA 0.189 4.929 4.740 -0.000 0.000 0.253 264 N C -1.898 172.947 175.510 -1.107 0.000 1.506 264 N CA -0.870 51.468 53.050 -1.187 0.000 0.876 264 N CB 0.510 38.739 38.487 -0.429 0.000 1.452 264 N HN 0.292 nan 8.380 nan 0.000 0.542 265 W N 0.323 121.497 121.300 -0.210 0.000 2.251 265 W HA 0.505 5.166 4.660 0.001 0.000 0.329 265 W C 0.710 177.109 176.519 -0.200 0.000 1.234 265 W CA -0.236 57.051 57.345 -0.096 0.000 1.228 265 W CB 0.906 30.410 29.460 0.073 0.000 1.135 265 W HN 0.369 nan 8.180 nan 0.000 0.576 266 K N 1.447 121.831 120.400 -0.027 0.000 2.482 266 K HA 0.603 4.922 4.320 -0.000 0.000 0.251 266 K C -0.422 176.203 176.600 0.041 0.000 0.936 266 K CA -0.675 55.544 56.287 -0.112 0.000 0.791 266 K CB 1.415 33.730 32.500 -0.309 0.000 1.213 266 K HN 0.644 nan 8.250 nan 0.000 0.428 267 G N 1.597 110.395 108.800 -0.003 0.000 2.388 267 G HA2 0.550 4.510 3.960 -0.000 0.000 0.330 267 G HA3 0.550 4.510 3.960 -0.000 0.000 0.330 267 G C -1.006 173.880 174.900 -0.023 0.000 1.142 267 G CA -0.295 44.748 45.100 -0.095 0.000 0.908 267 G HN 0.465 nan 8.290 nan 0.000 0.473 268 T N 0.367 114.854 114.554 -0.112 0.000 2.900 268 T HA 0.502 4.852 4.350 -0.000 0.000 0.295 268 T C -0.750 173.987 174.700 0.062 0.000 1.044 268 T CA -0.656 61.513 62.100 0.115 0.000 0.995 268 T CB 1.897 70.846 68.868 0.136 0.000 1.072 268 T HN 0.562 nan 8.240 nan 0.000 0.473 269 N N 1.223 120.068 118.700 0.242 0.000 2.352 269 N HA 0.534 5.274 4.740 -0.000 0.000 0.291 269 N C -1.028 174.606 175.510 0.206 0.000 1.040 269 N CA -0.545 52.705 53.050 0.333 0.000 0.864 269 N CB 1.402 40.194 38.487 0.508 0.000 1.440 269 N HN 0.693 nan 8.380 nan 0.000 0.483 270 T N -0.053 114.583 114.554 0.137 0.000 2.797 270 T HA 0.489 4.839 4.350 -0.000 0.000 0.279 270 T C -0.153 174.522 174.700 -0.042 0.000 0.991 270 T CA -0.848 61.262 62.100 0.017 0.000 0.979 270 T CB 0.958 69.791 68.868 -0.058 0.000 0.943 270 T HN 0.313 nan 8.240 nan 0.000 0.444 271 K N 2.073 122.441 120.400 -0.054 0.000 2.237 271 K HA 0.232 4.551 4.320 -0.000 0.000 0.270 271 K C -0.240 176.253 176.600 -0.178 0.000 1.015 271 K CA -0.669 55.557 56.287 -0.102 0.000 0.949 271 K CB 0.261 32.731 32.500 -0.050 0.000 0.976 271 K HN 0.656 nan 8.250 nan 0.000 0.472 272 D N 1.762 122.034 120.400 -0.213 0.000 2.706 272 D HA -0.205 4.434 4.640 -0.000 0.000 0.230 272 D C 0.748 176.879 176.300 -0.282 0.000 1.184 272 D CA 0.764 54.636 54.000 -0.213 0.000 0.628 272 D CB -0.410 40.306 40.800 -0.140 0.000 1.019 272 D HN 0.473 nan 8.370 nan 0.000 0.415 273 K N -1.013 119.116 120.400 -0.452 0.000 2.057 273 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 273 K C 0.570 176.691 176.600 -0.799 0.000 1.049 273 K CA 1.155 56.963 56.287 -0.798 0.000 0.931 273 K CB 0.219 31.868 32.500 -1.418 0.000 0.714 273 K HN 0.420 nan 8.250 nan 0.000 0.440 274 W N 0.256 121.463 121.300 -0.155 0.000 2.844 274 W HA 0.292 4.951 4.660 -0.001 0.000 0.340 274 W C -0.763 175.683 176.519 -0.123 0.000 1.093 274 W CA -0.674 56.591 57.345 -0.133 0.000 1.212 274 W CB 1.212 30.578 29.460 -0.156 0.000 1.422 274 W HN -0.312 nan 8.180 nan 0.000 0.515 275 T N 2.262 116.904 114.554 0.146 0.000 2.841 275 T HA 0.254 4.604 4.350 -0.000 0.000 0.285 275 T C -0.898 173.841 174.700 0.066 0.000 0.991 275 T CA -0.572 61.568 62.100 0.066 0.000 0.966 275 T CB 1.703 70.590 68.868 0.031 0.000 0.962 275 T HN 0.098 nan 8.240 nan 0.000 0.438 276 D N 3.032 123.463 120.400 0.051 0.000 2.344 276 D HA 0.372 5.012 4.640 -0.000 0.000 0.239 276 D C -0.001 176.340 176.300 0.067 0.000 1.064 276 D CA -0.531 53.497 54.000 0.046 0.000 0.829 276 D CB 1.713 42.533 40.800 0.034 0.000 1.129 276 D HN 0.233 nan 8.370 nan 0.000 0.506 277 R N 0.832 121.368 120.500 0.061 0.000 2.599 277 R HA 0.528 4.868 4.340 -0.000 0.000 0.295 277 R C -0.737 175.603 176.300 0.068 0.000 0.963 277 R CA -0.736 55.411 56.100 0.079 0.000 0.883 277 R CB 2.363 32.702 30.300 0.065 0.000 1.171 277 R HN 0.252 nan 8.270 nan 0.000 0.450 278 S N 1.112 116.870 115.700 0.097 0.000 2.605 278 S HA 0.362 4.832 4.470 -0.000 0.000 0.308 278 S C -1.128 173.515 174.600 0.072 0.000 1.113 278 S CA -0.397 57.836 58.200 0.055 0.000 1.049 278 S CB 1.437 64.660 63.200 0.039 0.000 1.001 278 S HN 0.507 nan 8.310 nan 0.000 0.480 279 S N 3.199 118.916 115.700 0.028 0.000 2.503 279 S HA 0.725 5.195 4.470 -0.000 0.000 0.301 279 S C -1.222 173.357 174.600 -0.034 0.000 1.087 279 S CA -0.474 57.743 58.200 0.030 0.000 1.042 279 S CB 1.481 64.700 63.200 0.032 0.000 1.043 279 S HN 0.781 nan 8.310 nan 0.000 0.489 280 E N 1.377 121.545 120.200 -0.053 0.000 2.331 280 E HA 0.454 4.804 4.350 -0.000 0.000 0.275 280 E C -1.192 175.261 176.600 -0.245 0.000 0.895 280 E CA -0.582 55.695 56.400 -0.205 0.000 0.753 280 E CB 1.547 31.048 29.700 -0.332 0.000 1.216 280 E HN 0.599 nan 8.360 nan 0.000 0.434 281 R N 3.264 123.582 120.500 -0.303 0.000 2.393 281 R HA 0.458 4.798 4.340 -0.000 0.000 0.310 281 R C -1.329 174.764 176.300 -0.346 0.000 0.968 281 R CA -0.381 55.597 56.100 -0.202 0.000 0.867 281 R CB 0.571 30.818 30.300 -0.089 0.000 1.124 281 R HN 0.485 nan 8.270 nan 0.000 0.450 282 Y N 2.242 122.542 120.300 0.001 0.000 2.409 282 Y HA 0.324 4.874 4.550 -0.000 0.000 0.339 282 Y C -0.040 175.840 175.900 -0.033 0.000 1.033 282 Y CA -0.677 57.409 58.100 -0.022 0.000 1.094 282 Y CB 1.849 40.288 38.460 -0.035 0.000 1.210 282 Y HN 0.421 nan 8.280 nan 0.000 0.456 283 K N 3.865 124.327 120.400 0.103 0.000 2.265 283 K HA 0.570 4.890 4.320 -0.000 0.000 0.267 283 K C -1.438 175.151 176.600 -0.020 0.000 0.994 283 K CA -0.298 56.011 56.287 0.037 0.000 0.860 283 K CB 0.522 33.033 32.500 0.017 0.000 1.099 283 K HN 0.707 nan 8.250 nan 0.000 0.448 284 I N 3.457 123.995 120.570 -0.053 0.000 2.321 284 I HA 0.125 4.295 4.170 -0.000 0.000 0.291 284 I C -0.416 175.604 176.117 -0.162 0.000 0.998 284 I CA -0.564 60.627 61.300 -0.182 0.000 1.227 284 I CB 1.433 39.230 38.000 -0.339 0.000 1.368 284 I HN 0.582 nan 8.210 nan 0.000 0.466 285 D N 6.130 126.421 120.400 -0.181 0.000 2.460 285 D HA 0.155 4.794 4.640 -0.000 0.000 0.232 285 D C 0.254 176.432 176.300 -0.204 0.000 1.079 285 D CA -0.495 53.432 54.000 -0.121 0.000 0.864 285 D CB 0.749 41.486 40.800 -0.105 0.000 1.048 285 D HN 0.380 nan 8.370 nan 0.000 0.523 286 W N 2.352 123.660 121.300 0.014 0.000 2.611 286 W HA 0.056 4.715 4.660 -0.000 0.000 0.251 286 W C 1.834 178.294 176.519 -0.097 0.000 1.265 286 W CA 0.036 57.388 57.345 0.013 0.000 1.295 286 W CB 0.287 29.808 29.460 0.102 0.000 1.129 286 W HN 0.476 nan 8.180 nan 0.000 0.630 287 E N 0.213 120.463 120.200 0.084 0.000 2.127 287 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 287 E C 1.863 178.416 176.600 -0.078 0.000 0.964 287 E CA 0.728 57.140 56.400 0.021 0.000 0.832 287 E CB -0.038 29.682 29.700 0.033 0.000 0.790 287 E HN 0.226 nan 8.360 nan 0.000 0.465 288 K N 0.660 120.978 120.400 -0.137 0.000 2.361 288 K HA 0.034 4.353 4.320 -0.000 0.000 0.196 288 K C -0.240 176.163 176.600 -0.328 0.000 1.039 288 K CA 0.270 56.455 56.287 -0.171 0.000 1.001 288 K CB 0.325 32.745 32.500 -0.132 0.000 0.795 288 K HN 0.028 nan 8.250 nan 0.000 0.495 289 E N 1.614 121.451 120.200 -0.605 0.000 2.246 289 E HA -0.195 4.155 4.350 -0.000 0.000 0.211 289 E C -1.030 174.905 176.600 -1.109 0.000 1.278 289 E CA 0.635 56.224 56.400 -1.352 0.000 0.694 289 E CB -1.293 27.948 29.700 -0.765 0.000 1.166 289 E HN 0.586 nan 8.360 nan 0.000 0.370 290 E N -0.041 119.677 120.200 -0.804 0.000 2.383 290 E HA 0.691 5.041 4.350 -0.000 0.000 0.275 290 E C -0.664 175.789 176.600 -0.246 0.000 0.918 290 E CA -1.034 55.202 56.400 -0.272 0.000 0.764 290 E CB 2.008 31.635 29.700 -0.122 0.000 1.252 290 E HN 0.104 nan 8.360 nan 0.000 0.449 291 M N 2.146 121.512 119.600 -0.390 0.000 2.395 291 M HA 0.458 4.937 4.480 -0.000 0.000 0.307 291 M C -1.458 174.782 176.300 -0.100 0.000 1.091 291 M CA -0.148 54.898 55.300 -0.423 0.000 0.919 291 M CB 2.301 34.266 32.600 -1.059 0.000 1.662 291 M HN 0.912 nan 8.290 nan 0.000 0.440 292 T N 0.602 115.166 114.554 0.017 0.000 2.865 292 T HA 0.774 5.123 4.350 -0.000 0.000 0.294 292 T C -1.104 173.685 174.700 0.148 0.000 1.119 292 T CA -0.907 61.252 62.100 0.098 0.000 1.007 292 T CB 1.821 70.716 68.868 0.044 0.000 1.225 292 T HN 0.801 nan 8.240 nan 0.000 0.515 293 N N 0.000 118.756 118.700 0.093 0.000 1.763 293 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 293 N CA 0.000 53.027 53.050 -0.039 0.000 0.885 293 N CB 0.000 38.381 38.487 -0.177 0.000 1.341 293 N HN 0.000 nan 8.380 nan 0.000 0.667