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 3bfu_1_C DATA FIRST_RESID 2 DATA SEQUENCE ANKTVVVTTI LESPYVMMKK NHEMLEGNER YEGYCVDLAA EIAKHCGFKY DATA SEQUENCE KLTIVGDGKY GARDADTKIW NGMVGELVYG KADIAIAPLT ITLVREEVID DATA SEQUENCE FSKPFMSLGI SIMIKKGTPI ESAEDLSKQT EIAYGTLDSG STKEFFRRSK DATA SEQUENCE IAVFDKMWTY MRSAEPSVFV RTTAEGVARV RKSKGKYAYL LESTMNEYIE DATA SEQUENCE QRKPcDTMKV GGNLDSKGYG IATPKGSSLG NAVNLAVLKL NEQGLLDKLK DATA SEQUENCE NKWWYDKGEc GS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.590 177.584 0.011 0.000 1.274 2 A CA 0.000 52.042 52.037 0.008 0.000 0.836 2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 N N 2.088 120.800 118.700 0.020 0.000 2.292 3 N HA 0.051 4.791 4.740 -0.000 0.000 0.258 3 N C -0.078 175.447 175.510 0.026 0.000 1.261 3 N CA 0.962 54.030 53.050 0.030 0.000 0.845 3 N CB 0.705 39.221 38.487 0.048 0.000 1.064 3 N HN 0.775 nan 8.380 nan 0.000 0.471 4 K N 0.607 121.020 120.400 0.022 0.000 2.477 4 K HA 0.261 4.581 4.320 -0.000 0.000 0.255 4 K C -0.862 175.753 176.600 0.024 0.000 0.952 4 K CA -0.597 55.700 56.287 0.016 0.000 0.826 4 K CB 1.318 33.816 32.500 -0.003 0.000 1.331 4 K HN 0.280 nan 8.250 nan 0.000 0.437 5 T N 2.065 116.638 114.554 0.032 0.000 2.871 5 T HA 0.038 4.388 4.350 -0.000 0.000 0.296 5 T C -0.091 174.621 174.700 0.021 0.000 0.998 5 T CA -0.191 61.940 62.100 0.052 0.000 1.162 5 T CB 0.257 69.148 68.868 0.038 0.000 0.947 5 T HN 0.265 nan 8.240 nan 0.000 0.536 6 V N 5.317 125.247 119.914 0.026 0.000 2.488 6 V HA 0.123 4.242 4.120 -0.000 0.000 0.277 6 V C 0.494 176.589 176.094 0.002 0.000 1.046 6 V CA -0.517 61.724 62.300 -0.097 0.000 0.986 6 V CB 1.187 32.758 31.823 -0.421 0.000 0.989 6 V HN 0.657 nan 8.190 nan 0.000 0.475 7 V N 6.675 126.569 119.914 -0.033 0.000 2.408 7 V HA 0.233 4.353 4.120 -0.000 0.000 0.267 7 V C 0.124 176.212 176.094 -0.011 0.000 1.047 7 V CA -0.297 62.003 62.300 -0.001 0.000 0.937 7 V CB 1.369 33.182 31.823 -0.016 0.000 0.999 7 V HN 0.612 nan 8.190 nan 0.000 0.472 8 V N 4.408 124.345 119.914 0.037 0.000 2.394 8 V HA 0.369 4.489 4.120 -0.000 0.000 0.282 8 V C 0.456 176.538 176.094 -0.020 0.000 1.031 8 V CA -0.214 62.096 62.300 0.016 0.000 0.881 8 V CB 1.712 33.584 31.823 0.082 0.000 0.982 8 V HN 0.900 nan 8.190 nan 0.000 0.451 9 T N 3.688 118.213 114.554 -0.048 0.000 2.867 9 T HA 0.630 4.980 4.350 -0.000 0.000 0.282 9 T C -0.267 174.381 174.700 -0.086 0.000 1.000 9 T CA 0.027 62.087 62.100 -0.067 0.000 1.042 9 T CB 1.363 70.194 68.868 -0.062 0.000 0.973 9 T HN 0.935 nan 8.240 nan 0.000 0.465 10 T N 3.387 117.867 114.554 -0.123 0.000 2.731 10 T HA 0.667 5.017 4.350 -0.000 0.000 0.300 10 T C -1.724 172.865 174.700 -0.185 0.000 1.283 10 T CA -0.686 61.327 62.100 -0.145 0.000 1.005 10 T CB 1.195 69.967 68.868 -0.160 0.000 1.420 10 T HN 0.689 nan 8.240 nan 0.000 0.503 11 I N 1.551 121.998 120.570 -0.203 0.000 2.647 11 I HA 0.541 4.711 4.170 -0.000 0.000 0.295 11 I C -1.084 174.929 176.117 -0.174 0.000 1.078 11 I CA -1.337 59.824 61.300 -0.232 0.000 1.048 11 I CB 1.676 39.441 38.000 -0.392 0.000 1.239 11 I HN 0.586 nan 8.210 nan 0.000 0.421 12 L N 6.200 127.339 121.223 -0.140 0.000 2.454 12 L HA 0.282 4.621 4.340 -0.000 0.000 0.284 12 L C -0.642 176.205 176.870 -0.038 0.000 1.139 12 L CA 0.304 55.097 54.840 -0.079 0.000 0.911 12 L CB -0.234 41.795 42.059 -0.050 0.000 1.262 12 L HN 0.492 nan 8.230 nan 0.000 0.453 13 E N 1.960 122.161 120.200 0.003 0.000 2.281 13 E HA 0.275 4.625 4.350 -0.000 0.000 0.266 13 E C -0.993 175.662 176.600 0.093 0.000 0.893 13 E CA -0.367 56.090 56.400 0.095 0.000 0.798 13 E CB 1.462 31.254 29.700 0.154 0.000 1.245 13 E HN 0.325 nan 8.360 nan 0.000 0.410 14 S N 5.771 121.453 115.700 -0.030 0.000 2.564 14 S HA 0.254 4.724 4.470 -0.000 0.000 0.278 14 S C -1.901 172.227 174.600 -0.788 0.000 1.333 14 S CA -0.777 57.229 58.200 -0.324 0.000 1.048 14 S CB 0.883 63.985 63.200 -0.164 0.000 0.900 14 S HN 0.506 nan 8.310 nan 0.000 0.505 15 P HA 0.228 nan 4.420 nan 0.000 0.262 15 P C -0.222 176.567 177.300 -0.851 0.000 1.651 15 P CA -0.148 62.280 63.100 -1.120 0.000 1.119 15 P CB -0.047 30.824 31.700 -1.382 0.000 1.552 16 Y N -0.000 120.062 120.300 -0.397 0.000 2.153 16 Y HA 0.021 4.570 4.550 -0.001 0.000 0.289 16 Y C 1.426 177.162 175.900 -0.274 0.000 1.127 16 Y CA 1.016 58.987 58.100 -0.216 0.000 1.131 16 Y CB -0.228 38.178 38.460 -0.089 0.000 0.995 16 Y HN -0.230 nan 8.280 nan 0.000 0.505 17 V N 1.272 121.142 119.914 -0.074 0.000 2.612 17 V HA 0.381 4.501 4.120 -0.000 0.000 0.301 17 V C -0.646 175.397 176.094 -0.085 0.000 1.059 17 V CA -0.955 61.274 62.300 -0.118 0.000 0.886 17 V CB 1.772 33.517 31.823 -0.130 0.000 1.007 17 V HN 0.095 nan 8.190 nan 0.000 0.426 18 M N 4.582 124.152 119.600 -0.049 0.000 2.550 18 M HA 0.636 5.116 4.480 -0.000 0.000 0.292 18 M C -0.958 175.406 176.300 0.106 0.000 1.221 18 M CA -0.779 54.529 55.300 0.013 0.000 0.873 18 M CB 2.472 35.061 32.600 -0.019 0.000 1.727 18 M HN 0.347 nan 8.290 nan 0.000 0.459 19 M N 1.985 121.640 119.600 0.091 0.000 2.200 19 M HA 0.287 4.767 4.480 -0.000 0.000 0.355 19 M C -0.164 176.204 176.300 0.113 0.000 1.283 19 M CA 0.220 55.553 55.300 0.055 0.000 1.124 19 M CB -0.076 32.464 32.600 -0.101 0.000 1.625 19 M HN 0.543 nan 8.290 nan 0.000 0.463 20 K N 2.175 122.640 120.400 0.109 0.000 2.355 20 K HA 0.026 4.346 4.320 -0.000 0.000 0.270 20 K C 1.051 177.741 176.600 0.151 0.000 1.003 20 K CA -0.016 56.343 56.287 0.120 0.000 0.957 20 K CB 0.978 33.524 32.500 0.076 0.000 0.939 20 K HN 0.491 nan 8.250 nan 0.000 0.482 21 K N 1.270 121.727 120.400 0.095 0.000 2.059 21 K HA -0.200 4.120 4.320 -0.000 0.000 0.212 21 K C 0.991 177.565 176.600 -0.043 0.000 1.050 21 K CA 1.796 58.114 56.287 0.051 0.000 0.927 21 K CB -0.135 32.386 32.500 0.035 0.000 0.714 21 K HN 0.606 nan 8.250 nan 0.000 0.447 22 N N 1.051 119.721 118.700 -0.051 0.000 2.558 22 N HA -0.019 4.721 4.740 -0.000 0.000 0.281 22 N C 0.619 176.046 175.510 -0.138 0.000 1.219 22 N CA -0.045 52.931 53.050 -0.124 0.000 0.942 22 N CB -0.196 38.252 38.487 -0.065 0.000 1.241 22 N HN 0.400 nan 8.380 nan 0.000 0.511 23 H N -0.535 118.507 119.070 -0.046 0.000 2.422 23 H HA -0.055 4.500 4.556 -0.001 0.000 0.298 23 H C 1.489 176.766 175.328 -0.085 0.000 1.098 23 H CA 1.559 57.554 56.048 -0.089 0.000 1.315 23 H CB -0.105 29.591 29.762 -0.110 0.000 1.382 23 H HN 0.290 nan 8.280 nan 0.000 0.523 24 E N 0.012 120.038 120.200 -0.290 0.000 2.347 24 E HA -0.035 4.315 4.350 -0.000 0.000 0.196 24 E C 1.735 178.295 176.600 -0.067 0.000 1.008 24 E CA 0.553 56.905 56.400 -0.080 0.000 0.852 24 E CB -0.171 29.438 29.700 -0.152 0.000 0.783 24 E HN 0.500 nan 8.360 nan 0.000 0.505 25 M N -0.553 118.992 119.600 -0.092 0.000 2.595 25 M HA 0.206 4.686 4.480 -0.000 0.000 0.248 25 M C -0.334 175.942 176.300 -0.040 0.000 1.119 25 M CA 0.504 55.768 55.300 -0.059 0.000 1.079 25 M CB 0.307 32.870 32.600 -0.061 0.000 1.472 25 M HN -0.034 nan 8.290 nan 0.000 0.501 26 L N -0.883 120.317 121.223 -0.037 0.000 2.256 26 L HA 0.603 4.942 4.340 -0.000 0.000 0.261 26 L C -0.380 176.463 176.870 -0.044 0.000 1.022 26 L CA -0.945 53.872 54.840 -0.038 0.000 0.828 26 L CB 1.893 43.924 42.059 -0.046 0.000 1.374 26 L HN 0.052 nan 8.230 nan 0.000 0.436 27 E N -0.928 119.240 120.200 -0.053 0.000 2.449 27 E HA 0.647 4.997 4.350 -0.000 0.000 0.278 27 E C -0.292 176.273 176.600 -0.059 0.000 0.992 27 E CA -0.641 55.727 56.400 -0.053 0.000 0.807 27 E CB 1.856 31.538 29.700 -0.029 0.000 1.350 27 E HN 0.741 nan 8.360 nan 0.000 0.462 28 G N 1.654 110.429 108.800 -0.040 0.000 2.575 28 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.267 28 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.267 28 G C 0.306 175.207 174.900 0.002 0.000 1.264 28 G CA 0.349 45.441 45.100 -0.014 0.000 0.935 28 G HN 0.611 nan 8.290 nan 0.000 0.568 29 N N 1.300 120.015 118.700 0.024 0.000 2.443 29 N HA -0.041 4.699 4.740 -0.000 0.000 0.184 29 N C 1.838 177.390 175.510 0.070 0.000 1.037 29 N CA 1.456 54.573 53.050 0.112 0.000 0.896 29 N CB -0.185 38.307 38.487 0.007 0.000 0.959 29 N HN 0.597 nan 8.380 nan 0.000 0.442 30 E N 0.696 120.884 120.200 -0.019 0.000 2.409 30 E HA -0.065 4.285 4.350 -0.000 0.000 0.198 30 E C 1.456 177.997 176.600 -0.099 0.000 1.024 30 E CA 0.282 56.664 56.400 -0.029 0.000 0.861 30 E CB -0.103 29.580 29.700 -0.028 0.000 0.788 30 E HN 0.449 nan 8.360 nan 0.000 0.521 31 R N -0.300 120.031 120.500 -0.282 0.000 2.276 31 R HA 0.003 4.342 4.340 -0.000 0.000 0.203 31 R C 0.125 176.095 176.300 -0.550 0.000 1.017 31 R CA 0.524 56.341 56.100 -0.473 0.000 1.010 31 R CB 0.118 29.949 30.300 -0.781 0.000 0.900 31 R HN 0.118 nan 8.270 nan 0.000 0.469 32 Y N 0.309 120.623 120.300 0.022 0.000 2.549 32 Y HA 0.348 4.898 4.550 -0.001 0.000 0.339 32 Y C -0.034 175.868 175.900 0.003 0.000 1.053 32 Y CA -1.594 56.505 58.100 -0.001 0.000 1.105 32 Y CB 1.423 39.871 38.460 -0.020 0.000 1.258 32 Y HN -0.019 nan 8.280 nan 0.000 0.478 33 E N -0.084 120.189 120.200 0.122 0.000 2.392 33 E HA 0.819 5.169 4.350 -0.000 0.000 0.279 33 E C -0.764 175.628 176.600 -0.348 0.000 0.964 33 E CA -1.195 55.210 56.400 0.008 0.000 0.777 33 E CB 2.551 32.350 29.700 0.164 0.000 1.249 33 E HN 0.952 nan 8.360 nan 0.000 0.449 34 G N 0.226 108.483 108.800 -0.905 0.000 2.368 34 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.302 34 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.302 34 G C -0.638 173.395 174.900 -1.445 0.000 1.329 34 G CA -0.336 43.771 45.100 -1.655 0.000 0.935 34 G HN 0.634 nan 8.290 nan 0.000 0.590 35 Y N -0.120 119.329 120.300 -1.418 0.000 2.097 35 Y HA -0.160 4.390 4.550 -0.000 0.000 0.282 35 Y C 2.985 178.771 175.900 -0.190 0.000 1.152 35 Y CA 3.186 60.968 58.100 -0.530 0.000 1.136 35 Y CB -0.322 38.116 38.460 -0.037 0.000 0.975 35 Y HN 0.534 nan 8.280 nan 0.000 0.498 36 C N -0.927 118.409 119.300 0.060 0.000 2.448 36 C HA -0.064 4.396 4.460 -0.000 0.000 0.280 36 C C 2.714 177.630 174.990 -0.124 0.000 1.398 36 C CA 0.760 59.769 59.018 -0.015 0.000 1.774 36 C CB -1.092 26.695 27.740 0.078 0.000 1.888 36 C HN 0.524 nan 8.230 nan 0.000 0.519 37 V N 1.088 120.922 119.914 -0.134 0.000 2.358 37 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 37 V C 2.086 178.159 176.094 -0.035 0.000 1.047 37 V CA 2.107 64.376 62.300 -0.051 0.000 1.035 37 V CB -0.586 31.220 31.823 -0.028 0.000 0.658 37 V HN 0.445 nan 8.190 nan 0.000 0.452 38 D N -0.149 120.207 120.400 -0.074 0.000 2.144 38 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 38 D C 1.930 178.148 176.300 -0.137 0.000 0.978 38 D CA 0.912 54.896 54.000 -0.026 0.000 0.833 38 D CB -0.221 40.628 40.800 0.082 0.000 0.961 38 D HN 0.311 nan 8.370 nan 0.000 0.470 39 L N 1.000 122.058 121.223 -0.276 0.000 2.046 39 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 39 L C 2.121 178.832 176.870 -0.264 0.000 1.077 39 L CA 1.619 56.259 54.840 -0.334 0.000 0.747 39 L CB -0.844 40.922 42.059 -0.487 0.000 0.896 39 L HN -0.032 nan 8.230 nan 0.000 0.432 40 A N -0.397 122.275 122.820 -0.247 0.000 1.883 40 A HA -0.187 4.132 4.320 -0.000 0.000 0.217 40 A C 2.469 179.773 177.584 -0.467 0.000 1.186 40 A CA 2.135 53.965 52.037 -0.346 0.000 0.624 40 A CB -1.283 17.540 19.000 -0.296 0.000 0.822 40 A HN 0.575 nan 8.150 nan 0.000 0.444 41 A N -0.677 122.013 122.820 -0.217 0.000 1.908 41 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 41 A C 1.974 179.487 177.584 -0.118 0.000 1.181 41 A CA 1.777 53.772 52.037 -0.070 0.000 0.627 41 A CB -0.424 18.630 19.000 0.090 0.000 0.818 41 A HN 0.489 nan 8.150 nan 0.000 0.445 42 E N -0.135 120.001 120.200 -0.107 0.000 2.072 42 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 42 E C 2.074 178.646 176.600 -0.047 0.000 0.985 42 E CA 0.822 57.200 56.400 -0.036 0.000 0.801 42 E CB -0.348 29.314 29.700 -0.064 0.000 0.750 42 E HN 0.550 nan 8.360 nan 0.000 0.452 43 I N 1.176 121.640 120.570 -0.176 0.000 2.179 43 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 43 I C 2.440 178.348 176.117 -0.347 0.000 1.088 43 I CA 1.073 62.266 61.300 -0.178 0.000 1.357 43 I CB -1.457 36.456 38.000 -0.146 0.000 1.051 43 I HN -0.055 nan 8.210 nan 0.000 0.409 44 A N 0.743 123.174 122.820 -0.648 0.000 1.908 44 A HA -0.266 4.053 4.320 -0.000 0.000 0.218 44 A C 2.472 179.679 177.584 -0.629 0.000 1.181 44 A CA 2.057 53.365 52.037 -1.215 0.000 0.627 44 A CB -0.615 17.806 19.000 -0.966 0.000 0.818 44 A HN 0.407 nan 8.150 nan 0.000 0.445 45 K N -1.318 118.906 120.400 -0.294 0.000 2.026 45 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 45 K C 1.899 178.379 176.600 -0.201 0.000 1.048 45 K CA 1.907 58.083 56.287 -0.185 0.000 0.929 45 K CB -0.294 32.140 32.500 -0.111 0.000 0.713 45 K HN 0.620 nan 8.250 nan 0.000 0.439 46 H N -1.105 117.866 119.070 -0.165 0.000 2.462 46 H HA -0.007 4.549 4.556 -0.000 0.000 0.292 46 H C 1.838 177.114 175.328 -0.086 0.000 1.049 46 H CA 1.434 57.421 56.048 -0.102 0.000 1.334 46 H CB 0.088 29.805 29.762 -0.075 0.000 1.404 46 H HN 0.238 nan 8.280 nan 0.000 0.544 47 C N -0.682 118.594 119.300 -0.040 0.000 2.634 47 C HA 0.359 4.819 4.460 -0.000 0.000 0.268 47 C C 1.421 176.429 174.990 0.030 0.000 1.322 47 C CA 0.602 59.638 59.018 0.030 0.000 1.737 47 C CB -0.664 27.172 27.740 0.159 0.000 1.976 47 C HN 0.826 nan 8.230 nan 0.000 0.547 48 G N 1.915 110.650 108.800 -0.108 0.000 2.368 48 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.290 48 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.290 48 G C -0.466 174.490 174.900 0.093 0.000 1.098 48 G CA 0.424 45.503 45.100 -0.034 0.000 1.073 48 G HN 0.840 nan 8.290 nan 0.000 0.511 49 F N -1.910 118.071 119.950 0.051 0.000 2.631 49 F HA 0.837 5.363 4.527 -0.000 0.000 0.308 49 F C -0.364 175.521 175.800 0.141 0.000 1.097 49 F CA -2.399 55.643 58.000 0.070 0.000 0.952 49 F CB 1.097 40.129 39.000 0.053 0.000 1.307 49 F HN 0.076 nan 8.300 nan 0.000 0.450 50 K N 1.733 122.402 120.400 0.448 0.000 2.118 50 K HA 0.540 4.859 4.320 -0.000 0.000 0.264 50 K C -1.566 175.348 176.600 0.525 0.000 1.000 50 K CA -0.718 55.776 56.287 0.345 0.000 0.929 50 K CB 1.594 34.184 32.500 0.150 0.000 1.021 50 K HN 0.858 nan 8.250 nan 0.000 0.463 51 Y N -1.600 118.832 120.300 0.219 0.000 2.597 51 Y HA 0.481 5.031 4.550 -0.000 0.000 0.340 51 Y C -1.281 174.683 175.900 0.106 0.000 1.097 51 Y CA -1.348 56.868 58.100 0.194 0.000 1.037 51 Y CB 1.473 40.127 38.460 0.323 0.000 1.305 51 Y HN 0.342 nan 8.280 nan 0.000 0.463 52 K N 3.676 124.154 120.400 0.130 0.000 2.413 52 K HA 0.515 4.835 4.320 -0.000 0.000 0.257 52 K C -1.717 174.957 176.600 0.124 0.000 0.946 52 K CA -0.590 55.723 56.287 0.044 0.000 0.823 52 K CB 1.170 33.688 32.500 0.030 0.000 1.109 52 K HN 0.913 nan 8.250 nan 0.000 0.427 53 L N 3.793 125.092 121.223 0.128 0.000 2.367 53 L HA 0.286 4.626 4.340 -0.000 0.000 0.275 53 L C 0.247 177.121 176.870 0.007 0.000 1.129 53 L CA -0.167 54.719 54.840 0.078 0.000 0.839 53 L CB 1.135 43.229 42.059 0.058 0.000 1.133 53 L HN 0.784 nan 8.230 nan 0.000 0.453 54 T N 0.651 115.165 114.554 -0.066 0.000 2.921 54 T HA 0.528 4.878 4.350 -0.000 0.000 0.297 54 T C -0.498 174.121 174.700 -0.135 0.000 1.013 54 T CA -0.857 61.205 62.100 -0.063 0.000 0.990 54 T CB 1.603 70.459 68.868 -0.019 0.000 1.023 54 T HN 0.142 nan 8.240 nan 0.000 0.447 55 I N 3.385 123.872 120.570 -0.138 0.000 2.416 55 I HA 0.210 4.380 4.170 -0.000 0.000 0.288 55 I C 1.150 177.212 176.117 -0.092 0.000 1.051 55 I CA -1.107 60.102 61.300 -0.150 0.000 1.375 55 I CB 1.033 38.958 38.000 -0.126 0.000 1.407 55 I HN 0.699 nan 8.210 nan 0.000 0.516 56 V N 7.894 127.746 119.914 -0.102 0.000 2.625 56 V HA 0.016 4.135 4.120 -0.000 0.000 0.305 56 V C 1.660 177.723 176.094 -0.052 0.000 1.055 56 V CA 0.975 63.231 62.300 -0.072 0.000 1.209 56 V CB 0.807 32.576 31.823 -0.090 0.000 0.877 56 V HN 1.043 nan 8.190 nan 0.000 0.489 57 G N 5.306 114.089 108.800 -0.027 0.000 2.529 57 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.219 57 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.219 57 G C 0.912 175.802 174.900 -0.016 0.000 1.177 57 G CA 1.074 46.164 45.100 -0.016 0.000 0.773 57 G HN 1.046 nan 8.290 nan 0.000 0.573 58 D N -0.417 119.977 120.400 -0.011 0.000 2.349 58 D HA 0.220 4.860 4.640 -0.000 0.000 0.224 58 D C 1.752 178.041 176.300 -0.019 0.000 1.029 58 D CA 0.753 54.750 54.000 -0.006 0.000 0.879 58 D CB -0.728 40.079 40.800 0.012 0.000 0.906 58 D HN 0.656 nan 8.370 nan 0.000 0.528 59 G N 0.154 108.926 108.800 -0.048 0.000 2.179 59 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.257 59 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.257 59 G C 0.060 174.894 174.900 -0.111 0.000 1.010 59 G CA 0.543 45.593 45.100 -0.083 0.000 0.736 59 G HN 0.508 nan 8.290 nan 0.000 0.513 60 K N -1.618 118.731 120.400 -0.084 0.000 2.166 60 K HA 0.606 4.925 4.320 -0.000 0.000 0.245 60 K C 0.657 177.195 176.600 -0.104 0.000 0.967 60 K CA -1.059 55.199 56.287 -0.048 0.000 0.863 60 K CB 1.104 33.636 32.500 0.053 0.000 1.107 60 K HN -0.001 nan 8.250 nan 0.000 0.436 61 Y N 0.488 120.821 120.300 0.055 0.000 2.176 61 Y HA 0.060 4.610 4.550 -0.000 0.000 0.291 61 Y C 1.124 177.080 175.900 0.094 0.000 1.122 61 Y CA 1.203 59.336 58.100 0.054 0.000 1.128 61 Y CB 0.466 38.959 38.460 0.056 0.000 1.005 61 Y HN 0.806 nan 8.280 nan 0.000 0.509 62 G N -0.734 108.247 108.800 0.301 0.000 2.163 62 G HA2 0.480 4.440 3.960 -0.000 0.000 0.191 62 G HA3 0.480 4.440 3.960 -0.000 0.000 0.191 62 G C -1.681 173.451 174.900 0.387 0.000 1.517 62 G CA -0.478 44.814 45.100 0.320 0.000 1.024 62 G HN 0.431 nan 8.290 nan 0.000 0.664 63 A N 2.336 125.355 122.820 0.331 0.000 2.539 63 A HA 0.939 5.258 4.320 -0.000 0.000 0.296 63 A C -0.250 177.218 177.584 -0.194 0.000 1.073 63 A CA -0.831 51.275 52.037 0.116 0.000 0.700 63 A CB 1.792 20.815 19.000 0.039 0.000 1.296 63 A HN 1.160 nan 8.150 nan 0.000 0.405 64 R N 1.586 121.635 120.500 -0.750 0.000 2.229 64 R HA 0.242 4.582 4.340 -0.000 0.000 0.328 64 R C -0.891 175.131 176.300 -0.464 0.000 1.009 64 R CA -0.458 55.022 56.100 -1.034 0.000 0.864 64 R CB 0.647 29.932 30.300 -1.692 0.000 1.085 64 R HN 0.821 nan 8.270 nan 0.000 0.453 65 D N 3.832 124.058 120.400 -0.290 0.000 2.417 65 D HA -0.016 4.624 4.640 -0.000 0.000 0.250 65 D C 0.813 177.022 176.300 -0.152 0.000 1.166 65 D CA 0.342 54.246 54.000 -0.160 0.000 0.881 65 D CB 1.511 42.257 40.800 -0.091 0.000 1.164 65 D HN 0.707 nan 8.370 nan 0.000 0.467 66 A N 5.175 127.927 122.820 -0.114 0.000 1.873 66 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 66 A C 1.707 179.254 177.584 -0.063 0.000 1.193 66 A CA 1.612 53.597 52.037 -0.086 0.000 0.629 66 A CB -0.197 18.770 19.000 -0.054 0.000 0.826 66 A HN 0.708 nan 8.150 nan 0.000 0.447 67 D N -0.589 119.782 120.400 -0.049 0.000 2.077 67 D HA -0.126 4.513 4.640 -0.000 0.000 0.197 67 D C 2.302 178.582 176.300 -0.033 0.000 0.983 67 D CA 2.468 56.448 54.000 -0.034 0.000 0.841 67 D CB -1.015 39.769 40.800 -0.026 0.000 0.992 67 D HN 0.604 nan 8.370 nan 0.000 0.450 68 T N -1.428 113.104 114.554 -0.036 0.000 2.995 68 T HA -0.052 4.297 4.350 -0.000 0.000 0.269 68 T C 1.003 175.689 174.700 -0.024 0.000 1.091 68 T CA 0.832 62.917 62.100 -0.026 0.000 1.128 68 T CB -0.044 68.810 68.868 -0.024 0.000 0.891 68 T HN 0.194 nan 8.240 nan 0.000 0.492 69 K N 0.143 120.506 120.400 -0.063 0.000 3.341 69 K HA -0.120 4.200 4.320 -0.000 0.000 0.305 69 K C -0.409 176.156 176.600 -0.058 0.000 1.270 69 K CA 0.560 56.793 56.287 -0.089 0.000 0.897 69 K CB -2.078 30.406 32.500 -0.027 0.000 1.264 69 K HN 0.547 nan 8.250 nan 0.000 0.468 70 I N 0.793 121.349 120.570 -0.022 0.000 2.365 70 I HA 0.150 4.320 4.170 -0.000 0.000 0.291 70 I C 0.491 176.671 176.117 0.104 0.000 1.004 70 I CA -0.524 60.851 61.300 0.125 0.000 1.311 70 I CB 0.470 38.511 38.000 0.068 0.000 1.401 70 I HN 0.001 nan 8.210 nan 0.000 0.491 71 W N 6.234 127.691 121.300 0.262 0.000 2.287 71 W HA 0.198 4.857 4.660 -0.000 0.000 0.313 71 W C 0.463 177.104 176.519 0.203 0.000 1.267 71 W CA -0.161 57.289 57.345 0.175 0.000 1.201 71 W CB 0.517 30.022 29.460 0.076 0.000 1.196 71 W HN 0.512 nan 8.180 nan 0.000 0.536 72 N N 1.720 120.623 118.700 0.339 0.000 2.671 72 N HA 0.786 5.526 4.740 -0.000 0.000 0.303 72 N C 0.582 176.225 175.510 0.222 0.000 1.277 72 N CA 0.058 53.245 53.050 0.228 0.000 0.933 72 N CB 0.022 38.586 38.487 0.127 0.000 1.190 72 N HN 0.691 nan 8.380 nan 0.000 0.600 73 G N -0.957 107.925 108.800 0.135 0.000 2.641 73 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.254 73 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.254 73 G C 0.649 175.590 174.900 0.069 0.000 1.315 73 G CA 0.445 45.599 45.100 0.090 0.000 0.907 73 G HN 0.683 nan 8.290 nan 0.000 0.572 74 M N -0.667 118.947 119.600 0.024 0.000 2.108 74 M HA -0.137 4.342 4.480 -0.000 0.000 0.261 74 M C 2.811 179.100 176.300 -0.018 0.000 1.066 74 M CA 2.170 57.464 55.300 -0.009 0.000 1.107 74 M CB -0.640 31.943 32.600 -0.028 0.000 1.356 74 M HN 0.402 nan 8.290 nan 0.000 0.406 75 V N 0.356 120.276 119.914 0.009 0.000 2.287 75 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 75 V C 2.592 178.608 176.094 -0.129 0.000 1.053 75 V CA 2.271 64.505 62.300 -0.110 0.000 1.027 75 V CB -1.705 30.070 31.823 -0.080 0.000 0.646 75 V HN 0.646 nan 8.190 nan 0.000 0.447 76 G N -0.419 108.425 108.800 0.074 0.000 2.440 76 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.218 76 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.218 76 G C 1.434 176.406 174.900 0.121 0.000 1.154 76 G CA 0.741 45.945 45.100 0.175 0.000 0.767 76 G HN 0.525 nan 8.290 nan 0.000 0.552 77 E N 0.465 120.710 120.200 0.075 0.000 2.085 77 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 77 E C 2.644 179.227 176.600 -0.029 0.000 0.994 77 E CA 0.667 57.094 56.400 0.045 0.000 0.801 77 E CB -0.305 29.397 29.700 0.003 0.000 0.743 77 E HN 0.453 nan 8.360 nan 0.000 0.453 78 L N 0.385 121.541 121.223 -0.111 0.000 2.044 78 L HA -0.129 4.211 4.340 -0.000 0.000 0.205 78 L C 2.639 179.367 176.870 -0.237 0.000 1.075 78 L CA 0.634 55.370 54.840 -0.175 0.000 0.747 78 L CB -0.517 41.403 42.059 -0.231 0.000 0.903 78 L HN -0.025 nan 8.230 nan 0.000 0.435 79 V N -0.869 118.825 119.914 -0.368 0.000 2.332 79 V HA -0.306 3.813 4.120 -0.000 0.000 0.248 79 V C 1.815 177.585 176.094 -0.540 0.000 1.055 79 V CA 1.819 63.786 62.300 -0.556 0.000 1.038 79 V CB -0.658 30.651 31.823 -0.857 0.000 0.651 79 V HN 0.370 nan 8.190 nan 0.000 0.450 80 Y N 0.331 120.604 120.300 -0.044 0.000 2.470 80 Y HA 0.445 4.995 4.550 -0.000 0.000 0.284 80 Y C 1.830 177.711 175.900 -0.031 0.000 1.188 80 Y CA 0.095 58.183 58.100 -0.020 0.000 1.269 80 Y CB -0.428 38.035 38.460 0.004 0.000 1.094 80 Y HN 0.315 nan 8.280 nan 0.000 0.518 81 G N 0.144 108.951 108.800 0.012 0.000 2.153 81 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.252 81 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.252 81 G C 1.319 176.224 174.900 0.009 0.000 0.994 81 G CA 0.482 45.579 45.100 -0.005 0.000 0.698 81 G HN 0.248 nan 8.290 nan 0.000 0.521 82 K N -0.293 120.125 120.400 0.030 0.000 2.366 82 K HA 0.469 4.789 4.320 -0.000 0.000 0.198 82 K C 1.191 177.787 176.600 -0.007 0.000 1.044 82 K CA 1.272 57.571 56.287 0.021 0.000 0.973 82 K CB 0.158 32.683 32.500 0.041 0.000 0.767 82 K HN 1.211 nan 8.250 nan 0.000 0.475 83 A N 0.488 123.291 122.820 -0.028 0.000 2.587 83 A HA 0.427 4.746 4.320 -0.000 0.000 0.293 83 A C -0.445 177.094 177.584 -0.075 0.000 1.087 83 A CA -0.678 51.331 52.037 -0.047 0.000 0.692 83 A CB 1.180 20.150 19.000 -0.049 0.000 1.291 83 A HN -0.075 nan 8.150 nan 0.000 0.407 84 D N -0.010 120.336 120.400 -0.090 0.000 2.301 84 D HA 0.190 4.830 4.640 -0.000 0.000 0.206 84 D C 0.190 176.404 176.300 -0.143 0.000 0.979 84 D CA 1.219 55.145 54.000 -0.124 0.000 0.874 84 D CB 0.728 41.436 40.800 -0.153 0.000 0.968 84 D HN 0.478 nan 8.370 nan 0.000 0.510 85 I N -0.386 120.107 120.570 -0.127 0.000 2.908 85 I HA 0.437 4.607 4.170 -0.000 0.000 0.300 85 I C -2.004 174.060 176.117 -0.088 0.000 1.385 85 I CA -0.879 60.349 61.300 -0.120 0.000 1.004 85 I CB 2.236 40.157 38.000 -0.131 0.000 1.309 85 I HN -0.209 nan 8.210 nan 0.000 0.449 86 A N 7.690 130.462 122.820 -0.079 0.000 2.291 86 A HA 0.759 5.079 4.320 -0.000 0.000 0.311 86 A C -1.085 176.494 177.584 -0.009 0.000 1.224 86 A CA -0.386 51.619 52.037 -0.052 0.000 0.821 86 A CB 0.602 19.565 19.000 -0.061 0.000 1.172 86 A HN 0.556 nan 8.150 nan 0.000 0.494 87 I N 2.743 123.300 120.570 -0.022 0.000 2.428 87 I HA 0.596 4.766 4.170 -0.000 0.000 0.279 87 I C 0.278 176.384 176.117 -0.018 0.000 1.040 87 I CA 0.146 61.431 61.300 -0.024 0.000 1.171 87 I CB 1.142 39.090 38.000 -0.088 0.000 1.312 87 I HN 0.798 nan 8.210 nan 0.000 0.470 88 A N 7.577 130.432 122.820 0.058 0.000 2.536 88 A HA 0.694 5.013 4.320 -0.000 0.000 0.293 88 A C -2.760 174.816 177.584 -0.014 0.000 1.119 88 A CA -0.891 51.144 52.037 -0.003 0.000 0.654 88 A CB 1.212 20.176 19.000 -0.060 0.000 1.291 88 A HN 0.328 nan 8.150 nan 0.000 0.439 89 P HA 0.256 nan 4.420 nan 0.000 0.226 89 P C -0.748 176.110 177.300 -0.736 0.000 1.783 89 P CA 0.163 62.529 63.100 -1.223 0.000 0.980 89 P CB -0.452 30.117 31.700 -1.885 0.000 1.967 90 L N 1.826 122.952 121.223 -0.162 0.000 2.260 90 L HA 0.295 4.635 4.340 -0.000 0.000 0.289 90 L C 0.118 177.088 176.870 0.167 0.000 1.057 90 L CA 0.181 55.097 54.840 0.126 0.000 0.811 90 L CB 0.606 42.840 42.059 0.293 0.000 1.184 90 L HN -0.060 nan 8.230 nan 0.000 0.429 91 T N 6.533 121.145 114.554 0.096 0.000 2.834 91 T HA 0.295 4.644 4.350 -0.000 0.000 0.298 91 T C 0.599 175.138 174.700 -0.269 0.000 0.966 91 T CA 0.027 62.122 62.100 -0.008 0.000 1.141 91 T CB -0.045 68.787 68.868 -0.059 0.000 0.905 91 T HN 0.405 nan 8.240 nan 0.000 0.535 92 I N 4.748 124.980 120.570 -0.563 0.000 2.494 92 I HA 0.173 4.343 4.170 -0.000 0.000 0.289 92 I C 1.117 176.932 176.117 -0.503 0.000 1.106 92 I CA -0.015 60.655 61.300 -1.051 0.000 1.369 92 I CB -0.060 37.430 38.000 -0.849 0.000 1.410 92 I HN 0.706 nan 8.210 nan 0.000 0.523 93 T N 2.791 117.142 114.554 -0.338 0.000 2.906 93 T HA 0.321 4.671 4.350 -0.000 0.000 0.295 93 T C 0.481 175.175 174.700 -0.011 0.000 1.075 93 T CA -0.901 61.134 62.100 -0.108 0.000 1.005 93 T CB 1.998 70.858 68.868 -0.013 0.000 1.136 93 T HN 0.351 nan 8.240 nan 0.000 0.498 94 L N 2.765 123.991 121.223 0.004 0.000 1.989 94 L HA -0.033 4.307 4.340 -0.000 0.000 0.211 94 L C 2.717 179.644 176.870 0.095 0.000 1.071 94 L CA 2.634 57.497 54.840 0.038 0.000 0.749 94 L CB -1.015 41.055 42.059 0.018 0.000 0.890 94 L HN 0.800 nan 8.230 nan 0.000 0.431 95 V N -2.313 117.676 119.914 0.125 0.000 2.469 95 V HA -0.257 3.863 4.120 -0.000 0.000 0.251 95 V C 2.556 178.829 176.094 0.298 0.000 1.064 95 V CA 2.039 64.472 62.300 0.220 0.000 1.066 95 V CB -1.066 30.899 31.823 0.237 0.000 0.667 95 V HN 0.497 nan 8.190 nan 0.000 0.461 96 R N -0.292 120.356 120.500 0.247 0.000 2.100 96 R HA 0.039 4.379 4.340 -0.000 0.000 0.220 96 R C 2.465 178.837 176.300 0.121 0.000 1.091 96 R CA 1.039 57.232 56.100 0.154 0.000 0.986 96 R CB -0.304 30.205 30.300 0.348 0.000 0.888 96 R HN 0.500 nan 8.270 nan 0.000 0.444 97 E N 1.053 121.401 120.200 0.246 0.000 2.333 97 E HA -0.188 4.162 4.350 -0.000 0.000 0.198 97 E C 1.355 177.989 176.600 0.058 0.000 1.007 97 E CA 1.046 57.568 56.400 0.203 0.000 0.845 97 E CB 0.147 29.956 29.700 0.182 0.000 0.766 97 E HN 0.459 nan 8.360 nan 0.000 0.507 98 E N -0.093 120.136 120.200 0.048 0.000 2.285 98 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 98 E C 2.028 178.607 176.600 -0.036 0.000 0.997 98 E CA 1.044 57.461 56.400 0.028 0.000 0.845 98 E CB 0.324 30.072 29.700 0.080 0.000 0.782 98 E HN 0.189 nan 8.360 nan 0.000 0.491 99 V N -1.447 118.382 119.914 -0.141 0.000 3.455 99 V HA 0.258 4.378 4.120 -0.000 0.000 0.250 99 V C 0.867 176.759 176.094 -0.337 0.000 1.230 99 V CA -0.244 61.888 62.300 -0.281 0.000 1.105 99 V CB -0.216 31.269 31.823 -0.564 0.000 0.850 99 V HN 0.118 nan 8.190 nan 0.000 0.461 100 I N -2.378 117.986 120.570 -0.342 0.000 3.145 100 I HA 0.734 4.904 4.170 -0.000 0.000 0.313 100 I C -1.483 174.445 176.117 -0.316 0.000 1.122 100 I CA -0.849 60.226 61.300 -0.375 0.000 0.987 100 I CB 2.150 39.833 38.000 -0.527 0.000 1.236 100 I HN -0.178 nan 8.210 nan 0.000 0.453 101 D N 1.857 122.075 120.400 -0.304 0.000 2.193 101 D HA 0.549 5.189 4.640 -0.000 0.000 0.249 101 D C -1.291 174.833 176.300 -0.293 0.000 1.034 101 D CA 0.301 54.189 54.000 -0.187 0.000 0.902 101 D CB 1.853 42.588 40.800 -0.109 0.000 1.182 101 D HN 0.292 nan 8.370 nan 0.000 0.436 102 F N 0.382 120.314 119.950 -0.029 0.000 2.540 102 F HA 0.233 4.760 4.527 -0.000 0.000 0.317 102 F C 0.988 176.795 175.800 0.012 0.000 1.104 102 F CA -0.777 57.221 58.000 -0.004 0.000 0.913 102 F CB 1.590 40.584 39.000 -0.010 0.000 1.170 102 F HN 0.158 nan 8.300 nan 0.000 0.450 103 S N 2.335 118.188 115.700 0.254 0.000 2.641 103 S HA 0.436 4.906 4.470 -0.000 0.000 0.261 103 S C -0.111 174.583 174.600 0.156 0.000 1.257 103 S CA -1.003 57.298 58.200 0.169 0.000 0.983 103 S CB 0.572 63.874 63.200 0.170 0.000 0.990 103 S HN 0.390 nan 8.310 nan 0.000 0.572 104 K N 2.075 122.539 120.400 0.106 0.000 2.319 104 K HA 0.275 4.595 4.320 -0.000 0.000 0.265 104 K C -2.278 174.368 176.600 0.077 0.000 1.000 104 K CA -1.814 54.511 56.287 0.063 0.000 0.943 104 K CB -0.341 32.187 32.500 0.047 0.000 0.950 104 K HN 0.550 nan 8.250 nan 0.000 0.485 105 P HA -0.037 nan 4.420 nan 0.000 0.266 105 P C 0.035 177.347 177.300 0.018 0.000 1.195 105 P CA 0.136 63.188 63.100 -0.080 0.000 0.768 105 P CB 0.180 31.771 31.700 -0.182 0.000 0.838 106 F N 0.838 120.841 119.950 0.088 0.000 2.704 106 F HA 0.539 5.066 4.527 -0.001 0.000 0.304 106 F C 0.470 176.346 175.800 0.126 0.000 1.094 106 F CA -0.576 57.496 58.000 0.119 0.000 1.275 106 F CB 0.229 39.335 39.000 0.177 0.000 1.073 106 F HN 0.139 nan 8.300 nan 0.000 0.586 107 M N 0.482 119.953 119.600 -0.215 0.000 2.414 107 M HA 0.485 4.965 4.480 -0.000 0.000 0.287 107 M C -1.602 174.469 176.300 -0.382 0.000 1.181 107 M CA -0.287 54.909 55.300 -0.173 0.000 0.933 107 M CB 2.119 34.702 32.600 -0.029 0.000 1.732 107 M HN -0.098 nan 8.290 nan 0.000 0.486 108 S N 4.098 119.612 115.700 -0.312 0.000 2.608 108 S HA 0.940 5.409 4.470 -0.000 0.000 0.291 108 S C -0.941 173.417 174.600 -0.404 0.000 1.146 108 S CA -0.799 57.192 58.200 -0.348 0.000 1.043 108 S CB 1.475 64.542 63.200 -0.222 0.000 1.037 108 S HN 0.645 nan 8.310 nan 0.000 0.520 109 L N -1.190 119.779 121.223 -0.424 0.000 2.892 109 L HA 1.050 5.390 4.340 -0.000 0.000 0.269 109 L C -0.594 176.096 176.870 -0.299 0.000 1.058 109 L CA -0.981 53.640 54.840 -0.364 0.000 0.923 109 L CB 1.387 43.134 42.059 -0.520 0.000 1.518 109 L HN 0.768 nan 8.230 nan 0.000 0.402 110 G N 0.190 108.846 108.800 -0.240 0.000 2.720 110 G HA2 0.607 4.567 3.960 -0.000 0.000 0.295 110 G HA3 0.607 4.567 3.960 -0.000 0.000 0.295 110 G C -1.338 173.416 174.900 -0.243 0.000 1.437 110 G CA -0.917 44.032 45.100 -0.252 0.000 0.886 110 G HN 0.725 nan 8.290 nan 0.000 0.509 111 I N 1.662 122.023 120.570 -0.348 0.000 2.648 111 I HA 0.309 4.479 4.170 -0.000 0.000 0.284 111 I C 0.975 176.961 176.117 -0.220 0.000 1.153 111 I CA 0.535 61.638 61.300 -0.327 0.000 1.426 111 I CB 1.050 38.705 38.000 -0.575 0.000 1.381 111 I HN 0.636 nan 8.210 nan 0.000 0.571 112 S N 6.176 121.802 115.700 -0.124 0.000 2.720 112 S HA 0.728 5.198 4.470 -0.000 0.000 0.287 112 S C -0.794 173.785 174.600 -0.035 0.000 1.168 112 S CA -0.973 57.190 58.200 -0.063 0.000 0.832 112 S CB 1.761 64.945 63.200 -0.025 0.000 1.166 112 S HN 0.395 nan 8.310 nan 0.000 0.493 113 I N 1.270 121.835 120.570 -0.009 0.000 2.474 113 I HA 0.465 4.635 4.170 -0.000 0.000 0.294 113 I C -0.537 175.598 176.117 0.031 0.000 1.005 113 I CA -0.600 60.698 61.300 -0.004 0.000 1.113 113 I CB 1.917 39.909 38.000 -0.013 0.000 1.289 113 I HN 0.670 nan 8.210 nan 0.000 0.436 114 M N 8.235 127.870 119.600 0.059 0.000 2.243 114 M HA 0.643 5.123 4.480 -0.000 0.000 0.324 114 M C -1.321 175.033 176.300 0.090 0.000 1.031 114 M CA -0.503 54.859 55.300 0.104 0.000 0.949 114 M CB 1.483 34.196 32.600 0.188 0.000 1.615 114 M HN 0.629 nan 8.290 nan 0.000 0.430 115 I N 0.782 121.395 120.570 0.072 0.000 3.108 115 I HA 0.617 4.786 4.170 -0.000 0.000 0.312 115 I C -1.075 175.084 176.117 0.070 0.000 1.095 115 I CA -1.156 60.181 61.300 0.061 0.000 1.000 115 I CB 1.949 39.969 38.000 0.035 0.000 1.229 115 I HN 0.702 nan 8.210 nan 0.000 0.454 116 K N 2.487 122.929 120.400 0.070 0.000 2.249 116 K HA 0.291 4.610 4.320 -0.000 0.000 0.280 116 K C -0.423 176.206 176.600 0.048 0.000 1.033 116 K CA -0.489 55.836 56.287 0.064 0.000 0.946 116 K CB 0.840 33.381 32.500 0.068 0.000 1.005 116 K HN 0.566 nan 8.250 nan 0.000 0.469 117 K N 1.917 122.342 120.400 0.041 0.000 2.530 117 K HA -0.073 4.247 4.320 -0.000 0.000 0.280 117 K C 0.748 177.366 176.600 0.029 0.000 1.004 117 K CA 1.308 57.614 56.287 0.033 0.000 1.071 117 K CB 0.210 32.727 32.500 0.029 0.000 0.876 117 K HN 0.984 nan 8.250 nan 0.000 0.487 118 G N 2.246 111.061 108.800 0.025 0.000 2.213 118 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.236 118 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.236 118 G C 0.241 175.154 174.900 0.021 0.000 0.991 118 G CA -0.051 45.062 45.100 0.021 0.000 0.629 118 G HN 0.579 nan 8.290 nan 0.000 0.517 119 T N 4.136 118.704 114.554 0.024 0.000 2.867 119 T HA 0.432 4.782 4.350 -0.000 0.000 0.297 119 T C -1.424 173.284 174.700 0.013 0.000 0.989 119 T CA 0.339 62.452 62.100 0.022 0.000 1.159 119 T CB 1.508 70.392 68.868 0.027 0.000 0.928 119 T HN 0.232 nan 8.240 nan 0.000 0.538 120 P HA 0.246 nan 4.420 nan 0.000 0.231 120 P C -0.894 176.402 177.300 -0.006 0.000 1.756 120 P CA -0.035 63.066 63.100 0.003 0.000 0.990 120 P CB -0.262 31.440 31.700 0.003 0.000 1.973 121 I N 1.378 121.943 120.570 -0.008 0.000 2.534 121 I HA 0.209 4.379 4.170 -0.000 0.000 0.288 121 I C 0.860 176.968 176.117 -0.014 0.000 1.077 121 I CA -0.600 60.687 61.300 -0.021 0.000 1.051 121 I CB 2.322 40.301 38.000 -0.036 0.000 1.234 121 I HN 0.063 nan 8.210 nan 0.000 0.425 122 E N 3.027 123.218 120.200 -0.015 0.000 2.539 122 E HA 0.148 4.498 4.350 -0.000 0.000 0.215 122 E C 0.093 176.691 176.600 -0.003 0.000 0.965 122 E CA 0.009 56.405 56.400 -0.006 0.000 1.019 122 E CB 1.063 30.761 29.700 -0.003 0.000 1.059 122 E HN 0.685 nan 8.360 nan 0.000 0.496 123 S N -1.206 114.488 115.700 -0.011 0.000 2.636 123 S HA 0.592 5.062 4.470 -0.000 0.000 0.268 123 S C 0.648 175.247 174.600 -0.003 0.000 1.159 123 S CA -0.361 57.842 58.200 0.006 0.000 0.815 123 S CB 1.095 64.304 63.200 0.014 0.000 1.130 123 S HN -0.038 nan 8.310 nan 0.000 0.471 124 A N 0.649 123.505 122.820 0.060 0.000 1.898 124 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 124 A C 1.956 179.559 177.584 0.031 0.000 1.181 124 A CA 1.896 53.990 52.037 0.095 0.000 0.620 124 A CB -1.285 17.939 19.000 0.375 0.000 0.819 124 A HN 0.972 nan 8.150 nan 0.000 0.442 125 E N -0.133 120.084 120.200 0.027 0.000 2.085 125 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 125 E C 1.312 177.891 176.600 -0.035 0.000 0.994 125 E CA 1.454 57.846 56.400 -0.014 0.000 0.801 125 E CB -0.153 29.530 29.700 -0.028 0.000 0.743 125 E HN 0.525 nan 8.360 nan 0.000 0.453 126 D N 0.574 120.949 120.400 -0.041 0.000 2.106 126 D HA -0.193 4.447 4.640 -0.000 0.000 0.191 126 D C 2.112 178.359 176.300 -0.088 0.000 0.997 126 D CA 1.014 54.983 54.000 -0.052 0.000 0.834 126 D CB -0.341 40.432 40.800 -0.045 0.000 0.956 126 D HN 0.261 nan 8.370 nan 0.000 0.448 127 L N 0.899 122.024 121.223 -0.163 0.000 2.042 127 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 127 L C 2.581 179.314 176.870 -0.228 0.000 1.076 127 L CA 1.576 56.225 54.840 -0.319 0.000 0.749 127 L CB -0.589 41.037 42.059 -0.721 0.000 0.893 127 L HN 0.109 nan 8.230 nan 0.000 0.432 128 S N -0.500 115.119 115.700 -0.136 0.000 2.423 128 S HA -0.171 4.299 4.470 -0.000 0.000 0.231 128 S C 1.746 176.348 174.600 0.004 0.000 1.014 128 S CA 0.773 58.980 58.200 0.012 0.000 0.965 128 S CB -0.271 62.966 63.200 0.061 0.000 0.785 128 S HN 0.395 nan 8.310 nan 0.000 0.495 129 K N 1.065 121.452 120.400 -0.022 0.000 2.487 129 K HA 0.113 4.433 4.320 -0.000 0.000 0.192 129 K C 0.420 177.005 176.600 -0.025 0.000 1.027 129 K CA 0.162 56.438 56.287 -0.018 0.000 1.054 129 K CB 0.063 32.551 32.500 -0.020 0.000 0.824 129 K HN 0.721 nan 8.250 nan 0.000 0.510 130 Q N -1.721 118.058 119.800 -0.034 0.000 2.605 130 Q HA 0.276 4.615 4.340 -0.000 0.000 0.296 130 Q C 0.347 176.307 176.000 -0.067 0.000 1.056 130 Q CA -0.856 54.924 55.803 -0.038 0.000 0.778 130 Q CB 1.127 29.849 28.738 -0.027 0.000 1.497 130 Q HN -0.033 nan 8.270 nan 0.000 0.443 131 T N -4.622 109.893 114.554 -0.064 0.000 3.009 131 T HA 0.155 4.505 4.350 -0.000 0.000 0.267 131 T C 1.076 175.746 174.700 -0.050 0.000 0.942 131 T CA 0.485 62.524 62.100 -0.103 0.000 0.883 131 T CB 0.073 68.891 68.868 -0.084 0.000 1.192 131 T HN 0.508 nan 8.240 nan 0.000 0.524 132 E N 2.064 122.255 120.200 -0.015 0.000 2.077 132 E HA 0.068 4.418 4.350 -0.000 0.000 0.193 132 E C 0.276 176.897 176.600 0.035 0.000 0.989 132 E CA 0.810 57.216 56.400 0.010 0.000 0.800 132 E CB -0.431 29.276 29.700 0.012 0.000 0.746 132 E HN 0.711 nan 8.360 nan 0.000 0.452 133 I N 1.448 122.044 120.570 0.044 0.000 2.312 133 I HA 0.306 4.476 4.170 -0.000 0.000 0.291 133 I C 0.163 176.369 176.117 0.149 0.000 1.031 133 I CA -0.705 60.648 61.300 0.090 0.000 1.293 133 I CB 1.259 39.300 38.000 0.070 0.000 1.403 133 I HN 0.079 nan 8.210 nan 0.000 0.484 134 A N 7.187 130.115 122.820 0.180 0.000 2.287 134 A HA 0.754 5.074 4.320 -0.000 0.000 0.273 134 A C -0.885 176.817 177.584 0.198 0.000 1.091 134 A CA -0.086 52.078 52.037 0.211 0.000 0.817 134 A CB 0.563 19.734 19.000 0.285 0.000 1.069 134 A HN 0.732 nan 8.150 nan 0.000 0.492 135 Y N -2.602 117.747 120.300 0.082 0.000 2.565 135 Y HA 0.702 5.252 4.550 -0.000 0.000 0.330 135 Y C -0.084 175.755 175.900 -0.101 0.000 1.150 135 Y CA -0.469 57.493 58.100 -0.231 0.000 1.055 135 Y CB 0.618 38.983 38.460 -0.160 0.000 1.337 135 Y HN 1.144 nan 8.280 nan 0.000 0.457 136 G N 0.125 108.923 108.800 -0.003 0.000 2.782 136 G HA2 0.687 4.646 3.960 -0.000 0.000 0.304 136 G HA3 0.687 4.646 3.960 -0.000 0.000 0.304 136 G C -1.207 173.784 174.900 0.152 0.000 1.315 136 G CA -0.387 44.703 45.100 -0.017 0.000 0.791 136 G HN 1.259 nan 8.290 nan 0.000 0.519 137 T N -2.760 111.983 114.554 0.316 0.000 2.696 137 T HA 0.645 4.995 4.350 -0.000 0.000 0.291 137 T C -0.711 174.351 174.700 0.603 0.000 1.095 137 T CA -0.636 61.654 62.100 0.316 0.000 1.026 137 T CB 1.354 70.405 68.868 0.305 0.000 1.390 137 T HN 0.908 nan 8.240 nan 0.000 0.513 138 L N 1.554 123.044 121.223 0.446 0.000 2.483 138 L HA 0.295 4.635 4.340 -0.000 0.000 0.276 138 L C 1.254 178.327 176.870 0.339 0.000 1.213 138 L CA 0.457 55.553 54.840 0.426 0.000 0.843 138 L CB 0.220 42.474 42.059 0.326 0.000 1.107 138 L HN 0.927 nan 8.230 nan 0.000 0.487 139 D N 0.383 120.937 120.400 0.256 0.000 2.392 139 D HA 0.008 4.648 4.640 -0.000 0.000 0.228 139 D C -0.132 176.162 176.300 -0.010 0.000 1.003 139 D CA 1.004 55.043 54.000 0.064 0.000 0.917 139 D CB 0.232 41.082 40.800 0.085 0.000 0.890 139 D HN 0.609 nan 8.370 nan 0.000 0.532 140 S N -2.725 113.026 115.700 0.084 0.000 2.615 140 S HA 0.739 5.209 4.470 -0.000 0.000 0.269 140 S C -0.038 174.637 174.600 0.125 0.000 1.161 140 S CA -0.345 57.901 58.200 0.077 0.000 0.817 140 S CB 1.653 64.906 63.200 0.088 0.000 1.131 140 S HN 0.442 nan 8.310 nan 0.000 0.467 141 G N 0.789 109.652 108.800 0.105 0.000 2.462 141 G HA2 0.183 4.143 3.960 -0.000 0.000 0.685 141 G HA3 0.183 4.143 3.960 -0.000 0.000 0.685 141 G C 0.547 175.471 174.900 0.039 0.000 1.295 141 G CA 0.461 45.612 45.100 0.086 0.000 0.941 141 G HN 2.024 nan 8.290 nan 0.000 0.554 142 S N -1.405 114.292 115.700 -0.005 0.000 2.399 142 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 142 S C 2.171 176.771 174.600 0.000 0.000 1.022 142 S CA 2.651 60.842 58.200 -0.015 0.000 0.983 142 S CB -0.505 62.660 63.200 -0.060 0.000 0.803 142 S HN 1.096 nan 8.310 nan 0.000 0.480 143 T N 2.115 116.674 114.554 0.008 0.000 2.732 143 T HA 0.009 4.358 4.350 -0.000 0.000 0.261 143 T C 1.774 176.624 174.700 0.250 0.000 1.040 143 T CA 1.437 63.580 62.100 0.072 0.000 1.145 143 T CB -0.294 68.611 68.868 0.061 0.000 0.866 143 T HN 0.517 nan 8.240 nan 0.000 0.427 144 K N 0.975 121.502 120.400 0.211 0.000 2.063 144 K HA -0.158 4.161 4.320 -0.000 0.000 0.208 144 K C 2.195 178.792 176.600 -0.005 0.000 1.048 144 K CA 1.502 57.923 56.287 0.224 0.000 0.928 144 K CB -0.046 32.536 32.500 0.136 0.000 0.713 144 K HN 0.385 nan 8.250 nan 0.000 0.442 145 E N -0.370 119.808 120.200 -0.037 0.000 2.110 145 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 145 E C 1.712 178.209 176.600 -0.172 0.000 0.988 145 E CA 1.237 57.553 56.400 -0.139 0.000 0.804 145 E CB -0.188 29.474 29.700 -0.063 0.000 0.745 145 E HN 0.330 nan 8.360 nan 0.000 0.458 146 F N 0.247 120.054 119.950 -0.239 0.000 2.126 146 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 146 F C 1.623 177.152 175.800 -0.452 0.000 1.096 146 F CA 1.428 59.211 58.000 -0.362 0.000 1.255 146 F CB -0.125 38.592 39.000 -0.472 0.000 0.997 146 F HN -0.063 nan 8.300 nan 0.000 0.479 147 F N 0.347 120.192 119.950 -0.175 0.000 2.259 147 F HA 0.004 4.531 4.527 0.000 0.000 0.298 147 F C 2.645 178.048 175.800 -0.662 0.000 1.088 147 F CA 1.378 59.244 58.000 -0.222 0.000 1.358 147 F CB -0.744 38.355 39.000 0.166 0.000 1.040 147 F HN -0.133 nan 8.300 nan 0.000 0.505 148 R N 1.192 121.083 120.500 -1.014 0.000 2.081 148 R HA -0.182 4.158 4.340 -0.000 0.000 0.235 148 R C 2.309 178.234 176.300 -0.626 0.000 1.131 148 R CA 1.921 57.139 56.100 -1.470 0.000 0.960 148 R CB -0.126 29.517 30.300 -1.095 0.000 0.856 148 R HN 0.347 nan 8.270 nan 0.000 0.436 149 R N -0.518 119.712 120.500 -0.450 0.000 2.223 149 R HA 0.152 4.492 4.340 -0.000 0.000 0.198 149 R C 0.777 176.912 176.300 -0.274 0.000 0.984 149 R CA 0.377 56.301 56.100 -0.292 0.000 1.018 149 R CB -0.165 29.984 30.300 -0.252 0.000 0.945 149 R HN -0.077 nan 8.270 nan 0.000 0.479 150 S N 0.867 116.330 115.700 -0.395 0.000 2.573 150 S HA -0.021 4.449 4.470 -0.000 0.000 0.297 150 S C 0.360 174.897 174.600 -0.105 0.000 1.280 150 S CA -0.050 57.953 58.200 -0.328 0.000 1.061 150 S CB 0.564 63.524 63.200 -0.400 0.000 0.812 150 S HN 0.502 nan 8.310 nan 0.000 0.500 151 K N 3.357 123.713 120.400 -0.074 0.000 2.358 151 K HA 0.233 4.553 4.320 -0.000 0.000 0.197 151 K C -0.082 176.511 176.600 -0.011 0.000 1.025 151 K CA -0.204 56.068 56.287 -0.026 0.000 1.104 151 K CB 0.245 32.725 32.500 -0.033 0.000 0.855 151 K HN 0.525 nan 8.250 nan 0.000 0.531 152 I N 1.579 122.147 120.570 -0.003 0.000 2.496 152 I HA -0.004 4.166 4.170 -0.000 0.000 0.285 152 I C 1.693 177.771 176.117 -0.065 0.000 1.080 152 I CA 0.199 61.454 61.300 -0.075 0.000 1.404 152 I CB 0.785 38.657 38.000 -0.215 0.000 1.403 152 I HN 0.114 nan 8.210 nan 0.000 0.539 153 A N 6.810 129.583 122.820 -0.078 0.000 1.892 153 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 153 A C 2.203 179.778 177.584 -0.014 0.000 1.188 153 A CA 2.022 54.041 52.037 -0.030 0.000 0.631 153 A CB -0.650 18.327 19.000 -0.038 0.000 0.822 153 A HN 0.603 nan 8.150 nan 0.000 0.447 154 V N -1.002 118.835 119.914 -0.129 0.000 2.295 154 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 154 V C 2.364 178.551 176.094 0.156 0.000 1.049 154 V CA 2.098 64.353 62.300 -0.074 0.000 1.024 154 V CB -1.030 30.651 31.823 -0.237 0.000 0.648 154 V HN 0.552 nan 8.190 nan 0.000 0.447 155 F N 0.701 120.776 119.950 0.209 0.000 2.234 155 F HA -0.102 4.425 4.527 -0.000 0.000 0.299 155 F C 2.223 178.256 175.800 0.389 0.000 1.087 155 F CA 1.381 59.591 58.000 0.350 0.000 1.340 155 F CB -1.048 38.031 39.000 0.131 0.000 1.031 155 F HN 0.293 nan 8.300 nan 0.000 0.500 156 D N 0.230 120.867 120.400 0.394 0.000 2.149 156 D HA -0.161 4.479 4.640 -0.000 0.000 0.201 156 D C 2.220 178.738 176.300 0.363 0.000 0.972 156 D CA 1.096 55.311 54.000 0.358 0.000 0.835 156 D CB -0.084 40.843 40.800 0.212 0.000 0.966 156 D HN 0.170 nan 8.370 nan 0.000 0.476 157 K N -0.469 120.101 120.400 0.284 0.000 2.097 157 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 157 K C 2.114 178.914 176.600 0.333 0.000 1.049 157 K CA 0.975 57.408 56.287 0.243 0.000 0.933 157 K CB -0.067 32.535 32.500 0.171 0.000 0.717 157 K HN 0.188 nan 8.250 nan 0.000 0.442 158 M N -0.342 119.523 119.600 0.441 0.000 2.117 158 M HA -0.194 4.286 4.480 -0.000 0.000 0.262 158 M C 2.075 178.660 176.300 0.475 0.000 1.065 158 M CA 1.644 57.272 55.300 0.547 0.000 1.114 158 M CB -0.447 32.496 32.600 0.572 0.000 1.361 158 M HN 0.415 nan 8.290 nan 0.000 0.408 159 W N 0.969 122.456 121.300 0.310 0.000 2.355 159 W HA -0.203 4.457 4.660 -0.000 0.000 0.309 159 W C 1.764 178.377 176.519 0.156 0.000 1.206 159 W CA 1.734 59.221 57.345 0.236 0.000 1.284 159 W CB -0.353 29.278 29.460 0.284 0.000 1.145 159 W HN 0.142 nan 8.180 nan 0.000 0.502 160 T N 0.438 115.036 114.554 0.073 0.000 2.759 160 T HA -0.320 4.030 4.350 -0.000 0.000 0.269 160 T C 1.297 175.924 174.700 -0.123 0.000 1.042 160 T CA 2.078 64.123 62.100 -0.091 0.000 1.140 160 T CB -0.817 68.089 68.868 0.065 0.000 0.864 160 T HN 0.399 nan 8.240 nan 0.000 0.455 161 Y N 1.451 121.687 120.300 -0.108 0.000 2.153 161 Y HA 0.008 4.557 4.550 -0.000 0.000 0.289 161 Y C 2.244 177.971 175.900 -0.288 0.000 1.127 161 Y CA 1.127 59.128 58.100 -0.165 0.000 1.131 161 Y CB -0.555 37.827 38.460 -0.129 0.000 0.995 161 Y HN 0.099 nan 8.280 nan 0.000 0.505 162 M N 0.824 119.925 119.600 -0.831 0.000 2.108 162 M HA -0.205 4.275 4.480 -0.000 0.000 0.261 162 M C 2.307 178.178 176.300 -0.714 0.000 1.066 162 M CA 2.360 57.063 55.300 -0.995 0.000 1.107 162 M CB -0.451 31.815 32.600 -0.558 0.000 1.356 162 M HN 0.371 nan 8.290 nan 0.000 0.406 163 R N -0.765 119.347 120.500 -0.647 0.000 2.237 163 R HA 0.009 4.349 4.340 -0.000 0.000 0.219 163 R C 1.302 177.415 176.300 -0.311 0.000 1.080 163 R CA 1.501 57.299 56.100 -0.503 0.000 0.995 163 R CB -0.335 29.352 30.300 -1.022 0.000 0.875 163 R HN 0.110 nan 8.270 nan 0.000 0.462 164 S N 0.067 115.553 115.700 -0.356 0.000 2.523 164 S HA 0.333 4.802 4.470 -0.000 0.000 0.217 164 S C 0.487 174.944 174.600 -0.238 0.000 0.996 164 S CA -0.079 57.981 58.200 -0.234 0.000 0.921 164 S CB 0.834 63.931 63.200 -0.173 0.000 0.829 164 S HN 0.525 nan 8.310 nan 0.000 0.495 165 A N 2.180 124.759 122.820 -0.403 0.000 2.498 165 A HA 0.360 4.680 4.320 -0.000 0.000 0.239 165 A C 0.213 177.675 177.584 -0.204 0.000 1.068 165 A CA 0.430 52.245 52.037 -0.370 0.000 0.766 165 A CB 0.243 18.838 19.000 -0.675 0.000 1.003 165 A HN 0.268 nan 8.150 nan 0.000 0.497 166 E N 1.696 121.823 120.200 -0.121 0.000 2.287 166 E HA 0.364 4.714 4.350 -0.000 0.000 0.274 166 E C -2.516 174.056 176.600 -0.047 0.000 0.896 166 E CA -1.213 55.143 56.400 -0.073 0.000 0.788 166 E CB 1.282 30.951 29.700 -0.051 0.000 1.244 166 E HN 0.637 nan 8.360 nan 0.000 0.408 167 P HA 0.040 nan 4.420 nan 0.000 0.270 167 P C -0.200 177.053 177.300 -0.078 0.000 1.223 167 P CA -0.237 62.833 63.100 -0.050 0.000 0.785 167 P CB 0.529 32.202 31.700 -0.044 0.000 0.923 168 S N 0.079 115.743 115.700 -0.060 0.000 2.558 168 S HA 0.026 4.495 4.470 -0.000 0.000 0.291 168 S C 1.044 175.569 174.600 -0.124 0.000 1.306 168 S CA -0.221 57.939 58.200 -0.068 0.000 1.056 168 S CB 0.011 63.239 63.200 0.046 0.000 0.836 168 S HN 0.332 nan 8.310 nan 0.000 0.504 169 V N 3.055 122.793 119.914 -0.292 0.000 3.650 169 V HA 0.435 4.555 4.120 -0.000 0.000 0.271 169 V C 0.178 176.170 176.094 -0.170 0.000 1.281 169 V CA -0.149 62.008 62.300 -0.239 0.000 1.120 169 V CB -1.071 30.507 31.823 -0.409 0.000 0.856 169 V HN 0.616 nan 8.190 nan 0.000 0.443 170 F N 1.817 121.818 119.950 0.086 0.000 2.371 170 F HA 0.684 5.211 4.527 -0.001 0.000 0.329 170 F C 0.353 176.225 175.800 0.121 0.000 1.107 170 F CA -0.668 57.419 58.000 0.145 0.000 1.137 170 F CB 1.493 40.559 39.000 0.109 0.000 1.214 170 F HN 0.047 nan 8.300 nan 0.000 0.536 171 V N 0.395 120.534 119.914 0.376 0.000 2.960 171 V HA 0.592 4.712 4.120 -0.000 0.000 0.315 171 V C 0.422 176.643 176.094 0.210 0.000 1.087 171 V CA -1.110 61.314 62.300 0.206 0.000 0.982 171 V CB 2.159 34.044 31.823 0.104 0.000 1.039 171 V HN 0.786 nan 8.190 nan 0.000 0.437 172 R N 0.618 121.198 120.500 0.133 0.000 2.246 172 R HA 0.221 4.561 4.340 -0.000 0.000 0.199 172 R C 0.523 176.902 176.300 0.131 0.000 0.984 172 R CA 1.098 57.271 56.100 0.122 0.000 1.015 172 R CB 0.275 30.620 30.300 0.076 0.000 0.930 172 R HN 0.984 nan 8.270 nan 0.000 0.475 173 T N -4.684 109.945 114.554 0.124 0.000 2.883 173 T HA 0.220 4.570 4.350 -0.000 0.000 0.301 173 T C 0.815 175.605 174.700 0.151 0.000 1.158 173 T CA -0.821 61.359 62.100 0.133 0.000 1.007 173 T CB 2.092 71.007 68.868 0.077 0.000 1.186 173 T HN -0.219 nan 8.240 nan 0.000 0.499 174 T N 1.426 116.106 114.554 0.210 0.000 2.708 174 T HA -0.051 4.299 4.350 -0.000 0.000 0.266 174 T C 2.442 177.198 174.700 0.093 0.000 1.037 174 T CA 1.759 64.007 62.100 0.247 0.000 1.146 174 T CB -0.895 68.160 68.868 0.312 0.000 0.865 174 T HN 0.884 nan 8.240 nan 0.000 0.435 175 A N 1.644 124.516 122.820 0.088 0.000 1.948 175 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 175 A C 2.183 179.757 177.584 -0.016 0.000 1.177 175 A CA 1.935 54.001 52.037 0.048 0.000 0.636 175 A CB -0.613 18.419 19.000 0.053 0.000 0.815 175 A HN 0.629 nan 8.150 nan 0.000 0.449 176 E N -0.993 119.185 120.200 -0.038 0.000 2.152 176 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 176 E C 2.150 178.635 176.600 -0.192 0.000 0.983 176 E CA 0.603 56.954 56.400 -0.082 0.000 0.818 176 E CB -0.313 29.358 29.700 -0.048 0.000 0.758 176 E HN 0.626 nan 8.360 nan 0.000 0.467 177 G N 0.943 109.520 108.800 -0.371 0.000 2.402 177 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 177 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 177 G C 1.743 176.365 174.900 -0.463 0.000 1.162 177 G CA 0.507 45.095 45.100 -0.854 0.000 0.777 177 G HN 0.098 nan 8.290 nan 0.000 0.539 178 V N 1.643 121.411 119.914 -0.244 0.000 2.295 178 V HA -0.144 3.975 4.120 -0.000 0.000 0.246 178 V C 3.342 179.434 176.094 -0.003 0.000 1.049 178 V CA 2.061 64.351 62.300 -0.017 0.000 1.024 178 V CB -0.887 30.967 31.823 0.052 0.000 0.648 178 V HN 0.461 nan 8.190 nan 0.000 0.447 179 A N -0.144 122.654 122.820 -0.036 0.000 1.933 179 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 179 A C 2.386 179.948 177.584 -0.038 0.000 1.175 179 A CA 2.143 54.164 52.037 -0.027 0.000 0.628 179 A CB -0.572 18.406 19.000 -0.036 0.000 0.814 179 A HN 0.498 nan 8.150 nan 0.000 0.444 180 R N -0.541 119.905 120.500 -0.090 0.000 2.081 180 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 180 R C 1.944 178.268 176.300 0.040 0.000 1.131 180 R CA 1.635 57.643 56.100 -0.154 0.000 0.960 180 R CB -0.395 29.621 30.300 -0.474 0.000 0.856 180 R HN 0.303 nan 8.270 nan 0.000 0.436 181 V N 0.888 120.924 119.914 0.204 0.000 2.261 181 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 181 V C 2.356 178.533 176.094 0.139 0.000 1.047 181 V CA 2.063 64.524 62.300 0.269 0.000 1.015 181 V CB -0.498 31.463 31.823 0.229 0.000 0.642 181 V HN 0.381 nan 8.190 nan 0.000 0.446 182 R N 0.570 121.122 120.500 0.086 0.000 2.120 182 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 182 R C 2.109 178.433 176.300 0.041 0.000 1.123 182 R CA 1.622 57.755 56.100 0.056 0.000 0.975 182 R CB -0.225 30.098 30.300 0.038 0.000 0.866 182 R HN 0.675 nan 8.270 nan 0.000 0.446 183 K N -0.977 119.441 120.400 0.029 0.000 2.358 183 K HA 0.200 4.519 4.320 -0.000 0.000 0.197 183 K C 0.727 177.339 176.600 0.021 0.000 1.025 183 K CA 0.333 56.629 56.287 0.015 0.000 1.104 183 K CB 0.795 33.291 32.500 -0.006 0.000 0.855 183 K HN -0.175 nan 8.250 nan 0.000 0.531 184 S N 1.598 117.327 115.700 0.049 0.000 2.577 184 S HA 0.130 4.600 4.470 -0.000 0.000 0.219 184 S C -0.481 174.160 174.600 0.070 0.000 0.962 184 S CA -0.367 57.871 58.200 0.063 0.000 0.921 184 S CB -0.132 63.139 63.200 0.118 0.000 0.789 184 S HN 0.369 nan 8.310 nan 0.000 0.497 185 K N 0.628 121.062 120.400 0.057 0.000 3.077 185 K HA -0.219 4.101 4.320 -0.000 0.000 0.264 185 K C 0.803 177.438 176.600 0.058 0.000 1.008 185 K CA 0.279 56.595 56.287 0.049 0.000 0.740 185 K CB -2.293 30.230 32.500 0.037 0.000 1.273 185 K HN 0.589 nan 8.250 nan 0.000 0.477 186 G N -0.023 108.822 108.800 0.075 0.000 2.162 186 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.260 186 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.260 186 G C 0.547 175.499 174.900 0.087 0.000 0.976 186 G CA 0.613 45.758 45.100 0.074 0.000 0.655 186 G HN 0.254 nan 8.290 nan 0.000 0.533 187 K N -0.867 119.601 120.400 0.112 0.000 2.387 187 K HA 0.304 4.624 4.320 -0.000 0.000 0.198 187 K C -0.183 176.546 176.600 0.214 0.000 1.022 187 K CA -0.196 56.167 56.287 0.126 0.000 1.128 187 K CB 0.388 32.948 32.500 0.100 0.000 0.853 187 K HN 0.586 nan 8.250 nan 0.000 0.523 188 Y N 0.165 120.512 120.300 0.078 0.000 2.396 188 Y HA 0.486 5.036 4.550 0.001 0.000 0.332 188 Y C -1.556 174.426 175.900 0.137 0.000 1.034 188 Y CA -1.326 56.839 58.100 0.108 0.000 1.057 188 Y CB 1.543 40.049 38.460 0.077 0.000 1.220 188 Y HN -0.016 nan 8.280 nan 0.000 0.440 189 A N 5.046 127.608 122.820 -0.430 0.000 2.350 189 A HA 0.665 4.984 4.320 -0.000 0.000 0.324 189 A C -2.418 174.920 177.584 -0.411 0.000 1.118 189 A CA -0.573 51.315 52.037 -0.249 0.000 0.783 189 A CB 0.878 19.814 19.000 -0.106 0.000 1.236 189 A HN 0.694 nan 8.150 nan 0.000 0.457 190 Y N 1.694 121.849 120.300 -0.241 0.000 2.364 190 Y HA 0.614 5.165 4.550 0.000 0.000 0.340 190 Y C -1.025 174.879 175.900 0.007 0.000 0.975 190 Y CA -1.162 56.878 58.100 -0.099 0.000 1.089 190 Y CB 1.474 39.997 38.460 0.105 0.000 1.192 190 Y HN 0.556 nan 8.280 nan 0.000 0.454 191 L N 8.043 129.003 121.223 -0.438 0.000 2.257 191 L HA 0.575 4.915 4.340 -0.000 0.000 0.290 191 L C -0.628 175.921 176.870 -0.535 0.000 1.044 191 L CA -0.354 54.296 54.840 -0.317 0.000 0.810 191 L CB 0.549 42.543 42.059 -0.108 0.000 1.193 191 L HN 0.660 nan 8.230 nan 0.000 0.425 192 L N -0.232 120.805 121.223 -0.310 0.000 2.502 192 L HA 0.641 4.980 4.340 -0.000 0.000 0.253 192 L C -0.868 175.967 176.870 -0.058 0.000 1.070 192 L CA -1.119 53.603 54.840 -0.196 0.000 0.871 192 L CB 1.821 43.825 42.059 -0.092 0.000 1.487 192 L HN 0.317 nan 8.230 nan 0.000 0.408 193 E N 0.686 120.887 120.200 0.002 0.000 2.384 193 E HA 0.078 4.428 4.350 -0.000 0.000 0.266 193 E C 0.937 177.585 176.600 0.080 0.000 1.012 193 E CA 0.453 56.860 56.400 0.011 0.000 0.901 193 E CB 1.340 31.072 29.700 0.053 0.000 0.967 193 E HN 0.754 nan 8.360 nan 0.000 0.435 194 S N 1.968 117.683 115.700 0.024 0.000 2.392 194 S HA -0.302 4.168 4.470 -0.000 0.000 0.232 194 S C 1.957 176.660 174.600 0.172 0.000 1.041 194 S CA 2.036 60.275 58.200 0.065 0.000 1.026 194 S CB -0.963 62.234 63.200 -0.005 0.000 0.845 194 S HN 0.741 nan 8.310 nan 0.000 0.465 195 T N 0.635 115.312 114.554 0.205 0.000 2.652 195 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 195 T C 1.762 176.835 174.700 0.621 0.000 1.039 195 T CA 1.693 64.029 62.100 0.393 0.000 1.153 195 T CB -0.648 68.506 68.868 0.477 0.000 0.863 195 T HN 0.309 nan 8.240 nan 0.000 0.428 196 M N 2.000 121.901 119.600 0.502 0.000 2.175 196 M HA 0.073 4.552 4.480 -0.000 0.000 0.264 196 M C 2.315 178.844 176.300 0.382 0.000 1.063 196 M CA 1.049 56.613 55.300 0.439 0.000 1.119 196 M CB -1.024 31.811 32.600 0.392 0.000 1.377 196 M HN 0.225 nan 8.290 nan 0.000 0.415 197 N N 0.560 119.445 118.700 0.309 0.000 2.069 197 N HA -0.176 4.564 4.740 -0.000 0.000 0.191 197 N C 1.544 177.203 175.510 0.248 0.000 1.031 197 N CA 1.623 54.818 53.050 0.242 0.000 0.852 197 N CB -0.076 38.516 38.487 0.175 0.000 1.018 197 N HN 0.478 nan 8.380 nan 0.000 0.423 198 E N -1.343 119.046 120.200 0.315 0.000 2.150 198 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 198 E C 1.624 178.454 176.600 0.384 0.000 0.985 198 E CA 0.725 57.340 56.400 0.358 0.000 0.814 198 E CB -0.191 29.757 29.700 0.413 0.000 0.752 198 E HN 0.497 nan 8.360 nan 0.000 0.466 199 Y N 1.186 121.626 120.300 0.233 0.000 2.163 199 Y HA -0.186 4.364 4.550 -0.001 0.000 0.288 199 Y C 1.908 177.777 175.900 -0.052 0.000 1.136 199 Y CA 1.174 59.190 58.100 -0.140 0.000 1.147 199 Y CB -0.067 38.061 38.460 -0.555 0.000 0.987 199 Y HN -0.059 nan 8.280 nan 0.000 0.509 200 I N 1.108 121.613 120.570 -0.109 0.000 2.286 200 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 200 I C 2.387 178.435 176.117 -0.114 0.000 1.115 200 I CA 1.786 62.983 61.300 -0.171 0.000 1.392 200 I CB -1.355 36.681 38.000 0.060 0.000 1.065 200 I HN 0.446 nan 8.210 nan 0.000 0.418 201 E N 0.573 120.773 120.200 0.000 0.000 2.265 201 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 201 E C 1.158 177.762 176.600 0.007 0.000 0.996 201 E CA 0.835 57.255 56.400 0.034 0.000 0.832 201 E CB 0.259 30.017 29.700 0.096 0.000 0.756 201 E HN 0.419 nan 8.360 nan 0.000 0.491 202 Q N 0.440 120.214 119.800 -0.044 0.000 2.201 202 Q HA 0.152 4.492 4.340 -0.000 0.000 0.217 202 Q C -0.472 175.448 176.000 -0.134 0.000 0.860 202 Q CA 0.103 55.887 55.803 -0.033 0.000 0.984 202 Q CB 0.746 29.522 28.738 0.064 0.000 1.095 202 Q HN 0.035 nan 8.270 nan 0.000 0.477 203 R N 0.489 120.877 120.500 -0.186 0.000 2.670 203 R HA 0.428 4.768 4.340 -0.000 0.000 0.289 203 R C 0.023 176.268 176.300 -0.093 0.000 0.965 203 R CA -0.688 55.297 56.100 -0.190 0.000 0.899 203 R CB 1.587 31.690 30.300 -0.330 0.000 1.173 203 R HN -0.026 nan 8.270 nan 0.000 0.456 204 K N 2.598 122.963 120.400 -0.059 0.000 2.380 204 K HA 0.058 4.378 4.320 -0.000 0.000 0.267 204 K C -1.328 175.258 176.600 -0.024 0.000 0.990 204 K CA -0.949 55.321 56.287 -0.028 0.000 0.946 204 K CB 0.456 32.947 32.500 -0.015 0.000 0.937 204 K HN 0.317 nan 8.250 nan 0.000 0.491 205 P HA 0.044 nan 4.420 nan 0.000 0.256 205 P C -0.673 176.628 177.300 0.000 0.000 1.335 205 P CA 0.069 63.168 63.100 -0.002 0.000 0.808 205 P CB -0.436 31.267 31.700 0.005 0.000 1.305 206 c N 1.054 119.650 118.600 -0.006 0.000 4.235 206 c HA -0.117 4.453 4.570 -0.000 0.000 0.301 206 c C 1.096 175.194 174.090 0.013 0.000 1.409 206 c CA 0.946 57.275 56.329 0.001 0.000 2.024 206 c CB -3.130 39.382 42.510 0.004 0.000 1.286 206 c HN 0.515 nan 8.230 nan 0.000 0.746 207 D N -0.475 119.936 120.400 0.017 0.000 2.431 207 D HA 0.165 4.805 4.640 -0.000 0.000 0.213 207 D C 0.555 176.877 176.300 0.037 0.000 1.130 207 D CA 0.743 54.758 54.000 0.026 0.000 0.834 207 D CB 0.041 40.857 40.800 0.025 0.000 0.985 207 D HN 0.700 nan 8.370 nan 0.000 0.504 208 T N -2.694 111.884 114.554 0.039 0.000 2.942 208 T HA 0.697 5.047 4.350 -0.000 0.000 0.289 208 T C -0.260 174.473 174.700 0.055 0.000 1.044 208 T CA -0.956 61.177 62.100 0.055 0.000 1.023 208 T CB 2.502 71.411 68.868 0.069 0.000 1.123 208 T HN 0.089 nan 8.240 nan 0.000 0.512 209 M N 1.334 120.971 119.600 0.062 0.000 2.421 209 M HA 0.455 4.935 4.480 -0.000 0.000 0.287 209 M C -1.653 174.686 176.300 0.064 0.000 1.183 209 M CA -0.755 54.581 55.300 0.059 0.000 0.916 209 M CB 2.405 35.032 32.600 0.044 0.000 1.701 209 M HN 0.879 nan 8.290 nan 0.000 0.470 210 K N 3.971 124.411 120.400 0.066 0.000 2.248 210 K HA 0.574 4.894 4.320 -0.000 0.000 0.281 210 K C -1.285 175.339 176.600 0.041 0.000 1.054 210 K CA -0.573 55.751 56.287 0.062 0.000 0.903 210 K CB 0.767 33.312 32.500 0.075 0.000 1.077 210 K HN 0.530 nan 8.250 nan 0.000 0.474 211 V N 1.163 121.095 119.914 0.030 0.000 2.628 211 V HA 0.890 5.010 4.120 -0.000 0.000 0.306 211 V C 0.260 176.362 176.094 0.014 0.000 1.045 211 V CA 0.083 62.395 62.300 0.019 0.000 0.905 211 V CB 0.651 32.483 31.823 0.013 0.000 0.997 211 V HN 1.074 nan 8.190 nan 0.000 0.436 212 G N 2.451 111.258 108.800 0.012 0.000 2.829 212 G HA2 0.324 4.284 3.960 -0.000 0.000 0.628 212 G HA3 0.324 4.284 3.960 -0.000 0.000 0.628 212 G C 0.178 175.083 174.900 0.008 0.000 1.412 212 G CA -0.130 44.978 45.100 0.012 0.000 0.864 212 G HN 1.989 nan 8.290 nan 0.000 0.544 213 G N -0.830 107.974 108.800 0.007 0.000 2.580 213 G HA2 0.538 4.498 3.960 -0.000 0.000 0.278 213 G HA3 0.538 4.498 3.960 -0.000 0.000 0.278 213 G C 0.248 175.137 174.900 -0.018 0.000 1.212 213 G CA -0.105 44.992 45.100 -0.005 0.000 0.939 213 G HN 0.935 nan 8.290 nan 0.000 0.513 214 N N -0.884 117.789 118.700 -0.045 0.000 2.508 214 N HA 0.107 4.847 4.740 -0.000 0.000 0.264 214 N C 0.745 176.193 175.510 -0.105 0.000 1.216 214 N CA -0.835 52.161 53.050 -0.091 0.000 0.943 214 N CB 1.302 39.718 38.487 -0.117 0.000 1.113 214 N HN 0.127 nan 8.380 nan 0.000 0.447 215 L N 0.810 121.913 121.223 -0.199 0.000 2.313 215 L HA 0.035 4.375 4.340 -0.000 0.000 0.214 215 L C 0.421 177.122 176.870 -0.281 0.000 1.119 215 L CA 1.302 55.995 54.840 -0.245 0.000 0.809 215 L CB -0.890 40.830 42.059 -0.565 0.000 0.933 215 L HN 0.704 nan 8.230 nan 0.000 0.449 216 D N -4.030 116.171 120.400 -0.331 0.000 2.759 216 D HA 0.380 5.019 4.640 -0.000 0.000 0.321 216 D C -0.809 175.364 176.300 -0.211 0.000 1.267 216 D CA -0.709 53.139 54.000 -0.253 0.000 0.933 216 D CB 1.340 41.926 40.800 -0.356 0.000 1.431 216 D HN -0.273 nan 8.370 nan 0.000 0.504 217 S N -1.013 114.582 115.700 -0.175 0.000 2.736 217 S HA 0.616 5.085 4.470 -0.000 0.000 0.285 217 S C -1.006 173.484 174.600 -0.185 0.000 1.163 217 S CA -0.679 57.418 58.200 -0.172 0.000 1.025 217 S CB 0.122 63.247 63.200 -0.125 0.000 1.030 217 S HN 0.683 nan 8.310 nan 0.000 0.486 218 K N 2.600 122.858 120.400 -0.237 0.000 2.228 218 K HA 0.882 5.201 4.320 -0.000 0.000 0.261 218 K C -0.164 176.233 176.600 -0.339 0.000 0.941 218 K CA -1.169 54.963 56.287 -0.258 0.000 0.792 218 K CB 0.637 32.982 32.500 -0.257 0.000 1.495 218 K HN 0.644 nan 8.250 nan 0.000 0.387 219 G N -0.511 108.058 108.800 -0.385 0.000 2.649 219 G HA2 0.536 4.496 3.960 -0.000 0.000 0.290 219 G HA3 0.536 4.496 3.960 -0.000 0.000 0.290 219 G C -2.045 172.554 174.900 -0.502 0.000 1.426 219 G CA -0.651 44.151 45.100 -0.495 0.000 0.794 219 G HN 0.287 nan 8.290 nan 0.000 0.483 220 Y N -0.419 119.561 120.300 -0.534 0.000 2.352 220 Y HA 0.718 5.268 4.550 -0.000 0.000 0.326 220 Y C 0.897 176.387 175.900 -0.682 0.000 1.166 220 Y CA -0.756 56.958 58.100 -0.642 0.000 1.182 220 Y CB 2.103 40.014 38.460 -0.915 0.000 1.216 220 Y HN 0.750 nan 8.280 nan 0.000 0.474 221 G N 1.881 110.664 108.800 -0.028 0.000 2.619 221 G HA2 0.624 4.584 3.960 -0.000 0.000 0.296 221 G HA3 0.624 4.584 3.960 -0.000 0.000 0.296 221 G C -1.444 173.808 174.900 0.588 0.000 1.334 221 G CA -0.943 44.324 45.100 0.279 0.000 0.934 221 G HN 0.548 nan 8.290 nan 0.000 0.476 222 I N 1.324 122.206 120.570 0.521 0.000 2.441 222 I HA 0.440 4.610 4.170 -0.000 0.000 0.287 222 I C 0.773 176.986 176.117 0.160 0.000 1.049 222 I CA -0.252 61.237 61.300 0.316 0.000 1.381 222 I CB 1.489 39.605 38.000 0.193 0.000 1.409 222 I HN 0.520 nan 8.210 nan 0.000 0.523 223 A N 4.997 127.809 122.820 -0.012 0.000 2.325 223 A HA 0.868 5.188 4.320 -0.000 0.000 0.333 223 A C -0.143 177.308 177.584 -0.222 0.000 1.155 223 A CA -0.395 51.465 52.037 -0.295 0.000 0.814 223 A CB 1.236 19.876 19.000 -0.599 0.000 1.206 223 A HN 0.727 nan 8.150 nan 0.000 0.482 224 T N -0.588 113.813 114.554 -0.254 0.000 2.883 224 T HA 0.741 5.091 4.350 -0.000 0.000 0.296 224 T C -3.206 171.359 174.700 -0.225 0.000 1.117 224 T CA -2.016 59.967 62.100 -0.196 0.000 1.006 224 T CB 1.435 70.220 68.868 -0.138 0.000 1.191 224 T HN 0.302 nan 8.240 nan 0.000 0.508 225 P HA 0.228 nan 4.420 nan 0.000 0.269 225 P C -0.388 176.810 177.300 -0.169 0.000 1.215 225 P CA -0.490 62.492 63.100 -0.196 0.000 0.780 225 P CB 0.371 31.976 31.700 -0.158 0.000 0.898 226 K N 1.691 121.988 120.400 -0.171 0.000 2.472 226 K HA 0.191 4.511 4.320 -0.000 0.000 0.280 226 K C 1.226 177.768 176.600 -0.096 0.000 1.028 226 K CA 1.294 57.503 56.287 -0.130 0.000 1.045 226 K CB -0.628 31.798 32.500 -0.123 0.000 0.902 226 K HN 0.812 nan 8.250 nan 0.000 0.478 227 G N 1.962 110.716 108.800 -0.076 0.000 2.176 227 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.253 227 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.253 227 G C 0.147 175.011 174.900 -0.059 0.000 0.979 227 G CA 0.369 45.434 45.100 -0.058 0.000 0.641 227 G HN 0.646 nan 8.290 nan 0.000 0.530 228 S N 0.619 116.275 115.700 -0.074 0.000 2.537 228 S HA 0.415 4.884 4.470 -0.000 0.000 0.286 228 S C 1.904 176.471 174.600 -0.056 0.000 1.299 228 S CA 0.971 59.126 58.200 -0.075 0.000 1.067 228 S CB 0.747 63.888 63.200 -0.097 0.000 0.864 228 S HN 1.583 nan 8.310 nan 0.000 0.494 229 S N 4.571 120.241 115.700 -0.050 0.000 2.595 229 S HA -0.046 4.424 4.470 -0.000 0.000 0.235 229 S C 1.366 175.949 174.600 -0.028 0.000 0.974 229 S CA 0.314 58.494 58.200 -0.033 0.000 0.942 229 S CB -0.247 62.937 63.200 -0.028 0.000 0.766 229 S HN 0.672 nan 8.310 nan 0.000 0.536 230 L N 1.851 123.044 121.223 -0.050 0.000 2.375 230 L HA 0.417 4.757 4.340 -0.000 0.000 0.215 230 L C 2.253 179.115 176.870 -0.013 0.000 1.108 230 L CA 1.024 55.838 54.840 -0.044 0.000 0.830 230 L CB -1.161 40.826 42.059 -0.121 0.000 0.959 230 L HN 0.341 nan 8.230 nan 0.000 0.457 231 G N 0.020 108.805 108.800 -0.025 0.000 2.553 231 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.218 231 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.218 231 G C 1.536 176.446 174.900 0.016 0.000 1.195 231 G CA 0.985 46.079 45.100 -0.010 0.000 0.779 231 G HN 0.498 nan 8.290 nan 0.000 0.577 232 N N 1.556 120.265 118.700 0.015 0.000 2.036 232 N HA -0.161 4.579 4.740 -0.000 0.000 0.195 232 N C 2.534 178.067 175.510 0.037 0.000 1.037 232 N CA 1.950 55.015 53.050 0.024 0.000 0.855 232 N CB -0.395 38.103 38.487 0.019 0.000 1.033 232 N HN 0.267 nan 8.380 nan 0.000 0.423 233 A N 0.952 123.800 122.820 0.047 0.000 1.883 233 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 233 A C 2.640 180.269 177.584 0.074 0.000 1.186 233 A CA 1.645 53.721 52.037 0.066 0.000 0.624 233 A CB -0.920 18.134 19.000 0.090 0.000 0.822 233 A HN 0.215 nan 8.150 nan 0.000 0.444 234 V N 0.764 120.727 119.914 0.082 0.000 2.343 234 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 234 V C 2.446 178.577 176.094 0.062 0.000 1.051 234 V CA 2.391 64.741 62.300 0.083 0.000 1.036 234 V CB -1.115 30.758 31.823 0.083 0.000 0.654 234 V HN 0.761 nan 8.190 nan 0.000 0.451 235 N N 0.192 118.928 118.700 0.059 0.000 2.104 235 N HA -0.151 4.589 4.740 -0.000 0.000 0.190 235 N C 1.641 177.178 175.510 0.045 0.000 1.024 235 N CA 1.635 54.721 53.050 0.060 0.000 0.853 235 N CB -0.272 38.247 38.487 0.052 0.000 1.008 235 N HN 0.457 nan 8.380 nan 0.000 0.424 236 L N -0.501 120.744 121.223 0.037 0.000 2.141 236 L HA -0.004 4.336 4.340 -0.000 0.000 0.209 236 L C 2.406 179.281 176.870 0.008 0.000 1.094 236 L CA 0.954 55.810 54.840 0.027 0.000 0.763 236 L CB -0.590 41.488 42.059 0.032 0.000 0.908 236 L HN 0.222 nan 8.230 nan 0.000 0.437 237 A N -0.044 122.780 122.820 0.005 0.000 1.902 237 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 237 A C 2.361 179.889 177.584 -0.093 0.000 1.181 237 A CA 1.677 53.678 52.037 -0.060 0.000 0.623 237 A CB -0.793 18.187 19.000 -0.033 0.000 0.818 237 A HN 0.164 nan 8.150 nan 0.000 0.443 238 V N 0.303 120.205 119.914 -0.020 0.000 2.287 238 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 238 V C 2.599 178.701 176.094 0.013 0.000 1.053 238 V CA 2.071 64.381 62.300 0.017 0.000 1.027 238 V CB -0.811 31.074 31.823 0.103 0.000 0.646 238 V HN 0.577 nan 8.190 nan 0.000 0.447 239 L N -0.159 121.072 121.223 0.015 0.000 2.012 239 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 239 L C 2.609 179.472 176.870 -0.012 0.000 1.073 239 L CA 2.271 57.118 54.840 0.011 0.000 0.748 239 L CB -0.722 41.345 42.059 0.015 0.000 0.891 239 L HN 0.346 nan 8.230 nan 0.000 0.431 240 K N 0.748 121.124 120.400 -0.038 0.000 2.063 240 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 240 K C 2.148 178.695 176.600 -0.089 0.000 1.048 240 K CA 1.348 57.600 56.287 -0.058 0.000 0.928 240 K CB -0.109 32.347 32.500 -0.074 0.000 0.713 240 K HN 0.234 nan 8.250 nan 0.000 0.442 241 L N 0.920 122.056 121.223 -0.145 0.000 2.083 241 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 241 L C 2.364 179.213 176.870 -0.036 0.000 1.083 241 L CA 1.249 56.010 54.840 -0.132 0.000 0.752 241 L CB -0.563 41.400 42.059 -0.160 0.000 0.899 241 L HN 0.362 nan 8.230 nan 0.000 0.433 242 N N 0.391 119.089 118.700 -0.004 0.000 2.135 242 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 242 N C 1.732 177.252 175.510 0.018 0.000 1.027 242 N CA 1.289 54.356 53.050 0.028 0.000 0.849 242 N CB 0.063 38.577 38.487 0.045 0.000 1.002 242 N HN 0.222 nan 8.380 nan 0.000 0.425 243 E N -0.255 119.949 120.200 0.007 0.000 2.209 243 E HA -0.162 4.187 4.350 -0.000 0.000 0.196 243 E C 1.520 178.126 176.600 0.010 0.000 0.993 243 E CA 0.791 57.196 56.400 0.009 0.000 0.819 243 E CB -0.027 29.677 29.700 0.006 0.000 0.745 243 E HN 0.558 nan 8.360 nan 0.000 0.477 244 Q N -0.929 118.874 119.800 0.005 0.000 2.451 244 Q HA 0.035 4.375 4.340 -0.000 0.000 0.206 244 Q C 1.032 177.043 176.000 0.019 0.000 0.947 244 Q CA 0.466 56.276 55.803 0.013 0.000 0.937 244 Q CB 0.735 29.479 28.738 0.011 0.000 1.025 244 Q HN 0.405 nan 8.270 nan 0.000 0.511 245 G N 1.163 109.976 108.800 0.022 0.000 2.143 245 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.249 245 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.249 245 G C 0.506 175.431 174.900 0.042 0.000 0.981 245 G CA 0.465 45.585 45.100 0.033 0.000 0.665 245 G HN 0.422 nan 8.290 nan 0.000 0.528 246 L N -0.052 121.189 121.223 0.030 0.000 2.072 246 L HA 0.234 4.574 4.340 -0.000 0.000 0.205 246 L C 2.856 179.758 176.870 0.053 0.000 1.079 246 L CA 1.650 56.508 54.840 0.029 0.000 0.752 246 L CB -0.208 41.849 42.059 -0.003 0.000 0.906 246 L HN 0.386 nan 8.230 nan 0.000 0.436 247 L N -0.476 120.789 121.223 0.071 0.000 2.046 247 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 247 L C 2.155 179.149 176.870 0.207 0.000 1.077 247 L CA 1.286 56.218 54.840 0.153 0.000 0.747 247 L CB -0.828 41.344 42.059 0.188 0.000 0.896 247 L HN 0.334 nan 8.230 nan 0.000 0.432 248 D N -0.041 120.442 120.400 0.138 0.000 2.178 248 D HA -0.157 4.483 4.640 -0.000 0.000 0.202 248 D C 2.145 178.533 176.300 0.148 0.000 0.974 248 D CA 1.023 55.100 54.000 0.128 0.000 0.841 248 D CB 0.072 40.922 40.800 0.083 0.000 0.953 248 D HN 0.233 nan 8.370 nan 0.000 0.478 249 K N 0.408 120.883 120.400 0.126 0.000 2.057 249 K HA -0.016 4.304 4.320 -0.000 0.000 0.206 249 K C 2.278 178.978 176.600 0.167 0.000 1.050 249 K CA 0.472 56.830 56.287 0.117 0.000 0.935 249 K CB -0.023 32.523 32.500 0.077 0.000 0.715 249 K HN 0.063 nan 8.250 nan 0.000 0.439 250 L N 0.700 122.045 121.223 0.205 0.000 2.083 250 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 250 L C 2.527 179.761 176.870 0.607 0.000 1.083 250 L CA 1.340 56.375 54.840 0.324 0.000 0.752 250 L CB -0.357 41.764 42.059 0.104 0.000 0.899 250 L HN 0.221 nan 8.230 nan 0.000 0.433 251 K N 0.156 120.874 120.400 0.530 0.000 2.057 251 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 251 K C 1.902 178.726 176.600 0.372 0.000 1.050 251 K CA 1.315 57.824 56.287 0.370 0.000 0.935 251 K CB 0.082 32.566 32.500 -0.027 0.000 0.715 251 K HN 0.256 nan 8.250 nan 0.000 0.439 252 N N 1.181 120.060 118.700 0.298 0.000 2.188 252 N HA -0.174 4.566 4.740 -0.000 0.000 0.184 252 N C 1.538 177.180 175.510 0.221 0.000 1.018 252 N CA 1.014 54.249 53.050 0.308 0.000 0.858 252 N CB -0.096 38.536 38.487 0.242 0.000 0.989 252 N HN 0.303 nan 8.380 nan 0.000 0.426 253 K N -0.022 120.465 120.400 0.146 0.000 2.026 253 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 253 K C 1.246 177.708 176.600 -0.229 0.000 1.048 253 K CA 1.306 57.526 56.287 -0.111 0.000 0.929 253 K CB -0.120 32.224 32.500 -0.260 0.000 0.713 253 K HN 0.172 nan 8.250 nan 0.000 0.439 254 W N -1.149 120.299 121.300 0.246 0.000 3.197 254 W HA 0.115 4.774 4.660 -0.000 0.000 0.274 254 W C 1.728 178.227 176.519 -0.033 0.000 1.297 254 W CA -0.785 56.621 57.345 0.101 0.000 1.662 254 W CB 0.157 29.644 29.460 0.045 0.000 1.106 254 W HN 0.198 nan 8.180 nan 0.000 0.663 255 W N -2.110 119.184 121.300 -0.011 0.000 3.008 255 W HA -0.010 4.650 4.660 0.000 0.000 0.259 255 W C 1.339 177.599 176.519 -0.431 0.000 1.045 255 W CA 0.781 57.931 57.345 -0.325 0.000 1.814 255 W CB -0.616 28.307 29.460 -0.894 0.000 1.089 255 W HN -0.135 nan 8.180 nan 0.000 0.606 256 Y N 0.235 120.746 120.300 0.352 0.000 2.559 256 Y HA 0.039 4.589 4.550 -0.000 0.000 0.279 256 Y C 1.897 177.860 175.900 0.106 0.000 1.117 256 Y CA -0.010 58.206 58.100 0.193 0.000 1.263 256 Y CB -1.162 37.399 38.460 0.169 0.000 1.230 256 Y HN -0.227 nan 8.280 nan 0.000 0.528 257 D N 1.205 121.728 120.400 0.204 0.000 2.192 257 D HA -0.205 4.435 4.640 -0.000 0.000 0.189 257 D C 0.839 177.173 176.300 0.056 0.000 1.007 257 D CA 1.861 55.917 54.000 0.093 0.000 0.859 257 D CB -0.197 40.607 40.800 0.008 0.000 0.936 257 D HN 0.268 nan 8.370 nan 0.000 0.447 258 K N 0.257 120.677 120.400 0.033 0.000 2.814 258 K HA 0.326 4.645 4.320 -0.000 0.000 0.213 258 K C 0.427 177.050 176.600 0.037 0.000 1.113 258 K CA -0.327 55.972 56.287 0.019 0.000 1.145 258 K CB 1.134 33.624 32.500 -0.016 0.000 0.948 258 K HN 0.021 nan 8.250 nan 0.000 0.464 259 G N 1.122 109.967 108.800 0.075 0.000 2.484 259 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.235 259 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.235 259 G C 0.181 175.101 174.900 0.032 0.000 1.282 259 G CA -0.186 44.955 45.100 0.068 0.000 0.857 259 G HN 0.388 nan 8.290 nan 0.000 0.571 260 E N 0.167 120.368 120.200 0.002 0.000 2.498 260 E HA 0.077 4.427 4.350 -0.000 0.000 0.203 260 E C 0.446 177.048 176.600 0.004 0.000 1.013 260 E CA -0.095 56.304 56.400 -0.002 0.000 0.927 260 E CB 0.579 30.266 29.700 -0.022 0.000 1.012 260 E HN 0.358 nan 8.360 nan 0.000 0.482 261 c N 1.306 119.915 118.600 0.015 0.000 2.638 261 c HA 0.519 5.089 4.570 -0.000 0.000 0.282 261 c C 1.178 175.284 174.090 0.026 0.000 1.473 261 c CA -0.282 56.057 56.329 0.018 0.000 1.781 261 c CB -0.975 41.545 42.510 0.017 0.000 2.780 261 c HN 0.617 nan 8.230 nan 0.000 0.531 262 G N 1.780 110.597 108.800 0.028 0.000 2.642 262 G HA2 0.036 3.996 3.960 -0.000 0.000 0.231 262 G HA3 0.036 3.996 3.960 -0.000 0.000 0.231 262 G C -0.341 174.581 174.900 0.036 0.000 1.338 262 G CA -0.016 45.100 45.100 0.027 0.000 0.883 262 G HN 0.717 nan 8.290 nan 0.000 0.570 263 S N 0.000 115.715 115.700 0.026 0.000 2.498 263 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 263 S CA 0.000 58.212 58.200 0.019 0.000 1.107 263 S CB 0.000 63.214 63.200 0.024 0.000 0.593 263 S HN 0.000 nan 8.310 nan 0.000 0.517