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_D 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 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.039 52.037 0.004 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 D N 0.889 121.290 120.400 0.001 0.000 2.149 2 D HA -0.192 4.448 4.640 0.000 0.000 0.194 2 D C 2.321 178.623 176.300 0.002 0.000 1.001 2 D CA 2.528 56.529 54.000 0.001 0.000 0.849 2 D CB -0.107 40.692 40.800 -0.001 0.000 0.939 2 D HN 0.742 nan 8.370 nan 0.000 0.449 3 S N 0.217 115.918 115.700 0.002 0.000 2.399 3 S HA -0.160 4.310 4.470 0.000 0.000 0.231 3 S C 1.474 176.076 174.600 0.004 0.000 1.022 3 S CA 1.086 59.287 58.200 0.003 0.000 0.983 3 S CB -0.176 63.026 63.200 0.002 0.000 0.803 3 S HN 0.158 nan 8.310 nan 0.000 0.480 4 D N 2.150 122.553 120.400 0.005 0.000 2.264 4 D HA -0.011 4.629 4.640 0.000 0.000 0.208 4 D C 1.518 177.822 176.300 0.006 0.000 0.966 4 D CA 1.313 55.316 54.000 0.006 0.000 0.864 4 D CB -0.184 40.620 40.800 0.007 0.000 0.933 4 D HN 0.763 nan 8.370 nan 0.000 0.499 5 I N -2.352 118.221 120.570 0.005 0.000 3.816 5 I HA 0.230 4.400 4.170 0.000 0.000 0.334 5 I C -0.789 175.330 176.117 0.005 0.000 1.551 5 I CA -0.490 60.813 61.300 0.005 0.000 1.153 5 I CB -0.465 37.538 38.000 0.006 0.000 1.197 5 I HN -0.290 nan 8.210 nan 0.000 0.439 6 N N 1.398 120.101 118.700 0.004 0.000 2.725 6 N HA -0.170 4.570 4.740 0.000 0.000 0.249 6 N C -0.560 174.953 175.510 0.004 0.000 1.103 6 N CA 0.822 53.875 53.050 0.004 0.000 0.707 6 N CB -1.346 37.144 38.487 0.004 0.000 1.043 6 N HN 0.584 nan 8.380 nan 0.000 0.553 7 I N 0.197 120.769 120.570 0.003 0.000 2.474 7 I HA 0.157 4.327 4.170 0.000 0.000 0.294 7 I C 0.690 176.808 176.117 0.002 0.000 1.005 7 I CA -0.994 60.308 61.300 0.003 0.000 1.113 7 I CB 1.689 39.691 38.000 0.004 0.000 1.289 7 I HN 0.042 nan 8.210 nan 0.000 0.436 8 K N 4.387 124.788 120.400 0.002 0.000 2.491 8 K HA 0.024 4.344 4.320 0.000 0.000 0.279 8 K C -0.241 176.359 176.600 -0.000 0.000 1.026 8 K CA 0.084 56.372 56.287 0.001 0.000 1.070 8 K CB 0.388 32.889 32.500 0.001 0.000 0.887 8 K HN 0.584 nan 8.250 nan 0.000 0.481 9 T N 3.497 118.050 114.554 -0.002 0.000 2.891 9 T HA 0.067 4.417 4.350 0.000 0.000 0.296 9 T C 1.165 175.862 174.700 -0.005 0.000 1.025 9 T CA 1.168 63.266 62.100 -0.004 0.000 1.149 9 T CB 0.302 69.168 68.868 -0.005 0.000 1.007 9 T HN 0.893 nan 8.240 nan 0.000 0.528 10 G N 3.215 112.010 108.800 -0.008 0.000 2.184 10 G HA2 -0.343 3.617 3.960 0.000 0.000 0.264 10 G HA3 -0.343 3.617 3.960 0.000 0.000 0.264 10 G C 1.178 176.073 174.900 -0.008 0.000 0.975 10 G CA 0.625 45.719 45.100 -0.010 0.000 0.642 10 G HN 0.742 nan 8.290 nan 0.000 0.536 11 T N 0.884 115.436 114.554 -0.004 0.000 2.759 11 T HA -0.103 4.247 4.350 0.000 0.000 0.269 11 T C 2.591 177.292 174.700 0.001 0.000 1.042 11 T CA 2.846 64.946 62.100 0.000 0.000 1.140 11 T CB -0.402 68.468 68.868 0.003 0.000 0.864 11 T HN 1.107 nan 8.240 nan 0.000 0.455 12 T N -0.799 113.755 114.554 -0.001 0.000 3.107 12 T HA 0.098 4.448 4.350 0.000 0.000 0.249 12 T C 0.315 175.008 174.700 -0.012 0.000 1.096 12 T CA -0.304 61.797 62.100 0.002 0.000 1.012 12 T CB -0.054 68.817 68.868 0.006 0.000 0.977 12 T HN 0.074 nan 8.240 nan 0.000 0.527 13 D N 1.283 121.670 120.400 -0.021 0.000 2.344 13 D HA 0.404 5.044 4.640 0.000 0.000 0.244 13 D C 0.245 176.512 176.300 -0.056 0.000 1.134 13 D CA -0.356 53.620 54.000 -0.041 0.000 0.930 13 D CB 1.038 41.817 40.800 -0.035 0.000 1.175 13 D HN 0.333 nan 8.370 nan 0.000 0.437 14 I N -0.401 120.112 120.570 -0.095 0.000 2.664 14 I HA 0.423 4.593 4.170 0.000 0.000 0.308 14 I C 1.473 177.550 176.117 -0.066 0.000 0.984 14 I CA -0.156 61.070 61.300 -0.124 0.000 1.213 14 I CB 1.692 39.525 38.000 -0.280 0.000 1.379 14 I HN 0.623 nan 8.210 nan 0.000 0.501 15 G N 2.642 111.419 108.800 -0.039 0.000 2.316 15 G HA2 -0.231 3.729 3.960 0.000 0.000 0.203 15 G HA3 -0.231 3.729 3.960 0.000 0.000 0.203 15 G C 0.267 175.171 174.900 0.007 0.000 0.999 15 G CA -0.006 45.090 45.100 -0.006 0.000 0.649 15 G HN 0.778 nan 8.290 nan 0.000 0.489 16 S N 0.501 116.203 115.700 0.003 0.000 2.568 16 S HA 0.364 4.834 4.470 0.000 0.000 0.282 16 S C 0.907 175.517 174.600 0.016 0.000 1.338 16 S CA 0.981 59.186 58.200 0.009 0.000 1.045 16 S CB 1.110 64.313 63.200 0.005 0.000 0.873 16 S HN 1.462 nan 8.310 nan 0.000 0.516 17 N N 0.640 119.350 118.700 0.017 0.000 2.735 17 N HA -0.172 4.568 4.740 0.000 0.000 0.248 17 N C -1.131 174.395 175.510 0.026 0.000 1.083 17 N CA 1.109 54.170 53.050 0.019 0.000 0.703 17 N CB -1.261 37.237 38.487 0.018 0.000 1.005 17 N HN 0.834 nan 8.380 nan 0.000 0.550 18 T N 0.443 115.015 114.554 0.029 0.000 2.886 18 T HA 0.266 4.616 4.350 0.000 0.000 0.292 18 T C -0.313 174.411 174.700 0.040 0.000 1.012 18 T CA -0.308 61.815 62.100 0.039 0.000 0.982 18 T CB 1.889 70.785 68.868 0.048 0.000 1.018 18 T HN 0.001 nan 8.240 nan 0.000 0.451 19 T N 2.895 117.475 114.554 0.044 0.000 2.723 19 T HA 0.385 4.736 4.350 0.000 0.000 0.297 19 T C 0.225 174.960 174.700 0.058 0.000 0.925 19 T CA -0.344 61.782 62.100 0.042 0.000 1.030 19 T CB 0.191 69.079 68.868 0.034 0.000 0.905 19 T HN 0.335 nan 8.240 nan 0.000 0.502 20 V N 5.831 125.779 119.914 0.058 0.000 2.432 20 V HA 0.334 4.454 4.120 0.000 0.000 0.275 20 V C 0.318 176.453 176.094 0.068 0.000 1.043 20 V CA -0.759 61.587 62.300 0.076 0.000 0.925 20 V CB 1.029 32.890 31.823 0.063 0.000 0.985 20 V HN 0.611 nan 8.190 nan 0.000 0.466 21 K N 3.840 124.308 120.400 0.112 0.000 2.240 21 K HA 0.527 4.847 4.320 0.000 0.000 0.271 21 K C 0.134 176.779 176.600 0.074 0.000 1.018 21 K CA -0.232 56.114 56.287 0.098 0.000 0.874 21 K CB 1.820 34.389 32.500 0.115 0.000 1.098 21 K HN 0.923 nan 8.250 nan 0.000 0.458 22 T N -1.225 113.258 114.554 -0.118 0.000 2.940 22 T HA 0.873 5.223 4.350 0.000 0.000 0.288 22 T C 0.238 174.486 174.700 -0.754 0.000 1.045 22 T CA -0.965 60.841 62.100 -0.489 0.000 1.018 22 T CB 2.249 70.868 68.868 -0.416 0.000 1.151 22 T HN 0.513 nan 8.240 nan 0.000 0.529 23 G N -0.079 107.835 108.800 -1.477 0.000 2.646 23 G HA2 0.552 4.512 3.960 0.000 0.000 0.291 23 G HA3 0.552 4.512 3.960 0.000 0.000 0.291 23 G C -2.234 172.192 174.900 -0.790 0.000 1.445 23 G CA -0.681 43.723 45.100 -1.160 0.000 0.814 23 G HN 0.723 nan 8.290 nan 0.000 0.495 24 D N 0.023 120.295 120.400 -0.213 0.000 2.649 24 D HA 0.565 5.206 4.640 0.000 0.000 0.249 24 D C -1.134 175.218 176.300 0.086 0.000 1.112 24 D CA -0.290 53.711 54.000 0.002 0.000 0.850 24 D CB 2.473 43.318 40.800 0.075 0.000 1.399 24 D HN 0.059 nan 8.370 nan 0.000 0.503 25 L N 2.826 124.117 121.223 0.112 0.000 2.404 25 L HA 0.400 4.740 4.340 0.000 0.000 0.272 25 L C -0.566 176.357 176.870 0.089 0.000 0.980 25 L CA -0.890 54.034 54.840 0.139 0.000 0.836 25 L CB 1.722 43.919 42.059 0.230 0.000 1.238 25 L HN 0.120 nan 8.230 nan 0.000 0.408 26 V N 2.452 122.402 119.914 0.059 0.000 2.495 26 V HA 0.804 4.924 4.120 0.000 0.000 0.298 26 V C -0.142 175.952 176.094 -0.000 0.000 1.031 26 V CA -0.382 61.913 62.300 -0.009 0.000 0.871 26 V CB 2.211 34.048 31.823 0.022 0.000 0.988 26 V HN 0.811 nan 8.190 nan 0.000 0.432 27 T N 4.058 118.576 114.554 -0.060 0.000 2.971 27 T HA 0.448 4.798 4.350 0.000 0.000 0.304 27 T C -1.432 173.270 174.700 0.004 0.000 1.038 27 T CA -0.426 61.660 62.100 -0.024 0.000 1.007 27 T CB 1.333 70.160 68.868 -0.068 0.000 1.055 27 T HN 0.567 nan 8.240 nan 0.000 0.451 28 Y N 2.719 122.999 120.300 -0.033 0.000 2.328 28 Y HA 0.441 4.991 4.550 0.000 0.000 0.337 28 Y C -0.538 175.361 175.900 -0.002 0.000 0.966 28 Y CA -0.820 57.287 58.100 0.011 0.000 1.136 28 Y CB 0.955 39.467 38.460 0.087 0.000 1.170 28 Y HN 0.522 nan 8.280 nan 0.000 0.470 29 D N 6.240 126.253 120.400 -0.645 0.000 2.428 29 D HA 0.144 4.785 4.640 0.000 0.000 0.221 29 D C 0.322 176.152 176.300 -0.785 0.000 1.123 29 D CA 0.012 53.711 54.000 -0.502 0.000 0.869 29 D CB 1.182 41.813 40.800 -0.282 0.000 1.032 29 D HN 0.749 nan 8.370 nan 0.000 0.506 30 K N 2.281 122.349 120.400 -0.553 0.000 2.057 30 K HA -0.134 4.186 4.320 0.000 0.000 0.207 30 K C 1.509 178.020 176.600 -0.149 0.000 1.049 30 K CA 1.084 57.192 56.287 -0.297 0.000 0.931 30 K CB 0.325 32.830 32.500 0.009 0.000 0.714 30 K HN 0.452 nan 8.250 nan 0.000 0.440 31 E N 0.597 120.725 120.200 -0.120 0.000 2.110 31 E HA -0.106 4.244 4.350 0.000 0.000 0.193 31 E C 1.350 177.909 176.600 -0.070 0.000 0.988 31 E CA 0.851 57.209 56.400 -0.071 0.000 0.804 31 E CB 0.097 29.763 29.700 -0.057 0.000 0.745 31 E HN 0.251 nan 8.360 nan 0.000 0.458 32 N N -0.358 118.284 118.700 -0.097 0.000 2.280 32 N HA 0.034 4.774 4.740 0.000 0.000 0.192 32 N C 0.291 175.783 175.510 -0.030 0.000 1.109 32 N CA 0.769 53.789 53.050 -0.050 0.000 0.855 32 N CB 1.232 39.702 38.487 -0.028 0.000 0.974 32 N HN 0.158 nan 8.380 nan 0.000 0.482 33 G N 1.783 110.530 108.800 -0.088 0.000 2.372 33 G HA2 -0.281 3.679 3.960 0.000 0.000 0.297 33 G HA3 -0.281 3.679 3.960 0.000 0.000 0.297 33 G C -0.245 174.706 174.900 0.085 0.000 1.005 33 G CA 0.217 45.332 45.100 0.024 0.000 1.173 33 G HN 0.235 nan 8.290 nan 0.000 0.511 34 M N 0.762 120.315 119.600 -0.078 0.000 2.204 34 M HA 0.268 4.748 4.480 0.000 0.000 0.293 34 M C -0.200 176.173 176.300 0.121 0.000 0.994 34 M CA -0.712 54.639 55.300 0.085 0.000 0.925 34 M CB 2.113 34.756 32.600 0.072 0.000 1.577 34 M HN 0.389 nan 8.290 nan 0.000 0.439 35 H N 4.765 123.983 119.070 0.246 0.000 2.640 35 H HA 0.368 4.924 4.556 0.000 0.000 0.297 35 H C -1.264 174.099 175.328 0.058 0.000 1.073 35 H CA -0.196 56.014 56.048 0.269 0.000 1.305 35 H CB 0.802 30.686 29.762 0.204 0.000 1.404 35 H HN 0.633 nan 8.280 nan 0.000 0.459 36 K N 5.025 125.190 120.400 -0.392 0.000 2.235 36 K HA 0.277 4.597 4.320 0.000 0.000 0.266 36 K C -0.344 176.018 176.600 -0.397 0.000 0.980 36 K CA -0.954 55.018 56.287 -0.525 0.000 0.849 36 K CB 1.986 34.035 32.500 -0.750 0.000 1.098 36 K HN 0.345 nan 8.250 nan 0.000 0.445 37 K N 3.090 123.351 120.400 -0.231 0.000 2.443 37 K HA 0.361 4.681 4.320 0.000 0.000 0.252 37 K C -1.521 175.081 176.600 0.004 0.000 0.933 37 K CA -0.707 55.513 56.287 -0.112 0.000 0.792 37 K CB 2.038 34.478 32.500 -0.099 0.000 1.185 37 K HN 0.383 nan 8.250 nan 0.000 0.425 38 V N 5.318 125.242 119.914 0.016 0.000 2.448 38 V HA 0.463 4.583 4.120 0.000 0.000 0.295 38 V C -0.848 175.299 176.094 0.087 0.000 1.025 38 V CA -0.891 61.412 62.300 0.004 0.000 0.859 38 V CB 1.311 33.013 31.823 -0.201 0.000 0.988 38 V HN 0.665 nan 8.190 nan 0.000 0.431 39 F N 7.905 127.827 119.950 -0.047 0.000 2.427 39 F HA 0.720 5.247 4.527 0.000 0.000 0.348 39 F C -0.589 175.171 175.800 -0.067 0.000 1.125 39 F CA -0.833 57.112 58.000 -0.091 0.000 0.989 39 F CB 0.876 39.818 39.000 -0.098 0.000 1.165 39 F HN 0.580 nan 8.300 nan 0.000 0.442 40 Y N 1.926 121.825 120.300 -0.668 0.000 2.587 40 Y HA 0.870 5.420 4.550 0.000 0.000 0.337 40 Y C -1.146 174.363 175.900 -0.651 0.000 1.065 40 Y CA -1.586 56.183 58.100 -0.553 0.000 1.126 40 Y CB 1.633 39.816 38.460 -0.463 0.000 1.279 40 Y HN 0.401 nan 8.280 nan 0.000 0.489 41 S N 1.660 117.209 115.700 -0.251 0.000 2.649 41 S HA 0.441 4.911 4.470 0.000 0.000 0.274 41 S C -1.636 172.905 174.600 -0.099 0.000 1.176 41 S CA -0.663 57.437 58.200 -0.167 0.000 0.988 41 S CB 0.352 63.488 63.200 -0.108 0.000 1.071 41 S HN 0.532 nan 8.310 nan 0.000 0.478 42 F N 2.591 122.579 119.950 0.063 0.000 2.411 42 F HA 0.533 5.060 4.527 0.000 0.000 0.350 42 F C 0.307 176.162 175.800 0.091 0.000 1.114 42 F CA -0.543 57.506 58.000 0.083 0.000 1.135 42 F CB 0.697 39.739 39.000 0.071 0.000 1.120 42 F HN 0.390 nan 8.300 nan 0.000 0.495 43 I N 3.382 124.118 120.570 0.275 0.000 2.437 43 I HA 0.160 4.330 4.170 0.000 0.000 0.279 43 I C -0.730 175.518 176.117 0.219 0.000 1.028 43 I CA -0.460 60.954 61.300 0.191 0.000 1.142 43 I CB 1.271 39.337 38.000 0.111 0.000 1.266 43 I HN 0.407 nan 8.210 nan 0.000 0.461 44 D N 5.569 126.088 120.400 0.198 0.000 2.638 44 D HA 0.054 4.694 4.640 0.000 0.000 0.245 44 D C -0.285 176.090 176.300 0.126 0.000 1.176 44 D CA -0.280 53.827 54.000 0.179 0.000 0.996 44 D CB 0.304 41.205 40.800 0.167 0.000 1.012 44 D HN 0.314 nan 8.370 nan 0.000 0.515 45 D N 1.873 122.347 120.400 0.124 0.000 2.338 45 D HA 0.007 4.647 4.640 0.000 0.000 0.255 45 D C 1.013 177.381 176.300 0.113 0.000 1.237 45 D CA -0.206 53.853 54.000 0.098 0.000 0.883 45 D CB 0.985 41.827 40.800 0.070 0.000 1.087 45 D HN 0.003 nan 8.370 nan 0.000 0.485 46 K N 2.872 123.320 120.400 0.080 0.000 2.360 46 K HA -0.045 4.275 4.320 0.000 0.000 0.201 46 K C 0.622 177.260 176.600 0.064 0.000 1.046 46 K CA 0.455 56.781 56.287 0.065 0.000 0.945 46 K CB 0.045 32.572 32.500 0.045 0.000 0.750 46 K HN 0.461 nan 8.250 nan 0.000 0.464 47 N N 0.574 119.322 118.700 0.079 0.000 2.268 47 N HA -0.052 4.688 4.740 0.000 0.000 0.204 47 N C -0.394 175.192 175.510 0.127 0.000 1.124 47 N CA 0.126 53.221 53.050 0.076 0.000 0.838 47 N CB 0.162 38.685 38.487 0.060 0.000 0.994 47 N HN 0.219 nan 8.380 nan 0.000 0.489 48 H N 0.973 120.051 119.070 0.014 0.000 2.469 48 H HA 0.211 4.767 4.556 0.000 0.000 0.342 48 H C 1.104 176.434 175.328 0.003 0.000 1.115 48 H CA -0.800 55.255 56.048 0.011 0.000 1.204 48 H CB 0.882 30.656 29.762 0.020 0.000 1.492 48 H HN -0.032 nan 8.280 nan 0.000 0.499 49 N N 3.224 121.690 118.700 -0.389 0.000 2.609 49 N HA -0.063 4.677 4.740 0.000 0.000 0.190 49 N C -0.608 174.760 175.510 -0.235 0.000 1.157 49 N CA 0.621 53.513 53.050 -0.263 0.000 0.918 49 N CB 0.173 38.515 38.487 -0.242 0.000 0.978 49 N HN 0.475 nan 8.380 nan 0.000 0.448 50 K N -0.563 119.691 120.400 -0.244 0.000 2.556 50 K HA 0.306 4.626 4.320 0.000 0.000 0.274 50 K C -0.953 175.682 176.600 0.058 0.000 0.966 50 K CA -0.769 55.456 56.287 -0.103 0.000 0.865 50 K CB 2.247 34.668 32.500 -0.132 0.000 1.444 50 K HN -0.115 nan 8.250 nan 0.000 0.433 51 K N 1.658 122.054 120.400 -0.007 0.000 2.237 51 K HA 0.405 4.725 4.320 0.000 0.000 0.270 51 K C -0.448 176.269 176.600 0.195 0.000 1.015 51 K CA -0.248 56.113 56.287 0.122 0.000 0.949 51 K CB 0.520 33.081 32.500 0.102 0.000 0.976 51 K HN 0.291 nan 8.250 nan 0.000 0.472 52 L N 2.780 124.220 121.223 0.362 0.000 2.354 52 L HA 0.542 4.882 4.340 0.000 0.000 0.264 52 L C -1.200 175.896 176.870 0.376 0.000 1.008 52 L CA -1.340 53.711 54.840 0.352 0.000 0.819 52 L CB 1.620 43.798 42.059 0.198 0.000 1.339 52 L HN 0.427 nan 8.230 nan 0.000 0.420 53 L N 2.572 123.940 121.223 0.242 0.000 2.406 53 L HA 0.573 4.913 4.340 0.000 0.000 0.272 53 L C -1.116 175.713 176.870 -0.070 0.000 0.980 53 L CA -0.302 54.450 54.840 -0.147 0.000 0.831 53 L CB 1.967 43.716 42.059 -0.516 0.000 1.253 53 L HN 0.247 nan 8.230 nan 0.000 0.406 54 V N 6.743 126.603 119.914 -0.091 0.000 2.347 54 V HA 0.479 4.599 4.120 0.000 0.000 0.280 54 V C 0.147 176.224 176.094 -0.027 0.000 1.021 54 V CA -0.299 61.999 62.300 -0.004 0.000 0.847 54 V CB 1.299 33.145 31.823 0.039 0.000 0.990 54 V HN 0.610 nan 8.190 nan 0.000 0.444 55 I N 5.891 126.472 120.570 0.018 0.000 2.339 55 I HA 0.503 4.673 4.170 0.000 0.000 0.290 55 I C 0.184 176.354 176.117 0.088 0.000 0.994 55 I CA -0.489 60.819 61.300 0.014 0.000 1.191 55 I CB 1.313 39.302 38.000 -0.019 0.000 1.343 55 I HN 0.455 nan 8.210 nan 0.000 0.458 56 R N 4.125 124.689 120.500 0.107 0.000 2.265 56 R HA 0.364 4.705 4.340 0.000 0.000 0.328 56 R C -0.471 175.869 176.300 0.068 0.000 0.969 56 R CA -0.590 55.572 56.100 0.103 0.000 0.832 56 R CB 1.669 32.058 30.300 0.149 0.000 1.139 56 R HN 0.589 nan 8.270 nan 0.000 0.457 57 T N 0.759 115.333 114.554 0.034 0.000 2.738 57 T HA 0.388 4.738 4.350 0.000 0.000 0.298 57 T C 0.149 174.813 174.700 -0.060 0.000 0.962 57 T CA -0.706 61.439 62.100 0.074 0.000 0.972 57 T CB 1.369 70.336 68.868 0.166 0.000 0.928 57 T HN 0.402 nan 8.240 nan 0.000 0.474 58 K N 1.819 122.219 120.400 -0.000 0.000 1.828 58 K HA 0.839 5.159 4.320 0.000 0.000 0.268 58 K C 0.802 177.402 176.600 0.001 0.000 0.973 58 K CA -0.748 55.473 56.287 -0.109 0.000 1.093 58 K CB 0.415 32.849 32.500 -0.110 0.000 2.798 58 K HN 0.880 nan 8.250 nan 0.000 1.015 59 G N 0.271 109.062 108.800 -0.014 0.000 2.584 59 G HA2 -0.173 3.787 3.960 0.000 0.000 0.229 59 G HA3 -0.173 3.787 3.960 0.000 0.000 0.229 59 G C -0.626 174.307 174.900 0.055 0.000 1.320 59 G CA -0.116 45.056 45.100 0.119 0.000 0.891 59 G HN 0.775 nan 8.290 nan 0.000 0.573 60 T N -1.579 113.071 114.554 0.160 0.000 3.012 60 T HA 0.606 4.957 4.350 0.000 0.000 0.330 60 T C -0.751 174.049 174.700 0.167 0.000 1.321 60 T CA -0.249 61.872 62.100 0.035 0.000 1.067 60 T CB 1.198 70.032 68.868 -0.056 0.000 1.235 60 T HN 1.108 nan 8.240 nan 0.000 0.479 61 I N 3.786 124.444 120.570 0.146 0.000 2.321 61 I HA 0.570 4.740 4.170 0.000 0.000 0.291 61 I C 1.116 177.387 176.117 0.256 0.000 0.998 61 I CA -0.959 60.511 61.300 0.283 0.000 1.227 61 I CB 1.352 39.618 38.000 0.444 0.000 1.368 61 I HN 0.935 nan 8.210 nan 0.000 0.466 62 A N 4.668 127.641 122.820 0.254 0.000 2.483 62 A HA 0.370 4.690 4.320 0.000 0.000 0.238 62 A C 1.369 179.150 177.584 0.329 0.000 1.070 62 A CA 0.409 52.582 52.037 0.226 0.000 0.770 62 A CB 0.259 19.372 19.000 0.189 0.000 1.008 62 A HN 0.963 nan 8.150 nan 0.000 0.497 63 G N -0.719 108.267 108.800 0.311 0.000 2.404 63 G HA2 0.084 4.044 3.960 0.000 0.000 0.214 63 G HA3 0.084 4.044 3.960 0.000 0.000 0.214 63 G C 0.573 175.641 174.900 0.280 0.000 1.189 63 G CA 0.835 46.179 45.100 0.407 0.000 0.789 63 G HN 0.990 nan 8.290 nan 0.000 0.533 64 Q N -1.890 118.038 119.800 0.214 0.000 2.501 64 Q HA -0.212 4.128 4.340 0.000 0.000 0.275 64 Q C -0.519 175.580 176.000 0.165 0.000 1.074 64 Q CA 0.151 56.045 55.803 0.152 0.000 0.974 64 Q CB -2.076 26.719 28.738 0.095 0.000 1.307 64 Q HN 0.630 nan 8.270 nan 0.000 0.513 65 Y N 2.238 122.572 120.300 0.057 0.000 2.632 65 Y HA 0.184 4.734 4.550 0.000 0.000 0.329 65 Y C 0.501 176.384 175.900 -0.028 0.000 1.174 65 Y CA 1.020 59.126 58.100 0.009 0.000 1.469 65 Y CB 0.364 38.805 38.460 -0.030 0.000 1.242 65 Y HN 0.235 nan 8.280 nan 0.000 0.540 66 R N 3.163 123.554 120.500 -0.182 0.000 2.739 66 R HA 0.500 4.840 4.340 0.000 0.000 0.266 66 R C -2.394 173.787 176.300 -0.197 0.000 1.044 66 R CA -1.054 54.969 56.100 -0.129 0.000 0.885 66 R CB 0.262 30.555 30.300 -0.013 0.000 1.260 66 R HN 0.351 nan 8.270 nan 0.000 0.477 67 V N 4.185 123.998 119.914 -0.168 0.000 2.421 67 V HA 0.055 4.175 4.120 0.000 0.000 0.271 67 V C 0.451 176.509 176.094 -0.061 0.000 1.031 67 V CA 0.097 62.294 62.300 -0.172 0.000 1.032 67 V CB -0.365 31.420 31.823 -0.064 0.000 1.009 67 V HN 0.819 nan 8.190 nan 0.000 0.477 68 Y N 3.063 123.299 120.300 -0.107 0.000 2.503 68 Y HA 0.369 4.919 4.550 0.000 0.000 0.277 68 Y C 0.960 176.848 175.900 -0.019 0.000 1.102 68 Y CA 0.036 58.083 58.100 -0.087 0.000 1.261 68 Y CB 0.044 38.411 38.460 -0.154 0.000 1.096 68 Y HN 0.563 nan 8.280 nan 0.000 0.546 69 S N 0.000 115.259 115.700 -0.735 0.000 2.569 69 S HA 0.513 4.983 4.470 0.000 0.000 0.280 69 S C -0.874 173.581 174.600 -0.242 0.000 1.111 69 S CA -0.778 57.173 58.200 -0.414 0.000 0.887 69 S CB 2.471 65.403 63.200 -0.446 0.000 1.095 69 S HN 0.378 nan 8.310 nan 0.000 0.476 70 E N 1.282 121.426 120.200 -0.093 0.000 3.284 70 E HA 0.115 4.465 4.350 0.000 0.000 0.277 70 E C -0.829 175.775 176.600 0.007 0.000 1.218 70 E CA -0.192 56.196 56.400 -0.020 0.000 0.925 70 E CB 0.373 30.074 29.700 0.002 0.000 1.409 70 E HN 0.809 nan 8.360 nan 0.000 0.388 71 E N 2.344 122.554 120.200 0.017 0.000 1.892 71 E HA 0.446 4.796 4.350 0.000 0.000 0.271 71 E C 0.448 177.078 176.600 0.050 0.000 1.146 71 E CA -0.097 56.323 56.400 0.033 0.000 1.096 71 E CB 0.588 30.312 29.700 0.039 0.000 1.155 71 E HN 0.578 nan 8.360 nan 0.000 0.458 72 G N 1.291 110.118 108.800 0.045 0.000 2.592 72 G HA2 -0.067 3.893 3.960 0.000 0.000 0.684 72 G HA3 -0.067 3.893 3.960 0.000 0.000 0.684 72 G C 0.232 175.169 174.900 0.062 0.000 1.291 72 G CA -0.396 44.735 45.100 0.051 0.000 0.891 72 G HN 0.624 nan 8.290 nan 0.000 0.544 73 A N -0.803 122.052 122.820 0.059 0.000 2.267 73 A HA 0.374 4.694 4.320 0.000 0.000 0.213 73 A C 1.474 179.144 177.584 0.143 0.000 1.192 73 A CA 1.260 53.339 52.037 0.069 0.000 0.851 73 A CB -0.091 18.919 19.000 0.016 0.000 0.881 73 A HN 0.646 nan 8.150 nan 0.000 0.494 74 N N -0.573 118.216 118.700 0.150 0.000 2.203 74 N HA 0.132 4.872 4.740 0.000 0.000 0.207 74 N C -0.847 174.869 175.510 0.342 0.000 1.130 74 N CA 0.111 53.300 53.050 0.232 0.000 0.861 74 N CB 0.456 39.042 38.487 0.165 0.000 1.005 74 N HN 0.229 nan 8.380 nan 0.000 0.507 75 K N 0.455 121.010 120.400 0.258 0.000 2.535 75 K HA 0.420 4.740 4.320 0.000 0.000 0.251 75 K C -1.461 175.233 176.600 0.156 0.000 0.942 75 K CA -0.491 55.934 56.287 0.229 0.000 0.798 75 K CB 2.594 35.194 32.500 0.167 0.000 1.267 75 K HN -0.169 nan 8.250 nan 0.000 0.434 76 S N 0.594 116.392 115.700 0.163 0.000 2.552 76 S HA 0.734 5.204 4.470 0.000 0.000 0.272 76 S C -1.394 173.357 174.600 0.252 0.000 1.150 76 S CA -0.593 57.701 58.200 0.156 0.000 0.849 76 S CB 1.643 64.968 63.200 0.207 0.000 1.113 76 S HN 0.746 nan 8.310 nan 0.000 0.458 77 G N 1.213 110.002 108.800 -0.019 0.000 2.481 77 G HA2 0.715 4.675 3.960 0.000 0.000 0.315 77 G HA3 0.715 4.675 3.960 0.000 0.000 0.315 77 G C -1.841 172.947 174.900 -0.187 0.000 1.231 77 G CA -0.576 44.491 45.100 -0.055 0.000 0.968 77 G HN 0.796 nan 8.290 nan 0.000 0.482 78 L N 1.387 122.651 121.223 0.068 0.000 2.381 78 L HA 0.822 5.162 4.340 0.000 0.000 0.274 78 L C 0.119 177.132 176.870 0.237 0.000 0.988 78 L CA -0.638 54.084 54.840 -0.196 0.000 0.824 78 L CB 1.754 43.268 42.059 -0.910 0.000 1.263 78 L HN 0.751 nan 8.230 nan 0.000 0.410 79 A N 5.713 128.627 122.820 0.157 0.000 2.290 79 A HA 0.808 5.128 4.320 0.000 0.000 0.310 79 A C -1.230 176.408 177.584 0.090 0.000 1.202 79 A CA -0.432 51.688 52.037 0.139 0.000 0.837 79 A CB 0.401 19.320 19.000 -0.136 0.000 1.139 79 A HN 0.823 nan 8.150 nan 0.000 0.509 80 W N 1.984 123.252 121.300 -0.053 0.000 3.167 80 W HA 0.544 5.204 4.660 0.000 0.000 0.324 80 W C -3.401 173.132 176.519 0.023 0.000 1.230 80 W CA -2.703 54.609 57.345 -0.055 0.000 1.184 80 W CB 1.093 30.443 29.460 -0.185 0.000 1.414 80 W HN 0.436 nan 8.180 nan 0.000 0.551 81 P HA 0.047 nan 4.420 nan 0.000 0.280 81 P C 0.795 178.047 177.300 -0.080 0.000 1.300 81 P CA 0.226 63.257 63.100 -0.116 0.000 0.785 81 P CB 1.136 32.747 31.700 -0.149 0.000 0.874 82 S N 2.886 118.304 115.700 -0.471 0.000 2.503 82 S HA 0.416 4.886 4.470 0.000 0.000 0.217 82 S C 0.732 175.326 174.600 -0.011 0.000 0.999 82 S CA -0.026 57.968 58.200 -0.344 0.000 0.914 82 S CB 0.083 62.892 63.200 -0.651 0.000 0.782 82 S HN 0.612 nan 8.310 nan 0.000 0.520 83 A N 0.300 123.024 122.820 -0.161 0.000 2.589 83 A HA 0.713 5.033 4.320 0.000 0.000 0.296 83 A C -1.755 175.655 177.584 -0.290 0.000 1.062 83 A CA -0.732 51.265 52.037 -0.067 0.000 0.686 83 A CB 0.767 19.759 19.000 -0.012 0.000 1.282 83 A HN 0.245 nan 8.150 nan 0.000 0.404 84 F N 1.073 121.093 119.950 0.116 0.000 2.540 84 F HA 0.676 5.203 4.527 0.000 0.000 0.317 84 F C 0.397 176.257 175.800 0.101 0.000 1.104 84 F CA -0.228 57.830 58.000 0.097 0.000 0.913 84 F CB 2.649 41.663 39.000 0.023 0.000 1.170 84 F HN 0.494 nan 8.300 nan 0.000 0.450 85 K N 2.037 122.615 120.400 0.295 0.000 2.469 85 K HA 0.815 5.135 4.320 0.000 0.000 0.254 85 K C -1.793 174.918 176.600 0.186 0.000 0.939 85 K CA -1.034 55.389 56.287 0.226 0.000 0.812 85 K CB 3.321 35.908 32.500 0.145 0.000 1.301 85 K HN 0.332 nan 8.250 nan 0.000 0.433 86 V N 2.560 122.606 119.914 0.220 0.000 2.623 86 V HA 0.325 4.446 4.120 0.000 0.000 0.304 86 V C -1.197 175.064 176.094 0.278 0.000 1.054 86 V CA -0.767 61.628 62.300 0.158 0.000 0.882 86 V CB 1.860 33.788 31.823 0.175 0.000 1.002 86 V HN 0.733 nan 8.190 nan 0.000 0.424 87 Q N 4.497 124.439 119.800 0.236 0.000 2.359 87 Q HA 0.775 5.116 4.340 0.000 0.000 0.274 87 Q C -1.809 174.319 176.000 0.213 0.000 1.074 87 Q CA -0.811 55.107 55.803 0.192 0.000 0.810 87 Q CB 3.132 31.937 28.738 0.111 0.000 1.342 87 Q HN 0.532 nan 8.270 nan 0.000 0.427 88 L N 1.538 122.870 121.223 0.183 0.000 2.362 88 L HA 0.571 4.911 4.340 0.000 0.000 0.271 88 L C -0.698 176.242 176.870 0.116 0.000 1.002 88 L CA -0.333 54.615 54.840 0.180 0.000 0.818 88 L CB 2.060 44.247 42.059 0.214 0.000 1.298 88 L HN 0.546 nan 8.230 nan 0.000 0.420 89 Q N 2.361 122.230 119.800 0.115 0.000 2.284 89 Q HA 0.596 4.936 4.340 0.000 0.000 0.269 89 Q C -1.907 174.148 176.000 0.091 0.000 1.026 89 Q CA -0.610 55.243 55.803 0.084 0.000 0.831 89 Q CB 2.176 30.953 28.738 0.065 0.000 1.322 89 Q HN 0.575 nan 8.270 nan 0.000 0.419 90 L N 4.914 126.187 121.223 0.084 0.000 2.289 90 L HA 0.519 4.859 4.340 0.000 0.000 0.285 90 L C -2.172 174.739 176.870 0.069 0.000 1.049 90 L CA -1.948 52.945 54.840 0.088 0.000 0.804 90 L CB 1.188 43.306 42.059 0.099 0.000 1.195 90 L HN 0.479 nan 8.230 nan 0.000 0.428 91 P HA -0.022 nan 4.420 nan 0.000 0.266 91 P C 0.101 177.428 177.300 0.046 0.000 1.195 91 P CA -0.123 63.007 63.100 0.051 0.000 0.768 91 P CB 0.530 32.260 31.700 0.050 0.000 0.838 92 D N 2.151 122.572 120.400 0.035 0.000 2.218 92 D HA -0.231 4.409 4.640 0.000 0.000 0.194 92 D C 1.229 177.547 176.300 0.029 0.000 1.007 92 D CA 1.544 55.561 54.000 0.029 0.000 0.879 92 D CB -0.426 40.387 40.800 0.021 0.000 0.918 92 D HN 0.557 nan 8.370 nan 0.000 0.449 93 N N 1.095 119.814 118.700 0.032 0.000 2.467 93 N HA -0.100 4.640 4.740 0.000 0.000 0.184 93 N C 0.315 175.847 175.510 0.038 0.000 1.106 93 N CA 0.366 53.434 53.050 0.030 0.000 0.892 93 N CB -0.007 38.498 38.487 0.028 0.000 0.969 93 N HN 0.106 nan 8.380 nan 0.000 0.454 94 E N 1.060 121.289 120.200 0.050 0.000 2.384 94 E HA -0.018 4.332 4.350 0.000 0.000 0.266 94 E C 0.837 177.467 176.600 0.050 0.000 1.012 94 E CA -0.104 56.335 56.400 0.064 0.000 0.901 94 E CB 2.471 32.224 29.700 0.089 0.000 0.967 94 E HN -0.010 nan 8.360 nan 0.000 0.435 95 V N 2.095 122.034 119.914 0.042 0.000 3.235 95 V HA 0.127 4.247 4.120 0.000 0.000 0.259 95 V C 0.712 176.807 176.094 0.003 0.000 1.133 95 V CA 1.010 63.317 62.300 0.012 0.000 1.128 95 V CB -0.021 31.796 31.823 -0.011 0.000 0.757 95 V HN 0.644 nan 8.190 nan 0.000 0.469 96 A N 0.514 123.357 122.820 0.038 0.000 2.406 96 A HA 0.542 4.862 4.320 0.000 0.000 0.243 96 A C -0.044 177.584 177.584 0.073 0.000 1.082 96 A CA 0.053 52.119 52.037 0.049 0.000 0.786 96 A CB 0.227 19.354 19.000 0.211 0.000 1.029 96 A HN 0.713 nan 8.150 nan 0.000 0.495 97 Q N -0.112 119.733 119.800 0.075 0.000 2.421 97 Q HA 0.501 4.841 4.340 0.000 0.000 0.280 97 Q C -1.209 174.861 176.000 0.116 0.000 1.085 97 Q CA -0.636 55.216 55.803 0.082 0.000 0.807 97 Q CB 2.336 31.104 28.738 0.048 0.000 1.405 97 Q HN 0.700 nan 8.270 nan 0.000 0.419 98 I N 1.268 121.912 120.570 0.123 0.000 2.452 98 I HA 0.002 4.172 4.170 0.000 0.000 0.287 98 I C 0.840 177.045 176.117 0.148 0.000 1.079 98 I CA 0.457 61.855 61.300 0.162 0.000 1.387 98 I CB 1.148 39.252 38.000 0.175 0.000 1.404 98 I HN 0.714 nan 8.210 nan 0.000 0.522 99 S N 3.741 119.514 115.700 0.121 0.000 2.599 99 S HA 0.119 4.589 4.470 0.000 0.000 0.236 99 S C 0.180 174.728 174.600 -0.087 0.000 1.077 99 S CA 0.204 58.433 58.200 0.048 0.000 0.906 99 S CB 0.330 63.563 63.200 0.055 0.000 0.804 99 S HN 0.770 nan 8.310 nan 0.000 0.497 100 D N -1.250 119.064 120.400 -0.143 0.000 2.665 100 D HA 0.509 5.149 4.640 0.000 0.000 0.287 100 D C -1.918 174.179 176.300 -0.338 0.000 1.266 100 D CA -0.345 53.342 54.000 -0.522 0.000 0.830 100 D CB 1.825 42.480 40.800 -0.242 0.000 1.356 100 D HN 0.319 nan 8.370 nan 0.000 0.437 101 Y N -1.259 119.171 120.300 0.216 0.000 2.620 101 Y HA 0.618 5.169 4.550 0.000 0.000 0.331 101 Y C -1.779 174.390 175.900 0.448 0.000 1.173 101 Y CA -1.256 57.055 58.100 0.352 0.000 1.076 101 Y CB 1.139 39.746 38.460 0.246 0.000 1.336 101 Y HN 0.350 nan 8.280 nan 0.000 0.459 102 Y N 2.950 123.599 120.300 0.581 0.000 2.480 102 Y HA 0.611 5.161 4.550 0.000 0.000 0.329 102 Y C -3.021 173.106 175.900 0.378 0.000 1.127 102 Y CA -2.163 56.185 58.100 0.413 0.000 1.037 102 Y CB 2.814 41.405 38.460 0.218 0.000 1.320 102 Y HN 0.523 nan 8.280 nan 0.000 0.446 103 P HA 0.379 nan 4.420 nan 0.000 0.275 103 P C -1.114 176.161 177.300 -0.042 0.000 1.266 103 P CA -0.118 62.509 63.100 -0.789 0.000 0.793 103 P CB 1.643 33.039 31.700 -0.508 0.000 1.074 104 R N -0.399 120.034 120.500 -0.111 0.000 3.076 104 R HA 0.441 4.781 4.340 0.000 0.000 0.239 104 R C -0.099 176.206 176.300 0.007 0.000 1.392 104 R CA -1.033 55.092 56.100 0.043 0.000 1.044 104 R CB 0.378 30.758 30.300 0.132 0.000 1.389 104 R HN 0.399 nan 8.270 nan 0.000 0.498 105 N N 1.327 120.032 118.700 0.008 0.000 2.458 105 N HA 0.088 4.828 4.740 0.000 0.000 0.270 105 N C -0.582 174.943 175.510 0.026 0.000 1.102 105 N CA 0.030 53.084 53.050 0.006 0.000 0.967 105 N CB 1.388 39.868 38.487 -0.012 0.000 1.078 105 N HN 0.509 nan 8.380 nan 0.000 0.471 106 S N 1.373 117.092 115.700 0.031 0.000 2.565 106 S HA 0.523 4.993 4.470 0.000 0.000 0.290 106 S C 0.309 174.929 174.600 0.034 0.000 1.150 106 S CA -0.924 57.300 58.200 0.041 0.000 1.058 106 S CB 0.956 64.186 63.200 0.051 0.000 1.032 106 S HN 0.391 nan 8.310 nan 0.000 0.510 107 I N 3.077 123.668 120.570 0.034 0.000 2.517 107 I HA 0.115 4.285 4.170 0.000 0.000 0.285 107 I C 0.033 176.168 176.117 0.030 0.000 1.106 107 I CA -0.157 61.159 61.300 0.026 0.000 1.402 107 I CB 0.180 38.193 38.000 0.022 0.000 1.399 107 I HN 0.623 nan 8.210 nan 0.000 0.535 108 D N 4.579 124.996 120.400 0.027 0.000 2.354 108 D HA 0.382 5.022 4.640 0.000 0.000 0.247 108 D C 0.335 176.654 176.300 0.032 0.000 1.138 108 D CA -0.024 53.998 54.000 0.037 0.000 0.958 108 D CB 1.392 42.216 40.800 0.040 0.000 1.144 108 D HN 0.588 nan 8.370 nan 0.000 0.458 109 T N -3.019 111.564 114.554 0.048 0.000 2.865 109 T HA 0.743 5.093 4.350 0.000 0.000 0.294 109 T C -0.736 174.009 174.700 0.074 0.000 1.119 109 T CA -1.001 61.126 62.100 0.045 0.000 1.007 109 T CB 2.556 71.450 68.868 0.044 0.000 1.225 109 T HN 0.533 nan 8.240 nan 0.000 0.515 110 K N 0.176 120.619 120.400 0.071 0.000 2.556 110 K HA 0.579 4.899 4.320 0.000 0.000 0.274 110 K C -1.558 175.112 176.600 0.116 0.000 0.966 110 K CA -0.935 55.426 56.287 0.123 0.000 0.865 110 K CB 2.256 34.799 32.500 0.071 0.000 1.444 110 K HN 0.713 nan 8.250 nan 0.000 0.433 111 E N 1.193 121.498 120.200 0.175 0.000 2.171 111 E HA 0.245 4.595 4.350 0.000 0.000 0.271 111 E C -1.789 174.935 176.600 0.207 0.000 0.916 111 E CA -0.825 55.641 56.400 0.111 0.000 0.774 111 E CB 1.825 31.596 29.700 0.119 0.000 1.128 111 E HN 0.443 nan 8.360 nan 0.000 0.403 112 Y N 2.764 123.003 120.300 -0.102 0.000 2.341 112 Y HA 0.384 4.935 4.550 0.000 0.000 0.338 112 Y C -1.372 174.456 175.900 -0.121 0.000 0.965 112 Y CA -0.972 57.134 58.100 0.009 0.000 1.108 112 Y CB 0.793 39.262 38.460 0.015 0.000 1.180 112 Y HN 0.421 nan 8.280 nan 0.000 0.458 113 F N 3.622 123.372 119.950 -0.333 0.000 2.426 113 F HA 0.450 4.977 4.527 0.000 0.000 0.348 113 F C -0.240 175.349 175.800 -0.351 0.000 1.124 113 F CA -0.789 57.071 58.000 -0.234 0.000 1.008 113 F CB 1.829 40.738 39.000 -0.151 0.000 1.139 113 F HN 0.390 nan 8.300 nan 0.000 0.452 114 S N 1.220 116.888 115.700 -0.054 0.000 2.478 114 S HA 0.823 5.293 4.470 0.000 0.000 0.312 114 S C -0.534 173.990 174.600 -0.127 0.000 1.094 114 S CA -0.646 57.462 58.200 -0.153 0.000 1.081 114 S CB 1.565 64.815 63.200 0.083 0.000 1.007 114 S HN 0.468 nan 8.310 nan 0.000 0.475 115 T N 3.165 117.586 114.554 -0.221 0.000 2.887 115 T HA 0.695 5.045 4.350 0.000 0.000 0.288 115 T C -1.269 173.366 174.700 -0.109 0.000 1.021 115 T CA -0.609 61.422 62.100 -0.115 0.000 1.000 115 T CB 1.413 70.228 68.868 -0.089 0.000 1.034 115 T HN 0.654 nan 8.240 nan 0.000 0.467 116 L N 2.323 123.525 121.223 -0.035 0.000 2.438 116 L HA 0.741 5.081 4.340 0.000 0.000 0.270 116 L C -1.085 175.821 176.870 0.060 0.000 0.972 116 L CA 0.067 54.912 54.840 0.008 0.000 0.831 116 L CB 2.023 44.100 42.059 0.031 0.000 1.273 116 L HN 0.709 nan 8.230 nan 0.000 0.405 117 T N 4.646 119.241 114.554 0.068 0.000 2.921 117 T HA 0.697 5.047 4.350 0.000 0.000 0.297 117 T C -1.494 173.275 174.700 0.114 0.000 1.013 117 T CA -0.301 61.830 62.100 0.051 0.000 0.990 117 T CB 1.208 70.056 68.868 -0.032 0.000 1.023 117 T HN 0.506 nan 8.240 nan 0.000 0.447 118 Y N -0.158 120.079 120.300 -0.105 0.000 2.588 118 Y HA 0.950 5.500 4.550 0.000 0.000 0.343 118 Y C -0.197 175.579 175.900 -0.206 0.000 1.065 118 Y CA -1.406 56.594 58.100 -0.167 0.000 1.038 118 Y CB 1.321 39.673 38.460 -0.180 0.000 1.297 118 Y HN 0.973 nan 8.280 nan 0.000 0.467 119 G N 0.568 109.193 108.800 -0.292 0.000 2.548 119 G HA2 0.606 4.566 3.960 0.000 0.000 0.301 119 G HA3 0.606 4.566 3.960 0.000 0.000 0.301 119 G C -2.533 172.062 174.900 -0.508 0.000 1.349 119 G CA -0.997 43.883 45.100 -0.368 0.000 0.792 119 G HN 0.489 nan 8.290 nan 0.000 0.481 120 F N 0.755 120.704 119.950 -0.002 0.000 2.603 120 F HA 0.681 5.207 4.527 -0.000 0.000 0.317 120 F C -0.194 175.605 175.800 -0.002 0.000 1.066 120 F CA -0.968 57.039 58.000 0.012 0.000 0.941 120 F CB 2.842 41.854 39.000 0.020 0.000 1.291 120 F HN 0.582 nan 8.300 nan 0.000 0.472 121 N N 0.336 119.177 118.700 0.235 0.000 2.493 121 N HA 0.489 5.229 4.740 0.000 0.000 0.279 121 N C -1.097 174.467 175.510 0.090 0.000 1.082 121 N CA -0.582 52.539 53.050 0.117 0.000 0.963 121 N CB 1.748 40.277 38.487 0.070 0.000 1.627 121 N HN 0.757 nan 8.380 nan 0.000 0.499 122 G N 0.340 109.173 108.800 0.056 0.000 2.521 122 G HA2 0.544 4.504 3.960 0.000 0.000 0.323 122 G HA3 0.544 4.504 3.960 0.000 0.000 0.323 122 G C -0.916 173.999 174.900 0.025 0.000 1.211 122 G CA -0.566 44.553 45.100 0.033 0.000 0.979 122 G HN 0.728 nan 8.290 nan 0.000 0.490 123 N N -1.138 117.572 118.700 0.017 0.000 2.648 123 N HA 0.329 5.069 4.740 0.000 0.000 0.272 123 N C -1.521 173.995 175.510 0.009 0.000 1.118 123 N CA -0.383 52.675 53.050 0.013 0.000 0.973 123 N CB 1.959 40.456 38.487 0.016 0.000 1.565 123 N HN 0.310 nan 8.380 nan 0.000 0.542 124 V N 2.602 122.520 119.914 0.006 0.000 2.384 124 V HA 0.611 4.732 4.120 0.000 0.000 0.287 124 V C 0.114 176.210 176.094 0.004 0.000 1.020 124 V CA -0.288 62.014 62.300 0.004 0.000 0.850 124 V CB 1.427 33.251 31.823 0.002 0.000 0.987 124 V HN 0.712 nan 8.190 nan 0.000 0.436 125 T N 2.724 117.280 114.554 0.004 0.000 2.949 125 T HA 0.899 5.249 4.350 0.000 0.000 0.287 125 T C 0.134 174.836 174.700 0.002 0.000 1.034 125 T CA -0.454 61.648 62.100 0.003 0.000 1.018 125 T CB 1.978 70.849 68.868 0.004 0.000 1.135 125 T HN 1.097 nan 8.240 nan 0.000 0.532 126 G N 0.709 109.510 108.800 0.002 0.000 2.616 126 G HA2 0.562 4.522 3.960 0.000 0.000 0.294 126 G HA3 0.562 4.522 3.960 0.000 0.000 0.294 126 G C -2.190 172.711 174.900 0.001 0.000 1.489 126 G CA -0.882 44.219 45.100 0.001 0.000 0.836 126 G HN 0.793 nan 8.290 nan 0.000 0.527 127 D N -1.389 119.012 120.400 0.001 0.000 2.732 127 D HA 0.505 5.145 4.640 0.000 0.000 0.292 127 D C 0.633 176.934 176.300 0.001 0.000 1.135 127 D CA -0.277 53.724 54.000 0.001 0.000 1.071 127 D CB 0.897 41.698 40.800 0.001 0.000 1.457 127 D HN 0.349 nan 8.370 nan 0.000 0.547 128 D N -1.413 118.988 120.400 0.001 0.000 2.269 128 D HA -0.139 4.501 4.640 0.000 0.000 0.208 128 D C 1.593 177.894 176.300 0.001 0.000 0.963 128 D CA 1.571 55.572 54.000 0.001 0.000 0.864 128 D CB -1.049 39.751 40.800 0.001 0.000 0.936 128 D HN 0.494 nan 8.370 nan 0.000 0.505 129 T N -4.187 110.368 114.554 0.001 0.000 3.085 129 T HA 0.311 4.661 4.350 0.000 0.000 0.263 129 T C 1.794 176.494 174.700 0.001 0.000 1.127 129 T CA 0.830 62.930 62.100 0.001 0.000 1.103 129 T CB -0.057 68.812 68.868 0.001 0.000 0.921 129 T HN 0.428 nan 8.240 nan 0.000 0.510 130 G N 1.043 109.843 108.800 0.001 0.000 2.231 130 G HA2 -0.213 3.747 3.960 0.000 0.000 0.206 130 G HA3 -0.213 3.747 3.960 0.000 0.000 0.206 130 G C 0.023 174.924 174.900 0.001 0.000 0.996 130 G CA -0.028 45.072 45.100 0.001 0.000 0.645 130 G HN 0.814 nan 8.290 nan 0.000 0.498 131 K N 0.822 121.223 120.400 0.001 0.000 2.469 131 K HA 0.348 4.668 4.320 0.000 0.000 0.274 131 K C -0.188 176.413 176.600 0.001 0.000 0.983 131 K CA 0.221 56.509 56.287 0.001 0.000 0.974 131 K CB 0.091 32.592 32.500 0.002 0.000 0.913 131 K HN 0.076 nan 8.250 nan 0.000 0.493 132 I N 3.938 124.509 120.570 0.001 0.000 2.493 132 I HA 0.230 4.400 4.170 0.000 0.000 0.279 132 I C 0.478 176.596 176.117 0.001 0.000 1.045 132 I CA -0.345 60.956 61.300 0.001 0.000 1.106 132 I CB 0.700 38.700 38.000 0.000 0.000 1.216 132 I HN 0.792 nan 8.210 nan 0.000 0.459 133 G N 3.485 112.286 108.800 0.002 0.000 2.502 133 G HA2 0.784 4.744 3.960 0.000 0.000 0.305 133 G HA3 0.784 4.744 3.960 0.000 0.000 0.305 133 G C -0.339 174.563 174.900 0.003 0.000 1.190 133 G CA -0.587 44.514 45.100 0.003 0.000 0.933 133 G HN 0.737 nan 8.290 nan 0.000 0.503 134 G N -1.499 107.304 108.800 0.004 0.000 2.718 134 G HA2 0.631 4.591 3.960 0.000 0.000 0.295 134 G HA3 0.631 4.591 3.960 0.000 0.000 0.295 134 G C -2.202 172.703 174.900 0.008 0.000 1.421 134 G CA -0.509 44.594 45.100 0.005 0.000 0.902 134 G HN 1.047 nan 8.290 nan 0.000 0.501 135 L N 0.509 121.738 121.223 0.011 0.000 2.565 135 L HA 0.726 5.066 4.340 0.000 0.000 0.261 135 L C -1.486 175.398 176.870 0.023 0.000 0.932 135 L CA -0.524 54.326 54.840 0.017 0.000 0.878 135 L CB 1.924 43.995 42.059 0.019 0.000 1.333 135 L HN 0.544 nan 8.230 nan 0.000 0.409 136 I N 3.836 124.425 120.570 0.031 0.000 2.478 136 I HA 0.743 4.913 4.170 0.000 0.000 0.287 136 I C 0.137 176.304 176.117 0.082 0.000 1.042 136 I CA -0.438 60.890 61.300 0.046 0.000 1.067 136 I CB 2.035 40.045 38.000 0.017 0.000 1.233 136 I HN 0.731 nan 8.210 nan 0.000 0.431 137 G N 3.916 112.794 108.800 0.129 0.000 2.658 137 G HA2 0.899 4.859 3.960 0.000 0.000 0.292 137 G HA3 0.899 4.859 3.960 0.000 0.000 0.292 137 G C -1.699 173.354 174.900 0.255 0.000 1.320 137 G CA -0.647 44.541 45.100 0.147 0.000 0.933 137 G HN 0.749 nan 8.290 nan 0.000 0.476 138 A N 0.137 123.052 122.820 0.158 0.000 2.556 138 A HA 0.901 5.221 4.320 0.000 0.000 0.294 138 A C -0.900 176.650 177.584 -0.056 0.000 1.091 138 A CA -0.764 51.289 52.037 0.026 0.000 0.704 138 A CB 2.036 21.105 19.000 0.115 0.000 1.300 138 A HN 1.520 nan 8.150 nan 0.000 0.406 139 N N -1.272 117.338 118.700 -0.150 0.000 2.504 139 N HA 0.616 5.356 4.740 0.000 0.000 0.268 139 N C -1.698 173.774 175.510 -0.063 0.000 1.184 139 N CA -0.603 52.400 53.050 -0.079 0.000 0.875 139 N CB 1.783 40.236 38.487 -0.056 0.000 1.630 139 N HN 0.524 nan 8.380 nan 0.000 0.486 140 V N -0.028 119.871 119.914 -0.025 0.000 2.888 140 V HA 0.840 4.960 4.120 0.000 0.000 0.309 140 V C -0.782 175.312 176.094 0.000 0.000 1.114 140 V CA -0.561 61.743 62.300 0.007 0.000 0.940 140 V CB 1.949 33.762 31.823 -0.015 0.000 1.021 140 V HN 0.891 nan 8.190 nan 0.000 0.426 141 S N 3.765 119.470 115.700 0.008 0.000 2.541 141 S HA 0.757 5.227 4.470 0.000 0.000 0.271 141 S C -1.025 173.564 174.600 -0.019 0.000 1.133 141 S CA -0.523 57.672 58.200 -0.008 0.000 0.876 141 S CB 1.912 65.101 63.200 -0.019 0.000 1.105 141 S HN 0.558 nan 8.310 nan 0.000 0.470 142 I N 1.919 122.470 120.570 -0.031 0.000 2.478 142 I HA 0.603 4.773 4.170 0.000 0.000 0.287 142 I C 0.203 176.255 176.117 -0.109 0.000 1.042 142 I CA -0.422 60.834 61.300 -0.072 0.000 1.067 142 I CB 1.966 39.948 38.000 -0.029 0.000 1.233 142 I HN 0.763 nan 8.210 nan 0.000 0.431 143 G N 4.722 113.396 108.800 -0.210 0.000 2.524 143 G HA2 0.640 4.601 3.960 0.000 0.000 0.310 143 G HA3 0.640 4.601 3.960 0.000 0.000 0.310 143 G C -1.315 173.343 174.900 -0.404 0.000 1.279 143 G CA -0.296 44.686 45.100 -0.196 0.000 0.974 143 G HN 0.542 nan 8.290 nan 0.000 0.484 144 H N 0.187 119.219 119.070 -0.063 0.000 2.667 144 H HA 0.557 5.113 4.556 0.000 0.000 0.353 144 H C -0.831 174.405 175.328 -0.154 0.000 1.072 144 H CA -0.279 55.666 56.048 -0.172 0.000 1.214 144 H CB 2.587 32.295 29.762 -0.090 0.000 1.600 144 H HN 0.419 nan 8.280 nan 0.000 0.527 145 T N 3.483 117.970 114.554 -0.111 0.000 2.881 145 T HA 0.265 4.615 4.350 0.000 0.000 0.290 145 T C -0.561 174.192 174.700 0.088 0.000 1.000 145 T CA -0.642 61.451 62.100 -0.013 0.000 0.978 145 T CB 1.611 70.421 68.868 -0.096 0.000 0.997 145 T HN 0.232 nan 8.240 nan 0.000 0.443 146 L N 3.547 124.895 121.223 0.209 0.000 2.307 146 L HA 0.716 5.056 4.340 0.000 0.000 0.284 146 L C -0.408 176.686 176.870 0.373 0.000 1.023 146 L CA -0.307 54.754 54.840 0.368 0.000 0.810 146 L CB 0.986 43.265 42.059 0.368 0.000 1.231 146 L HN 0.521 nan 8.230 nan 0.000 0.423 147 K N 4.731 125.384 120.400 0.423 0.000 2.397 147 K HA 0.586 4.906 4.320 0.000 0.000 0.253 147 K C -2.104 174.753 176.600 0.427 0.000 0.932 147 K CA -0.608 55.889 56.287 0.351 0.000 0.795 147 K CB 1.423 34.108 32.500 0.308 0.000 1.159 147 K HN 0.660 nan 8.250 nan 0.000 0.424 148 Y N -0.403 119.948 120.300 0.086 0.000 2.480 148 Y HA 0.398 4.948 4.550 0.000 0.000 0.329 148 Y C -1.436 174.489 175.900 0.041 0.000 1.127 148 Y CA -1.328 56.810 58.100 0.064 0.000 1.037 148 Y CB 0.396 38.890 38.460 0.056 0.000 1.320 148 Y HN 0.087 nan 8.280 nan 0.000 0.446 149 V N 3.842 123.780 119.914 0.039 0.000 2.607 149 V HA 0.407 4.527 4.120 0.000 0.000 0.289 149 V C -0.453 175.639 176.094 -0.004 0.000 1.053 149 V CA -0.464 61.818 62.300 -0.030 0.000 0.996 149 V CB 1.274 33.110 31.823 0.021 0.000 0.995 149 V HN 0.834 nan 8.190 nan 0.000 0.476 150 Q N 5.051 124.817 119.800 -0.055 0.000 2.290 150 Q HA 0.418 4.758 4.340 0.000 0.000 0.269 150 Q C -2.583 173.403 176.000 -0.023 0.000 1.016 150 Q CA -1.579 54.212 55.803 -0.020 0.000 0.754 150 Q CB 2.585 31.291 28.738 -0.053 0.000 1.247 150 Q HN 0.596 nan 8.270 nan 0.000 0.451 151 P HA 0.104 nan 4.420 nan 0.000 0.274 151 P C -0.338 176.956 177.300 -0.011 0.000 1.237 151 P CA -0.245 62.872 63.100 0.029 0.000 0.793 151 P CB 1.243 32.984 31.700 0.067 0.000 0.977 152 D N -0.218 120.208 120.400 0.044 0.000 2.178 152 D HA -0.005 4.635 4.640 0.000 0.000 0.201 152 D C 0.159 176.364 176.300 -0.157 0.000 0.980 152 D CA 1.530 55.516 54.000 -0.024 0.000 0.842 152 D CB -0.181 40.750 40.800 0.217 0.000 0.948 152 D HN 0.296 nan 8.370 nan 0.000 0.472 153 F N -0.229 119.696 119.950 -0.042 0.000 2.576 153 F HA 0.379 4.906 4.527 0.000 0.000 0.313 153 F C 0.261 176.063 175.800 0.003 0.000 1.078 153 F CA -1.002 56.999 58.000 0.002 0.000 0.921 153 F CB 1.797 40.845 39.000 0.081 0.000 1.232 153 F HN -0.562 nan 8.300 nan 0.000 0.459 154 K N 0.991 121.497 120.400 0.177 0.000 2.138 154 K HA 0.586 4.906 4.320 0.000 0.000 0.263 154 K C -0.915 175.763 176.600 0.129 0.000 0.965 154 K CA -0.749 55.609 56.287 0.118 0.000 0.868 154 K CB 1.788 34.328 32.500 0.067 0.000 1.083 154 K HN 0.513 nan 8.250 nan 0.000 0.443 155 T N 3.495 118.114 114.554 0.108 0.000 2.756 155 T HA 0.444 4.794 4.350 0.000 0.000 0.290 155 T C -0.103 174.646 174.700 0.083 0.000 0.985 155 T CA -0.465 61.700 62.100 0.108 0.000 0.955 155 T CB 0.114 69.072 68.868 0.150 0.000 0.930 155 T HN 0.329 nan 8.240 nan 0.000 0.451 156 I N 3.424 124.031 120.570 0.062 0.000 2.509 156 I HA 0.406 4.576 4.170 0.000 0.000 0.293 156 I C -0.614 175.453 176.117 -0.082 0.000 1.020 156 I CA -1.227 60.075 61.300 0.004 0.000 1.088 156 I CB 2.132 40.125 38.000 -0.012 0.000 1.267 156 I HN 0.375 nan 8.210 nan 0.000 0.430 157 L N 6.541 127.657 121.223 -0.179 0.000 2.278 157 L HA 0.322 4.662 4.340 0.000 0.000 0.287 157 L C 0.136 176.752 176.870 -0.424 0.000 1.072 157 L CA 0.317 54.858 54.840 -0.498 0.000 0.819 157 L CB 0.238 42.044 42.059 -0.422 0.000 1.176 157 L HN 0.501 nan 8.230 nan 0.000 0.435 158 E N 2.863 122.769 120.200 -0.490 0.000 2.390 158 E HA 0.131 4.481 4.350 0.000 0.000 0.261 158 E C -0.084 176.296 176.600 -0.367 0.000 1.076 158 E CA -0.441 55.759 56.400 -0.333 0.000 0.905 158 E CB 0.531 30.069 29.700 -0.270 0.000 0.984 158 E HN 0.641 nan 8.360 nan 0.000 0.427 159 S N 4.184 119.736 115.700 -0.248 0.000 2.714 159 S HA 0.028 4.498 4.470 0.000 0.000 0.318 159 S C -1.692 172.756 174.600 -0.252 0.000 1.219 159 S CA -0.781 57.287 58.200 -0.220 0.000 1.175 159 S CB -0.482 62.636 63.200 -0.136 0.000 0.961 159 S HN 0.358 nan 8.310 nan 0.000 0.518 160 P HA 0.384 nan 4.420 nan 0.000 0.278 160 P C -0.083 177.132 177.300 -0.143 0.000 1.258 160 P CA -0.464 62.443 63.100 -0.320 0.000 0.811 160 P CB 1.240 32.568 31.700 -0.620 0.000 1.063 161 T N -2.903 111.602 114.554 -0.082 0.000 2.676 161 T HA 0.301 4.651 4.350 0.000 0.000 0.269 161 T C 0.636 175.351 174.700 0.026 0.000 0.952 161 T CA -0.447 61.642 62.100 -0.019 0.000 1.040 161 T CB 0.510 69.367 68.868 -0.019 0.000 1.352 161 T HN 0.402 nan 8.240 nan 0.000 0.554 162 D N -0.653 119.770 120.400 0.037 0.000 2.340 162 D HA 0.110 4.750 4.640 0.000 0.000 0.220 162 D C 0.970 177.305 176.300 0.059 0.000 1.039 162 D CA 0.092 54.127 54.000 0.059 0.000 0.866 162 D CB 0.121 40.949 40.800 0.047 0.000 0.913 162 D HN 0.344 nan 8.370 nan 0.000 0.523 163 K N -0.037 120.388 120.400 0.042 0.000 2.474 163 K HA 0.133 4.453 4.320 0.000 0.000 0.204 163 K C 0.617 177.242 176.600 0.041 0.000 1.220 163 K CA 0.297 56.612 56.287 0.047 0.000 0.966 163 K CB 1.471 33.993 32.500 0.035 0.000 1.049 163 K HN 0.377 nan 8.250 nan 0.000 0.554 164 K N -0.073 120.333 120.400 0.010 0.000 2.477 164 K HA 0.630 4.950 4.320 0.000 0.000 0.255 164 K C -1.123 175.423 176.600 -0.090 0.000 0.952 164 K CA -0.849 55.429 56.287 -0.016 0.000 0.826 164 K CB 2.713 35.199 32.500 -0.024 0.000 1.331 164 K HN -0.196 nan 8.250 nan 0.000 0.437 165 V N -0.041 119.799 119.914 -0.124 0.000 3.120 165 V HA 0.833 4.953 4.120 0.000 0.000 0.303 165 V C -1.367 174.525 176.094 -0.337 0.000 1.238 165 V CA 0.162 62.264 62.300 -0.330 0.000 1.008 165 V CB 2.184 33.803 31.823 -0.341 0.000 1.064 165 V HN 1.159 nan 8.190 nan 0.000 0.434 166 G N 3.580 112.008 108.800 -0.620 0.000 2.646 166 G HA2 0.613 4.573 3.960 0.000 0.000 0.291 166 G HA3 0.613 4.573 3.960 0.000 0.000 0.291 166 G C -2.158 172.340 174.900 -0.668 0.000 1.445 166 G CA -0.522 44.334 45.100 -0.408 0.000 0.814 166 G HN 0.691 nan 8.290 nan 0.000 0.495 167 W N 0.628 121.788 121.300 -0.234 0.000 2.936 167 W HA 0.557 5.218 4.660 0.000 0.000 0.338 167 W C -0.450 175.974 176.519 -0.158 0.000 1.121 167 W CA -0.839 56.290 57.345 -0.360 0.000 1.209 167 W CB 2.717 31.593 29.460 -0.972 0.000 1.420 167 W HN 0.688 nan 8.180 nan 0.000 0.516 168 K N 0.486 120.938 120.400 0.087 0.000 2.443 168 K HA 0.670 4.991 4.320 0.000 0.000 0.252 168 K C -1.492 175.176 176.600 0.114 0.000 0.933 168 K CA -0.830 55.523 56.287 0.109 0.000 0.792 168 K CB 2.163 34.698 32.500 0.058 0.000 1.185 168 K HN 0.136 nan 8.250 nan 0.000 0.425 169 V N 5.198 125.194 119.914 0.136 0.000 2.313 169 V HA 0.325 4.445 4.120 0.000 0.000 0.278 169 V C -0.008 176.292 176.094 0.342 0.000 1.017 169 V CA -0.706 61.660 62.300 0.110 0.000 0.823 169 V CB 0.473 32.094 31.823 -0.336 0.000 1.010 169 V HN 0.817 nan 8.190 nan 0.000 0.443 170 I N 1.415 122.174 120.570 0.315 0.000 2.460 170 I HA 0.626 4.796 4.170 0.000 0.000 0.298 170 I C -0.249 175.965 176.117 0.161 0.000 0.989 170 I CA -0.784 60.690 61.300 0.289 0.000 1.173 170 I CB 1.541 39.625 38.000 0.140 0.000 1.338 170 I HN 0.467 nan 8.210 nan 0.000 0.456 171 F N 5.464 125.298 119.950 -0.193 0.000 2.602 171 F HA 0.080 4.607 4.527 0.000 0.000 0.385 171 F C 0.858 176.516 175.800 -0.236 0.000 1.063 171 F CA 0.543 58.149 58.000 -0.656 0.000 1.233 171 F CB 0.465 39.342 39.000 -0.204 0.000 1.067 171 F HN 0.785 nan 8.300 nan 0.000 0.564 172 N N 3.078 121.227 118.700 -0.919 0.000 2.531 172 N HA 0.135 4.875 4.740 0.000 0.000 0.223 172 N C -1.091 174.020 175.510 -0.666 0.000 1.023 172 N CA 0.863 53.612 53.050 -0.502 0.000 1.124 172 N CB 0.110 38.419 38.487 -0.297 0.000 1.427 172 N HN 0.774 nan 8.380 nan 0.000 0.558 173 N N -0.812 117.392 118.700 -0.827 0.000 2.927 173 N HA 0.330 5.071 4.740 0.000 0.000 0.248 173 N C -1.645 173.606 175.510 -0.431 0.000 1.443 173 N CA -0.699 52.038 53.050 -0.521 0.000 0.870 173 N CB 1.440 39.830 38.487 -0.162 0.000 1.444 173 N HN 0.246 nan 8.380 nan 0.000 0.519 174 M N 0.690 120.237 119.600 -0.087 0.000 2.414 174 M HA 0.422 4.902 4.480 0.000 0.000 0.287 174 M C -1.776 174.564 176.300 0.066 0.000 1.181 174 M CA -0.799 54.516 55.300 0.025 0.000 0.933 174 M CB 2.028 34.745 32.600 0.195 0.000 1.732 174 M HN 0.395 nan 8.290 nan 0.000 0.486 175 V N 3.963 123.910 119.914 0.056 0.000 2.614 175 V HA 0.236 4.356 4.120 0.000 0.000 0.291 175 V C 0.061 176.242 176.094 0.145 0.000 1.049 175 V CA -0.290 62.053 62.300 0.072 0.000 1.038 175 V CB 0.941 32.790 31.823 0.044 0.000 0.980 175 V HN 0.774 nan 8.190 nan 0.000 0.481 176 N N 4.123 122.960 118.700 0.228 0.000 2.564 176 N HA 0.212 4.952 4.740 0.000 0.000 0.248 176 N C -0.071 175.615 175.510 0.294 0.000 0.986 176 N CA -0.425 52.767 53.050 0.237 0.000 0.921 176 N CB 0.849 39.487 38.487 0.251 0.000 1.136 176 N HN 0.741 nan 8.380 nan 0.000 0.509 177 Q N 2.859 122.794 119.800 0.226 0.000 2.439 177 Q HA -0.299 4.042 4.340 0.000 0.000 0.325 177 Q C -0.366 175.854 176.000 0.368 0.000 1.372 177 Q CA 0.978 56.938 55.803 0.262 0.000 0.909 177 Q CB -1.745 27.144 28.738 0.251 0.000 1.167 177 Q HN 0.911 nan 8.270 nan 0.000 0.418 178 N N -4.191 114.627 118.700 0.195 0.000 2.965 178 N HA -0.214 4.526 4.740 0.000 0.000 0.232 178 N C -0.574 174.913 175.510 -0.038 0.000 0.913 178 N CA 1.218 54.283 53.050 0.025 0.000 0.981 178 N CB -0.732 37.691 38.487 -0.106 0.000 1.077 178 N HN 0.485 nan 8.380 nan 0.000 0.589 179 W N 0.590 121.889 121.300 -0.001 0.000 2.594 179 W HA 0.710 5.370 4.660 0.000 0.000 0.365 179 W C 1.190 177.599 176.519 -0.184 0.000 1.196 179 W CA 0.866 58.186 57.345 -0.041 0.000 1.258 179 W CB -0.054 29.442 29.460 0.060 0.000 1.405 179 W HN 0.187 nan 8.180 nan 0.000 0.640 180 G N 0.273 108.967 108.800 -0.176 0.000 2.481 180 G HA2 -0.174 3.786 3.960 0.000 0.000 0.230 180 G HA3 -0.174 3.786 3.960 0.000 0.000 0.230 180 G C -2.507 172.208 174.900 -0.309 0.000 1.210 180 G CA -0.915 43.788 45.100 -0.661 0.000 0.936 180 G HN 0.454 nan 8.290 nan 0.000 0.583 181 P HA 0.599 nan 4.420 nan 0.000 0.272 181 P C -0.843 176.244 177.300 -0.355 0.000 1.230 181 P CA -0.050 62.902 63.100 -0.246 0.000 0.788 181 P CB 0.193 31.819 31.700 -0.124 0.000 0.949 182 Y N 0.272 120.577 120.300 0.008 0.000 2.528 182 Y HA 0.500 5.050 4.550 0.000 0.000 0.335 182 Y C 0.683 176.622 175.900 0.066 0.000 1.093 182 Y CA -0.283 57.824 58.100 0.011 0.000 1.134 182 Y CB 1.339 39.756 38.460 -0.072 0.000 1.253 182 Y HN 0.430 nan 8.280 nan 0.000 0.478 183 D N -1.636 118.938 120.400 0.291 0.000 2.798 183 D HA 0.311 4.951 4.640 0.000 0.000 0.308 183 D C 0.221 176.711 176.300 0.316 0.000 1.187 183 D CA -0.852 53.369 54.000 0.367 0.000 1.033 183 D CB 0.628 41.577 40.800 0.249 0.000 1.445 183 D HN 0.364 nan 8.370 nan 0.000 0.550 184 R N -0.670 120.051 120.500 0.369 0.000 2.241 184 R HA -0.001 4.339 4.340 0.000 0.000 0.224 184 R C -0.075 176.380 176.300 0.259 0.000 1.101 184 R CA 1.054 57.343 56.100 0.315 0.000 0.995 184 R CB -0.111 30.386 30.300 0.329 0.000 0.870 184 R HN 0.441 nan 8.270 nan 0.000 0.463 185 D N -0.346 120.196 120.400 0.236 0.000 2.433 185 D HA 0.077 4.717 4.640 0.000 0.000 0.211 185 D C -0.218 176.247 176.300 0.276 0.000 1.114 185 D CA 0.108 54.237 54.000 0.215 0.000 0.837 185 D CB 0.568 41.459 40.800 0.152 0.000 0.984 185 D HN -0.110 nan 8.370 nan 0.000 0.505 186 S N 1.058 116.936 115.700 0.297 0.000 2.563 186 S HA 0.006 4.476 4.470 0.000 0.000 0.294 186 S C -0.378 174.481 174.600 0.431 0.000 1.279 186 S CA 0.150 58.552 58.200 0.336 0.000 1.069 186 S CB 0.785 64.212 63.200 0.378 0.000 0.828 186 S HN 0.308 nan 8.310 nan 0.000 0.497 187 W N 4.669 126.062 121.300 0.155 0.000 3.439 187 W HA 0.295 4.956 4.660 0.000 0.000 0.323 187 W C -1.539 175.058 176.519 0.129 0.000 1.174 187 W CA -0.596 56.826 57.345 0.128 0.000 1.224 187 W CB 1.378 30.896 29.460 0.098 0.000 1.348 187 W HN 0.596 nan 8.180 nan 0.000 0.498 188 N N 7.230 125.617 118.700 -0.523 0.000 2.354 188 N HA 0.295 5.035 4.740 0.000 0.000 0.287 188 N C -1.598 173.576 175.510 -0.561 0.000 1.016 188 N CA -1.684 51.187 53.050 -0.298 0.000 0.871 188 N CB 3.064 41.499 38.487 -0.085 0.000 1.299 188 N HN 0.099 nan 8.380 nan 0.000 0.482 189 P HA -0.143 nan 4.420 nan 0.000 0.217 189 P C 1.247 178.411 177.300 -0.226 0.000 1.148 189 P CA 1.026 64.075 63.100 -0.085 0.000 0.828 189 P CB 0.632 32.349 31.700 0.029 0.000 0.783 190 V N -1.317 118.402 119.914 -0.324 0.000 2.300 190 V HA -0.142 3.978 4.120 0.000 0.000 0.241 190 V C 2.270 177.920 176.094 -0.740 0.000 1.034 190 V CA 1.705 63.661 62.300 -0.573 0.000 1.021 190 V CB -1.526 29.810 31.823 -0.812 0.000 0.662 190 V HN -0.036 nan 8.190 nan 0.000 0.458 191 Y N 0.552 120.668 120.300 -0.307 0.000 2.457 191 Y HA 0.534 5.084 4.550 0.000 0.000 0.263 191 Y C 1.671 177.289 175.900 -0.470 0.000 1.164 191 Y CA 0.324 58.232 58.100 -0.319 0.000 1.274 191 Y CB -0.292 38.025 38.460 -0.239 0.000 1.097 191 Y HN 0.363 nan 8.280 nan 0.000 0.523 192 G N 1.237 109.588 108.800 -0.750 0.000 2.556 192 G HA2 -0.359 3.601 3.960 0.000 0.000 0.283 192 G HA3 -0.359 3.601 3.960 0.000 0.000 0.283 192 G C -0.263 174.207 174.900 -0.717 0.000 1.177 192 G CA 0.015 44.208 45.100 -1.512 0.000 0.978 192 G HN 0.356 nan 8.290 nan 0.000 0.554 193 N N 1.762 120.323 118.700 -0.232 0.000 2.420 193 N HA 0.327 5.067 4.740 0.000 0.000 0.249 193 N C 0.952 176.469 175.510 0.010 0.000 1.033 193 N CA 0.066 53.157 53.050 0.069 0.000 0.944 193 N CB 0.968 39.666 38.487 0.351 0.000 1.113 193 N HN 0.617 nan 8.380 nan 0.000 0.502 194 Q N 3.575 123.189 119.800 -0.310 0.000 2.247 194 Q HA 0.115 4.455 4.340 0.000 0.000 0.205 194 Q C 1.665 177.189 176.000 -0.794 0.000 0.896 194 Q CA -0.267 55.210 55.803 -0.543 0.000 0.950 194 Q CB 0.632 28.876 28.738 -0.823 0.000 1.054 194 Q HN 0.641 nan 8.270 nan 0.000 0.482 195 L N -0.148 120.676 121.223 -0.665 0.000 1.987 195 L HA -0.241 4.099 4.340 0.000 0.000 0.230 195 L C 0.651 176.859 176.870 -1.104 0.000 1.089 195 L CA 1.780 56.063 54.840 -0.929 0.000 0.802 195 L CB 0.000 41.361 42.059 -1.164 0.000 0.905 195 L HN 0.318 nan 8.230 nan 0.000 0.441 196 F N -1.304 118.148 119.950 -0.831 0.000 2.850 196 F HA 0.288 4.815 4.527 0.000 0.000 0.306 196 F C 0.616 176.385 175.800 -0.053 0.000 1.162 196 F CA -0.264 57.459 58.000 -0.462 0.000 1.327 196 F CB -0.062 38.584 39.000 -0.589 0.000 0.953 196 F HN 0.015 nan 8.300 nan 0.000 0.507 197 M N 1.458 121.075 119.600 0.030 0.000 2.120 197 M HA 0.151 4.631 4.480 0.000 0.000 0.354 197 M C 1.326 177.565 176.300 -0.101 0.000 1.287 197 M CA 0.035 55.333 55.300 -0.002 0.000 1.103 197 M CB 1.052 33.611 32.600 -0.068 0.000 1.623 197 M HN 0.278 nan 8.290 nan 0.000 0.471 198 K N 2.919 123.246 120.400 -0.122 0.000 1.991 198 K HA -0.016 4.304 4.320 0.000 0.000 0.207 198 K C 0.286 176.803 176.600 -0.139 0.000 1.045 198 K CA 1.652 57.877 56.287 -0.103 0.000 0.937 198 K CB 0.163 32.604 32.500 -0.099 0.000 0.720 198 K HN 0.825 nan 8.250 nan 0.000 0.438 199 T N -2.330 112.120 114.554 -0.175 0.000 2.907 199 T HA 0.399 4.749 4.350 0.000 0.000 0.292 199 T C 0.494 175.179 174.700 -0.026 0.000 1.043 199 T CA -1.003 61.039 62.100 -0.097 0.000 1.003 199 T CB 2.077 70.940 68.868 -0.009 0.000 1.084 199 T HN 0.130 nan 8.240 nan 0.000 0.483 200 R N 0.700 121.197 120.500 -0.006 0.000 2.140 200 R HA 0.168 4.508 4.340 0.000 0.000 0.213 200 R C 1.193 177.752 176.300 0.431 0.000 1.059 200 R CA 0.548 56.702 56.100 0.089 0.000 1.000 200 R CB -0.001 30.103 30.300 -0.326 0.000 0.910 200 R HN 0.581 nan 8.270 nan 0.000 0.455 201 N N 0.088 119.001 118.700 0.355 0.000 2.210 201 N HA 0.030 4.770 4.740 0.000 0.000 0.203 201 N C 0.585 176.351 175.510 0.427 0.000 1.175 201 N CA 0.234 53.523 53.050 0.397 0.000 0.894 201 N CB 0.634 39.259 38.487 0.230 0.000 1.041 201 N HN 0.081 nan 8.380 nan 0.000 0.506 202 G N 1.022 110.057 108.800 0.392 0.000 2.241 202 G HA2 -0.085 3.875 3.960 0.000 0.000 0.235 202 G HA3 -0.085 3.875 3.960 0.000 0.000 0.235 202 G C 0.330 175.401 174.900 0.284 0.000 1.127 202 G CA 0.137 45.411 45.100 0.290 0.000 0.867 202 G HN 0.125 nan 8.290 nan 0.000 0.473 203 S N 1.881 117.620 115.700 0.064 0.000 2.582 203 S HA 0.222 4.692 4.470 0.000 0.000 0.249 203 S C 0.553 175.113 174.600 -0.067 0.000 1.072 203 S CA -0.251 57.883 58.200 -0.111 0.000 1.115 203 S CB -0.303 62.823 63.200 -0.123 0.000 0.790 203 S HN 0.644 nan 8.310 nan 0.000 0.459 204 M N -0.373 119.260 119.600 0.055 0.000 2.872 204 M HA 0.560 5.040 4.480 0.000 0.000 0.290 204 M C -0.203 176.151 176.300 0.089 0.000 1.180 204 M CA -1.153 54.163 55.300 0.026 0.000 0.839 204 M CB 0.073 32.670 32.600 -0.004 0.000 1.667 204 M HN -0.294 nan 8.290 nan 0.000 0.512 205 K N 0.339 120.755 120.400 0.026 0.000 2.414 205 K HA 0.305 4.625 4.320 0.000 0.000 0.272 205 K C 1.041 177.625 176.600 -0.026 0.000 0.993 205 K CA 0.372 56.686 56.287 0.045 0.000 0.964 205 K CB 0.420 32.926 32.500 0.010 0.000 0.925 205 K HN 0.810 nan 8.250 nan 0.000 0.487 206 A N 2.818 125.668 122.820 0.050 0.000 1.940 206 A HA -0.214 4.106 4.320 0.000 0.000 0.219 206 A C 2.152 179.491 177.584 -0.408 0.000 1.176 206 A CA 2.134 53.989 52.037 -0.303 0.000 0.631 206 A CB -0.646 18.395 19.000 0.070 0.000 0.814 206 A HN 0.842 nan 8.150 nan 0.000 0.446 207 A N -0.800 121.960 122.820 -0.100 0.000 2.178 207 A HA -0.095 4.225 4.320 0.000 0.000 0.218 207 A C 1.200 178.806 177.584 0.036 0.000 1.157 207 A CA 1.706 53.781 52.037 0.062 0.000 0.689 207 A CB -0.301 18.746 19.000 0.078 0.000 0.787 207 A HN 0.423 nan 8.150 nan 0.000 0.465 208 D N -1.563 118.767 120.400 -0.117 0.000 2.395 208 D HA 0.062 4.702 4.640 0.000 0.000 0.213 208 D C 0.672 176.844 176.300 -0.214 0.000 1.110 208 D CA 0.088 54.033 54.000 -0.091 0.000 0.835 208 D CB 0.011 40.775 40.800 -0.060 0.000 0.965 208 D HN 0.386 nan 8.370 nan 0.000 0.505 209 N N -0.188 118.211 118.700 -0.501 0.000 2.238 209 N HA 0.078 4.818 4.740 0.000 0.000 0.222 209 N C -0.729 174.461 175.510 -0.533 0.000 1.133 209 N CA -0.143 52.522 53.050 -0.642 0.000 0.854 209 N CB 0.048 37.808 38.487 -1.212 0.000 1.041 209 N HN -0.098 nan 8.380 nan 0.000 0.510 210 F N 0.199 120.089 119.950 -0.099 0.000 2.379 210 F HA 0.325 4.852 4.527 0.000 0.000 0.332 210 F C 0.602 176.442 175.800 0.067 0.000 1.096 210 F CA -1.314 56.700 58.000 0.024 0.000 1.105 210 F CB 0.699 39.725 39.000 0.043 0.000 1.189 210 F HN -0.127 nan 8.300 nan 0.000 0.515 211 L N 2.832 124.258 121.223 0.339 0.000 2.559 211 L HA -0.041 4.299 4.340 0.000 0.000 0.282 211 L C 0.262 177.252 176.870 0.200 0.000 1.232 211 L CA 0.172 55.150 54.840 0.230 0.000 0.885 211 L CB -0.160 42.059 42.059 0.267 0.000 1.131 211 L HN 0.474 nan 8.230 nan 0.000 0.498 212 D N 7.135 127.598 120.400 0.106 0.000 2.434 212 D HA 0.017 4.657 4.640 0.000 0.000 0.252 212 D C -1.584 174.700 176.300 -0.028 0.000 1.185 212 D CA -1.455 52.580 54.000 0.058 0.000 0.886 212 D CB 1.246 42.070 40.800 0.040 0.000 1.148 212 D HN 0.414 nan 8.370 nan 0.000 0.483 213 P HA -0.183 nan 4.420 nan 0.000 0.217 213 P C 0.700 177.901 177.300 -0.164 0.000 1.148 213 P CA 0.883 63.777 63.100 -0.344 0.000 0.828 213 P CB 0.369 31.863 31.700 -0.343 0.000 0.783 214 N N 0.131 118.788 118.700 -0.071 0.000 2.453 214 N HA -0.080 4.660 4.740 0.000 0.000 0.183 214 N C 1.363 176.868 175.510 -0.007 0.000 1.041 214 N CA 0.908 53.940 53.050 -0.030 0.000 0.900 214 N CB -0.329 38.153 38.487 -0.010 0.000 0.961 214 N HN 0.367 nan 8.380 nan 0.000 0.443 215 K N -0.231 120.169 120.400 -0.000 0.000 2.387 215 K HA 0.291 4.611 4.320 0.000 0.000 0.198 215 K C 0.263 176.895 176.600 0.054 0.000 1.022 215 K CA -0.166 56.142 56.287 0.034 0.000 1.128 215 K CB 0.797 33.326 32.500 0.050 0.000 0.853 215 K HN 0.046 nan 8.250 nan 0.000 0.523 216 A N 0.656 123.493 122.820 0.028 0.000 2.389 216 A HA 0.397 4.717 4.320 0.000 0.000 0.293 216 A C -0.439 177.204 177.584 0.097 0.000 1.186 216 A CA -0.581 51.507 52.037 0.086 0.000 0.828 216 A CB 1.151 20.188 19.000 0.062 0.000 1.369 216 A HN 0.033 nan 8.150 nan 0.000 0.446 217 S N -0.035 115.788 115.700 0.205 0.000 2.544 217 S HA 0.092 4.562 4.470 0.000 0.000 0.290 217 S C 1.229 175.929 174.600 0.168 0.000 1.276 217 S CA 0.277 58.624 58.200 0.245 0.000 1.075 217 S CB 0.062 63.548 63.200 0.477 0.000 0.849 217 S HN 0.676 nan 8.310 nan 0.000 0.494 218 S N 4.621 120.384 115.700 0.105 0.000 2.419 218 S HA -0.108 4.362 4.470 0.000 0.000 0.235 218 S C 1.638 176.277 174.600 0.065 0.000 1.019 218 S CA 1.068 59.300 58.200 0.053 0.000 0.982 218 S CB -0.355 62.861 63.200 0.027 0.000 0.789 218 S HN 0.679 nan 8.310 nan 0.000 0.490 219 L N 1.284 122.552 121.223 0.075 0.000 2.131 219 L HA -0.008 4.332 4.340 0.000 0.000 0.210 219 L C 2.029 179.067 176.870 0.279 0.000 1.092 219 L CA 1.193 56.049 54.840 0.027 0.000 0.759 219 L CB -0.837 41.015 42.059 -0.344 0.000 0.903 219 L HN 0.305 nan 8.230 nan 0.000 0.435 220 L N -1.282 120.157 121.223 0.360 0.000 2.081 220 L HA -0.261 4.079 4.340 0.000 0.000 0.212 220 L C 2.385 179.425 176.870 0.283 0.000 1.080 220 L CA 1.677 56.763 54.840 0.411 0.000 0.754 220 L CB -0.616 41.598 42.059 0.257 0.000 0.893 220 L HN 0.495 nan 8.230 nan 0.000 0.433 221 S N -2.699 113.079 115.700 0.130 0.000 2.783 221 S HA 0.028 4.498 4.470 0.000 0.000 0.205 221 S C 1.921 176.591 174.600 0.117 0.000 0.910 221 S CA 0.348 58.613 58.200 0.107 0.000 0.861 221 S CB -0.069 63.120 63.200 -0.018 0.000 0.830 221 S HN 0.123 nan 8.310 nan 0.000 0.630 222 S N 1.361 117.101 115.700 0.065 0.000 2.400 222 S HA 0.394 4.864 4.470 0.000 0.000 0.232 222 S C 1.149 175.784 174.600 0.058 0.000 1.025 222 S CA 0.948 59.176 58.200 0.048 0.000 0.993 222 S CB -1.011 62.195 63.200 0.011 0.000 0.808 222 S HN 1.343 nan 8.310 nan 0.000 0.478 223 G N 0.347 109.189 108.800 0.070 0.000 2.479 223 G HA2 0.058 4.018 3.960 0.000 0.000 0.686 223 G HA3 0.058 4.018 3.960 0.000 0.000 0.686 223 G C -1.142 173.674 174.900 -0.140 0.000 1.295 223 G CA -0.731 44.387 45.100 0.029 0.000 0.922 223 G HN 0.269 nan 8.290 nan 0.000 0.582 224 F N 0.954 120.569 119.950 -0.558 0.000 2.469 224 F HA 0.775 5.302 4.527 0.000 0.000 0.332 224 F C 0.213 175.777 175.800 -0.394 0.000 1.103 224 F CA -0.770 56.834 58.000 -0.661 0.000 0.979 224 F CB 2.332 40.546 39.000 -1.311 0.000 1.137 224 F HN 0.489 nan 8.300 nan 0.000 0.463 225 S N 7.434 122.384 115.700 -1.249 0.000 2.461 225 S HA 0.414 4.885 4.470 0.000 0.000 0.322 225 S C -2.596 171.097 174.600 -1.511 0.000 1.063 225 S CA -1.150 56.447 58.200 -1.005 0.000 1.120 225 S CB 0.843 63.717 63.200 -0.544 0.000 0.968 225 S HN 0.403 nan 8.310 nan 0.000 0.467 226 P HA 0.225 nan 4.420 nan 0.000 0.269 226 P C -0.481 176.168 177.300 -1.084 0.000 1.215 226 P CA -0.038 62.254 63.100 -1.347 0.000 0.780 226 P CB 0.415 31.576 31.700 -0.898 0.000 0.898 227 D N 1.887 121.481 120.400 -1.344 0.000 2.978 227 D HA 0.234 4.874 4.640 0.000 0.000 0.268 227 D C -1.477 174.490 176.300 -0.555 0.000 1.252 227 D CA -0.202 53.390 54.000 -0.680 0.000 0.771 227 D CB -0.428 40.133 40.800 -0.398 0.000 1.361 227 D HN 0.136 nan 8.370 nan 0.000 0.558 228 F N 0.593 120.300 119.950 -0.404 0.000 2.492 228 F HA 0.812 5.339 4.527 0.000 0.000 0.327 228 F C 0.662 176.255 175.800 -0.345 0.000 1.079 228 F CA -1.375 56.214 58.000 -0.686 0.000 0.967 228 F CB 2.058 40.103 39.000 -1.591 0.000 1.169 228 F HN 0.075 nan 8.300 nan 0.000 0.472 229 A N 1.320 124.173 122.820 0.056 0.000 2.371 229 A HA 0.760 5.080 4.320 0.000 0.000 0.311 229 A C -0.618 177.207 177.584 0.401 0.000 1.068 229 A CA -0.633 51.527 52.037 0.206 0.000 0.744 229 A CB 1.453 20.579 19.000 0.210 0.000 1.239 229 A HN 0.749 nan 8.150 nan 0.000 0.435 230 T N -0.970 113.799 114.554 0.358 0.000 2.893 230 T HA 0.647 4.997 4.350 0.000 0.000 0.293 230 T C -0.734 174.110 174.700 0.240 0.000 1.027 230 T CA -0.457 61.889 62.100 0.410 0.000 0.988 230 T CB 1.096 70.229 68.868 0.441 0.000 1.043 230 T HN 1.888 nan 8.240 nan 0.000 0.461 231 V N 4.395 124.430 119.914 0.202 0.000 2.459 231 V HA 0.764 4.884 4.120 0.000 0.000 0.295 231 V C -1.015 175.174 176.094 0.158 0.000 1.029 231 V CA -1.111 61.274 62.300 0.141 0.000 0.874 231 V CB 0.889 32.771 31.823 0.097 0.000 0.985 231 V HN 0.990 nan 8.190 nan 0.000 0.438 232 I N 6.048 126.727 120.570 0.182 0.000 2.433 232 I HA 0.502 4.672 4.170 0.000 0.000 0.292 232 I C 0.292 176.584 176.117 0.290 0.000 1.001 232 I CA -0.437 61.008 61.300 0.242 0.000 1.119 232 I CB 2.304 40.480 38.000 0.293 0.000 1.289 232 I HN 0.839 nan 8.210 nan 0.000 0.438 233 T N 3.149 117.800 114.554 0.161 0.000 2.925 233 T HA 0.774 5.124 4.350 0.000 0.000 0.285 233 T C -0.562 174.039 174.700 -0.164 0.000 1.021 233 T CA -0.763 61.361 62.100 0.041 0.000 1.042 233 T CB 2.224 71.110 68.868 0.030 0.000 1.037 233 T HN 0.465 nan 8.240 nan 0.000 0.481 234 M N 2.441 121.783 119.600 -0.430 0.000 2.324 234 M HA 0.374 4.854 4.480 0.000 0.000 0.288 234 M C -1.512 174.522 176.300 -0.444 0.000 1.097 234 M CA -0.647 54.255 55.300 -0.663 0.000 0.928 234 M CB 2.161 33.731 32.600 -1.717 0.000 1.648 234 M HN 0.782 nan 8.290 nan 0.000 0.460 235 D N 3.201 123.419 120.400 -0.304 0.000 2.390 235 D HA 0.172 4.812 4.640 0.000 0.000 0.249 235 D C 0.466 176.647 176.300 -0.200 0.000 1.144 235 D CA 0.283 54.163 54.000 -0.200 0.000 0.880 235 D CB 1.142 41.859 40.800 -0.138 0.000 1.182 235 D HN 0.758 nan 8.370 nan 0.000 0.451 236 R N 2.578 122.994 120.500 -0.141 0.000 2.189 236 R HA -0.056 4.284 4.340 0.000 0.000 0.223 236 R C 1.337 177.594 176.300 -0.071 0.000 1.092 236 R CA 0.752 56.794 56.100 -0.098 0.000 0.989 236 R CB 0.332 30.600 30.300 -0.054 0.000 0.876 236 R HN 0.345 nan 8.270 nan 0.000 0.457 237 K N 0.325 120.682 120.400 -0.071 0.000 2.374 237 K HA 0.187 4.507 4.320 0.000 0.000 0.196 237 K C 0.304 176.874 176.600 -0.050 0.000 1.023 237 K CA -0.030 56.228 56.287 -0.049 0.000 1.103 237 K CB 0.871 33.346 32.500 -0.042 0.000 0.848 237 K HN 0.031 nan 8.250 nan 0.000 0.528 238 A N 1.455 124.231 122.820 -0.073 0.000 2.546 238 A HA -0.009 4.311 4.320 0.000 0.000 0.243 238 A C 1.499 179.063 177.584 -0.033 0.000 1.063 238 A CA 0.282 52.282 52.037 -0.061 0.000 0.757 238 A CB 0.524 19.468 19.000 -0.094 0.000 0.991 238 A HN 0.208 nan 8.150 nan 0.000 0.503 239 S N 0.918 116.608 115.700 -0.017 0.000 2.383 239 S HA -0.136 4.334 4.470 0.000 0.000 0.229 239 S C 1.141 175.747 174.600 0.011 0.000 1.030 239 S CA 1.855 60.054 58.200 -0.002 0.000 1.002 239 S CB -0.251 62.949 63.200 0.000 0.000 0.829 239 S HN 0.689 nan 8.310 nan 0.000 0.467 240 K N 1.778 122.189 120.400 0.018 0.000 2.334 240 K HA 0.288 4.608 4.320 0.000 0.000 0.265 240 K C -0.203 176.439 176.600 0.069 0.000 1.039 240 K CA -0.148 56.165 56.287 0.044 0.000 0.920 240 K CB 0.871 33.399 32.500 0.048 0.000 1.160 240 K HN 0.027 nan 8.250 nan 0.000 0.451 241 Q N 2.746 122.604 119.800 0.096 0.000 2.242 241 Q HA 0.135 4.475 4.340 0.000 0.000 0.246 241 Q C -0.716 175.475 176.000 0.318 0.000 0.883 241 Q CA 0.036 55.945 55.803 0.177 0.000 0.984 241 Q CB 0.658 29.480 28.738 0.140 0.000 1.096 241 Q HN 0.562 nan 8.270 nan 0.000 0.452 242 Q N -0.359 119.593 119.800 0.253 0.000 2.356 242 Q HA 0.529 4.869 4.340 0.000 0.000 0.270 242 Q C -0.947 175.192 176.000 0.231 0.000 1.058 242 Q CA -0.140 55.792 55.803 0.215 0.000 0.802 242 Q CB 2.403 31.207 28.738 0.110 0.000 1.303 242 Q HN -0.131 nan 8.270 nan 0.000 0.444 243 T N 1.472 116.154 114.554 0.213 0.000 2.916 243 T HA 0.508 4.858 4.350 0.000 0.000 0.298 243 T C -0.802 173.966 174.700 0.114 0.000 1.031 243 T CA -0.872 61.352 62.100 0.206 0.000 0.993 243 T CB 0.941 70.027 68.868 0.364 0.000 1.045 243 T HN 0.501 nan 8.240 nan 0.000 0.454 244 N N 1.505 120.267 118.700 0.103 0.000 2.456 244 N HA 0.752 5.492 4.740 0.000 0.000 0.296 244 N C -1.113 174.457 175.510 0.099 0.000 1.102 244 N CA -0.710 52.389 53.050 0.082 0.000 0.924 244 N CB 1.719 40.244 38.487 0.064 0.000 1.186 244 N HN 0.505 nan 8.380 nan 0.000 0.492 245 I N 0.659 121.298 120.570 0.115 0.000 2.607 245 I HA 0.275 4.445 4.170 0.000 0.000 0.290 245 I C -1.649 174.571 176.117 0.172 0.000 1.129 245 I CA -0.677 60.706 61.300 0.137 0.000 1.042 245 I CB 1.627 39.705 38.000 0.130 0.000 1.242 245 I HN 0.444 nan 8.210 nan 0.000 0.421 246 D N 7.067 127.555 120.400 0.147 0.000 2.217 246 D HA 0.453 5.093 4.640 0.000 0.000 0.243 246 D C -0.802 175.615 176.300 0.195 0.000 1.054 246 D CA -0.115 53.971 54.000 0.143 0.000 0.838 246 D CB 2.758 43.611 40.800 0.088 0.000 1.162 246 D HN 0.123 nan 8.370 nan 0.000 0.472 247 V N 2.862 122.922 119.914 0.243 0.000 2.495 247 V HA 0.444 4.564 4.120 0.000 0.000 0.298 247 V C -0.156 176.106 176.094 0.281 0.000 1.031 247 V CA -0.754 61.731 62.300 0.309 0.000 0.871 247 V CB 1.716 33.814 31.823 0.459 0.000 0.988 247 V HN 0.343 nan 8.190 nan 0.000 0.432 248 I N 4.311 125.064 120.570 0.305 0.000 2.465 248 I HA 0.474 4.644 4.170 0.000 0.000 0.291 248 I C -0.796 175.576 176.117 0.425 0.000 1.014 248 I CA -0.429 61.046 61.300 0.291 0.000 1.093 248 I CB 1.693 39.803 38.000 0.184 0.000 1.267 248 I HN 0.473 nan 8.210 nan 0.000 0.431 249 Y N 4.310 124.696 120.300 0.143 0.000 2.364 249 Y HA 0.590 5.140 4.550 0.000 0.000 0.340 249 Y C 0.086 176.078 175.900 0.153 0.000 0.975 249 Y CA -0.575 57.628 58.100 0.172 0.000 1.089 249 Y CB 1.841 40.389 38.460 0.147 0.000 1.192 249 Y HN 0.516 nan 8.280 nan 0.000 0.454 250 E N 3.768 124.125 120.200 0.262 0.000 2.367 250 E HA 0.501 4.851 4.350 0.000 0.000 0.273 250 E C -1.657 175.051 176.600 0.180 0.000 0.903 250 E CA -1.126 55.388 56.400 0.189 0.000 0.764 250 E CB 2.156 31.936 29.700 0.133 0.000 1.252 250 E HN 0.684 nan 8.360 nan 0.000 0.446 251 R N 2.832 123.394 120.500 0.103 0.000 2.575 251 R HA 0.496 4.836 4.340 0.000 0.000 0.293 251 R C -1.917 174.348 176.300 -0.057 0.000 0.983 251 R CA -0.594 55.503 56.100 -0.005 0.000 0.887 251 R CB 1.835 32.158 30.300 0.039 0.000 1.184 251 R HN 0.287 nan 8.270 nan 0.000 0.445 252 V N 5.175 125.000 119.914 -0.148 0.000 2.384 252 V HA 0.510 4.630 4.120 0.000 0.000 0.287 252 V C -0.158 175.806 176.094 -0.217 0.000 1.020 252 V CA -0.717 61.504 62.300 -0.131 0.000 0.850 252 V CB 1.573 33.324 31.823 -0.121 0.000 0.987 252 V HN 0.746 nan 8.190 nan 0.000 0.436 253 R N 2.582 122.997 120.500 -0.142 0.000 2.532 253 R HA 0.583 4.923 4.340 0.000 0.000 0.295 253 R C -1.225 174.891 176.300 -0.307 0.000 0.968 253 R CA -0.827 55.152 56.100 -0.202 0.000 0.916 253 R CB 1.711 32.043 30.300 0.053 0.000 1.124 253 R HN 0.608 nan 8.270 nan 0.000 0.463 254 D N 0.134 120.122 120.400 -0.686 0.000 2.387 254 D HA 0.145 4.785 4.640 0.000 0.000 0.255 254 D C -0.875 175.269 176.300 -0.260 0.000 1.081 254 D CA -0.118 53.518 54.000 -0.608 0.000 0.994 254 D CB 1.040 41.306 40.800 -0.888 0.000 1.127 254 D HN 0.281 nan 8.370 nan 0.000 0.513 255 D N 0.446 120.810 120.400 -0.061 0.000 2.440 255 D HA 0.128 4.769 4.640 0.000 0.000 0.239 255 D C -1.534 175.017 176.300 0.420 0.000 1.084 255 D CA -0.517 53.581 54.000 0.163 0.000 0.843 255 D CB 0.131 40.859 40.800 -0.120 0.000 1.097 255 D HN 0.270 nan 8.370 nan 0.000 0.531 256 Y N 3.240 123.812 120.300 0.454 0.000 2.353 256 Y HA 0.354 4.904 4.550 0.000 0.000 0.340 256 Y C -0.443 175.691 175.900 0.390 0.000 0.972 256 Y CA -0.473 57.885 58.100 0.430 0.000 1.157 256 Y CB 0.792 39.517 38.460 0.443 0.000 1.157 256 Y HN 0.245 nan 8.280 nan 0.000 0.495 257 Q N 5.933 125.690 119.800 -0.073 0.000 2.306 257 Q HA 0.626 4.966 4.340 0.000 0.000 0.265 257 Q C -1.508 174.447 176.000 -0.076 0.000 1.022 257 Q CA -1.021 54.811 55.803 0.049 0.000 0.853 257 Q CB 2.896 31.713 28.738 0.132 0.000 1.327 257 Q HN 0.695 nan 8.270 nan 0.000 0.449 258 L N 2.958 124.249 121.223 0.112 0.000 2.385 258 L HA 0.529 4.869 4.340 0.000 0.000 0.273 258 L C -0.869 176.206 176.870 0.342 0.000 0.990 258 L CA -0.862 54.041 54.840 0.106 0.000 0.821 258 L CB 1.509 43.450 42.059 -0.197 0.000 1.279 258 L HN 0.732 nan 8.230 nan 0.000 0.412 259 H N 1.224 120.466 119.070 0.287 0.000 2.895 259 H HA 0.238 4.795 4.556 0.000 0.000 0.373 259 H C -1.812 173.700 175.328 0.306 0.000 1.174 259 H CA -0.915 55.315 56.048 0.304 0.000 1.144 259 H CB 1.816 31.668 29.762 0.149 0.000 1.793 259 H HN 0.735 nan 8.280 nan 0.000 0.551 260 W N 5.080 126.299 121.300 -0.134 0.000 2.331 260 W HA 0.166 4.826 4.660 -0.000 0.000 0.306 260 W C -0.032 176.287 176.519 -0.334 0.000 1.162 260 W CA -0.098 56.914 57.345 -0.554 0.000 1.232 260 W CB 1.418 30.430 29.460 -0.746 0.000 1.235 260 W HN 0.839 nan 8.180 nan 0.000 0.479 261 T N 1.180 115.139 114.554 -0.991 0.000 3.272 261 T HA 0.061 4.411 4.350 0.000 0.000 0.250 261 T C 0.940 175.161 174.700 -0.798 0.000 1.082 261 T CA 0.474 62.150 62.100 -0.706 0.000 0.968 261 T CB -0.063 68.439 68.868 -0.609 0.000 1.015 261 T HN 0.566 nan 8.240 nan 0.000 0.563 262 S N -0.364 114.591 115.700 -1.242 0.000 2.929 262 S HA -0.223 4.247 4.470 0.000 0.000 0.271 262 S C 1.267 175.534 174.600 -0.556 0.000 1.295 262 S CA 1.773 59.655 58.200 -0.530 0.000 1.277 262 S CB -2.123 60.968 63.200 -0.183 0.000 1.557 262 S HN 1.031 nan 8.310 nan 0.000 0.666 263 T N -1.872 112.021 114.554 -1.101 0.000 3.074 263 T HA 0.361 4.711 4.350 0.000 0.000 0.258 263 T C -0.176 173.938 174.700 -0.976 0.000 0.891 263 T CA 0.550 62.230 62.100 -0.699 0.000 0.867 263 T CB 0.060 68.677 68.868 -0.418 0.000 1.261 263 T HN 0.936 nan 8.240 nan 0.000 0.537 264 N N -1.371 116.341 118.700 -1.647 0.000 3.501 264 N HA 0.306 5.046 4.740 0.000 0.000 0.235 264 N C -1.903 173.037 175.510 -0.949 0.000 1.442 264 N CA -1.239 51.151 53.050 -1.101 0.000 0.872 264 N CB -0.025 38.243 38.487 -0.364 0.000 1.414 264 N HN 0.170 nan 8.380 nan 0.000 0.485 265 W N 0.708 121.940 121.300 -0.114 0.000 2.316 265 W HA 0.491 5.151 4.660 -0.000 0.000 0.321 265 W C 0.294 176.703 176.519 -0.183 0.000 1.203 265 W CA -0.283 57.024 57.345 -0.064 0.000 1.214 265 W CB 1.042 30.539 29.460 0.063 0.000 1.169 265 W HN 0.347 nan 8.180 nan 0.000 0.561 266 K N 1.841 122.195 120.400 -0.077 0.000 2.507 266 K HA 0.553 4.873 4.320 0.000 0.000 0.252 266 K C -0.159 176.421 176.600 -0.033 0.000 0.943 266 K CA -0.609 55.569 56.287 -0.181 0.000 0.808 266 K CB 1.161 33.415 32.500 -0.410 0.000 1.142 266 K HN 0.667 nan 8.250 nan 0.000 0.426 267 G N 1.143 109.922 108.800 -0.035 0.000 2.389 267 G HA2 0.439 4.399 3.960 0.000 0.000 0.317 267 G HA3 0.439 4.399 3.960 0.000 0.000 0.317 267 G C -0.972 173.959 174.900 0.052 0.000 1.137 267 G CA -0.231 44.827 45.100 -0.071 0.000 0.870 267 G HN 0.429 nan 8.290 nan 0.000 0.496 268 T N -0.353 114.194 114.554 -0.013 0.000 2.909 268 T HA 0.543 4.893 4.350 0.000 0.000 0.299 268 T C -1.209 173.599 174.700 0.179 0.000 1.073 268 T CA -0.798 61.435 62.100 0.222 0.000 0.999 268 T CB 1.678 70.680 68.868 0.224 0.000 1.098 268 T HN 0.594 nan 8.240 nan 0.000 0.477 269 N N 1.456 120.338 118.700 0.304 0.000 2.352 269 N HA 0.531 5.271 4.740 0.000 0.000 0.291 269 N C -1.415 174.219 175.510 0.206 0.000 1.040 269 N CA -0.366 52.899 53.050 0.357 0.000 0.864 269 N CB 1.922 40.707 38.487 0.497 0.000 1.440 269 N HN 0.481 nan 8.380 nan 0.000 0.483 270 T N 2.916 117.549 114.554 0.132 0.000 2.758 270 T HA 0.341 4.691 4.350 0.000 0.000 0.285 270 T C -0.209 174.448 174.700 -0.072 0.000 0.981 270 T CA -0.579 61.520 62.100 -0.003 0.000 0.965 270 T CB 0.623 69.445 68.868 -0.078 0.000 0.927 270 T HN 0.317 nan 8.240 nan 0.000 0.448 271 K N 2.306 122.661 120.400 -0.076 0.000 2.295 271 K HA 0.154 4.474 4.320 0.000 0.000 0.270 271 K C -0.023 176.457 176.600 -0.200 0.000 1.011 271 K CA -0.553 55.660 56.287 -0.123 0.000 0.953 271 K CB 0.329 32.791 32.500 -0.065 0.000 0.956 271 K HN 0.561 nan 8.250 nan 0.000 0.477 272 D N 1.736 121.996 120.400 -0.233 0.000 2.702 272 D HA -0.207 4.433 4.640 0.000 0.000 0.233 272 D C 0.783 176.901 176.300 -0.302 0.000 1.164 272 D CA 0.773 54.636 54.000 -0.228 0.000 0.638 272 D CB -0.411 40.298 40.800 -0.151 0.000 1.041 272 D HN 0.484 nan 8.370 nan 0.000 0.422 273 K N -1.066 119.045 120.400 -0.482 0.000 2.057 273 K HA -0.093 4.227 4.320 0.000 0.000 0.207 273 K C 0.539 176.607 176.600 -0.887 0.000 1.049 273 K CA 1.158 56.933 56.287 -0.853 0.000 0.931 273 K CB 0.221 31.843 32.500 -1.464 0.000 0.714 273 K HN 0.415 nan 8.250 nan 0.000 0.440 274 W N -0.120 121.080 121.300 -0.168 0.000 2.950 274 W HA 0.293 4.953 4.660 0.000 0.000 0.340 274 W C -0.793 175.648 176.519 -0.131 0.000 1.139 274 W CA -0.654 56.604 57.345 -0.144 0.000 1.188 274 W CB 1.220 30.582 29.460 -0.164 0.000 1.426 274 W HN -0.341 nan 8.180 nan 0.000 0.531 275 T N 2.103 116.745 114.554 0.147 0.000 2.928 275 T HA 0.250 4.600 4.350 0.000 0.000 0.296 275 T C -1.034 173.703 174.700 0.062 0.000 1.000 275 T CA -0.572 61.566 62.100 0.063 0.000 0.989 275 T CB 1.826 70.711 68.868 0.027 0.000 1.005 275 T HN 0.091 nan 8.240 nan 0.000 0.442 276 D N 2.976 123.405 120.400 0.048 0.000 2.381 276 D HA 0.359 4.999 4.640 0.000 0.000 0.235 276 D C -0.036 176.302 176.300 0.063 0.000 1.068 276 D CA -0.509 53.517 54.000 0.043 0.000 0.832 276 D CB 1.712 42.532 40.800 0.034 0.000 1.101 276 D HN 0.230 nan 8.370 nan 0.000 0.515 277 R N 0.861 121.395 120.500 0.056 0.000 2.494 277 R HA 0.487 4.827 4.340 0.000 0.000 0.305 277 R C -0.641 175.696 176.300 0.063 0.000 0.959 277 R CA -0.676 55.468 56.100 0.073 0.000 0.864 277 R CB 2.161 32.497 30.300 0.060 0.000 1.159 277 R HN 0.218 nan 8.270 nan 0.000 0.446 278 S N 1.397 117.152 115.700 0.092 0.000 2.707 278 S HA 0.315 4.785 4.470 0.000 0.000 0.312 278 S C -0.964 173.679 174.600 0.072 0.000 1.116 278 S CA -0.389 57.843 58.200 0.053 0.000 1.078 278 S CB 1.327 64.548 63.200 0.035 0.000 0.997 278 S HN 0.511 nan 8.310 nan 0.000 0.477 279 S N 3.152 118.872 115.700 0.033 0.000 2.549 279 S HA 0.730 5.200 4.470 0.000 0.000 0.297 279 S C -1.059 173.528 174.600 -0.021 0.000 1.115 279 S CA -0.465 57.757 58.200 0.038 0.000 1.059 279 S CB 1.420 64.640 63.200 0.033 0.000 1.046 279 S HN 0.795 nan 8.310 nan 0.000 0.506 280 E N 1.169 121.353 120.200 -0.027 0.000 2.321 280 E HA 0.430 4.780 4.350 0.000 0.000 0.278 280 E C -1.260 175.218 176.600 -0.204 0.000 0.902 280 E CA -0.536 55.762 56.400 -0.171 0.000 0.758 280 E CB 1.436 30.980 29.700 -0.260 0.000 1.213 280 E HN 0.583 nan 8.360 nan 0.000 0.426 281 R N 3.378 123.705 120.500 -0.289 0.000 2.393 281 R HA 0.497 4.837 4.340 0.000 0.000 0.310 281 R C -1.348 174.738 176.300 -0.355 0.000 0.968 281 R CA -0.357 55.627 56.100 -0.193 0.000 0.867 281 R CB 0.604 30.849 30.300 -0.092 0.000 1.124 281 R HN 0.498 nan 8.270 nan 0.000 0.450 282 Y N 2.104 122.396 120.300 -0.012 0.000 2.468 282 Y HA 0.393 4.943 4.550 0.000 0.000 0.342 282 Y C -0.224 175.647 175.900 -0.049 0.000 1.021 282 Y CA -0.774 57.302 58.100 -0.040 0.000 1.079 282 Y CB 2.180 40.605 38.460 -0.058 0.000 1.226 282 Y HN 0.337 nan 8.280 nan 0.000 0.460 283 K N 3.559 124.011 120.400 0.086 0.000 2.265 283 K HA 0.551 4.871 4.320 0.000 0.000 0.267 283 K C -1.244 175.336 176.600 -0.034 0.000 0.994 283 K CA -0.386 55.915 56.287 0.023 0.000 0.860 283 K CB 1.477 33.980 32.500 0.005 0.000 1.099 283 K HN 0.529 nan 8.250 nan 0.000 0.448 284 I N 2.349 122.878 120.570 -0.069 0.000 2.312 284 I HA 0.087 4.257 4.170 0.000 0.000 0.290 284 I C -0.344 175.667 176.117 -0.178 0.000 1.008 284 I CA -0.442 60.742 61.300 -0.195 0.000 1.226 284 I CB 1.107 38.888 38.000 -0.365 0.000 1.371 284 I HN 0.509 nan 8.210 nan 0.000 0.468 285 D N 6.045 126.339 120.400 -0.176 0.000 2.454 285 D HA 0.142 4.782 4.640 0.000 0.000 0.225 285 D C 0.318 176.494 176.300 -0.208 0.000 1.081 285 D CA -0.443 53.484 54.000 -0.122 0.000 0.864 285 D CB 0.744 41.480 40.800 -0.107 0.000 1.040 285 D HN 0.388 nan 8.370 nan 0.000 0.517 286 W N 2.352 123.648 121.300 -0.007 0.000 2.595 286 W HA 0.039 4.699 4.660 0.000 0.000 0.257 286 W C 1.921 178.368 176.519 -0.119 0.000 1.267 286 W CA 0.037 57.374 57.345 -0.014 0.000 1.300 286 W CB 0.345 29.858 29.460 0.088 0.000 1.120 286 W HN 0.483 nan 8.180 nan 0.000 0.618 287 E N 0.266 120.520 120.200 0.089 0.000 2.086 287 E HA -0.086 4.264 4.350 0.000 0.000 0.190 287 E C 1.852 178.408 176.600 -0.074 0.000 0.975 287 E CA 0.850 57.263 56.400 0.022 0.000 0.813 287 E CB -0.063 29.656 29.700 0.032 0.000 0.768 287 E HN 0.214 nan 8.360 nan 0.000 0.457 288 K N 0.565 120.885 120.400 -0.134 0.000 2.365 288 K HA 0.025 4.345 4.320 0.000 0.000 0.197 288 K C -0.259 176.148 176.600 -0.320 0.000 1.042 288 K CA 0.258 56.445 56.287 -0.166 0.000 0.987 288 K CB 0.319 32.742 32.500 -0.127 0.000 0.779 288 K HN 0.030 nan 8.250 nan 0.000 0.484 289 E N 1.603 121.439 120.200 -0.608 0.000 2.246 289 E HA -0.198 4.152 4.350 0.000 0.000 0.211 289 E C -1.038 174.904 176.600 -1.098 0.000 1.278 289 E CA 0.637 56.197 56.400 -1.400 0.000 0.694 289 E CB -1.281 27.946 29.700 -0.788 0.000 1.166 289 E HN 0.566 nan 8.360 nan 0.000 0.370 290 E N 0.014 119.762 120.200 -0.754 0.000 2.383 290 E HA 0.694 5.044 4.350 0.000 0.000 0.275 290 E C -0.617 175.882 176.600 -0.169 0.000 0.918 290 E CA -1.050 55.245 56.400 -0.175 0.000 0.764 290 E CB 2.038 31.685 29.700 -0.087 0.000 1.252 290 E HN 0.109 nan 8.360 nan 0.000 0.449 291 M N 2.160 121.540 119.600 -0.366 0.000 2.326 291 M HA 0.438 4.918 4.480 0.000 0.000 0.306 291 M C -1.534 174.666 176.300 -0.166 0.000 1.054 291 M CA -0.151 54.874 55.300 -0.459 0.000 0.922 291 M CB 2.284 34.198 32.600 -1.144 0.000 1.632 291 M HN 0.900 nan 8.290 nan 0.000 0.436 292 T N 0.860 115.402 114.554 -0.019 0.000 2.883 292 T HA 0.750 5.100 4.350 0.000 0.000 0.296 292 T C -1.058 173.712 174.700 0.116 0.000 1.117 292 T CA -0.881 61.260 62.100 0.069 0.000 1.006 292 T CB 1.874 70.757 68.868 0.025 0.000 1.191 292 T HN 0.814 nan 8.240 nan 0.000 0.508 293 N N 0.000 118.736 118.700 0.060 0.000 1.763 293 N HA 0.000 4.740 4.740 0.000 0.000 0.220 293 N CA 0.000 52.989 53.050 -0.102 0.000 0.885 293 N CB 0.000 38.277 38.487 -0.350 0.000 1.341 293 N HN 0.000 nan 8.380 nan 0.000 0.667