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 2gu2_1_A DATA FIRST_RESID 4 DATA SEQUENCE CVAEEPIKKI AIFGGTHGNE LTGVFLVTHW LKNGAEVHRA GLEVKPFITN DATA SEQUENCE PRAVEKCTRY IDCDLNRVFD LENLSKEXSE DLPYEVRRAQ EINHLFGPKN DATA SEQUENCE SDDAYDVVFD LHNTTSNXGC TLILGDSGND FLIQXFHYIK TCXAPLPCSV DATA SEQUENCE YLIEHPSLKY ATTRSIAKYP VGIEVGPQPH GVLRADILDQ XRRXLKHALD DATA SEQUENCE FIQRFNEGKE FPPCAIDVYK IXEKVDYPRN ESGDVAAVIH PNLQDQDWKP DATA SEQUENCE LHPGDPVFVS LDGKVIPLGG DCTVYPVFVN EAAYYEKKEA FAKTTKLTLN DATA SEQUENCE AKSIRST 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 4 C HA 0.000 nan 4.460 nan 0.000 0.325 4 C C 0.000 175.032 174.990 0.070 0.000 1.270 4 C CA 0.000 59.054 59.018 0.060 0.000 1.963 4 C CB 0.000 27.774 27.740 0.056 0.000 2.134 5 V N 6.154 126.124 119.914 0.093 0.000 2.397 5 V HA 0.456 4.575 4.120 -0.001 0.000 0.262 5 V C 1.200 177.377 176.094 0.138 0.000 1.047 5 V CA 0.816 63.179 62.300 0.106 0.000 1.003 5 V CB 0.674 32.564 31.823 0.112 0.000 1.037 5 V HN 1.113 nan 8.190 nan 0.000 0.480 6 A N 5.156 128.039 122.820 0.104 0.000 2.388 6 A HA 0.670 4.989 4.320 -0.001 0.000 0.257 6 A C 0.062 177.724 177.584 0.131 0.000 1.095 6 A CA -0.228 51.871 52.037 0.103 0.000 0.791 6 A CB 0.604 19.638 19.000 0.057 0.000 1.029 6 A HN 0.964 nan 8.150 nan 0.000 0.489 7 E N 1.618 121.922 120.200 0.174 0.000 2.392 7 E HA 0.416 4.765 4.350 -0.001 0.000 0.279 7 E C -1.167 175.554 176.600 0.202 0.000 0.964 7 E CA -0.561 55.971 56.400 0.221 0.000 0.777 7 E CB 1.044 30.956 29.700 0.353 0.000 1.249 7 E HN 0.637 nan 8.360 nan 0.000 0.449 8 E N 3.553 123.834 120.200 0.136 0.000 2.354 8 E HA 0.237 4.586 4.350 -0.001 0.000 0.269 8 E C -1.975 174.725 176.600 0.167 0.000 1.036 8 E CA -1.836 54.619 56.400 0.093 0.000 0.876 8 E CB 0.479 30.201 29.700 0.036 0.000 1.009 8 E HN 0.392 nan 8.360 nan 0.000 0.416 9 P HA -0.006 nan 4.420 nan 0.000 0.268 9 P C -0.450 176.905 177.300 0.091 0.000 1.208 9 P CA 0.099 63.286 63.100 0.145 0.000 0.777 9 P CB 0.589 32.307 31.700 0.031 0.000 0.875 10 I N 2.910 123.545 120.570 0.107 0.000 2.365 10 I HA 0.182 4.351 4.170 -0.001 0.000 0.291 10 I C 1.465 177.595 176.117 0.022 0.000 1.004 10 I CA -0.096 61.224 61.300 0.035 0.000 1.311 10 I CB 0.842 38.873 38.000 0.051 0.000 1.401 10 I HN 0.446 nan 8.210 nan 0.000 0.491 11 K N 3.985 124.370 120.400 -0.025 0.000 2.344 11 K HA 0.230 4.549 4.320 -0.001 0.000 0.200 11 K C 0.096 176.639 176.600 -0.095 0.000 1.132 11 K CA 0.237 56.492 56.287 -0.054 0.000 0.935 11 K CB 0.583 33.037 32.500 -0.076 0.000 1.089 11 K HN 0.384 nan 8.250 nan 0.000 0.496 12 K N 1.685 121.981 120.400 -0.173 0.000 2.358 12 K HA 0.380 4.700 4.320 -0.001 0.000 0.260 12 K C -1.110 175.402 176.600 -0.146 0.000 0.956 12 K CA -0.496 55.572 56.287 -0.365 0.000 0.834 12 K CB 1.822 33.762 32.500 -0.932 0.000 1.102 12 K HN -0.080 nan 8.250 nan 0.000 0.431 13 I N 2.191 122.826 120.570 0.109 0.000 2.465 13 I HA 0.471 4.641 4.170 -0.001 0.000 0.291 13 I C -0.142 176.255 176.117 0.466 0.000 1.014 13 I CA -0.894 60.575 61.300 0.283 0.000 1.093 13 I CB 1.479 39.632 38.000 0.255 0.000 1.267 13 I HN 0.642 nan 8.210 nan 0.000 0.431 14 A N 7.043 130.051 122.820 0.315 0.000 2.355 14 A HA 0.905 5.225 4.320 -0.001 0.000 0.324 14 A C -0.688 176.911 177.584 0.025 0.000 1.117 14 A CA -0.538 51.545 52.037 0.078 0.000 0.785 14 A CB 1.320 19.987 19.000 -0.554 0.000 1.254 14 A HN 0.616 nan 8.150 nan 0.000 0.453 15 I N 2.214 122.881 120.570 0.162 0.000 2.382 15 I HA 0.338 4.507 4.170 -0.001 0.000 0.285 15 I C -1.318 175.026 176.117 0.377 0.000 1.007 15 I CA -0.244 61.212 61.300 0.261 0.000 1.142 15 I CB 1.133 39.320 38.000 0.312 0.000 1.289 15 I HN 0.401 nan 8.210 nan 0.000 0.453 16 F N 3.893 123.907 119.950 0.107 0.000 2.420 16 F HA 0.707 5.233 4.527 -0.002 0.000 0.342 16 F C 0.815 176.639 175.800 0.041 0.000 1.113 16 F CA -1.359 56.669 58.000 0.046 0.000 1.059 16 F CB 1.727 40.705 39.000 -0.037 0.000 1.128 16 F HN 0.369 nan 8.300 nan 0.000 0.475 17 G N -0.125 108.783 108.800 0.180 0.000 2.533 17 G HA2 0.499 4.458 3.960 -0.001 0.000 0.304 17 G HA3 0.499 4.458 3.960 -0.001 0.000 0.304 17 G C 0.306 175.187 174.900 -0.032 0.000 1.263 17 G CA -0.457 44.676 45.100 0.056 0.000 0.964 17 G HN 1.089 nan 8.290 nan 0.000 0.479 18 G N -0.360 108.404 108.800 -0.059 0.000 2.198 18 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.260 18 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.260 18 G C 1.155 176.006 174.900 -0.082 0.000 1.025 18 G CA 1.121 46.187 45.100 -0.057 0.000 0.769 18 G HN 1.031 nan 8.290 nan 0.000 0.507 19 T N -0.411 114.045 114.554 -0.164 0.000 2.720 19 T HA -0.052 4.297 4.350 -0.001 0.000 0.268 19 T C 1.032 175.612 174.700 -0.200 0.000 1.037 19 T CA 1.805 63.783 62.100 -0.203 0.000 1.144 19 T CB -0.093 68.605 68.868 -0.283 0.000 0.864 19 T HN 0.764 nan 8.240 nan 0.000 0.444 20 H N -1.066 118.021 119.070 0.030 0.000 2.481 20 H HA 0.480 5.035 4.556 -0.001 0.000 0.333 20 H C 1.268 176.590 175.328 -0.010 0.000 1.066 20 H CA -0.623 55.453 56.048 0.047 0.000 1.209 20 H CB 1.528 31.320 29.762 0.051 0.000 1.445 20 H HN 0.169 nan 8.280 nan 0.000 0.488 21 G N 1.897 110.766 108.800 0.116 0.000 2.534 21 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.217 21 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.217 21 G C 1.027 175.936 174.900 0.015 0.000 1.128 21 G CA 0.321 45.448 45.100 0.044 0.000 0.784 21 G HN 0.670 nan 8.290 nan 0.000 0.542 22 N N 0.270 118.966 118.700 -0.006 0.000 2.230 22 N HA 0.048 4.787 4.740 -0.001 0.000 0.202 22 N C 0.016 175.535 175.510 0.015 0.000 1.119 22 N CA -0.215 52.825 53.050 -0.018 0.000 0.851 22 N CB 0.127 38.581 38.487 -0.054 0.000 0.990 22 N HN 0.255 nan 8.380 nan 0.000 0.497 23 E N 0.940 121.158 120.200 0.029 0.000 1.986 23 E HA 0.208 4.557 4.350 -0.001 0.000 0.264 23 E C 0.501 177.147 176.600 0.076 0.000 1.023 23 E CA -0.217 56.242 56.400 0.099 0.000 0.834 23 E CB 0.898 30.673 29.700 0.125 0.000 1.111 23 E HN 0.235 nan 8.360 nan 0.000 0.417 24 L N 1.353 122.619 121.223 0.070 0.000 2.395 24 L HA -0.078 4.262 4.340 -0.001 0.000 0.218 24 L C 1.915 178.814 176.870 0.049 0.000 1.130 24 L CA 0.750 55.614 54.840 0.038 0.000 0.826 24 L CB -0.213 41.841 42.059 -0.007 0.000 0.941 24 L HN 0.464 nan 8.230 nan 0.000 0.451 25 T N -0.095 114.489 114.554 0.050 0.000 2.737 25 T HA -0.119 4.231 4.350 -0.001 0.000 0.265 25 T C 1.922 176.653 174.700 0.051 0.000 1.038 25 T CA 1.454 63.586 62.100 0.053 0.000 1.144 25 T CB -0.469 68.430 68.868 0.053 0.000 0.866 25 T HN 0.519 nan 8.240 nan 0.000 0.434 26 G N 0.980 109.806 108.800 0.044 0.000 2.432 26 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.219 26 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.219 26 G C 1.689 176.594 174.900 0.008 0.000 1.135 26 G CA 0.735 45.852 45.100 0.028 0.000 0.767 26 G HN 0.428 nan 8.290 nan 0.000 0.550 27 V N 0.118 120.048 119.914 0.027 0.000 2.295 27 V HA -0.104 4.015 4.120 -0.001 0.000 0.246 27 V C 2.302 178.418 176.094 0.036 0.000 1.049 27 V CA 1.701 64.017 62.300 0.026 0.000 1.024 27 V CB -0.591 31.258 31.823 0.044 0.000 0.648 27 V HN 0.344 nan 8.190 nan 0.000 0.447 28 F N 0.108 119.989 119.950 -0.115 0.000 2.146 28 F HA -0.097 4.430 4.527 -0.001 0.000 0.298 28 F C 2.032 177.683 175.800 -0.249 0.000 1.096 28 F CA 1.474 59.386 58.000 -0.145 0.000 1.275 28 F CB -0.237 38.681 39.000 -0.137 0.000 1.008 28 F HN -0.000 nan 8.300 nan 0.000 0.480 29 L N -1.132 119.909 121.223 -0.304 0.000 2.027 29 L HA -0.195 4.145 4.340 -0.001 0.000 0.206 29 L C 2.380 178.743 176.870 -0.844 0.000 1.074 29 L CA 0.936 55.267 54.840 -0.849 0.000 0.745 29 L CB -0.870 40.610 42.059 -0.965 0.000 0.898 29 L HN -0.067 nan 8.230 nan 0.000 0.433 30 V N -0.473 119.248 119.914 -0.322 0.000 2.343 30 V HA -0.285 3.834 4.120 -0.001 0.000 0.247 30 V C 2.576 178.651 176.094 -0.031 0.000 1.051 30 V CA 2.318 64.614 62.300 -0.006 0.000 1.036 30 V CB -0.690 31.195 31.823 0.103 0.000 0.654 30 V HN 0.490 nan 8.190 nan 0.000 0.451 31 T N -1.179 113.309 114.554 -0.111 0.000 2.720 31 T HA -0.289 4.060 4.350 -0.001 0.000 0.268 31 T C 1.867 176.491 174.700 -0.127 0.000 1.037 31 T CA 2.225 64.263 62.100 -0.102 0.000 1.144 31 T CB -0.382 68.421 68.868 -0.110 0.000 0.864 31 T HN 0.678 nan 8.240 nan 0.000 0.444 32 H N -0.426 118.409 119.070 -0.391 0.000 2.353 32 H HA -0.068 4.487 4.556 -0.001 0.000 0.300 32 H C 1.808 177.075 175.328 -0.102 0.000 1.090 32 H CA 1.564 57.389 56.048 -0.371 0.000 1.327 32 H CB -0.216 29.166 29.762 -0.634 0.000 1.383 32 H HN 0.363 nan 8.280 nan 0.000 0.508 33 W N 0.317 121.587 121.300 -0.050 0.000 2.519 33 W HA 0.011 4.671 4.660 -0.001 0.000 0.266 33 W C 2.013 178.509 176.519 -0.039 0.000 1.253 33 W CA 0.302 57.613 57.345 -0.056 0.000 1.274 33 W CB -0.737 28.746 29.460 0.038 0.000 1.114 33 W HN 0.292 nan 8.180 nan 0.000 0.596 34 L N 0.235 121.565 121.223 0.178 0.000 2.093 34 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 34 L C 2.392 179.295 176.870 0.054 0.000 1.085 34 L CA 1.332 56.245 54.840 0.123 0.000 0.755 34 L CB -0.550 41.566 42.059 0.095 0.000 0.904 34 L HN -0.134 nan 8.230 nan 0.000 0.435 35 K N -0.202 120.189 120.400 -0.016 0.000 2.116 35 K HA 0.024 4.343 4.320 -0.001 0.000 0.203 35 K C 0.099 176.656 176.600 -0.072 0.000 1.052 35 K CA 0.720 56.974 56.287 -0.056 0.000 0.952 35 K CB 0.161 32.599 32.500 -0.103 0.000 0.729 35 K HN 0.301 nan 8.250 nan 0.000 0.446 36 N N 0.034 118.665 118.700 -0.115 0.000 2.675 36 N HA 0.083 4.822 4.740 -0.001 0.000 0.254 36 N C -0.216 175.299 175.510 0.008 0.000 1.224 36 N CA -0.091 52.891 53.050 -0.114 0.000 0.777 36 N CB 1.788 40.089 38.487 -0.310 0.000 1.256 36 N HN 0.111 nan 8.380 nan 0.000 0.531 37 G N 0.157 108.981 108.800 0.040 0.000 2.985 37 G HA2 0.048 4.007 3.960 -0.001 0.000 0.209 37 G HA3 0.048 4.007 3.960 -0.001 0.000 0.209 37 G C 1.378 176.281 174.900 0.005 0.000 1.165 37 G CA 0.522 45.656 45.100 0.056 0.000 0.776 37 G HN 0.504 nan 8.290 nan 0.000 0.541 38 A N 1.055 123.882 122.820 0.012 0.000 1.948 38 A HA -0.124 4.195 4.320 -0.001 0.000 0.220 38 A C 2.029 179.614 177.584 0.002 0.000 1.177 38 A CA 1.948 53.988 52.037 0.006 0.000 0.636 38 A CB -0.369 18.632 19.000 0.001 0.000 0.815 38 A HN 0.461 nan 8.150 nan 0.000 0.449 39 E N -0.170 120.016 120.200 -0.023 0.000 2.153 39 E HA -0.137 4.212 4.350 -0.001 0.000 0.194 39 E C 1.497 177.929 176.600 -0.281 0.000 0.988 39 E CA 1.661 58.011 56.400 -0.082 0.000 0.811 39 E CB -0.073 29.667 29.700 0.068 0.000 0.746 39 E HN 0.607 nan 8.360 nan 0.000 0.466 40 V N -1.762 117.896 119.914 -0.427 0.000 3.578 40 V HA 0.158 4.277 4.120 -0.001 0.000 0.290 40 V C 0.766 176.755 176.094 -0.174 0.000 1.376 40 V CA -0.415 61.614 62.300 -0.451 0.000 1.083 40 V CB -0.280 31.072 31.823 -0.785 0.000 0.911 40 V HN 0.188 nan 8.190 nan 0.000 0.433 41 H N 3.028 122.009 119.070 -0.149 0.000 2.848 41 H HA 0.418 4.973 4.556 -0.001 0.000 0.341 41 H C -0.689 174.608 175.328 -0.052 0.000 1.060 41 H CA 0.230 56.236 56.048 -0.069 0.000 1.444 41 H CB 0.706 30.443 29.762 -0.043 0.000 1.446 41 H HN 0.285 nan 8.280 nan 0.000 0.583 42 R N 2.895 123.023 120.500 -0.620 0.000 2.621 42 R HA 0.313 4.652 4.340 -0.001 0.000 0.284 42 R C -0.722 175.244 176.300 -0.557 0.000 0.998 42 R CA -0.822 55.012 56.100 -0.443 0.000 0.895 42 R CB 1.756 31.950 30.300 -0.178 0.000 1.195 42 R HN 0.755 nan 8.270 nan 0.000 0.450 43 A N 0.772 123.395 122.820 -0.328 0.000 2.566 43 A HA 0.369 4.689 4.320 -0.001 0.000 0.245 43 A C 1.320 178.839 177.584 -0.108 0.000 1.056 43 A CA 1.397 53.345 52.037 -0.149 0.000 0.757 43 A CB -0.461 18.528 19.000 -0.018 0.000 0.979 43 A HN 1.052 nan 8.150 nan 0.000 0.508 44 G N 1.112 109.868 108.800 -0.072 0.000 2.199 44 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.254 44 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.254 44 G C 0.046 174.921 174.900 -0.041 0.000 0.982 44 G CA 0.444 45.520 45.100 -0.041 0.000 0.632 44 G HN 0.853 nan 8.290 nan 0.000 0.529 45 L N 0.434 121.615 121.223 -0.071 0.000 2.334 45 L HA 0.621 4.960 4.340 -0.001 0.000 0.276 45 L C -0.009 176.842 176.870 -0.031 0.000 1.014 45 L CA -0.833 53.982 54.840 -0.043 0.000 0.815 45 L CB 1.786 43.822 42.059 -0.040 0.000 1.268 45 L HN 0.115 nan 8.230 nan 0.000 0.428 46 E N 2.035 122.231 120.200 -0.005 0.000 2.109 46 E HA 0.378 4.727 4.350 -0.001 0.000 0.278 46 E C -1.206 175.446 176.600 0.088 0.000 0.954 46 E CA -0.355 56.064 56.400 0.031 0.000 0.779 46 E CB 1.906 31.609 29.700 0.005 0.000 1.093 46 E HN 0.179 nan 8.360 nan 0.000 0.401 47 V N 4.016 124.000 119.914 0.117 0.000 2.378 47 V HA 0.310 4.430 4.120 -0.001 0.000 0.288 47 V C -0.387 175.845 176.094 0.230 0.000 1.016 47 V CA -0.837 61.561 62.300 0.162 0.000 0.840 47 V CB 1.402 33.266 31.823 0.069 0.000 0.994 47 V HN 0.472 nan 8.190 nan 0.000 0.431 48 K N 7.683 128.290 120.400 0.345 0.000 2.507 48 K HA 0.591 4.910 4.320 -0.001 0.000 0.253 48 K C -2.918 173.924 176.600 0.403 0.000 0.969 48 K CA -1.899 54.630 56.287 0.404 0.000 0.908 48 K CB 1.771 34.609 32.500 0.563 0.000 1.127 48 K HN 0.316 nan 8.250 nan 0.000 0.437 49 P HA 0.275 nan 4.420 nan 0.000 0.274 49 P C -1.366 176.235 177.300 0.502 0.000 1.231 49 P CA -0.287 63.061 63.100 0.414 0.000 0.790 49 P CB 0.408 32.355 31.700 0.413 0.000 0.951 50 F N 1.935 122.032 119.950 0.245 0.000 2.635 50 F HA 0.367 4.894 4.527 -0.001 0.000 0.314 50 F C -1.533 174.294 175.800 0.045 0.000 1.119 50 F CA -0.970 57.126 58.000 0.161 0.000 1.000 50 F CB 1.199 40.268 39.000 0.115 0.000 1.278 50 F HN 0.056 nan 8.300 nan 0.000 0.446 51 I N 5.448 125.686 120.570 -0.553 0.000 2.322 51 I HA 0.135 4.305 4.170 -0.001 0.000 0.292 51 I C 1.271 177.018 176.117 -0.617 0.000 1.060 51 I CA 0.185 61.227 61.300 -0.430 0.000 1.309 51 I CB 0.958 38.783 38.000 -0.292 0.000 1.415 51 I HN 0.816 nan 8.210 nan 0.000 0.492 52 T N 2.023 116.379 114.554 -0.330 0.000 2.937 52 T HA -0.025 4.324 4.350 -0.001 0.000 0.260 52 T C 1.012 175.662 174.700 -0.083 0.000 1.051 52 T CA 0.555 62.518 62.100 -0.228 0.000 1.141 52 T CB 0.040 68.736 68.868 -0.287 0.000 0.879 52 T HN 0.410 nan 8.240 nan 0.000 0.459 53 N N 2.105 120.771 118.700 -0.057 0.000 2.886 53 N HA 0.301 5.040 4.740 -0.001 0.000 0.285 53 N C -2.156 173.367 175.510 0.022 0.000 1.706 53 N CA -2.289 50.790 53.050 0.048 0.000 0.904 53 N CB 1.440 39.991 38.487 0.106 0.000 1.224 53 N HN 0.121 nan 8.380 nan 0.000 0.488 54 P HA -0.117 nan 4.420 nan 0.000 0.218 54 P C 1.125 178.413 177.300 -0.020 0.000 1.149 54 P CA 0.900 63.974 63.100 -0.043 0.000 0.817 54 P CB 0.660 32.317 31.700 -0.072 0.000 0.785 55 R N 0.063 120.561 120.500 -0.003 0.000 2.081 55 R HA -0.030 4.309 4.340 -0.001 0.000 0.235 55 R C 2.495 178.774 176.300 -0.034 0.000 1.131 55 R CA 1.555 57.615 56.100 -0.066 0.000 0.960 55 R CB -1.032 29.136 30.300 -0.221 0.000 0.856 55 R HN 0.148 nan 8.270 nan 0.000 0.436 56 A N 0.762 123.598 122.820 0.028 0.000 1.930 56 A HA -0.090 4.229 4.320 -0.001 0.000 0.217 56 A C 2.366 179.955 177.584 0.009 0.000 1.175 56 A CA 1.173 53.231 52.037 0.036 0.000 0.627 56 A CB -0.436 18.625 19.000 0.102 0.000 0.815 56 A HN 0.103 nan 8.150 nan 0.000 0.443 57 V N 0.060 119.978 119.914 0.006 0.000 2.343 57 V HA -0.273 3.846 4.120 -0.001 0.000 0.247 57 V C 2.510 178.597 176.094 -0.012 0.000 1.051 57 V CA 2.348 64.645 62.300 -0.005 0.000 1.036 57 V CB -0.666 31.148 31.823 -0.015 0.000 0.654 57 V HN 0.816 nan 8.190 nan 0.000 0.451 58 E N 0.139 120.327 120.200 -0.021 0.000 2.204 58 E HA -0.202 4.147 4.350 -0.001 0.000 0.194 58 E C 1.966 178.551 176.600 -0.025 0.000 0.989 58 E CA 1.055 57.441 56.400 -0.024 0.000 0.824 58 E CB 0.021 29.701 29.700 -0.033 0.000 0.756 58 E HN 0.554 nan 8.360 nan 0.000 0.477 59 K N -0.434 119.948 120.400 -0.029 0.000 2.404 59 K HA 0.073 4.392 4.320 -0.001 0.000 0.194 59 K C 0.338 176.920 176.600 -0.030 0.000 1.023 59 K CA 0.332 56.600 56.287 -0.032 0.000 1.094 59 K CB -0.051 32.425 32.500 -0.039 0.000 0.841 59 K HN 0.171 nan 8.250 nan 0.000 0.523 60 C N 2.546 121.832 119.300 -0.023 0.000 3.563 60 C HA -0.166 4.293 4.460 -0.001 0.000 0.284 60 C C 0.253 175.221 174.990 -0.036 0.000 1.356 60 C CA 0.795 59.800 59.018 -0.021 0.000 2.166 60 C CB -2.514 25.215 27.740 -0.017 0.000 1.399 60 C HN 0.523 nan 8.230 nan 0.000 0.583 61 T N -0.178 114.349 114.554 -0.044 0.000 2.906 61 T HA 0.507 4.856 4.350 -0.001 0.000 0.295 61 T C 0.930 175.576 174.700 -0.089 0.000 1.075 61 T CA -0.091 61.956 62.100 -0.088 0.000 1.005 61 T CB 1.260 70.066 68.868 -0.103 0.000 1.136 61 T HN 0.631 nan 8.240 nan 0.000 0.498 62 R N 1.098 121.489 120.500 -0.181 0.000 2.081 62 R HA -0.005 4.334 4.340 -0.001 0.000 0.235 62 R C -0.246 176.110 176.300 0.094 0.000 1.131 62 R CA 1.665 57.699 56.100 -0.110 0.000 0.960 62 R CB -0.062 30.089 30.300 -0.249 0.000 0.856 62 R HN 0.689 nan 8.270 nan 0.000 0.436 63 Y N -5.026 115.322 120.300 0.079 0.000 2.656 63 Y HA 0.322 4.871 4.550 -0.001 0.000 0.334 63 Y C 0.272 176.223 175.900 0.085 0.000 1.179 63 Y CA -1.414 56.754 58.100 0.114 0.000 1.050 63 Y CB 0.374 38.916 38.460 0.137 0.000 1.308 63 Y HN -0.347 nan 8.280 nan 0.000 0.456 64 I N 0.813 121.617 120.570 0.390 0.000 2.260 64 I HA -0.041 4.129 4.170 -0.001 0.000 0.237 64 I C 0.906 177.230 176.117 0.346 0.000 1.075 64 I CA 1.285 62.739 61.300 0.256 0.000 1.376 64 I CB -0.595 37.504 38.000 0.165 0.000 1.107 64 I HN 0.772 nan 8.210 nan 0.000 0.420 65 D N -0.606 120.001 120.400 0.344 0.000 2.597 65 D HA 0.117 4.756 4.640 -0.001 0.000 0.261 65 D C 0.605 176.898 176.300 -0.011 0.000 1.023 65 D CA 0.630 54.752 54.000 0.203 0.000 0.927 65 D CB 1.137 42.018 40.800 0.136 0.000 1.168 65 D HN 0.403 nan 8.370 nan 0.000 0.491 66 C N -0.688 118.473 119.300 -0.232 0.000 3.332 66 C HA 0.528 4.987 4.460 -0.001 0.000 0.329 66 C C -0.668 173.913 174.990 -0.682 0.000 1.434 66 C CA -1.109 57.477 59.018 -0.721 0.000 1.314 66 C CB 1.661 29.202 27.740 -0.332 0.000 1.664 66 C HN 0.031 nan 8.230 nan 0.000 0.457 67 D N 0.805 120.836 120.400 -0.616 0.000 2.382 67 D HA 0.107 4.746 4.640 -0.001 0.000 0.259 67 D C 0.842 177.185 176.300 0.073 0.000 1.224 67 D CA -0.046 53.899 54.000 -0.092 0.000 0.894 67 D CB 1.003 41.819 40.800 0.026 0.000 1.127 67 D HN 0.661 nan 8.370 nan 0.000 0.487 68 L N 5.204 126.545 121.223 0.196 0.000 2.191 68 L HA -0.126 4.213 4.340 -0.001 0.000 0.212 68 L C 1.419 178.468 176.870 0.298 0.000 1.103 68 L CA 1.486 56.444 54.840 0.197 0.000 0.769 68 L CB -0.679 41.501 42.059 0.203 0.000 0.908 68 L HN 0.376 nan 8.230 nan 0.000 0.438 69 N N -0.305 118.554 118.700 0.266 0.000 2.449 69 N HA -0.009 4.731 4.740 -0.001 0.000 0.191 69 N C 0.978 176.610 175.510 0.203 0.000 1.161 69 N CA 0.433 53.625 53.050 0.236 0.000 0.863 69 N CB 0.014 38.648 38.487 0.245 0.000 0.980 69 N HN 0.366 nan 8.380 nan 0.000 0.458 70 R N -0.809 119.792 120.500 0.168 0.000 2.549 70 R HA 0.176 4.515 4.340 -0.001 0.000 0.344 70 R C 0.309 176.616 176.300 0.012 0.000 0.979 70 R CA 0.232 56.376 56.100 0.073 0.000 1.140 70 R CB 0.871 31.190 30.300 0.032 0.000 1.377 70 R HN 0.126 nan 8.270 nan 0.000 0.541 71 V N -2.853 117.092 119.914 0.051 0.000 3.078 71 V HA 0.346 4.465 4.120 -0.001 0.000 0.344 71 V C 0.245 176.186 176.094 -0.256 0.000 1.409 71 V CA -0.169 62.057 62.300 -0.123 0.000 1.146 71 V CB -0.352 31.351 31.823 -0.201 0.000 1.126 71 V HN -0.009 nan 8.190 nan 0.000 0.513 72 F N 2.402 122.279 119.950 -0.121 0.000 2.645 72 F HA 0.336 4.861 4.527 -0.002 0.000 0.300 72 F C 1.217 176.918 175.800 -0.166 0.000 1.115 72 F CA -1.136 56.804 58.000 -0.100 0.000 1.355 72 F CB -0.000 38.974 39.000 -0.043 0.000 1.026 72 F HN 0.365 nan 8.300 nan 0.000 0.536 73 D N 0.261 120.555 120.400 -0.176 0.000 2.382 73 D HA -0.055 4.585 4.640 -0.001 0.000 0.240 73 D C 1.695 177.942 176.300 -0.087 0.000 1.146 73 D CA -0.296 53.536 54.000 -0.280 0.000 0.897 73 D CB 1.413 41.901 40.800 -0.520 0.000 1.197 73 D HN 0.097 nan 8.370 nan 0.000 0.432 74 L N 1.158 122.379 121.223 -0.004 0.000 2.021 74 L HA -0.287 4.052 4.340 -0.001 0.000 0.215 74 L C 2.066 178.933 176.870 -0.005 0.000 1.074 74 L CA 2.105 56.956 54.840 0.018 0.000 0.760 74 L CB -0.758 41.333 42.059 0.054 0.000 0.889 74 L HN 0.424 nan 8.230 nan 0.000 0.433 75 E N -0.176 120.023 120.200 -0.001 0.000 2.058 75 E HA -0.196 4.154 4.350 -0.001 0.000 0.194 75 E C 2.109 178.683 176.600 -0.042 0.000 0.997 75 E CA 1.563 57.958 56.400 -0.009 0.000 0.801 75 E CB -0.387 29.317 29.700 0.006 0.000 0.746 75 E HN 0.523 nan 8.360 nan 0.000 0.450 76 N N -0.026 118.628 118.700 -0.076 0.000 2.142 76 N HA -0.067 4.673 4.740 -0.001 0.000 0.186 76 N C 1.785 177.217 175.510 -0.131 0.000 1.023 76 N CA 0.728 53.708 53.050 -0.116 0.000 0.852 76 N CB -0.107 38.283 38.487 -0.163 0.000 0.998 76 N HN 0.174 nan 8.380 nan 0.000 0.424 77 L N 0.905 122.057 121.223 -0.120 0.000 2.275 77 L HA -0.079 4.260 4.340 -0.001 0.000 0.215 77 L C 1.734 178.569 176.870 -0.057 0.000 1.119 77 L CA 0.945 55.724 54.840 -0.101 0.000 0.790 77 L CB -0.278 41.751 42.059 -0.050 0.000 0.919 77 L HN 0.191 nan 8.230 nan 0.000 0.443 78 S N -2.240 113.436 115.700 -0.041 0.000 2.540 78 S HA 0.080 4.549 4.470 -0.001 0.000 0.218 78 S C 0.628 175.210 174.600 -0.030 0.000 0.977 78 S CA -0.448 57.738 58.200 -0.024 0.000 0.918 78 S CB 0.042 63.237 63.200 -0.008 0.000 0.806 78 S HN 0.160 nan 8.310 nan 0.000 0.496 79 K N 2.898 123.271 120.400 -0.045 0.000 2.350 79 K HA 0.107 4.426 4.320 -0.001 0.000 0.279 79 K C 0.751 177.327 176.600 -0.039 0.000 1.027 79 K CA -0.263 55.999 56.287 -0.042 0.000 0.969 79 K CB 0.540 33.007 32.500 -0.056 0.000 0.954 79 K HN 0.595 nan 8.250 nan 0.000 0.474 83 E N 0.313 120.514 120.200 0.002 0.000 2.118 83 E HA -0.151 4.199 4.350 -0.001 0.000 0.195 83 E C 0.137 176.743 176.600 0.011 0.000 0.992 83 E CA 1.471 57.876 56.400 0.007 0.000 0.804 83 E CB -0.131 29.573 29.700 0.006 0.000 0.741 83 E HN 0.583 nan 8.360 nan 0.000 0.458 84 D N 0.090 120.494 120.400 0.007 0.000 2.342 84 D HA 0.060 4.699 4.640 -0.001 0.000 0.221 84 D C -0.135 176.169 176.300 0.007 0.000 1.101 84 D CA -0.114 53.892 54.000 0.009 0.000 0.837 84 D CB 0.119 40.922 40.800 0.006 0.000 0.938 84 D HN 0.018 nan 8.370 nan 0.000 0.508 85 L N 1.952 123.176 121.223 0.002 0.000 2.416 85 L HA 0.264 4.603 4.340 -0.001 0.000 0.272 85 L C -2.171 174.698 176.870 -0.000 0.000 1.161 85 L CA -1.298 53.535 54.840 -0.011 0.000 0.845 85 L CB 0.344 42.388 42.059 -0.026 0.000 1.119 85 L HN -0.232 nan 8.230 nan 0.000 0.464 86 P HA -0.066 nan 4.420 nan 0.000 0.265 86 P C -0.022 177.284 177.300 0.010 0.000 1.193 86 P CA 0.184 63.289 63.100 0.008 0.000 0.765 86 P CB 0.196 31.873 31.700 -0.038 0.000 0.823 87 Y N 3.617 123.910 120.300 -0.011 0.000 2.096 87 Y HA -0.334 4.216 4.550 -0.000 0.000 0.278 87 Y C 1.790 177.678 175.900 -0.020 0.000 1.192 87 Y CA 2.134 60.229 58.100 -0.007 0.000 1.143 87 Y CB -0.498 37.971 38.460 0.016 0.000 0.963 87 Y HN 0.375 nan 8.280 nan 0.000 0.505 88 E N -0.470 119.578 120.200 -0.255 0.000 2.265 88 E HA -0.131 4.219 4.350 -0.001 0.000 0.196 88 E C 2.222 178.609 176.600 -0.355 0.000 0.996 88 E CA 1.204 57.405 56.400 -0.332 0.000 0.832 88 E CB -0.316 29.330 29.700 -0.090 0.000 0.756 88 E HN 0.433 nan 8.360 nan 0.000 0.491 89 V N 0.584 120.328 119.914 -0.285 0.000 2.307 89 V HA -0.270 3.849 4.120 -0.001 0.000 0.245 89 V C 2.372 178.284 176.094 -0.303 0.000 1.045 89 V CA 2.103 64.236 62.300 -0.278 0.000 1.024 89 V CB -0.458 31.253 31.823 -0.186 0.000 0.651 89 V HN 0.228 nan 8.190 nan 0.000 0.449 90 R N 0.496 120.817 120.500 -0.298 0.000 2.081 90 R HA -0.222 4.117 4.340 -0.001 0.000 0.235 90 R C 2.409 178.521 176.300 -0.313 0.000 1.131 90 R CA 1.916 57.862 56.100 -0.257 0.000 0.960 90 R CB -0.336 29.846 30.300 -0.197 0.000 0.856 90 R HN 0.330 nan 8.270 nan 0.000 0.436 91 R N 0.666 120.857 120.500 -0.515 0.000 2.096 91 R HA 0.001 4.340 4.340 -0.001 0.000 0.235 91 R C 1.977 178.151 176.300 -0.210 0.000 1.127 91 R CA 1.832 57.717 56.100 -0.359 0.000 0.968 91 R CB -0.777 29.225 30.300 -0.497 0.000 0.861 91 R HN 0.399 nan 8.270 nan 0.000 0.440 92 A N 0.231 122.824 122.820 -0.377 0.000 1.902 92 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 92 A C 2.067 179.424 177.584 -0.379 0.000 1.181 92 A CA 1.547 53.171 52.037 -0.688 0.000 0.623 92 A CB -0.466 17.758 19.000 -1.293 0.000 0.818 92 A HN 0.529 nan 8.150 nan 0.000 0.443 93 Q N -0.557 119.088 119.800 -0.259 0.000 2.079 93 Q HA -0.195 4.145 4.340 -0.001 0.000 0.200 93 Q C 1.968 177.969 176.000 0.001 0.000 0.974 93 Q CA 1.569 57.307 55.803 -0.109 0.000 0.840 93 Q CB -0.206 28.468 28.738 -0.107 0.000 0.898 93 Q HN 0.772 nan 8.270 nan 0.000 0.430 94 E N 0.538 120.731 120.200 -0.011 0.000 2.085 94 E HA -0.186 4.163 4.350 -0.001 0.000 0.194 94 E C 1.944 178.636 176.600 0.152 0.000 0.994 94 E CA 0.960 57.397 56.400 0.061 0.000 0.801 94 E CB -0.091 29.643 29.700 0.056 0.000 0.743 94 E HN 0.366 nan 8.360 nan 0.000 0.453 95 I N 1.188 121.870 120.570 0.187 0.000 2.286 95 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 95 I C 2.319 178.624 176.117 0.313 0.000 1.104 95 I CA 0.766 62.232 61.300 0.277 0.000 1.397 95 I CB -0.210 37.996 38.000 0.344 0.000 1.072 95 I HN 0.076 nan 8.210 nan 0.000 0.417 96 N N 0.403 119.286 118.700 0.305 0.000 2.149 96 N HA -0.288 4.451 4.740 -0.001 0.000 0.188 96 N C 1.996 177.602 175.510 0.158 0.000 1.019 96 N CA 1.488 54.691 53.050 0.256 0.000 0.857 96 N CB -0.262 38.343 38.487 0.196 0.000 0.997 96 N HN 0.367 nan 8.380 nan 0.000 0.426 97 H N -0.203 118.894 119.070 0.046 0.000 2.389 97 H HA -0.004 4.551 4.556 -0.001 0.000 0.299 97 H C 1.848 177.139 175.328 -0.063 0.000 1.081 97 H CA 1.150 57.197 56.048 -0.002 0.000 1.345 97 H CB 0.071 29.827 29.762 -0.009 0.000 1.393 97 H HN 0.247 nan 8.280 nan 0.000 0.520 98 L N -0.857 120.328 121.223 -0.064 0.000 2.102 98 L HA -0.074 4.265 4.340 -0.001 0.000 0.202 98 L C 1.699 178.185 176.870 -0.639 0.000 1.076 98 L CA 0.836 55.427 54.840 -0.415 0.000 0.761 98 L CB -0.162 41.507 42.059 -0.650 0.000 0.921 98 L HN 0.132 nan 8.230 nan 0.000 0.444 99 F N -1.241 118.615 119.950 -0.156 0.000 2.704 99 F HA 0.283 4.809 4.527 -0.002 0.000 0.304 99 F C 1.511 177.320 175.800 0.016 0.000 1.094 99 F CA -0.006 57.855 58.000 -0.232 0.000 1.275 99 F CB -0.072 38.745 39.000 -0.305 0.000 1.073 99 F HN -0.077 nan 8.300 nan 0.000 0.586 100 G N 0.033 108.923 108.800 0.150 0.000 3.134 100 G HA2 0.390 4.349 3.960 -0.001 0.000 0.158 100 G HA3 0.390 4.349 3.960 -0.001 0.000 0.158 100 G C -2.546 172.383 174.900 0.048 0.000 1.334 100 G CA -0.979 44.194 45.100 0.122 0.000 1.001 100 G HN -0.217 nan 8.290 nan 0.000 0.600 101 P HA 0.203 nan 4.420 nan 0.000 0.271 101 P C -0.372 176.965 177.300 0.062 0.000 1.218 101 P CA -0.307 62.821 63.100 0.047 0.000 0.780 101 P CB 0.655 32.370 31.700 0.024 0.000 0.901 102 K N 2.970 123.422 120.400 0.088 0.000 2.511 102 K HA -0.099 4.220 4.320 -0.001 0.000 0.280 102 K C 0.196 176.822 176.600 0.044 0.000 1.008 102 K CA 0.442 56.775 56.287 0.076 0.000 1.050 102 K CB -0.397 32.168 32.500 0.109 0.000 0.889 102 K HN 0.389 nan 8.250 nan 0.000 0.484 103 N N 0.381 119.094 118.700 0.021 0.000 2.948 103 N HA -0.186 4.553 4.740 -0.001 0.000 0.239 103 N C -0.892 174.615 175.510 -0.005 0.000 0.954 103 N CA 1.455 54.507 53.050 0.003 0.000 0.941 103 N CB -1.552 36.944 38.487 0.015 0.000 1.101 103 N HN 0.710 nan 8.380 nan 0.000 0.579 104 S N -1.070 114.629 115.700 -0.001 0.000 2.651 104 S HA 0.497 4.966 4.470 -0.001 0.000 0.291 104 S C 0.742 175.330 174.600 -0.020 0.000 1.141 104 S CA -0.627 57.568 58.200 -0.008 0.000 1.027 104 S CB 2.007 65.205 63.200 -0.002 0.000 1.043 104 S HN -0.005 nan 8.310 nan 0.000 0.530 105 D N 0.630 121.015 120.400 -0.026 0.000 2.310 105 D HA -0.037 4.602 4.640 -0.001 0.000 0.212 105 D C 0.553 176.833 176.300 -0.033 0.000 0.965 105 D CA 0.892 54.871 54.000 -0.035 0.000 0.879 105 D CB -0.145 40.635 40.800 -0.034 0.000 0.921 105 D HN 0.582 nan 8.370 nan 0.000 0.510 106 D N 0.434 120.821 120.400 -0.021 0.000 2.347 106 D HA 0.065 4.704 4.640 -0.001 0.000 0.213 106 D C 0.799 177.110 176.300 0.017 0.000 0.985 106 D CA 0.093 54.082 54.000 -0.018 0.000 0.879 106 D CB 0.023 40.810 40.800 -0.021 0.000 0.919 106 D HN 0.048 nan 8.370 nan 0.000 0.526 107 A N 0.405 123.246 122.820 0.035 0.000 2.507 107 A HA -0.012 4.307 4.320 -0.001 0.000 0.235 107 A C -0.209 177.464 177.584 0.148 0.000 1.070 107 A CA -0.107 51.994 52.037 0.106 0.000 0.768 107 A CB -0.127 18.912 19.000 0.064 0.000 1.011 107 A HN 0.027 nan 8.150 nan 0.000 0.502 108 Y N 0.803 121.120 120.300 0.029 0.000 2.683 108 Y HA -0.042 4.507 4.550 -0.002 0.000 0.340 108 Y C 1.567 177.456 175.900 -0.018 0.000 1.245 108 Y CA 0.624 58.743 58.100 0.033 0.000 1.485 108 Y CB 0.434 38.953 38.460 0.098 0.000 1.328 108 Y HN 0.782 nan 8.280 nan 0.000 0.603 109 D N 1.066 121.483 120.400 0.028 0.000 2.123 109 D HA -0.035 4.604 4.640 -0.001 0.000 0.200 109 D C -0.271 176.083 176.300 0.089 0.000 0.976 109 D CA 1.313 55.330 54.000 0.028 0.000 0.831 109 D CB 0.252 41.063 40.800 0.018 0.000 0.974 109 D HN 0.137 nan 8.370 nan 0.000 0.469 110 V N 1.012 120.965 119.914 0.065 0.000 2.686 110 V HA 0.332 4.451 4.120 -0.001 0.000 0.306 110 V C -0.349 175.638 176.094 -0.179 0.000 1.065 110 V CA -0.803 61.457 62.300 -0.066 0.000 0.894 110 V CB 2.968 34.704 31.823 -0.145 0.000 1.004 110 V HN -0.264 nan 8.190 nan 0.000 0.424 111 V N 4.718 124.430 119.914 -0.336 0.000 2.483 111 V HA 0.525 4.644 4.120 -0.001 0.000 0.297 111 V C -1.000 174.815 176.094 -0.465 0.000 1.027 111 V CA -0.441 61.573 62.300 -0.476 0.000 0.855 111 V CB 1.666 33.106 31.823 -0.638 0.000 0.995 111 V HN 0.691 nan 8.190 nan 0.000 0.424 112 F N 2.887 122.738 119.950 -0.164 0.000 2.391 112 F HA 0.467 4.994 4.527 -0.000 0.000 0.359 112 F C 0.311 176.096 175.800 -0.025 0.000 1.122 112 F CA -0.540 57.446 58.000 -0.023 0.000 1.120 112 F CB 1.111 40.136 39.000 0.042 0.000 1.142 112 F HN 0.418 nan 8.300 nan 0.000 0.483 113 D N 3.637 124.168 120.400 0.219 0.000 2.303 113 D HA 0.415 5.054 4.640 -0.001 0.000 0.236 113 D C -1.207 175.283 176.300 0.318 0.000 1.068 113 D CA -0.389 53.766 54.000 0.259 0.000 0.830 113 D CB 1.040 42.015 40.800 0.292 0.000 1.109 113 D HN 0.137 nan 8.370 nan 0.000 0.496 114 L N 4.974 126.297 121.223 0.166 0.000 2.275 114 L HA 0.404 4.744 4.340 -0.001 0.000 0.288 114 L C 0.108 176.937 176.870 -0.069 0.000 1.046 114 L CA -0.297 54.629 54.840 0.142 0.000 0.805 114 L CB 1.036 43.176 42.059 0.135 0.000 1.193 114 L HN 0.474 nan 8.230 nan 0.000 0.426 115 H N 1.964 121.148 119.070 0.190 0.000 2.865 115 H HA 0.507 5.063 4.556 -0.001 0.000 0.372 115 H C -0.868 174.588 175.328 0.212 0.000 1.173 115 H CA -0.789 55.389 56.048 0.216 0.000 1.147 115 H CB 2.322 32.246 29.762 0.270 0.000 1.805 115 H HN 0.517 nan 8.280 nan 0.000 0.553 116 N N -0.625 118.283 118.700 0.347 0.000 2.381 116 N HA 0.402 5.142 4.740 -0.001 0.000 0.294 116 N C -0.949 174.776 175.510 0.358 0.000 1.216 116 N CA -0.497 52.728 53.050 0.291 0.000 0.803 116 N CB 2.670 41.303 38.487 0.242 0.000 1.372 116 N HN 0.396 nan 8.380 nan 0.000 0.500 117 T N -1.600 113.100 114.554 0.243 0.000 2.916 117 T HA 0.265 4.614 4.350 -0.001 0.000 0.305 117 T C 0.670 175.370 174.700 -0.000 0.000 1.119 117 T CA -0.589 61.630 62.100 0.197 0.000 1.008 117 T CB 1.098 70.128 68.868 0.270 0.000 1.129 117 T HN 0.628 nan 8.240 nan 0.000 0.480 118 T N 0.702 115.176 114.554 -0.132 0.000 3.118 118 T HA 0.180 4.529 4.350 -0.001 0.000 0.260 118 T C 0.845 175.511 174.700 -0.056 0.000 1.139 118 T CA 0.085 62.085 62.100 -0.166 0.000 1.085 118 T CB -0.121 68.611 68.868 -0.226 0.000 0.934 118 T HN 0.382 nan 8.240 nan 0.000 0.518 119 S N 2.430 118.121 115.700 -0.015 0.000 2.601 119 S HA 0.406 4.875 4.470 -0.001 0.000 0.271 119 S C 0.281 174.839 174.600 -0.071 0.000 1.305 119 S CA -0.773 57.403 58.200 -0.041 0.000 1.022 119 S CB 0.846 64.009 63.200 -0.062 0.000 0.940 119 S HN 0.548 nan 8.310 nan 0.000 0.525 123 C N 1.288 120.588 119.300 -0.000 0.000 2.629 123 C HA 0.677 5.136 4.460 -0.001 0.000 0.410 123 C C 0.448 175.417 174.990 -0.036 0.000 1.339 123 C CA 0.265 59.277 59.018 -0.011 0.000 1.810 123 C CB -0.667 27.047 27.740 -0.043 0.000 2.549 123 C HN 0.619 nan 8.230 nan 0.000 0.589 124 T N 5.082 119.649 114.554 0.021 0.000 2.881 124 T HA 0.550 4.899 4.350 -0.001 0.000 0.290 124 T C -0.661 174.053 174.700 0.023 0.000 1.000 124 T CA -0.364 61.769 62.100 0.055 0.000 0.978 124 T CB 0.950 69.945 68.868 0.211 0.000 0.997 124 T HN 0.394 nan 8.240 nan 0.000 0.443 125 L N 3.577 124.761 121.223 -0.065 0.000 2.329 125 L HA 0.622 4.962 4.340 -0.001 0.000 0.279 125 L C -0.621 176.284 176.870 0.058 0.000 1.014 125 L CA -1.195 53.499 54.840 -0.244 0.000 0.814 125 L CB 1.385 42.895 42.059 -0.915 0.000 1.257 125 L HN 0.417 nan 8.230 nan 0.000 0.424 126 I N 4.204 124.885 120.570 0.185 0.000 2.378 126 I HA 0.361 4.531 4.170 -0.001 0.000 0.291 126 I C -0.472 175.910 176.117 0.441 0.000 0.992 126 I CA -0.579 60.927 61.300 0.344 0.000 1.154 126 I CB 1.616 39.805 38.000 0.315 0.000 1.315 126 I HN 0.331 nan 8.210 nan 0.000 0.448 127 L N 5.410 126.872 121.223 0.397 0.000 2.322 127 L HA 0.720 5.059 4.340 -0.001 0.000 0.281 127 L C 0.760 177.698 176.870 0.113 0.000 1.014 127 L CA 0.226 55.240 54.840 0.291 0.000 0.815 127 L CB 1.810 44.012 42.059 0.239 0.000 1.247 127 L HN 0.674 nan 8.230 nan 0.000 0.421 128 G N 2.115 110.954 108.800 0.066 0.000 3.020 128 G HA2 0.083 4.042 3.960 -0.001 0.000 0.217 128 G HA3 0.083 4.042 3.960 -0.001 0.000 0.217 128 G C -0.389 174.517 174.900 0.010 0.000 1.144 128 G CA 0.164 45.287 45.100 0.037 0.000 0.760 128 G HN 0.552 nan 8.290 nan 0.000 0.548 129 D N -0.071 120.324 120.400 -0.008 0.000 2.375 129 D HA 0.178 4.817 4.640 -0.001 0.000 0.241 129 D C 1.332 177.612 176.300 -0.034 0.000 1.361 129 D CA -0.263 53.726 54.000 -0.018 0.000 0.995 129 D CB 1.170 41.963 40.800 -0.012 0.000 1.312 129 D HN -0.005 nan 8.370 nan 0.000 0.576 130 S N 1.269 116.952 115.700 -0.028 0.000 2.547 130 S HA 0.043 4.512 4.470 -0.001 0.000 0.235 130 S C 1.624 176.203 174.600 -0.035 0.000 0.980 130 S CA 0.607 58.788 58.200 -0.032 0.000 0.941 130 S CB 0.183 63.368 63.200 -0.025 0.000 0.763 130 S HN 0.410 nan 8.310 nan 0.000 0.532 131 G N 1.030 109.814 108.800 -0.028 0.000 3.126 131 G HA2 0.116 4.075 3.960 -0.001 0.000 0.224 131 G HA3 0.116 4.075 3.960 -0.001 0.000 0.224 131 G C 0.264 175.157 174.900 -0.012 0.000 1.142 131 G CA -0.544 44.544 45.100 -0.019 0.000 0.759 131 G HN 0.438 nan 8.290 nan 0.000 0.550 132 N N 1.642 120.330 118.700 -0.020 0.000 2.415 132 N HA 0.056 4.795 4.740 -0.001 0.000 0.250 132 N C 0.339 175.832 175.510 -0.028 0.000 1.127 132 N CA -0.207 52.850 53.050 0.011 0.000 0.945 132 N CB 0.697 39.197 38.487 0.021 0.000 1.196 132 N HN 0.089 nan 8.380 nan 0.000 0.499 133 D N 2.311 122.717 120.400 0.009 0.000 2.144 133 D HA -0.200 4.439 4.640 -0.001 0.000 0.199 133 D C 1.368 177.631 176.300 -0.061 0.000 0.984 133 D CA 1.007 54.997 54.000 -0.017 0.000 0.834 133 D CB 0.021 40.842 40.800 0.035 0.000 0.955 133 D HN 0.548 nan 8.370 nan 0.000 0.465 134 F N 1.700 121.540 119.950 -0.184 0.000 2.102 134 F HA -0.133 4.393 4.527 -0.001 0.000 0.298 134 F C 2.232 177.770 175.800 -0.436 0.000 1.105 134 F CA 1.131 58.926 58.000 -0.342 0.000 1.239 134 F CB -0.310 38.351 39.000 -0.565 0.000 0.991 134 F HN -0.159 nan 8.300 nan 0.000 0.474 135 L N -0.254 120.729 121.223 -0.398 0.000 2.109 135 L HA -0.183 4.156 4.340 -0.001 0.000 0.207 135 L C 2.428 178.784 176.870 -0.856 0.000 1.086 135 L CA 1.100 55.511 54.840 -0.714 0.000 0.760 135 L CB -0.611 41.081 42.059 -0.613 0.000 0.910 135 L HN 0.182 nan 8.230 nan 0.000 0.437 136 I N -1.146 119.112 120.570 -0.520 0.000 2.226 136 I HA -0.215 3.954 4.170 -0.001 0.000 0.245 136 I C 1.748 177.690 176.117 -0.293 0.000 1.100 136 I CA 0.718 61.810 61.300 -0.347 0.000 1.374 136 I CB -0.207 37.682 38.000 -0.184 0.000 1.057 136 I HN 0.321 nan 8.210 nan 0.000 0.413 140 H N -0.145 118.918 119.070 -0.011 0.000 2.352 140 H HA -0.215 4.341 4.556 -0.001 0.000 0.299 140 H C 2.252 177.572 175.328 -0.013 0.000 1.097 140 H CA 2.858 58.894 56.048 -0.021 0.000 1.311 140 H CB -0.297 29.452 29.762 -0.022 0.000 1.377 140 H HN 0.289 nan 8.280 nan 0.000 0.504 141 Y N 0.418 120.656 120.300 -0.102 0.000 2.114 141 Y HA -0.190 4.359 4.550 -0.001 0.000 0.284 141 Y C 2.309 178.129 175.900 -0.134 0.000 1.143 141 Y CA 2.043 60.104 58.100 -0.064 0.000 1.135 141 Y CB -0.382 38.083 38.460 0.008 0.000 0.980 141 Y HN 0.240 nan 8.280 nan 0.000 0.499 142 I N 0.342 120.915 120.570 0.006 0.000 2.163 142 I HA -0.374 3.795 4.170 -0.001 0.000 0.243 142 I C 2.279 178.259 176.117 -0.229 0.000 1.085 142 I CA 1.899 63.154 61.300 -0.074 0.000 1.347 142 I CB -0.454 37.537 38.000 -0.015 0.000 1.044 142 I HN 0.184 nan 8.210 nan 0.000 0.408 143 K N 0.214 120.483 120.400 -0.219 0.000 2.063 143 K HA -0.152 4.167 4.320 -0.001 0.000 0.208 143 K C 2.075 178.492 176.600 -0.305 0.000 1.048 143 K CA 1.990 58.131 56.287 -0.243 0.000 0.928 143 K CB -0.382 31.988 32.500 -0.216 0.000 0.713 143 K HN 0.319 nan 8.250 nan 0.000 0.442 144 T N 0.934 115.246 114.554 -0.403 0.000 2.746 144 T HA -0.107 4.242 4.350 -0.001 0.000 0.267 144 T C 1.451 175.917 174.700 -0.390 0.000 1.039 144 T CA 0.689 62.554 62.100 -0.391 0.000 1.142 144 T CB -0.287 68.330 68.868 -0.419 0.000 0.866 144 T HN 0.224 nan 8.240 nan 0.000 0.444 148 P HA 0.247 nan 4.420 nan 0.000 0.257 148 P C -0.150 177.110 177.300 -0.068 0.000 1.281 148 P CA 0.009 63.069 63.100 -0.068 0.000 0.826 148 P CB 0.003 31.673 31.700 -0.049 0.000 1.237 149 L N 3.091 124.273 121.223 -0.068 0.000 2.455 149 L HA 0.149 4.489 4.340 -0.001 0.000 0.272 149 L C -1.657 175.155 176.870 -0.097 0.000 1.174 149 L CA -1.421 53.379 54.840 -0.068 0.000 0.869 149 L CB 0.223 42.250 42.059 -0.053 0.000 1.130 149 L HN -0.008 nan 8.230 nan 0.000 0.474 150 P HA 0.018 nan 4.420 nan 0.000 0.271 150 P C -0.910 176.282 177.300 -0.180 0.000 1.218 150 P CA -0.402 62.603 63.100 -0.158 0.000 0.780 150 P CB 1.034 32.623 31.700 -0.184 0.000 0.901 151 C N 2.825 121.996 119.300 -0.215 0.000 2.478 151 C HA 0.486 4.945 4.460 -0.001 0.000 0.334 151 C C -0.179 174.636 174.990 -0.291 0.000 1.106 151 C CA -0.036 58.851 59.018 -0.218 0.000 1.363 151 C CB -0.262 27.374 27.740 -0.174 0.000 1.941 151 C HN 0.596 nan 8.230 nan 0.000 0.436 152 S N 3.269 118.714 115.700 -0.425 0.000 2.565 152 S HA 0.720 5.189 4.470 -0.001 0.000 0.290 152 S C -0.529 173.880 174.600 -0.319 0.000 1.150 152 S CA -0.527 57.290 58.200 -0.639 0.000 1.058 152 S CB 1.734 63.868 63.200 -1.777 0.000 1.032 152 S HN 0.667 nan 8.310 nan 0.000 0.510 153 V N 3.461 123.325 119.914 -0.084 0.000 2.384 153 V HA 0.329 4.448 4.120 -0.001 0.000 0.287 153 V C -1.144 175.231 176.094 0.468 0.000 1.020 153 V CA -0.721 61.687 62.300 0.180 0.000 0.850 153 V CB 0.914 32.872 31.823 0.224 0.000 0.987 153 V HN 0.820 nan 8.190 nan 0.000 0.436 154 Y N 5.985 126.501 120.300 0.360 0.000 2.328 154 Y HA 0.682 5.231 4.550 -0.001 0.000 0.337 154 Y C -0.623 175.469 175.900 0.320 0.000 1.008 154 Y CA -1.605 56.748 58.100 0.421 0.000 1.129 154 Y CB 1.621 40.331 38.460 0.417 0.000 1.185 154 Y HN 0.596 nan 8.280 nan 0.000 0.476 155 L N 7.746 129.067 121.223 0.164 0.000 2.296 155 L HA 0.608 4.948 4.340 -0.001 0.000 0.286 155 L C -1.403 175.359 176.870 -0.180 0.000 1.023 155 L CA -0.342 54.508 54.840 0.018 0.000 0.812 155 L CB 0.767 42.873 42.059 0.078 0.000 1.223 155 L HN 0.549 nan 8.230 nan 0.000 0.421 156 I N 5.468 125.947 120.570 -0.153 0.000 2.330 156 I HA 0.335 4.505 4.170 -0.001 0.000 0.289 156 I C 0.741 176.850 176.117 -0.014 0.000 1.001 156 I CA -0.161 61.079 61.300 -0.099 0.000 1.193 156 I CB 1.356 39.305 38.000 -0.086 0.000 1.345 156 I HN 0.665 nan 8.210 nan 0.000 0.461 157 E N 3.284 123.483 120.200 -0.002 0.000 2.127 157 E HA 0.024 4.374 4.350 -0.001 0.000 0.191 157 E C 0.073 176.642 176.600 -0.052 0.000 0.964 157 E CA 0.404 56.771 56.400 -0.054 0.000 0.832 157 E CB 0.044 29.672 29.700 -0.121 0.000 0.790 157 E HN 0.578 nan 8.360 nan 0.000 0.465 158 H N 1.935 120.986 119.070 -0.031 0.000 3.140 158 H HA -0.049 4.506 4.556 -0.001 0.000 0.316 158 H C -1.545 173.755 175.328 -0.047 0.000 0.986 158 H CA -0.524 55.500 56.048 -0.040 0.000 1.397 158 H CB 0.205 29.948 29.762 -0.032 0.000 1.377 158 H HN 0.015 nan 8.280 nan 0.000 0.585 159 P HA -0.175 nan 4.420 nan 0.000 0.217 159 P C 1.496 178.729 177.300 -0.112 0.000 1.151 159 P CA 1.656 64.710 63.100 -0.077 0.000 0.828 159 P CB 0.205 31.787 31.700 -0.197 0.000 0.788 160 S N 0.236 115.860 115.700 -0.127 0.000 2.383 160 S HA -0.157 4.313 4.470 -0.001 0.000 0.229 160 S C 1.439 176.173 174.600 0.223 0.000 1.030 160 S CA 1.539 59.724 58.200 -0.026 0.000 1.002 160 S CB -1.573 61.617 63.200 -0.016 0.000 0.829 160 S HN 0.053 nan 8.310 nan 0.000 0.467 161 L N 0.827 122.131 121.223 0.134 0.000 2.628 161 L HA 0.476 4.815 4.340 -0.001 0.000 0.229 161 L C 1.583 178.531 176.870 0.130 0.000 1.137 161 L CA 0.206 55.110 54.840 0.107 0.000 0.909 161 L CB -0.867 41.205 42.059 0.022 0.000 1.137 161 L HN 0.554 nan 8.230 nan 0.000 0.470 162 K N -1.181 119.335 120.400 0.194 0.000 2.511 162 K HA 0.055 4.375 4.320 -0.001 0.000 0.206 162 K C 1.720 178.448 176.600 0.214 0.000 1.333 162 K CA 0.138 56.522 56.287 0.163 0.000 0.957 162 K CB -0.529 32.035 32.500 0.107 0.000 1.172 162 K HN 0.096 nan 8.250 nan 0.000 0.547 163 Y N 1.103 121.429 120.300 0.044 0.000 2.509 163 Y HA 0.339 4.888 4.550 -0.002 0.000 0.293 163 Y C 1.579 177.530 175.900 0.085 0.000 1.133 163 Y CA 0.131 58.262 58.100 0.052 0.000 1.283 163 Y CB -0.400 38.086 38.460 0.042 0.000 1.001 163 Y HN 0.098 nan 8.280 nan 0.000 0.555 164 A N 0.587 123.267 122.820 -0.232 0.000 2.387 164 A HA 0.238 4.557 4.320 -0.001 0.000 0.234 164 A C 0.998 178.611 177.584 0.048 0.000 1.253 164 A CA 0.239 52.114 52.037 -0.270 0.000 0.894 164 A CB -1.075 17.702 19.000 -0.372 0.000 0.963 164 A HN 0.427 nan 8.150 nan 0.000 0.508 165 T N -3.248 111.333 114.554 0.044 0.000 2.899 165 T HA 0.282 4.631 4.350 -0.001 0.000 0.295 165 T C 1.191 175.769 174.700 -0.203 0.000 1.033 165 T CA 0.521 62.630 62.100 0.016 0.000 1.084 165 T CB 0.874 69.757 68.868 0.024 0.000 0.979 165 T HN 0.097 nan 8.240 nan 0.000 0.532 166 T N 1.419 115.755 114.554 -0.362 0.000 2.759 166 T HA -0.162 4.187 4.350 -0.001 0.000 0.269 166 T C 2.046 176.463 174.700 -0.473 0.000 1.042 166 T CA 1.743 63.286 62.100 -0.927 0.000 1.140 166 T CB -0.318 68.317 68.868 -0.388 0.000 0.864 166 T HN 0.822 nan 8.240 nan 0.000 0.455 167 R N 1.819 122.217 120.500 -0.170 0.000 2.235 167 R HA 0.050 4.389 4.340 -0.001 0.000 0.213 167 R C 2.408 178.635 176.300 -0.122 0.000 1.059 167 R CA 1.359 57.383 56.100 -0.127 0.000 0.997 167 R CB -0.707 29.570 30.300 -0.039 0.000 0.884 167 R HN 0.461 nan 8.270 nan 0.000 0.462 168 S N 2.278 117.914 115.700 -0.106 0.000 2.500 168 S HA -0.113 4.357 4.470 -0.001 0.000 0.239 168 S C 2.073 176.661 174.600 -0.020 0.000 0.989 168 S CA 0.905 59.082 58.200 -0.038 0.000 0.951 168 S CB -0.703 62.503 63.200 0.010 0.000 0.759 168 S HN 0.627 nan 8.310 nan 0.000 0.523 169 I N -0.495 120.052 120.570 -0.038 0.000 2.614 169 I HA 0.190 4.360 4.170 -0.001 0.000 0.258 169 I C 1.151 177.279 176.117 0.018 0.000 1.189 169 I CA 0.344 61.667 61.300 0.038 0.000 1.462 169 I CB -0.886 37.182 38.000 0.115 0.000 1.092 169 I HN 0.338 nan 8.210 nan 0.000 0.442 170 A N 1.453 124.252 122.820 -0.036 0.000 2.304 170 A HA 0.272 4.591 4.320 -0.001 0.000 0.271 170 A C 1.215 178.743 177.584 -0.094 0.000 1.091 170 A CA -0.427 51.585 52.037 -0.041 0.000 0.812 170 A CB 0.545 19.495 19.000 -0.082 0.000 1.056 170 A HN 0.306 nan 8.150 nan 0.000 0.489 171 K N -0.377 119.932 120.400 -0.152 0.000 2.063 171 K HA -0.120 4.199 4.320 -0.001 0.000 0.208 171 K C -0.699 175.582 176.600 -0.533 0.000 1.048 171 K CA 1.606 57.672 56.287 -0.369 0.000 0.928 171 K CB -0.188 32.029 32.500 -0.470 0.000 0.713 171 K HN 0.660 nan 8.250 nan 0.000 0.442 172 Y N 0.474 120.716 120.300 -0.096 0.000 2.686 172 Y HA 0.281 4.831 4.550 -0.000 0.000 0.331 172 Y C -2.551 173.279 175.900 -0.116 0.000 0.996 172 Y CA -3.357 54.690 58.100 -0.088 0.000 1.293 172 Y CB 0.951 39.377 38.460 -0.058 0.000 1.092 172 Y HN -0.068 nan 8.280 nan 0.000 0.524 173 P HA 0.240 nan 4.420 nan 0.000 0.280 173 P C -0.800 176.523 177.300 0.038 0.000 1.244 173 P CA -0.178 62.912 63.100 -0.017 0.000 0.784 173 P CB 1.467 33.167 31.700 0.000 0.000 0.913 174 V N 3.246 123.163 119.914 0.005 0.000 2.525 174 V HA 0.589 4.709 4.120 -0.001 0.000 0.299 174 V C 0.509 176.726 176.094 0.204 0.000 1.034 174 V CA -0.590 61.811 62.300 0.167 0.000 0.863 174 V CB 1.894 33.782 31.823 0.108 0.000 0.999 174 V HN 0.695 nan 8.190 nan 0.000 0.423 175 G N 4.698 113.648 108.800 0.249 0.000 2.348 175 G HA2 0.726 4.686 3.960 -0.001 0.000 0.312 175 G HA3 0.726 4.686 3.960 -0.001 0.000 0.312 175 G C -0.765 174.285 174.900 0.250 0.000 1.126 175 G CA -0.435 44.820 45.100 0.259 0.000 0.865 175 G HN 0.618 nan 8.290 nan 0.000 0.474 176 I N 1.465 122.209 120.570 0.290 0.000 2.382 176 I HA 0.317 4.486 4.170 -0.001 0.000 0.286 176 I C -0.601 175.676 176.117 0.267 0.000 1.002 176 I CA -0.650 60.783 61.300 0.221 0.000 1.135 176 I CB 2.091 40.210 38.000 0.198 0.000 1.288 176 I HN 0.481 nan 8.210 nan 0.000 0.448 177 E N 6.434 126.769 120.200 0.225 0.000 2.224 177 E HA 0.642 4.991 4.350 -0.001 0.000 0.265 177 E C -1.886 174.826 176.600 0.186 0.000 0.878 177 E CA -0.540 56.022 56.400 0.271 0.000 0.759 177 E CB 1.953 31.843 29.700 0.317 0.000 1.164 177 E HN 0.285 nan 8.360 nan 0.000 0.414 178 V N 3.461 123.481 119.914 0.178 0.000 2.686 178 V HA 0.951 5.070 4.120 -0.001 0.000 0.306 178 V C 0.239 176.396 176.094 0.106 0.000 1.065 178 V CA -0.127 62.242 62.300 0.116 0.000 0.894 178 V CB 1.645 33.523 31.823 0.091 0.000 1.004 178 V HN 0.783 nan 8.190 nan 0.000 0.424 179 G N 4.085 112.926 108.800 0.069 0.000 2.727 179 G HA2 0.821 4.781 3.960 -0.001 0.000 0.289 179 G HA3 0.821 4.781 3.960 -0.001 0.000 0.289 179 G C -3.374 171.537 174.900 0.018 0.000 1.418 179 G CA -1.329 43.794 45.100 0.040 0.000 0.818 179 G HN 0.497 nan 8.290 nan 0.000 0.486 180 P HA 0.354 nan 4.420 nan 0.000 0.290 180 P C -1.181 176.102 177.300 -0.028 0.000 1.276 180 P CA -0.240 62.847 63.100 -0.022 0.000 0.808 180 P CB 1.906 33.588 31.700 -0.031 0.000 0.966 181 Q N 3.639 123.409 119.800 -0.050 0.000 2.268 181 Q HA 0.436 4.776 4.340 -0.001 0.000 0.266 181 Q C -2.895 173.022 176.000 -0.139 0.000 1.006 181 Q CA -2.194 53.573 55.803 -0.061 0.000 0.824 181 Q CB 2.324 31.053 28.738 -0.016 0.000 1.306 181 Q HN 0.215 nan 8.270 nan 0.000 0.424 182 P HA 0.034 nan 4.420 nan 0.000 0.269 182 P C -1.004 176.214 177.300 -0.137 0.000 1.209 182 P CA 0.031 63.026 63.100 -0.174 0.000 0.776 182 P CB 0.426 32.071 31.700 -0.092 0.000 0.876 183 H N 1.290 120.350 119.070 -0.017 0.000 2.815 183 H HA 0.223 4.779 4.556 -0.001 0.000 0.350 183 H C 1.778 177.089 175.328 -0.028 0.000 1.080 183 H CA 1.289 57.327 56.048 -0.016 0.000 1.433 183 H CB -0.172 29.578 29.762 -0.019 0.000 1.432 183 H HN 0.806 nan 8.280 nan 0.000 0.592 184 G N 1.681 110.544 108.800 0.105 0.000 2.159 184 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.256 184 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.256 184 G C -0.160 174.735 174.900 -0.009 0.000 0.977 184 G CA 0.332 45.449 45.100 0.029 0.000 0.652 184 G HN 0.555 nan 8.290 nan 0.000 0.531 185 V N 0.640 120.546 119.914 -0.013 0.000 2.680 185 V HA 0.707 4.827 4.120 -0.001 0.000 0.309 185 V C 0.274 176.323 176.094 -0.075 0.000 1.052 185 V CA -0.864 61.405 62.300 -0.052 0.000 0.908 185 V CB 2.085 33.877 31.823 -0.052 0.000 1.001 185 V HN 0.247 nan 8.190 nan 0.000 0.431 186 L N 5.026 126.170 121.223 -0.132 0.000 2.294 186 L HA 0.575 4.914 4.340 -0.001 0.000 0.283 186 L C 0.055 176.831 176.870 -0.155 0.000 1.015 186 L CA -0.347 54.382 54.840 -0.186 0.000 0.831 186 L CB 1.216 43.053 42.059 -0.370 0.000 1.217 186 L HN 0.542 nan 8.230 nan 0.000 0.420 187 R N 1.867 122.304 120.500 -0.105 0.000 2.407 187 R HA 0.461 4.800 4.340 -0.001 0.000 0.303 187 R C 0.807 177.064 176.300 -0.072 0.000 0.981 187 R CA -0.270 55.782 56.100 -0.079 0.000 0.905 187 R CB 1.855 32.125 30.300 -0.049 0.000 1.099 187 R HN 0.766 nan 8.270 nan 0.000 0.459 188 A N 2.804 125.585 122.820 -0.065 0.000 1.933 188 A HA -0.225 4.095 4.320 -0.001 0.000 0.218 188 A C 1.482 179.054 177.584 -0.020 0.000 1.175 188 A CA 1.931 53.941 52.037 -0.045 0.000 0.628 188 A CB -0.374 18.603 19.000 -0.037 0.000 0.814 188 A HN 0.889 nan 8.150 nan 0.000 0.444 189 D N 0.555 120.944 120.400 -0.018 0.000 2.117 189 D HA -0.185 4.454 4.640 -0.001 0.000 0.197 189 D C 1.621 177.923 176.300 0.003 0.000 0.987 189 D CA 1.311 55.307 54.000 -0.006 0.000 0.829 189 D CB -0.605 40.191 40.800 -0.008 0.000 0.961 189 D HN 0.356 nan 8.370 nan 0.000 0.460 190 I N 0.279 120.848 120.570 -0.001 0.000 2.252 190 I HA -0.137 4.032 4.170 -0.001 0.000 0.245 190 I C 2.631 178.761 176.117 0.023 0.000 1.102 190 I CA 0.586 61.894 61.300 0.012 0.000 1.385 190 I CB -0.797 37.209 38.000 0.009 0.000 1.064 190 I HN 0.098 nan 8.210 nan 0.000 0.414 191 L N 0.470 121.700 121.223 0.012 0.000 2.042 191 L HA -0.270 4.070 4.340 -0.001 0.000 0.210 191 L C 2.270 179.165 176.870 0.042 0.000 1.076 191 L CA 1.736 56.592 54.840 0.027 0.000 0.749 191 L CB -0.457 41.615 42.059 0.022 0.000 0.893 191 L HN 0.225 nan 8.230 nan 0.000 0.432 192 D N -0.957 119.463 120.400 0.033 0.000 2.117 192 D HA -0.129 4.511 4.640 -0.001 0.000 0.197 192 D C 1.240 177.570 176.300 0.049 0.000 0.987 192 D CA 0.746 54.771 54.000 0.042 0.000 0.829 192 D CB 0.170 40.988 40.800 0.030 0.000 0.961 192 D HN 0.295 nan 8.370 nan 0.000 0.460 199 K N 0.578 120.867 120.400 -0.185 0.000 2.044 199 K HA -0.200 4.119 4.320 -0.001 0.000 0.210 199 K C 1.939 178.430 176.600 -0.182 0.000 1.049 199 K CA 2.050 58.194 56.287 -0.237 0.000 0.927 199 K CB -0.045 32.258 32.500 -0.328 0.000 0.713 199 K HN 0.406 nan 8.250 nan 0.000 0.443 200 H N -0.322 118.794 119.070 0.076 0.000 2.395 200 H HA 0.006 4.561 4.556 -0.001 0.000 0.299 200 H C 2.106 177.603 175.328 0.282 0.000 1.070 200 H CA 1.231 57.417 56.048 0.232 0.000 1.356 200 H CB -0.251 29.611 29.762 0.167 0.000 1.401 200 H HN 0.400 nan 8.280 nan 0.000 0.524 201 A N 1.403 124.351 122.820 0.214 0.000 1.883 201 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 201 A C 2.673 180.379 177.584 0.202 0.000 1.186 201 A CA 1.175 53.325 52.037 0.187 0.000 0.624 201 A CB -0.890 18.117 19.000 0.011 0.000 0.822 201 A HN 0.266 nan 8.150 nan 0.000 0.444 202 L N -0.670 120.579 121.223 0.044 0.000 2.093 202 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 202 L C 2.115 179.036 176.870 0.086 0.000 1.085 202 L CA 1.291 56.164 54.840 0.056 0.000 0.755 202 L CB -0.723 41.292 42.059 -0.073 0.000 0.904 202 L HN 0.270 nan 8.230 nan 0.000 0.435 203 D N 0.007 120.471 120.400 0.107 0.000 2.104 203 D HA -0.245 4.394 4.640 -0.001 0.000 0.194 203 D C 1.878 178.199 176.300 0.035 0.000 0.994 203 D CA 1.302 55.375 54.000 0.123 0.000 0.830 203 D CB -0.300 40.659 40.800 0.265 0.000 0.959 203 D HN 0.219 nan 8.370 nan 0.000 0.452 204 F N 1.228 121.044 119.950 -0.222 0.000 2.095 204 F HA -0.182 4.344 4.527 -0.002 0.000 0.298 204 F C 2.146 177.873 175.800 -0.122 0.000 1.104 204 F CA 1.303 59.014 58.000 -0.482 0.000 1.232 204 F CB -0.305 38.331 39.000 -0.607 0.000 0.987 204 F HN -0.107 nan 8.300 nan 0.000 0.475 205 I N 0.228 120.834 120.570 0.060 0.000 2.179 205 I HA -0.338 3.832 4.170 -0.001 0.000 0.242 205 I C 2.616 178.770 176.117 0.062 0.000 1.088 205 I CA 1.851 63.205 61.300 0.091 0.000 1.357 205 I CB -0.761 37.387 38.000 0.246 0.000 1.051 205 I HN 0.317 nan 8.210 nan 0.000 0.409 206 Q N 0.787 120.609 119.800 0.035 0.000 2.084 206 Q HA -0.224 4.115 4.340 -0.001 0.000 0.202 206 Q C 2.442 178.442 176.000 -0.000 0.000 0.978 206 Q CA 1.411 57.224 55.803 0.016 0.000 0.844 206 Q CB 0.073 28.810 28.738 -0.001 0.000 0.898 206 Q HN 0.319 nan 8.270 nan 0.000 0.426 207 R N -0.074 120.413 120.500 -0.020 0.000 2.083 207 R HA -0.158 4.182 4.340 -0.001 0.000 0.237 207 R C 2.132 178.432 176.300 -0.000 0.000 1.137 207 R CA 1.341 57.427 56.100 -0.023 0.000 0.951 207 R CB -1.243 29.056 30.300 -0.002 0.000 0.851 207 R HN 0.362 nan 8.270 nan 0.000 0.434 208 F N 2.832 122.702 119.950 -0.133 0.000 2.065 208 F HA -0.271 4.255 4.527 -0.002 0.000 0.298 208 F C 1.902 177.683 175.800 -0.031 0.000 1.112 208 F CA 1.710 59.679 58.000 -0.051 0.000 1.212 208 F CB -0.396 38.449 39.000 -0.257 0.000 0.975 208 F HN 0.008 nan 8.300 nan 0.000 0.476 209 N N 0.705 119.429 118.700 0.041 0.000 2.104 209 N HA -0.192 4.547 4.740 -0.001 0.000 0.190 209 N C 1.642 177.067 175.510 -0.141 0.000 1.024 209 N CA 1.759 54.772 53.050 -0.062 0.000 0.853 209 N CB -0.562 37.946 38.487 0.034 0.000 1.008 209 N HN 0.530 nan 8.380 nan 0.000 0.424 210 E N -0.618 119.517 120.200 -0.108 0.000 2.478 210 E HA 0.054 4.404 4.350 -0.001 0.000 0.198 210 E C 0.656 177.170 176.600 -0.142 0.000 1.046 210 E CA 0.432 56.770 56.400 -0.103 0.000 0.870 210 E CB 0.020 29.677 29.700 -0.072 0.000 0.818 210 E HN 0.476 nan 8.360 nan 0.000 0.527 211 G N 2.286 110.959 108.800 -0.213 0.000 2.148 211 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.203 211 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.203 211 G C 0.146 174.911 174.900 -0.225 0.000 0.993 211 G CA -0.021 44.938 45.100 -0.234 0.000 0.661 211 G HN 0.197 nan 8.290 nan 0.000 0.518 212 K N 0.972 121.223 120.400 -0.248 0.000 2.451 212 K HA 0.285 4.604 4.320 -0.001 0.000 0.280 212 K C 0.286 176.665 176.600 -0.368 0.000 1.020 212 K CA 0.085 56.157 56.287 -0.358 0.000 1.008 212 K CB 0.301 32.476 32.500 -0.543 0.000 0.917 212 K HN 0.370 nan 8.250 nan 0.000 0.478 213 E N 4.373 124.395 120.200 -0.296 0.000 2.167 213 E HA 0.146 4.495 4.350 -0.001 0.000 0.284 213 E C -1.306 175.169 176.600 -0.209 0.000 1.016 213 E CA -0.620 55.697 56.400 -0.139 0.000 0.817 213 E CB 0.477 30.140 29.700 -0.063 0.000 1.080 213 E HN 0.362 nan 8.360 nan 0.000 0.397 214 F N 6.609 126.608 119.950 0.082 0.000 2.410 214 F HA 0.337 4.863 4.527 -0.001 0.000 0.349 214 F C -1.654 174.193 175.800 0.077 0.000 1.117 214 F CA -2.044 56.023 58.000 0.112 0.000 1.104 214 F CB 0.986 40.100 39.000 0.189 0.000 1.122 214 F HN 0.412 nan 8.300 nan 0.000 0.483 215 P HA 0.215 nan 4.420 nan 0.000 0.275 215 P C -2.738 174.613 177.300 0.085 0.000 1.266 215 P CA -1.700 61.463 63.100 0.105 0.000 0.793 215 P CB 0.035 31.774 31.700 0.065 0.000 1.074 216 P HA 0.059 nan 4.420 nan 0.000 0.269 216 P C -0.269 176.991 177.300 -0.067 0.000 1.215 216 P CA 0.156 63.256 63.100 -0.001 0.000 0.780 216 P CB 0.120 31.819 31.700 -0.002 0.000 0.898 217 C N -0.383 118.841 119.300 -0.127 0.000 3.323 217 C HA 0.964 5.423 4.460 -0.001 0.000 0.324 217 C C -1.071 173.818 174.990 -0.168 0.000 1.428 217 C CA -0.898 57.959 59.018 -0.269 0.000 1.368 217 C CB 1.183 28.528 27.740 -0.659 0.000 1.731 217 C HN 0.696 nan 8.230 nan 0.000 0.455 218 A N 0.734 123.468 122.820 -0.142 0.000 2.515 218 A HA 0.930 5.249 4.320 -0.001 0.000 0.298 218 A C -0.900 176.703 177.584 0.032 0.000 1.059 218 A CA -0.431 51.579 52.037 -0.045 0.000 0.698 218 A CB 1.229 20.212 19.000 -0.029 0.000 1.289 218 A HN 2.029 nan 8.150 nan 0.000 0.404 219 I N -1.337 119.249 120.570 0.026 0.000 2.865 219 I HA 0.664 4.833 4.170 -0.001 0.000 0.302 219 I C -1.546 174.563 176.117 -0.014 0.000 1.140 219 I CA -0.887 60.442 61.300 0.048 0.000 1.021 219 I CB 2.296 40.346 38.000 0.085 0.000 1.233 219 I HN 0.340 nan 8.210 nan 0.000 0.427 220 D N 3.853 124.226 120.400 -0.046 0.000 2.264 220 D HA 0.591 5.230 4.640 -0.001 0.000 0.249 220 D C -0.191 176.029 176.300 -0.133 0.000 1.070 220 D CA 0.073 53.991 54.000 -0.136 0.000 0.912 220 D CB 2.208 42.893 40.800 -0.192 0.000 1.193 220 D HN 0.618 nan 8.370 nan 0.000 0.427 221 V N -0.686 119.097 119.914 -0.218 0.000 3.114 221 V HA 0.620 4.739 4.120 -0.001 0.000 0.308 221 V C -1.677 174.258 176.094 -0.266 0.000 1.168 221 V CA -0.891 61.366 62.300 -0.072 0.000 1.015 221 V CB 1.700 33.556 31.823 0.055 0.000 1.050 221 V HN 0.358 nan 8.190 nan 0.000 0.433 222 Y N 1.396 121.816 120.300 0.201 0.000 2.328 222 Y HA 0.658 5.207 4.550 -0.001 0.000 0.333 222 Y C 0.203 176.305 175.900 0.336 0.000 0.958 222 Y CA -0.558 57.702 58.100 0.266 0.000 1.167 222 Y CB 1.853 40.586 38.460 0.454 0.000 1.151 222 Y HN 0.780 nan 8.280 nan 0.000 0.470 223 K N 4.979 125.565 120.400 0.309 0.000 2.213 223 K HA 0.462 4.781 4.320 -0.001 0.000 0.270 223 K C -0.192 176.579 176.600 0.285 0.000 1.002 223 K CA -0.511 55.911 56.287 0.226 0.000 0.868 223 K CB 1.111 33.678 32.500 0.111 0.000 1.093 223 K HN 0.849 nan 8.250 nan 0.000 0.454 227 K N 0.648 120.969 120.400 -0.132 0.000 2.185 227 K HA 0.495 4.815 4.320 -0.001 0.000 0.271 227 K C -0.837 175.595 176.600 -0.281 0.000 1.013 227 K CA -0.479 55.687 56.287 -0.201 0.000 0.943 227 K CB 1.553 33.941 32.500 -0.186 0.000 0.998 227 K HN 0.301 nan 8.250 nan 0.000 0.468 228 V N 2.521 122.148 119.914 -0.479 0.000 2.409 228 V HA 0.132 4.251 4.120 -0.001 0.000 0.291 228 V C -0.376 175.497 176.094 -0.369 0.000 1.020 228 V CA -0.889 61.113 62.300 -0.497 0.000 0.848 228 V CB 1.537 32.767 31.823 -0.989 0.000 0.990 228 V HN 0.738 nan 8.190 nan 0.000 0.430 229 D N 2.340 122.621 120.400 -0.199 0.000 2.354 229 D HA 0.275 4.915 4.640 -0.001 0.000 0.247 229 D C -0.431 175.755 176.300 -0.189 0.000 1.138 229 D CA -0.089 53.818 54.000 -0.157 0.000 0.958 229 D CB 0.686 41.443 40.800 -0.071 0.000 1.144 229 D HN 0.397 nan 8.370 nan 0.000 0.458 230 Y N 0.698 120.910 120.300 -0.145 0.000 2.578 230 Y HA 0.172 4.721 4.550 -0.001 0.000 0.339 230 Y C -1.389 174.260 175.900 -0.419 0.000 1.231 230 Y CA -1.237 56.608 58.100 -0.425 0.000 1.461 230 Y CB -0.200 38.103 38.460 -0.261 0.000 1.323 230 Y HN 0.259 nan 8.280 nan 0.000 0.590 231 P HA 0.102 nan 4.420 nan 0.000 0.266 231 P C -0.720 176.514 177.300 -0.111 0.000 1.195 231 P CA 0.220 63.178 63.100 -0.237 0.000 0.768 231 P CB 0.540 32.079 31.700 -0.268 0.000 0.838 232 R N 2.114 122.578 120.500 -0.060 0.000 2.750 232 R HA 0.401 4.740 4.340 -0.001 0.000 0.281 232 R C -0.030 176.256 176.300 -0.024 0.000 0.972 232 R CA -0.925 55.157 56.100 -0.030 0.000 0.912 232 R CB 1.604 31.898 30.300 -0.010 0.000 1.187 232 R HN 0.435 nan 8.270 nan 0.000 0.464 233 N N 1.534 120.223 118.700 -0.018 0.000 2.445 233 N HA -0.002 4.737 4.740 -0.001 0.000 0.264 233 N C 0.880 176.385 175.510 -0.008 0.000 1.227 233 N CA -0.175 52.868 53.050 -0.012 0.000 0.963 233 N CB 0.726 39.207 38.487 -0.011 0.000 1.188 233 N HN 0.543 nan 8.380 nan 0.000 0.491 234 E N 0.536 120.733 120.200 -0.006 0.000 2.136 234 E HA -0.206 4.144 4.350 -0.001 0.000 0.202 234 E C 1.463 178.062 176.600 -0.002 0.000 1.019 234 E CA 1.731 58.129 56.400 -0.003 0.000 0.819 234 E CB -0.378 29.321 29.700 -0.002 0.000 0.739 234 E HN 0.663 nan 8.360 nan 0.000 0.458 235 S N -1.064 114.634 115.700 -0.003 0.000 2.555 235 S HA 0.121 4.590 4.470 -0.001 0.000 0.230 235 S C 1.610 176.210 174.600 0.000 0.000 0.978 235 S CA 0.846 59.045 58.200 -0.001 0.000 0.934 235 S CB 0.208 63.406 63.200 -0.003 0.000 0.766 235 S HN 0.412 nan 8.310 nan 0.000 0.533 236 G N 2.084 110.884 108.800 0.000 0.000 2.176 236 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.253 236 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.253 236 G C -0.301 174.603 174.900 0.006 0.000 0.979 236 G CA 0.043 45.145 45.100 0.005 0.000 0.641 236 G HN 0.800 nan 8.290 nan 0.000 0.530 237 D N 0.516 120.915 120.400 -0.002 0.000 2.344 237 D HA 0.415 5.054 4.640 -0.001 0.000 0.244 237 D C 0.734 177.023 176.300 -0.020 0.000 1.134 237 D CA -0.587 53.408 54.000 -0.009 0.000 0.930 237 D CB 1.434 42.225 40.800 -0.015 0.000 1.175 237 D HN 0.192 nan 8.370 nan 0.000 0.437 238 V N 0.882 120.772 119.914 -0.039 0.000 2.599 238 V HA 0.226 4.346 4.120 -0.001 0.000 0.300 238 V C 1.339 177.401 176.094 -0.054 0.000 1.034 238 V CA 0.630 62.885 62.300 -0.075 0.000 1.115 238 V CB 0.666 32.377 31.823 -0.187 0.000 0.934 238 V HN 0.861 nan 8.190 nan 0.000 0.485 239 A N 4.190 126.980 122.820 -0.051 0.000 2.252 239 A HA 0.763 5.083 4.320 -0.001 0.000 0.213 239 A C 0.807 178.378 177.584 -0.022 0.000 1.188 239 A CA 0.743 52.760 52.037 -0.035 0.000 0.863 239 A CB 0.222 19.201 19.000 -0.036 0.000 0.893 239 A HN 1.207 nan 8.150 nan 0.000 0.495 240 A N -0.921 121.883 122.820 -0.028 0.000 2.606 240 A HA 0.628 4.947 4.320 -0.001 0.000 0.293 240 A C -0.546 177.125 177.584 0.145 0.000 1.082 240 A CA 0.073 52.136 52.037 0.043 0.000 0.685 240 A CB 0.663 19.683 19.000 0.033 0.000 1.284 240 A HN 1.248 nan 8.150 nan 0.000 0.408 241 V N -0.733 119.335 119.914 0.257 0.000 3.103 241 V HA 0.716 4.836 4.120 -0.001 0.000 0.318 241 V C 0.125 176.553 176.094 0.557 0.000 1.114 241 V CA -1.240 61.289 62.300 0.381 0.000 1.020 241 V CB 1.268 33.215 31.823 0.208 0.000 1.085 241 V HN 0.751 nan 8.190 nan 0.000 0.446 242 I N 2.706 123.598 120.570 0.537 0.000 2.741 242 I HA 0.040 4.209 4.170 -0.001 0.000 0.288 242 I C 0.902 177.125 176.117 0.177 0.000 1.192 242 I CA 0.609 62.093 61.300 0.307 0.000 1.426 242 I CB -0.677 37.438 38.000 0.191 0.000 1.367 242 I HN 0.871 nan 8.210 nan 0.000 0.563 243 H N 9.966 129.049 119.070 0.021 0.000 2.928 243 H HA 0.044 4.600 4.556 -0.001 0.000 0.338 243 H C -1.479 173.833 175.328 -0.026 0.000 1.047 243 H CA -0.988 55.061 56.048 0.001 0.000 1.435 243 H CB 1.417 31.148 29.762 -0.051 0.000 1.428 243 H HN 0.333 nan 8.280 nan 0.000 0.590 244 P HA -0.139 nan 4.420 nan 0.000 0.219 244 P C 0.715 178.041 177.300 0.044 0.000 1.146 244 P CA 1.088 64.129 63.100 -0.099 0.000 0.808 244 P CB 0.444 32.043 31.700 -0.169 0.000 0.779 245 N N -0.773 118.096 118.700 0.281 0.000 2.459 245 N HA -0.062 4.677 4.740 -0.001 0.000 0.181 245 N C 1.502 177.023 175.510 0.018 0.000 1.046 245 N CA 0.447 53.594 53.050 0.162 0.000 0.904 245 N CB -0.713 37.873 38.487 0.166 0.000 0.964 245 N HN 0.148 nan 8.380 nan 0.000 0.444 246 L N 0.246 121.462 121.223 -0.011 0.000 2.357 246 L HA 0.224 4.563 4.340 -0.001 0.000 0.211 246 L C 0.359 177.143 176.870 -0.143 0.000 1.075 246 L CA 0.578 55.319 54.840 -0.164 0.000 0.830 246 L CB -0.632 41.246 42.059 -0.302 0.000 0.996 246 L HN -0.063 nan 8.230 nan 0.000 0.467 247 Q N 1.327 121.084 119.800 -0.072 0.000 2.304 247 Q HA -0.038 4.301 4.340 -0.001 0.000 0.315 247 Q C 0.125 176.090 176.000 -0.058 0.000 1.075 247 Q CA 1.340 57.113 55.803 -0.051 0.000 0.988 247 Q CB -0.181 28.548 28.738 -0.014 0.000 1.146 247 Q HN 0.484 nan 8.270 nan 0.000 0.383 248 D N 2.525 122.886 120.400 -0.066 0.000 3.077 248 D HA -0.183 4.456 4.640 -0.001 0.000 0.217 248 D C -0.581 175.675 176.300 -0.073 0.000 1.162 248 D CA 1.001 54.964 54.000 -0.062 0.000 0.943 248 D CB -0.550 40.228 40.800 -0.036 0.000 1.122 248 D HN 0.691 nan 8.370 nan 0.000 0.413 249 Q N 0.721 120.456 119.800 -0.108 0.000 2.268 249 Q HA 0.173 4.512 4.340 -0.001 0.000 0.289 249 Q C -0.457 175.453 176.000 -0.150 0.000 0.893 249 Q CA -0.094 55.649 55.803 -0.100 0.000 1.057 249 Q CB 0.096 28.775 28.738 -0.099 0.000 1.173 249 Q HN 0.372 nan 8.270 nan 0.000 0.449 250 D N -0.180 120.095 120.400 -0.209 0.000 2.478 250 D HA -0.083 4.556 4.640 -0.001 0.000 0.234 250 D C 0.161 176.305 176.300 -0.260 0.000 1.154 250 D CA 0.589 54.340 54.000 -0.415 0.000 0.874 250 D CB 0.228 40.639 40.800 -0.648 0.000 1.198 250 D HN 0.233 nan 8.370 nan 0.000 0.455 251 W N -1.301 119.868 121.300 -0.218 0.000 1.635 251 W HA -0.285 4.374 4.660 -0.002 0.000 0.241 251 W C 0.320 176.832 176.519 -0.012 0.000 0.979 251 W CA 0.193 57.396 57.345 -0.238 0.000 0.421 251 W CB -1.491 27.757 29.460 -0.354 0.000 1.984 251 W HN 0.214 nan 8.180 nan 0.000 1.327 252 K N 1.759 122.230 120.400 0.119 0.000 2.234 252 K HA 0.297 4.616 4.320 -0.001 0.000 0.282 252 K C -2.014 174.566 176.600 -0.033 0.000 1.039 252 K CA -1.773 54.569 56.287 0.093 0.000 0.928 252 K CB 0.498 33.012 32.500 0.024 0.000 1.039 252 K HN -0.384 nan 8.250 nan 0.000 0.470 253 P HA -0.054 nan 4.420 nan 0.000 0.265 253 P C -1.117 175.877 177.300 -0.510 0.000 1.193 253 P CA -0.211 62.581 63.100 -0.513 0.000 0.765 253 P CB 0.436 31.890 31.700 -0.410 0.000 0.823 254 L N 4.571 125.420 121.223 -0.624 0.000 2.356 254 L HA 0.397 4.737 4.340 -0.001 0.000 0.277 254 L C -0.476 176.071 176.870 -0.537 0.000 0.996 254 L CA -0.529 54.031 54.840 -0.466 0.000 0.822 254 L CB 0.965 42.821 42.059 -0.338 0.000 1.256 254 L HN 0.408 nan 8.230 nan 0.000 0.413 255 H N 4.593 123.582 119.070 -0.134 0.000 2.502 255 H HA 0.416 4.972 4.556 -0.001 0.000 0.338 255 H C -1.842 173.440 175.328 -0.076 0.000 1.155 255 H CA -1.691 54.300 56.048 -0.095 0.000 1.237 255 H CB 0.638 30.354 29.762 -0.077 0.000 1.534 255 H HN 0.414 nan 8.280 nan 0.000 0.523 256 P HA -0.198 nan 4.420 nan 0.000 0.218 256 P C 1.347 178.652 177.300 0.010 0.000 1.152 256 P CA 2.061 65.176 63.100 0.025 0.000 0.857 256 P CB 0.100 31.819 31.700 0.031 0.000 0.787 257 G N -1.919 106.888 108.800 0.012 0.000 2.985 257 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.209 257 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.209 257 G C 0.125 174.999 174.900 -0.042 0.000 1.165 257 G CA -0.065 45.027 45.100 -0.013 0.000 0.776 257 G HN 0.188 nan 8.290 nan 0.000 0.541 258 D N 1.501 121.872 120.400 -0.049 0.000 2.382 258 D HA 0.243 4.883 4.640 -0.001 0.000 0.245 258 D C -2.156 174.036 176.300 -0.179 0.000 1.120 258 D CA -1.312 52.625 54.000 -0.104 0.000 0.890 258 D CB 1.587 42.331 40.800 -0.094 0.000 1.201 258 D HN 0.086 nan 8.370 nan 0.000 0.433 259 P HA 0.069 nan 4.420 nan 0.000 0.275 259 P C 0.171 177.244 177.300 -0.378 0.000 1.227 259 P CA -0.242 62.615 63.100 -0.406 0.000 0.781 259 P CB 1.408 32.564 31.700 -0.907 0.000 0.906 260 V N 1.608 121.356 119.914 -0.277 0.000 3.137 260 V HA 0.224 4.344 4.120 -0.001 0.000 0.236 260 V C 0.181 176.009 176.094 -0.445 0.000 1.260 260 V CA 0.986 63.017 62.300 -0.448 0.000 1.244 260 V CB -0.138 31.377 31.823 -0.514 0.000 1.016 260 V HN 0.320 nan 8.190 nan 0.000 0.477 261 F N -0.992 119.029 119.950 0.119 0.000 2.598 261 F HA 0.779 5.305 4.527 -0.001 0.000 0.327 261 F C -0.402 175.520 175.800 0.203 0.000 1.057 261 F CA -1.147 56.954 58.000 0.169 0.000 0.957 261 F CB 1.893 40.984 39.000 0.152 0.000 1.278 261 F HN -0.265 nan 8.300 nan 0.000 0.484 262 V N 1.297 121.443 119.914 0.387 0.000 2.760 262 V HA 0.678 4.797 4.120 -0.001 0.000 0.309 262 V C -0.710 175.485 176.094 0.169 0.000 1.077 262 V CA -0.451 61.994 62.300 0.241 0.000 0.910 262 V CB 2.066 33.956 31.823 0.111 0.000 1.008 262 V HN 0.935 nan 8.190 nan 0.000 0.424 263 S N 5.719 121.492 115.700 0.121 0.000 2.730 263 S HA 0.512 4.982 4.470 -0.001 0.000 0.284 263 S C 0.996 175.627 174.600 0.052 0.000 1.153 263 S CA -0.643 57.604 58.200 0.078 0.000 0.995 263 S CB 1.378 64.615 63.200 0.061 0.000 1.058 263 S HN 0.718 nan 8.310 nan 0.000 0.552 264 L N 0.859 122.103 121.223 0.035 0.000 2.265 264 L HA -0.082 4.257 4.340 -0.001 0.000 0.215 264 L C 2.120 179.003 176.870 0.020 0.000 1.117 264 L CA 1.517 56.370 54.840 0.022 0.000 0.782 264 L CB -0.616 41.451 42.059 0.014 0.000 0.914 264 L HN 0.850 nan 8.230 nan 0.000 0.441 265 D N -0.834 119.581 120.400 0.025 0.000 2.355 265 D HA -0.042 4.597 4.640 -0.001 0.000 0.218 265 D C 1.445 177.762 176.300 0.029 0.000 1.004 265 D CA 0.978 54.992 54.000 0.023 0.000 0.880 265 D CB 0.443 41.257 40.800 0.023 0.000 0.911 265 D HN 0.294 nan 8.370 nan 0.000 0.528 266 G N 1.178 110.001 108.800 0.038 0.000 2.159 266 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.227 266 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.227 266 G C 0.241 175.181 174.900 0.066 0.000 0.986 266 G CA 0.145 45.272 45.100 0.045 0.000 0.651 266 G HN 0.568 nan 8.290 nan 0.000 0.523 267 K N 1.137 121.577 120.400 0.067 0.000 2.472 267 K HA 0.441 4.760 4.320 -0.001 0.000 0.280 267 K C 0.347 177.017 176.600 0.117 0.000 1.028 267 K CA 0.042 56.376 56.287 0.078 0.000 1.045 267 K CB 0.682 33.222 32.500 0.067 0.000 0.902 267 K HN 0.253 nan 8.250 nan 0.000 0.478 268 V N 6.825 126.811 119.914 0.120 0.000 2.472 268 V HA 0.389 4.508 4.120 -0.001 0.000 0.290 268 V C 0.136 176.304 176.094 0.124 0.000 1.037 268 V CA -0.705 61.687 62.300 0.153 0.000 0.908 268 V CB 1.156 33.053 31.823 0.123 0.000 0.985 268 V HN 0.683 nan 8.190 nan 0.000 0.454 269 I N 7.810 128.481 120.570 0.169 0.000 2.355 269 I HA 0.402 4.572 4.170 -0.001 0.000 0.288 269 I C -2.222 173.955 176.117 0.100 0.000 0.999 269 I CA -1.817 59.584 61.300 0.168 0.000 1.163 269 I CB 2.224 40.403 38.000 0.298 0.000 1.316 269 I HN 0.475 nan 8.210 nan 0.000 0.454 270 P HA 0.141 nan 4.420 nan 0.000 0.278 270 P C 0.610 177.914 177.300 0.007 0.000 1.266 270 P CA -0.610 62.480 63.100 -0.016 0.000 0.807 270 P CB 1.403 33.094 31.700 -0.015 0.000 1.094 271 L N 0.741 121.947 121.223 -0.028 0.000 1.990 271 L HA 0.046 4.385 4.340 -0.001 0.000 0.213 271 L C 1.121 178.017 176.870 0.043 0.000 1.072 271 L CA 2.984 57.827 54.840 0.005 0.000 0.755 271 L CB -1.451 40.592 42.059 -0.027 0.000 0.889 271 L HN 0.868 nan 8.230 nan 0.000 0.432 272 G N -2.561 106.257 108.800 0.029 0.000 2.698 272 G HA2 0.363 4.322 3.960 -0.001 0.000 0.225 272 G HA3 0.363 4.322 3.960 -0.001 0.000 0.225 272 G C 0.537 175.456 174.900 0.030 0.000 1.345 272 G CA -0.310 44.811 45.100 0.035 0.000 0.871 272 G HN 1.661 nan 8.290 nan 0.000 0.540 273 G N -1.046 107.772 108.800 0.030 0.000 2.645 273 G HA2 0.276 4.235 3.960 -0.001 0.000 0.239 273 G HA3 0.276 4.235 3.960 -0.001 0.000 0.239 273 G C 0.268 175.183 174.900 0.026 0.000 1.331 273 G CA 1.044 46.160 45.100 0.028 0.000 0.890 273 G HN 2.490 nan 8.290 nan 0.000 0.572 274 D N -1.490 118.926 120.400 0.027 0.000 2.527 274 D HA 0.388 5.028 4.640 -0.001 0.000 0.224 274 D C 0.875 177.195 176.300 0.034 0.000 1.217 274 D CA 0.731 54.748 54.000 0.029 0.000 0.819 274 D CB -0.590 40.226 40.800 0.026 0.000 1.061 274 D HN 1.279 nan 8.370 nan 0.000 0.515 275 C N -1.632 117.687 119.300 0.031 0.000 3.171 275 C HA 0.820 5.279 4.460 -0.001 0.000 0.308 275 C C 0.138 175.129 174.990 0.002 0.000 1.334 275 C CA -0.731 58.307 59.018 0.032 0.000 1.473 275 C CB 1.219 28.984 27.740 0.041 0.000 1.866 275 C HN 0.070 nan 8.230 nan 0.000 0.465 276 T N 2.160 116.705 114.554 -0.016 0.000 2.870 276 T HA 0.502 4.851 4.350 -0.001 0.000 0.300 276 T C 0.365 174.955 174.700 -0.184 0.000 0.989 276 T CA 0.107 62.105 62.100 -0.171 0.000 1.139 276 T CB 0.532 69.291 68.868 -0.182 0.000 0.920 276 T HN 1.500 nan 8.240 nan 0.000 0.537 277 V N 1.381 121.114 119.914 -0.302 0.000 3.102 277 V HA 0.733 4.853 4.120 -0.001 0.000 0.312 277 V C -1.845 173.990 176.094 -0.433 0.000 1.135 277 V CA -1.295 60.899 62.300 -0.176 0.000 1.022 277 V CB 1.736 33.561 31.823 0.003 0.000 1.056 277 V HN 0.732 nan 8.190 nan 0.000 0.436 278 Y N 2.642 122.993 120.300 0.085 0.000 2.388 278 Y HA 0.652 5.202 4.550 -0.001 0.000 0.328 278 Y C -2.469 173.423 175.900 -0.013 0.000 0.963 278 Y CA -2.518 55.628 58.100 0.077 0.000 1.240 278 Y CB 1.999 40.646 38.460 0.312 0.000 1.118 278 Y HN 0.513 nan 8.280 nan 0.000 0.484 279 P HA 0.287 nan 4.420 nan 0.000 0.284 279 P C -0.782 176.327 177.300 -0.319 0.000 1.253 279 P CA -0.242 62.801 63.100 -0.094 0.000 0.800 279 P CB 2.156 33.656 31.700 -0.332 0.000 0.961 280 V N -0.779 118.957 119.914 -0.297 0.000 3.040 280 V HA 0.580 4.699 4.120 -0.001 0.000 0.312 280 V C -0.318 175.611 176.094 -0.275 0.000 1.115 280 V CA -1.075 60.814 62.300 -0.685 0.000 0.998 280 V CB 1.072 32.224 31.823 -1.119 0.000 1.042 280 V HN 0.399 nan 8.190 nan 0.000 0.433 281 F N 0.216 119.963 119.950 -0.338 0.000 3.027 281 F HA -0.159 4.367 4.527 -0.001 0.000 0.276 281 F C 0.405 176.190 175.800 -0.025 0.000 0.967 281 F CA 0.737 58.668 58.000 -0.115 0.000 0.929 281 F CB -1.689 37.369 39.000 0.096 0.000 0.873 281 F HN 0.407 nan 8.300 nan 0.000 0.787 282 V N 1.834 121.744 119.914 -0.005 0.000 2.446 282 V HA 0.138 4.257 4.120 -0.001 0.000 0.276 282 V C 1.204 177.338 176.094 0.066 0.000 1.030 282 V CA 0.127 62.432 62.300 0.009 0.000 1.033 282 V CB 0.947 32.673 31.823 -0.161 0.000 0.993 282 V HN 0.671 nan 8.190 nan 0.000 0.477 283 N N 2.689 121.472 118.700 0.139 0.000 2.746 283 N HA -0.170 4.569 4.740 -0.001 0.000 0.250 283 N C -0.056 175.575 175.510 0.203 0.000 1.055 283 N CA 0.925 54.097 53.050 0.204 0.000 0.699 283 N CB -0.540 38.064 38.487 0.195 0.000 0.919 283 N HN 0.970 nan 8.380 nan 0.000 0.548 284 E N 0.056 120.358 120.200 0.170 0.000 2.259 284 E HA 0.616 4.965 4.350 -0.001 0.000 0.281 284 E C 1.169 177.885 176.600 0.193 0.000 1.037 284 E CA 0.257 56.689 56.400 0.053 0.000 0.854 284 E CB 0.744 30.268 29.700 -0.294 0.000 1.051 284 E HN 0.265 nan 8.360 nan 0.000 0.409 285 A N 4.907 127.839 122.820 0.186 0.000 1.908 285 A HA -0.166 4.153 4.320 -0.001 0.000 0.218 285 A C 2.069 179.817 177.584 0.273 0.000 1.181 285 A CA 2.021 54.208 52.037 0.250 0.000 0.627 285 A CB -0.963 18.105 19.000 0.113 0.000 0.818 285 A HN 0.799 nan 8.150 nan 0.000 0.445 286 A N -2.047 120.861 122.820 0.147 0.000 2.121 286 A HA 0.041 4.361 4.320 -0.001 0.000 0.218 286 A C 1.741 179.543 177.584 0.363 0.000 1.154 286 A CA 1.111 53.228 52.037 0.133 0.000 0.679 286 A CB -0.515 18.462 19.000 -0.037 0.000 0.795 286 A HN 0.574 nan 8.150 nan 0.000 0.458 287 Y N -2.395 118.020 120.300 0.191 0.000 2.482 287 Y HA 0.106 4.656 4.550 -0.001 0.000 0.270 287 Y C 1.642 177.656 175.900 0.190 0.000 1.152 287 Y CA -0.861 57.318 58.100 0.131 0.000 1.292 287 Y CB -1.045 37.443 38.460 0.047 0.000 1.070 287 Y HN 0.417 nan 8.280 nan 0.000 0.528 288 Y N 1.450 121.927 120.300 0.294 0.000 2.114 288 Y HA -0.301 4.249 4.550 -0.001 0.000 0.282 288 Y C 2.431 178.431 175.900 0.167 0.000 1.165 288 Y CA 2.159 60.403 58.100 0.239 0.000 1.148 288 Y CB -0.480 38.048 38.460 0.112 0.000 0.972 288 Y HN 0.335 nan 8.280 nan 0.000 0.504 289 E N 0.080 120.463 120.200 0.305 0.000 2.358 289 E HA -0.117 4.232 4.350 -0.001 0.000 0.195 289 E C 1.370 178.055 176.600 0.140 0.000 1.010 289 E CA 0.947 57.462 56.400 0.191 0.000 0.856 289 E CB -0.253 29.547 29.700 0.167 0.000 0.795 289 E HN 0.333 nan 8.360 nan 0.000 0.504 290 K N 0.886 121.370 120.400 0.140 0.000 2.458 290 K HA 0.091 4.410 4.320 -0.001 0.000 0.194 290 K C -0.375 176.223 176.600 -0.004 0.000 1.024 290 K CA 0.048 56.355 56.287 0.033 0.000 1.108 290 K CB 0.122 32.584 32.500 -0.065 0.000 0.846 290 K HN 0.013 nan 8.250 nan 0.000 0.518 291 K N 1.399 121.833 120.400 0.057 0.000 3.150 291 K HA -0.217 4.103 4.320 -0.001 0.000 0.267 291 K C -0.691 175.884 176.600 -0.041 0.000 1.028 291 K CA 0.647 56.955 56.287 0.033 0.000 0.753 291 K CB -1.308 31.197 32.500 0.008 0.000 1.288 291 K HN 0.305 nan 8.250 nan 0.000 0.473 292 E N -0.314 119.868 120.200 -0.029 0.000 2.373 292 E HA 0.431 4.780 4.350 -0.001 0.000 0.251 292 E C 0.624 177.158 176.600 -0.110 0.000 0.923 292 E CA 0.190 56.524 56.400 -0.110 0.000 0.798 292 E CB 1.001 30.610 29.700 -0.153 0.000 1.303 292 E HN 0.282 nan 8.360 nan 0.000 0.412 293 A N 4.669 127.248 122.820 -0.401 0.000 1.930 293 A HA 0.109 4.429 4.320 -0.001 0.000 0.217 293 A C 0.291 177.884 177.584 0.014 0.000 1.175 293 A CA 1.403 53.083 52.037 -0.594 0.000 0.627 293 A CB -0.329 18.167 19.000 -0.839 0.000 0.815 293 A HN 0.614 nan 8.150 nan 0.000 0.443 294 F N -5.374 114.497 119.950 -0.132 0.000 2.842 294 F HA 0.674 5.200 4.527 -0.001 0.000 0.319 294 F C -0.731 175.055 175.800 -0.024 0.000 1.159 294 F CA -1.322 56.648 58.000 -0.051 0.000 0.902 294 F CB 0.658 39.578 39.000 -0.134 0.000 1.311 294 F HN 0.141 nan 8.300 nan 0.000 0.453 295 A N 1.405 124.307 122.820 0.137 0.000 2.330 295 A HA 0.733 5.052 4.320 -0.001 0.000 0.327 295 A C -0.991 176.694 177.584 0.168 0.000 1.155 295 A CA -1.031 51.037 52.037 0.052 0.000 0.803 295 A CB 1.031 20.133 19.000 0.169 0.000 1.208 295 A HN 0.694 nan 8.150 nan 0.000 0.477 296 K N 1.410 121.871 120.400 0.103 0.000 2.234 296 K HA 0.498 4.818 4.320 -0.001 0.000 0.282 296 K C 0.091 176.823 176.600 0.219 0.000 1.039 296 K CA -0.104 56.292 56.287 0.182 0.000 0.928 296 K CB 1.211 33.788 32.500 0.128 0.000 1.039 296 K HN 0.835 nan 8.250 nan 0.000 0.470 297 T N -1.331 113.393 114.554 0.284 0.000 2.916 297 T HA 0.507 4.857 4.350 -0.001 0.000 0.292 297 T C -0.154 174.801 174.700 0.426 0.000 1.064 297 T CA -0.867 61.457 62.100 0.373 0.000 1.011 297 T CB 1.727 70.886 68.868 0.486 0.000 1.152 297 T HN 0.565 nan 8.240 nan 0.000 0.510 298 T N -0.785 113.978 114.554 0.348 0.000 2.887 298 T HA 0.630 4.979 4.350 -0.001 0.000 0.288 298 T C -0.618 174.138 174.700 0.093 0.000 1.021 298 T CA -1.008 61.268 62.100 0.293 0.000 1.000 298 T CB 1.714 70.689 68.868 0.178 0.000 1.034 298 T HN 0.882 nan 8.240 nan 0.000 0.467 299 K N 2.173 122.512 120.400 -0.103 0.000 2.156 299 K HA 0.729 5.049 4.320 -0.001 0.000 0.271 299 K C -0.738 175.708 176.600 -0.258 0.000 0.995 299 K CA -0.948 55.044 56.287 -0.492 0.000 0.890 299 K CB 0.527 32.517 32.500 -0.849 0.000 1.073 299 K HN 0.758 nan 8.250 nan 0.000 0.454 300 L N -0.677 120.383 121.223 -0.271 0.000 2.600 300 L HA 0.592 4.931 4.340 -0.001 0.000 0.257 300 L C -1.066 175.716 176.870 -0.147 0.000 1.048 300 L CA -1.030 53.721 54.840 -0.150 0.000 0.869 300 L CB 2.154 44.167 42.059 -0.077 0.000 1.482 300 L HN 0.371 nan 8.230 nan 0.000 0.408 301 T N 2.296 116.795 114.554 -0.092 0.000 2.795 301 T HA 0.678 5.028 4.350 -0.001 0.000 0.282 301 T C -0.339 174.332 174.700 -0.050 0.000 0.980 301 T CA -0.324 61.733 62.100 -0.072 0.000 1.012 301 T CB 1.050 69.886 68.868 -0.054 0.000 0.936 301 T HN 0.411 nan 8.240 nan 0.000 0.457 302 L N 3.869 125.067 121.223 -0.042 0.000 2.322 302 L HA 0.538 4.877 4.340 -0.001 0.000 0.281 302 L C 0.171 177.019 176.870 -0.035 0.000 1.014 302 L CA -1.079 53.740 54.840 -0.035 0.000 0.815 302 L CB 1.181 43.220 42.059 -0.033 0.000 1.247 302 L HN 0.512 nan 8.230 nan 0.000 0.421 303 N N 1.922 120.601 118.700 -0.034 0.000 2.443 303 N HA 0.656 5.396 4.740 -0.001 0.000 0.295 303 N C -0.722 174.764 175.510 -0.039 0.000 1.076 303 N CA -0.373 52.654 53.050 -0.038 0.000 0.919 303 N CB 2.571 41.041 38.487 -0.029 0.000 1.176 303 N HN 0.666 nan 8.380 nan 0.000 0.487 304 A N 1.674 124.465 122.820 -0.049 0.000 2.337 304 A HA 0.456 4.775 4.320 -0.001 0.000 0.329 304 A C 0.061 177.636 177.584 -0.016 0.000 1.146 304 A CA -0.742 51.272 52.037 -0.038 0.000 0.800 304 A CB 1.179 20.142 19.000 -0.062 0.000 1.220 304 A HN 0.553 nan 8.150 nan 0.000 0.472 305 K N 1.044 121.450 120.400 0.009 0.000 2.120 305 K HA 0.371 4.690 4.320 -0.001 0.000 0.245 305 K C 0.734 177.368 176.600 0.057 0.000 1.024 305 K CA 0.018 56.322 56.287 0.029 0.000 0.906 305 K CB 0.457 32.979 32.500 0.037 0.000 1.051 305 K HN 0.856 nan 8.250 nan 0.000 0.491 306 S N 0.793 116.536 115.700 0.071 0.000 2.566 306 S HA 0.185 4.654 4.470 -0.001 0.000 0.280 306 S C 0.261 174.956 174.600 0.159 0.000 1.343 306 S CA -0.529 57.742 58.200 0.118 0.000 1.036 306 S CB -0.245 63.011 63.200 0.093 0.000 0.866 306 S HN 0.561 nan 8.310 nan 0.000 0.526 307 I N -1.723 118.996 120.570 0.249 0.000 2.865 307 I HA 0.827 4.996 4.170 -0.001 0.000 0.302 307 I C -0.663 175.680 176.117 0.376 0.000 1.140 307 I CA -1.325 60.169 61.300 0.323 0.000 1.021 307 I CB 2.265 40.498 38.000 0.389 0.000 1.233 307 I HN 0.840 nan 8.210 nan 0.000 0.427 308 R N 2.375 123.068 120.500 0.322 0.000 2.629 308 R HA 0.446 4.786 4.340 -0.001 0.000 0.266 308 R C -1.265 174.963 176.300 -0.119 0.000 1.051 308 R CA -0.520 55.624 56.100 0.074 0.000 0.895 308 R CB 2.394 32.699 30.300 0.008 0.000 1.246 308 R HN 0.902 nan 8.270 nan 0.000 0.459 309 S N 1.046 116.352 115.700 -0.656 0.000 2.576 309 S HA 0.147 4.616 4.470 -0.001 0.000 0.276 309 S C 0.285 174.760 174.600 -0.208 0.000 1.339 309 S CA -0.118 57.729 58.200 -0.587 0.000 1.039 309 S CB 0.606 63.331 63.200 -0.793 0.000 0.902 309 S HN 0.563 nan 8.310 nan 0.000 0.516 310 T N 0.000 114.500 114.554 -0.091 0.000 3.816 310 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 310 T CA 0.000 62.070 62.100 -0.050 0.000 1.349 310 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 310 T HN 0.000 nan 8.240 nan 0.000 0.658