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 1r2s_1_D DATA FIRST_RESID 2 DATA SEQUENCE PSRKFFVGGN WKMNGRKKNL GELITTLNAA KVPADTEVVC APPTAYIDFA DATA SEQUENCE RQKLDPKIAV AAQNCYKVTN GAFTGEISPG MIKDCGATWV VLGHSERRHV DATA SEQUENCE FGESDELIGQ KVAHALSEGL GVIACIGEKL DEREAGITEK VVFEQTKVIA DATA SEQUENCE DNVKDWSKVV LAYEPVWAIG TGKTATPQQA QEVHEKLRGW LKSNVSDAVA DATA SEQUENCE QSTRIIYGGS VTGATCKELA SQPDVDGFLV GGASLKPEFV DIINAKQ 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.320 177.300 0.033 0.000 1.155 2 P CA 0.000 63.117 63.100 0.028 0.000 0.800 2 P CB 0.000 31.719 31.700 0.031 0.000 0.726 3 S N 2.198 117.919 115.700 0.035 0.000 2.569 3 S HA 0.325 4.792 4.470 -0.005 0.000 0.274 3 S C 0.227 174.863 174.600 0.060 0.000 1.353 3 S CA -0.399 57.827 58.200 0.044 0.000 1.023 3 S CB 0.942 64.167 63.200 0.041 0.000 0.876 3 S HN 0.365 nan 8.310 nan 0.000 0.540 4 R N 0.855 121.398 120.500 0.073 0.000 2.297 4 R HA 0.320 4.657 4.340 -0.005 0.000 0.308 4 R C -0.148 176.228 176.300 0.126 0.000 1.029 4 R CA -0.683 55.472 56.100 0.092 0.000 0.929 4 R CB 0.778 31.131 30.300 0.088 0.000 1.046 4 R HN 0.652 nan 8.270 nan 0.000 0.461 5 K N 2.620 123.103 120.400 0.138 0.000 2.451 5 K HA -0.025 4.292 4.320 -0.005 0.000 0.280 5 K C -0.529 176.207 176.600 0.227 0.000 1.020 5 K CA -0.035 56.356 56.287 0.172 0.000 1.008 5 K CB 0.328 32.929 32.500 0.167 0.000 0.917 5 K HN 0.321 nan 8.250 nan 0.000 0.478 6 F N 5.158 125.149 119.950 0.067 0.000 2.578 6 F HA 0.149 4.672 4.527 -0.007 0.000 0.376 6 F C -0.598 175.264 175.800 0.104 0.000 1.085 6 F CA 0.041 58.074 58.000 0.055 0.000 1.260 6 F CB 0.169 39.172 39.000 0.005 0.000 1.095 6 F HN 0.414 nan 8.300 nan 0.000 0.573 7 F N 6.378 125.999 119.950 -0.547 0.000 2.493 7 F HA 0.624 5.148 4.527 -0.006 0.000 0.329 7 F C -1.524 173.977 175.800 -0.498 0.000 1.126 7 F CA -0.784 56.981 58.000 -0.393 0.000 0.937 7 F CB 1.185 40.021 39.000 -0.274 0.000 1.146 7 F HN 0.112 nan 8.300 nan 0.000 0.442 8 V N 5.401 124.909 119.914 -0.676 0.000 2.443 8 V HA 0.667 4.783 4.120 -0.005 0.000 0.293 8 V C 0.007 175.864 176.094 -0.395 0.000 1.021 8 V CA -0.659 61.421 62.300 -0.366 0.000 0.848 8 V CB 1.358 33.047 31.823 -0.222 0.000 0.998 8 V HN 0.955 nan 8.190 nan 0.000 0.424 9 G N 2.468 111.184 108.800 -0.142 0.000 2.470 9 G HA2 0.620 4.577 3.960 -0.005 0.000 0.320 9 G HA3 0.620 4.577 3.960 -0.005 0.000 0.320 9 G C -0.133 174.841 174.900 0.123 0.000 1.245 9 G CA -0.563 44.488 45.100 -0.082 0.000 0.935 9 G HN 0.973 nan 8.290 nan 0.000 0.476 10 G N 0.943 109.760 108.800 0.028 0.000 2.468 10 G HA2 0.369 4.325 3.960 -0.005 0.000 0.320 10 G HA3 0.369 4.325 3.960 -0.005 0.000 0.320 10 G C -0.444 174.356 174.900 -0.166 0.000 1.137 10 G CA -0.601 44.426 45.100 -0.122 0.000 0.984 10 G HN 0.524 nan 8.290 nan 0.000 0.462 11 N N 2.523 121.201 118.700 -0.037 0.000 2.469 11 N HA 0.107 4.844 4.740 -0.005 0.000 0.239 11 N C 0.618 176.188 175.510 0.100 0.000 1.053 11 N CA -1.068 51.954 53.050 -0.046 0.000 0.937 11 N CB 0.444 38.914 38.487 -0.028 0.000 1.163 11 N HN 0.502 nan 8.380 nan 0.000 0.509 12 W N 3.798 125.034 121.300 -0.107 0.000 2.825 12 W HA 0.102 4.759 4.660 -0.005 0.000 0.243 12 W C 1.105 177.586 176.519 -0.063 0.000 1.293 12 W CA -0.361 56.927 57.345 -0.095 0.000 1.403 12 W CB -0.768 28.645 29.460 -0.079 0.000 1.134 12 W HN 0.531 nan 8.180 nan 0.000 0.666 13 K N -0.988 119.483 120.400 0.119 0.000 2.086 13 K HA -0.339 3.978 4.320 -0.005 0.000 0.169 13 K C 0.531 177.184 176.600 0.088 0.000 1.526 13 K CA 1.511 57.825 56.287 0.046 0.000 0.602 13 K CB -1.455 31.059 32.500 0.022 0.000 0.605 13 K HN 0.036 nan 8.250 nan 0.000 0.921 14 M N 2.578 122.219 119.600 0.069 0.000 3.512 14 M HA 0.116 4.592 4.480 -0.005 0.000 0.231 14 M C -1.185 175.162 176.300 0.078 0.000 1.345 14 M CA 0.018 55.365 55.300 0.078 0.000 1.504 14 M CB -0.295 32.342 32.600 0.062 0.000 1.074 14 M HN 0.270 nan 8.290 nan 0.000 0.615 15 N N 1.362 120.120 118.700 0.098 0.000 2.235 15 N HA 0.738 5.474 4.740 -0.005 0.000 0.293 15 N C -0.747 174.780 175.510 0.028 0.000 1.083 15 N CA -0.086 52.991 53.050 0.045 0.000 0.801 15 N CB 2.287 40.773 38.487 -0.002 0.000 1.559 15 N HN 0.636 nan 8.380 nan 0.000 0.472 16 G N 1.156 109.941 108.800 -0.025 0.000 2.650 16 G HA2 -0.107 3.850 3.960 -0.005 0.000 0.686 16 G HA3 -0.107 3.850 3.960 -0.005 0.000 0.686 16 G C -1.249 173.588 174.900 -0.105 0.000 1.205 16 G CA -0.875 44.158 45.100 -0.113 0.000 0.781 16 G HN 0.439 nan 8.290 nan 0.000 0.648 17 R N 0.313 120.696 120.500 -0.195 0.000 2.939 17 R HA 0.554 4.891 4.340 -0.005 0.000 0.254 17 R C 1.508 177.533 176.300 -0.458 0.000 1.123 17 R CA -0.928 55.033 56.100 -0.232 0.000 1.020 17 R CB 0.690 30.935 30.300 -0.093 0.000 1.206 17 R HN 0.633 nan 8.270 nan 0.000 0.491 18 K N 0.978 121.076 120.400 -0.503 0.000 2.160 18 K HA -0.175 4.142 4.320 -0.005 0.000 0.206 18 K C 1.720 178.177 176.600 -0.238 0.000 1.047 18 K CA 1.613 57.522 56.287 -0.629 0.000 0.930 18 K CB 0.151 32.314 32.500 -0.562 0.000 0.720 18 K HN 0.284 nan 8.250 nan 0.000 0.450 19 K N 0.883 121.190 120.400 -0.155 0.000 1.991 19 K HA -0.121 4.195 4.320 -0.005 0.000 0.207 19 K C 1.753 178.311 176.600 -0.070 0.000 1.045 19 K CA 1.630 57.875 56.287 -0.070 0.000 0.937 19 K CB -0.071 32.394 32.500 -0.059 0.000 0.720 19 K HN 0.198 nan 8.250 nan 0.000 0.438 20 N N 1.252 119.885 118.700 -0.112 0.000 2.396 20 N HA -0.147 4.590 4.740 -0.005 0.000 0.180 20 N C 1.748 177.155 175.510 -0.171 0.000 1.028 20 N CA 0.988 53.962 53.050 -0.127 0.000 0.893 20 N CB -0.474 37.933 38.487 -0.133 0.000 0.967 20 N HN 0.255 nan 8.380 nan 0.000 0.440 21 L N -0.152 120.958 121.223 -0.188 0.000 2.179 21 L HA 0.130 4.467 4.340 -0.005 0.000 0.208 21 L C 2.549 179.407 176.870 -0.020 0.000 1.096 21 L CA 1.019 55.739 54.840 -0.199 0.000 0.779 21 L CB -0.652 41.302 42.059 -0.176 0.000 0.922 21 L HN 0.279 nan 8.230 nan 0.000 0.443 22 G N -0.241 108.612 108.800 0.089 0.000 2.422 22 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.218 22 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.218 22 G C 1.438 176.347 174.900 0.015 0.000 1.140 22 G CA 0.379 45.547 45.100 0.114 0.000 0.775 22 G HN 0.378 nan 8.290 nan 0.000 0.545 23 E N -0.436 119.751 120.200 -0.022 0.000 2.028 23 E HA -0.035 4.312 4.350 -0.005 0.000 0.190 23 E C 2.345 178.911 176.600 -0.057 0.000 0.984 23 E CA 0.527 56.904 56.400 -0.038 0.000 0.800 23 E CB -0.199 29.470 29.700 -0.051 0.000 0.758 23 E HN 0.286 nan 8.360 nan 0.000 0.448 24 L N 1.356 122.510 121.223 -0.114 0.000 2.081 24 L HA -0.206 4.131 4.340 -0.005 0.000 0.212 24 L C 1.979 178.816 176.870 -0.056 0.000 1.080 24 L CA 1.606 56.358 54.840 -0.147 0.000 0.754 24 L CB -0.266 41.583 42.059 -0.350 0.000 0.893 24 L HN 0.155 nan 8.230 nan 0.000 0.433 25 I N -1.422 119.135 120.570 -0.022 0.000 2.315 25 I HA -0.273 3.894 4.170 -0.005 0.000 0.248 25 I C 2.171 178.304 176.117 0.026 0.000 1.117 25 I CA 1.537 62.863 61.300 0.043 0.000 1.404 25 I CB -0.502 37.518 38.000 0.033 0.000 1.071 25 I HN 0.241 nan 8.210 nan 0.000 0.419 26 T N -0.136 114.420 114.554 0.005 0.000 2.833 26 T HA -0.153 4.194 4.350 -0.005 0.000 0.269 26 T C 1.889 176.598 174.700 0.015 0.000 1.054 26 T CA 1.835 63.939 62.100 0.005 0.000 1.135 26 T CB -0.194 68.673 68.868 -0.001 0.000 0.869 26 T HN 0.355 nan 8.240 nan 0.000 0.466 27 T N 2.179 116.742 114.554 0.015 0.000 2.737 27 T HA 0.084 4.431 4.350 -0.005 0.000 0.265 27 T C 1.947 176.678 174.700 0.052 0.000 1.038 27 T CA 0.827 62.943 62.100 0.026 0.000 1.144 27 T CB -0.335 68.544 68.868 0.018 0.000 0.866 27 T HN 0.269 nan 8.240 nan 0.000 0.434 28 L N 1.109 122.378 121.223 0.078 0.000 2.056 28 L HA -0.078 4.259 4.340 -0.005 0.000 0.207 28 L C 2.505 179.422 176.870 0.077 0.000 1.078 28 L CA 0.897 55.805 54.840 0.114 0.000 0.749 28 L CB -0.661 41.502 42.059 0.173 0.000 0.901 28 L HN 0.156 nan 8.230 nan 0.000 0.433 29 N N 0.389 119.122 118.700 0.056 0.000 2.205 29 N HA -0.157 4.580 4.740 -0.005 0.000 0.186 29 N C 1.786 177.314 175.510 0.029 0.000 1.015 29 N CA 1.475 54.547 53.050 0.037 0.000 0.862 29 N CB -0.200 38.300 38.487 0.022 0.000 0.986 29 N HN 0.349 nan 8.380 nan 0.000 0.429 30 A N 0.252 123.089 122.820 0.029 0.000 1.970 30 A HA 0.341 4.658 4.320 -0.005 0.000 0.216 30 A C 1.151 178.750 177.584 0.024 0.000 1.170 30 A CA 0.619 52.669 52.037 0.022 0.000 0.645 30 A CB -0.520 18.491 19.000 0.019 0.000 0.816 30 A HN 0.276 nan 8.150 nan 0.000 0.447 31 A N 0.477 123.316 122.820 0.032 0.000 2.477 31 A HA 0.370 4.687 4.320 -0.005 0.000 0.246 31 A C 0.496 178.094 177.584 0.022 0.000 1.078 31 A CA -0.166 51.888 52.037 0.028 0.000 0.770 31 A CB 0.055 19.079 19.000 0.038 0.000 1.011 31 A HN 0.330 nan 8.150 nan 0.000 0.494 32 K N 2.783 123.191 120.400 0.014 0.000 2.276 32 K HA 0.382 4.699 4.320 -0.005 0.000 0.285 32 K C -1.132 175.474 176.600 0.009 0.000 1.062 32 K CA -0.212 56.082 56.287 0.012 0.000 0.918 32 K CB 0.667 33.172 32.500 0.008 0.000 1.055 32 K HN 0.424 nan 8.250 nan 0.000 0.477 33 V N 7.560 127.481 119.914 0.012 0.000 2.364 33 V HA 0.174 4.291 4.120 -0.005 0.000 0.272 33 V C -1.935 174.168 176.094 0.015 0.000 1.036 33 V CA -1.777 60.529 62.300 0.011 0.000 0.880 33 V CB 0.867 32.699 31.823 0.015 0.000 0.991 33 V HN 0.791 nan 8.190 nan 0.000 0.460 34 P HA 0.055 nan 4.420 nan 0.000 0.266 34 P C 0.847 178.164 177.300 0.028 0.000 1.193 34 P CA 0.194 63.304 63.100 0.016 0.000 0.770 34 P CB 0.669 32.377 31.700 0.013 0.000 0.836 35 A N 2.492 125.326 122.820 0.024 0.000 1.892 35 A HA -0.189 4.128 4.320 -0.005 0.000 0.218 35 A C 1.101 178.712 177.584 0.046 0.000 1.188 35 A CA 1.813 53.868 52.037 0.030 0.000 0.631 35 A CB -0.874 18.140 19.000 0.023 0.000 0.822 35 A HN 0.539 nan 8.150 nan 0.000 0.447 36 D N 0.299 120.730 120.400 0.051 0.000 3.071 36 D HA 0.279 4.916 4.640 -0.005 0.000 0.259 36 D C -0.754 175.619 176.300 0.122 0.000 1.331 36 D CA 0.350 54.397 54.000 0.078 0.000 0.861 36 D CB 0.126 40.966 40.800 0.066 0.000 1.059 36 D HN 0.204 nan 8.370 nan 0.000 0.486 37 T N -0.072 114.547 114.554 0.109 0.000 2.921 37 T HA 0.293 4.640 4.350 -0.005 0.000 0.297 37 T C -0.350 174.385 174.700 0.058 0.000 1.013 37 T CA -0.711 61.469 62.100 0.133 0.000 0.990 37 T CB 2.544 71.502 68.868 0.150 0.000 1.023 37 T HN -0.052 nan 8.240 nan 0.000 0.447 38 E N 2.329 122.535 120.200 0.011 0.000 2.134 38 E HA 0.543 4.889 4.350 -0.005 0.000 0.278 38 E C -1.150 175.260 176.600 -0.317 0.000 0.959 38 E CA -0.584 55.769 56.400 -0.078 0.000 0.783 38 E CB 0.850 30.573 29.700 0.037 0.000 1.095 38 E HN 0.317 nan 8.360 nan 0.000 0.399 39 V N 5.194 124.968 119.914 -0.232 0.000 2.417 39 V HA 0.389 4.506 4.120 -0.005 0.000 0.291 39 V C -0.503 175.435 176.094 -0.260 0.000 1.024 39 V CA -0.708 61.443 62.300 -0.249 0.000 0.861 39 V CB 1.668 33.444 31.823 -0.078 0.000 0.985 39 V HN 0.458 nan 8.190 nan 0.000 0.436 40 V N 3.858 123.554 119.914 -0.363 0.000 2.588 40 V HA 0.465 4.581 4.120 -0.005 0.000 0.304 40 V C -0.371 175.589 176.094 -0.224 0.000 1.042 40 V CA -0.486 61.621 62.300 -0.321 0.000 0.877 40 V CB 2.016 33.506 31.823 -0.554 0.000 0.996 40 V HN 0.953 nan 8.190 nan 0.000 0.425 41 C N 3.617 122.763 119.300 -0.256 0.000 2.411 41 C HA 0.866 5.322 4.460 -0.005 0.000 0.330 41 C C 0.586 175.217 174.990 -0.598 0.000 1.224 41 C CA -0.592 58.126 59.018 -0.500 0.000 1.770 41 C CB 0.989 28.377 27.740 -0.586 0.000 2.297 41 C HN 0.994 nan 8.230 nan 0.000 0.507 42 A N 5.255 127.620 122.820 -0.758 0.000 2.536 42 A HA 0.689 5.006 4.320 -0.005 0.000 0.329 42 A C -2.679 174.562 177.584 -0.571 0.000 1.321 42 A CA -1.055 50.678 52.037 -0.506 0.000 0.804 42 A CB 0.245 19.085 19.000 -0.267 0.000 1.126 42 A HN 0.680 nan 8.150 nan 0.000 0.480 43 P HA 0.399 nan 4.420 nan 0.000 0.279 43 P C -2.830 174.535 177.300 0.109 0.000 1.252 43 P CA -1.682 61.359 63.100 -0.098 0.000 0.811 43 P CB 0.104 31.809 31.700 0.009 0.000 1.035 44 P HA -0.006 nan 4.420 nan 0.000 0.267 44 P C 1.123 178.490 177.300 0.110 0.000 1.201 44 P CA 0.478 63.689 63.100 0.186 0.000 0.775 44 P CB -0.230 31.635 31.700 0.276 0.000 0.854 45 T N 1.410 115.971 114.554 0.012 0.000 2.684 45 T HA -0.203 4.144 4.350 -0.005 0.000 0.267 45 T C 1.795 176.458 174.700 -0.062 0.000 1.036 45 T CA 2.017 64.104 62.100 -0.022 0.000 1.148 45 T CB -0.786 68.055 68.868 -0.044 0.000 0.863 45 T HN 0.493 nan 8.240 nan 0.000 0.436 46 A N 0.440 123.151 122.820 -0.181 0.000 2.084 46 A HA -0.128 4.189 4.320 -0.005 0.000 0.221 46 A C 1.447 178.835 177.584 -0.326 0.000 1.161 46 A CA 1.452 53.284 52.037 -0.341 0.000 0.653 46 A CB -0.766 17.884 19.000 -0.584 0.000 0.802 46 A HN 0.683 nan 8.150 nan 0.000 0.457 47 Y N -1.495 118.845 120.300 0.067 0.000 2.584 47 Y HA 0.356 4.902 4.550 -0.006 0.000 0.254 47 Y C 1.546 177.557 175.900 0.185 0.000 1.177 47 Y CA -0.958 57.229 58.100 0.146 0.000 1.216 47 Y CB -0.425 38.150 38.460 0.191 0.000 1.172 47 Y HN 0.180 nan 8.280 nan 0.000 0.529 48 I N 0.098 120.791 120.570 0.204 0.000 2.118 48 I HA -0.347 3.820 4.170 -0.005 0.000 0.241 48 I C 2.330 178.529 176.117 0.136 0.000 1.070 48 I CA 1.818 63.193 61.300 0.124 0.000 1.327 48 I CB -0.111 37.925 38.000 0.059 0.000 1.034 48 I HN 0.176 nan 8.210 nan 0.000 0.405 49 D N 0.566 121.054 120.400 0.146 0.000 2.087 49 D HA -0.268 4.369 4.640 -0.005 0.000 0.192 49 D C 2.045 178.455 176.300 0.183 0.000 0.993 49 D CA 1.482 55.563 54.000 0.136 0.000 0.828 49 D CB -0.308 40.567 40.800 0.126 0.000 0.968 49 D HN 0.285 nan 8.370 nan 0.000 0.448 50 F N 1.064 121.083 119.950 0.116 0.000 2.120 50 F HA -0.224 4.299 4.527 -0.005 0.000 0.300 50 F C 2.062 177.925 175.800 0.106 0.000 1.095 50 F CA 2.118 60.192 58.000 0.124 0.000 1.249 50 F CB -0.417 38.701 39.000 0.196 0.000 0.995 50 F HN 0.005 nan 8.300 nan 0.000 0.480 51 A N 0.312 123.207 122.820 0.126 0.000 1.898 51 A HA -0.175 4.142 4.320 -0.005 0.000 0.216 51 A C 2.193 179.738 177.584 -0.065 0.000 1.181 51 A CA 1.667 53.709 52.037 0.009 0.000 0.620 51 A CB -0.768 18.304 19.000 0.120 0.000 0.819 51 A HN 0.406 nan 8.150 nan 0.000 0.442 52 R N -0.062 120.426 120.500 -0.019 0.000 2.120 52 R HA -0.093 4.244 4.340 -0.005 0.000 0.234 52 R C 2.132 178.405 176.300 -0.045 0.000 1.123 52 R CA 1.942 58.029 56.100 -0.022 0.000 0.975 52 R CB -0.536 29.768 30.300 0.006 0.000 0.866 52 R HN 0.676 nan 8.270 nan 0.000 0.446 53 Q N -0.500 119.258 119.800 -0.071 0.000 2.172 53 Q HA -0.042 4.295 4.340 -0.005 0.000 0.200 53 Q C 1.346 177.273 176.000 -0.122 0.000 0.964 53 Q CA 1.306 57.062 55.803 -0.079 0.000 0.855 53 Q CB 0.233 28.936 28.738 -0.059 0.000 0.918 53 Q HN 0.183 nan 8.270 nan 0.000 0.444 54 K N -0.281 119.990 120.400 -0.216 0.000 2.334 54 K HA 0.143 4.460 4.320 -0.005 0.000 0.195 54 K C 0.299 176.833 176.600 -0.110 0.000 1.045 54 K CA 0.142 56.306 56.287 -0.205 0.000 1.004 54 K CB 0.532 32.809 32.500 -0.371 0.000 0.837 54 K HN 0.174 nan 8.250 nan 0.000 0.510 55 L N 2.405 123.580 121.223 -0.080 0.000 2.349 55 L HA 0.090 4.427 4.340 -0.005 0.000 0.275 55 L C 0.092 176.956 176.870 -0.011 0.000 1.115 55 L CA -0.424 54.403 54.840 -0.021 0.000 0.820 55 L CB 0.645 42.703 42.059 -0.000 0.000 1.135 55 L HN 0.014 nan 8.230 nan 0.000 0.445 56 D N 4.393 124.795 120.400 0.005 0.000 2.525 56 D HA -0.035 4.602 4.640 -0.005 0.000 0.235 56 D C -1.496 174.813 176.300 0.015 0.000 1.137 56 D CA -0.498 53.508 54.000 0.010 0.000 0.868 56 D CB 0.993 41.804 40.800 0.019 0.000 1.180 56 D HN 0.275 nan 8.370 nan 0.000 0.465 57 P HA -0.177 nan 4.420 nan 0.000 0.223 57 P C 0.720 178.038 177.300 0.030 0.000 1.144 57 P CA 1.264 64.377 63.100 0.021 0.000 0.783 57 P CB -0.002 31.709 31.700 0.018 0.000 0.771 58 K N -0.722 119.695 120.400 0.029 0.000 2.280 58 K HA -0.039 4.278 4.320 -0.005 0.000 0.202 58 K C 0.597 177.218 176.600 0.035 0.000 1.047 58 K CA 0.892 57.199 56.287 0.033 0.000 0.942 58 K CB -0.392 32.125 32.500 0.029 0.000 0.739 58 K HN 0.150 nan 8.250 nan 0.000 0.457 59 I N 1.676 122.266 120.570 0.033 0.000 2.377 59 I HA 0.285 4.452 4.170 -0.005 0.000 0.293 59 I C -0.188 175.945 176.117 0.028 0.000 0.987 59 I CA -1.150 60.165 61.300 0.025 0.000 1.185 59 I CB 1.807 39.830 38.000 0.037 0.000 1.341 59 I HN 0.116 nan 8.210 nan 0.000 0.455 60 A N 6.189 129.025 122.820 0.026 0.000 2.302 60 A HA 0.714 5.031 4.320 -0.005 0.000 0.285 60 A C -0.403 177.194 177.584 0.021 0.000 1.105 60 A CA -0.408 51.679 52.037 0.084 0.000 0.816 60 A CB 0.883 20.019 19.000 0.227 0.000 1.067 60 A HN 0.468 nan 8.150 nan 0.000 0.489 61 V N 0.788 120.737 119.914 0.057 0.000 2.483 61 V HA 0.683 4.800 4.120 -0.005 0.000 0.295 61 V C 0.506 176.640 176.094 0.067 0.000 1.035 61 V CA -0.092 62.200 62.300 -0.014 0.000 0.896 61 V CB 1.240 33.046 31.823 -0.027 0.000 0.986 61 V HN 1.217 nan 8.190 nan 0.000 0.447 62 A N 3.255 126.072 122.820 -0.004 0.000 2.380 62 A HA 0.966 5.283 4.320 -0.005 0.000 0.315 62 A C -0.033 177.548 177.584 -0.004 0.000 1.101 62 A CA -0.345 51.735 52.037 0.072 0.000 0.771 62 A CB 1.572 20.615 19.000 0.071 0.000 1.287 62 A HN 1.267 nan 8.150 nan 0.000 0.436 63 A N 0.036 122.874 122.820 0.029 0.000 2.286 63 A HA 0.528 4.845 4.320 -0.005 0.000 0.286 63 A C 0.489 178.068 177.584 -0.007 0.000 1.097 63 A CA -0.326 51.713 52.037 0.003 0.000 0.821 63 A CB 0.342 19.351 19.000 0.015 0.000 1.076 63 A HN 0.871 nan 8.150 nan 0.000 0.490 64 Q N -0.318 119.465 119.800 -0.028 0.000 2.425 64 Q HA 0.093 4.430 4.340 -0.005 0.000 0.204 64 Q C -0.248 175.734 176.000 -0.030 0.000 0.933 64 Q CA 0.372 56.148 55.803 -0.045 0.000 0.939 64 Q CB 0.206 28.902 28.738 -0.069 0.000 1.044 64 Q HN 0.707 nan 8.270 nan 0.000 0.513 65 N N -0.993 117.699 118.700 -0.013 0.000 3.545 65 N HA 0.224 4.960 4.740 -0.005 0.000 0.227 65 N C -1.976 173.540 175.510 0.011 0.000 1.380 65 N CA -0.515 52.533 53.050 -0.004 0.000 0.892 65 N CB 1.053 39.523 38.487 -0.028 0.000 1.441 65 N HN 0.117 nan 8.380 nan 0.000 0.497 66 C N -0.964 118.353 119.300 0.028 0.000 3.295 66 C HA 0.720 5.177 4.460 -0.005 0.000 0.341 66 C C -0.916 174.133 174.990 0.099 0.000 1.418 66 C CA -0.983 58.068 59.018 0.055 0.000 1.240 66 C CB 0.240 28.010 27.740 0.050 0.000 1.562 66 C HN 0.698 nan 8.230 nan 0.000 0.457 67 Y N 1.590 121.851 120.300 -0.064 0.000 2.534 67 Y HA 0.614 5.161 4.550 -0.005 0.000 0.338 67 Y C 1.525 177.351 175.900 -0.125 0.000 1.279 67 Y CA -0.233 57.785 58.100 -0.136 0.000 1.436 67 Y CB 1.077 39.399 38.460 -0.229 0.000 1.573 67 Y HN 0.851 nan 8.280 nan 0.000 0.567 68 K N 0.254 120.172 120.400 -0.803 0.000 2.413 68 K HA 0.418 4.735 4.320 -0.005 0.000 0.204 68 K C -0.992 175.091 176.600 -0.862 0.000 1.041 68 K CA 0.187 56.065 56.287 -0.681 0.000 1.082 68 K CB 0.079 32.129 32.500 -0.751 0.000 0.871 68 K HN 0.257 nan 8.250 nan 0.000 0.535 69 V N -3.264 116.216 119.914 -0.724 0.000 3.126 69 V HA 0.372 4.489 4.120 -0.005 0.000 0.314 69 V C 0.910 176.812 176.094 -0.320 0.000 1.138 69 V CA -0.723 61.178 62.300 -0.664 0.000 1.034 69 V CB 1.576 33.244 31.823 -0.258 0.000 1.075 69 V HN 0.054 nan 8.190 nan 0.000 0.442 70 T N 0.938 115.438 114.554 -0.090 0.000 2.985 70 T HA 0.205 4.552 4.350 -0.005 0.000 0.266 70 T C 0.633 175.397 174.700 0.106 0.000 1.076 70 T CA 1.036 63.223 62.100 0.145 0.000 1.135 70 T CB -0.644 68.335 68.868 0.184 0.000 0.890 70 T HN 0.794 nan 8.240 nan 0.000 0.480 71 N N -0.947 117.811 118.700 0.098 0.000 2.823 71 N HA 0.584 5.321 4.740 -0.005 0.000 0.251 71 N C -0.560 175.060 175.510 0.183 0.000 1.392 71 N CA 0.057 53.178 53.050 0.118 0.000 0.864 71 N CB 1.870 40.405 38.487 0.081 0.000 1.481 71 N HN 0.416 nan 8.380 nan 0.000 0.508 72 G N -0.730 108.189 108.800 0.197 0.000 2.356 72 G HA2 0.401 4.358 3.960 -0.005 0.000 0.288 72 G HA3 0.401 4.358 3.960 -0.005 0.000 0.288 72 G C -1.593 173.338 174.900 0.052 0.000 1.302 72 G CA -0.167 45.057 45.100 0.206 0.000 0.887 72 G HN 0.590 nan 8.290 nan 0.000 0.521 73 A N 0.006 122.622 122.820 -0.341 0.000 3.063 73 A HA 0.659 4.976 4.320 -0.005 0.000 0.263 73 A C -0.606 176.359 177.584 -1.033 0.000 1.736 73 A CA 0.005 51.711 52.037 -0.553 0.000 1.408 73 A CB -1.262 17.452 19.000 -0.477 0.000 1.108 73 A HN 0.940 nan 8.150 nan 0.000 0.621 74 F N 0.750 120.626 119.950 -0.123 0.000 2.769 74 F HA 0.207 4.731 4.527 -0.005 0.000 0.358 74 F C 0.940 176.633 175.800 -0.179 0.000 1.285 74 F CA -0.607 57.260 58.000 -0.221 0.000 1.199 74 F CB 0.989 39.729 39.000 -0.434 0.000 1.558 74 F HN 0.289 nan 8.300 nan 0.000 0.583 75 T N -0.926 113.588 114.554 -0.068 0.000 2.902 75 T HA 0.428 4.775 4.350 -0.005 0.000 0.301 75 T C 1.196 175.865 174.700 -0.051 0.000 1.012 75 T CA 0.772 62.840 62.100 -0.054 0.000 1.151 75 T CB 1.095 69.925 68.868 -0.064 0.000 0.946 75 T HN 1.240 nan 8.240 nan 0.000 0.542 76 G N 2.705 111.477 108.800 -0.047 0.000 2.175 76 G HA2 -0.168 3.789 3.960 -0.005 0.000 0.244 76 G HA3 -0.168 3.789 3.960 -0.005 0.000 0.244 76 G C -0.030 174.829 174.900 -0.067 0.000 0.982 76 G CA 0.140 45.205 45.100 -0.058 0.000 0.641 76 G HN 0.820 nan 8.290 nan 0.000 0.527 77 E N -0.113 120.051 120.200 -0.060 0.000 2.254 77 E HA 0.797 5.143 4.350 -0.005 0.000 0.258 77 E C 0.700 177.291 176.600 -0.014 0.000 1.033 77 E CA -0.240 56.122 56.400 -0.064 0.000 0.893 77 E CB 1.844 31.453 29.700 -0.152 0.000 1.204 77 E HN 0.879 nan 8.360 nan 0.000 0.425 78 I N -2.763 117.814 120.570 0.012 0.000 2.994 78 I HA 0.560 4.726 4.170 -0.005 0.000 0.306 78 I C -0.370 175.787 176.117 0.067 0.000 1.195 78 I CA -0.884 60.436 61.300 0.033 0.000 1.001 78 I CB 2.293 40.302 38.000 0.014 0.000 1.244 78 I HN 0.394 nan 8.210 nan 0.000 0.437 79 S N 2.079 117.823 115.700 0.074 0.000 2.664 79 S HA 0.656 5.123 4.470 -0.005 0.000 0.304 79 S C -2.256 172.389 174.600 0.075 0.000 1.099 79 S CA -1.438 56.826 58.200 0.106 0.000 1.003 79 S CB 1.756 65.035 63.200 0.131 0.000 1.092 79 S HN 0.577 nan 8.310 nan 0.000 0.525 80 P HA 0.005 nan 4.420 nan 0.000 0.216 80 P C 1.689 178.979 177.300 -0.017 0.000 1.153 80 P CA 1.727 64.823 63.100 -0.008 0.000 0.858 80 P CB -0.428 31.209 31.700 -0.105 0.000 0.789 81 G N -0.796 108.006 108.800 0.005 0.000 2.462 81 G HA2 -0.248 3.708 3.960 -0.005 0.000 0.220 81 G HA3 -0.248 3.708 3.960 -0.005 0.000 0.220 81 G C 1.377 176.283 174.900 0.009 0.000 1.121 81 G CA 0.795 45.896 45.100 0.001 0.000 0.758 81 G HN 0.239 nan 8.290 nan 0.000 0.559 82 M N -0.328 119.285 119.600 0.022 0.000 2.288 82 M HA 0.178 4.655 4.480 -0.005 0.000 0.266 82 M C 2.451 178.759 176.300 0.013 0.000 1.072 82 M CA 0.804 56.116 55.300 0.020 0.000 1.132 82 M CB -0.245 32.371 32.600 0.026 0.000 1.386 82 M HN 0.167 nan 8.290 nan 0.000 0.432 83 I N 0.283 120.859 120.570 0.009 0.000 2.202 83 I HA -0.258 3.909 4.170 -0.005 0.000 0.242 83 I C 2.633 178.749 176.117 -0.002 0.000 1.091 83 I CA 1.230 62.534 61.300 0.007 0.000 1.368 83 I CB -0.455 37.548 38.000 0.006 0.000 1.058 83 I HN 0.237 nan 8.210 nan 0.000 0.410 84 K N 0.462 120.852 120.400 -0.017 0.000 2.074 84 K HA -0.283 4.034 4.320 -0.005 0.000 0.209 84 K C 1.765 178.359 176.600 -0.011 0.000 1.048 84 K CA 2.121 58.393 56.287 -0.025 0.000 0.926 84 K CB -0.342 32.134 32.500 -0.041 0.000 0.713 84 K HN 0.248 nan 8.250 nan 0.000 0.444 85 D N 0.035 120.433 120.400 -0.004 0.000 2.178 85 D HA -0.129 4.507 4.640 -0.005 0.000 0.201 85 D C 1.313 177.619 176.300 0.009 0.000 0.980 85 D CA 0.912 54.913 54.000 0.003 0.000 0.842 85 D CB 0.024 40.828 40.800 0.007 0.000 0.948 85 D HN 0.185 nan 8.370 nan 0.000 0.472 86 C N -0.781 118.527 119.300 0.013 0.000 2.626 86 C HA 0.516 4.973 4.460 -0.005 0.000 0.266 86 C C 1.802 176.804 174.990 0.020 0.000 1.317 86 C CA 0.365 59.396 59.018 0.022 0.000 1.716 86 C CB -0.803 26.956 27.740 0.030 0.000 1.819 86 C HN 0.601 nan 8.230 nan 0.000 0.578 87 G N 0.367 109.173 108.800 0.011 0.000 2.141 87 G HA2 -0.012 3.945 3.960 -0.005 0.000 0.231 87 G HA3 -0.012 3.945 3.960 -0.005 0.000 0.231 87 G C 0.094 175.003 174.900 0.015 0.000 0.984 87 G CA 0.157 45.263 45.100 0.010 0.000 0.660 87 G HN 0.873 nan 8.290 nan 0.000 0.525 88 A N -0.258 122.573 122.820 0.017 0.000 2.304 88 A HA 0.833 5.149 4.320 -0.005 0.000 0.271 88 A C 1.330 178.924 177.584 0.017 0.000 1.091 88 A CA 1.122 53.179 52.037 0.033 0.000 0.812 88 A CB 0.692 19.713 19.000 0.035 0.000 1.056 88 A HN 1.443 nan 8.150 nan 0.000 0.489 89 T N -3.412 111.170 114.554 0.046 0.000 3.016 89 T HA 0.268 4.615 4.350 -0.005 0.000 0.271 89 T C -0.228 174.319 174.700 -0.255 0.000 0.968 89 T CA -0.131 61.910 62.100 -0.098 0.000 0.891 89 T CB -0.173 68.624 68.868 -0.117 0.000 1.149 89 T HN 0.559 nan 8.240 nan 0.000 0.524 90 W N 0.369 121.669 121.300 -0.000 0.000 2.820 90 W HA 0.785 5.441 4.660 -0.007 0.000 0.350 90 W C -1.062 175.451 176.519 -0.009 0.000 1.116 90 W CA -1.010 56.341 57.345 0.010 0.000 1.146 90 W CB 1.841 31.334 29.460 0.054 0.000 1.433 90 W HN -0.016 nan 8.180 nan 0.000 0.561 91 V N 1.852 121.922 119.914 0.260 0.000 2.888 91 V HA 0.610 4.726 4.120 -0.005 0.000 0.309 91 V C -1.522 174.660 176.094 0.147 0.000 1.114 91 V CA -1.028 61.359 62.300 0.144 0.000 0.940 91 V CB 2.086 33.947 31.823 0.063 0.000 1.021 91 V HN 0.294 nan 8.190 nan 0.000 0.426 92 V N 7.630 127.601 119.914 0.094 0.000 2.406 92 V HA 0.481 4.598 4.120 -0.005 0.000 0.272 92 V C -0.025 176.108 176.094 0.065 0.000 1.043 92 V CA -0.141 62.208 62.300 0.083 0.000 0.915 92 V CB 0.986 32.842 31.823 0.054 0.000 0.988 92 V HN 0.666 nan 8.190 nan 0.000 0.466 93 L N 3.565 124.827 121.223 0.065 0.000 2.354 93 L HA 0.746 5.083 4.340 -0.005 0.000 0.269 93 L C 1.074 177.972 176.870 0.047 0.000 1.005 93 L CA -0.372 54.494 54.840 0.044 0.000 0.819 93 L CB 1.916 43.985 42.059 0.017 0.000 1.311 93 L HN 0.799 nan 8.230 nan 0.000 0.423 94 G N 0.158 108.982 108.800 0.039 0.000 2.153 94 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.252 94 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.252 94 G C 0.402 175.319 174.900 0.028 0.000 0.994 94 G CA 0.176 45.288 45.100 0.020 0.000 0.698 94 G HN 0.806 nan 8.290 nan 0.000 0.521 95 H N 1.152 120.210 119.070 -0.020 0.000 3.073 95 H HA 0.130 4.683 4.556 -0.006 0.000 0.340 95 H C 2.181 177.477 175.328 -0.053 0.000 1.054 95 H CA 1.314 57.349 56.048 -0.021 0.000 1.372 95 H CB 0.756 30.520 29.762 0.003 0.000 1.314 95 H HN 0.425 nan 8.280 nan 0.000 0.603 96 S N 3.013 118.398 115.700 -0.525 0.000 2.402 96 S HA -0.220 4.247 4.470 -0.005 0.000 0.233 96 S C 1.650 176.208 174.600 -0.070 0.000 1.030 96 S CA 1.665 59.694 58.200 -0.285 0.000 1.003 96 S CB -0.134 62.929 63.200 -0.229 0.000 0.813 96 S HN 0.741 nan 8.310 nan 0.000 0.477 97 E N 0.909 121.249 120.200 0.233 0.000 2.106 97 E HA -0.014 4.332 4.350 -0.005 0.000 0.192 97 E C 2.523 179.292 176.600 0.283 0.000 0.984 97 E CA 0.799 57.373 56.400 0.289 0.000 0.806 97 E CB 0.015 29.945 29.700 0.382 0.000 0.750 97 E HN 0.433 nan 8.360 nan 0.000 0.458 98 R N 0.394 121.059 120.500 0.275 0.000 2.090 98 R HA -0.004 4.333 4.340 -0.005 0.000 0.228 98 R C 2.187 178.551 176.300 0.107 0.000 1.110 98 R CA 0.814 57.069 56.100 0.258 0.000 0.973 98 R CB -0.340 30.045 30.300 0.143 0.000 0.869 98 R HN 0.142 nan 8.270 nan 0.000 0.440 99 R N -0.183 120.259 120.500 -0.097 0.000 2.066 99 R HA -0.060 4.276 4.340 -0.005 0.000 0.232 99 R C 1.895 178.032 176.300 -0.271 0.000 1.131 99 R CA 1.258 57.176 56.100 -0.303 0.000 0.955 99 R CB -0.087 29.787 30.300 -0.711 0.000 0.851 99 R HN 0.390 nan 8.270 nan 0.000 0.432 100 H N -1.476 117.615 119.070 0.034 0.000 2.681 100 H HA 0.154 4.706 4.556 -0.006 0.000 0.268 100 H C 2.082 177.372 175.328 -0.063 0.000 0.967 100 H CA 0.459 56.501 56.048 -0.009 0.000 1.233 100 H CB 0.217 29.969 29.762 -0.018 0.000 1.445 100 H HN -0.037 nan 8.280 nan 0.000 0.494 101 V N 0.374 120.265 119.914 -0.039 0.000 2.379 101 V HA -0.121 3.996 4.120 -0.005 0.000 0.243 101 V C 1.471 177.284 176.094 -0.467 0.000 1.035 101 V CA 1.510 63.617 62.300 -0.322 0.000 1.035 101 V CB -0.376 31.133 31.823 -0.524 0.000 0.673 101 V HN 0.146 nan 8.190 nan 0.000 0.457 102 F N 0.255 120.226 119.950 0.033 0.000 2.678 102 F HA 0.499 5.022 4.527 -0.006 0.000 0.305 102 F C 1.698 177.512 175.800 0.023 0.000 1.090 102 F CA 0.392 58.407 58.000 0.026 0.000 1.272 102 F CB -0.227 38.786 39.000 0.022 0.000 1.060 102 F HN 0.230 nan 8.300 nan 0.000 0.576 103 G N 1.536 110.409 108.800 0.121 0.000 2.295 103 G HA2 -0.301 3.656 3.960 -0.005 0.000 0.287 103 G HA3 -0.301 3.656 3.960 -0.005 0.000 0.287 103 G C -0.047 174.904 174.900 0.086 0.000 1.055 103 G CA -0.190 44.962 45.100 0.086 0.000 0.922 103 G HN 0.414 nan 8.290 nan 0.000 0.503 104 E N 0.726 120.976 120.200 0.083 0.000 2.324 104 E HA 0.351 4.697 4.350 -0.005 0.000 0.271 104 E C 1.136 177.753 176.600 0.027 0.000 1.028 104 E CA 0.453 56.889 56.400 0.059 0.000 0.890 104 E CB 0.704 30.436 29.700 0.054 0.000 1.004 104 E HN 0.588 nan 8.360 nan 0.000 0.431 105 S N 2.637 118.354 115.700 0.029 0.000 2.632 105 S HA 0.068 4.535 4.470 -0.005 0.000 0.267 105 S C 0.766 175.370 174.600 0.006 0.000 1.276 105 S CA -0.758 57.454 58.200 0.021 0.000 0.998 105 S CB 1.265 64.481 63.200 0.026 0.000 0.953 105 S HN 0.432 nan 8.310 nan 0.000 0.547 106 D N 0.860 121.265 120.400 0.009 0.000 2.104 106 D HA -0.167 4.470 4.640 -0.005 0.000 0.194 106 D C 1.739 178.036 176.300 -0.004 0.000 0.994 106 D CA 1.743 55.746 54.000 0.004 0.000 0.830 106 D CB -0.295 40.513 40.800 0.014 0.000 0.959 106 D HN 0.877 nan 8.370 nan 0.000 0.452 107 E N 0.193 120.393 120.200 -0.000 0.000 2.049 107 E HA -0.215 4.132 4.350 -0.005 0.000 0.198 107 E C 2.255 178.836 176.600 -0.031 0.000 1.007 107 E CA 0.775 57.169 56.400 -0.010 0.000 0.809 107 E CB -0.113 29.585 29.700 -0.004 0.000 0.749 107 E HN 0.070 nan 8.360 nan 0.000 0.450 108 L N 0.808 122.013 121.223 -0.030 0.000 2.046 108 L HA -0.143 4.194 4.340 -0.005 0.000 0.208 108 L C 2.150 178.981 176.870 -0.065 0.000 1.077 108 L CA 1.494 56.300 54.840 -0.057 0.000 0.747 108 L CB -0.343 41.700 42.059 -0.026 0.000 0.896 108 L HN 0.228 nan 8.230 nan 0.000 0.432 109 I N -0.394 120.154 120.570 -0.038 0.000 2.226 109 I HA -0.231 3.936 4.170 -0.005 0.000 0.245 109 I C 2.498 178.586 176.117 -0.048 0.000 1.100 109 I CA 1.484 62.762 61.300 -0.037 0.000 1.374 109 I CB -1.086 36.901 38.000 -0.022 0.000 1.057 109 I HN 0.394 nan 8.210 nan 0.000 0.413 110 G N -0.166 108.607 108.800 -0.044 0.000 2.440 110 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.218 110 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.218 110 G C 1.571 176.433 174.900 -0.064 0.000 1.154 110 G CA 0.571 45.643 45.100 -0.047 0.000 0.767 110 G HN 0.425 nan 8.290 nan 0.000 0.552 111 Q N 0.065 119.817 119.800 -0.080 0.000 2.124 111 Q HA -0.044 4.293 4.340 -0.005 0.000 0.202 111 Q C 2.564 178.496 176.000 -0.113 0.000 0.977 111 Q CA 1.209 56.948 55.803 -0.106 0.000 0.850 111 Q CB -0.125 28.523 28.738 -0.150 0.000 0.901 111 Q HN 0.427 nan 8.270 nan 0.000 0.429 112 K N 0.083 120.410 120.400 -0.122 0.000 2.097 112 K HA -0.086 4.231 4.320 -0.005 0.000 0.205 112 K C 2.086 178.655 176.600 -0.052 0.000 1.050 112 K CA 1.000 57.229 56.287 -0.097 0.000 0.938 112 K CB -0.016 32.431 32.500 -0.089 0.000 0.718 112 K HN -0.002 nan 8.250 nan 0.000 0.442 113 V N 1.403 121.279 119.914 -0.065 0.000 2.295 113 V HA -0.273 3.843 4.120 -0.005 0.000 0.246 113 V C 2.320 178.358 176.094 -0.093 0.000 1.049 113 V CA 2.148 64.399 62.300 -0.081 0.000 1.024 113 V CB -0.566 31.200 31.823 -0.096 0.000 0.648 113 V HN 0.372 nan 8.190 nan 0.000 0.447 114 A N -1.336 121.438 122.820 -0.075 0.000 1.898 114 A HA -0.258 4.059 4.320 -0.005 0.000 0.216 114 A C 2.246 179.803 177.584 -0.046 0.000 1.181 114 A CA 1.827 53.822 52.037 -0.070 0.000 0.620 114 A CB -0.861 18.108 19.000 -0.052 0.000 0.819 114 A HN 0.705 nan 8.150 nan 0.000 0.442 115 H N -0.170 118.830 119.070 -0.116 0.000 2.321 115 H HA -0.068 4.484 4.556 -0.005 0.000 0.300 115 H C 2.325 177.594 175.328 -0.098 0.000 1.087 115 H CA 1.487 57.470 56.048 -0.109 0.000 1.319 115 H CB -0.051 29.633 29.762 -0.131 0.000 1.379 115 H HN 0.424 nan 8.280 nan 0.000 0.501 116 A N 1.129 123.849 122.820 -0.167 0.000 1.908 116 A HA -0.129 4.188 4.320 -0.005 0.000 0.218 116 A C 2.723 180.178 177.584 -0.215 0.000 1.181 116 A CA 1.291 53.210 52.037 -0.198 0.000 0.627 116 A CB -0.792 18.148 19.000 -0.101 0.000 0.818 116 A HN 0.417 nan 8.150 nan 0.000 0.445 117 L N -0.297 120.814 121.223 -0.186 0.000 2.072 117 L HA -0.134 4.203 4.340 -0.005 0.000 0.205 117 L C 2.970 179.732 176.870 -0.180 0.000 1.079 117 L CA 1.457 56.187 54.840 -0.183 0.000 0.752 117 L CB -0.403 41.550 42.059 -0.177 0.000 0.906 117 L HN 0.572 nan 8.230 nan 0.000 0.436 118 S N -0.606 114.986 115.700 -0.179 0.000 2.440 118 S HA -0.191 4.275 4.470 -0.005 0.000 0.238 118 S C 1.658 176.147 174.600 -0.186 0.000 1.010 118 S CA 1.200 59.305 58.200 -0.157 0.000 0.972 118 S CB -0.209 62.920 63.200 -0.118 0.000 0.774 118 S HN 0.402 nan 8.310 nan 0.000 0.501 119 E N 0.019 120.064 120.200 -0.257 0.000 2.474 119 E HA 0.209 4.556 4.350 -0.005 0.000 0.195 119 E C 1.259 177.755 176.600 -0.175 0.000 1.039 119 E CA 0.536 56.795 56.400 -0.235 0.000 0.881 119 E CB 0.369 29.872 29.700 -0.328 0.000 0.970 119 E HN 0.725 nan 8.360 nan 0.000 0.486 120 G N 1.274 109.969 108.800 -0.174 0.000 2.159 120 G HA2 -0.228 3.728 3.960 -0.005 0.000 0.227 120 G HA3 -0.228 3.728 3.960 -0.005 0.000 0.227 120 G C 0.256 175.037 174.900 -0.199 0.000 0.986 120 G CA -0.119 44.884 45.100 -0.163 0.000 0.651 120 G HN 0.173 nan 8.290 nan 0.000 0.523 121 L N 0.855 121.950 121.223 -0.213 0.000 2.399 121 L HA 0.613 4.950 4.340 -0.005 0.000 0.266 121 L C 1.411 178.076 176.870 -0.341 0.000 1.114 121 L CA -0.106 54.583 54.840 -0.252 0.000 0.804 121 L CB 1.089 43.043 42.059 -0.176 0.000 1.146 121 L HN 0.210 nan 8.230 nan 0.000 0.451 122 G N 1.230 109.692 108.800 -0.563 0.000 2.476 122 G HA2 0.475 4.431 3.960 -0.005 0.000 0.269 122 G HA3 0.475 4.431 3.960 -0.005 0.000 0.269 122 G C -0.883 173.912 174.900 -0.175 0.000 1.195 122 G CA -0.296 44.364 45.100 -0.733 0.000 0.843 122 G HN 0.318 nan 8.290 nan 0.000 0.545 123 V N 2.287 122.222 119.914 0.035 0.000 2.487 123 V HA 0.319 4.436 4.120 -0.005 0.000 0.298 123 V C -0.152 176.104 176.094 0.270 0.000 1.028 123 V CA -0.530 61.860 62.300 0.149 0.000 0.860 123 V CB 1.634 33.453 31.823 -0.006 0.000 0.991 123 V HN 0.618 nan 8.190 nan 0.000 0.427 124 I N 4.590 125.308 120.570 0.247 0.000 2.291 124 I HA 0.566 4.733 4.170 -0.005 0.000 0.290 124 I C 0.579 176.739 176.117 0.071 0.000 1.050 124 I CA -0.022 61.343 61.300 0.109 0.000 1.245 124 I CB 1.206 39.252 38.000 0.077 0.000 1.405 124 I HN 0.672 nan 8.210 nan 0.000 0.478 125 A N 6.434 129.280 122.820 0.043 0.000 2.249 125 A HA 0.561 4.878 4.320 -0.005 0.000 0.314 125 A C -0.426 177.178 177.584 0.032 0.000 1.290 125 A CA -0.414 51.642 52.037 0.030 0.000 0.893 125 A CB 0.385 19.389 19.000 0.006 0.000 1.165 125 A HN 0.771 nan 8.150 nan 0.000 0.530 126 C N 3.248 122.564 119.300 0.027 0.000 2.350 126 C HA 0.724 5.181 4.460 -0.005 0.000 0.348 126 C C 0.427 175.413 174.990 -0.006 0.000 1.260 126 C CA -0.367 58.654 59.018 0.004 0.000 1.966 126 C CB -0.935 26.792 27.740 -0.021 0.000 2.380 126 C HN 0.764 nan 8.230 nan 0.000 0.535 127 I N 0.667 121.244 120.570 0.012 0.000 3.074 127 I HA 1.055 5.221 4.170 -0.005 0.000 0.310 127 I C -0.061 176.102 176.117 0.077 0.000 1.153 127 I CA -0.463 60.865 61.300 0.046 0.000 0.993 127 I CB 2.254 40.297 38.000 0.071 0.000 1.237 127 I HN 0.854 nan 8.210 nan 0.000 0.443 128 G N 1.782 110.658 108.800 0.127 0.000 2.350 128 G HA2 0.348 4.304 3.960 -0.005 0.000 0.305 128 G HA3 0.348 4.304 3.960 -0.005 0.000 0.305 128 G C -2.112 172.902 174.900 0.190 0.000 1.479 128 G CA -0.652 44.561 45.100 0.188 0.000 0.949 128 G HN 1.016 nan 8.290 nan 0.000 0.651 129 E N 0.451 120.803 120.200 0.253 0.000 2.202 129 E HA 0.559 4.906 4.350 -0.005 0.000 0.272 129 E C -0.234 176.476 176.600 0.184 0.000 0.951 129 E CA -0.669 55.839 56.400 0.180 0.000 0.813 129 E CB 1.847 31.624 29.700 0.128 0.000 1.151 129 E HN 0.701 nan 8.360 nan 0.000 0.398 130 K N 1.874 122.307 120.400 0.056 0.000 2.179 130 K HA 0.232 4.549 4.320 -0.005 0.000 0.238 130 K C 1.130 177.788 176.600 0.097 0.000 1.033 130 K CA -0.776 55.526 56.287 0.025 0.000 0.926 130 K CB 0.775 33.174 32.500 -0.168 0.000 1.151 130 K HN 0.359 nan 8.250 nan 0.000 0.492 131 L N 1.045 122.332 121.223 0.107 0.000 2.027 131 L HA -0.181 4.156 4.340 -0.005 0.000 0.206 131 L C 2.039 178.934 176.870 0.042 0.000 1.074 131 L CA 2.390 57.317 54.840 0.145 0.000 0.745 131 L CB -0.828 41.316 42.059 0.141 0.000 0.898 131 L HN 0.946 nan 8.230 nan 0.000 0.433 132 D N -0.779 119.629 120.400 0.012 0.000 2.133 132 D HA -0.291 4.345 4.640 -0.005 0.000 0.195 132 D C 1.742 178.028 176.300 -0.023 0.000 0.997 132 D CA 2.084 56.078 54.000 -0.008 0.000 0.840 132 D CB -0.312 40.479 40.800 -0.015 0.000 0.947 132 D HN 0.620 nan 8.370 nan 0.000 0.452 133 E N -0.488 119.696 120.200 -0.026 0.000 2.107 133 E HA -0.120 4.226 4.350 -0.005 0.000 0.191 133 E C 2.247 178.800 176.600 -0.079 0.000 0.982 133 E CA 0.731 57.107 56.400 -0.041 0.000 0.809 133 E CB -0.125 29.558 29.700 -0.028 0.000 0.756 133 E HN 0.310 nan 8.360 nan 0.000 0.459 134 R N 1.476 121.910 120.500 -0.110 0.000 2.075 134 R HA -0.139 4.197 4.340 -0.005 0.000 0.232 134 R C 1.800 177.995 176.300 -0.175 0.000 1.126 134 R CA 1.475 57.439 56.100 -0.227 0.000 0.963 134 R CB 0.020 30.042 30.300 -0.463 0.000 0.858 134 R HN 0.108 nan 8.270 nan 0.000 0.435 135 E N -0.220 119.914 120.200 -0.109 0.000 2.265 135 E HA -0.147 4.199 4.350 -0.005 0.000 0.196 135 E C 1.515 178.074 176.600 -0.069 0.000 0.996 135 E CA 0.934 57.286 56.400 -0.080 0.000 0.832 135 E CB 0.039 29.715 29.700 -0.039 0.000 0.756 135 E HN 0.506 nan 8.360 nan 0.000 0.491 136 A N 0.174 122.955 122.820 -0.066 0.000 2.208 136 A HA 0.234 4.551 4.320 -0.005 0.000 0.209 136 A C 1.690 179.237 177.584 -0.062 0.000 1.161 136 A CA 0.758 52.764 52.037 -0.052 0.000 0.782 136 A CB -0.151 18.824 19.000 -0.041 0.000 0.816 136 A HN 0.305 nan 8.150 nan 0.000 0.477 137 G N -0.012 108.735 108.800 -0.087 0.000 2.147 137 G HA2 -0.251 3.705 3.960 -0.005 0.000 0.244 137 G HA3 -0.251 3.705 3.960 -0.005 0.000 0.244 137 G C 0.459 175.300 174.900 -0.098 0.000 1.005 137 G CA 0.406 45.448 45.100 -0.096 0.000 0.713 137 G HN 1.390 nan 8.290 nan 0.000 0.515 138 I N -3.027 117.483 120.570 -0.099 0.000 3.736 138 I HA 0.414 4.581 4.170 -0.005 0.000 0.338 138 I C 1.448 177.488 176.117 -0.127 0.000 1.558 138 I CA 0.223 61.464 61.300 -0.097 0.000 1.147 138 I CB 0.024 37.986 38.000 -0.062 0.000 1.275 138 I HN -0.104 nan 8.210 nan 0.000 0.454 139 T N 0.911 115.369 114.554 -0.161 0.000 2.635 139 T HA -0.230 4.117 4.350 -0.005 0.000 0.267 139 T C 1.600 176.138 174.700 -0.271 0.000 1.040 139 T CA 2.455 64.448 62.100 -0.179 0.000 1.156 139 T CB -0.102 68.644 68.868 -0.202 0.000 0.863 139 T HN 0.613 nan 8.240 nan 0.000 0.430 140 E N 0.477 120.454 120.200 -0.371 0.000 2.058 140 E HA -0.164 4.183 4.350 -0.005 0.000 0.194 140 E C 2.275 178.422 176.600 -0.754 0.000 0.997 140 E CA 1.224 57.187 56.400 -0.729 0.000 0.801 140 E CB 0.011 29.393 29.700 -0.529 0.000 0.746 140 E HN 0.338 nan 8.360 nan 0.000 0.450 141 K N -0.351 119.854 120.400 -0.325 0.000 2.103 141 K HA -0.135 4.182 4.320 -0.005 0.000 0.207 141 K C 1.983 178.534 176.600 -0.082 0.000 1.048 141 K CA 1.234 57.446 56.287 -0.125 0.000 0.930 141 K CB 0.032 32.508 32.500 -0.040 0.000 0.716 141 K HN 0.022 nan 8.250 nan 0.000 0.444 142 V N 0.620 120.469 119.914 -0.108 0.000 2.379 142 V HA -0.196 3.921 4.120 -0.005 0.000 0.245 142 V C 2.186 178.259 176.094 -0.036 0.000 1.044 142 V CA 1.743 64.018 62.300 -0.042 0.000 1.036 142 V CB -0.257 31.555 31.823 -0.017 0.000 0.664 142 V HN 0.259 nan 8.190 nan 0.000 0.453 143 V N -3.155 116.700 119.914 -0.098 0.000 2.548 143 V HA -0.107 4.010 4.120 -0.005 0.000 0.249 143 V C 2.341 178.423 176.094 -0.020 0.000 1.055 143 V CA 1.410 63.679 62.300 -0.050 0.000 1.065 143 V CB -1.015 30.782 31.823 -0.043 0.000 0.681 143 V HN 0.305 nan 8.190 nan 0.000 0.462 144 F N 1.816 121.622 119.950 -0.240 0.000 2.075 144 F HA -0.022 4.502 4.527 -0.005 0.000 0.297 144 F C 2.723 178.332 175.800 -0.319 0.000 1.113 144 F CA 1.626 59.369 58.000 -0.428 0.000 1.218 144 F CB -1.164 37.727 39.000 -0.181 0.000 0.984 144 F HN 0.372 nan 8.300 nan 0.000 0.472 145 E N 0.282 120.530 120.200 0.081 0.000 2.085 145 E HA -0.258 4.089 4.350 -0.005 0.000 0.194 145 E C 1.985 178.583 176.600 -0.003 0.000 0.994 145 E CA 1.556 57.987 56.400 0.052 0.000 0.801 145 E CB -0.161 29.575 29.700 0.061 0.000 0.743 145 E HN 0.525 nan 8.360 nan 0.000 0.453 146 Q N -0.234 119.553 119.800 -0.021 0.000 2.083 146 Q HA -0.105 4.232 4.340 -0.005 0.000 0.198 146 Q C 2.365 178.320 176.000 -0.076 0.000 0.969 146 Q CA 2.156 57.944 55.803 -0.025 0.000 0.838 146 Q CB -0.043 28.694 28.738 -0.001 0.000 0.900 146 Q HN 0.472 nan 8.270 nan 0.000 0.436 147 T N -0.864 113.575 114.554 -0.192 0.000 2.915 147 T HA -0.078 4.268 4.350 -0.005 0.000 0.269 147 T C 1.710 176.247 174.700 -0.272 0.000 1.071 147 T CA 0.731 62.658 62.100 -0.287 0.000 1.132 147 T CB -0.004 68.548 68.868 -0.527 0.000 0.878 147 T HN 0.059 nan 8.240 nan 0.000 0.479 148 K N 0.890 121.135 120.400 -0.259 0.000 2.009 148 K HA -0.080 4.237 4.320 -0.005 0.000 0.210 148 K C 2.256 178.922 176.600 0.111 0.000 1.049 148 K CA 1.582 57.905 56.287 0.060 0.000 0.929 148 K CB -0.576 32.023 32.500 0.164 0.000 0.714 148 K HN 0.336 nan 8.250 nan 0.000 0.440 149 V N 1.533 121.477 119.914 0.050 0.000 2.407 149 V HA -0.250 3.866 4.120 -0.005 0.000 0.248 149 V C 2.316 178.428 176.094 0.030 0.000 1.055 149 V CA 1.552 63.877 62.300 0.042 0.000 1.049 149 V CB -0.374 31.462 31.823 0.022 0.000 0.662 149 V HN 0.263 nan 8.190 nan 0.000 0.455 150 I N 0.556 121.139 120.570 0.021 0.000 2.163 150 I HA -0.190 3.977 4.170 -0.005 0.000 0.240 150 I C 2.698 178.828 176.117 0.021 0.000 1.081 150 I CA 1.502 62.800 61.300 -0.003 0.000 1.353 150 I CB -0.626 37.372 38.000 -0.002 0.000 1.054 150 I HN 0.242 nan 8.210 nan 0.000 0.407 151 A N 0.248 123.183 122.820 0.191 0.000 1.908 151 A HA -0.278 4.039 4.320 -0.005 0.000 0.218 151 A C 1.869 179.591 177.584 0.231 0.000 1.181 151 A CA 2.245 54.525 52.037 0.405 0.000 0.627 151 A CB -0.735 18.677 19.000 0.687 0.000 0.818 151 A HN 0.362 nan 8.150 nan 0.000 0.445 152 D N -0.323 120.178 120.400 0.168 0.000 2.384 152 D HA -0.048 4.588 4.640 -0.005 0.000 0.222 152 D C 0.939 177.263 176.300 0.040 0.000 0.976 152 D CA 0.688 54.753 54.000 0.107 0.000 0.915 152 D CB -0.086 40.769 40.800 0.091 0.000 0.896 152 D HN 0.473 nan 8.370 nan 0.000 0.523 153 N N -0.627 118.070 118.700 -0.005 0.000 2.143 153 N HA 0.052 4.789 4.740 -0.005 0.000 0.222 153 N C -0.660 174.771 175.510 -0.131 0.000 1.264 153 N CA 0.027 53.043 53.050 -0.057 0.000 0.897 153 N CB 2.125 40.576 38.487 -0.060 0.000 1.092 153 N HN -0.063 nan 8.380 nan 0.000 0.516 154 V N 1.298 121.095 119.914 -0.196 0.000 2.439 154 V HA 0.230 4.347 4.120 -0.005 0.000 0.282 154 V C 1.142 177.101 176.094 -0.226 0.000 1.039 154 V CA -0.208 61.863 62.300 -0.381 0.000 0.913 154 V CB 2.447 33.697 31.823 -0.955 0.000 0.983 154 V HN -0.034 nan 8.190 nan 0.000 0.460 155 K N 1.724 122.009 120.400 -0.192 0.000 2.262 155 K HA 0.127 4.444 4.320 -0.005 0.000 0.200 155 K C 0.180 176.751 176.600 -0.049 0.000 1.058 155 K CA 0.368 56.609 56.287 -0.076 0.000 0.974 155 K CB 0.403 32.866 32.500 -0.062 0.000 0.910 155 K HN 0.740 nan 8.250 nan 0.000 0.484 156 D N -0.945 119.380 120.400 -0.125 0.000 2.420 156 D HA 0.094 4.731 4.640 -0.005 0.000 0.255 156 D C -0.447 175.810 176.300 -0.073 0.000 1.185 156 D CA -0.558 53.418 54.000 -0.040 0.000 0.904 156 D CB 0.233 41.010 40.800 -0.038 0.000 1.102 156 D HN 0.025 nan 8.370 nan 0.000 0.534 157 W N 2.185 123.484 121.300 -0.002 0.000 2.632 157 W HA -0.088 4.572 4.660 -0.001 0.000 0.248 157 W C 2.314 178.837 176.519 0.007 0.000 1.259 157 W CA 0.848 58.198 57.345 0.007 0.000 1.288 157 W CB -0.021 29.450 29.460 0.018 0.000 1.136 157 W HN 0.476 nan 8.180 nan 0.000 0.640 158 S N -0.499 115.297 115.700 0.160 0.000 2.515 158 S HA -0.039 4.428 4.470 -0.005 0.000 0.231 158 S C 1.349 175.987 174.600 0.063 0.000 0.987 158 S CA 0.634 58.902 58.200 0.112 0.000 0.936 158 S CB -0.146 63.098 63.200 0.073 0.000 0.766 158 S HN 0.289 nan 8.310 nan 0.000 0.528 159 K N 0.938 121.334 120.400 -0.006 0.000 2.455 159 K HA 0.368 4.685 4.320 -0.005 0.000 0.206 159 K C -0.956 175.616 176.600 -0.048 0.000 1.027 159 K CA -0.049 56.179 56.287 -0.099 0.000 1.113 159 K CB 1.110 33.485 32.500 -0.208 0.000 0.850 159 K HN 0.211 nan 8.250 nan 0.000 0.503 160 V N 1.516 121.459 119.914 0.047 0.000 2.495 160 V HA 0.344 4.461 4.120 -0.005 0.000 0.298 160 V C -0.389 175.788 176.094 0.137 0.000 1.031 160 V CA -0.890 61.444 62.300 0.055 0.000 0.871 160 V CB 2.166 33.916 31.823 -0.122 0.000 0.988 160 V HN -0.205 nan 8.190 nan 0.000 0.432 161 V N 5.895 125.855 119.914 0.077 0.000 2.540 161 V HA 0.494 4.611 4.120 -0.005 0.000 0.302 161 V C -0.318 175.770 176.094 -0.009 0.000 1.035 161 V CA -0.553 61.706 62.300 -0.068 0.000 0.873 161 V CB 1.926 33.465 31.823 -0.474 0.000 0.992 161 V HN 0.634 nan 8.190 nan 0.000 0.428 162 L N 3.970 125.213 121.223 0.033 0.000 2.307 162 L HA 0.807 5.144 4.340 -0.005 0.000 0.282 162 L C 0.317 177.203 176.870 0.027 0.000 1.051 162 L CA -0.357 54.517 54.840 0.057 0.000 0.804 162 L CB 1.635 43.749 42.059 0.093 0.000 1.197 162 L HN 0.761 nan 8.230 nan 0.000 0.431 163 A N 3.225 126.069 122.820 0.040 0.000 2.319 163 A HA 0.406 4.723 4.320 -0.005 0.000 0.310 163 A C -1.347 176.281 177.584 0.074 0.000 1.152 163 A CA -0.408 51.664 52.037 0.059 0.000 0.783 163 A CB 0.650 19.680 19.000 0.048 0.000 1.184 163 A HN 0.567 nan 8.150 nan 0.000 0.474 164 Y N 2.119 122.401 120.300 -0.031 0.000 2.404 164 Y HA 0.412 4.959 4.550 -0.004 0.000 0.344 164 Y C -0.001 175.891 175.900 -0.014 0.000 0.995 164 Y CA -0.228 57.859 58.100 -0.021 0.000 1.201 164 Y CB 0.653 39.079 38.460 -0.057 0.000 1.151 164 Y HN 0.678 nan 8.280 nan 0.000 0.517 165 E N 8.884 128.694 120.200 -0.650 0.000 2.092 165 E HA 0.236 4.583 4.350 -0.005 0.000 0.271 165 E C -2.516 173.560 176.600 -0.874 0.000 0.919 165 E CA -2.343 53.652 56.400 -0.675 0.000 0.760 165 E CB 1.102 30.563 29.700 -0.398 0.000 1.106 165 E HN 0.446 nan 8.360 nan 0.000 0.408 166 P HA 0.019 nan 4.420 nan 0.000 0.244 166 P C 0.803 177.766 177.300 -0.563 0.000 1.769 166 P CA 0.005 62.757 63.100 -0.580 0.000 1.102 166 P CB 0.373 31.772 31.700 -0.503 0.000 1.937 167 V N 2.329 122.114 119.914 -0.215 0.000 2.469 167 V HA -0.188 3.929 4.120 -0.005 0.000 0.251 167 V C 2.180 178.203 176.094 -0.118 0.000 1.064 167 V CA 1.748 63.963 62.300 -0.142 0.000 1.066 167 V CB -1.320 30.487 31.823 -0.027 0.000 0.667 167 V HN 0.562 nan 8.190 nan 0.000 0.461 168 W N 0.828 122.098 121.300 -0.050 0.000 2.468 168 W HA 0.119 4.775 4.660 -0.006 0.000 0.262 168 W C 1.250 177.763 176.519 -0.010 0.000 1.241 168 W CA 0.856 58.186 57.345 -0.026 0.000 1.232 168 W CB -0.655 28.807 29.460 0.003 0.000 1.124 168 W HN 0.353 nan 8.180 nan 0.000 0.597 169 A N 0.739 123.115 122.820 -0.740 0.000 2.676 169 A HA 0.493 4.810 4.320 -0.005 0.000 0.297 169 A C -0.422 176.929 177.584 -0.387 0.000 1.132 169 A CA -0.392 51.250 52.037 -0.660 0.000 0.972 169 A CB -0.568 17.721 19.000 -1.184 0.000 1.197 169 A HN 0.162 nan 8.150 nan 0.000 0.524 170 I N 0.191 120.605 120.570 -0.260 0.000 2.411 170 I HA 0.460 4.627 4.170 -0.005 0.000 0.284 170 I C 1.118 177.178 176.117 -0.094 0.000 1.012 170 I CA -0.202 60.999 61.300 -0.166 0.000 1.119 170 I CB 1.683 39.586 38.000 -0.162 0.000 1.261 170 I HN 0.430 nan 8.210 nan 0.000 0.448 171 G N 3.593 112.351 108.800 -0.071 0.000 2.323 171 G HA2 -0.262 3.694 3.960 -0.005 0.000 0.292 171 G HA3 -0.262 3.694 3.960 -0.005 0.000 0.292 171 G C 0.530 175.411 174.900 -0.032 0.000 1.040 171 G CA 0.862 45.936 45.100 -0.042 0.000 0.942 171 G HN 0.635 nan 8.290 nan 0.000 0.506 172 T N -1.070 113.464 114.554 -0.034 0.000 2.955 172 T HA 0.426 4.773 4.350 -0.005 0.000 0.251 172 T C 1.890 176.593 174.700 0.006 0.000 1.002 172 T CA 1.163 63.260 62.100 -0.005 0.000 0.970 172 T CB 0.368 69.243 68.868 0.011 0.000 1.091 172 T HN 1.994 nan 8.240 nan 0.000 0.495 173 G N 2.593 111.389 108.800 -0.007 0.000 2.256 173 G HA2 -0.220 3.736 3.960 -0.005 0.000 0.272 173 G HA3 -0.220 3.736 3.960 -0.005 0.000 0.272 173 G C -0.176 174.738 174.900 0.022 0.000 1.076 173 G CA -0.184 44.919 45.100 0.005 0.000 0.882 173 G HN 0.430 nan 8.290 nan 0.000 0.497 174 K N 1.015 121.422 120.400 0.011 0.000 2.723 174 K HA 0.348 4.665 4.320 -0.005 0.000 0.229 174 K C 0.440 177.032 176.600 -0.013 0.000 1.022 174 K CA -0.058 56.262 56.287 0.055 0.000 1.045 174 K CB 1.127 33.715 32.500 0.147 0.000 1.227 174 K HN 0.435 nan 8.250 nan 0.000 0.516 175 T N -0.845 113.713 114.554 0.006 0.000 2.910 175 T HA 0.516 4.863 4.350 -0.005 0.000 0.293 175 T C 0.410 175.120 174.700 0.016 0.000 1.015 175 T CA -0.711 61.369 62.100 -0.034 0.000 1.094 175 T CB 1.423 70.294 68.868 0.005 0.000 0.968 175 T HN 0.403 nan 8.240 nan 0.000 0.521 176 A N 3.170 125.967 122.820 -0.038 0.000 2.327 176 A HA 0.618 4.934 4.320 -0.005 0.000 0.283 176 A C 0.978 178.659 177.584 0.162 0.000 1.127 176 A CA -0.596 51.539 52.037 0.162 0.000 0.810 176 A CB -0.013 19.087 19.000 0.166 0.000 1.066 176 A HN 1.186 nan 8.150 nan 0.000 0.492 177 T N 0.537 115.202 114.554 0.185 0.000 2.899 177 T HA 0.428 4.775 4.350 -0.005 0.000 0.284 177 T C -1.946 172.788 174.700 0.057 0.000 1.004 177 T CA -1.447 60.713 62.100 0.101 0.000 1.043 177 T CB 0.874 69.796 68.868 0.091 0.000 1.013 177 T HN 0.311 nan 8.240 nan 0.000 0.518 178 P HA -0.168 nan 4.420 nan 0.000 0.216 178 P C 1.837 179.119 177.300 -0.031 0.000 1.154 178 P CA 1.133 64.198 63.100 -0.058 0.000 0.865 178 P CB 0.034 31.713 31.700 -0.036 0.000 0.789 179 Q N -0.518 119.288 119.800 0.010 0.000 2.170 179 Q HA -0.172 4.165 4.340 -0.005 0.000 0.203 179 Q C 2.163 178.194 176.000 0.052 0.000 0.976 179 Q CA 1.426 57.242 55.803 0.022 0.000 0.858 179 Q CB -0.782 27.970 28.738 0.024 0.000 0.907 179 Q HN 0.528 nan 8.270 nan 0.000 0.433 180 Q N 0.259 120.119 119.800 0.099 0.000 2.079 180 Q HA -0.071 4.266 4.340 -0.005 0.000 0.200 180 Q C 2.145 178.272 176.000 0.212 0.000 0.974 180 Q CA 1.273 57.175 55.803 0.166 0.000 0.840 180 Q CB -0.232 28.672 28.738 0.278 0.000 0.898 180 Q HN 0.388 nan 8.270 nan 0.000 0.430 181 A N 1.258 124.197 122.820 0.198 0.000 1.859 181 A HA -0.328 3.988 4.320 -0.005 0.000 0.217 181 A C 2.102 179.768 177.584 0.137 0.000 1.198 181 A CA 1.983 54.149 52.037 0.214 0.000 0.629 181 A CB -0.815 18.079 19.000 -0.177 0.000 0.830 181 A HN 0.326 nan 8.150 nan 0.000 0.446 182 Q N 0.069 119.870 119.800 0.002 0.000 2.077 182 Q HA -0.247 4.090 4.340 -0.005 0.000 0.206 182 Q C 1.958 177.995 176.000 0.063 0.000 0.989 182 Q CA 2.549 58.351 55.803 -0.001 0.000 0.853 182 Q CB -0.524 28.201 28.738 -0.023 0.000 0.907 182 Q HN 0.747 nan 8.270 nan 0.000 0.418 183 E N -1.057 119.175 120.200 0.053 0.000 2.097 183 E HA -0.181 4.166 4.350 -0.005 0.000 0.196 183 E C 1.743 178.355 176.600 0.020 0.000 1.000 183 E CA 1.740 58.162 56.400 0.036 0.000 0.804 183 E CB 0.063 29.776 29.700 0.023 0.000 0.740 183 E HN 0.357 nan 8.360 nan 0.000 0.454 184 V N 0.554 120.467 119.914 -0.001 0.000 2.407 184 V HA -0.178 3.939 4.120 -0.005 0.000 0.245 184 V C 2.186 178.231 176.094 -0.081 0.000 1.041 184 V CA 1.602 63.807 62.300 -0.158 0.000 1.040 184 V CB -0.652 30.851 31.823 -0.533 0.000 0.671 184 V HN 0.380 nan 8.190 nan 0.000 0.455 185 H N 0.041 119.065 119.070 -0.077 0.000 2.352 185 H HA -0.212 4.340 4.556 -0.007 0.000 0.299 185 H C 2.440 177.783 175.328 0.025 0.000 1.097 185 H CA 1.990 58.040 56.048 0.003 0.000 1.311 185 H CB 0.243 30.036 29.762 0.052 0.000 1.377 185 H HN 0.541 nan 8.280 nan 0.000 0.504 186 E N 1.362 121.651 120.200 0.147 0.000 2.077 186 E HA -0.149 4.198 4.350 -0.005 0.000 0.193 186 E C 2.042 178.704 176.600 0.104 0.000 0.989 186 E CA 0.989 57.449 56.400 0.101 0.000 0.800 186 E CB 0.179 29.924 29.700 0.074 0.000 0.746 186 E HN 0.337 nan 8.360 nan 0.000 0.452 187 K N 0.067 120.538 120.400 0.118 0.000 2.097 187 K HA -0.090 4.227 4.320 -0.005 0.000 0.205 187 K C 2.259 179.041 176.600 0.303 0.000 1.050 187 K CA 0.952 57.366 56.287 0.211 0.000 0.938 187 K CB -0.043 32.571 32.500 0.190 0.000 0.718 187 K HN 0.201 nan 8.250 nan 0.000 0.442 188 L N 0.400 121.749 121.223 0.210 0.000 2.017 188 L HA -0.175 4.161 4.340 -0.005 0.000 0.208 188 L C 2.693 179.650 176.870 0.146 0.000 1.073 188 L CA 1.225 56.176 54.840 0.184 0.000 0.745 188 L CB -0.337 41.743 42.059 0.035 0.000 0.894 188 L HN 0.159 nan 8.230 nan 0.000 0.432 189 R N 0.042 120.599 120.500 0.095 0.000 2.105 189 R HA -0.155 4.181 4.340 -0.005 0.000 0.239 189 R C 2.201 178.527 176.300 0.043 0.000 1.135 189 R CA 1.424 57.557 56.100 0.056 0.000 0.967 189 R CB -0.445 29.886 30.300 0.051 0.000 0.861 189 R HN 0.431 nan 8.270 nan 0.000 0.442 190 G N -0.596 108.246 108.800 0.070 0.000 2.422 190 G HA2 -0.296 3.661 3.960 -0.005 0.000 0.218 190 G HA3 -0.296 3.661 3.960 -0.005 0.000 0.218 190 G C 1.130 176.024 174.900 -0.010 0.000 1.140 190 G CA 0.488 45.607 45.100 0.032 0.000 0.775 190 G HN 0.567 nan 8.290 nan 0.000 0.545 191 W N 0.819 122.002 121.300 -0.194 0.000 2.418 191 W HA 0.151 4.808 4.660 -0.004 0.000 0.292 191 W C 2.190 178.548 176.519 -0.269 0.000 1.213 191 W CA 0.602 57.731 57.345 -0.359 0.000 1.283 191 W CB -0.015 29.085 29.460 -0.601 0.000 1.119 191 W HN 0.097 nan 8.180 nan 0.000 0.542 192 L N 0.791 122.072 121.223 0.098 0.000 2.056 192 L HA -0.201 4.135 4.340 -0.005 0.000 0.207 192 L C 2.586 179.307 176.870 -0.248 0.000 1.078 192 L CA 1.798 56.590 54.840 -0.079 0.000 0.749 192 L CB -0.939 41.042 42.059 -0.129 0.000 0.901 192 L HN -0.067 nan 8.230 nan 0.000 0.433 193 K N 0.256 120.546 120.400 -0.183 0.000 2.063 193 K HA -0.214 4.103 4.320 -0.005 0.000 0.208 193 K C 2.156 178.620 176.600 -0.228 0.000 1.048 193 K CA 1.992 58.173 56.287 -0.176 0.000 0.928 193 K CB -0.040 32.392 32.500 -0.113 0.000 0.713 193 K HN 0.344 nan 8.250 nan 0.000 0.442 194 S N -0.940 114.580 115.700 -0.299 0.000 2.503 194 S HA 0.118 4.584 4.470 -0.005 0.000 0.215 194 S C 1.258 175.594 174.600 -0.439 0.000 1.003 194 S CA -0.067 57.940 58.200 -0.322 0.000 0.910 194 S CB 0.129 63.161 63.200 -0.280 0.000 0.790 194 S HN 0.305 nan 8.310 nan 0.000 0.514 195 N N 0.573 118.878 118.700 -0.659 0.000 2.294 195 N HA 0.247 4.983 4.740 -0.005 0.000 0.186 195 N C 0.928 176.151 175.510 -0.479 0.000 1.107 195 N CA 0.580 53.177 53.050 -0.754 0.000 0.884 195 N CB 1.046 38.594 38.487 -1.565 0.000 1.030 195 N HN 0.305 nan 8.380 nan 0.000 0.482 196 V N -0.284 119.395 119.914 -0.391 0.000 3.430 196 V HA 0.257 4.373 4.120 -0.005 0.000 0.211 196 V C 0.476 176.447 176.094 -0.206 0.000 1.173 196 V CA 0.414 62.565 62.300 -0.248 0.000 1.310 196 V CB 0.475 32.108 31.823 -0.315 0.000 1.361 196 V HN 0.299 nan 8.190 nan 0.000 0.512 197 S N -1.667 113.898 115.700 -0.226 0.000 2.645 197 S HA 0.249 4.716 4.470 -0.005 0.000 0.268 197 S C -0.240 174.267 174.600 -0.155 0.000 1.110 197 S CA -0.294 57.809 58.200 -0.163 0.000 0.823 197 S CB 1.206 64.335 63.200 -0.118 0.000 1.091 197 S HN 0.144 nan 8.310 nan 0.000 0.466 198 D N 1.183 121.516 120.400 -0.112 0.000 2.104 198 D HA -0.023 4.614 4.640 -0.005 0.000 0.194 198 D C 2.261 178.512 176.300 -0.082 0.000 0.994 198 D CA 2.135 56.081 54.000 -0.090 0.000 0.830 198 D CB -0.704 40.056 40.800 -0.065 0.000 0.959 198 D HN 0.736 nan 8.370 nan 0.000 0.452 199 A N 0.392 123.169 122.820 -0.072 0.000 1.908 199 A HA -0.143 4.174 4.320 -0.005 0.000 0.218 199 A C 2.551 180.091 177.584 -0.072 0.000 1.181 199 A CA 1.288 53.293 52.037 -0.053 0.000 0.627 199 A CB -0.694 18.286 19.000 -0.034 0.000 0.818 199 A HN 0.174 nan 8.150 nan 0.000 0.445 200 V N -0.471 119.364 119.914 -0.133 0.000 2.453 200 V HA -0.163 3.953 4.120 -0.005 0.000 0.247 200 V C 3.001 178.963 176.094 -0.220 0.000 1.048 200 V CA 1.709 63.878 62.300 -0.218 0.000 1.049 200 V CB -0.906 30.645 31.823 -0.454 0.000 0.672 200 V HN 0.615 nan 8.190 nan 0.000 0.457 201 A N -0.996 121.710 122.820 -0.190 0.000 1.898 201 A HA -0.271 4.046 4.320 -0.005 0.000 0.216 201 A C 2.134 179.678 177.584 -0.066 0.000 1.181 201 A CA 1.863 53.820 52.037 -0.134 0.000 0.620 201 A CB -0.440 18.492 19.000 -0.114 0.000 0.819 201 A HN 0.553 nan 8.150 nan 0.000 0.442 202 Q N -0.193 119.576 119.800 -0.051 0.000 2.230 202 Q HA -0.092 4.245 4.340 -0.005 0.000 0.202 202 Q C 2.150 178.150 176.000 -0.000 0.000 0.963 202 Q CA 1.705 57.496 55.803 -0.019 0.000 0.866 202 Q CB -0.010 28.718 28.738 -0.017 0.000 0.931 202 Q HN 0.835 nan 8.270 nan 0.000 0.452 203 S N -2.068 113.630 115.700 -0.004 0.000 2.505 203 S HA 0.120 4.587 4.470 -0.005 0.000 0.216 203 S C 0.668 175.296 174.600 0.045 0.000 1.018 203 S CA -0.404 57.812 58.200 0.027 0.000 0.911 203 S CB 0.417 63.637 63.200 0.034 0.000 0.818 203 S HN -0.019 nan 8.310 nan 0.000 0.497 204 T N 4.015 118.585 114.554 0.027 0.000 2.814 204 T HA 0.316 4.662 4.350 -0.005 0.000 0.297 204 T C -0.117 174.615 174.700 0.053 0.000 0.956 204 T CA -0.267 61.871 62.100 0.064 0.000 1.123 204 T CB 0.481 69.373 68.868 0.039 0.000 0.902 204 T HN 0.332 nan 8.240 nan 0.000 0.528 205 R N 3.000 123.527 120.500 0.045 0.000 2.234 205 R HA 0.443 4.780 4.340 -0.005 0.000 0.324 205 R C -0.347 175.959 176.300 0.011 0.000 1.054 205 R CA -0.346 55.763 56.100 0.015 0.000 0.912 205 R CB 0.568 30.844 30.300 -0.040 0.000 1.030 205 R HN 0.575 nan 8.270 nan 0.000 0.455 206 I N 5.576 126.186 120.570 0.067 0.000 2.330 206 I HA 0.318 4.485 4.170 -0.005 0.000 0.289 206 I C 0.352 176.593 176.117 0.205 0.000 1.001 206 I CA -0.694 60.660 61.300 0.090 0.000 1.193 206 I CB 0.984 39.031 38.000 0.079 0.000 1.345 206 I HN 0.540 nan 8.210 nan 0.000 0.461 207 I N 3.238 123.911 120.570 0.170 0.000 2.648 207 I HA 0.483 4.649 4.170 -0.005 0.000 0.304 207 I C -1.172 175.204 176.117 0.432 0.000 1.009 207 I CA -0.881 60.559 61.300 0.234 0.000 1.114 207 I CB 1.756 39.823 38.000 0.111 0.000 1.293 207 I HN 0.434 nan 8.210 nan 0.000 0.449 208 Y N 3.634 124.138 120.300 0.339 0.000 2.350 208 Y HA 0.597 5.143 4.550 -0.005 0.000 0.340 208 Y C 0.793 176.886 175.900 0.322 0.000 1.006 208 Y CA -0.535 57.818 58.100 0.422 0.000 1.166 208 Y CB 1.743 40.447 38.460 0.406 0.000 1.168 208 Y HN 0.763 nan 8.280 nan 0.000 0.502 209 G N 4.047 112.695 108.800 -0.254 0.000 3.605 209 G HA2 0.302 4.258 3.960 -0.005 0.000 0.277 209 G HA3 0.302 4.258 3.960 -0.005 0.000 0.277 209 G C 0.496 175.090 174.900 -0.509 0.000 1.093 209 G CA 0.126 45.075 45.100 -0.252 0.000 0.821 209 G HN 0.989 nan 8.290 nan 0.000 0.532 210 G N 0.138 108.252 108.800 -1.143 0.000 2.508 210 G HA2 0.359 4.316 3.960 -0.005 0.000 0.278 210 G HA3 0.359 4.316 3.960 -0.005 0.000 0.278 210 G C 0.242 174.953 174.900 -0.315 0.000 1.389 210 G CA -0.032 44.558 45.100 -0.849 0.000 1.050 210 G HN 0.301 nan 8.290 nan 0.000 0.522 211 S N -0.625 115.006 115.700 -0.114 0.000 2.455 211 S HA 0.383 4.850 4.470 -0.005 0.000 0.278 211 S C -0.071 174.562 174.600 0.055 0.000 1.216 211 S CA -0.596 57.588 58.200 -0.027 0.000 1.055 211 S CB -0.531 62.648 63.200 -0.035 0.000 0.939 211 S HN 1.031 nan 8.310 nan 0.000 0.494 212 V N 3.325 123.233 119.914 -0.010 0.000 2.656 212 V HA 0.862 4.979 4.120 -0.005 0.000 0.307 212 V C 0.181 176.218 176.094 -0.094 0.000 1.051 212 V CA -0.693 61.556 62.300 -0.086 0.000 0.893 212 V CB 1.093 32.715 31.823 -0.335 0.000 0.999 212 V HN 0.890 nan 8.190 nan 0.000 0.426 213 T N 0.300 114.803 114.554 -0.084 0.000 2.927 213 T HA 0.644 4.990 4.350 -0.005 0.000 0.286 213 T C 1.294 175.956 174.700 -0.063 0.000 1.040 213 T CA 0.033 62.101 62.100 -0.053 0.000 1.010 213 T CB 1.562 70.415 68.868 -0.025 0.000 1.177 213 T HN 1.112 nan 8.240 nan 0.000 0.546 214 G N -0.153 108.628 108.800 -0.031 0.000 2.462 214 G HA2 0.010 3.967 3.960 -0.005 0.000 0.220 214 G HA3 0.010 3.967 3.960 -0.005 0.000 0.220 214 G C 1.531 176.420 174.900 -0.018 0.000 1.121 214 G CA 0.836 45.923 45.100 -0.022 0.000 0.758 214 G HN 1.107 nan 8.290 nan 0.000 0.559 215 A N 0.442 123.253 122.820 -0.016 0.000 1.970 215 A HA 0.104 4.420 4.320 -0.005 0.000 0.216 215 A C 2.571 180.151 177.584 -0.006 0.000 1.170 215 A CA 2.245 54.278 52.037 -0.008 0.000 0.645 215 A CB -0.530 18.467 19.000 -0.005 0.000 0.816 215 A HN 0.480 nan 8.150 nan 0.000 0.447 216 T N -2.927 111.618 114.554 -0.015 0.000 3.051 216 T HA -0.109 4.238 4.350 -0.005 0.000 0.255 216 T C 1.962 176.667 174.700 0.007 0.000 1.085 216 T CA 1.049 63.147 62.100 -0.004 0.000 1.109 216 T CB -1.344 67.525 68.868 0.000 0.000 0.921 216 T HN 0.782 nan 8.240 nan 0.000 0.488 217 C N 1.994 121.276 119.300 -0.031 0.000 2.413 217 C HA 0.064 4.521 4.460 -0.005 0.000 0.277 217 C C 2.529 177.636 174.990 0.196 0.000 1.265 217 C CA 0.460 59.480 59.018 0.004 0.000 1.752 217 C CB -1.176 26.491 27.740 -0.120 0.000 1.998 217 C HN 0.428 nan 8.230 nan 0.000 0.489 218 K N 0.899 121.359 120.400 0.100 0.000 2.057 218 K HA -0.192 4.125 4.320 -0.005 0.000 0.207 218 K C 2.286 178.929 176.600 0.072 0.000 1.049 218 K CA 2.030 58.365 56.287 0.079 0.000 0.931 218 K CB -0.381 32.138 32.500 0.031 0.000 0.714 218 K HN 0.713 nan 8.250 nan 0.000 0.440 219 E N 0.862 121.098 120.200 0.060 0.000 2.152 219 E HA -0.114 4.233 4.350 -0.005 0.000 0.192 219 E C 1.971 178.599 176.600 0.047 0.000 0.983 219 E CA 0.512 56.935 56.400 0.038 0.000 0.818 219 E CB 0.127 29.841 29.700 0.023 0.000 0.758 219 E HN 0.193 nan 8.360 nan 0.000 0.467 220 L N -0.017 121.268 121.223 0.103 0.000 2.179 220 L HA -0.003 4.334 4.340 -0.005 0.000 0.208 220 L C 2.439 179.379 176.870 0.116 0.000 1.096 220 L CA 0.776 55.677 54.840 0.102 0.000 0.779 220 L CB -0.200 41.985 42.059 0.211 0.000 0.922 220 L HN 0.171 nan 8.230 nan 0.000 0.443 221 A N -1.043 121.905 122.820 0.213 0.000 2.119 221 A HA -0.070 4.246 4.320 -0.005 0.000 0.217 221 A C 2.231 179.815 177.584 -0.001 0.000 1.153 221 A CA 1.182 53.283 52.037 0.106 0.000 0.692 221 A CB -0.252 18.836 19.000 0.147 0.000 0.799 221 A HN 0.335 nan 8.150 nan 0.000 0.458 222 S N 0.420 116.120 115.700 0.000 0.000 2.593 222 S HA 0.067 4.533 4.470 -0.005 0.000 0.217 222 S C 0.447 175.034 174.600 -0.023 0.000 0.966 222 S CA -0.081 58.105 58.200 -0.023 0.000 0.914 222 S CB -0.047 63.143 63.200 -0.017 0.000 0.776 222 S HN 0.535 nan 8.310 nan 0.000 0.523 223 Q N 1.548 121.330 119.800 -0.031 0.000 2.314 223 Q HA 0.206 4.543 4.340 -0.005 0.000 0.258 223 Q C -1.773 174.207 176.000 -0.032 0.000 0.954 223 Q CA -2.019 53.758 55.803 -0.043 0.000 0.890 223 Q CB 0.267 28.953 28.738 -0.087 0.000 1.210 223 Q HN 0.068 nan 8.270 nan 0.000 0.410 224 P HA -0.118 nan 4.420 nan 0.000 0.216 224 P C 0.079 177.388 177.300 0.015 0.000 1.150 224 P CA 1.312 64.413 63.100 0.001 0.000 0.837 224 P CB 0.410 32.113 31.700 0.006 0.000 0.786 225 D N -1.358 119.050 120.400 0.014 0.000 2.368 225 D HA 0.094 4.730 4.640 -0.005 0.000 0.218 225 D C -0.119 176.224 176.300 0.071 0.000 1.112 225 D CA 0.174 54.213 54.000 0.064 0.000 0.834 225 D CB 0.737 41.603 40.800 0.110 0.000 0.953 225 D HN 0.036 nan 8.370 nan 0.000 0.505 226 V N 2.054 121.931 119.914 -0.062 0.000 2.383 226 V HA 0.083 4.199 4.120 -0.005 0.000 0.275 226 V C 0.539 176.634 176.094 0.003 0.000 1.036 226 V CA -0.232 61.985 62.300 -0.138 0.000 0.889 226 V CB 1.883 33.533 31.823 -0.288 0.000 0.985 226 V HN -0.042 nan 8.190 nan 0.000 0.459 227 D N 3.882 124.304 120.400 0.036 0.000 2.402 227 D HA 0.417 5.054 4.640 -0.005 0.000 0.216 227 D C 0.780 176.943 176.300 -0.228 0.000 1.128 227 D CA 0.894 54.919 54.000 0.043 0.000 0.833 227 D CB 1.370 42.207 40.800 0.060 0.000 0.971 227 D HN 0.781 nan 8.370 nan 0.000 0.503 228 G N 0.075 108.580 108.800 -0.491 0.000 2.302 228 G HA2 0.179 4.136 3.960 -0.005 0.000 0.264 228 G HA3 0.179 4.136 3.960 -0.005 0.000 0.264 228 G C -1.719 172.725 174.900 -0.760 0.000 1.335 228 G CA -1.068 43.374 45.100 -1.097 0.000 0.982 228 G HN 0.072 nan 8.290 nan 0.000 0.473 229 F N -0.712 119.198 119.950 -0.067 0.000 2.591 229 F HA 0.653 5.179 4.527 -0.003 0.000 0.309 229 F C -0.391 175.474 175.800 0.107 0.000 1.098 229 F CA -0.868 57.184 58.000 0.088 0.000 0.937 229 F CB 2.404 41.463 39.000 0.098 0.000 1.250 229 F HN 0.455 nan 8.300 nan 0.000 0.447 230 L N 4.316 125.733 121.223 0.324 0.000 2.276 230 L HA 0.642 4.978 4.340 -0.005 0.000 0.286 230 L C -0.990 175.988 176.870 0.180 0.000 1.024 230 L CA -0.536 54.433 54.840 0.215 0.000 0.826 230 L CB 1.050 43.201 42.059 0.154 0.000 1.211 230 L HN 0.367 nan 8.230 nan 0.000 0.422 231 V N 5.928 125.956 119.914 0.190 0.000 2.407 231 V HA 0.595 4.712 4.120 -0.005 0.000 0.278 231 V C 0.972 177.123 176.094 0.096 0.000 1.037 231 V CA 0.062 62.453 62.300 0.152 0.000 0.900 231 V CB 0.708 32.687 31.823 0.259 0.000 0.983 231 V HN 0.881 nan 8.190 nan 0.000 0.459 232 G N 3.386 112.223 108.800 0.063 0.000 3.056 232 G HA2 0.240 4.197 3.960 -0.005 0.000 0.175 232 G HA3 0.240 4.197 3.960 -0.005 0.000 0.175 232 G C 1.436 176.357 174.900 0.036 0.000 1.894 232 G CA 0.507 45.638 45.100 0.052 0.000 0.910 232 G HN 0.913 nan 8.290 nan 0.000 0.462 233 G N 0.793 109.604 108.800 0.017 0.000 2.505 233 G HA2 -0.046 3.910 3.960 -0.005 0.000 0.220 233 G HA3 -0.046 3.910 3.960 -0.005 0.000 0.220 233 G C 1.963 176.857 174.900 -0.009 0.000 1.145 233 G CA 1.923 47.022 45.100 -0.001 0.000 0.761 233 G HN 0.880 nan 8.290 nan 0.000 0.571 234 A N 0.758 123.587 122.820 0.014 0.000 2.121 234 A HA 0.096 4.413 4.320 -0.005 0.000 0.218 234 A C 2.570 180.178 177.584 0.039 0.000 1.154 234 A CA 1.893 53.953 52.037 0.038 0.000 0.679 234 A CB -0.402 18.638 19.000 0.066 0.000 0.795 234 A HN 0.362 nan 8.150 nan 0.000 0.458 235 S N -0.062 115.615 115.700 -0.040 0.000 2.465 235 S HA -0.088 4.379 4.470 -0.005 0.000 0.241 235 S C 1.306 175.708 174.600 -0.330 0.000 1.000 235 S CA 1.321 59.341 58.200 -0.299 0.000 0.964 235 S CB -0.310 62.816 63.200 -0.122 0.000 0.763 235 S HN 0.564 nan 8.310 nan 0.000 0.512 236 L N -0.134 120.944 121.223 -0.242 0.000 2.640 236 L HA 0.258 4.595 4.340 -0.005 0.000 0.230 236 L C 0.452 177.201 176.870 -0.200 0.000 1.123 236 L CA 0.178 54.819 54.840 -0.332 0.000 0.900 236 L CB 0.086 41.968 42.059 -0.296 0.000 1.146 236 L HN 0.104 nan 8.230 nan 0.000 0.484 237 K N -0.370 119.972 120.400 -0.097 0.000 2.258 237 K HA 0.406 4.723 4.320 -0.005 0.000 0.236 237 K C -1.934 174.681 176.600 0.026 0.000 1.008 237 K CA -1.853 54.411 56.287 -0.040 0.000 0.869 237 K CB 0.800 33.289 32.500 -0.018 0.000 1.171 237 K HN -0.391 nan 8.250 nan 0.000 0.447 238 P HA -0.083 nan 4.420 nan 0.000 0.223 238 P C 0.566 177.915 177.300 0.082 0.000 1.151 238 P CA 0.900 64.037 63.100 0.060 0.000 0.787 238 P CB 0.227 31.944 31.700 0.028 0.000 0.788 239 E N -1.417 118.823 120.200 0.066 0.000 2.236 239 E HA -0.265 4.082 4.350 -0.005 0.000 0.205 239 E C 1.549 178.219 176.600 0.116 0.000 1.028 239 E CA 0.935 57.376 56.400 0.068 0.000 0.827 239 E CB -0.553 29.179 29.700 0.053 0.000 0.735 239 E HN 0.210 nan 8.360 nan 0.000 0.470 240 F N 0.409 120.360 119.950 0.003 0.000 2.126 240 F HA -0.219 4.305 4.527 -0.005 0.000 0.299 240 F C 2.063 177.885 175.800 0.037 0.000 1.096 240 F CA 1.107 59.122 58.000 0.024 0.000 1.255 240 F CB -0.290 38.736 39.000 0.044 0.000 0.997 240 F HN -0.159 nan 8.300 nan 0.000 0.479 241 V N 0.230 120.177 119.914 0.055 0.000 2.407 241 V HA -0.308 3.809 4.120 -0.005 0.000 0.248 241 V C 2.103 178.155 176.094 -0.070 0.000 1.055 241 V CA 2.083 64.360 62.300 -0.039 0.000 1.049 241 V CB -0.801 31.038 31.823 0.027 0.000 0.662 241 V HN 0.256 nan 8.190 nan 0.000 0.455 242 D N 0.266 120.646 120.400 -0.033 0.000 2.117 242 D HA -0.129 4.508 4.640 -0.005 0.000 0.197 242 D C 2.066 178.346 176.300 -0.033 0.000 0.987 242 D CA 1.394 55.380 54.000 -0.025 0.000 0.829 242 D CB -0.231 40.565 40.800 -0.007 0.000 0.961 242 D HN 0.422 nan 8.370 nan 0.000 0.460 243 I N 0.852 121.378 120.570 -0.072 0.000 2.286 243 I HA -0.213 3.954 4.170 -0.005 0.000 0.248 243 I C 2.399 178.527 176.117 0.018 0.000 1.115 243 I CA 0.637 61.911 61.300 -0.044 0.000 1.392 243 I CB -0.126 37.803 38.000 -0.117 0.000 1.065 243 I HN -0.052 nan 8.210 nan 0.000 0.418 244 I N 0.860 121.318 120.570 -0.186 0.000 2.335 244 I HA -0.291 3.876 4.170 -0.005 0.000 0.251 244 I C 1.240 177.383 176.117 0.044 0.000 1.129 244 I CA 1.311 62.540 61.300 -0.117 0.000 1.402 244 I CB -0.413 37.432 38.000 -0.258 0.000 1.069 244 I HN 0.342 nan 8.210 nan 0.000 0.424 245 N N 0.920 119.625 118.700 0.008 0.000 2.295 245 N HA 0.180 4.917 4.740 -0.005 0.000 0.221 245 N C 1.478 176.979 175.510 -0.014 0.000 1.129 245 N CA 0.396 53.443 53.050 -0.005 0.000 0.836 245 N CB 0.684 39.160 38.487 -0.019 0.000 1.040 245 N HN 0.241 nan 8.380 nan 0.000 0.494 246 A N 0.971 123.821 122.820 0.050 0.000 1.972 246 A HA -0.104 4.212 4.320 -0.005 0.000 0.219 246 A C 2.084 179.595 177.584 -0.123 0.000 1.169 246 A CA 1.236 53.307 52.037 0.058 0.000 0.635 246 A CB -0.073 19.138 19.000 0.352 0.000 0.810 246 A HN 0.105 nan 8.150 nan 0.000 0.446 247 K N -0.493 119.685 120.400 -0.369 0.000 2.374 247 K HA 0.078 4.395 4.320 -0.005 0.000 0.196 247 K C 0.233 176.688 176.600 -0.242 0.000 1.023 247 K CA -0.158 55.865 56.287 -0.441 0.000 1.103 247 K CB 0.111 32.084 32.500 -0.879 0.000 0.848 247 K HN 0.497 nan 8.250 nan 0.000 0.528 248 Q N 0.000 119.706 119.800 -0.156 0.000 2.315 248 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 248 Q CA 0.000 55.747 55.803 -0.093 0.000 1.022 248 Q CB 0.000 28.702 28.738 -0.060 0.000 1.108 248 Q HN 0.000 nan 8.270 nan 0.000 0.481