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 3isx_1_A DATA FIRST_RESID -3 DATA SEQUENCE HHHHXKELIR KLTEAFGPSG REEEVRSIIL EELEGHIDGH RIDGLGNLIV DATA SEQUENCE WKGSGEKKVI LDAHIDEIGV VVTNVDDKGF LTIEPVGGVS PYXLLGKRIR DATA SEQUENCE FENGTIGVVG XEGETTEERQ ENVRKLSFDK LFIDIGANSR EEAQKXCPIG DATA SEQUENCE SFGVYDSGFV EVSGKYVSKA XDDRIGCAVI VEVFKRIKPA VTLYGVFSVQ DATA SEQUENCE EEVGLVGASV AGYGVPADEA IAIDVTDSAD TPKAIKRHAX RLSGGPALKV DATA SEQUENCE KDRASISSKR ILENLIEIAE KFDIKYQXEV LTFGGTNAXG YQRTREGIPS DATA SEQUENCE ATVSIPTRYV HSPSEXIAPD DVEATVDLLI RYLGA 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 -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.382 175.328 0.090 0.000 0.993 -3 H CA 0.000 56.076 56.048 0.047 0.000 1.023 -3 H CB 0.000 29.780 29.762 0.030 0.000 1.292 -2 H N -0.746 118.427 119.070 0.172 0.000 3.233 -2 H HA 0.283 5.019 4.556 0.300 0.000 0.263 -2 H C -0.357 174.880 175.328 -0.152 0.000 1.168 -2 H CA -0.063 55.988 56.048 0.005 0.000 1.159 -2 H CB 1.212 30.944 29.762 -0.050 0.000 1.593 -2 H HN 0.406 nan 8.280 nan 0.000 0.580 -1 H N 0.011 119.024 119.070 -0.095 0.000 2.747 -1 H HA 0.544 5.280 4.556 0.300 0.000 0.330 -1 H C -0.042 175.282 175.328 -0.007 0.000 1.341 -1 H CA 0.047 56.066 56.048 -0.048 0.000 1.354 -1 H CB 1.459 31.157 29.762 -0.107 0.000 1.867 -1 H HN 0.533 nan 8.280 nan 0.000 0.675 3 E N 1.501 121.554 120.200 -0.245 0.000 2.106 3 E HA -0.143 4.386 4.350 0.299 0.000 0.192 3 E C 1.853 178.314 176.600 -0.231 0.000 0.984 3 E CA 1.050 57.296 56.400 -0.257 0.000 0.806 3 E CB -0.009 29.601 29.700 -0.150 0.000 0.750 3 E HN 0.312 nan 8.360 nan 0.000 0.458 4 L N 0.907 122.034 121.223 -0.162 0.000 2.046 4 L HA -0.105 4.415 4.340 0.299 0.000 0.208 4 L C 2.147 178.929 176.870 -0.146 0.000 1.077 4 L CA 1.378 56.143 54.840 -0.126 0.000 0.747 4 L CB -0.398 41.614 42.059 -0.079 0.000 0.896 4 L HN 0.022 nan 8.230 nan 0.000 0.432 5 I N -0.872 119.595 120.570 -0.172 0.000 2.252 5 I HA -0.251 4.098 4.170 0.299 0.000 0.245 5 I C 2.730 178.690 176.117 -0.261 0.000 1.102 5 I CA 1.219 62.440 61.300 -0.132 0.000 1.385 5 I CB -0.418 37.586 38.000 0.006 0.000 1.064 5 I HN 0.290 nan 8.210 nan 0.000 0.414 6 R N 1.573 121.690 120.500 -0.639 0.000 2.080 6 R HA -0.259 4.261 4.340 0.299 0.000 0.236 6 R C 2.339 178.486 176.300 -0.255 0.000 1.137 6 R CA 2.069 57.758 56.100 -0.685 0.000 0.943 6 R CB -0.200 29.569 30.300 -0.885 0.000 0.846 6 R HN 0.211 nan 8.270 nan 0.000 0.431 7 K N 0.324 120.596 120.400 -0.213 0.000 2.057 7 K HA -0.121 4.379 4.320 0.299 0.000 0.207 7 K C 2.216 178.771 176.600 -0.076 0.000 1.049 7 K CA 1.426 57.641 56.287 -0.120 0.000 0.931 7 K CB -0.088 32.343 32.500 -0.116 0.000 0.714 7 K HN 0.209 nan 8.250 nan 0.000 0.440 8 L N 0.467 121.644 121.223 -0.077 0.000 2.072 8 L HA -0.146 4.373 4.340 0.299 0.000 0.205 8 L C 2.668 179.530 176.870 -0.012 0.000 1.079 8 L CA 1.732 56.543 54.840 -0.049 0.000 0.752 8 L CB -0.712 41.317 42.059 -0.050 0.000 0.906 8 L HN 0.467 nan 8.230 nan 0.000 0.436 9 T N -3.412 111.149 114.554 0.011 0.000 2.821 9 T HA -0.170 4.360 4.350 0.299 0.000 0.267 9 T C 1.542 176.281 174.700 0.065 0.000 1.046 9 T CA 1.070 63.207 62.100 0.061 0.000 1.139 9 T CB -0.276 68.671 68.868 0.132 0.000 0.871 9 T HN 0.358 nan 8.240 nan 0.000 0.454 10 E N 1.548 121.778 120.200 0.050 0.000 2.358 10 E HA 0.301 4.830 4.350 0.299 0.000 0.195 10 E C 1.156 177.796 176.600 0.067 0.000 1.010 10 E CA 0.128 56.566 56.400 0.064 0.000 0.856 10 E CB -0.118 29.611 29.700 0.050 0.000 0.795 10 E HN 0.712 nan 8.360 nan 0.000 0.504 11 A N 1.250 124.096 122.820 0.044 0.000 2.466 11 A HA 0.061 4.561 4.320 0.299 0.000 0.238 11 A C -0.380 177.264 177.584 0.101 0.000 1.074 11 A CA -0.140 51.935 52.037 0.063 0.000 0.774 11 A CB -0.062 18.950 19.000 0.020 0.000 1.015 11 A HN 0.222 nan 8.150 nan 0.000 0.498 12 F N 1.955 121.904 119.950 -0.002 0.000 2.444 12 F HA 0.495 5.201 4.527 0.299 0.000 0.360 12 F C 0.963 176.754 175.800 -0.014 0.000 1.106 12 F CA 0.840 58.841 58.000 0.001 0.000 1.170 12 F CB 0.674 39.682 39.000 0.014 0.000 1.113 12 F HN 0.520 nan 8.300 nan 0.000 0.521 13 G N 7.361 115.894 108.800 -0.446 0.000 4.775 13 G HA2 0.169 4.308 3.960 0.299 0.000 0.222 13 G HA3 0.169 4.308 3.960 0.299 0.000 0.222 13 G C -3.190 171.472 174.900 -0.396 0.000 0.974 13 G CA -0.723 44.184 45.100 -0.321 0.000 0.614 13 G HN 0.413 nan 8.290 nan 0.000 0.427 14 P HA 0.178 nan 4.420 nan 0.000 0.270 14 P C 0.473 177.494 177.300 -0.465 0.000 1.223 14 P CA 0.187 62.996 63.100 -0.485 0.000 0.785 14 P CB 1.019 32.404 31.700 -0.524 0.000 0.923 15 S N 0.790 116.269 115.700 -0.369 0.000 2.596 15 S HA 0.295 4.945 4.470 0.299 0.000 0.298 15 S C 1.544 175.812 174.600 -0.552 0.000 1.255 15 S CA 1.071 59.077 58.200 -0.323 0.000 1.083 15 S CB -0.888 62.186 63.200 -0.209 0.000 0.837 15 S HN 0.936 nan 8.310 nan 0.000 0.499 16 G N 2.790 111.350 108.800 -0.400 0.000 2.218 16 G HA2 -0.202 3.938 3.960 0.299 0.000 0.216 16 G HA3 -0.202 3.938 3.960 0.299 0.000 0.216 16 G C 0.186 174.909 174.900 -0.295 0.000 0.994 16 G CA -0.062 44.810 45.100 -0.379 0.000 0.637 16 G HN 0.665 nan 8.290 nan 0.000 0.505 17 R N 0.610 120.917 120.500 -0.321 0.000 2.684 17 R HA 0.520 5.040 4.340 0.299 0.000 0.252 17 R C 0.115 176.394 176.300 -0.036 0.000 1.628 17 R CA -0.042 56.011 56.100 -0.078 0.000 1.622 17 R CB 0.132 30.485 30.300 0.089 0.000 1.418 17 R HN 0.217 nan 8.270 nan 0.000 0.697 18 E N -0.208 119.967 120.200 -0.042 0.000 2.451 18 E HA 0.085 4.615 4.350 0.299 0.000 0.194 18 E C 0.579 177.183 176.600 0.007 0.000 1.027 18 E CA -0.030 56.352 56.400 -0.031 0.000 0.914 18 E CB 0.579 30.252 29.700 -0.044 0.000 1.054 18 E HN 0.360 nan 8.360 nan 0.000 0.461 19 E N 1.243 121.465 120.200 0.037 0.000 2.086 19 E HA -0.277 4.253 4.350 0.299 0.000 0.200 19 E C 1.793 178.402 176.600 0.015 0.000 1.012 19 E CA 1.482 57.899 56.400 0.028 0.000 0.812 19 E CB -0.029 29.698 29.700 0.045 0.000 0.743 19 E HN 0.406 nan 8.360 nan 0.000 0.453 20 E N 0.136 120.365 120.200 0.049 0.000 2.110 20 E HA -0.167 4.362 4.350 0.299 0.000 0.193 20 E C 1.891 178.481 176.600 -0.015 0.000 0.988 20 E CA 1.282 57.700 56.400 0.030 0.000 0.804 20 E CB 0.168 29.918 29.700 0.083 0.000 0.745 20 E HN 0.127 nan 8.360 nan 0.000 0.458 21 V N 1.091 120.993 119.914 -0.021 0.000 2.358 21 V HA -0.220 4.080 4.120 0.299 0.000 0.246 21 V C 2.421 178.440 176.094 -0.125 0.000 1.047 21 V CA 1.928 64.188 62.300 -0.066 0.000 1.035 21 V CB -0.583 31.207 31.823 -0.056 0.000 0.658 21 V HN 0.236 nan 8.190 nan 0.000 0.452 22 R N 0.152 120.587 120.500 -0.107 0.000 2.081 22 R HA -0.126 4.393 4.340 0.299 0.000 0.235 22 R C 2.630 178.821 176.300 -0.182 0.000 1.131 22 R CA 1.697 57.704 56.100 -0.155 0.000 0.960 22 R CB -0.535 29.710 30.300 -0.092 0.000 0.856 22 R HN 0.447 nan 8.270 nan 0.000 0.436 23 S N 1.000 116.626 115.700 -0.124 0.000 2.368 23 S HA -0.092 4.558 4.470 0.299 0.000 0.225 23 S C 1.983 176.497 174.600 -0.142 0.000 1.030 23 S CA 1.068 59.195 58.200 -0.122 0.000 0.999 23 S CB -0.147 63.009 63.200 -0.073 0.000 0.844 23 S HN 0.209 nan 8.310 nan 0.000 0.459 24 I N 1.128 121.618 120.570 -0.133 0.000 2.226 24 I HA -0.193 4.157 4.170 0.299 0.000 0.245 24 I C 2.005 178.003 176.117 -0.199 0.000 1.100 24 I CA 1.155 62.372 61.300 -0.138 0.000 1.374 24 I CB -0.369 37.563 38.000 -0.113 0.000 1.057 24 I HN 0.253 nan 8.210 nan 0.000 0.413 25 I N 0.424 120.823 120.570 -0.285 0.000 2.163 25 I HA -0.323 4.027 4.170 0.299 0.000 0.243 25 I C 2.443 178.336 176.117 -0.374 0.000 1.085 25 I CA 1.564 62.608 61.300 -0.428 0.000 1.347 25 I CB -0.303 37.251 38.000 -0.742 0.000 1.044 25 I HN 0.193 nan 8.210 nan 0.000 0.408 26 L N 0.212 121.227 121.223 -0.347 0.000 2.083 26 L HA -0.236 4.284 4.340 0.299 0.000 0.209 26 L C 2.610 179.347 176.870 -0.221 0.000 1.083 26 L CA 1.439 56.083 54.840 -0.326 0.000 0.752 26 L CB -0.598 41.234 42.059 -0.379 0.000 0.899 26 L HN 0.336 nan 8.230 nan 0.000 0.433 27 E N 0.137 120.233 120.200 -0.173 0.000 2.051 27 E HA -0.233 4.297 4.350 0.299 0.000 0.192 27 E C 2.011 178.558 176.600 -0.089 0.000 0.991 27 E CA 1.087 57.417 56.400 -0.117 0.000 0.799 27 E CB 0.160 29.802 29.700 -0.096 0.000 0.748 27 E HN 0.376 nan 8.360 nan 0.000 0.449 28 E N 0.280 120.419 120.200 -0.102 0.000 2.153 28 E HA -0.143 4.387 4.350 0.299 0.000 0.194 28 E C 2.041 178.648 176.600 0.012 0.000 0.988 28 E CA 0.737 57.103 56.400 -0.057 0.000 0.811 28 E CB -0.002 29.641 29.700 -0.095 0.000 0.746 28 E HN 0.410 nan 8.360 nan 0.000 0.466 29 L N 0.922 122.115 121.223 -0.051 0.000 2.592 29 L HA 0.033 4.553 4.340 0.299 0.000 0.227 29 L C 0.964 177.848 176.870 0.023 0.000 1.127 29 L CA -0.148 54.704 54.840 0.020 0.000 0.884 29 L CB 0.263 42.237 42.059 -0.142 0.000 1.065 29 L HN -0.140 nan 8.230 nan 0.000 0.457 30 E N 0.444 120.619 120.200 -0.043 0.000 2.480 30 E HA 0.231 4.761 4.350 0.299 0.000 0.258 30 E C 1.204 177.705 176.600 -0.165 0.000 0.984 30 E CA 0.643 56.987 56.400 -0.092 0.000 0.930 30 E CB 0.529 30.177 29.700 -0.088 0.000 0.936 30 E HN 0.600 nan 8.360 nan 0.000 0.466 31 G N 4.218 112.909 108.800 -0.182 0.000 2.176 31 G HA2 -0.285 3.855 3.960 0.299 0.000 0.253 31 G HA3 -0.285 3.855 3.960 0.299 0.000 0.253 31 G C 0.668 175.359 174.900 -0.347 0.000 0.979 31 G CA 0.506 45.442 45.100 -0.274 0.000 0.641 31 G HN 0.724 nan 8.290 nan 0.000 0.530 32 H N -0.321 118.751 119.070 0.003 0.000 2.827 32 H HA 0.342 5.077 4.556 0.300 0.000 0.269 32 H C 1.394 176.778 175.328 0.093 0.000 1.031 32 H CA 0.859 56.941 56.048 0.056 0.000 1.202 32 H CB 0.692 30.503 29.762 0.082 0.000 1.511 32 H HN 0.716 nan 8.280 nan 0.000 0.517 33 I N -1.979 118.647 120.570 0.092 0.000 2.740 33 I HA 0.362 4.712 4.170 0.299 0.000 0.303 33 I C 0.076 176.162 176.117 -0.052 0.000 1.044 33 I CA -0.798 60.510 61.300 0.013 0.000 1.064 33 I CB 2.537 40.445 38.000 -0.153 0.000 1.249 33 I HN -0.334 nan 8.210 nan 0.000 0.433 34 D N 3.153 123.507 120.400 -0.077 0.000 2.354 34 D HA 0.298 5.117 4.640 0.299 0.000 0.209 34 D C 0.658 176.860 176.300 -0.163 0.000 1.015 34 D CA 0.668 54.648 54.000 -0.034 0.000 0.867 34 D CB 1.059 41.946 40.800 0.144 0.000 0.933 34 D HN 0.888 nan 8.370 nan 0.000 0.520 35 G N -0.252 108.177 108.800 -0.619 0.000 2.356 35 G HA2 0.404 4.543 3.960 0.299 0.000 0.294 35 G HA3 0.404 4.543 3.960 0.299 0.000 0.294 35 G C -1.580 172.497 174.900 -1.373 0.000 1.423 35 G CA -0.855 43.779 45.100 -0.778 0.000 0.806 35 G HN 0.160 nan 8.290 nan 0.000 0.527 36 H N -1.428 117.013 119.070 -1.048 0.000 2.981 36 H HA 0.837 5.573 4.556 0.300 0.000 0.327 36 H C -0.937 174.295 175.328 -0.160 0.000 1.342 36 H CA -0.839 54.739 56.048 -0.783 0.000 1.123 36 H CB 1.778 31.295 29.762 -0.408 0.000 1.851 36 H HN 1.089 nan 8.280 nan 0.000 0.531 37 R N 1.131 121.696 120.500 0.109 0.000 2.710 37 R HA 0.675 5.195 4.340 0.299 0.000 0.270 37 R C -1.669 174.756 176.300 0.209 0.000 1.021 37 R CA -0.978 55.213 56.100 0.152 0.000 0.889 37 R CB 1.597 32.051 30.300 0.257 0.000 1.243 37 R HN 0.451 nan 8.270 nan 0.000 0.464 38 I N 2.243 122.907 120.570 0.157 0.000 2.389 38 I HA 0.229 4.579 4.170 0.299 0.000 0.288 38 I C -0.469 175.716 176.117 0.113 0.000 0.999 38 I CA -0.964 60.416 61.300 0.134 0.000 1.129 38 I CB 1.827 39.895 38.000 0.112 0.000 1.288 38 I HN 0.752 nan 8.210 nan 0.000 0.444 39 D N 4.593 125.064 120.400 0.118 0.000 2.411 39 D HA 0.117 4.937 4.640 0.299 0.000 0.251 39 D C 1.332 177.683 176.300 0.084 0.000 1.201 39 D CA -0.520 53.545 54.000 0.107 0.000 0.996 39 D CB 0.919 41.798 40.800 0.132 0.000 1.101 39 D HN 0.579 nan 8.370 nan 0.000 0.504 40 G N -0.860 107.982 108.800 0.070 0.000 2.559 40 G HA2 -0.097 4.043 3.960 0.299 0.000 0.216 40 G HA3 -0.097 4.043 3.960 0.299 0.000 0.216 40 G C 1.371 176.304 174.900 0.054 0.000 1.126 40 G CA 0.191 45.324 45.100 0.055 0.000 0.778 40 G HN 0.444 nan 8.290 nan 0.000 0.543 41 L N -0.330 120.933 121.223 0.067 0.000 2.567 41 L HA 0.283 4.802 4.340 0.299 0.000 0.225 41 L C 1.960 178.869 176.870 0.066 0.000 1.119 41 L CA 0.482 55.360 54.840 0.064 0.000 0.871 41 L CB 0.247 42.350 42.059 0.074 0.000 1.036 41 L HN 0.331 nan 8.230 nan 0.000 0.459 42 G N -0.115 108.728 108.800 0.072 0.000 2.157 42 G HA2 -0.234 3.906 3.960 0.299 0.000 0.239 42 G HA3 -0.234 3.906 3.960 0.299 0.000 0.239 42 G C 0.012 174.957 174.900 0.075 0.000 0.982 42 G CA -0.430 44.708 45.100 0.064 0.000 0.650 42 G HN 0.335 nan 8.290 nan 0.000 0.527 43 N N 0.350 119.111 118.700 0.100 0.000 2.475 43 N HA 0.374 5.294 4.740 0.299 0.000 0.267 43 N C -0.074 175.485 175.510 0.082 0.000 1.169 43 N CA -0.053 53.048 53.050 0.084 0.000 0.947 43 N CB 1.828 40.390 38.487 0.125 0.000 1.061 43 N HN 0.391 nan 8.380 nan 0.000 0.466 44 L N 3.796 125.070 121.223 0.084 0.000 2.275 44 L HA 0.513 5.033 4.340 0.299 0.000 0.288 44 L C -0.928 176.033 176.870 0.151 0.000 1.046 44 L CA -0.275 54.640 54.840 0.125 0.000 0.805 44 L CB 0.467 42.587 42.059 0.102 0.000 1.193 44 L HN 0.364 nan 8.230 nan 0.000 0.426 45 I N 6.305 126.987 120.570 0.187 0.000 2.436 45 I HA 0.570 4.919 4.170 0.299 0.000 0.289 45 I C -0.333 175.945 176.117 0.268 0.000 1.010 45 I CA -0.585 60.866 61.300 0.252 0.000 1.098 45 I CB 1.932 40.140 38.000 0.346 0.000 1.266 45 I HN 0.519 nan 8.210 nan 0.000 0.434 46 V N 2.950 122.982 119.914 0.196 0.000 3.046 46 V HA 0.883 5.183 4.120 0.299 0.000 0.316 46 V C -1.616 174.586 176.094 0.179 0.000 1.104 46 V CA -0.650 61.592 62.300 -0.097 0.000 1.006 46 V CB 1.893 33.561 31.823 -0.259 0.000 1.058 46 V HN 0.917 nan 8.190 nan 0.000 0.440 47 W N 0.884 122.234 121.300 0.084 0.000 3.118 47 W HA 0.892 5.732 4.660 0.299 0.000 0.328 47 W C -1.081 175.526 176.519 0.146 0.000 1.239 47 W CA -0.924 56.442 57.345 0.035 0.000 1.176 47 W CB 1.552 30.869 29.460 -0.238 0.000 1.433 47 W HN 0.904 nan 8.180 nan 0.000 0.562 48 K N 1.857 122.463 120.400 0.344 0.000 2.546 48 K HA 0.605 5.105 4.320 0.299 0.000 0.264 48 K C -0.093 176.545 176.600 0.063 0.000 0.937 48 K CA -0.156 56.257 56.287 0.210 0.000 0.833 48 K CB 1.803 34.447 32.500 0.240 0.000 1.378 48 K HN 1.650 nan 8.250 nan 0.000 0.432 49 G N 0.785 109.617 108.800 0.053 0.000 2.661 49 G HA2 -0.123 4.017 3.960 0.299 0.000 0.685 49 G HA3 -0.123 4.017 3.960 0.299 0.000 0.685 49 G C -0.335 174.570 174.900 0.008 0.000 1.298 49 G CA -0.157 44.945 45.100 0.003 0.000 0.855 49 G HN 0.487 nan 8.290 nan 0.000 0.560 50 S N -0.205 115.493 115.700 -0.002 0.000 2.993 50 S HA 0.478 5.128 4.470 0.299 0.000 0.257 50 S C 1.043 175.642 174.600 -0.003 0.000 0.997 50 S CA 0.595 58.797 58.200 0.003 0.000 1.191 50 S CB 0.703 63.910 63.200 0.013 0.000 1.143 50 S HN 1.646 nan 8.310 nan 0.000 0.655 51 G N 1.910 110.703 108.800 -0.012 0.000 2.636 51 G HA2 0.244 4.383 3.960 0.299 0.000 0.246 51 G HA3 0.244 4.383 3.960 0.299 0.000 0.246 51 G C 0.853 175.752 174.900 -0.001 0.000 1.216 51 G CA 0.215 45.308 45.100 -0.012 0.000 0.854 51 G HN 0.326 nan 8.290 nan 0.000 0.572 52 E N 0.041 120.239 120.200 -0.004 0.000 2.077 52 E HA -0.116 4.414 4.350 0.299 0.000 0.193 52 E C 1.223 177.831 176.600 0.013 0.000 0.989 52 E CA 1.276 57.678 56.400 0.003 0.000 0.800 52 E CB -0.451 29.247 29.700 -0.003 0.000 0.746 52 E HN 0.607 nan 8.360 nan 0.000 0.452 53 K N 1.063 121.467 120.400 0.006 0.000 2.249 53 K HA 0.178 4.677 4.320 0.299 0.000 0.280 53 K C -0.563 176.068 176.600 0.053 0.000 1.033 53 K CA -0.289 56.008 56.287 0.017 0.000 0.946 53 K CB 0.611 33.105 32.500 -0.008 0.000 1.005 53 K HN 0.077 nan 8.250 nan 0.000 0.469 54 K N 3.084 123.539 120.400 0.093 0.000 2.265 54 K HA 0.338 4.837 4.320 0.299 0.000 0.267 54 K C -1.249 175.461 176.600 0.183 0.000 0.994 54 K CA -0.837 55.568 56.287 0.197 0.000 0.860 54 K CB 1.936 34.576 32.500 0.233 0.000 1.099 54 K HN 0.240 nan 8.250 nan 0.000 0.448 55 V N 5.085 125.144 119.914 0.242 0.000 2.531 55 V HA 0.392 4.692 4.120 0.299 0.000 0.301 55 V C -0.245 176.012 176.094 0.271 0.000 1.034 55 V CA -0.867 61.550 62.300 0.195 0.000 0.865 55 V CB 1.670 33.574 31.823 0.136 0.000 0.995 55 V HN 0.670 nan 8.190 nan 0.000 0.424 56 I N 5.370 126.065 120.570 0.209 0.000 2.396 56 I HA 0.415 4.765 4.170 0.299 0.000 0.292 56 I C -0.530 175.664 176.117 0.129 0.000 0.999 56 I CA -0.304 61.117 61.300 0.200 0.000 1.310 56 I CB 1.304 39.391 38.000 0.145 0.000 1.404 56 I HN 0.355 nan 8.210 nan 0.000 0.496 57 L N 5.659 126.944 121.223 0.104 0.000 2.313 57 L HA 0.477 4.996 4.340 0.299 0.000 0.283 57 L C -0.912 175.907 176.870 -0.086 0.000 1.013 57 L CA -0.530 54.325 54.840 0.026 0.000 0.816 57 L CB 1.577 43.661 42.059 0.041 0.000 1.236 57 L HN 0.496 nan 8.230 nan 0.000 0.419 58 D N 2.962 123.311 120.400 -0.084 0.000 2.549 58 D HA 0.664 5.483 4.640 0.299 0.000 0.251 58 D C -1.167 175.073 176.300 -0.101 0.000 1.153 58 D CA -0.129 53.792 54.000 -0.132 0.000 0.861 58 D CB 2.044 42.850 40.800 0.010 0.000 1.207 58 D HN 0.591 nan 8.370 nan 0.000 0.543 59 A N 3.623 126.341 122.820 -0.170 0.000 2.386 59 A HA 0.583 5.083 4.320 0.299 0.000 0.311 59 A C -0.446 177.136 177.584 -0.004 0.000 1.068 59 A CA -0.871 51.116 52.037 -0.082 0.000 0.743 59 A CB 1.034 19.987 19.000 -0.078 0.000 1.258 59 A HN 0.711 nan 8.150 nan 0.000 0.429 60 H N 1.211 120.300 119.070 0.031 0.000 2.511 60 H HA 0.456 5.191 4.556 0.298 0.000 0.346 60 H C 0.096 175.462 175.328 0.063 0.000 1.128 60 H CA -0.453 55.623 56.048 0.046 0.000 1.342 60 H CB 1.512 31.300 29.762 0.044 0.000 1.470 60 H HN 0.564 nan 8.280 nan 0.000 0.546 61 I N 1.014 121.697 120.570 0.189 0.000 3.228 61 I HA -0.098 4.252 4.170 0.299 0.000 0.279 61 I C 0.119 176.286 176.117 0.082 0.000 1.221 61 I CA -0.063 61.300 61.300 0.106 0.000 1.458 61 I CB 0.054 38.108 38.000 0.091 0.000 1.105 61 I HN 0.680 nan 8.210 nan 0.000 0.445 62 D N 1.760 122.246 120.400 0.144 0.000 2.283 62 D HA 0.099 4.918 4.640 0.299 0.000 0.248 62 D C -0.404 175.953 176.300 0.096 0.000 1.072 62 D CA -0.276 53.751 54.000 0.044 0.000 0.929 62 D CB 1.129 41.914 40.800 -0.024 0.000 1.182 62 D HN 0.412 nan 8.370 nan 0.000 0.433 63 E N 0.199 120.383 120.200 -0.027 0.000 2.320 63 E HA 0.486 5.016 4.350 0.299 0.000 0.264 63 E C 0.298 176.848 176.600 -0.083 0.000 0.923 63 E CA -1.138 55.254 56.400 -0.013 0.000 0.796 63 E CB 1.748 31.422 29.700 -0.044 0.000 1.262 63 E HN 0.591 nan 8.360 nan 0.000 0.428 64 I N -1.321 119.215 120.570 -0.056 0.000 3.004 64 I HA 0.671 5.020 4.170 0.299 0.000 0.287 64 I C 0.361 176.350 176.117 -0.213 0.000 1.144 64 I CA 0.074 61.297 61.300 -0.128 0.000 1.353 64 I CB 0.652 38.582 38.000 -0.117 0.000 1.417 64 I HN 0.785 nan 8.210 nan 0.000 0.602 65 G N 3.186 111.861 108.800 -0.208 0.000 2.450 65 G HA2 0.498 4.638 3.960 0.299 0.000 0.273 65 G HA3 0.498 4.638 3.960 0.299 0.000 0.273 65 G C -1.050 173.787 174.900 -0.104 0.000 1.221 65 G CA -0.034 44.935 45.100 -0.219 0.000 0.900 65 G HN 1.295 nan 8.290 nan 0.000 0.483 66 V N -2.718 117.183 119.914 -0.021 0.000 3.078 66 V HA 0.915 5.215 4.120 0.299 0.000 0.311 66 V C -1.034 175.143 176.094 0.138 0.000 1.138 66 V CA -0.978 61.352 62.300 0.049 0.000 1.007 66 V CB 1.396 33.265 31.823 0.076 0.000 1.045 66 V HN 1.550 nan 8.190 nan 0.000 0.432 67 V N 2.964 122.922 119.914 0.072 0.000 2.656 67 V HA 0.661 4.961 4.120 0.299 0.000 0.307 67 V C -0.399 175.690 176.094 -0.008 0.000 1.051 67 V CA -0.465 61.807 62.300 -0.046 0.000 0.893 67 V CB 2.242 33.960 31.823 -0.175 0.000 0.999 67 V HN 0.975 nan 8.190 nan 0.000 0.426 68 V N 6.195 126.100 119.914 -0.014 0.000 2.470 68 V HA 0.266 4.566 4.120 0.299 0.000 0.276 68 V C 1.356 177.430 176.094 -0.033 0.000 1.040 68 V CA 0.845 63.157 62.300 0.019 0.000 1.008 68 V CB 0.954 32.779 31.823 0.003 0.000 0.990 68 V HN 1.097 nan 8.190 nan 0.000 0.477 69 T N 0.651 115.207 114.554 0.003 0.000 2.985 69 T HA 0.250 4.780 4.350 0.299 0.000 0.254 69 T C 0.393 175.096 174.700 0.006 0.000 1.021 69 T CA -0.037 62.058 62.100 -0.008 0.000 0.957 69 T CB -0.016 68.853 68.868 0.001 0.000 1.047 69 T HN 0.560 nan 8.240 nan 0.000 0.511 70 N N -0.393 118.320 118.700 0.022 0.000 2.598 70 N HA 0.512 5.432 4.740 0.299 0.000 0.263 70 N C -2.273 173.256 175.510 0.031 0.000 1.254 70 N CA -0.603 52.462 53.050 0.024 0.000 0.863 70 N CB 2.251 40.759 38.487 0.036 0.000 1.586 70 N HN 0.003 nan 8.380 nan 0.000 0.491 71 V N 1.926 121.851 119.914 0.019 0.000 2.531 71 V HA 0.406 4.706 4.120 0.299 0.000 0.301 71 V C -0.653 175.456 176.094 0.026 0.000 1.034 71 V CA -0.757 61.554 62.300 0.018 0.000 0.865 71 V CB 1.433 33.246 31.823 -0.017 0.000 0.995 71 V HN 0.868 nan 8.190 nan 0.000 0.424 72 D N 2.052 122.484 120.400 0.053 0.000 2.466 72 D HA 0.193 5.013 4.640 0.299 0.000 0.262 72 D C 0.555 176.876 176.300 0.035 0.000 1.177 72 D CA -0.586 53.446 54.000 0.054 0.000 1.035 72 D CB 0.888 41.737 40.800 0.081 0.000 1.105 72 D HN 0.325 nan 8.370 nan 0.000 0.551 73 D N -0.931 119.488 120.400 0.032 0.000 2.263 73 D HA -0.080 4.739 4.640 0.299 0.000 0.208 73 D C 0.936 177.241 176.300 0.008 0.000 0.971 73 D CA 0.867 54.875 54.000 0.013 0.000 0.867 73 D CB 0.157 40.965 40.800 0.012 0.000 0.929 73 D HN 0.281 nan 8.370 nan 0.000 0.492 74 K N -0.596 119.831 120.400 0.045 0.000 2.372 74 K HA 0.249 4.748 4.320 0.299 0.000 0.200 74 K C 1.121 177.599 176.600 -0.203 0.000 1.022 74 K CA 0.233 56.520 56.287 0.000 0.000 1.125 74 K CB 1.082 33.687 32.500 0.174 0.000 0.855 74 K HN 0.132 nan 8.250 nan 0.000 0.524 75 G N 1.245 109.956 108.800 -0.148 0.000 2.175 75 G HA2 -0.253 3.887 3.960 0.299 0.000 0.244 75 G HA3 -0.253 3.887 3.960 0.299 0.000 0.244 75 G C -0.062 174.681 174.900 -0.262 0.000 0.982 75 G CA -0.366 44.594 45.100 -0.235 0.000 0.641 75 G HN 0.205 nan 8.290 nan 0.000 0.527 76 F N 0.812 120.745 119.950 -0.028 0.000 2.399 76 F HA 0.651 5.358 4.527 0.300 0.000 0.342 76 F C 1.135 176.958 175.800 0.038 0.000 1.106 76 F CA -0.662 57.343 58.000 0.008 0.000 1.196 76 F CB 0.882 39.827 39.000 -0.092 0.000 1.163 76 F HN -0.056 nan 8.300 nan 0.000 0.547 77 L N 2.554 123.948 121.223 0.285 0.000 2.307 77 L HA 0.459 4.978 4.340 0.299 0.000 0.282 77 L C 0.013 177.026 176.870 0.239 0.000 1.051 77 L CA -0.591 54.365 54.840 0.194 0.000 0.804 77 L CB 1.328 43.477 42.059 0.150 0.000 1.197 77 L HN 0.584 nan 8.230 nan 0.000 0.431 78 T N 4.078 118.734 114.554 0.169 0.000 2.907 78 T HA 0.676 5.205 4.350 0.299 0.000 0.284 78 T C -0.120 174.671 174.700 0.152 0.000 1.004 78 T CA -0.304 61.896 62.100 0.166 0.000 1.063 78 T CB 1.357 70.296 68.868 0.118 0.000 0.992 78 T HN 0.492 nan 8.240 nan 0.000 0.483 79 I N -0.851 119.829 120.570 0.184 0.000 2.934 79 I HA 0.772 5.121 4.170 0.299 0.000 0.306 79 I C -0.723 175.480 176.117 0.142 0.000 1.110 79 I CA -1.133 60.273 61.300 0.176 0.000 1.019 79 I CB 2.466 40.611 38.000 0.242 0.000 1.227 79 I HN 0.435 nan 8.210 nan 0.000 0.434 80 E N 3.093 123.282 120.200 -0.018 0.000 2.299 80 E HA 0.517 5.046 4.350 0.299 0.000 0.265 80 E C -2.685 173.655 176.600 -0.434 0.000 0.911 80 E CA -2.086 54.146 56.400 -0.280 0.000 0.789 80 E CB 2.477 32.066 29.700 -0.185 0.000 1.246 80 E HN 0.465 nan 8.360 nan 0.000 0.427 81 P HA 0.090 nan 4.420 nan 0.000 0.279 81 P C -0.713 176.437 177.300 -0.250 0.000 1.239 81 P CA -0.244 62.500 63.100 -0.593 0.000 0.789 81 P CB 0.841 32.090 31.700 -0.753 0.000 0.933 82 V N 2.982 122.816 119.914 -0.134 0.000 2.357 82 V HA 0.610 4.909 4.120 0.299 0.000 0.284 82 V C 0.920 176.943 176.094 -0.119 0.000 1.018 82 V CA 0.607 62.862 62.300 -0.076 0.000 0.841 82 V CB 0.248 32.074 31.823 0.004 0.000 0.991 82 V HN 1.118 nan 8.190 nan 0.000 0.437 83 G N 4.621 113.348 108.800 -0.122 0.000 2.693 83 G HA2 -0.035 4.104 3.960 0.299 0.000 0.226 83 G HA3 -0.035 4.104 3.960 0.299 0.000 0.226 83 G C 0.879 175.674 174.900 -0.175 0.000 1.354 83 G CA 0.023 45.034 45.100 -0.148 0.000 0.873 83 G HN 1.342 nan 8.290 nan 0.000 0.562 84 G N -0.779 107.856 108.800 -0.274 0.000 2.498 84 G HA2 0.309 4.449 3.960 0.299 0.000 0.219 84 G HA3 0.309 4.449 3.960 0.299 0.000 0.219 84 G C 1.258 176.069 174.900 -0.148 0.000 1.119 84 G CA 1.575 46.513 45.100 -0.271 0.000 0.766 84 G HN 1.766 nan 8.290 nan 0.000 0.552 85 V N 0.997 120.839 119.914 -0.120 0.000 2.790 85 V HA 0.181 4.481 4.120 0.299 0.000 0.304 85 V C 0.808 177.027 176.094 0.209 0.000 1.142 85 V CA 0.532 62.867 62.300 0.059 0.000 1.282 85 V CB 1.143 33.003 31.823 0.062 0.000 0.877 85 V HN 0.279 nan 8.190 nan 0.000 0.504 86 S N 7.776 123.616 115.700 0.234 0.000 2.525 86 S HA 0.497 5.147 4.470 0.299 0.000 0.278 86 S C -1.170 173.507 174.600 0.129 0.000 1.234 86 S CA -1.035 57.310 58.200 0.241 0.000 1.058 86 S CB 1.567 64.920 63.200 0.255 0.000 0.983 86 S HN 0.773 nan 8.310 nan 0.000 0.495 87 P HA -0.064 nan 4.420 nan 0.000 0.220 87 P C 0.141 177.219 177.300 -0.370 0.000 1.148 87 P CA 0.924 63.678 63.100 -0.578 0.000 0.803 87 P CB -0.143 31.036 31.700 -0.867 0.000 0.782 91 L N 2.609 123.786 121.223 -0.076 0.000 2.540 91 L HA 0.387 4.907 4.340 0.299 0.000 0.276 91 L C 1.318 178.157 176.870 -0.052 0.000 1.212 91 L CA 1.717 56.498 54.840 -0.099 0.000 0.893 91 L CB 0.398 42.395 42.059 -0.104 0.000 1.138 91 L HN 0.341 nan 8.230 nan 0.000 0.491 92 G N 2.976 111.739 108.800 -0.061 0.000 2.323 92 G HA2 -0.243 3.897 3.960 0.299 0.000 0.292 92 G HA3 -0.243 3.897 3.960 0.299 0.000 0.292 92 G C 0.206 175.101 174.900 -0.009 0.000 1.040 92 G CA 0.279 45.361 45.100 -0.030 0.000 0.942 92 G HN 0.530 nan 8.290 nan 0.000 0.506 93 K N -0.533 119.872 120.400 0.008 0.000 2.267 93 K HA 0.555 5.054 4.320 0.299 0.000 0.246 93 K C 0.588 177.223 176.600 0.058 0.000 0.954 93 K CA -0.910 55.403 56.287 0.044 0.000 0.824 93 K CB 1.523 34.090 32.500 0.113 0.000 1.167 93 K HN 0.350 nan 8.250 nan 0.000 0.431 94 R N 1.203 121.745 120.500 0.070 0.000 2.428 94 R HA 0.496 5.015 4.340 0.299 0.000 0.294 94 R C -0.039 176.312 176.300 0.085 0.000 1.000 94 R CA -0.756 55.390 56.100 0.077 0.000 0.960 94 R CB 0.828 31.169 30.300 0.069 0.000 1.076 94 R HN 0.344 nan 8.270 nan 0.000 0.475 95 I N 2.543 123.137 120.570 0.039 0.000 2.433 95 I HA 0.319 4.668 4.170 0.299 0.000 0.292 95 I C -0.070 175.964 176.117 -0.138 0.000 1.001 95 I CA -0.954 60.290 61.300 -0.094 0.000 1.119 95 I CB 1.707 39.563 38.000 -0.239 0.000 1.289 95 I HN 0.459 nan 8.210 nan 0.000 0.438 96 R N 5.265 125.696 120.500 -0.114 0.000 2.294 96 R HA 0.563 5.083 4.340 0.299 0.000 0.319 96 R C -1.360 174.902 176.300 -0.063 0.000 0.984 96 R CA -0.132 55.966 56.100 -0.004 0.000 0.861 96 R CB 0.644 31.010 30.300 0.110 0.000 1.104 96 R HN 0.240 nan 8.270 nan 0.000 0.451 97 F N 1.526 121.558 119.950 0.137 0.000 2.411 97 F HA 0.322 5.030 4.527 0.301 0.000 0.324 97 F C 2.107 177.757 175.800 -0.249 0.000 1.086 97 F CA 0.526 58.587 58.000 0.101 0.000 1.028 97 F CB 0.818 39.852 39.000 0.056 0.000 1.284 97 F HN 0.748 nan 8.300 nan 0.000 0.501 98 E N 0.670 120.724 120.200 -0.244 0.000 2.085 98 E HA -0.251 4.279 4.350 0.299 0.000 0.194 98 E C 1.277 177.609 176.600 -0.448 0.000 0.994 98 E CA 1.803 57.650 56.400 -0.922 0.000 0.801 98 E CB -1.186 28.300 29.700 -0.356 0.000 0.743 98 E HN 0.639 nan 8.360 nan 0.000 0.453 99 N N -0.721 117.884 118.700 -0.159 0.000 2.449 99 N HA 0.254 5.173 4.740 0.299 0.000 0.191 99 N C 1.436 176.910 175.510 -0.060 0.000 1.161 99 N CA 1.096 54.090 53.050 -0.094 0.000 0.863 99 N CB 0.459 38.915 38.487 -0.050 0.000 0.980 99 N HN 0.830 nan 8.380 nan 0.000 0.458 100 G N -1.292 107.475 108.800 -0.055 0.000 2.195 100 G HA2 -0.281 3.859 3.960 0.299 0.000 0.246 100 G HA3 -0.281 3.859 3.960 0.299 0.000 0.246 100 G C 0.133 175.074 174.900 0.069 0.000 0.984 100 G CA 0.301 45.399 45.100 -0.002 0.000 0.633 100 G HN 0.468 nan 8.290 nan 0.000 0.525 101 T N 2.485 117.103 114.554 0.106 0.000 2.934 101 T HA 0.414 4.943 4.350 0.299 0.000 0.306 101 T C 0.641 175.514 174.700 0.288 0.000 1.042 101 T CA 0.422 62.609 62.100 0.146 0.000 1.145 101 T CB 1.014 69.926 68.868 0.072 0.000 0.982 101 T HN 0.245 nan 8.240 nan 0.000 0.544 102 I N 2.605 123.303 120.570 0.214 0.000 2.412 102 I HA 0.559 4.909 4.170 0.299 0.000 0.296 102 I C 0.837 177.108 176.117 0.257 0.000 0.987 102 I CA -0.333 61.098 61.300 0.218 0.000 1.180 102 I CB 1.394 39.470 38.000 0.127 0.000 1.340 102 I HN 0.740 nan 8.210 nan 0.000 0.455 103 G N 4.768 113.755 108.800 0.312 0.000 2.533 103 G HA2 0.633 4.773 3.960 0.299 0.000 0.304 103 G HA3 0.633 4.773 3.960 0.299 0.000 0.304 103 G C -1.473 173.542 174.900 0.191 0.000 1.263 103 G CA -0.383 44.893 45.100 0.293 0.000 0.964 103 G HN 0.287 nan 8.290 nan 0.000 0.479 104 V N 0.814 120.830 119.914 0.169 0.000 2.417 104 V HA 0.363 4.662 4.120 0.299 0.000 0.291 104 V C 0.113 176.251 176.094 0.073 0.000 1.024 104 V CA -0.685 61.681 62.300 0.111 0.000 0.861 104 V CB 1.585 33.472 31.823 0.107 0.000 0.985 104 V HN 0.546 nan 8.190 nan 0.000 0.436 105 V N 4.704 124.618 119.914 -0.001 0.000 2.488 105 V HA 0.632 4.931 4.120 0.299 0.000 0.277 105 V C 0.896 176.823 176.094 -0.279 0.000 1.046 105 V CA 0.319 62.545 62.300 -0.123 0.000 0.986 105 V CB 0.906 32.671 31.823 -0.097 0.000 0.989 105 V HN 0.994 nan 8.190 nan 0.000 0.475 109 G N -0.251 108.568 108.800 0.032 0.000 2.957 109 G HA2 0.337 4.477 3.960 0.299 0.000 0.636 109 G HA3 0.337 4.477 3.960 0.299 0.000 0.636 109 G C -0.297 174.610 174.900 0.012 0.000 1.401 109 G CA 0.241 45.349 45.100 0.014 0.000 0.941 109 G HN 0.599 nan 8.290 nan 0.000 0.610 110 E N 0.038 120.240 120.200 0.003 0.000 2.207 110 E HA 0.519 5.048 4.350 0.299 0.000 0.197 110 E C 1.719 178.321 176.600 0.004 0.000 0.914 110 E CA 1.988 58.390 56.400 0.002 0.000 0.914 110 E CB -0.396 29.301 29.700 -0.005 0.000 0.893 110 E HN 2.070 nan 8.360 nan 0.000 0.479 111 T N -2.230 112.325 114.554 0.003 0.000 2.849 111 T HA 0.265 4.795 4.350 0.299 0.000 0.284 111 T C 1.242 175.945 174.700 0.005 0.000 1.004 111 T CA 0.515 62.617 62.100 0.004 0.000 1.021 111 T CB 1.261 70.131 68.868 0.003 0.000 1.013 111 T HN 0.050 nan 8.240 nan 0.000 0.527 112 T N 0.757 115.315 114.554 0.005 0.000 2.746 112 T HA -0.083 4.447 4.350 0.299 0.000 0.267 112 T C 2.184 176.888 174.700 0.007 0.000 1.039 112 T CA 1.495 63.599 62.100 0.006 0.000 1.142 112 T CB -0.343 68.529 68.868 0.006 0.000 0.866 112 T HN 0.696 nan 8.240 nan 0.000 0.444 113 E N 0.940 121.144 120.200 0.006 0.000 2.106 113 E HA -0.087 4.443 4.350 0.299 0.000 0.192 113 E C 2.290 178.895 176.600 0.007 0.000 0.984 113 E CA 0.778 57.182 56.400 0.007 0.000 0.806 113 E CB -0.295 29.409 29.700 0.006 0.000 0.750 113 E HN 0.712 nan 8.360 nan 0.000 0.458 114 E N 0.166 120.369 120.200 0.006 0.000 2.031 114 E HA -0.156 4.374 4.350 0.299 0.000 0.193 114 E C 2.470 179.073 176.600 0.006 0.000 0.994 114 E CA 1.206 57.609 56.400 0.005 0.000 0.800 114 E CB -0.172 29.530 29.700 0.003 0.000 0.752 114 E HN 0.221 nan 8.360 nan 0.000 0.447 115 R N 0.003 120.506 120.500 0.006 0.000 2.092 115 R HA -0.166 4.354 4.340 0.299 0.000 0.231 115 R C 2.764 179.070 176.300 0.010 0.000 1.119 115 R CA 1.621 57.725 56.100 0.006 0.000 0.970 115 R CB -0.542 29.762 30.300 0.006 0.000 0.864 115 R HN 0.220 nan 8.270 nan 0.000 0.440 116 Q N 1.062 120.870 119.800 0.013 0.000 2.050 116 Q HA -0.207 4.313 4.340 0.299 0.000 0.202 116 Q C 1.900 177.914 176.000 0.024 0.000 0.980 116 Q CA 1.997 57.812 55.803 0.020 0.000 0.840 116 Q CB -0.992 27.756 28.738 0.015 0.000 0.898 116 Q HN 0.441 nan 8.270 nan 0.000 0.424 117 E N 0.759 120.969 120.200 0.018 0.000 2.077 117 E HA -0.198 4.332 4.350 0.299 0.000 0.193 117 E C 2.003 178.615 176.600 0.020 0.000 0.989 117 E CA 1.437 57.848 56.400 0.019 0.000 0.800 117 E CB -0.456 29.252 29.700 0.013 0.000 0.746 117 E HN 0.811 nan 8.360 nan 0.000 0.452 118 N N 0.160 118.866 118.700 0.010 0.000 2.080 118 N HA -0.080 4.840 4.740 0.299 0.000 0.189 118 N C 1.782 177.287 175.510 -0.008 0.000 1.036 118 N CA 1.552 54.599 53.050 -0.005 0.000 0.846 118 N CB -0.950 37.527 38.487 -0.017 0.000 1.015 118 N HN 0.274 nan 8.380 nan 0.000 0.423 119 V N 1.407 121.328 119.914 0.012 0.000 2.809 119 V HA -0.151 4.149 4.120 0.299 0.000 0.256 119 V C 2.217 178.416 176.094 0.175 0.000 1.080 119 V CA 1.182 63.513 62.300 0.050 0.000 1.102 119 V CB -0.196 31.664 31.823 0.061 0.000 0.705 119 V HN 0.187 nan 8.190 nan 0.000 0.475 120 R N -0.150 120.421 120.500 0.118 0.000 2.148 120 R HA 0.136 4.655 4.340 0.299 0.000 0.223 120 R C 1.646 178.041 176.300 0.158 0.000 1.088 120 R CA 1.102 57.277 56.100 0.126 0.000 0.985 120 R CB -0.899 29.439 30.300 0.064 0.000 0.880 120 R HN 0.706 nan 8.270 nan 0.000 0.451 121 K N 0.405 120.878 120.400 0.123 0.000 3.237 121 K HA 0.450 4.950 4.320 0.299 0.000 0.197 121 K C -0.251 176.382 176.600 0.053 0.000 1.133 121 K CA -0.498 55.854 56.287 0.108 0.000 0.944 121 K CB 0.059 32.596 32.500 0.062 0.000 0.952 121 K HN 0.164 nan 8.250 nan 0.000 0.515 122 L N 1.677 122.902 121.223 0.002 0.000 2.513 122 L HA 0.368 4.888 4.340 0.299 0.000 0.272 122 L C 0.435 177.188 176.870 -0.196 0.000 1.187 122 L CA 0.438 55.118 54.840 -0.266 0.000 0.895 122 L CB 1.072 42.630 42.059 -0.834 0.000 1.147 122 L HN 0.406 nan 8.230 nan 0.000 0.483 123 S N 3.423 119.036 115.700 -0.146 0.000 2.536 123 S HA 0.419 5.069 4.470 0.299 0.000 0.298 123 S C 0.933 175.486 174.600 -0.077 0.000 1.083 123 S CA -0.622 57.551 58.200 -0.045 0.000 0.995 123 S CB 0.663 63.871 63.200 0.013 0.000 1.058 123 S HN 0.500 nan 8.310 nan 0.000 0.488 124 F N 2.018 121.938 119.950 -0.049 0.000 2.250 124 F HA -0.079 4.650 4.527 0.337 0.000 0.301 124 F C 2.197 177.990 175.800 -0.012 0.000 1.077 124 F CA 1.824 59.803 58.000 -0.036 0.000 1.348 124 F CB -0.030 38.959 39.000 -0.018 0.000 1.040 124 F HN 0.746 nan 8.300 nan 0.000 0.509 125 D N -0.750 119.742 120.400 0.153 0.000 2.363 125 D HA -0.112 4.707 4.640 0.299 0.000 0.226 125 D C 1.315 177.655 176.300 0.066 0.000 1.020 125 D CA 0.685 54.749 54.000 0.106 0.000 0.892 125 D CB -0.421 40.429 40.800 0.083 0.000 0.900 125 D HN 0.137 nan 8.370 nan 0.000 0.531 126 K N -0.017 120.395 120.400 0.021 0.000 2.374 126 K HA 0.240 4.740 4.320 0.299 0.000 0.196 126 K C 0.745 177.348 176.600 0.004 0.000 1.023 126 K CA -0.133 56.160 56.287 0.009 0.000 1.103 126 K CB 0.961 33.439 32.500 -0.036 0.000 0.848 126 K HN 0.283 nan 8.250 nan 0.000 0.528 127 L N 0.923 122.124 121.223 -0.037 0.000 2.416 127 L HA 0.449 4.969 4.340 0.299 0.000 0.262 127 L C -0.090 176.825 176.870 0.075 0.000 1.093 127 L CA -1.046 53.721 54.840 -0.120 0.000 0.801 127 L CB 0.588 42.511 42.059 -0.226 0.000 1.191 127 L HN -0.055 nan 8.230 nan 0.000 0.459 128 F N -0.644 119.313 119.950 0.013 0.000 2.686 128 F HA 0.707 5.426 4.527 0.321 0.000 0.311 128 F C -1.151 174.727 175.800 0.129 0.000 1.128 128 F CA -1.175 56.870 58.000 0.076 0.000 0.946 128 F CB 1.105 40.129 39.000 0.041 0.000 1.336 128 F HN 0.058 nan 8.300 nan 0.000 0.457 129 I N 1.521 122.332 120.570 0.401 0.000 2.433 129 I HA 0.298 4.647 4.170 0.299 0.000 0.292 129 I C -1.341 175.061 176.117 0.476 0.000 1.001 129 I CA -0.595 60.911 61.300 0.343 0.000 1.119 129 I CB 1.810 40.008 38.000 0.331 0.000 1.289 129 I HN 0.572 nan 8.210 nan 0.000 0.438 130 D N 6.977 127.636 120.400 0.432 0.000 2.392 130 D HA 0.324 5.144 4.640 0.299 0.000 0.228 130 D C 0.375 176.775 176.300 0.166 0.000 1.074 130 D CA -0.409 53.795 54.000 0.340 0.000 0.838 130 D CB 1.235 42.311 40.800 0.460 0.000 1.067 130 D HN 0.528 nan 8.370 nan 0.000 0.511 131 I N 0.655 121.256 120.570 0.051 0.000 3.891 131 I HA 0.443 4.793 4.170 0.299 0.000 0.331 131 I C 1.157 177.260 176.117 -0.023 0.000 1.406 131 I CA -0.418 60.898 61.300 0.027 0.000 1.139 131 I CB 0.216 38.189 38.000 -0.044 0.000 1.056 131 I HN 0.472 nan 8.210 nan 0.000 0.399 132 G N 1.427 110.198 108.800 -0.048 0.000 2.159 132 G HA2 -0.250 3.889 3.960 0.299 0.000 0.256 132 G HA3 -0.250 3.889 3.960 0.299 0.000 0.256 132 G C 0.446 175.279 174.900 -0.112 0.000 0.977 132 G CA 0.026 45.089 45.100 -0.061 0.000 0.652 132 G HN 0.918 nan 8.290 nan 0.000 0.531 133 A N -0.322 122.398 122.820 -0.167 0.000 2.386 133 A HA 0.656 5.156 4.320 0.299 0.000 0.248 133 A C 1.074 178.530 177.584 -0.213 0.000 1.082 133 A CA 0.437 52.372 52.037 -0.170 0.000 0.789 133 A CB 0.308 19.203 19.000 -0.176 0.000 1.025 133 A HN 0.267 nan 8.150 nan 0.000 0.490 134 N N -0.435 118.175 118.700 -0.150 0.000 2.184 134 N HA 0.116 5.036 4.740 0.299 0.000 0.206 134 N C -0.366 175.077 175.510 -0.112 0.000 1.151 134 N CA 0.863 53.834 53.050 -0.132 0.000 0.878 134 N CB 0.404 38.843 38.487 -0.080 0.000 1.014 134 N HN 0.764 nan 8.380 nan 0.000 0.512 135 S N -1.504 114.128 115.700 -0.114 0.000 2.588 135 S HA 0.371 5.020 4.470 0.299 0.000 0.269 135 S C 0.622 175.173 174.600 -0.083 0.000 1.157 135 S CA -0.864 57.287 58.200 -0.080 0.000 0.824 135 S CB 2.672 65.839 63.200 -0.056 0.000 1.126 135 S HN 0.016 nan 8.310 nan 0.000 0.464 136 R N 0.556 121.022 120.500 -0.056 0.000 2.091 136 R HA -0.136 4.384 4.340 0.299 0.000 0.238 136 R C 1.339 177.607 176.300 -0.053 0.000 1.136 136 R CA 2.281 58.352 56.100 -0.048 0.000 0.959 136 R CB -0.512 29.771 30.300 -0.028 0.000 0.856 136 R HN 0.774 nan 8.270 nan 0.000 0.437 137 E N 0.541 120.712 120.200 -0.048 0.000 2.077 137 E HA -0.168 4.362 4.350 0.299 0.000 0.193 137 E C 1.879 178.447 176.600 -0.055 0.000 0.989 137 E CA 1.682 58.054 56.400 -0.045 0.000 0.800 137 E CB -0.051 29.627 29.700 -0.037 0.000 0.746 137 E HN 0.479 nan 8.360 nan 0.000 0.452 138 E N 0.114 120.276 120.200 -0.063 0.000 2.077 138 E HA -0.158 4.372 4.350 0.299 0.000 0.193 138 E C 2.038 178.587 176.600 -0.085 0.000 0.989 138 E CA 0.974 57.332 56.400 -0.070 0.000 0.800 138 E CB -0.150 29.505 29.700 -0.076 0.000 0.746 138 E HN 0.273 nan 8.360 nan 0.000 0.452 139 A N 1.156 123.917 122.820 -0.098 0.000 1.898 139 A HA -0.220 4.280 4.320 0.299 0.000 0.216 139 A C 2.025 179.543 177.584 -0.111 0.000 1.181 139 A CA 1.215 53.182 52.037 -0.116 0.000 0.620 139 A CB -0.390 18.537 19.000 -0.122 0.000 0.819 139 A HN 0.157 nan 8.150 nan 0.000 0.442 140 Q N 0.121 119.870 119.800 -0.085 0.000 2.170 140 Q HA -0.095 4.425 4.340 0.299 0.000 0.203 140 Q C 0.534 176.489 176.000 -0.076 0.000 0.976 140 Q CA 0.887 56.645 55.803 -0.076 0.000 0.858 140 Q CB -0.120 28.585 28.738 -0.055 0.000 0.907 140 Q HN 0.591 nan 8.270 nan 0.000 0.433 144 P HA 0.269 nan 4.420 nan 0.000 0.272 144 P C 0.078 177.324 177.300 -0.090 0.000 1.240 144 P CA 0.127 63.173 63.100 -0.090 0.000 0.791 144 P CB 0.778 32.440 31.700 -0.065 0.000 0.978 145 I N 0.476 121.003 120.570 -0.071 0.000 2.826 145 I HA 0.032 4.381 4.170 0.299 0.000 0.295 145 I C 1.740 177.799 176.117 -0.096 0.000 1.213 145 I CA 1.712 62.969 61.300 -0.071 0.000 1.436 145 I CB -0.808 37.163 38.000 -0.048 0.000 1.348 145 I HN 0.797 nan 8.210 nan 0.000 0.570 146 G N 3.523 112.235 108.800 -0.148 0.000 2.195 146 G HA2 -0.237 3.903 3.960 0.299 0.000 0.224 146 G HA3 -0.237 3.903 3.960 0.299 0.000 0.224 146 G C 0.348 175.011 174.900 -0.394 0.000 0.990 146 G CA -0.062 44.888 45.100 -0.250 0.000 0.639 146 G HN 0.566 nan 8.290 nan 0.000 0.514 147 S N 0.787 116.356 115.700 -0.218 0.000 2.549 147 S HA 0.590 5.240 4.470 0.299 0.000 0.283 147 S C -0.018 174.527 174.600 -0.093 0.000 1.320 147 S CA 0.059 58.203 58.200 -0.092 0.000 1.058 147 S CB 0.353 63.552 63.200 -0.002 0.000 0.882 147 S HN 0.297 nan 8.310 nan 0.000 0.498 148 F N 1.138 121.276 119.950 0.314 0.000 2.397 148 F HA 0.670 5.375 4.527 0.296 0.000 0.331 148 F C 1.016 177.058 175.800 0.404 0.000 1.090 148 F CA -0.446 57.732 58.000 0.297 0.000 1.065 148 F CB 1.375 40.498 39.000 0.205 0.000 1.184 148 F HN 0.615 nan 8.300 nan 0.000 0.499 149 G N 0.365 109.333 108.800 0.279 0.000 2.619 149 G HA2 0.672 4.812 3.960 0.299 0.000 0.296 149 G HA3 0.672 4.812 3.960 0.299 0.000 0.296 149 G C -1.590 173.223 174.900 -0.145 0.000 1.334 149 G CA -0.860 44.165 45.100 -0.124 0.000 0.934 149 G HN 0.759 nan 8.290 nan 0.000 0.476 150 V N -1.921 117.902 119.914 -0.151 0.000 3.141 150 V HA 0.706 5.006 4.120 0.299 0.000 0.312 150 V C -0.719 175.313 176.094 -0.103 0.000 1.157 150 V CA -1.678 60.501 62.300 -0.202 0.000 1.041 150 V CB 1.189 32.882 31.823 -0.217 0.000 1.071 150 V HN 0.622 nan 8.190 nan 0.000 0.441 151 Y N 0.978 121.260 120.300 -0.030 0.000 2.712 151 Y HA 0.129 4.851 4.550 0.287 0.000 0.333 151 Y C 1.470 177.376 175.900 0.010 0.000 1.225 151 Y CA 0.960 59.056 58.100 -0.007 0.000 1.499 151 Y CB 0.056 38.524 38.460 0.013 0.000 1.288 151 Y HN 0.972 nan 8.280 nan 0.000 0.575 152 D N 0.422 120.930 120.400 0.180 0.000 2.312 152 D HA -0.069 4.751 4.640 0.299 0.000 0.211 152 D C 0.250 176.612 176.300 0.103 0.000 0.964 152 D CA 0.514 54.585 54.000 0.118 0.000 0.877 152 D CB 0.247 41.099 40.800 0.088 0.000 0.924 152 D HN 0.456 nan 8.370 nan 0.000 0.515 153 S N -0.731 115.027 115.700 0.095 0.000 2.569 153 S HA 0.498 5.147 4.470 0.299 0.000 0.274 153 S C 0.522 175.168 174.600 0.076 0.000 1.353 153 S CA 0.020 58.250 58.200 0.051 0.000 1.023 153 S CB 1.336 64.526 63.200 -0.016 0.000 0.876 153 S HN 0.401 nan 8.310 nan 0.000 0.540 154 G N -0.117 108.722 108.800 0.066 0.000 3.243 154 G HA2 0.607 4.746 3.960 0.299 0.000 0.248 154 G HA3 0.607 4.746 3.960 0.299 0.000 0.248 154 G C -1.461 173.510 174.900 0.117 0.000 1.267 154 G CA -0.782 44.380 45.100 0.103 0.000 0.906 154 G HN 0.535 nan 8.290 nan 0.000 0.592 155 F N 0.429 120.368 119.950 -0.018 0.000 2.396 155 F HA 0.677 5.385 4.527 0.301 0.000 0.343 155 F C -0.101 175.672 175.800 -0.045 0.000 1.104 155 F CA -0.520 57.456 58.000 -0.040 0.000 1.161 155 F CB 1.542 40.496 39.000 -0.076 0.000 1.146 155 F HN 0.296 nan 8.300 nan 0.000 0.522 156 V N 5.957 125.550 119.914 -0.536 0.000 2.971 156 V HA 0.363 4.663 4.120 0.299 0.000 0.309 156 V C -1.131 174.629 176.094 -0.557 0.000 1.130 156 V CA -0.666 61.411 62.300 -0.372 0.000 0.964 156 V CB 2.261 33.993 31.823 -0.150 0.000 1.029 156 V HN 0.824 nan 8.190 nan 0.000 0.427 157 E N 3.606 123.649 120.200 -0.262 0.000 2.259 157 E HA 0.487 5.017 4.350 0.299 0.000 0.281 157 E C -1.181 175.400 176.600 -0.031 0.000 1.027 157 E CA -0.399 55.952 56.400 -0.082 0.000 0.838 157 E CB 1.999 31.745 29.700 0.076 0.000 1.066 157 E HN 0.462 nan 8.360 nan 0.000 0.401 158 V N 3.639 123.554 119.914 0.000 0.000 2.327 158 V HA 0.106 4.405 4.120 0.299 0.000 0.272 158 V C 0.515 176.626 176.094 0.028 0.000 1.019 158 V CA -0.164 62.138 62.300 0.002 0.000 0.814 158 V CB 0.406 32.222 31.823 -0.012 0.000 1.040 158 V HN 0.936 nan 8.190 nan 0.000 0.440 159 S N 4.595 120.314 115.700 0.032 0.000 4.059 159 S HA -0.243 4.407 4.470 0.299 0.000 0.624 159 S C 1.636 176.270 174.600 0.057 0.000 2.019 159 S CA 1.839 60.060 58.200 0.035 0.000 4.197 159 S CB -1.360 61.853 63.200 0.021 0.000 0.215 159 S HN 1.454 nan 8.310 nan 0.000 0.609 160 G N 1.878 110.704 108.800 0.044 0.000 2.985 160 G HA2 0.224 4.363 3.960 0.299 0.000 0.209 160 G HA3 0.224 4.363 3.960 0.299 0.000 0.209 160 G C 0.197 175.114 174.900 0.028 0.000 1.165 160 G CA 0.262 45.397 45.100 0.057 0.000 0.776 160 G HN 0.482 nan 8.290 nan 0.000 0.541 161 K N 0.291 120.708 120.400 0.030 0.000 2.087 161 K HA 0.397 4.897 4.320 0.299 0.000 0.255 161 K C -1.203 175.470 176.600 0.121 0.000 0.988 161 K CA -0.724 55.558 56.287 -0.008 0.000 0.915 161 K CB 1.185 33.689 32.500 0.006 0.000 1.043 161 K HN -0.010 nan 8.250 nan 0.000 0.457 162 Y N 0.001 120.248 120.300 -0.089 0.000 2.341 162 Y HA 0.346 5.074 4.550 0.298 0.000 0.337 162 Y C 0.117 175.871 175.900 -0.244 0.000 1.014 162 Y CA -1.343 56.613 58.100 -0.240 0.000 1.111 162 Y CB 1.480 39.896 38.460 -0.074 0.000 1.194 162 Y HN 0.058 nan 8.280 nan 0.000 0.462 163 V N 2.480 122.240 119.914 -0.258 0.000 2.588 163 V HA 0.747 5.047 4.120 0.299 0.000 0.304 163 V C -0.243 175.730 176.094 -0.202 0.000 1.042 163 V CA -0.475 61.733 62.300 -0.153 0.000 0.877 163 V CB 1.850 33.608 31.823 -0.108 0.000 0.996 163 V HN 0.826 nan 8.190 nan 0.000 0.425 164 S N 2.609 118.289 115.700 -0.033 0.000 2.672 164 S HA 0.538 5.188 4.470 0.299 0.000 0.271 164 S C -1.192 173.447 174.600 0.065 0.000 1.171 164 S CA -0.835 57.390 58.200 0.041 0.000 0.817 164 S CB 1.751 65.058 63.200 0.179 0.000 1.150 164 S HN 0.879 nan 8.310 nan 0.000 0.478 165 K N 1.345 121.802 120.400 0.096 0.000 2.168 165 K HA 0.739 5.239 4.320 0.299 0.000 0.258 165 K C 0.349 177.032 176.600 0.139 0.000 1.010 165 K CA 0.263 56.635 56.287 0.141 0.000 0.929 165 K CB 0.651 33.277 32.500 0.210 0.000 0.998 165 K HN 1.444 nan 8.250 nan 0.000 0.479 169 D N 2.273 122.567 120.400 -0.176 0.000 2.740 169 D HA 0.176 4.996 4.640 0.299 0.000 0.301 169 D C 1.117 177.321 176.300 -0.160 0.000 1.408 169 D CA -0.148 53.664 54.000 -0.312 0.000 0.808 169 D CB 0.477 40.770 40.800 -0.845 0.000 1.128 169 D HN 0.169 nan 8.370 nan 0.000 0.465 170 R N 0.133 120.598 120.500 -0.059 0.000 2.148 170 R HA -0.036 4.484 4.340 0.299 0.000 0.227 170 R C 1.704 178.006 176.300 0.002 0.000 1.103 170 R CA 0.372 56.463 56.100 -0.014 0.000 0.983 170 R CB -0.249 30.055 30.300 0.008 0.000 0.874 170 R HN 0.312 nan 8.270 nan 0.000 0.451 171 I N 0.707 121.278 120.570 0.003 0.000 2.315 171 I HA -0.102 4.247 4.170 0.299 0.000 0.248 171 I C 2.139 178.254 176.117 -0.003 0.000 1.117 171 I CA 1.358 62.667 61.300 0.014 0.000 1.404 171 I CB -0.636 37.378 38.000 0.024 0.000 1.071 171 I HN 0.155 nan 8.210 nan 0.000 0.419 172 G N -0.752 108.031 108.800 -0.028 0.000 2.408 172 G HA2 -0.239 3.901 3.960 0.299 0.000 0.217 172 G HA3 -0.239 3.901 3.960 0.299 0.000 0.217 172 G C 1.735 176.649 174.900 0.024 0.000 1.150 172 G CA 0.981 46.065 45.100 -0.027 0.000 0.776 172 G HN 0.495 nan 8.290 nan 0.000 0.542 173 C N 0.943 120.281 119.300 0.064 0.000 2.429 173 C HA 0.145 4.785 4.460 0.299 0.000 0.277 173 C C 3.530 178.622 174.990 0.170 0.000 1.262 173 C CA 0.860 60.009 59.018 0.218 0.000 1.733 173 C CB -0.939 26.902 27.740 0.168 0.000 2.010 173 C HN 0.564 nan 8.230 nan 0.000 0.483 174 A N 0.163 123.021 122.820 0.063 0.000 1.898 174 A HA -0.078 4.421 4.320 0.299 0.000 0.216 174 A C 2.299 179.898 177.584 0.026 0.000 1.181 174 A CA 1.954 54.007 52.037 0.027 0.000 0.620 174 A CB -0.732 18.270 19.000 0.003 0.000 0.819 174 A HN 0.357 nan 8.150 nan 0.000 0.442 175 V N 0.385 120.309 119.914 0.016 0.000 2.287 175 V HA -0.304 3.996 4.120 0.299 0.000 0.248 175 V C 2.442 178.562 176.094 0.043 0.000 1.053 175 V CA 2.234 64.528 62.300 -0.009 0.000 1.027 175 V CB -0.672 31.137 31.823 -0.024 0.000 0.646 175 V HN 0.592 nan 8.190 nan 0.000 0.447 176 I N -0.601 120.031 120.570 0.103 0.000 2.179 176 I HA -0.206 4.143 4.170 0.299 0.000 0.242 176 I C 2.390 178.696 176.117 0.316 0.000 1.088 176 I CA 1.199 62.615 61.300 0.194 0.000 1.357 176 I CB -0.509 37.541 38.000 0.084 0.000 1.051 176 I HN 0.142 nan 8.210 nan 0.000 0.409 177 V N 0.829 120.897 119.914 0.258 0.000 2.287 177 V HA -0.308 3.991 4.120 0.299 0.000 0.248 177 V C 2.558 178.711 176.094 0.099 0.000 1.053 177 V CA 2.291 64.683 62.300 0.154 0.000 1.027 177 V CB -0.630 31.207 31.823 0.023 0.000 0.646 177 V HN 0.427 nan 8.190 nan 0.000 0.447 178 E N 0.152 120.379 120.200 0.044 0.000 2.110 178 E HA -0.169 4.361 4.350 0.299 0.000 0.193 178 E C 2.026 178.631 176.600 0.009 0.000 0.988 178 E CA 1.481 57.878 56.400 -0.006 0.000 0.804 178 E CB -0.343 29.318 29.700 -0.065 0.000 0.745 178 E HN 0.357 nan 8.360 nan 0.000 0.458 179 V N 0.152 120.088 119.914 0.036 0.000 2.287 179 V HA -0.240 4.060 4.120 0.299 0.000 0.248 179 V C 2.021 178.103 176.094 -0.020 0.000 1.053 179 V CA 1.957 64.258 62.300 0.001 0.000 1.027 179 V CB -0.626 31.191 31.823 -0.009 0.000 0.646 179 V HN 0.281 nan 8.190 nan 0.000 0.447 180 F N 0.455 120.386 119.950 -0.031 0.000 2.216 180 F HA -0.142 4.564 4.527 0.299 0.000 0.300 180 F C 2.361 178.077 175.800 -0.140 0.000 1.085 180 F CA 1.600 59.578 58.000 -0.037 0.000 1.326 180 F CB -0.328 38.678 39.000 0.011 0.000 1.027 180 F HN 0.075 nan 8.300 nan 0.000 0.497 181 K N -0.577 119.752 120.400 -0.118 0.000 2.155 181 K HA -0.072 4.427 4.320 0.299 0.000 0.203 181 K C 1.912 178.401 176.600 -0.184 0.000 1.052 181 K CA 0.792 56.788 56.287 -0.485 0.000 0.948 181 K CB 0.028 32.255 32.500 -0.455 0.000 0.728 181 K HN 0.083 nan 8.250 nan 0.000 0.448 182 R N 0.165 120.626 120.500 -0.065 0.000 2.254 182 R HA 0.223 4.742 4.340 0.299 0.000 0.193 182 R C 1.093 177.384 176.300 -0.015 0.000 0.929 182 R CA 0.010 56.106 56.100 -0.007 0.000 1.038 182 R CB -0.165 30.166 30.300 0.051 0.000 1.009 182 R HN 0.173 nan 8.270 nan 0.000 0.512 183 I N 1.779 122.318 120.570 -0.051 0.000 2.581 183 I HA 0.004 4.353 4.170 0.299 0.000 0.288 183 I C -0.477 175.606 176.117 -0.056 0.000 1.047 183 I CA -0.119 61.137 61.300 -0.073 0.000 1.374 183 I CB 0.861 38.771 38.000 -0.149 0.000 1.423 183 I HN -0.239 nan 8.210 nan 0.000 0.549 184 K N 7.522 127.892 120.400 -0.050 0.000 2.354 184 K HA 0.435 4.934 4.320 0.299 0.000 0.257 184 K C -2.472 174.091 176.600 -0.062 0.000 1.062 184 K CA -1.421 54.842 56.287 -0.040 0.000 0.971 184 K CB 0.634 33.121 32.500 -0.021 0.000 1.305 184 K HN 0.495 nan 8.250 nan 0.000 0.449 185 P HA 0.283 nan 4.420 nan 0.000 0.279 185 P C 0.025 177.282 177.300 -0.073 0.000 1.239 185 P CA -0.323 62.717 63.100 -0.100 0.000 0.789 185 P CB 1.566 33.184 31.700 -0.137 0.000 0.933 186 A N 2.673 125.446 122.820 -0.078 0.000 2.218 186 A HA 0.230 4.730 4.320 0.299 0.000 0.209 186 A C 0.998 178.545 177.584 -0.062 0.000 1.168 186 A CA 0.473 52.471 52.037 -0.065 0.000 0.804 186 A CB -0.481 18.474 19.000 -0.074 0.000 0.834 186 A HN 0.507 nan 8.150 nan 0.000 0.482 187 V N -4.136 115.737 119.914 -0.068 0.000 3.166 187 V HA 0.656 4.955 4.120 0.299 0.000 0.317 187 V C -0.142 175.925 176.094 -0.045 0.000 1.136 187 V CA -0.672 61.599 62.300 -0.048 0.000 1.035 187 V CB 1.098 32.893 31.823 -0.047 0.000 1.110 187 V HN -0.003 nan 8.190 nan 0.000 0.450 188 T N 3.608 118.148 114.554 -0.022 0.000 2.729 188 T HA 0.526 5.055 4.350 0.299 0.000 0.296 188 T C -0.487 174.147 174.700 -0.109 0.000 0.928 188 T CA 0.206 62.261 62.100 -0.075 0.000 1.045 188 T CB 0.448 69.288 68.868 -0.047 0.000 0.902 188 T HN 0.674 nan 8.240 nan 0.000 0.500 189 L N 5.282 126.403 121.223 -0.171 0.000 2.282 189 L HA 0.508 5.027 4.340 0.299 0.000 0.288 189 L C -1.415 175.427 176.870 -0.047 0.000 1.033 189 L CA -0.640 54.141 54.840 -0.098 0.000 0.807 189 L CB 0.373 42.267 42.059 -0.275 0.000 1.209 189 L HN 0.547 nan 8.230 nan 0.000 0.423 190 Y N 3.145 123.623 120.300 0.296 0.000 2.335 190 Y HA 0.648 5.377 4.550 0.299 0.000 0.338 190 Y C 0.778 176.869 175.900 0.318 0.000 0.977 190 Y CA -0.636 57.683 58.100 0.365 0.000 1.114 190 Y CB 2.028 40.623 38.460 0.225 0.000 1.182 190 Y HN 0.699 nan 8.280 nan 0.000 0.463 191 G N 2.552 111.580 108.800 0.380 0.000 2.384 191 G HA2 0.533 4.673 3.960 0.299 0.000 0.316 191 G HA3 0.533 4.673 3.960 0.299 0.000 0.316 191 G C -1.426 173.313 174.900 -0.269 0.000 1.160 191 G CA -0.531 44.544 45.100 -0.041 0.000 0.936 191 G HN 0.448 nan 8.290 nan 0.000 0.455 192 V N 2.901 122.536 119.914 -0.464 0.000 2.384 192 V HA 0.442 4.741 4.120 0.299 0.000 0.287 192 V C -0.906 174.778 176.094 -0.684 0.000 1.020 192 V CA -0.645 61.363 62.300 -0.488 0.000 0.850 192 V CB 1.068 32.524 31.823 -0.611 0.000 0.987 192 V HN 0.606 nan 8.190 nan 0.000 0.436 193 F N 3.391 123.246 119.950 -0.159 0.000 2.311 193 F HA 0.487 5.193 4.527 0.298 0.000 0.371 193 F C 0.836 176.581 175.800 -0.092 0.000 1.083 193 F CA -0.410 57.527 58.000 -0.106 0.000 1.113 193 F CB 1.374 40.315 39.000 -0.099 0.000 1.349 193 F HN 0.504 nan 8.300 nan 0.000 0.470 194 S N 1.357 117.076 115.700 0.033 0.000 2.651 194 S HA 0.794 5.443 4.470 0.299 0.000 0.291 194 S C -0.296 174.380 174.600 0.126 0.000 1.141 194 S CA -0.921 57.307 58.200 0.047 0.000 1.027 194 S CB 1.838 65.074 63.200 0.060 0.000 1.043 194 S HN 0.459 nan 8.310 nan 0.000 0.530 195 V N 0.007 119.989 119.914 0.112 0.000 2.567 195 V HA 0.461 4.761 4.120 0.299 0.000 0.289 195 V C -0.010 176.112 176.094 0.047 0.000 1.049 195 V CA -0.824 61.517 62.300 0.068 0.000 0.969 195 V CB 0.383 32.232 31.823 0.042 0.000 0.995 195 V HN 0.950 nan 8.190 nan 0.000 0.471 196 Q N 2.102 121.880 119.800 -0.036 0.000 2.421 196 Q HA 0.273 4.793 4.340 0.299 0.000 0.255 196 Q C -0.362 175.608 176.000 -0.050 0.000 1.013 196 Q CA 0.060 55.802 55.803 -0.101 0.000 0.895 196 Q CB 0.917 29.491 28.738 -0.274 0.000 1.271 196 Q HN 0.824 nan 8.270 nan 0.000 0.460 197 E N 1.895 122.069 120.200 -0.043 0.000 2.081 197 E HA 0.116 4.646 4.350 0.299 0.000 0.276 197 E C -0.998 175.580 176.600 -0.036 0.000 0.950 197 E CA -0.243 56.141 56.400 -0.026 0.000 0.776 197 E CB 0.930 30.619 29.700 -0.019 0.000 1.094 197 E HN 0.366 nan 8.360 nan 0.000 0.402 198 E N 1.760 121.942 120.200 -0.031 0.000 2.384 198 E HA 0.035 4.564 4.350 0.299 0.000 0.266 198 E C -0.296 176.291 176.600 -0.022 0.000 1.012 198 E CA -0.230 56.153 56.400 -0.029 0.000 0.901 198 E CB 0.985 30.672 29.700 -0.022 0.000 0.967 198 E HN 0.207 nan 8.360 nan 0.000 0.435 199 V N 3.123 123.025 119.914 -0.019 0.000 2.493 199 V HA 0.147 4.447 4.120 0.299 0.000 0.292 199 V C 1.352 177.440 176.094 -0.010 0.000 1.016 199 V CA 1.723 64.015 62.300 -0.012 0.000 1.097 199 V CB 0.341 32.161 31.823 -0.006 0.000 0.947 199 V HN 1.088 nan 8.190 nan 0.000 0.479 200 G N 4.116 112.911 108.800 -0.010 0.000 2.201 200 G HA2 -0.162 3.978 3.960 0.299 0.000 0.212 200 G HA3 -0.162 3.978 3.960 0.299 0.000 0.212 200 G C -0.169 174.726 174.900 -0.009 0.000 0.994 200 G CA -0.091 45.005 45.100 -0.008 0.000 0.644 200 G HN 0.533 nan 8.290 nan 0.000 0.508 201 L N 0.758 121.974 121.223 -0.011 0.000 2.319 201 L HA 0.736 5.256 4.340 0.299 0.000 0.267 201 L C 0.595 177.456 176.870 -0.016 0.000 1.011 201 L CA -1.505 53.329 54.840 -0.011 0.000 0.818 201 L CB 2.048 44.102 42.059 -0.008 0.000 1.316 201 L HN -0.105 nan 8.230 nan 0.000 0.432 202 V N 1.096 121.001 119.914 -0.016 0.000 2.488 202 V HA 0.389 4.689 4.120 0.299 0.000 0.277 202 V C 0.763 176.841 176.094 -0.026 0.000 1.046 202 V CA -0.123 62.162 62.300 -0.024 0.000 0.986 202 V CB 0.776 32.586 31.823 -0.022 0.000 0.989 202 V HN 0.898 nan 8.190 nan 0.000 0.475 203 G N 2.888 111.662 108.800 -0.043 0.000 2.705 203 G HA2 0.598 4.737 3.960 0.299 0.000 0.299 203 G HA3 0.598 4.737 3.960 0.299 0.000 0.299 203 G C 0.477 175.317 174.900 -0.100 0.000 1.315 203 G CA -0.018 45.051 45.100 -0.052 0.000 1.045 203 G HN 0.882 nan 8.290 nan 0.000 0.517 204 A N -0.958 121.768 122.820 -0.157 0.000 2.343 204 A HA 0.297 4.796 4.320 0.299 0.000 0.223 204 A C 2.269 179.439 177.584 -0.691 0.000 1.214 204 A CA 1.193 53.055 52.037 -0.290 0.000 0.900 204 A CB -0.205 18.719 19.000 -0.126 0.000 0.942 204 A HN 1.042 nan 8.150 nan 0.000 0.507 205 S N -0.097 115.188 115.700 -0.691 0.000 2.383 205 S HA -0.121 4.529 4.470 0.299 0.000 0.227 205 S C 1.682 176.026 174.600 -0.425 0.000 1.026 205 S CA 1.458 59.166 58.200 -0.819 0.000 0.981 205 S CB -0.815 62.218 63.200 -0.279 0.000 0.818 205 S HN 0.194 nan 8.310 nan 0.000 0.472 206 V N 2.372 122.127 119.914 -0.265 0.000 2.407 206 V HA -0.057 4.243 4.120 0.299 0.000 0.248 206 V C 2.831 178.827 176.094 -0.164 0.000 1.055 206 V CA 1.685 63.885 62.300 -0.166 0.000 1.049 206 V CB -1.253 30.500 31.823 -0.117 0.000 0.662 206 V HN 0.698 nan 8.190 nan 0.000 0.455 207 A N -0.510 122.193 122.820 -0.195 0.000 2.276 207 A HA 0.408 4.908 4.320 0.299 0.000 0.212 207 A C 1.836 179.325 177.584 -0.159 0.000 1.230 207 A CA 0.794 52.741 52.037 -0.150 0.000 0.844 207 A CB -0.820 18.107 19.000 -0.122 0.000 0.860 207 A HN 1.203 nan 8.150 nan 0.000 0.486 208 G N -1.569 107.100 108.800 -0.217 0.000 2.198 208 G HA2 -0.322 3.818 3.960 0.299 0.000 0.260 208 G HA3 -0.322 3.818 3.960 0.299 0.000 0.260 208 G C 0.311 175.224 174.900 0.021 0.000 1.025 208 G CA 0.272 45.312 45.100 -0.101 0.000 0.769 208 G HN 1.070 nan 8.290 nan 0.000 0.507 209 Y N -2.431 117.846 120.300 -0.039 0.000 4.079 209 Y HA -0.177 4.552 4.550 0.299 0.000 0.223 209 Y C 2.191 178.067 175.900 -0.040 0.000 1.155 209 Y CA 1.950 60.037 58.100 -0.022 0.000 1.805 209 Y CB -1.691 36.770 38.460 0.002 0.000 1.571 209 Y HN 1.977 nan 8.280 nan 0.000 0.654 210 G N -1.740 107.066 108.800 0.011 0.000 2.162 210 G HA2 -0.245 3.894 3.960 0.299 0.000 0.260 210 G HA3 -0.245 3.894 3.960 0.299 0.000 0.260 210 G C -0.068 174.780 174.900 -0.087 0.000 0.976 210 G CA -0.002 45.081 45.100 -0.028 0.000 0.655 210 G HN 0.643 nan 8.290 nan 0.000 0.533 211 V N 2.325 122.164 119.914 -0.126 0.000 2.432 211 V HA 0.462 4.761 4.120 0.299 0.000 0.275 211 V C -1.157 174.796 176.094 -0.234 0.000 1.043 211 V CA -1.042 61.073 62.300 -0.308 0.000 0.925 211 V CB 1.618 33.119 31.823 -0.537 0.000 0.985 211 V HN 0.215 nan 8.190 nan 0.000 0.466 212 P HA 0.316 nan 4.420 nan 0.000 0.225 212 P C -0.197 177.038 177.300 -0.107 0.000 1.813 212 P CA 0.005 63.029 63.100 -0.128 0.000 1.013 212 P CB 0.453 32.096 31.700 -0.094 0.000 1.961 213 A N 1.780 124.534 122.820 -0.111 0.000 2.322 213 A HA 0.236 4.736 4.320 0.299 0.000 0.269 213 A C 1.120 178.698 177.584 -0.010 0.000 1.094 213 A CA -0.330 51.676 52.037 -0.051 0.000 0.807 213 A CB 0.393 19.371 19.000 -0.037 0.000 1.047 213 A HN 0.229 nan 8.150 nan 0.000 0.487 214 D N 0.169 120.583 120.400 0.022 0.000 2.271 214 D HA 0.060 4.880 4.640 0.299 0.000 0.206 214 D C -0.012 176.308 176.300 0.033 0.000 0.967 214 D CA 1.144 55.158 54.000 0.023 0.000 0.867 214 D CB 0.467 41.284 40.800 0.028 0.000 0.960 214 D HN 0.733 nan 8.370 nan 0.000 0.509 215 E N -0.596 119.636 120.200 0.054 0.000 2.366 215 E HA 0.649 5.179 4.350 0.299 0.000 0.278 215 E C -1.448 175.197 176.600 0.074 0.000 0.923 215 E CA -0.766 55.674 56.400 0.067 0.000 0.761 215 E CB 2.893 32.657 29.700 0.107 0.000 1.231 215 E HN -0.065 nan 8.360 nan 0.000 0.443 216 A N 2.720 125.577 122.820 0.061 0.000 2.375 216 A HA 0.662 5.162 4.320 0.299 0.000 0.295 216 A C -1.037 176.578 177.584 0.051 0.000 1.066 216 A CA -0.520 51.558 52.037 0.068 0.000 0.722 216 A CB 0.506 19.546 19.000 0.066 0.000 1.206 216 A HN 0.531 nan 8.150 nan 0.000 0.435 217 I N 2.538 123.138 120.570 0.050 0.000 2.382 217 I HA 0.495 4.845 4.170 0.299 0.000 0.286 217 I C 0.631 176.758 176.117 0.017 0.000 1.002 217 I CA -0.511 60.799 61.300 0.017 0.000 1.135 217 I CB 1.896 39.893 38.000 -0.004 0.000 1.288 217 I HN 0.726 nan 8.210 nan 0.000 0.448 218 A N 7.868 130.698 122.820 0.017 0.000 2.363 218 A HA 0.626 5.126 4.320 0.299 0.000 0.270 218 A C -0.288 177.297 177.584 0.002 0.000 1.121 218 A CA -0.228 51.823 52.037 0.023 0.000 0.800 218 A CB 0.261 19.286 19.000 0.042 0.000 1.052 218 A HN 0.552 nan 8.150 nan 0.000 0.493 219 I N 3.474 124.038 120.570 -0.010 0.000 2.371 219 I HA 0.361 4.711 4.170 0.299 0.000 0.282 219 I C -0.663 175.440 176.117 -0.023 0.000 1.031 219 I CA -0.305 60.982 61.300 -0.022 0.000 1.180 219 I CB 0.412 38.392 38.000 -0.034 0.000 1.336 219 I HN 0.552 nan 8.210 nan 0.000 0.467 220 D N 3.956 124.350 120.400 -0.011 0.000 2.687 220 D HA 0.573 5.393 4.640 0.299 0.000 0.264 220 D C -0.350 175.942 176.300 -0.013 0.000 1.091 220 D CA -0.228 53.769 54.000 -0.004 0.000 1.123 220 D CB 2.609 43.434 40.800 0.043 0.000 1.407 220 D HN 0.231 nan 8.370 nan 0.000 0.591 221 V N -2.313 117.599 119.914 -0.004 0.000 2.713 221 V HA 0.850 5.150 4.120 0.299 0.000 0.307 221 V C -0.127 175.964 176.094 -0.006 0.000 1.052 221 V CA -0.250 62.042 62.300 -0.013 0.000 0.967 221 V CB 1.630 33.439 31.823 -0.023 0.000 1.019 221 V HN 0.493 nan 8.190 nan 0.000 0.459 222 T N 1.112 115.653 114.554 -0.022 0.000 2.900 222 T HA 0.376 4.905 4.350 0.299 0.000 0.295 222 T C -0.960 173.710 174.700 -0.050 0.000 1.044 222 T CA -0.510 61.577 62.100 -0.022 0.000 0.995 222 T CB 1.474 70.337 68.868 -0.008 0.000 1.072 222 T HN 0.948 nan 8.240 nan 0.000 0.473 223 D N 2.393 122.760 120.400 -0.055 0.000 2.450 223 D HA 0.120 4.940 4.640 0.299 0.000 0.247 223 D C -0.089 176.163 176.300 -0.081 0.000 1.162 223 D CA 0.496 54.448 54.000 -0.081 0.000 0.879 223 D CB 1.098 41.859 40.800 -0.064 0.000 1.163 223 D HN 0.390 nan 8.370 nan 0.000 0.472 224 S N 1.425 117.054 115.700 -0.119 0.000 2.400 224 S HA 0.391 5.041 4.470 0.299 0.000 0.295 224 S C 0.101 174.629 174.600 -0.120 0.000 1.113 224 S CA -0.828 57.302 58.200 -0.116 0.000 1.064 224 S CB 0.126 63.237 63.200 -0.148 0.000 0.990 224 S HN 0.416 nan 8.310 nan 0.000 0.502 225 A N 4.731 127.505 122.820 -0.077 0.000 3.202 225 A HA 0.332 4.831 4.320 0.299 0.000 0.258 225 A C 0.408 177.960 177.584 -0.053 0.000 1.572 225 A CA -0.539 51.462 52.037 -0.060 0.000 1.241 225 A CB -0.346 18.632 19.000 -0.036 0.000 1.127 225 A HN 0.829 nan 8.150 nan 0.000 0.648 226 D N -0.422 119.938 120.400 -0.067 0.000 2.673 226 D HA 0.071 4.890 4.640 0.299 0.000 0.278 226 D C 0.325 176.602 176.300 -0.039 0.000 1.393 226 D CA 0.265 54.235 54.000 -0.051 0.000 0.805 226 D CB -0.695 40.072 40.800 -0.054 0.000 1.110 226 D HN 0.287 nan 8.370 nan 0.000 0.476 227 T N -3.095 111.441 114.554 -0.031 0.000 2.936 227 T HA 0.639 5.169 4.350 0.299 0.000 0.282 227 T C -2.675 172.032 174.700 0.012 0.000 1.003 227 T CA -2.021 60.084 62.100 0.008 0.000 1.005 227 T CB 1.262 70.154 68.868 0.041 0.000 1.097 227 T HN -0.283 nan 8.240 nan 0.000 0.532 228 P HA 0.158 nan 4.420 nan 0.000 0.265 228 P C 0.378 177.681 177.300 0.005 0.000 1.193 228 P CA 0.085 63.192 63.100 0.011 0.000 0.765 228 P CB 0.204 31.913 31.700 0.014 0.000 0.823 229 K N 0.801 121.199 120.400 -0.003 0.000 3.553 229 K HA -0.263 4.237 4.320 0.299 0.000 0.280 229 K C 0.528 177.122 176.600 -0.009 0.000 1.061 229 K CA 1.628 57.911 56.287 -0.007 0.000 1.101 229 K CB -1.984 30.512 32.500 -0.006 0.000 1.421 229 K HN 0.571 nan 8.250 nan 0.000 0.440 230 A N 1.167 123.982 122.820 -0.008 0.000 3.056 230 A HA 0.532 5.031 4.320 0.299 0.000 0.274 230 A C 0.185 177.758 177.584 -0.018 0.000 1.661 230 A CA 0.468 52.498 52.037 -0.012 0.000 1.363 230 A CB -0.730 18.264 19.000 -0.010 0.000 1.139 230 A HN 0.435 nan 8.150 nan 0.000 0.598 231 I N 1.248 121.806 120.570 -0.020 0.000 2.495 231 I HA 0.705 5.054 4.170 0.299 0.000 0.277 231 I C -0.210 175.887 176.117 -0.033 0.000 1.045 231 I CA -0.733 60.550 61.300 -0.028 0.000 1.135 231 I CB 0.441 38.425 38.000 -0.026 0.000 1.241 231 I HN 0.522 nan 8.210 nan 0.000 0.469 232 K N 4.046 124.424 120.400 -0.038 0.000 2.385 232 K HA 0.742 5.242 4.320 0.299 0.000 0.248 232 K C -0.318 176.233 176.600 -0.081 0.000 0.955 232 K CA -0.971 55.289 56.287 -0.046 0.000 0.816 232 K CB 2.775 35.262 32.500 -0.021 0.000 1.250 232 K HN 0.752 nan 8.250 nan 0.000 0.434 233 R N 1.346 121.759 120.500 -0.145 0.000 2.734 233 R HA 0.003 4.522 4.340 0.299 0.000 0.266 233 R C -0.177 175.971 176.300 -0.254 0.000 1.044 233 R CA 0.309 56.217 56.100 -0.321 0.000 1.128 233 R CB 0.091 30.052 30.300 -0.566 0.000 1.010 233 R HN 0.772 nan 8.270 nan 0.000 0.461 234 H N -2.773 116.284 119.070 -0.022 0.000 3.080 234 H HA -0.185 4.550 4.556 0.299 0.000 0.254 234 H C 0.089 175.404 175.328 -0.022 0.000 1.179 234 H CA 0.541 56.576 56.048 -0.021 0.000 1.144 234 H CB -1.948 27.806 29.762 -0.013 0.000 1.261 234 H HN 0.727 nan 8.280 nan 0.000 0.333 238 L N 2.297 123.483 121.223 -0.061 0.000 2.514 238 L HA 0.050 4.569 4.340 0.299 0.000 0.280 238 L C 0.432 177.278 176.870 -0.041 0.000 1.223 238 L CA 0.667 55.474 54.840 -0.056 0.000 0.864 238 L CB 0.718 42.739 42.059 -0.064 0.000 1.118 238 L HN 1.085 nan 8.230 nan 0.000 0.494 239 S N 1.012 116.690 115.700 -0.035 0.000 3.127 239 S HA -0.182 4.467 4.470 0.299 0.000 0.281 239 S C 1.212 175.802 174.600 -0.018 0.000 1.293 239 S CA 0.858 59.045 58.200 -0.022 0.000 1.156 239 S CB -1.252 61.937 63.200 -0.018 0.000 1.389 239 S HN 1.073 nan 8.310 nan 0.000 0.672 240 G N 0.599 109.384 108.800 -0.024 0.000 2.985 240 G HA2 0.480 4.620 3.960 0.299 0.000 0.209 240 G HA3 0.480 4.620 3.960 0.299 0.000 0.209 240 G C 0.816 175.707 174.900 -0.016 0.000 1.165 240 G CA 0.648 45.730 45.100 -0.030 0.000 0.776 240 G HN 1.590 nan 8.290 nan 0.000 0.541 241 G N -0.008 108.795 108.800 0.005 0.000 2.710 241 G HA2 -0.045 4.095 3.960 0.299 0.000 0.668 241 G HA3 -0.045 4.095 3.960 0.299 0.000 0.668 241 G C -2.851 172.073 174.900 0.039 0.000 1.320 241 G CA -0.579 44.543 45.100 0.036 0.000 0.860 241 G HN 0.209 nan 8.290 nan 0.000 0.538 242 P HA 0.406 nan 4.420 nan 0.000 0.265 242 P C 0.079 177.420 177.300 0.069 0.000 1.187 242 P CA 0.964 64.090 63.100 0.044 0.000 0.766 242 P CB 0.683 32.404 31.700 0.036 0.000 0.820 243 A N 4.824 127.668 122.820 0.040 0.000 2.276 243 A HA 0.532 5.032 4.320 0.299 0.000 0.300 243 A C -0.026 177.583 177.584 0.042 0.000 1.235 243 A CA -0.627 51.438 52.037 0.047 0.000 0.867 243 A CB -0.146 18.867 19.000 0.022 0.000 1.137 243 A HN 0.498 nan 8.150 nan 0.000 0.527 244 L N 3.234 124.496 121.223 0.065 0.000 2.322 244 L HA 0.689 5.209 4.340 0.299 0.000 0.281 244 L C 0.203 177.087 176.870 0.024 0.000 1.014 244 L CA -0.591 54.266 54.840 0.027 0.000 0.815 244 L CB 1.702 43.772 42.059 0.018 0.000 1.247 244 L HN 0.987 nan 8.230 nan 0.000 0.421 245 K N 1.796 122.197 120.400 0.002 0.000 2.556 245 K HA 0.828 5.327 4.320 0.299 0.000 0.289 245 K C -1.352 175.243 176.600 -0.008 0.000 1.040 245 K CA -0.893 55.397 56.287 0.005 0.000 0.894 245 K CB 2.175 34.685 32.500 0.016 0.000 1.547 245 K HN 0.313 nan 8.250 nan 0.000 0.417 246 V N -2.654 117.257 119.914 -0.004 0.000 3.156 246 V HA 0.570 4.870 4.120 0.299 0.000 0.311 246 V C -0.708 175.383 176.094 -0.004 0.000 1.208 246 V CA -1.345 60.949 62.300 -0.010 0.000 1.063 246 V CB 1.384 33.197 31.823 -0.018 0.000 1.098 246 V HN 0.800 nan 8.190 nan 0.000 0.452 247 K N 0.862 121.254 120.400 -0.014 0.000 2.319 247 K HA 0.204 4.704 4.320 0.299 0.000 0.265 247 K C -0.377 176.211 176.600 -0.019 0.000 1.000 247 K CA -0.210 56.066 56.287 -0.018 0.000 0.943 247 K CB 0.272 32.748 32.500 -0.039 0.000 0.950 247 K HN 0.863 nan 8.250 nan 0.000 0.485 248 D N 1.543 121.935 120.400 -0.013 0.000 2.472 248 D HA -0.066 4.754 4.640 0.299 0.000 0.237 248 D C -0.035 176.247 176.300 -0.030 0.000 1.141 248 D CA 0.758 54.754 54.000 -0.007 0.000 0.875 248 D CB 0.422 41.224 40.800 0.004 0.000 1.192 248 D HN 0.523 nan 8.370 nan 0.000 0.450 249 R N 0.189 120.683 120.500 -0.010 0.000 3.770 249 R HA -0.184 4.336 4.340 0.299 0.000 0.305 249 R C -0.010 176.237 176.300 -0.090 0.000 1.184 249 R CA 0.557 56.645 56.100 -0.019 0.000 0.823 249 R CB -2.357 27.954 30.300 0.018 0.000 1.285 249 R HN 0.452 nan 8.270 nan 0.000 0.499 250 A N 1.327 124.106 122.820 -0.067 0.000 2.448 250 A HA 0.362 4.862 4.320 0.299 0.000 0.239 250 A C 1.074 178.602 177.584 -0.094 0.000 1.080 250 A CA 0.394 52.382 52.037 -0.082 0.000 0.779 250 A CB 0.349 19.320 19.000 -0.049 0.000 1.026 250 A HN 0.502 nan 8.150 nan 0.000 0.499 251 S N 0.701 116.340 115.700 -0.102 0.000 2.589 251 S HA 0.267 4.917 4.470 0.299 0.000 0.265 251 S C 1.127 175.698 174.600 -0.049 0.000 1.342 251 S CA 0.067 58.212 58.200 -0.092 0.000 1.005 251 S CB 0.122 63.269 63.200 -0.089 0.000 0.909 251 S HN 0.495 nan 8.310 nan 0.000 0.555 252 I N 1.127 121.675 120.570 -0.035 0.000 2.208 252 I HA -0.197 4.153 4.170 0.299 0.000 0.245 252 I C 2.653 178.763 176.117 -0.012 0.000 1.097 252 I CA 1.512 62.803 61.300 -0.016 0.000 1.363 252 I CB -0.635 37.360 38.000 -0.009 0.000 1.051 252 I HN 0.691 nan 8.210 nan 0.000 0.413 253 S N -0.042 115.648 115.700 -0.016 0.000 2.383 253 S HA -0.125 4.524 4.470 0.299 0.000 0.227 253 S C 2.195 176.794 174.600 -0.003 0.000 1.026 253 S CA 1.387 59.584 58.200 -0.006 0.000 0.981 253 S CB -0.080 63.115 63.200 -0.008 0.000 0.818 253 S HN 0.374 nan 8.310 nan 0.000 0.472 254 S N 1.521 117.211 115.700 -0.016 0.000 2.368 254 S HA -0.022 4.627 4.470 0.299 0.000 0.224 254 S C 1.812 176.404 174.600 -0.014 0.000 1.029 254 S CA 0.932 59.123 58.200 -0.016 0.000 0.988 254 S CB -0.160 63.022 63.200 -0.030 0.000 0.838 254 S HN 0.462 nan 8.310 nan 0.000 0.462 255 K N 0.801 121.192 120.400 -0.015 0.000 2.147 255 K HA -0.065 4.435 4.320 0.299 0.000 0.205 255 K C 2.300 178.897 176.600 -0.004 0.000 1.049 255 K CA 0.956 57.236 56.287 -0.011 0.000 0.936 255 K CB -0.119 32.376 32.500 -0.009 0.000 0.722 255 K HN 0.012 nan 8.250 nan 0.000 0.446 256 R N 1.740 122.243 120.500 0.005 0.000 2.096 256 R HA -0.037 4.482 4.340 0.299 0.000 0.235 256 R C 1.805 178.124 176.300 0.033 0.000 1.127 256 R CA 1.234 57.345 56.100 0.019 0.000 0.968 256 R CB -0.476 29.839 30.300 0.025 0.000 0.861 256 R HN 0.181 nan 8.270 nan 0.000 0.440 257 I N 0.014 120.601 120.570 0.028 0.000 2.179 257 I HA -0.261 4.089 4.170 0.299 0.000 0.242 257 I C 2.043 178.124 176.117 -0.060 0.000 1.088 257 I CA 0.922 62.238 61.300 0.027 0.000 1.357 257 I CB -0.427 37.579 38.000 0.009 0.000 1.051 257 I HN 0.184 nan 8.210 nan 0.000 0.409 258 L N 1.202 122.389 121.223 -0.059 0.000 2.012 258 L HA -0.265 4.254 4.340 0.299 0.000 0.210 258 L C 2.508 179.331 176.870 -0.077 0.000 1.073 258 L CA 2.050 56.842 54.840 -0.080 0.000 0.748 258 L CB -0.825 41.206 42.059 -0.047 0.000 0.891 258 L HN 0.308 nan 8.230 nan 0.000 0.431 259 E N -0.935 119.243 120.200 -0.036 0.000 2.085 259 E HA -0.268 4.261 4.350 0.299 0.000 0.194 259 E C 1.770 178.357 176.600 -0.021 0.000 0.994 259 E CA 1.489 57.873 56.400 -0.025 0.000 0.801 259 E CB -0.067 29.632 29.700 -0.001 0.000 0.743 259 E HN 0.581 nan 8.360 nan 0.000 0.453 260 N N 0.416 119.126 118.700 0.017 0.000 2.216 260 N HA -0.093 4.826 4.740 0.299 0.000 0.183 260 N C 1.988 177.527 175.510 0.048 0.000 1.017 260 N CA 0.745 53.853 53.050 0.097 0.000 0.861 260 N CB -0.217 38.422 38.487 0.254 0.000 0.986 260 N HN 0.229 nan 8.380 nan 0.000 0.428 261 L N 0.538 121.680 121.223 -0.135 0.000 2.056 261 L HA -0.064 4.456 4.340 0.299 0.000 0.207 261 L C 2.098 178.828 176.870 -0.234 0.000 1.078 261 L CA 0.807 55.498 54.840 -0.250 0.000 0.749 261 L CB -0.367 41.478 42.059 -0.357 0.000 0.901 261 L HN 0.082 nan 8.230 nan 0.000 0.433 262 I N -0.185 120.221 120.570 -0.273 0.000 2.163 262 I HA -0.337 4.013 4.170 0.299 0.000 0.243 262 I C 2.666 178.625 176.117 -0.263 0.000 1.085 262 I CA 1.578 62.615 61.300 -0.439 0.000 1.347 262 I CB -0.297 37.528 38.000 -0.292 0.000 1.044 262 I HN 0.352 nan 8.210 nan 0.000 0.408 263 E N 1.224 121.362 120.200 -0.102 0.000 2.051 263 E HA -0.235 4.295 4.350 0.299 0.000 0.192 263 E C 2.334 178.948 176.600 0.024 0.000 0.991 263 E CA 1.317 57.702 56.400 -0.024 0.000 0.799 263 E CB 0.132 29.840 29.700 0.014 0.000 0.748 263 E HN 0.321 nan 8.360 nan 0.000 0.449 264 I N 1.322 121.936 120.570 0.074 0.000 2.163 264 I HA -0.257 4.093 4.170 0.299 0.000 0.243 264 I C 2.610 178.851 176.117 0.208 0.000 1.085 264 I CA 1.413 62.838 61.300 0.209 0.000 1.347 264 I CB -1.563 36.568 38.000 0.217 0.000 1.044 264 I HN 0.192 nan 8.210 nan 0.000 0.408 265 A N 0.379 123.215 122.820 0.027 0.000 1.902 265 A HA -0.191 4.308 4.320 0.299 0.000 0.217 265 A C 2.212 179.866 177.584 0.115 0.000 1.181 265 A CA 1.430 53.493 52.037 0.043 0.000 0.623 265 A CB -0.449 18.443 19.000 -0.180 0.000 0.818 265 A HN 0.397 nan 8.150 nan 0.000 0.443 266 E N 0.088 120.318 120.200 0.050 0.000 2.072 266 E HA -0.168 4.361 4.350 0.299 0.000 0.191 266 E C 1.957 178.571 176.600 0.022 0.000 0.985 266 E CA 1.360 57.810 56.400 0.084 0.000 0.801 266 E CB -0.284 29.452 29.700 0.059 0.000 0.750 266 E HN 0.652 nan 8.360 nan 0.000 0.452 267 K N -0.444 119.936 120.400 -0.034 0.000 2.211 267 K HA -0.062 4.438 4.320 0.299 0.000 0.203 267 K C 1.260 177.603 176.600 -0.429 0.000 1.050 267 K CA 0.838 56.977 56.287 -0.247 0.000 0.945 267 K CB -0.011 32.283 32.500 -0.344 0.000 0.732 267 K HN 0.037 nan 8.250 nan 0.000 0.451 268 F N 0.234 120.201 119.950 0.029 0.000 2.654 268 F HA 0.117 4.824 4.527 0.299 0.000 0.303 268 F C -0.150 175.674 175.800 0.039 0.000 1.099 268 F CA -0.601 57.417 58.000 0.029 0.000 1.270 268 F CB 0.355 39.373 39.000 0.030 0.000 1.024 268 F HN -0.055 nan 8.300 nan 0.000 0.548 269 D N 1.827 122.320 120.400 0.155 0.000 2.689 269 D HA -0.236 4.583 4.640 0.299 0.000 0.237 269 D C -0.392 176.000 176.300 0.154 0.000 1.148 269 D CA 0.492 54.569 54.000 0.128 0.000 0.656 269 D CB -1.065 39.784 40.800 0.083 0.000 1.050 269 D HN 0.297 nan 8.370 nan 0.000 0.426 270 I N 0.927 121.612 120.570 0.191 0.000 2.336 270 I HA 0.183 4.533 4.170 0.299 0.000 0.292 270 I C 1.160 177.411 176.117 0.225 0.000 0.991 270 I CA -0.896 60.513 61.300 0.183 0.000 1.227 270 I CB 1.236 39.336 38.000 0.168 0.000 1.366 270 I HN -0.121 nan 8.210 nan 0.000 0.466 271 K N 6.065 126.564 120.400 0.164 0.000 2.436 271 K HA 0.208 4.707 4.320 0.299 0.000 0.275 271 K C -1.070 175.658 176.600 0.213 0.000 0.999 271 K CA 0.361 56.725 56.287 0.130 0.000 0.980 271 K CB 0.512 33.048 32.500 0.060 0.000 0.919 271 K HN 0.519 nan 8.250 nan 0.000 0.484 272 Y N -1.575 118.737 120.300 0.020 0.000 2.656 272 Y HA 0.343 5.073 4.550 0.299 0.000 0.334 272 Y C -1.192 174.712 175.900 0.008 0.000 1.179 272 Y CA -1.213 56.893 58.100 0.010 0.000 1.050 272 Y CB 1.091 39.556 38.460 0.008 0.000 1.308 272 Y HN 0.526 nan 8.280 nan 0.000 0.456 276 V N 1.642 121.568 119.914 0.021 0.000 2.814 276 V HA 0.184 4.483 4.120 0.299 0.000 0.307 276 V C 0.473 176.589 176.094 0.037 0.000 1.089 276 V CA -0.078 62.236 62.300 0.023 0.000 1.212 276 V CB -0.067 31.771 31.823 0.025 0.000 0.912 276 V HN 0.568 nan 8.190 nan 0.000 0.497 277 L N 3.484 124.731 121.223 0.041 0.000 2.467 277 L HA 0.246 4.765 4.340 0.299 0.000 0.270 277 L C 1.018 177.929 176.870 0.070 0.000 1.205 277 L CA -0.190 54.676 54.840 0.043 0.000 0.828 277 L CB 0.319 42.399 42.059 0.034 0.000 1.101 277 L HN 0.809 nan 8.230 nan 0.000 0.479 278 T N 2.303 116.891 114.554 0.057 0.000 2.817 278 T HA 0.070 4.599 4.350 0.299 0.000 0.295 278 T C -0.211 174.548 174.700 0.099 0.000 0.958 278 T CA -0.125 62.022 62.100 0.078 0.000 1.157 278 T CB -0.123 68.772 68.868 0.044 0.000 0.898 278 T HN 0.246 nan 8.240 nan 0.000 0.536 279 F N 2.735 122.692 119.950 0.012 0.000 2.484 279 F HA 0.512 5.219 4.527 0.300 0.000 0.360 279 F C 0.909 176.717 175.800 0.013 0.000 1.101 279 F CA -0.430 57.578 58.000 0.013 0.000 1.251 279 F CB 0.535 39.544 39.000 0.015 0.000 1.132 279 F HN 0.584 nan 8.300 nan 0.000 0.570 280 G N 3.003 111.275 108.800 -0.881 0.000 4.530 280 G HA2 0.469 4.608 3.960 0.299 0.000 0.284 280 G HA3 0.469 4.608 3.960 0.299 0.000 0.284 280 G C 0.234 174.686 174.900 -0.747 0.000 1.008 280 G CA 0.196 44.917 45.100 -0.632 0.000 0.770 280 G HN 1.453 nan 8.290 nan 0.000 0.424 281 G N -0.080 107.869 108.800 -1.419 0.000 2.660 281 G HA2 0.189 4.328 3.960 0.299 0.000 0.215 281 G HA3 0.189 4.328 3.960 0.299 0.000 0.215 281 G C 0.472 175.204 174.900 -0.281 0.000 1.345 281 G CA 0.417 45.149 45.100 -0.613 0.000 0.877 281 G HN 1.412 nan 8.290 nan 0.000 0.549 282 T N -2.451 112.057 114.554 -0.075 0.000 3.262 282 T HA 0.406 4.936 4.350 0.299 0.000 0.300 282 T C 0.396 175.098 174.700 0.003 0.000 0.959 282 T CA 0.812 62.909 62.100 -0.004 0.000 0.936 282 T CB -0.195 68.705 68.868 0.053 0.000 1.169 282 T HN 1.517 nan 8.240 nan 0.000 0.532 283 N N 1.809 120.505 118.700 -0.007 0.000 2.491 283 N HA 0.700 5.620 4.740 0.299 0.000 0.279 283 N C 0.255 175.774 175.510 0.017 0.000 1.236 283 N CA -0.469 52.581 53.050 0.001 0.000 0.982 283 N CB 0.623 39.109 38.487 -0.000 0.000 1.194 283 N HN 0.232 nan 8.380 nan 0.000 0.582 287 Y N 1.668 121.935 120.300 -0.055 0.000 2.145 287 Y HA -0.086 4.644 4.550 0.299 0.000 0.286 287 Y C 2.858 178.736 175.900 -0.036 0.000 1.145 287 Y CA 2.884 60.958 58.100 -0.043 0.000 1.148 287 Y CB 0.025 38.465 38.460 -0.033 0.000 0.981 287 Y HN 0.319 nan 8.280 nan 0.000 0.507 288 Q N 0.281 120.142 119.800 0.102 0.000 2.061 288 Q HA -0.249 4.271 4.340 0.299 0.000 0.204 288 Q C 2.358 178.316 176.000 -0.072 0.000 0.984 288 Q CA 1.880 57.694 55.803 0.018 0.000 0.846 288 Q CB -0.246 28.523 28.738 0.050 0.000 0.902 288 Q HN 0.461 nan 8.270 nan 0.000 0.421 289 R N -0.208 120.257 120.500 -0.058 0.000 2.105 289 R HA -0.126 4.394 4.340 0.299 0.000 0.239 289 R C 2.443 178.683 176.300 -0.100 0.000 1.135 289 R CA 1.847 57.904 56.100 -0.071 0.000 0.967 289 R CB -0.396 29.869 30.300 -0.060 0.000 0.861 289 R HN 0.533 nan 8.270 nan 0.000 0.442 290 T N -2.035 112.433 114.554 -0.142 0.000 3.055 290 T HA -0.006 4.524 4.350 0.299 0.000 0.265 290 T C 1.558 176.158 174.700 -0.166 0.000 1.111 290 T CA 0.552 62.561 62.100 -0.153 0.000 1.118 290 T CB 0.023 68.782 68.868 -0.182 0.000 0.909 290 T HN 0.213 nan 8.240 nan 0.000 0.501 291 R N 1.330 121.714 120.500 -0.194 0.000 2.393 291 R HA 0.279 4.799 4.340 0.299 0.000 0.244 291 R C 0.700 176.941 176.300 -0.099 0.000 0.920 291 R CA -0.021 55.979 56.100 -0.167 0.000 1.076 291 R CB 0.286 30.449 30.300 -0.227 0.000 1.119 291 R HN 0.757 nan 8.270 nan 0.000 0.524 292 E N -0.379 119.770 120.200 -0.086 0.000 2.370 292 E HA 0.613 5.143 4.350 0.299 0.000 0.259 292 E C 0.150 176.713 176.600 -0.061 0.000 0.947 292 E CA -0.719 55.644 56.400 -0.062 0.000 0.809 292 E CB 1.373 31.042 29.700 -0.051 0.000 1.300 292 E HN -0.010 nan 8.360 nan 0.000 0.419 293 G N 0.223 108.990 108.800 -0.054 0.000 2.593 293 G HA2 -0.233 3.907 3.960 0.299 0.000 0.237 293 G HA3 -0.233 3.907 3.960 0.299 0.000 0.237 293 G C -0.484 174.388 174.900 -0.047 0.000 1.312 293 G CA -0.151 44.916 45.100 -0.055 0.000 0.896 293 G HN 0.591 nan 8.290 nan 0.000 0.574 294 I N 2.460 123.004 120.570 -0.043 0.000 2.353 294 I HA 0.344 4.693 4.170 0.299 0.000 0.293 294 I C -1.877 174.227 176.117 -0.022 0.000 0.992 294 I CA -1.961 59.322 61.300 -0.028 0.000 1.268 294 I CB 1.845 39.832 38.000 -0.022 0.000 1.387 294 I HN 0.202 nan 8.210 nan 0.000 0.478 295 P HA -0.005 nan 4.420 nan 0.000 0.262 295 P C -0.863 176.438 177.300 0.001 0.000 1.182 295 P CA 0.175 63.269 63.100 -0.010 0.000 0.761 295 P CB 0.439 32.140 31.700 0.001 0.000 0.795 296 S N 1.759 117.455 115.700 -0.007 0.000 2.564 296 S HA 0.917 5.566 4.470 0.299 0.000 0.274 296 S C -1.231 173.362 174.600 -0.011 0.000 1.124 296 S CA -0.748 57.451 58.200 -0.002 0.000 0.869 296 S CB 2.224 65.422 63.200 -0.003 0.000 1.105 296 S HN 0.528 nan 8.310 nan 0.000 0.472 297 A N 0.947 123.760 122.820 -0.013 0.000 2.593 297 A HA 0.924 5.424 4.320 0.299 0.000 0.290 297 A C -0.742 176.829 177.584 -0.021 0.000 1.126 297 A CA -0.875 51.145 52.037 -0.028 0.000 0.695 297 A CB 1.465 20.430 19.000 -0.057 0.000 1.290 297 A HN 0.909 nan 8.150 nan 0.000 0.414 298 T N 0.529 115.069 114.554 -0.022 0.000 2.861 298 T HA 0.592 5.121 4.350 0.299 0.000 0.287 298 T C -1.142 173.544 174.700 -0.024 0.000 1.003 298 T CA -0.340 61.753 62.100 -0.012 0.000 0.977 298 T CB 1.440 70.312 68.868 0.007 0.000 0.996 298 T HN 0.676 nan 8.240 nan 0.000 0.448 299 V N 2.868 122.766 119.914 -0.026 0.000 2.444 299 V HA 0.634 4.934 4.120 0.299 0.000 0.294 299 V C -0.273 175.812 176.094 -0.015 0.000 1.022 299 V CA -0.621 61.662 62.300 -0.028 0.000 0.850 299 V CB 1.798 33.591 31.823 -0.050 0.000 0.992 299 V HN 0.976 nan 8.190 nan 0.000 0.426 300 S N 5.148 120.844 115.700 -0.006 0.000 2.526 300 S HA 0.661 5.311 4.470 0.299 0.000 0.293 300 S C -0.617 173.976 174.600 -0.010 0.000 1.092 300 S CA -0.578 57.618 58.200 -0.006 0.000 0.980 300 S CB 1.755 64.956 63.200 0.001 0.000 1.048 300 S HN 0.463 nan 8.310 nan 0.000 0.483 301 I N 3.515 124.074 120.570 -0.018 0.000 2.352 301 I HA 0.316 4.666 4.170 0.299 0.000 0.290 301 I C -2.426 173.672 176.117 -0.032 0.000 1.036 301 I CA -2.928 58.357 61.300 -0.025 0.000 1.336 301 I CB 0.253 38.236 38.000 -0.028 0.000 1.407 301 I HN 0.241 nan 8.210 nan 0.000 0.497 302 P HA 0.150 nan 4.420 nan 0.000 0.267 302 P C -0.683 176.575 177.300 -0.070 0.000 1.205 302 P CA 0.236 63.304 63.100 -0.052 0.000 0.765 302 P CB 0.503 32.173 31.700 -0.051 0.000 0.828 303 T N 3.713 118.212 114.554 -0.093 0.000 2.991 303 T HA 0.366 4.896 4.350 0.299 0.000 0.303 303 T C -0.217 174.366 174.700 -0.194 0.000 1.015 303 T CA -0.818 61.214 62.100 -0.113 0.000 1.007 303 T CB 1.278 70.100 68.868 -0.078 0.000 1.034 303 T HN 0.199 nan 8.240 nan 0.000 0.446 304 R N 1.471 121.789 120.500 -0.303 0.000 2.500 304 R HA 0.413 4.932 4.340 0.299 0.000 0.275 304 R C -0.452 175.521 176.300 -0.545 0.000 1.051 304 R CA -0.654 55.057 56.100 -0.649 0.000 1.088 304 R CB 0.285 29.899 30.300 -1.145 0.000 1.063 304 R HN 0.768 nan 8.270 nan 0.000 0.511 305 Y N -2.105 118.174 120.300 -0.035 0.000 3.790 305 Y HA -0.210 4.522 4.550 0.304 0.000 0.226 305 Y C -0.115 175.765 175.900 -0.033 0.000 1.257 305 Y CA -0.462 57.621 58.100 -0.029 0.000 1.765 305 Y CB -2.623 35.819 38.460 -0.030 0.000 1.552 305 Y HN 0.274 nan 8.280 nan 0.000 0.650 306 V N 2.409 122.303 119.914 -0.033 0.000 2.673 306 V HA -0.009 4.291 4.120 0.299 0.000 0.303 306 V C 1.338 177.377 176.094 -0.092 0.000 1.046 306 V CA 0.967 63.176 62.300 -0.152 0.000 1.126 306 V CB 0.430 32.050 31.823 -0.338 0.000 0.934 306 V HN 0.765 nan 8.190 nan 0.000 0.487 307 H N 0.819 119.977 119.070 0.146 0.000 3.428 307 H HA -0.137 4.595 4.556 0.293 0.000 0.204 307 H C 0.879 176.354 175.328 0.245 0.000 1.078 307 H CA 0.794 56.956 56.048 0.189 0.000 1.183 307 H CB -1.748 28.107 29.762 0.156 0.000 1.132 307 H HN 0.852 nan 8.280 nan 0.000 0.323 308 S N 0.148 116.000 115.700 0.252 0.000 2.730 308 S HA 0.529 5.178 4.470 0.299 0.000 0.284 308 S C -1.615 172.909 174.600 -0.126 0.000 1.153 308 S CA -0.852 57.399 58.200 0.084 0.000 0.995 308 S CB 2.930 66.153 63.200 0.039 0.000 1.058 308 S HN -0.113 nan 8.310 nan 0.000 0.552 309 P HA 0.204 nan 4.420 nan 0.000 0.242 309 P C -0.138 177.028 177.300 -0.223 0.000 1.197 309 P CA 0.315 63.006 63.100 -0.680 0.000 0.765 309 P CB -0.046 31.119 31.700 -0.891 0.000 0.936 310 S N -0.379 115.250 115.700 -0.119 0.000 2.327 310 S HA 0.182 4.831 4.470 0.299 0.000 0.203 310 S C 0.207 174.861 174.600 0.089 0.000 1.326 310 S CA -0.528 57.647 58.200 -0.042 0.000 1.248 310 S CB 0.191 63.329 63.200 -0.104 0.000 1.199 310 S HN 0.118 nan 8.310 nan 0.000 0.422 314 A N 3.300 126.055 122.820 -0.108 0.000 2.260 314 A HA 0.868 5.368 4.320 0.299 0.000 0.314 314 A C -2.090 175.367 177.584 -0.213 0.000 1.257 314 A CA -1.599 50.352 52.037 -0.143 0.000 0.871 314 A CB 0.271 19.221 19.000 -0.082 0.000 1.166 314 A HN 0.700 nan 8.150 nan 0.000 0.522 315 P HA -0.186 nan 4.420 nan 0.000 0.218 315 P C 0.887 178.034 177.300 -0.255 0.000 1.148 315 P CA 1.561 64.370 63.100 -0.486 0.000 0.822 315 P CB 0.124 31.283 31.700 -0.901 0.000 0.784 316 D N -0.552 119.782 120.400 -0.110 0.000 2.182 316 D HA -0.202 4.618 4.640 0.299 0.000 0.201 316 D C 1.109 177.393 176.300 -0.028 0.000 0.986 316 D CA 1.115 55.106 54.000 -0.016 0.000 0.847 316 D CB -0.943 39.886 40.800 0.048 0.000 0.942 316 D HN 0.164 nan 8.370 nan 0.000 0.467 317 D N 0.761 121.131 120.400 -0.050 0.000 2.144 317 D HA -0.083 4.736 4.640 0.299 0.000 0.200 317 D C 2.429 178.699 176.300 -0.050 0.000 0.978 317 D CA 0.504 54.484 54.000 -0.034 0.000 0.833 317 D CB -0.048 40.729 40.800 -0.039 0.000 0.961 317 D HN 0.186 nan 8.370 nan 0.000 0.470 318 V N 1.417 121.278 119.914 -0.089 0.000 2.307 318 V HA -0.185 4.115 4.120 0.299 0.000 0.245 318 V C 2.345 178.350 176.094 -0.148 0.000 1.045 318 V CA 1.468 63.705 62.300 -0.105 0.000 1.024 318 V CB -0.421 31.338 31.823 -0.106 0.000 0.651 318 V HN 0.167 nan 8.190 nan 0.000 0.449 319 E N 0.451 120.550 120.200 -0.168 0.000 2.077 319 E HA -0.204 4.326 4.350 0.299 0.000 0.193 319 E C 2.344 178.913 176.600 -0.052 0.000 0.989 319 E CA 1.338 57.614 56.400 -0.207 0.000 0.800 319 E CB -0.310 29.260 29.700 -0.217 0.000 0.746 319 E HN 0.589 nan 8.360 nan 0.000 0.452 320 A N 1.013 123.843 122.820 0.016 0.000 1.933 320 A HA -0.174 4.326 4.320 0.299 0.000 0.218 320 A C 2.381 179.985 177.584 0.034 0.000 1.175 320 A CA 1.864 53.946 52.037 0.076 0.000 0.628 320 A CB -0.809 18.238 19.000 0.080 0.000 0.814 320 A HN 0.173 nan 8.150 nan 0.000 0.444 321 T N -0.293 114.253 114.554 -0.014 0.000 2.708 321 T HA -0.119 4.411 4.350 0.299 0.000 0.266 321 T C 1.891 176.562 174.700 -0.048 0.000 1.037 321 T CA 1.587 63.669 62.100 -0.029 0.000 1.146 321 T CB -0.469 68.375 68.868 -0.041 0.000 0.865 321 T HN 0.164 nan 8.240 nan 0.000 0.435 322 V N 2.194 122.046 119.914 -0.103 0.000 2.295 322 V HA -0.190 4.109 4.120 0.299 0.000 0.246 322 V C 2.390 178.466 176.094 -0.031 0.000 1.049 322 V CA 1.817 64.038 62.300 -0.132 0.000 1.024 322 V CB -0.621 30.980 31.823 -0.369 0.000 0.648 322 V HN 0.416 nan 8.190 nan 0.000 0.447 323 D N -0.111 120.314 120.400 0.041 0.000 2.123 323 D HA -0.159 4.661 4.640 0.299 0.000 0.196 323 D C 1.976 178.280 176.300 0.005 0.000 0.992 323 D CA 1.236 55.292 54.000 0.093 0.000 0.833 323 D CB -0.388 40.523 40.800 0.184 0.000 0.954 323 D HN 0.352 nan 8.370 nan 0.000 0.455 324 L N 0.620 121.850 121.223 0.012 0.000 2.012 324 L HA -0.126 4.393 4.340 0.299 0.000 0.210 324 L C 2.148 179.021 176.870 0.005 0.000 1.073 324 L CA 1.478 56.317 54.840 -0.001 0.000 0.748 324 L CB -0.610 41.445 42.059 -0.006 0.000 0.891 324 L HN 0.014 nan 8.230 nan 0.000 0.431 325 L N -1.163 120.060 121.223 0.001 0.000 2.056 325 L HA -0.193 4.327 4.340 0.299 0.000 0.207 325 L C 2.514 179.404 176.870 0.033 0.000 1.078 325 L CA 1.262 56.122 54.840 0.032 0.000 0.749 325 L CB -0.436 41.624 42.059 0.002 0.000 0.901 325 L HN 0.261 nan 8.230 nan 0.000 0.433 326 I N -0.430 120.133 120.570 -0.012 0.000 2.226 326 I HA -0.287 4.063 4.170 0.299 0.000 0.245 326 I C 2.721 178.795 176.117 -0.073 0.000 1.100 326 I CA 1.308 62.584 61.300 -0.040 0.000 1.374 326 I CB -0.232 37.752 38.000 -0.025 0.000 1.057 326 I HN 0.199 nan 8.210 nan 0.000 0.413 327 R N -0.502 119.930 120.500 -0.114 0.000 2.075 327 R HA -0.194 4.326 4.340 0.299 0.000 0.232 327 R C 2.361 178.631 176.300 -0.050 0.000 1.126 327 R CA 1.465 57.440 56.100 -0.208 0.000 0.963 327 R CB -0.488 29.508 30.300 -0.507 0.000 0.858 327 R HN 0.313 nan 8.270 nan 0.000 0.435 328 Y N 1.014 121.259 120.300 -0.092 0.000 2.200 328 Y HA -0.106 4.624 4.550 0.300 0.000 0.290 328 Y C 1.556 177.430 175.900 -0.044 0.000 1.137 328 Y CA 1.458 59.531 58.100 -0.046 0.000 1.163 328 Y CB 0.082 38.519 38.460 -0.040 0.000 0.988 328 Y HN -0.060 nan 8.280 nan 0.000 0.518 329 L N -0.520 120.667 121.223 -0.059 0.000 2.585 329 L HA 0.269 4.789 4.340 0.299 0.000 0.226 329 L C 1.490 178.284 176.870 -0.126 0.000 1.113 329 L CA 0.051 54.813 54.840 -0.130 0.000 0.876 329 L CB -0.429 41.604 42.059 -0.042 0.000 1.072 329 L HN 0.185 nan 8.230 nan 0.000 0.468 330 G N -0.232 108.504 108.800 -0.106 0.000 2.525 330 G HA2 0.556 4.696 3.960 0.299 0.000 0.287 330 G HA3 0.556 4.696 3.960 0.299 0.000 0.287 330 G C 0.185 175.036 174.900 -0.081 0.000 1.350 330 G CA 0.060 45.107 45.100 -0.089 0.000 1.039 330 G HN 0.183 nan 8.290 nan 0.000 0.513 331 A N 0.000 122.786 122.820 -0.057 0.000 2.254 331 A HA 0.000 4.500 4.320 0.299 0.000 0.244 331 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 331 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 331 A HN 0.000 nan 8.150 nan 0.000 0.486