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 2hkm_1_B DATA FIRST_RESID 74 DATA SEQUENCE EVLTGGHSVS APQENRIYVM DSVFMHLTES RVHVYDYTNG KFLGMVPTAF DATA SEQUENCE NGHVQVSNDG KKIYTMTTYH ERITRGKRSD VVEVWDADKL TFEKEISLPP DATA SEQUENCE KRVQGLNYDG LFRQTTDGKF IVLQNASPAT SIGIVDVAKG DYVEDVTAAA DATA SEQUENCE GcWSVIPQPN RPRSFMTIcG DGGLLTINLG EDGKVASQSR SKQMFSVKDD DATA SEQUENCE PIFIAPALDK DKAHFVSYYG NVYSADFSGD EVKVDGPWSL LNDEDKAKNW DATA SEQUENCE VPGGYNLVGL HRASGRMYVF MHPDGKEGTH KFPAAEIWVM DTKTKQRVAR DATA SEQUENCE IPGRDALSMT IDQQRNLMLT LDGGNVNVYD ISQPEPKLLR TIEGAAEASL DATA SEQUENCE QVQFHPVGGT 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 74 E HA 0.000 nan 4.350 nan 0.000 0.291 74 E C 0.000 176.608 176.600 0.014 0.000 1.382 74 E CA 0.000 56.406 56.400 0.010 0.000 0.976 74 E CB 0.000 29.704 29.700 0.007 0.000 0.812 75 V N 1.787 121.713 119.914 0.020 0.000 2.668 75 V HA 0.305 4.431 4.120 0.010 0.000 0.304 75 V C -0.973 175.142 176.094 0.036 0.000 1.071 75 V CA -0.804 61.511 62.300 0.026 0.000 0.894 75 V CB 1.720 33.559 31.823 0.027 0.000 1.008 75 V HN 0.570 nan 8.190 nan 0.000 0.425 76 L N 5.619 126.864 121.223 0.037 0.000 2.360 76 L HA 0.664 5.010 4.340 0.010 0.000 0.276 76 L C 0.504 177.418 176.870 0.073 0.000 1.121 76 L CA 0.981 55.850 54.840 0.049 0.000 0.845 76 L CB 1.028 43.110 42.059 0.039 0.000 1.143 76 L HN 0.961 nan 8.230 nan 0.000 0.452 77 T N 1.831 116.461 114.554 0.127 0.000 2.908 77 T HA 0.912 5.268 4.350 0.010 0.000 0.290 77 T C 0.035 174.868 174.700 0.221 0.000 1.034 77 T CA -0.282 61.914 62.100 0.160 0.000 1.010 77 T CB 1.630 70.625 68.868 0.213 0.000 1.068 77 T HN 0.772 nan 8.240 nan 0.000 0.481 78 G N -1.303 107.549 108.800 0.087 0.000 3.075 78 G HA2 0.615 4.581 3.960 0.010 0.000 0.253 78 G HA3 0.615 4.581 3.960 0.010 0.000 0.253 78 G C 0.748 175.536 174.900 -0.187 0.000 1.353 78 G CA -0.588 44.553 45.100 0.067 0.000 1.051 78 G HN 1.951 nan 8.290 nan 0.000 0.553 79 G N -1.627 107.105 108.800 -0.114 0.000 2.141 79 G HA2 -0.213 3.752 3.960 0.010 0.000 0.242 79 G HA3 -0.213 3.752 3.960 0.010 0.000 0.242 79 G C 0.315 175.086 174.900 -0.215 0.000 0.982 79 G CA 0.394 45.395 45.100 -0.165 0.000 0.662 79 G HN 0.809 nan 8.290 nan 0.000 0.527 80 H N 0.561 119.651 119.070 0.032 0.000 2.551 80 H HA 0.555 5.117 4.556 0.009 0.000 0.358 80 H C 0.432 175.779 175.328 0.031 0.000 1.151 80 H CA 0.534 56.598 56.048 0.026 0.000 1.374 80 H CB 1.413 31.187 29.762 0.021 0.000 1.473 80 H HN 0.215 nan 8.280 nan 0.000 0.574 81 S N 0.657 116.447 115.700 0.150 0.000 2.672 81 S HA 0.171 4.647 4.470 0.010 0.000 0.276 81 S C 0.292 174.935 174.600 0.073 0.000 1.207 81 S CA -0.904 57.352 58.200 0.092 0.000 1.002 81 S CB 1.427 64.664 63.200 0.062 0.000 0.998 81 S HN 0.299 nan 8.310 nan 0.000 0.542 82 V N 2.996 122.937 119.914 0.044 0.000 2.694 82 V HA -0.026 4.100 4.120 0.010 0.000 0.306 82 V C 1.652 177.739 176.094 -0.012 0.000 1.054 82 V CA 0.758 63.060 62.300 0.004 0.000 1.161 82 V CB 0.816 32.632 31.823 -0.011 0.000 0.916 82 V HN 1.135 nan 8.190 nan 0.000 0.490 83 S N 3.322 119.003 115.700 -0.032 0.000 2.436 83 S HA 0.139 4.615 4.470 0.010 0.000 0.228 83 S C 0.833 175.408 174.600 -0.041 0.000 1.014 83 S CA 0.439 58.620 58.200 -0.033 0.000 0.950 83 S CB 0.033 63.207 63.200 -0.043 0.000 0.784 83 S HN 1.095 nan 8.310 nan 0.000 0.504 84 A N 2.807 125.593 122.820 -0.057 0.000 2.306 84 A HA 0.764 5.089 4.320 0.010 0.000 0.330 84 A C -2.572 174.973 177.584 -0.066 0.000 1.146 84 A CA -2.241 49.757 52.037 -0.065 0.000 0.827 84 A CB 0.498 19.448 19.000 -0.083 0.000 1.178 84 A HN 0.335 nan 8.150 nan 0.000 0.490 85 P HA 0.119 nan 4.420 nan 0.000 0.274 85 P C 0.213 177.454 177.300 -0.099 0.000 1.246 85 P CA -0.089 62.971 63.100 -0.067 0.000 0.795 85 P CB 0.603 32.275 31.700 -0.048 0.000 1.006 86 Q N 0.624 120.329 119.800 -0.158 0.000 2.112 86 Q HA -0.219 4.127 4.340 0.010 0.000 0.206 86 Q C 1.779 177.694 176.000 -0.141 0.000 0.987 86 Q CA 1.763 57.361 55.803 -0.342 0.000 0.858 86 Q CB -0.192 28.225 28.738 -0.535 0.000 0.905 86 Q HN 0.614 nan 8.270 nan 0.000 0.420 87 E N 0.263 120.451 120.200 -0.020 0.000 2.463 87 E HA -0.165 4.190 4.350 0.010 0.000 0.201 87 E C 0.615 177.328 176.600 0.189 0.000 1.045 87 E CA 0.868 57.331 56.400 0.106 0.000 0.872 87 E CB -0.127 29.621 29.700 0.080 0.000 0.797 87 E HN 0.302 nan 8.360 nan 0.000 0.538 88 N N 0.513 119.252 118.700 0.065 0.000 2.299 88 N HA 0.068 4.814 4.740 0.010 0.000 0.187 88 N C -0.090 175.480 175.510 0.100 0.000 1.099 88 N CA 0.090 53.119 53.050 -0.035 0.000 0.867 88 N CB 0.348 38.748 38.487 -0.145 0.000 0.974 88 N HN 0.137 nan 8.380 nan 0.000 0.477 89 R N 0.764 121.350 120.500 0.144 0.000 2.404 89 R HA 0.514 4.860 4.340 0.010 0.000 0.291 89 R C 0.078 176.398 176.300 0.035 0.000 1.025 89 R CA -0.451 55.657 56.100 0.015 0.000 0.991 89 R CB 1.470 31.715 30.300 -0.092 0.000 1.053 89 R HN 0.122 nan 8.270 nan 0.000 0.479 90 I N -1.557 118.891 120.570 -0.203 0.000 2.934 90 I HA 0.507 4.683 4.170 0.010 0.000 0.306 90 I C -1.371 174.430 176.117 -0.527 0.000 1.110 90 I CA -1.305 59.829 61.300 -0.276 0.000 1.019 90 I CB 2.059 39.910 38.000 -0.248 0.000 1.227 90 I HN 0.450 nan 8.210 nan 0.000 0.434 91 Y N 3.180 123.486 120.300 0.010 0.000 2.332 91 Y HA 0.566 5.122 4.550 0.009 0.000 0.326 91 Y C -0.491 175.414 175.900 0.008 0.000 0.978 91 Y CA -0.923 57.191 58.100 0.022 0.000 1.205 91 Y CB 2.122 40.583 38.460 0.001 0.000 1.131 91 Y HN 0.276 nan 8.280 nan 0.000 0.462 92 V N 5.278 125.279 119.914 0.146 0.000 2.333 92 V HA 0.218 4.344 4.120 0.010 0.000 0.274 92 V C -0.024 176.088 176.094 0.029 0.000 1.028 92 V CA -0.686 61.667 62.300 0.089 0.000 0.851 92 V CB 1.070 32.978 31.823 0.140 0.000 1.000 92 V HN 0.700 nan 8.190 nan 0.000 0.456 93 M N 4.949 124.534 119.600 -0.024 0.000 2.201 93 M HA 0.333 4.819 4.480 0.010 0.000 0.345 93 M C -0.361 175.854 176.300 -0.142 0.000 1.352 93 M CA -0.181 55.066 55.300 -0.090 0.000 1.218 93 M CB 0.130 32.671 32.600 -0.099 0.000 1.512 93 M HN 0.567 nan 8.290 nan 0.000 0.447 94 D N 2.384 122.662 120.400 -0.204 0.000 2.380 94 D HA 0.165 4.811 4.640 0.010 0.000 0.230 94 D C 0.853 177.057 176.300 -0.160 0.000 1.154 94 D CA 0.173 54.053 54.000 -0.200 0.000 0.859 94 D CB 0.996 41.597 40.800 -0.332 0.000 1.045 94 D HN 0.752 nan 8.370 nan 0.000 0.495 95 S N 2.156 117.779 115.700 -0.129 0.000 2.419 95 S HA -0.135 4.341 4.470 0.010 0.000 0.233 95 S C 1.157 175.726 174.600 -0.052 0.000 1.016 95 S CA 0.432 58.569 58.200 -0.104 0.000 0.974 95 S CB -0.455 62.701 63.200 -0.073 0.000 0.786 95 S HN 0.502 nan 8.310 nan 0.000 0.492 96 V N 1.717 121.620 119.914 -0.019 0.000 5.830 96 V HA -0.242 3.884 4.120 0.010 0.000 0.274 96 V C 0.839 176.955 176.094 0.037 0.000 0.632 96 V CA 0.982 63.299 62.300 0.028 0.000 0.594 96 V CB -2.970 28.876 31.823 0.038 0.000 0.249 96 V HN 0.604 nan 8.190 nan 0.000 0.697 97 F N 1.065 120.955 119.950 -0.100 0.000 2.154 97 F HA -0.257 4.268 4.527 -0.005 0.000 0.301 97 F C 2.039 177.766 175.800 -0.122 0.000 1.087 97 F CA 2.658 60.592 58.000 -0.111 0.000 1.274 97 F CB 0.005 38.938 39.000 -0.112 0.000 1.009 97 F HN 0.446 nan 8.300 nan 0.000 0.485 98 M N -0.679 118.873 119.600 -0.079 0.000 2.267 98 M HA -0.158 4.328 4.480 0.010 0.000 0.263 98 M C 0.117 175.975 176.300 -0.737 0.000 1.063 98 M CA 1.771 56.867 55.300 -0.339 0.000 1.090 98 M CB -0.381 32.068 32.600 -0.253 0.000 1.392 98 M HN 0.050 nan 8.290 nan 0.000 0.422 99 H N -0.480 118.552 119.070 -0.065 0.000 2.514 99 H HA 0.210 4.773 4.556 0.012 0.000 0.226 99 H C 0.358 175.656 175.328 -0.050 0.000 1.421 99 H CA -0.338 55.681 56.048 -0.048 0.000 1.394 99 H CB 0.152 29.905 29.762 -0.015 0.000 1.701 99 H HN 0.167 nan 8.280 nan 0.000 0.515 100 L N 2.102 123.292 121.223 -0.056 0.000 2.362 100 L HA -0.086 4.259 4.340 0.010 0.000 0.219 100 L C 2.271 179.148 176.870 0.012 0.000 1.134 100 L CA 1.742 56.516 54.840 -0.111 0.000 0.807 100 L CB -0.328 41.553 42.059 -0.296 0.000 0.927 100 L HN 0.446 nan 8.230 nan 0.000 0.447 101 T N -4.116 110.550 114.554 0.188 0.000 3.113 101 T HA -0.103 4.252 4.350 0.010 0.000 0.263 101 T C 1.211 175.978 174.700 0.112 0.000 1.143 101 T CA 0.855 63.091 62.100 0.227 0.000 1.090 101 T CB -0.288 68.694 68.868 0.190 0.000 0.922 101 T HN 0.502 nan 8.240 nan 0.000 0.521 102 E N 1.832 122.077 120.200 0.074 0.000 3.385 102 E HA 0.227 4.583 4.350 0.010 0.000 0.206 102 E C -0.116 176.494 176.600 0.016 0.000 0.997 102 E CA -0.372 56.058 56.400 0.051 0.000 1.278 102 E CB 0.486 30.220 29.700 0.056 0.000 1.165 102 E HN 0.627 nan 8.360 nan 0.000 0.452 103 S N 1.235 116.918 115.700 -0.027 0.000 2.576 103 S HA 0.267 4.743 4.470 0.010 0.000 0.272 103 S C 0.216 174.768 174.600 -0.080 0.000 1.352 103 S CA -0.452 57.702 58.200 -0.077 0.000 1.021 103 S CB 1.104 64.227 63.200 -0.128 0.000 0.887 103 S HN 0.395 nan 8.310 nan 0.000 0.542 104 R N -0.320 120.101 120.500 -0.132 0.000 2.712 104 R HA 0.490 4.836 4.340 0.010 0.000 0.272 104 R C -2.209 173.970 176.300 -0.202 0.000 1.032 104 R CA -0.907 55.112 56.100 -0.135 0.000 0.874 104 R CB 0.456 30.723 30.300 -0.055 0.000 1.256 104 R HN 0.493 nan 8.270 nan 0.000 0.468 105 V N 2.403 122.236 119.914 -0.135 0.000 2.407 105 V HA 0.345 4.471 4.120 0.010 0.000 0.278 105 V C -0.327 175.797 176.094 0.050 0.000 1.037 105 V CA -0.697 61.563 62.300 -0.067 0.000 0.900 105 V CB 0.888 32.700 31.823 -0.018 0.000 0.983 105 V HN 0.560 nan 8.190 nan 0.000 0.459 106 H N 3.126 122.252 119.070 0.093 0.000 2.517 106 H HA 0.496 5.059 4.556 0.012 0.000 0.317 106 H C -0.355 174.934 175.328 -0.065 0.000 1.080 106 H CA -0.670 55.423 56.048 0.074 0.000 1.301 106 H CB 1.746 31.717 29.762 0.347 0.000 1.425 106 H HN 0.407 nan 8.280 nan 0.000 0.471 107 V N 5.568 125.318 119.914 -0.272 0.000 2.407 107 V HA 0.226 4.352 4.120 0.010 0.000 0.278 107 V C -0.420 175.337 176.094 -0.560 0.000 1.037 107 V CA -0.531 61.536 62.300 -0.389 0.000 0.900 107 V CB 0.142 31.754 31.823 -0.352 0.000 0.983 107 V HN 0.610 nan 8.190 nan 0.000 0.459 108 Y N 1.379 121.495 120.300 -0.307 0.000 2.570 108 Y HA 0.435 4.990 4.550 0.009 0.000 0.345 108 Y C 0.127 175.931 175.900 -0.160 0.000 1.014 108 Y CA -0.902 57.085 58.100 -0.189 0.000 1.063 108 Y CB 1.830 40.243 38.460 -0.077 0.000 1.272 108 Y HN 0.558 nan 8.280 nan 0.000 0.477 109 D N 1.425 121.863 120.400 0.063 0.000 2.313 109 D HA 0.009 4.655 4.640 0.010 0.000 0.239 109 D C 0.284 176.598 176.300 0.024 0.000 1.142 109 D CA -0.188 53.805 54.000 -0.011 0.000 0.847 109 D CB 0.712 41.473 40.800 -0.065 0.000 1.082 109 D HN 0.623 nan 8.370 nan 0.000 0.480 110 Y N 1.742 122.055 120.300 0.021 0.000 2.509 110 Y HA -0.041 4.515 4.550 0.010 0.000 0.293 110 Y C 1.962 177.877 175.900 0.025 0.000 1.133 110 Y CA 1.161 59.265 58.100 0.007 0.000 1.283 110 Y CB -0.650 37.813 38.460 0.004 0.000 1.001 110 Y HN 0.292 nan 8.280 nan 0.000 0.555 111 T N -1.440 112.812 114.554 -0.503 0.000 2.985 111 T HA -0.082 4.274 4.350 0.010 0.000 0.266 111 T C 1.040 175.666 174.700 -0.123 0.000 1.076 111 T CA 1.165 63.058 62.100 -0.345 0.000 1.135 111 T CB -0.454 68.183 68.868 -0.385 0.000 0.890 111 T HN 0.615 nan 8.240 nan 0.000 0.480 112 N N -0.377 118.274 118.700 -0.083 0.000 2.036 112 N HA 0.257 5.003 4.740 0.010 0.000 0.228 112 N C 1.300 176.819 175.510 0.016 0.000 1.368 112 N CA 0.341 53.374 53.050 -0.029 0.000 0.846 112 N CB 0.018 38.484 38.487 -0.035 0.000 1.145 112 N HN 0.533 nan 8.380 nan 0.000 0.502 113 G N 0.757 109.586 108.800 0.048 0.000 2.162 113 G HA2 -0.362 3.604 3.960 0.010 0.000 0.260 113 G HA3 -0.362 3.604 3.960 0.010 0.000 0.260 113 G C -0.178 174.876 174.900 0.256 0.000 0.976 113 G CA 0.464 45.631 45.100 0.112 0.000 0.655 113 G HN 0.663 nan 8.290 nan 0.000 0.533 114 K N 0.018 120.521 120.400 0.171 0.000 2.368 114 K HA 0.463 4.789 4.320 0.010 0.000 0.282 114 K C -0.022 176.629 176.600 0.086 0.000 1.035 114 K CA -0.864 55.501 56.287 0.129 0.000 0.973 114 K CB 0.122 32.639 32.500 0.029 0.000 0.957 114 K HN 0.080 nan 8.250 nan 0.000 0.474 115 F N 5.896 125.716 119.950 -0.218 0.000 2.504 115 F HA 0.103 4.635 4.527 0.009 0.000 0.369 115 F C 0.359 175.944 175.800 -0.358 0.000 1.082 115 F CA 0.004 57.617 58.000 -0.644 0.000 1.216 115 F CB 0.452 39.116 39.000 -0.560 0.000 1.108 115 F HN 0.533 nan 8.300 nan 0.000 0.554 116 L N 5.011 125.742 121.223 -0.820 0.000 2.575 116 L HA 0.481 4.827 4.340 0.010 0.000 0.228 116 L C 1.013 177.583 176.870 -0.500 0.000 1.075 116 L CA 0.375 54.927 54.840 -0.481 0.000 0.867 116 L CB -0.224 41.629 42.059 -0.344 0.000 1.097 116 L HN 0.849 nan 8.230 nan 0.000 0.485 117 G N 0.441 108.676 108.800 -0.942 0.000 2.343 117 G HA2 0.398 4.364 3.960 0.010 0.000 0.289 117 G HA3 0.398 4.364 3.960 0.010 0.000 0.289 117 G C -1.565 173.044 174.900 -0.486 0.000 1.295 117 G CA -0.298 44.506 45.100 -0.494 0.000 0.869 117 G HN -0.038 nan 8.290 nan 0.000 0.522 118 M N -1.866 117.675 119.600 -0.098 0.000 2.732 118 M HA 0.783 5.269 4.480 0.010 0.000 0.272 118 M C -1.822 174.470 176.300 -0.014 0.000 1.203 118 M CA -1.083 54.234 55.300 0.028 0.000 0.841 118 M CB 2.144 34.910 32.600 0.275 0.000 1.685 118 M HN 0.717 nan 8.290 nan 0.000 0.492 119 V N 1.917 121.766 119.914 -0.109 0.000 2.483 119 V HA 0.580 4.706 4.120 0.010 0.000 0.297 119 V C -2.365 173.553 176.094 -0.293 0.000 1.027 119 V CA -1.303 60.758 62.300 -0.399 0.000 0.855 119 V CB 1.949 33.350 31.823 -0.704 0.000 0.995 119 V HN 0.720 nan 8.190 nan 0.000 0.424 120 P HA 0.235 nan 4.420 nan 0.000 0.276 120 P C 0.212 177.479 177.300 -0.055 0.000 1.230 120 P CA 0.057 63.131 63.100 -0.043 0.000 0.776 120 P CB 1.044 32.799 31.700 0.092 0.000 0.888 121 T N -0.889 113.636 114.554 -0.048 0.000 3.460 121 T HA 0.542 4.898 4.350 0.010 0.000 0.304 121 T C 0.685 175.332 174.700 -0.088 0.000 0.991 121 T CA 0.290 62.352 62.100 -0.062 0.000 0.975 121 T CB -0.489 68.318 68.868 -0.102 0.000 1.196 121 T HN 0.602 nan 8.240 nan 0.000 0.490 122 A N 1.851 124.639 122.820 -0.054 0.000 5.584 122 A HA -0.155 4.170 4.320 0.010 0.000 0.303 122 A C -0.040 177.535 177.584 -0.015 0.000 1.923 122 A CA 0.768 52.762 52.037 -0.072 0.000 0.717 122 A CB -1.754 17.025 19.000 -0.368 0.000 1.281 122 A HN 1.176 nan 8.150 nan 0.000 0.379 123 F N 3.223 123.080 119.950 -0.154 0.000 2.444 123 F HA 0.451 4.975 4.527 -0.005 0.000 0.360 123 F C 1.279 177.046 175.800 -0.055 0.000 1.106 123 F CA 0.510 58.463 58.000 -0.078 0.000 1.170 123 F CB -0.195 38.778 39.000 -0.044 0.000 1.113 123 F HN 0.847 nan 8.300 nan 0.000 0.521 124 N N 4.186 122.514 118.700 -0.620 0.000 2.688 124 N HA -0.174 4.572 4.740 0.010 0.000 0.258 124 N C 0.135 175.553 175.510 -0.153 0.000 1.016 124 N CA 0.212 52.979 53.050 -0.471 0.000 0.747 124 N CB -0.729 37.323 38.487 -0.725 0.000 0.895 124 N HN 0.973 nan 8.380 nan 0.000 0.543 125 G N 0.987 109.706 108.800 -0.135 0.000 2.554 125 G HA2 0.151 4.117 3.960 0.010 0.000 0.238 125 G HA3 0.151 4.117 3.960 0.010 0.000 0.238 125 G C -0.411 174.454 174.900 -0.059 0.000 1.259 125 G CA -0.093 44.962 45.100 -0.074 0.000 0.843 125 G HN 0.605 nan 8.290 nan 0.000 0.582 126 H N -0.959 117.986 119.070 -0.208 0.000 2.670 126 H HA 0.633 5.193 4.556 0.006 0.000 0.361 126 H C -0.929 174.352 175.328 -0.079 0.000 1.169 126 H CA -0.645 55.304 56.048 -0.166 0.000 1.198 126 H CB 2.597 32.189 29.762 -0.284 0.000 1.700 126 H HN 0.405 nan 8.280 nan 0.000 0.542 127 V N 2.024 122.079 119.914 0.236 0.000 3.012 127 V HA 0.301 4.427 4.120 0.010 0.000 0.307 127 V C -1.507 174.779 176.094 0.320 0.000 1.166 127 V CA -0.428 62.038 62.300 0.275 0.000 0.974 127 V CB 2.375 34.228 31.823 0.050 0.000 1.040 127 V HN 0.974 nan 8.190 nan 0.000 0.428 128 Q N 3.865 123.800 119.800 0.224 0.000 2.565 128 Q HA 0.815 5.160 4.340 0.010 0.000 0.294 128 Q C -2.061 173.812 176.000 -0.211 0.000 1.005 128 Q CA -0.943 54.848 55.803 -0.020 0.000 0.771 128 Q CB 2.474 31.151 28.738 -0.101 0.000 1.486 128 Q HN 0.477 nan 8.270 nan 0.000 0.422 129 V N 1.601 121.323 119.914 -0.321 0.000 2.547 129 V HA 0.390 4.515 4.120 0.010 0.000 0.299 129 V C 0.189 176.006 176.094 -0.462 0.000 1.040 129 V CA -0.567 61.435 62.300 -0.497 0.000 0.913 129 V CB 1.527 33.001 31.823 -0.582 0.000 0.992 129 V HN 0.924 nan 8.190 nan 0.000 0.449 130 S N 3.138 118.440 115.700 -0.663 0.000 2.558 130 S HA 0.023 4.499 4.470 0.010 0.000 0.288 130 S C 0.964 175.438 174.600 -0.210 0.000 1.318 130 S CA -0.236 57.682 58.200 -0.469 0.000 1.056 130 S CB 0.199 63.106 63.200 -0.488 0.000 0.853 130 S HN 0.698 nan 8.310 nan 0.000 0.505 131 N N 2.196 120.844 118.700 -0.086 0.000 2.205 131 N HA -0.128 4.618 4.740 0.010 0.000 0.186 131 N C 1.098 176.589 175.510 -0.033 0.000 1.015 131 N CA 1.580 54.602 53.050 -0.045 0.000 0.862 131 N CB -0.529 37.953 38.487 -0.007 0.000 0.986 131 N HN 0.942 nan 8.380 nan 0.000 0.429 132 D N -1.186 119.195 120.400 -0.032 0.000 2.349 132 D HA 0.092 4.737 4.640 0.010 0.000 0.224 132 D C 1.178 177.487 176.300 0.015 0.000 1.029 132 D CA 0.654 54.652 54.000 -0.004 0.000 0.879 132 D CB -0.462 40.338 40.800 0.001 0.000 0.906 132 D HN 0.196 nan 8.370 nan 0.000 0.528 133 G N 0.637 109.422 108.800 -0.025 0.000 2.162 133 G HA2 -0.382 3.584 3.960 0.010 0.000 0.260 133 G HA3 -0.382 3.584 3.960 0.010 0.000 0.260 133 G C 1.042 176.026 174.900 0.141 0.000 0.976 133 G CA 0.618 45.756 45.100 0.063 0.000 0.655 133 G HN 0.477 nan 8.290 nan 0.000 0.533 134 K N -0.875 119.539 120.400 0.023 0.000 2.242 134 K HA 0.138 4.464 4.320 0.010 0.000 0.200 134 K C 0.818 177.424 176.600 0.010 0.000 1.050 134 K CA 0.622 56.934 56.287 0.041 0.000 0.981 134 K CB 0.162 32.674 32.500 0.020 0.000 0.795 134 K HN 0.167 nan 8.250 nan 0.000 0.477 135 K N 0.848 121.182 120.400 -0.111 0.000 2.435 135 K HA 0.436 4.762 4.320 0.010 0.000 0.251 135 K C -0.597 175.798 176.600 -0.342 0.000 0.954 135 K CA -0.581 55.616 56.287 -0.149 0.000 0.820 135 K CB 2.212 34.635 32.500 -0.129 0.000 1.292 135 K HN -0.081 nan 8.250 nan 0.000 0.436 136 I N 2.146 122.613 120.570 -0.172 0.000 2.377 136 I HA 0.319 4.495 4.170 0.010 0.000 0.293 136 I C -0.559 175.569 176.117 0.018 0.000 0.987 136 I CA -0.849 60.320 61.300 -0.219 0.000 1.185 136 I CB 0.780 38.697 38.000 -0.139 0.000 1.341 136 I HN 0.362 nan 8.210 nan 0.000 0.455 137 Y N 3.995 124.343 120.300 0.080 0.000 2.331 137 Y HA 0.424 4.979 4.550 0.009 0.000 0.338 137 Y C 0.734 176.840 175.900 0.343 0.000 0.992 137 Y CA -0.966 57.270 58.100 0.226 0.000 1.121 137 Y CB 1.913 40.459 38.460 0.144 0.000 1.184 137 Y HN 0.513 nan 8.280 nan 0.000 0.469 138 T N 1.325 116.174 114.554 0.492 0.000 2.942 138 T HA 0.670 5.026 4.350 0.010 0.000 0.289 138 T C -0.707 174.053 174.700 0.101 0.000 1.044 138 T CA -1.032 61.228 62.100 0.266 0.000 1.023 138 T CB 2.175 71.109 68.868 0.110 0.000 1.123 138 T HN 0.694 nan 8.240 nan 0.000 0.512 139 M N 2.150 121.581 119.600 -0.281 0.000 2.263 139 M HA 0.570 5.056 4.480 0.010 0.000 0.295 139 M C -1.157 175.021 176.300 -0.203 0.000 1.028 139 M CA -0.171 54.895 55.300 -0.389 0.000 0.921 139 M CB 1.855 33.838 32.600 -1.028 0.000 1.601 139 M HN 1.020 nan 8.290 nan 0.000 0.440 140 T N 1.647 116.137 114.554 -0.106 0.000 2.731 140 T HA 0.667 5.023 4.350 0.010 0.000 0.300 140 T C -1.489 173.144 174.700 -0.111 0.000 1.283 140 T CA -0.289 61.738 62.100 -0.121 0.000 1.005 140 T CB 2.237 70.988 68.868 -0.195 0.000 1.420 140 T HN 0.678 nan 8.240 nan 0.000 0.503 141 T N 2.032 116.504 114.554 -0.136 0.000 2.841 141 T HA 0.671 5.027 4.350 0.010 0.000 0.285 141 T C -1.616 172.948 174.700 -0.226 0.000 0.991 141 T CA -0.252 61.792 62.100 -0.092 0.000 0.966 141 T CB 0.542 69.446 68.868 0.061 0.000 0.962 141 T HN 0.438 nan 8.240 nan 0.000 0.438 142 Y N 1.152 121.419 120.300 -0.056 0.000 2.528 142 Y HA 0.649 5.206 4.550 0.013 0.000 0.335 142 Y C 0.447 176.214 175.900 -0.222 0.000 1.093 142 Y CA -0.874 57.199 58.100 -0.044 0.000 1.134 142 Y CB 1.488 39.932 38.460 -0.025 0.000 1.253 142 Y HN 0.673 nan 8.280 nan 0.000 0.478 143 H N -1.072 118.079 119.070 0.134 0.000 2.865 143 H HA 0.286 4.845 4.556 0.006 0.000 0.372 143 H C 0.165 175.526 175.328 0.054 0.000 1.173 143 H CA -0.821 55.261 56.048 0.056 0.000 1.147 143 H CB 1.758 31.513 29.762 -0.011 0.000 1.805 143 H HN 0.673 nan 8.280 nan 0.000 0.553 144 E N 0.831 121.120 120.200 0.149 0.000 2.160 144 E HA -0.126 4.230 4.350 0.010 0.000 0.195 144 E C 0.525 177.165 176.600 0.066 0.000 0.991 144 E CA 0.981 57.426 56.400 0.074 0.000 0.810 144 E CB 0.303 30.029 29.700 0.044 0.000 0.742 144 E HN 0.255 nan 8.360 nan 0.000 0.466 145 R N -0.422 120.122 120.500 0.073 0.000 2.668 145 R HA 0.278 4.624 4.340 0.010 0.000 0.435 145 R C 0.678 176.995 176.300 0.029 0.000 1.059 145 R CA -0.112 56.012 56.100 0.040 0.000 1.073 145 R CB 0.138 30.446 30.300 0.015 0.000 1.401 145 R HN 0.189 nan 8.270 nan 0.000 0.590 146 I N -0.684 119.930 120.570 0.073 0.000 4.701 146 I HA -0.468 3.707 4.170 0.010 0.000 0.046 146 I C 1.370 177.417 176.117 -0.117 0.000 0.626 146 I CA 2.512 63.837 61.300 0.042 0.000 0.723 146 I CB -1.437 36.581 38.000 0.030 0.000 0.675 146 I HN 0.246 nan 8.210 nan 0.000 0.157 147 T N 0.440 114.913 114.554 -0.135 0.000 3.086 147 T HA 0.352 4.708 4.350 0.010 0.000 0.250 147 T C 0.380 174.950 174.700 -0.216 0.000 1.074 147 T CA 0.295 62.266 62.100 -0.215 0.000 0.988 147 T CB -0.084 68.704 68.868 -0.133 0.000 0.988 147 T HN 0.744 nan 8.240 nan 0.000 0.530 148 R N -0.788 119.618 120.500 -0.157 0.000 2.766 148 R HA 0.680 5.026 4.340 0.010 0.000 0.270 148 R C -0.120 176.167 176.300 -0.022 0.000 1.035 148 R CA -0.629 55.406 56.100 -0.110 0.000 0.911 148 R CB 0.484 30.748 30.300 -0.061 0.000 1.243 148 R HN 0.361 nan 8.270 nan 0.000 0.460 149 G N 0.863 109.674 108.800 0.019 0.000 2.710 149 G HA2 -0.179 3.787 3.960 0.010 0.000 0.668 149 G HA3 -0.179 3.787 3.960 0.010 0.000 0.668 149 G C -1.227 173.759 174.900 0.142 0.000 1.320 149 G CA -0.233 44.908 45.100 0.067 0.000 0.860 149 G HN 0.804 nan 8.290 nan 0.000 0.538 150 K N 0.092 120.548 120.400 0.092 0.000 2.448 150 K HA 0.313 4.638 4.320 0.010 0.000 0.278 150 K C 0.903 177.523 176.600 0.033 0.000 1.009 150 K CA -0.206 56.121 56.287 0.067 0.000 0.995 150 K CB 0.360 32.874 32.500 0.022 0.000 0.917 150 K HN 0.679 nan 8.250 nan 0.000 0.481 151 R N 2.126 122.595 120.500 -0.051 0.000 2.340 151 R HA 0.107 4.453 4.340 0.010 0.000 0.300 151 R C -1.126 175.064 176.300 -0.183 0.000 1.069 151 R CA -0.090 55.801 56.100 -0.348 0.000 0.984 151 R CB 0.786 30.917 30.300 -0.282 0.000 1.003 151 R HN 0.521 nan 8.270 nan 0.000 0.459 152 S N 3.692 119.293 115.700 -0.165 0.000 2.733 152 S HA 0.194 4.670 4.470 0.010 0.000 0.307 152 S C -1.483 173.121 174.600 0.006 0.000 1.127 152 S CA -0.913 57.265 58.200 -0.037 0.000 1.097 152 S CB 1.312 64.526 63.200 0.023 0.000 1.003 152 S HN 0.571 nan 8.310 nan 0.000 0.477 153 D N 2.693 123.078 120.400 -0.025 0.000 2.264 153 D HA 0.494 5.139 4.640 0.010 0.000 0.250 153 D C 0.012 176.332 176.300 0.033 0.000 1.113 153 D CA -0.095 53.900 54.000 -0.009 0.000 0.871 153 D CB 1.473 42.244 40.800 -0.047 0.000 1.167 153 D HN 0.382 nan 8.370 nan 0.000 0.447 154 V N -0.606 119.354 119.914 0.076 0.000 3.049 154 V HA 0.627 4.753 4.120 0.010 0.000 0.309 154 V C -0.623 175.543 176.094 0.121 0.000 1.148 154 V CA -0.940 61.437 62.300 0.129 0.000 0.990 154 V CB 1.871 33.834 31.823 0.233 0.000 1.039 154 V HN 0.178 nan 8.190 nan 0.000 0.430 155 V N 2.792 122.800 119.914 0.157 0.000 2.439 155 V HA 0.516 4.642 4.120 0.010 0.000 0.282 155 V C 0.123 176.386 176.094 0.282 0.000 1.039 155 V CA -0.184 62.243 62.300 0.211 0.000 0.913 155 V CB 1.284 33.235 31.823 0.214 0.000 0.983 155 V HN 1.039 nan 8.190 nan 0.000 0.460 156 E N 2.977 123.414 120.200 0.395 0.000 2.195 156 E HA 0.570 4.925 4.350 0.010 0.000 0.271 156 E C -1.383 175.536 176.600 0.532 0.000 0.923 156 E CA -0.709 56.002 56.400 0.518 0.000 0.790 156 E CB 2.566 32.758 29.700 0.821 0.000 1.155 156 E HN 0.422 nan 8.360 nan 0.000 0.402 157 V N 2.980 123.076 119.914 0.303 0.000 2.370 157 V HA 0.306 4.432 4.120 0.010 0.000 0.283 157 V C -0.997 175.166 176.094 0.114 0.000 1.023 157 V CA -0.709 61.772 62.300 0.302 0.000 0.857 157 V CB 0.221 32.138 31.823 0.156 0.000 0.985 157 V HN 0.593 nan 8.190 nan 0.000 0.443 158 W N 1.902 123.251 121.300 0.081 0.000 2.666 158 W HA 0.487 5.153 4.660 0.010 0.000 0.334 158 W C -0.037 176.492 176.519 0.015 0.000 1.051 158 W CA -0.939 56.437 57.345 0.052 0.000 1.224 158 W CB 1.121 30.647 29.460 0.111 0.000 1.405 158 W HN 0.555 nan 8.180 nan 0.000 0.513 159 D N 1.116 121.634 120.400 0.198 0.000 2.390 159 D HA 0.340 4.986 4.640 0.010 0.000 0.249 159 D C 1.048 177.461 176.300 0.189 0.000 1.144 159 D CA 0.424 54.507 54.000 0.138 0.000 0.880 159 D CB 1.575 42.425 40.800 0.083 0.000 1.182 159 D HN 0.418 nan 8.370 nan 0.000 0.451 160 A N 3.641 126.552 122.820 0.150 0.000 1.930 160 A HA -0.134 4.192 4.320 0.010 0.000 0.217 160 A C 1.658 179.354 177.584 0.187 0.000 1.175 160 A CA 1.198 53.353 52.037 0.197 0.000 0.627 160 A CB -0.163 18.996 19.000 0.264 0.000 0.815 160 A HN 0.654 nan 8.150 nan 0.000 0.443 161 D N -0.692 119.787 120.400 0.131 0.000 2.240 161 D HA -0.001 4.644 4.640 0.010 0.000 0.206 161 D C 1.647 178.005 176.300 0.097 0.000 0.963 161 D CA 0.780 54.835 54.000 0.092 0.000 0.863 161 D CB -0.032 40.803 40.800 0.058 0.000 0.973 161 D HN 0.183 nan 8.370 nan 0.000 0.501 162 K N 0.324 120.790 120.400 0.110 0.000 2.356 162 K HA 0.180 4.506 4.320 0.010 0.000 0.195 162 K C 0.666 177.369 176.600 0.172 0.000 1.037 162 K CA -0.142 56.214 56.287 0.115 0.000 1.014 162 K CB 0.596 33.147 32.500 0.085 0.000 0.815 162 K HN 0.155 nan 8.250 nan 0.000 0.507 163 L N 2.531 123.893 121.223 0.231 0.000 3.677 163 L HA -0.213 4.133 4.340 0.010 0.000 0.464 163 L C -0.316 176.872 176.870 0.530 0.000 1.278 163 L CA 0.701 55.754 54.840 0.355 0.000 0.806 163 L CB -2.253 39.945 42.059 0.230 0.000 1.610 163 L HN 0.226 nan 8.230 nan 0.000 0.867 164 T N -3.086 111.719 114.554 0.418 0.000 2.887 164 T HA 0.596 4.951 4.350 0.010 0.000 0.288 164 T C -0.476 174.072 174.700 -0.252 0.000 1.021 164 T CA -0.788 61.414 62.100 0.170 0.000 1.000 164 T CB 2.338 71.238 68.868 0.053 0.000 1.034 164 T HN 0.148 nan 8.240 nan 0.000 0.467 165 F N 1.644 120.979 119.950 -1.026 0.000 2.495 165 F HA 0.365 4.897 4.527 0.009 0.000 0.365 165 F C 1.005 176.453 175.800 -0.586 0.000 1.090 165 F CA -0.283 56.872 58.000 -1.408 0.000 1.235 165 F CB 0.730 39.002 39.000 -1.212 0.000 1.119 165 F HN 0.837 nan 8.300 nan 0.000 0.562 166 E N 3.052 122.446 120.200 -1.345 0.000 2.288 166 E HA 0.143 4.499 4.350 0.010 0.000 0.200 166 E C -0.319 175.617 176.600 -1.106 0.000 0.880 166 E CA -0.105 55.749 56.400 -0.909 0.000 0.971 166 E CB 0.566 30.005 29.700 -0.436 0.000 0.954 166 E HN 0.428 nan 8.360 nan 0.000 0.489 167 K N 1.083 120.768 120.400 -1.192 0.000 2.542 167 K HA 0.216 4.541 4.320 0.010 0.000 0.259 167 K C -1.835 174.658 176.600 -0.178 0.000 0.932 167 K CA -0.318 55.646 56.287 -0.539 0.000 0.820 167 K CB 2.503 34.869 32.500 -0.223 0.000 1.345 167 K HN -0.080 nan 8.250 nan 0.000 0.432 168 E N 4.574 124.875 120.200 0.168 0.000 2.171 168 E HA 0.377 4.733 4.350 0.010 0.000 0.271 168 E C -1.130 175.559 176.600 0.150 0.000 0.916 168 E CA -0.648 55.922 56.400 0.283 0.000 0.774 168 E CB 1.085 30.976 29.700 0.318 0.000 1.128 168 E HN 0.443 nan 8.360 nan 0.000 0.403 169 I N 3.370 124.027 120.570 0.146 0.000 2.389 169 I HA 0.190 4.365 4.170 0.010 0.000 0.288 169 I C -0.298 175.884 176.117 0.109 0.000 0.999 169 I CA -0.737 60.630 61.300 0.111 0.000 1.129 169 I CB 1.951 40.013 38.000 0.103 0.000 1.288 169 I HN 0.417 nan 8.210 nan 0.000 0.444 170 S N 7.137 122.885 115.700 0.080 0.000 2.531 170 S HA 0.453 4.929 4.470 0.010 0.000 0.279 170 S C -0.060 174.536 174.600 -0.007 0.000 1.305 170 S CA -0.421 57.803 58.200 0.038 0.000 1.058 170 S CB 0.376 63.588 63.200 0.019 0.000 0.899 170 S HN 0.329 nan 8.310 nan 0.000 0.493 171 L N 4.147 125.325 121.223 -0.075 0.000 2.332 171 L HA 0.572 4.918 4.340 0.010 0.000 0.269 171 L C -2.054 174.633 176.870 -0.304 0.000 1.016 171 L CA -2.634 52.047 54.840 -0.265 0.000 0.809 171 L CB 0.827 42.794 42.059 -0.154 0.000 1.280 171 L HN 0.363 nan 8.230 nan 0.000 0.447 172 P HA 0.124 nan 4.420 nan 0.000 0.271 172 P C -2.529 174.673 177.300 -0.162 0.000 1.218 172 P CA -1.463 61.469 63.100 -0.281 0.000 0.780 172 P CB -0.073 31.441 31.700 -0.310 0.000 0.901 173 P HA 0.079 nan 4.420 nan 0.000 0.231 173 P C 0.097 177.380 177.300 -0.029 0.000 1.756 173 P CA 0.305 63.369 63.100 -0.060 0.000 0.990 173 P CB -0.647 31.026 31.700 -0.046 0.000 1.973 174 K N -0.023 120.358 120.400 -0.031 0.000 2.637 174 K HA 0.162 4.488 4.320 0.010 0.000 0.184 174 K C 0.218 176.826 176.600 0.013 0.000 1.200 174 K CA -0.748 55.544 56.287 0.007 0.000 1.122 174 K CB 0.063 32.573 32.500 0.017 0.000 0.926 174 K HN -0.044 nan 8.250 nan 0.000 0.535 175 R N 0.598 121.089 120.500 -0.015 0.000 2.698 175 R HA 0.150 4.496 4.340 0.010 0.000 0.266 175 R C 0.071 176.365 176.300 -0.011 0.000 1.026 175 R CA -0.485 55.596 56.100 -0.031 0.000 1.102 175 R CB 0.323 30.580 30.300 -0.072 0.000 0.978 175 R HN 0.030 nan 8.270 nan 0.000 0.436 176 V N 3.316 123.207 119.914 -0.038 0.000 2.540 176 V HA -0.010 4.116 4.120 0.010 0.000 0.297 176 V C -0.339 175.761 176.094 0.010 0.000 1.024 176 V CA 0.524 62.843 62.300 0.033 0.000 1.105 176 V CB 0.248 32.078 31.823 0.012 0.000 0.938 176 V HN 0.846 nan 8.190 nan 0.000 0.482 177 Q N 5.578 125.458 119.800 0.134 0.000 2.340 177 Q HA 0.721 5.067 4.340 0.010 0.000 0.259 177 Q C 0.137 176.275 176.000 0.231 0.000 0.964 177 Q CA 0.099 56.008 55.803 0.176 0.000 0.900 177 Q CB 1.805 30.699 28.738 0.261 0.000 1.228 177 Q HN 1.065 nan 8.270 nan 0.000 0.449 178 G N 1.299 110.259 108.800 0.267 0.000 2.320 178 G HA2 0.243 4.209 3.960 0.010 0.000 0.296 178 G HA3 0.243 4.209 3.960 0.010 0.000 0.296 178 G C -1.325 173.758 174.900 0.306 0.000 1.306 178 G CA -1.073 44.209 45.100 0.303 0.000 0.836 178 G HN 0.414 nan 8.290 nan 0.000 0.517 179 L N 0.586 121.959 121.223 0.250 0.000 2.473 179 L HA 0.213 4.558 4.340 0.010 0.000 0.268 179 L C 0.521 177.432 176.870 0.068 0.000 1.215 179 L CA -0.625 54.248 54.840 0.055 0.000 0.823 179 L CB 0.370 42.391 42.059 -0.064 0.000 1.099 179 L HN 0.445 nan 8.230 nan 0.000 0.483 180 N N 1.757 120.338 118.700 -0.197 0.000 3.254 180 N HA 0.080 4.826 4.740 0.010 0.000 0.308 180 N C -0.780 174.699 175.510 -0.051 0.000 1.281 180 N CA 0.074 52.990 53.050 -0.225 0.000 1.212 180 N CB -0.172 38.105 38.487 -0.350 0.000 1.478 180 N HN 0.350 nan 8.380 nan 0.000 0.548 181 Y N 0.522 120.926 120.300 0.173 0.000 2.497 181 Y HA -0.043 4.508 4.550 0.003 0.000 0.334 181 Y C 1.765 177.775 175.900 0.185 0.000 1.199 181 Y CA -0.244 57.980 58.100 0.207 0.000 1.425 181 Y CB 0.755 39.374 38.460 0.266 0.000 1.291 181 Y HN 0.185 nan 8.280 nan 0.000 0.562 182 D N 2.445 123.029 120.400 0.307 0.000 2.133 182 D HA -0.161 4.484 4.640 0.010 0.000 0.195 182 D C 2.120 178.541 176.300 0.201 0.000 0.997 182 D CA 1.724 55.856 54.000 0.219 0.000 0.840 182 D CB -0.432 40.472 40.800 0.173 0.000 0.947 182 D HN 0.891 nan 8.370 nan 0.000 0.452 183 G N -0.099 108.818 108.800 0.195 0.000 2.776 183 G HA2 -0.073 3.893 3.960 0.010 0.000 0.209 183 G HA3 -0.073 3.893 3.960 0.010 0.000 0.209 183 G C 1.476 176.375 174.900 -0.002 0.000 1.145 183 G CA -0.053 45.098 45.100 0.085 0.000 0.791 183 G HN 0.262 nan 8.290 nan 0.000 0.530 184 L N -1.296 119.974 121.223 0.080 0.000 2.418 184 L HA 0.347 4.693 4.340 0.010 0.000 0.218 184 L C 0.183 177.111 176.870 0.096 0.000 1.125 184 L CA 0.160 54.990 54.840 -0.015 0.000 0.835 184 L CB 0.231 42.332 42.059 0.070 0.000 0.953 184 L HN 0.185 nan 8.230 nan 0.000 0.454 185 F N 0.862 120.801 119.950 -0.018 0.000 3.164 185 F HA 0.453 4.987 4.527 0.011 0.000 0.375 185 F C -0.405 175.404 175.800 0.015 0.000 1.257 185 F CA -0.773 57.222 58.000 -0.007 0.000 1.171 185 F CB 0.355 39.395 39.000 0.067 0.000 1.588 185 F HN -0.252 nan 8.300 nan 0.000 0.604 186 R N 2.806 123.153 120.500 -0.255 0.000 3.003 186 R HA 0.617 4.963 4.340 0.010 0.000 0.251 186 R C -1.163 174.976 176.300 -0.268 0.000 1.265 186 R CA -0.808 55.156 56.100 -0.228 0.000 1.026 186 R CB 1.929 32.148 30.300 -0.135 0.000 1.307 186 R HN 0.707 nan 8.270 nan 0.000 0.475 187 Q N -0.806 118.904 119.800 -0.151 0.000 2.482 187 Q HA 0.396 4.742 4.340 0.010 0.000 0.286 187 Q C -0.915 175.076 176.000 -0.015 0.000 1.007 187 Q CA -0.900 54.850 55.803 -0.089 0.000 0.801 187 Q CB 1.624 30.338 28.738 -0.040 0.000 1.455 187 Q HN 0.617 nan 8.270 nan 0.000 0.398 188 T N -0.935 113.651 114.554 0.054 0.000 2.856 188 T HA 0.078 4.433 4.350 0.010 0.000 0.306 188 T C 1.004 175.752 174.700 0.080 0.000 1.062 188 T CA 0.471 62.641 62.100 0.117 0.000 1.083 188 T CB 0.641 69.643 68.868 0.224 0.000 0.984 188 T HN 0.624 nan 8.240 nan 0.000 0.542 189 T N 1.393 115.998 114.554 0.085 0.000 2.759 189 T HA -0.131 4.225 4.350 0.010 0.000 0.269 189 T C 1.565 176.296 174.700 0.052 0.000 1.042 189 T CA 1.687 63.826 62.100 0.065 0.000 1.140 189 T CB -0.563 68.349 68.868 0.073 0.000 0.864 189 T HN 0.938 nan 8.240 nan 0.000 0.455 190 D N 0.686 121.121 120.400 0.058 0.000 2.363 190 D HA 0.135 4.781 4.640 0.010 0.000 0.226 190 D C 1.570 177.872 176.300 0.003 0.000 1.020 190 D CA 0.781 54.801 54.000 0.033 0.000 0.892 190 D CB -0.912 39.912 40.800 0.040 0.000 0.900 190 D HN 0.459 nan 8.370 nan 0.000 0.531 191 G N 0.727 109.534 108.800 0.012 0.000 2.168 191 G HA2 -0.371 3.595 3.960 0.010 0.000 0.263 191 G HA3 -0.371 3.595 3.960 0.010 0.000 0.263 191 G C 1.214 176.066 174.900 -0.079 0.000 0.977 191 G CA 0.614 45.713 45.100 -0.001 0.000 0.659 191 G HN 0.359 nan 8.290 nan 0.000 0.533 192 K N -0.841 119.448 120.400 -0.186 0.000 2.228 192 K HA 0.213 4.539 4.320 0.010 0.000 0.202 192 K C 0.522 176.620 176.600 -0.835 0.000 1.051 192 K CA 0.734 56.708 56.287 -0.521 0.000 0.960 192 K CB 0.084 32.170 32.500 -0.690 0.000 0.743 192 K HN 0.474 nan 8.250 nan 0.000 0.458 193 F N 0.220 120.145 119.950 -0.041 0.000 2.540 193 F HA 0.420 4.952 4.527 0.009 0.000 0.317 193 F C 0.292 176.013 175.800 -0.131 0.000 1.104 193 F CA -1.051 56.900 58.000 -0.082 0.000 0.913 193 F CB 1.390 40.357 39.000 -0.054 0.000 1.170 193 F HN -0.309 nan 8.300 nan 0.000 0.450 194 I N 3.373 123.931 120.570 -0.020 0.000 2.428 194 I HA 0.399 4.575 4.170 0.010 0.000 0.289 194 I C -0.777 175.282 176.117 -0.096 0.000 1.019 194 I CA -0.685 60.530 61.300 -0.142 0.000 1.351 194 I CB 1.260 39.117 38.000 -0.237 0.000 1.412 194 I HN 0.228 nan 8.210 nan 0.000 0.513 195 V N 7.293 127.096 119.914 -0.186 0.000 2.443 195 V HA 0.437 4.563 4.120 0.010 0.000 0.293 195 V C -0.427 175.541 176.094 -0.211 0.000 1.021 195 V CA -0.597 61.537 62.300 -0.277 0.000 0.848 195 V CB 1.456 32.938 31.823 -0.568 0.000 0.998 195 V HN 0.528 nan 8.190 nan 0.000 0.424 196 L N 2.311 123.471 121.223 -0.106 0.000 2.371 196 L HA 0.901 5.247 4.340 0.010 0.000 0.262 196 L C -0.593 176.224 176.870 -0.088 0.000 1.006 196 L CA -0.970 53.874 54.840 0.007 0.000 0.818 196 L CB 1.807 43.978 42.059 0.187 0.000 1.354 196 L HN 0.462 nan 8.230 nan 0.000 0.415 197 Q N 1.774 121.483 119.800 -0.152 0.000 2.267 197 Q HA 0.462 4.808 4.340 0.010 0.000 0.255 197 Q C -1.177 174.741 176.000 -0.137 0.000 0.923 197 Q CA 0.250 55.900 55.803 -0.255 0.000 0.925 197 Q CB 0.832 29.219 28.738 -0.585 0.000 1.195 197 Q HN 0.735 nan 8.270 nan 0.000 0.417 198 N N 1.828 120.499 118.700 -0.048 0.000 2.430 198 N HA 0.797 5.542 4.740 0.010 0.000 0.298 198 N C -1.557 174.029 175.510 0.126 0.000 1.130 198 N CA -0.365 52.708 53.050 0.038 0.000 0.894 198 N CB 1.950 40.478 38.487 0.069 0.000 1.209 198 N HN 0.619 nan 8.380 nan 0.000 0.503 199 A N -0.068 122.846 122.820 0.156 0.000 2.456 199 A HA 0.419 4.745 4.320 0.010 0.000 0.288 199 A C 0.216 177.878 177.584 0.130 0.000 1.042 199 A CA -0.563 51.599 52.037 0.207 0.000 0.738 199 A CB 0.529 19.735 19.000 0.343 0.000 1.266 199 A HN 0.611 nan 8.150 nan 0.000 0.407 200 S N 1.751 117.512 115.700 0.101 0.000 2.526 200 S HA 0.202 4.678 4.470 0.010 0.000 0.220 200 S C -0.550 174.084 174.600 0.056 0.000 1.017 200 S CA 0.579 58.820 58.200 0.069 0.000 0.930 200 S CB -0.393 62.840 63.200 0.054 0.000 0.856 200 S HN 0.605 nan 8.310 nan 0.000 0.497 201 P HA 0.504 nan 4.420 nan 0.000 0.267 201 P C 0.234 177.579 177.300 0.075 0.000 1.289 201 P CA -0.056 63.084 63.100 0.066 0.000 0.866 201 P CB 0.050 31.773 31.700 0.038 0.000 1.309 202 A N 1.467 124.327 122.820 0.066 0.000 2.565 202 A HA 0.338 4.664 4.320 0.010 0.000 0.237 202 A C 0.744 178.396 177.584 0.113 0.000 1.053 202 A CA 0.438 52.519 52.037 0.073 0.000 0.755 202 A CB -0.313 18.721 19.000 0.057 0.000 0.980 202 A HN 0.392 nan 8.150 nan 0.000 0.506 203 T N 0.274 114.911 114.554 0.138 0.000 2.875 203 T HA 0.706 5.062 4.350 0.010 0.000 0.284 203 T C -0.039 174.742 174.700 0.134 0.000 0.995 203 T CA 0.116 62.334 62.100 0.196 0.000 1.060 203 T CB 1.073 70.140 68.868 0.330 0.000 0.967 203 T HN 1.746 nan 8.240 nan 0.000 0.476 204 S N 1.955 117.725 115.700 0.116 0.000 2.625 204 S HA 0.688 5.164 4.470 0.010 0.000 0.271 204 S C -1.150 173.486 174.600 0.060 0.000 1.161 204 S CA -1.153 57.100 58.200 0.088 0.000 0.820 204 S CB 0.905 64.159 63.200 0.090 0.000 1.137 204 S HN 0.797 nan 8.310 nan 0.000 0.470 205 I N 1.407 122.009 120.570 0.054 0.000 2.354 205 I HA 0.561 4.737 4.170 0.010 0.000 0.292 205 I C 0.734 176.865 176.117 0.023 0.000 0.989 205 I CA -0.618 60.686 61.300 0.006 0.000 1.188 205 I CB 1.659 39.663 38.000 0.008 0.000 1.342 205 I HN 0.928 nan 8.210 nan 0.000 0.457 206 G N 7.082 115.903 108.800 0.035 0.000 2.377 206 G HA2 0.609 4.575 3.960 0.010 0.000 0.299 206 G HA3 0.609 4.575 3.960 0.010 0.000 0.299 206 G C -0.578 174.256 174.900 -0.111 0.000 1.150 206 G CA -0.355 44.787 45.100 0.070 0.000 0.847 206 G HN 0.342 nan 8.290 nan 0.000 0.501 207 I N 2.106 122.471 120.570 -0.342 0.000 2.406 207 I HA 0.309 4.485 4.170 0.010 0.000 0.290 207 I C -0.342 175.600 176.117 -0.292 0.000 0.999 207 I CA -0.944 60.193 61.300 -0.272 0.000 1.124 207 I CB 1.417 39.242 38.000 -0.291 0.000 1.289 207 I HN 0.040 nan 8.210 nan 0.000 0.441 208 V N 5.188 125.076 119.914 -0.044 0.000 2.448 208 V HA 0.262 4.388 4.120 0.010 0.000 0.295 208 V C -0.059 176.132 176.094 0.161 0.000 1.025 208 V CA -0.686 61.640 62.300 0.042 0.000 0.859 208 V CB 2.101 33.966 31.823 0.071 0.000 0.988 208 V HN 0.630 nan 8.190 nan 0.000 0.431 209 D N 4.123 124.627 120.400 0.173 0.000 2.352 209 D HA 0.168 4.814 4.640 0.010 0.000 0.245 209 D C 0.894 177.165 176.300 -0.048 0.000 1.224 209 D CA 0.037 54.109 54.000 0.120 0.000 0.879 209 D CB 1.918 42.829 40.800 0.184 0.000 1.057 209 D HN 0.255 nan 8.370 nan 0.000 0.491 210 V N 4.603 124.419 119.914 -0.163 0.000 2.307 210 V HA -0.218 3.908 4.120 0.010 0.000 0.245 210 V C 2.476 178.514 176.094 -0.094 0.000 1.045 210 V CA 2.029 64.236 62.300 -0.155 0.000 1.024 210 V CB -0.715 30.986 31.823 -0.203 0.000 0.651 210 V HN 0.690 nan 8.190 nan 0.000 0.449 211 A N -0.143 122.611 122.820 -0.110 0.000 1.877 211 A HA -0.247 4.079 4.320 0.010 0.000 0.216 211 A C 2.287 179.846 177.584 -0.042 0.000 1.186 211 A CA 2.060 54.055 52.037 -0.071 0.000 0.620 211 A CB -0.454 18.494 19.000 -0.087 0.000 0.822 211 A HN 0.530 nan 8.150 nan 0.000 0.443 212 K N -1.740 118.640 120.400 -0.032 0.000 2.288 212 K HA 0.107 4.433 4.320 0.010 0.000 0.201 212 K C 1.053 177.657 176.600 0.006 0.000 1.048 212 K CA 0.547 56.832 56.287 -0.003 0.000 0.956 212 K CB -0.223 32.288 32.500 0.019 0.000 0.746 212 K HN 0.747 nan 8.250 nan 0.000 0.461 213 G N 2.593 111.393 108.800 0.001 0.000 2.198 213 G HA2 -0.191 3.775 3.960 0.010 0.000 0.257 213 G HA3 -0.191 3.775 3.960 0.010 0.000 0.257 213 G C -0.835 174.094 174.900 0.047 0.000 1.042 213 G CA 0.247 45.356 45.100 0.015 0.000 0.791 213 G HN 0.247 nan 8.290 nan 0.000 0.502 214 D N -1.330 119.107 120.400 0.062 0.000 2.457 214 D HA 0.454 5.100 4.640 0.010 0.000 0.240 214 D C -0.347 176.035 176.300 0.136 0.000 1.041 214 D CA -0.646 53.413 54.000 0.098 0.000 0.861 214 D CB 1.099 41.947 40.800 0.080 0.000 1.394 214 D HN 0.108 nan 8.370 nan 0.000 0.473 215 Y N 1.832 122.156 120.300 0.040 0.000 2.393 215 Y HA 0.154 4.710 4.550 0.009 0.000 0.338 215 Y C 0.823 176.746 175.900 0.037 0.000 1.029 215 Y CA 0.059 58.182 58.100 0.039 0.000 1.239 215 Y CB 0.477 38.956 38.460 0.031 0.000 1.170 215 Y HN 0.130 nan 8.280 nan 0.000 0.515 216 V N 4.784 124.490 119.914 -0.346 0.000 2.298 216 V HA -0.037 4.089 4.120 0.010 0.000 0.226 216 V C 0.367 176.306 176.094 -0.259 0.000 1.053 216 V CA 1.420 63.584 62.300 -0.227 0.000 1.029 216 V CB -0.377 31.317 31.823 -0.215 0.000 0.659 216 V HN 0.845 nan 8.190 nan 0.000 0.470 217 E N -0.807 119.162 120.200 -0.385 0.000 2.447 217 E HA 0.256 4.611 4.350 0.010 0.000 0.279 217 E C -1.980 174.525 176.600 -0.159 0.000 1.053 217 E CA -0.859 55.441 56.400 -0.167 0.000 0.840 217 E CB 1.191 30.871 29.700 -0.034 0.000 1.409 217 E HN 0.204 nan 8.360 nan 0.000 0.461 218 D N 0.631 121.073 120.400 0.071 0.000 2.389 218 D HA 0.216 4.862 4.640 0.010 0.000 0.247 218 D C -0.298 176.023 176.300 0.034 0.000 1.128 218 D CA -0.206 53.851 54.000 0.095 0.000 0.884 218 D CB 1.557 42.435 40.800 0.129 0.000 1.194 218 D HN 0.221 nan 8.370 nan 0.000 0.441 219 V N 3.166 123.104 119.914 0.039 0.000 2.267 219 V HA 0.030 4.156 4.120 0.010 0.000 0.254 219 V C 1.685 177.811 176.094 0.053 0.000 1.144 219 V CA -0.096 62.230 62.300 0.043 0.000 0.992 219 V CB -0.153 31.723 31.823 0.088 0.000 1.199 219 V HN 0.690 nan 8.190 nan 0.000 0.493 220 T N 0.334 114.913 114.554 0.042 0.000 3.035 220 T HA -0.062 4.294 4.350 0.010 0.000 0.268 220 T C 1.875 176.596 174.700 0.035 0.000 1.109 220 T CA 0.917 63.043 62.100 0.043 0.000 1.119 220 T CB 0.047 68.936 68.868 0.037 0.000 0.900 220 T HN 0.610 nan 8.240 nan 0.000 0.503 221 A N 1.473 124.307 122.820 0.024 0.000 2.070 221 A HA 0.404 4.729 4.320 0.010 0.000 0.220 221 A C 2.421 180.021 177.584 0.027 0.000 1.159 221 A CA 1.203 53.249 52.037 0.015 0.000 0.656 221 A CB -0.922 18.075 19.000 -0.005 0.000 0.800 221 A HN 0.731 nan 8.150 nan 0.000 0.453 222 A N -0.669 122.181 122.820 0.049 0.000 2.337 222 A HA 0.615 4.941 4.320 0.010 0.000 0.227 222 A C 1.117 178.748 177.584 0.079 0.000 1.259 222 A CA 0.454 52.532 52.037 0.069 0.000 0.870 222 A CB -0.926 18.131 19.000 0.096 0.000 0.927 222 A HN 0.940 nan 8.150 nan 0.000 0.497 223 A N -0.803 122.055 122.820 0.065 0.000 2.540 223 A HA 0.430 4.756 4.320 0.010 0.000 0.239 223 A C 1.640 179.262 177.584 0.063 0.000 1.061 223 A CA 0.694 52.772 52.037 0.069 0.000 0.758 223 A CB -0.558 18.471 19.000 0.049 0.000 0.991 223 A HN 1.963 nan 8.150 nan 0.000 0.502 224 G N 0.556 109.403 108.800 0.078 0.000 2.179 224 G HA2 -0.254 3.712 3.960 0.010 0.000 0.260 224 G HA3 -0.254 3.712 3.960 0.010 0.000 0.260 224 G C 0.343 175.292 174.900 0.082 0.000 0.977 224 G CA 0.365 45.499 45.100 0.057 0.000 0.641 224 G HN 1.219 nan 8.290 nan 0.000 0.533 225 c N -0.852 117.830 118.600 0.136 0.000 2.564 225 c HA 0.938 5.513 4.570 0.010 0.000 0.381 225 c C 0.073 174.367 174.090 0.341 0.000 1.297 225 c CA -0.891 55.542 56.329 0.173 0.000 1.846 225 c CB 1.666 44.249 42.510 0.121 0.000 2.198 225 c HN 0.528 nan 8.230 nan 0.000 0.507 226 W N 1.097 122.406 121.300 0.016 0.000 3.624 226 W HA 0.472 5.167 4.660 0.058 0.000 0.312 226 W C -0.514 176.018 176.519 0.022 0.000 1.203 226 W CA 0.286 57.639 57.345 0.013 0.000 1.225 226 W CB 1.677 31.131 29.460 -0.011 0.000 1.321 226 W HN 1.247 nan 8.180 nan 0.000 0.506 227 S N 1.883 117.272 115.700 -0.520 0.000 3.661 227 S HA -0.174 4.302 4.470 0.010 0.000 0.772 227 S C -1.872 172.649 174.600 -0.132 0.000 1.194 227 S CA -0.228 57.751 58.200 -0.368 0.000 1.148 227 S CB -1.075 62.015 63.200 -0.183 0.000 0.564 227 S HN 0.894 nan 8.310 nan 0.000 0.482 228 V N 2.267 122.118 119.914 -0.104 0.000 2.444 228 V HA 0.660 4.786 4.120 0.010 0.000 0.294 228 V C -0.152 175.951 176.094 0.015 0.000 1.022 228 V CA -0.480 61.773 62.300 -0.079 0.000 0.850 228 V CB 1.244 32.918 31.823 -0.249 0.000 0.992 228 V HN 0.768 nan 8.190 nan 0.000 0.426 229 I N 7.741 128.368 120.570 0.095 0.000 2.405 229 I HA 0.413 4.589 4.170 0.010 0.000 0.280 229 I C -2.420 173.742 176.117 0.075 0.000 1.027 229 I CA -1.826 59.535 61.300 0.102 0.000 1.161 229 I CB 1.671 39.770 38.000 0.164 0.000 1.300 229 I HN 0.426 nan 8.210 nan 0.000 0.463 230 P HA 0.110 nan 4.420 nan 0.000 0.269 230 P C -0.952 176.330 177.300 -0.031 0.000 1.215 230 P CA -0.396 62.743 63.100 0.064 0.000 0.780 230 P CB 0.447 32.180 31.700 0.056 0.000 0.898 231 Q N 3.463 123.211 119.800 -0.087 0.000 2.390 231 Q HA 0.178 4.524 4.340 0.010 0.000 0.249 231 Q C -1.690 174.382 176.000 0.120 0.000 0.996 231 Q CA -1.573 54.131 55.803 -0.166 0.000 0.899 231 Q CB 0.766 29.301 28.738 -0.337 0.000 1.216 231 Q HN 0.342 nan 8.270 nan 0.000 0.465 232 P HA -0.111 nan 4.420 nan 0.000 0.234 232 P C 0.353 177.749 177.300 0.159 0.000 1.167 232 P CA 0.867 64.070 63.100 0.171 0.000 0.763 232 P CB 0.236 32.032 31.700 0.160 0.000 0.835 233 N N -0.946 117.885 118.700 0.219 0.000 2.280 233 N HA 0.030 4.776 4.740 0.010 0.000 0.192 233 N C 0.248 175.832 175.510 0.123 0.000 1.109 233 N CA 0.081 53.223 53.050 0.154 0.000 0.855 233 N CB 0.170 38.751 38.487 0.156 0.000 0.974 233 N HN 0.059 nan 8.380 nan 0.000 0.482 234 R N 0.069 120.639 120.500 0.116 0.000 2.725 234 R HA 0.351 4.697 4.340 0.010 0.000 0.277 234 R C -1.939 174.405 176.300 0.074 0.000 0.987 234 R CA -1.610 54.538 56.100 0.080 0.000 0.901 234 R CB 2.225 32.563 30.300 0.064 0.000 1.207 234 R HN -0.099 nan 8.270 nan 0.000 0.463 235 P HA -0.110 nan 4.420 nan 0.000 0.220 235 P C -0.197 177.169 177.300 0.110 0.000 1.152 235 P CA 1.242 64.389 63.100 0.079 0.000 0.812 235 P CB 0.326 32.069 31.700 0.071 0.000 0.792 236 R N -1.686 118.877 120.500 0.105 0.000 2.533 236 R HA 0.524 4.870 4.340 0.010 0.000 0.268 236 R C -0.881 175.463 176.300 0.074 0.000 1.303 236 R CA -0.290 55.896 56.100 0.144 0.000 1.429 236 R CB -0.241 30.174 30.300 0.191 0.000 1.361 236 R HN -0.219 nan 8.270 nan 0.000 0.745 237 S N 1.331 117.063 115.700 0.052 0.000 2.542 237 S HA 0.838 5.314 4.470 0.010 0.000 0.293 237 S C -0.900 173.702 174.600 0.004 0.000 1.089 237 S CA -0.672 57.478 58.200 -0.083 0.000 0.961 237 S CB 1.325 64.460 63.200 -0.108 0.000 1.062 237 S HN 0.415 nan 8.310 nan 0.000 0.483 238 F N -0.825 119.061 119.950 -0.107 0.000 2.711 238 F HA 0.798 5.330 4.527 0.009 0.000 0.313 238 F C -1.262 174.461 175.800 -0.127 0.000 1.141 238 F CA -1.370 56.553 58.000 -0.128 0.000 0.941 238 F CB 1.011 39.961 39.000 -0.083 0.000 1.349 238 F HN 0.385 nan 8.300 nan 0.000 0.464 239 M N 1.184 120.850 119.600 0.109 0.000 2.662 239 M HA 0.670 5.155 4.480 0.010 0.000 0.310 239 M C -0.828 175.578 176.300 0.178 0.000 1.204 239 M CA -0.768 54.563 55.300 0.052 0.000 0.891 239 M CB 2.547 35.136 32.600 -0.019 0.000 1.732 239 M HN 0.840 nan 8.290 nan 0.000 0.467 240 T N 1.030 115.655 114.554 0.119 0.000 2.903 240 T HA 0.694 5.049 4.350 0.010 0.000 0.299 240 T C -1.364 173.380 174.700 0.073 0.000 1.093 240 T CA -0.632 61.535 62.100 0.111 0.000 1.002 240 T CB 1.071 70.016 68.868 0.128 0.000 1.127 240 T HN 0.531 nan 8.240 nan 0.000 0.488 241 I N 3.315 123.930 120.570 0.075 0.000 2.342 241 I HA 0.384 4.560 4.170 0.010 0.000 0.291 241 I C 0.230 176.403 176.117 0.094 0.000 1.010 241 I CA -0.544 60.793 61.300 0.061 0.000 1.308 241 I CB 0.654 38.672 38.000 0.029 0.000 1.400 241 I HN 0.561 nan 8.210 nan 0.000 0.488 242 c N 3.610 122.241 118.600 0.051 0.000 2.486 242 c HA 0.421 4.997 4.570 0.010 0.000 0.348 242 c C 1.854 175.926 174.090 -0.029 0.000 1.203 242 c CA -0.540 55.803 56.329 0.024 0.000 1.911 242 c CB 1.321 43.830 42.510 -0.002 0.000 2.340 242 c HN 0.997 nan 8.230 nan 0.000 0.511 243 G N 0.717 109.496 108.800 -0.036 0.000 2.535 243 G HA2 -0.166 3.800 3.960 0.010 0.000 0.218 243 G HA3 -0.166 3.800 3.960 0.010 0.000 0.218 243 G C 0.845 175.656 174.900 -0.149 0.000 1.122 243 G CA 1.224 46.276 45.100 -0.080 0.000 0.769 243 G HN 0.932 nan 8.290 nan 0.000 0.549 244 D N -0.701 119.605 120.400 -0.156 0.000 2.340 244 D HA 0.183 4.829 4.640 0.010 0.000 0.220 244 D C 1.668 177.767 176.300 -0.335 0.000 1.039 244 D CA 0.409 54.290 54.000 -0.198 0.000 0.866 244 D CB -0.585 40.135 40.800 -0.133 0.000 0.913 244 D HN 0.396 nan 8.370 nan 0.000 0.523 245 G N -0.867 107.636 108.800 -0.495 0.000 2.148 245 G HA2 -0.133 3.833 3.960 0.010 0.000 0.254 245 G HA3 -0.133 3.833 3.960 0.010 0.000 0.254 245 G C 0.528 175.106 174.900 -0.538 0.000 0.981 245 G CA 0.124 44.619 45.100 -1.008 0.000 0.670 245 G HN 0.835 nan 8.290 nan 0.000 0.528 246 G N -1.218 107.438 108.800 -0.240 0.000 2.667 246 G HA2 0.755 4.721 3.960 0.010 0.000 0.310 246 G HA3 0.755 4.721 3.960 0.010 0.000 0.310 246 G C -0.476 174.405 174.900 -0.031 0.000 1.259 246 G CA -1.170 43.870 45.100 -0.100 0.000 1.019 246 G HN 0.630 nan 8.290 nan 0.000 0.496 247 L N 0.122 121.342 121.223 -0.004 0.000 2.322 247 L HA 0.458 4.804 4.340 0.010 0.000 0.281 247 L C -0.792 176.078 176.870 -0.001 0.000 1.014 247 L CA -0.842 54.005 54.840 0.011 0.000 0.815 247 L CB 1.950 44.032 42.059 0.038 0.000 1.247 247 L HN 0.330 nan 8.230 nan 0.000 0.421 248 L N 2.766 123.987 121.223 -0.003 0.000 2.264 248 L HA 0.484 4.830 4.340 0.010 0.000 0.289 248 L C -0.140 176.693 176.870 -0.062 0.000 1.044 248 L CA 0.464 55.289 54.840 -0.026 0.000 0.807 248 L CB 1.518 43.569 42.059 -0.012 0.000 1.192 248 L HN 0.487 nan 8.230 nan 0.000 0.425 249 T N 6.426 120.918 114.554 -0.103 0.000 2.795 249 T HA 0.580 4.936 4.350 0.010 0.000 0.282 249 T C -0.272 174.261 174.700 -0.279 0.000 0.980 249 T CA -0.260 61.727 62.100 -0.189 0.000 1.012 249 T CB 0.842 69.625 68.868 -0.142 0.000 0.936 249 T HN 0.325 nan 8.240 nan 0.000 0.457 250 I N 3.979 124.230 120.570 -0.531 0.000 2.406 250 I HA 0.367 4.543 4.170 0.010 0.000 0.290 250 I C -0.286 175.461 176.117 -0.617 0.000 0.999 250 I CA -0.885 60.043 61.300 -0.620 0.000 1.124 250 I CB 1.746 39.189 38.000 -0.928 0.000 1.289 250 I HN 0.553 nan 8.210 nan 0.000 0.441 251 N N 7.462 125.955 118.700 -0.346 0.000 2.446 251 N HA 0.488 5.233 4.740 0.010 0.000 0.265 251 N C -0.614 174.786 175.510 -0.183 0.000 0.975 251 N CA -0.512 52.397 53.050 -0.234 0.000 0.928 251 N CB 2.574 40.976 38.487 -0.141 0.000 1.160 251 N HN 0.426 nan 8.380 nan 0.000 0.495 252 L N 0.848 121.979 121.223 -0.154 0.000 2.375 252 L HA 0.476 4.821 4.340 0.010 0.000 0.271 252 L C 1.545 178.351 176.870 -0.107 0.000 1.107 252 L CA -0.731 54.014 54.840 -0.158 0.000 0.806 252 L CB 0.773 42.691 42.059 -0.236 0.000 1.146 252 L HN 0.444 nan 8.230 nan 0.000 0.447 253 G N 0.626 109.358 108.800 -0.113 0.000 2.621 253 G HA2 0.144 4.109 3.960 0.010 0.000 0.271 253 G HA3 0.144 4.109 3.960 0.010 0.000 0.271 253 G C 0.407 175.299 174.900 -0.013 0.000 1.236 253 G CA -0.382 44.686 45.100 -0.052 0.000 0.958 253 G HN 0.817 nan 8.290 nan 0.000 0.512 254 E N -0.279 119.955 120.200 0.056 0.000 2.409 254 E HA -0.089 4.267 4.350 0.010 0.000 0.198 254 E C 1.200 177.932 176.600 0.219 0.000 1.024 254 E CA 0.965 57.458 56.400 0.155 0.000 0.861 254 E CB 0.215 29.976 29.700 0.102 0.000 0.788 254 E HN 0.605 nan 8.360 nan 0.000 0.521 255 D N -1.096 119.358 120.400 0.090 0.000 2.350 255 D HA 0.038 4.684 4.640 0.010 0.000 0.213 255 D C 1.348 177.622 176.300 -0.045 0.000 1.031 255 D CA 0.676 54.724 54.000 0.081 0.000 0.861 255 D CB 0.261 41.073 40.800 0.020 0.000 0.926 255 D HN 0.147 nan 8.370 nan 0.000 0.520 256 G N 0.180 108.742 108.800 -0.396 0.000 2.176 256 G HA2 -0.288 3.678 3.960 0.010 0.000 0.253 256 G HA3 -0.288 3.678 3.960 0.010 0.000 0.253 256 G C 0.208 174.829 174.900 -0.464 0.000 0.979 256 G CA 0.179 44.712 45.100 -0.946 0.000 0.641 256 G HN 0.453 nan 8.290 nan 0.000 0.530 257 K N 0.058 120.303 120.400 -0.258 0.000 2.090 257 K HA 0.581 4.907 4.320 0.010 0.000 0.250 257 K C 0.599 177.110 176.600 -0.150 0.000 1.004 257 K CA -0.737 55.450 56.287 -0.168 0.000 0.919 257 K CB 1.828 34.266 32.500 -0.103 0.000 1.045 257 K HN 0.011 nan 8.250 nan 0.000 0.471 258 V N 2.420 122.267 119.914 -0.113 0.000 2.485 258 V HA -0.036 4.090 4.120 0.010 0.000 0.287 258 V C 0.978 177.018 176.094 -0.091 0.000 1.022 258 V CA 0.483 62.718 62.300 -0.108 0.000 1.067 258 V CB 0.544 32.315 31.823 -0.087 0.000 0.967 258 V HN 0.996 nan 8.190 nan 0.000 0.479 259 A N 4.494 127.256 122.820 -0.096 0.000 1.924 259 A HA 0.353 4.679 4.320 0.010 0.000 0.211 259 A C 1.044 178.588 177.584 -0.066 0.000 1.198 259 A CA 0.922 52.916 52.037 -0.071 0.000 0.657 259 A CB 0.136 19.098 19.000 -0.063 0.000 0.852 259 A HN 0.967 nan 8.150 nan 0.000 0.454 260 S N -1.465 114.185 115.700 -0.084 0.000 2.656 260 S HA 0.611 5.087 4.470 0.010 0.000 0.273 260 S C -1.092 173.445 174.600 -0.106 0.000 1.168 260 S CA -0.448 57.705 58.200 -0.078 0.000 0.817 260 S CB 1.207 64.370 63.200 -0.062 0.000 1.146 260 S HN 0.806 nan 8.310 nan 0.000 0.475 261 Q N -0.396 119.350 119.800 -0.091 0.000 2.482 261 Q HA 0.783 5.129 4.340 0.010 0.000 0.286 261 Q C -1.601 174.355 176.000 -0.074 0.000 1.007 261 Q CA -0.977 54.763 55.803 -0.105 0.000 0.801 261 Q CB 1.877 30.555 28.738 -0.099 0.000 1.455 261 Q HN 1.150 nan 8.270 nan 0.000 0.398 262 S N 0.572 116.228 115.700 -0.074 0.000 2.556 262 S HA 0.699 5.174 4.470 0.010 0.000 0.271 262 S C -1.083 173.493 174.600 -0.040 0.000 1.135 262 S CA -1.080 57.093 58.200 -0.046 0.000 0.858 262 S CB 2.103 65.283 63.200 -0.033 0.000 1.114 262 S HN 0.654 nan 8.310 nan 0.000 0.468 263 R N 1.527 122.011 120.500 -0.027 0.000 2.445 263 R HA 0.589 4.935 4.340 0.010 0.000 0.308 263 R C 0.279 176.573 176.300 -0.009 0.000 0.961 263 R CA -0.518 55.569 56.100 -0.021 0.000 0.862 263 R CB 1.972 32.257 30.300 -0.024 0.000 1.144 263 R HN 0.939 nan 8.270 nan 0.000 0.447 264 S N 2.288 117.988 115.700 -0.000 0.000 2.617 264 S HA 0.193 4.669 4.470 0.010 0.000 0.259 264 S C 0.309 174.909 174.600 0.001 0.000 1.301 264 S CA -0.576 57.633 58.200 0.014 0.000 0.984 264 S CB 0.994 64.217 63.200 0.038 0.000 0.954 264 S HN 0.401 nan 8.310 nan 0.000 0.572 265 K N 0.346 120.752 120.400 0.010 0.000 2.187 265 K HA 0.092 4.417 4.320 0.010 0.000 0.247 265 K C 0.415 177.005 176.600 -0.016 0.000 1.019 265 K CA -0.320 55.966 56.287 -0.002 0.000 0.893 265 K CB 0.153 32.661 32.500 0.014 0.000 1.025 265 K HN 0.686 nan 8.250 nan 0.000 0.500 266 Q N 1.694 121.467 119.800 -0.044 0.000 2.274 266 Q HA -0.091 4.255 4.340 0.010 0.000 0.280 266 Q C 0.557 176.531 176.000 -0.043 0.000 1.047 266 Q CA 0.253 55.999 55.803 -0.095 0.000 0.907 266 Q CB 0.643 29.308 28.738 -0.122 0.000 1.171 266 Q HN 0.586 nan 8.270 nan 0.000 0.381 267 M N 5.132 124.698 119.600 -0.056 0.000 2.412 267 M HA 0.172 4.657 4.480 0.010 0.000 0.263 267 M C -0.618 175.694 176.300 0.020 0.000 1.122 267 M CA 0.634 55.977 55.300 0.071 0.000 1.179 267 M CB 0.575 33.260 32.600 0.141 0.000 1.335 267 M HN 0.603 nan 8.290 nan 0.000 0.465 268 F N -1.339 118.409 119.950 -0.336 0.000 2.599 268 F HA 0.625 5.155 4.527 0.005 0.000 0.311 268 F C -0.636 175.008 175.800 -0.260 0.000 1.076 268 F CA -1.318 56.373 58.000 -0.515 0.000 0.937 268 F CB 1.040 39.449 39.000 -0.984 0.000 1.282 268 F HN -0.227 nan 8.300 nan 0.000 0.460 269 S N 1.847 117.458 115.700 -0.149 0.000 2.448 269 S HA 0.274 4.749 4.470 0.010 0.000 0.279 269 S C 0.784 175.304 174.600 -0.134 0.000 1.195 269 S CA -0.556 57.538 58.200 -0.176 0.000 1.051 269 S CB 0.807 63.987 63.200 -0.035 0.000 0.948 269 S HN 0.639 nan 8.310 nan 0.000 0.493 270 V N 6.563 126.289 119.914 -0.313 0.000 2.343 270 V HA -0.154 3.972 4.120 0.010 0.000 0.247 270 V C 2.312 178.347 176.094 -0.098 0.000 1.051 270 V CA 1.898 64.100 62.300 -0.162 0.000 1.036 270 V CB -0.538 31.147 31.823 -0.230 0.000 0.654 270 V HN 0.796 nan 8.190 nan 0.000 0.451 271 K N -0.387 119.956 120.400 -0.094 0.000 2.076 271 K HA -0.089 4.237 4.320 0.010 0.000 0.204 271 K C 1.732 178.321 176.600 -0.017 0.000 1.051 271 K CA 1.498 57.745 56.287 -0.066 0.000 0.949 271 K CB -0.111 32.353 32.500 -0.059 0.000 0.726 271 K HN 0.422 nan 8.250 nan 0.000 0.443 272 D N -0.269 120.138 120.400 0.013 0.000 2.355 272 D HA -0.023 4.623 4.640 0.010 0.000 0.206 272 D C -0.157 176.251 176.300 0.180 0.000 1.010 272 D CA 0.802 54.839 54.000 0.061 0.000 0.875 272 D CB 0.499 41.313 40.800 0.024 0.000 0.966 272 D HN 0.017 nan 8.370 nan 0.000 0.512 273 D N 0.266 120.776 120.400 0.183 0.000 3.118 273 D HA 0.134 4.780 4.640 0.010 0.000 0.286 273 D C -2.726 173.636 176.300 0.102 0.000 1.255 273 D CA -1.568 52.600 54.000 0.281 0.000 0.748 273 D CB 1.141 42.151 40.800 0.350 0.000 1.332 273 D HN -0.130 nan 8.370 nan 0.000 0.575 274 P HA 0.159 nan 4.420 nan 0.000 0.268 274 P C 0.406 177.410 177.300 -0.493 0.000 1.204 274 P CA -0.223 62.654 63.100 -0.372 0.000 0.768 274 P CB 0.627 31.816 31.700 -0.852 0.000 0.842 275 I N -0.526 119.620 120.570 -0.706 0.000 2.612 275 I HA 0.415 4.590 4.170 0.010 0.000 0.295 275 I C 0.113 176.061 176.117 -0.282 0.000 1.011 275 I CA -0.982 60.026 61.300 -0.487 0.000 1.326 275 I CB 0.181 37.714 38.000 -0.778 0.000 1.427 275 I HN 0.007 nan 8.210 nan 0.000 0.537 276 F N 3.832 123.797 119.950 0.025 0.000 2.518 276 F HA 0.194 4.728 4.527 0.012 0.000 0.359 276 F C 1.558 177.415 175.800 0.095 0.000 1.118 276 F CA -0.263 57.798 58.000 0.101 0.000 1.287 276 F CB 0.713 39.791 39.000 0.132 0.000 1.132 276 F HN 0.532 nan 8.300 nan 0.000 0.587 277 I N 0.387 121.105 120.570 0.246 0.000 2.830 277 I HA 0.130 4.305 4.170 0.010 0.000 0.263 277 I C 1.084 177.424 176.117 0.373 0.000 1.230 277 I CA 0.195 61.625 61.300 0.216 0.000 1.480 277 I CB -0.672 37.395 38.000 0.113 0.000 1.095 277 I HN 0.439 nan 8.210 nan 0.000 0.455 278 A N 4.250 127.301 122.820 0.386 0.000 2.484 278 A HA 0.398 4.724 4.320 0.010 0.000 0.268 278 A C -2.240 175.482 177.584 0.230 0.000 1.114 278 A CA -1.038 51.190 52.037 0.319 0.000 0.780 278 A CB -0.737 18.440 19.000 0.295 0.000 1.061 278 A HN 0.252 nan 8.150 nan 0.000 0.505 279 P HA 0.396 nan 4.420 nan 0.000 0.281 279 P C -0.619 176.606 177.300 -0.124 0.000 1.249 279 P CA -0.335 62.625 63.100 -0.233 0.000 0.810 279 P CB 1.464 33.058 31.700 -0.177 0.000 1.008 280 A N 3.399 126.113 122.820 -0.177 0.000 2.478 280 A HA 0.398 4.724 4.320 0.010 0.000 0.327 280 A C -0.485 177.119 177.584 0.034 0.000 1.431 280 A CA -0.452 51.574 52.037 -0.018 0.000 1.014 280 A CB -0.750 18.265 19.000 0.026 0.000 1.143 280 A HN 0.508 nan 8.150 nan 0.000 0.532 281 L N 2.657 123.909 121.223 0.048 0.000 2.272 281 L HA 0.487 4.833 4.340 0.010 0.000 0.289 281 L C -0.323 176.608 176.870 0.101 0.000 1.032 281 L CA -0.036 54.852 54.840 0.080 0.000 0.810 281 L CB 1.003 43.116 42.059 0.090 0.000 1.205 281 L HN 0.665 nan 8.230 nan 0.000 0.422 282 D N 2.242 122.704 120.400 0.102 0.000 2.529 282 D HA 0.164 4.810 4.640 0.010 0.000 0.273 282 D C 0.712 177.044 176.300 0.054 0.000 1.197 282 D CA -0.358 53.677 54.000 0.059 0.000 1.070 282 D CB 1.638 42.460 40.800 0.036 0.000 1.134 282 D HN 0.566 nan 8.370 nan 0.000 0.590 283 K N -0.524 119.882 120.400 0.010 0.000 2.097 283 K HA -0.152 4.174 4.320 0.010 0.000 0.206 283 K C 0.362 176.950 176.600 -0.020 0.000 1.049 283 K CA 1.866 58.170 56.287 0.028 0.000 0.933 283 K CB 0.177 32.679 32.500 0.004 0.000 0.717 283 K HN 0.379 nan 8.250 nan 0.000 0.442 284 D N -0.944 119.287 120.400 -0.281 0.000 2.562 284 D HA 0.063 4.709 4.640 0.010 0.000 0.246 284 D C -0.683 174.801 176.300 -1.361 0.000 1.347 284 D CA -0.412 53.145 54.000 -0.739 0.000 0.800 284 D CB 0.155 40.749 40.800 -0.344 0.000 1.111 284 D HN 0.309 nan 8.370 nan 0.000 0.508 285 K N -1.111 118.737 120.400 -0.920 0.000 2.555 285 K HA 0.836 5.162 4.320 0.010 0.000 0.279 285 K C -1.695 174.799 176.600 -0.177 0.000 0.986 285 K CA -1.260 54.638 56.287 -0.649 0.000 0.880 285 K CB 1.997 34.263 32.500 -0.389 0.000 1.474 285 K HN -0.029 nan 8.250 nan 0.000 0.433 286 A N 1.414 124.194 122.820 -0.066 0.000 2.422 286 A HA 0.573 4.899 4.320 0.010 0.000 0.302 286 A C -1.402 175.933 177.584 -0.414 0.000 1.041 286 A CA -0.789 51.167 52.037 -0.136 0.000 0.708 286 A CB 0.890 19.901 19.000 0.019 0.000 1.257 286 A HN 0.726 nan 8.150 nan 0.000 0.414 287 H N 0.600 119.506 119.070 -0.273 0.000 2.529 287 H HA 0.665 5.227 4.556 0.009 0.000 0.348 287 H C -1.527 173.486 175.328 -0.524 0.000 1.152 287 H CA -0.106 55.831 56.048 -0.186 0.000 1.202 287 H CB 1.664 31.416 29.762 -0.017 0.000 1.562 287 H HN 0.546 nan 8.280 nan 0.000 0.515 288 F N 0.445 120.520 119.950 0.208 0.000 2.576 288 F HA 0.316 4.849 4.527 0.010 0.000 0.313 288 F C 0.130 175.998 175.800 0.115 0.000 1.078 288 F CA -1.103 56.980 58.000 0.137 0.000 0.921 288 F CB 1.916 40.963 39.000 0.079 0.000 1.232 288 F HN 0.262 nan 8.300 nan 0.000 0.459 289 V N -0.377 119.702 119.914 0.275 0.000 2.732 289 V HA 0.897 5.023 4.120 0.010 0.000 0.310 289 V C -0.217 176.097 176.094 0.367 0.000 1.053 289 V CA -0.696 61.722 62.300 0.196 0.000 0.957 289 V CB 1.365 33.207 31.823 0.031 0.000 1.018 289 V HN 0.851 nan 8.190 nan 0.000 0.452 290 S N 2.001 117.889 115.700 0.313 0.000 2.718 290 S HA 0.495 4.971 4.470 0.010 0.000 0.300 290 S C 0.534 175.342 174.600 0.346 0.000 1.117 290 S CA -0.606 57.773 58.200 0.298 0.000 1.002 290 S CB 1.036 64.416 63.200 0.300 0.000 1.092 290 S HN 0.710 nan 8.310 nan 0.000 0.542 291 Y N -0.436 119.742 120.300 -0.204 0.000 2.384 291 Y HA -0.154 4.398 4.550 0.003 0.000 0.289 291 Y C 0.894 176.549 175.900 -0.409 0.000 1.152 291 Y CA 1.196 59.045 58.100 -0.418 0.000 1.258 291 Y CB -0.225 37.709 38.460 -0.878 0.000 0.979 291 Y HN 0.713 nan 8.280 nan 0.000 0.549 292 Y N -1.253 119.174 120.300 0.211 0.000 2.555 292 Y HA 0.337 4.894 4.550 0.012 0.000 0.259 292 Y C 1.415 177.366 175.900 0.085 0.000 1.179 292 Y CA 0.038 58.211 58.100 0.121 0.000 1.230 292 Y CB 0.892 39.414 38.460 0.103 0.000 1.146 292 Y HN 0.071 nan 8.280 nan 0.000 0.526 293 G N 0.581 109.481 108.800 0.167 0.000 2.137 293 G HA2 -0.263 3.703 3.960 0.010 0.000 0.237 293 G HA3 -0.263 3.703 3.960 0.010 0.000 0.237 293 G C -0.241 174.671 174.900 0.020 0.000 1.002 293 G CA -0.304 44.838 45.100 0.070 0.000 0.702 293 G HN 0.281 nan 8.290 nan 0.000 0.515 294 N N -0.743 117.981 118.700 0.041 0.000 2.476 294 N HA 0.654 5.400 4.740 0.010 0.000 0.275 294 N C 0.032 175.382 175.510 -0.267 0.000 1.190 294 N CA -0.183 52.793 53.050 -0.122 0.000 0.977 294 N CB 1.881 40.337 38.487 -0.052 0.000 1.200 294 N HN 0.151 nan 8.380 nan 0.000 0.515 295 V N 1.560 121.087 119.914 -0.645 0.000 2.604 295 V HA 0.449 4.575 4.120 0.010 0.000 0.305 295 V C -1.073 174.668 176.094 -0.588 0.000 1.043 295 V CA -0.669 61.226 62.300 -0.676 0.000 0.888 295 V CB 0.898 31.865 31.823 -1.426 0.000 0.995 295 V HN 0.499 nan 8.190 nan 0.000 0.429 296 Y N 1.584 121.901 120.300 0.028 0.000 2.562 296 Y HA 0.744 5.302 4.550 0.012 0.000 0.343 296 Y C 0.448 176.525 175.900 0.296 0.000 1.025 296 Y CA -0.553 57.658 58.100 0.185 0.000 1.082 296 Y CB 2.445 41.020 38.460 0.193 0.000 1.264 296 Y HN 0.717 nan 8.280 nan 0.000 0.478 297 S N 0.852 116.810 115.700 0.430 0.000 2.595 297 S HA 0.941 5.417 4.470 0.010 0.000 0.281 297 S C -1.443 173.325 174.600 0.279 0.000 1.117 297 S CA -0.753 57.612 58.200 0.275 0.000 0.873 297 S CB 1.871 65.129 63.200 0.097 0.000 1.108 297 S HN 1.003 nan 8.310 nan 0.000 0.477 298 A N 1.734 124.699 122.820 0.241 0.000 2.340 298 A HA 0.602 4.928 4.320 0.010 0.000 0.297 298 A C -1.007 176.688 177.584 0.186 0.000 1.195 298 A CA -0.555 51.647 52.037 0.274 0.000 0.769 298 A CB 0.830 20.080 19.000 0.417 0.000 1.163 298 A HN 0.834 nan 8.150 nan 0.000 0.472 299 D N 2.998 123.459 120.400 0.101 0.000 2.317 299 D HA 0.417 5.063 4.640 0.010 0.000 0.234 299 D C -0.532 175.796 176.300 0.047 0.000 1.112 299 D CA -0.231 53.741 54.000 -0.047 0.000 0.840 299 D CB 0.543 41.318 40.800 -0.040 0.000 1.078 299 D HN 0.421 nan 8.370 nan 0.000 0.486 300 F N 1.599 121.566 119.950 0.029 0.000 2.908 300 F HA 0.227 4.760 4.527 0.011 0.000 0.328 300 F C 1.515 177.328 175.800 0.021 0.000 1.211 300 F CA -0.734 57.283 58.000 0.028 0.000 1.291 300 F CB -0.229 38.791 39.000 0.033 0.000 0.962 300 F HN 0.152 nan 8.300 nan 0.000 0.505 301 S N -0.711 114.940 115.700 -0.081 0.000 2.428 301 S HA 0.253 4.729 4.470 0.010 0.000 0.230 301 S C 1.215 175.827 174.600 0.021 0.000 1.014 301 S CA 0.480 58.649 58.200 -0.052 0.000 0.957 301 S CB -0.531 62.620 63.200 -0.082 0.000 0.784 301 S HN 0.527 nan 8.310 nan 0.000 0.499 302 G N 0.699 109.523 108.800 0.040 0.000 2.828 302 G HA2 0.426 4.391 3.960 0.010 0.000 0.244 302 G HA3 0.426 4.391 3.960 0.010 0.000 0.244 302 G C -0.219 174.716 174.900 0.058 0.000 1.365 302 G CA -0.140 44.985 45.100 0.042 0.000 1.041 302 G HN 0.104 nan 8.290 nan 0.000 0.560 303 D N 0.365 120.790 120.400 0.041 0.000 2.097 303 D HA 0.155 4.801 4.640 0.010 0.000 0.197 303 D C 1.459 177.782 176.300 0.040 0.000 0.984 303 D CA 1.733 55.754 54.000 0.035 0.000 0.826 303 D CB -0.081 40.731 40.800 0.021 0.000 0.973 303 D HN 0.587 nan 8.370 nan 0.000 0.460 304 E N 0.335 120.561 120.200 0.044 0.000 2.221 304 E HA 0.520 4.876 4.350 0.010 0.000 0.268 304 E C -0.525 176.121 176.600 0.077 0.000 0.933 304 E CA -0.751 55.677 56.400 0.047 0.000 0.809 304 E CB 1.514 31.233 29.700 0.032 0.000 1.190 304 E HN -0.083 nan 8.360 nan 0.000 0.406 305 V N 3.380 123.347 119.914 0.089 0.000 2.521 305 V HA 0.195 4.321 4.120 0.010 0.000 0.286 305 V C 0.248 176.404 176.094 0.104 0.000 1.034 305 V CA -0.206 62.173 62.300 0.132 0.000 1.045 305 V CB 0.439 32.345 31.823 0.138 0.000 0.974 305 V HN 0.658 nan 8.190 nan 0.000 0.480 306 K N 4.425 124.889 120.400 0.107 0.000 2.213 306 K HA 0.586 4.912 4.320 0.010 0.000 0.270 306 K C -0.524 176.145 176.600 0.116 0.000 1.002 306 K CA -0.500 55.842 56.287 0.090 0.000 0.868 306 K CB 2.052 34.592 32.500 0.067 0.000 1.093 306 K HN 0.608 nan 8.250 nan 0.000 0.454 307 V N -0.881 119.107 119.914 0.122 0.000 2.630 307 V HA 0.604 4.730 4.120 0.010 0.000 0.305 307 V C -0.539 175.659 176.094 0.174 0.000 1.046 307 V CA -0.596 61.803 62.300 0.164 0.000 0.934 307 V CB 1.809 33.729 31.823 0.163 0.000 1.003 307 V HN 0.710 nan 8.190 nan 0.000 0.451 308 D N 0.497 121.035 120.400 0.229 0.000 2.583 308 D HA 0.800 5.446 4.640 0.010 0.000 0.248 308 D C -0.251 176.224 176.300 0.292 0.000 1.209 308 D CA 0.966 55.102 54.000 0.226 0.000 0.848 308 D CB 2.139 43.048 40.800 0.182 0.000 1.431 308 D HN 1.549 nan 8.370 nan 0.000 0.436 309 G N 0.931 109.855 108.800 0.208 0.000 2.406 309 G HA2 0.211 4.177 3.960 0.010 0.000 0.680 309 G HA3 0.211 4.177 3.960 0.010 0.000 0.680 309 G C -3.040 171.862 174.900 0.003 0.000 1.338 309 G CA -0.818 44.280 45.100 -0.002 0.000 0.941 309 G HN 0.433 nan 8.290 nan 0.000 0.633 310 P HA 0.638 nan 4.420 nan 0.000 0.290 310 P C -0.520 176.738 177.300 -0.070 0.000 1.283 310 P CA -0.661 62.133 63.100 -0.509 0.000 0.869 310 P CB 1.003 32.444 31.700 -0.433 0.000 1.100 311 W N 0.136 121.322 121.300 -0.190 0.000 2.689 311 W HA 0.582 5.250 4.660 0.013 0.000 0.340 311 W C -0.969 175.521 176.519 -0.049 0.000 1.060 311 W CA -1.157 56.142 57.345 -0.078 0.000 1.218 311 W CB 0.870 30.305 29.460 -0.040 0.000 1.410 311 W HN 0.257 nan 8.180 nan 0.000 0.528 312 S N 1.493 117.325 115.700 0.220 0.000 2.562 312 S HA 0.303 4.779 4.470 0.010 0.000 0.275 312 S C 0.923 175.625 174.600 0.169 0.000 1.281 312 S CA -0.629 57.631 58.200 0.100 0.000 1.045 312 S CB 0.882 64.161 63.200 0.131 0.000 0.962 312 S HN 0.542 nan 8.310 nan 0.000 0.503 313 L N 3.809 125.057 121.223 0.042 0.000 2.465 313 L HA 0.169 4.515 4.340 0.010 0.000 0.224 313 L C -0.052 177.001 176.870 0.305 0.000 1.145 313 L CA 0.573 55.512 54.840 0.165 0.000 0.834 313 L CB -0.235 41.890 42.059 0.110 0.000 0.944 313 L HN 0.476 nan 8.230 nan 0.000 0.451 314 L N 0.474 121.844 121.223 0.245 0.000 2.307 314 L HA 0.297 4.643 4.340 0.010 0.000 0.284 314 L C -0.147 176.812 176.870 0.148 0.000 1.023 314 L CA -0.836 54.153 54.840 0.249 0.000 0.810 314 L CB 1.248 43.450 42.059 0.238 0.000 1.231 314 L HN 0.114 nan 8.230 nan 0.000 0.423 315 N N 0.200 118.952 118.700 0.087 0.000 2.476 315 N HA 0.114 4.860 4.740 0.010 0.000 0.287 315 N C 0.249 175.800 175.510 0.069 0.000 1.262 315 N CA -0.542 52.535 53.050 0.046 0.000 0.980 315 N CB 0.526 39.001 38.487 -0.020 0.000 1.163 315 N HN 0.399 nan 8.380 nan 0.000 0.592 316 D N -0.773 119.657 120.400 0.050 0.000 2.117 316 D HA -0.168 4.478 4.640 0.010 0.000 0.197 316 D C 1.304 177.652 176.300 0.080 0.000 0.987 316 D CA 1.197 55.233 54.000 0.061 0.000 0.829 316 D CB -0.154 40.670 40.800 0.041 0.000 0.961 316 D HN 0.786 nan 8.370 nan 0.000 0.460 317 E N 0.286 120.524 120.200 0.064 0.000 2.106 317 E HA -0.172 4.184 4.350 0.010 0.000 0.192 317 E C 1.185 177.885 176.600 0.166 0.000 0.984 317 E CA 0.968 57.420 56.400 0.087 0.000 0.806 317 E CB 0.200 29.924 29.700 0.040 0.000 0.750 317 E HN 0.164 nan 8.360 nan 0.000 0.458 318 D N 0.846 121.340 120.400 0.156 0.000 2.092 318 D HA -0.172 4.474 4.640 0.010 0.000 0.193 318 D C 1.872 178.406 176.300 0.391 0.000 0.994 318 D CA 1.176 55.367 54.000 0.317 0.000 0.828 318 D CB -0.195 40.774 40.800 0.281 0.000 0.963 318 D HN 0.175 nan 8.370 nan 0.000 0.450 319 K N 0.671 121.218 120.400 0.245 0.000 2.063 319 K HA -0.072 4.253 4.320 0.010 0.000 0.208 319 K C 2.147 178.847 176.600 0.167 0.000 1.048 319 K CA 1.133 57.535 56.287 0.192 0.000 0.928 319 K CB -0.136 32.444 32.500 0.132 0.000 0.713 319 K HN 0.040 nan 8.250 nan 0.000 0.442 320 A N 1.597 124.511 122.820 0.156 0.000 1.972 320 A HA -0.165 4.161 4.320 0.010 0.000 0.219 320 A C 1.617 179.281 177.584 0.132 0.000 1.169 320 A CA 1.469 53.580 52.037 0.124 0.000 0.635 320 A CB -0.144 18.920 19.000 0.107 0.000 0.810 320 A HN 0.192 nan 8.150 nan 0.000 0.446 321 K N -0.387 120.135 120.400 0.203 0.000 2.387 321 K HA 0.116 4.442 4.320 0.010 0.000 0.198 321 K C -0.286 176.330 176.600 0.027 0.000 1.022 321 K CA -0.040 56.333 56.287 0.143 0.000 1.128 321 K CB 0.206 32.858 32.500 0.255 0.000 0.853 321 K HN 0.409 nan 8.250 nan 0.000 0.523 322 N N 0.524 119.286 118.700 0.103 0.000 2.740 322 N HA -0.175 4.571 4.740 0.010 0.000 0.248 322 N C -1.346 174.147 175.510 -0.028 0.000 1.062 322 N CA 0.753 53.831 53.050 0.047 0.000 0.704 322 N CB -1.152 37.333 38.487 -0.003 0.000 0.968 322 N HN 0.261 nan 8.380 nan 0.000 0.547 323 W N 0.618 121.927 121.300 0.015 0.000 2.308 323 W HA 0.343 5.009 4.660 0.009 0.000 0.324 323 W C 1.108 177.500 176.519 -0.213 0.000 1.387 323 W CA -0.159 57.129 57.345 -0.095 0.000 1.250 323 W CB 0.620 30.108 29.460 0.047 0.000 1.257 323 W HN 0.057 nan 8.180 nan 0.000 0.554 324 V N 2.108 121.888 119.914 -0.223 0.000 3.159 324 V HA 0.689 4.815 4.120 0.010 0.000 0.308 324 V C -2.793 173.059 176.094 -0.403 0.000 1.190 324 V CA -3.491 58.658 62.300 -0.251 0.000 1.037 324 V CB 1.802 33.512 31.823 -0.189 0.000 1.060 324 V HN 0.214 nan 8.190 nan 0.000 0.437 325 P HA 0.627 nan 4.420 nan 0.000 0.274 325 P C -0.143 177.111 177.300 -0.076 0.000 1.246 325 P CA 0.284 63.242 63.100 -0.236 0.000 0.795 325 P CB 1.001 32.517 31.700 -0.307 0.000 1.006 326 G N -0.996 107.789 108.800 -0.024 0.000 2.732 326 G HA2 0.641 4.607 3.960 0.010 0.000 0.296 326 G HA3 0.641 4.607 3.960 0.010 0.000 0.296 326 G C -0.964 173.933 174.900 -0.005 0.000 1.448 326 G CA -0.175 44.986 45.100 0.100 0.000 0.911 326 G HN 0.791 nan 8.290 nan 0.000 0.528 327 G N -0.713 108.050 108.800 -0.062 0.000 2.350 327 G HA2 0.388 4.354 3.960 0.010 0.000 0.282 327 G HA3 0.388 4.354 3.960 0.010 0.000 0.282 327 G C -0.628 174.189 174.900 -0.138 0.000 1.314 327 G CA 0.013 45.101 45.100 -0.020 0.000 0.915 327 G HN 0.707 nan 8.290 nan 0.000 0.499 328 Y N -0.025 120.360 120.300 0.141 0.000 2.893 328 Y HA 0.381 4.932 4.550 0.001 0.000 0.195 328 Y C 1.651 177.684 175.900 0.221 0.000 0.964 328 Y CA 0.254 58.432 58.100 0.130 0.000 1.596 328 Y CB 0.284 38.637 38.460 -0.178 0.000 1.247 328 Y HN 0.324 nan 8.280 nan 0.000 0.464 329 N N 2.966 121.847 118.700 0.301 0.000 3.050 329 N HA 0.118 4.864 4.740 0.010 0.000 0.289 329 N C 0.495 176.129 175.510 0.207 0.000 1.209 329 N CA 0.213 53.417 53.050 0.256 0.000 1.154 329 N CB 0.176 38.773 38.487 0.183 0.000 1.444 329 N HN 0.483 nan 8.380 nan 0.000 0.529 330 L N -0.810 120.496 121.223 0.139 0.000 2.607 330 L HA 0.304 4.650 4.340 0.010 0.000 0.228 330 L C 0.252 176.959 176.870 -0.271 0.000 1.123 330 L CA -0.079 54.783 54.840 0.037 0.000 0.890 330 L CB 0.206 42.245 42.059 -0.032 0.000 1.103 330 L HN -0.070 nan 8.230 nan 0.000 0.468 331 V N -2.666 117.157 119.914 -0.152 0.000 3.102 331 V HA 1.049 5.175 4.120 0.010 0.000 0.312 331 V C -0.137 175.918 176.094 -0.064 0.000 1.135 331 V CA 0.063 62.275 62.300 -0.147 0.000 1.022 331 V CB 1.266 33.038 31.823 -0.085 0.000 1.056 331 V HN 0.120 nan 8.190 nan 0.000 0.436 332 G N 0.685 109.481 108.800 -0.005 0.000 2.698 332 G HA2 0.668 4.634 3.960 0.010 0.000 0.293 332 G HA3 0.668 4.634 3.960 0.010 0.000 0.293 332 G C -2.348 172.645 174.900 0.154 0.000 1.437 332 G CA -0.758 44.374 45.100 0.054 0.000 0.852 332 G HN 1.184 nan 8.290 nan 0.000 0.499 333 L N 0.847 122.155 121.223 0.143 0.000 2.385 333 L HA 0.540 4.886 4.340 0.010 0.000 0.273 333 L C -0.466 176.522 176.870 0.196 0.000 0.990 333 L CA -0.855 54.091 54.840 0.177 0.000 0.821 333 L CB 1.869 43.996 42.059 0.113 0.000 1.279 333 L HN 0.712 nan 8.230 nan 0.000 0.412 334 H N 4.976 124.157 119.070 0.185 0.000 2.761 334 H HA 0.287 4.848 4.556 0.009 0.000 0.284 334 H C 0.482 175.854 175.328 0.074 0.000 1.105 334 H CA -0.048 56.073 56.048 0.121 0.000 1.352 334 H CB 0.951 30.836 29.762 0.205 0.000 1.423 334 H HN 0.739 nan 8.280 nan 0.000 0.464 335 R N 2.970 123.345 120.500 -0.209 0.000 2.092 335 R HA -0.085 4.261 4.340 0.010 0.000 0.231 335 R C 2.225 178.445 176.300 -0.134 0.000 1.119 335 R CA 1.278 57.308 56.100 -0.117 0.000 0.970 335 R CB 0.065 30.308 30.300 -0.096 0.000 0.864 335 R HN 0.595 nan 8.270 nan 0.000 0.440 336 A N 0.934 123.583 122.820 -0.285 0.000 1.933 336 A HA -0.171 4.155 4.320 0.010 0.000 0.218 336 A C 2.154 179.743 177.584 0.008 0.000 1.175 336 A CA 1.995 53.950 52.037 -0.135 0.000 0.628 336 A CB -0.322 18.588 19.000 -0.151 0.000 0.814 336 A HN 0.437 nan 8.150 nan 0.000 0.444 337 S N -2.793 112.989 115.700 0.137 0.000 2.492 337 S HA 0.392 4.868 4.470 0.010 0.000 0.218 337 S C 1.495 176.149 174.600 0.090 0.000 1.016 337 S CA 1.112 59.416 58.200 0.173 0.000 0.916 337 S CB -0.100 63.275 63.200 0.291 0.000 0.791 337 S HN 1.904 nan 8.310 nan 0.000 0.513 338 G N 1.769 110.619 108.800 0.082 0.000 2.148 338 G HA2 -0.269 3.696 3.960 0.010 0.000 0.254 338 G HA3 -0.269 3.696 3.960 0.010 0.000 0.254 338 G C 0.032 174.934 174.900 0.003 0.000 0.981 338 G CA -0.031 45.087 45.100 0.030 0.000 0.670 338 G HN 0.569 nan 8.290 nan 0.000 0.528 339 R N -0.291 120.241 120.500 0.053 0.000 2.389 339 R HA 0.492 4.838 4.340 0.010 0.000 0.295 339 R C 0.534 176.775 176.300 -0.097 0.000 1.075 339 R CA -0.081 55.971 56.100 -0.081 0.000 1.005 339 R CB 0.735 30.960 30.300 -0.126 0.000 0.987 339 R HN 0.420 nan 8.270 nan 0.000 0.452 340 M N 3.541 123.010 119.600 -0.218 0.000 2.238 340 M HA 0.300 4.786 4.480 0.010 0.000 0.350 340 M C -1.523 174.568 176.300 -0.348 0.000 1.138 340 M CA -0.598 54.611 55.300 -0.151 0.000 1.040 340 M CB 0.914 33.448 32.600 -0.111 0.000 1.639 340 M HN 0.429 nan 8.290 nan 0.000 0.451 341 Y N 3.580 123.828 120.300 -0.088 0.000 2.360 341 Y HA 0.660 5.216 4.550 0.009 0.000 0.337 341 Y C -0.549 175.211 175.900 -0.234 0.000 1.039 341 Y CA -0.718 57.295 58.100 -0.144 0.000 1.109 341 Y CB 1.645 39.997 38.460 -0.180 0.000 1.201 341 Y HN 0.388 nan 8.280 nan 0.000 0.458 342 V N 3.913 123.739 119.914 -0.146 0.000 2.777 342 V HA 0.321 4.447 4.120 0.010 0.000 0.306 342 V C -0.801 175.146 176.094 -0.244 0.000 1.112 342 V CA -1.542 60.607 62.300 -0.252 0.000 0.917 342 V CB 1.572 33.287 31.823 -0.180 0.000 1.018 342 V HN 0.571 nan 8.190 nan 0.000 0.426 343 F N 5.070 124.951 119.950 -0.115 0.000 2.456 343 F HA 0.570 5.102 4.527 0.008 0.000 0.358 343 F C 0.546 176.233 175.800 -0.189 0.000 1.095 343 F CA 0.014 57.950 58.000 -0.107 0.000 1.216 343 F CB 0.836 39.800 39.000 -0.061 0.000 1.125 343 F HN 0.247 nan 8.300 nan 0.000 0.549 344 M N 4.251 123.867 119.600 0.026 0.000 2.572 344 M HA 0.385 4.871 4.480 0.010 0.000 0.299 344 M C -0.636 175.778 176.300 0.190 0.000 1.205 344 M CA -0.639 54.577 55.300 -0.140 0.000 0.876 344 M CB 2.533 34.649 32.600 -0.807 0.000 1.728 344 M HN 0.644 nan 8.290 nan 0.000 0.458 345 H N -0.401 118.706 119.070 0.061 0.000 2.961 345 H HA 0.672 5.233 4.556 0.009 0.000 0.371 345 H C -3.293 171.688 175.328 -0.578 0.000 1.190 345 H CA -1.772 54.183 56.048 -0.156 0.000 1.138 345 H CB 1.850 31.582 29.762 -0.050 0.000 1.816 345 H HN 0.286 nan 8.280 nan 0.000 0.551 346 P HA 0.054 nan 4.420 nan 0.000 0.279 346 P C -0.535 176.535 177.300 -0.383 0.000 1.282 346 P CA -0.133 62.301 63.100 -1.110 0.000 0.788 346 P CB 0.696 31.698 31.700 -1.163 0.000 1.139 347 D N -2.410 117.820 120.400 -0.284 0.000 2.689 347 D HA -0.134 4.511 4.640 0.010 0.000 0.237 347 D C 0.743 177.015 176.300 -0.047 0.000 1.148 347 D CA 1.311 55.250 54.000 -0.102 0.000 0.656 347 D CB -2.010 38.761 40.800 -0.049 0.000 1.050 347 D HN 0.627 nan 8.370 nan 0.000 0.426 348 G N 0.469 109.214 108.800 -0.092 0.000 2.441 348 G HA2 0.367 4.333 3.960 0.010 0.000 0.243 348 G HA3 0.367 4.333 3.960 0.010 0.000 0.243 348 G C 0.496 175.384 174.900 -0.020 0.000 1.281 348 G CA 0.103 45.161 45.100 -0.070 0.000 0.854 348 G HN 0.439 nan 8.290 nan 0.000 0.560 349 K N 0.264 120.642 120.400 -0.037 0.000 2.614 349 K HA 0.480 4.806 4.320 0.010 0.000 0.293 349 K C -0.985 175.614 176.600 -0.002 0.000 1.045 349 K CA -1.073 55.221 56.287 0.012 0.000 0.880 349 K CB 0.951 33.456 32.500 0.007 0.000 1.552 349 K HN 0.317 nan 8.250 nan 0.000 0.404 350 E N 0.171 120.402 120.200 0.052 0.000 2.558 350 E HA 0.206 4.562 4.350 0.010 0.000 0.255 350 E C 0.757 177.367 176.600 0.016 0.000 0.968 350 E CA 2.277 58.717 56.400 0.068 0.000 0.939 350 E CB -0.198 29.552 29.700 0.083 0.000 0.921 350 E HN 0.839 nan 8.360 nan 0.000 0.477 351 G N 2.982 111.808 108.800 0.044 0.000 2.179 351 G HA2 -0.274 3.692 3.960 0.010 0.000 0.220 351 G HA3 -0.274 3.692 3.960 0.010 0.000 0.220 351 G C 0.730 175.423 174.900 -0.345 0.000 0.990 351 G CA 0.553 45.622 45.100 -0.052 0.000 0.646 351 G HN 0.913 nan 8.290 nan 0.000 0.517 352 T N -1.524 112.739 114.554 -0.484 0.000 3.134 352 T HA 0.236 4.592 4.350 0.010 0.000 0.260 352 T C 1.757 176.074 174.700 -0.638 0.000 1.027 352 T CA 0.869 62.278 62.100 -1.152 0.000 0.913 352 T CB -0.516 67.602 68.868 -1.250 0.000 1.046 352 T HN 0.730 nan 8.240 nan 0.000 0.553 353 H N 1.129 119.961 119.070 -0.397 0.000 2.546 353 H HA 0.226 4.784 4.556 0.003 0.000 0.277 353 H C 0.946 176.215 175.328 -0.098 0.000 1.004 353 H CA 0.426 56.294 56.048 -0.300 0.000 1.231 353 H CB -0.083 29.094 29.762 -0.975 0.000 1.382 353 H HN 0.419 nan 8.280 nan 0.000 0.580 354 K N 0.294 120.477 120.400 -0.362 0.000 2.414 354 K HA 0.149 4.475 4.320 0.010 0.000 0.204 354 K C -0.564 176.013 176.600 -0.039 0.000 1.026 354 K CA -0.551 55.566 56.287 -0.284 0.000 1.108 354 K CB 0.540 32.782 32.500 -0.431 0.000 0.855 354 K HN -0.067 nan 8.250 nan 0.000 0.517 355 F N 2.679 122.414 119.950 -0.358 0.000 2.563 355 F HA 0.095 4.626 4.527 0.007 0.000 0.363 355 F C -1.741 173.869 175.800 -0.317 0.000 1.123 355 F CA -2.728 55.016 58.000 -0.428 0.000 1.307 355 F CB -0.237 38.254 39.000 -0.848 0.000 1.115 355 F HN -0.082 nan 8.300 nan 0.000 0.592 356 P HA 0.124 nan 4.420 nan 0.000 0.268 356 P C -1.077 176.160 177.300 -0.105 0.000 1.208 356 P CA -0.290 62.718 63.100 -0.153 0.000 0.777 356 P CB 0.421 32.015 31.700 -0.176 0.000 0.875 357 A N 2.279 125.001 122.820 -0.163 0.000 2.451 357 A HA 0.405 4.731 4.320 0.010 0.000 0.266 357 A C 1.477 179.098 177.584 0.062 0.000 1.119 357 A CA 0.352 52.377 52.037 -0.020 0.000 0.786 357 A CB -0.404 18.515 19.000 -0.134 0.000 1.061 357 A HN 0.582 nan 8.150 nan 0.000 0.503 358 A N 2.733 125.659 122.820 0.176 0.000 1.929 358 A HA 0.141 4.467 4.320 0.010 0.000 0.216 358 A C 0.839 178.610 177.584 0.311 0.000 1.176 358 A CA 1.242 53.412 52.037 0.222 0.000 0.628 358 A CB -0.046 19.097 19.000 0.238 0.000 0.816 358 A HN 0.829 nan 8.150 nan 0.000 0.444 359 E N -1.636 118.793 120.200 0.380 0.000 2.408 359 E HA 0.577 4.933 4.350 0.010 0.000 0.275 359 E C -1.594 175.200 176.600 0.323 0.000 0.935 359 E CA -0.710 55.910 56.400 0.366 0.000 0.775 359 E CB 1.949 31.935 29.700 0.477 0.000 1.277 359 E HN 0.261 nan 8.360 nan 0.000 0.455 360 I N 1.557 122.317 120.570 0.317 0.000 2.321 360 I HA 0.314 4.490 4.170 0.010 0.000 0.291 360 I C -0.798 175.529 176.117 0.350 0.000 0.998 360 I CA -0.691 60.771 61.300 0.271 0.000 1.227 360 I CB 0.565 38.667 38.000 0.170 0.000 1.368 360 I HN 0.239 nan 8.210 nan 0.000 0.466 361 W N 5.581 126.853 121.300 -0.048 0.000 2.438 361 W HA 0.550 5.218 4.660 0.013 0.000 0.324 361 W C -0.522 175.882 176.519 -0.191 0.000 1.119 361 W CA -1.006 56.265 57.345 -0.124 0.000 1.221 361 W CB 1.116 30.493 29.460 -0.139 0.000 1.253 361 W HN 0.006 nan 8.180 nan 0.000 0.555 362 V N 5.637 125.525 119.914 -0.044 0.000 2.378 362 V HA 0.424 4.550 4.120 0.010 0.000 0.288 362 V C -0.044 175.918 176.094 -0.221 0.000 1.016 362 V CA -0.930 61.178 62.300 -0.320 0.000 0.840 362 V CB 1.027 32.620 31.823 -0.384 0.000 0.994 362 V HN 0.341 nan 8.190 nan 0.000 0.431 363 M N 3.178 122.653 119.600 -0.209 0.000 2.364 363 M HA 0.470 4.956 4.480 0.010 0.000 0.334 363 M C -0.513 175.724 176.300 -0.105 0.000 1.107 363 M CA -0.662 54.598 55.300 -0.068 0.000 0.988 363 M CB 1.642 34.303 32.600 0.102 0.000 1.673 363 M HN 0.556 nan 8.290 nan 0.000 0.441 364 D N 2.353 122.700 120.400 -0.089 0.000 2.336 364 D HA 0.121 4.767 4.640 0.010 0.000 0.249 364 D C 0.950 177.181 176.300 -0.114 0.000 1.213 364 D CA 0.180 54.120 54.000 -0.101 0.000 0.870 364 D CB 1.216 41.952 40.800 -0.107 0.000 1.076 364 D HN 0.758 nan 8.370 nan 0.000 0.483 365 T N 1.230 115.722 114.554 -0.104 0.000 3.055 365 T HA -0.052 4.304 4.350 0.010 0.000 0.265 365 T C 1.491 176.075 174.700 -0.194 0.000 1.111 365 T CA 0.742 62.770 62.100 -0.121 0.000 1.118 365 T CB 0.244 68.988 68.868 -0.208 0.000 0.909 365 T HN 0.299 nan 8.240 nan 0.000 0.501 366 K N 1.498 121.805 120.400 -0.155 0.000 2.021 366 K HA 0.015 4.341 4.320 0.010 0.000 0.205 366 K C 2.794 179.266 176.600 -0.213 0.000 1.047 366 K CA 1.619 57.818 56.287 -0.147 0.000 0.943 366 K CB -0.447 31.999 32.500 -0.091 0.000 0.725 366 K HN 0.511 nan 8.250 nan 0.000 0.439 367 T N -0.979 113.453 114.554 -0.203 0.000 3.055 367 T HA 0.043 4.399 4.350 0.010 0.000 0.265 367 T C 0.495 175.007 174.700 -0.314 0.000 1.111 367 T CA 0.310 62.283 62.100 -0.211 0.000 1.118 367 T CB -0.242 68.537 68.868 -0.148 0.000 0.909 367 T HN 0.179 nan 8.240 nan 0.000 0.501 368 K N 0.523 120.649 120.400 -0.457 0.000 3.230 368 K HA -0.126 4.200 4.320 0.010 0.000 0.285 368 K C -0.614 175.815 176.600 -0.285 0.000 1.196 368 K CA 0.516 56.345 56.287 -0.763 0.000 0.838 368 K CB -1.174 30.642 32.500 -1.140 0.000 1.262 368 K HN 0.491 nan 8.250 nan 0.000 0.492 369 Q N 0.624 120.331 119.800 -0.156 0.000 2.301 369 Q HA 0.330 4.676 4.340 0.010 0.000 0.267 369 Q C -0.218 175.748 176.000 -0.057 0.000 1.035 369 Q CA -0.778 54.977 55.803 -0.079 0.000 0.856 369 Q CB 1.723 30.399 28.738 -0.103 0.000 1.337 369 Q HN 0.198 nan 8.270 nan 0.000 0.450 370 R N 0.882 121.333 120.500 -0.082 0.000 2.401 370 R HA 0.167 4.512 4.340 0.010 0.000 0.299 370 R C 0.810 177.007 176.300 -0.171 0.000 1.064 370 R CA 0.108 56.118 56.100 -0.150 0.000 1.000 370 R CB 0.381 30.500 30.300 -0.301 0.000 0.973 370 R HN 0.556 nan 8.270 nan 0.000 0.438 371 V N 0.811 120.627 119.914 -0.162 0.000 3.645 371 V HA 0.533 4.658 4.120 0.010 0.000 0.275 371 V C 0.206 176.212 176.094 -0.146 0.000 1.356 371 V CA 0.620 62.833 62.300 -0.144 0.000 1.051 371 V CB 0.218 31.968 31.823 -0.121 0.000 0.828 371 V HN 0.699 nan 8.190 nan 0.000 0.441 372 A N 1.219 123.935 122.820 -0.172 0.000 2.608 372 A HA 0.891 5.217 4.320 0.010 0.000 0.292 372 A C -0.839 176.634 177.584 -0.186 0.000 1.066 372 A CA -0.823 51.123 52.037 -0.151 0.000 0.676 372 A CB 1.488 20.437 19.000 -0.084 0.000 1.277 372 A HN 0.662 nan 8.150 nan 0.000 0.413 373 R N 0.573 120.976 120.500 -0.161 0.000 2.548 373 R HA 0.784 5.130 4.340 0.010 0.000 0.280 373 R C -1.236 175.066 176.300 0.004 0.000 1.061 373 R CA -0.511 55.523 56.100 -0.111 0.000 0.915 373 R CB 1.125 31.201 30.300 -0.373 0.000 1.210 373 R HN 1.213 nan 8.270 nan 0.000 0.442 374 I N -1.863 118.767 120.570 0.100 0.000 3.074 374 I HA 0.631 4.807 4.170 0.010 0.000 0.310 374 I C -2.799 173.420 176.117 0.171 0.000 1.153 374 I CA -3.375 57.995 61.300 0.116 0.000 0.993 374 I CB 2.596 40.662 38.000 0.110 0.000 1.237 374 I HN 0.329 nan 8.210 nan 0.000 0.443 375 P HA 0.098 nan 4.420 nan 0.000 0.264 375 P C 0.674 178.093 177.300 0.200 0.000 1.183 375 P CA 0.219 63.429 63.100 0.184 0.000 0.763 375 P CB 0.778 32.570 31.700 0.153 0.000 0.807 376 G N 3.218 112.132 108.800 0.190 0.000 2.623 376 G HA2 -0.144 3.822 3.960 0.010 0.000 0.214 376 G HA3 -0.144 3.822 3.960 0.010 0.000 0.214 376 G C 0.428 175.384 174.900 0.093 0.000 1.138 376 G CA -0.216 44.981 45.100 0.162 0.000 0.794 376 G HN 0.541 nan 8.290 nan 0.000 0.535 377 R N 0.122 120.677 120.500 0.091 0.000 3.516 377 R HA -0.161 4.184 4.340 0.010 0.000 0.271 377 R C -0.175 176.111 176.300 -0.023 0.000 1.098 377 R CA 0.565 56.696 56.100 0.050 0.000 0.732 377 R CB -1.960 28.395 30.300 0.092 0.000 1.152 377 R HN 0.356 nan 8.270 nan 0.000 0.455 378 D N -2.584 117.784 120.400 -0.054 0.000 2.811 378 D HA -0.210 4.436 4.640 0.010 0.000 0.231 378 D C 0.327 176.506 176.300 -0.202 0.000 1.157 378 D CA 1.697 55.627 54.000 -0.116 0.000 0.716 378 D CB -0.965 39.777 40.800 -0.097 0.000 1.077 378 D HN 0.684 nan 8.370 nan 0.000 0.428 379 A N -0.410 122.221 122.820 -0.314 0.000 2.386 379 A HA 0.530 4.856 4.320 0.010 0.000 0.248 379 A C 1.343 178.452 177.584 -0.793 0.000 1.082 379 A CA -0.114 51.617 52.037 -0.511 0.000 0.789 379 A CB 0.579 19.225 19.000 -0.591 0.000 1.025 379 A HN 0.254 nan 8.150 nan 0.000 0.490 380 L N 0.336 121.253 121.223 -0.509 0.000 2.730 380 L HA 0.205 4.551 4.340 0.010 0.000 0.236 380 L C 0.487 177.420 176.870 0.105 0.000 1.061 380 L CA 0.421 55.133 54.840 -0.213 0.000 0.898 380 L CB 0.466 42.541 42.059 0.026 0.000 1.270 380 L HN 0.609 nan 8.230 nan 0.000 0.500 381 S N 0.290 116.099 115.700 0.181 0.000 2.595 381 S HA 0.806 5.281 4.470 0.010 0.000 0.281 381 S C -0.670 174.185 174.600 0.425 0.000 1.117 381 S CA -0.638 57.779 58.200 0.362 0.000 0.873 381 S CB 2.474 65.759 63.200 0.141 0.000 1.108 381 S HN 0.161 nan 8.310 nan 0.000 0.477 382 M N -0.009 119.768 119.600 0.295 0.000 2.716 382 M HA 0.860 5.345 4.480 0.010 0.000 0.278 382 M C -0.954 175.401 176.300 0.092 0.000 1.281 382 M CA -0.557 54.846 55.300 0.172 0.000 0.814 382 M CB 2.096 34.705 32.600 0.014 0.000 1.719 382 M HN 0.504 nan 8.290 nan 0.000 0.457 383 T N 0.613 115.216 114.554 0.081 0.000 2.889 383 T HA 0.691 5.047 4.350 0.010 0.000 0.315 383 T C -1.920 172.878 174.700 0.163 0.000 1.291 383 T CA -0.643 61.526 62.100 0.114 0.000 1.028 383 T CB 1.645 70.594 68.868 0.136 0.000 1.235 383 T HN 0.612 nan 8.240 nan 0.000 0.491 384 I N 3.085 123.736 120.570 0.136 0.000 2.474 384 I HA 0.427 4.602 4.170 0.010 0.000 0.294 384 I C -0.150 175.955 176.117 -0.019 0.000 1.005 384 I CA -0.700 60.630 61.300 0.051 0.000 1.113 384 I CB 1.841 39.831 38.000 -0.017 0.000 1.289 384 I HN 0.712 nan 8.210 nan 0.000 0.436 385 D N 5.616 125.845 120.400 -0.285 0.000 2.392 385 D HA 0.162 4.808 4.640 0.010 0.000 0.228 385 D C 0.607 176.749 176.300 -0.264 0.000 1.074 385 D CA -0.364 53.311 54.000 -0.541 0.000 0.838 385 D CB 1.672 41.652 40.800 -1.366 0.000 1.067 385 D HN 0.365 nan 8.370 nan 0.000 0.511 386 Q N 2.500 122.197 119.800 -0.170 0.000 2.167 386 Q HA -0.140 4.206 4.340 0.010 0.000 0.202 386 Q C 1.484 177.419 176.000 -0.108 0.000 0.970 386 Q CA 1.278 57.002 55.803 -0.131 0.000 0.855 386 Q CB 0.077 28.739 28.738 -0.127 0.000 0.911 386 Q HN 0.555 nan 8.270 nan 0.000 0.438 387 Q N 0.013 119.739 119.800 -0.122 0.000 2.187 387 Q HA -0.020 4.326 4.340 0.010 0.000 0.199 387 Q C 1.299 177.261 176.000 -0.063 0.000 0.957 387 Q CA 1.028 56.783 55.803 -0.080 0.000 0.857 387 Q CB 0.224 28.920 28.738 -0.069 0.000 0.929 387 Q HN 0.064 nan 8.270 nan 0.000 0.453 388 R N 0.059 120.491 120.500 -0.114 0.000 2.437 388 R HA 0.221 4.567 4.340 0.010 0.000 0.257 388 R C -0.676 175.595 176.300 -0.047 0.000 0.927 388 R CA -0.047 56.011 56.100 -0.070 0.000 1.078 388 R CB 0.399 30.646 30.300 -0.088 0.000 1.161 388 R HN 0.125 nan 8.270 nan 0.000 0.529 389 N N 0.874 119.558 118.700 -0.028 0.000 2.727 389 N HA -0.198 4.548 4.740 0.010 0.000 0.251 389 N C -1.099 174.386 175.510 -0.042 0.000 1.040 389 N CA 0.907 53.983 53.050 0.042 0.000 0.712 389 N CB -1.293 37.245 38.487 0.084 0.000 0.912 389 N HN 0.229 nan 8.380 nan 0.000 0.545 390 L N -0.237 120.921 121.223 -0.108 0.000 2.341 390 L HA 0.677 5.023 4.340 0.010 0.000 0.267 390 L C 0.324 177.173 176.870 -0.035 0.000 1.009 390 L CA -0.682 54.117 54.840 -0.067 0.000 0.819 390 L CB 2.184 44.184 42.059 -0.098 0.000 1.323 390 L HN 0.141 nan 8.230 nan 0.000 0.425 391 M N 2.951 122.575 119.600 0.040 0.000 2.326 391 M HA 0.553 5.039 4.480 0.010 0.000 0.306 391 M C -1.921 174.495 176.300 0.195 0.000 1.054 391 M CA -0.476 54.847 55.300 0.038 0.000 0.922 391 M CB 1.843 34.314 32.600 -0.214 0.000 1.632 391 M HN 0.469 nan 8.290 nan 0.000 0.436 392 L N 3.858 125.182 121.223 0.169 0.000 2.322 392 L HA 0.699 5.045 4.340 0.010 0.000 0.279 392 L C 0.168 177.135 176.870 0.161 0.000 1.036 392 L CA -0.663 54.240 54.840 0.106 0.000 0.807 392 L CB 1.875 43.865 42.059 -0.115 0.000 1.226 392 L HN 0.804 nan 8.230 nan 0.000 0.433 393 T N 0.567 115.260 114.554 0.230 0.000 2.924 393 T HA 0.768 5.124 4.350 0.010 0.000 0.291 393 T C -1.007 173.770 174.700 0.128 0.000 1.045 393 T CA -0.793 61.468 62.100 0.269 0.000 1.015 393 T CB 2.212 71.329 68.868 0.414 0.000 1.103 393 T HN 0.359 nan 8.240 nan 0.000 0.496 394 L N 2.107 123.379 121.223 0.081 0.000 2.505 394 L HA 0.577 4.922 4.340 0.010 0.000 0.266 394 L C -0.581 176.251 176.870 -0.063 0.000 0.954 394 L CA -0.353 54.483 54.840 -0.005 0.000 0.852 394 L CB 2.087 44.140 42.059 -0.009 0.000 1.282 394 L HN 0.890 nan 8.230 nan 0.000 0.403 395 D N 1.978 122.331 120.400 -0.079 0.000 2.363 395 D HA 0.403 5.048 4.640 0.010 0.000 0.214 395 D C 1.090 177.328 176.300 -0.103 0.000 1.093 395 D CA 0.548 54.484 54.000 -0.108 0.000 0.837 395 D CB 0.785 41.528 40.800 -0.095 0.000 0.948 395 D HN 0.909 nan 8.370 nan 0.000 0.507 396 G N -0.782 107.959 108.800 -0.099 0.000 2.391 396 G HA2 -0.165 3.801 3.960 0.010 0.000 0.204 396 G HA3 -0.165 3.801 3.960 0.010 0.000 0.204 396 G C 1.078 175.933 174.900 -0.074 0.000 1.012 396 G CA 0.045 45.081 45.100 -0.106 0.000 0.651 396 G HN 0.768 nan 8.290 nan 0.000 0.494 397 G N -0.128 108.635 108.800 -0.062 0.000 2.599 397 G HA2 0.413 4.378 3.960 0.010 0.000 0.196 397 G HA3 0.413 4.378 3.960 0.010 0.000 0.196 397 G C 0.077 174.946 174.900 -0.052 0.000 1.148 397 G CA 0.711 45.787 45.100 -0.041 0.000 0.809 397 G HN 0.594 nan 8.290 nan 0.000 0.764 398 N N -0.321 118.340 118.700 -0.066 0.000 2.314 398 N HA 0.592 5.338 4.740 0.010 0.000 0.304 398 N C -1.328 174.132 175.510 -0.083 0.000 1.073 398 N CA -0.534 52.467 53.050 -0.081 0.000 0.822 398 N CB 3.286 41.734 38.487 -0.065 0.000 1.280 398 N HN -0.109 nan 8.380 nan 0.000 0.489 399 V N 1.959 121.805 119.914 -0.113 0.000 2.417 399 V HA 0.365 4.491 4.120 0.010 0.000 0.291 399 V C -0.532 175.516 176.094 -0.077 0.000 1.024 399 V CA -0.848 61.395 62.300 -0.095 0.000 0.861 399 V CB 1.122 32.856 31.823 -0.149 0.000 0.985 399 V HN 0.686 nan 8.190 nan 0.000 0.436 400 N N 3.262 121.947 118.700 -0.025 0.000 2.421 400 N HA 0.493 5.239 4.740 0.010 0.000 0.285 400 N C -0.879 174.588 175.510 -0.072 0.000 1.027 400 N CA -0.354 52.650 53.050 -0.077 0.000 0.918 400 N CB 2.510 40.986 38.487 -0.020 0.000 1.152 400 N HN 0.368 nan 8.380 nan 0.000 0.485 401 V N 3.203 123.018 119.914 -0.166 0.000 2.370 401 V HA 0.349 4.475 4.120 0.010 0.000 0.283 401 V C -0.852 175.138 176.094 -0.172 0.000 1.023 401 V CA -0.567 61.697 62.300 -0.060 0.000 0.857 401 V CB -0.162 31.686 31.823 0.041 0.000 0.985 401 V HN 0.492 nan 8.190 nan 0.000 0.443 402 Y N 1.765 122.086 120.300 0.036 0.000 2.429 402 Y HA 0.481 5.036 4.550 0.009 0.000 0.342 402 Y C 0.158 176.062 175.900 0.006 0.000 1.004 402 Y CA -1.126 56.988 58.100 0.024 0.000 1.075 402 Y CB 1.543 40.008 38.460 0.010 0.000 1.214 402 Y HN 0.671 nan 8.280 nan 0.000 0.455 403 D N 3.663 124.160 120.400 0.162 0.000 2.295 403 D HA 0.188 4.834 4.640 0.010 0.000 0.248 403 D C 0.134 176.471 176.300 0.062 0.000 1.154 403 D CA -0.207 53.845 54.000 0.087 0.000 0.857 403 D CB 0.534 41.376 40.800 0.071 0.000 1.117 403 D HN 0.580 nan 8.370 nan 0.000 0.468 404 I N 0.998 121.556 120.570 -0.021 0.000 3.762 404 I HA 0.202 4.378 4.170 0.010 0.000 0.333 404 I C 1.038 177.048 176.117 -0.177 0.000 1.566 404 I CA -0.468 60.779 61.300 -0.087 0.000 1.129 404 I CB 0.213 38.080 38.000 -0.222 0.000 1.218 404 I HN 0.218 nan 8.210 nan 0.000 0.456 405 S N -0.266 115.377 115.700 -0.096 0.000 2.474 405 S HA 0.049 4.524 4.470 0.010 0.000 0.235 405 S C 0.856 175.416 174.600 -0.067 0.000 0.997 405 S CA 0.444 58.594 58.200 -0.082 0.000 0.949 405 S CB -0.310 62.884 63.200 -0.009 0.000 0.766 405 S HN 0.633 nan 8.310 nan 0.000 0.517 406 Q N 0.265 120.039 119.800 -0.044 0.000 2.359 406 Q HA 0.404 4.749 4.340 0.010 0.000 0.275 406 Q C -2.303 173.685 176.000 -0.020 0.000 1.082 406 Q CA -2.361 53.427 55.803 -0.025 0.000 0.849 406 Q CB 0.942 29.677 28.738 -0.005 0.000 1.377 406 Q HN -0.012 nan 8.270 nan 0.000 0.452 407 P HA -0.192 nan 4.420 nan 0.000 0.216 407 P C -0.105 177.190 177.300 -0.008 0.000 1.153 407 P CA 1.406 64.488 63.100 -0.031 0.000 0.858 407 P CB 0.311 31.983 31.700 -0.047 0.000 0.789 408 E N 0.253 120.455 120.200 0.003 0.000 2.194 408 E HA 0.170 4.526 4.350 0.010 0.000 0.284 408 E C -2.265 174.374 176.600 0.065 0.000 1.035 408 E CA -2.752 53.663 56.400 0.025 0.000 0.836 408 E CB 0.384 30.094 29.700 0.017 0.000 1.070 408 E HN 0.034 nan 8.360 nan 0.000 0.401 409 P HA 0.038 nan 4.420 nan 0.000 0.269 409 P C -1.240 176.179 177.300 0.200 0.000 1.209 409 P CA -0.017 63.163 63.100 0.133 0.000 0.776 409 P CB 0.518 32.243 31.700 0.042 0.000 0.876 410 K N 2.511 123.048 120.400 0.228 0.000 2.358 410 K HA 0.363 4.689 4.320 0.010 0.000 0.260 410 K C -0.572 176.139 176.600 0.185 0.000 0.956 410 K CA -1.062 55.336 56.287 0.186 0.000 0.834 410 K CB 1.429 33.989 32.500 0.098 0.000 1.102 410 K HN 0.338 nan 8.250 nan 0.000 0.431 411 L N 4.537 125.811 121.223 0.086 0.000 2.361 411 L HA 0.120 4.466 4.340 0.010 0.000 0.278 411 L C 0.679 177.462 176.870 -0.146 0.000 1.113 411 L CA 0.450 55.137 54.840 -0.254 0.000 0.849 411 L CB 0.100 42.010 42.059 -0.248 0.000 1.155 411 L HN 0.687 nan 8.230 nan 0.000 0.452 412 L N 4.865 125.990 121.223 -0.164 0.000 2.221 412 L HA 0.275 4.621 4.340 0.010 0.000 0.202 412 L C 0.764 177.593 176.870 -0.069 0.000 1.074 412 L CA 0.222 55.023 54.840 -0.064 0.000 0.795 412 L CB -0.246 41.811 42.059 -0.004 0.000 0.960 412 L HN 0.785 nan 8.230 nan 0.000 0.458 413 R N -1.643 118.790 120.500 -0.111 0.000 2.774 413 R HA 0.401 4.747 4.340 0.010 0.000 0.279 413 R C -1.539 174.692 176.300 -0.115 0.000 1.022 413 R CA -0.720 55.329 56.100 -0.085 0.000 0.855 413 R CB 1.091 31.368 30.300 -0.039 0.000 1.279 413 R HN -0.317 nan 8.270 nan 0.000 0.485 414 T N 1.759 116.260 114.554 -0.089 0.000 2.824 414 T HA 0.507 4.863 4.350 0.010 0.000 0.282 414 T C -0.195 174.457 174.700 -0.081 0.000 0.993 414 T CA -0.641 61.406 62.100 -0.089 0.000 0.967 414 T CB 1.022 69.844 68.868 -0.076 0.000 0.960 414 T HN 0.374 nan 8.240 nan 0.000 0.441 415 I N 3.248 123.752 120.570 -0.110 0.000 2.306 415 I HA 0.245 4.421 4.170 0.010 0.000 0.288 415 I C 0.543 176.569 176.117 -0.153 0.000 1.036 415 I CA -0.539 60.671 61.300 -0.150 0.000 1.221 415 I CB 0.750 38.590 38.000 -0.268 0.000 1.385 415 I HN 0.517 nan 8.210 nan 0.000 0.472 416 E N 4.843 124.985 120.200 -0.098 0.000 2.313 416 E HA 0.356 4.712 4.350 0.010 0.000 0.276 416 E C 0.842 177.403 176.600 -0.064 0.000 1.031 416 E CA -0.153 56.204 56.400 -0.072 0.000 0.857 416 E CB 1.172 30.846 29.700 -0.044 0.000 1.040 416 E HN 0.888 nan 8.360 nan 0.000 0.408 417 G N 2.372 111.142 108.800 -0.050 0.000 2.176 417 G HA2 -0.336 3.629 3.960 0.010 0.000 0.252 417 G HA3 -0.336 3.629 3.960 0.010 0.000 0.252 417 G C 0.811 175.726 174.900 0.024 0.000 1.024 417 G CA 0.249 45.342 45.100 -0.012 0.000 0.755 417 G HN 0.640 nan 8.290 nan 0.000 0.507 418 A N -1.307 121.481 122.820 -0.053 0.000 2.067 418 A HA 0.674 4.999 4.320 0.010 0.000 0.219 418 A C 1.501 179.263 177.584 0.296 0.000 1.158 418 A CA 2.111 54.121 52.037 -0.045 0.000 0.661 418 A CB 0.020 18.795 19.000 -0.374 0.000 0.801 418 A HN 2.386 nan 8.150 nan 0.000 0.452 419 A N -1.750 121.177 122.820 0.178 0.000 2.612 419 A HA 0.604 4.929 4.320 0.010 0.000 0.293 419 A C 0.075 177.715 177.584 0.092 0.000 1.075 419 A CA -0.143 52.009 52.037 0.192 0.000 0.680 419 A CB 0.317 19.364 19.000 0.079 0.000 1.279 419 A HN 0.100 nan 8.150 nan 0.000 0.411 420 E N -0.040 120.209 120.200 0.082 0.000 2.140 420 E HA 0.322 4.678 4.350 0.010 0.000 0.191 420 E C 0.519 177.122 176.600 0.004 0.000 0.973 420 E CA 1.014 57.440 56.400 0.044 0.000 0.829 420 E CB 0.375 30.113 29.700 0.064 0.000 0.781 420 E HN 0.867 nan 8.360 nan 0.000 0.466 421 A N 1.271 124.082 122.820 -0.016 0.000 3.005 421 A HA 0.317 4.642 4.320 0.010 0.000 0.308 421 A C -0.846 176.678 177.584 -0.100 0.000 1.173 421 A CA -0.444 51.558 52.037 -0.059 0.000 0.796 421 A CB 1.107 20.092 19.000 -0.024 0.000 1.325 421 A HN -0.007 nan 8.150 nan 0.000 0.467 422 S N 1.346 116.979 115.700 -0.112 0.000 2.473 422 S HA 0.693 5.168 4.470 0.010 0.000 0.307 422 S C 0.165 174.660 174.600 -0.175 0.000 1.094 422 S CA -0.498 57.621 58.200 -0.134 0.000 1.070 422 S CB 0.719 63.866 63.200 -0.087 0.000 1.019 422 S HN 0.586 nan 8.310 nan 0.000 0.480 423 L N 3.814 124.901 121.223 -0.228 0.000 3.014 423 L HA 0.462 4.807 4.340 0.010 0.000 0.263 423 L C 0.368 177.142 176.870 -0.159 0.000 1.207 423 L CA 0.011 54.694 54.840 -0.262 0.000 1.017 423 L CB 0.302 42.058 42.059 -0.506 0.000 1.360 423 L HN 0.618 nan 8.230 nan 0.000 0.560 424 Q N 0.912 120.645 119.800 -0.112 0.000 2.268 424 Q HA 0.468 4.813 4.340 0.010 0.000 0.266 424 Q C -2.009 173.976 176.000 -0.026 0.000 1.006 424 Q CA -0.177 55.595 55.803 -0.052 0.000 0.824 424 Q CB 3.578 32.281 28.738 -0.059 0.000 1.306 424 Q HN -0.065 nan 8.270 nan 0.000 0.424 425 V N 3.628 123.538 119.914 -0.006 0.000 2.823 425 V HA 0.636 4.761 4.120 0.010 0.000 0.312 425 V C -1.641 174.450 176.094 -0.005 0.000 1.072 425 V CA -0.136 62.153 62.300 -0.018 0.000 0.937 425 V CB 2.369 34.151 31.823 -0.069 0.000 1.013 425 V HN 0.923 nan 8.190 nan 0.000 0.430 426 Q N 3.998 123.807 119.800 0.014 0.000 2.379 426 Q HA 0.505 4.851 4.340 0.010 0.000 0.278 426 Q C -1.679 174.369 176.000 0.080 0.000 1.068 426 Q CA -0.493 55.357 55.803 0.078 0.000 0.816 426 Q CB 2.989 31.804 28.738 0.129 0.000 1.387 426 Q HN 0.699 nan 8.270 nan 0.000 0.413 427 F N 0.749 120.772 119.950 0.122 0.000 2.410 427 F HA 0.112 4.645 4.527 0.010 0.000 0.334 427 F C 0.987 176.943 175.800 0.260 0.000 1.134 427 F CA -0.176 57.914 58.000 0.150 0.000 1.227 427 F CB 0.570 39.606 39.000 0.060 0.000 1.194 427 F HN 0.445 nan 8.300 nan 0.000 0.571 428 H N 4.524 123.880 119.070 0.476 0.000 2.929 428 H HA 0.103 4.665 4.556 0.010 0.000 0.317 428 H C -2.203 173.279 175.328 0.257 0.000 1.031 428 H CA -1.616 54.680 56.048 0.413 0.000 1.466 428 H CB 0.835 30.827 29.762 0.383 0.000 1.482 428 H HN 0.217 nan 8.280 nan 0.000 0.561 429 P HA -0.009 nan 4.420 nan 0.000 0.268 429 P C -0.724 176.707 177.300 0.218 0.000 1.204 429 P CA -0.104 63.082 63.100 0.143 0.000 0.768 429 P CB 1.030 32.744 31.700 0.024 0.000 0.842 430 V N 3.247 123.236 119.914 0.125 0.000 2.448 430 V HA 0.574 4.700 4.120 0.010 0.000 0.295 430 V C 1.042 177.164 176.094 0.046 0.000 1.025 430 V CA 0.676 63.032 62.300 0.093 0.000 0.859 430 V CB 0.659 32.523 31.823 0.069 0.000 0.988 430 V HN 1.071 nan 8.190 nan 0.000 0.431 431 G N 4.195 113.022 108.800 0.044 0.000 2.556 431 G HA2 0.164 4.130 3.960 0.010 0.000 0.283 431 G HA3 0.164 4.130 3.960 0.010 0.000 0.283 431 G C 1.042 175.953 174.900 0.019 0.000 1.177 431 G CA 0.533 45.648 45.100 0.025 0.000 0.978 431 G HN 2.332 nan 8.290 nan 0.000 0.554 432 G N -2.947 105.858 108.800 0.009 0.000 2.195 432 G HA2 -0.005 3.960 3.960 0.010 0.000 0.246 432 G HA3 -0.005 3.960 3.960 0.010 0.000 0.246 432 G C 0.906 175.813 174.900 0.012 0.000 0.984 432 G CA 1.515 46.619 45.100 0.008 0.000 0.633 432 G HN 1.994 nan 8.290 nan 0.000 0.525 433 T N 0.000 114.562 114.554 0.013 0.000 3.816 433 T HA 0.000 4.356 4.350 0.010 0.000 0.228 433 T CA 0.000 62.109 62.100 0.015 0.000 1.349 433 T CB 0.000 68.876 68.868 0.014 0.000 0.612 433 T HN 0.000 nan 8.240 nan 0.000 0.658