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 2o6r_1_A DATA FIRST_RESID 24 DATA SEQUENCE cPSRcScSGT EIRcNSKGLT SVPTGIPSSA TRLELESNKL QSLPHGVFDK DATA SEQUENCE LTQLTKLSLS QNQIQSLPDG VFDKLTKLTI LYLHENKLQS LPNGVFDKLT DATA SEQUENCE QLKELALDTN QLKSVPDGIF DRLTSLQKIW LHTNPWDcSc PRIDYLSRWL DATA SEQUENCE NKNSQKEQGS AKcSGSGKPV RSIIcPT 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 24 c HA 0.000 nan 4.570 nan 0.000 0.325 24 c C 0.000 174.099 174.090 0.015 0.000 1.270 24 c CA 0.000 56.337 56.329 0.014 0.000 1.963 24 c CB 0.000 42.517 42.510 0.011 0.000 2.134 25 P HA 0.201 nan 4.420 nan 0.000 0.269 25 P C 0.749 178.059 177.300 0.016 0.000 1.209 25 P CA 0.250 63.361 63.100 0.020 0.000 0.776 25 P CB 0.921 32.637 31.700 0.027 0.000 0.876 26 S N 1.901 117.609 115.700 0.014 0.000 2.381 26 S HA -0.239 4.234 4.470 0.005 0.000 0.230 26 S C 1.269 175.876 174.600 0.012 0.000 1.052 26 S CA 1.583 59.790 58.200 0.012 0.000 1.068 26 S CB -0.268 62.939 63.200 0.010 0.000 0.918 26 S HN 0.382 nan 8.310 nan 0.000 0.448 27 R N -0.458 120.050 120.500 0.014 0.000 2.586 27 R HA 0.381 4.724 4.340 0.005 0.000 0.306 27 R C -0.459 175.850 176.300 0.014 0.000 1.079 27 R CA -0.195 55.912 56.100 0.013 0.000 1.083 27 R CB -0.035 30.273 30.300 0.013 0.000 1.306 27 R HN 0.276 nan 8.270 nan 0.000 0.567 28 c N -0.450 118.159 118.600 0.014 0.000 2.595 28 c HA 0.667 5.240 4.570 0.005 0.000 0.338 28 c C 0.103 174.199 174.090 0.010 0.000 1.219 28 c CA -1.055 55.282 56.329 0.014 0.000 1.811 28 c CB 2.032 44.552 42.510 0.017 0.000 2.313 28 c HN 0.468 nan 8.230 nan 0.000 0.499 29 S N -0.027 115.678 115.700 0.009 0.000 2.566 29 S HA 0.533 5.006 4.470 0.005 0.000 0.324 29 S C -0.967 173.636 174.600 0.005 0.000 1.081 29 S CA -0.455 57.748 58.200 0.007 0.000 1.105 29 S CB 0.154 63.358 63.200 0.005 0.000 0.981 29 S HN 0.752 nan 8.310 nan 0.000 0.464 30 c N 3.473 122.076 118.600 0.006 0.000 2.255 30 c HA 0.733 5.306 4.570 0.005 0.000 0.326 30 c C 0.390 174.482 174.090 0.003 0.000 1.258 30 c CA -0.641 55.691 56.329 0.004 0.000 1.676 30 c CB -0.176 42.337 42.510 0.006 0.000 2.314 30 c HN 0.899 nan 8.230 nan 0.000 0.509 31 S N 2.548 118.248 115.700 0.001 0.000 2.669 31 S HA 0.713 5.186 4.470 0.005 0.000 0.315 31 S C 0.653 175.252 174.600 -0.001 0.000 1.106 31 S CA 0.444 58.644 58.200 0.000 0.000 1.107 31 S CB 1.070 64.270 63.200 -0.000 0.000 0.990 31 S HN 1.474 nan 8.310 nan 0.000 0.471 32 G N 3.193 111.993 108.800 -0.000 0.000 2.556 32 G HA2 -0.338 3.625 3.960 0.005 0.000 0.283 32 G HA3 -0.338 3.625 3.960 0.005 0.000 0.283 32 G C 0.707 175.607 174.900 -0.002 0.000 1.177 32 G CA 0.441 45.540 45.100 -0.001 0.000 0.978 32 G HN 1.207 nan 8.290 nan 0.000 0.554 33 T N -0.848 113.703 114.554 -0.004 0.000 3.206 33 T HA 0.493 4.846 4.350 0.005 0.000 0.253 33 T C 0.391 175.085 174.700 -0.010 0.000 1.042 33 T CA 1.023 63.119 62.100 -0.006 0.000 0.931 33 T CB 0.062 68.925 68.868 -0.007 0.000 1.029 33 T HN 0.642 nan 8.240 nan 0.000 0.564 34 E N 1.248 121.442 120.200 -0.010 0.000 2.134 34 E HA 0.491 4.844 4.350 0.005 0.000 0.278 34 E C -1.133 175.461 176.600 -0.009 0.000 0.959 34 E CA -0.828 55.564 56.400 -0.014 0.000 0.783 34 E CB 1.241 30.933 29.700 -0.013 0.000 1.095 34 E HN 0.270 nan 8.360 nan 0.000 0.399 35 I N 3.257 123.819 120.570 -0.012 0.000 2.355 35 I HA 0.262 4.435 4.170 0.005 0.000 0.288 35 I C -0.168 175.946 176.117 -0.005 0.000 0.999 35 I CA -0.322 60.975 61.300 -0.004 0.000 1.163 35 I CB 1.124 39.125 38.000 0.001 0.000 1.316 35 I HN 0.254 nan 8.210 nan 0.000 0.454 36 R N 5.107 125.607 120.500 0.001 0.000 2.439 36 R HA 0.662 5.005 4.340 0.005 0.000 0.310 36 R C -1.159 175.146 176.300 0.008 0.000 0.955 36 R CA -0.508 55.594 56.100 0.002 0.000 0.853 36 R CB 1.549 31.850 30.300 0.002 0.000 1.171 36 R HN 0.658 nan 8.270 nan 0.000 0.449 37 c N 2.255 120.862 118.600 0.012 0.000 3.465 37 c HA 0.355 4.928 4.570 0.005 0.000 0.193 37 c C -0.338 173.760 174.090 0.014 0.000 1.515 37 c CA -1.539 54.799 56.329 0.016 0.000 1.340 37 c CB -1.017 41.508 42.510 0.024 0.000 1.928 37 c HN 0.691 nan 8.230 nan 0.000 0.510 38 N N 0.793 119.499 118.700 0.009 0.000 2.498 38 N HA 0.306 5.049 4.740 0.005 0.000 0.287 38 N C 0.405 175.917 175.510 0.004 0.000 1.097 38 N CA 0.293 53.346 53.050 0.005 0.000 0.973 38 N CB 1.277 39.766 38.487 0.004 0.000 1.153 38 N HN 0.464 nan 8.380 nan 0.000 0.472 39 S N 0.420 116.120 115.700 0.001 0.000 3.628 39 S HA -0.168 4.305 4.470 0.005 0.000 0.373 39 S C 0.533 175.134 174.600 0.003 0.000 0.968 39 S CA 0.726 58.926 58.200 -0.000 0.000 1.215 39 S CB -0.896 62.304 63.200 -0.001 0.000 0.912 39 S HN 0.608 nan 8.310 nan 0.000 0.495 40 K N 0.071 120.474 120.400 0.005 0.000 2.506 40 K HA 0.437 4.760 4.320 0.005 0.000 0.204 40 K C 1.140 177.744 176.600 0.006 0.000 1.045 40 K CA 0.507 56.798 56.287 0.006 0.000 1.074 40 K CB 0.625 33.131 32.500 0.009 0.000 0.842 40 K HN 0.659 nan 8.250 nan 0.000 0.514 41 G N 1.554 110.357 108.800 0.005 0.000 2.258 41 G HA2 -0.300 3.663 3.960 0.005 0.000 0.274 41 G HA3 -0.300 3.663 3.960 0.005 0.000 0.274 41 G C -0.066 174.838 174.900 0.006 0.000 1.021 41 G CA 0.216 45.319 45.100 0.004 0.000 0.798 41 G HN 0.245 nan 8.290 nan 0.000 0.507 42 L N 0.092 121.321 121.223 0.010 0.000 2.453 42 L HA 0.324 4.667 4.340 0.005 0.000 0.272 42 L C 1.924 178.801 176.870 0.012 0.000 1.182 42 L CA 0.676 55.524 54.840 0.013 0.000 0.858 42 L CB 0.782 42.854 42.059 0.021 0.000 1.120 42 L HN 0.381 nan 8.230 nan 0.000 0.474 43 T N -3.174 111.386 114.554 0.009 0.000 3.023 43 T HA 0.162 4.515 4.350 0.005 0.000 0.253 43 T C 0.422 175.126 174.700 0.006 0.000 1.038 43 T CA 0.163 62.266 62.100 0.006 0.000 0.962 43 T CB 0.217 69.086 68.868 0.002 0.000 1.018 43 T HN 0.619 nan 8.240 nan 0.000 0.521 44 S N -0.035 115.670 115.700 0.009 0.000 2.570 44 S HA 0.632 5.105 4.470 0.005 0.000 0.270 44 S C -0.839 173.772 174.600 0.019 0.000 1.149 44 S CA -0.897 57.306 58.200 0.005 0.000 0.837 44 S CB 1.410 64.607 63.200 -0.005 0.000 1.124 44 S HN 0.082 nan 8.310 nan 0.000 0.465 45 V N 2.680 122.604 119.914 0.017 0.000 2.673 45 V HA 0.235 4.358 4.120 0.005 0.000 0.303 45 V C -1.981 174.137 176.094 0.040 0.000 1.046 45 V CA -0.711 61.619 62.300 0.049 0.000 1.126 45 V CB -0.196 31.646 31.823 0.031 0.000 0.934 45 V HN 0.788 nan 8.190 nan 0.000 0.487 46 P HA 0.091 nan 4.420 nan 0.000 0.266 46 P C 0.938 178.263 177.300 0.041 0.000 1.195 46 P CA 0.089 63.215 63.100 0.043 0.000 0.768 46 P CB 0.486 32.215 31.700 0.049 0.000 0.838 47 T N -1.360 113.210 114.554 0.027 0.000 3.043 47 T HA 0.051 4.404 4.350 0.005 0.000 0.263 47 T C 1.464 176.180 174.700 0.027 0.000 1.094 47 T CA 0.750 62.864 62.100 0.022 0.000 1.127 47 T CB -0.522 68.353 68.868 0.012 0.000 0.905 47 T HN 0.430 nan 8.240 nan 0.000 0.490 48 G N 1.515 110.332 108.800 0.028 0.000 3.591 48 G HA2 0.452 4.415 3.960 0.005 0.000 0.282 48 G HA3 0.452 4.415 3.960 0.005 0.000 0.282 48 G C 0.152 175.071 174.900 0.033 0.000 1.238 48 G CA -0.705 44.411 45.100 0.027 0.000 0.993 48 G HN 0.571 nan 8.290 nan 0.000 0.542 49 I N 2.879 123.477 120.570 0.046 0.000 2.587 49 I HA 0.123 4.296 4.170 0.005 0.000 0.284 49 I C -1.383 174.760 176.117 0.043 0.000 1.134 49 I CA -1.469 59.861 61.300 0.051 0.000 1.410 49 I CB 0.669 38.716 38.000 0.078 0.000 1.392 49 I HN 0.084 nan 8.210 nan 0.000 0.545 50 P HA 0.032 nan 4.420 nan 0.000 0.271 50 P C 0.499 177.816 177.300 0.029 0.000 1.218 50 P CA -0.317 62.799 63.100 0.026 0.000 0.780 50 P CB 0.987 32.698 31.700 0.019 0.000 0.901 51 S N 0.156 115.873 115.700 0.028 0.000 2.607 51 S HA -0.080 4.393 4.470 0.005 0.000 0.224 51 S C 1.412 176.025 174.600 0.021 0.000 0.969 51 S CA 0.686 58.904 58.200 0.030 0.000 0.927 51 S CB -0.944 62.274 63.200 0.029 0.000 0.772 51 S HN 0.555 nan 8.310 nan 0.000 0.533 52 S N 0.963 116.672 115.700 0.016 0.000 2.593 52 S HA 0.530 5.003 4.470 0.005 0.000 0.217 52 S C 0.837 175.439 174.600 0.005 0.000 0.966 52 S CA -0.041 58.165 58.200 0.010 0.000 0.914 52 S CB -0.464 62.741 63.200 0.008 0.000 0.776 52 S HN 0.732 nan 8.310 nan 0.000 0.523 53 A N 2.278 125.102 122.820 0.006 0.000 2.567 53 A HA 0.390 4.713 4.320 0.005 0.000 0.240 53 A C 1.368 178.943 177.584 -0.015 0.000 1.053 53 A CA 0.511 52.545 52.037 -0.004 0.000 0.755 53 A CB -0.029 18.970 19.000 -0.001 0.000 0.978 53 A HN 0.615 nan 8.150 nan 0.000 0.507 54 T N -0.109 114.431 114.554 -0.024 0.000 2.971 54 T HA 0.311 4.664 4.350 0.005 0.000 0.252 54 T C 0.605 175.274 174.700 -0.053 0.000 1.022 54 T CA 0.030 62.110 62.100 -0.033 0.000 0.980 54 T CB 0.134 68.986 68.868 -0.026 0.000 1.044 54 T HN 0.668 nan 8.240 nan 0.000 0.501 55 R N 0.376 120.844 120.500 -0.053 0.000 2.564 55 R HA 0.681 5.024 4.340 0.005 0.000 0.284 55 R C -2.266 173.993 176.300 -0.069 0.000 1.031 55 R CA -0.830 55.228 56.100 -0.071 0.000 0.904 55 R CB 2.349 32.614 30.300 -0.058 0.000 1.199 55 R HN 0.190 nan 8.270 nan 0.000 0.443 56 L N 1.688 122.852 121.223 -0.098 0.000 2.438 56 L HA 0.446 4.789 4.340 0.005 0.000 0.270 56 L C -1.216 175.604 176.870 -0.084 0.000 0.972 56 L CA -0.145 54.643 54.840 -0.087 0.000 0.831 56 L CB 2.073 44.057 42.059 -0.124 0.000 1.273 56 L HN 0.598 nan 8.230 nan 0.000 0.405 57 E N 5.965 126.141 120.200 -0.041 0.000 2.191 57 E HA 0.464 4.817 4.350 0.005 0.000 0.263 57 E C -0.871 175.729 176.600 0.001 0.000 0.881 57 E CA -0.355 56.032 56.400 -0.021 0.000 0.757 57 E CB 1.956 31.652 29.700 -0.008 0.000 1.147 57 E HN 0.607 nan 8.360 nan 0.000 0.414 58 L N 2.975 124.205 121.223 0.012 0.000 3.083 58 L HA 0.270 4.613 4.340 0.005 0.000 0.286 58 L C -0.189 176.692 176.870 0.019 0.000 1.307 58 L CA -0.168 54.691 54.840 0.032 0.000 0.897 58 L CB 0.233 42.335 42.059 0.071 0.000 1.306 58 L HN 0.390 nan 8.230 nan 0.000 0.569 59 E N -0.122 120.080 120.200 0.003 0.000 2.366 59 E HA 0.256 4.609 4.350 0.005 0.000 0.266 59 E C 0.348 176.937 176.600 -0.018 0.000 1.051 59 E CA -0.360 56.029 56.400 -0.018 0.000 0.884 59 E CB 0.754 30.441 29.700 -0.023 0.000 1.006 59 E HN 0.200 nan 8.360 nan 0.000 0.417 60 S N 1.111 116.790 115.700 -0.034 0.000 3.628 60 S HA -0.201 4.272 4.470 0.005 0.000 0.373 60 S C -0.512 174.080 174.600 -0.012 0.000 0.968 60 S CA 0.847 59.031 58.200 -0.027 0.000 1.215 60 S CB -1.458 61.728 63.200 -0.024 0.000 0.912 60 S HN 0.605 nan 8.310 nan 0.000 0.495 61 N N 0.379 119.075 118.700 -0.007 0.000 3.312 61 N HA 0.526 5.269 4.740 0.005 0.000 0.361 61 N C 0.090 175.600 175.510 0.000 0.000 1.476 61 N CA -1.081 51.970 53.050 0.002 0.000 0.669 61 N CB 0.438 38.932 38.487 0.012 0.000 1.629 61 N HN -0.044 nan 8.380 nan 0.000 0.612 62 K N 0.853 121.256 120.400 0.005 0.000 2.758 62 K HA 0.347 4.670 4.320 0.005 0.000 0.208 62 K C -0.856 175.748 176.600 0.006 0.000 1.091 62 K CA -0.087 56.202 56.287 0.003 0.000 1.059 62 K CB -0.079 32.422 32.500 0.002 0.000 0.801 62 K HN 0.385 nan 8.250 nan 0.000 0.470 63 L N 0.865 122.096 121.223 0.013 0.000 2.380 63 L HA 0.157 4.500 4.340 0.005 0.000 0.273 63 L C 1.170 178.048 176.870 0.013 0.000 1.138 63 L CA 0.211 55.061 54.840 0.017 0.000 0.832 63 L CB 0.515 42.595 42.059 0.036 0.000 1.124 63 L HN 0.149 nan 8.230 nan 0.000 0.454 64 Q N 0.816 120.620 119.800 0.007 0.000 2.157 64 Q HA 0.165 4.508 4.340 0.005 0.000 0.235 64 Q C -0.359 175.641 176.000 0.000 0.000 0.803 64 Q CA -0.101 55.704 55.803 0.003 0.000 0.967 64 Q CB 1.346 30.083 28.738 -0.002 0.000 1.150 64 Q HN 0.864 nan 8.270 nan 0.000 0.482 65 S N -0.871 114.827 115.700 -0.003 0.000 2.611 65 S HA 0.669 5.142 4.470 0.005 0.000 0.268 65 S C -1.418 173.163 174.600 -0.031 0.000 1.156 65 S CA -0.928 57.263 58.200 -0.016 0.000 0.817 65 S CB 1.265 64.452 63.200 -0.023 0.000 1.122 65 S HN 0.092 nan 8.310 nan 0.000 0.466 66 L N 0.870 122.057 121.223 -0.060 0.000 2.408 66 L HA 0.610 4.953 4.340 0.005 0.000 0.268 66 L C -2.749 174.038 176.870 -0.138 0.000 0.986 66 L CA -2.143 52.626 54.840 -0.120 0.000 0.820 66 L CB 2.329 44.294 42.059 -0.156 0.000 1.303 66 L HN 0.496 nan 8.230 nan 0.000 0.411 67 P HA 0.092 nan 4.420 nan 0.000 0.271 67 P C -0.894 176.327 177.300 -0.132 0.000 1.218 67 P CA -0.241 62.792 63.100 -0.112 0.000 0.780 67 P CB 0.358 31.991 31.700 -0.112 0.000 0.901 68 H N 1.247 120.231 119.070 -0.143 0.000 2.886 68 H HA 0.315 4.874 4.556 0.006 0.000 0.329 68 H C 1.529 176.774 175.328 -0.138 0.000 1.044 68 H CA 1.646 57.610 56.048 -0.139 0.000 1.456 68 H CB -0.206 29.495 29.762 -0.101 0.000 1.464 68 H HN 0.734 nan 8.280 nan 0.000 0.573 69 G N 3.255 111.805 108.800 -0.418 0.000 2.168 69 G HA2 -0.372 3.591 3.960 0.005 0.000 0.263 69 G HA3 -0.372 3.591 3.960 0.005 0.000 0.263 69 G C 1.277 176.072 174.900 -0.175 0.000 0.977 69 G CA 0.615 45.587 45.100 -0.214 0.000 0.659 69 G HN 0.702 nan 8.290 nan 0.000 0.533 70 V N -0.612 119.117 119.914 -0.307 0.000 2.453 70 V HA -0.058 4.065 4.120 0.005 0.000 0.252 70 V C 2.066 177.985 176.094 -0.292 0.000 1.068 70 V CA 2.747 64.818 62.300 -0.382 0.000 1.070 70 V CB -0.331 31.107 31.823 -0.641 0.000 0.664 70 V HN 0.555 nan 8.190 nan 0.000 0.461 71 F N -0.929 119.016 119.950 -0.009 0.000 2.664 71 F HA 0.204 4.734 4.527 0.005 0.000 0.303 71 F C 1.704 177.516 175.800 0.019 0.000 1.092 71 F CA -0.162 57.850 58.000 0.021 0.000 1.305 71 F CB 0.045 39.083 39.000 0.063 0.000 1.054 71 F HN 0.150 nan 8.300 nan 0.000 0.565 72 D N 1.191 121.669 120.400 0.129 0.000 2.190 72 D HA -0.177 4.466 4.640 0.005 0.000 0.200 72 D C 1.784 178.134 176.300 0.084 0.000 0.992 72 D CA 1.386 55.438 54.000 0.087 0.000 0.854 72 D CB -0.099 40.722 40.800 0.035 0.000 0.936 72 D HN 0.272 nan 8.370 nan 0.000 0.462 73 K N -0.260 120.191 120.400 0.086 0.000 2.426 73 K HA 0.147 4.470 4.320 0.005 0.000 0.193 73 K C 0.626 177.269 176.600 0.072 0.000 1.028 73 K CA 0.007 56.335 56.287 0.067 0.000 1.047 73 K CB 0.378 32.911 32.500 0.055 0.000 0.821 73 K HN 0.149 nan 8.250 nan 0.000 0.513 74 L N 2.424 123.707 121.223 0.099 0.000 2.727 74 L HA 0.058 4.400 4.340 0.005 0.000 0.237 74 L C 1.402 178.303 176.870 0.052 0.000 1.370 74 L CA -0.099 54.785 54.840 0.074 0.000 1.248 74 L CB -0.634 41.478 42.059 0.089 0.000 1.556 74 L HN 0.179 nan 8.230 nan 0.000 0.420 75 T N -3.889 110.693 114.554 0.047 0.000 3.072 75 T HA -0.104 4.249 4.350 0.005 0.000 0.266 75 T C 1.412 176.124 174.700 0.020 0.000 1.127 75 T CA 0.573 62.696 62.100 0.038 0.000 1.107 75 T CB 0.048 68.939 68.868 0.038 0.000 0.910 75 T HN 0.322 nan 8.240 nan 0.000 0.513 76 Q N 0.163 119.969 119.800 0.011 0.000 2.319 76 Q HA 0.360 4.703 4.340 0.005 0.000 0.202 76 Q C 0.028 176.018 176.000 -0.016 0.000 0.896 76 Q CA -0.238 55.564 55.803 -0.001 0.000 0.942 76 Q CB -0.154 28.584 28.738 0.000 0.000 1.083 76 Q HN 0.400 nan 8.270 nan 0.000 0.510 77 L N 1.200 122.408 121.223 -0.024 0.000 2.513 77 L HA -0.005 4.338 4.340 0.005 0.000 0.272 77 L C 1.221 178.052 176.870 -0.065 0.000 1.187 77 L CA 1.136 55.943 54.840 -0.056 0.000 0.895 77 L CB 0.669 42.679 42.059 -0.083 0.000 1.147 77 L HN -0.004 nan 8.230 nan 0.000 0.483 78 T N 2.847 117.355 114.554 -0.077 0.000 2.990 78 T HA 0.105 4.458 4.350 0.005 0.000 0.250 78 T C 0.401 175.025 174.700 -0.127 0.000 1.041 78 T CA 0.205 62.255 62.100 -0.083 0.000 1.010 78 T CB 0.098 68.928 68.868 -0.064 0.000 1.003 78 T HN 0.443 nan 8.240 nan 0.000 0.499 79 K N 1.202 121.513 120.400 -0.149 0.000 2.535 79 K HA 0.543 4.866 4.320 0.005 0.000 0.250 79 K C -2.214 174.252 176.600 -0.224 0.000 0.948 79 K CA -0.819 55.342 56.287 -0.211 0.000 0.796 79 K CB 1.634 34.013 32.500 -0.202 0.000 1.216 79 K HN -0.006 nan 8.250 nan 0.000 0.432 80 L N 2.730 123.788 121.223 -0.275 0.000 2.376 80 L HA 0.522 4.865 4.340 0.005 0.000 0.275 80 L C -1.498 175.243 176.870 -0.215 0.000 0.987 80 L CA 0.052 54.729 54.840 -0.271 0.000 0.828 80 L CB 2.018 43.870 42.059 -0.345 0.000 1.249 80 L HN 0.613 nan 8.230 nan 0.000 0.409 81 S N 5.089 120.712 115.700 -0.127 0.000 2.561 81 S HA 0.666 5.139 4.470 0.005 0.000 0.303 81 S C -0.186 174.423 174.600 0.016 0.000 1.110 81 S CA -0.541 57.655 58.200 -0.007 0.000 1.034 81 S CB 0.825 64.061 63.200 0.060 0.000 1.010 81 S HN 0.699 nan 8.310 nan 0.000 0.482 82 L N 3.665 124.917 121.223 0.048 0.000 3.267 82 L HA 0.286 4.629 4.340 0.005 0.000 0.289 82 L C 0.680 177.536 176.870 -0.022 0.000 1.260 82 L CA -0.397 54.472 54.840 0.048 0.000 1.034 82 L CB 0.397 42.530 42.059 0.123 0.000 1.413 82 L HN 0.695 nan 8.230 nan 0.000 0.594 83 S N 0.110 115.741 115.700 -0.115 0.000 2.563 83 S HA 0.055 4.528 4.470 0.005 0.000 0.284 83 S C 0.486 174.947 174.600 -0.231 0.000 1.331 83 S CA -0.121 57.868 58.200 -0.352 0.000 1.047 83 S CB 1.111 63.790 63.200 -0.867 0.000 0.859 83 S HN 0.498 nan 8.310 nan 0.000 0.514 84 Q N 0.949 120.610 119.800 -0.231 0.000 2.455 84 Q HA -0.206 4.137 4.340 0.005 0.000 0.343 84 Q C -1.027 174.934 176.000 -0.066 0.000 1.458 84 Q CA 0.554 56.281 55.803 -0.127 0.000 0.923 84 Q CB -1.449 27.220 28.738 -0.115 0.000 1.149 84 Q HN 0.888 nan 8.270 nan 0.000 0.357 85 N N 0.329 119.002 118.700 -0.046 0.000 3.479 85 N HA 0.365 5.108 4.740 0.005 0.000 0.336 85 N C -0.968 174.535 175.510 -0.012 0.000 1.623 85 N CA -0.511 52.529 53.050 -0.017 0.000 0.759 85 N CB 0.981 39.470 38.487 0.003 0.000 2.016 85 N HN 0.297 nan 8.380 nan 0.000 0.637 86 Q N 0.863 120.663 119.800 -0.001 0.000 2.506 86 Q HA 0.500 4.843 4.340 0.005 0.000 0.380 86 Q C -0.782 175.221 176.000 0.006 0.000 0.867 86 Q CA -0.056 55.746 55.803 -0.001 0.000 1.093 86 Q CB 0.599 29.335 28.738 -0.004 0.000 1.388 86 Q HN 0.415 nan 8.270 nan 0.000 0.400 87 I N 0.953 121.534 120.570 0.017 0.000 2.441 87 I HA 0.036 4.209 4.170 0.005 0.000 0.287 87 I C 1.116 177.244 176.117 0.018 0.000 1.049 87 I CA 0.161 61.475 61.300 0.024 0.000 1.381 87 I CB 1.268 39.298 38.000 0.050 0.000 1.409 87 I HN 0.392 nan 8.210 nan 0.000 0.523 88 Q N 3.419 123.225 119.800 0.009 0.000 2.396 88 Q HA 0.112 4.455 4.340 0.005 0.000 0.220 88 Q C 0.262 176.263 176.000 0.002 0.000 0.900 88 Q CA 0.240 56.044 55.803 0.002 0.000 0.925 88 Q CB 0.728 29.463 28.738 -0.006 0.000 1.065 88 Q HN 0.845 nan 8.270 nan 0.000 0.535 89 S N -0.630 115.070 115.700 0.000 0.000 2.607 89 S HA 0.615 5.088 4.470 0.005 0.000 0.273 89 S C -1.204 173.384 174.600 -0.019 0.000 1.148 89 S CA -0.965 57.230 58.200 -0.009 0.000 0.833 89 S CB 1.305 64.493 63.200 -0.021 0.000 1.130 89 S HN 0.107 nan 8.310 nan 0.000 0.470 90 L N 1.341 122.537 121.223 -0.045 0.000 2.346 90 L HA 0.596 4.939 4.340 0.005 0.000 0.274 90 L C -2.516 174.272 176.870 -0.136 0.000 1.007 90 L CA -2.391 52.389 54.840 -0.100 0.000 0.818 90 L CB 1.998 43.975 42.059 -0.137 0.000 1.284 90 L HN 0.518 nan 8.230 nan 0.000 0.424 91 P HA 0.078 nan 4.420 nan 0.000 0.271 91 P C -1.083 176.103 177.300 -0.190 0.000 1.218 91 P CA -0.420 62.598 63.100 -0.137 0.000 0.780 91 P CB 0.446 32.027 31.700 -0.198 0.000 0.901 92 D N 1.356 121.709 120.400 -0.077 0.000 2.455 92 D HA 0.196 4.839 4.640 0.005 0.000 0.241 92 D C 1.520 177.712 176.300 -0.179 0.000 1.138 92 D CA 1.351 55.295 54.000 -0.093 0.000 0.877 92 D CB 0.031 40.838 40.800 0.011 0.000 1.187 92 D HN 0.668 nan 8.370 nan 0.000 0.451 93 G N 1.489 110.177 108.800 -0.186 0.000 2.203 93 G HA2 -0.322 3.641 3.960 0.005 0.000 0.263 93 G HA3 -0.322 3.641 3.960 0.005 0.000 0.263 93 G C 1.109 175.854 174.900 -0.259 0.000 1.012 93 G CA 0.441 45.439 45.100 -0.171 0.000 0.749 93 G HN 0.517 nan 8.290 nan 0.000 0.512 94 V N -1.174 118.485 119.914 -0.425 0.000 2.720 94 V HA 0.097 4.220 4.120 0.005 0.000 0.256 94 V C 1.943 177.867 176.094 -0.283 0.000 1.082 94 V CA 2.433 64.441 62.300 -0.487 0.000 1.101 94 V CB -0.349 31.065 31.823 -0.682 0.000 0.693 94 V HN 0.549 nan 8.190 nan 0.000 0.479 95 F N -1.116 118.874 119.950 0.068 0.000 2.682 95 F HA 0.253 4.782 4.527 0.004 0.000 0.308 95 F C 1.683 177.531 175.800 0.080 0.000 1.093 95 F CA -0.286 57.783 58.000 0.114 0.000 1.244 95 F CB 0.169 39.264 39.000 0.158 0.000 1.052 95 F HN 0.135 nan 8.300 nan 0.000 0.573 96 D N 0.889 121.387 120.400 0.163 0.000 2.182 96 D HA -0.124 4.518 4.640 0.005 0.000 0.201 96 D C 1.929 178.292 176.300 0.104 0.000 0.986 96 D CA 1.143 55.212 54.000 0.115 0.000 0.847 96 D CB -0.029 40.801 40.800 0.050 0.000 0.942 96 D HN 0.117 nan 8.370 nan 0.000 0.467 97 K N 0.152 120.615 120.400 0.105 0.000 2.426 97 K HA 0.135 4.458 4.320 0.005 0.000 0.193 97 K C 1.042 177.698 176.600 0.093 0.000 1.028 97 K CA 0.010 56.349 56.287 0.088 0.000 1.047 97 K CB 0.295 32.843 32.500 0.079 0.000 0.821 97 K HN 0.253 nan 8.250 nan 0.000 0.513 98 L N 2.621 123.918 121.223 0.123 0.000 2.955 98 L HA 0.081 4.423 4.340 0.005 0.000 0.238 98 L C 1.334 178.242 176.870 0.062 0.000 1.359 98 L CA -0.144 54.750 54.840 0.089 0.000 1.214 98 L CB -0.800 41.321 42.059 0.104 0.000 1.600 98 L HN 0.083 nan 8.230 nan 0.000 0.442 99 T N -3.806 110.783 114.554 0.058 0.000 2.996 99 T HA -0.175 4.178 4.350 0.005 0.000 0.271 99 T C 1.426 176.141 174.700 0.025 0.000 1.126 99 T CA 1.015 63.143 62.100 0.047 0.000 1.103 99 T CB -0.132 68.763 68.868 0.045 0.000 0.870 99 T HN 0.402 nan 8.240 nan 0.000 0.528 100 K N -0.076 120.330 120.400 0.011 0.000 2.358 100 K HA 0.312 4.635 4.320 0.005 0.000 0.197 100 K C -0.117 176.467 176.600 -0.027 0.000 1.025 100 K CA -0.538 55.746 56.287 -0.005 0.000 1.104 100 K CB 0.122 32.618 32.500 -0.007 0.000 0.855 100 K HN 0.214 nan 8.250 nan 0.000 0.531 101 L N 1.323 122.525 121.223 -0.035 0.000 2.601 101 L HA -0.083 4.260 4.340 0.005 0.000 0.277 101 L C 0.986 177.810 176.870 -0.078 0.000 1.219 101 L CA 1.342 56.136 54.840 -0.076 0.000 0.915 101 L CB 0.752 42.754 42.059 -0.094 0.000 1.160 101 L HN 0.025 nan 8.230 nan 0.000 0.494 102 T N 4.553 119.048 114.554 -0.099 0.000 2.978 102 T HA 0.393 4.746 4.350 0.005 0.000 0.248 102 T C 0.406 175.031 174.700 -0.125 0.000 1.018 102 T CA 0.234 62.282 62.100 -0.086 0.000 1.026 102 T CB 0.167 68.994 68.868 -0.067 0.000 1.032 102 T HN 0.327 nan 8.240 nan 0.000 0.485 103 I N 2.118 122.568 120.570 -0.200 0.000 2.478 103 I HA 0.461 4.634 4.170 0.005 0.000 0.287 103 I C -1.694 174.180 176.117 -0.406 0.000 1.042 103 I CA -0.985 60.120 61.300 -0.326 0.000 1.067 103 I CB 2.458 40.191 38.000 -0.445 0.000 1.233 103 I HN -0.030 nan 8.210 nan 0.000 0.431 104 L N 8.148 129.155 121.223 -0.361 0.000 2.377 104 L HA 0.465 4.808 4.340 0.005 0.000 0.270 104 L C -1.688 175.126 176.870 -0.092 0.000 0.991 104 L CA -0.178 54.475 54.840 -0.310 0.000 0.851 104 L CB 0.740 42.585 42.059 -0.356 0.000 1.218 104 L HN 0.363 nan 8.230 nan 0.000 0.420 105 Y N 6.175 126.414 120.300 -0.103 0.000 2.342 105 Y HA 0.425 4.972 4.550 -0.005 0.000 0.338 105 Y C 0.575 176.502 175.900 0.044 0.000 0.965 105 Y CA -0.938 57.156 58.100 -0.011 0.000 1.159 105 Y CB 1.520 39.999 38.460 0.031 0.000 1.157 105 Y HN 0.505 nan 8.280 nan 0.000 0.486 106 L N 3.847 125.233 121.223 0.272 0.000 3.333 106 L HA 0.114 4.457 4.340 0.005 0.000 0.299 106 L C 0.304 177.260 176.870 0.143 0.000 1.256 106 L CA -0.430 54.525 54.840 0.192 0.000 1.037 106 L CB -0.034 42.175 42.059 0.250 0.000 1.423 106 L HN 0.664 nan 8.230 nan 0.000 0.605 107 H N -0.053 118.990 119.070 -0.046 0.000 2.607 107 H HA 0.221 4.780 4.556 0.005 0.000 0.367 107 H C -0.322 174.964 175.328 -0.071 0.000 1.181 107 H CA -0.190 55.801 56.048 -0.095 0.000 1.402 107 H CB 0.665 30.284 29.762 -0.239 0.000 1.474 107 H HN 0.125 nan 8.280 nan 0.000 0.596 108 E N 0.394 120.578 120.200 -0.027 0.000 2.287 108 E HA -0.193 4.160 4.350 0.005 0.000 0.229 108 E C -0.569 175.991 176.600 -0.066 0.000 1.194 108 E CA 0.332 56.691 56.400 -0.070 0.000 0.704 108 E CB -1.234 28.383 29.700 -0.140 0.000 1.216 108 E HN 0.715 nan 8.360 nan 0.000 0.381 109 N N -0.023 118.663 118.700 -0.024 0.000 3.512 109 N HA 0.348 5.091 4.740 0.005 0.000 0.360 109 N C 0.150 175.657 175.510 -0.005 0.000 1.593 109 N CA -0.605 52.439 53.050 -0.010 0.000 0.672 109 N CB 0.827 39.323 38.487 0.016 0.000 2.105 109 N HN -0.098 nan 8.380 nan 0.000 0.645 110 K N 1.185 121.586 120.400 0.001 0.000 2.792 110 K HA 0.386 4.709 4.320 0.005 0.000 0.207 110 K C -0.458 176.138 176.600 -0.006 0.000 1.103 110 K CA -0.175 56.107 56.287 -0.008 0.000 1.048 110 K CB 0.044 32.539 32.500 -0.009 0.000 0.777 110 K HN 0.409 nan 8.250 nan 0.000 0.468 111 L N 1.752 122.980 121.223 0.009 0.000 2.559 111 L HA -0.021 4.322 4.340 0.005 0.000 0.274 111 L C 1.324 178.187 176.870 -0.013 0.000 1.205 111 L CA 0.597 55.447 54.840 0.017 0.000 0.907 111 L CB 0.235 42.330 42.059 0.061 0.000 1.153 111 L HN 0.168 nan 8.230 nan 0.000 0.490 112 Q N 1.737 121.530 119.800 -0.013 0.000 2.319 112 Q HA 0.130 4.473 4.340 0.005 0.000 0.209 112 Q C 0.052 176.043 176.000 -0.015 0.000 0.884 112 Q CA 0.074 55.860 55.803 -0.028 0.000 0.938 112 Q CB 0.871 29.594 28.738 -0.024 0.000 1.098 112 Q HN 0.828 nan 8.270 nan 0.000 0.517 113 S N -0.803 114.899 115.700 0.003 0.000 2.633 113 S HA 0.471 4.944 4.470 0.005 0.000 0.271 113 S C -1.677 172.933 174.600 0.016 0.000 1.112 113 S CA -1.010 57.199 58.200 0.014 0.000 0.828 113 S CB 0.640 63.839 63.200 -0.002 0.000 1.086 113 S HN 0.104 nan 8.310 nan 0.000 0.461 114 L N 1.218 122.444 121.223 0.005 0.000 2.365 114 L HA 0.627 4.970 4.340 0.005 0.000 0.273 114 L C -2.598 174.209 176.870 -0.106 0.000 1.000 114 L CA -2.353 52.460 54.840 -0.045 0.000 0.819 114 L CB 2.082 44.125 42.059 -0.026 0.000 1.284 114 L HN 0.501 nan 8.230 nan 0.000 0.418 115 P HA 0.092 nan 4.420 nan 0.000 0.271 115 P C -0.831 176.366 177.300 -0.171 0.000 1.218 115 P CA -0.425 62.589 63.100 -0.144 0.000 0.780 115 P CB 0.376 31.981 31.700 -0.158 0.000 0.901 116 N N 1.482 120.103 118.700 -0.132 0.000 2.357 116 N HA 0.199 4.942 4.740 0.005 0.000 0.257 116 N C 1.414 176.841 175.510 -0.138 0.000 1.250 116 N CA 1.848 54.818 53.050 -0.133 0.000 0.862 116 N CB -0.423 38.005 38.487 -0.099 0.000 1.066 116 N HN 0.713 nan 8.380 nan 0.000 0.468 117 G N 0.890 109.602 108.800 -0.146 0.000 2.296 117 G HA2 -0.299 3.664 3.960 0.005 0.000 0.282 117 G HA3 -0.299 3.664 3.960 0.005 0.000 0.282 117 G C 0.992 175.826 174.900 -0.110 0.000 1.014 117 G CA 0.777 45.816 45.100 -0.102 0.000 0.812 117 G HN 0.621 nan 8.290 nan 0.000 0.508 118 V N -3.957 115.804 119.914 -0.254 0.000 2.867 118 V HA 0.069 4.192 4.120 0.005 0.000 0.260 118 V C 2.003 178.051 176.094 -0.076 0.000 1.099 118 V CA 2.013 64.146 62.300 -0.277 0.000 1.122 118 V CB -0.800 30.721 31.823 -0.504 0.000 0.708 118 V HN 0.428 nan 8.190 nan 0.000 0.490 119 F N -0.045 120.009 119.950 0.174 0.000 2.678 119 F HA 0.281 4.810 4.527 0.004 0.000 0.305 119 F C 1.782 177.656 175.800 0.123 0.000 1.090 119 F CA -0.284 57.826 58.000 0.183 0.000 1.272 119 F CB -0.031 39.080 39.000 0.184 0.000 1.060 119 F HN 0.085 nan 8.300 nan 0.000 0.576 120 D N 0.921 121.453 120.400 0.221 0.000 2.149 120 D HA -0.141 4.502 4.640 0.005 0.000 0.198 120 D C 1.869 178.250 176.300 0.135 0.000 0.990 120 D CA 1.208 55.298 54.000 0.149 0.000 0.839 120 D CB -0.068 40.780 40.800 0.080 0.000 0.948 120 D HN 0.084 nan 8.370 nan 0.000 0.460 121 K N 0.198 120.682 120.400 0.141 0.000 2.444 121 K HA 0.130 4.453 4.320 0.005 0.000 0.193 121 K C 0.710 177.377 176.600 0.112 0.000 1.024 121 K CA -0.005 56.350 56.287 0.113 0.000 1.077 121 K CB 0.234 32.796 32.500 0.103 0.000 0.833 121 K HN 0.268 nan 8.250 nan 0.000 0.517 122 L N 2.389 123.693 121.223 0.136 0.000 2.934 122 L HA 0.083 4.426 4.340 0.005 0.000 0.233 122 L C 1.293 178.206 176.870 0.072 0.000 1.358 122 L CA -0.203 54.696 54.840 0.098 0.000 1.233 122 L CB -0.677 41.444 42.059 0.103 0.000 1.594 122 L HN 0.077 nan 8.230 nan 0.000 0.439 123 T N -3.906 110.689 114.554 0.068 0.000 2.996 123 T HA -0.211 4.142 4.350 0.005 0.000 0.271 123 T C 1.362 176.086 174.700 0.039 0.000 1.126 123 T CA 1.140 63.275 62.100 0.058 0.000 1.103 123 T CB -0.068 68.831 68.868 0.053 0.000 0.870 123 T HN 0.512 nan 8.240 nan 0.000 0.528 124 Q N -0.416 119.399 119.800 0.025 0.000 2.247 124 Q HA 0.379 4.722 4.340 0.005 0.000 0.211 124 Q C -0.034 175.962 176.000 -0.005 0.000 0.861 124 Q CA -0.542 55.267 55.803 0.009 0.000 0.949 124 Q CB 0.280 29.020 28.738 0.002 0.000 1.115 124 Q HN 0.395 nan 8.270 nan 0.000 0.507 125 L N 1.738 122.955 121.223 -0.010 0.000 2.559 125 L HA -0.100 4.243 4.340 0.005 0.000 0.274 125 L C 0.705 177.560 176.870 -0.025 0.000 1.205 125 L CA 1.157 55.974 54.840 -0.038 0.000 0.907 125 L CB 0.494 42.516 42.059 -0.061 0.000 1.153 125 L HN -0.047 nan 8.230 nan 0.000 0.490 126 K N 2.837 123.221 120.400 -0.027 0.000 2.287 126 K HA 0.208 4.531 4.320 0.005 0.000 0.199 126 K C -0.302 176.311 176.600 0.022 0.000 1.061 126 K CA 0.391 56.676 56.287 -0.004 0.000 0.976 126 K CB 0.443 32.943 32.500 -0.001 0.000 0.898 126 K HN 0.626 nan 8.250 nan 0.000 0.492 127 E N 1.144 121.368 120.200 0.039 0.000 2.234 127 E HA 0.322 4.675 4.350 0.005 0.000 0.266 127 E C -1.716 174.958 176.600 0.124 0.000 0.877 127 E CA -0.671 55.838 56.400 0.181 0.000 0.758 127 E CB 2.290 32.186 29.700 0.328 0.000 1.170 127 E HN -0.132 nan 8.360 nan 0.000 0.415 128 L N 2.276 123.620 121.223 0.201 0.000 2.446 128 L HA 0.625 4.968 4.340 0.005 0.000 0.268 128 L C -1.523 175.502 176.870 0.259 0.000 0.975 128 L CA -0.422 54.453 54.840 0.059 0.000 0.848 128 L CB 1.466 43.389 42.059 -0.226 0.000 1.225 128 L HN 0.607 nan 8.230 nan 0.000 0.410 129 A N 5.588 128.522 122.820 0.190 0.000 2.271 129 A HA 0.715 5.038 4.320 0.005 0.000 0.317 129 A C -0.069 177.571 177.584 0.094 0.000 1.245 129 A CA -0.332 51.714 52.037 0.016 0.000 0.857 129 A CB 0.528 19.032 19.000 -0.827 0.000 1.175 129 A HN 0.853 nan 8.150 nan 0.000 0.512 130 L N 2.457 123.773 121.223 0.154 0.000 3.184 130 L HA 0.166 4.508 4.340 0.005 0.000 0.283 130 L C 0.257 177.216 176.870 0.148 0.000 1.218 130 L CA -0.268 54.693 54.840 0.201 0.000 1.028 130 L CB 0.120 42.365 42.059 0.310 0.000 1.400 130 L HN 0.867 nan 8.230 nan 0.000 0.591 131 D N -0.740 119.677 120.400 0.028 0.000 2.360 131 D HA -0.006 4.637 4.640 0.005 0.000 0.242 131 D C -0.156 176.108 176.300 -0.059 0.000 1.184 131 D CA 0.091 54.007 54.000 -0.140 0.000 0.930 131 D CB 0.856 41.255 40.800 -0.669 0.000 1.161 131 D HN -0.014 nan 8.370 nan 0.000 0.447 132 T N 0.579 115.098 114.554 -0.059 0.000 3.655 132 T HA -0.136 4.217 4.350 0.005 0.000 0.396 132 T C -0.431 174.265 174.700 -0.007 0.000 0.764 132 T CA 0.468 62.569 62.100 0.003 0.000 2.058 132 T CB -1.577 67.314 68.868 0.039 0.000 1.737 132 T HN 0.586 nan 8.240 nan 0.000 0.746 133 N N 0.297 118.975 118.700 -0.036 0.000 3.513 133 N HA 0.370 5.113 4.740 0.005 0.000 0.351 133 N C -0.091 175.361 175.510 -0.098 0.000 1.624 133 N CA -0.716 52.307 53.050 -0.044 0.000 0.712 133 N CB 1.035 39.511 38.487 -0.017 0.000 2.106 133 N HN 0.400 nan 8.380 nan 0.000 0.649 134 Q N 0.902 120.636 119.800 -0.110 0.000 2.217 134 Q HA 0.427 4.770 4.340 0.005 0.000 0.340 134 Q C -0.769 175.108 176.000 -0.204 0.000 0.893 134 Q CA -0.095 55.623 55.803 -0.143 0.000 1.142 134 Q CB 0.638 29.326 28.738 -0.083 0.000 1.288 134 Q HN 0.292 nan 8.270 nan 0.000 0.426 135 L N 0.814 121.831 121.223 -0.344 0.000 2.319 135 L HA 0.205 4.548 4.340 0.005 0.000 0.280 135 L C 1.086 177.577 176.870 -0.632 0.000 1.099 135 L CA 0.119 54.697 54.840 -0.436 0.000 0.828 135 L CB 0.837 42.603 42.059 -0.489 0.000 1.150 135 L HN 0.167 nan 8.230 nan 0.000 0.442 136 K N 1.024 121.275 120.400 -0.249 0.000 2.308 136 K HA 0.119 4.441 4.320 0.005 0.000 0.197 136 K C 0.345 177.089 176.600 0.239 0.000 1.049 136 K CA 0.318 56.563 56.287 -0.070 0.000 0.991 136 K CB 0.628 33.127 32.500 -0.003 0.000 0.836 136 K HN 0.762 nan 8.250 nan 0.000 0.500 137 S N -0.673 115.202 115.700 0.291 0.000 2.643 137 S HA 0.547 5.020 4.470 0.005 0.000 0.270 137 S C -0.990 173.848 174.600 0.397 0.000 1.166 137 S CA -0.959 57.506 58.200 0.442 0.000 0.815 137 S CB 1.502 64.836 63.200 0.223 0.000 1.139 137 S HN -0.063 nan 8.310 nan 0.000 0.472 138 V N -2.479 117.596 119.914 0.269 0.000 3.078 138 V HA 0.838 4.961 4.120 0.005 0.000 0.311 138 V C -3.203 172.873 176.094 -0.031 0.000 1.138 138 V CA -2.463 59.907 62.300 0.116 0.000 1.007 138 V CB 0.582 32.437 31.823 0.054 0.000 1.045 138 V HN 0.803 nan 8.190 nan 0.000 0.432 139 P HA 0.249 nan 4.420 nan 0.000 0.269 139 P C -0.793 176.293 177.300 -0.357 0.000 1.209 139 P CA 0.060 63.048 63.100 -0.187 0.000 0.776 139 P CB 0.235 31.822 31.700 -0.189 0.000 0.876 140 D N 1.181 121.366 120.400 -0.358 0.000 2.472 140 D HA 0.204 4.847 4.640 0.005 0.000 0.237 140 D C 1.517 177.302 176.300 -0.858 0.000 1.141 140 D CA 1.399 55.025 54.000 -0.624 0.000 0.875 140 D CB 0.002 40.612 40.800 -0.316 0.000 1.192 140 D HN 0.657 nan 8.370 nan 0.000 0.450 141 G N 1.954 109.753 108.800 -1.668 0.000 2.203 141 G HA2 -0.349 3.614 3.960 0.005 0.000 0.263 141 G HA3 -0.349 3.614 3.960 0.005 0.000 0.263 141 G C 1.066 175.652 174.900 -0.524 0.000 1.012 141 G CA 0.489 45.056 45.100 -0.887 0.000 0.749 141 G HN 0.551 nan 8.290 nan 0.000 0.512 142 I N -1.019 119.128 120.570 -0.705 0.000 2.454 142 I HA 0.130 4.303 4.170 0.005 0.000 0.254 142 I C 1.915 177.854 176.117 -0.297 0.000 1.156 142 I CA 1.541 62.540 61.300 -0.501 0.000 1.433 142 I CB -0.132 37.449 38.000 -0.698 0.000 1.082 142 I HN 0.325 nan 8.210 nan 0.000 0.432 143 F N -0.941 118.991 119.950 -0.030 0.000 2.678 143 F HA 0.132 4.662 4.527 0.005 0.000 0.305 143 F C 1.743 177.597 175.800 0.090 0.000 1.090 143 F CA -0.512 57.429 58.000 -0.099 0.000 1.272 143 F CB -0.151 38.437 39.000 -0.686 0.000 1.060 143 F HN -0.040 nan 8.300 nan 0.000 0.576 144 D N 0.883 121.448 120.400 0.276 0.000 2.158 144 D HA -0.147 4.496 4.640 0.005 0.000 0.197 144 D C 2.090 178.527 176.300 0.229 0.000 0.995 144 D CA 1.128 55.303 54.000 0.293 0.000 0.846 144 D CB -0.163 40.762 40.800 0.208 0.000 0.941 144 D HN 0.126 nan 8.370 nan 0.000 0.456 145 R N 0.068 120.679 120.500 0.184 0.000 2.307 145 R HA 0.101 4.444 4.340 0.005 0.000 0.199 145 R C 0.752 177.146 176.300 0.157 0.000 1.000 145 R CA -0.027 56.164 56.100 0.151 0.000 1.023 145 R CB -0.251 30.126 30.300 0.129 0.000 0.908 145 R HN 0.290 nan 8.270 nan 0.000 0.473 146 L N 2.743 124.083 121.223 0.194 0.000 2.416 146 L HA 0.039 4.382 4.340 0.005 0.000 0.243 146 L C 1.426 178.381 176.870 0.141 0.000 1.373 146 L CA -0.049 54.886 54.840 0.158 0.000 1.227 146 L CB -0.165 41.990 42.059 0.159 0.000 1.428 146 L HN 0.118 nan 8.230 nan 0.000 0.425 147 T N -4.841 109.779 114.554 0.110 0.000 3.051 147 T HA -0.083 4.270 4.350 0.005 0.000 0.269 147 T C 1.457 176.192 174.700 0.057 0.000 1.127 147 T CA 0.789 62.940 62.100 0.086 0.000 1.107 147 T CB 0.117 69.027 68.868 0.070 0.000 0.898 147 T HN 0.352 nan 8.240 nan 0.000 0.517 148 S N 0.349 116.078 115.700 0.048 0.000 2.554 148 S HA 0.399 4.872 4.470 0.005 0.000 0.226 148 S C 0.210 174.822 174.600 0.019 0.000 0.980 148 S CA -0.661 57.555 58.200 0.026 0.000 0.939 148 S CB -0.154 63.057 63.200 0.017 0.000 0.832 148 S HN 0.403 nan 8.310 nan 0.000 0.486 149 L N 2.376 123.619 121.223 0.035 0.000 2.499 149 L HA 0.095 4.438 4.340 0.005 0.000 0.273 149 L C 0.898 177.767 176.870 -0.002 0.000 1.195 149 L CA 1.189 56.042 54.840 0.022 0.000 0.882 149 L CB 0.544 42.638 42.059 0.058 0.000 1.133 149 L HN 0.154 nan 8.230 nan 0.000 0.483 150 Q N 2.790 122.577 119.800 -0.022 0.000 2.422 150 Q HA 0.271 4.614 4.340 0.005 0.000 0.255 150 Q C -0.448 175.491 176.000 -0.102 0.000 0.864 150 Q CA 0.233 56.006 55.803 -0.051 0.000 0.968 150 Q CB 0.839 29.556 28.738 -0.035 0.000 1.130 150 Q HN 0.552 nan 8.270 nan 0.000 0.556 151 K N 0.573 120.909 120.400 -0.106 0.000 2.501 151 K HA 0.578 4.901 4.320 0.005 0.000 0.252 151 K C -1.623 174.841 176.600 -0.226 0.000 0.934 151 K CA -0.395 55.731 56.287 -0.268 0.000 0.797 151 K CB 3.001 35.253 32.500 -0.414 0.000 1.270 151 K HN -0.055 nan 8.250 nan 0.000 0.431 152 I N 1.294 121.658 120.570 -0.344 0.000 2.686 152 I HA 0.472 4.645 4.170 0.005 0.000 0.295 152 I C -1.446 174.569 176.117 -0.171 0.000 1.114 152 I CA -0.602 60.621 61.300 -0.128 0.000 1.038 152 I CB 1.546 39.456 38.000 -0.151 0.000 1.238 152 I HN 0.633 nan 8.210 nan 0.000 0.420 153 W N 8.149 129.404 121.300 -0.074 0.000 2.417 153 W HA 0.425 5.095 4.660 0.016 0.000 0.315 153 W C -0.388 176.114 176.519 -0.028 0.000 1.045 153 W CA -0.471 56.840 57.345 -0.057 0.000 1.221 153 W CB 1.755 31.118 29.460 -0.161 0.000 1.309 153 W HN 0.452 nan 8.180 nan 0.000 0.453 154 L N 2.313 123.680 121.223 0.240 0.000 3.086 154 L HA 0.022 4.364 4.340 0.005 0.000 0.274 154 L C 0.812 177.955 176.870 0.456 0.000 1.184 154 L CA -0.319 54.724 54.840 0.339 0.000 1.002 154 L CB -0.126 42.081 42.059 0.247 0.000 1.383 154 L HN 0.422 nan 8.230 nan 0.000 0.582 155 H N -1.729 117.552 119.070 0.352 0.000 2.730 155 H HA 0.181 4.739 4.556 0.003 0.000 0.376 155 H C 0.366 175.839 175.328 0.243 0.000 1.299 155 H CA 0.116 56.347 56.048 0.306 0.000 1.447 155 H CB -0.030 29.853 29.762 0.201 0.000 1.493 155 H HN 0.029 nan 8.280 nan 0.000 0.619 156 T N 0.990 115.773 114.554 0.381 0.000 3.886 156 T HA -0.210 4.142 4.350 0.005 0.000 0.371 156 T C -0.665 174.056 174.700 0.035 0.000 0.760 156 T CA 0.906 63.133 62.100 0.212 0.000 1.966 156 T CB -2.065 66.960 68.868 0.261 0.000 1.793 156 T HN 0.867 nan 8.240 nan 0.000 0.798 157 N N 1.002 119.663 118.700 -0.064 0.000 2.242 157 N HA 0.358 5.100 4.740 0.005 0.000 0.292 157 N C -2.891 172.339 175.510 -0.467 0.000 1.125 157 N CA -1.552 51.247 53.050 -0.419 0.000 0.783 157 N CB 2.851 40.779 38.487 -0.931 0.000 1.558 157 N HN -0.018 nan 8.380 nan 0.000 0.472 158 P HA 0.155 nan 4.420 nan 0.000 0.220 158 P C -0.601 176.584 177.300 -0.191 0.000 1.806 158 P CA -0.283 62.694 63.100 -0.205 0.000 0.976 158 P CB -0.836 30.789 31.700 -0.126 0.000 1.952 159 W N 1.353 122.695 121.300 0.069 0.000 2.343 159 W HA -0.022 4.640 4.660 0.004 0.000 0.337 159 W C 1.080 177.635 176.519 0.060 0.000 1.320 159 W CA -0.138 57.250 57.345 0.072 0.000 1.290 159 W CB 0.155 29.666 29.460 0.085 0.000 1.206 159 W HN 0.250 nan 8.180 nan 0.000 0.565 160 D N 3.870 124.456 120.400 0.310 0.000 2.365 160 D HA 0.092 4.735 4.640 0.005 0.000 0.237 160 D C -0.027 176.391 176.300 0.196 0.000 1.190 160 D CA -0.296 53.820 54.000 0.192 0.000 0.867 160 D CB 0.620 41.506 40.800 0.143 0.000 1.050 160 D HN 0.373 nan 8.370 nan 0.000 0.491 161 c N 3.256 121.952 118.600 0.160 0.000 2.524 161 c HA 0.105 4.678 4.570 0.005 0.000 0.301 161 c C 1.025 175.169 174.090 0.091 0.000 1.296 161 c CA -0.344 56.061 56.329 0.127 0.000 1.683 161 c CB -2.151 40.428 42.510 0.115 0.000 1.764 161 c HN 0.610 nan 8.230 nan 0.000 0.597 162 S N -0.960 114.792 115.700 0.086 0.000 2.576 162 S HA 0.069 4.542 4.470 0.005 0.000 0.272 162 S C 1.087 175.726 174.600 0.065 0.000 1.352 162 S CA -0.408 57.831 58.200 0.065 0.000 1.021 162 S CB 0.547 63.782 63.200 0.059 0.000 0.887 162 S HN 0.532 nan 8.310 nan 0.000 0.542 163 c N 2.415 121.046 118.600 0.052 0.000 2.762 163 c HA 0.073 4.645 4.570 0.005 0.000 0.288 163 c C 0.135 174.257 174.090 0.054 0.000 1.272 163 c CA 1.005 57.364 56.329 0.050 0.000 1.729 163 c CB -1.810 40.724 42.510 0.041 0.000 2.135 163 c HN 0.856 nan 8.230 nan 0.000 0.482 164 P HA -0.233 nan 4.420 nan 0.000 0.220 164 P C 1.374 178.710 177.300 0.060 0.000 1.155 164 P CA 1.864 64.993 63.100 0.048 0.000 0.880 164 P CB -0.299 31.424 31.700 0.038 0.000 0.790 165 R N -0.661 119.877 120.500 0.064 0.000 2.081 165 R HA -0.081 4.262 4.340 0.005 0.000 0.235 165 R C 2.218 178.579 176.300 0.102 0.000 1.131 165 R CA 1.156 57.303 56.100 0.079 0.000 0.960 165 R CB -0.654 29.696 30.300 0.084 0.000 0.856 165 R HN 0.129 nan 8.270 nan 0.000 0.436 166 I N 1.021 121.650 120.570 0.098 0.000 3.793 166 I HA -0.054 4.119 4.170 0.005 0.000 0.315 166 I C 1.012 177.177 176.117 0.081 0.000 1.275 166 I CA 0.519 61.876 61.300 0.094 0.000 1.214 166 I CB 0.129 38.181 38.000 0.087 0.000 1.018 166 I HN 0.116 nan 8.210 nan 0.000 0.439 167 D N 0.007 120.462 120.400 0.091 0.000 2.104 167 D HA -0.335 4.308 4.640 0.005 0.000 0.194 167 D C 2.079 178.448 176.300 0.116 0.000 0.994 167 D CA 1.781 55.834 54.000 0.089 0.000 0.830 167 D CB -0.201 40.651 40.800 0.088 0.000 0.959 167 D HN 0.470 nan 8.370 nan 0.000 0.452 168 Y N 0.163 120.486 120.300 0.037 0.000 2.145 168 Y HA -0.118 4.434 4.550 0.004 0.000 0.286 168 Y C 2.005 177.966 175.900 0.103 0.000 1.145 168 Y CA 1.291 59.426 58.100 0.058 0.000 1.148 168 Y CB -0.583 37.883 38.460 0.010 0.000 0.981 168 Y HN 0.088 nan 8.280 nan 0.000 0.507 169 L N 0.346 121.591 121.223 0.036 0.000 2.017 169 L HA -0.172 4.171 4.340 0.005 0.000 0.208 169 L C 2.716 179.560 176.870 -0.042 0.000 1.073 169 L CA 2.318 57.126 54.840 -0.053 0.000 0.745 169 L CB -1.286 40.724 42.059 -0.082 0.000 0.894 169 L HN 0.463 nan 8.230 nan 0.000 0.432 170 S N -0.795 114.884 115.700 -0.036 0.000 2.368 170 S HA -0.225 4.247 4.470 0.005 0.000 0.225 170 S C 2.125 176.702 174.600 -0.038 0.000 1.030 170 S CA 1.117 59.296 58.200 -0.034 0.000 0.999 170 S CB -0.679 62.512 63.200 -0.015 0.000 0.844 170 S HN 0.482 nan 8.310 nan 0.000 0.459 171 R N -0.381 120.095 120.500 -0.040 0.000 2.066 171 R HA -0.044 4.299 4.340 0.005 0.000 0.232 171 R C 2.167 178.414 176.300 -0.089 0.000 1.131 171 R CA 1.534 57.601 56.100 -0.055 0.000 0.955 171 R CB -0.492 29.791 30.300 -0.028 0.000 0.851 171 R HN 0.639 nan 8.270 nan 0.000 0.432 172 W N 1.417 122.517 121.300 -0.332 0.000 2.358 172 W HA -0.121 4.541 4.660 0.004 0.000 0.303 172 W C 1.713 178.113 176.519 -0.198 0.000 1.208 172 W CA 1.138 58.284 57.345 -0.332 0.000 1.274 172 W CB -0.199 28.897 29.460 -0.607 0.000 1.138 172 W HN -0.024 nan 8.180 nan 0.000 0.515 173 L N 0.700 121.962 121.223 0.065 0.000 2.083 173 L HA -0.256 4.087 4.340 0.005 0.000 0.209 173 L C 2.347 179.089 176.870 -0.213 0.000 1.083 173 L CA 1.305 56.109 54.840 -0.059 0.000 0.752 173 L CB -0.832 41.237 42.059 0.017 0.000 0.899 173 L HN 0.073 nan 8.230 nan 0.000 0.433 174 N N -0.104 118.496 118.700 -0.167 0.000 2.058 174 N HA -0.206 4.537 4.740 0.005 0.000 0.191 174 N C 1.861 177.237 175.510 -0.224 0.000 1.037 174 N CA 1.042 53.996 53.050 -0.160 0.000 0.848 174 N CB -0.128 38.293 38.487 -0.109 0.000 1.021 174 N HN 0.152 nan 8.380 nan 0.000 0.422 175 K N 1.570 121.802 120.400 -0.280 0.000 2.026 175 K HA -0.020 4.303 4.320 0.005 0.000 0.208 175 K C 0.397 176.751 176.600 -0.410 0.000 1.048 175 K CA 0.996 57.099 56.287 -0.307 0.000 0.929 175 K CB -0.239 32.077 32.500 -0.306 0.000 0.713 175 K HN 0.195 nan 8.250 nan 0.000 0.439 176 N N 1.470 119.770 118.700 -0.667 0.000 2.575 176 N HA 0.007 4.750 4.740 0.005 0.000 0.275 176 N C 0.676 175.892 175.510 -0.491 0.000 1.202 176 N CA -0.034 52.591 53.050 -0.708 0.000 0.945 176 N CB 0.665 38.366 38.487 -1.310 0.000 1.247 176 N HN 0.079 nan 8.380 nan 0.000 0.510 177 S N 1.744 117.244 115.700 -0.334 0.000 2.369 177 S HA -0.239 4.234 4.470 0.005 0.000 0.225 177 S C 1.647 176.126 174.600 -0.201 0.000 1.043 177 S CA 1.717 59.780 58.200 -0.227 0.000 1.074 177 S CB 0.107 63.203 63.200 -0.172 0.000 0.962 177 S HN 0.472 nan 8.310 nan 0.000 0.433 178 Q N 1.097 120.782 119.800 -0.191 0.000 2.368 178 Q HA -0.024 4.319 4.340 0.005 0.000 0.210 178 Q C 1.583 177.472 176.000 -0.185 0.000 0.982 178 Q CA 1.146 56.850 55.803 -0.165 0.000 0.884 178 Q CB -0.349 28.303 28.738 -0.142 0.000 0.933 178 Q HN 0.515 nan 8.270 nan 0.000 0.460 179 K N 0.553 120.823 120.400 -0.217 0.000 2.361 179 K HA 0.044 4.367 4.320 0.005 0.000 0.196 179 K C 0.305 176.751 176.600 -0.257 0.000 1.039 179 K CA 0.007 56.163 56.287 -0.218 0.000 1.001 179 K CB 0.299 32.686 32.500 -0.188 0.000 0.795 179 K HN 0.268 nan 8.250 nan 0.000 0.495 180 E N 2.233 122.301 120.200 -0.220 0.000 2.366 180 E HA -0.043 4.310 4.350 0.005 0.000 0.266 180 E C -0.576 175.856 176.600 -0.280 0.000 1.015 180 E CA -0.086 56.188 56.400 -0.210 0.000 0.906 180 E CB 0.526 30.155 29.700 -0.118 0.000 0.979 180 E HN -0.012 nan 8.360 nan 0.000 0.443 181 Q N 2.547 122.083 119.800 -0.440 0.000 2.331 181 Q HA 0.385 4.728 4.340 0.005 0.000 0.257 181 Q C 0.361 176.269 176.000 -0.154 0.000 0.957 181 Q CA 0.123 55.622 55.803 -0.507 0.000 0.923 181 Q CB 1.385 29.314 28.738 -1.348 0.000 1.212 181 Q HN 0.863 nan 8.270 nan 0.000 0.443 182 G N 2.075 110.830 108.800 -0.076 0.000 2.681 182 G HA2 -0.192 3.771 3.960 0.005 0.000 0.220 182 G HA3 -0.192 3.771 3.960 0.005 0.000 0.220 182 G C -0.770 174.141 174.900 0.018 0.000 1.353 182 G CA -0.207 44.879 45.100 -0.024 0.000 0.872 182 G HN 0.689 nan 8.290 nan 0.000 0.557 183 S N -0.725 115.010 115.700 0.059 0.000 2.736 183 S HA 0.746 5.218 4.470 0.005 0.000 0.285 183 S C 0.228 174.931 174.600 0.171 0.000 1.163 183 S CA 0.878 59.126 58.200 0.080 0.000 1.025 183 S CB 0.762 63.979 63.200 0.029 0.000 1.030 183 S HN 2.256 nan 8.310 nan 0.000 0.486 184 A N 5.112 128.036 122.820 0.172 0.000 2.488 184 A HA 0.504 4.827 4.320 0.005 0.000 0.249 184 A C 0.009 177.723 177.584 0.217 0.000 1.083 184 A CA 0.125 52.311 52.037 0.248 0.000 0.768 184 A CB 0.124 19.135 19.000 0.020 0.000 1.017 184 A HN 0.791 nan 8.150 nan 0.000 0.496 185 K N 1.622 122.227 120.400 0.341 0.000 2.316 185 K HA 0.415 4.737 4.320 0.005 0.000 0.251 185 K C -1.054 175.735 176.600 0.314 0.000 0.934 185 K CA -0.661 55.775 56.287 0.249 0.000 0.802 185 K CB 1.886 34.492 32.500 0.176 0.000 1.171 185 K HN 0.686 nan 8.250 nan 0.000 0.426 186 c N 1.813 120.544 118.600 0.218 0.000 2.648 186 c HA 0.069 4.642 4.570 0.005 0.000 0.419 186 c C 1.309 175.493 174.090 0.157 0.000 1.352 186 c CA -0.294 56.160 56.329 0.209 0.000 1.816 186 c CB -0.104 42.490 42.510 0.139 0.000 2.598 186 c HN 0.761 nan 8.230 nan 0.000 0.598 187 S N 2.336 118.123 115.700 0.145 0.000 2.549 187 S HA 0.456 4.929 4.470 0.005 0.000 0.283 187 S C 1.176 175.818 174.600 0.071 0.000 1.320 187 S CA 0.966 59.216 58.200 0.084 0.000 1.058 187 S CB 0.169 63.401 63.200 0.054 0.000 0.882 187 S HN 1.681 nan 8.310 nan 0.000 0.498 188 G N 3.465 112.297 108.800 0.053 0.000 4.165 188 G HA2 -0.339 3.624 3.960 0.005 0.000 0.211 188 G HA3 -0.339 3.624 3.960 0.005 0.000 0.211 188 G C 1.240 176.167 174.900 0.045 0.000 1.469 188 G CA 0.894 46.021 45.100 0.045 0.000 0.964 188 G HN 1.778 nan 8.290 nan 0.000 0.613 189 S N 1.089 116.820 115.700 0.052 0.000 2.503 189 S HA 0.416 4.889 4.470 0.005 0.000 0.217 189 S C 2.400 177.030 174.600 0.050 0.000 0.999 189 S CA 1.613 59.841 58.200 0.047 0.000 0.914 189 S CB 0.430 63.658 63.200 0.046 0.000 0.782 189 S HN 2.641 nan 8.310 nan 0.000 0.520 190 G N 1.274 110.112 108.800 0.064 0.000 2.168 190 G HA2 -0.299 3.664 3.960 0.005 0.000 0.263 190 G HA3 -0.299 3.664 3.960 0.005 0.000 0.263 190 G C 0.020 174.960 174.900 0.066 0.000 0.977 190 G CA 0.549 45.689 45.100 0.067 0.000 0.659 190 G HN 0.613 nan 8.290 nan 0.000 0.533 191 K N 0.903 121.341 120.400 0.064 0.000 2.258 191 K HA 0.399 4.722 4.320 0.005 0.000 0.264 191 K C -2.260 174.378 176.600 0.064 0.000 1.007 191 K CA -1.670 54.649 56.287 0.054 0.000 0.941 191 K CB 0.602 33.129 32.500 0.045 0.000 0.966 191 K HN 0.017 nan 8.250 nan 0.000 0.480 192 P HA -0.076 nan 4.420 nan 0.000 0.268 192 P C 0.584 177.906 177.300 0.036 0.000 1.204 192 P CA -0.018 63.108 63.100 0.043 0.000 0.768 192 P CB 0.661 32.372 31.700 0.020 0.000 0.842 193 V N 4.509 124.442 119.914 0.031 0.000 2.392 193 V HA -0.259 3.864 4.120 0.005 0.000 0.249 193 V C 2.235 178.317 176.094 -0.019 0.000 1.059 193 V CA 2.065 64.364 62.300 -0.002 0.000 1.051 193 V CB -1.070 30.691 31.823 -0.104 0.000 0.658 193 V HN 0.649 nan 8.190 nan 0.000 0.455 194 R N 1.129 121.614 120.500 -0.025 0.000 2.280 194 R HA -0.053 4.290 4.340 0.005 0.000 0.207 194 R C 2.050 178.338 176.300 -0.019 0.000 1.043 194 R CA 1.264 57.345 56.100 -0.031 0.000 1.006 194 R CB -0.722 29.551 30.300 -0.045 0.000 0.885 194 R HN 0.590 nan 8.270 nan 0.000 0.467 195 S N 0.577 116.274 115.700 -0.005 0.000 2.561 195 S HA 0.107 4.580 4.470 0.005 0.000 0.225 195 S C 0.882 175.485 174.600 0.005 0.000 0.977 195 S CA -0.210 57.990 58.200 -0.001 0.000 0.926 195 S CB -0.218 62.987 63.200 0.007 0.000 0.769 195 S HN 0.249 nan 8.310 nan 0.000 0.533 196 I N 2.256 122.831 120.570 0.008 0.000 2.353 196 I HA 0.457 4.630 4.170 0.005 0.000 0.293 196 I C -0.291 175.832 176.117 0.010 0.000 0.992 196 I CA -0.773 60.536 61.300 0.015 0.000 1.268 196 I CB 1.545 39.560 38.000 0.026 0.000 1.387 196 I HN 0.295 nan 8.210 nan 0.000 0.478 197 I N 6.307 126.884 120.570 0.012 0.000 2.418 197 I HA 0.403 4.576 4.170 0.005 0.000 0.287 197 I C -0.610 175.518 176.117 0.018 0.000 1.008 197 I CA -0.189 61.118 61.300 0.011 0.000 1.104 197 I CB 1.006 39.009 38.000 0.005 0.000 1.264 197 I HN 0.553 nan 8.210 nan 0.000 0.438 198 c N 7.249 125.862 118.600 0.023 0.000 2.463 198 c HA 0.352 4.925 4.570 0.005 0.000 0.380 198 c C -1.624 172.480 174.090 0.024 0.000 1.264 198 c CA -0.569 55.777 56.329 0.028 0.000 2.161 198 c CB 0.200 42.732 42.510 0.037 0.000 2.515 198 c HN 0.623 nan 8.230 nan 0.000 0.565 199 P HA 0.074 nan 4.420 nan 0.000 0.213 199 P C -0.154 177.158 177.300 0.020 0.000 1.492 199 P CA 1.104 64.216 63.100 0.021 0.000 1.034 199 P CB -0.291 31.422 31.700 0.021 0.000 1.816 200 T N 0.000 114.566 114.554 0.020 0.000 3.816 200 T HA 0.000 4.353 4.350 0.005 0.000 0.228 200 T CA 0.000 62.111 62.100 0.019 0.000 1.349 200 T CB 0.000 68.881 68.868 0.022 0.000 0.612 200 T HN 0.000 nan 8.240 nan 0.000 0.658