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 3ftq_1_D DATA FIRST_RESID 35 DATA SEQUENCE GFEFTLMVVG ESGLGKSTLI NSLFLTXXXX XXXXXXXXXX XERTVQIEAS DATA SEQUENCE TVEIEERGVK LRLTVVDTPG YGXAINCRDC FKTIISYIDE QFERYLHDES DATA SEQUENCE GXXXXHIIDN RVHCCFYFIS PFGHGLKPLD VAFMKAIHNK VNIVPVIAKA DATA SEQUENCE DTLTLKERER LKKRILDEIE EHSIKIYHLP DAXXXXXXXF KEQTRLLKAS DATA SEQUENCE IPFSVVGSNQ LIEAKGKKVR GRLYPWGVVE VENPEHNDFL KLRTMLITHM DATA SEQUENCE QDLQEVTQDL HYENFRSERL 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 35 G C 0.000 175.000 174.900 0.166 0.000 0.946 35 G CA 0.000 45.139 45.100 0.064 0.000 0.502 36 F N 1.928 121.896 119.950 0.030 0.000 2.562 36 F HA 0.750 5.277 4.527 0.000 0.000 0.319 36 F C -0.894 174.960 175.800 0.091 0.000 1.154 36 F CA -0.760 57.271 58.000 0.052 0.000 0.931 36 F CB 2.058 41.079 39.000 0.034 0.000 1.198 36 F HN 0.367 nan 8.300 nan 0.000 0.444 37 E N 6.046 125.978 120.200 -0.447 0.000 2.222 37 E HA 0.503 4.853 4.350 0.000 0.000 0.267 37 E C -1.807 174.637 176.600 -0.259 0.000 0.884 37 E CA -0.570 55.697 56.400 -0.223 0.000 0.764 37 E CB 2.524 32.195 29.700 -0.048 0.000 1.169 37 E HN 0.513 nan 8.360 nan 0.000 0.413 38 F N 1.096 120.944 119.950 -0.170 0.000 2.556 38 F HA 0.582 5.109 4.527 0.000 0.000 0.314 38 F C -0.979 174.847 175.800 0.044 0.000 1.106 38 F CA -0.309 57.705 58.000 0.022 0.000 0.911 38 F CB 2.114 41.111 39.000 -0.004 0.000 1.190 38 F HN 0.285 nan 8.300 nan 0.000 0.448 39 T N 6.578 120.743 114.554 -0.648 0.000 2.841 39 T HA 0.539 4.889 4.350 0.000 0.000 0.285 39 T C -1.690 172.542 174.700 -0.778 0.000 0.991 39 T CA -0.427 61.310 62.100 -0.606 0.000 0.966 39 T CB 1.413 69.936 68.868 -0.575 0.000 0.962 39 T HN 0.541 nan 8.240 nan 0.000 0.438 40 L N 4.080 125.029 121.223 -0.455 0.000 2.322 40 L HA 0.789 5.129 4.340 0.000 0.000 0.281 40 L C -0.726 175.916 176.870 -0.381 0.000 1.014 40 L CA -0.609 53.980 54.840 -0.419 0.000 0.815 40 L CB 1.467 43.367 42.059 -0.264 0.000 1.247 40 L HN 0.737 nan 8.230 nan 0.000 0.421 41 M N 4.502 123.875 119.600 -0.377 0.000 2.598 41 M HA 0.685 5.165 4.480 0.000 0.000 0.317 41 M C -1.681 174.496 176.300 -0.205 0.000 1.179 41 M CA -0.732 54.397 55.300 -0.286 0.000 0.936 41 M CB 1.974 34.422 32.600 -0.253 0.000 1.713 41 M HN 0.431 nan 8.290 nan 0.000 0.460 42 V N 4.038 123.862 119.914 -0.150 0.000 2.531 42 V HA 0.711 4.831 4.120 0.000 0.000 0.301 42 V C -1.095 174.913 176.094 -0.143 0.000 1.034 42 V CA -0.563 61.698 62.300 -0.065 0.000 0.865 42 V CB 2.060 33.833 31.823 -0.084 0.000 0.995 42 V HN 0.709 nan 8.190 nan 0.000 0.424 43 V N 3.441 123.278 119.914 -0.129 0.000 3.012 43 V HA 1.045 5.165 4.120 0.000 0.000 0.307 43 V C 0.220 175.991 176.094 -0.537 0.000 1.166 43 V CA 0.505 62.649 62.300 -0.260 0.000 0.974 43 V CB 2.098 33.818 31.823 -0.172 0.000 1.040 43 V HN 1.231 nan 8.190 nan 0.000 0.428 44 G N 2.871 111.309 108.800 -0.604 0.000 2.356 44 G HA2 0.251 4.211 3.960 0.000 0.000 0.288 44 G HA3 0.251 4.211 3.960 0.000 0.000 0.288 44 G C -0.967 173.689 174.900 -0.406 0.000 1.302 44 G CA -0.294 44.376 45.100 -0.716 0.000 0.887 44 G HN 0.908 nan 8.290 nan 0.000 0.521 45 E N 0.182 120.062 120.200 -0.533 0.000 2.415 45 E HA 0.412 4.763 4.350 0.000 0.000 0.262 45 E C 0.849 177.181 176.600 -0.447 0.000 1.038 45 E CA 0.359 56.240 56.400 -0.866 0.000 0.921 45 E CB 0.628 29.885 29.700 -0.739 0.000 0.950 45 E HN 0.669 nan 8.360 nan 0.000 0.438 46 S N 2.507 117.983 115.700 -0.373 0.000 2.568 46 S HA 0.293 4.763 4.470 0.000 0.000 0.282 46 S C 0.924 175.419 174.600 -0.174 0.000 1.338 46 S CA 0.709 58.785 58.200 -0.207 0.000 1.045 46 S CB 0.183 63.306 63.200 -0.129 0.000 0.873 46 S HN 1.015 nan 8.310 nan 0.000 0.516 47 G N 3.005 111.722 108.800 -0.138 0.000 2.148 47 G HA2 -0.186 3.774 3.960 0.000 0.000 0.254 47 G HA3 -0.186 3.774 3.960 0.000 0.000 0.254 47 G C 0.374 175.208 174.900 -0.111 0.000 0.981 47 G CA 0.427 45.464 45.100 -0.105 0.000 0.670 47 G HN 0.736 nan 8.290 nan 0.000 0.528 48 L N 0.073 121.215 121.223 -0.135 0.000 2.653 48 L HA 0.419 4.759 4.340 0.000 0.000 0.231 48 L C 1.966 178.816 176.870 -0.034 0.000 1.153 48 L CA 0.545 55.337 54.840 -0.081 0.000 0.933 48 L CB -0.074 41.962 42.059 -0.038 0.000 1.175 48 L HN 0.933 nan 8.230 nan 0.000 0.473 49 G N 0.439 109.179 108.800 -0.099 0.000 2.160 49 G HA2 -0.293 3.667 3.960 0.000 0.000 0.244 49 G HA3 -0.293 3.667 3.960 0.000 0.000 0.244 49 G C 0.951 175.739 174.900 -0.186 0.000 1.022 49 G CA 0.468 45.521 45.100 -0.079 0.000 0.741 49 G HN 0.368 nan 8.290 nan 0.000 0.508 50 K N 0.180 120.324 120.400 -0.427 0.000 1.985 50 K HA -0.049 4.271 4.320 0.000 0.000 0.210 50 K C 2.717 179.097 176.600 -0.368 0.000 1.047 50 K CA 1.697 57.531 56.287 -0.755 0.000 0.932 50 K CB -0.314 31.717 32.500 -0.782 0.000 0.716 50 K HN 0.351 nan 8.250 nan 0.000 0.439 51 S N 0.577 116.133 115.700 -0.240 0.000 2.359 51 S HA -0.176 4.294 4.470 0.000 0.000 0.224 51 S C 2.232 176.785 174.600 -0.079 0.000 1.035 51 S CA 2.082 60.198 58.200 -0.139 0.000 1.018 51 S CB -0.585 62.548 63.200 -0.112 0.000 0.876 51 S HN 0.596 nan 8.310 nan 0.000 0.448 52 T N 0.755 115.266 114.554 -0.071 0.000 2.915 52 T HA 0.036 4.386 4.350 0.000 0.000 0.269 52 T C 1.727 176.425 174.700 -0.003 0.000 1.071 52 T CA 0.929 63.008 62.100 -0.036 0.000 1.132 52 T CB -0.375 68.467 68.868 -0.042 0.000 0.878 52 T HN 0.245 nan 8.240 nan 0.000 0.479 53 L N -0.387 120.850 121.223 0.023 0.000 2.109 53 L HA 0.214 4.555 4.340 0.000 0.000 0.207 53 L C 2.323 179.296 176.870 0.171 0.000 1.086 53 L CA 0.921 55.838 54.840 0.128 0.000 0.760 53 L CB -0.484 41.733 42.059 0.264 0.000 0.910 53 L HN 0.173 nan 8.230 nan 0.000 0.437 54 I N 0.486 121.106 120.570 0.084 0.000 2.264 54 I HA -0.295 3.875 4.170 0.000 0.000 0.248 54 I C 1.979 178.169 176.117 0.122 0.000 1.111 54 I CA 1.326 62.670 61.300 0.074 0.000 1.382 54 I CB -0.779 37.195 38.000 -0.043 0.000 1.060 54 I HN 0.410 nan 8.210 nan 0.000 0.418 55 N N -0.877 117.886 118.700 0.105 0.000 2.220 55 N HA -0.084 4.656 4.740 0.000 0.000 0.182 55 N C 2.010 177.613 175.510 0.156 0.000 1.023 55 N CA 1.324 54.456 53.050 0.138 0.000 0.856 55 N CB -0.817 37.711 38.487 0.068 0.000 0.997 55 N HN 0.223 nan 8.380 nan 0.000 0.429 56 S N 0.403 116.162 115.700 0.097 0.000 2.423 56 S HA -0.105 4.366 4.470 0.000 0.000 0.238 56 S C 1.657 176.381 174.600 0.207 0.000 1.028 56 S CA 0.813 59.036 58.200 0.038 0.000 1.000 56 S CB -0.196 62.943 63.200 -0.102 0.000 0.797 56 S HN 0.282 nan 8.310 nan 0.000 0.487 57 L N -1.116 120.349 121.223 0.403 0.000 2.202 57 L HA 0.380 4.720 4.340 0.000 0.000 0.205 57 L C 1.641 178.778 176.870 0.444 0.000 1.083 57 L CA 1.434 56.614 54.840 0.566 0.000 0.790 57 L CB -0.261 42.073 42.059 0.459 0.000 0.942 57 L HN 0.367 nan 8.230 nan 0.000 0.452 58 F N -1.177 118.864 119.950 0.151 0.000 2.553 58 F HA 0.312 4.839 4.527 0.000 0.000 0.282 58 F C 0.984 176.825 175.800 0.067 0.000 1.089 58 F CA -0.137 57.922 58.000 0.099 0.000 1.411 58 F CB 0.388 39.437 39.000 0.082 0.000 1.125 58 F HN -0.224 nan 8.300 nan 0.000 0.610 59 L N 1.820 123.144 121.223 0.168 0.000 2.466 59 L HA 0.238 4.578 4.340 0.000 0.000 0.248 59 L C 0.064 176.943 176.870 0.016 0.000 1.240 59 L CA -0.107 54.766 54.840 0.055 0.000 1.180 59 L CB -0.586 41.522 42.059 0.081 0.000 1.413 59 L HN 0.039 nan 8.230 nan 0.000 0.406 77 R N 0.689 121.169 120.500 -0.034 0.000 2.679 77 R HA 0.311 4.651 4.340 0.000 0.000 0.269 77 R C -0.108 176.165 176.300 -0.046 0.000 1.076 77 R CA -0.149 55.926 56.100 -0.043 0.000 1.160 77 R CB 0.182 30.461 30.300 -0.035 0.000 1.054 77 R HN 0.432 nan 8.270 nan 0.000 0.507 78 T N 1.600 116.118 114.554 -0.059 0.000 2.739 78 T HA 0.163 4.513 4.350 0.000 0.000 0.298 78 T C 1.273 175.944 174.700 -0.048 0.000 0.929 78 T CA -0.381 61.682 62.100 -0.061 0.000 1.014 78 T CB 0.360 69.176 68.868 -0.086 0.000 0.914 78 T HN 0.252 nan 8.240 nan 0.000 0.509 79 V N 2.746 122.637 119.914 -0.037 0.000 3.650 79 V HA 0.134 4.254 4.120 0.000 0.000 0.271 79 V C 0.655 176.734 176.094 -0.024 0.000 1.281 79 V CA 0.180 62.464 62.300 -0.026 0.000 1.120 79 V CB -1.244 30.567 31.823 -0.020 0.000 0.856 79 V HN 0.951 nan 8.190 nan 0.000 0.443 80 Q N -1.231 118.549 119.800 -0.034 0.000 2.527 80 Q HA 0.479 4.820 4.340 0.000 0.000 0.280 80 Q C -1.222 174.744 176.000 -0.057 0.000 0.977 80 Q CA -1.036 54.746 55.803 -0.034 0.000 0.837 80 Q CB 1.454 30.178 28.738 -0.024 0.000 1.454 80 Q HN -0.007 nan 8.270 nan 0.000 0.387 81 I N 1.431 121.960 120.570 -0.069 0.000 2.826 81 I HA -0.011 4.160 4.170 0.000 0.000 0.295 81 I C -0.176 175.874 176.117 -0.112 0.000 1.213 81 I CA 0.994 62.216 61.300 -0.130 0.000 1.436 81 I CB -0.403 37.493 38.000 -0.175 0.000 1.348 81 I HN 0.753 nan 8.210 nan 0.000 0.570 82 E N 3.973 124.088 120.200 -0.142 0.000 2.263 82 E HA 0.631 4.981 4.350 0.000 0.000 0.268 82 E C -0.937 175.588 176.600 -0.125 0.000 0.884 82 E CA -0.629 55.711 56.400 -0.101 0.000 0.766 82 E CB 2.230 31.885 29.700 -0.076 0.000 1.196 82 E HN 0.743 nan 8.360 nan 0.000 0.416 83 A N 2.179 124.951 122.820 -0.081 0.000 2.312 83 A HA 0.686 5.006 4.320 0.000 0.000 0.326 83 A C -0.557 177.003 177.584 -0.041 0.000 1.172 83 A CA -0.514 51.477 52.037 -0.077 0.000 0.821 83 A CB 1.586 20.570 19.000 -0.027 0.000 1.166 83 A HN 0.361 nan 8.150 nan 0.000 0.493 84 S N 0.877 116.548 115.700 -0.048 0.000 2.561 84 S HA 0.702 5.172 4.470 0.000 0.000 0.303 84 S C -0.549 174.102 174.600 0.085 0.000 1.110 84 S CA -0.368 57.846 58.200 0.024 0.000 1.034 84 S CB 0.852 64.075 63.200 0.039 0.000 1.010 84 S HN 0.823 nan 8.310 nan 0.000 0.482 85 T N 3.342 117.978 114.554 0.137 0.000 2.863 85 T HA 0.621 4.971 4.350 0.000 0.000 0.285 85 T C -0.867 173.959 174.700 0.210 0.000 1.009 85 T CA -0.639 61.566 62.100 0.174 0.000 0.989 85 T CB 1.550 70.475 68.868 0.095 0.000 1.004 85 T HN 0.421 nan 8.240 nan 0.000 0.455 86 V N 2.330 122.392 119.914 0.247 0.000 2.487 86 V HA 0.510 4.630 4.120 0.000 0.000 0.298 86 V C -0.140 176.019 176.094 0.107 0.000 1.028 86 V CA -0.740 61.632 62.300 0.120 0.000 0.860 86 V CB 1.625 33.445 31.823 -0.006 0.000 0.991 86 V HN 0.920 nan 8.190 nan 0.000 0.427 87 E N 4.700 124.941 120.200 0.068 0.000 2.199 87 E HA 0.657 5.007 4.350 0.000 0.000 0.265 87 E C -1.577 175.048 176.600 0.042 0.000 0.882 87 E CA -0.616 55.823 56.400 0.065 0.000 0.759 87 E CB 1.746 31.481 29.700 0.059 0.000 1.148 87 E HN 0.665 nan 8.360 nan 0.000 0.412 88 I N 3.690 124.288 120.570 0.047 0.000 2.465 88 I HA 0.243 4.414 4.170 0.000 0.000 0.291 88 I C -0.423 175.713 176.117 0.031 0.000 1.014 88 I CA -0.644 60.673 61.300 0.028 0.000 1.093 88 I CB 1.858 39.869 38.000 0.019 0.000 1.267 88 I HN 0.480 nan 8.210 nan 0.000 0.431 89 E N 5.062 125.273 120.200 0.019 0.000 2.795 89 E HA 0.360 4.710 4.350 0.000 0.000 0.226 89 E C -0.883 175.721 176.600 0.005 0.000 1.088 89 E CA -0.649 55.760 56.400 0.015 0.000 0.812 89 E CB 1.396 31.106 29.700 0.016 0.000 1.328 89 E HN 0.566 nan 8.360 nan 0.000 0.410 90 E N 3.013 123.214 120.200 0.001 0.000 2.249 90 E HA 0.158 4.508 4.350 0.000 0.000 0.280 90 E C 0.305 176.901 176.600 -0.006 0.000 1.016 90 E CA -0.462 55.935 56.400 -0.005 0.000 0.830 90 E CB 0.630 30.324 29.700 -0.010 0.000 1.081 90 E HN 0.418 nan 8.360 nan 0.000 0.395 91 R N 2.018 122.514 120.500 -0.007 0.000 3.772 91 R HA -0.260 4.080 4.340 0.000 0.000 0.480 91 R C 1.082 177.380 176.300 -0.005 0.000 0.241 91 R CA 2.002 58.098 56.100 -0.007 0.000 1.508 91 R CB -1.706 28.587 30.300 -0.011 0.000 0.956 91 R HN 0.818 nan 8.270 nan 0.000 0.583 92 G N 0.417 109.213 108.800 -0.007 0.000 2.744 92 G HA2 0.180 4.141 3.960 0.000 0.000 0.211 92 G HA3 0.180 4.141 3.960 0.000 0.000 0.211 92 G C 0.561 175.458 174.900 -0.005 0.000 1.146 92 G CA 0.567 45.663 45.100 -0.006 0.000 0.787 92 G HN 0.544 nan 8.290 nan 0.000 0.534 93 V N -0.794 119.117 119.914 -0.006 0.000 2.479 93 V HA 0.429 4.549 4.120 0.000 0.000 0.281 93 V C -0.218 175.888 176.094 0.019 0.000 1.031 93 V CA -0.906 61.394 62.300 -0.000 0.000 1.038 93 V CB 0.799 32.613 31.823 -0.016 0.000 0.981 93 V HN 0.054 nan 8.190 nan 0.000 0.478 94 K N 4.705 125.128 120.400 0.038 0.000 2.292 94 K HA 0.536 4.856 4.320 0.000 0.000 0.270 94 K C -0.885 175.787 176.600 0.120 0.000 1.062 94 K CA -0.729 55.595 56.287 0.062 0.000 0.916 94 K CB 1.365 33.895 32.500 0.050 0.000 1.166 94 K HN 0.784 nan 8.250 nan 0.000 0.458 95 L N 3.865 125.162 121.223 0.124 0.000 2.295 95 L HA 0.439 4.779 4.340 0.000 0.000 0.285 95 L C -0.849 176.124 176.870 0.172 0.000 1.035 95 L CA -0.171 54.791 54.840 0.203 0.000 0.806 95 L CB 1.236 43.391 42.059 0.160 0.000 1.214 95 L HN 0.527 nan 8.230 nan 0.000 0.426 96 R N 5.493 126.112 120.500 0.199 0.000 2.435 96 R HA 0.622 4.962 4.340 0.000 0.000 0.308 96 R C -1.943 174.475 176.300 0.198 0.000 0.975 96 R CA -0.516 55.676 56.100 0.154 0.000 0.867 96 R CB 0.838 31.199 30.300 0.100 0.000 1.171 96 R HN 0.770 nan 8.270 nan 0.000 0.470 97 L N 3.884 125.256 121.223 0.248 0.000 2.319 97 L HA 0.448 4.788 4.340 0.000 0.000 0.281 97 L C -0.107 176.963 176.870 0.334 0.000 1.005 97 L CA -0.717 54.335 54.840 0.353 0.000 0.828 97 L CB 2.009 44.356 42.059 0.481 0.000 1.227 97 L HN 0.618 nan 8.230 nan 0.000 0.415 98 T N 2.183 116.818 114.554 0.135 0.000 2.841 98 T HA 0.707 5.057 4.350 0.000 0.000 0.283 98 T C -0.751 173.820 174.700 -0.215 0.000 1.000 98 T CA -0.526 61.566 62.100 -0.012 0.000 0.977 98 T CB 1.708 70.567 68.868 -0.015 0.000 0.979 98 T HN 0.180 nan 8.240 nan 0.000 0.446 99 V N 4.960 124.673 119.914 -0.335 0.000 2.409 99 V HA 0.499 4.619 4.120 0.000 0.000 0.291 99 V C -0.231 175.693 176.094 -0.283 0.000 1.020 99 V CA -0.810 61.240 62.300 -0.418 0.000 0.848 99 V CB 1.768 33.182 31.823 -0.681 0.000 0.990 99 V HN 0.858 nan 8.190 nan 0.000 0.430 100 V N 3.825 123.569 119.914 -0.284 0.000 2.294 100 V HA 0.332 4.452 4.120 0.000 0.000 0.272 100 V C -0.097 175.833 176.094 -0.274 0.000 1.027 100 V CA -0.433 61.688 62.300 -0.298 0.000 0.823 100 V CB 1.278 32.858 31.823 -0.404 0.000 1.030 100 V HN 0.847 nan 8.190 nan 0.000 0.457 101 D N 3.742 124.004 120.400 -0.229 0.000 2.255 101 D HA 0.474 5.114 4.640 0.000 0.000 0.249 101 D C 0.206 176.386 176.300 -0.200 0.000 1.078 101 D CA 0.140 54.021 54.000 -0.198 0.000 0.896 101 D CB 1.859 42.565 40.800 -0.157 0.000 1.194 101 D HN 0.677 nan 8.370 nan 0.000 0.429 102 T N 0.250 114.698 114.554 -0.177 0.000 2.893 102 T HA 0.633 4.983 4.350 0.000 0.000 0.291 102 T C -2.766 171.876 174.700 -0.097 0.000 1.028 102 T CA -1.941 60.080 62.100 -0.131 0.000 0.995 102 T CB 1.963 70.775 68.868 -0.093 0.000 1.051 102 T HN 0.126 nan 8.240 nan 0.000 0.470 103 P HA 0.291 nan 4.420 nan 0.000 0.271 103 P C 0.479 177.783 177.300 0.007 0.000 1.220 103 P CA 0.124 63.204 63.100 -0.033 0.000 0.768 103 P CB 0.389 32.082 31.700 -0.012 0.000 0.848 104 G N 2.805 111.584 108.800 -0.035 0.000 2.507 104 G HA2 0.434 4.394 3.960 0.000 0.000 0.271 104 G HA3 0.434 4.394 3.960 0.000 0.000 0.271 104 G C -0.683 174.246 174.900 0.048 0.000 1.189 104 G CA -0.577 44.501 45.100 -0.037 0.000 0.859 104 G HN 0.547 nan 8.290 nan 0.000 0.542 105 Y N -0.391 119.973 120.300 0.107 0.000 2.334 105 Y HA 0.693 5.244 4.550 0.001 0.000 0.325 105 Y C 0.703 176.653 175.900 0.084 0.000 1.308 105 Y CA -0.620 57.553 58.100 0.122 0.000 1.389 105 Y CB 0.861 39.450 38.460 0.215 0.000 1.328 105 Y HN 1.407 nan 8.280 nan 0.000 0.532 109 I N 2.394 122.998 120.570 0.057 0.000 2.436 109 I HA 0.247 4.417 4.170 0.000 0.000 0.289 109 I C -0.440 175.743 176.117 0.110 0.000 1.010 109 I CA -0.520 60.821 61.300 0.069 0.000 1.098 109 I CB 1.737 39.780 38.000 0.072 0.000 1.266 109 I HN 0.564 nan 8.210 nan 0.000 0.434 110 N N 4.053 122.793 118.700 0.068 0.000 2.518 110 N HA 0.070 4.810 4.740 0.000 0.000 0.283 110 N C 1.120 176.654 175.510 0.039 0.000 1.119 110 N CA -0.635 52.455 53.050 0.066 0.000 0.983 110 N CB 1.860 40.363 38.487 0.025 0.000 1.139 110 N HN 0.749 nan 8.380 nan 0.000 0.465 111 C N 3.349 122.668 119.300 0.032 0.000 2.403 111 C HA -0.120 4.341 4.460 0.000 0.000 0.277 111 C C 2.761 177.679 174.990 -0.120 0.000 1.248 111 C CA 0.957 59.921 59.018 -0.089 0.000 1.762 111 C CB -1.343 26.221 27.740 -0.293 0.000 2.014 111 C HN 0.979 nan 8.230 nan 0.000 0.486 112 R N 0.079 120.486 120.500 -0.153 0.000 2.066 112 R HA -0.091 4.249 4.340 0.000 0.000 0.232 112 R C 1.683 177.549 176.300 -0.723 0.000 1.131 112 R CA 2.150 57.993 56.100 -0.428 0.000 0.955 112 R CB -0.327 29.853 30.300 -0.200 0.000 0.851 112 R HN 0.526 nan 8.270 nan 0.000 0.432 113 D N -0.782 119.400 120.400 -0.363 0.000 2.269 113 D HA -0.129 4.511 4.640 0.000 0.000 0.208 113 D C 1.698 177.844 176.300 -0.256 0.000 0.963 113 D CA 0.565 54.392 54.000 -0.289 0.000 0.864 113 D CB -0.112 40.600 40.800 -0.147 0.000 0.936 113 D HN 0.249 nan 8.370 nan 0.000 0.505 114 C N 0.188 119.359 119.300 -0.216 0.000 2.476 114 C HA -0.051 4.409 4.460 0.000 0.000 0.278 114 C C 2.559 177.457 174.990 -0.154 0.000 1.274 114 C CA 0.357 59.324 59.018 -0.085 0.000 1.713 114 C CB -1.395 26.400 27.740 0.092 0.000 2.039 114 C HN 0.453 nan 8.230 nan 0.000 0.484 115 F N 1.121 120.841 119.950 -0.384 0.000 2.456 115 F HA 0.218 4.745 4.527 -0.000 0.000 0.298 115 F C 2.123 177.795 175.800 -0.212 0.000 1.104 115 F CA 0.891 58.563 58.000 -0.546 0.000 1.435 115 F CB -0.666 37.698 39.000 -1.060 0.000 1.078 115 F HN 0.061 nan 8.300 nan 0.000 0.546 116 K N 0.403 120.462 120.400 -0.568 0.000 2.025 116 K HA -0.149 4.171 4.320 0.000 0.000 0.207 116 K C 2.263 178.818 176.600 -0.076 0.000 1.049 116 K CA 1.811 57.924 56.287 -0.291 0.000 0.933 116 K CB -0.629 31.644 32.500 -0.379 0.000 0.714 116 K HN 0.344 nan 8.250 nan 0.000 0.438 117 T N 0.678 115.183 114.554 -0.081 0.000 3.007 117 T HA -0.014 4.336 4.350 0.000 0.000 0.270 117 T C 1.707 176.443 174.700 0.060 0.000 1.107 117 T CA 0.649 62.746 62.100 -0.005 0.000 1.118 117 T CB -0.022 68.837 68.868 -0.015 0.000 0.889 117 T HN 0.098 nan 8.240 nan 0.000 0.506 118 I N -0.184 120.436 120.570 0.083 0.000 2.494 118 I HA 0.119 4.289 4.170 0.000 0.000 0.250 118 I C 2.172 178.391 176.117 0.171 0.000 1.112 118 I CA 0.531 61.913 61.300 0.137 0.000 1.438 118 I CB -0.068 38.058 38.000 0.209 0.000 1.111 118 I HN 0.215 nan 8.210 nan 0.000 0.431 119 I N -0.006 120.671 120.570 0.179 0.000 2.208 119 I HA -0.329 3.841 4.170 0.000 0.000 0.245 119 I C 2.741 178.941 176.117 0.139 0.000 1.097 119 I CA 1.247 62.656 61.300 0.182 0.000 1.363 119 I CB -0.351 37.783 38.000 0.223 0.000 1.051 119 I HN 0.212 nan 8.210 nan 0.000 0.413 120 S N 0.244 116.012 115.700 0.113 0.000 2.359 120 S HA -0.306 4.164 4.470 0.000 0.000 0.222 120 S C 2.140 176.779 174.600 0.065 0.000 1.038 120 S CA 1.790 60.039 58.200 0.082 0.000 1.051 120 S CB -0.530 62.706 63.200 0.060 0.000 0.944 120 S HN 0.490 nan 8.310 nan 0.000 0.433 121 Y N 1.775 122.056 120.300 -0.033 0.000 2.114 121 Y HA -0.186 4.364 4.550 0.000 0.000 0.282 121 Y C 1.988 177.796 175.900 -0.153 0.000 1.165 121 Y CA 2.190 60.242 58.100 -0.081 0.000 1.148 121 Y CB -0.398 38.015 38.460 -0.079 0.000 0.972 121 Y HN 0.327 nan 8.280 nan 0.000 0.504 122 I N -0.106 120.492 120.570 0.047 0.000 2.226 122 I HA -0.309 3.861 4.170 0.000 0.000 0.245 122 I C 1.890 177.752 176.117 -0.424 0.000 1.100 122 I CA 1.593 62.760 61.300 -0.223 0.000 1.374 122 I CB -0.522 37.401 38.000 -0.128 0.000 1.057 122 I HN 0.213 nan 8.210 nan 0.000 0.413 123 D N 0.570 120.906 120.400 -0.108 0.000 2.178 123 D HA -0.208 4.433 4.640 0.000 0.000 0.202 123 D C 2.016 178.266 176.300 -0.082 0.000 0.974 123 D CA 1.143 55.158 54.000 0.025 0.000 0.841 123 D CB -0.117 40.793 40.800 0.183 0.000 0.953 123 D HN 0.449 nan 8.370 nan 0.000 0.478 124 E N 0.474 120.580 120.200 -0.157 0.000 2.110 124 E HA -0.189 4.161 4.350 0.000 0.000 0.193 124 E C 1.744 178.194 176.600 -0.250 0.000 0.988 124 E CA 1.072 57.363 56.400 -0.182 0.000 0.804 124 E CB 0.154 29.707 29.700 -0.245 0.000 0.745 124 E HN 0.081 nan 8.360 nan 0.000 0.458 125 Q N -0.492 119.050 119.800 -0.430 0.000 2.311 125 Q HA -0.069 4.271 4.340 0.000 0.000 0.203 125 Q C 2.002 177.831 176.000 -0.285 0.000 0.954 125 Q CA 0.930 56.481 55.803 -0.420 0.000 0.885 125 Q CB -0.224 28.166 28.738 -0.580 0.000 0.963 125 Q HN 0.449 nan 8.270 nan 0.000 0.471 126 F N 1.206 120.966 119.950 -0.316 0.000 2.084 126 F HA -0.172 4.355 4.527 0.000 0.000 0.296 126 F C 2.445 178.171 175.800 -0.124 0.000 1.111 126 F CA 0.683 58.445 58.000 -0.395 0.000 1.224 126 F CB 0.117 38.415 39.000 -1.169 0.000 0.991 126 F HN 0.094 nan 8.300 nan 0.000 0.471 127 E N 0.640 120.897 120.200 0.096 0.000 2.058 127 E HA -0.201 4.149 4.350 0.000 0.000 0.194 127 E C 2.149 178.889 176.600 0.233 0.000 0.997 127 E CA 1.421 57.972 56.400 0.252 0.000 0.801 127 E CB -0.117 29.704 29.700 0.201 0.000 0.746 127 E HN 0.171 nan 8.360 nan 0.000 0.450 128 R N -0.991 119.579 120.500 0.116 0.000 2.094 128 R HA -0.210 4.130 4.340 0.000 0.000 0.239 128 R C 2.420 178.814 176.300 0.157 0.000 1.137 128 R CA 1.712 57.866 56.100 0.089 0.000 0.943 128 R CB -0.733 29.563 30.300 -0.008 0.000 0.850 128 R HN 0.316 nan 8.270 nan 0.000 0.433 129 Y N 1.203 121.530 120.300 0.046 0.000 2.165 129 Y HA -0.248 4.303 4.550 0.000 0.000 0.286 129 Y C 2.146 178.138 175.900 0.153 0.000 1.155 129 Y CA 1.462 59.584 58.100 0.038 0.000 1.164 129 Y CB -0.161 38.250 38.460 -0.082 0.000 0.978 129 Y HN 0.010 nan 8.280 nan 0.000 0.513 130 L N -0.450 121.042 121.223 0.448 0.000 2.056 130 L HA -0.180 4.161 4.340 0.000 0.000 0.207 130 L C 2.189 179.183 176.870 0.208 0.000 1.078 130 L CA 2.144 57.234 54.840 0.416 0.000 0.749 130 L CB -1.056 41.316 42.059 0.522 0.000 0.901 130 L HN 0.335 nan 8.230 nan 0.000 0.433 131 H N -1.409 117.737 119.070 0.127 0.000 2.518 131 H HA -0.116 4.440 4.556 0.000 0.000 0.289 131 H C 1.379 176.710 175.328 0.005 0.000 1.051 131 H CA 1.471 57.556 56.048 0.061 0.000 1.280 131 H CB 0.328 30.124 29.762 0.056 0.000 1.380 131 H HN 0.408 nan 8.280 nan 0.000 0.566 132 D N -0.552 119.900 120.400 0.088 0.000 2.259 132 D HA -0.102 4.538 4.640 0.000 0.000 0.216 132 D C 1.969 178.205 176.300 -0.107 0.000 0.961 132 D CA 0.571 54.550 54.000 -0.035 0.000 0.878 132 D CB -0.171 40.549 40.800 -0.134 0.000 1.009 132 D HN 0.432 nan 8.370 nan 0.000 0.490 133 E N 0.052 120.156 120.200 -0.159 0.000 2.114 133 E HA -0.110 4.240 4.350 0.000 0.000 0.199 133 E C -0.288 176.281 176.600 -0.051 0.000 1.008 133 E CA 0.849 57.161 56.400 -0.147 0.000 0.810 133 E CB 0.239 29.933 29.700 -0.011 0.000 0.739 133 E HN 0.002 nan 8.360 nan 0.000 0.456 134 S N -0.807 114.877 115.700 -0.026 0.000 2.647 134 S HA 0.595 5.065 4.470 0.000 0.000 0.300 134 S C -0.282 174.293 174.600 -0.042 0.000 1.129 134 S CA -0.549 57.636 58.200 -0.025 0.000 1.029 134 S CB 1.954 65.149 63.200 -0.007 0.000 1.007 134 S HN 0.346 nan 8.310 nan 0.000 0.484 141 I N 2.640 123.265 120.570 0.092 0.000 2.436 141 I HA 0.123 4.293 4.170 0.000 0.000 0.289 141 I C 0.976 177.119 176.117 0.044 0.000 1.083 141 I CA 0.112 61.403 61.300 -0.015 0.000 1.372 141 I CB -0.273 37.649 38.000 -0.129 0.000 1.408 141 I HN 0.261 nan 8.210 nan 0.000 0.516 142 I N 5.305 125.890 120.570 0.024 0.000 2.471 142 I HA 0.033 4.203 4.170 0.000 0.000 0.294 142 I C 0.242 176.414 176.117 0.092 0.000 1.123 142 I CA 0.106 61.434 61.300 0.047 0.000 1.336 142 I CB -0.290 37.725 38.000 0.024 0.000 1.430 142 I HN 0.562 nan 8.210 nan 0.000 0.533 143 D N 5.535 126.015 120.400 0.134 0.000 2.295 143 D HA 0.132 4.772 4.640 0.000 0.000 0.248 143 D C 0.165 176.485 176.300 0.034 0.000 1.154 143 D CA -0.046 54.070 54.000 0.193 0.000 0.857 143 D CB 0.711 41.624 40.800 0.190 0.000 1.117 143 D HN 0.425 nan 8.370 nan 0.000 0.468 144 N N 1.928 120.605 118.700 -0.038 0.000 2.197 144 N HA 0.146 4.886 4.740 0.000 0.000 0.228 144 N C -0.498 174.795 175.510 -0.362 0.000 1.212 144 N CA -0.444 52.502 53.050 -0.174 0.000 0.883 144 N CB 0.545 38.950 38.487 -0.137 0.000 1.107 144 N HN 0.115 nan 8.380 nan 0.000 0.519 145 R N 0.611 120.836 120.500 -0.458 0.000 2.623 145 R HA 0.147 4.488 4.340 0.000 0.000 0.271 145 R C -0.298 175.406 176.300 -0.994 0.000 1.043 145 R CA -0.045 55.648 56.100 -0.678 0.000 1.083 145 R CB 0.535 30.519 30.300 -0.528 0.000 0.974 145 R HN -0.072 nan 8.270 nan 0.000 0.436 146 V N 4.888 124.342 119.914 -0.766 0.000 2.415 146 V HA 0.003 4.124 4.120 0.000 0.000 0.267 146 V C 0.613 176.291 176.094 -0.695 0.000 1.042 146 V CA 0.265 62.146 62.300 -0.698 0.000 1.000 146 V CB 0.415 31.985 31.823 -0.422 0.000 1.015 146 V HN 0.835 nan 8.190 nan 0.000 0.478 147 H N 1.991 120.708 119.070 -0.587 0.000 2.575 147 H HA 0.367 4.923 4.556 0.000 0.000 0.267 147 H C 0.467 175.531 175.328 -0.439 0.000 0.966 147 H CA 0.090 55.820 56.048 -0.531 0.000 1.165 147 H CB 0.632 29.974 29.762 -0.700 0.000 1.433 147 H HN 0.598 nan 8.280 nan 0.000 0.544 148 C N 0.461 119.513 119.300 -0.413 0.000 3.046 148 C HA 0.478 4.938 4.460 0.000 0.000 0.388 148 C C -1.336 173.418 174.990 -0.394 0.000 1.041 148 C CA -1.073 57.745 59.018 -0.333 0.000 1.241 148 C CB 0.413 28.005 27.740 -0.247 0.000 1.638 148 C HN 0.515 nan 8.230 nan 0.000 0.539 149 C N 6.973 126.115 119.300 -0.264 0.000 2.383 149 C HA 0.717 5.177 4.460 0.000 0.000 0.330 149 C C -0.945 174.067 174.990 0.037 0.000 1.168 149 C CA -0.523 58.398 59.018 -0.163 0.000 1.374 149 C CB -0.678 27.036 27.740 -0.042 0.000 2.014 149 C HN 0.745 nan 8.230 nan 0.000 0.439 150 F N 5.204 125.216 119.950 0.103 0.000 2.471 150 F HA 0.257 4.784 4.527 0.000 0.000 0.365 150 F C 0.186 176.118 175.800 0.219 0.000 1.095 150 F CA -0.273 57.830 58.000 0.172 0.000 1.174 150 F CB -0.030 39.125 39.000 0.258 0.000 1.105 150 F HN 0.638 nan 8.300 nan 0.000 0.535 151 Y N 4.451 124.908 120.300 0.260 0.000 2.425 151 Y HA 0.381 4.931 4.550 0.000 0.000 0.347 151 Y C -0.808 175.160 175.900 0.114 0.000 0.976 151 Y CA -0.769 57.412 58.100 0.134 0.000 1.190 151 Y CB 0.145 38.615 38.460 0.016 0.000 1.136 151 Y HN 0.347 nan 8.280 nan 0.000 0.517 152 F N 6.893 126.627 119.950 -0.359 0.000 2.424 152 F HA 0.359 4.886 4.527 0.000 0.000 0.356 152 F C -0.199 175.499 175.800 -0.170 0.000 1.110 152 F CA -0.388 57.490 58.000 -0.203 0.000 1.161 152 F CB 0.427 39.294 39.000 -0.222 0.000 1.115 152 F HN 0.303 nan 8.300 nan 0.000 0.507 153 I N 2.550 123.153 120.570 0.054 0.000 2.378 153 I HA 0.184 4.354 4.170 0.000 0.000 0.291 153 I C 0.163 176.295 176.117 0.024 0.000 0.992 153 I CA -0.736 60.623 61.300 0.099 0.000 1.154 153 I CB 1.756 39.819 38.000 0.104 0.000 1.315 153 I HN 0.481 nan 8.210 nan 0.000 0.448 154 S N 7.768 123.480 115.700 0.020 0.000 2.552 154 S HA 0.160 4.630 4.470 0.000 0.000 0.289 154 S C -1.275 173.297 174.600 -0.047 0.000 1.304 154 S CA -0.858 57.308 58.200 -0.057 0.000 1.063 154 S CB 0.629 63.806 63.200 -0.038 0.000 0.848 154 S HN 0.499 nan 8.310 nan 0.000 0.499 155 P HA 0.077 nan 4.420 nan 0.000 0.245 155 P C 0.520 177.916 177.300 0.160 0.000 1.212 155 P CA 0.434 63.510 63.100 -0.040 0.000 0.774 155 P CB -0.030 31.613 31.700 -0.096 0.000 0.999 156 F N 0.270 120.246 119.950 0.044 0.000 2.776 156 F HA 0.332 4.859 4.527 0.000 0.000 0.300 156 F C 1.817 177.653 175.800 0.061 0.000 1.116 156 F CA -0.767 57.260 58.000 0.044 0.000 1.375 156 F CB -0.875 38.149 39.000 0.040 0.000 1.109 156 F HN -0.156 nan 8.300 nan 0.000 0.585 157 G N -0.872 108.079 108.800 0.252 0.000 2.477 157 G HA2 0.170 4.130 3.960 0.000 0.000 0.304 157 G HA3 0.170 4.130 3.960 0.000 0.000 0.304 157 G C 0.626 175.653 174.900 0.211 0.000 1.175 157 G CA -0.235 45.000 45.100 0.225 0.000 0.907 157 G HN 0.385 nan 8.290 nan 0.000 0.509 158 H N -0.300 118.814 119.070 0.073 0.000 2.556 158 H HA 0.258 4.814 4.556 0.000 0.000 0.268 158 H C 0.823 176.179 175.328 0.047 0.000 0.996 158 H CA 0.879 56.959 56.048 0.054 0.000 1.157 158 H CB -0.021 29.768 29.762 0.046 0.000 1.355 158 H HN 0.844 nan 8.280 nan 0.000 0.597 159 G N 0.254 108.846 108.800 -0.347 0.000 2.564 159 G HA2 0.131 4.091 3.960 0.000 0.000 0.139 159 G HA3 0.131 4.091 3.960 0.000 0.000 0.139 159 G C -1.348 173.490 174.900 -0.103 0.000 1.147 159 G CA -0.437 44.406 45.100 -0.428 0.000 1.031 159 G HN 0.191 nan 8.290 nan 0.000 0.482 160 L N 1.244 122.429 121.223 -0.063 0.000 2.426 160 L HA 0.419 4.759 4.340 0.000 0.000 0.271 160 L C 0.873 177.849 176.870 0.177 0.000 1.169 160 L CA -0.366 54.510 54.840 0.059 0.000 0.836 160 L CB 0.991 43.035 42.059 -0.024 0.000 1.112 160 L HN 0.494 nan 8.230 nan 0.000 0.465 161 K N 3.456 123.959 120.400 0.171 0.000 2.355 161 K HA 0.098 4.418 4.320 0.000 0.000 0.270 161 K C -1.604 175.049 176.600 0.088 0.000 1.003 161 K CA -1.129 55.258 56.287 0.167 0.000 0.957 161 K CB 1.014 33.649 32.500 0.226 0.000 0.939 161 K HN 0.188 nan 8.250 nan 0.000 0.482 162 P HA -0.212 nan 4.420 nan 0.000 0.217 162 P C 0.668 177.968 177.300 -0.001 0.000 1.148 162 P CA 1.179 64.279 63.100 0.001 0.000 0.828 162 P CB 0.170 31.883 31.700 0.020 0.000 0.783 163 L N -0.856 120.397 121.223 0.050 0.000 2.179 163 L HA -0.094 4.246 4.340 0.000 0.000 0.208 163 L C 1.792 178.690 176.870 0.048 0.000 1.096 163 L CA 1.596 56.437 54.840 0.002 0.000 0.779 163 L CB -1.256 40.782 42.059 -0.034 0.000 0.922 163 L HN 0.045 nan 8.230 nan 0.000 0.443 164 D N 0.285 120.785 120.400 0.167 0.000 2.097 164 D HA -0.136 4.504 4.640 0.000 0.000 0.195 164 D C 2.347 178.622 176.300 -0.042 0.000 0.989 164 D CA 1.033 55.159 54.000 0.209 0.000 0.827 164 D CB -0.012 40.925 40.800 0.230 0.000 0.966 164 D HN 0.101 nan 8.370 nan 0.000 0.456 165 V N 1.739 121.584 119.914 -0.115 0.000 2.343 165 V HA -0.255 3.865 4.120 0.000 0.000 0.247 165 V C 2.598 178.584 176.094 -0.181 0.000 1.051 165 V CA 1.797 63.963 62.300 -0.224 0.000 1.036 165 V CB -0.922 30.678 31.823 -0.371 0.000 0.654 165 V HN 0.165 nan 8.190 nan 0.000 0.451 166 A N -0.382 122.360 122.820 -0.129 0.000 1.859 166 A HA -0.280 4.040 4.320 0.000 0.000 0.217 166 A C 2.184 179.618 177.584 -0.249 0.000 1.198 166 A CA 2.283 54.219 52.037 -0.168 0.000 0.629 166 A CB -0.909 18.018 19.000 -0.121 0.000 0.830 166 A HN 0.496 nan 8.150 nan 0.000 0.446 167 F N -0.098 119.684 119.950 -0.280 0.000 2.043 167 F HA -0.292 4.235 4.527 0.001 0.000 0.297 167 F C 2.619 178.289 175.800 -0.216 0.000 1.121 167 F CA 2.183 60.055 58.000 -0.213 0.000 1.199 167 F CB -0.162 38.912 39.000 0.124 0.000 0.968 167 F HN 0.169 nan 8.300 nan 0.000 0.478 168 M N -0.173 119.415 119.600 -0.020 0.000 2.149 168 M HA -0.254 4.226 4.480 0.000 0.000 0.261 168 M C 1.917 178.135 176.300 -0.137 0.000 1.064 168 M CA 1.766 56.953 55.300 -0.187 0.000 1.102 168 M CB -0.400 31.931 32.600 -0.449 0.000 1.369 168 M HN 0.046 nan 8.290 nan 0.000 0.408 169 K N 0.148 120.406 120.400 -0.236 0.000 2.217 169 K HA 0.029 4.350 4.320 0.000 0.000 0.202 169 K C 2.036 178.664 176.600 0.045 0.000 1.051 169 K CA 1.069 57.199 56.287 -0.261 0.000 0.952 169 K CB -0.146 32.203 32.500 -0.252 0.000 0.736 169 K HN 0.275 nan 8.250 nan 0.000 0.453 170 A N 1.585 124.306 122.820 -0.166 0.000 2.070 170 A HA -0.092 4.228 4.320 0.000 0.000 0.220 170 A C 1.829 179.432 177.584 0.032 0.000 1.159 170 A CA 1.198 53.083 52.037 -0.253 0.000 0.656 170 A CB -0.512 17.866 19.000 -1.038 0.000 0.800 170 A HN 0.485 nan 8.150 nan 0.000 0.453 171 I N -4.884 115.786 120.570 0.167 0.000 4.160 171 I HA 0.234 4.404 4.170 0.000 0.000 0.325 171 I C 1.257 177.541 176.117 0.279 0.000 1.455 171 I CA -0.033 61.408 61.300 0.235 0.000 1.142 171 I CB -0.079 38.090 38.000 0.283 0.000 1.262 171 I HN 0.287 nan 8.210 nan 0.000 0.483 172 H N 0.181 119.318 119.070 0.113 0.000 2.551 172 H HA 0.231 4.787 4.556 0.000 0.000 0.266 172 H C 0.531 175.992 175.328 0.222 0.000 0.977 172 H CA 0.318 56.453 56.048 0.145 0.000 1.163 172 H CB -0.381 29.436 29.762 0.091 0.000 1.381 172 H HN 0.355 nan 8.280 nan 0.000 0.581 173 N N 0.772 119.424 118.700 -0.081 0.000 2.299 173 N HA 0.029 4.769 4.740 0.000 0.000 0.187 173 N C 1.101 176.789 175.510 0.297 0.000 1.099 173 N CA 0.211 53.254 53.050 -0.013 0.000 0.867 173 N CB 0.519 38.932 38.487 -0.124 0.000 0.974 173 N HN 0.416 nan 8.380 nan 0.000 0.477 174 K N -0.293 120.301 120.400 0.322 0.000 2.287 174 K HA 0.199 4.519 4.320 0.000 0.000 0.199 174 K C 0.099 176.797 176.600 0.164 0.000 1.061 174 K CA 0.222 56.739 56.287 0.384 0.000 0.976 174 K CB 1.346 34.053 32.500 0.346 0.000 0.898 174 K HN -0.142 nan 8.250 nan 0.000 0.492 175 V N 1.577 121.453 119.914 -0.063 0.000 2.888 175 V HA 0.274 4.394 4.120 0.000 0.000 0.309 175 V C -1.815 174.122 176.094 -0.262 0.000 1.114 175 V CA -1.202 60.894 62.300 -0.341 0.000 0.940 175 V CB 1.880 33.611 31.823 -0.153 0.000 1.021 175 V HN 0.200 nan 8.190 nan 0.000 0.426 176 N N 5.792 124.303 118.700 -0.314 0.000 2.414 176 N HA 0.188 4.928 4.740 0.000 0.000 0.268 176 N C -0.427 175.117 175.510 0.056 0.000 1.286 176 N CA 0.621 53.686 53.050 0.025 0.000 0.896 176 N CB 0.373 38.850 38.487 -0.016 0.000 1.093 176 N HN 0.586 nan 8.380 nan 0.000 0.480 177 I N 2.150 122.818 120.570 0.163 0.000 2.336 177 I HA 0.191 4.361 4.170 0.000 0.000 0.292 177 I C -0.071 176.169 176.117 0.206 0.000 0.991 177 I CA -0.845 60.555 61.300 0.167 0.000 1.227 177 I CB 1.339 39.430 38.000 0.151 0.000 1.366 177 I HN 0.007 nan 8.210 nan 0.000 0.466 178 V N 8.558 128.638 119.914 0.277 0.000 2.357 178 V HA 0.353 4.473 4.120 0.000 0.000 0.284 178 V C -2.219 174.043 176.094 0.280 0.000 1.018 178 V CA -1.697 60.802 62.300 0.332 0.000 0.841 178 V CB 1.567 33.735 31.823 0.575 0.000 0.991 178 V HN 0.568 nan 8.190 nan 0.000 0.437 179 P HA 0.410 nan 4.420 nan 0.000 0.285 179 P C -0.842 176.442 177.300 -0.027 0.000 1.259 179 P CA -0.210 62.938 63.100 0.080 0.000 0.794 179 P CB 1.875 33.578 31.700 0.006 0.000 0.940 180 V N 1.656 121.494 119.914 -0.127 0.000 2.876 180 V HA 0.564 4.684 4.120 0.000 0.000 0.312 180 V C -0.425 175.502 176.094 -0.278 0.000 1.085 180 V CA -1.225 60.908 62.300 -0.278 0.000 0.945 180 V CB 1.910 33.389 31.823 -0.573 0.000 1.017 180 V HN 0.286 nan 8.190 nan 0.000 0.428 181 I N 4.362 124.817 120.570 -0.193 0.000 2.322 181 I HA 0.598 4.768 4.170 0.000 0.000 0.292 181 I C 1.045 177.069 176.117 -0.155 0.000 1.060 181 I CA 0.043 61.266 61.300 -0.129 0.000 1.309 181 I CB 1.181 39.142 38.000 -0.065 0.000 1.415 181 I HN 0.976 nan 8.210 nan 0.000 0.492 182 A N 6.072 128.818 122.820 -0.123 0.000 2.366 182 A HA 0.306 4.626 4.320 0.000 0.000 0.249 182 A C 0.649 178.223 177.584 -0.017 0.000 1.084 182 A CA -0.407 51.622 52.037 -0.013 0.000 0.794 182 A CB 0.105 19.205 19.000 0.166 0.000 1.034 182 A HN 0.813 nan 8.150 nan 0.000 0.491 183 K N -0.400 120.018 120.400 0.029 0.000 3.490 183 K HA -0.243 4.078 4.320 0.000 0.000 0.273 183 K C 0.958 177.564 176.600 0.011 0.000 0.916 183 K CA 0.370 56.664 56.287 0.012 0.000 0.718 183 K CB -1.779 30.695 32.500 -0.042 0.000 1.477 183 K HN 0.927 nan 8.250 nan 0.000 0.452 184 A N 1.313 124.151 122.820 0.029 0.000 2.121 184 A HA -0.159 4.161 4.320 0.000 0.000 0.218 184 A C 1.604 179.226 177.584 0.063 0.000 1.154 184 A CA 1.513 53.572 52.037 0.037 0.000 0.679 184 A CB -0.143 18.880 19.000 0.039 0.000 0.795 184 A HN 0.655 nan 8.150 nan 0.000 0.458 185 D N -0.175 120.280 120.400 0.091 0.000 2.392 185 D HA -0.119 4.521 4.640 0.000 0.000 0.228 185 D C 1.329 177.704 176.300 0.125 0.000 1.003 185 D CA 1.431 55.509 54.000 0.131 0.000 0.917 185 D CB -1.063 39.870 40.800 0.221 0.000 0.890 185 D HN 0.469 nan 8.370 nan 0.000 0.532 186 T N -2.686 111.934 114.554 0.109 0.000 3.086 186 T HA 0.260 4.610 4.350 0.000 0.000 0.250 186 T C 0.237 175.008 174.700 0.119 0.000 1.074 186 T CA -0.513 61.671 62.100 0.140 0.000 0.988 186 T CB -0.034 68.956 68.868 0.202 0.000 0.988 186 T HN -0.059 nan 8.240 nan 0.000 0.530 187 L N 1.331 122.600 121.223 0.076 0.000 2.385 187 L HA 0.581 4.921 4.340 0.000 0.000 0.273 187 L C 0.131 177.019 176.870 0.030 0.000 0.990 187 L CA -0.394 54.481 54.840 0.058 0.000 0.821 187 L CB 2.055 44.146 42.059 0.054 0.000 1.279 187 L HN 0.066 nan 8.230 nan 0.000 0.412 188 T N 1.926 116.489 114.554 0.016 0.000 2.904 188 T HA 0.213 4.563 4.350 0.000 0.000 0.290 188 T C 1.363 176.068 174.700 0.008 0.000 1.018 188 T CA -0.244 61.857 62.100 0.001 0.000 1.075 188 T CB 0.630 69.490 68.868 -0.013 0.000 0.986 188 T HN 0.516 nan 8.240 nan 0.000 0.523 189 L N 3.522 124.749 121.223 0.006 0.000 2.043 189 L HA -0.109 4.231 4.340 0.000 0.000 0.212 189 L C 2.475 179.350 176.870 0.009 0.000 1.075 189 L CA 1.989 56.836 54.840 0.012 0.000 0.752 189 L CB -0.358 41.710 42.059 0.014 0.000 0.891 189 L HN 0.658 nan 8.230 nan 0.000 0.432 190 K N -1.027 119.376 120.400 0.004 0.000 2.062 190 K HA -0.161 4.159 4.320 0.000 0.000 0.205 190 K C 2.008 178.610 176.600 0.004 0.000 1.051 190 K CA 1.431 57.720 56.287 0.002 0.000 0.941 190 K CB -0.190 32.309 32.500 -0.001 0.000 0.719 190 K HN 0.355 nan 8.250 nan 0.000 0.440 191 E N 0.682 120.886 120.200 0.006 0.000 2.118 191 E HA -0.215 4.135 4.350 0.000 0.000 0.195 191 E C 2.099 178.707 176.600 0.013 0.000 0.992 191 E CA 1.138 57.546 56.400 0.012 0.000 0.804 191 E CB 0.037 29.750 29.700 0.021 0.000 0.741 191 E HN 0.141 nan 8.360 nan 0.000 0.458 192 R N 0.614 121.121 120.500 0.012 0.000 2.080 192 R HA -0.152 4.188 4.340 0.000 0.000 0.236 192 R C 2.181 178.479 176.300 -0.003 0.000 1.137 192 R CA 1.552 57.657 56.100 0.008 0.000 0.943 192 R CB 0.062 30.370 30.300 0.014 0.000 0.846 192 R HN 0.103 nan 8.270 nan 0.000 0.431 193 E N 0.024 120.222 120.200 -0.004 0.000 2.106 193 E HA -0.176 4.174 4.350 0.000 0.000 0.192 193 E C 2.058 178.649 176.600 -0.015 0.000 0.984 193 E CA 1.093 57.486 56.400 -0.011 0.000 0.806 193 E CB -0.115 29.581 29.700 -0.007 0.000 0.750 193 E HN 0.367 nan 8.360 nan 0.000 0.458 194 R N 0.428 120.922 120.500 -0.009 0.000 2.115 194 R HA 0.019 4.359 4.340 0.000 0.000 0.230 194 R C 2.510 178.798 176.300 -0.019 0.000 1.111 194 R CA 0.544 56.638 56.100 -0.010 0.000 0.976 194 R CB -0.171 30.128 30.300 -0.002 0.000 0.870 194 R HN 0.140 nan 8.270 nan 0.000 0.445 195 L N 0.980 122.192 121.223 -0.017 0.000 2.068 195 L HA -0.127 4.213 4.340 0.000 0.000 0.204 195 L C 1.927 178.769 176.870 -0.047 0.000 1.076 195 L CA 1.482 56.305 54.840 -0.029 0.000 0.753 195 L CB -0.179 41.874 42.059 -0.010 0.000 0.910 195 L HN 0.139 nan 8.230 nan 0.000 0.439 196 K N 0.068 120.442 120.400 -0.043 0.000 2.089 196 K HA -0.266 4.054 4.320 0.000 0.000 0.210 196 K C 2.046 178.611 176.600 -0.059 0.000 1.048 196 K CA 1.826 58.078 56.287 -0.058 0.000 0.926 196 K CB -0.091 32.374 32.500 -0.059 0.000 0.714 196 K HN 0.335 nan 8.250 nan 0.000 0.448 197 K N 0.195 120.567 120.400 -0.047 0.000 2.025 197 K HA -0.063 4.257 4.320 0.000 0.000 0.207 197 K C 2.143 178.713 176.600 -0.049 0.000 1.049 197 K CA 0.970 57.232 56.287 -0.042 0.000 0.933 197 K CB 0.014 32.496 32.500 -0.030 0.000 0.714 197 K HN 0.035 nan 8.250 nan 0.000 0.438 198 R N 0.946 121.407 120.500 -0.065 0.000 2.096 198 R HA -0.051 4.289 4.340 0.000 0.000 0.235 198 R C 2.267 178.501 176.300 -0.109 0.000 1.127 198 R CA 1.193 57.234 56.100 -0.098 0.000 0.968 198 R CB -0.860 29.347 30.300 -0.156 0.000 0.861 198 R HN 0.289 nan 8.270 nan 0.000 0.440 199 I N 0.867 121.378 120.570 -0.098 0.000 2.179 199 I HA -0.272 3.898 4.170 0.000 0.000 0.242 199 I C 2.499 178.581 176.117 -0.059 0.000 1.088 199 I CA 1.105 62.355 61.300 -0.083 0.000 1.357 199 I CB -0.332 37.626 38.000 -0.071 0.000 1.051 199 I HN 0.029 nan 8.210 nan 0.000 0.409 200 L N 0.545 121.736 121.223 -0.054 0.000 1.989 200 L HA -0.281 4.059 4.340 0.000 0.000 0.211 200 L C 2.116 178.975 176.870 -0.018 0.000 1.071 200 L CA 1.716 56.533 54.840 -0.039 0.000 0.749 200 L CB -0.467 41.567 42.059 -0.042 0.000 0.890 200 L HN 0.257 nan 8.230 nan 0.000 0.431 201 D N -0.869 119.519 120.400 -0.020 0.000 2.178 201 D HA -0.216 4.424 4.640 0.000 0.000 0.202 201 D C 1.997 178.307 176.300 0.015 0.000 0.974 201 D CA 0.983 54.980 54.000 -0.006 0.000 0.841 201 D CB 0.006 40.800 40.800 -0.011 0.000 0.953 201 D HN 0.393 nan 8.370 nan 0.000 0.478 202 E N -0.279 119.933 120.200 0.020 0.000 2.285 202 E HA -0.013 4.337 4.350 0.000 0.000 0.194 202 E C 2.036 178.702 176.600 0.110 0.000 0.997 202 E CA 0.082 56.541 56.400 0.099 0.000 0.845 202 E CB 0.122 29.865 29.700 0.071 0.000 0.782 202 E HN 0.221 nan 8.360 nan 0.000 0.491 203 I N 0.876 121.464 120.570 0.030 0.000 2.163 203 I HA -0.231 3.939 4.170 0.000 0.000 0.240 203 I C 2.013 178.152 176.117 0.038 0.000 1.081 203 I CA 1.244 62.553 61.300 0.015 0.000 1.353 203 I CB -0.051 37.942 38.000 -0.012 0.000 1.054 203 I HN 0.083 nan 8.210 nan 0.000 0.407 204 E N 0.044 120.263 120.200 0.032 0.000 2.268 204 E HA -0.234 4.116 4.350 0.000 0.000 0.195 204 E C 1.774 178.382 176.600 0.013 0.000 0.995 204 E CA 0.868 57.284 56.400 0.027 0.000 0.836 204 E CB 0.093 29.803 29.700 0.016 0.000 0.763 204 E HN 0.431 nan 8.360 nan 0.000 0.491 205 E N -0.983 119.224 120.200 0.011 0.000 2.364 205 E HA -0.008 4.342 4.350 0.000 0.000 0.196 205 E C 0.775 177.300 176.600 -0.124 0.000 0.990 205 E CA 0.182 56.553 56.400 -0.049 0.000 0.886 205 E CB 0.349 30.013 29.700 -0.061 0.000 0.866 205 E HN 0.233 nan 8.360 nan 0.000 0.493 206 H N -0.608 118.449 119.070 -0.021 0.000 2.517 206 H HA 0.237 4.793 4.556 0.000 0.000 0.282 206 H C -0.453 174.848 175.328 -0.045 0.000 1.023 206 H CA 0.419 56.447 56.048 -0.033 0.000 1.169 206 H CB 0.557 30.290 29.762 -0.048 0.000 1.454 206 H HN -0.061 nan 8.280 nan 0.000 0.556 207 S N 0.552 116.282 115.700 0.051 0.000 3.572 207 S HA -0.195 4.275 4.470 0.000 0.000 0.394 207 S C -0.055 174.554 174.600 0.016 0.000 0.923 207 S CA 0.240 58.467 58.200 0.045 0.000 1.291 207 S CB -2.005 61.228 63.200 0.055 0.000 0.914 207 S HN 0.359 nan 8.310 nan 0.000 0.545 208 I N 1.046 121.612 120.570 -0.006 0.000 2.336 208 I HA 0.271 4.441 4.170 0.000 0.000 0.292 208 I C 0.574 176.740 176.117 0.081 0.000 0.991 208 I CA -0.433 60.811 61.300 -0.094 0.000 1.227 208 I CB 1.223 39.136 38.000 -0.144 0.000 1.366 208 I HN 0.124 nan 8.210 nan 0.000 0.466 209 K N 6.732 127.305 120.400 0.288 0.000 2.312 209 K HA 0.554 4.874 4.320 0.000 0.000 0.287 209 K C -0.767 175.977 176.600 0.242 0.000 1.062 209 K CA -0.006 56.481 56.287 0.333 0.000 0.934 209 K CB 0.928 33.678 32.500 0.416 0.000 1.027 209 K HN 0.478 nan 8.250 nan 0.000 0.478 210 I N 2.927 123.603 120.570 0.175 0.000 2.689 210 I HA 0.152 4.322 4.170 0.000 0.000 0.299 210 I C -0.700 175.429 176.117 0.020 0.000 1.059 210 I CA -1.319 60.017 61.300 0.060 0.000 1.055 210 I CB 1.517 39.467 38.000 -0.083 0.000 1.243 210 I HN 0.561 nan 8.210 nan 0.000 0.425 211 Y N 5.089 125.368 120.300 -0.036 0.000 2.632 211 Y HA 0.073 4.623 4.550 0.000 0.000 0.329 211 Y C -0.630 175.147 175.900 -0.205 0.000 1.174 211 Y CA 0.423 58.520 58.100 -0.003 0.000 1.469 211 Y CB 0.046 38.541 38.460 0.057 0.000 1.242 211 Y HN 0.398 nan 8.280 nan 0.000 0.540 212 H N 4.701 123.398 119.070 -0.621 0.000 2.492 212 H HA 0.389 4.946 4.556 0.000 0.000 0.345 212 H C -0.910 173.901 175.328 -0.861 0.000 1.136 212 H CA -0.908 54.818 56.048 -0.537 0.000 1.202 212 H CB 1.048 30.656 29.762 -0.257 0.000 1.524 212 H HN 0.548 nan 8.280 nan 0.000 0.506 213 L N 4.881 125.855 121.223 -0.415 0.000 2.456 213 L HA 0.153 4.493 4.340 0.000 0.000 0.272 213 L C -1.846 174.945 176.870 -0.131 0.000 1.189 213 L CA -1.371 53.281 54.840 -0.313 0.000 0.846 213 L CB -0.285 41.707 42.059 -0.113 0.000 1.111 213 L HN 0.583 nan 8.230 nan 0.000 0.475 214 P HA 0.059 nan 4.420 nan 0.000 0.275 214 P C -0.685 176.668 177.300 0.088 0.000 1.228 214 P CA -0.532 62.602 63.100 0.055 0.000 0.786 214 P CB 0.624 32.401 31.700 0.130 0.000 0.927 215 D N 0.147 120.587 120.400 0.066 0.000 2.423 215 D HA 0.201 4.842 4.640 0.000 0.000 0.238 215 D C 0.578 176.950 176.300 0.120 0.000 1.142 215 D CA 0.456 54.499 54.000 0.072 0.000 0.884 215 D CB 1.130 41.959 40.800 0.047 0.000 1.199 215 D HN 0.373 nan 8.370 nan 0.000 0.438 225 K N 1.122 121.560 120.400 0.062 0.000 2.155 225 K HA -0.011 4.309 4.320 0.000 0.000 0.203 225 K C 1.516 178.061 176.600 -0.093 0.000 1.052 225 K CA 1.761 58.038 56.287 -0.016 0.000 0.948 225 K CB -0.145 32.423 32.500 0.112 0.000 0.728 225 K HN 0.410 nan 8.250 nan 0.000 0.448 226 E N 0.462 120.625 120.200 -0.061 0.000 2.158 226 E HA -0.159 4.192 4.350 0.000 0.000 0.191 226 E C 2.077 178.627 176.600 -0.083 0.000 0.982 226 E CA 0.502 56.871 56.400 -0.052 0.000 0.823 226 E CB 0.168 29.857 29.700 -0.018 0.000 0.766 226 E HN 0.319 nan 8.360 nan 0.000 0.468 227 Q N 0.658 120.383 119.800 -0.126 0.000 1.993 227 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 227 Q C 2.285 178.190 176.000 -0.159 0.000 0.984 227 Q CA 2.031 57.756 55.803 -0.129 0.000 0.837 227 Q CB -0.258 28.395 28.738 -0.142 0.000 0.902 227 Q HN 0.141 nan 8.270 nan 0.000 0.423 228 T N 0.169 114.534 114.554 -0.315 0.000 2.759 228 T HA -0.189 4.162 4.350 0.000 0.000 0.269 228 T C 1.879 176.518 174.700 -0.102 0.000 1.042 228 T CA 1.566 63.517 62.100 -0.250 0.000 1.140 228 T CB -0.205 68.386 68.868 -0.461 0.000 0.864 228 T HN 0.313 nan 8.240 nan 0.000 0.455 229 R N -0.443 119.998 120.500 -0.099 0.000 2.075 229 R HA 0.025 4.365 4.340 0.000 0.000 0.232 229 R C 2.416 178.699 176.300 -0.028 0.000 1.126 229 R CA 1.270 57.343 56.100 -0.046 0.000 0.963 229 R CB -0.473 29.804 30.300 -0.038 0.000 0.858 229 R HN 0.387 nan 8.270 nan 0.000 0.435 230 L N 0.912 122.117 121.223 -0.030 0.000 2.217 230 L HA -0.051 4.289 4.340 0.000 0.000 0.211 230 L C 2.166 179.044 176.870 0.013 0.000 1.107 230 L CA 0.984 55.818 54.840 -0.009 0.000 0.783 230 L CB -0.126 41.928 42.059 -0.007 0.000 0.919 230 L HN 0.232 nan 8.230 nan 0.000 0.442 231 L N -1.184 120.054 121.223 0.024 0.000 2.240 231 L HA -0.145 4.195 4.340 0.000 0.000 0.211 231 L C 2.395 179.311 176.870 0.076 0.000 1.106 231 L CA 1.145 56.042 54.840 0.095 0.000 0.793 231 L CB -0.197 41.929 42.059 0.112 0.000 0.927 231 L HN 0.167 nan 8.230 nan 0.000 0.446 232 K N -0.611 119.802 120.400 0.021 0.000 2.228 232 K HA -0.012 4.308 4.320 0.000 0.000 0.202 232 K C 1.921 178.485 176.600 -0.060 0.000 1.051 232 K CA 0.843 57.118 56.287 -0.019 0.000 0.960 232 K CB 0.023 32.520 32.500 -0.006 0.000 0.743 232 K HN 0.401 nan 8.250 nan 0.000 0.458 233 A N -0.066 122.730 122.820 -0.041 0.000 2.066 233 A HA -0.050 4.270 4.320 0.000 0.000 0.218 233 A C 1.857 179.394 177.584 -0.079 0.000 1.157 233 A CA 1.371 53.379 52.037 -0.049 0.000 0.670 233 A CB -0.213 18.772 19.000 -0.025 0.000 0.804 233 A HN 0.225 nan 8.150 nan 0.000 0.453 234 S N -0.788 114.857 115.700 -0.092 0.000 2.634 234 S HA 0.333 4.803 4.470 0.000 0.000 0.221 234 S C 0.305 174.669 174.600 -0.394 0.000 0.952 234 S CA -0.379 57.754 58.200 -0.112 0.000 0.930 234 S CB -0.582 62.655 63.200 0.062 0.000 0.780 234 S HN 0.409 nan 8.310 nan 0.000 0.498 235 I N 3.423 123.707 120.570 -0.476 0.000 2.428 235 I HA 0.330 4.500 4.170 0.000 0.000 0.296 235 I C -2.102 173.812 176.117 -0.337 0.000 0.985 235 I CA -2.591 58.322 61.300 -0.645 0.000 1.260 235 I CB 1.487 39.158 38.000 -0.548 0.000 1.389 235 I HN 0.060 nan 8.210 nan 0.000 0.484 236 P HA 0.132 nan 4.420 nan 0.000 0.276 236 P C -0.814 176.304 177.300 -0.304 0.000 1.243 236 P CA -0.162 62.737 63.100 -0.335 0.000 0.768 236 P CB 0.144 31.743 31.700 -0.169 0.000 0.856 237 F N 0.940 120.815 119.950 -0.125 0.000 2.607 237 F HA 0.055 4.582 4.527 0.000 0.000 0.374 237 F C 1.529 177.240 175.800 -0.147 0.000 1.104 237 F CA 0.446 58.365 58.000 -0.134 0.000 1.296 237 F CB -0.250 38.639 39.000 -0.184 0.000 1.085 237 F HN 0.235 nan 8.300 nan 0.000 0.584 238 S N 3.086 118.836 115.700 0.083 0.000 2.422 238 S HA 0.708 5.179 4.470 0.000 0.000 0.308 238 S C -0.551 174.074 174.600 0.041 0.000 1.097 238 S CA -0.819 57.394 58.200 0.022 0.000 1.099 238 S CB 0.750 63.961 63.200 0.019 0.000 0.976 238 S HN 0.644 nan 8.310 nan 0.000 0.471 239 V N 0.780 120.694 119.914 0.000 0.000 3.019 239 V HA 0.939 5.059 4.120 0.000 0.000 0.317 239 V C -0.587 175.546 176.094 0.066 0.000 1.094 239 V CA -0.910 61.419 62.300 0.049 0.000 1.000 239 V CB 1.601 33.440 31.823 0.025 0.000 1.060 239 V HN 0.683 nan 8.190 nan 0.000 0.443 240 V N 1.389 121.354 119.914 0.085 0.000 2.638 240 V HA 0.877 4.997 4.120 0.000 0.000 0.306 240 V C 0.540 176.625 176.094 -0.016 0.000 1.052 240 V CA 0.279 62.607 62.300 0.047 0.000 0.885 240 V CB 1.645 33.495 31.823 0.046 0.000 0.999 240 V HN 1.382 nan 8.190 nan 0.000 0.424 241 G N 2.014 110.807 108.800 -0.013 0.000 2.453 241 G HA2 0.759 4.719 3.960 0.000 0.000 0.323 241 G HA3 0.759 4.719 3.960 0.000 0.000 0.323 241 G C -0.973 173.874 174.900 -0.089 0.000 1.198 241 G CA -0.558 44.497 45.100 -0.074 0.000 0.959 241 G HN 0.679 nan 8.290 nan 0.000 0.482 242 S N -0.106 115.518 115.700 -0.126 0.000 2.535 242 S HA 0.278 4.748 4.470 0.000 0.000 0.272 242 S C 0.411 174.954 174.600 -0.095 0.000 1.149 242 S CA -0.741 57.395 58.200 -0.107 0.000 0.888 242 S CB 2.147 65.274 63.200 -0.122 0.000 1.110 242 S HN 0.512 nan 8.310 nan 0.000 0.463 243 N N 0.875 119.530 118.700 -0.075 0.000 2.251 243 N HA 0.061 4.801 4.740 0.000 0.000 0.181 243 N C 0.235 175.706 175.510 -0.066 0.000 1.019 243 N CA 0.997 54.010 53.050 -0.061 0.000 0.862 243 N CB -0.119 38.338 38.487 -0.050 0.000 0.992 243 N HN 0.497 nan 8.380 nan 0.000 0.429 244 Q N 0.475 120.229 119.800 -0.077 0.000 2.364 244 Q HA 0.250 4.590 4.340 0.000 0.000 0.267 244 Q C -0.539 175.414 176.000 -0.078 0.000 0.999 244 Q CA 0.404 56.161 55.803 -0.078 0.000 0.886 244 Q CB 0.655 29.337 28.738 -0.093 0.000 1.243 244 Q HN 0.234 nan 8.270 nan 0.000 0.415 245 L N 4.424 125.608 121.223 -0.065 0.000 2.307 245 L HA 0.581 4.921 4.340 0.000 0.000 0.284 245 L C -0.215 176.618 176.870 -0.061 0.000 1.023 245 L CA -0.690 54.114 54.840 -0.061 0.000 0.810 245 L CB 0.782 42.812 42.059 -0.048 0.000 1.231 245 L HN 0.601 nan 8.230 nan 0.000 0.423 246 I N -0.829 119.704 120.570 -0.062 0.000 2.892 246 I HA 0.479 4.649 4.170 0.000 0.000 0.306 246 I C -0.444 175.644 176.117 -0.047 0.000 1.078 246 I CA -0.822 60.442 61.300 -0.061 0.000 1.032 246 I CB 2.171 40.123 38.000 -0.080 0.000 1.229 246 I HN 0.560 nan 8.210 nan 0.000 0.435 247 E N 3.013 123.188 120.200 -0.042 0.000 1.936 247 E HA 0.515 4.865 4.350 0.000 0.000 0.267 247 E C -0.929 175.654 176.600 -0.029 0.000 1.076 247 E CA -0.530 55.851 56.400 -0.032 0.000 0.870 247 E CB 0.795 30.478 29.700 -0.028 0.000 1.093 247 E HN 0.765 nan 8.360 nan 0.000 0.411 248 A N 4.683 127.488 122.820 -0.026 0.000 2.267 248 A HA 0.275 4.595 4.320 0.000 0.000 0.315 248 A C 0.258 177.834 177.584 -0.012 0.000 1.297 248 A CA -0.533 51.493 52.037 -0.018 0.000 0.865 248 A CB 0.134 19.124 19.000 -0.017 0.000 1.165 248 A HN 0.778 nan 8.150 nan 0.000 0.513 249 K N 1.532 121.928 120.400 -0.007 0.000 3.020 249 K HA -0.179 4.142 4.320 0.000 0.000 0.266 249 K C 0.801 177.397 176.600 -0.007 0.000 1.067 249 K CA 1.957 58.242 56.287 -0.004 0.000 0.780 249 K CB -2.164 30.337 32.500 0.002 0.000 1.220 249 K HN 2.360 nan 8.250 nan 0.000 0.483 250 G N -0.827 107.967 108.800 -0.010 0.000 2.229 250 G HA2 -0.257 3.703 3.960 0.000 0.000 0.189 250 G HA3 -0.257 3.703 3.960 0.000 0.000 0.189 250 G C -0.245 174.647 174.900 -0.014 0.000 1.000 250 G CA 0.057 45.150 45.100 -0.011 0.000 0.663 250 G HN 0.557 nan 8.290 nan 0.000 0.493 251 K N 0.792 121.183 120.400 -0.017 0.000 2.535 251 K HA 0.416 4.736 4.320 0.000 0.000 0.251 251 K C -0.384 176.201 176.600 -0.024 0.000 0.942 251 K CA -0.844 55.431 56.287 -0.019 0.000 0.798 251 K CB 1.158 33.647 32.500 -0.018 0.000 1.267 251 K HN 0.110 nan 8.250 nan 0.000 0.434 252 K N 2.087 122.471 120.400 -0.025 0.000 2.472 252 K HA 0.137 4.458 4.320 0.000 0.000 0.280 252 K C -0.425 176.154 176.600 -0.035 0.000 1.028 252 K CA -0.062 56.206 56.287 -0.031 0.000 1.045 252 K CB 1.063 33.544 32.500 -0.030 0.000 0.902 252 K HN 0.261 nan 8.250 nan 0.000 0.478 253 V N 3.168 123.057 119.914 -0.042 0.000 3.087 253 V HA 0.403 4.523 4.120 0.000 0.000 0.306 253 V C -1.471 174.586 176.094 -0.062 0.000 1.187 253 V CA -1.072 61.199 62.300 -0.048 0.000 0.999 253 V CB 2.127 33.923 31.823 -0.045 0.000 1.049 253 V HN 0.876 nan 8.190 nan 0.000 0.431 254 R N 3.410 123.864 120.500 -0.077 0.000 2.312 254 R HA 0.825 5.165 4.340 0.000 0.000 0.311 254 R C -0.026 176.212 176.300 -0.102 0.000 1.004 254 R CA -0.130 55.910 56.100 -0.100 0.000 0.902 254 R CB 1.421 31.646 30.300 -0.125 0.000 1.073 254 R HN 1.338 nan 8.270 nan 0.000 0.457 255 G N 3.210 111.955 108.800 -0.092 0.000 3.265 255 G HA2 0.084 4.044 3.960 0.000 0.000 0.236 255 G HA3 0.084 4.044 3.960 0.000 0.000 0.236 255 G C -1.004 173.815 174.900 -0.136 0.000 3.888 255 G CA -0.898 44.139 45.100 -0.105 0.000 0.423 255 G HN 0.511 nan 8.290 nan 0.000 0.303 256 R N 1.630 122.032 120.500 -0.164 0.000 2.512 256 R HA 0.369 4.709 4.340 0.000 0.000 0.291 256 R C -1.121 174.931 176.300 -0.414 0.000 1.097 256 R CA -0.900 55.019 56.100 -0.303 0.000 0.940 256 R CB 2.461 32.563 30.300 -0.329 0.000 1.198 256 R HN 0.287 nan 8.270 nan 0.000 0.429 257 L N 4.862 125.809 121.223 -0.459 0.000 2.264 257 L HA 0.454 4.794 4.340 0.000 0.000 0.287 257 L C -1.322 175.206 176.870 -0.571 0.000 1.039 257 L CA -0.427 54.172 54.840 -0.401 0.000 0.829 257 L CB 0.296 42.209 42.059 -0.244 0.000 1.211 257 L HN 0.589 nan 8.230 nan 0.000 0.427 258 Y N 5.548 125.569 120.300 -0.465 0.000 2.496 258 Y HA 0.410 4.960 4.550 0.000 0.000 0.331 258 Y C -1.429 174.018 175.900 -0.755 0.000 1.140 258 Y CA -2.128 55.446 58.100 -0.876 0.000 1.166 258 Y CB 0.399 37.855 38.460 -1.674 0.000 1.249 258 Y HN 0.467 nan 8.280 nan 0.000 0.479 259 P HA -0.171 nan 4.420 nan 0.000 0.218 259 P C 0.308 177.605 177.300 -0.005 0.000 1.146 259 P CA 1.803 64.812 63.100 -0.152 0.000 0.813 259 P CB -0.062 31.686 31.700 0.080 0.000 0.778 260 W N -2.107 119.247 121.300 0.090 0.000 3.239 260 W HA 0.648 5.308 4.660 0.000 0.000 0.348 260 W C 0.409 176.966 176.519 0.063 0.000 1.183 260 W CA 0.195 57.569 57.345 0.047 0.000 1.819 260 W CB -0.070 29.390 29.460 -0.001 0.000 1.091 260 W HN -0.034 nan 8.180 nan 0.000 0.629 261 G N -0.157 108.590 108.800 -0.089 0.000 2.350 261 G HA2 0.272 4.232 3.960 0.000 0.000 0.282 261 G HA3 0.272 4.232 3.960 0.000 0.000 0.282 261 G C -1.859 173.012 174.900 -0.047 0.000 1.314 261 G CA -0.385 44.713 45.100 -0.003 0.000 0.915 261 G HN 0.486 nan 8.290 nan 0.000 0.499 262 V N 0.345 120.276 119.914 0.028 0.000 2.524 262 V HA 0.635 4.755 4.120 0.000 0.000 0.297 262 V C -0.401 175.753 176.094 0.099 0.000 1.035 262 V CA -0.609 61.698 62.300 0.012 0.000 0.867 262 V CB 1.341 33.163 31.823 -0.002 0.000 1.004 262 V HN 1.106 nan 8.190 nan 0.000 0.426 263 V N 7.173 127.134 119.914 0.079 0.000 2.461 263 V HA 0.481 4.601 4.120 0.000 0.000 0.275 263 V C 0.134 176.322 176.094 0.156 0.000 1.047 263 V CA -0.452 61.941 62.300 0.156 0.000 0.955 263 V CB 1.237 33.137 31.823 0.129 0.000 0.988 263 V HN 0.961 nan 8.190 nan 0.000 0.471 264 E N 3.773 124.157 120.200 0.308 0.000 2.145 264 E HA 0.440 4.790 4.350 0.000 0.000 0.270 264 E C 0.271 176.888 176.600 0.029 0.000 0.906 264 E CA -0.790 55.656 56.400 0.077 0.000 0.761 264 E CB 2.044 31.732 29.700 -0.020 0.000 1.116 264 E HN 0.209 nan 8.360 nan 0.000 0.408 265 V N 2.906 122.779 119.914 -0.070 0.000 2.282 265 V HA -0.282 3.839 4.120 0.000 0.000 0.249 265 V C 1.301 177.346 176.094 -0.082 0.000 1.057 265 V CA 1.961 64.158 62.300 -0.173 0.000 1.032 265 V CB -0.473 31.093 31.823 -0.429 0.000 0.645 265 V HN 0.730 nan 8.190 nan 0.000 0.447 266 E N 0.318 120.485 120.200 -0.055 0.000 2.311 266 E HA 0.085 4.435 4.350 0.000 0.000 0.198 266 E C 0.215 176.822 176.600 0.013 0.000 1.115 266 E CA -0.246 56.187 56.400 0.055 0.000 1.140 266 E CB -0.090 29.638 29.700 0.045 0.000 1.204 266 E HN 0.389 nan 8.360 nan 0.000 0.446 267 N N 1.245 119.927 118.700 -0.029 0.000 2.479 267 N HA 0.116 4.856 4.740 0.000 0.000 0.261 267 N C -1.987 173.511 175.510 -0.021 0.000 0.979 267 N CA -2.316 50.665 53.050 -0.115 0.000 0.930 267 N CB 1.347 39.584 38.487 -0.416 0.000 1.172 267 N HN -0.139 nan 8.380 nan 0.000 0.499 268 P HA -0.072 nan 4.420 nan 0.000 0.226 268 P C 0.259 177.604 177.300 0.074 0.000 1.146 268 P CA 1.079 64.208 63.100 0.049 0.000 0.773 268 P CB 0.547 32.266 31.700 0.032 0.000 0.772 269 E N -2.047 118.198 120.200 0.076 0.000 2.474 269 E HA -0.060 4.290 4.350 0.000 0.000 0.194 269 E C 1.283 178.084 176.600 0.334 0.000 1.041 269 E CA 0.186 56.681 56.400 0.160 0.000 0.874 269 E CB -0.009 29.771 29.700 0.134 0.000 0.914 269 E HN 0.367 nan 8.360 nan 0.000 0.498 270 H N -0.169 118.933 119.070 0.052 0.000 2.422 270 H HA 0.180 4.736 4.556 0.000 0.000 0.303 270 H C 0.557 175.923 175.328 0.063 0.000 1.033 270 H CA 0.633 56.716 56.048 0.058 0.000 1.335 270 H CB 0.470 30.264 29.762 0.053 0.000 1.458 270 H HN 0.115 nan 8.280 nan 0.000 0.556 271 N N -0.560 118.262 118.700 0.204 0.000 3.020 271 N HA 0.012 4.752 4.740 0.000 0.000 0.248 271 N C -1.139 174.452 175.510 0.137 0.000 1.480 271 N CA -0.429 52.709 53.050 0.146 0.000 0.874 271 N CB 1.302 39.872 38.487 0.138 0.000 1.433 271 N HN -0.188 nan 8.380 nan 0.000 0.530 272 D N 0.376 120.850 120.400 0.123 0.000 2.538 272 D HA 0.121 4.761 4.640 0.000 0.000 0.234 272 D C 0.737 177.039 176.300 0.004 0.000 1.191 272 D CA -0.273 53.786 54.000 0.099 0.000 0.828 272 D CB -0.530 40.389 40.800 0.199 0.000 0.981 272 D HN 0.374 nan 8.370 nan 0.000 0.490 273 F N 1.004 120.909 119.950 -0.075 0.000 2.084 273 F HA -0.131 4.396 4.527 0.000 0.000 0.296 273 F C 1.805 177.516 175.800 -0.149 0.000 1.111 273 F CA 1.294 59.224 58.000 -0.117 0.000 1.224 273 F CB -0.063 38.906 39.000 -0.052 0.000 0.991 273 F HN -0.058 nan 8.300 nan 0.000 0.471 274 L N 0.132 121.303 121.223 -0.087 0.000 2.056 274 L HA -0.216 4.124 4.340 0.000 0.000 0.207 274 L C 2.484 179.203 176.870 -0.252 0.000 1.078 274 L CA 1.476 56.207 54.840 -0.182 0.000 0.749 274 L CB -0.783 41.281 42.059 0.008 0.000 0.901 274 L HN 0.095 nan 8.230 nan 0.000 0.433 275 K N -0.038 120.245 120.400 -0.194 0.000 2.074 275 K HA -0.251 4.069 4.320 0.000 0.000 0.209 275 K C 2.047 178.325 176.600 -0.537 0.000 1.048 275 K CA 1.534 57.697 56.287 -0.208 0.000 0.926 275 K CB -0.268 32.217 32.500 -0.024 0.000 0.713 275 K HN 0.106 nan 8.250 nan 0.000 0.444 276 L N 1.123 121.815 121.223 -0.886 0.000 2.044 276 L HA -0.126 4.214 4.340 0.000 0.000 0.205 276 L C 2.398 178.900 176.870 -0.614 0.000 1.075 276 L CA 1.520 55.657 54.840 -1.172 0.000 0.747 276 L CB -0.336 41.041 42.059 -1.136 0.000 0.903 276 L HN 0.026 nan 8.230 nan 0.000 0.435 277 R N -0.758 119.376 120.500 -0.609 0.000 2.073 277 R HA -0.175 4.165 4.340 0.000 0.000 0.234 277 R C 2.178 178.353 176.300 -0.208 0.000 1.134 277 R CA 2.197 58.047 56.100 -0.416 0.000 0.952 277 R CB -0.548 29.406 30.300 -0.577 0.000 0.850 277 R HN 0.666 nan 8.270 nan 0.000 0.433 278 T N -1.018 113.419 114.554 -0.194 0.000 2.904 278 T HA -0.122 4.228 4.350 0.000 0.000 0.267 278 T C 1.936 176.611 174.700 -0.041 0.000 1.059 278 T CA 0.950 62.992 62.100 -0.096 0.000 1.137 278 T CB -0.185 68.640 68.868 -0.071 0.000 0.879 278 T HN 0.120 nan 8.240 nan 0.000 0.467 279 M N 0.890 120.468 119.600 -0.036 0.000 2.117 279 M HA 0.005 4.485 4.480 0.000 0.000 0.262 279 M C 2.166 178.588 176.300 0.203 0.000 1.065 279 M CA 1.534 56.925 55.300 0.151 0.000 1.114 279 M CB -0.944 31.744 32.600 0.146 0.000 1.361 279 M HN 0.401 nan 8.290 nan 0.000 0.408 280 L N 1.216 122.492 121.223 0.090 0.000 2.017 280 L HA -0.182 4.158 4.340 0.000 0.000 0.208 280 L C 2.214 179.072 176.870 -0.019 0.000 1.073 280 L CA 1.584 56.486 54.840 0.103 0.000 0.745 280 L CB -0.761 41.390 42.059 0.154 0.000 0.894 280 L HN 0.278 nan 8.230 nan 0.000 0.432 281 I N -0.301 120.242 120.570 -0.044 0.000 2.202 281 I HA -0.201 3.969 4.170 0.000 0.000 0.242 281 I C 2.305 178.363 176.117 -0.098 0.000 1.091 281 I CA 1.823 63.069 61.300 -0.089 0.000 1.368 281 I CB -2.196 35.766 38.000 -0.063 0.000 1.058 281 I HN 0.480 nan 8.210 nan 0.000 0.410 282 T N -2.630 111.870 114.554 -0.091 0.000 3.215 282 T HA -0.044 4.306 4.350 0.000 0.000 0.254 282 T C 1.191 175.719 174.700 -0.287 0.000 1.149 282 T CA 0.829 62.824 62.100 -0.174 0.000 1.042 282 T CB -0.370 68.381 68.868 -0.195 0.000 0.966 282 T HN 0.348 nan 8.240 nan 0.000 0.534 283 H N -0.922 118.158 119.070 0.017 0.000 3.540 283 H HA 0.421 4.978 4.556 0.000 0.000 0.259 283 H C 1.524 176.858 175.328 0.011 0.000 1.197 283 H CA -0.266 55.826 56.048 0.073 0.000 1.136 283 H CB 0.202 30.059 29.762 0.159 0.000 1.605 283 H HN 0.345 nan 8.280 nan 0.000 0.657 284 M N 0.367 119.932 119.600 -0.058 0.000 2.082 284 M HA -0.258 4.222 4.480 0.000 0.000 0.258 284 M C 2.405 178.789 176.300 0.139 0.000 1.069 284 M CA 1.897 57.042 55.300 -0.258 0.000 1.102 284 M CB -0.259 32.030 32.600 -0.519 0.000 1.336 284 M HN 0.238 nan 8.290 nan 0.000 0.404 285 Q N 0.666 120.565 119.800 0.164 0.000 2.029 285 Q HA -0.287 4.053 4.340 0.000 0.000 0.209 285 Q C 1.578 177.704 176.000 0.209 0.000 0.999 285 Q CA 2.498 58.423 55.803 0.204 0.000 0.857 285 Q CB -0.130 28.676 28.738 0.113 0.000 0.926 285 Q HN 0.463 nan 8.270 nan 0.000 0.415 286 D N -0.471 120.077 120.400 0.246 0.000 2.084 286 D HA -0.147 4.493 4.640 0.000 0.000 0.194 286 D C 2.021 178.493 176.300 0.287 0.000 0.990 286 D CA 1.263 55.441 54.000 0.296 0.000 0.826 286 D CB -0.184 40.873 40.800 0.428 0.000 0.971 286 D HN 0.297 nan 8.370 nan 0.000 0.453 287 L N 0.129 121.497 121.223 0.241 0.000 2.129 287 L HA -0.221 4.119 4.340 0.000 0.000 0.212 287 L C 2.606 179.570 176.870 0.158 0.000 1.087 287 L CA 1.284 56.192 54.840 0.112 0.000 0.757 287 L CB -0.371 41.733 42.059 0.074 0.000 0.896 287 L HN 0.219 nan 8.230 nan 0.000 0.434 288 Q N -0.363 119.523 119.800 0.143 0.000 2.083 288 Q HA -0.193 4.147 4.340 0.000 0.000 0.198 288 Q C 2.096 178.104 176.000 0.012 0.000 0.969 288 Q CA 1.317 57.070 55.803 -0.083 0.000 0.838 288 Q CB 0.150 28.814 28.738 -0.123 0.000 0.900 288 Q HN 0.523 nan 8.270 nan 0.000 0.436 289 E N -0.618 119.645 120.200 0.105 0.000 2.072 289 E HA -0.157 4.193 4.350 0.000 0.000 0.191 289 E C 2.035 178.732 176.600 0.161 0.000 0.985 289 E CA 1.353 57.829 56.400 0.126 0.000 0.801 289 E CB 0.124 29.908 29.700 0.141 0.000 0.750 289 E HN 0.160 nan 8.360 nan 0.000 0.452 290 V N 0.998 121.040 119.914 0.212 0.000 2.343 290 V HA -0.285 3.835 4.120 0.000 0.000 0.247 290 V C 2.513 178.808 176.094 0.334 0.000 1.051 290 V CA 2.156 64.615 62.300 0.265 0.000 1.036 290 V CB -0.792 31.246 31.823 0.358 0.000 0.654 290 V HN 0.405 nan 8.190 nan 0.000 0.451 291 T N -0.940 113.799 114.554 0.307 0.000 2.622 291 T HA -0.342 4.008 4.350 0.000 0.000 0.266 291 T C 1.965 176.857 174.700 0.320 0.000 1.047 291 T CA 2.551 64.850 62.100 0.331 0.000 1.159 291 T CB -0.122 68.859 68.868 0.188 0.000 0.863 291 T HN 0.597 nan 8.240 nan 0.000 0.422 292 Q N -0.099 119.819 119.800 0.198 0.000 1.975 292 Q HA -0.155 4.185 4.340 0.000 0.000 0.205 292 Q C 2.137 178.282 176.000 0.241 0.000 0.990 292 Q CA 2.323 58.248 55.803 0.204 0.000 0.845 292 Q CB -0.248 28.549 28.738 0.097 0.000 0.913 292 Q HN 0.495 nan 8.270 nan 0.000 0.420 293 D N -0.092 120.414 120.400 0.177 0.000 2.123 293 D HA -0.151 4.489 4.640 0.000 0.000 0.196 293 D C 1.713 178.072 176.300 0.099 0.000 0.992 293 D CA 0.995 55.075 54.000 0.134 0.000 0.833 293 D CB -0.035 40.833 40.800 0.112 0.000 0.954 293 D HN 0.244 nan 8.370 nan 0.000 0.455 294 L N -0.754 120.529 121.223 0.099 0.000 2.286 294 L HA 0.089 4.429 4.340 0.000 0.000 0.203 294 L C 1.824 178.659 176.870 -0.059 0.000 1.068 294 L CA 1.392 56.231 54.840 -0.002 0.000 0.811 294 L CB -0.242 41.768 42.059 -0.082 0.000 0.989 294 L HN 0.035 nan 8.230 nan 0.000 0.467 295 H N -2.332 116.799 119.070 0.102 0.000 2.486 295 H HA -0.021 4.535 4.556 0.000 0.000 0.287 295 H C 1.522 176.836 175.328 -0.023 0.000 1.010 295 H CA 1.437 57.536 56.048 0.086 0.000 1.324 295 H CB 0.338 30.218 29.762 0.197 0.000 1.446 295 H HN 0.350 nan 8.280 nan 0.000 0.537 296 Y N 1.967 122.264 120.300 -0.006 0.000 2.314 296 Y HA -0.048 4.502 4.550 0.000 0.000 0.294 296 Y C 2.318 178.191 175.900 -0.045 0.000 1.119 296 Y CA 1.027 59.017 58.100 -0.184 0.000 1.179 296 Y CB 0.196 38.623 38.460 -0.055 0.000 1.025 296 Y HN -0.028 nan 8.280 nan 0.000 0.541 297 E N 0.242 120.383 120.200 -0.099 0.000 2.072 297 E HA -0.197 4.153 4.350 0.000 0.000 0.191 297 E C 2.090 178.585 176.600 -0.175 0.000 0.985 297 E CA 1.255 57.557 56.400 -0.164 0.000 0.801 297 E CB -0.334 29.337 29.700 -0.048 0.000 0.750 297 E HN 0.353 nan 8.360 nan 0.000 0.452 298 N N -0.563 118.067 118.700 -0.116 0.000 2.309 298 N HA -0.149 4.591 4.740 0.000 0.000 0.182 298 N C 1.621 177.056 175.510 -0.124 0.000 1.018 298 N CA 0.643 53.629 53.050 -0.108 0.000 0.876 298 N CB -0.101 38.339 38.487 -0.078 0.000 0.972 298 N HN 0.179 nan 8.380 nan 0.000 0.434 299 F N 2.071 121.822 119.950 -0.333 0.000 2.084 299 F HA -0.042 4.485 4.527 0.000 0.000 0.296 299 F C 2.454 178.074 175.800 -0.300 0.000 1.111 299 F CA 1.277 59.046 58.000 -0.384 0.000 1.224 299 F CB -0.392 38.150 39.000 -0.763 0.000 0.991 299 F HN -0.129 nan 8.300 nan 0.000 0.471 300 R N 0.411 120.543 120.500 -0.613 0.000 2.083 300 R HA -0.190 4.150 4.340 0.000 0.000 0.237 300 R C 2.676 178.722 176.300 -0.423 0.000 1.137 300 R CA 2.073 57.816 56.100 -0.596 0.000 0.951 300 R CB -0.777 29.274 30.300 -0.414 0.000 0.851 300 R HN 0.538 nan 8.270 nan 0.000 0.434 301 S N 0.636 116.159 115.700 -0.294 0.000 2.368 301 S HA -0.127 4.343 4.470 0.000 0.000 0.225 301 S C 1.778 176.258 174.600 -0.201 0.000 1.030 301 S CA 0.934 59.012 58.200 -0.203 0.000 0.999 301 S CB -0.133 62.981 63.200 -0.142 0.000 0.844 301 S HN 0.182 nan 8.310 nan 0.000 0.459 302 E N 1.131 121.200 120.200 -0.218 0.000 2.338 302 E HA 0.021 4.371 4.350 0.000 0.000 0.197 302 E C 2.028 178.511 176.600 -0.196 0.000 1.007 302 E CA 0.394 56.694 56.400 -0.167 0.000 0.849 302 E CB -0.279 29.356 29.700 -0.108 0.000 0.774 302 E HN 0.599 nan 8.360 nan 0.000 0.506 303 R N -0.174 120.128 120.500 -0.329 0.000 2.297 303 R HA 0.126 4.466 4.340 0.000 0.000 0.197 303 R C 0.628 176.812 176.300 -0.193 0.000 0.943 303 R CA 0.062 55.983 56.100 -0.299 0.000 1.038 303 R CB 0.263 30.254 30.300 -0.515 0.000 0.957 303 R HN 0.031 nan 8.270 nan 0.000 0.484 304 L N 0.000 121.117 121.223 -0.176 0.000 2.949 304 L HA 0.000 4.340 4.340 0.000 0.000 0.249 304 L CA 0.000 54.767 54.840 -0.121 0.000 0.813 304 L CB 0.000 41.986 42.059 -0.121 0.000 0.961 304 L HN 0.000 nan 8.230 nan 0.000 0.502