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 2ddt_1_B DATA FIRST_RESID 8 DATA SEQUENCE DTLKVMTHNV YMLSTNLYPN WGQTERADLI GAADYIKNQD VVILNEVFDN DATA SEQUENCE SASDRLLGNL KKEYPNQTAV LGRSSGSEWD KTLGNYSSST PEDGGVAIVS DATA SEQUENCE KWPIAEKIQY VFAKGCXXXX LSNKGFVYTK IKKNDRFVHV IGTHLQAEXX DATA SEQUENCE XXXXXSPASV RTNQLKEIQD FIKNKNIPNN EYVLIGGDMN VNKINAENNN DATA SEQUENCE DSEYASMFKT LNASVPSYTG HTATWDATTN SIAKYNFPDS PAEYLDYIIA DATA SEQUENCE SKDHANPSYI ENKVLQPKSP QWTVTSWFQK YTYNDYSDHY PVEATISM 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.281 176.300 -0.032 0.000 2.045 8 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 8 D CB 0.000 40.772 40.800 -0.048 0.000 0.688 9 T N 1.055 115.592 114.554 -0.028 0.000 2.886 9 T HA 0.517 4.868 4.350 0.002 0.000 0.292 9 T C -0.941 173.740 174.700 -0.031 0.000 1.012 9 T CA -0.491 61.596 62.100 -0.023 0.000 0.982 9 T CB 1.664 70.542 68.868 0.017 0.000 1.018 9 T HN 0.214 nan 8.240 nan 0.000 0.451 10 L N 3.458 124.644 121.223 -0.061 0.000 2.322 10 L HA 0.636 4.977 4.340 0.002 0.000 0.281 10 L C -0.849 176.023 176.870 0.003 0.000 1.014 10 L CA -0.363 54.448 54.840 -0.048 0.000 0.815 10 L CB 0.837 42.823 42.059 -0.121 0.000 1.247 10 L HN 0.328 nan 8.230 nan 0.000 0.421 11 K N 5.090 125.522 120.400 0.053 0.000 2.339 11 K HA 0.623 4.944 4.320 0.002 0.000 0.264 11 K C -1.456 175.185 176.600 0.068 0.000 0.986 11 K CA -0.519 55.808 56.287 0.067 0.000 0.866 11 K CB 2.094 34.650 32.500 0.094 0.000 1.103 11 K HN 0.438 nan 8.250 nan 0.000 0.441 12 V N 3.882 123.824 119.914 0.047 0.000 2.709 12 V HA 0.502 4.623 4.120 0.002 0.000 0.308 12 V C -0.365 175.750 176.094 0.034 0.000 1.062 12 V CA -0.931 61.390 62.300 0.036 0.000 0.901 12 V CB 2.145 33.988 31.823 0.033 0.000 1.003 12 V HN 0.777 nan 8.190 nan 0.000 0.425 13 M N 3.207 122.815 119.600 0.013 0.000 2.535 13 M HA 0.738 5.219 4.480 0.002 0.000 0.314 13 M C -0.876 175.436 176.300 0.020 0.000 1.153 13 M CA -0.099 55.214 55.300 0.022 0.000 0.924 13 M CB 2.422 35.034 32.600 0.019 0.000 1.710 13 M HN 0.745 nan 8.290 nan 0.000 0.451 14 T N 2.341 116.921 114.554 0.044 0.000 2.893 14 T HA 0.480 4.831 4.350 0.002 0.000 0.293 14 T C -2.051 172.715 174.700 0.110 0.000 1.027 14 T CA -0.323 61.809 62.100 0.054 0.000 0.988 14 T CB 0.897 69.795 68.868 0.049 0.000 1.043 14 T HN 0.878 nan 8.240 nan 0.000 0.461 15 H N 3.926 122.981 119.070 -0.026 0.000 2.966 15 H HA 0.334 4.890 4.556 0.001 0.000 0.347 15 H C -0.958 174.314 175.328 -0.094 0.000 1.048 15 H CA -0.862 55.174 56.048 -0.019 0.000 1.295 15 H CB 1.175 30.975 29.762 0.064 0.000 1.744 15 H HN 0.530 nan 8.280 nan 0.000 0.513 16 N N 4.409 123.078 118.700 -0.051 0.000 2.406 16 N HA 0.008 4.749 4.740 0.002 0.000 0.251 16 N C 0.788 176.067 175.510 -0.384 0.000 1.069 16 N CA 0.019 52.867 53.050 -0.337 0.000 0.947 16 N CB 1.301 39.379 38.487 -0.682 0.000 1.111 16 N HN 0.506 nan 8.380 nan 0.000 0.497 17 V N 2.651 122.344 119.914 -0.368 0.000 3.633 17 V HA 0.162 4.283 4.120 0.002 0.000 0.283 17 V C 0.469 176.507 176.094 -0.094 0.000 1.305 17 V CA -0.380 61.716 62.300 -0.340 0.000 1.153 17 V CB -1.831 29.822 31.823 -0.284 0.000 0.950 17 V HN 0.676 nan 8.190 nan 0.000 0.432 18 Y N 1.135 121.302 120.300 -0.222 0.000 3.001 18 Y HA -0.273 4.278 4.550 0.002 0.000 0.199 18 Y C 0.391 176.203 175.900 -0.146 0.000 1.320 18 Y CA 0.502 58.501 58.100 -0.168 0.000 0.974 18 Y CB -1.321 37.015 38.460 -0.207 0.000 1.291 18 Y HN 0.514 nan 8.280 nan 0.000 0.465 19 M N 3.552 123.054 119.600 -0.163 0.000 3.157 19 M HA 0.265 4.746 4.480 0.002 0.000 0.213 19 M C -0.080 176.210 176.300 -0.017 0.000 1.177 19 M CA -0.281 54.939 55.300 -0.134 0.000 1.109 19 M CB 0.050 32.595 32.600 -0.090 0.000 1.262 19 M HN 0.179 nan 8.290 nan 0.000 0.570 20 L N 0.257 121.397 121.223 -0.137 0.000 2.479 20 L HA 0.086 4.427 4.340 0.002 0.000 0.270 20 L C 1.181 178.129 176.870 0.130 0.000 1.236 20 L CA 0.058 54.919 54.840 0.036 0.000 0.823 20 L CB 0.354 42.309 42.059 -0.175 0.000 1.098 20 L HN 0.443 nan 8.230 nan 0.000 0.500 21 S N -0.203 115.598 115.700 0.168 0.000 2.537 21 S HA -0.000 4.471 4.470 0.002 0.000 0.286 21 S C 1.297 175.979 174.600 0.137 0.000 1.299 21 S CA -0.212 58.067 58.200 0.130 0.000 1.067 21 S CB 0.676 63.922 63.200 0.078 0.000 0.864 21 S HN 0.756 nan 8.310 nan 0.000 0.494 22 T N 2.455 117.063 114.554 0.091 0.000 3.051 22 T HA -0.053 4.298 4.350 0.002 0.000 0.269 22 T C 1.264 175.982 174.700 0.030 0.000 1.127 22 T CA 1.291 63.435 62.100 0.073 0.000 1.107 22 T CB -0.619 68.276 68.868 0.045 0.000 0.898 22 T HN 0.755 nan 8.240 nan 0.000 0.517 23 N N 0.518 119.228 118.700 0.016 0.000 2.396 23 N HA 0.179 4.920 4.740 0.002 0.000 0.180 23 N C 1.486 176.955 175.510 -0.068 0.000 1.028 23 N CA 0.617 53.655 53.050 -0.019 0.000 0.893 23 N CB -0.070 38.409 38.487 -0.013 0.000 0.967 23 N HN 0.371 nan 8.380 nan 0.000 0.440 24 L N -1.300 119.864 121.223 -0.098 0.000 2.500 24 L HA 0.153 4.494 4.340 0.002 0.000 0.219 24 L C -0.388 176.114 176.870 -0.614 0.000 1.057 24 L CA 0.316 54.961 54.840 -0.325 0.000 0.854 24 L CB 0.428 42.297 42.059 -0.317 0.000 1.078 24 L HN 0.111 nan 8.230 nan 0.000 0.480 25 Y N 0.247 120.583 120.300 0.059 0.000 2.662 25 Y HA 0.273 4.824 4.550 0.001 0.000 0.358 25 Y C -1.742 174.179 175.900 0.036 0.000 1.041 25 Y CA -2.058 56.095 58.100 0.087 0.000 1.184 25 Y CB 0.431 39.034 38.460 0.238 0.000 1.114 25 Y HN -0.113 nan 8.280 nan 0.000 0.650 26 P HA -0.121 nan 4.420 nan 0.000 0.220 26 P C -0.075 177.210 177.300 -0.025 0.000 1.148 26 P CA 1.346 64.442 63.100 -0.006 0.000 0.803 26 P CB 0.582 32.246 31.700 -0.061 0.000 0.782 27 N N -1.289 117.353 118.700 -0.097 0.000 2.635 27 N HA 0.068 4.809 4.740 0.002 0.000 0.307 27 N C -0.255 175.161 175.510 -0.156 0.000 1.433 27 N CA -0.157 52.801 53.050 -0.153 0.000 0.973 27 N CB -0.291 38.009 38.487 -0.312 0.000 1.304 27 N HN 0.284 nan 8.380 nan 0.000 0.507 28 W N -0.052 121.267 121.300 0.031 0.000 3.102 28 W HA 0.227 4.888 4.660 0.001 0.000 0.401 28 W C 1.197 177.722 176.519 0.010 0.000 1.070 28 W CA -0.484 56.895 57.345 0.055 0.000 1.921 28 W CB 0.662 30.106 29.460 -0.028 0.000 1.118 28 W HN 0.311 nan 8.180 nan 0.000 0.647 29 G N 1.320 110.259 108.800 0.232 0.000 2.258 29 G HA2 -0.447 3.514 3.960 0.002 0.000 0.274 29 G HA3 -0.447 3.514 3.960 0.002 0.000 0.274 29 G C 0.852 175.665 174.900 -0.146 0.000 1.021 29 G CA 0.871 45.981 45.100 0.017 0.000 0.798 29 G HN 0.343 nan 8.290 nan 0.000 0.507 30 Q N -0.488 119.290 119.800 -0.037 0.000 2.062 30 Q HA -0.092 4.249 4.340 0.002 0.000 0.209 30 Q C 2.855 178.809 176.000 -0.076 0.000 0.996 30 Q CA 2.647 58.411 55.803 -0.066 0.000 0.859 30 Q CB -0.622 28.109 28.738 -0.011 0.000 0.920 30 Q HN 0.554 nan 8.270 nan 0.000 0.415 31 T N 0.304 114.834 114.554 -0.041 0.000 2.708 31 T HA -0.209 4.142 4.350 0.002 0.000 0.266 31 T C 1.684 176.357 174.700 -0.046 0.000 1.037 31 T CA 1.549 63.630 62.100 -0.032 0.000 1.146 31 T CB -0.256 68.606 68.868 -0.010 0.000 0.865 31 T HN 0.429 nan 8.240 nan 0.000 0.435 32 E N 0.725 120.888 120.200 -0.062 0.000 2.106 32 E HA -0.109 4.242 4.350 0.002 0.000 0.192 32 E C 2.364 178.891 176.600 -0.122 0.000 0.984 32 E CA 0.820 57.182 56.400 -0.063 0.000 0.806 32 E CB 0.032 29.716 29.700 -0.027 0.000 0.750 32 E HN 0.342 nan 8.360 nan 0.000 0.458 33 R N -0.169 120.187 120.500 -0.240 0.000 2.189 33 R HA -0.035 4.306 4.340 0.002 0.000 0.223 33 R C 2.276 178.540 176.300 -0.061 0.000 1.092 33 R CA 0.735 56.700 56.100 -0.225 0.000 0.989 33 R CB -0.130 29.956 30.300 -0.357 0.000 0.876 33 R HN 0.173 nan 8.270 nan 0.000 0.457 34 A N 1.365 124.149 122.820 -0.060 0.000 1.933 34 A HA -0.181 4.140 4.320 0.002 0.000 0.218 34 A C 1.430 179.010 177.584 -0.006 0.000 1.175 34 A CA 1.656 53.675 52.037 -0.030 0.000 0.628 34 A CB -0.205 18.777 19.000 -0.030 0.000 0.814 34 A HN 0.130 nan 8.150 nan 0.000 0.444 35 D N -0.057 120.342 120.400 -0.002 0.000 2.123 35 D HA -0.043 4.598 4.640 0.002 0.000 0.200 35 D C 2.001 178.334 176.300 0.054 0.000 0.976 35 D CA 0.830 54.842 54.000 0.019 0.000 0.831 35 D CB -0.290 40.520 40.800 0.018 0.000 0.974 35 D HN 0.431 nan 8.370 nan 0.000 0.469 36 L N 0.369 121.643 121.223 0.086 0.000 2.027 36 L HA -0.098 4.243 4.340 0.002 0.000 0.206 36 L C 2.476 179.518 176.870 0.286 0.000 1.074 36 L CA 0.770 55.734 54.840 0.208 0.000 0.745 36 L CB -0.308 41.878 42.059 0.211 0.000 0.898 36 L HN 0.012 nan 8.230 nan 0.000 0.433 37 I N -0.110 120.584 120.570 0.207 0.000 2.252 37 I HA -0.185 3.985 4.170 0.002 0.000 0.245 37 I C 2.649 178.721 176.117 -0.075 0.000 1.102 37 I CA 1.360 62.672 61.300 0.021 0.000 1.385 37 I CB -0.875 37.148 38.000 0.038 0.000 1.064 37 I HN 0.265 nan 8.210 nan 0.000 0.414 38 G N 0.502 109.290 108.800 -0.019 0.000 2.475 38 G HA2 -0.232 3.729 3.960 0.002 0.000 0.220 38 G HA3 -0.232 3.729 3.960 0.002 0.000 0.220 38 G C 1.592 176.471 174.900 -0.036 0.000 1.125 38 G CA 0.910 45.992 45.100 -0.030 0.000 0.755 38 G HN 0.520 nan 8.290 nan 0.000 0.565 39 A N -0.312 122.503 122.820 -0.008 0.000 2.348 39 A HA 0.761 5.082 4.320 0.002 0.000 0.224 39 A C 1.432 179.012 177.584 -0.006 0.000 1.227 39 A CA 0.825 52.862 52.037 0.000 0.000 0.885 39 A CB -0.045 18.978 19.000 0.037 0.000 0.933 39 A HN 0.728 nan 8.150 nan 0.000 0.506 40 A N 0.273 123.060 122.820 -0.055 0.000 2.483 40 A HA 0.333 4.654 4.320 0.002 0.000 0.238 40 A C 0.550 178.040 177.584 -0.156 0.000 1.070 40 A CA 0.165 52.150 52.037 -0.087 0.000 0.770 40 A CB 0.194 18.985 19.000 -0.349 0.000 1.008 40 A HN 0.276 nan 8.150 nan 0.000 0.497 41 D N 0.179 120.560 120.400 -0.030 0.000 2.194 41 D HA -0.099 4.542 4.640 0.002 0.000 0.204 41 D C 1.579 177.852 176.300 -0.045 0.000 0.964 41 D CA 1.944 55.930 54.000 -0.023 0.000 0.846 41 D CB -0.268 40.560 40.800 0.046 0.000 0.962 41 D HN 0.837 nan 8.370 nan 0.000 0.490 42 Y N 0.395 120.675 120.300 -0.033 0.000 2.333 42 Y HA -0.022 4.529 4.550 0.002 0.000 0.290 42 Y C 1.847 177.721 175.900 -0.043 0.000 1.144 42 Y CA 0.707 58.779 58.100 -0.048 0.000 1.228 42 Y CB -0.636 37.772 38.460 -0.088 0.000 0.985 42 Y HN -0.045 nan 8.280 nan 0.000 0.542 43 I N 0.369 120.447 120.570 -0.820 0.000 3.793 43 I HA 0.056 4.226 4.170 0.002 0.000 0.315 43 I C 0.385 176.446 176.117 -0.092 0.000 1.275 43 I CA 0.037 61.030 61.300 -0.511 0.000 1.214 43 I CB -0.193 37.370 38.000 -0.728 0.000 1.018 43 I HN 0.119 nan 8.210 nan 0.000 0.439 44 K N 1.092 121.450 120.400 -0.070 0.000 2.098 44 K HA 0.221 4.541 4.320 0.002 0.000 0.244 44 K C 0.359 177.000 176.600 0.068 0.000 1.014 44 K CA -0.561 55.738 56.287 0.019 0.000 0.917 44 K CB 0.354 32.825 32.500 -0.048 0.000 1.072 44 K HN 0.071 nan 8.250 nan 0.000 0.477 45 N N 0.929 119.653 118.700 0.041 0.000 2.741 45 N HA -0.165 4.576 4.740 0.002 0.000 0.250 45 N C -0.815 174.770 175.510 0.125 0.000 1.115 45 N CA 1.024 54.105 53.050 0.050 0.000 0.724 45 N CB -0.762 37.743 38.487 0.030 0.000 1.090 45 N HN 0.521 nan 8.380 nan 0.000 0.558 46 Q N -0.065 119.882 119.800 0.245 0.000 2.240 46 Q HA 0.346 4.687 4.340 0.002 0.000 0.260 46 Q C 0.996 177.187 176.000 0.318 0.000 1.018 46 Q CA -0.451 55.489 55.803 0.228 0.000 0.898 46 Q CB 1.051 29.871 28.738 0.137 0.000 1.301 46 Q HN 0.001 nan 8.270 nan 0.000 0.469 47 D N -0.567 119.990 120.400 0.262 0.000 2.259 47 D HA 0.110 4.751 4.640 0.002 0.000 0.216 47 D C 0.030 176.513 176.300 0.304 0.000 0.961 47 D CA 0.840 55.068 54.000 0.380 0.000 0.878 47 D CB 1.000 42.013 40.800 0.355 0.000 1.009 47 D HN 0.123 nan 8.370 nan 0.000 0.490 48 V N 1.050 121.041 119.914 0.127 0.000 2.888 48 V HA 0.382 4.503 4.120 0.002 0.000 0.309 48 V C -0.495 175.529 176.094 -0.118 0.000 1.114 48 V CA -0.846 61.460 62.300 0.010 0.000 0.940 48 V CB 2.990 34.839 31.823 0.043 0.000 1.021 48 V HN -0.260 nan 8.190 nan 0.000 0.426 49 V N 4.976 124.749 119.914 -0.236 0.000 2.531 49 V HA 0.552 4.673 4.120 0.002 0.000 0.301 49 V C -0.463 175.551 176.094 -0.132 0.000 1.034 49 V CA -0.427 61.733 62.300 -0.233 0.000 0.865 49 V CB 1.958 33.518 31.823 -0.438 0.000 0.995 49 V HN 0.709 nan 8.190 nan 0.000 0.424 50 I N 5.564 126.098 120.570 -0.060 0.000 2.336 50 I HA 0.469 4.639 4.170 0.002 0.000 0.292 50 I C -0.583 175.517 176.117 -0.028 0.000 0.991 50 I CA -0.329 60.956 61.300 -0.025 0.000 1.227 50 I CB 1.411 39.417 38.000 0.010 0.000 1.366 50 I HN 0.350 nan 8.210 nan 0.000 0.466 51 L N 6.645 127.841 121.223 -0.045 0.000 2.334 51 L HA 0.518 4.859 4.340 0.002 0.000 0.276 51 L C -0.449 176.354 176.870 -0.111 0.000 1.014 51 L CA -0.490 54.306 54.840 -0.074 0.000 0.815 51 L CB 1.638 43.644 42.059 -0.088 0.000 1.268 51 L HN 0.612 nan 8.230 nan 0.000 0.428 52 N N 1.215 119.806 118.700 -0.181 0.000 2.292 52 N HA 0.292 5.032 4.740 0.002 0.000 0.303 52 N C -0.811 174.478 175.510 -0.369 0.000 1.140 52 N CA -0.784 52.103 53.050 -0.272 0.000 0.788 52 N CB 1.637 39.883 38.487 -0.401 0.000 1.361 52 N HN 0.599 nan 8.380 nan 0.000 0.489 53 E N -0.524 119.359 120.200 -0.530 0.000 2.476 53 E HA -0.162 4.189 4.350 0.002 0.000 0.251 53 E C -0.288 175.895 176.600 -0.695 0.000 1.130 53 E CA 0.165 56.032 56.400 -0.888 0.000 0.736 53 E CB -1.334 28.165 29.700 -0.335 0.000 1.298 53 E HN 0.403 nan 8.360 nan 0.000 0.400 54 V N -2.079 117.510 119.914 -0.542 0.000 2.135 54 V HA 0.205 4.326 4.120 0.002 0.000 0.287 54 V C 1.234 177.207 176.094 -0.202 0.000 1.607 54 V CA -0.055 62.083 62.300 -0.270 0.000 1.585 54 V CB -1.111 30.616 31.823 -0.160 0.000 1.470 54 V HN 0.187 nan 8.190 nan 0.000 0.513 55 F N 0.471 120.417 119.950 -0.007 0.000 2.098 55 F HA 0.049 4.577 4.527 0.002 0.000 0.294 55 F C 1.682 177.486 175.800 0.006 0.000 1.107 55 F CA 0.792 58.796 58.000 0.007 0.000 1.234 55 F CB 0.027 39.030 39.000 0.005 0.000 1.002 55 F HN 0.446 nan 8.300 nan 0.000 0.472 56 D N 0.751 121.266 120.400 0.191 0.000 2.472 56 D HA -0.048 4.593 4.640 0.002 0.000 0.248 56 D C 0.841 177.184 176.300 0.071 0.000 1.174 56 D CA 0.164 54.229 54.000 0.108 0.000 0.883 56 D CB 0.381 41.222 40.800 0.068 0.000 1.149 56 D HN -0.020 nan 8.370 nan 0.000 0.488 57 N N 1.710 120.451 118.700 0.068 0.000 2.084 57 N HA -0.148 4.593 4.740 0.002 0.000 0.190 57 N C 1.540 177.067 175.510 0.029 0.000 1.030 57 N CA 0.918 53.998 53.050 0.050 0.000 0.849 57 N CB -0.197 38.320 38.487 0.049 0.000 1.012 57 N HN 0.277 nan 8.380 nan 0.000 0.423 58 S N 0.437 116.152 115.700 0.024 0.000 2.355 58 S HA 0.023 4.494 4.470 0.002 0.000 0.222 58 S C 2.062 176.666 174.600 0.006 0.000 1.031 58 S CA 1.023 59.231 58.200 0.013 0.000 0.993 58 S CB -0.359 62.848 63.200 0.012 0.000 0.859 58 S HN 0.503 nan 8.310 nan 0.000 0.453 59 A N 1.807 124.630 122.820 0.006 0.000 1.930 59 A HA -0.089 4.232 4.320 0.002 0.000 0.217 59 A C 2.357 179.933 177.584 -0.015 0.000 1.175 59 A CA 1.932 53.965 52.037 -0.007 0.000 0.627 59 A CB -0.942 18.051 19.000 -0.011 0.000 0.815 59 A HN 0.610 nan 8.150 nan 0.000 0.443 60 S N 0.231 115.925 115.700 -0.010 0.000 2.368 60 S HA -0.183 4.288 4.470 0.002 0.000 0.224 60 S C 1.394 175.983 174.600 -0.018 0.000 1.029 60 S CA 1.516 59.703 58.200 -0.022 0.000 0.988 60 S CB -0.530 62.659 63.200 -0.018 0.000 0.838 60 S HN 0.472 nan 8.310 nan 0.000 0.462 61 D N 1.342 121.737 120.400 -0.008 0.000 2.178 61 D HA -0.002 4.639 4.640 0.002 0.000 0.202 61 D C 2.082 178.374 176.300 -0.013 0.000 0.974 61 D CA 0.761 54.755 54.000 -0.010 0.000 0.841 61 D CB -0.354 40.444 40.800 -0.005 0.000 0.953 61 D HN 0.479 nan 8.370 nan 0.000 0.478 62 R N 0.152 120.645 120.500 -0.012 0.000 2.075 62 R HA -0.106 4.235 4.340 0.002 0.000 0.232 62 R C 2.181 178.472 176.300 -0.015 0.000 1.126 62 R CA 0.709 56.802 56.100 -0.012 0.000 0.963 62 R CB -0.322 29.971 30.300 -0.011 0.000 0.858 62 R HN 0.129 nan 8.270 nan 0.000 0.435 63 L N 1.224 122.435 121.223 -0.020 0.000 2.017 63 L HA -0.137 4.204 4.340 0.002 0.000 0.208 63 L C 1.983 178.841 176.870 -0.019 0.000 1.073 63 L CA 1.678 56.504 54.840 -0.023 0.000 0.745 63 L CB -0.494 41.544 42.059 -0.035 0.000 0.894 63 L HN 0.224 nan 8.230 nan 0.000 0.432 64 L N -0.520 120.690 121.223 -0.022 0.000 2.079 64 L HA -0.143 4.198 4.340 0.002 0.000 0.210 64 L C 2.524 179.387 176.870 -0.010 0.000 1.081 64 L CA 1.307 56.136 54.840 -0.018 0.000 0.752 64 L CB -1.382 40.662 42.059 -0.025 0.000 0.896 64 L HN 0.494 nan 8.230 nan 0.000 0.433 65 G N -0.376 108.416 108.800 -0.014 0.000 2.408 65 G HA2 -0.233 3.728 3.960 0.002 0.000 0.217 65 G HA3 -0.233 3.728 3.960 0.002 0.000 0.217 65 G C 1.362 176.255 174.900 -0.012 0.000 1.150 65 G CA 0.509 45.600 45.100 -0.014 0.000 0.776 65 G HN 0.323 nan 8.290 nan 0.000 0.542 66 N N 0.338 119.032 118.700 -0.010 0.000 2.309 66 N HA 0.021 4.762 4.740 0.002 0.000 0.182 66 N C 1.951 177.459 175.510 -0.004 0.000 1.018 66 N CA 0.486 53.530 53.050 -0.010 0.000 0.876 66 N CB -0.072 38.410 38.487 -0.009 0.000 0.972 66 N HN 0.307 nan 8.380 nan 0.000 0.434 67 L N -0.014 121.219 121.223 0.017 0.000 2.567 67 L HA 0.118 4.459 4.340 0.002 0.000 0.225 67 L C 2.007 178.918 176.870 0.068 0.000 1.119 67 L CA 0.088 54.975 54.840 0.078 0.000 0.871 67 L CB 0.042 42.173 42.059 0.120 0.000 1.036 67 L HN -0.079 nan 8.230 nan 0.000 0.459 68 K N 1.280 121.688 120.400 0.014 0.000 2.063 68 K HA -0.243 4.078 4.320 0.002 0.000 0.208 68 K C 2.068 178.636 176.600 -0.053 0.000 1.048 68 K CA 1.497 57.778 56.287 -0.010 0.000 0.928 68 K CB -0.003 32.484 32.500 -0.022 0.000 0.713 68 K HN -0.088 nan 8.250 nan 0.000 0.442 69 K N 0.943 121.298 120.400 -0.074 0.000 2.020 69 K HA -0.202 4.119 4.320 0.002 0.000 0.212 69 K C 2.015 178.502 176.600 -0.187 0.000 1.050 69 K CA 2.286 58.505 56.287 -0.112 0.000 0.929 69 K CB -0.268 32.170 32.500 -0.103 0.000 0.714 69 K HN 0.368 nan 8.250 nan 0.000 0.443 70 E N -1.859 118.174 120.200 -0.279 0.000 2.190 70 E HA -0.060 4.291 4.350 0.002 0.000 0.191 70 E C -0.284 175.907 176.600 -0.683 0.000 0.978 70 E CA 0.367 56.440 56.400 -0.544 0.000 0.839 70 E CB 0.238 29.475 29.700 -0.771 0.000 0.787 70 E HN 0.329 nan 8.360 nan 0.000 0.473 71 Y N 0.448 120.688 120.300 -0.101 0.000 2.747 71 Y HA 0.284 4.835 4.550 0.001 0.000 0.362 71 Y C -1.978 173.874 175.900 -0.080 0.000 1.026 71 Y CA -2.492 55.553 58.100 -0.093 0.000 1.135 71 Y CB 1.219 39.636 38.460 -0.072 0.000 1.175 71 Y HN 0.107 nan 8.280 nan 0.000 0.643 72 P HA -0.134 nan 4.420 nan 0.000 0.222 72 P C -0.407 176.890 177.300 -0.005 0.000 1.147 72 P CA 1.055 64.144 63.100 -0.019 0.000 0.790 72 P CB 0.483 32.149 31.700 -0.057 0.000 0.780 73 N N 1.654 120.363 118.700 0.015 0.000 2.420 73 N HA 0.168 4.909 4.740 0.002 0.000 0.249 73 N C 0.088 175.600 175.510 0.004 0.000 1.033 73 N CA 0.126 53.183 53.050 0.011 0.000 0.944 73 N CB 1.015 39.524 38.487 0.038 0.000 1.113 73 N HN 0.325 nan 8.380 nan 0.000 0.502 74 Q N 0.181 119.960 119.800 -0.035 0.000 2.421 74 Q HA 0.392 4.733 4.340 0.002 0.000 0.280 74 Q C -0.154 175.771 176.000 -0.124 0.000 1.085 74 Q CA -0.950 54.818 55.803 -0.059 0.000 0.807 74 Q CB 2.181 30.889 28.738 -0.050 0.000 1.405 74 Q HN 0.569 nan 8.270 nan 0.000 0.419 75 T N -1.997 112.471 114.554 -0.143 0.000 2.912 75 T HA 0.788 5.139 4.350 0.002 0.000 0.280 75 T C 0.274 174.793 174.700 -0.303 0.000 0.989 75 T CA -0.465 61.455 62.100 -0.299 0.000 0.995 75 T CB 1.256 70.000 68.868 -0.206 0.000 1.077 75 T HN 0.652 nan 8.240 nan 0.000 0.531 76 A N 0.803 123.288 122.820 -0.558 0.000 2.267 76 A HA 0.614 4.935 4.320 0.002 0.000 0.271 76 A C 0.139 177.762 177.584 0.065 0.000 1.131 76 A CA -0.780 51.095 52.037 -0.271 0.000 0.818 76 A CB -0.013 18.758 19.000 -0.382 0.000 1.118 76 A HN 0.838 nan 8.150 nan 0.000 0.501 77 V N 1.142 121.158 119.914 0.170 0.000 2.432 77 V HA 0.198 4.319 4.120 0.002 0.000 0.275 77 V C 0.315 176.611 176.094 0.337 0.000 1.043 77 V CA -0.428 61.998 62.300 0.211 0.000 0.925 77 V CB 0.756 32.645 31.823 0.109 0.000 0.985 77 V HN 0.781 nan 8.190 nan 0.000 0.466 78 L N 5.824 127.215 121.223 0.280 0.000 2.653 78 L HA 0.301 4.642 4.340 0.002 0.000 0.288 78 L C 1.298 178.218 176.870 0.085 0.000 1.243 78 L CA 1.921 56.810 54.840 0.082 0.000 0.906 78 L CB -0.212 41.825 42.059 -0.037 0.000 1.154 78 L HN 1.046 nan 8.230 nan 0.000 0.498 79 G N 3.469 112.303 108.800 0.057 0.000 2.168 79 G HA2 -0.398 3.563 3.960 0.002 0.000 0.263 79 G HA3 -0.398 3.563 3.960 0.002 0.000 0.263 79 G C 1.241 176.307 174.900 0.277 0.000 0.977 79 G CA 0.762 45.987 45.100 0.209 0.000 0.659 79 G HN 0.857 nan 8.290 nan 0.000 0.533 80 R N 0.477 121.133 120.500 0.260 0.000 2.173 80 R HA 0.342 4.683 4.340 0.002 0.000 0.208 80 R C 1.228 177.675 176.300 0.245 0.000 1.035 80 R CA 1.609 57.840 56.100 0.219 0.000 1.004 80 R CB 0.095 30.502 30.300 0.178 0.000 0.917 80 R HN 0.828 nan 8.270 nan 0.000 0.462 81 S N -1.891 113.979 115.700 0.283 0.000 2.643 81 S HA 0.270 4.741 4.470 0.002 0.000 0.270 81 S C -0.443 174.175 174.600 0.030 0.000 1.166 81 S CA -0.431 57.893 58.200 0.206 0.000 0.815 81 S CB 1.671 64.966 63.200 0.159 0.000 1.139 81 S HN 0.074 nan 8.310 nan 0.000 0.472 82 S N -1.016 114.650 115.700 -0.058 0.000 3.025 82 S HA 0.557 5.028 4.470 0.002 0.000 0.251 82 S C 0.587 175.165 174.600 -0.037 0.000 0.954 82 S CA -0.250 57.812 58.200 -0.230 0.000 1.092 82 S CB -0.100 62.705 63.200 -0.658 0.000 1.079 82 S HN 1.284 nan 8.310 nan 0.000 0.543 83 G N 1.962 110.798 108.800 0.060 0.000 2.531 83 G HA2 0.427 4.388 3.960 0.002 0.000 0.253 83 G HA3 0.427 4.388 3.960 0.002 0.000 0.253 83 G C 0.936 175.869 174.900 0.055 0.000 1.439 83 G CA -0.024 45.100 45.100 0.039 0.000 1.056 83 G HN 0.695 nan 8.290 nan 0.000 0.555 84 S N -0.244 115.468 115.700 0.020 0.000 2.595 84 S HA -0.082 4.389 4.470 0.002 0.000 0.235 84 S C 1.649 176.235 174.600 -0.024 0.000 0.974 84 S CA 1.405 59.613 58.200 0.013 0.000 0.942 84 S CB -0.165 63.035 63.200 0.000 0.000 0.766 84 S HN 0.693 nan 8.310 nan 0.000 0.536 85 E N 0.184 120.334 120.200 -0.083 0.000 2.418 85 E HA -0.077 4.274 4.350 0.002 0.000 0.197 85 E C -0.484 175.868 176.600 -0.414 0.000 1.026 85 E CA 0.163 56.408 56.400 -0.259 0.000 0.862 85 E CB -0.310 29.185 29.700 -0.343 0.000 0.799 85 E HN 0.808 nan 8.360 nan 0.000 0.518 86 W N 0.907 122.183 121.300 -0.040 0.000 2.702 86 W HA 0.291 4.953 4.660 0.003 0.000 0.331 86 W C 0.620 177.126 176.519 -0.021 0.000 1.049 86 W CA -0.965 56.357 57.345 -0.037 0.000 1.230 86 W CB 1.631 31.042 29.460 -0.082 0.000 1.408 86 W HN -0.257 nan 8.180 nan 0.000 0.492 87 D N 1.385 121.947 120.400 0.271 0.000 2.178 87 D HA -0.049 4.592 4.640 0.002 0.000 0.202 87 D C 0.159 176.548 176.300 0.149 0.000 0.974 87 D CA 1.448 55.552 54.000 0.172 0.000 0.841 87 D CB 0.396 41.301 40.800 0.175 0.000 0.953 87 D HN 0.285 nan 8.370 nan 0.000 0.478 88 K N -1.028 119.473 120.400 0.167 0.000 2.546 88 K HA 0.362 4.683 4.320 0.002 0.000 0.264 88 K C -1.234 175.334 176.600 -0.053 0.000 0.937 88 K CA -0.472 55.852 56.287 0.062 0.000 0.833 88 K CB 2.630 35.175 32.500 0.074 0.000 1.378 88 K HN -0.302 nan 8.250 nan 0.000 0.432 89 T N 2.897 117.355 114.554 -0.161 0.000 2.864 89 T HA 0.431 4.782 4.350 0.002 0.000 0.310 89 T C -0.438 174.078 174.700 -0.307 0.000 1.040 89 T CA -0.556 61.330 62.100 -0.356 0.000 0.977 89 T CB 0.157 68.758 68.868 -0.446 0.000 0.976 89 T HN 0.248 nan 8.240 nan 0.000 0.459 90 L N 2.148 123.141 121.223 -0.382 0.000 2.331 90 L HA 0.864 5.205 4.340 0.002 0.000 0.268 90 L C 1.139 177.588 176.870 -0.702 0.000 1.015 90 L CA -0.769 53.805 54.840 -0.444 0.000 0.807 90 L CB 1.051 42.896 42.059 -0.357 0.000 1.293 90 L HN 0.841 nan 8.230 nan 0.000 0.451 91 G N 0.694 109.039 108.800 -0.759 0.000 2.693 91 G HA2 -0.305 3.656 3.960 0.002 0.000 0.226 91 G HA3 -0.305 3.656 3.960 0.002 0.000 0.226 91 G C -0.077 174.636 174.900 -0.311 0.000 1.354 91 G CA 0.074 44.746 45.100 -0.714 0.000 0.873 91 G HN 0.878 nan 8.290 nan 0.000 0.562 92 N N 0.157 118.731 118.700 -0.210 0.000 2.906 92 N HA 0.127 4.868 4.740 0.002 0.000 0.282 92 N C 0.253 175.706 175.510 -0.095 0.000 1.293 92 N CA -0.210 52.777 53.050 -0.106 0.000 1.059 92 N CB -0.287 38.165 38.487 -0.058 0.000 1.388 92 N HN 0.544 nan 8.380 nan 0.000 0.533 93 Y N 1.065 121.247 120.300 -0.198 0.000 2.511 93 Y HA 0.059 4.611 4.550 0.003 0.000 0.332 93 Y C -0.195 175.638 175.900 -0.112 0.000 1.177 93 Y CA 0.335 58.331 58.100 -0.173 0.000 1.422 93 Y CB 0.758 39.096 38.460 -0.204 0.000 1.271 93 Y HN -0.024 nan 8.280 nan 0.000 0.550 94 S N 3.237 118.374 115.700 -0.938 0.000 2.571 94 S HA 0.302 4.773 4.470 0.002 0.000 0.284 94 S C 0.249 174.348 174.600 -0.836 0.000 1.128 94 S CA -0.208 57.606 58.200 -0.643 0.000 0.970 94 S CB 0.883 63.890 63.200 -0.322 0.000 1.039 94 S HN 0.840 nan 8.310 nan 0.000 0.485 95 S N 2.542 117.966 115.700 -0.460 0.000 2.562 95 S HA -0.000 4.471 4.470 0.002 0.000 0.221 95 S C 1.335 175.852 174.600 -0.138 0.000 0.975 95 S CA 0.687 58.755 58.200 -0.219 0.000 0.918 95 S CB -0.279 62.935 63.200 0.024 0.000 0.772 95 S HN 0.888 nan 8.310 nan 0.000 0.531 96 S N 1.310 116.918 115.700 -0.153 0.000 2.556 96 S HA 0.123 4.593 4.470 0.002 0.000 0.216 96 S C 0.759 175.298 174.600 -0.101 0.000 0.970 96 S CA -0.039 58.103 58.200 -0.097 0.000 0.912 96 S CB -0.823 62.333 63.200 -0.074 0.000 0.790 96 S HN 0.622 nan 8.310 nan 0.000 0.504 97 T N 0.624 115.093 114.554 -0.141 0.000 2.919 97 T HA 0.337 4.688 4.350 0.002 0.000 0.302 97 T C -1.675 172.978 174.700 -0.079 0.000 1.031 97 T CA -1.099 60.932 62.100 -0.114 0.000 1.127 97 T CB 0.600 69.383 68.868 -0.142 0.000 0.952 97 T HN -0.045 nan 8.240 nan 0.000 0.540 98 P HA 0.013 nan 4.420 nan 0.000 0.216 98 P C 0.300 177.574 177.300 -0.044 0.000 1.150 98 P CA 1.142 64.212 63.100 -0.050 0.000 0.837 98 P CB 0.203 31.871 31.700 -0.053 0.000 0.786 99 E N -0.849 119.319 120.200 -0.054 0.000 2.392 99 E HA 0.290 4.641 4.350 0.002 0.000 0.269 99 E C -1.134 175.482 176.600 0.026 0.000 0.924 99 E CA -1.082 55.299 56.400 -0.032 0.000 0.784 99 E CB 0.924 30.539 29.700 -0.142 0.000 1.292 99 E HN -0.111 nan 8.360 nan 0.000 0.447 100 D N 0.044 120.524 120.400 0.133 0.000 2.451 100 D HA 0.335 4.976 4.640 0.002 0.000 0.259 100 D C 1.067 177.534 176.300 0.280 0.000 1.201 100 D CA -0.258 53.847 54.000 0.174 0.000 1.028 100 D CB 0.459 41.370 40.800 0.186 0.000 1.095 100 D HN 0.474 nan 8.370 nan 0.000 0.539 101 G N -2.171 106.747 108.800 0.197 0.000 2.572 101 G HA2 0.252 4.212 3.960 0.002 0.000 0.216 101 G HA3 0.252 4.212 3.960 0.002 0.000 0.216 101 G C 1.247 176.248 174.900 0.169 0.000 1.133 101 G CA 0.105 45.319 45.100 0.189 0.000 0.791 101 G HN 1.228 nan 8.290 nan 0.000 0.538 102 G N -1.300 107.524 108.800 0.040 0.000 2.168 102 G HA2 -0.217 3.744 3.960 0.002 0.000 0.257 102 G HA3 -0.217 3.744 3.960 0.002 0.000 0.257 102 G C 0.106 174.863 174.900 -0.239 0.000 0.997 102 G CA 0.418 45.292 45.100 -0.375 0.000 0.708 102 G HN 0.822 nan 8.290 nan 0.000 0.520 103 V N -0.090 119.788 119.914 -0.061 0.000 2.513 103 V HA 0.924 5.045 4.120 0.002 0.000 0.299 103 V C 0.420 176.541 176.094 0.044 0.000 1.035 103 V CA -0.041 62.249 62.300 -0.017 0.000 0.889 103 V CB 1.627 33.469 31.823 0.031 0.000 0.988 103 V HN 1.412 nan 8.190 nan 0.000 0.440 104 A N 4.990 127.826 122.820 0.027 0.000 2.606 104 A HA 0.939 5.260 4.320 0.002 0.000 0.293 104 A C -1.412 176.185 177.584 0.020 0.000 1.082 104 A CA -0.527 51.541 52.037 0.052 0.000 0.685 104 A CB 1.637 20.644 19.000 0.012 0.000 1.284 104 A HN 0.686 nan 8.150 nan 0.000 0.408 105 I N 1.121 121.702 120.570 0.019 0.000 2.582 105 I HA 0.574 4.745 4.170 0.002 0.000 0.292 105 I C -0.554 175.539 176.117 -0.040 0.000 1.066 105 I CA -1.051 60.242 61.300 -0.012 0.000 1.053 105 I CB 2.191 40.202 38.000 0.018 0.000 1.241 105 I HN 0.667 nan 8.210 nan 0.000 0.421 106 V N 1.933 121.798 119.914 -0.082 0.000 2.960 106 V HA 0.909 5.030 4.120 0.002 0.000 0.315 106 V C -0.560 175.495 176.094 -0.065 0.000 1.087 106 V CA -0.419 61.840 62.300 -0.069 0.000 0.982 106 V CB 1.904 33.675 31.823 -0.087 0.000 1.039 106 V HN 0.774 nan 8.190 nan 0.000 0.437 107 S N 0.841 116.580 115.700 0.065 0.000 2.570 107 S HA 0.460 4.931 4.470 0.002 0.000 0.270 107 S C 0.137 174.872 174.600 0.225 0.000 1.149 107 S CA -0.148 58.153 58.200 0.169 0.000 0.837 107 S CB 2.101 65.399 63.200 0.164 0.000 1.124 107 S HN 1.175 nan 8.310 nan 0.000 0.465 108 K N 0.662 121.172 120.400 0.184 0.000 2.444 108 K HA 0.182 4.503 4.320 0.002 0.000 0.193 108 K C -0.437 175.919 176.600 -0.407 0.000 1.024 108 K CA -0.230 55.946 56.287 -0.185 0.000 1.077 108 K CB 0.102 32.363 32.500 -0.398 0.000 0.833 108 K HN 0.483 nan 8.250 nan 0.000 0.517 109 W N 1.691 123.020 121.300 0.048 0.000 2.647 109 W HA 0.385 5.045 4.660 0.000 0.000 0.353 109 W C -2.498 174.031 176.519 0.016 0.000 1.080 109 W CA -2.922 54.433 57.345 0.018 0.000 1.208 109 W CB 0.519 29.985 29.460 0.010 0.000 1.396 109 W HN -0.253 nan 8.180 nan 0.000 0.573 110 P HA 0.046 nan 4.420 nan 0.000 0.265 110 P C -0.468 176.928 177.300 0.161 0.000 1.193 110 P CA 0.463 63.665 63.100 0.169 0.000 0.765 110 P CB 0.440 32.233 31.700 0.156 0.000 0.823 111 I N 2.420 123.054 120.570 0.105 0.000 2.328 111 I HA 0.238 4.409 4.170 0.002 0.000 0.287 111 I C 1.211 177.374 176.117 0.078 0.000 1.012 111 I CA -0.378 60.968 61.300 0.077 0.000 1.195 111 I CB 1.546 39.565 38.000 0.031 0.000 1.350 111 I HN 0.384 nan 8.210 nan 0.000 0.464 112 A N 5.162 128.042 122.820 0.100 0.000 2.067 112 A HA 0.051 4.371 4.320 0.002 0.000 0.217 112 A C 0.754 178.372 177.584 0.057 0.000 1.156 112 A CA 0.923 53.016 52.037 0.092 0.000 0.683 112 A CB 0.087 19.151 19.000 0.106 0.000 0.808 112 A HN 0.778 nan 8.150 nan 0.000 0.455 113 E N -0.674 119.560 120.200 0.056 0.000 2.363 113 E HA 0.476 4.827 4.350 0.002 0.000 0.281 113 E C -1.808 174.869 176.600 0.128 0.000 0.953 113 E CA -0.655 55.815 56.400 0.117 0.000 0.778 113 E CB 1.092 30.913 29.700 0.203 0.000 1.220 113 E HN 0.187 nan 8.360 nan 0.000 0.431 114 K N 4.028 124.545 120.400 0.196 0.000 2.507 114 K HA 0.566 4.886 4.320 0.002 0.000 0.252 114 K C -0.922 175.983 176.600 0.509 0.000 0.943 114 K CA -0.471 55.983 56.287 0.278 0.000 0.808 114 K CB 1.676 34.226 32.500 0.083 0.000 1.142 114 K HN 0.380 nan 8.250 nan 0.000 0.426 115 I N 2.607 123.518 120.570 0.569 0.000 2.647 115 I HA 0.201 4.372 4.170 0.002 0.000 0.295 115 I C -0.683 175.404 176.117 -0.048 0.000 1.078 115 I CA -0.937 60.576 61.300 0.354 0.000 1.048 115 I CB 2.493 40.705 38.000 0.353 0.000 1.239 115 I HN 0.609 nan 8.210 nan 0.000 0.421 116 Q N 5.274 124.710 119.800 -0.606 0.000 2.345 116 Q HA 0.584 4.924 4.340 0.002 0.000 0.268 116 Q C -1.842 173.704 176.000 -0.757 0.000 1.054 116 Q CA -0.844 54.362 55.803 -0.996 0.000 0.835 116 Q CB 2.927 30.569 28.738 -1.828 0.000 1.339 116 Q HN 0.651 nan 8.270 nan 0.000 0.447 117 Y N 1.216 120.888 120.300 -1.048 0.000 2.361 117 Y HA 0.480 5.031 4.550 0.001 0.000 0.328 117 Y C -1.694 173.679 175.900 -0.879 0.000 1.044 117 Y CA -1.011 56.461 58.100 -1.047 0.000 1.085 117 Y CB 1.932 39.293 38.460 -1.832 0.000 1.194 117 Y HN 0.593 nan 8.280 nan 0.000 0.438 118 V N 7.258 126.858 119.914 -0.522 0.000 2.394 118 V HA 0.277 4.398 4.120 0.002 0.000 0.282 118 V C -0.051 175.969 176.094 -0.124 0.000 1.031 118 V CA -0.610 61.490 62.300 -0.332 0.000 0.881 118 V CB 0.800 32.502 31.823 -0.202 0.000 0.982 118 V HN 0.677 nan 8.190 nan 0.000 0.451 119 F N 2.332 122.342 119.950 0.099 0.000 2.589 119 F HA 0.161 4.690 4.527 0.002 0.000 0.352 119 F C 1.615 177.453 175.800 0.063 0.000 1.168 119 F CA 0.256 58.348 58.000 0.154 0.000 1.353 119 F CB 0.713 39.780 39.000 0.113 0.000 1.116 119 F HN 0.619 nan 8.300 nan 0.000 0.608 120 A N 2.861 125.866 122.820 0.309 0.000 1.935 120 A HA 0.053 4.374 4.320 0.002 0.000 0.214 120 A C 0.571 178.214 177.584 0.098 0.000 1.178 120 A CA 0.795 52.918 52.037 0.144 0.000 0.640 120 A CB -0.054 19.021 19.000 0.126 0.000 0.825 120 A HN 0.697 nan 8.150 nan 0.000 0.447 121 K N -1.652 118.807 120.400 0.097 0.000 2.281 121 K HA 0.605 4.925 4.320 0.002 0.000 0.242 121 K C -0.672 175.951 176.600 0.038 0.000 0.971 121 K CA -0.222 56.090 56.287 0.042 0.000 0.834 121 K CB 2.152 34.656 32.500 0.006 0.000 1.181 121 K HN 0.272 nan 8.250 nan 0.000 0.435 122 G N 0.895 109.705 108.800 0.017 0.000 2.524 122 G HA2 0.228 4.189 3.960 0.002 0.000 0.306 122 G HA3 0.228 4.189 3.960 0.002 0.000 0.306 122 G C -0.259 174.641 174.900 -0.001 0.000 1.420 122 G CA -0.813 44.294 45.100 0.011 0.000 1.086 122 G HN 0.693 nan 8.290 nan 0.000 0.591 129 S N 0.223 115.884 115.700 -0.066 0.000 2.536 129 S HA 0.473 4.943 4.470 0.002 0.000 0.298 129 S C 0.129 174.718 174.600 -0.018 0.000 1.083 129 S CA -0.552 57.620 58.200 -0.047 0.000 0.995 129 S CB 1.923 65.094 63.200 -0.049 0.000 1.058 129 S HN 0.076 nan 8.310 nan 0.000 0.488 130 N N 2.604 121.295 118.700 -0.015 0.000 3.193 130 N HA 0.056 4.797 4.740 0.002 0.000 0.312 130 N C -0.311 175.181 175.510 -0.030 0.000 1.261 130 N CA 0.235 53.257 53.050 -0.047 0.000 1.208 130 N CB -0.056 38.390 38.487 -0.068 0.000 1.471 130 N HN 0.440 nan 8.380 nan 0.000 0.548 131 K N -0.048 120.358 120.400 0.009 0.000 2.355 131 K HA 0.296 4.617 4.320 0.002 0.000 0.270 131 K C 0.842 177.299 176.600 -0.238 0.000 1.003 131 K CA 0.042 56.337 56.287 0.013 0.000 0.957 131 K CB 0.837 33.423 32.500 0.142 0.000 0.939 131 K HN 0.418 nan 8.250 nan 0.000 0.482 132 G N 1.632 110.101 108.800 -0.551 0.000 2.552 132 G HA2 0.296 4.257 3.960 0.002 0.000 0.137 132 G HA3 0.296 4.257 3.960 0.002 0.000 0.137 132 G C -1.773 172.695 174.900 -0.721 0.000 1.135 132 G CA -0.631 43.577 45.100 -1.486 0.000 1.047 132 G HN 0.554 nan 8.290 nan 0.000 0.501 133 F N -1.071 118.534 119.950 -0.575 0.000 2.643 133 F HA 0.880 5.408 4.527 0.001 0.000 0.314 133 F C -1.127 174.544 175.800 -0.215 0.000 1.096 133 F CA -1.543 56.291 58.000 -0.278 0.000 0.953 133 F CB 1.793 40.672 39.000 -0.201 0.000 1.345 133 F HN 0.452 nan 8.300 nan 0.000 0.468 134 V N 2.359 122.385 119.914 0.186 0.000 2.487 134 V HA 0.357 4.478 4.120 0.002 0.000 0.298 134 V C -1.453 174.839 176.094 0.329 0.000 1.028 134 V CA -0.731 61.663 62.300 0.157 0.000 0.860 134 V CB 1.474 33.428 31.823 0.218 0.000 0.991 134 V HN 0.839 nan 8.190 nan 0.000 0.427 135 Y N 4.362 124.789 120.300 0.211 0.000 2.360 135 Y HA 0.735 5.286 4.550 0.001 0.000 0.337 135 Y C 0.218 176.273 175.900 0.258 0.000 1.039 135 Y CA -0.401 57.853 58.100 0.256 0.000 1.109 135 Y CB 1.879 40.522 38.460 0.304 0.000 1.201 135 Y HN 0.742 nan 8.280 nan 0.000 0.458 136 T N 3.623 117.793 114.554 -0.639 0.000 2.912 136 T HA 0.398 4.749 4.350 0.002 0.000 0.299 136 T C -1.370 172.909 174.700 -0.702 0.000 1.052 136 T CA -1.187 60.616 62.100 -0.495 0.000 0.996 136 T CB 1.723 70.498 68.868 -0.156 0.000 1.070 136 T HN 0.720 nan 8.240 nan 0.000 0.465 137 K N 3.166 123.323 120.400 -0.406 0.000 2.339 137 K HA 0.619 4.940 4.320 0.002 0.000 0.264 137 K C -1.191 175.352 176.600 -0.095 0.000 0.986 137 K CA -0.865 55.260 56.287 -0.270 0.000 0.866 137 K CB 0.677 33.117 32.500 -0.100 0.000 1.103 137 K HN 0.685 nan 8.250 nan 0.000 0.441 138 I N 3.417 123.948 120.570 -0.064 0.000 2.474 138 I HA 0.246 4.417 4.170 0.002 0.000 0.294 138 I C -0.548 175.634 176.117 0.108 0.000 1.005 138 I CA -1.142 60.192 61.300 0.057 0.000 1.113 138 I CB 1.946 39.961 38.000 0.024 0.000 1.289 138 I HN 0.389 nan 8.210 nan 0.000 0.436 139 K N 6.533 126.997 120.400 0.107 0.000 2.268 139 K HA 0.263 4.584 4.320 0.002 0.000 0.276 139 K C -0.706 175.724 176.600 -0.284 0.000 1.080 139 K CA -0.303 55.899 56.287 -0.142 0.000 0.910 139 K CB 0.501 32.907 32.500 -0.157 0.000 1.163 139 K HN 0.415 nan 8.250 nan 0.000 0.465 140 K N 4.545 124.631 120.400 -0.523 0.000 2.394 140 K HA 0.232 4.553 4.320 0.002 0.000 0.260 140 K C -0.856 175.213 176.600 -0.886 0.000 0.967 140 K CA -0.390 55.199 56.287 -1.164 0.000 0.855 140 K CB 0.566 32.296 32.500 -1.282 0.000 1.101 140 K HN 0.732 nan 8.250 nan 0.000 0.433 141 N N 4.221 122.377 118.700 -0.907 0.000 2.629 141 N HA -0.237 4.504 4.740 0.002 0.000 0.278 141 N C -0.212 175.120 175.510 -0.296 0.000 1.102 141 N CA 1.674 54.489 53.050 -0.391 0.000 0.759 141 N CB -0.699 37.604 38.487 -0.307 0.000 0.911 141 N HN 1.078 nan 8.380 nan 0.000 0.553 142 D N -1.633 118.601 120.400 -0.276 0.000 3.006 142 D HA -0.257 4.384 4.640 0.002 0.000 0.208 142 D C 0.098 176.207 176.300 -0.319 0.000 1.116 142 D CA 1.900 55.740 54.000 -0.268 0.000 0.998 142 D CB -0.229 40.477 40.800 -0.155 0.000 1.124 142 D HN 0.710 nan 8.370 nan 0.000 0.413 143 R N 0.040 120.343 120.500 -0.329 0.000 2.407 143 R HA 0.501 4.842 4.340 0.002 0.000 0.303 143 R C -0.744 175.374 176.300 -0.303 0.000 0.981 143 R CA -0.581 55.375 56.100 -0.240 0.000 0.905 143 R CB 0.427 30.648 30.300 -0.132 0.000 1.099 143 R HN 0.001 nan 8.270 nan 0.000 0.459 144 F N 4.776 124.690 119.950 -0.059 0.000 2.411 144 F HA 0.235 4.762 4.527 -0.000 0.000 0.355 144 F C 0.409 176.107 175.800 -0.170 0.000 1.117 144 F CA -0.657 57.265 58.000 -0.130 0.000 1.139 144 F CB 1.656 40.601 39.000 -0.091 0.000 1.120 144 F HN 0.231 nan 8.300 nan 0.000 0.493 145 V N 0.967 120.847 119.914 -0.055 0.000 2.769 145 V HA 0.574 4.695 4.120 0.002 0.000 0.312 145 V C -0.754 175.151 176.094 -0.315 0.000 1.058 145 V CA -0.748 61.521 62.300 -0.052 0.000 0.952 145 V CB 1.892 33.721 31.823 0.009 0.000 1.019 145 V HN 0.642 nan 8.190 nan 0.000 0.445 146 H N 1.719 120.849 119.070 0.100 0.000 2.547 146 H HA 0.724 5.281 4.556 0.002 0.000 0.342 146 H C -1.287 174.063 175.328 0.037 0.000 1.048 146 H CA -0.488 55.589 56.048 0.049 0.000 1.204 146 H CB 2.213 32.072 29.762 0.162 0.000 1.493 146 H HN 0.614 nan 8.280 nan 0.000 0.511 147 V N 5.594 125.530 119.914 0.037 0.000 2.483 147 V HA 0.317 4.438 4.120 0.002 0.000 0.297 147 V C 0.135 176.270 176.094 0.069 0.000 1.027 147 V CA -0.567 61.766 62.300 0.055 0.000 0.855 147 V CB 1.957 33.793 31.823 0.022 0.000 0.995 147 V HN 0.602 nan 8.190 nan 0.000 0.424 148 I N 3.810 124.450 120.570 0.118 0.000 2.378 148 I HA 0.671 4.842 4.170 0.002 0.000 0.291 148 I C 0.711 176.886 176.117 0.097 0.000 0.992 148 I CA -0.246 61.137 61.300 0.139 0.000 1.154 148 I CB 1.916 39.955 38.000 0.066 0.000 1.315 148 I HN 0.727 nan 8.210 nan 0.000 0.448 149 G N 3.132 112.010 108.800 0.130 0.000 2.416 149 G HA2 0.652 4.613 3.960 0.002 0.000 0.329 149 G HA3 0.652 4.613 3.960 0.002 0.000 0.329 149 G C -0.850 174.139 174.900 0.148 0.000 1.173 149 G CA -0.245 44.920 45.100 0.109 0.000 0.929 149 G HN 0.497 nan 8.290 nan 0.000 0.475 150 T N -0.998 113.642 114.554 0.142 0.000 2.762 150 T HA 0.592 4.943 4.350 0.002 0.000 0.301 150 T C -1.839 173.002 174.700 0.236 0.000 1.299 150 T CA -0.664 61.561 62.100 0.208 0.000 1.005 150 T CB 1.530 70.564 68.868 0.275 0.000 1.377 150 T HN 0.744 nan 8.240 nan 0.000 0.504 151 H N 1.774 120.943 119.070 0.165 0.000 3.277 151 H HA 0.502 5.059 4.556 0.001 0.000 0.329 151 H C -0.972 174.491 175.328 0.226 0.000 1.034 151 H CA -0.740 55.386 56.048 0.129 0.000 1.530 151 H CB 0.639 30.437 29.762 0.061 0.000 1.837 151 H HN 0.425 nan 8.280 nan 0.000 0.493 152 L N 2.145 123.559 121.223 0.318 0.000 2.469 152 L HA 0.183 4.524 4.340 0.002 0.000 0.253 152 L C 0.566 177.449 176.870 0.023 0.000 1.143 152 L CA -0.861 54.070 54.840 0.151 0.000 0.804 152 L CB 0.572 42.663 42.059 0.052 0.000 1.214 152 L HN 0.599 nan 8.230 nan 0.000 0.476 153 Q N 1.450 121.234 119.800 -0.027 0.000 2.308 153 Q HA 0.132 4.473 4.340 0.002 0.000 0.313 153 Q C -0.424 175.556 176.000 -0.034 0.000 1.075 153 Q CA 0.385 56.162 55.803 -0.044 0.000 0.995 153 Q CB 0.746 29.449 28.738 -0.058 0.000 1.107 153 Q HN 0.564 nan 8.270 nan 0.000 0.380 154 A N 3.919 126.714 122.820 -0.042 0.000 2.313 154 A HA 0.392 4.713 4.320 0.002 0.000 0.261 154 A C 0.105 177.666 177.584 -0.039 0.000 1.090 154 A CA -0.366 51.650 52.037 -0.036 0.000 0.807 154 A CB 0.314 19.294 19.000 -0.033 0.000 1.055 154 A HN 0.896 nan 8.150 nan 0.000 0.492 164 P HA 0.175 nan 4.420 nan 0.000 0.217 164 P C 1.383 178.663 177.300 -0.034 0.000 1.151 164 P CA 1.834 64.919 63.100 -0.025 0.000 0.828 164 P CB -0.119 31.569 31.700 -0.020 0.000 0.788 165 A N 0.231 123.035 122.820 -0.026 0.000 1.933 165 A HA -0.192 4.129 4.320 0.002 0.000 0.218 165 A C 2.346 179.904 177.584 -0.043 0.000 1.175 165 A CA 2.303 54.322 52.037 -0.030 0.000 0.628 165 A CB -1.636 17.355 19.000 -0.015 0.000 0.814 165 A HN 0.335 nan 8.150 nan 0.000 0.444 166 S N -0.431 115.247 115.700 -0.037 0.000 2.402 166 S HA -0.097 4.374 4.470 0.002 0.000 0.229 166 S C 1.711 176.276 174.600 -0.058 0.000 1.021 166 S CA 1.335 59.510 58.200 -0.041 0.000 0.974 166 S CB -0.806 62.377 63.200 -0.029 0.000 0.800 166 S HN 0.242 nan 8.310 nan 0.000 0.484 167 V N 2.379 122.255 119.914 -0.062 0.000 2.358 167 V HA -0.087 4.034 4.120 0.002 0.000 0.246 167 V C 2.911 178.922 176.094 -0.139 0.000 1.047 167 V CA 1.836 64.084 62.300 -0.085 0.000 1.035 167 V CB -0.771 31.011 31.823 -0.070 0.000 0.658 167 V HN 0.453 nan 8.190 nan 0.000 0.452 168 R N -0.265 120.159 120.500 -0.126 0.000 2.096 168 R HA -0.143 4.198 4.340 0.002 0.000 0.235 168 R C 2.380 178.576 176.300 -0.173 0.000 1.127 168 R CA 1.851 57.855 56.100 -0.160 0.000 0.968 168 R CB -0.659 29.580 30.300 -0.102 0.000 0.861 168 R HN 0.458 nan 8.270 nan 0.000 0.440 169 T N 0.916 115.394 114.554 -0.127 0.000 2.867 169 T HA -0.108 4.243 4.350 0.002 0.000 0.268 169 T C 1.568 176.195 174.700 -0.122 0.000 1.057 169 T CA 1.041 63.072 62.100 -0.114 0.000 1.136 169 T CB -0.234 68.587 68.868 -0.079 0.000 0.874 169 T HN 0.285 nan 8.240 nan 0.000 0.466 170 N N 1.002 119.626 118.700 -0.126 0.000 2.216 170 N HA -0.071 4.670 4.740 0.002 0.000 0.183 170 N C 1.868 177.274 175.510 -0.174 0.000 1.017 170 N CA 1.130 54.114 53.050 -0.111 0.000 0.861 170 N CB 0.008 38.444 38.487 -0.085 0.000 0.986 170 N HN 0.531 nan 8.380 nan 0.000 0.428 171 Q N 0.254 119.851 119.800 -0.339 0.000 2.079 171 Q HA -0.010 4.331 4.340 0.002 0.000 0.200 171 Q C 2.307 178.082 176.000 -0.376 0.000 0.974 171 Q CA 0.867 56.264 55.803 -0.677 0.000 0.840 171 Q CB -0.011 27.954 28.738 -1.290 0.000 0.898 171 Q HN 0.359 nan 8.270 nan 0.000 0.430 172 L N 0.741 121.806 121.223 -0.263 0.000 2.131 172 L HA -0.201 4.140 4.340 0.002 0.000 0.210 172 L C 2.343 179.138 176.870 -0.125 0.000 1.092 172 L CA 1.143 55.879 54.840 -0.174 0.000 0.759 172 L CB -0.272 41.688 42.059 -0.166 0.000 0.903 172 L HN 0.165 nan 8.230 nan 0.000 0.435 173 K N -0.082 120.257 120.400 -0.102 0.000 2.057 173 K HA -0.158 4.163 4.320 0.002 0.000 0.206 173 K C 1.957 178.545 176.600 -0.021 0.000 1.050 173 K CA 1.223 57.477 56.287 -0.054 0.000 0.935 173 K CB -0.035 32.444 32.500 -0.036 0.000 0.715 173 K HN 0.396 nan 8.250 nan 0.000 0.439 174 E N 0.713 120.916 120.200 0.005 0.000 2.110 174 E HA -0.173 4.178 4.350 0.002 0.000 0.193 174 E C 2.055 178.638 176.600 -0.028 0.000 0.988 174 E CA 0.936 57.377 56.400 0.067 0.000 0.804 174 E CB -0.125 29.703 29.700 0.213 0.000 0.745 174 E HN 0.308 nan 8.360 nan 0.000 0.458 175 I N 1.102 121.610 120.570 -0.104 0.000 2.179 175 I HA -0.274 3.897 4.170 0.002 0.000 0.242 175 I C 2.845 178.860 176.117 -0.169 0.000 1.088 175 I CA 1.009 62.096 61.300 -0.356 0.000 1.357 175 I CB -0.281 37.478 38.000 -0.402 0.000 1.051 175 I HN 0.120 nan 8.210 nan 0.000 0.409 176 Q N 0.959 120.700 119.800 -0.098 0.000 2.084 176 Q HA -0.232 4.109 4.340 0.002 0.000 0.202 176 Q C 1.679 177.669 176.000 -0.017 0.000 0.978 176 Q CA 1.829 57.600 55.803 -0.053 0.000 0.844 176 Q CB -0.189 28.521 28.738 -0.047 0.000 0.898 176 Q HN 0.459 nan 8.270 nan 0.000 0.426 177 D N -0.197 120.208 120.400 0.008 0.000 2.149 177 D HA -0.152 4.488 4.640 0.002 0.000 0.198 177 D C 1.642 177.972 176.300 0.050 0.000 0.990 177 D CA 0.837 54.856 54.000 0.033 0.000 0.839 177 D CB -0.493 40.347 40.800 0.067 0.000 0.948 177 D HN 0.270 nan 8.370 nan 0.000 0.460 178 F N 1.299 121.214 119.950 -0.058 0.000 2.113 178 F HA -0.108 4.420 4.527 0.001 0.000 0.297 178 F C 2.138 177.881 175.800 -0.096 0.000 1.103 178 F CA 1.058 59.037 58.000 -0.035 0.000 1.248 178 F CB -0.314 38.690 39.000 0.007 0.000 0.999 178 F HN -0.145 nan 8.300 nan 0.000 0.475 179 I N 0.683 121.170 120.570 -0.138 0.000 2.127 179 I HA -0.365 3.806 4.170 0.002 0.000 0.241 179 I C 2.605 178.585 176.117 -0.228 0.000 1.075 179 I CA 2.009 63.164 61.300 -0.242 0.000 1.334 179 I CB -0.665 37.284 38.000 -0.085 0.000 1.040 179 I HN 0.172 nan 8.210 nan 0.000 0.405 180 K N 0.908 121.237 120.400 -0.118 0.000 2.032 180 K HA -0.248 4.073 4.320 0.002 0.000 0.209 180 K C 2.087 178.604 176.600 -0.138 0.000 1.048 180 K CA 1.729 57.967 56.287 -0.083 0.000 0.927 180 K CB -0.165 32.305 32.500 -0.050 0.000 0.712 180 K HN 0.191 nan 8.250 nan 0.000 0.441 181 N N 1.059 119.652 118.700 -0.179 0.000 2.289 181 N HA -0.145 4.596 4.740 0.002 0.000 0.184 181 N C 1.423 176.771 175.510 -0.270 0.000 1.016 181 N CA 0.978 53.919 53.050 -0.182 0.000 0.872 181 N CB 0.035 38.438 38.487 -0.139 0.000 0.973 181 N HN 0.103 nan 8.380 nan 0.000 0.433 182 K N 1.434 121.567 120.400 -0.445 0.000 2.362 182 K HA -0.004 4.317 4.320 0.002 0.000 0.200 182 K C 0.080 176.519 176.600 -0.269 0.000 1.046 182 K CA 0.236 56.230 56.287 -0.488 0.000 0.952 182 K CB -0.437 31.592 32.500 -0.784 0.000 0.753 182 K HN 0.279 nan 8.250 nan 0.000 0.466 183 N N 0.351 118.939 118.700 -0.185 0.000 2.738 183 N HA -0.205 4.536 4.740 0.002 0.000 0.249 183 N C -1.149 174.309 175.510 -0.088 0.000 1.047 183 N CA 0.041 53.027 53.050 -0.107 0.000 0.707 183 N CB -0.956 37.476 38.487 -0.091 0.000 0.937 183 N HN 0.179 nan 8.380 nan 0.000 0.545 184 I N 1.089 121.611 120.570 -0.080 0.000 2.529 184 I HA 0.198 4.369 4.170 0.002 0.000 0.284 184 I C -1.673 174.473 176.117 0.049 0.000 1.082 184 I CA -1.676 59.561 61.300 -0.106 0.000 1.406 184 I CB 0.639 38.414 38.000 -0.376 0.000 1.405 184 I HN 0.080 nan 8.210 nan 0.000 0.548 185 P HA -0.051 nan 4.420 nan 0.000 0.263 185 P C 0.083 177.431 177.300 0.080 0.000 1.175 185 P CA 0.199 63.329 63.100 0.050 0.000 0.761 185 P CB 0.230 31.975 31.700 0.076 0.000 0.794 186 N N 2.002 120.678 118.700 -0.039 0.000 2.521 186 N HA -0.115 4.626 4.740 0.002 0.000 0.188 186 N C 0.503 175.967 175.510 -0.075 0.000 1.146 186 N CA -0.103 52.870 53.050 -0.128 0.000 0.893 186 N CB -0.423 37.941 38.487 -0.205 0.000 0.975 186 N HN 0.285 nan 8.380 nan 0.000 0.451 187 N N 0.072 118.746 118.700 -0.043 0.000 2.214 187 N HA 0.082 4.823 4.740 0.002 0.000 0.214 187 N C -0.833 174.602 175.510 -0.125 0.000 1.132 187 N CA -0.203 52.794 53.050 -0.087 0.000 0.856 187 N CB 0.198 38.658 38.487 -0.045 0.000 1.020 187 N HN 0.345 nan 8.380 nan 0.000 0.509 188 E N -0.104 120.064 120.200 -0.053 0.000 2.244 188 E HA 0.275 4.626 4.350 0.002 0.000 0.266 188 E C -1.092 175.478 176.600 -0.051 0.000 0.914 188 E CA -0.872 55.532 56.400 0.008 0.000 0.794 188 E CB 1.329 31.189 29.700 0.266 0.000 1.210 188 E HN 0.105 nan 8.360 nan 0.000 0.414 189 Y N 0.467 120.879 120.300 0.187 0.000 2.335 189 Y HA 0.246 4.796 4.550 0.001 0.000 0.331 189 Y C 0.056 176.057 175.900 0.168 0.000 1.094 189 Y CA -0.447 57.740 58.100 0.145 0.000 1.253 189 Y CB 0.836 39.350 38.460 0.090 0.000 1.203 189 Y HN 0.131 nan 8.280 nan 0.000 0.508 190 V N 6.081 126.118 119.914 0.205 0.000 2.409 190 V HA 0.360 4.480 4.120 0.002 0.000 0.290 190 V C -0.407 175.755 176.094 0.112 0.000 1.017 190 V CA -0.862 61.498 62.300 0.100 0.000 0.841 190 V CB 0.970 32.655 31.823 -0.230 0.000 1.003 190 V HN 0.586 nan 8.190 nan 0.000 0.426 191 L N 5.641 126.942 121.223 0.130 0.000 2.331 191 L HA 0.698 5.039 4.340 0.002 0.000 0.275 191 L C -0.936 175.980 176.870 0.077 0.000 1.022 191 L CA -0.734 54.166 54.840 0.101 0.000 0.812 191 L CB 2.072 44.188 42.059 0.095 0.000 1.257 191 L HN 0.429 nan 8.230 nan 0.000 0.435 192 I N 1.479 122.083 120.570 0.057 0.000 2.418 192 I HA 0.723 4.894 4.170 0.002 0.000 0.287 192 I C 0.297 176.449 176.117 0.058 0.000 1.008 192 I CA 0.027 61.343 61.300 0.028 0.000 1.104 192 I CB 1.932 39.914 38.000 -0.029 0.000 1.264 192 I HN 0.607 nan 8.210 nan 0.000 0.438 193 G N 2.663 111.506 108.800 0.070 0.000 2.660 193 G HA2 0.870 4.831 3.960 0.002 0.000 0.294 193 G HA3 0.870 4.831 3.960 0.002 0.000 0.294 193 G C -0.741 174.218 174.900 0.098 0.000 1.369 193 G CA -0.408 44.752 45.100 0.101 0.000 0.912 193 G HN 1.003 nan 8.290 nan 0.000 0.479 194 G N -0.408 108.460 108.800 0.113 0.000 2.357 194 G HA2 0.336 4.297 3.960 0.002 0.000 0.289 194 G HA3 0.336 4.297 3.960 0.002 0.000 0.289 194 G C -1.711 173.241 174.900 0.087 0.000 1.302 194 G CA -0.295 44.849 45.100 0.074 0.000 0.936 194 G HN 0.810 nan 8.290 nan 0.000 0.513 195 D N 1.060 121.458 120.400 -0.004 0.000 2.402 195 D HA 0.359 5.000 4.640 0.002 0.000 0.235 195 D C 1.750 178.146 176.300 0.161 0.000 1.226 195 D CA -0.471 53.524 54.000 -0.009 0.000 0.918 195 D CB 0.450 41.041 40.800 -0.348 0.000 1.043 195 D HN 0.266 nan 8.370 nan 0.000 0.506 196 M N 1.945 121.679 119.600 0.225 0.000 2.562 196 M HA -0.025 4.456 4.480 0.002 0.000 0.257 196 M C 0.658 177.050 176.300 0.154 0.000 1.099 196 M CA 0.219 55.630 55.300 0.186 0.000 1.099 196 M CB -0.802 31.892 32.600 0.157 0.000 1.427 196 M HN 0.412 nan 8.290 nan 0.000 0.489 197 N N 0.634 119.439 118.700 0.175 0.000 2.708 197 N HA -0.134 4.607 4.740 0.002 0.000 0.251 197 N C -0.934 174.637 175.510 0.102 0.000 1.123 197 N CA 0.365 53.480 53.050 0.107 0.000 0.739 197 N CB -1.214 37.313 38.487 0.068 0.000 1.113 197 N HN 0.190 nan 8.380 nan 0.000 0.561 198 V N 1.155 121.178 119.914 0.182 0.000 2.384 198 V HA 0.275 4.395 4.120 0.002 0.000 0.287 198 V C 0.453 176.733 176.094 0.310 0.000 1.020 198 V CA -0.912 61.491 62.300 0.172 0.000 0.850 198 V CB 1.877 33.743 31.823 0.071 0.000 0.987 198 V HN 0.132 nan 8.190 nan 0.000 0.436 199 N N 3.882 122.712 118.700 0.217 0.000 2.422 199 N HA 0.182 4.923 4.740 0.002 0.000 0.264 199 N C 0.708 176.316 175.510 0.164 0.000 1.063 199 N CA -0.019 53.152 53.050 0.202 0.000 0.959 199 N CB 1.268 39.819 38.487 0.106 0.000 1.087 199 N HN 0.699 nan 8.380 nan 0.000 0.483 200 K N 3.813 124.275 120.400 0.104 0.000 2.400 200 K HA 0.216 4.537 4.320 0.002 0.000 0.194 200 K C 0.227 176.630 176.600 -0.327 0.000 1.033 200 K CA 0.152 56.222 56.287 -0.362 0.000 1.021 200 K CB 0.191 32.308 32.500 -0.638 0.000 0.808 200 K HN 0.573 nan 8.250 nan 0.000 0.505 201 I N 3.650 124.147 120.570 -0.121 0.000 2.483 201 I HA -0.081 4.090 4.170 0.002 0.000 0.291 201 I C -0.416 175.658 176.117 -0.071 0.000 1.112 201 I CA 0.319 61.561 61.300 -0.097 0.000 1.350 201 I CB -0.020 37.969 38.000 -0.018 0.000 1.419 201 I HN 0.441 nan 8.210 nan 0.000 0.523 202 N N 4.794 123.433 118.700 -0.101 0.000 2.862 202 N HA -0.159 4.581 4.740 0.002 0.000 0.248 202 N C 0.215 175.691 175.510 -0.057 0.000 1.116 202 N CA 0.979 53.989 53.050 -0.067 0.000 0.727 202 N CB -0.815 37.653 38.487 -0.031 0.000 1.083 202 N HN 0.775 nan 8.380 nan 0.000 0.555 203 A N -0.771 121.982 122.820 -0.112 0.000 2.609 203 A HA 0.220 4.541 4.320 0.002 0.000 0.286 203 A C 1.376 178.904 177.584 -0.094 0.000 1.138 203 A CA -0.275 51.722 52.037 -0.065 0.000 0.960 203 A CB 0.431 19.419 19.000 -0.020 0.000 1.208 203 A HN 0.255 nan 8.150 nan 0.000 0.541 204 E N 0.526 120.636 120.200 -0.151 0.000 2.371 204 E HA -0.010 4.341 4.350 0.002 0.000 0.194 204 E C -0.142 176.512 176.600 0.091 0.000 1.012 204 E CA 0.223 56.604 56.400 -0.032 0.000 0.860 204 E CB 0.106 29.762 29.700 -0.073 0.000 0.811 204 E HN 0.443 nan 8.360 nan 0.000 0.502 205 N N 1.655 120.380 118.700 0.041 0.000 2.761 205 N HA 0.065 4.806 4.740 0.002 0.000 0.317 205 N C -0.834 174.705 175.510 0.048 0.000 1.546 205 N CA 0.049 53.125 53.050 0.043 0.000 1.015 205 N CB 0.395 38.892 38.487 0.017 0.000 1.343 205 N HN -0.011 nan 8.380 nan 0.000 0.504 206 N N 0.894 119.641 118.700 0.078 0.000 2.701 206 N HA 0.047 4.788 4.740 0.002 0.000 0.258 206 N C -0.160 175.402 175.510 0.086 0.000 1.262 206 N CA -0.201 52.890 53.050 0.067 0.000 0.780 206 N CB 0.488 39.011 38.487 0.059 0.000 1.380 206 N HN -0.046 nan 8.380 nan 0.000 0.548 207 N N 1.272 120.010 118.700 0.065 0.000 2.651 207 N HA -0.060 4.681 4.740 0.002 0.000 0.193 207 N C 0.012 175.552 175.510 0.050 0.000 1.149 207 N CA 1.139 54.223 53.050 0.057 0.000 0.933 207 N CB 0.293 38.801 38.487 0.035 0.000 0.974 207 N HN 0.456 nan 8.380 nan 0.000 0.448 208 D N -1.678 118.753 120.400 0.052 0.000 2.469 208 D HA 0.032 4.673 4.640 0.002 0.000 0.213 208 D C 0.054 176.385 176.300 0.051 0.000 1.135 208 D CA 0.066 54.090 54.000 0.041 0.000 0.834 208 D CB 0.219 41.037 40.800 0.030 0.000 1.009 208 D HN 0.257 nan 8.370 nan 0.000 0.507 209 S N 0.421 116.168 115.700 0.080 0.000 2.593 209 S HA 0.050 4.521 4.470 0.002 0.000 0.269 209 S C 1.285 175.942 174.600 0.094 0.000 1.334 209 S CA -0.496 57.763 58.200 0.098 0.000 1.015 209 S CB 2.374 65.662 63.200 0.148 0.000 0.912 209 S HN 0.101 nan 8.310 nan 0.000 0.541 210 E N 0.438 120.688 120.200 0.084 0.000 2.153 210 E HA -0.245 4.106 4.350 0.002 0.000 0.194 210 E C 1.614 178.248 176.600 0.057 0.000 0.988 210 E CA 1.226 57.655 56.400 0.050 0.000 0.811 210 E CB -0.329 29.395 29.700 0.041 0.000 0.746 210 E HN 0.862 nan 8.360 nan 0.000 0.466 211 Y N 0.659 120.968 120.300 0.014 0.000 2.165 211 Y HA -0.226 4.325 4.550 0.001 0.000 0.286 211 Y C 2.024 177.985 175.900 0.102 0.000 1.155 211 Y CA 1.838 59.956 58.100 0.031 0.000 1.164 211 Y CB -0.586 37.934 38.460 0.099 0.000 0.978 211 Y HN 0.137 nan 8.280 nan 0.000 0.513 212 A N -0.705 122.148 122.820 0.056 0.000 1.898 212 A HA -0.146 4.175 4.320 0.002 0.000 0.216 212 A C 2.413 179.991 177.584 -0.011 0.000 1.181 212 A CA 1.866 53.915 52.037 0.020 0.000 0.620 212 A CB -1.155 17.897 19.000 0.087 0.000 0.819 212 A HN 0.482 nan 8.150 nan 0.000 0.442 213 S N -0.718 114.963 115.700 -0.031 0.000 2.399 213 S HA -0.197 4.274 4.470 0.002 0.000 0.231 213 S C 1.962 176.489 174.600 -0.122 0.000 1.022 213 S CA 1.586 59.754 58.200 -0.054 0.000 0.983 213 S CB -0.428 62.746 63.200 -0.044 0.000 0.803 213 S HN 0.652 nan 8.310 nan 0.000 0.480 214 M N 0.513 119.972 119.600 -0.234 0.000 2.082 214 M HA -0.180 4.301 4.480 0.002 0.000 0.258 214 M C 1.406 177.449 176.300 -0.429 0.000 1.069 214 M CA 1.858 56.918 55.300 -0.400 0.000 1.102 214 M CB -0.300 31.907 32.600 -0.655 0.000 1.336 214 M HN 0.283 nan 8.290 nan 0.000 0.404 215 F N 0.476 120.271 119.950 -0.258 0.000 2.234 215 F HA -0.123 4.404 4.527 0.001 0.000 0.299 215 F C 2.226 177.947 175.800 -0.131 0.000 1.087 215 F CA 1.323 59.203 58.000 -0.200 0.000 1.340 215 F CB -0.489 38.372 39.000 -0.230 0.000 1.031 215 F HN 0.134 nan 8.300 nan 0.000 0.500 216 K N -0.390 120.030 120.400 0.034 0.000 2.007 216 K HA -0.083 4.238 4.320 0.002 0.000 0.206 216 K C 2.032 178.617 176.600 -0.026 0.000 1.047 216 K CA 1.804 58.095 56.287 0.006 0.000 0.937 216 K CB -0.692 31.805 32.500 -0.005 0.000 0.718 216 K HN 0.108 nan 8.250 nan 0.000 0.438 217 T N 2.011 116.528 114.554 -0.060 0.000 2.720 217 T HA -0.093 4.258 4.350 0.002 0.000 0.268 217 T C 1.722 176.380 174.700 -0.070 0.000 1.037 217 T CA 1.127 63.185 62.100 -0.070 0.000 1.144 217 T CB -0.088 68.722 68.868 -0.096 0.000 0.864 217 T HN 0.106 nan 8.240 nan 0.000 0.444 218 L N 0.702 121.872 121.223 -0.089 0.000 2.558 218 L HA 0.229 4.570 4.340 0.002 0.000 0.225 218 L C 0.789 177.645 176.870 -0.023 0.000 1.128 218 L CA -0.108 54.687 54.840 -0.075 0.000 0.868 218 L CB -0.481 41.508 42.059 -0.116 0.000 1.006 218 L HN 0.277 nan 8.230 nan 0.000 0.454 219 N N 0.686 119.383 118.700 -0.004 0.000 2.714 219 N HA -0.187 4.554 4.740 0.002 0.000 0.253 219 N C -0.477 175.066 175.510 0.054 0.000 1.024 219 N CA 0.716 53.781 53.050 0.024 0.000 0.726 219 N CB -0.510 37.984 38.487 0.012 0.000 0.908 219 N HN 0.422 nan 8.380 nan 0.000 0.542 220 A N -0.212 122.667 122.820 0.098 0.000 2.350 220 A HA 0.804 5.125 4.320 0.002 0.000 0.318 220 A C 0.385 178.093 177.584 0.207 0.000 1.132 220 A CA 0.049 52.176 52.037 0.150 0.000 0.811 220 A CB 1.069 20.156 19.000 0.146 0.000 1.313 220 A HN 0.789 nan 8.150 nan 0.000 0.454 221 S N -0.353 115.428 115.700 0.135 0.000 2.672 221 S HA 0.600 5.071 4.470 0.002 0.000 0.276 221 S C -0.259 174.278 174.600 -0.105 0.000 1.207 221 S CA -0.605 57.592 58.200 -0.006 0.000 1.002 221 S CB 1.142 64.332 63.200 -0.016 0.000 0.998 221 S HN 0.775 nan 8.310 nan 0.000 0.542 222 V N 3.721 123.394 119.914 -0.402 0.000 2.406 222 V HA 0.408 4.529 4.120 0.002 0.000 0.272 222 V C -1.532 174.376 176.094 -0.311 0.000 1.043 222 V CA -1.405 60.547 62.300 -0.579 0.000 0.915 222 V CB 0.586 31.994 31.823 -0.692 0.000 0.988 222 V HN 0.873 nan 8.190 nan 0.000 0.466 223 P HA 0.299 nan 4.420 nan 0.000 0.276 223 P C -0.440 176.487 177.300 -0.622 0.000 1.261 223 P CA -0.492 62.380 63.100 -0.381 0.000 0.800 223 P CB 0.906 32.453 31.700 -0.255 0.000 1.066 224 S N 0.081 115.497 115.700 -0.473 0.000 2.523 224 S HA 0.276 4.747 4.470 0.002 0.000 0.275 224 S C -0.468 173.942 174.600 -0.317 0.000 1.281 224 S CA -0.099 57.902 58.200 -0.333 0.000 1.050 224 S CB -0.371 62.727 63.200 -0.170 0.000 0.937 224 S HN 0.254 nan 8.310 nan 0.000 0.492 225 Y N 1.880 122.200 120.300 0.033 0.000 2.328 225 Y HA 0.482 5.033 4.550 0.001 0.000 0.337 225 Y C 1.204 177.141 175.900 0.063 0.000 1.008 225 Y CA -0.641 57.490 58.100 0.052 0.000 1.129 225 Y CB 1.345 39.803 38.460 -0.002 0.000 1.185 225 Y HN 0.676 nan 8.280 nan 0.000 0.476 226 T N -0.467 114.235 114.554 0.247 0.000 2.838 226 T HA 0.859 5.210 4.350 0.002 0.000 0.292 226 T C 0.286 175.085 174.700 0.164 0.000 1.113 226 T CA -0.310 61.892 62.100 0.171 0.000 1.008 226 T CB 1.565 70.516 68.868 0.138 0.000 1.259 226 T HN 1.221 nan 8.240 nan 0.000 0.520 227 G N 0.985 109.858 108.800 0.122 0.000 2.553 227 G HA2 -0.110 3.851 3.960 0.002 0.000 0.242 227 G HA3 -0.110 3.851 3.960 0.002 0.000 0.242 227 G C -0.268 174.716 174.900 0.139 0.000 1.277 227 G CA 0.334 45.500 45.100 0.110 0.000 0.910 227 G HN 1.401 nan 8.290 nan 0.000 0.576 228 H N 0.657 119.733 119.070 0.010 0.000 2.822 228 H HA 0.431 4.988 4.556 0.001 0.000 0.373 228 H C 2.143 177.524 175.328 0.087 0.000 1.223 228 H CA 1.554 57.607 56.048 0.009 0.000 1.436 228 H CB 0.754 30.475 29.762 -0.069 0.000 1.439 228 H HN 0.918 nan 8.280 nan 0.000 0.618 229 T N 0.365 114.602 114.554 -0.529 0.000 3.107 229 T HA 0.553 4.904 4.350 0.002 0.000 0.249 229 T C 0.292 174.888 174.700 -0.172 0.000 1.096 229 T CA 0.101 62.035 62.100 -0.278 0.000 1.012 229 T CB -0.081 68.650 68.868 -0.228 0.000 0.977 229 T HN 0.636 nan 8.240 nan 0.000 0.527 230 A N 0.785 123.401 122.820 -0.341 0.000 2.574 230 A HA 0.645 4.966 4.320 0.002 0.000 0.297 230 A C 0.772 178.328 177.584 -0.047 0.000 1.062 230 A CA -0.195 51.780 52.037 -0.102 0.000 0.686 230 A CB 1.066 20.022 19.000 -0.072 0.000 1.285 230 A HN 0.225 nan 8.150 nan 0.000 0.403 231 T N -3.127 111.296 114.554 -0.220 0.000 3.022 231 T HA 0.175 4.526 4.350 0.002 0.000 0.250 231 T C -0.043 174.596 174.700 -0.102 0.000 1.060 231 T CA 0.628 62.650 62.100 -0.131 0.000 1.013 231 T CB -0.036 68.640 68.868 -0.320 0.000 0.982 231 T HN 0.855 nan 8.240 nan 0.000 0.508 232 W N 2.442 123.523 121.300 -0.364 0.000 2.516 232 W HA 0.582 5.242 4.660 0.001 0.000 0.293 232 W C -2.039 174.287 176.519 -0.321 0.000 1.006 232 W CA -1.358 55.663 57.345 -0.541 0.000 1.483 232 W CB 1.036 30.109 29.460 -0.645 0.000 1.316 232 W HN -0.082 nan 8.180 nan 0.000 0.411 233 D N 3.673 123.719 120.400 -0.589 0.000 2.464 233 D HA 0.362 5.003 4.640 0.002 0.000 0.243 233 D C 0.871 176.879 176.300 -0.487 0.000 1.104 233 D CA 0.010 53.780 54.000 -0.384 0.000 0.883 233 D CB 1.596 42.419 40.800 0.039 0.000 1.050 233 D HN 0.400 nan 8.370 nan 0.000 0.524 234 A N 2.543 125.014 122.820 -0.581 0.000 2.239 234 A HA -0.050 4.271 4.320 0.002 0.000 0.209 234 A C 1.776 179.251 177.584 -0.183 0.000 1.171 234 A CA 1.396 53.180 52.037 -0.421 0.000 0.768 234 A CB -0.374 18.377 19.000 -0.415 0.000 0.790 234 A HN 0.555 nan 8.150 nan 0.000 0.478 235 T N -4.503 109.978 114.554 -0.122 0.000 3.057 235 T HA 0.006 4.356 4.350 0.002 0.000 0.254 235 T C 1.411 176.110 174.700 -0.002 0.000 1.094 235 T CA 1.567 63.645 62.100 -0.037 0.000 1.088 235 T CB -0.192 68.674 68.868 -0.004 0.000 0.934 235 T HN 0.510 nan 8.240 nan 0.000 0.497 236 T N -2.083 112.475 114.554 0.006 0.000 2.966 236 T HA 0.273 4.624 4.350 0.002 0.000 0.254 236 T C 0.495 175.238 174.700 0.071 0.000 0.961 236 T CA -0.465 61.666 62.100 0.052 0.000 0.915 236 T CB -0.202 68.718 68.868 0.086 0.000 1.186 236 T HN 0.274 nan 8.240 nan 0.000 0.505 237 N N 2.224 120.900 118.700 -0.039 0.000 2.434 237 N HA 0.190 4.931 4.740 0.002 0.000 0.272 237 N C 1.348 176.840 175.510 -0.031 0.000 1.040 237 N CA 0.501 53.494 53.050 -0.094 0.000 0.956 237 N CB 2.045 40.267 38.487 -0.442 0.000 1.108 237 N HN 0.374 nan 8.380 nan 0.000 0.481 238 S N 4.018 119.768 115.700 0.084 0.000 2.402 238 S HA -0.076 4.395 4.470 0.002 0.000 0.229 238 S C 1.890 176.692 174.600 0.336 0.000 1.021 238 S CA 0.583 58.910 58.200 0.211 0.000 0.974 238 S CB -0.184 63.178 63.200 0.270 0.000 0.800 238 S HN 0.660 nan 8.310 nan 0.000 0.484 239 I N 1.847 122.505 120.570 0.147 0.000 2.333 239 I HA 0.016 4.187 4.170 0.002 0.000 0.246 239 I C 3.034 179.158 176.117 0.011 0.000 1.106 239 I CA 0.939 62.246 61.300 0.013 0.000 1.411 239 I CB -0.582 37.246 38.000 -0.288 0.000 1.082 239 I HN 0.403 nan 8.210 nan 0.000 0.420 240 A N 0.797 123.520 122.820 -0.161 0.000 1.969 240 A HA -0.234 4.087 4.320 0.002 0.000 0.218 240 A C 2.348 179.884 177.584 -0.080 0.000 1.169 240 A CA 1.646 53.538 52.037 -0.242 0.000 0.635 240 A CB -0.470 18.047 19.000 -0.806 0.000 0.810 240 A HN 0.342 nan 8.150 nan 0.000 0.445 241 K N -1.740 118.645 120.400 -0.025 0.000 2.097 241 K HA -0.202 4.119 4.320 0.002 0.000 0.206 241 K C 1.857 178.547 176.600 0.151 0.000 1.049 241 K CA 1.698 58.010 56.287 0.042 0.000 0.933 241 K CB -0.357 32.182 32.500 0.065 0.000 0.717 241 K HN 0.533 nan 8.250 nan 0.000 0.442 242 Y N 1.387 121.792 120.300 0.175 0.000 2.184 242 Y HA -0.094 4.457 4.550 0.002 0.000 0.290 242 Y C 1.388 177.393 175.900 0.175 0.000 1.129 242 Y CA 2.092 60.335 58.100 0.239 0.000 1.144 242 Y CB -0.205 38.520 38.460 0.440 0.000 0.995 242 Y HN 0.213 nan 8.280 nan 0.000 0.513 243 N N -1.515 117.289 118.700 0.172 0.000 2.250 243 N HA -0.052 4.689 4.740 0.002 0.000 0.181 243 N C -0.609 174.672 175.510 -0.382 0.000 1.017 243 N CA 0.770 53.805 53.050 -0.025 0.000 0.866 243 N CB 0.040 38.730 38.487 0.338 0.000 0.985 243 N HN 0.127 nan 8.380 nan 0.000 0.429 244 F N -0.739 119.236 119.950 0.041 0.000 2.646 244 F HA 0.368 4.896 4.527 0.001 0.000 0.336 244 F C -2.124 173.647 175.800 -0.048 0.000 1.437 244 F CA -1.922 56.105 58.000 0.045 0.000 1.142 244 F CB 1.684 40.810 39.000 0.210 0.000 1.530 244 F HN -0.186 nan 8.300 nan 0.000 0.591 245 P HA -0.170 nan 4.420 nan 0.000 0.216 245 P C 0.565 177.880 177.300 0.026 0.000 1.157 245 P CA 1.747 64.859 63.100 0.019 0.000 0.880 245 P CB 0.293 31.990 31.700 -0.005 0.000 0.791 246 D N -2.275 118.157 120.400 0.054 0.000 2.350 246 D HA 0.038 4.679 4.640 0.002 0.000 0.213 246 D C 0.142 176.489 176.300 0.080 0.000 1.031 246 D CA 0.286 54.319 54.000 0.055 0.000 0.861 246 D CB -0.243 40.588 40.800 0.052 0.000 0.926 246 D HN 0.010 nan 8.370 nan 0.000 0.520 247 S N 2.676 118.455 115.700 0.131 0.000 2.516 247 S HA 0.148 4.619 4.470 0.002 0.000 0.282 247 S C -2.099 172.538 174.600 0.062 0.000 1.286 247 S CA -1.040 57.256 58.200 0.160 0.000 1.066 247 S CB 0.627 64.022 63.200 0.324 0.000 0.884 247 S HN 0.154 nan 8.310 nan 0.000 0.491 248 P HA 0.167 nan 4.420 nan 0.000 0.271 248 P C -0.483 176.842 177.300 0.042 0.000 1.218 248 P CA -0.416 62.707 63.100 0.039 0.000 0.780 248 P CB 0.432 32.161 31.700 0.048 0.000 0.901 249 A N 3.144 125.959 122.820 -0.008 0.000 2.561 249 A HA 0.067 4.388 4.320 0.002 0.000 0.234 249 A C 0.369 178.002 177.584 0.082 0.000 1.055 249 A CA 0.393 52.423 52.037 -0.011 0.000 0.756 249 A CB -0.387 18.598 19.000 -0.025 0.000 0.986 249 A HN 0.610 nan 8.150 nan 0.000 0.505 250 E N -0.718 119.576 120.200 0.157 0.000 2.336 250 E HA 0.428 4.779 4.350 0.002 0.000 0.267 250 E C -1.817 174.856 176.600 0.121 0.000 0.906 250 E CA -0.468 56.030 56.400 0.163 0.000 0.781 250 E CB 2.136 31.960 29.700 0.207 0.000 1.261 250 E HN 0.628 nan 8.360 nan 0.000 0.436 251 Y N 2.454 122.746 120.300 -0.014 0.000 2.575 251 Y HA 0.299 4.850 4.550 0.002 0.000 0.326 251 Y C -0.174 175.691 175.900 -0.058 0.000 0.979 251 Y CA -0.180 57.866 58.100 -0.090 0.000 1.286 251 Y CB 0.289 38.639 38.460 -0.184 0.000 1.093 251 Y HN 0.446 nan 8.280 nan 0.000 0.501 252 L N 3.316 124.497 121.223 -0.070 0.000 2.817 252 L HA 0.352 4.693 4.340 0.002 0.000 0.248 252 L C -0.634 176.249 176.870 0.021 0.000 1.133 252 L CA 0.037 54.938 54.840 0.101 0.000 0.935 252 L CB 0.482 42.613 42.059 0.120 0.000 1.266 252 L HN 0.485 nan 8.230 nan 0.000 0.535 253 D N -0.415 119.787 120.400 -0.330 0.000 2.217 253 D HA 0.539 5.180 4.640 0.002 0.000 0.243 253 D C -1.131 174.963 176.300 -0.344 0.000 1.054 253 D CA 0.006 53.892 54.000 -0.191 0.000 0.838 253 D CB 1.280 42.015 40.800 -0.108 0.000 1.162 253 D HN -0.134 nan 8.370 nan 0.000 0.472 254 Y N 0.541 120.935 120.300 0.157 0.000 2.615 254 Y HA 0.601 5.152 4.550 0.001 0.000 0.341 254 Y C -0.519 175.465 175.900 0.140 0.000 1.089 254 Y CA -1.154 57.078 58.100 0.219 0.000 1.049 254 Y CB 1.622 40.228 38.460 0.243 0.000 1.296 254 Y HN 0.186 nan 8.280 nan 0.000 0.470 255 I N 4.091 124.858 120.570 0.328 0.000 2.540 255 I HA 0.416 4.587 4.170 0.002 0.000 0.280 255 I C -1.087 175.143 176.117 0.188 0.000 1.083 255 I CA -0.401 61.015 61.300 0.194 0.000 1.080 255 I CB 1.035 39.114 38.000 0.132 0.000 1.205 255 I HN 0.510 nan 8.210 nan 0.000 0.459 256 I N 2.123 122.789 120.570 0.160 0.000 2.957 256 I HA 0.979 5.150 4.170 0.002 0.000 0.310 256 I C -0.401 175.785 176.117 0.114 0.000 1.063 256 I CA -0.799 60.594 61.300 0.155 0.000 1.033 256 I CB 2.231 40.352 38.000 0.200 0.000 1.230 256 I HN 0.448 nan 8.210 nan 0.000 0.447 257 A N 2.414 125.304 122.820 0.118 0.000 2.325 257 A HA 0.609 4.930 4.320 0.002 0.000 0.333 257 A C -0.137 177.517 177.584 0.117 0.000 1.155 257 A CA -0.559 51.551 52.037 0.123 0.000 0.814 257 A CB 1.358 20.447 19.000 0.150 0.000 1.206 257 A HN 0.796 nan 8.150 nan 0.000 0.482 258 S N 0.338 116.106 115.700 0.113 0.000 2.548 258 S HA 0.173 4.644 4.470 0.002 0.000 0.277 258 S C 0.816 175.501 174.600 0.142 0.000 1.315 258 S CA -0.246 58.028 58.200 0.124 0.000 1.050 258 S CB 0.324 63.610 63.200 0.142 0.000 0.918 258 S HN 0.602 nan 8.310 nan 0.000 0.497 259 K N 2.561 123.021 120.400 0.101 0.000 2.418 259 K HA 0.072 4.393 4.320 0.002 0.000 0.195 259 K C 0.475 177.088 176.600 0.023 0.000 1.035 259 K CA 0.436 56.758 56.287 0.058 0.000 1.003 259 K CB 0.125 32.644 32.500 0.032 0.000 0.793 259 K HN 0.555 nan 8.250 nan 0.000 0.494 260 D N 0.292 120.715 120.400 0.039 0.000 2.349 260 D HA 0.012 4.653 4.640 0.002 0.000 0.224 260 D C 0.197 176.236 176.300 -0.435 0.000 1.029 260 D CA 0.806 54.720 54.000 -0.142 0.000 0.879 260 D CB 0.251 40.969 40.800 -0.137 0.000 0.906 260 D HN 0.282 nan 8.370 nan 0.000 0.528 261 H N -0.865 118.174 119.070 -0.051 0.000 3.471 261 H HA 0.570 5.127 4.556 0.002 0.000 0.318 261 H C -0.272 174.988 175.328 -0.114 0.000 1.676 261 H CA -0.837 55.162 56.048 -0.080 0.000 1.293 261 H CB 0.186 29.906 29.762 -0.071 0.000 1.738 261 H HN -0.176 nan 8.280 nan 0.000 0.690 262 A N 0.824 123.591 122.820 -0.089 0.000 2.553 262 A HA 0.057 4.377 4.320 0.002 0.000 0.258 262 A C -0.516 176.990 177.584 -0.131 0.000 1.069 262 A CA 0.028 51.858 52.037 -0.344 0.000 0.767 262 A CB -1.116 17.236 19.000 -1.079 0.000 0.997 262 A HN 0.581 nan 8.150 nan 0.000 0.512 263 N N 3.471 122.171 118.700 -0.001 0.000 2.414 263 N HA 0.454 5.195 4.740 0.002 0.000 0.256 263 N C -2.766 172.885 175.510 0.235 0.000 1.029 263 N CA -0.904 52.215 53.050 0.116 0.000 0.948 263 N CB 0.742 39.264 38.487 0.059 0.000 1.102 263 N HN 0.403 nan 8.380 nan 0.000 0.496 264 P HA 0.056 nan 4.420 nan 0.000 0.271 264 P C 0.448 177.836 177.300 0.147 0.000 1.216 264 P CA -0.236 63.017 63.100 0.255 0.000 0.771 264 P CB 0.770 32.534 31.700 0.107 0.000 0.864 265 S N 1.994 117.784 115.700 0.151 0.000 2.423 265 S HA -0.107 4.364 4.470 0.002 0.000 0.231 265 S C 0.268 174.975 174.600 0.179 0.000 1.014 265 S CA 0.760 59.040 58.200 0.132 0.000 0.965 265 S CB -0.573 62.698 63.200 0.118 0.000 0.785 265 S HN 0.568 nan 8.310 nan 0.000 0.495 266 Y N -0.324 119.984 120.300 0.013 0.000 2.442 266 Y HA 0.667 5.218 4.550 0.001 0.000 0.330 266 Y C -1.622 174.269 175.900 -0.015 0.000 1.100 266 Y CA -1.528 56.569 58.100 -0.005 0.000 1.034 266 Y CB 1.520 39.975 38.460 -0.009 0.000 1.285 266 Y HN 0.207 nan 8.280 nan 0.000 0.440 267 I N 6.113 126.251 120.570 -0.721 0.000 2.571 267 I HA 0.394 4.565 4.170 0.002 0.000 0.286 267 I C -1.762 173.947 176.117 -0.681 0.000 1.134 267 I CA -0.293 60.696 61.300 -0.519 0.000 1.052 267 I CB 1.397 39.270 38.000 -0.212 0.000 1.237 267 I HN 0.835 nan 8.210 nan 0.000 0.435 268 E N 6.623 126.507 120.200 -0.527 0.000 2.212 268 E HA 0.438 4.788 4.350 0.002 0.000 0.270 268 E C -1.238 175.312 176.600 -0.084 0.000 0.956 268 E CA -0.751 55.468 56.400 -0.301 0.000 0.825 268 E CB 1.715 31.364 29.700 -0.085 0.000 1.167 268 E HN 0.674 nan 8.360 nan 0.000 0.400 269 N N 3.297 121.995 118.700 -0.004 0.000 2.531 269 N HA 0.155 4.896 4.740 0.002 0.000 0.268 269 N C -1.427 174.205 175.510 0.204 0.000 1.023 269 N CA -0.392 52.742 53.050 0.141 0.000 0.896 269 N CB 1.462 40.121 38.487 0.286 0.000 1.233 269 N HN 0.271 nan 8.380 nan 0.000 0.512 270 K N 2.855 123.344 120.400 0.147 0.000 2.274 270 K HA 0.357 4.678 4.320 0.002 0.000 0.262 270 K C -0.926 175.734 176.600 0.100 0.000 0.961 270 K CA -0.524 55.844 56.287 0.136 0.000 0.833 270 K CB 1.293 33.853 32.500 0.100 0.000 1.102 270 K HN 0.126 nan 8.250 nan 0.000 0.436 271 V N 6.257 126.235 119.914 0.108 0.000 2.432 271 V HA 0.279 4.400 4.120 0.002 0.000 0.275 271 V C 0.187 176.275 176.094 -0.009 0.000 1.043 271 V CA -0.637 61.690 62.300 0.044 0.000 0.925 271 V CB 0.855 32.720 31.823 0.070 0.000 0.985 271 V HN 0.690 nan 8.190 nan 0.000 0.466 272 L N 4.457 125.619 121.223 -0.102 0.000 2.358 272 L HA 0.568 4.909 4.340 0.002 0.000 0.268 272 L C 0.230 176.842 176.870 -0.430 0.000 1.032 272 L CA -0.554 54.172 54.840 -0.190 0.000 0.805 272 L CB 1.259 43.220 42.059 -0.164 0.000 1.253 272 L HN 0.569 nan 8.230 nan 0.000 0.452 273 Q N 1.805 121.309 119.800 -0.493 0.000 2.656 273 Q HA 0.262 4.603 4.340 0.002 0.000 0.389 273 Q C -2.366 173.401 176.000 -0.388 0.000 0.883 273 Q CA -1.542 53.770 55.803 -0.818 0.000 1.056 273 Q CB 0.926 29.148 28.738 -0.860 0.000 1.391 273 Q HN 0.375 nan 8.270 nan 0.000 0.399 274 P HA 0.113 nan 4.420 nan 0.000 0.271 274 P C -0.602 176.791 177.300 0.156 0.000 1.216 274 P CA -0.174 62.913 63.100 -0.022 0.000 0.776 274 P CB 1.116 32.729 31.700 -0.145 0.000 0.881 275 K N 1.432 121.938 120.400 0.177 0.000 2.221 275 K HA 0.369 4.690 4.320 0.002 0.000 0.258 275 K C 0.457 177.071 176.600 0.024 0.000 0.944 275 K CA -0.514 55.829 56.287 0.093 0.000 0.823 275 K CB 2.031 34.559 32.500 0.047 0.000 1.113 275 K HN 0.600 nan 8.250 nan 0.000 0.431 276 S N 1.910 117.402 115.700 -0.346 0.000 2.672 276 S HA 0.591 5.062 4.470 0.002 0.000 0.276 276 S C -2.411 172.157 174.600 -0.053 0.000 1.207 276 S CA -1.242 56.654 58.200 -0.507 0.000 1.002 276 S CB 1.008 63.596 63.200 -1.020 0.000 0.998 276 S HN 0.200 nan 8.310 nan 0.000 0.542 277 P HA 0.166 nan 4.420 nan 0.000 0.270 277 P C -0.538 176.857 177.300 0.158 0.000 1.223 277 P CA -0.294 62.868 63.100 0.104 0.000 0.785 277 P CB 0.263 32.037 31.700 0.123 0.000 0.923 278 Q N 1.278 121.139 119.800 0.103 0.000 2.364 278 Q HA 0.132 4.473 4.340 0.002 0.000 0.267 278 Q C -0.549 175.561 176.000 0.183 0.000 0.999 278 Q CA 0.577 56.417 55.803 0.061 0.000 0.886 278 Q CB 0.469 29.197 28.738 -0.016 0.000 1.243 278 Q HN 0.537 nan 8.270 nan 0.000 0.415 279 W N 0.812 122.154 121.300 0.069 0.000 3.032 279 W HA 0.576 5.237 4.660 0.002 0.000 0.335 279 W C -1.368 175.220 176.519 0.116 0.000 1.154 279 W CA -0.971 56.425 57.345 0.086 0.000 1.204 279 W CB 0.703 30.222 29.460 0.098 0.000 1.416 279 W HN 0.323 nan 8.180 nan 0.000 0.521 280 T N 2.264 116.977 114.554 0.265 0.000 2.893 280 T HA 0.617 4.967 4.350 0.002 0.000 0.291 280 T C -0.242 174.595 174.700 0.228 0.000 1.028 280 T CA -0.483 61.695 62.100 0.130 0.000 0.995 280 T CB 2.252 71.146 68.868 0.043 0.000 1.051 280 T HN 0.600 nan 8.240 nan 0.000 0.470 281 V N -0.543 119.476 119.914 0.175 0.000 3.114 281 V HA 0.901 5.022 4.120 0.002 0.000 0.308 281 V C -0.743 175.395 176.094 0.074 0.000 1.168 281 V CA -0.844 61.538 62.300 0.137 0.000 1.015 281 V CB 2.095 34.017 31.823 0.164 0.000 1.050 281 V HN 0.814 nan 8.190 nan 0.000 0.433 282 T N 2.113 116.664 114.554 -0.004 0.000 2.807 282 T HA 0.685 5.036 4.350 0.002 0.000 0.279 282 T C -0.350 174.262 174.700 -0.147 0.000 0.993 282 T CA -0.346 61.745 62.100 -0.015 0.000 0.970 282 T CB 1.444 70.275 68.868 -0.062 0.000 0.950 282 T HN 0.880 nan 8.240 nan 0.000 0.441 283 S N 2.921 118.568 115.700 -0.088 0.000 2.756 283 S HA 0.353 4.823 4.470 0.002 0.000 0.303 283 S C -0.771 173.803 174.600 -0.044 0.000 1.135 283 S CA -0.778 57.143 58.200 -0.466 0.000 1.066 283 S CB 0.430 63.159 63.200 -0.785 0.000 1.008 283 S HN 0.825 nan 8.310 nan 0.000 0.482 284 W N 3.642 125.033 121.300 0.151 0.000 5.432 284 W HA -0.234 4.427 4.660 0.002 0.000 0.413 284 W C -0.497 176.328 176.519 0.510 0.000 1.618 284 W CA -0.106 57.436 57.345 0.328 0.000 0.942 284 W CB -2.798 26.809 29.460 0.246 0.000 2.830 284 W HN 0.946 nan 8.180 nan 0.000 1.362 285 F N -2.772 117.271 119.950 0.155 0.000 2.935 285 F HA -0.316 4.213 4.527 0.002 0.000 0.317 285 F C 1.178 177.030 175.800 0.086 0.000 0.699 285 F CA 1.973 60.034 58.000 0.102 0.000 1.127 285 F CB -1.752 37.309 39.000 0.101 0.000 1.491 285 F HN 0.221 nan 8.300 nan 0.000 0.337 286 Q N 0.258 120.226 119.800 0.281 0.000 2.333 286 Q HA 0.505 4.846 4.340 0.002 0.000 0.267 286 Q C -0.163 175.859 176.000 0.037 0.000 1.012 286 Q CA -0.927 54.948 55.803 0.120 0.000 0.824 286 Q CB 2.170 30.991 28.738 0.138 0.000 1.290 286 Q HN 0.150 nan 8.270 nan 0.000 0.449 287 K N 1.971 122.288 120.400 -0.139 0.000 2.174 287 K HA 0.410 4.730 4.320 0.002 0.000 0.275 287 K C -1.198 175.199 176.600 -0.338 0.000 1.015 287 K CA -0.263 55.959 56.287 -0.108 0.000 0.933 287 K CB 0.782 33.225 32.500 -0.095 0.000 1.025 287 K HN 0.435 nan 8.250 nan 0.000 0.463 288 Y N -0.029 120.174 120.300 -0.160 0.000 2.406 288 Y HA 0.266 4.817 4.550 0.002 0.000 0.340 288 Y C -0.080 175.586 175.900 -0.389 0.000 0.975 288 Y CA -0.833 57.089 58.100 -0.297 0.000 1.056 288 Y CB 2.362 40.651 38.460 -0.285 0.000 1.210 288 Y HN 0.429 nan 8.280 nan 0.000 0.448 289 T N 3.235 117.515 114.554 -0.456 0.000 2.829 289 T HA 0.653 5.004 4.350 0.002 0.000 0.280 289 T C -1.319 172.874 174.700 -0.845 0.000 0.999 289 T CA -0.772 61.026 62.100 -0.504 0.000 0.983 289 T CB 0.725 69.403 68.868 -0.316 0.000 0.968 289 T HN 0.385 nan 8.240 nan 0.000 0.446 290 Y N 1.451 121.271 120.300 -0.801 0.000 2.609 290 Y HA 0.483 5.034 4.550 0.002 0.000 0.342 290 Y C 0.695 176.227 175.900 -0.614 0.000 1.058 290 Y CA -1.241 56.432 58.100 -0.711 0.000 1.055 290 Y CB 1.534 39.473 38.460 -0.868 0.000 1.292 290 Y HN 0.646 nan 8.280 nan 0.000 0.476 291 N N -0.425 118.257 118.700 -0.031 0.000 2.536 291 N HA 0.146 4.887 4.740 0.002 0.000 0.286 291 N C -1.496 174.090 175.510 0.125 0.000 1.577 291 N CA -0.179 52.901 53.050 0.049 0.000 0.883 291 N CB 0.485 38.972 38.487 -0.001 0.000 1.390 291 N HN 0.560 nan 8.380 nan 0.000 0.491 292 D N -0.029 120.550 120.400 0.299 0.000 2.457 292 D HA 0.226 4.867 4.640 0.002 0.000 0.240 292 D C 0.199 176.664 176.300 0.275 0.000 1.041 292 D CA -0.458 53.683 54.000 0.235 0.000 0.861 292 D CB 1.657 42.598 40.800 0.234 0.000 1.394 292 D HN -0.001 nan 8.370 nan 0.000 0.473 293 Y N 0.383 120.856 120.300 0.287 0.000 2.457 293 Y HA 0.029 4.580 4.550 0.002 0.000 0.292 293 Y C 1.435 177.388 175.900 0.089 0.000 1.125 293 Y CA 0.460 58.673 58.100 0.189 0.000 1.254 293 Y CB 0.632 39.252 38.460 0.266 0.000 1.012 293 Y HN 0.167 nan 8.280 nan 0.000 0.555 294 S N -1.147 114.689 115.700 0.227 0.000 2.615 294 S HA 0.090 4.561 4.470 0.002 0.000 0.268 294 S C -0.446 174.116 174.600 -0.064 0.000 1.146 294 S CA -0.405 57.842 58.200 0.077 0.000 0.818 294 S CB 0.586 63.808 63.200 0.036 0.000 1.111 294 S HN 0.318 nan 8.310 nan 0.000 0.465 295 D N 0.514 120.763 120.400 -0.250 0.000 2.347 295 D HA 0.022 4.663 4.640 0.002 0.000 0.213 295 D C 0.269 176.443 176.300 -0.210 0.000 0.985 295 D CA 0.709 54.520 54.000 -0.314 0.000 0.879 295 D CB -0.269 40.262 40.800 -0.449 0.000 0.919 295 D HN 0.545 nan 8.370 nan 0.000 0.526 296 H N -0.679 118.342 119.070 -0.083 0.000 2.533 296 H HA 0.275 4.832 4.556 0.002 0.000 0.343 296 H C -0.634 174.737 175.328 0.073 0.000 1.160 296 H CA -0.616 55.430 56.048 -0.003 0.000 1.218 296 H CB 1.372 31.185 29.762 0.085 0.000 1.566 296 H HN 0.001 nan 8.280 nan 0.000 0.522 297 Y N 1.840 122.232 120.300 0.153 0.000 2.376 297 Y HA 0.190 4.741 4.550 0.001 0.000 0.325 297 Y C -1.762 174.022 175.900 -0.192 0.000 1.199 297 Y CA -2.150 55.926 58.100 -0.041 0.000 1.206 297 Y CB 1.559 39.975 38.460 -0.073 0.000 1.229 297 Y HN 0.439 nan 8.280 nan 0.000 0.480 298 P HA 0.146 nan 4.420 nan 0.000 0.281 298 P C -1.141 176.068 177.300 -0.151 0.000 1.249 298 P CA -0.234 62.593 63.100 -0.455 0.000 0.810 298 P CB 1.949 33.209 31.700 -0.733 0.000 1.008 299 V N 2.071 121.947 119.914 -0.062 0.000 2.409 299 V HA 0.290 4.411 4.120 0.002 0.000 0.291 299 V C 0.314 176.426 176.094 0.029 0.000 1.020 299 V CA -0.478 61.819 62.300 -0.006 0.000 0.848 299 V CB 1.228 33.056 31.823 0.009 0.000 0.990 299 V HN 0.585 nan 8.190 nan 0.000 0.430 300 E N 3.614 123.841 120.200 0.045 0.000 2.109 300 E HA 0.685 5.036 4.350 0.002 0.000 0.278 300 E C -0.387 176.253 176.600 0.067 0.000 0.954 300 E CA -0.510 55.925 56.400 0.057 0.000 0.779 300 E CB 1.417 31.154 29.700 0.061 0.000 1.093 300 E HN 0.848 nan 8.360 nan 0.000 0.401 301 A N 3.719 126.574 122.820 0.060 0.000 2.305 301 A HA 0.531 4.851 4.320 0.002 0.000 0.322 301 A C -0.464 177.143 177.584 0.039 0.000 1.187 301 A CA -0.507 51.559 52.037 0.048 0.000 0.825 301 A CB 1.536 20.564 19.000 0.046 0.000 1.164 301 A HN 0.588 nan 8.150 nan 0.000 0.498 302 T N 2.578 117.150 114.554 0.031 0.000 2.809 302 T HA 0.552 4.903 4.350 0.002 0.000 0.284 302 T C -0.785 173.925 174.700 0.016 0.000 0.992 302 T CA 0.079 62.213 62.100 0.057 0.000 0.957 302 T CB 0.367 69.317 68.868 0.136 0.000 0.942 302 T HN 0.386 nan 8.240 nan 0.000 0.439 303 I N 2.451 123.015 120.570 -0.011 0.000 2.418 303 I HA 0.388 4.559 4.170 0.002 0.000 0.287 303 I C 0.419 176.493 176.117 -0.072 0.000 1.008 303 I CA -0.464 60.792 61.300 -0.075 0.000 1.104 303 I CB 1.958 39.859 38.000 -0.165 0.000 1.264 303 I HN 0.493 nan 8.210 nan 0.000 0.438 304 S N 7.199 122.907 115.700 0.013 0.000 2.523 304 S HA 0.688 5.159 4.470 0.002 0.000 0.275 304 S C -0.143 174.400 174.600 -0.095 0.000 1.281 304 S CA -0.348 57.861 58.200 0.014 0.000 1.050 304 S CB 0.258 63.531 63.200 0.122 0.000 0.937 304 S HN 0.514 nan 8.310 nan 0.000 0.492 305 M N 0.000 119.537 119.600 -0.105 0.000 2.572 305 M HA 0.000 4.481 4.480 0.002 0.000 0.227 305 M CA 0.000 55.252 55.300 -0.079 0.000 0.988 305 M CB 0.000 32.487 32.600 -0.188 0.000 1.302 305 M HN 0.000 nan 8.290 nan 0.000 0.411