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 3czo_1_A DATA FIRST_RESID 25 DATA SEQUENCE NVIIGNQKLT INDVARVARN GTLVSLTNNT DILQGIQASC DYINNAVESG DATA SEQUENCE EPIYGVTSGF GGXANVAISR EQASELQTNL VWFLKTGAGN KLPLADVRAA DATA SEQUENCE XLLRANSHXR GASGIRLELI KRXEIFLNAG VTPYVYEFGS IGXXXDLVPL DATA SEQUENCE SYITGSLIGL DPSFKVDFNG KEXDAPTALR QLNLSPLTLL PKEGLAXXNG DATA SEQUENCE TSVXTGIAAN CVYDTQILTA IAXGVHALDI QALNGTNQSF HPFIHNSKPH DATA SEQUENCE PGQLWAADQX ISLLANSQLV RDELDGKHDY RDHELIQDRY SLRCLPQYLG DATA SEQUENCE PIVDGISQIA KQIEIEINSV TDNPLIDVDN QASYHGGNFL GQYVGXGXDH DATA SEQUENCE LRYYIGLLAK HLDVQIALLA SPEFSNGLPP SLLGNRERKV NXGLKGLQIC DATA SEQUENCE GNSIXPLLTF YGNSIADRFP THAEQFNQNI NSQGYTSATL ARRSVDIFQN DATA SEQUENCE YVAIALXFGV QAVDLRTYKK TGHYDARASL SPATERLYSA VRHVVGQKPT DATA SEQUENCE SDRPYIWNDN EQGLDEHIAR ISADIAAGGV IVQAVQDIL 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 25 N HA 0.000 nan 4.740 nan 0.000 0.220 25 N C 0.000 175.508 175.510 -0.004 0.000 1.280 25 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 25 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 26 V N 3.909 123.819 119.914 -0.007 0.000 2.385 26 V HA 0.460 4.578 4.120 -0.003 0.000 0.269 26 V C 0.227 176.317 176.094 -0.007 0.000 1.043 26 V CA -0.261 62.034 62.300 -0.009 0.000 0.906 26 V CB 0.883 32.698 31.823 -0.014 0.000 0.995 26 V HN 0.111 nan 8.190 nan 0.000 0.467 27 I N 6.529 127.095 120.570 -0.006 0.000 2.353 27 I HA 0.428 4.596 4.170 -0.003 0.000 0.293 27 I C -0.238 175.875 176.117 -0.006 0.000 0.992 27 I CA -0.335 60.963 61.300 -0.004 0.000 1.268 27 I CB 1.502 39.501 38.000 -0.002 0.000 1.387 27 I HN 0.411 nan 8.210 nan 0.000 0.478 28 I N 5.259 125.826 120.570 -0.006 0.000 2.336 28 I HA 0.475 4.643 4.170 -0.003 0.000 0.292 28 I C 0.935 177.051 176.117 -0.002 0.000 0.991 28 I CA 0.132 61.428 61.300 -0.007 0.000 1.227 28 I CB 1.483 39.477 38.000 -0.010 0.000 1.366 28 I HN 0.938 nan 8.210 nan 0.000 0.466 29 G N 4.344 113.142 108.800 -0.002 0.000 2.699 29 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.198 29 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.198 29 G C 0.777 175.677 174.900 0.001 0.000 1.033 29 G CA -0.252 44.849 45.100 0.002 0.000 0.728 29 G HN 0.490 nan 8.290 nan 0.000 0.484 30 N N 1.236 119.935 118.700 -0.001 0.000 2.158 30 N HA 0.114 4.852 4.740 -0.003 0.000 0.190 30 N C 1.372 176.880 175.510 -0.003 0.000 1.060 30 N CA 1.563 54.612 53.050 -0.001 0.000 0.872 30 N CB -0.379 38.108 38.487 -0.001 0.000 1.055 30 N HN 0.811 nan 8.380 nan 0.000 0.452 31 Q N 0.649 120.446 119.800 -0.004 0.000 2.215 31 Q HA 0.390 4.728 4.340 -0.003 0.000 0.256 31 Q C -0.753 175.242 176.000 -0.008 0.000 0.972 31 Q CA -0.729 55.071 55.803 -0.005 0.000 0.889 31 Q CB 1.505 30.241 28.738 -0.004 0.000 1.281 31 Q HN -0.032 nan 8.270 nan 0.000 0.456 32 K N 1.316 121.710 120.400 -0.010 0.000 2.382 32 K HA 0.165 4.483 4.320 -0.003 0.000 0.275 32 K C -0.239 176.354 176.600 -0.012 0.000 1.009 32 K CA -0.090 56.189 56.287 -0.013 0.000 0.970 32 K CB 0.401 32.891 32.500 -0.016 0.000 0.934 32 K HN 0.435 nan 8.250 nan 0.000 0.479 33 L N 2.367 123.581 121.223 -0.014 0.000 2.397 33 L HA 0.123 4.462 4.340 -0.003 0.000 0.271 33 L C 0.979 177.843 176.870 -0.009 0.000 1.148 33 L CA -0.269 54.563 54.840 -0.013 0.000 0.825 33 L CB 0.727 42.774 42.059 -0.019 0.000 1.117 33 L HN 0.785 nan 8.230 nan 0.000 0.456 34 T N -1.560 112.993 114.554 -0.003 0.000 2.944 34 T HA 0.429 4.777 4.350 -0.003 0.000 0.284 34 T C 1.279 175.988 174.700 0.014 0.000 1.010 34 T CA -0.823 61.281 62.100 0.008 0.000 1.025 34 T CB 1.438 70.316 68.868 0.017 0.000 1.079 34 T HN 0.417 nan 8.240 nan 0.000 0.516 35 I N 1.059 121.649 120.570 0.034 0.000 2.264 35 I HA -0.173 3.995 4.170 -0.003 0.000 0.248 35 I C 2.699 178.853 176.117 0.062 0.000 1.111 35 I CA 1.659 62.992 61.300 0.056 0.000 1.382 35 I CB -0.512 37.546 38.000 0.097 0.000 1.060 35 I HN 0.750 nan 8.210 nan 0.000 0.418 36 N N 1.033 119.790 118.700 0.096 0.000 2.142 36 N HA -0.211 4.527 4.740 -0.003 0.000 0.186 36 N C 1.471 176.978 175.510 -0.006 0.000 1.023 36 N CA 1.664 54.775 53.050 0.102 0.000 0.852 36 N CB -0.060 38.509 38.487 0.136 0.000 0.998 36 N HN 0.162 nan 8.380 nan 0.000 0.424 37 D N -0.246 120.152 120.400 -0.004 0.000 2.092 37 D HA -0.134 4.504 4.640 -0.003 0.000 0.193 37 D C 2.049 178.317 176.300 -0.054 0.000 0.994 37 D CA 1.092 55.077 54.000 -0.024 0.000 0.828 37 D CB -0.592 40.199 40.800 -0.015 0.000 0.963 37 D HN 0.117 nan 8.370 nan 0.000 0.450 38 V N 1.281 121.161 119.914 -0.055 0.000 2.332 38 V HA -0.268 3.850 4.120 -0.003 0.000 0.248 38 V C 2.470 178.485 176.094 -0.130 0.000 1.055 38 V CA 1.942 64.198 62.300 -0.074 0.000 1.038 38 V CB -0.804 30.988 31.823 -0.052 0.000 0.651 38 V HN 0.213 nan 8.190 nan 0.000 0.450 39 A N -0.311 122.377 122.820 -0.220 0.000 1.897 39 A HA -0.180 4.138 4.320 -0.003 0.000 0.215 39 A C 2.353 179.756 177.584 -0.301 0.000 1.181 39 A CA 1.605 53.392 52.037 -0.415 0.000 0.620 39 A CB -0.466 17.918 19.000 -1.027 0.000 0.821 39 A HN 0.475 nan 8.150 nan 0.000 0.443 40 R N -0.584 119.796 120.500 -0.201 0.000 2.096 40 R HA -0.134 4.204 4.340 -0.003 0.000 0.240 40 R C 2.037 178.286 176.300 -0.086 0.000 1.139 40 R CA 1.788 57.822 56.100 -0.110 0.000 0.952 40 R CB -0.615 29.651 30.300 -0.058 0.000 0.854 40 R HN 0.387 nan 8.270 nan 0.000 0.436 41 V N 0.566 120.432 119.914 -0.079 0.000 2.307 41 V HA -0.225 3.893 4.120 -0.003 0.000 0.245 41 V C 2.367 178.421 176.094 -0.066 0.000 1.045 41 V CA 1.950 64.214 62.300 -0.059 0.000 1.024 41 V CB -0.771 31.023 31.823 -0.049 0.000 0.651 41 V HN 0.453 nan 8.190 nan 0.000 0.449 42 A N 0.212 122.980 122.820 -0.087 0.000 1.877 42 A HA -0.211 4.107 4.320 -0.003 0.000 0.216 42 A C 2.367 179.906 177.584 -0.075 0.000 1.186 42 A CA 2.135 54.124 52.037 -0.080 0.000 0.620 42 A CB -0.354 18.590 19.000 -0.093 0.000 0.822 42 A HN 0.547 nan 8.150 nan 0.000 0.443 43 R N -1.535 118.909 120.500 -0.094 0.000 2.146 43 R HA 0.144 4.482 4.340 -0.003 0.000 0.206 43 R C 1.042 177.312 176.300 -0.050 0.000 1.049 43 R CA 0.830 56.886 56.100 -0.073 0.000 1.029 43 R CB 0.022 30.265 30.300 -0.095 0.000 0.949 43 R HN 0.372 nan 8.270 nan 0.000 0.471 44 N N -0.552 118.115 118.700 -0.055 0.000 2.254 44 N HA 0.101 4.839 4.740 -0.003 0.000 0.190 44 N C 0.655 176.150 175.510 -0.026 0.000 1.107 44 N CA 0.908 53.938 53.050 -0.033 0.000 0.869 44 N CB 1.439 39.907 38.487 -0.032 0.000 0.983 44 N HN 0.345 nan 8.380 nan 0.000 0.487 45 G N 0.403 109.185 108.800 -0.031 0.000 2.162 45 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.260 45 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.260 45 G C 0.157 175.046 174.900 -0.019 0.000 0.976 45 G CA 0.557 45.643 45.100 -0.023 0.000 0.655 45 G HN 0.287 nan 8.290 nan 0.000 0.533 46 T N 1.943 116.483 114.554 -0.023 0.000 2.819 46 T HA 0.236 4.584 4.350 -0.003 0.000 0.282 46 T C 1.314 176.005 174.700 -0.016 0.000 1.013 46 T CA 0.313 62.401 62.100 -0.019 0.000 1.159 46 T CB 0.444 69.297 68.868 -0.023 0.000 1.007 46 T HN 0.410 nan 8.240 nan 0.000 0.514 47 L N 3.154 124.371 121.223 -0.009 0.000 2.482 47 L HA 0.376 4.714 4.340 -0.003 0.000 0.273 47 L C 0.537 177.402 176.870 -0.007 0.000 1.228 47 L CA -0.234 54.602 54.840 -0.006 0.000 0.827 47 L CB 0.217 42.275 42.059 -0.002 0.000 1.099 47 L HN 0.340 nan 8.230 nan 0.000 0.494 48 V N 0.832 120.743 119.914 -0.005 0.000 2.962 48 V HA 0.622 4.740 4.120 -0.003 0.000 0.313 48 V C -0.767 175.326 176.094 -0.002 0.000 1.099 48 V CA -0.175 62.122 62.300 -0.006 0.000 0.971 48 V CB 2.572 34.389 31.823 -0.010 0.000 1.028 48 V HN 0.852 nan 8.190 nan 0.000 0.430 49 S N 4.982 120.681 115.700 -0.002 0.000 2.546 49 S HA 0.612 5.080 4.470 -0.003 0.000 0.272 49 S C -1.025 173.575 174.600 -0.000 0.000 1.140 49 S CA -0.612 57.588 58.200 0.000 0.000 0.920 49 S CB 1.601 64.801 63.200 0.001 0.000 1.083 49 S HN 0.625 nan 8.310 nan 0.000 0.476 50 L N 2.009 123.233 121.223 0.001 0.000 2.397 50 L HA 0.334 4.672 4.340 -0.003 0.000 0.271 50 L C 1.249 178.120 176.870 0.003 0.000 1.148 50 L CA -0.307 54.535 54.840 0.003 0.000 0.825 50 L CB 0.505 42.567 42.059 0.005 0.000 1.117 50 L HN 0.610 nan 8.230 nan 0.000 0.456 51 T N 1.600 116.155 114.554 0.003 0.000 2.855 51 T HA -0.031 4.317 4.350 -0.003 0.000 0.314 51 T C 1.182 175.884 174.700 0.004 0.000 1.077 51 T CA -0.192 61.910 62.100 0.003 0.000 1.095 51 T CB 0.287 69.156 68.868 0.003 0.000 0.987 51 T HN 0.883 nan 8.240 nan 0.000 0.546 52 N N 2.807 121.509 118.700 0.003 0.000 2.220 52 N HA -0.059 4.679 4.740 -0.003 0.000 0.195 52 N C 0.357 175.869 175.510 0.004 0.000 1.123 52 N CA -0.302 52.750 53.050 0.003 0.000 0.874 52 N CB -0.252 38.237 38.487 0.003 0.000 0.995 52 N HN 0.501 nan 8.380 nan 0.000 0.498 53 N N 2.566 121.268 118.700 0.003 0.000 2.142 53 N HA -0.102 4.637 4.740 -0.003 0.000 0.282 53 N C 0.836 176.349 175.510 0.004 0.000 1.342 53 N CA 0.686 53.738 53.050 0.003 0.000 0.831 53 N CB 0.740 39.229 38.487 0.003 0.000 1.083 53 N HN 0.349 nan 8.380 nan 0.000 0.492 54 T N 0.543 115.099 114.554 0.004 0.000 2.995 54 T HA -0.085 4.263 4.350 -0.003 0.000 0.269 54 T C 0.982 175.684 174.700 0.005 0.000 1.091 54 T CA 1.163 63.265 62.100 0.004 0.000 1.128 54 T CB -0.041 68.829 68.868 0.004 0.000 0.891 54 T HN 0.423 nan 8.240 nan 0.000 0.492 55 D N 1.428 121.831 120.400 0.004 0.000 2.144 55 D HA 0.002 4.640 4.640 -0.003 0.000 0.200 55 D C 1.932 178.235 176.300 0.006 0.000 0.978 55 D CA 0.654 54.657 54.000 0.005 0.000 0.833 55 D CB -0.148 40.654 40.800 0.004 0.000 0.961 55 D HN 0.285 nan 8.370 nan 0.000 0.470 56 I N 0.523 121.097 120.570 0.006 0.000 2.202 56 I HA -0.159 4.009 4.170 -0.003 0.000 0.242 56 I C 2.252 178.374 176.117 0.008 0.000 1.091 56 I CA 1.052 62.356 61.300 0.008 0.000 1.368 56 I CB -0.929 37.076 38.000 0.008 0.000 1.058 56 I HN 0.130 nan 8.210 nan 0.000 0.410 57 L N -0.037 121.190 121.223 0.007 0.000 2.093 57 L HA -0.198 4.140 4.340 -0.003 0.000 0.208 57 L C 2.658 179.532 176.870 0.006 0.000 1.085 57 L CA 1.059 55.903 54.840 0.006 0.000 0.755 57 L CB -0.698 41.364 42.059 0.005 0.000 0.904 57 L HN 0.327 nan 8.230 nan 0.000 0.435 58 Q N 0.483 120.287 119.800 0.006 0.000 2.061 58 Q HA -0.199 4.139 4.340 -0.003 0.000 0.204 58 Q C 2.212 178.217 176.000 0.008 0.000 0.984 58 Q CA 1.951 57.758 55.803 0.007 0.000 0.846 58 Q CB -0.286 28.456 28.738 0.007 0.000 0.902 58 Q HN 0.530 nan 8.270 nan 0.000 0.421 59 G N 1.083 109.887 108.800 0.008 0.000 2.491 59 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.218 59 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.218 59 G C 1.383 176.288 174.900 0.008 0.000 1.180 59 G CA 1.202 46.306 45.100 0.007 0.000 0.774 59 G HN 0.400 nan 8.290 nan 0.000 0.562 60 I N 0.268 120.843 120.570 0.009 0.000 2.208 60 I HA -0.224 3.944 4.170 -0.003 0.000 0.245 60 I C 2.819 178.938 176.117 0.003 0.000 1.097 60 I CA 1.622 62.925 61.300 0.005 0.000 1.363 60 I CB -0.189 37.814 38.000 0.005 0.000 1.051 60 I HN 0.204 nan 8.210 nan 0.000 0.413 61 Q N 1.095 120.898 119.800 0.006 0.000 2.083 61 Q HA -0.084 4.254 4.340 -0.003 0.000 0.198 61 Q C 2.191 178.202 176.000 0.019 0.000 0.969 61 Q CA 1.936 57.744 55.803 0.008 0.000 0.838 61 Q CB -0.307 28.435 28.738 0.007 0.000 0.900 61 Q HN 0.466 nan 8.270 nan 0.000 0.436 62 A N 0.027 122.860 122.820 0.022 0.000 1.883 62 A HA -0.233 4.085 4.320 -0.003 0.000 0.217 62 A C 2.278 179.899 177.584 0.061 0.000 1.186 62 A CA 2.418 54.477 52.037 0.036 0.000 0.624 62 A CB -1.113 17.901 19.000 0.025 0.000 0.822 62 A HN 0.602 nan 8.150 nan 0.000 0.444 63 S N -1.346 114.378 115.700 0.040 0.000 2.387 63 S HA -0.191 4.277 4.470 -0.003 0.000 0.226 63 S C 2.012 176.669 174.600 0.094 0.000 1.026 63 S CA 1.101 59.334 58.200 0.055 0.000 0.972 63 S CB -1.402 61.802 63.200 0.007 0.000 0.814 63 S HN 0.611 nan 8.310 nan 0.000 0.477 64 C N 2.333 121.663 119.300 0.049 0.000 2.388 64 C HA -0.149 4.309 4.460 -0.003 0.000 0.277 64 C C 2.514 177.530 174.990 0.043 0.000 1.210 64 C CA 1.658 60.696 59.018 0.033 0.000 1.743 64 C CB -1.562 26.183 27.740 0.007 0.000 2.047 64 C HN 0.596 nan 8.230 nan 0.000 0.458 65 D N -1.190 119.237 120.400 0.045 0.000 2.127 65 D HA -0.208 4.430 4.640 -0.003 0.000 0.190 65 D C 1.697 178.024 176.300 0.045 0.000 1.000 65 D CA 2.004 56.026 54.000 0.037 0.000 0.839 65 D CB -0.876 39.949 40.800 0.042 0.000 0.955 65 D HN 0.737 nan 8.370 nan 0.000 0.446 66 Y N 0.947 121.236 120.300 -0.019 0.000 2.081 66 Y HA -0.242 4.306 4.550 -0.003 0.000 0.280 66 Y C 2.242 178.129 175.900 -0.021 0.000 1.163 66 Y CA 1.395 59.481 58.100 -0.022 0.000 1.135 66 Y CB -0.209 38.234 38.460 -0.028 0.000 0.970 66 Y HN -0.089 nan 8.280 nan 0.000 0.498 67 I N 1.039 121.701 120.570 0.155 0.000 2.226 67 I HA -0.314 3.854 4.170 -0.003 0.000 0.245 67 I C 2.289 178.373 176.117 -0.055 0.000 1.100 67 I CA 1.491 62.826 61.300 0.059 0.000 1.374 67 I CB -1.618 36.445 38.000 0.105 0.000 1.057 67 I HN 0.431 nan 8.210 nan 0.000 0.413 68 N N 1.660 120.335 118.700 -0.042 0.000 2.069 68 N HA -0.259 4.479 4.740 -0.003 0.000 0.191 68 N C 1.664 177.119 175.510 -0.091 0.000 1.031 68 N CA 2.014 55.032 53.050 -0.052 0.000 0.852 68 N CB -0.520 37.947 38.487 -0.032 0.000 1.018 68 N HN 0.356 nan 8.380 nan 0.000 0.423 69 N N 0.172 118.791 118.700 -0.136 0.000 2.166 69 N HA -0.049 4.689 4.740 -0.003 0.000 0.186 69 N C 1.490 176.876 175.510 -0.207 0.000 1.019 69 N CA 1.686 54.637 53.050 -0.165 0.000 0.856 69 N CB -0.481 37.893 38.487 -0.188 0.000 0.993 69 N HN 0.317 nan 8.380 nan 0.000 0.426 70 A N -0.206 122.431 122.820 -0.305 0.000 1.930 70 A HA -0.032 4.287 4.320 -0.003 0.000 0.217 70 A C 2.323 179.827 177.584 -0.133 0.000 1.175 70 A CA 1.577 53.452 52.037 -0.269 0.000 0.627 70 A CB -0.669 18.128 19.000 -0.338 0.000 0.815 70 A HN 0.190 nan 8.150 nan 0.000 0.443 71 V N -0.259 119.595 119.914 -0.101 0.000 2.488 71 V HA -0.196 3.922 4.120 -0.003 0.000 0.246 71 V C 2.261 178.321 176.094 -0.057 0.000 1.046 71 V CA 1.835 64.099 62.300 -0.061 0.000 1.053 71 V CB -0.845 30.953 31.823 -0.042 0.000 0.679 71 V HN 0.596 nan 8.190 nan 0.000 0.458 72 E N 0.720 120.882 120.200 -0.065 0.000 2.114 72 E HA -0.218 4.130 4.350 -0.003 0.000 0.199 72 E C 2.196 178.765 176.600 -0.052 0.000 1.008 72 E CA 1.849 58.217 56.400 -0.054 0.000 0.810 72 E CB -0.170 29.496 29.700 -0.057 0.000 0.739 72 E HN 0.550 nan 8.360 nan 0.000 0.456 73 S N -0.965 114.696 115.700 -0.065 0.000 2.603 73 S HA 0.088 4.556 4.470 -0.003 0.000 0.220 73 S C 1.249 175.824 174.600 -0.043 0.000 0.967 73 S CA 0.513 58.679 58.200 -0.055 0.000 0.920 73 S CB 0.614 63.773 63.200 -0.068 0.000 0.773 73 S HN 0.525 nan 8.310 nan 0.000 0.529 74 G N 1.902 110.678 108.800 -0.042 0.000 2.179 74 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.257 74 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.257 74 G C -0.235 174.650 174.900 -0.026 0.000 1.010 74 G CA 0.030 45.111 45.100 -0.031 0.000 0.736 74 G HN 0.535 nan 8.290 nan 0.000 0.513 75 E N 0.792 120.973 120.200 -0.031 0.000 2.384 75 E HA 0.310 4.658 4.350 -0.003 0.000 0.266 75 E C -2.122 174.482 176.600 0.006 0.000 1.012 75 E CA -1.510 54.880 56.400 -0.016 0.000 0.901 75 E CB 0.700 30.381 29.700 -0.031 0.000 0.967 75 E HN 0.144 nan 8.360 nan 0.000 0.435 76 P HA 0.066 nan 4.420 nan 0.000 0.269 76 P C -0.878 176.490 177.300 0.112 0.000 1.252 76 P CA 0.582 63.715 63.100 0.055 0.000 0.780 76 P CB 0.186 31.925 31.700 0.065 0.000 0.829 77 I N 3.174 123.812 120.570 0.113 0.000 2.545 77 I HA 0.286 4.454 4.170 -0.003 0.000 0.292 77 I C -0.099 176.093 176.117 0.125 0.000 1.040 77 I CA -1.435 59.993 61.300 0.214 0.000 1.068 77 I CB 1.730 39.828 38.000 0.163 0.000 1.251 77 I HN 0.233 nan 8.210 nan 0.000 0.424 78 Y N 4.530 124.821 120.300 -0.014 0.000 2.610 78 Y HA 0.275 4.823 4.550 -0.003 0.000 0.332 78 Y C 1.371 177.182 175.900 -0.149 0.000 1.201 78 Y CA 1.132 59.069 58.100 -0.272 0.000 1.465 78 Y CB 0.641 38.706 38.460 -0.658 0.000 1.283 78 Y HN 0.859 nan 8.280 nan 0.000 0.563 79 G N 3.388 111.457 108.800 -1.219 0.000 2.233 79 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.270 79 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.270 79 G C 0.254 174.889 174.900 -0.442 0.000 1.011 79 G CA 0.680 45.116 45.100 -1.108 0.000 0.762 79 G HN 0.761 nan 8.290 nan 0.000 0.511 80 V N -0.905 118.821 119.914 -0.314 0.000 3.279 80 V HA 0.201 4.320 4.120 -0.003 0.000 0.213 80 V C 1.931 177.943 176.094 -0.137 0.000 1.335 80 V CA 2.003 64.224 62.300 -0.132 0.000 1.317 80 V CB 0.640 32.446 31.823 -0.029 0.000 1.209 80 V HN 0.772 nan 8.190 nan 0.000 0.525 81 T N -1.158 113.319 114.554 -0.129 0.000 3.266 81 T HA 0.449 4.797 4.350 -0.003 0.000 0.278 81 T C 0.096 174.714 174.700 -0.136 0.000 1.010 81 T CA 0.366 62.404 62.100 -0.102 0.000 0.909 81 T CB 0.037 68.877 68.868 -0.047 0.000 1.122 81 T HN 0.494 nan 8.240 nan 0.000 0.536 82 S N -0.568 114.979 115.700 -0.254 0.000 2.579 82 S HA 0.796 5.264 4.470 -0.003 0.000 0.272 82 S C 0.272 174.571 174.600 -0.502 0.000 1.141 82 S CA -0.537 57.493 58.200 -0.283 0.000 0.843 82 S CB 1.264 64.333 63.200 -0.219 0.000 1.122 82 S HN 0.473 nan 8.310 nan 0.000 0.468 83 G N 0.179 108.751 108.800 -0.380 0.000 2.653 83 G HA2 0.537 4.495 3.960 -0.003 0.000 0.265 83 G HA3 0.537 4.495 3.960 -0.003 0.000 0.265 83 G C -0.968 173.571 174.900 -0.601 0.000 1.237 83 G CA -0.696 44.138 45.100 -0.443 0.000 0.946 83 G HN 0.540 nan 8.290 nan 0.000 0.522 84 F N -0.416 119.488 119.950 -0.076 0.000 2.425 84 F HA 0.564 5.089 4.527 -0.003 0.000 0.331 84 F C 1.194 177.074 175.800 0.133 0.000 1.085 84 F CA 0.663 58.667 58.000 0.007 0.000 1.028 84 F CB 1.688 40.740 39.000 0.087 0.000 1.177 84 F HN 1.024 nan 8.300 nan 0.000 0.487 85 G N 1.187 110.256 108.800 0.450 0.000 2.550 85 G HA2 -0.105 3.853 3.960 -0.003 0.000 0.277 85 G HA3 -0.105 3.853 3.960 -0.003 0.000 0.277 85 G C 0.433 175.435 174.900 0.170 0.000 1.190 85 G CA -0.424 44.824 45.100 0.246 0.000 0.971 85 G HN 1.183 nan 8.290 nan 0.000 0.559 89 N N 0.125 118.839 118.700 0.023 0.000 2.336 89 N HA 0.125 4.863 4.740 -0.003 0.000 0.189 89 N C -0.077 175.428 175.510 -0.009 0.000 1.113 89 N CA 0.430 53.488 53.050 0.013 0.000 0.858 89 N CB -0.076 38.423 38.487 0.019 0.000 0.970 89 N HN 0.152 nan 8.380 nan 0.000 0.471 90 V N 1.561 121.457 119.914 -0.030 0.000 2.372 90 V HA 0.506 4.624 4.120 -0.003 0.000 0.261 90 V C 0.672 176.727 176.094 -0.066 0.000 1.055 90 V CA -1.110 61.162 62.300 -0.046 0.000 0.930 90 V CB -0.124 31.664 31.823 -0.059 0.000 1.031 90 V HN 0.420 nan 8.190 nan 0.000 0.479 91 A N 7.331 130.122 122.820 -0.047 0.000 2.445 91 A HA 0.614 4.932 4.320 -0.003 0.000 0.242 91 A C -0.246 177.300 177.584 -0.064 0.000 1.075 91 A CA -0.113 51.892 52.037 -0.053 0.000 0.777 91 A CB 0.139 19.121 19.000 -0.030 0.000 1.013 91 A HN 0.626 nan 8.150 nan 0.000 0.493 92 I N 2.193 122.717 120.570 -0.077 0.000 2.466 92 I HA 0.227 4.395 4.170 -0.003 0.000 0.289 92 I C 0.785 176.871 176.117 -0.051 0.000 1.026 92 I CA -0.114 61.144 61.300 -0.070 0.000 1.078 92 I CB 1.362 39.302 38.000 -0.101 0.000 1.249 92 I HN 0.818 nan 8.210 nan 0.000 0.429 93 S N 6.087 121.765 115.700 -0.036 0.000 2.584 93 S HA 0.182 4.650 4.470 -0.003 0.000 0.270 93 S C 1.322 175.907 174.600 -0.026 0.000 1.346 93 S CA -0.305 57.879 58.200 -0.027 0.000 1.018 93 S CB 1.217 64.405 63.200 -0.020 0.000 0.899 93 S HN 0.768 nan 8.310 nan 0.000 0.542 94 R N 0.496 120.982 120.500 -0.024 0.000 2.139 94 R HA -0.152 4.186 4.340 -0.003 0.000 0.243 94 R C 1.854 178.144 176.300 -0.016 0.000 1.145 94 R CA 1.656 57.742 56.100 -0.023 0.000 0.976 94 R CB -0.273 30.013 30.300 -0.024 0.000 0.866 94 R HN 0.847 nan 8.270 nan 0.000 0.449 95 E N -0.098 120.094 120.200 -0.013 0.000 2.358 95 E HA -0.098 4.250 4.350 -0.003 0.000 0.195 95 E C 0.771 177.370 176.600 -0.002 0.000 1.010 95 E CA 0.616 57.012 56.400 -0.008 0.000 0.856 95 E CB 0.401 30.096 29.700 -0.007 0.000 0.795 95 E HN 0.360 nan 8.360 nan 0.000 0.504 96 Q N -1.060 118.738 119.800 -0.004 0.000 2.198 96 Q HA 0.243 4.582 4.340 -0.003 0.000 0.209 96 Q C 1.211 177.216 176.000 0.009 0.000 0.848 96 Q CA 0.195 56.001 55.803 0.005 0.000 0.974 96 Q CB 1.116 29.855 28.738 0.002 0.000 1.115 96 Q HN 0.199 nan 8.270 nan 0.000 0.494 97 A N -0.001 122.820 122.820 0.000 0.000 1.930 97 A HA -0.118 4.200 4.320 -0.003 0.000 0.217 97 A C 2.304 179.900 177.584 0.021 0.000 1.175 97 A CA 1.808 53.845 52.037 -0.000 0.000 0.627 97 A CB -0.142 18.851 19.000 -0.011 0.000 0.815 97 A HN 0.275 nan 8.150 nan 0.000 0.443 98 S N -1.177 114.536 115.700 0.022 0.000 2.348 98 S HA -0.110 4.358 4.470 -0.003 0.000 0.219 98 S C 2.089 176.721 174.600 0.053 0.000 1.033 98 S CA 1.098 59.316 58.200 0.030 0.000 0.974 98 S CB -0.337 62.876 63.200 0.021 0.000 0.868 98 S HN 0.545 nan 8.310 nan 0.000 0.459 99 E N 0.982 121.215 120.200 0.056 0.000 2.070 99 E HA -0.186 4.162 4.350 -0.003 0.000 0.197 99 E C 2.129 178.799 176.600 0.116 0.000 1.004 99 E CA 1.217 57.665 56.400 0.079 0.000 0.805 99 E CB -0.630 29.107 29.700 0.062 0.000 0.744 99 E HN 0.416 nan 8.360 nan 0.000 0.451 100 L N 1.602 122.892 121.223 0.113 0.000 2.058 100 L HA -0.314 4.024 4.340 -0.003 0.000 0.226 100 L C 2.305 179.327 176.870 0.253 0.000 1.089 100 L CA 2.106 57.055 54.840 0.182 0.000 0.799 100 L CB -0.496 41.633 42.059 0.116 0.000 0.900 100 L HN 0.156 nan 8.230 nan 0.000 0.442 101 Q N -1.584 118.318 119.800 0.170 0.000 2.123 101 Q HA -0.110 4.228 4.340 -0.003 0.000 0.199 101 Q C 2.170 178.209 176.000 0.065 0.000 0.966 101 Q CA 1.966 57.843 55.803 0.123 0.000 0.845 101 Q CB -0.589 28.192 28.738 0.070 0.000 0.907 101 Q HN 0.585 nan 8.270 nan 0.000 0.439 102 T N 1.503 116.112 114.554 0.092 0.000 2.821 102 T HA -0.109 4.239 4.350 -0.003 0.000 0.267 102 T C 1.698 176.524 174.700 0.211 0.000 1.046 102 T CA 1.417 63.581 62.100 0.106 0.000 1.139 102 T CB -0.232 68.714 68.868 0.130 0.000 0.871 102 T HN 0.284 nan 8.240 nan 0.000 0.454 103 N N 0.692 119.548 118.700 0.260 0.000 2.244 103 N HA -0.035 4.703 4.740 -0.003 0.000 0.183 103 N C 1.673 177.380 175.510 0.328 0.000 1.016 103 N CA 0.430 53.697 53.050 0.363 0.000 0.866 103 N CB -0.360 38.315 38.487 0.314 0.000 0.980 103 N HN 0.145 nan 8.380 nan 0.000 0.430 104 L N 0.202 121.512 121.223 0.146 0.000 2.013 104 L HA -0.155 4.183 4.340 -0.003 0.000 0.212 104 L C 1.903 178.465 176.870 -0.514 0.000 1.073 104 L CA 1.519 56.187 54.840 -0.287 0.000 0.753 104 L CB -0.769 41.049 42.059 -0.401 0.000 0.890 104 L HN 0.057 nan 8.230 nan 0.000 0.432 105 V N -1.545 118.200 119.914 -0.282 0.000 2.332 105 V HA -0.335 3.783 4.120 -0.003 0.000 0.248 105 V C 2.208 178.132 176.094 -0.283 0.000 1.055 105 V CA 2.292 64.393 62.300 -0.331 0.000 1.038 105 V CB -1.103 30.508 31.823 -0.353 0.000 0.651 105 V HN 0.573 nan 8.190 nan 0.000 0.450 106 W N 0.273 121.519 121.300 -0.090 0.000 2.378 106 W HA -0.128 4.530 4.660 -0.004 0.000 0.313 106 W C 2.487 178.986 176.519 -0.033 0.000 1.197 106 W CA 1.576 58.910 57.345 -0.019 0.000 1.304 106 W CB -0.575 28.917 29.460 0.052 0.000 1.148 106 W HN 0.426 nan 8.180 nan 0.000 0.494 107 F N -1.123 118.944 119.950 0.194 0.000 2.407 107 F HA 0.084 4.609 4.527 -0.003 0.000 0.299 107 F C 1.379 177.199 175.800 0.034 0.000 1.097 107 F CA 1.070 59.129 58.000 0.099 0.000 1.422 107 F CB -1.066 37.974 39.000 0.067 0.000 1.067 107 F HN -0.230 nan 8.300 nan 0.000 0.539 108 L N 0.907 121.801 121.223 -0.548 0.000 2.627 108 L HA 0.104 4.442 4.340 -0.003 0.000 0.233 108 L C 0.999 177.768 176.870 -0.168 0.000 1.144 108 L CA 0.307 54.915 54.840 -0.387 0.000 0.892 108 L CB -0.470 41.258 42.059 -0.553 0.000 1.039 108 L HN 0.073 nan 8.230 nan 0.000 0.442 109 K N 0.646 120.965 120.400 -0.135 0.000 2.502 109 K HA 0.060 4.378 4.320 -0.003 0.000 0.244 109 K C 0.478 177.091 176.600 0.021 0.000 1.249 109 K CA 0.036 56.218 56.287 -0.175 0.000 1.193 109 K CB 0.064 32.392 32.500 -0.288 0.000 1.674 109 K HN -0.134 nan 8.250 nan 0.000 0.302 110 T N 0.321 114.932 114.554 0.094 0.000 3.604 110 T HA 0.223 4.571 4.350 -0.003 0.000 0.305 110 T C 0.167 174.844 174.700 -0.040 0.000 0.978 110 T CA -0.411 61.708 62.100 0.032 0.000 0.999 110 T CB 0.158 69.051 68.868 0.043 0.000 1.204 110 T HN 0.468 nan 8.240 nan 0.000 0.476 111 G N 1.126 109.851 108.800 -0.126 0.000 2.569 111 G HA2 0.662 4.620 3.960 -0.003 0.000 0.249 111 G HA3 0.662 4.620 3.960 -0.003 0.000 0.249 111 G C -0.231 174.211 174.900 -0.763 0.000 1.216 111 G CA 0.141 44.984 45.100 -0.428 0.000 0.845 111 G HN 0.694 nan 8.290 nan 0.000 0.568 112 A N -0.836 121.785 122.820 -0.331 0.000 2.602 112 A HA 1.034 5.352 4.320 -0.003 0.000 0.290 112 A C 0.356 178.056 177.584 0.194 0.000 1.114 112 A CA 0.464 52.475 52.037 -0.044 0.000 0.683 112 A CB 1.062 20.158 19.000 0.159 0.000 1.281 112 A HN 2.712 nan 8.150 nan 0.000 0.416 113 G N 0.215 109.128 108.800 0.189 0.000 2.587 113 G HA2 -0.050 3.909 3.960 -0.003 0.000 0.212 113 G HA3 -0.050 3.909 3.960 -0.003 0.000 0.212 113 G C -0.516 174.352 174.900 -0.054 0.000 1.327 113 G CA -0.231 44.797 45.100 -0.119 0.000 0.898 113 G HN 1.189 nan 8.290 nan 0.000 0.551 114 N N 0.865 119.450 118.700 -0.192 0.000 2.399 114 N HA 0.311 5.049 4.740 -0.003 0.000 0.250 114 N C 0.365 175.769 175.510 -0.177 0.000 1.272 114 N CA -0.074 52.888 53.050 -0.148 0.000 0.928 114 N CB 0.338 38.747 38.487 -0.130 0.000 1.158 114 N HN 0.499 nan 8.380 nan 0.000 0.463 115 K N 1.120 121.411 120.400 -0.182 0.000 2.185 115 K HA 0.289 4.607 4.320 -0.003 0.000 0.271 115 K C 0.418 176.965 176.600 -0.087 0.000 1.013 115 K CA -0.394 55.794 56.287 -0.166 0.000 0.943 115 K CB 0.626 33.053 32.500 -0.122 0.000 0.998 115 K HN 0.396 nan 8.250 nan 0.000 0.468 116 L N 3.474 124.664 121.223 -0.055 0.000 2.506 116 L HA 0.044 4.382 4.340 -0.003 0.000 0.281 116 L C -1.742 175.115 176.870 -0.021 0.000 1.228 116 L CA -1.575 53.241 54.840 -0.040 0.000 0.850 116 L CB -0.328 41.725 42.059 -0.010 0.000 1.110 116 L HN 0.286 nan 8.230 nan 0.000 0.496 117 P HA 0.066 nan 4.420 nan 0.000 0.268 117 P C 0.837 178.124 177.300 -0.022 0.000 1.205 117 P CA -0.254 62.835 63.100 -0.017 0.000 0.771 117 P CB 0.578 32.265 31.700 -0.021 0.000 0.858 118 L N 1.775 122.983 121.223 -0.025 0.000 2.129 118 L HA -0.280 4.058 4.340 -0.003 0.000 0.212 118 L C 2.251 179.093 176.870 -0.046 0.000 1.087 118 L CA 2.014 56.824 54.840 -0.051 0.000 0.757 118 L CB -0.966 41.056 42.059 -0.062 0.000 0.896 118 L HN 0.445 nan 8.230 nan 0.000 0.434 119 A N -0.354 122.443 122.820 -0.038 0.000 1.969 119 A HA -0.187 4.132 4.320 -0.003 0.000 0.218 119 A C 1.886 179.446 177.584 -0.040 0.000 1.169 119 A CA 1.680 53.692 52.037 -0.042 0.000 0.635 119 A CB -0.335 18.640 19.000 -0.042 0.000 0.810 119 A HN 0.355 nan 8.150 nan 0.000 0.445 120 D N -0.230 120.151 120.400 -0.032 0.000 2.183 120 D HA -0.068 4.570 4.640 -0.003 0.000 0.203 120 D C 2.043 178.335 176.300 -0.013 0.000 0.969 120 D CA 1.283 55.268 54.000 -0.025 0.000 0.842 120 D CB -0.266 40.517 40.800 -0.029 0.000 0.957 120 D HN 0.260 nan 8.370 nan 0.000 0.484 121 V N 1.061 120.966 119.914 -0.016 0.000 2.379 121 V HA -0.177 3.941 4.120 -0.003 0.000 0.245 121 V C 2.474 178.556 176.094 -0.019 0.000 1.044 121 V CA 1.267 63.561 62.300 -0.010 0.000 1.036 121 V CB -0.387 31.424 31.823 -0.022 0.000 0.664 121 V HN 0.081 nan 8.190 nan 0.000 0.453 122 R N 0.356 120.837 120.500 -0.031 0.000 2.096 122 R HA -0.204 4.134 4.340 -0.003 0.000 0.240 122 R C 2.500 178.780 176.300 -0.033 0.000 1.139 122 R CA 1.697 57.778 56.100 -0.032 0.000 0.952 122 R CB -0.751 29.525 30.300 -0.041 0.000 0.854 122 R HN 0.536 nan 8.270 nan 0.000 0.436 123 A N 1.555 124.354 122.820 -0.036 0.000 1.892 123 A HA -0.106 4.212 4.320 -0.003 0.000 0.218 123 A C 1.505 179.073 177.584 -0.027 0.000 1.188 123 A CA 1.494 53.510 52.037 -0.035 0.000 0.631 123 A CB -0.827 18.152 19.000 -0.035 0.000 0.822 123 A HN 0.470 nan 8.150 nan 0.000 0.447 127 L N 0.160 121.342 121.223 -0.069 0.000 2.072 127 L HA -0.033 4.305 4.340 -0.003 0.000 0.205 127 L C 2.580 179.371 176.870 -0.132 0.000 1.079 127 L CA 1.553 56.347 54.840 -0.076 0.000 0.752 127 L CB -0.389 41.639 42.059 -0.052 0.000 0.906 127 L HN 0.320 nan 8.230 nan 0.000 0.436 128 R N 0.757 121.152 120.500 -0.175 0.000 2.083 128 R HA -0.167 4.171 4.340 -0.003 0.000 0.237 128 R C 2.285 178.289 176.300 -0.492 0.000 1.137 128 R CA 1.776 57.661 56.100 -0.359 0.000 0.951 128 R CB -0.561 29.566 30.300 -0.288 0.000 0.851 128 R HN 0.329 nan 8.270 nan 0.000 0.434 129 A N 0.348 123.026 122.820 -0.236 0.000 1.883 129 A HA -0.242 4.076 4.320 -0.003 0.000 0.217 129 A C 2.060 179.591 177.584 -0.089 0.000 1.186 129 A CA 1.967 53.934 52.037 -0.116 0.000 0.624 129 A CB -0.981 17.988 19.000 -0.052 0.000 0.822 129 A HN 0.526 nan 8.150 nan 0.000 0.444 130 N N -0.179 118.467 118.700 -0.090 0.000 2.069 130 N HA -0.155 4.583 4.740 -0.003 0.000 0.191 130 N C 2.018 177.498 175.510 -0.051 0.000 1.031 130 N CA 1.827 54.844 53.050 -0.055 0.000 0.852 130 N CB -0.347 38.110 38.487 -0.050 0.000 1.018 130 N HN 0.387 nan 8.380 nan 0.000 0.423 131 S N -0.835 114.802 115.700 -0.105 0.000 2.359 131 S HA -0.148 4.320 4.470 -0.003 0.000 0.223 131 S C 0.614 175.236 174.600 0.036 0.000 1.039 131 S CA 0.960 59.121 58.200 -0.066 0.000 1.042 131 S CB -0.646 62.475 63.200 -0.132 0.000 0.915 131 S HN 0.531 nan 8.310 nan 0.000 0.439 135 G N 1.088 109.910 108.800 0.035 0.000 2.160 135 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.251 135 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.251 135 G C 0.551 175.458 174.900 0.013 0.000 1.008 135 G CA 0.738 45.850 45.100 0.020 0.000 0.724 135 G HN 0.536 nan 8.290 nan 0.000 0.514 136 A N -0.898 121.938 122.820 0.026 0.000 2.538 136 A HA 0.732 5.050 4.320 -0.003 0.000 0.269 136 A C 1.741 179.345 177.584 0.034 0.000 1.231 136 A CA 1.404 53.452 52.037 0.018 0.000 0.948 136 A CB 0.312 19.331 19.000 0.032 0.000 1.110 136 A HN 0.698 nan 8.150 nan 0.000 0.529 137 S N -1.071 114.651 115.700 0.037 0.000 2.512 137 S HA 0.370 4.838 4.470 -0.003 0.000 0.216 137 S C 1.293 175.890 174.600 -0.006 0.000 1.006 137 S CA 0.522 58.743 58.200 0.035 0.000 0.915 137 S CB 0.421 63.658 63.200 0.062 0.000 0.824 137 S HN 1.610 nan 8.310 nan 0.000 0.497 138 G N 2.098 110.891 108.800 -0.011 0.000 2.225 138 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.264 138 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.264 138 G C -0.139 174.733 174.900 -0.046 0.000 1.060 138 G CA 0.306 45.406 45.100 -0.001 0.000 0.833 138 G HN 0.545 nan 8.290 nan 0.000 0.498 139 I N -0.553 119.955 120.570 -0.104 0.000 2.493 139 I HA 0.582 4.750 4.170 -0.003 0.000 0.298 139 I C 0.789 176.839 176.117 -0.111 0.000 0.998 139 I CA -1.573 59.631 61.300 -0.160 0.000 1.137 139 I CB 0.875 38.654 38.000 -0.368 0.000 1.310 139 I HN 0.137 nan 8.210 nan 0.000 0.445 140 R N 4.797 125.242 120.500 -0.090 0.000 2.538 140 R HA -0.016 4.322 4.340 -0.003 0.000 0.282 140 R C 0.980 177.245 176.300 -0.059 0.000 1.009 140 R CA -0.204 55.860 56.100 -0.061 0.000 1.063 140 R CB 0.523 30.791 30.300 -0.053 0.000 0.945 140 R HN 0.600 nan 8.270 nan 0.000 0.414 141 L N 3.781 124.982 121.223 -0.036 0.000 2.051 141 L HA -0.265 4.073 4.340 -0.003 0.000 0.214 141 L C 1.994 178.849 176.870 -0.026 0.000 1.076 141 L CA 2.086 56.912 54.840 -0.023 0.000 0.758 141 L CB -0.487 41.565 42.059 -0.011 0.000 0.890 141 L HN 0.746 nan 8.230 nan 0.000 0.433 142 E N -1.103 119.079 120.200 -0.031 0.000 2.160 142 E HA -0.263 4.085 4.350 -0.003 0.000 0.195 142 E C 2.076 178.645 176.600 -0.052 0.000 0.991 142 E CA 1.231 57.611 56.400 -0.033 0.000 0.810 142 E CB -0.166 29.516 29.700 -0.030 0.000 0.742 142 E HN 0.456 nan 8.360 nan 0.000 0.466 143 L N 0.763 121.946 121.223 -0.066 0.000 2.217 143 L HA -0.016 4.322 4.340 -0.003 0.000 0.211 143 L C 1.907 178.738 176.870 -0.066 0.000 1.107 143 L CA 1.219 56.006 54.840 -0.089 0.000 0.783 143 L CB -0.174 41.820 42.059 -0.108 0.000 0.919 143 L HN 0.246 nan 8.230 nan 0.000 0.442 144 I N -1.155 119.399 120.570 -0.027 0.000 2.617 144 I HA -0.187 3.981 4.170 -0.003 0.000 0.256 144 I C 2.221 178.332 176.117 -0.010 0.000 1.167 144 I CA 0.605 61.920 61.300 0.024 0.000 1.469 144 I CB -0.272 37.763 38.000 0.058 0.000 1.098 144 I HN 0.121 nan 8.210 nan 0.000 0.436 145 K N 1.322 121.708 120.400 -0.023 0.000 2.228 145 K HA -0.057 4.262 4.320 -0.003 0.000 0.202 145 K C 1.289 177.870 176.600 -0.031 0.000 1.051 145 K CA 0.529 56.805 56.287 -0.018 0.000 0.960 145 K CB -0.061 32.431 32.500 -0.012 0.000 0.743 145 K HN -0.048 nan 8.250 nan 0.000 0.458 149 I N 1.314 121.922 120.570 0.063 0.000 2.142 149 I HA -0.192 3.976 4.170 -0.003 0.000 0.240 149 I C 2.256 178.461 176.117 0.147 0.000 1.078 149 I CA 1.489 62.850 61.300 0.101 0.000 1.343 149 I CB -0.316 37.758 38.000 0.123 0.000 1.046 149 I HN 0.116 nan 8.210 nan 0.000 0.405 150 F N 0.538 120.422 119.950 -0.111 0.000 2.120 150 F HA -0.282 4.244 4.527 -0.001 0.000 0.300 150 F C 2.422 178.139 175.800 -0.137 0.000 1.095 150 F CA 0.987 58.891 58.000 -0.160 0.000 1.249 150 F CB -0.207 38.700 39.000 -0.155 0.000 0.995 150 F HN 0.027 nan 8.300 nan 0.000 0.480 151 L N -0.274 121.007 121.223 0.097 0.000 2.046 151 L HA -0.264 4.074 4.340 -0.003 0.000 0.208 151 L C 1.958 178.825 176.870 -0.006 0.000 1.077 151 L CA 1.198 56.051 54.840 0.022 0.000 0.747 151 L CB -0.580 41.486 42.059 0.011 0.000 0.896 151 L HN 0.159 nan 8.230 nan 0.000 0.432 152 N N -0.161 118.540 118.700 0.003 0.000 2.376 152 N HA -0.034 4.704 4.740 -0.003 0.000 0.177 152 N C 1.625 177.130 175.510 -0.009 0.000 1.024 152 N CA 1.192 54.241 53.050 -0.001 0.000 0.893 152 N CB -0.055 38.438 38.487 0.010 0.000 0.980 152 N HN 0.233 nan 8.380 nan 0.000 0.439 153 A N -0.132 122.664 122.820 -0.041 0.000 2.218 153 A HA 0.411 4.729 4.320 -0.003 0.000 0.209 153 A C 1.328 178.867 177.584 -0.075 0.000 1.168 153 A CA 0.722 52.729 52.037 -0.050 0.000 0.804 153 A CB -0.324 18.607 19.000 -0.116 0.000 0.834 153 A HN 0.266 nan 8.150 nan 0.000 0.482 154 G N -0.955 107.775 108.800 -0.118 0.000 2.182 154 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.248 154 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.248 154 G C -0.053 174.696 174.900 -0.252 0.000 1.042 154 G CA 0.111 45.148 45.100 -0.105 0.000 0.775 154 G HN 0.817 nan 8.290 nan 0.000 0.501 155 V N 0.994 120.616 119.914 -0.486 0.000 2.383 155 V HA 0.648 4.766 4.120 -0.003 0.000 0.275 155 V C 0.477 176.357 176.094 -0.357 0.000 1.036 155 V CA 0.183 62.062 62.300 -0.703 0.000 0.889 155 V CB 1.627 32.604 31.823 -1.409 0.000 0.985 155 V HN 0.368 nan 8.190 nan 0.000 0.459 156 T N 7.194 121.578 114.554 -0.283 0.000 2.864 156 T HA 0.377 4.725 4.350 -0.003 0.000 0.310 156 T C -2.680 171.865 174.700 -0.257 0.000 1.040 156 T CA -1.379 60.605 62.100 -0.194 0.000 0.977 156 T CB 1.556 70.306 68.868 -0.196 0.000 0.976 156 T HN 0.366 nan 8.240 nan 0.000 0.459 157 P HA 0.053 nan 4.420 nan 0.000 0.266 157 P C -0.689 176.512 177.300 -0.166 0.000 1.193 157 P CA -0.232 62.836 63.100 -0.054 0.000 0.770 157 P CB 0.234 31.978 31.700 0.073 0.000 0.836 158 Y N 0.985 121.316 120.300 0.052 0.000 2.402 158 Y HA 0.285 4.832 4.550 -0.005 0.000 0.333 158 Y C 0.668 176.513 175.900 -0.092 0.000 1.076 158 Y CA 0.225 58.290 58.100 -0.058 0.000 1.299 158 Y CB 0.403 38.788 38.460 -0.125 0.000 1.197 158 Y HN 0.030 nan 8.280 nan 0.000 0.517 159 V N 4.872 124.789 119.914 0.004 0.000 2.656 159 V HA 0.358 4.476 4.120 -0.003 0.000 0.307 159 V C -0.779 175.242 176.094 -0.123 0.000 1.051 159 V CA -1.503 60.760 62.300 -0.062 0.000 0.893 159 V CB 1.363 33.221 31.823 0.060 0.000 0.999 159 V HN 0.556 nan 8.190 nan 0.000 0.426 160 Y N 1.691 121.856 120.300 -0.225 0.000 2.354 160 Y HA 0.236 4.784 4.550 -0.002 0.000 0.322 160 Y C 1.637 177.522 175.900 -0.025 0.000 1.253 160 Y CA -0.387 57.615 58.100 -0.163 0.000 1.272 160 Y CB 1.081 39.414 38.460 -0.212 0.000 1.255 160 Y HN 0.820 nan 8.280 nan 0.000 0.500 161 E N 0.617 120.825 120.200 0.014 0.000 2.358 161 E HA -0.007 4.341 4.350 -0.003 0.000 0.195 161 E C -0.702 176.001 176.600 0.172 0.000 1.010 161 E CA 0.706 57.063 56.400 -0.070 0.000 0.856 161 E CB 0.045 29.500 29.700 -0.409 0.000 0.795 161 E HN 0.438 nan 8.360 nan 0.000 0.504 162 F N -0.695 119.422 119.950 0.278 0.000 2.508 162 F HA 0.578 5.103 4.527 -0.002 0.000 0.325 162 F C 1.042 176.892 175.800 0.084 0.000 1.090 162 F CA -0.534 57.580 58.000 0.190 0.000 0.945 162 F CB 2.555 41.616 39.000 0.101 0.000 1.156 162 F HN 0.040 nan 8.300 nan 0.000 0.463 163 G N 0.887 109.828 108.800 0.235 0.000 3.246 163 G HA2 -0.135 3.823 3.960 -0.003 0.000 0.218 163 G HA3 -0.135 3.823 3.960 -0.003 0.000 0.218 163 G C -0.426 174.440 174.900 -0.056 0.000 0.978 163 G CA -0.104 45.026 45.100 0.051 0.000 0.825 163 G HN 0.686 nan 8.290 nan 0.000 0.546 164 S N 0.647 116.258 115.700 -0.148 0.000 2.454 164 S HA 0.625 5.093 4.470 -0.003 0.000 0.306 164 S C 1.113 175.720 174.600 0.011 0.000 1.100 164 S CA -0.346 57.736 58.200 -0.196 0.000 1.087 164 S CB 0.814 63.661 63.200 -0.589 0.000 1.019 164 S HN 0.924 nan 8.310 nan 0.000 0.480 165 I N 2.333 122.912 120.570 0.014 0.000 3.891 165 I HA 0.513 4.682 4.170 -0.003 0.000 0.331 165 I C 0.914 177.067 176.117 0.061 0.000 1.406 165 I CA -0.300 61.032 61.300 0.053 0.000 1.139 165 I CB -1.008 37.008 38.000 0.026 0.000 1.056 165 I HN 0.827 nan 8.210 nan 0.000 0.399 171 L N -0.186 120.969 121.223 -0.114 0.000 1.997 171 L HA -0.232 4.106 4.340 -0.003 0.000 0.216 171 L C 2.383 179.171 176.870 -0.138 0.000 1.074 171 L CA 1.592 56.349 54.840 -0.139 0.000 0.763 171 L CB -0.449 41.512 42.059 -0.163 0.000 0.890 171 L HN 0.088 nan 8.230 nan 0.000 0.434 172 V N -0.641 119.200 119.914 -0.121 0.000 2.323 172 V HA -0.120 3.998 4.120 -0.003 0.000 0.244 172 V C -0.264 175.883 176.094 0.088 0.000 1.041 172 V CA 1.800 64.076 62.300 -0.040 0.000 1.025 172 V CB -1.427 30.382 31.823 -0.024 0.000 0.656 172 V HN 0.318 nan 8.190 nan 0.000 0.451 173 P HA -0.114 nan 4.420 nan 0.000 0.217 173 P C 1.815 179.184 177.300 0.115 0.000 1.150 173 P CA 1.349 64.472 63.100 0.038 0.000 0.832 173 P CB -0.029 31.583 31.700 -0.146 0.000 0.787 174 L N -0.704 120.531 121.223 0.019 0.000 2.376 174 L HA -0.072 4.266 4.340 -0.003 0.000 0.219 174 L C 2.287 179.136 176.870 -0.034 0.000 1.133 174 L CA 1.280 56.118 54.840 -0.003 0.000 0.816 174 L CB -0.776 41.262 42.059 -0.036 0.000 0.933 174 L HN 0.104 nan 8.230 nan 0.000 0.449 175 S N -1.547 114.132 115.700 -0.034 0.000 2.453 175 S HA -0.134 4.334 4.470 -0.003 0.000 0.231 175 S C 1.788 176.281 174.600 -0.178 0.000 1.005 175 S CA 0.482 58.587 58.200 -0.160 0.000 0.949 175 S CB -0.437 62.625 63.200 -0.230 0.000 0.774 175 S HN 0.409 nan 8.310 nan 0.000 0.510 176 Y N 1.546 121.858 120.300 0.021 0.000 2.243 176 Y HA 0.217 4.764 4.550 -0.004 0.000 0.293 176 Y C 2.297 178.153 175.900 -0.073 0.000 1.124 176 Y CA 0.732 58.912 58.100 0.134 0.000 1.159 176 Y CB -0.382 38.233 38.460 0.258 0.000 1.008 176 Y HN 0.196 nan 8.280 nan 0.000 0.527 177 I N -0.422 120.192 120.570 0.074 0.000 2.127 177 I HA -0.369 3.799 4.170 -0.003 0.000 0.241 177 I C 2.209 178.202 176.117 -0.207 0.000 1.075 177 I CA 1.913 63.183 61.300 -0.050 0.000 1.334 177 I CB -0.725 37.254 38.000 -0.035 0.000 1.040 177 I HN 0.223 nan 8.210 nan 0.000 0.405 178 T N 0.453 114.856 114.554 -0.253 0.000 2.643 178 T HA -0.152 4.197 4.350 -0.003 0.000 0.264 178 T C 1.968 176.373 174.700 -0.492 0.000 1.045 178 T CA 1.585 63.489 62.100 -0.326 0.000 1.155 178 T CB -1.071 67.632 68.868 -0.276 0.000 0.863 178 T HN 0.580 nan 8.240 nan 0.000 0.420 179 G N 1.042 109.356 108.800 -0.809 0.000 2.469 179 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.220 179 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.220 179 G C 1.876 176.158 174.900 -1.030 0.000 1.136 179 G CA 1.309 45.585 45.100 -1.373 0.000 0.759 179 G HN 0.509 nan 8.290 nan 0.000 0.562 180 S N 0.158 115.442 115.700 -0.693 0.000 2.387 180 S HA 0.059 4.527 4.470 -0.003 0.000 0.226 180 S C 2.261 176.794 174.600 -0.112 0.000 1.026 180 S CA 0.601 58.687 58.200 -0.190 0.000 0.972 180 S CB -0.167 63.058 63.200 0.041 0.000 0.814 180 S HN 0.311 nan 8.310 nan 0.000 0.477 181 L N 1.373 122.394 121.223 -0.336 0.000 2.141 181 L HA 0.037 4.376 4.340 -0.003 0.000 0.209 181 L C 2.059 178.744 176.870 -0.309 0.000 1.094 181 L CA 1.002 55.497 54.840 -0.575 0.000 0.763 181 L CB -0.382 41.307 42.059 -0.617 0.000 0.908 181 L HN 0.433 nan 8.230 nan 0.000 0.437 182 I N -3.591 116.830 120.570 -0.248 0.000 3.956 182 I HA 0.345 4.513 4.170 -0.003 0.000 0.333 182 I C 1.122 177.182 176.117 -0.095 0.000 1.302 182 I CA 0.351 61.554 61.300 -0.162 0.000 1.122 182 I CB -0.253 37.642 38.000 -0.176 0.000 1.013 182 I HN 0.177 nan 8.210 nan 0.000 0.405 183 G N 2.864 111.617 108.800 -0.079 0.000 2.338 183 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.296 183 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.296 183 G C 0.513 175.420 174.900 0.012 0.000 1.040 183 G CA 0.596 45.697 45.100 0.003 0.000 1.004 183 G HN 0.488 nan 8.290 nan 0.000 0.509 184 L N -0.368 120.816 121.223 -0.064 0.000 2.079 184 L HA 0.285 4.623 4.340 -0.003 0.000 0.210 184 L C 0.906 177.874 176.870 0.165 0.000 1.081 184 L CA 2.521 57.363 54.840 0.004 0.000 0.752 184 L CB -0.080 41.884 42.059 -0.159 0.000 0.896 184 L HN 0.580 nan 8.230 nan 0.000 0.433 185 D N -3.805 116.745 120.400 0.251 0.000 2.706 185 D HA 0.239 4.877 4.640 -0.003 0.000 0.225 185 D C -2.346 174.088 176.300 0.223 0.000 1.241 185 D CA -0.937 53.214 54.000 0.251 0.000 0.784 185 D CB 1.535 42.473 40.800 0.230 0.000 1.521 185 D HN -0.315 nan 8.370 nan 0.000 0.461 186 P HA -0.108 nan 4.420 nan 0.000 0.223 186 P C 0.988 178.349 177.300 0.101 0.000 1.144 186 P CA 0.930 64.108 63.100 0.129 0.000 0.783 186 P CB 0.052 31.814 31.700 0.103 0.000 0.771 187 S N -1.847 113.875 115.700 0.036 0.000 2.453 187 S HA -0.066 4.402 4.470 -0.003 0.000 0.231 187 S C 0.616 175.133 174.600 -0.138 0.000 1.005 187 S CA 0.171 58.326 58.200 -0.076 0.000 0.949 187 S CB -1.260 61.844 63.200 -0.160 0.000 0.774 187 S HN -0.010 nan 8.310 nan 0.000 0.510 188 F N 3.248 123.224 119.950 0.044 0.000 2.471 188 F HA 0.397 4.921 4.527 -0.004 0.000 0.365 188 F C 0.969 176.852 175.800 0.139 0.000 1.095 188 F CA -0.470 57.580 58.000 0.084 0.000 1.174 188 F CB 0.615 39.612 39.000 -0.005 0.000 1.105 188 F HN -0.119 nan 8.300 nan 0.000 0.535 189 K N 3.102 123.724 120.400 0.369 0.000 2.139 189 K HA 0.783 5.101 4.320 -0.003 0.000 0.243 189 K C -0.403 176.416 176.600 0.365 0.000 0.983 189 K CA -0.731 55.773 56.287 0.361 0.000 0.890 189 K CB 2.244 34.962 32.500 0.363 0.000 1.090 189 K HN 0.453 nan 8.250 nan 0.000 0.445 190 V N -2.530 117.518 119.914 0.223 0.000 3.159 190 V HA 0.436 4.554 4.120 -0.003 0.000 0.308 190 V C -1.259 174.724 176.094 -0.184 0.000 1.190 190 V CA -1.112 61.125 62.300 -0.105 0.000 1.037 190 V CB 2.166 33.928 31.823 -0.100 0.000 1.060 190 V HN 0.723 nan 8.190 nan 0.000 0.437 191 D N 1.252 121.396 120.400 -0.426 0.000 2.274 191 D HA 0.440 5.078 4.640 -0.003 0.000 0.239 191 D C -1.167 175.073 176.300 -0.099 0.000 1.104 191 D CA -0.175 53.708 54.000 -0.195 0.000 0.840 191 D CB 1.152 41.798 40.800 -0.258 0.000 1.100 191 D HN 0.635 nan 8.370 nan 0.000 0.477 192 F N 4.352 124.225 119.950 -0.129 0.000 2.375 192 F HA 0.255 4.783 4.527 0.001 0.000 0.361 192 F C 0.327 176.073 175.800 -0.091 0.000 1.117 192 F CA -1.197 56.722 58.000 -0.135 0.000 1.037 192 F CB 0.580 39.508 39.000 -0.121 0.000 1.192 192 F HN 0.356 nan 8.300 nan 0.000 0.452 193 N N 4.835 123.711 118.700 0.293 0.000 2.759 193 N HA -0.248 4.490 4.740 -0.003 0.000 0.277 193 N C 0.984 176.532 175.510 0.063 0.000 0.982 193 N CA 1.338 54.463 53.050 0.126 0.000 0.833 193 N CB -0.771 37.784 38.487 0.114 0.000 0.927 193 N HN 1.139 nan 8.380 nan 0.000 0.573 194 G N -1.016 107.815 108.800 0.052 0.000 2.241 194 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.244 194 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.244 194 G C 0.025 174.954 174.900 0.049 0.000 0.998 194 G CA 0.440 45.563 45.100 0.039 0.000 0.621 194 G HN 0.503 nan 8.290 nan 0.000 0.519 195 K N 1.229 121.664 120.400 0.057 0.000 2.183 195 K HA 0.523 4.841 4.320 -0.003 0.000 0.274 195 K C 0.402 177.068 176.600 0.110 0.000 1.009 195 K CA -0.467 55.856 56.287 0.060 0.000 0.888 195 K CB 1.869 34.377 32.500 0.013 0.000 1.078 195 K HN 0.406 nan 8.250 nan 0.000 0.459 199 A N 1.028 123.945 122.820 0.162 0.000 1.883 199 A HA -0.003 4.315 4.320 -0.003 0.000 0.217 199 A C -0.640 177.017 177.584 0.123 0.000 1.186 199 A CA 2.079 54.202 52.037 0.144 0.000 0.624 199 A CB -1.602 17.499 19.000 0.168 0.000 0.822 199 A HN 0.514 nan 8.150 nan 0.000 0.444 200 P HA -0.146 nan 4.420 nan 0.000 0.214 200 P C 1.518 178.874 177.300 0.093 0.000 1.163 200 P CA 2.109 65.269 63.100 0.101 0.000 0.889 200 P CB -0.354 31.405 31.700 0.099 0.000 0.790 201 T N -0.652 113.959 114.554 0.095 0.000 2.737 201 T HA -0.202 4.146 4.350 -0.003 0.000 0.269 201 T C 1.855 176.624 174.700 0.114 0.000 1.040 201 T CA 1.739 63.895 62.100 0.092 0.000 1.142 201 T CB -0.967 67.954 68.868 0.088 0.000 0.861 201 T HN 0.092 nan 8.240 nan 0.000 0.456 202 A N 1.070 123.960 122.820 0.116 0.000 1.898 202 A HA 0.075 4.393 4.320 -0.003 0.000 0.216 202 A C 2.285 179.911 177.584 0.070 0.000 1.181 202 A CA 1.038 53.143 52.037 0.112 0.000 0.620 202 A CB -0.699 18.241 19.000 -0.099 0.000 0.819 202 A HN 0.489 nan 8.150 nan 0.000 0.442 203 L N -1.136 120.133 121.223 0.077 0.000 2.141 203 L HA -0.134 4.204 4.340 -0.003 0.000 0.209 203 L C 2.808 179.729 176.870 0.086 0.000 1.094 203 L CA 1.024 55.921 54.840 0.096 0.000 0.763 203 L CB -0.473 41.653 42.059 0.111 0.000 0.908 203 L HN 0.344 nan 8.230 nan 0.000 0.437 204 R N -0.113 120.437 120.500 0.083 0.000 2.081 204 R HA -0.159 4.179 4.340 -0.003 0.000 0.235 204 R C 2.289 178.634 176.300 0.075 0.000 1.131 204 R CA 1.267 57.408 56.100 0.069 0.000 0.960 204 R CB -0.297 30.039 30.300 0.060 0.000 0.856 204 R HN 0.497 nan 8.270 nan 0.000 0.436 205 Q N 0.367 120.229 119.800 0.103 0.000 2.170 205 Q HA -0.098 4.240 4.340 -0.003 0.000 0.203 205 Q C 1.827 177.907 176.000 0.134 0.000 0.976 205 Q CA 1.003 56.874 55.803 0.114 0.000 0.858 205 Q CB 0.057 28.894 28.738 0.165 0.000 0.907 205 Q HN 0.378 nan 8.270 nan 0.000 0.433 206 L N 0.218 121.523 121.223 0.138 0.000 2.592 206 L HA 0.066 4.404 4.340 -0.003 0.000 0.227 206 L C -0.352 176.563 176.870 0.076 0.000 1.127 206 L CA -0.094 54.810 54.840 0.106 0.000 0.884 206 L CB -0.275 41.820 42.059 0.059 0.000 1.065 206 L HN 0.256 nan 8.230 nan 0.000 0.457 207 N N 0.258 118.999 118.700 0.068 0.000 2.740 207 N HA -0.190 4.548 4.740 -0.003 0.000 0.248 207 N C -0.776 174.765 175.510 0.050 0.000 1.062 207 N CA 0.289 53.370 53.050 0.052 0.000 0.704 207 N CB -1.142 37.370 38.487 0.042 0.000 0.968 207 N HN 0.248 nan 8.380 nan 0.000 0.547 208 L N 0.043 121.302 121.223 0.060 0.000 2.334 208 L HA 0.545 4.883 4.340 -0.003 0.000 0.276 208 L C 0.481 177.381 176.870 0.051 0.000 1.014 208 L CA -0.912 53.962 54.840 0.058 0.000 0.815 208 L CB 1.763 43.871 42.059 0.082 0.000 1.268 208 L HN 0.105 nan 8.230 nan 0.000 0.428 209 S N 1.253 116.975 115.700 0.036 0.000 2.586 209 S HA 0.544 5.012 4.470 -0.003 0.000 0.274 209 S C -2.513 172.101 174.600 0.024 0.000 1.281 209 S CA -1.476 56.742 58.200 0.030 0.000 1.035 209 S CB 0.762 63.975 63.200 0.021 0.000 0.962 209 S HN 0.320 nan 8.310 nan 0.000 0.512 210 P HA 0.212 nan 4.420 nan 0.000 0.267 210 P C -0.914 176.384 177.300 -0.004 0.000 1.201 210 P CA -0.061 63.047 63.100 0.013 0.000 0.775 210 P CB 0.296 32.011 31.700 0.026 0.000 0.854 211 L N 1.334 122.541 121.223 -0.027 0.000 2.330 211 L HA 0.491 4.829 4.340 -0.003 0.000 0.271 211 L C 0.258 177.109 176.870 -0.032 0.000 1.013 211 L CA -0.467 54.351 54.840 -0.036 0.000 0.816 211 L CB 1.912 43.935 42.059 -0.061 0.000 1.287 211 L HN 0.237 nan 8.230 nan 0.000 0.435 212 T N 2.708 117.248 114.554 -0.023 0.000 2.770 212 T HA 0.460 4.808 4.350 -0.003 0.000 0.283 212 T C -0.099 174.587 174.700 -0.024 0.000 0.988 212 T CA -0.515 61.577 62.100 -0.013 0.000 0.957 212 T CB 0.838 69.708 68.868 0.003 0.000 0.930 212 T HN 0.256 nan 8.240 nan 0.000 0.443 213 L N 4.061 125.267 121.223 -0.028 0.000 2.499 213 L HA 0.239 4.577 4.340 -0.003 0.000 0.273 213 L C 0.316 177.177 176.870 -0.014 0.000 1.195 213 L CA -0.183 54.638 54.840 -0.033 0.000 0.882 213 L CB 0.149 42.184 42.059 -0.039 0.000 1.133 213 L HN 0.413 nan 8.230 nan 0.000 0.483 214 L N 4.878 126.088 121.223 -0.020 0.000 2.439 214 L HA 0.412 4.750 4.340 -0.003 0.000 0.259 214 L C -2.030 174.838 176.870 -0.002 0.000 1.129 214 L CA -2.069 52.764 54.840 -0.011 0.000 0.803 214 L CB 0.579 42.627 42.059 -0.018 0.000 1.161 214 L HN 0.354 nan 8.230 nan 0.000 0.462 215 P HA -0.018 nan 4.420 nan 0.000 0.265 215 P C -0.042 177.268 177.300 0.017 0.000 1.187 215 P CA 0.270 63.378 63.100 0.013 0.000 0.766 215 P CB 0.640 32.342 31.700 0.003 0.000 0.820 216 K N 1.793 122.214 120.400 0.035 0.000 3.300 216 K HA -0.292 4.026 4.320 -0.003 0.000 0.378 216 K C 1.231 177.844 176.600 0.022 0.000 0.579 216 K CA 1.908 58.221 56.287 0.045 0.000 1.666 216 K CB -1.832 30.697 32.500 0.048 0.000 1.092 216 K HN 0.464 nan 8.250 nan 0.000 0.451 217 E N -0.201 119.992 120.200 -0.011 0.000 2.085 217 E HA -0.135 4.213 4.350 -0.003 0.000 0.194 217 E C 1.930 178.496 176.600 -0.056 0.000 0.994 217 E CA 1.241 57.608 56.400 -0.055 0.000 0.801 217 E CB -0.296 29.363 29.700 -0.069 0.000 0.743 217 E HN 0.612 nan 8.360 nan 0.000 0.453 218 G N 1.667 110.443 108.800 -0.039 0.000 2.459 218 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.217 218 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.217 218 G C 1.528 176.391 174.900 -0.062 0.000 1.183 218 G CA 0.614 45.672 45.100 -0.070 0.000 0.776 218 G HN 0.107 nan 8.290 nan 0.000 0.552 219 L N 1.491 122.713 121.223 -0.001 0.000 2.012 219 L HA 0.220 4.558 4.340 -0.003 0.000 0.210 219 L C 2.426 179.328 176.870 0.053 0.000 1.073 219 L CA 1.088 55.950 54.840 0.037 0.000 0.748 219 L CB -1.069 41.081 42.059 0.151 0.000 0.891 219 L HN 0.345 nan 8.230 nan 0.000 0.431 224 G N -0.915 107.954 108.800 0.115 0.000 2.606 224 G HA2 0.311 4.269 3.960 -0.003 0.000 0.300 224 G HA3 0.311 4.269 3.960 -0.003 0.000 0.300 224 G C 0.235 175.197 174.900 0.104 0.000 1.360 224 G CA -0.186 44.993 45.100 0.130 0.000 0.783 224 G HN 0.081 nan 8.290 nan 0.000 0.484 225 T N -2.334 112.273 114.554 0.088 0.000 3.134 225 T HA 0.245 4.593 4.350 -0.003 0.000 0.260 225 T C 1.804 176.542 174.700 0.064 0.000 1.027 225 T CA 1.020 63.170 62.100 0.083 0.000 0.913 225 T CB 0.390 69.307 68.868 0.082 0.000 1.046 225 T HN 0.258 nan 8.240 nan 0.000 0.553 226 S N 1.203 116.926 115.700 0.037 0.000 2.383 226 S HA -0.014 4.454 4.470 -0.003 0.000 0.229 226 S C 1.253 175.878 174.600 0.043 0.000 1.030 226 S CA 0.662 58.871 58.200 0.014 0.000 1.002 226 S CB -0.405 62.778 63.200 -0.029 0.000 0.829 226 S HN 0.549 nan 8.310 nan 0.000 0.467 230 G N 1.992 110.807 108.800 0.025 0.000 2.459 230 G HA2 -0.123 3.835 3.960 -0.003 0.000 0.217 230 G HA3 -0.123 3.835 3.960 -0.003 0.000 0.217 230 G C 1.402 176.302 174.900 0.000 0.000 1.183 230 G CA 1.309 46.413 45.100 0.008 0.000 0.776 230 G HN 0.538 nan 8.290 nan 0.000 0.552 231 I N 1.581 122.148 120.570 -0.004 0.000 2.208 231 I HA -0.209 3.959 4.170 -0.003 0.000 0.245 231 I C 3.265 179.377 176.117 -0.008 0.000 1.097 231 I CA 1.207 62.490 61.300 -0.027 0.000 1.363 231 I CB -0.209 37.742 38.000 -0.083 0.000 1.051 231 I HN 0.246 nan 8.210 nan 0.000 0.413 232 A N 0.530 123.353 122.820 0.005 0.000 1.930 232 A HA -0.084 4.234 4.320 -0.003 0.000 0.217 232 A C 2.556 180.163 177.584 0.039 0.000 1.175 232 A CA 1.575 53.626 52.037 0.023 0.000 0.627 232 A CB -0.827 18.191 19.000 0.030 0.000 0.815 232 A HN 0.417 nan 8.150 nan 0.000 0.443 233 A N 0.696 123.535 122.820 0.031 0.000 1.892 233 A HA -0.242 4.076 4.320 -0.003 0.000 0.218 233 A C 1.898 179.520 177.584 0.064 0.000 1.188 233 A CA 1.951 54.011 52.037 0.039 0.000 0.631 233 A CB -0.649 18.358 19.000 0.012 0.000 0.822 233 A HN 0.548 nan 8.150 nan 0.000 0.447 234 N N -0.437 118.286 118.700 0.039 0.000 2.331 234 N HA -0.098 4.640 4.740 -0.003 0.000 0.180 234 N C 1.671 177.253 175.510 0.121 0.000 1.019 234 N CA 1.338 54.422 53.050 0.057 0.000 0.881 234 N CB -0.816 37.673 38.487 0.004 0.000 0.972 234 N HN 0.542 nan 8.380 nan 0.000 0.435 235 C N 0.140 119.491 119.300 0.084 0.000 2.432 235 C HA -0.012 4.446 4.460 -0.003 0.000 0.277 235 C C 2.830 177.889 174.990 0.116 0.000 1.249 235 C CA 0.349 59.420 59.018 0.088 0.000 1.725 235 C CB -0.867 26.904 27.740 0.053 0.000 2.028 235 C HN 0.207 nan 8.230 nan 0.000 0.477 236 V N -0.289 119.692 119.914 0.112 0.000 2.343 236 V HA -0.254 3.864 4.120 -0.003 0.000 0.247 236 V C 2.057 178.224 176.094 0.123 0.000 1.051 236 V CA 2.255 64.619 62.300 0.107 0.000 1.036 236 V CB -1.036 30.841 31.823 0.091 0.000 0.654 236 V HN 0.608 nan 8.190 nan 0.000 0.451 237 Y N 1.676 121.994 120.300 0.031 0.000 2.081 237 Y HA -0.298 4.250 4.550 -0.003 0.000 0.280 237 Y C 2.389 178.315 175.900 0.043 0.000 1.163 237 Y CA 2.320 60.438 58.100 0.030 0.000 1.135 237 Y CB -0.278 38.194 38.460 0.021 0.000 0.970 237 Y HN 0.312 nan 8.280 nan 0.000 0.498 238 D N -1.182 119.340 120.400 0.202 0.000 2.183 238 D HA -0.115 4.523 4.640 -0.003 0.000 0.203 238 D C 2.135 178.479 176.300 0.074 0.000 0.969 238 D CA 1.733 55.806 54.000 0.122 0.000 0.842 238 D CB -0.435 40.466 40.800 0.169 0.000 0.957 238 D HN 0.384 nan 8.370 nan 0.000 0.484 239 T N 0.986 115.600 114.554 0.101 0.000 2.777 239 T HA -0.141 4.207 4.350 -0.003 0.000 0.266 239 T C 1.970 176.722 174.700 0.087 0.000 1.040 239 T CA 0.983 63.162 62.100 0.131 0.000 1.141 239 T CB -0.178 68.764 68.868 0.123 0.000 0.868 239 T HN 0.192 nan 8.240 nan 0.000 0.444 240 Q N 0.462 120.269 119.800 0.011 0.000 2.029 240 Q HA -0.121 4.217 4.340 -0.003 0.000 0.209 240 Q C 2.358 178.339 176.000 -0.031 0.000 0.999 240 Q CA 1.707 57.489 55.803 -0.034 0.000 0.857 240 Q CB -0.505 28.175 28.738 -0.097 0.000 0.926 240 Q HN 0.507 nan 8.270 nan 0.000 0.415 241 I N 0.370 120.876 120.570 -0.107 0.000 2.151 241 I HA -0.336 3.832 4.170 -0.003 0.000 0.243 241 I C 2.208 178.328 176.117 0.005 0.000 1.080 241 I CA 1.271 62.521 61.300 -0.084 0.000 1.339 241 I CB -0.329 37.580 38.000 -0.152 0.000 1.039 241 I HN 0.240 nan 8.210 nan 0.000 0.409 242 L N -0.149 121.106 121.223 0.052 0.000 2.141 242 L HA -0.160 4.178 4.340 -0.003 0.000 0.209 242 L C 2.584 179.551 176.870 0.162 0.000 1.094 242 L CA 1.248 56.135 54.840 0.079 0.000 0.763 242 L CB -0.693 41.457 42.059 0.152 0.000 0.908 242 L HN 0.251 nan 8.230 nan 0.000 0.437 243 T N -0.180 114.494 114.554 0.201 0.000 2.746 243 T HA -0.189 4.160 4.350 -0.003 0.000 0.267 243 T C 1.986 176.806 174.700 0.200 0.000 1.039 243 T CA 1.385 63.618 62.100 0.223 0.000 1.142 243 T CB -0.194 68.779 68.868 0.174 0.000 0.866 243 T HN 0.456 nan 8.240 nan 0.000 0.444 244 A N 0.893 123.804 122.820 0.152 0.000 1.929 244 A HA 0.070 4.388 4.320 -0.003 0.000 0.216 244 A C 2.273 179.903 177.584 0.077 0.000 1.176 244 A CA 0.914 53.035 52.037 0.139 0.000 0.628 244 A CB -0.658 18.407 19.000 0.109 0.000 0.816 244 A HN 0.509 nan 8.150 nan 0.000 0.444 245 I N 0.141 120.739 120.570 0.046 0.000 2.179 245 I HA -0.168 4.000 4.170 -0.003 0.000 0.242 245 I C 1.994 178.112 176.117 0.000 0.000 1.088 245 I CA 0.453 61.756 61.300 0.006 0.000 1.357 245 I CB -0.630 37.353 38.000 -0.028 0.000 1.051 245 I HN 0.355 nan 8.210 nan 0.000 0.409 249 V N 1.806 121.689 119.914 -0.051 0.000 2.295 249 V HA -0.121 3.997 4.120 -0.003 0.000 0.246 249 V C 2.437 178.482 176.094 -0.082 0.000 1.049 249 V CA 2.289 64.535 62.300 -0.089 0.000 1.024 249 V CB -0.732 30.991 31.823 -0.166 0.000 0.648 249 V HN 0.387 nan 8.190 nan 0.000 0.447 250 H N 0.411 119.475 119.070 -0.010 0.000 2.352 250 H HA -0.137 4.417 4.556 -0.003 0.000 0.299 250 H C 2.416 177.732 175.328 -0.020 0.000 1.097 250 H CA 1.835 57.867 56.048 -0.027 0.000 1.311 250 H CB -0.594 29.144 29.762 -0.040 0.000 1.377 250 H HN 0.459 nan 8.280 nan 0.000 0.504 251 A N 1.102 123.963 122.820 0.069 0.000 1.917 251 A HA -0.153 4.166 4.320 -0.003 0.000 0.219 251 A C 2.765 180.361 177.584 0.020 0.000 1.182 251 A CA 1.378 53.411 52.037 -0.006 0.000 0.633 251 A CB -0.935 18.033 19.000 -0.054 0.000 0.819 251 A HN 0.294 nan 8.150 nan 0.000 0.448 252 L N -0.561 120.681 121.223 0.032 0.000 2.056 252 L HA -0.176 4.163 4.340 -0.003 0.000 0.207 252 L C 2.102 179.016 176.870 0.073 0.000 1.078 252 L CA 1.364 56.234 54.840 0.050 0.000 0.749 252 L CB -0.595 41.503 42.059 0.064 0.000 0.901 252 L HN 0.329 nan 8.230 nan 0.000 0.433 253 D N 0.320 120.769 120.400 0.081 0.000 2.097 253 D HA -0.164 4.474 4.640 -0.003 0.000 0.195 253 D C 2.257 178.624 176.300 0.110 0.000 0.989 253 D CA 1.364 55.426 54.000 0.103 0.000 0.827 253 D CB -0.166 40.699 40.800 0.109 0.000 0.966 253 D HN 0.314 nan 8.370 nan 0.000 0.456 254 I N 0.903 121.541 120.570 0.114 0.000 2.286 254 I HA -0.281 3.888 4.170 -0.003 0.000 0.248 254 I C 2.478 178.655 176.117 0.101 0.000 1.115 254 I CA 1.117 62.493 61.300 0.126 0.000 1.392 254 I CB -0.179 37.913 38.000 0.155 0.000 1.065 254 I HN -0.020 nan 8.210 nan 0.000 0.418 255 Q N 0.488 120.333 119.800 0.075 0.000 2.049 255 Q HA -0.135 4.203 4.340 -0.003 0.000 0.198 255 Q C 2.543 178.582 176.000 0.065 0.000 0.971 255 Q CA 1.553 57.390 55.803 0.057 0.000 0.833 255 Q CB -0.340 28.415 28.738 0.029 0.000 0.896 255 Q HN 0.566 nan 8.270 nan 0.000 0.434 256 A N 0.886 123.755 122.820 0.081 0.000 1.986 256 A HA -0.174 4.144 4.320 -0.003 0.000 0.220 256 A C 1.888 179.532 177.584 0.099 0.000 1.171 256 A CA 1.287 53.383 52.037 0.099 0.000 0.640 256 A CB -0.553 18.522 19.000 0.124 0.000 0.811 256 A HN 0.314 nan 8.150 nan 0.000 0.451 257 L N -1.052 120.230 121.223 0.099 0.000 2.592 257 L HA 0.089 4.427 4.340 -0.003 0.000 0.227 257 L C 1.025 177.945 176.870 0.084 0.000 1.127 257 L CA 0.305 55.205 54.840 0.099 0.000 0.884 257 L CB -0.439 41.686 42.059 0.110 0.000 1.065 257 L HN 0.636 nan 8.230 nan 0.000 0.457 258 N N 0.970 119.715 118.700 0.074 0.000 2.721 258 N HA -0.154 4.584 4.740 -0.003 0.000 0.249 258 N C 0.654 176.208 175.510 0.075 0.000 1.072 258 N CA 0.118 53.206 53.050 0.063 0.000 0.710 258 N CB -0.333 38.181 38.487 0.046 0.000 0.993 258 N HN 0.463 nan 8.380 nan 0.000 0.547 259 G N -0.372 108.485 108.800 0.095 0.000 2.683 259 G HA2 0.271 4.229 3.960 -0.003 0.000 0.260 259 G HA3 0.271 4.229 3.960 -0.003 0.000 0.260 259 G C 0.005 174.976 174.900 0.117 0.000 1.238 259 G CA 0.427 45.594 45.100 0.111 0.000 0.934 259 G HN 0.242 nan 8.290 nan 0.000 0.534 260 T N -1.391 113.234 114.554 0.119 0.000 2.943 260 T HA 0.283 4.631 4.350 -0.003 0.000 0.284 260 T C 1.351 176.167 174.700 0.195 0.000 1.015 260 T CA -0.321 61.849 62.100 0.118 0.000 1.042 260 T CB 0.909 69.821 68.868 0.073 0.000 1.055 260 T HN 0.575 nan 8.240 nan 0.000 0.500 261 N N 2.129 120.951 118.700 0.205 0.000 2.398 261 N HA -0.015 4.723 4.740 -0.003 0.000 0.188 261 N C 1.467 177.125 175.510 0.246 0.000 1.122 261 N CA 0.406 53.665 53.050 0.349 0.000 0.866 261 N CB -0.359 38.282 38.487 0.256 0.000 0.970 261 N HN 0.738 nan 8.380 nan 0.000 0.462 262 Q N 0.815 120.671 119.800 0.093 0.000 2.135 262 Q HA -0.087 4.251 4.340 -0.003 0.000 0.204 262 Q C 1.118 177.087 176.000 -0.052 0.000 0.981 262 Q CA 1.741 57.583 55.803 0.064 0.000 0.856 262 Q CB -0.096 28.673 28.738 0.050 0.000 0.902 262 Q HN 0.400 nan 8.270 nan 0.000 0.425 263 S N 0.233 115.728 115.700 -0.342 0.000 2.420 263 S HA -0.152 4.316 4.470 -0.003 0.000 0.237 263 S C 0.910 175.253 174.600 -0.429 0.000 1.023 263 S CA 1.215 59.080 58.200 -0.558 0.000 0.991 263 S CB -0.252 62.423 63.200 -0.875 0.000 0.792 263 S HN 0.435 nan 8.310 nan 0.000 0.488 264 F N 0.239 120.341 119.950 0.253 0.000 2.693 264 F HA 0.274 4.800 4.527 -0.003 0.000 0.303 264 F C 1.060 177.029 175.800 0.280 0.000 1.097 264 F CA -0.845 57.300 58.000 0.243 0.000 1.330 264 F CB -0.608 38.422 39.000 0.051 0.000 1.067 264 F HN 0.194 nan 8.300 nan 0.000 0.565 265 H N 4.876 124.100 119.070 0.256 0.000 3.004 265 H HA 0.025 4.579 4.556 -0.003 0.000 0.316 265 H C -1.522 173.971 175.328 0.275 0.000 1.014 265 H CA -1.382 54.791 56.048 0.209 0.000 1.454 265 H CB 1.349 31.187 29.762 0.127 0.000 1.472 265 H HN -0.031 nan 8.280 nan 0.000 0.571 266 P HA -0.215 nan 4.420 nan 0.000 0.218 266 P C 1.538 179.003 177.300 0.276 0.000 1.146 266 P CA 0.993 64.200 63.100 0.178 0.000 0.813 266 P CB -0.181 31.530 31.700 0.018 0.000 0.778 267 F N 0.653 120.825 119.950 0.370 0.000 2.134 267 F HA -0.156 4.369 4.527 -0.003 0.000 0.299 267 F C 2.227 178.063 175.800 0.061 0.000 1.097 267 F CA 1.342 59.474 58.000 0.220 0.000 1.264 267 F CB -0.757 38.356 39.000 0.189 0.000 1.001 267 F HN -0.277 nan 8.300 nan 0.000 0.479 268 I N -0.269 120.363 120.570 0.104 0.000 2.163 268 I HA -0.362 3.806 4.170 -0.003 0.000 0.243 268 I C 2.408 178.289 176.117 -0.394 0.000 1.085 268 I CA 1.584 62.740 61.300 -0.239 0.000 1.347 268 I CB -0.726 37.013 38.000 -0.436 0.000 1.044 268 I HN 0.222 nan 8.210 nan 0.000 0.408 269 H N 0.268 119.348 119.070 0.016 0.000 2.415 269 H HA 0.036 4.590 4.556 -0.003 0.000 0.297 269 H C 1.882 177.188 175.328 -0.037 0.000 1.048 269 H CA 0.838 56.890 56.048 0.008 0.000 1.365 269 H CB -0.435 29.360 29.762 0.056 0.000 1.421 269 H HN 0.356 nan 8.280 nan 0.000 0.533 270 N N 1.107 119.821 118.700 0.024 0.000 2.205 270 N HA -0.125 4.613 4.740 -0.003 0.000 0.186 270 N C 1.894 177.317 175.510 -0.146 0.000 1.015 270 N CA 1.423 54.440 53.050 -0.055 0.000 0.862 270 N CB -0.262 38.187 38.487 -0.063 0.000 0.986 270 N HN 0.394 nan 8.380 nan 0.000 0.429 271 S N -0.723 114.828 115.700 -0.248 0.000 2.603 271 S HA 0.064 4.532 4.470 -0.003 0.000 0.220 271 S C 0.867 175.375 174.600 -0.153 0.000 0.967 271 S CA 0.174 58.224 58.200 -0.250 0.000 0.920 271 S CB 0.144 63.113 63.200 -0.385 0.000 0.773 271 S HN 0.187 nan 8.310 nan 0.000 0.529 272 K N 2.185 122.525 120.400 -0.100 0.000 2.954 272 K HA 0.323 4.641 4.320 -0.003 0.000 0.171 272 K C -3.005 173.562 176.600 -0.054 0.000 1.079 272 K CA -1.709 54.543 56.287 -0.058 0.000 0.908 272 K CB 1.085 33.595 32.500 0.016 0.000 1.142 272 K HN 0.048 nan 8.250 nan 0.000 0.613 273 P HA 0.079 nan 4.420 nan 0.000 0.214 273 P C -0.849 176.374 177.300 -0.129 0.000 1.807 273 P CA -0.310 62.740 63.100 -0.082 0.000 0.921 273 P CB -0.279 31.377 31.700 -0.074 0.000 1.835 274 H N 1.233 120.320 119.070 0.028 0.000 2.964 274 H HA 0.025 4.579 4.556 -0.003 0.000 0.328 274 H C -1.328 174.022 175.328 0.037 0.000 1.030 274 H CA -0.974 55.087 56.048 0.022 0.000 1.445 274 H CB 0.139 29.910 29.762 0.016 0.000 1.449 274 H HN 0.113 nan 8.280 nan 0.000 0.581 275 P HA -0.200 nan 4.420 nan 0.000 0.217 275 P C 1.683 179.062 177.300 0.132 0.000 1.162 275 P CA 1.931 65.089 63.100 0.097 0.000 0.901 275 P CB 0.003 31.731 31.700 0.046 0.000 0.793 276 G N -0.523 108.339 108.800 0.104 0.000 2.418 276 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.217 276 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.217 276 G C 1.682 176.695 174.900 0.188 0.000 1.158 276 G CA 0.935 46.098 45.100 0.105 0.000 0.771 276 G HN 0.353 nan 8.290 nan 0.000 0.545 277 Q N -0.220 119.672 119.800 0.153 0.000 2.079 277 Q HA 0.037 4.375 4.340 -0.003 0.000 0.200 277 Q C 2.554 178.602 176.000 0.080 0.000 0.974 277 Q CA 0.819 56.700 55.803 0.131 0.000 0.840 277 Q CB -0.244 28.607 28.738 0.188 0.000 0.898 277 Q HN 0.477 nan 8.270 nan 0.000 0.430 278 L N -0.484 120.816 121.223 0.128 0.000 2.042 278 L HA -0.197 4.141 4.340 -0.003 0.000 0.210 278 L C 2.246 179.176 176.870 0.099 0.000 1.076 278 L CA 1.591 56.489 54.840 0.098 0.000 0.749 278 L CB -0.519 41.609 42.059 0.114 0.000 0.893 278 L HN 0.467 nan 8.230 nan 0.000 0.432 279 W N 0.427 121.714 121.300 -0.022 0.000 2.407 279 W HA -0.151 4.507 4.660 -0.003 0.000 0.305 279 W C 2.535 179.028 176.519 -0.043 0.000 1.196 279 W CA 1.632 58.961 57.345 -0.027 0.000 1.311 279 W CB -0.191 29.258 29.460 -0.019 0.000 1.135 279 W HN 0.087 nan 8.180 nan 0.000 0.514 280 A N 0.870 123.765 122.820 0.126 0.000 1.865 280 A HA -0.122 4.196 4.320 -0.003 0.000 0.217 280 A C 2.101 179.546 177.584 -0.231 0.000 1.191 280 A CA 2.827 54.814 52.037 -0.084 0.000 0.623 280 A CB -1.615 17.456 19.000 0.118 0.000 0.826 280 A HN 0.432 nan 8.150 nan 0.000 0.444 281 A N -0.321 122.372 122.820 -0.211 0.000 1.902 281 A HA -0.191 4.127 4.320 -0.003 0.000 0.217 281 A C 1.835 179.309 177.584 -0.184 0.000 1.181 281 A CA 2.177 54.082 52.037 -0.221 0.000 0.623 281 A CB -0.747 17.828 19.000 -0.707 0.000 0.818 281 A HN 0.591 nan 8.150 nan 0.000 0.443 282 D N -1.034 119.241 120.400 -0.209 0.000 2.178 282 D HA -0.083 4.555 4.640 -0.003 0.000 0.202 282 D C 1.358 177.481 176.300 -0.295 0.000 0.974 282 D CA 0.624 54.509 54.000 -0.191 0.000 0.841 282 D CB -0.012 40.701 40.800 -0.144 0.000 0.953 282 D HN 0.372 nan 8.370 nan 0.000 0.478 286 S N 2.091 117.700 115.700 -0.153 0.000 2.368 286 S HA -0.059 4.409 4.470 -0.003 0.000 0.225 286 S C 1.997 176.526 174.600 -0.119 0.000 1.030 286 S CA 1.446 59.571 58.200 -0.125 0.000 0.999 286 S CB -0.289 62.829 63.200 -0.138 0.000 0.844 286 S HN 0.312 nan 8.310 nan 0.000 0.459 287 L N 0.851 121.980 121.223 -0.156 0.000 2.042 287 L HA -0.053 4.285 4.340 -0.003 0.000 0.210 287 L C 2.105 178.908 176.870 -0.111 0.000 1.076 287 L CA 1.169 55.928 54.840 -0.134 0.000 0.749 287 L CB -0.410 41.550 42.059 -0.164 0.000 0.893 287 L HN 0.279 nan 8.230 nan 0.000 0.432 288 L N -0.681 120.465 121.223 -0.129 0.000 2.509 288 L HA 0.144 4.482 4.340 -0.003 0.000 0.222 288 L C 1.249 178.092 176.870 -0.046 0.000 1.123 288 L CA -0.527 54.262 54.840 -0.084 0.000 0.856 288 L CB -0.338 41.667 42.059 -0.090 0.000 0.985 288 L HN 0.115 nan 8.230 nan 0.000 0.456 289 A N 0.825 123.615 122.820 -0.051 0.000 2.520 289 A HA 0.070 4.388 4.320 -0.003 0.000 0.245 289 A C 0.697 178.266 177.584 -0.025 0.000 1.072 289 A CA 0.042 52.060 52.037 -0.032 0.000 0.761 289 A CB -0.141 18.837 19.000 -0.037 0.000 1.004 289 A HN 0.595 nan 8.150 nan 0.000 0.499 290 N N 0.011 118.702 118.700 -0.015 0.000 2.776 290 N HA -0.147 4.591 4.740 -0.003 0.000 0.249 290 N C 0.005 175.506 175.510 -0.016 0.000 1.111 290 N CA 1.260 54.302 53.050 -0.014 0.000 0.711 290 N CB -1.407 37.070 38.487 -0.016 0.000 1.065 290 N HN 0.867 nan 8.380 nan 0.000 0.556 291 S N -0.201 115.491 115.700 -0.013 0.000 2.585 291 S HA 0.329 4.798 4.470 -0.003 0.000 0.277 291 S C 1.189 175.783 174.600 -0.010 0.000 1.241 291 S CA -0.300 57.891 58.200 -0.016 0.000 1.041 291 S CB 1.319 64.511 63.200 -0.014 0.000 0.987 291 S HN 0.082 nan 8.310 nan 0.000 0.512 292 Q N 3.225 123.015 119.800 -0.017 0.000 2.392 292 Q HA 0.296 4.634 4.340 -0.003 0.000 0.203 292 Q C 1.229 177.222 176.000 -0.011 0.000 0.917 292 Q CA 0.636 56.431 55.803 -0.015 0.000 0.939 292 Q CB -0.127 28.598 28.738 -0.021 0.000 1.063 292 Q HN 0.746 nan 8.270 nan 0.000 0.516 293 L N -1.062 120.157 121.223 -0.007 0.000 2.515 293 L HA 0.197 4.535 4.340 -0.003 0.000 0.223 293 L C 0.664 177.547 176.870 0.021 0.000 1.079 293 L CA -0.077 54.764 54.840 0.001 0.000 0.857 293 L CB 0.579 42.636 42.059 -0.003 0.000 1.050 293 L HN -0.139 nan 8.230 nan 0.000 0.476 294 V N 1.125 121.055 119.914 0.028 0.000 2.686 294 V HA 0.125 4.243 4.120 -0.003 0.000 0.295 294 V C 0.683 176.806 176.094 0.048 0.000 1.055 294 V CA -0.323 62.007 62.300 0.050 0.000 1.050 294 V CB 1.253 33.111 31.823 0.058 0.000 0.984 294 V HN 0.248 nan 8.190 nan 0.000 0.482 295 R N 3.057 123.593 120.500 0.060 0.000 2.399 295 R HA 0.083 4.421 4.340 -0.003 0.000 0.324 295 R C -0.461 175.875 176.300 0.059 0.000 1.030 295 R CA -0.206 55.925 56.100 0.052 0.000 0.984 295 R CB -0.038 30.294 30.300 0.053 0.000 0.961 295 R HN 0.617 nan 8.270 nan 0.000 0.433 296 D N 3.190 123.617 120.400 0.044 0.000 2.393 296 D HA 0.034 4.672 4.640 -0.003 0.000 0.232 296 D C -0.337 175.988 176.300 0.042 0.000 1.192 296 D CA 0.082 54.111 54.000 0.048 0.000 0.882 296 D CB 0.581 41.400 40.800 0.032 0.000 1.038 296 D HN 0.473 nan 8.370 nan 0.000 0.499 297 E N 3.091 123.326 120.200 0.059 0.000 3.428 297 E HA 0.130 4.478 4.350 -0.003 0.000 0.191 297 E C 1.116 177.759 176.600 0.071 0.000 0.980 297 E CA -0.016 56.410 56.400 0.043 0.000 1.305 297 E CB 0.533 30.255 29.700 0.036 0.000 1.105 297 E HN 0.466 nan 8.360 nan 0.000 0.455 298 L N 1.107 122.394 121.223 0.107 0.000 2.465 298 L HA -0.118 4.220 4.340 -0.003 0.000 0.224 298 L C 1.644 178.622 176.870 0.180 0.000 1.145 298 L CA 0.831 55.797 54.840 0.209 0.000 0.834 298 L CB -0.234 41.924 42.059 0.166 0.000 0.944 298 L HN 0.287 nan 8.230 nan 0.000 0.451 299 D N -0.319 120.116 120.400 0.058 0.000 2.312 299 D HA -0.078 4.560 4.640 -0.003 0.000 0.211 299 D C 1.504 177.755 176.300 -0.082 0.000 0.964 299 D CA 0.983 54.980 54.000 -0.005 0.000 0.877 299 D CB -0.122 40.662 40.800 -0.026 0.000 0.924 299 D HN 0.201 nan 8.370 nan 0.000 0.515 300 G N -0.135 108.606 108.800 -0.099 0.000 2.131 300 G HA2 -0.228 3.731 3.960 -0.003 0.000 0.223 300 G HA3 -0.228 3.731 3.960 -0.003 0.000 0.223 300 G C -0.079 174.596 174.900 -0.376 0.000 0.990 300 G CA -0.216 44.769 45.100 -0.192 0.000 0.671 300 G HN 0.266 nan 8.290 nan 0.000 0.521 301 K N 1.507 121.746 120.400 -0.270 0.000 2.298 301 K HA 0.387 4.705 4.320 -0.003 0.000 0.280 301 K C 0.451 176.875 176.600 -0.293 0.000 1.032 301 K CA 0.143 56.235 56.287 -0.326 0.000 0.958 301 K CB 0.439 32.845 32.500 -0.158 0.000 0.978 301 K HN 0.854 nan 8.250 nan 0.000 0.472 302 H N 0.123 119.147 119.070 -0.077 0.000 2.803 302 H HA 0.231 4.785 4.556 -0.003 0.000 0.219 302 H C -1.115 174.138 175.328 -0.126 0.000 1.379 302 H CA -0.671 55.329 56.048 -0.080 0.000 1.415 302 H CB 0.081 29.797 29.762 -0.076 0.000 1.943 302 H HN 0.320 nan 8.280 nan 0.000 0.569 303 D N 1.261 121.650 120.400 -0.018 0.000 2.363 303 D HA 0.034 4.672 4.640 -0.003 0.000 0.240 303 D C 0.530 176.798 176.300 -0.053 0.000 1.236 303 D CA 0.198 54.146 54.000 -0.086 0.000 0.927 303 D CB 0.800 41.578 40.800 -0.037 0.000 1.150 303 D HN 0.283 nan 8.370 nan 0.000 0.458 304 Y N 0.172 120.499 120.300 0.045 0.000 2.459 304 Y HA 0.134 4.682 4.550 -0.003 0.000 0.349 304 Y C 1.257 177.173 175.900 0.027 0.000 1.266 304 Y CA 0.444 58.565 58.100 0.035 0.000 1.483 304 Y CB 0.473 38.950 38.460 0.028 0.000 1.362 304 Y HN -0.044 nan 8.280 nan 0.000 0.628 305 R N 1.024 121.654 120.500 0.217 0.000 2.771 305 R HA 0.497 4.835 4.340 -0.003 0.000 0.274 305 R C -1.683 174.666 176.300 0.082 0.000 0.987 305 R CA -1.038 55.128 56.100 0.110 0.000 0.908 305 R CB 2.206 32.552 30.300 0.076 0.000 1.213 305 R HN 0.541 nan 8.270 nan 0.000 0.468 306 D N -0.175 120.244 120.400 0.033 0.000 2.596 306 D HA 0.169 4.807 4.640 -0.003 0.000 0.234 306 D C 0.410 176.644 176.300 -0.111 0.000 1.181 306 D CA -0.495 53.517 54.000 0.020 0.000 0.856 306 D CB 1.153 41.985 40.800 0.053 0.000 1.498 306 D HN 0.600 nan 8.370 nan 0.000 0.446 307 H N -0.121 118.963 119.070 0.023 0.000 2.570 307 H HA -0.018 4.536 4.556 -0.003 0.000 0.280 307 H C 0.239 175.587 175.328 0.033 0.000 1.038 307 H CA 0.294 56.353 56.048 0.018 0.000 1.186 307 H CB -0.358 29.407 29.762 0.005 0.000 1.339 307 H HN 0.450 nan 8.280 nan 0.000 0.615 308 E N 1.656 121.872 120.200 0.027 0.000 2.371 308 E HA 0.297 4.645 4.350 -0.003 0.000 0.257 308 E C -0.257 176.395 176.600 0.087 0.000 1.134 308 E CA -0.731 55.704 56.400 0.059 0.000 0.919 308 E CB 0.950 30.666 29.700 0.026 0.000 1.025 308 E HN 0.219 nan 8.360 nan 0.000 0.438 309 L N 2.691 123.971 121.223 0.095 0.000 2.452 309 L HA 0.119 4.457 4.340 -0.003 0.000 0.267 309 L C 1.629 178.555 176.870 0.093 0.000 1.188 309 L CA -0.230 54.666 54.840 0.093 0.000 0.821 309 L CB 0.121 42.231 42.059 0.086 0.000 1.102 309 L HN 0.746 nan 8.230 nan 0.000 0.470 310 I N -0.060 120.571 120.570 0.103 0.000 2.614 310 I HA -0.156 4.012 4.170 -0.003 0.000 0.258 310 I C 0.787 176.929 176.117 0.041 0.000 1.189 310 I CA 1.141 62.495 61.300 0.090 0.000 1.462 310 I CB 0.104 38.158 38.000 0.090 0.000 1.092 310 I HN 0.690 nan 8.210 nan 0.000 0.442 311 Q N 0.768 120.592 119.800 0.039 0.000 2.348 311 Q HA 0.244 4.582 4.340 -0.003 0.000 0.271 311 Q C -0.972 175.061 176.000 0.054 0.000 1.067 311 Q CA -1.050 54.770 55.803 0.027 0.000 0.839 311 Q CB 1.521 30.269 28.738 0.017 0.000 1.354 311 Q HN 0.064 nan 8.270 nan 0.000 0.447 312 D N 1.734 122.164 120.400 0.050 0.000 2.423 312 D HA 0.035 4.673 4.640 -0.003 0.000 0.238 312 D C 0.202 176.558 176.300 0.094 0.000 1.142 312 D CA 0.365 54.407 54.000 0.070 0.000 0.884 312 D CB 0.686 41.525 40.800 0.064 0.000 1.199 312 D HN 0.210 nan 8.370 nan 0.000 0.438 313 R N 1.075 121.630 120.500 0.092 0.000 2.863 313 R HA -0.030 4.308 4.340 -0.003 0.000 0.273 313 R C 1.084 177.504 176.300 0.200 0.000 1.057 313 R CA -0.342 55.817 56.100 0.099 0.000 1.191 313 R CB 0.120 30.418 30.300 -0.005 0.000 1.104 313 R HN 0.470 nan 8.270 nan 0.000 0.519 314 Y N 0.709 120.983 120.300 -0.044 0.000 2.181 314 Y HA -0.246 4.302 4.550 -0.003 0.000 0.288 314 Y C 2.760 178.632 175.900 -0.046 0.000 1.146 314 Y CA 1.585 59.656 58.100 -0.049 0.000 1.164 314 Y CB -0.987 37.433 38.460 -0.067 0.000 0.982 314 Y HN 0.687 nan 8.280 nan 0.000 0.515 315 S N -0.243 115.534 115.700 0.128 0.000 2.407 315 S HA -0.181 4.287 4.470 -0.003 0.000 0.235 315 S C 1.904 176.619 174.600 0.192 0.000 1.036 315 S CA 1.496 59.783 58.200 0.145 0.000 1.013 315 S CB -0.733 62.552 63.200 0.142 0.000 0.820 315 S HN 0.281 nan 8.310 nan 0.000 0.476 316 L N 0.986 122.295 121.223 0.144 0.000 2.084 316 L HA 0.220 4.558 4.340 -0.003 0.000 0.202 316 L C 3.011 179.952 176.870 0.119 0.000 1.074 316 L CA 1.639 56.576 54.840 0.162 0.000 0.757 316 L CB -1.324 40.821 42.059 0.143 0.000 0.918 316 L HN 0.373 nan 8.230 nan 0.000 0.444 317 R N -0.276 120.249 120.500 0.041 0.000 2.090 317 R HA -0.078 4.260 4.340 -0.003 0.000 0.228 317 R C 1.913 178.160 176.300 -0.088 0.000 1.110 317 R CA 1.350 57.409 56.100 -0.069 0.000 0.973 317 R CB -0.041 30.225 30.300 -0.056 0.000 0.869 317 R HN 0.358 nan 8.270 nan 0.000 0.440 318 C N 0.817 120.073 119.300 -0.074 0.000 2.693 318 C HA 0.211 4.669 4.460 -0.003 0.000 0.286 318 C C 2.056 177.058 174.990 0.019 0.000 1.277 318 C CA -0.716 58.255 59.018 -0.079 0.000 1.705 318 C CB -1.393 26.228 27.740 -0.199 0.000 1.879 318 C HN 0.581 nan 8.230 nan 0.000 0.607 319 L N 2.765 124.042 121.223 0.089 0.000 1.997 319 L HA -0.129 4.210 4.340 -0.003 0.000 0.216 319 L C -0.607 176.367 176.870 0.173 0.000 1.074 319 L CA 2.399 57.330 54.840 0.151 0.000 0.763 319 L CB -1.074 41.123 42.059 0.229 0.000 0.890 319 L HN 0.175 nan 8.230 nan 0.000 0.434 320 P HA -0.117 nan 4.420 nan 0.000 0.218 320 P C 1.245 178.613 177.300 0.115 0.000 1.152 320 P CA 1.066 64.244 63.100 0.129 0.000 0.826 320 P CB 0.041 31.750 31.700 0.016 0.000 0.790 321 Q N -1.675 118.200 119.800 0.125 0.000 2.170 321 Q HA -0.187 4.151 4.340 -0.003 0.000 0.203 321 Q C 2.046 178.060 176.000 0.023 0.000 0.976 321 Q CA 1.453 57.298 55.803 0.070 0.000 0.858 321 Q CB -1.189 27.575 28.738 0.042 0.000 0.907 321 Q HN 0.364 nan 8.270 nan 0.000 0.433 322 Y N -0.027 120.216 120.300 -0.094 0.000 2.206 322 Y HA -0.022 4.526 4.550 -0.003 0.000 0.292 322 Y C 1.541 177.376 175.900 -0.109 0.000 1.123 322 Y CA 1.066 59.075 58.100 -0.153 0.000 1.142 322 Y CB 0.124 38.399 38.460 -0.307 0.000 1.006 322 Y HN 0.014 nan 8.280 nan 0.000 0.518 323 L N -0.445 120.827 121.223 0.082 0.000 2.313 323 L HA -0.046 4.293 4.340 -0.003 0.000 0.214 323 L C 2.551 179.406 176.870 -0.027 0.000 1.119 323 L CA 0.837 55.716 54.840 0.065 0.000 0.809 323 L CB -1.117 41.068 42.059 0.209 0.000 0.933 323 L HN 0.444 nan 8.230 nan 0.000 0.449 324 G N 1.589 110.372 108.800 -0.028 0.000 2.553 324 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.218 324 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.218 324 G C -0.721 174.100 174.900 -0.133 0.000 1.195 324 G CA 0.821 45.901 45.100 -0.033 0.000 0.779 324 G HN 0.314 nan 8.290 nan 0.000 0.577 325 P HA -0.022 nan 4.420 nan 0.000 0.218 325 P C 1.875 178.931 177.300 -0.407 0.000 1.148 325 P CA 0.724 63.665 63.100 -0.265 0.000 0.822 325 P CB -0.050 31.497 31.700 -0.254 0.000 0.784 326 I N -1.128 119.184 120.570 -0.430 0.000 2.113 326 I HA -0.218 3.950 4.170 -0.003 0.000 0.238 326 I C 2.293 178.140 176.117 -0.450 0.000 1.070 326 I CA 1.372 62.331 61.300 -0.568 0.000 1.332 326 I CB -1.047 36.766 38.000 -0.313 0.000 1.044 326 I HN -0.204 nan 8.210 nan 0.000 0.402 327 V N 0.899 120.673 119.914 -0.233 0.000 2.278 327 V HA -0.358 3.760 4.120 -0.003 0.000 0.251 327 V C 2.116 178.050 176.094 -0.266 0.000 1.062 327 V CA 2.216 64.387 62.300 -0.215 0.000 1.038 327 V CB -0.698 31.053 31.823 -0.119 0.000 0.646 327 V HN 0.432 nan 8.190 nan 0.000 0.447 328 D N 0.172 120.432 120.400 -0.233 0.000 2.144 328 D HA -0.088 4.551 4.640 -0.003 0.000 0.199 328 D C 2.164 178.349 176.300 -0.192 0.000 0.984 328 D CA 1.562 55.449 54.000 -0.187 0.000 0.834 328 D CB -0.493 40.231 40.800 -0.126 0.000 0.955 328 D HN 0.486 nan 8.370 nan 0.000 0.465 329 G N 0.591 109.195 108.800 -0.326 0.000 2.394 329 G HA2 -0.151 3.807 3.960 -0.003 0.000 0.215 329 G HA3 -0.151 3.807 3.960 -0.003 0.000 0.215 329 G C 1.804 176.669 174.900 -0.059 0.000 1.165 329 G CA 0.145 45.103 45.100 -0.236 0.000 0.784 329 G HN 0.257 nan 8.290 nan 0.000 0.535 330 I N 1.244 121.712 120.570 -0.170 0.000 2.264 330 I HA -0.207 3.961 4.170 -0.003 0.000 0.248 330 I C 2.991 179.087 176.117 -0.035 0.000 1.111 330 I CA 1.082 62.368 61.300 -0.023 0.000 1.382 330 I CB -0.199 37.765 38.000 -0.060 0.000 1.060 330 I HN 0.094 nan 8.210 nan 0.000 0.418 331 S N 0.137 115.775 115.700 -0.104 0.000 2.348 331 S HA -0.278 4.190 4.470 -0.003 0.000 0.221 331 S C 1.907 176.486 174.600 -0.035 0.000 1.033 331 S CA 1.603 59.746 58.200 -0.095 0.000 1.010 331 S CB -0.351 62.762 63.200 -0.145 0.000 0.891 331 S HN 0.419 nan 8.310 nan 0.000 0.442 332 Q N 1.293 121.085 119.800 -0.013 0.000 2.077 332 Q HA -0.127 4.211 4.340 -0.003 0.000 0.206 332 Q C 1.844 177.885 176.000 0.069 0.000 0.989 332 Q CA 1.833 57.657 55.803 0.035 0.000 0.853 332 Q CB -0.564 28.214 28.738 0.067 0.000 0.907 332 Q HN 0.607 nan 8.270 nan 0.000 0.418 333 I N 0.166 120.799 120.570 0.105 0.000 2.226 333 I HA -0.271 3.897 4.170 -0.003 0.000 0.245 333 I C 2.344 178.502 176.117 0.067 0.000 1.100 333 I CA 0.912 62.284 61.300 0.121 0.000 1.374 333 I CB -0.644 37.457 38.000 0.169 0.000 1.057 333 I HN 0.355 nan 8.210 nan 0.000 0.413 334 A N 0.801 123.646 122.820 0.042 0.000 1.892 334 A HA -0.316 4.002 4.320 -0.003 0.000 0.218 334 A C 2.386 179.972 177.584 0.003 0.000 1.188 334 A CA 2.248 54.297 52.037 0.020 0.000 0.631 334 A CB -0.657 18.342 19.000 -0.002 0.000 0.822 334 A HN 0.360 nan 8.150 nan 0.000 0.447 335 K N -0.772 119.623 120.400 -0.009 0.000 2.103 335 K HA -0.210 4.108 4.320 -0.003 0.000 0.207 335 K C 2.307 178.874 176.600 -0.054 0.000 1.048 335 K CA 1.801 58.071 56.287 -0.029 0.000 0.930 335 K CB -0.159 32.324 32.500 -0.029 0.000 0.716 335 K HN 0.703 nan 8.250 nan 0.000 0.444 336 Q N -0.002 119.771 119.800 -0.044 0.000 2.062 336 Q HA -0.078 4.260 4.340 -0.003 0.000 0.196 336 Q C 2.074 178.020 176.000 -0.089 0.000 0.967 336 Q CA 0.858 56.591 55.803 -0.117 0.000 0.832 336 Q CB 0.039 28.767 28.738 -0.018 0.000 0.899 336 Q HN 0.249 nan 8.270 nan 0.000 0.442 337 I N 1.702 122.266 120.570 -0.011 0.000 2.151 337 I HA -0.276 3.892 4.170 -0.003 0.000 0.243 337 I C 2.087 178.192 176.117 -0.022 0.000 1.080 337 I CA 1.651 62.952 61.300 0.001 0.000 1.339 337 I CB -1.213 36.805 38.000 0.029 0.000 1.039 337 I HN 0.319 nan 8.210 nan 0.000 0.409 338 E N 0.635 120.820 120.200 -0.026 0.000 2.085 338 E HA -0.226 4.122 4.350 -0.003 0.000 0.194 338 E C 2.368 178.937 176.600 -0.051 0.000 0.994 338 E CA 1.307 57.689 56.400 -0.030 0.000 0.801 338 E CB -0.178 29.508 29.700 -0.024 0.000 0.743 338 E HN 0.479 nan 8.360 nan 0.000 0.453 339 I N 0.949 121.469 120.570 -0.084 0.000 2.179 339 I HA -0.272 3.896 4.170 -0.003 0.000 0.242 339 I C 2.615 178.676 176.117 -0.094 0.000 1.088 339 I CA 1.176 62.412 61.300 -0.107 0.000 1.357 339 I CB -0.170 37.726 38.000 -0.174 0.000 1.051 339 I HN 0.040 nan 8.210 nan 0.000 0.409 340 E N 1.446 121.588 120.200 -0.096 0.000 2.070 340 E HA -0.233 4.115 4.350 -0.003 0.000 0.197 340 E C 2.005 178.589 176.600 -0.027 0.000 1.004 340 E CA 1.654 58.025 56.400 -0.048 0.000 0.805 340 E CB -0.329 29.366 29.700 -0.009 0.000 0.744 340 E HN 0.464 nan 8.360 nan 0.000 0.451 341 I N 0.688 121.243 120.570 -0.026 0.000 2.423 341 I HA -0.228 3.940 4.170 -0.003 0.000 0.254 341 I C 1.103 177.203 176.117 -0.028 0.000 1.151 341 I CA 0.968 62.255 61.300 -0.022 0.000 1.421 341 I CB -0.223 37.766 38.000 -0.019 0.000 1.079 341 I HN 0.092 nan 8.210 nan 0.000 0.431 342 N N 0.258 118.938 118.700 -0.032 0.000 2.273 342 N HA 0.163 4.901 4.740 -0.003 0.000 0.231 342 N C -0.237 175.256 175.510 -0.028 0.000 1.134 342 N CA 0.115 53.147 53.050 -0.030 0.000 0.856 342 N CB 0.771 39.241 38.487 -0.029 0.000 1.068 342 N HN 0.084 nan 8.380 nan 0.000 0.510 343 S N 0.105 115.789 115.700 -0.028 0.000 2.617 343 S HA 0.422 4.890 4.470 -0.003 0.000 0.283 343 S C 0.385 174.982 174.600 -0.005 0.000 1.189 343 S CA -0.569 57.618 58.200 -0.021 0.000 1.036 343 S CB 2.391 65.574 63.200 -0.028 0.000 1.014 343 S HN -0.140 nan 8.310 nan 0.000 0.522 344 V N 2.455 122.373 119.914 0.007 0.000 2.432 344 V HA 0.417 4.535 4.120 -0.003 0.000 0.271 344 V C 0.238 176.354 176.094 0.037 0.000 1.046 344 V CA -0.022 62.296 62.300 0.031 0.000 0.945 344 V CB 1.048 32.897 31.823 0.043 0.000 0.992 344 V HN 0.901 nan 8.190 nan 0.000 0.471 345 T N 4.389 118.977 114.554 0.057 0.000 3.078 345 T HA 0.517 4.865 4.350 -0.003 0.000 0.328 345 T C -1.330 173.446 174.700 0.127 0.000 0.987 345 T CA -0.286 61.855 62.100 0.069 0.000 1.049 345 T CB 0.332 69.227 68.868 0.044 0.000 1.011 345 T HN 0.915 nan 8.240 nan 0.000 0.463 346 D N 2.407 122.916 120.400 0.182 0.000 3.133 346 D HA 0.212 4.850 4.640 -0.003 0.000 0.282 346 D C -1.689 174.783 176.300 0.285 0.000 1.059 346 D CA -0.417 53.724 54.000 0.235 0.000 0.721 346 D CB 0.943 41.854 40.800 0.185 0.000 1.558 346 D HN 0.448 nan 8.370 nan 0.000 0.467 347 N N 1.033 119.931 118.700 0.331 0.000 2.431 347 N HA 0.586 5.324 4.740 -0.003 0.000 0.275 347 N C -3.016 172.698 175.510 0.340 0.000 1.091 347 N CA -1.089 52.176 53.050 0.358 0.000 0.922 347 N CB 2.649 41.450 38.487 0.523 0.000 1.666 347 N HN 0.022 nan 8.380 nan 0.000 0.484 348 P HA 0.168 nan 4.420 nan 0.000 0.272 348 P C -0.879 176.540 177.300 0.198 0.000 1.230 348 P CA -0.434 62.848 63.100 0.304 0.000 0.788 348 P CB 0.540 32.450 31.700 0.351 0.000 0.949 349 L N 3.060 124.387 121.223 0.174 0.000 2.265 349 L HA 0.240 4.578 4.340 -0.003 0.000 0.288 349 L C -0.014 176.853 176.870 -0.006 0.000 1.058 349 L CA -0.260 54.648 54.840 0.113 0.000 0.809 349 L CB -0.176 41.977 42.059 0.158 0.000 1.179 349 L HN 0.240 nan 8.230 nan 0.000 0.429 350 I N 3.261 123.794 120.570 -0.062 0.000 2.416 350 I HA 0.101 4.269 4.170 -0.003 0.000 0.288 350 I C 0.387 176.373 176.117 -0.218 0.000 1.051 350 I CA -0.222 60.936 61.300 -0.236 0.000 1.375 350 I CB 0.729 38.603 38.000 -0.211 0.000 1.407 350 I HN 0.495 nan 8.210 nan 0.000 0.516 351 D N 6.468 126.662 120.400 -0.344 0.000 2.493 351 D HA 0.151 4.789 4.640 -0.003 0.000 0.235 351 D C 1.089 177.239 176.300 -0.250 0.000 1.117 351 D CA -0.433 53.450 54.000 -0.195 0.000 0.930 351 D CB 1.012 41.758 40.800 -0.091 0.000 1.010 351 D HN 0.365 nan 8.370 nan 0.000 0.514 352 V N 1.386 121.190 119.914 -0.183 0.000 2.515 352 V HA -0.106 4.012 4.120 -0.003 0.000 0.250 352 V C 1.382 177.438 176.094 -0.064 0.000 1.058 352 V CA 1.334 63.549 62.300 -0.141 0.000 1.064 352 V CB -0.266 31.522 31.823 -0.060 0.000 0.675 352 V HN 0.182 nan 8.190 nan 0.000 0.461 353 D N 1.281 121.656 120.400 -0.041 0.000 2.221 353 D HA -0.107 4.531 4.640 -0.003 0.000 0.204 353 D C 1.720 178.017 176.300 -0.005 0.000 0.982 353 D CA 1.508 55.501 54.000 -0.011 0.000 0.857 353 D CB -0.254 40.545 40.800 -0.000 0.000 0.934 353 D HN 0.602 nan 8.370 nan 0.000 0.475 354 N N 0.235 118.922 118.700 -0.021 0.000 2.187 354 N HA -0.013 4.725 4.740 -0.003 0.000 0.212 354 N C -0.426 175.068 175.510 -0.027 0.000 1.152 354 N CA -0.001 53.047 53.050 -0.005 0.000 0.872 354 N CB 0.778 39.284 38.487 0.032 0.000 1.025 354 N HN 0.021 nan 8.380 nan 0.000 0.514 355 Q N 0.235 120.004 119.800 -0.052 0.000 2.426 355 Q HA -0.197 4.141 4.340 -0.003 0.000 0.359 355 Q C -0.680 175.289 176.000 -0.052 0.000 1.381 355 Q CA 0.511 56.312 55.803 -0.004 0.000 1.060 355 Q CB -1.356 27.473 28.738 0.150 0.000 1.253 355 Q HN 0.485 nan 8.270 nan 0.000 0.363 356 A N 0.127 122.712 122.820 -0.391 0.000 2.556 356 A HA 0.826 5.144 4.320 -0.003 0.000 0.294 356 A C -0.281 176.848 177.584 -0.758 0.000 1.091 356 A CA 0.131 51.910 52.037 -0.430 0.000 0.704 356 A CB 1.947 20.729 19.000 -0.363 0.000 1.300 356 A HN 0.511 nan 8.150 nan 0.000 0.406 357 S N -0.129 115.220 115.700 -0.586 0.000 2.536 357 S HA 0.854 5.322 4.470 -0.003 0.000 0.298 357 S C -1.250 172.999 174.600 -0.586 0.000 1.083 357 S CA -0.504 57.373 58.200 -0.539 0.000 0.995 357 S CB 0.954 64.082 63.200 -0.120 0.000 1.058 357 S HN 0.631 nan 8.310 nan 0.000 0.488 358 Y N 0.385 120.680 120.300 -0.009 0.000 2.409 358 Y HA 0.460 5.008 4.550 -0.003 0.000 0.343 358 Y C 0.024 175.990 175.900 0.111 0.000 0.973 358 Y CA -1.191 56.892 58.100 -0.028 0.000 1.064 358 Y CB 1.406 39.857 38.460 -0.015 0.000 1.207 358 Y HN 0.670 nan 8.280 nan 0.000 0.452 359 H N 1.746 120.943 119.070 0.211 0.000 2.604 359 H HA 0.562 5.116 4.556 -0.003 0.000 0.306 359 H C 0.214 175.605 175.328 0.105 0.000 1.075 359 H CA -0.904 55.230 56.048 0.144 0.000 1.357 359 H CB 1.065 30.880 29.762 0.087 0.000 1.426 359 H HN 0.938 nan 8.280 nan 0.000 0.470 360 G N 0.424 109.354 108.800 0.216 0.000 3.022 360 G HA2 0.478 4.436 3.960 -0.003 0.000 0.284 360 G HA3 0.478 4.436 3.960 -0.003 0.000 0.284 360 G C 0.137 174.992 174.900 -0.076 0.000 1.375 360 G CA -0.471 44.666 45.100 0.061 0.000 0.902 360 G HN 0.588 nan 8.290 nan 0.000 0.538 361 G N -0.606 107.992 108.800 -0.336 0.000 3.969 361 G HA2 0.175 4.133 3.960 -0.003 0.000 0.291 361 G HA3 0.175 4.133 3.960 -0.003 0.000 0.291 361 G C 0.546 174.837 174.900 -1.014 0.000 1.016 361 G CA -0.094 44.449 45.100 -0.930 0.000 0.819 361 G HN 0.323 nan 8.290 nan 0.000 0.493 362 N N 1.185 119.543 118.700 -0.570 0.000 2.443 362 N HA -0.096 4.642 4.740 -0.003 0.000 0.184 362 N C 1.783 177.153 175.510 -0.233 0.000 1.037 362 N CA 0.623 53.498 53.050 -0.292 0.000 0.896 362 N CB -0.348 38.080 38.487 -0.098 0.000 0.959 362 N HN 0.605 nan 8.380 nan 0.000 0.442 363 F N -0.146 119.824 119.950 0.034 0.000 2.408 363 F HA 0.058 4.583 4.527 -0.003 0.000 0.300 363 F C 0.799 176.608 175.800 0.015 0.000 1.090 363 F CA -0.302 57.715 58.000 0.029 0.000 1.427 363 F CB -0.935 38.087 39.000 0.036 0.000 1.070 363 F HN -0.113 nan 8.300 nan 0.000 0.549 364 L N 2.149 123.303 121.223 -0.115 0.000 2.325 364 L HA 0.486 4.824 4.340 -0.003 0.000 0.284 364 L C 0.955 177.820 176.870 -0.007 0.000 1.089 364 L CA -0.192 54.651 54.840 0.004 0.000 0.836 364 L CB 0.756 42.758 42.059 -0.096 0.000 1.184 364 L HN 0.195 nan 8.230 nan 0.000 0.444 365 G N 3.321 112.143 108.800 0.037 0.000 3.581 365 G HA2 0.052 4.010 3.960 -0.003 0.000 0.255 365 G HA3 0.052 4.010 3.960 -0.003 0.000 0.255 365 G C 0.678 175.579 174.900 0.001 0.000 1.121 365 G CA -0.259 44.867 45.100 0.044 0.000 1.739 365 G HN 0.770 nan 8.290 nan 0.000 0.646 366 Q N 0.278 120.041 119.800 -0.061 0.000 2.050 366 Q HA -0.161 4.177 4.340 -0.003 0.000 0.202 366 Q C 1.708 177.572 176.000 -0.226 0.000 0.980 366 Q CA 1.622 57.318 55.803 -0.179 0.000 0.840 366 Q CB -0.326 28.250 28.738 -0.270 0.000 0.898 366 Q HN 0.684 nan 8.270 nan 0.000 0.424 367 Y N -1.076 119.187 120.300 -0.061 0.000 2.193 367 Y HA -0.248 4.300 4.550 -0.003 0.000 0.285 367 Y C 2.178 178.048 175.900 -0.049 0.000 1.166 367 Y CA 1.320 59.389 58.100 -0.052 0.000 1.181 367 Y CB -0.396 38.045 38.460 -0.032 0.000 0.976 367 Y HN -0.009 nan 8.280 nan 0.000 0.520 368 V N -0.720 119.251 119.914 0.094 0.000 2.302 368 V HA -0.093 4.025 4.120 -0.003 0.000 0.243 368 V C 1.881 177.974 176.094 -0.002 0.000 1.036 368 V CA 1.051 63.383 62.300 0.053 0.000 1.020 368 V CB -1.369 30.491 31.823 0.062 0.000 0.657 368 V HN 0.415 nan 8.190 nan 0.000 0.453 374 H N 1.125 120.072 119.070 -0.205 0.000 2.319 374 H HA -0.029 4.525 4.556 -0.003 0.000 0.299 374 H C 2.138 177.122 175.328 -0.574 0.000 1.092 374 H CA 1.174 56.967 56.048 -0.425 0.000 1.302 374 H CB -0.465 29.125 29.762 -0.288 0.000 1.373 374 H HN 0.114 nan 8.280 nan 0.000 0.497 375 L N 0.870 122.048 121.223 -0.075 0.000 2.042 375 L HA -0.158 4.180 4.340 -0.003 0.000 0.210 375 L C 2.445 179.307 176.870 -0.014 0.000 1.076 375 L CA 1.557 56.415 54.840 0.029 0.000 0.749 375 L CB -0.258 41.852 42.059 0.086 0.000 0.893 375 L HN 0.063 nan 8.230 nan 0.000 0.432 376 R N -1.888 118.602 120.500 -0.017 0.000 2.073 376 R HA -0.229 4.109 4.340 -0.003 0.000 0.234 376 R C 2.310 178.615 176.300 0.008 0.000 1.134 376 R CA 1.853 57.957 56.100 0.007 0.000 0.952 376 R CB -0.894 29.434 30.300 0.046 0.000 0.850 376 R HN 0.464 nan 8.270 nan 0.000 0.433 377 Y N 0.875 121.073 120.300 -0.169 0.000 2.151 377 Y HA -0.329 4.219 4.550 -0.003 0.000 0.284 377 Y C 1.780 177.613 175.900 -0.111 0.000 1.166 377 Y CA 1.516 59.513 58.100 -0.173 0.000 1.163 377 Y CB -0.371 37.942 38.460 -0.244 0.000 0.974 377 Y HN 0.007 nan 8.280 nan 0.000 0.511 378 Y N -0.069 120.147 120.300 -0.140 0.000 2.163 378 Y HA -0.199 4.349 4.550 -0.003 0.000 0.288 378 Y C 2.584 178.320 175.900 -0.274 0.000 1.136 378 Y CA 1.175 59.117 58.100 -0.263 0.000 1.147 378 Y CB -1.228 37.162 38.460 -0.117 0.000 0.987 378 Y HN 0.134 nan 8.280 nan 0.000 0.509 379 I N -0.109 120.394 120.570 -0.113 0.000 2.185 379 I HA -0.330 3.838 4.170 -0.003 0.000 0.246 379 I C 2.592 178.443 176.117 -0.443 0.000 1.088 379 I CA 1.765 62.807 61.300 -0.430 0.000 1.347 379 I CB -0.838 36.931 38.000 -0.385 0.000 1.041 379 I HN 0.314 nan 8.210 nan 0.000 0.415 380 G N 0.427 109.089 108.800 -0.230 0.000 2.422 380 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.218 380 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.218 380 G C 1.675 176.492 174.900 -0.138 0.000 1.140 380 G CA 0.343 45.350 45.100 -0.155 0.000 0.775 380 G HN 0.282 nan 8.290 nan 0.000 0.545 381 L N -0.208 120.916 121.223 -0.167 0.000 2.156 381 L HA 0.111 4.449 4.340 -0.003 0.000 0.208 381 L C 2.807 179.754 176.870 0.128 0.000 1.095 381 L CA 0.285 55.090 54.840 -0.058 0.000 0.770 381 L CB -0.248 41.670 42.059 -0.234 0.000 0.914 381 L HN 0.166 nan 8.230 nan 0.000 0.439 382 L N -0.555 120.684 121.223 0.028 0.000 2.017 382 L HA -0.204 4.134 4.340 -0.003 0.000 0.208 382 L C 2.900 179.876 176.870 0.177 0.000 1.073 382 L CA 1.256 56.199 54.840 0.172 0.000 0.745 382 L CB -0.742 41.349 42.059 0.053 0.000 0.894 382 L HN 0.243 nan 8.230 nan 0.000 0.432 383 A N 0.277 123.060 122.820 -0.062 0.000 1.892 383 A HA -0.312 4.006 4.320 -0.003 0.000 0.218 383 A C 2.369 179.853 177.584 -0.167 0.000 1.188 383 A CA 2.376 54.267 52.037 -0.242 0.000 0.631 383 A CB -0.573 18.162 19.000 -0.443 0.000 0.822 383 A HN 0.376 nan 8.150 nan 0.000 0.447 384 K N -1.221 119.156 120.400 -0.038 0.000 2.097 384 K HA -0.224 4.094 4.320 -0.003 0.000 0.206 384 K C 2.041 178.710 176.600 0.115 0.000 1.049 384 K CA 1.646 57.956 56.287 0.037 0.000 0.933 384 K CB -0.402 32.130 32.500 0.054 0.000 0.717 384 K HN 0.795 nan 8.250 nan 0.000 0.442 385 H N 0.201 119.293 119.070 0.036 0.000 2.321 385 H HA -0.098 4.456 4.556 -0.003 0.000 0.300 385 H C 2.082 177.490 175.328 0.135 0.000 1.087 385 H CA 1.567 57.587 56.048 -0.046 0.000 1.319 385 H CB 0.073 29.756 29.762 -0.131 0.000 1.379 385 H HN 0.162 nan 8.280 nan 0.000 0.501 386 L N 0.407 121.734 121.223 0.173 0.000 2.079 386 L HA -0.202 4.136 4.340 -0.003 0.000 0.210 386 L C 2.271 179.231 176.870 0.150 0.000 1.081 386 L CA 1.648 56.560 54.840 0.119 0.000 0.752 386 L CB -0.329 41.882 42.059 0.253 0.000 0.896 386 L HN 0.338 nan 8.230 nan 0.000 0.433 387 D N -0.848 119.676 120.400 0.207 0.000 2.219 387 D HA -0.137 4.501 4.640 -0.003 0.000 0.205 387 D C 2.141 178.469 176.300 0.047 0.000 0.970 387 D CA 0.593 54.697 54.000 0.174 0.000 0.851 387 D CB 0.243 41.156 40.800 0.188 0.000 0.943 387 D HN 0.001 nan 8.370 nan 0.000 0.488 388 V N 0.477 120.423 119.914 0.053 0.000 2.453 388 V HA -0.180 3.938 4.120 -0.003 0.000 0.247 388 V C 2.334 178.433 176.094 0.008 0.000 1.048 388 V CA 1.218 63.530 62.300 0.021 0.000 1.049 388 V CB -0.296 31.550 31.823 0.037 0.000 0.672 388 V HN 0.279 nan 8.190 nan 0.000 0.457 389 Q N -0.388 119.426 119.800 0.024 0.000 2.079 389 Q HA -0.107 4.231 4.340 -0.003 0.000 0.200 389 Q C 2.254 178.235 176.000 -0.031 0.000 0.974 389 Q CA 1.665 57.482 55.803 0.023 0.000 0.840 389 Q CB -0.324 28.445 28.738 0.052 0.000 0.898 389 Q HN 0.572 nan 8.270 nan 0.000 0.430 390 I N 0.909 121.408 120.570 -0.118 0.000 2.226 390 I HA -0.265 3.903 4.170 -0.003 0.000 0.245 390 I C 2.403 178.384 176.117 -0.228 0.000 1.100 390 I CA 1.041 62.139 61.300 -0.337 0.000 1.374 390 I CB -0.452 37.169 38.000 -0.631 0.000 1.057 390 I HN 0.069 nan 8.210 nan 0.000 0.413 391 A N 1.015 123.768 122.820 -0.112 0.000 1.940 391 A HA -0.164 4.154 4.320 -0.003 0.000 0.219 391 A C 2.309 179.930 177.584 0.062 0.000 1.176 391 A CA 1.402 53.425 52.037 -0.024 0.000 0.631 391 A CB -0.805 18.190 19.000 -0.008 0.000 0.814 391 A HN 0.390 nan 8.150 nan 0.000 0.446 392 L N -0.774 120.480 121.223 0.052 0.000 2.046 392 L HA -0.195 4.143 4.340 -0.003 0.000 0.208 392 L C 2.595 179.556 176.870 0.151 0.000 1.077 392 L CA 1.191 56.108 54.840 0.130 0.000 0.747 392 L CB -0.677 41.432 42.059 0.083 0.000 0.896 392 L HN 0.381 nan 8.230 nan 0.000 0.432 393 L N -0.211 121.072 121.223 0.100 0.000 2.046 393 L HA -0.185 4.153 4.340 -0.003 0.000 0.208 393 L C 2.764 179.738 176.870 0.173 0.000 1.077 393 L CA 1.293 56.220 54.840 0.145 0.000 0.747 393 L CB -0.664 41.498 42.059 0.172 0.000 0.896 393 L HN 0.244 nan 8.230 nan 0.000 0.432 394 A N -1.304 121.605 122.820 0.148 0.000 2.067 394 A HA 0.023 4.341 4.320 -0.003 0.000 0.217 394 A C 1.166 178.831 177.584 0.134 0.000 1.156 394 A CA 0.422 52.566 52.037 0.178 0.000 0.683 394 A CB -0.111 18.985 19.000 0.160 0.000 0.808 394 A HN 0.321 nan 8.150 nan 0.000 0.455 395 S N 0.926 116.710 115.700 0.140 0.000 2.448 395 S HA 0.395 4.863 4.470 -0.003 0.000 0.320 395 S C -2.214 172.428 174.600 0.070 0.000 1.071 395 S CA -1.000 57.270 58.200 0.116 0.000 1.113 395 S CB 1.379 64.702 63.200 0.205 0.000 0.972 395 S HN 0.109 nan 8.310 nan 0.000 0.465 396 P HA -0.104 nan 4.420 nan 0.000 0.223 396 P C 0.744 178.005 177.300 -0.065 0.000 1.144 396 P CA 0.912 64.016 63.100 0.007 0.000 0.783 396 P CB 0.166 31.869 31.700 0.005 0.000 0.771 397 E N -2.055 118.008 120.200 -0.229 0.000 2.268 397 E HA -0.072 4.276 4.350 -0.003 0.000 0.195 397 E C 0.794 177.085 176.600 -0.516 0.000 0.995 397 E CA 1.086 57.187 56.400 -0.499 0.000 0.836 397 E CB -0.445 28.697 29.700 -0.930 0.000 0.763 397 E HN 0.363 nan 8.360 nan 0.000 0.491 398 F N -1.659 118.327 119.950 0.060 0.000 2.817 398 F HA 0.184 4.709 4.527 -0.003 0.000 0.333 398 F C 1.657 177.493 175.800 0.059 0.000 1.085 398 F CA 0.068 58.101 58.000 0.055 0.000 1.170 398 F CB 0.113 39.138 39.000 0.042 0.000 1.066 398 F HN -0.073 nan 8.300 nan 0.000 0.564 399 S N -0.119 115.695 115.700 0.189 0.000 2.603 399 S HA -0.050 4.418 4.470 -0.003 0.000 0.220 399 S C 0.930 175.600 174.600 0.116 0.000 0.967 399 S CA 0.409 58.700 58.200 0.151 0.000 0.920 399 S CB -0.917 62.362 63.200 0.133 0.000 0.773 399 S HN 0.542 nan 8.310 nan 0.000 0.529 400 N N 0.701 119.461 118.700 0.099 0.000 2.738 400 N HA -0.199 4.539 4.740 -0.003 0.000 0.249 400 N C 0.655 176.192 175.510 0.045 0.000 1.047 400 N CA 0.347 53.431 53.050 0.057 0.000 0.707 400 N CB -1.498 37.024 38.487 0.059 0.000 0.937 400 N HN 1.102 nan 8.380 nan 0.000 0.545 401 G N -0.735 108.098 108.800 0.056 0.000 2.144 401 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.218 401 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.218 401 G C 0.028 174.978 174.900 0.083 0.000 0.988 401 G CA 0.268 45.404 45.100 0.060 0.000 0.659 401 G HN 0.360 nan 8.290 nan 0.000 0.522 402 L N 0.648 121.928 121.223 0.095 0.000 2.421 402 L HA 0.521 4.859 4.340 -0.003 0.000 0.263 402 L C -1.640 175.289 176.870 0.099 0.000 1.122 402 L CA -2.269 52.639 54.840 0.113 0.000 0.804 402 L CB 0.773 42.908 42.059 0.127 0.000 1.150 402 L HN -0.094 nan 8.230 nan 0.000 0.457 403 P HA 0.166 nan 4.420 nan 0.000 0.274 403 P C -2.558 174.779 177.300 0.062 0.000 1.231 403 P CA -1.372 61.769 63.100 0.068 0.000 0.790 403 P CB -0.201 31.530 31.700 0.051 0.000 0.951 404 P HA -0.063 nan 4.420 nan 0.000 0.265 404 P C -0.046 177.285 177.300 0.051 0.000 1.193 404 P CA 0.634 63.761 63.100 0.046 0.000 0.765 404 P CB 0.076 31.790 31.700 0.023 0.000 0.823 405 S N 1.055 116.809 115.700 0.090 0.000 3.319 405 S HA -0.219 4.250 4.470 -0.003 0.000 0.319 405 S C 0.796 175.450 174.600 0.091 0.000 1.236 405 S CA 0.974 59.246 58.200 0.121 0.000 0.964 405 S CB -2.060 61.183 63.200 0.072 0.000 1.040 405 S HN 0.672 nan 8.310 nan 0.000 0.620 406 L N -2.533 118.744 121.223 0.089 0.000 3.634 406 L HA -0.237 4.101 4.340 -0.003 0.000 0.423 406 L C 0.509 177.365 176.870 -0.025 0.000 1.253 406 L CA 0.583 55.457 54.840 0.056 0.000 0.885 406 L CB -1.906 40.199 42.059 0.077 0.000 1.789 406 L HN 0.586 nan 8.230 nan 0.000 0.904 407 L N -1.961 119.238 121.223 -0.040 0.000 2.483 407 L HA 0.536 4.875 4.340 -0.003 0.000 0.275 407 L C 1.367 178.157 176.870 -0.134 0.000 1.220 407 L CA 1.075 55.850 54.840 -0.108 0.000 0.833 407 L CB 0.524 42.512 42.059 -0.118 0.000 1.102 407 L HN 0.072 nan 8.230 nan 0.000 0.490 408 G N 1.256 109.919 108.800 -0.228 0.000 2.564 408 G HA2 -0.077 3.881 3.960 -0.003 0.000 0.212 408 G HA3 -0.077 3.881 3.960 -0.003 0.000 0.212 408 G C 0.287 174.826 174.900 -0.603 0.000 1.199 408 G CA 0.262 45.202 45.100 -0.267 0.000 0.832 408 G HN 0.737 nan 8.290 nan 0.000 0.565 409 N N 0.944 119.033 118.700 -1.018 0.000 2.558 409 N HA 0.177 4.915 4.740 -0.003 0.000 0.233 409 N C 1.325 176.449 175.510 -0.644 0.000 1.038 409 N CA -0.489 51.706 53.050 -1.424 0.000 0.934 409 N CB 0.958 38.274 38.487 -1.952 0.000 1.175 409 N HN 0.314 nan 8.380 nan 0.000 0.512 410 R N 1.792 122.053 120.500 -0.397 0.000 2.307 410 R HA 0.080 4.418 4.340 -0.003 0.000 0.199 410 R C 0.719 176.933 176.300 -0.142 0.000 1.000 410 R CA 0.860 56.841 56.100 -0.199 0.000 1.023 410 R CB -0.082 30.161 30.300 -0.095 0.000 0.908 410 R HN 0.440 nan 8.270 nan 0.000 0.473 411 E N 1.173 121.281 120.200 -0.154 0.000 2.274 411 E HA -0.068 4.280 4.350 -0.003 0.000 0.194 411 E C 0.581 177.122 176.600 -0.098 0.000 0.996 411 E CA 0.425 56.778 56.400 -0.079 0.000 0.840 411 E CB 0.099 29.788 29.700 -0.018 0.000 0.772 411 E HN 0.148 nan 8.360 nan 0.000 0.491 412 R N 1.659 122.059 120.500 -0.167 0.000 2.233 412 R HA 0.094 4.432 4.340 -0.003 0.000 0.334 412 R C 0.301 176.520 176.300 -0.135 0.000 1.037 412 R CA -0.276 55.736 56.100 -0.146 0.000 0.920 412 R CB 0.296 30.482 30.300 -0.190 0.000 1.137 412 R HN -0.134 nan 8.270 nan 0.000 0.492 413 K N 2.257 122.602 120.400 -0.092 0.000 2.280 413 K HA -0.074 4.244 4.320 -0.003 0.000 0.202 413 K C 1.712 178.266 176.600 -0.077 0.000 1.047 413 K CA 1.200 57.440 56.287 -0.078 0.000 0.942 413 K CB -0.087 32.382 32.500 -0.053 0.000 0.739 413 K HN 0.558 nan 8.250 nan 0.000 0.457 414 V N -0.422 119.444 119.914 -0.080 0.000 2.913 414 V HA -0.084 4.034 4.120 -0.003 0.000 0.260 414 V C 0.891 176.932 176.094 -0.090 0.000 1.098 414 V CA 0.317 62.573 62.300 -0.074 0.000 1.121 414 V CB -0.636 31.148 31.823 -0.064 0.000 0.714 414 V HN 0.081 nan 8.190 nan 0.000 0.487 418 L N 1.388 122.539 121.223 -0.119 0.000 2.857 418 L HA 0.331 4.669 4.340 -0.003 0.000 0.249 418 L C 2.181 179.068 176.870 0.029 0.000 1.172 418 L CA 0.125 54.864 54.840 -0.168 0.000 0.980 418 L CB 0.617 42.373 42.059 -0.505 0.000 1.299 418 L HN 0.489 nan 8.230 nan 0.000 0.535 419 K N 1.588 122.010 120.400 0.036 0.000 2.059 419 K HA -0.195 4.123 4.320 -0.003 0.000 0.212 419 K C 1.975 178.619 176.600 0.072 0.000 1.050 419 K CA 2.052 58.382 56.287 0.071 0.000 0.927 419 K CB -0.168 32.349 32.500 0.028 0.000 0.714 419 K HN 0.349 nan 8.250 nan 0.000 0.447 420 G N 0.892 109.707 108.800 0.025 0.000 2.408 420 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.217 420 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.217 420 G C 1.387 176.318 174.900 0.050 0.000 1.150 420 G CA 0.705 45.818 45.100 0.021 0.000 0.776 420 G HN 0.290 nan 8.290 nan 0.000 0.542 421 L N 0.500 121.751 121.223 0.046 0.000 2.017 421 L HA -0.042 4.296 4.340 -0.003 0.000 0.208 421 L C 2.835 179.880 176.870 0.292 0.000 1.073 421 L CA 2.521 57.420 54.840 0.098 0.000 0.745 421 L CB -0.810 41.215 42.059 -0.056 0.000 0.894 421 L HN 0.409 nan 8.230 nan 0.000 0.432 422 Q N -0.351 119.721 119.800 0.453 0.000 2.062 422 Q HA -0.274 4.064 4.340 -0.003 0.000 0.209 422 Q C 2.244 178.318 176.000 0.124 0.000 0.996 422 Q CA 2.975 58.930 55.803 0.254 0.000 0.859 422 Q CB -0.339 28.525 28.738 0.210 0.000 0.920 422 Q HN 0.661 nan 8.270 nan 0.000 0.415 423 I N 0.127 120.762 120.570 0.108 0.000 2.208 423 I HA -0.353 3.815 4.170 -0.003 0.000 0.245 423 I C 2.792 178.957 176.117 0.080 0.000 1.097 423 I CA 0.990 62.336 61.300 0.077 0.000 1.363 423 I CB -0.570 37.464 38.000 0.057 0.000 1.051 423 I HN 0.501 nan 8.210 nan 0.000 0.413 424 C N 1.421 120.770 119.300 0.082 0.000 2.411 424 C HA -0.092 4.366 4.460 -0.003 0.000 0.279 424 C C 2.893 177.949 174.990 0.109 0.000 1.288 424 C CA 1.228 60.294 59.018 0.081 0.000 1.764 424 C CB -1.666 26.111 27.740 0.063 0.000 1.974 424 C HN 0.648 nan 8.230 nan 0.000 0.498 425 G N -0.286 108.581 108.800 0.112 0.000 2.430 425 G HA2 -0.122 3.837 3.960 -0.003 0.000 0.216 425 G HA3 -0.122 3.837 3.960 -0.003 0.000 0.216 425 G C 1.427 176.479 174.900 0.253 0.000 1.146 425 G CA 0.675 45.864 45.100 0.149 0.000 0.793 425 G HN 0.760 nan 8.290 nan 0.000 0.537 426 N N 0.499 119.290 118.700 0.151 0.000 2.512 426 N HA -0.059 4.680 4.740 -0.003 0.000 0.183 426 N C 2.169 177.747 175.510 0.113 0.000 1.073 426 N CA 0.979 54.103 53.050 0.123 0.000 0.911 426 N CB 0.114 38.648 38.487 0.079 0.000 0.964 426 N HN 0.454 nan 8.380 nan 0.000 0.447 427 S N -0.332 115.440 115.700 0.121 0.000 2.497 427 S HA 0.193 4.661 4.470 -0.003 0.000 0.218 427 S C 0.809 175.481 174.600 0.121 0.000 1.023 427 S CA -0.345 57.913 58.200 0.096 0.000 0.913 427 S CB 0.229 63.474 63.200 0.076 0.000 0.800 427 S HN 0.057 nan 8.310 nan 0.000 0.505 431 L N 0.274 121.556 121.223 0.099 0.000 2.093 431 L HA 0.058 4.396 4.340 -0.003 0.000 0.208 431 L C 1.937 178.972 176.870 0.276 0.000 1.085 431 L CA 1.663 56.574 54.840 0.120 0.000 0.755 431 L CB -0.690 41.446 42.059 0.128 0.000 0.904 431 L HN 0.040 nan 8.230 nan 0.000 0.435 432 L N -0.992 120.372 121.223 0.235 0.000 2.046 432 L HA -0.206 4.132 4.340 -0.003 0.000 0.208 432 L C 2.569 179.543 176.870 0.173 0.000 1.077 432 L CA 1.790 56.764 54.840 0.223 0.000 0.747 432 L CB -1.119 40.982 42.059 0.070 0.000 0.896 432 L HN 0.506 nan 8.230 nan 0.000 0.432 433 T N -2.450 112.174 114.554 0.118 0.000 2.777 433 T HA -0.263 4.085 4.350 -0.003 0.000 0.266 433 T C 1.773 176.553 174.700 0.134 0.000 1.040 433 T CA 1.068 63.226 62.100 0.097 0.000 1.141 433 T CB -0.742 68.168 68.868 0.069 0.000 0.868 433 T HN 0.256 nan 8.240 nan 0.000 0.444 434 F N 1.471 121.418 119.950 -0.005 0.000 2.065 434 F HA -0.124 4.401 4.527 -0.003 0.000 0.298 434 F C 2.052 177.806 175.800 -0.077 0.000 1.112 434 F CA 1.321 59.275 58.000 -0.076 0.000 1.212 434 F CB -0.602 38.291 39.000 -0.178 0.000 0.975 434 F HN 0.098 nan 8.300 nan 0.000 0.476 435 Y N 0.548 120.986 120.300 0.229 0.000 2.483 435 Y HA -0.045 4.504 4.550 -0.003 0.000 0.291 435 Y C 2.567 178.462 175.900 -0.009 0.000 1.143 435 Y CA 1.034 59.186 58.100 0.086 0.000 1.289 435 Y CB -1.249 37.298 38.460 0.146 0.000 0.983 435 Y HN 0.174 nan 8.280 nan 0.000 0.556 436 G N -0.453 108.428 108.800 0.136 0.000 2.679 436 G HA2 -0.151 3.807 3.960 -0.003 0.000 0.212 436 G HA3 -0.151 3.807 3.960 -0.003 0.000 0.212 436 G C 0.754 175.689 174.900 0.059 0.000 1.137 436 G CA -0.134 45.033 45.100 0.111 0.000 0.787 436 G HN 0.191 nan 8.290 nan 0.000 0.534 437 N N 0.944 119.608 118.700 -0.059 0.000 2.344 437 N HA 0.073 4.811 4.740 -0.003 0.000 0.236 437 N C 0.659 176.120 175.510 -0.081 0.000 1.279 437 N CA 0.616 53.593 53.050 -0.122 0.000 0.882 437 N CB 0.896 39.206 38.487 -0.295 0.000 1.110 437 N HN 0.331 nan 8.380 nan 0.000 0.436 438 S N 0.093 115.743 115.700 -0.084 0.000 2.687 438 S HA 0.524 4.992 4.470 -0.003 0.000 0.283 438 S C 0.846 175.418 174.600 -0.047 0.000 1.170 438 S CA -0.748 57.414 58.200 -0.063 0.000 1.008 438 S CB 1.732 64.887 63.200 -0.075 0.000 1.026 438 S HN 0.638 nan 8.310 nan 0.000 0.541 439 I N -0.665 119.890 120.570 -0.025 0.000 4.774 439 I HA 0.238 4.407 4.170 -0.003 0.000 0.330 439 I C 2.079 178.216 176.117 0.033 0.000 1.287 439 I CA 0.216 61.518 61.300 0.004 0.000 1.311 439 I CB -0.152 37.864 38.000 0.025 0.000 1.315 439 I HN 0.820 nan 8.210 nan 0.000 0.459 440 A N 1.141 123.971 122.820 0.016 0.000 2.019 440 A HA -0.232 4.086 4.320 -0.003 0.000 0.219 440 A C 1.753 179.438 177.584 0.169 0.000 1.164 440 A CA 1.937 54.003 52.037 0.048 0.000 0.644 440 A CB -0.551 18.425 19.000 -0.040 0.000 0.805 440 A HN 0.652 nan 8.150 nan 0.000 0.449 441 D N -0.607 119.853 120.400 0.100 0.000 2.347 441 D HA -0.109 4.529 4.640 -0.003 0.000 0.215 441 D C 1.406 177.721 176.300 0.024 0.000 0.976 441 D CA 0.482 54.545 54.000 0.105 0.000 0.884 441 D CB -0.413 40.396 40.800 0.016 0.000 0.915 441 D HN 0.475 nan 8.370 nan 0.000 0.526 442 R N 0.256 120.780 120.500 0.040 0.000 2.388 442 R HA 0.158 4.496 4.340 -0.003 0.000 0.247 442 R C 0.145 176.434 176.300 -0.018 0.000 0.931 442 R CA -0.504 55.580 56.100 -0.028 0.000 1.082 442 R CB -0.277 30.014 30.300 -0.015 0.000 1.135 442 R HN 0.218 nan 8.270 nan 0.000 0.525 443 F N 1.929 121.859 119.950 -0.033 0.000 2.602 443 F HA 0.217 4.742 4.527 -0.003 0.000 0.367 443 F C -2.130 173.635 175.800 -0.059 0.000 1.126 443 F CA -2.801 55.172 58.000 -0.045 0.000 1.321 443 F CB -0.251 38.724 39.000 -0.041 0.000 1.094 443 F HN -0.148 nan 8.300 nan 0.000 0.594 444 P HA 0.162 nan 4.420 nan 0.000 0.287 444 P C 0.256 177.468 177.300 -0.146 0.000 1.281 444 P CA -0.447 62.530 63.100 -0.205 0.000 0.781 444 P CB 1.445 32.901 31.700 -0.406 0.000 0.903 445 T N -1.894 112.601 114.554 -0.098 0.000 3.081 445 T HA -0.079 4.269 4.350 -0.003 0.000 0.255 445 T C 1.286 176.026 174.700 0.068 0.000 1.113 445 T CA 0.511 62.649 62.100 0.064 0.000 1.082 445 T CB -0.820 68.091 68.868 0.071 0.000 0.939 445 T HN 0.571 nan 8.240 nan 0.000 0.506 446 H N 0.730 119.767 119.070 -0.055 0.000 2.536 446 H HA 0.609 5.163 4.556 -0.003 0.000 0.276 446 H C 0.571 175.626 175.328 -0.455 0.000 1.019 446 H CA -0.210 55.598 56.048 -0.399 0.000 1.159 446 H CB -0.606 28.885 29.762 -0.451 0.000 1.373 446 H HN 0.447 nan 8.280 nan 0.000 0.584 447 A N 1.868 124.460 122.820 -0.380 0.000 2.462 447 A HA 0.032 4.350 4.320 -0.003 0.000 0.243 447 A C 0.753 178.254 177.584 -0.139 0.000 1.076 447 A CA -0.038 51.837 52.037 -0.270 0.000 0.773 447 A CB 0.073 18.971 19.000 -0.170 0.000 1.010 447 A HN 0.603 nan 8.150 nan 0.000 0.493 448 E N 1.693 121.837 120.200 -0.092 0.000 2.216 448 E HA -0.267 4.081 4.350 -0.003 0.000 0.162 448 E C -0.089 176.508 176.600 -0.005 0.000 1.642 448 E CA 1.292 57.677 56.400 -0.026 0.000 0.599 448 E CB -1.092 28.617 29.700 0.015 0.000 1.045 448 E HN 0.905 nan 8.360 nan 0.000 0.308 449 Q N 0.128 119.905 119.800 -0.037 0.000 2.465 449 Q HA -0.267 4.071 4.340 -0.003 0.000 0.248 449 Q C -0.044 176.129 176.000 0.288 0.000 0.819 449 Q CA 0.922 56.790 55.803 0.108 0.000 1.219 449 Q CB -1.726 27.087 28.738 0.125 0.000 1.472 449 Q HN 0.745 nan 8.270 nan 0.000 0.630 450 F N -3.305 116.691 119.950 0.076 0.000 2.794 450 F HA -0.327 4.198 4.527 -0.003 0.000 0.335 450 F C 1.220 177.057 175.800 0.060 0.000 0.653 450 F CA 1.162 59.207 58.000 0.075 0.000 1.266 450 F CB -1.952 37.091 39.000 0.072 0.000 1.666 450 F HN 0.314 nan 8.300 nan 0.000 0.314 451 N N 0.975 119.778 118.700 0.171 0.000 2.250 451 N HA -0.077 4.661 4.740 -0.003 0.000 0.181 451 N C 0.806 176.371 175.510 0.092 0.000 1.017 451 N CA 1.500 54.623 53.050 0.121 0.000 0.866 451 N CB 0.002 38.545 38.487 0.093 0.000 0.985 451 N HN 0.513 nan 8.380 nan 0.000 0.429 452 Q N 0.633 120.473 119.800 0.066 0.000 3.135 452 Q HA 0.109 4.447 4.340 -0.003 0.000 0.344 452 Q C 0.029 176.071 176.000 0.070 0.000 1.321 452 Q CA -0.368 55.467 55.803 0.053 0.000 1.050 452 Q CB -0.020 28.731 28.738 0.021 0.000 1.498 452 Q HN 0.487 nan 8.270 nan 0.000 0.503 453 N N 0.950 119.716 118.700 0.110 0.000 2.409 453 N HA -0.076 4.662 4.740 -0.003 0.000 0.179 453 N C 0.678 176.331 175.510 0.238 0.000 1.032 453 N CA 0.509 53.660 53.050 0.169 0.000 0.898 453 N CB -0.001 38.596 38.487 0.183 0.000 0.971 453 N HN 0.500 nan 8.380 nan 0.000 0.441 454 I N -1.868 118.759 120.570 0.094 0.000 2.530 454 I HA 0.616 4.784 4.170 -0.003 0.000 0.297 454 I C -1.340 174.626 176.117 -0.252 0.000 1.011 454 I CA -1.156 60.050 61.300 -0.157 0.000 1.107 454 I CB 1.988 39.830 38.000 -0.263 0.000 1.285 454 I HN 0.031 nan 8.210 nan 0.000 0.436 455 N N 1.782 120.162 118.700 -0.534 0.000 2.708 455 N HA 0.347 5.085 4.740 -0.003 0.000 0.257 455 N C -0.187 175.118 175.510 -0.342 0.000 1.373 455 N CA -0.320 52.571 53.050 -0.264 0.000 0.843 455 N CB 1.666 40.121 38.487 -0.054 0.000 1.503 455 N HN 0.588 nan 8.380 nan 0.000 0.504 456 S N -1.428 114.183 115.700 -0.149 0.000 2.486 456 S HA -0.042 4.426 4.470 -0.003 0.000 0.220 456 S C 0.275 174.858 174.600 -0.028 0.000 1.011 456 S CA 0.092 58.220 58.200 -0.120 0.000 0.921 456 S CB -0.488 62.668 63.200 -0.072 0.000 0.785 456 S HN 0.560 nan 8.310 nan 0.000 0.517 457 Q N -0.038 119.780 119.800 0.030 0.000 2.450 457 Q HA -0.191 4.147 4.340 -0.003 0.000 0.255 457 Q C 1.106 177.156 176.000 0.084 0.000 1.003 457 Q CA 0.907 56.757 55.803 0.077 0.000 1.097 457 Q CB -2.396 26.393 28.738 0.086 0.000 1.544 457 Q HN 0.748 nan 8.270 nan 0.000 0.531 458 G N -0.363 108.483 108.800 0.076 0.000 2.422 458 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.218 458 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.218 458 G C 0.974 175.948 174.900 0.123 0.000 1.146 458 G CA 0.985 46.131 45.100 0.076 0.000 0.769 458 G HN 0.486 nan 8.290 nan 0.000 0.547 459 Y N 2.365 122.690 120.300 0.042 0.000 2.163 459 Y HA -0.171 4.377 4.550 -0.004 0.000 0.288 459 Y C 3.243 179.184 175.900 0.069 0.000 1.136 459 Y CA 2.358 60.491 58.100 0.055 0.000 1.147 459 Y CB -0.430 38.069 38.460 0.066 0.000 0.987 459 Y HN 0.283 nan 8.280 nan 0.000 0.509 460 T N -3.530 111.126 114.554 0.169 0.000 2.904 460 T HA -0.139 4.209 4.350 -0.003 0.000 0.267 460 T C 2.190 176.915 174.700 0.042 0.000 1.059 460 T CA 1.159 63.320 62.100 0.102 0.000 1.137 460 T CB -0.836 68.143 68.868 0.185 0.000 0.879 460 T HN 0.272 nan 8.240 nan 0.000 0.467 461 S N 1.374 117.100 115.700 0.043 0.000 2.370 461 S HA -0.030 4.439 4.470 -0.003 0.000 0.226 461 S C 2.403 176.995 174.600 -0.013 0.000 1.033 461 S CA 1.301 59.513 58.200 0.019 0.000 1.011 461 S CB -0.871 62.335 63.200 0.010 0.000 0.852 461 S HN 0.740 nan 8.310 nan 0.000 0.457 462 A N 0.704 123.499 122.820 -0.041 0.000 1.872 462 A HA -0.053 4.265 4.320 -0.003 0.000 0.214 462 A C 2.441 179.959 177.584 -0.110 0.000 1.187 462 A CA 2.203 54.198 52.037 -0.070 0.000 0.614 462 A CB -1.562 17.390 19.000 -0.080 0.000 0.826 462 A HN 0.736 nan 8.150 nan 0.000 0.442 463 T N -1.229 113.221 114.554 -0.173 0.000 2.788 463 T HA -0.095 4.253 4.350 -0.003 0.000 0.268 463 T C 1.840 176.487 174.700 -0.089 0.000 1.044 463 T CA 1.480 63.486 62.100 -0.158 0.000 1.139 463 T CB -0.641 68.104 68.868 -0.204 0.000 0.867 463 T HN 0.257 nan 8.240 nan 0.000 0.454 464 L N 1.140 122.338 121.223 -0.042 0.000 2.042 464 L HA -0.023 4.315 4.340 -0.003 0.000 0.210 464 L C 3.356 180.161 176.870 -0.108 0.000 1.076 464 L CA 1.322 56.137 54.840 -0.041 0.000 0.749 464 L CB -0.814 41.288 42.059 0.071 0.000 0.893 464 L HN 0.411 nan 8.230 nan 0.000 0.432 465 A N 0.161 122.945 122.820 -0.061 0.000 1.902 465 A HA -0.272 4.046 4.320 -0.003 0.000 0.217 465 A C 2.332 179.880 177.584 -0.059 0.000 1.181 465 A CA 1.947 53.956 52.037 -0.048 0.000 0.623 465 A CB -0.517 18.472 19.000 -0.018 0.000 0.818 465 A HN 0.319 nan 8.150 nan 0.000 0.443 466 R N 0.156 120.618 120.500 -0.064 0.000 2.091 466 R HA -0.166 4.172 4.340 -0.003 0.000 0.238 466 R C 2.140 178.392 176.300 -0.080 0.000 1.136 466 R CA 2.134 58.202 56.100 -0.054 0.000 0.959 466 R CB -0.636 29.627 30.300 -0.061 0.000 0.856 466 R HN 0.448 nan 8.270 nan 0.000 0.437 467 R N 0.062 120.471 120.500 -0.151 0.000 2.080 467 R HA 0.003 4.341 4.340 -0.003 0.000 0.236 467 R C 2.165 178.316 176.300 -0.248 0.000 1.137 467 R CA 2.360 58.319 56.100 -0.236 0.000 0.943 467 R CB -0.930 29.123 30.300 -0.412 0.000 0.846 467 R HN 0.270 nan 8.270 nan 0.000 0.431 468 S N -0.547 114.982 115.700 -0.286 0.000 2.374 468 S HA -0.136 4.332 4.470 -0.003 0.000 0.227 468 S C 1.888 176.511 174.600 0.039 0.000 1.037 468 S CA 1.476 59.597 58.200 -0.132 0.000 1.024 468 S CB -0.305 62.850 63.200 -0.076 0.000 0.861 468 S HN 0.195 nan 8.310 nan 0.000 0.456 469 V N 2.106 122.048 119.914 0.047 0.000 2.358 469 V HA -0.145 3.973 4.120 -0.003 0.000 0.246 469 V C 2.014 178.185 176.094 0.129 0.000 1.047 469 V CA 1.696 64.078 62.300 0.137 0.000 1.035 469 V CB -0.719 31.169 31.823 0.107 0.000 0.658 469 V HN 0.362 nan 8.190 nan 0.000 0.452 470 D N 0.210 120.648 120.400 0.063 0.000 2.149 470 D HA -0.148 4.490 4.640 -0.003 0.000 0.198 470 D C 1.995 178.347 176.300 0.086 0.000 0.990 470 D CA 1.489 55.523 54.000 0.057 0.000 0.839 470 D CB -0.159 40.654 40.800 0.022 0.000 0.948 470 D HN 0.422 nan 8.370 nan 0.000 0.460 471 I N -0.367 120.266 120.570 0.105 0.000 2.406 471 I HA -0.168 4.000 4.170 -0.003 0.000 0.249 471 I C 2.066 178.338 176.117 0.257 0.000 1.122 471 I CA 0.267 61.662 61.300 0.159 0.000 1.431 471 I CB -0.119 37.976 38.000 0.158 0.000 1.087 471 I HN -0.133 nan 8.210 nan 0.000 0.424 472 F N 2.047 122.059 119.950 0.103 0.000 2.269 472 F HA -0.211 4.314 4.527 -0.003 0.000 0.301 472 F C 2.473 178.369 175.800 0.161 0.000 1.082 472 F CA 1.544 59.629 58.000 0.141 0.000 1.360 472 F CB -0.441 38.613 39.000 0.091 0.000 1.041 472 F HN 0.089 nan 8.300 nan 0.000 0.512 473 Q N -0.085 119.744 119.800 0.048 0.000 2.050 473 Q HA -0.232 4.106 4.340 -0.003 0.000 0.202 473 Q C 1.950 177.932 176.000 -0.030 0.000 0.980 473 Q CA 2.056 57.835 55.803 -0.040 0.000 0.840 473 Q CB -0.409 28.340 28.738 0.020 0.000 0.898 473 Q HN 0.564 nan 8.270 nan 0.000 0.424 474 N N -0.508 118.216 118.700 0.039 0.000 2.120 474 N HA -0.200 4.538 4.740 -0.003 0.000 0.188 474 N C 1.574 177.100 175.510 0.027 0.000 1.024 474 N CA 0.930 54.004 53.050 0.040 0.000 0.852 474 N CB -0.178 38.355 38.487 0.076 0.000 1.003 474 N HN 0.213 nan 8.380 nan 0.000 0.424 475 Y N 1.632 121.934 120.300 0.003 0.000 2.128 475 Y HA -0.229 4.319 4.550 -0.003 0.000 0.284 475 Y C 2.135 177.981 175.900 -0.090 0.000 1.154 475 Y CA 1.264 59.372 58.100 0.013 0.000 1.149 475 Y CB -0.358 38.186 38.460 0.140 0.000 0.976 475 Y HN -0.162 nan 8.280 nan 0.000 0.505 476 V N 0.138 119.955 119.914 -0.162 0.000 2.427 476 V HA -0.297 3.821 4.120 -0.003 0.000 0.248 476 V C 2.616 178.607 176.094 -0.172 0.000 1.051 476 V CA 1.500 63.658 62.300 -0.236 0.000 1.048 476 V CB -1.487 30.093 31.823 -0.406 0.000 0.666 476 V HN 0.572 nan 8.190 nan 0.000 0.456 477 A N 0.249 122.990 122.820 -0.131 0.000 1.892 477 A HA -0.228 4.090 4.320 -0.003 0.000 0.218 477 A C 2.179 179.724 177.584 -0.065 0.000 1.188 477 A CA 2.164 54.154 52.037 -0.077 0.000 0.631 477 A CB -0.562 18.413 19.000 -0.042 0.000 0.822 477 A HN 0.516 nan 8.150 nan 0.000 0.447 478 I N -0.451 120.048 120.570 -0.118 0.000 2.226 478 I HA -0.266 3.902 4.170 -0.003 0.000 0.245 478 I C 2.948 179.061 176.117 -0.006 0.000 1.100 478 I CA 1.048 62.303 61.300 -0.075 0.000 1.374 478 I CB -0.402 37.495 38.000 -0.172 0.000 1.057 478 I HN 0.370 nan 8.210 nan 0.000 0.413 479 A N 0.864 123.583 122.820 -0.167 0.000 1.972 479 A HA -0.045 4.274 4.320 -0.003 0.000 0.219 479 A C 1.546 179.147 177.584 0.029 0.000 1.169 479 A CA 0.809 52.805 52.037 -0.068 0.000 0.635 479 A CB -0.644 18.280 19.000 -0.126 0.000 0.810 479 A HN 0.254 nan 8.150 nan 0.000 0.446 483 G N 0.981 109.928 108.800 0.244 0.000 2.553 483 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.218 483 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.218 483 G C 1.559 176.570 174.900 0.185 0.000 1.195 483 G CA 2.091 47.294 45.100 0.172 0.000 0.779 483 G HN 0.226 nan 8.290 nan 0.000 0.577 484 V N 0.960 120.977 119.914 0.171 0.000 2.252 484 V HA -0.287 3.831 4.120 -0.003 0.000 0.249 484 V C 2.779 179.042 176.094 0.282 0.000 1.056 484 V CA 2.548 64.974 62.300 0.210 0.000 1.022 484 V CB -0.744 31.022 31.823 -0.094 0.000 0.641 484 V HN 0.525 nan 8.190 nan 0.000 0.445 485 Q N 0.607 120.582 119.800 0.293 0.000 2.124 485 Q HA -0.142 4.196 4.340 -0.003 0.000 0.202 485 Q C 2.042 178.174 176.000 0.219 0.000 0.977 485 Q CA 2.240 58.207 55.803 0.274 0.000 0.850 485 Q CB -0.550 28.274 28.738 0.143 0.000 0.901 485 Q HN 0.601 nan 8.270 nan 0.000 0.429 486 A N 0.013 122.957 122.820 0.208 0.000 1.873 486 A HA -0.102 4.216 4.320 -0.003 0.000 0.215 486 A C 2.252 179.945 177.584 0.182 0.000 1.186 486 A CA 1.845 53.999 52.037 0.194 0.000 0.616 486 A CB -1.232 17.890 19.000 0.203 0.000 0.823 486 A HN 0.543 nan 8.150 nan 0.000 0.442 487 V N -1.285 118.733 119.914 0.173 0.000 2.343 487 V HA -0.256 3.863 4.120 -0.003 0.000 0.247 487 V C 1.816 177.999 176.094 0.148 0.000 1.051 487 V CA 2.564 64.936 62.300 0.121 0.000 1.036 487 V CB -1.162 30.692 31.823 0.052 0.000 0.654 487 V HN 0.393 nan 8.190 nan 0.000 0.451 488 D N 0.814 121.357 120.400 0.238 0.000 2.133 488 D HA -0.143 4.495 4.640 -0.003 0.000 0.195 488 D C 2.106 178.636 176.300 0.384 0.000 0.997 488 D CA 2.045 56.242 54.000 0.327 0.000 0.840 488 D CB -0.362 40.669 40.800 0.384 0.000 0.947 488 D HN 0.492 nan 8.370 nan 0.000 0.452 489 L N -0.170 121.249 121.223 0.327 0.000 2.313 489 L HA -0.028 4.310 4.340 -0.003 0.000 0.214 489 L C 2.346 179.375 176.870 0.267 0.000 1.119 489 L CA 0.369 55.419 54.840 0.351 0.000 0.809 489 L CB -0.051 42.160 42.059 0.253 0.000 0.933 489 L HN -0.059 nan 8.230 nan 0.000 0.449 490 R N 0.045 120.655 120.500 0.183 0.000 2.093 490 R HA -0.075 4.263 4.340 -0.003 0.000 0.224 490 R C 2.113 178.447 176.300 0.058 0.000 1.101 490 R CA 1.758 57.925 56.100 0.111 0.000 0.979 490 R CB -0.748 29.604 30.300 0.086 0.000 0.877 490 R HN 0.071 nan 8.270 nan 0.000 0.441 491 T N 0.350 114.937 114.554 0.056 0.000 2.720 491 T HA -0.207 4.141 4.350 -0.003 0.000 0.268 491 T C 1.295 175.914 174.700 -0.136 0.000 1.037 491 T CA 1.751 63.819 62.100 -0.053 0.000 1.144 491 T CB -0.586 68.255 68.868 -0.044 0.000 0.864 491 T HN 0.333 nan 8.240 nan 0.000 0.444 492 Y N 1.993 122.188 120.300 -0.175 0.000 2.165 492 Y HA -0.137 4.411 4.550 -0.003 0.000 0.286 492 Y C 2.350 178.150 175.900 -0.166 0.000 1.155 492 Y CA 1.327 59.245 58.100 -0.303 0.000 1.164 492 Y CB -0.211 38.044 38.460 -0.341 0.000 0.978 492 Y HN 0.026 nan 8.280 nan 0.000 0.513 493 K N 0.112 120.454 120.400 -0.096 0.000 2.103 493 K HA -0.244 4.074 4.320 -0.003 0.000 0.207 493 K C 2.247 178.728 176.600 -0.198 0.000 1.048 493 K CA 1.784 57.987 56.287 -0.141 0.000 0.930 493 K CB -0.156 32.343 32.500 -0.001 0.000 0.716 493 K HN 0.309 nan 8.250 nan 0.000 0.444 494 K N 0.026 120.320 120.400 -0.177 0.000 2.137 494 K HA -0.072 4.246 4.320 -0.003 0.000 0.202 494 K C 1.654 178.124 176.600 -0.215 0.000 1.052 494 K CA 1.669 57.858 56.287 -0.163 0.000 0.961 494 K CB 0.302 32.731 32.500 -0.117 0.000 0.741 494 K HN 0.214 nan 8.250 nan 0.000 0.452 495 T N -5.171 109.190 114.554 -0.322 0.000 2.958 495 T HA 0.255 4.603 4.350 -0.003 0.000 0.256 495 T C 1.089 175.609 174.700 -0.299 0.000 0.983 495 T CA 0.454 62.365 62.100 -0.315 0.000 0.924 495 T CB 1.035 69.615 68.868 -0.480 0.000 1.136 495 T HN 0.269 nan 8.240 nan 0.000 0.506 496 G N 1.940 110.469 108.800 -0.452 0.000 2.157 496 G HA2 -0.091 3.867 3.960 -0.003 0.000 0.239 496 G HA3 -0.091 3.867 3.960 -0.003 0.000 0.239 496 G C -0.073 174.760 174.900 -0.113 0.000 0.982 496 G CA 0.472 45.333 45.100 -0.399 0.000 0.650 496 G HN 1.222 nan 8.290 nan 0.000 0.527 497 H N -3.787 115.197 119.070 -0.144 0.000 2.942 497 H HA 0.704 5.258 4.556 -0.003 0.000 0.316 497 H C 0.038 175.244 175.328 -0.202 0.000 1.323 497 H CA -1.299 54.667 56.048 -0.136 0.000 1.144 497 H CB 0.461 30.202 29.762 -0.035 0.000 1.866 497 H HN 0.000 nan 8.280 nan 0.000 0.545 498 Y N -1.325 119.217 120.300 0.404 0.000 2.531 498 Y HA 0.182 4.730 4.550 -0.003 0.000 0.249 498 Y C 0.291 176.366 175.900 0.291 0.000 1.168 498 Y CA -0.464 57.798 58.100 0.270 0.000 1.226 498 Y CB 1.018 39.581 38.460 0.172 0.000 1.177 498 Y HN 0.583 nan 8.280 nan 0.000 0.527 499 D N 1.246 121.977 120.400 0.551 0.000 2.494 499 D HA 0.226 4.864 4.640 -0.003 0.000 0.217 499 D C 1.018 177.469 176.300 0.252 0.000 1.153 499 D CA 0.107 54.319 54.000 0.354 0.000 0.954 499 D CB 1.049 41.964 40.800 0.193 0.000 1.034 499 D HN 0.325 nan 8.370 nan 0.000 0.518 500 A N 4.249 127.132 122.820 0.105 0.000 2.172 500 A HA -0.126 4.193 4.320 -0.003 0.000 0.216 500 A C 2.105 179.548 177.584 -0.235 0.000 1.154 500 A CA 0.627 52.592 52.037 -0.120 0.000 0.701 500 A CB -0.118 18.727 19.000 -0.258 0.000 0.789 500 A HN 0.511 nan 8.150 nan 0.000 0.465 501 R N -0.468 119.926 120.500 -0.176 0.000 2.105 501 R HA -0.144 4.194 4.340 -0.003 0.000 0.239 501 R C 2.249 178.503 176.300 -0.075 0.000 1.135 501 R CA 1.394 57.406 56.100 -0.146 0.000 0.967 501 R CB -0.343 29.972 30.300 0.026 0.000 0.861 501 R HN 0.504 nan 8.270 nan 0.000 0.442 502 A N -0.268 122.540 122.820 -0.021 0.000 2.123 502 A HA 0.014 4.333 4.320 -0.003 0.000 0.214 502 A C 1.908 179.480 177.584 -0.020 0.000 1.152 502 A CA 0.873 52.907 52.037 -0.007 0.000 0.728 502 A CB 0.129 19.143 19.000 0.025 0.000 0.814 502 A HN 0.166 nan 8.150 nan 0.000 0.464 503 S N -0.369 115.308 115.700 -0.037 0.000 2.458 503 S HA 0.236 4.704 4.470 -0.003 0.000 0.223 503 S C 0.711 175.273 174.600 -0.065 0.000 1.019 503 S CA -0.144 58.028 58.200 -0.048 0.000 0.937 503 S CB -0.237 62.929 63.200 -0.056 0.000 0.788 503 S HN 0.469 nan 8.310 nan 0.000 0.511 504 L N 2.472 123.633 121.223 -0.103 0.000 2.464 504 L HA 0.216 4.554 4.340 -0.003 0.000 0.264 504 L C 0.829 177.660 176.870 -0.065 0.000 1.199 504 L CA -0.664 54.115 54.840 -0.100 0.000 0.818 504 L CB 0.167 42.127 42.059 -0.165 0.000 1.102 504 L HN 0.179 nan 8.230 nan 0.000 0.473 505 S N 0.540 116.209 115.700 -0.051 0.000 2.560 505 S HA 0.104 4.572 4.470 -0.003 0.000 0.284 505 S C -1.889 172.687 174.600 -0.040 0.000 1.327 505 S CA -1.045 57.131 58.200 -0.041 0.000 1.055 505 S CB 0.745 63.921 63.200 -0.041 0.000 0.868 505 S HN 0.418 nan 8.310 nan 0.000 0.506 506 P HA -0.114 nan 4.420 nan 0.000 0.217 506 P C 1.519 178.806 177.300 -0.022 0.000 1.148 506 P CA 1.837 64.922 63.100 -0.025 0.000 0.828 506 P CB -0.175 31.513 31.700 -0.021 0.000 0.783 507 A N -0.411 122.392 122.820 -0.029 0.000 1.873 507 A HA -0.167 4.151 4.320 -0.003 0.000 0.215 507 A C 2.221 179.793 177.584 -0.020 0.000 1.186 507 A CA 2.468 54.488 52.037 -0.029 0.000 0.616 507 A CB -1.917 17.057 19.000 -0.044 0.000 0.823 507 A HN 0.343 nan 8.150 nan 0.000 0.442 508 T N -2.734 111.805 114.554 -0.024 0.000 3.055 508 T HA -0.038 4.310 4.350 -0.003 0.000 0.265 508 T C 1.602 176.313 174.700 0.019 0.000 1.111 508 T CA 1.198 63.294 62.100 -0.006 0.000 1.118 508 T CB -0.043 68.816 68.868 -0.015 0.000 0.909 508 T HN 0.438 nan 8.240 nan 0.000 0.501 509 E N 1.899 122.097 120.200 -0.004 0.000 2.107 509 E HA -0.098 4.250 4.350 -0.003 0.000 0.191 509 E C 2.304 178.959 176.600 0.092 0.000 0.982 509 E CA 0.642 57.055 56.400 0.021 0.000 0.809 509 E CB -0.161 29.527 29.700 -0.020 0.000 0.756 509 E HN 0.559 nan 8.360 nan 0.000 0.459 510 R N 0.155 120.681 120.500 0.044 0.000 2.083 510 R HA -0.166 4.172 4.340 -0.003 0.000 0.237 510 R C 2.593 178.919 176.300 0.044 0.000 1.137 510 R CA 1.493 57.613 56.100 0.034 0.000 0.951 510 R CB -0.504 29.801 30.300 0.009 0.000 0.851 510 R HN 0.162 nan 8.270 nan 0.000 0.434 511 L N 0.104 121.355 121.223 0.047 0.000 2.072 511 L HA -0.163 4.175 4.340 -0.003 0.000 0.205 511 L C 2.208 179.113 176.870 0.058 0.000 1.079 511 L CA 1.518 56.380 54.840 0.036 0.000 0.752 511 L CB -0.621 41.453 42.059 0.024 0.000 0.906 511 L HN 0.156 nan 8.230 nan 0.000 0.436 512 Y N -0.758 119.514 120.300 -0.046 0.000 2.224 512 Y HA -0.203 4.345 4.550 -0.003 0.000 0.289 512 Y C 2.308 178.163 175.900 -0.075 0.000 1.146 512 Y CA 1.925 59.988 58.100 -0.062 0.000 1.182 512 Y CB -0.263 38.174 38.460 -0.037 0.000 0.983 512 Y HN 0.211 nan 8.280 nan 0.000 0.524 513 S N 0.158 115.905 115.700 0.077 0.000 2.470 513 S HA 0.060 4.528 4.470 -0.003 0.000 0.225 513 S C 2.137 176.703 174.600 -0.056 0.000 1.006 513 S CA 0.512 58.693 58.200 -0.032 0.000 0.934 513 S CB -0.367 62.888 63.200 0.092 0.000 0.778 513 S HN 0.649 nan 8.310 nan 0.000 0.517 514 A N 1.403 124.203 122.820 -0.033 0.000 1.858 514 A HA -0.045 4.273 4.320 -0.003 0.000 0.216 514 A C 2.258 179.809 177.584 -0.055 0.000 1.190 514 A CA 1.530 53.555 52.037 -0.019 0.000 0.617 514 A CB -1.012 17.979 19.000 -0.015 0.000 0.827 514 A HN 0.321 nan 8.150 nan 0.000 0.443 515 V N 0.481 120.316 119.914 -0.132 0.000 2.332 515 V HA -0.270 3.848 4.120 -0.003 0.000 0.248 515 V C 2.699 178.605 176.094 -0.314 0.000 1.055 515 V CA 2.169 64.340 62.300 -0.215 0.000 1.038 515 V CB -0.865 30.798 31.823 -0.266 0.000 0.651 515 V HN 0.458 nan 8.190 nan 0.000 0.450 516 R N -0.598 119.668 120.500 -0.390 0.000 2.148 516 R HA -0.121 4.217 4.340 -0.003 0.000 0.223 516 R C 2.196 178.363 176.300 -0.222 0.000 1.088 516 R CA 1.529 57.379 56.100 -0.416 0.000 0.985 516 R CB -0.890 29.108 30.300 -0.502 0.000 0.880 516 R HN 0.733 nan 8.270 nan 0.000 0.451 517 H N 0.791 119.735 119.070 -0.210 0.000 2.326 517 H HA -0.026 4.528 4.556 -0.003 0.000 0.301 517 H C 1.866 177.111 175.328 -0.137 0.000 1.081 517 H CA 1.743 57.707 56.048 -0.140 0.000 1.334 517 H CB -0.020 29.681 29.762 -0.101 0.000 1.385 517 H HN -0.133 nan 8.280 nan 0.000 0.504 518 V N 0.707 120.477 119.914 -0.240 0.000 2.343 518 V HA -0.226 3.892 4.120 -0.003 0.000 0.247 518 V C 2.690 178.611 176.094 -0.288 0.000 1.051 518 V CA 1.615 63.756 62.300 -0.265 0.000 1.036 518 V CB -0.633 31.107 31.823 -0.138 0.000 0.654 518 V HN 0.637 nan 8.190 nan 0.000 0.451 519 V N -1.110 118.612 119.914 -0.320 0.000 3.306 519 V HA 0.393 4.511 4.120 -0.003 0.000 0.264 519 V C 1.593 177.485 176.094 -0.337 0.000 1.149 519 V CA 1.174 63.214 62.300 -0.434 0.000 1.143 519 V CB -0.489 30.925 31.823 -0.682 0.000 0.767 519 V HN 0.833 nan 8.190 nan 0.000 0.476 520 G N -0.539 108.107 108.800 -0.257 0.000 2.136 520 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.242 520 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.242 520 G C 0.068 174.914 174.900 -0.090 0.000 0.989 520 G CA 0.436 45.436 45.100 -0.166 0.000 0.682 520 G HN 0.704 nan 8.290 nan 0.000 0.522 521 Q N 0.622 120.369 119.800 -0.088 0.000 2.348 521 Q HA 0.350 4.688 4.340 -0.003 0.000 0.265 521 Q C 0.045 176.017 176.000 -0.046 0.000 0.998 521 Q CA -0.369 55.429 55.803 -0.009 0.000 0.831 521 Q CB 0.772 29.582 28.738 0.120 0.000 1.251 521 Q HN 0.569 nan 8.270 nan 0.000 0.456 522 K N 4.305 124.693 120.400 -0.021 0.000 2.234 522 K HA 0.428 4.746 4.320 -0.003 0.000 0.282 522 K C -2.343 174.258 176.600 0.002 0.000 1.039 522 K CA -1.779 54.496 56.287 -0.019 0.000 0.928 522 K CB 0.323 32.822 32.500 -0.001 0.000 1.039 522 K HN 0.273 nan 8.250 nan 0.000 0.470 523 P HA -0.003 nan 4.420 nan 0.000 0.265 523 P C -0.830 176.524 177.300 0.089 0.000 1.187 523 P CA 0.245 63.402 63.100 0.094 0.000 0.766 523 P CB 0.630 32.444 31.700 0.190 0.000 0.820 524 T N -0.195 114.425 114.554 0.110 0.000 2.821 524 T HA 0.223 4.571 4.350 -0.003 0.000 0.306 524 T C 1.003 175.778 174.700 0.126 0.000 1.313 524 T CA -0.289 61.854 62.100 0.071 0.000 1.012 524 T CB 1.311 70.190 68.868 0.018 0.000 1.298 524 T HN 0.314 nan 8.240 nan 0.000 0.502 525 S N 0.493 116.233 115.700 0.067 0.000 2.436 525 S HA -0.094 4.374 4.470 -0.003 0.000 0.228 525 S C 1.205 175.927 174.600 0.204 0.000 1.014 525 S CA 1.363 59.622 58.200 0.099 0.000 0.950 525 S CB -0.347 62.786 63.200 -0.110 0.000 0.784 525 S HN 0.815 nan 8.310 nan 0.000 0.504 526 D N 0.125 120.588 120.400 0.105 0.000 2.350 526 D HA 0.078 4.716 4.640 -0.003 0.000 0.213 526 D C 0.236 176.478 176.300 -0.097 0.000 1.031 526 D CA -0.003 54.024 54.000 0.044 0.000 0.861 526 D CB 0.112 40.870 40.800 -0.070 0.000 0.926 526 D HN 0.167 nan 8.370 nan 0.000 0.520 527 R N 1.031 121.492 120.500 -0.065 0.000 2.564 527 R HA 0.421 4.759 4.340 -0.003 0.000 0.284 527 R C -2.744 173.420 176.300 -0.227 0.000 1.031 527 R CA -1.775 54.097 56.100 -0.379 0.000 0.904 527 R CB 2.319 32.416 30.300 -0.338 0.000 1.199 527 R HN 0.038 nan 8.270 nan 0.000 0.443 528 P HA 0.105 nan 4.420 nan 0.000 0.284 528 P C 0.521 177.850 177.300 0.047 0.000 1.292 528 P CA -0.485 62.530 63.100 -0.142 0.000 0.800 528 P CB 0.653 32.181 31.700 -0.287 0.000 1.188 529 Y N 0.726 121.025 120.300 -0.002 0.000 2.114 529 Y HA -0.100 4.447 4.550 -0.004 0.000 0.282 529 Y C 0.650 176.554 175.900 0.005 0.000 1.165 529 Y CA 1.516 59.611 58.100 -0.008 0.000 1.148 529 Y CB -0.350 38.101 38.460 -0.014 0.000 0.972 529 Y HN 0.047 nan 8.280 nan 0.000 0.504 530 I N 0.381 120.870 120.570 -0.135 0.000 2.410 530 I HA -0.012 4.156 4.170 -0.003 0.000 0.286 530 I C 0.586 176.681 176.117 -0.036 0.000 1.009 530 I CA -0.982 60.193 61.300 -0.209 0.000 1.111 530 I CB 0.404 38.179 38.000 -0.375 0.000 1.262 530 I HN 0.494 nan 8.210 nan 0.000 0.443 531 W N 6.433 127.604 121.300 -0.215 0.000 3.096 531 W HA 0.168 4.826 4.660 -0.004 0.000 0.271 531 W C 0.028 176.450 176.519 -0.162 0.000 0.983 531 W CA 0.365 57.588 57.345 -0.204 0.000 1.978 531 W CB 0.560 29.914 29.460 -0.176 0.000 1.175 531 W HN 0.356 nan 8.180 nan 0.000 0.559 532 N N 1.709 120.347 118.700 -0.103 0.000 2.456 532 N HA 0.054 4.792 4.740 -0.003 0.000 0.296 532 N C 0.243 175.669 175.510 -0.141 0.000 1.102 532 N CA -0.106 52.826 53.050 -0.196 0.000 0.924 532 N CB 1.498 39.914 38.487 -0.119 0.000 1.186 532 N HN 0.016 nan 8.380 nan 0.000 0.492 533 D N 0.303 120.610 120.400 -0.156 0.000 2.117 533 D HA -0.139 4.499 4.640 -0.003 0.000 0.198 533 D C 1.111 177.340 176.300 -0.118 0.000 0.982 533 D CA 1.266 55.179 54.000 -0.144 0.000 0.828 533 D CB -0.114 40.606 40.800 -0.134 0.000 0.967 533 D HN 0.609 nan 8.370 nan 0.000 0.464 534 N N 0.840 119.485 118.700 -0.092 0.000 2.567 534 N HA -0.099 4.639 4.740 -0.003 0.000 0.195 534 N C 0.816 176.291 175.510 -0.058 0.000 1.242 534 N CA 0.337 53.345 53.050 -0.070 0.000 0.884 534 N CB -0.255 38.199 38.487 -0.054 0.000 1.007 534 N HN 0.268 nan 8.380 nan 0.000 0.450 535 E N -0.764 119.397 120.200 -0.064 0.000 2.415 535 E HA 0.031 4.379 4.350 -0.003 0.000 0.197 535 E C 0.051 176.615 176.600 -0.060 0.000 1.007 535 E CA 0.218 56.595 56.400 -0.039 0.000 0.890 535 E CB 0.233 29.931 29.700 -0.003 0.000 0.891 535 E HN 0.536 nan 8.360 nan 0.000 0.496 536 Q N -0.406 119.323 119.800 -0.119 0.000 2.462 536 Q HA 0.432 4.770 4.340 -0.003 0.000 0.285 536 Q C -0.380 175.494 176.000 -0.209 0.000 1.035 536 Q CA -1.011 54.686 55.803 -0.176 0.000 0.799 536 Q CB 0.980 29.534 28.738 -0.307 0.000 1.452 536 Q HN 0.011 nan 8.270 nan 0.000 0.404 537 G N 1.702 110.380 108.800 -0.203 0.000 2.356 537 G HA2 0.417 4.375 3.960 -0.003 0.000 0.300 537 G HA3 0.417 4.375 3.960 -0.003 0.000 0.300 537 G C 0.526 175.242 174.900 -0.307 0.000 1.107 537 G CA -0.553 44.434 45.100 -0.188 0.000 0.960 537 G HN 0.591 nan 8.290 nan 0.000 0.418 538 L N 2.000 123.047 121.223 -0.294 0.000 2.131 538 L HA -0.104 4.234 4.340 -0.003 0.000 0.210 538 L C 2.684 179.472 176.870 -0.136 0.000 1.092 538 L CA 1.278 55.938 54.840 -0.300 0.000 0.759 538 L CB -0.170 41.754 42.059 -0.225 0.000 0.903 538 L HN 0.663 nan 8.230 nan 0.000 0.435 539 D N 0.355 120.702 120.400 -0.087 0.000 2.158 539 D HA -0.277 4.361 4.640 -0.003 0.000 0.197 539 D C 1.575 177.881 176.300 0.010 0.000 0.995 539 D CA 1.725 55.708 54.000 -0.027 0.000 0.846 539 D CB -0.424 40.362 40.800 -0.023 0.000 0.941 539 D HN 0.481 nan 8.370 nan 0.000 0.456 540 E N -0.514 119.696 120.200 0.017 0.000 2.208 540 E HA -0.109 4.240 4.350 -0.003 0.000 0.193 540 E C 2.120 178.826 176.600 0.177 0.000 0.988 540 E CA 0.626 57.075 56.400 0.082 0.000 0.828 540 E CB -0.403 29.352 29.700 0.091 0.000 0.763 540 E HN 0.609 nan 8.360 nan 0.000 0.478 541 H N 0.752 119.819 119.070 -0.006 0.000 2.363 541 H HA -0.005 4.548 4.556 -0.004 0.000 0.301 541 H C 2.319 177.649 175.328 0.004 0.000 1.074 541 H CA 0.669 56.725 56.048 0.014 0.000 1.354 541 H CB 0.138 29.934 29.762 0.056 0.000 1.397 541 H HN 0.084 nan 8.280 nan 0.000 0.516 542 I N 1.037 121.685 120.570 0.129 0.000 2.099 542 I HA -0.292 3.876 4.170 -0.003 0.000 0.239 542 I C 2.921 179.061 176.117 0.039 0.000 1.066 542 I CA 1.046 62.380 61.300 0.057 0.000 1.324 542 I CB -0.384 37.635 38.000 0.032 0.000 1.037 542 I HN 0.242 nan 8.210 nan 0.000 0.401 543 A N 0.722 123.566 122.820 0.041 0.000 1.917 543 A HA -0.248 4.070 4.320 -0.003 0.000 0.219 543 A C 2.398 179.991 177.584 0.015 0.000 1.182 543 A CA 1.873 53.926 52.037 0.027 0.000 0.633 543 A CB -0.651 18.365 19.000 0.027 0.000 0.819 543 A HN 0.339 nan 8.150 nan 0.000 0.448 544 R N -0.799 119.710 120.500 0.015 0.000 2.075 544 R HA 0.030 4.368 4.340 -0.003 0.000 0.232 544 R C 2.045 178.327 176.300 -0.030 0.000 1.126 544 R CA 1.477 57.567 56.100 -0.017 0.000 0.963 544 R CB -0.418 29.855 30.300 -0.044 0.000 0.858 544 R HN 0.593 nan 8.270 nan 0.000 0.435 545 I N 0.413 120.967 120.570 -0.026 0.000 2.179 545 I HA -0.289 3.879 4.170 -0.003 0.000 0.242 545 I C 2.118 178.221 176.117 -0.024 0.000 1.088 545 I CA 1.374 62.653 61.300 -0.035 0.000 1.357 545 I CB -0.256 37.721 38.000 -0.038 0.000 1.051 545 I HN 0.115 nan 8.210 nan 0.000 0.409 546 S N 1.148 116.841 115.700 -0.012 0.000 2.370 546 S HA -0.205 4.263 4.470 -0.003 0.000 0.226 546 S C 2.266 176.867 174.600 0.001 0.000 1.033 546 S CA 1.312 59.508 58.200 -0.006 0.000 1.011 546 S CB -0.602 62.602 63.200 0.007 0.000 0.852 546 S HN 0.544 nan 8.310 nan 0.000 0.457 547 A N 1.654 124.475 122.820 0.002 0.000 1.933 547 A HA -0.161 4.157 4.320 -0.003 0.000 0.218 547 A C 1.914 179.500 177.584 0.003 0.000 1.175 547 A CA 1.850 53.890 52.037 0.004 0.000 0.628 547 A CB -0.859 18.142 19.000 0.001 0.000 0.814 547 A HN 0.507 nan 8.150 nan 0.000 0.444 548 D N -0.297 120.100 120.400 -0.006 0.000 2.117 548 D HA -0.112 4.526 4.640 -0.003 0.000 0.198 548 D C 1.735 178.039 176.300 0.007 0.000 0.982 548 D CA 1.372 55.371 54.000 -0.001 0.000 0.828 548 D CB -0.174 40.619 40.800 -0.012 0.000 0.967 548 D HN 0.498 nan 8.370 nan 0.000 0.464 549 I N 0.592 121.162 120.570 -0.001 0.000 2.142 549 I HA -0.254 3.915 4.170 -0.003 0.000 0.240 549 I C 2.572 178.706 176.117 0.028 0.000 1.078 549 I CA 1.098 62.400 61.300 0.004 0.000 1.343 549 I CB -0.503 37.487 38.000 -0.016 0.000 1.046 549 I HN 0.049 nan 8.210 nan 0.000 0.405 550 A N 0.837 123.675 122.820 0.030 0.000 1.927 550 A HA -0.252 4.066 4.320 -0.003 0.000 0.220 550 A C 2.351 179.968 177.584 0.056 0.000 1.185 550 A CA 2.281 54.345 52.037 0.047 0.000 0.639 550 A CB -0.916 18.104 19.000 0.034 0.000 0.820 550 A HN 0.490 nan 8.150 nan 0.000 0.451 551 A N -1.969 120.875 122.820 0.041 0.000 2.238 551 A HA 0.417 4.735 4.320 -0.003 0.000 0.208 551 A C 1.747 179.364 177.584 0.055 0.000 1.177 551 A CA 1.161 53.223 52.037 0.041 0.000 0.804 551 A CB -1.046 17.970 19.000 0.026 0.000 0.823 551 A HN 2.041 nan 8.150 nan 0.000 0.482 552 G N -1.305 107.535 108.800 0.066 0.000 2.176 552 G HA2 -0.082 3.876 3.960 -0.003 0.000 0.252 552 G HA3 -0.082 3.876 3.960 -0.003 0.000 0.252 552 G C 0.862 175.790 174.900 0.047 0.000 1.024 552 G CA 0.577 45.721 45.100 0.074 0.000 0.755 552 G HN 1.218 nan 8.290 nan 0.000 0.507 553 G N -0.648 108.172 108.800 0.034 0.000 2.522 553 G HA2 0.423 4.381 3.960 -0.003 0.000 0.223 553 G HA3 0.423 4.381 3.960 -0.003 0.000 0.223 553 G C 1.654 176.568 174.900 0.024 0.000 1.565 553 G CA 1.879 46.996 45.100 0.030 0.000 1.053 553 G HN 1.356 nan 8.290 nan 0.000 0.547 554 V N -1.829 118.102 119.914 0.028 0.000 2.951 554 V HA 0.124 4.242 4.120 -0.003 0.000 0.255 554 V C 2.560 178.657 176.094 0.005 0.000 1.088 554 V CA 1.025 63.334 62.300 0.015 0.000 1.109 554 V CB -0.601 31.235 31.823 0.022 0.000 0.724 554 V HN 0.534 nan 8.190 nan 0.000 0.471 555 I N 0.308 120.880 120.570 0.003 0.000 2.233 555 I HA -0.126 4.042 4.170 -0.003 0.000 0.243 555 I C 2.587 178.700 176.117 -0.008 0.000 1.093 555 I CA 1.398 62.692 61.300 -0.010 0.000 1.380 555 I CB -0.316 37.671 38.000 -0.022 0.000 1.067 555 I HN 0.182 nan 8.210 nan 0.000 0.413 556 V N 0.647 120.559 119.914 -0.002 0.000 2.287 556 V HA -0.326 3.792 4.120 -0.003 0.000 0.248 556 V C 2.416 178.510 176.094 0.001 0.000 1.053 556 V CA 1.938 64.237 62.300 -0.002 0.000 1.027 556 V CB -0.753 31.075 31.823 0.008 0.000 0.646 556 V HN 0.477 nan 8.190 nan 0.000 0.447 557 Q N -0.290 119.512 119.800 0.005 0.000 2.170 557 Q HA -0.115 4.223 4.340 -0.003 0.000 0.203 557 Q C 2.308 178.308 176.000 -0.000 0.000 0.976 557 Q CA 1.541 57.346 55.803 0.004 0.000 0.858 557 Q CB -0.426 28.314 28.738 0.003 0.000 0.907 557 Q HN 0.682 nan 8.270 nan 0.000 0.433 558 A N 0.559 123.377 122.820 -0.003 0.000 2.070 558 A HA -0.091 4.228 4.320 -0.003 0.000 0.220 558 A C 1.891 179.473 177.584 -0.002 0.000 1.159 558 A CA 1.490 53.525 52.037 -0.004 0.000 0.656 558 A CB -0.211 18.787 19.000 -0.004 0.000 0.800 558 A HN 0.320 nan 8.150 nan 0.000 0.453 559 V N -4.151 115.763 119.914 0.000 0.000 3.276 559 V HA 0.229 4.347 4.120 -0.003 0.000 0.319 559 V C 1.382 177.483 176.094 0.013 0.000 1.427 559 V CA 0.584 62.886 62.300 0.004 0.000 1.102 559 V CB -0.340 31.488 31.823 0.008 0.000 1.020 559 V HN 0.401 nan 8.190 nan 0.000 0.456 560 Q N 1.392 121.197 119.800 0.009 0.000 2.291 560 Q HA -0.196 4.142 4.340 -0.003 0.000 0.206 560 Q C 1.471 177.486 176.000 0.024 0.000 0.976 560 Q CA 2.412 58.223 55.803 0.014 0.000 0.875 560 Q CB -0.039 28.706 28.738 0.012 0.000 0.927 560 Q HN 0.834 nan 8.270 nan 0.000 0.450 561 D N -0.509 119.903 120.400 0.020 0.000 2.269 561 D HA -0.104 4.534 4.640 -0.003 0.000 0.208 561 D C 1.239 177.566 176.300 0.046 0.000 0.963 561 D CA 0.808 54.822 54.000 0.024 0.000 0.864 561 D CB 0.078 40.881 40.800 0.005 0.000 0.936 561 D HN 0.345 nan 8.370 nan 0.000 0.505 562 I N 0.194 120.799 120.570 0.058 0.000 2.406 562 I HA -0.079 4.090 4.170 -0.003 0.000 0.249 562 I C 1.117 177.374 176.117 0.235 0.000 1.122 562 I CA 0.258 61.632 61.300 0.122 0.000 1.431 562 I CB -0.190 37.869 38.000 0.098 0.000 1.087 562 I HN -0.035 nan 8.210 nan 0.000 0.424 563 L N 0.000 121.304 121.223 0.136 0.000 2.949 563 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 563 L CA 0.000 54.894 54.840 0.091 0.000 0.813 563 L CB 0.000 42.068 42.059 0.016 0.000 0.961 563 L HN 0.000 nan 8.230 nan 0.000 0.502