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 7ahl_1_F DATA FIRST_RESID 1 DATA SEQUENCE ADSDINIKTG TTDIGSNTTV KTGDLVTYDK ENGMHKKVFY SFIDDKNHNK DATA SEQUENCE KLLVIRTKGT IAGQYRVYSE EGANKSGLAW PSAFKVQLQL PDNEVAQISD DATA SEQUENCE YYPRNSIDTK EYMSTLTYGF 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 0.004 0.000 1.274 1 A CA 0.000 52.040 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 0.882 121.283 120.400 0.002 0.000 2.133 2 D HA -0.266 nan 4.640 nan 0.000 0.195 2 D C 1.634 177.936 176.300 0.003 0.000 0.997 2 D CA 3.381 57.382 54.000 0.002 0.000 0.840 2 D CB -0.275 40.525 40.800 0.000 0.000 0.947 2 D HN 0.494 8.864 8.370 -0.001 0.000 0.452 3 S N -2.640 113.062 115.700 0.002 0.000 2.442 3 S HA -0.207 nan 4.470 nan 0.000 0.236 3 S C 1.906 176.509 174.600 0.004 0.000 1.007 3 S CA 2.724 60.926 58.200 0.003 0.000 0.965 3 S CB -0.359 62.842 63.200 0.003 0.000 0.773 3 S HN 0.260 8.571 8.310 0.002 0.000 0.504 4 D N 2.329 122.732 120.400 0.005 0.000 2.224 4 D HA -0.095 nan 4.640 nan 0.000 0.205 4 D C 0.851 177.155 176.300 0.006 0.000 0.965 4 D CA 2.727 56.730 54.000 0.006 0.000 0.852 4 D CB 0.480 41.285 40.800 0.008 0.000 0.947 4 D HN -0.291 7.931 8.370 0.005 0.151 0.494 5 I N -6.788 113.785 120.570 0.006 0.000 3.805 5 I HA 0.230 nan 4.170 nan 0.000 0.337 5 I C -1.109 175.011 176.117 0.005 0.000 1.539 5 I CA -0.792 60.511 61.300 0.006 0.000 1.176 5 I CB -0.745 37.259 38.000 0.006 0.000 1.248 5 I HN -0.675 7.399 8.210 0.005 0.139 0.437 6 N N -1.667 117.035 118.700 0.005 0.000 2.721 6 N HA -0.463 nan 4.740 nan 0.000 0.249 6 N C -1.209 174.303 175.510 0.004 0.000 1.072 6 N CA 1.811 54.864 53.050 0.004 0.000 0.710 6 N CB -1.465 37.024 38.487 0.004 0.000 0.993 6 N HN -0.280 7.932 8.380 0.005 0.171 0.547 7 I N -1.730 118.843 120.570 0.004 0.000 2.474 7 I HA 0.083 nan 4.170 nan 0.000 0.294 7 I C -1.055 175.063 176.117 0.003 0.000 1.005 7 I CA -1.519 59.783 61.300 0.004 0.000 1.113 7 I CB 2.066 40.069 38.000 0.004 0.000 1.289 7 I HN -0.257 7.930 8.210 0.004 0.025 0.436 8 K N 5.922 126.324 120.400 0.002 0.000 2.511 8 K HA -0.171 nan 4.320 nan 0.000 0.280 8 K C 0.079 176.679 176.600 0.000 0.000 1.008 8 K CA 0.473 56.761 56.287 0.001 0.000 1.050 8 K CB 0.896 33.397 32.500 0.002 0.000 0.889 8 K HN 0.238 8.489 8.250 0.003 0.000 0.484 9 T N 6.204 120.757 114.554 -0.001 0.000 2.905 9 T HA -0.266 nan 4.350 nan 0.000 0.299 9 T C 0.854 175.551 174.700 -0.004 0.000 1.024 9 T CA 2.075 64.173 62.100 -0.003 0.000 1.151 9 T CB -0.470 68.396 68.868 -0.004 0.000 0.987 9 T HN 0.186 8.425 8.240 -0.000 0.000 0.535 10 G N 6.544 115.340 108.800 -0.006 0.000 2.179 10 G HA2 -0.416 nan 3.960 nan 0.000 0.260 10 G HA3 -0.416 nan 3.960 nan 0.000 0.260 10 G C 0.991 175.888 174.900 -0.005 0.000 0.977 10 G CA 0.722 45.817 45.100 -0.008 0.000 0.641 10 G HN 0.243 8.677 8.290 -0.007 -0.147 0.533 11 T N 3.570 118.123 114.554 -0.002 0.000 2.788 11 T HA -0.213 nan 4.350 nan 0.000 0.268 11 T C 1.421 176.123 174.700 0.003 0.000 1.044 11 T CA 3.463 65.564 62.100 0.002 0.000 1.139 11 T CB -0.094 68.776 68.868 0.004 0.000 0.867 11 T HN -0.085 8.160 8.240 -0.002 -0.006 0.454 12 T N -3.492 111.063 114.554 0.002 0.000 3.206 12 T HA 0.255 nan 4.350 nan 0.000 0.253 12 T C -0.145 174.552 174.700 -0.005 0.000 1.042 12 T CA -0.867 61.236 62.100 0.005 0.000 0.931 12 T CB -0.150 68.723 68.868 0.008 0.000 1.029 12 T HN -0.426 7.978 8.240 -0.001 -0.164 0.564 13 D N 2.840 123.232 120.400 -0.014 0.000 2.253 13 D HA 0.181 nan 4.640 nan 0.000 0.249 13 D C -0.270 176.003 176.300 -0.044 0.000 1.049 13 D CA -0.140 53.841 54.000 -0.033 0.000 0.929 13 D CB 1.420 42.202 40.800 -0.031 0.000 1.176 13 D HN -0.492 7.797 8.370 -0.010 0.075 0.437 14 I N -0.857 119.663 120.570 -0.083 0.000 2.577 14 I HA 0.038 nan 4.170 nan 0.000 0.300 14 I C 0.676 176.753 176.117 -0.067 0.000 0.990 14 I CA 0.280 61.511 61.300 -0.115 0.000 1.283 14 I CB 1.242 39.089 38.000 -0.255 0.000 1.411 14 I HN 0.053 8.208 8.210 -0.092 0.000 0.515 15 G N 4.811 113.587 108.800 -0.041 0.000 2.336 15 G HA2 -0.232 nan 3.960 nan 0.000 0.194 15 G HA3 -0.232 nan 3.960 nan 0.000 0.194 15 G C -0.640 174.261 174.900 0.001 0.000 0.999 15 G CA -0.208 44.883 45.100 -0.015 0.000 0.669 15 G HN 0.260 8.819 8.290 -0.037 -0.291 0.482 16 S N 3.138 118.838 115.700 0.000 0.000 2.537 16 S HA -0.158 nan 4.470 nan 0.000 0.286 16 S C 0.281 174.890 174.600 0.015 0.000 1.299 16 S CA 0.621 58.825 58.200 0.007 0.000 1.067 16 S CB -0.087 63.117 63.200 0.007 0.000 0.864 16 S HN -0.287 7.958 8.310 -0.007 0.061 0.494 17 N N 1.405 120.115 118.700 0.016 0.000 2.740 17 N HA -0.284 nan 4.740 nan 0.000 0.248 17 N C -1.074 174.451 175.510 0.025 0.000 1.062 17 N CA 1.231 54.292 53.050 0.019 0.000 0.704 17 N CB -0.190 38.308 38.487 0.019 0.000 0.968 17 N HN 0.488 8.876 8.380 0.013 0.000 0.547 18 T N -0.613 113.958 114.554 0.027 0.000 2.893 18 T HA 0.220 nan 4.350 nan 0.000 0.293 18 T C -0.434 174.288 174.700 0.037 0.000 1.027 18 T CA -0.421 61.701 62.100 0.036 0.000 0.988 18 T CB 2.806 71.700 68.868 0.043 0.000 1.043 18 T HN -0.523 7.731 8.240 0.023 0.000 0.461 19 T N 6.053 120.631 114.554 0.042 0.000 2.747 19 T HA 0.168 nan 4.350 nan 0.000 0.301 19 T C -0.453 174.281 174.700 0.056 0.000 0.952 19 T CA 0.012 62.136 62.100 0.040 0.000 0.983 19 T CB 0.050 68.938 68.868 0.033 0.000 0.930 19 T HN 0.236 8.503 8.240 0.044 0.000 0.494 20 V N 6.195 126.143 119.914 0.056 0.000 2.498 20 V HA 0.067 nan 4.120 nan 0.000 0.279 20 V C -0.408 175.731 176.094 0.076 0.000 1.048 20 V CA -0.737 61.608 62.300 0.075 0.000 0.967 20 V CB 0.318 32.174 31.823 0.056 0.000 0.988 20 V HN 0.378 8.595 8.190 0.045 0.000 0.473 21 K N 7.011 127.485 120.400 0.123 0.000 2.240 21 K HA 0.455 nan 4.320 nan 0.000 0.271 21 K C -0.882 175.794 176.600 0.127 0.000 1.018 21 K CA -1.367 54.995 56.287 0.124 0.000 0.874 21 K CB 0.787 33.369 32.500 0.136 0.000 1.098 21 K HN -0.061 8.296 8.250 0.178 0.000 0.458 22 T N -1.996 112.538 114.554 -0.034 0.000 2.940 22 T HA 0.820 nan 4.350 nan 0.000 0.288 22 T C -0.946 173.413 174.700 -0.568 0.000 1.045 22 T CA -3.046 58.857 62.100 -0.330 0.000 1.018 22 T CB 2.878 71.630 68.868 -0.193 0.000 1.151 22 T HN 0.304 8.538 8.240 -0.010 0.000 0.529 23 G N -2.170 105.966 108.800 -1.107 0.000 2.579 23 G HA2 0.084 nan 3.960 nan 0.000 0.292 23 G HA3 0.084 nan 3.960 nan 0.000 0.292 23 G C -3.277 171.308 174.900 -0.525 0.000 1.484 23 G CA 0.496 45.078 45.100 -0.864 0.000 0.813 23 G HN -0.361 7.137 8.290 -1.321 0.000 0.515 24 D N 0.783 121.122 120.400 -0.101 0.000 2.498 24 D HA 0.743 nan 4.640 nan 0.000 0.247 24 D C -1.074 175.288 176.300 0.102 0.000 1.070 24 D CA -0.399 53.632 54.000 0.052 0.000 0.842 24 D CB 3.120 43.962 40.800 0.070 0.000 1.361 24 D HN 0.022 8.358 8.370 -0.057 0.000 0.484 25 L N 5.044 126.342 121.223 0.124 0.000 2.415 25 L HA 0.334 nan 4.340 nan 0.000 0.268 25 L C -1.739 175.199 176.870 0.112 0.000 0.984 25 L CA -1.078 53.858 54.840 0.161 0.000 0.853 25 L CB 1.386 43.600 42.059 0.257 0.000 1.215 25 L HN 0.132 8.424 8.230 0.105 0.000 0.419 26 V N 5.335 125.295 119.914 0.077 0.000 2.472 26 V HA 0.510 nan 4.120 nan 0.000 0.290 26 V C -0.372 175.743 176.094 0.035 0.000 1.037 26 V CA -0.450 61.861 62.300 0.019 0.000 0.908 26 V CB 1.590 33.435 31.823 0.036 0.000 0.985 26 V HN 0.103 8.344 8.190 0.085 0.000 0.454 27 T N 7.994 122.539 114.554 -0.014 0.000 2.912 27 T HA 0.363 nan 4.350 nan 0.000 0.299 27 T C -2.716 172.015 174.700 0.050 0.000 1.052 27 T CA -0.481 61.626 62.100 0.012 0.000 0.996 27 T CB 3.047 71.892 68.868 -0.038 0.000 1.070 27 T HN 0.761 8.938 8.240 -0.105 0.000 0.465 28 Y N 4.671 124.966 120.300 -0.008 0.000 2.363 28 Y HA 0.336 nan 4.550 nan 0.000 0.325 28 Y C -2.010 173.891 175.900 0.003 0.000 0.984 28 Y CA -1.866 56.252 58.100 0.029 0.000 1.248 28 Y CB 1.931 40.444 38.460 0.089 0.000 1.116 28 Y HN 0.245 8.606 8.280 0.135 0.000 0.470 29 D N 8.842 128.852 120.400 -0.650 0.000 2.374 29 D HA 0.100 nan 4.640 nan 0.000 0.240 29 D C 0.006 175.847 176.300 -0.765 0.000 1.229 29 D CA -0.818 52.882 54.000 -0.500 0.000 0.895 29 D CB 0.825 41.444 40.800 -0.301 0.000 1.046 29 D HN 0.073 8.118 8.370 -0.541 0.000 0.498 30 K N 6.717 126.820 120.400 -0.494 0.000 2.057 30 K HA -0.319 nan 4.320 nan 0.000 0.206 30 K C 2.206 178.729 176.600 -0.129 0.000 1.050 30 K CA 3.042 59.182 56.287 -0.244 0.000 0.935 30 K CB 0.113 32.637 32.500 0.039 0.000 0.715 30 K HN 0.322 8.398 8.250 -0.291 0.000 0.439 31 E N -0.523 119.613 120.200 -0.106 0.000 2.038 31 E HA -0.218 nan 4.350 nan 0.000 0.195 31 E C 1.539 178.100 176.600 -0.065 0.000 1.000 31 E CA 2.503 58.865 56.400 -0.063 0.000 0.803 31 E CB -0.076 29.594 29.700 -0.051 0.000 0.750 31 E HN 0.118 8.444 8.360 -0.117 -0.036 0.448 32 N N -3.167 115.479 118.700 -0.089 0.000 2.398 32 N HA 0.062 nan 4.740 nan 0.000 0.188 32 N C -0.403 175.079 175.510 -0.046 0.000 1.122 32 N CA -0.087 52.931 53.050 -0.053 0.000 0.866 32 N CB 0.253 38.719 38.487 -0.035 0.000 0.970 32 N HN -0.213 8.479 8.380 -0.121 -0.385 0.462 33 G N -0.204 108.535 108.800 -0.102 0.000 2.386 33 G HA2 -0.495 nan 3.960 nan 0.000 0.295 33 G HA3 -0.495 nan 3.960 nan 0.000 0.295 33 G C -1.843 173.077 174.900 0.033 0.000 0.979 33 G CA 0.994 46.081 45.100 -0.021 0.000 1.193 33 G HN -0.504 7.484 8.290 -0.156 0.208 0.508 34 M N -0.343 119.182 119.600 -0.126 0.000 2.204 34 M HA 0.328 nan 4.480 nan 0.000 0.293 34 M C -2.065 174.257 176.300 0.037 0.000 0.994 34 M CA -0.607 54.705 55.300 0.018 0.000 0.925 34 M CB 4.083 36.682 32.600 -0.002 0.000 1.577 34 M HN -0.347 7.704 8.290 -0.399 0.000 0.439 35 H N 5.141 124.298 119.070 0.146 0.000 2.690 35 H HA 0.321 nan 4.556 nan 0.000 0.289 35 H C -1.517 173.812 175.328 0.002 0.000 1.089 35 H CA -1.077 55.085 56.048 0.190 0.000 1.299 35 H CB 1.494 31.363 29.762 0.178 0.000 1.405 35 H HN 0.725 9.206 8.280 0.334 0.000 0.463 36 K N 8.149 128.311 120.400 -0.397 0.000 2.265 36 K HA 0.369 nan 4.320 nan 0.000 0.267 36 K C -2.043 174.335 176.600 -0.369 0.000 0.994 36 K CA -1.506 54.484 56.287 -0.495 0.000 0.860 36 K CB 1.709 33.803 32.500 -0.676 0.000 1.099 36 K HN 0.699 8.784 8.250 -0.274 0.000 0.448 37 K N 4.341 124.607 120.400 -0.223 0.000 2.426 37 K HA 0.562 nan 4.320 nan 0.000 0.254 37 K C -2.377 174.227 176.600 0.007 0.000 0.936 37 K CA -1.331 54.886 56.287 -0.116 0.000 0.801 37 K CB 3.120 35.541 32.500 -0.131 0.000 1.139 37 K HN -0.192 7.980 8.250 -0.130 0.000 0.424 38 V N 6.784 126.712 119.914 0.024 0.000 2.357 38 V HA 0.575 nan 4.120 nan 0.000 0.284 38 V C -1.832 174.310 176.094 0.081 0.000 1.018 38 V CA -0.842 61.464 62.300 0.010 0.000 0.841 38 V CB 1.341 33.045 31.823 -0.198 0.000 0.991 38 V HN 0.214 8.419 8.190 0.026 0.000 0.437 39 F N 10.687 130.601 119.950 -0.059 0.000 2.361 39 F HA 0.672 nan 4.527 nan 0.000 0.364 39 F C -2.445 173.315 175.800 -0.067 0.000 1.117 39 F CA -2.866 55.073 58.000 -0.102 0.000 1.071 39 F CB 2.515 41.452 39.000 -0.106 0.000 1.188 39 F HN 0.712 9.114 8.300 0.170 0.000 0.464 40 Y N 4.100 123.989 120.300 -0.686 0.000 2.528 40 Y HA 0.720 nan 4.550 nan 0.000 0.335 40 Y C -2.129 173.311 175.900 -0.766 0.000 1.093 40 Y CA -3.448 54.268 58.100 -0.640 0.000 1.134 40 Y CB 2.715 40.900 38.460 -0.459 0.000 1.253 40 Y HN 0.404 8.170 8.280 -0.855 0.000 0.478 41 S N -0.183 115.303 115.700 -0.356 0.000 2.720 41 S HA 0.377 nan 4.470 nan 0.000 0.278 41 S C -1.634 172.875 174.600 -0.151 0.000 1.172 41 S CA -0.851 57.205 58.200 -0.241 0.000 1.019 41 S CB 2.260 65.318 63.200 -0.238 0.000 1.049 41 S HN -0.059 8.060 8.310 -0.318 0.000 0.483 42 F N 5.662 125.632 119.950 0.033 0.000 2.411 42 F HA 0.489 nan 4.527 nan 0.000 0.350 42 F C -0.945 174.890 175.800 0.059 0.000 1.114 42 F CA -0.104 57.926 58.000 0.050 0.000 1.135 42 F CB 1.636 40.663 39.000 0.045 0.000 1.120 42 F HN 0.797 9.309 8.300 0.354 0.000 0.495 43 I N 5.389 126.095 120.570 0.227 0.000 2.411 43 I HA 0.155 nan 4.170 nan 0.000 0.284 43 I C -1.928 174.298 176.117 0.181 0.000 1.012 43 I CA -0.715 60.676 61.300 0.152 0.000 1.119 43 I CB 1.983 40.024 38.000 0.068 0.000 1.261 43 I HN 0.847 9.079 8.210 0.224 0.113 0.448 44 D N 7.801 128.299 120.400 0.163 0.000 2.485 44 D HA 0.049 nan 4.640 nan 0.000 0.256 44 D C -1.639 174.726 176.300 0.108 0.000 1.141 44 D CA -2.065 52.026 54.000 0.151 0.000 0.942 44 D CB 0.121 41.007 40.800 0.143 0.000 1.003 44 D HN 0.291 8.748 8.370 0.144 0.000 0.507 45 D N 3.368 123.832 120.400 0.107 0.000 2.339 45 D HA -0.021 nan 4.640 nan 0.000 0.241 45 D C 0.401 176.766 176.300 0.107 0.000 1.183 45 D CA -0.598 53.456 54.000 0.089 0.000 0.859 45 D CB 1.085 41.924 40.800 0.066 0.000 1.067 45 D HN -0.375 8.069 8.370 0.122 0.000 0.484 46 K N 5.595 126.041 120.400 0.075 0.000 2.280 46 K HA -0.226 nan 4.320 nan 0.000 0.202 46 K C 1.050 177.686 176.600 0.059 0.000 1.047 46 K CA 1.612 57.935 56.287 0.060 0.000 0.942 46 K CB 0.071 32.596 32.500 0.043 0.000 0.739 46 K HN 0.427 8.715 8.250 0.063 0.000 0.457 47 N N -3.085 115.659 118.700 0.074 0.000 2.268 47 N HA 0.024 nan 4.740 nan 0.000 0.204 47 N C -1.002 174.575 175.510 0.111 0.000 1.124 47 N CA 0.246 53.337 53.050 0.069 0.000 0.838 47 N CB 0.689 39.209 38.487 0.055 0.000 0.994 47 N HN -0.569 8.121 8.380 0.077 -0.264 0.489 48 H N 1.432 120.507 119.070 0.009 0.000 2.492 48 H HA 0.208 nan 4.556 nan 0.000 0.345 48 H C 0.335 175.664 175.328 0.001 0.000 1.136 48 H CA -0.587 55.465 56.048 0.006 0.000 1.202 48 H CB 3.138 32.908 29.762 0.013 0.000 1.524 48 H HN -0.501 7.690 8.280 0.173 0.193 0.506 49 N N 4.855 123.271 118.700 -0.473 0.000 2.520 49 N HA -0.207 nan 4.740 nan 0.000 0.185 49 N C -0.480 174.895 175.510 -0.224 0.000 1.068 49 N CA 1.553 54.424 53.050 -0.299 0.000 0.911 49 N CB 0.071 38.394 38.487 -0.274 0.000 0.961 49 N HN 0.485 8.413 8.380 -0.753 0.000 0.446 50 K N -2.249 118.028 120.400 -0.205 0.000 2.536 50 K HA 0.164 nan 4.320 nan 0.000 0.269 50 K C -1.492 175.168 176.600 0.099 0.000 0.965 50 K CA -0.967 55.284 56.287 -0.060 0.000 0.860 50 K CB 3.842 36.295 32.500 -0.079 0.000 1.423 50 K HN -0.758 7.231 8.250 -0.341 0.056 0.438 51 K N 0.017 120.438 120.400 0.035 0.000 2.168 51 K HA 0.222 nan 4.320 nan 0.000 0.258 51 K C -0.786 175.941 176.600 0.212 0.000 1.010 51 K CA 0.024 56.402 56.287 0.152 0.000 0.929 51 K CB 1.320 33.927 32.500 0.180 0.000 0.998 51 K HN 0.025 8.228 8.250 -0.077 0.000 0.479 52 L N -1.659 119.752 121.223 0.313 0.000 2.381 52 L HA 0.783 nan 4.340 nan 0.000 0.268 52 L C -2.022 174.997 176.870 0.248 0.000 0.997 52 L CA -1.333 53.665 54.840 0.264 0.000 0.818 52 L CB 3.925 46.055 42.059 0.119 0.000 1.310 52 L HN 0.158 8.584 8.230 0.327 0.000 0.416 53 L N 4.123 125.432 121.223 0.143 0.000 2.404 53 L HA 0.617 nan 4.340 nan 0.000 0.272 53 L C -2.467 174.320 176.870 -0.139 0.000 0.980 53 L CA -0.889 53.808 54.840 -0.238 0.000 0.836 53 L CB 3.044 44.822 42.059 -0.468 0.000 1.238 53 L HN 0.760 9.119 8.230 0.216 0.000 0.408 54 V N 9.085 128.895 119.914 -0.174 0.000 2.294 54 V HA 0.479 nan 4.120 nan 0.000 0.272 54 V C -0.761 175.265 176.094 -0.114 0.000 1.027 54 V CA -1.029 61.219 62.300 -0.085 0.000 0.823 54 V CB -0.129 31.662 31.823 -0.054 0.000 1.030 54 V HN 0.526 8.568 8.190 -0.247 0.000 0.457 55 I N 8.873 129.413 120.570 -0.050 0.000 2.331 55 I HA 0.329 nan 4.170 nan 0.000 0.292 55 I C -1.387 174.758 176.117 0.047 0.000 0.998 55 I CA -0.443 60.835 61.300 -0.036 0.000 1.267 55 I CB 1.419 39.402 38.000 -0.028 0.000 1.386 55 I HN 0.750 8.956 8.210 -0.006 0.000 0.476 56 R N 6.896 127.435 120.500 0.065 0.000 2.360 56 R HA 0.601 nan 4.340 nan 0.000 0.318 56 R C -1.016 175.329 176.300 0.074 0.000 0.950 56 R CA -1.414 54.748 56.100 0.102 0.000 0.837 56 R CB 2.191 32.612 30.300 0.201 0.000 1.165 56 R HN 0.822 9.008 8.270 0.036 0.106 0.458 57 T N 5.177 119.751 114.554 0.034 0.000 2.747 57 T HA 0.579 nan 4.350 nan 0.000 0.301 57 T C -0.470 174.184 174.700 -0.077 0.000 0.952 57 T CA -1.278 60.854 62.100 0.055 0.000 0.983 57 T CB -0.722 68.217 68.868 0.119 0.000 0.930 57 T HN 0.430 8.680 8.240 0.018 0.000 0.494 58 K N 5.520 125.911 120.400 -0.016 0.000 2.209 58 K HA 0.726 nan 4.320 nan 0.000 0.252 58 K C -0.375 176.216 176.600 -0.014 0.000 1.062 58 K CA -1.654 54.566 56.287 -0.111 0.000 1.003 58 K CB 2.977 35.404 32.500 -0.121 0.000 1.495 58 K HN 0.658 8.940 8.250 0.052 0.000 0.641 59 G N -1.547 107.221 108.800 -0.053 0.000 2.500 59 G HA2 -0.297 nan 3.960 nan 0.000 0.209 59 G HA3 -0.297 nan 3.960 nan 0.000 0.209 59 G C -1.532 173.392 174.900 0.039 0.000 1.283 59 G CA -0.668 44.452 45.100 0.032 0.000 0.960 59 G HN 0.128 8.363 8.290 -0.092 0.000 0.528 60 T N 1.967 116.607 114.554 0.143 0.000 3.032 60 T HA 0.294 nan 4.350 nan 0.000 0.312 60 T C -1.302 173.492 174.700 0.157 0.000 1.078 60 T CA 0.217 62.352 62.100 0.058 0.000 1.028 60 T CB 2.960 71.847 68.868 0.031 0.000 1.091 60 T HN 0.208 8.474 8.240 0.229 0.112 0.457 61 I N 4.444 125.099 120.570 0.142 0.000 2.307 61 I HA 0.464 nan 4.170 nan 0.000 0.289 61 I C -1.184 175.073 176.117 0.233 0.000 1.021 61 I CA -1.365 60.092 61.300 0.262 0.000 1.224 61 I CB 0.872 39.127 38.000 0.425 0.000 1.376 61 I HN 0.810 9.036 8.210 0.026 0.000 0.470 62 A N 8.402 131.356 122.820 0.222 0.000 2.555 62 A HA -0.122 nan 4.320 nan 0.000 0.233 62 A C 0.705 178.467 177.584 0.296 0.000 1.060 62 A CA 1.125 53.282 52.037 0.202 0.000 0.759 62 A CB 0.218 19.318 19.000 0.168 0.000 0.995 62 A HN 0.039 8.318 8.150 0.214 0.000 0.506 63 G N -0.286 108.680 108.800 0.277 0.000 2.404 63 G HA2 -0.184 nan 3.960 nan 0.000 0.213 63 G HA3 -0.184 nan 3.960 nan 0.000 0.213 63 G C -0.069 174.979 174.900 0.247 0.000 1.189 63 G CA 0.506 45.828 45.100 0.369 0.000 0.796 63 G HN 0.057 8.374 8.290 0.199 0.092 0.532 64 Q N -4.141 115.767 119.800 0.180 0.000 2.502 64 Q HA -0.550 nan 4.340 nan 0.000 0.273 64 Q C -1.002 175.066 176.000 0.113 0.000 1.127 64 Q CA 0.338 56.209 55.803 0.113 0.000 0.952 64 Q CB -2.153 26.616 28.738 0.052 0.000 1.333 64 Q HN -0.463 7.911 8.270 0.173 0.000 0.494 65 Y N 0.653 120.963 120.300 0.017 0.000 2.587 65 Y HA -0.238 nan 4.550 nan 0.000 0.344 65 Y C -1.485 174.374 175.900 -0.068 0.000 1.061 65 Y CA 1.125 59.206 58.100 -0.032 0.000 1.370 65 Y CB 0.137 38.565 38.460 -0.053 0.000 1.163 65 Y HN -0.762 7.692 8.280 0.291 0.000 0.527 66 R N 4.369 124.752 120.500 -0.194 0.000 2.710 66 R HA 0.309 nan 4.340 nan 0.000 0.270 66 R C -2.420 173.745 176.300 -0.225 0.000 1.021 66 R CA -1.814 54.195 56.100 -0.152 0.000 0.889 66 R CB 2.956 33.232 30.300 -0.039 0.000 1.243 66 R HN 0.447 8.556 8.270 -0.268 0.000 0.464 67 V N 2.664 122.475 119.914 -0.172 0.000 2.341 67 V HA -0.023 nan 4.120 nan 0.000 0.248 67 V C -0.741 175.321 176.094 -0.053 0.000 1.107 67 V CA 0.620 62.826 62.300 -0.156 0.000 1.069 67 V CB -1.678 30.131 31.823 -0.024 0.000 1.177 67 V HN 0.431 8.560 8.190 -0.102 0.000 0.492 68 Y N 5.356 125.587 120.300 -0.115 0.000 2.373 68 Y HA -0.106 nan 4.550 nan 0.000 0.293 68 Y C -0.281 175.615 175.900 -0.006 0.000 1.129 68 Y CA 0.187 58.238 58.100 -0.082 0.000 1.226 68 Y CB 0.509 38.884 38.460 -0.141 0.000 1.000 68 Y HN -0.360 8.060 8.280 0.234 0.000 0.549 69 S N -0.120 115.177 115.700 -0.673 0.000 2.614 69 S HA 0.100 nan 4.470 nan 0.000 0.275 69 S C -1.946 172.524 174.600 -0.218 0.000 1.161 69 S CA -0.658 57.281 58.200 -0.434 0.000 0.969 69 S CB 2.527 65.384 63.200 -0.571 0.000 1.059 69 S HN -0.772 7.020 8.310 -0.818 0.027 0.482 70 E N 4.919 125.071 120.200 -0.081 0.000 2.070 70 E HA 0.160 nan 4.350 nan 0.000 0.261 70 E C -0.237 176.364 176.600 0.002 0.000 0.926 70 E CA -1.446 54.948 56.400 -0.010 0.000 0.760 70 E CB 0.254 29.960 29.700 0.010 0.000 1.133 70 E HN 0.543 8.863 8.360 -0.067 0.000 0.420 71 E N 8.805 129.015 120.200 0.017 0.000 2.232 71 E HA 0.042 nan 4.350 nan 0.000 0.296 71 E C -0.730 175.902 176.600 0.054 0.000 1.372 71 E CA -1.182 55.240 56.400 0.035 0.000 1.527 71 E CB -1.487 28.241 29.700 0.047 0.000 1.424 71 E HN 0.035 8.324 8.360 0.021 0.083 0.485 72 G N 2.665 111.492 108.800 0.045 0.000 2.964 72 G HA2 -0.221 nan 3.960 nan 0.000 0.229 72 G HA3 -0.221 nan 3.960 nan 0.000 0.229 72 G C -1.430 173.499 174.900 0.049 0.000 1.395 72 G CA -0.007 45.121 45.100 0.047 0.000 1.060 72 G HN -0.315 7.930 8.290 0.034 0.065 0.568 73 A N 1.718 124.579 122.820 0.067 0.000 2.502 73 A HA 0.283 nan 4.320 nan 0.000 0.253 73 A C -1.572 176.092 177.584 0.134 0.000 0.938 73 A CA 0.727 52.806 52.037 0.070 0.000 1.086 73 A CB 0.734 19.748 19.000 0.024 0.000 1.176 73 A HN 0.431 8.628 8.150 0.079 0.000 0.499 74 N N -5.092 113.718 118.700 0.183 0.000 2.162 74 N HA 0.020 nan 4.740 nan 0.000 0.232 74 N C -1.578 174.137 175.510 0.342 0.000 1.361 74 N CA 0.051 53.279 53.050 0.298 0.000 0.786 74 N CB 1.897 40.494 38.487 0.182 0.000 1.290 74 N HN -0.173 8.296 8.380 0.148 0.000 0.505 75 K N -0.109 120.437 120.400 0.244 0.000 2.588 75 K HA 0.443 nan 4.320 nan 0.000 0.250 75 K C -2.548 174.137 176.600 0.142 0.000 0.972 75 K CA -0.185 56.227 56.287 0.208 0.000 0.821 75 K CB 2.627 35.220 32.500 0.155 0.000 1.249 75 K HN -0.749 7.616 8.250 0.193 0.000 0.442 76 S N 4.917 120.710 115.700 0.155 0.000 2.543 76 S HA 0.499 nan 4.470 nan 0.000 0.274 76 S C -2.130 172.619 174.600 0.250 0.000 1.149 76 S CA -0.287 58.002 58.200 0.147 0.000 0.866 76 S CB 3.076 66.384 63.200 0.181 0.000 1.111 76 S HN 0.225 8.652 8.310 0.194 0.000 0.457 77 G N 1.769 110.569 108.800 0.000 0.000 2.432 77 G HA2 0.908 nan 3.960 nan 0.000 0.331 77 G HA3 0.908 nan 3.960 nan 0.000 0.331 77 G C -3.102 171.778 174.900 -0.034 0.000 1.170 77 G CA -1.744 43.376 45.100 0.034 0.000 0.943 77 G HN 0.550 8.643 8.290 -0.229 0.059 0.483 78 L N 0.717 122.043 121.223 0.171 0.000 2.406 78 L HA 0.693 nan 4.340 nan 0.000 0.272 78 L C -2.710 174.267 176.870 0.179 0.000 0.980 78 L CA -0.834 53.897 54.840 -0.182 0.000 0.831 78 L CB 4.105 45.595 42.059 -0.948 0.000 1.253 78 L HN 0.402 8.790 8.230 0.419 0.094 0.406 79 A N 6.859 129.703 122.820 0.040 0.000 2.252 79 A HA 0.745 nan 4.320 nan 0.000 0.309 79 A C -1.952 175.595 177.584 -0.062 0.000 1.285 79 A CA -1.336 50.663 52.037 -0.063 0.000 0.900 79 A CB 1.002 19.723 19.000 -0.466 0.000 1.157 79 A HN 0.888 9.034 8.150 -0.007 0.000 0.536 80 W N 0.800 122.013 121.300 -0.144 0.000 2.844 80 W HA 0.643 nan 4.660 nan 0.000 0.340 80 W C -3.270 173.246 176.519 -0.006 0.000 1.093 80 W CA -3.818 53.459 57.345 -0.114 0.000 1.212 80 W CB 1.515 30.839 29.460 -0.227 0.000 1.422 80 W HN 0.015 8.151 8.180 -0.074 0.000 0.515 81 P HA 0.175 nan 4.420 nan 0.000 0.281 81 P C -1.325 175.847 177.300 -0.212 0.000 1.286 81 P CA -0.485 62.488 63.100 -0.211 0.000 0.772 81 P CB 0.307 31.851 31.700 -0.259 0.000 0.862 82 S N 4.099 119.496 115.700 -0.506 0.000 2.470 82 S HA 0.014 nan 4.470 nan 0.000 0.222 82 S C -0.515 174.099 174.600 0.022 0.000 1.024 82 S CA 0.669 58.675 58.200 -0.323 0.000 0.931 82 S CB 0.801 63.672 63.200 -0.547 0.000 0.791 82 S HN 0.385 8.362 8.310 -0.555 0.000 0.513 83 A N -0.356 122.357 122.820 -0.178 0.000 2.547 83 A HA 0.671 nan 4.320 nan 0.000 0.297 83 A C -2.716 174.693 177.584 -0.290 0.000 1.056 83 A CA 0.048 52.029 52.037 -0.094 0.000 0.688 83 A CB 2.786 21.783 19.000 -0.004 0.000 1.282 83 A HN -0.687 7.269 8.150 -0.324 0.000 0.400 84 F N 0.470 120.442 119.950 0.037 0.000 2.480 84 F HA 0.702 nan 4.527 nan 0.000 0.329 84 F C -1.112 174.725 175.800 0.062 0.000 1.091 84 F CA -1.439 56.581 58.000 0.032 0.000 0.972 84 F CB 3.667 42.622 39.000 -0.074 0.000 1.150 84 F HN 0.516 8.811 8.300 0.170 0.107 0.467 85 K N 0.119 120.688 120.400 0.281 0.000 2.469 85 K HA 0.826 nan 4.320 nan 0.000 0.254 85 K C -1.846 174.859 176.600 0.176 0.000 0.939 85 K CA -0.931 55.481 56.287 0.209 0.000 0.812 85 K CB 4.281 36.861 32.500 0.133 0.000 1.301 85 K HN 0.554 8.895 8.250 0.308 0.093 0.433 86 V N 2.448 122.479 119.914 0.196 0.000 2.569 86 V HA 0.522 nan 4.120 nan 0.000 0.301 86 V C -1.835 174.402 176.094 0.238 0.000 1.044 86 V CA -0.422 61.958 62.300 0.132 0.000 0.874 86 V CB 2.587 34.505 31.823 0.158 0.000 1.002 86 V HN 0.422 8.752 8.190 0.233 0.000 0.424 87 Q N 5.179 125.096 119.800 0.196 0.000 2.394 87 Q HA 0.968 nan 4.340 nan 0.000 0.273 87 Q C -1.940 174.177 176.000 0.195 0.000 1.089 87 Q CA -1.678 54.225 55.803 0.165 0.000 0.812 87 Q CB 4.841 33.642 28.738 0.104 0.000 1.353 87 Q HN 0.624 9.006 8.270 0.187 0.000 0.438 88 L N 1.646 122.967 121.223 0.163 0.000 2.385 88 L HA 0.596 nan 4.340 nan 0.000 0.273 88 L C -2.035 174.901 176.870 0.110 0.000 0.990 88 L CA -0.172 54.768 54.840 0.167 0.000 0.821 88 L CB 2.757 44.937 42.059 0.202 0.000 1.279 88 L HN 0.872 9.168 8.230 0.111 0.000 0.412 89 Q N 1.438 121.305 119.800 0.113 0.000 2.292 89 Q HA 0.651 nan 4.340 nan 0.000 0.270 89 Q C -1.460 174.594 176.000 0.090 0.000 1.024 89 Q CA -1.143 54.710 55.803 0.084 0.000 0.768 89 Q CB 3.705 32.485 28.738 0.070 0.000 1.250 89 Q HN 0.879 9.129 8.270 0.135 0.101 0.447 90 L N 5.710 126.982 121.223 0.082 0.000 2.265 90 L HA 0.339 nan 4.340 nan 0.000 0.288 90 L C -2.104 174.807 176.870 0.068 0.000 1.058 90 L CA -2.595 52.298 54.840 0.087 0.000 0.809 90 L CB 0.346 42.462 42.059 0.095 0.000 1.179 90 L HN 0.802 8.971 8.230 0.074 0.106 0.429 91 P HA -0.023 nan 4.420 nan 0.000 0.267 91 P C 0.289 177.616 177.300 0.045 0.000 1.200 91 P CA 0.052 63.183 63.100 0.051 0.000 0.772 91 P CB 0.575 32.306 31.700 0.051 0.000 0.855 92 D N 1.218 121.639 120.400 0.034 0.000 2.228 92 D HA -0.342 nan 4.640 nan 0.000 0.203 92 D C 0.190 176.506 176.300 0.027 0.000 0.988 92 D CA 3.162 57.179 54.000 0.028 0.000 0.864 92 D CB -0.428 40.383 40.800 0.020 0.000 0.928 92 D HN 0.513 8.902 8.370 0.031 0.000 0.469 93 N N -4.346 114.372 118.700 0.030 0.000 2.398 93 N HA -0.149 nan 4.740 nan 0.000 0.188 93 N C -0.192 175.339 175.510 0.035 0.000 1.122 93 N CA -0.066 53.001 53.050 0.028 0.000 0.866 93 N CB -0.153 38.349 38.487 0.026 0.000 0.970 93 N HN -0.449 7.922 8.380 0.032 0.029 0.462 94 E N 1.244 121.471 120.200 0.046 0.000 2.383 94 E HA 0.035 nan 4.350 nan 0.000 0.264 94 E C 0.750 177.374 176.600 0.039 0.000 1.050 94 E CA 0.084 56.520 56.400 0.059 0.000 0.896 94 E CB 0.861 30.613 29.700 0.086 0.000 0.982 94 E HN -0.408 7.803 8.360 0.047 0.177 0.424 95 V N -5.175 114.755 119.914 0.026 0.000 3.471 95 V HA 0.183 nan 4.120 nan 0.000 0.258 95 V C -0.107 175.974 176.094 -0.022 0.000 1.192 95 V CA -0.404 61.892 62.300 -0.006 0.000 1.116 95 V CB -0.014 31.790 31.823 -0.031 0.000 0.792 95 V HN 0.292 8.504 8.190 0.036 0.000 0.459 96 A N 0.361 123.184 122.820 0.004 0.000 2.425 96 A HA -0.018 nan 4.320 nan 0.000 0.242 96 A C -1.531 176.079 177.584 0.044 0.000 1.077 96 A CA 0.215 52.254 52.037 0.003 0.000 0.781 96 A CB 1.103 20.191 19.000 0.148 0.000 1.020 96 A HN -0.507 7.631 8.150 0.043 0.037 0.494 97 Q N -2.420 117.404 119.800 0.041 0.000 2.451 97 Q HA 0.509 nan 4.340 nan 0.000 0.281 97 Q C -1.082 174.969 176.000 0.085 0.000 1.099 97 Q CA -2.145 53.692 55.803 0.056 0.000 0.806 97 Q CB 5.220 33.975 28.738 0.028 0.000 1.419 97 Q HN 0.149 8.431 8.270 0.019 0.000 0.427 98 I N 1.902 122.529 120.570 0.096 0.000 2.352 98 I HA -0.096 nan 4.170 nan 0.000 0.290 98 I C -0.672 175.506 176.117 0.101 0.000 1.036 98 I CA 0.677 62.051 61.300 0.124 0.000 1.336 98 I CB 0.120 38.213 38.000 0.155 0.000 1.407 98 I HN 0.353 8.497 8.210 0.085 0.118 0.497 99 S N 8.751 124.485 115.700 0.057 0.000 2.506 99 S HA 0.112 nan 4.470 nan 0.000 0.230 99 S C -0.667 173.833 174.600 -0.166 0.000 1.066 99 S CA 1.035 59.230 58.200 -0.009 0.000 0.940 99 S CB 1.673 64.881 63.200 0.013 0.000 0.818 99 S HN 0.578 8.930 8.310 0.070 0.000 0.518 100 D N -2.409 117.833 120.400 -0.263 0.000 2.626 100 D HA 0.308 nan 4.640 nan 0.000 0.278 100 D C -2.189 173.767 176.300 -0.572 0.000 1.211 100 D CA -0.374 53.239 54.000 -0.646 0.000 0.903 100 D CB 3.471 44.097 40.800 -0.289 0.000 1.408 100 D HN -0.794 7.515 8.370 -0.101 0.000 0.454 101 Y N -5.917 114.507 120.300 0.207 0.000 2.662 101 Y HA 0.609 nan 4.550 nan 0.000 0.334 101 Y C -2.583 173.588 175.900 0.452 0.000 1.185 101 Y CA -1.329 56.977 58.100 0.343 0.000 1.074 101 Y CB 1.880 40.473 38.460 0.221 0.000 1.330 101 Y HN -0.003 7.876 8.280 -0.669 0.000 0.458 102 Y N -0.036 120.632 120.300 0.614 0.000 2.480 102 Y HA 0.422 nan 4.550 nan 0.000 0.329 102 Y C -3.076 173.059 175.900 0.391 0.000 1.127 102 Y CA -2.430 55.929 58.100 0.432 0.000 1.037 102 Y CB 3.934 42.529 38.460 0.224 0.000 1.320 102 Y HN 0.715 9.510 8.280 0.858 0.000 0.446 103 P HA 0.426 nan 4.420 nan 0.000 0.277 103 P C -1.195 176.097 177.300 -0.015 0.000 1.271 103 P CA -0.358 62.255 63.100 -0.813 0.000 0.795 103 P CB 1.569 32.962 31.700 -0.513 0.000 1.101 104 R N -2.128 118.344 120.500 -0.046 0.000 3.029 104 R HA 0.261 nan 4.340 nan 0.000 0.239 104 R C -0.788 175.531 176.300 0.031 0.000 1.351 104 R CA -1.247 54.895 56.100 0.069 0.000 1.052 104 R CB 1.938 32.329 30.300 0.151 0.000 1.354 104 R HN 0.139 8.308 8.270 -0.169 0.000 0.499 105 N N 0.334 119.043 118.700 0.015 0.000 2.529 105 N HA 0.150 nan 4.740 nan 0.000 0.278 105 N C -0.453 175.076 175.510 0.031 0.000 1.146 105 N CA 0.141 53.199 53.050 0.012 0.000 0.980 105 N CB 0.346 38.825 38.487 -0.014 0.000 1.124 105 N HN 0.065 8.447 8.380 0.004 0.000 0.458 106 S N -0.479 115.241 115.700 0.034 0.000 2.532 106 S HA 0.185 nan 4.470 nan 0.000 0.301 106 S C -0.346 174.271 174.600 0.029 0.000 1.083 106 S CA -0.853 57.371 58.200 0.040 0.000 1.025 106 S CB 2.047 65.279 63.200 0.053 0.000 1.056 106 S HN -0.044 8.285 8.310 0.032 0.000 0.494 107 I N 2.751 123.338 120.570 0.027 0.000 2.598 107 I HA -0.044 nan 4.170 nan 0.000 0.284 107 I C -0.141 175.988 176.117 0.019 0.000 1.140 107 I CA 0.752 62.062 61.300 0.017 0.000 1.420 107 I CB 0.415 38.425 38.000 0.017 0.000 1.387 107 I HN 0.281 8.512 8.210 0.034 0.000 0.553 108 D N 6.632 127.037 120.400 0.010 0.000 2.348 108 D HA 0.247 nan 4.640 nan 0.000 0.249 108 D C -0.320 175.987 176.300 0.011 0.000 1.110 108 D CA -0.267 53.741 54.000 0.013 0.000 0.967 108 D CB 1.914 42.715 40.800 0.002 0.000 1.139 108 D HN 0.157 8.527 8.370 0.001 0.000 0.466 109 T N -3.940 110.629 114.554 0.025 0.000 2.838 109 T HA 0.290 nan 4.350 nan 0.000 0.292 109 T C -1.712 173.020 174.700 0.052 0.000 1.113 109 T CA -1.228 60.889 62.100 0.029 0.000 1.008 109 T CB 2.127 71.018 68.868 0.038 0.000 1.259 109 T HN -0.167 8.096 8.240 0.037 0.000 0.520 110 K N -1.879 118.561 120.400 0.067 0.000 2.562 110 K HA 0.328 nan 4.320 nan 0.000 0.267 110 K C -1.409 175.270 176.600 0.131 0.000 0.938 110 K CA -0.573 55.788 56.287 0.123 0.000 0.840 110 K CB 2.467 35.023 32.500 0.094 0.000 1.390 110 K HN -0.056 8.226 8.250 0.054 0.000 0.428 111 E N 1.853 122.144 120.200 0.153 0.000 2.216 111 E HA 0.222 nan 4.350 nan 0.000 0.279 111 E C -1.830 174.889 176.600 0.198 0.000 0.997 111 E CA -0.609 55.874 56.400 0.138 0.000 0.817 111 E CB 2.449 32.199 29.700 0.083 0.000 1.096 111 E HN 0.390 8.850 8.360 0.167 0.000 0.393 112 Y N 3.538 123.865 120.300 0.046 0.000 2.462 112 Y HA 0.555 nan 4.550 nan 0.000 0.346 112 Y C -1.465 174.461 175.900 0.043 0.000 0.976 112 Y CA -0.995 57.135 58.100 0.050 0.000 1.044 112 Y CB 2.892 41.378 38.460 0.044 0.000 1.230 112 Y HN 0.070 8.485 8.280 0.224 0.000 0.455 113 M N 6.238 125.508 119.600 -0.549 0.000 2.238 113 M HA 0.450 nan 4.480 nan 0.000 0.278 113 M C -1.651 174.410 176.300 -0.398 0.000 1.040 113 M CA -0.157 54.949 55.300 -0.323 0.000 0.969 113 M CB 3.274 35.783 32.600 -0.152 0.000 1.694 113 M HN 0.552 8.287 8.290 -0.925 0.000 0.472 114 S N 4.889 120.476 115.700 -0.187 0.000 2.422 114 S HA 0.393 nan 4.470 nan 0.000 0.308 114 S C -0.248 174.283 174.600 -0.116 0.000 1.097 114 S CA -0.446 57.691 58.200 -0.104 0.000 1.099 114 S CB 0.789 64.056 63.200 0.113 0.000 0.976 114 S HN 0.272 8.543 8.310 -0.065 0.000 0.471 115 T N 7.792 122.234 114.554 -0.187 0.000 2.824 115 T HA 0.311 nan 4.350 nan 0.000 0.280 115 T C -1.682 172.922 174.700 -0.160 0.000 0.995 115 T CA -0.345 61.661 62.100 -0.157 0.000 1.009 115 T CB 1.560 70.332 68.868 -0.159 0.000 0.955 115 T HN -0.028 8.050 8.240 -0.271 0.000 0.452 116 L N 5.917 127.062 121.223 -0.130 0.000 2.415 116 L HA 0.607 nan 4.340 nan 0.000 0.268 116 L C -1.635 175.117 176.870 -0.197 0.000 0.984 116 L CA -0.197 54.573 54.840 -0.117 0.000 0.853 116 L CB 1.849 43.874 42.059 -0.056 0.000 1.215 116 L HN 0.211 8.366 8.230 -0.125 0.000 0.419 117 T N 9.074 123.509 114.554 -0.197 0.000 2.881 117 T HA 0.500 nan 4.350 nan 0.000 0.290 117 T C -2.181 172.381 174.700 -0.230 0.000 1.000 117 T CA -0.741 61.175 62.100 -0.307 0.000 0.978 117 T CB 2.192 70.927 68.868 -0.222 0.000 0.997 117 T HN 0.240 8.400 8.240 -0.133 0.000 0.443 118 Y N 0.776 120.981 120.300 -0.159 0.000 2.581 118 Y HA 0.751 nan 4.550 nan 0.000 0.345 118 Y C -1.937 173.692 175.900 -0.453 0.000 1.036 118 Y CA -3.752 54.193 58.100 -0.259 0.000 1.042 118 Y CB 1.707 40.031 38.460 -0.227 0.000 1.289 118 Y HN 0.015 7.734 8.280 -0.936 0.000 0.471 119 G N -1.449 107.131 108.800 -0.367 0.000 2.788 119 G HA2 0.399 nan 3.960 nan 0.000 0.293 119 G HA3 0.399 nan 3.960 nan 0.000 0.293 119 G C -3.334 170.986 174.900 -0.967 0.000 1.392 119 G CA -0.878 43.832 45.100 -0.650 0.000 0.810 119 G HN -0.280 7.946 8.290 -0.283 -0.106 0.508 120 F N -2.974 117.019 119.950 0.071 0.000 2.619 120 F HA 0.636 nan 4.527 nan 0.000 0.308 120 F C -1.403 174.415 175.800 0.029 0.000 1.097 120 F CA -0.861 57.163 58.000 0.040 0.000 0.953 120 F CB 3.773 42.791 39.000 0.030 0.000 1.287 120 F HN -0.016 8.193 8.300 -0.152 0.000 0.446 121 N N 0.665 119.480 118.700 0.192 0.000 2.405 121 N HA 0.185 nan 4.740 nan 0.000 0.274 121 N C -2.219 173.342 175.510 0.085 0.000 1.170 121 N CA -0.135 52.983 53.050 0.113 0.000 0.848 121 N CB 3.285 41.812 38.487 0.067 0.000 1.629 121 N HN 0.614 9.112 8.380 0.198 0.000 0.481 122 G N -0.936 107.902 108.800 0.062 0.000 2.617 122 G HA2 0.334 nan 3.960 nan 0.000 0.306 122 G HA3 0.334 nan 3.960 nan 0.000 0.306 122 G C -1.917 173.003 174.900 0.032 0.000 1.360 122 G CA -0.334 44.792 45.100 0.043 0.000 0.983 122 G HN 0.139 8.466 8.290 0.062 0.000 0.496 123 N N 3.685 122.400 118.700 0.025 0.000 2.352 123 N HA 0.229 nan 4.740 nan 0.000 0.291 123 N C -1.460 174.060 175.510 0.015 0.000 1.040 123 N CA -0.306 52.755 53.050 0.020 0.000 0.864 123 N CB 3.486 41.984 38.487 0.019 0.000 1.440 123 N HN 0.299 8.583 8.380 0.025 0.112 0.483 124 V N 2.512 122.433 119.914 0.013 0.000 2.394 124 V HA 0.298 nan 4.120 nan 0.000 0.282 124 V C -0.130 175.970 176.094 0.009 0.000 1.031 124 V CA -0.228 62.078 62.300 0.010 0.000 0.881 124 V CB 0.340 32.168 31.823 0.009 0.000 0.982 124 V HN 0.281 8.479 8.190 0.013 0.000 0.451 125 T N 9.086 123.645 114.554 0.008 0.000 2.950 125 T HA 0.481 nan 4.350 nan 0.000 0.288 125 T C -0.880 173.823 174.700 0.006 0.000 1.035 125 T CA -1.691 60.414 62.100 0.007 0.000 1.028 125 T CB 2.140 71.012 68.868 0.007 0.000 1.109 125 T HN 0.211 8.338 8.240 0.008 0.117 0.514 126 G N -0.234 108.570 108.800 0.005 0.000 2.489 126 G HA2 0.483 nan 3.960 nan 0.000 0.305 126 G HA3 0.483 nan 3.960 nan 0.000 0.305 126 G C -2.519 172.383 174.900 0.004 0.000 1.311 126 G CA 0.332 45.435 45.100 0.005 0.000 0.813 126 G HN 0.031 8.324 8.290 0.006 0.000 0.480 127 D N -3.433 116.969 120.400 0.004 0.000 2.792 127 D HA 0.066 nan 4.640 nan 0.000 0.335 127 D C -0.299 176.003 176.300 0.003 0.000 1.353 127 D CA -0.370 53.632 54.000 0.003 0.000 0.839 127 D CB 0.879 41.681 40.800 0.003 0.000 1.396 127 D HN -0.332 8.041 8.370 0.004 0.000 0.479 128 D N -3.006 117.396 120.400 0.003 0.000 2.224 128 D HA -0.140 nan 4.640 nan 0.000 0.205 128 D C 0.656 176.958 176.300 0.002 0.000 0.965 128 D CA 1.956 55.958 54.000 0.002 0.000 0.852 128 D CB -0.914 39.888 40.800 0.002 0.000 0.947 128 D HN 0.211 8.583 8.370 0.003 0.000 0.494 129 T N -7.067 107.488 114.554 0.002 0.000 3.163 129 T HA -0.061 nan 4.350 nan 0.000 0.260 129 T C 0.924 175.625 174.700 0.002 0.000 1.156 129 T CA 0.014 62.115 62.100 0.002 0.000 1.072 129 T CB -0.645 68.224 68.868 0.002 0.000 0.937 129 T HN -0.013 8.280 8.240 0.003 -0.052 0.528 130 G N 0.703 109.504 108.800 0.002 0.000 2.199 130 G HA2 -0.413 nan 3.960 nan 0.000 0.254 130 G HA3 -0.413 nan 3.960 nan 0.000 0.254 130 G C -0.376 174.526 174.900 0.003 0.000 0.982 130 G CA -0.332 44.769 45.100 0.002 0.000 0.632 130 G HN -0.452 7.686 8.290 0.003 0.153 0.529 131 K N 1.406 121.808 120.400 0.003 0.000 2.469 131 K HA -0.061 nan 4.320 nan 0.000 0.274 131 K C -1.084 175.518 176.600 0.003 0.000 0.983 131 K CA 0.701 56.990 56.287 0.003 0.000 0.974 131 K CB 0.663 33.165 32.500 0.003 0.000 0.913 131 K HN -0.379 7.942 8.250 0.003 -0.070 0.493 132 I N 3.041 123.613 120.570 0.004 0.000 2.689 132 I HA 0.357 nan 4.170 nan 0.000 0.299 132 I C -0.618 175.502 176.117 0.005 0.000 1.059 132 I CA -1.497 59.805 61.300 0.004 0.000 1.055 132 I CB 2.526 40.528 38.000 0.004 0.000 1.243 132 I HN -0.209 8.003 8.210 0.003 0.000 0.425 133 G N 3.416 112.219 108.800 0.005 0.000 2.730 133 G HA2 0.357 nan 3.960 nan 0.000 0.289 133 G HA3 0.357 nan 3.960 nan 0.000 0.289 133 G C -1.997 172.908 174.900 0.007 0.000 1.341 133 G CA -0.952 44.152 45.100 0.006 0.000 0.932 133 G HN 0.308 8.500 8.290 0.006 0.102 0.481 134 G N -3.059 105.746 108.800 0.008 0.000 2.704 134 G HA2 0.646 nan 3.960 nan 0.000 0.293 134 G HA3 0.646 nan 3.960 nan 0.000 0.293 134 G C -2.185 172.722 174.900 0.012 0.000 1.421 134 G CA 0.140 45.246 45.100 0.010 0.000 0.870 134 G HN -0.096 8.199 8.290 0.008 0.000 0.492 135 L N 0.703 121.935 121.223 0.016 0.000 2.641 135 L HA 0.372 nan 4.340 nan 0.000 0.261 135 L C -2.032 174.853 176.870 0.026 0.000 0.926 135 L CA -0.204 54.648 54.840 0.019 0.000 0.917 135 L CB 2.884 44.955 42.059 0.019 0.000 1.361 135 L HN 0.005 8.244 8.230 0.016 0.000 0.417 136 I N 6.337 126.925 120.570 0.030 0.000 2.517 136 I HA 0.458 nan 4.170 nan 0.000 0.280 136 I C -1.327 174.820 176.117 0.051 0.000 1.061 136 I CA -0.372 60.952 61.300 0.041 0.000 1.091 136 I CB 2.012 40.031 38.000 0.032 0.000 1.205 136 I HN 0.254 8.480 8.210 0.026 0.000 0.459 137 G N 5.980 114.817 108.800 0.063 0.000 2.471 137 G HA2 0.435 nan 3.960 nan 0.000 0.332 137 G HA3 0.435 nan 3.960 nan 0.000 0.332 137 G C -2.779 172.180 174.900 0.098 0.000 1.176 137 G CA -1.229 43.909 45.100 0.063 0.000 0.949 137 G HN 0.323 8.652 8.290 0.065 0.000 0.488 138 A N 0.124 122.993 122.820 0.080 0.000 2.549 138 A HA 0.770 nan 4.320 nan 0.000 0.297 138 A C -2.035 175.558 177.584 0.014 0.000 1.061 138 A CA -0.376 51.714 52.037 0.088 0.000 0.690 138 A CB 2.652 21.758 19.000 0.177 0.000 1.287 138 A HN 0.011 8.195 8.150 0.056 0.000 0.402 139 N N 0.529 119.200 118.700 -0.049 0.000 2.774 139 N HA 0.316 nan 4.740 nan 0.000 0.264 139 N C -2.198 173.298 175.510 -0.023 0.000 1.415 139 N CA -0.519 52.511 53.050 -0.033 0.000 0.815 139 N CB 2.577 41.041 38.487 -0.039 0.000 1.514 139 N HN 0.037 8.338 8.380 -0.133 0.000 0.523 140 V N -2.517 117.400 119.914 0.005 0.000 3.120 140 V HA 0.555 nan 4.120 nan 0.000 0.303 140 V C -1.494 174.605 176.094 0.009 0.000 1.238 140 V CA -0.306 62.020 62.300 0.043 0.000 1.008 140 V CB 3.647 35.505 31.823 0.058 0.000 1.064 140 V HN 0.256 8.445 8.190 -0.002 0.000 0.434 141 S N 2.157 117.854 115.700 -0.005 0.000 2.584 141 S HA 0.313 nan 4.470 nan 0.000 0.280 141 S C -2.195 172.367 174.600 -0.064 0.000 1.162 141 S CA -0.140 58.039 58.200 -0.034 0.000 0.951 141 S CB 2.296 65.464 63.200 -0.053 0.000 1.108 141 S HN 0.242 8.556 8.310 0.008 0.000 0.464 142 I N 4.155 124.680 120.570 -0.074 0.000 2.355 142 I HA 0.441 nan 4.170 nan 0.000 0.288 142 I C -0.661 175.287 176.117 -0.282 0.000 0.999 142 I CA -0.554 60.649 61.300 -0.162 0.000 1.163 142 I CB 1.291 39.239 38.000 -0.086 0.000 1.316 142 I HN 0.350 8.535 8.210 -0.042 0.000 0.454 143 G N 6.689 115.251 108.800 -0.397 0.000 2.489 143 G HA2 0.304 nan 3.960 nan 0.000 0.327 143 G HA3 0.304 nan 3.960 nan 0.000 0.327 143 G C -2.372 172.129 174.900 -0.664 0.000 1.189 143 G CA -0.766 44.107 45.100 -0.378 0.000 0.962 143 G HN 0.317 8.400 8.290 -0.346 0.000 0.486 144 H N -1.417 117.601 119.070 -0.088 0.000 3.096 144 H HA 0.478 nan 4.556 nan 0.000 0.335 144 H C -1.299 173.921 175.328 -0.179 0.000 0.990 144 H CA -0.162 55.785 56.048 -0.167 0.000 1.393 144 H CB 2.102 31.839 29.762 -0.041 0.000 1.742 144 H HN -0.010 8.220 8.280 -0.082 0.000 0.501 145 T N 3.819 118.257 114.554 -0.195 0.000 2.841 145 T HA 0.423 nan 4.350 nan 0.000 0.283 145 T C -2.137 172.474 174.700 -0.148 0.000 1.000 145 T CA -1.318 60.706 62.100 -0.127 0.000 0.977 145 T CB 2.188 70.990 68.868 -0.111 0.000 0.979 145 T HN 0.383 8.419 8.240 -0.340 0.000 0.446 146 L N 3.336 124.565 121.223 0.011 0.000 2.346 146 L HA 0.830 nan 4.340 nan 0.000 0.274 146 L C -1.403 175.543 176.870 0.127 0.000 1.007 146 L CA -0.910 54.021 54.840 0.152 0.000 0.818 146 L CB 2.699 44.922 42.059 0.273 0.000 1.284 146 L HN 0.316 8.561 8.230 0.024 0.000 0.424 147 K N 6.337 126.842 120.400 0.174 0.000 2.513 147 K HA 0.466 nan 4.320 nan 0.000 0.251 147 K C -2.376 174.322 176.600 0.164 0.000 0.939 147 K CA -0.452 55.857 56.287 0.036 0.000 0.793 147 K CB 3.373 35.859 32.500 -0.023 0.000 1.241 147 K HN 0.713 9.101 8.250 0.230 0.000 0.431 148 Y N -2.825 117.471 120.300 -0.006 0.000 2.638 148 Y HA 0.462 nan 4.550 nan 0.000 0.335 148 Y C -1.483 174.407 175.900 -0.017 0.000 1.155 148 Y CA -2.142 55.956 58.100 -0.005 0.000 1.046 148 Y CB 1.177 39.636 38.460 -0.001 0.000 1.303 148 Y HN -0.108 7.818 8.280 -0.590 0.000 0.460 149 V N 1.234 121.219 119.914 0.118 0.000 2.472 149 V HA 0.221 nan 4.120 nan 0.000 0.290 149 V C -0.730 175.415 176.094 0.085 0.000 1.037 149 V CA -0.177 62.149 62.300 0.042 0.000 0.908 149 V CB 0.035 31.880 31.823 0.038 0.000 0.985 149 V HN 0.518 8.815 8.190 0.178 0.000 0.454 150 Q N 5.137 124.954 119.800 0.029 0.000 2.294 150 Q HA 0.456 nan 4.340 nan 0.000 0.264 150 Q C -2.603 173.389 176.000 -0.014 0.000 0.992 150 Q CA -2.349 53.472 55.803 0.030 0.000 0.747 150 Q CB 0.806 29.570 28.738 0.044 0.000 1.262 150 Q HN 0.206 8.465 8.270 -0.018 0.000 0.452 151 P HA 0.085 nan 4.420 nan 0.000 0.272 151 P C -0.416 176.849 177.300 -0.059 0.000 1.230 151 P CA -0.732 62.371 63.100 0.006 0.000 0.788 151 P CB 1.779 33.508 31.700 0.049 0.000 0.949 152 D N -0.841 119.541 120.400 -0.030 0.000 2.178 152 D HA -0.154 nan 4.640 nan 0.000 0.202 152 D C 0.018 176.069 176.300 -0.415 0.000 0.974 152 D CA 2.150 56.036 54.000 -0.189 0.000 0.841 152 D CB 0.287 41.111 40.800 0.040 0.000 0.953 152 D HN 0.278 8.678 8.370 0.050 0.000 0.478 153 F N -4.782 115.120 119.950 -0.080 0.000 2.578 153 F HA 0.258 nan 4.527 nan 0.000 0.311 153 F C -1.364 174.437 175.800 0.001 0.000 1.094 153 F CA -1.198 56.791 58.000 -0.018 0.000 0.923 153 F CB 4.138 43.182 39.000 0.074 0.000 1.230 153 F HN -0.705 7.699 8.300 0.214 0.024 0.450 154 K N 2.299 122.809 120.400 0.183 0.000 2.159 154 K HA 0.400 nan 4.320 nan 0.000 0.266 154 K C -1.402 175.281 176.600 0.137 0.000 0.975 154 K CA -1.339 55.022 56.287 0.124 0.000 0.865 154 K CB 2.224 34.766 32.500 0.071 0.000 1.087 154 K HN 0.611 8.964 8.250 0.172 0.000 0.446 155 T N 1.359 115.988 114.554 0.125 0.000 2.767 155 T HA 0.522 nan 4.350 nan 0.000 0.288 155 T C -0.406 174.358 174.700 0.106 0.000 0.963 155 T CA -1.450 60.729 62.100 0.132 0.000 1.019 155 T CB 0.363 69.351 68.868 0.200 0.000 0.923 155 T HN 0.284 8.596 8.240 0.120 0.000 0.468 156 I N 8.290 128.910 120.570 0.084 0.000 2.498 156 I HA 0.349 nan 4.170 nan 0.000 0.290 156 I C -1.803 174.283 176.117 -0.050 0.000 1.032 156 I CA -1.234 60.080 61.300 0.023 0.000 1.073 156 I CB 4.444 42.442 38.000 -0.004 0.000 1.251 156 I HN 0.881 9.042 8.210 0.091 0.104 0.426 157 L N 7.453 128.587 121.223 -0.149 0.000 2.315 157 L HA 0.081 nan 4.340 nan 0.000 0.283 157 L C -1.226 175.393 176.870 -0.419 0.000 1.089 157 L CA -0.468 54.080 54.840 -0.486 0.000 0.833 157 L CB 0.439 42.223 42.059 -0.457 0.000 1.170 157 L HN 0.155 8.672 8.230 -0.085 -0.338 0.442 158 E N 7.075 126.990 120.200 -0.475 0.000 2.373 158 E HA 0.063 nan 4.350 nan 0.000 0.263 158 E C -0.149 176.232 176.600 -0.366 0.000 1.073 158 E CA -0.739 55.465 56.400 -0.327 0.000 0.894 158 E CB 0.931 30.471 29.700 -0.267 0.000 1.008 158 E HN 0.340 8.229 8.360 -0.607 0.106 0.420 159 S N 2.385 117.934 115.700 -0.253 0.000 2.670 159 S HA -0.075 nan 4.470 nan 0.000 0.308 159 S C -1.540 172.902 174.600 -0.264 0.000 1.232 159 S CA -0.583 57.478 58.200 -0.232 0.000 1.126 159 S CB -0.019 63.093 63.200 -0.147 0.000 0.897 159 S HN 0.169 8.362 8.310 -0.196 0.000 0.508 160 P HA 0.360 nan 4.420 nan 0.000 0.287 160 P C -1.557 175.655 177.300 -0.146 0.000 1.279 160 P CA -0.664 62.254 63.100 -0.303 0.000 0.867 160 P CB 1.659 33.032 31.700 -0.545 0.000 1.127 161 T N -2.707 111.795 114.554 -0.085 0.000 2.804 161 T HA 0.226 nan 4.350 nan 0.000 0.272 161 T C -0.659 174.051 174.700 0.017 0.000 0.986 161 T CA -1.114 60.970 62.100 -0.027 0.000 0.999 161 T CB 1.809 70.662 68.868 -0.025 0.000 1.307 161 T HN 0.020 8.202 8.240 -0.097 0.000 0.586 162 D N -3.064 117.354 120.400 0.030 0.000 2.340 162 D HA 0.046 nan 4.640 nan 0.000 0.220 162 D C 0.413 176.744 176.300 0.052 0.000 1.039 162 D CA 0.859 54.890 54.000 0.052 0.000 0.866 162 D CB -0.406 40.418 40.800 0.041 0.000 0.913 162 D HN 0.087 8.468 8.370 0.018 0.000 0.523 163 K N -1.819 118.604 120.400 0.037 0.000 2.450 163 K HA 0.279 nan 4.320 nan 0.000 0.206 163 K C -1.465 175.158 176.600 0.040 0.000 1.148 163 K CA -0.296 56.017 56.287 0.043 0.000 1.014 163 K CB 2.044 34.564 32.500 0.033 0.000 0.966 163 K HN -0.009 8.171 8.250 0.022 0.083 0.566 164 K N -4.023 116.385 120.400 0.015 0.000 2.551 164 K HA 0.677 nan 4.320 nan 0.000 0.269 164 K C -2.874 173.682 176.600 -0.073 0.000 0.949 164 K CA -0.999 55.284 56.287 -0.006 0.000 0.849 164 K CB 4.195 36.688 32.500 -0.013 0.000 1.411 164 K HN -0.514 7.738 8.250 0.003 0.000 0.432 165 V N -0.400 119.450 119.914 -0.107 0.000 3.120 165 V HA 0.691 nan 4.120 nan 0.000 0.303 165 V C -2.541 173.351 176.094 -0.338 0.000 1.238 165 V CA -1.783 60.333 62.300 -0.307 0.000 1.008 165 V CB 4.175 35.806 31.823 -0.321 0.000 1.064 165 V HN 0.411 8.577 8.190 -0.041 0.000 0.434 166 G N 2.335 110.768 108.800 -0.612 0.000 2.623 166 G HA2 0.766 nan 3.960 nan 0.000 0.290 166 G HA3 0.766 nan 3.960 nan 0.000 0.290 166 G C -2.780 171.720 174.900 -0.667 0.000 1.437 166 G CA 0.584 45.439 45.100 -0.408 0.000 0.798 166 G HN -0.180 7.629 8.290 -0.801 0.000 0.488 167 W N -2.070 119.048 121.300 -0.303 0.000 2.950 167 W HA 0.713 nan 4.660 nan 0.000 0.340 167 W C -1.864 174.525 176.519 -0.216 0.000 1.139 167 W CA -1.309 55.783 57.345 -0.422 0.000 1.188 167 W CB 5.054 33.870 29.460 -1.073 0.000 1.426 167 W HN 0.716 8.998 8.180 0.171 0.000 0.531 168 K N -2.682 117.760 120.400 0.070 0.000 2.507 168 K HA 0.657 nan 4.320 nan 0.000 0.251 168 K C -1.916 174.743 176.600 0.097 0.000 0.943 168 K CA -1.151 55.188 56.287 0.088 0.000 0.794 168 K CB 2.926 35.453 32.500 0.045 0.000 1.188 168 K HN 0.865 9.140 8.250 0.041 0.000 0.428 169 V N 4.962 124.933 119.914 0.095 0.000 2.294 169 V HA 0.636 nan 4.120 nan 0.000 0.272 169 V C -0.854 175.394 176.094 0.258 0.000 1.027 169 V CA -0.948 61.384 62.300 0.053 0.000 0.823 169 V CB -0.456 31.113 31.823 -0.424 0.000 1.030 169 V HN 0.732 8.992 8.190 0.118 0.000 0.457 170 I N 1.817 122.564 120.570 0.294 0.000 2.437 170 I HA 0.891 nan 4.170 nan 0.000 0.298 170 I C -1.488 174.845 176.117 0.360 0.000 0.984 170 I CA -2.485 59.016 61.300 0.335 0.000 1.214 170 I CB 2.478 40.579 38.000 0.168 0.000 1.365 170 I HN 0.348 8.685 8.210 0.212 0.000 0.469 171 F N 6.443 126.437 119.950 0.073 0.000 2.578 171 F HA -0.371 nan 4.527 nan 0.000 0.381 171 F C -1.767 173.903 175.800 -0.217 0.000 1.069 171 F CA 2.026 59.712 58.000 -0.523 0.000 1.231 171 F CB 0.601 39.507 39.000 -0.156 0.000 1.086 171 F HN 0.487 9.057 8.300 0.451 0.000 0.564 172 N N 5.584 123.791 118.700 -0.821 0.000 2.433 172 N HA 0.057 nan 4.740 nan 0.000 0.213 172 N C -1.895 173.309 175.510 -0.509 0.000 1.032 172 N CA 1.296 54.081 53.050 -0.442 0.000 1.047 172 N CB 2.539 40.841 38.487 -0.307 0.000 1.293 172 N HN 0.821 8.313 8.380 -1.304 0.105 0.524 173 N N -4.156 114.121 118.700 -0.705 0.000 2.927 173 N HA 0.268 nan 4.740 nan 0.000 0.248 173 N C -1.986 173.270 175.510 -0.424 0.000 1.443 173 N CA -0.738 52.067 53.050 -0.408 0.000 0.870 173 N CB 3.026 41.416 38.487 -0.162 0.000 1.444 173 N HN -0.748 7.180 8.380 -0.753 0.000 0.519 174 M N -0.728 118.794 119.600 -0.131 0.000 2.414 174 M HA 0.176 nan 4.480 nan 0.000 0.287 174 M C -2.116 174.187 176.300 0.005 0.000 1.181 174 M CA 0.146 55.423 55.300 -0.039 0.000 0.933 174 M CB 4.385 37.070 32.600 0.141 0.000 1.732 174 M HN 0.566 8.830 8.290 -0.044 0.000 0.486 175 V N 4.335 124.244 119.914 -0.008 0.000 2.470 175 V HA 0.130 nan 4.120 nan 0.000 0.276 175 V C -0.612 175.542 176.094 0.099 0.000 1.040 175 V CA 0.138 62.439 62.300 0.001 0.000 1.008 175 V CB -0.682 31.128 31.823 -0.022 0.000 0.990 175 V HN 0.299 8.479 8.190 -0.016 0.000 0.477 176 N N 7.459 126.272 118.700 0.188 0.000 2.546 176 N HA 0.141 nan 4.740 nan 0.000 0.238 176 N C -0.786 174.840 175.510 0.193 0.000 0.984 176 N CA -1.508 51.667 53.050 0.207 0.000 0.935 176 N CB 1.212 39.856 38.487 0.261 0.000 1.122 176 N HN 0.290 8.797 8.380 0.211 0.000 0.510 177 Q N 6.088 125.967 119.800 0.131 0.000 2.453 177 Q HA -0.339 nan 4.340 nan 0.000 0.330 177 Q C -0.942 175.148 176.000 0.150 0.000 1.417 177 Q CA 0.896 56.767 55.803 0.114 0.000 0.902 177 Q CB -2.241 26.550 28.738 0.089 0.000 1.154 177 Q HN 0.812 9.148 8.270 0.110 0.000 0.395 178 N N -7.277 111.507 118.700 0.139 0.000 2.972 178 N HA -0.405 nan 4.740 nan 0.000 0.225 178 N C -0.890 174.776 175.510 0.259 0.000 0.883 178 N CA 1.397 54.545 53.050 0.162 0.000 1.010 178 N CB -0.292 38.296 38.487 0.169 0.000 1.052 178 N HN 0.111 8.555 8.380 0.106 0.000 0.598 179 W N -0.240 121.064 121.300 0.006 0.000 2.820 179 W HA 0.209 nan 4.660 nan 0.000 0.350 179 W C -1.419 175.027 176.519 -0.123 0.000 1.116 179 W CA 0.301 57.631 57.345 -0.026 0.000 1.146 179 W CB 3.043 32.521 29.460 0.030 0.000 1.433 179 W HN -0.399 7.790 8.180 0.323 0.184 0.561 180 G N 0.178 108.633 108.800 -0.574 0.000 2.358 180 G HA2 -0.241 nan 3.960 nan 0.000 0.198 180 G HA3 -0.241 nan 3.960 nan 0.000 0.198 180 G C -2.751 171.759 174.900 -0.651 0.000 1.220 180 G CA -0.376 44.190 45.100 -0.890 0.000 1.187 180 G HN 0.000 7.620 8.290 -1.117 0.000 0.544 181 P HA 0.320 nan 4.420 nan 0.000 0.276 181 P C -2.050 174.944 177.300 -0.510 0.000 1.244 181 P CA -0.215 62.637 63.100 -0.413 0.000 0.801 181 P CB 0.907 32.471 31.700 -0.227 0.000 1.006 182 Y N -1.594 118.681 120.300 -0.040 0.000 2.457 182 Y HA 0.166 nan 4.550 nan 0.000 0.333 182 Y C -0.768 175.150 175.900 0.029 0.000 1.119 182 Y CA -1.053 57.036 58.100 -0.018 0.000 1.143 182 Y CB 2.918 41.333 38.460 -0.075 0.000 1.230 182 Y HN 0.500 8.643 8.280 -0.064 0.098 0.469 183 D N -0.840 119.702 120.400 0.237 0.000 2.801 183 D HA 0.411 nan 4.640 nan 0.000 0.277 183 D C 1.299 177.760 176.300 0.268 0.000 1.125 183 D CA -1.935 52.236 54.000 0.285 0.000 1.102 183 D CB 1.635 42.557 40.800 0.203 0.000 1.400 183 D HN 0.362 8.885 8.370 0.255 0.000 0.601 184 R N -3.043 117.652 120.500 0.325 0.000 2.237 184 R HA -0.202 nan 4.340 nan 0.000 0.219 184 R C 0.371 176.830 176.300 0.265 0.000 1.080 184 R CA 2.671 58.962 56.100 0.319 0.000 0.995 184 R CB -0.047 30.457 30.300 0.340 0.000 0.875 184 R HN 0.429 8.922 8.270 0.371 0.000 0.462 185 D N -4.426 116.115 120.400 0.235 0.000 2.407 185 D HA 0.153 nan 4.640 nan 0.000 0.208 185 D C 0.079 176.551 176.300 0.286 0.000 1.083 185 D CA -0.210 53.922 54.000 0.221 0.000 0.844 185 D CB 0.860 41.754 40.800 0.158 0.000 0.967 185 D HN -0.342 8.379 8.370 0.228 -0.214 0.506 186 S N 0.368 116.248 115.700 0.300 0.000 2.626 186 S HA -0.187 nan 4.470 nan 0.000 0.303 186 S C -0.934 173.928 174.600 0.438 0.000 1.256 186 S CA 1.955 60.360 58.200 0.342 0.000 1.069 186 S CB 0.501 63.940 63.200 0.397 0.000 0.807 186 S HN -0.377 8.078 8.310 0.273 0.019 0.500 187 W N 5.971 127.366 121.300 0.157 0.000 2.884 187 W HA -0.025 nan 4.660 nan 0.000 0.336 187 W C -2.558 174.045 176.519 0.139 0.000 1.038 187 W CA -0.518 56.907 57.345 0.133 0.000 1.247 187 W CB 2.669 32.190 29.460 0.102 0.000 1.351 187 W HN -0.068 8.340 8.180 0.381 0.000 0.446 188 N N 8.204 126.680 118.700 -0.374 0.000 2.407 188 N HA 0.422 nan 4.740 nan 0.000 0.277 188 N C -1.368 173.857 175.510 -0.475 0.000 0.995 188 N CA -3.333 49.593 53.050 -0.206 0.000 0.903 188 N CB 2.463 40.940 38.487 -0.017 0.000 1.218 188 N HN 0.112 7.938 8.380 -0.718 0.123 0.487 189 P HA -0.228 nan 4.420 nan 0.000 0.218 189 P C 0.596 177.772 177.300 -0.207 0.000 1.148 189 P CA 2.100 65.132 63.100 -0.112 0.000 0.822 189 P CB 0.478 32.192 31.700 0.024 0.000 0.784 190 V N -2.561 117.181 119.914 -0.286 0.000 2.407 190 V HA -0.210 nan 4.120 nan 0.000 0.245 190 V C 1.439 177.132 176.094 -0.668 0.000 1.041 190 V CA 2.935 64.927 62.300 -0.513 0.000 1.040 190 V CB -0.310 31.095 31.823 -0.696 0.000 0.671 190 V HN -0.180 8.023 8.190 -0.214 -0.141 0.455 191 Y N -4.724 115.433 120.300 -0.239 0.000 2.500 191 Y HA 0.178 nan 4.550 nan 0.000 0.246 191 Y C 0.073 175.711 175.900 -0.438 0.000 1.146 191 Y CA -0.947 56.999 58.100 -0.256 0.000 1.230 191 Y CB 1.261 39.624 38.460 -0.162 0.000 1.214 191 Y HN -0.066 8.447 8.280 -0.235 -0.374 0.526 192 G N 0.424 108.805 108.800 -0.699 0.000 2.528 192 G HA2 -0.565 nan 3.960 nan 0.000 0.262 192 G HA3 -0.565 nan 3.960 nan 0.000 0.262 192 G C -1.354 173.027 174.900 -0.866 0.000 1.200 192 G CA -0.093 44.116 45.100 -1.486 0.000 0.951 192 G HN 0.569 8.395 8.290 -0.665 0.065 0.566 193 N N 5.001 123.484 118.700 -0.362 0.000 2.408 193 N HA 0.049 nan 4.740 nan 0.000 0.257 193 N C -0.071 175.438 175.510 -0.002 0.000 1.064 193 N CA -0.389 52.689 53.050 0.047 0.000 0.952 193 N CB -0.153 38.548 38.487 0.357 0.000 1.093 193 N HN 0.035 8.153 8.380 -0.277 0.096 0.490 194 Q N 3.493 123.133 119.800 -0.267 0.000 2.280 194 Q HA 0.055 nan 4.340 nan 0.000 0.202 194 Q C 1.748 177.320 176.000 -0.713 0.000 0.903 194 Q CA -0.078 55.428 55.803 -0.495 0.000 0.948 194 Q CB 0.084 28.366 28.738 -0.760 0.000 1.058 194 Q HN 0.566 8.661 8.270 -0.293 0.000 0.493 195 L N 0.685 121.535 121.223 -0.622 0.000 1.997 195 L HA -0.340 nan 4.340 nan 0.000 0.227 195 L C 0.032 176.272 176.870 -1.050 0.000 1.087 195 L CA 3.297 57.594 54.840 -0.905 0.000 0.797 195 L CB 0.207 41.481 42.059 -1.308 0.000 0.902 195 L HN -0.512 7.727 8.230 -0.338 -0.212 0.441 196 F N -8.105 111.357 119.950 -0.813 0.000 2.684 196 F HA 0.105 nan 4.527 nan 0.000 0.298 196 F C -0.885 174.880 175.800 -0.059 0.000 1.120 196 F CA -2.581 55.148 58.000 -0.452 0.000 1.332 196 F CB 0.011 38.653 39.000 -0.596 0.000 0.986 196 F HN -0.619 6.618 8.300 -1.772 0.000 0.524 197 M N 1.676 121.298 119.600 0.037 0.000 2.156 197 M HA -0.121 nan 4.480 nan 0.000 0.345 197 M C -0.845 175.417 176.300 -0.063 0.000 1.398 197 M CA 0.089 55.397 55.300 0.013 0.000 1.148 197 M CB 0.332 32.910 32.600 -0.037 0.000 1.663 197 M HN -0.716 7.425 8.290 -0.133 0.069 0.464 198 K N 6.138 126.485 120.400 -0.089 0.000 1.973 198 K HA -0.169 nan 4.320 nan 0.000 0.212 198 K C 0.311 176.855 176.600 -0.093 0.000 1.047 198 K CA 1.955 58.197 56.287 -0.075 0.000 0.937 198 K CB 0.642 33.085 32.500 -0.095 0.000 0.721 198 K HN 0.710 8.785 8.250 -0.120 0.103 0.440 199 T N -4.742 109.726 114.554 -0.142 0.000 2.863 199 T HA 0.289 nan 4.350 nan 0.000 0.285 199 T C 0.584 175.307 174.700 0.038 0.000 1.009 199 T CA -1.555 60.519 62.100 -0.044 0.000 0.989 199 T CB 1.975 70.862 68.868 0.031 0.000 1.004 199 T HN -0.222 8.179 8.240 -0.255 -0.314 0.455 200 R N 1.806 122.334 120.500 0.047 0.000 2.115 200 R HA -0.197 nan 4.340 nan 0.000 0.226 200 R C -1.166 175.437 176.300 0.504 0.000 1.100 200 R CA 3.258 59.391 56.100 0.055 0.000 0.980 200 R CB 0.678 30.767 30.300 -0.351 0.000 0.875 200 R HN 0.519 8.784 8.270 -0.010 0.000 0.445 201 N N -5.315 113.701 118.700 0.528 0.000 2.732 201 N HA 0.036 nan 4.740 nan 0.000 0.230 201 N C -1.170 174.627 175.510 0.478 0.000 1.487 201 N CA -1.038 52.382 53.050 0.615 0.000 0.765 201 N CB -0.324 38.397 38.487 0.389 0.000 1.384 201 N HN -0.524 8.066 8.380 0.351 0.000 0.530 202 G N -0.314 108.848 108.800 0.603 0.000 2.531 202 G HA2 0.118 nan 3.960 nan 0.000 0.313 202 G HA3 0.118 nan 3.960 nan 0.000 0.313 202 G C -1.123 173.829 174.900 0.088 0.000 1.238 202 G CA -1.183 44.099 45.100 0.304 0.000 0.994 202 G HN -0.295 8.653 8.290 1.098 0.000 0.493 203 S N -2.000 113.692 115.700 -0.014 0.000 2.252 203 S HA 0.269 nan 4.470 nan 0.000 0.180 203 S C -1.247 173.313 174.600 -0.067 0.000 1.534 203 S CA -0.795 57.305 58.200 -0.167 0.000 1.141 203 S CB -0.533 62.578 63.200 -0.149 0.000 1.122 203 S HN 0.085 8.412 8.310 0.028 0.000 0.475 204 M N 0.439 120.057 119.600 0.030 0.000 2.779 204 M HA 0.307 nan 4.480 nan 0.000 0.277 204 M C -1.485 174.855 176.300 0.066 0.000 1.284 204 M CA -1.105 54.205 55.300 0.017 0.000 0.801 204 M CB 2.359 34.948 32.600 -0.017 0.000 1.712 204 M HN -0.466 7.932 8.290 0.180 0.000 0.453 205 K N -0.598 119.805 120.400 0.006 0.000 2.414 205 K HA -0.050 nan 4.320 nan 0.000 0.272 205 K C 0.910 177.475 176.600 -0.058 0.000 0.993 205 K CA -0.166 56.132 56.287 0.018 0.000 0.964 205 K CB 0.332 32.829 32.500 -0.006 0.000 0.925 205 K HN 0.071 8.311 8.250 -0.017 0.000 0.487 206 A N 4.534 127.343 122.820 -0.018 0.000 1.940 206 A HA -0.219 nan 4.320 nan 0.000 0.219 206 A C 1.360 178.636 177.584 -0.513 0.000 1.176 206 A CA 2.955 54.789 52.037 -0.338 0.000 0.631 206 A CB -0.345 18.632 19.000 -0.037 0.000 0.814 206 A HN 0.936 9.047 8.150 0.103 0.100 0.446 207 A N -4.567 118.146 122.820 -0.178 0.000 2.225 207 A HA -0.133 nan 4.320 nan 0.000 0.215 207 A C 0.777 178.345 177.584 -0.027 0.000 1.164 207 A CA 1.864 53.904 52.037 0.005 0.000 0.710 207 A CB -0.372 18.683 19.000 0.092 0.000 0.780 207 A HN -0.488 7.779 8.150 -0.073 -0.162 0.473 208 D N -3.642 116.659 120.400 -0.166 0.000 2.462 208 D HA 0.205 nan 4.640 nan 0.000 0.221 208 D C -0.614 175.540 176.300 -0.243 0.000 1.173 208 D CA 0.518 54.445 54.000 -0.122 0.000 0.831 208 D CB 0.625 41.378 40.800 -0.078 0.000 1.001 208 D HN -0.364 7.669 8.370 -0.225 0.203 0.499 209 N N -0.936 117.468 118.700 -0.494 0.000 2.238 209 N HA 0.120 nan 4.740 nan 0.000 0.235 209 N C -2.019 173.170 175.510 -0.534 0.000 1.209 209 N CA -1.206 51.461 53.050 -0.638 0.000 0.879 209 N CB 0.981 38.758 38.487 -1.183 0.000 1.136 209 N HN 0.009 7.851 8.380 -0.609 0.173 0.517 210 F N -1.909 117.988 119.950 -0.089 0.000 2.397 210 F HA 0.269 nan 4.527 nan 0.000 0.331 210 F C -0.856 174.981 175.800 0.061 0.000 1.090 210 F CA -1.055 56.960 58.000 0.026 0.000 1.065 210 F CB 1.682 40.706 39.000 0.040 0.000 1.184 210 F HN -0.836 7.386 8.300 -0.130 0.000 0.499 211 L N 1.086 122.512 121.223 0.337 0.000 2.540 211 L HA -0.224 nan 4.340 nan 0.000 0.276 211 L C -0.846 176.133 176.870 0.182 0.000 1.212 211 L CA 0.604 55.576 54.840 0.220 0.000 0.893 211 L CB 0.677 42.890 42.059 0.256 0.000 1.138 211 L HN 0.173 8.566 8.230 0.437 0.100 0.491 212 D N 7.634 128.090 120.400 0.094 0.000 2.487 212 D HA -0.015 nan 4.640 nan 0.000 0.243 212 D C 0.085 176.360 176.300 -0.043 0.000 1.154 212 D CA -1.795 52.233 54.000 0.047 0.000 0.876 212 D CB 0.479 41.297 40.800 0.030 0.000 1.161 212 D HN -0.194 8.224 8.370 0.079 0.000 0.478 213 P HA -0.176 nan 4.420 nan 0.000 0.222 213 P C 0.985 178.190 177.300 -0.158 0.000 1.147 213 P CA 1.759 64.656 63.100 -0.339 0.000 0.790 213 P CB 0.206 31.689 31.700 -0.362 0.000 0.780 214 N N -0.511 118.147 118.700 -0.071 0.000 2.364 214 N HA -0.171 nan 4.740 nan 0.000 0.183 214 N C 0.862 176.362 175.510 -0.016 0.000 1.022 214 N CA 2.092 55.123 53.050 -0.032 0.000 0.883 214 N CB -0.219 38.261 38.487 -0.012 0.000 0.965 214 N HN -0.406 8.153 8.380 -0.053 -0.211 0.438 215 K N -3.150 117.242 120.400 -0.014 0.000 2.358 215 K HA 0.066 nan 4.320 nan 0.000 0.197 215 K C -1.442 175.175 176.600 0.030 0.000 1.025 215 K CA -0.181 56.115 56.287 0.015 0.000 1.104 215 K CB 1.091 33.609 32.500 0.030 0.000 0.855 215 K HN -0.278 7.769 8.250 -0.029 0.185 0.531 216 A N -2.184 120.634 122.820 -0.003 0.000 2.284 216 A HA 0.420 nan 4.320 nan 0.000 0.317 216 A C -0.749 176.878 177.584 0.072 0.000 1.120 216 A CA -1.833 50.230 52.037 0.044 0.000 0.900 216 A CB 1.498 20.479 19.000 -0.033 0.000 1.319 216 A HN -0.673 7.248 8.150 -0.058 0.195 0.494 217 S N -0.812 114.997 115.700 0.181 0.000 2.546 217 S HA -0.106 nan 4.470 nan 0.000 0.290 217 S C 1.704 176.409 174.600 0.176 0.000 1.290 217 S CA -0.027 58.317 58.200 0.240 0.000 1.069 217 S CB 0.554 64.034 63.200 0.467 0.000 0.846 217 S HN 0.044 8.505 8.310 0.251 0.000 0.495 218 S N 9.879 125.650 115.700 0.120 0.000 2.442 218 S HA -0.259 nan 4.470 nan 0.000 0.236 218 S C 1.555 176.208 174.600 0.089 0.000 1.007 218 S CA 3.247 61.488 58.200 0.068 0.000 0.965 218 S CB -0.292 62.931 63.200 0.039 0.000 0.773 218 S HN 0.479 8.860 8.310 0.118 0.000 0.504 219 L N 0.968 122.270 121.223 0.132 0.000 2.083 219 L HA -0.260 nan 4.340 nan 0.000 0.209 219 L C 0.846 177.897 176.870 0.301 0.000 1.083 219 L CA 2.581 57.472 54.840 0.085 0.000 0.752 219 L CB -0.156 41.809 42.059 -0.157 0.000 0.899 219 L HN -0.802 7.496 8.230 0.177 0.039 0.433 220 L N -4.556 116.899 121.223 0.386 0.000 2.079 220 L HA -0.375 nan 4.340 nan 0.000 0.210 220 L C 1.398 178.428 176.870 0.266 0.000 1.081 220 L CA 2.891 57.979 54.840 0.414 0.000 0.752 220 L CB -0.064 42.180 42.059 0.308 0.000 0.896 220 L HN -0.511 7.829 8.230 0.377 0.116 0.433 221 S N -3.312 112.458 115.700 0.117 0.000 2.559 221 S HA -0.063 nan 4.470 nan 0.000 0.212 221 S C 2.129 176.793 174.600 0.107 0.000 0.994 221 S CA 2.534 60.789 58.200 0.092 0.000 0.903 221 S CB 0.145 63.330 63.200 -0.025 0.000 0.861 221 S HN -0.858 7.501 8.310 0.081 0.000 0.601 222 S N 2.343 118.081 115.700 0.064 0.000 2.399 222 S HA -0.189 nan 4.470 nan 0.000 0.231 222 S C 0.806 175.439 174.600 0.054 0.000 1.022 222 S CA 2.632 60.859 58.200 0.046 0.000 0.983 222 S CB 0.466 63.672 63.200 0.011 0.000 0.803 222 S HN -0.540 7.795 8.310 0.043 0.000 0.480 223 G N -1.349 107.487 108.800 0.060 0.000 2.423 223 G HA2 -0.229 nan 3.960 nan 0.000 0.684 223 G HA3 -0.229 nan 3.960 nan 0.000 0.684 223 G C -2.404 172.394 174.900 -0.170 0.000 1.309 223 G CA -0.595 44.507 45.100 0.003 0.000 0.950 223 G HN -0.853 7.483 8.290 0.077 0.000 0.587 224 F N 0.602 120.195 119.950 -0.595 0.000 2.458 224 F HA 0.424 nan 4.527 nan 0.000 0.336 224 F C -1.924 173.644 175.800 -0.386 0.000 1.114 224 F CA -2.233 55.361 58.000 -0.677 0.000 0.987 224 F CB 3.451 41.628 39.000 -1.373 0.000 1.130 224 F HN 0.036 8.119 8.300 -0.362 0.000 0.458 225 S N 8.761 123.809 115.700 -1.087 0.000 2.423 225 S HA 0.352 nan 4.470 nan 0.000 0.317 225 S C -2.256 171.578 174.600 -1.276 0.000 1.065 225 S CA -2.653 55.030 58.200 -0.861 0.000 1.111 225 S CB 0.415 63.323 63.200 -0.487 0.000 0.968 225 S HN 0.318 8.038 8.310 -0.983 0.000 0.474 226 P HA 0.032 nan 4.420 nan 0.000 0.272 226 P C -1.976 174.730 177.300 -0.991 0.000 1.223 226 P CA -0.035 62.329 63.100 -1.226 0.000 0.784 226 P CB 0.685 31.867 31.700 -0.862 0.000 0.923 227 D N -0.572 119.084 120.400 -1.240 0.000 2.978 227 D HA 0.095 nan 4.640 nan 0.000 0.268 227 D C -1.412 174.545 176.300 -0.571 0.000 1.252 227 D CA -0.757 52.843 54.000 -0.668 0.000 0.771 227 D CB 0.306 40.871 40.800 -0.392 0.000 1.361 227 D HN -0.113 7.071 8.370 -1.977 0.000 0.558 228 F N 0.726 120.419 119.950 -0.429 0.000 2.450 228 F HA 0.335 nan 4.527 nan 0.000 0.332 228 F C -1.692 173.894 175.800 -0.357 0.000 1.093 228 F CA -2.315 55.253 58.000 -0.719 0.000 1.003 228 F CB 2.186 40.208 39.000 -1.630 0.000 1.151 228 F HN -0.600 7.272 8.300 -0.713 0.000 0.474 229 A N 1.827 124.691 122.820 0.073 0.000 2.330 229 A HA 0.793 nan 4.320 nan 0.000 0.327 229 A C -1.856 175.960 177.584 0.388 0.000 1.155 229 A CA -1.502 50.663 52.037 0.213 0.000 0.803 229 A CB 2.194 21.331 19.000 0.228 0.000 1.208 229 A HN 0.969 9.187 8.150 0.113 0.000 0.477 230 T N 4.971 119.717 114.554 0.321 0.000 2.841 230 T HA 0.476 nan 4.350 nan 0.000 0.285 230 T C -1.795 173.012 174.700 0.179 0.000 0.991 230 T CA -0.347 61.959 62.100 0.343 0.000 0.966 230 T CB 2.018 71.100 68.868 0.357 0.000 0.962 230 T HN 0.382 8.754 8.240 0.219 0.000 0.438 231 V N 7.249 127.243 119.914 0.134 0.000 2.370 231 V HA 0.785 nan 4.120 nan 0.000 0.283 231 V C -1.469 174.682 176.094 0.094 0.000 1.023 231 V CA -1.005 61.340 62.300 0.075 0.000 0.857 231 V CB 0.863 32.704 31.823 0.029 0.000 0.985 231 V HN 0.619 8.781 8.190 0.138 0.111 0.443 232 I N 8.620 129.262 120.570 0.119 0.000 2.404 232 I HA 0.672 nan 4.170 nan 0.000 0.293 232 I C -1.331 174.918 176.117 0.221 0.000 0.992 232 I CA -1.269 60.139 61.300 0.179 0.000 1.149 232 I CB 2.945 41.083 38.000 0.229 0.000 1.315 232 I HN 1.176 9.330 8.210 0.098 0.115 0.446 233 T N 3.270 117.899 114.554 0.126 0.000 2.940 233 T HA 0.861 nan 4.350 nan 0.000 0.288 233 T C -1.927 172.666 174.700 -0.178 0.000 1.033 233 T CA -2.767 59.349 62.100 0.027 0.000 1.033 233 T CB 2.272 71.156 68.868 0.027 0.000 1.079 233 T HN 0.836 9.137 8.240 0.101 0.000 0.496 234 M N 0.906 120.272 119.600 -0.391 0.000 2.421 234 M HA 0.297 nan 4.480 nan 0.000 0.287 234 M C -2.675 173.384 176.300 -0.403 0.000 1.183 234 M CA -0.803 54.124 55.300 -0.621 0.000 0.916 234 M CB 4.025 35.664 32.600 -1.602 0.000 1.701 234 M HN 0.038 8.161 8.290 -0.277 0.000 0.470 235 D N 4.982 125.203 120.400 -0.298 0.000 2.382 235 D HA 0.054 nan 4.640 nan 0.000 0.245 235 D C 1.266 177.450 176.300 -0.195 0.000 1.120 235 D CA 0.975 54.858 54.000 -0.195 0.000 0.890 235 D CB 0.761 41.478 40.800 -0.139 0.000 1.201 235 D HN 0.347 8.542 8.370 -0.291 0.000 0.433 236 R N 2.073 122.496 120.500 -0.129 0.000 2.148 236 R HA -0.175 nan 4.340 nan 0.000 0.227 236 R C 0.375 176.632 176.300 -0.072 0.000 1.103 236 R CA 2.179 58.226 56.100 -0.089 0.000 0.983 236 R CB -0.013 30.259 30.300 -0.048 0.000 0.874 236 R HN 0.330 8.534 8.270 -0.111 0.000 0.451 237 K N -3.971 116.386 120.400 -0.072 0.000 2.493 237 K HA 0.119 nan 4.320 nan 0.000 0.207 237 K C -0.898 175.668 176.600 -0.056 0.000 1.033 237 K CA -0.730 55.526 56.287 -0.052 0.000 1.161 237 K CB -0.807 31.668 32.500 -0.042 0.000 0.873 237 K HN -0.377 7.795 8.250 -0.081 0.030 0.491 238 A N 1.245 124.017 122.820 -0.081 0.000 2.462 238 A HA -0.050 nan 4.320 nan 0.000 0.243 238 A C 0.123 177.683 177.584 -0.041 0.000 1.076 238 A CA 0.378 52.370 52.037 -0.075 0.000 0.773 238 A CB 0.113 19.040 19.000 -0.121 0.000 1.010 238 A HN -0.591 7.417 8.150 -0.108 0.077 0.493 239 S N 0.810 116.495 115.700 -0.024 0.000 2.365 239 S HA -0.224 nan 4.470 nan 0.000 0.221 239 S C -0.163 174.441 174.600 0.007 0.000 1.037 239 S CA 2.331 60.527 58.200 -0.007 0.000 1.060 239 S CB -0.056 63.142 63.200 -0.002 0.000 0.974 239 S HN 0.074 8.368 8.310 -0.027 0.000 0.427 240 K N 1.616 122.026 120.400 0.017 0.000 2.213 240 K HA 0.054 nan 4.320 nan 0.000 0.270 240 K C -0.692 175.951 176.600 0.071 0.000 1.002 240 K CA -0.957 55.356 56.287 0.044 0.000 0.868 240 K CB 0.196 32.726 32.500 0.051 0.000 1.093 240 K HN -0.115 8.142 8.250 0.011 0.000 0.454 241 Q N 4.185 124.048 119.800 0.106 0.000 2.399 241 Q HA 0.143 nan 4.340 nan 0.000 0.307 241 Q C -1.223 175.009 176.000 0.387 0.000 0.933 241 Q CA -0.433 55.494 55.803 0.207 0.000 0.995 241 Q CB 0.710 29.548 28.738 0.167 0.000 1.191 241 Q HN 0.387 8.709 8.270 0.087 0.000 0.426 242 Q N -2.204 117.778 119.800 0.302 0.000 2.413 242 Q HA 0.605 nan 4.340 nan 0.000 0.276 242 Q C -1.103 175.059 176.000 0.270 0.000 1.099 242 Q CA -0.840 55.104 55.803 0.235 0.000 0.814 242 Q CB 3.716 32.524 28.738 0.117 0.000 1.379 242 Q HN -0.423 7.886 8.270 0.219 0.093 0.436 243 T N 5.291 119.970 114.554 0.208 0.000 2.993 243 T HA 0.299 nan 4.350 nan 0.000 0.312 243 T C -1.797 172.974 174.700 0.118 0.000 1.115 243 T CA -0.546 61.685 62.100 0.217 0.000 1.027 243 T CB 3.048 72.155 68.868 0.399 0.000 1.116 243 T HN 0.700 8.916 8.240 0.108 0.089 0.464 244 N N 4.955 123.722 118.700 0.111 0.000 2.443 244 N HA 0.819 nan 4.740 nan 0.000 0.295 244 N C -1.260 174.314 175.510 0.106 0.000 1.076 244 N CA -0.786 52.319 53.050 0.091 0.000 0.919 244 N CB 2.041 40.571 38.487 0.071 0.000 1.176 244 N HN -0.038 8.638 8.380 0.118 -0.225 0.487 245 I N 2.692 123.336 120.570 0.123 0.000 2.607 245 I HA 0.157 nan 4.170 nan 0.000 0.290 245 I C -2.578 173.648 176.117 0.182 0.000 1.129 245 I CA -1.610 59.775 61.300 0.142 0.000 1.042 245 I CB 3.878 41.957 38.000 0.131 0.000 1.242 245 I HN 0.538 8.829 8.210 0.134 0.000 0.421 246 D N 8.378 128.871 120.400 0.155 0.000 2.163 246 D HA 0.663 nan 4.640 nan 0.000 0.248 246 D C -1.792 174.634 176.300 0.209 0.000 1.035 246 D CA -0.435 53.660 54.000 0.159 0.000 0.872 246 D CB 2.590 43.453 40.800 0.105 0.000 1.183 246 D HN 0.344 8.689 8.370 0.130 0.103 0.445 247 V N 2.730 122.801 119.914 0.262 0.000 2.483 247 V HA 0.690 nan 4.120 nan 0.000 0.297 247 V C -1.265 175.015 176.094 0.309 0.000 1.027 247 V CA -0.984 61.506 62.300 0.317 0.000 0.855 247 V CB 2.337 34.418 31.823 0.429 0.000 0.995 247 V HN 0.765 9.099 8.190 0.241 0.000 0.424 248 I N 6.040 126.794 120.570 0.307 0.000 2.465 248 I HA 0.571 nan 4.170 nan 0.000 0.291 248 I C -1.768 174.598 176.117 0.415 0.000 1.014 248 I CA -1.657 59.824 61.300 0.301 0.000 1.093 248 I CB 2.883 40.995 38.000 0.186 0.000 1.267 248 I HN 0.786 9.163 8.210 0.278 0.000 0.431 249 Y N 6.814 127.196 120.300 0.137 0.000 2.377 249 Y HA 0.504 nan 4.550 nan 0.000 0.339 249 Y C -1.303 174.683 175.900 0.143 0.000 1.011 249 Y CA -1.996 56.203 58.100 0.164 0.000 1.093 249 Y CB 2.364 40.910 38.460 0.144 0.000 1.201 249 Y HN 0.966 9.410 8.280 0.447 0.104 0.455 250 E N 1.415 121.779 120.200 0.273 0.000 2.392 250 E HA 0.780 nan 4.350 nan 0.000 0.269 250 E C -2.100 174.614 176.600 0.190 0.000 0.924 250 E CA -1.933 54.582 56.400 0.191 0.000 0.784 250 E CB 5.133 34.910 29.700 0.128 0.000 1.292 250 E HN 0.682 9.093 8.360 0.256 0.102 0.447 251 R N 1.272 121.836 120.500 0.107 0.000 2.510 251 R HA 0.515 nan 4.340 nan 0.000 0.294 251 R C -2.174 174.100 176.300 -0.043 0.000 1.056 251 R CA -0.554 55.555 56.100 0.015 0.000 0.918 251 R CB 2.975 33.310 30.300 0.058 0.000 1.187 251 R HN 0.305 8.629 8.270 0.091 0.000 0.437 252 V N 7.660 127.506 119.914 -0.112 0.000 2.439 252 V HA 0.580 nan 4.120 nan 0.000 0.282 252 V C -1.295 174.695 176.094 -0.173 0.000 1.039 252 V CA -0.903 61.338 62.300 -0.098 0.000 0.913 252 V CB 1.137 32.900 31.823 -0.100 0.000 0.983 252 V HN 0.784 8.875 8.190 -0.164 0.000 0.460 253 R N 5.681 126.133 120.500 -0.080 0.000 2.494 253 R HA 0.601 nan 4.340 nan 0.000 0.305 253 R C -1.258 175.000 176.300 -0.070 0.000 0.959 253 R CA -1.386 54.652 56.100 -0.103 0.000 0.864 253 R CB 2.941 33.253 30.300 0.019 0.000 1.159 253 R HN 0.924 9.094 8.270 0.027 0.117 0.446 254 D N 3.432 123.551 120.400 -0.468 0.000 2.432 254 D HA 0.433 nan 4.640 nan 0.000 0.258 254 D C -1.419 174.865 176.300 -0.026 0.000 1.146 254 D CA -0.188 53.563 54.000 -0.415 0.000 1.015 254 D CB 1.932 42.254 40.800 -0.797 0.000 1.107 254 D HN 0.206 8.051 8.370 -0.876 0.000 0.529 255 D N -0.733 119.741 120.400 0.122 0.000 2.462 255 D HA 0.363 nan 4.640 nan 0.000 0.245 255 D C -2.032 174.579 176.300 0.518 0.000 1.122 255 D CA -1.320 52.882 54.000 0.337 0.000 0.864 255 D CB 1.905 42.761 40.800 0.095 0.000 1.098 255 D HN -0.103 8.295 8.370 0.047 0.000 0.541 256 Y N 7.245 127.858 120.300 0.522 0.000 2.353 256 Y HA 0.350 nan 4.550 nan 0.000 0.340 256 Y C -2.209 173.939 175.900 0.414 0.000 0.972 256 Y CA -1.160 57.220 58.100 0.466 0.000 1.157 256 Y CB 1.974 40.715 38.460 0.469 0.000 1.157 256 Y HN 0.851 9.576 8.280 0.742 0.000 0.495 257 Q N 6.235 126.017 119.800 -0.030 0.000 2.312 257 Q HA 0.667 nan 4.340 nan 0.000 0.263 257 Q C -1.879 174.058 176.000 -0.104 0.000 0.995 257 Q CA -1.602 54.246 55.803 0.075 0.000 0.853 257 Q CB 3.668 32.513 28.738 0.178 0.000 1.300 257 Q HN 1.083 9.158 8.270 -0.147 0.107 0.448 258 L N 2.452 123.712 121.223 0.061 0.000 2.346 258 L HA 0.712 nan 4.340 nan 0.000 0.276 258 L C -1.901 175.097 176.870 0.214 0.000 1.006 258 L CA -0.892 53.942 54.840 -0.010 0.000 0.817 258 L CB 2.145 44.075 42.059 -0.214 0.000 1.272 258 L HN 0.603 8.955 8.230 0.204 0.000 0.421 259 H N -1.933 117.325 119.070 0.314 0.000 2.856 259 H HA 0.485 nan 4.556 nan 0.000 0.355 259 H C -2.119 173.432 175.328 0.372 0.000 1.079 259 H CA -2.003 54.244 56.048 0.331 0.000 1.240 259 H CB 2.994 32.865 29.762 0.183 0.000 1.701 259 H HN 0.492 8.706 8.280 -0.110 0.000 0.527 260 W N 5.822 127.210 121.300 0.145 0.000 2.287 260 W HA 0.001 nan 4.660 nan 0.000 0.313 260 W C -0.453 176.017 176.519 -0.080 0.000 1.267 260 W CA -0.468 56.703 57.345 -0.289 0.000 1.201 260 W CB 1.080 30.111 29.460 -0.714 0.000 1.196 260 W HN -0.039 8.455 8.180 0.523 0.000 0.536 261 T N 3.293 117.495 114.554 -0.586 0.000 3.243 261 T HA 0.185 nan 4.350 nan 0.000 0.264 261 T C -0.209 173.997 174.700 -0.824 0.000 1.000 261 T CA -0.935 60.874 62.100 -0.485 0.000 0.901 261 T CB -0.172 68.517 68.868 -0.299 0.000 1.083 261 T HN 0.466 8.199 8.240 -0.845 0.000 0.559 262 S N -0.550 114.236 115.700 -1.523 0.000 3.473 262 S HA -0.297 nan 4.470 nan 0.000 0.339 262 S C -0.359 173.722 174.600 -0.864 0.000 1.148 262 S CA 1.621 59.175 58.200 -1.076 0.000 0.969 262 S CB -0.963 62.097 63.200 -0.232 0.000 0.936 262 S HN 0.233 7.141 8.310 -2.169 0.100 0.530 263 T N -8.826 104.927 114.554 -1.335 0.000 3.491 263 T HA 0.133 nan 4.350 nan 0.000 0.284 263 T C -1.058 173.141 174.700 -0.835 0.000 0.905 263 T CA 0.402 62.068 62.100 -0.725 0.000 1.017 263 T CB 1.842 70.454 68.868 -0.427 0.000 1.202 263 T HN 0.154 7.146 8.240 -2.002 0.046 0.518 264 N N -0.792 117.265 118.700 -1.071 0.000 2.927 264 N HA 0.382 nan 4.740 nan 0.000 0.248 264 N C -2.257 173.002 175.510 -0.418 0.000 1.443 264 N CA -0.631 52.115 53.050 -0.506 0.000 0.870 264 N CB 2.345 40.795 38.487 -0.061 0.000 1.444 264 N HN -0.742 6.938 8.380 -1.166 0.000 0.519 265 W N -1.415 119.997 121.300 0.187 0.000 2.316 265 W HA 0.110 nan 4.660 nan 0.000 0.321 265 W C -0.471 176.043 176.519 -0.008 0.000 1.203 265 W CA -0.479 56.962 57.345 0.160 0.000 1.214 265 W CB 1.444 31.002 29.460 0.163 0.000 1.169 265 W HN 0.708 9.068 8.180 0.487 0.111 0.561 266 K N 2.532 122.950 120.400 0.031 0.000 2.463 266 K HA 0.446 nan 4.320 nan 0.000 0.255 266 K C -0.767 175.620 176.600 -0.355 0.000 0.942 266 K CA -1.137 55.003 56.287 -0.245 0.000 0.814 266 K CB 3.262 35.509 32.500 -0.421 0.000 1.122 266 K HN 0.671 8.941 8.250 0.034 0.000 0.425 267 G N 3.456 112.126 108.800 -0.217 0.000 2.412 267 G HA2 0.626 nan 3.960 nan 0.000 0.318 267 G HA3 0.626 nan 3.960 nan 0.000 0.318 267 G C -2.366 172.448 174.900 -0.143 0.000 1.146 267 G CA -1.368 43.571 45.100 -0.269 0.000 0.882 267 G HN 0.621 8.717 8.290 -0.163 0.096 0.501 268 T N 1.425 115.885 114.554 -0.156 0.000 3.097 268 T HA 0.247 nan 4.350 nan 0.000 0.332 268 T C -2.781 172.014 174.700 0.159 0.000 1.269 268 T CA -0.018 62.211 62.100 0.215 0.000 1.076 268 T CB 2.436 71.499 68.868 0.324 0.000 1.209 268 T HN 0.196 8.120 8.240 -0.527 0.000 0.474 269 N N 5.209 124.103 118.700 0.324 0.000 2.399 269 N HA 0.645 nan 4.740 nan 0.000 0.284 269 N C -0.749 174.913 175.510 0.253 0.000 1.025 269 N CA -0.905 52.373 53.050 0.381 0.000 0.885 269 N CB 3.203 42.033 38.487 0.572 0.000 1.339 269 N HN 0.073 8.684 8.380 0.385 0.000 0.487 270 T N 3.965 118.627 114.554 0.180 0.000 2.749 270 T HA 0.402 nan 4.350 nan 0.000 0.287 270 T C 0.127 174.829 174.700 0.003 0.000 0.970 270 T CA -1.456 60.678 62.100 0.057 0.000 0.980 270 T CB 1.024 69.883 68.868 -0.015 0.000 0.924 270 T HN 0.407 8.772 8.240 0.208 0.000 0.456 271 K N 4.573 124.970 120.400 -0.006 0.000 2.380 271 K HA -0.224 nan 4.320 nan 0.000 0.267 271 K C -0.120 176.398 176.600 -0.137 0.000 0.990 271 K CA 1.322 57.578 56.287 -0.052 0.000 0.946 271 K CB 0.327 32.818 32.500 -0.015 0.000 0.937 271 K HN 0.464 8.723 8.250 0.014 0.000 0.491 272 D N 0.148 120.450 120.400 -0.163 0.000 2.745 272 D HA -0.345 nan 4.640 nan 0.000 0.225 272 D C -0.335 175.820 176.300 -0.242 0.000 1.212 272 D CA 1.281 55.177 54.000 -0.173 0.000 0.632 272 D CB -1.549 39.181 40.800 -0.117 0.000 0.994 272 D HN 0.084 8.537 8.370 -0.163 -0.180 0.407 273 K N -1.521 118.652 120.400 -0.378 0.000 2.025 273 K HA -0.086 nan 4.320 nan 0.000 0.207 273 K C 0.121 176.262 176.600 -0.765 0.000 1.049 273 K CA 1.735 57.563 56.287 -0.764 0.000 0.933 273 K CB 0.867 32.519 32.500 -1.414 0.000 0.714 273 K HN -0.137 7.913 8.250 -0.333 0.000 0.438 274 W N -3.524 117.682 121.300 -0.157 0.000 2.882 274 W HA 0.229 nan 4.660 nan 0.000 0.345 274 W C -1.499 174.949 176.519 -0.119 0.000 1.125 274 W CA -0.913 56.354 57.345 -0.131 0.000 1.167 274 W CB 2.890 32.260 29.460 -0.149 0.000 1.431 274 W HN -0.021 8.078 8.180 0.045 0.107 0.543 275 T N 2.406 117.056 114.554 0.161 0.000 2.879 275 T HA 0.385 nan 4.350 nan 0.000 0.290 275 T C -1.683 173.059 174.700 0.070 0.000 0.993 275 T CA -0.529 61.615 62.100 0.074 0.000 0.975 275 T CB 2.599 71.489 68.868 0.038 0.000 0.981 275 T HN 0.170 8.523 8.240 0.190 0.000 0.439 276 D N 6.843 127.275 120.400 0.052 0.000 2.414 276 D HA 0.319 nan 4.640 nan 0.000 0.232 276 D C -1.410 174.929 176.300 0.064 0.000 1.070 276 D CA -0.591 53.436 54.000 0.045 0.000 0.839 276 D CB 1.870 42.688 40.800 0.030 0.000 1.079 276 D HN 0.646 8.934 8.370 0.045 0.108 0.521 277 R N 3.162 123.696 120.500 0.058 0.000 2.393 277 R HA 0.510 nan 4.340 nan 0.000 0.310 277 R C -1.057 175.281 176.300 0.063 0.000 0.968 277 R CA -0.913 55.231 56.100 0.073 0.000 0.867 277 R CB 1.742 32.078 30.300 0.059 0.000 1.124 277 R HN 0.347 8.644 8.270 0.044 0.000 0.450 278 S N 5.251 121.006 115.700 0.092 0.000 2.733 278 S HA 0.258 nan 4.470 nan 0.000 0.307 278 S C -2.026 172.622 174.600 0.080 0.000 1.127 278 S CA -1.136 57.094 58.200 0.051 0.000 1.097 278 S CB 1.161 64.374 63.200 0.023 0.000 1.003 278 S HN 0.546 8.940 8.310 0.140 0.000 0.477 279 S N 5.225 120.953 115.700 0.046 0.000 2.578 279 S HA 0.631 nan 4.470 nan 0.000 0.301 279 S C -1.905 172.698 174.600 0.005 0.000 1.091 279 S CA -1.787 56.448 58.200 0.058 0.000 1.032 279 S CB 1.366 64.597 63.200 0.051 0.000 1.064 279 S HN 0.495 8.817 8.310 0.020 0.000 0.508 280 E N 3.443 123.649 120.200 0.011 0.000 2.352 280 E HA 0.208 nan 4.350 nan 0.000 0.280 280 E C -2.820 173.696 176.600 -0.141 0.000 0.930 280 E CA -0.382 55.949 56.400 -0.115 0.000 0.765 280 E CB 4.165 33.749 29.700 -0.194 0.000 1.219 280 E HN 0.237 8.644 8.360 0.078 0.000 0.434 281 R N 4.697 125.052 120.500 -0.243 0.000 2.460 281 R HA 0.673 nan 4.340 nan 0.000 0.303 281 R C -1.172 174.927 176.300 -0.334 0.000 0.968 281 R CA -0.588 55.418 56.100 -0.158 0.000 0.889 281 R CB 1.557 31.815 30.300 -0.069 0.000 1.123 281 R HN 0.302 8.417 8.270 -0.259 0.000 0.455 282 Y N 3.881 124.185 120.300 0.006 0.000 2.536 282 Y HA 0.362 nan 4.550 nan 0.000 0.347 282 Y C -1.643 174.239 175.900 -0.030 0.000 1.000 282 Y CA -0.828 57.262 58.100 -0.017 0.000 1.051 282 Y CB 4.383 42.828 38.460 -0.027 0.000 1.259 282 Y HN 0.693 9.086 8.280 0.187 0.000 0.468 283 K N 0.639 121.109 120.400 0.116 0.000 2.274 283 K HA 0.782 nan 4.320 nan 0.000 0.262 283 K C -2.009 174.569 176.600 -0.037 0.000 0.961 283 K CA -1.847 54.461 56.287 0.035 0.000 0.833 283 K CB 2.260 34.769 32.500 0.015 0.000 1.102 283 K HN 0.703 8.922 8.250 0.127 0.107 0.436 284 I N 5.371 125.889 120.570 -0.085 0.000 2.312 284 I HA 0.412 nan 4.170 nan 0.000 0.290 284 I C -2.002 173.957 176.117 -0.263 0.000 1.008 284 I CA -0.547 60.608 61.300 -0.242 0.000 1.226 284 I CB 1.310 39.075 38.000 -0.392 0.000 1.371 284 I HN 0.961 9.041 8.210 -0.031 0.112 0.468 285 D N 7.526 127.759 120.400 -0.278 0.000 2.392 285 D HA 0.236 nan 4.640 nan 0.000 0.228 285 D C 0.125 176.244 176.300 -0.301 0.000 1.074 285 D CA -1.755 52.126 54.000 -0.199 0.000 0.838 285 D CB 1.296 42.001 40.800 -0.157 0.000 1.067 285 D HN 0.218 8.423 8.370 -0.276 0.000 0.511 286 W N 6.145 127.427 121.300 -0.031 0.000 2.770 286 W HA -0.152 nan 4.660 nan 0.000 0.256 286 W C 1.020 177.474 176.519 -0.108 0.000 1.291 286 W CA 1.714 59.042 57.345 -0.029 0.000 1.396 286 W CB 0.469 29.972 29.460 0.071 0.000 1.114 286 W HN 0.551 8.879 8.180 0.247 0.000 0.637 287 E N -0.677 119.578 120.200 0.092 0.000 2.042 287 E HA -0.160 nan 4.350 nan 0.000 0.189 287 E C 1.327 177.890 176.600 -0.062 0.000 0.974 287 E CA 2.163 58.580 56.400 0.028 0.000 0.806 287 E CB 0.064 29.783 29.700 0.032 0.000 0.769 287 E HN -0.365 8.213 8.360 0.099 -0.158 0.451 288 K N -3.695 116.634 120.400 -0.120 0.000 2.365 288 K HA -0.022 nan 4.320 nan 0.000 0.197 288 K C -0.812 175.611 176.600 -0.295 0.000 1.042 288 K CA 0.286 56.479 56.287 -0.157 0.000 0.987 288 K CB 0.806 33.230 32.500 -0.128 0.000 0.779 288 K HN -0.499 8.024 8.250 -0.107 -0.338 0.484 289 E N -4.472 115.400 120.200 -0.546 0.000 2.340 289 E HA -0.432 nan 4.350 nan 0.000 0.240 289 E C -1.794 174.161 176.600 -1.075 0.000 1.154 289 E CA 0.770 56.458 56.400 -1.187 0.000 0.717 289 E CB -2.015 27.275 29.700 -0.683 0.000 1.250 289 E HN -0.377 7.664 8.360 -0.455 0.046 0.386 290 E N -7.419 112.320 120.200 -0.769 0.000 2.393 290 E HA 0.438 nan 4.350 nan 0.000 0.273 290 E C -2.618 173.781 176.600 -0.334 0.000 0.918 290 E CA -2.786 53.421 56.400 -0.323 0.000 0.773 290 E CB 3.883 33.507 29.700 -0.126 0.000 1.275 290 E HN -0.542 7.389 8.360 -0.714 0.000 0.451 291 M N 1.571 120.891 119.600 -0.467 0.000 2.327 291 M HA 0.606 nan 4.480 nan 0.000 0.298 291 M C -1.298 174.928 176.300 -0.124 0.000 1.065 291 M CA -0.577 54.461 55.300 -0.438 0.000 0.916 291 M CB 2.811 34.850 32.600 -0.935 0.000 1.630 291 M HN -0.140 7.884 8.290 -0.442 0.000 0.442 292 T N 1.706 116.262 114.554 0.004 0.000 2.888 292 T HA 0.634 nan 4.350 nan 0.000 0.288 292 T C -2.347 172.460 174.700 0.178 0.000 1.063 292 T CA -2.072 60.086 62.100 0.096 0.000 1.010 292 T CB 2.875 71.766 68.868 0.038 0.000 1.214 292 T HN 0.876 9.106 8.240 -0.018 0.000 0.533 293 N N 0.000 118.759 118.700 0.099 0.000 1.763 293 N HA 0.000 nan 4.740 nan 0.000 0.220 293 N CA 0.000 53.008 53.050 -0.069 0.000 0.885 293 N CB 0.000 38.337 38.487 -0.250 0.000 1.341 293 N HN 0.000 8.431 8.380 0.085 0.000 0.667