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 3ing_1_A DATA FIRST_RESID 2 DATA SEQUENCE KEIRIILXGT GNVGLNVLRI IDASNRRRXX FSIKVVGVSD SRSYASGRNL DATA SEQUENCE DISSIISNKE KTGRISDRAF SGPEDLXGEA ADLLVDCTPA SRDGVREYSL DATA SEQUENCE YRXAFESGXN VVTANKSGLA NKWHDIXDSA NQNSKYIRYE ATVAGGVPLF DATA SEQUENCE SVLDYSILPS KVKRFRGIVS STINYVIRNX ANGRSLRDVV DDAIKKGIAE DATA SEQUENCE SNPQDDLNGL DAARKSVILV NHIFGTEYTL NDVEYSGVDE RSYNANDRLV DATA SEQUENCE TEVYVDDRRP VAVSRIISLN KDDFLXSIGX DGLGYQIETD SNGTVNVSDI DATA SEQUENCE YDGPYETAGA VVNDILLLSK V 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.597 176.600 -0.006 0.000 0.988 2 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 2 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 3 E N -0.362 119.836 120.200 -0.004 0.000 2.354 3 E HA 0.636 4.986 4.350 0.000 0.000 0.283 3 E C -1.924 174.676 176.600 -0.001 0.000 0.938 3 E CA -0.576 55.822 56.400 -0.003 0.000 0.777 3 E CB 1.987 31.686 29.700 -0.000 0.000 1.222 3 E HN 0.390 nan 8.360 nan 0.000 0.423 4 I N 3.450 124.019 120.570 -0.002 0.000 2.465 4 I HA 0.474 4.645 4.170 0.000 0.000 0.291 4 I C -0.997 175.122 176.117 0.003 0.000 1.014 4 I CA -0.770 60.530 61.300 0.001 0.000 1.093 4 I CB 1.039 39.038 38.000 -0.002 0.000 1.267 4 I HN 0.488 nan 8.210 nan 0.000 0.431 5 R N 7.994 128.498 120.500 0.007 0.000 2.294 5 R HA 0.598 4.938 4.340 0.000 0.000 0.319 5 R C -0.611 175.695 176.300 0.010 0.000 0.984 5 R CA -0.470 55.636 56.100 0.009 0.000 0.861 5 R CB 1.466 31.773 30.300 0.012 0.000 1.104 5 R HN 0.603 nan 8.270 nan 0.000 0.451 6 I N -0.320 120.255 120.570 0.008 0.000 2.846 6 I HA 0.600 4.771 4.170 0.000 0.000 0.307 6 I C -0.898 175.224 176.117 0.009 0.000 1.053 6 I CA -1.205 60.099 61.300 0.007 0.000 1.050 6 I CB 2.018 40.020 38.000 0.002 0.000 1.239 6 I HN 0.486 nan 8.210 nan 0.000 0.439 7 I N 4.727 125.301 120.570 0.008 0.000 2.406 7 I HA 0.415 4.586 4.170 0.000 0.000 0.290 7 I C -0.644 175.473 176.117 0.000 0.000 0.999 7 I CA -0.640 60.665 61.300 0.008 0.000 1.124 7 I CB 1.945 39.952 38.000 0.012 0.000 1.289 7 I HN 0.509 nan 8.210 nan 0.000 0.441 11 T N -0.257 114.280 114.554 -0.028 0.000 3.584 11 T HA 0.616 4.967 4.350 0.000 0.000 0.259 11 T C 1.001 175.700 174.700 -0.002 0.000 1.009 11 T CA 0.347 62.438 62.100 -0.016 0.000 1.103 11 T CB 0.924 69.777 68.868 -0.026 0.000 1.099 11 T HN 0.998 nan 8.240 nan 0.000 0.539 12 G N 1.719 110.522 108.800 0.006 0.000 2.829 12 G HA2 0.286 4.246 3.960 0.000 0.000 0.173 12 G HA3 0.286 4.246 3.960 0.000 0.000 0.173 12 G C 0.941 175.856 174.900 0.024 0.000 1.476 12 G CA -0.565 44.544 45.100 0.015 0.000 1.072 12 G HN 0.272 nan 8.290 nan 0.000 0.577 13 N N -0.678 118.039 118.700 0.029 0.000 2.060 13 N HA -0.150 4.591 4.740 0.000 0.000 0.195 13 N C 2.188 177.727 175.510 0.047 0.000 1.028 13 N CA 1.387 54.461 53.050 0.040 0.000 0.861 13 N CB -0.531 37.979 38.487 0.037 0.000 1.029 13 N HN 0.151 nan 8.380 nan 0.000 0.428 14 V N -0.031 119.905 119.914 0.036 0.000 2.374 14 V HA 0.041 4.161 4.120 0.000 0.000 0.241 14 V C 2.389 178.497 176.094 0.023 0.000 1.034 14 V CA 1.772 64.091 62.300 0.032 0.000 1.037 14 V CB -1.117 30.722 31.823 0.026 0.000 0.682 14 V HN 0.331 nan 8.190 nan 0.000 0.463 15 G N 0.004 108.814 108.800 0.017 0.000 2.442 15 G HA2 -0.251 3.710 3.960 0.000 0.000 0.219 15 G HA3 -0.251 3.710 3.960 0.000 0.000 0.219 15 G C 1.574 176.481 174.900 0.012 0.000 1.141 15 G CA 1.132 46.237 45.100 0.008 0.000 0.763 15 G HN 0.384 nan 8.290 nan 0.000 0.554 16 L N 1.049 122.284 121.223 0.020 0.000 2.093 16 L HA 0.069 4.409 4.340 0.000 0.000 0.208 16 L C 2.238 179.134 176.870 0.044 0.000 1.085 16 L CA 1.385 56.241 54.840 0.026 0.000 0.755 16 L CB -0.524 41.551 42.059 0.027 0.000 0.904 16 L HN 0.093 nan 8.230 nan 0.000 0.435 17 N N -0.924 117.813 118.700 0.062 0.000 2.309 17 N HA -0.112 4.628 4.740 0.000 0.000 0.182 17 N C 1.876 177.404 175.510 0.031 0.000 1.018 17 N CA 1.314 54.421 53.050 0.095 0.000 0.876 17 N CB -0.109 38.462 38.487 0.139 0.000 0.972 17 N HN 0.234 nan 8.380 nan 0.000 0.434 18 V N 1.738 121.655 119.914 0.004 0.000 2.343 18 V HA -0.170 3.950 4.120 0.000 0.000 0.247 18 V C 2.410 178.502 176.094 -0.003 0.000 1.051 18 V CA 1.148 63.438 62.300 -0.017 0.000 1.036 18 V CB -0.404 31.410 31.823 -0.014 0.000 0.654 18 V HN 0.247 nan 8.190 nan 0.000 0.451 19 L N -0.719 120.509 121.223 0.009 0.000 2.046 19 L HA -0.183 4.157 4.340 0.000 0.000 0.208 19 L C 2.796 179.681 176.870 0.025 0.000 1.077 19 L CA 1.663 56.510 54.840 0.012 0.000 0.747 19 L CB -0.615 41.451 42.059 0.011 0.000 0.896 19 L HN 0.254 nan 8.230 nan 0.000 0.432 20 R N 0.108 120.635 120.500 0.046 0.000 2.083 20 R HA -0.150 4.190 4.340 0.000 0.000 0.237 20 R C 2.272 178.616 176.300 0.073 0.000 1.137 20 R CA 1.434 57.577 56.100 0.071 0.000 0.951 20 R CB -0.393 29.979 30.300 0.120 0.000 0.851 20 R HN 0.329 nan 8.270 nan 0.000 0.434 21 I N 0.570 121.175 120.570 0.057 0.000 2.226 21 I HA -0.276 3.894 4.170 0.000 0.000 0.245 21 I C 2.266 178.391 176.117 0.012 0.000 1.100 21 I CA 1.313 62.628 61.300 0.025 0.000 1.374 21 I CB -0.226 37.733 38.000 -0.068 0.000 1.057 21 I HN 0.142 nan 8.210 nan 0.000 0.413 22 I N 0.614 121.186 120.570 0.004 0.000 2.226 22 I HA -0.317 3.854 4.170 0.000 0.000 0.245 22 I C 2.219 178.341 176.117 0.009 0.000 1.100 22 I CA 1.575 62.876 61.300 0.001 0.000 1.374 22 I CB -0.407 37.592 38.000 -0.002 0.000 1.057 22 I HN 0.254 nan 8.210 nan 0.000 0.413 23 D N 0.870 121.279 120.400 0.015 0.000 2.117 23 D HA -0.141 4.499 4.640 0.000 0.000 0.198 23 D C 2.165 178.475 176.300 0.018 0.000 0.982 23 D CA 1.468 55.477 54.000 0.016 0.000 0.828 23 D CB 0.086 40.897 40.800 0.018 0.000 0.967 23 D HN 0.286 nan 8.370 nan 0.000 0.464 24 A N -0.302 122.535 122.820 0.028 0.000 1.930 24 A HA -0.119 4.201 4.320 0.000 0.000 0.217 24 A C 2.304 179.901 177.584 0.021 0.000 1.175 24 A CA 2.010 54.065 52.037 0.030 0.000 0.627 24 A CB -0.928 18.103 19.000 0.052 0.000 0.815 24 A HN 0.277 nan 8.150 nan 0.000 0.443 25 S N 0.269 115.979 115.700 0.017 0.000 2.356 25 S HA -0.191 4.279 4.470 0.000 0.000 0.223 25 S C 1.925 176.528 174.600 0.004 0.000 1.032 25 S CA 1.640 59.844 58.200 0.008 0.000 1.005 25 S CB -0.575 62.626 63.200 0.001 0.000 0.867 25 S HN 0.614 nan 8.310 nan 0.000 0.449 26 N N 1.347 120.050 118.700 0.004 0.000 2.205 26 N HA -0.030 4.710 4.740 0.000 0.000 0.186 26 N C 1.766 177.278 175.510 0.003 0.000 1.015 26 N CA 0.994 54.046 53.050 0.002 0.000 0.862 26 N CB -0.434 38.055 38.487 0.003 0.000 0.986 26 N HN 0.501 nan 8.380 nan 0.000 0.429 27 R N 0.357 120.861 120.500 0.006 0.000 2.189 27 R HA 0.103 4.443 4.340 0.000 0.000 0.218 27 R C 2.023 178.326 176.300 0.004 0.000 1.074 27 R CA 0.608 56.711 56.100 0.005 0.000 0.991 27 R CB 0.071 30.375 30.300 0.007 0.000 0.883 27 R HN 0.241 nan 8.270 nan 0.000 0.457 28 R N 0.690 121.193 120.500 0.005 0.000 2.075 28 R HA -0.016 4.325 4.340 0.000 0.000 0.226 28 R C 0.151 176.451 176.300 0.000 0.000 1.114 28 R CA 0.632 56.734 56.100 0.003 0.000 0.972 28 R CB -0.258 30.044 30.300 0.004 0.000 0.869 28 R HN 0.095 nan 8.270 nan 0.000 0.437 33 S N -0.273 115.423 115.700 -0.007 0.000 2.482 33 S HA 0.816 5.287 4.470 0.000 0.000 0.303 33 S C -1.025 173.572 174.600 -0.005 0.000 1.091 33 S CA -0.827 57.370 58.200 -0.005 0.000 1.057 33 S CB 0.965 64.163 63.200 -0.003 0.000 1.031 33 S HN 0.815 nan 8.310 nan 0.000 0.485 34 I N 2.625 123.193 120.570 -0.004 0.000 2.330 34 I HA 0.350 4.520 4.170 0.000 0.000 0.289 34 I C 0.063 176.180 176.117 -0.001 0.000 1.001 34 I CA -0.587 60.711 61.300 -0.004 0.000 1.193 34 I CB 1.726 39.723 38.000 -0.006 0.000 1.345 34 I HN 0.603 nan 8.210 nan 0.000 0.461 35 K N 6.354 126.755 120.400 0.001 0.000 2.265 35 K HA 0.517 4.837 4.320 0.000 0.000 0.267 35 K C -1.213 175.391 176.600 0.005 0.000 0.994 35 K CA -0.546 55.743 56.287 0.004 0.000 0.860 35 K CB 1.529 34.032 32.500 0.005 0.000 1.099 35 K HN 0.373 nan 8.250 nan 0.000 0.448 36 V N 6.141 126.059 119.914 0.006 0.000 2.385 36 V HA 0.062 4.182 4.120 0.000 0.000 0.269 36 V C 0.834 176.936 176.094 0.013 0.000 1.043 36 V CA -0.333 61.972 62.300 0.007 0.000 0.906 36 V CB 1.071 32.897 31.823 0.004 0.000 0.995 36 V HN 0.769 nan 8.190 nan 0.000 0.467 37 V N 2.127 122.052 119.914 0.018 0.000 3.578 37 V HA 0.706 4.826 4.120 0.000 0.000 0.290 37 V C 0.622 176.741 176.094 0.042 0.000 1.376 37 V CA 0.618 62.934 62.300 0.026 0.000 1.083 37 V CB 0.259 32.097 31.823 0.025 0.000 0.911 37 V HN 0.813 nan 8.190 nan 0.000 0.433 38 G N -0.762 108.062 108.800 0.040 0.000 2.755 38 G HA2 0.580 4.540 3.960 0.000 0.000 0.297 38 G HA3 0.580 4.540 3.960 0.000 0.000 0.297 38 G C -1.976 172.943 174.900 0.033 0.000 1.441 38 G CA -0.070 45.068 45.100 0.062 0.000 0.964 38 G HN 0.833 nan 8.290 nan 0.000 0.540 39 V N 1.097 121.033 119.914 0.036 0.000 2.891 39 V HA 0.878 4.998 4.120 0.000 0.000 0.304 39 V C -0.625 175.424 176.094 -0.076 0.000 1.171 39 V CA 0.068 62.354 62.300 -0.023 0.000 0.943 39 V CB 2.158 33.970 31.823 -0.018 0.000 1.037 39 V HN 1.710 nan 8.190 nan 0.000 0.427 40 S N 3.613 119.195 115.700 -0.197 0.000 2.632 40 S HA 0.925 5.396 4.470 0.000 0.000 0.289 40 S C -1.108 173.329 174.600 -0.272 0.000 1.115 40 S CA -0.456 57.509 58.200 -0.391 0.000 0.889 40 S CB 2.215 64.792 63.200 -1.038 0.000 1.116 40 S HN 1.056 nan 8.310 nan 0.000 0.486 41 D N -0.509 119.741 120.400 -0.249 0.000 2.758 41 D HA 0.472 5.112 4.640 0.000 0.000 0.262 41 D C 1.212 177.455 176.300 -0.096 0.000 1.113 41 D CA -0.132 53.791 54.000 -0.128 0.000 1.114 41 D CB 0.135 40.903 40.800 -0.053 0.000 1.363 41 D HN 0.511 nan 8.370 nan 0.000 0.617 42 S N -1.171 114.536 115.700 0.013 0.000 2.447 42 S HA -0.062 4.408 4.470 0.000 0.000 0.233 42 S C 1.448 176.154 174.600 0.177 0.000 1.006 42 S CA 0.559 58.820 58.200 0.103 0.000 0.957 42 S CB -0.330 62.916 63.200 0.076 0.000 0.773 42 S HN 0.476 nan 8.310 nan 0.000 0.507 43 R N 0.743 121.321 120.500 0.129 0.000 2.316 43 R HA 0.286 4.626 4.340 0.000 0.000 0.201 43 R C 0.347 176.770 176.300 0.205 0.000 0.888 43 R CA 0.690 56.884 56.100 0.157 0.000 1.041 43 R CB 0.640 30.995 30.300 0.091 0.000 1.115 43 R HN 0.558 nan 8.270 nan 0.000 0.559 44 S N -0.531 115.263 115.700 0.157 0.000 2.661 44 S HA 0.628 5.098 4.470 0.000 0.000 0.285 44 S C -1.116 173.572 174.600 0.146 0.000 1.138 44 S CA -0.877 57.423 58.200 0.167 0.000 0.855 44 S CB 1.739 64.969 63.200 0.050 0.000 1.136 44 S HN 0.224 nan 8.310 nan 0.000 0.484 45 Y N -1.694 118.601 120.300 -0.008 0.000 2.670 45 Y HA 0.886 5.437 4.550 0.001 0.000 0.334 45 Y C -1.227 174.665 175.900 -0.013 0.000 1.185 45 Y CA -1.209 56.848 58.100 -0.072 0.000 1.053 45 Y CB 0.835 39.273 38.460 -0.037 0.000 1.298 45 Y HN 1.116 nan 8.280 nan 0.000 0.459 46 A N 1.438 124.245 122.820 -0.021 0.000 2.414 46 A HA 0.833 5.154 4.320 0.000 0.000 0.306 46 A C -1.144 176.501 177.584 0.103 0.000 1.054 46 A CA -0.286 51.698 52.037 -0.088 0.000 0.724 46 A CB 1.677 20.643 19.000 -0.055 0.000 1.267 46 A HN 1.223 nan 8.150 nan 0.000 0.418 47 S N 0.280 116.026 115.700 0.077 0.000 2.536 47 S HA 0.866 5.336 4.470 0.000 0.000 0.271 47 S C -0.457 174.184 174.600 0.069 0.000 1.134 47 S CA 0.373 58.657 58.200 0.140 0.000 0.897 47 S CB 1.527 64.894 63.200 0.279 0.000 1.094 47 S HN 2.614 nan 8.310 nan 0.000 0.473 48 G N 2.869 111.702 108.800 0.055 0.000 2.339 48 G HA2 0.229 4.189 3.960 0.000 0.000 0.302 48 G HA3 0.229 4.189 3.960 0.000 0.000 0.302 48 G C -0.252 174.663 174.900 0.026 0.000 1.425 48 G CA -0.709 44.411 45.100 0.033 0.000 0.899 48 G HN 0.648 nan 8.290 nan 0.000 0.619 49 R N -0.186 120.326 120.500 0.019 0.000 2.057 49 R HA 0.062 4.402 4.340 0.000 0.000 0.229 49 R C 1.714 178.020 176.300 0.011 0.000 1.136 49 R CA 1.601 57.711 56.100 0.015 0.000 0.952 49 R CB -0.250 30.058 30.300 0.012 0.000 0.848 49 R HN 0.747 nan 8.270 nan 0.000 0.430 50 N N 1.528 120.233 118.700 0.008 0.000 3.194 50 N HA 0.291 5.031 4.740 0.000 0.000 0.271 50 N C -0.465 175.046 175.510 0.003 0.000 1.308 50 N CA -0.157 52.896 53.050 0.005 0.000 1.042 50 N CB 0.060 38.548 38.487 0.003 0.000 1.310 50 N HN 0.016 nan 8.380 nan 0.000 0.502 51 L N 0.146 121.371 121.223 0.004 0.000 2.349 51 L HA 0.300 4.640 4.340 0.000 0.000 0.275 51 L C -0.083 176.786 176.870 -0.001 0.000 1.115 51 L CA -0.715 54.126 54.840 0.001 0.000 0.820 51 L CB 1.402 43.464 42.059 0.004 0.000 1.135 51 L HN 0.473 nan 8.230 nan 0.000 0.445 52 D N 3.597 123.995 120.400 -0.004 0.000 2.456 52 D HA 0.185 4.825 4.640 0.000 0.000 0.219 52 D C 0.983 177.281 176.300 -0.003 0.000 1.126 52 D CA -0.152 53.846 54.000 -0.004 0.000 0.890 52 D CB 0.900 41.697 40.800 -0.005 0.000 1.025 52 D HN 0.359 nan 8.370 nan 0.000 0.511 53 I N 1.977 122.547 120.570 -0.001 0.000 2.179 53 I HA -0.286 3.884 4.170 0.000 0.000 0.242 53 I C 2.401 178.519 176.117 0.002 0.000 1.088 53 I CA 1.094 62.394 61.300 0.001 0.000 1.357 53 I CB -0.183 37.819 38.000 0.004 0.000 1.051 53 I HN 0.378 nan 8.210 nan 0.000 0.409 54 S N -0.721 114.981 115.700 0.003 0.000 2.399 54 S HA -0.185 4.286 4.470 0.000 0.000 0.231 54 S C 2.113 176.713 174.600 -0.000 0.000 1.022 54 S CA 1.459 59.660 58.200 0.003 0.000 0.983 54 S CB -0.532 62.670 63.200 0.004 0.000 0.803 54 S HN 0.373 nan 8.310 nan 0.000 0.480 55 S N 1.326 117.024 115.700 -0.003 0.000 2.383 55 S HA 0.097 4.567 4.470 0.000 0.000 0.227 55 S C 1.732 176.327 174.600 -0.008 0.000 1.026 55 S CA 1.030 59.227 58.200 -0.006 0.000 0.981 55 S CB -0.574 62.621 63.200 -0.008 0.000 0.818 55 S HN 0.601 nan 8.310 nan 0.000 0.472 56 I N 0.991 121.556 120.570 -0.008 0.000 2.252 56 I HA -0.153 4.017 4.170 0.000 0.000 0.245 56 I C 2.038 178.151 176.117 -0.007 0.000 1.102 56 I CA 1.049 62.342 61.300 -0.011 0.000 1.385 56 I CB -0.320 37.673 38.000 -0.012 0.000 1.064 56 I HN 0.308 nan 8.210 nan 0.000 0.414 57 I N -0.056 120.513 120.570 -0.001 0.000 2.163 57 I HA -0.349 3.822 4.170 0.000 0.000 0.243 57 I C 2.797 178.915 176.117 0.002 0.000 1.085 57 I CA 1.638 62.940 61.300 0.003 0.000 1.347 57 I CB -0.386 37.619 38.000 0.009 0.000 1.044 57 I HN 0.221 nan 8.210 nan 0.000 0.408 58 S N 0.723 116.423 115.700 -0.000 0.000 2.368 58 S HA -0.255 4.215 4.470 0.000 0.000 0.225 58 S C 1.998 176.597 174.600 -0.003 0.000 1.030 58 S CA 1.950 60.149 58.200 -0.001 0.000 0.999 58 S CB -0.520 62.678 63.200 -0.002 0.000 0.844 58 S HN 0.470 nan 8.310 nan 0.000 0.459 59 N N 0.375 119.072 118.700 -0.006 0.000 2.142 59 N HA -0.162 4.579 4.740 0.000 0.000 0.186 59 N C 1.860 177.367 175.510 -0.006 0.000 1.023 59 N CA 1.330 54.376 53.050 -0.008 0.000 0.852 59 N CB -0.212 38.267 38.487 -0.013 0.000 0.998 59 N HN 0.269 nan 8.380 nan 0.000 0.424 60 K N 1.619 122.015 120.400 -0.006 0.000 2.026 60 K HA -0.082 4.238 4.320 0.000 0.000 0.208 60 K C 1.776 178.376 176.600 0.001 0.000 1.048 60 K CA 1.435 57.720 56.287 -0.004 0.000 0.929 60 K CB -0.263 32.235 32.500 -0.004 0.000 0.713 60 K HN 0.234 nan 8.250 nan 0.000 0.439 61 E N 0.108 120.309 120.200 0.002 0.000 2.058 61 E HA -0.199 4.151 4.350 0.000 0.000 0.194 61 E C 1.966 178.567 176.600 0.003 0.000 0.997 61 E CA 1.601 58.004 56.400 0.004 0.000 0.801 61 E CB -0.030 29.672 29.700 0.004 0.000 0.746 61 E HN 0.280 nan 8.360 nan 0.000 0.450 62 K N -0.457 119.944 120.400 0.001 0.000 2.116 62 K HA -0.043 4.278 4.320 0.000 0.000 0.203 62 K C 2.182 178.783 176.600 0.001 0.000 1.052 62 K CA 1.596 57.883 56.287 0.001 0.000 0.952 62 K CB 0.168 32.667 32.500 -0.001 0.000 0.729 62 K HN 0.193 nan 8.250 nan 0.000 0.446 63 T N -4.159 110.396 114.554 0.001 0.000 2.985 63 T HA 0.220 4.570 4.350 0.000 0.000 0.254 63 T C 1.330 176.032 174.700 0.004 0.000 1.021 63 T CA 0.435 62.536 62.100 0.001 0.000 0.957 63 T CB 0.899 69.766 68.868 -0.001 0.000 1.047 63 T HN 0.278 nan 8.240 nan 0.000 0.511 64 G N 1.611 110.413 108.800 0.004 0.000 2.159 64 G HA2 -0.231 3.729 3.960 0.000 0.000 0.256 64 G HA3 -0.231 3.729 3.960 0.000 0.000 0.256 64 G C 0.047 174.950 174.900 0.005 0.000 0.977 64 G CA 0.094 45.198 45.100 0.006 0.000 0.652 64 G HN 0.743 nan 8.290 nan 0.000 0.531 65 R N -0.862 119.638 120.500 0.001 0.000 2.744 65 R HA 0.581 4.921 4.340 0.000 0.000 0.279 65 R C 1.130 177.423 176.300 -0.011 0.000 0.977 65 R CA -1.091 55.008 56.100 -0.001 0.000 0.906 65 R CB 0.989 31.291 30.300 0.003 0.000 1.197 65 R HN -0.029 nan 8.270 nan 0.000 0.463 66 I N 0.318 120.877 120.570 -0.018 0.000 2.286 66 I HA -0.116 4.055 4.170 0.000 0.000 0.245 66 I C 1.153 177.247 176.117 -0.037 0.000 1.104 66 I CA 1.595 62.878 61.300 -0.029 0.000 1.397 66 I CB -0.595 37.381 38.000 -0.041 0.000 1.072 66 I HN 0.706 nan 8.210 nan 0.000 0.417 67 S N -1.208 114.469 115.700 -0.039 0.000 2.703 67 S HA 0.288 4.759 4.470 0.000 0.000 0.273 67 S C -0.767 173.809 174.600 -0.040 0.000 1.178 67 S CA -0.787 57.380 58.200 -0.056 0.000 0.838 67 S CB 1.764 64.898 63.200 -0.109 0.000 1.178 67 S HN 0.146 nan 8.310 nan 0.000 0.494 68 D N 0.762 121.133 120.400 -0.048 0.000 2.738 68 D HA 0.241 4.881 4.640 0.000 0.000 0.246 68 D C -0.208 176.071 176.300 -0.036 0.000 1.270 68 D CA 0.040 54.024 54.000 -0.028 0.000 0.833 68 D CB 0.313 41.100 40.800 -0.022 0.000 1.040 68 D HN 0.369 nan 8.370 nan 0.000 0.487 69 R N 1.081 121.543 120.500 -0.063 0.000 2.412 69 R HA 0.455 4.795 4.340 0.000 0.000 0.304 69 R C -0.632 175.687 176.300 0.032 0.000 1.066 69 R CA -0.492 55.553 56.100 -0.091 0.000 0.923 69 R CB 0.968 31.097 30.300 -0.285 0.000 1.156 69 R HN -0.061 nan 8.270 nan 0.000 0.513 70 A N 4.353 127.247 122.820 0.123 0.000 2.567 70 A HA 0.031 4.351 4.320 0.000 0.000 0.240 70 A C -0.678 177.154 177.584 0.414 0.000 1.053 70 A CA 0.280 52.444 52.037 0.213 0.000 0.755 70 A CB -0.114 18.964 19.000 0.130 0.000 0.978 70 A HN 0.658 nan 8.150 nan 0.000 0.507 71 F N 3.030 123.116 119.950 0.227 0.000 2.404 71 F HA 0.447 4.974 4.527 0.001 0.000 0.354 71 F C 1.058 176.874 175.800 0.027 0.000 1.122 71 F CA -0.232 57.864 58.000 0.160 0.000 1.080 71 F CB 1.644 40.730 39.000 0.144 0.000 1.131 71 F HN 0.460 nan 8.300 nan 0.000 0.471 72 S N 2.801 118.163 115.700 -0.564 0.000 2.483 72 S HA 0.521 4.991 4.470 0.000 0.000 0.221 72 S C 0.546 174.709 174.600 -0.728 0.000 1.030 72 S CA 0.371 58.279 58.200 -0.486 0.000 0.925 72 S CB 0.238 63.267 63.200 -0.286 0.000 0.795 72 S HN 1.023 nan 8.310 nan 0.000 0.511 73 G N 0.709 108.728 108.800 -1.302 0.000 2.313 73 G HA2 0.322 4.282 3.960 0.000 0.000 0.296 73 G HA3 0.322 4.282 3.960 0.000 0.000 0.296 73 G C -2.937 171.522 174.900 -0.735 0.000 1.356 73 G CA -0.736 43.810 45.100 -0.923 0.000 0.833 73 G HN -0.208 nan 8.290 nan 0.000 0.552 74 P HA 0.011 nan 4.420 nan 0.000 0.217 74 P C 2.008 179.258 177.300 -0.083 0.000 1.148 74 P CA 2.660 65.757 63.100 -0.006 0.000 0.828 74 P CB 0.048 31.730 31.700 -0.029 0.000 0.783 75 E N 0.457 120.561 120.200 -0.160 0.000 2.130 75 E HA -0.278 4.072 4.350 0.000 0.000 0.196 75 E C 1.642 178.153 176.600 -0.149 0.000 0.998 75 E CA 1.819 58.137 56.400 -0.137 0.000 0.806 75 E CB -1.828 27.785 29.700 -0.145 0.000 0.738 75 E HN 0.327 nan 8.360 nan 0.000 0.459 76 D N -0.400 119.848 120.400 -0.254 0.000 2.265 76 D HA 0.006 4.646 4.640 0.000 0.000 0.208 76 D C 0.947 177.108 176.300 -0.231 0.000 0.977 76 D CA 0.557 54.349 54.000 -0.345 0.000 0.871 76 D CB -0.070 40.265 40.800 -0.776 0.000 0.925 76 D HN 0.468 nan 8.370 nan 0.000 0.485 80 E N 0.792 121.013 120.200 0.034 0.000 2.195 80 E HA 0.640 4.990 4.350 0.000 0.000 0.271 80 E C 0.031 176.645 176.600 0.023 0.000 0.923 80 E CA -0.476 55.943 56.400 0.030 0.000 0.790 80 E CB 2.121 31.843 29.700 0.038 0.000 1.155 80 E HN 0.322 nan 8.360 nan 0.000 0.402 81 A N 1.812 124.643 122.820 0.019 0.000 2.488 81 A HA 0.497 4.817 4.320 0.000 0.000 0.249 81 A C -0.126 177.469 177.584 0.018 0.000 1.083 81 A CA 0.373 52.420 52.037 0.017 0.000 0.768 81 A CB 0.060 19.069 19.000 0.015 0.000 1.017 81 A HN 0.573 nan 8.150 nan 0.000 0.496 82 A N 1.866 124.697 122.820 0.018 0.000 2.556 82 A HA 0.672 4.993 4.320 0.000 0.000 0.294 82 A C -0.020 177.577 177.584 0.022 0.000 1.091 82 A CA -0.529 51.519 52.037 0.019 0.000 0.704 82 A CB 0.975 19.985 19.000 0.018 0.000 1.300 82 A HN 0.656 nan 8.150 nan 0.000 0.406 83 D N -0.339 120.075 120.400 0.023 0.000 2.355 83 D HA 0.193 4.833 4.640 0.000 0.000 0.206 83 D C -0.101 176.222 176.300 0.039 0.000 1.010 83 D CA 0.883 54.902 54.000 0.031 0.000 0.875 83 D CB 0.812 41.627 40.800 0.025 0.000 0.966 83 D HN 0.353 nan 8.370 nan 0.000 0.512 84 L N 0.676 121.916 121.223 0.027 0.000 2.505 84 L HA 0.403 4.743 4.340 0.000 0.000 0.259 84 L C -2.023 174.852 176.870 0.009 0.000 0.952 84 L CA -0.736 54.118 54.840 0.024 0.000 0.840 84 L CB 2.824 44.895 42.059 0.020 0.000 1.358 84 L HN -0.205 nan 8.230 nan 0.000 0.409 85 L N 4.987 126.207 121.223 -0.005 0.000 2.313 85 L HA 0.717 5.057 4.340 0.000 0.000 0.283 85 L C -1.302 175.555 176.870 -0.022 0.000 1.013 85 L CA -0.566 54.266 54.840 -0.014 0.000 0.816 85 L CB 1.809 43.853 42.059 -0.025 0.000 1.236 85 L HN 0.428 nan 8.230 nan 0.000 0.419 86 V N 3.516 123.425 119.914 -0.008 0.000 2.384 86 V HA 0.308 4.429 4.120 0.000 0.000 0.287 86 V C -0.659 175.444 176.094 0.015 0.000 1.020 86 V CA -0.568 61.727 62.300 -0.007 0.000 0.850 86 V CB 1.479 33.299 31.823 -0.006 0.000 0.987 86 V HN 0.656 nan 8.190 nan 0.000 0.436 87 D N 3.591 124.011 120.400 0.032 0.000 2.443 87 D HA 0.302 4.942 4.640 0.000 0.000 0.221 87 D C 0.001 176.339 176.300 0.063 0.000 1.097 87 D CA -0.225 53.826 54.000 0.084 0.000 0.865 87 D CB 1.026 41.950 40.800 0.207 0.000 1.034 87 D HN 0.547 nan 8.370 nan 0.000 0.511 88 C N 3.630 122.955 119.300 0.042 0.000 2.548 88 C HA 0.254 4.714 4.460 0.000 0.000 0.297 88 C C 0.838 175.848 174.990 0.034 0.000 1.422 88 C CA -0.404 58.635 59.018 0.035 0.000 1.785 88 C CB -1.522 26.230 27.740 0.019 0.000 2.593 88 C HN 0.667 nan 8.230 nan 0.000 0.545 89 T N -0.627 113.954 114.554 0.044 0.000 2.874 89 T HA 0.493 4.844 4.350 0.000 0.000 0.281 89 T C -2.701 172.024 174.700 0.041 0.000 0.994 89 T CA -1.302 60.821 62.100 0.038 0.000 1.015 89 T CB 0.844 69.737 68.868 0.041 0.000 1.028 89 T HN 0.019 nan 8.240 nan 0.000 0.523 90 P HA 0.395 nan 4.420 nan 0.000 0.274 90 P C -0.614 176.706 177.300 0.033 0.000 1.246 90 P CA -0.611 62.509 63.100 0.033 0.000 0.795 90 P CB 0.068 31.785 31.700 0.029 0.000 1.006 91 A N 1.714 124.553 122.820 0.032 0.000 2.524 91 A HA 0.366 4.687 4.320 0.000 0.000 0.250 91 A C 0.825 178.421 177.584 0.021 0.000 1.078 91 A CA 0.131 52.185 52.037 0.028 0.000 0.761 91 A CB -0.817 18.198 19.000 0.026 0.000 1.012 91 A HN 0.594 nan 8.150 nan 0.000 0.500 92 S N 2.991 118.699 115.700 0.015 0.000 2.645 92 S HA 0.353 4.823 4.470 0.000 0.000 0.266 92 S C 1.040 175.647 174.600 0.012 0.000 1.258 92 S CA -0.692 57.514 58.200 0.010 0.000 0.990 92 S CB 0.726 63.927 63.200 0.000 0.000 0.967 92 S HN 0.640 nan 8.310 nan 0.000 0.556 93 R N 1.126 121.633 120.500 0.013 0.000 2.148 93 R HA 0.019 4.359 4.340 0.000 0.000 0.223 93 R C 0.673 176.982 176.300 0.014 0.000 1.088 93 R CA 1.507 57.616 56.100 0.015 0.000 0.985 93 R CB -0.928 29.382 30.300 0.017 0.000 0.880 93 R HN 0.938 nan 8.270 nan 0.000 0.451 94 D N -2.823 117.584 120.400 0.012 0.000 2.520 94 D HA 0.112 4.752 4.640 0.000 0.000 0.223 94 D C 1.064 177.372 176.300 0.013 0.000 1.186 94 D CA 0.590 54.597 54.000 0.012 0.000 0.821 94 D CB 0.173 40.979 40.800 0.010 0.000 1.072 94 D HN 0.158 nan 8.370 nan 0.000 0.518 95 G N 0.404 109.211 108.800 0.011 0.000 2.184 95 G HA2 -0.356 3.604 3.960 0.000 0.000 0.264 95 G HA3 -0.356 3.604 3.960 0.000 0.000 0.264 95 G C 1.152 176.059 174.900 0.011 0.000 0.975 95 G CA 0.569 45.675 45.100 0.011 0.000 0.642 95 G HN 0.344 nan 8.290 nan 0.000 0.536 96 V N 0.799 120.724 119.914 0.019 0.000 2.379 96 V HA -0.076 4.045 4.120 0.000 0.000 0.245 96 V C 2.761 178.869 176.094 0.023 0.000 1.044 96 V CA 2.634 64.971 62.300 0.060 0.000 1.036 96 V CB -0.428 31.422 31.823 0.045 0.000 0.664 96 V HN 0.554 nan 8.190 nan 0.000 0.453 97 R N 0.247 120.725 120.500 -0.036 0.000 2.091 97 R HA -0.229 4.111 4.340 0.000 0.000 0.238 97 R C 2.252 178.433 176.300 -0.199 0.000 1.136 97 R CA 2.077 58.125 56.100 -0.087 0.000 0.959 97 R CB -0.084 30.180 30.300 -0.061 0.000 0.856 97 R HN 0.552 nan 8.270 nan 0.000 0.437 98 E N -0.524 119.523 120.200 -0.254 0.000 2.047 98 E HA -0.208 4.142 4.350 0.000 0.000 0.191 98 E C 1.606 177.660 176.600 -0.910 0.000 0.987 98 E CA 1.460 57.498 56.400 -0.604 0.000 0.799 98 E CB -0.498 28.948 29.700 -0.424 0.000 0.752 98 E HN 0.419 nan 8.360 nan 0.000 0.449 99 Y N 1.476 121.475 120.300 -0.502 0.000 2.114 99 Y HA -0.285 4.264 4.550 -0.001 0.000 0.282 99 Y C 2.159 177.895 175.900 -0.273 0.000 1.165 99 Y CA 1.879 59.788 58.100 -0.318 0.000 1.148 99 Y CB -0.534 37.853 38.460 -0.121 0.000 0.972 99 Y HN -0.069 nan 8.280 nan 0.000 0.504 100 S N 0.537 115.934 115.700 -0.505 0.000 2.368 100 S HA -0.188 4.283 4.470 0.000 0.000 0.225 100 S C 1.904 176.247 174.600 -0.429 0.000 1.030 100 S CA 1.384 59.278 58.200 -0.510 0.000 0.999 100 S CB -0.807 62.248 63.200 -0.242 0.000 0.844 100 S HN 0.496 nan 8.310 nan 0.000 0.459 101 L N 0.951 121.934 121.223 -0.399 0.000 2.017 101 L HA -0.104 4.237 4.340 0.000 0.000 0.208 101 L C 2.010 178.724 176.870 -0.259 0.000 1.073 101 L CA 1.856 56.521 54.840 -0.292 0.000 0.745 101 L CB -0.852 41.056 42.059 -0.252 0.000 0.894 101 L HN 0.248 nan 8.230 nan 0.000 0.432 102 Y N -0.106 119.950 120.300 -0.406 0.000 2.242 102 Y HA -0.055 4.495 4.550 0.000 0.000 0.291 102 Y C 2.030 177.369 175.900 -0.936 0.000 1.137 102 Y CA 0.576 58.245 58.100 -0.719 0.000 1.181 102 Y CB -1.195 36.901 38.460 -0.606 0.000 0.989 102 Y HN 0.258 nan 8.280 nan 0.000 0.527 106 F N 2.033 121.970 119.950 -0.022 0.000 2.126 106 F HA -0.047 4.480 4.527 -0.001 0.000 0.299 106 F C 2.217 177.992 175.800 -0.041 0.000 1.096 106 F CA 1.832 59.810 58.000 -0.037 0.000 1.255 106 F CB -0.691 38.280 39.000 -0.049 0.000 0.997 106 F HN 0.403 nan 8.300 nan 0.000 0.479 107 E N -0.735 119.553 120.200 0.147 0.000 2.268 107 E HA -0.092 4.258 4.350 0.000 0.000 0.195 107 E C 1.786 178.409 176.600 0.038 0.000 0.995 107 E CA 1.043 57.483 56.400 0.066 0.000 0.836 107 E CB -0.230 29.485 29.700 0.025 0.000 0.763 107 E HN 0.188 nan 8.360 nan 0.000 0.491 108 S N 0.066 115.785 115.700 0.032 0.000 2.631 108 S HA 0.223 4.694 4.470 0.000 0.000 0.217 108 S C 0.522 175.140 174.600 0.031 0.000 0.958 108 S CA 0.312 58.523 58.200 0.018 0.000 0.920 108 S CB 0.455 63.656 63.200 0.002 0.000 0.776 108 S HN 0.483 nan 8.310 nan 0.000 0.517 112 V N 0.897 120.896 119.914 0.142 0.000 2.735 112 V HA 0.616 4.736 4.120 0.000 0.000 0.310 112 V C -0.553 175.510 176.094 -0.052 0.000 1.061 112 V CA -0.681 61.594 62.300 -0.040 0.000 0.913 112 V CB 2.181 33.837 31.823 -0.277 0.000 1.005 112 V HN 0.424 nan 8.190 nan 0.000 0.428 113 V N 2.876 122.743 119.914 -0.077 0.000 2.540 113 V HA 0.686 4.806 4.120 0.000 0.000 0.302 113 V C -0.099 175.949 176.094 -0.076 0.000 1.035 113 V CA -0.263 62.003 62.300 -0.057 0.000 0.873 113 V CB 2.028 33.836 31.823 -0.026 0.000 0.992 113 V HN 0.948 nan 8.190 nan 0.000 0.428 114 T N 2.908 117.431 114.554 -0.052 0.000 2.893 114 T HA 0.662 5.013 4.350 0.000 0.000 0.293 114 T C 0.552 175.286 174.700 0.055 0.000 1.027 114 T CA 0.414 62.503 62.100 -0.017 0.000 0.988 114 T CB 1.894 70.713 68.868 -0.082 0.000 1.043 114 T HN 0.786 nan 8.240 nan 0.000 0.461 115 A N 3.721 126.580 122.820 0.064 0.000 2.169 115 A HA 0.301 4.622 4.320 0.000 0.000 0.210 115 A C 1.012 178.648 177.584 0.087 0.000 1.168 115 A CA -0.057 52.026 52.037 0.077 0.000 0.813 115 A CB -0.159 18.874 19.000 0.055 0.000 0.861 115 A HN 0.696 nan 8.150 nan 0.000 0.481 116 N N 0.896 119.656 118.700 0.100 0.000 2.470 116 N HA 0.117 4.858 4.740 0.000 0.000 0.268 116 N C 0.264 175.844 175.510 0.115 0.000 1.136 116 N CA 0.240 53.354 53.050 0.107 0.000 0.961 116 N CB 0.971 39.535 38.487 0.129 0.000 1.067 116 N HN 0.265 nan 8.380 nan 0.000 0.468 117 K N 1.456 121.909 120.400 0.088 0.000 2.356 117 K HA 0.032 4.352 4.320 0.000 0.000 0.195 117 K C 1.568 178.211 176.600 0.073 0.000 1.037 117 K CA 0.102 56.435 56.287 0.077 0.000 1.014 117 K CB 0.226 32.761 32.500 0.058 0.000 0.815 117 K HN 0.422 nan 8.250 nan 0.000 0.507 118 S N 0.629 116.370 115.700 0.070 0.000 2.387 118 S HA -0.056 4.415 4.470 0.000 0.000 0.226 118 S C 2.040 176.680 174.600 0.067 0.000 1.026 118 S CA 1.271 59.502 58.200 0.052 0.000 0.972 118 S CB -0.350 62.870 63.200 0.034 0.000 0.814 118 S HN 0.454 nan 8.310 nan 0.000 0.477 119 G N 1.829 110.683 108.800 0.090 0.000 2.459 119 G HA2 -0.134 3.826 3.960 0.000 0.000 0.217 119 G HA3 -0.134 3.826 3.960 0.000 0.000 0.217 119 G C 1.375 176.365 174.900 0.149 0.000 1.183 119 G CA 0.965 46.127 45.100 0.104 0.000 0.776 119 G HN 0.514 nan 8.290 nan 0.000 0.552 120 L N 0.649 121.967 121.223 0.159 0.000 2.141 120 L HA 0.021 4.362 4.340 0.000 0.000 0.209 120 L C 3.294 180.308 176.870 0.240 0.000 1.094 120 L CA 0.817 55.756 54.840 0.165 0.000 0.763 120 L CB -0.273 41.806 42.059 0.032 0.000 0.908 120 L HN 0.320 nan 8.230 nan 0.000 0.437 121 A N -0.384 122.519 122.820 0.139 0.000 2.066 121 A HA -0.099 4.222 4.320 0.000 0.000 0.218 121 A C 1.971 179.610 177.584 0.093 0.000 1.157 121 A CA 1.226 53.321 52.037 0.096 0.000 0.670 121 A CB -0.213 18.811 19.000 0.039 0.000 0.804 121 A HN 0.429 nan 8.150 nan 0.000 0.453 122 N N -1.042 117.716 118.700 0.095 0.000 2.463 122 N HA 0.065 4.806 4.740 0.000 0.000 0.183 122 N C 0.166 175.726 175.510 0.083 0.000 1.064 122 N CA 0.472 53.565 53.050 0.071 0.000 0.879 122 N CB 0.391 38.904 38.487 0.042 0.000 1.148 122 N HN 0.294 nan 8.380 nan 0.000 0.451 123 K N 0.126 120.592 120.400 0.110 0.000 2.972 123 K HA 0.090 4.410 4.320 0.000 0.000 0.209 123 K C 0.521 177.208 176.600 0.145 0.000 1.128 123 K CA -0.383 55.948 56.287 0.073 0.000 1.024 123 K CB 0.569 33.062 32.500 -0.012 0.000 0.754 123 K HN 0.182 nan 8.250 nan 0.000 0.454 124 W N 1.397 122.715 121.300 0.030 0.000 2.318 124 W HA -0.298 4.362 4.660 -0.000 0.000 0.313 124 W C 1.691 178.233 176.519 0.039 0.000 1.221 124 W CA 2.248 59.607 57.345 0.024 0.000 1.266 124 W CB -0.188 29.275 29.460 0.006 0.000 1.150 124 W HN 0.471 nan 8.180 nan 0.000 0.496 125 H N 0.488 119.718 119.070 0.267 0.000 2.290 125 H HA -0.177 4.378 4.556 -0.001 0.000 0.298 125 H C 1.938 177.279 175.328 0.022 0.000 1.087 125 H CA 2.783 58.923 56.048 0.153 0.000 1.291 125 H CB -0.576 29.254 29.762 0.113 0.000 1.369 125 H HN -0.063 nan 8.280 nan 0.000 0.492 126 D N 0.451 120.828 120.400 -0.038 0.000 2.144 126 D HA -0.061 4.579 4.640 0.000 0.000 0.200 126 D C 1.136 177.453 176.300 0.030 0.000 0.978 126 D CA 0.779 54.691 54.000 -0.146 0.000 0.833 126 D CB -0.076 40.417 40.800 -0.511 0.000 0.961 126 D HN 0.382 nan 8.370 nan 0.000 0.470 130 S N -0.121 115.572 115.700 -0.011 0.000 2.383 130 S HA 0.046 4.516 4.470 0.000 0.000 0.227 130 S C 2.079 176.553 174.600 -0.209 0.000 1.026 130 S CA 2.001 60.235 58.200 0.058 0.000 0.981 130 S CB -0.385 63.004 63.200 0.315 0.000 0.818 130 S HN 0.439 nan 8.310 nan 0.000 0.472 131 A N 2.325 124.842 122.820 -0.505 0.000 1.883 131 A HA -0.132 4.188 4.320 0.000 0.000 0.217 131 A C 2.048 179.270 177.584 -0.603 0.000 1.186 131 A CA 1.863 53.261 52.037 -1.064 0.000 0.624 131 A CB -0.917 17.546 19.000 -0.895 0.000 0.822 131 A HN 0.624 nan 8.150 nan 0.000 0.444 132 N N -0.314 118.155 118.700 -0.385 0.000 2.188 132 N HA -0.129 4.611 4.740 0.000 0.000 0.184 132 N C 1.855 177.236 175.510 -0.215 0.000 1.018 132 N CA 1.382 54.263 53.050 -0.282 0.000 0.858 132 N CB -0.414 37.952 38.487 -0.202 0.000 0.989 132 N HN 0.667 nan 8.380 nan 0.000 0.426 133 Q N 0.173 119.868 119.800 -0.175 0.000 2.224 133 Q HA 0.084 4.424 4.340 0.000 0.000 0.203 133 Q C 0.762 176.691 176.000 -0.117 0.000 0.970 133 Q CA 0.716 56.451 55.803 -0.113 0.000 0.865 133 Q CB 0.105 28.804 28.738 -0.065 0.000 0.922 133 Q HN 0.370 nan 8.270 nan 0.000 0.445 134 N N -0.441 118.158 118.700 -0.169 0.000 2.236 134 N HA 0.059 4.800 4.740 0.000 0.000 0.196 134 N C -0.523 174.873 175.510 -0.189 0.000 1.114 134 N CA 0.184 53.151 53.050 -0.138 0.000 0.859 134 N CB 1.011 39.447 38.487 -0.083 0.000 0.982 134 N HN -0.078 nan 8.380 nan 0.000 0.493 135 S N 0.833 116.376 115.700 -0.262 0.000 3.706 135 S HA -0.125 4.345 4.470 0.000 0.000 0.363 135 S C -0.073 174.279 174.600 -0.413 0.000 0.999 135 S CA 1.006 59.021 58.200 -0.308 0.000 1.143 135 S CB -0.767 62.323 63.200 -0.183 0.000 0.902 135 S HN 0.315 nan 8.310 nan 0.000 0.476 136 K N -0.236 119.822 120.400 -0.568 0.000 2.346 136 K HA 0.752 5.072 4.320 0.000 0.000 0.238 136 K C -0.507 175.613 176.600 -0.801 0.000 1.039 136 K CA -0.522 55.438 56.287 -0.547 0.000 0.861 136 K CB 0.816 33.120 32.500 -0.327 0.000 1.278 136 K HN 0.188 nan 8.250 nan 0.000 0.460 137 Y N -0.410 119.791 120.300 -0.165 0.000 2.570 137 Y HA 0.602 5.153 4.550 0.002 0.000 0.345 137 Y C -0.195 175.707 175.900 0.004 0.000 1.014 137 Y CA -0.988 57.044 58.100 -0.113 0.000 1.063 137 Y CB 1.942 40.367 38.460 -0.058 0.000 1.272 137 Y HN 0.402 nan 8.280 nan 0.000 0.477 138 I N 2.122 122.792 120.570 0.168 0.000 2.533 138 I HA 0.572 4.742 4.170 0.000 0.000 0.290 138 I C -1.285 174.882 176.117 0.083 0.000 1.056 138 I CA -0.627 60.754 61.300 0.135 0.000 1.057 138 I CB 1.229 39.298 38.000 0.116 0.000 1.240 138 I HN 0.656 nan 8.210 nan 0.000 0.423 139 R N 5.775 126.279 120.500 0.006 0.000 2.778 139 R HA 0.499 4.840 4.340 0.000 0.000 0.277 139 R C -1.506 174.756 176.300 -0.064 0.000 0.977 139 R CA -0.598 55.400 56.100 -0.169 0.000 0.950 139 R CB 1.810 32.024 30.300 -0.143 0.000 1.165 139 R HN 0.714 nan 8.270 nan 0.000 0.474 140 Y N -1.613 118.637 120.300 -0.084 0.000 2.909 140 Y HA 0.288 4.839 4.550 0.001 0.000 0.239 140 Y C 0.817 176.747 175.900 0.049 0.000 1.023 140 Y CA -0.653 57.403 58.100 -0.073 0.000 1.124 140 Y CB -0.266 38.105 38.460 -0.149 0.000 1.226 140 Y HN 0.535 nan 8.280 nan 0.000 0.652 141 E N 2.507 122.763 120.200 0.093 0.000 2.065 141 E HA -0.226 4.125 4.350 0.000 0.000 0.201 141 E C 2.170 178.908 176.600 0.230 0.000 1.016 141 E CA 2.511 59.047 56.400 0.228 0.000 0.818 141 E CB -0.197 29.568 29.700 0.108 0.000 0.749 141 E HN 0.618 nan 8.360 nan 0.000 0.453 142 A N -0.422 122.489 122.820 0.151 0.000 2.172 142 A HA -0.107 4.213 4.320 0.000 0.000 0.216 142 A C 2.230 179.901 177.584 0.145 0.000 1.154 142 A CA 1.879 53.988 52.037 0.120 0.000 0.701 142 A CB -1.038 18.007 19.000 0.074 0.000 0.789 142 A HN 0.486 nan 8.150 nan 0.000 0.465 143 T N -3.445 111.234 114.554 0.208 0.000 3.035 143 T HA 0.172 4.523 4.350 0.000 0.000 0.268 143 T C 0.355 175.173 174.700 0.197 0.000 1.109 143 T CA 0.899 63.114 62.100 0.192 0.000 1.119 143 T CB -0.293 68.695 68.868 0.199 0.000 0.900 143 T HN 0.093 nan 8.240 nan 0.000 0.503 144 V N 1.163 121.222 119.914 0.241 0.000 2.482 144 V HA 0.729 4.849 4.120 0.000 0.000 0.295 144 V C 0.272 176.414 176.094 0.079 0.000 1.026 144 V CA -0.830 61.552 62.300 0.137 0.000 0.856 144 V CB 0.514 32.391 31.823 0.090 0.000 1.001 144 V HN 0.692 nan 8.190 nan 0.000 0.424 145 A N 3.790 126.661 122.820 0.086 0.000 2.475 145 A HA -0.050 4.270 4.320 0.000 0.000 0.295 145 A C 1.778 179.411 177.584 0.082 0.000 1.457 145 A CA 1.198 53.293 52.037 0.096 0.000 0.734 145 A CB -1.490 17.601 19.000 0.152 0.000 1.118 145 A HN 2.276 nan 8.150 nan 0.000 0.400 146 G N 0.891 109.731 108.800 0.067 0.000 3.824 146 G HA2 -0.163 3.797 3.960 0.000 0.000 0.280 146 G HA3 -0.163 3.797 3.960 0.000 0.000 0.280 146 G C 1.838 176.771 174.900 0.056 0.000 0.963 146 G CA 1.975 47.109 45.100 0.056 0.000 0.865 146 G HN 2.299 nan 8.290 nan 0.000 1.379 147 G N -0.984 107.846 108.800 0.050 0.000 3.042 147 G HA2 0.389 4.349 3.960 0.000 0.000 0.212 147 G HA3 0.389 4.349 3.960 0.000 0.000 0.212 147 G C 0.253 175.193 174.900 0.066 0.000 1.166 147 G CA 0.583 45.713 45.100 0.050 0.000 0.767 147 G HN 0.588 nan 8.290 nan 0.000 0.546 148 V N 2.177 122.144 119.914 0.087 0.000 2.461 148 V HA 0.228 4.348 4.120 0.000 0.000 0.275 148 V C -2.019 174.154 176.094 0.132 0.000 1.047 148 V CA -1.780 60.591 62.300 0.117 0.000 0.955 148 V CB 1.525 33.451 31.823 0.172 0.000 0.988 148 V HN 0.018 nan 8.190 nan 0.000 0.471 149 P HA 0.167 nan 4.420 nan 0.000 0.267 149 P C 0.151 177.552 177.300 0.168 0.000 1.209 149 P CA 0.430 63.595 63.100 0.109 0.000 0.763 149 P CB 0.932 32.685 31.700 0.088 0.000 0.816 150 L N 2.394 123.621 121.223 0.007 0.000 2.865 150 L HA 0.234 4.574 4.340 0.000 0.000 0.167 150 L C 1.379 178.023 176.870 -0.376 0.000 1.135 150 L CA 0.244 54.937 54.840 -0.244 0.000 0.895 150 L CB -0.162 41.558 42.059 -0.565 0.000 1.643 150 L HN 0.054 nan 8.230 nan 0.000 0.518 151 F N 1.045 120.905 119.950 -0.150 0.000 2.259 151 F HA -0.115 4.413 4.527 0.001 0.000 0.298 151 F C 2.853 178.572 175.800 -0.135 0.000 1.088 151 F CA 1.403 59.243 58.000 -0.267 0.000 1.358 151 F CB -0.770 37.990 39.000 -0.401 0.000 1.040 151 F HN 0.235 nan 8.300 nan 0.000 0.505 152 S N -0.503 115.260 115.700 0.104 0.000 2.402 152 S HA -0.119 4.351 4.470 0.000 0.000 0.229 152 S C 2.048 176.751 174.600 0.172 0.000 1.021 152 S CA 1.213 59.527 58.200 0.190 0.000 0.974 152 S CB -1.112 62.196 63.200 0.180 0.000 0.800 152 S HN 0.161 nan 8.310 nan 0.000 0.484 153 V N 2.188 122.158 119.914 0.094 0.000 2.307 153 V HA -0.062 4.059 4.120 0.000 0.000 0.245 153 V C 2.542 178.666 176.094 0.049 0.000 1.045 153 V CA 1.619 63.973 62.300 0.089 0.000 1.024 153 V CB -0.829 31.064 31.823 0.116 0.000 0.651 153 V HN 0.450 nan 8.190 nan 0.000 0.449 154 L N -0.212 121.017 121.223 0.010 0.000 2.093 154 L HA -0.158 4.182 4.340 0.000 0.000 0.208 154 L C 2.266 179.126 176.870 -0.017 0.000 1.085 154 L CA 1.404 56.254 54.840 0.017 0.000 0.755 154 L CB -0.625 41.454 42.059 0.033 0.000 0.904 154 L HN 0.346 nan 8.230 nan 0.000 0.435 155 D N -1.050 119.277 120.400 -0.122 0.000 2.162 155 D HA -0.120 4.521 4.640 0.000 0.000 0.203 155 D C 1.370 177.278 176.300 -0.654 0.000 0.967 155 D CA 1.462 55.180 54.000 -0.470 0.000 0.840 155 D CB 0.165 40.444 40.800 -0.867 0.000 0.972 155 D HN 0.349 nan 8.370 nan 0.000 0.482 156 Y N -0.935 119.382 120.300 0.028 0.000 2.563 156 Y HA 0.305 4.855 4.550 0.000 0.000 0.250 156 Y C 1.839 177.747 175.900 0.012 0.000 1.126 156 Y CA -0.126 57.981 58.100 0.012 0.000 1.231 156 Y CB 0.685 39.145 38.460 0.001 0.000 1.288 156 Y HN -0.196 nan 8.280 nan 0.000 0.537 157 S N 0.115 115.885 115.700 0.116 0.000 2.506 157 S HA 0.232 4.702 4.470 0.000 0.000 0.219 157 S C 0.995 175.624 174.600 0.047 0.000 1.031 157 S CA 0.151 58.399 58.200 0.080 0.000 0.911 157 S CB 0.298 63.542 63.200 0.074 0.000 0.812 157 S HN 0.453 nan 8.310 nan 0.000 0.497 158 I N -1.156 119.433 120.570 0.033 0.000 3.083 158 I HA 0.398 4.569 4.170 0.000 0.000 0.336 158 I C 0.561 176.684 176.117 0.010 0.000 1.497 158 I CA -0.232 61.081 61.300 0.021 0.000 0.936 158 I CB -0.155 37.859 38.000 0.024 0.000 1.671 158 I HN -0.031 nan 8.210 nan 0.000 0.535 159 L N 1.285 122.513 121.223 0.009 0.000 2.081 159 L HA -0.074 4.266 4.340 0.000 0.000 0.212 159 L C -0.101 176.770 176.870 0.002 0.000 1.080 159 L CA 1.800 56.639 54.840 -0.002 0.000 0.754 159 L CB -1.589 40.475 42.059 0.007 0.000 0.893 159 L HN 0.434 nan 8.230 nan 0.000 0.433 160 P HA -0.006 nan 4.420 nan 0.000 0.233 160 P C 0.309 177.614 177.300 0.009 0.000 1.167 160 P CA 0.644 63.749 63.100 0.009 0.000 0.770 160 P CB 0.199 31.905 31.700 0.011 0.000 0.837 161 S N -0.175 115.530 115.700 0.009 0.000 2.617 161 S HA 0.318 4.789 4.470 0.000 0.000 0.283 161 S C 0.137 174.743 174.600 0.010 0.000 1.189 161 S CA -0.630 57.578 58.200 0.012 0.000 1.036 161 S CB 1.031 64.240 63.200 0.015 0.000 1.014 161 S HN -0.054 nan 8.310 nan 0.000 0.522 162 K N 1.503 121.915 120.400 0.021 0.000 2.205 162 K HA 0.384 4.705 4.320 0.000 0.000 0.279 162 K C -0.938 175.680 176.600 0.031 0.000 1.027 162 K CA -0.472 55.831 56.287 0.026 0.000 0.932 162 K CB 0.999 33.531 32.500 0.052 0.000 1.032 162 K HN 0.271 nan 8.250 nan 0.000 0.466 163 V N 5.037 124.951 119.914 -0.000 0.000 2.432 163 V HA 0.033 4.153 4.120 0.000 0.000 0.271 163 V C 0.959 177.117 176.094 0.106 0.000 1.046 163 V CA -0.142 62.165 62.300 0.012 0.000 0.945 163 V CB 1.043 32.822 31.823 -0.073 0.000 0.992 163 V HN 0.719 nan 8.190 nan 0.000 0.471 164 K N 3.874 124.372 120.400 0.164 0.000 2.166 164 K HA 0.212 4.533 4.320 0.000 0.000 0.201 164 K C 0.835 177.643 176.600 0.347 0.000 1.052 164 K CA 0.574 57.011 56.287 0.250 0.000 0.969 164 K CB 0.404 32.997 32.500 0.156 0.000 0.761 164 K HN 0.568 nan 8.250 nan 0.000 0.459 165 R N -0.672 119.991 120.500 0.272 0.000 2.629 165 R HA 0.278 4.618 4.340 0.000 0.000 0.266 165 R C -1.971 174.504 176.300 0.292 0.000 1.051 165 R CA -0.596 55.697 56.100 0.322 0.000 0.895 165 R CB 1.194 31.622 30.300 0.215 0.000 1.246 165 R HN -0.058 nan 8.270 nan 0.000 0.459 166 F N 4.132 124.188 119.950 0.177 0.000 2.507 166 F HA 0.588 5.116 4.527 0.001 0.000 0.325 166 F C -0.971 174.917 175.800 0.145 0.000 1.116 166 F CA -0.612 57.458 58.000 0.118 0.000 0.930 166 F CB 1.185 40.211 39.000 0.043 0.000 1.146 166 F HN 0.500 nan 8.300 nan 0.000 0.447 167 R N 4.434 124.747 120.500 -0.312 0.000 2.533 167 R HA 0.864 5.204 4.340 0.000 0.000 0.288 167 R C -1.353 174.751 176.300 -0.326 0.000 1.039 167 R CA -1.084 54.939 56.100 -0.127 0.000 0.909 167 R CB 1.595 31.893 30.300 -0.003 0.000 1.195 167 R HN 0.909 nan 8.270 nan 0.000 0.438 168 G N 2.317 111.081 108.800 -0.062 0.000 2.677 168 G HA2 0.453 4.413 3.960 0.000 0.000 0.291 168 G HA3 0.453 4.413 3.960 0.000 0.000 0.291 168 G C -1.179 173.806 174.900 0.142 0.000 1.435 168 G CA -1.062 44.057 45.100 0.032 0.000 0.826 168 G HN 0.485 nan 8.290 nan 0.000 0.491 169 I N 2.077 122.718 120.570 0.118 0.000 2.282 169 I HA 0.208 4.379 4.170 0.000 0.000 0.290 169 I C 1.141 177.336 176.117 0.130 0.000 1.090 169 I CA -0.403 60.956 61.300 0.099 0.000 1.231 169 I CB 1.325 39.351 38.000 0.043 0.000 1.434 169 I HN 0.375 nan 8.210 nan 0.000 0.487 170 V N 1.094 121.097 119.914 0.148 0.000 3.502 170 V HA 0.266 4.387 4.120 0.000 0.000 0.288 170 V C 0.584 176.735 176.094 0.095 0.000 1.461 170 V CA -0.073 62.316 62.300 0.149 0.000 1.029 170 V CB 0.769 32.712 31.823 0.200 0.000 0.843 170 V HN 0.538 nan 8.190 nan 0.000 0.438 171 S N 1.237 116.983 115.700 0.077 0.000 2.498 171 S HA 0.503 4.973 4.470 0.000 0.000 0.324 171 S C 1.190 175.813 174.600 0.038 0.000 1.071 171 S CA 0.281 58.512 58.200 0.052 0.000 1.113 171 S CB 1.520 64.751 63.200 0.052 0.000 0.976 171 S HN 0.735 nan 8.310 nan 0.000 0.462 172 S N 3.822 119.532 115.700 0.016 0.000 2.362 172 S HA -0.077 4.393 4.470 0.000 0.000 0.221 172 S C 1.737 176.344 174.600 0.012 0.000 1.032 172 S CA 1.206 59.402 58.200 -0.007 0.000 0.973 172 S CB -1.013 62.149 63.200 -0.063 0.000 0.849 172 S HN 0.660 nan 8.310 nan 0.000 0.465 173 T N 2.752 117.311 114.554 0.008 0.000 2.708 173 T HA 0.095 4.446 4.350 0.000 0.000 0.266 173 T C 1.696 176.446 174.700 0.083 0.000 1.037 173 T CA 1.359 63.488 62.100 0.048 0.000 1.146 173 T CB -0.531 68.354 68.868 0.028 0.000 0.865 173 T HN 0.412 nan 8.240 nan 0.000 0.435 174 I N 1.145 121.744 120.570 0.049 0.000 2.286 174 I HA -0.199 3.972 4.170 0.000 0.000 0.248 174 I C 2.266 178.382 176.117 -0.001 0.000 1.115 174 I CA 1.260 62.575 61.300 0.025 0.000 1.392 174 I CB -0.076 37.942 38.000 0.029 0.000 1.065 174 I HN 0.179 nan 8.210 nan 0.000 0.418 175 N N -0.188 118.527 118.700 0.025 0.000 2.171 175 N HA -0.221 4.519 4.740 0.000 0.000 0.184 175 N C 1.824 177.352 175.510 0.031 0.000 1.021 175 N CA 1.240 54.295 53.050 0.007 0.000 0.854 175 N CB -0.315 38.187 38.487 0.025 0.000 0.994 175 N HN 0.415 nan 8.380 nan 0.000 0.426 176 Y N 2.106 122.370 120.300 -0.060 0.000 2.181 176 Y HA -0.155 4.395 4.550 0.000 0.000 0.288 176 Y C 2.334 178.200 175.900 -0.056 0.000 1.146 176 Y CA 1.076 59.144 58.100 -0.053 0.000 1.164 176 Y CB -0.435 37.999 38.460 -0.044 0.000 0.982 176 Y HN -0.230 nan 8.280 nan 0.000 0.515 177 V N 0.326 120.260 119.914 0.032 0.000 2.261 177 V HA -0.341 3.780 4.120 0.000 0.000 0.246 177 V C 2.402 178.405 176.094 -0.152 0.000 1.047 177 V CA 2.247 64.513 62.300 -0.058 0.000 1.015 177 V CB -0.677 31.143 31.823 -0.005 0.000 0.642 177 V HN 0.417 nan 8.190 nan 0.000 0.446 178 I N -0.504 119.929 120.570 -0.229 0.000 2.163 178 I HA -0.290 3.881 4.170 0.000 0.000 0.243 178 I C 2.763 178.731 176.117 -0.248 0.000 1.085 178 I CA 1.771 62.809 61.300 -0.438 0.000 1.347 178 I CB -0.434 37.242 38.000 -0.540 0.000 1.044 178 I HN 0.232 nan 8.210 nan 0.000 0.408 179 R N 0.417 120.812 120.500 -0.176 0.000 2.081 179 R HA -0.057 4.283 4.340 0.000 0.000 0.235 179 R C 1.135 177.352 176.300 -0.138 0.000 1.131 179 R CA 0.669 56.692 56.100 -0.128 0.000 0.960 179 R CB -0.389 29.846 30.300 -0.108 0.000 0.856 179 R HN 0.453 nan 8.270 nan 0.000 0.436 183 N N 1.072 119.768 118.700 -0.008 0.000 2.449 183 N HA 0.289 5.029 4.740 0.000 0.000 0.191 183 N C 1.161 176.665 175.510 -0.009 0.000 1.161 183 N CA 1.380 54.421 53.050 -0.015 0.000 0.863 183 N CB 0.564 39.029 38.487 -0.036 0.000 0.980 183 N HN 1.282 nan 8.380 nan 0.000 0.458 184 G N 0.736 109.537 108.800 0.002 0.000 2.136 184 G HA2 -0.305 3.655 3.960 0.000 0.000 0.242 184 G HA3 -0.305 3.655 3.960 0.000 0.000 0.242 184 G C 0.041 174.941 174.900 -0.000 0.000 0.989 184 G CA -0.293 44.810 45.100 0.005 0.000 0.682 184 G HN 0.325 nan 8.290 nan 0.000 0.522 185 R N 0.646 121.139 120.500 -0.011 0.000 2.500 185 R HA 0.550 4.890 4.340 0.000 0.000 0.275 185 R C 1.113 177.414 176.300 0.000 0.000 1.051 185 R CA 0.209 56.301 56.100 -0.013 0.000 1.088 185 R CB 0.923 31.200 30.300 -0.038 0.000 1.063 185 R HN 0.508 nan 8.270 nan 0.000 0.511 186 S N 1.462 117.166 115.700 0.006 0.000 2.593 186 S HA 0.004 4.474 4.470 0.000 0.000 0.269 186 S C 1.135 175.746 174.600 0.019 0.000 1.334 186 S CA -0.746 57.464 58.200 0.016 0.000 1.015 186 S CB 0.829 64.039 63.200 0.017 0.000 0.912 186 S HN 0.594 nan 8.310 nan 0.000 0.541 187 L N 1.563 122.803 121.223 0.028 0.000 2.042 187 L HA -0.038 4.303 4.340 0.000 0.000 0.210 187 L C 2.752 179.644 176.870 0.037 0.000 1.076 187 L CA 1.901 56.761 54.840 0.034 0.000 0.749 187 L CB -0.987 41.097 42.059 0.042 0.000 0.893 187 L HN 0.944 nan 8.230 nan 0.000 0.432 188 R N -0.657 119.863 120.500 0.033 0.000 2.083 188 R HA -0.193 4.148 4.340 0.000 0.000 0.237 188 R C 1.924 178.248 176.300 0.039 0.000 1.137 188 R CA 1.994 58.115 56.100 0.035 0.000 0.951 188 R CB -0.313 30.005 30.300 0.029 0.000 0.851 188 R HN 0.417 nan 8.270 nan 0.000 0.434 189 D N -0.206 120.214 120.400 0.032 0.000 2.117 189 D HA -0.150 4.490 4.640 0.000 0.000 0.197 189 D C 1.882 178.213 176.300 0.051 0.000 0.987 189 D CA 1.643 55.664 54.000 0.035 0.000 0.829 189 D CB -0.172 40.641 40.800 0.021 0.000 0.961 189 D HN 0.316 nan 8.370 nan 0.000 0.460 190 V N -1.409 118.529 119.914 0.041 0.000 2.591 190 V HA -0.098 4.022 4.120 0.000 0.000 0.249 190 V C 2.272 178.457 176.094 0.153 0.000 1.053 190 V CA 0.838 63.173 62.300 0.059 0.000 1.068 190 V CB -0.744 31.058 31.823 -0.036 0.000 0.689 190 V HN 0.004 nan 8.190 nan 0.000 0.462 191 V N 1.646 121.621 119.914 0.102 0.000 2.427 191 V HA -0.232 3.888 4.120 0.000 0.000 0.248 191 V C 2.579 178.727 176.094 0.089 0.000 1.051 191 V CA 2.586 64.945 62.300 0.097 0.000 1.048 191 V CB -0.827 31.035 31.823 0.066 0.000 0.666 191 V HN 0.718 nan 8.190 nan 0.000 0.456 192 D N 0.227 120.675 120.400 0.080 0.000 2.097 192 D HA -0.203 4.438 4.640 0.000 0.000 0.195 192 D C 1.805 178.156 176.300 0.085 0.000 0.989 192 D CA 1.554 55.595 54.000 0.068 0.000 0.827 192 D CB -0.169 40.666 40.800 0.057 0.000 0.966 192 D HN 0.379 nan 8.370 nan 0.000 0.456 193 D N -0.181 120.298 120.400 0.132 0.000 2.117 193 D HA -0.105 4.535 4.640 0.000 0.000 0.197 193 D C 2.001 178.364 176.300 0.106 0.000 0.987 193 D CA 1.440 55.542 54.000 0.169 0.000 0.829 193 D CB -0.541 40.445 40.800 0.310 0.000 0.961 193 D HN 0.329 nan 8.370 nan 0.000 0.460 194 A N 0.756 123.644 122.820 0.114 0.000 1.902 194 A HA -0.152 4.169 4.320 0.000 0.000 0.217 194 A C 2.386 179.944 177.584 -0.044 0.000 1.181 194 A CA 0.937 52.932 52.037 -0.070 0.000 0.623 194 A CB -0.693 18.312 19.000 0.008 0.000 0.818 194 A HN 0.207 nan 8.150 nan 0.000 0.443 195 I N -0.729 119.848 120.570 0.012 0.000 2.252 195 I HA -0.266 3.905 4.170 0.000 0.000 0.245 195 I C 2.479 178.605 176.117 0.015 0.000 1.102 195 I CA 1.586 62.895 61.300 0.014 0.000 1.385 195 I CB -0.304 37.713 38.000 0.028 0.000 1.064 195 I HN 0.288 nan 8.210 nan 0.000 0.414 196 K N 0.921 121.337 120.400 0.026 0.000 2.063 196 K HA -0.179 4.141 4.320 0.000 0.000 0.208 196 K C 2.091 178.710 176.600 0.032 0.000 1.048 196 K CA 1.339 57.645 56.287 0.033 0.000 0.928 196 K CB -0.090 32.438 32.500 0.046 0.000 0.713 196 K HN 0.253 nan 8.250 nan 0.000 0.442 197 K N -0.808 119.598 120.400 0.009 0.000 2.211 197 K HA -0.068 4.252 4.320 0.000 0.000 0.203 197 K C 1.124 177.732 176.600 0.014 0.000 1.050 197 K CA 1.051 57.347 56.287 0.015 0.000 0.945 197 K CB 0.137 32.565 32.500 -0.121 0.000 0.732 197 K HN 0.446 nan 8.250 nan 0.000 0.451 198 G N 1.824 110.618 108.800 -0.010 0.000 2.131 198 G HA2 -0.224 3.737 3.960 0.000 0.000 0.223 198 G HA3 -0.224 3.737 3.960 0.000 0.000 0.223 198 G C 0.676 175.564 174.900 -0.020 0.000 0.990 198 G CA 0.395 45.497 45.100 0.003 0.000 0.671 198 G HN 0.431 nan 8.290 nan 0.000 0.521 199 I N -2.010 118.519 120.570 -0.068 0.000 3.783 199 I HA 0.710 4.880 4.170 0.000 0.000 0.310 199 I C 1.344 177.432 176.117 -0.049 0.000 1.274 199 I CA 0.357 61.608 61.300 -0.083 0.000 1.294 199 I CB 0.205 38.102 38.000 -0.172 0.000 1.051 199 I HN 0.387 nan 8.210 nan 0.000 0.435 200 A N 2.215 125.015 122.820 -0.032 0.000 2.407 200 A HA 0.253 4.573 4.320 0.000 0.000 0.248 200 A C 0.334 177.922 177.584 0.007 0.000 1.082 200 A CA -0.256 51.778 52.037 -0.005 0.000 0.785 200 A CB 0.175 19.181 19.000 0.009 0.000 1.020 200 A HN 0.319 nan 8.150 nan 0.000 0.489 201 E N 1.176 121.385 120.200 0.014 0.000 2.404 201 E HA 0.077 4.428 4.350 0.000 0.000 0.261 201 E C 1.152 177.765 176.600 0.022 0.000 1.074 201 E CA 0.196 56.607 56.400 0.019 0.000 0.917 201 E CB 0.806 30.519 29.700 0.022 0.000 0.965 201 E HN 0.673 nan 8.360 nan 0.000 0.433 202 S N 1.508 117.221 115.700 0.023 0.000 2.402 202 S HA -0.183 4.288 4.470 0.000 0.000 0.233 202 S C 1.000 175.614 174.600 0.025 0.000 1.030 202 S CA 1.051 59.266 58.200 0.024 0.000 1.003 202 S CB -0.069 63.145 63.200 0.025 0.000 0.813 202 S HN 0.390 nan 8.310 nan 0.000 0.477 203 N N 0.936 119.652 118.700 0.025 0.000 2.707 203 N HA 0.284 5.024 4.740 0.000 0.000 0.235 203 N C -2.629 172.899 175.510 0.029 0.000 1.028 203 N CA -2.425 50.641 53.050 0.027 0.000 0.906 203 N CB 1.376 39.879 38.487 0.027 0.000 1.131 203 N HN -0.109 nan 8.380 nan 0.000 0.509 204 P HA -0.091 nan 4.420 nan 0.000 0.223 204 P C 1.017 178.341 177.300 0.040 0.000 1.144 204 P CA 0.919 64.039 63.100 0.034 0.000 0.783 204 P CB 0.449 32.171 31.700 0.035 0.000 0.771 205 Q N -0.381 119.443 119.800 0.040 0.000 2.291 205 Q HA -0.134 4.207 4.340 0.000 0.000 0.205 205 Q C 1.356 177.387 176.000 0.053 0.000 0.970 205 Q CA 1.174 57.006 55.803 0.047 0.000 0.876 205 Q CB -0.859 27.906 28.738 0.046 0.000 0.935 205 Q HN 0.350 nan 8.270 nan 0.000 0.455 206 D N 0.924 121.350 120.400 0.043 0.000 2.182 206 D HA -0.137 4.503 4.640 0.000 0.000 0.201 206 D C 1.308 177.631 176.300 0.038 0.000 0.986 206 D CA 0.935 54.957 54.000 0.036 0.000 0.847 206 D CB -0.004 40.809 40.800 0.022 0.000 0.942 206 D HN 0.244 nan 8.370 nan 0.000 0.467 207 D N -0.029 120.395 120.400 0.040 0.000 2.091 207 D HA -0.032 4.608 4.640 0.000 0.000 0.199 207 D C 2.342 178.677 176.300 0.057 0.000 0.980 207 D CA 0.449 54.474 54.000 0.043 0.000 0.831 207 D CB -0.110 40.713 40.800 0.039 0.000 0.987 207 D HN 0.230 nan 8.370 nan 0.000 0.460 208 L N 1.268 122.528 121.223 0.061 0.000 2.201 208 L HA -0.135 4.206 4.340 0.000 0.000 0.212 208 L C 1.543 178.466 176.870 0.088 0.000 1.105 208 L CA 0.852 55.732 54.840 0.068 0.000 0.775 208 L CB -0.472 41.624 42.059 0.062 0.000 0.913 208 L HN 0.055 nan 8.230 nan 0.000 0.440 209 N N -0.100 118.662 118.700 0.104 0.000 2.336 209 N HA 0.042 4.782 4.740 0.000 0.000 0.189 209 N C 1.227 176.878 175.510 0.234 0.000 1.113 209 N CA 0.711 53.849 53.050 0.147 0.000 0.858 209 N CB 0.328 38.903 38.487 0.145 0.000 0.970 209 N HN 0.199 nan 8.380 nan 0.000 0.471 210 G N -0.093 108.813 108.800 0.178 0.000 2.159 210 G HA2 -0.301 3.659 3.960 0.000 0.000 0.256 210 G HA3 -0.301 3.659 3.960 0.000 0.000 0.256 210 G C 0.591 175.528 174.900 0.062 0.000 0.977 210 G CA 0.418 45.638 45.100 0.200 0.000 0.652 210 G HN 0.370 nan 8.290 nan 0.000 0.531 211 L N 1.151 122.363 121.223 -0.018 0.000 2.093 211 L HA 0.157 4.497 4.340 0.000 0.000 0.208 211 L C 2.229 178.991 176.870 -0.179 0.000 1.085 211 L CA 2.941 57.628 54.840 -0.256 0.000 0.755 211 L CB -0.605 41.398 42.059 -0.093 0.000 0.904 211 L HN 0.363 nan 8.230 nan 0.000 0.435 212 D N -0.712 119.650 120.400 -0.063 0.000 2.104 212 D HA -0.218 4.423 4.640 0.000 0.000 0.194 212 D C 2.152 178.431 176.300 -0.034 0.000 0.994 212 D CA 1.555 55.537 54.000 -0.031 0.000 0.830 212 D CB -0.025 40.778 40.800 0.005 0.000 0.959 212 D HN 0.396 nan 8.370 nan 0.000 0.452 213 A N 0.408 123.216 122.820 -0.020 0.000 1.908 213 A HA 0.003 4.323 4.320 0.000 0.000 0.218 213 A C 2.390 179.951 177.584 -0.038 0.000 1.181 213 A CA 2.274 54.315 52.037 0.007 0.000 0.627 213 A CB -1.150 17.884 19.000 0.056 0.000 0.818 213 A HN 0.361 nan 8.150 nan 0.000 0.445 214 A N -0.142 122.577 122.820 -0.169 0.000 1.902 214 A HA -0.184 4.136 4.320 0.000 0.000 0.217 214 A C 2.238 179.733 177.584 -0.149 0.000 1.181 214 A CA 1.637 53.519 52.037 -0.257 0.000 0.623 214 A CB -0.477 18.028 19.000 -0.826 0.000 0.818 214 A HN 0.562 nan 8.150 nan 0.000 0.443 215 R N -0.196 120.225 120.500 -0.133 0.000 2.081 215 R HA -0.119 4.221 4.340 0.000 0.000 0.235 215 R C 2.203 178.494 176.300 -0.015 0.000 1.131 215 R CA 1.738 57.804 56.100 -0.057 0.000 0.960 215 R CB -0.288 29.991 30.300 -0.034 0.000 0.856 215 R HN 0.519 nan 8.270 nan 0.000 0.436 216 K N 0.310 120.708 120.400 -0.004 0.000 2.097 216 K HA -0.112 4.209 4.320 0.000 0.000 0.206 216 K C 2.286 178.883 176.600 -0.004 0.000 1.049 216 K CA 1.713 58.014 56.287 0.022 0.000 0.933 216 K CB -0.115 32.407 32.500 0.036 0.000 0.717 216 K HN 0.208 nan 8.250 nan 0.000 0.442 217 S N 0.572 116.268 115.700 -0.008 0.000 2.402 217 S HA -0.081 4.389 4.470 0.000 0.000 0.229 217 S C 2.124 176.709 174.600 -0.025 0.000 1.021 217 S CA 0.888 59.085 58.200 -0.006 0.000 0.974 217 S CB -0.443 62.782 63.200 0.041 0.000 0.800 217 S HN 0.013 nan 8.310 nan 0.000 0.484 218 V N 2.226 122.123 119.914 -0.027 0.000 2.307 218 V HA -0.092 4.028 4.120 0.000 0.000 0.245 218 V C 2.489 178.481 176.094 -0.169 0.000 1.045 218 V CA 1.852 64.116 62.300 -0.059 0.000 1.024 218 V CB -0.737 31.074 31.823 -0.019 0.000 0.651 218 V HN 0.492 nan 8.190 nan 0.000 0.449 219 I N -0.447 120.068 120.570 -0.091 0.000 2.208 219 I HA -0.272 3.899 4.170 0.000 0.000 0.245 219 I C 2.355 178.428 176.117 -0.073 0.000 1.097 219 I CA 1.599 62.845 61.300 -0.090 0.000 1.363 219 I CB -0.367 37.645 38.000 0.020 0.000 1.051 219 I HN 0.254 nan 8.210 nan 0.000 0.413 220 L N -0.214 120.992 121.223 -0.029 0.000 1.994 220 L HA -0.205 4.135 4.340 0.000 0.000 0.208 220 L C 2.645 179.454 176.870 -0.102 0.000 1.071 220 L CA 1.126 55.919 54.840 -0.079 0.000 0.745 220 L CB -0.622 41.233 42.059 -0.340 0.000 0.892 220 L HN 0.107 nan 8.230 nan 0.000 0.431 221 V N 0.362 120.203 119.914 -0.121 0.000 2.343 221 V HA -0.270 3.850 4.120 0.000 0.000 0.247 221 V C 2.267 178.211 176.094 -0.251 0.000 1.051 221 V CA 2.056 64.304 62.300 -0.087 0.000 1.036 221 V CB -0.411 31.344 31.823 -0.113 0.000 0.654 221 V HN 0.512 nan 8.190 nan 0.000 0.451 222 N N -0.424 117.975 118.700 -0.501 0.000 2.142 222 N HA -0.176 4.564 4.740 0.000 0.000 0.186 222 N C 1.732 176.938 175.510 -0.506 0.000 1.023 222 N CA 1.951 54.504 53.050 -0.828 0.000 0.852 222 N CB -0.665 36.697 38.487 -1.874 0.000 0.998 222 N HN 0.783 nan 8.380 nan 0.000 0.424 223 H N 0.517 119.369 119.070 -0.363 0.000 2.290 223 H HA 0.072 4.628 4.556 0.001 0.000 0.298 223 H C 2.013 177.297 175.328 -0.073 0.000 1.087 223 H CA 1.805 57.852 56.048 -0.002 0.000 1.291 223 H CB -0.097 29.771 29.762 0.177 0.000 1.369 223 H HN 0.115 nan 8.280 nan 0.000 0.492 224 I N -1.002 119.559 120.570 -0.016 0.000 2.277 224 I HA -0.174 3.996 4.170 0.000 0.000 0.243 224 I C 1.026 176.830 176.117 -0.521 0.000 1.094 224 I CA 0.866 61.987 61.300 -0.298 0.000 1.393 224 I CB 0.015 37.683 38.000 -0.553 0.000 1.078 224 I HN 0.204 nan 8.210 nan 0.000 0.417 225 F N 0.458 120.343 119.950 -0.109 0.000 2.695 225 F HA 0.348 4.875 4.527 0.000 0.000 0.303 225 F C 1.649 177.350 175.800 -0.164 0.000 1.091 225 F CA 0.204 58.124 58.000 -0.133 0.000 1.300 225 F CB 0.009 38.910 39.000 -0.166 0.000 1.071 225 F HN 0.133 nan 8.300 nan 0.000 0.578 226 G N 1.235 109.990 108.800 -0.075 0.000 2.160 226 G HA2 -0.296 3.664 3.960 0.000 0.000 0.251 226 G HA3 -0.296 3.664 3.960 0.000 0.000 0.251 226 G C 0.395 175.227 174.900 -0.113 0.000 1.008 226 G CA 0.458 45.516 45.100 -0.069 0.000 0.724 226 G HN 0.465 nan 8.290 nan 0.000 0.514 227 T N -2.596 111.797 114.554 -0.268 0.000 2.810 227 T HA 0.668 5.018 4.350 0.000 0.000 0.277 227 T C 0.309 174.777 174.700 -0.388 0.000 0.973 227 T CA -0.114 61.778 62.100 -0.348 0.000 0.949 227 T CB 1.881 70.280 68.868 -0.781 0.000 1.075 227 T HN 0.191 nan 8.240 nan 0.000 0.537 228 E N 0.228 120.314 120.200 -0.190 0.000 3.846 228 E HA 0.189 4.539 4.350 0.000 0.000 0.216 228 E C -0.849 175.788 176.600 0.063 0.000 1.092 228 E CA -0.485 55.852 56.400 -0.105 0.000 1.370 228 E CB 0.259 30.071 29.700 0.186 0.000 1.227 228 E HN 0.474 nan 8.360 nan 0.000 0.442 229 Y N 1.440 121.620 120.300 -0.200 0.000 2.426 229 Y HA 0.083 4.633 4.550 -0.000 0.000 0.344 229 Y C 1.558 177.407 175.900 -0.083 0.000 1.256 229 Y CA -0.523 57.502 58.100 -0.125 0.000 1.451 229 Y CB 0.502 38.880 38.460 -0.136 0.000 1.342 229 Y HN 0.109 nan 8.280 nan 0.000 0.600 230 T N -2.278 112.339 114.554 0.105 0.000 2.762 230 T HA 0.445 4.796 4.350 0.000 0.000 0.272 230 T C 1.070 175.792 174.700 0.037 0.000 0.982 230 T CA -0.824 61.314 62.100 0.063 0.000 1.013 230 T CB 0.538 69.430 68.868 0.040 0.000 1.309 230 T HN 0.460 nan 8.240 nan 0.000 0.572 231 L N 0.755 121.994 121.223 0.026 0.000 2.187 231 L HA -0.071 4.270 4.340 0.000 0.000 0.213 231 L C 2.279 179.177 176.870 0.047 0.000 1.100 231 L CA 0.935 55.788 54.840 0.022 0.000 0.765 231 L CB -0.689 41.373 42.059 0.005 0.000 0.904 231 L HN 0.620 nan 8.230 nan 0.000 0.437 232 N N -0.171 118.539 118.700 0.016 0.000 2.520 232 N HA -0.136 4.604 4.740 0.000 0.000 0.185 232 N C 0.755 176.230 175.510 -0.058 0.000 1.068 232 N CA 0.986 54.032 53.050 -0.006 0.000 0.911 232 N CB -0.104 38.368 38.487 -0.026 0.000 0.961 232 N HN 0.413 nan 8.380 nan 0.000 0.446 233 D N 0.084 120.424 120.400 -0.100 0.000 2.398 233 D HA 0.058 4.699 4.640 0.000 0.000 0.210 233 D C 0.533 176.735 176.300 -0.163 0.000 1.094 233 D CA 0.083 53.928 54.000 -0.258 0.000 0.839 233 D CB 1.072 41.523 40.800 -0.582 0.000 0.963 233 D HN 0.072 nan 8.370 nan 0.000 0.506 234 V N -2.792 117.118 119.914 -0.006 0.000 2.960 234 V HA 0.877 4.997 4.120 0.000 0.000 0.315 234 V C -0.315 175.859 176.094 0.133 0.000 1.087 234 V CA -0.878 61.464 62.300 0.069 0.000 0.982 234 V CB 1.491 33.375 31.823 0.101 0.000 1.039 234 V HN -0.055 nan 8.190 nan 0.000 0.437 235 E N 1.936 122.219 120.200 0.139 0.000 2.179 235 E HA 0.790 5.140 4.350 0.000 0.000 0.275 235 E C -1.096 175.654 176.600 0.250 0.000 0.945 235 E CA -0.360 56.121 56.400 0.136 0.000 0.792 235 E CB 1.855 31.595 29.700 0.066 0.000 1.125 235 E HN 1.843 nan 8.360 nan 0.000 0.397 236 Y N -1.567 118.754 120.300 0.035 0.000 2.638 236 Y HA 0.803 5.353 4.550 0.000 0.000 0.335 236 Y C -0.486 175.440 175.900 0.044 0.000 1.155 236 Y CA -1.382 56.745 58.100 0.045 0.000 1.046 236 Y CB 1.042 39.528 38.460 0.043 0.000 1.303 236 Y HN 0.403 nan 8.280 nan 0.000 0.460 237 S N 0.100 115.892 115.700 0.154 0.000 2.595 237 S HA 0.869 5.340 4.470 0.000 0.000 0.281 237 S C -0.291 174.396 174.600 0.145 0.000 1.117 237 S CA -0.438 57.799 58.200 0.061 0.000 0.873 237 S CB 1.776 65.014 63.200 0.063 0.000 1.108 237 S HN 1.237 nan 8.310 nan 0.000 0.477 238 G N 0.135 109.000 108.800 0.108 0.000 2.938 238 G HA2 0.695 4.655 3.960 0.000 0.000 0.258 238 G HA3 0.695 4.655 3.960 0.000 0.000 0.258 238 G C -0.187 174.784 174.900 0.118 0.000 1.356 238 G CA -0.646 44.528 45.100 0.123 0.000 1.052 238 G HN 1.010 nan 8.290 nan 0.000 0.550 239 V N -0.654 119.330 119.914 0.116 0.000 2.732 239 V HA 0.612 4.732 4.120 0.000 0.000 0.297 239 V C -0.378 175.822 176.094 0.177 0.000 1.060 239 V CA -0.332 62.069 62.300 0.169 0.000 1.038 239 V CB 1.035 32.929 31.823 0.118 0.000 1.003 239 V HN 0.886 nan 8.190 nan 0.000 0.481 240 D N 1.497 122.036 120.400 0.232 0.000 2.801 240 D HA 0.332 4.972 4.640 0.000 0.000 0.277 240 D C 0.179 176.516 176.300 0.061 0.000 1.125 240 D CA -0.728 53.336 54.000 0.106 0.000 1.102 240 D CB 0.950 41.783 40.800 0.054 0.000 1.400 240 D HN 0.515 nan 8.370 nan 0.000 0.601 241 E N -0.870 119.327 120.200 -0.006 0.000 2.463 241 E HA 0.038 4.388 4.350 0.000 0.000 0.191 241 E C 0.426 176.953 176.600 -0.121 0.000 1.083 241 E CA -0.196 56.184 56.400 -0.033 0.000 0.872 241 E CB 0.035 29.724 29.700 -0.018 0.000 0.966 241 E HN 0.272 nan 8.360 nan 0.000 0.491 242 R N 0.484 120.833 120.500 -0.252 0.000 2.801 242 R HA 0.173 4.514 4.340 0.000 0.000 0.273 242 R C 0.117 176.152 176.300 -0.443 0.000 1.080 242 R CA -0.186 55.695 56.100 -0.366 0.000 1.197 242 R CB 0.669 30.684 30.300 -0.474 0.000 1.109 242 R HN -0.164 nan 8.270 nan 0.000 0.535 243 S N 1.125 116.639 115.700 -0.311 0.000 2.430 243 S HA 0.218 4.688 4.470 0.000 0.000 0.289 243 S C -1.027 173.422 174.600 -0.252 0.000 1.143 243 S CA -0.709 57.365 58.200 -0.209 0.000 1.067 243 S CB -0.030 63.111 63.200 -0.097 0.000 0.964 243 S HN 0.414 nan 8.310 nan 0.000 0.485 244 Y N 4.167 124.465 120.300 -0.004 0.000 2.304 244 Y HA 0.271 4.821 4.550 0.000 0.000 0.327 244 Y C 1.068 176.964 175.900 -0.007 0.000 1.209 244 Y CA -0.282 57.816 58.100 -0.004 0.000 1.299 244 Y CB 0.618 39.076 38.460 -0.004 0.000 1.249 244 Y HN 0.666 nan 8.280 nan 0.000 0.519 245 N N 0.371 119.168 118.700 0.162 0.000 2.493 245 N HA 0.394 5.134 4.740 0.000 0.000 0.275 245 N C 0.526 176.081 175.510 0.074 0.000 1.186 245 N CA -0.001 53.101 53.050 0.087 0.000 0.978 245 N CB 0.970 39.494 38.487 0.061 0.000 1.184 245 N HN 0.770 nan 8.380 nan 0.000 0.487 246 A N 1.206 124.050 122.820 0.039 0.000 2.019 246 A HA -0.192 4.129 4.320 0.000 0.000 0.219 246 A C 1.371 178.961 177.584 0.010 0.000 1.164 246 A CA 1.375 53.423 52.037 0.018 0.000 0.644 246 A CB -0.572 18.432 19.000 0.007 0.000 0.805 246 A HN 0.837 nan 8.150 nan 0.000 0.449 247 N N -0.174 118.537 118.700 0.018 0.000 2.268 247 N HA 0.033 4.773 4.740 0.000 0.000 0.204 247 N C -1.207 174.316 175.510 0.020 0.000 1.124 247 N CA -0.134 52.922 53.050 0.011 0.000 0.838 247 N CB -0.161 38.331 38.487 0.008 0.000 0.994 247 N HN 0.150 nan 8.380 nan 0.000 0.489 248 D N 1.453 121.875 120.400 0.038 0.000 2.308 248 D HA 0.308 4.948 4.640 0.000 0.000 0.251 248 D C 0.178 176.478 176.300 0.000 0.000 1.127 248 D CA 0.146 54.175 54.000 0.050 0.000 0.876 248 D CB 1.219 42.097 40.800 0.130 0.000 1.176 248 D HN 0.042 nan 8.370 nan 0.000 0.446 249 R N 1.416 121.919 120.500 0.006 0.000 2.740 249 R HA 0.343 4.684 4.340 0.000 0.000 0.273 249 R C -0.832 175.477 176.300 0.015 0.000 0.998 249 R CA -0.950 55.146 56.100 -0.007 0.000 0.900 249 R CB 1.840 32.140 30.300 0.000 0.000 1.223 249 R HN 0.341 nan 8.270 nan 0.000 0.466 250 L N 3.429 124.660 121.223 0.012 0.000 2.312 250 L HA 0.314 4.654 4.340 0.000 0.000 0.287 250 L C -0.918 175.993 176.870 0.069 0.000 1.091 250 L CA -0.210 54.657 54.840 0.044 0.000 0.846 250 L CB 0.762 42.843 42.059 0.037 0.000 1.219 250 L HN 0.247 nan 8.230 nan 0.000 0.439 251 V N 4.451 124.416 119.914 0.085 0.000 2.427 251 V HA 0.392 4.513 4.120 0.000 0.000 0.286 251 V C 0.431 176.611 176.094 0.144 0.000 1.034 251 V CA -0.513 61.850 62.300 0.105 0.000 0.893 251 V CB 1.924 33.800 31.823 0.088 0.000 0.982 251 V HN 0.757 nan 8.190 nan 0.000 0.452 252 T N 5.223 119.889 114.554 0.185 0.000 2.749 252 T HA 0.475 4.825 4.350 0.000 0.000 0.287 252 T C -0.384 174.505 174.700 0.314 0.000 0.970 252 T CA -0.445 61.792 62.100 0.230 0.000 0.980 252 T CB 0.570 69.575 68.868 0.229 0.000 0.924 252 T HN 0.753 nan 8.240 nan 0.000 0.456 253 E N 1.761 122.144 120.200 0.305 0.000 2.238 253 E HA 0.670 5.021 4.350 0.000 0.000 0.267 253 E C -1.178 175.664 176.600 0.403 0.000 0.887 253 E CA -0.985 55.651 56.400 0.392 0.000 0.769 253 E CB 2.395 32.319 29.700 0.374 0.000 1.187 253 E HN 0.235 nan 8.360 nan 0.000 0.416 254 V N 3.255 123.454 119.914 0.476 0.000 2.623 254 V HA 0.528 4.648 4.120 0.000 0.000 0.304 254 V C -1.303 175.105 176.094 0.524 0.000 1.054 254 V CA -0.727 61.786 62.300 0.355 0.000 0.882 254 V CB 0.640 32.621 31.823 0.263 0.000 1.002 254 V HN 0.747 nan 8.190 nan 0.000 0.424 255 Y N 2.480 122.894 120.300 0.191 0.000 2.818 255 Y HA 0.812 5.363 4.550 0.001 0.000 0.341 255 Y C -1.516 174.243 175.900 -0.234 0.000 1.283 255 Y CA -1.445 56.702 58.100 0.078 0.000 1.075 255 Y CB 1.319 39.837 38.460 0.096 0.000 1.370 255 Y HN 0.199 nan 8.280 nan 0.000 0.448 256 V N 1.035 120.873 119.914 -0.126 0.000 2.398 256 V HA 0.669 4.789 4.120 0.000 0.000 0.286 256 V C -0.577 175.526 176.094 0.014 0.000 1.026 256 V CA 0.167 62.311 62.300 -0.260 0.000 0.868 256 V CB 0.820 32.470 31.823 -0.287 0.000 0.982 256 V HN 1.002 nan 8.190 nan 0.000 0.443 257 D N 1.838 122.207 120.400 -0.052 0.000 2.481 257 D HA 0.510 5.150 4.640 0.000 0.000 0.246 257 D C 0.354 176.653 176.300 -0.001 0.000 1.109 257 D CA 0.137 54.169 54.000 0.053 0.000 0.845 257 D CB 1.222 42.070 40.800 0.079 0.000 1.160 257 D HN 1.332 nan 8.370 nan 0.000 0.534 258 D N -0.210 120.199 120.400 0.015 0.000 2.803 258 D HA 0.221 4.862 4.640 0.000 0.000 0.233 258 D C 1.567 177.857 176.300 -0.017 0.000 1.182 258 D CA 2.261 56.262 54.000 0.002 0.000 0.726 258 D CB -2.463 38.339 40.800 0.004 0.000 0.987 258 D HN 2.394 nan 8.370 nan 0.000 0.412 259 R N -1.728 118.756 120.500 -0.026 0.000 4.010 259 R HA -0.242 4.099 4.340 0.000 0.000 0.409 259 R C 0.998 177.259 176.300 -0.066 0.000 1.120 259 R CA 2.836 58.913 56.100 -0.039 0.000 1.244 259 R CB -2.404 27.885 30.300 -0.019 0.000 1.799 259 R HN 1.904 nan 8.270 nan 0.000 0.559 260 R N 0.843 121.297 120.500 -0.077 0.000 2.338 260 R HA 0.499 4.840 4.340 0.000 0.000 0.317 260 R C -2.722 173.473 176.300 -0.174 0.000 0.968 260 R CA -2.129 53.922 56.100 -0.082 0.000 0.849 260 R CB 1.623 31.899 30.300 -0.040 0.000 1.128 260 R HN 0.185 nan 8.270 nan 0.000 0.448 261 P HA -0.016 nan 4.420 nan 0.000 0.268 261 P C -1.105 176.083 177.300 -0.187 0.000 1.205 261 P CA -0.276 62.572 63.100 -0.421 0.000 0.771 261 P CB 0.990 32.388 31.700 -0.502 0.000 0.858 262 V N -0.240 119.458 119.914 -0.359 0.000 2.823 262 V HA 0.941 5.061 4.120 0.000 0.000 0.312 262 V C -0.848 175.110 176.094 -0.227 0.000 1.072 262 V CA -1.430 60.698 62.300 -0.287 0.000 0.937 262 V CB 1.891 33.404 31.823 -0.517 0.000 1.013 262 V HN 0.560 nan 8.190 nan 0.000 0.430 263 A N 3.160 125.957 122.820 -0.038 0.000 2.332 263 A HA 0.873 5.194 4.320 0.000 0.000 0.300 263 A C -0.957 176.673 177.584 0.078 0.000 1.153 263 A CA -0.612 51.451 52.037 0.044 0.000 0.764 263 A CB 1.573 20.627 19.000 0.090 0.000 1.174 263 A HN 1.822 nan 8.150 nan 0.000 0.467 264 V N 2.152 122.143 119.914 0.129 0.000 2.789 264 V HA 0.793 4.914 4.120 0.000 0.000 0.311 264 V C -0.599 175.602 176.094 0.178 0.000 1.073 264 V CA -0.274 62.120 62.300 0.156 0.000 0.921 264 V CB 2.588 34.516 31.823 0.176 0.000 1.009 264 V HN 0.910 nan 8.190 nan 0.000 0.426 265 S N 6.196 122.001 115.700 0.176 0.000 2.519 265 S HA 0.805 5.275 4.470 0.000 0.000 0.309 265 S C -0.780 173.912 174.600 0.154 0.000 1.100 265 S CA -0.818 57.483 58.200 0.169 0.000 1.059 265 S CB 1.267 64.569 63.200 0.170 0.000 1.008 265 S HN 0.909 nan 8.310 nan 0.000 0.478 266 R N 1.399 121.977 120.500 0.130 0.000 2.710 266 R HA 0.578 4.918 4.340 0.000 0.000 0.270 266 R C -1.654 174.704 176.300 0.097 0.000 1.021 266 R CA -0.955 55.211 56.100 0.110 0.000 0.889 266 R CB 0.739 31.100 30.300 0.102 0.000 1.243 266 R HN 0.464 nan 8.270 nan 0.000 0.464 267 I N 2.775 123.403 120.570 0.096 0.000 2.396 267 I HA 0.281 4.451 4.170 0.000 0.000 0.289 267 I C -0.124 176.044 176.117 0.086 0.000 1.056 267 I CA -0.312 61.046 61.300 0.096 0.000 1.365 267 I CB 0.729 38.817 38.000 0.146 0.000 1.407 267 I HN 0.365 nan 8.210 nan 0.000 0.509 268 I N 4.837 125.450 120.570 0.071 0.000 2.608 268 I HA 0.271 4.441 4.170 0.000 0.000 0.295 268 I C -0.216 175.931 176.117 0.051 0.000 1.049 268 I CA -0.615 60.719 61.300 0.058 0.000 1.063 268 I CB 2.112 40.142 38.000 0.049 0.000 1.248 268 I HN 0.379 nan 8.210 nan 0.000 0.424 269 S N 6.208 121.935 115.700 0.045 0.000 2.399 269 S HA 0.462 4.933 4.470 0.000 0.000 0.301 269 S C -0.086 174.528 174.600 0.023 0.000 1.093 269 S CA -0.569 57.653 58.200 0.036 0.000 1.077 269 S CB 0.017 63.238 63.200 0.035 0.000 0.980 269 S HN 0.291 nan 8.310 nan 0.000 0.494 270 L N 3.577 124.810 121.223 0.016 0.000 2.395 270 L HA 0.321 4.662 4.340 0.000 0.000 0.269 270 L C 1.180 178.053 176.870 0.004 0.000 1.133 270 L CA -0.564 54.282 54.840 0.009 0.000 0.812 270 L CB 0.408 42.467 42.059 -0.001 0.000 1.125 270 L HN 0.601 nan 8.230 nan 0.000 0.452 271 N N 1.451 120.154 118.700 0.004 0.000 2.508 271 N HA -0.019 4.722 4.740 0.000 0.000 0.264 271 N C 0.897 176.406 175.510 -0.002 0.000 1.216 271 N CA 0.446 53.498 53.050 0.003 0.000 0.943 271 N CB 1.302 39.792 38.487 0.005 0.000 1.113 271 N HN 0.658 nan 8.380 nan 0.000 0.447 272 K N 2.243 122.642 120.400 -0.003 0.000 2.103 272 K HA -0.156 4.164 4.320 0.000 0.000 0.207 272 K C 1.067 177.663 176.600 -0.007 0.000 1.048 272 K CA 1.961 58.243 56.287 -0.008 0.000 0.930 272 K CB -0.502 31.995 32.500 -0.005 0.000 0.716 272 K HN 0.750 nan 8.250 nan 0.000 0.444 273 D N 0.493 120.894 120.400 0.002 0.000 2.328 273 D HA 0.006 4.646 4.640 0.000 0.000 0.221 273 D C -0.309 176.005 176.300 0.023 0.000 1.072 273 D CA -0.159 53.847 54.000 0.011 0.000 0.850 273 D CB -0.082 40.726 40.800 0.013 0.000 0.922 273 D HN 0.494 nan 8.370 nan 0.000 0.516 274 D N 0.242 120.651 120.400 0.015 0.000 2.424 274 D HA -0.099 4.541 4.640 0.000 0.000 0.244 274 D C 0.973 177.298 176.300 0.042 0.000 1.134 274 D CA -0.343 53.677 54.000 0.033 0.000 0.881 274 D CB 0.858 41.666 40.800 0.012 0.000 1.191 274 D HN -0.063 nan 8.370 nan 0.000 0.445 275 F N 4.532 124.458 119.950 -0.039 0.000 2.202 275 F HA -0.096 4.431 4.527 0.000 0.000 0.301 275 F C 0.775 176.545 175.800 -0.050 0.000 1.082 275 F CA 0.968 58.938 58.000 -0.051 0.000 1.313 275 F CB -0.025 38.932 39.000 -0.071 0.000 1.024 275 F HN 0.306 nan 8.300 nan 0.000 0.495 279 I N 3.637 124.013 120.570 -0.323 0.000 2.471 279 I HA 0.512 4.683 4.170 0.000 0.000 0.286 279 I C 1.404 177.456 176.117 -0.109 0.000 1.079 279 I CA 0.065 61.238 61.300 -0.213 0.000 1.398 279 I CB 0.706 38.587 38.000 -0.198 0.000 1.403 279 I HN 0.417 nan 8.210 nan 0.000 0.530 283 G N 0.276 109.044 108.800 -0.054 0.000 2.667 283 G HA2 0.812 4.772 3.960 0.000 0.000 0.310 283 G HA3 0.812 4.772 3.960 0.000 0.000 0.310 283 G C -0.547 174.335 174.900 -0.029 0.000 1.259 283 G CA -0.401 44.673 45.100 -0.043 0.000 1.019 283 G HN -0.029 nan 8.290 nan 0.000 0.496 284 L N -1.045 120.176 121.223 -0.003 0.000 2.303 284 L HA 0.921 5.261 4.340 0.000 0.000 0.256 284 L C 0.378 177.280 176.870 0.054 0.000 1.034 284 L CA -0.807 54.053 54.840 0.033 0.000 0.832 284 L CB 2.520 44.614 42.059 0.058 0.000 1.403 284 L HN 0.959 nan 8.230 nan 0.000 0.419 285 G N -0.101 108.761 108.800 0.103 0.000 2.328 285 G HA2 0.514 4.474 3.960 0.000 0.000 0.295 285 G HA3 0.514 4.474 3.960 0.000 0.000 0.295 285 G C -2.402 172.609 174.900 0.185 0.000 1.413 285 G CA -0.422 44.745 45.100 0.112 0.000 0.817 285 G HN 0.701 nan 8.290 nan 0.000 0.546 286 Y N -2.185 118.166 120.300 0.085 0.000 2.689 286 Y HA 0.825 5.376 4.550 0.001 0.000 0.333 286 Y C -0.921 174.870 175.900 -0.183 0.000 1.208 286 Y CA -1.317 56.686 58.100 -0.162 0.000 1.055 286 Y CB 1.048 39.205 38.460 -0.505 0.000 1.304 286 Y HN 0.630 nan 8.280 nan 0.000 0.455 287 Q N 1.850 121.568 119.800 -0.136 0.000 2.377 287 Q HA 0.762 5.103 4.340 0.000 0.000 0.271 287 Q C -1.443 174.486 176.000 -0.118 0.000 1.077 287 Q CA -1.009 54.692 55.803 -0.170 0.000 0.820 287 Q CB 3.380 32.045 28.738 -0.122 0.000 1.347 287 Q HN 0.709 nan 8.270 nan 0.000 0.444 288 I N 0.827 121.383 120.570 -0.023 0.000 2.582 288 I HA 0.317 4.487 4.170 0.000 0.000 0.292 288 I C -0.594 175.540 176.117 0.028 0.000 1.066 288 I CA -0.658 60.673 61.300 0.052 0.000 1.053 288 I CB 2.318 40.403 38.000 0.142 0.000 1.241 288 I HN 0.555 nan 8.210 nan 0.000 0.421 289 E N 4.739 124.973 120.200 0.055 0.000 2.134 289 E HA 0.416 4.767 4.350 0.000 0.000 0.278 289 E C -0.796 175.837 176.600 0.056 0.000 0.959 289 E CA -0.402 56.024 56.400 0.043 0.000 0.783 289 E CB 1.353 31.082 29.700 0.048 0.000 1.095 289 E HN 0.708 nan 8.360 nan 0.000 0.399 290 T N 0.680 115.256 114.554 0.036 0.000 2.942 290 T HA 0.218 4.568 4.350 0.000 0.000 0.289 290 T C 0.586 175.304 174.700 0.032 0.000 1.044 290 T CA -0.652 61.470 62.100 0.037 0.000 1.023 290 T CB 1.421 70.305 68.868 0.026 0.000 1.123 290 T HN 0.466 nan 8.240 nan 0.000 0.512 291 D N 0.040 120.460 120.400 0.033 0.000 2.354 291 D HA 0.099 4.739 4.640 0.000 0.000 0.209 291 D C 1.227 177.539 176.300 0.020 0.000 1.015 291 D CA 0.051 54.069 54.000 0.030 0.000 0.867 291 D CB -0.069 40.753 40.800 0.036 0.000 0.933 291 D HN 0.418 nan 8.370 nan 0.000 0.520 292 S N -0.855 114.856 115.700 0.017 0.000 2.733 292 S HA 0.197 4.667 4.470 0.000 0.000 0.247 292 S C 0.691 175.297 174.600 0.009 0.000 1.043 292 S CA -0.565 57.642 58.200 0.013 0.000 1.066 292 S CB 0.342 63.549 63.200 0.013 0.000 1.045 292 S HN 0.214 nan 8.310 nan 0.000 0.586 293 N N 1.546 120.251 118.700 0.008 0.000 2.299 293 N HA 0.292 5.032 4.740 0.000 0.000 0.246 293 N C 0.736 176.243 175.510 -0.005 0.000 1.254 293 N CA 0.510 53.561 53.050 0.003 0.000 0.879 293 N CB 1.668 40.159 38.487 0.007 0.000 1.214 293 N HN 0.403 nan 8.380 nan 0.000 0.510 294 G N 0.962 109.759 108.800 -0.004 0.000 2.569 294 G HA2 -0.266 3.694 3.960 0.000 0.000 0.259 294 G HA3 -0.266 3.694 3.960 0.000 0.000 0.259 294 G C -0.565 174.324 174.900 -0.018 0.000 1.263 294 G CA -0.258 44.834 45.100 -0.013 0.000 0.928 294 G HN 0.167 nan 8.290 nan 0.000 0.572 295 T N 0.586 115.117 114.554 -0.039 0.000 2.772 295 T HA 0.567 4.917 4.350 0.000 0.000 0.288 295 T C -0.008 174.628 174.700 -0.108 0.000 0.994 295 T CA -0.206 61.859 62.100 -0.058 0.000 0.951 295 T CB 1.625 70.458 68.868 -0.059 0.000 0.933 295 T HN 0.869 nan 8.240 nan 0.000 0.447 296 V N 5.223 125.067 119.914 -0.116 0.000 2.435 296 V HA 0.484 4.605 4.120 0.000 0.000 0.290 296 V C -0.243 175.659 176.094 -0.319 0.000 1.030 296 V CA -1.067 61.129 62.300 -0.173 0.000 0.881 296 V CB 1.640 33.411 31.823 -0.086 0.000 0.983 296 V HN 0.783 nan 8.190 nan 0.000 0.445 297 N N 3.327 121.716 118.700 -0.517 0.000 2.362 297 N HA 0.728 5.469 4.740 0.000 0.000 0.298 297 N C -1.154 173.935 175.510 -0.702 0.000 1.048 297 N CA -0.362 52.120 53.050 -0.946 0.000 0.858 297 N CB 2.591 39.942 38.487 -1.894 0.000 1.218 297 N HN 0.375 nan 8.380 nan 0.000 0.488 298 V N 0.419 119.904 119.914 -0.716 0.000 2.733 298 V HA 0.646 4.766 4.120 0.000 0.000 0.306 298 V C -0.353 175.583 176.094 -0.262 0.000 1.084 298 V CA -0.694 61.310 62.300 -0.493 0.000 0.905 298 V CB 1.640 33.052 31.823 -0.685 0.000 1.010 298 V HN 0.939 nan 8.190 nan 0.000 0.424 299 S N 2.140 117.826 115.700 -0.024 0.000 2.688 299 S HA 0.921 5.391 4.470 0.000 0.000 0.275 299 S C -1.711 172.910 174.600 0.036 0.000 1.175 299 S CA -0.733 57.490 58.200 0.038 0.000 0.818 299 S CB 2.743 65.991 63.200 0.081 0.000 1.157 299 S HN 0.883 nan 8.310 nan 0.000 0.482 300 D N -0.850 119.572 120.400 0.037 0.000 2.636 300 D HA 0.507 5.148 4.640 0.000 0.000 0.275 300 D C 0.550 176.877 176.300 0.045 0.000 1.130 300 D CA -0.856 53.173 54.000 0.048 0.000 1.031 300 D CB 0.086 40.923 40.800 0.063 0.000 1.451 300 D HN 0.352 nan 8.370 nan 0.000 0.505 301 I N -1.624 118.991 120.570 0.075 0.000 2.628 301 I HA 0.112 4.282 4.170 0.000 0.000 0.255 301 I C -0.041 176.166 176.117 0.150 0.000 1.119 301 I CA 0.724 62.080 61.300 0.093 0.000 1.448 301 I CB -0.448 37.610 38.000 0.097 0.000 1.133 301 I HN 0.439 nan 8.210 nan 0.000 0.438 302 Y N 1.613 121.929 120.300 0.026 0.000 2.317 302 Y HA 0.345 4.896 4.550 0.001 0.000 0.325 302 Y C -0.766 175.154 175.900 0.032 0.000 1.066 302 Y CA -1.069 57.046 58.100 0.024 0.000 1.203 302 Y CB 0.932 39.407 38.460 0.024 0.000 1.127 302 Y HN -0.017 nan 8.280 nan 0.000 0.451 303 D N 4.624 124.871 120.400 -0.255 0.000 2.443 303 D HA 0.467 5.107 4.640 0.000 0.000 0.221 303 D C -0.259 175.902 176.300 -0.232 0.000 1.097 303 D CA 0.189 54.112 54.000 -0.128 0.000 0.865 303 D CB 1.081 41.832 40.800 -0.082 0.000 1.034 303 D HN 0.866 nan 8.370 nan 0.000 0.511 304 G N 2.802 111.582 108.800 -0.033 0.000 3.042 304 G HA2 0.394 4.355 3.960 0.000 0.000 0.278 304 G HA3 0.394 4.355 3.960 0.000 0.000 0.278 304 G C -1.991 172.965 174.900 0.094 0.000 1.371 304 G CA -0.897 44.220 45.100 0.027 0.000 1.009 304 G HN 0.154 nan 8.290 nan 0.000 0.523 305 P HA -0.147 nan 4.420 nan 0.000 0.222 305 P C 1.083 178.459 177.300 0.126 0.000 1.147 305 P CA 0.860 64.015 63.100 0.092 0.000 0.790 305 P CB 0.139 31.889 31.700 0.082 0.000 0.780 306 Y N 2.049 122.390 120.300 0.067 0.000 2.163 306 Y HA -0.170 4.380 4.550 0.001 0.000 0.288 306 Y C 2.132 178.066 175.900 0.057 0.000 1.136 306 Y CA 1.831 59.966 58.100 0.057 0.000 1.147 306 Y CB -0.612 37.883 38.460 0.059 0.000 0.987 306 Y HN -0.127 nan 8.280 nan 0.000 0.509 307 E N -0.683 119.565 120.200 0.081 0.000 2.106 307 E HA -0.132 4.218 4.350 0.000 0.000 0.192 307 E C 2.181 178.760 176.600 -0.035 0.000 0.984 307 E CA 1.876 58.280 56.400 0.006 0.000 0.806 307 E CB -0.508 29.265 29.700 0.121 0.000 0.750 307 E HN 0.396 nan 8.360 nan 0.000 0.458 308 T N 0.491 115.044 114.554 -0.002 0.000 2.746 308 T HA -0.162 4.188 4.350 0.000 0.000 0.267 308 T C 1.970 176.649 174.700 -0.036 0.000 1.039 308 T CA 1.327 63.427 62.100 -0.000 0.000 1.142 308 T CB -0.399 68.482 68.868 0.021 0.000 0.866 308 T HN 0.296 nan 8.240 nan 0.000 0.444 309 A N 1.349 124.124 122.820 -0.075 0.000 1.940 309 A HA 0.055 4.376 4.320 0.000 0.000 0.219 309 A C 2.597 180.091 177.584 -0.149 0.000 1.176 309 A CA 1.893 53.866 52.037 -0.106 0.000 0.631 309 A CB -1.305 17.620 19.000 -0.126 0.000 0.814 309 A HN 0.526 nan 8.150 nan 0.000 0.446 310 G N -0.793 107.875 108.800 -0.220 0.000 2.422 310 G HA2 0.065 4.026 3.960 0.000 0.000 0.218 310 G HA3 0.065 4.026 3.960 0.000 0.000 0.218 310 G C 1.677 176.526 174.900 -0.085 0.000 1.140 310 G CA 1.257 46.246 45.100 -0.185 0.000 0.775 310 G HN 0.766 nan 8.290 nan 0.000 0.545 311 A N 0.318 123.108 122.820 -0.051 0.000 1.898 311 A HA 0.097 4.417 4.320 0.000 0.000 0.216 311 A C 2.589 180.169 177.584 -0.006 0.000 1.181 311 A CA 1.704 53.736 52.037 -0.008 0.000 0.620 311 A CB -0.618 18.396 19.000 0.023 0.000 0.819 311 A HN 0.234 nan 8.150 nan 0.000 0.442 312 V N -0.251 119.655 119.914 -0.014 0.000 2.332 312 V HA -0.245 3.876 4.120 0.000 0.000 0.248 312 V C 2.514 178.595 176.094 -0.023 0.000 1.055 312 V CA 2.122 64.416 62.300 -0.011 0.000 1.038 312 V CB -0.821 30.995 31.823 -0.012 0.000 0.651 312 V HN 0.370 nan 8.190 nan 0.000 0.450 313 V N 0.437 120.328 119.914 -0.039 0.000 2.548 313 V HA -0.200 3.920 4.120 0.000 0.000 0.249 313 V C 2.316 178.390 176.094 -0.034 0.000 1.055 313 V CA 1.919 64.196 62.300 -0.039 0.000 1.065 313 V CB -0.913 30.880 31.823 -0.050 0.000 0.681 313 V HN 0.653 nan 8.190 nan 0.000 0.462 314 N N 0.455 119.136 118.700 -0.032 0.000 2.104 314 N HA -0.225 4.515 4.740 0.000 0.000 0.190 314 N C 1.529 177.024 175.510 -0.025 0.000 1.024 314 N CA 1.806 54.840 53.050 -0.027 0.000 0.853 314 N CB -0.042 38.437 38.487 -0.015 0.000 1.008 314 N HN 0.420 nan 8.380 nan 0.000 0.424 315 D N 1.023 121.413 120.400 -0.017 0.000 2.123 315 D HA -0.095 4.545 4.640 0.000 0.000 0.196 315 D C 2.098 178.382 176.300 -0.026 0.000 0.992 315 D CA 0.616 54.604 54.000 -0.020 0.000 0.833 315 D CB -0.282 40.506 40.800 -0.020 0.000 0.954 315 D HN 0.396 nan 8.370 nan 0.000 0.455 316 I N 0.486 121.042 120.570 -0.024 0.000 2.208 316 I HA -0.261 3.910 4.170 0.000 0.000 0.245 316 I C 2.366 178.466 176.117 -0.029 0.000 1.097 316 I CA 0.802 62.089 61.300 -0.022 0.000 1.363 316 I CB -0.163 37.826 38.000 -0.019 0.000 1.051 316 I HN 0.010 nan 8.210 nan 0.000 0.413 317 L N -0.083 121.119 121.223 -0.036 0.000 2.109 317 L HA -0.165 4.175 4.340 0.000 0.000 0.207 317 L C 2.503 179.335 176.870 -0.062 0.000 1.086 317 L CA 0.979 55.792 54.840 -0.045 0.000 0.760 317 L CB -0.417 41.615 42.059 -0.046 0.000 0.910 317 L HN 0.255 nan 8.230 nan 0.000 0.437 318 L N -0.419 120.763 121.223 -0.068 0.000 2.046 318 L HA -0.231 4.110 4.340 0.000 0.000 0.208 318 L C 2.410 179.229 176.870 -0.085 0.000 1.077 318 L CA 1.230 56.015 54.840 -0.093 0.000 0.747 318 L CB -0.348 41.671 42.059 -0.067 0.000 0.896 318 L HN 0.272 nan 8.230 nan 0.000 0.432 319 L N -1.207 119.978 121.223 -0.063 0.000 2.291 319 L HA -0.095 4.246 4.340 0.000 0.000 0.214 319 L C 2.357 179.200 176.870 -0.046 0.000 1.120 319 L CA 0.443 55.246 54.840 -0.061 0.000 0.799 319 L CB -0.209 41.834 42.059 -0.027 0.000 0.925 319 L HN 0.155 nan 8.230 nan 0.000 0.446 320 S N -0.424 115.251 115.700 -0.042 0.000 2.555 320 S HA -0.078 4.392 4.470 0.000 0.000 0.230 320 S C 1.589 176.165 174.600 -0.039 0.000 0.978 320 S CA 0.786 58.967 58.200 -0.032 0.000 0.934 320 S CB -0.018 63.164 63.200 -0.028 0.000 0.766 320 S HN 0.326 nan 8.310 nan 0.000 0.533 321 K N 0.820 121.185 120.400 -0.059 0.000 2.367 321 K HA 0.212 4.533 4.320 0.000 0.000 0.194 321 K C 0.445 177.008 176.600 -0.061 0.000 1.027 321 K CA -0.035 56.214 56.287 -0.062 0.000 1.075 321 K CB 0.240 32.689 32.500 -0.085 0.000 0.845 321 K HN 0.096 nan 8.250 nan 0.000 0.529 322 V N 0.000 119.872 119.914 -0.069 0.000 2.409 322 V HA 0.000 4.120 4.120 0.000 0.000 0.244 322 V CA 0.000 62.259 62.300 -0.069 0.000 1.235 322 V CB 0.000 31.765 31.823 -0.097 0.000 1.184 322 V HN 0.000 nan 8.190 nan 0.000 0.556