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 3m4e_1_G DATA FIRST_RESID 1 DATA SEQUENCE ADSDINIKTG TTDIGSNTTV KTGDLVTYDK ENGMHKKVFY SFIDDKNHNK DATA SEQUENCE KLLVIRTKGT IAGQYRVYSE EGANKSGLAW PSAFKVQLQL PDNEVAQISD DATA SEQUENCE YYPRNSIDTK EYNSTLTYGF NGNVTGDDTG KIGGLIGANV SIGHTLKYVQ DATA SEQUENCE PDFKTILESP TDKKVGWKVI FNNMVNQNWG PYDRDSWNPV YGNQLFMKTR DATA SEQUENCE NGSMKAADNF LDPNKASSLL SSGFSPDFAT VITMDRKASK QQTNIDVIYE DATA SEQUENCE RVRDDYQLHW TSTNWKGTNT KDKWTDRSSE RYKIDWEKEE MTN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2 D N 1.250 121.651 120.400 0.002 0.000 2.149 2 D HA -0.165 4.476 4.640 0.001 0.000 0.198 2 D C 2.228 178.530 176.300 0.003 0.000 0.990 2 D CA 2.132 56.134 54.000 0.003 0.000 0.839 2 D CB -0.109 40.691 40.800 0.000 0.000 0.948 2 D HN 0.751 nan 8.370 nan 0.000 0.460 3 S N 0.568 116.270 115.700 0.003 0.000 2.442 3 S HA -0.135 4.336 4.470 0.001 0.000 0.236 3 S C 1.394 175.996 174.600 0.004 0.000 1.007 3 S CA 0.829 59.031 58.200 0.003 0.000 0.965 3 S CB -0.031 63.170 63.200 0.002 0.000 0.773 3 S HN 0.106 nan 8.310 nan 0.000 0.504 4 D N 2.038 122.441 120.400 0.005 0.000 2.312 4 D HA 0.061 4.701 4.640 0.001 0.000 0.211 4 D C 1.380 177.684 176.300 0.006 0.000 0.964 4 D CA 0.990 54.994 54.000 0.007 0.000 0.877 4 D CB -0.045 40.760 40.800 0.008 0.000 0.924 4 D HN 0.738 nan 8.370 nan 0.000 0.515 5 I N -2.344 118.230 120.570 0.006 0.000 3.654 5 I HA 0.244 4.414 4.170 0.001 0.000 0.337 5 I C -0.833 175.287 176.117 0.005 0.000 1.568 5 I CA -0.544 60.760 61.300 0.006 0.000 1.115 5 I CB -0.446 37.558 38.000 0.007 0.000 1.300 5 I HN -0.312 nan 8.210 nan 0.000 0.471 6 N N 1.582 120.285 118.700 0.005 0.000 2.721 6 N HA -0.174 4.566 4.740 0.001 0.000 0.249 6 N C -0.705 174.808 175.510 0.004 0.000 1.072 6 N CA 0.875 53.928 53.050 0.004 0.000 0.710 6 N CB -1.341 37.148 38.487 0.004 0.000 0.993 6 N HN 0.604 nan 8.380 nan 0.000 0.547 7 I N 0.125 120.698 120.570 0.004 0.000 2.465 7 I HA 0.196 4.367 4.170 0.001 0.000 0.291 7 I C 0.369 176.487 176.117 0.003 0.000 1.014 7 I CA -0.961 60.341 61.300 0.004 0.000 1.093 7 I CB 1.590 39.593 38.000 0.005 0.000 1.267 7 I HN -0.027 nan 8.210 nan 0.000 0.431 8 K N 3.817 124.219 120.400 0.002 0.000 2.530 8 K HA 0.036 4.356 4.320 0.001 0.000 0.280 8 K C -0.061 176.539 176.600 -0.000 0.000 1.004 8 K CA 0.247 56.534 56.287 0.001 0.000 1.071 8 K CB 0.017 32.518 32.500 0.001 0.000 0.876 8 K HN 0.521 nan 8.250 nan 0.000 0.487 9 T N 1.994 116.547 114.554 -0.002 0.000 2.908 9 T HA 0.094 4.444 4.350 0.001 0.000 0.301 9 T C 1.378 176.075 174.700 -0.005 0.000 1.019 9 T CA 1.121 63.219 62.100 -0.004 0.000 1.152 9 T CB 0.470 69.335 68.868 -0.005 0.000 0.966 9 T HN 0.869 nan 8.240 nan 0.000 0.540 10 G N 3.161 111.957 108.800 -0.007 0.000 2.179 10 G HA2 -0.337 3.624 3.960 0.001 0.000 0.260 10 G HA3 -0.337 3.624 3.960 0.001 0.000 0.260 10 G C 1.142 176.038 174.900 -0.006 0.000 0.977 10 G CA 0.510 45.604 45.100 -0.010 0.000 0.641 10 G HN 0.743 nan 8.290 nan 0.000 0.533 11 T N 0.392 114.945 114.554 -0.002 0.000 2.849 11 T HA -0.034 4.317 4.350 0.001 0.000 0.270 11 T C 2.236 176.938 174.700 0.003 0.000 1.066 11 T CA 2.072 64.174 62.100 0.002 0.000 1.130 11 T CB -0.191 68.679 68.868 0.004 0.000 0.864 11 T HN 0.442 nan 8.240 nan 0.000 0.481 12 T N 1.106 115.661 114.554 0.001 0.000 3.044 12 T HA 0.074 4.424 4.350 0.001 0.000 0.250 12 T C 0.404 175.098 174.700 -0.009 0.000 1.081 12 T CA -0.112 61.990 62.100 0.003 0.000 1.040 12 T CB 0.047 68.918 68.868 0.006 0.000 0.962 12 T HN 0.303 nan 8.240 nan 0.000 0.506 13 D N 1.322 121.710 120.400 -0.019 0.000 2.382 13 D HA 0.217 4.858 4.640 0.001 0.000 0.240 13 D C 0.203 176.470 176.300 -0.054 0.000 1.146 13 D CA 0.038 54.015 54.000 -0.039 0.000 0.897 13 D CB 0.858 41.637 40.800 -0.035 0.000 1.197 13 D HN 0.260 nan 8.370 nan 0.000 0.432 14 I N -0.239 120.273 120.570 -0.097 0.000 2.577 14 I HA 0.397 4.567 4.170 0.001 0.000 0.300 14 I C 1.528 177.603 176.117 -0.071 0.000 0.990 14 I CA -0.152 61.068 61.300 -0.134 0.000 1.283 14 I CB 1.518 39.340 38.000 -0.297 0.000 1.411 14 I HN 0.622 nan 8.210 nan 0.000 0.515 15 G N 3.020 111.796 108.800 -0.040 0.000 2.253 15 G HA2 -0.234 3.726 3.960 0.001 0.000 0.209 15 G HA3 -0.234 3.726 3.960 0.001 0.000 0.209 15 G C 0.280 175.185 174.900 0.007 0.000 0.997 15 G CA 0.003 45.099 45.100 -0.007 0.000 0.640 15 G HN 0.796 nan 8.290 nan 0.000 0.496 16 S N 0.281 115.983 115.700 0.003 0.000 2.572 16 S HA 0.386 4.856 4.470 0.001 0.000 0.279 16 S C 0.838 175.448 174.600 0.017 0.000 1.341 16 S CA 0.966 59.172 58.200 0.009 0.000 1.043 16 S CB 1.080 64.283 63.200 0.006 0.000 0.887 16 S HN 1.429 nan 8.310 nan 0.000 0.516 17 N N 0.648 119.358 118.700 0.017 0.000 2.740 17 N HA -0.167 4.574 4.740 0.001 0.000 0.248 17 N C -1.200 174.326 175.510 0.026 0.000 1.062 17 N CA 1.000 54.061 53.050 0.020 0.000 0.704 17 N CB -1.231 37.268 38.487 0.019 0.000 0.968 17 N HN 0.839 nan 8.380 nan 0.000 0.547 18 T N 0.580 115.152 114.554 0.029 0.000 2.921 18 T HA 0.221 4.571 4.350 0.001 0.000 0.297 18 T C -0.336 174.388 174.700 0.040 0.000 1.013 18 T CA -0.381 61.742 62.100 0.039 0.000 0.990 18 T CB 1.824 70.721 68.868 0.048 0.000 1.023 18 T HN 0.006 nan 8.240 nan 0.000 0.447 19 T N 3.043 117.622 114.554 0.042 0.000 2.737 19 T HA 0.373 4.723 4.350 0.001 0.000 0.296 19 T C 0.366 175.100 174.700 0.057 0.000 0.922 19 T CA -0.335 61.790 62.100 0.041 0.000 1.079 19 T CB 0.224 69.112 68.868 0.033 0.000 0.892 19 T HN 0.348 nan 8.240 nan 0.000 0.514 20 V N 5.554 125.502 119.914 0.057 0.000 2.465 20 V HA 0.337 4.457 4.120 0.001 0.000 0.279 20 V C 0.336 176.474 176.094 0.073 0.000 1.045 20 V CA -0.772 61.574 62.300 0.077 0.000 0.938 20 V CB 1.179 33.039 31.823 0.063 0.000 0.986 20 V HN 0.622 nan 8.190 nan 0.000 0.467 21 K N 3.736 124.210 120.400 0.123 0.000 2.240 21 K HA 0.526 4.847 4.320 0.001 0.000 0.271 21 K C 0.060 176.716 176.600 0.093 0.000 1.018 21 K CA -0.220 56.136 56.287 0.116 0.000 0.874 21 K CB 1.789 34.374 32.500 0.141 0.000 1.098 21 K HN 0.944 nan 8.250 nan 0.000 0.458 22 T N -1.166 113.323 114.554 -0.107 0.000 2.930 22 T HA 0.868 5.219 4.350 0.001 0.000 0.290 22 T C 0.195 174.440 174.700 -0.757 0.000 1.052 22 T CA -0.960 60.853 62.100 -0.477 0.000 1.017 22 T CB 2.273 70.897 68.868 -0.407 0.000 1.137 22 T HN 0.509 nan 8.240 nan 0.000 0.511 23 G N -0.105 107.770 108.800 -1.541 0.000 2.677 23 G HA2 0.544 4.504 3.960 0.001 0.000 0.291 23 G HA3 0.544 4.504 3.960 0.001 0.000 0.291 23 G C -2.279 172.085 174.900 -0.893 0.000 1.435 23 G CA -0.766 43.598 45.100 -1.227 0.000 0.826 23 G HN 0.884 nan 8.290 nan 0.000 0.491 24 D N -0.348 119.897 120.400 -0.258 0.000 2.649 24 D HA 0.612 5.252 4.640 0.001 0.000 0.249 24 D C -0.747 175.608 176.300 0.091 0.000 1.112 24 D CA -0.464 53.526 54.000 -0.017 0.000 0.850 24 D CB 1.526 42.373 40.800 0.079 0.000 1.399 24 D HN 0.139 nan 8.370 nan 0.000 0.503 25 L N 4.057 125.361 121.223 0.135 0.000 2.372 25 L HA 0.512 4.852 4.340 0.001 0.000 0.274 25 L C -0.876 176.058 176.870 0.108 0.000 0.988 25 L CA -0.966 53.972 54.840 0.163 0.000 0.833 25 L CB 1.353 43.585 42.059 0.288 0.000 1.236 25 L HN 0.302 nan 8.230 nan 0.000 0.410 26 V N 2.475 122.428 119.914 0.066 0.000 2.459 26 V HA 0.703 4.823 4.120 0.001 0.000 0.295 26 V C 0.046 176.141 176.094 0.002 0.000 1.029 26 V CA -0.356 61.941 62.300 -0.004 0.000 0.874 26 V CB 2.130 33.968 31.823 0.026 0.000 0.985 26 V HN 0.823 nan 8.190 nan 0.000 0.438 27 T N 4.480 119.002 114.554 -0.053 0.000 2.949 27 T HA 0.379 4.730 4.350 0.001 0.000 0.300 27 T C -1.166 173.538 174.700 0.008 0.000 0.988 27 T CA -0.319 61.766 62.100 -0.025 0.000 0.993 27 T CB 0.816 69.642 68.868 -0.070 0.000 0.984 27 T HN 0.570 nan 8.240 nan 0.000 0.442 28 Y N 3.340 123.622 120.300 -0.030 0.000 2.353 28 Y HA 0.401 4.951 4.550 0.001 0.000 0.340 28 Y C -0.179 175.719 175.900 -0.002 0.000 0.972 28 Y CA -0.742 57.366 58.100 0.013 0.000 1.157 28 Y CB 0.692 39.198 38.460 0.076 0.000 1.157 28 Y HN 0.475 nan 8.280 nan 0.000 0.495 29 D N 6.694 126.716 120.400 -0.630 0.000 2.456 29 D HA 0.087 4.727 4.640 0.001 0.000 0.219 29 D C 0.684 176.485 176.300 -0.831 0.000 1.126 29 D CA -0.069 53.619 54.000 -0.520 0.000 0.890 29 D CB 1.196 41.835 40.800 -0.269 0.000 1.025 29 D HN 0.791 nan 8.370 nan 0.000 0.511 30 K N 3.072 123.024 120.400 -0.746 0.000 2.002 30 K HA -0.183 4.137 4.320 0.001 0.000 0.209 30 K C 1.561 178.042 176.600 -0.198 0.000 1.048 30 K CA 1.123 57.129 56.287 -0.470 0.000 0.930 30 K CB 0.121 32.569 32.500 -0.087 0.000 0.714 30 K HN 0.459 nan 8.250 nan 0.000 0.438 31 E N 0.079 120.191 120.200 -0.146 0.000 2.118 31 E HA -0.195 4.156 4.350 0.001 0.000 0.195 31 E C 0.947 177.500 176.600 -0.079 0.000 0.992 31 E CA 1.189 57.538 56.400 -0.085 0.000 0.804 31 E CB 0.098 29.756 29.700 -0.070 0.000 0.741 31 E HN 0.348 nan 8.360 nan 0.000 0.458 32 N N -0.379 118.261 118.700 -0.100 0.000 2.280 32 N HA 0.045 4.785 4.740 0.001 0.000 0.192 32 N C 0.288 175.788 175.510 -0.017 0.000 1.109 32 N CA 0.797 53.818 53.050 -0.049 0.000 0.855 32 N CB 1.056 39.526 38.487 -0.028 0.000 0.974 32 N HN 0.234 nan 8.380 nan 0.000 0.482 33 G N 1.816 110.585 108.800 -0.051 0.000 2.393 33 G HA2 -0.285 3.675 3.960 0.001 0.000 0.299 33 G HA3 -0.285 3.675 3.960 0.001 0.000 0.299 33 G C -0.189 174.806 174.900 0.158 0.000 0.990 33 G CA 0.316 45.464 45.100 0.080 0.000 1.118 33 G HN 0.247 nan 8.290 nan 0.000 0.513 34 M N 0.585 120.219 119.600 0.056 0.000 2.197 34 M HA 0.261 4.741 4.480 0.001 0.000 0.301 34 M C -0.107 176.337 176.300 0.239 0.000 0.987 34 M CA -0.693 54.706 55.300 0.164 0.000 0.921 34 M CB 2.082 34.745 32.600 0.106 0.000 1.569 34 M HN 0.360 nan 8.290 nan 0.000 0.431 35 H N 4.798 124.020 119.070 0.252 0.000 2.761 35 H HA 0.312 4.868 4.556 0.001 0.000 0.284 35 H C -1.135 174.230 175.328 0.063 0.000 1.105 35 H CA -0.143 56.042 56.048 0.228 0.000 1.352 35 H CB 0.701 30.546 29.762 0.138 0.000 1.423 35 H HN 0.616 nan 8.280 nan 0.000 0.464 36 K N 5.165 125.359 120.400 -0.343 0.000 2.293 36 K HA 0.216 4.537 4.320 0.001 0.000 0.267 36 K C -0.228 176.138 176.600 -0.390 0.000 1.010 36 K CA -0.814 55.154 56.287 -0.530 0.000 0.875 36 K CB 1.693 33.771 32.500 -0.704 0.000 1.106 36 K HN 0.356 nan 8.250 nan 0.000 0.450 37 K N 3.277 123.531 120.400 -0.243 0.000 2.378 37 K HA 0.351 4.672 4.320 0.001 0.000 0.252 37 K C -1.433 175.180 176.600 0.022 0.000 0.931 37 K CA -0.707 55.513 56.287 -0.112 0.000 0.794 37 K CB 1.958 34.392 32.500 -0.110 0.000 1.181 37 K HN 0.336 nan 8.250 nan 0.000 0.425 38 V N 5.372 125.313 119.914 0.044 0.000 2.448 38 V HA 0.443 4.564 4.120 0.001 0.000 0.295 38 V C -0.844 175.316 176.094 0.110 0.000 1.025 38 V CA -0.876 61.445 62.300 0.035 0.000 0.859 38 V CB 1.182 32.913 31.823 -0.154 0.000 0.988 38 V HN 0.671 nan 8.190 nan 0.000 0.431 39 F N 7.914 127.852 119.950 -0.021 0.000 2.403 39 F HA 0.697 5.225 4.527 0.001 0.000 0.355 39 F C -0.489 175.289 175.800 -0.037 0.000 1.119 39 F CA -0.849 57.114 58.000 -0.063 0.000 1.007 39 F CB 0.799 39.750 39.000 -0.081 0.000 1.194 39 F HN 0.585 nan 8.300 nan 0.000 0.443 40 Y N 1.982 121.888 120.300 -0.656 0.000 2.567 40 Y HA 0.863 5.414 4.550 0.001 0.000 0.333 40 Y C -1.090 174.435 175.900 -0.625 0.000 1.106 40 Y CA -1.499 56.281 58.100 -0.533 0.000 1.157 40 Y CB 1.643 39.831 38.460 -0.453 0.000 1.277 40 Y HN 0.379 nan 8.280 nan 0.000 0.490 41 S N 1.797 117.355 115.700 -0.237 0.000 2.649 41 S HA 0.437 4.907 4.470 0.001 0.000 0.274 41 S C -1.645 172.884 174.600 -0.117 0.000 1.176 41 S CA -0.665 57.438 58.200 -0.160 0.000 0.988 41 S CB 0.348 63.495 63.200 -0.088 0.000 1.071 41 S HN 0.540 nan 8.310 nan 0.000 0.478 42 F N 2.663 122.651 119.950 0.064 0.000 2.411 42 F HA 0.556 5.083 4.527 0.001 0.000 0.350 42 F C 0.320 176.169 175.800 0.083 0.000 1.114 42 F CA -0.556 57.488 58.000 0.073 0.000 1.135 42 F CB 0.778 39.810 39.000 0.054 0.000 1.120 42 F HN 0.376 nan 8.300 nan 0.000 0.495 43 I N 3.224 123.952 120.570 0.263 0.000 2.448 43 I HA 0.167 4.337 4.170 0.001 0.000 0.281 43 I C -0.908 175.337 176.117 0.213 0.000 1.027 43 I CA -0.498 60.912 61.300 0.183 0.000 1.111 43 I CB 1.383 39.445 38.000 0.102 0.000 1.236 43 I HN 0.407 nan 8.210 nan 0.000 0.452 44 D N 5.644 126.160 120.400 0.193 0.000 2.540 44 D HA 0.075 4.715 4.640 0.001 0.000 0.251 44 D C -0.428 175.949 176.300 0.127 0.000 1.159 44 D CA -0.234 53.873 54.000 0.179 0.000 0.974 44 D CB 0.459 41.359 40.800 0.167 0.000 0.996 44 D HN 0.299 nan 8.370 nan 0.000 0.512 45 D N 2.426 122.902 120.400 0.128 0.000 2.365 45 D HA 0.035 4.676 4.640 0.001 0.000 0.237 45 D C 0.971 177.341 176.300 0.117 0.000 1.190 45 D CA -0.314 53.748 54.000 0.103 0.000 0.867 45 D CB 0.941 41.789 40.800 0.079 0.000 1.050 45 D HN 0.045 nan 8.370 nan 0.000 0.491 46 K N 2.689 123.139 120.400 0.082 0.000 2.442 46 K HA -0.077 4.243 4.320 0.001 0.000 0.199 46 K C 0.694 177.332 176.600 0.064 0.000 1.044 46 K CA 0.492 56.819 56.287 0.066 0.000 0.941 46 K CB 0.056 32.584 32.500 0.047 0.000 0.759 46 K HN 0.439 nan 8.250 nan 0.000 0.472 47 N N 0.311 119.059 118.700 0.080 0.000 2.280 47 N HA -0.055 4.685 4.740 0.001 0.000 0.192 47 N C -0.188 175.395 175.510 0.122 0.000 1.109 47 N CA 0.140 53.235 53.050 0.076 0.000 0.855 47 N CB 0.155 38.678 38.487 0.061 0.000 0.974 47 N HN 0.250 nan 8.380 nan 0.000 0.482 48 H N 0.975 120.056 119.070 0.017 0.000 2.499 48 H HA 0.224 4.780 4.556 0.001 0.000 0.340 48 H C 1.166 176.499 175.328 0.008 0.000 1.148 48 H CA -0.709 55.347 56.048 0.014 0.000 1.215 48 H CB 0.885 30.661 29.762 0.023 0.000 1.529 48 H HN -0.034 nan 8.280 nan 0.000 0.510 49 N N 2.915 121.363 118.700 -0.420 0.000 2.571 49 N HA -0.042 4.698 4.740 0.001 0.000 0.189 49 N C -0.586 174.786 175.510 -0.229 0.000 1.154 49 N CA 0.597 53.484 53.050 -0.272 0.000 0.907 49 N CB 0.250 38.583 38.487 -0.257 0.000 0.977 49 N HN 0.465 nan 8.380 nan 0.000 0.449 50 K N -0.539 119.723 120.400 -0.231 0.000 2.555 50 K HA 0.327 4.647 4.320 0.001 0.000 0.279 50 K C -0.896 175.757 176.600 0.088 0.000 0.986 50 K CA -0.782 55.456 56.287 -0.080 0.000 0.880 50 K CB 2.224 34.658 32.500 -0.111 0.000 1.474 50 K HN -0.136 nan 8.250 nan 0.000 0.433 51 K N 1.294 121.716 120.400 0.036 0.000 2.154 51 K HA 0.418 4.738 4.320 0.001 0.000 0.264 51 K C -0.511 176.233 176.600 0.240 0.000 1.008 51 K CA -0.286 56.104 56.287 0.171 0.000 0.937 51 K CB 0.593 33.209 32.500 0.195 0.000 1.002 51 K HN 0.296 nan 8.250 nan 0.000 0.469 52 L N 2.919 124.363 121.223 0.368 0.000 2.370 52 L HA 0.524 4.865 4.340 0.001 0.000 0.266 52 L C -1.252 175.837 176.870 0.365 0.000 1.002 52 L CA -1.243 53.797 54.840 0.334 0.000 0.818 52 L CB 1.691 43.856 42.059 0.176 0.000 1.325 52 L HN 0.425 nan 8.230 nan 0.000 0.418 53 L N 3.122 124.493 121.223 0.247 0.000 2.409 53 L HA 0.598 4.938 4.340 0.001 0.000 0.272 53 L C -1.210 175.612 176.870 -0.080 0.000 0.980 53 L CA -0.301 54.435 54.840 -0.174 0.000 0.826 53 L CB 2.022 43.775 42.059 -0.509 0.000 1.268 53 L HN 0.233 nan 8.230 nan 0.000 0.407 54 V N 6.701 126.545 119.914 -0.117 0.000 2.357 54 V HA 0.474 4.595 4.120 0.001 0.000 0.284 54 V C 0.070 176.141 176.094 -0.039 0.000 1.018 54 V CA -0.320 61.969 62.300 -0.018 0.000 0.841 54 V CB 1.337 33.174 31.823 0.022 0.000 0.991 54 V HN 0.600 nan 8.190 nan 0.000 0.437 55 I N 5.847 126.421 120.570 0.007 0.000 2.339 55 I HA 0.504 4.674 4.170 0.001 0.000 0.290 55 I C 0.243 176.411 176.117 0.084 0.000 0.994 55 I CA -0.464 60.841 61.300 0.008 0.000 1.191 55 I CB 1.190 39.177 38.000 -0.021 0.000 1.343 55 I HN 0.450 nan 8.210 nan 0.000 0.458 56 R N 4.101 124.666 120.500 0.108 0.000 2.295 56 R HA 0.394 4.734 4.340 0.001 0.000 0.324 56 R C -0.477 175.875 176.300 0.087 0.000 0.968 56 R CA -0.606 55.563 56.100 0.114 0.000 0.837 56 R CB 1.632 32.039 30.300 0.178 0.000 1.133 56 R HN 0.602 nan 8.270 nan 0.000 0.450 57 T N 0.533 115.117 114.554 0.049 0.000 2.753 57 T HA 0.401 4.751 4.350 0.001 0.000 0.297 57 T C 0.121 174.798 174.700 -0.039 0.000 0.981 57 T CA -0.761 61.397 62.100 0.097 0.000 0.956 57 T CB 1.411 70.387 68.868 0.181 0.000 0.936 57 T HN 0.426 nan 8.240 nan 0.000 0.463 58 K N 2.080 122.496 120.400 0.026 0.000 2.750 58 K HA 0.806 5.127 4.320 0.001 0.000 0.272 58 K C 0.975 177.590 176.600 0.025 0.000 0.975 58 K CA -0.617 55.616 56.287 -0.090 0.000 1.410 58 K CB -0.125 32.316 32.500 -0.099 0.000 3.286 58 K HN 0.875 nan 8.250 nan 0.000 1.039 59 G N 0.464 109.274 108.800 0.016 0.000 2.645 59 G HA2 -0.234 3.726 3.960 0.001 0.000 0.246 59 G HA3 -0.234 3.726 3.960 0.001 0.000 0.246 59 G C -0.447 174.505 174.900 0.087 0.000 1.322 59 G CA 0.067 45.257 45.100 0.150 0.000 0.898 59 G HN 0.689 nan 8.290 nan 0.000 0.573 60 T N -1.522 113.143 114.554 0.185 0.000 2.956 60 T HA 0.604 4.955 4.350 0.001 0.000 0.312 60 T C -0.421 174.392 174.700 0.189 0.000 1.151 60 T CA -0.398 61.740 62.100 0.062 0.000 1.024 60 T CB 1.094 69.935 68.868 -0.046 0.000 1.140 60 T HN 1.020 nan 8.240 nan 0.000 0.473 61 I N 4.022 124.705 120.570 0.189 0.000 2.304 61 I HA 0.515 4.685 4.170 0.001 0.000 0.291 61 I C 1.204 177.500 176.117 0.298 0.000 1.018 61 I CA -0.921 60.571 61.300 0.321 0.000 1.260 61 I CB 1.172 39.465 38.000 0.490 0.000 1.390 61 I HN 0.917 nan 8.210 nan 0.000 0.475 62 A N 4.901 127.882 122.820 0.269 0.000 2.531 62 A HA 0.288 4.609 4.320 0.001 0.000 0.236 62 A C 1.391 179.172 177.584 0.328 0.000 1.062 62 A CA 0.530 52.708 52.037 0.234 0.000 0.760 62 A CB 0.172 19.285 19.000 0.190 0.000 0.995 62 A HN 0.971 nan 8.150 nan 0.000 0.501 63 G N -0.494 108.491 108.800 0.308 0.000 2.454 63 G HA2 0.086 4.047 3.960 0.001 0.000 0.214 63 G HA3 0.086 4.047 3.960 0.001 0.000 0.214 63 G C 0.580 175.637 174.900 0.261 0.000 1.217 63 G CA 0.844 46.179 45.100 0.391 0.000 0.799 63 G HN 1.017 nan 8.290 nan 0.000 0.538 64 Q N -1.987 117.932 119.800 0.199 0.000 2.504 64 Q HA -0.212 4.128 4.340 0.001 0.000 0.269 64 Q C -0.490 175.594 176.000 0.139 0.000 0.970 64 Q CA 0.146 56.027 55.803 0.129 0.000 1.064 64 Q CB -2.069 26.704 28.738 0.060 0.000 1.355 64 Q HN 0.625 nan 8.270 nan 0.000 0.557 65 Y N 2.369 122.697 120.300 0.048 0.000 2.677 65 Y HA 0.118 4.669 4.550 0.001 0.000 0.335 65 Y C 0.412 176.291 175.900 -0.035 0.000 1.162 65 Y CA 0.916 59.019 58.100 0.004 0.000 1.483 65 Y CB 0.308 38.745 38.460 -0.038 0.000 1.209 65 Y HN 0.200 nan 8.280 nan 0.000 0.528 66 R N 3.887 124.275 120.500 -0.187 0.000 2.634 66 R HA 0.507 4.848 4.340 0.001 0.000 0.263 66 R C -2.378 173.808 176.300 -0.191 0.000 1.060 66 R CA -0.939 55.086 56.100 -0.125 0.000 0.898 66 R CB 0.700 30.990 30.300 -0.016 0.000 1.253 66 R HN 0.381 nan 8.270 nan 0.000 0.461 67 V N 5.136 124.937 119.914 -0.189 0.000 2.276 67 V HA 0.075 4.196 4.120 0.001 0.000 0.249 67 V C 0.401 176.445 176.094 -0.083 0.000 1.160 67 V CA -0.201 61.956 62.300 -0.240 0.000 1.042 67 V CB -0.801 30.929 31.823 -0.156 0.000 1.224 67 V HN 0.785 nan 8.190 nan 0.000 0.496 68 Y N 2.306 122.519 120.300 -0.144 0.000 2.436 68 Y HA 0.293 4.844 4.550 0.001 0.000 0.288 68 Y C 1.341 177.222 175.900 -0.032 0.000 1.112 68 Y CA 0.114 58.156 58.100 -0.098 0.000 1.220 68 Y CB 0.020 38.383 38.460 -0.161 0.000 1.073 68 Y HN 0.446 nan 8.280 nan 0.000 0.552 69 S N 1.029 116.015 115.700 -1.189 0.000 2.429 69 S HA 0.356 4.826 4.470 0.001 0.000 0.302 69 S C -0.892 173.536 174.600 -0.288 0.000 1.115 69 S CA -0.576 57.148 58.200 -0.794 0.000 1.095 69 S CB 0.602 63.206 63.200 -0.994 0.000 0.987 69 S HN 0.501 nan 8.310 nan 0.000 0.474 70 E N 3.665 123.782 120.200 -0.138 0.000 2.316 70 E HA 0.245 4.595 4.350 0.001 0.000 0.254 70 E C -1.055 175.543 176.600 -0.004 0.000 0.902 70 E CA -0.184 56.199 56.400 -0.029 0.000 0.801 70 E CB 0.823 30.516 29.700 -0.011 0.000 1.270 70 E HN 0.720 nan 8.360 nan 0.000 0.414 71 E N 3.202 123.417 120.200 0.026 0.000 3.269 71 E HA 0.366 4.716 4.350 0.001 0.000 0.221 71 E C 0.045 176.678 176.600 0.055 0.000 1.113 71 E CA -0.283 56.139 56.400 0.037 0.000 1.385 71 E CB 1.166 30.891 29.700 0.042 0.000 1.345 71 E HN 0.777 nan 8.360 nan 0.000 0.435 72 G N 0.758 109.588 108.800 0.050 0.000 2.592 72 G HA2 -0.145 3.815 3.960 0.001 0.000 0.684 72 G HA3 -0.145 3.815 3.960 0.001 0.000 0.684 72 G C 0.358 175.301 174.900 0.072 0.000 1.291 72 G CA -0.519 44.613 45.100 0.053 0.000 0.891 72 G HN 0.289 nan 8.290 nan 0.000 0.544 73 A N -0.621 122.235 122.820 0.060 0.000 2.235 73 A HA 0.304 4.624 4.320 0.001 0.000 0.208 73 A C 1.460 179.123 177.584 0.132 0.000 1.172 73 A CA 1.519 53.597 52.037 0.069 0.000 0.786 73 A CB -0.407 18.600 19.000 0.013 0.000 0.804 73 A HN 0.650 nan 8.150 nan 0.000 0.479 74 N N -1.139 117.657 118.700 0.161 0.000 2.159 74 N HA 0.128 4.868 4.740 0.001 0.000 0.217 74 N C -0.889 174.830 175.510 0.347 0.000 1.223 74 N CA 0.049 53.247 53.050 0.247 0.000 0.896 74 N CB 0.625 39.210 38.487 0.163 0.000 1.064 74 N HN 0.202 nan 8.380 nan 0.000 0.518 75 K N 0.635 121.190 120.400 0.260 0.000 2.535 75 K HA 0.416 4.737 4.320 0.001 0.000 0.251 75 K C -1.552 175.151 176.600 0.171 0.000 0.942 75 K CA -0.413 56.014 56.287 0.234 0.000 0.798 75 K CB 2.659 35.261 32.500 0.170 0.000 1.267 75 K HN -0.173 nan 8.250 nan 0.000 0.434 76 S N 0.482 116.299 115.700 0.194 0.000 2.547 76 S HA 0.737 5.208 4.470 0.001 0.000 0.270 76 S C -1.434 173.362 174.600 0.327 0.000 1.150 76 S CA -0.610 57.725 58.200 0.225 0.000 0.850 76 S CB 1.693 65.088 63.200 0.326 0.000 1.118 76 S HN 0.736 nan 8.310 nan 0.000 0.461 77 G N 1.618 110.460 108.800 0.070 0.000 2.513 77 G HA2 0.642 4.603 3.960 0.001 0.000 0.317 77 G HA3 0.642 4.603 3.960 0.001 0.000 0.317 77 G C -1.716 173.058 174.900 -0.210 0.000 1.277 77 G CA -0.530 44.572 45.100 0.003 0.000 0.955 77 G HN 0.720 nan 8.290 nan 0.000 0.484 78 L N 2.428 123.563 121.223 -0.148 0.000 2.325 78 L HA 0.843 5.183 4.340 0.001 0.000 0.281 78 L C 0.177 177.165 176.870 0.197 0.000 1.004 78 L CA -0.786 53.863 54.840 -0.319 0.000 0.823 78 L CB 1.515 43.039 42.059 -0.892 0.000 1.236 78 L HN 0.669 nan 8.230 nan 0.000 0.415 79 A N 6.391 129.311 122.820 0.165 0.000 2.274 79 A HA 0.752 5.072 4.320 0.001 0.000 0.309 79 A C -1.102 176.531 177.584 0.081 0.000 1.226 79 A CA -0.527 51.587 52.037 0.129 0.000 0.853 79 A CB 0.283 19.053 19.000 -0.384 0.000 1.146 79 A HN 0.819 nan 8.150 nan 0.000 0.518 80 W N 2.485 123.774 121.300 -0.018 0.000 3.033 80 W HA 0.591 5.252 4.660 0.001 0.000 0.336 80 W C -3.300 173.253 176.519 0.057 0.000 1.173 80 W CA -3.013 54.321 57.345 -0.018 0.000 1.185 80 W CB 1.160 30.565 29.460 -0.091 0.000 1.425 80 W HN 0.414 nan 8.180 nan 0.000 0.536 81 P HA 0.035 nan 4.420 nan 0.000 0.274 81 P C 0.759 178.052 177.300 -0.012 0.000 1.291 81 P CA 0.241 63.280 63.100 -0.101 0.000 0.815 81 P CB 1.026 32.626 31.700 -0.166 0.000 0.897 82 S N 2.831 118.295 115.700 -0.394 0.000 2.517 82 S HA 0.442 4.912 4.470 0.001 0.000 0.214 82 S C 0.715 175.353 174.600 0.063 0.000 0.991 82 S CA -0.089 57.967 58.200 -0.240 0.000 0.906 82 S CB 0.129 62.954 63.200 -0.626 0.000 0.789 82 S HN 0.608 nan 8.310 nan 0.000 0.513 83 A N 0.384 123.137 122.820 -0.111 0.000 2.566 83 A HA 0.709 5.029 4.320 0.001 0.000 0.297 83 A C -1.696 175.744 177.584 -0.241 0.000 1.059 83 A CA -0.749 51.270 52.037 -0.029 0.000 0.691 83 A CB 0.745 19.753 19.000 0.014 0.000 1.282 83 A HN 0.266 nan 8.150 nan 0.000 0.401 84 F N 1.112 121.122 119.950 0.100 0.000 2.520 84 F HA 0.677 5.204 4.527 0.001 0.000 0.322 84 F C 0.397 176.253 175.800 0.093 0.000 1.103 84 F CA -0.261 57.789 58.000 0.082 0.000 0.926 84 F CB 2.659 41.658 39.000 -0.003 0.000 1.154 84 F HN 0.497 nan 8.300 nan 0.000 0.453 85 K N 2.011 122.590 120.400 0.297 0.000 2.469 85 K HA 0.839 5.160 4.320 0.001 0.000 0.254 85 K C -1.748 174.977 176.600 0.209 0.000 0.939 85 K CA -1.045 55.380 56.287 0.230 0.000 0.812 85 K CB 3.259 35.848 32.500 0.148 0.000 1.301 85 K HN 0.322 nan 8.250 nan 0.000 0.433 86 V N 2.243 122.297 119.914 0.233 0.000 2.686 86 V HA 0.370 4.490 4.120 0.001 0.000 0.306 86 V C -1.205 175.054 176.094 0.275 0.000 1.065 86 V CA -0.821 61.588 62.300 0.181 0.000 0.894 86 V CB 1.899 33.855 31.823 0.223 0.000 1.004 86 V HN 0.741 nan 8.190 nan 0.000 0.424 87 Q N 4.344 124.293 119.800 0.248 0.000 2.345 87 Q HA 0.760 5.100 4.340 0.001 0.000 0.275 87 Q C -1.916 174.215 176.000 0.218 0.000 1.063 87 Q CA -0.844 55.075 55.803 0.193 0.000 0.819 87 Q CB 3.109 31.917 28.738 0.117 0.000 1.356 87 Q HN 0.511 nan 8.270 nan 0.000 0.418 88 L N 1.550 122.883 121.223 0.184 0.000 2.362 88 L HA 0.564 4.905 4.340 0.001 0.000 0.271 88 L C -0.703 176.238 176.870 0.119 0.000 1.002 88 L CA -0.336 54.611 54.840 0.179 0.000 0.818 88 L CB 2.108 44.292 42.059 0.209 0.000 1.298 88 L HN 0.579 nan 8.230 nan 0.000 0.420 89 Q N 2.496 122.366 119.800 0.118 0.000 2.268 89 Q HA 0.619 4.959 4.340 0.001 0.000 0.266 89 Q C -1.937 174.120 176.000 0.095 0.000 1.006 89 Q CA -0.538 55.319 55.803 0.090 0.000 0.824 89 Q CB 1.953 30.736 28.738 0.075 0.000 1.306 89 Q HN 0.593 nan 8.270 nan 0.000 0.424 90 L N 5.024 126.299 121.223 0.087 0.000 2.307 90 L HA 0.579 4.919 4.340 0.001 0.000 0.282 90 L C -2.153 174.760 176.870 0.072 0.000 1.051 90 L CA -2.062 52.834 54.840 0.092 0.000 0.804 90 L CB 1.300 43.420 42.059 0.101 0.000 1.197 90 L HN 0.518 nan 8.230 nan 0.000 0.431 91 P HA 0.046 nan 4.420 nan 0.000 0.269 91 P C -0.375 176.953 177.300 0.047 0.000 1.215 91 P CA -0.173 62.960 63.100 0.055 0.000 0.780 91 P CB 0.577 32.310 31.700 0.055 0.000 0.898 92 D N 0.399 120.820 120.400 0.036 0.000 2.265 92 D HA -0.178 4.462 4.640 0.001 0.000 0.208 92 D C 1.459 177.775 176.300 0.028 0.000 0.977 92 D CA 1.040 55.057 54.000 0.028 0.000 0.871 92 D CB -0.399 40.414 40.800 0.021 0.000 0.925 92 D HN 0.466 nan 8.370 nan 0.000 0.485 93 N N 0.707 119.426 118.700 0.031 0.000 2.416 93 N HA -0.106 4.635 4.740 0.001 0.000 0.177 93 N C 0.315 175.845 175.510 0.034 0.000 1.036 93 N CA 0.442 53.510 53.050 0.029 0.000 0.901 93 N CB -0.061 38.444 38.487 0.029 0.000 0.976 93 N HN 0.039 nan 8.380 nan 0.000 0.444 94 E N 1.019 121.247 120.200 0.047 0.000 2.442 94 E HA -0.038 4.313 4.350 0.001 0.000 0.262 94 E C 0.772 177.394 176.600 0.036 0.000 1.004 94 E CA -0.039 56.395 56.400 0.057 0.000 0.928 94 E CB 2.119 31.871 29.700 0.086 0.000 0.937 94 E HN 0.023 nan 8.360 nan 0.000 0.446 95 V N 1.672 121.599 119.914 0.022 0.000 3.471 95 V HA 0.174 4.294 4.120 0.001 0.000 0.258 95 V C 0.613 176.687 176.094 -0.034 0.000 1.192 95 V CA 0.901 63.193 62.300 -0.013 0.000 1.116 95 V CB 0.040 31.842 31.823 -0.035 0.000 0.792 95 V HN 0.641 nan 8.190 nan 0.000 0.459 96 A N 0.606 123.420 122.820 -0.010 0.000 2.425 96 A HA 0.564 4.884 4.320 0.001 0.000 0.242 96 A C -0.073 177.534 177.584 0.038 0.000 1.077 96 A CA 0.050 52.077 52.037 -0.016 0.000 0.781 96 A CB 0.246 19.329 19.000 0.139 0.000 1.020 96 A HN 0.696 nan 8.150 nan 0.000 0.494 97 Q N 0.175 119.997 119.800 0.037 0.000 2.423 97 Q HA 0.502 4.843 4.340 0.001 0.000 0.278 97 Q C -1.210 174.847 176.000 0.095 0.000 1.097 97 Q CA -0.656 55.182 55.803 0.059 0.000 0.809 97 Q CB 2.371 31.126 28.738 0.029 0.000 1.391 97 Q HN 0.707 nan 8.270 nan 0.000 0.428 98 I N 1.345 121.981 120.570 0.109 0.000 2.452 98 I HA -0.016 4.155 4.170 0.001 0.000 0.287 98 I C 0.911 177.100 176.117 0.121 0.000 1.079 98 I CA 0.436 61.823 61.300 0.146 0.000 1.387 98 I CB 1.079 39.184 38.000 0.175 0.000 1.404 98 I HN 0.715 nan 8.210 nan 0.000 0.522 99 S N 3.895 119.644 115.700 0.083 0.000 2.545 99 S HA 0.094 4.564 4.470 0.001 0.000 0.232 99 S C 0.242 174.755 174.600 -0.145 0.000 1.070 99 S CA 0.329 58.536 58.200 0.010 0.000 0.923 99 S CB 0.297 63.517 63.200 0.034 0.000 0.806 99 S HN 0.771 nan 8.310 nan 0.000 0.506 100 D N -1.379 118.881 120.400 -0.234 0.000 2.639 100 D HA 0.490 5.130 4.640 0.001 0.000 0.271 100 D C -1.877 174.127 176.300 -0.495 0.000 1.254 100 D CA -0.413 53.209 54.000 -0.631 0.000 0.810 100 D CB 1.726 42.363 40.800 -0.273 0.000 1.351 100 D HN 0.336 nan 8.370 nan 0.000 0.427 101 Y N -1.257 119.176 120.300 0.222 0.000 2.641 101 Y HA 0.648 5.199 4.550 0.001 0.000 0.333 101 Y C -1.746 174.429 175.900 0.457 0.000 1.174 101 Y CA -1.250 57.068 58.100 0.362 0.000 1.057 101 Y CB 1.308 39.935 38.460 0.278 0.000 1.322 101 Y HN 0.354 nan 8.280 nan 0.000 0.457 102 Y N 2.569 123.229 120.300 0.601 0.000 2.521 102 Y HA 0.577 5.127 4.550 0.001 0.000 0.332 102 Y C -2.993 173.121 175.900 0.358 0.000 1.121 102 Y CA -2.176 56.177 58.100 0.422 0.000 1.037 102 Y CB 2.839 41.432 38.460 0.221 0.000 1.330 102 Y HN 0.491 nan 8.280 nan 0.000 0.452 103 P HA 0.364 nan 4.420 nan 0.000 0.275 103 P C -1.083 176.163 177.300 -0.090 0.000 1.266 103 P CA -0.071 62.581 63.100 -0.747 0.000 0.793 103 P CB 1.574 33.033 31.700 -0.402 0.000 1.074 104 R N -0.671 119.706 120.500 -0.204 0.000 3.018 104 R HA 0.432 4.773 4.340 0.001 0.000 0.243 104 R C -0.158 176.132 176.300 -0.017 0.000 1.315 104 R CA -1.017 55.083 56.100 -0.000 0.000 1.039 104 R CB 0.440 30.793 30.300 0.089 0.000 1.315 104 R HN 0.393 nan 8.270 nan 0.000 0.492 105 N N 1.220 119.915 118.700 -0.009 0.000 2.458 105 N HA 0.099 4.839 4.740 0.001 0.000 0.270 105 N C -0.664 174.855 175.510 0.015 0.000 1.102 105 N CA 0.007 53.054 53.050 -0.005 0.000 0.967 105 N CB 1.398 39.872 38.487 -0.022 0.000 1.078 105 N HN 0.510 nan 8.380 nan 0.000 0.471 106 S N 1.300 117.013 115.700 0.021 0.000 2.509 106 S HA 0.535 5.006 4.470 0.001 0.000 0.297 106 S C 0.245 174.862 174.600 0.027 0.000 1.118 106 S CA -0.938 57.282 58.200 0.033 0.000 1.074 106 S CB 0.899 64.125 63.200 0.043 0.000 1.038 106 S HN 0.389 nan 8.310 nan 0.000 0.498 107 I N 3.239 123.826 120.570 0.028 0.000 2.517 107 I HA 0.107 4.278 4.170 0.001 0.000 0.285 107 I C 0.166 176.298 176.117 0.025 0.000 1.106 107 I CA -0.115 61.198 61.300 0.021 0.000 1.402 107 I CB 0.150 38.163 38.000 0.022 0.000 1.399 107 I HN 0.622 nan 8.210 nan 0.000 0.535 108 D N 4.663 125.073 120.400 0.018 0.000 2.358 108 D HA 0.337 4.977 4.640 0.001 0.000 0.244 108 D C 0.354 176.668 176.300 0.022 0.000 1.163 108 D CA 0.046 54.060 54.000 0.023 0.000 0.945 108 D CB 1.475 42.284 40.800 0.014 0.000 1.152 108 D HN 0.593 nan 8.370 nan 0.000 0.451 109 T N -2.926 111.650 114.554 0.037 0.000 2.887 109 T HA 0.707 5.057 4.350 0.001 0.000 0.292 109 T C -0.731 174.008 174.700 0.064 0.000 1.087 109 T CA -1.008 61.117 62.100 0.042 0.000 1.009 109 T CB 2.494 71.391 68.868 0.049 0.000 1.203 109 T HN 0.504 nan 8.240 nan 0.000 0.518 110 K N 0.298 120.743 120.400 0.074 0.000 2.508 110 K HA 0.611 4.931 4.320 0.001 0.000 0.260 110 K C -1.258 175.421 176.600 0.131 0.000 0.949 110 K CA -0.880 55.480 56.287 0.121 0.000 0.834 110 K CB 2.687 35.224 32.500 0.062 0.000 1.365 110 K HN 0.786 nan 8.250 nan 0.000 0.437 111 E N 1.651 121.939 120.200 0.147 0.000 2.191 111 E HA 0.231 4.582 4.350 0.001 0.000 0.274 111 E C -1.751 174.942 176.600 0.155 0.000 0.948 111 E CA -0.869 55.609 56.400 0.129 0.000 0.802 111 E CB 1.150 30.901 29.700 0.085 0.000 1.137 111 E HN 0.546 nan 8.360 nan 0.000 0.397 112 Y N 3.190 123.524 120.300 0.056 0.000 2.364 112 Y HA 0.374 4.924 4.550 0.000 0.000 0.340 112 Y C -1.026 174.904 175.900 0.051 0.000 0.975 112 Y CA -0.766 57.371 58.100 0.062 0.000 1.089 112 Y CB 1.434 39.918 38.460 0.039 0.000 1.192 112 Y HN 0.506 nan 8.280 nan 0.000 0.454 113 N N 3.863 122.591 118.700 0.046 0.000 2.483 113 N HA 0.216 4.957 4.740 0.001 0.000 0.267 113 N C -1.488 174.123 175.510 0.169 0.000 0.998 113 N CA -0.454 52.662 53.050 0.111 0.000 0.918 113 N CB 1.538 40.028 38.487 0.005 0.000 1.215 113 N HN 0.353 nan 8.380 nan 0.000 0.500 114 S N 1.359 117.233 115.700 0.289 0.000 2.429 114 S HA 0.365 4.836 4.470 0.001 0.000 0.302 114 S C -0.511 174.162 174.600 0.122 0.000 1.115 114 S CA -0.266 58.101 58.200 0.279 0.000 1.095 114 S CB 0.632 63.993 63.200 0.267 0.000 0.987 114 S HN 0.347 nan 8.310 nan 0.000 0.474 115 T N 5.300 119.907 114.554 0.088 0.000 2.792 115 T HA 0.539 4.889 4.350 0.001 0.000 0.280 115 T C -1.171 173.530 174.700 0.003 0.000 0.990 115 T CA -0.432 61.682 62.100 0.024 0.000 0.960 115 T CB 1.132 70.000 68.868 0.001 0.000 0.939 115 T HN 0.471 nan 8.240 nan 0.000 0.439 116 L N 3.602 124.798 121.223 -0.045 0.000 2.372 116 L HA 0.775 5.115 4.340 0.001 0.000 0.274 116 L C -0.451 176.310 176.870 -0.182 0.000 0.988 116 L CA -0.004 54.785 54.840 -0.084 0.000 0.833 116 L CB 1.902 43.908 42.059 -0.088 0.000 1.236 116 L HN 0.685 nan 8.230 nan 0.000 0.410 117 T N 4.751 119.208 114.554 -0.162 0.000 2.916 117 T HA 0.711 5.061 4.350 0.001 0.000 0.298 117 T C -1.328 173.300 174.700 -0.121 0.000 1.031 117 T CA -0.291 61.679 62.100 -0.216 0.000 0.993 117 T CB 0.745 69.543 68.868 -0.117 0.000 1.045 117 T HN 0.589 nan 8.240 nan 0.000 0.454 118 Y N 0.876 121.110 120.300 -0.110 0.000 2.588 118 Y HA 0.844 5.395 4.550 0.001 0.000 0.343 118 Y C -0.242 175.480 175.900 -0.297 0.000 1.065 118 Y CA -1.343 56.653 58.100 -0.174 0.000 1.038 118 Y CB 1.502 39.862 38.460 -0.166 0.000 1.297 118 Y HN 0.962 nan 8.280 nan 0.000 0.467 119 G N 0.872 109.574 108.800 -0.164 0.000 2.576 119 G HA2 0.587 4.547 3.960 0.001 0.000 0.290 119 G HA3 0.587 4.547 3.960 0.001 0.000 0.290 119 G C -2.356 172.227 174.900 -0.528 0.000 1.442 119 G CA -0.976 43.873 45.100 -0.419 0.000 0.792 119 G HN 0.508 nan 8.290 nan 0.000 0.491 120 F N 0.191 120.157 119.950 0.027 0.000 2.661 120 F HA 0.753 5.281 4.527 0.001 0.000 0.347 120 F C 0.258 176.066 175.800 0.013 0.000 1.086 120 F CA -1.248 56.755 58.000 0.005 0.000 1.016 120 F CB 2.231 41.222 39.000 -0.014 0.000 1.368 120 F HN 0.596 nan 8.300 nan 0.000 0.505 121 N N -0.578 118.255 118.700 0.221 0.000 2.864 121 N HA 0.325 5.065 4.740 0.001 0.000 0.247 121 N C -1.079 174.480 175.510 0.082 0.000 1.071 121 N CA -0.491 52.630 53.050 0.119 0.000 1.056 121 N CB 0.999 39.534 38.487 0.080 0.000 1.661 121 N HN 0.827 nan 8.380 nan 0.000 0.570 122 G N 0.520 109.355 108.800 0.059 0.000 2.543 122 G HA2 0.551 4.511 3.960 0.001 0.000 0.290 122 G HA3 0.551 4.511 3.960 0.001 0.000 0.290 122 G C -0.627 174.290 174.900 0.029 0.000 1.310 122 G CA -0.411 44.710 45.100 0.035 0.000 1.025 122 G HN 0.878 nan 8.290 nan 0.000 0.502 123 N N -2.039 116.673 118.700 0.019 0.000 5.094 123 N HA 0.233 4.973 4.740 0.001 0.000 0.159 123 N C -1.597 173.920 175.510 0.011 0.000 1.016 123 N CA -0.367 52.693 53.050 0.016 0.000 1.158 123 N CB 1.186 39.684 38.487 0.018 0.000 1.540 123 N HN 0.394 nan 8.380 nan 0.000 0.969 124 V N 2.102 122.022 119.914 0.009 0.000 2.604 124 V HA 0.709 4.829 4.120 0.001 0.000 0.305 124 V C 0.095 176.193 176.094 0.007 0.000 1.043 124 V CA -0.385 61.919 62.300 0.007 0.000 0.888 124 V CB 1.887 33.714 31.823 0.005 0.000 0.995 124 V HN 0.729 nan 8.190 nan 0.000 0.429 125 T N 1.716 116.274 114.554 0.005 0.000 2.940 125 T HA 0.871 5.221 4.350 0.001 0.000 0.288 125 T C -0.007 174.696 174.700 0.004 0.000 1.045 125 T CA -0.530 61.573 62.100 0.005 0.000 1.018 125 T CB 1.922 70.793 68.868 0.005 0.000 1.151 125 T HN 1.206 nan 8.240 nan 0.000 0.529 126 G N 1.719 110.521 108.800 0.004 0.000 2.193 126 G HA2 0.473 4.434 3.960 0.001 0.000 0.305 126 G HA3 0.473 4.434 3.960 0.001 0.000 0.305 126 G C -1.698 173.204 174.900 0.003 0.000 1.427 126 G CA -0.981 44.121 45.100 0.003 0.000 1.137 126 G HN 0.746 nan 8.290 nan 0.000 0.576 127 D N 0.932 121.334 120.400 0.003 0.000 2.253 127 D HA 0.395 5.036 4.640 0.001 0.000 0.249 127 D C 0.996 177.298 176.300 0.002 0.000 1.049 127 D CA -0.710 53.292 54.000 0.003 0.000 0.929 127 D CB 1.346 42.147 40.800 0.003 0.000 1.176 127 D HN 0.301 nan 8.370 nan 0.000 0.437 128 D N -0.508 119.893 120.400 0.002 0.000 2.420 128 D HA -0.161 4.479 4.640 0.001 0.000 0.233 128 D C 0.930 177.231 176.300 0.002 0.000 1.017 128 D CA 0.674 54.675 54.000 0.002 0.000 0.951 128 D CB -0.984 39.818 40.800 0.002 0.000 0.877 128 D HN 0.466 nan 8.370 nan 0.000 0.528 129 T N -5.279 109.276 114.554 0.002 0.000 3.176 129 T HA 0.486 4.837 4.350 0.001 0.000 0.263 129 T C 1.557 176.258 174.700 0.001 0.000 1.021 129 T CA 0.021 62.121 62.100 0.002 0.000 0.905 129 T CB 0.109 68.978 68.868 0.002 0.000 1.057 129 T HN 0.302 nan 8.240 nan 0.000 0.558 130 G N 1.850 110.651 108.800 0.002 0.000 2.225 130 G HA2 -0.301 3.659 3.960 0.001 0.000 0.254 130 G HA3 -0.301 3.659 3.960 0.001 0.000 0.254 130 G C 0.036 174.937 174.900 0.001 0.000 0.988 130 G CA 0.253 45.353 45.100 0.001 0.000 0.625 130 G HN 0.866 nan 8.290 nan 0.000 0.527 131 K N 1.269 121.670 120.400 0.002 0.000 2.349 131 K HA 0.469 4.789 4.320 0.001 0.000 0.289 131 K C 0.211 176.812 176.600 0.002 0.000 1.064 131 K CA -0.592 55.696 56.287 0.002 0.000 0.947 131 K CB 0.068 32.569 32.500 0.002 0.000 1.007 131 K HN 0.089 nan 8.250 nan 0.000 0.478 132 I N 3.546 124.117 120.570 0.002 0.000 2.437 132 I HA 0.360 4.530 4.170 0.001 0.000 0.298 132 I C 0.811 176.930 176.117 0.002 0.000 0.984 132 I CA -0.393 60.908 61.300 0.002 0.000 1.214 132 I CB 1.214 39.215 38.000 0.001 0.000 1.365 132 I HN 0.814 nan 8.210 nan 0.000 0.469 133 G N 2.954 111.755 108.800 0.003 0.000 2.537 133 G HA2 0.756 4.716 3.960 0.001 0.000 0.308 133 G HA3 0.756 4.716 3.960 0.001 0.000 0.308 133 G C -0.698 174.204 174.900 0.003 0.000 1.237 133 G CA -0.676 44.426 45.100 0.003 0.000 0.968 133 G HN 0.808 nan 8.290 nan 0.000 0.481 134 G N -1.364 107.438 108.800 0.003 0.000 2.605 134 G HA2 0.708 4.668 3.960 0.001 0.000 0.296 134 G HA3 0.708 4.668 3.960 0.001 0.000 0.296 134 G C -1.960 172.943 174.900 0.005 0.000 1.304 134 G CA -0.665 44.437 45.100 0.003 0.000 0.941 134 G HN 1.095 nan 8.290 nan 0.000 0.475 135 L N 0.407 121.634 121.223 0.007 0.000 2.641 135 L HA 0.673 5.013 4.340 0.001 0.000 0.261 135 L C -1.510 175.368 176.870 0.013 0.000 0.926 135 L CA -0.411 54.436 54.840 0.011 0.000 0.917 135 L CB 1.668 43.736 42.059 0.014 0.000 1.361 135 L HN 0.507 nan 8.230 nan 0.000 0.417 136 I N 4.440 125.018 120.570 0.014 0.000 2.534 136 I HA 0.756 4.926 4.170 0.001 0.000 0.286 136 I C 0.069 176.204 176.117 0.030 0.000 1.094 136 I CA -0.388 60.922 61.300 0.017 0.000 1.055 136 I CB 2.009 40.005 38.000 -0.007 0.000 1.225 136 I HN 0.741 nan 8.210 nan 0.000 0.435 137 G N 3.753 112.588 108.800 0.059 0.000 2.725 137 G HA2 0.918 4.878 3.960 0.001 0.000 0.288 137 G HA3 0.918 4.878 3.960 0.001 0.000 0.288 137 G C -1.658 173.329 174.900 0.145 0.000 1.399 137 G CA -0.452 44.695 45.100 0.078 0.000 0.859 137 G HN 0.756 nan 8.290 nan 0.000 0.479 138 A N -0.383 122.523 122.820 0.144 0.000 2.524 138 A HA 0.963 5.283 4.320 0.001 0.000 0.289 138 A C -0.933 176.704 177.584 0.087 0.000 1.248 138 A CA -0.360 51.792 52.037 0.192 0.000 0.712 138 A CB 2.001 21.183 19.000 0.302 0.000 1.312 138 A HN 1.813 nan 8.150 nan 0.000 0.441 139 N N -2.503 116.223 118.700 0.044 0.000 3.043 139 N HA 0.538 5.279 4.740 0.001 0.000 0.243 139 N C -1.791 173.746 175.510 0.045 0.000 1.347 139 N CA -0.549 52.523 53.050 0.035 0.000 0.896 139 N CB 1.422 39.924 38.487 0.024 0.000 1.501 139 N HN 0.693 nan 8.380 nan 0.000 0.504 140 V N -0.338 119.611 119.914 0.059 0.000 2.808 140 V HA 0.819 4.940 4.120 0.001 0.000 0.308 140 V C -0.785 175.340 176.094 0.052 0.000 1.099 140 V CA -0.592 61.760 62.300 0.087 0.000 0.920 140 V CB 1.867 33.750 31.823 0.099 0.000 1.014 140 V HN 0.822 nan 8.190 nan 0.000 0.425 141 S N 4.073 119.795 115.700 0.036 0.000 2.571 141 S HA 0.762 5.232 4.470 0.001 0.000 0.284 141 S C -0.867 173.741 174.600 0.013 0.000 1.128 141 S CA -0.405 57.805 58.200 0.017 0.000 0.970 141 S CB 1.401 64.601 63.200 -0.000 0.000 1.039 141 S HN 0.578 nan 8.310 nan 0.000 0.485 142 I N 2.567 123.154 120.570 0.029 0.000 2.468 142 I HA 0.650 4.820 4.170 0.001 0.000 0.284 142 I C 0.227 176.382 176.117 0.062 0.000 1.038 142 I CA -0.377 60.950 61.300 0.046 0.000 1.083 142 I CB 1.904 39.940 38.000 0.060 0.000 1.223 142 I HN 0.725 nan 8.210 nan 0.000 0.443 143 G N 5.026 113.865 108.800 0.064 0.000 2.706 143 G HA2 0.587 4.547 3.960 0.001 0.000 0.297 143 G HA3 0.587 4.547 3.960 0.001 0.000 0.297 143 G C -1.534 173.416 174.900 0.084 0.000 1.403 143 G CA -0.425 44.703 45.100 0.048 0.000 0.954 143 G HN 0.676 nan 8.290 nan 0.000 0.500 144 H N -0.789 118.267 119.070 -0.022 0.000 2.622 144 H HA 0.759 5.315 4.556 0.000 0.000 0.363 144 H C -1.340 173.869 175.328 -0.199 0.000 1.151 144 H CA -0.793 55.193 56.048 -0.104 0.000 1.184 144 H CB 2.070 31.774 29.762 -0.096 0.000 1.643 144 H HN 0.281 nan 8.280 nan 0.000 0.531 145 T N 3.684 118.102 114.554 -0.227 0.000 2.792 145 T HA 0.278 4.628 4.350 0.001 0.000 0.280 145 T C -0.323 174.228 174.700 -0.249 0.000 0.990 145 T CA -0.662 61.301 62.100 -0.227 0.000 0.960 145 T CB 1.135 69.919 68.868 -0.140 0.000 0.939 145 T HN 0.456 nan 8.240 nan 0.000 0.439 146 L N 4.224 125.351 121.223 -0.159 0.000 2.295 146 L HA 0.613 4.954 4.340 0.001 0.000 0.285 146 L C -0.592 176.309 176.870 0.051 0.000 1.035 146 L CA -0.051 54.765 54.840 -0.040 0.000 0.806 146 L CB 0.504 42.618 42.059 0.092 0.000 1.214 146 L HN 0.478 nan 8.230 nan 0.000 0.426 147 K N 5.461 125.924 120.400 0.106 0.000 2.378 147 K HA 0.676 4.996 4.320 0.001 0.000 0.252 147 K C -1.860 174.862 176.600 0.203 0.000 0.931 147 K CA -0.630 55.674 56.287 0.028 0.000 0.794 147 K CB 2.165 34.657 32.500 -0.014 0.000 1.181 147 K HN 0.604 nan 8.250 nan 0.000 0.425 148 Y N -2.567 117.722 120.300 -0.019 0.000 2.620 148 Y HA 0.392 4.942 4.550 0.000 0.000 0.331 148 Y C -1.252 174.640 175.900 -0.015 0.000 1.173 148 Y CA -1.452 56.642 58.100 -0.009 0.000 1.076 148 Y CB 0.302 38.761 38.460 -0.002 0.000 1.336 148 Y HN 0.145 nan 8.280 nan 0.000 0.459 149 V N 2.556 122.536 119.914 0.111 0.000 2.567 149 V HA 0.410 4.530 4.120 0.001 0.000 0.289 149 V C -0.528 175.621 176.094 0.092 0.000 1.049 149 V CA -0.542 61.782 62.300 0.039 0.000 0.969 149 V CB 1.441 33.288 31.823 0.040 0.000 0.995 149 V HN 0.802 nan 8.190 nan 0.000 0.471 150 Q N 5.060 124.880 119.800 0.033 0.000 2.394 150 Q HA 0.367 4.707 4.340 0.001 0.000 0.261 150 Q C -2.493 173.507 176.000 0.001 0.000 1.023 150 Q CA -1.558 54.268 55.803 0.037 0.000 0.720 150 Q CB 2.229 30.980 28.738 0.021 0.000 1.241 150 Q HN 0.595 nan 8.270 nan 0.000 0.483 151 P HA 0.050 nan 4.420 nan 0.000 0.271 151 P C -0.266 177.023 177.300 -0.018 0.000 1.218 151 P CA -0.193 62.924 63.100 0.029 0.000 0.780 151 P CB 1.291 33.029 31.700 0.063 0.000 0.901 152 D N 0.592 121.006 120.400 0.023 0.000 2.123 152 D HA -0.075 4.566 4.640 0.001 0.000 0.196 152 D C 0.292 176.446 176.300 -0.243 0.000 0.992 152 D CA 1.629 55.587 54.000 -0.070 0.000 0.833 152 D CB -0.228 40.685 40.800 0.189 0.000 0.954 152 D HN 0.341 nan 8.370 nan 0.000 0.455 153 F N -0.363 119.554 119.950 -0.055 0.000 2.563 153 F HA 0.398 4.925 4.527 0.001 0.000 0.316 153 F C 0.287 176.083 175.800 -0.007 0.000 1.076 153 F CA -0.972 57.019 58.000 -0.015 0.000 0.921 153 F CB 1.732 40.781 39.000 0.081 0.000 1.209 153 F HN -0.541 nan 8.300 nan 0.000 0.462 154 K N 0.927 121.432 120.400 0.175 0.000 2.182 154 K HA 0.561 4.881 4.320 0.001 0.000 0.262 154 K C -0.930 175.746 176.600 0.126 0.000 0.957 154 K CA -0.772 55.583 56.287 0.113 0.000 0.842 154 K CB 1.750 34.285 32.500 0.059 0.000 1.099 154 K HN 0.502 nan 8.250 nan 0.000 0.438 155 T N 3.550 118.170 114.554 0.111 0.000 2.744 155 T HA 0.435 4.786 4.350 0.001 0.000 0.291 155 T C -0.038 174.717 174.700 0.092 0.000 0.957 155 T CA -0.424 61.748 62.100 0.119 0.000 1.002 155 T CB 0.127 69.096 68.868 0.168 0.000 0.919 155 T HN 0.330 nan 8.240 nan 0.000 0.468 156 I N 3.513 124.127 120.570 0.074 0.000 2.545 156 I HA 0.387 4.557 4.170 0.001 0.000 0.292 156 I C -0.752 175.321 176.117 -0.074 0.000 1.040 156 I CA -1.216 60.090 61.300 0.008 0.000 1.068 156 I CB 2.176 40.168 38.000 -0.013 0.000 1.251 156 I HN 0.370 nan 8.210 nan 0.000 0.424 157 L N 6.736 127.853 121.223 -0.176 0.000 2.261 157 L HA 0.353 4.693 4.340 0.001 0.000 0.289 157 L C 0.159 176.762 176.870 -0.445 0.000 1.059 157 L CA 0.210 54.751 54.840 -0.500 0.000 0.816 157 L CB 0.302 42.107 42.059 -0.423 0.000 1.191 157 L HN 0.480 nan 8.230 nan 0.000 0.431 158 E N 2.813 122.707 120.200 -0.511 0.000 2.390 158 E HA 0.112 4.462 4.350 0.001 0.000 0.261 158 E C -0.061 176.308 176.600 -0.385 0.000 1.076 158 E CA -0.382 55.807 56.400 -0.353 0.000 0.905 158 E CB 0.473 30.000 29.700 -0.288 0.000 0.984 158 E HN 0.643 nan 8.360 nan 0.000 0.427 159 S N 4.265 119.809 115.700 -0.259 0.000 2.946 159 S HA 0.011 4.481 4.470 0.001 0.000 0.349 159 S C -1.590 172.855 174.600 -0.257 0.000 1.189 159 S CA -0.714 57.350 58.200 -0.226 0.000 1.285 159 S CB -0.667 62.448 63.200 -0.140 0.000 1.010 159 S HN 0.369 nan 8.310 nan 0.000 0.538 160 P HA 0.390 nan 4.420 nan 0.000 0.277 160 P C 0.026 177.242 177.300 -0.139 0.000 1.271 160 P CA -0.410 62.500 63.100 -0.316 0.000 0.795 160 P CB 0.976 32.330 31.700 -0.576 0.000 1.101 161 T N -3.597 110.913 114.554 -0.073 0.000 2.669 161 T HA 0.299 4.650 4.350 0.001 0.000 0.283 161 T C 0.453 175.172 174.700 0.032 0.000 1.019 161 T CA -0.433 61.659 62.100 -0.014 0.000 1.039 161 T CB 0.565 69.421 68.868 -0.019 0.000 1.374 161 T HN 0.396 nan 8.240 nan 0.000 0.523 162 D N -0.573 119.850 120.400 0.039 0.000 2.340 162 D HA 0.118 4.758 4.640 0.001 0.000 0.220 162 D C 1.010 177.344 176.300 0.057 0.000 1.039 162 D CA 0.139 54.174 54.000 0.058 0.000 0.866 162 D CB 0.103 40.929 40.800 0.044 0.000 0.913 162 D HN 0.342 nan 8.370 nan 0.000 0.523 163 K N 0.021 120.446 120.400 0.042 0.000 2.435 163 K HA 0.158 4.478 4.320 0.001 0.000 0.199 163 K C 0.507 177.132 176.600 0.043 0.000 1.153 163 K CA 0.314 56.629 56.287 0.046 0.000 0.974 163 K CB 1.273 33.794 32.500 0.035 0.000 0.997 163 K HN 0.416 nan 8.250 nan 0.000 0.547 164 K N -0.366 120.043 120.400 0.016 0.000 2.523 164 K HA 0.602 4.922 4.320 0.001 0.000 0.257 164 K C -1.224 175.331 176.600 -0.075 0.000 0.932 164 K CA -0.866 55.417 56.287 -0.007 0.000 0.812 164 K CB 2.657 35.149 32.500 -0.014 0.000 1.326 164 K HN -0.191 nan 8.250 nan 0.000 0.433 165 V N 0.408 120.257 119.914 -0.108 0.000 3.087 165 V HA 0.903 5.023 4.120 0.001 0.000 0.306 165 V C -1.267 174.622 176.094 -0.342 0.000 1.187 165 V CA 0.146 62.261 62.300 -0.308 0.000 0.999 165 V CB 2.125 33.771 31.823 -0.296 0.000 1.049 165 V HN 1.146 nan 8.190 nan 0.000 0.431 166 G N 3.558 111.975 108.800 -0.638 0.000 2.646 166 G HA2 0.590 4.551 3.960 0.001 0.000 0.291 166 G HA3 0.590 4.551 3.960 0.001 0.000 0.291 166 G C -2.055 172.414 174.900 -0.718 0.000 1.445 166 G CA -0.548 44.286 45.100 -0.443 0.000 0.814 166 G HN 0.717 nan 8.290 nan 0.000 0.495 167 W N 0.180 121.306 121.300 -0.289 0.000 2.882 167 W HA 0.647 5.307 4.660 0.001 0.000 0.345 167 W C -0.447 175.953 176.519 -0.197 0.000 1.125 167 W CA -0.807 56.289 57.345 -0.416 0.000 1.167 167 W CB 2.762 31.569 29.460 -1.088 0.000 1.431 167 W HN 0.701 nan 8.180 nan 0.000 0.543 168 K N -0.018 120.430 120.400 0.079 0.000 2.553 168 K HA 0.582 4.902 4.320 0.001 0.000 0.250 168 K C -1.738 174.930 176.600 0.113 0.000 0.953 168 K CA -0.793 55.558 56.287 0.106 0.000 0.800 168 K CB 1.785 34.321 32.500 0.059 0.000 1.243 168 K HN 0.125 nan 8.250 nan 0.000 0.435 169 V N 4.518 124.511 119.914 0.133 0.000 2.294 169 V HA 0.286 4.407 4.120 0.001 0.000 0.272 169 V C -0.248 176.058 176.094 0.354 0.000 1.027 169 V CA -0.721 61.643 62.300 0.106 0.000 0.823 169 V CB 0.048 31.647 31.823 -0.373 0.000 1.030 169 V HN 0.772 nan 8.190 nan 0.000 0.457 170 I N 1.707 122.467 120.570 0.316 0.000 2.437 170 I HA 0.602 4.772 4.170 0.001 0.000 0.298 170 I C -0.340 175.933 176.117 0.260 0.000 0.984 170 I CA -0.659 60.827 61.300 0.310 0.000 1.214 170 I CB 0.814 38.907 38.000 0.155 0.000 1.365 170 I HN 0.416 nan 8.210 nan 0.000 0.469 171 F N 5.293 125.245 119.950 0.003 0.000 2.578 171 F HA 0.147 4.674 4.527 0.001 0.000 0.376 171 F C 1.048 176.743 175.800 -0.176 0.000 1.085 171 F CA 0.493 58.208 58.000 -0.475 0.000 1.260 171 F CB 0.398 39.362 39.000 -0.060 0.000 1.095 171 F HN 0.836 nan 8.300 nan 0.000 0.573 172 N N 3.032 121.130 118.700 -1.003 0.000 2.523 172 N HA 0.102 4.843 4.740 0.001 0.000 0.209 172 N C -1.083 174.048 175.510 -0.633 0.000 1.039 172 N CA 1.044 53.766 53.050 -0.548 0.000 1.002 172 N CB 0.064 38.343 38.487 -0.345 0.000 1.270 172 N HN 0.807 nan 8.380 nan 0.000 0.481 173 N N -1.114 117.034 118.700 -0.921 0.000 3.185 173 N HA 0.281 5.021 4.740 0.001 0.000 0.238 173 N C -1.650 173.637 175.510 -0.372 0.000 1.451 173 N CA -0.686 52.096 53.050 -0.446 0.000 0.888 173 N CB 1.288 39.697 38.487 -0.130 0.000 1.413 173 N HN 0.206 nan 8.380 nan 0.000 0.511 174 M N 0.390 119.988 119.600 -0.002 0.000 2.520 174 M HA 0.510 4.991 4.480 0.001 0.000 0.280 174 M C -1.795 174.544 176.300 0.064 0.000 1.232 174 M CA -0.847 54.492 55.300 0.065 0.000 0.892 174 M CB 2.177 34.936 32.600 0.265 0.000 1.728 174 M HN 0.381 nan 8.290 nan 0.000 0.475 175 V N 3.639 123.582 119.914 0.049 0.000 2.461 175 V HA 0.305 4.426 4.120 0.001 0.000 0.275 175 V C -0.176 175.987 176.094 0.116 0.000 1.047 175 V CA -0.448 61.874 62.300 0.036 0.000 0.955 175 V CB 1.057 32.879 31.823 -0.002 0.000 0.988 175 V HN 0.744 nan 8.190 nan 0.000 0.471 176 N N 4.562 123.375 118.700 0.189 0.000 2.511 176 N HA 0.206 4.946 4.740 0.001 0.000 0.249 176 N C -0.055 175.609 175.510 0.258 0.000 0.971 176 N CA -0.356 52.840 53.050 0.244 0.000 0.938 176 N CB 0.864 39.551 38.487 0.334 0.000 1.131 176 N HN 0.736 nan 8.380 nan 0.000 0.505 177 Q N 2.967 122.878 119.800 0.185 0.000 2.437 177 Q HA -0.306 4.034 4.340 0.001 0.000 0.354 177 Q C -0.314 175.785 176.000 0.165 0.000 1.402 177 Q CA 0.931 56.843 55.803 0.180 0.000 1.020 177 Q CB -1.592 27.286 28.738 0.233 0.000 1.220 177 Q HN 0.883 nan 8.270 nan 0.000 0.368 178 N N -3.202 115.501 118.700 0.004 0.000 2.900 178 N HA -0.215 4.526 4.740 0.001 0.000 0.240 178 N C -0.555 174.743 175.510 -0.353 0.000 0.953 178 N CA 1.214 54.130 53.050 -0.223 0.000 0.950 178 N CB -0.389 37.851 38.487 -0.412 0.000 1.102 178 N HN 0.545 nan 8.380 nan 0.000 0.593 179 W N 0.417 121.702 121.300 -0.024 0.000 2.762 179 W HA 0.561 5.222 4.660 0.000 0.000 0.355 179 W C 1.079 177.454 176.519 -0.240 0.000 1.124 179 W CA 0.863 58.164 57.345 -0.074 0.000 1.141 179 W CB 1.318 30.788 29.460 0.017 0.000 1.432 179 W HN 0.199 nan 8.180 nan 0.000 0.586 180 G N 1.464 110.140 108.800 -0.207 0.000 2.594 180 G HA2 -0.178 3.783 3.960 0.001 0.000 0.217 180 G HA3 -0.178 3.783 3.960 0.001 0.000 0.217 180 G C -2.452 172.225 174.900 -0.371 0.000 1.163 180 G CA -0.728 43.904 45.100 -0.780 0.000 1.074 180 G HN 0.351 nan 8.290 nan 0.000 0.589 181 P HA 0.584 nan 4.420 nan 0.000 0.274 181 P C -1.305 175.765 177.300 -0.384 0.000 1.237 181 P CA -0.068 62.853 63.100 -0.298 0.000 0.793 181 P CB 0.600 32.220 31.700 -0.135 0.000 0.977 182 Y N 0.078 120.380 120.300 0.004 0.000 2.487 182 Y HA 0.398 4.948 4.550 0.001 0.000 0.337 182 Y C 0.874 176.803 175.900 0.048 0.000 1.076 182 Y CA -0.360 57.737 58.100 -0.005 0.000 1.115 182 Y CB 1.546 39.953 38.460 -0.089 0.000 1.235 182 Y HN 0.429 nan 8.280 nan 0.000 0.468 183 D N -1.066 119.488 120.400 0.257 0.000 2.801 183 D HA 0.322 4.962 4.640 0.001 0.000 0.277 183 D C 0.314 176.763 176.300 0.249 0.000 1.125 183 D CA -0.887 53.303 54.000 0.318 0.000 1.102 183 D CB 0.601 41.536 40.800 0.226 0.000 1.400 183 D HN 0.377 nan 8.370 nan 0.000 0.601 184 R N -0.654 120.032 120.500 0.310 0.000 2.285 184 R HA 0.019 4.360 4.340 0.001 0.000 0.213 184 R C -0.099 176.346 176.300 0.241 0.000 1.068 184 R CA 0.920 57.188 56.100 0.280 0.000 1.004 184 R CB -0.090 30.409 30.300 0.332 0.000 0.873 184 R HN 0.451 nan 8.270 nan 0.000 0.467 185 D N -0.326 120.207 120.400 0.222 0.000 2.433 185 D HA 0.062 4.703 4.640 0.001 0.000 0.211 185 D C -0.242 176.223 176.300 0.274 0.000 1.114 185 D CA 0.113 54.243 54.000 0.218 0.000 0.837 185 D CB 0.559 41.455 40.800 0.161 0.000 0.984 185 D HN -0.124 nan 8.370 nan 0.000 0.505 186 S N 1.350 117.212 115.700 0.270 0.000 2.596 186 S HA -0.047 4.423 4.470 0.001 0.000 0.298 186 S C -0.372 174.435 174.600 0.345 0.000 1.255 186 S CA 0.120 58.496 58.200 0.293 0.000 1.083 186 S CB 0.526 63.929 63.200 0.338 0.000 0.837 186 S HN 0.297 nan 8.310 nan 0.000 0.499 187 W N 5.038 126.413 121.300 0.125 0.000 2.839 187 W HA 0.359 5.019 4.660 0.000 0.000 0.334 187 W C -1.085 175.497 176.519 0.106 0.000 1.064 187 W CA -0.686 56.721 57.345 0.103 0.000 1.236 187 W CB 1.406 30.915 29.460 0.081 0.000 1.405 187 W HN 0.505 nan 8.180 nan 0.000 0.478 188 N N 7.161 125.456 118.700 -0.675 0.000 2.354 188 N HA 0.272 5.012 4.740 0.001 0.000 0.287 188 N C -1.583 173.601 175.510 -0.544 0.000 1.016 188 N CA -1.755 51.081 53.050 -0.357 0.000 0.871 188 N CB 3.005 41.396 38.487 -0.160 0.000 1.299 188 N HN 0.120 nan 8.380 nan 0.000 0.482 189 P HA -0.118 nan 4.420 nan 0.000 0.218 189 P C 1.079 178.291 177.300 -0.146 0.000 1.146 189 P CA 1.000 64.088 63.100 -0.020 0.000 0.813 189 P CB 0.737 32.468 31.700 0.052 0.000 0.778 190 V N -2.132 117.634 119.914 -0.247 0.000 2.581 190 V HA -0.050 4.071 4.120 0.001 0.000 0.240 190 V C 2.036 177.733 176.094 -0.661 0.000 1.054 190 V CA 1.343 63.361 62.300 -0.470 0.000 1.076 190 V CB -1.041 30.407 31.823 -0.625 0.000 0.748 190 V HN -0.057 nan 8.190 nan 0.000 0.474 191 Y N 0.403 120.516 120.300 -0.311 0.000 2.449 191 Y HA 0.559 5.109 4.550 0.000 0.000 0.254 191 Y C 1.686 177.309 175.900 -0.460 0.000 1.140 191 Y CA 0.318 58.229 58.100 -0.315 0.000 1.272 191 Y CB 0.051 38.364 38.460 -0.245 0.000 1.114 191 Y HN 0.303 nan 8.280 nan 0.000 0.525 192 G N 1.281 109.655 108.800 -0.710 0.000 2.531 192 G HA2 -0.350 3.610 3.960 0.001 0.000 0.274 192 G HA3 -0.350 3.610 3.960 0.001 0.000 0.274 192 G C -0.309 174.087 174.900 -0.840 0.000 1.159 192 G CA -0.003 44.196 45.100 -1.502 0.000 0.969 192 G HN 0.340 nan 8.290 nan 0.000 0.554 193 N N 1.670 120.159 118.700 -0.351 0.000 2.426 193 N HA 0.370 5.111 4.740 0.001 0.000 0.257 193 N C 0.860 176.350 175.510 -0.033 0.000 1.002 193 N CA 0.015 53.051 53.050 -0.023 0.000 0.942 193 N CB 1.125 39.783 38.487 0.286 0.000 1.112 193 N HN 0.624 nan 8.380 nan 0.000 0.499 194 Q N 3.616 123.196 119.800 -0.367 0.000 2.280 194 Q HA 0.131 4.472 4.340 0.001 0.000 0.202 194 Q C 1.654 177.244 176.000 -0.683 0.000 0.903 194 Q CA -0.294 55.217 55.803 -0.486 0.000 0.948 194 Q CB 0.625 28.914 28.738 -0.749 0.000 1.058 194 Q HN 0.636 nan 8.270 nan 0.000 0.493 195 L N -0.119 120.698 121.223 -0.677 0.000 1.997 195 L HA -0.257 4.083 4.340 0.001 0.000 0.227 195 L C 0.751 177.011 176.870 -1.018 0.000 1.087 195 L CA 1.842 56.121 54.840 -0.935 0.000 0.797 195 L CB -0.016 41.265 42.059 -1.297 0.000 0.902 195 L HN 0.322 nan 8.230 nan 0.000 0.441 196 F N -1.444 117.985 119.950 -0.869 0.000 2.668 196 F HA 0.271 4.798 4.527 0.001 0.000 0.301 196 F C 0.814 176.643 175.800 0.048 0.000 1.106 196 F CA -0.381 57.379 58.000 -0.400 0.000 1.289 196 F CB -0.206 38.504 39.000 -0.484 0.000 1.006 196 F HN 0.036 nan 8.300 nan 0.000 0.535 197 M N 1.296 121.000 119.600 0.172 0.000 2.219 197 M HA 0.084 4.564 4.480 0.001 0.000 0.353 197 M C 1.368 177.677 176.300 0.016 0.000 1.304 197 M CA 0.271 55.633 55.300 0.104 0.000 1.115 197 M CB 1.030 33.650 32.600 0.034 0.000 1.664 197 M HN 0.188 nan 8.290 nan 0.000 0.459 198 K N 2.519 122.889 120.400 -0.049 0.000 2.099 198 K HA 0.047 4.367 4.320 0.001 0.000 0.203 198 K C 0.235 176.814 176.600 -0.035 0.000 1.047 198 K CA 1.365 57.641 56.287 -0.019 0.000 0.963 198 K CB 0.303 32.785 32.500 -0.030 0.000 0.759 198 K HN 0.857 nan 8.250 nan 0.000 0.451 199 T N -1.661 112.846 114.554 -0.078 0.000 2.893 199 T HA 0.382 4.733 4.350 0.001 0.000 0.291 199 T C 0.636 175.413 174.700 0.128 0.000 1.028 199 T CA -1.044 61.068 62.100 0.020 0.000 0.995 199 T CB 1.984 70.904 68.868 0.087 0.000 1.051 199 T HN -0.018 nan 8.240 nan 0.000 0.470 200 R N 2.203 122.773 120.500 0.117 0.000 2.092 200 R HA 0.017 4.357 4.340 0.001 0.000 0.231 200 R C 0.192 176.779 176.300 0.478 0.000 1.119 200 R CA 1.374 57.595 56.100 0.202 0.000 0.970 200 R CB -0.823 29.477 30.300 0.000 0.000 0.864 200 R HN 0.910 nan 8.270 nan 0.000 0.440 201 N N -1.236 117.748 118.700 0.473 0.000 2.423 201 N HA 0.095 4.835 4.740 0.001 0.000 0.262 201 N C -0.073 175.748 175.510 0.519 0.000 1.467 201 N CA 0.157 53.537 53.050 0.549 0.000 0.847 201 N CB -0.009 38.644 38.487 0.278 0.000 1.394 201 N HN 0.078 nan 8.380 nan 0.000 0.495 202 G N 0.434 109.535 108.800 0.503 0.000 2.554 202 G HA2 0.319 4.279 3.960 0.001 0.000 0.238 202 G HA3 0.319 4.279 3.960 0.001 0.000 0.238 202 G C 0.254 175.300 174.900 0.243 0.000 1.259 202 G CA -0.253 45.024 45.100 0.295 0.000 0.843 202 G HN 0.386 nan 8.290 nan 0.000 0.582 203 S N 2.150 117.888 115.700 0.063 0.000 2.955 203 S HA 0.557 5.027 4.470 0.001 0.000 0.294 203 S C 0.191 174.775 174.600 -0.028 0.000 1.198 203 S CA -0.653 57.501 58.200 -0.078 0.000 1.008 203 S CB 0.091 63.234 63.200 -0.095 0.000 1.279 203 S HN 0.875 nan 8.310 nan 0.000 0.508 204 M N -0.076 119.541 119.600 0.028 0.000 2.880 204 M HA 0.565 5.045 4.480 0.001 0.000 0.269 204 M C -1.806 174.542 176.300 0.079 0.000 1.248 204 M CA -0.670 54.647 55.300 0.028 0.000 0.821 204 M CB 0.867 33.478 32.600 0.017 0.000 1.650 204 M HN 0.229 nan 8.290 nan 0.000 0.479 205 K N 0.691 121.111 120.400 0.033 0.000 2.380 205 K HA 0.428 4.748 4.320 0.001 0.000 0.267 205 K C 1.253 177.859 176.600 0.010 0.000 0.990 205 K CA 0.508 56.829 56.287 0.055 0.000 0.946 205 K CB 0.684 33.201 32.500 0.027 0.000 0.937 205 K HN 0.742 nan 8.250 nan 0.000 0.491 206 A N 1.976 124.841 122.820 0.076 0.000 2.019 206 A HA -0.161 4.159 4.320 0.001 0.000 0.219 206 A C 2.035 179.474 177.584 -0.241 0.000 1.164 206 A CA 1.966 53.895 52.037 -0.180 0.000 0.644 206 A CB -0.552 18.521 19.000 0.122 0.000 0.805 206 A HN 0.797 nan 8.150 nan 0.000 0.449 207 A N -0.707 122.107 122.820 -0.009 0.000 2.168 207 A HA 0.007 4.327 4.320 0.001 0.000 0.215 207 A C 1.152 178.802 177.584 0.110 0.000 1.152 207 A CA 1.427 53.544 52.037 0.134 0.000 0.716 207 A CB -0.178 18.884 19.000 0.102 0.000 0.794 207 A HN 0.375 nan 8.150 nan 0.000 0.465 208 D N -1.264 119.111 120.400 -0.041 0.000 2.395 208 D HA 0.053 4.693 4.640 0.001 0.000 0.213 208 D C 0.652 176.863 176.300 -0.147 0.000 1.110 208 D CA 0.138 54.117 54.000 -0.036 0.000 0.835 208 D CB -0.009 40.775 40.800 -0.026 0.000 0.965 208 D HN 0.372 nan 8.370 nan 0.000 0.505 209 N N -0.145 118.311 118.700 -0.408 0.000 2.279 209 N HA 0.068 4.808 4.740 0.001 0.000 0.226 209 N C -0.940 174.263 175.510 -0.513 0.000 1.126 209 N CA -0.124 52.576 53.050 -0.585 0.000 0.846 209 N CB -0.004 37.780 38.487 -1.171 0.000 1.050 209 N HN -0.156 nan 8.380 nan 0.000 0.502 210 F N 0.267 120.174 119.950 -0.072 0.000 2.397 210 F HA 0.371 4.899 4.527 0.001 0.000 0.331 210 F C 0.437 176.298 175.800 0.101 0.000 1.090 210 F CA -1.190 56.841 58.000 0.052 0.000 1.065 210 F CB 0.686 39.721 39.000 0.057 0.000 1.184 210 F HN -0.131 nan 8.300 nan 0.000 0.499 211 L N 3.040 124.490 121.223 0.378 0.000 2.525 211 L HA 0.016 4.357 4.340 0.001 0.000 0.278 211 L C 0.282 177.293 176.870 0.237 0.000 1.218 211 L CA 0.115 55.117 54.840 0.271 0.000 0.878 211 L CB -0.177 42.063 42.059 0.302 0.000 1.127 211 L HN 0.492 nan 8.230 nan 0.000 0.492 212 D N 7.275 127.753 120.400 0.131 0.000 2.450 212 D HA 0.010 4.650 4.640 0.001 0.000 0.247 212 D C -1.584 174.691 176.300 -0.041 0.000 1.162 212 D CA -1.470 52.573 54.000 0.072 0.000 0.879 212 D CB 1.222 42.052 40.800 0.050 0.000 1.163 212 D HN 0.428 nan 8.370 nan 0.000 0.472 213 P HA -0.182 nan 4.420 nan 0.000 0.217 213 P C 0.657 177.832 177.300 -0.209 0.000 1.148 213 P CA 0.868 63.717 63.100 -0.417 0.000 0.828 213 P CB 0.325 31.827 31.700 -0.331 0.000 0.783 214 N N 0.104 118.750 118.700 -0.089 0.000 2.520 214 N HA -0.076 4.665 4.740 0.001 0.000 0.185 214 N C 1.230 176.727 175.510 -0.022 0.000 1.068 214 N CA 0.867 53.891 53.050 -0.043 0.000 0.911 214 N CB -0.250 38.228 38.487 -0.016 0.000 0.961 214 N HN 0.387 nan 8.380 nan 0.000 0.446 215 K N -0.245 120.144 120.400 -0.019 0.000 2.397 215 K HA 0.332 4.653 4.320 0.001 0.000 0.202 215 K C 0.055 176.676 176.600 0.035 0.000 1.022 215 K CA -0.190 56.109 56.287 0.019 0.000 1.141 215 K CB 1.004 33.530 32.500 0.044 0.000 0.857 215 K HN 0.015 nan 8.250 nan 0.000 0.514 216 A N 0.686 123.504 122.820 -0.003 0.000 2.435 216 A HA 0.403 4.723 4.320 0.001 0.000 0.296 216 A C -0.458 177.168 177.584 0.070 0.000 1.147 216 A CA -0.600 51.468 52.037 0.052 0.000 0.775 216 A CB 1.332 20.329 19.000 -0.005 0.000 1.340 216 A HN 0.035 nan 8.150 nan 0.000 0.427 217 S N 0.288 116.101 115.700 0.188 0.000 2.626 217 S HA 0.074 4.545 4.470 0.001 0.000 0.303 217 S C 1.547 176.246 174.600 0.165 0.000 1.256 217 S CA 0.391 58.732 58.200 0.236 0.000 1.069 217 S CB 0.005 63.487 63.200 0.470 0.000 0.807 217 S HN 1.773 nan 8.310 nan 0.000 0.500 218 S N 5.067 120.826 115.700 0.099 0.000 2.469 218 S HA -0.104 4.366 4.470 0.001 0.000 0.238 218 S C 1.547 176.193 174.600 0.077 0.000 0.998 218 S CA 0.838 59.069 58.200 0.052 0.000 0.957 218 S CB -0.417 62.797 63.200 0.023 0.000 0.764 218 S HN 0.672 nan 8.310 nan 0.000 0.514 219 L N 0.875 122.161 121.223 0.104 0.000 2.201 219 L HA 0.144 4.485 4.340 0.001 0.000 0.212 219 L C 2.378 179.436 176.870 0.314 0.000 1.105 219 L CA 1.106 55.979 54.840 0.056 0.000 0.775 219 L CB -0.662 41.222 42.059 -0.292 0.000 0.913 219 L HN 0.328 nan 8.230 nan 0.000 0.440 220 L N -1.478 119.982 121.223 0.393 0.000 2.083 220 L HA -0.192 4.148 4.340 0.001 0.000 0.209 220 L C 2.363 179.422 176.870 0.315 0.000 1.083 220 L CA 1.432 56.549 54.840 0.462 0.000 0.752 220 L CB -0.548 41.714 42.059 0.339 0.000 0.899 220 L HN 0.437 nan 8.230 nan 0.000 0.433 221 S N -2.485 113.307 115.700 0.153 0.000 2.650 221 S HA 0.027 4.498 4.470 0.001 0.000 0.182 221 S C 1.936 176.609 174.600 0.122 0.000 0.832 221 S CA 0.373 58.643 58.200 0.117 0.000 0.860 221 S CB -0.246 62.947 63.200 -0.011 0.000 0.818 221 S HN 0.099 nan 8.310 nan 0.000 0.600 222 S N 1.294 117.036 115.700 0.070 0.000 2.402 222 S HA 0.358 4.829 4.470 0.001 0.000 0.233 222 S C 1.133 175.774 174.600 0.069 0.000 1.030 222 S CA 1.067 59.298 58.200 0.052 0.000 1.003 222 S CB -1.089 62.118 63.200 0.012 0.000 0.813 222 S HN 1.348 nan 8.310 nan 0.000 0.477 223 G N 0.131 108.982 108.800 0.086 0.000 2.423 223 G HA2 0.053 4.014 3.960 0.001 0.000 0.684 223 G HA3 0.053 4.014 3.960 0.001 0.000 0.684 223 G C -1.121 173.712 174.900 -0.112 0.000 1.309 223 G CA -0.734 44.406 45.100 0.066 0.000 0.950 223 G HN 0.256 nan 8.290 nan 0.000 0.587 224 F N 0.996 120.627 119.950 -0.531 0.000 2.443 224 F HA 0.755 5.282 4.527 0.001 0.000 0.335 224 F C 0.319 175.879 175.800 -0.400 0.000 1.104 224 F CA -0.686 56.905 58.000 -0.682 0.000 1.013 224 F CB 2.261 40.407 39.000 -1.424 0.000 1.136 224 F HN 0.453 nan 8.300 nan 0.000 0.470 225 S N 7.524 122.497 115.700 -1.212 0.000 2.474 225 S HA 0.384 4.855 4.470 0.001 0.000 0.320 225 S C -2.579 171.177 174.600 -1.407 0.000 1.067 225 S CA -1.161 56.470 58.200 -0.947 0.000 1.127 225 S CB 0.669 63.547 63.200 -0.536 0.000 0.971 225 S HN 0.400 nan 8.310 nan 0.000 0.472 226 P HA 0.165 nan 4.420 nan 0.000 0.267 226 P C -0.339 176.335 177.300 -1.043 0.000 1.200 226 P CA 0.100 62.414 63.100 -1.309 0.000 0.772 226 P CB 0.395 31.555 31.700 -0.900 0.000 0.855 227 D N 1.942 121.595 120.400 -1.245 0.000 3.220 227 D HA 0.206 4.847 4.640 0.001 0.000 0.309 227 D C -1.356 174.641 176.300 -0.505 0.000 1.276 227 D CA -0.263 53.355 54.000 -0.637 0.000 0.736 227 D CB -0.558 40.002 40.800 -0.400 0.000 1.304 227 D HN 0.119 nan 8.370 nan 0.000 0.582 228 F N 0.691 120.397 119.950 -0.406 0.000 2.425 228 F HA 0.770 5.298 4.527 0.001 0.000 0.331 228 F C 0.865 176.462 175.800 -0.340 0.000 1.085 228 F CA -1.298 56.293 58.000 -0.682 0.000 1.028 228 F CB 1.833 39.886 39.000 -1.579 0.000 1.177 228 F HN 0.045 nan 8.300 nan 0.000 0.487 229 A N 1.564 124.423 122.820 0.065 0.000 2.350 229 A HA 0.808 5.128 4.320 0.001 0.000 0.324 229 A C -0.773 177.034 177.584 0.371 0.000 1.118 229 A CA -0.542 51.611 52.037 0.194 0.000 0.783 229 A CB 1.303 20.423 19.000 0.200 0.000 1.236 229 A HN 0.689 nan 8.150 nan 0.000 0.457 230 T N 1.280 116.026 114.554 0.319 0.000 2.881 230 T HA 0.513 4.863 4.350 0.001 0.000 0.290 230 T C -1.062 173.764 174.700 0.210 0.000 1.000 230 T CA -0.385 61.935 62.100 0.365 0.000 0.978 230 T CB 1.396 70.493 68.868 0.381 0.000 0.997 230 T HN 1.185 nan 8.240 nan 0.000 0.443 231 V N 5.418 125.436 119.914 0.174 0.000 2.448 231 V HA 0.699 4.819 4.120 0.001 0.000 0.295 231 V C -1.035 175.141 176.094 0.138 0.000 1.025 231 V CA -0.779 61.593 62.300 0.119 0.000 0.859 231 V CB 0.658 32.526 31.823 0.074 0.000 0.988 231 V HN 0.859 nan 8.190 nan 0.000 0.431 232 I N 6.495 127.170 120.570 0.175 0.000 2.378 232 I HA 0.477 4.647 4.170 0.001 0.000 0.291 232 I C 0.352 176.629 176.117 0.267 0.000 0.992 232 I CA -0.390 61.048 61.300 0.230 0.000 1.154 232 I CB 2.337 40.519 38.000 0.304 0.000 1.315 232 I HN 0.788 nan 8.210 nan 0.000 0.448 233 T N 3.375 118.004 114.554 0.125 0.000 2.902 233 T HA 0.749 5.100 4.350 0.001 0.000 0.283 233 T C -0.540 174.023 174.700 -0.229 0.000 1.009 233 T CA -0.748 61.359 62.100 0.011 0.000 1.051 233 T CB 2.058 70.938 68.868 0.020 0.000 0.999 233 T HN 0.430 nan 8.240 nan 0.000 0.474 234 M N 2.520 121.839 119.600 -0.467 0.000 2.326 234 M HA 0.392 4.872 4.480 0.001 0.000 0.292 234 M C -1.442 174.604 176.300 -0.423 0.000 1.081 234 M CA -0.809 54.061 55.300 -0.717 0.000 0.919 234 M CB 2.143 33.647 32.600 -1.826 0.000 1.634 234 M HN 0.782 nan 8.290 nan 0.000 0.451 235 D N 3.077 123.293 120.400 -0.307 0.000 2.348 235 D HA 0.192 4.832 4.640 0.001 0.000 0.253 235 D C 0.386 176.581 176.300 -0.175 0.000 1.161 235 D CA 0.205 54.090 54.000 -0.191 0.000 0.876 235 D CB 1.104 41.821 40.800 -0.138 0.000 1.160 235 D HN 0.761 nan 8.370 nan 0.000 0.459 236 R N 2.442 122.873 120.500 -0.114 0.000 2.285 236 R HA -0.063 4.277 4.340 0.001 0.000 0.213 236 R C 1.297 177.565 176.300 -0.054 0.000 1.068 236 R CA 0.860 56.918 56.100 -0.070 0.000 1.004 236 R CB 0.357 30.639 30.300 -0.031 0.000 0.873 236 R HN 0.364 nan 8.270 nan 0.000 0.467 237 K N -0.081 120.282 120.400 -0.061 0.000 2.358 237 K HA 0.199 4.520 4.320 0.001 0.000 0.197 237 K C 0.248 176.820 176.600 -0.046 0.000 1.025 237 K CA -0.138 56.123 56.287 -0.044 0.000 1.104 237 K CB 0.954 33.431 32.500 -0.038 0.000 0.855 237 K HN 0.028 nan 8.250 nan 0.000 0.531 238 A N 1.457 124.235 122.820 -0.069 0.000 2.540 238 A HA -0.025 4.295 4.320 0.001 0.000 0.239 238 A C 1.495 179.059 177.584 -0.034 0.000 1.061 238 A CA 0.330 52.330 52.037 -0.063 0.000 0.758 238 A CB 0.515 19.454 19.000 -0.102 0.000 0.991 238 A HN 0.221 nan 8.150 nan 0.000 0.502 239 S N 1.832 117.520 115.700 -0.019 0.000 2.365 239 S HA -0.175 4.295 4.470 0.001 0.000 0.221 239 S C 1.037 175.642 174.600 0.008 0.000 1.037 239 S CA 1.824 60.022 58.200 -0.004 0.000 1.060 239 S CB -0.480 62.720 63.200 0.000 0.000 0.974 239 S HN 0.807 nan 8.310 nan 0.000 0.427 240 K N 0.931 121.341 120.400 0.016 0.000 2.248 240 K HA 0.304 4.625 4.320 0.001 0.000 0.281 240 K C -0.365 176.273 176.600 0.064 0.000 1.054 240 K CA -0.586 55.727 56.287 0.042 0.000 0.903 240 K CB 1.035 33.565 32.500 0.050 0.000 1.077 240 K HN 0.149 nan 8.250 nan 0.000 0.474 241 Q N 2.284 122.146 119.800 0.104 0.000 2.211 241 Q HA 0.103 4.443 4.340 0.001 0.000 0.231 241 Q C -0.635 175.589 176.000 0.374 0.000 0.865 241 Q CA 0.267 56.189 55.803 0.197 0.000 0.997 241 Q CB 0.623 29.456 28.738 0.158 0.000 1.101 241 Q HN 0.663 nan 8.270 nan 0.000 0.468 242 Q N -0.010 119.958 119.800 0.281 0.000 2.356 242 Q HA 0.491 4.832 4.340 0.001 0.000 0.270 242 Q C -0.965 175.190 176.000 0.259 0.000 1.058 242 Q CA -0.241 55.705 55.803 0.239 0.000 0.802 242 Q CB 2.272 31.080 28.738 0.117 0.000 1.303 242 Q HN -0.060 nan 8.270 nan 0.000 0.444 243 T N 1.813 116.520 114.554 0.255 0.000 2.886 243 T HA 0.444 4.794 4.350 0.001 0.000 0.292 243 T C -0.735 174.051 174.700 0.143 0.000 1.012 243 T CA -0.883 61.367 62.100 0.250 0.000 0.982 243 T CB 1.047 70.187 68.868 0.454 0.000 1.018 243 T HN 0.372 nan 8.240 nan 0.000 0.451 244 N N 1.810 120.584 118.700 0.123 0.000 2.456 244 N HA 0.692 5.432 4.740 0.001 0.000 0.296 244 N C -1.023 174.556 175.510 0.116 0.000 1.102 244 N CA -0.570 52.540 53.050 0.100 0.000 0.924 244 N CB 1.865 40.400 38.487 0.078 0.000 1.186 244 N HN 0.652 nan 8.380 nan 0.000 0.492 245 I N 0.239 120.887 120.570 0.129 0.000 2.692 245 I HA 0.241 4.411 4.170 0.001 0.000 0.293 245 I C -1.511 174.719 176.117 0.187 0.000 1.200 245 I CA -0.654 60.731 61.300 0.141 0.000 1.036 245 I CB 1.861 39.933 38.000 0.120 0.000 1.258 245 I HN 0.276 nan 8.210 nan 0.000 0.421 246 D N 7.105 127.603 120.400 0.163 0.000 2.193 246 D HA 0.409 5.049 4.640 0.001 0.000 0.244 246 D C -0.818 175.612 176.300 0.218 0.000 1.064 246 D CA -0.147 53.960 54.000 0.179 0.000 0.845 246 D CB 2.840 43.711 40.800 0.118 0.000 1.148 246 D HN 0.117 nan 8.370 nan 0.000 0.464 247 V N 3.383 123.472 119.914 0.292 0.000 2.409 247 V HA 0.371 4.492 4.120 0.001 0.000 0.291 247 V C -0.196 176.090 176.094 0.319 0.000 1.020 247 V CA -0.694 61.801 62.300 0.325 0.000 0.848 247 V CB 1.501 33.563 31.823 0.398 0.000 0.990 247 V HN 0.342 nan 8.190 nan 0.000 0.430 248 I N 5.287 126.052 120.570 0.324 0.000 2.389 248 I HA 0.437 4.608 4.170 0.001 0.000 0.288 248 I C -0.649 175.731 176.117 0.439 0.000 0.999 248 I CA -0.281 61.204 61.300 0.309 0.000 1.129 248 I CB 1.404 39.523 38.000 0.197 0.000 1.288 248 I HN 0.449 nan 8.210 nan 0.000 0.444 249 Y N 4.679 125.073 120.300 0.158 0.000 2.330 249 Y HA 0.572 5.122 4.550 0.001 0.000 0.336 249 Y C 0.294 176.290 175.900 0.161 0.000 1.036 249 Y CA -0.553 57.659 58.100 0.186 0.000 1.125 249 Y CB 1.672 40.233 38.460 0.168 0.000 1.194 249 Y HN 0.540 nan 8.280 nan 0.000 0.469 250 E N 3.867 124.239 120.200 0.288 0.000 2.367 250 E HA 0.504 4.854 4.350 0.001 0.000 0.273 250 E C -1.647 175.061 176.600 0.180 0.000 0.903 250 E CA -1.136 55.383 56.400 0.200 0.000 0.764 250 E CB 2.092 31.879 29.700 0.145 0.000 1.252 250 E HN 0.672 nan 8.360 nan 0.000 0.446 251 R N 2.974 123.536 120.500 0.105 0.000 2.538 251 R HA 0.448 4.788 4.340 0.001 0.000 0.292 251 R C -1.888 174.388 176.300 -0.039 0.000 1.008 251 R CA -0.611 55.494 56.100 0.007 0.000 0.896 251 R CB 1.813 32.130 30.300 0.028 0.000 1.187 251 R HN 0.324 nan 8.270 nan 0.000 0.440 252 V N 5.195 125.042 119.914 -0.112 0.000 2.370 252 V HA 0.504 4.625 4.120 0.001 0.000 0.283 252 V C 0.027 176.008 176.094 -0.188 0.000 1.023 252 V CA -0.687 61.550 62.300 -0.105 0.000 0.857 252 V CB 1.431 33.193 31.823 -0.101 0.000 0.985 252 V HN 0.707 nan 8.190 nan 0.000 0.443 253 R N 2.559 122.993 120.500 -0.110 0.000 2.514 253 R HA 0.536 4.876 4.340 0.001 0.000 0.301 253 R C -1.142 175.015 176.300 -0.239 0.000 0.962 253 R CA -0.821 55.181 56.100 -0.164 0.000 0.882 253 R CB 1.708 32.043 30.300 0.058 0.000 1.143 253 R HN 0.623 nan 8.270 nan 0.000 0.452 254 D N 0.405 120.404 120.400 -0.668 0.000 2.388 254 D HA 0.147 4.787 4.640 0.001 0.000 0.254 254 D C -0.849 175.338 176.300 -0.187 0.000 1.111 254 D CA -0.046 53.606 54.000 -0.580 0.000 0.993 254 D CB 1.059 41.294 40.800 -0.942 0.000 1.118 254 D HN 0.301 nan 8.370 nan 0.000 0.502 255 D N 0.072 120.501 120.400 0.049 0.000 2.471 255 D HA 0.142 4.783 4.640 0.001 0.000 0.245 255 D C -1.585 174.999 176.300 0.473 0.000 1.116 255 D CA -0.541 53.639 54.000 0.300 0.000 0.853 255 D CB 0.226 41.060 40.800 0.057 0.000 1.123 255 D HN 0.250 nan 8.370 nan 0.000 0.540 256 Y N 3.884 124.469 120.300 0.475 0.000 2.434 256 Y HA 0.319 4.870 4.550 0.001 0.000 0.341 256 Y C -0.519 175.622 175.900 0.403 0.000 0.965 256 Y CA -0.584 57.784 58.100 0.447 0.000 1.205 256 Y CB 0.638 39.400 38.460 0.504 0.000 1.121 256 Y HN 0.205 nan 8.280 nan 0.000 0.507 257 Q N 6.689 126.484 119.800 -0.008 0.000 2.256 257 Q HA 0.446 4.786 4.340 0.001 0.000 0.257 257 Q C -1.154 174.802 176.000 -0.073 0.000 0.936 257 Q CA -0.624 55.209 55.803 0.050 0.000 0.903 257 Q CB 2.769 31.561 28.738 0.089 0.000 1.263 257 Q HN 0.794 nan 8.270 nan 0.000 0.440 258 L N 3.451 124.724 121.223 0.083 0.000 2.346 258 L HA 0.541 4.881 4.340 0.001 0.000 0.274 258 L C -0.439 176.636 176.870 0.342 0.000 1.007 258 L CA -0.797 54.077 54.840 0.057 0.000 0.818 258 L CB 1.620 43.476 42.059 -0.337 0.000 1.284 258 L HN 0.690 nan 8.230 nan 0.000 0.424 259 H N 1.132 120.395 119.070 0.321 0.000 3.085 259 H HA 0.123 4.679 4.556 0.001 0.000 0.356 259 H C -1.941 173.575 175.328 0.312 0.000 1.178 259 H CA -0.878 55.380 56.048 0.350 0.000 1.214 259 H CB 0.938 30.800 29.762 0.166 0.000 1.881 259 H HN 0.742 nan 8.280 nan 0.000 0.538 260 W N 4.842 126.002 121.300 -0.234 0.000 2.218 260 W HA 0.220 4.881 4.660 0.001 0.000 0.326 260 W C -0.179 176.073 176.519 -0.445 0.000 1.276 260 W CA 0.530 57.462 57.345 -0.688 0.000 1.210 260 W CB 1.329 30.319 29.460 -0.783 0.000 1.143 260 W HN 0.810 nan 8.180 nan 0.000 0.563 261 T N 0.958 114.896 114.554 -1.026 0.000 3.308 261 T HA 0.131 4.481 4.350 0.001 0.000 0.270 261 T C 0.981 175.255 174.700 -0.711 0.000 0.992 261 T CA 0.273 61.970 62.100 -0.671 0.000 0.931 261 T CB -0.310 68.208 68.868 -0.583 0.000 1.142 261 T HN 0.865 nan 8.240 nan 0.000 0.525 262 S N -0.162 115.035 115.700 -0.839 0.000 2.524 262 S HA -0.310 4.161 4.470 0.001 0.000 0.254 262 S C 1.199 175.536 174.600 -0.440 0.000 1.258 262 S CA 2.484 60.474 58.200 -0.350 0.000 1.448 262 S CB -2.640 60.460 63.200 -0.166 0.000 1.806 262 S HN 1.442 nan 8.310 nan 0.000 0.630 263 T N -1.797 112.130 114.554 -1.045 0.000 3.100 263 T HA 0.365 4.715 4.350 0.001 0.000 0.255 263 T C 0.048 174.025 174.700 -1.204 0.000 0.893 263 T CA 0.507 62.158 62.100 -0.748 0.000 0.882 263 T CB -0.037 68.570 68.868 -0.434 0.000 1.266 263 T HN 1.234 nan 8.240 nan 0.000 0.528 264 N N -0.694 116.982 118.700 -1.706 0.000 2.927 264 N HA 0.244 4.985 4.740 0.001 0.000 0.248 264 N C -1.896 172.943 175.510 -1.118 0.000 1.443 264 N CA -0.806 51.486 53.050 -1.262 0.000 0.870 264 N CB 0.590 38.712 38.487 -0.608 0.000 1.444 264 N HN 0.285 nan 8.380 nan 0.000 0.519 265 W N 0.660 121.793 121.300 -0.277 0.000 2.316 265 W HA 0.464 5.125 4.660 0.001 0.000 0.311 265 W C 0.686 177.074 176.519 -0.218 0.000 1.217 265 W CA -0.390 56.869 57.345 -0.144 0.000 1.199 265 W CB 1.032 30.516 29.460 0.039 0.000 1.202 265 W HN 0.359 nan 8.180 nan 0.000 0.528 266 K N 2.157 122.506 120.400 -0.084 0.000 2.324 266 K HA 0.741 5.061 4.320 0.001 0.000 0.253 266 K C -0.224 176.393 176.600 0.029 0.000 0.932 266 K CA -0.691 55.520 56.287 -0.127 0.000 0.799 266 K CB 1.448 33.798 32.500 -0.248 0.000 1.154 266 K HN 0.643 nan 8.250 nan 0.000 0.425 267 G N 0.974 109.762 108.800 -0.020 0.000 2.481 267 G HA2 0.593 4.553 3.960 0.001 0.000 0.315 267 G HA3 0.593 4.553 3.960 0.001 0.000 0.315 267 G C -1.052 173.890 174.900 0.070 0.000 1.231 267 G CA -0.627 44.434 45.100 -0.064 0.000 0.968 267 G HN 0.590 nan 8.290 nan 0.000 0.482 268 T N -1.524 113.067 114.554 0.062 0.000 2.909 268 T HA 0.629 4.980 4.350 0.001 0.000 0.299 268 T C -0.984 173.875 174.700 0.264 0.000 1.073 268 T CA -1.016 61.255 62.100 0.286 0.000 0.999 268 T CB 2.251 71.273 68.868 0.257 0.000 1.098 268 T HN 0.509 nan 8.240 nan 0.000 0.477 269 N N 0.546 119.459 118.700 0.355 0.000 2.399 269 N HA 0.505 5.246 4.740 0.001 0.000 0.284 269 N C -1.281 174.372 175.510 0.238 0.000 1.025 269 N CA -0.397 52.895 53.050 0.403 0.000 0.885 269 N CB 1.870 40.657 38.487 0.500 0.000 1.339 269 N HN 0.727 nan 8.380 nan 0.000 0.487 270 T N 3.056 117.708 114.554 0.164 0.000 2.749 270 T HA 0.303 4.653 4.350 0.001 0.000 0.287 270 T C -0.218 174.461 174.700 -0.036 0.000 0.970 270 T CA -0.534 61.582 62.100 0.026 0.000 0.980 270 T CB 0.543 69.379 68.868 -0.054 0.000 0.924 270 T HN 0.316 nan 8.240 nan 0.000 0.456 271 K N 2.705 123.078 120.400 -0.044 0.000 2.322 271 K HA 0.196 4.516 4.320 0.001 0.000 0.283 271 K C -0.245 176.263 176.600 -0.154 0.000 1.042 271 K CA -0.580 55.655 56.287 -0.086 0.000 0.958 271 K CB 0.397 32.878 32.500 -0.032 0.000 0.984 271 K HN 0.560 nan 8.250 nan 0.000 0.473 272 D N 1.668 121.951 120.400 -0.196 0.000 2.689 272 D HA -0.189 4.451 4.640 0.001 0.000 0.237 272 D C 0.602 176.748 176.300 -0.257 0.000 1.148 272 D CA 0.911 54.798 54.000 -0.189 0.000 0.656 272 D CB -0.743 39.983 40.800 -0.124 0.000 1.050 272 D HN 0.623 nan 8.370 nan 0.000 0.426 273 K N -1.051 119.098 120.400 -0.419 0.000 2.097 273 K HA -0.083 4.238 4.320 0.001 0.000 0.205 273 K C 0.371 176.512 176.600 -0.764 0.000 1.050 273 K CA 1.001 56.843 56.287 -0.742 0.000 0.938 273 K CB 0.338 32.058 32.500 -1.299 0.000 0.718 273 K HN 0.263 nan 8.250 nan 0.000 0.442 274 W N 0.153 121.369 121.300 -0.140 0.000 2.819 274 W HA 0.295 4.955 4.660 0.001 0.000 0.337 274 W C -1.071 175.376 176.519 -0.119 0.000 1.077 274 W CA -0.744 56.525 57.345 -0.128 0.000 1.226 274 W CB 1.641 31.005 29.460 -0.160 0.000 1.419 274 W HN -0.292 nan 8.180 nan 0.000 0.502 275 T N 2.314 116.951 114.554 0.139 0.000 2.930 275 T HA 0.154 4.505 4.350 0.001 0.000 0.313 275 T C -0.715 174.024 174.700 0.066 0.000 1.019 275 T CA -0.551 61.588 62.100 0.065 0.000 1.004 275 T CB 0.954 69.841 68.868 0.031 0.000 0.987 275 T HN 0.091 nan 8.240 nan 0.000 0.456 276 D N 3.138 123.569 120.400 0.052 0.000 2.347 276 D HA 0.200 4.840 4.640 0.001 0.000 0.235 276 D C 0.264 176.602 176.300 0.063 0.000 1.149 276 D CA -0.284 53.741 54.000 0.043 0.000 0.850 276 D CB 1.337 42.151 40.800 0.024 0.000 1.061 276 D HN 0.308 nan 8.370 nan 0.000 0.487 277 R N 1.158 121.692 120.500 0.057 0.000 2.387 277 R HA 0.384 4.724 4.340 0.001 0.000 0.314 277 R C -0.977 175.362 176.300 0.065 0.000 0.958 277 R CA -0.524 55.620 56.100 0.073 0.000 0.846 277 R CB 1.134 31.471 30.300 0.061 0.000 1.147 277 R HN 0.236 nan 8.270 nan 0.000 0.447 278 S N 2.522 118.280 115.700 0.096 0.000 2.733 278 S HA 0.305 4.776 4.470 0.001 0.000 0.307 278 S C -1.258 173.396 174.600 0.090 0.000 1.127 278 S CA -0.455 57.784 58.200 0.064 0.000 1.097 278 S CB 1.251 64.477 63.200 0.043 0.000 1.003 278 S HN 0.597 nan 8.310 nan 0.000 0.477 279 S N 3.461 119.195 115.700 0.057 0.000 2.537 279 S HA 0.688 5.158 4.470 0.001 0.000 0.301 279 S C -0.981 173.632 174.600 0.022 0.000 1.092 279 S CA -0.458 57.785 58.200 0.071 0.000 1.048 279 S CB 1.428 64.666 63.200 0.065 0.000 1.053 279 S HN 0.824 nan 8.310 nan 0.000 0.501 280 E N 1.698 121.919 120.200 0.036 0.000 2.321 280 E HA 0.334 4.684 4.350 0.001 0.000 0.278 280 E C -1.247 175.308 176.600 -0.074 0.000 0.902 280 E CA -0.663 55.687 56.400 -0.084 0.000 0.758 280 E CB 1.484 31.068 29.700 -0.194 0.000 1.213 280 E HN 0.684 nan 8.360 nan 0.000 0.426 281 R N 3.605 124.017 120.500 -0.147 0.000 2.297 281 R HA 0.365 4.705 4.340 0.001 0.000 0.308 281 R C -1.519 174.665 176.300 -0.195 0.000 1.029 281 R CA -0.098 55.964 56.100 -0.062 0.000 0.929 281 R CB 0.588 30.870 30.300 -0.030 0.000 1.046 281 R HN 0.427 nan 8.270 nan 0.000 0.461 282 Y N 2.135 122.434 120.300 -0.002 0.000 2.509 282 Y HA 0.383 4.934 4.550 0.001 0.000 0.341 282 Y C -0.187 175.691 175.900 -0.036 0.000 1.038 282 Y CA -0.818 57.266 58.100 -0.028 0.000 1.089 282 Y CB 2.210 40.645 38.460 -0.042 0.000 1.241 282 Y HN 0.341 nan 8.280 nan 0.000 0.468 283 K N 3.446 123.906 120.400 0.101 0.000 2.235 283 K HA 0.565 4.886 4.320 0.001 0.000 0.266 283 K C -1.276 175.307 176.600 -0.029 0.000 0.980 283 K CA -0.423 55.883 56.287 0.032 0.000 0.849 283 K CB 1.597 34.102 32.500 0.007 0.000 1.098 283 K HN 0.524 nan 8.250 nan 0.000 0.445 284 I N 2.262 122.797 120.570 -0.058 0.000 2.330 284 I HA 0.106 4.277 4.170 0.001 0.000 0.289 284 I C -0.449 175.551 176.117 -0.196 0.000 1.001 284 I CA -0.527 60.660 61.300 -0.188 0.000 1.193 284 I CB 1.284 39.090 38.000 -0.323 0.000 1.345 284 I HN 0.519 nan 8.210 nan 0.000 0.461 285 D N 6.153 126.411 120.400 -0.237 0.000 2.460 285 D HA 0.143 4.783 4.640 0.001 0.000 0.232 285 D C 0.329 176.451 176.300 -0.297 0.000 1.079 285 D CA -0.464 53.433 54.000 -0.172 0.000 0.864 285 D CB 0.756 41.473 40.800 -0.138 0.000 1.048 285 D HN 0.392 nan 8.370 nan 0.000 0.523 286 W N 2.385 123.654 121.300 -0.052 0.000 2.525 286 W HA 0.033 4.693 4.660 0.001 0.000 0.259 286 W C 1.874 178.316 176.519 -0.130 0.000 1.253 286 W CA 0.072 57.383 57.345 -0.057 0.000 1.262 286 W CB 0.289 29.788 29.460 0.064 0.000 1.122 286 W HN 0.482 nan 8.180 nan 0.000 0.607 287 E N 0.055 120.294 120.200 0.064 0.000 2.140 287 E HA -0.061 4.289 4.350 0.001 0.000 0.191 287 E C 1.789 178.343 176.600 -0.077 0.000 0.973 287 E CA 0.741 57.150 56.400 0.015 0.000 0.829 287 E CB -0.060 29.657 29.700 0.029 0.000 0.781 287 E HN 0.203 nan 8.360 nan 0.000 0.466 288 K N 0.557 120.870 120.400 -0.145 0.000 2.400 288 K HA 0.031 4.351 4.320 0.001 0.000 0.194 288 K C -0.303 176.105 176.600 -0.320 0.000 1.033 288 K CA 0.186 56.369 56.287 -0.175 0.000 1.021 288 K CB 0.397 32.812 32.500 -0.141 0.000 0.808 288 K HN 0.005 nan 8.250 nan 0.000 0.505 289 E N 1.254 121.086 120.200 -0.613 0.000 2.271 289 E HA -0.200 4.151 4.350 0.001 0.000 0.223 289 E C -1.229 174.768 176.600 -1.006 0.000 1.223 289 E CA 0.529 56.154 56.400 -1.292 0.000 0.704 289 E CB -1.065 28.266 29.700 -0.615 0.000 1.194 289 E HN 0.358 nan 8.360 nan 0.000 0.375 290 E N 0.064 119.787 120.200 -0.795 0.000 2.340 290 E HA 0.597 4.948 4.350 0.001 0.000 0.273 290 E C -0.575 175.887 176.600 -0.229 0.000 0.891 290 E CA -0.737 55.517 56.400 -0.243 0.000 0.757 290 E CB 2.131 31.750 29.700 -0.134 0.000 1.231 290 E HN 0.069 nan 8.360 nan 0.000 0.439 291 M N 2.217 121.599 119.600 -0.364 0.000 2.326 291 M HA 0.399 4.879 4.480 0.001 0.000 0.306 291 M C -1.141 175.067 176.300 -0.152 0.000 1.054 291 M CA -0.269 54.750 55.300 -0.469 0.000 0.922 291 M CB 1.931 33.815 32.600 -1.194 0.000 1.632 291 M HN 0.733 nan 8.290 nan 0.000 0.436 292 T N 0.337 114.879 114.554 -0.019 0.000 2.865 292 T HA 0.789 5.140 4.350 0.001 0.000 0.294 292 T C -1.041 173.705 174.700 0.077 0.000 1.119 292 T CA -0.912 61.221 62.100 0.055 0.000 1.007 292 T CB 1.773 70.649 68.868 0.013 0.000 1.225 292 T HN 0.758 nan 8.240 nan 0.000 0.515 293 N N 0.000 118.700 118.700 -0.000 0.000 1.763 293 N HA 0.000 4.740 4.740 0.001 0.000 0.220 293 N CA 0.000 52.947 53.050 -0.172 0.000 0.885 293 N CB 0.000 38.232 38.487 -0.425 0.000 1.341 293 N HN 0.000 nan 8.380 nan 0.000 0.667