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 1mdp_1_2 DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPDPXXXXX XXGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDEA LKDAQTRITK 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.589 176.600 -0.018 0.000 0.988 1 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 1 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 2 I N 0.348 120.907 120.570 -0.019 0.000 4.781 2 I HA -0.593 3.577 4.170 -0.001 0.000 0.046 2 I C 1.190 177.291 176.117 -0.026 0.000 0.630 2 I CA 2.837 64.124 61.300 -0.022 0.000 0.545 2 I CB 0.111 38.096 38.000 -0.024 0.000 0.536 2 I HN 0.644 nan 8.210 nan 0.000 0.156 3 E N 0.570 120.751 120.200 -0.030 0.000 2.244 3 E HA 0.150 4.499 4.350 -0.001 0.000 0.196 3 E C 0.823 177.404 176.600 -0.032 0.000 0.939 3 E CA 0.465 56.842 56.400 -0.037 0.000 0.884 3 E CB -0.215 29.456 29.700 -0.048 0.000 0.850 3 E HN 0.666 nan 8.360 nan 0.000 0.481 4 E N 1.080 121.265 120.200 -0.025 0.000 2.392 4 E HA 0.251 4.601 4.350 -0.001 0.000 0.264 4 E C 0.298 176.892 176.600 -0.011 0.000 1.024 4 E CA 0.586 56.976 56.400 -0.017 0.000 0.903 4 E CB 0.211 29.902 29.700 -0.014 0.000 0.963 4 E HN 0.344 nan 8.360 nan 0.000 0.432 5 G N 3.622 112.420 108.800 -0.003 0.000 2.225 5 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.264 5 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.264 5 G C -0.162 174.741 174.900 0.005 0.000 1.060 5 G CA 0.828 45.931 45.100 0.005 0.000 0.833 5 G HN 0.576 nan 8.290 nan 0.000 0.498 6 K N -1.183 119.218 120.400 0.002 0.000 2.587 6 K HA 0.669 4.988 4.320 -0.001 0.000 0.276 6 K C -1.887 174.695 176.600 -0.030 0.000 0.956 6 K CA -1.163 55.120 56.287 -0.006 0.000 0.857 6 K CB 1.234 33.725 32.500 -0.016 0.000 1.431 6 K HN 0.228 nan 8.250 nan 0.000 0.420 7 L N 3.008 124.195 121.223 -0.059 0.000 2.376 7 L HA 0.462 4.802 4.340 -0.001 0.000 0.275 7 L C -1.366 175.432 176.870 -0.120 0.000 0.987 7 L CA -0.589 54.175 54.840 -0.128 0.000 0.828 7 L CB 1.931 43.839 42.059 -0.252 0.000 1.249 7 L HN 0.404 nan 8.230 nan 0.000 0.409 8 V N 5.949 125.803 119.914 -0.100 0.000 2.384 8 V HA 0.533 4.652 4.120 -0.001 0.000 0.287 8 V C 0.024 176.084 176.094 -0.056 0.000 1.020 8 V CA -0.473 61.790 62.300 -0.061 0.000 0.850 8 V CB 1.640 33.427 31.823 -0.059 0.000 0.987 8 V HN 0.525 nan 8.190 nan 0.000 0.436 9 I N 3.744 124.336 120.570 0.037 0.000 2.474 9 I HA 0.488 4.658 4.170 -0.001 0.000 0.294 9 I C -1.148 175.174 176.117 0.341 0.000 1.005 9 I CA -0.402 60.987 61.300 0.149 0.000 1.113 9 I CB 2.259 40.355 38.000 0.159 0.000 1.289 9 I HN 0.510 nan 8.210 nan 0.000 0.436 10 W N 7.254 128.642 121.300 0.148 0.000 2.532 10 W HA 0.688 5.348 4.660 -0.001 0.000 0.321 10 W C -0.593 176.052 176.519 0.210 0.000 1.037 10 W CA -0.988 56.435 57.345 0.131 0.000 1.220 10 W CB 1.422 30.949 29.460 0.112 0.000 1.361 10 W HN 0.165 nan 8.180 nan 0.000 0.468 11 I N 3.394 124.154 120.570 0.318 0.000 2.752 11 I HA 0.290 4.459 4.170 -0.001 0.000 0.295 11 I C -0.208 175.995 176.117 0.143 0.000 1.219 11 I CA -0.803 60.616 61.300 0.199 0.000 1.030 11 I CB 1.648 39.608 38.000 -0.067 0.000 1.259 11 I HN 0.220 nan 8.210 nan 0.000 0.423 12 N N 3.319 122.092 118.700 0.123 0.000 2.374 12 N HA 0.155 4.895 4.740 -0.001 0.000 0.241 12 N C 0.994 176.497 175.510 -0.011 0.000 1.262 12 N CA 1.146 54.226 53.050 0.049 0.000 0.880 12 N CB 1.208 39.651 38.487 -0.073 0.000 1.105 12 N HN 0.747 nan 8.380 nan 0.000 0.438 13 G N 0.214 108.992 108.800 -0.037 0.000 2.848 13 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.208 13 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.208 13 G C 0.442 175.322 174.900 -0.034 0.000 1.152 13 G CA 0.535 45.600 45.100 -0.058 0.000 0.789 13 G HN 0.790 nan 8.290 nan 0.000 0.531 14 D N -0.969 119.325 120.400 -0.177 0.000 2.398 14 D HA 0.100 4.739 4.640 -0.001 0.000 0.210 14 D C 0.833 176.985 176.300 -0.247 0.000 1.094 14 D CA -0.017 53.830 54.000 -0.255 0.000 0.839 14 D CB 0.328 40.814 40.800 -0.524 0.000 0.963 14 D HN -0.070 nan 8.370 nan 0.000 0.506 15 K N 0.338 120.613 120.400 -0.209 0.000 2.132 15 K HA 0.568 4.888 4.320 -0.001 0.000 0.241 15 K C 0.752 177.263 176.600 -0.150 0.000 1.000 15 K CA -0.707 55.481 56.287 -0.165 0.000 0.911 15 K CB 0.932 33.318 32.500 -0.189 0.000 1.093 15 K HN 0.044 nan 8.250 nan 0.000 0.460 16 G N 1.883 110.595 108.800 -0.146 0.000 2.985 16 G HA2 0.154 4.114 3.960 -0.001 0.000 0.282 16 G HA3 0.154 4.114 3.960 -0.001 0.000 0.282 16 G C 0.689 175.485 174.900 -0.174 0.000 0.791 16 G CA -0.214 44.767 45.100 -0.199 0.000 1.934 16 G HN 0.596 nan 8.290 nan 0.000 0.563 17 Y N 0.379 120.619 120.300 -0.100 0.000 2.286 17 Y HA -0.016 4.533 4.550 -0.001 0.000 0.293 17 Y C 2.052 177.942 175.900 -0.016 0.000 1.124 17 Y CA 0.942 59.002 58.100 -0.067 0.000 1.178 17 Y CB -0.487 37.950 38.460 -0.039 0.000 1.010 17 Y HN 0.389 nan 8.280 nan 0.000 0.536 18 N N 0.623 119.233 118.700 -0.151 0.000 2.244 18 N HA -0.060 4.679 4.740 -0.001 0.000 0.183 18 N C 2.086 177.598 175.510 0.003 0.000 1.016 18 N CA 1.110 54.150 53.050 -0.016 0.000 0.866 18 N CB -0.405 38.030 38.487 -0.086 0.000 0.980 18 N HN 0.573 nan 8.380 nan 0.000 0.430 19 G N 0.631 109.409 108.800 -0.036 0.000 2.430 19 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.216 19 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.216 19 G C 1.385 176.303 174.900 0.029 0.000 1.146 19 G CA 0.128 45.225 45.100 -0.005 0.000 0.793 19 G HN 0.141 nan 8.290 nan 0.000 0.537 20 L N 1.214 122.455 121.223 0.031 0.000 2.156 20 L HA 0.334 4.673 4.340 -0.001 0.000 0.208 20 L C 2.842 179.798 176.870 0.144 0.000 1.095 20 L CA 1.700 56.584 54.840 0.073 0.000 0.770 20 L CB -0.444 41.613 42.059 -0.004 0.000 0.914 20 L HN 0.189 nan 8.230 nan 0.000 0.439 21 A N -1.069 121.826 122.820 0.125 0.000 2.014 21 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 21 A C 2.109 179.768 177.584 0.124 0.000 1.163 21 A CA 1.225 53.338 52.037 0.128 0.000 0.652 21 A CB -0.398 18.679 19.000 0.128 0.000 0.808 21 A HN 0.553 nan 8.150 nan 0.000 0.449 22 E N -0.088 120.176 120.200 0.106 0.000 2.152 22 E HA -0.088 4.261 4.350 -0.001 0.000 0.192 22 E C 1.925 178.601 176.600 0.127 0.000 0.983 22 E CA 1.203 57.661 56.400 0.097 0.000 0.818 22 E CB -0.192 29.548 29.700 0.067 0.000 0.758 22 E HN 0.440 nan 8.360 nan 0.000 0.467 23 V N 0.886 120.889 119.914 0.150 0.000 2.515 23 V HA -0.137 3.983 4.120 -0.001 0.000 0.250 23 V C 2.357 178.644 176.094 0.322 0.000 1.058 23 V CA 1.859 64.266 62.300 0.179 0.000 1.064 23 V CB -0.761 31.124 31.823 0.102 0.000 0.675 23 V HN 0.330 nan 8.190 nan 0.000 0.461 24 G N -0.523 108.505 108.800 0.380 0.000 2.421 24 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.217 24 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.217 24 G C 1.664 176.711 174.900 0.244 0.000 1.143 24 G CA 0.318 45.638 45.100 0.367 0.000 0.784 24 G HN 0.409 nan 8.290 nan 0.000 0.541 25 K N 0.436 120.940 120.400 0.174 0.000 2.097 25 K HA -0.068 4.251 4.320 -0.001 0.000 0.205 25 K C 2.421 179.092 176.600 0.118 0.000 1.050 25 K CA 1.386 57.745 56.287 0.119 0.000 0.938 25 K CB -0.078 32.478 32.500 0.094 0.000 0.718 25 K HN 0.358 nan 8.250 nan 0.000 0.442 26 K N 0.767 121.258 120.400 0.152 0.000 2.025 26 K HA -0.154 4.165 4.320 -0.001 0.000 0.207 26 K C 1.978 178.648 176.600 0.117 0.000 1.049 26 K CA 1.061 57.446 56.287 0.164 0.000 0.933 26 K CB -0.393 32.243 32.500 0.227 0.000 0.714 26 K HN -0.037 nan 8.250 nan 0.000 0.438 27 F N 2.298 122.158 119.950 -0.149 0.000 2.065 27 F HA -0.228 4.298 4.527 -0.001 0.000 0.298 27 F C 2.245 177.918 175.800 -0.211 0.000 1.112 27 F CA 2.371 60.086 58.000 -0.476 0.000 1.212 27 F CB -0.531 38.316 39.000 -0.255 0.000 0.975 27 F HN 0.301 nan 8.300 nan 0.000 0.476 28 E N 0.307 120.486 120.200 -0.035 0.000 2.085 28 E HA -0.325 4.024 4.350 -0.001 0.000 0.194 28 E C 2.377 178.914 176.600 -0.104 0.000 0.994 28 E CA 1.645 57.991 56.400 -0.090 0.000 0.801 28 E CB -0.302 29.407 29.700 0.016 0.000 0.743 28 E HN 0.490 nan 8.360 nan 0.000 0.453 29 K N 0.211 120.585 120.400 -0.044 0.000 2.001 29 K HA -0.208 4.111 4.320 -0.001 0.000 0.214 29 K C 1.373 177.945 176.600 -0.045 0.000 1.050 29 K CA 2.138 58.413 56.287 -0.019 0.000 0.934 29 K CB -0.021 32.496 32.500 0.029 0.000 0.718 29 K HN 0.111 nan 8.250 nan 0.000 0.443 30 D N -0.945 119.418 120.400 -0.062 0.000 2.323 30 D HA -0.023 4.617 4.640 -0.001 0.000 0.209 30 D C 1.232 177.437 176.300 -0.159 0.000 0.973 30 D CA 0.913 54.880 54.000 -0.055 0.000 0.874 30 D CB 0.478 41.320 40.800 0.070 0.000 0.930 30 D HN 0.318 nan 8.370 nan 0.000 0.521 31 T N -1.689 112.673 114.554 -0.320 0.000 3.026 31 T HA 0.314 4.663 4.350 -0.001 0.000 0.245 31 T C 1.572 176.119 174.700 -0.256 0.000 1.004 31 T CA 0.570 62.429 62.100 -0.402 0.000 1.069 31 T CB 1.093 69.373 68.868 -0.980 0.000 1.005 31 T HN 0.193 nan 8.240 nan 0.000 0.472 32 G N 1.741 110.411 108.800 -0.217 0.000 2.141 32 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.231 32 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.231 32 G C 0.028 174.865 174.900 -0.104 0.000 0.984 32 G CA -0.269 44.758 45.100 -0.122 0.000 0.660 32 G HN 0.544 nan 8.290 nan 0.000 0.525 33 I N 1.155 121.635 120.570 -0.151 0.000 2.321 33 I HA 0.291 4.460 4.170 -0.001 0.000 0.291 33 I C 0.698 176.835 176.117 0.032 0.000 0.998 33 I CA -0.720 60.549 61.300 -0.051 0.000 1.227 33 I CB 1.276 39.264 38.000 -0.019 0.000 1.368 33 I HN -0.059 nan 8.210 nan 0.000 0.466 34 K N 4.901 125.316 120.400 0.025 0.000 2.401 34 K HA 0.330 4.649 4.320 -0.001 0.000 0.278 34 K C -0.846 175.766 176.600 0.020 0.000 1.018 34 K CA -0.187 56.116 56.287 0.026 0.000 0.981 34 K CB 1.110 33.615 32.500 0.007 0.000 0.933 34 K HN 0.320 nan 8.250 nan 0.000 0.477 35 V N 3.260 123.176 119.914 0.004 0.000 2.349 35 V HA 0.151 4.271 4.120 -0.001 0.000 0.284 35 V C -0.493 175.576 176.094 -0.043 0.000 1.014 35 V CA -0.792 61.457 62.300 -0.086 0.000 0.826 35 V CB 1.556 33.275 31.823 -0.173 0.000 1.009 35 V HN 0.752 nan 8.190 nan 0.000 0.431 36 T N 4.664 119.192 114.554 -0.044 0.000 2.756 36 T HA 0.545 4.894 4.350 -0.001 0.000 0.290 36 T C -0.174 174.537 174.700 0.019 0.000 0.985 36 T CA -0.340 61.759 62.100 -0.002 0.000 0.955 36 T CB 1.473 70.343 68.868 0.005 0.000 0.930 36 T HN 0.309 nan 8.240 nan 0.000 0.451 37 V N 5.088 125.030 119.914 0.046 0.000 2.435 37 V HA 0.536 4.656 4.120 -0.001 0.000 0.290 37 V C 0.081 176.214 176.094 0.064 0.000 1.030 37 V CA -0.771 61.580 62.300 0.085 0.000 0.881 37 V CB 1.312 33.199 31.823 0.107 0.000 0.983 37 V HN 0.938 nan 8.190 nan 0.000 0.445 38 E N 3.388 123.638 120.200 0.084 0.000 2.393 38 E HA 0.608 4.957 4.350 -0.001 0.000 0.273 38 E C -1.419 175.114 176.600 -0.112 0.000 0.918 38 E CA -0.933 55.413 56.400 -0.091 0.000 0.773 38 E CB 2.266 31.910 29.700 -0.094 0.000 1.275 38 E HN 0.917 nan 8.360 nan 0.000 0.451 39 H N -1.374 117.516 119.070 -0.301 0.000 2.380 39 H HA 0.396 4.951 4.556 -0.001 0.000 0.231 39 H C -2.641 172.478 175.328 -0.347 0.000 1.415 39 H CA -2.100 53.753 56.048 -0.325 0.000 1.433 39 H CB 0.154 29.662 29.762 -0.423 0.000 1.544 39 H HN 0.245 nan 8.280 nan 0.000 0.503 40 P HA 0.040 nan 4.420 nan 0.000 0.271 40 P C -0.232 176.879 177.300 -0.315 0.000 1.218 40 P CA -0.161 62.648 63.100 -0.485 0.000 0.780 40 P CB 1.415 32.649 31.700 -0.778 0.000 0.901 41 D N 2.665 122.932 120.400 -0.222 0.000 2.423 41 D HA -0.030 4.609 4.640 -0.001 0.000 0.238 41 D C 0.717 176.914 176.300 -0.172 0.000 1.142 41 D CA 0.291 54.207 54.000 -0.140 0.000 0.884 41 D CB 0.364 41.105 40.800 -0.098 0.000 1.199 41 D HN 0.315 nan 8.370 nan 0.000 0.438 42 K N 1.396 121.721 120.400 -0.125 0.000 3.311 42 K HA -0.204 4.115 4.320 -0.001 0.000 0.270 42 K C 1.255 177.733 176.600 -0.204 0.000 0.927 42 K CA 0.178 56.381 56.287 -0.141 0.000 0.706 42 K CB -1.749 30.686 32.500 -0.107 0.000 1.418 42 K HN 0.448 nan 8.250 nan 0.000 0.459 43 L N -0.786 120.288 121.223 -0.249 0.000 2.201 43 L HA -0.077 4.262 4.340 -0.001 0.000 0.212 43 L C 2.251 179.042 176.870 -0.131 0.000 1.105 43 L CA 1.657 56.329 54.840 -0.279 0.000 0.775 43 L CB -0.372 41.489 42.059 -0.331 0.000 0.913 43 L HN 0.266 nan 8.230 nan 0.000 0.440 44 E N 1.398 121.361 120.200 -0.394 0.000 2.204 44 E HA -0.254 4.095 4.350 -0.001 0.000 0.194 44 E C 1.458 177.981 176.600 -0.129 0.000 0.989 44 E CA 1.828 57.923 56.400 -0.509 0.000 0.824 44 E CB -0.376 28.529 29.700 -1.325 0.000 0.756 44 E HN 0.832 nan 8.360 nan 0.000 0.477 45 E N 0.460 120.593 120.200 -0.112 0.000 2.307 45 E HA 0.096 4.445 4.350 -0.001 0.000 0.195 45 E C 1.984 178.585 176.600 0.002 0.000 0.975 45 E CA 0.044 56.424 56.400 -0.033 0.000 0.878 45 E CB 0.199 29.860 29.700 -0.065 0.000 0.845 45 E HN 0.156 nan 8.360 nan 0.000 0.488 46 K N 0.442 120.842 120.400 0.001 0.000 2.155 46 K HA -0.058 4.261 4.320 -0.001 0.000 0.203 46 K C 1.795 178.509 176.600 0.191 0.000 1.052 46 K CA 0.539 56.853 56.287 0.045 0.000 0.948 46 K CB -0.071 32.395 32.500 -0.056 0.000 0.728 46 K HN 0.019 nan 8.250 nan 0.000 0.448 47 F N 3.042 123.080 119.950 0.148 0.000 2.025 47 F HA -0.182 4.344 4.527 -0.001 0.000 0.297 47 F C -1.189 174.492 175.800 -0.198 0.000 1.132 47 F CA 1.426 59.435 58.000 0.015 0.000 1.191 47 F CB -1.048 37.808 39.000 -0.241 0.000 0.963 47 F HN -0.013 nan 8.300 nan 0.000 0.481 48 P HA -0.184 nan 4.420 nan 0.000 0.218 48 P C 1.334 178.480 177.300 -0.257 0.000 1.148 48 P CA 1.626 64.543 63.100 -0.306 0.000 0.822 48 P CB -0.264 31.419 31.700 -0.028 0.000 0.784 49 Q N -0.212 119.490 119.800 -0.163 0.000 2.046 49 Q HA -0.089 4.251 4.340 -0.001 0.000 0.200 49 Q C 2.336 178.237 176.000 -0.166 0.000 0.975 49 Q CA 1.724 57.452 55.803 -0.125 0.000 0.836 49 Q CB -1.646 27.050 28.738 -0.069 0.000 0.896 49 Q HN 0.335 nan 8.270 nan 0.000 0.428 50 V N -1.171 118.628 119.914 -0.191 0.000 2.323 50 V HA 0.064 4.184 4.120 -0.001 0.000 0.244 50 V C 2.172 178.057 176.094 -0.349 0.000 1.041 50 V CA 1.782 63.957 62.300 -0.209 0.000 1.025 50 V CB -1.076 30.691 31.823 -0.093 0.000 0.656 50 V HN 0.187 nan 8.190 nan 0.000 0.451 51 A N 0.253 122.708 122.820 -0.608 0.000 2.119 51 A HA 0.340 4.659 4.320 -0.001 0.000 0.217 51 A C 2.371 179.701 177.584 -0.424 0.000 1.153 51 A CA 1.620 53.251 52.037 -0.675 0.000 0.692 51 A CB -0.783 17.408 19.000 -1.348 0.000 0.799 51 A HN 0.997 nan 8.150 nan 0.000 0.458 52 A N -0.207 122.410 122.820 -0.338 0.000 1.968 52 A HA -0.028 4.292 4.320 -0.001 0.000 0.217 52 A C 2.377 179.867 177.584 -0.158 0.000 1.169 52 A CA 2.126 54.036 52.037 -0.212 0.000 0.638 52 A CB -0.996 17.902 19.000 -0.171 0.000 0.812 52 A HN 0.700 nan 8.150 nan 0.000 0.446 53 T N -4.612 109.846 114.554 -0.160 0.000 3.014 53 T HA 0.360 4.710 4.350 -0.001 0.000 0.263 53 T C 1.340 175.968 174.700 -0.119 0.000 1.078 53 T CA 1.454 63.481 62.100 -0.121 0.000 1.135 53 T CB 0.020 68.824 68.868 -0.107 0.000 0.895 53 T HN 1.640 nan 8.240 nan 0.000 0.480 54 G N 0.612 109.320 108.800 -0.153 0.000 2.147 54 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.128 54 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.128 54 G C -0.440 174.370 174.900 -0.150 0.000 1.026 54 G CA -0.014 45.001 45.100 -0.141 0.000 0.693 54 G HN 0.548 nan 8.290 nan 0.000 0.499 55 D N -0.310 119.978 120.400 -0.185 0.000 2.595 55 D HA 0.694 5.334 4.640 -0.001 0.000 0.268 55 D C 1.021 177.159 176.300 -0.271 0.000 1.181 55 D CA 0.847 54.739 54.000 -0.181 0.000 1.085 55 D CB 1.543 42.262 40.800 -0.136 0.000 1.186 55 D HN 1.288 nan 8.370 nan 0.000 0.621 56 G N 0.369 109.010 108.800 -0.266 0.000 2.587 56 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.212 56 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.212 56 G C -2.694 171.940 174.900 -0.444 0.000 1.327 56 G CA -0.663 44.169 45.100 -0.447 0.000 0.898 56 G HN 0.427 nan 8.290 nan 0.000 0.551 57 P HA 0.372 nan 4.420 nan 0.000 0.278 57 P C -0.056 177.075 177.300 -0.281 0.000 1.266 57 P CA -0.193 62.585 63.100 -0.537 0.000 0.807 57 P CB 1.045 32.205 31.700 -0.900 0.000 1.094 58 D N -0.310 119.980 120.400 -0.182 0.000 2.162 58 D HA 0.050 4.689 4.640 -0.001 0.000 0.205 58 D C 0.767 177.022 176.300 -0.076 0.000 0.964 58 D CA 1.136 55.071 54.000 -0.107 0.000 0.847 58 D CB 0.527 41.274 40.800 -0.089 0.000 0.988 58 D HN 0.354 nan 8.370 nan 0.000 0.480 59 I N -0.142 120.384 120.570 -0.074 0.000 2.545 59 I HA 0.427 4.596 4.170 -0.001 0.000 0.292 59 I C -1.667 174.452 176.117 0.004 0.000 1.040 59 I CA -0.834 60.450 61.300 -0.027 0.000 1.068 59 I CB 2.850 40.863 38.000 0.022 0.000 1.251 59 I HN -0.252 nan 8.210 nan 0.000 0.424 60 I N 6.566 127.114 120.570 -0.038 0.000 2.545 60 I HA 0.509 4.678 4.170 -0.001 0.000 0.292 60 I C -1.757 174.502 176.117 0.236 0.000 1.040 60 I CA -0.629 60.701 61.300 0.050 0.000 1.068 60 I CB 1.812 39.539 38.000 -0.454 0.000 1.251 60 I HN 0.564 nan 8.210 nan 0.000 0.424 61 F N 7.377 127.504 119.950 0.295 0.000 2.458 61 F HA 0.608 5.135 4.527 -0.001 0.000 0.336 61 F C -0.528 175.558 175.800 0.478 0.000 1.114 61 F CA -0.251 57.948 58.000 0.331 0.000 0.987 61 F CB 1.547 40.669 39.000 0.203 0.000 1.130 61 F HN 0.433 nan 8.300 nan 0.000 0.458 62 W N 1.780 123.293 121.300 0.356 0.000 3.189 62 W HA 0.541 5.200 4.660 -0.001 0.000 0.314 62 W C -1.342 175.173 176.519 -0.008 0.000 1.204 62 W CA -1.327 56.154 57.345 0.227 0.000 1.171 62 W CB 1.286 30.978 29.460 0.387 0.000 1.394 62 W HN 0.727 nan 8.180 nan 0.000 0.568 63 A N 1.845 124.360 122.820 -0.508 0.000 2.555 63 A HA -0.014 4.305 4.320 -0.001 0.000 0.233 63 A C 1.099 178.651 177.584 -0.053 0.000 1.060 63 A CA 1.385 53.263 52.037 -0.265 0.000 0.759 63 A CB -0.152 18.646 19.000 -0.337 0.000 0.995 63 A HN 0.901 nan 8.150 nan 0.000 0.506 64 H N 0.420 119.355 119.070 -0.225 0.000 2.456 64 H HA -0.144 4.412 4.556 -0.001 0.000 0.296 64 H C 1.346 176.663 175.328 -0.019 0.000 1.079 64 H CA 1.385 57.270 56.048 -0.270 0.000 1.322 64 H CB -0.049 29.585 29.762 -0.213 0.000 1.388 64 H HN 0.782 nan 8.280 nan 0.000 0.538 65 D N 1.740 121.853 120.400 -0.478 0.000 2.158 65 D HA -0.248 4.392 4.640 -0.001 0.000 0.197 65 D C 1.704 177.955 176.300 -0.082 0.000 0.995 65 D CA 1.210 55.015 54.000 -0.326 0.000 0.846 65 D CB -0.357 40.332 40.800 -0.185 0.000 0.941 65 D HN 0.552 nan 8.370 nan 0.000 0.456 66 R N -1.076 119.454 120.500 0.050 0.000 2.275 66 R HA 0.069 4.408 4.340 -0.001 0.000 0.199 66 R C 1.873 177.910 176.300 -0.439 0.000 0.989 66 R CA 0.089 56.091 56.100 -0.163 0.000 1.016 66 R CB -0.251 29.928 30.300 -0.203 0.000 0.918 66 R HN 0.177 nan 8.270 nan 0.000 0.473 67 F N 0.466 120.187 119.950 -0.381 0.000 2.407 67 F HA 0.054 4.581 4.527 -0.001 0.000 0.299 67 F C 2.407 178.014 175.800 -0.322 0.000 1.097 67 F CA 0.953 58.791 58.000 -0.270 0.000 1.422 67 F CB -0.679 38.304 39.000 -0.027 0.000 1.067 67 F HN 0.072 nan 8.300 nan 0.000 0.539 68 G N -0.382 108.267 108.800 -0.251 0.000 2.403 68 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.216 68 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.216 68 G C 2.082 176.550 174.900 -0.719 0.000 1.154 68 G CA 0.743 45.421 45.100 -0.702 0.000 0.784 68 G HN 0.475 nan 8.290 nan 0.000 0.538 69 G N 0.080 108.619 108.800 -0.435 0.000 2.418 69 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.217 69 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.217 69 G C 1.613 176.425 174.900 -0.147 0.000 1.158 69 G CA 1.005 45.932 45.100 -0.288 0.000 0.771 69 G HN 0.390 nan 8.290 nan 0.000 0.545 70 Y N 1.166 121.372 120.300 -0.157 0.000 2.263 70 Y HA 0.192 4.741 4.550 -0.001 0.000 0.292 70 Y C 3.064 178.901 175.900 -0.105 0.000 1.130 70 Y CA -0.068 57.970 58.100 -0.103 0.000 1.179 70 Y CB -1.099 37.283 38.460 -0.129 0.000 0.998 70 Y HN 0.257 nan 8.280 nan 0.000 0.532 71 A N -0.107 122.698 122.820 -0.025 0.000 1.933 71 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 71 A C 2.222 179.818 177.584 0.020 0.000 1.175 71 A CA 1.345 53.373 52.037 -0.015 0.000 0.628 71 A CB -0.517 18.453 19.000 -0.049 0.000 0.814 71 A HN 0.346 nan 8.150 nan 0.000 0.444 72 Q N -0.283 119.482 119.800 -0.059 0.000 2.084 72 Q HA -0.118 4.222 4.340 -0.001 0.000 0.202 72 Q C 2.272 178.299 176.000 0.044 0.000 0.978 72 Q CA 1.779 57.604 55.803 0.037 0.000 0.844 72 Q CB -0.319 28.402 28.738 -0.028 0.000 0.898 72 Q HN 0.604 nan 8.270 nan 0.000 0.426 73 S N -1.383 114.334 115.700 0.028 0.000 2.461 73 S HA 0.069 4.538 4.470 -0.001 0.000 0.228 73 S C 0.981 175.590 174.600 0.015 0.000 1.005 73 S CA 0.746 58.959 58.200 0.022 0.000 0.942 73 S CB 0.151 63.370 63.200 0.031 0.000 0.776 73 S HN 0.642 nan 8.310 nan 0.000 0.514 74 G N 1.176 109.995 108.800 0.031 0.000 2.212 74 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.255 74 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.255 74 G C 0.404 175.308 174.900 0.008 0.000 1.062 74 G CA 0.271 45.388 45.100 0.027 0.000 0.815 74 G HN 0.486 nan 8.290 nan 0.000 0.497 75 L N -1.310 119.926 121.223 0.022 0.000 2.529 75 L HA 0.390 4.729 4.340 -0.001 0.000 0.223 75 L C 1.202 178.107 176.870 0.060 0.000 1.113 75 L CA 0.416 55.256 54.840 0.000 0.000 0.861 75 L CB 0.046 42.090 42.059 -0.026 0.000 1.012 75 L HN 0.244 nan 8.230 nan 0.000 0.461 76 L N 0.129 121.387 121.223 0.058 0.000 2.346 76 L HA 0.601 4.941 4.340 -0.001 0.000 0.276 76 L C 0.105 176.998 176.870 0.039 0.000 1.006 76 L CA -0.567 54.298 54.840 0.041 0.000 0.817 76 L CB 1.976 44.050 42.059 0.024 0.000 1.272 76 L HN -0.109 nan 8.230 nan 0.000 0.421 77 A N 2.254 125.093 122.820 0.030 0.000 2.363 77 A HA 0.242 4.562 4.320 -0.001 0.000 0.270 77 A C -0.007 177.594 177.584 0.029 0.000 1.121 77 A CA -0.319 51.734 52.037 0.026 0.000 0.800 77 A CB 0.432 19.445 19.000 0.021 0.000 1.052 77 A HN 0.777 nan 8.150 nan 0.000 0.493 78 E N 1.818 122.033 120.200 0.026 0.000 2.376 78 E HA 0.287 4.637 4.350 -0.001 0.000 0.266 78 E C -0.339 176.256 176.600 -0.009 0.000 1.009 78 E CA -0.238 56.172 56.400 0.018 0.000 0.902 78 E CB 0.261 29.972 29.700 0.018 0.000 0.972 78 E HN 0.575 nan 8.360 nan 0.000 0.439 79 I N 1.652 122.193 120.570 -0.049 0.000 2.499 79 I HA 0.406 4.575 4.170 -0.001 0.000 0.296 79 I C -0.178 175.881 176.117 -0.095 0.000 0.992 79 I CA -0.402 60.828 61.300 -0.117 0.000 1.297 79 I CB 1.900 39.677 38.000 -0.371 0.000 1.410 79 I HN 0.378 nan 8.210 nan 0.000 0.507 80 T N 2.146 116.664 114.554 -0.061 0.000 3.583 80 T HA 0.487 4.836 4.350 -0.001 0.000 0.266 80 T C -2.402 172.286 174.700 -0.020 0.000 1.296 80 T CA -1.067 61.001 62.100 -0.052 0.000 1.668 80 T CB -0.204 68.645 68.868 -0.031 0.000 0.832 80 T HN 0.554 nan 8.240 nan 0.000 0.649 81 P HA 0.338 nan 4.420 nan 0.000 0.272 81 P C -0.117 177.209 177.300 0.042 0.000 1.230 81 P CA -0.244 62.898 63.100 0.071 0.000 0.788 81 P CB 0.527 32.377 31.700 0.250 0.000 0.949 82 D N -0.435 120.014 120.400 0.081 0.000 2.368 82 D HA 0.022 4.662 4.640 -0.001 0.000 0.240 82 D C 1.098 177.436 176.300 0.063 0.000 1.169 82 D CA -0.376 53.660 54.000 0.059 0.000 0.906 82 D CB 0.711 41.551 40.800 0.067 0.000 1.187 82 D HN 0.294 nan 8.370 nan 0.000 0.435 83 K N 0.641 121.050 120.400 0.014 0.000 2.032 83 K HA -0.259 4.061 4.320 -0.001 0.000 0.209 83 K C 1.975 178.590 176.600 0.025 0.000 1.048 83 K CA 1.410 57.688 56.287 -0.014 0.000 0.927 83 K CB -0.495 31.991 32.500 -0.024 0.000 0.712 83 K HN 0.555 nan 8.250 nan 0.000 0.441 84 A N 0.958 123.812 122.820 0.056 0.000 1.903 84 A HA -0.238 4.082 4.320 -0.001 0.000 0.219 84 A C 2.032 179.673 177.584 0.096 0.000 1.191 84 A CA 1.829 53.905 52.037 0.065 0.000 0.638 84 A CB -1.001 18.043 19.000 0.073 0.000 0.823 84 A HN 0.537 nan 8.150 nan 0.000 0.451 85 F N 0.541 120.521 119.950 0.049 0.000 2.171 85 F HA -0.199 4.327 4.527 -0.001 0.000 0.300 85 F C 2.521 178.429 175.800 0.179 0.000 1.090 85 F CA 2.166 60.230 58.000 0.105 0.000 1.293 85 F CB -0.296 38.783 39.000 0.132 0.000 1.013 85 F HN 0.338 nan 8.300 nan 0.000 0.486 86 Q N -0.204 119.683 119.800 0.145 0.000 2.124 86 Q HA -0.214 4.126 4.340 -0.001 0.000 0.202 86 Q C 1.530 177.614 176.000 0.140 0.000 0.977 86 Q CA 1.612 57.449 55.803 0.056 0.000 0.850 86 Q CB -0.262 28.278 28.738 -0.331 0.000 0.901 86 Q HN 0.390 nan 8.270 nan 0.000 0.429 87 D N 0.319 120.733 120.400 0.024 0.000 2.350 87 D HA -0.085 4.555 4.640 -0.001 0.000 0.216 87 D C 1.065 177.327 176.300 -0.064 0.000 0.968 87 D CA 0.931 54.932 54.000 0.002 0.000 0.894 87 D CB 0.071 40.867 40.800 -0.008 0.000 0.909 87 D HN 0.177 nan 8.370 nan 0.000 0.520 88 K N -0.425 119.884 120.400 -0.151 0.000 2.365 88 K HA 0.127 4.446 4.320 -0.001 0.000 0.197 88 K C 0.633 177.048 176.600 -0.310 0.000 1.042 88 K CA 0.390 56.524 56.287 -0.255 0.000 0.987 88 K CB 0.522 32.780 32.500 -0.403 0.000 0.779 88 K HN 0.098 nan 8.250 nan 0.000 0.484 89 L N 0.073 121.151 121.223 -0.241 0.000 2.319 89 L HA 0.370 4.709 4.340 -0.001 0.000 0.267 89 L C -0.466 176.257 176.870 -0.245 0.000 1.011 89 L CA -1.469 53.168 54.840 -0.337 0.000 0.818 89 L CB 0.728 42.540 42.059 -0.411 0.000 1.316 89 L HN -0.103 nan 8.230 nan 0.000 0.432 90 Y N 1.334 121.541 120.300 -0.156 0.000 2.526 90 Y HA 0.070 4.619 4.550 -0.001 0.000 0.330 90 Y C -1.390 174.455 175.900 -0.092 0.000 1.156 90 Y CA -1.548 56.507 58.100 -0.074 0.000 1.419 90 Y CB -0.075 38.335 38.460 -0.083 0.000 1.250 90 Y HN 0.403 nan 8.280 nan 0.000 0.540 91 P HA -0.243 nan 4.420 nan 0.000 0.217 91 P C 1.455 178.931 177.300 0.294 0.000 1.148 91 P CA 1.584 64.891 63.100 0.345 0.000 0.828 91 P CB -0.188 31.686 31.700 0.290 0.000 0.783 92 F N 0.384 120.428 119.950 0.156 0.000 2.234 92 F HA -0.095 4.432 4.527 -0.001 0.000 0.299 92 F C 1.928 177.749 175.800 0.035 0.000 1.087 92 F CA 1.643 59.694 58.000 0.086 0.000 1.340 92 F CB -2.229 36.796 39.000 0.042 0.000 1.031 92 F HN -0.091 nan 8.300 nan 0.000 0.500 93 T N -3.274 110.842 114.554 -0.730 0.000 2.904 93 T HA -0.177 4.172 4.350 -0.001 0.000 0.267 93 T C 1.646 176.126 174.700 -0.366 0.000 1.059 93 T CA 1.058 62.755 62.100 -0.671 0.000 1.137 93 T CB -1.232 67.150 68.868 -0.809 0.000 0.879 93 T HN 0.587 nan 8.240 nan 0.000 0.467 94 W N 1.953 123.170 121.300 -0.138 0.000 2.358 94 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 94 W C 2.206 178.716 176.519 -0.016 0.000 1.208 94 W CA 0.371 57.685 57.345 -0.052 0.000 1.274 94 W CB -0.088 29.362 29.460 -0.017 0.000 1.138 94 W HN 0.214 nan 8.180 nan 0.000 0.515 95 D N 0.045 120.586 120.400 0.235 0.000 2.123 95 D HA -0.176 4.463 4.640 -0.001 0.000 0.196 95 D C 2.188 178.575 176.300 0.144 0.000 0.992 95 D CA 1.800 55.911 54.000 0.186 0.000 0.833 95 D CB -0.843 40.072 40.800 0.192 0.000 0.954 95 D HN 0.125 nan 8.370 nan 0.000 0.455 96 A N 0.615 123.450 122.820 0.025 0.000 1.933 96 A HA -0.118 4.202 4.320 -0.001 0.000 0.218 96 A C 2.034 179.667 177.584 0.082 0.000 1.175 96 A CA 1.571 53.543 52.037 -0.109 0.000 0.628 96 A CB -0.367 18.237 19.000 -0.661 0.000 0.814 96 A HN 0.239 nan 8.150 nan 0.000 0.444 97 V N -2.802 117.157 119.914 0.074 0.000 3.170 97 V HA 0.438 4.557 4.120 -0.001 0.000 0.354 97 V C 0.354 176.580 176.094 0.219 0.000 1.350 97 V CA -0.118 62.268 62.300 0.143 0.000 1.244 97 V CB -1.039 30.819 31.823 0.058 0.000 1.222 97 V HN 0.405 nan 8.190 nan 0.000 0.478 98 R N 0.714 121.351 120.500 0.228 0.000 2.337 98 R HA 0.485 4.824 4.340 -0.001 0.000 0.319 98 R C -1.701 174.749 176.300 0.249 0.000 0.954 98 R CA -0.719 55.507 56.100 0.211 0.000 0.840 98 R CB 1.171 31.568 30.300 0.162 0.000 1.164 98 R HN 0.447 nan 8.270 nan 0.000 0.472 99 Y N 6.287 126.650 120.300 0.106 0.000 2.334 99 Y HA 0.180 4.729 4.550 -0.001 0.000 0.336 99 Y C -0.559 175.379 175.900 0.064 0.000 0.960 99 Y CA -1.072 57.081 58.100 0.087 0.000 1.164 99 Y CB 0.986 39.500 38.460 0.090 0.000 1.155 99 Y HN 0.855 nan 8.280 nan 0.000 0.478 100 N N 3.846 122.314 118.700 -0.387 0.000 2.705 100 N HA -0.233 4.506 4.740 -0.001 0.000 0.302 100 N C 0.438 175.890 175.510 -0.097 0.000 1.168 100 N CA 1.426 54.305 53.050 -0.285 0.000 0.760 100 N CB -1.097 37.140 38.487 -0.416 0.000 0.986 100 N HN 1.431 nan 8.380 nan 0.000 0.568 101 G N 0.605 109.375 108.800 -0.050 0.000 2.395 101 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.300 101 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.300 101 G C -0.272 174.629 174.900 0.002 0.000 0.998 101 G CA 1.034 46.124 45.100 -0.017 0.000 1.046 101 G HN 1.002 nan 8.290 nan 0.000 0.513 102 K N -1.093 119.323 120.400 0.028 0.000 2.569 102 K HA 0.397 4.716 4.320 -0.001 0.000 0.259 102 K C -0.101 176.544 176.600 0.076 0.000 0.932 102 K CA -0.973 55.340 56.287 0.042 0.000 0.833 102 K CB 1.532 34.068 32.500 0.060 0.000 1.340 102 K HN 0.109 nan 8.250 nan 0.000 0.429 103 L N 4.767 126.018 121.223 0.047 0.000 2.349 103 L HA 0.388 4.727 4.340 -0.001 0.000 0.275 103 L C 1.057 177.981 176.870 0.089 0.000 1.115 103 L CA -0.100 54.791 54.840 0.085 0.000 0.820 103 L CB 0.563 42.643 42.059 0.035 0.000 1.135 103 L HN 0.704 nan 8.230 nan 0.000 0.445 104 I N -0.382 120.275 120.570 0.146 0.000 4.240 104 I HA 0.621 4.790 4.170 -0.001 0.000 0.331 104 I C 0.321 176.548 176.117 0.182 0.000 1.381 104 I CA -0.179 61.215 61.300 0.157 0.000 1.136 104 I CB 0.582 38.709 38.000 0.213 0.000 1.137 104 I HN 0.489 nan 8.210 nan 0.000 0.411 105 A N 0.122 123.020 122.820 0.130 0.000 2.564 105 A HA 0.722 5.042 4.320 -0.001 0.000 0.291 105 A C -2.143 175.435 177.584 -0.010 0.000 1.102 105 A CA -0.450 51.649 52.037 0.103 0.000 0.660 105 A CB 0.685 19.810 19.000 0.208 0.000 1.283 105 A HN 0.141 nan 8.150 nan 0.000 0.430 106 Y N 0.688 121.021 120.300 0.055 0.000 2.331 106 Y HA 0.498 5.048 4.550 -0.001 0.000 0.338 106 Y C -2.202 173.577 175.900 -0.201 0.000 0.976 106 Y CA -2.241 55.852 58.100 -0.010 0.000 1.137 106 Y CB 1.507 39.998 38.460 0.051 0.000 1.172 106 Y HN 0.376 nan 8.280 nan 0.000 0.478 107 P HA 0.107 nan 4.420 nan 0.000 0.276 107 P C 0.037 177.213 177.300 -0.207 0.000 1.243 107 P CA 0.149 63.044 63.100 -0.342 0.000 0.768 107 P CB 1.180 32.508 31.700 -0.620 0.000 0.856 108 I N 1.461 121.962 120.570 -0.116 0.000 3.132 108 I HA 0.360 4.530 4.170 -0.001 0.000 0.255 108 I C 1.073 177.187 176.117 -0.005 0.000 1.118 108 I CA 0.371 61.666 61.300 -0.008 0.000 1.463 108 I CB -1.162 36.913 38.000 0.124 0.000 1.356 108 I HN 0.307 nan 8.210 nan 0.000 0.463 109 A N 0.445 123.259 122.820 -0.011 0.000 2.602 109 A HA 0.690 5.009 4.320 -0.001 0.000 0.290 109 A C -1.358 176.230 177.584 0.007 0.000 1.114 109 A CA -0.381 51.666 52.037 0.018 0.000 0.683 109 A CB 1.636 20.674 19.000 0.064 0.000 1.281 109 A HN -0.142 nan 8.150 nan 0.000 0.416 110 V N 1.420 121.362 119.914 0.046 0.000 2.370 110 V HA 0.433 4.553 4.120 -0.001 0.000 0.283 110 V C -0.193 175.964 176.094 0.105 0.000 1.023 110 V CA -0.280 62.069 62.300 0.082 0.000 0.857 110 V CB 1.076 32.981 31.823 0.137 0.000 0.985 110 V HN 0.876 nan 8.190 nan 0.000 0.443 111 E N 2.961 123.244 120.200 0.137 0.000 2.195 111 E HA 0.851 5.201 4.350 -0.001 0.000 0.271 111 E C -0.484 176.235 176.600 0.200 0.000 0.923 111 E CA -0.645 55.864 56.400 0.182 0.000 0.790 111 E CB 2.316 32.181 29.700 0.275 0.000 1.155 111 E HN 0.866 nan 8.360 nan 0.000 0.402 112 A N 2.645 125.551 122.820 0.144 0.000 2.582 112 A HA 0.394 4.713 4.320 -0.001 0.000 0.297 112 A C -1.274 176.320 177.584 0.016 0.000 1.059 112 A CA -0.761 51.340 52.037 0.106 0.000 0.705 112 A CB 0.674 19.729 19.000 0.091 0.000 1.279 112 A HN 0.517 nan 8.150 nan 0.000 0.404 113 L N 1.336 122.548 121.223 -0.019 0.000 2.436 113 L HA 0.612 4.952 4.340 -0.001 0.000 0.265 113 L C 0.606 177.467 176.870 -0.014 0.000 1.168 113 L CA -0.050 54.754 54.840 -0.060 0.000 0.815 113 L CB 1.328 43.312 42.059 -0.125 0.000 1.109 113 L HN 0.706 nan 8.230 nan 0.000 0.462 114 S N 1.444 117.145 115.700 0.002 0.000 2.618 114 S HA 0.488 4.958 4.470 -0.001 0.000 0.277 114 S C -1.005 173.598 174.600 0.004 0.000 1.138 114 S CA -0.654 57.564 58.200 0.030 0.000 0.844 114 S CB 2.069 65.329 63.200 0.100 0.000 1.127 114 S HN 0.413 nan 8.310 nan 0.000 0.474 115 L N 2.826 124.044 121.223 -0.008 0.000 2.290 115 L HA 0.552 4.892 4.340 -0.001 0.000 0.284 115 L C -1.386 175.506 176.870 0.036 0.000 1.078 115 L CA -0.282 54.535 54.840 -0.040 0.000 0.815 115 L CB 0.244 42.248 42.059 -0.092 0.000 1.162 115 L HN 0.634 nan 8.230 nan 0.000 0.435 116 I N 6.012 126.557 120.570 -0.041 0.000 2.378 116 I HA 0.305 4.474 4.170 -0.001 0.000 0.291 116 I C -0.918 175.168 176.117 -0.051 0.000 0.992 116 I CA -0.682 60.561 61.300 -0.095 0.000 1.154 116 I CB 1.478 39.306 38.000 -0.287 0.000 1.315 116 I HN 0.490 nan 8.210 nan 0.000 0.448 117 Y N 4.424 124.769 120.300 0.074 0.000 2.576 117 Y HA 0.537 5.087 4.550 -0.001 0.000 0.346 117 Y C -0.699 175.448 175.900 0.411 0.000 1.018 117 Y CA -1.493 56.737 58.100 0.217 0.000 1.050 117 Y CB 0.837 39.348 38.460 0.084 0.000 1.280 117 Y HN 0.415 nan 8.280 nan 0.000 0.474 118 N N 2.187 121.172 118.700 0.475 0.000 2.408 118 N HA 0.149 4.888 4.740 -0.001 0.000 0.257 118 N C 0.006 175.636 175.510 0.200 0.000 1.064 118 N CA -0.176 52.991 53.050 0.195 0.000 0.952 118 N CB 1.123 39.627 38.487 0.029 0.000 1.093 118 N HN 0.871 nan 8.380 nan 0.000 0.490 119 K N 1.762 122.212 120.400 0.083 0.000 2.439 119 K HA -0.010 4.310 4.320 -0.001 0.000 0.197 119 K C -0.010 176.638 176.600 0.079 0.000 1.041 119 K CA 0.670 57.028 56.287 0.119 0.000 0.970 119 K CB 0.530 33.038 32.500 0.013 0.000 0.773 119 K HN 0.527 nan 8.250 nan 0.000 0.479 120 D N 0.296 120.721 120.400 0.042 0.000 2.346 120 D HA 0.030 4.669 4.640 -0.001 0.000 0.206 120 D C 1.687 178.003 176.300 0.028 0.000 1.001 120 D CA 0.589 54.601 54.000 0.020 0.000 0.871 120 D CB 0.461 41.258 40.800 -0.006 0.000 0.943 120 D HN 0.144 nan 8.370 nan 0.000 0.518 121 L N -0.532 120.719 121.223 0.047 0.000 2.425 121 L HA 0.220 4.560 4.340 -0.001 0.000 0.215 121 L C 0.312 177.221 176.870 0.065 0.000 1.065 121 L CA 0.237 55.105 54.840 0.047 0.000 0.842 121 L CB 0.789 42.874 42.059 0.042 0.000 1.033 121 L HN -0.108 nan 8.230 nan 0.000 0.474 122 L N 0.591 121.880 121.223 0.110 0.000 2.492 122 L HA 0.354 4.694 4.340 -0.001 0.000 0.258 122 L C -1.960 174.994 176.870 0.141 0.000 1.028 122 L CA -1.378 53.522 54.840 0.101 0.000 0.900 122 L CB 1.529 43.660 42.059 0.120 0.000 1.191 122 L HN -0.256 nan 8.230 nan 0.000 0.459 123 P HA -0.062 nan 4.420 nan 0.000 0.215 123 P C -0.479 176.853 177.300 0.053 0.000 1.157 123 P CA 1.247 64.394 63.100 0.078 0.000 0.868 123 P CB 0.218 31.936 31.700 0.028 0.000 0.788 124 N N -0.913 117.735 118.700 -0.086 0.000 2.258 124 N HA 0.288 5.028 4.740 -0.001 0.000 0.299 124 N C -2.748 172.519 175.510 -0.405 0.000 1.047 124 N CA -1.788 51.125 53.050 -0.228 0.000 0.814 124 N CB 1.510 39.915 38.487 -0.137 0.000 1.413 124 N HN 0.012 nan 8.380 nan 0.000 0.478 125 P HA 0.364 nan 4.420 nan 0.000 0.277 125 P C -2.624 174.473 177.300 -0.339 0.000 1.240 125 P CA -1.097 61.617 63.100 -0.643 0.000 0.798 125 P CB -0.056 31.093 31.700 -0.919 0.000 0.979 126 P HA 0.176 nan 4.420 nan 0.000 0.269 126 P C 0.443 177.625 177.300 -0.196 0.000 1.209 126 P CA 0.049 63.036 63.100 -0.188 0.000 0.776 126 P CB 0.419 32.019 31.700 -0.168 0.000 0.876 127 K N -0.486 119.826 120.400 -0.147 0.000 2.354 127 K HA 0.191 4.511 4.320 -0.001 0.000 0.194 127 K C 0.579 177.110 176.600 -0.114 0.000 1.038 127 K CA 0.602 56.811 56.287 -0.130 0.000 1.052 127 K CB 0.244 32.685 32.500 -0.098 0.000 0.861 127 K HN 0.401 nan 8.250 nan 0.000 0.535 128 T N -1.770 112.723 114.554 -0.102 0.000 2.908 128 T HA 0.221 4.570 4.350 -0.001 0.000 0.290 128 T C -0.087 174.584 174.700 -0.049 0.000 1.034 128 T CA -0.689 61.383 62.100 -0.046 0.000 1.010 128 T CB 0.541 69.402 68.868 -0.011 0.000 1.068 128 T HN 0.201 nan 8.240 nan 0.000 0.481 129 W N 1.243 122.510 121.300 -0.054 0.000 2.409 129 W HA 0.022 4.682 4.660 -0.001 0.000 0.299 129 W C 2.013 178.552 176.519 0.032 0.000 1.203 129 W CA 0.645 57.946 57.345 -0.072 0.000 1.298 129 W CB 0.200 29.535 29.460 -0.207 0.000 1.127 129 W HN 0.791 nan 8.180 nan 0.000 0.528 130 E N 0.125 120.487 120.200 0.270 0.000 2.333 130 E HA -0.216 4.134 4.350 -0.001 0.000 0.198 130 E C 1.605 178.368 176.600 0.271 0.000 1.007 130 E CA 1.382 57.998 56.400 0.360 0.000 0.845 130 E CB -0.324 29.490 29.700 0.190 0.000 0.766 130 E HN 0.502 nan 8.360 nan 0.000 0.507 131 E N 0.209 120.502 120.200 0.156 0.000 2.463 131 E HA 0.036 4.385 4.350 -0.001 0.000 0.193 131 E C 1.393 178.029 176.600 0.060 0.000 1.041 131 E CA 0.008 56.456 56.400 0.079 0.000 0.879 131 E CB 0.052 29.763 29.700 0.019 0.000 0.997 131 E HN 0.278 nan 8.360 nan 0.000 0.478 132 I N 1.393 122.031 120.570 0.114 0.000 2.235 132 I HA 0.012 4.181 4.170 -0.001 0.000 0.241 132 I C -1.222 174.903 176.117 0.013 0.000 1.085 132 I CA -0.402 60.941 61.300 0.072 0.000 1.378 132 I CB -1.214 36.859 38.000 0.122 0.000 1.076 132 I HN -0.012 nan 8.210 nan 0.000 0.415 133 P HA -0.005 nan 4.420 nan 0.000 0.260 133 P C -1.291 175.904 177.300 -0.175 0.000 1.185 133 P CA 0.542 63.462 63.100 -0.300 0.000 0.763 133 P CB -0.054 31.478 31.700 -0.280 0.000 0.776 134 D N 3.452 123.738 120.400 -0.189 0.000 2.433 134 D HA 0.538 5.178 4.640 -0.001 0.000 0.236 134 D C -2.643 173.721 176.300 0.107 0.000 1.026 134 D CA -2.180 51.818 54.000 -0.004 0.000 0.884 134 D CB 0.555 41.369 40.800 0.022 0.000 1.384 134 D HN 0.093 nan 8.370 nan 0.000 0.477 144 K N 0.142 120.593 120.400 0.086 0.000 2.868 144 K HA 0.770 5.089 4.320 -0.001 0.000 0.304 144 K C 1.581 178.264 176.600 0.140 0.000 1.007 144 K CA 0.153 56.492 56.287 0.086 0.000 1.123 144 K CB -0.614 31.914 32.500 0.047 0.000 1.408 144 K HN 0.812 nan 8.250 nan 0.000 0.522 145 S N 0.141 115.912 115.700 0.118 0.000 4.108 145 S HA -0.287 4.182 4.470 -0.001 0.000 0.550 145 S C 0.036 174.726 174.600 0.151 0.000 1.916 145 S CA 2.697 60.971 58.200 0.123 0.000 4.207 145 S CB -1.536 61.723 63.200 0.099 0.000 0.522 145 S HN 1.624 nan 8.310 nan 0.000 0.534 146 A N -0.130 122.764 122.820 0.123 0.000 2.611 146 A HA 0.290 4.609 4.320 -0.001 0.000 0.281 146 A C 0.082 177.747 177.584 0.136 0.000 1.396 146 A CA 0.711 52.807 52.037 0.099 0.000 0.724 146 A CB -2.171 16.859 19.000 0.051 0.000 1.126 146 A HN 2.595 nan 8.150 nan 0.000 0.384 147 L N -0.544 120.758 121.223 0.132 0.000 0.591 147 L HA -0.035 4.304 4.340 -0.001 0.000 0.356 147 L C -0.444 176.566 176.870 0.233 0.000 1.004 147 L CA 1.793 56.731 54.840 0.163 0.000 1.223 147 L CB -0.146 41.976 42.059 0.105 0.000 0.054 147 L HN 1.077 nan 8.230 nan 0.000 0.096 148 M N 5.679 125.422 119.600 0.239 0.000 2.165 148 M HA 0.635 5.114 4.480 -0.001 0.000 0.283 148 M C -1.043 175.410 176.300 0.253 0.000 0.978 148 M CA -0.378 55.045 55.300 0.205 0.000 0.948 148 M CB 1.255 33.929 32.600 0.124 0.000 1.599 148 M HN 0.608 nan 8.290 nan 0.000 0.450 149 F N 1.048 121.016 119.950 0.030 0.000 2.643 149 F HA 0.612 5.138 4.527 -0.001 0.000 0.314 149 F C -0.487 175.276 175.800 -0.063 0.000 1.096 149 F CA -1.435 56.556 58.000 -0.015 0.000 0.953 149 F CB 0.684 39.743 39.000 0.099 0.000 1.345 149 F HN 0.432 nan 8.300 nan 0.000 0.468 150 N N 1.769 120.343 118.700 -0.209 0.000 2.414 150 N HA 0.077 4.816 4.740 -0.001 0.000 0.268 150 N C 0.135 175.486 175.510 -0.265 0.000 1.286 150 N CA 0.261 53.099 53.050 -0.355 0.000 0.896 150 N CB 0.450 38.504 38.487 -0.721 0.000 1.093 150 N HN 0.820 nan 8.380 nan 0.000 0.480 151 L N 2.153 123.219 121.223 -0.262 0.000 2.590 151 L HA 0.097 4.437 4.340 -0.001 0.000 0.227 151 L C 1.581 178.440 176.870 -0.018 0.000 1.099 151 L CA 0.032 54.750 54.840 -0.204 0.000 0.872 151 L CB 0.008 41.894 42.059 -0.288 0.000 1.088 151 L HN 0.464 nan 8.230 nan 0.000 0.479 152 Q N -0.016 119.787 119.800 0.005 0.000 2.311 152 Q HA 0.077 4.417 4.340 -0.001 0.000 0.203 152 Q C 0.277 176.351 176.000 0.123 0.000 0.954 152 Q CA 0.750 56.585 55.803 0.053 0.000 0.885 152 Q CB 0.196 28.955 28.738 0.036 0.000 0.963 152 Q HN 0.303 nan 8.270 nan 0.000 0.471 153 E N 1.402 121.730 120.200 0.212 0.000 2.156 153 E HA 0.164 4.513 4.350 -0.001 0.000 0.279 153 E C -1.721 175.114 176.600 0.391 0.000 0.965 153 E CA -2.307 54.273 56.400 0.300 0.000 0.789 153 E CB 1.607 31.565 29.700 0.429 0.000 1.098 153 E HN -0.113 nan 8.360 nan 0.000 0.397 154 P HA -0.192 nan 4.420 nan 0.000 0.219 154 P C 1.349 178.989 177.300 0.565 0.000 1.146 154 P CA 1.025 64.376 63.100 0.419 0.000 0.808 154 P CB 0.080 32.052 31.700 0.454 0.000 0.779 155 Y N 0.074 120.507 120.300 0.221 0.000 2.114 155 Y HA -0.234 4.315 4.550 -0.001 0.000 0.282 155 Y C 2.116 178.155 175.900 0.232 0.000 1.165 155 Y CA 1.729 59.926 58.100 0.163 0.000 1.148 155 Y CB -1.111 37.237 38.460 -0.186 0.000 0.972 155 Y HN -0.208 nan 8.280 nan 0.000 0.504 156 F N -0.616 119.583 119.950 0.416 0.000 2.259 156 F HA -0.122 4.404 4.527 -0.001 0.000 0.298 156 F C 2.573 178.629 175.800 0.426 0.000 1.088 156 F CA 1.737 59.982 58.000 0.408 0.000 1.358 156 F CB -0.696 38.627 39.000 0.539 0.000 1.040 156 F HN 0.169 nan 8.300 nan 0.000 0.505 157 T N -3.732 111.178 114.554 0.593 0.000 3.022 157 T HA -0.114 4.235 4.350 -0.001 0.000 0.250 157 T C 1.832 176.693 174.700 0.269 0.000 1.060 157 T CA -0.199 62.169 62.100 0.446 0.000 1.013 157 T CB -0.677 68.416 68.868 0.376 0.000 0.982 157 T HN 0.489 nan 8.240 nan 0.000 0.508 158 W N 2.949 124.353 121.300 0.173 0.000 2.335 158 W HA -0.078 4.581 4.660 -0.001 0.000 0.311 158 W C -1.639 174.864 176.519 -0.026 0.000 1.213 158 W CA 1.415 58.823 57.345 0.106 0.000 1.274 158 W CB -1.209 28.403 29.460 0.253 0.000 1.148 158 W HN 0.265 nan 8.180 nan 0.000 0.498 159 P HA -0.261 nan 4.420 nan 0.000 0.218 159 P C 2.081 179.207 177.300 -0.291 0.000 1.154 159 P CA 1.911 64.917 63.100 -0.157 0.000 0.872 159 P CB -0.596 31.092 31.700 -0.019 0.000 0.790 160 L N -1.799 119.203 121.223 -0.367 0.000 2.109 160 L HA -0.112 4.227 4.340 -0.001 0.000 0.207 160 L C 2.230 178.720 176.870 -0.634 0.000 1.086 160 L CA 1.426 55.877 54.840 -0.648 0.000 0.760 160 L CB -0.520 41.015 42.059 -0.874 0.000 0.910 160 L HN -0.086 nan 8.230 nan 0.000 0.437 161 I N 0.125 120.348 120.570 -0.578 0.000 2.252 161 I HA -0.199 3.971 4.170 -0.001 0.000 0.245 161 I C 2.587 178.292 176.117 -0.688 0.000 1.102 161 I CA 1.396 62.335 61.300 -0.603 0.000 1.385 161 I CB -0.385 37.274 38.000 -0.569 0.000 1.064 161 I HN 0.183 nan 8.210 nan 0.000 0.414 162 A N -0.014 122.259 122.820 -0.912 0.000 2.123 162 A HA 0.184 4.503 4.320 -0.001 0.000 0.214 162 A C 2.452 179.841 177.584 -0.324 0.000 1.152 162 A CA 0.957 52.584 52.037 -0.685 0.000 0.728 162 A CB -0.720 17.750 19.000 -0.883 0.000 0.814 162 A HN 0.341 nan 8.150 nan 0.000 0.464 163 A N 0.674 123.329 122.820 -0.275 0.000 1.870 163 A HA -0.326 3.994 4.320 -0.001 0.000 0.219 163 A C 1.772 179.338 177.584 -0.030 0.000 1.224 163 A CA 2.334 54.309 52.037 -0.104 0.000 0.650 163 A CB -0.908 18.067 19.000 -0.042 0.000 0.836 163 A HN 0.498 nan 8.150 nan 0.000 0.454 164 D N -3.148 117.263 120.400 0.019 0.000 2.349 164 D HA 0.306 4.945 4.640 -0.001 0.000 0.224 164 D C 1.057 177.358 176.300 0.003 0.000 1.029 164 D CA 1.297 55.317 54.000 0.035 0.000 0.879 164 D CB 0.109 40.988 40.800 0.132 0.000 0.906 164 D HN 0.565 nan 8.370 nan 0.000 0.528 165 G N -1.286 107.501 108.800 -0.022 0.000 3.246 165 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.218 165 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.218 165 G C 0.706 175.666 174.900 0.101 0.000 0.978 165 G CA -0.252 44.870 45.100 0.037 0.000 0.825 165 G HN 0.437 nan 8.290 nan 0.000 0.546 166 G N 0.477 109.249 108.800 -0.047 0.000 2.484 166 G HA2 0.570 4.530 3.960 -0.001 0.000 0.235 166 G HA3 0.570 4.530 3.960 -0.001 0.000 0.235 166 G C -0.240 174.724 174.900 0.107 0.000 1.282 166 G CA 0.885 45.931 45.100 -0.089 0.000 0.857 166 G HN 1.535 nan 8.290 nan 0.000 0.571 167 Y N -1.782 118.617 120.300 0.166 0.000 2.609 167 Y HA 0.698 5.248 4.550 -0.001 0.000 0.336 167 Y C 0.562 176.609 175.900 0.245 0.000 1.129 167 Y CA -0.785 57.480 58.100 0.274 0.000 1.040 167 Y CB 0.649 39.187 38.460 0.130 0.000 1.310 167 Y HN 0.710 nan 8.280 nan 0.000 0.460 168 A N 1.830 124.720 122.820 0.117 0.000 1.861 168 A HA 0.325 4.645 4.320 -0.001 0.000 0.214 168 A C -0.351 176.860 177.584 -0.622 0.000 1.322 168 A CA 1.086 52.703 52.037 -0.701 0.000 0.601 168 A CB -0.564 17.752 19.000 -1.140 0.000 0.966 168 A HN 0.587 nan 8.150 nan 0.000 0.471 169 F N -0.810 119.229 119.950 0.149 0.000 2.520 169 F HA 0.498 5.024 4.527 -0.001 0.000 0.322 169 F C 0.152 176.234 175.800 0.469 0.000 1.103 169 F CA -0.834 57.344 58.000 0.297 0.000 0.926 169 F CB 1.666 40.808 39.000 0.237 0.000 1.154 169 F HN 0.157 nan 8.300 nan 0.000 0.453 170 K N 1.773 122.513 120.400 0.568 0.000 2.298 170 K HA 0.116 4.436 4.320 -0.001 0.000 0.280 170 K C -1.119 175.597 176.600 0.193 0.000 1.032 170 K CA -0.390 56.072 56.287 0.292 0.000 0.958 170 K CB 0.474 33.065 32.500 0.151 0.000 0.978 170 K HN 0.751 nan 8.250 nan 0.000 0.472 171 Y N 3.723 123.982 120.300 -0.068 0.000 2.636 171 Y HA 0.090 4.639 4.550 -0.001 0.000 0.341 171 Y C -0.700 175.100 175.900 -0.167 0.000 1.169 171 Y CA -0.377 57.555 58.100 -0.280 0.000 1.498 171 Y CB 0.249 38.518 38.460 -0.318 0.000 1.362 171 Y HN 0.571 nan 8.280 nan 0.000 0.494 172 E N 5.963 125.984 120.200 -0.297 0.000 1.996 172 E HA 0.033 4.383 4.350 -0.001 0.000 0.280 172 E C -0.289 176.118 176.600 -0.322 0.000 1.092 172 E CA -0.060 56.216 56.400 -0.206 0.000 0.862 172 E CB -0.251 29.380 29.700 -0.114 0.000 1.066 172 E HN 0.646 nan 8.360 nan 0.000 0.396 173 N N 3.257 121.825 118.700 -0.221 0.000 2.777 173 N HA -0.343 4.397 4.740 -0.001 0.000 0.301 173 N C 0.749 176.096 175.510 -0.270 0.000 1.107 173 N CA 0.919 53.871 53.050 -0.163 0.000 0.790 173 N CB -0.953 37.491 38.487 -0.071 0.000 0.980 173 N HN 0.732 nan 8.380 nan 0.000 0.584 174 G N 0.943 109.459 108.800 -0.474 0.000 3.079 174 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.214 174 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.214 174 G C 0.066 174.565 174.900 -0.669 0.000 1.335 174 G CA 0.555 45.408 45.100 -0.412 0.000 0.822 174 G HN 0.664 nan 8.290 nan 0.000 0.545 175 K N -0.388 119.677 120.400 -0.557 0.000 2.209 175 K HA 0.597 4.917 4.320 -0.001 0.000 0.238 175 K C -0.982 175.280 176.600 -0.564 0.000 1.028 175 K CA -0.641 55.412 56.287 -0.389 0.000 0.935 175 K CB 0.808 33.205 32.500 -0.173 0.000 1.162 175 K HN 0.176 nan 8.250 nan 0.000 0.485 176 Y N 1.027 121.217 120.300 -0.183 0.000 2.491 176 Y HA 0.050 4.599 4.550 -0.001 0.000 0.334 176 Y C -0.207 175.666 175.900 -0.046 0.000 0.969 176 Y CA -0.658 57.397 58.100 -0.074 0.000 1.241 176 Y CB 0.781 39.195 38.460 -0.076 0.000 1.105 176 Y HN 0.463 nan 8.280 nan 0.000 0.503 177 D N 4.300 124.767 120.400 0.111 0.000 2.389 177 D HA -0.016 4.623 4.640 -0.001 0.000 0.263 177 D C 1.062 177.499 176.300 0.229 0.000 1.255 177 D CA 0.327 54.401 54.000 0.123 0.000 0.914 177 D CB 0.557 41.418 40.800 0.102 0.000 1.116 177 D HN 0.667 nan 8.370 nan 0.000 0.502 178 I N 0.854 121.512 120.570 0.146 0.000 3.578 178 I HA 0.064 4.233 4.170 -0.001 0.000 0.295 178 I C 0.904 177.168 176.117 0.246 0.000 1.280 178 I CA 0.142 61.548 61.300 0.177 0.000 1.347 178 I CB 0.133 38.106 38.000 -0.045 0.000 1.051 178 I HN -0.013 nan 8.210 nan 0.000 0.460 179 K N 0.613 121.124 120.400 0.184 0.000 2.372 179 K HA 0.216 4.535 4.320 -0.001 0.000 0.200 179 K C -0.242 176.454 176.600 0.160 0.000 1.022 179 K CA 0.206 56.582 56.287 0.150 0.000 1.125 179 K CB 0.125 32.686 32.500 0.101 0.000 0.855 179 K HN 0.221 nan 8.250 nan 0.000 0.524 180 D N 1.419 121.948 120.400 0.216 0.000 2.456 180 D HA 0.131 4.770 4.640 -0.001 0.000 0.287 180 D C -1.055 175.413 176.300 0.280 0.000 1.186 180 D CA -0.405 53.739 54.000 0.239 0.000 0.916 180 D CB 0.457 41.403 40.800 0.242 0.000 1.029 180 D HN -0.286 nan 8.370 nan 0.000 0.498 181 V N 1.073 121.060 119.914 0.123 0.000 2.481 181 V HA 0.634 4.753 4.120 -0.001 0.000 0.286 181 V C 1.388 177.274 176.094 -0.347 0.000 1.042 181 V CA -0.596 61.652 62.300 -0.086 0.000 0.928 181 V CB 1.894 33.685 31.823 -0.054 0.000 0.986 181 V HN 0.511 nan 8.190 nan 0.000 0.462 182 G N 2.087 110.365 108.800 -0.869 0.000 4.098 182 G HA2 0.312 4.272 3.960 -0.001 0.000 0.300 182 G HA3 0.312 4.272 3.960 -0.001 0.000 0.300 182 G C 0.630 175.226 174.900 -0.507 0.000 1.187 182 G CA 0.418 44.751 45.100 -1.279 0.000 0.964 182 G HN 0.789 nan 8.290 nan 0.000 0.559 183 V N -3.398 116.394 119.914 -0.204 0.000 3.649 183 V HA 0.238 4.358 4.120 -0.001 0.000 0.275 183 V C 0.972 177.041 176.094 -0.041 0.000 1.281 183 V CA 0.972 63.259 62.300 -0.022 0.000 1.143 183 V CB 0.645 32.507 31.823 0.065 0.000 0.892 183 V HN 0.150 nan 8.190 nan 0.000 0.441 184 D N 1.363 121.723 120.400 -0.067 0.000 2.501 184 D HA 0.147 4.786 4.640 -0.001 0.000 0.224 184 D C 0.541 176.828 176.300 -0.022 0.000 1.202 184 D CA -0.164 53.817 54.000 -0.033 0.000 0.829 184 D CB -0.051 40.736 40.800 -0.021 0.000 1.023 184 D HN 0.774 nan 8.370 nan 0.000 0.499 185 N N -0.710 117.971 118.700 -0.032 0.000 2.379 185 N HA 0.319 5.059 4.740 -0.001 0.000 0.260 185 N C 1.245 176.761 175.510 0.010 0.000 1.254 185 N CA -0.007 53.048 53.050 0.008 0.000 0.958 185 N CB 0.546 39.063 38.487 0.050 0.000 1.208 185 N HN -0.159 nan 8.380 nan 0.000 0.532 186 A N -0.209 122.626 122.820 0.026 0.000 1.933 186 A HA 0.008 4.328 4.320 -0.001 0.000 0.218 186 A C 2.039 179.639 177.584 0.025 0.000 1.175 186 A CA 1.824 53.876 52.037 0.025 0.000 0.628 186 A CB -1.748 17.269 19.000 0.028 0.000 0.814 186 A HN 0.811 nan 8.150 nan 0.000 0.444 187 G N -0.287 108.528 108.800 0.025 0.000 2.480 187 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.216 187 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.216 187 G C 1.821 176.701 174.900 -0.034 0.000 1.200 187 G CA 1.859 46.968 45.100 0.015 0.000 0.782 187 G HN 0.837 nan 8.290 nan 0.000 0.554 188 A N 0.862 123.640 122.820 -0.069 0.000 1.859 188 A HA -0.101 4.218 4.320 -0.001 0.000 0.217 188 A C 2.318 179.850 177.584 -0.085 0.000 1.198 188 A CA 2.242 54.205 52.037 -0.124 0.000 0.629 188 A CB -0.548 18.395 19.000 -0.094 0.000 0.830 188 A HN 0.354 nan 8.150 nan 0.000 0.446 189 K N -0.576 119.802 120.400 -0.035 0.000 2.034 189 K HA -0.246 4.074 4.320 -0.001 0.000 0.214 189 K C 2.324 178.928 176.600 0.006 0.000 1.051 189 K CA 1.559 57.840 56.287 -0.011 0.000 0.931 189 K CB -0.514 31.990 32.500 0.007 0.000 0.715 189 K HN 0.489 nan 8.250 nan 0.000 0.446 190 A N 1.149 123.996 122.820 0.045 0.000 1.933 190 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 190 A C 2.430 180.042 177.584 0.046 0.000 1.175 190 A CA 2.065 54.187 52.037 0.142 0.000 0.628 190 A CB -1.124 18.024 19.000 0.246 0.000 0.814 190 A HN 0.468 nan 8.150 nan 0.000 0.444 191 G N -0.072 108.626 108.800 -0.170 0.000 2.484 191 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.215 191 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.215 191 G C 1.489 176.178 174.900 -0.351 0.000 1.219 191 G CA 1.208 45.986 45.100 -0.537 0.000 0.791 191 G HN 0.532 nan 8.290 nan 0.000 0.550 192 L N 1.053 122.163 121.223 -0.189 0.000 2.083 192 L HA -0.019 4.321 4.340 -0.001 0.000 0.209 192 L C 2.914 179.756 176.870 -0.048 0.000 1.083 192 L CA 2.645 57.425 54.840 -0.100 0.000 0.752 192 L CB -0.965 41.057 42.059 -0.061 0.000 0.899 192 L HN 0.234 nan 8.230 nan 0.000 0.433 193 T N -0.615 113.929 114.554 -0.016 0.000 2.708 193 T HA -0.231 4.118 4.350 -0.001 0.000 0.266 193 T C 1.628 176.348 174.700 0.033 0.000 1.037 193 T CA 1.858 63.971 62.100 0.021 0.000 1.146 193 T CB -0.659 68.242 68.868 0.055 0.000 0.865 193 T HN 0.385 nan 8.240 nan 0.000 0.435 194 F N 1.683 121.580 119.950 -0.088 0.000 2.043 194 F HA -0.150 4.377 4.527 -0.001 0.000 0.297 194 F C 2.112 177.860 175.800 -0.087 0.000 1.121 194 F CA 1.200 59.151 58.000 -0.081 0.000 1.199 194 F CB -0.610 38.254 39.000 -0.227 0.000 0.968 194 F HN 0.032 nan 8.300 nan 0.000 0.478 195 L N 0.099 121.342 121.223 0.033 0.000 1.990 195 L HA -0.211 4.129 4.340 -0.001 0.000 0.213 195 L C 2.243 179.102 176.870 -0.020 0.000 1.072 195 L CA 1.916 56.764 54.840 0.013 0.000 0.755 195 L CB -1.036 41.016 42.059 -0.011 0.000 0.889 195 L HN 0.096 nan 8.230 nan 0.000 0.432 196 V N -0.118 119.779 119.914 -0.029 0.000 2.392 196 V HA -0.303 3.817 4.120 -0.001 0.000 0.249 196 V C 2.308 178.379 176.094 -0.039 0.000 1.059 196 V CA 1.896 64.180 62.300 -0.027 0.000 1.051 196 V CB -0.912 30.899 31.823 -0.020 0.000 0.658 196 V HN 0.477 nan 8.190 nan 0.000 0.455 197 D N 0.048 120.404 120.400 -0.073 0.000 2.104 197 D HA -0.154 4.486 4.640 -0.001 0.000 0.194 197 D C 2.146 178.413 176.300 -0.056 0.000 0.994 197 D CA 1.242 55.187 54.000 -0.092 0.000 0.830 197 D CB -0.281 40.422 40.800 -0.162 0.000 0.959 197 D HN 0.328 nan 8.370 nan 0.000 0.452 198 L N 0.212 121.390 121.223 -0.075 0.000 2.046 198 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 198 L C 2.398 179.343 176.870 0.124 0.000 1.077 198 L CA 0.800 55.694 54.840 0.091 0.000 0.747 198 L CB -0.216 41.873 42.059 0.051 0.000 0.896 198 L HN 0.059 nan 8.230 nan 0.000 0.432 199 I N -0.871 119.721 120.570 0.037 0.000 2.163 199 I HA -0.252 3.918 4.170 -0.001 0.000 0.240 199 I C 2.503 178.607 176.117 -0.022 0.000 1.081 199 I CA 0.982 62.285 61.300 0.006 0.000 1.353 199 I CB -0.396 37.598 38.000 -0.010 0.000 1.054 199 I HN 0.100 nan 8.210 nan 0.000 0.407 200 K N 0.945 121.330 120.400 -0.026 0.000 2.113 200 K HA -0.170 4.149 4.320 -0.001 0.000 0.208 200 K C 1.260 177.822 176.600 -0.064 0.000 1.047 200 K CA 1.546 57.810 56.287 -0.038 0.000 0.928 200 K CB -0.872 31.610 32.500 -0.029 0.000 0.716 200 K HN 0.439 nan 8.250 nan 0.000 0.446 201 N N 0.881 119.531 118.700 -0.083 0.000 2.362 201 N HA -0.000 4.739 4.740 -0.001 0.000 0.204 201 N C -0.548 174.714 175.510 -0.414 0.000 1.166 201 N CA -0.086 52.853 53.050 -0.185 0.000 0.831 201 N CB 0.234 38.673 38.487 -0.081 0.000 1.008 201 N HN -0.006 nan 8.380 nan 0.000 0.472 202 K N -0.510 119.731 120.400 -0.266 0.000 3.069 202 K HA -0.259 4.061 4.320 -0.001 0.000 0.267 202 K C -0.311 176.130 176.600 -0.264 0.000 1.082 202 K CA 0.708 56.860 56.287 -0.224 0.000 0.782 202 K CB -1.709 30.684 32.500 -0.179 0.000 1.230 202 K HN 0.623 nan 8.250 nan 0.000 0.488 203 H N -0.897 118.176 119.070 0.004 0.000 2.300 203 H HA 0.174 4.729 4.556 -0.001 0.000 0.312 203 H C 1.254 176.599 175.328 0.028 0.000 1.057 203 H CA 1.285 57.347 56.048 0.023 0.000 1.380 203 H CB 0.152 29.935 29.762 0.035 0.000 1.424 203 H HN 0.166 nan 8.280 nan 0.000 0.534 204 M N 0.363 120.047 119.600 0.139 0.000 2.762 204 M HA 0.303 4.783 4.480 -0.001 0.000 0.306 204 M C -0.682 175.627 176.300 0.016 0.000 1.223 204 M CA -1.042 54.301 55.300 0.071 0.000 0.896 204 M CB 1.470 34.112 32.600 0.070 0.000 1.684 204 M HN 0.050 nan 8.290 nan 0.000 0.491 205 N N 0.205 118.901 118.700 -0.007 0.000 2.456 205 N HA 0.485 5.225 4.740 -0.001 0.000 0.296 205 N C 0.083 175.568 175.510 -0.042 0.000 1.102 205 N CA -0.382 52.655 53.050 -0.022 0.000 0.924 205 N CB 1.623 40.098 38.487 -0.019 0.000 1.186 205 N HN 0.815 nan 8.380 nan 0.000 0.492 206 A N 0.328 123.126 122.820 -0.037 0.000 2.119 206 A HA -0.106 4.214 4.320 -0.001 0.000 0.216 206 A C 0.982 178.540 177.584 -0.043 0.000 1.152 206 A CA 1.018 53.029 52.037 -0.042 0.000 0.708 206 A CB -0.257 18.726 19.000 -0.028 0.000 0.805 206 A HN 0.719 nan 8.150 nan 0.000 0.460 207 D N -1.190 119.188 120.400 -0.036 0.000 2.339 207 D HA 0.020 4.660 4.640 -0.001 0.000 0.217 207 D C 0.059 176.335 176.300 -0.039 0.000 1.050 207 D CA 0.287 54.269 54.000 -0.029 0.000 0.856 207 D CB -1.013 39.777 40.800 -0.017 0.000 0.922 207 D HN 0.073 nan 8.370 nan 0.000 0.518 208 T N 2.204 116.720 114.554 -0.063 0.000 2.829 208 T HA 0.253 4.602 4.350 -0.001 0.000 0.293 208 T C -0.055 174.587 174.700 -0.096 0.000 0.970 208 T CA 0.036 62.087 62.100 -0.081 0.000 1.168 208 T CB 0.685 69.484 68.868 -0.115 0.000 0.911 208 T HN 0.395 nan 8.240 nan 0.000 0.535 209 D N 1.624 121.984 120.400 -0.066 0.000 2.712 209 D HA 0.156 4.795 4.640 -0.001 0.000 0.252 209 D C 1.039 177.306 176.300 -0.056 0.000 1.123 209 D CA -0.962 53.011 54.000 -0.045 0.000 1.109 209 D CB 0.064 40.869 40.800 0.009 0.000 1.313 209 D HN 0.323 nan 8.370 nan 0.000 0.629 210 Y N 0.399 120.625 120.300 -0.123 0.000 2.114 210 Y HA -0.203 4.346 4.550 -0.001 0.000 0.284 210 Y C 2.638 178.518 175.900 -0.034 0.000 1.143 210 Y CA 3.369 61.400 58.100 -0.114 0.000 1.135 210 Y CB -0.274 38.147 38.460 -0.065 0.000 0.980 210 Y HN 0.436 nan 8.280 nan 0.000 0.499 211 S N -0.459 115.326 115.700 0.141 0.000 2.423 211 S HA -0.163 4.307 4.470 -0.001 0.000 0.231 211 S C 1.990 176.593 174.600 0.006 0.000 1.014 211 S CA 1.370 59.621 58.200 0.086 0.000 0.965 211 S CB -0.863 62.406 63.200 0.115 0.000 0.785 211 S HN 0.543 nan 8.310 nan 0.000 0.495 212 I N 1.733 122.297 120.570 -0.010 0.000 2.233 212 I HA -0.057 4.112 4.170 -0.001 0.000 0.243 212 I C 3.058 179.158 176.117 -0.029 0.000 1.093 212 I CA 1.043 62.334 61.300 -0.015 0.000 1.380 212 I CB -0.583 37.408 38.000 -0.015 0.000 1.067 212 I HN 0.440 nan 8.210 nan 0.000 0.413 213 A N 0.092 122.870 122.820 -0.069 0.000 1.877 213 A HA -0.270 4.050 4.320 -0.001 0.000 0.216 213 A C 2.282 179.831 177.584 -0.057 0.000 1.186 213 A CA 1.888 53.886 52.037 -0.066 0.000 0.620 213 A CB -0.660 18.268 19.000 -0.120 0.000 0.822 213 A HN 0.473 nan 8.150 nan 0.000 0.443 214 E N -0.217 119.886 120.200 -0.162 0.000 2.077 214 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 214 E C 2.175 178.779 176.600 0.006 0.000 0.989 214 E CA 0.983 57.306 56.400 -0.129 0.000 0.800 214 E CB -0.233 29.314 29.700 -0.255 0.000 0.746 214 E HN 0.534 nan 8.360 nan 0.000 0.452 215 A N 1.273 124.093 122.820 0.000 0.000 1.877 215 A HA -0.113 4.206 4.320 -0.001 0.000 0.216 215 A C 2.397 179.998 177.584 0.029 0.000 1.186 215 A CA 1.863 53.912 52.037 0.020 0.000 0.620 215 A CB -0.790 18.220 19.000 0.016 0.000 0.822 215 A HN 0.408 nan 8.150 nan 0.000 0.443 216 A N -1.201 121.644 122.820 0.041 0.000 1.877 216 A HA -0.061 4.259 4.320 -0.001 0.000 0.216 216 A C 2.080 179.709 177.584 0.075 0.000 1.186 216 A CA 1.701 53.770 52.037 0.053 0.000 0.620 216 A CB -0.758 18.280 19.000 0.064 0.000 0.822 216 A HN 0.639 nan 8.150 nan 0.000 0.443 217 F N 1.380 121.316 119.950 -0.024 0.000 2.075 217 F HA -0.171 4.355 4.527 -0.001 0.000 0.297 217 F C 2.099 177.882 175.800 -0.028 0.000 1.113 217 F CA 2.106 60.093 58.000 -0.022 0.000 1.218 217 F CB -0.514 38.465 39.000 -0.036 0.000 0.984 217 F HN 0.311 nan 8.300 nan 0.000 0.472 218 N N -0.131 118.572 118.700 0.006 0.000 2.289 218 N HA -0.167 4.573 4.740 -0.001 0.000 0.184 218 N C 1.510 176.956 175.510 -0.107 0.000 1.016 218 N CA 0.864 53.872 53.050 -0.069 0.000 0.872 218 N CB -0.145 38.354 38.487 0.020 0.000 0.973 218 N HN 0.370 nan 8.380 nan 0.000 0.433 219 K N 0.101 120.452 120.400 -0.082 0.000 2.361 219 K HA 0.042 4.362 4.320 -0.001 0.000 0.196 219 K C 0.838 177.380 176.600 -0.096 0.000 1.039 219 K CA 0.326 56.573 56.287 -0.066 0.000 1.001 219 K CB 0.478 32.960 32.500 -0.031 0.000 0.795 219 K HN 0.216 nan 8.250 nan 0.000 0.495 220 G N 2.179 110.882 108.800 -0.162 0.000 2.149 220 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.235 220 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.235 220 G C 0.313 175.157 174.900 -0.093 0.000 1.018 220 G CA 0.360 45.349 45.100 -0.184 0.000 0.728 220 G HN 0.429 nan 8.290 nan 0.000 0.508 221 E N -0.970 119.199 120.200 -0.051 0.000 2.340 221 E HA 0.088 4.438 4.350 -0.001 0.000 0.194 221 E C 1.032 177.651 176.600 0.031 0.000 0.996 221 E CA 0.805 57.203 56.400 -0.004 0.000 0.869 221 E CB 0.517 30.222 29.700 0.008 0.000 0.835 221 E HN 0.342 nan 8.360 nan 0.000 0.493 222 T N -1.013 113.576 114.554 0.058 0.000 2.908 222 T HA 0.478 4.827 4.350 -0.001 0.000 0.290 222 T C 0.295 175.105 174.700 0.182 0.000 1.034 222 T CA -0.227 61.954 62.100 0.135 0.000 1.010 222 T CB 1.793 70.767 68.868 0.177 0.000 1.068 222 T HN 0.005 nan 8.240 nan 0.000 0.481 223 A N 3.539 126.478 122.820 0.199 0.000 2.044 223 A HA 0.492 4.811 4.320 -0.001 0.000 0.213 223 A C 0.682 178.503 177.584 0.395 0.000 1.169 223 A CA 0.563 52.741 52.037 0.235 0.000 0.724 223 A CB -0.026 19.062 19.000 0.147 0.000 0.840 223 A HN 0.707 nan 8.150 nan 0.000 0.463 224 M N -2.259 117.527 119.600 0.309 0.000 2.667 224 M HA 0.554 5.033 4.480 -0.001 0.000 0.286 224 M C -0.685 175.629 176.300 0.023 0.000 1.270 224 M CA -0.231 55.164 55.300 0.159 0.000 0.826 224 M CB 2.691 35.322 32.600 0.052 0.000 1.743 224 M HN 0.044 nan 8.290 nan 0.000 0.460 225 T N 0.720 115.157 114.554 -0.195 0.000 2.830 225 T HA 0.664 5.014 4.350 -0.001 0.000 0.322 225 T C -2.102 172.504 174.700 -0.156 0.000 1.501 225 T CA -0.571 61.419 62.100 -0.183 0.000 1.036 225 T CB 1.220 69.848 68.868 -0.400 0.000 1.379 225 T HN 0.544 nan 8.240 nan 0.000 0.493 226 I N 3.846 124.412 120.570 -0.008 0.000 2.418 226 I HA 0.565 4.735 4.170 -0.001 0.000 0.287 226 I C -0.141 176.127 176.117 0.250 0.000 1.008 226 I CA -0.689 60.642 61.300 0.052 0.000 1.104 226 I CB 1.608 39.587 38.000 -0.035 0.000 1.264 226 I HN 0.459 nan 8.210 nan 0.000 0.438 227 N N 2.944 121.731 118.700 0.145 0.000 3.106 227 N HA 0.548 5.287 4.740 -0.001 0.000 0.253 227 N C -0.829 174.576 175.510 -0.175 0.000 1.506 227 N CA -0.372 52.785 53.050 0.179 0.000 0.876 227 N CB 2.393 40.913 38.487 0.055 0.000 1.452 227 N HN 0.626 nan 8.380 nan 0.000 0.542 228 G N 0.028 108.410 108.800 -0.697 0.000 2.552 228 G HA2 0.453 4.412 3.960 -0.001 0.000 0.318 228 G HA3 0.453 4.412 3.960 -0.001 0.000 0.318 228 G C -1.852 172.081 174.900 -1.612 0.000 1.240 228 G CA -1.069 43.219 45.100 -1.354 0.000 1.002 228 G HN 0.320 nan 8.290 nan 0.000 0.493 229 P HA -0.152 nan 4.420 nan 0.000 0.217 229 P C 1.446 177.888 177.300 -1.431 0.000 1.151 229 P CA 1.940 63.904 63.100 -1.893 0.000 0.849 229 P CB -0.046 31.015 31.700 -1.066 0.000 0.787 230 W N -0.298 120.688 121.300 -0.524 0.000 2.468 230 W HA 0.065 4.725 4.660 -0.001 0.000 0.262 230 W C 1.784 178.220 176.519 -0.138 0.000 1.241 230 W CA 0.914 58.102 57.345 -0.262 0.000 1.232 230 W CB -1.848 27.514 29.460 -0.165 0.000 1.124 230 W HN -0.126 nan 8.180 nan 0.000 0.597 231 A N -0.173 122.459 122.820 -0.314 0.000 2.178 231 A HA 0.076 4.396 4.320 -0.001 0.000 0.211 231 A C 1.562 179.161 177.584 0.025 0.000 1.157 231 A CA 0.678 52.685 52.037 -0.050 0.000 0.780 231 A CB -1.072 17.861 19.000 -0.112 0.000 0.828 231 A HN 0.372 nan 8.150 nan 0.000 0.476 232 W N 1.380 122.610 121.300 -0.117 0.000 2.333 232 W HA -0.209 4.451 4.660 -0.001 0.000 0.316 232 W C 2.820 179.303 176.519 -0.060 0.000 1.215 232 W CA 1.378 58.650 57.345 -0.122 0.000 1.278 232 W CB -1.636 27.831 29.460 0.011 0.000 1.154 232 W HN 0.541 nan 8.180 nan 0.000 0.486 233 S N 0.526 116.364 115.700 0.230 0.000 2.387 233 S HA -0.251 4.218 4.470 -0.001 0.000 0.230 233 S C 1.711 176.369 174.600 0.097 0.000 1.035 233 S CA 1.648 59.939 58.200 0.151 0.000 1.014 233 S CB -0.800 62.469 63.200 0.114 0.000 0.836 233 S HN 0.173 nan 8.310 nan 0.000 0.466 234 N N 1.930 120.679 118.700 0.081 0.000 2.188 234 N HA 0.101 4.840 4.740 -0.001 0.000 0.184 234 N C 1.682 177.213 175.510 0.034 0.000 1.018 234 N CA 1.529 54.615 53.050 0.062 0.000 0.858 234 N CB -0.521 38.015 38.487 0.081 0.000 0.989 234 N HN 0.605 nan 8.380 nan 0.000 0.426 235 I N 0.531 121.095 120.570 -0.011 0.000 2.353 235 I HA -0.172 3.997 4.170 -0.001 0.000 0.248 235 I C 1.351 177.469 176.117 0.002 0.000 1.119 235 I CA 0.903 62.148 61.300 -0.090 0.000 1.417 235 I CB -0.248 37.497 38.000 -0.426 0.000 1.078 235 I HN -0.072 nan 8.210 nan 0.000 0.421 236 D N 0.858 121.305 120.400 0.078 0.000 2.178 236 D HA -0.128 4.512 4.640 -0.001 0.000 0.201 236 D C 2.235 178.585 176.300 0.083 0.000 0.980 236 D CA 1.589 55.674 54.000 0.142 0.000 0.842 236 D CB -0.264 40.634 40.800 0.164 0.000 0.948 236 D HN 0.322 nan 8.370 nan 0.000 0.472 237 T N -0.211 114.379 114.554 0.060 0.000 2.904 237 T HA -0.043 4.307 4.350 -0.001 0.000 0.267 237 T C 2.129 176.846 174.700 0.028 0.000 1.059 237 T CA 0.787 62.912 62.100 0.042 0.000 1.137 237 T CB -0.072 68.819 68.868 0.038 0.000 0.879 237 T HN -0.001 nan 8.240 nan 0.000 0.467 238 S N 0.630 116.342 115.700 0.021 0.000 2.423 238 S HA 0.013 4.482 4.470 -0.001 0.000 0.231 238 S C 0.943 175.541 174.600 -0.004 0.000 1.014 238 S CA 0.519 58.719 58.200 -0.000 0.000 0.965 238 S CB -0.106 63.081 63.200 -0.022 0.000 0.785 238 S HN 0.370 nan 8.310 nan 0.000 0.495 239 K N 0.222 120.633 120.400 0.018 0.000 3.291 239 K HA -0.115 4.204 4.320 -0.001 0.000 0.290 239 K C -0.944 175.660 176.600 0.007 0.000 1.235 239 K CA 0.155 56.454 56.287 0.019 0.000 0.848 239 K CB -2.107 30.396 32.500 0.006 0.000 1.295 239 K HN 0.236 nan 8.250 nan 0.000 0.497 240 V N 1.702 121.621 119.914 0.009 0.000 2.461 240 V HA 0.118 4.238 4.120 -0.001 0.000 0.275 240 V C 0.668 176.811 176.094 0.082 0.000 1.047 240 V CA -0.605 61.677 62.300 -0.029 0.000 0.955 240 V CB 1.381 33.103 31.823 -0.167 0.000 0.988 240 V HN 0.181 nan 8.190 nan 0.000 0.471 241 N N 4.699 123.407 118.700 0.013 0.000 2.405 241 N HA 0.261 5.000 4.740 -0.001 0.000 0.260 241 N C -0.883 174.636 175.510 0.015 0.000 1.152 241 N CA -0.072 52.972 53.050 -0.010 0.000 0.948 241 N CB 0.087 38.546 38.487 -0.047 0.000 1.111 241 N HN 0.641 nan 8.380 nan 0.000 0.485 242 Y N 0.543 120.762 120.300 -0.136 0.000 2.570 242 Y HA 0.865 5.414 4.550 -0.001 0.000 0.345 242 Y C 0.007 175.686 175.900 -0.369 0.000 1.014 242 Y CA -1.478 56.508 58.100 -0.190 0.000 1.063 242 Y CB 0.942 39.419 38.460 0.029 0.000 1.272 242 Y HN 0.326 nan 8.280 nan 0.000 0.477 243 G N 0.882 109.292 108.800 -0.651 0.000 2.519 243 G HA2 0.602 4.561 3.960 -0.001 0.000 0.307 243 G HA3 0.602 4.561 3.960 -0.001 0.000 0.307 243 G C -2.126 172.527 174.900 -0.411 0.000 1.266 243 G CA -1.157 43.492 45.100 -0.751 0.000 0.970 243 G HN 0.681 nan 8.290 nan 0.000 0.481 244 V N 0.545 120.335 119.914 -0.206 0.000 2.448 244 V HA 0.787 4.906 4.120 -0.001 0.000 0.295 244 V C 0.248 176.367 176.094 0.041 0.000 1.025 244 V CA -0.424 61.849 62.300 -0.046 0.000 0.859 244 V CB 1.339 33.084 31.823 -0.129 0.000 0.988 244 V HN 0.942 nan 8.190 nan 0.000 0.431 245 T N 2.639 117.256 114.554 0.106 0.000 2.696 245 T HA 0.526 4.875 4.350 -0.001 0.000 0.291 245 T C -0.974 173.745 174.700 0.032 0.000 1.095 245 T CA -0.297 61.850 62.100 0.079 0.000 1.026 245 T CB 1.977 70.915 68.868 0.118 0.000 1.390 245 T HN 0.521 nan 8.240 nan 0.000 0.513 246 V N 2.792 122.707 119.914 0.001 0.000 2.715 246 V HA 0.442 4.561 4.120 -0.001 0.000 0.299 246 V C 0.145 176.210 176.094 -0.048 0.000 1.054 246 V CA -0.250 62.040 62.300 -0.017 0.000 1.077 246 V CB 0.198 32.008 31.823 -0.022 0.000 0.972 246 V HN 0.735 nan 8.190 nan 0.000 0.484 247 L N 8.148 129.346 121.223 -0.043 0.000 2.456 247 L HA 0.277 4.617 4.340 -0.001 0.000 0.272 247 L C -1.894 174.915 176.870 -0.102 0.000 1.189 247 L CA -1.393 53.399 54.840 -0.080 0.000 0.846 247 L CB 0.378 42.431 42.059 -0.010 0.000 1.111 247 L HN 0.568 nan 8.230 nan 0.000 0.475 248 P HA 0.025 nan 4.420 nan 0.000 0.268 248 P C -0.500 176.790 177.300 -0.016 0.000 1.208 248 P CA -0.312 62.627 63.100 -0.268 0.000 0.777 248 P CB 0.357 31.671 31.700 -0.644 0.000 0.875 249 T N -1.002 113.580 114.554 0.046 0.000 2.918 249 T HA 0.586 4.935 4.350 -0.001 0.000 0.283 249 T C -0.883 173.980 174.700 0.271 0.000 1.001 249 T CA -0.505 61.680 62.100 0.141 0.000 1.041 249 T CB 0.370 69.257 68.868 0.032 0.000 1.028 249 T HN 0.224 nan 8.240 nan 0.000 0.511 250 F N 1.899 121.870 119.950 0.036 0.000 2.507 250 F HA 0.490 5.016 4.527 -0.001 0.000 0.328 250 F C 0.461 176.188 175.800 -0.122 0.000 1.136 250 F CA -0.976 56.959 58.000 -0.109 0.000 0.930 250 F CB 1.208 40.012 39.000 -0.326 0.000 1.166 250 F HN 0.898 nan 8.300 nan 0.000 0.436 251 K N 4.768 124.714 120.400 -0.757 0.000 3.096 251 K HA -0.216 4.103 4.320 -0.001 0.000 0.266 251 K C 0.949 177.384 176.600 -0.275 0.000 1.043 251 K CA 0.849 56.779 56.287 -0.595 0.000 0.758 251 K CB -1.628 30.415 32.500 -0.762 0.000 1.260 251 K HN 1.418 nan 8.250 nan 0.000 0.481 252 G N -0.631 108.064 108.800 -0.175 0.000 2.267 252 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.257 252 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.257 252 G C -0.049 174.815 174.900 -0.061 0.000 0.998 252 G CA 0.614 45.656 45.100 -0.098 0.000 0.620 252 G HN 0.320 nan 8.290 nan 0.000 0.529 253 Q N 1.493 121.260 119.800 -0.055 0.000 2.261 253 Q HA 0.441 4.781 4.340 -0.001 0.000 0.252 253 Q C -2.342 173.670 176.000 0.019 0.000 0.915 253 Q CA -2.082 53.709 55.803 -0.021 0.000 0.915 253 Q CB 1.568 30.294 28.738 -0.021 0.000 1.204 253 Q HN 0.373 nan 8.270 nan 0.000 0.421 254 P HA 0.045 nan 4.420 nan 0.000 0.271 254 P C -0.482 176.837 177.300 0.031 0.000 1.216 254 P CA -0.088 63.026 63.100 0.023 0.000 0.776 254 P CB 0.708 32.409 31.700 0.001 0.000 0.881 255 S N 2.676 118.417 115.700 0.070 0.000 2.549 255 S HA 0.059 4.529 4.470 -0.001 0.000 0.286 255 S C 0.403 174.999 174.600 -0.006 0.000 1.314 255 S CA 0.028 58.258 58.200 0.050 0.000 1.062 255 S CB -0.132 63.169 63.200 0.169 0.000 0.865 255 S HN 0.301 nan 8.310 nan 0.000 0.498 256 K N 3.979 124.337 120.400 -0.069 0.000 2.478 256 K HA 0.302 4.621 4.320 -0.001 0.000 0.236 256 K C -2.532 174.051 176.600 -0.027 0.000 1.021 256 K CA -1.782 54.475 56.287 -0.051 0.000 1.010 256 K CB 1.224 33.678 32.500 -0.076 0.000 1.331 256 K HN 0.392 nan 8.250 nan 0.000 0.470 257 P HA 0.107 nan 4.420 nan 0.000 0.276 257 P C -0.710 176.747 177.300 0.262 0.000 1.244 257 P CA -0.448 62.715 63.100 0.104 0.000 0.801 257 P CB 0.644 32.364 31.700 0.032 0.000 1.006 258 F N 1.020 121.105 119.950 0.224 0.000 2.420 258 F HA 0.159 4.686 4.527 -0.001 0.000 0.352 258 F C 0.359 176.309 175.800 0.251 0.000 1.108 258 F CA -0.919 57.251 58.000 0.283 0.000 1.162 258 F CB 0.594 39.815 39.000 0.369 0.000 1.118 258 F HN -0.045 nan 8.300 nan 0.000 0.510 259 V N 4.088 124.300 119.914 0.496 0.000 2.465 259 V HA 0.651 4.771 4.120 -0.001 0.000 0.279 259 V C 0.472 176.784 176.094 0.364 0.000 1.045 259 V CA -0.600 61.913 62.300 0.355 0.000 0.938 259 V CB 1.021 33.010 31.823 0.276 0.000 0.986 259 V HN 0.855 nan 8.190 nan 0.000 0.467 260 G N 3.050 112.047 108.800 0.328 0.000 2.513 260 G HA2 0.589 4.549 3.960 -0.001 0.000 0.317 260 G HA3 0.589 4.549 3.960 -0.001 0.000 0.317 260 G C -1.196 173.814 174.900 0.182 0.000 1.277 260 G CA -0.490 44.792 45.100 0.304 0.000 0.955 260 G HN 0.532 nan 8.290 nan 0.000 0.484 261 V N 3.555 123.557 119.914 0.146 0.000 2.294 261 V HA 0.200 4.320 4.120 -0.001 0.000 0.272 261 V C 0.263 176.306 176.094 -0.086 0.000 1.027 261 V CA -0.763 61.498 62.300 -0.065 0.000 0.823 261 V CB 0.886 32.534 31.823 -0.292 0.000 1.030 261 V HN 0.707 nan 8.190 nan 0.000 0.457 262 L N 6.082 127.264 121.223 -0.069 0.000 2.584 262 L HA 0.234 4.574 4.340 -0.001 0.000 0.272 262 L C 0.475 177.282 176.870 -0.105 0.000 1.195 262 L CA 1.247 56.041 54.840 -0.076 0.000 0.920 262 L CB 0.219 42.277 42.059 -0.002 0.000 1.173 262 L HN 0.734 nan 8.230 nan 0.000 0.489 263 S N 3.559 119.127 115.700 -0.221 0.000 2.638 263 S HA 0.913 5.382 4.470 -0.001 0.000 0.302 263 S C -0.588 173.836 174.600 -0.293 0.000 1.096 263 S CA -0.398 57.614 58.200 -0.313 0.000 0.953 263 S CB 1.821 64.667 63.200 -0.590 0.000 1.107 263 S HN 0.900 nan 8.310 nan 0.000 0.503 264 A N 0.986 123.636 122.820 -0.284 0.000 2.363 264 A HA 0.745 5.065 4.320 -0.001 0.000 0.296 264 A C 0.130 177.743 177.584 0.049 0.000 1.237 264 A CA -0.601 51.175 52.037 -0.436 0.000 0.773 264 A CB 0.281 18.800 19.000 -0.802 0.000 1.153 264 A HN 0.940 nan 8.150 nan 0.000 0.473 265 G N 1.196 110.123 108.800 0.211 0.000 2.389 265 G HA2 0.584 4.544 3.960 -0.001 0.000 0.328 265 G HA3 0.584 4.544 3.960 -0.001 0.000 0.328 265 G C -0.518 174.385 174.900 0.005 0.000 1.133 265 G CA -0.622 44.585 45.100 0.179 0.000 0.891 265 G HN 0.666 nan 8.290 nan 0.000 0.485 266 I N 1.915 122.501 120.570 0.027 0.000 2.312 266 I HA 0.113 4.283 4.170 -0.001 0.000 0.290 266 I C 0.134 176.254 176.117 0.004 0.000 1.008 266 I CA -0.966 60.344 61.300 0.016 0.000 1.226 266 I CB 1.379 39.413 38.000 0.057 0.000 1.371 266 I HN 0.371 nan 8.210 nan 0.000 0.468 267 N N 5.036 123.739 118.700 0.005 0.000 2.412 267 N HA -0.013 4.727 4.740 -0.001 0.000 0.258 267 N C 0.879 176.389 175.510 0.001 0.000 1.236 267 N CA 0.458 53.541 53.050 0.055 0.000 0.882 267 N CB 1.410 39.916 38.487 0.032 0.000 1.066 267 N HN 0.764 nan 8.380 nan 0.000 0.465 268 A N 3.658 126.475 122.820 -0.005 0.000 2.121 268 A HA 0.050 4.370 4.320 -0.001 0.000 0.218 268 A C 1.830 179.392 177.584 -0.037 0.000 1.154 268 A CA 1.506 53.532 52.037 -0.017 0.000 0.679 268 A CB -0.517 18.475 19.000 -0.013 0.000 0.795 268 A HN 0.781 nan 8.150 nan 0.000 0.458 269 A N -0.722 122.060 122.820 -0.063 0.000 2.218 269 A HA 0.539 4.858 4.320 -0.001 0.000 0.209 269 A C 1.439 178.984 177.584 -0.065 0.000 1.168 269 A CA 0.814 52.807 52.037 -0.072 0.000 0.804 269 A CB -0.931 18.005 19.000 -0.106 0.000 0.834 269 A HN 0.767 nan 8.150 nan 0.000 0.482 270 S N 1.456 117.121 115.700 -0.058 0.000 2.525 270 S HA 0.391 4.861 4.470 -0.001 0.000 0.285 270 S C -0.842 173.738 174.600 -0.032 0.000 1.283 270 S CA -0.857 57.312 58.200 -0.051 0.000 1.072 270 S CB 0.027 63.200 63.200 -0.044 0.000 0.867 270 S HN 0.224 nan 8.310 nan 0.000 0.492 271 P HA 0.092 nan 4.420 nan 0.000 0.255 271 P C -0.345 176.950 177.300 -0.007 0.000 1.248 271 P CA 0.168 63.257 63.100 -0.019 0.000 0.807 271 P CB 0.208 31.894 31.700 -0.023 0.000 1.150 272 N N 0.294 118.990 118.700 -0.006 0.000 2.380 272 N HA 0.082 4.822 4.740 -0.001 0.000 0.255 272 N C 1.158 176.679 175.510 0.019 0.000 1.158 272 N CA -0.144 52.910 53.050 0.007 0.000 0.878 272 N CB 0.416 38.900 38.487 -0.005 0.000 1.138 272 N HN -0.035 nan 8.380 nan 0.000 0.509 273 K N 1.304 121.717 120.400 0.022 0.000 2.020 273 K HA -0.130 4.190 4.320 -0.001 0.000 0.212 273 K C 1.468 178.103 176.600 0.058 0.000 1.050 273 K CA 1.486 57.794 56.287 0.036 0.000 0.929 273 K CB 0.135 32.653 32.500 0.030 0.000 0.714 273 K HN 0.063 nan 8.250 nan 0.000 0.443 274 E N -0.147 120.089 120.200 0.059 0.000 2.274 274 E HA -0.013 4.336 4.350 -0.001 0.000 0.194 274 E C 1.670 178.333 176.600 0.107 0.000 0.996 274 E CA 0.459 56.904 56.400 0.076 0.000 0.840 274 E CB 0.061 29.799 29.700 0.064 0.000 0.772 274 E HN 0.207 nan 8.360 nan 0.000 0.491 275 L N -0.321 120.971 121.223 0.115 0.000 2.109 275 L HA -0.080 4.259 4.340 -0.001 0.000 0.207 275 L C 2.285 179.231 176.870 0.127 0.000 1.086 275 L CA 1.059 56.012 54.840 0.188 0.000 0.760 275 L CB -0.437 41.722 42.059 0.167 0.000 0.910 275 L HN 0.178 nan 8.230 nan 0.000 0.437 276 A N 0.071 122.925 122.820 0.056 0.000 1.897 276 A HA -0.167 4.153 4.320 -0.001 0.000 0.215 276 A C 2.328 179.954 177.584 0.070 0.000 1.181 276 A CA 1.263 53.318 52.037 0.031 0.000 0.620 276 A CB -0.244 18.776 19.000 0.033 0.000 0.821 276 A HN 0.244 nan 8.150 nan 0.000 0.443 277 K N -0.515 119.938 120.400 0.090 0.000 2.057 277 K HA -0.172 4.147 4.320 -0.001 0.000 0.207 277 K C 2.147 178.735 176.600 -0.019 0.000 1.049 277 K CA 1.495 57.824 56.287 0.070 0.000 0.931 277 K CB -0.139 32.427 32.500 0.111 0.000 0.714 277 K HN 0.656 nan 8.250 nan 0.000 0.440 278 E N 0.248 120.498 120.200 0.084 0.000 2.051 278 E HA -0.197 4.152 4.350 -0.001 0.000 0.192 278 E C 1.897 178.635 176.600 0.229 0.000 0.991 278 E CA 1.005 57.509 56.400 0.173 0.000 0.799 278 E CB -0.079 29.815 29.700 0.324 0.000 0.748 278 E HN 0.235 nan 8.360 nan 0.000 0.449 279 F N 1.075 120.981 119.950 -0.072 0.000 2.186 279 F HA -0.126 4.401 4.527 -0.001 0.000 0.299 279 F C 1.875 177.599 175.800 -0.127 0.000 1.090 279 F CA 1.047 58.861 58.000 -0.311 0.000 1.307 279 F CB -0.006 38.404 39.000 -0.983 0.000 1.019 279 F HN -0.017 nan 8.300 nan 0.000 0.489 280 L N 0.018 121.154 121.223 -0.146 0.000 2.007 280 L HA -0.150 4.189 4.340 -0.001 0.000 0.205 280 L C 2.386 179.013 176.870 -0.406 0.000 1.073 280 L CA 1.712 56.349 54.840 -0.338 0.000 0.744 280 L CB -0.732 41.022 42.059 -0.509 0.000 0.898 280 L HN 0.075 nan 8.230 nan 0.000 0.435 281 E N -0.205 119.687 120.200 -0.512 0.000 2.152 281 E HA -0.129 4.221 4.350 -0.001 0.000 0.192 281 E C 1.575 178.084 176.600 -0.152 0.000 0.983 281 E CA 0.878 56.960 56.400 -0.530 0.000 0.818 281 E CB 0.019 29.145 29.700 -0.956 0.000 0.758 281 E HN 0.456 nan 8.360 nan 0.000 0.467 282 N N -0.824 117.806 118.700 -0.117 0.000 2.415 282 N HA 0.009 4.749 4.740 -0.001 0.000 0.174 282 N C 0.860 176.160 175.510 -0.350 0.000 1.048 282 N CA 0.757 53.720 53.050 -0.146 0.000 0.895 282 N CB 0.180 38.630 38.487 -0.062 0.000 1.036 282 N HN 0.177 nan 8.380 nan 0.000 0.449 283 Y N -0.494 119.685 120.300 -0.201 0.000 2.594 283 Y HA 0.290 4.840 4.550 -0.001 0.000 0.283 283 Y C 1.796 177.478 175.900 -0.363 0.000 1.140 283 Y CA -0.136 57.794 58.100 -0.283 0.000 1.261 283 Y CB -0.096 38.131 38.460 -0.388 0.000 1.358 283 Y HN -0.104 nan 8.280 nan 0.000 0.513 284 L N -0.188 120.830 121.223 -0.342 0.000 2.084 284 L HA 0.144 4.484 4.340 -0.001 0.000 0.202 284 L C 0.586 177.392 176.870 -0.106 0.000 1.074 284 L CA 1.473 56.172 54.840 -0.235 0.000 0.757 284 L CB -0.267 41.652 42.059 -0.233 0.000 0.918 284 L HN 0.048 nan 8.230 nan 0.000 0.444 285 L N 1.708 122.893 121.223 -0.064 0.000 2.437 285 L HA 0.234 4.574 4.340 -0.001 0.000 0.243 285 L C -0.420 176.453 176.870 0.005 0.000 1.346 285 L CA -0.096 54.754 54.840 0.015 0.000 1.233 285 L CB -1.105 41.042 42.059 0.146 0.000 1.436 285 L HN 0.386 nan 8.230 nan 0.000 0.416 286 T N -5.405 109.114 114.554 -0.060 0.000 2.894 286 T HA 0.260 4.609 4.350 -0.001 0.000 0.309 286 T C 0.413 175.028 174.700 -0.142 0.000 1.208 286 T CA -0.891 61.157 62.100 -0.086 0.000 1.016 286 T CB 1.962 70.760 68.868 -0.118 0.000 1.192 286 T HN 0.017 nan 8.240 nan 0.000 0.491 287 D N 0.947 121.262 120.400 -0.142 0.000 2.116 287 D HA -0.149 4.490 4.640 -0.001 0.000 0.193 287 D C 2.104 178.150 176.300 -0.423 0.000 0.998 287 D CA 1.823 55.665 54.000 -0.264 0.000 0.836 287 D CB 0.085 40.829 40.800 -0.094 0.000 0.951 287 D HN 0.807 nan 8.370 nan 0.000 0.449 288 E N 0.447 120.504 120.200 -0.238 0.000 2.106 288 E HA -0.084 4.265 4.350 -0.001 0.000 0.192 288 E C 2.315 178.816 176.600 -0.165 0.000 0.984 288 E CA 1.156 57.448 56.400 -0.180 0.000 0.806 288 E CB -0.973 28.670 29.700 -0.095 0.000 0.750 288 E HN 0.328 nan 8.360 nan 0.000 0.458 289 G N 2.416 111.123 108.800 -0.155 0.000 2.453 289 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.215 289 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.215 289 G C 1.832 176.656 174.900 -0.127 0.000 1.201 289 G CA 0.978 46.008 45.100 -0.117 0.000 0.784 289 G HN 0.179 nan 8.290 nan 0.000 0.545 290 L N 0.400 121.517 121.223 -0.177 0.000 2.127 290 L HA -0.069 4.270 4.340 -0.001 0.000 0.211 290 L C 2.736 179.491 176.870 -0.192 0.000 1.089 290 L CA 1.556 56.310 54.840 -0.144 0.000 0.757 290 L CB -0.413 41.588 42.059 -0.096 0.000 0.899 290 L HN 0.397 nan 8.230 nan 0.000 0.434 291 E N 0.489 120.442 120.200 -0.410 0.000 2.204 291 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 291 E C 2.206 178.770 176.600 -0.060 0.000 0.989 291 E CA 0.948 57.191 56.400 -0.263 0.000 0.824 291 E CB 0.097 29.596 29.700 -0.335 0.000 0.756 291 E HN 0.452 nan 8.360 nan 0.000 0.477 292 A N 0.302 123.083 122.820 -0.064 0.000 1.929 292 A HA -0.086 4.233 4.320 -0.001 0.000 0.216 292 A C 2.308 179.892 177.584 0.000 0.000 1.176 292 A CA 1.222 53.250 52.037 -0.016 0.000 0.628 292 A CB -0.399 18.596 19.000 -0.008 0.000 0.816 292 A HN 0.205 nan 8.150 nan 0.000 0.444 293 V N 0.409 120.321 119.914 -0.003 0.000 2.323 293 V HA -0.239 3.881 4.120 -0.001 0.000 0.244 293 V C 2.310 178.416 176.094 0.019 0.000 1.041 293 V CA 2.190 64.489 62.300 -0.002 0.000 1.025 293 V CB -1.214 30.607 31.823 -0.002 0.000 0.656 293 V HN 0.714 nan 8.190 nan 0.000 0.451 294 N N 0.856 119.592 118.700 0.061 0.000 2.149 294 N HA -0.253 4.487 4.740 -0.001 0.000 0.188 294 N C 1.751 177.326 175.510 0.109 0.000 1.019 294 N CA 1.607 54.726 53.050 0.116 0.000 0.857 294 N CB -0.089 38.530 38.487 0.220 0.000 0.997 294 N HN 0.625 nan 8.380 nan 0.000 0.426 295 K N 0.068 120.518 120.400 0.083 0.000 2.097 295 K HA -0.077 4.243 4.320 -0.001 0.000 0.205 295 K C 1.522 178.154 176.600 0.052 0.000 1.050 295 K CA 1.480 57.812 56.287 0.075 0.000 0.938 295 K CB -0.606 31.928 32.500 0.057 0.000 0.718 295 K HN 0.164 nan 8.250 nan 0.000 0.442 296 D N 0.252 120.663 120.400 0.019 0.000 2.087 296 D HA -0.034 4.606 4.640 -0.001 0.000 0.201 296 D C -0.243 176.053 176.300 -0.008 0.000 0.980 296 D CA 1.190 55.176 54.000 -0.023 0.000 0.849 296 D CB 0.314 41.066 40.800 -0.079 0.000 1.001 296 D HN 0.018 nan 8.370 nan 0.000 0.452 297 K N 0.430 120.828 120.400 -0.004 0.000 2.541 297 K HA 0.388 4.707 4.320 -0.001 0.000 0.250 297 K C -2.663 173.965 176.600 0.046 0.000 0.950 297 K CA -2.153 54.150 56.287 0.027 0.000 0.805 297 K CB 1.865 34.372 32.500 0.012 0.000 1.166 297 K HN 0.015 nan 8.250 nan 0.000 0.430 298 P HA 0.134 nan 4.420 nan 0.000 0.267 298 P C 0.610 177.885 177.300 -0.041 0.000 1.205 298 P CA -0.096 63.023 63.100 0.032 0.000 0.765 298 P CB 0.621 32.368 31.700 0.079 0.000 0.828 299 L N 1.935 123.176 121.223 0.030 0.000 2.209 299 L HA 0.188 4.528 4.340 -0.001 0.000 0.207 299 L C 1.524 178.405 176.870 0.017 0.000 1.094 299 L CA 1.264 56.134 54.840 0.050 0.000 0.790 299 L CB -0.758 41.360 42.059 0.099 0.000 0.932 299 L HN 0.742 nan 8.230 nan 0.000 0.447 300 G N -0.387 108.407 108.800 -0.009 0.000 2.418 300 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.206 300 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.206 300 G C -0.445 174.504 174.900 0.083 0.000 1.202 300 G CA -0.387 44.720 45.100 0.012 0.000 1.061 300 G HN 0.321 nan 8.290 nan 0.000 0.563 301 A N 0.824 123.695 122.820 0.085 0.000 2.671 301 A HA 0.677 4.997 4.320 -0.001 0.000 0.306 301 A C 1.171 178.816 177.584 0.101 0.000 1.473 301 A CA 0.683 52.770 52.037 0.085 0.000 1.155 301 A CB -0.818 18.225 19.000 0.072 0.000 1.123 301 A HN 2.327 nan 8.150 nan 0.000 0.545 302 V N 0.368 120.352 119.914 0.117 0.000 3.332 302 V HA 0.310 4.429 4.120 -0.001 0.000 0.305 302 V C 1.290 177.481 176.094 0.162 0.000 1.114 302 V CA 0.632 63.012 62.300 0.134 0.000 1.194 302 V CB 0.192 32.131 31.823 0.192 0.000 1.027 302 V HN 1.013 nan 8.190 nan 0.000 0.492 303 A N 2.901 125.761 122.820 0.067 0.000 1.975 303 A HA 0.247 4.566 4.320 -0.001 0.000 0.215 303 A C 1.229 178.754 177.584 -0.099 0.000 1.170 303 A CA 0.667 52.700 52.037 -0.007 0.000 0.656 303 A CB -0.434 18.441 19.000 -0.208 0.000 0.821 303 A HN 1.056 nan 8.150 nan 0.000 0.449 304 L N 1.383 122.558 121.223 -0.080 0.000 2.433 304 L HA 0.115 4.455 4.340 -0.001 0.000 0.275 304 L C 1.196 177.975 176.870 -0.152 0.000 1.128 304 L CA 0.095 54.843 54.840 -0.152 0.000 0.875 304 L CB 0.222 42.242 42.059 -0.065 0.000 1.171 304 L HN 0.276 nan 8.230 nan 0.000 0.463 305 K N 2.011 122.161 120.400 -0.417 0.000 2.015 305 K HA -0.239 4.080 4.320 -0.001 0.000 0.216 305 K C 1.994 178.550 176.600 -0.073 0.000 1.052 305 K CA 1.945 57.984 56.287 -0.412 0.000 0.937 305 K CB -0.530 31.684 32.500 -0.477 0.000 0.719 305 K HN 0.917 nan 8.250 nan 0.000 0.446 306 S N 0.914 116.582 115.700 -0.054 0.000 2.368 306 S HA -0.271 4.199 4.470 -0.001 0.000 0.226 306 S C 2.144 176.811 174.600 0.111 0.000 1.044 306 S CA 1.613 59.827 58.200 0.023 0.000 1.062 306 S CB -0.872 62.334 63.200 0.010 0.000 0.931 306 S HN 0.389 nan 8.310 nan 0.000 0.440 307 Y N 2.362 122.656 120.300 -0.010 0.000 2.337 307 Y HA 0.155 4.705 4.550 -0.001 0.000 0.293 307 Y C 2.435 178.367 175.900 0.053 0.000 1.123 307 Y CA 1.285 59.396 58.100 0.019 0.000 1.201 307 Y CB -0.553 37.916 38.460 0.015 0.000 1.011 307 Y HN 0.305 nan 8.280 nan 0.000 0.545 308 E N 0.679 120.898 120.200 0.032 0.000 2.204 308 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 308 E C 1.864 178.470 176.600 0.011 0.000 0.990 308 E CA 1.256 57.673 56.400 0.029 0.000 0.821 308 E CB -0.104 29.750 29.700 0.256 0.000 0.750 308 E HN 0.415 nan 8.360 nan 0.000 0.477 309 E N 0.563 120.781 120.200 0.030 0.000 2.051 309 E HA -0.161 4.189 4.350 -0.001 0.000 0.192 309 E C 1.803 178.390 176.600 -0.022 0.000 0.991 309 E CA 1.525 57.940 56.400 0.026 0.000 0.799 309 E CB -0.059 29.663 29.700 0.037 0.000 0.748 309 E HN 0.411 nan 8.360 nan 0.000 0.449 310 E N -0.650 119.510 120.200 -0.067 0.000 2.072 310 E HA -0.136 4.213 4.350 -0.001 0.000 0.190 310 E C 1.901 178.408 176.600 -0.155 0.000 0.982 310 E CA 0.481 56.824 56.400 -0.094 0.000 0.803 310 E CB -0.025 29.623 29.700 -0.087 0.000 0.755 310 E HN 0.104 nan 8.360 nan 0.000 0.453 311 L N 0.898 121.961 121.223 -0.267 0.000 2.046 311 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 311 L C 2.301 179.118 176.870 -0.088 0.000 1.077 311 L CA 1.700 56.406 54.840 -0.223 0.000 0.747 311 L CB -0.865 41.008 42.059 -0.310 0.000 0.896 311 L HN 0.052 nan 8.230 nan 0.000 0.432 312 A N -1.149 121.637 122.820 -0.056 0.000 2.042 312 A HA -0.286 4.034 4.320 -0.001 0.000 0.222 312 A C 2.272 179.839 177.584 -0.027 0.000 1.167 312 A CA 1.894 53.916 52.037 -0.024 0.000 0.649 312 A CB -0.453 18.544 19.000 -0.004 0.000 0.809 312 A HN 0.311 nan 8.150 nan 0.000 0.457 313 K N 0.603 120.981 120.400 -0.036 0.000 2.057 313 K HA -0.044 4.275 4.320 -0.001 0.000 0.206 313 K C 0.776 177.349 176.600 -0.045 0.000 1.050 313 K CA 0.764 57.029 56.287 -0.035 0.000 0.935 313 K CB -0.185 32.294 32.500 -0.033 0.000 0.715 313 K HN 0.508 nan 8.250 nan 0.000 0.439 314 D N 0.371 120.740 120.400 -0.051 0.000 2.434 314 D HA -0.017 4.622 4.640 -0.001 0.000 0.252 314 D C -1.859 174.394 176.300 -0.078 0.000 1.185 314 D CA -1.532 52.426 54.000 -0.070 0.000 0.886 314 D CB 1.229 41.992 40.800 -0.062 0.000 1.148 314 D HN -0.098 nan 8.370 nan 0.000 0.483 315 P HA -0.133 nan 4.420 nan 0.000 0.216 315 P C 1.267 178.492 177.300 -0.124 0.000 1.153 315 P CA 1.180 64.217 63.100 -0.104 0.000 0.858 315 P CB 0.237 31.867 31.700 -0.117 0.000 0.789 316 R N -0.693 119.673 120.500 -0.224 0.000 2.091 316 R HA -0.111 4.228 4.340 -0.001 0.000 0.238 316 R C 2.155 178.420 176.300 -0.059 0.000 1.136 316 R CA 1.272 57.170 56.100 -0.337 0.000 0.959 316 R CB -1.030 28.741 30.300 -0.881 0.000 0.856 316 R HN 0.205 nan 8.270 nan 0.000 0.437 317 I N 0.802 121.392 120.570 0.033 0.000 2.315 317 I HA -0.169 4.000 4.170 -0.001 0.000 0.248 317 I C 2.562 178.726 176.117 0.078 0.000 1.117 317 I CA 1.151 62.542 61.300 0.153 0.000 1.404 317 I CB -1.374 36.693 38.000 0.112 0.000 1.071 317 I HN 0.145 nan 8.210 nan 0.000 0.419 318 A N 1.140 123.971 122.820 0.019 0.000 1.902 318 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 318 A C 2.594 180.185 177.584 0.011 0.000 1.181 318 A CA 2.038 54.075 52.037 0.002 0.000 0.623 318 A CB -0.752 18.236 19.000 -0.021 0.000 0.818 318 A HN 0.407 nan 8.150 nan 0.000 0.443 319 A N -0.992 121.837 122.820 0.016 0.000 1.902 319 A HA -0.069 4.250 4.320 -0.001 0.000 0.217 319 A C 2.291 179.909 177.584 0.057 0.000 1.181 319 A CA 2.256 54.309 52.037 0.027 0.000 0.623 319 A CB -1.285 17.728 19.000 0.020 0.000 0.818 319 A HN 0.442 nan 8.150 nan 0.000 0.443 320 T N -0.023 114.592 114.554 0.103 0.000 2.684 320 T HA -0.190 4.160 4.350 -0.001 0.000 0.267 320 T C 1.943 176.684 174.700 0.069 0.000 1.036 320 T CA 1.845 64.014 62.100 0.116 0.000 1.148 320 T CB -0.305 68.672 68.868 0.182 0.000 0.863 320 T HN 0.434 nan 8.240 nan 0.000 0.436 321 M N 0.651 120.280 119.600 0.049 0.000 2.117 321 M HA -0.095 4.384 4.480 -0.001 0.000 0.262 321 M C 2.420 178.718 176.300 -0.004 0.000 1.065 321 M CA 1.555 56.863 55.300 0.013 0.000 1.114 321 M CB -0.280 32.316 32.600 -0.006 0.000 1.361 321 M HN 0.321 nan 8.290 nan 0.000 0.408 322 E N -0.071 120.129 120.200 0.001 0.000 2.047 322 E HA -0.163 4.187 4.350 -0.001 0.000 0.191 322 E C 1.750 178.350 176.600 0.000 0.000 0.987 322 E CA 0.940 57.335 56.400 -0.008 0.000 0.799 322 E CB -0.277 29.418 29.700 -0.008 0.000 0.752 322 E HN 0.532 nan 8.360 nan 0.000 0.449 323 N N 0.987 119.696 118.700 0.016 0.000 2.084 323 N HA -0.138 4.601 4.740 -0.001 0.000 0.190 323 N C 1.867 177.397 175.510 0.034 0.000 1.030 323 N CA 1.317 54.381 53.050 0.023 0.000 0.849 323 N CB -0.244 38.260 38.487 0.029 0.000 1.012 323 N HN 0.108 nan 8.380 nan 0.000 0.423 324 A N 1.069 123.913 122.820 0.041 0.000 1.933 324 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 324 A C 2.090 179.690 177.584 0.027 0.000 1.175 324 A CA 1.190 53.261 52.037 0.057 0.000 0.628 324 A CB -0.557 18.481 19.000 0.064 0.000 0.814 324 A HN 0.320 nan 8.150 nan 0.000 0.444 325 Q N -0.524 119.270 119.800 -0.010 0.000 2.435 325 Q HA -0.051 4.289 4.340 -0.001 0.000 0.207 325 Q C 1.408 177.395 176.000 -0.023 0.000 0.956 325 Q CA 1.001 56.779 55.803 -0.041 0.000 0.917 325 Q CB 0.010 28.709 28.738 -0.065 0.000 0.997 325 Q HN 0.672 nan 8.270 nan 0.000 0.497 326 K N -0.923 119.476 120.400 -0.003 0.000 2.334 326 K HA 0.105 4.424 4.320 -0.001 0.000 0.195 326 K C 1.009 177.619 176.600 0.016 0.000 1.045 326 K CA 0.443 56.730 56.287 -0.000 0.000 1.004 326 K CB 0.646 33.146 32.500 -0.000 0.000 0.837 326 K HN 0.121 nan 8.250 nan 0.000 0.510 327 G N 1.658 110.483 108.800 0.043 0.000 2.773 327 G HA2 0.220 4.180 3.960 -0.001 0.000 0.186 327 G HA3 0.220 4.180 3.960 -0.001 0.000 0.186 327 G C -0.873 174.096 174.900 0.116 0.000 1.411 327 G CA -0.363 44.786 45.100 0.083 0.000 1.054 327 G HN 0.213 nan 8.290 nan 0.000 0.579 328 E N -1.380 118.950 120.200 0.218 0.000 2.352 328 E HA 0.415 4.765 4.350 -0.001 0.000 0.280 328 E C -1.255 175.581 176.600 0.394 0.000 0.930 328 E CA -0.867 55.690 56.400 0.262 0.000 0.765 328 E CB 1.816 31.679 29.700 0.272 0.000 1.219 328 E HN 0.313 nan 8.360 nan 0.000 0.434 329 I N 3.346 124.094 120.570 0.297 0.000 2.587 329 I HA 0.026 4.195 4.170 -0.001 0.000 0.284 329 I C 0.865 177.182 176.117 0.333 0.000 1.134 329 I CA 0.026 61.520 61.300 0.323 0.000 1.410 329 I CB 0.205 38.357 38.000 0.254 0.000 1.392 329 I HN 0.463 nan 8.210 nan 0.000 0.545 330 M N 8.103 127.831 119.600 0.213 0.000 2.246 330 M HA 0.061 4.541 4.480 -0.001 0.000 0.327 330 M C -2.113 174.128 176.300 -0.097 0.000 1.090 330 M CA -1.006 54.127 55.300 -0.279 0.000 1.087 330 M CB -0.439 31.836 32.600 -0.542 0.000 1.587 330 M HN 0.255 nan 8.290 nan 0.000 0.444 331 P HA 0.121 nan 4.420 nan 0.000 0.274 331 P C -0.470 176.651 177.300 -0.297 0.000 1.246 331 P CA -0.251 62.654 63.100 -0.325 0.000 0.795 331 P CB 0.374 31.531 31.700 -0.905 0.000 1.006 332 N N 0.727 119.339 118.700 -0.147 0.000 2.184 332 N HA 0.032 4.772 4.740 -0.001 0.000 0.206 332 N C 0.575 176.028 175.510 -0.094 0.000 1.151 332 N CA -0.241 52.744 53.050 -0.109 0.000 0.878 332 N CB -0.874 37.664 38.487 0.085 0.000 1.014 332 N HN 0.448 nan 8.380 nan 0.000 0.512 333 I N -1.625 118.868 120.570 -0.128 0.000 3.058 333 I HA 0.070 4.239 4.170 -0.001 0.000 0.299 333 I C -1.238 174.792 176.117 -0.146 0.000 1.238 333 I CA -1.100 60.153 61.300 -0.079 0.000 1.423 333 I CB 0.059 37.922 38.000 -0.228 0.000 1.330 333 I HN -0.232 nan 8.210 nan 0.000 0.589 334 P HA -0.193 nan 4.420 nan 0.000 0.217 334 P C 1.085 178.336 177.300 -0.081 0.000 1.148 334 P CA 1.531 64.562 63.100 -0.115 0.000 0.828 334 P CB -0.013 31.650 31.700 -0.061 0.000 0.783 335 Q N -1.738 118.000 119.800 -0.102 0.000 2.488 335 Q HA 0.042 4.382 4.340 -0.001 0.000 0.211 335 Q C 2.051 178.111 176.000 0.100 0.000 0.967 335 Q CA 0.791 56.570 55.803 -0.040 0.000 0.926 335 Q CB -0.704 27.917 28.738 -0.195 0.000 0.992 335 Q HN 0.194 nan 8.270 nan 0.000 0.506 336 M N -0.218 119.406 119.600 0.039 0.000 2.213 336 M HA -0.121 4.359 4.480 -0.001 0.000 0.263 336 M C 1.949 178.393 176.300 0.240 0.000 1.062 336 M CA 1.575 56.938 55.300 0.103 0.000 1.105 336 M CB -0.907 31.668 32.600 -0.042 0.000 1.385 336 M HN 0.303 nan 8.290 nan 0.000 0.417 337 S N 0.597 116.423 115.700 0.210 0.000 2.382 337 S HA -0.070 4.399 4.470 -0.001 0.000 0.228 337 S C 2.117 176.886 174.600 0.281 0.000 1.027 337 S CA 1.192 59.539 58.200 0.244 0.000 0.991 337 S CB -0.740 62.527 63.200 0.113 0.000 0.823 337 S HN 0.464 nan 8.310 nan 0.000 0.469 338 A N 1.637 124.610 122.820 0.254 0.000 1.873 338 A HA 0.084 4.403 4.320 -0.001 0.000 0.215 338 A C 1.943 179.716 177.584 0.315 0.000 1.186 338 A CA 1.394 53.609 52.037 0.297 0.000 0.616 338 A CB -1.075 18.073 19.000 0.247 0.000 0.823 338 A HN 0.548 nan 8.150 nan 0.000 0.442 339 F N -0.715 119.308 119.950 0.122 0.000 2.046 339 F HA -0.220 4.306 4.527 -0.001 0.000 0.297 339 F C 2.110 177.892 175.800 -0.029 0.000 1.123 339 F CA 1.881 59.836 58.000 -0.076 0.000 1.199 339 F CB -0.685 38.131 39.000 -0.308 0.000 0.972 339 F HN 0.399 nan 8.300 nan 0.000 0.474 340 W N -0.938 120.302 121.300 -0.101 0.000 2.338 340 W HA -0.266 4.394 4.660 -0.001 0.000 0.304 340 W C 2.559 179.031 176.519 -0.079 0.000 1.212 340 W CA 1.223 58.474 57.345 -0.156 0.000 1.264 340 W CB -0.847 28.659 29.460 0.077 0.000 1.142 340 W HN 0.307 nan 8.180 nan 0.000 0.512 341 Y N 1.197 121.595 120.300 0.162 0.000 2.114 341 Y HA -0.241 4.308 4.550 -0.001 0.000 0.284 341 Y C 2.255 178.174 175.900 0.033 0.000 1.143 341 Y CA 2.073 60.226 58.100 0.089 0.000 1.135 341 Y CB -1.146 37.361 38.460 0.079 0.000 0.980 341 Y HN -0.108 nan 8.280 nan 0.000 0.499 342 A N -0.136 122.464 122.820 -0.367 0.000 1.940 342 A HA -0.134 4.186 4.320 -0.001 0.000 0.219 342 A C 2.276 179.680 177.584 -0.301 0.000 1.176 342 A CA 2.208 53.981 52.037 -0.440 0.000 0.631 342 A CB -1.283 17.588 19.000 -0.214 0.000 0.814 342 A HN 0.405 nan 8.150 nan 0.000 0.446 343 V N -0.286 119.464 119.914 -0.274 0.000 2.488 343 V HA -0.162 3.958 4.120 -0.001 0.000 0.246 343 V C 2.530 178.602 176.094 -0.037 0.000 1.046 343 V CA 1.930 64.127 62.300 -0.171 0.000 1.053 343 V CB -0.835 30.810 31.823 -0.296 0.000 0.679 343 V HN 0.706 nan 8.190 nan 0.000 0.458 344 R N 0.729 121.224 120.500 -0.007 0.000 2.082 344 R HA -0.188 4.152 4.340 -0.001 0.000 0.234 344 R C 2.340 178.633 176.300 -0.013 0.000 1.136 344 R CA 2.506 58.632 56.100 0.042 0.000 0.935 344 R CB -0.899 29.448 30.300 0.078 0.000 0.842 344 R HN 0.454 nan 8.270 nan 0.000 0.430 345 T N 0.483 114.979 114.554 -0.096 0.000 2.720 345 T HA -0.153 4.197 4.350 -0.001 0.000 0.268 345 T C 1.828 176.478 174.700 -0.083 0.000 1.037 345 T CA 1.511 63.541 62.100 -0.115 0.000 1.144 345 T CB -0.452 68.257 68.868 -0.264 0.000 0.864 345 T HN 0.520 nan 8.240 nan 0.000 0.444 346 A N 0.737 123.501 122.820 -0.094 0.000 1.930 346 A HA -0.020 4.300 4.320 -0.001 0.000 0.217 346 A C 2.565 180.137 177.584 -0.020 0.000 1.175 346 A CA 1.267 53.270 52.037 -0.057 0.000 0.627 346 A CB -0.804 18.159 19.000 -0.062 0.000 0.815 346 A HN 0.378 nan 8.150 nan 0.000 0.443 347 V N -0.025 119.890 119.914 0.002 0.000 2.379 347 V HA -0.186 3.934 4.120 -0.001 0.000 0.245 347 V C 2.366 178.466 176.094 0.011 0.000 1.044 347 V CA 1.727 64.041 62.300 0.023 0.000 1.036 347 V CB -0.600 31.262 31.823 0.066 0.000 0.664 347 V HN 0.551 nan 8.190 nan 0.000 0.453 348 I N 0.450 121.024 120.570 0.007 0.000 2.315 348 I HA -0.174 3.995 4.170 -0.001 0.000 0.248 348 I C 2.384 178.498 176.117 -0.004 0.000 1.117 348 I CA 1.157 62.459 61.300 0.003 0.000 1.404 348 I CB -0.443 37.562 38.000 0.009 0.000 1.071 348 I HN 0.341 nan 8.210 nan 0.000 0.419 349 N N 1.306 120.000 118.700 -0.010 0.000 2.084 349 N HA -0.134 4.605 4.740 -0.001 0.000 0.190 349 N C 1.933 177.437 175.510 -0.009 0.000 1.030 349 N CA 1.757 54.801 53.050 -0.011 0.000 0.849 349 N CB -0.430 38.047 38.487 -0.017 0.000 1.012 349 N HN 0.329 nan 8.380 nan 0.000 0.423 350 A N 0.622 123.436 122.820 -0.010 0.000 1.933 350 A HA 0.065 4.385 4.320 -0.001 0.000 0.218 350 A C 2.256 179.834 177.584 -0.010 0.000 1.175 350 A CA 1.905 53.936 52.037 -0.009 0.000 0.628 350 A CB -0.619 18.376 19.000 -0.009 0.000 0.814 350 A HN 0.337 nan 8.150 nan 0.000 0.444 351 A N -0.201 122.613 122.820 -0.010 0.000 1.975 351 A HA 0.070 4.389 4.320 -0.001 0.000 0.215 351 A C 2.423 179.999 177.584 -0.014 0.000 1.170 351 A CA 1.794 53.824 52.037 -0.013 0.000 0.656 351 A CB -0.602 18.389 19.000 -0.015 0.000 0.821 351 A HN 0.886 nan 8.150 nan 0.000 0.449 352 S N -2.286 113.408 115.700 -0.011 0.000 2.425 352 S HA 0.375 4.844 4.470 -0.001 0.000 0.225 352 S C 1.483 176.078 174.600 -0.009 0.000 1.024 352 S CA 1.464 59.658 58.200 -0.010 0.000 0.951 352 S CB 0.122 63.318 63.200 -0.007 0.000 0.796 352 S HN 1.658 nan 8.310 nan 0.000 0.498 353 G N 0.861 109.656 108.800 -0.008 0.000 2.624 353 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.190 353 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.190 353 G C 0.889 175.786 174.900 -0.006 0.000 1.008 353 G CA 0.169 45.265 45.100 -0.008 0.000 0.731 353 G HN 0.358 nan 8.290 nan 0.000 0.478 354 R N 0.607 121.104 120.500 -0.005 0.000 2.143 354 R HA -0.018 4.321 4.340 -0.001 0.000 0.239 354 R C 1.484 177.782 176.300 -0.004 0.000 1.126 354 R CA 2.324 58.422 56.100 -0.003 0.000 0.927 354 R CB -0.280 30.018 30.300 -0.003 0.000 0.860 354 R HN 0.631 nan 8.270 nan 0.000 0.433 355 Q N -1.312 118.485 119.800 -0.006 0.000 2.445 355 Q HA 0.367 4.706 4.340 -0.001 0.000 0.281 355 Q C -0.565 175.432 176.000 -0.006 0.000 1.101 355 Q CA -0.675 55.125 55.803 -0.005 0.000 0.833 355 Q CB 2.025 30.758 28.738 -0.008 0.000 1.416 355 Q HN 0.225 nan 8.270 nan 0.000 0.451 356 T N -2.823 111.729 114.554 -0.004 0.000 2.810 356 T HA 0.231 4.580 4.350 -0.001 0.000 0.277 356 T C 1.253 175.950 174.700 -0.005 0.000 0.973 356 T CA -0.693 61.404 62.100 -0.004 0.000 0.949 356 T CB 0.500 69.368 68.868 -0.001 0.000 1.075 356 T HN 0.297 nan 8.240 nan 0.000 0.537 357 V N 0.868 120.780 119.914 -0.004 0.000 2.261 357 V HA -0.160 3.959 4.120 -0.001 0.000 0.246 357 V C 2.540 178.631 176.094 -0.005 0.000 1.047 357 V CA 2.355 64.652 62.300 -0.005 0.000 1.015 357 V CB -1.143 30.678 31.823 -0.003 0.000 0.642 357 V HN 0.976 nan 8.190 nan 0.000 0.446 358 D N -0.433 119.966 120.400 -0.001 0.000 2.126 358 D HA -0.216 4.423 4.640 -0.001 0.000 0.190 358 D C 2.281 178.580 176.300 -0.002 0.000 1.001 358 D CA 1.881 55.882 54.000 0.000 0.000 0.841 358 D CB -0.062 40.741 40.800 0.004 0.000 0.949 358 D HN 0.564 nan 8.370 nan 0.000 0.446 359 E N -0.109 120.089 120.200 -0.003 0.000 2.047 359 E HA -0.139 4.210 4.350 -0.001 0.000 0.191 359 E C 2.167 178.762 176.600 -0.009 0.000 0.987 359 E CA 0.797 57.195 56.400 -0.004 0.000 0.799 359 E CB -0.124 29.575 29.700 -0.003 0.000 0.752 359 E HN 0.270 nan 8.360 nan 0.000 0.449 360 A N 1.625 124.437 122.820 -0.012 0.000 1.865 360 A HA -0.197 4.123 4.320 -0.001 0.000 0.217 360 A C 2.237 179.806 177.584 -0.026 0.000 1.191 360 A CA 1.284 53.308 52.037 -0.021 0.000 0.623 360 A CB -0.843 18.146 19.000 -0.019 0.000 0.826 360 A HN 0.141 nan 8.150 nan 0.000 0.444 361 L N -1.180 120.032 121.223 -0.018 0.000 2.131 361 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 361 L C 2.613 179.473 176.870 -0.016 0.000 1.092 361 L CA 1.823 56.652 54.840 -0.018 0.000 0.759 361 L CB -0.423 41.628 42.059 -0.013 0.000 0.903 361 L HN 0.380 nan 8.230 nan 0.000 0.435 362 K N 0.501 120.895 120.400 -0.010 0.000 2.062 362 K HA -0.147 4.172 4.320 -0.001 0.000 0.205 362 K C 1.544 178.142 176.600 -0.004 0.000 1.051 362 K CA 1.425 57.709 56.287 -0.004 0.000 0.941 362 K CB -0.086 32.415 32.500 0.001 0.000 0.719 362 K HN 0.118 nan 8.250 nan 0.000 0.440 363 D N 0.069 120.463 120.400 -0.011 0.000 2.084 363 D HA -0.122 4.518 4.640 -0.001 0.000 0.194 363 D C 1.746 178.031 176.300 -0.026 0.000 0.990 363 D CA 1.785 55.777 54.000 -0.014 0.000 0.826 363 D CB -0.471 40.316 40.800 -0.022 0.000 0.971 363 D HN 0.299 nan 8.370 nan 0.000 0.453 364 A N 0.568 123.359 122.820 -0.048 0.000 1.859 364 A HA -0.321 3.998 4.320 -0.001 0.000 0.217 364 A C 2.161 179.727 177.584 -0.029 0.000 1.198 364 A CA 2.493 54.488 52.037 -0.070 0.000 0.629 364 A CB -1.113 17.835 19.000 -0.086 0.000 0.830 364 A HN 0.249 nan 8.150 nan 0.000 0.446 365 Q N -0.689 119.101 119.800 -0.016 0.000 2.047 365 Q HA -0.214 4.125 4.340 -0.001 0.000 0.211 365 Q C 2.039 178.054 176.000 0.025 0.000 1.005 365 Q CA 3.224 59.027 55.803 -0.000 0.000 0.866 365 Q CB -0.954 27.781 28.738 -0.005 0.000 0.938 365 Q HN 0.586 nan 8.270 nan 0.000 0.414 366 T N 0.233 114.803 114.554 0.026 0.000 2.788 366 T HA -0.101 4.248 4.350 -0.001 0.000 0.268 366 T C 1.719 176.454 174.700 0.058 0.000 1.044 366 T CA 1.337 63.462 62.100 0.041 0.000 1.139 366 T CB -0.209 68.679 68.868 0.033 0.000 0.867 366 T HN 0.293 nan 8.240 nan 0.000 0.454 367 R N 0.157 120.692 120.500 0.057 0.000 2.073 367 R HA 0.012 4.351 4.340 -0.001 0.000 0.234 367 R C 2.384 178.758 176.300 0.125 0.000 1.134 367 R CA 1.242 57.398 56.100 0.092 0.000 0.952 367 R CB -0.444 29.907 30.300 0.085 0.000 0.850 367 R HN 0.396 nan 8.270 nan 0.000 0.433 368 I N -0.248 120.393 120.570 0.119 0.000 2.090 368 I HA -0.282 3.887 4.170 -0.001 0.000 0.236 368 I C 2.239 178.465 176.117 0.181 0.000 1.064 368 I CA 1.502 62.907 61.300 0.174 0.000 1.324 368 I CB -0.675 37.421 38.000 0.160 0.000 1.044 368 I HN 0.176 nan 8.210 nan 0.000 0.399 369 T N 1.058 115.701 114.554 0.147 0.000 2.486 369 T HA -0.218 4.131 4.350 -0.001 0.000 0.257 369 T C 1.089 175.857 174.700 0.113 0.000 1.175 369 T CA 1.236 63.418 62.100 0.136 0.000 1.207 369 T CB -0.352 68.576 68.868 0.099 0.000 0.864 369 T HN 0.182 nan 8.240 nan 0.000 0.405 370 K N 0.000 120.454 120.400 0.089 0.000 2.780 370 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 370 K CA 0.000 56.331 56.287 0.074 0.000 0.838 370 K CB 0.000 32.537 32.500 0.062 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543