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 3ef2_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLRRGIYHIE NAGVPSAIDL KDGSSSDGTP IVGWQFTPDT INWHQLWLAE DATA SEQUENCE PIPNVADTFT LCNLFSGTYM DLYNGSSEAG TAVNGWQGTA FTTNPHQLWT DATA SEQUENCE IKKSSDGTSY KIQNYGSKTF VDLVNGDSSD GAKIAGWTGT WDEGNPHQKW DATA SEQUENCE YFNRMSVSSA EAQAAIARNP HIHGTYRGYI LDGEYLVLPN ATFTQIWKDS DATA SEQUENCE GLPGSKWREQ IYDXDDFAIA MKAAVGKWGA DSWKANGFAI FCGVMLGVNK DATA SEQUENCE AGDAAHAYNF TLTKDHADIV FFEPQNGGYL NDIGYDSYMA FY 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.724 174.600 0.206 0.000 1.055 2 S CA 0.000 58.305 58.200 0.176 0.000 1.107 2 S CB 0.000 63.309 63.200 0.181 0.000 0.593 3 L N 3.172 124.511 121.223 0.193 0.000 2.578 3 L HA 0.183 4.525 4.340 0.003 0.000 0.279 3 L C 0.292 177.247 176.870 0.143 0.000 1.227 3 L CA 0.857 55.670 54.840 -0.045 0.000 0.900 3 L CB 0.200 41.839 42.059 -0.700 0.000 1.144 3 L HN 0.534 nan 8.230 nan 0.000 0.496 4 R N 4.478 125.077 120.500 0.165 0.000 2.459 4 R HA 0.244 4.586 4.340 0.003 0.000 0.281 4 R C -0.113 176.381 176.300 0.324 0.000 1.050 4 R CA -0.835 55.422 56.100 0.261 0.000 1.055 4 R CB 0.359 30.802 30.300 0.238 0.000 1.045 4 R HN 0.676 nan 8.270 nan 0.000 0.495 5 R N 0.506 121.206 120.500 0.333 0.000 2.523 5 R HA 0.082 4.423 4.340 0.003 0.000 0.281 5 R C 0.063 176.508 176.300 0.242 0.000 0.969 5 R CA 1.398 57.686 56.100 0.314 0.000 1.093 5 R CB 0.079 30.534 30.300 0.257 0.000 0.917 5 R HN 0.894 nan 8.270 nan 0.000 0.408 6 G N 3.150 112.078 108.800 0.213 0.000 2.327 6 G HA2 0.166 4.127 3.960 0.003 0.000 0.291 6 G HA3 0.166 4.127 3.960 0.003 0.000 0.291 6 G C -1.368 173.418 174.900 -0.190 0.000 1.290 6 G CA -0.929 44.151 45.100 -0.033 0.000 0.857 6 G HN 0.513 nan 8.290 nan 0.000 0.520 7 I N 0.618 120.918 120.570 -0.450 0.000 2.336 7 I HA 0.524 4.696 4.170 0.003 0.000 0.292 7 I C -0.988 174.758 176.117 -0.619 0.000 0.991 7 I CA -0.647 60.400 61.300 -0.422 0.000 1.227 7 I CB 1.366 39.093 38.000 -0.454 0.000 1.366 7 I HN 0.396 nan 8.210 nan 0.000 0.466 8 Y N 3.845 124.127 120.300 -0.029 0.000 2.462 8 Y HA 0.358 4.910 4.550 0.003 0.000 0.346 8 Y C 0.017 175.916 175.900 -0.002 0.000 0.976 8 Y CA -0.732 57.364 58.100 -0.007 0.000 1.044 8 Y CB 1.527 39.978 38.460 -0.014 0.000 1.230 8 Y HN 0.466 nan 8.280 nan 0.000 0.455 9 H N 4.526 123.610 119.070 0.024 0.000 2.556 9 H HA 0.474 5.031 4.556 0.003 0.000 0.310 9 H C -1.192 174.066 175.328 -0.117 0.000 1.057 9 H CA -0.403 55.612 56.048 -0.056 0.000 1.264 9 H CB 0.613 30.291 29.762 -0.141 0.000 1.404 9 H HN 0.665 nan 8.280 nan 0.000 0.462 10 I N 5.282 125.567 120.570 -0.475 0.000 2.328 10 I HA 0.135 4.307 4.170 0.003 0.000 0.287 10 I C 0.023 175.972 176.117 -0.281 0.000 1.012 10 I CA -0.234 60.751 61.300 -0.524 0.000 1.195 10 I CB 1.342 38.795 38.000 -0.910 0.000 1.350 10 I HN 0.531 nan 8.210 nan 0.000 0.464 11 E N 7.266 127.452 120.200 -0.023 0.000 2.176 11 E HA 0.192 4.544 4.350 0.003 0.000 0.267 11 E C -0.578 176.203 176.600 0.301 0.000 0.893 11 E CA -0.712 55.764 56.400 0.126 0.000 0.761 11 E CB 1.280 31.029 29.700 0.081 0.000 1.133 11 E HN 0.587 nan 8.360 nan 0.000 0.409 12 N N 3.028 121.847 118.700 0.197 0.000 2.407 12 N HA -0.080 4.661 4.740 0.003 0.000 0.250 12 N C 0.493 175.910 175.510 -0.154 0.000 1.236 12 N CA 0.682 53.521 53.050 -0.351 0.000 0.879 12 N CB 1.210 39.411 38.487 -0.476 0.000 1.088 12 N HN 0.615 nan 8.380 nan 0.000 0.450 13 A N 3.084 125.680 122.820 -0.374 0.000 2.067 13 A HA 0.058 4.379 4.320 0.003 0.000 0.217 13 A C 1.764 179.319 177.584 -0.048 0.000 1.156 13 A CA 1.436 53.342 52.037 -0.218 0.000 0.683 13 A CB -0.353 18.350 19.000 -0.495 0.000 0.808 13 A HN 0.789 nan 8.150 nan 0.000 0.455 14 G N -0.865 107.861 108.800 -0.123 0.000 2.510 14 G HA2 0.351 4.312 3.960 0.003 0.000 0.212 14 G HA3 0.351 4.312 3.960 0.003 0.000 0.212 14 G C 0.527 175.417 174.900 -0.018 0.000 1.151 14 G CA 1.041 46.106 45.100 -0.059 0.000 0.817 14 G HN 1.069 nan 8.290 nan 0.000 0.534 15 V N -3.201 116.701 119.914 -0.021 0.000 3.007 15 V HA 0.681 4.803 4.120 0.003 0.000 0.311 15 V C -2.759 173.384 176.094 0.082 0.000 1.120 15 V CA -2.691 59.616 62.300 0.011 0.000 0.980 15 V CB 2.467 34.278 31.823 -0.020 0.000 1.033 15 V HN -0.040 nan 8.190 nan 0.000 0.429 16 P HA 0.272 nan 4.420 nan 0.000 0.226 16 P C -0.202 177.273 177.300 0.291 0.000 1.783 16 P CA 0.270 63.491 63.100 0.202 0.000 0.980 16 P CB -0.065 31.628 31.700 -0.013 0.000 1.967 17 S N 0.550 116.452 115.700 0.336 0.000 2.473 17 S HA 0.683 5.155 4.470 0.003 0.000 0.307 17 S C 0.107 174.959 174.600 0.420 0.000 1.094 17 S CA -0.496 57.922 58.200 0.364 0.000 1.070 17 S CB 1.791 65.121 63.200 0.218 0.000 1.019 17 S HN 0.357 nan 8.310 nan 0.000 0.480 18 A N 2.739 125.814 122.820 0.425 0.000 2.282 18 A HA 0.723 5.044 4.320 0.003 0.000 0.319 18 A C -0.089 177.599 177.584 0.173 0.000 1.121 18 A CA -0.744 51.368 52.037 0.125 0.000 0.836 18 A CB 0.234 19.111 19.000 -0.205 0.000 1.146 18 A HN 0.844 nan 8.150 nan 0.000 0.494 19 I N 1.973 122.541 120.570 -0.005 0.000 2.517 19 I HA 0.104 4.276 4.170 0.003 0.000 0.285 19 I C -0.299 175.990 176.117 0.286 0.000 1.106 19 I CA 0.430 61.704 61.300 -0.043 0.000 1.402 19 I CB 0.327 38.005 38.000 -0.537 0.000 1.399 19 I HN 0.569 nan 8.210 nan 0.000 0.535 20 D N 7.327 127.911 120.400 0.307 0.000 2.757 20 D HA 0.202 4.844 4.640 0.003 0.000 0.249 20 D C -1.202 175.270 176.300 0.285 0.000 1.168 20 D CA -0.682 53.504 54.000 0.309 0.000 0.870 20 D CB 2.352 43.322 40.800 0.282 0.000 1.411 20 D HN 0.231 nan 8.370 nan 0.000 0.525 21 L N 3.943 125.304 121.223 0.230 0.000 2.315 21 L HA 0.267 4.609 4.340 0.003 0.000 0.283 21 L C 0.337 177.180 176.870 -0.046 0.000 1.089 21 L CA -0.162 54.756 54.840 0.130 0.000 0.833 21 L CB 0.424 42.506 42.059 0.038 0.000 1.170 21 L HN 0.306 nan 8.230 nan 0.000 0.442 22 K N 4.071 124.461 120.400 -0.018 0.000 2.453 22 K HA -0.056 4.265 4.320 0.003 0.000 0.280 22 K C 0.497 176.955 176.600 -0.236 0.000 1.045 22 K CA 0.608 56.834 56.287 -0.101 0.000 1.059 22 K CB 0.093 32.603 32.500 0.018 0.000 0.901 22 K HN 0.808 nan 8.250 nan 0.000 0.475 23 D N 2.910 123.075 120.400 -0.390 0.000 3.077 23 D HA -0.190 4.451 4.640 0.003 0.000 0.217 23 D C 0.542 176.303 176.300 -0.899 0.000 1.162 23 D CA 1.811 55.522 54.000 -0.482 0.000 0.943 23 D CB -1.130 39.547 40.800 -0.205 0.000 1.122 23 D HN 0.997 nan 8.370 nan 0.000 0.413 24 G N -0.716 107.386 108.800 -1.163 0.000 2.187 24 G HA2 -0.347 3.615 3.960 0.003 0.000 0.261 24 G HA3 -0.347 3.615 3.960 0.003 0.000 0.261 24 G C 0.273 175.141 174.900 -0.054 0.000 1.000 24 G CA 1.148 45.898 45.100 -0.583 0.000 0.718 24 G HN 1.081 nan 8.290 nan 0.000 0.519 25 S N -0.545 115.080 115.700 -0.125 0.000 2.549 25 S HA 0.482 4.954 4.470 0.003 0.000 0.283 25 S C 1.634 176.209 174.600 -0.042 0.000 1.320 25 S CA 0.595 58.761 58.200 -0.056 0.000 1.058 25 S CB 0.845 64.004 63.200 -0.068 0.000 0.882 25 S HN 0.470 nan 8.310 nan 0.000 0.498 26 S N 3.154 118.821 115.700 -0.056 0.000 2.562 26 S HA 0.068 4.539 4.470 0.003 0.000 0.221 26 S C 0.606 175.155 174.600 -0.085 0.000 0.975 26 S CA -0.119 58.041 58.200 -0.067 0.000 0.918 26 S CB -0.000 63.147 63.200 -0.088 0.000 0.772 26 S HN 0.714 nan 8.310 nan 0.000 0.531 27 S N 3.082 118.725 115.700 -0.095 0.000 2.549 27 S HA 0.049 4.521 4.470 0.003 0.000 0.286 27 S C -0.075 174.389 174.600 -0.225 0.000 1.314 27 S CA -0.343 57.770 58.200 -0.143 0.000 1.062 27 S CB 0.187 63.316 63.200 -0.117 0.000 0.865 27 S HN 0.296 nan 8.310 nan 0.000 0.498 28 D N 1.576 121.730 120.400 -0.411 0.000 2.493 28 D HA 0.330 4.971 4.640 0.003 0.000 0.240 28 D C 1.293 177.181 176.300 -0.688 0.000 1.142 28 D CA 1.419 54.897 54.000 -0.870 0.000 0.872 28 D CB 0.458 40.354 40.800 -1.507 0.000 1.173 28 D HN 0.863 nan 8.370 nan 0.000 0.467 29 G N 2.037 110.608 108.800 -0.381 0.000 2.157 29 G HA2 -0.273 3.689 3.960 0.003 0.000 0.239 29 G HA3 -0.273 3.689 3.960 0.003 0.000 0.239 29 G C 0.549 175.481 174.900 0.053 0.000 0.982 29 G CA 0.122 45.244 45.100 0.037 0.000 0.650 29 G HN 0.572 nan 8.290 nan 0.000 0.527 30 T N 4.225 118.793 114.554 0.024 0.000 2.871 30 T HA 0.414 4.766 4.350 0.003 0.000 0.296 30 T C -1.645 173.114 174.700 0.099 0.000 0.998 30 T CA 0.234 62.357 62.100 0.039 0.000 1.162 30 T CB 1.348 70.225 68.868 0.016 0.000 0.947 30 T HN 0.297 nan 8.240 nan 0.000 0.536 31 P HA 0.241 nan 4.420 nan 0.000 0.271 31 P C -0.459 176.923 177.300 0.136 0.000 1.218 31 P CA -0.224 62.944 63.100 0.113 0.000 0.780 31 P CB 0.616 32.377 31.700 0.101 0.000 0.901 32 I N 2.888 123.545 120.570 0.145 0.000 2.336 32 I HA 0.298 4.470 4.170 0.003 0.000 0.292 32 I C 0.571 176.767 176.117 0.132 0.000 0.991 32 I CA -0.707 60.682 61.300 0.148 0.000 1.227 32 I CB 1.514 39.571 38.000 0.094 0.000 1.366 32 I HN 0.175 nan 8.210 nan 0.000 0.466 33 V N 2.643 122.667 119.914 0.182 0.000 3.130 33 V HA 0.836 4.958 4.120 0.003 0.000 0.310 33 V C 0.137 176.393 176.094 0.270 0.000 1.158 33 V CA -0.818 61.616 62.300 0.225 0.000 1.029 33 V CB 1.428 33.433 31.823 0.303 0.000 1.057 33 V HN 0.726 nan 8.190 nan 0.000 0.436 34 G N 1.031 109.987 108.800 0.260 0.000 2.432 34 G HA2 0.487 4.449 3.960 0.003 0.000 0.257 34 G HA3 0.487 4.449 3.960 0.003 0.000 0.257 34 G C -1.107 174.012 174.900 0.365 0.000 1.238 34 G CA -0.242 45.030 45.100 0.287 0.000 0.838 34 G HN 0.909 nan 8.290 nan 0.000 0.547 35 W N 2.411 123.820 121.300 0.182 0.000 3.479 35 W HA 0.282 4.943 4.660 0.003 0.000 0.304 35 W C -0.036 176.629 176.519 0.244 0.000 1.243 35 W CA -0.708 56.746 57.345 0.181 0.000 1.202 35 W CB 1.612 31.183 29.460 0.184 0.000 1.346 35 W HN 0.856 nan 8.180 nan 0.000 0.539 36 Q N 2.631 122.601 119.800 0.282 0.000 2.492 36 Q HA 0.453 4.795 4.340 0.003 0.000 0.238 36 Q C -0.962 175.329 176.000 0.485 0.000 1.045 36 Q CA 0.367 56.322 55.803 0.252 0.000 0.934 36 Q CB 1.040 29.786 28.738 0.013 0.000 1.276 36 Q HN 0.278 nan 8.270 nan 0.000 0.521 37 F N -2.607 117.495 119.950 0.254 0.000 2.664 37 F HA 0.664 5.192 4.527 0.003 0.000 0.317 37 F C -1.303 174.579 175.800 0.137 0.000 1.108 37 F CA -1.156 56.986 58.000 0.236 0.000 0.957 37 F CB 1.700 40.899 39.000 0.332 0.000 1.365 37 F HN 0.392 nan 8.300 nan 0.000 0.475 38 T N 2.412 117.144 114.554 0.296 0.000 2.809 38 T HA 0.462 4.813 4.350 0.003 0.000 0.296 38 T C -2.821 172.001 174.700 0.203 0.000 1.015 38 T CA -1.309 60.878 62.100 0.145 0.000 0.954 38 T CB 1.306 70.235 68.868 0.102 0.000 0.950 38 T HN 0.303 nan 8.240 nan 0.000 0.450 39 P HA 0.171 nan 4.420 nan 0.000 0.268 39 P C 0.057 177.393 177.300 0.059 0.000 1.208 39 P CA 0.185 63.382 63.100 0.160 0.000 0.777 39 P CB 0.285 32.071 31.700 0.143 0.000 0.875 40 D N -1.541 118.867 120.400 0.015 0.000 2.870 40 D HA -0.118 4.524 4.640 0.003 0.000 0.228 40 D C 0.064 176.365 176.300 0.002 0.000 1.147 40 D CA 1.571 55.569 54.000 -0.005 0.000 0.757 40 D CB -1.768 39.029 40.800 -0.005 0.000 1.091 40 D HN 0.582 nan 8.370 nan 0.000 0.429 41 T N -3.395 111.157 114.554 -0.003 0.000 2.887 41 T HA 0.651 5.003 4.350 0.003 0.000 0.292 41 T C 0.148 174.819 174.700 -0.050 0.000 1.087 41 T CA -1.039 61.066 62.100 0.008 0.000 1.009 41 T CB 2.211 71.109 68.868 0.049 0.000 1.203 41 T HN -0.046 nan 8.240 nan 0.000 0.518 42 I N 2.541 123.073 120.570 -0.063 0.000 2.436 42 I HA 0.200 4.372 4.170 0.003 0.000 0.289 42 I C 0.018 175.994 176.117 -0.235 0.000 1.083 42 I CA -0.389 60.786 61.300 -0.209 0.000 1.372 42 I CB -0.436 37.345 38.000 -0.365 0.000 1.408 42 I HN 0.689 nan 8.210 nan 0.000 0.516 43 N N 6.511 125.106 118.700 -0.174 0.000 2.602 43 N HA 0.094 4.836 4.740 0.003 0.000 0.238 43 N C 0.575 176.060 175.510 -0.042 0.000 1.084 43 N CA -0.375 52.646 53.050 -0.049 0.000 0.952 43 N CB 0.370 38.866 38.487 0.015 0.000 1.244 43 N HN 0.494 nan 8.380 nan 0.000 0.512 44 W N 0.041 121.275 121.300 -0.109 0.000 2.350 44 W HA -0.133 4.529 4.660 0.003 0.000 0.289 44 W C 1.209 177.654 176.519 -0.124 0.000 1.215 44 W CA 0.872 58.115 57.345 -0.170 0.000 1.236 44 W CB -0.154 28.972 29.460 -0.557 0.000 1.130 44 W HN 0.664 nan 8.180 nan 0.000 0.541 45 H N -1.723 117.352 119.070 0.008 0.000 2.549 45 H HA 0.178 4.736 4.556 0.003 0.000 0.279 45 H C 0.892 176.148 175.328 -0.119 0.000 1.018 45 H CA 0.108 56.094 56.048 -0.103 0.000 1.175 45 H CB 0.273 29.923 29.762 -0.187 0.000 1.485 45 H HN 0.206 nan 8.280 nan 0.000 0.543 46 Q N 0.949 120.767 119.800 0.029 0.000 2.110 46 Q HA 0.265 4.606 4.340 0.003 0.000 0.232 46 Q C -0.728 175.249 176.000 -0.038 0.000 0.810 46 Q CA -0.075 55.773 55.803 0.075 0.000 1.083 46 Q CB 1.363 30.263 28.738 0.271 0.000 1.193 46 Q HN 0.330 nan 8.270 nan 0.000 0.471 47 L N 0.566 121.583 121.223 -0.343 0.000 2.322 47 L HA 0.538 4.880 4.340 0.003 0.000 0.281 47 L C -1.221 175.259 176.870 -0.650 0.000 1.014 47 L CA -0.672 53.957 54.840 -0.352 0.000 0.815 47 L CB 1.095 42.926 42.059 -0.379 0.000 1.247 47 L HN 0.100 nan 8.230 nan 0.000 0.421 48 W N 4.310 125.508 121.300 -0.170 0.000 2.619 48 W HA 0.463 5.124 4.660 0.003 0.000 0.327 48 W C -0.743 175.704 176.519 -0.120 0.000 1.027 48 W CA -0.533 56.722 57.345 -0.150 0.000 1.233 48 W CB 1.629 30.995 29.460 -0.157 0.000 1.370 48 W HN 0.147 nan 8.180 nan 0.000 0.453 49 L N 4.194 125.432 121.223 0.025 0.000 2.283 49 L HA 0.693 5.034 4.340 0.003 0.000 0.287 49 L C 0.182 177.155 176.870 0.171 0.000 1.073 49 L CA -0.233 54.610 54.840 0.006 0.000 0.822 49 L CB 0.128 42.115 42.059 -0.120 0.000 1.186 49 L HN 0.491 nan 8.230 nan 0.000 0.436 50 A N 5.422 128.388 122.820 0.242 0.000 2.269 50 A HA 0.497 4.819 4.320 0.003 0.000 0.302 50 A C -0.160 177.636 177.584 0.353 0.000 1.266 50 A CA -0.516 51.677 52.037 0.259 0.000 0.894 50 A CB 0.021 19.047 19.000 0.044 0.000 1.147 50 A HN 0.686 nan 8.150 nan 0.000 0.537 51 E N 3.651 124.087 120.200 0.393 0.000 2.113 51 E HA 0.317 4.669 4.350 0.003 0.000 0.273 51 E C -2.680 174.155 176.600 0.391 0.000 0.924 51 E CA -1.823 54.772 56.400 0.326 0.000 0.764 51 E CB 1.593 31.326 29.700 0.055 0.000 1.104 51 E HN 0.384 nan 8.360 nan 0.000 0.406 52 P HA 0.089 nan 4.420 nan 0.000 0.271 52 P C -0.156 177.169 177.300 0.042 0.000 1.216 52 P CA -0.227 62.821 63.100 -0.087 0.000 0.771 52 P CB 0.552 32.226 31.700 -0.043 0.000 0.864 53 I N 5.028 125.522 120.570 -0.127 0.000 2.352 53 I HA 0.205 4.376 4.170 0.003 0.000 0.290 53 I C -1.994 174.066 176.117 -0.094 0.000 1.036 53 I CA -2.981 58.306 61.300 -0.023 0.000 1.336 53 I CB 0.069 37.996 38.000 -0.123 0.000 1.407 53 I HN 0.140 nan 8.210 nan 0.000 0.497 54 P HA 0.135 nan 4.420 nan 0.000 0.265 54 P C 0.183 177.423 177.300 -0.101 0.000 1.193 54 P CA 0.280 63.317 63.100 -0.104 0.000 0.765 54 P CB 0.332 31.946 31.700 -0.143 0.000 0.823 55 N N -0.768 117.878 118.700 -0.090 0.000 2.936 55 N HA -0.123 4.618 4.740 0.003 0.000 0.236 55 N C -0.750 174.708 175.510 -0.087 0.000 0.930 55 N CA 0.780 53.785 53.050 -0.075 0.000 0.966 55 N CB -1.745 36.704 38.487 -0.064 0.000 1.090 55 N HN 0.219 nan 8.380 nan 0.000 0.592 56 V N 0.514 120.349 119.914 -0.131 0.000 2.357 56 V HA 0.670 4.792 4.120 0.003 0.000 0.281 56 V C 0.603 176.593 176.094 -0.173 0.000 1.015 56 V CA -0.901 61.299 62.300 -0.166 0.000 0.827 56 V CB 1.498 33.135 31.823 -0.310 0.000 1.018 56 V HN 0.364 nan 8.190 nan 0.000 0.432 57 A N 3.366 126.126 122.820 -0.100 0.000 2.546 57 A HA 0.318 4.639 4.320 0.003 0.000 0.243 57 A C 0.947 178.473 177.584 -0.098 0.000 1.063 57 A CA 0.430 52.414 52.037 -0.088 0.000 0.757 57 A CB -0.284 18.693 19.000 -0.039 0.000 0.991 57 A HN 1.017 nan 8.150 nan 0.000 0.503 58 D N 0.580 120.903 120.400 -0.128 0.000 2.911 58 D HA -0.129 4.512 4.640 0.003 0.000 0.227 58 D C -0.146 176.124 176.300 -0.049 0.000 1.164 58 D CA 1.934 55.925 54.000 -0.015 0.000 0.782 58 D CB -1.605 39.251 40.800 0.094 0.000 1.094 58 D HN 0.615 nan 8.370 nan 0.000 0.425 59 T N 0.020 114.308 114.554 -0.444 0.000 2.863 59 T HA 0.702 5.054 4.350 0.003 0.000 0.285 59 T C -0.222 174.134 174.700 -0.573 0.000 1.009 59 T CA -0.431 61.505 62.100 -0.274 0.000 0.989 59 T CB 1.545 70.252 68.868 -0.268 0.000 1.004 59 T HN -0.029 nan 8.240 nan 0.000 0.455 60 F N 0.639 120.640 119.950 0.085 0.000 2.631 60 F HA 0.516 5.045 4.527 0.003 0.000 0.308 60 F C 0.669 176.592 175.800 0.206 0.000 1.097 60 F CA -1.173 56.906 58.000 0.131 0.000 0.952 60 F CB 1.824 40.905 39.000 0.135 0.000 1.307 60 F HN 0.542 nan 8.300 nan 0.000 0.450 61 T N 0.151 114.936 114.554 0.385 0.000 2.922 61 T HA 0.744 5.096 4.350 0.003 0.000 0.285 61 T C -0.758 174.233 174.700 0.484 0.000 1.005 61 T CA -0.709 61.651 62.100 0.435 0.000 1.061 61 T CB 1.215 70.261 68.868 0.297 0.000 1.007 61 T HN 0.511 nan 8.240 nan 0.000 0.502 62 L N 1.806 123.337 121.223 0.514 0.000 2.345 62 L HA 0.443 4.785 4.340 0.003 0.000 0.274 62 L C -0.330 176.785 176.870 0.409 0.000 0.999 62 L CA -0.916 54.133 54.840 0.348 0.000 0.849 62 L CB 1.510 43.581 42.059 0.020 0.000 1.220 62 L HN 0.857 nan 8.230 nan 0.000 0.422 63 C N 4.177 123.605 119.300 0.213 0.000 2.281 63 C HA 0.289 4.750 4.460 0.003 0.000 0.325 63 C C 0.478 175.376 174.990 -0.154 0.000 1.282 63 C CA -0.780 58.096 59.018 -0.237 0.000 1.640 63 C CB 0.609 28.047 27.740 -0.502 0.000 2.288 63 C HN 0.798 nan 8.230 nan 0.000 0.507 64 N N 4.041 122.532 118.700 -0.347 0.000 2.452 64 N HA -0.020 4.722 4.740 0.003 0.000 0.266 64 N C 0.869 176.150 175.510 -0.382 0.000 1.209 64 N CA -0.016 52.587 53.050 -0.745 0.000 0.929 64 N CB 0.713 38.724 38.487 -0.794 0.000 1.063 64 N HN 0.833 nan 8.380 nan 0.000 0.472 65 L N 5.358 126.353 121.223 -0.381 0.000 2.083 65 L HA -0.124 4.218 4.340 0.003 0.000 0.209 65 L C 1.802 178.834 176.870 0.270 0.000 1.083 65 L CA 1.599 56.294 54.840 -0.241 0.000 0.752 65 L CB -0.552 41.099 42.059 -0.680 0.000 0.899 65 L HN 0.639 nan 8.230 nan 0.000 0.433 66 F N -0.660 119.439 119.950 0.250 0.000 2.098 66 F HA -0.157 4.371 4.527 0.003 0.000 0.294 66 F C 2.720 178.583 175.800 0.104 0.000 1.107 66 F CA 1.536 59.746 58.000 0.350 0.000 1.234 66 F CB -0.505 38.691 39.000 0.327 0.000 1.002 66 F HN 0.206 nan 8.300 nan 0.000 0.472 67 S N -0.606 115.084 115.700 -0.016 0.000 2.470 67 S HA 0.195 4.667 4.470 0.003 0.000 0.225 67 S C 1.891 176.408 174.600 -0.139 0.000 1.006 67 S CA 0.576 58.686 58.200 -0.150 0.000 0.934 67 S CB -0.497 62.671 63.200 -0.053 0.000 0.778 67 S HN 0.930 nan 8.310 nan 0.000 0.517 68 G N 1.471 110.196 108.800 -0.126 0.000 2.168 68 G HA2 -0.281 3.680 3.960 0.003 0.000 0.263 68 G HA3 -0.281 3.680 3.960 0.003 0.000 0.263 68 G C 0.259 175.053 174.900 -0.177 0.000 0.977 68 G CA 0.764 45.787 45.100 -0.129 0.000 0.659 68 G HN 1.245 nan 8.290 nan 0.000 0.533 69 T N -2.213 112.252 114.554 -0.147 0.000 2.944 69 T HA 0.702 5.054 4.350 0.003 0.000 0.284 69 T C -0.219 174.428 174.700 -0.089 0.000 1.010 69 T CA -0.823 61.271 62.100 -0.010 0.000 1.025 69 T CB 2.018 70.942 68.868 0.095 0.000 1.079 69 T HN 0.279 nan 8.240 nan 0.000 0.516 70 Y N 0.539 121.010 120.300 0.285 0.000 2.387 70 Y HA 0.436 4.988 4.550 0.003 0.000 0.336 70 Y C 0.807 176.958 175.900 0.420 0.000 1.067 70 Y CA -1.318 56.993 58.100 0.352 0.000 1.114 70 Y CB 1.792 40.433 38.460 0.302 0.000 1.208 70 Y HN 0.698 nan 8.280 nan 0.000 0.458 71 M N 4.114 124.033 119.600 0.532 0.000 2.269 71 M HA 0.022 4.503 4.480 0.003 0.000 0.350 71 M C -1.067 175.613 176.300 0.634 0.000 1.429 71 M CA 0.988 56.490 55.300 0.336 0.000 1.063 71 M CB 0.078 32.520 32.600 -0.264 0.000 1.841 71 M HN 0.684 nan 8.290 nan 0.000 0.455 72 D N 6.001 126.736 120.400 0.559 0.000 2.788 72 D HA 0.224 4.865 4.640 0.003 0.000 0.247 72 D C -1.910 174.641 176.300 0.419 0.000 1.236 72 D CA -0.588 53.709 54.000 0.493 0.000 0.898 72 D CB 1.659 42.710 40.800 0.418 0.000 1.401 72 D HN 0.607 nan 8.370 nan 0.000 0.549 73 L N 5.693 127.098 121.223 0.304 0.000 2.315 73 L HA 0.255 4.597 4.340 0.003 0.000 0.283 73 L C -0.766 176.060 176.870 -0.074 0.000 1.089 73 L CA -0.372 54.564 54.840 0.160 0.000 0.833 73 L CB 0.303 42.372 42.059 0.017 0.000 1.170 73 L HN 0.337 nan 8.230 nan 0.000 0.442 74 Y N 6.679 126.919 120.300 -0.100 0.000 2.745 74 Y HA -0.015 4.536 4.550 0.003 0.000 0.335 74 Y C 1.201 176.899 175.900 -0.335 0.000 1.212 74 Y CA 0.537 58.522 58.100 -0.191 0.000 1.535 74 Y CB -0.215 38.224 38.460 -0.034 0.000 1.220 74 Y HN 0.880 nan 8.280 nan 0.000 0.531 75 N N 3.645 121.700 118.700 -1.075 0.000 2.713 75 N HA -0.225 4.517 4.740 0.003 0.000 0.251 75 N C 1.004 175.919 175.510 -0.991 0.000 1.117 75 N CA 1.447 53.921 53.050 -0.961 0.000 0.770 75 N CB -1.393 36.657 38.487 -0.729 0.000 1.137 75 N HN 1.218 nan 8.380 nan 0.000 0.566 76 G N -0.521 107.524 108.800 -1.259 0.000 2.187 76 G HA2 -0.361 3.600 3.960 0.003 0.000 0.261 76 G HA3 -0.361 3.600 3.960 0.003 0.000 0.261 76 G C 0.152 174.857 174.900 -0.326 0.000 1.000 76 G CA 1.017 45.706 45.100 -0.685 0.000 0.718 76 G HN 0.831 nan 8.290 nan 0.000 0.519 77 S N -0.023 115.510 115.700 -0.278 0.000 2.537 77 S HA 0.421 4.892 4.470 0.003 0.000 0.286 77 S C 1.764 176.291 174.600 -0.123 0.000 1.299 77 S CA 0.774 58.875 58.200 -0.164 0.000 1.067 77 S CB 0.608 63.737 63.200 -0.118 0.000 0.864 77 S HN 1.389 nan 8.310 nan 0.000 0.494 78 S N 2.852 118.485 115.700 -0.111 0.000 2.593 78 S HA 0.100 4.571 4.470 0.003 0.000 0.217 78 S C 0.455 174.992 174.600 -0.104 0.000 0.966 78 S CA -0.260 57.881 58.200 -0.098 0.000 0.914 78 S CB -0.264 62.882 63.200 -0.092 0.000 0.776 78 S HN 0.856 nan 8.310 nan 0.000 0.523 79 E N 1.746 121.879 120.200 -0.112 0.000 2.415 79 E HA 0.393 4.744 4.350 0.003 0.000 0.263 79 E C 0.146 176.609 176.600 -0.227 0.000 0.995 79 E CA -0.266 56.044 56.400 -0.150 0.000 0.915 79 E CB 0.507 30.136 29.700 -0.118 0.000 0.951 79 E HN 0.487 nan 8.360 nan 0.000 0.449 80 A N 3.431 126.013 122.820 -0.398 0.000 2.511 80 A HA 0.402 4.723 4.320 0.003 0.000 0.242 80 A C 1.176 178.317 177.584 -0.739 0.000 1.069 80 A CA 0.587 52.130 52.037 -0.823 0.000 0.763 80 A CB -0.201 17.933 19.000 -1.443 0.000 1.001 80 A HN 1.078 nan 8.150 nan 0.000 0.498 81 G N 1.889 110.364 108.800 -0.542 0.000 2.176 81 G HA2 -0.190 3.772 3.960 0.003 0.000 0.232 81 G HA3 -0.190 3.772 3.960 0.003 0.000 0.232 81 G C 0.424 175.343 174.900 0.031 0.000 0.986 81 G CA 0.298 45.325 45.100 -0.121 0.000 0.643 81 G HN 1.154 nan 8.290 nan 0.000 0.522 82 T N 1.866 116.431 114.554 0.019 0.000 2.916 82 T HA 0.514 4.865 4.350 0.003 0.000 0.303 82 T C 1.013 175.796 174.700 0.138 0.000 1.025 82 T CA 0.583 62.726 62.100 0.072 0.000 1.142 82 T CB 1.217 70.110 68.868 0.042 0.000 0.947 82 T HN 1.424 nan 8.240 nan 0.000 0.544 83 A N 3.480 126.389 122.820 0.149 0.000 2.511 83 A HA 0.396 4.717 4.320 0.003 0.000 0.242 83 A C 0.107 177.810 177.584 0.199 0.000 1.069 83 A CA -0.355 51.769 52.037 0.146 0.000 0.763 83 A CB 0.125 19.160 19.000 0.059 0.000 1.001 83 A HN 0.679 nan 8.150 nan 0.000 0.498 84 V N 5.123 125.145 119.914 0.180 0.000 2.384 84 V HA 0.385 4.507 4.120 0.003 0.000 0.287 84 V C -0.335 175.870 176.094 0.185 0.000 1.020 84 V CA -0.727 61.688 62.300 0.191 0.000 0.850 84 V CB 1.100 32.983 31.823 0.100 0.000 0.987 84 V HN 0.967 nan 8.190 nan 0.000 0.436 85 N N 2.485 121.345 118.700 0.268 0.000 2.455 85 N HA 0.519 5.260 4.740 0.003 0.000 0.278 85 N C -0.026 175.708 175.510 0.374 0.000 1.291 85 N CA -0.422 52.811 53.050 0.305 0.000 0.780 85 N CB 2.335 41.060 38.487 0.397 0.000 1.520 85 N HN 0.718 nan 8.380 nan 0.000 0.486 86 G N -0.278 108.721 108.800 0.332 0.000 2.403 86 G HA2 0.350 4.312 3.960 0.003 0.000 0.259 86 G HA3 0.350 4.312 3.960 0.003 0.000 0.259 86 G C -1.096 174.051 174.900 0.412 0.000 1.244 86 G CA -0.221 45.089 45.100 0.349 0.000 0.849 86 G HN 0.358 nan 8.290 nan 0.000 0.532 87 W N 2.416 123.864 121.300 0.247 0.000 3.372 87 W HA 0.286 4.947 4.660 0.003 0.000 0.315 87 W C -0.055 176.622 176.519 0.263 0.000 1.223 87 W CA -0.762 56.721 57.345 0.231 0.000 1.202 87 W CB 1.603 31.212 29.460 0.247 0.000 1.367 87 W HN 0.827 nan 8.180 nan 0.000 0.531 88 Q N 2.750 122.749 119.800 0.332 0.000 2.304 88 Q HA 0.453 4.794 4.340 0.003 0.000 0.301 88 Q C 0.067 176.327 176.000 0.433 0.000 1.063 88 Q CA 0.977 56.986 55.803 0.343 0.000 0.947 88 Q CB 1.042 29.890 28.738 0.185 0.000 1.201 88 Q HN 0.503 nan 8.270 nan 0.000 0.389 89 G N 1.247 110.272 108.800 0.374 0.000 2.570 89 G HA2 0.588 4.550 3.960 0.003 0.000 0.310 89 G HA3 0.588 4.550 3.960 0.003 0.000 0.310 89 G C -1.230 173.568 174.900 -0.171 0.000 1.266 89 G CA -0.176 44.926 45.100 0.003 0.000 0.825 89 G HN 0.968 nan 8.290 nan 0.000 0.483 90 T N -3.354 110.871 114.554 -0.549 0.000 2.864 90 T HA 0.661 5.012 4.350 0.003 0.000 0.299 90 T C 1.268 175.646 174.700 -0.536 0.000 1.166 90 T CA 0.643 62.545 62.100 -0.331 0.000 1.007 90 T CB 1.518 70.329 68.868 -0.095 0.000 1.219 90 T HN 1.638 nan 8.240 nan 0.000 0.506 91 A N 0.265 122.919 122.820 -0.278 0.000 1.972 91 A HA 0.200 4.521 4.320 0.003 0.000 0.219 91 A C 0.873 178.009 177.584 -0.746 0.000 1.169 91 A CA 1.020 52.763 52.037 -0.489 0.000 0.635 91 A CB -0.827 17.737 19.000 -0.726 0.000 0.810 91 A HN 0.731 nan 8.150 nan 0.000 0.446 92 F N -0.327 119.608 119.950 -0.024 0.000 2.850 92 F HA 0.273 4.802 4.527 0.003 0.000 0.329 92 F C 0.943 176.696 175.800 -0.078 0.000 1.182 92 F CA -0.667 57.310 58.000 -0.040 0.000 1.270 92 F CB -0.480 38.507 39.000 -0.021 0.000 0.979 92 F HN -0.070 nan 8.300 nan 0.000 0.506 93 T N 0.529 115.055 114.554 -0.047 0.000 2.908 93 T HA 0.009 4.360 4.350 0.003 0.000 0.325 93 T C 1.536 176.201 174.700 -0.058 0.000 1.092 93 T CA 0.980 63.035 62.100 -0.076 0.000 1.125 93 T CB 0.674 69.443 68.868 -0.165 0.000 1.016 93 T HN 0.521 nan 8.240 nan 0.000 0.550 94 T N 1.143 115.660 114.554 -0.061 0.000 3.086 94 T HA 0.144 4.495 4.350 0.003 0.000 0.250 94 T C 0.743 175.389 174.700 -0.091 0.000 1.074 94 T CA -0.420 61.641 62.100 -0.064 0.000 0.988 94 T CB -0.184 68.656 68.868 -0.046 0.000 0.988 94 T HN 0.517 nan 8.240 nan 0.000 0.530 95 N N 3.717 122.339 118.700 -0.130 0.000 2.416 95 N HA 0.127 4.868 4.740 0.003 0.000 0.271 95 N C -1.387 174.017 175.510 -0.176 0.000 1.245 95 N CA -2.232 50.694 53.050 -0.205 0.000 0.940 95 N CB 1.345 39.691 38.487 -0.236 0.000 1.175 95 N HN 0.095 nan 8.380 nan 0.000 0.483 96 P HA -0.151 nan 4.420 nan 0.000 0.222 96 P C 0.521 177.758 177.300 -0.105 0.000 1.147 96 P CA 1.384 64.453 63.100 -0.051 0.000 0.790 96 P CB -0.025 31.675 31.700 0.000 0.000 0.780 97 H N -0.188 118.742 119.070 -0.233 0.000 2.457 97 H HA -0.057 4.501 4.556 0.003 0.000 0.297 97 H C 1.426 176.594 175.328 -0.265 0.000 1.092 97 H CA 0.654 56.544 56.048 -0.264 0.000 1.309 97 H CB -0.096 29.523 29.762 -0.239 0.000 1.382 97 H HN 0.321 nan 8.280 nan 0.000 0.535 98 Q N 0.392 120.135 119.800 -0.094 0.000 2.194 98 Q HA 0.258 4.599 4.340 0.003 0.000 0.214 98 Q C -0.544 175.389 176.000 -0.112 0.000 0.838 98 Q CA -0.159 55.667 55.803 0.040 0.000 0.972 98 Q CB 1.062 29.858 28.738 0.096 0.000 1.131 98 Q HN 0.330 nan 8.270 nan 0.000 0.498 99 L N 0.510 121.479 121.223 -0.422 0.000 2.307 99 L HA 0.491 4.833 4.340 0.003 0.000 0.284 99 L C -1.251 175.305 176.870 -0.523 0.000 1.023 99 L CA -0.644 54.021 54.840 -0.292 0.000 0.810 99 L CB 1.015 42.961 42.059 -0.187 0.000 1.231 99 L HN 0.085 nan 8.230 nan 0.000 0.423 100 W N 1.447 122.836 121.300 0.149 0.000 2.830 100 W HA 0.384 5.045 4.660 0.003 0.000 0.335 100 W C -0.401 176.273 176.519 0.257 0.000 1.043 100 W CA -0.522 56.931 57.345 0.180 0.000 1.239 100 W CB 2.074 31.616 29.460 0.137 0.000 1.378 100 W HN 0.243 nan 8.180 nan 0.000 0.456 101 T N 4.954 119.796 114.554 0.480 0.000 2.729 101 T HA 0.500 4.851 4.350 0.003 0.000 0.296 101 T C -0.183 174.879 174.700 0.603 0.000 0.928 101 T CA -0.152 62.244 62.100 0.493 0.000 1.045 101 T CB 0.138 69.303 68.868 0.494 0.000 0.902 101 T HN 0.169 nan 8.240 nan 0.000 0.500 102 I N 4.254 125.130 120.570 0.510 0.000 2.411 102 I HA 0.460 4.632 4.170 0.003 0.000 0.284 102 I C 0.034 176.367 176.117 0.359 0.000 1.012 102 I CA -0.715 60.784 61.300 0.332 0.000 1.119 102 I CB 1.219 39.088 38.000 -0.219 0.000 1.261 102 I HN 0.365 nan 8.210 nan 0.000 0.448 103 K N 4.755 125.470 120.400 0.525 0.000 2.512 103 K HA 0.494 4.815 4.320 0.003 0.000 0.263 103 K C -0.957 175.798 176.600 0.258 0.000 0.966 103 K CA -1.253 55.206 56.287 0.286 0.000 0.851 103 K CB 2.289 34.662 32.500 -0.211 0.000 1.395 103 K HN 0.237 nan 8.250 nan 0.000 0.440 104 K N 1.578 121.902 120.400 -0.127 0.000 2.485 104 K HA 0.017 4.339 4.320 0.003 0.000 0.277 104 K C 0.524 177.100 176.600 -0.040 0.000 0.990 104 K CA 0.320 56.401 56.287 -0.344 0.000 0.994 104 K CB 0.662 32.958 32.500 -0.339 0.000 0.906 104 K HN 0.833 nan 8.250 nan 0.000 0.488 105 S N 0.509 116.185 115.700 -0.041 0.000 2.641 105 S HA 0.013 4.485 4.470 0.003 0.000 0.261 105 S C 1.399 175.995 174.600 -0.007 0.000 1.257 105 S CA 0.108 58.330 58.200 0.037 0.000 0.983 105 S CB 0.737 63.921 63.200 -0.026 0.000 0.990 105 S HN 0.554 nan 8.310 nan 0.000 0.572 106 S N -0.188 115.513 115.700 0.000 0.000 2.500 106 S HA -0.139 4.332 4.470 0.003 0.000 0.239 106 S C 1.026 175.609 174.600 -0.028 0.000 0.989 106 S CA 1.020 59.213 58.200 -0.012 0.000 0.951 106 S CB -0.986 62.208 63.200 -0.010 0.000 0.759 106 S HN 0.907 nan 8.310 nan 0.000 0.523 107 D N 0.499 120.875 120.400 -0.040 0.000 2.355 107 D HA 0.219 4.861 4.640 0.003 0.000 0.218 107 D C 1.527 177.813 176.300 -0.023 0.000 1.004 107 D CA 0.627 54.611 54.000 -0.027 0.000 0.880 107 D CB -0.894 39.893 40.800 -0.021 0.000 0.911 107 D HN 0.496 nan 8.370 nan 0.000 0.528 108 G N -0.344 108.425 108.800 -0.052 0.000 2.189 108 G HA2 -0.378 3.583 3.960 0.003 0.000 0.267 108 G HA3 -0.378 3.583 3.960 0.003 0.000 0.267 108 G C 1.105 175.960 174.900 -0.076 0.000 0.975 108 G CA 1.550 46.608 45.100 -0.069 0.000 0.644 108 G HN 0.705 nan 8.290 nan 0.000 0.537 109 T N -2.856 111.673 114.554 -0.042 0.000 3.182 109 T HA 0.472 4.823 4.350 0.003 0.000 0.244 109 T C 1.651 176.383 174.700 0.054 0.000 0.981 109 T CA 1.387 63.521 62.100 0.057 0.000 1.182 109 T CB -0.221 68.772 68.868 0.207 0.000 1.043 109 T HN 1.472 nan 8.240 nan 0.000 0.424 110 S N 0.433 116.124 115.700 -0.016 0.000 2.624 110 S HA 0.580 5.052 4.470 0.003 0.000 0.263 110 S C -0.962 173.554 174.600 -0.139 0.000 1.287 110 S CA -0.761 57.358 58.200 -0.135 0.000 0.990 110 S CB 0.049 62.907 63.200 -0.570 0.000 0.950 110 S HN 0.454 nan 8.310 nan 0.000 0.561 111 Y N -0.156 120.206 120.300 0.103 0.000 2.549 111 Y HA 0.532 5.083 4.550 0.003 0.000 0.339 111 Y C 0.527 176.587 175.900 0.266 0.000 1.053 111 Y CA -1.021 57.170 58.100 0.152 0.000 1.105 111 Y CB 1.810 40.268 38.460 -0.003 0.000 1.258 111 Y HN 0.562 nan 8.280 nan 0.000 0.478 112 K N 2.510 123.215 120.400 0.509 0.000 2.156 112 K HA 0.634 4.956 4.320 0.003 0.000 0.250 112 K C -1.325 175.607 176.600 0.554 0.000 0.955 112 K CA -0.717 55.854 56.287 0.473 0.000 0.855 112 K CB 1.951 34.553 32.500 0.169 0.000 1.101 112 K HN 0.515 nan 8.250 nan 0.000 0.434 113 I N 2.170 123.034 120.570 0.488 0.000 2.390 113 I HA 0.171 4.342 4.170 0.003 0.000 0.283 113 I C -0.425 175.901 176.117 0.348 0.000 1.016 113 I CA -0.559 60.955 61.300 0.356 0.000 1.151 113 I CB 1.565 39.598 38.000 0.054 0.000 1.293 113 I HN 0.455 nan 8.210 nan 0.000 0.458 114 Q N 6.496 126.461 119.800 0.274 0.000 2.307 114 Q HA 0.264 4.606 4.340 0.003 0.000 0.262 114 Q C -0.458 175.634 176.000 0.154 0.000 0.961 114 Q CA -0.668 55.049 55.803 -0.144 0.000 0.882 114 Q CB 1.647 30.088 28.738 -0.496 0.000 1.264 114 Q HN 0.626 nan 8.270 nan 0.000 0.446 115 N N 3.149 121.846 118.700 -0.006 0.000 2.454 115 N HA -0.111 4.630 4.740 0.003 0.000 0.260 115 N C 0.282 175.658 175.510 -0.222 0.000 1.218 115 N CA 0.325 53.139 53.050 -0.394 0.000 0.904 115 N CB 0.510 38.670 38.487 -0.545 0.000 1.065 115 N HN 0.730 nan 8.380 nan 0.000 0.462 116 Y N 4.002 124.103 120.300 -0.331 0.000 2.224 116 Y HA -0.026 4.526 4.550 0.003 0.000 0.289 116 Y C 1.998 177.803 175.900 -0.158 0.000 1.146 116 Y CA 2.203 60.198 58.100 -0.174 0.000 1.182 116 Y CB -0.361 38.007 38.460 -0.154 0.000 0.983 116 Y HN 0.677 nan 8.280 nan 0.000 0.524 117 G N -1.326 107.339 108.800 -0.225 0.000 2.395 117 G HA2 -0.200 3.761 3.960 0.003 0.000 0.214 117 G HA3 -0.200 3.761 3.960 0.003 0.000 0.214 117 G C 1.784 176.553 174.900 -0.218 0.000 1.177 117 G CA 0.953 45.916 45.100 -0.230 0.000 0.794 117 G HN 0.483 nan 8.290 nan 0.000 0.532 118 S N -0.445 115.131 115.700 -0.208 0.000 2.470 118 S HA 0.082 4.553 4.470 0.003 0.000 0.225 118 S C 1.393 175.887 174.600 -0.175 0.000 1.006 118 S CA 1.218 59.314 58.200 -0.174 0.000 0.934 118 S CB 0.111 63.215 63.200 -0.159 0.000 0.778 118 S HN 0.211 nan 8.310 nan 0.000 0.517 119 K N 1.429 121.697 120.400 -0.221 0.000 3.349 119 K HA -0.130 4.192 4.320 0.003 0.000 0.310 119 K C 0.341 176.715 176.600 -0.377 0.000 1.267 119 K CA 1.446 57.576 56.287 -0.262 0.000 0.920 119 K CB -3.182 29.227 32.500 -0.151 0.000 1.240 119 K HN 0.871 nan 8.250 nan 0.000 0.453 120 T N -2.240 112.144 114.554 -0.284 0.000 2.902 120 T HA 0.700 5.052 4.350 0.003 0.000 0.280 120 T C 0.342 174.876 174.700 -0.276 0.000 0.992 120 T CA -0.745 61.246 62.100 -0.181 0.000 1.015 120 T CB 1.014 69.882 68.868 -0.000 0.000 1.044 120 T HN 0.039 nan 8.240 nan 0.000 0.520 121 F N 0.005 120.023 119.950 0.113 0.000 2.458 121 F HA 0.514 5.042 4.527 0.003 0.000 0.330 121 F C 0.240 176.175 175.800 0.226 0.000 1.082 121 F CA -1.281 56.795 58.000 0.127 0.000 0.995 121 F CB 1.619 40.632 39.000 0.022 0.000 1.170 121 F HN 0.332 nan 8.300 nan 0.000 0.478 122 V N 2.276 122.417 119.914 0.378 0.000 2.485 122 V HA 0.036 4.157 4.120 0.003 0.000 0.287 122 V C -0.264 176.110 176.094 0.466 0.000 1.022 122 V CA 0.356 62.797 62.300 0.235 0.000 1.067 122 V CB 0.331 32.035 31.823 -0.197 0.000 0.967 122 V HN 0.616 nan 8.190 nan 0.000 0.479 123 D N 4.633 125.270 120.400 0.396 0.000 2.696 123 D HA 0.210 4.852 4.640 0.003 0.000 0.251 123 D C -0.875 175.588 176.300 0.272 0.000 1.188 123 D CA -0.684 53.513 54.000 0.328 0.000 0.876 123 D CB 2.052 42.983 40.800 0.217 0.000 1.334 123 D HN 0.388 nan 8.370 nan 0.000 0.540 124 L N 5.567 126.940 121.223 0.249 0.000 2.433 124 L HA 0.200 4.542 4.340 0.003 0.000 0.284 124 L C -0.615 176.155 176.870 -0.166 0.000 1.120 124 L CA -0.220 54.682 54.840 0.104 0.000 0.879 124 L CB 0.431 42.510 42.059 0.034 0.000 1.232 124 L HN 0.176 nan 8.230 nan 0.000 0.454 125 V N 6.945 126.788 119.914 -0.119 0.000 2.509 125 V HA 0.005 4.127 4.120 0.003 0.000 0.297 125 V C 1.053 176.931 176.094 -0.360 0.000 1.014 125 V CA 0.131 62.283 62.300 -0.248 0.000 1.127 125 V CB -0.241 31.560 31.823 -0.037 0.000 0.925 125 V HN 1.007 nan 8.190 nan 0.000 0.480 126 N N 3.334 121.700 118.700 -0.557 0.000 2.753 126 N HA -0.210 4.532 4.740 0.003 0.000 0.251 126 N C 1.125 176.180 175.510 -0.758 0.000 1.097 126 N CA 1.445 54.179 53.050 -0.527 0.000 0.786 126 N CB -1.224 37.138 38.487 -0.209 0.000 1.137 126 N HN 1.521 nan 8.380 nan 0.000 0.566 127 G N 0.586 108.698 108.800 -1.147 0.000 2.283 127 G HA2 -0.334 3.628 3.960 0.003 0.000 0.280 127 G HA3 -0.334 3.628 3.960 0.003 0.000 0.280 127 G C -0.276 174.458 174.900 -0.276 0.000 1.029 127 G CA 0.600 45.323 45.100 -0.627 0.000 0.840 127 G HN 0.663 nan 8.290 nan 0.000 0.505 128 D N 0.323 120.586 120.400 -0.230 0.000 2.371 128 D HA 0.373 5.015 4.640 0.003 0.000 0.256 128 D C 1.700 177.947 176.300 -0.088 0.000 1.193 128 D CA 0.410 54.333 54.000 -0.129 0.000 0.881 128 D CB 0.679 41.419 40.800 -0.101 0.000 1.143 128 D HN 0.322 nan 8.370 nan 0.000 0.473 129 S N 1.523 117.176 115.700 -0.077 0.000 2.593 129 S HA 0.011 4.483 4.470 0.003 0.000 0.217 129 S C 0.825 175.373 174.600 -0.087 0.000 0.966 129 S CA -0.255 57.909 58.200 -0.060 0.000 0.914 129 S CB -0.367 62.801 63.200 -0.055 0.000 0.776 129 S HN 0.414 nan 8.310 nan 0.000 0.523 130 S N 1.673 117.309 115.700 -0.106 0.000 2.579 130 S HA 0.218 4.689 4.470 0.003 0.000 0.275 130 S C -0.541 173.904 174.600 -0.259 0.000 1.345 130 S CA -0.628 57.472 58.200 -0.165 0.000 1.031 130 S CB 0.143 63.262 63.200 -0.135 0.000 0.892 130 S HN 0.253 nan 8.310 nan 0.000 0.529 131 D N 1.477 121.587 120.400 -0.485 0.000 2.401 131 D HA 0.416 5.057 4.640 0.003 0.000 0.254 131 D C 1.353 177.210 176.300 -0.740 0.000 1.192 131 D CA 1.576 54.956 54.000 -1.032 0.000 0.885 131 D CB 0.460 40.181 40.800 -1.798 0.000 1.147 131 D HN 1.038 nan 8.370 nan 0.000 0.478 132 G N 1.564 110.203 108.800 -0.267 0.000 2.157 132 G HA2 -0.171 3.790 3.960 0.003 0.000 0.239 132 G HA3 -0.171 3.790 3.960 0.003 0.000 0.239 132 G C 0.522 175.485 174.900 0.105 0.000 0.982 132 G CA 0.022 45.219 45.100 0.161 0.000 0.650 132 G HN 0.840 nan 8.290 nan 0.000 0.527 133 A N 0.329 123.176 122.820 0.045 0.000 2.540 133 A HA 0.481 4.802 4.320 0.003 0.000 0.239 133 A C 0.873 178.515 177.584 0.096 0.000 1.061 133 A CA 1.074 53.139 52.037 0.045 0.000 0.758 133 A CB 0.225 19.231 19.000 0.009 0.000 0.991 133 A HN 0.845 nan 8.150 nan 0.000 0.502 134 K N 2.290 122.742 120.400 0.085 0.000 2.484 134 K HA 0.212 4.533 4.320 0.003 0.000 0.280 134 K C -0.805 175.868 176.600 0.122 0.000 1.013 134 K CA 0.402 56.755 56.287 0.110 0.000 1.029 134 K CB 0.038 32.605 32.500 0.112 0.000 0.902 134 K HN 0.590 nan 8.250 nan 0.000 0.481 135 I N 3.513 124.164 120.570 0.135 0.000 2.377 135 I HA 0.401 4.572 4.170 0.003 0.000 0.293 135 I C -0.242 175.973 176.117 0.162 0.000 0.987 135 I CA -0.586 60.799 61.300 0.143 0.000 1.185 135 I CB 1.865 39.912 38.000 0.078 0.000 1.341 135 I HN 0.721 nan 8.210 nan 0.000 0.455 136 A N 4.100 127.057 122.820 0.229 0.000 2.515 136 A HA 0.821 5.143 4.320 0.003 0.000 0.296 136 A C -0.227 177.551 177.584 0.324 0.000 1.094 136 A CA -0.661 51.544 52.037 0.281 0.000 0.718 136 A CB 1.388 20.619 19.000 0.385 0.000 1.307 136 A HN 0.757 nan 8.150 nan 0.000 0.408 137 G N 0.074 109.043 108.800 0.281 0.000 2.406 137 G HA2 0.455 4.416 3.960 0.003 0.000 0.251 137 G HA3 0.455 4.416 3.960 0.003 0.000 0.251 137 G C -0.606 174.489 174.900 0.324 0.000 1.271 137 G CA -0.018 45.252 45.100 0.283 0.000 0.859 137 G HN 0.596 nan 8.290 nan 0.000 0.540 138 W N 1.981 123.368 121.300 0.145 0.000 3.217 138 W HA 0.362 5.023 4.660 0.003 0.000 0.323 138 W C 0.396 177.010 176.519 0.159 0.000 1.216 138 W CA -0.615 56.810 57.345 0.134 0.000 1.194 138 W CB 1.696 31.241 29.460 0.143 0.000 1.397 138 W HN 0.838 nan 8.180 nan 0.000 0.537 139 T N 1.523 116.240 114.554 0.272 0.000 2.946 139 T HA 0.466 4.817 4.350 0.003 0.000 0.312 139 T C 0.240 175.184 174.700 0.407 0.000 1.066 139 T CA 0.914 63.182 62.100 0.280 0.000 1.138 139 T CB 1.248 70.206 68.868 0.150 0.000 1.014 139 T HN 0.824 nan 8.240 nan 0.000 0.544 140 G N 1.116 110.116 108.800 0.333 0.000 2.430 140 G HA2 0.599 4.561 3.960 0.003 0.000 0.300 140 G HA3 0.599 4.561 3.960 0.003 0.000 0.300 140 G C -0.711 174.205 174.900 0.028 0.000 1.330 140 G CA -0.354 44.810 45.100 0.107 0.000 0.813 140 G HN 1.279 nan 8.290 nan 0.000 0.487 141 T N -3.184 111.191 114.554 -0.298 0.000 2.901 141 T HA 0.467 4.819 4.350 0.003 0.000 0.293 141 T C 0.234 174.674 174.700 -0.434 0.000 1.084 141 T CA -0.549 61.440 62.100 -0.185 0.000 1.008 141 T CB 1.987 70.841 68.868 -0.024 0.000 1.170 141 T HN 0.558 nan 8.240 nan 0.000 0.509 142 W N 0.704 121.972 121.300 -0.054 0.000 2.402 142 W HA 0.020 4.681 4.660 0.003 0.000 0.286 142 W C 2.040 178.504 176.519 -0.092 0.000 1.221 142 W CA 1.136 58.455 57.345 -0.044 0.000 1.257 142 W CB 0.207 29.736 29.460 0.115 0.000 1.120 142 W HN 0.877 nan 8.180 nan 0.000 0.551 143 D N 0.310 120.792 120.400 0.137 0.000 2.367 143 D HA -0.057 4.584 4.640 0.003 0.000 0.207 143 D C 0.483 176.774 176.300 -0.015 0.000 1.034 143 D CA 0.161 54.201 54.000 0.067 0.000 0.861 143 D CB -0.703 40.138 40.800 0.069 0.000 0.943 143 D HN 0.323 nan 8.370 nan 0.000 0.515 144 E N 0.403 120.561 120.200 -0.071 0.000 2.392 144 E HA 0.317 4.669 4.350 0.003 0.000 0.259 144 E C 1.007 177.535 176.600 -0.120 0.000 1.108 144 E CA -0.321 56.020 56.400 -0.097 0.000 0.916 144 E CB 0.783 30.410 29.700 -0.123 0.000 0.989 144 E HN -0.007 nan 8.360 nan 0.000 0.432 145 G N 1.544 110.274 108.800 -0.116 0.000 2.712 145 G HA2 -0.191 3.771 3.960 0.003 0.000 0.212 145 G HA3 -0.191 3.771 3.960 0.003 0.000 0.212 145 G C 0.672 175.468 174.900 -0.173 0.000 1.142 145 G CA -0.238 44.787 45.100 -0.125 0.000 0.789 145 G HN 0.607 nan 8.290 nan 0.000 0.535 146 N N 1.848 120.421 118.700 -0.211 0.000 2.182 146 N HA -0.022 4.720 4.740 0.003 0.000 0.283 146 N C -0.986 174.347 175.510 -0.295 0.000 1.380 146 N CA -1.166 51.709 53.050 -0.292 0.000 0.874 146 N CB 1.301 39.603 38.487 -0.307 0.000 1.190 146 N HN 0.078 nan 8.380 nan 0.000 0.494 147 P HA -0.105 nan 4.420 nan 0.000 0.226 147 P C 0.498 177.645 177.300 -0.254 0.000 1.153 147 P CA 1.234 64.182 63.100 -0.253 0.000 0.777 147 P CB -0.016 31.581 31.700 -0.173 0.000 0.794 148 H N 0.029 118.907 119.070 -0.320 0.000 2.457 148 H HA -0.032 4.525 4.556 0.003 0.000 0.297 148 H C 1.319 176.434 175.328 -0.355 0.000 1.092 148 H CA 0.658 56.505 56.048 -0.335 0.000 1.309 148 H CB -0.060 29.524 29.762 -0.296 0.000 1.382 148 H HN 0.311 nan 8.280 nan 0.000 0.535 149 Q N 0.375 120.054 119.800 -0.201 0.000 2.179 149 Q HA 0.164 4.506 4.340 0.003 0.000 0.213 149 Q C -0.331 175.537 176.000 -0.220 0.000 0.833 149 Q CA -0.040 55.710 55.803 -0.088 0.000 0.990 149 Q CB 0.957 29.654 28.738 -0.068 0.000 1.132 149 Q HN 0.281 nan 8.270 nan 0.000 0.493 150 K N 0.331 120.406 120.400 -0.542 0.000 2.182 150 K HA 0.423 4.745 4.320 0.003 0.000 0.262 150 K C -1.420 174.711 176.600 -0.782 0.000 0.957 150 K CA -0.308 55.705 56.287 -0.456 0.000 0.842 150 K CB 1.222 33.500 32.500 -0.370 0.000 1.099 150 K HN -0.043 nan 8.250 nan 0.000 0.438 151 W N 2.199 123.446 121.300 -0.088 0.000 2.968 151 W HA 0.267 4.929 4.660 0.003 0.000 0.337 151 W C -1.042 175.506 176.519 0.048 0.000 1.060 151 W CA -0.688 56.630 57.345 -0.045 0.000 1.240 151 W CB 0.844 30.331 29.460 0.044 0.000 1.370 151 W HN 0.422 nan 8.180 nan 0.000 0.459 152 Y N 2.558 123.058 120.300 0.334 0.000 2.402 152 Y HA 0.258 4.809 4.550 0.003 0.000 0.333 152 Y C 0.135 176.199 175.900 0.274 0.000 1.076 152 Y CA -0.390 57.904 58.100 0.324 0.000 1.299 152 Y CB 0.206 38.778 38.460 0.188 0.000 1.197 152 Y HN 0.188 nan 8.280 nan 0.000 0.517 153 F N 3.747 123.884 119.950 0.312 0.000 2.406 153 F HA 0.243 4.771 4.527 0.003 0.000 0.358 153 F C 0.054 176.031 175.800 0.294 0.000 1.161 153 F CA -0.926 57.127 58.000 0.089 0.000 1.185 153 F CB -0.032 38.678 39.000 -0.483 0.000 1.421 153 F HN 0.409 nan 8.300 nan 0.000 0.576 154 N N 3.565 122.471 118.700 0.343 0.000 2.406 154 N HA 0.113 4.855 4.740 0.003 0.000 0.251 154 N C 0.131 175.798 175.510 0.261 0.000 1.069 154 N CA -0.335 52.877 53.050 0.271 0.000 0.947 154 N CB 0.909 39.489 38.487 0.155 0.000 1.111 154 N HN 0.475 nan 8.380 nan 0.000 0.497 155 R N 2.832 123.462 120.500 0.217 0.000 2.370 155 R HA 0.101 4.442 4.340 0.003 0.000 0.309 155 R C 0.673 176.958 176.300 -0.024 0.000 1.059 155 R CA 0.064 56.154 56.100 -0.016 0.000 0.981 155 R CB 0.400 30.750 30.300 0.083 0.000 0.972 155 R HN 0.407 nan 8.270 nan 0.000 0.437 156 M N 1.968 121.496 119.600 -0.120 0.000 2.333 156 M HA 0.089 4.571 4.480 0.003 0.000 0.257 156 M C 0.123 176.407 176.300 -0.026 0.000 1.078 156 M CA 0.248 55.541 55.300 -0.010 0.000 1.005 156 M CB 0.031 32.568 32.600 -0.105 0.000 1.444 156 M HN 0.523 nan 8.290 nan 0.000 0.496 157 S N 0.854 116.498 115.700 -0.093 0.000 2.607 157 S HA 0.806 5.277 4.470 0.003 0.000 0.303 157 S C -0.125 174.426 174.600 -0.082 0.000 1.086 157 S CA -0.789 57.347 58.200 -0.106 0.000 0.995 157 S CB 2.596 65.723 63.200 -0.122 0.000 1.084 157 S HN 0.128 nan 8.310 nan 0.000 0.507 158 V N -0.296 119.577 119.914 -0.068 0.000 2.715 158 V HA 0.855 4.977 4.120 0.003 0.000 0.310 158 V C 0.290 176.490 176.094 0.176 0.000 1.054 158 V CA -0.670 61.633 62.300 0.005 0.000 0.928 158 V CB 1.020 32.758 31.823 -0.142 0.000 1.007 158 V HN 1.195 nan 8.190 nan 0.000 0.437 159 S N 2.244 118.046 115.700 0.169 0.000 2.600 159 S HA 0.193 4.664 4.470 0.003 0.000 0.265 159 S C 1.482 176.282 174.600 0.333 0.000 1.325 159 S CA 0.171 58.504 58.200 0.223 0.000 1.002 159 S CB 1.081 64.383 63.200 0.169 0.000 0.921 159 S HN 1.819 nan 8.310 nan 0.000 0.554 160 S N 1.586 117.526 115.700 0.399 0.000 2.383 160 S HA -0.144 4.327 4.470 0.003 0.000 0.229 160 S C 2.011 176.822 174.600 0.351 0.000 1.030 160 S CA 0.879 59.383 58.200 0.506 0.000 1.002 160 S CB -1.341 62.123 63.200 0.440 0.000 0.829 160 S HN 1.144 nan 8.310 nan 0.000 0.467 161 A N 2.002 124.966 122.820 0.240 0.000 1.902 161 A HA -0.105 4.217 4.320 0.003 0.000 0.217 161 A C 2.173 179.845 177.584 0.147 0.000 1.181 161 A CA 1.557 53.702 52.037 0.180 0.000 0.623 161 A CB -0.800 18.284 19.000 0.139 0.000 0.818 161 A HN 0.657 nan 8.150 nan 0.000 0.443 162 E N -0.241 120.037 120.200 0.130 0.000 2.085 162 E HA -0.144 4.207 4.350 0.003 0.000 0.194 162 E C 2.314 178.926 176.600 0.020 0.000 0.994 162 E CA 1.046 57.489 56.400 0.073 0.000 0.801 162 E CB -0.311 29.430 29.700 0.067 0.000 0.743 162 E HN 0.629 nan 8.360 nan 0.000 0.453 163 A N 1.140 123.983 122.820 0.038 0.000 1.877 163 A HA -0.273 4.049 4.320 0.003 0.000 0.216 163 A C 2.080 179.662 177.584 -0.004 0.000 1.186 163 A CA 1.476 53.469 52.037 -0.074 0.000 0.620 163 A CB -0.494 18.525 19.000 0.032 0.000 0.822 163 A HN 0.182 nan 8.150 nan 0.000 0.443 164 Q N -0.812 119.093 119.800 0.175 0.000 2.061 164 Q HA -0.197 4.144 4.340 0.003 0.000 0.204 164 Q C 2.448 178.490 176.000 0.069 0.000 0.984 164 Q CA 1.626 57.548 55.803 0.198 0.000 0.846 164 Q CB -0.386 28.500 28.738 0.247 0.000 0.902 164 Q HN 0.700 nan 8.270 nan 0.000 0.421 165 A N 0.762 123.611 122.820 0.049 0.000 1.902 165 A HA -0.135 4.187 4.320 0.003 0.000 0.217 165 A C 2.257 179.818 177.584 -0.038 0.000 1.181 165 A CA 1.598 53.642 52.037 0.011 0.000 0.623 165 A CB -0.760 18.253 19.000 0.022 0.000 0.818 165 A HN 0.436 nan 8.150 nan 0.000 0.443 166 A N -0.027 122.754 122.820 -0.066 0.000 1.902 166 A HA -0.095 4.227 4.320 0.003 0.000 0.217 166 A C 2.115 179.613 177.584 -0.143 0.000 1.181 166 A CA 1.572 53.542 52.037 -0.111 0.000 0.623 166 A CB -0.601 18.305 19.000 -0.156 0.000 0.818 166 A HN 0.508 nan 8.150 nan 0.000 0.443 167 I N -0.277 120.197 120.570 -0.160 0.000 2.202 167 I HA -0.256 3.916 4.170 0.003 0.000 0.242 167 I C 2.949 178.933 176.117 -0.221 0.000 1.091 167 I CA 1.079 62.235 61.300 -0.240 0.000 1.368 167 I CB -0.359 37.480 38.000 -0.270 0.000 1.058 167 I HN 0.335 nan 8.210 nan 0.000 0.410 168 A N 1.522 124.253 122.820 -0.148 0.000 1.978 168 A HA -0.216 4.106 4.320 0.003 0.000 0.220 168 A C 2.296 179.818 177.584 -0.103 0.000 1.170 168 A CA 1.817 53.781 52.037 -0.122 0.000 0.636 168 A CB -0.697 18.275 19.000 -0.046 0.000 0.810 168 A HN 0.583 nan 8.150 nan 0.000 0.448 169 R N -0.337 120.108 120.500 -0.092 0.000 2.310 169 R HA 0.098 4.440 4.340 0.003 0.000 0.202 169 R C 0.430 176.673 176.300 -0.094 0.000 0.933 169 R CA 0.039 56.092 56.100 -0.080 0.000 1.054 169 R CB -0.416 29.847 30.300 -0.062 0.000 0.985 169 R HN 0.418 nan 8.270 nan 0.000 0.489 170 N N 2.304 120.936 118.700 -0.113 0.000 2.518 170 N HA 0.037 4.779 4.740 0.003 0.000 0.266 170 N C -1.648 173.792 175.510 -0.116 0.000 1.196 170 N CA -1.275 51.719 53.050 -0.093 0.000 0.947 170 N CB 1.358 39.806 38.487 -0.065 0.000 1.098 170 N HN 0.040 nan 8.380 nan 0.000 0.450 171 P HA 0.049 nan 4.420 nan 0.000 0.245 171 P C -0.590 176.429 177.300 -0.468 0.000 1.212 171 P CA 0.886 63.771 63.100 -0.357 0.000 0.774 171 P CB -0.014 31.405 31.700 -0.467 0.000 0.999 172 H N -0.204 118.919 119.070 0.089 0.000 2.507 172 H HA 0.275 4.833 4.556 0.003 0.000 0.281 172 H C 0.053 175.437 175.328 0.095 0.000 1.160 172 H CA -0.511 55.595 56.048 0.097 0.000 0.981 172 H CB -0.021 29.810 29.762 0.114 0.000 1.665 172 H HN -0.019 nan 8.280 nan 0.000 0.554 173 I N 1.174 121.798 120.570 0.090 0.000 2.354 173 I HA 0.088 4.260 4.170 0.003 0.000 0.292 173 I C 0.668 176.873 176.117 0.146 0.000 0.989 173 I CA -0.581 60.752 61.300 0.055 0.000 1.188 173 I CB 0.740 38.645 38.000 -0.159 0.000 1.342 173 I HN 0.494 nan 8.210 nan 0.000 0.457 174 H N 4.510 123.687 119.070 0.178 0.000 2.790 174 H HA 0.073 4.630 4.556 0.002 0.000 0.358 174 H C 1.218 176.657 175.328 0.185 0.000 1.103 174 H CA 0.816 56.984 56.048 0.200 0.000 1.426 174 H CB 1.602 31.534 29.762 0.284 0.000 1.424 174 H HN 0.828 nan 8.280 nan 0.000 0.599 175 G N 1.834 110.453 108.800 -0.302 0.000 2.485 175 G HA2 -0.286 3.675 3.960 0.003 0.000 0.221 175 G HA3 -0.286 3.675 3.960 0.003 0.000 0.221 175 G C 1.414 176.380 174.900 0.110 0.000 1.115 175 G CA 1.261 46.296 45.100 -0.108 0.000 0.751 175 G HN 0.715 nan 8.290 nan 0.000 0.567 176 T N -3.191 111.563 114.554 0.334 0.000 3.107 176 T HA 0.182 4.534 4.350 0.003 0.000 0.249 176 T C 0.839 175.743 174.700 0.340 0.000 1.096 176 T CA -0.702 61.605 62.100 0.344 0.000 1.012 176 T CB -0.326 68.767 68.868 0.375 0.000 0.977 176 T HN 0.231 nan 8.240 nan 0.000 0.527 177 Y N 3.556 124.016 120.300 0.267 0.000 2.969 177 Y HA 0.187 4.739 4.550 0.003 0.000 0.339 177 Y C 0.046 176.031 175.900 0.141 0.000 1.272 177 Y CA -0.134 58.094 58.100 0.214 0.000 1.577 177 Y CB 0.330 38.888 38.460 0.164 0.000 1.234 177 Y HN 0.058 nan 8.280 nan 0.000 0.590 178 R N 4.697 124.818 120.500 -0.632 0.000 2.621 178 R HA 0.530 4.872 4.340 0.003 0.000 0.292 178 R C -0.489 175.157 176.300 -1.090 0.000 0.969 178 R CA -0.593 55.106 56.100 -0.668 0.000 0.887 178 R CB 1.701 31.845 30.300 -0.260 0.000 1.180 178 R HN 0.926 nan 8.270 nan 0.000 0.450 179 G N 1.600 109.881 108.800 -0.865 0.000 2.416 179 G HA2 0.595 4.556 3.960 0.003 0.000 0.329 179 G HA3 0.595 4.556 3.960 0.003 0.000 0.329 179 G C -1.409 173.144 174.900 -0.578 0.000 1.173 179 G CA -0.315 44.555 45.100 -0.383 0.000 0.929 179 G HN 0.384 nan 8.290 nan 0.000 0.475 180 Y N 1.502 121.810 120.300 0.012 0.000 2.363 180 Y HA 0.413 4.964 4.550 0.002 0.000 0.325 180 Y C 0.390 176.165 175.900 -0.208 0.000 0.984 180 Y CA -0.686 57.386 58.100 -0.046 0.000 1.248 180 Y CB 1.662 40.128 38.460 0.010 0.000 1.116 180 Y HN 0.301 nan 8.280 nan 0.000 0.470 181 I N 4.488 124.972 120.570 -0.143 0.000 2.395 181 I HA 0.149 4.320 4.170 0.003 0.000 0.289 181 I C 0.524 176.622 176.117 -0.031 0.000 1.023 181 I CA 0.132 61.278 61.300 -0.258 0.000 1.350 181 I CB 1.290 39.228 38.000 -0.104 0.000 1.409 181 I HN 0.716 nan 8.210 nan 0.000 0.507 182 L N 4.040 125.282 121.223 0.030 0.000 2.575 182 L HA 0.307 4.649 4.340 0.003 0.000 0.228 182 L C 0.208 177.129 176.870 0.085 0.000 1.075 182 L CA 0.355 55.244 54.840 0.081 0.000 0.867 182 L CB 0.026 42.152 42.059 0.112 0.000 1.097 182 L HN 0.608 nan 8.230 nan 0.000 0.485 183 D N -1.604 118.876 120.400 0.133 0.000 2.837 183 D HA 0.386 5.028 4.640 0.003 0.000 0.294 183 D C 0.350 176.603 176.300 -0.079 0.000 1.158 183 D CA 0.069 54.035 54.000 -0.056 0.000 1.073 183 D CB 1.744 42.389 40.800 -0.259 0.000 1.419 183 D HN -0.109 nan 8.370 nan 0.000 0.584 184 G N -0.918 107.754 108.800 -0.212 0.000 2.707 184 G HA2 0.152 4.113 3.960 0.003 0.000 0.198 184 G HA3 0.152 4.113 3.960 0.003 0.000 0.198 184 G C 0.130 174.990 174.900 -0.067 0.000 1.065 184 G CA 0.229 45.298 45.100 -0.053 0.000 0.763 184 G HN 0.264 nan 8.290 nan 0.000 0.625 185 E N -0.437 119.608 120.200 -0.259 0.000 2.290 185 E HA 0.607 4.958 4.350 0.003 0.000 0.274 185 E C -2.084 174.403 176.600 -0.190 0.000 0.889 185 E CA -0.789 55.558 56.400 -0.088 0.000 0.760 185 E CB 1.601 31.323 29.700 0.038 0.000 1.206 185 E HN 0.151 nan 8.360 nan 0.000 0.419 186 Y N 2.921 123.326 120.300 0.175 0.000 2.373 186 Y HA 0.384 4.935 4.550 0.003 0.000 0.336 186 Y C -0.554 175.418 175.900 0.120 0.000 0.979 186 Y CA -1.214 57.017 58.100 0.219 0.000 1.080 186 Y CB 1.521 40.189 38.460 0.346 0.000 1.190 186 Y HN 0.470 nan 8.280 nan 0.000 0.446 187 L N 4.394 125.796 121.223 0.298 0.000 2.513 187 L HA 0.262 4.604 4.340 0.003 0.000 0.272 187 L C -0.638 176.328 176.870 0.160 0.000 1.187 187 L CA 0.159 55.071 54.840 0.119 0.000 0.895 187 L CB 0.241 42.341 42.059 0.069 0.000 1.147 187 L HN 0.462 nan 8.230 nan 0.000 0.483 188 V N 7.135 127.054 119.914 0.009 0.000 2.406 188 V HA 0.238 4.360 4.120 0.003 0.000 0.272 188 V C 0.450 176.565 176.094 0.035 0.000 1.043 188 V CA -0.578 61.702 62.300 -0.034 0.000 0.915 188 V CB 1.054 32.701 31.823 -0.293 0.000 0.988 188 V HN 0.583 nan 8.190 nan 0.000 0.466 189 L N 7.531 128.809 121.223 0.091 0.000 2.349 189 L HA 0.382 4.724 4.340 0.003 0.000 0.275 189 L C -2.081 174.804 176.870 0.025 0.000 1.115 189 L CA -1.695 53.197 54.840 0.087 0.000 0.820 189 L CB 0.972 43.126 42.059 0.158 0.000 1.135 189 L HN 0.423 nan 8.230 nan 0.000 0.445 190 P HA 0.087 nan 4.420 nan 0.000 0.269 190 P C 0.010 177.299 177.300 -0.019 0.000 1.209 190 P CA -0.228 62.858 63.100 -0.024 0.000 0.776 190 P CB 0.517 32.211 31.700 -0.010 0.000 0.876 191 N N 1.528 120.158 118.700 -0.117 0.000 2.192 191 N HA -0.194 4.547 4.740 0.003 0.000 0.188 191 N C 1.721 177.263 175.510 0.052 0.000 1.013 191 N CA 1.730 54.687 53.050 -0.155 0.000 0.863 191 N CB -0.886 37.259 38.487 -0.570 0.000 0.990 191 N HN 0.471 nan 8.380 nan 0.000 0.430 192 A N -0.045 122.793 122.820 0.030 0.000 1.908 192 A HA -0.161 4.160 4.320 0.003 0.000 0.218 192 A C 2.333 179.983 177.584 0.109 0.000 1.181 192 A CA 2.172 54.260 52.037 0.084 0.000 0.627 192 A CB -1.017 18.021 19.000 0.063 0.000 0.818 192 A HN 0.343 nan 8.150 nan 0.000 0.445 193 T N -1.416 113.184 114.554 0.076 0.000 2.851 193 T HA -0.022 4.330 4.350 0.003 0.000 0.262 193 T C 1.611 176.269 174.700 -0.070 0.000 1.043 193 T CA 1.159 63.261 62.100 0.004 0.000 1.140 193 T CB -0.372 68.475 68.868 -0.034 0.000 0.872 193 T HN 0.398 nan 8.240 nan 0.000 0.446 194 F N 2.156 122.020 119.950 -0.144 0.000 2.091 194 F HA -0.217 4.312 4.527 0.003 0.000 0.299 194 F C 2.576 178.334 175.800 -0.071 0.000 1.103 194 F CA 1.531 59.427 58.000 -0.173 0.000 1.228 194 F CB -0.683 38.248 39.000 -0.115 0.000 0.984 194 F HN 0.073 nan 8.300 nan 0.000 0.477 195 T N -0.565 114.188 114.554 0.331 0.000 2.684 195 T HA -0.301 4.051 4.350 0.003 0.000 0.267 195 T C 1.743 176.624 174.700 0.301 0.000 1.036 195 T CA 1.665 63.997 62.100 0.387 0.000 1.148 195 T CB -0.391 68.728 68.868 0.418 0.000 0.863 195 T HN 0.223 nan 8.240 nan 0.000 0.436 196 Q N 0.807 120.701 119.800 0.158 0.000 2.061 196 Q HA -0.045 4.296 4.340 0.003 0.000 0.204 196 Q C 2.081 178.103 176.000 0.037 0.000 0.984 196 Q CA 1.574 57.440 55.803 0.105 0.000 0.846 196 Q CB -0.648 28.136 28.738 0.076 0.000 0.902 196 Q HN 0.605 nan 8.270 nan 0.000 0.421 197 I N -0.988 119.515 120.570 -0.112 0.000 2.163 197 I HA -0.264 3.908 4.170 0.003 0.000 0.243 197 I C 1.976 178.075 176.117 -0.029 0.000 1.085 197 I CA 1.451 62.641 61.300 -0.182 0.000 1.347 197 I CB -0.497 37.223 38.000 -0.466 0.000 1.044 197 I HN 0.395 nan 8.210 nan 0.000 0.408 198 W N 2.452 123.664 121.300 -0.147 0.000 2.335 198 W HA -0.231 4.431 4.660 0.003 0.000 0.311 198 W C 2.479 179.042 176.519 0.074 0.000 1.213 198 W CA 1.520 58.875 57.345 0.018 0.000 1.274 198 W CB -0.088 29.493 29.460 0.202 0.000 1.148 198 W HN -0.148 nan 8.180 nan 0.000 0.498 199 K N -0.104 120.370 120.400 0.124 0.000 2.152 199 K HA -0.163 4.159 4.320 0.003 0.000 0.206 199 K C 1.190 177.695 176.600 -0.159 0.000 1.048 199 K CA 1.754 57.990 56.287 -0.086 0.000 0.933 199 K CB -0.714 31.855 32.500 0.115 0.000 0.721 199 K HN 0.268 nan 8.250 nan 0.000 0.447 200 D N -0.199 120.154 120.400 -0.078 0.000 2.339 200 D HA -0.011 4.631 4.640 0.003 0.000 0.217 200 D C 1.445 177.696 176.300 -0.081 0.000 1.050 200 D CA 0.334 54.299 54.000 -0.059 0.000 0.856 200 D CB 0.324 41.129 40.800 0.007 0.000 0.922 200 D HN 0.152 nan 8.370 nan 0.000 0.518 201 S N -0.789 114.829 115.700 -0.136 0.000 2.527 201 S HA 0.187 4.659 4.470 0.003 0.000 0.222 201 S C 1.844 176.366 174.600 -0.129 0.000 0.985 201 S CA 0.739 58.875 58.200 -0.107 0.000 0.921 201 S CB 0.306 63.450 63.200 -0.095 0.000 0.772 201 S HN 0.240 nan 8.310 nan 0.000 0.529 202 G N 1.184 109.874 108.800 -0.184 0.000 2.199 202 G HA2 -0.267 3.695 3.960 0.003 0.000 0.254 202 G HA3 -0.267 3.695 3.960 0.003 0.000 0.254 202 G C 0.658 175.444 174.900 -0.191 0.000 0.982 202 G CA 0.415 45.413 45.100 -0.170 0.000 0.632 202 G HN 0.501 nan 8.290 nan 0.000 0.529 203 L N 0.613 121.696 121.223 -0.234 0.000 2.109 203 L HA 0.016 4.358 4.340 0.003 0.000 0.207 203 L C 0.316 177.133 176.870 -0.089 0.000 1.086 203 L CA 1.647 56.427 54.840 -0.100 0.000 0.760 203 L CB -1.029 41.080 42.059 0.083 0.000 0.910 203 L HN 0.186 nan 8.230 nan 0.000 0.437 204 P HA -0.158 nan 4.420 nan 0.000 0.217 204 P C 1.403 178.675 177.300 -0.047 0.000 1.148 204 P CA 1.658 64.527 63.100 -0.385 0.000 0.828 204 P CB -0.148 31.151 31.700 -0.667 0.000 0.783 205 G N -1.510 107.240 108.800 -0.083 0.000 2.920 205 G HA2 -0.031 3.931 3.960 0.003 0.000 0.208 205 G HA3 -0.031 3.931 3.960 0.003 0.000 0.208 205 G C 0.379 175.290 174.900 0.018 0.000 1.159 205 G CA 0.065 45.151 45.100 -0.024 0.000 0.784 205 G HN 0.214 nan 8.290 nan 0.000 0.535 206 S N 0.188 115.932 115.700 0.073 0.000 2.545 206 S HA 0.338 4.810 4.470 0.003 0.000 0.275 206 S C 0.101 174.902 174.600 0.336 0.000 1.299 206 S CA -0.447 57.788 58.200 0.057 0.000 1.048 206 S CB 1.836 64.933 63.200 -0.172 0.000 0.938 206 S HN 0.320 nan 8.310 nan 0.000 0.496 207 K N 2.119 122.657 120.400 0.229 0.000 2.234 207 K HA 0.125 4.447 4.320 0.003 0.000 0.282 207 K C -0.706 176.208 176.600 0.524 0.000 1.039 207 K CA -0.605 55.882 56.287 0.334 0.000 0.928 207 K CB 0.617 33.224 32.500 0.178 0.000 1.039 207 K HN 0.694 nan 8.250 nan 0.000 0.470 208 W N 4.885 126.435 121.300 0.416 0.000 2.322 208 W HA 0.038 4.699 4.660 0.002 0.000 0.328 208 W C -0.491 176.187 176.519 0.265 0.000 1.395 208 W CA 0.226 57.814 57.345 0.405 0.000 1.267 208 W CB 0.476 30.041 29.460 0.174 0.000 1.259 208 W HN 0.510 nan 8.180 nan 0.000 0.560 209 R N 4.768 125.087 120.500 -0.302 0.000 2.564 209 R HA 0.080 4.421 4.340 0.003 0.000 0.284 209 R C -0.772 175.066 176.300 -0.770 0.000 1.031 209 R CA -1.131 54.789 56.100 -0.300 0.000 0.904 209 R CB 1.870 32.128 30.300 -0.069 0.000 1.199 209 R HN 0.512 nan 8.270 nan 0.000 0.443 210 E N 3.367 123.231 120.200 -0.560 0.000 2.606 210 E HA -0.217 4.135 4.350 0.003 0.000 0.248 210 E C -0.115 176.324 176.600 -0.269 0.000 1.005 210 E CA 0.965 57.115 56.400 -0.417 0.000 0.946 210 E CB 0.364 30.067 29.700 0.005 0.000 0.928 210 E HN 0.630 nan 8.360 nan 0.000 0.494 211 Q N 1.504 121.144 119.800 -0.265 0.000 2.179 211 Q HA -0.333 4.008 4.340 0.003 0.000 0.170 211 Q C 1.397 177.307 176.000 -0.150 0.000 2.751 211 Q CA 2.079 57.792 55.803 -0.149 0.000 0.600 211 Q CB -1.258 27.441 28.738 -0.065 0.000 0.583 211 Q HN 0.741 nan 8.270 nan 0.000 0.584 212 I N -0.762 119.728 120.570 -0.134 0.000 2.617 212 I HA -0.056 4.116 4.170 0.003 0.000 0.256 212 I C 0.519 176.642 176.117 0.010 0.000 1.167 212 I CA 1.631 62.898 61.300 -0.056 0.000 1.469 212 I CB 0.358 38.340 38.000 -0.031 0.000 1.098 212 I HN 0.338 nan 8.210 nan 0.000 0.436 213 Y N 1.164 121.318 120.300 -0.244 0.000 2.583 213 Y HA 0.222 4.774 4.550 0.003 0.000 0.303 213 Y C -0.841 174.885 175.900 -0.289 0.000 1.108 213 Y CA -1.246 56.712 58.100 -0.236 0.000 1.252 213 Y CB -0.006 38.321 38.460 -0.222 0.000 1.114 213 Y HN 0.226 nan 8.280 nan 0.000 0.594 217 D N 0.332 120.596 120.400 -0.226 0.000 2.117 217 D HA -0.048 4.594 4.640 0.003 0.000 0.198 217 D C 1.545 177.583 176.300 -0.438 0.000 0.982 217 D CA 0.981 54.666 54.000 -0.524 0.000 0.828 217 D CB -0.161 39.924 40.800 -1.192 0.000 0.967 217 D HN 0.219 nan 8.370 nan 0.000 0.464 218 F N 1.888 121.653 119.950 -0.309 0.000 2.102 218 F HA -0.158 4.370 4.527 0.003 0.000 0.298 218 F C 2.675 178.508 175.800 0.056 0.000 1.105 218 F CA 1.173 59.166 58.000 -0.013 0.000 1.239 218 F CB -0.407 38.660 39.000 0.111 0.000 0.991 218 F HN -0.088 nan 8.300 nan 0.000 0.474 219 A N 0.230 123.170 122.820 0.200 0.000 1.902 219 A HA -0.140 4.181 4.320 0.003 0.000 0.217 219 A C 2.135 179.771 177.584 0.086 0.000 1.181 219 A CA 1.531 53.643 52.037 0.125 0.000 0.623 219 A CB -0.774 18.232 19.000 0.010 0.000 0.818 219 A HN 0.264 nan 8.150 nan 0.000 0.443 220 I N 0.076 120.684 120.570 0.063 0.000 2.315 220 I HA -0.179 3.993 4.170 0.003 0.000 0.248 220 I C 2.894 179.054 176.117 0.071 0.000 1.117 220 I CA 1.261 62.613 61.300 0.088 0.000 1.404 220 I CB -1.758 36.285 38.000 0.072 0.000 1.071 220 I HN 0.343 nan 8.210 nan 0.000 0.419 221 A N 0.476 123.327 122.820 0.050 0.000 1.902 221 A HA -0.257 4.064 4.320 0.003 0.000 0.217 221 A C 2.344 179.983 177.584 0.092 0.000 1.181 221 A CA 2.023 54.100 52.037 0.068 0.000 0.623 221 A CB -0.613 18.433 19.000 0.077 0.000 0.818 221 A HN 0.362 nan 8.150 nan 0.000 0.443 222 M N -0.037 119.649 119.600 0.144 0.000 2.117 222 M HA -0.100 4.382 4.480 0.003 0.000 0.262 222 M C 1.926 178.240 176.300 0.022 0.000 1.065 222 M CA 2.284 57.664 55.300 0.135 0.000 1.114 222 M CB -0.483 32.278 32.600 0.268 0.000 1.361 222 M HN 0.394 nan 8.290 nan 0.000 0.408 223 K N -0.455 119.966 120.400 0.034 0.000 2.026 223 K HA -0.096 4.226 4.320 0.003 0.000 0.208 223 K C 1.844 178.465 176.600 0.036 0.000 1.048 223 K CA 1.681 57.974 56.287 0.010 0.000 0.929 223 K CB -0.389 32.135 32.500 0.040 0.000 0.713 223 K HN 0.399 nan 8.250 nan 0.000 0.439 224 A N 0.816 123.669 122.820 0.056 0.000 1.902 224 A HA -0.121 4.201 4.320 0.003 0.000 0.217 224 A C 2.336 179.951 177.584 0.052 0.000 1.181 224 A CA 1.941 54.010 52.037 0.054 0.000 0.623 224 A CB -0.949 18.080 19.000 0.048 0.000 0.818 224 A HN 0.489 nan 8.150 nan 0.000 0.443 225 A N -0.626 122.219 122.820 0.040 0.000 1.902 225 A HA -0.008 4.314 4.320 0.003 0.000 0.217 225 A C 2.216 179.839 177.584 0.066 0.000 1.181 225 A CA 1.844 53.906 52.037 0.042 0.000 0.623 225 A CB -0.860 18.148 19.000 0.014 0.000 0.818 225 A HN 0.410 nan 8.150 nan 0.000 0.443 226 V N -0.170 119.746 119.914 0.004 0.000 2.453 226 V HA -0.124 3.997 4.120 0.003 0.000 0.247 226 V C 2.799 179.015 176.094 0.203 0.000 1.048 226 V CA 1.717 64.039 62.300 0.036 0.000 1.049 226 V CB -1.416 30.323 31.823 -0.140 0.000 0.672 226 V HN 0.605 nan 8.190 nan 0.000 0.457 227 G N -0.232 108.646 108.800 0.130 0.000 2.446 227 G HA2 -0.324 3.637 3.960 0.003 0.000 0.217 227 G HA3 -0.324 3.637 3.960 0.003 0.000 0.217 227 G C 1.646 176.627 174.900 0.135 0.000 1.168 227 G CA 1.175 46.350 45.100 0.127 0.000 0.771 227 G HN 0.475 nan 8.290 nan 0.000 0.551 228 K N -0.667 119.808 120.400 0.125 0.000 2.026 228 K HA -0.172 4.149 4.320 0.003 0.000 0.208 228 K C 2.177 178.865 176.600 0.147 0.000 1.048 228 K CA 1.385 57.734 56.287 0.104 0.000 0.929 228 K CB -0.366 32.184 32.500 0.084 0.000 0.713 228 K HN 0.434 nan 8.250 nan 0.000 0.439 229 W N 1.111 122.431 121.300 0.034 0.000 2.335 229 W HA -0.158 4.503 4.660 0.003 0.000 0.311 229 W C 1.820 178.408 176.519 0.115 0.000 1.213 229 W CA 2.418 59.799 57.345 0.060 0.000 1.274 229 W CB -0.790 28.711 29.460 0.068 0.000 1.148 229 W HN 0.205 nan 8.180 nan 0.000 0.498 230 G N 0.193 109.193 108.800 0.334 0.000 2.446 230 G HA2 -0.282 3.680 3.960 0.003 0.000 0.217 230 G HA3 -0.282 3.680 3.960 0.003 0.000 0.217 230 G C 1.591 176.536 174.900 0.074 0.000 1.168 230 G CA 1.800 47.051 45.100 0.252 0.000 0.771 230 G HN 0.516 nan 8.290 nan 0.000 0.551 231 A N 0.777 123.608 122.820 0.018 0.000 1.930 231 A HA 0.005 4.327 4.320 0.003 0.000 0.217 231 A C 2.068 179.599 177.584 -0.088 0.000 1.175 231 A CA 2.014 54.033 52.037 -0.029 0.000 0.627 231 A CB -0.318 18.667 19.000 -0.026 0.000 0.815 231 A HN 0.269 nan 8.150 nan 0.000 0.443 232 D N -0.377 119.942 120.400 -0.136 0.000 2.224 232 D HA -0.020 4.622 4.640 0.003 0.000 0.205 232 D C 1.986 178.096 176.300 -0.317 0.000 0.965 232 D CA 1.348 55.235 54.000 -0.188 0.000 0.852 232 D CB -0.019 40.690 40.800 -0.152 0.000 0.947 232 D HN 0.382 nan 8.370 nan 0.000 0.494 233 S N -0.834 114.559 115.700 -0.512 0.000 2.456 233 S HA 0.071 4.542 4.470 0.003 0.000 0.224 233 S C 0.168 174.347 174.600 -0.703 0.000 1.035 233 S CA 0.079 57.799 58.200 -0.800 0.000 0.940 233 S CB 0.492 62.762 63.200 -1.549 0.000 0.799 233 S HN 0.235 nan 8.310 nan 0.000 0.508 234 W N 1.110 122.365 121.300 -0.075 0.000 2.736 234 W HA 0.525 5.186 4.660 0.003 0.000 0.335 234 W C 0.676 177.151 176.519 -0.073 0.000 1.059 234 W CA -0.891 56.459 57.345 0.008 0.000 1.226 234 W CB 1.188 30.778 29.460 0.217 0.000 1.416 234 W HN -0.242 nan 8.180 nan 0.000 0.505 235 K N 1.727 122.197 120.400 0.116 0.000 2.334 235 K HA 0.292 4.614 4.320 0.003 0.000 0.195 235 K C 0.951 177.595 176.600 0.073 0.000 1.045 235 K CA -0.015 56.272 56.287 -0.001 0.000 1.004 235 K CB 0.319 32.733 32.500 -0.143 0.000 0.837 235 K HN 0.451 nan 8.250 nan 0.000 0.510 236 A N 2.123 125.036 122.820 0.155 0.000 2.466 236 A HA 0.134 4.456 4.320 0.003 0.000 0.238 236 A C -0.130 177.623 177.584 0.280 0.000 1.074 236 A CA -0.091 52.050 52.037 0.174 0.000 0.774 236 A CB 0.168 19.234 19.000 0.110 0.000 1.015 236 A HN 0.154 nan 8.150 nan 0.000 0.498 237 N N -0.994 117.828 118.700 0.203 0.000 2.531 237 N HA 0.626 5.368 4.740 0.003 0.000 0.290 237 N C 0.533 176.165 175.510 0.205 0.000 1.257 237 N CA 0.404 53.525 53.050 0.120 0.000 0.863 237 N CB 1.585 40.111 38.487 0.064 0.000 1.320 237 N HN 1.386 nan 8.380 nan 0.000 0.538 238 G N -0.355 108.502 108.800 0.094 0.000 2.131 238 G HA2 -0.146 3.816 3.960 0.003 0.000 0.201 238 G HA3 -0.146 3.816 3.960 0.003 0.000 0.201 238 G C -0.488 174.539 174.900 0.213 0.000 1.000 238 G CA 0.447 45.633 45.100 0.144 0.000 0.680 238 G HN 0.630 nan 8.290 nan 0.000 0.514 239 F N -2.113 117.801 119.950 -0.060 0.000 2.713 239 F HA 0.907 5.436 4.527 0.003 0.000 0.311 239 F C -0.334 175.407 175.800 -0.097 0.000 1.141 239 F CA -1.403 56.532 58.000 -0.108 0.000 0.939 239 F CB 0.646 39.574 39.000 -0.120 0.000 1.325 239 F HN 0.829 nan 8.300 nan 0.000 0.453 240 A N 1.445 124.155 122.820 -0.183 0.000 2.387 240 A HA 0.886 5.208 4.320 0.003 0.000 0.298 240 A C -1.393 176.332 177.584 0.236 0.000 1.165 240 A CA -0.923 51.038 52.037 -0.126 0.000 0.814 240 A CB 1.177 20.113 19.000 -0.106 0.000 1.357 240 A HN 0.657 nan 8.150 nan 0.000 0.443 241 I N 0.497 121.250 120.570 0.305 0.000 2.359 241 I HA 0.264 4.435 4.170 0.003 0.000 0.294 241 I C -0.471 175.891 176.117 0.408 0.000 0.987 241 I CA -0.516 61.036 61.300 0.419 0.000 1.225 241 I CB 0.705 38.982 38.000 0.462 0.000 1.366 241 I HN 0.601 nan 8.210 nan 0.000 0.466 242 F N 6.428 126.540 119.950 0.269 0.000 2.502 242 F HA 0.281 4.809 4.527 0.003 0.000 0.371 242 F C 0.170 175.993 175.800 0.038 0.000 1.083 242 F CA 0.272 58.299 58.000 0.044 0.000 1.174 242 F CB 0.409 39.331 39.000 -0.129 0.000 1.096 242 F HN 0.529 nan 8.300 nan 0.000 0.545 243 C N 6.152 125.021 119.300 -0.717 0.000 2.817 243 C HA 0.711 5.173 4.460 0.003 0.000 0.385 243 C C -0.035 174.479 174.990 -0.794 0.000 1.050 243 C CA -0.254 58.492 59.018 -0.455 0.000 1.245 243 C CB -0.189 27.480 27.740 -0.118 0.000 1.706 243 C HN 1.084 nan 8.230 nan 0.000 0.488 244 G N 3.490 111.633 108.800 -1.096 0.000 2.461 244 G HA2 0.695 4.657 3.960 0.003 0.000 0.329 244 G HA3 0.695 4.657 3.960 0.003 0.000 0.329 244 G C -1.151 173.436 174.900 -0.522 0.000 1.170 244 G CA -0.373 44.060 45.100 -1.112 0.000 0.935 244 G HN 0.897 nan 8.290 nan 0.000 0.492 245 V N 1.190 120.823 119.914 -0.468 0.000 2.555 245 V HA 0.598 4.720 4.120 0.003 0.000 0.302 245 V C -0.015 175.911 176.094 -0.280 0.000 1.038 245 V CA -0.443 61.558 62.300 -0.499 0.000 0.887 245 V CB 1.670 32.825 31.823 -1.113 0.000 0.991 245 V HN 0.727 nan 8.190 nan 0.000 0.434 246 M N 4.860 124.265 119.600 -0.324 0.000 2.464 246 M HA 0.609 5.091 4.480 0.003 0.000 0.308 246 M C -1.427 174.401 176.300 -0.786 0.000 1.127 246 M CA -0.445 54.565 55.300 -0.485 0.000 0.913 246 M CB 2.359 34.638 32.600 -0.536 0.000 1.689 246 M HN 0.402 nan 8.290 nan 0.000 0.445 247 L N 1.877 122.734 121.223 -0.609 0.000 2.307 247 L HA 0.906 5.248 4.340 0.003 0.000 0.284 247 L C 0.239 176.687 176.870 -0.704 0.000 1.023 247 L CA -0.677 53.758 54.840 -0.674 0.000 0.810 247 L CB 1.548 43.148 42.059 -0.764 0.000 1.231 247 L HN 0.807 nan 8.230 nan 0.000 0.423 248 G N 1.417 110.116 108.800 -0.169 0.000 2.642 248 G HA2 0.633 4.595 3.960 0.003 0.000 0.293 248 G HA3 0.633 4.595 3.960 0.003 0.000 0.293 248 G C -1.935 173.260 174.900 0.492 0.000 1.341 248 G CA -0.528 44.731 45.100 0.266 0.000 0.916 248 G HN 0.353 nan 8.290 nan 0.000 0.474 249 V N 0.833 121.061 119.914 0.522 0.000 2.789 249 V HA 0.558 4.680 4.120 0.003 0.000 0.311 249 V C -0.517 175.799 176.094 0.369 0.000 1.073 249 V CA -1.045 61.506 62.300 0.419 0.000 0.921 249 V CB 1.857 33.760 31.823 0.134 0.000 1.009 249 V HN 1.053 nan 8.190 nan 0.000 0.426 250 N N 5.750 124.610 118.700 0.268 0.000 2.317 250 N HA 0.201 4.943 4.740 0.003 0.000 0.245 250 N C 0.622 176.144 175.510 0.021 0.000 1.294 250 N CA -0.374 52.648 53.050 -0.047 0.000 0.924 250 N CB 0.307 38.656 38.487 -0.230 0.000 1.186 250 N HN 0.498 nan 8.380 nan 0.000 0.495 251 K N -0.321 120.059 120.400 -0.035 0.000 2.097 251 K HA -0.041 4.280 4.320 0.003 0.000 0.206 251 K C 1.566 178.181 176.600 0.024 0.000 1.049 251 K CA 1.580 57.874 56.287 0.012 0.000 0.933 251 K CB -0.907 31.581 32.500 -0.020 0.000 0.717 251 K HN 0.731 nan 8.250 nan 0.000 0.442 252 A N 0.235 123.056 122.820 0.003 0.000 2.206 252 A HA 0.182 4.503 4.320 0.003 0.000 0.211 252 A C 1.434 179.037 177.584 0.032 0.000 1.158 252 A CA 1.079 53.122 52.037 0.011 0.000 0.761 252 A CB -0.451 18.546 19.000 -0.005 0.000 0.801 252 A HN 0.380 nan 8.150 nan 0.000 0.473 253 G N 0.485 109.316 108.800 0.052 0.000 2.203 253 G HA2 -0.329 3.633 3.960 0.003 0.000 0.263 253 G HA3 -0.329 3.633 3.960 0.003 0.000 0.263 253 G C 0.214 175.142 174.900 0.046 0.000 1.012 253 G CA 1.021 46.157 45.100 0.061 0.000 0.749 253 G HN 0.886 nan 8.290 nan 0.000 0.512 254 D N -1.056 119.373 120.400 0.049 0.000 2.469 254 D HA 0.586 5.228 4.640 0.003 0.000 0.215 254 D C 0.757 177.100 176.300 0.073 0.000 1.154 254 D CA 0.676 54.704 54.000 0.047 0.000 0.832 254 D CB 0.260 41.078 40.800 0.030 0.000 1.008 254 D HN 1.210 nan 8.370 nan 0.000 0.506 255 A N -0.267 122.624 122.820 0.119 0.000 2.547 255 A HA 0.793 5.114 4.320 0.003 0.000 0.297 255 A C -1.222 176.543 177.584 0.301 0.000 1.056 255 A CA -0.425 51.724 52.037 0.186 0.000 0.688 255 A CB 1.687 20.802 19.000 0.192 0.000 1.282 255 A HN 0.374 nan 8.150 nan 0.000 0.400 256 A N 0.874 123.841 122.820 0.245 0.000 2.386 256 A HA 0.925 5.247 4.320 0.003 0.000 0.308 256 A C -0.877 176.714 177.584 0.012 0.000 1.128 256 A CA -0.396 51.769 52.037 0.213 0.000 0.789 256 A CB 1.312 20.451 19.000 0.231 0.000 1.325 256 A HN 1.493 nan 8.150 nan 0.000 0.437 257 H N -0.915 117.959 119.070 -0.328 0.000 3.012 257 H HA 0.734 5.292 4.556 0.003 0.000 0.367 257 H C -0.764 174.520 175.328 -0.073 0.000 1.211 257 H CA 0.235 56.045 56.048 -0.397 0.000 1.139 257 H CB 1.915 30.955 29.762 -1.203 0.000 1.838 257 H HN 0.996 nan 8.280 nan 0.000 0.550 258 A N 2.993 125.553 122.820 -0.434 0.000 2.365 258 A HA 0.714 5.036 4.320 0.003 0.000 0.318 258 A C -1.701 175.661 177.584 -0.371 0.000 1.091 258 A CA -0.380 51.430 52.037 -0.377 0.000 0.763 258 A CB 0.659 19.529 19.000 -0.216 0.000 1.248 258 A HN 0.680 nan 8.150 nan 0.000 0.442 259 Y N -0.524 119.632 120.300 -0.241 0.000 2.871 259 Y HA 0.673 5.224 4.550 0.003 0.000 0.331 259 Y C -0.703 175.254 175.900 0.096 0.000 1.378 259 Y CA -1.522 56.523 58.100 -0.092 0.000 1.079 259 Y CB 0.413 38.837 38.460 -0.060 0.000 1.441 259 Y HN 0.591 nan 8.280 nan 0.000 0.446 260 N N -0.183 118.769 118.700 0.419 0.000 2.531 260 N HA 0.774 5.515 4.740 0.003 0.000 0.290 260 N C -1.800 174.089 175.510 0.632 0.000 1.257 260 N CA -0.810 52.481 53.050 0.401 0.000 0.863 260 N CB 2.169 40.923 38.487 0.445 0.000 1.320 260 N HN 0.640 nan 8.380 nan 0.000 0.538 261 F N -2.744 117.363 119.950 0.261 0.000 2.631 261 F HA 0.752 5.280 4.527 0.003 0.000 0.308 261 F C -0.389 175.470 175.800 0.098 0.000 1.097 261 F CA -0.745 57.368 58.000 0.190 0.000 0.952 261 F CB 1.596 40.705 39.000 0.183 0.000 1.307 261 F HN 0.353 nan 8.300 nan 0.000 0.450 262 T N 1.519 116.072 114.554 -0.001 0.000 2.676 262 T HA 0.768 5.119 4.350 0.003 0.000 0.269 262 T C -1.556 173.078 174.700 -0.110 0.000 0.952 262 T CA -0.721 61.294 62.100 -0.143 0.000 1.040 262 T CB 1.375 69.810 68.868 -0.722 0.000 1.352 262 T HN 0.710 nan 8.240 nan 0.000 0.554 263 L N 1.787 122.853 121.223 -0.262 0.000 2.354 263 L HA 0.529 4.871 4.340 0.003 0.000 0.269 263 L C 0.622 177.371 176.870 -0.202 0.000 1.005 263 L CA -1.121 53.537 54.840 -0.304 0.000 0.819 263 L CB 2.331 44.075 42.059 -0.526 0.000 1.311 263 L HN 0.900 nan 8.230 nan 0.000 0.423 264 T N -2.220 112.244 114.554 -0.150 0.000 2.802 264 T HA 0.111 4.463 4.350 0.003 0.000 0.305 264 T C 0.970 175.655 174.700 -0.026 0.000 1.053 264 T CA -0.452 61.587 62.100 -0.102 0.000 1.058 264 T CB 0.758 69.573 68.868 -0.088 0.000 0.988 264 T HN 0.575 nan 8.240 nan 0.000 0.539 265 K N 0.737 121.113 120.400 -0.039 0.000 2.113 265 K HA -0.148 4.173 4.320 0.003 0.000 0.208 265 K C 1.722 178.296 176.600 -0.043 0.000 1.047 265 K CA 1.856 58.133 56.287 -0.017 0.000 0.928 265 K CB -0.288 32.178 32.500 -0.056 0.000 0.716 265 K HN 0.842 nan 8.250 nan 0.000 0.446 266 D N -0.840 119.522 120.400 -0.062 0.000 2.349 266 D HA -0.114 4.528 4.640 0.003 0.000 0.224 266 D C -0.114 176.148 176.300 -0.062 0.000 1.029 266 D CA 0.406 54.333 54.000 -0.121 0.000 0.879 266 D CB -0.543 40.208 40.800 -0.081 0.000 0.906 266 D HN 0.432 nan 8.370 nan 0.000 0.528 267 H N -2.067 116.939 119.070 -0.106 0.000 3.415 267 H HA -0.204 4.353 4.556 0.003 0.000 0.213 267 H C 1.101 176.353 175.328 -0.127 0.000 1.091 267 H CA 0.319 56.288 56.048 -0.132 0.000 1.182 267 H CB -1.245 28.456 29.762 -0.101 0.000 1.160 267 H HN 0.388 nan 8.280 nan 0.000 0.319 268 A N 0.065 122.886 122.820 0.002 0.000 2.095 268 A HA 0.089 4.411 4.320 0.003 0.000 0.212 268 A C 0.755 178.296 177.584 -0.072 0.000 1.162 268 A CA 0.693 52.711 52.037 -0.032 0.000 0.753 268 A CB 0.634 19.616 19.000 -0.030 0.000 0.840 268 A HN 0.333 nan 8.150 nan 0.000 0.468 269 D N -0.892 119.449 120.400 -0.097 0.000 2.581 269 D HA 0.480 5.122 4.640 0.003 0.000 0.232 269 D C -0.740 175.457 176.300 -0.172 0.000 1.143 269 D CA -0.324 53.599 54.000 -0.128 0.000 0.881 269 D CB 2.049 42.782 40.800 -0.111 0.000 1.500 269 D HN 0.326 nan 8.370 nan 0.000 0.458 270 I N -1.916 118.528 120.570 -0.210 0.000 2.664 270 I HA 0.654 4.825 4.170 0.003 0.000 0.308 270 I C -0.670 175.242 176.117 -0.341 0.000 0.984 270 I CA -0.662 60.502 61.300 -0.227 0.000 1.213 270 I CB 1.510 39.376 38.000 -0.223 0.000 1.379 270 I HN -0.077 nan 8.210 nan 0.000 0.501 271 V N 4.073 123.818 119.914 -0.282 0.000 2.638 271 V HA 0.412 4.534 4.120 0.003 0.000 0.306 271 V C -0.505 175.481 176.094 -0.179 0.000 1.052 271 V CA -0.400 61.734 62.300 -0.276 0.000 0.885 271 V CB 1.567 33.342 31.823 -0.080 0.000 0.999 271 V HN 0.529 nan 8.190 nan 0.000 0.424 272 F N 4.069 124.135 119.950 0.193 0.000 2.389 272 F HA 0.572 5.100 4.527 0.003 0.000 0.337 272 F C -0.214 175.720 175.800 0.224 0.000 1.112 272 F CA -0.555 57.590 58.000 0.241 0.000 1.192 272 F CB 0.628 39.688 39.000 0.100 0.000 1.185 272 F HN 0.427 nan 8.300 nan 0.000 0.552 273 F N 1.960 122.062 119.950 0.253 0.000 2.518 273 F HA 0.422 4.950 4.527 0.003 0.000 0.323 273 F C -0.613 175.205 175.800 0.030 0.000 1.129 273 F CA -0.995 56.986 58.000 -0.031 0.000 0.920 273 F CB 1.355 40.316 39.000 -0.064 0.000 1.160 273 F HN 0.424 nan 8.300 nan 0.000 0.440 274 E N 8.403 128.163 120.200 -0.733 0.000 2.014 274 E HA 0.362 4.714 4.350 0.003 0.000 0.275 274 E C -2.154 173.971 176.600 -0.791 0.000 0.997 274 E CA -2.928 53.161 56.400 -0.519 0.000 0.804 274 E CB 0.994 30.470 29.700 -0.372 0.000 1.090 274 E HN 0.303 nan 8.360 nan 0.000 0.401 275 P HA -0.130 nan 4.420 nan 0.000 0.230 275 P C 0.551 178.049 177.300 0.330 0.000 1.158 275 P CA 0.871 64.034 63.100 0.105 0.000 0.769 275 P CB 0.426 32.411 31.700 0.476 0.000 0.807 276 Q N 0.140 119.893 119.800 -0.079 0.000 2.311 276 Q HA -0.069 4.273 4.340 0.003 0.000 0.203 276 Q C 0.930 176.980 176.000 0.083 0.000 0.954 276 Q CA 1.284 56.952 55.803 -0.227 0.000 0.885 276 Q CB -0.153 28.298 28.738 -0.478 0.000 0.963 276 Q HN 0.430 nan 8.270 nan 0.000 0.471 277 N N -3.046 115.596 118.700 -0.097 0.000 2.036 277 N HA 0.104 4.846 4.740 0.003 0.000 0.228 277 N C 0.654 175.794 175.510 -0.618 0.000 1.368 277 N CA 0.545 53.533 53.050 -0.104 0.000 0.846 277 N CB 0.698 39.112 38.487 -0.120 0.000 1.145 277 N HN 0.079 nan 8.380 nan 0.000 0.502 278 G N -0.799 107.129 108.800 -1.454 0.000 2.159 278 G HA2 -0.146 3.815 3.960 0.003 0.000 0.256 278 G HA3 -0.146 3.815 3.960 0.003 0.000 0.256 278 G C 0.381 174.631 174.900 -1.083 0.000 0.977 278 G CA 0.063 44.019 45.100 -1.907 0.000 0.652 278 G HN 0.787 nan 8.290 nan 0.000 0.531 279 G N -0.645 107.627 108.800 -0.880 0.000 2.432 279 G HA2 0.539 4.501 3.960 0.003 0.000 0.257 279 G HA3 0.539 4.501 3.960 0.003 0.000 0.257 279 G C -0.461 174.124 174.900 -0.525 0.000 1.238 279 G CA -0.543 44.266 45.100 -0.485 0.000 0.838 279 G HN 0.301 nan 8.290 nan 0.000 0.547 280 Y N 0.307 120.571 120.300 -0.059 0.000 2.360 280 Y HA 0.590 5.142 4.550 0.003 0.000 0.337 280 Y C 0.057 175.962 175.900 0.010 0.000 1.039 280 Y CA -0.633 57.488 58.100 0.036 0.000 1.109 280 Y CB 2.069 40.561 38.460 0.053 0.000 1.201 280 Y HN 0.249 nan 8.280 nan 0.000 0.458 281 L N 2.561 123.899 121.223 0.192 0.000 2.431 281 L HA 0.441 4.783 4.340 0.003 0.000 0.266 281 L C 0.439 177.426 176.870 0.196 0.000 0.978 281 L CA -0.563 54.361 54.840 0.139 0.000 0.822 281 L CB 1.797 43.899 42.059 0.072 0.000 1.310 281 L HN 0.551 nan 8.230 nan 0.000 0.409 282 N N 0.388 119.166 118.700 0.130 0.000 2.416 282 N HA -0.024 4.718 4.740 0.003 0.000 0.177 282 N C -0.396 175.257 175.510 0.238 0.000 1.036 282 N CA 0.609 53.745 53.050 0.143 0.000 0.901 282 N CB 0.304 38.843 38.487 0.087 0.000 0.976 282 N HN 0.614 nan 8.380 nan 0.000 0.444 283 D N 0.002 120.444 120.400 0.069 0.000 2.575 283 D HA 0.201 4.843 4.640 0.003 0.000 0.250 283 D C -0.094 176.046 176.300 -0.267 0.000 1.279 283 D CA -0.428 53.402 54.000 -0.284 0.000 0.925 283 D CB 1.087 41.693 40.800 -0.325 0.000 1.261 283 D HN -0.100 nan 8.370 nan 0.000 0.567 284 I N 2.400 122.701 120.570 -0.449 0.000 3.793 284 I HA 0.207 4.379 4.170 0.003 0.000 0.315 284 I C 1.331 177.232 176.117 -0.360 0.000 1.275 284 I CA 0.802 61.860 61.300 -0.404 0.000 1.214 284 I CB 0.039 37.664 38.000 -0.625 0.000 1.018 284 I HN 0.729 nan 8.210 nan 0.000 0.439 285 G N 0.186 108.714 108.800 -0.453 0.000 2.157 285 G HA2 -0.305 3.657 3.960 0.003 0.000 0.248 285 G HA3 -0.305 3.657 3.960 0.003 0.000 0.248 285 G C -0.209 174.189 174.900 -0.836 0.000 0.979 285 G CA 0.067 44.834 45.100 -0.556 0.000 0.650 285 G HN 0.400 nan 8.290 nan 0.000 0.529 286 Y N 0.179 120.289 120.300 -0.317 0.000 2.512 286 Y HA 0.579 5.130 4.550 0.002 0.000 0.348 286 Y C -0.434 175.416 175.900 -0.083 0.000 0.990 286 Y CA -1.325 56.690 58.100 -0.142 0.000 1.033 286 Y CB 1.676 40.102 38.460 -0.057 0.000 1.259 286 Y HN -0.019 nan 8.280 nan 0.000 0.461 287 D N 1.076 121.616 120.400 0.233 0.000 2.274 287 D HA 0.125 4.767 4.640 0.003 0.000 0.239 287 D C -0.345 176.165 176.300 0.350 0.000 1.104 287 D CA -0.246 53.921 54.000 0.278 0.000 0.840 287 D CB 1.905 42.901 40.800 0.327 0.000 1.100 287 D HN 0.385 nan 8.370 nan 0.000 0.477 288 S N 2.209 118.092 115.700 0.305 0.000 2.516 288 S HA -0.009 4.462 4.470 0.003 0.000 0.282 288 S C 0.713 175.569 174.600 0.426 0.000 1.286 288 S CA -0.275 58.094 58.200 0.281 0.000 1.066 288 S CB 0.038 63.381 63.200 0.239 0.000 0.884 288 S HN 0.473 nan 8.310 nan 0.000 0.491 289 Y N 3.755 124.219 120.300 0.273 0.000 2.442 289 Y HA 0.569 5.121 4.550 0.003 0.000 0.250 289 Y C 0.217 176.189 175.900 0.119 0.000 1.113 289 Y CA -0.746 57.487 58.100 0.222 0.000 1.273 289 Y CB 0.409 38.882 38.460 0.022 0.000 1.138 289 Y HN 0.519 nan 8.280 nan 0.000 0.522 290 M N 1.427 120.928 119.600 -0.165 0.000 2.465 290 M HA 0.726 5.208 4.480 0.003 0.000 0.284 290 M C -2.159 174.136 176.300 -0.010 0.000 1.212 290 M CA -0.668 54.565 55.300 -0.112 0.000 0.910 290 M CB 2.454 35.061 32.600 0.011 0.000 1.725 290 M HN 0.154 nan 8.290 nan 0.000 0.477 291 A N 3.619 126.519 122.820 0.133 0.000 2.549 291 A HA 0.877 5.199 4.320 0.003 0.000 0.297 291 A C -1.879 176.000 177.584 0.492 0.000 1.061 291 A CA -0.565 51.666 52.037 0.323 0.000 0.690 291 A CB 1.369 20.692 19.000 0.538 0.000 1.287 291 A HN 0.852 nan 8.150 nan 0.000 0.402 292 F N 0.171 120.346 119.950 0.374 0.000 2.565 292 F HA 0.927 5.455 4.527 0.003 0.000 0.313 292 F C -0.736 175.227 175.800 0.272 0.000 1.091 292 F CA -1.077 57.073 58.000 0.250 0.000 0.915 292 F CB 1.160 40.230 39.000 0.116 0.000 1.208 292 F HN 0.882 nan 8.300 nan 0.000 0.453 293 Y N 0.000 120.426 120.300 0.210 0.000 2.660 293 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 293 Y CA 0.000 58.037 58.100 -0.105 0.000 1.940 293 Y CB 0.000 38.237 38.460 -0.372 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758