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 2zqq_1_D DATA FIRST_RESID 74 DATA SEQUENCE EDELRVRHLE EENRGIVVLG INRAYGKNSL SKNLIKMLSK AVDALKSDKK DATA SEQUENCE VRTIIIRSEV PGIFCAGADL KERAKMSSSE VGPFVSKIRA VINDIANLPV DATA SEQUENCE PTIAAIDGLA LGGGLELALA CDIRVAASSA KMGLVETKLA IIPGGGGTQR DATA SEQUENCE LPRAIGMSLA KELIFSARVL DGKEAKAVGL ISHVLEQNQE GDAAYRKALD DATA SEQUENCE LAREFLPQGP VAMRVAKLAI NQGMEVDLVT GLAIEEACYA QTIPTKDRLE DATA SEQUENCE GLLAFKEKRP PRYKGE 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 0.000 176.616 176.600 0.027 0.000 1.382 74 E CA 0.000 56.415 56.400 0.024 0.000 0.976 74 E CB 0.000 29.718 29.700 0.031 0.000 0.812 75 D N 0.768 121.179 120.400 0.019 0.000 3.067 75 D HA -0.209 4.431 4.640 -0.000 0.000 0.216 75 D C 0.961 177.269 176.300 0.013 0.000 1.162 75 D CA 1.295 55.304 54.000 0.014 0.000 0.960 75 D CB -0.399 40.411 40.800 0.017 0.000 1.129 75 D HN 0.353 nan 8.370 nan 0.000 0.408 76 E N -0.464 119.746 120.200 0.018 0.000 2.208 76 E HA -0.041 4.309 4.350 -0.000 0.000 0.193 76 E C 1.135 177.718 176.600 -0.030 0.000 0.988 76 E CA 0.488 56.892 56.400 0.007 0.000 0.828 76 E CB 0.309 30.022 29.700 0.021 0.000 0.763 76 E HN 0.343 nan 8.360 nan 0.000 0.478 77 L N 1.154 122.363 121.223 -0.023 0.000 2.406 77 L HA 0.285 4.625 4.340 -0.000 0.000 0.270 77 L C -0.909 175.945 176.870 -0.028 0.000 0.982 77 L CA -0.320 54.497 54.840 -0.038 0.000 0.843 77 L CB 1.356 43.396 42.059 -0.032 0.000 1.225 77 L HN -0.280 nan 8.230 nan 0.000 0.412 78 R N 4.255 124.731 120.500 -0.039 0.000 2.312 78 R HA 0.602 4.942 4.340 -0.000 0.000 0.311 78 R C -1.190 175.088 176.300 -0.036 0.000 1.004 78 R CA -0.786 55.296 56.100 -0.030 0.000 0.902 78 R CB 1.879 32.157 30.300 -0.037 0.000 1.073 78 R HN 0.438 nan 8.270 nan 0.000 0.457 79 V N 5.109 125.011 119.914 -0.020 0.000 2.313 79 V HA 0.331 4.451 4.120 -0.000 0.000 0.278 79 V C 0.314 176.380 176.094 -0.047 0.000 1.017 79 V CA -0.617 61.654 62.300 -0.049 0.000 0.823 79 V CB 1.057 32.868 31.823 -0.020 0.000 1.010 79 V HN 0.577 nan 8.190 nan 0.000 0.443 80 R N 3.428 123.874 120.500 -0.089 0.000 2.294 80 R HA 0.460 4.800 4.340 -0.000 0.000 0.319 80 R C -0.585 175.640 176.300 -0.125 0.000 0.984 80 R CA -0.626 55.450 56.100 -0.040 0.000 0.861 80 R CB 1.244 31.541 30.300 -0.006 0.000 1.104 80 R HN 0.687 nan 8.270 nan 0.000 0.451 81 H N 4.978 124.066 119.070 0.029 0.000 2.702 81 H HA 0.151 4.706 4.556 -0.000 0.000 0.252 81 H C 0.423 175.770 175.328 0.033 0.000 1.493 81 H CA -0.334 55.732 56.048 0.031 0.000 1.273 81 H CB 0.433 30.210 29.762 0.025 0.000 1.537 81 H HN 0.292 nan 8.280 nan 0.000 0.547 82 L N 2.453 123.734 121.223 0.096 0.000 2.536 82 L HA -0.095 4.245 4.340 -0.000 0.000 0.294 82 L C 1.133 178.050 176.870 0.078 0.000 1.257 82 L CA 0.873 55.760 54.840 0.079 0.000 0.850 82 L CB 0.291 42.387 42.059 0.063 0.000 1.105 82 L HN 0.629 nan 8.230 nan 0.000 0.517 83 E N 0.547 120.782 120.200 0.059 0.000 2.440 83 E HA 0.483 4.833 4.350 -0.000 0.000 0.263 83 E C -0.525 176.095 176.600 0.033 0.000 0.938 83 E CA -0.899 55.529 56.400 0.047 0.000 0.831 83 E CB 1.539 31.265 29.700 0.042 0.000 1.456 83 E HN 0.518 nan 8.360 nan 0.000 0.427 84 E N 0.681 120.896 120.200 0.026 0.000 3.211 84 E HA -0.366 3.984 4.350 -0.000 0.000 0.393 84 E C 1.239 177.848 176.600 0.015 0.000 1.515 84 E CA 2.108 58.519 56.400 0.018 0.000 1.385 84 E CB -1.392 28.318 29.700 0.016 0.000 1.616 84 E HN 0.936 nan 8.360 nan 0.000 0.489 85 E N 2.088 122.294 120.200 0.009 0.000 2.472 85 E HA -0.075 4.275 4.350 -0.000 0.000 0.200 85 E C 0.835 177.435 176.600 0.000 0.000 1.046 85 E CA 1.186 57.587 56.400 0.002 0.000 0.871 85 E CB -0.156 29.541 29.700 -0.005 0.000 0.806 85 E HN 0.240 nan 8.360 nan 0.000 0.533 86 N N 0.908 119.614 118.700 0.010 0.000 2.197 86 N HA 0.058 4.798 4.740 -0.000 0.000 0.228 86 N C -0.412 175.116 175.510 0.030 0.000 1.212 86 N CA -0.244 52.813 53.050 0.011 0.000 0.883 86 N CB 0.582 39.075 38.487 0.011 0.000 1.107 86 N HN 0.078 nan 8.380 nan 0.000 0.519 87 R N 0.600 121.120 120.500 0.034 0.000 2.502 87 R HA 0.179 4.519 4.340 -0.000 0.000 0.292 87 R C 1.022 177.354 176.300 0.054 0.000 0.998 87 R CA 1.535 57.663 56.100 0.047 0.000 1.056 87 R CB -0.106 30.217 30.300 0.039 0.000 0.939 87 R HN 0.327 nan 8.270 nan 0.000 0.411 88 G N 3.781 112.623 108.800 0.070 0.000 2.211 88 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.201 88 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.201 88 G C 0.031 174.975 174.900 0.074 0.000 0.997 88 G CA -0.255 44.890 45.100 0.075 0.000 0.652 88 G HN 0.533 nan 8.290 nan 0.000 0.500 89 I N 1.807 122.413 120.570 0.061 0.000 2.377 89 I HA 0.574 4.744 4.170 -0.000 0.000 0.293 89 I C 0.359 176.489 176.117 0.021 0.000 0.987 89 I CA -1.349 59.977 61.300 0.044 0.000 1.185 89 I CB 2.006 40.023 38.000 0.028 0.000 1.341 89 I HN 0.141 nan 8.210 nan 0.000 0.455 90 V N 4.594 124.498 119.914 -0.017 0.000 2.540 90 V HA 0.629 4.749 4.120 -0.000 0.000 0.302 90 V C -0.516 175.536 176.094 -0.070 0.000 1.035 90 V CA -0.628 61.592 62.300 -0.132 0.000 0.873 90 V CB 1.566 33.244 31.823 -0.242 0.000 0.992 90 V HN 0.391 nan 8.190 nan 0.000 0.428 91 V N 5.875 125.746 119.914 -0.071 0.000 2.417 91 V HA 0.493 4.613 4.120 -0.000 0.000 0.291 91 V C -0.439 175.625 176.094 -0.050 0.000 1.024 91 V CA -0.439 61.856 62.300 -0.007 0.000 0.861 91 V CB 1.466 33.324 31.823 0.058 0.000 0.985 91 V HN 0.759 nan 8.190 nan 0.000 0.436 92 L N 5.121 126.326 121.223 -0.030 0.000 2.297 92 L HA 0.622 4.962 4.340 -0.000 0.000 0.277 92 L C 0.803 177.637 176.870 -0.059 0.000 1.040 92 L CA 0.254 55.066 54.840 -0.046 0.000 0.867 92 L CB 1.003 43.043 42.059 -0.033 0.000 1.244 92 L HN 0.735 nan 8.230 nan 0.000 0.433 93 G N 4.128 112.879 108.800 -0.081 0.000 2.322 93 G HA2 0.598 4.558 3.960 -0.000 0.000 0.309 93 G HA3 0.598 4.558 3.960 -0.000 0.000 0.309 93 G C -0.197 174.631 174.900 -0.120 0.000 1.121 93 G CA -0.441 44.592 45.100 -0.112 0.000 0.886 93 G HN 0.427 nan 8.290 nan 0.000 0.447 94 I N 1.865 122.338 120.570 -0.163 0.000 2.371 94 I HA 0.162 4.332 4.170 -0.000 0.000 0.290 94 I C 0.269 176.295 176.117 -0.151 0.000 1.028 94 I CA -0.174 61.023 61.300 -0.172 0.000 1.345 94 I CB 1.331 39.178 38.000 -0.256 0.000 1.407 94 I HN 0.489 nan 8.210 nan 0.000 0.501 95 N N 6.479 125.106 118.700 -0.121 0.000 2.664 95 N HA 0.363 5.103 4.740 -0.000 0.000 0.257 95 N C -0.465 174.974 175.510 -0.117 0.000 1.108 95 N CA -0.493 52.496 53.050 -0.101 0.000 0.822 95 N CB 0.523 38.972 38.487 -0.063 0.000 1.199 95 N HN 0.548 nan 8.380 nan 0.000 0.529 96 R N 2.855 123.239 120.500 -0.193 0.000 2.583 96 R HA 0.270 4.610 4.340 -0.000 0.000 0.282 96 R C 0.583 176.627 176.300 -0.427 0.000 1.288 96 R CA -0.015 55.853 56.100 -0.385 0.000 1.415 96 R CB -0.037 30.010 30.300 -0.421 0.000 1.331 96 R HN 0.518 nan 8.270 nan 0.000 0.719 97 A N 0.725 123.418 122.820 -0.211 0.000 1.917 97 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 97 A C 1.602 179.126 177.584 -0.101 0.000 1.182 97 A CA 1.824 53.792 52.037 -0.115 0.000 0.633 97 A CB -0.676 18.310 19.000 -0.023 0.000 0.819 97 A HN 0.752 nan 8.150 nan 0.000 0.448 98 Y N -1.051 119.242 120.300 -0.011 0.000 2.384 98 Y HA 0.170 4.720 4.550 -0.000 0.000 0.289 98 Y C 1.655 177.552 175.900 -0.006 0.000 1.152 98 Y CA 0.736 58.832 58.100 -0.008 0.000 1.258 98 Y CB -0.902 37.553 38.460 -0.008 0.000 0.979 98 Y HN 0.091 nan 8.280 nan 0.000 0.549 99 G N -0.321 108.207 108.800 -0.454 0.000 3.596 99 G HA2 0.175 4.135 3.960 -0.000 0.000 0.274 99 G HA3 0.175 4.135 3.960 -0.000 0.000 0.274 99 G C 0.249 175.042 174.900 -0.177 0.000 1.007 99 G CA -0.450 44.501 45.100 -0.249 0.000 0.825 99 G HN 0.234 nan 8.290 nan 0.000 0.508 100 K N 0.649 120.950 120.400 -0.165 0.000 3.117 100 K HA -0.200 4.120 4.320 -0.000 0.000 0.269 100 K C 0.365 176.889 176.600 -0.128 0.000 1.098 100 K CA 0.411 56.635 56.287 -0.105 0.000 0.785 100 K CB -1.209 31.263 32.500 -0.047 0.000 1.242 100 K HN 0.330 nan 8.250 nan 0.000 0.491 101 N N -0.923 117.658 118.700 -0.199 0.000 2.693 101 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 101 N C 0.024 175.444 175.510 -0.149 0.000 1.119 101 N CA 1.660 54.591 53.050 -0.198 0.000 0.717 101 N CB -1.252 37.114 38.487 -0.202 0.000 1.071 101 N HN 0.747 nan 8.380 nan 0.000 0.555 102 S N -0.381 115.246 115.700 -0.120 0.000 2.573 102 S HA 0.226 4.696 4.470 -0.000 0.000 0.277 102 S C 0.874 175.454 174.600 -0.033 0.000 1.346 102 S CA -0.585 57.582 58.200 -0.055 0.000 1.034 102 S CB 0.882 64.067 63.200 -0.024 0.000 0.879 102 S HN 0.285 nan 8.310 nan 0.000 0.528 103 L N 3.432 124.660 121.223 0.009 0.000 2.382 103 L HA 0.151 4.491 4.340 -0.000 0.000 0.259 103 L C 1.049 178.007 176.870 0.147 0.000 1.291 103 L CA -0.494 54.372 54.840 0.042 0.000 1.176 103 L CB -1.162 40.907 42.059 0.016 0.000 1.373 103 L HN 0.847 nan 8.230 nan 0.000 0.426 104 S N 0.705 116.471 115.700 0.109 0.000 2.614 104 S HA 0.176 4.646 4.470 -0.000 0.000 0.265 104 S C 1.234 175.949 174.600 0.192 0.000 1.303 104 S CA -0.841 57.439 58.200 0.134 0.000 1.000 104 S CB 1.285 64.530 63.200 0.076 0.000 0.935 104 S HN 0.659 nan 8.310 nan 0.000 0.551 105 K N 1.141 121.627 120.400 0.144 0.000 2.152 105 K HA -0.228 4.092 4.320 -0.000 0.000 0.206 105 K C 1.616 178.289 176.600 0.122 0.000 1.048 105 K CA 1.550 57.943 56.287 0.178 0.000 0.933 105 K CB -0.592 31.890 32.500 -0.029 0.000 0.721 105 K HN 0.631 nan 8.250 nan 0.000 0.447 106 N N 1.339 120.085 118.700 0.075 0.000 2.270 106 N HA -0.127 4.613 4.740 -0.000 0.000 0.181 106 N C 1.841 177.384 175.510 0.055 0.000 1.016 106 N CA 0.653 53.738 53.050 0.059 0.000 0.870 106 N CB 0.000 38.519 38.487 0.052 0.000 0.979 106 N HN 0.237 nan 8.380 nan 0.000 0.431 107 L N 2.154 123.411 121.223 0.056 0.000 2.056 107 L HA -0.011 4.329 4.340 -0.000 0.000 0.207 107 L C 2.335 179.220 176.870 0.025 0.000 1.078 107 L CA 1.160 56.016 54.840 0.027 0.000 0.749 107 L CB -0.657 41.404 42.059 0.004 0.000 0.901 107 L HN 0.305 nan 8.230 nan 0.000 0.433 108 I N -3.209 117.392 120.570 0.052 0.000 2.315 108 I HA -0.222 3.947 4.170 -0.000 0.000 0.248 108 I C 2.257 178.394 176.117 0.033 0.000 1.117 108 I CA 1.322 62.642 61.300 0.034 0.000 1.404 108 I CB -0.709 37.316 38.000 0.042 0.000 1.071 108 I HN 0.120 nan 8.210 nan 0.000 0.419 109 K N 0.957 121.387 120.400 0.051 0.000 2.063 109 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 109 K C 2.201 178.817 176.600 0.026 0.000 1.048 109 K CA 2.012 58.323 56.287 0.040 0.000 0.928 109 K CB -0.259 32.269 32.500 0.046 0.000 0.713 109 K HN 0.396 nan 8.250 nan 0.000 0.442 110 M N 0.250 119.864 119.600 0.023 0.000 2.099 110 M HA -0.158 4.322 4.480 -0.000 0.000 0.262 110 M C 2.240 178.545 176.300 0.008 0.000 1.067 110 M CA 1.116 56.425 55.300 0.015 0.000 1.124 110 M CB -0.292 32.315 32.600 0.012 0.000 1.353 110 M HN 0.090 nan 8.290 nan 0.000 0.410 111 L N -0.104 121.120 121.223 0.002 0.000 2.012 111 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 111 L C 2.682 179.553 176.870 0.001 0.000 1.073 111 L CA 2.004 56.840 54.840 -0.007 0.000 0.748 111 L CB -0.865 41.184 42.059 -0.016 0.000 0.891 111 L HN 0.251 nan 8.230 nan 0.000 0.431 112 S N -0.919 114.785 115.700 0.005 0.000 2.370 112 S HA -0.291 4.179 4.470 -0.000 0.000 0.226 112 S C 2.215 176.823 174.600 0.012 0.000 1.033 112 S CA 1.856 60.061 58.200 0.008 0.000 1.011 112 S CB -0.360 62.847 63.200 0.011 0.000 0.852 112 S HN 0.516 nan 8.310 nan 0.000 0.457 113 K N 0.543 120.952 120.400 0.015 0.000 2.002 113 K HA -0.072 4.248 4.320 -0.000 0.000 0.209 113 K C 2.221 178.833 176.600 0.020 0.000 1.048 113 K CA 1.364 57.661 56.287 0.018 0.000 0.930 113 K CB -0.617 31.894 32.500 0.019 0.000 0.714 113 K HN 0.387 nan 8.250 nan 0.000 0.438 114 A N 0.697 123.527 122.820 0.017 0.000 1.933 114 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 114 A C 2.243 179.839 177.584 0.020 0.000 1.175 114 A CA 1.676 53.724 52.037 0.020 0.000 0.628 114 A CB -0.569 18.436 19.000 0.008 0.000 0.814 114 A HN 0.209 nan 8.150 nan 0.000 0.444 115 V N 0.380 120.302 119.914 0.014 0.000 2.358 115 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 115 V C 2.101 178.206 176.094 0.018 0.000 1.047 115 V CA 2.319 64.628 62.300 0.014 0.000 1.035 115 V CB -0.884 30.944 31.823 0.010 0.000 0.658 115 V HN 0.511 nan 8.190 nan 0.000 0.452 116 D N 0.586 120.996 120.400 0.017 0.000 2.144 116 D HA -0.119 4.521 4.640 -0.000 0.000 0.199 116 D C 2.171 178.485 176.300 0.023 0.000 0.984 116 D CA 1.536 55.547 54.000 0.018 0.000 0.834 116 D CB -0.307 40.502 40.800 0.016 0.000 0.955 116 D HN 0.435 nan 8.370 nan 0.000 0.465 117 A N 0.237 123.075 122.820 0.029 0.000 1.898 117 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 117 A C 2.189 179.802 177.584 0.048 0.000 1.181 117 A CA 0.826 52.886 52.037 0.039 0.000 0.620 117 A CB -0.757 18.272 19.000 0.048 0.000 0.819 117 A HN 0.209 nan 8.150 nan 0.000 0.442 118 L N -0.674 120.578 121.223 0.048 0.000 2.191 118 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 118 L C 2.223 179.118 176.870 0.041 0.000 1.103 118 L CA 1.283 56.155 54.840 0.053 0.000 0.769 118 L CB -0.351 41.731 42.059 0.038 0.000 0.908 118 L HN 0.348 nan 8.230 nan 0.000 0.438 119 K N -0.768 119.650 120.400 0.030 0.000 2.504 119 K HA -0.017 4.303 4.320 -0.000 0.000 0.195 119 K C 1.873 178.486 176.600 0.023 0.000 1.036 119 K CA 0.640 56.941 56.287 0.023 0.000 0.984 119 K CB 0.135 32.645 32.500 0.017 0.000 0.788 119 K HN 0.180 nan 8.250 nan 0.000 0.488 120 S N 0.234 115.951 115.700 0.027 0.000 2.497 120 S HA -0.022 4.448 4.470 -0.000 0.000 0.221 120 S C 0.353 174.970 174.600 0.028 0.000 1.037 120 S CA -0.254 57.960 58.200 0.024 0.000 0.920 120 S CB 0.237 63.450 63.200 0.022 0.000 0.800 120 S HN 0.298 nan 8.310 nan 0.000 0.505 121 D N 2.557 122.983 120.400 0.042 0.000 2.493 121 D HA -0.042 4.598 4.640 -0.000 0.000 0.240 121 D C 0.812 177.137 176.300 0.042 0.000 1.142 121 D CA 0.386 54.417 54.000 0.052 0.000 0.872 121 D CB 0.699 41.553 40.800 0.090 0.000 1.173 121 D HN 0.137 nan 8.370 nan 0.000 0.467 122 K N 3.663 124.083 120.400 0.034 0.000 2.353 122 K HA 0.030 4.350 4.320 -0.000 0.000 0.195 122 K C 0.818 177.440 176.600 0.036 0.000 1.031 122 K CA 0.348 56.652 56.287 0.029 0.000 1.079 122 K CB 0.250 32.762 32.500 0.019 0.000 0.857 122 K HN 0.309 nan 8.250 nan 0.000 0.535 123 K N 0.849 121.277 120.400 0.047 0.000 2.308 123 K HA 0.157 4.477 4.320 -0.000 0.000 0.197 123 K C 0.261 176.905 176.600 0.073 0.000 1.049 123 K CA -0.026 56.294 56.287 0.055 0.000 0.991 123 K CB 0.443 32.974 32.500 0.052 0.000 0.836 123 K HN -0.140 nan 8.250 nan 0.000 0.500 124 V N 2.555 122.520 119.914 0.085 0.000 2.617 124 V HA -0.051 4.069 4.120 -0.000 0.000 0.304 124 V C 1.128 177.263 176.094 0.069 0.000 1.040 124 V CA 0.767 63.118 62.300 0.085 0.000 1.149 124 V CB 0.710 32.581 31.823 0.080 0.000 0.914 124 V HN 0.304 nan 8.190 nan 0.000 0.487 125 R N 1.607 122.153 120.500 0.076 0.000 2.453 125 R HA 0.267 4.607 4.340 -0.000 0.000 0.233 125 R C -0.167 176.195 176.300 0.104 0.000 0.895 125 R CA 0.129 56.277 56.100 0.080 0.000 1.028 125 R CB 1.098 31.451 30.300 0.089 0.000 1.255 125 R HN 0.736 nan 8.270 nan 0.000 0.571 126 T N 0.678 115.294 114.554 0.104 0.000 3.159 126 T HA 0.413 4.763 4.350 -0.000 0.000 0.343 126 T C -1.282 173.470 174.700 0.086 0.000 1.364 126 T CA -0.508 61.670 62.100 0.131 0.000 1.102 126 T CB 2.113 71.097 68.868 0.192 0.000 1.263 126 T HN -0.038 nan 8.240 nan 0.000 0.477 127 I N 3.551 124.172 120.570 0.084 0.000 2.406 127 I HA 0.539 4.709 4.170 -0.000 0.000 0.290 127 I C -0.562 175.599 176.117 0.073 0.000 0.999 127 I CA -0.867 60.468 61.300 0.057 0.000 1.124 127 I CB 1.652 39.678 38.000 0.043 0.000 1.289 127 I HN 0.456 nan 8.210 nan 0.000 0.441 128 I N 6.825 127.439 120.570 0.072 0.000 2.404 128 I HA 0.447 4.617 4.170 -0.000 0.000 0.293 128 I C -0.402 175.781 176.117 0.111 0.000 0.992 128 I CA -0.586 60.777 61.300 0.104 0.000 1.149 128 I CB 1.935 40.015 38.000 0.134 0.000 1.315 128 I HN 0.369 nan 8.210 nan 0.000 0.446 129 I N 6.691 127.345 120.570 0.140 0.000 2.362 129 I HA 0.453 4.623 4.170 -0.000 0.000 0.289 129 I C -0.254 175.999 176.117 0.226 0.000 0.994 129 I CA -0.538 60.845 61.300 0.137 0.000 1.158 129 I CB 1.362 39.451 38.000 0.148 0.000 1.315 129 I HN 0.648 nan 8.210 nan 0.000 0.451 130 R N 3.706 124.275 120.500 0.115 0.000 2.781 130 R HA 0.647 4.987 4.340 -0.000 0.000 0.268 130 R C -1.198 175.055 176.300 -0.077 0.000 1.047 130 R CA -0.862 55.325 56.100 0.144 0.000 0.925 130 R CB 0.991 31.380 30.300 0.148 0.000 1.246 130 R HN 0.372 nan 8.270 nan 0.000 0.456 131 S N -0.823 114.845 115.700 -0.054 0.000 2.509 131 S HA 0.319 4.789 4.470 -0.000 0.000 0.297 131 S C -0.337 174.195 174.600 -0.113 0.000 1.118 131 S CA -0.704 57.417 58.200 -0.132 0.000 1.074 131 S CB 1.048 64.184 63.200 -0.107 0.000 1.038 131 S HN 0.591 nan 8.310 nan 0.000 0.498 132 E N 2.407 122.533 120.200 -0.124 0.000 2.444 132 E HA 0.157 4.507 4.350 -0.000 0.000 0.191 132 E C -0.548 176.005 176.600 -0.078 0.000 1.041 132 E CA 0.138 56.469 56.400 -0.115 0.000 0.883 132 E CB 0.566 30.202 29.700 -0.107 0.000 1.024 132 E HN 0.360 nan 8.360 nan 0.000 0.470 133 V N 2.818 122.693 119.914 -0.066 0.000 2.407 133 V HA 0.241 4.361 4.120 -0.000 0.000 0.291 133 V C -2.400 173.683 176.094 -0.019 0.000 1.018 133 V CA -2.251 60.023 62.300 -0.043 0.000 0.842 133 V CB 1.587 33.377 31.823 -0.054 0.000 0.996 133 V HN -0.061 nan 8.190 nan 0.000 0.426 134 P HA 0.223 nan 4.420 nan 0.000 0.264 134 P C 1.053 178.361 177.300 0.014 0.000 1.193 134 P CA 1.364 64.468 63.100 0.007 0.000 0.763 134 P CB 0.652 32.355 31.700 0.006 0.000 0.810 135 G N 2.366 111.183 108.800 0.028 0.000 2.179 135 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.260 135 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.260 135 G C 0.029 174.954 174.900 0.041 0.000 0.977 135 G CA -0.337 44.782 45.100 0.031 0.000 0.641 135 G HN 0.487 nan 8.290 nan 0.000 0.533 136 I N -0.422 120.175 120.570 0.044 0.000 2.534 136 I HA 0.507 4.677 4.170 -0.000 0.000 0.288 136 I C 0.548 176.720 176.117 0.090 0.000 1.077 136 I CA -0.996 60.336 61.300 0.052 0.000 1.051 136 I CB 1.402 39.403 38.000 0.001 0.000 1.234 136 I HN -0.009 nan 8.210 nan 0.000 0.425 137 F N 5.335 125.273 119.950 -0.020 0.000 2.298 137 F HA 0.337 4.864 4.527 -0.000 0.000 0.282 137 F C 0.603 176.387 175.800 -0.027 0.000 1.045 137 F CA 0.255 58.244 58.000 -0.019 0.000 1.280 137 F CB 0.623 39.618 39.000 -0.008 0.000 1.114 137 F HN 0.469 nan 8.300 nan 0.000 0.546 138 C N 0.890 120.222 119.300 0.053 0.000 3.097 138 C HA 0.602 5.062 4.460 -0.000 0.000 0.422 138 C C 0.718 175.740 174.990 0.053 0.000 0.999 138 C CA -0.470 58.517 59.018 -0.051 0.000 1.235 138 C CB -0.026 27.629 27.740 -0.143 0.000 1.615 138 C HN 0.653 nan 8.230 nan 0.000 0.553 139 A N 3.798 126.624 122.820 0.010 0.000 2.235 139 A HA 0.528 4.848 4.320 -0.000 0.000 0.208 139 A C 1.722 179.322 177.584 0.027 0.000 1.172 139 A CA 1.813 53.865 52.037 0.025 0.000 0.786 139 A CB -0.823 18.181 19.000 0.007 0.000 0.804 139 A HN 2.797 nan 8.150 nan 0.000 0.479 140 G N -0.832 107.982 108.800 0.024 0.000 2.554 140 G HA2 0.185 4.145 3.960 -0.000 0.000 0.253 140 G HA3 0.185 4.145 3.960 -0.000 0.000 0.253 140 G C 0.494 175.410 174.900 0.027 0.000 1.172 140 G CA -0.053 45.063 45.100 0.026 0.000 0.950 140 G HN 1.691 nan 8.290 nan 0.000 0.557 141 A N 0.371 123.216 122.820 0.042 0.000 2.371 141 A HA 0.539 4.859 4.320 -0.000 0.000 0.257 141 A C 0.160 177.789 177.584 0.075 0.000 1.089 141 A CA 0.946 53.029 52.037 0.077 0.000 0.794 141 A CB 0.720 19.773 19.000 0.089 0.000 1.029 141 A HN 1.035 nan 8.150 nan 0.000 0.488 142 D N 2.466 122.927 120.400 0.101 0.000 2.422 142 D HA 0.188 4.828 4.640 -0.000 0.000 0.227 142 D C 0.874 177.210 176.300 0.061 0.000 1.190 142 D CA -0.072 53.969 54.000 0.068 0.000 0.905 142 D CB 0.076 40.916 40.800 0.067 0.000 1.034 142 D HN 0.447 nan 8.370 nan 0.000 0.507 143 L N 3.180 124.432 121.223 0.048 0.000 2.261 143 L HA -0.143 4.197 4.340 -0.000 0.000 0.216 143 L C 2.321 179.208 176.870 0.028 0.000 1.114 143 L CA 0.925 55.789 54.840 0.040 0.000 0.777 143 L CB -0.067 42.012 42.059 0.034 0.000 0.910 143 L HN 0.385 nan 8.230 nan 0.000 0.440 144 K N 0.196 120.612 120.400 0.026 0.000 2.116 144 K HA -0.200 4.120 4.320 -0.000 0.000 0.203 144 K C 1.987 178.588 176.600 0.001 0.000 1.052 144 K CA 1.171 57.468 56.287 0.017 0.000 0.952 144 K CB 0.138 32.654 32.500 0.026 0.000 0.729 144 K HN 0.228 nan 8.250 nan 0.000 0.446 145 E N -0.135 120.062 120.200 -0.005 0.000 2.299 145 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 145 E C 1.876 178.434 176.600 -0.070 0.000 0.998 145 E CA 0.357 56.727 56.400 -0.049 0.000 0.851 145 E CB 0.250 29.910 29.700 -0.067 0.000 0.795 145 E HN 0.042 nan 8.360 nan 0.000 0.492 146 R N 0.261 120.751 120.500 -0.018 0.000 2.127 146 R HA 0.137 4.477 4.340 -0.000 0.000 0.217 146 R C 1.842 178.144 176.300 0.003 0.000 1.074 146 R CA 1.274 57.377 56.100 0.005 0.000 0.991 146 R CB -0.439 29.899 30.300 0.064 0.000 0.895 146 R HN 0.132 nan 8.270 nan 0.000 0.450 147 A N 0.664 123.486 122.820 0.004 0.000 2.067 147 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 147 A C 1.354 178.934 177.584 -0.007 0.000 1.158 147 A CA 1.276 53.316 52.037 0.004 0.000 0.661 147 A CB -0.228 18.776 19.000 0.006 0.000 0.801 147 A HN 0.314 nan 8.150 nan 0.000 0.452 148 K N -1.257 119.131 120.400 -0.020 0.000 2.410 148 K HA 0.310 4.630 4.320 -0.000 0.000 0.200 148 K C -0.047 176.529 176.600 -0.039 0.000 1.023 148 K CA -0.175 56.095 56.287 -0.028 0.000 1.149 148 K CB 0.175 32.654 32.500 -0.034 0.000 0.859 148 K HN 0.452 nan 8.250 nan 0.000 0.514 149 M N 1.504 121.082 119.600 -0.037 0.000 2.209 149 M HA 0.095 4.575 4.480 -0.000 0.000 0.355 149 M C 0.005 176.296 176.300 -0.014 0.000 1.171 149 M CA -0.172 55.103 55.300 -0.042 0.000 1.069 149 M CB 1.472 34.044 32.600 -0.047 0.000 1.622 149 M HN -0.074 nan 8.290 nan 0.000 0.459 150 S N 1.645 117.337 115.700 -0.014 0.000 2.576 150 S HA 0.089 4.559 4.470 -0.000 0.000 0.276 150 S C 1.280 175.887 174.600 0.012 0.000 1.339 150 S CA 0.035 58.234 58.200 -0.001 0.000 1.039 150 S CB 0.815 64.013 63.200 -0.003 0.000 0.902 150 S HN 0.872 nan 8.310 nan 0.000 0.516 151 S N 3.213 118.922 115.700 0.015 0.000 2.387 151 S HA -0.172 4.298 4.470 -0.000 0.000 0.230 151 S C 1.898 176.514 174.600 0.027 0.000 1.035 151 S CA 1.605 59.818 58.200 0.022 0.000 1.014 151 S CB -1.151 62.059 63.200 0.018 0.000 0.836 151 S HN 1.021 nan 8.310 nan 0.000 0.466 152 S N 1.500 117.213 115.700 0.022 0.000 2.489 152 S HA 0.058 4.528 4.470 -0.000 0.000 0.228 152 S C 1.535 176.156 174.600 0.034 0.000 0.995 152 S CA 0.497 58.712 58.200 0.025 0.000 0.934 152 S CB -0.382 62.829 63.200 0.018 0.000 0.771 152 S HN 0.740 nan 8.310 nan 0.000 0.522 153 E N 1.031 121.251 120.200 0.034 0.000 2.216 153 E HA 0.059 4.409 4.350 -0.000 0.000 0.192 153 E C 1.925 178.583 176.600 0.098 0.000 0.973 153 E CA 0.550 56.977 56.400 0.046 0.000 0.851 153 E CB -0.257 29.446 29.700 0.005 0.000 0.804 153 E HN 0.349 nan 8.360 nan 0.000 0.477 154 V N 1.745 121.714 119.914 0.092 0.000 2.231 154 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 154 V C 2.451 178.629 176.094 0.140 0.000 1.054 154 V CA 2.279 64.662 62.300 0.138 0.000 1.015 154 V CB -1.300 30.578 31.823 0.092 0.000 0.638 154 V HN 0.409 nan 8.190 nan 0.000 0.444 155 G N 0.657 109.508 108.800 0.085 0.000 2.586 155 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 155 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 155 G C -0.137 174.802 174.900 0.065 0.000 1.216 155 G CA 1.468 46.604 45.100 0.060 0.000 0.786 155 G HN 0.526 nan 8.290 nan 0.000 0.583 156 P HA -0.127 nan 4.420 nan 0.000 0.216 156 P C 1.599 178.970 177.300 0.119 0.000 1.150 156 P CA 0.872 64.021 63.100 0.081 0.000 0.843 156 P CB -0.114 31.636 31.700 0.082 0.000 0.787 157 F N 0.197 120.151 119.950 0.006 0.000 2.084 157 F HA -0.157 4.370 4.527 0.000 0.000 0.296 157 F C 2.002 177.806 175.800 0.006 0.000 1.111 157 F CA 1.236 59.240 58.000 0.006 0.000 1.224 157 F CB -1.041 37.963 39.000 0.007 0.000 0.991 157 F HN -0.311 nan 8.300 nan 0.000 0.471 158 V N -0.293 119.531 119.914 -0.150 0.000 2.332 158 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 158 V C 2.515 178.492 176.094 -0.196 0.000 1.055 158 V CA 2.148 64.302 62.300 -0.244 0.000 1.038 158 V CB -1.083 30.698 31.823 -0.070 0.000 0.651 158 V HN 0.372 nan 8.190 nan 0.000 0.450 159 S N -0.910 114.731 115.700 -0.099 0.000 2.399 159 S HA -0.223 4.247 4.470 -0.000 0.000 0.231 159 S C 2.006 176.553 174.600 -0.088 0.000 1.022 159 S CA 1.587 59.746 58.200 -0.068 0.000 0.983 159 S CB -0.255 62.931 63.200 -0.023 0.000 0.803 159 S HN 0.595 nan 8.310 nan 0.000 0.480 160 K N 1.007 121.339 120.400 -0.113 0.000 2.097 160 K HA 0.023 4.343 4.320 -0.000 0.000 0.205 160 K C 1.903 178.409 176.600 -0.157 0.000 1.050 160 K CA 1.022 57.250 56.287 -0.098 0.000 0.938 160 K CB -0.179 32.296 32.500 -0.042 0.000 0.718 160 K HN 0.308 nan 8.250 nan 0.000 0.442 161 I N 0.442 120.838 120.570 -0.290 0.000 2.202 161 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 161 I C 2.683 178.716 176.117 -0.140 0.000 1.091 161 I CA 1.080 62.229 61.300 -0.253 0.000 1.368 161 I CB -0.324 37.465 38.000 -0.352 0.000 1.058 161 I HN 0.222 nan 8.210 nan 0.000 0.410 162 R N 1.307 121.732 120.500 -0.125 0.000 2.103 162 R HA -0.218 4.122 4.340 -0.000 0.000 0.242 162 R C 2.332 178.600 176.300 -0.053 0.000 1.142 162 R CA 1.812 57.867 56.100 -0.075 0.000 0.960 162 R CB -0.242 30.020 30.300 -0.062 0.000 0.858 162 R HN 0.382 nan 8.270 nan 0.000 0.439 163 A N 0.030 122.818 122.820 -0.054 0.000 1.898 163 A HA -0.073 4.246 4.320 -0.000 0.000 0.216 163 A C 2.228 179.795 177.584 -0.029 0.000 1.181 163 A CA 1.455 53.472 52.037 -0.034 0.000 0.620 163 A CB -0.376 18.608 19.000 -0.027 0.000 0.819 163 A HN 0.232 nan 8.150 nan 0.000 0.442 164 V N 0.115 120.006 119.914 -0.038 0.000 2.515 164 V HA -0.209 3.911 4.120 -0.000 0.000 0.250 164 V C 2.336 178.417 176.094 -0.021 0.000 1.058 164 V CA 1.729 64.013 62.300 -0.026 0.000 1.064 164 V CB -0.621 31.183 31.823 -0.031 0.000 0.675 164 V HN 0.554 nan 8.190 nan 0.000 0.461 165 I N 0.587 121.140 120.570 -0.028 0.000 2.394 165 I HA -0.199 3.971 4.170 -0.000 0.000 0.251 165 I C 2.379 178.492 176.117 -0.008 0.000 1.136 165 I CA 1.532 62.824 61.300 -0.015 0.000 1.425 165 I CB -0.382 37.607 38.000 -0.019 0.000 1.079 165 I HN 0.370 nan 8.210 nan 0.000 0.425 166 N N 0.992 119.684 118.700 -0.014 0.000 2.188 166 N HA -0.198 4.542 4.740 -0.000 0.000 0.184 166 N C 1.456 176.964 175.510 -0.004 0.000 1.018 166 N CA 1.391 54.436 53.050 -0.009 0.000 0.858 166 N CB -0.039 38.440 38.487 -0.013 0.000 0.989 166 N HN 0.193 nan 8.380 nan 0.000 0.426 167 D N 0.044 120.442 120.400 -0.004 0.000 2.178 167 D HA -0.078 4.562 4.640 -0.000 0.000 0.202 167 D C 1.911 178.214 176.300 0.005 0.000 0.974 167 D CA 0.611 54.612 54.000 0.000 0.000 0.841 167 D CB -0.067 40.734 40.800 0.000 0.000 0.953 167 D HN 0.418 nan 8.370 nan 0.000 0.478 168 I N 1.245 121.819 120.570 0.007 0.000 2.286 168 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 168 I C 2.436 178.563 176.117 0.016 0.000 1.115 168 I CA 0.863 62.172 61.300 0.015 0.000 1.392 168 I CB -0.128 37.884 38.000 0.020 0.000 1.065 168 I HN -0.082 nan 8.210 nan 0.000 0.418 169 A N 0.490 123.317 122.820 0.011 0.000 2.015 169 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 169 A C 1.737 179.325 177.584 0.006 0.000 1.163 169 A CA 1.398 53.441 52.037 0.009 0.000 0.646 169 A CB -0.428 18.574 19.000 0.003 0.000 0.806 169 A HN 0.422 nan 8.150 nan 0.000 0.448 170 N N 0.016 118.718 118.700 0.005 0.000 2.314 170 N HA 0.161 4.901 4.740 -0.000 0.000 0.200 170 N C -0.259 175.254 175.510 0.005 0.000 1.135 170 N CA 0.018 53.069 53.050 0.003 0.000 0.835 170 N CB 0.008 38.496 38.487 0.001 0.000 0.989 170 N HN 0.432 nan 8.380 nan 0.000 0.478 171 L N 1.893 123.122 121.223 0.010 0.000 2.513 171 L HA 0.045 4.385 4.340 -0.000 0.000 0.272 171 L C -0.960 175.916 176.870 0.010 0.000 1.187 171 L CA -0.986 53.862 54.840 0.014 0.000 0.895 171 L CB 0.453 42.525 42.059 0.021 0.000 1.147 171 L HN -0.176 nan 8.230 nan 0.000 0.483 172 P HA -0.131 nan 4.420 nan 0.000 0.219 172 P C 0.065 177.365 177.300 -0.001 0.000 1.146 172 P CA 0.802 63.903 63.100 0.002 0.000 0.808 172 P CB 0.057 31.759 31.700 0.004 0.000 0.779 173 V N -6.492 113.429 119.914 0.011 0.000 2.850 173 V HA 0.597 4.717 4.120 -0.000 0.000 0.315 173 V C -2.753 173.355 176.094 0.024 0.000 1.064 173 V CA -3.351 58.959 62.300 0.016 0.000 0.979 173 V CB 0.796 32.642 31.823 0.037 0.000 1.039 173 V HN -0.294 nan 8.190 nan 0.000 0.452 174 P HA 0.196 nan 4.420 nan 0.000 0.262 174 P C -0.218 177.153 177.300 0.118 0.000 1.182 174 P CA 0.613 63.744 63.100 0.052 0.000 0.761 174 P CB 0.173 31.898 31.700 0.041 0.000 0.795 175 T N 1.279 115.897 114.554 0.107 0.000 2.885 175 T HA 0.793 5.143 4.350 -0.000 0.000 0.285 175 T C -0.303 174.472 174.700 0.124 0.000 1.019 175 T CA -0.793 61.370 62.100 0.105 0.000 1.010 175 T CB 0.962 69.874 68.868 0.073 0.000 1.022 175 T HN 0.128 nan 8.240 nan 0.000 0.466 176 I N 1.347 121.987 120.570 0.115 0.000 2.533 176 I HA 0.602 4.772 4.170 -0.000 0.000 0.290 176 I C -0.200 175.977 176.117 0.101 0.000 1.056 176 I CA -1.417 59.945 61.300 0.103 0.000 1.057 176 I CB 2.101 40.150 38.000 0.081 0.000 1.240 176 I HN 0.918 nan 8.210 nan 0.000 0.423 177 A N 4.678 127.544 122.820 0.076 0.000 2.276 177 A HA 0.829 5.149 4.320 -0.000 0.000 0.316 177 A C -0.096 177.505 177.584 0.027 0.000 1.229 177 A CA -0.482 51.603 52.037 0.080 0.000 0.851 177 A CB 0.903 19.900 19.000 -0.004 0.000 1.165 177 A HN 0.806 nan 8.150 nan 0.000 0.513 178 A N 3.691 126.584 122.820 0.122 0.000 2.322 178 A HA 0.605 4.925 4.320 -0.000 0.000 0.327 178 A C -0.349 177.268 177.584 0.054 0.000 1.394 178 A CA -0.306 51.793 52.037 0.103 0.000 0.921 178 A CB -0.392 18.742 19.000 0.223 0.000 1.153 178 A HN 0.727 nan 8.150 nan 0.000 0.523 179 I N 2.453 122.936 120.570 -0.146 0.000 2.287 179 I HA 0.192 4.362 4.170 -0.000 0.000 0.290 179 I C -0.149 175.950 176.117 -0.031 0.000 1.069 179 I CA -0.123 61.034 61.300 -0.239 0.000 1.237 179 I CB 1.067 38.791 38.000 -0.460 0.000 1.418 179 I HN 0.526 nan 8.210 nan 0.000 0.481 180 D N 5.057 125.506 120.400 0.083 0.000 2.402 180 D HA 0.287 4.927 4.640 -0.000 0.000 0.216 180 D C 0.638 176.982 176.300 0.073 0.000 1.128 180 D CA 0.271 54.316 54.000 0.074 0.000 0.833 180 D CB 1.284 42.140 40.800 0.094 0.000 0.971 180 D HN 0.741 nan 8.370 nan 0.000 0.503 181 G N 0.046 108.899 108.800 0.089 0.000 2.561 181 G HA2 0.285 4.245 3.960 -0.000 0.000 0.310 181 G HA3 0.285 4.245 3.960 -0.000 0.000 0.310 181 G C -1.453 173.503 174.900 0.093 0.000 1.292 181 G CA -0.838 44.313 45.100 0.084 0.000 0.811 181 G HN 0.072 nan 8.290 nan 0.000 0.482 182 L N 1.134 122.409 121.223 0.087 0.000 2.628 182 L HA 0.478 4.818 4.340 -0.000 0.000 0.274 182 L C 0.622 177.579 176.870 0.145 0.000 1.209 182 L CA 0.717 55.606 54.840 0.082 0.000 0.930 182 L CB 0.313 42.407 42.059 0.059 0.000 1.183 182 L HN 1.044 nan 8.230 nan 0.000 0.492 183 A N 7.470 130.352 122.820 0.102 0.000 2.586 183 A HA 0.603 4.923 4.320 -0.000 0.000 0.320 183 A C -0.898 176.734 177.584 0.081 0.000 1.281 183 A CA -0.513 51.611 52.037 0.145 0.000 0.775 183 A CB 0.104 19.099 19.000 -0.009 0.000 1.122 183 A HN 0.660 nan 8.150 nan 0.000 0.470 184 L N 2.007 123.283 121.223 0.087 0.000 2.346 184 L HA 0.658 4.998 4.340 -0.000 0.000 0.274 184 L C 1.372 178.271 176.870 0.049 0.000 1.007 184 L CA 0.090 54.961 54.840 0.052 0.000 0.818 184 L CB 1.817 43.901 42.059 0.041 0.000 1.284 184 L HN 1.023 nan 8.230 nan 0.000 0.424 185 G N 2.411 111.231 108.800 0.033 0.000 2.665 185 G HA2 -0.389 3.570 3.960 -0.000 0.000 0.326 185 G HA3 -0.389 3.570 3.960 -0.000 0.000 0.326 185 G C 0.981 175.898 174.900 0.029 0.000 1.231 185 G CA 0.586 45.701 45.100 0.025 0.000 0.992 185 G HN 0.958 nan 8.290 nan 0.000 0.549 186 G N 0.497 109.310 108.800 0.022 0.000 2.485 186 G HA2 0.128 4.088 3.960 -0.000 0.000 0.221 186 G HA3 0.128 4.088 3.960 -0.000 0.000 0.221 186 G C 1.839 176.769 174.900 0.051 0.000 1.115 186 G CA 2.077 47.186 45.100 0.015 0.000 0.751 186 G HN 1.709 nan 8.290 nan 0.000 0.567 187 G N 0.676 109.527 108.800 0.084 0.000 2.404 187 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.215 187 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.215 187 G C 1.692 176.736 174.900 0.240 0.000 1.174 187 G CA 0.969 46.183 45.100 0.191 0.000 0.780 187 G HN 0.410 nan 8.290 nan 0.000 0.537 188 L N 0.749 122.043 121.223 0.118 0.000 2.141 188 L HA 0.114 4.454 4.340 -0.000 0.000 0.209 188 L C 2.565 179.458 176.870 0.038 0.000 1.094 188 L CA 1.767 56.633 54.840 0.045 0.000 0.763 188 L CB -0.539 41.525 42.059 0.007 0.000 0.908 188 L HN 0.370 nan 8.230 nan 0.000 0.437 189 E N -0.496 119.729 120.200 0.041 0.000 2.106 189 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 189 E C 2.236 178.860 176.600 0.040 0.000 0.984 189 E CA 1.315 57.728 56.400 0.023 0.000 0.806 189 E CB -0.300 29.404 29.700 0.007 0.000 0.750 189 E HN 0.557 nan 8.360 nan 0.000 0.458 190 L N 0.656 121.926 121.223 0.078 0.000 2.093 190 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 190 L C 2.349 179.295 176.870 0.128 0.000 1.085 190 L CA 1.184 56.082 54.840 0.097 0.000 0.755 190 L CB -0.169 41.960 42.059 0.117 0.000 0.904 190 L HN 0.093 nan 8.230 nan 0.000 0.435 191 A N -0.108 122.801 122.820 0.148 0.000 1.930 191 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 191 A C 2.133 179.725 177.584 0.015 0.000 1.175 191 A CA 1.346 53.419 52.037 0.061 0.000 0.627 191 A CB -0.725 18.206 19.000 -0.115 0.000 0.815 191 A HN 0.495 nan 8.150 nan 0.000 0.443 192 L N -0.823 120.405 121.223 0.008 0.000 2.265 192 L HA -0.150 4.190 4.340 -0.000 0.000 0.215 192 L C 2.758 179.632 176.870 0.006 0.000 1.117 192 L CA 0.760 55.598 54.840 -0.004 0.000 0.782 192 L CB -0.295 41.757 42.059 -0.011 0.000 0.914 192 L HN 0.444 nan 8.230 nan 0.000 0.441 193 A N -1.491 121.341 122.820 0.020 0.000 2.167 193 A HA -0.003 4.317 4.320 -0.000 0.000 0.214 193 A C 1.018 178.617 177.584 0.026 0.000 1.151 193 A CA 0.003 52.052 52.037 0.019 0.000 0.735 193 A CB -0.572 18.441 19.000 0.021 0.000 0.802 193 A HN 0.413 nan 8.150 nan 0.000 0.467 194 C N 0.719 120.040 119.300 0.036 0.000 2.466 194 C HA 0.263 4.723 4.460 -0.000 0.000 0.379 194 C C 1.283 176.294 174.990 0.034 0.000 1.251 194 C CA -0.726 58.319 59.018 0.045 0.000 2.263 194 C CB 0.609 28.387 27.740 0.063 0.000 2.511 194 C HN 0.597 nan 8.230 nan 0.000 0.573 195 D N 1.006 121.431 120.400 0.042 0.000 2.117 195 D HA -0.039 4.601 4.640 -0.000 0.000 0.197 195 D C 0.356 176.681 176.300 0.042 0.000 0.987 195 D CA 1.615 55.636 54.000 0.034 0.000 0.829 195 D CB 0.187 41.007 40.800 0.034 0.000 0.961 195 D HN 0.536 nan 8.370 nan 0.000 0.460 196 I N 0.035 120.647 120.570 0.071 0.000 2.545 196 I HA 0.329 4.499 4.170 -0.000 0.000 0.292 196 I C -0.195 175.951 176.117 0.049 0.000 1.040 196 I CA -0.735 60.610 61.300 0.074 0.000 1.068 196 I CB 2.385 40.473 38.000 0.146 0.000 1.251 196 I HN -0.401 nan 8.210 nan 0.000 0.424 197 R N 4.376 124.886 120.500 0.016 0.000 2.534 197 R HA 0.736 5.076 4.340 -0.000 0.000 0.301 197 R C -1.175 175.124 176.300 -0.002 0.000 0.961 197 R CA -0.758 55.331 56.100 -0.019 0.000 0.871 197 R CB 2.530 32.792 30.300 -0.063 0.000 1.170 197 R HN 0.513 nan 8.270 nan 0.000 0.446 198 V N -0.714 119.198 119.914 -0.004 0.000 2.735 198 V HA 1.017 5.137 4.120 -0.000 0.000 0.310 198 V C -0.731 175.348 176.094 -0.025 0.000 1.061 198 V CA -0.757 61.561 62.300 0.029 0.000 0.913 198 V CB 1.823 33.679 31.823 0.055 0.000 1.005 198 V HN 0.887 nan 8.190 nan 0.000 0.428 199 A N 2.829 125.639 122.820 -0.016 0.000 2.587 199 A HA 1.022 5.342 4.320 -0.000 0.000 0.293 199 A C -0.110 177.468 177.584 -0.010 0.000 1.087 199 A CA -0.433 51.582 52.037 -0.037 0.000 0.692 199 A CB 1.528 20.485 19.000 -0.072 0.000 1.291 199 A HN 2.372 nan 8.150 nan 0.000 0.407 200 A N 0.257 123.072 122.820 -0.007 0.000 2.322 200 A HA 0.561 4.880 4.320 -0.000 0.000 0.269 200 A C 1.203 178.786 177.584 -0.002 0.000 1.094 200 A CA 0.385 52.425 52.037 0.004 0.000 0.807 200 A CB 0.035 19.044 19.000 0.013 0.000 1.047 200 A HN 1.209 nan 8.150 nan 0.000 0.487 201 S N 0.422 116.123 115.700 0.002 0.000 2.400 201 S HA -0.149 4.321 4.470 -0.000 0.000 0.232 201 S C 1.944 176.543 174.600 -0.001 0.000 1.025 201 S CA 1.876 60.076 58.200 -0.000 0.000 0.993 201 S CB -0.246 62.955 63.200 0.002 0.000 0.808 201 S HN 1.036 nan 8.310 nan 0.000 0.478 202 S N 0.917 116.618 115.700 0.003 0.000 2.575 202 S HA 0.482 4.952 4.470 -0.000 0.000 0.215 202 S C 0.635 175.238 174.600 0.005 0.000 0.966 202 S CA -0.029 58.174 58.200 0.005 0.000 0.911 202 S CB -0.133 63.072 63.200 0.009 0.000 0.780 202 S HN 0.440 nan 8.310 nan 0.000 0.514 203 A N 2.396 125.216 122.820 -0.000 0.000 2.440 203 A HA 0.498 4.818 4.320 -0.000 0.000 0.251 203 A C 0.263 177.842 177.584 -0.008 0.000 1.089 203 A CA -0.228 51.807 52.037 -0.003 0.000 0.779 203 A CB 0.299 19.287 19.000 -0.020 0.000 1.022 203 A HN 0.238 nan 8.150 nan 0.000 0.492 204 K N 1.914 122.314 120.400 0.000 0.000 2.156 204 K HA 0.705 5.025 4.320 -0.000 0.000 0.254 204 K C -0.326 176.271 176.600 -0.005 0.000 0.950 204 K CA -0.151 56.135 56.287 -0.001 0.000 0.849 204 K CB 1.685 34.191 32.500 0.009 0.000 1.100 204 K HN 0.940 nan 8.250 nan 0.000 0.434 205 M N -1.576 118.017 119.600 -0.012 0.000 2.562 205 M HA 0.731 5.211 4.480 -0.000 0.000 0.281 205 M C -0.712 175.581 176.300 -0.012 0.000 1.195 205 M CA -0.747 54.544 55.300 -0.015 0.000 0.888 205 M CB 2.467 35.038 32.600 -0.048 0.000 1.731 205 M HN 0.607 nan 8.290 nan 0.000 0.493 206 G N 1.367 110.163 108.800 -0.006 0.000 2.316 206 G HA2 0.457 4.417 3.960 -0.000 0.000 0.296 206 G HA3 0.457 4.417 3.960 -0.000 0.000 0.296 206 G C -2.484 172.416 174.900 0.000 0.000 1.399 206 G CA -1.159 43.937 45.100 -0.007 0.000 0.833 206 G HN 0.832 nan 8.290 nan 0.000 0.565 207 L N 1.646 122.866 121.223 -0.003 0.000 2.295 207 L HA 0.408 4.748 4.340 -0.000 0.000 0.281 207 L C 1.284 178.160 176.870 0.010 0.000 1.018 207 L CA -0.902 53.939 54.840 0.001 0.000 0.841 207 L CB 1.647 43.700 42.059 -0.011 0.000 1.218 207 L HN 0.646 nan 8.230 nan 0.000 0.424 208 V N -1.307 118.618 119.914 0.018 0.000 3.542 208 V HA 0.132 4.252 4.120 -0.000 0.000 0.296 208 V C 1.530 177.642 176.094 0.029 0.000 1.364 208 V CA 0.161 62.476 62.300 0.024 0.000 1.118 208 V CB 0.071 31.908 31.823 0.023 0.000 0.972 208 V HN 0.655 nan 8.190 nan 0.000 0.430 209 E N 2.635 122.851 120.200 0.027 0.000 2.136 209 E HA -0.255 4.095 4.350 -0.000 0.000 0.208 209 E C 2.364 178.987 176.600 0.038 0.000 1.035 209 E CA 2.875 59.293 56.400 0.031 0.000 0.838 209 E CB -0.887 28.829 29.700 0.027 0.000 0.748 209 E HN 0.918 nan 8.360 nan 0.000 0.459 210 T N -1.381 113.202 114.554 0.048 0.000 2.946 210 T HA -0.127 4.223 4.350 -0.000 0.000 0.271 210 T C 1.499 176.225 174.700 0.045 0.000 1.104 210 T CA 1.088 63.222 62.100 0.057 0.000 1.114 210 T CB -0.103 68.820 68.868 0.091 0.000 0.867 210 T HN 0.071 nan 8.240 nan 0.000 0.513 211 K N 0.300 120.723 120.400 0.039 0.000 2.432 211 K HA 0.257 4.577 4.320 -0.000 0.000 0.196 211 K C 1.409 178.025 176.600 0.027 0.000 1.038 211 K CA 0.437 56.742 56.287 0.031 0.000 0.986 211 K CB -0.041 32.476 32.500 0.028 0.000 0.782 211 K HN 0.401 nan 8.250 nan 0.000 0.485 212 L N -0.118 121.122 121.223 0.029 0.000 2.728 212 L HA 0.230 4.570 4.340 -0.000 0.000 0.238 212 L C 0.332 177.218 176.870 0.027 0.000 1.143 212 L CA -0.162 54.694 54.840 0.027 0.000 0.937 212 L CB 0.403 42.479 42.059 0.029 0.000 1.225 212 L HN 0.077 nan 8.230 nan 0.000 0.507 213 A N 0.861 123.697 122.820 0.028 0.000 2.925 213 A HA -0.219 4.101 4.320 -0.000 0.000 0.265 213 A C 0.364 177.965 177.584 0.029 0.000 1.419 213 A CA 1.449 53.502 52.037 0.026 0.000 0.807 213 A CB -2.453 16.560 19.000 0.021 0.000 1.043 213 A HN 0.556 nan 8.150 nan 0.000 0.600 214 I N -3.412 117.177 120.570 0.033 0.000 3.457 214 I HA 0.950 5.120 4.170 -0.000 0.000 0.307 214 I C 0.064 176.203 176.117 0.037 0.000 1.138 214 I CA -1.320 60.000 61.300 0.033 0.000 0.974 214 I CB 1.958 39.977 38.000 0.032 0.000 1.324 214 I HN 0.579 nan 8.210 nan 0.000 0.485 215 I N -2.201 118.388 120.570 0.032 0.000 3.108 215 I HA 0.699 4.869 4.170 -0.000 0.000 0.312 215 I C -2.802 173.326 176.117 0.018 0.000 1.095 215 I CA -2.630 58.689 61.300 0.032 0.000 1.000 215 I CB 1.799 39.821 38.000 0.036 0.000 1.229 215 I HN 0.254 nan 8.210 nan 0.000 0.454 216 P HA 0.135 nan 4.420 nan 0.000 0.262 216 P C 0.400 177.696 177.300 -0.007 0.000 1.199 216 P CA 0.253 63.352 63.100 -0.001 0.000 0.763 216 P CB 0.621 32.315 31.700 -0.010 0.000 0.790 217 G N 2.578 111.370 108.800 -0.013 0.000 3.277 217 G HA2 0.207 4.167 3.960 -0.000 0.000 0.243 217 G HA3 0.207 4.167 3.960 -0.000 0.000 0.243 217 G C 0.912 175.787 174.900 -0.041 0.000 1.107 217 G CA -0.082 45.004 45.100 -0.023 0.000 0.771 217 G HN 0.593 nan 8.290 nan 0.000 0.544 218 G N -0.479 108.299 108.800 -0.037 0.000 3.820 218 G HA2 0.441 4.401 3.960 -0.000 0.000 0.293 218 G HA3 0.441 4.401 3.960 -0.000 0.000 0.293 218 G C 1.037 175.919 174.900 -0.030 0.000 1.152 218 G CA 0.105 45.178 45.100 -0.044 0.000 0.921 218 G HN 1.145 nan 8.290 nan 0.000 0.544 219 G N -0.973 107.811 108.800 -0.026 0.000 2.176 219 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.232 219 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.232 219 G C 1.388 176.275 174.900 -0.021 0.000 0.986 219 G CA 0.477 45.564 45.100 -0.021 0.000 0.643 219 G HN 1.014 nan 8.290 nan 0.000 0.522 220 G N 0.712 109.499 108.800 -0.021 0.000 2.440 220 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.218 220 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.218 220 G C 1.967 176.846 174.900 -0.034 0.000 1.154 220 G CA 2.624 47.709 45.100 -0.025 0.000 0.767 220 G HN 1.580 nan 8.290 nan 0.000 0.552 221 T N -2.150 112.385 114.554 -0.031 0.000 2.977 221 T HA -0.026 4.324 4.350 -0.000 0.000 0.271 221 T C 2.081 176.759 174.700 -0.037 0.000 1.105 221 T CA 1.588 63.666 62.100 -0.038 0.000 1.116 221 T CB -0.007 68.848 68.868 -0.023 0.000 0.878 221 T HN 0.252 nan 8.240 nan 0.000 0.509 222 Q N 0.574 120.356 119.800 -0.029 0.000 2.481 222 Q HA 0.302 4.642 4.340 -0.000 0.000 0.219 222 Q C 2.593 178.576 176.000 -0.028 0.000 0.920 222 Q CA 0.518 56.305 55.803 -0.026 0.000 0.915 222 Q CB -0.103 28.624 28.738 -0.020 0.000 1.057 222 Q HN 0.525 nan 8.270 nan 0.000 0.581 223 R N 0.371 120.855 120.500 -0.027 0.000 2.115 223 R HA -0.002 4.338 4.340 -0.000 0.000 0.226 223 R C 2.220 178.500 176.300 -0.033 0.000 1.100 223 R CA 0.504 56.589 56.100 -0.026 0.000 0.980 223 R CB -0.213 30.075 30.300 -0.020 0.000 0.875 223 R HN 0.075 nan 8.270 nan 0.000 0.445 224 L N 1.766 122.965 121.223 -0.040 0.000 1.994 224 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 224 L C -1.012 175.826 176.870 -0.054 0.000 1.071 224 L CA 1.909 56.720 54.840 -0.049 0.000 0.745 224 L CB -0.980 41.043 42.059 -0.060 0.000 0.892 224 L HN -0.010 nan 8.230 nan 0.000 0.431 225 P HA -0.143 nan 4.420 nan 0.000 0.217 225 P C 1.407 178.681 177.300 -0.043 0.000 1.150 225 P CA 1.555 64.621 63.100 -0.057 0.000 0.832 225 P CB -0.067 31.598 31.700 -0.058 0.000 0.787 226 R N -0.780 119.698 120.500 -0.036 0.000 2.148 226 R HA 0.049 4.389 4.340 -0.000 0.000 0.223 226 R C 2.140 178.422 176.300 -0.031 0.000 1.088 226 R CA 1.295 57.377 56.100 -0.030 0.000 0.985 226 R CB -0.622 29.663 30.300 -0.025 0.000 0.880 226 R HN 0.170 nan 8.270 nan 0.000 0.451 227 A N 1.043 123.843 122.820 -0.034 0.000 1.943 227 A HA 0.027 4.347 4.320 -0.000 0.000 0.213 227 A C 1.848 179.409 177.584 -0.038 0.000 1.181 227 A CA 0.749 52.766 52.037 -0.035 0.000 0.653 227 A CB 0.013 18.992 19.000 -0.036 0.000 0.833 227 A HN 0.395 nan 8.150 nan 0.000 0.451 228 I N -5.137 115.408 120.570 -0.042 0.000 4.147 228 I HA 0.569 4.739 4.170 -0.000 0.000 0.329 228 I C 0.589 176.682 176.117 -0.041 0.000 1.424 228 I CA 0.053 61.328 61.300 -0.042 0.000 1.127 228 I CB 0.282 38.255 38.000 -0.046 0.000 1.128 228 I HN 0.410 nan 8.210 nan 0.000 0.417 229 G N 1.647 110.422 108.800 -0.041 0.000 2.692 229 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.686 229 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.686 229 G C -0.100 174.770 174.900 -0.050 0.000 1.243 229 G CA -0.103 44.974 45.100 -0.039 0.000 0.782 229 G HN 0.167 nan 8.290 nan 0.000 0.625 230 M N 0.790 120.363 119.600 -0.045 0.000 2.108 230 M HA -0.110 4.370 4.480 -0.000 0.000 0.261 230 M C 2.889 179.147 176.300 -0.070 0.000 1.066 230 M CA 2.451 57.716 55.300 -0.057 0.000 1.107 230 M CB -0.382 32.196 32.600 -0.036 0.000 1.356 230 M HN 0.691 nan 8.290 nan 0.000 0.406 231 S N 0.436 116.109 115.700 -0.045 0.000 2.368 231 S HA -0.068 4.402 4.470 -0.000 0.000 0.224 231 S C 1.754 176.320 174.600 -0.055 0.000 1.029 231 S CA 1.083 59.261 58.200 -0.037 0.000 0.988 231 S CB -0.173 63.019 63.200 -0.013 0.000 0.838 231 S HN 0.373 nan 8.310 nan 0.000 0.462 232 L N 0.821 122.010 121.223 -0.055 0.000 2.109 232 L HA 0.016 4.356 4.340 -0.000 0.000 0.207 232 L C 2.858 179.672 176.870 -0.093 0.000 1.086 232 L CA 1.049 55.854 54.840 -0.059 0.000 0.760 232 L CB -0.608 41.423 42.059 -0.046 0.000 0.910 232 L HN 0.375 nan 8.230 nan 0.000 0.437 233 A N 0.186 122.938 122.820 -0.112 0.000 1.902 233 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 233 A C 2.312 179.739 177.584 -0.261 0.000 1.181 233 A CA 1.730 53.679 52.037 -0.147 0.000 0.623 233 A CB -0.337 18.586 19.000 -0.128 0.000 0.818 233 A HN 0.293 nan 8.150 nan 0.000 0.443 234 K N -0.656 119.537 120.400 -0.346 0.000 2.026 234 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 234 K C 2.180 178.387 176.600 -0.656 0.000 1.048 234 K CA 1.580 57.411 56.287 -0.761 0.000 0.929 234 K CB -0.171 31.975 32.500 -0.590 0.000 0.713 234 K HN 0.702 nan 8.250 nan 0.000 0.439 235 E N 1.134 121.205 120.200 -0.215 0.000 2.058 235 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 235 E C 2.021 178.601 176.600 -0.033 0.000 0.997 235 E CA 1.105 57.490 56.400 -0.024 0.000 0.801 235 E CB -0.016 29.687 29.700 0.005 0.000 0.746 235 E HN 0.205 nan 8.360 nan 0.000 0.450 236 L N 0.458 121.632 121.223 -0.081 0.000 2.017 236 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 236 L C 2.613 179.454 176.870 -0.049 0.000 1.073 236 L CA 1.083 55.891 54.840 -0.052 0.000 0.745 236 L CB -0.367 41.655 42.059 -0.061 0.000 0.894 236 L HN 0.280 nan 8.230 nan 0.000 0.432 237 I N -1.181 119.314 120.570 -0.126 0.000 2.286 237 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 237 I C 2.373 178.522 176.117 0.054 0.000 1.104 237 I CA 1.378 62.625 61.300 -0.087 0.000 1.397 237 I CB -0.234 37.656 38.000 -0.183 0.000 1.072 237 I HN 0.107 nan 8.210 nan 0.000 0.417 238 F N 0.800 120.749 119.950 -0.001 0.000 2.084 238 F HA -0.246 4.281 4.527 -0.000 0.000 0.296 238 F C 2.932 178.732 175.800 0.001 0.000 1.111 238 F CA 1.191 59.191 58.000 0.000 0.000 1.224 238 F CB -0.408 38.592 39.000 -0.001 0.000 0.991 238 F HN 0.146 nan 8.300 nan 0.000 0.471 239 S N 0.563 116.382 115.700 0.198 0.000 2.489 239 S HA 0.139 4.609 4.470 -0.000 0.000 0.228 239 S C 1.382 176.024 174.600 0.071 0.000 0.995 239 S CA 0.297 58.561 58.200 0.107 0.000 0.934 239 S CB -0.265 62.981 63.200 0.076 0.000 0.771 239 S HN 0.478 nan 8.310 nan 0.000 0.522 240 A N 1.316 124.175 122.820 0.065 0.000 2.745 240 A HA -0.238 4.082 4.320 -0.000 0.000 0.296 240 A C 0.537 178.138 177.584 0.028 0.000 1.500 240 A CA 1.127 53.189 52.037 0.042 0.000 0.766 240 A CB -2.501 16.527 19.000 0.047 0.000 1.030 240 A HN 1.003 nan 8.150 nan 0.000 0.489 241 R N -0.888 119.625 120.500 0.022 0.000 2.532 241 R HA 0.746 5.086 4.340 -0.000 0.000 0.272 241 R C -0.454 175.851 176.300 0.007 0.000 1.032 241 R CA -0.438 55.671 56.100 0.016 0.000 1.089 241 R CB 1.295 31.604 30.300 0.015 0.000 1.098 241 R HN 0.304 nan 8.270 nan 0.000 0.526 242 V N 3.261 123.179 119.914 0.007 0.000 2.483 242 V HA 0.372 4.492 4.120 -0.000 0.000 0.295 242 V C 0.057 176.150 176.094 -0.002 0.000 1.035 242 V CA -0.805 61.497 62.300 0.003 0.000 0.896 242 V CB 1.351 33.178 31.823 0.007 0.000 0.986 242 V HN 0.578 nan 8.190 nan 0.000 0.447 243 L N 3.619 124.837 121.223 -0.008 0.000 2.330 243 L HA 0.606 4.946 4.340 -0.000 0.000 0.271 243 L C -0.273 176.589 176.870 -0.013 0.000 1.013 243 L CA -0.871 53.962 54.840 -0.011 0.000 0.816 243 L CB 2.022 44.070 42.059 -0.018 0.000 1.287 243 L HN 0.776 nan 8.230 nan 0.000 0.435 244 D N 0.389 120.782 120.400 -0.012 0.000 2.432 244 D HA 0.239 4.879 4.640 -0.000 0.000 0.258 244 D C 1.195 177.484 176.300 -0.019 0.000 1.146 244 D CA -0.333 53.660 54.000 -0.012 0.000 1.015 244 D CB 0.881 41.678 40.800 -0.006 0.000 1.107 244 D HN 0.542 nan 8.370 nan 0.000 0.529 245 G N -0.576 108.213 108.800 -0.019 0.000 2.469 245 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.219 245 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.219 245 G C 1.309 176.198 174.900 -0.019 0.000 1.150 245 G CA 1.109 46.195 45.100 -0.023 0.000 0.763 245 G HN 0.578 nan 8.290 nan 0.000 0.561 246 K N 0.471 120.864 120.400 -0.013 0.000 2.032 246 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 246 K C 2.448 179.039 176.600 -0.015 0.000 1.048 246 K CA 1.720 58.000 56.287 -0.011 0.000 0.927 246 K CB -0.184 32.312 32.500 -0.007 0.000 0.712 246 K HN 0.439 nan 8.250 nan 0.000 0.441 247 E N -0.273 119.918 120.200 -0.015 0.000 2.152 247 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 247 E C 1.886 178.472 176.600 -0.024 0.000 0.983 247 E CA 0.777 57.167 56.400 -0.017 0.000 0.818 247 E CB -0.024 29.668 29.700 -0.014 0.000 0.758 247 E HN 0.406 nan 8.360 nan 0.000 0.467 248 A N 1.697 124.501 122.820 -0.028 0.000 1.930 248 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 248 A C 2.094 179.653 177.584 -0.041 0.000 1.175 248 A CA 1.553 53.568 52.037 -0.037 0.000 0.627 248 A CB -0.229 18.744 19.000 -0.045 0.000 0.815 248 A HN -0.005 nan 8.150 nan 0.000 0.443 249 K N 0.529 120.907 120.400 -0.037 0.000 2.057 249 K HA 0.040 4.360 4.320 -0.000 0.000 0.206 249 K C 1.951 178.527 176.600 -0.039 0.000 1.050 249 K CA 1.711 57.973 56.287 -0.042 0.000 0.935 249 K CB -0.691 31.790 32.500 -0.031 0.000 0.715 249 K HN 0.288 nan 8.250 nan 0.000 0.439 250 A N 0.314 123.117 122.820 -0.029 0.000 1.940 250 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 250 A C 2.021 179.588 177.584 -0.028 0.000 1.176 250 A CA 1.980 54.002 52.037 -0.025 0.000 0.631 250 A CB -0.782 18.207 19.000 -0.019 0.000 0.814 250 A HN 0.320 nan 8.150 nan 0.000 0.446 251 V N -3.976 115.920 119.914 -0.031 0.000 3.649 251 V HA 0.532 4.652 4.120 -0.000 0.000 0.275 251 V C 1.309 177.380 176.094 -0.038 0.000 1.281 251 V CA 0.671 62.951 62.300 -0.032 0.000 1.143 251 V CB -0.834 30.970 31.823 -0.032 0.000 0.892 251 V HN 1.506 nan 8.190 nan 0.000 0.441 252 G N 0.702 109.476 108.800 -0.044 0.000 2.143 252 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.249 252 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.249 252 G C 0.421 175.289 174.900 -0.054 0.000 0.981 252 G CA 0.508 45.578 45.100 -0.051 0.000 0.665 252 G HN 0.647 nan 8.290 nan 0.000 0.528 253 L N 0.775 121.966 121.223 -0.053 0.000 2.217 253 L HA 0.446 4.786 4.340 -0.000 0.000 0.211 253 L C 1.433 178.266 176.870 -0.063 0.000 1.107 253 L CA 1.875 56.682 54.840 -0.055 0.000 0.783 253 L CB -0.057 41.970 42.059 -0.053 0.000 0.919 253 L HN 0.652 nan 8.230 nan 0.000 0.442 254 I N -6.175 114.354 120.570 -0.068 0.000 2.934 254 I HA 0.401 4.571 4.170 -0.000 0.000 0.306 254 I C 0.556 176.610 176.117 -0.106 0.000 1.110 254 I CA -0.573 60.682 61.300 -0.075 0.000 1.019 254 I CB 1.810 39.770 38.000 -0.066 0.000 1.227 254 I HN -0.331 nan 8.210 nan 0.000 0.434 255 S N 0.194 115.808 115.700 -0.143 0.000 2.486 255 S HA 0.230 4.700 4.470 -0.000 0.000 0.220 255 S C 0.067 174.312 174.600 -0.592 0.000 1.011 255 S CA 0.360 58.364 58.200 -0.328 0.000 0.921 255 S CB -0.206 62.797 63.200 -0.328 0.000 0.785 255 S HN 0.590 nan 8.310 nan 0.000 0.517 256 H N -0.364 118.691 119.070 -0.023 0.000 2.856 256 H HA 0.541 5.096 4.556 -0.000 0.000 0.355 256 H C -1.319 173.991 175.328 -0.030 0.000 1.079 256 H CA -0.440 55.593 56.048 -0.025 0.000 1.240 256 H CB 1.648 31.393 29.762 -0.029 0.000 1.701 256 H HN 0.033 nan 8.280 nan 0.000 0.527 257 V N 5.465 125.433 119.914 0.089 0.000 2.656 257 V HA 0.695 4.815 4.120 -0.000 0.000 0.307 257 V C -1.101 175.014 176.094 0.036 0.000 1.051 257 V CA -0.622 61.702 62.300 0.039 0.000 0.893 257 V CB 1.741 33.570 31.823 0.011 0.000 0.999 257 V HN 0.651 nan 8.190 nan 0.000 0.426 258 L N 2.970 124.205 121.223 0.020 0.000 2.469 258 L HA 0.792 5.132 4.340 -0.000 0.000 0.256 258 L C -0.713 176.161 176.870 0.007 0.000 1.006 258 L CA -0.922 53.925 54.840 0.010 0.000 0.832 258 L CB 2.123 44.182 42.059 0.001 0.000 1.421 258 L HN 0.378 nan 8.230 nan 0.000 0.410 259 E N 1.798 122.001 120.200 0.004 0.000 2.376 259 E HA 0.093 4.443 4.350 -0.000 0.000 0.266 259 E C -0.510 176.095 176.600 0.007 0.000 1.009 259 E CA -0.050 56.353 56.400 0.005 0.000 0.902 259 E CB 1.111 30.813 29.700 0.004 0.000 0.972 259 E HN 0.578 nan 8.360 nan 0.000 0.439 260 Q N 2.628 122.435 119.800 0.010 0.000 2.392 260 Q HA 0.006 4.346 4.340 -0.000 0.000 0.262 260 Q C -0.478 175.530 176.000 0.014 0.000 1.003 260 Q CA 0.026 55.839 55.803 0.015 0.000 0.888 260 Q CB 0.489 29.237 28.738 0.017 0.000 1.260 260 Q HN 0.509 nan 8.270 nan 0.000 0.435 261 N N 0.248 118.959 118.700 0.018 0.000 2.518 261 N HA 0.124 4.864 4.740 -0.000 0.000 0.284 261 N C 0.154 175.675 175.510 0.018 0.000 1.230 261 N CA -0.209 52.851 53.050 0.016 0.000 0.941 261 N CB 0.262 38.759 38.487 0.017 0.000 1.219 261 N HN 0.676 nan 8.380 nan 0.000 0.560 262 Q N -1.248 118.561 119.800 0.015 0.000 2.197 262 Q HA -0.153 4.187 4.340 -0.000 0.000 0.207 262 Q C 0.524 176.534 176.000 0.017 0.000 0.984 262 Q CA 1.241 57.052 55.803 0.014 0.000 0.869 262 Q CB -0.269 28.476 28.738 0.012 0.000 0.906 262 Q HN 0.588 nan 8.270 nan 0.000 0.426 263 E N 0.390 120.603 120.200 0.022 0.000 2.371 263 E HA 0.027 4.377 4.350 -0.000 0.000 0.194 263 E C 0.863 177.479 176.600 0.027 0.000 1.012 263 E CA 0.792 57.206 56.400 0.024 0.000 0.860 263 E CB 0.269 29.988 29.700 0.032 0.000 0.811 263 E HN 0.599 nan 8.360 nan 0.000 0.502 264 G N 3.060 111.879 108.800 0.031 0.000 2.225 264 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.264 264 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.264 264 G C -0.076 174.855 174.900 0.052 0.000 1.060 264 G CA 0.594 45.715 45.100 0.035 0.000 0.833 264 G HN 0.345 nan 8.290 nan 0.000 0.498 265 D N -2.116 118.326 120.400 0.071 0.000 2.760 265 D HA 0.511 5.151 4.640 -0.000 0.000 0.314 265 D C 1.430 177.808 176.300 0.131 0.000 1.464 265 D CA 0.749 54.824 54.000 0.125 0.000 0.797 265 D CB -0.149 40.745 40.800 0.157 0.000 1.149 265 D HN 0.611 nan 8.370 nan 0.000 0.455 266 A N 0.846 123.710 122.820 0.073 0.000 1.902 266 A HA 0.125 4.445 4.320 -0.000 0.000 0.217 266 A C 2.343 179.945 177.584 0.030 0.000 1.181 266 A CA 1.920 53.980 52.037 0.038 0.000 0.623 266 A CB -0.608 18.405 19.000 0.021 0.000 0.818 266 A HN 0.410 nan 8.150 nan 0.000 0.443 267 A N -1.338 121.515 122.820 0.055 0.000 1.877 267 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 267 A C 2.154 179.776 177.584 0.063 0.000 1.186 267 A CA 1.691 53.756 52.037 0.046 0.000 0.620 267 A CB -0.895 18.137 19.000 0.053 0.000 0.822 267 A HN 0.773 nan 8.150 nan 0.000 0.443 268 Y N 0.747 121.051 120.300 0.007 0.000 2.207 268 Y HA -0.212 4.338 4.550 -0.000 0.000 0.287 268 Y C 2.383 178.274 175.900 -0.016 0.000 1.156 268 Y CA 1.913 60.017 58.100 0.007 0.000 1.182 268 Y CB -0.159 38.311 38.460 0.017 0.000 0.979 268 Y HN 0.171 nan 8.280 nan 0.000 0.521 269 R N 0.509 120.901 120.500 -0.181 0.000 2.075 269 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 269 R C 2.178 178.327 176.300 -0.253 0.000 1.126 269 R CA 1.595 57.537 56.100 -0.263 0.000 0.963 269 R CB -0.716 29.526 30.300 -0.097 0.000 0.858 269 R HN 0.240 nan 8.270 nan 0.000 0.435 270 K N 1.150 121.447 120.400 -0.172 0.000 2.057 270 K HA 0.006 4.326 4.320 -0.000 0.000 0.206 270 K C 1.862 178.332 176.600 -0.216 0.000 1.050 270 K CA 1.594 57.772 56.287 -0.181 0.000 0.935 270 K CB -0.438 31.980 32.500 -0.138 0.000 0.715 270 K HN 0.102 nan 8.250 nan 0.000 0.439 271 A N 0.721 123.426 122.820 -0.192 0.000 1.940 271 A HA -0.117 4.202 4.320 -0.000 0.000 0.219 271 A C 2.263 179.692 177.584 -0.258 0.000 1.176 271 A CA 1.615 53.546 52.037 -0.176 0.000 0.631 271 A CB -0.685 18.268 19.000 -0.078 0.000 0.814 271 A HN 0.341 nan 8.150 nan 0.000 0.446 272 L N -0.877 120.127 121.223 -0.366 0.000 2.056 272 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 272 L C 2.392 179.101 176.870 -0.269 0.000 1.078 272 L CA 1.830 56.463 54.840 -0.344 0.000 0.749 272 L CB -0.452 41.332 42.059 -0.458 0.000 0.901 272 L HN 0.459 nan 8.230 nan 0.000 0.433 273 D N -0.141 120.103 120.400 -0.260 0.000 2.178 273 D HA -0.197 4.443 4.640 -0.000 0.000 0.201 273 D C 2.254 178.389 176.300 -0.275 0.000 0.980 273 D CA 0.945 54.810 54.000 -0.225 0.000 0.842 273 D CB 0.133 40.814 40.800 -0.198 0.000 0.948 273 D HN 0.197 nan 8.370 nan 0.000 0.472 274 L N -0.452 120.563 121.223 -0.346 0.000 2.095 274 L HA 0.060 4.400 4.340 -0.000 0.000 0.204 274 L C 2.344 178.724 176.870 -0.816 0.000 1.080 274 L CA 0.926 55.458 54.840 -0.514 0.000 0.759 274 L CB -0.278 41.517 42.059 -0.440 0.000 0.914 274 L HN 0.074 nan 8.230 nan 0.000 0.439 275 A N -0.024 122.462 122.820 -0.557 0.000 1.902 275 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 275 A C 2.242 179.666 177.584 -0.267 0.000 1.181 275 A CA 1.450 53.232 52.037 -0.426 0.000 0.623 275 A CB -0.500 18.387 19.000 -0.188 0.000 0.818 275 A HN 0.357 nan 8.150 nan 0.000 0.443 276 R N -0.713 119.660 120.500 -0.210 0.000 2.237 276 R HA -0.081 4.259 4.340 -0.000 0.000 0.219 276 R C 1.889 178.139 176.300 -0.084 0.000 1.080 276 R CA 1.158 57.193 56.100 -0.109 0.000 0.995 276 R CB -0.132 30.108 30.300 -0.099 0.000 0.875 276 R HN 0.743 nan 8.270 nan 0.000 0.462 277 E N -0.114 119.981 120.200 -0.175 0.000 2.371 277 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 277 E C 1.046 177.745 176.600 0.164 0.000 1.012 277 E CA 0.470 56.829 56.400 -0.068 0.000 0.860 277 E CB 0.213 29.823 29.700 -0.149 0.000 0.811 277 E HN 0.366 nan 8.360 nan 0.000 0.502 278 F N -0.617 119.337 119.950 0.006 0.000 2.446 278 F HA -0.044 4.483 4.527 0.000 0.000 0.292 278 F C 1.782 177.599 175.800 0.028 0.000 1.096 278 F CA -0.675 57.335 58.000 0.017 0.000 1.438 278 F CB 0.240 39.248 39.000 0.014 0.000 1.107 278 F HN 0.050 nan 8.300 nan 0.000 0.546 279 L N 1.318 122.664 121.223 0.205 0.000 2.034 279 L HA -0.196 4.144 4.340 -0.000 0.000 0.217 279 L C -0.619 176.328 176.870 0.128 0.000 1.077 279 L CA 2.235 57.155 54.840 0.134 0.000 0.769 279 L CB -2.318 39.787 42.059 0.076 0.000 0.890 279 L HN -0.035 nan 8.230 nan 0.000 0.435 280 P HA -0.090 nan 4.420 nan 0.000 0.231 280 P C 0.150 177.568 177.300 0.195 0.000 1.158 280 P CA 0.574 63.743 63.100 0.115 0.000 0.763 280 P CB 0.111 31.859 31.700 0.080 0.000 0.805 281 Q N -0.577 119.341 119.800 0.197 0.000 2.221 281 Q HA 0.521 4.861 4.340 -0.000 0.000 0.242 281 Q C 0.806 176.905 176.000 0.165 0.000 0.940 281 Q CA -0.331 55.591 55.803 0.199 0.000 0.896 281 Q CB 0.115 28.904 28.738 0.084 0.000 1.226 281 Q HN -0.026 nan 8.270 nan 0.000 0.463 282 G N 2.364 111.113 108.800 -0.084 0.000 2.255 282 G HA2 0.071 4.031 3.960 -0.000 0.000 0.267 282 G HA3 0.071 4.031 3.960 -0.000 0.000 0.267 282 G C -1.770 173.037 174.900 -0.154 0.000 1.177 282 G CA -0.796 44.074 45.100 -0.382 0.000 1.027 282 G HN 0.496 nan 8.290 nan 0.000 0.437 283 P HA -0.184 nan 4.420 nan 0.000 0.216 283 P C 2.087 179.351 177.300 -0.060 0.000 1.157 283 P CA 0.769 63.853 63.100 -0.027 0.000 0.880 283 P CB 0.201 31.908 31.700 0.011 0.000 0.791 284 V N -0.305 119.555 119.914 -0.091 0.000 2.358 284 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 284 V C 2.443 178.472 176.094 -0.108 0.000 1.047 284 V CA 2.153 64.398 62.300 -0.092 0.000 1.035 284 V CB -1.763 29.997 31.823 -0.104 0.000 0.658 284 V HN 0.113 nan 8.190 nan 0.000 0.452 285 A N -0.234 122.497 122.820 -0.147 0.000 1.877 285 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 285 A C 2.248 179.770 177.584 -0.104 0.000 1.186 285 A CA 1.962 53.915 52.037 -0.139 0.000 0.620 285 A CB -0.482 18.413 19.000 -0.175 0.000 0.822 285 A HN 0.385 nan 8.150 nan 0.000 0.443 286 M N -0.578 118.960 119.600 -0.103 0.000 2.108 286 M HA -0.163 4.317 4.480 -0.000 0.000 0.261 286 M C 2.212 178.463 176.300 -0.083 0.000 1.066 286 M CA 1.650 56.889 55.300 -0.101 0.000 1.107 286 M CB -1.239 31.306 32.600 -0.092 0.000 1.356 286 M HN 0.416 nan 8.290 nan 0.000 0.406 287 R N -0.018 120.444 120.500 -0.064 0.000 2.073 287 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 287 R C 2.198 178.471 176.300 -0.046 0.000 1.134 287 R CA 1.811 57.883 56.100 -0.047 0.000 0.952 287 R CB -0.594 29.684 30.300 -0.036 0.000 0.850 287 R HN 0.463 nan 8.270 nan 0.000 0.433 288 V N -2.290 117.593 119.914 -0.051 0.000 2.970 288 V HA 0.064 4.184 4.120 -0.000 0.000 0.260 288 V C 2.020 178.093 176.094 -0.035 0.000 1.100 288 V CA 1.453 63.729 62.300 -0.041 0.000 1.122 288 V CB -0.387 31.409 31.823 -0.045 0.000 0.721 288 V HN 0.247 nan 8.190 nan 0.000 0.483 289 A N 1.071 123.862 122.820 -0.049 0.000 1.872 289 A HA -0.125 4.195 4.320 -0.000 0.000 0.214 289 A C 2.363 179.918 177.584 -0.049 0.000 1.187 289 A CA 1.937 53.946 52.037 -0.048 0.000 0.614 289 A CB -0.548 18.410 19.000 -0.071 0.000 0.826 289 A HN 0.595 nan 8.150 nan 0.000 0.442 290 K N -0.756 119.610 120.400 -0.057 0.000 2.097 290 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 290 K C 1.833 178.414 176.600 -0.032 0.000 1.049 290 K CA 1.373 57.631 56.287 -0.049 0.000 0.933 290 K CB -0.270 32.200 32.500 -0.050 0.000 0.717 290 K HN 0.299 nan 8.250 nan 0.000 0.442 291 L N 0.844 122.050 121.223 -0.027 0.000 2.027 291 L HA -0.049 4.291 4.340 -0.000 0.000 0.206 291 L C 2.263 179.124 176.870 -0.016 0.000 1.074 291 L CA 2.002 56.830 54.840 -0.019 0.000 0.745 291 L CB -0.680 41.369 42.059 -0.017 0.000 0.898 291 L HN 0.258 nan 8.230 nan 0.000 0.433 292 A N -0.448 122.363 122.820 -0.015 0.000 1.933 292 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 292 A C 2.244 179.819 177.584 -0.014 0.000 1.175 292 A CA 2.127 54.158 52.037 -0.010 0.000 0.628 292 A CB -0.826 18.172 19.000 -0.003 0.000 0.814 292 A HN 0.510 nan 8.150 nan 0.000 0.444 293 I N -0.500 120.058 120.570 -0.020 0.000 2.233 293 I HA -0.190 3.980 4.170 -0.000 0.000 0.243 293 I C 2.233 178.338 176.117 -0.019 0.000 1.093 293 I CA 1.001 62.288 61.300 -0.022 0.000 1.380 293 I CB -0.497 37.486 38.000 -0.029 0.000 1.067 293 I HN 0.275 nan 8.210 nan 0.000 0.413 294 N N 0.947 119.635 118.700 -0.019 0.000 2.058 294 N HA -0.183 4.557 4.740 -0.000 0.000 0.191 294 N C 1.874 177.376 175.510 -0.013 0.000 1.037 294 N CA 1.414 54.455 53.050 -0.015 0.000 0.848 294 N CB -0.350 38.129 38.487 -0.014 0.000 1.021 294 N HN 0.437 nan 8.380 nan 0.000 0.422 295 Q N -0.343 119.449 119.800 -0.012 0.000 2.167 295 Q HA 0.010 4.350 4.340 -0.000 0.000 0.202 295 Q C 2.032 178.026 176.000 -0.010 0.000 0.970 295 Q CA 1.173 56.970 55.803 -0.010 0.000 0.855 295 Q CB -0.205 28.529 28.738 -0.008 0.000 0.911 295 Q HN 0.394 nan 8.270 nan 0.000 0.438 296 G N 0.604 109.397 108.800 -0.011 0.000 2.422 296 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 296 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 296 G C 1.341 176.234 174.900 -0.012 0.000 1.140 296 G CA 0.281 45.374 45.100 -0.012 0.000 0.775 296 G HN 0.150 nan 8.290 nan 0.000 0.545 297 M N 0.722 120.314 119.600 -0.013 0.000 2.659 297 M HA 0.155 4.635 4.480 -0.000 0.000 0.243 297 M C 1.183 177.475 176.300 -0.012 0.000 1.111 297 M CA 0.614 55.906 55.300 -0.014 0.000 1.070 297 M CB 0.052 32.643 32.600 -0.015 0.000 1.525 297 M HN 0.095 nan 8.290 nan 0.000 0.517 298 E N 0.453 120.647 120.200 -0.011 0.000 2.498 298 E HA 0.181 4.531 4.350 -0.000 0.000 0.203 298 E C 0.497 177.092 176.600 -0.009 0.000 1.013 298 E CA 0.112 56.506 56.400 -0.010 0.000 0.927 298 E CB 0.592 30.286 29.700 -0.009 0.000 1.012 298 E HN 0.345 nan 8.360 nan 0.000 0.482 299 V N -1.718 118.191 119.914 -0.009 0.000 3.156 299 V HA 0.467 4.587 4.120 -0.000 0.000 0.311 299 V C -0.076 176.013 176.094 -0.009 0.000 1.208 299 V CA -1.281 61.014 62.300 -0.008 0.000 1.063 299 V CB 1.807 33.626 31.823 -0.008 0.000 1.098 299 V HN -0.028 nan 8.190 nan 0.000 0.452 300 D N 0.345 120.740 120.400 -0.008 0.000 2.371 300 D HA 0.051 4.691 4.640 -0.000 0.000 0.242 300 D C 1.028 177.322 176.300 -0.010 0.000 1.218 300 D CA -0.418 53.576 54.000 -0.009 0.000 0.945 300 D CB 1.556 42.352 40.800 -0.008 0.000 1.137 300 D HN 0.525 nan 8.370 nan 0.000 0.464 301 L N 1.697 122.913 121.223 -0.011 0.000 2.079 301 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 301 L C 2.247 179.109 176.870 -0.013 0.000 1.081 301 L CA 1.380 56.212 54.840 -0.013 0.000 0.752 301 L CB -0.475 41.576 42.059 -0.014 0.000 0.896 301 L HN 0.453 nan 8.230 nan 0.000 0.433 302 V N -0.845 119.062 119.914 -0.012 0.000 2.295 302 V HA -0.321 3.799 4.120 -0.000 0.000 0.246 302 V C 2.446 178.533 176.094 -0.011 0.000 1.049 302 V CA 2.289 64.582 62.300 -0.012 0.000 1.024 302 V CB -1.003 30.814 31.823 -0.010 0.000 0.648 302 V HN 0.539 nan 8.190 nan 0.000 0.447 303 T N 0.144 114.692 114.554 -0.010 0.000 2.777 303 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 303 T C 1.918 176.612 174.700 -0.009 0.000 1.040 303 T CA 1.437 63.532 62.100 -0.008 0.000 1.141 303 T CB -0.659 68.204 68.868 -0.007 0.000 0.868 303 T HN 0.616 nan 8.240 nan 0.000 0.444 304 G N 1.424 110.218 108.800 -0.010 0.000 2.442 304 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.219 304 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.219 304 G C 1.471 176.364 174.900 -0.012 0.000 1.141 304 G CA 0.476 45.569 45.100 -0.011 0.000 0.763 304 G HN 0.442 nan 8.290 nan 0.000 0.554 305 L N 0.458 121.672 121.223 -0.015 0.000 2.141 305 L HA 0.007 4.347 4.340 -0.000 0.000 0.209 305 L C 3.361 180.221 176.870 -0.016 0.000 1.094 305 L CA 0.759 55.587 54.840 -0.020 0.000 0.763 305 L CB -0.337 41.708 42.059 -0.024 0.000 0.908 305 L HN 0.319 nan 8.230 nan 0.000 0.437 306 A N 0.539 123.353 122.820 -0.011 0.000 1.898 306 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 306 A C 2.188 179.772 177.584 -0.000 0.000 1.181 306 A CA 1.353 53.386 52.037 -0.006 0.000 0.620 306 A CB -0.570 18.427 19.000 -0.005 0.000 0.819 306 A HN 0.330 nan 8.150 nan 0.000 0.442 307 I N -0.446 120.124 120.570 -0.001 0.000 2.286 307 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 307 I C 2.554 178.677 176.117 0.011 0.000 1.115 307 I CA 1.805 63.107 61.300 0.003 0.000 1.392 307 I CB -0.313 37.686 38.000 -0.001 0.000 1.065 307 I HN 0.564 nan 8.210 nan 0.000 0.418 308 E N 1.213 121.418 120.200 0.007 0.000 2.106 308 E HA -0.292 4.058 4.350 -0.000 0.000 0.192 308 E C 2.087 178.713 176.600 0.044 0.000 0.984 308 E CA 1.274 57.685 56.400 0.018 0.000 0.806 308 E CB 0.000 29.698 29.700 -0.005 0.000 0.750 308 E HN 0.491 nan 8.360 nan 0.000 0.458 309 E N -0.310 119.904 120.200 0.023 0.000 2.150 309 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 309 E C 1.800 178.449 176.600 0.082 0.000 0.985 309 E CA 0.911 57.335 56.400 0.039 0.000 0.814 309 E CB -0.051 29.653 29.700 0.007 0.000 0.752 309 E HN 0.350 nan 8.360 nan 0.000 0.466 310 A N 0.113 122.964 122.820 0.052 0.000 1.898 310 A HA -0.106 4.214 4.320 -0.000 0.000 0.214 310 A C 2.386 179.996 177.584 0.043 0.000 1.183 310 A CA 0.955 53.017 52.037 0.041 0.000 0.622 310 A CB -0.650 18.362 19.000 0.020 0.000 0.824 310 A HN 0.483 nan 8.150 nan 0.000 0.444 311 C N -2.097 117.230 119.300 0.046 0.000 2.425 311 C HA -0.073 4.387 4.460 -0.000 0.000 0.277 311 C C 2.465 177.480 174.990 0.042 0.000 1.280 311 C CA 1.018 60.054 59.018 0.029 0.000 1.744 311 C CB -1.565 26.189 27.740 0.024 0.000 1.989 311 C HN 0.712 nan 8.230 nan 0.000 0.491 312 Y N 2.149 122.430 120.300 -0.032 0.000 2.200 312 Y HA -0.067 4.483 4.550 -0.000 0.000 0.290 312 Y C 2.496 178.378 175.900 -0.031 0.000 1.137 312 Y CA 1.488 59.568 58.100 -0.034 0.000 1.163 312 Y CB -0.573 37.868 38.460 -0.030 0.000 0.988 312 Y HN 0.215 nan 8.280 nan 0.000 0.518 313 A N 0.136 123.011 122.820 0.092 0.000 2.024 313 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 313 A C 2.002 179.543 177.584 -0.071 0.000 1.164 313 A CA 1.863 53.911 52.037 0.018 0.000 0.643 313 A CB -0.614 18.419 19.000 0.054 0.000 0.806 313 A HN 0.679 nan 8.150 nan 0.000 0.451 314 Q N -0.754 119.001 119.800 -0.075 0.000 2.436 314 Q HA -0.079 4.261 4.340 -0.000 0.000 0.209 314 Q C 1.733 177.656 176.000 -0.128 0.000 0.965 314 Q CA 1.503 57.256 55.803 -0.082 0.000 0.910 314 Q CB -0.190 28.513 28.738 -0.058 0.000 0.980 314 Q HN 0.899 nan 8.270 nan 0.000 0.491 315 T N -3.324 111.101 114.554 -0.215 0.000 3.022 315 T HA 0.190 4.540 4.350 -0.000 0.000 0.250 315 T C 1.775 176.323 174.700 -0.254 0.000 1.060 315 T CA -0.219 61.733 62.100 -0.247 0.000 1.013 315 T CB -0.041 68.634 68.868 -0.322 0.000 0.982 315 T HN 0.069 nan 8.240 nan 0.000 0.508 316 I N 2.346 122.761 120.570 -0.259 0.000 2.226 316 I HA 0.014 4.184 4.170 -0.000 0.000 0.245 316 I C -0.612 175.445 176.117 -0.099 0.000 1.100 316 I CA 0.878 62.068 61.300 -0.184 0.000 1.374 316 I CB -0.812 37.115 38.000 -0.123 0.000 1.057 316 I HN 0.224 nan 8.210 nan 0.000 0.413 317 P HA 0.085 nan 4.420 nan 0.000 0.249 317 P C -0.107 177.165 177.300 -0.047 0.000 1.583 317 P CA 0.274 63.345 63.100 -0.048 0.000 0.988 317 P CB -0.481 31.198 31.700 -0.035 0.000 1.530 318 T N -3.501 111.015 114.554 -0.064 0.000 2.928 318 T HA 0.297 4.647 4.350 -0.000 0.000 0.284 318 T C 1.131 175.813 174.700 -0.029 0.000 1.008 318 T CA -0.739 61.329 62.100 -0.054 0.000 1.057 318 T CB 2.392 71.208 68.868 -0.087 0.000 1.018 318 T HN -0.135 nan 8.240 nan 0.000 0.493 319 K N 0.427 120.823 120.400 -0.007 0.000 2.211 319 K HA -0.117 4.203 4.320 -0.000 0.000 0.203 319 K C 1.156 177.787 176.600 0.051 0.000 1.050 319 K CA 1.167 57.467 56.287 0.022 0.000 0.945 319 K CB -0.105 32.413 32.500 0.030 0.000 0.732 319 K HN 0.600 nan 8.250 nan 0.000 0.451 320 D N 0.465 120.884 120.400 0.032 0.000 2.144 320 D HA -0.153 4.487 4.640 -0.000 0.000 0.200 320 D C 1.891 178.202 176.300 0.020 0.000 0.978 320 D CA 0.808 54.847 54.000 0.065 0.000 0.833 320 D CB -0.035 40.670 40.800 -0.160 0.000 0.961 320 D HN 0.250 nan 8.370 nan 0.000 0.470 321 R N 0.542 121.007 120.500 -0.060 0.000 2.091 321 R HA -0.084 4.256 4.340 -0.000 0.000 0.238 321 R C 2.415 178.738 176.300 0.037 0.000 1.136 321 R CA 0.816 56.884 56.100 -0.053 0.000 0.959 321 R CB -0.178 30.067 30.300 -0.093 0.000 0.856 321 R HN 0.174 nan 8.270 nan 0.000 0.437 322 L N 0.124 121.376 121.223 0.049 0.000 2.109 322 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 322 L C 2.467 179.402 176.870 0.107 0.000 1.086 322 L CA 1.181 56.062 54.840 0.068 0.000 0.760 322 L CB -0.473 41.614 42.059 0.047 0.000 0.910 322 L HN 0.227 nan 8.230 nan 0.000 0.437 323 E N 0.982 121.269 120.200 0.145 0.000 2.153 323 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 323 E C 2.064 178.785 176.600 0.202 0.000 0.988 323 E CA 1.479 57.976 56.400 0.160 0.000 0.811 323 E CB -0.310 29.509 29.700 0.199 0.000 0.746 323 E HN 0.326 nan 8.360 nan 0.000 0.466 324 G N 0.532 109.528 108.800 0.326 0.000 2.404 324 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.215 324 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.215 324 G C 1.607 176.641 174.900 0.224 0.000 1.174 324 G CA 0.857 46.149 45.100 0.320 0.000 0.780 324 G HN 0.314 nan 8.290 nan 0.000 0.537 325 L N -0.426 120.911 121.223 0.191 0.000 2.109 325 L HA 0.049 4.389 4.340 -0.000 0.000 0.207 325 L C 2.659 179.647 176.870 0.198 0.000 1.086 325 L CA 0.311 55.286 54.840 0.226 0.000 0.760 325 L CB -0.321 41.833 42.059 0.158 0.000 0.910 325 L HN 0.217 nan 8.230 nan 0.000 0.437 326 L N 0.219 121.518 121.223 0.126 0.000 2.027 326 L HA -0.111 4.229 4.340 -0.000 0.000 0.206 326 L C 2.637 179.544 176.870 0.061 0.000 1.074 326 L CA 2.020 56.903 54.840 0.071 0.000 0.745 326 L CB -0.727 41.363 42.059 0.052 0.000 0.898 326 L HN 0.131 nan 8.230 nan 0.000 0.433 327 A N -0.967 121.901 122.820 0.080 0.000 1.940 327 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 327 A C 2.238 179.888 177.584 0.110 0.000 1.176 327 A CA 1.867 53.938 52.037 0.055 0.000 0.631 327 A CB -1.185 17.824 19.000 0.015 0.000 0.814 327 A HN 0.568 nan 8.150 nan 0.000 0.446 328 F N 0.435 120.393 119.950 0.013 0.000 2.407 328 F HA 0.008 4.535 4.527 -0.000 0.000 0.299 328 F C 1.990 177.798 175.800 0.012 0.000 1.097 328 F CA 1.561 59.571 58.000 0.016 0.000 1.422 328 F CB -0.019 38.999 39.000 0.030 0.000 1.067 328 F HN 0.139 nan 8.300 nan 0.000 0.539 329 K N 1.245 121.560 120.400 -0.142 0.000 2.005 329 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 329 K C 1.492 177.987 176.600 -0.175 0.000 1.044 329 K CA 1.784 57.934 56.287 -0.227 0.000 0.942 329 K CB -0.554 31.896 32.500 -0.085 0.000 0.727 329 K HN 0.353 nan 8.250 nan 0.000 0.439 330 E N 1.344 121.493 120.200 -0.086 0.000 2.526 330 E HA -0.031 4.319 4.350 -0.000 0.000 0.198 330 E C -0.364 176.199 176.600 -0.062 0.000 1.091 330 E CA -0.031 56.330 56.400 -0.064 0.000 0.880 330 E CB 0.147 29.826 29.700 -0.035 0.000 0.873 330 E HN 0.132 nan 8.360 nan 0.000 0.527 331 K N 0.640 120.990 120.400 -0.083 0.000 3.148 331 K HA -0.221 4.099 4.320 -0.000 0.000 0.267 331 K C -0.285 176.312 176.600 -0.005 0.000 0.996 331 K CA 0.961 57.220 56.287 -0.046 0.000 0.737 331 K CB -1.827 30.637 32.500 -0.061 0.000 1.308 331 K HN 0.475 nan 8.250 nan 0.000 0.470 332 R N -1.676 118.827 120.500 0.006 0.000 2.867 332 R HA 0.650 4.990 4.340 -0.000 0.000 0.268 332 R C -2.927 173.374 176.300 0.001 0.000 1.014 332 R CA -2.205 53.895 56.100 -0.000 0.000 0.946 332 R CB 1.275 31.565 30.300 -0.016 0.000 1.208 332 R HN -0.285 nan 8.270 nan 0.000 0.477 333 P HA 0.204 nan 4.420 nan 0.000 0.271 333 P C -2.411 174.822 177.300 -0.111 0.000 1.220 333 P CA -0.984 62.090 63.100 -0.044 0.000 0.768 333 P CB 0.276 31.952 31.700 -0.039 0.000 0.848 334 P HA 0.140 nan 4.420 nan 0.000 0.266 334 P C -0.296 176.693 177.300 -0.518 0.000 1.195 334 P CA 0.266 63.099 63.100 -0.446 0.000 0.768 334 P CB 0.604 31.873 31.700 -0.717 0.000 0.838 335 R N 2.750 122.960 120.500 -0.484 0.000 2.564 335 R HA 0.261 4.601 4.340 -0.000 0.000 0.282 335 R C -0.458 175.722 176.300 -0.200 0.000 1.573 335 R CA -0.431 55.501 56.100 -0.281 0.000 1.588 335 R CB 0.238 30.462 30.300 -0.126 0.000 1.154 335 R HN 0.563 nan 8.270 nan 0.000 0.606 336 Y N 0.781 121.090 120.300 0.014 0.000 2.326 336 Y HA 0.105 4.655 4.550 0.000 0.000 0.333 336 Y C 1.445 177.351 175.900 0.010 0.000 1.240 336 Y CA -0.154 57.952 58.100 0.010 0.000 1.365 336 Y CB 1.091 39.556 38.460 0.007 0.000 1.289 336 Y HN 0.115 nan 8.280 nan 0.000 0.548 337 K N 0.908 121.418 120.400 0.184 0.000 2.520 337 K HA 0.211 4.531 4.320 -0.000 0.000 0.206 337 K C 0.285 176.928 176.600 0.072 0.000 1.122 337 K CA 0.338 56.685 56.287 0.099 0.000 1.045 337 K CB 1.158 33.698 32.500 0.066 0.000 0.932 337 K HN 1.008 nan 8.250 nan 0.000 0.571 338 G N 2.314 111.156 108.800 0.070 0.000 2.291 338 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.271 338 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.271 338 G C -0.441 174.463 174.900 0.007 0.000 1.099 338 G CA 0.366 45.480 45.100 0.023 0.000 0.919 338 G HN 0.361 nan 8.290 nan 0.000 0.496 339 E N 0.000 120.203 120.200 0.004 0.000 2.725 339 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 339 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 339 E CB 0.000 29.707 29.700 0.011 0.000 0.812 339 E HN 0.000 nan 8.360 nan 0.000 0.440