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 3gkb_1_B DATA FIRST_RESID 6 DATA SEQUENCE YSTLRVSSEH GVARIILDNP PVNVIGATMM RELRTVLTTL ADDSSVRVIV DATA SEQUENCE FSSADPEFFL AHVDMRIGEK MDALQELAAS APADVNVFQA VGELIRHQPQ DATA SEQUENCE VTIVKLAGKA RGGGAEFVAA ADMAFAAAET AGLGQIEALM GIIPGGGGTQ DATA SEQUENCE YLRGRVGRNR ALEVVLTADL FDAETAASYG WINRALPADE LDEYVDRVAR DATA SEQUENCE NIAALPDGVI EAAKRSLPAD DLKEGLLGEN DAWAATFSLP AAQQLISGGL DATA SEQUENCE KDGAQTPAGE RDLEGLMRSV AREGHHHHHH 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 6 Y HA 0.000 nan 4.550 nan 0.000 0.201 6 Y C 0.000 175.905 175.900 0.008 0.000 1.272 6 Y CA 0.000 58.107 58.100 0.012 0.000 1.940 6 Y CB 0.000 38.471 38.460 0.018 0.000 1.050 7 S N -1.889 113.913 115.700 0.171 0.000 2.503 7 S HA -0.017 4.453 4.470 0.000 0.000 0.217 7 S C 1.062 175.704 174.600 0.071 0.000 0.999 7 S CA 0.993 59.247 58.200 0.089 0.000 0.914 7 S CB -0.119 63.118 63.200 0.063 0.000 0.782 7 S HN 0.863 nan 8.310 nan 0.000 0.520 8 T N -0.438 114.164 114.554 0.079 0.000 3.040 8 T HA 0.587 4.937 4.350 0.000 0.000 0.266 8 T C -0.045 174.660 174.700 0.009 0.000 1.005 8 T CA -0.155 61.962 62.100 0.028 0.000 0.906 8 T CB -0.350 68.525 68.868 0.012 0.000 1.082 8 T HN 0.515 nan 8.240 nan 0.000 0.531 9 L N -2.404 118.845 121.223 0.044 0.000 2.671 9 L HA 0.804 5.144 4.340 0.000 0.000 0.259 9 L C -1.434 175.489 176.870 0.089 0.000 1.021 9 L CA -1.412 53.441 54.840 0.022 0.000 0.871 9 L CB 1.595 43.634 42.059 -0.033 0.000 1.472 9 L HN -0.169 nan 8.230 nan 0.000 0.410 10 R N 0.341 120.881 120.500 0.067 0.000 2.744 10 R HA 0.925 5.265 4.340 0.000 0.000 0.279 10 R C -1.609 174.733 176.300 0.071 0.000 0.977 10 R CA -1.052 55.111 56.100 0.104 0.000 0.906 10 R CB 2.730 33.071 30.300 0.068 0.000 1.197 10 R HN 0.540 nan 8.270 nan 0.000 0.463 11 V N 1.343 121.318 119.914 0.102 0.000 2.656 11 V HA 0.585 4.705 4.120 0.000 0.000 0.307 11 V C -0.501 175.621 176.094 0.046 0.000 1.051 11 V CA -0.709 61.624 62.300 0.055 0.000 0.893 11 V CB 1.910 33.768 31.823 0.059 0.000 0.999 11 V HN 1.000 nan 8.190 nan 0.000 0.426 12 S N 2.001 117.709 115.700 0.013 0.000 2.564 12 S HA 0.934 5.404 4.470 0.000 0.000 0.274 12 S C -0.694 173.894 174.600 -0.019 0.000 1.124 12 S CA -0.442 57.758 58.200 0.001 0.000 0.869 12 S CB 2.180 65.380 63.200 -0.001 0.000 1.105 12 S HN 1.386 nan 8.310 nan 0.000 0.472 13 S N 0.170 115.851 115.700 -0.032 0.000 2.541 13 S HA 0.838 5.308 4.470 0.000 0.000 0.271 13 S C -1.250 173.299 174.600 -0.086 0.000 1.133 13 S CA -0.557 57.615 58.200 -0.047 0.000 0.876 13 S CB 1.904 65.082 63.200 -0.036 0.000 1.105 13 S HN 1.037 nan 8.310 nan 0.000 0.470 14 E N 0.210 120.341 120.200 -0.115 0.000 2.388 14 E HA 0.306 4.656 4.350 0.000 0.000 0.282 14 E C -1.075 175.401 176.600 -0.207 0.000 1.026 14 E CA -0.697 55.539 56.400 -0.272 0.000 0.820 14 E CB 0.672 30.135 29.700 -0.395 0.000 1.226 14 E HN 0.896 nan 8.360 nan 0.000 0.432 15 H N 1.240 120.306 119.070 -0.006 0.000 2.861 15 H HA -0.232 4.324 4.556 0.000 0.000 0.289 15 H C 0.763 176.086 175.328 -0.009 0.000 1.176 15 H CA 1.711 57.754 56.048 -0.008 0.000 1.146 15 H CB -1.632 28.124 29.762 -0.009 0.000 1.330 15 H HN 1.078 nan 8.280 nan 0.000 0.379 16 G N -1.503 107.328 108.800 0.052 0.000 2.176 16 G HA2 -0.266 3.694 3.960 0.000 0.000 0.253 16 G HA3 -0.266 3.694 3.960 0.000 0.000 0.253 16 G C 0.148 175.060 174.900 0.020 0.000 0.979 16 G CA 0.222 45.341 45.100 0.031 0.000 0.641 16 G HN 0.525 nan 8.290 nan 0.000 0.530 17 V N 0.890 120.816 119.914 0.020 0.000 2.409 17 V HA 0.801 4.921 4.120 0.000 0.000 0.291 17 V C 0.550 176.631 176.094 -0.021 0.000 1.020 17 V CA -0.383 61.920 62.300 0.004 0.000 0.848 17 V CB 1.501 33.338 31.823 0.023 0.000 0.990 17 V HN 1.091 nan 8.190 nan 0.000 0.430 18 A N 5.771 128.564 122.820 -0.046 0.000 2.309 18 A HA 0.765 5.085 4.320 0.000 0.000 0.298 18 A C 0.055 177.583 177.584 -0.093 0.000 1.165 18 A CA -0.580 51.417 52.037 -0.065 0.000 0.821 18 A CB 0.542 19.496 19.000 -0.076 0.000 1.102 18 A HN 0.822 nan 8.150 nan 0.000 0.500 19 R N 1.889 122.347 120.500 -0.069 0.000 2.343 19 R HA 0.512 4.852 4.340 0.000 0.000 0.320 19 R C -1.256 175.002 176.300 -0.070 0.000 0.956 19 R CA -0.237 55.824 56.100 -0.066 0.000 0.836 19 R CB 1.458 31.748 30.300 -0.016 0.000 1.151 19 R HN 0.695 nan 8.270 nan 0.000 0.450 20 I N 5.388 125.892 120.570 -0.109 0.000 2.330 20 I HA 0.334 4.504 4.170 0.000 0.000 0.289 20 I C -0.198 175.943 176.117 0.039 0.000 1.001 20 I CA -0.527 60.747 61.300 -0.045 0.000 1.193 20 I CB 1.363 39.319 38.000 -0.074 0.000 1.345 20 I HN 0.426 nan 8.210 nan 0.000 0.461 21 I N 7.281 127.866 120.570 0.025 0.000 2.330 21 I HA 0.319 4.489 4.170 0.000 0.000 0.289 21 I C -0.344 175.760 176.117 -0.022 0.000 1.001 21 I CA -0.560 60.748 61.300 0.013 0.000 1.193 21 I CB 1.275 39.283 38.000 0.014 0.000 1.345 21 I HN 0.336 nan 8.210 nan 0.000 0.461 22 L N 6.253 127.420 121.223 -0.093 0.000 2.290 22 L HA 0.378 4.718 4.340 0.000 0.000 0.284 22 L C -0.319 176.475 176.870 -0.127 0.000 1.078 22 L CA 0.137 54.880 54.840 -0.161 0.000 0.815 22 L CB 0.426 42.258 42.059 -0.377 0.000 1.162 22 L HN 0.537 nan 8.230 nan 0.000 0.435 23 D N 2.967 123.319 120.400 -0.080 0.000 2.411 23 D HA 0.145 4.785 4.640 0.000 0.000 0.239 23 D C -1.148 175.132 176.300 -0.033 0.000 1.307 23 D CA -0.342 53.631 54.000 -0.045 0.000 0.930 23 D CB 0.707 41.497 40.800 -0.016 0.000 1.395 23 D HN 0.367 nan 8.370 nan 0.000 0.536 24 N N 3.430 122.102 118.700 -0.047 0.000 2.750 24 N HA 0.364 5.104 4.740 0.000 0.000 0.253 24 N C -2.872 172.616 175.510 -0.038 0.000 1.408 24 N CA -1.487 51.539 53.050 -0.039 0.000 0.780 24 N CB 1.420 39.875 38.487 -0.054 0.000 1.191 24 N HN 0.043 nan 8.380 nan 0.000 0.511 25 P HA 0.099 nan 4.420 nan 0.000 0.267 25 P C -1.772 175.513 177.300 -0.024 0.000 1.201 25 P CA -0.687 62.406 63.100 -0.012 0.000 0.775 25 P CB 0.496 32.196 31.700 0.001 0.000 0.854 26 P HA 0.032 nan 4.420 nan 0.000 0.252 26 P C 0.403 177.697 177.300 -0.011 0.000 1.218 26 P CA 0.663 63.757 63.100 -0.009 0.000 0.807 26 P CB 0.415 32.112 31.700 -0.006 0.000 1.072 27 V N -5.271 114.586 119.914 -0.095 0.000 3.261 27 V HA 0.434 4.554 4.120 0.000 0.000 0.330 27 V C -0.251 175.724 176.094 -0.199 0.000 1.461 27 V CA -0.494 61.684 62.300 -0.204 0.000 1.127 27 V CB -1.252 30.211 31.823 -0.600 0.000 1.044 27 V HN -0.124 nan 8.190 nan 0.000 0.499 28 N N 1.016 119.643 118.700 -0.120 0.000 2.738 28 N HA -0.142 4.598 4.740 0.000 0.000 0.249 28 N C 0.070 175.459 175.510 -0.202 0.000 1.047 28 N CA 1.145 54.112 53.050 -0.140 0.000 0.707 28 N CB -1.649 36.765 38.487 -0.122 0.000 0.937 28 N HN 1.290 nan 8.380 nan 0.000 0.545 29 V N -1.757 118.026 119.914 -0.219 0.000 2.963 29 V HA 0.287 4.407 4.120 0.000 0.000 0.306 29 V C 1.091 177.110 176.094 -0.125 0.000 1.077 29 V CA -0.402 61.756 62.300 -0.237 0.000 1.124 29 V CB 0.904 32.598 31.823 -0.215 0.000 0.987 29 V HN 0.208 nan 8.190 nan 0.000 0.487 30 I N 4.800 125.325 120.570 -0.076 0.000 2.281 30 I HA 0.529 4.699 4.170 0.000 0.000 0.293 30 I C 1.047 177.200 176.117 0.061 0.000 1.085 30 I CA 0.403 61.707 61.300 0.006 0.000 1.257 30 I CB 0.184 38.223 38.000 0.065 0.000 1.430 30 I HN 0.941 nan 8.210 nan 0.000 0.489 31 G N 3.288 112.117 108.800 0.047 0.000 2.613 31 G HA2 0.526 4.486 3.960 0.000 0.000 0.303 31 G HA3 0.526 4.486 3.960 0.000 0.000 0.303 31 G C 0.866 175.813 174.900 0.078 0.000 1.312 31 G CA -0.077 45.066 45.100 0.071 0.000 1.036 31 G HN 0.608 nan 8.290 nan 0.000 0.513 32 A N -0.953 121.911 122.820 0.073 0.000 1.933 32 A HA -0.016 4.304 4.320 0.000 0.000 0.218 32 A C 2.414 180.023 177.584 0.042 0.000 1.175 32 A CA 2.568 54.638 52.037 0.053 0.000 0.628 32 A CB -0.978 18.048 19.000 0.043 0.000 0.814 32 A HN 0.564 nan 8.150 nan 0.000 0.444 33 T N -0.386 114.193 114.554 0.042 0.000 2.708 33 T HA -0.172 4.178 4.350 0.000 0.000 0.266 33 T C 1.951 176.678 174.700 0.045 0.000 1.037 33 T CA 1.636 63.762 62.100 0.044 0.000 1.146 33 T CB -0.285 68.609 68.868 0.043 0.000 0.865 33 T HN 0.512 nan 8.240 nan 0.000 0.435 34 M N 0.353 119.976 119.600 0.038 0.000 2.117 34 M HA -0.078 4.402 4.480 0.000 0.000 0.262 34 M C 2.203 178.529 176.300 0.043 0.000 1.065 34 M CA 1.660 56.979 55.300 0.031 0.000 1.114 34 M CB -0.278 32.330 32.600 0.013 0.000 1.361 34 M HN 0.251 nan 8.290 nan 0.000 0.408 35 M N -0.846 118.786 119.600 0.054 0.000 2.108 35 M HA -0.251 4.229 4.480 0.000 0.000 0.261 35 M C 2.289 178.609 176.300 0.033 0.000 1.066 35 M CA 1.872 57.204 55.300 0.054 0.000 1.107 35 M CB -0.536 32.090 32.600 0.043 0.000 1.356 35 M HN 0.295 nan 8.290 nan 0.000 0.406 36 R N 0.548 121.066 120.500 0.030 0.000 2.073 36 R HA -0.119 4.221 4.340 0.000 0.000 0.229 36 R C 1.816 178.138 176.300 0.036 0.000 1.120 36 R CA 1.475 57.594 56.100 0.031 0.000 0.967 36 R CB -0.014 30.308 30.300 0.037 0.000 0.862 36 R HN 0.414 nan 8.270 nan 0.000 0.436 37 E N 0.399 120.618 120.200 0.032 0.000 2.106 37 E HA -0.168 4.182 4.350 0.000 0.000 0.192 37 E C 2.085 178.615 176.600 -0.116 0.000 0.984 37 E CA 1.086 57.475 56.400 -0.019 0.000 0.806 37 E CB -0.035 29.660 29.700 -0.010 0.000 0.750 37 E HN 0.336 nan 8.360 nan 0.000 0.458 38 L N 0.632 121.834 121.223 -0.035 0.000 2.042 38 L HA -0.222 4.118 4.340 0.000 0.000 0.210 38 L C 2.756 179.633 176.870 0.012 0.000 1.076 38 L CA 1.277 56.125 54.840 0.014 0.000 0.749 38 L CB -0.318 41.802 42.059 0.102 0.000 0.893 38 L HN 0.067 nan 8.230 nan 0.000 0.432 39 R N -0.556 119.953 120.500 0.015 0.000 2.073 39 R HA -0.168 4.172 4.340 0.000 0.000 0.234 39 R C 2.255 178.566 176.300 0.019 0.000 1.134 39 R CA 2.116 58.227 56.100 0.018 0.000 0.952 39 R CB -0.300 30.009 30.300 0.016 0.000 0.850 39 R HN 0.272 nan 8.270 nan 0.000 0.433 40 T N 0.201 114.768 114.554 0.022 0.000 2.684 40 T HA -0.130 4.220 4.350 0.000 0.000 0.267 40 T C 1.820 176.541 174.700 0.035 0.000 1.036 40 T CA 1.612 63.744 62.100 0.054 0.000 1.148 40 T CB -0.215 68.733 68.868 0.134 0.000 0.863 40 T HN 0.043 nan 8.240 nan 0.000 0.436 41 V N 1.294 121.171 119.914 -0.062 0.000 2.358 41 V HA -0.071 4.049 4.120 0.000 0.000 0.246 41 V C 2.487 178.579 176.094 -0.004 0.000 1.047 41 V CA 1.406 63.660 62.300 -0.076 0.000 1.035 41 V CB -0.630 31.043 31.823 -0.250 0.000 0.658 41 V HN 0.420 nan 8.190 nan 0.000 0.452 42 L N -0.497 120.737 121.223 0.017 0.000 2.093 42 L HA -0.135 4.205 4.340 0.000 0.000 0.208 42 L C 2.612 179.503 176.870 0.034 0.000 1.085 42 L CA 1.703 56.569 54.840 0.043 0.000 0.755 42 L CB -0.900 41.204 42.059 0.074 0.000 0.904 42 L HN 0.342 nan 8.230 nan 0.000 0.435 43 T N -1.117 113.456 114.554 0.031 0.000 2.746 43 T HA -0.165 4.185 4.350 0.000 0.000 0.267 43 T C 1.905 176.624 174.700 0.031 0.000 1.039 43 T CA 1.894 64.011 62.100 0.029 0.000 1.142 43 T CB -0.234 68.650 68.868 0.027 0.000 0.866 43 T HN 0.342 nan 8.240 nan 0.000 0.444 44 T N 2.477 117.054 114.554 0.038 0.000 2.708 44 T HA 0.035 4.385 4.350 0.000 0.000 0.266 44 T C 1.987 176.705 174.700 0.031 0.000 1.037 44 T CA 0.895 63.020 62.100 0.041 0.000 1.146 44 T CB -0.466 68.441 68.868 0.064 0.000 0.865 44 T HN 0.241 nan 8.240 nan 0.000 0.435 45 L N 0.805 122.044 121.223 0.026 0.000 2.083 45 L HA -0.053 4.287 4.340 0.000 0.000 0.209 45 L C 2.993 179.872 176.870 0.015 0.000 1.083 45 L CA 0.997 55.846 54.840 0.015 0.000 0.752 45 L CB -0.635 41.425 42.059 0.002 0.000 0.899 45 L HN 0.242 nan 8.230 nan 0.000 0.433 46 A N -0.584 122.248 122.820 0.021 0.000 2.024 46 A HA -0.211 4.109 4.320 0.000 0.000 0.220 46 A C 1.545 179.139 177.584 0.017 0.000 1.164 46 A CA 1.865 53.914 52.037 0.021 0.000 0.643 46 A CB -0.340 18.675 19.000 0.025 0.000 0.806 46 A HN 0.342 nan 8.150 nan 0.000 0.451 47 D N -0.366 120.045 120.400 0.017 0.000 2.340 47 D HA 0.094 4.734 4.640 0.000 0.000 0.217 47 D C -0.456 175.852 176.300 0.013 0.000 1.081 47 D CA 0.091 54.100 54.000 0.014 0.000 0.842 47 D CB 0.194 41.003 40.800 0.015 0.000 0.934 47 D HN 0.279 nan 8.370 nan 0.000 0.511 48 D N 0.235 120.642 120.400 0.012 0.000 2.443 48 D HA 0.048 4.688 4.640 0.000 0.000 0.221 48 D C 1.104 177.408 176.300 0.007 0.000 1.097 48 D CA -0.160 53.845 54.000 0.009 0.000 0.865 48 D CB 0.947 41.752 40.800 0.008 0.000 1.034 48 D HN -0.120 nan 8.370 nan 0.000 0.511 49 S N 1.358 117.062 115.700 0.007 0.000 2.515 49 S HA -0.159 4.311 4.470 0.000 0.000 0.231 49 S C 1.754 176.357 174.600 0.005 0.000 0.987 49 S CA 0.700 58.904 58.200 0.006 0.000 0.936 49 S CB -0.222 62.982 63.200 0.007 0.000 0.766 49 S HN 0.389 nan 8.310 nan 0.000 0.528 50 S N 0.365 116.067 115.700 0.003 0.000 2.561 50 S HA 0.186 4.656 4.470 0.000 0.000 0.225 50 S C 0.391 174.991 174.600 0.000 0.000 0.977 50 S CA -0.284 57.917 58.200 0.001 0.000 0.926 50 S CB -0.329 62.869 63.200 -0.003 0.000 0.769 50 S HN 0.286 nan 8.310 nan 0.000 0.533 51 V N 1.870 121.784 119.914 -0.000 0.000 2.448 51 V HA 0.492 4.612 4.120 0.000 0.000 0.295 51 V C 0.576 176.670 176.094 0.000 0.000 1.025 51 V CA -0.778 61.519 62.300 -0.004 0.000 0.859 51 V CB 1.635 33.451 31.823 -0.011 0.000 0.988 51 V HN 0.305 nan 8.190 nan 0.000 0.431 52 R N 2.641 123.142 120.500 0.003 0.000 2.316 52 R HA 0.410 4.750 4.340 0.000 0.000 0.201 52 R C -0.460 175.844 176.300 0.005 0.000 0.888 52 R CA 0.246 56.350 56.100 0.006 0.000 1.041 52 R CB 1.285 31.592 30.300 0.011 0.000 1.115 52 R HN 0.511 nan 8.270 nan 0.000 0.559 53 V N 1.634 121.547 119.914 -0.001 0.000 2.841 53 V HA 0.449 4.569 4.120 0.000 0.000 0.310 53 V C -0.777 175.295 176.094 -0.037 0.000 1.090 53 V CA -0.794 61.504 62.300 -0.003 0.000 0.930 53 V CB 2.761 34.591 31.823 0.012 0.000 1.014 53 V HN 0.039 nan 8.190 nan 0.000 0.425 54 I N 3.524 124.055 120.570 -0.066 0.000 2.436 54 I HA 0.566 4.736 4.170 0.000 0.000 0.289 54 I C -0.912 175.075 176.117 -0.216 0.000 1.010 54 I CA -0.869 60.316 61.300 -0.193 0.000 1.098 54 I CB 2.212 40.033 38.000 -0.298 0.000 1.266 54 I HN 0.269 nan 8.210 nan 0.000 0.434 55 V N 6.462 126.244 119.914 -0.220 0.000 2.409 55 V HA 0.414 4.534 4.120 0.000 0.000 0.291 55 V C -0.555 175.458 176.094 -0.134 0.000 1.020 55 V CA -0.560 61.693 62.300 -0.077 0.000 0.848 55 V CB 1.305 33.148 31.823 0.033 0.000 0.990 55 V HN 0.360 nan 8.190 nan 0.000 0.430 56 F N 3.347 123.421 119.950 0.207 0.000 2.408 56 F HA 0.693 5.221 4.527 0.000 0.000 0.344 56 F C 0.760 176.743 175.800 0.305 0.000 1.112 56 F CA -0.072 58.087 58.000 0.265 0.000 1.096 56 F CB 1.854 41.132 39.000 0.463 0.000 1.129 56 F HN 0.585 nan 8.300 nan 0.000 0.486 57 S N 0.871 116.786 115.700 0.359 0.000 2.685 57 S HA 0.745 5.215 4.470 0.000 0.000 0.282 57 S C -0.970 173.673 174.600 0.072 0.000 1.159 57 S CA -0.925 57.455 58.200 0.300 0.000 0.833 57 S CB 1.729 65.042 63.200 0.189 0.000 1.151 57 S HN 0.525 nan 8.310 nan 0.000 0.485 58 S N -0.573 115.162 115.700 0.058 0.000 2.501 58 S HA 0.686 5.156 4.470 0.000 0.000 0.301 58 S C 0.789 175.380 174.600 -0.014 0.000 1.096 58 S CA -0.228 57.921 58.200 -0.085 0.000 1.063 58 S CB 1.213 64.351 63.200 -0.104 0.000 1.042 58 S HN 1.318 nan 8.310 nan 0.000 0.494 59 A N 2.538 125.337 122.820 -0.033 0.000 2.169 59 A HA 0.172 4.492 4.320 0.000 0.000 0.212 59 A C 0.748 178.332 177.584 0.001 0.000 1.153 59 A CA 0.258 52.290 52.037 -0.007 0.000 0.756 59 A CB -0.241 18.754 19.000 -0.008 0.000 0.813 59 A HN 0.812 nan 8.150 nan 0.000 0.471 60 D N 0.368 120.768 120.400 -0.000 0.000 2.312 60 D HA 0.186 4.826 4.640 0.000 0.000 0.252 60 D C -1.612 174.694 176.300 0.009 0.000 1.150 60 D CA -1.592 52.425 54.000 0.028 0.000 0.870 60 D CB 1.466 42.312 40.800 0.077 0.000 1.153 60 D HN 0.055 nan 8.370 nan 0.000 0.457 61 P HA -0.063 nan 4.420 nan 0.000 0.226 61 P C 0.731 177.962 177.300 -0.116 0.000 1.153 61 P CA 0.872 63.947 63.100 -0.041 0.000 0.777 61 P CB 0.571 32.253 31.700 -0.031 0.000 0.794 62 E N -1.865 118.204 120.200 -0.218 0.000 2.391 62 E HA 0.117 4.467 4.350 0.000 0.000 0.206 62 E C -0.323 175.809 176.600 -0.781 0.000 0.851 62 E CA -0.026 56.046 56.400 -0.546 0.000 1.059 62 E CB 0.418 29.639 29.700 -0.798 0.000 1.065 62 E HN 0.020 nan 8.360 nan 0.000 0.512 63 F N 0.031 119.988 119.950 0.011 0.000 2.482 63 F HA 0.288 4.815 4.527 -0.000 0.000 0.331 63 F C 0.322 176.136 175.800 0.024 0.000 1.115 63 F CA -1.099 56.910 58.000 0.015 0.000 0.955 63 F CB 1.174 40.160 39.000 -0.024 0.000 1.136 63 F HN -0.053 nan 8.300 nan 0.000 0.452 64 F N 2.602 122.590 119.950 0.064 0.000 2.074 64 F HA 0.340 4.867 4.527 0.000 0.000 0.290 64 F C -0.094 175.667 175.800 -0.065 0.000 1.118 64 F CA 1.314 59.300 58.000 -0.024 0.000 1.199 64 F CB 0.225 39.187 39.000 -0.063 0.000 1.012 64 F HN 0.180 nan 8.300 nan 0.000 0.472 65 L N -0.308 120.959 121.223 0.072 0.000 2.528 65 L HA 0.384 4.724 4.340 0.000 0.000 0.267 65 L C 0.659 177.533 176.870 0.008 0.000 0.961 65 L CA -0.339 54.447 54.840 -0.091 0.000 0.866 65 L CB 1.794 43.742 42.059 -0.184 0.000 1.248 65 L HN 0.142 nan 8.230 nan 0.000 0.404 66 A N 2.602 125.338 122.820 -0.140 0.000 1.877 66 A HA 0.027 4.347 4.320 0.000 0.000 0.216 66 A C 0.416 177.914 177.584 -0.142 0.000 1.186 66 A CA 2.250 54.131 52.037 -0.261 0.000 0.620 66 A CB -0.457 18.140 19.000 -0.673 0.000 0.822 66 A HN 1.013 nan 8.150 nan 0.000 0.443 67 H N -6.915 112.150 119.070 -0.009 0.000 2.891 67 H HA 0.294 4.850 4.556 0.000 0.000 0.239 67 H C -1.048 174.290 175.328 0.016 0.000 1.381 67 H CA -0.706 55.353 56.048 0.018 0.000 1.163 67 H CB -0.469 29.301 29.762 0.014 0.000 1.776 67 H HN 0.138 nan 8.280 nan 0.000 0.408 68 V N 1.268 121.331 119.914 0.249 0.000 2.715 68 V HA 0.095 4.215 4.120 0.000 0.000 0.299 68 V C 0.595 176.844 176.094 0.259 0.000 1.054 68 V CA 0.490 62.904 62.300 0.191 0.000 1.077 68 V CB 0.781 32.670 31.823 0.111 0.000 0.972 68 V HN 0.862 nan 8.190 nan 0.000 0.484 69 D N 3.773 124.269 120.400 0.160 0.000 2.520 69 D HA -0.040 4.600 4.640 0.000 0.000 0.243 69 D C 0.905 177.302 176.300 0.161 0.000 1.160 69 D CA 0.561 54.644 54.000 0.137 0.000 0.877 69 D CB 0.690 41.548 40.800 0.096 0.000 1.150 69 D HN 0.494 nan 8.370 nan 0.000 0.494 70 M N 3.055 122.754 119.600 0.166 0.000 2.476 70 M HA -0.032 4.448 4.480 0.000 0.000 0.262 70 M C 1.499 177.858 176.300 0.098 0.000 1.079 70 M CA 0.815 56.186 55.300 0.118 0.000 1.104 70 M CB 0.190 32.846 32.600 0.093 0.000 1.409 70 M HN 0.282 nan 8.290 nan 0.000 0.467 71 R N -0.232 120.324 120.500 0.093 0.000 2.359 71 R HA 0.191 4.531 4.340 0.000 0.000 0.231 71 R C 1.694 178.045 176.300 0.085 0.000 0.913 71 R CA 0.075 56.222 56.100 0.078 0.000 1.075 71 R CB -0.140 30.197 30.300 0.062 0.000 1.087 71 R HN 0.395 nan 8.270 nan 0.000 0.515 72 I N 0.513 121.151 120.570 0.113 0.000 2.567 72 I HA -0.141 4.029 4.170 0.000 0.000 0.257 72 I C 1.741 177.927 176.117 0.115 0.000 1.184 72 I CA 1.182 62.561 61.300 0.133 0.000 1.451 72 I CB 0.073 38.202 38.000 0.214 0.000 1.089 72 I HN 0.201 nan 8.210 nan 0.000 0.441 73 G N -0.503 108.355 108.800 0.097 0.000 2.880 73 G HA2 -0.075 3.885 3.960 0.000 0.000 0.209 73 G HA3 -0.075 3.885 3.960 0.000 0.000 0.209 73 G C 1.282 176.207 174.900 0.041 0.000 1.157 73 G CA -0.047 45.089 45.100 0.061 0.000 0.779 73 G HN 0.427 nan 8.290 nan 0.000 0.539 74 E N 0.027 120.256 120.200 0.048 0.000 2.285 74 E HA 0.036 4.386 4.350 0.000 0.000 0.194 74 E C 0.488 177.107 176.600 0.031 0.000 0.997 74 E CA 0.543 56.965 56.400 0.037 0.000 0.845 74 E CB 0.152 29.877 29.700 0.041 0.000 0.782 74 E HN 0.233 nan 8.360 nan 0.000 0.491 75 K N 0.796 121.217 120.400 0.034 0.000 2.606 75 K HA 0.242 4.562 4.320 0.000 0.000 0.196 75 K C 0.320 176.934 176.600 0.024 0.000 1.048 75 K CA -0.244 56.059 56.287 0.027 0.000 1.017 75 K CB 0.843 33.360 32.500 0.028 0.000 1.413 75 K HN -0.042 nan 8.250 nan 0.000 0.568 76 M N 1.234 120.844 119.600 0.016 0.000 2.296 76 M HA -0.146 4.334 4.480 0.000 0.000 0.265 76 M C 1.461 177.763 176.300 0.003 0.000 1.064 76 M CA 1.580 56.886 55.300 0.009 0.000 1.109 76 M CB -0.652 31.948 32.600 0.001 0.000 1.396 76 M HN 0.504 nan 8.290 nan 0.000 0.430 77 D N 0.513 120.915 120.400 0.004 0.000 2.123 77 D HA -0.148 4.492 4.640 0.000 0.000 0.196 77 D C 1.750 178.050 176.300 0.000 0.000 0.992 77 D CA 1.775 55.776 54.000 0.001 0.000 0.833 77 D CB -0.649 40.153 40.800 0.004 0.000 0.954 77 D HN 0.282 nan 8.370 nan 0.000 0.455 78 A N 0.290 123.113 122.820 0.006 0.000 1.933 78 A HA -0.047 4.273 4.320 0.000 0.000 0.218 78 A C 2.282 179.861 177.584 -0.008 0.000 1.175 78 A CA 1.257 53.297 52.037 0.005 0.000 0.628 78 A CB -0.762 18.247 19.000 0.016 0.000 0.814 78 A HN 0.265 nan 8.150 nan 0.000 0.444 79 L N -0.619 120.599 121.223 -0.009 0.000 2.072 79 L HA -0.062 4.278 4.340 0.000 0.000 0.205 79 L C 3.051 179.891 176.870 -0.051 0.000 1.079 79 L CA 2.510 57.328 54.840 -0.037 0.000 0.752 79 L CB -1.071 40.980 42.059 -0.013 0.000 0.906 79 L HN 0.522 nan 8.230 nan 0.000 0.436 80 Q N -0.336 119.447 119.800 -0.028 0.000 2.135 80 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 80 Q C 2.133 178.115 176.000 -0.029 0.000 0.981 80 Q CA 2.433 58.220 55.803 -0.027 0.000 0.856 80 Q CB -1.565 27.164 28.738 -0.015 0.000 0.902 80 Q HN 0.699 nan 8.270 nan 0.000 0.425 81 E N 0.585 120.771 120.200 -0.024 0.000 2.072 81 E HA 0.016 4.366 4.350 0.000 0.000 0.191 81 E C 2.134 178.716 176.600 -0.030 0.000 0.985 81 E CA 1.174 57.562 56.400 -0.020 0.000 0.801 81 E CB -0.577 29.117 29.700 -0.010 0.000 0.750 81 E HN 0.719 nan 8.360 nan 0.000 0.452 82 L N -0.137 121.059 121.223 -0.044 0.000 2.046 82 L HA -0.052 4.288 4.340 0.000 0.000 0.208 82 L C 3.110 179.932 176.870 -0.079 0.000 1.077 82 L CA 1.177 55.979 54.840 -0.064 0.000 0.747 82 L CB -0.300 41.703 42.059 -0.093 0.000 0.896 82 L HN 0.435 nan 8.230 nan 0.000 0.432 83 A N -0.251 122.515 122.820 -0.090 0.000 2.070 83 A HA -0.095 4.225 4.320 0.000 0.000 0.220 83 A C 2.430 179.984 177.584 -0.051 0.000 1.159 83 A CA 1.510 53.495 52.037 -0.086 0.000 0.656 83 A CB -0.537 18.417 19.000 -0.076 0.000 0.800 83 A HN 0.413 nan 8.150 nan 0.000 0.453 84 A N -1.120 121.677 122.820 -0.038 0.000 2.016 84 A HA 0.087 4.407 4.320 0.000 0.000 0.217 84 A C 2.155 179.725 177.584 -0.024 0.000 1.162 84 A CA 1.574 53.596 52.037 -0.025 0.000 0.662 84 A CB -0.338 18.651 19.000 -0.019 0.000 0.812 84 A HN 0.379 nan 8.150 nan 0.000 0.450 85 S N -0.371 115.312 115.700 -0.028 0.000 2.575 85 S HA 0.447 4.917 4.470 0.000 0.000 0.215 85 S C 0.950 175.533 174.600 -0.029 0.000 0.966 85 S CA 0.206 58.391 58.200 -0.024 0.000 0.911 85 S CB -0.202 62.986 63.200 -0.019 0.000 0.780 85 S HN 0.707 nan 8.310 nan 0.000 0.514 86 A N 3.260 126.057 122.820 -0.039 0.000 2.445 86 A HA 0.461 4.781 4.320 0.000 0.000 0.242 86 A C -2.123 175.442 177.584 -0.032 0.000 1.075 86 A CA -1.000 51.012 52.037 -0.041 0.000 0.777 86 A CB -0.386 18.581 19.000 -0.055 0.000 1.013 86 A HN 0.150 nan 8.150 nan 0.000 0.493 87 P HA 0.336 nan 4.420 nan 0.000 0.271 87 P C -0.055 177.229 177.300 -0.027 0.000 1.233 87 P CA 0.022 63.101 63.100 -0.035 0.000 0.789 87 P CB 0.342 32.012 31.700 -0.050 0.000 0.951 88 A N 1.612 124.416 122.820 -0.027 0.000 2.565 88 A HA 0.071 4.391 4.320 0.000 0.000 0.237 88 A C 0.686 178.262 177.584 -0.013 0.000 1.053 88 A CA 0.440 52.467 52.037 -0.017 0.000 0.755 88 A CB -0.917 18.073 19.000 -0.017 0.000 0.980 88 A HN 0.756 nan 8.150 nan 0.000 0.506 89 D N -0.706 119.693 120.400 -0.003 0.000 3.041 89 D HA -0.143 4.497 4.640 0.000 0.000 0.220 89 D C -0.454 175.848 176.300 0.003 0.000 1.157 89 D CA 1.452 55.455 54.000 0.004 0.000 0.876 89 D CB -1.828 38.975 40.800 0.004 0.000 1.107 89 D HN 0.412 nan 8.370 nan 0.000 0.422 90 V N 1.273 121.185 119.914 -0.004 0.000 2.577 90 V HA 0.283 4.403 4.120 0.000 0.000 0.303 90 V C 0.459 176.540 176.094 -0.021 0.000 1.042 90 V CA -1.109 61.185 62.300 -0.011 0.000 0.872 90 V CB 2.151 33.969 31.823 -0.008 0.000 0.998 90 V HN 0.252 nan 8.190 nan 0.000 0.423 91 N N 3.750 122.431 118.700 -0.032 0.000 2.347 91 N HA 0.163 4.903 4.740 0.000 0.000 0.253 91 N C 0.945 176.392 175.510 -0.105 0.000 1.274 91 N CA -0.093 52.932 53.050 -0.042 0.000 0.941 91 N CB 1.043 39.521 38.487 -0.015 0.000 1.200 91 N HN 0.235 nan 8.380 nan 0.000 0.514 92 V N -0.136 119.664 119.914 -0.190 0.000 2.469 92 V HA -0.176 3.944 4.120 0.000 0.000 0.251 92 V C 1.241 177.071 176.094 -0.440 0.000 1.064 92 V CA 1.745 63.833 62.300 -0.353 0.000 1.066 92 V CB -0.946 30.581 31.823 -0.494 0.000 0.667 92 V HN 0.606 nan 8.190 nan 0.000 0.461 93 F N 0.100 119.995 119.950 -0.093 0.000 2.219 93 F HA -0.012 4.515 4.527 0.000 0.000 0.294 93 F C 2.541 178.280 175.800 -0.101 0.000 1.086 93 F CA 1.365 59.303 58.000 -0.103 0.000 1.330 93 F CB -0.879 38.006 39.000 -0.192 0.000 1.047 93 F HN 0.122 nan 8.300 nan 0.000 0.495 94 Q N 0.296 120.101 119.800 0.009 0.000 2.234 94 Q HA -0.166 4.174 4.340 0.000 0.000 0.206 94 Q C 2.397 178.414 176.000 0.027 0.000 0.980 94 Q CA 1.235 57.029 55.803 -0.014 0.000 0.869 94 Q CB -0.477 28.222 28.738 -0.065 0.000 0.912 94 Q HN 0.438 nan 8.270 nan 0.000 0.436 95 A N 0.322 123.139 122.820 -0.005 0.000 2.024 95 A HA -0.146 4.174 4.320 0.000 0.000 0.220 95 A C 2.261 179.854 177.584 0.016 0.000 1.164 95 A CA 1.246 53.282 52.037 -0.002 0.000 0.643 95 A CB -0.515 18.461 19.000 -0.039 0.000 0.806 95 A HN 0.212 nan 8.150 nan 0.000 0.451 96 V N -0.194 119.737 119.914 0.029 0.000 2.244 96 V HA -0.167 3.953 4.120 0.000 0.000 0.244 96 V C 2.868 178.938 176.094 -0.040 0.000 1.042 96 V CA 2.053 64.363 62.300 0.016 0.000 1.006 96 V CB -1.599 30.276 31.823 0.087 0.000 0.641 96 V HN 0.561 nan 8.190 nan 0.000 0.446 97 G N -0.451 108.370 108.800 0.035 0.000 2.442 97 G HA2 -0.214 3.746 3.960 0.000 0.000 0.219 97 G HA3 -0.214 3.746 3.960 0.000 0.000 0.219 97 G C 1.469 176.393 174.900 0.040 0.000 1.141 97 G CA 0.679 45.805 45.100 0.045 0.000 0.763 97 G HN 0.485 nan 8.290 nan 0.000 0.554 98 E N 0.010 120.286 120.200 0.126 0.000 2.150 98 E HA -0.063 4.287 4.350 0.000 0.000 0.193 98 E C 2.465 179.178 176.600 0.189 0.000 0.985 98 E CA 0.391 56.902 56.400 0.184 0.000 0.814 98 E CB -0.386 29.424 29.700 0.184 0.000 0.752 98 E HN 0.397 nan 8.360 nan 0.000 0.466 99 L N 1.001 122.267 121.223 0.071 0.000 2.017 99 L HA -0.126 4.214 4.340 0.000 0.000 0.208 99 L C 2.210 179.088 176.870 0.013 0.000 1.073 99 L CA 1.368 56.237 54.840 0.049 0.000 0.745 99 L CB -0.481 41.583 42.059 0.009 0.000 0.894 99 L HN 0.035 nan 8.230 nan 0.000 0.432 100 I N -0.844 119.670 120.570 -0.092 0.000 2.163 100 I HA -0.319 3.851 4.170 0.000 0.000 0.243 100 I C 2.619 178.652 176.117 -0.139 0.000 1.085 100 I CA 1.282 62.489 61.300 -0.155 0.000 1.347 100 I CB -0.405 37.358 38.000 -0.395 0.000 1.044 100 I HN 0.228 nan 8.210 nan 0.000 0.408 101 R N -0.124 120.255 120.500 -0.201 0.000 2.120 101 R HA -0.162 4.178 4.340 0.000 0.000 0.234 101 R C 1.512 177.577 176.300 -0.391 0.000 1.123 101 R CA 1.345 57.243 56.100 -0.338 0.000 0.975 101 R CB -0.395 29.627 30.300 -0.462 0.000 0.866 101 R HN 0.528 nan 8.270 nan 0.000 0.446 102 H N -0.983 118.060 119.070 -0.046 0.000 2.549 102 H HA 0.095 4.651 4.556 0.000 0.000 0.279 102 H C 0.049 175.369 175.328 -0.013 0.000 1.018 102 H CA -0.364 55.670 56.048 -0.024 0.000 1.175 102 H CB 0.295 30.048 29.762 -0.016 0.000 1.485 102 H HN -0.046 nan 8.280 nan 0.000 0.543 103 Q N 2.314 122.146 119.800 0.054 0.000 2.330 103 Q HA 0.021 4.361 4.340 0.000 0.000 0.279 103 Q C -1.493 174.529 176.000 0.037 0.000 1.024 103 Q CA -1.466 54.367 55.803 0.049 0.000 0.900 103 Q CB 0.995 29.763 28.738 0.050 0.000 1.221 103 Q HN 0.133 nan 8.270 nan 0.000 0.396 104 P HA -0.118 nan 4.420 nan 0.000 0.216 104 P C -0.460 176.852 177.300 0.020 0.000 1.153 104 P CA 0.888 64.004 63.100 0.027 0.000 0.844 104 P CB 0.270 31.985 31.700 0.024 0.000 0.787 105 Q N -0.141 119.670 119.800 0.019 0.000 2.474 105 Q HA 0.148 4.488 4.340 0.000 0.000 0.256 105 Q C -0.161 175.851 176.000 0.020 0.000 1.048 105 Q CA 0.053 55.864 55.803 0.015 0.000 0.922 105 Q CB -0.002 28.739 28.738 0.005 0.000 1.288 105 Q HN -0.122 nan 8.270 nan 0.000 0.484 106 V N 2.145 122.072 119.914 0.021 0.000 2.529 106 V HA 0.144 4.264 4.120 0.000 0.000 0.292 106 V C 0.228 176.350 176.094 0.047 0.000 1.028 106 V CA 0.017 62.336 62.300 0.032 0.000 1.074 106 V CB 0.256 32.101 31.823 0.038 0.000 0.958 106 V HN 0.903 nan 8.190 nan 0.000 0.481 107 T N 4.061 118.657 114.554 0.071 0.000 2.771 107 T HA 0.784 5.134 4.350 0.000 0.000 0.281 107 T C -0.694 174.105 174.700 0.165 0.000 0.982 107 T CA -0.551 61.637 62.100 0.147 0.000 0.978 107 T CB 1.115 70.117 68.868 0.222 0.000 0.930 107 T HN 0.352 nan 8.240 nan 0.000 0.447 108 I N 2.790 123.493 120.570 0.221 0.000 2.466 108 I HA 0.444 4.614 4.170 0.000 0.000 0.289 108 I C -0.677 175.642 176.117 0.336 0.000 1.026 108 I CA -1.364 60.075 61.300 0.230 0.000 1.078 108 I CB 2.374 40.521 38.000 0.244 0.000 1.249 108 I HN 0.401 nan 8.210 nan 0.000 0.429 109 V N 6.082 126.141 119.914 0.241 0.000 2.394 109 V HA 0.296 4.416 4.120 0.000 0.000 0.282 109 V C 0.044 176.231 176.094 0.155 0.000 1.031 109 V CA -0.693 61.750 62.300 0.237 0.000 0.881 109 V CB 1.750 33.588 31.823 0.025 0.000 0.982 109 V HN 0.616 nan 8.190 nan 0.000 0.451 110 K N 4.916 125.442 120.400 0.210 0.000 2.292 110 K HA 0.504 4.824 4.320 0.000 0.000 0.270 110 K C -1.199 175.441 176.600 0.068 0.000 1.062 110 K CA -0.624 55.764 56.287 0.168 0.000 0.916 110 K CB 0.883 33.504 32.500 0.202 0.000 1.166 110 K HN 0.519 nan 8.250 nan 0.000 0.458 111 L N 4.893 126.075 121.223 -0.068 0.000 2.277 111 L HA 0.429 4.769 4.340 0.000 0.000 0.284 111 L C 0.167 177.002 176.870 -0.058 0.000 1.028 111 L CA 0.404 55.134 54.840 -0.185 0.000 0.835 111 L CB 1.272 43.114 42.059 -0.361 0.000 1.215 111 L HN 0.790 nan 8.230 nan 0.000 0.425 112 A N 3.417 126.246 122.820 0.015 0.000 2.085 112 A HA 0.651 4.971 4.320 0.000 0.000 0.208 112 A C 0.955 178.525 177.584 -0.022 0.000 1.191 112 A CA 0.720 52.760 52.037 0.005 0.000 0.799 112 A CB -0.229 18.789 19.000 0.030 0.000 0.877 112 A HN 0.736 nan 8.150 nan 0.000 0.473 113 G N -0.415 108.383 108.800 -0.004 0.000 3.211 113 G HA2 0.506 4.466 3.960 0.000 0.000 0.167 113 G HA3 0.506 4.466 3.960 0.000 0.000 0.167 113 G C -0.805 174.077 174.900 -0.030 0.000 1.212 113 G CA -0.705 44.364 45.100 -0.053 0.000 0.928 113 G HN 0.196 nan 8.290 nan 0.000 0.607 114 K N 0.099 120.484 120.400 -0.024 0.000 2.172 114 K HA 0.625 4.945 4.320 0.000 0.000 0.276 114 K C -0.618 176.101 176.600 0.199 0.000 1.013 114 K CA -0.159 56.174 56.287 0.077 0.000 0.913 114 K CB 1.814 34.395 32.500 0.135 0.000 1.055 114 K HN 0.514 nan 8.250 nan 0.000 0.461 115 A N 3.902 126.793 122.820 0.117 0.000 2.353 115 A HA 0.550 4.870 4.320 0.000 0.000 0.299 115 A C -0.833 176.817 177.584 0.110 0.000 1.089 115 A CA -0.844 51.275 52.037 0.137 0.000 0.736 115 A CB 0.882 19.915 19.000 0.054 0.000 1.195 115 A HN 0.761 nan 8.150 nan 0.000 0.447 116 R N 1.238 121.837 120.500 0.165 0.000 2.854 116 R HA 0.737 5.077 4.340 0.000 0.000 0.271 116 R C 0.936 177.356 176.300 0.199 0.000 0.994 116 R CA -0.087 56.123 56.100 0.184 0.000 0.945 116 R CB 1.869 32.293 30.300 0.207 0.000 1.194 116 R HN 1.618 nan 8.270 nan 0.000 0.476 117 G N 0.906 109.817 108.800 0.185 0.000 2.660 117 G HA2 -0.428 3.532 3.960 0.000 0.000 0.321 117 G HA3 -0.428 3.532 3.960 0.000 0.000 0.321 117 G C 1.002 175.998 174.900 0.160 0.000 1.246 117 G CA 0.481 45.674 45.100 0.156 0.000 1.000 117 G HN 0.795 nan 8.290 nan 0.000 0.550 118 G N 0.420 109.307 108.800 0.144 0.000 2.462 118 G HA2 0.162 4.122 3.960 0.000 0.000 0.220 118 G HA3 0.162 4.122 3.960 0.000 0.000 0.220 118 G C 1.848 176.877 174.900 0.215 0.000 1.121 118 G CA 1.991 47.188 45.100 0.161 0.000 0.758 118 G HN 1.744 nan 8.290 nan 0.000 0.559 119 G N 0.911 109.822 108.800 0.186 0.000 2.408 119 G HA2 0.077 4.037 3.960 0.000 0.000 0.217 119 G HA3 0.077 4.037 3.960 0.000 0.000 0.217 119 G C 1.983 177.008 174.900 0.209 0.000 1.150 119 G CA 1.382 46.596 45.100 0.190 0.000 0.776 119 G HN 0.616 nan 8.290 nan 0.000 0.542 120 A N 0.793 123.716 122.820 0.171 0.000 1.968 120 A HA 0.082 4.402 4.320 0.000 0.000 0.217 120 A C 2.119 179.842 177.584 0.231 0.000 1.169 120 A CA 1.700 53.808 52.037 0.118 0.000 0.638 120 A CB -0.271 18.836 19.000 0.179 0.000 0.812 120 A HN 0.446 nan 8.150 nan 0.000 0.446 121 E N -1.126 119.244 120.200 0.284 0.000 2.077 121 E HA -0.189 4.161 4.350 0.000 0.000 0.193 121 E C 1.733 178.533 176.600 0.333 0.000 0.989 121 E CA 1.314 57.924 56.400 0.350 0.000 0.800 121 E CB -0.301 29.551 29.700 0.252 0.000 0.746 121 E HN 0.734 nan 8.360 nan 0.000 0.452 122 F N 1.134 121.153 119.950 0.114 0.000 2.095 122 F HA -0.263 4.264 4.527 -0.000 0.000 0.298 122 F C 2.196 177.956 175.800 -0.067 0.000 1.104 122 F CA 1.065 59.077 58.000 0.021 0.000 1.232 122 F CB -0.017 39.019 39.000 0.060 0.000 0.987 122 F HN -0.181 nan 8.300 nan 0.000 0.475 123 V N 0.460 120.526 119.914 0.253 0.000 2.287 123 V HA -0.351 3.769 4.120 0.000 0.000 0.248 123 V C 2.602 178.650 176.094 -0.076 0.000 1.053 123 V CA 1.944 64.223 62.300 -0.036 0.000 1.027 123 V CB -1.458 30.195 31.823 -0.283 0.000 0.646 123 V HN 0.491 nan 8.190 nan 0.000 0.447 124 A N -0.560 122.267 122.820 0.012 0.000 2.119 124 A HA 0.153 4.473 4.320 0.000 0.000 0.217 124 A C 2.268 179.745 177.584 -0.178 0.000 1.153 124 A CA 1.459 53.524 52.037 0.045 0.000 0.692 124 A CB -0.434 18.784 19.000 0.363 0.000 0.799 124 A HN 0.555 nan 8.150 nan 0.000 0.458 125 A N -0.239 122.405 122.820 -0.294 0.000 2.072 125 A HA 0.547 4.867 4.320 0.000 0.000 0.216 125 A C 1.506 178.869 177.584 -0.368 0.000 1.156 125 A CA 0.786 52.487 52.037 -0.559 0.000 0.701 125 A CB -0.714 17.985 19.000 -0.502 0.000 0.816 125 A HN 0.893 nan 8.150 nan 0.000 0.458 126 A N 0.209 122.876 122.820 -0.254 0.000 2.406 126 A HA 0.313 4.633 4.320 0.000 0.000 0.243 126 A C 0.723 178.230 177.584 -0.128 0.000 1.082 126 A CA 0.187 52.135 52.037 -0.148 0.000 0.786 126 A CB 0.157 19.130 19.000 -0.045 0.000 1.029 126 A HN 0.317 nan 8.150 nan 0.000 0.495 127 D N 0.043 120.400 120.400 -0.072 0.000 2.149 127 D HA -0.076 4.564 4.640 0.000 0.000 0.198 127 D C 0.776 177.023 176.300 -0.088 0.000 0.990 127 D CA 2.150 56.108 54.000 -0.070 0.000 0.839 127 D CB -0.163 40.622 40.800 -0.025 0.000 0.948 127 D HN 0.708 nan 8.370 nan 0.000 0.460 128 M N -1.795 117.746 119.600 -0.099 0.000 2.470 128 M HA 0.699 5.179 4.480 0.000 0.000 0.285 128 M C -1.865 174.234 176.300 -0.334 0.000 1.213 128 M CA -1.100 54.053 55.300 -0.245 0.000 0.901 128 M CB 3.097 35.556 32.600 -0.236 0.000 1.718 128 M HN -0.214 nan 8.290 nan 0.000 0.469 129 A N 2.353 124.840 122.820 -0.556 0.000 2.398 129 A HA 0.893 5.213 4.320 0.000 0.000 0.301 129 A C -2.007 175.167 177.584 -0.683 0.000 1.041 129 A CA -0.465 51.298 52.037 -0.456 0.000 0.711 129 A CB 1.117 19.934 19.000 -0.304 0.000 1.240 129 A HN 0.716 nan 8.150 nan 0.000 0.420 130 F N 1.215 121.135 119.950 -0.050 0.000 2.507 130 F HA 0.741 5.268 4.527 -0.000 0.000 0.325 130 F C 0.517 176.253 175.800 -0.106 0.000 1.116 130 F CA -0.419 57.537 58.000 -0.073 0.000 0.930 130 F CB 2.423 41.406 39.000 -0.029 0.000 1.146 130 F HN 0.772 nan 8.300 nan 0.000 0.447 131 A N 1.568 124.404 122.820 0.027 0.000 2.401 131 A HA 0.872 5.192 4.320 0.000 0.000 0.310 131 A C -0.915 176.645 177.584 -0.040 0.000 1.075 131 A CA -0.880 51.129 52.037 -0.047 0.000 0.746 131 A CB 1.100 20.032 19.000 -0.114 0.000 1.277 131 A HN 0.959 nan 8.150 nan 0.000 0.425 132 A N 1.044 123.838 122.820 -0.043 0.000 2.451 132 A HA 0.520 4.840 4.320 0.000 0.000 0.266 132 A C 1.367 178.923 177.584 -0.046 0.000 1.119 132 A CA 0.317 52.330 52.037 -0.041 0.000 0.786 132 A CB -0.233 18.748 19.000 -0.032 0.000 1.061 132 A HN 2.066 nan 8.150 nan 0.000 0.503 133 A N 2.718 125.512 122.820 -0.044 0.000 1.908 133 A HA -0.155 4.165 4.320 0.000 0.000 0.218 133 A C 1.721 179.283 177.584 -0.037 0.000 1.181 133 A CA 2.173 54.187 52.037 -0.039 0.000 0.627 133 A CB -0.361 18.618 19.000 -0.035 0.000 0.818 133 A HN 0.828 nan 8.150 nan 0.000 0.445 134 E N -1.166 119.012 120.200 -0.035 0.000 2.230 134 E HA -0.028 4.322 4.350 0.000 0.000 0.192 134 E C 1.954 178.530 176.600 -0.040 0.000 0.987 134 E CA 1.517 57.897 56.400 -0.034 0.000 0.841 134 E CB 0.010 29.692 29.700 -0.029 0.000 0.783 134 E HN 0.819 nan 8.360 nan 0.000 0.481 135 T N -2.979 111.548 114.554 -0.045 0.000 2.964 135 T HA 0.452 4.802 4.350 0.000 0.000 0.250 135 T C 0.910 175.571 174.700 -0.063 0.000 0.982 135 T CA -0.002 62.065 62.100 -0.055 0.000 0.959 135 T CB 0.174 69.009 68.868 -0.055 0.000 1.141 135 T HN 0.087 nan 8.240 nan 0.000 0.494 136 A N 0.706 123.489 122.820 -0.062 0.000 2.351 136 A HA 0.747 5.067 4.320 0.000 0.000 0.257 136 A C 0.572 178.113 177.584 -0.073 0.000 1.087 136 A CA 0.044 52.035 52.037 -0.076 0.000 0.798 136 A CB -0.005 18.938 19.000 -0.095 0.000 1.033 136 A HN 0.869 nan 8.150 nan 0.000 0.488 137 G N -0.483 108.270 108.800 -0.078 0.000 2.733 137 G HA2 0.562 4.522 3.960 0.000 0.000 0.297 137 G HA3 0.562 4.522 3.960 0.000 0.000 0.297 137 G C -1.597 173.244 174.900 -0.098 0.000 1.422 137 G CA -0.538 44.528 45.100 -0.057 0.000 0.942 137 G HN 0.691 nan 8.290 nan 0.000 0.510 138 L N 0.844 121.994 121.223 -0.122 0.000 2.409 138 L HA 0.816 5.156 4.340 0.000 0.000 0.272 138 L C 0.269 177.160 176.870 0.035 0.000 0.980 138 L CA -0.637 54.033 54.840 -0.283 0.000 0.826 138 L CB 2.571 44.041 42.059 -0.981 0.000 1.268 138 L HN 0.844 nan 8.230 nan 0.000 0.407 139 G N 1.636 110.535 108.800 0.165 0.000 2.706 139 G HA2 0.502 4.462 3.960 0.000 0.000 0.297 139 G HA3 0.502 4.462 3.960 0.000 0.000 0.297 139 G C -1.590 173.515 174.900 0.341 0.000 1.403 139 G CA -0.395 44.929 45.100 0.373 0.000 0.954 139 G HN 0.270 nan 8.290 nan 0.000 0.500 140 Q N 1.661 121.665 119.800 0.340 0.000 2.456 140 Q HA 0.219 4.559 4.340 0.000 0.000 0.234 140 Q C 0.669 176.756 176.000 0.146 0.000 1.061 140 Q CA -0.656 55.276 55.803 0.215 0.000 0.896 140 Q CB 1.815 30.642 28.738 0.148 0.000 1.233 140 Q HN 0.547 nan 8.270 nan 0.000 0.506 141 I N 2.087 122.727 120.570 0.116 0.000 3.111 141 I HA -0.160 4.010 4.170 0.000 0.000 0.272 141 I C 1.356 177.487 176.117 0.023 0.000 1.268 141 I CA 0.967 62.304 61.300 0.063 0.000 1.467 141 I CB 0.360 38.378 38.000 0.029 0.000 1.087 141 I HN 0.451 nan 8.210 nan 0.000 0.467 142 E N 0.921 121.140 120.200 0.032 0.000 2.086 142 E HA -0.277 4.073 4.350 0.000 0.000 0.200 142 E C 2.323 178.919 176.600 -0.007 0.000 1.012 142 E CA 1.828 58.237 56.400 0.016 0.000 0.812 142 E CB -0.581 29.147 29.700 0.047 0.000 0.743 142 E HN 0.583 nan 8.360 nan 0.000 0.453 143 A N 0.565 123.388 122.820 0.004 0.000 1.986 143 A HA -0.183 4.137 4.320 0.000 0.000 0.220 143 A C 2.100 179.669 177.584 -0.024 0.000 1.171 143 A CA 1.304 53.334 52.037 -0.011 0.000 0.640 143 A CB -0.662 18.341 19.000 0.005 0.000 0.811 143 A HN 0.225 nan 8.150 nan 0.000 0.451 144 L N -1.473 119.740 121.223 -0.016 0.000 2.478 144 L HA 0.026 4.366 4.340 0.000 0.000 0.223 144 L C 1.989 178.833 176.870 -0.044 0.000 1.140 144 L CA 0.499 55.325 54.840 -0.024 0.000 0.842 144 L CB -0.315 41.737 42.059 -0.012 0.000 0.953 144 L HN 0.417 nan 8.230 nan 0.000 0.452 145 M N -0.749 118.817 119.600 -0.057 0.000 2.431 145 M HA 0.230 4.710 4.480 0.000 0.000 0.237 145 M C 1.171 177.408 176.300 -0.105 0.000 1.130 145 M CA 0.361 55.617 55.300 -0.073 0.000 1.002 145 M CB 0.605 33.161 32.600 -0.074 0.000 1.524 145 M HN 0.306 nan 8.290 nan 0.000 0.482 146 G N 2.514 111.250 108.800 -0.105 0.000 2.143 146 G HA2 -0.242 3.718 3.960 0.000 0.000 0.248 146 G HA3 -0.242 3.718 3.960 0.000 0.000 0.248 146 G C 0.065 174.831 174.900 -0.223 0.000 0.991 146 G CA 0.662 45.677 45.100 -0.142 0.000 0.689 146 G HN 0.619 nan 8.290 nan 0.000 0.522 147 I N -2.585 117.867 120.570 -0.197 0.000 3.595 147 I HA 0.935 5.105 4.170 0.000 0.000 0.289 147 I C 0.327 176.415 176.117 -0.049 0.000 1.145 147 I CA -2.015 59.149 61.300 -0.227 0.000 1.071 147 I CB 1.664 39.449 38.000 -0.359 0.000 1.364 147 I HN 0.232 nan 8.210 nan 0.000 0.486 148 I N -2.932 117.683 120.570 0.076 0.000 3.206 148 I HA 0.724 4.894 4.170 0.000 0.000 0.313 148 I C -2.794 173.422 176.117 0.165 0.000 1.103 148 I CA -2.705 58.656 61.300 0.101 0.000 0.985 148 I CB 1.548 39.595 38.000 0.079 0.000 1.240 148 I HN 0.229 nan 8.210 nan 0.000 0.464 149 P HA 0.160 nan 4.420 nan 0.000 0.263 149 P C 0.299 177.505 177.300 -0.155 0.000 1.195 149 P CA 0.153 63.237 63.100 -0.027 0.000 0.762 149 P CB 0.664 32.334 31.700 -0.050 0.000 0.799 150 G N 2.229 110.760 108.800 -0.448 0.000 3.519 150 G HA2 0.262 4.222 3.960 0.000 0.000 0.269 150 G HA3 0.262 4.222 3.960 0.000 0.000 0.269 150 G C 0.854 175.327 174.900 -0.711 0.000 1.028 150 G CA -0.097 44.374 45.100 -1.048 0.000 0.809 150 G HN 0.600 nan 8.290 nan 0.000 0.521 151 G N -0.633 107.943 108.800 -0.372 0.000 3.690 151 G HA2 0.443 4.403 3.960 0.000 0.000 0.283 151 G HA3 0.443 4.403 3.960 0.000 0.000 0.283 151 G C 1.037 175.793 174.900 -0.239 0.000 1.057 151 G CA 0.150 45.138 45.100 -0.186 0.000 0.821 151 G HN 1.189 nan 8.290 nan 0.000 0.526 152 G N -0.794 107.762 108.800 -0.407 0.000 2.218 152 G HA2 -0.174 3.786 3.960 0.000 0.000 0.216 152 G HA3 -0.174 3.786 3.960 0.000 0.000 0.216 152 G C 1.438 175.745 174.900 -0.987 0.000 0.994 152 G CA 0.506 45.120 45.100 -0.811 0.000 0.637 152 G HN 0.998 nan 8.290 nan 0.000 0.505 153 G N 0.826 109.334 108.800 -0.487 0.000 2.469 153 G HA2 -0.052 3.908 3.960 0.000 0.000 0.219 153 G HA3 -0.052 3.908 3.960 0.000 0.000 0.219 153 G C 2.019 176.800 174.900 -0.199 0.000 1.150 153 G CA 2.959 47.928 45.100 -0.219 0.000 0.763 153 G HN 1.570 nan 8.290 nan 0.000 0.561 154 T N -1.520 112.911 114.554 -0.204 0.000 2.788 154 T HA -0.114 4.236 4.350 0.000 0.000 0.268 154 T C 2.215 176.826 174.700 -0.149 0.000 1.044 154 T CA 1.660 63.668 62.100 -0.154 0.000 1.139 154 T CB -0.179 68.623 68.868 -0.112 0.000 0.867 154 T HN 0.250 nan 8.240 nan 0.000 0.454 155 Q N 0.040 119.723 119.800 -0.196 0.000 2.137 155 Q HA 0.049 4.389 4.340 0.000 0.000 0.198 155 Q C 2.205 178.222 176.000 0.028 0.000 0.960 155 Q CA 1.081 56.819 55.803 -0.107 0.000 0.847 155 Q CB -0.587 28.083 28.738 -0.113 0.000 0.915 155 Q HN 0.637 nan 8.270 nan 0.000 0.448 156 Y N 1.025 121.296 120.300 -0.048 0.000 2.181 156 Y HA -0.116 4.434 4.550 -0.000 0.000 0.288 156 Y C 2.361 178.211 175.900 -0.082 0.000 1.146 156 Y CA 0.288 58.366 58.100 -0.037 0.000 1.164 156 Y CB -1.068 37.399 38.460 0.012 0.000 0.982 156 Y HN 0.003 nan 8.280 nan 0.000 0.515 157 L N -0.440 120.772 121.223 -0.018 0.000 2.017 157 L HA -0.211 4.129 4.340 0.000 0.000 0.208 157 L C 2.742 179.519 176.870 -0.155 0.000 1.073 157 L CA 1.494 56.200 54.840 -0.223 0.000 0.745 157 L CB -0.515 41.318 42.059 -0.377 0.000 0.894 157 L HN 0.063 nan 8.230 nan 0.000 0.432 158 R N 0.061 120.496 120.500 -0.108 0.000 2.096 158 R HA -0.196 4.144 4.340 0.000 0.000 0.240 158 R C 2.185 178.450 176.300 -0.059 0.000 1.139 158 R CA 1.844 57.893 56.100 -0.086 0.000 0.952 158 R CB -0.589 29.673 30.300 -0.062 0.000 0.854 158 R HN 0.437 nan 8.270 nan 0.000 0.436 159 G N -0.176 108.612 108.800 -0.022 0.000 2.408 159 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 159 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 159 G C 1.409 176.297 174.900 -0.020 0.000 1.150 159 G CA 0.428 45.523 45.100 -0.008 0.000 0.776 159 G HN 0.306 nan 8.290 nan 0.000 0.542 160 R N -0.449 120.039 120.500 -0.021 0.000 2.112 160 R HA 0.106 4.446 4.340 0.000 0.000 0.216 160 R C 2.382 178.659 176.300 -0.037 0.000 1.080 160 R CA 1.266 57.358 56.100 -0.013 0.000 0.996 160 R CB -0.003 30.316 30.300 0.032 0.000 0.902 160 R HN 0.448 nan 8.270 nan 0.000 0.449 161 V N -3.303 116.552 119.914 -0.098 0.000 3.604 161 V HA 0.452 4.572 4.120 0.000 0.000 0.277 161 V C 0.480 176.475 176.094 -0.165 0.000 1.399 161 V CA 0.364 62.582 62.300 -0.137 0.000 1.034 161 V CB 0.441 32.149 31.823 -0.192 0.000 0.824 161 V HN 0.363 nan 8.190 nan 0.000 0.439 162 G N 1.175 109.897 108.800 -0.131 0.000 2.712 162 G HA2 -0.220 3.740 3.960 0.000 0.000 0.686 162 G HA3 -0.220 3.740 3.960 0.000 0.000 0.686 162 G C 0.235 175.058 174.900 -0.129 0.000 1.321 162 G CA 0.229 45.259 45.100 -0.117 0.000 0.813 162 G HN 0.623 nan 8.290 nan 0.000 0.599 163 R N 0.797 121.238 120.500 -0.099 0.000 2.091 163 R HA -0.154 4.186 4.340 0.000 0.000 0.238 163 R C 2.454 178.694 176.300 -0.100 0.000 1.136 163 R CA 2.514 58.559 56.100 -0.091 0.000 0.959 163 R CB -0.449 29.811 30.300 -0.066 0.000 0.856 163 R HN 0.678 nan 8.270 nan 0.000 0.437 164 N N -0.177 118.462 118.700 -0.102 0.000 2.084 164 N HA -0.145 4.595 4.740 0.000 0.000 0.190 164 N C 1.805 177.247 175.510 -0.114 0.000 1.030 164 N CA 1.764 54.758 53.050 -0.094 0.000 0.849 164 N CB -0.093 38.339 38.487 -0.092 0.000 1.012 164 N HN 0.214 nan 8.380 nan 0.000 0.423 165 R N 0.286 120.675 120.500 -0.185 0.000 2.115 165 R HA 0.099 4.439 4.340 0.000 0.000 0.226 165 R C 2.190 178.373 176.300 -0.195 0.000 1.100 165 R CA 0.918 56.883 56.100 -0.226 0.000 0.980 165 R CB -0.191 29.810 30.300 -0.499 0.000 0.875 165 R HN 0.218 nan 8.270 nan 0.000 0.445 166 A N 1.225 123.919 122.820 -0.210 0.000 1.902 166 A HA -0.139 4.181 4.320 0.000 0.000 0.217 166 A C 2.110 179.599 177.584 -0.158 0.000 1.181 166 A CA 1.152 53.051 52.037 -0.229 0.000 0.623 166 A CB -0.493 18.393 19.000 -0.190 0.000 0.818 166 A HN 0.186 nan 8.150 nan 0.000 0.443 167 L N -0.842 120.320 121.223 -0.101 0.000 2.056 167 L HA -0.192 4.148 4.340 0.000 0.000 0.207 167 L C 2.692 179.548 176.870 -0.023 0.000 1.078 167 L CA 1.726 56.532 54.840 -0.057 0.000 0.749 167 L CB -0.429 41.605 42.059 -0.041 0.000 0.901 167 L HN 0.623 nan 8.230 nan 0.000 0.433 168 E N 0.137 120.334 120.200 -0.004 0.000 2.038 168 E HA -0.221 4.129 4.350 0.000 0.000 0.195 168 E C 2.216 178.886 176.600 0.117 0.000 1.000 168 E CA 1.843 58.292 56.400 0.081 0.000 0.803 168 E CB 0.070 29.858 29.700 0.147 0.000 0.750 168 E HN 0.244 nan 8.360 nan 0.000 0.448 169 V N 0.664 120.572 119.914 -0.009 0.000 2.287 169 V HA -0.252 3.869 4.120 0.000 0.000 0.248 169 V C 2.496 178.594 176.094 0.006 0.000 1.053 169 V CA 1.588 63.824 62.300 -0.107 0.000 1.027 169 V CB -0.321 31.122 31.823 -0.634 0.000 0.646 169 V HN 0.221 nan 8.190 nan 0.000 0.447 170 V N -0.554 119.329 119.914 -0.051 0.000 2.358 170 V HA -0.205 3.915 4.120 0.000 0.000 0.246 170 V C 2.151 178.262 176.094 0.028 0.000 1.047 170 V CA 1.939 64.231 62.300 -0.014 0.000 1.035 170 V CB -0.388 31.408 31.823 -0.045 0.000 0.658 170 V HN 0.431 nan 8.190 nan 0.000 0.452 171 L N 0.016 121.258 121.223 0.031 0.000 2.249 171 L HA -0.042 4.298 4.340 0.000 0.000 0.207 171 L C 2.730 179.633 176.870 0.054 0.000 1.090 171 L CA 1.496 56.355 54.840 0.032 0.000 0.802 171 L CB -0.719 41.350 42.059 0.018 0.000 0.947 171 L HN 0.542 nan 8.230 nan 0.000 0.453 172 T N -2.418 112.191 114.554 0.091 0.000 2.951 172 T HA -0.007 4.343 4.350 0.000 0.000 0.268 172 T C 1.401 176.165 174.700 0.107 0.000 1.073 172 T CA 0.603 62.762 62.100 0.098 0.000 1.134 172 T CB -0.173 68.771 68.868 0.126 0.000 0.884 172 T HN 0.335 nan 8.240 nan 0.000 0.479 173 A N 1.016 123.924 122.820 0.147 0.000 2.798 173 A HA -0.167 4.153 4.320 0.000 0.000 0.282 173 A C 0.077 177.763 177.584 0.169 0.000 1.464 173 A CA 1.036 53.163 52.037 0.150 0.000 0.844 173 A CB -2.351 16.699 19.000 0.085 0.000 1.006 173 A HN 0.669 nan 8.150 nan 0.000 0.577 174 D N -1.215 119.306 120.400 0.202 0.000 2.354 174 D HA 0.454 5.094 4.640 0.000 0.000 0.247 174 D C 0.279 176.695 176.300 0.193 0.000 1.138 174 D CA -0.265 53.789 54.000 0.090 0.000 0.958 174 D CB 0.790 41.524 40.800 -0.109 0.000 1.144 174 D HN 0.398 nan 8.370 nan 0.000 0.458 175 L N 2.050 123.322 121.223 0.081 0.000 2.283 175 L HA 0.253 4.593 4.340 0.000 0.000 0.287 175 L C -0.890 176.006 176.870 0.044 0.000 1.073 175 L CA -0.047 54.874 54.840 0.136 0.000 0.822 175 L CB -0.426 41.677 42.059 0.073 0.000 1.186 175 L HN 0.155 nan 8.230 nan 0.000 0.436 176 F N 3.351 123.335 119.950 0.057 0.000 2.427 176 F HA 0.230 4.757 4.527 -0.000 0.000 0.352 176 F C 0.737 176.508 175.800 -0.048 0.000 1.100 176 F CA -0.667 57.344 58.000 0.019 0.000 1.191 176 F CB 0.618 39.691 39.000 0.122 0.000 1.128 176 F HN 0.622 nan 8.300 nan 0.000 0.533 177 D N 2.087 122.510 120.400 0.038 0.000 2.377 177 D HA 0.251 4.891 4.640 0.000 0.000 0.245 177 D C 0.931 177.233 176.300 0.003 0.000 1.196 177 D CA -0.279 53.720 54.000 -0.001 0.000 0.962 177 D CB 0.677 41.458 40.800 -0.032 0.000 1.127 177 D HN 0.504 nan 8.370 nan 0.000 0.471 178 A N 0.403 123.204 122.820 -0.032 0.000 1.908 178 A HA -0.107 4.213 4.320 0.000 0.000 0.218 178 A C 2.259 179.831 177.584 -0.019 0.000 1.181 178 A CA 2.681 54.691 52.037 -0.046 0.000 0.627 178 A CB -1.688 17.277 19.000 -0.057 0.000 0.818 178 A HN 0.773 nan 8.150 nan 0.000 0.445 179 E N -0.829 119.365 120.200 -0.011 0.000 2.077 179 E HA -0.145 4.205 4.350 0.000 0.000 0.193 179 E C 2.008 178.619 176.600 0.019 0.000 0.989 179 E CA 1.955 58.357 56.400 0.003 0.000 0.800 179 E CB -1.599 28.101 29.700 0.000 0.000 0.746 179 E HN 0.661 nan 8.360 nan 0.000 0.452 180 T N 0.214 114.772 114.554 0.007 0.000 2.777 180 T HA 0.125 4.475 4.350 0.000 0.000 0.266 180 T C 2.424 177.099 174.700 -0.042 0.000 1.040 180 T CA 1.490 63.572 62.100 -0.032 0.000 1.141 180 T CB -0.400 68.440 68.868 -0.046 0.000 0.868 180 T HN 0.591 nan 8.240 nan 0.000 0.444 181 A N 1.644 124.498 122.820 0.055 0.000 1.908 181 A HA 0.108 4.428 4.320 0.000 0.000 0.218 181 A C 2.656 180.327 177.584 0.145 0.000 1.181 181 A CA 1.926 54.042 52.037 0.131 0.000 0.627 181 A CB -1.168 17.836 19.000 0.007 0.000 0.818 181 A HN 0.512 nan 8.150 nan 0.000 0.445 182 A N 0.273 123.136 122.820 0.072 0.000 1.902 182 A HA -0.089 4.231 4.320 0.000 0.000 0.217 182 A C 2.527 180.183 177.584 0.120 0.000 1.181 182 A CA 2.391 54.472 52.037 0.074 0.000 0.623 182 A CB -1.048 17.972 19.000 0.034 0.000 0.818 182 A HN 1.058 nan 8.150 nan 0.000 0.443 183 S N -1.510 114.272 115.700 0.137 0.000 2.399 183 S HA -0.186 4.284 4.470 0.000 0.000 0.231 183 S C 1.843 176.618 174.600 0.293 0.000 1.022 183 S CA 1.453 59.763 58.200 0.183 0.000 0.983 183 S CB -0.713 62.594 63.200 0.179 0.000 0.803 183 S HN 0.496 nan 8.310 nan 0.000 0.480 184 Y N 2.235 122.584 120.300 0.082 0.000 2.373 184 Y HA 0.270 4.820 4.550 0.000 0.000 0.293 184 Y C 2.331 178.254 175.900 0.038 0.000 1.129 184 Y CA -0.173 57.959 58.100 0.052 0.000 1.226 184 Y CB -0.915 37.570 38.460 0.043 0.000 1.000 184 Y HN 0.506 nan 8.280 nan 0.000 0.549 185 G N -2.262 106.670 108.800 0.220 0.000 2.144 185 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 185 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 185 G C 0.945 175.952 174.900 0.178 0.000 0.988 185 G CA 0.337 45.519 45.100 0.136 0.000 0.659 185 G HN 0.396 nan 8.290 nan 0.000 0.522 186 W N 1.523 122.829 121.300 0.009 0.000 2.402 186 W HA 0.315 4.975 4.660 0.000 0.000 0.286 186 W C 1.426 177.902 176.519 -0.071 0.000 1.221 186 W CA 1.507 58.831 57.345 -0.034 0.000 1.257 186 W CB -0.044 29.381 29.460 -0.059 0.000 1.120 186 W HN 0.632 nan 8.180 nan 0.000 0.551 187 I N -2.876 117.751 120.570 0.094 0.000 3.206 187 I HA 0.427 4.597 4.170 0.000 0.000 0.313 187 I C 0.835 176.902 176.117 -0.084 0.000 1.103 187 I CA -0.787 60.461 61.300 -0.086 0.000 0.985 187 I CB 1.307 39.196 38.000 -0.186 0.000 1.240 187 I HN -0.354 nan 8.210 nan 0.000 0.464 188 N N 0.630 119.206 118.700 -0.207 0.000 2.207 188 N HA 0.084 4.824 4.740 0.000 0.000 0.182 188 N C -0.018 175.465 175.510 -0.044 0.000 1.020 188 N CA 0.964 53.911 53.050 -0.172 0.000 0.858 188 N CB 0.012 38.265 38.487 -0.389 0.000 0.991 188 N HN 0.470 nan 8.380 nan 0.000 0.427 189 R N -0.891 119.590 120.500 -0.032 0.000 2.634 189 R HA 0.642 4.982 4.340 0.000 0.000 0.263 189 R C -2.017 174.303 176.300 0.033 0.000 1.060 189 R CA -0.453 55.688 56.100 0.069 0.000 0.898 189 R CB 1.328 31.750 30.300 0.202 0.000 1.253 189 R HN 0.072 nan 8.270 nan 0.000 0.461 190 A N 4.142 126.960 122.820 -0.005 0.000 2.292 190 A HA 0.780 5.100 4.320 0.000 0.000 0.319 190 A C -1.156 176.386 177.584 -0.070 0.000 1.206 190 A CA -0.470 51.547 52.037 -0.034 0.000 0.835 190 A CB 0.511 19.494 19.000 -0.028 0.000 1.164 190 A HN 0.527 nan 8.150 nan 0.000 0.505 191 L N 2.389 123.551 121.223 -0.101 0.000 2.350 191 L HA 0.489 4.829 4.340 0.000 0.000 0.260 191 L C -2.498 174.317 176.870 -0.092 0.000 1.015 191 L CA -2.396 52.353 54.840 -0.152 0.000 0.821 191 L CB 2.616 44.486 42.059 -0.316 0.000 1.370 191 L HN 0.394 nan 8.230 nan 0.000 0.416 192 P HA -0.002 nan 4.420 nan 0.000 0.265 192 P C 0.108 177.387 177.300 -0.036 0.000 1.193 192 P CA 0.103 63.178 63.100 -0.043 0.000 0.765 192 P CB 0.885 32.567 31.700 -0.029 0.000 0.823 193 A N 3.854 126.657 122.820 -0.028 0.000 1.917 193 A HA -0.236 4.084 4.320 0.000 0.000 0.219 193 A C 1.636 179.214 177.584 -0.010 0.000 1.182 193 A CA 1.927 53.953 52.037 -0.020 0.000 0.633 193 A CB -1.070 17.917 19.000 -0.020 0.000 0.819 193 A HN 0.474 nan 8.150 nan 0.000 0.448 194 D N -0.772 119.623 120.400 -0.008 0.000 2.347 194 D HA -0.013 4.627 4.640 0.000 0.000 0.215 194 D C 1.434 177.738 176.300 0.006 0.000 0.976 194 D CA 0.842 54.841 54.000 -0.001 0.000 0.884 194 D CB -0.060 40.739 40.800 -0.002 0.000 0.915 194 D HN 0.705 nan 8.370 nan 0.000 0.526 195 E N -0.437 119.766 120.200 0.005 0.000 2.473 195 E HA 0.036 4.386 4.350 0.000 0.000 0.204 195 E C 1.651 178.275 176.600 0.039 0.000 0.994 195 E CA -0.244 56.169 56.400 0.023 0.000 0.945 195 E CB 0.455 30.168 29.700 0.021 0.000 0.990 195 E HN 0.019 nan 8.360 nan 0.000 0.493 196 L N 1.684 122.915 121.223 0.014 0.000 2.046 196 L HA -0.169 4.171 4.340 0.000 0.000 0.208 196 L C 1.493 178.403 176.870 0.067 0.000 1.077 196 L CA 1.888 56.740 54.840 0.019 0.000 0.747 196 L CB -0.153 41.910 42.059 0.006 0.000 0.896 196 L HN -0.007 nan 8.230 nan 0.000 0.432 197 D N -0.357 120.075 120.400 0.053 0.000 2.097 197 D HA -0.190 4.450 4.640 0.000 0.000 0.195 197 D C 2.040 178.370 176.300 0.049 0.000 0.989 197 D CA 1.567 55.599 54.000 0.054 0.000 0.827 197 D CB -0.028 40.796 40.800 0.040 0.000 0.966 197 D HN 0.542 nan 8.370 nan 0.000 0.456 198 E N -0.323 119.903 120.200 0.044 0.000 2.106 198 E HA -0.174 4.176 4.350 0.000 0.000 0.192 198 E C 2.033 178.640 176.600 0.013 0.000 0.984 198 E CA 0.427 56.840 56.400 0.022 0.000 0.806 198 E CB -0.154 29.555 29.700 0.015 0.000 0.750 198 E HN 0.371 nan 8.360 nan 0.000 0.458 199 Y N 1.240 121.486 120.300 -0.090 0.000 2.145 199 Y HA -0.266 4.284 4.550 0.000 0.000 0.286 199 Y C 2.243 178.016 175.900 -0.212 0.000 1.145 199 Y CA 1.327 59.334 58.100 -0.156 0.000 1.148 199 Y CB -0.098 38.250 38.460 -0.188 0.000 0.981 199 Y HN -0.188 nan 8.280 nan 0.000 0.507 200 V N 0.321 120.283 119.914 0.081 0.000 2.343 200 V HA -0.295 3.825 4.120 0.000 0.000 0.247 200 V C 1.964 178.046 176.094 -0.019 0.000 1.051 200 V CA 2.208 64.521 62.300 0.021 0.000 1.036 200 V CB -0.782 31.115 31.823 0.123 0.000 0.654 200 V HN 0.444 nan 8.190 nan 0.000 0.451 201 D N 0.044 120.437 120.400 -0.011 0.000 2.123 201 D HA -0.239 4.401 4.640 0.000 0.000 0.196 201 D C 2.343 178.604 176.300 -0.066 0.000 0.992 201 D CA 1.623 55.611 54.000 -0.020 0.000 0.833 201 D CB -0.158 40.638 40.800 -0.007 0.000 0.954 201 D HN 0.290 nan 8.370 nan 0.000 0.455 202 R N -0.214 120.211 120.500 -0.126 0.000 2.073 202 R HA -0.120 4.220 4.340 0.000 0.000 0.234 202 R C 2.174 178.362 176.300 -0.186 0.000 1.134 202 R CA 1.437 57.434 56.100 -0.172 0.000 0.952 202 R CB -0.407 29.743 30.300 -0.250 0.000 0.850 202 R HN 0.128 nan 8.270 nan 0.000 0.433 203 V N 1.146 120.908 119.914 -0.252 0.000 2.295 203 V HA -0.253 3.867 4.120 0.000 0.000 0.246 203 V C 2.525 178.583 176.094 -0.061 0.000 1.049 203 V CA 2.006 64.194 62.300 -0.187 0.000 1.024 203 V CB -0.790 30.900 31.823 -0.221 0.000 0.648 203 V HN 0.592 nan 8.190 nan 0.000 0.447 204 A N -0.233 122.570 122.820 -0.028 0.000 1.877 204 A HA -0.205 4.115 4.320 0.000 0.000 0.216 204 A C 2.341 179.923 177.584 -0.003 0.000 1.186 204 A CA 1.588 53.631 52.037 0.010 0.000 0.620 204 A CB -0.456 18.560 19.000 0.027 0.000 0.822 204 A HN 0.403 nan 8.150 nan 0.000 0.443 205 R N -0.058 120.429 120.500 -0.022 0.000 2.092 205 R HA -0.049 4.291 4.340 0.000 0.000 0.231 205 R C 1.666 177.947 176.300 -0.032 0.000 1.119 205 R CA 1.346 57.433 56.100 -0.023 0.000 0.970 205 R CB -0.997 29.280 30.300 -0.039 0.000 0.864 205 R HN 0.551 nan 8.270 nan 0.000 0.440 206 N N 0.888 119.558 118.700 -0.049 0.000 2.166 206 N HA -0.059 4.681 4.740 0.000 0.000 0.186 206 N C 1.920 177.416 175.510 -0.025 0.000 1.019 206 N CA 0.948 53.971 53.050 -0.046 0.000 0.856 206 N CB -0.197 38.249 38.487 -0.069 0.000 0.993 206 N HN 0.218 nan 8.380 nan 0.000 0.426 207 I N 0.552 121.114 120.570 -0.013 0.000 2.252 207 I HA -0.174 3.996 4.170 0.000 0.000 0.245 207 I C 2.140 178.260 176.117 0.006 0.000 1.102 207 I CA 0.883 62.185 61.300 0.004 0.000 1.385 207 I CB -0.284 37.728 38.000 0.021 0.000 1.064 207 I HN 0.056 nan 8.210 nan 0.000 0.414 208 A N 0.706 123.530 122.820 0.007 0.000 2.019 208 A HA -0.061 4.259 4.320 0.000 0.000 0.219 208 A C 2.410 179.999 177.584 0.008 0.000 1.164 208 A CA 1.591 53.635 52.037 0.013 0.000 0.644 208 A CB -0.598 18.416 19.000 0.023 0.000 0.805 208 A HN 0.431 nan 8.150 nan 0.000 0.449 209 A N -0.624 122.195 122.820 -0.002 0.000 2.167 209 A HA 0.348 4.668 4.320 0.000 0.000 0.214 209 A C 0.975 178.556 177.584 -0.006 0.000 1.151 209 A CA -0.112 51.921 52.037 -0.008 0.000 0.735 209 A CB -0.457 18.530 19.000 -0.021 0.000 0.802 209 A HN 0.459 nan 8.150 nan 0.000 0.467 210 L N 0.590 121.811 121.223 -0.003 0.000 2.483 210 L HA 0.127 4.467 4.340 0.000 0.000 0.275 210 L C -2.004 174.866 176.870 0.001 0.000 1.220 210 L CA -1.572 53.267 54.840 -0.001 0.000 0.833 210 L CB -0.130 41.929 42.059 0.002 0.000 1.102 210 L HN 0.084 nan 8.230 nan 0.000 0.490 211 P HA -0.017 nan 4.420 nan 0.000 0.268 211 P C -0.928 176.374 177.300 0.004 0.000 1.208 211 P CA -0.247 62.855 63.100 0.002 0.000 0.777 211 P CB 0.307 32.007 31.700 0.001 0.000 0.875 212 D N 1.164 121.567 120.400 0.005 0.000 2.583 212 D HA 0.149 4.789 4.640 0.000 0.000 0.232 212 D C 1.620 177.923 176.300 0.006 0.000 1.128 212 D CA 2.146 56.150 54.000 0.006 0.000 0.859 212 D CB 0.045 40.848 40.800 0.006 0.000 1.169 212 D HN 0.672 nan 8.370 nan 0.000 0.481 213 G N 0.940 109.744 108.800 0.006 0.000 2.241 213 G HA2 -0.337 3.623 3.960 0.000 0.000 0.244 213 G HA3 -0.337 3.623 3.960 0.000 0.000 0.244 213 G C 1.249 176.153 174.900 0.007 0.000 0.998 213 G CA 0.245 45.349 45.100 0.007 0.000 0.621 213 G HN 0.451 nan 8.290 nan 0.000 0.519 214 V N 1.355 121.273 119.914 0.007 0.000 2.323 214 V HA -0.040 4.080 4.120 0.000 0.000 0.244 214 V C 2.778 178.877 176.094 0.008 0.000 1.041 214 V CA 2.183 64.487 62.300 0.007 0.000 1.025 214 V CB -0.540 31.287 31.823 0.006 0.000 0.656 214 V HN 0.530 nan 8.190 nan 0.000 0.451 215 I N 0.124 120.700 120.570 0.009 0.000 2.163 215 I HA -0.290 3.880 4.170 0.000 0.000 0.243 215 I C 2.550 178.674 176.117 0.010 0.000 1.085 215 I CA 1.728 63.035 61.300 0.011 0.000 1.347 215 I CB -0.395 37.613 38.000 0.012 0.000 1.044 215 I HN 0.338 nan 8.210 nan 0.000 0.408 216 E N 1.011 121.217 120.200 0.010 0.000 2.085 216 E HA -0.206 4.144 4.350 0.000 0.000 0.194 216 E C 2.286 178.892 176.600 0.009 0.000 0.994 216 E CA 1.565 57.972 56.400 0.010 0.000 0.801 216 E CB -0.365 29.341 29.700 0.010 0.000 0.743 216 E HN 0.512 nan 8.360 nan 0.000 0.453 217 A N 1.005 123.830 122.820 0.008 0.000 1.902 217 A HA -0.099 4.221 4.320 0.000 0.000 0.217 217 A C 2.370 179.959 177.584 0.007 0.000 1.181 217 A CA 1.854 53.896 52.037 0.008 0.000 0.623 217 A CB -0.879 18.125 19.000 0.007 0.000 0.818 217 A HN 0.292 nan 8.150 nan 0.000 0.443 218 A N -0.213 122.612 122.820 0.008 0.000 1.877 218 A HA -0.151 4.169 4.320 0.000 0.000 0.216 218 A C 2.122 179.709 177.584 0.005 0.000 1.186 218 A CA 1.714 53.755 52.037 0.007 0.000 0.620 218 A CB -0.404 18.602 19.000 0.009 0.000 0.822 218 A HN 0.489 nan 8.150 nan 0.000 0.443 219 K N -0.628 119.775 120.400 0.006 0.000 2.148 219 K HA -0.068 4.252 4.320 0.000 0.000 0.204 219 K C 2.210 178.813 176.600 0.006 0.000 1.050 219 K CA 1.002 57.291 56.287 0.003 0.000 0.942 219 K CB -0.159 32.343 32.500 0.005 0.000 0.724 219 K HN 0.414 nan 8.250 nan 0.000 0.446 220 R N 0.604 121.109 120.500 0.008 0.000 2.092 220 R HA -0.075 4.265 4.340 0.000 0.000 0.231 220 R C 2.571 178.876 176.300 0.008 0.000 1.119 220 R CA 1.649 57.754 56.100 0.010 0.000 0.970 220 R CB -0.255 30.051 30.300 0.010 0.000 0.864 220 R HN 0.215 nan 8.270 nan 0.000 0.440 221 S N 0.304 116.008 115.700 0.006 0.000 2.453 221 S HA -0.018 4.452 4.470 0.000 0.000 0.231 221 S C 1.135 175.737 174.600 0.003 0.000 1.005 221 S CA 0.611 58.814 58.200 0.005 0.000 0.949 221 S CB 0.114 63.317 63.200 0.005 0.000 0.774 221 S HN 0.174 nan 8.310 nan 0.000 0.510 222 L N 2.754 123.977 121.223 0.001 0.000 2.637 222 L HA 0.462 4.802 4.340 0.000 0.000 0.241 222 L C -2.590 174.274 176.870 -0.009 0.000 1.398 222 L CA -1.820 53.017 54.840 -0.005 0.000 0.895 222 L CB 1.311 43.366 42.059 -0.007 0.000 1.183 222 L HN 0.132 nan 8.230 nan 0.000 0.497 223 P HA 0.163 nan 4.420 nan 0.000 0.274 223 P C -0.057 177.233 177.300 -0.017 0.000 1.237 223 P CA -0.308 62.792 63.100 -0.000 0.000 0.793 223 P CB 1.074 32.783 31.700 0.015 0.000 0.977 224 A N 1.926 124.726 122.820 -0.033 0.000 2.531 224 A HA 0.020 4.340 4.320 0.000 0.000 0.236 224 A C 0.526 178.092 177.584 -0.030 0.000 1.062 224 A CA 0.028 52.011 52.037 -0.090 0.000 0.760 224 A CB -0.561 18.294 19.000 -0.242 0.000 0.995 224 A HN 0.552 nan 8.150 nan 0.000 0.501 225 D N 0.579 120.955 120.400 -0.041 0.000 2.449 225 D HA 0.023 4.663 4.640 0.000 0.000 0.236 225 D C -0.442 175.878 176.300 0.034 0.000 1.149 225 D CA 0.679 54.678 54.000 -0.002 0.000 0.878 225 D CB 0.691 41.489 40.800 -0.003 0.000 1.198 225 D HN 0.588 nan 8.370 nan 0.000 0.446 226 D N 2.482 122.905 120.400 0.038 0.000 2.374 226 D HA 0.068 4.708 4.640 0.000 0.000 0.240 226 D C 0.284 176.613 176.300 0.049 0.000 1.229 226 D CA -0.087 53.943 54.000 0.050 0.000 0.895 226 D CB 0.089 40.909 40.800 0.034 0.000 1.046 226 D HN 0.260 nan 8.370 nan 0.000 0.498 227 L N 3.697 124.961 121.223 0.069 0.000 2.959 227 L HA 0.195 4.535 4.340 0.000 0.000 0.259 227 L C 2.119 179.017 176.870 0.047 0.000 1.185 227 L CA -0.404 54.473 54.840 0.062 0.000 0.998 227 L CB 0.128 42.246 42.059 0.098 0.000 1.337 227 L HN 0.338 nan 8.230 nan 0.000 0.555 228 K N 1.017 121.444 120.400 0.044 0.000 2.009 228 K HA -0.204 4.116 4.320 0.000 0.000 0.210 228 K C 1.697 178.309 176.600 0.020 0.000 1.049 228 K CA 1.572 57.877 56.287 0.031 0.000 0.929 228 K CB 0.295 32.810 32.500 0.025 0.000 0.714 228 K HN 0.180 nan 8.250 nan 0.000 0.440 229 E N -0.270 119.940 120.200 0.017 0.000 2.106 229 E HA -0.100 4.250 4.350 0.000 0.000 0.192 229 E C 2.025 178.630 176.600 0.007 0.000 0.984 229 E CA 1.226 57.633 56.400 0.012 0.000 0.806 229 E CB -0.435 29.271 29.700 0.010 0.000 0.750 229 E HN 0.571 nan 8.360 nan 0.000 0.458 230 G N 1.022 109.825 108.800 0.004 0.000 2.402 230 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 230 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 230 G C 1.744 176.632 174.900 -0.020 0.000 1.162 230 G CA 0.440 45.535 45.100 -0.008 0.000 0.777 230 G HN 0.180 nan 8.290 nan 0.000 0.539 231 L N -0.169 121.044 121.223 -0.017 0.000 2.056 231 L HA 0.037 4.377 4.340 0.000 0.000 0.207 231 L C 2.883 179.744 176.870 -0.014 0.000 1.078 231 L CA 0.414 55.233 54.840 -0.036 0.000 0.749 231 L CB -0.359 41.688 42.059 -0.021 0.000 0.901 231 L HN 0.173 nan 8.230 nan 0.000 0.433 232 L N -0.464 120.763 121.223 0.006 0.000 2.017 232 L HA -0.160 4.180 4.340 0.000 0.000 0.208 232 L C 2.675 179.566 176.870 0.035 0.000 1.073 232 L CA 1.512 56.367 54.840 0.024 0.000 0.745 232 L CB -1.131 40.942 42.059 0.023 0.000 0.894 232 L HN 0.323 nan 8.230 nan 0.000 0.432 233 G N -0.733 108.080 108.800 0.023 0.000 2.418 233 G HA2 -0.305 3.655 3.960 0.000 0.000 0.217 233 G HA3 -0.305 3.655 3.960 0.000 0.000 0.217 233 G C 1.474 176.398 174.900 0.040 0.000 1.158 233 G CA 0.853 45.970 45.100 0.028 0.000 0.771 233 G HN 0.472 nan 8.290 nan 0.000 0.545 234 E N 0.709 120.921 120.200 0.020 0.000 2.047 234 E HA -0.204 4.146 4.350 0.000 0.000 0.191 234 E C 2.292 178.954 176.600 0.103 0.000 0.987 234 E CA 1.290 57.705 56.400 0.025 0.000 0.799 234 E CB -0.289 29.378 29.700 -0.056 0.000 0.752 234 E HN 0.434 nan 8.360 nan 0.000 0.449 235 N N 0.813 119.567 118.700 0.091 0.000 2.104 235 N HA -0.195 4.545 4.740 0.000 0.000 0.190 235 N C 1.474 177.173 175.510 0.317 0.000 1.024 235 N CA 2.105 55.283 53.050 0.213 0.000 0.853 235 N CB -0.141 38.430 38.487 0.139 0.000 1.008 235 N HN 0.163 nan 8.380 nan 0.000 0.424 236 D N -0.280 120.230 120.400 0.184 0.000 2.117 236 D HA -0.065 4.575 4.640 0.000 0.000 0.198 236 D C 1.836 178.226 176.300 0.150 0.000 0.982 236 D CA 1.352 55.441 54.000 0.148 0.000 0.828 236 D CB -0.610 40.243 40.800 0.089 0.000 0.967 236 D HN 0.457 nan 8.370 nan 0.000 0.464 237 A N 0.199 123.106 122.820 0.146 0.000 1.898 237 A HA -0.145 4.175 4.320 0.000 0.000 0.216 237 A C 2.152 179.839 177.584 0.172 0.000 1.181 237 A CA 1.382 53.490 52.037 0.119 0.000 0.620 237 A CB -1.167 17.886 19.000 0.088 0.000 0.819 237 A HN 0.423 nan 8.150 nan 0.000 0.442 238 W N 0.763 122.086 121.300 0.039 0.000 2.379 238 W HA -0.052 4.608 4.660 -0.000 0.000 0.307 238 W C 2.333 178.957 176.519 0.174 0.000 1.200 238 W CA 2.002 59.389 57.345 0.070 0.000 1.297 238 W CB -0.292 29.227 29.460 0.098 0.000 1.140 238 W HN 0.329 nan 8.180 nan 0.000 0.507 239 A N 1.077 124.023 122.820 0.210 0.000 1.917 239 A HA -0.134 4.186 4.320 0.000 0.000 0.219 239 A C 2.125 179.706 177.584 -0.004 0.000 1.182 239 A CA 2.757 54.783 52.037 -0.018 0.000 0.633 239 A CB -1.582 17.486 19.000 0.113 0.000 0.819 239 A HN 0.514 nan 8.150 nan 0.000 0.448 240 A N -0.353 122.476 122.820 0.014 0.000 1.972 240 A HA -0.080 4.240 4.320 0.000 0.000 0.219 240 A C 2.388 179.925 177.584 -0.078 0.000 1.169 240 A CA 2.369 54.398 52.037 -0.014 0.000 0.635 240 A CB -1.362 17.639 19.000 0.003 0.000 0.810 240 A HN 0.840 nan 8.150 nan 0.000 0.446 241 T N -3.216 111.238 114.554 -0.167 0.000 2.915 241 T HA -0.094 4.256 4.350 0.000 0.000 0.269 241 T C 1.392 175.830 174.700 -0.436 0.000 1.071 241 T CA 1.291 63.209 62.100 -0.303 0.000 1.132 241 T CB -0.661 67.980 68.868 -0.379 0.000 0.878 241 T HN 0.314 nan 8.240 nan 0.000 0.479 242 F N 1.873 121.671 119.950 -0.253 0.000 2.748 242 F HA 0.230 4.757 4.527 0.000 0.000 0.299 242 F C 2.400 178.115 175.800 -0.143 0.000 1.154 242 F CA 0.147 58.015 58.000 -0.220 0.000 1.446 242 F CB -0.196 38.621 39.000 -0.305 0.000 1.112 242 F HN 0.141 nan 8.300 nan 0.000 0.584 243 S N 0.307 116.013 115.700 0.010 0.000 2.603 243 S HA 0.188 4.658 4.470 0.000 0.000 0.220 243 S C 0.523 175.106 174.600 -0.028 0.000 0.967 243 S CA 0.251 58.449 58.200 -0.004 0.000 0.920 243 S CB -0.315 62.879 63.200 -0.011 0.000 0.773 243 S HN 0.107 nan 8.310 nan 0.000 0.529 244 L N 1.653 122.841 121.223 -0.057 0.000 2.342 244 L HA 0.392 4.732 4.340 0.000 0.000 0.271 244 L C -1.506 175.327 176.870 -0.061 0.000 1.008 244 L CA -2.179 52.622 54.840 -0.064 0.000 0.818 244 L CB 1.218 43.226 42.059 -0.085 0.000 1.296 244 L HN -0.164 nan 8.230 nan 0.000 0.427 245 P HA -0.094 nan 4.420 nan 0.000 0.222 245 P C 1.184 178.463 177.300 -0.035 0.000 1.153 245 P CA 0.890 63.969 63.100 -0.035 0.000 0.798 245 P CB 0.345 32.019 31.700 -0.044 0.000 0.796 246 A N 1.197 123.982 122.820 -0.057 0.000 1.917 246 A HA -0.142 4.178 4.320 0.000 0.000 0.219 246 A C 2.514 180.063 177.584 -0.059 0.000 1.182 246 A CA 2.386 54.392 52.037 -0.053 0.000 0.633 246 A CB -1.531 17.428 19.000 -0.067 0.000 0.819 246 A HN 0.244 nan 8.150 nan 0.000 0.448 247 A N -1.123 121.632 122.820 -0.108 0.000 1.892 247 A HA -0.258 4.062 4.320 0.000 0.000 0.218 247 A C 2.177 179.750 177.584 -0.019 0.000 1.188 247 A CA 2.336 54.294 52.037 -0.131 0.000 0.631 247 A CB -0.557 18.246 19.000 -0.329 0.000 0.822 247 A HN 0.538 nan 8.150 nan 0.000 0.447 248 Q N -0.312 119.505 119.800 0.028 0.000 2.172 248 Q HA -0.116 4.224 4.340 0.000 0.000 0.200 248 Q C 2.079 178.115 176.000 0.060 0.000 0.964 248 Q CA 1.944 57.786 55.803 0.066 0.000 0.855 248 Q CB -0.426 28.359 28.738 0.079 0.000 0.918 248 Q HN 0.774 nan 8.270 nan 0.000 0.444 249 Q N -0.533 119.298 119.800 0.051 0.000 2.084 249 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 249 Q C 2.024 178.048 176.000 0.040 0.000 0.978 249 Q CA 1.495 57.338 55.803 0.067 0.000 0.844 249 Q CB -0.065 28.716 28.738 0.072 0.000 0.898 249 Q HN 0.378 nan 8.270 nan 0.000 0.426 250 L N -0.141 121.088 121.223 0.011 0.000 2.131 250 L HA -0.115 4.225 4.340 0.000 0.000 0.206 250 L C 2.235 179.101 176.870 -0.007 0.000 1.087 250 L CA 0.644 55.478 54.840 -0.011 0.000 0.767 250 L CB -0.238 41.801 42.059 -0.033 0.000 0.917 250 L HN 0.217 nan 8.230 nan 0.000 0.441 251 I N -0.719 119.855 120.570 0.007 0.000 2.179 251 I HA -0.269 3.901 4.170 0.000 0.000 0.242 251 I C 2.626 178.761 176.117 0.030 0.000 1.088 251 I CA 1.161 62.471 61.300 0.017 0.000 1.357 251 I CB -0.229 37.798 38.000 0.045 0.000 1.051 251 I HN 0.133 nan 8.210 nan 0.000 0.409 252 S N 0.651 116.379 115.700 0.047 0.000 2.368 252 S HA -0.139 4.331 4.470 0.000 0.000 0.225 252 S C 2.121 176.747 174.600 0.045 0.000 1.030 252 S CA 1.431 59.665 58.200 0.056 0.000 0.999 252 S CB -0.756 62.492 63.200 0.079 0.000 0.844 252 S HN 0.654 nan 8.310 nan 0.000 0.459 253 G N 1.147 109.967 108.800 0.032 0.000 2.418 253 G HA2 -0.038 3.922 3.960 0.000 0.000 0.217 253 G HA3 -0.038 3.922 3.960 0.000 0.000 0.217 253 G C 1.441 176.340 174.900 -0.002 0.000 1.158 253 G CA 0.911 46.018 45.100 0.012 0.000 0.771 253 G HN 0.558 nan 8.290 nan 0.000 0.545 254 G N 0.975 109.771 108.800 -0.006 0.000 2.446 254 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 254 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 254 G C 1.817 176.721 174.900 0.007 0.000 1.168 254 G CA 0.801 45.895 45.100 -0.010 0.000 0.771 254 G HN 0.416 nan 8.290 nan 0.000 0.551 255 L N 0.173 121.407 121.223 0.020 0.000 2.046 255 L HA -0.061 4.279 4.340 0.000 0.000 0.208 255 L C 2.827 179.714 176.870 0.029 0.000 1.077 255 L CA 1.620 56.478 54.840 0.030 0.000 0.747 255 L CB -0.310 41.773 42.059 0.039 0.000 0.896 255 L HN 0.225 nan 8.230 nan 0.000 0.432 256 K N -0.088 120.332 120.400 0.032 0.000 2.152 256 K HA -0.200 4.120 4.320 0.000 0.000 0.206 256 K C 0.863 177.480 176.600 0.029 0.000 1.048 256 K CA 1.683 57.992 56.287 0.035 0.000 0.933 256 K CB 0.068 32.597 32.500 0.049 0.000 0.721 256 K HN 0.244 nan 8.250 nan 0.000 0.447 257 D N -1.233 119.179 120.400 0.020 0.000 2.328 257 D HA 0.125 4.765 4.640 0.000 0.000 0.221 257 D C 0.581 176.890 176.300 0.015 0.000 1.072 257 D CA 0.774 54.782 54.000 0.013 0.000 0.850 257 D CB 1.014 41.812 40.800 -0.004 0.000 0.922 257 D HN 0.484 nan 8.370 nan 0.000 0.516 258 G N -0.014 108.798 108.800 0.019 0.000 2.168 258 G HA2 -0.119 3.841 3.960 0.000 0.000 0.197 258 G HA3 -0.119 3.841 3.960 0.000 0.000 0.197 258 G C 0.567 175.479 174.900 0.021 0.000 0.997 258 G CA -0.123 44.989 45.100 0.020 0.000 0.658 258 G HN 0.529 nan 8.290 nan 0.000 0.513 259 A N 0.038 122.872 122.820 0.023 0.000 2.520 259 A HA 0.535 4.855 4.320 0.000 0.000 0.235 259 A C 1.447 179.054 177.584 0.038 0.000 1.065 259 A CA 1.947 54.007 52.037 0.038 0.000 0.764 259 A CB -0.075 18.945 19.000 0.033 0.000 1.002 259 A HN 1.411 nan 8.150 nan 0.000 0.502 260 Q N -1.544 118.274 119.800 0.030 0.000 2.466 260 Q HA -0.169 4.171 4.340 0.000 0.000 0.248 260 Q C 0.184 176.147 176.000 -0.062 0.000 0.791 260 Q CA 1.190 56.970 55.803 -0.038 0.000 1.225 260 Q CB -2.712 26.031 28.738 0.008 0.000 1.418 260 Q HN 1.245 nan 8.270 nan 0.000 0.662 261 T N -4.388 110.140 114.554 -0.043 0.000 2.912 261 T HA 0.536 4.886 4.350 0.000 0.000 0.288 261 T C -2.240 172.450 174.700 -0.016 0.000 1.030 261 T CA -2.009 60.078 62.100 -0.023 0.000 1.020 261 T CB 2.371 71.245 68.868 0.009 0.000 1.056 261 T HN -0.328 nan 8.240 nan 0.000 0.480 262 P HA -0.052 nan 4.420 nan 0.000 0.215 262 P C 1.665 179.070 177.300 0.174 0.000 1.153 262 P CA 1.642 64.844 63.100 0.170 0.000 0.853 262 P CB -0.208 31.598 31.700 0.178 0.000 0.788 263 A N -0.368 122.512 122.820 0.101 0.000 1.933 263 A HA -0.061 4.259 4.320 0.000 0.000 0.218 263 A C 2.474 180.107 177.584 0.082 0.000 1.175 263 A CA 2.020 54.108 52.037 0.086 0.000 0.628 263 A CB -1.822 17.212 19.000 0.055 0.000 0.814 263 A HN 0.286 nan 8.150 nan 0.000 0.444 264 G N -0.716 108.120 108.800 0.061 0.000 2.408 264 G HA2 -0.133 3.827 3.960 0.000 0.000 0.217 264 G HA3 -0.133 3.827 3.960 0.000 0.000 0.217 264 G C 1.358 176.297 174.900 0.064 0.000 1.150 264 G CA 0.816 45.945 45.100 0.048 0.000 0.776 264 G HN 0.486 nan 8.290 nan 0.000 0.542 265 E N 0.155 120.391 120.200 0.060 0.000 2.285 265 E HA -0.023 4.327 4.350 0.000 0.000 0.194 265 E C 2.359 179.123 176.600 0.274 0.000 0.997 265 E CA 0.105 56.546 56.400 0.068 0.000 0.845 265 E CB -0.037 29.469 29.700 -0.324 0.000 0.782 265 E HN 0.463 nan 8.360 nan 0.000 0.491 266 R N 1.231 121.910 120.500 0.299 0.000 2.083 266 R HA -0.153 4.187 4.340 0.000 0.000 0.237 266 R C 0.565 176.958 176.300 0.155 0.000 1.137 266 R CA 1.709 57.960 56.100 0.251 0.000 0.951 266 R CB 0.108 30.497 30.300 0.149 0.000 0.851 266 R HN -0.108 nan 8.270 nan 0.000 0.434 267 D N 0.097 120.563 120.400 0.111 0.000 2.795 267 D HA 0.025 4.665 4.640 0.000 0.000 0.335 267 D C 0.547 176.889 176.300 0.070 0.000 1.262 267 D CA -0.250 53.796 54.000 0.076 0.000 0.885 267 D CB 0.657 41.485 40.800 0.046 0.000 1.047 267 D HN 0.131 nan 8.370 nan 0.000 0.500 268 L N 1.362 122.639 121.223 0.091 0.000 2.127 268 L HA -0.095 4.245 4.340 0.000 0.000 0.211 268 L C 1.566 178.459 176.870 0.038 0.000 1.089 268 L CA 1.922 56.800 54.840 0.064 0.000 0.757 268 L CB -0.087 42.021 42.059 0.081 0.000 0.899 268 L HN 0.132 nan 8.230 nan 0.000 0.434 269 E N -0.449 119.779 120.200 0.046 0.000 2.031 269 E HA -0.111 4.239 4.350 0.000 0.000 0.193 269 E C 2.177 178.787 176.600 0.016 0.000 0.994 269 E CA 1.308 57.727 56.400 0.032 0.000 0.800 269 E CB -0.989 28.734 29.700 0.039 0.000 0.752 269 E HN 0.535 nan 8.360 nan 0.000 0.447 270 G N 0.929 109.740 108.800 0.017 0.000 2.440 270 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 270 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 270 G C 1.516 176.417 174.900 0.002 0.000 1.154 270 G CA 0.926 46.031 45.100 0.008 0.000 0.767 270 G HN 0.203 nan 8.290 nan 0.000 0.552 271 L N 0.341 121.568 121.223 0.007 0.000 2.012 271 L HA 0.002 4.342 4.340 0.000 0.000 0.210 271 L C 2.662 179.522 176.870 -0.016 0.000 1.073 271 L CA 1.755 56.595 54.840 -0.001 0.000 0.748 271 L CB -0.391 41.673 42.059 0.009 0.000 0.891 271 L HN 0.107 nan 8.230 nan 0.000 0.431 272 M N -0.895 118.696 119.600 -0.015 0.000 2.229 272 M HA -0.107 4.373 4.480 0.000 0.000 0.264 272 M C 2.356 178.639 176.300 -0.028 0.000 1.063 272 M CA 1.359 56.642 55.300 -0.027 0.000 1.114 272 M CB -1.128 31.453 32.600 -0.030 0.000 1.387 272 M HN 0.294 nan 8.290 nan 0.000 0.420 273 R N 0.048 120.536 120.500 -0.019 0.000 2.092 273 R HA -0.082 4.258 4.340 0.000 0.000 0.231 273 R C 2.457 178.739 176.300 -0.030 0.000 1.119 273 R CA 1.776 57.864 56.100 -0.021 0.000 0.970 273 R CB -0.451 29.842 30.300 -0.012 0.000 0.864 273 R HN 0.503 nan 8.270 nan 0.000 0.440 274 S N 0.410 116.090 115.700 -0.032 0.000 2.383 274 S HA -0.070 4.400 4.470 0.000 0.000 0.227 274 S C 2.167 176.721 174.600 -0.077 0.000 1.026 274 S CA 0.982 59.156 58.200 -0.044 0.000 0.981 274 S CB -0.474 62.705 63.200 -0.034 0.000 0.818 274 S HN 0.032 nan 8.310 nan 0.000 0.472 275 V N 2.788 122.654 119.914 -0.080 0.000 2.287 275 V HA -0.182 3.938 4.120 0.000 0.000 0.248 275 V C 3.197 179.223 176.094 -0.113 0.000 1.053 275 V CA 1.869 64.098 62.300 -0.117 0.000 1.027 275 V CB -1.580 30.193 31.823 -0.083 0.000 0.646 275 V HN 0.690 nan 8.190 nan 0.000 0.447 276 A N -0.392 122.387 122.820 -0.068 0.000 1.902 276 A HA -0.223 4.097 4.320 0.000 0.000 0.217 276 A C 2.388 179.945 177.584 -0.044 0.000 1.181 276 A CA 1.788 53.796 52.037 -0.047 0.000 0.623 276 A CB -0.523 18.458 19.000 -0.032 0.000 0.818 276 A HN 0.483 nan 8.150 nan 0.000 0.443 277 R N -0.458 120.014 120.500 -0.047 0.000 2.096 277 R HA -0.142 4.198 4.340 0.000 0.000 0.235 277 R C 2.099 178.368 176.300 -0.051 0.000 1.127 277 R CA 1.632 57.710 56.100 -0.037 0.000 0.968 277 R CB -0.291 29.990 30.300 -0.032 0.000 0.861 277 R HN 0.697 nan 8.270 nan 0.000 0.440 278 E N -0.679 119.456 120.200 -0.109 0.000 2.106 278 E HA -0.073 4.277 4.350 0.000 0.000 0.192 278 E C 0.956 177.477 176.600 -0.132 0.000 0.984 278 E CA 0.719 57.016 56.400 -0.172 0.000 0.806 278 E CB 0.005 29.463 29.700 -0.403 0.000 0.750 278 E HN 0.519 nan 8.360 nan 0.000 0.458 279 G N 2.115 110.840 108.800 -0.125 0.000 2.273 279 G HA2 -0.307 3.653 3.960 0.000 0.000 0.280 279 G HA3 -0.307 3.653 3.960 0.000 0.000 0.280 279 G C -0.468 174.441 174.900 0.015 0.000 1.047 279 G CA 0.510 45.610 45.100 -0.000 0.000 0.869 279 G HN 0.466 nan 8.290 nan 0.000 0.502 280 H N 0.011 119.032 119.070 -0.081 0.000 2.897 280 H HA 0.481 5.037 4.556 0.000 0.000 0.347 280 H C 0.954 176.207 175.328 -0.126 0.000 1.068 280 H CA 0.621 56.569 56.048 -0.166 0.000 1.426 280 H CB 0.473 30.175 29.762 -0.100 0.000 1.410 280 H HN 0.882 nan 8.280 nan 0.000 0.597 281 H N -1.584 117.515 119.070 0.048 0.000 2.902 281 H HA 0.276 4.832 4.556 -0.000 0.000 0.297 281 H C -1.100 174.059 175.328 -0.283 0.000 1.406 281 H CA -1.011 54.985 56.048 -0.087 0.000 1.134 281 H CB 0.526 30.241 29.762 -0.078 0.000 1.833 281 H HN 0.553 nan 8.280 nan 0.000 0.527 282 H N 0.610 119.643 119.070 -0.061 0.000 2.607 282 H HA 0.237 4.793 4.556 0.000 0.000 0.367 282 H C -0.310 174.668 175.328 -0.584 0.000 1.181 282 H CA 0.150 56.033 56.048 -0.275 0.000 1.402 282 H CB 0.641 30.226 29.762 -0.295 0.000 1.474 282 H HN 0.580 nan 8.280 nan 0.000 0.596 283 H N 2.005 120.931 119.070 -0.240 0.000 3.092 283 H HA 0.107 4.663 4.556 -0.000 0.000 0.308 283 H C -0.068 175.161 175.328 -0.164 0.000 1.047 283 H CA -0.398 55.574 56.048 -0.127 0.000 1.466 283 H CB 0.710 30.449 29.762 -0.039 0.000 1.597 283 H HN 0.648 nan 8.280 nan 0.000 0.512 284 H N 1.154 120.345 119.070 0.202 0.000 2.487 284 H HA 0.016 4.572 4.556 0.000 0.000 0.290 284 H C 1.139 176.544 175.328 0.128 0.000 1.081 284 H CA -0.154 55.978 56.048 0.140 0.000 1.116 284 H CB 0.217 30.025 29.762 0.077 0.000 1.560 284 H HN 0.652 nan 8.280 nan 0.000 0.548 285 H N 0.000 119.167 119.070 0.162 0.000 2.539 285 H HA 0.000 4.556 4.556 0.000 0.000 0.296 285 H CA 0.000 56.114 56.048 0.110 0.000 1.023 285 H CB 0.000 29.814 29.762 0.087 0.000 1.292 285 H HN 0.000 nan 8.280 nan 0.000 0.496