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 3lxm_1_A DATA FIRST_RESID 2 DATA SEQUENCE ANPLYHKHII SINDLSRDEL ELVLRTAASL KKTPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFE TSIHRLGASV VGFSDXXXXX XXXXGETLAD TMSVISTYVD DATA SEQUENCE AIVMRHPQEG ASRLAAQFSG NVPIVNAGDG ANQHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNINIAMV GDLKYGRTVH SLTQALAKFN GNHFFFIAPD ALAMPAYILQ DATA SEQUENCE MLEEKEIEYS LHESLEEVVP ELDILYMTRX XXXXXXXXXY ANVKAQFILR DATA SEQUENCE SSDLTGARDN LKVLHPLPRI DEITTDVDKT PYAYYFQQAG NGIFARQALL DATA SEQUENCE ALVLNAELA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.560 177.584 -0.040 0.000 1.274 2 A CA 0.000 51.972 52.037 -0.109 0.000 0.836 2 A CB 0.000 18.953 19.000 -0.079 0.000 0.831 3 N N 1.565 120.242 118.700 -0.038 0.000 2.454 3 N HA 0.260 5.000 4.740 0.001 0.000 0.254 3 N C -0.970 174.578 175.510 0.063 0.000 1.228 3 N CA -0.206 52.855 53.050 0.017 0.000 0.900 3 N CB 0.602 39.102 38.487 0.022 0.000 1.089 3 N HN 0.096 nan 8.380 nan 0.000 0.449 4 P HA -0.103 nan 4.420 nan 0.000 0.230 4 P C 0.556 177.903 177.300 0.079 0.000 1.158 4 P CA 1.077 64.215 63.100 0.063 0.000 0.769 4 P CB 0.185 31.913 31.700 0.047 0.000 0.807 5 L N -2.490 118.789 121.223 0.094 0.000 2.607 5 L HA 0.186 4.526 4.340 0.001 0.000 0.228 5 L C 0.962 177.903 176.870 0.120 0.000 1.123 5 L CA -0.699 54.197 54.840 0.093 0.000 0.890 5 L CB -0.598 41.513 42.059 0.087 0.000 1.103 5 L HN -0.115 nan 8.230 nan 0.000 0.468 6 Y N 1.789 122.092 120.300 0.006 0.000 2.632 6 Y HA -0.065 4.485 4.550 0.001 0.000 0.329 6 Y C 0.986 176.917 175.900 0.052 0.000 1.174 6 Y CA -0.051 58.036 58.100 -0.021 0.000 1.469 6 Y CB -0.578 37.818 38.460 -0.107 0.000 1.242 6 Y HN 0.172 nan 8.280 nan 0.000 0.540 7 H N 3.767 122.498 119.070 -0.565 0.000 2.692 7 H HA -0.196 4.360 4.556 0.001 0.000 0.316 7 H C -0.533 174.598 175.328 -0.329 0.000 1.176 7 H CA 0.578 56.311 56.048 -0.525 0.000 1.142 7 H CB -0.491 28.847 29.762 -0.708 0.000 1.475 7 H HN 0.449 nan 8.280 nan 0.000 0.423 8 K N 1.183 121.506 120.400 -0.128 0.000 2.316 8 K HA 0.304 4.624 4.320 0.001 0.000 0.251 8 K C -0.005 176.512 176.600 -0.137 0.000 0.934 8 K CA -0.890 55.307 56.287 -0.151 0.000 0.802 8 K CB 1.775 34.261 32.500 -0.024 0.000 1.171 8 K HN 0.196 nan 8.250 nan 0.000 0.426 9 H N 2.028 121.106 119.070 0.012 0.000 2.707 9 H HA 0.197 4.753 4.556 0.001 0.000 0.359 9 H C 0.141 175.485 175.328 0.026 0.000 1.113 9 H CA 0.015 56.068 56.048 0.008 0.000 1.422 9 H CB 0.741 30.508 29.762 0.008 0.000 1.443 9 H HN 0.265 nan 8.280 nan 0.000 0.591 10 I N 4.900 125.568 120.570 0.163 0.000 2.428 10 I HA 0.019 4.189 4.170 0.001 0.000 0.279 10 I C 0.753 176.932 176.117 0.103 0.000 1.040 10 I CA -0.158 61.215 61.300 0.121 0.000 1.171 10 I CB 0.666 38.739 38.000 0.121 0.000 1.312 10 I HN 0.464 nan 8.210 nan 0.000 0.470 11 I N 2.248 122.873 120.570 0.092 0.000 3.366 11 I HA 0.134 4.304 4.170 0.001 0.000 0.267 11 I C 1.028 177.187 176.117 0.070 0.000 1.149 11 I CA 0.743 62.080 61.300 0.062 0.000 1.436 11 I CB 0.009 38.034 38.000 0.042 0.000 1.379 11 I HN 0.422 nan 8.210 nan 0.000 0.460 12 S N 0.403 116.148 115.700 0.075 0.000 2.521 12 S HA 0.411 4.881 4.470 0.001 0.000 0.295 12 S C 0.555 175.208 174.600 0.089 0.000 1.098 12 S CA -0.495 57.753 58.200 0.080 0.000 0.999 12 S CB 1.623 64.860 63.200 0.063 0.000 1.034 12 S HN 0.101 nan 8.310 nan 0.000 0.483 13 I N 4.677 125.307 120.570 0.100 0.000 2.361 13 I HA -0.075 4.096 4.170 0.001 0.000 0.251 13 I C 1.748 177.921 176.117 0.092 0.000 1.133 13 I CA 1.447 62.809 61.300 0.103 0.000 1.413 13 I CB -0.417 37.650 38.000 0.111 0.000 1.073 13 I HN 0.692 nan 8.210 nan 0.000 0.424 14 N N 0.882 119.632 118.700 0.084 0.000 2.272 14 N HA -0.184 4.556 4.740 0.001 0.000 0.185 14 N C 1.195 176.741 175.510 0.059 0.000 1.014 14 N CA 1.420 54.513 53.050 0.071 0.000 0.870 14 N CB -0.443 38.082 38.487 0.064 0.000 0.975 14 N HN 0.431 nan 8.380 nan 0.000 0.433 15 D N 0.334 120.770 120.400 0.060 0.000 2.347 15 D HA 0.041 4.681 4.640 0.001 0.000 0.215 15 D C 0.490 176.822 176.300 0.053 0.000 0.976 15 D CA 0.280 54.312 54.000 0.052 0.000 0.884 15 D CB 0.272 41.106 40.800 0.057 0.000 0.915 15 D HN 0.256 nan 8.370 nan 0.000 0.526 16 L N 1.220 122.481 121.223 0.062 0.000 2.307 16 L HA 0.226 4.567 4.340 0.001 0.000 0.282 16 L C 0.971 177.869 176.870 0.046 0.000 1.051 16 L CA -0.646 54.230 54.840 0.061 0.000 0.804 16 L CB 1.519 43.626 42.059 0.081 0.000 1.197 16 L HN -0.100 nan 8.230 nan 0.000 0.431 17 S N 2.486 118.204 115.700 0.030 0.000 2.608 17 S HA 0.137 4.607 4.470 0.001 0.000 0.261 17 S C 1.086 175.676 174.600 -0.016 0.000 1.314 17 S CA -0.486 57.714 58.200 0.000 0.000 0.992 17 S CB 1.224 64.422 63.200 -0.004 0.000 0.935 17 S HN 0.769 nan 8.310 nan 0.000 0.564 18 R N 0.550 120.992 120.500 -0.097 0.000 2.103 18 R HA -0.180 4.160 4.340 0.001 0.000 0.242 18 R C 1.100 177.368 176.300 -0.052 0.000 1.142 18 R CA 2.192 58.172 56.100 -0.200 0.000 0.960 18 R CB -0.755 29.275 30.300 -0.450 0.000 0.858 18 R HN 0.759 nan 8.270 nan 0.000 0.439 19 D N 0.348 120.730 120.400 -0.029 0.000 2.149 19 D HA -0.160 4.481 4.640 0.001 0.000 0.198 19 D C 1.744 178.075 176.300 0.051 0.000 0.990 19 D CA 1.485 55.496 54.000 0.019 0.000 0.839 19 D CB -0.121 40.685 40.800 0.011 0.000 0.948 19 D HN 0.492 nan 8.370 nan 0.000 0.460 20 E N 0.005 120.235 120.200 0.050 0.000 2.072 20 E HA -0.052 4.298 4.350 0.001 0.000 0.190 20 E C 2.391 179.048 176.600 0.095 0.000 0.982 20 E CA 0.253 56.694 56.400 0.067 0.000 0.803 20 E CB -0.002 29.735 29.700 0.061 0.000 0.755 20 E HN 0.234 nan 8.360 nan 0.000 0.453 21 L N 1.076 122.370 121.223 0.119 0.000 2.012 21 L HA -0.220 4.120 4.340 0.001 0.000 0.210 21 L C 2.321 179.307 176.870 0.193 0.000 1.073 21 L CA 1.344 56.288 54.840 0.174 0.000 0.748 21 L CB -0.375 41.837 42.059 0.255 0.000 0.891 21 L HN 0.144 nan 8.230 nan 0.000 0.431 22 E N -0.149 120.173 120.200 0.202 0.000 2.150 22 E HA -0.243 4.107 4.350 0.001 0.000 0.193 22 E C 2.101 178.781 176.600 0.133 0.000 0.985 22 E CA 0.919 57.435 56.400 0.193 0.000 0.814 22 E CB -0.121 29.698 29.700 0.198 0.000 0.752 22 E HN 0.279 nan 8.360 nan 0.000 0.466 23 L N 0.770 122.056 121.223 0.105 0.000 2.017 23 L HA -0.169 4.172 4.340 0.001 0.000 0.208 23 L C 2.215 179.131 176.870 0.077 0.000 1.073 23 L CA 1.424 56.312 54.840 0.080 0.000 0.745 23 L CB -0.375 41.724 42.059 0.067 0.000 0.894 23 L HN -0.081 nan 8.230 nan 0.000 0.432 24 V N -0.545 119.419 119.914 0.083 0.000 2.343 24 V HA -0.285 3.836 4.120 0.001 0.000 0.247 24 V C 2.540 178.663 176.094 0.049 0.000 1.051 24 V CA 1.691 64.029 62.300 0.064 0.000 1.036 24 V CB -0.645 31.222 31.823 0.073 0.000 0.654 24 V HN 0.368 nan 8.190 nan 0.000 0.451 25 L N -0.418 120.869 121.223 0.107 0.000 2.056 25 L HA -0.079 4.261 4.340 0.001 0.000 0.207 25 L C 2.496 179.462 176.870 0.160 0.000 1.078 25 L CA 1.765 56.708 54.840 0.170 0.000 0.749 25 L CB -1.055 41.167 42.059 0.272 0.000 0.901 25 L HN 0.238 nan 8.230 nan 0.000 0.433 26 R N -1.067 119.508 120.500 0.124 0.000 2.081 26 R HA -0.149 4.191 4.340 0.001 0.000 0.235 26 R C 2.099 178.437 176.300 0.062 0.000 1.131 26 R CA 1.876 58.037 56.100 0.101 0.000 0.960 26 R CB -0.183 30.165 30.300 0.081 0.000 0.856 26 R HN 0.321 nan 8.270 nan 0.000 0.436 27 T N 0.362 114.938 114.554 0.037 0.000 2.777 27 T HA -0.096 4.254 4.350 0.001 0.000 0.266 27 T C 1.792 176.476 174.700 -0.027 0.000 1.040 27 T CA 1.265 63.373 62.100 0.012 0.000 1.141 27 T CB -0.282 68.597 68.868 0.018 0.000 0.868 27 T HN 0.436 nan 8.240 nan 0.000 0.444 28 A N 1.621 124.377 122.820 -0.106 0.000 1.877 28 A HA 0.119 4.440 4.320 0.001 0.000 0.216 28 A C 2.674 180.120 177.584 -0.229 0.000 1.186 28 A CA 1.903 53.769 52.037 -0.285 0.000 0.620 28 A CB -1.203 17.328 19.000 -0.782 0.000 0.822 28 A HN 0.505 nan 8.150 nan 0.000 0.443 29 A N -0.793 122.028 122.820 0.001 0.000 1.940 29 A HA -0.133 4.187 4.320 0.001 0.000 0.219 29 A C 2.496 180.089 177.584 0.015 0.000 1.176 29 A CA 2.306 54.448 52.037 0.176 0.000 0.631 29 A CB -0.931 18.229 19.000 0.266 0.000 0.814 29 A HN 0.616 nan 8.150 nan 0.000 0.446 30 S N -0.601 115.103 115.700 0.006 0.000 2.368 30 S HA -0.060 4.411 4.470 0.001 0.000 0.224 30 S C 1.910 176.496 174.600 -0.024 0.000 1.029 30 S CA 1.330 59.527 58.200 -0.004 0.000 0.988 30 S CB -0.456 62.751 63.200 0.011 0.000 0.838 30 S HN 0.488 nan 8.310 nan 0.000 0.462 31 L N 1.025 122.235 121.223 -0.021 0.000 2.141 31 L HA -0.007 4.333 4.340 0.001 0.000 0.209 31 L C 2.656 179.494 176.870 -0.055 0.000 1.094 31 L CA 1.358 56.209 54.840 0.017 0.000 0.763 31 L CB -0.410 41.703 42.059 0.089 0.000 0.908 31 L HN 0.328 nan 8.230 nan 0.000 0.437 32 K N 0.699 120.900 120.400 -0.331 0.000 2.057 32 K HA -0.235 4.085 4.320 0.001 0.000 0.207 32 K C 2.256 178.664 176.600 -0.319 0.000 1.049 32 K CA 1.476 57.279 56.287 -0.807 0.000 0.931 32 K CB 0.062 31.942 32.500 -1.032 0.000 0.714 32 K HN 0.093 nan 8.250 nan 0.000 0.440 33 K N -0.533 119.769 120.400 -0.164 0.000 2.044 33 K HA -0.027 4.293 4.320 0.001 0.000 0.204 33 K C -0.327 176.248 176.600 -0.042 0.000 1.049 33 K CA 1.254 57.493 56.287 -0.081 0.000 0.945 33 K CB 0.351 32.825 32.500 -0.044 0.000 0.724 33 K HN 0.007 nan 8.250 nan 0.000 0.440 34 T N 3.387 117.925 114.554 -0.027 0.000 3.009 34 T HA 0.337 4.687 4.350 0.001 0.000 0.346 34 T C -2.680 172.031 174.700 0.018 0.000 1.092 34 T CA -1.465 60.635 62.100 -0.000 0.000 1.080 34 T CB 1.831 70.701 68.868 0.002 0.000 1.037 34 T HN 0.034 nan 8.240 nan 0.000 0.487 35 P HA 0.224 nan 4.420 nan 0.000 0.270 35 P C -0.336 176.990 177.300 0.043 0.000 1.223 35 P CA -0.352 62.784 63.100 0.059 0.000 0.785 35 P CB 0.535 32.279 31.700 0.074 0.000 0.923 36 Q N 1.800 121.629 119.800 0.047 0.000 3.064 36 Q HA 0.182 4.522 4.340 0.001 0.000 0.258 36 Q C -1.792 174.228 176.000 0.034 0.000 0.972 36 Q CA -1.378 54.446 55.803 0.034 0.000 0.761 36 Q CB 1.115 29.872 28.738 0.032 0.000 1.281 36 Q HN 0.374 nan 8.270 nan 0.000 0.455 37 P HA -0.096 nan 4.420 nan 0.000 0.239 37 P C 0.186 177.495 177.300 0.015 0.000 1.184 37 P CA 0.907 64.024 63.100 0.029 0.000 0.760 37 P CB 0.553 32.270 31.700 0.028 0.000 0.884 38 E N -1.171 119.032 120.200 0.006 0.000 2.660 38 E HA 0.111 4.461 4.350 0.001 0.000 0.216 38 E C 1.434 178.030 176.600 -0.008 0.000 0.986 38 E CA -0.400 55.991 56.400 -0.014 0.000 1.037 38 E CB -0.195 29.492 29.700 -0.022 0.000 1.041 38 E HN 0.140 nan 8.360 nan 0.000 0.480 39 L N 0.358 121.588 121.223 0.011 0.000 2.042 39 L HA -0.092 4.249 4.340 0.001 0.000 0.210 39 L C 1.411 178.296 176.870 0.026 0.000 1.076 39 L CA 1.772 56.625 54.840 0.021 0.000 0.749 39 L CB -0.034 42.043 42.059 0.030 0.000 0.893 39 L HN 0.091 nan 8.230 nan 0.000 0.432 40 L N -0.001 121.236 121.223 0.024 0.000 2.984 40 L HA 0.185 4.526 4.340 0.001 0.000 0.246 40 L C 0.200 177.076 176.870 0.011 0.000 1.268 40 L CA -0.586 54.274 54.840 0.033 0.000 1.054 40 L CB -0.179 41.904 42.059 0.040 0.000 1.393 40 L HN 0.044 nan 8.230 nan 0.000 0.532 41 K N 0.724 121.102 120.400 -0.037 0.000 2.524 41 K HA -0.081 4.239 4.320 0.001 0.000 0.279 41 K C 0.730 177.267 176.600 -0.105 0.000 0.993 41 K CA 0.779 56.974 56.287 -0.154 0.000 1.030 41 K CB -0.020 32.320 32.500 -0.267 0.000 0.891 41 K HN 0.239 nan 8.250 nan 0.000 0.488 42 H N 0.615 119.710 119.070 0.042 0.000 3.237 42 H HA -0.159 4.398 4.556 0.001 0.000 0.231 42 H C -0.655 174.699 175.328 0.043 0.000 1.148 42 H CA 1.024 57.096 56.048 0.042 0.000 1.155 42 H CB -1.049 28.737 29.762 0.040 0.000 1.210 42 H HN 0.493 nan 8.280 nan 0.000 0.317 43 K N 0.991 121.467 120.400 0.126 0.000 2.110 43 K HA 0.650 4.971 4.320 0.001 0.000 0.263 43 K C 0.419 177.060 176.600 0.069 0.000 0.975 43 K CA -0.779 55.564 56.287 0.093 0.000 0.895 43 K CB 2.501 35.044 32.500 0.073 0.000 1.060 43 K HN -0.067 nan 8.250 nan 0.000 0.448 44 V N 4.034 123.986 119.914 0.062 0.000 2.448 44 V HA 0.477 4.598 4.120 0.001 0.000 0.295 44 V C -0.034 176.077 176.094 0.028 0.000 1.025 44 V CA -0.811 61.520 62.300 0.051 0.000 0.859 44 V CB 1.464 33.335 31.823 0.080 0.000 0.988 44 V HN 0.563 nan 8.190 nan 0.000 0.431 45 I N 3.796 124.366 120.570 0.001 0.000 2.406 45 I HA 0.668 4.839 4.170 0.001 0.000 0.290 45 I C 0.430 176.526 176.117 -0.034 0.000 0.999 45 I CA -0.649 60.637 61.300 -0.023 0.000 1.124 45 I CB 1.933 39.917 38.000 -0.028 0.000 1.289 45 I HN 0.673 nan 8.210 nan 0.000 0.441 46 A N 4.242 127.031 122.820 -0.053 0.000 2.328 46 A HA 0.446 4.766 4.320 0.001 0.000 0.284 46 A C 0.097 177.605 177.584 -0.127 0.000 1.160 46 A CA -0.220 51.777 52.037 -0.068 0.000 0.818 46 A CB 0.735 19.694 19.000 -0.070 0.000 1.087 46 A HN 0.628 nan 8.150 nan 0.000 0.504 47 S N 1.895 117.514 115.700 -0.135 0.000 2.488 47 S HA 0.371 4.842 4.470 0.001 0.000 0.310 47 S C -0.685 173.735 174.600 -0.299 0.000 1.093 47 S CA -0.520 57.615 58.200 -0.108 0.000 1.129 47 S CB -0.593 62.591 63.200 -0.028 0.000 0.989 47 S HN 0.703 nan 8.310 nan 0.000 0.479 48 C N 6.403 125.421 119.300 -0.469 0.000 2.184 48 C HA 0.489 4.949 4.460 0.001 0.000 0.328 48 C C -0.484 174.033 174.990 -0.787 0.000 1.081 48 C CA -0.878 57.508 59.018 -1.054 0.000 1.533 48 C CB -1.919 25.469 27.740 -0.587 0.000 1.905 48 C HN 0.791 nan 8.230 nan 0.000 0.439 49 F N 2.256 121.709 119.950 -0.829 0.000 2.313 49 F HA 0.359 4.886 4.527 0.000 0.000 0.369 49 F C 0.747 176.435 175.800 -0.186 0.000 1.109 49 F CA -0.917 56.889 58.000 -0.325 0.000 1.132 49 F CB 0.358 39.234 39.000 -0.206 0.000 1.291 49 F HN 0.540 nan 8.300 nan 0.000 0.496 50 F N 1.053 120.997 119.950 -0.010 0.000 2.811 50 F HA 0.066 4.594 4.527 0.000 0.000 0.301 50 F C 0.760 176.512 175.800 -0.080 0.000 1.151 50 F CA 0.034 58.016 58.000 -0.031 0.000 1.412 50 F CB -0.151 38.612 39.000 -0.396 0.000 1.113 50 F HN 0.382 nan 8.300 nan 0.000 0.579 51 E N -0.415 119.865 120.200 0.132 0.000 2.390 51 E HA 0.667 5.018 4.350 0.001 0.000 0.277 51 E C -1.179 175.515 176.600 0.157 0.000 0.939 51 E CA -1.432 55.030 56.400 0.104 0.000 0.769 51 E CB 1.571 31.310 29.700 0.065 0.000 1.251 51 E HN -0.097 nan 8.360 nan 0.000 0.450 52 A N 1.461 124.347 122.820 0.110 0.000 2.524 52 A HA 0.383 4.704 4.320 0.001 0.000 0.250 52 A C 0.187 177.841 177.584 0.117 0.000 1.078 52 A CA 0.256 52.348 52.037 0.091 0.000 0.761 52 A CB 0.277 19.306 19.000 0.048 0.000 1.012 52 A HN 0.485 nan 8.150 nan 0.000 0.500 53 S N 2.015 117.781 115.700 0.110 0.000 2.605 53 S HA 0.237 4.707 4.470 0.001 0.000 0.142 53 S C 0.999 175.606 174.600 0.011 0.000 1.452 53 S CA 0.102 58.384 58.200 0.137 0.000 1.240 53 S CB -0.303 63.085 63.200 0.312 0.000 1.538 53 S HN 0.760 nan 8.310 nan 0.000 0.394 54 T N 2.448 116.988 114.554 -0.024 0.000 2.665 54 T HA -0.196 4.154 4.350 0.001 0.000 0.268 54 T C 1.902 176.574 174.700 -0.048 0.000 1.035 54 T CA 1.863 63.921 62.100 -0.071 0.000 1.151 54 T CB -0.248 68.600 68.868 -0.033 0.000 0.862 54 T HN 0.662 nan 8.240 nan 0.000 0.438 55 R N 0.498 121.008 120.500 0.018 0.000 2.070 55 R HA -0.124 4.216 4.340 0.001 0.000 0.233 55 R C 2.442 178.779 176.300 0.062 0.000 1.137 55 R CA 1.973 58.098 56.100 0.041 0.000 0.945 55 R CB -0.703 29.643 30.300 0.076 0.000 0.845 55 R HN 0.275 nan 8.270 nan 0.000 0.430 56 T N 0.725 115.364 114.554 0.140 0.000 2.746 56 T HA -0.147 4.203 4.350 0.001 0.000 0.267 56 T C 1.767 176.612 174.700 0.242 0.000 1.039 56 T CA 1.541 63.800 62.100 0.265 0.000 1.142 56 T CB -0.263 68.886 68.868 0.468 0.000 0.866 56 T HN 0.348 nan 8.240 nan 0.000 0.444 57 R N 0.628 121.053 120.500 -0.125 0.000 2.073 57 R HA 0.005 4.345 4.340 0.001 0.000 0.234 57 R C 2.356 178.556 176.300 -0.168 0.000 1.134 57 R CA 1.164 56.907 56.100 -0.596 0.000 0.952 57 R CB -0.412 29.114 30.300 -1.290 0.000 0.850 57 R HN 0.359 nan 8.270 nan 0.000 0.433 58 L N 0.117 121.271 121.223 -0.115 0.000 2.083 58 L HA -0.153 4.187 4.340 0.001 0.000 0.209 58 L C 2.700 179.564 176.870 -0.010 0.000 1.083 58 L CA 1.370 56.179 54.840 -0.052 0.000 0.752 58 L CB -0.524 41.506 42.059 -0.048 0.000 0.899 58 L HN 0.300 nan 8.230 nan 0.000 0.433 59 S N -0.178 115.517 115.700 -0.009 0.000 2.356 59 S HA -0.174 4.296 4.470 0.001 0.000 0.223 59 S C 1.947 176.513 174.600 -0.057 0.000 1.032 59 S CA 1.311 59.471 58.200 -0.066 0.000 1.005 59 S CB -0.267 62.868 63.200 -0.108 0.000 0.867 59 S HN 0.265 nan 8.310 nan 0.000 0.449 60 F N 1.885 121.841 119.950 0.009 0.000 2.102 60 F HA -0.008 4.519 4.527 0.000 0.000 0.298 60 F C 2.587 178.375 175.800 -0.020 0.000 1.105 60 F CA 1.661 59.675 58.000 0.024 0.000 1.239 60 F CB -0.511 38.553 39.000 0.108 0.000 0.991 60 F HN 0.314 nan 8.300 nan 0.000 0.474 61 E N -0.782 119.512 120.200 0.156 0.000 2.110 61 E HA -0.173 4.178 4.350 0.001 0.000 0.193 61 E C 2.129 178.778 176.600 0.082 0.000 0.988 61 E CA 1.742 58.176 56.400 0.056 0.000 0.804 61 E CB -0.390 29.339 29.700 0.049 0.000 0.745 61 E HN 0.336 nan 8.360 nan 0.000 0.458 62 T N 0.705 115.313 114.554 0.090 0.000 2.708 62 T HA -0.136 4.214 4.350 0.001 0.000 0.266 62 T C 2.159 176.884 174.700 0.043 0.000 1.037 62 T CA 1.379 63.531 62.100 0.086 0.000 1.146 62 T CB -0.199 68.672 68.868 0.006 0.000 0.865 62 T HN 0.055 nan 8.240 nan 0.000 0.435 63 S N 1.156 116.849 115.700 -0.011 0.000 2.359 63 S HA -0.057 4.413 4.470 0.001 0.000 0.224 63 S C 2.042 176.645 174.600 0.005 0.000 1.035 63 S CA 1.061 59.243 58.200 -0.030 0.000 1.018 63 S CB -0.479 62.687 63.200 -0.057 0.000 0.876 63 S HN 0.420 nan 8.310 nan 0.000 0.448 64 I N 0.932 121.496 120.570 -0.009 0.000 2.179 64 I HA -0.217 3.954 4.170 0.001 0.000 0.242 64 I C 2.394 178.450 176.117 -0.101 0.000 1.088 64 I CA 1.297 62.554 61.300 -0.071 0.000 1.357 64 I CB -0.481 37.427 38.000 -0.152 0.000 1.051 64 I HN 0.348 nan 8.210 nan 0.000 0.409 65 H N 0.775 119.858 119.070 0.023 0.000 2.423 65 H HA -0.015 4.542 4.556 0.001 0.000 0.297 65 H C 2.217 177.550 175.328 0.009 0.000 1.075 65 H CA 0.928 56.983 56.048 0.012 0.000 1.342 65 H CB -0.143 29.621 29.762 0.004 0.000 1.395 65 H HN 0.219 nan 8.280 nan 0.000 0.530 66 R N 0.686 121.253 120.500 0.113 0.000 2.189 66 R HA -0.005 4.335 4.340 0.001 0.000 0.223 66 R C 2.014 178.350 176.300 0.059 0.000 1.092 66 R CA 0.338 56.482 56.100 0.073 0.000 0.989 66 R CB -0.309 30.020 30.300 0.047 0.000 0.876 66 R HN 0.341 nan 8.270 nan 0.000 0.457 67 L N -0.834 120.418 121.223 0.048 0.000 2.607 67 L HA 0.203 4.543 4.340 0.001 0.000 0.228 67 L C 1.034 177.921 176.870 0.029 0.000 1.123 67 L CA 0.442 55.305 54.840 0.038 0.000 0.890 67 L CB 0.283 42.363 42.059 0.035 0.000 1.103 67 L HN 0.326 nan 8.230 nan 0.000 0.468 68 G N 0.063 108.886 108.800 0.039 0.000 2.157 68 G HA2 -0.232 3.728 3.960 0.001 0.000 0.239 68 G HA3 -0.232 3.728 3.960 0.001 0.000 0.239 68 G C 0.300 175.211 174.900 0.020 0.000 0.982 68 G CA 0.013 45.129 45.100 0.027 0.000 0.650 68 G HN 0.462 nan 8.290 nan 0.000 0.527 69 A N -0.170 122.658 122.820 0.014 0.000 2.264 69 A HA 0.867 5.188 4.320 0.001 0.000 0.304 69 A C 0.700 178.272 177.584 -0.020 0.000 1.100 69 A CA 0.608 52.646 52.037 0.001 0.000 0.839 69 A CB 0.964 19.959 19.000 -0.010 0.000 1.121 69 A HN 0.906 nan 8.150 nan 0.000 0.496 70 S N -0.855 114.848 115.700 0.004 0.000 2.610 70 S HA 0.522 4.993 4.470 0.001 0.000 0.273 70 S C -0.359 174.201 174.600 -0.068 0.000 1.274 70 S CA -0.419 57.790 58.200 0.015 0.000 1.023 70 S CB 1.212 64.452 63.200 0.067 0.000 0.962 70 S HN 0.553 nan 8.310 nan 0.000 0.523 71 V N 3.104 122.978 119.914 -0.066 0.000 2.495 71 V HA 0.590 4.710 4.120 0.001 0.000 0.298 71 V C -0.339 175.765 176.094 0.017 0.000 1.031 71 V CA -0.632 61.626 62.300 -0.069 0.000 0.871 71 V CB 1.492 33.248 31.823 -0.111 0.000 0.988 71 V HN 0.723 nan 8.190 nan 0.000 0.432 72 V N 1.951 121.877 119.914 0.021 0.000 2.823 72 V HA 1.147 5.267 4.120 0.001 0.000 0.312 72 V C 0.087 176.196 176.094 0.025 0.000 1.072 72 V CA 0.105 62.436 62.300 0.050 0.000 0.937 72 V CB 1.309 33.188 31.823 0.093 0.000 1.013 72 V HN 1.201 nan 8.190 nan 0.000 0.430 73 G N 2.453 111.277 108.800 0.040 0.000 2.348 73 G HA2 0.666 4.626 3.960 0.001 0.000 0.296 73 G HA3 0.666 4.626 3.960 0.001 0.000 0.296 73 G C -1.644 173.304 174.900 0.080 0.000 1.258 73 G CA -0.113 44.967 45.100 -0.032 0.000 0.868 73 G HN 1.883 nan 8.290 nan 0.000 0.488 74 F N -1.026 118.896 119.950 -0.045 0.000 2.596 74 F HA 0.692 5.219 4.527 0.000 0.000 0.311 74 F C 0.626 176.396 175.800 -0.050 0.000 1.116 74 F CA -0.414 57.541 58.000 -0.075 0.000 0.957 74 F CB 1.834 40.753 39.000 -0.135 0.000 1.250 74 F HN 0.523 nan 8.300 nan 0.000 0.444 75 S N -0.803 114.947 115.700 0.084 0.000 2.556 75 S HA 0.264 4.734 4.470 0.001 0.000 0.216 75 S C -0.274 174.370 174.600 0.073 0.000 0.970 75 S CA 0.259 58.458 58.200 -0.002 0.000 0.912 75 S CB -0.103 63.060 63.200 -0.061 0.000 0.790 75 S HN 0.784 nan 8.310 nan 0.000 0.504 87 E N 0.399 120.612 120.200 0.021 0.000 2.384 87 E HA 0.406 4.756 4.350 0.001 0.000 0.266 87 E C 1.075 177.685 176.600 0.015 0.000 1.012 87 E CA 0.121 56.534 56.400 0.022 0.000 0.901 87 E CB 0.459 30.180 29.700 0.035 0.000 0.967 87 E HN 0.661 nan 8.360 nan 0.000 0.435 88 T N 2.112 116.668 114.554 0.002 0.000 2.903 88 T HA -0.046 4.304 4.350 0.001 0.000 0.314 88 T C 1.144 175.835 174.700 -0.015 0.000 1.078 88 T CA -0.657 61.432 62.100 -0.019 0.000 1.114 88 T CB 0.815 69.669 68.868 -0.024 0.000 0.987 88 T HN 0.543 nan 8.240 nan 0.000 0.548 89 L N 2.634 123.814 121.223 -0.072 0.000 2.046 89 L HA 0.096 4.436 4.340 0.001 0.000 0.208 89 L C 2.737 179.608 176.870 0.001 0.000 1.077 89 L CA 2.278 57.061 54.840 -0.094 0.000 0.747 89 L CB -1.618 40.282 42.059 -0.265 0.000 0.896 89 L HN 0.957 nan 8.230 nan 0.000 0.432 90 A N -0.617 122.214 122.820 0.018 0.000 1.892 90 A HA -0.283 4.037 4.320 0.001 0.000 0.218 90 A C 2.023 179.704 177.584 0.162 0.000 1.188 90 A CA 2.189 54.298 52.037 0.120 0.000 0.631 90 A CB -0.987 18.032 19.000 0.030 0.000 0.822 90 A HN 0.534 nan 8.150 nan 0.000 0.447 91 D N -0.887 119.563 120.400 0.083 0.000 2.117 91 D HA -0.071 4.570 4.640 0.001 0.000 0.197 91 D C 2.100 178.457 176.300 0.095 0.000 0.987 91 D CA 1.756 55.805 54.000 0.081 0.000 0.829 91 D CB -0.629 40.199 40.800 0.046 0.000 0.961 91 D HN 0.432 nan 8.370 nan 0.000 0.460 92 T N 0.657 115.268 114.554 0.096 0.000 2.708 92 T HA -0.120 4.230 4.350 0.001 0.000 0.266 92 T C 1.848 176.600 174.700 0.088 0.000 1.037 92 T CA 0.952 63.123 62.100 0.118 0.000 1.146 92 T CB -0.043 68.945 68.868 0.201 0.000 0.865 92 T HN 0.106 nan 8.240 nan 0.000 0.435 93 M N 1.176 120.814 119.600 0.062 0.000 2.319 93 M HA 0.108 4.588 4.480 0.001 0.000 0.265 93 M C 2.532 178.775 176.300 -0.095 0.000 1.068 93 M CA 0.801 56.039 55.300 -0.103 0.000 1.118 93 M CB -1.232 31.198 32.600 -0.283 0.000 1.395 93 M HN 0.132 nan 8.290 nan 0.000 0.435 94 S N 0.594 116.412 115.700 0.195 0.000 2.382 94 S HA -0.078 4.392 4.470 0.001 0.000 0.228 94 S C 2.151 176.799 174.600 0.080 0.000 1.027 94 S CA 1.077 59.439 58.200 0.270 0.000 0.991 94 S CB -0.184 63.149 63.200 0.222 0.000 0.823 94 S HN 0.262 nan 8.310 nan 0.000 0.469 95 V N 1.801 121.738 119.914 0.038 0.000 2.323 95 V HA -0.084 4.037 4.120 0.001 0.000 0.244 95 V C 2.015 177.990 176.094 -0.199 0.000 1.041 95 V CA 1.399 63.706 62.300 0.011 0.000 1.025 95 V CB -0.539 31.335 31.823 0.085 0.000 0.656 95 V HN 0.443 nan 8.190 nan 0.000 0.451 96 I N 0.013 120.422 120.570 -0.269 0.000 2.361 96 I HA -0.190 3.980 4.170 0.001 0.000 0.251 96 I C 2.441 178.199 176.117 -0.599 0.000 1.133 96 I CA 1.235 62.180 61.300 -0.591 0.000 1.413 96 I CB -0.345 37.496 38.000 -0.265 0.000 1.073 96 I HN 0.230 nan 8.210 nan 0.000 0.424 97 S N 0.104 115.592 115.700 -0.354 0.000 2.442 97 S HA -0.154 4.316 4.470 0.001 0.000 0.236 97 S C 2.038 176.529 174.600 -0.181 0.000 1.007 97 S CA 1.815 59.859 58.200 -0.259 0.000 0.965 97 S CB -0.424 62.655 63.200 -0.201 0.000 0.773 97 S HN 0.656 nan 8.310 nan 0.000 0.504 98 T N -0.822 113.620 114.554 -0.187 0.000 3.088 98 T HA 0.010 4.360 4.350 0.001 0.000 0.259 98 T C 1.157 175.855 174.700 -0.002 0.000 1.122 98 T CA 0.397 62.464 62.100 -0.055 0.000 1.095 98 T CB -0.402 68.492 68.868 0.043 0.000 0.930 98 T HN 0.722 nan 8.240 nan 0.000 0.508 99 Y N 0.087 120.392 120.300 0.009 0.000 2.610 99 Y HA 0.676 5.226 4.550 0.001 0.000 0.254 99 Y C 0.057 175.961 175.900 0.006 0.000 1.110 99 Y CA -1.214 56.892 58.100 0.010 0.000 1.238 99 Y CB 0.073 38.542 38.460 0.016 0.000 1.322 99 Y HN 0.204 nan 8.280 nan 0.000 0.547 100 V N -2.367 117.517 119.914 -0.050 0.000 3.103 100 V HA 0.508 4.628 4.120 0.001 0.000 0.318 100 V C 0.068 176.144 176.094 -0.030 0.000 1.114 100 V CA -0.582 61.721 62.300 0.006 0.000 1.020 100 V CB 2.173 33.979 31.823 -0.027 0.000 1.085 100 V HN 0.079 nan 8.190 nan 0.000 0.446 101 D N 1.116 121.512 120.400 -0.007 0.000 2.305 101 D HA 0.448 5.089 4.640 0.001 0.000 0.206 101 D C 0.628 176.903 176.300 -0.043 0.000 0.974 101 D CA 1.579 55.571 54.000 -0.014 0.000 0.871 101 D CB 1.106 41.923 40.800 0.029 0.000 0.947 101 D HN 1.000 nan 8.370 nan 0.000 0.516 102 A N 0.084 122.875 122.820 -0.049 0.000 2.601 102 A HA 0.659 4.979 4.320 0.001 0.000 0.291 102 A C -1.677 175.854 177.584 -0.088 0.000 1.075 102 A CA -0.629 51.371 52.037 -0.061 0.000 0.671 102 A CB 1.183 20.170 19.000 -0.021 0.000 1.277 102 A HN 0.005 nan 8.150 nan 0.000 0.417 103 I N 1.048 121.552 120.570 -0.111 0.000 2.478 103 I HA 0.404 4.575 4.170 0.001 0.000 0.287 103 I C -0.917 175.087 176.117 -0.188 0.000 1.042 103 I CA -0.912 60.295 61.300 -0.155 0.000 1.067 103 I CB 2.069 39.953 38.000 -0.193 0.000 1.233 103 I HN 0.335 nan 8.210 nan 0.000 0.431 104 V N 6.995 126.760 119.914 -0.248 0.000 2.407 104 V HA 0.443 4.563 4.120 0.001 0.000 0.278 104 V C -0.061 175.770 176.094 -0.439 0.000 1.037 104 V CA -0.350 61.702 62.300 -0.414 0.000 0.900 104 V CB 1.501 32.982 31.823 -0.569 0.000 0.983 104 V HN 0.721 nan 8.190 nan 0.000 0.459 105 M N 6.010 125.342 119.600 -0.446 0.000 2.263 105 M HA 0.695 5.175 4.480 0.001 0.000 0.295 105 M C -0.924 175.105 176.300 -0.452 0.000 1.028 105 M CA -0.709 54.365 55.300 -0.377 0.000 0.921 105 M CB 1.686 34.172 32.600 -0.189 0.000 1.601 105 M HN 0.626 nan 8.290 nan 0.000 0.440 106 R N 3.079 123.241 120.500 -0.563 0.000 2.480 106 R HA 0.526 4.866 4.340 0.001 0.000 0.306 106 R C -1.988 174.262 176.300 -0.083 0.000 0.958 106 R CA -0.304 55.520 56.100 -0.460 0.000 0.861 106 R CB 1.062 30.846 30.300 -0.860 0.000 1.171 106 R HN 0.785 nan 8.270 nan 0.000 0.445 107 H N 5.607 124.610 119.070 -0.111 0.000 2.877 107 H HA 0.308 4.864 4.556 0.001 0.000 0.347 107 H C -2.287 173.006 175.328 -0.058 0.000 1.042 107 H CA -2.147 53.861 56.048 -0.066 0.000 1.276 107 H CB 2.720 32.337 29.762 -0.241 0.000 1.681 107 H HN 0.496 nan 8.280 nan 0.000 0.521 108 P HA 0.008 nan 4.420 nan 0.000 0.231 108 P C 0.378 177.766 177.300 0.146 0.000 1.168 108 P CA 0.857 64.014 63.100 0.095 0.000 0.779 108 P CB 1.041 32.765 31.700 0.041 0.000 0.844 109 Q N -1.311 118.671 119.800 0.302 0.000 2.532 109 Q HA 0.125 4.465 4.340 0.001 0.000 0.247 109 Q C 0.642 176.599 176.000 -0.071 0.000 0.872 109 Q CA 0.077 55.939 55.803 0.098 0.000 0.963 109 Q CB 0.365 29.167 28.738 0.107 0.000 1.159 109 Q HN 0.148 nan 8.270 nan 0.000 0.598 110 E N 0.993 121.009 120.200 -0.306 0.000 2.366 110 E HA 0.283 4.634 4.350 0.001 0.000 0.266 110 E C -0.182 176.279 176.600 -0.231 0.000 1.051 110 E CA -0.068 56.082 56.400 -0.417 0.000 0.884 110 E CB 1.103 30.290 29.700 -0.855 0.000 1.006 110 E HN 0.209 nan 8.360 nan 0.000 0.417 111 G N 0.599 109.295 108.800 -0.173 0.000 2.370 111 G HA2 0.326 4.286 3.960 0.001 0.000 0.272 111 G HA3 0.326 4.286 3.960 0.001 0.000 0.272 111 G C 0.750 175.579 174.900 -0.117 0.000 1.208 111 G CA 0.130 45.162 45.100 -0.112 0.000 0.856 111 G HN 0.500 nan 8.290 nan 0.000 0.500 112 A N 2.328 125.093 122.820 -0.092 0.000 1.968 112 A HA 0.033 4.353 4.320 0.001 0.000 0.217 112 A C 2.586 180.123 177.584 -0.078 0.000 1.169 112 A CA 1.890 53.870 52.037 -0.095 0.000 0.638 112 A CB -0.503 18.450 19.000 -0.078 0.000 0.812 112 A HN 0.751 nan 8.150 nan 0.000 0.446 113 S N -0.084 115.585 115.700 -0.053 0.000 2.359 113 S HA -0.220 4.250 4.470 0.001 0.000 0.224 113 S C 2.200 176.775 174.600 -0.042 0.000 1.035 113 S CA 1.647 59.826 58.200 -0.036 0.000 1.018 113 S CB -0.334 62.853 63.200 -0.021 0.000 0.876 113 S HN 0.643 nan 8.310 nan 0.000 0.448 114 R N 0.144 120.612 120.500 -0.054 0.000 2.081 114 R HA -0.047 4.294 4.340 0.001 0.000 0.235 114 R C 2.398 178.668 176.300 -0.049 0.000 1.131 114 R CA 1.521 57.588 56.100 -0.055 0.000 0.960 114 R CB -0.641 29.617 30.300 -0.071 0.000 0.856 114 R HN 0.414 nan 8.270 nan 0.000 0.436 115 L N 0.738 121.929 121.223 -0.053 0.000 2.017 115 L HA -0.082 4.259 4.340 0.001 0.000 0.208 115 L C 2.277 179.188 176.870 0.069 0.000 1.073 115 L CA 2.019 56.858 54.840 -0.002 0.000 0.745 115 L CB -0.519 41.507 42.059 -0.055 0.000 0.894 115 L HN 0.128 nan 8.230 nan 0.000 0.432 116 A N -0.503 122.288 122.820 -0.048 0.000 1.968 116 A HA 0.014 4.334 4.320 0.001 0.000 0.217 116 A C 2.401 179.983 177.584 -0.003 0.000 1.169 116 A CA 1.281 53.224 52.037 -0.158 0.000 0.638 116 A CB -1.114 17.687 19.000 -0.332 0.000 0.812 116 A HN 0.567 nan 8.150 nan 0.000 0.446 117 A N -0.553 122.271 122.820 0.007 0.000 2.131 117 A HA -0.203 4.118 4.320 0.001 0.000 0.220 117 A C 1.934 179.502 177.584 -0.027 0.000 1.158 117 A CA 1.598 53.645 52.037 0.016 0.000 0.665 117 A CB -0.454 18.540 19.000 -0.011 0.000 0.795 117 A HN 0.697 nan 8.150 nan 0.000 0.460 118 Q N -2.058 117.685 119.800 -0.097 0.000 2.392 118 Q HA 0.224 4.564 4.340 0.001 0.000 0.203 118 Q C -0.855 174.838 176.000 -0.512 0.000 0.917 118 Q CA 0.009 55.621 55.803 -0.318 0.000 0.939 118 Q CB 0.339 28.784 28.738 -0.489 0.000 1.063 118 Q HN 0.653 nan 8.270 nan 0.000 0.516 119 F N 0.382 120.338 119.950 0.009 0.000 2.508 119 F HA 0.270 4.797 4.527 0.000 0.000 0.325 119 F C 0.575 176.488 175.800 0.189 0.000 1.090 119 F CA -1.247 56.794 58.000 0.069 0.000 0.945 119 F CB 1.500 40.519 39.000 0.031 0.000 1.156 119 F HN -0.193 nan 8.300 nan 0.000 0.463 120 S N 0.626 116.480 115.700 0.257 0.000 2.614 120 S HA 0.370 4.840 4.470 0.001 0.000 0.265 120 S C 1.063 175.678 174.600 0.024 0.000 1.303 120 S CA -0.154 58.112 58.200 0.110 0.000 1.000 120 S CB 1.241 64.457 63.200 0.026 0.000 0.935 120 S HN 0.914 nan 8.310 nan 0.000 0.551 121 G N 0.803 109.454 108.800 -0.249 0.000 3.026 121 G HA2 -0.005 3.956 3.960 0.001 0.000 0.208 121 G HA3 -0.005 3.956 3.960 0.001 0.000 0.208 121 G C 0.856 175.488 174.900 -0.447 0.000 1.169 121 G CA -0.347 44.424 45.100 -0.548 0.000 0.788 121 G HN 0.700 nan 8.290 nan 0.000 0.533 122 N N 0.209 118.676 118.700 -0.388 0.000 2.289 122 N HA -0.068 4.672 4.740 0.001 0.000 0.184 122 N C 0.513 175.667 175.510 -0.593 0.000 1.016 122 N CA 0.580 53.226 53.050 -0.673 0.000 0.872 122 N CB 0.227 38.530 38.487 -0.306 0.000 0.973 122 N HN 0.145 nan 8.380 nan 0.000 0.433 123 V N 2.966 122.704 119.914 -0.292 0.000 2.276 123 V HA 0.274 4.394 4.120 0.001 0.000 0.268 123 V C -2.352 173.683 176.094 -0.099 0.000 1.032 123 V CA -1.725 60.461 62.300 -0.189 0.000 0.810 123 V CB 1.435 33.176 31.823 -0.137 0.000 1.060 123 V HN -0.082 nan 8.190 nan 0.000 0.446 124 P HA 0.257 nan 4.420 nan 0.000 0.268 124 P C -0.379 176.979 177.300 0.097 0.000 1.205 124 P CA 0.190 63.298 63.100 0.015 0.000 0.771 124 P CB 0.800 32.484 31.700 -0.026 0.000 0.858 125 I N 2.693 123.439 120.570 0.292 0.000 2.339 125 I HA 0.221 4.391 4.170 0.001 0.000 0.290 125 I C -0.238 175.895 176.117 0.026 0.000 0.994 125 I CA -0.843 60.462 61.300 0.008 0.000 1.191 125 I CB 1.486 39.340 38.000 -0.243 0.000 1.343 125 I HN -0.037 nan 8.210 nan 0.000 0.458 126 V N 5.723 125.612 119.914 -0.043 0.000 2.347 126 V HA 0.221 4.342 4.120 0.001 0.000 0.280 126 V C 0.153 176.189 176.094 -0.097 0.000 1.021 126 V CA -0.769 61.522 62.300 -0.015 0.000 0.847 126 V CB 1.463 33.307 31.823 0.035 0.000 0.990 126 V HN 0.668 nan 8.190 nan 0.000 0.444 127 N N 4.195 122.878 118.700 -0.029 0.000 2.420 127 N HA 0.273 5.013 4.740 0.001 0.000 0.262 127 N C 0.550 176.047 175.510 -0.021 0.000 1.144 127 N CA 0.281 53.295 53.050 -0.060 0.000 0.952 127 N CB 1.667 40.147 38.487 -0.011 0.000 1.081 127 N HN 0.768 nan 8.380 nan 0.000 0.480 128 A N 2.510 125.223 122.820 -0.180 0.000 2.387 128 A HA 0.531 4.852 4.320 0.001 0.000 0.234 128 A C 0.626 178.000 177.584 -0.351 0.000 1.253 128 A CA 0.270 52.235 52.037 -0.120 0.000 0.894 128 A CB -0.686 18.080 19.000 -0.390 0.000 0.963 128 A HN 0.940 nan 8.150 nan 0.000 0.508 129 G N 0.591 109.212 108.800 -0.298 0.000 2.873 129 G HA2 0.374 4.334 3.960 0.001 0.000 0.507 129 G HA3 0.374 4.334 3.960 0.001 0.000 0.507 129 G C -1.225 173.584 174.900 -0.151 0.000 1.440 129 G CA -0.183 44.723 45.100 -0.323 0.000 1.016 129 G HN 0.553 nan 8.290 nan 0.000 0.615 130 D N 0.299 120.657 120.400 -0.070 0.000 2.758 130 D HA 0.697 5.337 4.640 0.001 0.000 0.262 130 D C 1.553 177.849 176.300 -0.007 0.000 1.113 130 D CA 0.166 54.145 54.000 -0.036 0.000 1.114 130 D CB 0.649 41.419 40.800 -0.049 0.000 1.363 130 D HN 0.908 nan 8.370 nan 0.000 0.617 131 G N -0.808 107.986 108.800 -0.011 0.000 2.443 131 G HA2 0.032 3.993 3.960 0.001 0.000 0.219 131 G HA3 0.032 3.993 3.960 0.001 0.000 0.219 131 G C 1.168 176.069 174.900 0.002 0.000 1.131 131 G CA 0.905 46.005 45.100 -0.000 0.000 0.775 131 G HN 0.649 nan 8.290 nan 0.000 0.547 132 A N 0.110 122.928 122.820 -0.002 0.000 2.307 132 A HA 0.310 4.630 4.320 0.001 0.000 0.218 132 A C 1.052 178.656 177.584 0.033 0.000 1.228 132 A CA 0.641 52.684 52.037 0.010 0.000 0.857 132 A CB -0.521 18.479 19.000 -0.000 0.000 0.897 132 A HN 0.476 nan 8.150 nan 0.000 0.495 133 N N -0.860 117.861 118.700 0.036 0.000 2.782 133 N HA -0.139 4.602 4.740 0.001 0.000 0.251 133 N C -0.625 174.938 175.510 0.088 0.000 1.101 133 N CA 0.561 53.647 53.050 0.060 0.000 0.764 133 N CB -0.908 37.619 38.487 0.067 0.000 1.122 133 N HN 0.525 nan 8.380 nan 0.000 0.561 134 Q N 0.879 120.723 119.800 0.073 0.000 2.304 134 Q HA 0.140 4.481 4.340 0.001 0.000 0.260 134 Q C -0.289 175.805 176.000 0.158 0.000 0.965 134 Q CA 0.559 56.423 55.803 0.103 0.000 0.898 134 Q CB 0.810 29.589 28.738 0.069 0.000 1.196 134 Q HN 0.294 nan 8.270 nan 0.000 0.402 135 H N 4.449 123.565 119.070 0.077 0.000 2.562 135 H HA 0.209 4.766 4.556 0.000 0.000 0.230 135 H C -2.043 173.353 175.328 0.113 0.000 1.415 135 H CA -2.209 53.900 56.048 0.100 0.000 1.454 135 H CB 0.763 30.588 29.762 0.105 0.000 1.716 135 H HN 0.310 nan 8.280 nan 0.000 0.538 136 P HA -0.141 nan 4.420 nan 0.000 0.218 136 P C 1.437 178.830 177.300 0.155 0.000 1.149 136 P CA 1.568 64.778 63.100 0.183 0.000 0.817 136 P CB 0.112 31.912 31.700 0.166 0.000 0.785 137 T N -3.423 111.259 114.554 0.214 0.000 3.023 137 T HA -0.109 4.242 4.350 0.001 0.000 0.266 137 T C 2.059 176.744 174.700 -0.024 0.000 1.093 137 T CA 0.844 63.013 62.100 0.116 0.000 1.129 137 T CB -0.645 68.307 68.868 0.140 0.000 0.899 137 T HN -0.012 nan 8.240 nan 0.000 0.491 138 Q N 1.719 121.387 119.800 -0.220 0.000 2.050 138 Q HA -0.070 4.271 4.340 0.001 0.000 0.202 138 Q C 2.290 178.262 176.000 -0.047 0.000 0.980 138 Q CA 2.339 57.973 55.803 -0.283 0.000 0.840 138 Q CB -1.090 27.286 28.738 -0.603 0.000 0.898 138 Q HN 0.565 nan 8.270 nan 0.000 0.424 139 T N 0.914 115.465 114.554 -0.005 0.000 2.746 139 T HA -0.091 4.259 4.350 0.001 0.000 0.267 139 T C 1.732 176.486 174.700 0.090 0.000 1.039 139 T CA 1.317 63.451 62.100 0.057 0.000 1.142 139 T CB -0.267 68.643 68.868 0.071 0.000 0.866 139 T HN 0.213 nan 8.240 nan 0.000 0.444 140 L N 1.550 122.827 121.223 0.090 0.000 2.046 140 L HA -0.053 4.287 4.340 0.001 0.000 0.208 140 L C 2.603 179.561 176.870 0.148 0.000 1.077 140 L CA 1.089 55.997 54.840 0.113 0.000 0.747 140 L CB -0.693 41.419 42.059 0.088 0.000 0.896 140 L HN 0.338 nan 8.230 nan 0.000 0.432 141 L N -2.132 119.161 121.223 0.118 0.000 2.156 141 L HA -0.129 4.211 4.340 0.001 0.000 0.208 141 L C 1.821 178.831 176.870 0.232 0.000 1.095 141 L CA 1.654 56.603 54.840 0.182 0.000 0.770 141 L CB -0.968 41.156 42.059 0.108 0.000 0.914 141 L HN 0.217 nan 8.230 nan 0.000 0.439 142 D N 1.315 121.827 120.400 0.185 0.000 2.097 142 D HA -0.143 4.498 4.640 0.001 0.000 0.195 142 D C 2.538 178.937 176.300 0.166 0.000 0.989 142 D CA 1.476 55.605 54.000 0.213 0.000 0.827 142 D CB -0.261 40.675 40.800 0.227 0.000 0.966 142 D HN 0.386 nan 8.370 nan 0.000 0.456 143 L N -0.159 121.147 121.223 0.140 0.000 2.012 143 L HA -0.178 4.162 4.340 0.001 0.000 0.210 143 L C 2.406 179.349 176.870 0.122 0.000 1.073 143 L CA 0.875 55.773 54.840 0.096 0.000 0.748 143 L CB -0.417 41.706 42.059 0.106 0.000 0.891 143 L HN -0.020 nan 8.230 nan 0.000 0.431 144 F N 0.763 120.746 119.950 0.055 0.000 2.134 144 F HA -0.236 4.291 4.527 0.001 0.000 0.299 144 F C 2.449 178.295 175.800 0.077 0.000 1.097 144 F CA 2.017 60.056 58.000 0.065 0.000 1.264 144 F CB -0.544 38.513 39.000 0.095 0.000 1.001 144 F HN -0.048 nan 8.300 nan 0.000 0.479 145 T N 1.403 115.971 114.554 0.022 0.000 2.746 145 T HA -0.160 4.191 4.350 0.001 0.000 0.267 145 T C 2.160 176.809 174.700 -0.085 0.000 1.039 145 T CA 1.938 64.033 62.100 -0.008 0.000 1.142 145 T CB -0.435 68.549 68.868 0.192 0.000 0.866 145 T HN 0.277 nan 8.240 nan 0.000 0.444 146 I N 0.865 121.409 120.570 -0.044 0.000 2.179 146 I HA -0.203 3.967 4.170 0.001 0.000 0.242 146 I C 2.889 178.914 176.117 -0.153 0.000 1.088 146 I CA 1.339 62.588 61.300 -0.086 0.000 1.357 146 I CB -0.432 37.532 38.000 -0.060 0.000 1.051 146 I HN 0.273 nan 8.210 nan 0.000 0.409 147 Q N 0.977 120.675 119.800 -0.170 0.000 2.084 147 Q HA -0.293 4.047 4.340 0.001 0.000 0.202 147 Q C 2.163 178.028 176.000 -0.225 0.000 0.978 147 Q CA 2.143 57.838 55.803 -0.180 0.000 0.844 147 Q CB -0.063 28.600 28.738 -0.126 0.000 0.898 147 Q HN 0.549 nan 8.270 nan 0.000 0.426 148 E N -0.423 119.557 120.200 -0.366 0.000 2.038 148 E HA -0.203 4.147 4.350 0.001 0.000 0.195 148 E C 1.825 178.275 176.600 -0.250 0.000 1.000 148 E CA 2.062 58.236 56.400 -0.376 0.000 0.803 148 E CB -0.171 29.191 29.700 -0.563 0.000 0.750 148 E HN 0.491 nan 8.360 nan 0.000 0.448 149 T N -2.001 112.393 114.554 -0.267 0.000 3.014 149 T HA 0.001 4.352 4.350 0.001 0.000 0.263 149 T C 1.687 176.266 174.700 -0.201 0.000 1.078 149 T CA 0.509 62.438 62.100 -0.285 0.000 1.135 149 T CB 0.212 68.807 68.868 -0.454 0.000 0.895 149 T HN 0.075 nan 8.240 nan 0.000 0.480 150 Q N 0.430 120.129 119.800 -0.168 0.000 2.352 150 Q HA 0.330 4.670 4.340 0.001 0.000 0.212 150 Q C 1.869 177.806 176.000 -0.105 0.000 0.888 150 Q CA 0.758 56.484 55.803 -0.127 0.000 0.934 150 Q CB 0.493 29.160 28.738 -0.119 0.000 1.093 150 Q HN 0.738 nan 8.270 nan 0.000 0.523 151 G N 2.444 111.177 108.800 -0.111 0.000 2.179 151 G HA2 -0.308 3.652 3.960 0.001 0.000 0.260 151 G HA3 -0.308 3.652 3.960 0.001 0.000 0.260 151 G C 0.216 175.074 174.900 -0.071 0.000 0.977 151 G CA 0.614 45.664 45.100 -0.084 0.000 0.641 151 G HN 0.419 nan 8.290 nan 0.000 0.533 152 R N -2.036 118.409 120.500 -0.092 0.000 2.741 152 R HA 0.617 4.957 4.340 0.001 0.000 0.276 152 R C -0.363 175.843 176.300 -0.155 0.000 1.028 152 R CA -0.953 55.095 56.100 -0.087 0.000 0.865 152 R CB 0.119 30.387 30.300 -0.054 0.000 1.268 152 R HN 0.205 nan 8.270 nan 0.000 0.475 153 L N -0.001 121.087 121.223 -0.227 0.000 2.906 153 L HA 0.354 4.695 4.340 0.001 0.000 0.255 153 L C -0.546 176.160 176.870 -0.273 0.000 1.166 153 L CA -0.136 54.443 54.840 -0.436 0.000 0.977 153 L CB 0.425 41.847 42.059 -1.062 0.000 1.313 153 L HN 0.514 nan 8.230 nan 0.000 0.549 154 D N 0.088 120.446 120.400 -0.070 0.000 2.272 154 D HA 0.230 4.870 4.640 0.001 0.000 0.247 154 D C 0.010 176.305 176.300 -0.009 0.000 0.990 154 D CA -0.465 53.557 54.000 0.037 0.000 0.931 154 D CB 1.276 42.132 40.800 0.094 0.000 1.195 154 D HN -0.060 nan 8.370 nan 0.000 0.477 155 N N -0.189 118.514 118.700 0.004 0.000 2.727 155 N HA -0.161 4.580 4.740 0.001 0.000 0.249 155 N C -0.722 174.770 175.510 -0.031 0.000 1.048 155 N CA 0.261 53.307 53.050 -0.007 0.000 0.714 155 N CB -0.656 37.833 38.487 0.002 0.000 0.959 155 N HN 0.309 nan 8.380 nan 0.000 0.544 156 I N 0.476 121.007 120.570 -0.066 0.000 2.359 156 I HA 0.230 4.400 4.170 0.001 0.000 0.294 156 I C 0.274 176.342 176.117 -0.082 0.000 0.987 156 I CA -0.508 60.740 61.300 -0.088 0.000 1.225 156 I CB 1.253 39.173 38.000 -0.133 0.000 1.366 156 I HN 0.076 nan 8.210 nan 0.000 0.466 157 N N 6.856 125.539 118.700 -0.029 0.000 2.439 157 N HA 0.415 5.155 4.740 0.001 0.000 0.249 157 N C -0.586 174.928 175.510 0.008 0.000 1.003 157 N CA -0.133 52.958 53.050 0.070 0.000 0.942 157 N CB 1.638 40.162 38.487 0.062 0.000 1.115 157 N HN 0.573 nan 8.380 nan 0.000 0.505 158 I N 0.990 121.580 120.570 0.034 0.000 2.466 158 I HA 0.622 4.792 4.170 0.001 0.000 0.289 158 I C -0.822 175.412 176.117 0.194 0.000 1.026 158 I CA -0.836 60.483 61.300 0.031 0.000 1.078 158 I CB 1.261 39.224 38.000 -0.062 0.000 1.249 158 I HN 0.408 nan 8.210 nan 0.000 0.429 159 A N 8.196 131.112 122.820 0.160 0.000 2.312 159 A HA 0.807 5.127 4.320 0.001 0.000 0.326 159 A C -0.721 177.035 177.584 0.287 0.000 1.172 159 A CA -0.622 51.552 52.037 0.228 0.000 0.821 159 A CB 0.983 20.033 19.000 0.083 0.000 1.166 159 A HN 0.790 nan 8.150 nan 0.000 0.493 160 M N 2.750 122.576 119.600 0.376 0.000 2.134 160 M HA 0.419 4.900 4.480 0.001 0.000 0.310 160 M C -1.330 175.179 176.300 0.347 0.000 0.966 160 M CA -0.417 55.119 55.300 0.394 0.000 0.922 160 M CB 1.975 34.839 32.600 0.441 0.000 1.537 160 M HN 0.353 nan 8.290 nan 0.000 0.424 161 V N 2.533 122.610 119.914 0.272 0.000 2.540 161 V HA 0.966 5.087 4.120 0.001 0.000 0.302 161 V C 0.443 176.620 176.094 0.138 0.000 1.035 161 V CA 0.036 62.477 62.300 0.234 0.000 0.873 161 V CB 1.254 33.219 31.823 0.236 0.000 0.992 161 V HN 1.135 nan 8.190 nan 0.000 0.428 162 G N 4.504 113.323 108.800 0.032 0.000 2.637 162 G HA2 -0.116 3.845 3.960 0.001 0.000 0.211 162 G HA3 -0.116 3.845 3.960 0.001 0.000 0.211 162 G C -0.750 174.055 174.900 -0.157 0.000 1.213 162 G CA 0.055 45.085 45.100 -0.117 0.000 1.207 162 G HN 0.772 nan 8.290 nan 0.000 0.559 163 D N 1.786 122.147 120.400 -0.066 0.000 2.411 163 D HA 0.551 5.191 4.640 0.001 0.000 0.225 163 D C 1.377 177.654 176.300 -0.038 0.000 1.156 163 D CA -0.338 53.639 54.000 -0.038 0.000 0.874 163 D CB 0.306 41.123 40.800 0.028 0.000 1.034 163 D HN 0.365 nan 8.370 nan 0.000 0.502 164 L N 3.333 124.517 121.223 -0.065 0.000 2.667 164 L HA 0.218 4.558 4.340 0.001 0.000 0.232 164 L C 1.951 178.805 176.870 -0.027 0.000 1.138 164 L CA -0.068 54.728 54.840 -0.072 0.000 0.921 164 L CB 0.177 42.158 42.059 -0.131 0.000 1.180 164 L HN 0.310 nan 8.230 nan 0.000 0.487 165 K N -0.090 120.231 120.400 -0.131 0.000 2.240 165 K HA 0.011 4.331 4.320 0.001 0.000 0.202 165 K C 1.322 177.711 176.600 -0.352 0.000 1.053 165 K CA 0.652 56.736 56.287 -0.338 0.000 0.973 165 K CB 0.232 32.299 32.500 -0.722 0.000 0.924 165 K HN 0.073 nan 8.250 nan 0.000 0.477 166 Y N 0.088 120.404 120.300 0.027 0.000 2.458 166 Y HA 0.336 4.886 4.550 0.001 0.000 0.256 166 Y C 0.753 176.609 175.900 -0.074 0.000 1.159 166 Y CA -0.269 57.835 58.100 0.007 0.000 1.261 166 Y CB 0.982 39.447 38.460 0.009 0.000 1.119 166 Y HN 0.026 nan 8.280 nan 0.000 0.524 167 G N 0.601 109.350 108.800 -0.084 0.000 2.350 167 G HA2 0.228 4.188 3.960 0.001 0.000 0.306 167 G HA3 0.228 4.188 3.960 0.001 0.000 0.306 167 G C 0.746 175.432 174.900 -0.357 0.000 1.094 167 G CA -0.517 44.505 45.100 -0.130 0.000 0.953 167 G HN 0.252 nan 8.290 nan 0.000 0.420 168 R N 1.497 121.891 120.500 -0.177 0.000 2.148 168 R HA -0.111 4.229 4.340 0.001 0.000 0.227 168 R C 2.674 178.906 176.300 -0.112 0.000 1.103 168 R CA 1.903 57.905 56.100 -0.164 0.000 0.983 168 R CB -0.135 30.188 30.300 0.040 0.000 0.874 168 R HN 0.627 nan 8.270 nan 0.000 0.451 169 T N -1.904 112.624 114.554 -0.043 0.000 2.833 169 T HA -0.087 4.264 4.350 0.001 0.000 0.269 169 T C 1.829 176.506 174.700 -0.039 0.000 1.054 169 T CA 1.381 63.487 62.100 0.010 0.000 1.135 169 T CB -0.408 68.499 68.868 0.065 0.000 0.869 169 T HN 0.065 nan 8.240 nan 0.000 0.466 170 V N 1.220 121.073 119.914 -0.101 0.000 2.548 170 V HA -0.137 3.983 4.120 0.001 0.000 0.249 170 V C 2.448 178.515 176.094 -0.045 0.000 1.055 170 V CA 1.605 63.837 62.300 -0.113 0.000 1.065 170 V CB -1.179 30.605 31.823 -0.065 0.000 0.681 170 V HN 0.653 nan 8.190 nan 0.000 0.462 171 H N 0.567 119.592 119.070 -0.075 0.000 2.357 171 H HA -0.098 4.458 4.556 0.000 0.000 0.301 171 H C 2.563 177.862 175.328 -0.047 0.000 1.082 171 H CA 1.338 57.326 56.048 -0.100 0.000 1.342 171 H CB -0.006 29.739 29.762 -0.028 0.000 1.389 171 H HN 0.395 nan 8.280 nan 0.000 0.511 172 S N 0.912 116.685 115.700 0.122 0.000 2.383 172 S HA -0.120 4.350 4.470 0.001 0.000 0.227 172 S C 2.093 176.733 174.600 0.067 0.000 1.026 172 S CA 0.754 59.012 58.200 0.097 0.000 0.981 172 S CB -0.211 63.045 63.200 0.094 0.000 0.818 172 S HN 0.168 nan 8.310 nan 0.000 0.472 173 L N 2.108 123.344 121.223 0.021 0.000 2.046 173 L HA -0.087 4.253 4.340 0.001 0.000 0.208 173 L C 2.224 179.141 176.870 0.078 0.000 1.077 173 L CA 1.876 56.719 54.840 0.005 0.000 0.747 173 L CB -1.440 40.521 42.059 -0.163 0.000 0.896 173 L HN 0.199 nan 8.230 nan 0.000 0.432 174 T N -0.773 113.808 114.554 0.045 0.000 2.708 174 T HA -0.223 4.127 4.350 0.001 0.000 0.266 174 T C 1.822 176.522 174.700 0.001 0.000 1.037 174 T CA 1.797 63.894 62.100 -0.006 0.000 1.146 174 T CB -0.202 68.534 68.868 -0.220 0.000 0.865 174 T HN 0.467 nan 8.240 nan 0.000 0.435 175 Q N 0.562 120.366 119.800 0.008 0.000 2.084 175 Q HA -0.036 4.304 4.340 0.001 0.000 0.202 175 Q C 2.732 178.800 176.000 0.113 0.000 0.978 175 Q CA 1.465 57.291 55.803 0.038 0.000 0.844 175 Q CB -0.335 28.435 28.738 0.053 0.000 0.898 175 Q HN 0.559 nan 8.270 nan 0.000 0.426 176 A N 0.849 123.758 122.820 0.147 0.000 1.877 176 A HA -0.157 4.163 4.320 0.001 0.000 0.216 176 A C 2.064 179.856 177.584 0.348 0.000 1.186 176 A CA 1.126 53.292 52.037 0.215 0.000 0.620 176 A CB -0.743 18.376 19.000 0.198 0.000 0.822 176 A HN 0.302 nan 8.150 nan 0.000 0.443 177 L N -0.670 120.752 121.223 0.332 0.000 2.191 177 L HA -0.183 4.157 4.340 0.001 0.000 0.212 177 L C 2.823 179.987 176.870 0.490 0.000 1.103 177 L CA 0.851 55.941 54.840 0.418 0.000 0.769 177 L CB -0.401 41.887 42.059 0.383 0.000 0.908 177 L HN 0.443 nan 8.230 nan 0.000 0.438 178 A N -0.386 122.663 122.820 0.381 0.000 2.209 178 A HA -0.123 4.197 4.320 0.001 0.000 0.212 178 A C 2.045 179.733 177.584 0.174 0.000 1.158 178 A CA 0.932 53.133 52.037 0.272 0.000 0.742 178 A CB -0.289 18.786 19.000 0.126 0.000 0.790 178 A HN 0.335 nan 8.150 nan 0.000 0.472 179 K N -1.336 119.159 120.400 0.157 0.000 2.444 179 K HA 0.214 4.535 4.320 0.001 0.000 0.193 179 K C -0.638 175.780 176.600 -0.304 0.000 1.024 179 K CA 0.065 56.303 56.287 -0.082 0.000 1.077 179 K CB 0.102 32.502 32.500 -0.166 0.000 0.833 179 K HN 0.504 nan 8.250 nan 0.000 0.517 180 F N 0.445 120.440 119.950 0.076 0.000 2.525 180 F HA 0.285 4.812 4.527 0.001 0.000 0.346 180 F C 0.185 176.018 175.800 0.055 0.000 1.072 180 F CA -1.230 56.805 58.000 0.058 0.000 1.033 180 F CB 0.928 39.960 39.000 0.052 0.000 1.324 180 F HN -0.199 nan 8.300 nan 0.000 0.491 181 N N -0.995 117.846 118.700 0.236 0.000 2.417 181 N HA 0.484 5.224 4.740 0.001 0.000 0.300 181 N C 0.220 175.788 175.510 0.098 0.000 1.102 181 N CA -0.098 53.030 53.050 0.130 0.000 0.886 181 N CB 1.656 40.198 38.487 0.092 0.000 1.203 181 N HN 0.894 nan 8.380 nan 0.000 0.496 182 G N 0.432 109.271 108.800 0.065 0.000 2.155 182 G HA2 -0.290 3.670 3.960 0.001 0.000 0.257 182 G HA3 -0.290 3.670 3.960 0.001 0.000 0.257 182 G C -0.408 174.499 174.900 0.012 0.000 0.983 182 G CA -0.266 44.855 45.100 0.034 0.000 0.676 182 G HN 0.574 nan 8.290 nan 0.000 0.528 183 N N 0.235 118.939 118.700 0.006 0.000 2.525 183 N HA 0.416 5.156 4.740 0.001 0.000 0.271 183 N C -0.247 175.183 175.510 -0.134 0.000 1.194 183 N CA 0.083 53.063 53.050 -0.116 0.000 0.964 183 N CB 0.758 39.121 38.487 -0.207 0.000 1.126 183 N HN 0.584 nan 8.380 nan 0.000 0.452 184 H N 1.206 120.073 119.070 -0.339 0.000 2.727 184 H HA 0.338 4.895 4.556 0.001 0.000 0.330 184 H C -1.013 173.990 175.328 -0.540 0.000 0.986 184 H CA -0.707 55.137 56.048 -0.340 0.000 1.251 184 H CB 0.451 30.057 29.762 -0.261 0.000 1.493 184 H HN 0.311 nan 8.280 nan 0.000 0.515 185 F N 5.120 125.016 119.950 -0.090 0.000 2.408 185 F HA 0.289 4.816 4.527 0.000 0.000 0.344 185 F C -0.685 174.731 175.800 -0.640 0.000 1.112 185 F CA -0.552 57.232 58.000 -0.360 0.000 1.096 185 F CB 0.778 39.393 39.000 -0.642 0.000 1.129 185 F HN 0.436 nan 8.300 nan 0.000 0.486 186 F N 3.799 123.644 119.950 -0.176 0.000 2.375 186 F HA 0.433 4.960 4.527 0.000 0.000 0.361 186 F C -0.835 174.980 175.800 0.025 0.000 1.117 186 F CA -0.826 57.149 58.000 -0.041 0.000 1.037 186 F CB 0.612 39.584 39.000 -0.047 0.000 1.192 186 F HN 0.164 nan 8.300 nan 0.000 0.452 187 F N 4.476 124.678 119.950 0.419 0.000 2.385 187 F HA 0.520 5.047 4.527 0.001 0.000 0.360 187 F C -0.030 175.943 175.800 0.289 0.000 1.122 187 F CA -1.511 56.659 58.000 0.284 0.000 1.090 187 F CB 0.953 40.056 39.000 0.171 0.000 1.150 187 F HN 0.230 nan 8.300 nan 0.000 0.472 188 I N 3.779 124.629 120.570 0.467 0.000 2.464 188 I HA 0.673 4.843 4.170 0.001 0.000 0.277 188 I C -0.352 175.982 176.117 0.361 0.000 1.040 188 I CA -0.249 61.305 61.300 0.423 0.000 1.153 188 I CB 0.834 39.074 38.000 0.400 0.000 1.274 188 I HN 0.680 nan 8.210 nan 0.000 0.469 189 A N 7.290 130.282 122.820 0.287 0.000 2.606 189 A HA 0.915 5.236 4.320 0.001 0.000 0.293 189 A C -2.898 174.726 177.584 0.066 0.000 1.082 189 A CA -1.322 50.716 52.037 0.001 0.000 0.685 189 A CB 1.554 20.532 19.000 -0.037 0.000 1.284 189 A HN 0.316 nan 8.150 nan 0.000 0.408 190 P HA 0.197 nan 4.420 nan 0.000 0.272 190 P C -0.221 177.109 177.300 0.050 0.000 1.230 190 P CA -0.037 63.106 63.100 0.073 0.000 0.788 190 P CB 0.590 32.291 31.700 0.002 0.000 0.949 191 D N 1.135 121.583 120.400 0.080 0.000 2.158 191 D HA -0.174 4.466 4.640 0.001 0.000 0.197 191 D C 1.843 178.163 176.300 0.033 0.000 0.995 191 D CA 2.038 56.071 54.000 0.054 0.000 0.846 191 D CB -0.661 40.175 40.800 0.060 0.000 0.941 191 D HN 0.452 nan 8.370 nan 0.000 0.456 192 A N -0.237 122.610 122.820 0.045 0.000 2.119 192 A HA 0.012 4.332 4.320 0.001 0.000 0.217 192 A C 1.728 179.346 177.584 0.057 0.000 1.153 192 A CA 0.549 52.624 52.037 0.063 0.000 0.692 192 A CB -0.170 18.883 19.000 0.088 0.000 0.799 192 A HN 0.257 nan 8.150 nan 0.000 0.458 193 L N -0.441 120.785 121.223 0.005 0.000 3.202 193 L HA 0.359 4.699 4.340 0.001 0.000 0.278 193 L C 0.707 177.517 176.870 -0.100 0.000 1.268 193 L CA -0.499 54.316 54.840 -0.042 0.000 1.034 193 L CB 0.149 42.188 42.059 -0.034 0.000 1.407 193 L HN 0.266 nan 8.230 nan 0.000 0.581 194 A N 0.807 123.571 122.820 -0.092 0.000 2.498 194 A HA 0.196 4.516 4.320 0.001 0.000 0.239 194 A C 0.370 177.823 177.584 -0.219 0.000 1.068 194 A CA -0.308 51.660 52.037 -0.116 0.000 0.766 194 A CB 0.137 19.092 19.000 -0.075 0.000 1.003 194 A HN 0.340 nan 8.150 nan 0.000 0.497 195 M N 3.730 123.137 119.600 -0.321 0.000 2.255 195 M HA 0.128 4.609 4.480 0.001 0.000 0.356 195 M C -2.147 173.870 176.300 -0.472 0.000 1.338 195 M CA -1.029 53.959 55.300 -0.519 0.000 0.962 195 M CB -0.369 31.629 32.600 -1.004 0.000 1.877 195 M HN 0.381 nan 8.290 nan 0.000 0.463 196 P HA 0.151 nan 4.420 nan 0.000 0.272 196 P C -0.374 176.676 177.300 -0.418 0.000 1.230 196 P CA 0.053 62.903 63.100 -0.416 0.000 0.788 196 P CB 0.430 31.887 31.700 -0.405 0.000 0.949 197 A N 1.977 124.661 122.820 -0.228 0.000 2.019 197 A HA -0.220 4.101 4.320 0.001 0.000 0.219 197 A C 1.959 179.439 177.584 -0.173 0.000 1.164 197 A CA 1.704 53.637 52.037 -0.173 0.000 0.644 197 A CB -1.769 17.186 19.000 -0.074 0.000 0.805 197 A HN 0.761 nan 8.150 nan 0.000 0.449 198 Y N -0.536 119.644 120.300 -0.200 0.000 2.242 198 Y HA -0.123 4.427 4.550 0.000 0.000 0.291 198 Y C 1.776 177.544 175.900 -0.219 0.000 1.137 198 Y CA 1.011 59.003 58.100 -0.180 0.000 1.181 198 Y CB -0.461 37.899 38.460 -0.166 0.000 0.989 198 Y HN 0.181 nan 8.280 nan 0.000 0.527 199 I N 0.973 120.927 120.570 -1.027 0.000 2.233 199 I HA -0.225 3.946 4.170 0.001 0.000 0.243 199 I C 2.475 178.278 176.117 -0.523 0.000 1.093 199 I CA 1.216 62.014 61.300 -0.838 0.000 1.380 199 I CB -1.138 36.263 38.000 -0.998 0.000 1.067 199 I HN 0.390 nan 8.210 nan 0.000 0.413 200 L N 0.193 121.109 121.223 -0.511 0.000 2.083 200 L HA -0.247 4.093 4.340 0.001 0.000 0.209 200 L C 2.635 179.373 176.870 -0.219 0.000 1.083 200 L CA 1.258 55.816 54.840 -0.469 0.000 0.752 200 L CB -0.730 41.081 42.059 -0.414 0.000 0.899 200 L HN 0.271 nan 8.230 nan 0.000 0.433 201 Q N 0.245 119.955 119.800 -0.150 0.000 2.124 201 Q HA -0.233 4.107 4.340 0.001 0.000 0.202 201 Q C 2.181 178.152 176.000 -0.048 0.000 0.977 201 Q CA 1.719 57.487 55.803 -0.059 0.000 0.850 201 Q CB -0.278 28.438 28.738 -0.035 0.000 0.901 201 Q HN 0.346 nan 8.270 nan 0.000 0.429 202 M N -0.375 119.176 119.600 -0.082 0.000 2.086 202 M HA -0.140 4.341 4.480 0.001 0.000 0.261 202 M C 1.761 178.034 176.300 -0.046 0.000 1.067 202 M CA 1.552 56.818 55.300 -0.056 0.000 1.116 202 M CB -0.495 32.060 32.600 -0.074 0.000 1.348 202 M HN 0.421 nan 8.290 nan 0.000 0.407 203 L N -0.022 121.149 121.223 -0.086 0.000 2.046 203 L HA -0.230 4.110 4.340 0.001 0.000 0.208 203 L C 2.295 179.210 176.870 0.074 0.000 1.077 203 L CA 1.532 56.362 54.840 -0.017 0.000 0.747 203 L CB -0.783 41.228 42.059 -0.079 0.000 0.896 203 L HN 0.363 nan 8.230 nan 0.000 0.432 204 E N 0.003 120.255 120.200 0.086 0.000 2.072 204 E HA -0.213 4.137 4.350 0.001 0.000 0.191 204 E C 2.093 178.720 176.600 0.046 0.000 0.985 204 E CA 0.965 57.423 56.400 0.096 0.000 0.801 204 E CB -0.028 29.734 29.700 0.102 0.000 0.750 204 E HN 0.489 nan 8.360 nan 0.000 0.452 205 E N 0.891 121.107 120.200 0.026 0.000 2.085 205 E HA -0.191 4.159 4.350 0.001 0.000 0.194 205 E C 1.642 178.253 176.600 0.019 0.000 0.994 205 E CA 1.044 57.454 56.400 0.017 0.000 0.801 205 E CB 0.028 29.733 29.700 0.008 0.000 0.743 205 E HN 0.102 nan 8.360 nan 0.000 0.453 206 K N 0.292 120.708 120.400 0.026 0.000 2.444 206 K HA -0.002 4.318 4.320 0.001 0.000 0.193 206 K C -0.350 176.273 176.600 0.038 0.000 1.024 206 K CA 0.190 56.495 56.287 0.031 0.000 1.077 206 K CB 0.310 32.833 32.500 0.039 0.000 0.833 206 K HN 0.088 nan 8.250 nan 0.000 0.517 207 E N 0.611 120.835 120.200 0.040 0.000 2.416 207 E HA -0.213 4.137 4.350 0.001 0.000 0.249 207 E C -0.761 175.863 176.600 0.041 0.000 1.124 207 E CA 0.266 56.684 56.400 0.030 0.000 0.732 207 E CB -1.639 28.069 29.700 0.012 0.000 1.286 207 E HN 0.363 nan 8.360 nan 0.000 0.394 208 I N 1.141 121.762 120.570 0.084 0.000 2.331 208 I HA 0.125 4.295 4.170 0.001 0.000 0.292 208 I C 0.905 177.095 176.117 0.121 0.000 0.998 208 I CA -0.370 61.005 61.300 0.125 0.000 1.267 208 I CB 1.115 39.239 38.000 0.207 0.000 1.386 208 I HN 0.117 nan 8.210 nan 0.000 0.476 209 E N 6.823 127.018 120.200 -0.008 0.000 2.360 209 E HA 0.197 4.548 4.350 0.001 0.000 0.269 209 E C -1.573 174.951 176.600 -0.128 0.000 1.022 209 E CA -0.150 56.118 56.400 -0.220 0.000 0.887 209 E CB 0.707 30.099 29.700 -0.514 0.000 0.990 209 E HN 0.470 nan 8.360 nan 0.000 0.426 210 Y N 0.322 120.472 120.300 -0.251 0.000 2.597 210 Y HA 0.647 5.197 4.550 0.000 0.000 0.340 210 Y C -1.218 174.583 175.900 -0.165 0.000 1.097 210 Y CA -1.065 56.918 58.100 -0.196 0.000 1.037 210 Y CB 1.235 39.638 38.460 -0.095 0.000 1.305 210 Y HN 0.394 nan 8.280 nan 0.000 0.463 211 S N 1.572 117.249 115.700 -0.038 0.000 2.550 211 S HA 0.732 5.202 4.470 0.001 0.000 0.270 211 S C -2.016 172.608 174.600 0.040 0.000 1.145 211 S CA -0.830 57.331 58.200 -0.065 0.000 0.852 211 S CB 1.923 65.116 63.200 -0.011 0.000 1.119 211 S HN 0.705 nan 8.310 nan 0.000 0.465 212 L N 2.947 124.130 121.223 -0.067 0.000 2.322 212 L HA 0.605 4.945 4.340 0.001 0.000 0.279 212 L C -0.107 176.568 176.870 -0.325 0.000 1.036 212 L CA 0.069 54.923 54.840 0.023 0.000 0.807 212 L CB 0.976 43.108 42.059 0.122 0.000 1.226 212 L HN 0.772 nan 8.230 nan 0.000 0.433 213 H N 1.935 121.140 119.070 0.225 0.000 2.851 213 H HA 0.280 4.837 4.556 0.000 0.000 0.372 213 H C -0.161 175.271 175.328 0.174 0.000 1.158 213 H CA -0.535 55.618 56.048 0.175 0.000 1.159 213 H CB 2.035 31.899 29.762 0.170 0.000 1.757 213 H HN 0.626 nan 8.280 nan 0.000 0.546 214 E N 0.848 121.180 120.200 0.220 0.000 2.216 214 E HA -0.021 4.330 4.350 0.001 0.000 0.192 214 E C 0.290 176.933 176.600 0.072 0.000 0.988 214 E CA 0.549 57.042 56.400 0.155 0.000 0.834 214 E CB 0.552 30.304 29.700 0.088 0.000 0.772 214 E HN 0.265 nan 8.360 nan 0.000 0.479 215 S N -0.781 114.962 115.700 0.071 0.000 2.564 215 S HA 0.187 4.657 4.470 0.001 0.000 0.274 215 S C 0.160 174.765 174.600 0.009 0.000 1.124 215 S CA -0.772 57.404 58.200 -0.040 0.000 0.869 215 S CB 1.598 64.739 63.200 -0.098 0.000 1.105 215 S HN 0.068 nan 8.310 nan 0.000 0.472 216 L N 2.817 124.025 121.223 -0.025 0.000 2.083 216 L HA 0.156 4.497 4.340 0.001 0.000 0.209 216 L C 2.346 179.159 176.870 -0.095 0.000 1.083 216 L CA 2.178 56.997 54.840 -0.034 0.000 0.752 216 L CB -0.859 41.189 42.059 -0.019 0.000 0.899 216 L HN 0.928 nan 8.230 nan 0.000 0.433 217 E N 0.313 120.461 120.200 -0.087 0.000 2.267 217 E HA -0.264 4.086 4.350 0.001 0.000 0.197 217 E C 1.750 178.288 176.600 -0.104 0.000 0.998 217 E CA 1.449 57.793 56.400 -0.093 0.000 0.830 217 E CB 0.021 29.676 29.700 -0.075 0.000 0.751 217 E HN 0.729 nan 8.360 nan 0.000 0.491 218 E N -0.298 119.843 120.200 -0.099 0.000 2.274 218 E HA -0.106 4.245 4.350 0.001 0.000 0.194 218 E C 1.876 178.349 176.600 -0.212 0.000 0.996 218 E CA 1.236 57.573 56.400 -0.104 0.000 0.840 218 E CB 0.259 29.944 29.700 -0.026 0.000 0.772 218 E HN 0.277 nan 8.360 nan 0.000 0.491 219 V N -3.924 115.802 119.914 -0.312 0.000 3.398 219 V HA 0.147 4.267 4.120 0.001 0.000 0.298 219 V C 1.736 177.562 176.094 -0.448 0.000 1.496 219 V CA -0.208 61.805 62.300 -0.478 0.000 1.044 219 V CB 0.333 31.682 31.823 -0.789 0.000 0.880 219 V HN -0.038 nan 8.190 nan 0.000 0.443 220 V N 1.524 121.253 119.914 -0.309 0.000 2.324 220 V HA -0.137 3.983 4.120 0.001 0.000 0.250 220 V C 0.353 176.279 176.094 -0.281 0.000 1.060 220 V CA 3.270 65.400 62.300 -0.283 0.000 1.042 220 V CB -1.442 30.251 31.823 -0.217 0.000 0.650 220 V HN 0.510 nan 8.190 nan 0.000 0.450 221 P HA -0.168 nan 4.420 nan 0.000 0.219 221 P C 1.333 178.511 177.300 -0.204 0.000 1.146 221 P CA 1.474 64.459 63.100 -0.191 0.000 0.808 221 P CB -0.068 31.545 31.700 -0.145 0.000 0.779 222 E N -1.071 118.963 120.200 -0.277 0.000 2.474 222 E HA 0.071 4.421 4.350 0.001 0.000 0.195 222 E C 0.149 176.557 176.600 -0.320 0.000 1.039 222 E CA -0.088 56.152 56.400 -0.266 0.000 0.881 222 E CB -0.288 29.262 29.700 -0.249 0.000 0.970 222 E HN 0.204 nan 8.360 nan 0.000 0.486 223 L N 1.920 122.923 121.223 -0.366 0.000 2.371 223 L HA 0.147 4.487 4.340 0.001 0.000 0.272 223 L C 0.664 177.423 176.870 -0.186 0.000 1.124 223 L CA -0.460 54.188 54.840 -0.319 0.000 0.816 223 L CB 0.907 42.773 42.059 -0.323 0.000 1.129 223 L HN 0.023 nan 8.230 nan 0.000 0.448 224 D N 1.870 122.190 120.400 -0.134 0.000 2.262 224 D HA 0.194 4.834 4.640 0.001 0.000 0.212 224 D C 0.338 176.593 176.300 -0.076 0.000 0.964 224 D CA 1.013 54.956 54.000 -0.094 0.000 0.875 224 D CB 1.005 41.757 40.800 -0.081 0.000 0.996 224 D HN 0.155 nan 8.370 nan 0.000 0.497 225 I N 1.594 122.129 120.570 -0.058 0.000 2.533 225 I HA 0.224 4.394 4.170 0.001 0.000 0.290 225 I C -0.872 175.260 176.117 0.024 0.000 1.056 225 I CA -0.855 60.444 61.300 -0.001 0.000 1.057 225 I CB 2.478 40.499 38.000 0.035 0.000 1.240 225 I HN -0.171 nan 8.210 nan 0.000 0.423 226 L N 8.113 129.367 121.223 0.052 0.000 2.324 226 L HA 0.403 4.744 4.340 0.001 0.000 0.274 226 L C -1.443 175.519 176.870 0.152 0.000 1.012 226 L CA -0.423 54.461 54.840 0.073 0.000 0.859 226 L CB 0.785 42.852 42.059 0.014 0.000 1.224 226 L HN 0.436 nan 8.230 nan 0.000 0.429 227 Y N 5.991 126.333 120.300 0.071 0.000 2.434 227 Y HA 0.526 5.077 4.550 0.001 0.000 0.341 227 Y C -0.352 175.579 175.900 0.052 0.000 0.965 227 Y CA -0.744 57.400 58.100 0.072 0.000 1.205 227 Y CB 0.836 39.349 38.460 0.088 0.000 1.121 227 Y HN 0.464 nan 8.280 nan 0.000 0.507 228 M N 5.737 125.261 119.600 -0.126 0.000 2.144 228 M HA 0.206 4.687 4.480 0.001 0.000 0.356 228 M C 0.233 176.316 176.300 -0.363 0.000 1.217 228 M CA -0.301 54.943 55.300 -0.094 0.000 1.087 228 M CB 0.850 33.461 32.600 0.019 0.000 1.609 228 M HN 0.689 nan 8.290 nan 0.000 0.467 229 T N 1.052 115.518 114.554 -0.147 0.000 2.902 229 T HA 0.598 4.948 4.350 0.001 0.000 0.280 229 T C 0.331 174.893 174.700 -0.230 0.000 0.992 229 T CA -0.873 61.117 62.100 -0.183 0.000 1.015 229 T CB 1.970 70.844 68.868 0.010 0.000 1.044 229 T HN 0.727 nan 8.240 nan 0.000 0.520 242 A N 1.618 124.309 122.820 -0.215 0.000 1.877 242 A HA -0.155 4.166 4.320 0.001 0.000 0.216 242 A C 1.893 179.375 177.584 -0.170 0.000 1.186 242 A CA 2.062 53.941 52.037 -0.263 0.000 0.620 242 A CB -0.831 18.129 19.000 -0.065 0.000 0.822 242 A HN 0.626 nan 8.150 nan 0.000 0.443 243 N N 0.071 118.739 118.700 -0.053 0.000 2.120 243 N HA -0.123 4.617 4.740 0.001 0.000 0.188 243 N C 1.815 177.371 175.510 0.077 0.000 1.024 243 N CA 1.714 54.774 53.050 0.017 0.000 0.852 243 N CB -0.323 38.200 38.487 0.059 0.000 1.003 243 N HN 0.295 nan 8.380 nan 0.000 0.424 244 V N 1.829 121.781 119.914 0.064 0.000 2.270 244 V HA -0.204 3.916 4.120 0.001 0.000 0.245 244 V C 2.534 178.720 176.094 0.153 0.000 1.043 244 V CA 1.532 63.921 62.300 0.148 0.000 1.014 244 V CB -0.550 31.297 31.823 0.040 0.000 0.645 244 V HN 0.324 nan 8.190 nan 0.000 0.447 245 K N 0.697 121.043 120.400 -0.089 0.000 1.978 245 K HA -0.239 4.081 4.320 0.001 0.000 0.214 245 K C 2.287 178.893 176.600 0.009 0.000 1.049 245 K CA 1.878 58.114 56.287 -0.085 0.000 0.939 245 K CB -0.571 31.733 32.500 -0.328 0.000 0.721 245 K HN 0.352 nan 8.250 nan 0.000 0.441 246 A N 1.639 124.433 122.820 -0.044 0.000 1.909 246 A HA -0.313 4.007 4.320 0.001 0.000 0.221 246 A C 2.012 179.596 177.584 0.001 0.000 1.223 246 A CA 2.576 54.600 52.037 -0.020 0.000 0.658 246 A CB -0.918 18.064 19.000 -0.030 0.000 0.831 246 A HN 0.788 nan 8.150 nan 0.000 0.462 247 Q N -3.145 116.671 119.800 0.026 0.000 2.319 247 Q HA 0.306 4.646 4.340 0.001 0.000 0.202 247 Q C 0.432 176.269 176.000 -0.272 0.000 0.896 247 Q CA 0.207 55.935 55.803 -0.126 0.000 0.942 247 Q CB 0.018 28.619 28.738 -0.228 0.000 1.083 247 Q HN 0.556 nan 8.270 nan 0.000 0.510 248 F N 0.704 120.657 119.950 0.005 0.000 2.688 248 F HA 0.425 4.952 4.527 0.000 0.000 0.310 248 F C 0.369 176.181 175.800 0.019 0.000 1.098 248 F CA -0.786 57.228 58.000 0.023 0.000 1.228 248 F CB 0.724 39.749 39.000 0.042 0.000 1.042 248 F HN -0.033 nan 8.300 nan 0.000 0.557 249 I N 2.062 122.707 120.570 0.126 0.000 2.648 249 I HA 0.003 4.173 4.170 0.001 0.000 0.284 249 I C -0.195 175.950 176.117 0.047 0.000 1.153 249 I CA -0.417 60.929 61.300 0.076 0.000 1.426 249 I CB 0.816 38.838 38.000 0.038 0.000 1.381 249 I HN -0.079 nan 8.210 nan 0.000 0.571 250 L N 8.214 129.463 121.223 0.042 0.000 2.292 250 L HA 0.446 4.787 4.340 0.001 0.000 0.284 250 L C -0.244 176.638 176.870 0.020 0.000 1.065 250 L CA 0.189 55.045 54.840 0.027 0.000 0.806 250 L CB 0.550 42.630 42.059 0.035 0.000 1.175 250 L HN 0.516 nan 8.230 nan 0.000 0.431 251 R N 1.928 122.437 120.500 0.016 0.000 2.854 251 R HA 0.395 4.735 4.340 0.001 0.000 0.271 251 R C 1.150 177.468 176.300 0.030 0.000 0.996 251 R CA 0.004 56.117 56.100 0.022 0.000 0.961 251 R CB 1.779 32.086 30.300 0.011 0.000 1.182 251 R HN 0.807 nan 8.270 nan 0.000 0.479 252 S N -0.165 115.563 115.700 0.046 0.000 2.400 252 S HA -0.176 4.295 4.470 0.001 0.000 0.232 252 S C 1.512 176.136 174.600 0.041 0.000 1.025 252 S CA 1.614 59.852 58.200 0.063 0.000 0.993 252 S CB -0.233 63.013 63.200 0.077 0.000 0.808 252 S HN 0.584 nan 8.310 nan 0.000 0.478 253 S N 2.554 118.267 115.700 0.021 0.000 2.400 253 S HA -0.130 4.340 4.470 0.001 0.000 0.232 253 S C 1.305 175.897 174.600 -0.013 0.000 1.025 253 S CA 1.352 59.555 58.200 0.006 0.000 0.993 253 S CB -0.575 62.624 63.200 -0.002 0.000 0.808 253 S HN 0.527 nan 8.310 nan 0.000 0.478 254 D N 1.276 121.664 120.400 -0.020 0.000 2.350 254 D HA 0.025 4.666 4.640 0.001 0.000 0.216 254 D C 1.148 177.401 176.300 -0.078 0.000 0.968 254 D CA 0.641 54.613 54.000 -0.046 0.000 0.894 254 D CB -0.126 40.649 40.800 -0.040 0.000 0.909 254 D HN 0.388 nan 8.370 nan 0.000 0.520 255 L N 0.743 121.923 121.223 -0.072 0.000 2.700 255 L HA 0.100 4.440 4.340 0.001 0.000 0.234 255 L C 0.625 177.411 176.870 -0.140 0.000 1.156 255 L CA -0.123 54.618 54.840 -0.165 0.000 0.946 255 L CB -0.032 41.925 42.059 -0.170 0.000 1.216 255 L HN -0.087 nan 8.230 nan 0.000 0.493 256 T N -2.175 112.340 114.554 -0.065 0.000 2.919 256 T HA 0.431 4.781 4.350 0.001 0.000 0.302 256 T C 1.266 175.921 174.700 -0.075 0.000 1.031 256 T CA 0.279 62.358 62.100 -0.036 0.000 1.127 256 T CB 1.554 70.411 68.868 -0.018 0.000 0.952 256 T HN 0.381 nan 8.240 nan 0.000 0.540 257 G N 0.879 109.644 108.800 -0.058 0.000 2.141 257 G HA2 0.040 4.000 3.960 0.001 0.000 0.242 257 G HA3 0.040 4.000 3.960 0.001 0.000 0.242 257 G C 0.272 175.104 174.900 -0.112 0.000 0.982 257 G CA -0.063 44.994 45.100 -0.072 0.000 0.662 257 G HN 1.420 nan 8.290 nan 0.000 0.527 258 A N -0.105 122.617 122.820 -0.162 0.000 2.332 258 A HA 0.760 5.081 4.320 0.001 0.000 0.258 258 A C 0.869 178.378 177.584 -0.124 0.000 1.087 258 A CA -0.136 51.752 52.037 -0.250 0.000 0.802 258 A CB 0.362 18.983 19.000 -0.631 0.000 1.042 258 A HN 0.527 nan 8.150 nan 0.000 0.489 259 R N 0.330 120.757 120.500 -0.122 0.000 2.623 259 R HA 0.044 4.384 4.340 0.001 0.000 0.271 259 R C 0.299 176.633 176.300 0.058 0.000 1.043 259 R CA 0.432 56.505 56.100 -0.046 0.000 1.083 259 R CB 0.423 30.681 30.300 -0.070 0.000 0.974 259 R HN 0.875 nan 8.270 nan 0.000 0.436 260 D N 1.622 122.069 120.400 0.078 0.000 2.363 260 D HA -0.147 4.493 4.640 0.001 0.000 0.220 260 D C 0.619 176.972 176.300 0.088 0.000 0.994 260 D CA 0.758 54.838 54.000 0.133 0.000 0.890 260 D CB -0.121 40.712 40.800 0.055 0.000 0.906 260 D HN 0.571 nan 8.370 nan 0.000 0.530 261 N N 0.541 119.264 118.700 0.038 0.000 2.336 261 N HA -0.034 4.706 4.740 0.001 0.000 0.189 261 N C 0.669 176.179 175.510 0.000 0.000 1.113 261 N CA -0.446 52.600 53.050 -0.007 0.000 0.858 261 N CB 0.017 38.478 38.487 -0.043 0.000 0.970 261 N HN 0.144 nan 8.380 nan 0.000 0.471 262 L N 2.018 123.276 121.223 0.058 0.000 2.540 262 L HA 0.079 4.419 4.340 0.001 0.000 0.276 262 L C -0.335 176.589 176.870 0.090 0.000 1.212 262 L CA 0.605 55.458 54.840 0.021 0.000 0.893 262 L CB 0.319 42.313 42.059 -0.109 0.000 1.138 262 L HN -0.061 nan 8.230 nan 0.000 0.491 263 K N 4.692 125.095 120.400 0.005 0.000 2.345 263 K HA 0.469 4.789 4.320 0.001 0.000 0.255 263 K C -1.308 175.335 176.600 0.071 0.000 0.934 263 K CA -0.646 55.649 56.287 0.013 0.000 0.801 263 K CB 2.032 34.438 32.500 -0.156 0.000 1.137 263 K HN 0.402 nan 8.250 nan 0.000 0.424 264 V N 4.486 124.483 119.914 0.138 0.000 2.406 264 V HA 0.294 4.414 4.120 0.001 0.000 0.272 264 V C -0.109 176.125 176.094 0.234 0.000 1.043 264 V CA -0.767 61.638 62.300 0.174 0.000 0.915 264 V CB 0.824 32.785 31.823 0.230 0.000 0.988 264 V HN 0.467 nan 8.190 nan 0.000 0.466 265 L N 4.554 125.870 121.223 0.155 0.000 2.322 265 L HA 0.726 5.066 4.340 0.001 0.000 0.269 265 L C -0.270 176.527 176.870 -0.121 0.000 1.012 265 L CA -0.337 54.551 54.840 0.079 0.000 0.815 265 L CB 1.580 43.679 42.059 0.067 0.000 1.295 265 L HN 0.678 nan 8.230 nan 0.000 0.438 266 H N 2.438 121.341 119.070 -0.277 0.000 3.137 266 H HA 0.240 4.796 4.556 0.000 0.000 0.336 266 H C -2.477 172.695 175.328 -0.260 0.000 1.055 266 H CA -1.038 54.774 56.048 -0.393 0.000 1.349 266 H CB 2.941 32.489 29.762 -0.357 0.000 1.939 266 H HN 0.316 nan 8.280 nan 0.000 0.487 267 P HA 0.006 nan 4.420 nan 0.000 0.226 267 P C -0.049 177.347 177.300 0.160 0.000 1.153 267 P CA 0.475 63.591 63.100 0.027 0.000 0.777 267 P CB 1.080 32.793 31.700 0.023 0.000 0.794 268 L N -2.857 118.584 121.223 0.363 0.000 0.584 268 L HA -0.079 4.261 4.340 0.001 0.000 0.356 268 L C -2.499 174.477 176.870 0.176 0.000 1.004 268 L CA -0.914 54.058 54.840 0.220 0.000 1.223 268 L CB -1.686 40.449 42.059 0.127 0.000 0.012 268 L HN 0.030 nan 8.230 nan 0.000 0.091 269 P HA 0.322 nan 4.420 nan 0.000 0.277 269 P C -1.382 175.878 177.300 -0.066 0.000 1.240 269 P CA -0.542 62.580 63.100 0.036 0.000 0.798 269 P CB 0.965 32.692 31.700 0.044 0.000 0.979 270 R N 1.450 121.760 120.500 -0.318 0.000 2.346 270 R HA 0.554 4.894 4.340 0.001 0.000 0.311 270 R C 0.312 176.507 176.300 -0.174 0.000 0.983 270 R CA -0.381 55.421 56.100 -0.496 0.000 0.880 270 R CB 0.573 30.308 30.300 -0.942 0.000 1.100 270 R HN 0.330 nan 8.270 nan 0.000 0.453 271 I N 0.148 120.674 120.570 -0.074 0.000 3.523 271 I HA 0.118 4.288 4.170 0.001 0.000 0.244 271 I C 0.536 176.646 176.117 -0.011 0.000 1.110 271 I CA 0.065 61.358 61.300 -0.013 0.000 1.517 271 I CB 0.318 38.342 38.000 0.039 0.000 1.505 271 I HN 0.622 nan 8.210 nan 0.000 0.460 272 D N -0.006 120.407 120.400 0.022 0.000 2.474 272 D HA 0.039 4.679 4.640 0.001 0.000 0.213 272 D C 1.531 177.843 176.300 0.019 0.000 1.120 272 D CA 0.275 54.289 54.000 0.023 0.000 0.836 272 D CB 0.635 41.467 40.800 0.052 0.000 1.019 272 D HN 0.164 nan 8.370 nan 0.000 0.507 273 E N 0.275 120.492 120.200 0.027 0.000 2.204 273 E HA 0.044 4.394 4.350 0.001 0.000 0.194 273 E C 0.525 177.127 176.600 0.002 0.000 0.989 273 E CA 0.789 57.224 56.400 0.057 0.000 0.824 273 E CB 0.492 30.280 29.700 0.147 0.000 0.756 273 E HN 0.305 nan 8.360 nan 0.000 0.477 274 I N 1.479 121.992 120.570 -0.095 0.000 2.439 274 I HA 0.154 4.324 4.170 0.001 0.000 0.285 274 I C -0.144 175.920 176.117 -0.089 0.000 1.021 274 I CA -0.930 60.295 61.300 -0.124 0.000 1.091 274 I CB 1.793 39.601 38.000 -0.320 0.000 1.242 274 I HN -0.080 nan 8.210 nan 0.000 0.439 275 T N 0.164 114.703 114.554 -0.023 0.000 2.900 275 T HA 0.036 4.386 4.350 0.001 0.000 0.307 275 T C 1.420 176.136 174.700 0.027 0.000 1.065 275 T CA -0.039 62.062 62.100 0.003 0.000 1.105 275 T CB 1.031 69.910 68.868 0.017 0.000 0.979 275 T HN 0.790 nan 8.240 nan 0.000 0.544 276 T N -1.355 113.224 114.554 0.042 0.000 3.007 276 T HA -0.129 4.221 4.350 0.001 0.000 0.270 276 T C 1.322 176.076 174.700 0.091 0.000 1.107 276 T CA 1.049 63.197 62.100 0.079 0.000 1.118 276 T CB -0.602 68.308 68.868 0.072 0.000 0.889 276 T HN 0.818 nan 8.240 nan 0.000 0.506 277 D N 1.370 121.812 120.400 0.070 0.000 2.312 277 D HA -0.044 4.596 4.640 0.001 0.000 0.211 277 D C 1.783 178.138 176.300 0.092 0.000 0.964 277 D CA 0.214 54.255 54.000 0.069 0.000 0.877 277 D CB -0.731 40.099 40.800 0.050 0.000 0.924 277 D HN 0.418 nan 8.370 nan 0.000 0.515 278 V N 1.024 121.009 119.914 0.117 0.000 2.809 278 V HA -0.151 3.969 4.120 0.001 0.000 0.256 278 V C 1.498 177.703 176.094 0.185 0.000 1.080 278 V CA 1.542 63.937 62.300 0.159 0.000 1.102 278 V CB -0.415 31.518 31.823 0.182 0.000 0.705 278 V HN 0.066 nan 8.190 nan 0.000 0.475 279 D N 0.268 120.788 120.400 0.201 0.000 2.178 279 D HA -0.119 4.521 4.640 0.001 0.000 0.201 279 D C 2.011 178.365 176.300 0.091 0.000 0.980 279 D CA 0.922 55.038 54.000 0.193 0.000 0.842 279 D CB -0.140 40.816 40.800 0.260 0.000 0.948 279 D HN 0.307 nan 8.370 nan 0.000 0.472 280 K N 0.624 121.069 120.400 0.074 0.000 2.426 280 K HA 0.055 4.375 4.320 0.001 0.000 0.193 280 K C 0.887 177.488 176.600 0.002 0.000 1.028 280 K CA 0.098 56.405 56.287 0.032 0.000 1.047 280 K CB -0.215 32.303 32.500 0.029 0.000 0.821 280 K HN 0.329 nan 8.250 nan 0.000 0.513 281 T N -0.300 114.264 114.554 0.017 0.000 2.813 281 T HA 0.157 4.508 4.350 0.001 0.000 0.297 281 T C -1.659 172.941 174.700 -0.167 0.000 1.036 281 T CA -1.293 60.782 62.100 -0.041 0.000 1.044 281 T CB 1.099 70.027 68.868 0.101 0.000 0.993 281 T HN -0.150 nan 8.240 nan 0.000 0.535 282 P HA 0.021 nan 4.420 nan 0.000 0.233 282 P C 0.533 177.589 177.300 -0.408 0.000 1.167 282 P CA 0.821 63.654 63.100 -0.445 0.000 0.770 282 P CB -0.192 31.135 31.700 -0.622 0.000 0.837 283 Y N 0.305 120.602 120.300 -0.004 0.000 2.490 283 Y HA 0.317 4.867 4.550 0.001 0.000 0.285 283 Y C 1.638 177.540 175.900 0.003 0.000 1.117 283 Y CA -0.555 57.540 58.100 -0.008 0.000 1.262 283 Y CB -1.301 37.157 38.460 -0.004 0.000 1.043 283 Y HN -0.164 nan 8.280 nan 0.000 0.553 284 A N 0.047 122.913 122.820 0.077 0.000 2.522 284 A HA 0.066 4.386 4.320 0.001 0.000 0.256 284 A C -0.462 177.015 177.584 -0.179 0.000 1.086 284 A CA 0.409 52.360 52.037 -0.143 0.000 0.763 284 A CB -0.489 18.353 19.000 -0.263 0.000 1.024 284 A HN 0.530 nan 8.150 nan 0.000 0.502 285 Y N 2.355 122.390 120.300 -0.441 0.000 2.830 285 Y HA 0.191 4.741 4.550 0.000 0.000 0.255 285 Y C 0.823 176.558 175.900 -0.274 0.000 1.130 285 Y CA -0.515 57.414 58.100 -0.284 0.000 1.217 285 Y CB -0.147 38.254 38.460 -0.099 0.000 1.296 285 Y HN 0.843 nan 8.280 nan 0.000 0.571 286 Y N -3.088 117.115 120.300 -0.162 0.000 2.293 286 Y HA -0.068 4.483 4.550 0.001 0.000 0.291 286 Y C 1.437 177.148 175.900 -0.316 0.000 1.137 286 Y CA 0.897 58.831 58.100 -0.276 0.000 1.202 286 Y CB -1.246 36.990 38.460 -0.374 0.000 0.990 286 Y HN -0.010 nan 8.280 nan 0.000 0.537 287 F N 0.757 120.632 119.950 -0.125 0.000 2.206 287 F HA -0.078 4.449 4.527 0.000 0.000 0.298 287 F C 2.251 177.944 175.800 -0.177 0.000 1.090 287 F CA 0.890 58.835 58.000 -0.092 0.000 1.323 287 F CB -0.992 37.951 39.000 -0.094 0.000 1.028 287 F HN 0.032 nan 8.300 nan 0.000 0.492 288 Q N 0.124 119.772 119.800 -0.253 0.000 2.119 288 Q HA -0.211 4.129 4.340 0.001 0.000 0.201 288 Q C 2.250 178.105 176.000 -0.241 0.000 0.972 288 Q CA 1.533 57.073 55.803 -0.438 0.000 0.847 288 Q CB -0.500 27.485 28.738 -1.254 0.000 0.903 288 Q HN 0.513 nan 8.270 nan 0.000 0.433 289 Q N 0.124 119.817 119.800 -0.180 0.000 2.030 289 Q HA -0.236 4.104 4.340 0.001 0.000 0.204 289 Q C 1.958 178.010 176.000 0.087 0.000 0.986 289 Q CA 1.696 57.538 55.803 0.065 0.000 0.843 289 Q CB -0.260 28.548 28.738 0.116 0.000 0.904 289 Q HN 0.420 nan 8.270 nan 0.000 0.420 290 A N 0.511 123.373 122.820 0.070 0.000 1.908 290 A HA -0.142 4.178 4.320 0.001 0.000 0.218 290 A C 2.306 179.912 177.584 0.037 0.000 1.181 290 A CA 1.745 53.828 52.037 0.076 0.000 0.627 290 A CB -1.421 17.653 19.000 0.124 0.000 0.818 290 A HN 0.640 nan 8.150 nan 0.000 0.445 291 G N -0.183 108.638 108.800 0.034 0.000 2.450 291 G HA2 -0.273 3.687 3.960 0.001 0.000 0.220 291 G HA3 -0.273 3.687 3.960 0.001 0.000 0.220 291 G C 1.310 176.211 174.900 0.001 0.000 1.130 291 G CA 1.035 46.136 45.100 0.002 0.000 0.760 291 G HN 0.532 nan 8.290 nan 0.000 0.557 292 N N 1.132 119.929 118.700 0.161 0.000 2.453 292 N HA -0.060 4.680 4.740 0.001 0.000 0.183 292 N C 2.274 177.863 175.510 0.131 0.000 1.041 292 N CA 0.945 54.215 53.050 0.368 0.000 0.900 292 N CB -0.486 38.337 38.487 0.561 0.000 0.961 292 N HN 0.317 nan 8.380 nan 0.000 0.443 293 G N 1.506 110.304 108.800 -0.004 0.000 2.450 293 G HA2 -0.191 3.770 3.960 0.001 0.000 0.220 293 G HA3 -0.191 3.770 3.960 0.001 0.000 0.220 293 G C 1.472 176.221 174.900 -0.252 0.000 1.130 293 G CA 0.263 45.297 45.100 -0.109 0.000 0.760 293 G HN 0.197 nan 8.290 nan 0.000 0.557 294 I N 0.482 120.823 120.570 -0.381 0.000 2.163 294 I HA -0.115 4.056 4.170 0.001 0.000 0.243 294 I C 2.492 178.295 176.117 -0.522 0.000 1.085 294 I CA 1.147 62.126 61.300 -0.535 0.000 1.347 294 I CB -1.165 36.367 38.000 -0.781 0.000 1.044 294 I HN 0.117 nan 8.210 nan 0.000 0.408 295 F N 0.977 120.852 119.950 -0.124 0.000 2.234 295 F HA 0.068 4.595 4.527 0.001 0.000 0.296 295 F C 2.614 178.226 175.800 -0.314 0.000 1.089 295 F CA 0.837 58.705 58.000 -0.221 0.000 1.343 295 F CB -1.333 37.499 39.000 -0.280 0.000 1.040 295 F HN -0.024 nan 8.300 nan 0.000 0.498 296 A N 0.538 123.237 122.820 -0.201 0.000 1.898 296 A HA -0.150 4.171 4.320 0.001 0.000 0.216 296 A C 2.318 179.829 177.584 -0.121 0.000 1.181 296 A CA 1.446 53.373 52.037 -0.185 0.000 0.620 296 A CB -0.597 18.344 19.000 -0.099 0.000 0.819 296 A HN 0.305 nan 8.150 nan 0.000 0.442 297 R N -0.761 119.633 120.500 -0.176 0.000 2.090 297 R HA -0.056 4.284 4.340 0.001 0.000 0.228 297 R C 2.455 178.724 176.300 -0.053 0.000 1.110 297 R CA 1.276 57.270 56.100 -0.177 0.000 0.973 297 R CB -0.298 29.709 30.300 -0.488 0.000 0.869 297 R HN 0.652 nan 8.270 nan 0.000 0.440 298 Q N 0.325 120.087 119.800 -0.064 0.000 2.096 298 Q HA -0.157 4.184 4.340 0.001 0.000 0.204 298 Q C 2.250 178.263 176.000 0.022 0.000 0.982 298 Q CA 1.705 57.507 55.803 -0.002 0.000 0.850 298 Q CB -0.185 28.562 28.738 0.014 0.000 0.901 298 Q HN 0.363 nan 8.270 nan 0.000 0.422 299 A N 0.888 123.708 122.820 -0.000 0.000 1.908 299 A HA -0.180 4.140 4.320 0.001 0.000 0.218 299 A C 2.064 179.669 177.584 0.036 0.000 1.181 299 A CA 1.120 53.161 52.037 0.007 0.000 0.627 299 A CB -0.712 18.265 19.000 -0.038 0.000 0.818 299 A HN 0.303 nan 8.150 nan 0.000 0.445 300 L N -0.758 120.491 121.223 0.044 0.000 2.017 300 L HA -0.173 4.167 4.340 0.001 0.000 0.208 300 L C 2.616 179.543 176.870 0.096 0.000 1.073 300 L CA 1.238 56.126 54.840 0.079 0.000 0.745 300 L CB -0.460 41.664 42.059 0.108 0.000 0.894 300 L HN 0.407 nan 8.230 nan 0.000 0.432 301 L N -0.728 120.556 121.223 0.101 0.000 2.083 301 L HA -0.200 4.140 4.340 0.001 0.000 0.209 301 L C 2.847 179.772 176.870 0.090 0.000 1.083 301 L CA 1.110 56.011 54.840 0.102 0.000 0.752 301 L CB -0.753 41.368 42.059 0.103 0.000 0.899 301 L HN 0.245 nan 8.230 nan 0.000 0.433 302 A N 0.322 123.188 122.820 0.077 0.000 1.883 302 A HA -0.186 4.134 4.320 0.001 0.000 0.217 302 A C 2.253 179.893 177.584 0.093 0.000 1.186 302 A CA 1.601 53.683 52.037 0.075 0.000 0.624 302 A CB -0.759 18.275 19.000 0.056 0.000 0.822 302 A HN 0.346 nan 8.150 nan 0.000 0.444 303 L N -0.037 121.241 121.223 0.090 0.000 2.056 303 L HA -0.147 4.193 4.340 0.001 0.000 0.207 303 L C 2.626 179.588 176.870 0.153 0.000 1.078 303 L CA 1.457 56.360 54.840 0.106 0.000 0.749 303 L CB -0.512 41.599 42.059 0.086 0.000 0.901 303 L HN 0.463 nan 8.230 nan 0.000 0.433 304 V N -3.206 116.787 119.914 0.132 0.000 2.809 304 V HA -0.109 4.011 4.120 0.001 0.000 0.256 304 V C 1.826 178.021 176.094 0.169 0.000 1.080 304 V CA 1.229 63.604 62.300 0.125 0.000 1.102 304 V CB -0.367 31.504 31.823 0.080 0.000 0.705 304 V HN 0.374 nan 8.190 nan 0.000 0.475 305 L N 0.150 121.489 121.223 0.194 0.000 2.616 305 L HA 0.398 4.738 4.340 0.001 0.000 0.229 305 L C 0.234 177.298 176.870 0.323 0.000 1.110 305 L CA 0.078 55.061 54.840 0.239 0.000 0.884 305 L CB 0.012 42.167 42.059 0.160 0.000 1.115 305 L HN 0.354 nan 8.230 nan 0.000 0.481 306 N N -0.120 118.748 118.700 0.280 0.000 2.399 306 N HA 0.317 5.058 4.740 0.001 0.000 0.280 306 N C 0.607 176.081 175.510 -0.059 0.000 1.008 306 N CA 0.111 53.234 53.050 0.122 0.000 0.894 306 N CB 2.233 40.756 38.487 0.060 0.000 1.273 306 N HN -0.097 nan 8.380 nan 0.000 0.486 307 A N 1.973 124.470 122.820 -0.539 0.000 1.858 307 A HA -0.136 4.184 4.320 0.001 0.000 0.216 307 A C 0.824 178.206 177.584 -0.336 0.000 1.190 307 A CA 1.457 52.962 52.037 -0.887 0.000 0.617 307 A CB -0.268 18.076 19.000 -1.094 0.000 0.827 307 A HN 0.695 nan 8.150 nan 0.000 0.443 308 E N -0.304 119.761 120.200 -0.225 0.000 2.216 308 E HA 0.536 4.886 4.350 0.001 0.000 0.279 308 E C -1.541 175.021 176.600 -0.062 0.000 0.997 308 E CA -0.859 55.471 56.400 -0.117 0.000 0.817 308 E CB 1.407 31.047 29.700 -0.099 0.000 1.096 308 E HN 0.094 nan 8.360 nan 0.000 0.393 309 L N 2.387 123.590 121.223 -0.033 0.000 2.457 309 L HA 0.638 4.979 4.340 0.001 0.000 0.266 309 L C -0.935 175.933 176.870 -0.004 0.000 0.979 309 L CA -0.245 54.590 54.840 -0.009 0.000 0.857 309 L CB 1.326 43.390 42.059 0.009 0.000 1.213 309 L HN 0.813 nan 8.230 nan 0.000 0.418 310 A N 0.000 122.818 122.820 -0.003 0.000 2.254 310 A HA 0.000 4.320 4.320 0.001 0.000 0.244 310 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 310 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 310 A HN 0.000 nan 8.150 nan 0.000 0.486