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 1s2b_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVESNWGGAI LIGSDFDTVS ATANVPSASG GSSAAGTAWV GIDGDTcQTA DATA SEQUENCE ILQTGFDWYG DGTYDAWYEW XXEVSXXXXX ITISEGDSIQ MSVTATSDTS DATA SEQUENCE GSATLENLTT GQKVSKSFSN ESSGSLcRTN AEFIIEDFEE cNSNGSDcEF DATA SEQUENCE VPFASFSPAV EFTDCSVTSD GESVSLDDAQ ITQVIINNQD VTDcSVSGTT DATA SEQUENCE VScSYV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.667 174.700 -0.055 0.000 1.109 1 T CA 0.000 62.103 62.100 0.005 0.000 1.349 1 T CB 0.000 68.868 68.868 0.000 0.000 0.612 2 V N 3.872 123.722 119.914 -0.106 0.000 2.368 2 V HA 0.255 4.375 4.120 -0.000 0.000 0.266 2 V C 1.129 177.055 176.094 -0.280 0.000 1.045 2 V CA -0.019 62.091 62.300 -0.317 0.000 0.899 2 V CB 1.159 32.508 31.823 -0.790 0.000 1.006 2 V HN 0.899 nan 8.190 nan 0.000 0.470 3 E N 2.227 122.301 120.200 -0.210 0.000 2.216 3 E HA 0.074 4.424 4.350 -0.000 0.000 0.192 3 E C 0.729 177.229 176.600 -0.166 0.000 0.973 3 E CA 0.389 56.702 56.400 -0.145 0.000 0.851 3 E CB 0.530 30.172 29.700 -0.097 0.000 0.804 3 E HN 0.585 nan 8.360 nan 0.000 0.477 4 S N 0.291 115.864 115.700 -0.211 0.000 2.677 4 S HA 0.155 4.625 4.470 -0.000 0.000 0.283 4 S C -0.339 174.128 174.600 -0.222 0.000 1.159 4 S CA -0.826 57.270 58.200 -0.172 0.000 1.001 4 S CB 0.515 63.653 63.200 -0.104 0.000 1.032 4 S HN 0.285 nan 8.310 nan 0.000 0.487 5 N N 3.172 121.771 118.700 -0.168 0.000 2.236 5 N HA 0.079 4.819 4.740 -0.000 0.000 0.196 5 N C -0.687 174.987 175.510 0.273 0.000 1.114 5 N CA -0.084 52.912 53.050 -0.089 0.000 0.859 5 N CB 0.075 38.521 38.487 -0.069 0.000 0.982 5 N HN 0.465 nan 8.380 nan 0.000 0.493 6 W N 0.916 122.190 121.300 -0.044 0.000 2.573 6 W HA 0.736 5.396 4.660 -0.000 0.000 0.326 6 W C 0.170 176.674 176.519 -0.025 0.000 1.049 6 W CA -0.774 56.574 57.345 0.005 0.000 1.220 6 W CB 1.780 31.259 29.460 0.030 0.000 1.373 6 W HN 0.015 nan 8.180 nan 0.000 0.507 7 G N 0.834 109.741 108.800 0.177 0.000 2.643 7 G HA2 0.699 4.659 3.960 -0.000 0.000 0.305 7 G HA3 0.699 4.659 3.960 -0.000 0.000 0.305 7 G C -0.379 174.561 174.900 0.068 0.000 1.387 7 G CA 0.038 45.214 45.100 0.127 0.000 0.982 7 G HN 0.981 nan 8.290 nan 0.000 0.501 8 G N -0.322 108.516 108.800 0.062 0.000 2.291 8 G HA2 0.556 4.516 3.960 -0.000 0.000 0.249 8 G HA3 0.556 4.516 3.960 -0.000 0.000 0.249 8 G C -0.860 174.041 174.900 0.003 0.000 1.340 8 G CA 0.135 45.241 45.100 0.009 0.000 1.017 8 G HN 1.948 nan 8.290 nan 0.000 0.470 9 A N -0.428 122.370 122.820 -0.037 0.000 2.342 9 A HA 0.858 5.178 4.320 -0.000 0.000 0.323 9 A C -0.544 177.052 177.584 0.020 0.000 1.125 9 A CA -0.524 51.517 52.037 0.007 0.000 0.785 9 A CB 0.845 19.841 19.000 -0.006 0.000 1.221 9 A HN 1.066 nan 8.150 nan 0.000 0.463 10 I N 2.875 123.472 120.570 0.044 0.000 2.447 10 I HA 0.315 4.485 4.170 -0.000 0.000 0.287 10 I C -0.858 175.292 176.117 0.055 0.000 1.023 10 I CA -0.252 61.077 61.300 0.048 0.000 1.083 10 I CB 1.707 39.773 38.000 0.109 0.000 1.245 10 I HN 0.487 nan 8.210 nan 0.000 0.434 11 L N 6.781 128.019 121.223 0.024 0.000 2.309 11 L HA 0.587 4.927 4.340 -0.000 0.000 0.282 11 L C -0.441 176.536 176.870 0.179 0.000 1.036 11 L CA -0.581 54.304 54.840 0.075 0.000 0.806 11 L CB 1.789 43.859 42.059 0.018 0.000 1.220 11 L HN 0.459 nan 8.230 nan 0.000 0.429 12 I N 1.977 122.695 120.570 0.247 0.000 2.433 12 I HA 0.684 4.854 4.170 -0.000 0.000 0.292 12 I C 0.408 176.685 176.117 0.267 0.000 1.001 12 I CA -0.152 61.314 61.300 0.277 0.000 1.119 12 I CB 1.862 39.948 38.000 0.143 0.000 1.289 12 I HN 0.782 nan 8.210 nan 0.000 0.438 13 G N 3.916 112.804 108.800 0.148 0.000 2.619 13 G HA2 0.568 4.528 3.960 -0.000 0.000 0.146 13 G HA3 0.568 4.528 3.960 -0.000 0.000 0.146 13 G C -1.398 173.217 174.900 -0.475 0.000 1.192 13 G CA -0.002 44.965 45.100 -0.220 0.000 1.063 13 G HN 0.644 nan 8.290 nan 0.000 0.538 14 S N -1.024 114.235 115.700 -0.734 0.000 2.570 14 S HA 0.544 5.014 4.470 -0.000 0.000 0.270 14 S C -1.007 173.270 174.600 -0.538 0.000 1.149 14 S CA 0.312 58.201 58.200 -0.518 0.000 0.837 14 S CB 2.191 65.244 63.200 -0.245 0.000 1.124 14 S HN 0.993 nan 8.310 nan 0.000 0.465 15 D N -0.084 120.141 120.400 -0.293 0.000 2.751 15 D HA -0.150 4.490 4.640 -0.000 0.000 0.233 15 D C -0.764 175.490 176.300 -0.077 0.000 1.149 15 D CA 0.957 54.873 54.000 -0.140 0.000 0.682 15 D CB -1.704 39.040 40.800 -0.094 0.000 1.068 15 D HN 0.597 nan 8.370 nan 0.000 0.429 16 F N 0.568 120.524 119.950 0.009 0.000 2.538 16 F HA 0.019 4.546 4.527 -0.000 0.000 0.371 16 F C 1.928 177.733 175.800 0.009 0.000 1.087 16 F CA -0.059 57.945 58.000 0.007 0.000 1.250 16 F CB 0.697 39.693 39.000 -0.006 0.000 1.110 16 F HN -0.158 nan 8.300 nan 0.000 0.570 17 D N 0.903 121.441 120.400 0.231 0.000 3.012 17 D HA 0.073 4.713 4.640 -0.000 0.000 0.284 17 D C 0.201 176.561 176.300 0.101 0.000 1.259 17 D CA 0.933 55.014 54.000 0.135 0.000 1.036 17 D CB 0.158 41.022 40.800 0.107 0.000 1.167 17 D HN 0.340 nan 8.370 nan 0.000 0.429 18 T N 1.134 115.740 114.554 0.087 0.000 2.841 18 T HA 0.560 4.909 4.350 -0.000 0.000 0.283 18 T C -0.425 174.286 174.700 0.018 0.000 1.000 18 T CA -0.554 61.577 62.100 0.052 0.000 0.977 18 T CB 2.838 71.742 68.868 0.060 0.000 0.979 18 T HN -0.254 nan 8.240 nan 0.000 0.446 19 V N 3.283 123.180 119.914 -0.028 0.000 2.483 19 V HA 0.798 4.918 4.120 -0.000 0.000 0.297 19 V C -0.313 175.765 176.094 -0.026 0.000 1.027 19 V CA -0.690 61.556 62.300 -0.090 0.000 0.855 19 V CB 1.484 33.125 31.823 -0.304 0.000 0.995 19 V HN 1.105 nan 8.190 nan 0.000 0.424 20 S N 3.265 119.028 115.700 0.104 0.000 2.570 20 S HA 1.015 5.485 4.470 -0.000 0.000 0.270 20 S C -0.754 174.024 174.600 0.296 0.000 1.149 20 S CA -0.128 58.163 58.200 0.153 0.000 0.837 20 S CB 2.525 65.787 63.200 0.105 0.000 1.124 20 S HN 1.939 nan 8.310 nan 0.000 0.465 21 A N 0.673 123.658 122.820 0.275 0.000 2.544 21 A HA 0.783 5.103 4.320 -0.000 0.000 0.291 21 A C -0.891 176.831 177.584 0.231 0.000 1.055 21 A CA -0.785 51.422 52.037 0.284 0.000 0.651 21 A CB 0.985 20.260 19.000 0.458 0.000 1.296 21 A HN 0.942 nan 8.150 nan 0.000 0.431 22 T N 1.038 115.694 114.554 0.170 0.000 2.797 22 T HA 0.724 5.073 4.350 -0.000 0.000 0.279 22 T C -0.134 174.612 174.700 0.077 0.000 0.991 22 T CA 0.399 62.562 62.100 0.104 0.000 0.979 22 T CB 1.379 70.275 68.868 0.045 0.000 0.943 22 T HN 1.648 nan 8.240 nan 0.000 0.444 23 A N 3.504 126.352 122.820 0.047 0.000 2.401 23 A HA 0.756 5.076 4.320 -0.000 0.000 0.310 23 A C -0.158 177.399 177.584 -0.046 0.000 1.075 23 A CA -1.190 50.813 52.037 -0.057 0.000 0.746 23 A CB 0.755 19.677 19.000 -0.129 0.000 1.277 23 A HN 0.954 nan 8.150 nan 0.000 0.425 24 N N 0.174 118.820 118.700 -0.089 0.000 2.524 24 N HA 0.458 5.197 4.740 -0.000 0.000 0.283 24 N C -0.855 174.597 175.510 -0.097 0.000 1.142 24 N CA -0.625 52.357 53.050 -0.113 0.000 0.984 24 N CB 1.467 39.891 38.487 -0.105 0.000 1.155 24 N HN 0.213 nan 8.380 nan 0.000 0.467 25 V N 2.444 122.227 119.914 -0.217 0.000 2.432 25 V HA 0.355 4.475 4.120 -0.000 0.000 0.271 25 V C -1.582 174.409 176.094 -0.173 0.000 1.046 25 V CA -1.220 60.936 62.300 -0.240 0.000 0.945 25 V CB 0.533 32.018 31.823 -0.563 0.000 0.992 25 V HN 0.839 nan 8.190 nan 0.000 0.471 26 P HA 0.251 nan 4.420 nan 0.000 0.281 26 P C -0.507 176.768 177.300 -0.041 0.000 1.281 26 P CA -0.502 62.479 63.100 -0.197 0.000 0.811 26 P CB 1.394 32.828 31.700 -0.445 0.000 1.154 27 S N -0.740 114.943 115.700 -0.029 0.000 2.554 27 S HA 0.632 5.102 4.470 -0.000 0.000 0.278 27 S C -0.443 174.132 174.600 -0.042 0.000 1.242 27 S CA -0.469 57.754 58.200 0.040 0.000 1.051 27 S CB -0.421 62.789 63.200 0.017 0.000 0.986 27 S HN 0.633 nan 8.310 nan 0.000 0.502 28 A N 2.934 125.747 122.820 -0.012 0.000 2.423 28 A HA 0.878 5.198 4.320 -0.000 0.000 0.304 28 A C -0.279 177.294 177.584 -0.019 0.000 1.104 28 A CA -0.664 51.357 52.037 -0.027 0.000 0.757 28 A CB 1.907 20.978 19.000 0.118 0.000 1.313 28 A HN 0.871 nan 8.150 nan 0.000 0.423 29 S N -1.348 114.323 115.700 -0.047 0.000 2.671 29 S HA 0.719 5.189 4.470 -0.000 0.000 0.277 29 S C 0.261 174.837 174.600 -0.040 0.000 1.165 29 S CA 0.658 58.834 58.200 -0.040 0.000 0.822 29 S CB 1.415 64.578 63.200 -0.062 0.000 1.150 29 S HN 2.620 nan 8.310 nan 0.000 0.479 30 G N 0.014 108.806 108.800 -0.015 0.000 2.205 30 G HA2 0.376 4.336 3.960 -0.000 0.000 0.180 30 G HA3 0.376 4.336 3.960 -0.000 0.000 0.180 30 G C 1.151 176.068 174.900 0.028 0.000 1.004 30 G CA 0.425 45.526 45.100 0.002 0.000 0.670 30 G HN 2.128 nan 8.290 nan 0.000 0.496 31 G N -1.095 107.724 108.800 0.033 0.000 2.570 31 G HA2 0.376 4.336 3.960 -0.000 0.000 0.686 31 G HA3 0.376 4.336 3.960 -0.000 0.000 0.686 31 G C 0.954 175.893 174.900 0.065 0.000 1.257 31 G CA 0.806 45.931 45.100 0.042 0.000 0.846 31 G HN 1.781 nan 8.290 nan 0.000 0.627 32 S N -0.864 114.871 115.700 0.058 0.000 2.419 32 S HA -0.030 4.440 4.470 -0.000 0.000 0.233 32 S C 2.188 176.856 174.600 0.114 0.000 1.016 32 S CA 2.172 60.414 58.200 0.070 0.000 0.974 32 S CB -0.061 63.153 63.200 0.024 0.000 0.786 32 S HN 1.192 nan 8.310 nan 0.000 0.492 33 S N 1.443 117.200 115.700 0.095 0.000 2.527 33 S HA 0.496 4.966 4.470 -0.000 0.000 0.222 33 S C 0.853 175.524 174.600 0.119 0.000 0.985 33 S CA 0.290 58.556 58.200 0.108 0.000 0.921 33 S CB -0.200 63.042 63.200 0.069 0.000 0.772 33 S HN 0.780 nan 8.310 nan 0.000 0.529 34 A N 1.277 124.163 122.820 0.110 0.000 2.331 34 A HA 0.809 5.129 4.320 -0.000 0.000 0.283 34 A C 0.162 177.783 177.584 0.062 0.000 1.142 34 A CA -0.144 51.937 52.037 0.073 0.000 0.812 34 A CB 0.476 19.509 19.000 0.057 0.000 1.074 34 A HN 0.441 nan 8.150 nan 0.000 0.497 35 A N 0.992 123.772 122.820 -0.067 0.000 2.568 35 A HA 0.990 5.309 4.320 -0.000 0.000 0.291 35 A C -0.153 177.224 177.584 -0.345 0.000 1.159 35 A CA -0.167 51.719 52.037 -0.252 0.000 0.679 35 A CB 1.134 19.932 19.000 -0.337 0.000 1.285 35 A HN 2.380 nan 8.150 nan 0.000 0.428 36 G N -1.538 106.858 108.800 -0.674 0.000 2.601 36 G HA2 0.669 4.629 3.960 -0.000 0.000 0.291 36 G HA3 0.669 4.629 3.960 -0.000 0.000 0.291 36 G C -1.177 172.920 174.900 -1.340 0.000 1.456 36 G CA 0.448 45.114 45.100 -0.724 0.000 0.804 36 G HN 1.388 nan 8.290 nan 0.000 0.499 37 T N -1.438 112.623 114.554 -0.820 0.000 2.900 37 T HA 0.783 5.133 4.350 -0.000 0.000 0.303 37 T C -1.057 173.426 174.700 -0.362 0.000 1.142 37 T CA 0.349 62.042 62.100 -0.679 0.000 1.007 37 T CB 1.562 70.440 68.868 0.017 0.000 1.156 37 T HN 1.842 nan 8.240 nan 0.000 0.490 38 A N 4.320 126.911 122.820 -0.382 0.000 2.343 38 A HA 0.869 5.189 4.320 -0.000 0.000 0.308 38 A C -1.025 176.543 177.584 -0.027 0.000 1.092 38 A CA -0.775 51.156 52.037 -0.178 0.000 0.751 38 A CB 0.980 19.747 19.000 -0.387 0.000 1.203 38 A HN 0.818 nan 8.150 nan 0.000 0.452 39 W N 1.094 122.430 121.300 0.059 0.000 3.074 39 W HA 0.636 5.296 4.660 -0.000 0.000 0.332 39 W C -1.568 174.892 176.519 -0.099 0.000 1.253 39 W CA -0.688 56.626 57.345 -0.052 0.000 1.180 39 W CB 0.745 30.157 29.460 -0.079 0.000 1.445 39 W HN 0.993 nan 8.180 nan 0.000 0.573 40 V N -0.214 119.809 119.914 0.182 0.000 2.864 40 V HA 1.076 5.196 4.120 -0.000 0.000 0.314 40 V C -0.281 175.872 176.094 0.099 0.000 1.073 40 V CA -0.017 62.182 62.300 -0.168 0.000 0.956 40 V CB 1.185 32.865 31.823 -0.239 0.000 1.023 40 V HN 1.377 nan 8.190 nan 0.000 0.435 41 G N 2.081 110.829 108.800 -0.088 0.000 2.495 41 G HA2 0.645 4.605 3.960 -0.000 0.000 0.294 41 G HA3 0.645 4.605 3.960 -0.000 0.000 0.294 41 G C -1.922 172.906 174.900 -0.120 0.000 1.397 41 G CA -0.812 44.300 45.100 0.019 0.000 0.790 41 G HN 0.891 nan 8.290 nan 0.000 0.486 42 I N 1.029 121.537 120.570 -0.104 0.000 2.498 42 I HA 0.423 4.593 4.170 -0.000 0.000 0.290 42 I C -0.666 175.413 176.117 -0.064 0.000 1.032 42 I CA -0.363 60.871 61.300 -0.110 0.000 1.073 42 I CB 2.041 39.972 38.000 -0.114 0.000 1.251 42 I HN 0.599 nan 8.210 nan 0.000 0.426 43 D N 3.717 124.128 120.400 0.018 0.000 5.703 43 D HA -0.148 4.492 4.640 -0.000 0.000 0.317 43 D C 0.754 177.132 176.300 0.130 0.000 2.508 43 D CA 1.663 55.696 54.000 0.055 0.000 1.333 43 D CB -0.603 40.182 40.800 -0.025 0.000 1.145 43 D HN 1.084 nan 8.370 nan 0.000 1.293 44 G N -0.864 108.008 108.800 0.120 0.000 2.218 44 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 44 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 44 G C 0.485 175.475 174.900 0.151 0.000 0.994 44 G CA 1.247 46.462 45.100 0.193 0.000 0.637 44 G HN 0.741 nan 8.290 nan 0.000 0.505 45 D N 0.358 120.841 120.400 0.139 0.000 2.541 45 D HA 0.104 4.744 4.640 -0.000 0.000 0.261 45 D C 2.736 179.036 176.300 0.001 0.000 1.415 45 D CA 2.550 56.568 54.000 0.031 0.000 1.059 45 D CB -0.519 40.348 40.800 0.112 0.000 0.971 45 D HN 0.384 nan 8.370 nan 0.000 0.308 46 T N -1.729 112.844 114.554 0.032 0.000 3.023 46 T HA -0.017 4.332 4.350 -0.000 0.000 0.266 46 T C 1.393 176.104 174.700 0.019 0.000 1.093 46 T CA 0.188 62.299 62.100 0.018 0.000 1.129 46 T CB -0.845 68.041 68.868 0.031 0.000 0.899 46 T HN 0.227 nan 8.240 nan 0.000 0.491 47 c N 2.926 121.546 118.600 0.034 0.000 2.200 47 c HA 0.458 5.028 4.570 -0.000 0.000 0.328 47 c C 0.990 175.088 174.090 0.015 0.000 1.148 47 c CA -0.711 55.633 56.329 0.025 0.000 1.624 47 c CB -0.872 41.658 42.510 0.033 0.000 2.167 47 c HN 0.571 nan 8.230 nan 0.000 0.484 48 Q N 2.629 122.431 119.800 0.003 0.000 2.201 48 Q HA 0.058 4.398 4.340 -0.000 0.000 0.217 48 Q C 1.530 177.529 176.000 -0.001 0.000 0.860 48 Q CA 0.336 56.137 55.803 -0.003 0.000 0.984 48 Q CB 0.455 29.184 28.738 -0.014 0.000 1.095 48 Q HN 0.972 nan 8.270 nan 0.000 0.477 49 T N -3.202 111.353 114.554 0.002 0.000 3.037 49 T HA 0.494 4.844 4.350 -0.000 0.000 0.251 49 T C 0.638 175.345 174.700 0.012 0.000 1.079 49 T CA 0.366 62.474 62.100 0.013 0.000 1.067 49 T CB 0.487 69.371 68.868 0.026 0.000 0.948 49 T HN 0.190 nan 8.240 nan 0.000 0.496 50 A N 0.336 123.137 122.820 -0.031 0.000 2.544 50 A HA 0.678 4.998 4.320 -0.000 0.000 0.291 50 A C -2.157 175.313 177.584 -0.189 0.000 1.055 50 A CA -0.804 51.171 52.037 -0.103 0.000 0.651 50 A CB 1.066 19.996 19.000 -0.116 0.000 1.296 50 A HN 0.290 nan 8.150 nan 0.000 0.431 51 I N 1.188 121.571 120.570 -0.312 0.000 2.627 51 I HA 0.402 4.572 4.170 -0.000 0.000 0.288 51 I C -1.767 174.062 176.117 -0.480 0.000 1.202 51 I CA -0.536 60.586 61.300 -0.296 0.000 1.050 51 I CB 1.425 39.342 38.000 -0.139 0.000 1.264 51 I HN 0.752 nan 8.210 nan 0.000 0.429 52 L N 8.528 129.437 121.223 -0.523 0.000 2.265 52 L HA 0.489 4.829 4.340 -0.000 0.000 0.289 52 L C -0.674 176.054 176.870 -0.238 0.000 1.033 52 L CA -0.177 54.347 54.840 -0.526 0.000 0.814 52 L CB 0.827 42.518 42.059 -0.613 0.000 1.203 52 L HN 0.724 nan 8.230 nan 0.000 0.423 53 Q N 2.930 122.651 119.800 -0.131 0.000 2.462 53 Q HA 0.620 4.960 4.340 -0.000 0.000 0.285 53 Q C -1.418 174.626 176.000 0.074 0.000 1.035 53 Q CA -0.894 54.881 55.803 -0.046 0.000 0.799 53 Q CB 2.682 31.232 28.738 -0.313 0.000 1.452 53 Q HN 0.377 nan 8.270 nan 0.000 0.404 54 T N -0.642 113.872 114.554 -0.068 0.000 3.012 54 T HA 0.787 5.137 4.350 -0.000 0.000 0.330 54 T C -0.997 173.334 174.700 -0.614 0.000 1.321 54 T CA 0.371 62.262 62.100 -0.349 0.000 1.067 54 T CB 1.679 70.517 68.868 -0.050 0.000 1.235 54 T HN 1.104 nan 8.240 nan 0.000 0.479 55 G N 2.235 110.255 108.800 -1.299 0.000 2.435 55 G HA2 0.635 4.595 3.960 -0.000 0.000 0.296 55 G HA3 0.635 4.595 3.960 -0.000 0.000 0.296 55 G C -1.927 172.483 174.900 -0.818 0.000 1.240 55 G CA -0.309 44.327 45.100 -0.774 0.000 0.872 55 G HN 1.040 nan 8.290 nan 0.000 0.480 56 F N -0.739 119.008 119.950 -0.339 0.000 2.613 56 F HA 0.852 5.379 4.527 -0.000 0.000 0.314 56 F C -1.321 174.575 175.800 0.160 0.000 1.075 56 F CA -1.390 56.566 58.000 -0.074 0.000 0.945 56 F CB 1.794 40.807 39.000 0.022 0.000 1.310 56 F HN 0.318 nan 8.300 nan 0.000 0.467 57 D N 0.517 121.134 120.400 0.362 0.000 2.350 57 D HA 0.432 5.072 4.640 -0.000 0.000 0.238 57 D C -1.559 174.892 176.300 0.251 0.000 0.989 57 D CA 0.135 54.128 54.000 -0.011 0.000 0.921 57 D CB 2.143 42.842 40.800 -0.168 0.000 1.297 57 D HN 0.758 nan 8.370 nan 0.000 0.490 58 W N 0.081 121.394 121.300 0.022 0.000 2.883 58 W HA 0.647 5.307 4.660 0.000 0.000 0.335 58 W C -1.766 174.550 176.519 -0.340 0.000 1.083 58 W CA -1.140 56.210 57.345 0.009 0.000 1.233 58 W CB 0.154 29.738 29.460 0.207 0.000 1.412 58 W HN 0.140 nan 8.180 nan 0.000 0.490 59 Y N 1.386 121.750 120.300 0.106 0.000 2.509 59 Y HA 0.548 5.098 4.550 -0.000 0.000 0.341 59 Y C 1.416 177.339 175.900 0.039 0.000 1.038 59 Y CA -0.727 57.417 58.100 0.073 0.000 1.089 59 Y CB 2.265 40.744 38.460 0.033 0.000 1.241 59 Y HN 0.823 nan 8.280 nan 0.000 0.468 60 G N 0.087 109.000 108.800 0.189 0.000 2.586 60 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.215 60 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.215 60 G C 0.563 175.500 174.900 0.062 0.000 1.128 60 G CA 0.962 46.119 45.100 0.096 0.000 0.774 60 G HN 0.748 nan 8.290 nan 0.000 0.543 61 D N -1.234 119.211 120.400 0.075 0.000 2.358 61 D HA 0.245 4.885 4.640 -0.000 0.000 0.224 61 D C 1.576 177.874 176.300 -0.003 0.000 1.123 61 D CA 0.099 54.117 54.000 0.029 0.000 0.833 61 D CB -0.443 40.370 40.800 0.021 0.000 0.946 61 D HN 0.338 nan 8.370 nan 0.000 0.505 62 G N 0.264 109.041 108.800 -0.038 0.000 2.179 62 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.260 62 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.260 62 G C 0.510 175.264 174.900 -0.243 0.000 0.977 62 G CA 0.609 45.644 45.100 -0.108 0.000 0.641 62 G HN 0.777 nan 8.290 nan 0.000 0.533 63 T N -1.736 112.708 114.554 -0.183 0.000 2.902 63 T HA 0.762 5.112 4.350 -0.000 0.000 0.280 63 T C -0.283 174.309 174.700 -0.179 0.000 0.992 63 T CA -0.465 61.567 62.100 -0.114 0.000 1.015 63 T CB 2.212 71.069 68.868 -0.018 0.000 1.044 63 T HN 0.521 nan 8.240 nan 0.000 0.520 64 Y N -0.513 119.987 120.300 0.334 0.000 2.644 64 Y HA 0.613 5.162 4.550 -0.000 0.000 0.338 64 Y C -0.784 175.318 175.900 0.337 0.000 1.119 64 Y CA -0.987 57.350 58.100 0.395 0.000 1.060 64 Y CB 2.081 40.711 38.460 0.284 0.000 1.294 64 Y HN 1.058 nan 8.280 nan 0.000 0.472 65 D N -0.148 120.580 120.400 0.546 0.000 2.653 65 D HA 0.690 5.330 4.640 -0.000 0.000 0.258 65 D C -1.671 174.855 176.300 0.377 0.000 1.252 65 D CA -0.761 53.472 54.000 0.388 0.000 0.777 65 D CB 1.148 42.163 40.800 0.358 0.000 1.339 65 D HN 0.760 nan 8.370 nan 0.000 0.422 66 A N 0.281 123.267 122.820 0.277 0.000 2.384 66 A HA 0.936 5.256 4.320 -0.000 0.000 0.312 66 A C -1.161 176.564 177.584 0.234 0.000 1.113 66 A CA -0.830 51.314 52.037 0.178 0.000 0.779 66 A CB 1.454 20.513 19.000 0.098 0.000 1.307 66 A HN 0.831 nan 8.150 nan 0.000 0.436 67 W N -0.662 120.707 121.300 0.115 0.000 2.937 67 W HA 0.629 5.289 4.660 -0.000 0.000 0.360 67 W C -2.252 174.342 176.519 0.125 0.000 1.215 67 W CA -0.920 56.448 57.345 0.038 0.000 1.183 67 W CB 0.572 29.968 29.460 -0.107 0.000 1.458 67 W HN 1.078 nan 8.180 nan 0.000 0.574 68 Y N -0.370 120.201 120.300 0.452 0.000 2.625 68 Y HA 0.800 5.350 4.550 -0.000 0.000 0.338 68 Y C -1.321 174.858 175.900 0.466 0.000 1.123 68 Y CA -1.500 56.821 58.100 0.368 0.000 1.046 68 Y CB 2.209 40.841 38.460 0.287 0.000 1.299 68 Y HN 0.655 nan 8.280 nan 0.000 0.464 69 E N 1.882 122.353 120.200 0.453 0.000 2.400 69 E HA 0.275 4.625 4.350 -0.000 0.000 0.285 69 E C -2.346 174.315 176.600 0.102 0.000 1.005 69 E CA -0.658 55.866 56.400 0.207 0.000 0.816 69 E CB 1.936 31.637 29.700 0.002 0.000 1.220 69 E HN 0.783 nan 8.360 nan 0.000 0.426 74 V N -1.168 118.723 119.914 -0.038 0.000 5.513 74 V HA 1.063 5.183 4.120 -0.000 0.000 0.275 74 V C 1.117 177.299 176.094 0.145 0.000 1.497 74 V CA 0.993 63.363 62.300 0.116 0.000 0.708 74 V CB 0.392 32.274 31.823 0.098 0.000 1.382 74 V HN 2.634 nan 8.190 nan 0.000 0.411 82 T N 5.877 120.434 114.554 0.006 0.000 2.824 82 T HA 0.783 5.133 4.350 -0.000 0.000 0.280 82 T C -0.850 173.832 174.700 -0.029 0.000 0.995 82 T CA -0.274 61.835 62.100 0.016 0.000 1.009 82 T CB 0.569 69.447 68.868 0.017 0.000 0.955 82 T HN 0.349 nan 8.240 nan 0.000 0.452 83 I N 3.478 124.036 120.570 -0.021 0.000 2.474 83 I HA 0.479 4.649 4.170 -0.000 0.000 0.294 83 I C -0.018 175.970 176.117 -0.215 0.000 1.005 83 I CA -0.706 60.494 61.300 -0.167 0.000 1.113 83 I CB 2.279 40.147 38.000 -0.221 0.000 1.289 83 I HN 0.544 nan 8.210 nan 0.000 0.436 84 S N 3.429 118.928 115.700 -0.336 0.000 2.570 84 S HA 0.276 4.746 4.470 -0.000 0.000 0.286 84 S C -0.625 173.731 174.600 -0.408 0.000 1.099 84 S CA -0.689 57.349 58.200 -0.271 0.000 0.913 84 S CB 2.206 65.352 63.200 -0.091 0.000 1.085 84 S HN 0.553 nan 8.310 nan 0.000 0.480 85 E N 0.766 120.827 120.200 -0.232 0.000 2.529 85 E HA 0.175 4.524 4.350 -0.000 0.000 0.259 85 E C 1.199 177.717 176.600 -0.137 0.000 0.966 85 E CA 1.605 57.924 56.400 -0.135 0.000 0.937 85 E CB 0.328 30.078 29.700 0.084 0.000 0.923 85 E HN 1.037 nan 8.360 nan 0.000 0.468 86 G N 4.611 113.318 108.800 -0.156 0.000 2.241 86 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.244 86 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.244 86 G C 0.083 174.891 174.900 -0.155 0.000 0.998 86 G CA 0.231 45.255 45.100 -0.125 0.000 0.621 86 G HN 0.600 nan 8.290 nan 0.000 0.519 87 D N 0.583 120.852 120.400 -0.219 0.000 2.400 87 D HA 0.450 5.090 4.640 -0.000 0.000 0.238 87 D C 0.419 176.583 176.300 -0.226 0.000 1.157 87 D CA 0.913 54.780 54.000 -0.222 0.000 0.889 87 D CB 1.392 42.022 40.800 -0.283 0.000 1.199 87 D HN 0.194 nan 8.370 nan 0.000 0.436 88 S N 1.558 117.154 115.700 -0.173 0.000 2.448 88 S HA 0.378 4.848 4.470 -0.000 0.000 0.320 88 S C -0.666 173.847 174.600 -0.144 0.000 1.071 88 S CA -0.896 57.221 58.200 -0.139 0.000 1.113 88 S CB -0.084 63.063 63.200 -0.088 0.000 0.972 88 S HN 0.194 nan 8.310 nan 0.000 0.465 89 I N 4.807 125.279 120.570 -0.163 0.000 2.321 89 I HA 0.344 4.514 4.170 -0.000 0.000 0.291 89 I C 0.376 176.490 176.117 -0.004 0.000 0.998 89 I CA -0.388 60.835 61.300 -0.128 0.000 1.227 89 I CB 1.230 39.079 38.000 -0.251 0.000 1.368 89 I HN 0.716 nan 8.210 nan 0.000 0.466 90 Q N 7.094 126.898 119.800 0.005 0.000 2.303 90 Q HA 0.555 4.895 4.340 -0.000 0.000 0.257 90 Q C -1.218 174.822 176.000 0.066 0.000 0.941 90 Q CA -0.440 55.392 55.803 0.048 0.000 0.931 90 Q CB 1.145 29.901 28.738 0.030 0.000 1.215 90 Q HN 0.576 nan 8.270 nan 0.000 0.437 91 M N 2.019 121.686 119.600 0.112 0.000 2.436 91 M HA 0.515 4.995 4.480 -0.000 0.000 0.331 91 M C -0.739 175.613 176.300 0.087 0.000 1.135 91 M CA -0.687 54.673 55.300 0.101 0.000 0.987 91 M CB 2.381 35.068 32.600 0.144 0.000 1.687 91 M HN 0.545 nan 8.290 nan 0.000 0.445 92 S N 1.713 117.448 115.700 0.058 0.000 2.542 92 S HA 0.778 5.248 4.470 -0.000 0.000 0.276 92 S C -1.622 173.007 174.600 0.048 0.000 1.148 92 S CA -0.756 57.473 58.200 0.049 0.000 0.886 92 S CB 1.532 64.764 63.200 0.054 0.000 1.109 92 S HN 0.728 nan 8.310 nan 0.000 0.458 93 V N 1.239 121.172 119.914 0.032 0.000 2.876 93 V HA 0.950 5.070 4.120 -0.000 0.000 0.312 93 V C -0.567 175.557 176.094 0.050 0.000 1.085 93 V CA -0.482 61.850 62.300 0.052 0.000 0.945 93 V CB 1.564 33.393 31.823 0.010 0.000 1.017 93 V HN 0.801 nan 8.190 nan 0.000 0.428 94 T N 2.857 117.466 114.554 0.093 0.000 2.886 94 T HA 0.802 5.152 4.350 -0.000 0.000 0.292 94 T C -0.328 174.448 174.700 0.127 0.000 1.012 94 T CA 0.020 62.177 62.100 0.095 0.000 0.982 94 T CB 1.665 70.593 68.868 0.099 0.000 1.018 94 T HN 1.412 nan 8.240 nan 0.000 0.451 95 A N 1.997 124.881 122.820 0.107 0.000 2.328 95 A HA 0.542 4.862 4.320 -0.000 0.000 0.318 95 A C 1.278 178.942 177.584 0.133 0.000 1.347 95 A CA -0.648 51.467 52.037 0.130 0.000 0.842 95 A CB 0.074 19.114 19.000 0.067 0.000 1.148 95 A HN 0.898 nan 8.150 nan 0.000 0.499 96 T N -0.704 113.942 114.554 0.154 0.000 2.995 96 T HA 0.161 4.511 4.350 -0.000 0.000 0.269 96 T C 0.971 175.737 174.700 0.110 0.000 1.091 96 T CA 1.095 63.266 62.100 0.117 0.000 1.128 96 T CB -0.393 68.541 68.868 0.109 0.000 0.891 96 T HN 1.454 nan 8.240 nan 0.000 0.492 97 S N -0.375 115.410 115.700 0.142 0.000 2.727 97 S HA 0.414 4.884 4.470 -0.000 0.000 0.278 97 S C -0.875 173.825 174.600 0.167 0.000 1.186 97 S CA -0.647 57.629 58.200 0.126 0.000 0.836 97 S CB 1.004 64.269 63.200 0.109 0.000 1.186 97 S HN -0.102 nan 8.310 nan 0.000 0.499 98 D N 0.552 121.039 120.400 0.145 0.000 2.371 98 D HA 0.181 4.821 4.640 -0.000 0.000 0.221 98 D C 0.946 177.421 176.300 0.291 0.000 0.986 98 D CA 1.282 55.382 54.000 0.166 0.000 0.899 98 D CB 0.314 41.180 40.800 0.110 0.000 0.902 98 D HN 0.560 nan 8.370 nan 0.000 0.530 99 T N -1.382 113.346 114.554 0.291 0.000 3.332 99 T HA 0.216 4.566 4.350 -0.000 0.000 0.304 99 T C -0.559 174.196 174.700 0.091 0.000 0.971 99 T CA -0.162 62.098 62.100 0.267 0.000 0.954 99 T CB -0.202 68.728 68.868 0.104 0.000 1.175 99 T HN 0.093 nan 8.240 nan 0.000 0.519 100 S N -1.007 114.865 115.700 0.287 0.000 2.537 100 S HA 0.906 5.376 4.470 -0.000 0.000 0.270 100 S C -0.163 174.681 174.600 0.405 0.000 1.142 100 S CA -0.110 58.204 58.200 0.190 0.000 0.870 100 S CB 1.827 65.091 63.200 0.107 0.000 1.112 100 S HN 0.584 nan 8.310 nan 0.000 0.466 101 G N 0.787 109.856 108.800 0.449 0.000 2.356 101 G HA2 0.686 4.645 3.960 -0.000 0.000 0.281 101 G HA3 0.686 4.645 3.960 -0.000 0.000 0.281 101 G C -0.980 174.223 174.900 0.506 0.000 1.246 101 G CA -0.016 45.351 45.100 0.445 0.000 0.889 101 G HN 2.057 nan 8.290 nan 0.000 0.486 102 S N -1.673 114.295 115.700 0.446 0.000 2.596 102 S HA 0.921 5.391 4.470 -0.000 0.000 0.270 102 S C -0.765 174.047 174.600 0.354 0.000 1.155 102 S CA 0.114 58.545 58.200 0.386 0.000 0.827 102 S CB 1.573 64.861 63.200 0.146 0.000 1.130 102 S HN 2.454 nan 8.310 nan 0.000 0.467 103 A N 0.876 123.868 122.820 0.285 0.000 2.398 103 A HA 0.863 5.183 4.320 -0.000 0.000 0.301 103 A C -0.562 177.058 177.584 0.061 0.000 1.041 103 A CA -0.687 51.476 52.037 0.210 0.000 0.711 103 A CB 1.664 20.880 19.000 0.360 0.000 1.240 103 A HN 0.870 nan 8.150 nan 0.000 0.420 104 T N 1.894 116.478 114.554 0.049 0.000 2.893 104 T HA 0.626 4.976 4.350 -0.000 0.000 0.293 104 T C -1.440 173.271 174.700 0.019 0.000 1.027 104 T CA -0.310 61.798 62.100 0.013 0.000 0.988 104 T CB 1.276 70.151 68.868 0.012 0.000 1.043 104 T HN 0.480 nan 8.240 nan 0.000 0.461 105 L N 2.568 123.795 121.223 0.006 0.000 2.409 105 L HA 0.579 4.919 4.340 -0.000 0.000 0.272 105 L C -0.615 176.251 176.870 -0.007 0.000 0.980 105 L CA -0.383 54.460 54.840 0.005 0.000 0.826 105 L CB 1.826 43.887 42.059 0.003 0.000 1.268 105 L HN 0.727 nan 8.230 nan 0.000 0.407 106 E N 2.911 123.104 120.200 -0.013 0.000 2.244 106 E HA 0.185 4.535 4.350 -0.000 0.000 0.260 106 E C -0.090 176.481 176.600 -0.048 0.000 0.884 106 E CA -0.295 56.090 56.400 -0.025 0.000 0.777 106 E CB 1.063 30.755 29.700 -0.014 0.000 1.197 106 E HN 0.604 nan 8.360 nan 0.000 0.416 107 N N 4.239 122.899 118.700 -0.066 0.000 2.443 107 N HA -0.148 4.592 4.740 -0.000 0.000 0.184 107 N C 1.174 176.630 175.510 -0.090 0.000 1.037 107 N CA 0.795 53.785 53.050 -0.101 0.000 0.896 107 N CB -0.068 38.358 38.487 -0.101 0.000 0.959 107 N HN 0.734 nan 8.380 nan 0.000 0.442 108 L N -0.670 120.517 121.223 -0.060 0.000 5.395 108 L HA -0.396 3.944 4.340 -0.000 0.000 0.420 108 L C 1.877 178.714 176.870 -0.054 0.000 0.997 108 L CA 2.559 57.368 54.840 -0.050 0.000 1.713 108 L CB -1.976 40.053 42.059 -0.049 0.000 1.180 108 L HN 0.212 nan 8.230 nan 0.000 0.614 109 T N -2.046 112.465 114.554 -0.072 0.000 2.851 109 T HA -0.074 4.276 4.350 -0.000 0.000 0.262 109 T C 1.490 176.156 174.700 -0.057 0.000 1.043 109 T CA 1.902 63.961 62.100 -0.068 0.000 1.140 109 T CB -0.253 68.561 68.868 -0.090 0.000 0.872 109 T HN 0.738 nan 8.240 nan 0.000 0.446 110 T N -1.316 113.201 114.554 -0.060 0.000 3.065 110 T HA 0.393 4.743 4.350 -0.000 0.000 0.252 110 T C 1.821 176.500 174.700 -0.036 0.000 1.099 110 T CA 0.790 62.862 62.100 -0.046 0.000 1.063 110 T CB -0.062 68.777 68.868 -0.048 0.000 0.948 110 T HN 0.516 nan 8.240 nan 0.000 0.506 111 G N 1.245 110.023 108.800 -0.037 0.000 2.143 111 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.249 111 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.249 111 G C -0.171 174.714 174.900 -0.026 0.000 0.981 111 G CA 0.161 45.244 45.100 -0.029 0.000 0.665 111 G HN 0.697 nan 8.290 nan 0.000 0.528 112 Q N -0.429 119.353 119.800 -0.030 0.000 2.260 112 Q HA 0.698 5.038 4.340 -0.000 0.000 0.238 112 Q C 0.083 176.068 176.000 -0.024 0.000 0.948 112 Q CA -0.123 55.666 55.803 -0.024 0.000 0.895 112 Q CB 1.332 30.056 28.738 -0.023 0.000 1.218 112 Q HN 0.315 nan 8.270 nan 0.000 0.470 113 K N 0.407 120.795 120.400 -0.019 0.000 2.561 113 K HA 0.408 4.728 4.320 -0.000 0.000 0.254 113 K C -1.692 174.897 176.600 -0.018 0.000 0.942 113 K CA -0.508 55.768 56.287 -0.019 0.000 0.818 113 K CB 1.710 34.199 32.500 -0.018 0.000 1.306 113 K HN 0.514 nan 8.250 nan 0.000 0.435 114 V N -0.678 119.225 119.914 -0.018 0.000 2.864 114 V HA 0.872 4.992 4.120 -0.000 0.000 0.314 114 V C -0.716 175.344 176.094 -0.056 0.000 1.073 114 V CA -0.616 61.667 62.300 -0.029 0.000 0.956 114 V CB 1.647 33.470 31.823 0.000 0.000 1.023 114 V HN 0.698 nan 8.190 nan 0.000 0.435 115 S N 1.621 117.258 115.700 -0.105 0.000 2.556 115 S HA 0.828 5.298 4.470 -0.000 0.000 0.271 115 S C -1.315 173.121 174.600 -0.274 0.000 1.135 115 S CA -0.676 57.438 58.200 -0.143 0.000 0.858 115 S CB 2.001 65.144 63.200 -0.096 0.000 1.114 115 S HN 1.170 nan 8.310 nan 0.000 0.468 116 K N 1.231 121.411 120.400 -0.365 0.000 2.535 116 K HA 0.593 4.913 4.320 -0.000 0.000 0.250 116 K C -1.329 174.902 176.600 -0.615 0.000 0.948 116 K CA -0.278 55.631 56.287 -0.630 0.000 0.796 116 K CB 1.961 33.767 32.500 -1.156 0.000 1.216 116 K HN 0.470 nan 8.250 nan 0.000 0.432 117 S N 4.065 119.430 115.700 -0.559 0.000 2.489 117 S HA 0.742 5.212 4.470 -0.000 0.000 0.291 117 S C -1.140 173.135 174.600 -0.542 0.000 1.151 117 S CA -0.526 57.451 58.200 -0.373 0.000 1.082 117 S CB 0.133 63.223 63.200 -0.183 0.000 1.019 117 S HN 0.390 nan 8.310 nan 0.000 0.492 118 F N 2.171 122.102 119.950 -0.032 0.000 2.538 118 F HA 0.723 5.250 4.527 -0.000 0.000 0.325 118 F C 0.530 176.217 175.800 -0.188 0.000 1.066 118 F CA -0.466 57.447 58.000 -0.145 0.000 0.946 118 F CB 2.316 41.183 39.000 -0.221 0.000 1.199 118 F HN 0.656 nan 8.300 nan 0.000 0.473 119 S N 0.545 116.199 115.700 -0.077 0.000 2.552 119 S HA 0.346 4.816 4.470 -0.000 0.000 0.272 119 S C -0.959 173.558 174.600 -0.139 0.000 1.150 119 S CA -1.207 56.936 58.200 -0.095 0.000 0.849 119 S CB 1.513 64.686 63.200 -0.044 0.000 1.113 119 S HN 0.739 nan 8.310 nan 0.000 0.458 120 N N -0.534 118.102 118.700 -0.107 0.000 2.725 120 N HA -0.163 4.577 4.740 -0.000 0.000 0.249 120 N C -0.686 174.740 175.510 -0.139 0.000 1.103 120 N CA 1.185 54.182 53.050 -0.089 0.000 0.707 120 N CB -1.050 37.401 38.487 -0.061 0.000 1.043 120 N HN 0.810 nan 8.380 nan 0.000 0.553 121 E N 0.565 120.611 120.200 -0.257 0.000 2.161 121 E HA 0.143 4.492 4.350 -0.000 0.000 0.263 121 E C 1.194 177.729 176.600 -0.109 0.000 1.185 121 E CA 0.156 56.350 56.400 -0.344 0.000 0.938 121 E CB 0.289 29.440 29.700 -0.914 0.000 1.023 121 E HN 0.393 nan 8.360 nan 0.000 0.433 122 S N 1.171 116.833 115.700 -0.063 0.000 2.421 122 S HA -0.127 4.343 4.470 -0.000 0.000 0.224 122 S C 1.763 176.380 174.600 0.028 0.000 1.035 122 S CA 0.473 58.671 58.200 -0.003 0.000 0.953 122 S CB -0.222 62.973 63.200 -0.009 0.000 0.810 122 S HN 0.385 nan 8.310 nan 0.000 0.497 123 S N 1.237 116.949 115.700 0.021 0.000 2.571 123 S HA 0.357 4.827 4.470 -0.000 0.000 0.245 123 S C 0.880 175.537 174.600 0.095 0.000 0.976 123 S CA 0.247 58.475 58.200 0.047 0.000 0.954 123 S CB -0.979 62.245 63.200 0.039 0.000 0.756 123 S HN 1.341 nan 8.310 nan 0.000 0.535 124 G N -0.464 108.420 108.800 0.141 0.000 2.050 124 G HA2 0.383 4.343 3.960 -0.000 0.000 0.274 124 G HA3 0.383 4.343 3.960 -0.000 0.000 0.274 124 G C -0.948 174.139 174.900 0.312 0.000 1.733 124 G CA -0.779 44.434 45.100 0.188 0.000 0.905 124 G HN 0.199 nan 8.290 nan 0.000 0.728 125 S N 0.942 116.767 115.700 0.208 0.000 2.651 125 S HA 0.756 5.226 4.470 -0.000 0.000 0.291 125 S C 0.679 175.353 174.600 0.123 0.000 1.141 125 S CA -0.682 57.658 58.200 0.233 0.000 1.027 125 S CB 1.325 64.615 63.200 0.150 0.000 1.043 125 S HN 0.583 nan 8.310 nan 0.000 0.530 126 L N 0.537 121.817 121.223 0.094 0.000 2.454 126 L HA 0.360 4.699 4.340 -0.000 0.000 0.256 126 L C 0.415 177.293 176.870 0.013 0.000 1.136 126 L CA -0.613 54.199 54.840 -0.046 0.000 0.804 126 L CB 0.571 42.543 42.059 -0.145 0.000 1.181 126 L HN 0.814 nan 8.230 nan 0.000 0.469 127 c N -1.321 117.281 118.600 0.004 0.000 2.964 127 c HA 0.180 4.750 4.570 -0.000 0.000 0.358 127 c C 0.885 174.990 174.090 0.025 0.000 1.289 127 c CA -0.423 55.918 56.329 0.019 0.000 1.856 127 c CB -0.166 42.356 42.510 0.020 0.000 2.488 127 c HN 0.921 nan 8.230 nan 0.000 0.604 128 R N 0.747 121.277 120.500 0.049 0.000 3.656 128 R HA -0.159 4.181 4.340 -0.000 0.000 0.297 128 R C 0.677 177.049 176.300 0.120 0.000 1.166 128 R CA 1.215 57.382 56.100 0.110 0.000 0.799 128 R CB -3.087 27.247 30.300 0.057 0.000 1.285 128 R HN 0.747 nan 8.270 nan 0.000 0.477 129 T N -4.007 110.645 114.554 0.163 0.000 3.010 129 T HA 0.183 4.533 4.350 -0.000 0.000 0.257 129 T C 0.475 175.439 174.700 0.440 0.000 1.020 129 T CA 0.010 62.190 62.100 0.132 0.000 0.938 129 T CB 0.376 69.275 68.868 0.051 0.000 1.049 129 T HN 0.369 nan 8.240 nan 0.000 0.522 130 N N 0.666 119.631 118.700 0.442 0.000 2.258 130 N HA 0.674 5.414 4.740 -0.000 0.000 0.299 130 N C -1.544 173.928 175.510 -0.064 0.000 1.047 130 N CA -0.905 52.300 53.050 0.259 0.000 0.814 130 N CB 2.061 40.643 38.487 0.158 0.000 1.413 130 N HN 0.332 nan 8.380 nan 0.000 0.478 131 A N 1.743 124.326 122.820 -0.395 0.000 2.374 131 A HA 0.632 4.952 4.320 -0.000 0.000 0.305 131 A C -1.081 176.256 177.584 -0.412 0.000 1.053 131 A CA -0.597 51.058 52.037 -0.637 0.000 0.726 131 A CB 1.226 19.521 19.000 -1.176 0.000 1.229 131 A HN 0.692 nan 8.150 nan 0.000 0.431 132 E N 1.204 121.080 120.200 -0.541 0.000 2.412 132 E HA 0.629 4.979 4.350 -0.000 0.000 0.279 132 E C -2.001 173.929 176.600 -1.117 0.000 0.984 132 E CA -0.639 55.414 56.400 -0.578 0.000 0.788 132 E CB 1.354 30.840 29.700 -0.357 0.000 1.277 132 E HN 0.326 nan 8.360 nan 0.000 0.455 133 F N 1.304 120.838 119.950 -0.693 0.000 2.496 133 F HA 0.504 5.031 4.527 -0.000 0.000 0.341 133 F C -0.241 174.893 175.800 -1.111 0.000 1.134 133 F CA -0.760 56.553 58.000 -1.145 0.000 0.968 133 F CB 1.351 39.589 39.000 -1.269 0.000 1.205 133 F HN 0.263 nan 8.300 nan 0.000 0.436 134 I N 4.510 124.404 120.570 -1.127 0.000 2.828 134 I HA 0.470 4.640 4.170 -0.000 0.000 0.302 134 I C -0.729 175.106 176.117 -0.470 0.000 1.101 134 I CA -0.861 59.874 61.300 -0.942 0.000 1.031 134 I CB 2.391 39.287 38.000 -1.841 0.000 1.231 134 I HN 0.321 nan 8.210 nan 0.000 0.427 135 I N 3.305 123.789 120.570 -0.143 0.000 2.389 135 I HA 0.418 4.588 4.170 -0.000 0.000 0.288 135 I C -0.042 176.156 176.117 0.135 0.000 0.999 135 I CA -0.391 60.984 61.300 0.125 0.000 1.129 135 I CB 1.626 39.830 38.000 0.340 0.000 1.288 135 I HN 0.659 nan 8.210 nan 0.000 0.444 136 E N 4.432 124.768 120.200 0.226 0.000 2.343 136 E HA 0.279 4.628 4.350 -0.000 0.000 0.270 136 E C -1.418 175.437 176.600 0.426 0.000 0.895 136 E CA -0.569 56.018 56.400 0.311 0.000 0.767 136 E CB 2.374 32.303 29.700 0.382 0.000 1.248 136 E HN 0.436 nan 8.360 nan 0.000 0.440 137 D N 4.136 124.684 120.400 0.246 0.000 2.499 137 D HA 0.162 4.802 4.640 -0.000 0.000 0.225 137 D C -0.542 175.900 176.300 0.236 0.000 1.124 137 D CA -0.520 53.577 54.000 0.162 0.000 0.938 137 D CB -0.500 40.178 40.800 -0.203 0.000 1.014 137 D HN 0.324 nan 8.370 nan 0.000 0.517 138 F N 0.607 120.703 119.950 0.243 0.000 2.485 138 F HA 0.421 4.948 4.527 -0.000 0.000 0.327 138 F C 0.584 176.503 175.800 0.198 0.000 1.203 138 F CA -0.707 57.410 58.000 0.195 0.000 1.295 138 F CB 0.335 39.337 39.000 0.002 0.000 1.191 138 F HN 0.057 nan 8.300 nan 0.000 0.588 139 E N 0.109 120.489 120.200 0.301 0.000 2.250 139 E HA 0.327 4.677 4.350 -0.000 0.000 0.269 139 E C -0.895 175.776 176.600 0.117 0.000 1.018 139 E CA -0.879 55.541 56.400 0.034 0.000 0.873 139 E CB 1.131 30.732 29.700 -0.165 0.000 1.134 139 E HN 0.500 nan 8.360 nan 0.000 0.403 140 E N 1.190 121.401 120.200 0.017 0.000 2.241 140 E HA 0.294 4.644 4.350 -0.000 0.000 0.263 140 E C -1.080 175.505 176.600 -0.025 0.000 0.882 140 E CA -0.426 56.000 56.400 0.044 0.000 0.769 140 E CB 1.488 31.235 29.700 0.077 0.000 1.185 140 E HN 0.465 nan 8.360 nan 0.000 0.415 141 c N 2.371 120.953 118.600 -0.030 0.000 2.531 141 c HA 0.726 5.296 4.570 -0.000 0.000 0.369 141 c C 0.658 174.731 174.090 -0.029 0.000 1.258 141 c CA -0.420 55.882 56.329 -0.045 0.000 1.876 141 c CB 1.348 43.825 42.510 -0.056 0.000 2.256 141 c HN 0.988 nan 8.230 nan 0.000 0.510 142 N N -1.618 117.064 118.700 -0.029 0.000 3.352 142 N HA 0.233 4.973 4.740 -0.000 0.000 0.325 142 N C -0.756 174.742 175.510 -0.021 0.000 1.375 142 N CA 0.668 53.705 53.050 -0.021 0.000 0.842 142 N CB 0.147 38.625 38.487 -0.014 0.000 1.810 142 N HN 1.327 nan 8.380 nan 0.000 0.418 143 S N 0.573 116.264 115.700 -0.016 0.000 3.524 143 S HA -0.219 4.251 4.470 -0.000 0.000 0.377 143 S C 0.354 174.944 174.600 -0.016 0.000 0.949 143 S CA 1.334 59.525 58.200 -0.015 0.000 1.264 143 S CB -2.378 60.813 63.200 -0.015 0.000 0.918 143 S HN 0.881 nan 8.310 nan 0.000 0.517 144 N N 0.145 118.835 118.700 -0.016 0.000 3.442 144 N HA -0.207 4.533 4.740 -0.000 0.000 0.228 144 N C 0.925 176.423 175.510 -0.020 0.000 0.169 144 N CA 2.138 55.178 53.050 -0.016 0.000 3.732 144 N CB -1.688 36.791 38.487 -0.015 0.000 1.127 144 N HN 1.637 nan 8.380 nan 0.000 0.241 145 G N -0.792 107.994 108.800 -0.023 0.000 4.211 145 G HA2 0.197 4.157 3.960 -0.000 0.000 0.192 145 G HA3 0.197 4.157 3.960 -0.000 0.000 0.192 145 G C 0.803 175.683 174.900 -0.033 0.000 0.951 145 G CA 1.200 46.282 45.100 -0.029 0.000 0.804 145 G HN 0.703 nan 8.290 nan 0.000 0.489 146 S N 0.434 116.117 115.700 -0.029 0.000 2.341 146 S HA 0.015 4.485 4.470 -0.000 0.000 0.204 146 S C 0.811 175.388 174.600 -0.039 0.000 1.038 146 S CA 1.114 59.296 58.200 -0.031 0.000 1.013 146 S CB -0.414 62.772 63.200 -0.023 0.000 0.994 146 S HN 0.118 nan 8.310 nan 0.000 0.430 147 D N 1.680 122.058 120.400 -0.036 0.000 2.363 147 D HA 0.255 4.895 4.640 -0.000 0.000 0.263 147 D C -1.019 175.245 176.300 -0.059 0.000 1.258 147 D CA -0.204 53.770 54.000 -0.043 0.000 0.907 147 D CB -0.193 40.589 40.800 -0.030 0.000 1.107 147 D HN 0.388 nan 8.370 nan 0.000 0.495 148 c N 4.312 122.859 118.600 -0.088 0.000 2.507 148 c HA 0.618 5.188 4.570 -0.000 0.000 0.319 148 c C -0.113 173.871 174.090 -0.177 0.000 1.208 148 c CA -0.826 55.425 56.329 -0.131 0.000 1.619 148 c CB 1.600 44.011 42.510 -0.165 0.000 2.230 148 c HN 0.557 nan 8.230 nan 0.000 0.492 149 E N 0.614 120.699 120.200 -0.192 0.000 2.366 149 E HA 0.394 4.744 4.350 -0.000 0.000 0.278 149 E C -1.521 174.951 176.600 -0.214 0.000 0.923 149 E CA -0.421 55.865 56.400 -0.190 0.000 0.761 149 E CB 1.924 31.590 29.700 -0.056 0.000 1.231 149 E HN 0.540 nan 8.360 nan 0.000 0.443 150 F N 1.269 121.208 119.950 -0.018 0.000 2.456 150 F HA 0.099 4.626 4.527 -0.000 0.000 0.358 150 F C 1.070 176.822 175.800 -0.080 0.000 1.095 150 F CA -0.734 57.238 58.000 -0.048 0.000 1.216 150 F CB 0.744 39.723 39.000 -0.036 0.000 1.125 150 F HN 0.118 nan 8.300 nan 0.000 0.549 151 V N 2.002 121.909 119.914 -0.013 0.000 2.963 151 V HA 0.251 4.371 4.120 -0.000 0.000 0.306 151 V C -2.491 173.605 176.094 0.002 0.000 1.077 151 V CA -2.104 60.138 62.300 -0.098 0.000 1.124 151 V CB 0.014 31.592 31.823 -0.407 0.000 0.987 151 V HN 0.485 nan 8.190 nan 0.000 0.487 152 P HA 0.151 nan 4.420 nan 0.000 0.266 152 P C -0.742 176.651 177.300 0.155 0.000 1.195 152 P CA 0.144 63.306 63.100 0.104 0.000 0.768 152 P CB 0.130 31.881 31.700 0.085 0.000 0.838 153 F N 2.577 122.551 119.950 0.040 0.000 2.445 153 F HA 0.399 4.926 4.527 -0.000 0.000 0.359 153 F C 0.601 176.494 175.800 0.154 0.000 1.101 153 F CA -0.616 57.444 58.000 0.101 0.000 1.177 153 F CB 0.497 39.597 39.000 0.168 0.000 1.110 153 F HN 0.295 nan 8.300 nan 0.000 0.522 154 A N 4.388 127.096 122.820 -0.187 0.000 2.371 154 A HA 0.425 4.745 4.320 -0.000 0.000 0.257 154 A C -0.078 177.245 177.584 -0.435 0.000 1.089 154 A CA -0.225 51.719 52.037 -0.154 0.000 0.794 154 A CB 0.211 19.234 19.000 0.039 0.000 1.029 154 A HN 0.820 nan 8.150 nan 0.000 0.488 155 S N 0.563 115.903 115.700 -0.600 0.000 2.601 155 S HA 0.746 5.216 4.470 -0.000 0.000 0.271 155 S C -0.399 173.758 174.600 -0.739 0.000 1.305 155 S CA -0.261 57.062 58.200 -1.462 0.000 1.022 155 S CB 0.340 62.948 63.200 -0.988 0.000 0.940 155 S HN 1.403 nan 8.310 nan 0.000 0.525 156 F N -1.125 118.372 119.950 -0.756 0.000 2.631 156 F HA 0.869 5.396 4.527 -0.000 0.000 0.308 156 F C -0.789 174.849 175.800 -0.271 0.000 1.097 156 F CA -0.745 56.973 58.000 -0.470 0.000 0.952 156 F CB 1.361 39.954 39.000 -0.678 0.000 1.307 156 F HN 0.897 nan 8.300 nan 0.000 0.450 157 S N 0.878 116.591 115.700 0.021 0.000 2.558 157 S HA 0.717 5.187 4.470 -0.000 0.000 0.277 157 S C -3.323 171.279 174.600 0.003 0.000 1.143 157 S CA -1.135 57.077 58.200 0.019 0.000 0.865 157 S CB 2.143 65.319 63.200 -0.040 0.000 1.102 157 S HN 0.729 nan 8.310 nan 0.000 0.454 158 P HA 0.425 nan 4.420 nan 0.000 0.302 158 P C -0.040 177.321 177.300 0.102 0.000 1.301 158 P CA -0.322 62.795 63.100 0.028 0.000 0.745 158 P CB 0.083 31.785 31.700 0.003 0.000 1.331 159 A N -0.373 122.507 122.820 0.101 0.000 2.445 159 A HA 0.246 4.566 4.320 -0.000 0.000 0.242 159 A C 0.172 177.800 177.584 0.075 0.000 1.075 159 A CA -0.296 51.849 52.037 0.180 0.000 0.777 159 A CB -0.540 18.531 19.000 0.118 0.000 1.013 159 A HN 0.285 nan 8.150 nan 0.000 0.493 160 V N 3.316 123.254 119.914 0.041 0.000 2.408 160 V HA 0.190 4.309 4.120 -0.000 0.000 0.267 160 V C 0.244 176.230 176.094 -0.179 0.000 1.047 160 V CA 0.084 62.265 62.300 -0.198 0.000 0.937 160 V CB 0.417 31.988 31.823 -0.419 0.000 0.999 160 V HN 0.916 nan 8.190 nan 0.000 0.472 161 E N 4.434 124.520 120.200 -0.189 0.000 2.145 161 E HA 0.421 4.771 4.350 -0.000 0.000 0.270 161 E C -1.317 175.181 176.600 -0.171 0.000 0.906 161 E CA -0.526 55.803 56.400 -0.118 0.000 0.761 161 E CB 1.743 31.420 29.700 -0.038 0.000 1.116 161 E HN 0.533 nan 8.360 nan 0.000 0.408 162 F N 2.494 122.437 119.950 -0.011 0.000 2.405 162 F HA 0.130 4.657 4.527 -0.000 0.000 0.358 162 F C 1.017 176.769 175.800 -0.080 0.000 1.151 162 F CA -0.421 57.569 58.000 -0.017 0.000 1.161 162 F CB 0.583 39.564 39.000 -0.032 0.000 1.245 162 F HN 0.224 nan 8.300 nan 0.000 0.545 163 T N -1.281 113.325 114.554 0.087 0.000 2.944 163 T HA 0.288 4.637 4.350 -0.000 0.000 0.284 163 T C 0.069 174.782 174.700 0.022 0.000 1.010 163 T CA -0.872 61.242 62.100 0.025 0.000 1.025 163 T CB 1.400 70.272 68.868 0.007 0.000 1.079 163 T HN 0.539 nan 8.240 nan 0.000 0.516 164 D N -0.701 119.695 120.400 -0.008 0.000 2.811 164 D HA -0.154 4.486 4.640 -0.000 0.000 0.231 164 D C -0.076 176.221 176.300 -0.005 0.000 1.157 164 D CA 0.221 54.219 54.000 -0.003 0.000 0.716 164 D CB -2.046 38.765 40.800 0.018 0.000 1.077 164 D HN 0.742 nan 8.370 nan 0.000 0.428 165 C N 0.678 119.926 119.300 -0.087 0.000 2.563 165 C HA 0.266 4.726 4.460 -0.000 0.000 0.411 165 C C 1.280 176.245 174.990 -0.043 0.000 1.386 165 C CA 0.088 59.000 59.018 -0.177 0.000 1.703 165 C CB 0.370 27.680 27.740 -0.717 0.000 2.596 165 C HN 0.414 nan 8.230 nan 0.000 0.605 166 S N 1.949 117.723 115.700 0.122 0.000 2.614 166 S HA 0.705 5.175 4.470 -0.000 0.000 0.288 166 S C -1.110 173.593 174.600 0.172 0.000 1.137 166 S CA -0.457 57.812 58.200 0.116 0.000 0.992 166 S CB 0.910 64.163 63.200 0.088 0.000 1.026 166 S HN 0.576 nan 8.310 nan 0.000 0.486 167 V N 4.103 124.092 119.914 0.125 0.000 2.638 167 V HA 0.661 4.781 4.120 -0.000 0.000 0.306 167 V C -0.277 175.886 176.094 0.115 0.000 1.052 167 V CA -0.501 61.853 62.300 0.091 0.000 0.885 167 V CB 2.198 34.054 31.823 0.054 0.000 0.999 167 V HN 0.909 nan 8.190 nan 0.000 0.424 168 T N 3.017 117.655 114.554 0.139 0.000 2.876 168 T HA 0.690 5.040 4.350 -0.000 0.000 0.289 168 T C -0.566 174.285 174.700 0.252 0.000 1.014 168 T CA -0.605 61.593 62.100 0.163 0.000 0.986 168 T CB 1.732 70.667 68.868 0.110 0.000 1.021 168 T HN 0.880 nan 8.240 nan 0.000 0.458 169 S N 1.741 117.556 115.700 0.192 0.000 2.619 169 S HA 0.516 4.986 4.470 -0.000 0.000 0.280 169 S C -0.614 174.016 174.600 0.051 0.000 1.150 169 S CA -0.851 57.423 58.200 0.124 0.000 0.978 169 S CB 1.258 64.479 63.200 0.035 0.000 1.041 169 S HN 0.730 nan 8.310 nan 0.000 0.485 170 D N 1.689 122.106 120.400 0.029 0.000 2.911 170 D HA -0.197 4.443 4.640 -0.000 0.000 0.227 170 D C 1.202 177.521 176.300 0.032 0.000 1.164 170 D CA 2.123 56.134 54.000 0.019 0.000 0.782 170 D CB -1.529 39.270 40.800 -0.001 0.000 1.094 170 D HN 1.773 nan 8.370 nan 0.000 0.425 171 G N -1.053 107.775 108.800 0.048 0.000 2.225 171 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.254 171 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.254 171 G C 0.145 175.074 174.900 0.048 0.000 0.988 171 G CA 0.577 45.705 45.100 0.046 0.000 0.625 171 G HN 0.387 nan 8.290 nan 0.000 0.527 172 E N 0.755 120.985 120.200 0.051 0.000 2.250 172 E HA 0.612 4.962 4.350 -0.000 0.000 0.269 172 E C 0.072 176.714 176.600 0.069 0.000 1.018 172 E CA -0.313 56.118 56.400 0.051 0.000 0.873 172 E CB 1.428 31.152 29.700 0.040 0.000 1.134 172 E HN 0.177 nan 8.360 nan 0.000 0.403 173 S N 0.410 116.146 115.700 0.061 0.000 2.565 173 S HA 0.331 4.801 4.470 -0.000 0.000 0.276 173 S C -0.143 174.504 174.600 0.079 0.000 1.326 173 S CA -0.627 57.614 58.200 0.069 0.000 1.045 173 S CB 0.776 64.006 63.200 0.050 0.000 0.918 173 S HN 0.210 nan 8.310 nan 0.000 0.505 174 V N 2.956 122.928 119.914 0.098 0.000 2.531 174 V HA 0.449 4.569 4.120 -0.000 0.000 0.301 174 V C 0.309 176.448 176.094 0.076 0.000 1.034 174 V CA -0.876 61.489 62.300 0.109 0.000 0.865 174 V CB 1.745 33.683 31.823 0.193 0.000 0.995 174 V HN 0.994 nan 8.190 nan 0.000 0.424 175 S N 4.488 120.220 115.700 0.054 0.000 2.614 175 S HA 0.464 4.934 4.470 -0.000 0.000 0.265 175 S C 0.317 174.931 174.600 0.022 0.000 1.303 175 S CA -0.439 57.775 58.200 0.025 0.000 1.000 175 S CB 1.009 64.218 63.200 0.016 0.000 0.935 175 S HN 0.413 nan 8.310 nan 0.000 0.551 176 L N 1.428 122.642 121.223 -0.015 0.000 2.611 176 L HA 0.220 4.560 4.340 -0.000 0.000 0.229 176 L C 1.653 178.517 176.870 -0.011 0.000 1.137 176 L CA 0.582 55.407 54.840 -0.025 0.000 0.901 176 L CB -0.940 41.057 42.059 -0.103 0.000 1.098 176 L HN 0.680 nan 8.230 nan 0.000 0.456 177 D N 0.298 120.698 120.400 -0.000 0.000 2.116 177 D HA -0.253 4.387 4.640 -0.000 0.000 0.193 177 D C 1.079 177.387 176.300 0.013 0.000 0.998 177 D CA 1.600 55.603 54.000 0.004 0.000 0.836 177 D CB 0.180 40.986 40.800 0.009 0.000 0.951 177 D HN 0.342 nan 8.370 nan 0.000 0.449 178 D N -0.385 120.030 120.400 0.026 0.000 2.395 178 D HA 0.250 4.890 4.640 -0.000 0.000 0.226 178 D C -0.464 175.861 176.300 0.041 0.000 1.146 178 D CA -0.207 53.813 54.000 0.033 0.000 0.830 178 D CB 0.083 40.908 40.800 0.041 0.000 0.958 178 D HN 0.039 nan 8.370 nan 0.000 0.501 179 A N 0.240 123.081 122.820 0.035 0.000 2.371 179 A HA 0.351 4.671 4.320 -0.000 0.000 0.257 179 A C 0.339 177.944 177.584 0.035 0.000 1.089 179 A CA -0.343 51.718 52.037 0.041 0.000 0.794 179 A CB 0.438 19.456 19.000 0.030 0.000 1.029 179 A HN 0.307 nan 8.150 nan 0.000 0.488 180 Q N 0.342 120.168 119.800 0.044 0.000 2.306 180 Q HA 0.516 4.856 4.340 -0.000 0.000 0.241 180 Q C -0.809 175.215 176.000 0.040 0.000 0.948 180 Q CA 0.116 55.943 55.803 0.040 0.000 0.886 180 Q CB 1.291 30.056 28.738 0.046 0.000 1.227 180 Q HN 0.666 nan 8.270 nan 0.000 0.457 181 I N 0.709 121.300 120.570 0.034 0.000 2.474 181 I HA 0.387 4.556 4.170 -0.000 0.000 0.294 181 I C -0.061 176.082 176.117 0.043 0.000 1.005 181 I CA -0.505 60.817 61.300 0.036 0.000 1.113 181 I CB 2.181 40.197 38.000 0.027 0.000 1.289 181 I HN 0.525 nan 8.210 nan 0.000 0.436 182 T N 4.531 119.120 114.554 0.058 0.000 2.901 182 T HA 0.525 4.875 4.350 -0.000 0.000 0.293 182 T C -1.317 173.421 174.700 0.064 0.000 1.084 182 T CA -0.540 61.599 62.100 0.064 0.000 1.008 182 T CB 1.728 70.661 68.868 0.108 0.000 1.170 182 T HN 0.497 nan 8.240 nan 0.000 0.509 183 Q N 1.588 121.415 119.800 0.045 0.000 2.389 183 Q HA 0.467 4.807 4.340 -0.000 0.000 0.277 183 Q C -0.919 175.080 176.000 -0.001 0.000 1.082 183 Q CA -0.735 55.089 55.803 0.034 0.000 0.810 183 Q CB 2.104 30.848 28.738 0.009 0.000 1.374 183 Q HN 0.564 nan 8.270 nan 0.000 0.422 184 V N 2.788 122.686 119.914 -0.027 0.000 2.572 184 V HA 0.257 4.377 4.120 -0.000 0.000 0.291 184 V C 0.295 176.289 176.094 -0.168 0.000 1.039 184 V CA 0.209 62.416 62.300 -0.155 0.000 1.055 184 V CB 0.163 31.764 31.823 -0.369 0.000 0.969 184 V HN 0.550 nan 8.190 nan 0.000 0.482 185 I N 6.337 126.797 120.570 -0.183 0.000 2.447 185 I HA 0.523 4.693 4.170 -0.000 0.000 0.287 185 I C -0.634 175.380 176.117 -0.171 0.000 1.023 185 I CA -0.234 60.978 61.300 -0.147 0.000 1.083 185 I CB 1.759 39.697 38.000 -0.104 0.000 1.245 185 I HN 0.432 nan 8.210 nan 0.000 0.434 186 I N 5.829 126.317 120.570 -0.137 0.000 2.545 186 I HA 0.352 4.522 4.170 -0.000 0.000 0.292 186 I C -0.190 175.890 176.117 -0.063 0.000 1.040 186 I CA -0.789 60.444 61.300 -0.112 0.000 1.068 186 I CB 1.762 39.708 38.000 -0.090 0.000 1.251 186 I HN 0.577 nan 8.210 nan 0.000 0.424 187 N N 4.198 122.869 118.700 -0.049 0.000 2.714 187 N HA -0.255 4.485 4.740 -0.000 0.000 0.252 187 N C 0.169 175.660 175.510 -0.032 0.000 1.014 187 N CA 1.022 54.055 53.050 -0.029 0.000 0.735 187 N CB -1.164 37.316 38.487 -0.011 0.000 0.924 187 N HN 0.883 nan 8.380 nan 0.000 0.540 188 N N -0.665 118.010 118.700 -0.042 0.000 2.735 188 N HA -0.256 4.484 4.740 -0.000 0.000 0.248 188 N C -0.689 174.797 175.510 -0.040 0.000 1.083 188 N CA 1.647 54.673 53.050 -0.039 0.000 0.703 188 N CB -0.443 38.027 38.487 -0.028 0.000 1.005 188 N HN 0.774 nan 8.380 nan 0.000 0.550 189 Q N -0.066 119.704 119.800 -0.051 0.000 2.289 189 Q HA 0.246 4.585 4.340 -0.000 0.000 0.270 189 Q C -1.614 174.343 176.000 -0.071 0.000 1.038 189 Q CA -0.856 54.915 55.803 -0.053 0.000 0.812 189 Q CB 0.996 29.707 28.738 -0.046 0.000 1.300 189 Q HN 0.167 nan 8.270 nan 0.000 0.427 190 D N 2.845 123.202 120.400 -0.070 0.000 2.417 190 D HA 0.026 4.666 4.640 -0.000 0.000 0.250 190 D C 0.852 177.083 176.300 -0.115 0.000 1.166 190 D CA 0.371 54.323 54.000 -0.079 0.000 0.881 190 D CB 1.523 42.286 40.800 -0.062 0.000 1.164 190 D HN 0.456 nan 8.370 nan 0.000 0.467 191 V N -0.170 119.668 119.914 -0.125 0.000 3.528 191 V HA 0.185 4.305 4.120 -0.000 0.000 0.294 191 V C 0.533 176.531 176.094 -0.159 0.000 1.404 191 V CA -0.046 62.140 62.300 -0.190 0.000 1.065 191 V CB 0.005 31.788 31.823 -0.066 0.000 0.904 191 V HN 0.558 nan 8.190 nan 0.000 0.435 192 T N -2.550 111.977 114.554 -0.045 0.000 2.883 192 T HA 0.643 4.993 4.350 -0.000 0.000 0.301 192 T C -1.551 173.165 174.700 0.026 0.000 1.158 192 T CA -0.194 61.944 62.100 0.063 0.000 1.007 192 T CB 2.667 71.669 68.868 0.224 0.000 1.186 192 T HN 0.158 nan 8.240 nan 0.000 0.499 193 D N 1.112 121.545 120.400 0.054 0.000 2.378 193 D HA 0.360 5.000 4.640 -0.000 0.000 0.265 193 D C -0.862 175.487 176.300 0.081 0.000 1.229 193 D CA -0.343 53.681 54.000 0.040 0.000 0.914 193 D CB 0.143 40.950 40.800 0.011 0.000 1.140 193 D HN 0.751 nan 8.370 nan 0.000 0.516 194 c N 2.517 121.172 118.600 0.092 0.000 2.330 194 c HA 0.859 5.429 4.570 -0.000 0.000 0.344 194 c C 0.363 174.492 174.090 0.066 0.000 1.273 194 c CA -0.436 55.957 56.329 0.106 0.000 1.879 194 c CB -0.055 42.528 42.510 0.120 0.000 2.376 194 c HN 0.692 nan 8.230 nan 0.000 0.534 195 S N 2.052 117.787 115.700 0.058 0.000 2.618 195 S HA 0.853 5.323 4.470 -0.000 0.000 0.277 195 S C -1.139 173.471 174.600 0.018 0.000 1.138 195 S CA -0.655 57.564 58.200 0.031 0.000 0.844 195 S CB 1.020 64.234 63.200 0.024 0.000 1.127 195 S HN 0.476 nan 8.310 nan 0.000 0.474 196 V N 1.449 121.363 119.914 -0.001 0.000 2.881 196 V HA 0.949 5.069 4.120 -0.000 0.000 0.316 196 V C -0.478 175.603 176.094 -0.022 0.000 1.070 196 V CA -0.320 61.965 62.300 -0.025 0.000 0.976 196 V CB 1.661 33.461 31.823 -0.037 0.000 1.038 196 V HN 1.403 nan 8.190 nan 0.000 0.446 197 S N 0.990 116.669 115.700 -0.035 0.000 2.388 197 S HA 0.583 5.053 4.470 -0.000 0.000 0.279 197 S C -0.066 174.513 174.600 -0.036 0.000 0.987 197 S CA 0.300 58.484 58.200 -0.027 0.000 0.993 197 S CB 0.680 63.871 63.200 -0.016 0.000 1.207 197 S HN 2.274 nan 8.310 nan 0.000 0.425 198 G N 3.352 112.131 108.800 -0.036 0.000 2.595 198 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.297 198 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.297 198 G C 0.661 175.525 174.900 -0.061 0.000 1.181 198 G CA 1.008 46.086 45.100 -0.037 0.000 0.963 198 G HN 2.284 nan 8.290 nan 0.000 0.541 199 T N -2.004 112.510 114.554 -0.067 0.000 3.228 199 T HA 0.589 4.939 4.350 -0.000 0.000 0.278 199 T C 0.213 174.836 174.700 -0.128 0.000 1.014 199 T CA 1.037 63.075 62.100 -0.103 0.000 0.904 199 T CB 0.591 69.419 68.868 -0.068 0.000 1.110 199 T HN 0.804 nan 8.240 nan 0.000 0.541 200 T N 1.689 116.181 114.554 -0.104 0.000 2.807 200 T HA 0.611 4.961 4.350 -0.000 0.000 0.279 200 T C -0.772 173.882 174.700 -0.077 0.000 0.993 200 T CA -0.513 61.542 62.100 -0.075 0.000 0.970 200 T CB 2.014 70.864 68.868 -0.030 0.000 0.950 200 T HN 0.090 nan 8.240 nan 0.000 0.441 201 V N 2.982 122.877 119.914 -0.031 0.000 2.349 201 V HA 0.522 4.642 4.120 -0.000 0.000 0.284 201 V C -0.027 176.171 176.094 0.174 0.000 1.014 201 V CA -0.630 61.687 62.300 0.029 0.000 0.826 201 V CB 1.475 33.261 31.823 -0.061 0.000 1.009 201 V HN 0.902 nan 8.190 nan 0.000 0.431 202 S N 4.633 120.398 115.700 0.108 0.000 2.433 202 S HA 0.506 4.976 4.470 -0.000 0.000 0.310 202 S C -0.508 174.173 174.600 0.135 0.000 1.097 202 S CA -0.354 57.909 58.200 0.105 0.000 1.103 202 S CB 0.541 63.776 63.200 0.058 0.000 0.992 202 S HN 0.768 nan 8.310 nan 0.000 0.469 203 c N 4.499 123.203 118.600 0.173 0.000 2.316 203 c HA 0.628 5.198 4.570 -0.000 0.000 0.324 203 c C 0.398 174.677 174.090 0.314 0.000 1.226 203 c CA -0.758 55.715 56.329 0.241 0.000 1.450 203 c CB 0.166 42.865 42.510 0.316 0.000 2.123 203 c HN 0.868 nan 8.230 nan 0.000 0.454 204 S N 1.777 117.607 115.700 0.217 0.000 2.541 204 S HA 0.428 4.898 4.470 -0.000 0.000 0.283 204 S C -0.670 173.953 174.600 0.038 0.000 1.196 204 S CA -0.321 57.966 58.200 0.144 0.000 1.062 204 S CB 0.631 63.860 63.200 0.049 0.000 1.009 204 S HN 0.691 nan 8.310 nan 0.000 0.502 205 Y N 3.125 123.154 120.300 -0.451 0.000 2.336 205 Y HA 0.493 5.043 4.550 -0.000 0.000 0.331 205 Y C -0.220 175.523 175.900 -0.262 0.000 1.211 205 Y CA 0.143 57.852 58.100 -0.652 0.000 1.346 205 Y CB 0.391 37.986 38.460 -1.440 0.000 1.271 205 Y HN 0.387 nan 8.280 nan 0.000 0.538 206 V N 0.000 119.331 119.914 -0.972 0.000 2.409 206 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 206 V CA 0.000 61.941 62.300 -0.597 0.000 1.235 206 V CB 0.000 31.637 31.823 -0.310 0.000 1.184 206 V HN 0.000 nan 8.190 nan 0.000 0.556